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 1mw9_1_X DATA FIRST_RESID 2 DATA SEQUENCE GKALVIVESP AKAKTINKYL GSDYVVKSSV GHIRDLPTXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XERGALVNRM 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 XXXREAIRPS DVNVMAESLK DMEADAQKLY QLIWRQFVAC DATA SEQUENCE QMTPAKYDST TLTVGAGDFR LKARGRILRF DGWTKVMPAL XXXXEDRILP DATA SEQUENCE AVNKGDALTL VELTPAQHFT KPPARFSEAS LVKELEKRGI GRPSTYASII DATA SEQUENCE STIQDRGYVR VENRRFYAEK MGEIVTDRLE ENFRELMNYD FTAQMENNLD DATA SEQUENCE QVANHEAEWK AVLDHFFSDF TQQLDKAEKD PEEGGMRPNQ M 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 0.000 174.885 174.900 -0.025 0.000 0.946 2 G CA 0.000 45.089 45.100 -0.019 0.000 0.502 3 K N 0.323 120.705 120.400 -0.030 0.000 2.229 3 K HA 0.535 4.853 4.320 -0.002 0.000 0.250 3 K C 0.588 177.180 176.600 -0.013 0.000 1.016 3 K CA 0.455 56.712 56.287 -0.050 0.000 0.866 3 K CB 0.583 33.059 32.500 -0.040 0.000 1.028 3 K HN 0.264 nan 8.250 nan 0.000 0.514 4 A N 0.929 123.738 122.820 -0.018 0.000 2.312 4 A HA 0.438 4.756 4.320 -0.002 0.000 0.328 4 A C -1.118 176.594 177.584 0.214 0.000 1.158 4 A CA -0.654 51.473 52.037 0.151 0.000 0.821 4 A CB 0.644 19.812 19.000 0.281 0.000 1.170 4 A HN 0.488 nan 8.150 nan 0.000 0.490 5 L N 2.981 124.342 121.223 0.231 0.000 2.282 5 L HA 0.648 4.987 4.340 -0.002 0.000 0.288 5 L C -0.849 176.211 176.870 0.317 0.000 1.033 5 L CA -0.084 54.874 54.840 0.197 0.000 0.807 5 L CB 1.521 43.632 42.059 0.086 0.000 1.209 5 L HN 0.378 nan 8.230 nan 0.000 0.423 6 V N 6.965 127.053 119.914 0.290 0.000 2.448 6 V HA 0.475 4.594 4.120 -0.002 0.000 0.295 6 V C -0.185 176.035 176.094 0.211 0.000 1.025 6 V CA -0.521 61.975 62.300 0.327 0.000 0.859 6 V CB 1.563 33.560 31.823 0.289 0.000 0.988 6 V HN 0.745 nan 8.190 nan 0.000 0.431 7 I N 6.482 127.176 120.570 0.207 0.000 2.404 7 I HA 0.769 4.937 4.170 -0.002 0.000 0.293 7 I C -0.554 175.648 176.117 0.141 0.000 0.992 7 I CA -0.534 60.852 61.300 0.143 0.000 1.149 7 I CB 1.642 39.712 38.000 0.116 0.000 1.315 7 I HN 0.577 nan 8.210 nan 0.000 0.446 8 V N 2.690 122.671 119.914 0.112 0.000 3.074 8 V HA 0.574 4.693 4.120 -0.002 0.000 0.314 8 V C 0.265 176.404 176.094 0.076 0.000 1.117 8 V CA -0.517 61.851 62.300 0.113 0.000 1.014 8 V CB 1.715 33.612 31.823 0.124 0.000 1.057 8 V HN 0.792 nan 8.190 nan 0.000 0.438 9 E N 1.493 121.736 120.200 0.073 0.000 2.285 9 E HA 0.116 4.465 4.350 -0.002 0.000 0.194 9 E C 0.847 177.488 176.600 0.068 0.000 0.997 9 E CA 1.152 57.585 56.400 0.056 0.000 0.845 9 E CB 0.003 29.733 29.700 0.050 0.000 0.782 9 E HN 0.963 nan 8.360 nan 0.000 0.491 10 S N -1.298 114.443 115.700 0.068 0.000 2.595 10 S HA 0.356 4.825 4.470 -0.002 0.000 0.281 10 S C -2.269 172.351 174.600 0.033 0.000 1.117 10 S CA -1.542 56.691 58.200 0.056 0.000 0.873 10 S CB 2.227 65.467 63.200 0.067 0.000 1.108 10 S HN -0.256 nan 8.310 nan 0.000 0.477 11 P HA -0.008 nan 4.420 nan 0.000 0.219 11 P C 1.453 178.745 177.300 -0.013 0.000 1.150 11 P CA 1.529 64.632 63.100 0.004 0.000 0.814 11 P CB -0.238 31.465 31.700 0.005 0.000 0.787 12 A N 0.927 123.741 122.820 -0.009 0.000 1.873 12 A HA -0.162 4.157 4.320 -0.002 0.000 0.215 12 A C 2.348 179.897 177.584 -0.058 0.000 1.186 12 A CA 1.638 53.655 52.037 -0.032 0.000 0.616 12 A CB -1.109 17.881 19.000 -0.018 0.000 0.823 12 A HN 0.092 nan 8.150 nan 0.000 0.442 13 K N -0.458 119.922 120.400 -0.033 0.000 2.057 13 K HA -0.064 4.254 4.320 -0.002 0.000 0.207 13 K C 2.323 178.892 176.600 -0.051 0.000 1.049 13 K CA 1.039 57.298 56.287 -0.046 0.000 0.931 13 K CB -0.305 32.211 32.500 0.027 0.000 0.714 13 K HN 0.443 nan 8.250 nan 0.000 0.440 14 A N 1.765 124.568 122.820 -0.027 0.000 1.883 14 A HA -0.240 4.079 4.320 -0.002 0.000 0.217 14 A C 2.036 179.572 177.584 -0.081 0.000 1.186 14 A CA 1.807 53.823 52.037 -0.035 0.000 0.624 14 A CB -0.404 18.588 19.000 -0.013 0.000 0.822 14 A HN 0.238 nan 8.150 nan 0.000 0.444 15 K N -1.053 119.296 120.400 -0.086 0.000 2.026 15 K HA -0.136 4.183 4.320 -0.002 0.000 0.208 15 K C 2.045 178.540 176.600 -0.175 0.000 1.048 15 K CA 1.915 58.133 56.287 -0.115 0.000 0.929 15 K CB -0.311 32.131 32.500 -0.096 0.000 0.713 15 K HN 0.465 nan 8.250 nan 0.000 0.439 16 T N 1.428 115.874 114.554 -0.181 0.000 2.737 16 T HA -0.103 4.246 4.350 -0.002 0.000 0.265 16 T C 1.773 176.306 174.700 -0.278 0.000 1.038 16 T CA 1.304 63.264 62.100 -0.234 0.000 1.144 16 T CB -0.141 68.605 68.868 -0.203 0.000 0.866 16 T HN 0.257 nan 8.240 nan 0.000 0.434 17 I N 1.344 121.792 120.570 -0.203 0.000 2.493 17 I HA -0.162 4.007 4.170 -0.002 0.000 0.254 17 I C 2.229 178.186 176.117 -0.267 0.000 1.160 17 I CA 1.035 62.215 61.300 -0.201 0.000 1.445 17 I CB -0.102 37.792 38.000 -0.176 0.000 1.086 17 I HN 0.153 nan 8.210 nan 0.000 0.433 18 N N 1.244 119.795 118.700 -0.249 0.000 2.289 18 N HA -0.197 4.542 4.740 -0.002 0.000 0.184 18 N C 1.630 176.956 175.510 -0.306 0.000 1.016 18 N CA 1.235 54.145 53.050 -0.233 0.000 0.872 18 N CB -0.015 38.375 38.487 -0.163 0.000 0.973 18 N HN 0.280 nan 8.380 nan 0.000 0.433 19 K N -1.040 119.072 120.400 -0.479 0.000 2.283 19 K HA -0.112 4.206 4.320 -0.002 0.000 0.202 19 K C 0.268 176.476 176.600 -0.653 0.000 1.048 19 K CA 0.889 56.794 56.287 -0.638 0.000 0.948 19 K CB 0.014 31.952 32.500 -0.936 0.000 0.742 19 K HN 0.400 nan 8.250 nan 0.000 0.458 20 Y N 0.027 120.205 120.300 -0.203 0.000 2.584 20 Y HA 0.316 4.865 4.550 -0.002 0.000 0.254 20 Y C 0.059 175.766 175.900 -0.322 0.000 1.177 20 Y CA -0.408 57.555 58.100 -0.229 0.000 1.216 20 Y CB 0.370 38.685 38.460 -0.241 0.000 1.172 20 Y HN -0.175 nan 8.280 nan 0.000 0.529 21 L N -0.153 120.917 121.223 -0.254 0.000 2.362 21 L HA 0.678 5.017 4.340 -0.002 0.000 0.275 21 L C 0.923 177.732 176.870 -0.103 0.000 0.998 21 L CA -0.993 53.622 54.840 -0.374 0.000 0.820 21 L CB 1.780 43.455 42.059 -0.640 0.000 1.270 21 L HN 0.201 nan 8.230 nan 0.000 0.415 22 G N 0.452 109.291 108.800 0.065 0.000 2.583 22 G HA2 0.099 4.058 3.960 -0.002 0.000 0.275 22 G HA3 0.099 4.058 3.960 -0.002 0.000 0.275 22 G C 1.045 176.003 174.900 0.097 0.000 1.342 22 G CA 0.260 45.414 45.100 0.090 0.000 1.030 22 G HN 0.741 nan 8.290 nan 0.000 0.520 23 S N -1.074 114.644 115.700 0.030 0.000 2.474 23 S HA -0.090 4.379 4.470 -0.002 0.000 0.235 23 S C 1.245 175.828 174.600 -0.027 0.000 0.997 23 S CA 1.491 59.692 58.200 0.002 0.000 0.949 23 S CB -0.026 63.165 63.200 -0.014 0.000 0.766 23 S HN 0.490 nan 8.310 nan 0.000 0.517 24 D N 0.277 120.626 120.400 -0.085 0.000 2.378 24 D HA 0.086 4.725 4.640 -0.002 0.000 0.227 24 D C -0.603 175.482 176.300 -0.358 0.000 1.012 24 D CA 0.603 54.459 54.000 -0.239 0.000 0.905 24 D CB -0.048 40.537 40.800 -0.359 0.000 0.895 24 D HN 0.507 nan 8.370 nan 0.000 0.532 25 Y N -0.268 120.002 120.300 -0.050 0.000 2.393 25 Y HA 0.382 4.930 4.550 -0.002 0.000 0.341 25 Y C 0.104 175.982 175.900 -0.036 0.000 0.988 25 Y CA -0.955 57.115 58.100 -0.050 0.000 1.078 25 Y CB 2.060 40.429 38.460 -0.151 0.000 1.203 25 Y HN -0.403 nan 8.280 nan 0.000 0.453 26 V N 4.663 124.668 119.914 0.153 0.000 2.350 26 V HA 0.348 4.467 4.120 -0.002 0.000 0.285 26 V C -0.540 175.612 176.094 0.097 0.000 1.014 26 V CA -0.876 61.477 62.300 0.088 0.000 0.831 26 V CB 1.176 33.035 31.823 0.061 0.000 1.000 26 V HN 0.535 nan 8.190 nan 0.000 0.433 27 V N 4.993 124.940 119.914 0.055 0.000 2.465 27 V HA 0.594 4.713 4.120 -0.002 0.000 0.279 27 V C -0.011 176.105 176.094 0.038 0.000 1.045 27 V CA -0.511 61.817 62.300 0.046 0.000 0.938 27 V CB 1.654 33.473 31.823 -0.007 0.000 0.986 27 V HN 0.814 nan 8.190 nan 0.000 0.467 28 K N 2.540 122.973 120.400 0.055 0.000 2.468 28 K HA 0.540 4.858 4.320 -0.002 0.000 0.252 28 K C -0.566 176.063 176.600 0.048 0.000 0.932 28 K CA -0.189 56.124 56.287 0.043 0.000 0.794 28 K CB 2.109 34.636 32.500 0.045 0.000 1.241 28 K HN 0.681 nan 8.250 nan 0.000 0.428 29 S N 1.384 117.106 115.700 0.036 0.000 2.562 29 S HA 0.216 4.684 4.470 -0.002 0.000 0.275 29 S C 0.543 175.166 174.600 0.038 0.000 1.281 29 S CA -0.007 58.216 58.200 0.039 0.000 1.045 29 S CB 0.614 63.832 63.200 0.030 0.000 0.962 29 S HN 0.647 nan 8.310 nan 0.000 0.503 30 S N 2.785 118.510 115.700 0.041 0.000 2.593 30 S HA 0.089 4.558 4.470 -0.002 0.000 0.217 30 S C 0.626 175.248 174.600 0.037 0.000 0.966 30 S CA 0.184 58.405 58.200 0.035 0.000 0.914 30 S CB -0.673 62.543 63.200 0.028 0.000 0.776 30 S HN 1.383 nan 8.310 nan 0.000 0.523 31 V N 0.812 120.751 119.914 0.041 0.000 5.767 31 V HA -0.058 4.061 4.120 -0.002 0.000 0.311 31 V C 1.202 177.334 176.094 0.064 0.000 0.532 31 V CA 0.579 62.906 62.300 0.045 0.000 0.659 31 V CB -2.725 29.118 31.823 0.034 0.000 0.353 31 V HN 1.442 nan 8.190 nan 0.000 1.082 32 G N -0.712 108.139 108.800 0.084 0.000 2.512 32 G HA2 -0.083 3.875 3.960 -0.002 0.000 0.210 32 G HA3 -0.083 3.875 3.960 -0.002 0.000 0.210 32 G C -0.595 174.399 174.900 0.157 0.000 1.295 32 G CA 0.136 45.328 45.100 0.154 0.000 0.934 32 G HN 1.148 nan 8.290 nan 0.000 0.554 33 H N -0.417 118.654 119.070 0.003 0.000 2.803 33 H HA 0.530 5.085 4.556 -0.002 0.000 0.330 33 H C 1.524 176.824 175.328 -0.047 0.000 1.057 33 H CA 0.357 56.391 56.048 -0.025 0.000 1.458 33 H CB 1.217 30.957 29.762 -0.037 0.000 1.470 33 H HN 0.581 nan 8.280 nan 0.000 0.560 34 I N 1.421 122.002 120.570 0.019 0.000 2.867 34 I HA 0.092 4.261 4.170 -0.002 0.000 0.265 34 I C 0.546 176.622 176.117 -0.067 0.000 1.162 34 I CA 0.507 61.797 61.300 -0.017 0.000 1.471 34 I CB 0.217 38.203 38.000 -0.024 0.000 1.123 34 I HN 0.392 nan 8.210 nan 0.000 0.440 35 R N 0.260 120.651 120.500 -0.182 0.000 2.698 35 R HA 0.351 4.690 4.340 -0.002 0.000 0.275 35 R C -1.724 174.261 176.300 -0.524 0.000 1.001 35 R CA -0.515 55.419 56.100 -0.277 0.000 0.896 35 R CB 1.566 31.717 30.300 -0.248 0.000 1.218 35 R HN 0.005 nan 8.270 nan 0.000 0.462 36 D N 1.692 121.961 120.400 -0.217 0.000 2.792 36 D HA 0.259 4.898 4.640 -0.002 0.000 0.335 36 D C -0.950 175.499 176.300 0.249 0.000 1.353 36 D CA -0.506 53.473 54.000 -0.035 0.000 0.839 36 D CB 1.045 41.842 40.800 -0.005 0.000 1.396 36 D HN 0.379 nan 8.370 nan 0.000 0.479 37 L N 1.154 122.558 121.223 0.301 0.000 2.473 37 L HA 0.306 4.645 4.340 -0.002 0.000 0.268 37 L C -1.712 175.199 176.870 0.068 0.000 1.215 37 L CA -1.227 53.710 54.840 0.162 0.000 0.823 37 L CB 0.128 42.253 42.059 0.110 0.000 1.099 37 L HN 0.274 nan 8.230 nan 0.000 0.483 38 P HA 0.080 nan 4.420 nan 0.000 0.269 38 P C -0.662 176.684 177.300 0.077 0.000 1.209 38 P CA 0.072 63.197 63.100 0.042 0.000 0.776 38 P CB 0.653 32.384 31.700 0.053 0.000 0.876 64 R N 0.296 120.730 120.500 -0.111 0.000 2.083 64 R HA -0.086 4.252 4.340 -0.002 0.000 0.237 64 R C 1.935 178.179 176.300 -0.094 0.000 1.137 64 R CA 2.499 58.488 56.100 -0.186 0.000 0.951 64 R CB -1.092 28.953 30.300 -0.425 0.000 0.851 64 R HN 0.627 nan 8.270 nan 0.000 0.434 65 G N -0.139 108.609 108.800 -0.088 0.000 2.440 65 G HA2 -0.307 3.652 3.960 -0.002 0.000 0.218 65 G HA3 -0.307 3.652 3.960 -0.002 0.000 0.218 65 G C 1.520 176.412 174.900 -0.014 0.000 1.154 65 G CA 0.865 45.930 45.100 -0.058 0.000 0.767 65 G HN 0.515 nan 8.290 nan 0.000 0.552 66 A N 0.251 123.074 122.820 0.005 0.000 1.930 66 A HA 0.152 4.471 4.320 -0.002 0.000 0.217 66 A C 2.352 179.984 177.584 0.080 0.000 1.175 66 A CA 1.285 53.345 52.037 0.038 0.000 0.627 66 A CB -0.368 18.658 19.000 0.044 0.000 0.815 66 A HN 0.384 nan 8.150 nan 0.000 0.443 67 L N -0.140 121.140 121.223 0.094 0.000 1.994 67 L HA -0.154 4.185 4.340 -0.002 0.000 0.208 67 L C 2.433 179.392 176.870 0.149 0.000 1.071 67 L CA 1.699 56.636 54.840 0.162 0.000 0.745 67 L CB -0.296 41.882 42.059 0.197 0.000 0.892 67 L HN 0.256 nan 8.230 nan 0.000 0.431 68 V N 0.385 120.370 119.914 0.118 0.000 2.407 68 V HA -0.326 3.793 4.120 -0.002 0.000 0.248 68 V C 2.074 178.177 176.094 0.015 0.000 1.055 68 V CA 2.335 64.676 62.300 0.068 0.000 1.049 68 V CB -0.920 30.934 31.823 0.053 0.000 0.662 68 V HN 0.553 nan 8.190 nan 0.000 0.455 69 N N -0.367 118.348 118.700 0.026 0.000 2.120 69 N HA -0.151 4.588 4.740 -0.002 0.000 0.188 69 N C 2.074 177.626 175.510 0.070 0.000 1.024 69 N CA 1.041 54.109 53.050 0.030 0.000 0.852 69 N CB -0.124 38.377 38.487 0.024 0.000 1.003 69 N HN 0.456 nan 8.380 nan 0.000 0.424 70 R N 0.573 121.137 120.500 0.106 0.000 2.066 70 R HA 0.026 4.364 4.340 -0.002 0.000 0.232 70 R C 2.223 178.565 176.300 0.070 0.000 1.131 70 R CA 1.087 57.293 56.100 0.177 0.000 0.955 70 R CB -0.160 30.323 30.300 0.305 0.000 0.851 70 R HN 0.291 nan 8.270 nan 0.000 0.432 71 M N -0.943 118.616 119.600 -0.069 0.000 2.200 71 M HA 0.023 4.502 4.480 -0.002 0.000 0.265 71 M C 1.364 177.500 176.300 -0.273 0.000 1.066 71 M CA 1.532 56.609 55.300 -0.373 0.000 1.127 71 M CB 0.022 32.453 32.600 -0.281 0.000 1.379 71 M HN 0.530 nan 8.290 nan 0.000 0.420 72 G N 0.692 109.403 108.800 -0.148 0.000 2.143 72 G HA2 -0.194 3.765 3.960 -0.002 0.000 0.249 72 G HA3 -0.194 3.765 3.960 -0.002 0.000 0.249 72 G C -0.075 174.663 174.900 -0.270 0.000 0.981 72 G CA 0.026 45.048 45.100 -0.130 0.000 0.665 72 G HN 0.364 nan 8.290 nan 0.000 0.528 73 V N 0.070 119.793 119.914 -0.318 0.000 2.841 73 V HA 0.638 4.757 4.120 -0.002 0.000 0.310 73 V C -1.200 174.713 176.094 -0.301 0.000 1.090 73 V CA -0.838 61.195 62.300 -0.446 0.000 0.930 73 V CB 2.152 33.532 31.823 -0.739 0.000 1.014 73 V HN 0.202 nan 8.190 nan 0.000 0.425 74 D N 4.711 124.928 120.400 -0.303 0.000 2.462 74 D HA 0.422 5.061 4.640 -0.002 0.000 0.249 74 D C -1.981 173.881 176.300 -0.731 0.000 1.117 74 D CA -1.947 51.880 54.000 -0.289 0.000 0.900 74 D CB 2.377 43.108 40.800 -0.114 0.000 1.039 74 D HN 0.156 nan 8.370 nan 0.000 0.516 75 P HA -0.040 nan 4.420 nan 0.000 0.219 75 P C 1.116 177.427 177.300 -1.649 0.000 1.146 75 P CA 0.793 62.419 63.100 -2.456 0.000 0.808 75 P CB 0.156 29.990 31.700 -3.110 0.000 0.779 76 W N -2.208 118.732 121.300 -0.600 0.000 3.003 76 W HA 0.101 4.760 4.660 -0.002 0.000 0.257 76 W C 0.322 176.628 176.519 -0.355 0.000 1.308 76 W CA 0.515 57.666 57.345 -0.322 0.000 1.529 76 W CB -0.606 28.789 29.460 -0.108 0.000 1.115 76 W HN 0.206 nan 8.180 nan 0.000 0.659 77 H N 0.292 119.242 119.070 -0.200 0.000 2.500 77 H HA 0.148 4.703 4.556 -0.002 0.000 0.243 77 H C 0.323 175.531 175.328 -0.200 0.000 1.318 77 H CA -0.272 55.694 56.048 -0.137 0.000 1.077 77 H CB -0.676 29.045 29.762 -0.068 0.000 1.748 77 H HN -0.013 nan 8.280 nan 0.000 0.556 78 N N 1.069 119.617 118.700 -0.254 0.000 2.727 78 N HA -0.247 4.492 4.740 -0.002 0.000 0.249 78 N C -0.801 174.676 175.510 -0.056 0.000 1.048 78 N CA 0.557 53.509 53.050 -0.163 0.000 0.714 78 N CB -0.501 37.977 38.487 -0.014 0.000 0.959 78 N HN 0.743 nan 8.380 nan 0.000 0.544 79 W N -1.312 119.909 121.300 -0.133 0.000 4.141 79 W HA -0.230 4.429 4.660 -0.002 0.000 0.336 79 W C 0.547 177.077 176.519 0.019 0.000 1.258 79 W CA 0.752 58.033 57.345 -0.105 0.000 0.747 79 W CB -2.040 27.329 29.460 -0.151 0.000 2.338 79 W HN 0.376 nan 8.180 nan 0.000 1.410 80 E N 1.376 121.629 120.200 0.088 0.000 2.465 80 E HA 0.397 4.746 4.350 -0.002 0.000 0.260 80 E C 0.628 177.253 176.600 0.043 0.000 0.980 80 E CA 0.664 57.131 56.400 0.110 0.000 0.927 80 E CB 0.550 30.284 29.700 0.057 0.000 0.934 80 E HN 0.227 nan 8.360 nan 0.000 0.459 81 A N 4.234 127.101 122.820 0.078 0.000 2.354 81 A HA 0.402 4.721 4.320 -0.002 0.000 0.321 81 A C -1.344 176.186 177.584 -0.090 0.000 1.125 81 A CA -0.662 51.296 52.037 -0.131 0.000 0.799 81 A CB 1.253 20.102 19.000 -0.250 0.000 1.293 81 A HN 0.811 nan 8.150 nan 0.000 0.452 82 H N 0.663 119.558 119.070 -0.291 0.000 2.675 82 H HA 0.551 5.106 4.556 -0.002 0.000 0.258 82 H C -1.821 173.438 175.328 -0.115 0.000 1.271 82 H CA -0.638 55.329 56.048 -0.136 0.000 1.462 82 H CB -0.473 29.240 29.762 -0.082 0.000 1.467 82 H HN 0.490 nan 8.280 nan 0.000 0.501 83 Y N 1.589 121.858 120.300 -0.053 0.000 2.301 83 Y HA 0.351 4.900 4.550 -0.002 0.000 0.328 83 Y C 0.611 176.356 175.900 -0.259 0.000 1.242 83 Y CA -0.148 57.911 58.100 -0.069 0.000 1.323 83 Y CB 0.953 39.495 38.460 0.136 0.000 1.266 83 Y HN 0.539 nan 8.280 nan 0.000 0.527 84 E N 0.536 120.723 120.200 -0.023 0.000 2.314 84 E HA 0.413 4.762 4.350 -0.002 0.000 0.272 84 E C -1.404 175.177 176.600 -0.031 0.000 0.884 84 E CA -1.035 55.314 56.400 -0.085 0.000 0.753 84 E CB 2.503 32.129 29.700 -0.124 0.000 1.213 84 E HN 0.252 nan 8.360 nan 0.000 0.432 85 V N 3.602 123.501 119.914 -0.025 0.000 2.599 85 V HA -0.060 4.058 4.120 -0.002 0.000 0.300 85 V C 0.561 176.647 176.094 -0.014 0.000 1.034 85 V CA 0.011 62.297 62.300 -0.023 0.000 1.115 85 V CB -0.007 31.809 31.823 -0.012 0.000 0.934 85 V HN 0.534 nan 8.190 nan 0.000 0.485 86 L N 6.617 127.831 121.223 -0.014 0.000 2.483 86 L HA 0.223 4.562 4.340 -0.002 0.000 0.275 86 L C -1.922 174.951 176.870 0.004 0.000 1.220 86 L CA -1.118 53.721 54.840 -0.003 0.000 0.833 86 L CB -0.183 41.877 42.059 0.002 0.000 1.102 86 L HN 0.471 nan 8.230 nan 0.000 0.490 87 P HA 0.080 nan 4.420 nan 0.000 0.262 87 P C 0.707 178.014 177.300 0.011 0.000 1.182 87 P CA 0.947 64.053 63.100 0.011 0.000 0.761 87 P CB 0.464 32.172 31.700 0.012 0.000 0.795 88 G N 2.727 111.533 108.800 0.011 0.000 2.184 88 G HA2 -0.280 3.679 3.960 -0.002 0.000 0.264 88 G HA3 -0.280 3.679 3.960 -0.002 0.000 0.264 88 G C 1.024 175.931 174.900 0.011 0.000 0.975 88 G CA 0.074 45.180 45.100 0.011 0.000 0.642 88 G HN 0.482 nan 8.290 nan 0.000 0.536 89 K N 0.307 120.713 120.400 0.010 0.000 2.393 89 K HA 0.200 4.519 4.320 -0.002 0.000 0.193 89 K C 1.887 178.491 176.600 0.007 0.000 1.026 89 K CA 0.311 56.604 56.287 0.010 0.000 1.064 89 K CB 0.071 32.576 32.500 0.009 0.000 0.833 89 K HN 0.386 nan 8.250 nan 0.000 0.521 90 E N 1.375 121.579 120.200 0.007 0.000 2.118 90 E HA -0.205 4.143 4.350 -0.002 0.000 0.195 90 E C 1.826 178.430 176.600 0.008 0.000 0.992 90 E CA 1.061 57.465 56.400 0.007 0.000 0.804 90 E CB 0.082 29.788 29.700 0.009 0.000 0.741 90 E HN 0.317 nan 8.360 nan 0.000 0.458 91 K N 0.857 121.262 120.400 0.009 0.000 2.097 91 K HA -0.105 4.214 4.320 -0.002 0.000 0.206 91 K C 2.061 178.667 176.600 0.010 0.000 1.049 91 K CA 1.068 57.361 56.287 0.009 0.000 0.933 91 K CB 0.129 32.634 32.500 0.009 0.000 0.717 91 K HN -0.064 nan 8.250 nan 0.000 0.442 92 V N 0.759 120.680 119.914 0.011 0.000 2.427 92 V HA -0.202 3.916 4.120 -0.002 0.000 0.248 92 V C 2.326 178.427 176.094 0.012 0.000 1.051 92 V CA 1.342 63.650 62.300 0.013 0.000 1.048 92 V CB -0.109 31.723 31.823 0.015 0.000 0.666 92 V HN 0.146 nan 8.190 nan 0.000 0.456 93 V N -0.000 119.918 119.914 0.008 0.000 2.295 93 V HA -0.253 3.866 4.120 -0.002 0.000 0.246 93 V C 2.584 178.683 176.094 0.008 0.000 1.049 93 V CA 2.406 64.710 62.300 0.006 0.000 1.024 93 V CB -0.753 31.070 31.823 0.000 0.000 0.648 93 V HN 0.558 nan 8.190 nan 0.000 0.447 94 S N -0.631 115.074 115.700 0.008 0.000 2.368 94 S HA -0.272 4.196 4.470 -0.002 0.000 0.225 94 S C 2.020 176.626 174.600 0.009 0.000 1.030 94 S CA 1.867 60.072 58.200 0.008 0.000 0.999 94 S CB -0.326 62.879 63.200 0.008 0.000 0.844 94 S HN 0.771 nan 8.310 nan 0.000 0.459 95 E N 0.938 121.144 120.200 0.011 0.000 2.077 95 E HA -0.130 4.219 4.350 -0.002 0.000 0.193 95 E C 1.933 178.541 176.600 0.015 0.000 0.989 95 E CA 0.898 57.306 56.400 0.012 0.000 0.800 95 E CB -0.149 29.559 29.700 0.013 0.000 0.746 95 E HN 0.442 nan 8.360 nan 0.000 0.452 96 L N 0.395 121.628 121.223 0.018 0.000 2.109 96 L HA -0.123 4.216 4.340 -0.002 0.000 0.207 96 L C 2.614 179.496 176.870 0.020 0.000 1.086 96 L CA 1.067 55.922 54.840 0.024 0.000 0.760 96 L CB -0.268 41.809 42.059 0.030 0.000 0.910 96 L HN 0.055 nan 8.230 nan 0.000 0.437 97 K N 0.173 120.583 120.400 0.016 0.000 2.057 97 K HA -0.233 4.085 4.320 -0.002 0.000 0.207 97 K C 2.177 178.780 176.600 0.006 0.000 1.049 97 K CA 1.794 58.088 56.287 0.012 0.000 0.931 97 K CB -0.140 32.366 32.500 0.010 0.000 0.714 97 K HN 0.494 nan 8.250 nan 0.000 0.440 98 Q N 0.831 120.634 119.800 0.006 0.000 2.079 98 Q HA -0.122 4.217 4.340 -0.002 0.000 0.200 98 Q C 2.058 178.059 176.000 0.002 0.000 0.974 98 Q CA 1.168 56.973 55.803 0.003 0.000 0.840 98 Q CB -0.420 28.320 28.738 0.004 0.000 0.898 98 Q HN 0.243 nan 8.270 nan 0.000 0.430 99 L N 0.843 122.070 121.223 0.006 0.000 2.093 99 L HA -0.114 4.225 4.340 -0.002 0.000 0.208 99 L C 2.726 179.594 176.870 -0.002 0.000 1.085 99 L CA 0.919 55.763 54.840 0.007 0.000 0.755 99 L CB -0.606 41.464 42.059 0.018 0.000 0.904 99 L HN 0.383 nan 8.230 nan 0.000 0.435 100 A N -0.298 122.516 122.820 -0.009 0.000 1.930 100 A HA -0.170 4.148 4.320 -0.002 0.000 0.217 100 A C 2.148 179.706 177.584 -0.043 0.000 1.175 100 A CA 1.274 53.288 52.037 -0.038 0.000 0.627 100 A CB -0.298 18.681 19.000 -0.036 0.000 0.815 100 A HN 0.343 nan 8.150 nan 0.000 0.443 101 E N 0.381 120.566 120.200 -0.024 0.000 2.204 101 E HA -0.159 4.189 4.350 -0.002 0.000 0.195 101 E C 1.422 178.010 176.600 -0.020 0.000 0.990 101 E CA 1.197 57.584 56.400 -0.021 0.000 0.821 101 E CB -0.232 29.462 29.700 -0.011 0.000 0.750 101 E HN 0.684 nan 8.360 nan 0.000 0.477 102 K N 0.047 120.437 120.400 -0.016 0.000 2.374 102 K HA 0.239 4.558 4.320 -0.002 0.000 0.196 102 K C 0.546 177.138 176.600 -0.014 0.000 1.023 102 K CA 0.004 56.283 56.287 -0.012 0.000 1.103 102 K CB 0.859 33.355 32.500 -0.007 0.000 0.848 102 K HN -0.067 nan 8.250 nan 0.000 0.528 103 A N 1.143 123.950 122.820 -0.021 0.000 2.312 103 A HA 0.198 4.517 4.320 -0.002 0.000 0.326 103 A C 0.037 177.604 177.584 -0.027 0.000 1.172 103 A CA -0.621 51.405 52.037 -0.017 0.000 0.821 103 A CB 0.677 19.667 19.000 -0.017 0.000 1.166 103 A HN 0.005 nan 8.150 nan 0.000 0.493 104 D N -0.602 119.798 120.400 -0.001 0.000 2.289 104 D HA 0.060 4.699 4.640 -0.002 0.000 0.207 104 D C -0.116 176.212 176.300 0.046 0.000 0.966 104 D CA 1.520 55.526 54.000 0.010 0.000 0.868 104 D CB 0.185 40.995 40.800 0.017 0.000 0.943 104 D HN 0.683 nan 8.370 nan 0.000 0.514 105 H N -1.250 117.759 119.070 -0.101 0.000 3.046 105 H HA 0.466 5.021 4.556 -0.002 0.000 0.361 105 H C -1.432 173.769 175.328 -0.213 0.000 1.235 105 H CA -0.585 55.341 56.048 -0.202 0.000 1.146 105 H CB 1.457 31.093 29.762 -0.211 0.000 1.859 105 H HN -0.271 nan 8.280 nan 0.000 0.548 106 I N 3.814 123.888 120.570 -0.826 0.000 2.436 106 I HA 0.233 4.402 4.170 -0.002 0.000 0.289 106 I C -1.088 174.755 176.117 -0.457 0.000 1.010 106 I CA -0.706 60.304 61.300 -0.484 0.000 1.098 106 I CB 1.394 39.023 38.000 -0.618 0.000 1.266 106 I HN 0.494 nan 8.210 nan 0.000 0.434 107 Y N 6.113 126.454 120.300 0.069 0.000 2.334 107 Y HA 0.456 5.004 4.550 -0.002 0.000 0.336 107 Y C -0.189 175.787 175.900 0.126 0.000 0.960 107 Y CA -0.663 57.519 58.100 0.137 0.000 1.164 107 Y CB 1.342 39.980 38.460 0.298 0.000 1.155 107 Y HN 0.325 nan 8.280 nan 0.000 0.478 108 L N 4.155 125.496 121.223 0.197 0.000 2.295 108 L HA 0.460 4.799 4.340 -0.002 0.000 0.288 108 L C 0.556 177.492 176.870 0.109 0.000 1.079 108 L CA -0.411 54.512 54.840 0.138 0.000 0.830 108 L CB 0.679 42.785 42.059 0.078 0.000 1.200 108 L HN 0.789 nan 8.230 nan 0.000 0.438 109 A N 2.208 125.126 122.820 0.162 0.000 3.159 109 A HA 0.348 4.667 4.320 -0.002 0.000 0.301 109 A C 0.771 178.433 177.584 0.131 0.000 1.271 109 A CA -0.498 51.662 52.037 0.205 0.000 0.998 109 A CB -0.426 18.836 19.000 0.436 0.000 1.101 109 A HN 0.660 nan 8.150 nan 0.000 0.610 110 T N -1.950 112.604 114.554 -0.001 0.000 2.788 110 T HA 0.312 4.661 4.350 -0.002 0.000 0.287 110 T C -0.104 174.485 174.700 -0.185 0.000 1.007 110 T CA -0.599 61.475 62.100 -0.043 0.000 1.005 110 T CB 0.500 69.330 68.868 -0.063 0.000 1.012 110 T HN 0.303 nan 8.240 nan 0.000 0.530 111 D N 0.741 121.052 120.400 -0.148 0.000 2.419 111 D HA 0.083 4.722 4.640 -0.002 0.000 0.236 111 D C 1.462 177.488 176.300 -0.457 0.000 1.165 111 D CA -0.352 53.451 54.000 -0.328 0.000 0.882 111 D CB 0.543 41.256 40.800 -0.145 0.000 1.201 111 D HN 0.604 nan 8.370 nan 0.000 0.443 112 L N -0.397 120.392 121.223 -0.722 0.000 2.465 112 L HA 0.058 4.396 4.340 -0.002 0.000 0.224 112 L C 0.664 177.355 176.870 -0.299 0.000 1.145 112 L CA 0.552 55.086 54.840 -0.510 0.000 0.834 112 L CB -0.868 40.874 42.059 -0.528 0.000 0.944 112 L HN 0.187 nan 8.230 nan 0.000 0.451 113 D N -0.226 120.047 120.400 -0.211 0.000 2.414 113 D HA 0.028 4.667 4.640 -0.002 0.000 0.251 113 D C 1.085 177.334 176.300 -0.084 0.000 1.252 113 D CA -0.360 53.607 54.000 -0.055 0.000 0.999 113 D CB 0.526 41.380 40.800 0.091 0.000 1.093 113 D HN 0.079 nan 8.370 nan 0.000 0.515 114 R N -0.611 119.844 120.500 -0.074 0.000 2.096 114 R HA -0.136 4.203 4.340 -0.002 0.000 0.235 114 R C 2.132 178.374 176.300 -0.097 0.000 1.127 114 R CA 1.459 57.496 56.100 -0.106 0.000 0.968 114 R CB -0.255 29.974 30.300 -0.117 0.000 0.861 114 R HN 0.669 nan 8.270 nan 0.000 0.440 115 E N 0.128 120.297 120.200 -0.053 0.000 2.085 115 E HA -0.163 4.185 4.350 -0.002 0.000 0.194 115 E C 2.015 178.585 176.600 -0.050 0.000 0.994 115 E CA 1.372 57.758 56.400 -0.023 0.000 0.801 115 E CB -0.161 29.559 29.700 0.035 0.000 0.743 115 E HN 0.442 nan 8.360 nan 0.000 0.453 116 G N 0.534 109.296 108.800 -0.065 0.000 2.422 116 G HA2 -0.305 3.653 3.960 -0.002 0.000 0.218 116 G HA3 -0.305 3.653 3.960 -0.002 0.000 0.218 116 G C 1.479 176.319 174.900 -0.101 0.000 1.146 116 G CA 0.922 45.965 45.100 -0.096 0.000 0.769 116 G HN 0.271 nan 8.290 nan 0.000 0.547 117 E N 0.652 120.785 120.200 -0.112 0.000 2.072 117 E HA 0.056 4.405 4.350 -0.002 0.000 0.191 117 E C 2.720 179.268 176.600 -0.086 0.000 0.985 117 E CA 1.269 57.601 56.400 -0.114 0.000 0.801 117 E CB -0.392 29.219 29.700 -0.148 0.000 0.750 117 E HN 0.302 nan 8.360 nan 0.000 0.452 118 A N 0.273 123.036 122.820 -0.095 0.000 1.930 118 A HA -0.116 4.203 4.320 -0.002 0.000 0.217 118 A C 2.245 179.885 177.584 0.094 0.000 1.175 118 A CA 1.245 53.251 52.037 -0.053 0.000 0.627 118 A CB -0.603 18.355 19.000 -0.069 0.000 0.815 118 A HN 0.320 nan 8.150 nan 0.000 0.443 119 I N -0.221 120.367 120.570 0.029 0.000 2.226 119 I HA -0.280 3.888 4.170 -0.002 0.000 0.245 119 I C 2.956 179.079 176.117 0.011 0.000 1.100 119 I CA 1.034 62.335 61.300 0.001 0.000 1.374 119 I CB -0.329 37.567 38.000 -0.174 0.000 1.057 119 I HN 0.358 nan 8.210 nan 0.000 0.413 120 A N 0.113 122.925 122.820 -0.013 0.000 1.902 120 A HA -0.272 4.047 4.320 -0.002 0.000 0.217 120 A C 2.101 179.659 177.584 -0.043 0.000 1.181 120 A CA 1.528 53.549 52.037 -0.026 0.000 0.623 120 A CB -1.143 17.837 19.000 -0.033 0.000 0.818 120 A HN 0.665 nan 8.150 nan 0.000 0.443 121 W N 0.305 121.468 121.300 -0.228 0.000 2.355 121 W HA -0.202 4.457 4.660 -0.002 0.000 0.309 121 W C 2.096 178.427 176.519 -0.314 0.000 1.206 121 W CA 2.133 59.292 57.345 -0.311 0.000 1.284 121 W CB -0.615 28.614 29.460 -0.384 0.000 1.145 121 W HN 0.573 nan 8.180 nan 0.000 0.502 122 H N -0.395 118.541 119.070 -0.223 0.000 2.353 122 H HA -0.180 4.375 4.556 -0.002 0.000 0.300 122 H C 2.304 177.414 175.328 -0.364 0.000 1.090 122 H CA 2.409 58.206 56.048 -0.418 0.000 1.327 122 H CB -0.445 29.182 29.762 -0.224 0.000 1.383 122 H HN 0.134 nan 8.280 nan 0.000 0.508 123 L N -0.018 121.132 121.223 -0.121 0.000 2.017 123 L HA -0.206 4.132 4.340 -0.002 0.000 0.208 123 L C 2.691 179.432 176.870 -0.215 0.000 1.073 123 L CA 1.355 56.127 54.840 -0.113 0.000 0.745 123 L CB -0.328 41.703 42.059 -0.045 0.000 0.894 123 L HN 0.239 nan 8.230 nan 0.000 0.432 124 R N -0.042 120.211 120.500 -0.410 0.000 2.081 124 R HA -0.162 4.177 4.340 -0.002 0.000 0.235 124 R C 2.195 178.167 176.300 -0.546 0.000 1.131 124 R CA 1.287 56.937 56.100 -0.749 0.000 0.960 124 R CB 0.009 29.727 30.300 -0.969 0.000 0.856 124 R HN 0.306 nan 8.270 nan 0.000 0.436 125 E N 0.244 120.091 120.200 -0.589 0.000 2.110 125 E HA -0.144 4.204 4.350 -0.002 0.000 0.193 125 E C 2.063 178.493 176.600 -0.284 0.000 0.988 125 E CA 1.619 57.707 56.400 -0.519 0.000 0.804 125 E CB -0.182 29.023 29.700 -0.825 0.000 0.745 125 E HN 0.430 nan 8.360 nan 0.000 0.458 126 V N -1.257 118.524 119.914 -0.222 0.000 2.488 126 V HA -0.074 4.045 4.120 -0.002 0.000 0.246 126 V C 2.299 178.356 176.094 -0.060 0.000 1.046 126 V CA 0.910 63.143 62.300 -0.111 0.000 1.053 126 V CB -0.589 31.186 31.823 -0.079 0.000 0.679 126 V HN 0.053 nan 8.190 nan 0.000 0.458 127 I N 1.259 121.803 120.570 -0.043 0.000 2.233 127 I HA 0.338 4.507 4.170 -0.002 0.000 0.243 127 I C 1.660 177.806 176.117 0.049 0.000 1.093 127 I CA 1.310 62.631 61.300 0.035 0.000 1.380 127 I CB -0.839 37.238 38.000 0.127 0.000 1.067 127 I HN 0.655 nan 8.210 nan 0.000 0.413 128 G N 0.117 108.939 108.800 0.037 0.000 2.587 128 G HA2 0.200 4.159 3.960 -0.002 0.000 0.212 128 G HA3 0.200 4.159 3.960 -0.002 0.000 0.212 128 G C 0.155 175.141 174.900 0.142 0.000 1.327 128 G CA -0.491 44.633 45.100 0.040 0.000 0.898 128 G HN 1.143 nan 8.290 nan 0.000 0.551 129 G N -1.463 107.388 108.800 0.085 0.000 2.757 129 G HA2 0.302 4.261 3.960 -0.002 0.000 0.638 129 G HA3 0.302 4.261 3.960 -0.002 0.000 0.638 129 G C -0.426 174.539 174.900 0.108 0.000 1.344 129 G CA 0.504 45.654 45.100 0.084 0.000 0.855 129 G HN 1.434 nan 8.290 nan 0.000 0.537 130 D N 0.240 120.687 120.400 0.077 0.000 2.372 130 D HA 0.236 4.875 4.640 -0.002 0.000 0.243 130 D C 1.065 177.451 176.300 0.143 0.000 1.121 130 D CA -0.156 53.890 54.000 0.077 0.000 0.898 130 D CB 0.805 41.631 40.800 0.044 0.000 1.202 130 D HN 0.362 nan 8.370 nan 0.000 0.428 131 D N 1.342 121.812 120.400 0.117 0.000 2.218 131 D HA -0.120 4.519 4.640 -0.002 0.000 0.204 131 D C 1.732 178.126 176.300 0.157 0.000 0.976 131 D CA 0.687 54.775 54.000 0.146 0.000 0.853 131 D CB -0.049 40.788 40.800 0.061 0.000 0.939 131 D HN 0.454 nan 8.370 nan 0.000 0.481 132 A N 0.851 123.729 122.820 0.097 0.000 2.178 132 A HA -0.138 4.181 4.320 -0.002 0.000 0.218 132 A C 2.018 179.652 177.584 0.083 0.000 1.157 132 A CA 0.742 52.830 52.037 0.086 0.000 0.689 132 A CB -0.237 18.798 19.000 0.059 0.000 0.787 132 A HN 0.038 nan 8.150 nan 0.000 0.465 133 R N -1.531 118.960 120.500 -0.014 0.000 2.236 133 R HA 0.049 4.388 4.340 -0.002 0.000 0.208 133 R C -0.519 175.301 176.300 -0.799 0.000 1.036 133 R CA 0.448 56.365 56.100 -0.305 0.000 1.001 133 R CB -0.203 29.859 30.300 -0.397 0.000 0.896 133 R HN 0.629 nan 8.270 nan 0.000 0.464 134 Y N -0.689 119.403 120.300 -0.346 0.000 2.487 134 Y HA 0.309 4.858 4.550 -0.002 0.000 0.337 134 Y C 0.359 176.110 175.900 -0.248 0.000 1.076 134 Y CA -0.555 57.306 58.100 -0.398 0.000 1.115 134 Y CB 2.046 40.383 38.460 -0.205 0.000 1.235 134 Y HN -0.283 nan 8.280 nan 0.000 0.468 135 S N 2.047 117.696 115.700 -0.084 0.000 2.549 135 S HA 0.513 4.981 4.470 -0.002 0.000 0.280 135 S C -1.395 173.233 174.600 0.046 0.000 1.109 135 S CA -0.970 57.252 58.200 0.037 0.000 0.905 135 S CB 1.919 65.169 63.200 0.084 0.000 1.081 135 S HN 0.461 nan 8.310 nan 0.000 0.477 136 R N 2.728 123.249 120.500 0.035 0.000 2.337 136 R HA 0.501 4.840 4.340 -0.002 0.000 0.319 136 R C -0.929 175.348 176.300 -0.038 0.000 0.954 136 R CA -0.479 55.620 56.100 -0.002 0.000 0.840 136 R CB 0.619 30.900 30.300 -0.032 0.000 1.164 136 R HN 0.636 nan 8.270 nan 0.000 0.472 137 V N 1.853 121.721 119.914 -0.076 0.000 2.617 137 V HA 0.700 4.819 4.120 -0.002 0.000 0.298 137 V C -0.233 175.751 176.094 -0.184 0.000 1.048 137 V CA -0.690 61.515 62.300 -0.159 0.000 0.964 137 V CB 1.897 33.467 31.823 -0.421 0.000 1.004 137 V HN 0.304 nan 8.190 nan 0.000 0.466 138 V N 5.505 125.324 119.914 -0.159 0.000 2.588 138 V HA 0.765 4.884 4.120 -0.002 0.000 0.304 138 V C -0.606 175.416 176.094 -0.121 0.000 1.042 138 V CA -0.327 61.803 62.300 -0.283 0.000 0.877 138 V CB 1.345 33.050 31.823 -0.197 0.000 0.996 138 V HN 1.042 nan 8.190 nan 0.000 0.425 139 F N 1.445 121.363 119.950 -0.053 0.000 2.619 139 F HA 0.635 5.161 4.527 -0.002 0.000 0.308 139 F C 0.346 176.151 175.800 0.007 0.000 1.097 139 F CA -1.010 56.986 58.000 -0.006 0.000 0.953 139 F CB 1.353 40.374 39.000 0.035 0.000 1.287 139 F HN 0.210 nan 8.300 nan 0.000 0.446 140 N N 0.615 119.460 118.700 0.241 0.000 2.373 140 N HA 0.027 4.766 4.740 -0.002 0.000 0.181 140 N C -0.558 175.174 175.510 0.371 0.000 1.082 140 N CA 0.582 53.756 53.050 0.206 0.000 0.885 140 N CB 0.262 38.831 38.487 0.137 0.000 0.977 140 N HN 0.920 nan 8.380 nan 0.000 0.462 141 E N -0.546 119.913 120.200 0.432 0.000 2.401 141 E HA 0.283 4.632 4.350 -0.002 0.000 0.280 141 E C -1.334 175.365 176.600 0.165 0.000 1.039 141 E CA -0.648 55.970 56.400 0.363 0.000 0.814 141 E CB 0.891 30.714 29.700 0.206 0.000 1.275 141 E HN -0.134 nan 8.360 nan 0.000 0.448 142 I N 2.356 122.928 120.570 0.003 0.000 2.316 142 I HA 0.274 4.442 4.170 -0.002 0.000 0.286 142 I C -0.293 175.739 176.117 -0.141 0.000 1.107 142 I CA -0.193 61.004 61.300 -0.171 0.000 1.219 142 I CB 0.524 38.399 38.000 -0.208 0.000 1.455 142 I HN 0.620 nan 8.210 nan 0.000 0.498 143 T N 0.008 114.357 114.554 -0.342 0.000 2.887 143 T HA 0.330 4.679 4.350 -0.002 0.000 0.292 143 T C 0.757 174.798 174.700 -1.097 0.000 1.087 143 T CA -0.929 60.765 62.100 -0.677 0.000 1.009 143 T CB 2.548 71.229 68.868 -0.312 0.000 1.203 143 T HN 0.452 nan 8.240 nan 0.000 0.518 144 K N 0.510 120.080 120.400 -1.383 0.000 2.032 144 K HA -0.184 4.135 4.320 -0.002 0.000 0.209 144 K C 1.708 178.089 176.600 -0.364 0.000 1.048 144 K CA 1.887 57.676 56.287 -0.830 0.000 0.927 144 K CB -0.275 31.990 32.500 -0.392 0.000 0.712 144 K HN 0.532 nan 8.250 nan 0.000 0.441 145 N N 0.556 119.099 118.700 -0.260 0.000 2.106 145 N HA -0.124 4.615 4.740 -0.002 0.000 0.188 145 N C 1.791 177.245 175.510 -0.094 0.000 1.029 145 N CA 1.383 54.357 53.050 -0.127 0.000 0.848 145 N CB -0.391 38.050 38.487 -0.076 0.000 1.007 145 N HN 0.331 nan 8.380 nan 0.000 0.423 146 A N 1.627 124.379 122.820 -0.114 0.000 1.902 146 A HA -0.078 4.241 4.320 -0.002 0.000 0.217 146 A C 2.146 179.717 177.584 -0.021 0.000 1.181 146 A CA 0.926 52.941 52.037 -0.036 0.000 0.623 146 A CB -0.373 18.620 19.000 -0.012 0.000 0.818 146 A HN 0.095 nan 8.150 nan 0.000 0.443 147 I N -0.391 120.102 120.570 -0.127 0.000 2.252 147 I HA -0.161 4.008 4.170 -0.002 0.000 0.245 147 I C 2.497 178.645 176.117 0.051 0.000 1.102 147 I CA 1.539 62.799 61.300 -0.068 0.000 1.385 147 I CB -1.268 36.606 38.000 -0.210 0.000 1.064 147 I HN 0.447 nan 8.210 nan 0.000 0.414 148 R N 0.981 121.456 120.500 -0.041 0.000 2.096 148 R HA -0.229 4.110 4.340 -0.002 0.000 0.240 148 R C 2.259 178.600 176.300 0.069 0.000 1.139 148 R CA 1.853 57.950 56.100 -0.004 0.000 0.952 148 R CB -0.117 30.165 30.300 -0.029 0.000 0.854 148 R HN 0.453 nan 8.270 nan 0.000 0.436 149 Q N -0.565 119.268 119.800 0.055 0.000 2.119 149 Q HA -0.101 4.238 4.340 -0.002 0.000 0.201 149 Q C 2.139 178.196 176.000 0.094 0.000 0.972 149 Q CA 1.511 57.354 55.803 0.066 0.000 0.847 149 Q CB -0.086 28.680 28.738 0.048 0.000 0.903 149 Q HN 0.458 nan 8.270 nan 0.000 0.433 150 A N 0.116 123.016 122.820 0.133 0.000 1.933 150 A HA -0.133 4.186 4.320 -0.002 0.000 0.218 150 A C 1.499 179.084 177.584 0.001 0.000 1.175 150 A CA 1.119 53.219 52.037 0.106 0.000 0.628 150 A CB -0.434 18.700 19.000 0.223 0.000 0.814 150 A HN 0.319 nan 8.150 nan 0.000 0.444 151 F N -0.751 119.192 119.950 -0.012 0.000 2.776 151 F HA 0.119 4.645 4.527 -0.002 0.000 0.300 151 F C 1.940 177.755 175.800 0.026 0.000 1.116 151 F CA 0.653 58.624 58.000 -0.047 0.000 1.375 151 F CB -0.230 38.627 39.000 -0.239 0.000 1.109 151 F HN 0.294 nan 8.300 nan 0.000 0.585 152 N N 0.203 119.005 118.700 0.170 0.000 2.290 152 N HA -0.063 4.675 4.740 -0.002 0.000 0.179 152 N C 0.294 175.863 175.510 0.097 0.000 1.016 152 N CA 0.990 54.114 53.050 0.124 0.000 0.871 152 N CB 0.205 38.745 38.487 0.088 0.000 0.987 152 N HN -0.262 nan 8.380 nan 0.000 0.431 153 K N 1.477 121.924 120.400 0.078 0.000 2.800 153 K HA 0.339 4.657 4.320 -0.002 0.000 0.185 153 K C -2.599 174.028 176.600 0.045 0.000 1.082 153 K CA -1.609 54.711 56.287 0.056 0.000 0.978 153 K CB 1.143 33.667 32.500 0.039 0.000 1.364 153 K HN 0.307 nan 8.250 nan 0.000 0.592 154 P HA 0.147 nan 4.420 nan 0.000 0.275 154 P C 0.279 177.606 177.300 0.046 0.000 1.227 154 P CA -0.056 63.084 63.100 0.067 0.000 0.781 154 P CB 1.410 33.237 31.700 0.212 0.000 0.906 155 G N 1.838 110.648 108.800 0.017 0.000 2.642 155 G HA2 0.425 4.384 3.960 -0.002 0.000 0.291 155 G HA3 0.425 4.384 3.960 -0.002 0.000 0.291 155 G C -0.672 174.235 174.900 0.012 0.000 1.345 155 G CA -0.384 44.719 45.100 0.004 0.000 1.043 155 G HN 0.431 nan 8.290 nan 0.000 0.528 156 E N -0.837 119.361 120.200 -0.004 0.000 2.244 156 E HA 0.326 4.674 4.350 -0.002 0.000 0.266 156 E C -0.681 175.905 176.600 -0.023 0.000 0.914 156 E CA -1.028 55.371 56.400 -0.000 0.000 0.794 156 E CB 2.503 32.202 29.700 -0.001 0.000 1.210 156 E HN 0.261 nan 8.360 nan 0.000 0.414 157 L N 2.737 123.947 121.223 -0.020 0.000 2.540 157 L HA -0.004 4.335 4.340 -0.002 0.000 0.276 157 L C 0.182 177.015 176.870 -0.062 0.000 1.212 157 L CA 0.417 55.232 54.840 -0.040 0.000 0.893 157 L CB -0.004 42.041 42.059 -0.024 0.000 1.138 157 L HN 0.308 nan 8.230 nan 0.000 0.491 158 N N 4.757 123.402 118.700 -0.093 0.000 2.500 158 N HA 0.019 4.758 4.740 -0.002 0.000 0.236 158 N C 0.864 176.273 175.510 -0.167 0.000 1.022 158 N CA -0.248 52.734 53.050 -0.114 0.000 0.935 158 N CB 0.522 38.942 38.487 -0.112 0.000 1.147 158 N HN 0.737 nan 8.380 nan 0.000 0.512 159 I N 2.945 123.413 120.570 -0.171 0.000 2.454 159 I HA -0.177 3.992 4.170 -0.002 0.000 0.254 159 I C 1.299 177.226 176.117 -0.317 0.000 1.156 159 I CA 1.246 62.383 61.300 -0.273 0.000 1.433 159 I CB 0.067 37.944 38.000 -0.205 0.000 1.082 159 I HN 0.471 nan 8.210 nan 0.000 0.432 160 D N 0.262 120.544 120.400 -0.197 0.000 2.144 160 D HA -0.154 4.485 4.640 -0.002 0.000 0.200 160 D C 2.288 178.448 176.300 -0.234 0.000 0.978 160 D CA 1.050 54.950 54.000 -0.168 0.000 0.833 160 D CB -0.162 40.613 40.800 -0.042 0.000 0.961 160 D HN 0.417 nan 8.370 nan 0.000 0.470 161 R N 0.415 120.782 120.500 -0.221 0.000 2.090 161 R HA -0.023 4.316 4.340 -0.002 0.000 0.228 161 R C 2.466 178.575 176.300 -0.317 0.000 1.110 161 R CA 0.423 56.388 56.100 -0.224 0.000 0.973 161 R CB -0.253 29.941 30.300 -0.176 0.000 0.869 161 R HN 0.057 nan 8.270 nan 0.000 0.440 162 V N 2.060 121.727 119.914 -0.410 0.000 2.295 162 V HA -0.260 3.859 4.120 -0.002 0.000 0.246 162 V C 1.693 177.335 176.094 -0.753 0.000 1.049 162 V CA 1.795 63.744 62.300 -0.585 0.000 1.024 162 V CB -0.534 30.802 31.823 -0.811 0.000 0.648 162 V HN 0.329 nan 8.190 nan 0.000 0.447 163 N N 0.568 118.773 118.700 -0.826 0.000 2.223 163 N HA -0.103 4.636 4.740 -0.002 0.000 0.185 163 N C 1.844 176.949 175.510 -0.674 0.000 1.016 163 N CA 1.588 53.970 53.050 -1.114 0.000 0.863 163 N CB -0.509 37.322 38.487 -1.094 0.000 0.983 163 N HN 0.506 nan 8.380 nan 0.000 0.429 164 A N 0.904 123.471 122.820 -0.422 0.000 1.930 164 A HA -0.159 4.160 4.320 -0.002 0.000 0.217 164 A C 2.163 179.580 177.584 -0.278 0.000 1.175 164 A CA 1.220 53.095 52.037 -0.269 0.000 0.627 164 A CB -0.465 18.417 19.000 -0.197 0.000 0.815 164 A HN 0.230 nan 8.150 nan 0.000 0.443 165 Q N -0.138 119.470 119.800 -0.320 0.000 2.079 165 Q HA -0.201 4.138 4.340 -0.002 0.000 0.200 165 Q C 2.105 177.922 176.000 -0.306 0.000 0.974 165 Q CA 1.942 57.589 55.803 -0.259 0.000 0.840 165 Q CB -0.317 28.284 28.738 -0.228 0.000 0.898 165 Q HN 0.800 nan 8.270 nan 0.000 0.430 166 Q N -0.217 119.279 119.800 -0.506 0.000 2.096 166 Q HA -0.144 4.195 4.340 -0.002 0.000 0.204 166 Q C 2.054 177.656 176.000 -0.663 0.000 0.982 166 Q CA 1.550 56.940 55.803 -0.688 0.000 0.850 166 Q CB -0.178 27.875 28.738 -1.141 0.000 0.901 166 Q HN 0.459 nan 8.270 nan 0.000 0.422 167 A N 1.334 123.919 122.820 -0.391 0.000 1.902 167 A HA -0.217 4.102 4.320 -0.002 0.000 0.217 167 A C 2.052 179.492 177.584 -0.240 0.000 1.181 167 A CA 1.498 53.398 52.037 -0.229 0.000 0.623 167 A CB -0.540 18.390 19.000 -0.117 0.000 0.818 167 A HN 0.247 nan 8.150 nan 0.000 0.443 168 R N -0.451 119.922 120.500 -0.210 0.000 2.073 168 R HA -0.163 4.175 4.340 -0.002 0.000 0.234 168 R C 2.432 178.671 176.300 -0.102 0.000 1.134 168 R CA 1.762 57.761 56.100 -0.168 0.000 0.952 168 R CB -0.309 29.909 30.300 -0.137 0.000 0.850 168 R HN 0.532 nan 8.270 nan 0.000 0.433 169 R N -0.543 119.930 120.500 -0.045 0.000 2.091 169 R HA -0.147 4.192 4.340 -0.002 0.000 0.238 169 R C 1.993 178.447 176.300 0.257 0.000 1.136 169 R CA 1.835 58.000 56.100 0.109 0.000 0.959 169 R CB -0.274 30.139 30.300 0.188 0.000 0.856 169 R HN 0.186 nan 8.270 nan 0.000 0.437 170 F N 0.523 120.444 119.950 -0.048 0.000 2.146 170 F HA -0.066 4.460 4.527 -0.002 0.000 0.298 170 F C 2.225 177.942 175.800 -0.140 0.000 1.096 170 F CA 0.977 58.950 58.000 -0.045 0.000 1.275 170 F CB -0.826 38.156 39.000 -0.030 0.000 1.008 170 F HN 0.030 nan 8.300 nan 0.000 0.480 171 M N -0.255 119.255 119.600 -0.151 0.000 2.086 171 M HA -0.219 4.259 4.480 -0.002 0.000 0.261 171 M C 1.795 177.934 176.300 -0.268 0.000 1.067 171 M CA 1.763 56.739 55.300 -0.541 0.000 1.116 171 M CB -0.678 31.389 32.600 -0.888 0.000 1.348 171 M HN -0.048 nan 8.290 nan 0.000 0.407 172 D N -0.023 120.290 120.400 -0.145 0.000 2.123 172 D HA -0.125 4.514 4.640 -0.002 0.000 0.196 172 D C 2.175 178.487 176.300 0.020 0.000 0.992 172 D CA 1.028 54.996 54.000 -0.052 0.000 0.833 172 D CB -0.327 40.464 40.800 -0.015 0.000 0.954 172 D HN 0.131 nan 8.370 nan 0.000 0.455 173 R N 0.560 121.078 120.500 0.029 0.000 2.073 173 R HA -0.064 4.275 4.340 -0.002 0.000 0.234 173 R C 2.395 178.722 176.300 0.045 0.000 1.134 173 R CA 0.404 56.503 56.100 -0.003 0.000 0.952 173 R CB -0.951 29.274 30.300 -0.126 0.000 0.850 173 R HN 0.158 nan 8.270 nan 0.000 0.433 174 V N 0.540 120.486 119.914 0.053 0.000 2.287 174 V HA -0.231 3.888 4.120 -0.002 0.000 0.248 174 V C 2.576 178.683 176.094 0.021 0.000 1.053 174 V CA 1.737 64.097 62.300 0.101 0.000 1.027 174 V CB -0.503 31.457 31.823 0.228 0.000 0.646 174 V HN 0.047 nan 8.190 nan 0.000 0.447 175 V N 0.789 120.657 119.914 -0.077 0.000 2.295 175 V HA -0.202 3.917 4.120 -0.002 0.000 0.246 175 V C 2.633 178.752 176.094 0.041 0.000 1.049 175 V CA 2.305 64.541 62.300 -0.105 0.000 1.024 175 V CB -1.489 30.286 31.823 -0.080 0.000 0.648 175 V HN 0.615 nan 8.190 nan 0.000 0.447 176 G N -1.610 107.255 108.800 0.109 0.000 2.421 176 G HA2 -0.260 3.699 3.960 -0.002 0.000 0.216 176 G HA3 -0.260 3.699 3.960 -0.002 0.000 0.216 176 G C 1.419 176.410 174.900 0.152 0.000 1.171 176 G CA 0.907 46.096 45.100 0.149 0.000 0.775 176 G HN 0.528 nan 8.290 nan 0.000 0.543 177 Y N -0.255 120.062 120.300 0.028 0.000 2.519 177 Y HA 0.322 4.871 4.550 -0.002 0.000 0.287 177 Y C 2.719 178.634 175.900 0.025 0.000 1.128 177 Y CA 0.509 58.630 58.100 0.035 0.000 1.282 177 Y CB 0.163 38.669 38.460 0.077 0.000 1.027 177 Y HN 0.133 nan 8.280 nan 0.000 0.551 178 M N -2.335 117.403 119.600 0.229 0.000 2.571 178 M HA 0.003 4.482 4.480 -0.002 0.000 0.259 178 M C 1.592 177.978 176.300 0.144 0.000 1.205 178 M CA 0.377 55.826 55.300 0.249 0.000 1.138 178 M CB 0.286 33.180 32.600 0.490 0.000 1.329 178 M HN -0.046 nan 8.290 nan 0.000 0.503 179 V N -0.643 119.325 119.914 0.090 0.000 2.446 179 V HA -0.096 4.022 4.120 -0.002 0.000 0.244 179 V C 2.224 178.178 176.094 -0.233 0.000 1.039 179 V CA 1.512 63.770 62.300 -0.071 0.000 1.045 179 V CB -0.255 31.457 31.823 -0.185 0.000 0.681 179 V HN 0.351 nan 8.190 nan 0.000 0.459 180 S N 0.628 116.135 115.700 -0.322 0.000 2.365 180 S HA -0.154 4.315 4.470 -0.002 0.000 0.225 180 S C -0.102 173.711 174.600 -1.313 0.000 1.039 180 S CA 2.204 60.027 58.200 -0.627 0.000 1.033 180 S CB -1.374 61.520 63.200 -0.509 0.000 0.887 180 S HN 0.484 nan 8.310 nan 0.000 0.447 181 P HA -0.058 nan 4.420 nan 0.000 0.218 181 P C 1.537 178.607 177.300 -0.383 0.000 1.148 181 P CA 0.611 63.082 63.100 -1.049 0.000 0.822 181 P CB -0.021 31.397 31.700 -0.471 0.000 0.784 182 L N -1.020 120.048 121.223 -0.259 0.000 2.093 182 L HA -0.098 4.241 4.340 -0.002 0.000 0.208 182 L C 2.044 178.887 176.870 -0.045 0.000 1.085 182 L CA 1.724 56.519 54.840 -0.075 0.000 0.755 182 L CB -1.244 40.815 42.059 0.000 0.000 0.904 182 L HN -0.114 nan 8.230 nan 0.000 0.435 183 L N -2.011 119.136 121.223 -0.127 0.000 2.141 183 L HA -0.194 4.145 4.340 -0.002 0.000 0.209 183 L C 2.420 179.377 176.870 0.144 0.000 1.094 183 L CA 0.857 55.694 54.840 -0.005 0.000 0.763 183 L CB -0.799 41.252 42.059 -0.014 0.000 0.908 183 L HN 0.420 nan 8.230 nan 0.000 0.437 184 W N 0.685 122.014 121.300 0.048 0.000 2.388 184 W HA -0.146 4.513 4.660 -0.002 0.000 0.294 184 W C 2.587 179.127 176.519 0.035 0.000 1.212 184 W CA 0.767 58.134 57.345 0.037 0.000 1.271 184 W CB -0.778 28.698 29.460 0.027 0.000 1.126 184 W HN 0.178 nan 8.180 nan 0.000 0.535 185 K N 0.540 121.086 120.400 0.243 0.000 2.044 185 K HA -0.119 4.200 4.320 -0.002 0.000 0.204 185 K C 2.048 178.715 176.600 0.111 0.000 1.049 185 K CA 1.178 57.557 56.287 0.153 0.000 0.945 185 K CB -0.023 32.543 32.500 0.109 0.000 0.724 185 K HN -0.213 nan 8.250 nan 0.000 0.440 186 K N 0.110 120.568 120.400 0.098 0.000 2.137 186 K HA 0.057 4.376 4.320 -0.002 0.000 0.202 186 K C 2.077 178.728 176.600 0.086 0.000 1.052 186 K CA 1.015 57.349 56.287 0.078 0.000 0.961 186 K CB 0.226 32.766 32.500 0.066 0.000 0.741 186 K HN 0.263 nan 8.250 nan 0.000 0.452 187 I N -0.441 120.195 120.570 0.109 0.000 3.393 187 I HA 0.140 4.309 4.170 -0.002 0.000 0.250 187 I C 0.363 176.552 176.117 0.120 0.000 1.122 187 I CA -0.072 61.294 61.300 0.110 0.000 1.484 187 I CB 0.475 38.547 38.000 0.120 0.000 1.468 187 I HN -0.112 nan 8.210 nan 0.000 0.461 188 A N 0.410 123.327 122.820 0.162 0.000 2.590 188 A HA 0.632 4.951 4.320 -0.002 0.000 0.296 188 A C -1.150 176.549 177.584 0.192 0.000 1.050 188 A CA -0.654 51.468 52.037 0.141 0.000 0.697 188 A CB 0.963 20.027 19.000 0.107 0.000 1.277 188 A HN 0.048 nan 8.150 nan 0.000 0.411 189 R N 0.220 120.768 120.500 0.080 0.000 2.643 189 R HA 0.494 4.833 4.340 -0.002 0.000 0.270 189 R C 1.529 177.746 176.300 -0.137 0.000 1.061 189 R CA 1.716 57.759 56.100 -0.094 0.000 1.107 189 R CB 0.419 30.607 30.300 -0.187 0.000 0.999 189 R HN 2.281 nan 8.270 nan 0.000 0.460 190 G N 1.129 109.689 108.800 -0.400 0.000 2.217 190 G HA2 -0.273 3.686 3.960 -0.002 0.000 0.246 190 G HA3 -0.273 3.686 3.960 -0.002 0.000 0.246 190 G C 0.034 175.026 174.900 0.153 0.000 0.990 190 G CA -0.042 44.958 45.100 -0.166 0.000 0.627 190 G HN 0.416 nan 8.290 nan 0.000 0.522 191 L N 1.514 122.951 121.223 0.357 0.000 2.461 191 L HA 0.482 4.821 4.340 -0.002 0.000 0.272 191 L C 0.456 177.570 176.870 0.408 0.000 1.197 191 L CA 0.225 55.272 54.840 0.346 0.000 0.836 191 L CB 1.081 43.350 42.059 0.350 0.000 1.105 191 L HN 0.180 nan 8.230 nan 0.000 0.477 192 S N 1.273 117.146 115.700 0.289 0.000 2.502 192 S HA 0.720 5.189 4.470 -0.002 0.000 0.304 192 S C -0.340 174.397 174.600 0.228 0.000 1.097 192 S CA -0.687 57.649 58.200 0.226 0.000 1.045 192 S CB 1.943 65.246 63.200 0.172 0.000 1.019 192 S HN 0.700 nan 8.310 nan 0.000 0.481 193 A N 1.984 124.863 122.820 0.097 0.000 2.320 193 A HA 0.937 5.256 4.320 -0.002 0.000 0.334 193 A C 0.176 177.785 177.584 0.041 0.000 1.147 193 A CA -0.710 51.348 52.037 0.035 0.000 0.820 193 A CB 1.109 20.066 19.000 -0.072 0.000 1.218 193 A HN 0.973 nan 8.150 nan 0.000 0.482 194 G N -0.078 108.735 108.800 0.021 0.000 2.682 194 G HA2 0.462 4.421 3.960 -0.002 0.000 0.300 194 G HA3 0.462 4.421 3.960 -0.002 0.000 0.300 194 G C 0.377 175.275 174.900 -0.004 0.000 1.391 194 G CA -0.478 44.638 45.100 0.027 0.000 0.990 194 G HN 0.857 nan 8.290 nan 0.000 0.501 195 R N 1.034 121.529 120.500 -0.009 0.000 2.097 195 R HA -0.118 4.221 4.340 -0.002 0.000 0.236 195 R C 1.897 178.197 176.300 -0.001 0.000 1.135 195 R CA 2.303 58.395 56.100 -0.013 0.000 0.934 195 R CB -0.197 30.076 30.300 -0.045 0.000 0.846 195 R HN 0.378 nan 8.270 nan 0.000 0.431 196 V N 0.169 120.081 119.914 -0.003 0.000 2.825 196 V HA -0.076 4.042 4.120 -0.002 0.000 0.246 196 V C 2.065 178.166 176.094 0.011 0.000 1.068 196 V CA 1.081 63.385 62.300 0.006 0.000 1.088 196 V CB -0.149 31.669 31.823 -0.009 0.000 0.733 196 V HN 0.301 nan 8.190 nan 0.000 0.468 197 Q N 0.644 120.453 119.800 0.015 0.000 2.112 197 Q HA -0.181 4.157 4.340 -0.002 0.000 0.206 197 Q C 2.472 178.474 176.000 0.004 0.000 0.987 197 Q CA 2.269 58.089 55.803 0.030 0.000 0.858 197 Q CB -0.554 28.225 28.738 0.068 0.000 0.905 197 Q HN 0.556 nan 8.270 nan 0.000 0.420 198 S N -0.433 115.251 115.700 -0.027 0.000 2.399 198 S HA -0.100 4.369 4.470 -0.002 0.000 0.231 198 S C 1.952 176.525 174.600 -0.046 0.000 1.022 198 S CA 1.107 59.255 58.200 -0.087 0.000 0.983 198 S CB -0.159 62.977 63.200 -0.106 0.000 0.803 198 S HN 0.165 nan 8.310 nan 0.000 0.480 199 V N 1.730 121.648 119.914 0.006 0.000 2.453 199 V HA -0.086 4.033 4.120 -0.002 0.000 0.247 199 V C 2.599 178.753 176.094 0.100 0.000 1.048 199 V CA 1.446 63.790 62.300 0.073 0.000 1.049 199 V CB -1.143 30.751 31.823 0.119 0.000 0.672 199 V HN 0.518 nan 8.190 nan 0.000 0.457 200 A N 0.036 122.871 122.820 0.025 0.000 1.902 200 A HA -0.144 4.174 4.320 -0.002 0.000 0.217 200 A C 2.387 179.933 177.584 -0.064 0.000 1.181 200 A CA 1.960 53.968 52.037 -0.048 0.000 0.623 200 A CB -0.650 18.307 19.000 -0.072 0.000 0.818 200 A HN 0.328 nan 8.150 nan 0.000 0.443 201 V N 0.204 120.101 119.914 -0.028 0.000 2.343 201 V HA -0.270 3.848 4.120 -0.002 0.000 0.247 201 V C 2.633 178.734 176.094 0.011 0.000 1.051 201 V CA 2.259 64.550 62.300 -0.015 0.000 1.036 201 V CB -0.848 30.935 31.823 -0.067 0.000 0.654 201 V HN 0.692 nan 8.190 nan 0.000 0.451 202 R N -0.107 120.411 120.500 0.029 0.000 2.091 202 R HA -0.174 4.164 4.340 -0.002 0.000 0.238 202 R C 2.287 178.685 176.300 0.164 0.000 1.136 202 R CA 1.699 57.847 56.100 0.081 0.000 0.959 202 R CB -0.331 30.009 30.300 0.066 0.000 0.856 202 R HN 0.459 nan 8.270 nan 0.000 0.437 203 L N 0.122 121.442 121.223 0.163 0.000 2.012 203 L HA -0.200 4.138 4.340 -0.002 0.000 0.210 203 L C 2.461 179.465 176.870 0.222 0.000 1.073 203 L CA 1.244 56.170 54.840 0.144 0.000 0.748 203 L CB -0.378 41.598 42.059 -0.137 0.000 0.891 203 L HN 0.096 nan 8.230 nan 0.000 0.431 204 V N -1.073 118.897 119.914 0.093 0.000 2.358 204 V HA -0.215 3.904 4.120 -0.002 0.000 0.246 204 V C 2.379 178.583 176.094 0.183 0.000 1.047 204 V CA 1.298 63.711 62.300 0.189 0.000 1.035 204 V CB -0.188 31.677 31.823 0.070 0.000 0.658 204 V HN 0.194 nan 8.190 nan 0.000 0.452 205 V N 0.159 120.154 119.914 0.135 0.000 2.343 205 V HA -0.261 3.858 4.120 -0.002 0.000 0.247 205 V C 2.445 178.605 176.094 0.110 0.000 1.051 205 V CA 2.087 64.456 62.300 0.115 0.000 1.036 205 V CB -0.657 31.216 31.823 0.085 0.000 0.654 205 V HN 0.636 nan 8.190 nan 0.000 0.451 206 E N -0.081 120.197 120.200 0.130 0.000 2.077 206 E HA -0.270 4.079 4.350 -0.002 0.000 0.193 206 E C 2.397 179.049 176.600 0.086 0.000 0.989 206 E CA 1.238 57.708 56.400 0.116 0.000 0.800 206 E CB -0.224 29.570 29.700 0.156 0.000 0.746 206 E HN 0.306 nan 8.360 nan 0.000 0.452 207 R N 1.676 122.236 120.500 0.099 0.000 2.081 207 R HA -0.178 4.160 4.340 -0.002 0.000 0.235 207 R C 1.981 178.273 176.300 -0.013 0.000 1.131 207 R CA 1.742 57.836 56.100 -0.009 0.000 0.960 207 R CB -0.372 29.879 30.300 -0.082 0.000 0.856 207 R HN 0.044 nan 8.270 nan 0.000 0.436 208 E N 0.117 120.340 120.200 0.039 0.000 2.085 208 E HA -0.142 4.207 4.350 -0.002 0.000 0.194 208 E C 1.927 178.550 176.600 0.040 0.000 0.994 208 E CA 1.662 58.084 56.400 0.036 0.000 0.801 208 E CB -0.045 29.704 29.700 0.081 0.000 0.743 208 E HN 0.331 nan 8.360 nan 0.000 0.453 209 R N -0.074 120.457 120.500 0.051 0.000 2.115 209 R HA -0.029 4.310 4.340 -0.002 0.000 0.226 209 R C 2.307 178.635 176.300 0.047 0.000 1.100 209 R CA 1.305 57.437 56.100 0.052 0.000 0.980 209 R CB -0.085 30.248 30.300 0.056 0.000 0.875 209 R HN 0.282 nan 8.270 nan 0.000 0.445 210 E N 0.550 120.770 120.200 0.033 0.000 2.072 210 E HA -0.169 4.180 4.350 -0.002 0.000 0.191 210 E C 1.923 178.551 176.600 0.046 0.000 0.985 210 E CA 1.074 57.494 56.400 0.033 0.000 0.801 210 E CB -0.051 29.644 29.700 -0.007 0.000 0.750 210 E HN 0.324 nan 8.360 nan 0.000 0.452 211 I N 0.999 121.570 120.570 0.003 0.000 2.252 211 I HA -0.241 3.928 4.170 -0.002 0.000 0.245 211 I C 2.442 178.604 176.117 0.074 0.000 1.102 211 I CA 0.917 62.218 61.300 0.002 0.000 1.385 211 I CB -0.090 37.878 38.000 -0.054 0.000 1.064 211 I HN -0.026 nan 8.210 nan 0.000 0.414 212 K N 1.604 122.043 120.400 0.065 0.000 2.148 212 K HA -0.062 4.257 4.320 -0.002 0.000 0.204 212 K C 1.822 178.470 176.600 0.080 0.000 1.050 212 K CA 1.570 57.901 56.287 0.073 0.000 0.942 212 K CB -0.188 32.351 32.500 0.064 0.000 0.724 212 K HN 0.281 nan 8.250 nan 0.000 0.446 213 A N -0.541 122.330 122.820 0.085 0.000 2.218 213 A HA 0.141 4.459 4.320 -0.002 0.000 0.209 213 A C 0.290 177.921 177.584 0.079 0.000 1.168 213 A CA -0.404 51.674 52.037 0.067 0.000 0.804 213 A CB -0.509 18.524 19.000 0.055 0.000 0.834 213 A HN 0.300 nan 8.150 nan 0.000 0.482 214 F N 0.762 120.694 119.950 -0.030 0.000 2.538 214 F HA 0.361 4.887 4.527 -0.002 0.000 0.371 214 F C -0.046 175.716 175.800 -0.063 0.000 1.087 214 F CA 0.077 58.047 58.000 -0.050 0.000 1.250 214 F CB 0.915 39.879 39.000 -0.060 0.000 1.110 214 F HN -0.136 nan 8.300 nan 0.000 0.570 215 V N 8.408 127.822 119.914 -0.832 0.000 2.293 215 V HA 0.277 4.395 4.120 -0.002 0.000 0.275 215 V C -2.074 173.456 176.094 -0.940 0.000 1.021 215 V CA -1.760 60.169 62.300 -0.619 0.000 0.815 215 V CB 0.868 32.466 31.823 -0.375 0.000 1.025 215 V HN 0.658 nan 8.190 nan 0.000 0.448 216 P HA 0.234 nan 4.420 nan 0.000 0.269 216 P C -0.391 176.429 177.300 -0.801 0.000 1.209 216 P CA 0.005 62.628 63.100 -0.794 0.000 0.776 216 P CB 0.722 31.776 31.700 -1.077 0.000 0.876 217 E N 0.606 120.485 120.200 -0.535 0.000 2.222 217 E HA 0.217 4.566 4.350 -0.002 0.000 0.267 217 E C -0.661 176.108 176.600 0.281 0.000 0.884 217 E CA -0.831 55.501 56.400 -0.112 0.000 0.764 217 E CB 1.893 31.575 29.700 -0.030 0.000 1.169 217 E HN 0.434 nan 8.360 nan 0.000 0.413 218 E N 3.175 123.698 120.200 0.539 0.000 2.313 218 E HA 0.344 4.693 4.350 -0.002 0.000 0.276 218 E C -1.266 175.634 176.600 0.500 0.000 1.031 218 E CA -0.353 56.394 56.400 0.580 0.000 0.857 218 E CB 0.525 30.459 29.700 0.390 0.000 1.040 218 E HN 0.364 nan 8.360 nan 0.000 0.408 219 F N 1.574 121.646 119.950 0.204 0.000 2.678 219 F HA 0.614 5.140 4.527 -0.002 0.000 0.308 219 F C -2.129 173.769 175.800 0.163 0.000 1.118 219 F CA -1.213 56.917 58.000 0.216 0.000 0.959 219 F CB 0.661 39.734 39.000 0.122 0.000 1.305 219 F HN 0.294 nan 8.300 nan 0.000 0.443 220 W N 1.304 122.643 121.300 0.065 0.000 2.719 220 W HA 0.696 5.355 4.660 -0.002 0.000 0.352 220 W C -0.699 175.882 176.519 0.104 0.000 1.085 220 W CA -0.679 56.677 57.345 0.019 0.000 1.187 220 W CB 1.714 31.188 29.460 0.023 0.000 1.417 220 W HN 0.793 nan 8.180 nan 0.000 0.557 221 E N 0.660 121.100 120.200 0.399 0.000 2.256 221 E HA 0.697 5.045 4.350 -0.002 0.000 0.267 221 E C -1.798 175.055 176.600 0.420 0.000 0.892 221 E CA -0.699 55.917 56.400 0.362 0.000 0.775 221 E CB 2.194 32.012 29.700 0.197 0.000 1.207 221 E HN 0.253 nan 8.360 nan 0.000 0.420 222 V N 3.648 123.820 119.914 0.429 0.000 2.577 222 V HA 0.331 4.450 4.120 -0.002 0.000 0.303 222 V C -1.019 175.171 176.094 0.161 0.000 1.042 222 V CA -0.896 61.577 62.300 0.289 0.000 0.872 222 V CB 1.877 33.859 31.823 0.265 0.000 0.998 222 V HN 0.683 nan 8.190 nan 0.000 0.423 223 D N 3.185 123.655 120.400 0.116 0.000 2.252 223 D HA 0.775 5.414 4.640 -0.002 0.000 0.245 223 D C -0.235 176.084 176.300 0.031 0.000 1.009 223 D CA -0.159 53.884 54.000 0.072 0.000 0.870 223 D CB 2.520 43.364 40.800 0.072 0.000 1.251 223 D HN 0.714 nan 8.370 nan 0.000 0.460 224 A N 0.898 123.725 122.820 0.011 0.000 2.343 224 A HA 0.591 4.910 4.320 -0.002 0.000 0.316 224 A C -0.456 177.093 177.584 -0.057 0.000 1.104 224 A CA -0.649 51.367 52.037 -0.035 0.000 0.768 224 A CB 1.037 20.016 19.000 -0.035 0.000 1.213 224 A HN 0.334 nan 8.150 nan 0.000 0.456 225 S N 1.457 117.107 115.700 -0.083 0.000 2.429 225 S HA 0.696 5.165 4.470 -0.002 0.000 0.302 225 S C 0.329 174.849 174.600 -0.134 0.000 1.115 225 S CA -0.179 57.974 58.200 -0.078 0.000 1.095 225 S CB 1.054 64.222 63.200 -0.054 0.000 0.987 225 S HN 1.069 nan 8.310 nan 0.000 0.474 226 T N -0.538 113.942 114.554 -0.124 0.000 2.864 226 T HA 0.837 5.186 4.350 -0.002 0.000 0.289 226 T C -0.466 174.181 174.700 -0.089 0.000 1.082 226 T CA -0.889 61.118 62.100 -0.156 0.000 1.009 226 T CB 1.604 70.354 68.868 -0.196 0.000 1.234 226 T HN 0.513 nan 8.240 nan 0.000 0.526 227 T N -0.818 113.689 114.554 -0.080 0.000 2.876 227 T HA 0.683 5.032 4.350 -0.002 0.000 0.289 227 T C 0.371 175.053 174.700 -0.031 0.000 1.014 227 T CA -0.594 61.479 62.100 -0.045 0.000 0.986 227 T CB 1.224 70.069 68.868 -0.039 0.000 1.021 227 T HN 1.078 nan 8.240 nan 0.000 0.458 228 T N -0.126 114.419 114.554 -0.016 0.000 2.788 228 T HA 0.396 4.745 4.350 -0.002 0.000 0.280 228 T C -1.707 172.991 174.700 -0.003 0.000 0.984 228 T CA -1.600 60.498 62.100 -0.004 0.000 0.972 228 T CB 0.063 68.932 68.868 0.001 0.000 1.039 228 T HN 0.302 nan 8.240 nan 0.000 0.530 229 P HA -0.110 nan 4.420 nan 0.000 0.217 229 P C 1.669 178.970 177.300 0.001 0.000 1.148 229 P CA 1.356 64.458 63.100 0.004 0.000 0.828 229 P CB -0.140 31.564 31.700 0.007 0.000 0.783 230 S N -2.411 113.290 115.700 0.001 0.000 2.562 230 S HA 0.216 4.685 4.470 -0.002 0.000 0.221 230 S C 1.679 176.277 174.600 -0.002 0.000 0.975 230 S CA 0.598 58.798 58.200 0.001 0.000 0.918 230 S CB -1.031 62.170 63.200 0.002 0.000 0.772 230 S HN 0.293 nan 8.310 nan 0.000 0.531 231 G N 0.665 109.462 108.800 -0.005 0.000 2.175 231 G HA2 -0.220 3.739 3.960 -0.002 0.000 0.244 231 G HA3 -0.220 3.739 3.960 -0.002 0.000 0.244 231 G C -0.277 174.617 174.900 -0.009 0.000 0.982 231 G CA -0.016 45.079 45.100 -0.008 0.000 0.641 231 G HN 0.604 nan 8.290 nan 0.000 0.527 232 E N 0.593 120.789 120.200 -0.007 0.000 2.366 232 E HA 0.536 4.885 4.350 -0.002 0.000 0.266 232 E C 0.785 177.379 176.600 -0.011 0.000 1.051 232 E CA 0.045 56.441 56.400 -0.006 0.000 0.884 232 E CB 1.049 30.748 29.700 -0.001 0.000 1.006 232 E HN 0.640 nan 8.360 nan 0.000 0.417 233 A N 2.760 125.574 122.820 -0.011 0.000 2.440 233 A HA 0.319 4.638 4.320 -0.002 0.000 0.251 233 A C -0.669 176.908 177.584 -0.012 0.000 1.089 233 A CA -0.213 51.814 52.037 -0.016 0.000 0.779 233 A CB 0.160 19.151 19.000 -0.013 0.000 1.022 233 A HN 0.364 nan 8.150 nan 0.000 0.492 234 L N 2.558 123.770 121.223 -0.018 0.000 2.491 234 L HA 0.674 5.013 4.340 -0.002 0.000 0.267 234 L C -0.022 176.839 176.870 -0.014 0.000 0.971 234 L CA -0.081 54.753 54.840 -0.010 0.000 0.857 234 L CB 1.353 43.409 42.059 -0.006 0.000 1.226 234 L HN 0.853 nan 8.230 nan 0.000 0.408 235 A N 6.047 128.866 122.820 -0.002 0.000 2.301 235 A HA 0.808 5.127 4.320 -0.002 0.000 0.298 235 A C -0.955 176.639 177.584 0.017 0.000 1.185 235 A CA -0.342 51.696 52.037 0.002 0.000 0.830 235 A CB 0.359 19.364 19.000 0.009 0.000 1.112 235 A HN 0.740 nan 8.150 nan 0.000 0.508 236 L N 1.269 122.505 121.223 0.022 0.000 2.354 236 L HA 0.565 4.904 4.340 -0.002 0.000 0.264 236 L C -0.057 176.845 176.870 0.054 0.000 1.008 236 L CA -0.560 54.306 54.840 0.044 0.000 0.819 236 L CB 2.155 44.251 42.059 0.061 0.000 1.339 236 L HN 0.843 nan 8.230 nan 0.000 0.420 237 Q N 1.121 120.961 119.800 0.068 0.000 2.333 237 Q HA 0.483 4.822 4.340 -0.002 0.000 0.267 237 Q C -1.394 174.657 176.000 0.084 0.000 1.012 237 Q CA -0.743 55.110 55.803 0.082 0.000 0.824 237 Q CB 2.397 31.188 28.738 0.089 0.000 1.290 237 Q HN 0.467 nan 8.270 nan 0.000 0.449 238 V N 3.906 123.859 119.914 0.065 0.000 2.521 238 V HA 0.052 4.171 4.120 -0.002 0.000 0.286 238 V C 1.205 177.373 176.094 0.123 0.000 1.034 238 V CA 0.892 63.186 62.300 -0.009 0.000 1.045 238 V CB 0.771 32.383 31.823 -0.351 0.000 0.974 238 V HN 1.074 nan 8.190 nan 0.000 0.480 239 T N 0.887 115.526 114.554 0.142 0.000 2.999 239 T HA 0.234 4.583 4.350 -0.002 0.000 0.247 239 T C 0.442 175.107 174.700 -0.058 0.000 1.012 239 T CA 0.164 62.331 62.100 0.112 0.000 1.048 239 T CB 0.186 69.165 68.868 0.185 0.000 1.020 239 T HN 0.650 nan 8.240 nan 0.000 0.478 240 H N 0.039 119.203 119.070 0.157 0.000 2.928 240 H HA 0.766 5.321 4.556 -0.002 0.000 0.371 240 H C -1.166 174.199 175.328 0.061 0.000 1.186 240 H CA -0.789 55.339 56.048 0.134 0.000 1.134 240 H CB 1.877 31.674 29.762 0.058 0.000 1.824 240 H HN 0.237 nan 8.280 nan 0.000 0.554 241 Q N 1.399 121.268 119.800 0.114 0.000 2.263 241 Q HA 0.276 4.614 4.340 -0.002 0.000 0.266 241 Q C -0.890 175.022 176.000 -0.147 0.000 1.002 241 Q CA -0.694 54.961 55.803 -0.247 0.000 0.790 241 Q CB 0.873 29.456 28.738 -0.259 0.000 1.272 241 Q HN 0.774 nan 8.270 nan 0.000 0.435 242 N N 3.893 122.466 118.700 -0.212 0.000 2.735 242 N HA -0.197 4.542 4.740 -0.002 0.000 0.248 242 N C -1.029 174.457 175.510 -0.040 0.000 1.083 242 N CA 1.605 54.586 53.050 -0.116 0.000 0.703 242 N CB -0.741 37.684 38.487 -0.103 0.000 1.005 242 N HN 1.003 nan 8.380 nan 0.000 0.550 243 D N -3.036 117.355 120.400 -0.014 0.000 3.079 243 D HA -0.174 4.464 4.640 -0.002 0.000 0.214 243 D C -0.114 176.256 176.300 0.117 0.000 1.145 243 D CA 1.264 55.270 54.000 0.010 0.000 0.958 243 D CB -0.509 40.276 40.800 -0.026 0.000 1.117 243 D HN 0.451 nan 8.370 nan 0.000 0.416 244 K N -0.073 120.422 120.400 0.158 0.000 2.267 244 K HA 0.536 4.855 4.320 -0.002 0.000 0.246 244 K C -2.609 174.089 176.600 0.164 0.000 0.954 244 K CA -1.963 54.423 56.287 0.165 0.000 0.824 244 K CB 1.201 33.744 32.500 0.071 0.000 1.167 244 K HN -0.195 nan 8.250 nan 0.000 0.431 245 P HA -0.031 nan 4.420 nan 0.000 0.262 245 P C -0.610 176.700 177.300 0.017 0.000 1.182 245 P CA 0.100 63.118 63.100 -0.136 0.000 0.761 245 P CB 0.116 31.757 31.700 -0.098 0.000 0.795 246 F N 5.139 125.024 119.950 -0.107 0.000 2.413 246 F HA 0.381 4.907 4.527 -0.002 0.000 0.359 246 F C 0.676 176.517 175.800 0.069 0.000 1.122 246 F CA -0.223 57.796 58.000 0.031 0.000 1.160 246 F CB 0.314 39.380 39.000 0.110 0.000 1.146 246 F HN 0.178 nan 8.300 nan 0.000 0.514 247 R N 7.889 128.126 120.500 -0.438 0.000 3.033 247 R HA 0.255 4.594 4.340 -0.002 0.000 0.236 247 R C -2.931 173.235 176.300 -0.224 0.000 1.774 247 R CA -1.383 54.546 56.100 -0.285 0.000 1.401 247 R CB 0.604 30.842 30.300 -0.103 0.000 1.539 247 R HN 0.395 nan 8.270 nan 0.000 0.618 248 P HA 0.020 nan 4.420 nan 0.000 0.271 248 P C 0.657 178.029 177.300 0.121 0.000 1.218 248 P CA -0.147 62.869 63.100 -0.139 0.000 0.780 248 P CB 1.557 33.128 31.700 -0.215 0.000 0.901 249 V N -1.007 118.980 119.914 0.121 0.000 3.621 249 V HA 0.210 4.329 4.120 -0.002 0.000 0.285 249 V C 0.554 176.816 176.094 0.280 0.000 1.346 249 V CA 0.125 62.571 62.300 0.244 0.000 1.104 249 V CB -1.203 30.713 31.823 0.155 0.000 0.913 249 V HN 0.738 nan 8.190 nan 0.000 0.432 250 N N -1.156 117.608 118.700 0.106 0.000 2.934 250 N HA 0.326 5.065 4.740 -0.002 0.000 0.253 250 N C -0.053 175.195 175.510 -0.436 0.000 1.466 250 N CA -0.784 52.293 53.050 0.045 0.000 0.858 250 N CB 1.752 40.264 38.487 0.042 0.000 1.459 250 N HN -0.188 nan 8.380 nan 0.000 0.532 251 K N 0.565 120.735 120.400 -0.383 0.000 2.057 251 K HA -0.110 4.209 4.320 -0.002 0.000 0.207 251 K C 1.506 177.856 176.600 -0.416 0.000 1.049 251 K CA 1.799 57.705 56.287 -0.635 0.000 0.931 251 K CB -0.067 32.268 32.500 -0.274 0.000 0.714 251 K HN 0.486 nan 8.250 nan 0.000 0.440 252 E N 0.472 120.539 120.200 -0.222 0.000 2.038 252 E HA -0.254 4.095 4.350 -0.002 0.000 0.195 252 E C 2.177 178.697 176.600 -0.133 0.000 1.000 252 E CA 1.426 57.743 56.400 -0.138 0.000 0.803 252 E CB -0.020 29.636 29.700 -0.074 0.000 0.750 252 E HN 0.349 nan 8.360 nan 0.000 0.448 253 Q N -0.080 119.637 119.800 -0.138 0.000 2.124 253 Q HA -0.129 4.210 4.340 -0.002 0.000 0.202 253 Q C 2.280 178.228 176.000 -0.087 0.000 0.977 253 Q CA 1.631 57.384 55.803 -0.084 0.000 0.850 253 Q CB -0.127 28.567 28.738 -0.073 0.000 0.901 253 Q HN 0.231 nan 8.270 nan 0.000 0.429 254 T N 0.968 115.369 114.554 -0.254 0.000 2.708 254 T HA -0.144 4.205 4.350 -0.002 0.000 0.266 254 T C 1.813 176.446 174.700 -0.111 0.000 1.037 254 T CA 0.984 62.950 62.100 -0.222 0.000 1.146 254 T CB -0.105 68.369 68.868 -0.655 0.000 0.865 254 T HN 0.184 nan 8.240 nan 0.000 0.435 255 Q N 0.668 120.363 119.800 -0.175 0.000 2.170 255 Q HA 0.056 4.395 4.340 -0.002 0.000 0.203 255 Q C 2.650 178.634 176.000 -0.027 0.000 0.976 255 Q CA 1.384 57.130 55.803 -0.095 0.000 0.858 255 Q CB -0.666 28.008 28.738 -0.108 0.000 0.907 255 Q HN 0.576 nan 8.270 nan 0.000 0.433 256 A N 0.829 123.644 122.820 -0.008 0.000 1.902 256 A HA -0.064 4.255 4.320 -0.002 0.000 0.217 256 A C 2.297 179.939 177.584 0.097 0.000 1.181 256 A CA 1.805 53.865 52.037 0.040 0.000 0.623 256 A CB -0.562 18.465 19.000 0.045 0.000 0.818 256 A HN 0.356 nan 8.150 nan 0.000 0.443 257 A N -0.654 122.257 122.820 0.151 0.000 1.898 257 A HA 0.046 4.365 4.320 -0.002 0.000 0.216 257 A C 2.197 179.779 177.584 -0.002 0.000 1.181 257 A CA 1.603 53.783 52.037 0.238 0.000 0.620 257 A CB -0.874 18.409 19.000 0.472 0.000 0.819 257 A HN 0.361 nan 8.150 nan 0.000 0.442 258 V N 0.014 119.927 119.914 -0.001 0.000 2.407 258 V HA -0.227 3.892 4.120 -0.002 0.000 0.248 258 V C 2.783 178.850 176.094 -0.046 0.000 1.055 258 V CA 2.306 64.576 62.300 -0.049 0.000 1.049 258 V CB -0.719 31.093 31.823 -0.019 0.000 0.662 258 V HN 0.561 nan 8.190 nan 0.000 0.455 259 S N -0.084 115.610 115.700 -0.012 0.000 2.368 259 S HA -0.106 4.362 4.470 -0.002 0.000 0.225 259 S C 1.869 176.472 174.600 0.006 0.000 1.030 259 S CA 1.474 59.675 58.200 0.001 0.000 0.999 259 S CB -0.292 62.917 63.200 0.015 0.000 0.844 259 S HN 0.477 nan 8.310 nan 0.000 0.459 260 L N 0.783 122.019 121.223 0.021 0.000 2.056 260 L HA -0.036 4.303 4.340 -0.002 0.000 0.207 260 L C 2.226 179.065 176.870 -0.051 0.000 1.078 260 L CA 0.946 55.817 54.840 0.051 0.000 0.749 260 L CB -0.539 41.658 42.059 0.231 0.000 0.901 260 L HN 0.271 nan 8.230 nan 0.000 0.433 261 L N -0.339 120.748 121.223 -0.226 0.000 2.131 261 L HA -0.204 4.135 4.340 -0.002 0.000 0.210 261 L C 2.518 179.386 176.870 -0.004 0.000 1.092 261 L CA 1.204 55.886 54.840 -0.263 0.000 0.759 261 L CB -0.434 41.384 42.059 -0.401 0.000 0.903 261 L HN 0.302 nan 8.230 nan 0.000 0.435 262 E N 0.104 120.299 120.200 -0.009 0.000 2.153 262 E HA -0.220 4.129 4.350 -0.002 0.000 0.194 262 E C 1.896 178.530 176.600 0.057 0.000 0.988 262 E CA 1.037 57.454 56.400 0.028 0.000 0.811 262 E CB 0.037 29.740 29.700 0.005 0.000 0.746 262 E HN 0.494 nan 8.360 nan 0.000 0.466 263 K N 0.330 120.756 120.400 0.044 0.000 2.356 263 K HA 0.187 4.506 4.320 -0.002 0.000 0.195 263 K C 0.709 177.343 176.600 0.057 0.000 1.037 263 K CA -0.011 56.304 56.287 0.046 0.000 1.014 263 K CB 0.559 33.078 32.500 0.031 0.000 0.815 263 K HN -0.032 nan 8.250 nan 0.000 0.507 264 A N 1.921 124.768 122.820 0.045 0.000 2.406 264 A HA 0.159 4.478 4.320 -0.002 0.000 0.243 264 A C -0.032 177.574 177.584 0.036 0.000 1.082 264 A CA -0.125 51.893 52.037 -0.033 0.000 0.786 264 A CB 0.332 19.192 19.000 -0.233 0.000 1.029 264 A HN 0.074 nan 8.150 nan 0.000 0.495 265 R N 0.320 120.805 120.500 -0.025 0.000 2.265 265 R HA 0.355 4.694 4.340 -0.002 0.000 0.319 265 R C -1.645 174.643 176.300 -0.019 0.000 1.006 265 R CA -0.022 56.115 56.100 0.063 0.000 0.880 265 R CB 0.706 31.027 30.300 0.035 0.000 1.077 265 R HN 0.663 nan 8.270 nan 0.000 0.454 266 Y N 0.403 120.703 120.300 -0.000 0.000 2.342 266 Y HA 0.325 4.873 4.550 -0.002 0.000 0.334 266 Y C 0.782 176.685 175.900 0.004 0.000 1.067 266 Y CA -0.297 57.804 58.100 0.001 0.000 1.128 266 Y CB 1.746 40.201 38.460 -0.009 0.000 1.200 266 Y HN 0.573 nan 8.280 nan 0.000 0.464 267 S N 0.353 116.122 115.700 0.115 0.000 2.556 267 S HA 0.657 5.126 4.470 -0.002 0.000 0.271 267 S C -1.553 173.084 174.600 0.061 0.000 1.135 267 S CA -1.041 57.204 58.200 0.075 0.000 0.858 267 S CB 1.107 64.331 63.200 0.040 0.000 1.114 267 S HN 0.290 nan 8.310 nan 0.000 0.468 268 V N 3.610 123.554 119.914 0.050 0.000 2.427 268 V HA 0.204 4.323 4.120 -0.002 0.000 0.268 268 V C 1.083 177.193 176.094 0.026 0.000 1.046 268 V CA -0.211 62.113 62.300 0.040 0.000 0.970 268 V CB 0.162 32.006 31.823 0.035 0.000 1.001 268 V HN 0.911 nan 8.190 nan 0.000 0.476 269 L N 3.196 124.432 121.223 0.022 0.000 2.209 269 L HA 0.259 4.598 4.340 -0.002 0.000 0.207 269 L C 1.009 177.884 176.870 0.009 0.000 1.094 269 L CA 0.955 55.801 54.840 0.010 0.000 0.790 269 L CB 0.187 42.247 42.059 0.002 0.000 0.932 269 L HN 0.769 nan 8.230 nan 0.000 0.447 270 E N -0.223 119.985 120.200 0.014 0.000 2.378 270 E HA 0.272 4.621 4.350 -0.002 0.000 0.283 270 E C -1.154 175.456 176.600 0.017 0.000 0.979 270 E CA -0.708 55.699 56.400 0.012 0.000 0.795 270 E CB 1.840 31.545 29.700 0.007 0.000 1.221 270 E HN -0.069 nan 8.360 nan 0.000 0.428 271 R N 3.369 123.879 120.500 0.016 0.000 2.451 271 R HA 0.274 4.613 4.340 -0.002 0.000 0.307 271 R C -1.372 174.938 176.300 0.017 0.000 0.965 271 R CA -0.460 55.651 56.100 0.019 0.000 0.865 271 R CB 1.579 31.890 30.300 0.019 0.000 1.174 271 R HN 0.643 nan 8.270 nan 0.000 0.455 272 E N 3.929 124.140 120.200 0.019 0.000 2.145 272 E HA 0.181 4.530 4.350 -0.002 0.000 0.270 272 E C -1.277 175.336 176.600 0.021 0.000 0.906 272 E CA -0.719 55.692 56.400 0.018 0.000 0.761 272 E CB 1.179 30.889 29.700 0.017 0.000 1.116 272 E HN 0.496 nan 8.360 nan 0.000 0.408 273 D N 5.291 125.704 120.400 0.021 0.000 2.381 273 D HA 0.238 4.877 4.640 -0.002 0.000 0.235 273 D C -0.721 175.595 176.300 0.026 0.000 1.068 273 D CA -0.386 53.629 54.000 0.025 0.000 0.832 273 D CB 1.486 42.300 40.800 0.023 0.000 1.101 273 D HN 0.436 nan 8.370 nan 0.000 0.515 274 K N 0.449 120.869 120.400 0.032 0.000 2.498 274 K HA 0.567 4.886 4.320 -0.002 0.000 0.254 274 K C -3.212 173.416 176.600 0.048 0.000 0.933 274 K CA -1.773 54.535 56.287 0.034 0.000 0.806 274 K CB 2.978 35.495 32.500 0.029 0.000 1.301 274 K HN -0.036 nan 8.250 nan 0.000 0.432 275 P HA 0.044 nan 4.420 nan 0.000 0.276 275 P C -0.711 176.637 177.300 0.081 0.000 1.230 275 P CA 0.008 63.149 63.100 0.067 0.000 0.776 275 P CB 1.209 32.938 31.700 0.048 0.000 0.888 276 T N -0.650 113.979 114.554 0.125 0.000 2.907 276 T HA 0.794 5.142 4.350 -0.002 0.000 0.290 276 T C -0.236 174.593 174.700 0.215 0.000 1.066 276 T CA -0.645 61.535 62.100 0.134 0.000 1.012 276 T CB 1.593 70.522 68.868 0.101 0.000 1.184 276 T HN 0.541 nan 8.240 nan 0.000 0.522 277 T N -1.726 112.949 114.554 0.202 0.000 2.883 277 T HA 0.755 5.104 4.350 -0.002 0.000 0.301 277 T C -0.555 174.308 174.700 0.272 0.000 1.158 277 T CA -0.773 61.485 62.100 0.263 0.000 1.007 277 T CB 1.516 70.489 68.868 0.176 0.000 1.186 277 T HN 1.201 nan 8.240 nan 0.000 0.499 278 S N 0.635 116.564 115.700 0.383 0.000 2.482 278 S HA 0.766 5.235 4.470 -0.002 0.000 0.303 278 S C -0.767 174.075 174.600 0.404 0.000 1.091 278 S CA -0.957 57.483 58.200 0.400 0.000 1.057 278 S CB 1.684 65.226 63.200 0.569 0.000 1.031 278 S HN 0.978 nan 8.310 nan 0.000 0.485 279 K N 2.718 123.206 120.400 0.146 0.000 2.207 279 K HA 0.657 4.975 4.320 -0.002 0.000 0.255 279 K C -2.816 173.403 176.600 -0.635 0.000 0.941 279 K CA -2.094 54.123 56.287 -0.116 0.000 0.825 279 K CB 1.215 33.675 32.500 -0.066 0.000 1.119 279 K HN 0.458 nan 8.250 nan 0.000 0.430 280 P HA 0.163 nan 4.420 nan 0.000 0.274 280 P C -0.135 176.716 177.300 -0.748 0.000 1.237 280 P CA -0.365 61.779 63.100 -1.594 0.000 0.793 280 P CB 0.840 31.880 31.700 -1.099 0.000 0.977 281 G N 0.533 108.916 108.800 -0.696 0.000 2.599 281 G HA2 0.440 4.399 3.960 -0.002 0.000 0.264 281 G HA3 0.440 4.399 3.960 -0.002 0.000 0.264 281 G C -0.063 174.457 174.900 -0.633 0.000 1.200 281 G CA -0.273 44.539 45.100 -0.479 0.000 0.896 281 G HN 0.683 nan 8.290 nan 0.000 0.536 282 A N 1.208 123.609 122.820 -0.697 0.000 2.386 282 A HA 0.588 4.907 4.320 -0.002 0.000 0.246 282 A C -1.535 175.581 177.584 -0.779 0.000 1.089 282 A CA -0.856 50.472 52.037 -1.182 0.000 0.790 282 A CB 0.018 18.594 19.000 -0.707 0.000 1.042 282 A HN 0.587 nan 8.150 nan 0.000 0.497 283 P HA 0.163 nan 4.420 nan 0.000 0.272 283 P C -0.647 176.485 177.300 -0.279 0.000 1.230 283 P CA 0.002 62.862 63.100 -0.399 0.000 0.788 283 P CB 0.225 31.843 31.700 -0.136 0.000 0.949 284 F N 0.951 120.845 119.950 -0.094 0.000 2.496 284 F HA 0.180 4.706 4.527 -0.002 0.000 0.344 284 F C 1.321 177.084 175.800 -0.061 0.000 1.155 284 F CA 0.101 58.054 58.000 -0.077 0.000 1.302 284 F CB -0.248 38.720 39.000 -0.053 0.000 1.159 284 F HN 0.194 nan 8.300 nan 0.000 0.595 285 I N -2.403 118.277 120.570 0.183 0.000 3.170 285 I HA 0.477 4.646 4.170 -0.002 0.000 0.312 285 I C 0.823 176.965 176.117 0.042 0.000 1.085 285 I CA -0.831 60.518 61.300 0.081 0.000 0.999 285 I CB 1.353 39.387 38.000 0.057 0.000 1.233 285 I HN 0.435 nan 8.210 nan 0.000 0.467 286 T N 1.217 115.783 114.554 0.020 0.000 2.635 286 T HA -0.213 4.136 4.350 -0.002 0.000 0.267 286 T C 1.954 176.619 174.700 -0.059 0.000 1.040 286 T CA 2.659 64.758 62.100 -0.001 0.000 1.156 286 T CB -0.568 68.343 68.868 0.072 0.000 0.863 286 T HN 0.870 nan 8.240 nan 0.000 0.430 287 S N 1.976 117.615 115.700 -0.102 0.000 2.359 287 S HA -0.200 4.269 4.470 -0.002 0.000 0.224 287 S C 2.332 176.815 174.600 -0.195 0.000 1.035 287 S CA 1.994 60.001 58.200 -0.323 0.000 1.018 287 S CB -1.409 61.539 63.200 -0.421 0.000 0.876 287 S HN 0.744 nan 8.310 nan 0.000 0.448 288 T N 0.324 114.829 114.554 -0.081 0.000 2.951 288 T HA 0.096 4.445 4.350 -0.002 0.000 0.268 288 T C 1.726 176.329 174.700 -0.162 0.000 1.073 288 T CA 0.952 63.049 62.100 -0.005 0.000 1.134 288 T CB -0.635 68.335 68.868 0.171 0.000 0.884 288 T HN 0.270 nan 8.240 nan 0.000 0.479 289 L N 1.098 122.124 121.223 -0.328 0.000 2.056 289 L HA 0.035 4.374 4.340 -0.002 0.000 0.207 289 L C 2.690 179.317 176.870 -0.405 0.000 1.078 289 L CA 1.674 56.075 54.840 -0.732 0.000 0.749 289 L CB -0.848 40.925 42.059 -0.476 0.000 0.901 289 L HN 0.241 nan 8.230 nan 0.000 0.433 290 Q N -0.920 118.745 119.800 -0.225 0.000 2.084 290 Q HA -0.260 4.079 4.340 -0.002 0.000 0.202 290 Q C 2.224 178.158 176.000 -0.111 0.000 0.978 290 Q CA 2.165 57.889 55.803 -0.132 0.000 0.844 290 Q CB -0.200 28.473 28.738 -0.107 0.000 0.898 290 Q HN 0.673 nan 8.270 nan 0.000 0.426 291 Q N 0.026 119.752 119.800 -0.124 0.000 2.020 291 Q HA -0.149 4.190 4.340 -0.002 0.000 0.202 291 Q C 2.173 178.134 176.000 -0.065 0.000 0.982 291 Q CA 1.379 57.139 55.803 -0.072 0.000 0.838 291 Q CB -0.255 28.448 28.738 -0.057 0.000 0.899 291 Q HN 0.372 nan 8.270 nan 0.000 0.423 292 A N 1.170 123.929 122.820 -0.102 0.000 1.902 292 A HA -0.128 4.191 4.320 -0.002 0.000 0.217 292 A C 2.308 179.825 177.584 -0.112 0.000 1.181 292 A CA 1.656 53.653 52.037 -0.067 0.000 0.623 292 A CB -0.842 18.146 19.000 -0.020 0.000 0.818 292 A HN 0.404 nan 8.150 nan 0.000 0.443 293 A N -1.018 121.699 122.820 -0.171 0.000 1.969 293 A HA -0.062 4.257 4.320 -0.002 0.000 0.218 293 A C 2.452 179.963 177.584 -0.122 0.000 1.169 293 A CA 2.098 54.051 52.037 -0.139 0.000 0.635 293 A CB -0.776 18.215 19.000 -0.015 0.000 0.810 293 A HN 0.540 nan 8.150 nan 0.000 0.445 294 S N -0.528 115.143 115.700 -0.049 0.000 2.345 294 S HA -0.146 4.323 4.470 -0.002 0.000 0.219 294 S C 2.298 176.875 174.600 -0.038 0.000 1.031 294 S CA 2.343 60.537 58.200 -0.011 0.000 0.984 294 S CB -0.674 62.540 63.200 0.023 0.000 0.874 294 S HN 0.808 nan 8.310 nan 0.000 0.451 295 T N 0.040 114.573 114.554 -0.034 0.000 2.857 295 T HA 0.049 4.397 4.350 -0.002 0.000 0.266 295 T C 1.900 176.574 174.700 -0.045 0.000 1.048 295 T CA 0.695 62.781 62.100 -0.023 0.000 1.139 295 T CB -0.351 68.516 68.868 -0.001 0.000 0.874 295 T HN 0.395 nan 8.240 nan 0.000 0.455 296 R N 0.473 120.931 120.500 -0.070 0.000 2.112 296 R HA 0.365 4.704 4.340 -0.002 0.000 0.216 296 R C 2.126 178.323 176.300 -0.170 0.000 1.080 296 R CA 0.687 56.738 56.100 -0.082 0.000 0.996 296 R CB -0.131 30.144 30.300 -0.042 0.000 0.902 296 R HN 0.369 nan 8.270 nan 0.000 0.449 297 L N -0.985 120.046 121.223 -0.321 0.000 2.731 297 L HA 0.334 4.673 4.340 -0.002 0.000 0.240 297 L C 0.851 177.399 176.870 -0.536 0.000 1.120 297 L CA 0.197 54.672 54.840 -0.607 0.000 0.913 297 L CB 0.761 42.056 42.059 -1.273 0.000 1.213 297 L HN 0.398 nan 8.230 nan 0.000 0.515 298 G N 0.507 109.154 108.800 -0.254 0.000 2.160 298 G HA2 -0.281 3.677 3.960 -0.002 0.000 0.251 298 G HA3 -0.281 3.677 3.960 -0.002 0.000 0.251 298 G C -0.065 174.925 174.900 0.150 0.000 1.008 298 G CA -0.277 44.797 45.100 -0.044 0.000 0.724 298 G HN 0.101 nan 8.290 nan 0.000 0.514 299 F N 1.396 121.346 119.950 0.000 0.000 2.410 299 F HA 0.614 5.140 4.527 -0.002 0.000 0.348 299 F C 1.285 177.083 175.800 -0.003 0.000 1.106 299 F CA -1.143 56.856 58.000 -0.002 0.000 1.163 299 F CB 0.864 39.860 39.000 -0.007 0.000 1.129 299 F HN 0.197 nan 8.300 nan 0.000 0.516 300 G N 1.514 110.424 108.800 0.183 0.000 2.569 300 G HA2 0.358 4.317 3.960 -0.002 0.000 0.249 300 G HA3 0.358 4.317 3.960 -0.002 0.000 0.249 300 G C 1.025 175.979 174.900 0.090 0.000 1.216 300 G CA -0.206 44.956 45.100 0.103 0.000 0.845 300 G HN 0.675 nan 8.290 nan 0.000 0.568 301 V N 0.291 120.251 119.914 0.077 0.000 2.392 301 V HA -0.172 3.947 4.120 -0.002 0.000 0.249 301 V C 2.422 178.543 176.094 0.045 0.000 1.059 301 V CA 2.379 64.715 62.300 0.059 0.000 1.051 301 V CB -0.779 31.082 31.823 0.064 0.000 0.658 301 V HN 0.758 nan 8.190 nan 0.000 0.455 302 K N 0.959 121.385 120.400 0.043 0.000 2.025 302 K HA -0.229 4.090 4.320 -0.002 0.000 0.207 302 K C 2.439 179.041 176.600 0.003 0.000 1.049 302 K CA 1.982 58.285 56.287 0.027 0.000 0.933 302 K CB -0.295 32.221 32.500 0.027 0.000 0.714 302 K HN 0.577 nan 8.250 nan 0.000 0.438 303 K N -0.032 120.359 120.400 -0.014 0.000 2.032 303 K HA -0.136 4.183 4.320 -0.002 0.000 0.209 303 K C 1.885 178.440 176.600 -0.076 0.000 1.048 303 K CA 2.038 58.280 56.287 -0.075 0.000 0.927 303 K CB -0.197 32.220 32.500 -0.138 0.000 0.712 303 K HN 0.128 nan 8.250 nan 0.000 0.441 304 T N 1.452 115.998 114.554 -0.014 0.000 2.684 304 T HA -0.159 4.190 4.350 -0.002 0.000 0.267 304 T C 1.782 176.487 174.700 0.008 0.000 1.036 304 T CA 1.640 63.755 62.100 0.026 0.000 1.148 304 T CB -0.077 68.829 68.868 0.064 0.000 0.863 304 T HN 0.201 nan 8.240 nan 0.000 0.436 305 M N 0.510 120.113 119.600 0.005 0.000 2.229 305 M HA 0.108 4.587 4.480 -0.002 0.000 0.264 305 M C 2.252 178.559 176.300 0.013 0.000 1.063 305 M CA 1.020 56.322 55.300 0.003 0.000 1.114 305 M CB -1.077 31.526 32.600 0.004 0.000 1.387 305 M HN 0.266 nan 8.290 nan 0.000 0.420 306 M N 0.073 119.677 119.600 0.007 0.000 2.099 306 M HA -0.152 4.327 4.480 -0.002 0.000 0.262 306 M C 1.909 178.223 176.300 0.024 0.000 1.067 306 M CA 1.677 56.986 55.300 0.014 0.000 1.124 306 M CB -0.433 32.164 32.600 -0.006 0.000 1.353 306 M HN 0.231 nan 8.290 nan 0.000 0.410 307 M N -0.265 119.337 119.600 0.004 0.000 2.200 307 M HA -0.082 4.397 4.480 -0.002 0.000 0.265 307 M C 2.288 178.637 176.300 0.081 0.000 1.066 307 M CA 1.485 56.799 55.300 0.023 0.000 1.127 307 M CB -0.715 31.871 32.600 -0.024 0.000 1.379 307 M HN 0.401 nan 8.290 nan 0.000 0.420 308 A N 0.144 123.008 122.820 0.074 0.000 1.902 308 A HA -0.248 4.071 4.320 -0.002 0.000 0.217 308 A C 2.033 179.706 177.584 0.149 0.000 1.181 308 A CA 1.917 54.015 52.037 0.103 0.000 0.623 308 A CB -0.844 18.181 19.000 0.042 0.000 0.818 308 A HN 0.581 nan 8.150 nan 0.000 0.443 309 Q N -0.481 119.394 119.800 0.125 0.000 2.084 309 Q HA -0.190 4.149 4.340 -0.002 0.000 0.202 309 Q C 2.271 178.404 176.000 0.220 0.000 0.978 309 Q CA 1.580 57.501 55.803 0.197 0.000 0.844 309 Q CB -0.105 28.720 28.738 0.144 0.000 0.898 309 Q HN 0.678 nan 8.270 nan 0.000 0.426 310 R N -0.106 120.482 120.500 0.147 0.000 2.092 310 R HA -0.091 4.248 4.340 -0.002 0.000 0.231 310 R C 2.426 178.811 176.300 0.142 0.000 1.119 310 R CA 1.198 57.368 56.100 0.117 0.000 0.970 310 R CB -0.297 30.055 30.300 0.087 0.000 0.864 310 R HN 0.321 nan 8.270 nan 0.000 0.440 311 L N -0.353 120.995 121.223 0.208 0.000 2.046 311 L HA -0.213 4.126 4.340 -0.002 0.000 0.208 311 L C 2.523 179.544 176.870 0.253 0.000 1.077 311 L CA 1.287 56.305 54.840 0.297 0.000 0.747 311 L CB -0.552 41.714 42.059 0.345 0.000 0.896 311 L HN 0.189 nan 8.230 nan 0.000 0.432 312 Y N 1.155 121.544 120.300 0.149 0.000 2.163 312 Y HA -0.225 4.324 4.550 -0.002 0.000 0.288 312 Y C 2.390 178.354 175.900 0.106 0.000 1.136 312 Y CA 1.567 59.756 58.100 0.148 0.000 1.147 312 Y CB -0.271 38.294 38.460 0.175 0.000 0.987 312 Y HN 0.163 nan 8.280 nan 0.000 0.509 313 E N 0.039 120.104 120.200 -0.226 0.000 2.268 313 E HA -0.104 4.245 4.350 -0.002 0.000 0.195 313 E C 2.018 178.455 176.600 -0.272 0.000 0.995 313 E CA 0.701 56.904 56.400 -0.329 0.000 0.836 313 E CB -0.200 29.453 29.700 -0.079 0.000 0.763 313 E HN 0.579 nan 8.360 nan 0.000 0.491 314 A N 0.370 123.041 122.820 -0.249 0.000 2.208 314 A HA 0.239 4.558 4.320 -0.002 0.000 0.209 314 A C 1.711 178.926 177.584 -0.614 0.000 1.161 314 A CA 0.775 52.564 52.037 -0.415 0.000 0.782 314 A CB -0.162 18.572 19.000 -0.443 0.000 0.816 314 A HN 0.308 nan 8.150 nan 0.000 0.477 315 G N -2.353 106.213 108.800 -0.391 0.000 2.136 315 G HA2 -0.310 3.648 3.960 -0.002 0.000 0.242 315 G HA3 -0.310 3.648 3.960 -0.002 0.000 0.242 315 G C 0.414 175.248 174.900 -0.109 0.000 0.989 315 G CA 0.633 45.592 45.100 -0.235 0.000 0.682 315 G HN 0.450 nan 8.290 nan 0.000 0.522 316 Y N -0.126 120.229 120.300 0.092 0.000 2.476 316 Y HA 0.443 4.992 4.550 -0.002 0.000 0.283 316 Y C 1.870 177.942 175.900 0.286 0.000 1.109 316 Y CA 0.358 58.544 58.100 0.144 0.000 1.246 316 Y CB 0.167 38.656 38.460 0.048 0.000 1.068 316 Y HN 0.671 nan 8.280 nan 0.000 0.552 317 I N -3.324 117.485 120.570 0.400 0.000 3.174 317 I HA 0.612 4.781 4.170 -0.002 0.000 0.313 317 I C 0.002 176.310 176.117 0.317 0.000 1.155 317 I CA -1.309 60.187 61.300 0.327 0.000 0.977 317 I CB 1.941 40.130 38.000 0.315 0.000 1.248 317 I HN -0.123 nan 8.210 nan 0.000 0.453 318 T N -0.476 114.210 114.554 0.220 0.000 2.788 318 T HA 0.225 4.574 4.350 -0.002 0.000 0.287 318 T C -0.143 174.707 174.700 0.249 0.000 1.007 318 T CA -0.102 62.148 62.100 0.248 0.000 1.005 318 T CB 0.391 69.332 68.868 0.123 0.000 1.012 318 T HN 0.521 nan 8.240 nan 0.000 0.530 319 Y N 2.862 123.149 120.300 -0.020 0.000 2.895 319 Y HA 0.042 4.591 4.550 -0.002 0.000 0.334 319 Y C 1.652 177.407 175.900 -0.242 0.000 1.261 319 Y CA -0.934 56.895 58.100 -0.453 0.000 1.560 319 Y CB 0.412 38.634 38.460 -0.397 0.000 1.253 319 Y HN 0.646 nan 8.280 nan 0.000 0.582 320 M N 4.548 123.716 119.600 -0.721 0.000 2.561 320 M HA 0.206 4.684 4.480 -0.002 0.000 0.238 320 M C -0.525 175.469 176.300 -0.510 0.000 1.131 320 M CA 1.072 56.104 55.300 -0.447 0.000 1.046 320 M CB -0.402 32.043 32.600 -0.258 0.000 1.532 320 M HN 0.559 nan 8.290 nan 0.000 0.497 321 R N 1.201 121.160 120.500 -0.902 0.000 2.287 321 R HA 0.534 4.873 4.340 -0.002 0.000 0.316 321 R C -0.752 175.423 176.300 -0.207 0.000 1.050 321 R CA -0.031 55.773 56.100 -0.493 0.000 0.983 321 R CB 1.100 31.105 30.300 -0.492 0.000 1.140 321 R HN 0.251 nan 8.270 nan 0.000 0.528 322 T N 0.195 114.699 114.554 -0.082 0.000 2.885 322 T HA 0.155 4.503 4.350 -0.002 0.000 0.322 322 T C -1.080 173.640 174.700 0.033 0.000 1.387 322 T CA -0.720 61.383 62.100 0.004 0.000 1.041 322 T CB 1.410 70.290 68.868 0.019 0.000 1.287 322 T HN 0.610 nan 8.240 nan 0.000 0.491 323 D N 0.794 121.219 120.400 0.043 0.000 2.563 323 D HA 0.217 4.856 4.640 -0.002 0.000 0.237 323 D C 0.225 176.552 176.300 0.044 0.000 1.282 323 D CA -0.246 53.787 54.000 0.055 0.000 0.816 323 D CB 0.030 40.867 40.800 0.061 0.000 1.066 323 D HN 0.448 nan 8.370 nan 0.000 0.501 324 S N -0.590 115.134 115.700 0.041 0.000 2.451 324 S HA 0.472 4.941 4.470 -0.002 0.000 0.301 324 S C 0.829 175.456 174.600 0.044 0.000 1.116 324 S CA -0.409 57.816 58.200 0.041 0.000 1.093 324 S CB 1.497 64.721 63.200 0.040 0.000 1.017 324 S HN 0.119 nan 8.310 nan 0.000 0.482 325 T N -1.057 113.527 114.554 0.049 0.000 3.163 325 T HA 0.166 4.515 4.350 -0.002 0.000 0.252 325 T C 0.553 175.304 174.700 0.086 0.000 1.056 325 T CA -0.560 61.569 62.100 0.049 0.000 0.947 325 T CB -0.694 68.204 68.868 0.049 0.000 1.016 325 T HN 0.739 nan 8.240 nan 0.000 0.554 326 N N 1.481 120.227 118.700 0.076 0.000 2.479 326 N HA 0.183 4.922 4.740 -0.002 0.000 0.257 326 N C -0.949 174.615 175.510 0.090 0.000 1.232 326 N CA -0.002 53.097 53.050 0.082 0.000 0.920 326 N CB 0.475 38.998 38.487 0.059 0.000 1.105 326 N HN 0.335 nan 8.380 nan 0.000 0.444 327 L N 1.934 123.221 121.223 0.105 0.000 2.410 327 L HA 0.221 4.559 4.340 -0.002 0.000 0.270 327 L C 0.420 177.350 176.870 0.099 0.000 0.983 327 L CA -0.878 54.035 54.840 0.122 0.000 0.822 327 L CB 1.905 44.080 42.059 0.193 0.000 1.285 327 L HN 0.613 nan 8.230 nan 0.000 0.409 328 S N 1.197 116.949 115.700 0.087 0.000 2.576 328 S HA 0.010 4.479 4.470 -0.002 0.000 0.272 328 S C 0.821 175.469 174.600 0.080 0.000 1.352 328 S CA -0.117 58.126 58.200 0.072 0.000 1.021 328 S CB 1.318 64.556 63.200 0.062 0.000 0.887 328 S HN 0.819 nan 8.310 nan 0.000 0.542 329 Q N 0.644 120.481 119.800 0.062 0.000 2.096 329 Q HA -0.213 4.126 4.340 -0.002 0.000 0.204 329 Q C 1.010 177.052 176.000 0.070 0.000 0.982 329 Q CA 2.169 58.007 55.803 0.058 0.000 0.850 329 Q CB -0.288 28.476 28.738 0.043 0.000 0.901 329 Q HN 0.853 nan 8.270 nan 0.000 0.422 330 D N -0.016 120.425 120.400 0.068 0.000 2.144 330 D HA -0.136 4.503 4.640 -0.002 0.000 0.199 330 D C 1.688 178.052 176.300 0.106 0.000 0.984 330 D CA 1.327 55.372 54.000 0.074 0.000 0.834 330 D CB -0.269 40.567 40.800 0.059 0.000 0.955 330 D HN 0.409 nan 8.370 nan 0.000 0.465 331 A N 0.588 123.482 122.820 0.124 0.000 1.902 331 A HA -0.117 4.202 4.320 -0.002 0.000 0.217 331 A C 2.519 180.270 177.584 0.279 0.000 1.181 331 A CA 1.072 53.231 52.037 0.202 0.000 0.623 331 A CB -0.665 18.434 19.000 0.166 0.000 0.818 331 A HN 0.146 nan 8.150 nan 0.000 0.443 332 V N 1.297 121.323 119.914 0.186 0.000 2.358 332 V HA -0.249 3.870 4.120 -0.002 0.000 0.246 332 V C 2.515 178.660 176.094 0.085 0.000 1.047 332 V CA 2.043 64.415 62.300 0.120 0.000 1.035 332 V CB -0.942 30.930 31.823 0.082 0.000 0.658 332 V HN 0.801 nan 8.190 nan 0.000 0.452 333 N N 0.367 119.121 118.700 0.090 0.000 2.120 333 N HA -0.235 4.504 4.740 -0.002 0.000 0.188 333 N C 2.083 177.652 175.510 0.098 0.000 1.024 333 N CA 2.181 55.278 53.050 0.078 0.000 0.852 333 N CB -0.105 38.423 38.487 0.070 0.000 1.003 333 N HN 0.570 nan 8.380 nan 0.000 0.424 334 M N 0.601 120.279 119.600 0.130 0.000 2.065 334 M HA -0.135 4.344 4.480 -0.002 0.000 0.259 334 M C 2.152 178.557 176.300 0.176 0.000 1.069 334 M CA 1.610 57.008 55.300 0.164 0.000 1.110 334 M CB -0.349 32.367 32.600 0.193 0.000 1.328 334 M HN 0.008 nan 8.290 nan 0.000 0.405 335 V N 0.544 120.540 119.914 0.136 0.000 2.548 335 V HA -0.184 3.935 4.120 -0.002 0.000 0.249 335 V C 2.309 178.423 176.094 0.034 0.000 1.055 335 V CA 1.765 64.063 62.300 -0.004 0.000 1.065 335 V CB -0.573 30.966 31.823 -0.473 0.000 0.681 335 V HN 0.554 nan 8.190 nan 0.000 0.462 336 R N -0.140 120.383 120.500 0.038 0.000 2.092 336 R HA -0.063 4.276 4.340 -0.002 0.000 0.231 336 R C 2.327 178.686 176.300 0.097 0.000 1.119 336 R CA 1.338 57.472 56.100 0.058 0.000 0.970 336 R CB -0.780 29.546 30.300 0.043 0.000 0.864 336 R HN 0.612 nan 8.270 nan 0.000 0.440 337 G N -0.093 108.772 108.800 0.108 0.000 2.418 337 G HA2 -0.319 3.640 3.960 -0.002 0.000 0.217 337 G HA3 -0.319 3.640 3.960 -0.002 0.000 0.217 337 G C 1.211 176.181 174.900 0.116 0.000 1.158 337 G CA 0.487 45.648 45.100 0.101 0.000 0.771 337 G HN 0.321 nan 8.290 nan 0.000 0.545 338 Y N 1.167 121.503 120.300 0.060 0.000 2.145 338 Y HA -0.068 4.481 4.550 -0.002 0.000 0.286 338 Y C 2.601 178.540 175.900 0.065 0.000 1.145 338 Y CA 1.411 59.552 58.100 0.069 0.000 1.148 338 Y CB -0.143 38.379 38.460 0.103 0.000 0.981 338 Y HN 0.176 nan 8.280 nan 0.000 0.507 339 I N -0.949 119.806 120.570 0.308 0.000 2.226 339 I HA -0.349 3.820 4.170 -0.002 0.000 0.245 339 I C 2.454 178.688 176.117 0.196 0.000 1.100 339 I CA 1.578 63.083 61.300 0.342 0.000 1.374 339 I CB -0.537 37.629 38.000 0.277 0.000 1.057 339 I HN 0.117 nan 8.210 nan 0.000 0.413 340 S N 0.483 116.255 115.700 0.120 0.000 2.356 340 S HA -0.198 4.270 4.470 -0.002 0.000 0.223 340 S C 1.596 176.201 174.600 0.010 0.000 1.032 340 S CA 1.619 59.869 58.200 0.083 0.000 1.005 340 S CB -0.326 62.911 63.200 0.062 0.000 0.867 340 S HN 0.444 nan 8.310 nan 0.000 0.449 341 D N 1.218 121.576 120.400 -0.070 0.000 2.149 341 D HA 0.023 4.662 4.640 -0.002 0.000 0.201 341 D C 1.491 177.640 176.300 -0.252 0.000 0.972 341 D CA 0.818 54.731 54.000 -0.145 0.000 0.835 341 D CB -0.319 40.374 40.800 -0.179 0.000 0.966 341 D HN 0.315 nan 8.370 nan 0.000 0.476 342 N N -1.006 117.436 118.700 -0.430 0.000 2.282 342 N HA 0.060 4.799 4.740 -0.002 0.000 0.185 342 N C 0.572 175.583 175.510 -0.831 0.000 1.099 342 N CA 0.224 52.859 53.050 -0.692 0.000 0.878 342 N CB 0.590 38.420 38.487 -1.095 0.000 0.993 342 N HN 0.158 nan 8.380 nan 0.000 0.481 343 F N -0.139 119.741 119.950 -0.118 0.000 2.658 343 F HA 0.377 4.902 4.527 -0.002 0.000 0.293 343 F C 1.288 177.084 175.800 -0.006 0.000 0.986 343 F CA 0.310 58.184 58.000 -0.210 0.000 1.182 343 F CB 0.407 39.155 39.000 -0.420 0.000 0.965 343 F HN -0.077 nan 8.300 nan 0.000 0.659 344 G N 0.665 109.619 108.800 0.257 0.000 2.497 344 G HA2 -0.124 3.835 3.960 -0.002 0.000 0.686 344 G HA3 -0.124 3.835 3.960 -0.002 0.000 0.686 344 G C 0.229 175.315 174.900 0.310 0.000 1.288 344 G CA -0.522 44.739 45.100 0.269 0.000 0.899 344 G HN 0.048 nan 8.290 nan 0.000 0.608 345 K N 0.206 120.718 120.400 0.186 0.000 2.152 345 K HA -0.138 4.181 4.320 -0.002 0.000 0.206 345 K C 2.578 179.235 176.600 0.094 0.000 1.048 345 K CA 1.785 58.145 56.287 0.122 0.000 0.933 345 K CB -0.155 32.380 32.500 0.058 0.000 0.721 345 K HN 0.648 nan 8.250 nan 0.000 0.447 346 K N -0.174 120.269 120.400 0.071 0.000 2.362 346 K HA -0.141 4.178 4.320 -0.002 0.000 0.200 346 K C 1.003 177.534 176.600 -0.115 0.000 1.046 346 K CA 1.320 57.515 56.287 -0.153 0.000 0.952 346 K CB -0.134 32.159 32.500 -0.346 0.000 0.753 346 K HN 0.166 nan 8.250 nan 0.000 0.466 347 Y N 0.712 121.153 120.300 0.235 0.000 2.466 347 Y HA 0.213 4.762 4.550 -0.001 0.000 0.272 347 Y C 0.315 176.303 175.900 0.147 0.000 1.169 347 Y CA -0.607 57.640 58.100 0.244 0.000 1.285 347 Y CB 0.500 39.078 38.460 0.196 0.000 1.078 347 Y HN 0.003 nan 8.280 nan 0.000 0.523 348 L N 2.465 123.813 121.223 0.209 0.000 2.265 348 L HA 0.508 4.846 4.340 -0.002 0.000 0.289 348 L C -2.639 174.273 176.870 0.069 0.000 1.033 348 L CA -2.449 52.470 54.840 0.132 0.000 0.814 348 L CB 0.634 42.764 42.059 0.118 0.000 1.203 348 L HN -0.205 nan 8.230 nan 0.000 0.423 349 P HA 0.044 nan 4.420 nan 0.000 0.270 349 P C 0.384 177.689 177.300 0.008 0.000 1.223 349 P CA -0.148 62.964 63.100 0.021 0.000 0.785 349 P CB 0.589 32.295 31.700 0.010 0.000 0.923 350 E N 0.740 120.936 120.200 -0.005 0.000 2.070 350 E HA -0.133 4.216 4.350 -0.002 0.000 0.197 350 E C -0.274 176.322 176.600 -0.006 0.000 1.004 350 E CA 1.267 57.662 56.400 -0.008 0.000 0.805 350 E CB 0.050 29.741 29.700 -0.016 0.000 0.744 350 E HN 0.376 nan 8.360 nan 0.000 0.451 351 S N 0.592 116.284 115.700 -0.014 0.000 2.599 351 S HA 0.461 4.930 4.470 -0.002 0.000 0.294 351 S C -2.634 171.950 174.600 -0.025 0.000 1.094 351 S CA -1.358 56.832 58.200 -0.017 0.000 0.931 351 S CB 1.882 65.068 63.200 -0.024 0.000 1.093 351 S HN 0.062 nan 8.310 nan 0.000 0.488 352 P HA 0.134 nan 4.420 nan 0.000 0.266 352 P C -0.815 176.441 177.300 -0.073 0.000 1.195 352 P CA -0.179 62.903 63.100 -0.031 0.000 0.768 352 P CB 0.277 31.970 31.700 -0.012 0.000 0.838 353 N N 2.632 121.271 118.700 -0.100 0.000 2.458 353 N HA 0.092 4.831 4.740 -0.002 0.000 0.270 353 N C -0.113 175.218 175.510 -0.298 0.000 1.102 353 N CA 0.045 52.947 53.050 -0.247 0.000 0.967 353 N CB 0.346 38.655 38.487 -0.296 0.000 1.078 353 N HN 0.366 nan 8.380 nan 0.000 0.471 354 Q N 2.321 121.908 119.800 -0.356 0.000 2.325 354 Q HA 0.220 4.559 4.340 -0.002 0.000 0.262 354 Q C -0.494 175.281 176.000 -0.375 0.000 0.968 354 Q CA -0.365 55.299 55.803 -0.232 0.000 0.877 354 Q CB 0.834 29.500 28.738 -0.120 0.000 1.253 354 Q HN 0.594 nan 8.270 nan 0.000 0.448 355 Y N 0.677 120.962 120.300 -0.026 0.000 2.535 355 Y HA 0.335 4.884 4.550 -0.001 0.000 0.266 355 Y C 1.139 177.027 175.900 -0.019 0.000 1.088 355 Y CA 0.363 58.444 58.100 -0.032 0.000 1.285 355 Y CB 0.530 38.964 38.460 -0.044 0.000 1.166 355 Y HN 0.650 nan 8.280 nan 0.000 0.525 366 E N 0.922 121.153 120.200 0.052 0.000 2.383 366 E HA 0.680 5.029 4.350 -0.002 0.000 0.275 366 E C -1.056 175.573 176.600 0.048 0.000 0.918 366 E CA -0.691 55.740 56.400 0.052 0.000 0.764 366 E CB 2.695 32.426 29.700 0.052 0.000 1.252 366 E HN 0.262 nan 8.360 nan 0.000 0.449 367 A N 1.951 124.795 122.820 0.040 0.000 2.346 367 A HA 0.343 4.662 4.320 -0.002 0.000 0.255 367 A C 0.104 177.701 177.584 0.022 0.000 1.113 367 A CA -0.097 51.960 52.037 0.033 0.000 0.798 367 A CB 0.112 19.127 19.000 0.026 0.000 1.073 367 A HN 0.531 nan 8.150 nan 0.000 0.502 368 I N 0.893 121.489 120.570 0.043 0.000 2.337 368 I HA 0.384 4.552 4.170 -0.002 0.000 0.291 368 I C 0.599 176.719 176.117 0.005 0.000 1.046 368 I CA 0.143 61.471 61.300 0.046 0.000 1.324 368 I CB 0.105 38.155 38.000 0.084 0.000 1.409 368 I HN 0.821 nan 8.210 nan 0.000 0.494 369 R N 5.656 126.101 120.500 -0.092 0.000 2.734 369 R HA 0.654 4.993 4.340 -0.002 0.000 0.271 369 R C -3.212 172.937 176.300 -0.253 0.000 1.021 369 R CA -2.051 53.854 56.100 -0.325 0.000 0.893 369 R CB 0.814 30.654 30.300 -0.768 0.000 1.244 369 R HN 0.071 nan 8.270 nan 0.000 0.464 370 P HA 0.002 nan 4.420 nan 0.000 0.269 370 P C 0.259 177.546 177.300 -0.021 0.000 1.209 370 P CA -0.115 62.978 63.100 -0.011 0.000 0.776 370 P CB 1.048 32.810 31.700 0.103 0.000 0.876 371 S N 0.023 115.819 115.700 0.159 0.000 2.436 371 S HA -0.017 4.451 4.470 -0.002 0.000 0.228 371 S C 0.527 175.200 174.600 0.121 0.000 1.014 371 S CA 0.719 58.986 58.200 0.111 0.000 0.950 371 S CB -0.264 63.023 63.200 0.144 0.000 0.784 371 S HN 0.477 nan 8.310 nan 0.000 0.504 372 D N 0.458 120.980 120.400 0.204 0.000 2.476 372 D HA 0.253 4.892 4.640 -0.002 0.000 0.251 372 D C 0.424 176.909 176.300 0.308 0.000 1.291 372 D CA -0.533 53.597 54.000 0.218 0.000 0.939 372 D CB 1.843 42.763 40.800 0.200 0.000 1.221 372 D HN -0.076 nan 8.370 nan 0.000 0.567 373 V N 4.453 124.550 119.914 0.306 0.000 2.688 373 V HA -0.152 3.966 4.120 -0.002 0.000 0.256 373 V C 1.280 177.634 176.094 0.434 0.000 1.084 373 V CA 1.560 64.087 62.300 0.378 0.000 1.103 373 V CB -0.301 31.675 31.823 0.255 0.000 0.688 373 V HN 0.505 nan 8.190 nan 0.000 0.480 374 N N -0.139 118.773 118.700 0.354 0.000 2.461 374 N HA 0.032 4.771 4.740 -0.002 0.000 0.188 374 N C 0.295 175.945 175.510 0.234 0.000 1.134 374 N CA 0.331 53.584 53.050 0.338 0.000 0.878 374 N CB 0.418 39.066 38.487 0.268 0.000 0.972 374 N HN 0.360 nan 8.380 nan 0.000 0.456 375 V N 3.103 123.154 119.914 0.228 0.000 2.364 375 V HA 0.203 4.322 4.120 -0.002 0.000 0.272 375 V C 0.379 176.493 176.094 0.033 0.000 1.036 375 V CA -0.305 62.056 62.300 0.102 0.000 0.880 375 V CB 1.106 32.984 31.823 0.091 0.000 0.991 375 V HN 0.061 nan 8.190 nan 0.000 0.460 376 M N 3.121 122.653 119.600 -0.114 0.000 2.291 376 M HA 0.401 4.880 4.480 -0.002 0.000 0.324 376 M C 1.463 177.618 176.300 -0.241 0.000 1.148 376 M CA -0.297 54.854 55.300 -0.249 0.000 1.104 376 M CB 0.910 33.361 32.600 -0.248 0.000 1.483 376 M HN 0.646 nan 8.290 nan 0.000 0.467 377 A N 1.684 124.417 122.820 -0.146 0.000 1.948 377 A HA -0.170 4.149 4.320 -0.002 0.000 0.220 377 A C 1.726 179.203 177.584 -0.179 0.000 1.177 377 A CA 1.873 53.852 52.037 -0.097 0.000 0.636 377 A CB -0.545 18.501 19.000 0.077 0.000 0.815 377 A HN 0.871 nan 8.150 nan 0.000 0.449 378 E N 0.102 120.214 120.200 -0.147 0.000 2.338 378 E HA -0.026 4.323 4.350 -0.002 0.000 0.197 378 E C 1.769 178.288 176.600 -0.134 0.000 1.007 378 E CA 1.093 57.423 56.400 -0.117 0.000 0.849 378 E CB -0.081 29.565 29.700 -0.089 0.000 0.774 378 E HN 0.540 nan 8.360 nan 0.000 0.506 379 S N -0.142 115.448 115.700 -0.183 0.000 2.535 379 S HA 0.183 4.652 4.470 -0.002 0.000 0.214 379 S C 0.523 174.984 174.600 -0.233 0.000 0.980 379 S CA -0.271 57.828 58.200 -0.168 0.000 0.907 379 S CB 0.170 63.287 63.200 -0.138 0.000 0.790 379 S HN 0.150 nan 8.310 nan 0.000 0.510 380 L N 2.425 123.428 121.223 -0.366 0.000 2.490 380 L HA 0.139 4.478 4.340 -0.002 0.000 0.274 380 L C 0.065 176.810 176.870 -0.209 0.000 1.201 380 L CA 0.057 54.596 54.840 -0.501 0.000 0.869 380 L CB 0.118 41.785 42.059 -0.653 0.000 1.123 380 L HN -0.064 nan 8.230 nan 0.000 0.484 381 K N 1.806 122.168 120.400 -0.064 0.000 2.156 381 K HA 0.241 4.560 4.320 -0.002 0.000 0.271 381 K C -0.236 176.411 176.600 0.079 0.000 0.995 381 K CA -0.421 55.887 56.287 0.035 0.000 0.890 381 K CB 0.790 33.337 32.500 0.077 0.000 1.073 381 K HN 0.424 nan 8.250 nan 0.000 0.454 382 D N 1.296 121.717 120.400 0.035 0.000 2.772 382 D HA -0.182 4.457 4.640 -0.002 0.000 0.233 382 D C -0.840 175.488 176.300 0.046 0.000 1.143 382 D CA 1.029 55.050 54.000 0.036 0.000 0.700 382 D CB -0.482 40.340 40.800 0.037 0.000 1.076 382 D HN 0.263 nan 8.370 nan 0.000 0.430 383 M N 0.721 120.336 119.600 0.025 0.000 2.190 383 M HA 0.176 4.655 4.480 -0.002 0.000 0.312 383 M C 0.604 176.903 176.300 -0.001 0.000 0.990 383 M CA -0.726 54.586 55.300 0.021 0.000 0.927 383 M CB 1.900 34.500 32.600 -0.001 0.000 1.571 383 M HN -0.022 nan 8.290 nan 0.000 0.427 384 E N 2.364 122.565 120.200 0.003 0.000 2.425 384 E HA 0.208 4.557 4.350 -0.002 0.000 0.258 384 E C 0.623 177.225 176.600 0.003 0.000 1.151 384 E CA 0.177 56.574 56.400 -0.004 0.000 0.958 384 E CB 0.385 30.076 29.700 -0.014 0.000 0.968 384 E HN 0.678 nan 8.360 nan 0.000 0.451 385 A N 2.164 124.990 122.820 0.010 0.000 1.903 385 A HA -0.270 4.048 4.320 -0.002 0.000 0.219 385 A C 1.640 179.265 177.584 0.068 0.000 1.191 385 A CA 2.199 54.255 52.037 0.032 0.000 0.638 385 A CB -0.625 18.397 19.000 0.036 0.000 0.823 385 A HN 0.659 nan 8.150 nan 0.000 0.451 386 D N -0.418 120.012 120.400 0.050 0.000 2.219 386 D HA 0.044 4.683 4.640 -0.002 0.000 0.205 386 D C 2.111 178.454 176.300 0.070 0.000 0.970 386 D CA 1.258 55.306 54.000 0.080 0.000 0.851 386 D CB -0.312 40.377 40.800 -0.186 0.000 0.943 386 D HN 0.462 nan 8.370 nan 0.000 0.488 387 A N 0.531 123.365 122.820 0.025 0.000 1.968 387 A HA -0.158 4.161 4.320 -0.002 0.000 0.217 387 A C 2.074 179.731 177.584 0.122 0.000 1.169 387 A CA 0.937 53.011 52.037 0.063 0.000 0.638 387 A CB -0.352 18.672 19.000 0.041 0.000 0.812 387 A HN 0.171 nan 8.150 nan 0.000 0.446 388 Q N -0.205 119.646 119.800 0.086 0.000 2.119 388 Q HA -0.139 4.200 4.340 -0.002 0.000 0.201 388 Q C 1.942 178.044 176.000 0.171 0.000 0.972 388 Q CA 1.446 57.298 55.803 0.083 0.000 0.847 388 Q CB -0.183 28.565 28.738 0.017 0.000 0.903 388 Q HN 0.619 nan 8.270 nan 0.000 0.433 389 K N 0.424 120.938 120.400 0.190 0.000 2.097 389 K HA -0.159 4.160 4.320 -0.002 0.000 0.206 389 K C 2.063 178.815 176.600 0.253 0.000 1.049 389 K CA 0.841 57.258 56.287 0.217 0.000 0.933 389 K CB -0.131 32.534 32.500 0.276 0.000 0.717 389 K HN 0.068 nan 8.250 nan 0.000 0.442 390 L N 0.303 121.720 121.223 0.325 0.000 2.056 390 L HA -0.187 4.152 4.340 -0.002 0.000 0.207 390 L C 2.207 179.224 176.870 0.246 0.000 1.078 390 L CA 1.552 56.566 54.840 0.289 0.000 0.749 390 L CB -0.582 41.642 42.059 0.276 0.000 0.901 390 L HN 0.149 nan 8.230 nan 0.000 0.433 391 Y N 0.104 120.491 120.300 0.144 0.000 2.165 391 Y HA -0.343 4.206 4.550 -0.002 0.000 0.286 391 Y C 2.786 178.803 175.900 0.194 0.000 1.155 391 Y CA 2.336 60.523 58.100 0.145 0.000 1.164 391 Y CB -0.287 38.212 38.460 0.064 0.000 0.978 391 Y HN 0.430 nan 8.280 nan 0.000 0.513 392 Q N -0.301 119.647 119.800 0.246 0.000 2.096 392 Q HA -0.243 4.096 4.340 -0.002 0.000 0.204 392 Q C 2.235 178.366 176.000 0.219 0.000 0.982 392 Q CA 1.905 57.822 55.803 0.190 0.000 0.850 392 Q CB -0.367 28.462 28.738 0.152 0.000 0.901 392 Q HN 0.582 nan 8.270 nan 0.000 0.422 393 L N 0.573 121.916 121.223 0.199 0.000 2.017 393 L HA -0.156 4.183 4.340 -0.002 0.000 0.208 393 L C 2.066 179.145 176.870 0.348 0.000 1.073 393 L CA 1.625 56.609 54.840 0.240 0.000 0.745 393 L CB -0.356 41.808 42.059 0.175 0.000 0.894 393 L HN 0.318 nan 8.230 nan 0.000 0.432 394 I N -1.998 118.739 120.570 0.279 0.000 2.226 394 I HA -0.314 3.855 4.170 -0.002 0.000 0.245 394 I C 2.279 178.476 176.117 0.132 0.000 1.100 394 I CA 1.722 63.193 61.300 0.285 0.000 1.374 394 I CB -0.489 37.587 38.000 0.126 0.000 1.057 394 I HN 0.495 nan 8.210 nan 0.000 0.413 395 W N 2.175 123.368 121.300 -0.178 0.000 2.354 395 W HA -0.185 4.474 4.660 -0.002 0.000 0.315 395 W C 2.770 179.286 176.519 -0.004 0.000 1.206 395 W CA 1.448 58.695 57.345 -0.164 0.000 1.290 395 W CB -0.164 29.108 29.460 -0.312 0.000 1.152 395 W HN -0.124 nan 8.180 nan 0.000 0.489 396 R N -0.279 120.412 120.500 0.318 0.000 2.091 396 R HA -0.254 4.085 4.340 -0.002 0.000 0.238 396 R C 2.173 178.437 176.300 -0.060 0.000 1.136 396 R CA 1.963 58.158 56.100 0.159 0.000 0.959 396 R CB -0.783 29.674 30.300 0.262 0.000 0.856 396 R HN 0.215 nan 8.270 nan 0.000 0.437 397 Q N 0.211 119.971 119.800 -0.068 0.000 2.084 397 Q HA -0.177 4.162 4.340 -0.002 0.000 0.202 397 Q C 1.718 177.544 176.000 -0.289 0.000 0.978 397 Q CA 1.616 57.241 55.803 -0.296 0.000 0.844 397 Q CB -0.300 27.992 28.738 -0.743 0.000 0.898 397 Q HN 0.305 nan 8.270 nan 0.000 0.426 398 F N -0.563 119.166 119.950 -0.368 0.000 2.113 398 F HA -0.130 4.396 4.527 -0.002 0.000 0.297 398 F C 1.760 177.346 175.800 -0.357 0.000 1.103 398 F CA 1.316 59.109 58.000 -0.346 0.000 1.248 398 F CB -0.544 38.267 39.000 -0.314 0.000 0.999 398 F HN -0.033 nan 8.300 nan 0.000 0.475 399 V N 0.758 120.267 119.914 -0.675 0.000 2.307 399 V HA -0.266 3.853 4.120 -0.002 0.000 0.245 399 V C 2.821 178.669 176.094 -0.410 0.000 1.045 399 V CA 1.816 63.681 62.300 -0.726 0.000 1.024 399 V CB -1.688 29.616 31.823 -0.866 0.000 0.651 399 V HN 0.475 nan 8.190 nan 0.000 0.449 400 A N 0.255 122.911 122.820 -0.274 0.000 1.940 400 A HA -0.293 4.026 4.320 -0.002 0.000 0.219 400 A C 2.392 179.882 177.584 -0.156 0.000 1.176 400 A CA 2.097 54.077 52.037 -0.095 0.000 0.631 400 A CB -1.157 17.878 19.000 0.057 0.000 0.814 400 A HN 0.836 nan 8.150 nan 0.000 0.446 401 C N -1.910 117.233 119.300 -0.262 0.000 2.437 401 C HA 0.036 4.495 4.460 -0.002 0.000 0.283 401 C C 1.692 176.663 174.990 -0.032 0.000 1.424 401 C CA 0.931 59.827 59.018 -0.203 0.000 1.782 401 C CB -0.949 26.584 27.740 -0.345 0.000 1.833 401 C HN 0.541 nan 8.230 nan 0.000 0.532 402 Q N 0.151 119.869 119.800 -0.137 0.000 2.198 402 Q HA 0.431 4.769 4.340 -0.002 0.000 0.209 402 Q C 0.257 176.241 176.000 -0.026 0.000 0.848 402 Q CA 0.231 55.981 55.803 -0.088 0.000 0.974 402 Q CB 0.340 28.963 28.738 -0.190 0.000 1.115 402 Q HN 0.749 nan 8.270 nan 0.000 0.494 403 M N 0.442 120.049 119.600 0.011 0.000 2.494 403 M HA 0.242 4.721 4.480 -0.002 0.000 0.300 403 M C 0.606 176.994 176.300 0.145 0.000 1.189 403 M CA -0.464 54.901 55.300 0.108 0.000 0.982 403 M CB 1.302 33.984 32.600 0.136 0.000 1.534 403 M HN -0.070 nan 8.290 nan 0.000 0.488 404 T N -0.701 113.973 114.554 0.199 0.000 2.860 404 T HA 0.392 4.741 4.350 -0.002 0.000 0.299 404 T C -2.495 172.375 174.700 0.284 0.000 1.045 404 T CA -1.458 60.760 62.100 0.197 0.000 1.071 404 T CB 0.090 69.078 68.868 0.200 0.000 0.985 404 T HN 0.369 nan 8.240 nan 0.000 0.537 405 P HA 0.340 nan 4.420 nan 0.000 0.272 405 P C -0.681 176.803 177.300 0.306 0.000 1.230 405 P CA -0.505 62.796 63.100 0.335 0.000 0.788 405 P CB 0.426 32.250 31.700 0.206 0.000 0.949 406 A N 2.667 125.656 122.820 0.282 0.000 2.354 406 A HA 0.373 4.692 4.320 -0.002 0.000 0.269 406 A C 0.122 177.709 177.584 0.005 0.000 1.109 406 A CA -0.342 51.668 52.037 -0.044 0.000 0.800 406 A CB 0.070 18.950 19.000 -0.199 0.000 1.045 406 A HN 0.446 nan 8.150 nan 0.000 0.489 407 K N 0.995 121.312 120.400 -0.138 0.000 2.244 407 K HA 0.575 4.893 4.320 -0.002 0.000 0.260 407 K C -1.783 174.639 176.600 -0.297 0.000 0.951 407 K CA -0.150 56.102 56.287 -0.059 0.000 0.826 407 K CB 1.658 34.188 32.500 0.050 0.000 1.108 407 K HN 0.675 nan 8.250 nan 0.000 0.433 408 Y N 0.080 120.411 120.300 0.052 0.000 2.545 408 Y HA 0.259 4.807 4.550 -0.002 0.000 0.348 408 Y C -0.443 175.475 175.900 0.031 0.000 1.002 408 Y CA -1.111 57.010 58.100 0.034 0.000 1.039 408 Y CB 1.736 40.213 38.460 0.027 0.000 1.271 408 Y HN 0.453 nan 8.280 nan 0.000 0.467 409 D N 1.238 121.751 120.400 0.187 0.000 2.427 409 D HA 0.344 4.982 4.640 -0.002 0.000 0.226 409 D C -0.903 175.463 176.300 0.109 0.000 1.076 409 D CA -0.146 53.921 54.000 0.113 0.000 0.849 409 D CB 1.399 42.242 40.800 0.072 0.000 1.052 409 D HN 0.366 nan 8.370 nan 0.000 0.515 410 S N 1.004 116.757 115.700 0.088 0.000 2.578 410 S HA 0.656 5.124 4.470 -0.002 0.000 0.283 410 S C 0.127 174.752 174.600 0.042 0.000 1.195 410 S CA -0.503 57.731 58.200 0.057 0.000 1.050 410 S CB 1.547 64.770 63.200 0.039 0.000 1.012 410 S HN 0.266 nan 8.310 nan 0.000 0.511 411 T N 2.263 116.837 114.554 0.033 0.000 2.881 411 T HA 0.538 4.887 4.350 -0.002 0.000 0.290 411 T C -0.779 173.936 174.700 0.026 0.000 1.000 411 T CA -0.514 61.603 62.100 0.029 0.000 0.978 411 T CB 1.688 70.573 68.868 0.029 0.000 0.997 411 T HN 0.473 nan 8.240 nan 0.000 0.443 412 T N 3.762 118.331 114.554 0.026 0.000 2.840 412 T HA 0.560 4.909 4.350 -0.002 0.000 0.287 412 T C -0.551 174.166 174.700 0.029 0.000 0.991 412 T CA -0.562 61.554 62.100 0.027 0.000 0.964 412 T CB 0.500 69.384 68.868 0.027 0.000 0.954 412 T HN 0.332 nan 8.240 nan 0.000 0.438 413 L N 3.086 124.329 121.223 0.033 0.000 2.307 413 L HA 0.567 4.906 4.340 -0.002 0.000 0.284 413 L C 0.198 177.093 176.870 0.041 0.000 1.023 413 L CA -0.753 54.108 54.840 0.034 0.000 0.810 413 L CB 1.651 43.731 42.059 0.036 0.000 1.231 413 L HN 0.540 nan 8.230 nan 0.000 0.423 414 T N 2.658 117.234 114.554 0.037 0.000 2.770 414 T HA 0.533 4.881 4.350 -0.002 0.000 0.283 414 T C -0.220 174.505 174.700 0.041 0.000 0.988 414 T CA -0.376 61.748 62.100 0.040 0.000 0.957 414 T CB 1.850 70.732 68.868 0.024 0.000 0.930 414 T HN 0.169 nan 8.240 nan 0.000 0.443 415 V N 2.359 122.307 119.914 0.056 0.000 2.628 415 V HA 0.843 4.961 4.120 -0.002 0.000 0.306 415 V C 0.588 176.707 176.094 0.040 0.000 1.045 415 V CA -0.780 61.558 62.300 0.064 0.000 0.905 415 V CB 2.141 34.031 31.823 0.112 0.000 0.997 415 V HN 1.002 nan 8.190 nan 0.000 0.436 416 G N 1.964 110.771 108.800 0.012 0.000 2.415 416 G HA2 0.698 4.657 3.960 -0.002 0.000 0.327 416 G HA3 0.698 4.657 3.960 -0.002 0.000 0.327 416 G C -0.690 174.133 174.900 -0.127 0.000 1.182 416 G CA -0.332 44.749 45.100 -0.032 0.000 0.924 416 G HN 1.184 nan 8.290 nan 0.000 0.470 417 A N 1.781 124.485 122.820 -0.193 0.000 2.745 417 A HA 0.768 5.087 4.320 -0.002 0.000 0.301 417 A C 0.839 178.334 177.584 -0.148 0.000 1.188 417 A CA 0.564 52.341 52.037 -0.435 0.000 0.746 417 A CB 0.193 18.563 19.000 -1.051 0.000 1.207 417 A HN 2.547 nan 8.150 nan 0.000 0.432 418 G N 1.849 110.594 108.800 -0.092 0.000 2.591 418 G HA2 -0.310 3.649 3.960 -0.002 0.000 0.298 418 G HA3 -0.310 3.649 3.960 -0.002 0.000 0.298 418 G C 0.411 175.310 174.900 -0.001 0.000 1.195 418 G CA 0.683 45.779 45.100 -0.006 0.000 0.989 418 G HN 0.602 nan 8.290 nan 0.000 0.551 419 D N 0.867 121.259 120.400 -0.014 0.000 2.349 419 D HA 0.264 4.902 4.640 -0.002 0.000 0.224 419 D C 0.629 176.766 176.300 -0.272 0.000 1.029 419 D CA 0.477 54.378 54.000 -0.165 0.000 0.879 419 D CB -0.044 40.599 40.800 -0.262 0.000 0.906 419 D HN 0.165 nan 8.370 nan 0.000 0.528 420 F N 0.416 120.306 119.950 -0.102 0.000 2.440 420 F HA 0.401 4.927 4.527 -0.002 0.000 0.328 420 F C 0.956 176.703 175.800 -0.088 0.000 1.070 420 F CA -0.878 57.056 58.000 -0.109 0.000 1.011 420 F CB 1.406 40.289 39.000 -0.194 0.000 1.226 420 F HN -0.460 nan 8.300 nan 0.000 0.491 421 R N 1.946 122.546 120.500 0.168 0.000 2.621 421 R HA 0.780 5.119 4.340 -0.002 0.000 0.292 421 R C -2.051 174.335 176.300 0.144 0.000 0.969 421 R CA -0.669 55.502 56.100 0.119 0.000 0.887 421 R CB 1.297 31.657 30.300 0.100 0.000 1.180 421 R HN 0.643 nan 8.270 nan 0.000 0.450 422 L N 2.547 123.835 121.223 0.108 0.000 2.350 422 L HA 0.643 4.982 4.340 -0.002 0.000 0.260 422 L C -0.988 175.942 176.870 0.101 0.000 1.015 422 L CA -0.892 54.011 54.840 0.106 0.000 0.821 422 L CB 1.987 44.109 42.059 0.104 0.000 1.370 422 L HN 0.509 nan 8.230 nan 0.000 0.416 423 K N 0.607 121.065 120.400 0.095 0.000 2.482 423 K HA 0.959 5.278 4.320 -0.002 0.000 0.257 423 K C -1.481 175.158 176.600 0.065 0.000 0.969 423 K CA -0.598 55.737 56.287 0.080 0.000 0.842 423 K CB 2.422 34.974 32.500 0.088 0.000 1.359 423 K HN 0.700 nan 8.250 nan 0.000 0.441 424 A N 1.635 124.487 122.820 0.053 0.000 2.488 424 A HA 0.789 5.108 4.320 -0.002 0.000 0.298 424 A C -1.320 176.286 177.584 0.035 0.000 1.044 424 A CA -0.782 51.281 52.037 0.042 0.000 0.693 424 A CB 1.172 20.194 19.000 0.037 0.000 1.272 424 A HN 0.598 nan 8.150 nan 0.000 0.402 425 R N 0.651 121.169 120.500 0.029 0.000 2.686 425 R HA 0.762 5.101 4.340 -0.002 0.000 0.286 425 R C -0.047 176.263 176.300 0.016 0.000 0.969 425 R CA -0.456 55.657 56.100 0.022 0.000 0.898 425 R CB 2.660 32.971 30.300 0.018 0.000 1.183 425 R HN 1.097 nan 8.270 nan 0.000 0.456 426 G N 0.999 109.808 108.800 0.015 0.000 2.649 426 G HA2 0.650 4.609 3.960 -0.002 0.000 0.290 426 G HA3 0.650 4.609 3.960 -0.002 0.000 0.290 426 G C -1.671 173.240 174.900 0.018 0.000 1.426 426 G CA -0.913 44.196 45.100 0.014 0.000 0.794 426 G HN 0.614 nan 8.290 nan 0.000 0.483 427 R N -1.191 119.326 120.500 0.029 0.000 2.663 427 R HA 0.678 5.017 4.340 -0.002 0.000 0.267 427 R C -1.859 174.507 176.300 0.110 0.000 1.038 427 R CA -0.950 55.187 56.100 0.063 0.000 0.886 427 R CB 1.444 31.756 30.300 0.019 0.000 1.249 427 R HN 0.385 nan 8.270 nan 0.000 0.463 428 I N 2.910 123.571 120.570 0.151 0.000 2.436 428 I HA 0.258 4.427 4.170 -0.002 0.000 0.289 428 I C -0.394 175.823 176.117 0.167 0.000 1.010 428 I CA -1.108 60.271 61.300 0.132 0.000 1.098 428 I CB 1.454 39.499 38.000 0.074 0.000 1.266 428 I HN 0.656 nan 8.210 nan 0.000 0.434 429 L N 7.889 129.184 121.223 0.121 0.000 2.477 429 L HA 0.219 4.557 4.340 -0.002 0.000 0.272 429 L C 1.172 177.973 176.870 -0.115 0.000 1.157 429 L CA 0.746 55.517 54.840 -0.116 0.000 0.889 429 L CB 0.131 42.110 42.059 -0.134 0.000 1.158 429 L HN 0.467 nan 8.230 nan 0.000 0.473 430 R N 4.421 124.826 120.500 -0.159 0.000 2.195 430 R HA 0.262 4.601 4.340 -0.002 0.000 0.197 430 R C -0.668 175.646 176.300 0.023 0.000 0.990 430 R CA 0.415 56.488 56.100 -0.045 0.000 1.048 430 R CB 0.094 30.386 30.300 -0.013 0.000 0.997 430 R HN 0.584 nan 8.270 nan 0.000 0.502 431 F N 1.842 121.641 119.950 -0.251 0.000 2.630 431 F HA 0.176 4.702 4.527 -0.002 0.000 0.325 431 F C -0.135 175.493 175.800 -0.286 0.000 1.184 431 F CA -1.697 56.165 58.000 -0.230 0.000 1.011 431 F CB 1.370 40.240 39.000 -0.216 0.000 1.268 431 F HN -0.074 nan 8.300 nan 0.000 0.480 432 D N 2.968 122.854 120.400 -0.856 0.000 2.224 432 D HA 0.158 4.796 4.640 -0.002 0.000 0.205 432 D C 1.593 177.372 176.300 -0.868 0.000 0.965 432 D CA 1.229 54.787 54.000 -0.737 0.000 0.852 432 D CB -0.611 39.913 40.800 -0.459 0.000 0.947 432 D HN 0.951 nan 8.370 nan 0.000 0.494 433 G N 1.354 109.279 108.800 -1.458 0.000 2.652 433 G HA2 -0.398 3.560 3.960 -0.002 0.000 0.318 433 G HA3 -0.398 3.560 3.960 -0.002 0.000 0.318 433 G C 1.087 175.870 174.900 -0.196 0.000 1.295 433 G CA 1.233 45.929 45.100 -0.672 0.000 0.999 433 G HN 0.459 nan 8.290 nan 0.000 0.548 434 W N 0.945 122.178 121.300 -0.112 0.000 2.364 434 W HA -0.110 4.548 4.660 -0.002 0.000 0.281 434 W C 2.173 178.592 176.519 -0.166 0.000 1.219 434 W CA 3.124 60.393 57.345 -0.127 0.000 1.220 434 W CB -1.900 27.507 29.460 -0.089 0.000 1.127 434 W HN 0.948 nan 8.180 nan 0.000 0.556 435 T N -0.398 113.507 114.554 -1.081 0.000 3.051 435 T HA -0.177 4.172 4.350 -0.002 0.000 0.269 435 T C 1.641 176.052 174.700 -0.481 0.000 1.127 435 T CA 1.583 63.096 62.100 -0.978 0.000 1.107 435 T CB -0.346 67.932 68.868 -0.983 0.000 0.898 435 T HN 0.065 nan 8.240 nan 0.000 0.517 436 K N 1.296 121.440 120.400 -0.426 0.000 2.147 436 K HA 0.066 4.385 4.320 -0.002 0.000 0.205 436 K C 1.987 178.392 176.600 -0.325 0.000 1.049 436 K CA 1.136 57.199 56.287 -0.372 0.000 0.936 436 K CB -1.028 31.162 32.500 -0.517 0.000 0.722 436 K HN 0.307 nan 8.250 nan 0.000 0.446 437 V N 0.700 120.397 119.914 -0.362 0.000 3.380 437 V HA 0.091 4.210 4.120 -0.002 0.000 0.268 437 V C 0.414 176.535 176.094 0.046 0.000 1.168 437 V CA 0.403 62.629 62.300 -0.124 0.000 1.156 437 V CB -0.220 31.518 31.823 -0.141 0.000 0.785 437 V HN 0.240 nan 8.190 nan 0.000 0.487 438 M N 0.603 120.183 119.600 -0.033 0.000 2.368 438 M HA 0.431 4.910 4.480 -0.002 0.000 0.311 438 M C -2.165 174.135 176.300 -0.001 0.000 1.168 438 M CA -2.560 52.746 55.300 0.011 0.000 1.044 438 M CB -0.138 32.441 32.600 -0.034 0.000 1.506 438 M HN -0.102 nan 8.290 nan 0.000 0.475 439 P HA 0.097 nan 4.420 nan 0.000 0.265 439 P C -0.773 176.518 177.300 -0.015 0.000 1.187 439 P CA -0.021 63.088 63.100 0.015 0.000 0.766 439 P CB 0.246 31.959 31.700 0.022 0.000 0.820 440 A N 3.315 126.128 122.820 -0.011 0.000 2.520 440 A HA 0.122 4.441 4.320 -0.002 0.000 0.235 440 A C 0.321 177.891 177.584 -0.024 0.000 1.065 440 A CA -0.088 51.935 52.037 -0.024 0.000 0.764 440 A CB -0.536 18.458 19.000 -0.011 0.000 1.002 440 A HN 0.456 nan 8.150 nan 0.000 0.502 447 D N 2.091 122.504 120.400 0.021 0.000 2.449 447 D HA 0.005 4.644 4.640 -0.002 0.000 0.236 447 D C 0.654 176.965 176.300 0.019 0.000 1.149 447 D CA 0.319 54.327 54.000 0.013 0.000 0.878 447 D CB 0.878 41.687 40.800 0.015 0.000 1.198 447 D HN -0.055 nan 8.370 nan 0.000 0.446 448 R N 2.075 122.582 120.500 0.011 0.000 2.489 448 R HA 0.163 4.502 4.340 -0.002 0.000 0.287 448 R C -0.368 175.945 176.300 0.022 0.000 1.053 448 R CA -0.046 56.063 56.100 0.015 0.000 1.036 448 R CB 0.253 30.560 30.300 0.013 0.000 0.966 448 R HN 0.407 nan 8.270 nan 0.000 0.432 449 I N 7.133 127.716 120.570 0.022 0.000 2.359 449 I HA 0.166 4.334 4.170 -0.002 0.000 0.284 449 I C -0.038 176.091 176.117 0.021 0.000 1.018 449 I CA -0.580 60.735 61.300 0.025 0.000 1.173 449 I CB 1.193 39.208 38.000 0.025 0.000 1.326 449 I HN 0.471 nan 8.210 nan 0.000 0.462 450 L N 7.920 129.156 121.223 0.022 0.000 2.439 450 L HA 0.333 4.672 4.340 -0.002 0.000 0.269 450 L C -1.678 175.202 176.870 0.018 0.000 1.179 450 L CA -1.567 53.284 54.840 0.019 0.000 0.828 450 L CB 0.091 42.163 42.059 0.022 0.000 1.106 450 L HN 0.366 nan 8.230 nan 0.000 0.467 451 P HA 0.143 nan 4.420 nan 0.000 0.274 451 P C -0.916 176.393 177.300 0.014 0.000 1.237 451 P CA -0.583 62.524 63.100 0.012 0.000 0.793 451 P CB 0.838 32.543 31.700 0.008 0.000 0.977 452 A N 1.546 124.374 122.820 0.013 0.000 2.451 452 A HA 0.475 4.794 4.320 -0.002 0.000 0.266 452 A C 0.382 177.974 177.584 0.013 0.000 1.119 452 A CA -0.114 51.931 52.037 0.013 0.000 0.786 452 A CB -0.658 18.349 19.000 0.012 0.000 1.061 452 A HN 0.486 nan 8.150 nan 0.000 0.503 453 V N 0.787 120.710 119.914 0.015 0.000 3.049 453 V HA 0.664 4.783 4.120 -0.002 0.000 0.309 453 V C -0.773 175.331 176.094 0.016 0.000 1.148 453 V CA -1.207 61.102 62.300 0.016 0.000 0.990 453 V CB 1.781 33.615 31.823 0.019 0.000 1.039 453 V HN 0.872 nan 8.190 nan 0.000 0.430 454 N N 1.170 119.879 118.700 0.016 0.000 2.319 454 N HA 0.446 5.185 4.740 -0.002 0.000 0.305 454 N C -1.071 174.449 175.510 0.016 0.000 1.103 454 N CA -1.025 52.034 53.050 0.015 0.000 0.815 454 N CB 2.291 40.785 38.487 0.012 0.000 1.288 454 N HN 0.890 nan 8.380 nan 0.000 0.493 455 K N 0.633 121.042 120.400 0.015 0.000 2.524 455 K HA 0.007 4.326 4.320 -0.002 0.000 0.279 455 K C 0.916 177.525 176.600 0.015 0.000 0.993 455 K CA 1.203 57.498 56.287 0.015 0.000 1.030 455 K CB -0.025 32.481 32.500 0.011 0.000 0.891 455 K HN 0.787 nan 8.250 nan 0.000 0.488 456 G N 2.890 111.700 108.800 0.017 0.000 2.241 456 G HA2 -0.217 3.742 3.960 -0.002 0.000 0.244 456 G HA3 -0.217 3.742 3.960 -0.002 0.000 0.244 456 G C -0.352 174.560 174.900 0.021 0.000 0.998 456 G CA 0.158 45.268 45.100 0.016 0.000 0.621 456 G HN 0.734 nan 8.290 nan 0.000 0.519 457 D N 1.511 121.925 120.400 0.023 0.000 2.443 457 D HA 0.542 5.181 4.640 -0.002 0.000 0.239 457 D C 0.833 177.154 176.300 0.035 0.000 1.136 457 D CA 0.993 55.008 54.000 0.025 0.000 0.879 457 D CB 1.192 42.006 40.800 0.023 0.000 1.195 457 D HN 0.757 nan 8.370 nan 0.000 0.443 458 A N 2.606 125.447 122.820 0.035 0.000 2.316 458 A HA 0.598 4.916 4.320 -0.002 0.000 0.284 458 A C -0.277 177.336 177.584 0.047 0.000 1.115 458 A CA -0.498 51.569 52.037 0.049 0.000 0.812 458 A CB 0.429 19.454 19.000 0.041 0.000 1.064 458 A HN 0.545 nan 8.150 nan 0.000 0.489 459 L N 1.039 122.304 121.223 0.071 0.000 2.342 459 L HA 0.503 4.842 4.340 -0.002 0.000 0.271 459 L C -0.126 176.740 176.870 -0.005 0.000 1.008 459 L CA -0.591 54.267 54.840 0.030 0.000 0.818 459 L CB 2.382 44.463 42.059 0.038 0.000 1.296 459 L HN 0.648 nan 8.230 nan 0.000 0.427 460 T N 2.921 117.438 114.554 -0.062 0.000 2.767 460 T HA 0.365 4.714 4.350 -0.002 0.000 0.284 460 T C -0.363 174.219 174.700 -0.196 0.000 0.973 460 T CA -0.375 61.672 62.100 -0.089 0.000 0.996 460 T CB 1.310 70.146 68.868 -0.053 0.000 0.927 460 T HN 0.231 nan 8.240 nan 0.000 0.456 461 L N 5.489 126.545 121.223 -0.279 0.000 2.410 461 L HA 0.267 4.606 4.340 -0.002 0.000 0.273 461 L C 0.752 177.509 176.870 -0.189 0.000 1.144 461 L CA 0.545 55.160 54.840 -0.375 0.000 0.863 461 L CB 0.502 42.299 42.059 -0.436 0.000 1.140 461 L HN 0.546 nan 8.230 nan 0.000 0.463 462 V N 3.137 122.952 119.914 -0.165 0.000 2.788 462 V HA 0.263 4.382 4.120 -0.002 0.000 0.241 462 V C 0.092 176.139 176.094 -0.079 0.000 1.083 462 V CA 0.949 63.191 62.300 -0.098 0.000 1.103 462 V CB -0.212 31.564 31.823 -0.078 0.000 0.800 462 V HN 0.942 nan 8.190 nan 0.000 0.476 463 E N -0.822 119.324 120.200 -0.090 0.000 2.416 463 E HA 0.597 4.946 4.350 -0.002 0.000 0.280 463 E C -1.551 175.014 176.600 -0.059 0.000 1.055 463 E CA -0.660 55.705 56.400 -0.059 0.000 0.825 463 E CB 1.206 30.884 29.700 -0.036 0.000 1.312 463 E HN 0.045 nan 8.360 nan 0.000 0.452 464 L N 1.002 122.206 121.223 -0.031 0.000 2.410 464 L HA 0.693 5.032 4.340 -0.002 0.000 0.270 464 L C -1.000 175.879 176.870 0.016 0.000 0.983 464 L CA -0.726 54.105 54.840 -0.014 0.000 0.822 464 L CB 2.650 44.698 42.059 -0.018 0.000 1.285 464 L HN 0.735 nan 8.230 nan 0.000 0.409 465 T N 3.358 117.936 114.554 0.040 0.000 2.934 465 T HA 0.364 4.713 4.350 -0.002 0.000 0.328 465 T C -2.660 172.114 174.700 0.123 0.000 1.068 465 T CA -1.101 61.040 62.100 0.068 0.000 1.018 465 T CB 1.470 70.370 68.868 0.053 0.000 1.009 465 T HN 0.281 nan 8.240 nan 0.000 0.471 466 P HA 0.592 nan 4.420 nan 0.000 0.279 466 P C -1.350 176.137 177.300 0.310 0.000 1.239 466 P CA -0.574 62.704 63.100 0.297 0.000 0.789 466 P CB 1.110 32.989 31.700 0.298 0.000 0.933 467 A N 2.614 125.621 122.820 0.312 0.000 2.375 467 A HA 0.356 4.674 4.320 -0.002 0.000 0.295 467 A C -0.348 177.013 177.584 -0.372 0.000 1.066 467 A CA -0.711 51.320 52.037 -0.010 0.000 0.722 467 A CB 1.162 20.179 19.000 0.028 0.000 1.206 467 A HN 0.572 nan 8.150 nan 0.000 0.435 468 Q N 1.582 120.751 119.800 -1.051 0.000 2.288 468 Q HA 0.465 4.803 4.340 -0.002 0.000 0.254 468 Q C -0.880 174.419 176.000 -1.168 0.000 0.932 468 Q CA 0.077 54.874 55.803 -1.677 0.000 0.902 468 Q CB 0.467 28.084 28.738 -1.868 0.000 1.203 468 Q HN 0.871 nan 8.270 nan 0.000 0.415 469 H N 1.519 119.986 119.070 -1.005 0.000 2.864 469 H HA 0.610 5.165 4.556 -0.002 0.000 0.354 469 H C -1.552 173.472 175.328 -0.507 0.000 1.208 469 H CA -0.442 55.112 56.048 -0.824 0.000 1.191 469 H CB 1.269 30.270 29.762 -1.268 0.000 1.889 469 H HN 0.466 nan 8.280 nan 0.000 0.574 470 F N 1.048 120.896 119.950 -0.169 0.000 2.581 470 F HA 0.263 4.788 4.527 -0.002 0.000 0.311 470 F C -0.106 175.905 175.800 0.352 0.000 1.113 470 F CA -1.165 56.893 58.000 0.096 0.000 0.935 470 F CB 1.593 40.612 39.000 0.032 0.000 1.232 470 F HN 0.622 nan 8.300 nan 0.000 0.445 471 T N 1.474 116.290 114.554 0.436 0.000 2.903 471 T HA 0.413 4.762 4.350 -0.002 0.000 0.314 471 T C -0.304 174.562 174.700 0.276 0.000 1.078 471 T CA -0.500 61.802 62.100 0.337 0.000 1.114 471 T CB 0.783 69.800 68.868 0.248 0.000 0.987 471 T HN 0.554 nan 8.240 nan 0.000 0.548 472 K N 2.071 122.543 120.400 0.120 0.000 2.328 472 K HA 0.533 4.851 4.320 -0.002 0.000 0.246 472 K C -2.462 173.647 176.600 -0.819 0.000 0.955 472 K CA -2.307 53.902 56.287 -0.130 0.000 0.817 472 K CB 1.807 34.265 32.500 -0.070 0.000 1.208 472 K HN 0.501 nan 8.250 nan 0.000 0.432 473 P HA 0.193 nan 4.420 nan 0.000 0.274 473 P C -2.597 174.304 177.300 -0.664 0.000 1.256 473 P CA -1.344 60.905 63.100 -1.419 0.000 0.795 473 P CB -0.474 30.803 31.700 -0.705 0.000 1.038 474 P HA 0.058 nan 4.420 nan 0.000 0.264 474 P C -0.206 176.918 177.300 -0.293 0.000 1.183 474 P CA 0.431 63.336 63.100 -0.325 0.000 0.763 474 P CB -0.031 31.509 31.700 -0.267 0.000 0.807 475 A N 4.209 126.877 122.820 -0.254 0.000 2.483 475 A HA 0.125 4.444 4.320 -0.002 0.000 0.238 475 A C 0.580 177.999 177.584 -0.275 0.000 1.070 475 A CA -0.089 51.819 52.037 -0.216 0.000 0.770 475 A CB -0.003 18.902 19.000 -0.158 0.000 1.008 475 A HN 0.491 nan 8.150 nan 0.000 0.497 476 R N 0.044 120.416 120.500 -0.213 0.000 2.679 476 R HA 0.248 4.587 4.340 -0.002 0.000 0.269 476 R C -0.906 175.316 176.300 -0.130 0.000 1.076 476 R CA -0.042 55.932 56.100 -0.209 0.000 1.160 476 R CB 0.242 30.431 30.300 -0.184 0.000 1.054 476 R HN 0.608 nan 8.270 nan 0.000 0.507 477 F N 0.489 120.455 119.950 0.026 0.000 2.471 477 F HA 0.051 4.577 4.527 -0.002 0.000 0.353 477 F C 1.151 177.102 175.800 0.252 0.000 1.113 477 F CA 0.312 58.364 58.000 0.085 0.000 1.262 477 F CB 0.878 39.879 39.000 0.001 0.000 1.146 477 F HN 0.467 nan 8.300 nan 0.000 0.578 478 S N 1.138 117.099 115.700 0.435 0.000 2.739 478 S HA 0.390 4.859 4.470 -0.002 0.000 0.306 478 S C 0.725 175.589 174.600 0.439 0.000 1.115 478 S CA -0.834 57.573 58.200 0.345 0.000 0.985 478 S CB 1.523 64.827 63.200 0.173 0.000 1.133 478 S HN 0.668 nan 8.310 nan 0.000 0.541 479 E N 0.451 120.868 120.200 0.363 0.000 2.118 479 E HA -0.153 4.196 4.350 -0.002 0.000 0.195 479 E C 2.227 178.926 176.600 0.165 0.000 0.992 479 E CA 1.294 57.907 56.400 0.356 0.000 0.804 479 E CB -0.416 29.412 29.700 0.212 0.000 0.741 479 E HN 0.744 nan 8.360 nan 0.000 0.458 480 A N 1.412 124.300 122.820 0.114 0.000 1.873 480 A HA -0.192 4.127 4.320 -0.002 0.000 0.215 480 A C 2.342 179.951 177.584 0.042 0.000 1.186 480 A CA 1.983 54.047 52.037 0.046 0.000 0.616 480 A CB -0.590 18.430 19.000 0.034 0.000 0.823 480 A HN 0.338 nan 8.150 nan 0.000 0.442 481 S N -0.789 114.975 115.700 0.107 0.000 2.453 481 S HA -0.049 4.420 4.470 -0.002 0.000 0.231 481 S C 1.752 176.431 174.600 0.131 0.000 1.005 481 S CA 1.218 59.501 58.200 0.139 0.000 0.949 481 S CB -0.372 62.947 63.200 0.198 0.000 0.774 481 S HN 0.332 nan 8.310 nan 0.000 0.510 482 L N 1.787 123.024 121.223 0.023 0.000 2.072 482 L HA 0.170 4.509 4.340 -0.002 0.000 0.205 482 L C 2.452 179.178 176.870 -0.241 0.000 1.079 482 L CA 1.219 55.862 54.840 -0.330 0.000 0.752 482 L CB -0.787 40.947 42.059 -0.541 0.000 0.906 482 L HN 0.210 nan 8.230 nan 0.000 0.436 483 V N 0.100 119.925 119.914 -0.150 0.000 2.295 483 V HA -0.326 3.792 4.120 -0.002 0.000 0.246 483 V C 2.646 178.596 176.094 -0.239 0.000 1.049 483 V CA 2.133 64.306 62.300 -0.212 0.000 1.024 483 V CB -0.718 30.963 31.823 -0.237 0.000 0.648 483 V HN 0.529 nan 8.190 nan 0.000 0.447 484 K N -0.013 120.296 120.400 -0.152 0.000 2.103 484 K HA -0.286 4.033 4.320 -0.002 0.000 0.207 484 K C 2.147 178.702 176.600 -0.075 0.000 1.048 484 K CA 2.100 58.322 56.287 -0.108 0.000 0.930 484 K CB -0.080 32.394 32.500 -0.044 0.000 0.716 484 K HN 0.444 nan 8.250 nan 0.000 0.444 485 E N 0.870 121.030 120.200 -0.067 0.000 2.072 485 E HA -0.119 4.230 4.350 -0.002 0.000 0.191 485 E C 1.953 178.492 176.600 -0.102 0.000 0.985 485 E CA 1.109 57.469 56.400 -0.066 0.000 0.801 485 E CB -0.157 29.498 29.700 -0.076 0.000 0.750 485 E HN 0.336 nan 8.360 nan 0.000 0.452 486 L N 0.467 121.626 121.223 -0.106 0.000 2.046 486 L HA -0.175 4.163 4.340 -0.002 0.000 0.208 486 L C 2.683 179.608 176.870 0.090 0.000 1.077 486 L CA 1.861 56.696 54.840 -0.009 0.000 0.747 486 L CB -0.513 41.597 42.059 0.086 0.000 0.896 486 L HN 0.307 nan 8.230 nan 0.000 0.432 487 E N 0.790 121.036 120.200 0.077 0.000 2.047 487 E HA -0.288 4.061 4.350 -0.002 0.000 0.191 487 E C 2.249 178.875 176.600 0.042 0.000 0.987 487 E CA 1.324 57.790 56.400 0.111 0.000 0.799 487 E CB 0.037 29.720 29.700 -0.029 0.000 0.752 487 E HN 0.295 nan 8.360 nan 0.000 0.449 488 K N 0.431 120.828 120.400 -0.006 0.000 2.063 488 K HA -0.164 4.155 4.320 -0.002 0.000 0.208 488 K C 2.018 178.607 176.600 -0.019 0.000 1.048 488 K CA 1.479 57.758 56.287 -0.014 0.000 0.928 488 K CB 0.004 32.488 32.500 -0.026 0.000 0.713 488 K HN 0.038 nan 8.250 nan 0.000 0.442 489 R N -0.880 119.598 120.500 -0.038 0.000 2.310 489 R HA 0.052 4.391 4.340 -0.002 0.000 0.202 489 R C 0.779 177.076 176.300 -0.005 0.000 0.933 489 R CA 0.544 56.615 56.100 -0.048 0.000 1.054 489 R CB 0.333 30.553 30.300 -0.134 0.000 0.985 489 R HN 0.508 nan 8.270 nan 0.000 0.489 490 G N 1.336 110.145 108.800 0.016 0.000 2.179 490 G HA2 -0.225 3.734 3.960 -0.002 0.000 0.257 490 G HA3 -0.225 3.734 3.960 -0.002 0.000 0.257 490 G C 0.642 175.554 174.900 0.020 0.000 1.010 490 G CA 0.076 45.191 45.100 0.025 0.000 0.736 490 G HN 0.225 nan 8.290 nan 0.000 0.513 491 I N 0.378 120.962 120.570 0.025 0.000 2.731 491 I HA 0.185 4.354 4.170 -0.002 0.000 0.260 491 I C 2.032 178.133 176.117 -0.027 0.000 1.138 491 I CA 1.337 62.647 61.300 0.016 0.000 1.461 491 I CB -1.243 36.775 38.000 0.030 0.000 1.128 491 I HN 0.268 nan 8.210 nan 0.000 0.438 492 G N 1.735 110.535 108.800 0.000 0.000 2.504 492 G HA2 0.496 4.455 3.960 -0.002 0.000 0.288 492 G HA3 0.496 4.455 3.960 -0.002 0.000 0.288 492 G C -0.129 174.445 174.900 -0.544 0.000 1.182 492 G CA -0.245 44.730 45.100 -0.208 0.000 0.894 492 G HN 0.004 nan 8.290 nan 0.000 0.521 493 R N 0.685 120.620 120.500 -0.941 0.000 2.808 493 R HA 0.330 4.669 4.340 -0.002 0.000 0.272 493 R C -1.965 173.778 176.300 -0.929 0.000 0.995 493 R CA -1.951 53.725 56.100 -0.707 0.000 0.917 493 R CB 1.872 31.975 30.300 -0.329 0.000 1.217 493 R HN 0.182 nan 8.270 nan 0.000 0.471 494 P HA -0.192 nan 4.420 nan 0.000 0.216 494 P C 1.062 178.280 177.300 -0.137 0.000 1.154 494 P CA 1.790 64.820 63.100 -0.116 0.000 0.865 494 P CB 0.245 31.928 31.700 -0.028 0.000 0.789 495 S N -2.267 113.338 115.700 -0.159 0.000 2.522 495 S HA -0.056 4.413 4.470 -0.002 0.000 0.227 495 S C 1.591 176.127 174.600 -0.106 0.000 0.986 495 S CA 1.463 59.602 58.200 -0.102 0.000 0.929 495 S CB -1.464 61.695 63.200 -0.069 0.000 0.769 495 S HN 0.295 nan 8.310 nan 0.000 0.529 496 T N -3.354 111.082 114.554 -0.196 0.000 2.975 496 T HA 0.288 4.637 4.350 -0.002 0.000 0.257 496 T C 1.227 175.870 174.700 -0.094 0.000 1.003 496 T CA -0.328 61.685 62.100 -0.145 0.000 0.932 496 T CB -0.557 68.214 68.868 -0.162 0.000 1.087 496 T HN 0.206 nan 8.240 nan 0.000 0.512 497 Y N 2.883 123.164 120.300 -0.031 0.000 2.081 497 Y HA 0.006 4.554 4.550 -0.002 0.000 0.280 497 Y C 3.068 178.956 175.900 -0.020 0.000 1.163 497 Y CA 1.191 59.271 58.100 -0.034 0.000 1.135 497 Y CB -1.215 37.222 38.460 -0.039 0.000 0.970 497 Y HN 0.396 nan 8.280 nan 0.000 0.498 498 A N -0.186 122.727 122.820 0.155 0.000 1.877 498 A HA -0.204 4.115 4.320 -0.002 0.000 0.216 498 A C 2.491 180.118 177.584 0.071 0.000 1.186 498 A CA 2.294 54.388 52.037 0.094 0.000 0.620 498 A CB -1.232 17.807 19.000 0.065 0.000 0.822 498 A HN 0.524 nan 8.150 nan 0.000 0.443 499 S N 0.315 116.046 115.700 0.051 0.000 2.368 499 S HA -0.163 4.306 4.470 -0.002 0.000 0.225 499 S C 1.881 176.511 174.600 0.049 0.000 1.030 499 S CA 1.495 59.719 58.200 0.041 0.000 0.999 499 S CB -0.854 62.361 63.200 0.023 0.000 0.844 499 S HN 0.477 nan 8.310 nan 0.000 0.459 500 I N 1.078 121.674 120.570 0.044 0.000 2.127 500 I HA -0.157 4.011 4.170 -0.002 0.000 0.241 500 I C 2.300 178.451 176.117 0.055 0.000 1.075 500 I CA 1.331 62.656 61.300 0.040 0.000 1.334 500 I CB -0.490 37.525 38.000 0.024 0.000 1.040 500 I HN 0.233 nan 8.210 nan 0.000 0.405 501 I N 0.228 120.838 120.570 0.067 0.000 2.361 501 I HA -0.283 3.886 4.170 -0.002 0.000 0.251 501 I C 2.729 178.935 176.117 0.148 0.000 1.133 501 I CA 1.417 62.778 61.300 0.102 0.000 1.413 501 I CB -0.582 37.494 38.000 0.128 0.000 1.073 501 I HN 0.182 nan 8.210 nan 0.000 0.424 502 S N -0.270 115.495 115.700 0.109 0.000 2.345 502 S HA -0.178 4.291 4.470 -0.002 0.000 0.219 502 S C 2.341 176.997 174.600 0.093 0.000 1.031 502 S CA 1.995 60.253 58.200 0.096 0.000 0.984 502 S CB -0.653 62.588 63.200 0.068 0.000 0.874 502 S HN 0.624 nan 8.310 nan 0.000 0.451 503 T N 2.432 117.037 114.554 0.085 0.000 2.684 503 T HA -0.144 4.205 4.350 -0.002 0.000 0.267 503 T C 1.960 176.728 174.700 0.115 0.000 1.036 503 T CA 1.648 63.800 62.100 0.086 0.000 1.148 503 T CB -1.297 67.620 68.868 0.083 0.000 0.863 503 T HN 0.710 nan 8.240 nan 0.000 0.436 504 I N -0.166 120.490 120.570 0.142 0.000 2.530 504 I HA -0.190 3.979 4.170 -0.002 0.000 0.257 504 I C 2.433 178.667 176.117 0.195 0.000 1.179 504 I CA 1.403 62.825 61.300 0.203 0.000 1.440 504 I CB -0.697 37.401 38.000 0.164 0.000 1.087 504 I HN 0.258 nan 8.210 nan 0.000 0.440 505 Q N 1.118 121.016 119.800 0.164 0.000 2.089 505 Q HA -0.099 4.239 4.340 -0.002 0.000 0.195 505 Q C 1.798 177.830 176.000 0.054 0.000 0.963 505 Q CA 1.350 57.234 55.803 0.135 0.000 0.834 505 Q CB -0.031 28.788 28.738 0.136 0.000 0.906 505 Q HN 0.540 nan 8.270 nan 0.000 0.452 506 D N 0.838 121.262 120.400 0.040 0.000 2.218 506 D HA -0.124 4.515 4.640 -0.002 0.000 0.204 506 D C 1.411 177.684 176.300 -0.046 0.000 0.976 506 D CA 1.007 55.009 54.000 0.003 0.000 0.853 506 D CB -0.055 40.754 40.800 0.015 0.000 0.939 506 D HN 0.151 nan 8.370 nan 0.000 0.481 507 R N -0.183 120.272 120.500 -0.076 0.000 2.313 507 R HA 0.143 4.482 4.340 -0.002 0.000 0.199 507 R C 1.216 177.224 176.300 -0.486 0.000 0.958 507 R CA 0.478 56.435 56.100 -0.238 0.000 1.047 507 R CB 0.193 30.378 30.300 -0.191 0.000 0.955 507 R HN 0.110 nan 8.270 nan 0.000 0.481 508 G N 0.312 108.953 108.800 -0.265 0.000 2.160 508 G HA2 -0.295 3.664 3.960 -0.002 0.000 0.251 508 G HA3 -0.295 3.664 3.960 -0.002 0.000 0.251 508 G C 0.176 174.975 174.900 -0.167 0.000 1.008 508 G CA 0.196 45.174 45.100 -0.202 0.000 0.724 508 G HN 0.348 nan 8.290 nan 0.000 0.514 509 Y N -0.747 119.606 120.300 0.089 0.000 2.436 509 Y HA 0.427 4.976 4.550 -0.002 0.000 0.288 509 Y C 1.705 177.679 175.900 0.123 0.000 1.112 509 Y CA 0.494 58.651 58.100 0.094 0.000 1.220 509 Y CB 0.246 38.755 38.460 0.082 0.000 1.073 509 Y HN 0.759 nan 8.280 nan 0.000 0.552 510 V N -0.865 119.220 119.914 0.286 0.000 3.130 510 V HA 0.792 4.910 4.120 -0.002 0.000 0.310 510 V C -0.890 175.355 176.094 0.251 0.000 1.158 510 V CA -1.444 61.037 62.300 0.301 0.000 1.029 510 V CB 2.662 34.716 31.823 0.384 0.000 1.057 510 V HN 0.194 nan 8.190 nan 0.000 0.436 511 R N 0.802 121.454 120.500 0.253 0.000 2.698 511 R HA 0.868 5.206 4.340 -0.002 0.000 0.275 511 R C -2.122 174.209 176.300 0.051 0.000 1.001 511 R CA -0.812 55.360 56.100 0.120 0.000 0.896 511 R CB 2.167 32.506 30.300 0.066 0.000 1.218 511 R HN 0.567 nan 8.270 nan 0.000 0.462 512 V N 2.123 121.962 119.914 -0.125 0.000 2.398 512 V HA 0.355 4.473 4.120 -0.002 0.000 0.286 512 V C -0.346 175.687 176.094 -0.102 0.000 1.026 512 V CA -0.363 61.786 62.300 -0.251 0.000 0.868 512 V CB 1.139 32.677 31.823 -0.474 0.000 0.982 512 V HN 0.944 nan 8.190 nan 0.000 0.443 513 E N 4.357 124.546 120.200 -0.019 0.000 2.290 513 E HA 0.454 4.803 4.350 -0.002 0.000 0.274 513 E C -0.350 176.273 176.600 0.038 0.000 0.889 513 E CA -0.890 55.477 56.400 -0.054 0.000 0.760 513 E CB 1.348 30.920 29.700 -0.213 0.000 1.206 513 E HN 0.477 nan 8.360 nan 0.000 0.419 514 N N 2.894 121.599 118.700 0.010 0.000 2.735 514 N HA -0.242 4.497 4.740 -0.002 0.000 0.248 514 N C -0.608 174.931 175.510 0.048 0.000 1.083 514 N CA 1.247 54.319 53.050 0.037 0.000 0.703 514 N CB -0.806 37.719 38.487 0.063 0.000 1.005 514 N HN 0.891 nan 8.380 nan 0.000 0.550 515 R N -2.678 117.830 120.500 0.014 0.000 3.875 515 R HA -0.215 4.124 4.340 -0.002 0.000 0.321 515 R C -0.322 175.987 176.300 0.015 0.000 1.196 515 R CA 1.224 57.323 56.100 -0.001 0.000 0.868 515 R CB -0.760 29.550 30.300 0.018 0.000 1.333 515 R HN 0.294 nan 8.270 nan 0.000 0.522 516 R N -0.161 120.366 120.500 0.045 0.000 2.725 516 R HA 0.391 4.730 4.340 -0.002 0.000 0.277 516 R C -0.504 175.853 176.300 0.095 0.000 0.987 516 R CA -0.908 55.246 56.100 0.090 0.000 0.901 516 R CB 0.755 31.108 30.300 0.088 0.000 1.207 516 R HN -0.121 nan 8.270 nan 0.000 0.463 517 F N 1.419 121.445 119.950 0.127 0.000 2.399 517 F HA 0.323 4.849 4.527 -0.002 0.000 0.342 517 F C 0.029 175.856 175.800 0.044 0.000 1.106 517 F CA 0.327 58.427 58.000 0.168 0.000 1.196 517 F CB 0.620 39.722 39.000 0.170 0.000 1.163 517 F HN 0.255 nan 8.300 nan 0.000 0.547 518 Y N 1.175 121.634 120.300 0.265 0.000 2.406 518 Y HA 0.590 5.139 4.550 -0.002 0.000 0.340 518 Y C 0.010 176.032 175.900 0.202 0.000 0.975 518 Y CA -1.549 56.663 58.100 0.186 0.000 1.056 518 Y CB 1.549 40.075 38.460 0.109 0.000 1.210 518 Y HN 0.659 nan 8.280 nan 0.000 0.448 519 A N 3.195 126.189 122.820 0.291 0.000 2.363 519 A HA 0.438 4.757 4.320 -0.002 0.000 0.270 519 A C -0.093 177.624 177.584 0.221 0.000 1.121 519 A CA -0.566 51.614 52.037 0.239 0.000 0.800 519 A CB 0.190 19.298 19.000 0.180 0.000 1.052 519 A HN 0.798 nan 8.150 nan 0.000 0.493 520 E N 1.241 121.565 120.200 0.206 0.000 2.283 520 E HA 0.185 4.534 4.350 -0.002 0.000 0.267 520 E C 0.190 176.883 176.600 0.154 0.000 1.045 520 E CA -0.661 55.838 56.400 0.165 0.000 0.884 520 E CB 1.008 30.796 29.700 0.147 0.000 1.106 520 E HN 0.620 nan 8.360 nan 0.000 0.408 521 K N 0.650 121.124 120.400 0.123 0.000 2.074 521 K HA -0.221 4.098 4.320 -0.002 0.000 0.209 521 K C 1.813 178.489 176.600 0.127 0.000 1.048 521 K CA 1.570 57.923 56.287 0.110 0.000 0.926 521 K CB -0.160 32.392 32.500 0.086 0.000 0.713 521 K HN 0.376 nan 8.250 nan 0.000 0.444 522 M N 0.509 120.199 119.600 0.150 0.000 2.229 522 M HA 0.011 4.490 4.480 -0.002 0.000 0.264 522 M C 1.862 178.329 176.300 0.279 0.000 1.063 522 M CA 1.646 57.064 55.300 0.197 0.000 1.114 522 M CB -0.729 31.986 32.600 0.192 0.000 1.387 522 M HN 0.204 nan 8.290 nan 0.000 0.420 523 G N -0.465 108.516 108.800 0.302 0.000 2.418 523 G HA2 -0.196 3.762 3.960 -0.002 0.000 0.217 523 G HA3 -0.196 3.762 3.960 -0.002 0.000 0.217 523 G C 1.412 176.368 174.900 0.093 0.000 1.158 523 G CA 0.910 46.159 45.100 0.249 0.000 0.771 523 G HN 0.605 nan 8.290 nan 0.000 0.545 524 E N 0.069 120.334 120.200 0.107 0.000 2.072 524 E HA -0.024 4.325 4.350 -0.002 0.000 0.191 524 E C 2.520 179.154 176.600 0.058 0.000 0.985 524 E CA 0.448 56.892 56.400 0.074 0.000 0.801 524 E CB -0.108 29.641 29.700 0.082 0.000 0.750 524 E HN 0.465 nan 8.360 nan 0.000 0.452 525 I N 0.925 121.540 120.570 0.076 0.000 2.179 525 I HA -0.262 3.907 4.170 -0.002 0.000 0.242 525 I C 2.411 178.558 176.117 0.051 0.000 1.088 525 I CA 0.954 62.295 61.300 0.069 0.000 1.357 525 I CB -0.195 37.858 38.000 0.088 0.000 1.051 525 I HN -0.027 nan 8.210 nan 0.000 0.409 526 V N 0.175 120.114 119.914 0.042 0.000 2.358 526 V HA -0.252 3.867 4.120 -0.002 0.000 0.246 526 V C 2.478 178.537 176.094 -0.058 0.000 1.047 526 V CA 2.324 64.614 62.300 -0.016 0.000 1.035 526 V CB -0.842 30.925 31.823 -0.094 0.000 0.658 526 V HN 0.457 nan 8.190 nan 0.000 0.452 527 T N -0.240 114.270 114.554 -0.073 0.000 2.684 527 T HA -0.211 4.138 4.350 -0.002 0.000 0.267 527 T C 1.664 176.357 174.700 -0.013 0.000 1.036 527 T CA 1.806 63.872 62.100 -0.058 0.000 1.148 527 T CB -0.390 68.456 68.868 -0.037 0.000 0.863 527 T HN 0.466 nan 8.240 nan 0.000 0.436 528 D N 0.706 121.111 120.400 0.008 0.000 2.097 528 D HA -0.059 4.580 4.640 -0.002 0.000 0.195 528 D C 2.470 178.785 176.300 0.025 0.000 0.989 528 D CA 0.819 54.830 54.000 0.018 0.000 0.827 528 D CB -0.146 40.669 40.800 0.026 0.000 0.966 528 D HN 0.165 nan 8.370 nan 0.000 0.456 529 R N 0.374 120.894 120.500 0.033 0.000 2.081 529 R HA -0.019 4.320 4.340 -0.002 0.000 0.235 529 R C 2.599 178.956 176.300 0.094 0.000 1.131 529 R CA 0.403 56.536 56.100 0.054 0.000 0.960 529 R CB -1.042 29.295 30.300 0.061 0.000 0.856 529 R HN 0.319 nan 8.270 nan 0.000 0.436 530 L N 0.687 121.959 121.223 0.081 0.000 2.093 530 L HA -0.115 4.224 4.340 -0.002 0.000 0.208 530 L C 2.289 179.236 176.870 0.129 0.000 1.085 530 L CA 1.242 56.167 54.840 0.141 0.000 0.755 530 L CB -0.395 41.669 42.059 0.007 0.000 0.904 530 L HN 0.224 nan 8.230 nan 0.000 0.435 531 E N 0.068 120.296 120.200 0.047 0.000 2.106 531 E HA -0.218 4.131 4.350 -0.002 0.000 0.192 531 E C 2.032 178.640 176.600 0.014 0.000 0.984 531 E CA 1.072 57.482 56.400 0.018 0.000 0.806 531 E CB 0.037 29.732 29.700 -0.008 0.000 0.750 531 E HN 0.540 nan 8.360 nan 0.000 0.458 532 E N 0.416 120.626 120.200 0.017 0.000 2.072 532 E HA -0.113 4.236 4.350 -0.002 0.000 0.190 532 E C 1.332 177.901 176.600 -0.052 0.000 0.982 532 E CA 1.016 57.409 56.400 -0.012 0.000 0.803 532 E CB 0.029 29.725 29.700 -0.006 0.000 0.755 532 E HN 0.144 nan 8.360 nan 0.000 0.453 533 N N -1.192 117.479 118.700 -0.048 0.000 2.250 533 N HA 0.104 4.843 4.740 -0.002 0.000 0.190 533 N C -0.502 174.704 175.510 -0.506 0.000 1.116 533 N CA 0.095 52.997 53.050 -0.247 0.000 0.881 533 N CB 0.704 39.032 38.487 -0.265 0.000 1.006 533 N HN -0.036 nan 8.380 nan 0.000 0.491 534 F N -0.090 119.812 119.950 -0.079 0.000 2.623 534 F HA 0.395 4.921 4.527 -0.002 0.000 0.361 534 F C 1.331 177.086 175.800 -0.075 0.000 1.469 534 F CA -0.710 57.242 58.000 -0.080 0.000 1.126 534 F CB 0.424 39.400 39.000 -0.039 0.000 1.221 534 F HN -0.154 nan 8.300 nan 0.000 0.536 535 R N 0.927 121.429 120.500 0.002 0.000 2.096 535 R HA -0.209 4.130 4.340 -0.002 0.000 0.240 535 R C 2.152 178.441 176.300 -0.018 0.000 1.139 535 R CA 2.281 58.374 56.100 -0.011 0.000 0.952 535 R CB -0.006 30.272 30.300 -0.035 0.000 0.854 535 R HN 0.570 nan 8.270 nan 0.000 0.436 536 E N 0.441 120.580 120.200 -0.102 0.000 2.051 536 E HA -0.228 4.121 4.350 -0.002 0.000 0.192 536 E C 2.118 178.658 176.600 -0.100 0.000 0.991 536 E CA 1.301 57.538 56.400 -0.273 0.000 0.799 536 E CB -0.179 29.213 29.700 -0.513 0.000 0.748 536 E HN 0.436 nan 8.360 nan 0.000 0.449 537 L N 0.180 121.418 121.223 0.025 0.000 2.131 537 L HA -0.147 4.191 4.340 -0.002 0.000 0.210 537 L C 2.030 178.945 176.870 0.075 0.000 1.092 537 L CA 1.057 55.960 54.840 0.105 0.000 0.759 537 L CB -0.002 42.177 42.059 0.200 0.000 0.903 537 L HN 0.264 nan 8.230 nan 0.000 0.435 538 M N -0.691 118.936 119.600 0.045 0.000 2.502 538 M HA 0.054 4.533 4.480 -0.002 0.000 0.243 538 M C 0.477 176.714 176.300 -0.105 0.000 1.130 538 M CA 0.139 55.425 55.300 -0.023 0.000 1.055 538 M CB -1.323 31.255 32.600 -0.035 0.000 1.457 538 M HN 0.273 nan 8.290 nan 0.000 0.488 539 N N 0.101 118.801 118.700 -0.000 0.000 2.475 539 N HA -0.023 4.716 4.740 -0.002 0.000 0.267 539 N C 0.460 176.015 175.510 0.075 0.000 1.169 539 N CA 0.052 53.116 53.050 0.024 0.000 0.947 539 N CB 0.661 39.339 38.487 0.318 0.000 1.061 539 N HN -0.060 nan 8.380 nan 0.000 0.466 540 Y N 1.709 122.071 120.300 0.103 0.000 2.145 540 Y HA -0.178 4.371 4.550 -0.002 0.000 0.286 540 Y C 1.743 177.676 175.900 0.054 0.000 1.145 540 Y CA 1.054 59.193 58.100 0.065 0.000 1.148 540 Y CB -0.311 38.173 38.460 0.039 0.000 0.981 540 Y HN 0.623 nan 8.280 nan 0.000 0.507 541 D N -0.719 119.784 120.400 0.171 0.000 2.117 541 D HA -0.159 4.480 4.640 -0.002 0.000 0.197 541 D C 2.094 178.394 176.300 -0.000 0.000 0.987 541 D CA 1.215 55.230 54.000 0.024 0.000 0.829 541 D CB -0.609 40.127 40.800 -0.107 0.000 0.961 541 D HN 0.231 nan 8.370 nan 0.000 0.460 542 F N 1.204 121.197 119.950 0.073 0.000 2.171 542 F HA -0.127 4.399 4.527 -0.002 0.000 0.300 542 F C 2.632 178.475 175.800 0.071 0.000 1.090 542 F CA 1.004 59.045 58.000 0.069 0.000 1.293 542 F CB -0.736 38.301 39.000 0.063 0.000 1.013 542 F HN -0.089 nan 8.300 nan 0.000 0.486 543 T N -0.480 114.229 114.554 0.258 0.000 2.821 543 T HA -0.128 4.221 4.350 -0.002 0.000 0.267 543 T C 2.281 177.048 174.700 0.112 0.000 1.046 543 T CA 1.195 63.396 62.100 0.168 0.000 1.139 543 T CB -0.564 68.399 68.868 0.158 0.000 0.871 543 T HN 0.270 nan 8.240 nan 0.000 0.454 544 A N 1.275 124.157 122.820 0.103 0.000 1.930 544 A HA -0.112 4.207 4.320 -0.002 0.000 0.217 544 A C 2.270 179.882 177.584 0.047 0.000 1.175 544 A CA 1.722 53.794 52.037 0.057 0.000 0.627 544 A CB -0.660 18.367 19.000 0.045 0.000 0.815 544 A HN 0.407 nan 8.150 nan 0.000 0.443 545 Q N -0.930 118.908 119.800 0.064 0.000 2.124 545 Q HA -0.172 4.167 4.340 -0.002 0.000 0.202 545 Q C 1.876 177.924 176.000 0.079 0.000 0.977 545 Q CA 2.167 58.009 55.803 0.064 0.000 0.850 545 Q CB -0.447 28.338 28.738 0.079 0.000 0.901 545 Q HN 0.516 nan 8.270 nan 0.000 0.429 546 M N 0.162 119.821 119.600 0.099 0.000 2.159 546 M HA -0.094 4.385 4.480 -0.002 0.000 0.263 546 M C 1.360 177.665 176.300 0.008 0.000 1.063 546 M CA 1.624 56.963 55.300 0.065 0.000 1.110 546 M CB -0.228 32.406 32.600 0.056 0.000 1.374 546 M HN 0.138 nan 8.290 nan 0.000 0.411 547 E N 0.192 120.393 120.200 0.002 0.000 2.110 547 E HA -0.155 4.194 4.350 -0.002 0.000 0.193 547 E C 1.829 178.415 176.600 -0.023 0.000 0.988 547 E CA 1.367 57.751 56.400 -0.027 0.000 0.804 547 E CB -0.728 28.954 29.700 -0.030 0.000 0.745 547 E HN 0.722 nan 8.360 nan 0.000 0.458 548 N N 0.843 119.540 118.700 -0.005 0.000 2.188 548 N HA -0.108 4.631 4.740 -0.002 0.000 0.184 548 N C 1.574 177.080 175.510 -0.008 0.000 1.018 548 N CA 0.605 53.651 53.050 -0.006 0.000 0.858 548 N CB -0.035 38.454 38.487 0.004 0.000 0.989 548 N HN 0.102 nan 8.380 nan 0.000 0.426 549 N N 1.349 120.052 118.700 0.005 0.000 2.120 549 N HA -0.096 4.643 4.740 -0.002 0.000 0.188 549 N C 1.791 177.285 175.510 -0.026 0.000 1.024 549 N CA 0.762 53.813 53.050 0.003 0.000 0.852 549 N CB -0.389 38.117 38.487 0.033 0.000 1.003 549 N HN 0.272 nan 8.380 nan 0.000 0.424 550 L N 0.894 122.091 121.223 -0.044 0.000 2.093 550 L HA -0.145 4.194 4.340 -0.002 0.000 0.208 550 L C 1.618 178.447 176.870 -0.067 0.000 1.085 550 L CA 1.021 55.819 54.840 -0.071 0.000 0.755 550 L CB -0.361 41.644 42.059 -0.090 0.000 0.904 550 L HN 0.023 nan 8.230 nan 0.000 0.435 551 D N -0.192 120.176 120.400 -0.053 0.000 2.144 551 D HA -0.195 4.444 4.640 -0.002 0.000 0.199 551 D C 2.281 178.557 176.300 -0.040 0.000 0.984 551 D CA 1.075 55.047 54.000 -0.047 0.000 0.834 551 D CB -0.132 40.647 40.800 -0.035 0.000 0.955 551 D HN 0.395 nan 8.370 nan 0.000 0.465 552 Q N 0.157 119.936 119.800 -0.034 0.000 2.084 552 Q HA -0.096 4.243 4.340 -0.002 0.000 0.202 552 Q C 2.390 178.367 176.000 -0.039 0.000 0.978 552 Q CA 0.835 56.620 55.803 -0.030 0.000 0.844 552 Q CB 0.021 28.743 28.738 -0.026 0.000 0.898 552 Q HN 0.138 nan 8.270 nan 0.000 0.426 553 V N 0.876 120.761 119.914 -0.048 0.000 2.295 553 V HA -0.290 3.828 4.120 -0.002 0.000 0.246 553 V C 2.227 178.283 176.094 -0.063 0.000 1.049 553 V CA 1.833 64.100 62.300 -0.055 0.000 1.024 553 V CB -0.977 30.812 31.823 -0.056 0.000 0.648 553 V HN 0.425 nan 8.190 nan 0.000 0.447 554 A N 0.004 122.779 122.820 -0.075 0.000 2.019 554 A HA -0.171 4.148 4.320 -0.002 0.000 0.219 554 A C 1.768 179.328 177.584 -0.041 0.000 1.164 554 A CA 1.729 53.717 52.037 -0.081 0.000 0.644 554 A CB -0.438 18.510 19.000 -0.088 0.000 0.805 554 A HN 0.608 nan 8.150 nan 0.000 0.449 555 N N -1.004 117.687 118.700 -0.015 0.000 2.251 555 N HA 0.030 4.769 4.740 -0.002 0.000 0.217 555 N C -0.155 175.409 175.510 0.090 0.000 1.124 555 N CA 0.100 53.160 53.050 0.017 0.000 0.843 555 N CB -0.148 38.340 38.487 0.001 0.000 1.024 555 N HN 0.600 nan 8.380 nan 0.000 0.501 556 H N 0.350 119.391 119.070 -0.047 0.000 2.820 556 H HA -0.151 4.404 4.556 -0.002 0.000 0.295 556 H C -0.257 175.057 175.328 -0.022 0.000 1.187 556 H CA 0.875 56.902 56.048 -0.034 0.000 1.144 556 H CB -0.872 28.870 29.762 -0.033 0.000 1.354 556 H HN 0.446 nan 8.280 nan 0.000 0.395 557 E N -0.782 119.389 120.200 -0.047 0.000 2.498 557 E HA 0.497 4.845 4.350 -0.002 0.000 0.203 557 E C 0.425 176.975 176.600 -0.084 0.000 1.013 557 E CA 0.507 56.875 56.400 -0.053 0.000 0.927 557 E CB 1.001 30.689 29.700 -0.020 0.000 1.012 557 E HN 0.478 nan 8.360 nan 0.000 0.482 558 A N 0.820 123.573 122.820 -0.110 0.000 2.612 558 A HA 0.405 4.724 4.320 -0.002 0.000 0.293 558 A C -1.498 176.027 177.584 -0.099 0.000 1.075 558 A CA -0.735 51.247 52.037 -0.091 0.000 0.680 558 A CB 1.579 20.548 19.000 -0.052 0.000 1.279 558 A HN -0.023 nan 8.150 nan 0.000 0.411 559 E N 1.823 121.982 120.200 -0.068 0.000 2.166 559 E HA 0.203 4.552 4.350 -0.002 0.000 0.275 559 E C 0.660 177.277 176.600 0.028 0.000 0.941 559 E CA -0.762 55.628 56.400 -0.017 0.000 0.784 559 E CB 0.654 30.331 29.700 -0.039 0.000 1.115 559 E HN 0.841 nan 8.360 nan 0.000 0.399 560 W N 6.810 128.011 121.300 -0.165 0.000 2.338 560 W HA -0.171 4.488 4.660 -0.002 0.000 0.304 560 W C 0.730 177.101 176.519 -0.246 0.000 1.212 560 W CA 0.913 58.127 57.345 -0.219 0.000 1.264 560 W CB -0.562 28.737 29.460 -0.269 0.000 1.142 560 W HN 0.451 nan 8.180 nan 0.000 0.512 561 K N 0.797 120.696 120.400 -0.835 0.000 2.148 561 K HA -0.007 4.312 4.320 -0.002 0.000 0.204 561 K C 2.599 178.993 176.600 -0.343 0.000 1.050 561 K CA 1.514 57.315 56.287 -0.809 0.000 0.942 561 K CB -0.413 31.693 32.500 -0.657 0.000 0.724 561 K HN 0.161 nan 8.250 nan 0.000 0.446 562 A N 1.085 123.792 122.820 -0.187 0.000 1.930 562 A HA -0.093 4.226 4.320 -0.002 0.000 0.217 562 A C 2.347 179.919 177.584 -0.019 0.000 1.175 562 A CA 1.123 53.126 52.037 -0.058 0.000 0.627 562 A CB -0.520 18.455 19.000 -0.042 0.000 0.815 562 A HN 0.045 nan 8.150 nan 0.000 0.443 563 V N 0.124 120.001 119.914 -0.062 0.000 2.343 563 V HA -0.252 3.866 4.120 -0.002 0.000 0.247 563 V C 2.557 178.647 176.094 -0.007 0.000 1.051 563 V CA 1.954 64.253 62.300 -0.003 0.000 1.036 563 V CB -0.720 31.084 31.823 -0.032 0.000 0.654 563 V HN 0.570 nan 8.190 nan 0.000 0.451 564 L N -0.345 120.734 121.223 -0.241 0.000 2.083 564 L HA -0.175 4.163 4.340 -0.002 0.000 0.209 564 L C 2.381 179.293 176.870 0.069 0.000 1.083 564 L CA 1.465 56.059 54.840 -0.409 0.000 0.752 564 L CB -0.704 40.464 42.059 -1.485 0.000 0.899 564 L HN 0.346 nan 8.230 nan 0.000 0.433 565 D N -1.150 119.348 120.400 0.163 0.000 2.117 565 D HA -0.234 4.404 4.640 -0.002 0.000 0.197 565 D C 1.985 178.478 176.300 0.322 0.000 0.987 565 D CA 1.266 55.488 54.000 0.370 0.000 0.829 565 D CB -0.259 40.695 40.800 0.256 0.000 0.961 565 D HN 0.427 nan 8.370 nan 0.000 0.460 566 H N -0.479 118.684 119.070 0.155 0.000 2.353 566 H HA -0.160 4.395 4.556 -0.002 0.000 0.300 566 H C 2.223 177.643 175.328 0.153 0.000 1.090 566 H CA 1.233 57.355 56.048 0.124 0.000 1.327 566 H CB -0.236 29.582 29.762 0.093 0.000 1.383 566 H HN 0.130 nan 8.280 nan 0.000 0.508 567 F N 0.778 120.722 119.950 -0.010 0.000 2.095 567 F HA -0.230 4.296 4.527 -0.002 0.000 0.298 567 F C 2.199 178.059 175.800 0.100 0.000 1.104 567 F CA 1.545 59.519 58.000 -0.044 0.000 1.232 567 F CB -1.031 37.959 39.000 -0.016 0.000 0.987 567 F HN 0.110 nan 8.300 nan 0.000 0.475 568 F N 0.445 120.233 119.950 -0.269 0.000 2.234 568 F HA -0.063 4.463 4.527 -0.002 0.000 0.299 568 F C 2.791 178.495 175.800 -0.159 0.000 1.087 568 F CA 1.439 59.280 58.000 -0.266 0.000 1.340 568 F CB -0.995 38.125 39.000 0.200 0.000 1.031 568 F HN 0.165 nan 8.300 nan 0.000 0.500 569 S N -0.032 115.629 115.700 -0.066 0.000 2.348 569 S HA -0.198 4.271 4.470 -0.002 0.000 0.221 569 S C 1.860 176.314 174.600 -0.243 0.000 1.033 569 S CA 1.901 60.026 58.200 -0.125 0.000 1.010 569 S CB -0.505 62.694 63.200 -0.002 0.000 0.891 569 S HN 0.415 nan 8.310 nan 0.000 0.442 570 D N 0.250 120.481 120.400 -0.282 0.000 2.144 570 D HA -0.050 4.589 4.640 -0.002 0.000 0.199 570 D C 1.560 177.683 176.300 -0.295 0.000 0.984 570 D CA 0.862 54.686 54.000 -0.293 0.000 0.834 570 D CB -0.529 40.061 40.800 -0.349 0.000 0.955 570 D HN 0.487 nan 8.370 nan 0.000 0.465 571 F N 1.928 121.552 119.950 -0.543 0.000 2.075 571 F HA -0.217 4.308 4.527 -0.002 0.000 0.297 571 F C 2.450 178.003 175.800 -0.412 0.000 1.113 571 F CA 2.204 59.903 58.000 -0.501 0.000 1.218 571 F CB -0.853 37.652 39.000 -0.824 0.000 0.984 571 F HN -0.011 nan 8.300 nan 0.000 0.472 572 T N -1.759 112.365 114.554 -0.716 0.000 2.881 572 T HA -0.245 4.104 4.350 -0.002 0.000 0.270 572 T C 1.901 176.314 174.700 -0.479 0.000 1.068 572 T CA 1.462 63.147 62.100 -0.692 0.000 1.131 572 T CB -0.734 67.738 68.868 -0.660 0.000 0.871 572 T HN 0.558 nan 8.240 nan 0.000 0.479 573 Q N 0.870 120.432 119.800 -0.398 0.000 2.119 573 Q HA -0.143 4.196 4.340 -0.002 0.000 0.201 573 Q C 2.501 178.280 176.000 -0.368 0.000 0.972 573 Q CA 1.382 57.000 55.803 -0.307 0.000 0.847 573 Q CB -0.158 28.434 28.738 -0.242 0.000 0.903 573 Q HN 0.706 nan 8.270 nan 0.000 0.433 574 Q N -0.227 119.297 119.800 -0.461 0.000 2.049 574 Q HA -0.130 4.209 4.340 -0.002 0.000 0.198 574 Q C 2.094 177.607 176.000 -0.811 0.000 0.971 574 Q CA 1.091 56.518 55.803 -0.626 0.000 0.833 574 Q CB -0.073 28.306 28.738 -0.598 0.000 0.896 574 Q HN 0.302 nan 8.270 nan 0.000 0.434 575 L N 1.366 122.165 121.223 -0.706 0.000 2.046 575 L HA -0.185 4.154 4.340 -0.002 0.000 0.208 575 L C 1.428 178.101 176.870 -0.327 0.000 1.077 575 L CA 1.894 56.446 54.840 -0.480 0.000 0.747 575 L CB -0.461 41.273 42.059 -0.542 0.000 0.896 575 L HN 0.111 nan 8.230 nan 0.000 0.432 576 D N -0.256 119.960 120.400 -0.307 0.000 2.104 576 D HA -0.250 4.389 4.640 -0.002 0.000 0.194 576 D C 2.131 178.316 176.300 -0.193 0.000 0.994 576 D CA 1.565 55.444 54.000 -0.201 0.000 0.830 576 D CB -0.088 40.607 40.800 -0.175 0.000 0.959 576 D HN 0.391 nan 8.370 nan 0.000 0.452 577 K N 0.546 120.799 120.400 -0.245 0.000 2.057 577 K HA -0.056 4.263 4.320 -0.002 0.000 0.206 577 K C 2.024 178.495 176.600 -0.214 0.000 1.050 577 K CA 1.182 57.340 56.287 -0.215 0.000 0.935 577 K CB -0.054 32.303 32.500 -0.237 0.000 0.715 577 K HN 0.017 nan 8.250 nan 0.000 0.439 578 A N 1.375 124.012 122.820 -0.304 0.000 1.978 578 A HA -0.192 4.127 4.320 -0.002 0.000 0.220 578 A C 1.690 179.210 177.584 -0.107 0.000 1.170 578 A CA 1.719 53.611 52.037 -0.241 0.000 0.636 578 A CB -0.434 18.347 19.000 -0.364 0.000 0.810 578 A HN 0.502 nan 8.150 nan 0.000 0.448 579 E N 0.075 120.217 120.200 -0.097 0.000 2.274 579 E HA -0.071 4.277 4.350 -0.002 0.000 0.194 579 E C 0.389 176.963 176.600 -0.043 0.000 0.996 579 E CA 0.376 56.748 56.400 -0.047 0.000 0.840 579 E CB -0.012 29.662 29.700 -0.044 0.000 0.772 579 E HN 0.589 nan 8.360 nan 0.000 0.491 580 K N 1.560 121.922 120.400 -0.062 0.000 2.149 580 K HA 0.046 4.365 4.320 -0.002 0.000 0.245 580 K C -0.027 176.551 176.600 -0.037 0.000 1.024 580 K CA -0.415 55.842 56.287 -0.050 0.000 0.899 580 K CB 0.397 32.859 32.500 -0.063 0.000 1.038 580 K HN -0.076 nan 8.250 nan 0.000 0.496 581 D N 2.305 122.687 120.400 -0.029 0.000 2.423 581 D HA -0.036 4.603 4.640 -0.002 0.000 0.238 581 D C -1.490 174.795 176.300 -0.025 0.000 1.142 581 D CA -1.262 52.726 54.000 -0.020 0.000 0.884 581 D CB 0.357 41.147 40.800 -0.017 0.000 1.199 581 D HN 0.290 nan 8.370 nan 0.000 0.438 582 P HA -0.156 nan 4.420 nan 0.000 0.219 582 P C 0.725 178.011 177.300 -0.022 0.000 1.146 582 P CA 1.159 64.247 63.100 -0.020 0.000 0.808 582 P CB 0.440 32.134 31.700 -0.009 0.000 0.779 583 E N 0.541 120.729 120.200 -0.019 0.000 2.209 583 E HA -0.170 4.178 4.350 -0.002 0.000 0.196 583 E C 1.424 178.008 176.600 -0.026 0.000 0.993 583 E CA 1.169 57.558 56.400 -0.019 0.000 0.819 583 E CB -0.756 28.934 29.700 -0.015 0.000 0.745 583 E HN 0.385 nan 8.360 nan 0.000 0.477 584 E N -1.231 118.950 120.200 -0.032 0.000 2.444 584 E HA 0.284 4.633 4.350 -0.002 0.000 0.191 584 E C 0.715 177.284 176.600 -0.051 0.000 1.041 584 E CA 0.469 56.845 56.400 -0.040 0.000 0.883 584 E CB 0.710 30.385 29.700 -0.042 0.000 1.024 584 E HN 0.257 nan 8.360 nan 0.000 0.470 585 G N -0.181 108.588 108.800 -0.050 0.000 2.159 585 G HA2 -0.206 3.752 3.960 -0.002 0.000 0.227 585 G HA3 -0.206 3.752 3.960 -0.002 0.000 0.227 585 G C 0.638 175.490 174.900 -0.079 0.000 0.986 585 G CA -0.304 44.758 45.100 -0.064 0.000 0.651 585 G HN 0.528 nan 8.290 nan 0.000 0.523 586 G N -0.725 108.034 108.800 -0.068 0.000 2.621 586 G HA2 0.525 4.484 3.960 -0.002 0.000 0.271 586 G HA3 0.525 4.484 3.960 -0.002 0.000 0.271 586 G C 0.521 175.389 174.900 -0.054 0.000 1.236 586 G CA 0.029 45.085 45.100 -0.073 0.000 0.958 586 G HN 0.769 nan 8.290 nan 0.000 0.512 587 M N 0.090 119.665 119.600 -0.040 0.000 2.239 587 M HA 0.193 4.672 4.480 -0.002 0.000 0.348 587 M C 0.499 176.803 176.300 0.006 0.000 1.239 587 M CA -0.001 55.296 55.300 -0.005 0.000 1.114 587 M CB 0.400 33.020 32.600 0.034 0.000 1.641 587 M HN 0.415 nan 8.290 nan 0.000 0.453 588 R N 5.973 126.480 120.500 0.012 0.000 2.491 588 R HA 0.311 4.650 4.340 -0.002 0.000 0.283 588 R C -2.252 174.065 176.300 0.029 0.000 1.072 588 R CA -1.251 54.858 56.100 0.016 0.000 1.048 588 R CB -0.149 30.161 30.300 0.016 0.000 0.983 588 R HN 0.469 nan 8.270 nan 0.000 0.450 589 P HA -0.027 nan 4.420 nan 0.000 0.274 589 P C -0.874 176.451 177.300 0.041 0.000 1.237 589 P CA -0.375 62.747 63.100 0.037 0.000 0.793 589 P CB 0.600 32.319 31.700 0.032 0.000 0.977 590 N N 1.588 120.318 118.700 0.049 0.000 2.807 590 N HA 0.063 4.802 4.740 -0.002 0.000 0.259 590 N C -0.603 174.933 175.510 0.044 0.000 1.149 590 N CA -0.093 52.988 53.050 0.051 0.000 1.042 590 N CB -0.427 38.098 38.487 0.064 0.000 1.367 590 N HN 0.366 nan 8.380 nan 0.000 0.516 591 Q N 2.240 122.062 119.800 0.036 0.000 2.435 591 Q HA 0.416 4.755 4.340 -0.002 0.000 0.282 591 Q C -0.563 175.454 176.000 0.027 0.000 1.020 591 Q CA -0.978 54.843 55.803 0.031 0.000 0.820 591 Q CB 1.174 29.929 28.738 0.028 0.000 1.436 591 Q HN 0.240 nan 8.270 nan 0.000 0.395 592 M N 0.000 119.615 119.600 0.025 0.000 2.572 592 M HA 0.000 4.479 4.480 -0.002 0.000 0.227 592 M CA 0.000 55.313 55.300 0.022 0.000 0.988 592 M CB 0.000 32.611 32.600 0.019 0.000 1.302 592 M HN 0.000 nan 8.290 nan 0.000 0.411