REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1cy6_1_A DATA FIRST_RESID 2 DATA SEQUENCE GKALVIVESP AKAKTINKYL GSDYVVKSSV GHIRDLPTXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX DERGALVNRM GVDPWHNWEA HYEVLPGKEK VVSELKQLAE DATA SEQUENCE KADHIYLATD LDREGEAIAW HLREVIGGDD ARYSRVVFNE ITKNAIRQAF DATA SEQUENCE NKPGELNIDR VNAQQARRFM DRVVGYMVSP LLWKKIARGL SAGRVQSVAV DATA SEQUENCE RLVVEREREI KAFVPEEFWE VDASTTTPSG EALALQVTHQ NDKPFRPVNK DATA SEQUENCE EQTQAAVSLL EKARYSVLER EDKPTTSKPG APFITSTLQQ AASTRLGFGV DATA SEQUENCE KKTMMMAQRL YEAGYITYMR TDSTNLSQDA VNMVRGYISD NFGKKYLPES DATA SEQUENCE PNQYAXXXXX XXAHEAIRPS DVNVMAESLK DMEADAQKLY QLIWRQFVAC DATA SEQUENCE QMTPAKYDST TLTVGAGDFR LKARGRILRF DGWTKVMPAL RXXXEDRILP DATA SEQUENCE AVNKGDALTL VELTPAQHFT KPPARFSEAS LVKELEKRGI GRPSTYASII DATA SEQUENCE STIQDRGYVR VENRRFYAEK MGEIVTDRLE ENFRELMNYD FTAQMENSLD DATA SEQUENCE QVANHEAEWK AVLDHFFSDF TQQLDKAEKD PEEGGMRPNQ MVLT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 2 G C 0.000 174.881 174.900 -0.031 0.000 0.946 2 G CA 0.000 45.088 45.100 -0.020 0.000 0.502 3 K N 0.490 120.877 120.400 -0.021 0.000 2.385 3 K HA 0.762 5.081 4.320 -0.002 0.000 0.248 3 K C -0.582 176.025 176.600 0.013 0.000 0.955 3 K CA -0.531 55.733 56.287 -0.039 0.000 0.816 3 K CB 2.779 35.256 32.500 -0.039 0.000 1.250 3 K HN 0.236 nan 8.250 nan 0.000 0.434 4 A N 1.715 124.540 122.820 0.008 0.000 2.340 4 A HA 0.397 4.716 4.320 -0.002 0.000 0.268 4 A C -0.816 176.906 177.584 0.231 0.000 1.100 4 A CA -0.439 51.714 52.037 0.192 0.000 0.803 4 A CB 0.213 19.400 19.000 0.313 0.000 1.043 4 A HN 0.591 nan 8.150 nan 0.000 0.488 5 L N 3.776 125.161 121.223 0.269 0.000 2.283 5 L HA 0.534 4.873 4.340 -0.002 0.000 0.281 5 L C -0.841 176.208 176.870 0.299 0.000 1.033 5 L CA -0.118 54.852 54.840 0.216 0.000 0.848 5 L CB 1.104 43.242 42.059 0.132 0.000 1.226 5 L HN 0.371 nan 8.230 nan 0.000 0.429 6 V N 6.516 126.598 119.914 0.280 0.000 2.432 6 V HA 0.422 4.541 4.120 -0.002 0.000 0.275 6 V C 0.348 176.563 176.094 0.201 0.000 1.043 6 V CA -0.312 62.167 62.300 0.298 0.000 0.925 6 V CB 1.235 33.179 31.823 0.202 0.000 0.985 6 V HN 0.584 nan 8.190 nan 0.000 0.466 7 I N 5.830 126.522 120.570 0.202 0.000 2.406 7 I HA 0.606 4.775 4.170 -0.002 0.000 0.290 7 I C -0.079 176.112 176.117 0.123 0.000 0.999 7 I CA -0.661 60.719 61.300 0.134 0.000 1.124 7 I CB 1.890 39.955 38.000 0.108 0.000 1.289 7 I HN 0.545 nan 8.210 nan 0.000 0.441 8 V N 2.967 122.938 119.914 0.094 0.000 3.181 8 V HA 0.564 4.683 4.120 -0.002 0.000 0.314 8 V C 0.525 176.647 176.094 0.046 0.000 1.173 8 V CA -0.536 61.817 62.300 0.089 0.000 1.052 8 V CB 1.861 33.745 31.823 0.102 0.000 1.123 8 V HN 0.819 nan 8.190 nan 0.000 0.454 9 E N 0.584 120.806 120.200 0.035 0.000 2.498 9 E HA 0.214 4.563 4.350 -0.002 0.000 0.203 9 E C 0.444 177.049 176.600 0.009 0.000 1.013 9 E CA 0.673 57.074 56.400 0.001 0.000 0.927 9 E CB 0.549 30.224 29.700 -0.041 0.000 1.012 9 E HN 0.937 nan 8.360 nan 0.000 0.482 10 S N -0.410 115.306 115.700 0.026 0.000 2.564 10 S HA 0.486 4.955 4.470 -0.002 0.000 0.274 10 S C -2.578 172.030 174.600 0.013 0.000 1.124 10 S CA -1.301 56.913 58.200 0.022 0.000 0.869 10 S CB 2.545 65.766 63.200 0.034 0.000 1.105 10 S HN -0.322 nan 8.310 nan 0.000 0.472 11 P HA 0.024 nan 4.420 nan 0.000 0.215 11 P C 1.715 179.006 177.300 -0.014 0.000 1.157 11 P CA 2.091 65.189 63.100 -0.002 0.000 0.863 11 P CB -0.165 31.535 31.700 -0.000 0.000 0.787 12 A N 0.134 122.947 122.820 -0.012 0.000 1.917 12 A HA -0.271 4.048 4.320 -0.002 0.000 0.219 12 A C 2.283 179.837 177.584 -0.050 0.000 1.182 12 A CA 2.170 54.190 52.037 -0.028 0.000 0.633 12 A CB -1.313 17.678 19.000 -0.014 0.000 0.819 12 A HN 0.155 nan 8.150 nan 0.000 0.448 13 K N -0.550 119.830 120.400 -0.033 0.000 2.155 13 K HA 0.046 4.365 4.320 -0.002 0.000 0.203 13 K C 2.038 178.614 176.600 -0.041 0.000 1.052 13 K CA 0.996 57.255 56.287 -0.046 0.000 0.948 13 K CB -0.271 32.232 32.500 0.004 0.000 0.728 13 K HN 0.369 nan 8.250 nan 0.000 0.448 14 A N 1.492 124.296 122.820 -0.026 0.000 1.930 14 A HA -0.141 4.178 4.320 -0.002 0.000 0.217 14 A C 2.018 179.563 177.584 -0.064 0.000 1.175 14 A CA 1.300 53.320 52.037 -0.029 0.000 0.627 14 A CB -0.364 18.629 19.000 -0.013 0.000 0.815 14 A HN 0.271 nan 8.150 nan 0.000 0.443 15 K N -0.673 119.684 120.400 -0.072 0.000 2.002 15 K HA -0.137 4.182 4.320 -0.002 0.000 0.209 15 K C 2.040 178.555 176.600 -0.142 0.000 1.048 15 K CA 1.935 58.165 56.287 -0.096 0.000 0.930 15 K CB -0.358 32.092 32.500 -0.085 0.000 0.714 15 K HN 0.467 nan 8.250 nan 0.000 0.438 16 T N 1.714 116.182 114.554 -0.144 0.000 2.746 16 T HA -0.126 4.222 4.350 -0.002 0.000 0.267 16 T C 1.793 176.390 174.700 -0.172 0.000 1.039 16 T CA 1.224 63.221 62.100 -0.172 0.000 1.142 16 T CB -0.111 68.662 68.868 -0.157 0.000 0.866 16 T HN 0.264 nan 8.240 nan 0.000 0.444 17 I N 1.180 121.674 120.570 -0.126 0.000 2.830 17 I HA -0.085 4.083 4.170 -0.002 0.000 0.263 17 I C 2.094 178.105 176.117 -0.177 0.000 1.230 17 I CA 0.733 61.968 61.300 -0.107 0.000 1.480 17 I CB -0.067 37.872 38.000 -0.101 0.000 1.095 17 I HN 0.120 nan 8.210 nan 0.000 0.455 18 N N 1.209 119.787 118.700 -0.202 0.000 2.396 18 N HA -0.109 4.630 4.740 -0.002 0.000 0.180 18 N C 1.314 176.647 175.510 -0.296 0.000 1.028 18 N CA 0.775 53.702 53.050 -0.206 0.000 0.893 18 N CB 0.091 38.488 38.487 -0.150 0.000 0.967 18 N HN 0.396 nan 8.380 nan 0.000 0.440 19 K N -0.207 119.892 120.400 -0.501 0.000 2.525 19 K HA -0.055 4.263 4.320 -0.002 0.000 0.192 19 K C 0.012 176.095 176.600 -0.862 0.000 1.029 19 K CA 0.590 56.436 56.287 -0.735 0.000 1.029 19 K CB 0.203 32.080 32.500 -1.038 0.000 0.814 19 K HN 0.303 nan 8.250 nan 0.000 0.503 20 Y N -0.332 119.864 120.300 -0.174 0.000 2.738 20 Y HA 0.307 4.856 4.550 -0.002 0.000 0.249 20 Y C -0.135 175.609 175.900 -0.260 0.000 1.157 20 Y CA -0.488 57.497 58.100 -0.192 0.000 1.189 20 Y CB 0.579 38.914 38.460 -0.209 0.000 1.262 20 Y HN -0.193 nan 8.280 nan 0.000 0.554 21 L N 0.279 121.396 121.223 -0.177 0.000 2.356 21 L HA 0.696 5.035 4.340 -0.002 0.000 0.277 21 L C 0.957 177.818 176.870 -0.014 0.000 0.996 21 L CA -0.995 53.700 54.840 -0.241 0.000 0.822 21 L CB 1.715 43.506 42.059 -0.447 0.000 1.256 21 L HN 0.269 nan 8.230 nan 0.000 0.413 22 G N 1.137 110.021 108.800 0.140 0.000 2.593 22 G HA2 0.044 4.002 3.960 -0.002 0.000 0.279 22 G HA3 0.044 4.002 3.960 -0.002 0.000 0.279 22 G C 0.890 175.826 174.900 0.061 0.000 1.329 22 G CA -0.084 45.075 45.100 0.098 0.000 1.036 22 G HN 0.684 nan 8.290 nan 0.000 0.555 23 S N 0.517 116.213 115.700 -0.006 0.000 2.382 23 S HA -0.132 4.337 4.470 -0.002 0.000 0.228 23 S C 1.863 176.425 174.600 -0.064 0.000 1.027 23 S CA 1.577 59.759 58.200 -0.030 0.000 0.991 23 S CB -0.236 62.941 63.200 -0.037 0.000 0.823 23 S HN 0.777 nan 8.310 nan 0.000 0.469 24 D N -0.190 120.121 120.400 -0.148 0.000 2.371 24 D HA -0.073 4.566 4.640 -0.002 0.000 0.221 24 D C -0.217 175.872 176.300 -0.352 0.000 0.986 24 D CA 0.448 54.289 54.000 -0.265 0.000 0.899 24 D CB -0.290 40.292 40.800 -0.364 0.000 0.902 24 D HN 0.367 nan 8.370 nan 0.000 0.530 25 Y N 0.001 120.259 120.300 -0.070 0.000 2.387 25 Y HA 0.440 4.989 4.550 -0.002 0.000 0.336 25 Y C 0.159 176.026 175.900 -0.055 0.000 1.067 25 Y CA -1.143 56.908 58.100 -0.082 0.000 1.114 25 Y CB 2.342 40.688 38.460 -0.191 0.000 1.208 25 Y HN -0.337 nan 8.280 nan 0.000 0.458 26 V N 4.482 124.484 119.914 0.146 0.000 2.385 26 V HA 0.279 4.397 4.120 -0.002 0.000 0.277 26 V C -0.574 175.572 176.094 0.086 0.000 1.012 26 V CA -0.902 61.447 62.300 0.082 0.000 0.832 26 V CB 1.001 32.859 31.823 0.059 0.000 1.028 26 V HN 0.553 nan 8.190 nan 0.000 0.436 27 V N 4.218 124.162 119.914 0.050 0.000 2.732 27 V HA 0.578 4.697 4.120 -0.002 0.000 0.297 27 V C 0.025 176.143 176.094 0.039 0.000 1.060 27 V CA -0.341 61.985 62.300 0.043 0.000 1.038 27 V CB 1.576 33.399 31.823 -0.000 0.000 1.003 27 V HN 0.856 nan 8.190 nan 0.000 0.481 28 K N 2.461 122.891 120.400 0.051 0.000 2.550 28 K HA 0.502 4.821 4.320 -0.002 0.000 0.252 28 K C -0.518 176.107 176.600 0.041 0.000 0.943 28 K CA -0.189 56.121 56.287 0.040 0.000 0.806 28 K CB 2.035 34.561 32.500 0.044 0.000 1.289 28 K HN 0.876 nan 8.250 nan 0.000 0.435 29 S N 1.278 116.995 115.700 0.028 0.000 2.654 29 S HA 0.398 4.866 4.470 -0.002 0.000 0.283 29 S C 0.284 174.896 174.600 0.019 0.000 1.180 29 S CA -0.021 58.194 58.200 0.025 0.000 1.021 29 S CB 1.437 64.648 63.200 0.018 0.000 1.018 29 S HN 0.733 nan 8.310 nan 0.000 0.532 30 S N 0.249 115.955 115.700 0.011 0.000 2.601 30 S HA 0.165 4.634 4.470 -0.002 0.000 0.244 30 S C 0.777 175.378 174.600 0.003 0.000 1.001 30 S CA -0.001 58.202 58.200 0.004 0.000 0.984 30 S CB -1.052 62.144 63.200 -0.007 0.000 0.842 30 S HN 2.042 nan 8.310 nan 0.000 0.474 31 V N -1.027 118.892 119.914 0.008 0.000 5.114 31 V HA 0.093 4.211 4.120 -0.002 0.000 0.239 31 V C 0.841 176.948 176.094 0.022 0.000 0.680 31 V CA 0.469 62.778 62.300 0.015 0.000 0.660 31 V CB -2.543 29.291 31.823 0.019 0.000 0.454 31 V HN 1.696 nan 8.190 nan 0.000 0.752 32 G N -0.210 108.590 108.800 -0.001 0.000 2.331 32 G HA2 0.170 4.129 3.960 -0.002 0.000 0.402 32 G HA3 0.170 4.129 3.960 -0.002 0.000 0.402 32 G C -0.862 174.009 174.900 -0.048 0.000 1.275 32 G CA -0.196 44.915 45.100 0.018 0.000 1.003 32 G HN 1.386 nan 8.290 nan 0.000 0.500 33 H N 0.914 119.980 119.070 -0.006 0.000 2.864 33 H HA 0.405 4.960 4.556 -0.002 0.000 0.281 33 H C 1.698 176.995 175.328 -0.053 0.000 1.093 33 H CA -0.606 55.419 56.048 -0.037 0.000 1.453 33 H CB 0.765 30.501 29.762 -0.045 0.000 1.462 33 H HN 0.378 nan 8.280 nan 0.000 0.480 34 I N 1.554 122.128 120.570 0.006 0.000 2.315 34 I HA -0.070 4.099 4.170 -0.002 0.000 0.248 34 I C 1.114 177.208 176.117 -0.039 0.000 1.117 34 I CA 1.164 62.456 61.300 -0.014 0.000 1.404 34 I CB -0.278 37.704 38.000 -0.031 0.000 1.071 34 I HN 0.508 nan 8.210 nan 0.000 0.419 35 R N 0.064 120.485 120.500 -0.131 0.000 2.771 35 R HA 0.439 4.778 4.340 -0.002 0.000 0.274 35 R C -1.615 174.507 176.300 -0.296 0.000 0.987 35 R CA -0.414 55.580 56.100 -0.176 0.000 0.908 35 R CB 2.470 32.665 30.300 -0.174 0.000 1.213 35 R HN 0.049 nan 8.270 nan 0.000 0.468 36 D N 1.356 121.731 120.400 -0.041 0.000 2.809 36 D HA 0.205 4.844 4.640 -0.002 0.000 0.336 36 D C -1.298 175.179 176.300 0.295 0.000 1.367 36 D CA -0.585 53.477 54.000 0.103 0.000 0.815 36 D CB 0.901 41.712 40.800 0.020 0.000 1.381 36 D HN 0.368 nan 8.370 nan 0.000 0.471 37 L N 1.403 122.800 121.223 0.290 0.000 2.464 37 L HA 0.389 4.728 4.340 -0.002 0.000 0.264 37 L C -1.518 175.417 176.870 0.107 0.000 1.199 37 L CA -1.371 53.579 54.840 0.183 0.000 0.818 37 L CB 0.314 42.454 42.059 0.136 0.000 1.102 37 L HN 0.416 nan 8.230 nan 0.000 0.473 38 P HA -0.005 nan 4.420 nan 0.000 0.265 38 P C -0.172 177.174 177.300 0.077 0.000 1.187 38 P CA 0.275 63.406 63.100 0.053 0.000 0.766 38 P CB 0.646 32.348 31.700 0.004 0.000 0.820 63 E N -0.132 119.345 120.200 -1.205 0.000 2.320 63 E HA 0.752 5.101 4.350 -0.002 0.000 0.264 63 E C -0.492 175.668 176.600 -0.734 0.000 0.923 63 E CA -1.183 54.191 56.400 -1.711 0.000 0.796 63 E CB 2.530 31.268 29.700 -1.603 0.000 1.262 63 E HN -0.141 nan 8.360 nan 0.000 0.428 64 R N 0.663 120.843 120.500 -0.534 0.000 2.468 64 R HA 0.323 4.662 4.340 -0.002 0.000 0.302 64 R C 0.650 176.897 176.300 -0.089 0.000 1.041 64 R CA 0.135 56.113 56.100 -0.203 0.000 0.899 64 R CB 0.906 31.150 30.300 -0.093 0.000 1.167 64 R HN 0.839 nan 8.270 nan 0.000 0.483 65 G N 2.549 111.302 108.800 -0.077 0.000 2.507 65 G HA2 -0.349 3.610 3.960 -0.002 0.000 0.221 65 G HA3 -0.349 3.610 3.960 -0.002 0.000 0.221 65 G C 1.189 176.085 174.900 -0.005 0.000 1.119 65 G CA 1.009 46.088 45.100 -0.035 0.000 0.751 65 G HN 0.702 nan 8.290 nan 0.000 0.574 66 A N 0.456 123.277 122.820 0.001 0.000 1.865 66 A HA 0.004 4.323 4.320 -0.002 0.000 0.217 66 A C 2.411 180.031 177.584 0.060 0.000 1.191 66 A CA 1.515 53.569 52.037 0.027 0.000 0.623 66 A CB -0.544 18.475 19.000 0.032 0.000 0.826 66 A HN 0.384 nan 8.150 nan 0.000 0.444 67 L N -0.314 120.959 121.223 0.084 0.000 1.976 67 L HA -0.179 4.159 4.340 -0.002 0.000 0.209 67 L C 2.580 179.523 176.870 0.122 0.000 1.071 67 L CA 1.808 56.734 54.840 0.144 0.000 0.746 67 L CB -0.432 41.750 42.059 0.206 0.000 0.890 67 L HN 0.284 nan 8.230 nan 0.000 0.432 68 V N 0.657 120.643 119.914 0.119 0.000 2.250 68 V HA -0.428 3.691 4.120 -0.002 0.000 0.253 68 V C 2.082 178.165 176.094 -0.020 0.000 1.065 68 V CA 2.649 64.986 62.300 0.061 0.000 1.039 68 V CB -1.107 30.757 31.823 0.069 0.000 0.647 68 V HN 0.585 nan 8.190 nan 0.000 0.446 69 N N -0.411 118.276 118.700 -0.021 0.000 2.104 69 N HA -0.208 4.531 4.740 -0.002 0.000 0.190 69 N C 2.010 177.486 175.510 -0.057 0.000 1.024 69 N CA 1.376 54.385 53.050 -0.068 0.000 0.853 69 N CB -0.230 38.226 38.487 -0.051 0.000 1.008 69 N HN 0.505 nan 8.380 nan 0.000 0.424 70 R N 0.612 121.124 120.500 0.020 0.000 2.075 70 R HA 0.039 4.378 4.340 -0.002 0.000 0.232 70 R C 2.272 178.578 176.300 0.010 0.000 1.126 70 R CA 1.012 57.166 56.100 0.090 0.000 0.963 70 R CB -0.207 30.224 30.300 0.218 0.000 0.858 70 R HN 0.312 nan 8.270 nan 0.000 0.435 71 M N -0.691 118.848 119.600 -0.101 0.000 2.132 71 M HA 0.011 4.490 4.480 -0.002 0.000 0.263 71 M C 1.179 177.311 176.300 -0.279 0.000 1.065 71 M CA 1.583 56.659 55.300 -0.374 0.000 1.122 71 M CB -0.054 32.374 32.600 -0.286 0.000 1.365 71 M HN 0.510 nan 8.290 nan 0.000 0.411 72 G N 1.026 109.710 108.800 -0.192 0.000 2.149 72 G HA2 -0.163 3.796 3.960 -0.002 0.000 0.235 72 G HA3 -0.163 3.796 3.960 -0.002 0.000 0.235 72 G C -0.340 174.412 174.900 -0.247 0.000 1.018 72 G CA 0.084 45.078 45.100 -0.177 0.000 0.728 72 G HN 0.412 nan 8.290 nan 0.000 0.508 73 V N -0.100 119.639 119.914 -0.292 0.000 2.882 73 V HA 0.543 4.661 4.120 -0.002 0.000 0.295 73 V C -1.724 174.165 176.094 -0.341 0.000 1.273 73 V CA -0.668 61.366 62.300 -0.443 0.000 0.949 73 V CB 2.106 33.471 31.823 -0.764 0.000 1.071 73 V HN 0.286 nan 8.190 nan 0.000 0.432 74 D N 7.822 128.028 120.400 -0.323 0.000 2.473 74 D HA 0.409 5.048 4.640 -0.002 0.000 0.226 74 D C -1.753 174.142 176.300 -0.675 0.000 1.089 74 D CA -1.755 52.074 54.000 -0.285 0.000 0.883 74 D CB 2.272 43.027 40.800 -0.076 0.000 1.029 74 D HN 0.373 nan 8.370 nan 0.000 0.517 75 P HA -0.017 nan 4.420 nan 0.000 0.239 75 P C 0.733 176.980 177.300 -1.755 0.000 1.184 75 P CA 0.356 62.043 63.100 -2.355 0.000 0.760 75 P CB 0.110 30.130 31.700 -2.801 0.000 0.884 76 W N -1.179 119.705 121.300 -0.694 0.000 3.058 76 W HA 0.162 4.821 4.660 -0.002 0.000 0.306 76 W C 0.247 176.456 176.519 -0.516 0.000 1.188 76 W CA 0.117 57.187 57.345 -0.459 0.000 1.651 76 W CB -0.254 29.046 29.460 -0.267 0.000 1.051 76 W HN 0.170 nan 8.180 nan 0.000 0.592 77 H N 0.642 119.606 119.070 -0.176 0.000 2.429 77 H HA 0.183 4.738 4.556 -0.002 0.000 0.237 77 H C 0.349 175.564 175.328 -0.189 0.000 1.378 77 H CA -0.168 55.808 56.048 -0.119 0.000 1.170 77 H CB -0.623 29.103 29.762 -0.059 0.000 1.671 77 H HN -0.057 nan 8.280 nan 0.000 0.541 78 N N 1.448 120.013 118.700 -0.225 0.000 2.708 78 N HA -0.241 4.498 4.740 -0.002 0.000 0.251 78 N C -0.843 174.643 175.510 -0.040 0.000 1.017 78 N CA 0.688 53.655 53.050 -0.139 0.000 0.742 78 N CB -0.420 38.079 38.487 0.020 0.000 0.943 78 N HN 0.756 nan 8.380 nan 0.000 0.539 79 W N -1.664 119.519 121.300 -0.194 0.000 4.706 79 W HA -0.211 4.448 4.660 -0.002 0.000 0.366 79 W C 0.515 176.946 176.519 -0.146 0.000 1.382 79 W CA 0.481 57.677 57.345 -0.249 0.000 0.832 79 W CB -2.028 27.267 29.460 -0.276 0.000 2.504 79 W HN 0.314 nan 8.180 nan 0.000 1.403 80 E N 1.389 121.589 120.200 -0.001 0.000 2.376 80 E HA 0.527 4.876 4.350 -0.002 0.000 0.266 80 E C 0.566 177.148 176.600 -0.029 0.000 1.009 80 E CA 0.701 57.130 56.400 0.048 0.000 0.902 80 E CB 0.635 30.353 29.700 0.030 0.000 0.972 80 E HN 0.248 nan 8.360 nan 0.000 0.439 81 A N 4.312 127.146 122.820 0.023 0.000 2.288 81 A HA 0.490 4.809 4.320 -0.002 0.000 0.328 81 A C -0.993 176.532 177.584 -0.098 0.000 1.123 81 A CA -0.527 51.427 52.037 -0.139 0.000 0.861 81 A CB 1.078 19.970 19.000 -0.179 0.000 1.272 81 A HN 0.765 nan 8.150 nan 0.000 0.490 82 H N 0.871 119.761 119.070 -0.299 0.000 2.488 82 H HA 0.373 4.928 4.556 -0.002 0.000 0.237 82 H C -1.519 173.731 175.328 -0.130 0.000 1.395 82 H CA -0.414 55.549 56.048 -0.143 0.000 1.491 82 H CB -0.303 29.406 29.762 -0.089 0.000 1.567 82 H HN 0.575 nan 8.280 nan 0.000 0.508 83 Y N 1.710 122.131 120.300 0.202 0.000 2.240 83 Y HA 0.293 4.842 4.550 -0.002 0.000 0.341 83 Y C 0.873 176.866 175.900 0.155 0.000 1.326 83 Y CA 0.015 58.236 58.100 0.202 0.000 1.569 83 Y CB 0.754 39.342 38.460 0.214 0.000 1.426 83 Y HN 0.509 nan 8.280 nan 0.000 0.587 84 E N -2.014 118.362 120.200 0.293 0.000 2.552 84 E HA 0.266 4.615 4.350 -0.002 0.000 0.297 84 E C -1.944 174.724 176.600 0.113 0.000 1.038 84 E CA -0.881 55.626 56.400 0.178 0.000 0.856 84 E CB 0.984 30.811 29.700 0.213 0.000 1.222 84 E HN 0.416 nan 8.360 nan 0.000 0.422 85 V N 3.961 123.917 119.914 0.071 0.000 2.681 85 V HA -0.036 4.083 4.120 -0.002 0.000 0.306 85 V C 0.305 176.427 176.094 0.047 0.000 1.077 85 V CA 0.627 62.952 62.300 0.041 0.000 1.224 85 V CB -0.041 31.800 31.823 0.031 0.000 0.879 85 V HN 0.595 nan 8.190 nan 0.000 0.494 86 L N 7.922 129.167 121.223 0.036 0.000 2.472 86 L HA 0.297 4.635 4.340 -0.002 0.000 0.260 86 L C -1.849 175.043 176.870 0.036 0.000 1.209 86 L CA -1.606 53.257 54.840 0.039 0.000 0.817 86 L CB 0.083 42.164 42.059 0.037 0.000 1.106 86 L HN 0.524 nan 8.230 nan 0.000 0.479 87 P HA -0.112 nan 4.420 nan 0.000 0.257 87 P C 0.578 177.895 177.300 0.029 0.000 1.153 87 P CA 1.113 64.231 63.100 0.032 0.000 0.762 87 P CB 0.188 31.906 31.700 0.030 0.000 0.743 88 G N 3.196 112.012 108.800 0.026 0.000 2.309 88 G HA2 -0.319 3.640 3.960 -0.002 0.000 0.286 88 G HA3 -0.319 3.640 3.960 -0.002 0.000 0.286 88 G C 1.085 175.999 174.900 0.022 0.000 1.002 88 G CA 0.191 45.305 45.100 0.023 0.000 0.786 88 G HN 0.479 nan 8.290 nan 0.000 0.511 89 K N -0.338 120.077 120.400 0.024 0.000 2.367 89 K HA 0.142 4.460 4.320 -0.002 0.000 0.194 89 K C 1.901 178.512 176.600 0.018 0.000 1.027 89 K CA 0.583 56.884 56.287 0.022 0.000 1.075 89 K CB 0.307 32.822 32.500 0.024 0.000 0.845 89 K HN 0.411 nan 8.250 nan 0.000 0.529 90 E N 1.974 122.186 120.200 0.019 0.000 2.331 90 E HA -0.157 4.192 4.350 -0.002 0.000 0.199 90 E C 1.116 177.724 176.600 0.014 0.000 1.008 90 E CA 1.417 57.827 56.400 0.017 0.000 0.843 90 E CB 0.133 29.844 29.700 0.018 0.000 0.761 90 E HN 0.221 nan 8.360 nan 0.000 0.507 91 K N -0.855 119.554 120.400 0.014 0.000 2.137 91 K HA 0.023 4.342 4.320 -0.002 0.000 0.202 91 K C 2.046 178.653 176.600 0.012 0.000 1.052 91 K CA 1.092 57.387 56.287 0.013 0.000 0.961 91 K CB 0.089 32.596 32.500 0.013 0.000 0.741 91 K HN 0.010 nan 8.250 nan 0.000 0.452 92 V N 1.648 121.570 119.914 0.013 0.000 2.427 92 V HA -0.182 3.937 4.120 -0.002 0.000 0.248 92 V C 2.328 178.429 176.094 0.011 0.000 1.051 92 V CA 1.264 63.572 62.300 0.012 0.000 1.048 92 V CB -0.360 31.470 31.823 0.013 0.000 0.666 92 V HN 0.036 nan 8.190 nan 0.000 0.456 93 V N 0.339 120.258 119.914 0.009 0.000 2.392 93 V HA -0.252 3.867 4.120 -0.002 0.000 0.249 93 V C 2.529 178.628 176.094 0.009 0.000 1.059 93 V CA 2.339 64.643 62.300 0.006 0.000 1.051 93 V CB -0.810 31.015 31.823 0.004 0.000 0.658 93 V HN 0.593 nan 8.190 nan 0.000 0.455 94 S N -0.495 115.211 115.700 0.010 0.000 2.355 94 S HA -0.242 4.227 4.470 -0.002 0.000 0.222 94 S C 2.000 176.607 174.600 0.012 0.000 1.031 94 S CA 1.603 59.809 58.200 0.010 0.000 0.993 94 S CB -0.322 62.884 63.200 0.010 0.000 0.859 94 S HN 0.717 nan 8.310 nan 0.000 0.453 95 E N 0.732 120.939 120.200 0.012 0.000 2.204 95 E HA -0.065 4.284 4.350 -0.002 0.000 0.195 95 E C 1.852 178.463 176.600 0.018 0.000 0.990 95 E CA 0.577 56.986 56.400 0.014 0.000 0.821 95 E CB -0.065 29.643 29.700 0.013 0.000 0.750 95 E HN 0.427 nan 8.360 nan 0.000 0.477 96 L N 0.247 121.482 121.223 0.019 0.000 2.068 96 L HA -0.112 4.227 4.340 -0.002 0.000 0.204 96 L C 2.485 179.372 176.870 0.028 0.000 1.076 96 L CA 0.896 55.752 54.840 0.027 0.000 0.753 96 L CB -0.249 41.827 42.059 0.027 0.000 0.910 96 L HN 0.022 nan 8.230 nan 0.000 0.439 97 K N 0.231 120.644 120.400 0.022 0.000 2.089 97 K HA -0.281 4.038 4.320 -0.002 0.000 0.210 97 K C 2.087 178.697 176.600 0.017 0.000 1.048 97 K CA 2.151 58.451 56.287 0.021 0.000 0.926 97 K CB -0.228 32.281 32.500 0.015 0.000 0.714 97 K HN 0.521 nan 8.250 nan 0.000 0.448 98 Q N 0.652 120.461 119.800 0.015 0.000 2.167 98 Q HA -0.107 4.232 4.340 -0.002 0.000 0.202 98 Q C 2.077 178.085 176.000 0.013 0.000 0.970 98 Q CA 1.068 56.878 55.803 0.011 0.000 0.855 98 Q CB -0.335 28.409 28.738 0.010 0.000 0.911 98 Q HN 0.276 nan 8.270 nan 0.000 0.438 99 L N 0.776 122.010 121.223 0.019 0.000 2.141 99 L HA -0.082 4.257 4.340 -0.002 0.000 0.209 99 L C 2.611 179.495 176.870 0.024 0.000 1.094 99 L CA 0.894 55.748 54.840 0.023 0.000 0.763 99 L CB -0.408 41.670 42.059 0.032 0.000 0.908 99 L HN 0.369 nan 8.230 nan 0.000 0.437 100 A N 0.519 123.352 122.820 0.021 0.000 1.929 100 A HA -0.196 4.123 4.320 -0.002 0.000 0.216 100 A C 2.179 179.756 177.584 -0.012 0.000 1.176 100 A CA 1.441 53.482 52.037 0.007 0.000 0.628 100 A CB -0.391 18.618 19.000 0.015 0.000 0.816 100 A HN 0.602 nan 8.150 nan 0.000 0.444 101 E N 0.045 120.243 120.200 -0.005 0.000 2.208 101 E HA -0.130 4.218 4.350 -0.002 0.000 0.193 101 E C 1.472 178.068 176.600 -0.007 0.000 0.988 101 E CA 1.140 57.534 56.400 -0.010 0.000 0.828 101 E CB -0.231 29.467 29.700 -0.004 0.000 0.763 101 E HN 0.522 nan 8.360 nan 0.000 0.478 102 K N 0.564 120.964 120.400 -0.000 0.000 2.444 102 K HA 0.211 4.530 4.320 -0.002 0.000 0.193 102 K C 0.316 176.919 176.600 0.004 0.000 1.024 102 K CA 0.210 56.498 56.287 0.001 0.000 1.077 102 K CB 0.611 33.114 32.500 0.004 0.000 0.833 102 K HN 0.143 nan 8.250 nan 0.000 0.517 103 A N 0.757 123.580 122.820 0.006 0.000 2.295 103 A HA 0.155 4.474 4.320 -0.002 0.000 0.318 103 A C 0.093 177.683 177.584 0.010 0.000 1.134 103 A CA -0.482 51.565 52.037 0.017 0.000 0.827 103 A CB 1.007 20.026 19.000 0.031 0.000 1.136 103 A HN 0.029 nan 8.150 nan 0.000 0.493 104 D N -1.289 119.133 120.400 0.035 0.000 2.259 104 D HA 0.105 4.743 4.640 -0.002 0.000 0.216 104 D C 0.119 176.471 176.300 0.087 0.000 0.961 104 D CA 1.367 55.391 54.000 0.041 0.000 0.878 104 D CB 0.147 40.971 40.800 0.039 0.000 1.009 104 D HN 0.641 nan 8.370 nan 0.000 0.490 105 H N -1.287 117.773 119.070 -0.018 0.000 2.895 105 H HA 0.541 5.095 4.556 -0.002 0.000 0.373 105 H C -1.283 174.020 175.328 -0.042 0.000 1.174 105 H CA -0.842 55.156 56.048 -0.084 0.000 1.144 105 H CB 1.234 30.962 29.762 -0.057 0.000 1.793 105 H HN -0.174 nan 8.280 nan 0.000 0.551 106 I N 4.315 124.523 120.570 -0.603 0.000 2.382 106 I HA 0.194 4.363 4.170 -0.002 0.000 0.286 106 I C -1.046 174.915 176.117 -0.259 0.000 1.002 106 I CA -0.689 60.449 61.300 -0.270 0.000 1.135 106 I CB 0.988 38.809 38.000 -0.299 0.000 1.288 106 I HN 0.469 nan 8.210 nan 0.000 0.448 107 Y N 6.271 126.626 120.300 0.093 0.000 2.353 107 Y HA 0.441 4.989 4.550 -0.002 0.000 0.340 107 Y C 0.012 175.996 175.900 0.140 0.000 0.972 107 Y CA -0.612 57.581 58.100 0.155 0.000 1.157 107 Y CB 1.225 39.901 38.460 0.360 0.000 1.157 107 Y HN 0.357 nan 8.280 nan 0.000 0.495 108 L N 4.235 125.572 121.223 0.190 0.000 2.268 108 L HA 0.470 4.809 4.340 -0.002 0.000 0.289 108 L C 0.483 177.399 176.870 0.077 0.000 1.064 108 L CA -0.496 54.407 54.840 0.106 0.000 0.824 108 L CB 0.708 42.776 42.059 0.015 0.000 1.202 108 L HN 0.774 nan 8.230 nan 0.000 0.433 109 A N 2.126 125.022 122.820 0.127 0.000 3.106 109 A HA 0.333 4.652 4.320 -0.002 0.000 0.306 109 A C 0.809 178.415 177.584 0.036 0.000 1.192 109 A CA -0.478 51.632 52.037 0.122 0.000 0.994 109 A CB -0.340 18.890 19.000 0.383 0.000 1.107 109 A HN 0.671 nan 8.150 nan 0.000 0.585 110 T N -1.884 112.642 114.554 -0.046 0.000 2.766 110 T HA 0.262 4.611 4.350 -0.002 0.000 0.295 110 T C -0.035 174.553 174.700 -0.187 0.000 1.024 110 T CA -0.508 61.552 62.100 -0.067 0.000 1.018 110 T CB 0.448 69.277 68.868 -0.065 0.000 1.002 110 T HN 0.328 nan 8.240 nan 0.000 0.532 111 D N 0.706 121.017 120.400 -0.148 0.000 2.390 111 D HA 0.064 4.703 4.640 -0.002 0.000 0.236 111 D C 1.501 177.553 176.300 -0.413 0.000 1.189 111 D CA -0.278 53.536 54.000 -0.309 0.000 0.887 111 D CB 0.479 41.180 40.800 -0.164 0.000 1.198 111 D HN 0.611 nan 8.370 nan 0.000 0.444 112 L N -0.647 120.191 121.223 -0.641 0.000 2.465 112 L HA 0.056 4.395 4.340 -0.002 0.000 0.224 112 L C 0.748 177.491 176.870 -0.211 0.000 1.145 112 L CA 0.602 55.180 54.840 -0.436 0.000 0.834 112 L CB -0.836 40.953 42.059 -0.450 0.000 0.944 112 L HN 0.212 nan 8.230 nan 0.000 0.451 113 D N -0.084 120.238 120.400 -0.130 0.000 2.414 113 D HA 0.014 4.653 4.640 -0.002 0.000 0.251 113 D C 1.006 177.282 176.300 -0.040 0.000 1.252 113 D CA -0.344 53.659 54.000 0.006 0.000 0.999 113 D CB 0.613 41.486 40.800 0.120 0.000 1.093 113 D HN 0.098 nan 8.370 nan 0.000 0.515 114 R N -0.393 120.081 120.500 -0.043 0.000 2.083 114 R HA -0.162 4.177 4.340 -0.002 0.000 0.237 114 R C 2.230 178.489 176.300 -0.067 0.000 1.137 114 R CA 1.667 57.721 56.100 -0.077 0.000 0.951 114 R CB -0.359 29.884 30.300 -0.095 0.000 0.851 114 R HN 0.673 nan 8.270 nan 0.000 0.434 115 E N -0.008 120.173 120.200 -0.032 0.000 2.097 115 E HA -0.190 4.159 4.350 -0.002 0.000 0.196 115 E C 1.991 178.596 176.600 0.009 0.000 1.000 115 E CA 1.506 57.908 56.400 0.004 0.000 0.804 115 E CB -0.195 29.528 29.700 0.038 0.000 0.740 115 E HN 0.472 nan 8.360 nan 0.000 0.454 116 G N 0.297 109.089 108.800 -0.013 0.000 2.422 116 G HA2 -0.279 3.679 3.960 -0.002 0.000 0.218 116 G HA3 -0.279 3.679 3.960 -0.002 0.000 0.218 116 G C 1.456 176.324 174.900 -0.053 0.000 1.140 116 G CA 0.791 45.868 45.100 -0.039 0.000 0.775 116 G HN 0.269 nan 8.290 nan 0.000 0.545 117 E N 0.571 120.728 120.200 -0.071 0.000 2.204 117 E HA 0.126 4.475 4.350 -0.002 0.000 0.194 117 E C 2.575 179.143 176.600 -0.054 0.000 0.989 117 E CA 1.109 57.458 56.400 -0.085 0.000 0.824 117 E CB -0.248 29.379 29.700 -0.121 0.000 0.756 117 E HN 0.312 nan 8.360 nan 0.000 0.477 118 A N 0.131 122.932 122.820 -0.032 0.000 1.898 118 A HA -0.022 4.297 4.320 -0.002 0.000 0.214 118 A C 2.165 179.870 177.584 0.200 0.000 1.183 118 A CA 0.889 52.948 52.037 0.036 0.000 0.622 118 A CB -0.409 18.605 19.000 0.023 0.000 0.824 118 A HN 0.306 nan 8.150 nan 0.000 0.444 119 I N -0.200 120.456 120.570 0.142 0.000 2.493 119 I HA -0.215 3.954 4.170 -0.002 0.000 0.254 119 I C 2.773 178.925 176.117 0.058 0.000 1.160 119 I CA 0.793 62.171 61.300 0.129 0.000 1.445 119 I CB -0.081 37.918 38.000 -0.000 0.000 1.086 119 I HN 0.367 nan 8.210 nan 0.000 0.433 120 A N 0.001 122.834 122.820 0.021 0.000 1.897 120 A HA -0.233 4.086 4.320 -0.002 0.000 0.215 120 A C 2.055 179.603 177.584 -0.060 0.000 1.181 120 A CA 0.889 52.906 52.037 -0.033 0.000 0.620 120 A CB -0.981 17.990 19.000 -0.047 0.000 0.821 120 A HN 0.624 nan 8.150 nan 0.000 0.443 121 W N 0.765 121.932 121.300 -0.223 0.000 2.338 121 W HA -0.236 4.422 4.660 -0.002 0.000 0.304 121 W C 2.012 178.334 176.519 -0.328 0.000 1.212 121 W CA 2.181 59.340 57.345 -0.311 0.000 1.264 121 W CB -0.691 28.547 29.460 -0.371 0.000 1.142 121 W HN 0.574 nan 8.180 nan 0.000 0.512 122 H N -0.546 118.331 119.070 -0.323 0.000 2.387 122 H HA -0.133 4.422 4.556 -0.002 0.000 0.299 122 H C 2.322 177.417 175.328 -0.388 0.000 1.090 122 H CA 2.328 58.075 56.048 -0.501 0.000 1.332 122 H CB -0.467 29.130 29.762 -0.276 0.000 1.386 122 H HN 0.122 nan 8.280 nan 0.000 0.516 123 L N 0.179 121.309 121.223 -0.154 0.000 2.083 123 L HA -0.191 4.148 4.340 -0.002 0.000 0.209 123 L C 2.558 179.266 176.870 -0.270 0.000 1.083 123 L CA 1.525 56.272 54.840 -0.155 0.000 0.752 123 L CB -0.236 41.763 42.059 -0.100 0.000 0.899 123 L HN 0.275 nan 8.230 nan 0.000 0.433 124 R N 0.055 120.276 120.500 -0.465 0.000 2.115 124 R HA -0.160 4.179 4.340 -0.002 0.000 0.226 124 R C 2.026 178.050 176.300 -0.459 0.000 1.100 124 R CA 1.161 56.836 56.100 -0.708 0.000 0.980 124 R CB -0.145 29.605 30.300 -0.917 0.000 0.875 124 R HN 0.080 nan 8.270 nan 0.000 0.445 125 E N 0.227 120.110 120.200 -0.529 0.000 2.072 125 E HA -0.059 4.290 4.350 -0.002 0.000 0.190 125 E C 1.853 178.294 176.600 -0.264 0.000 0.982 125 E CA 1.316 57.433 56.400 -0.472 0.000 0.803 125 E CB -0.186 29.043 29.700 -0.786 0.000 0.755 125 E HN 0.184 nan 8.360 nan 0.000 0.453 126 V N 0.706 120.484 119.914 -0.226 0.000 2.237 126 V HA -0.257 3.861 4.120 -0.002 0.000 0.245 126 V C 2.350 178.404 176.094 -0.066 0.000 1.046 126 V CA 1.859 64.089 62.300 -0.117 0.000 1.007 126 V CB -0.444 31.326 31.823 -0.087 0.000 0.638 126 V HN 0.277 nan 8.190 nan 0.000 0.445 127 I N -0.495 120.047 120.570 -0.046 0.000 2.179 127 I HA 0.036 4.205 4.170 -0.002 0.000 0.242 127 I C 1.409 177.553 176.117 0.046 0.000 1.088 127 I CA 1.294 62.611 61.300 0.029 0.000 1.357 127 I CB -0.812 37.257 38.000 0.116 0.000 1.051 127 I HN 0.581 nan 8.210 nan 0.000 0.409 128 G N -0.185 108.642 108.800 0.045 0.000 2.728 128 G HA2 0.225 4.184 3.960 -0.002 0.000 0.294 128 G HA3 0.225 4.184 3.960 -0.002 0.000 0.294 128 G C 0.035 175.020 174.900 0.142 0.000 1.342 128 G CA -0.491 44.642 45.100 0.056 0.000 0.866 128 G HN 1.138 nan 8.290 nan 0.000 0.534 129 G N -1.239 107.615 108.800 0.090 0.000 2.396 129 G HA2 0.357 4.316 3.960 -0.002 0.000 0.254 129 G HA3 0.357 4.316 3.960 -0.002 0.000 0.254 129 G C -0.875 174.076 174.900 0.084 0.000 1.248 129 G CA 0.443 45.584 45.100 0.068 0.000 1.033 129 G HN 1.314 nan 8.290 nan 0.000 0.502 130 D N 0.438 120.862 120.400 0.040 0.000 2.198 130 D HA 0.398 5.037 4.640 -0.002 0.000 0.245 130 D C 0.717 177.070 176.300 0.088 0.000 1.079 130 D CA -0.378 53.651 54.000 0.049 0.000 0.854 130 D CB 1.475 42.283 40.800 0.014 0.000 1.148 130 D HN 0.319 nan 8.370 nan 0.000 0.456 131 D N 1.921 122.392 120.400 0.119 0.000 2.220 131 D HA -0.196 4.442 4.640 -0.002 0.000 0.198 131 D C 1.784 178.152 176.300 0.115 0.000 1.001 131 D CA 1.108 55.200 54.000 0.153 0.000 0.875 131 D CB 0.021 40.875 40.800 0.090 0.000 0.921 131 D HN 0.495 nan 8.370 nan 0.000 0.454 132 A N 0.211 123.064 122.820 0.055 0.000 2.121 132 A HA -0.115 4.204 4.320 -0.002 0.000 0.218 132 A C 2.009 179.609 177.584 0.027 0.000 1.154 132 A CA 0.774 52.837 52.037 0.043 0.000 0.679 132 A CB -0.124 18.891 19.000 0.025 0.000 0.795 132 A HN 0.029 nan 8.150 nan 0.000 0.458 133 R N -1.415 119.019 120.500 -0.109 0.000 2.235 133 R HA 0.035 4.374 4.340 -0.002 0.000 0.213 133 R C -0.549 175.300 176.300 -0.752 0.000 1.059 133 R CA 0.502 56.387 56.100 -0.358 0.000 0.997 133 R CB -0.280 29.688 30.300 -0.554 0.000 0.884 133 R HN 0.604 nan 8.270 nan 0.000 0.462 134 Y N -1.054 119.090 120.300 -0.259 0.000 2.487 134 Y HA 0.360 4.909 4.550 -0.002 0.000 0.337 134 Y C 0.239 175.973 175.900 -0.278 0.000 1.076 134 Y CA -0.647 57.233 58.100 -0.367 0.000 1.115 134 Y CB 2.061 40.405 38.460 -0.192 0.000 1.235 134 Y HN -0.315 nan 8.280 nan 0.000 0.468 135 S N 2.010 117.617 115.700 -0.154 0.000 2.541 135 S HA 0.496 4.965 4.470 -0.002 0.000 0.280 135 S C -1.398 173.183 174.600 -0.031 0.000 1.112 135 S CA -0.891 57.270 58.200 -0.065 0.000 0.925 135 S CB 1.538 64.687 63.200 -0.085 0.000 1.067 135 S HN 0.520 nan 8.310 nan 0.000 0.479 136 R N 3.286 123.773 120.500 -0.022 0.000 2.320 136 R HA 0.454 4.793 4.340 -0.002 0.000 0.319 136 R C -0.562 175.692 176.300 -0.077 0.000 0.969 136 R CA -0.405 55.667 56.100 -0.045 0.000 0.857 136 R CB 0.313 30.575 30.300 -0.064 0.000 1.160 136 R HN 0.614 nan 8.270 nan 0.000 0.491 137 V N 1.669 121.517 119.914 -0.112 0.000 2.904 137 V HA 0.683 4.802 4.120 -0.002 0.000 0.305 137 V C -0.129 175.832 176.094 -0.222 0.000 1.067 137 V CA -0.574 61.609 62.300 -0.195 0.000 1.044 137 V CB 1.779 33.328 31.823 -0.456 0.000 1.050 137 V HN 0.306 nan 8.190 nan 0.000 0.475 138 V N 4.128 123.928 119.914 -0.190 0.000 2.808 138 V HA 0.777 4.895 4.120 -0.002 0.000 0.308 138 V C -0.754 175.255 176.094 -0.141 0.000 1.099 138 V CA -0.317 61.800 62.300 -0.304 0.000 0.920 138 V CB 1.475 33.166 31.823 -0.221 0.000 1.014 138 V HN 1.125 nan 8.190 nan 0.000 0.425 139 F N 1.430 121.333 119.950 -0.079 0.000 2.678 139 F HA 0.609 5.135 4.527 -0.002 0.000 0.308 139 F C -0.177 175.610 175.800 -0.022 0.000 1.118 139 F CA -1.287 56.692 58.000 -0.035 0.000 0.959 139 F CB 1.488 40.490 39.000 0.003 0.000 1.305 139 F HN 0.417 nan 8.300 nan 0.000 0.443 140 N N -0.433 118.420 118.700 0.254 0.000 2.234 140 N HA 0.244 4.983 4.740 -0.002 0.000 0.227 140 N C -1.149 174.582 175.510 0.368 0.000 1.151 140 N CA -0.005 53.175 53.050 0.217 0.000 0.865 140 N CB 0.400 38.970 38.487 0.139 0.000 1.066 140 N HN 0.900 nan 8.380 nan 0.000 0.515 141 E N -0.253 120.223 120.200 0.460 0.000 2.472 141 E HA 0.160 4.509 4.350 -0.002 0.000 0.290 141 E C -1.665 175.006 176.600 0.119 0.000 1.059 141 E CA -0.786 55.828 56.400 0.357 0.000 0.861 141 E CB 0.371 30.192 29.700 0.201 0.000 1.213 141 E HN 0.062 nan 8.360 nan 0.000 0.425 142 I N 3.485 124.033 120.570 -0.036 0.000 2.268 142 I HA 0.251 4.420 4.170 -0.002 0.000 0.290 142 I C -0.047 175.910 176.117 -0.268 0.000 1.125 142 I CA -0.076 61.070 61.300 -0.258 0.000 1.236 142 I CB 0.198 38.039 38.000 -0.264 0.000 1.469 142 I HN 0.654 nan 8.210 nan 0.000 0.512 143 T N 0.309 114.607 114.554 -0.425 0.000 2.864 143 T HA 0.344 4.693 4.350 -0.002 0.000 0.289 143 T C 0.807 174.893 174.700 -1.024 0.000 1.082 143 T CA -0.895 60.810 62.100 -0.658 0.000 1.009 143 T CB 2.620 71.305 68.868 -0.305 0.000 1.234 143 T HN 0.391 nan 8.240 nan 0.000 0.526 144 K N 0.567 120.271 120.400 -1.161 0.000 1.977 144 K HA -0.212 4.107 4.320 -0.002 0.000 0.218 144 K C 1.819 178.211 176.600 -0.347 0.000 1.051 144 K CA 2.385 58.224 56.287 -0.746 0.000 0.953 144 K CB -0.540 31.788 32.500 -0.288 0.000 0.727 144 K HN 0.630 nan 8.250 nan 0.000 0.445 145 N N 0.219 118.786 118.700 -0.221 0.000 2.205 145 N HA -0.146 4.593 4.740 -0.002 0.000 0.186 145 N C 1.546 176.997 175.510 -0.099 0.000 1.015 145 N CA 1.387 54.369 53.050 -0.113 0.000 0.862 145 N CB -0.185 38.264 38.487 -0.063 0.000 0.986 145 N HN 0.340 nan 8.380 nan 0.000 0.429 146 A N 0.495 123.230 122.820 -0.141 0.000 1.929 146 A HA -0.033 4.286 4.320 -0.002 0.000 0.216 146 A C 1.912 179.449 177.584 -0.079 0.000 1.176 146 A CA 0.788 52.777 52.037 -0.081 0.000 0.628 146 A CB -0.301 18.654 19.000 -0.075 0.000 0.816 146 A HN 0.117 nan 8.150 nan 0.000 0.444 147 I N -0.177 120.283 120.570 -0.183 0.000 2.315 147 I HA -0.163 4.005 4.170 -0.002 0.000 0.248 147 I C 2.464 178.617 176.117 0.061 0.000 1.117 147 I CA 1.446 62.684 61.300 -0.103 0.000 1.404 147 I CB -1.157 36.714 38.000 -0.214 0.000 1.071 147 I HN 0.475 nan 8.210 nan 0.000 0.419 148 R N 1.080 121.573 120.500 -0.011 0.000 2.082 148 R HA -0.254 4.085 4.340 -0.002 0.000 0.234 148 R C 2.275 178.627 176.300 0.086 0.000 1.136 148 R CA 2.048 58.169 56.100 0.034 0.000 0.935 148 R CB -0.168 30.133 30.300 0.001 0.000 0.842 148 R HN 0.246 nan 8.270 nan 0.000 0.430 149 Q N 0.052 119.887 119.800 0.058 0.000 2.135 149 Q HA -0.100 4.239 4.340 -0.002 0.000 0.204 149 Q C 2.062 178.111 176.000 0.081 0.000 0.981 149 Q CA 2.089 57.928 55.803 0.062 0.000 0.856 149 Q CB -0.300 28.463 28.738 0.041 0.000 0.902 149 Q HN 0.528 nan 8.270 nan 0.000 0.425 150 A N -0.376 122.508 122.820 0.108 0.000 1.908 150 A HA -0.164 4.155 4.320 -0.002 0.000 0.218 150 A C 1.404 178.960 177.584 -0.047 0.000 1.181 150 A CA 1.442 53.523 52.037 0.074 0.000 0.627 150 A CB -0.578 18.544 19.000 0.203 0.000 0.818 150 A HN 0.408 nan 8.150 nan 0.000 0.445 151 F N -0.709 119.250 119.950 0.015 0.000 2.693 151 F HA 0.143 4.668 4.527 -0.002 0.000 0.303 151 F C 1.806 177.647 175.800 0.068 0.000 1.097 151 F CA 0.349 58.355 58.000 0.010 0.000 1.330 151 F CB -0.177 38.713 39.000 -0.184 0.000 1.067 151 F HN 0.343 nan 8.300 nan 0.000 0.565 152 N N 1.566 120.376 118.700 0.184 0.000 2.197 152 N HA -0.086 4.653 4.740 -0.002 0.000 0.184 152 N C -0.069 175.508 175.510 0.110 0.000 1.030 152 N CA 1.107 54.239 53.050 0.135 0.000 0.851 152 N CB 0.113 38.655 38.487 0.092 0.000 1.003 152 N HN -0.065 nan 8.380 nan 0.000 0.430 153 K N 0.745 121.194 120.400 0.081 0.000 2.562 153 K HA 0.430 4.749 4.320 -0.002 0.000 0.206 153 K C -2.451 174.178 176.600 0.048 0.000 1.033 153 K CA -1.576 54.746 56.287 0.059 0.000 1.029 153 K CB 1.555 34.076 32.500 0.034 0.000 1.393 153 K HN 0.174 nan 8.250 nan 0.000 0.539 154 P HA 0.199 nan 4.420 nan 0.000 0.281 154 P C 0.174 177.487 177.300 0.020 0.000 1.274 154 P CA -0.525 62.611 63.100 0.060 0.000 0.794 154 P CB 0.531 32.337 31.700 0.176 0.000 1.201 155 G N -1.680 107.121 108.800 0.001 0.000 2.866 155 G HA2 0.491 4.450 3.960 -0.002 0.000 0.289 155 G HA3 0.491 4.450 3.960 -0.002 0.000 0.289 155 G C -1.449 173.443 174.900 -0.014 0.000 1.396 155 G CA -0.437 44.653 45.100 -0.016 0.000 0.848 155 G HN 0.307 nan 8.290 nan 0.000 0.515 156 E N -0.459 119.727 120.200 -0.024 0.000 2.212 156 E HA 0.386 4.735 4.350 -0.002 0.000 0.270 156 E C -0.673 175.902 176.600 -0.042 0.000 0.956 156 E CA -0.944 55.443 56.400 -0.021 0.000 0.825 156 E CB 2.663 32.352 29.700 -0.019 0.000 1.167 156 E HN 0.282 nan 8.360 nan 0.000 0.400 157 L N 2.664 123.865 121.223 -0.037 0.000 2.499 157 L HA 0.029 4.368 4.340 -0.002 0.000 0.273 157 L C 0.193 177.017 176.870 -0.077 0.000 1.195 157 L CA 0.330 55.136 54.840 -0.057 0.000 0.882 157 L CB 0.042 42.078 42.059 -0.038 0.000 1.133 157 L HN 0.305 nan 8.230 nan 0.000 0.483 158 N N 4.678 123.315 118.700 -0.105 0.000 2.678 158 N HA 0.030 4.769 4.740 -0.002 0.000 0.231 158 N C 0.956 176.359 175.510 -0.178 0.000 1.038 158 N CA -0.247 52.730 53.050 -0.123 0.000 0.932 158 N CB 0.375 38.794 38.487 -0.114 0.000 1.176 158 N HN 0.692 nan 8.380 nan 0.000 0.511 159 I N 2.490 122.947 120.570 -0.187 0.000 2.399 159 I HA -0.238 3.930 4.170 -0.002 0.000 0.254 159 I C 1.367 177.293 176.117 -0.317 0.000 1.146 159 I CA 1.315 62.444 61.300 -0.285 0.000 1.412 159 I CB 0.088 37.959 38.000 -0.215 0.000 1.076 159 I HN 0.481 nan 8.210 nan 0.000 0.432 160 D N -0.092 120.189 120.400 -0.199 0.000 2.144 160 D HA -0.134 4.505 4.640 -0.002 0.000 0.200 160 D C 2.303 178.466 176.300 -0.229 0.000 0.978 160 D CA 0.957 54.856 54.000 -0.169 0.000 0.833 160 D CB -0.135 40.640 40.800 -0.041 0.000 0.961 160 D HN 0.424 nan 8.370 nan 0.000 0.470 161 R N 0.463 120.833 120.500 -0.217 0.000 2.090 161 R HA -0.013 4.326 4.340 -0.002 0.000 0.228 161 R C 2.481 178.599 176.300 -0.304 0.000 1.110 161 R CA 0.402 56.374 56.100 -0.213 0.000 0.973 161 R CB -0.342 29.862 30.300 -0.160 0.000 0.869 161 R HN 0.035 nan 8.270 nan 0.000 0.440 162 V N 2.265 121.940 119.914 -0.399 0.000 2.332 162 V HA -0.272 3.846 4.120 -0.002 0.000 0.248 162 V C 1.732 177.403 176.094 -0.705 0.000 1.055 162 V CA 1.819 63.783 62.300 -0.561 0.000 1.038 162 V CB -0.522 30.815 31.823 -0.811 0.000 0.651 162 V HN 0.344 nan 8.190 nan 0.000 0.450 163 N N 0.514 118.746 118.700 -0.780 0.000 2.166 163 N HA -0.101 4.638 4.740 -0.002 0.000 0.186 163 N C 1.866 176.996 175.510 -0.633 0.000 1.019 163 N CA 1.603 54.031 53.050 -1.037 0.000 0.856 163 N CB -0.516 37.289 38.487 -1.137 0.000 0.993 163 N HN 0.499 nan 8.380 nan 0.000 0.426 164 A N 0.800 123.383 122.820 -0.395 0.000 1.933 164 A HA -0.189 4.130 4.320 -0.002 0.000 0.218 164 A C 2.251 179.678 177.584 -0.261 0.000 1.175 164 A CA 1.576 53.463 52.037 -0.250 0.000 0.628 164 A CB -0.545 18.346 19.000 -0.181 0.000 0.814 164 A HN 0.269 nan 8.150 nan 0.000 0.444 165 Q N -0.618 119.003 119.800 -0.299 0.000 2.079 165 Q HA -0.159 4.180 4.340 -0.002 0.000 0.200 165 Q C 2.064 177.882 176.000 -0.303 0.000 0.974 165 Q CA 1.859 57.512 55.803 -0.251 0.000 0.840 165 Q CB -0.243 28.367 28.738 -0.213 0.000 0.898 165 Q HN 0.583 nan 8.270 nan 0.000 0.430 166 Q N -0.448 119.073 119.800 -0.466 0.000 2.230 166 Q HA 0.050 4.389 4.340 -0.002 0.000 0.202 166 Q C 1.942 177.547 176.000 -0.659 0.000 0.963 166 Q CA 1.216 56.639 55.803 -0.632 0.000 0.866 166 Q CB -0.467 27.776 28.738 -0.824 0.000 0.931 166 Q HN 0.491 nan 8.270 nan 0.000 0.452 167 A N 1.510 124.116 122.820 -0.356 0.000 1.877 167 A HA -0.219 4.100 4.320 -0.002 0.000 0.216 167 A C 2.218 179.670 177.584 -0.221 0.000 1.186 167 A CA 1.677 53.612 52.037 -0.171 0.000 0.620 167 A CB -0.567 18.391 19.000 -0.069 0.000 0.822 167 A HN 0.285 nan 8.150 nan 0.000 0.443 168 R N -0.757 119.615 120.500 -0.214 0.000 2.083 168 R HA -0.220 4.119 4.340 -0.002 0.000 0.237 168 R C 2.381 178.596 176.300 -0.143 0.000 1.137 168 R CA 2.019 58.007 56.100 -0.186 0.000 0.951 168 R CB -0.269 29.938 30.300 -0.156 0.000 0.851 168 R HN 0.385 nan 8.270 nan 0.000 0.434 169 R N 0.093 120.516 120.500 -0.128 0.000 2.081 169 R HA -0.116 4.223 4.340 -0.002 0.000 0.235 169 R C 2.049 178.431 176.300 0.136 0.000 1.131 169 R CA 1.699 57.791 56.100 -0.014 0.000 0.960 169 R CB -0.748 29.555 30.300 0.004 0.000 0.856 169 R HN 0.206 nan 8.270 nan 0.000 0.436 170 F N 1.109 121.046 119.950 -0.021 0.000 2.075 170 F HA -0.146 4.380 4.527 -0.002 0.000 0.297 170 F C 2.228 177.982 175.800 -0.077 0.000 1.113 170 F CA 1.579 59.572 58.000 -0.012 0.000 1.218 170 F CB -1.292 37.725 39.000 0.027 0.000 0.984 170 F HN 0.137 nan 8.300 nan 0.000 0.472 171 M N -1.110 118.468 119.600 -0.038 0.000 2.213 171 M HA -0.151 4.328 4.480 -0.002 0.000 0.263 171 M C 1.333 177.503 176.300 -0.216 0.000 1.062 171 M CA 1.964 57.072 55.300 -0.320 0.000 1.105 171 M CB -0.878 31.095 32.600 -1.046 0.000 1.385 171 M HN -0.105 nan 8.290 nan 0.000 0.417 172 D N 0.813 121.136 120.400 -0.128 0.000 2.144 172 D HA -0.068 4.571 4.640 -0.002 0.000 0.200 172 D C 2.278 178.583 176.300 0.009 0.000 0.978 172 D CA 0.911 54.871 54.000 -0.066 0.000 0.833 172 D CB -0.234 40.545 40.800 -0.034 0.000 0.961 172 D HN 0.265 nan 8.370 nan 0.000 0.470 173 R N 0.561 121.080 120.500 0.032 0.000 2.073 173 R HA -0.071 4.268 4.340 -0.002 0.000 0.234 173 R C 2.309 178.627 176.300 0.030 0.000 1.134 173 R CA 0.434 56.534 56.100 -0.000 0.000 0.952 173 R CB -0.868 29.380 30.300 -0.087 0.000 0.850 173 R HN 0.144 nan 8.270 nan 0.000 0.433 174 V N 0.551 120.487 119.914 0.036 0.000 2.231 174 V HA -0.270 3.849 4.120 -0.002 0.000 0.248 174 V C 2.609 178.676 176.094 -0.046 0.000 1.054 174 V CA 1.975 64.301 62.300 0.044 0.000 1.015 174 V CB -0.624 31.291 31.823 0.154 0.000 0.638 174 V HN 0.058 nan 8.190 nan 0.000 0.444 175 V N 0.708 120.531 119.914 -0.153 0.000 2.231 175 V HA -0.254 3.865 4.120 -0.002 0.000 0.248 175 V C 2.631 178.724 176.094 -0.001 0.000 1.054 175 V CA 2.435 64.630 62.300 -0.175 0.000 1.015 175 V CB -1.656 30.086 31.823 -0.135 0.000 0.638 175 V HN 0.631 nan 8.190 nan 0.000 0.444 176 G N -1.276 107.568 108.800 0.073 0.000 2.545 176 G HA2 -0.306 3.653 3.960 -0.002 0.000 0.217 176 G HA3 -0.306 3.653 3.960 -0.002 0.000 0.217 176 G C 1.389 176.365 174.900 0.127 0.000 1.218 176 G CA 1.395 46.573 45.100 0.130 0.000 0.787 176 G HN 0.534 nan 8.290 nan 0.000 0.571 177 Y N -0.161 120.136 120.300 -0.004 0.000 2.571 177 Y HA 0.269 4.818 4.550 -0.002 0.000 0.294 177 Y C 2.694 178.593 175.900 -0.001 0.000 1.141 177 Y CA 0.583 58.683 58.100 -0.001 0.000 1.308 177 Y CB 0.053 38.537 38.460 0.041 0.000 1.002 177 Y HN 0.153 nan 8.280 nan 0.000 0.551 178 M N -2.432 117.284 119.600 0.194 0.000 2.379 178 M HA 0.036 4.515 4.480 -0.002 0.000 0.265 178 M C 1.368 177.766 176.300 0.164 0.000 1.095 178 M CA 0.209 55.642 55.300 0.222 0.000 1.075 178 M CB 0.571 33.422 32.600 0.418 0.000 1.443 178 M HN -0.024 nan 8.290 nan 0.000 0.519 179 V N -1.133 118.836 119.914 0.091 0.000 2.575 179 V HA -0.050 4.069 4.120 -0.002 0.000 0.242 179 V C 2.150 178.143 176.094 -0.168 0.000 1.045 179 V CA 1.319 63.611 62.300 -0.014 0.000 1.065 179 V CB -0.018 31.730 31.823 -0.126 0.000 0.717 179 V HN 0.317 nan 8.190 nan 0.000 0.467 180 S N 0.658 116.199 115.700 -0.266 0.000 2.368 180 S HA -0.174 4.295 4.470 -0.002 0.000 0.226 180 S C -0.130 173.859 174.600 -1.018 0.000 1.044 180 S CA 2.372 60.258 58.200 -0.524 0.000 1.062 180 S CB -1.309 61.584 63.200 -0.512 0.000 0.931 180 S HN 0.453 nan 8.310 nan 0.000 0.440 181 P HA -0.067 nan 4.420 nan 0.000 0.218 181 P C 1.530 178.633 177.300 -0.328 0.000 1.148 181 P CA 0.663 63.236 63.100 -0.878 0.000 0.822 181 P CB -0.006 31.436 31.700 -0.429 0.000 0.784 182 L N -1.155 119.950 121.223 -0.197 0.000 2.109 182 L HA -0.088 4.251 4.340 -0.002 0.000 0.207 182 L C 2.036 178.898 176.870 -0.012 0.000 1.086 182 L CA 1.678 56.496 54.840 -0.038 0.000 0.760 182 L CB -1.272 40.810 42.059 0.039 0.000 0.910 182 L HN -0.103 nan 8.230 nan 0.000 0.437 183 L N -1.897 119.279 121.223 -0.078 0.000 2.083 183 L HA -0.216 4.122 4.340 -0.002 0.000 0.209 183 L C 2.450 179.415 176.870 0.158 0.000 1.083 183 L CA 1.052 55.908 54.840 0.026 0.000 0.752 183 L CB -0.792 41.276 42.059 0.017 0.000 0.899 183 L HN 0.418 nan 8.230 nan 0.000 0.433 184 W N 0.569 121.899 121.300 0.050 0.000 2.374 184 W HA -0.177 4.481 4.660 -0.002 0.000 0.288 184 W C 2.571 179.111 176.519 0.035 0.000 1.218 184 W CA 0.921 58.288 57.345 0.036 0.000 1.245 184 W CB -0.741 28.734 29.460 0.025 0.000 1.126 184 W HN 0.217 nan 8.180 nan 0.000 0.545 185 K N 0.433 120.980 120.400 0.246 0.000 2.116 185 K HA -0.105 4.214 4.320 -0.002 0.000 0.203 185 K C 1.943 178.610 176.600 0.111 0.000 1.052 185 K CA 1.016 57.395 56.287 0.154 0.000 0.952 185 K CB 0.060 32.629 32.500 0.114 0.000 0.729 185 K HN -0.198 nan 8.250 nan 0.000 0.446 186 K N 0.094 120.556 120.400 0.104 0.000 2.168 186 K HA 0.118 4.437 4.320 -0.002 0.000 0.201 186 K C 2.024 178.677 176.600 0.088 0.000 1.049 186 K CA 0.820 57.156 56.287 0.082 0.000 0.974 186 K CB 0.286 32.829 32.500 0.072 0.000 0.792 186 K HN 0.224 nan 8.250 nan 0.000 0.463 187 I N -0.286 120.352 120.570 0.113 0.000 3.393 187 I HA 0.158 4.326 4.170 -0.002 0.000 0.250 187 I C 0.281 176.469 176.117 0.117 0.000 1.122 187 I CA -0.077 61.289 61.300 0.111 0.000 1.484 187 I CB 0.465 38.539 38.000 0.123 0.000 1.468 187 I HN -0.118 nan 8.210 nan 0.000 0.461 188 A N 0.743 123.657 122.820 0.156 0.000 2.573 188 A HA 0.535 4.854 4.320 -0.002 0.000 0.299 188 A C -1.021 176.669 177.584 0.177 0.000 1.060 188 A CA -0.790 51.325 52.037 0.130 0.000 0.736 188 A CB 1.080 20.136 19.000 0.093 0.000 1.280 188 A HN 0.029 nan 8.150 nan 0.000 0.401 189 R N 0.603 121.142 120.500 0.065 0.000 2.734 189 R HA 0.465 4.804 4.340 -0.002 0.000 0.266 189 R C 1.369 177.575 176.300 -0.157 0.000 1.044 189 R CA 0.968 56.983 56.100 -0.141 0.000 1.128 189 R CB -0.056 30.081 30.300 -0.271 0.000 1.010 189 R HN 2.264 nan 8.270 nan 0.000 0.461 190 G N 0.281 108.852 108.800 -0.383 0.000 2.217 190 G HA2 -0.265 3.694 3.960 -0.002 0.000 0.246 190 G HA3 -0.265 3.694 3.960 -0.002 0.000 0.246 190 G C 0.155 175.170 174.900 0.192 0.000 0.990 190 G CA -0.050 44.991 45.100 -0.099 0.000 0.627 190 G HN 0.398 nan 8.290 nan 0.000 0.522 191 L N 1.374 122.823 121.223 0.378 0.000 2.452 191 L HA 0.579 4.918 4.340 -0.002 0.000 0.267 191 L C 0.569 177.645 176.870 0.342 0.000 1.188 191 L CA -0.002 55.028 54.840 0.318 0.000 0.821 191 L CB 1.305 43.552 42.059 0.314 0.000 1.102 191 L HN 0.164 nan 8.230 nan 0.000 0.470 192 S N 0.581 116.440 115.700 0.265 0.000 2.542 192 S HA 0.792 5.261 4.470 -0.002 0.000 0.293 192 S C -0.626 174.093 174.600 0.197 0.000 1.089 192 S CA -0.661 57.658 58.200 0.198 0.000 0.961 192 S CB 2.067 65.365 63.200 0.164 0.000 1.062 192 S HN 0.697 nan 8.310 nan 0.000 0.483 193 A N 1.250 124.112 122.820 0.070 0.000 2.355 193 A HA 0.927 5.246 4.320 -0.002 0.000 0.324 193 A C -0.045 177.546 177.584 0.012 0.000 1.117 193 A CA -0.738 51.303 52.037 0.008 0.000 0.785 193 A CB 1.351 20.303 19.000 -0.080 0.000 1.254 193 A HN 0.985 nan 8.150 nan 0.000 0.453 194 G N 0.155 108.947 108.800 -0.012 0.000 2.719 194 G HA2 0.458 4.417 3.960 -0.002 0.000 0.298 194 G HA3 0.458 4.417 3.960 -0.002 0.000 0.298 194 G C 0.394 175.273 174.900 -0.035 0.000 1.433 194 G CA -0.451 44.646 45.100 -0.005 0.000 1.034 194 G HN 0.897 nan 8.290 nan 0.000 0.517 195 R N 1.410 121.885 120.500 -0.042 0.000 2.113 195 R HA -0.135 4.204 4.340 -0.002 0.000 0.244 195 R C 1.577 177.859 176.300 -0.030 0.000 1.142 195 R CA 2.398 58.468 56.100 -0.049 0.000 0.953 195 R CB -0.070 30.178 30.300 -0.087 0.000 0.860 195 R HN 0.394 nan 8.270 nan 0.000 0.438 196 V N -0.220 119.679 119.914 -0.026 0.000 3.085 196 V HA -0.021 4.098 4.120 -0.002 0.000 0.245 196 V C 1.922 178.013 176.094 -0.006 0.000 1.114 196 V CA 0.754 63.048 62.300 -0.009 0.000 1.108 196 V CB 0.127 31.941 31.823 -0.015 0.000 0.798 196 V HN 0.260 nan 8.190 nan 0.000 0.471 197 Q N 0.708 120.504 119.800 -0.006 0.000 2.096 197 Q HA -0.170 4.169 4.340 -0.002 0.000 0.204 197 Q C 2.434 178.417 176.000 -0.029 0.000 0.982 197 Q CA 2.184 57.989 55.803 0.002 0.000 0.850 197 Q CB -0.500 28.260 28.738 0.036 0.000 0.901 197 Q HN 0.535 nan 8.270 nan 0.000 0.422 198 S N -0.465 115.201 115.700 -0.056 0.000 2.402 198 S HA -0.079 4.390 4.470 -0.002 0.000 0.229 198 S C 1.923 176.481 174.600 -0.070 0.000 1.021 198 S CA 0.955 59.090 58.200 -0.110 0.000 0.974 198 S CB -0.081 63.044 63.200 -0.124 0.000 0.800 198 S HN 0.163 nan 8.310 nan 0.000 0.484 199 V N 1.663 121.566 119.914 -0.019 0.000 2.453 199 V HA -0.071 4.048 4.120 -0.002 0.000 0.247 199 V C 2.550 178.688 176.094 0.073 0.000 1.048 199 V CA 1.450 63.778 62.300 0.047 0.000 1.049 199 V CB -1.040 30.841 31.823 0.098 0.000 0.672 199 V HN 0.513 nan 8.190 nan 0.000 0.457 200 A N -0.180 122.640 122.820 0.000 0.000 1.930 200 A HA -0.123 4.196 4.320 -0.002 0.000 0.217 200 A C 2.343 179.867 177.584 -0.101 0.000 1.175 200 A CA 1.764 53.760 52.037 -0.068 0.000 0.627 200 A CB -0.565 18.381 19.000 -0.090 0.000 0.815 200 A HN 0.325 nan 8.150 nan 0.000 0.443 201 V N 0.076 119.944 119.914 -0.078 0.000 2.626 201 V HA -0.206 3.913 4.120 -0.002 0.000 0.252 201 V C 2.584 178.654 176.094 -0.040 0.000 1.067 201 V CA 2.063 64.317 62.300 -0.078 0.000 1.081 201 V CB -0.804 30.947 31.823 -0.120 0.000 0.686 201 V HN 0.691 nan 8.190 nan 0.000 0.468 202 R N -0.021 120.474 120.500 -0.009 0.000 2.092 202 R HA -0.111 4.228 4.340 -0.002 0.000 0.231 202 R C 2.228 178.602 176.300 0.123 0.000 1.119 202 R CA 1.453 57.579 56.100 0.043 0.000 0.970 202 R CB -0.248 30.069 30.300 0.028 0.000 0.864 202 R HN 0.442 nan 8.270 nan 0.000 0.440 203 L N 0.252 121.558 121.223 0.138 0.000 2.046 203 L HA -0.166 4.173 4.340 -0.002 0.000 0.208 203 L C 2.368 179.349 176.870 0.185 0.000 1.077 203 L CA 1.061 55.992 54.840 0.153 0.000 0.747 203 L CB -0.342 41.700 42.059 -0.028 0.000 0.896 203 L HN 0.077 nan 8.230 nan 0.000 0.432 204 V N -1.171 118.785 119.914 0.071 0.000 2.515 204 V HA -0.192 3.927 4.120 -0.002 0.000 0.250 204 V C 2.332 178.491 176.094 0.108 0.000 1.058 204 V CA 1.108 63.477 62.300 0.116 0.000 1.064 204 V CB -0.177 31.617 31.823 -0.048 0.000 0.675 204 V HN 0.207 nan 8.190 nan 0.000 0.461 205 V N 0.042 120.005 119.914 0.083 0.000 2.453 205 V HA -0.196 3.923 4.120 -0.002 0.000 0.247 205 V C 2.423 178.564 176.094 0.078 0.000 1.048 205 V CA 1.801 64.148 62.300 0.077 0.000 1.049 205 V CB -0.497 31.360 31.823 0.057 0.000 0.672 205 V HN 0.611 nan 8.190 nan 0.000 0.457 206 E N -0.015 120.241 120.200 0.094 0.000 2.106 206 E HA -0.255 4.094 4.350 -0.002 0.000 0.192 206 E C 2.373 179.006 176.600 0.055 0.000 0.984 206 E CA 1.144 57.596 56.400 0.086 0.000 0.806 206 E CB -0.164 29.609 29.700 0.121 0.000 0.750 206 E HN 0.313 nan 8.360 nan 0.000 0.458 207 R N 1.719 122.250 120.500 0.052 0.000 2.075 207 R HA -0.165 4.174 4.340 -0.002 0.000 0.232 207 R C 1.981 178.261 176.300 -0.034 0.000 1.126 207 R CA 1.713 57.790 56.100 -0.039 0.000 0.963 207 R CB -0.364 29.867 30.300 -0.114 0.000 0.858 207 R HN 0.016 nan 8.270 nan 0.000 0.435 208 E N 0.317 120.525 120.200 0.014 0.000 2.058 208 E HA -0.164 4.185 4.350 -0.002 0.000 0.194 208 E C 1.944 178.565 176.600 0.034 0.000 0.997 208 E CA 1.786 58.200 56.400 0.024 0.000 0.801 208 E CB -0.075 29.666 29.700 0.068 0.000 0.746 208 E HN 0.359 nan 8.360 nan 0.000 0.450 209 R N -0.025 120.501 120.500 0.043 0.000 2.115 209 R HA -0.062 4.277 4.340 -0.002 0.000 0.230 209 R C 2.326 178.655 176.300 0.048 0.000 1.111 209 R CA 1.457 57.587 56.100 0.049 0.000 0.976 209 R CB -0.137 30.194 30.300 0.052 0.000 0.870 209 R HN 0.325 nan 8.270 nan 0.000 0.445 210 E N 0.503 120.721 120.200 0.030 0.000 2.106 210 E HA -0.152 4.197 4.350 -0.002 0.000 0.192 210 E C 1.946 178.575 176.600 0.048 0.000 0.984 210 E CA 0.936 57.357 56.400 0.036 0.000 0.806 210 E CB -0.056 29.638 29.700 -0.009 0.000 0.750 210 E HN 0.352 nan 8.360 nan 0.000 0.458 211 I N 1.104 121.675 120.570 0.001 0.000 2.315 211 I HA -0.208 3.961 4.170 -0.002 0.000 0.248 211 I C 2.495 178.661 176.117 0.082 0.000 1.117 211 I CA 0.864 62.164 61.300 0.000 0.000 1.404 211 I CB -0.130 37.844 38.000 -0.044 0.000 1.071 211 I HN -0.036 nan 8.210 nan 0.000 0.419 212 K N 1.025 121.471 120.400 0.077 0.000 2.288 212 K HA 0.030 4.349 4.320 -0.002 0.000 0.201 212 K C 1.717 178.376 176.600 0.099 0.000 1.048 212 K CA 1.023 57.362 56.287 0.087 0.000 0.956 212 K CB 0.140 32.685 32.500 0.074 0.000 0.746 212 K HN 0.277 nan 8.250 nan 0.000 0.461 213 A N -0.044 122.843 122.820 0.112 0.000 2.308 213 A HA 0.089 4.408 4.320 -0.002 0.000 0.217 213 A C 0.360 178.031 177.584 0.145 0.000 1.216 213 A CA -0.464 51.636 52.037 0.105 0.000 0.864 213 A CB -0.174 18.877 19.000 0.086 0.000 0.902 213 A HN 0.154 nan 8.150 nan 0.000 0.499 214 F N 0.835 120.792 119.950 0.012 0.000 2.495 214 F HA 0.373 4.898 4.527 -0.002 0.000 0.365 214 F C 0.022 175.834 175.800 0.020 0.000 1.090 214 F CA -0.096 57.911 58.000 0.013 0.000 1.235 214 F CB 1.043 40.047 39.000 0.007 0.000 1.119 214 F HN -0.131 nan 8.300 nan 0.000 0.562 215 V N 8.397 127.939 119.914 -0.620 0.000 2.294 215 V HA 0.259 4.378 4.120 -0.002 0.000 0.272 215 V C -2.064 173.643 176.094 -0.644 0.000 1.027 215 V CA -1.806 60.229 62.300 -0.443 0.000 0.823 215 V CB 0.718 32.380 31.823 -0.268 0.000 1.030 215 V HN 0.648 nan 8.190 nan 0.000 0.457 216 P HA 0.161 nan 4.420 nan 0.000 0.265 216 P C -0.277 176.982 177.300 -0.067 0.000 1.193 216 P CA 0.244 63.269 63.100 -0.126 0.000 0.765 216 P CB 0.638 32.394 31.700 0.093 0.000 0.823 217 E N 0.954 121.162 120.200 0.012 0.000 2.207 217 E HA 0.253 4.602 4.350 -0.002 0.000 0.270 217 E C -0.510 176.201 176.600 0.186 0.000 0.927 217 E CA -0.838 55.598 56.400 0.061 0.000 0.799 217 E CB 1.637 31.350 29.700 0.021 0.000 1.172 217 E HN 0.414 nan 8.360 nan 0.000 0.404 218 E N 2.909 123.204 120.200 0.159 0.000 2.249 218 E HA 0.383 4.732 4.350 -0.002 0.000 0.280 218 E C -1.409 175.349 176.600 0.264 0.000 1.016 218 E CA -0.514 55.977 56.400 0.152 0.000 0.830 218 E CB 0.582 30.348 29.700 0.110 0.000 1.081 218 E HN 0.364 nan 8.360 nan 0.000 0.395 219 F N 1.799 121.727 119.950 -0.036 0.000 2.641 219 F HA 0.593 5.119 4.527 -0.002 0.000 0.308 219 F C -2.039 173.733 175.800 -0.046 0.000 1.105 219 F CA -1.224 56.792 58.000 0.026 0.000 0.964 219 F CB 0.533 39.519 39.000 -0.023 0.000 1.294 219 F HN 0.303 nan 8.300 nan 0.000 0.442 220 W N 1.401 122.595 121.300 -0.177 0.000 2.655 220 W HA 0.757 5.416 4.660 -0.002 0.000 0.358 220 W C -0.733 175.717 176.519 -0.115 0.000 1.100 220 W CA -0.458 56.751 57.345 -0.228 0.000 1.195 220 W CB 1.504 30.869 29.460 -0.158 0.000 1.403 220 W HN 0.572 nan 8.180 nan 0.000 0.589 221 E N 0.177 120.506 120.200 0.215 0.000 2.369 221 E HA 0.643 4.992 4.350 -0.002 0.000 0.270 221 E C -1.658 175.135 176.600 0.321 0.000 0.909 221 E CA -1.066 55.474 56.400 0.232 0.000 0.775 221 E CB 2.813 32.596 29.700 0.137 0.000 1.270 221 E HN 0.059 nan 8.360 nan 0.000 0.445 222 V N 2.075 122.212 119.914 0.372 0.000 2.569 222 V HA 0.291 4.410 4.120 -0.002 0.000 0.301 222 V C -1.014 175.184 176.094 0.174 0.000 1.044 222 V CA -0.806 61.667 62.300 0.288 0.000 0.874 222 V CB 1.893 33.914 31.823 0.330 0.000 1.002 222 V HN 0.637 nan 8.190 nan 0.000 0.424 223 D N 2.445 122.917 120.400 0.120 0.000 2.442 223 D HA 0.920 5.559 4.640 -0.002 0.000 0.254 223 D C -0.245 176.083 176.300 0.046 0.000 1.069 223 D CA -0.044 54.004 54.000 0.081 0.000 1.017 223 D CB 2.079 42.923 40.800 0.074 0.000 1.172 223 D HN 0.904 nan 8.370 nan 0.000 0.561 224 A N 0.038 122.875 122.820 0.029 0.000 2.517 224 A HA 0.598 4.917 4.320 -0.002 0.000 0.297 224 A C -1.173 176.393 177.584 -0.031 0.000 1.050 224 A CA -0.776 51.256 52.037 -0.008 0.000 0.694 224 A CB 1.200 20.201 19.000 0.001 0.000 1.277 224 A HN 0.412 nan 8.150 nan 0.000 0.400 225 S N 1.102 116.766 115.700 -0.059 0.000 2.449 225 S HA 0.833 5.302 4.470 -0.002 0.000 0.310 225 S C 0.114 174.645 174.600 -0.114 0.000 1.096 225 S CA 0.047 58.210 58.200 -0.061 0.000 1.095 225 S CB 1.243 64.419 63.200 -0.040 0.000 1.007 225 S HN 1.587 nan 8.310 nan 0.000 0.474 226 T N -0.663 113.825 114.554 -0.109 0.000 2.773 226 T HA 0.769 5.118 4.350 -0.002 0.000 0.278 226 T C -0.542 174.106 174.700 -0.088 0.000 1.011 226 T CA -0.787 61.225 62.100 -0.147 0.000 1.014 226 T CB 1.388 70.140 68.868 -0.192 0.000 1.293 226 T HN 0.508 nan 8.240 nan 0.000 0.554 227 T N 1.928 116.431 114.554 -0.085 0.000 2.841 227 T HA 0.646 4.995 4.350 -0.002 0.000 0.283 227 T C 0.420 175.101 174.700 -0.033 0.000 1.000 227 T CA -0.686 61.384 62.100 -0.049 0.000 0.977 227 T CB 1.456 70.297 68.868 -0.045 0.000 0.979 227 T HN 1.033 nan 8.240 nan 0.000 0.446 228 T N 1.047 115.591 114.554 -0.018 0.000 2.770 228 T HA 0.338 4.687 4.350 -0.002 0.000 0.281 228 T C -1.783 172.914 174.700 -0.004 0.000 0.981 228 T CA -1.613 60.484 62.100 -0.006 0.000 0.955 228 T CB 0.283 69.150 68.868 -0.000 0.000 1.060 228 T HN 0.147 nan 8.240 nan 0.000 0.531 229 P HA -0.065 nan 4.420 nan 0.000 0.215 229 P C 1.944 179.244 177.300 0.000 0.000 1.157 229 P CA 1.426 64.528 63.100 0.002 0.000 0.863 229 P CB -0.218 31.486 31.700 0.006 0.000 0.787 230 S N -1.634 114.067 115.700 0.001 0.000 2.500 230 S HA 0.054 4.523 4.470 -0.002 0.000 0.239 230 S C 1.678 176.277 174.600 -0.002 0.000 0.989 230 S CA 0.961 59.162 58.200 0.000 0.000 0.951 230 S CB -1.460 61.741 63.200 0.002 0.000 0.759 230 S HN 0.335 nan 8.310 nan 0.000 0.523 231 G N 0.483 109.281 108.800 -0.005 0.000 2.144 231 G HA2 -0.164 3.795 3.960 -0.002 0.000 0.218 231 G HA3 -0.164 3.795 3.960 -0.002 0.000 0.218 231 G C -0.336 174.559 174.900 -0.008 0.000 0.988 231 G CA -0.118 44.977 45.100 -0.008 0.000 0.659 231 G HN 0.515 nan 8.290 nan 0.000 0.522 232 E N 0.298 120.494 120.200 -0.006 0.000 2.313 232 E HA 0.591 4.940 4.350 -0.002 0.000 0.272 232 E C 0.733 177.328 176.600 -0.009 0.000 1.038 232 E CA 0.165 56.562 56.400 -0.005 0.000 0.863 232 E CB 1.515 31.215 29.700 -0.001 0.000 1.060 232 E HN 0.738 nan 8.360 nan 0.000 0.402 233 A N 2.547 125.362 122.820 -0.009 0.000 2.425 233 A HA 0.322 4.641 4.320 -0.002 0.000 0.249 233 A C -0.466 177.112 177.584 -0.009 0.000 1.084 233 A CA -0.217 51.812 52.037 -0.013 0.000 0.781 233 A CB 0.137 19.131 19.000 -0.011 0.000 1.019 233 A HN 0.373 nan 8.150 nan 0.000 0.490 234 L N 2.176 123.390 121.223 -0.015 0.000 2.439 234 L HA 0.678 5.016 4.340 -0.002 0.000 0.270 234 L C -0.039 176.825 176.870 -0.009 0.000 0.972 234 L CA -0.018 54.818 54.840 -0.007 0.000 0.836 234 L CB 1.592 43.648 42.059 -0.006 0.000 1.255 234 L HN 0.838 nan 8.230 nan 0.000 0.404 235 A N 6.273 129.095 122.820 0.004 0.000 2.260 235 A HA 0.789 5.108 4.320 -0.002 0.000 0.308 235 A C -0.988 176.610 177.584 0.024 0.000 1.254 235 A CA -0.383 51.659 52.037 0.010 0.000 0.874 235 A CB 0.295 19.305 19.000 0.015 0.000 1.153 235 A HN 0.726 nan 8.150 nan 0.000 0.527 236 L N 1.208 122.448 121.223 0.028 0.000 2.301 236 L HA 0.657 4.995 4.340 -0.002 0.000 0.264 236 L C -0.056 176.852 176.870 0.062 0.000 1.016 236 L CA -0.668 54.202 54.840 0.051 0.000 0.821 236 L CB 2.174 44.274 42.059 0.069 0.000 1.346 236 L HN 0.850 nan 8.230 nan 0.000 0.429 237 Q N 0.801 120.647 119.800 0.077 0.000 2.304 237 Q HA 0.474 4.813 4.340 -0.002 0.000 0.270 237 Q C -1.605 174.458 176.000 0.105 0.000 1.035 237 Q CA -0.643 55.217 55.803 0.094 0.000 0.781 237 Q CB 2.435 31.230 28.738 0.094 0.000 1.261 237 Q HN 0.418 nan 8.270 nan 0.000 0.444 238 V N 3.502 123.478 119.914 0.103 0.000 2.637 238 V HA 0.135 4.254 4.120 -0.002 0.000 0.296 238 V C 1.114 177.318 176.094 0.183 0.000 1.046 238 V CA 1.025 63.364 62.300 0.065 0.000 1.066 238 V CB 1.022 32.744 31.823 -0.168 0.000 0.968 238 V HN 1.098 nan 8.190 nan 0.000 0.483 239 T N 0.445 115.121 114.554 0.203 0.000 3.028 239 T HA 0.244 4.593 4.350 -0.002 0.000 0.250 239 T C 0.347 175.124 174.700 0.130 0.000 0.979 239 T CA 0.056 62.297 62.100 0.235 0.000 1.004 239 T CB 0.222 69.296 68.868 0.343 0.000 1.120 239 T HN 0.635 nan 8.240 nan 0.000 0.482 240 H N 0.557 119.700 119.070 0.121 0.000 2.895 240 H HA 0.776 5.331 4.556 -0.002 0.000 0.373 240 H C -1.086 174.232 175.328 -0.016 0.000 1.174 240 H CA -0.750 55.348 56.048 0.084 0.000 1.144 240 H CB 1.870 31.649 29.762 0.029 0.000 1.793 240 H HN 0.349 nan 8.280 nan 0.000 0.551 241 Q N 1.533 121.342 119.800 0.016 0.000 2.263 241 Q HA 0.301 4.640 4.340 -0.002 0.000 0.266 241 Q C -1.053 174.814 176.000 -0.221 0.000 1.002 241 Q CA -0.600 54.975 55.803 -0.380 0.000 0.790 241 Q CB 0.722 29.220 28.738 -0.401 0.000 1.272 241 Q HN 0.905 nan 8.270 nan 0.000 0.435 242 N N 3.920 122.460 118.700 -0.267 0.000 2.754 242 N HA -0.186 4.552 4.740 -0.002 0.000 0.248 242 N C -1.153 174.323 175.510 -0.056 0.000 1.093 242 N CA 0.824 53.786 53.050 -0.145 0.000 0.699 242 N CB -0.579 37.834 38.487 -0.122 0.000 1.016 242 N HN 0.898 nan 8.380 nan 0.000 0.552 243 D N -1.740 118.646 120.400 -0.024 0.000 2.772 243 D HA -0.176 4.463 4.640 -0.002 0.000 0.233 243 D C -0.322 176.048 176.300 0.116 0.000 1.143 243 D CA 1.441 55.467 54.000 0.044 0.000 0.700 243 D CB -0.359 40.441 40.800 -0.000 0.000 1.076 243 D HN 0.427 nan 8.370 nan 0.000 0.430 244 K N -0.426 120.048 120.400 0.124 0.000 2.502 244 K HA 0.464 4.783 4.320 -0.002 0.000 0.257 244 K C -2.612 174.000 176.600 0.020 0.000 0.938 244 K CA -1.663 54.673 56.287 0.082 0.000 0.819 244 K CB 1.912 34.434 32.500 0.036 0.000 1.333 244 K HN -0.277 nan 8.250 nan 0.000 0.434 245 P HA -0.078 nan 4.420 nan 0.000 0.264 245 P C -0.980 176.341 177.300 0.035 0.000 1.179 245 P CA 0.085 63.073 63.100 -0.187 0.000 0.763 245 P CB 0.242 31.863 31.700 -0.133 0.000 0.806 246 F N 4.751 124.646 119.950 -0.091 0.000 2.404 246 F HA 0.444 4.970 4.527 -0.002 0.000 0.358 246 F C 0.555 176.396 175.800 0.069 0.000 1.120 246 F CA -0.336 57.687 58.000 0.038 0.000 1.144 246 F CB 0.345 39.418 39.000 0.121 0.000 1.133 246 F HN 0.155 nan 8.300 nan 0.000 0.495 247 R N 6.765 127.069 120.500 -0.327 0.000 3.179 247 R HA 0.284 4.623 4.340 -0.002 0.000 0.231 247 R C -2.950 173.224 176.300 -0.210 0.000 1.796 247 R CA -1.270 54.677 56.100 -0.255 0.000 1.233 247 R CB 0.775 31.035 30.300 -0.068 0.000 1.545 247 R HN 0.421 nan 8.270 nan 0.000 0.552 248 P HA 0.062 nan 4.420 nan 0.000 0.274 248 P C 0.438 177.764 177.300 0.043 0.000 1.246 248 P CA -0.489 62.519 63.100 -0.154 0.000 0.795 248 P CB 1.041 32.595 31.700 -0.243 0.000 1.006 249 V N -2.538 117.409 119.914 0.054 0.000 3.528 249 V HA 0.260 4.379 4.120 -0.002 0.000 0.294 249 V C 0.404 176.611 176.094 0.189 0.000 1.404 249 V CA 0.182 62.574 62.300 0.152 0.000 1.065 249 V CB -1.154 30.723 31.823 0.089 0.000 0.904 249 V HN 0.674 nan 8.190 nan 0.000 0.435 250 N N -0.592 118.131 118.700 0.039 0.000 3.278 250 N HA 0.306 5.045 4.740 -0.002 0.000 0.307 250 N C 0.468 175.701 175.510 -0.462 0.000 1.551 250 N CA -0.661 52.385 53.050 -0.006 0.000 0.794 250 N CB 1.973 40.449 38.487 -0.018 0.000 1.770 250 N HN -0.116 nan 8.380 nan 0.000 0.612 251 K N 0.027 120.220 120.400 -0.343 0.000 2.167 251 K HA -0.038 4.280 4.320 -0.002 0.000 0.203 251 K C 1.183 177.505 176.600 -0.463 0.000 1.052 251 K CA 1.325 57.247 56.287 -0.609 0.000 0.956 251 K CB 0.066 32.433 32.500 -0.221 0.000 0.735 251 K HN 0.460 nan 8.250 nan 0.000 0.451 252 E N 0.512 120.555 120.200 -0.261 0.000 2.046 252 E HA -0.164 4.185 4.350 -0.002 0.000 0.190 252 E C 2.043 178.538 176.600 -0.174 0.000 0.982 252 E CA 1.139 57.434 56.400 -0.175 0.000 0.800 252 E CB 0.028 29.669 29.700 -0.098 0.000 0.756 252 E HN 0.265 nan 8.360 nan 0.000 0.449 253 Q N 0.060 119.751 119.800 -0.181 0.000 2.112 253 Q HA -0.173 4.165 4.340 -0.002 0.000 0.206 253 Q C 2.129 178.056 176.000 -0.121 0.000 0.987 253 Q CA 1.940 57.669 55.803 -0.123 0.000 0.858 253 Q CB -0.209 28.458 28.738 -0.117 0.000 0.905 253 Q HN 0.284 nan 8.270 nan 0.000 0.420 254 T N 0.795 115.174 114.554 -0.291 0.000 2.821 254 T HA -0.176 4.172 4.350 -0.002 0.000 0.267 254 T C 1.714 176.340 174.700 -0.123 0.000 1.046 254 T CA 1.252 63.217 62.100 -0.226 0.000 1.139 254 T CB -0.133 68.404 68.868 -0.550 0.000 0.871 254 T HN 0.333 nan 8.240 nan 0.000 0.454 255 Q N 1.470 121.162 119.800 -0.181 0.000 2.079 255 Q HA -0.029 4.310 4.340 -0.002 0.000 0.200 255 Q C 2.418 178.395 176.000 -0.038 0.000 0.974 255 Q CA 1.764 57.504 55.803 -0.105 0.000 0.840 255 Q CB -0.424 28.242 28.738 -0.120 0.000 0.898 255 Q HN 0.495 nan 8.270 nan 0.000 0.430 256 A N 1.006 123.813 122.820 -0.021 0.000 1.969 256 A HA 0.027 4.346 4.320 -0.002 0.000 0.218 256 A C 2.332 179.961 177.584 0.075 0.000 1.169 256 A CA 1.717 53.768 52.037 0.023 0.000 0.635 256 A CB -0.731 18.285 19.000 0.027 0.000 0.810 256 A HN 0.552 nan 8.150 nan 0.000 0.445 257 A N -0.602 122.289 122.820 0.118 0.000 1.873 257 A HA 0.033 4.352 4.320 -0.002 0.000 0.215 257 A C 2.172 179.764 177.584 0.014 0.000 1.186 257 A CA 1.599 53.758 52.037 0.204 0.000 0.616 257 A CB -0.940 18.302 19.000 0.403 0.000 0.823 257 A HN 0.365 nan 8.150 nan 0.000 0.442 258 V N -0.324 119.588 119.914 -0.003 0.000 2.469 258 V HA -0.204 3.914 4.120 -0.002 0.000 0.251 258 V C 2.756 178.825 176.094 -0.043 0.000 1.064 258 V CA 2.247 64.516 62.300 -0.051 0.000 1.066 258 V CB -0.545 31.265 31.823 -0.022 0.000 0.667 258 V HN 0.607 nan 8.190 nan 0.000 0.461 259 S N -0.769 114.924 115.700 -0.012 0.000 2.402 259 S HA -0.033 4.436 4.470 -0.002 0.000 0.229 259 S C 1.816 176.421 174.600 0.009 0.000 1.021 259 S CA 1.157 59.357 58.200 -0.000 0.000 0.974 259 S CB -0.169 63.036 63.200 0.008 0.000 0.800 259 S HN 0.527 nan 8.310 nan 0.000 0.484 260 L N 0.649 121.886 121.223 0.024 0.000 2.072 260 L HA 0.021 4.360 4.340 -0.002 0.000 0.205 260 L C 2.186 179.054 176.870 -0.003 0.000 1.079 260 L CA 0.838 55.712 54.840 0.057 0.000 0.752 260 L CB -0.470 41.703 42.059 0.189 0.000 0.906 260 L HN 0.300 nan 8.230 nan 0.000 0.436 261 L N -0.243 120.900 121.223 -0.133 0.000 2.191 261 L HA -0.186 4.153 4.340 -0.002 0.000 0.212 261 L C 2.388 179.266 176.870 0.012 0.000 1.103 261 L CA 1.088 55.818 54.840 -0.185 0.000 0.769 261 L CB -0.407 41.445 42.059 -0.345 0.000 0.908 261 L HN 0.334 nan 8.230 nan 0.000 0.438 262 E N -0.077 120.129 120.200 0.011 0.000 2.274 262 E HA -0.187 4.162 4.350 -0.002 0.000 0.194 262 E C 1.791 178.428 176.600 0.062 0.000 0.996 262 E CA 0.755 57.181 56.400 0.043 0.000 0.840 262 E CB 0.142 29.850 29.700 0.014 0.000 0.772 262 E HN 0.350 nan 8.360 nan 0.000 0.491 263 K N 0.596 121.026 120.400 0.050 0.000 2.308 263 K HA 0.162 4.481 4.320 -0.002 0.000 0.197 263 K C 0.589 177.225 176.600 0.060 0.000 1.049 263 K CA 0.291 56.607 56.287 0.049 0.000 0.991 263 K CB 0.338 32.857 32.500 0.032 0.000 0.836 263 K HN 0.008 nan 8.250 nan 0.000 0.500 264 A N 1.590 124.437 122.820 0.045 0.000 2.492 264 A HA 0.131 4.450 4.320 -0.002 0.000 0.236 264 A C -0.171 177.447 177.584 0.056 0.000 1.078 264 A CA 0.119 52.151 52.037 -0.008 0.000 0.773 264 A CB 0.237 19.151 19.000 -0.144 0.000 1.023 264 A HN 0.062 nan 8.150 nan 0.000 0.504 265 R N 0.107 120.615 120.500 0.013 0.000 2.312 265 R HA 0.377 4.716 4.340 -0.002 0.000 0.311 265 R C -1.605 174.722 176.300 0.044 0.000 1.004 265 R CA -0.062 56.094 56.100 0.095 0.000 0.902 265 R CB 0.818 31.148 30.300 0.050 0.000 1.073 265 R HN 0.668 nan 8.270 nan 0.000 0.457 266 Y N 0.293 120.593 120.300 -0.000 0.000 2.342 266 Y HA 0.329 4.877 4.550 -0.002 0.000 0.334 266 Y C 0.661 176.562 175.900 0.001 0.000 1.067 266 Y CA -0.305 57.795 58.100 -0.000 0.000 1.128 266 Y CB 1.799 40.254 38.460 -0.008 0.000 1.200 266 Y HN 0.583 nan 8.280 nan 0.000 0.464 267 S N 0.276 116.051 115.700 0.125 0.000 2.537 267 S HA 0.533 5.002 4.470 -0.002 0.000 0.270 267 S C -1.482 173.152 174.600 0.057 0.000 1.142 267 S CA -1.060 57.186 58.200 0.078 0.000 0.870 267 S CB 0.931 64.157 63.200 0.043 0.000 1.112 267 S HN 0.313 nan 8.310 nan 0.000 0.466 268 V N 3.905 123.848 119.914 0.048 0.000 2.425 268 V HA 0.061 4.180 4.120 -0.002 0.000 0.276 268 V C 1.181 177.287 176.094 0.020 0.000 1.017 268 V CA -0.077 62.245 62.300 0.035 0.000 1.062 268 V CB 0.369 32.209 31.823 0.029 0.000 0.997 268 V HN 0.910 nan 8.190 nan 0.000 0.476 269 L N 4.054 125.286 121.223 0.013 0.000 2.446 269 L HA 0.325 4.664 4.340 -0.002 0.000 0.219 269 L C 0.862 177.731 176.870 -0.002 0.000 1.116 269 L CA 1.105 55.945 54.840 0.000 0.000 0.844 269 L CB 0.107 42.159 42.059 -0.011 0.000 0.970 269 L HN 0.904 nan 8.230 nan 0.000 0.457 270 E N -0.336 119.866 120.200 0.004 0.000 2.419 270 E HA 0.165 4.514 4.350 -0.002 0.000 0.285 270 E C -1.228 175.377 176.600 0.008 0.000 1.079 270 E CA -0.645 55.757 56.400 0.003 0.000 0.864 270 E CB 1.376 31.073 29.700 -0.004 0.000 1.216 270 E HN 0.044 nan 8.360 nan 0.000 0.428 271 R N 2.897 123.402 120.500 0.009 0.000 2.473 271 R HA 0.291 4.630 4.340 -0.002 0.000 0.303 271 R C -1.391 174.915 176.300 0.011 0.000 1.002 271 R CA -0.472 55.636 56.100 0.012 0.000 0.884 271 R CB 1.552 31.860 30.300 0.013 0.000 1.173 271 R HN 0.547 nan 8.270 nan 0.000 0.464 272 E N 3.487 123.694 120.200 0.013 0.000 2.133 272 E HA 0.130 4.479 4.350 -0.002 0.000 0.274 272 E C -1.274 175.336 176.600 0.017 0.000 0.930 272 E CA -0.569 55.839 56.400 0.013 0.000 0.770 272 E CB 1.250 30.958 29.700 0.012 0.000 1.104 272 E HN 0.535 nan 8.360 nan 0.000 0.403 273 D N 4.611 125.021 120.400 0.017 0.000 2.425 273 D HA 0.234 4.873 4.640 -0.002 0.000 0.240 273 D C -1.169 175.145 176.300 0.022 0.000 1.080 273 D CA -0.438 53.575 54.000 0.021 0.000 0.836 273 D CB 1.064 41.875 40.800 0.019 0.000 1.125 273 D HN 0.444 nan 8.370 nan 0.000 0.525 274 K N 1.575 121.991 120.400 0.028 0.000 2.525 274 K HA 0.551 4.870 4.320 -0.002 0.000 0.254 274 K C -3.056 173.570 176.600 0.044 0.000 0.934 274 K CA -1.596 54.710 56.287 0.031 0.000 0.802 274 K CB 2.712 35.227 32.500 0.026 0.000 1.295 274 K HN -0.015 nan 8.250 nan 0.000 0.433 275 P HA 0.064 nan 4.420 nan 0.000 0.281 275 P C -0.746 176.600 177.300 0.077 0.000 1.252 275 P CA -0.088 63.052 63.100 0.067 0.000 0.778 275 P CB 1.358 33.089 31.700 0.052 0.000 0.895 276 T N -0.429 114.195 114.554 0.116 0.000 2.910 276 T HA 0.816 5.165 4.350 -0.002 0.000 0.287 276 T C -0.092 174.726 174.700 0.195 0.000 1.050 276 T CA -0.611 61.559 62.100 0.117 0.000 1.011 276 T CB 1.590 70.501 68.868 0.072 0.000 1.195 276 T HN 0.588 nan 8.240 nan 0.000 0.540 277 T N -2.142 112.522 114.554 0.183 0.000 2.816 277 T HA 0.738 5.087 4.350 -0.002 0.000 0.299 277 T C -1.069 173.773 174.700 0.237 0.000 1.230 277 T CA -0.597 61.652 62.100 0.249 0.000 1.007 277 T CB 1.447 70.421 68.868 0.175 0.000 1.289 277 T HN 1.479 nan 8.240 nan 0.000 0.508 278 S N 0.456 116.354 115.700 0.329 0.000 2.736 278 S HA 0.581 5.049 4.470 -0.002 0.000 0.285 278 S C -0.880 173.965 174.600 0.408 0.000 1.163 278 S CA -1.074 57.324 58.200 0.329 0.000 1.025 278 S CB 0.903 64.340 63.200 0.395 0.000 1.030 278 S HN 0.903 nan 8.310 nan 0.000 0.486 279 K N 3.024 123.509 120.400 0.143 0.000 2.126 279 K HA 0.548 4.867 4.320 -0.002 0.000 0.257 279 K C -2.338 173.920 176.600 -0.569 0.000 1.007 279 K CA -1.937 54.298 56.287 -0.085 0.000 0.928 279 K CB 0.349 32.807 32.500 -0.070 0.000 1.013 279 K HN 0.464 nan 8.250 nan 0.000 0.473 280 P HA 0.095 nan 4.420 nan 0.000 0.278 280 P C -0.343 176.526 177.300 -0.719 0.000 1.258 280 P CA -0.479 61.668 63.100 -1.588 0.000 0.811 280 P CB 0.814 31.756 31.700 -1.263 0.000 1.063 281 G N -0.289 108.116 108.800 -0.660 0.000 2.562 281 G HA2 0.481 4.440 3.960 -0.002 0.000 0.275 281 G HA3 0.481 4.440 3.960 -0.002 0.000 0.275 281 G C -0.119 174.444 174.900 -0.561 0.000 1.196 281 G CA -0.354 44.486 45.100 -0.434 0.000 0.908 281 G HN 0.671 nan 8.290 nan 0.000 0.524 282 A N 0.920 123.369 122.820 -0.617 0.000 2.327 282 A HA 0.619 4.938 4.320 -0.002 0.000 0.255 282 A C -1.685 175.454 177.584 -0.741 0.000 1.099 282 A CA -0.860 50.521 52.037 -1.095 0.000 0.801 282 A CB 0.036 18.616 19.000 -0.701 0.000 1.062 282 A HN 0.575 nan 8.150 nan 0.000 0.496 283 P HA 0.238 nan 4.420 nan 0.000 0.275 283 P C -0.578 176.558 177.300 -0.274 0.000 1.228 283 P CA -0.130 62.727 63.100 -0.406 0.000 0.786 283 P CB 0.268 31.867 31.700 -0.168 0.000 0.927 284 F N 1.681 121.572 119.950 -0.099 0.000 2.586 284 F HA 0.112 4.638 4.527 -0.002 0.000 0.335 284 F C 1.380 177.143 175.800 -0.062 0.000 1.210 284 F CA 0.473 58.426 58.000 -0.078 0.000 1.359 284 F CB -0.362 38.604 39.000 -0.056 0.000 1.142 284 F HN 0.243 nan 8.300 nan 0.000 0.606 285 I N -3.688 117.005 120.570 0.204 0.000 3.191 285 I HA 0.392 4.561 4.170 -0.002 0.000 0.313 285 I C 0.582 176.722 176.117 0.038 0.000 1.193 285 I CA -0.889 60.460 61.300 0.080 0.000 0.968 285 I CB 1.636 39.667 38.000 0.051 0.000 1.262 285 I HN 0.403 nan 8.210 nan 0.000 0.456 286 T N 1.011 115.572 114.554 0.012 0.000 2.653 286 T HA -0.179 4.170 4.350 -0.002 0.000 0.268 286 T C 1.768 176.458 174.700 -0.015 0.000 1.035 286 T CA 2.584 64.687 62.100 0.005 0.000 1.154 286 T CB -0.424 68.479 68.868 0.058 0.000 0.862 286 T HN 0.706 nan 8.240 nan 0.000 0.441 287 S N 1.476 117.168 115.700 -0.013 0.000 2.354 287 S HA -0.168 4.301 4.470 -0.002 0.000 0.219 287 S C 2.621 177.154 174.600 -0.111 0.000 1.035 287 S CA 1.964 60.081 58.200 -0.138 0.000 1.037 287 S CB -0.997 62.125 63.200 -0.130 0.000 0.956 287 S HN 0.861 nan 8.310 nan 0.000 0.428 288 T N 1.287 115.821 114.554 -0.034 0.000 2.788 288 T HA -0.053 4.295 4.350 -0.002 0.000 0.268 288 T C 1.754 176.347 174.700 -0.178 0.000 1.044 288 T CA 1.161 63.270 62.100 0.014 0.000 1.139 288 T CB -0.595 68.403 68.868 0.217 0.000 0.867 288 T HN 0.172 nan 8.240 nan 0.000 0.454 289 L N 1.253 122.277 121.223 -0.332 0.000 2.017 289 L HA -0.048 4.291 4.340 -0.002 0.000 0.208 289 L C 2.759 179.395 176.870 -0.390 0.000 1.073 289 L CA 1.757 56.189 54.840 -0.680 0.000 0.745 289 L CB -0.928 40.879 42.059 -0.420 0.000 0.894 289 L HN 0.281 nan 8.230 nan 0.000 0.432 290 Q N -1.000 118.673 119.800 -0.211 0.000 2.061 290 Q HA -0.279 4.060 4.340 -0.002 0.000 0.204 290 Q C 2.231 178.161 176.000 -0.117 0.000 0.984 290 Q CA 2.220 57.946 55.803 -0.128 0.000 0.846 290 Q CB -0.246 28.434 28.738 -0.097 0.000 0.902 290 Q HN 0.659 nan 8.270 nan 0.000 0.421 291 Q N -0.045 119.682 119.800 -0.122 0.000 2.061 291 Q HA -0.162 4.177 4.340 -0.002 0.000 0.204 291 Q C 2.064 178.017 176.000 -0.078 0.000 0.984 291 Q CA 1.489 57.245 55.803 -0.078 0.000 0.846 291 Q CB -0.207 28.498 28.738 -0.057 0.000 0.902 291 Q HN 0.383 nan 8.270 nan 0.000 0.421 292 A N 0.747 123.490 122.820 -0.128 0.000 1.968 292 A HA 0.039 4.358 4.320 -0.002 0.000 0.217 292 A C 2.250 179.744 177.584 -0.150 0.000 1.169 292 A CA 1.210 53.184 52.037 -0.104 0.000 0.638 292 A CB -0.596 18.359 19.000 -0.076 0.000 0.812 292 A HN 0.371 nan 8.150 nan 0.000 0.446 293 A N -0.774 121.922 122.820 -0.206 0.000 1.969 293 A HA -0.065 4.254 4.320 -0.002 0.000 0.218 293 A C 2.437 179.930 177.584 -0.151 0.000 1.169 293 A CA 2.078 54.001 52.037 -0.191 0.000 0.635 293 A CB -0.692 18.254 19.000 -0.091 0.000 0.810 293 A HN 0.526 nan 8.150 nan 0.000 0.445 294 S N -1.268 114.390 115.700 -0.069 0.000 2.362 294 S HA -0.094 4.374 4.470 -0.002 0.000 0.221 294 S C 2.081 176.657 174.600 -0.039 0.000 1.032 294 S CA 1.896 60.083 58.200 -0.022 0.000 0.973 294 S CB -0.517 62.682 63.200 -0.000 0.000 0.849 294 S HN 0.566 nan 8.310 nan 0.000 0.465 295 T N 2.645 117.174 114.554 -0.042 0.000 2.777 295 T HA -0.022 4.327 4.350 -0.002 0.000 0.266 295 T C 1.873 176.549 174.700 -0.040 0.000 1.040 295 T CA 1.286 63.370 62.100 -0.027 0.000 1.141 295 T CB -0.148 68.714 68.868 -0.011 0.000 0.868 295 T HN 0.508 nan 8.240 nan 0.000 0.444 296 R N 0.285 120.745 120.500 -0.067 0.000 2.175 296 R HA 0.323 4.662 4.340 -0.002 0.000 0.202 296 R C 1.979 178.193 176.300 -0.143 0.000 1.018 296 R CA 0.465 56.520 56.100 -0.074 0.000 1.029 296 R CB -0.138 30.135 30.300 -0.046 0.000 0.959 296 R HN 0.312 nan 8.270 nan 0.000 0.480 297 L N 0.115 121.178 121.223 -0.266 0.000 2.590 297 L HA 0.324 4.663 4.340 -0.002 0.000 0.227 297 L C 0.931 177.575 176.870 -0.377 0.000 1.099 297 L CA 0.419 54.962 54.840 -0.495 0.000 0.872 297 L CB 0.393 41.817 42.059 -1.058 0.000 1.088 297 L HN 0.498 nan 8.230 nan 0.000 0.479 298 G N 0.232 108.944 108.800 -0.148 0.000 2.148 298 G HA2 -0.278 3.681 3.960 -0.002 0.000 0.254 298 G HA3 -0.278 3.681 3.960 -0.002 0.000 0.254 298 G C 0.024 175.078 174.900 0.256 0.000 0.981 298 G CA -0.315 44.811 45.100 0.044 0.000 0.670 298 G HN 0.103 nan 8.290 nan 0.000 0.528 299 F N 1.537 121.478 119.950 -0.014 0.000 2.410 299 F HA 0.612 5.138 4.527 -0.002 0.000 0.348 299 F C 1.269 177.055 175.800 -0.023 0.000 1.106 299 F CA -1.133 56.858 58.000 -0.016 0.000 1.163 299 F CB 0.817 39.807 39.000 -0.018 0.000 1.129 299 F HN 0.185 nan 8.300 nan 0.000 0.516 300 G N 1.946 110.834 108.800 0.147 0.000 2.539 300 G HA2 0.348 4.306 3.960 -0.002 0.000 0.258 300 G HA3 0.348 4.306 3.960 -0.002 0.000 0.258 300 G C 0.904 175.841 174.900 0.060 0.000 1.202 300 G CA -0.652 44.488 45.100 0.067 0.000 0.851 300 G HN 0.513 nan 8.290 nan 0.000 0.556 301 V N 1.097 121.036 119.914 0.042 0.000 2.250 301 V HA -0.288 3.831 4.120 -0.002 0.000 0.250 301 V C 2.924 179.037 176.094 0.031 0.000 1.060 301 V CA 2.695 65.017 62.300 0.035 0.000 1.030 301 V CB -0.591 31.255 31.823 0.040 0.000 0.643 301 V HN 0.914 nan 8.190 nan 0.000 0.445 302 K N 0.124 120.539 120.400 0.026 0.000 2.020 302 K HA -0.296 4.022 4.320 -0.002 0.000 0.212 302 K C 2.313 178.911 176.600 -0.002 0.000 1.050 302 K CA 2.350 58.647 56.287 0.016 0.000 0.929 302 K CB -0.290 32.218 32.500 0.013 0.000 0.714 302 K HN 0.419 nan 8.250 nan 0.000 0.443 303 K N -0.267 120.118 120.400 -0.024 0.000 2.063 303 K HA -0.138 4.181 4.320 -0.002 0.000 0.208 303 K C 1.864 178.432 176.600 -0.052 0.000 1.048 303 K CA 2.041 58.279 56.287 -0.082 0.000 0.928 303 K CB -0.150 32.244 32.500 -0.177 0.000 0.713 303 K HN 0.174 nan 8.250 nan 0.000 0.442 304 T N 1.172 115.739 114.554 0.023 0.000 2.746 304 T HA -0.109 4.240 4.350 -0.002 0.000 0.267 304 T C 1.692 176.415 174.700 0.039 0.000 1.039 304 T CA 1.307 63.452 62.100 0.075 0.000 1.142 304 T CB -0.027 68.892 68.868 0.085 0.000 0.866 304 T HN 0.190 nan 8.240 nan 0.000 0.444 305 M N 0.352 119.965 119.600 0.022 0.000 2.349 305 M HA 0.221 4.700 4.480 -0.002 0.000 0.266 305 M C 2.141 178.457 176.300 0.026 0.000 1.076 305 M CA 1.038 56.348 55.300 0.016 0.000 1.126 305 M CB -1.006 31.601 32.600 0.012 0.000 1.392 305 M HN 0.313 nan 8.290 nan 0.000 0.440 306 M N -1.132 118.480 119.600 0.020 0.000 2.200 306 M HA -0.116 4.363 4.480 -0.002 0.000 0.265 306 M C 2.142 178.466 176.300 0.039 0.000 1.066 306 M CA 1.322 56.638 55.300 0.026 0.000 1.127 306 M CB -0.307 32.297 32.600 0.007 0.000 1.379 306 M HN 0.219 nan 8.290 nan 0.000 0.420 307 M N -0.361 119.258 119.600 0.031 0.000 2.236 307 M HA -0.057 4.422 4.480 -0.002 0.000 0.266 307 M C 2.448 178.811 176.300 0.105 0.000 1.070 307 M CA 1.343 56.677 55.300 0.056 0.000 1.137 307 M CB -0.423 32.200 32.600 0.038 0.000 1.378 307 M HN 0.315 nan 8.290 nan 0.000 0.426 308 A N -0.001 122.879 122.820 0.099 0.000 1.902 308 A HA -0.245 4.073 4.320 -0.002 0.000 0.217 308 A C 2.001 179.681 177.584 0.160 0.000 1.181 308 A CA 1.850 53.960 52.037 0.122 0.000 0.623 308 A CB -0.840 18.200 19.000 0.066 0.000 0.818 308 A HN 0.578 nan 8.150 nan 0.000 0.443 309 Q N -0.463 119.417 119.800 0.134 0.000 2.084 309 Q HA -0.200 4.139 4.340 -0.002 0.000 0.202 309 Q C 2.252 178.382 176.000 0.217 0.000 0.978 309 Q CA 1.650 57.571 55.803 0.196 0.000 0.844 309 Q CB -0.114 28.711 28.738 0.144 0.000 0.898 309 Q HN 0.673 nan 8.270 nan 0.000 0.426 310 R N -0.171 120.419 120.500 0.151 0.000 2.120 310 R HA -0.094 4.245 4.340 -0.002 0.000 0.234 310 R C 2.358 178.748 176.300 0.149 0.000 1.123 310 R CA 1.166 57.340 56.100 0.123 0.000 0.975 310 R CB -0.175 30.182 30.300 0.095 0.000 0.866 310 R HN 0.316 nan 8.270 nan 0.000 0.446 311 L N -0.778 120.572 121.223 0.213 0.000 2.072 311 L HA -0.181 4.158 4.340 -0.002 0.000 0.205 311 L C 2.403 179.428 176.870 0.259 0.000 1.079 311 L CA 1.119 56.137 54.840 0.296 0.000 0.752 311 L CB -0.572 41.689 42.059 0.337 0.000 0.906 311 L HN 0.176 nan 8.230 nan 0.000 0.436 312 Y N 1.281 121.677 120.300 0.160 0.000 2.114 312 Y HA -0.270 4.279 4.550 -0.002 0.000 0.284 312 Y C 2.400 178.366 175.900 0.110 0.000 1.143 312 Y CA 1.717 59.909 58.100 0.155 0.000 1.135 312 Y CB -0.386 38.185 38.460 0.186 0.000 0.980 312 Y HN 0.138 nan 8.280 nan 0.000 0.499 313 E N -0.105 119.946 120.200 -0.247 0.000 2.265 313 E HA -0.142 4.207 4.350 -0.002 0.000 0.196 313 E C 1.925 178.368 176.600 -0.261 0.000 0.996 313 E CA 0.767 56.962 56.400 -0.341 0.000 0.832 313 E CB -0.254 29.401 29.700 -0.075 0.000 0.756 313 E HN 0.584 nan 8.360 nan 0.000 0.491 314 A N -0.242 122.449 122.820 -0.216 0.000 2.251 314 A HA 0.273 4.592 4.320 -0.002 0.000 0.209 314 A C 1.601 178.845 177.584 -0.566 0.000 1.187 314 A CA 0.721 52.551 52.037 -0.344 0.000 0.823 314 A CB -0.095 18.724 19.000 -0.303 0.000 0.846 314 A HN 0.306 nan 8.150 nan 0.000 0.486 315 G N -2.254 106.317 108.800 -0.382 0.000 2.136 315 G HA2 -0.320 3.639 3.960 -0.002 0.000 0.242 315 G HA3 -0.320 3.639 3.960 -0.002 0.000 0.242 315 G C 0.431 175.228 174.900 -0.172 0.000 0.989 315 G CA 0.673 45.608 45.100 -0.275 0.000 0.682 315 G HN 0.467 nan 8.290 nan 0.000 0.522 316 Y N -0.088 120.260 120.300 0.079 0.000 2.476 316 Y HA 0.456 5.004 4.550 -0.002 0.000 0.283 316 Y C 1.843 177.902 175.900 0.265 0.000 1.109 316 Y CA 0.403 58.583 58.100 0.134 0.000 1.246 316 Y CB 0.216 38.703 38.460 0.045 0.000 1.068 316 Y HN 0.659 nan 8.280 nan 0.000 0.552 317 I N -3.078 117.727 120.570 0.391 0.000 3.174 317 I HA 0.608 4.777 4.170 -0.002 0.000 0.313 317 I C -0.062 176.250 176.117 0.325 0.000 1.155 317 I CA -1.304 60.188 61.300 0.318 0.000 0.977 317 I CB 2.015 40.196 38.000 0.301 0.000 1.248 317 I HN -0.109 nan 8.210 nan 0.000 0.453 318 T N -0.226 114.464 114.554 0.227 0.000 2.813 318 T HA 0.204 4.553 4.350 -0.002 0.000 0.297 318 T C -0.073 174.759 174.700 0.221 0.000 1.036 318 T CA -0.099 62.149 62.100 0.247 0.000 1.044 318 T CB 0.349 69.293 68.868 0.127 0.000 0.993 318 T HN 0.508 nan 8.240 nan 0.000 0.535 319 Y N 2.923 123.174 120.300 -0.083 0.000 2.987 319 Y HA 0.003 4.552 4.550 -0.002 0.000 0.339 319 Y C 1.563 177.322 175.900 -0.234 0.000 1.272 319 Y CA -0.891 56.916 58.100 -0.488 0.000 1.562 319 Y CB 0.346 38.586 38.460 -0.368 0.000 1.253 319 Y HN 0.660 nan 8.280 nan 0.000 0.604 320 M N 4.828 124.062 119.600 -0.611 0.000 2.494 320 M HA 0.274 4.753 4.480 -0.002 0.000 0.232 320 M C -0.704 175.310 176.300 -0.476 0.000 1.137 320 M CA 0.929 55.994 55.300 -0.393 0.000 1.012 320 M CB -0.431 32.045 32.600 -0.208 0.000 1.567 320 M HN 0.552 nan 8.290 nan 0.000 0.486 321 R N 0.834 120.847 120.500 -0.812 0.000 2.312 321 R HA 0.590 4.929 4.340 -0.002 0.000 0.310 321 R C -0.741 175.380 176.300 -0.298 0.000 1.064 321 R CA -0.032 55.756 56.100 -0.520 0.000 0.983 321 R CB 1.452 31.399 30.300 -0.588 0.000 1.139 321 R HN 0.298 nan 8.270 nan 0.000 0.536 322 T N -0.123 114.329 114.554 -0.170 0.000 2.762 322 T HA 0.206 4.555 4.350 -0.002 0.000 0.301 322 T C -1.401 173.253 174.700 -0.076 0.000 1.299 322 T CA -0.539 61.487 62.100 -0.122 0.000 1.005 322 T CB 1.578 70.420 68.868 -0.043 0.000 1.377 322 T HN 0.674 nan 8.240 nan 0.000 0.504 323 D N 0.379 120.735 120.400 -0.073 0.000 2.783 323 D HA 0.179 4.818 4.640 -0.002 0.000 0.306 323 D C -0.461 175.835 176.300 -0.006 0.000 1.633 323 D CA -0.280 53.707 54.000 -0.023 0.000 0.796 323 D CB -0.085 40.699 40.800 -0.025 0.000 1.230 323 D HN 0.385 nan 8.370 nan 0.000 0.441 324 S N 0.122 115.827 115.700 0.009 0.000 2.500 324 S HA 0.468 4.937 4.470 -0.002 0.000 0.301 324 S C 0.673 175.304 174.600 0.053 0.000 1.092 324 S CA -0.187 58.041 58.200 0.046 0.000 1.030 324 S CB 1.538 64.793 63.200 0.091 0.000 1.031 324 S HN 0.161 nan 8.310 nan 0.000 0.483 325 T N 1.172 115.759 114.554 0.056 0.000 3.244 325 T HA 0.285 4.634 4.350 -0.002 0.000 0.254 325 T C 0.324 175.077 174.700 0.089 0.000 1.024 325 T CA -0.552 61.577 62.100 0.048 0.000 0.920 325 T CB -0.659 68.230 68.868 0.035 0.000 1.042 325 T HN 0.499 nan 8.240 nan 0.000 0.572 326 N N 1.896 120.652 118.700 0.093 0.000 2.479 326 N HA 0.345 5.084 4.740 -0.002 0.000 0.257 326 N C -0.715 174.860 175.510 0.108 0.000 1.232 326 N CA 0.043 53.154 53.050 0.102 0.000 0.920 326 N CB 0.839 39.380 38.487 0.089 0.000 1.105 326 N HN 0.421 nan 8.380 nan 0.000 0.444 327 L N 1.105 122.399 121.223 0.119 0.000 2.439 327 L HA 0.232 4.571 4.340 -0.002 0.000 0.270 327 L C 0.445 177.380 176.870 0.109 0.000 0.972 327 L CA -0.802 54.120 54.840 0.136 0.000 0.836 327 L CB 1.830 44.007 42.059 0.195 0.000 1.255 327 L HN 0.524 nan 8.230 nan 0.000 0.404 328 S N 1.622 117.380 115.700 0.096 0.000 2.584 328 S HA 0.102 4.571 4.470 -0.002 0.000 0.270 328 S C 0.886 175.535 174.600 0.081 0.000 1.346 328 S CA -0.525 57.720 58.200 0.075 0.000 1.018 328 S CB 1.156 64.394 63.200 0.064 0.000 0.899 328 S HN 0.621 nan 8.310 nan 0.000 0.542 329 Q N 1.216 121.053 119.800 0.062 0.000 2.181 329 Q HA -0.138 4.200 4.340 -0.002 0.000 0.205 329 Q C 1.521 177.562 176.000 0.070 0.000 0.980 329 Q CA 1.706 57.544 55.803 0.059 0.000 0.862 329 Q CB -0.702 28.062 28.738 0.043 0.000 0.905 329 Q HN 0.778 nan 8.270 nan 0.000 0.429 330 D N 0.634 121.076 120.400 0.070 0.000 2.097 330 D HA -0.118 4.521 4.640 -0.002 0.000 0.195 330 D C 1.771 178.137 176.300 0.110 0.000 0.989 330 D CA 1.484 55.530 54.000 0.077 0.000 0.827 330 D CB 0.071 40.908 40.800 0.063 0.000 0.966 330 D HN 0.247 nan 8.370 nan 0.000 0.456 331 A N 0.916 123.817 122.820 0.136 0.000 1.898 331 A HA -0.114 4.205 4.320 -0.002 0.000 0.216 331 A C 2.563 180.299 177.584 0.253 0.000 1.181 331 A CA 0.993 53.167 52.037 0.228 0.000 0.620 331 A CB -0.758 18.388 19.000 0.243 0.000 0.819 331 A HN 0.123 nan 8.150 nan 0.000 0.442 332 V N 1.007 121.021 119.914 0.167 0.000 2.490 332 V HA -0.226 3.893 4.120 -0.002 0.000 0.250 332 V C 2.169 178.303 176.094 0.066 0.000 1.061 332 V CA 2.057 64.411 62.300 0.090 0.000 1.064 332 V CB -0.803 31.062 31.823 0.070 0.000 0.670 332 V HN 0.562 nan 8.190 nan 0.000 0.461 333 N N 0.043 118.792 118.700 0.082 0.000 2.376 333 N HA -0.047 4.691 4.740 -0.002 0.000 0.177 333 N C 1.883 177.449 175.510 0.093 0.000 1.024 333 N CA 1.556 54.650 53.050 0.073 0.000 0.893 333 N CB -0.098 38.428 38.487 0.065 0.000 0.980 333 N HN 0.674 nan 8.380 nan 0.000 0.439 334 M N -0.750 118.924 119.600 0.123 0.000 2.236 334 M HA 0.033 4.512 4.480 -0.002 0.000 0.266 334 M C 1.974 178.376 176.300 0.170 0.000 1.070 334 M CA 1.262 56.653 55.300 0.151 0.000 1.137 334 M CB -0.371 32.331 32.600 0.170 0.000 1.378 334 M HN -0.168 nan 8.290 nan 0.000 0.426 335 V N 1.128 121.117 119.914 0.125 0.000 2.453 335 V HA -0.145 3.974 4.120 -0.002 0.000 0.247 335 V C 2.443 178.572 176.094 0.059 0.000 1.048 335 V CA 1.768 64.082 62.300 0.024 0.000 1.049 335 V CB -0.465 31.145 31.823 -0.355 0.000 0.672 335 V HN 0.584 nan 8.190 nan 0.000 0.457 336 R N -0.008 120.516 120.500 0.041 0.000 2.096 336 R HA -0.066 4.273 4.340 -0.002 0.000 0.235 336 R C 2.336 178.697 176.300 0.101 0.000 1.127 336 R CA 1.402 57.539 56.100 0.061 0.000 0.968 336 R CB -0.862 29.464 30.300 0.043 0.000 0.861 336 R HN 0.630 nan 8.270 nan 0.000 0.440 337 G N -0.002 108.865 108.800 0.112 0.000 2.421 337 G HA2 -0.338 3.621 3.960 -0.002 0.000 0.216 337 G HA3 -0.338 3.621 3.960 -0.002 0.000 0.216 337 G C 1.224 176.201 174.900 0.129 0.000 1.171 337 G CA 0.715 45.880 45.100 0.109 0.000 0.775 337 G HN 0.340 nan 8.290 nan 0.000 0.543 338 Y N 1.267 121.609 120.300 0.070 0.000 2.128 338 Y HA -0.121 4.428 4.550 -0.002 0.000 0.284 338 Y C 2.663 178.617 175.900 0.091 0.000 1.154 338 Y CA 1.549 59.700 58.100 0.084 0.000 1.149 338 Y CB -0.157 38.375 38.460 0.120 0.000 0.976 338 Y HN 0.185 nan 8.280 nan 0.000 0.505 339 I N -0.319 120.420 120.570 0.282 0.000 2.208 339 I HA -0.362 3.807 4.170 -0.002 0.000 0.245 339 I C 2.457 178.692 176.117 0.196 0.000 1.097 339 I CA 1.834 63.322 61.300 0.314 0.000 1.363 339 I CB -0.591 37.556 38.000 0.245 0.000 1.051 339 I HN 0.322 nan 8.210 nan 0.000 0.413 340 S N -0.337 115.431 115.700 0.114 0.000 2.436 340 S HA -0.106 4.363 4.470 -0.002 0.000 0.228 340 S C 1.508 176.110 174.600 0.003 0.000 1.014 340 S CA 0.799 59.049 58.200 0.084 0.000 0.950 340 S CB -0.275 62.969 63.200 0.073 0.000 0.784 340 S HN 0.357 nan 8.310 nan 0.000 0.504 341 D N 2.180 122.534 120.400 -0.076 0.000 2.137 341 D HA 0.050 4.689 4.640 -0.002 0.000 0.202 341 D C 1.582 177.734 176.300 -0.248 0.000 0.970 341 D CA 0.861 54.776 54.000 -0.142 0.000 0.837 341 D CB -0.316 40.383 40.800 -0.167 0.000 0.981 341 D HN 0.408 nan 8.370 nan 0.000 0.475 342 N N -0.899 117.537 118.700 -0.441 0.000 2.325 342 N HA 0.040 4.779 4.740 -0.002 0.000 0.182 342 N C 0.617 175.627 175.510 -0.833 0.000 1.088 342 N CA 0.293 52.930 53.050 -0.688 0.000 0.879 342 N CB 0.576 38.417 38.487 -1.076 0.000 0.983 342 N HN 0.169 nan 8.380 nan 0.000 0.471 343 F N -0.103 119.768 119.950 -0.132 0.000 2.577 343 F HA 0.372 4.898 4.527 -0.002 0.000 0.282 343 F C 1.247 177.057 175.800 0.016 0.000 0.957 343 F CA 0.349 58.240 58.000 -0.181 0.000 1.168 343 F CB 0.378 39.165 39.000 -0.354 0.000 0.958 343 F HN -0.071 nan 8.300 nan 0.000 0.702 344 G N 0.665 109.631 108.800 0.277 0.000 2.484 344 G HA2 -0.115 3.844 3.960 -0.002 0.000 0.685 344 G HA3 -0.115 3.844 3.960 -0.002 0.000 0.685 344 G C 0.337 175.422 174.900 0.309 0.000 1.294 344 G CA -0.273 44.997 45.100 0.284 0.000 0.879 344 G HN 0.202 nan 8.290 nan 0.000 0.646 345 K N 0.566 121.072 120.400 0.177 0.000 2.107 345 K HA -0.246 4.072 4.320 -0.002 0.000 0.211 345 K C 2.467 179.120 176.600 0.088 0.000 1.049 345 K CA 2.324 58.677 56.287 0.110 0.000 0.927 345 K CB -0.256 32.277 32.500 0.055 0.000 0.714 345 K HN 0.628 nan 8.250 nan 0.000 0.452 346 K N -1.012 119.425 120.400 0.061 0.000 2.504 346 K HA -0.135 4.184 4.320 -0.002 0.000 0.195 346 K C 0.796 177.342 176.600 -0.091 0.000 1.036 346 K CA 1.094 57.300 56.287 -0.136 0.000 0.984 346 K CB -0.033 32.248 32.500 -0.364 0.000 0.788 346 K HN 0.288 nan 8.250 nan 0.000 0.488 347 Y N 0.681 121.115 120.300 0.222 0.000 2.458 347 Y HA 0.233 4.782 4.550 -0.001 0.000 0.256 347 Y C 0.273 176.253 175.900 0.133 0.000 1.159 347 Y CA -0.747 57.488 58.100 0.226 0.000 1.261 347 Y CB 0.613 39.168 38.460 0.158 0.000 1.119 347 Y HN -0.024 nan 8.280 nan 0.000 0.524 348 L N 2.727 124.077 121.223 0.211 0.000 2.265 348 L HA 0.496 4.835 4.340 -0.002 0.000 0.289 348 L C -2.667 174.248 176.870 0.074 0.000 1.033 348 L CA -2.493 52.426 54.840 0.132 0.000 0.814 348 L CB 0.599 42.728 42.059 0.116 0.000 1.203 348 L HN -0.182 nan 8.230 nan 0.000 0.423 349 P HA 0.103 nan 4.420 nan 0.000 0.271 349 P C 0.480 177.787 177.300 0.012 0.000 1.216 349 P CA -0.212 62.903 63.100 0.026 0.000 0.776 349 P CB 0.715 32.424 31.700 0.015 0.000 0.881 350 E N 1.550 121.750 120.200 -0.000 0.000 2.086 350 E HA -0.184 4.165 4.350 -0.002 0.000 0.205 350 E C -0.250 176.348 176.600 -0.004 0.000 1.027 350 E CA 1.422 57.819 56.400 -0.004 0.000 0.830 350 E CB 0.072 29.764 29.700 -0.012 0.000 0.751 350 E HN 0.408 nan 8.360 nan 0.000 0.456 351 S N 0.476 116.169 115.700 -0.012 0.000 2.568 351 S HA 0.457 4.926 4.470 -0.002 0.000 0.293 351 S C -2.556 172.030 174.600 -0.024 0.000 1.089 351 S CA -1.335 56.856 58.200 -0.016 0.000 0.945 351 S CB 1.938 65.124 63.200 -0.023 0.000 1.077 351 S HN 0.065 nan 8.310 nan 0.000 0.485 352 P HA 0.142 nan 4.420 nan 0.000 0.268 352 P C -0.797 176.461 177.300 -0.071 0.000 1.208 352 P CA -0.256 62.826 63.100 -0.030 0.000 0.777 352 P CB 0.325 32.018 31.700 -0.012 0.000 0.875 353 N N 2.481 121.124 118.700 -0.095 0.000 2.422 353 N HA 0.085 4.824 4.740 -0.002 0.000 0.264 353 N C -0.204 175.140 175.510 -0.278 0.000 1.063 353 N CA 0.064 52.968 53.050 -0.243 0.000 0.959 353 N CB 0.351 38.667 38.487 -0.285 0.000 1.087 353 N HN 0.343 nan 8.380 nan 0.000 0.483 354 Q N 2.890 122.493 119.800 -0.329 0.000 2.400 354 Q HA 0.245 4.584 4.340 -0.002 0.000 0.255 354 Q C -1.220 174.603 176.000 -0.295 0.000 1.008 354 Q CA -0.517 55.166 55.803 -0.200 0.000 0.841 354 Q CB 0.419 29.092 28.738 -0.108 0.000 1.220 354 Q HN 0.444 nan 8.270 nan 0.000 0.474 355 Y N 0.878 121.163 120.300 -0.024 0.000 2.320 355 Y HA 0.669 5.219 4.550 -0.001 0.000 0.334 355 Y C 0.462 176.355 175.900 -0.011 0.000 1.055 355 Y CA -0.411 57.672 58.100 -0.028 0.000 1.143 355 Y CB 1.680 40.116 38.460 -0.040 0.000 1.193 355 Y HN 0.607 nan 8.280 nan 0.000 0.477 365 H N 0.155 119.237 119.070 0.019 0.000 2.615 365 H HA 0.756 5.311 4.556 -0.002 0.000 0.346 365 H C -0.070 175.281 175.328 0.039 0.000 1.200 365 H CA -0.304 55.762 56.048 0.030 0.000 1.264 365 H CB 0.931 30.713 29.762 0.034 0.000 1.699 365 H HN 0.363 nan 8.280 nan 0.000 0.567 366 E N -0.076 120.234 120.200 0.183 0.000 2.299 366 E HA 0.637 4.985 4.350 -0.002 0.000 0.260 366 E C -0.564 176.094 176.600 0.098 0.000 0.944 366 E CA -1.223 55.247 56.400 0.116 0.000 0.815 366 E CB 2.431 32.184 29.700 0.087 0.000 1.252 366 E HN 0.657 nan 8.360 nan 0.000 0.418 367 A N 1.025 123.884 122.820 0.066 0.000 2.260 367 A HA 0.403 4.722 4.320 -0.002 0.000 0.278 367 A C 0.031 177.634 177.584 0.031 0.000 1.269 367 A CA -0.245 51.819 52.037 0.044 0.000 0.824 367 A CB 0.109 19.124 19.000 0.026 0.000 1.238 367 A HN 0.511 nan 8.150 nan 0.000 0.507 368 I N 0.637 121.231 120.570 0.040 0.000 2.315 368 I HA 0.442 4.611 4.170 -0.002 0.000 0.291 368 I C 0.451 176.561 176.117 -0.012 0.000 1.006 368 I CA -0.057 61.267 61.300 0.041 0.000 1.265 368 I CB 0.443 38.494 38.000 0.086 0.000 1.387 368 I HN 0.830 nan 8.210 nan 0.000 0.475 369 R N 5.472 125.906 120.500 -0.111 0.000 2.752 369 R HA 0.658 4.997 4.340 -0.002 0.000 0.271 369 R C -3.247 172.873 176.300 -0.300 0.000 1.026 369 R CA -1.929 53.953 56.100 -0.365 0.000 0.901 369 R CB 0.851 30.671 30.300 -0.800 0.000 1.243 369 R HN 0.075 nan 8.270 nan 0.000 0.463 370 P HA 0.155 nan 4.420 nan 0.000 0.272 370 P C -0.159 177.119 177.300 -0.036 0.000 1.223 370 P CA -0.238 62.819 63.100 -0.072 0.000 0.784 370 P CB 1.033 32.747 31.700 0.023 0.000 0.923 371 S N -0.454 115.343 115.700 0.161 0.000 2.395 371 S HA -0.044 4.425 4.470 -0.002 0.000 0.225 371 S C 0.541 175.213 174.600 0.121 0.000 1.027 371 S CA 1.200 59.473 58.200 0.122 0.000 0.965 371 S CB -0.250 63.048 63.200 0.163 0.000 0.812 371 S HN 0.585 nan 8.310 nan 0.000 0.482 372 D N 0.761 121.278 120.400 0.196 0.000 2.575 372 D HA 0.213 4.852 4.640 -0.002 0.000 0.250 372 D C 0.901 177.366 176.300 0.276 0.000 1.279 372 D CA -0.327 53.793 54.000 0.200 0.000 0.925 372 D CB 1.787 42.698 40.800 0.184 0.000 1.261 372 D HN 0.045 nan 8.370 nan 0.000 0.567 373 V N 2.079 122.158 119.914 0.275 0.000 2.828 373 V HA -0.097 4.021 4.120 -0.002 0.000 0.260 373 V C 1.322 177.622 176.094 0.344 0.000 1.101 373 V CA 1.030 63.534 62.300 0.339 0.000 1.123 373 V CB -0.495 31.436 31.823 0.181 0.000 0.704 373 V HN 0.462 nan 8.190 nan 0.000 0.493 374 N N 0.548 119.414 118.700 0.277 0.000 2.461 374 N HA 0.115 4.854 4.740 -0.002 0.000 0.188 374 N C 0.259 175.875 175.510 0.177 0.000 1.134 374 N CA 0.349 53.556 53.050 0.261 0.000 0.878 374 N CB 0.776 39.410 38.487 0.246 0.000 0.972 374 N HN 0.453 nan 8.380 nan 0.000 0.456 375 V N 2.908 122.926 119.914 0.174 0.000 2.364 375 V HA 0.239 4.358 4.120 -0.002 0.000 0.272 375 V C 0.441 176.530 176.094 -0.008 0.000 1.036 375 V CA -0.395 61.945 62.300 0.067 0.000 0.880 375 V CB 1.348 33.209 31.823 0.065 0.000 0.991 375 V HN 0.057 nan 8.190 nan 0.000 0.460 376 M N 2.986 122.507 119.600 -0.132 0.000 2.291 376 M HA 0.394 4.873 4.480 -0.002 0.000 0.324 376 M C 1.510 177.676 176.300 -0.224 0.000 1.148 376 M CA -0.264 54.881 55.300 -0.259 0.000 1.104 376 M CB 0.832 33.278 32.600 -0.257 0.000 1.483 376 M HN 0.666 nan 8.290 nan 0.000 0.467 377 A N 1.425 124.161 122.820 -0.141 0.000 1.978 377 A HA -0.160 4.159 4.320 -0.002 0.000 0.220 377 A C 1.667 179.149 177.584 -0.169 0.000 1.170 377 A CA 1.813 53.808 52.037 -0.070 0.000 0.636 377 A CB -0.564 18.480 19.000 0.073 0.000 0.810 377 A HN 0.885 nan 8.150 nan 0.000 0.448 378 E N -0.213 119.898 120.200 -0.148 0.000 2.481 378 E HA 0.060 4.409 4.350 -0.002 0.000 0.195 378 E C 1.471 177.991 176.600 -0.133 0.000 1.047 378 E CA 0.682 57.011 56.400 -0.119 0.000 0.867 378 E CB 0.143 29.791 29.700 -0.087 0.000 0.858 378 E HN 0.471 nan 8.360 nan 0.000 0.513 379 S N 0.199 115.792 115.700 -0.178 0.000 2.556 379 S HA 0.183 4.652 4.470 -0.002 0.000 0.216 379 S C 0.484 174.955 174.600 -0.215 0.000 0.970 379 S CA -0.242 57.865 58.200 -0.156 0.000 0.912 379 S CB 0.162 63.285 63.200 -0.127 0.000 0.790 379 S HN 0.196 nan 8.310 nan 0.000 0.504 380 L N 4.202 125.230 121.223 -0.325 0.000 2.565 380 L HA 0.087 4.426 4.340 -0.002 0.000 0.275 380 L C 0.709 177.462 176.870 -0.194 0.000 1.137 380 L CA -0.018 54.559 54.840 -0.438 0.000 0.915 380 L CB 0.036 41.747 42.059 -0.580 0.000 1.232 380 L HN 0.228 nan 8.230 nan 0.000 0.473 381 K N 3.330 123.683 120.400 -0.079 0.000 2.276 381 K HA 0.171 4.489 4.320 -0.002 0.000 0.283 381 K C 0.325 176.956 176.600 0.052 0.000 1.044 381 K CA -0.221 56.067 56.287 0.003 0.000 0.944 381 K CB 1.055 33.575 32.500 0.034 0.000 1.012 381 K HN 0.657 nan 8.250 nan 0.000 0.472 382 D N 1.194 121.608 120.400 0.025 0.000 3.077 382 D HA -0.178 4.461 4.640 -0.002 0.000 0.212 382 D C -0.799 175.525 176.300 0.040 0.000 1.125 382 D CA 1.197 55.217 54.000 0.034 0.000 0.970 382 D CB -1.213 39.614 40.800 0.045 0.000 1.110 382 D HN 0.540 nan 8.370 nan 0.000 0.419 383 M N 0.657 120.269 119.600 0.019 0.000 2.436 383 M HA 0.385 4.864 4.480 -0.002 0.000 0.331 383 M C 0.664 176.962 176.300 -0.002 0.000 1.135 383 M CA -0.585 54.725 55.300 0.017 0.000 0.987 383 M CB 1.937 34.531 32.600 -0.010 0.000 1.687 383 M HN 0.193 nan 8.290 nan 0.000 0.445 384 E N 1.944 122.149 120.200 0.009 0.000 2.254 384 E HA 0.547 4.896 4.350 -0.002 0.000 0.261 384 E C 0.522 177.133 176.600 0.018 0.000 1.051 384 E CA -0.179 56.224 56.400 0.006 0.000 0.902 384 E CB 0.676 30.378 29.700 0.002 0.000 1.168 384 E HN 0.674 nan 8.360 nan 0.000 0.423 385 A N 2.379 125.212 122.820 0.021 0.000 1.865 385 A HA -0.362 3.957 4.320 -0.002 0.000 0.244 385 A C 1.554 179.192 177.584 0.090 0.000 1.984 385 A CA 2.821 54.885 52.037 0.044 0.000 0.785 385 A CB -1.247 17.778 19.000 0.042 0.000 0.849 385 A HN 0.763 nan 8.150 nan 0.000 0.501 386 D N -0.657 119.799 120.400 0.094 0.000 2.178 386 D HA 0.088 4.727 4.640 -0.002 0.000 0.202 386 D C 2.159 178.584 176.300 0.210 0.000 0.974 386 D CA 1.374 55.493 54.000 0.197 0.000 0.841 386 D CB -0.552 40.228 40.800 -0.032 0.000 0.953 386 D HN 0.551 nan 8.370 nan 0.000 0.478 387 A N 0.746 123.628 122.820 0.103 0.000 1.969 387 A HA -0.199 4.120 4.320 -0.002 0.000 0.218 387 A C 2.115 179.785 177.584 0.144 0.000 1.169 387 A CA 1.156 53.264 52.037 0.119 0.000 0.635 387 A CB -0.441 18.603 19.000 0.073 0.000 0.810 387 A HN 0.186 nan 8.150 nan 0.000 0.445 388 Q N -0.341 119.521 119.800 0.104 0.000 2.083 388 Q HA -0.131 4.208 4.340 -0.002 0.000 0.198 388 Q C 1.910 178.002 176.000 0.154 0.000 0.969 388 Q CA 1.545 57.400 55.803 0.086 0.000 0.838 388 Q CB -0.145 28.608 28.738 0.024 0.000 0.900 388 Q HN 0.664 nan 8.270 nan 0.000 0.436 389 K N 0.299 120.797 120.400 0.162 0.000 2.211 389 K HA -0.141 4.178 4.320 -0.002 0.000 0.203 389 K C 1.915 178.605 176.600 0.150 0.000 1.050 389 K CA 0.718 57.090 56.287 0.142 0.000 0.945 389 K CB -0.044 32.539 32.500 0.138 0.000 0.732 389 K HN 0.065 nan 8.250 nan 0.000 0.451 390 L N 0.004 121.361 121.223 0.224 0.000 2.109 390 L HA -0.113 4.226 4.340 -0.002 0.000 0.207 390 L C 2.172 179.162 176.870 0.199 0.000 1.086 390 L CA 1.371 56.330 54.840 0.199 0.000 0.760 390 L CB -0.400 41.813 42.059 0.257 0.000 0.910 390 L HN 0.130 nan 8.230 nan 0.000 0.437 391 Y N 0.007 120.376 120.300 0.114 0.000 2.181 391 Y HA -0.291 4.258 4.550 -0.002 0.000 0.288 391 Y C 2.734 178.735 175.900 0.168 0.000 1.146 391 Y CA 2.204 60.376 58.100 0.119 0.000 1.164 391 Y CB -0.209 38.275 38.460 0.039 0.000 0.982 391 Y HN 0.400 nan 8.280 nan 0.000 0.515 392 Q N -0.158 119.765 119.800 0.204 0.000 2.061 392 Q HA -0.251 4.088 4.340 -0.002 0.000 0.204 392 Q C 2.281 178.395 176.000 0.191 0.000 0.984 392 Q CA 2.048 57.951 55.803 0.166 0.000 0.846 392 Q CB -0.426 28.393 28.738 0.134 0.000 0.902 392 Q HN 0.578 nan 8.270 nan 0.000 0.421 393 L N 0.601 121.921 121.223 0.161 0.000 2.042 393 L HA -0.179 4.160 4.340 -0.002 0.000 0.210 393 L C 2.056 179.105 176.870 0.298 0.000 1.076 393 L CA 1.658 56.617 54.840 0.198 0.000 0.749 393 L CB -0.283 41.851 42.059 0.125 0.000 0.893 393 L HN 0.336 nan 8.230 nan 0.000 0.432 394 I N -2.299 118.408 120.570 0.228 0.000 2.353 394 I HA -0.266 3.903 4.170 -0.002 0.000 0.248 394 I C 2.218 178.387 176.117 0.086 0.000 1.119 394 I CA 1.332 62.769 61.300 0.229 0.000 1.417 394 I CB -0.460 37.602 38.000 0.103 0.000 1.078 394 I HN 0.480 nan 8.210 nan 0.000 0.421 395 W N 2.277 123.454 121.300 -0.205 0.000 2.354 395 W HA -0.206 4.453 4.660 -0.001 0.000 0.315 395 W C 2.726 179.244 176.519 -0.002 0.000 1.206 395 W CA 1.459 58.696 57.345 -0.179 0.000 1.290 395 W CB -0.229 29.054 29.460 -0.295 0.000 1.152 395 W HN -0.138 nan 8.180 nan 0.000 0.489 396 R N -0.123 120.529 120.500 0.253 0.000 2.103 396 R HA -0.268 4.071 4.340 -0.002 0.000 0.242 396 R C 2.259 178.511 176.300 -0.080 0.000 1.142 396 R CA 2.266 58.425 56.100 0.098 0.000 0.960 396 R CB -0.819 29.620 30.300 0.231 0.000 0.858 396 R HN 0.199 nan 8.270 nan 0.000 0.439 397 Q N -0.317 119.430 119.800 -0.089 0.000 2.050 397 Q HA -0.180 4.158 4.340 -0.002 0.000 0.202 397 Q C 1.725 177.560 176.000 -0.274 0.000 0.980 397 Q CA 1.778 57.406 55.803 -0.293 0.000 0.840 397 Q CB -0.415 27.901 28.738 -0.703 0.000 0.898 397 Q HN 0.330 nan 8.270 nan 0.000 0.424 398 F N -0.394 119.333 119.950 -0.372 0.000 2.095 398 F HA -0.196 4.330 4.527 -0.002 0.000 0.298 398 F C 1.853 177.443 175.800 -0.349 0.000 1.104 398 F CA 1.575 59.368 58.000 -0.346 0.000 1.232 398 F CB -0.645 38.162 39.000 -0.322 0.000 0.987 398 F HN -0.011 nan 8.300 nan 0.000 0.475 399 V N 0.562 120.114 119.914 -0.603 0.000 2.307 399 V HA -0.261 3.858 4.120 -0.002 0.000 0.245 399 V C 2.789 178.652 176.094 -0.385 0.000 1.045 399 V CA 1.729 63.636 62.300 -0.654 0.000 1.024 399 V CB -1.649 29.720 31.823 -0.757 0.000 0.651 399 V HN 0.491 nan 8.190 nan 0.000 0.449 400 A N 0.295 122.956 122.820 -0.265 0.000 1.908 400 A HA -0.306 4.013 4.320 -0.002 0.000 0.218 400 A C 2.364 179.848 177.584 -0.166 0.000 1.181 400 A CA 2.123 54.098 52.037 -0.102 0.000 0.627 400 A CB -1.231 17.788 19.000 0.032 0.000 0.818 400 A HN 0.831 nan 8.150 nan 0.000 0.445 401 C N -1.757 117.383 119.300 -0.266 0.000 2.460 401 C HA 0.062 4.521 4.460 -0.002 0.000 0.291 401 C C 1.588 176.550 174.990 -0.046 0.000 1.493 401 C CA 0.947 59.841 59.018 -0.206 0.000 1.748 401 C CB -1.063 26.462 27.740 -0.358 0.000 1.656 401 C HN 0.537 nan 8.230 nan 0.000 0.576 402 Q N -0.139 119.580 119.800 -0.134 0.000 2.171 402 Q HA 0.436 4.775 4.340 -0.002 0.000 0.218 402 Q C 0.193 176.177 176.000 -0.027 0.000 0.822 402 Q CA 0.228 55.980 55.803 -0.085 0.000 0.987 402 Q CB 0.437 29.066 28.738 -0.183 0.000 1.144 402 Q HN 0.741 nan 8.270 nan 0.000 0.494 403 M N 0.461 120.063 119.600 0.003 0.000 2.471 403 M HA 0.252 4.731 4.480 -0.002 0.000 0.309 403 M C 0.611 176.995 176.300 0.140 0.000 1.186 403 M CA -0.415 54.939 55.300 0.091 0.000 1.008 403 M CB 1.363 34.018 32.600 0.093 0.000 1.551 403 M HN -0.065 nan 8.290 nan 0.000 0.477 404 T N -1.033 113.640 114.554 0.198 0.000 2.813 404 T HA 0.394 4.743 4.350 -0.002 0.000 0.297 404 T C -2.589 172.281 174.700 0.283 0.000 1.036 404 T CA -1.488 60.734 62.100 0.203 0.000 1.044 404 T CB 0.009 69.008 68.868 0.218 0.000 0.993 404 T HN 0.271 nan 8.240 nan 0.000 0.535 405 P HA 0.411 nan 4.420 nan 0.000 0.272 405 P C -0.993 176.485 177.300 0.297 0.000 1.230 405 P CA -0.456 62.841 63.100 0.328 0.000 0.788 405 P CB 0.287 32.112 31.700 0.208 0.000 0.949 406 A N 2.188 125.170 122.820 0.271 0.000 2.301 406 A HA 0.436 4.755 4.320 -0.002 0.000 0.312 406 A C -0.288 177.344 177.584 0.081 0.000 1.182 406 A CA -0.417 51.626 52.037 0.009 0.000 0.826 406 A CB 0.182 19.088 19.000 -0.156 0.000 1.134 406 A HN 0.411 nan 8.150 nan 0.000 0.501 407 K N 1.415 121.797 120.400 -0.030 0.000 2.206 407 K HA 0.587 4.906 4.320 -0.002 0.000 0.264 407 K C -1.657 174.850 176.600 -0.154 0.000 0.967 407 K CA -0.114 56.190 56.287 0.028 0.000 0.844 407 K CB 1.428 33.977 32.500 0.081 0.000 1.099 407 K HN 0.668 nan 8.250 nan 0.000 0.441 408 Y N -0.029 120.301 120.300 0.049 0.000 2.576 408 Y HA 0.280 4.828 4.550 -0.002 0.000 0.346 408 Y C -0.418 175.500 175.900 0.029 0.000 1.018 408 Y CA -1.129 56.991 58.100 0.033 0.000 1.050 408 Y CB 1.728 40.203 38.460 0.026 0.000 1.280 408 Y HN 0.453 nan 8.280 nan 0.000 0.474 409 D N 0.968 121.486 120.400 0.197 0.000 2.414 409 D HA 0.353 4.991 4.640 -0.002 0.000 0.232 409 D C -0.937 175.427 176.300 0.106 0.000 1.070 409 D CA -0.099 53.970 54.000 0.115 0.000 0.839 409 D CB 1.648 42.493 40.800 0.075 0.000 1.079 409 D HN 0.365 nan 8.370 nan 0.000 0.521 410 S N 0.901 116.649 115.700 0.080 0.000 2.578 410 S HA 0.702 5.171 4.470 -0.002 0.000 0.283 410 S C -0.036 174.588 174.600 0.039 0.000 1.195 410 S CA -0.438 57.792 58.200 0.051 0.000 1.050 410 S CB 1.502 64.721 63.200 0.032 0.000 1.012 410 S HN 0.315 nan 8.310 nan 0.000 0.511 411 T N 1.961 116.534 114.554 0.031 0.000 2.933 411 T HA 0.577 4.926 4.350 -0.002 0.000 0.305 411 T C -1.007 173.707 174.700 0.024 0.000 1.092 411 T CA -0.594 61.522 62.100 0.027 0.000 1.008 411 T CB 1.828 70.713 68.868 0.029 0.000 1.102 411 T HN 0.454 nan 8.240 nan 0.000 0.469 412 T N 3.062 117.629 114.554 0.023 0.000 2.937 412 T HA 0.525 4.874 4.350 -0.002 0.000 0.297 412 T C -0.727 173.986 174.700 0.023 0.000 0.991 412 T CA -0.556 61.558 62.100 0.023 0.000 0.990 412 T CB 0.579 69.461 68.868 0.022 0.000 0.991 412 T HN 0.355 nan 8.240 nan 0.000 0.440 413 L N 3.225 124.465 121.223 0.027 0.000 2.307 413 L HA 0.580 4.919 4.340 -0.002 0.000 0.284 413 L C 0.135 177.023 176.870 0.031 0.000 1.023 413 L CA -0.704 54.153 54.840 0.028 0.000 0.810 413 L CB 1.617 43.695 42.059 0.031 0.000 1.231 413 L HN 0.578 nan 8.230 nan 0.000 0.423 414 T N 2.549 117.118 114.554 0.024 0.000 2.770 414 T HA 0.533 4.881 4.350 -0.002 0.000 0.283 414 T C -0.203 174.512 174.700 0.025 0.000 0.988 414 T CA -0.446 61.666 62.100 0.020 0.000 0.957 414 T CB 1.969 70.837 68.868 -0.001 0.000 0.930 414 T HN 0.150 nan 8.240 nan 0.000 0.443 415 V N 2.281 122.218 119.914 0.038 0.000 2.581 415 V HA 0.827 4.946 4.120 -0.002 0.000 0.303 415 V C 0.622 176.727 176.094 0.017 0.000 1.041 415 V CA -0.748 61.581 62.300 0.048 0.000 0.907 415 V CB 2.103 33.988 31.823 0.104 0.000 0.994 415 V HN 1.040 nan 8.190 nan 0.000 0.442 416 G N 2.094 110.890 108.800 -0.007 0.000 2.415 416 G HA2 0.705 4.664 3.960 -0.002 0.000 0.327 416 G HA3 0.705 4.664 3.960 -0.002 0.000 0.327 416 G C -0.705 174.113 174.900 -0.137 0.000 1.182 416 G CA -0.311 44.758 45.100 -0.050 0.000 0.924 416 G HN 1.191 nan 8.290 nan 0.000 0.470 417 A N 1.787 124.495 122.820 -0.186 0.000 2.599 417 A HA 0.768 5.087 4.320 -0.002 0.000 0.281 417 A C 0.817 178.322 177.584 -0.132 0.000 1.137 417 A CA 0.556 52.371 52.037 -0.370 0.000 0.767 417 A CB 0.357 18.824 19.000 -0.889 0.000 1.266 417 A HN 2.535 nan 8.150 nan 0.000 0.420 418 G N 1.999 110.744 108.800 -0.092 0.000 2.622 418 G HA2 -0.325 3.634 3.960 -0.002 0.000 0.307 418 G HA3 -0.325 3.634 3.960 -0.002 0.000 0.307 418 G C 0.432 175.314 174.900 -0.029 0.000 1.226 418 G CA 0.802 45.889 45.100 -0.022 0.000 0.997 418 G HN 0.656 nan 8.290 nan 0.000 0.551 419 D N 0.903 121.273 120.400 -0.049 0.000 2.328 419 D HA 0.301 4.940 4.640 -0.002 0.000 0.226 419 D C 0.613 176.692 176.300 -0.368 0.000 1.066 419 D CA 0.435 54.306 54.000 -0.214 0.000 0.861 419 D CB -0.036 40.583 40.800 -0.300 0.000 0.912 419 D HN 0.160 nan 8.370 nan 0.000 0.521 420 F N 0.183 120.052 119.950 -0.134 0.000 2.457 420 F HA 0.476 5.002 4.527 -0.002 0.000 0.330 420 F C 0.790 176.518 175.800 -0.121 0.000 1.069 420 F CA -1.069 56.844 58.000 -0.145 0.000 1.009 420 F CB 1.203 40.066 39.000 -0.228 0.000 1.276 420 F HN -0.436 nan 8.300 nan 0.000 0.492 421 R N 1.115 121.696 120.500 0.135 0.000 2.574 421 R HA 0.746 5.085 4.340 -0.002 0.000 0.288 421 R C -2.230 174.133 176.300 0.106 0.000 1.004 421 R CA -0.475 55.662 56.100 0.063 0.000 0.895 421 R CB 1.118 31.410 30.300 -0.013 0.000 1.191 421 R HN 0.577 nan 8.270 nan 0.000 0.444 422 L N 2.320 123.588 121.223 0.076 0.000 2.323 422 L HA 0.654 4.993 4.340 -0.002 0.000 0.265 422 L C -0.416 176.506 176.870 0.086 0.000 1.012 422 L CA -0.703 54.194 54.840 0.094 0.000 0.820 422 L CB 2.047 44.165 42.059 0.098 0.000 1.334 422 L HN 0.528 nan 8.230 nan 0.000 0.427 423 K N 0.565 121.020 120.400 0.091 0.000 2.435 423 K HA 0.949 5.268 4.320 -0.002 0.000 0.251 423 K C -1.505 175.134 176.600 0.064 0.000 0.954 423 K CA -0.987 55.345 56.287 0.074 0.000 0.820 423 K CB 2.710 35.260 32.500 0.082 0.000 1.292 423 K HN 0.704 nan 8.250 nan 0.000 0.436 424 A N 2.312 125.163 122.820 0.051 0.000 2.459 424 A HA 0.623 4.942 4.320 -0.002 0.000 0.296 424 A C -1.239 176.367 177.584 0.036 0.000 1.039 424 A CA -0.768 51.295 52.037 0.043 0.000 0.698 424 A CB 1.338 20.362 19.000 0.039 0.000 1.261 424 A HN 0.707 nan 8.150 nan 0.000 0.405 425 R N 0.520 121.039 120.500 0.031 0.000 2.740 425 R HA 0.767 5.106 4.340 -0.002 0.000 0.282 425 R C 0.010 176.323 176.300 0.022 0.000 0.969 425 R CA -0.463 55.652 56.100 0.025 0.000 0.918 425 R CB 2.640 32.953 30.300 0.021 0.000 1.175 425 R HN 1.020 nan 8.270 nan 0.000 0.464 426 G N 0.623 109.436 108.800 0.021 0.000 2.708 426 G HA2 0.676 4.635 3.960 -0.002 0.000 0.289 426 G HA3 0.676 4.635 3.960 -0.002 0.000 0.289 426 G C -1.627 173.289 174.900 0.027 0.000 1.416 426 G CA -0.553 44.561 45.100 0.024 0.000 0.829 426 G HN 0.437 nan 8.290 nan 0.000 0.480 427 R N -0.710 119.814 120.500 0.041 0.000 2.604 427 R HA 0.553 4.892 4.340 -0.002 0.000 0.261 427 R C -2.175 174.192 176.300 0.112 0.000 1.080 427 R CA -0.674 55.468 56.100 0.069 0.000 0.917 427 R CB 1.797 32.112 30.300 0.025 0.000 1.252 427 R HN 0.383 nan 8.270 nan 0.000 0.456 428 I N 3.433 124.094 120.570 0.153 0.000 2.499 428 I HA 0.280 4.449 4.170 -0.002 0.000 0.288 428 I C -0.824 175.379 176.117 0.144 0.000 1.048 428 I CA -0.633 60.745 61.300 0.129 0.000 1.062 428 I CB 1.868 39.911 38.000 0.071 0.000 1.238 428 I HN 0.514 nan 8.210 nan 0.000 0.426 429 L N 6.993 128.258 121.223 0.070 0.000 2.410 429 L HA 0.345 4.684 4.340 -0.002 0.000 0.273 429 L C 1.083 177.875 176.870 -0.130 0.000 1.152 429 L CA 0.750 55.484 54.840 -0.176 0.000 0.855 429 L CB 0.079 42.003 42.059 -0.225 0.000 1.129 429 L HN 0.552 nan 8.230 nan 0.000 0.463 430 R N 4.008 124.410 120.500 -0.164 0.000 2.142 430 R HA 0.237 4.576 4.340 -0.002 0.000 0.204 430 R C -0.653 175.663 176.300 0.027 0.000 1.059 430 R CA 0.515 56.589 56.100 -0.044 0.000 1.055 430 R CB 0.144 30.439 30.300 -0.009 0.000 0.976 430 R HN 0.565 nan 8.270 nan 0.000 0.483 431 F N 2.178 121.987 119.950 -0.235 0.000 2.617 431 F HA 0.172 4.698 4.527 -0.001 0.000 0.325 431 F C -0.072 175.572 175.800 -0.261 0.000 1.179 431 F CA -1.840 56.033 58.000 -0.212 0.000 0.965 431 F CB 1.205 40.087 39.000 -0.198 0.000 1.232 431 F HN -0.024 nan 8.300 nan 0.000 0.461 432 D N 3.113 123.125 120.400 -0.646 0.000 2.218 432 D HA 0.112 4.751 4.640 -0.002 0.000 0.204 432 D C 1.624 177.451 176.300 -0.788 0.000 0.976 432 D CA 1.309 54.931 54.000 -0.630 0.000 0.853 432 D CB -0.524 40.036 40.800 -0.400 0.000 0.939 432 D HN 0.919 nan 8.370 nan 0.000 0.481 433 G N 1.208 109.215 108.800 -1.321 0.000 2.652 433 G HA2 -0.408 3.551 3.960 -0.002 0.000 0.318 433 G HA3 -0.408 3.551 3.960 -0.002 0.000 0.318 433 G C 1.085 175.835 174.900 -0.250 0.000 1.295 433 G CA 1.269 45.899 45.100 -0.783 0.000 0.999 433 G HN 0.512 nan 8.290 nan 0.000 0.548 434 W N 0.915 122.133 121.300 -0.137 0.000 2.364 434 W HA -0.105 4.553 4.660 -0.002 0.000 0.281 434 W C 2.137 178.551 176.519 -0.175 0.000 1.219 434 W CA 3.009 60.269 57.345 -0.142 0.000 1.220 434 W CB -1.833 27.570 29.460 -0.094 0.000 1.127 434 W HN 0.968 nan 8.180 nan 0.000 0.556 435 T N -1.227 112.667 114.554 -1.099 0.000 3.155 435 T HA -0.102 4.247 4.350 -0.002 0.000 0.264 435 T C 1.657 176.070 174.700 -0.477 0.000 1.160 435 T CA 0.946 62.461 62.100 -0.975 0.000 1.075 435 T CB -0.257 68.033 68.868 -0.963 0.000 0.921 435 T HN -0.111 nan 8.240 nan 0.000 0.533 436 K N 1.745 121.894 120.400 -0.419 0.000 2.097 436 K HA -0.021 4.298 4.320 -0.002 0.000 0.206 436 K C 2.080 178.535 176.600 -0.242 0.000 1.049 436 K CA 1.358 57.435 56.287 -0.350 0.000 0.933 436 K CB -0.716 31.450 32.500 -0.558 0.000 0.717 436 K HN 0.592 nan 8.250 nan 0.000 0.442 437 V N -0.844 118.924 119.914 -0.244 0.000 3.620 437 V HA 0.176 4.295 4.120 -0.002 0.000 0.286 437 V C 0.639 176.773 176.094 0.066 0.000 1.288 437 V CA -0.151 62.143 62.300 -0.011 0.000 1.178 437 V CB -0.356 31.482 31.823 0.025 0.000 0.986 437 V HN -0.065 nan 8.190 nan 0.000 0.431 438 M N 0.756 120.347 119.600 -0.015 0.000 2.598 438 M HA 0.599 5.078 4.480 -0.002 0.000 0.317 438 M C -2.584 173.717 176.300 0.001 0.000 1.201 438 M CA -2.364 52.945 55.300 0.015 0.000 0.971 438 M CB 0.609 33.191 32.600 -0.029 0.000 1.657 438 M HN -0.040 nan 8.290 nan 0.000 0.470 439 P HA 0.107 nan 4.420 nan 0.000 0.264 439 P C -0.724 176.569 177.300 -0.012 0.000 1.183 439 P CA 0.037 63.146 63.100 0.014 0.000 0.763 439 P CB 0.238 31.951 31.700 0.021 0.000 0.807 440 A N 3.922 126.736 122.820 -0.010 0.000 2.540 440 A HA 0.083 4.402 4.320 -0.002 0.000 0.239 440 A C 0.091 177.664 177.584 -0.019 0.000 1.061 440 A CA -0.161 51.862 52.037 -0.022 0.000 0.758 440 A CB -0.551 18.443 19.000 -0.011 0.000 0.991 440 A HN 0.487 nan 8.150 nan 0.000 0.502 441 L N 3.183 124.389 121.223 -0.027 0.000 2.593 441 L HA -0.011 4.328 4.340 -0.002 0.000 0.287 441 L C 1.717 178.584 176.870 -0.005 0.000 1.243 441 L CA 0.606 55.437 54.840 -0.016 0.000 0.890 441 L CB -0.216 41.833 42.059 -0.016 0.000 1.134 441 L HN 0.945 nan 8.230 nan 0.000 0.502 447 D N 5.078 125.493 120.400 0.024 0.000 4.969 447 D HA -0.161 4.478 4.640 -0.002 0.000 0.168 447 D C 0.768 177.083 176.300 0.026 0.000 1.078 447 D CA 1.818 55.831 54.000 0.023 0.000 0.693 447 D CB 0.241 41.053 40.800 0.020 0.000 1.245 447 D HN 0.674 nan 8.370 nan 0.000 0.682 448 R N 1.379 121.894 120.500 0.026 0.000 4.536 448 R HA 0.183 4.522 4.340 -0.002 0.000 0.171 448 R C -0.214 176.102 176.300 0.027 0.000 0.839 448 R CA -0.543 55.574 56.100 0.029 0.000 0.552 448 R CB -0.078 30.245 30.300 0.040 0.000 1.865 448 R HN 0.480 nan 8.270 nan 0.000 0.346 449 I N 0.917 121.505 120.570 0.030 0.000 6.313 449 I HA -0.199 3.970 4.170 -0.002 0.000 0.126 449 I C -1.287 174.843 176.117 0.022 0.000 1.413 449 I CA 0.443 61.759 61.300 0.026 0.000 2.511 449 I CB -0.782 37.232 38.000 0.023 0.000 2.664 449 I HN 0.343 nan 8.210 nan 0.000 0.292 450 L N 7.865 129.101 121.223 0.022 0.000 2.307 450 L HA 0.664 5.003 4.340 -0.002 0.000 0.282 450 L C -1.240 175.640 176.870 0.017 0.000 1.051 450 L CA -1.851 53.000 54.840 0.019 0.000 0.804 450 L CB 0.962 43.034 42.059 0.022 0.000 1.197 450 L HN 0.563 nan 8.230 nan 0.000 0.431 451 P HA 0.034 nan 4.420 nan 0.000 0.271 451 P C -0.764 176.543 177.300 0.013 0.000 1.238 451 P CA -0.492 62.615 63.100 0.011 0.000 0.794 451 P CB 0.561 32.265 31.700 0.007 0.000 0.959 452 A N 0.929 123.755 122.820 0.011 0.000 2.409 452 A HA 0.509 4.828 4.320 -0.002 0.000 0.267 452 A C 0.195 177.786 177.584 0.011 0.000 1.127 452 A CA -0.206 51.838 52.037 0.012 0.000 0.795 452 A CB -0.364 18.642 19.000 0.010 0.000 1.061 452 A HN 0.461 nan 8.150 nan 0.000 0.502 453 V N 0.694 120.616 119.914 0.013 0.000 2.891 453 V HA 0.513 4.632 4.120 -0.002 0.000 0.304 453 V C -0.807 175.295 176.094 0.014 0.000 1.171 453 V CA -1.135 61.174 62.300 0.014 0.000 0.943 453 V CB 1.325 33.158 31.823 0.017 0.000 1.037 453 V HN 0.872 nan 8.190 nan 0.000 0.427 454 N N 1.836 120.544 118.700 0.013 0.000 2.456 454 N HA 0.382 5.121 4.740 -0.002 0.000 0.296 454 N C -0.641 174.877 175.510 0.013 0.000 1.102 454 N CA -0.972 52.086 53.050 0.012 0.000 0.924 454 N CB 1.916 40.409 38.487 0.010 0.000 1.186 454 N HN 0.854 nan 8.380 nan 0.000 0.492 455 K N 1.440 121.847 120.400 0.011 0.000 2.366 455 K HA -0.026 4.292 4.320 -0.002 0.000 0.279 455 K C 0.560 177.166 176.600 0.010 0.000 1.098 455 K CA 0.679 56.972 56.287 0.011 0.000 1.087 455 K CB -0.577 31.928 32.500 0.007 0.000 0.901 455 K HN 0.870 nan 8.250 nan 0.000 0.463 456 G N 3.413 112.222 108.800 0.014 0.000 2.318 456 G HA2 -0.161 3.798 3.960 -0.002 0.000 0.172 456 G HA3 -0.161 3.798 3.960 -0.002 0.000 0.172 456 G C -0.457 174.454 174.900 0.018 0.000 1.002 456 G CA -0.325 44.783 45.100 0.013 0.000 0.697 456 G HN 0.659 nan 8.290 nan 0.000 0.483 457 D N 1.112 121.524 120.400 0.020 0.000 2.357 457 D HA 0.555 5.194 4.640 -0.002 0.000 0.242 457 D C 0.721 177.040 176.300 0.032 0.000 1.153 457 D CA 0.845 54.858 54.000 0.022 0.000 0.918 457 D CB 1.383 42.195 40.800 0.019 0.000 1.181 457 D HN 0.606 nan 8.370 nan 0.000 0.435 458 A N 1.845 124.684 122.820 0.031 0.000 2.301 458 A HA 0.517 4.836 4.320 -0.002 0.000 0.298 458 A C -0.123 177.484 177.584 0.039 0.000 1.185 458 A CA -0.538 51.525 52.037 0.043 0.000 0.830 458 A CB 0.234 19.256 19.000 0.037 0.000 1.112 458 A HN 0.490 nan 8.150 nan 0.000 0.508 459 L N 1.615 122.874 121.223 0.059 0.000 2.344 459 L HA 0.539 4.878 4.340 -0.002 0.000 0.272 459 L C 0.191 177.050 176.870 -0.018 0.000 1.035 459 L CA -0.518 54.331 54.840 0.016 0.000 0.807 459 L CB 2.067 44.140 42.059 0.024 0.000 1.237 459 L HN 0.650 nan 8.230 nan 0.000 0.442 460 T N 2.385 116.892 114.554 -0.077 0.000 2.823 460 T HA 0.411 4.760 4.350 -0.002 0.000 0.279 460 T C -0.454 174.116 174.700 -0.217 0.000 0.998 460 T CA -0.461 61.578 62.100 -0.101 0.000 0.994 460 T CB 1.682 70.515 68.868 -0.058 0.000 0.960 460 T HN 0.216 nan 8.240 nan 0.000 0.448 461 L N 4.400 125.451 121.223 -0.288 0.000 2.380 461 L HA 0.322 4.661 4.340 -0.002 0.000 0.273 461 L C 0.685 177.441 176.870 -0.191 0.000 1.138 461 L CA 0.516 55.130 54.840 -0.377 0.000 0.832 461 L CB 0.700 42.529 42.059 -0.383 0.000 1.124 461 L HN 0.570 nan 8.230 nan 0.000 0.454 462 V N 2.101 121.915 119.914 -0.167 0.000 3.013 462 V HA 0.375 4.494 4.120 -0.002 0.000 0.238 462 V C 0.032 176.082 176.094 -0.073 0.000 1.161 462 V CA 0.349 62.591 62.300 -0.097 0.000 1.170 462 V CB 0.239 32.015 31.823 -0.078 0.000 0.917 462 V HN 0.825 nan 8.190 nan 0.000 0.478 463 E N -0.857 119.296 120.200 -0.078 0.000 2.388 463 E HA 0.538 4.886 4.350 -0.002 0.000 0.280 463 E C -1.907 174.668 176.600 -0.042 0.000 1.019 463 E CA -0.383 55.989 56.400 -0.047 0.000 0.806 463 E CB 1.469 31.151 29.700 -0.029 0.000 1.246 463 E HN 0.128 nan 8.360 nan 0.000 0.443 464 L N 2.202 123.413 121.223 -0.021 0.000 2.341 464 L HA 0.672 5.010 4.340 -0.002 0.000 0.278 464 L C -0.699 176.182 176.870 0.018 0.000 1.005 464 L CA -0.677 54.160 54.840 -0.005 0.000 0.818 464 L CB 2.320 44.375 42.059 -0.006 0.000 1.259 464 L HN 0.554 nan 8.230 nan 0.000 0.418 465 T N 3.141 117.717 114.554 0.037 0.000 2.934 465 T HA 0.369 4.718 4.350 -0.002 0.000 0.328 465 T C -2.583 172.175 174.700 0.097 0.000 1.068 465 T CA -1.108 61.026 62.100 0.056 0.000 1.018 465 T CB 1.343 70.237 68.868 0.044 0.000 1.009 465 T HN 0.316 nan 8.240 nan 0.000 0.471 466 P HA 0.660 nan 4.420 nan 0.000 0.282 466 P C -1.365 176.074 177.300 0.233 0.000 1.249 466 P CA -0.638 62.599 63.100 0.228 0.000 0.806 466 P CB 1.241 33.083 31.700 0.236 0.000 0.984 467 A N 2.165 125.113 122.820 0.215 0.000 2.381 467 A HA 0.404 4.722 4.320 -0.002 0.000 0.299 467 A C -0.458 176.795 177.584 -0.550 0.000 1.049 467 A CA -0.699 51.267 52.037 -0.118 0.000 0.715 467 A CB 1.301 20.239 19.000 -0.103 0.000 1.222 467 A HN 0.584 nan 8.150 nan 0.000 0.428 468 Q N 1.757 120.804 119.800 -1.255 0.000 2.261 468 Q HA 0.525 4.864 4.340 -0.002 0.000 0.252 468 Q C -0.721 174.261 176.000 -1.697 0.000 0.915 468 Q CA -0.100 54.493 55.803 -2.017 0.000 0.915 468 Q CB 0.575 28.012 28.738 -2.168 0.000 1.204 468 Q HN 0.892 nan 8.270 nan 0.000 0.421 469 H N 1.543 119.599 119.070 -1.689 0.000 3.160 469 H HA 0.651 5.206 4.556 -0.002 0.000 0.297 469 H C -1.340 173.040 175.328 -1.580 0.000 1.605 469 H CA -0.324 54.449 56.048 -2.125 0.000 1.418 469 H CB 1.155 29.665 29.762 -2.088 0.000 1.846 469 H HN 0.559 nan 8.280 nan 0.000 0.754 470 F N -1.364 118.570 119.950 -0.028 0.000 2.670 470 F HA 0.316 4.842 4.527 -0.002 0.000 0.332 470 F C -0.418 175.614 175.800 0.387 0.000 1.179 470 F CA -1.595 56.511 58.000 0.176 0.000 1.076 470 F CB -0.419 38.609 39.000 0.045 0.000 1.322 470 F HN 0.472 nan 8.300 nan 0.000 0.515 471 T N 0.190 115.081 114.554 0.563 0.000 2.903 471 T HA 0.439 4.787 4.350 -0.002 0.000 0.314 471 T C -0.299 174.682 174.700 0.468 0.000 1.078 471 T CA -0.699 61.662 62.100 0.436 0.000 1.114 471 T CB 0.953 70.016 68.868 0.325 0.000 0.987 471 T HN 0.518 nan 8.240 nan 0.000 0.548 472 K N 2.477 123.076 120.400 0.331 0.000 2.207 472 K HA 0.488 4.807 4.320 -0.002 0.000 0.255 472 K C -2.552 173.862 176.600 -0.310 0.000 0.941 472 K CA -2.491 53.877 56.287 0.136 0.000 0.825 472 K CB 1.699 34.229 32.500 0.051 0.000 1.119 472 K HN 0.529 nan 8.250 nan 0.000 0.430 473 P HA 0.273 nan 4.420 nan 0.000 0.279 473 P C -2.492 174.431 177.300 -0.628 0.000 1.239 473 P CA -1.447 60.907 63.100 -1.244 0.000 0.789 473 P CB -0.218 31.139 31.700 -0.572 0.000 0.933 474 P HA -0.045 nan 4.420 nan 0.000 0.261 474 P C 0.157 177.281 177.300 -0.293 0.000 1.158 474 P CA 0.728 63.614 63.100 -0.357 0.000 0.758 474 P CB 0.011 31.524 31.700 -0.311 0.000 0.763 475 A N 4.691 127.363 122.820 -0.248 0.000 2.448 475 A HA 0.136 4.455 4.320 -0.002 0.000 0.239 475 A C 0.469 177.896 177.584 -0.262 0.000 1.080 475 A CA 0.021 51.932 52.037 -0.209 0.000 0.779 475 A CB 0.155 19.060 19.000 -0.158 0.000 1.026 475 A HN 0.509 nan 8.150 nan 0.000 0.499 476 R N 0.106 120.483 120.500 -0.206 0.000 2.297 476 R HA 0.367 4.706 4.340 -0.002 0.000 0.308 476 R C -0.864 175.383 176.300 -0.089 0.000 1.029 476 R CA -0.377 55.599 56.100 -0.205 0.000 0.929 476 R CB 0.494 30.659 30.300 -0.226 0.000 1.046 476 R HN 0.613 nan 8.270 nan 0.000 0.461 477 F N 0.774 120.722 119.950 -0.003 0.000 2.640 477 F HA -0.060 4.466 4.527 -0.002 0.000 0.329 477 F C 1.408 177.316 175.800 0.181 0.000 1.224 477 F CA 0.837 58.882 58.000 0.076 0.000 1.373 477 F CB 0.399 39.440 39.000 0.069 0.000 1.129 477 F HN 0.493 nan 8.300 nan 0.000 0.610 478 S N -0.595 115.386 115.700 0.469 0.000 2.651 478 S HA 0.368 4.837 4.470 -0.002 0.000 0.279 478 S C 0.122 174.917 174.600 0.325 0.000 1.148 478 S CA -0.802 57.562 58.200 0.273 0.000 0.837 478 S CB 1.406 64.679 63.200 0.122 0.000 1.138 478 S HN 0.580 nan 8.310 nan 0.000 0.478 479 E N 0.312 120.623 120.200 0.186 0.000 2.401 479 E HA -0.041 4.308 4.350 -0.002 0.000 0.199 479 E C 1.738 178.392 176.600 0.091 0.000 1.023 479 E CA 1.044 57.569 56.400 0.207 0.000 0.859 479 E CB -0.246 29.507 29.700 0.088 0.000 0.780 479 E HN 0.631 nan 8.360 nan 0.000 0.523 480 A N 0.895 123.759 122.820 0.073 0.000 1.864 480 A HA -0.055 4.264 4.320 -0.002 0.000 0.213 480 A C 2.270 179.864 177.584 0.017 0.000 1.266 480 A CA 0.821 52.870 52.037 0.020 0.000 0.612 480 A CB -0.375 18.638 19.000 0.021 0.000 0.940 480 A HN 0.172 nan 8.150 nan 0.000 0.463 481 S N 0.058 115.815 115.700 0.096 0.000 2.465 481 S HA -0.133 4.336 4.470 -0.002 0.000 0.241 481 S C 1.652 176.300 174.600 0.079 0.000 1.000 481 S CA 1.399 59.694 58.200 0.158 0.000 0.964 481 S CB -0.320 63.067 63.200 0.312 0.000 0.763 481 S HN 0.357 nan 8.310 nan 0.000 0.512 482 L N 1.233 122.403 121.223 -0.089 0.000 2.127 482 L HA 0.202 4.541 4.340 -0.002 0.000 0.203 482 L C 2.331 179.011 176.870 -0.317 0.000 1.080 482 L CA 1.135 55.700 54.840 -0.458 0.000 0.768 482 L CB -0.780 41.005 42.059 -0.456 0.000 0.924 482 L HN 0.204 nan 8.230 nan 0.000 0.444 483 V N -0.354 119.422 119.914 -0.229 0.000 2.407 483 V HA -0.248 3.871 4.120 -0.002 0.000 0.248 483 V C 2.769 178.642 176.094 -0.368 0.000 1.055 483 V CA 1.715 63.803 62.300 -0.353 0.000 1.049 483 V CB -0.386 31.201 31.823 -0.394 0.000 0.662 483 V HN 0.466 nan 8.190 nan 0.000 0.455 484 K N 0.021 120.284 120.400 -0.229 0.000 1.991 484 K HA -0.255 4.064 4.320 -0.002 0.000 0.212 484 K C 2.177 178.703 176.600 -0.125 0.000 1.049 484 K CA 2.401 58.597 56.287 -0.152 0.000 0.932 484 K CB -0.405 32.059 32.500 -0.061 0.000 0.717 484 K HN 0.584 nan 8.250 nan 0.000 0.441 485 E N 0.785 120.918 120.200 -0.112 0.000 2.110 485 E HA -0.100 4.249 4.350 -0.002 0.000 0.193 485 E C 2.164 178.675 176.600 -0.149 0.000 0.988 485 E CA 1.004 57.344 56.400 -0.101 0.000 0.804 485 E CB -0.205 29.431 29.700 -0.107 0.000 0.745 485 E HN 0.276 nan 8.360 nan 0.000 0.458 486 L N 0.330 121.444 121.223 -0.183 0.000 2.046 486 L HA -0.154 4.184 4.340 -0.002 0.000 0.208 486 L C 2.668 179.530 176.870 -0.013 0.000 1.077 486 L CA 1.823 56.603 54.840 -0.100 0.000 0.747 486 L CB -0.445 41.581 42.059 -0.056 0.000 0.896 486 L HN 0.295 nan 8.230 nan 0.000 0.432 487 E N 0.709 120.874 120.200 -0.059 0.000 2.047 487 E HA -0.295 4.054 4.350 -0.002 0.000 0.191 487 E C 2.240 178.839 176.600 -0.002 0.000 0.987 487 E CA 1.296 57.707 56.400 0.019 0.000 0.799 487 E CB -0.014 29.641 29.700 -0.074 0.000 0.752 487 E HN 0.266 nan 8.360 nan 0.000 0.449 488 K N 0.404 120.779 120.400 -0.041 0.000 2.127 488 K HA -0.188 4.131 4.320 -0.002 0.000 0.208 488 K C 1.929 178.506 176.600 -0.038 0.000 1.047 488 K CA 1.595 57.860 56.287 -0.036 0.000 0.927 488 K CB -0.018 32.456 32.500 -0.043 0.000 0.716 488 K HN 0.062 nan 8.250 nan 0.000 0.450 489 R N -0.999 119.467 120.500 -0.055 0.000 2.317 489 R HA 0.065 4.404 4.340 -0.002 0.000 0.208 489 R C 0.707 176.995 176.300 -0.020 0.000 0.914 489 R CA 0.494 56.557 56.100 -0.062 0.000 1.060 489 R CB 0.466 30.681 30.300 -0.141 0.000 1.015 489 R HN 0.473 nan 8.270 nan 0.000 0.498 490 G N 1.193 109.994 108.800 0.003 0.000 2.198 490 G HA2 -0.259 3.700 3.960 -0.002 0.000 0.260 490 G HA3 -0.259 3.700 3.960 -0.002 0.000 0.260 490 G C 0.471 175.385 174.900 0.024 0.000 1.025 490 G CA 0.135 45.246 45.100 0.018 0.000 0.769 490 G HN 0.234 nan 8.290 nan 0.000 0.507 491 I N 0.621 121.212 120.570 0.035 0.000 2.729 491 I HA 0.308 4.477 4.170 -0.002 0.000 0.256 491 I C 2.465 178.605 176.117 0.037 0.000 1.115 491 I CA 1.350 62.673 61.300 0.037 0.000 1.446 491 I CB -0.761 37.262 38.000 0.038 0.000 1.176 491 I HN 0.296 nan 8.210 nan 0.000 0.446 492 G N -0.043 108.838 108.800 0.134 0.000 2.393 492 G HA2 0.302 4.261 3.960 -0.002 0.000 0.268 492 G HA3 0.302 4.261 3.960 -0.002 0.000 0.268 492 G C -0.545 174.180 174.900 -0.292 0.000 1.472 492 G CA 0.066 45.235 45.100 0.115 0.000 1.059 492 G HN 0.206 nan 8.290 nan 0.000 0.555 493 R N -1.778 118.079 120.500 -1.072 0.000 4.599 493 R HA 0.237 4.576 4.340 -0.002 0.000 0.243 493 R C -2.253 173.359 176.300 -1.148 0.000 1.010 493 R CA -0.775 54.843 56.100 -0.803 0.000 1.340 493 R CB 1.018 31.078 30.300 -0.398 0.000 1.223 493 R HN 0.202 nan 8.270 nan 0.000 0.609 494 P HA -0.301 nan 4.420 nan 0.000 0.222 494 P C 0.675 177.807 177.300 -0.280 0.000 1.159 494 P CA 2.358 65.263 63.100 -0.325 0.000 0.920 494 P CB 0.199 31.793 31.700 -0.176 0.000 0.793 495 S N -2.906 112.634 115.700 -0.265 0.000 2.650 495 S HA 0.023 4.491 4.470 -0.002 0.000 0.219 495 S C 1.366 175.872 174.600 -0.156 0.000 0.960 495 S CA 1.106 59.204 58.200 -0.170 0.000 0.925 495 S CB -1.186 61.945 63.200 -0.114 0.000 0.775 495 S HN 0.318 nan 8.310 nan 0.000 0.525 496 T N -3.361 111.042 114.554 -0.250 0.000 2.964 496 T HA 0.233 4.582 4.350 -0.002 0.000 0.250 496 T C 1.259 175.915 174.700 -0.072 0.000 0.982 496 T CA -0.158 61.845 62.100 -0.162 0.000 0.959 496 T CB -0.652 68.109 68.868 -0.178 0.000 1.141 496 T HN 0.184 nan 8.240 nan 0.000 0.494 497 Y N 3.062 123.337 120.300 -0.042 0.000 2.062 497 Y HA -0.087 4.462 4.550 -0.002 0.000 0.276 497 Y C 3.128 179.014 175.900 -0.022 0.000 1.189 497 Y CA 1.087 59.164 58.100 -0.040 0.000 1.130 497 Y CB -1.454 36.977 38.460 -0.048 0.000 0.959 497 Y HN 0.410 nan 8.280 nan 0.000 0.499 498 A N -0.010 122.901 122.820 0.152 0.000 1.892 498 A HA -0.255 4.064 4.320 -0.002 0.000 0.218 498 A C 2.462 180.088 177.584 0.069 0.000 1.188 498 A CA 2.836 54.926 52.037 0.089 0.000 0.631 498 A CB -1.228 17.806 19.000 0.057 0.000 0.822 498 A HN 0.550 nan 8.150 nan 0.000 0.447 499 S N -0.215 115.516 115.700 0.052 0.000 2.406 499 S HA -0.007 4.461 4.470 -0.002 0.000 0.228 499 S C 1.813 176.445 174.600 0.053 0.000 1.020 499 S CA 1.132 59.359 58.200 0.045 0.000 0.965 499 S CB -0.658 62.559 63.200 0.027 0.000 0.798 499 S HN 0.485 nan 8.310 nan 0.000 0.488 500 I N 1.533 122.136 120.570 0.055 0.000 2.226 500 I HA -0.134 4.035 4.170 -0.002 0.000 0.245 500 I C 2.092 178.248 176.117 0.066 0.000 1.100 500 I CA 1.047 62.377 61.300 0.051 0.000 1.374 500 I CB -0.353 37.677 38.000 0.051 0.000 1.057 500 I HN 0.273 nan 8.210 nan 0.000 0.413 501 I N 0.607 121.230 120.570 0.088 0.000 2.353 501 I HA -0.190 3.979 4.170 -0.002 0.000 0.248 501 I C 2.778 178.989 176.117 0.157 0.000 1.119 501 I CA 1.677 63.058 61.300 0.136 0.000 1.417 501 I CB -1.203 36.886 38.000 0.149 0.000 1.078 501 I HN 0.317 nan 8.210 nan 0.000 0.421 502 S N -0.663 115.102 115.700 0.109 0.000 2.446 502 S HA -0.067 4.402 4.470 -0.002 0.000 0.225 502 S C 1.967 176.623 174.600 0.093 0.000 1.016 502 S CA 1.001 59.257 58.200 0.094 0.000 0.943 502 S CB -0.544 62.695 63.200 0.065 0.000 0.786 502 S HN 0.316 nan 8.310 nan 0.000 0.508 503 T N 4.129 118.736 114.554 0.088 0.000 2.614 503 T HA 0.021 4.370 4.350 -0.002 0.000 0.263 503 T C 1.747 176.519 174.700 0.119 0.000 1.055 503 T CA 1.726 63.879 62.100 0.089 0.000 1.162 503 T CB -0.759 68.156 68.868 0.079 0.000 0.863 503 T HN 0.712 nan 8.240 nan 0.000 0.414 504 I N -0.139 120.512 120.570 0.134 0.000 3.055 504 I HA -0.155 4.014 4.170 -0.002 0.000 0.277 504 I C 2.042 178.283 176.117 0.205 0.000 1.306 504 I CA 1.406 62.816 61.300 0.183 0.000 1.426 504 I CB -0.431 37.637 38.000 0.113 0.000 1.081 504 I HN 0.263 nan 8.210 nan 0.000 0.502 505 Q N 0.557 120.461 119.800 0.172 0.000 2.349 505 Q HA -0.002 4.337 4.340 -0.002 0.000 0.209 505 Q C 0.760 176.808 176.000 0.081 0.000 0.920 505 Q CA 0.604 56.504 55.803 0.161 0.000 0.901 505 Q CB 0.458 29.293 28.738 0.162 0.000 1.021 505 Q HN 0.615 nan 8.270 nan 0.000 0.519 506 D N -0.132 120.298 120.400 0.050 0.000 2.388 506 D HA 0.084 4.723 4.640 -0.002 0.000 0.221 506 D C 0.588 176.863 176.300 -0.041 0.000 1.133 506 D CA 0.175 54.180 54.000 0.009 0.000 0.831 506 D CB 0.445 41.255 40.800 0.017 0.000 0.962 506 D HN 0.096 nan 8.370 nan 0.000 0.502 507 R N -0.292 120.152 120.500 -0.095 0.000 2.397 507 R HA 0.231 4.570 4.340 -0.002 0.000 0.241 507 R C 0.994 177.006 176.300 -0.479 0.000 0.914 507 R CA 0.108 56.052 56.100 -0.260 0.000 1.071 507 R CB 0.949 31.086 30.300 -0.272 0.000 1.116 507 R HN 0.022 nan 8.270 nan 0.000 0.524 508 G N 0.894 109.532 108.800 -0.269 0.000 2.225 508 G HA2 -0.289 3.670 3.960 -0.002 0.000 0.264 508 G HA3 -0.289 3.670 3.960 -0.002 0.000 0.264 508 G C -0.010 174.778 174.900 -0.186 0.000 1.060 508 G CA 0.101 45.080 45.100 -0.200 0.000 0.833 508 G HN 0.323 nan 8.290 nan 0.000 0.498 509 Y N -1.138 119.212 120.300 0.084 0.000 2.558 509 Y HA 0.464 5.013 4.550 -0.002 0.000 0.273 509 Y C 1.509 177.474 175.900 0.108 0.000 1.100 509 Y CA 0.275 58.424 58.100 0.082 0.000 1.276 509 Y CB 0.576 39.074 38.460 0.064 0.000 1.196 509 Y HN 0.816 nan 8.280 nan 0.000 0.527 510 V N -0.752 119.328 119.914 0.277 0.000 3.087 510 V HA 0.769 4.888 4.120 -0.002 0.000 0.306 510 V C -0.914 175.356 176.094 0.294 0.000 1.187 510 V CA -1.403 61.077 62.300 0.300 0.000 0.999 510 V CB 2.559 34.577 31.823 0.324 0.000 1.049 510 V HN 0.217 nan 8.190 nan 0.000 0.431 511 R N 1.233 121.920 120.500 0.311 0.000 2.837 511 R HA 0.922 5.261 4.340 -0.002 0.000 0.271 511 R C -1.996 174.400 176.300 0.160 0.000 0.993 511 R CA -0.907 55.311 56.100 0.197 0.000 0.931 511 R CB 2.375 32.748 30.300 0.122 0.000 1.206 511 R HN 0.571 nan 8.270 nan 0.000 0.474 512 V N 2.104 122.019 119.914 0.002 0.000 2.313 512 V HA 0.290 4.409 4.120 -0.002 0.000 0.278 512 V C -0.700 175.386 176.094 -0.014 0.000 1.017 512 V CA -0.453 61.779 62.300 -0.114 0.000 0.823 512 V CB 0.800 32.446 31.823 -0.296 0.000 1.010 512 V HN 0.916 nan 8.190 nan 0.000 0.443 513 E N 3.652 123.902 120.200 0.082 0.000 2.224 513 E HA 0.568 4.917 4.350 -0.002 0.000 0.265 513 E C -0.064 176.591 176.600 0.091 0.000 0.878 513 E CA -0.927 55.495 56.400 0.036 0.000 0.759 513 E CB 1.281 30.942 29.700 -0.065 0.000 1.164 513 E HN 0.418 nan 8.360 nan 0.000 0.414 514 N N 2.836 121.559 118.700 0.037 0.000 2.780 514 N HA -0.233 4.506 4.740 -0.002 0.000 0.248 514 N C -0.846 174.686 175.510 0.037 0.000 1.102 514 N CA 1.060 54.136 53.050 0.044 0.000 0.697 514 N CB -0.856 37.675 38.487 0.073 0.000 1.028 514 N HN 0.805 nan 8.380 nan 0.000 0.554 515 R N -2.363 118.138 120.500 0.001 0.000 3.516 515 R HA -0.261 4.078 4.340 -0.002 0.000 0.271 515 R C -0.604 175.671 176.300 -0.041 0.000 1.098 515 R CA 1.124 57.205 56.100 -0.032 0.000 0.732 515 R CB -1.199 29.095 30.300 -0.010 0.000 1.152 515 R HN 0.332 nan 8.270 nan 0.000 0.455 516 R N -0.313 120.169 120.500 -0.029 0.000 2.774 516 R HA 0.423 4.762 4.340 -0.002 0.000 0.272 516 R C -0.472 175.794 176.300 -0.057 0.000 1.000 516 R CA -0.963 55.120 56.100 -0.028 0.000 0.906 516 R CB 0.715 31.015 30.300 -0.001 0.000 1.227 516 R HN -0.043 nan 8.270 nan 0.000 0.468 517 F N 1.209 121.152 119.950 -0.011 0.000 2.396 517 F HA 0.372 4.898 4.527 -0.002 0.000 0.343 517 F C -0.099 175.596 175.800 -0.175 0.000 1.104 517 F CA 0.019 58.029 58.000 0.018 0.000 1.161 517 F CB 0.830 39.880 39.000 0.082 0.000 1.146 517 F HN 0.268 nan 8.300 nan 0.000 0.522 518 Y N 1.664 122.154 120.300 0.318 0.000 2.425 518 Y HA 0.586 5.135 4.550 -0.002 0.000 0.344 518 Y C -0.098 175.925 175.900 0.205 0.000 0.969 518 Y CA -1.268 56.953 58.100 0.201 0.000 1.052 518 Y CB 1.822 40.355 38.460 0.122 0.000 1.215 518 Y HN 0.594 nan 8.280 nan 0.000 0.451 519 A N 3.697 126.687 122.820 0.283 0.000 2.320 519 A HA 0.420 4.739 4.320 -0.002 0.000 0.287 519 A C -0.132 177.578 177.584 0.210 0.000 1.181 519 A CA -0.682 51.486 52.037 0.219 0.000 0.831 519 A CB 0.171 19.264 19.000 0.155 0.000 1.102 519 A HN 0.745 nan 8.150 nan 0.000 0.513 520 E N 1.770 122.088 120.200 0.197 0.000 2.345 520 E HA 0.107 4.456 4.350 -0.002 0.000 0.259 520 E C 0.194 176.880 176.600 0.142 0.000 1.117 520 E CA -0.539 55.955 56.400 0.157 0.000 0.913 520 E CB 0.885 30.669 29.700 0.141 0.000 1.057 520 E HN 0.649 nan 8.360 nan 0.000 0.432 521 K N 0.566 121.034 120.400 0.113 0.000 1.991 521 K HA -0.195 4.124 4.320 -0.002 0.000 0.212 521 K C 1.935 178.607 176.600 0.120 0.000 1.049 521 K CA 1.523 57.870 56.287 0.101 0.000 0.932 521 K CB -0.229 32.318 32.500 0.078 0.000 0.717 521 K HN 0.344 nan 8.250 nan 0.000 0.441 522 M N 0.154 119.834 119.600 0.133 0.000 2.192 522 M HA -0.105 4.374 4.480 -0.002 0.000 0.259 522 M C 1.784 178.242 176.300 0.262 0.000 1.071 522 M CA 2.080 57.486 55.300 0.177 0.000 1.082 522 M CB -0.956 31.736 32.600 0.154 0.000 1.373 522 M HN 0.261 nan 8.290 nan 0.000 0.408 523 G N -0.917 108.054 108.800 0.285 0.000 2.408 523 G HA2 -0.189 3.770 3.960 -0.002 0.000 0.217 523 G HA3 -0.189 3.770 3.960 -0.002 0.000 0.217 523 G C 1.414 176.373 174.900 0.098 0.000 1.150 523 G CA 0.861 46.111 45.100 0.249 0.000 0.776 523 G HN 0.623 nan 8.290 nan 0.000 0.542 524 E N -0.025 120.236 120.200 0.103 0.000 2.107 524 E HA 0.020 4.369 4.350 -0.002 0.000 0.191 524 E C 2.467 179.103 176.600 0.060 0.000 0.982 524 E CA 0.247 56.689 56.400 0.069 0.000 0.809 524 E CB -0.061 29.684 29.700 0.074 0.000 0.756 524 E HN 0.443 nan 8.360 nan 0.000 0.459 525 I N 0.891 121.510 120.570 0.081 0.000 2.179 525 I HA -0.252 3.917 4.170 -0.002 0.000 0.242 525 I C 2.288 178.444 176.117 0.066 0.000 1.088 525 I CA 0.985 62.330 61.300 0.076 0.000 1.357 525 I CB -0.051 38.005 38.000 0.094 0.000 1.051 525 I HN -0.018 nan 8.210 nan 0.000 0.409 526 V N -0.178 119.776 119.914 0.068 0.000 2.591 526 V HA -0.191 3.927 4.120 -0.002 0.000 0.249 526 V C 2.366 178.438 176.094 -0.037 0.000 1.053 526 V CA 1.922 64.236 62.300 0.023 0.000 1.068 526 V CB -0.608 31.213 31.823 -0.002 0.000 0.689 526 V HN 0.429 nan 8.190 nan 0.000 0.462 527 T N -0.242 114.279 114.554 -0.054 0.000 2.821 527 T HA -0.159 4.190 4.350 -0.002 0.000 0.267 527 T C 1.620 176.313 174.700 -0.010 0.000 1.046 527 T CA 1.538 63.605 62.100 -0.055 0.000 1.139 527 T CB -0.274 68.566 68.868 -0.046 0.000 0.871 527 T HN 0.467 nan 8.240 nan 0.000 0.454 528 D N 0.757 121.164 120.400 0.011 0.000 2.123 528 D HA -0.011 4.628 4.640 -0.002 0.000 0.200 528 D C 2.445 178.763 176.300 0.029 0.000 0.976 528 D CA 0.645 54.657 54.000 0.020 0.000 0.831 528 D CB -0.070 40.745 40.800 0.026 0.000 0.974 528 D HN 0.141 nan 8.370 nan 0.000 0.469 529 R N 0.719 121.243 120.500 0.040 0.000 2.080 529 R HA -0.048 4.291 4.340 -0.002 0.000 0.236 529 R C 2.621 178.981 176.300 0.101 0.000 1.137 529 R CA 0.479 56.616 56.100 0.061 0.000 0.943 529 R CB -1.248 29.095 30.300 0.072 0.000 0.846 529 R HN 0.298 nan 8.270 nan 0.000 0.431 530 L N 0.622 121.907 121.223 0.102 0.000 2.046 530 L HA -0.147 4.192 4.340 -0.002 0.000 0.208 530 L C 2.421 179.382 176.870 0.152 0.000 1.077 530 L CA 1.300 56.246 54.840 0.177 0.000 0.747 530 L CB -0.425 41.654 42.059 0.033 0.000 0.896 530 L HN 0.269 nan 8.230 nan 0.000 0.432 531 E N -0.052 120.183 120.200 0.058 0.000 2.204 531 E HA -0.218 4.131 4.350 -0.002 0.000 0.195 531 E C 1.856 178.467 176.600 0.019 0.000 0.990 531 E CA 1.046 57.461 56.400 0.025 0.000 0.821 531 E CB 0.199 29.898 29.700 -0.002 0.000 0.750 531 E HN 0.551 nan 8.360 nan 0.000 0.477 532 E N -0.492 119.720 120.200 0.021 0.000 2.276 532 E HA 0.032 4.381 4.350 -0.002 0.000 0.193 532 E C 1.117 177.680 176.600 -0.061 0.000 0.983 532 E CA 0.271 56.662 56.400 -0.014 0.000 0.861 532 E CB 0.312 30.005 29.700 -0.011 0.000 0.817 532 E HN 0.146 nan 8.360 nan 0.000 0.485 533 N N -0.345 118.312 118.700 -0.071 0.000 2.171 533 N HA 0.118 4.857 4.740 -0.002 0.000 0.212 533 N C -0.540 174.621 175.510 -0.582 0.000 1.184 533 N CA 0.235 53.105 53.050 -0.300 0.000 0.888 533 N CB 0.839 39.116 38.487 -0.350 0.000 1.038 533 N HN 0.032 nan 8.380 nan 0.000 0.517 534 F N 0.338 120.250 119.950 -0.064 0.000 2.541 534 F HA 0.362 4.888 4.527 -0.002 0.000 0.368 534 F C 1.453 177.218 175.800 -0.059 0.000 1.530 534 F CA -0.628 57.334 58.000 -0.062 0.000 1.102 534 F CB 0.533 39.519 39.000 -0.022 0.000 1.382 534 F HN -0.221 nan 8.300 nan 0.000 0.541 535 R N 0.737 121.257 120.500 0.033 0.000 2.096 535 R HA -0.166 4.173 4.340 -0.002 0.000 0.240 535 R C 1.778 178.086 176.300 0.012 0.000 1.139 535 R CA 2.126 58.233 56.100 0.012 0.000 0.952 535 R CB 0.160 30.450 30.300 -0.017 0.000 0.854 535 R HN 0.302 nan 8.270 nan 0.000 0.436 536 E N 0.733 120.902 120.200 -0.050 0.000 2.058 536 E HA -0.247 4.102 4.350 -0.002 0.000 0.194 536 E C 2.077 178.645 176.600 -0.054 0.000 0.997 536 E CA 1.172 57.460 56.400 -0.186 0.000 0.801 536 E CB -0.429 29.064 29.700 -0.345 0.000 0.746 536 E HN 0.408 nan 8.360 nan 0.000 0.450 537 L N 0.168 121.425 121.223 0.056 0.000 2.141 537 L HA -0.097 4.242 4.340 -0.002 0.000 0.209 537 L C 2.126 179.032 176.870 0.059 0.000 1.094 537 L CA 0.896 55.796 54.840 0.100 0.000 0.763 537 L CB 0.024 42.183 42.059 0.167 0.000 0.908 537 L HN 0.064 nan 8.230 nan 0.000 0.437 538 M N -0.933 118.688 119.600 0.034 0.000 2.541 538 M HA 0.047 4.526 4.480 -0.002 0.000 0.252 538 M C 0.538 176.757 176.300 -0.135 0.000 1.125 538 M CA 0.147 55.419 55.300 -0.047 0.000 1.091 538 M CB -1.401 31.167 32.600 -0.054 0.000 1.420 538 M HN 0.239 nan 8.290 nan 0.000 0.486 539 N N 0.205 118.897 118.700 -0.013 0.000 2.468 539 N HA -0.048 4.691 4.740 -0.002 0.000 0.265 539 N C 0.445 175.985 175.510 0.051 0.000 1.199 539 N CA 0.105 53.165 53.050 0.015 0.000 0.928 539 N CB 0.618 39.297 38.487 0.320 0.000 1.059 539 N HN -0.045 nan 8.380 nan 0.000 0.467 540 Y N 1.672 122.024 120.300 0.087 0.000 2.181 540 Y HA -0.169 4.380 4.550 -0.002 0.000 0.288 540 Y C 1.804 177.723 175.900 0.031 0.000 1.146 540 Y CA 0.959 59.089 58.100 0.050 0.000 1.164 540 Y CB -0.291 38.183 38.460 0.025 0.000 0.982 540 Y HN 0.625 nan 8.280 nan 0.000 0.515 541 D N -0.518 119.967 120.400 0.142 0.000 2.104 541 D HA -0.176 4.463 4.640 -0.002 0.000 0.194 541 D C 2.103 178.384 176.300 -0.032 0.000 0.994 541 D CA 1.361 55.350 54.000 -0.019 0.000 0.830 541 D CB -0.586 40.102 40.800 -0.187 0.000 0.959 541 D HN 0.229 nan 8.370 nan 0.000 0.452 542 F N 0.839 120.827 119.950 0.064 0.000 2.161 542 F HA -0.163 4.363 4.527 -0.002 0.000 0.300 542 F C 2.719 178.549 175.800 0.051 0.000 1.089 542 F CA 1.479 59.511 58.000 0.053 0.000 1.282 542 F CB -0.927 38.101 39.000 0.047 0.000 1.010 542 F HN 0.007 nan 8.300 nan 0.000 0.485 543 T N -1.864 112.834 114.554 0.240 0.000 3.023 543 T HA 0.073 4.422 4.350 -0.002 0.000 0.266 543 T C 2.025 176.784 174.700 0.099 0.000 1.093 543 T CA 0.846 63.035 62.100 0.148 0.000 1.129 543 T CB -0.324 68.616 68.868 0.119 0.000 0.899 543 T HN 0.143 nan 8.240 nan 0.000 0.491 544 A N 1.027 123.905 122.820 0.096 0.000 1.970 544 A HA 0.065 4.384 4.320 -0.002 0.000 0.216 544 A C 2.326 179.934 177.584 0.040 0.000 1.170 544 A CA 1.559 53.627 52.037 0.052 0.000 0.645 544 A CB -0.786 18.238 19.000 0.039 0.000 0.816 544 A HN 0.565 nan 8.150 nan 0.000 0.447 545 Q N -0.999 118.835 119.800 0.057 0.000 2.297 545 Q HA -0.077 4.262 4.340 -0.002 0.000 0.204 545 Q C 1.751 177.794 176.000 0.072 0.000 0.962 545 Q CA 1.780 57.618 55.803 0.058 0.000 0.879 545 Q CB -0.404 28.376 28.738 0.070 0.000 0.947 545 Q HN 0.505 nan 8.270 nan 0.000 0.462 546 M N -0.001 119.646 119.600 0.079 0.000 2.229 546 M HA -0.053 4.426 4.480 -0.002 0.000 0.264 546 M C 1.272 177.571 176.300 -0.002 0.000 1.063 546 M CA 1.546 56.870 55.300 0.041 0.000 1.114 546 M CB -0.089 32.521 32.600 0.016 0.000 1.387 546 M HN 0.120 nan 8.290 nan 0.000 0.420 547 E N 0.296 120.493 120.200 -0.005 0.000 2.077 547 E HA -0.155 4.194 4.350 -0.002 0.000 0.193 547 E C 1.788 178.374 176.600 -0.023 0.000 0.989 547 E CA 1.469 57.852 56.400 -0.029 0.000 0.800 547 E CB -0.730 28.952 29.700 -0.030 0.000 0.746 547 E HN 0.726 nan 8.360 nan 0.000 0.452 548 N N 0.409 119.106 118.700 -0.005 0.000 2.166 548 N HA -0.087 4.652 4.740 -0.002 0.000 0.186 548 N C 1.935 177.444 175.510 -0.001 0.000 1.019 548 N CA 0.918 53.966 53.050 -0.003 0.000 0.856 548 N CB -0.013 38.478 38.487 0.008 0.000 0.993 548 N HN -0.047 nan 8.380 nan 0.000 0.426 549 S N 1.086 116.792 115.700 0.009 0.000 2.368 549 S HA -0.019 4.449 4.470 -0.002 0.000 0.225 549 S C 1.965 176.555 174.600 -0.015 0.000 1.030 549 S CA 0.769 58.976 58.200 0.012 0.000 0.999 549 S CB -0.188 63.034 63.200 0.036 0.000 0.844 549 S HN 0.248 nan 8.310 nan 0.000 0.459 550 L N 1.190 122.391 121.223 -0.037 0.000 2.093 550 L HA -0.138 4.200 4.340 -0.002 0.000 0.208 550 L C 2.026 178.862 176.870 -0.058 0.000 1.085 550 L CA 1.042 55.845 54.840 -0.062 0.000 0.755 550 L CB -0.685 41.322 42.059 -0.086 0.000 0.904 550 L HN 0.209 nan 8.230 nan 0.000 0.435 551 D N -0.144 120.229 120.400 -0.045 0.000 2.144 551 D HA -0.184 4.455 4.640 -0.002 0.000 0.200 551 D C 2.280 178.563 176.300 -0.028 0.000 0.978 551 D CA 1.019 54.996 54.000 -0.038 0.000 0.833 551 D CB -0.101 40.682 40.800 -0.028 0.000 0.961 551 D HN 0.336 nan 8.370 nan 0.000 0.470 552 Q N -0.002 119.786 119.800 -0.020 0.000 2.170 552 Q HA -0.089 4.250 4.340 -0.002 0.000 0.203 552 Q C 2.223 178.209 176.000 -0.025 0.000 0.976 552 Q CA 0.707 56.501 55.803 -0.015 0.000 0.858 552 Q CB 0.140 28.873 28.738 -0.008 0.000 0.907 552 Q HN 0.146 nan 8.270 nan 0.000 0.433 553 V N 0.291 120.185 119.914 -0.034 0.000 2.453 553 V HA -0.197 3.922 4.120 -0.002 0.000 0.247 553 V C 2.097 178.157 176.094 -0.057 0.000 1.048 553 V CA 1.610 63.884 62.300 -0.043 0.000 1.049 553 V CB -0.688 31.111 31.823 -0.039 0.000 0.672 553 V HN 0.384 nan 8.190 nan 0.000 0.457 554 A N 0.020 122.803 122.820 -0.063 0.000 2.015 554 A HA -0.137 4.181 4.320 -0.002 0.000 0.219 554 A C 1.805 179.373 177.584 -0.027 0.000 1.163 554 A CA 1.503 53.499 52.037 -0.068 0.000 0.646 554 A CB -0.398 18.559 19.000 -0.072 0.000 0.806 554 A HN 0.575 nan 8.150 nan 0.000 0.448 555 N N -1.013 117.686 118.700 -0.002 0.000 2.268 555 N HA 0.011 4.750 4.740 -0.002 0.000 0.204 555 N C -0.046 175.526 175.510 0.103 0.000 1.124 555 N CA 0.248 53.316 53.050 0.030 0.000 0.838 555 N CB -0.168 38.330 38.487 0.017 0.000 0.994 555 N HN 0.621 nan 8.380 nan 0.000 0.489 556 H N 0.299 119.346 119.070 -0.039 0.000 2.936 556 H HA -0.140 4.415 4.556 -0.002 0.000 0.276 556 H C -0.506 174.814 175.328 -0.013 0.000 1.216 556 H CA 0.880 56.912 56.048 -0.027 0.000 1.132 556 H CB -1.026 28.719 29.762 -0.029 0.000 1.303 556 H HN 0.456 nan 8.280 nan 0.000 0.370 557 E N -0.525 119.648 120.200 -0.045 0.000 2.501 557 E HA 0.562 4.911 4.350 -0.002 0.000 0.200 557 E C 0.297 176.854 176.600 -0.072 0.000 1.016 557 E CA 0.453 56.824 56.400 -0.048 0.000 0.921 557 E CB 1.058 30.755 29.700 -0.006 0.000 1.034 557 E HN 0.476 nan 8.360 nan 0.000 0.468 558 A N 1.056 123.812 122.820 -0.107 0.000 2.599 558 A HA 0.309 4.628 4.320 -0.002 0.000 0.294 558 A C -1.531 176.008 177.584 -0.074 0.000 1.055 558 A CA -0.791 51.203 52.037 -0.072 0.000 0.683 558 A CB 1.446 20.429 19.000 -0.029 0.000 1.278 558 A HN 0.005 nan 8.150 nan 0.000 0.412 559 E N 2.034 122.212 120.200 -0.037 0.000 2.197 559 E HA 0.223 4.572 4.350 -0.002 0.000 0.281 559 E C 0.745 177.397 176.600 0.087 0.000 0.995 559 E CA -0.690 55.727 56.400 0.027 0.000 0.808 559 E CB 0.583 30.283 29.700 0.001 0.000 1.093 559 E HN 0.820 nan 8.360 nan 0.000 0.394 560 W N 6.754 127.976 121.300 -0.131 0.000 2.338 560 W HA -0.162 4.496 4.660 -0.002 0.000 0.304 560 W C 0.868 177.269 176.519 -0.195 0.000 1.212 560 W CA 0.871 58.114 57.345 -0.170 0.000 1.264 560 W CB -0.692 28.645 29.460 -0.207 0.000 1.142 560 W HN 0.450 nan 8.180 nan 0.000 0.512 561 K N 0.923 120.879 120.400 -0.740 0.000 2.097 561 K HA -0.046 4.273 4.320 -0.002 0.000 0.206 561 K C 2.582 178.988 176.600 -0.324 0.000 1.049 561 K CA 1.774 57.603 56.287 -0.763 0.000 0.933 561 K CB -0.557 31.543 32.500 -0.666 0.000 0.717 561 K HN 0.169 nan 8.250 nan 0.000 0.442 562 A N 1.157 123.882 122.820 -0.160 0.000 1.933 562 A HA -0.103 4.216 4.320 -0.002 0.000 0.218 562 A C 2.373 179.954 177.584 -0.006 0.000 1.175 562 A CA 1.225 53.236 52.037 -0.043 0.000 0.628 562 A CB -0.517 18.468 19.000 -0.026 0.000 0.814 562 A HN 0.060 nan 8.150 nan 0.000 0.444 563 V N 0.023 119.913 119.914 -0.039 0.000 2.358 563 V HA -0.224 3.895 4.120 -0.002 0.000 0.246 563 V C 2.531 178.630 176.094 0.007 0.000 1.047 563 V CA 1.855 64.168 62.300 0.022 0.000 1.035 563 V CB -0.677 31.148 31.823 0.004 0.000 0.658 563 V HN 0.577 nan 8.190 nan 0.000 0.452 564 L N -0.316 120.773 121.223 -0.223 0.000 2.131 564 L HA -0.178 4.161 4.340 -0.002 0.000 0.210 564 L C 2.357 179.258 176.870 0.051 0.000 1.092 564 L CA 1.396 56.007 54.840 -0.382 0.000 0.759 564 L CB -0.721 40.449 42.059 -1.482 0.000 0.903 564 L HN 0.354 nan 8.230 nan 0.000 0.435 565 D N -0.985 119.500 120.400 0.142 0.000 2.097 565 D HA -0.237 4.402 4.640 -0.002 0.000 0.195 565 D C 1.980 178.484 176.300 0.339 0.000 0.989 565 D CA 1.368 55.590 54.000 0.369 0.000 0.827 565 D CB -0.238 40.715 40.800 0.256 0.000 0.966 565 D HN 0.465 nan 8.370 nan 0.000 0.456 566 H N -0.674 118.485 119.070 0.149 0.000 2.353 566 H HA -0.155 4.400 4.556 -0.002 0.000 0.300 566 H C 2.207 177.617 175.328 0.136 0.000 1.090 566 H CA 1.037 57.155 56.048 0.117 0.000 1.327 566 H CB -0.110 29.706 29.762 0.091 0.000 1.383 566 H HN 0.110 nan 8.280 nan 0.000 0.508 567 F N 0.556 120.512 119.950 0.011 0.000 2.146 567 F HA -0.180 4.346 4.527 -0.002 0.000 0.298 567 F C 2.026 177.905 175.800 0.132 0.000 1.096 567 F CA 1.103 59.079 58.000 -0.039 0.000 1.275 567 F CB -0.867 38.121 39.000 -0.020 0.000 1.008 567 F HN 0.094 nan 8.300 nan 0.000 0.480 568 F N 0.542 120.282 119.950 -0.350 0.000 2.206 568 F HA -0.047 4.479 4.527 -0.002 0.000 0.298 568 F C 2.829 178.531 175.800 -0.164 0.000 1.090 568 F CA 1.406 59.221 58.000 -0.309 0.000 1.323 568 F CB -1.028 38.051 39.000 0.133 0.000 1.028 568 F HN 0.156 nan 8.300 nan 0.000 0.492 569 S N -0.251 115.403 115.700 -0.077 0.000 2.368 569 S HA -0.193 4.276 4.470 -0.002 0.000 0.225 569 S C 1.899 176.368 174.600 -0.217 0.000 1.030 569 S CA 1.848 59.977 58.200 -0.117 0.000 0.999 569 S CB -0.520 62.712 63.200 0.053 0.000 0.844 569 S HN 0.427 nan 8.310 nan 0.000 0.459 570 D N -0.067 120.192 120.400 -0.234 0.000 2.183 570 D HA -0.025 4.614 4.640 -0.002 0.000 0.203 570 D C 1.574 177.714 176.300 -0.268 0.000 0.969 570 D CA 0.757 54.609 54.000 -0.246 0.000 0.842 570 D CB -0.369 40.262 40.800 -0.282 0.000 0.957 570 D HN 0.503 nan 8.370 nan 0.000 0.484 571 F N 1.993 121.629 119.950 -0.523 0.000 2.113 571 F HA -0.189 4.337 4.527 -0.002 0.000 0.297 571 F C 2.519 178.088 175.800 -0.385 0.000 1.103 571 F CA 1.972 59.690 58.000 -0.469 0.000 1.248 571 F CB -0.633 37.925 39.000 -0.737 0.000 0.999 571 F HN -0.063 nan 8.300 nan 0.000 0.475 572 T N -1.936 112.181 114.554 -0.728 0.000 2.951 572 T HA -0.197 4.152 4.350 -0.002 0.000 0.268 572 T C 1.948 176.370 174.700 -0.464 0.000 1.073 572 T CA 1.297 62.989 62.100 -0.680 0.000 1.134 572 T CB -0.696 67.791 68.868 -0.634 0.000 0.884 572 T HN 0.550 nan 8.240 nan 0.000 0.479 573 Q N 0.807 120.382 119.800 -0.375 0.000 2.084 573 Q HA -0.183 4.156 4.340 -0.002 0.000 0.202 573 Q C 2.517 178.323 176.000 -0.323 0.000 0.978 573 Q CA 1.501 57.136 55.803 -0.279 0.000 0.844 573 Q CB -0.197 28.413 28.738 -0.213 0.000 0.898 573 Q HN 0.692 nan 8.270 nan 0.000 0.426 574 Q N -0.088 119.478 119.800 -0.389 0.000 2.046 574 Q HA -0.153 4.186 4.340 -0.002 0.000 0.200 574 Q C 2.124 177.752 176.000 -0.619 0.000 0.975 574 Q CA 1.261 56.779 55.803 -0.474 0.000 0.836 574 Q CB -0.102 28.398 28.738 -0.397 0.000 0.896 574 Q HN 0.327 nan 8.270 nan 0.000 0.428 575 L N 1.126 121.997 121.223 -0.587 0.000 2.191 575 L HA -0.180 4.159 4.340 -0.002 0.000 0.212 575 L C 1.333 178.025 176.870 -0.297 0.000 1.103 575 L CA 1.720 56.303 54.840 -0.429 0.000 0.769 575 L CB -0.293 41.480 42.059 -0.478 0.000 0.908 575 L HN 0.128 nan 8.230 nan 0.000 0.438 576 D N -0.254 119.975 120.400 -0.286 0.000 2.103 576 D HA -0.156 4.483 4.640 -0.002 0.000 0.199 576 D C 2.058 178.245 176.300 -0.188 0.000 0.978 576 D CA 1.180 55.064 54.000 -0.193 0.000 0.829 576 D CB 0.007 40.706 40.800 -0.168 0.000 0.981 576 D HN 0.393 nan 8.370 nan 0.000 0.464 577 K N 0.883 121.144 120.400 -0.231 0.000 2.103 577 K HA -0.099 4.220 4.320 -0.002 0.000 0.207 577 K C 2.097 178.571 176.600 -0.210 0.000 1.048 577 K CA 1.168 57.329 56.287 -0.209 0.000 0.930 577 K CB -0.080 32.278 32.500 -0.236 0.000 0.716 577 K HN 0.014 nan 8.250 nan 0.000 0.444 578 A N 1.573 124.220 122.820 -0.287 0.000 2.015 578 A HA -0.164 4.155 4.320 -0.002 0.000 0.219 578 A C 1.742 179.258 177.584 -0.114 0.000 1.163 578 A CA 1.252 53.145 52.037 -0.240 0.000 0.646 578 A CB -0.238 18.541 19.000 -0.369 0.000 0.806 578 A HN 0.311 nan 8.150 nan 0.000 0.448 579 E N 0.291 120.431 120.200 -0.099 0.000 2.285 579 E HA -0.047 4.302 4.350 -0.002 0.000 0.194 579 E C 0.340 176.913 176.600 -0.045 0.000 0.997 579 E CA 0.256 56.626 56.400 -0.050 0.000 0.845 579 E CB 0.029 29.703 29.700 -0.044 0.000 0.782 579 E HN 0.588 nan 8.360 nan 0.000 0.491 580 K N 1.542 121.904 120.400 -0.063 0.000 2.156 580 K HA 0.049 4.368 4.320 -0.002 0.000 0.242 580 K C -0.005 176.572 176.600 -0.039 0.000 1.033 580 K CA -0.361 55.895 56.287 -0.051 0.000 0.878 580 K CB 0.289 32.751 32.500 -0.064 0.000 1.057 580 K HN -0.092 nan 8.250 nan 0.000 0.505 581 D N 1.658 122.040 120.400 -0.031 0.000 2.357 581 D HA 0.011 4.649 4.640 -0.002 0.000 0.242 581 D C -1.478 174.806 176.300 -0.027 0.000 1.153 581 D CA -1.735 52.252 54.000 -0.022 0.000 0.918 581 D CB 0.282 41.072 40.800 -0.017 0.000 1.181 581 D HN 0.257 nan 8.370 nan 0.000 0.435 582 P HA -0.138 nan 4.420 nan 0.000 0.222 582 P C 0.758 178.044 177.300 -0.024 0.000 1.147 582 P CA 1.085 64.172 63.100 -0.022 0.000 0.790 582 P CB 0.300 31.993 31.700 -0.012 0.000 0.780 583 E N 0.470 120.658 120.200 -0.020 0.000 2.511 583 E HA -0.086 4.263 4.350 -0.002 0.000 0.196 583 E C 1.018 177.602 176.600 -0.026 0.000 1.066 583 E CA 0.611 56.999 56.400 -0.020 0.000 0.871 583 E CB -0.432 29.259 29.700 -0.015 0.000 0.863 583 E HN 0.434 nan 8.360 nan 0.000 0.520 584 E N 0.165 120.346 120.200 -0.032 0.000 2.498 584 E HA 0.217 4.566 4.350 -0.002 0.000 0.203 584 E C 0.432 177.002 176.600 -0.050 0.000 1.013 584 E CA 0.208 56.585 56.400 -0.039 0.000 0.927 584 E CB 0.793 30.469 29.700 -0.040 0.000 1.012 584 E HN 0.377 nan 8.360 nan 0.000 0.482 585 G N 1.377 110.148 108.800 -0.049 0.000 2.141 585 G HA2 -0.187 3.771 3.960 -0.002 0.000 0.195 585 G HA3 -0.187 3.771 3.960 -0.002 0.000 0.195 585 G C 0.374 175.227 174.900 -0.078 0.000 1.012 585 G CA -0.321 44.742 45.100 -0.061 0.000 0.696 585 G HN 0.418 nan 8.290 nan 0.000 0.508 586 G N -0.951 107.810 108.800 -0.066 0.000 2.543 586 G HA2 0.625 4.584 3.960 -0.002 0.000 0.290 586 G HA3 0.625 4.584 3.960 -0.002 0.000 0.290 586 G C 0.510 175.375 174.900 -0.059 0.000 1.310 586 G CA -0.237 44.818 45.100 -0.076 0.000 1.025 586 G HN 0.783 nan 8.290 nan 0.000 0.502 587 M N 0.129 119.699 119.600 -0.050 0.000 2.248 587 M HA 0.206 4.685 4.480 -0.002 0.000 0.345 587 M C 0.476 176.777 176.300 0.001 0.000 1.243 587 M CA 0.019 55.309 55.300 -0.017 0.000 1.090 587 M CB 0.401 33.011 32.600 0.017 0.000 1.683 587 M HN 0.395 nan 8.290 nan 0.000 0.450 588 R N 5.155 125.660 120.500 0.008 0.000 2.442 588 R HA 0.277 4.616 4.340 -0.002 0.000 0.291 588 R C -2.417 173.900 176.300 0.027 0.000 1.069 588 R CA -1.207 54.901 56.100 0.014 0.000 1.022 588 R CB -0.217 30.092 30.300 0.015 0.000 0.976 588 R HN 0.423 nan 8.270 nan 0.000 0.443 589 P HA 0.020 nan 4.420 nan 0.000 0.279 589 P C -0.881 176.442 177.300 0.038 0.000 1.239 589 P CA -0.441 62.680 63.100 0.035 0.000 0.789 589 P CB 0.587 32.305 31.700 0.029 0.000 0.933 590 N N 3.036 121.764 118.700 0.047 0.000 2.971 590 N HA -0.001 4.738 4.740 -0.002 0.000 0.294 590 N C -0.522 175.012 175.510 0.039 0.000 1.210 590 N CA -0.098 52.980 53.050 0.047 0.000 1.157 590 N CB -0.038 38.484 38.487 0.058 0.000 1.450 590 N HN 0.314 nan 8.380 nan 0.000 0.527 591 Q N 1.334 121.154 119.800 0.032 0.000 2.433 591 Q HA 0.328 4.667 4.340 -0.002 0.000 0.279 591 Q C -0.966 175.048 176.000 0.024 0.000 1.105 591 Q CA -0.768 55.052 55.803 0.027 0.000 0.815 591 Q CB 2.308 31.060 28.738 0.024 0.000 1.403 591 Q HN 0.367 nan 8.270 nan 0.000 0.435 592 M N 1.430 121.043 119.600 0.021 0.000 1.960 592 M HA 0.241 4.720 4.480 -0.002 0.000 0.271 592 M C -1.656 174.653 176.300 0.015 0.000 0.862 592 M CA -0.467 54.844 55.300 0.018 0.000 0.854 592 M CB 0.796 33.407 32.600 0.019 0.000 1.575 592 M HN 0.285 nan 8.290 nan 0.000 0.375 593 V N 5.655 125.577 119.914 0.014 0.000 2.557 593 V HA -0.012 4.106 4.120 -0.002 0.000 0.301 593 V C 1.329 177.429 176.094 0.010 0.000 1.026 593 V CA -0.033 62.274 62.300 0.012 0.000 1.137 593 V CB -0.869 30.960 31.823 0.010 0.000 0.917 593 V HN 0.924 nan 8.190 nan 0.000 0.484 594 L N 3.890 125.119 121.223 0.010 0.000 2.289 594 L HA 0.082 4.421 4.340 -0.002 0.000 0.242 594 L C 0.857 177.731 176.870 0.008 0.000 1.254 594 L CA 0.014 54.859 54.840 0.009 0.000 0.809 594 L CB -0.475 41.589 42.059 0.008 0.000 1.079 594 L HN 0.576 nan 8.230 nan 0.000 0.636 595 T N 0.000 114.558 114.554 0.007 0.000 3.816 595 T HA 0.000 4.349 4.350 -0.002 0.000 0.228 595 T CA 0.000 62.104 62.100 0.007 0.000 1.349 595 T CB 0.000 68.872 68.868 0.006 0.000 0.612 595 T HN 0.000 nan 8.240 nan 0.000 0.658