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 1oyr_1_D DATA FIRST_RESID 1 DATA SEQUENCE MRHDGRQHDE LRPITFDLDF ISHPEGSVLI TAGNTKVICN ASVEDRVPPF DATA SEQUENCE LRGGGKGWIT AEYSMLPRAT NQRTIRESSK GKISGRTMEI QRLIGRALRA DATA SEQUENCE VVDLEKLGER TIWIDCDVIQ ADGGTRTASI TGAFLAMAIA IGKLIKAGTI DATA SEQUENCE KTNPITDFLA AISVGIDKEQ GILLDLNYEE DSSAEVDMNV IMTGSGRFVE DATA SEQUENCE LQGTGEEATF SREDLNGLLG LAEKGIQELI DKQKEVLGDS LP 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.249 176.300 -0.084 0.000 1.140 1 M CA 0.000 55.261 55.300 -0.065 0.000 0.988 1 M CB 0.000 32.578 32.600 -0.037 0.000 1.302 2 R N 0.705 121.181 120.500 -0.040 0.000 2.457 2 R HA 0.299 4.639 4.340 -0.000 0.000 0.284 2 R C 0.150 176.436 176.300 -0.022 0.000 1.024 2 R CA -0.360 55.745 56.100 0.008 0.000 1.025 2 R CB 0.683 31.020 30.300 0.062 0.000 1.063 2 R HN 0.462 nan 8.270 nan 0.000 0.493 3 H N 0.573 119.647 119.070 0.007 0.000 2.541 3 H HA -0.109 4.447 4.556 -0.000 0.000 0.289 3 H C 0.468 175.800 175.328 0.007 0.000 1.054 3 H CA 1.434 57.486 56.048 0.007 0.000 1.250 3 H CB 0.051 29.818 29.762 0.010 0.000 1.369 3 H HN 0.662 nan 8.280 nan 0.000 0.578 4 D N -1.337 119.130 120.400 0.110 0.000 2.271 4 D HA 0.123 4.763 4.640 -0.000 0.000 0.206 4 D C 1.579 177.899 176.300 0.033 0.000 0.967 4 D CA 0.960 54.997 54.000 0.062 0.000 0.867 4 D CB 0.328 41.155 40.800 0.046 0.000 0.960 4 D HN 0.433 nan 8.370 nan 0.000 0.509 5 G N 0.873 109.686 108.800 0.021 0.000 2.130 5 G HA2 -0.259 3.700 3.960 -0.000 0.000 0.216 5 G HA3 -0.259 3.700 3.960 -0.000 0.000 0.216 5 G C 0.001 174.903 174.900 0.003 0.000 0.999 5 G CA -0.189 44.911 45.100 -0.000 0.000 0.686 5 G HN 0.397 nan 8.290 nan 0.000 0.515 6 R N -0.429 120.080 120.500 0.015 0.000 2.668 6 R HA 0.731 5.071 4.340 -0.000 0.000 0.279 6 R C -0.233 176.083 176.300 0.028 0.000 0.976 6 R CA -1.031 55.080 56.100 0.019 0.000 0.978 6 R CB 1.095 31.409 30.300 0.023 0.000 1.133 6 R HN 0.060 nan 8.270 nan 0.000 0.484 7 Q N 2.092 121.911 119.800 0.032 0.000 2.421 7 Q HA -0.043 4.297 4.340 -0.000 0.000 0.255 7 Q C 1.254 177.339 176.000 0.141 0.000 1.013 7 Q CA 0.213 56.044 55.803 0.048 0.000 0.895 7 Q CB 0.390 29.148 28.738 0.034 0.000 1.271 7 Q HN 0.816 nan 8.270 nan 0.000 0.460 8 H N 1.202 120.269 119.070 -0.006 0.000 2.492 8 H HA -0.150 4.406 4.556 -0.000 0.000 0.296 8 H C 0.074 175.398 175.328 -0.006 0.000 1.095 8 H CA 1.961 58.006 56.048 -0.005 0.000 1.281 8 H CB -0.015 29.744 29.762 -0.006 0.000 1.374 8 H HN 0.544 nan 8.280 nan 0.000 0.545 9 D N -0.544 120.092 120.400 0.394 0.000 2.670 9 D HA 0.132 4.772 4.640 -0.000 0.000 0.255 9 D C -0.192 176.145 176.300 0.061 0.000 1.286 9 D CA -0.516 53.526 54.000 0.069 0.000 0.830 9 D CB -0.199 40.649 40.800 0.079 0.000 1.065 9 D HN 0.553 nan 8.370 nan 0.000 0.486 10 E N 0.615 120.852 120.200 0.060 0.000 2.179 10 E HA 0.388 4.737 4.350 -0.000 0.000 0.275 10 E C -0.379 176.227 176.600 0.010 0.000 0.945 10 E CA -0.737 55.681 56.400 0.031 0.000 0.792 10 E CB 1.511 31.232 29.700 0.034 0.000 1.125 10 E HN 0.144 nan 8.360 nan 0.000 0.397 11 L N 3.132 124.353 121.223 -0.003 0.000 2.456 11 L HA 0.410 4.750 4.340 -0.000 0.000 0.257 11 L C 0.912 177.773 176.870 -0.016 0.000 1.162 11 L CA -0.550 54.282 54.840 -0.013 0.000 0.808 11 L CB 0.658 42.705 42.059 -0.021 0.000 1.136 11 L HN 0.502 nan 8.230 nan 0.000 0.466 12 R N 0.819 121.305 120.500 -0.023 0.000 2.637 12 R HA 0.257 4.597 4.340 -0.000 0.000 0.269 12 R C -2.263 174.008 176.300 -0.048 0.000 1.089 12 R CA -1.548 54.535 56.100 -0.027 0.000 1.177 12 R CB -0.042 30.242 30.300 -0.026 0.000 1.091 12 R HN 0.327 nan 8.270 nan 0.000 0.540 13 P HA 0.027 nan 4.420 nan 0.000 0.267 13 P C -0.658 176.574 177.300 -0.114 0.000 1.209 13 P CA 0.618 63.677 63.100 -0.068 0.000 0.763 13 P CB 0.440 32.108 31.700 -0.053 0.000 0.816 14 I N 2.873 123.350 120.570 -0.156 0.000 2.441 14 I HA 0.362 4.532 4.170 -0.000 0.000 0.295 14 I C 0.081 175.995 176.117 -0.339 0.000 0.994 14 I CA -0.282 60.847 61.300 -0.286 0.000 1.144 14 I CB 2.104 39.891 38.000 -0.354 0.000 1.314 14 I HN 0.236 nan 8.210 nan 0.000 0.445 15 T N 5.236 119.531 114.554 -0.432 0.000 2.912 15 T HA 0.546 4.896 4.350 -0.000 0.000 0.299 15 T C -0.926 173.526 174.700 -0.413 0.000 1.052 15 T CA -0.430 61.483 62.100 -0.311 0.000 0.996 15 T CB 1.496 70.271 68.868 -0.156 0.000 1.070 15 T HN 0.110 nan 8.240 nan 0.000 0.465 16 F N 1.904 121.843 119.950 -0.019 0.000 2.513 16 F HA 0.332 4.859 4.527 -0.000 0.000 0.358 16 F C 0.062 175.855 175.800 -0.011 0.000 1.118 16 F CA -1.187 56.802 58.000 -0.018 0.000 1.037 16 F CB 1.216 40.214 39.000 -0.002 0.000 1.276 16 F HN 0.410 nan 8.300 nan 0.000 0.446 17 D N 5.161 125.644 120.400 0.138 0.000 2.380 17 D HA 0.295 4.935 4.640 -0.000 0.000 0.230 17 D C 0.103 176.485 176.300 0.136 0.000 1.154 17 D CA 0.028 54.096 54.000 0.113 0.000 0.859 17 D CB 1.358 42.203 40.800 0.075 0.000 1.045 17 D HN 0.363 nan 8.370 nan 0.000 0.495 18 L N 2.164 123.463 121.223 0.126 0.000 2.418 18 L HA 0.117 4.457 4.340 -0.000 0.000 0.265 18 L C 0.795 177.737 176.870 0.120 0.000 1.143 18 L CA -0.462 54.439 54.840 0.103 0.000 0.809 18 L CB 0.535 42.630 42.059 0.061 0.000 1.124 18 L HN 0.309 nan 8.230 nan 0.000 0.456 19 D N 0.714 121.178 120.400 0.108 0.000 2.911 19 D HA -0.282 4.358 4.640 -0.000 0.000 0.227 19 D C 0.814 177.192 176.300 0.130 0.000 1.164 19 D CA 0.791 54.848 54.000 0.095 0.000 0.782 19 D CB -1.124 39.708 40.800 0.054 0.000 1.094 19 D HN 0.528 nan 8.370 nan 0.000 0.425 20 F N 0.672 120.629 119.950 0.013 0.000 2.087 20 F HA -0.104 4.423 4.527 -0.000 0.000 0.299 20 F C 1.159 176.952 175.800 -0.010 0.000 1.100 20 F CA 1.517 59.521 58.000 0.008 0.000 1.226 20 F CB 0.149 39.161 39.000 0.019 0.000 0.983 20 F HN 0.105 nan 8.300 nan 0.000 0.479 21 I N -0.063 120.536 120.570 0.047 0.000 2.355 21 I HA 0.072 4.241 4.170 -0.000 0.000 0.288 21 I C 1.285 177.368 176.117 -0.057 0.000 0.999 21 I CA -0.332 60.919 61.300 -0.082 0.000 1.163 21 I CB 1.569 39.578 38.000 0.015 0.000 1.316 21 I HN -0.016 nan 8.210 nan 0.000 0.454 22 S N 4.946 120.560 115.700 -0.143 0.000 2.404 22 S HA -0.301 4.169 4.470 -0.000 0.000 0.230 22 S C 1.811 176.400 174.600 -0.019 0.000 1.046 22 S CA 2.244 60.373 58.200 -0.118 0.000 1.135 22 S CB -0.344 62.721 63.200 -0.225 0.000 1.056 22 S HN 0.746 nan 8.310 nan 0.000 0.426 23 H N 2.190 121.254 119.070 -0.010 0.000 2.297 23 H HA -0.062 4.494 4.556 -0.000 0.000 0.289 23 H C -1.259 174.074 175.328 0.009 0.000 1.105 23 H CA 0.985 57.031 56.048 -0.003 0.000 1.219 23 H CB -1.573 28.183 29.762 -0.009 0.000 1.351 23 H HN 0.514 nan 8.280 nan 0.000 0.481 24 P HA -0.015 nan 4.420 nan 0.000 0.271 24 P C -0.161 177.185 177.300 0.075 0.000 1.218 24 P CA 0.206 63.366 63.100 0.101 0.000 0.780 24 P CB 1.275 33.033 31.700 0.097 0.000 0.901 25 E N 1.046 121.283 120.200 0.062 0.000 2.110 25 E HA 0.015 4.365 4.350 -0.000 0.000 0.193 25 E C 1.189 177.809 176.600 0.033 0.000 0.988 25 E CA 1.428 57.855 56.400 0.044 0.000 0.804 25 E CB -0.447 29.276 29.700 0.038 0.000 0.745 25 E HN 0.689 nan 8.360 nan 0.000 0.458 26 G N -0.678 108.144 108.800 0.037 0.000 2.609 26 G HA2 0.496 4.456 3.960 -0.000 0.000 0.308 26 G HA3 0.496 4.456 3.960 -0.000 0.000 0.308 26 G C -1.261 173.667 174.900 0.048 0.000 1.369 26 G CA -0.461 44.653 45.100 0.023 0.000 0.958 26 G HN -0.002 nan 8.290 nan 0.000 0.499 27 S N 1.205 116.939 115.700 0.057 0.000 2.668 27 S HA 0.662 5.132 4.470 -0.000 0.000 0.277 27 S C -1.027 173.636 174.600 0.104 0.000 1.170 27 S CA -0.449 57.807 58.200 0.095 0.000 0.994 27 S CB 1.386 64.659 63.200 0.122 0.000 1.051 27 S HN 0.679 nan 8.310 nan 0.000 0.484 28 V N 4.927 124.898 119.914 0.094 0.000 2.709 28 V HA 0.610 4.730 4.120 -0.000 0.000 0.308 28 V C -0.924 175.190 176.094 0.033 0.000 1.062 28 V CA -0.849 61.501 62.300 0.083 0.000 0.901 28 V CB 1.836 33.699 31.823 0.067 0.000 1.003 28 V HN 0.809 nan 8.190 nan 0.000 0.425 29 L N 5.959 127.146 121.223 -0.061 0.000 2.283 29 L HA 0.617 4.957 4.340 -0.000 0.000 0.281 29 L C -0.509 176.298 176.870 -0.105 0.000 1.033 29 L CA 0.199 54.873 54.840 -0.276 0.000 0.848 29 L CB 0.769 42.315 42.059 -0.855 0.000 1.226 29 L HN 0.684 nan 8.230 nan 0.000 0.429 30 I N 4.226 124.785 120.570 -0.019 0.000 2.365 30 I HA 0.399 4.569 4.170 -0.000 0.000 0.291 30 I C -0.670 175.384 176.117 -0.105 0.000 1.004 30 I CA 0.100 61.404 61.300 0.007 0.000 1.311 30 I CB 1.035 39.114 38.000 0.131 0.000 1.401 30 I HN 0.661 nan 8.210 nan 0.000 0.491 31 T N 7.379 121.824 114.554 -0.182 0.000 2.815 31 T HA 0.593 4.943 4.350 -0.000 0.000 0.289 31 T C -0.430 174.166 174.700 -0.173 0.000 1.000 31 T CA -0.476 61.532 62.100 -0.154 0.000 0.958 31 T CB 1.312 70.093 68.868 -0.144 0.000 0.944 31 T HN 0.660 nan 8.240 nan 0.000 0.442 32 A N 2.813 125.566 122.820 -0.112 0.000 2.536 32 A HA 0.799 5.119 4.320 -0.000 0.000 0.329 32 A C 1.076 178.624 177.584 -0.060 0.000 1.321 32 A CA 0.073 52.052 52.037 -0.098 0.000 0.804 32 A CB -0.386 18.573 19.000 -0.068 0.000 1.126 32 A HN 1.360 nan 8.150 nan 0.000 0.480 33 G N 2.302 111.065 108.800 -0.062 0.000 2.557 33 G HA2 -0.327 3.632 3.960 -0.000 0.000 0.292 33 G HA3 -0.327 3.632 3.960 -0.000 0.000 0.292 33 G C 0.670 175.550 174.900 -0.033 0.000 1.162 33 G CA 0.512 45.590 45.100 -0.036 0.000 0.964 33 G HN 0.668 nan 8.290 nan 0.000 0.541 34 N N 1.349 120.037 118.700 -0.019 0.000 2.236 34 N HA 0.177 4.917 4.740 -0.000 0.000 0.196 34 N C 0.320 175.817 175.510 -0.020 0.000 1.114 34 N CA 0.820 53.859 53.050 -0.018 0.000 0.859 34 N CB 0.521 39.003 38.487 -0.008 0.000 0.982 34 N HN 0.477 nan 8.380 nan 0.000 0.493 35 T N 1.633 116.176 114.554 -0.018 0.000 2.780 35 T HA 0.267 4.617 4.350 -0.000 0.000 0.294 35 T C 0.150 174.830 174.700 -0.033 0.000 0.949 35 T CA 0.095 62.188 62.100 -0.012 0.000 1.074 35 T CB 0.952 69.825 68.868 0.007 0.000 0.910 35 T HN -0.076 nan 8.240 nan 0.000 0.501 36 K N 2.674 123.052 120.400 -0.036 0.000 2.426 36 K HA 0.659 4.979 4.320 -0.000 0.000 0.254 36 K C -1.330 175.239 176.600 -0.053 0.000 0.936 36 K CA -0.759 55.490 56.287 -0.063 0.000 0.801 36 K CB 2.263 34.715 32.500 -0.079 0.000 1.139 36 K HN 0.283 nan 8.250 nan 0.000 0.424 37 V N 4.214 124.096 119.914 -0.054 0.000 2.709 37 V HA 0.449 4.569 4.120 -0.000 0.000 0.308 37 V C -0.405 175.660 176.094 -0.049 0.000 1.062 37 V CA -0.894 61.390 62.300 -0.026 0.000 0.901 37 V CB 2.041 33.885 31.823 0.035 0.000 1.003 37 V HN 0.676 nan 8.190 nan 0.000 0.425 38 I N 3.361 123.914 120.570 -0.029 0.000 2.304 38 I HA 0.348 4.518 4.170 -0.000 0.000 0.291 38 I C -0.536 175.610 176.117 0.048 0.000 1.018 38 I CA -0.056 61.241 61.300 -0.005 0.000 1.260 38 I CB 0.974 39.011 38.000 0.062 0.000 1.390 38 I HN 0.542 nan 8.210 nan 0.000 0.475 39 C N 5.506 124.842 119.300 0.061 0.000 2.271 39 C HA 0.396 4.856 4.460 -0.000 0.000 0.323 39 C C 0.151 175.194 174.990 0.088 0.000 1.245 39 C CA -0.844 58.224 59.018 0.082 0.000 1.548 39 C CB -0.653 27.139 27.740 0.087 0.000 2.214 39 C HN 0.716 nan 8.230 nan 0.000 0.477 40 N N 1.184 119.941 118.700 0.095 0.000 2.342 40 N HA 0.667 5.407 4.740 -0.000 0.000 0.293 40 N C -0.753 174.816 175.510 0.098 0.000 1.026 40 N CA -0.248 52.860 53.050 0.097 0.000 0.857 40 N CB 1.594 40.143 38.487 0.104 0.000 1.256 40 N HN 0.786 nan 8.380 nan 0.000 0.484 41 A N 1.477 124.346 122.820 0.083 0.000 2.287 41 A HA 0.627 4.947 4.320 -0.000 0.000 0.317 41 A C -0.655 176.989 177.584 0.101 0.000 1.220 41 A CA -0.487 51.600 52.037 0.083 0.000 0.835 41 A CB 0.724 19.745 19.000 0.035 0.000 1.180 41 A HN 0.501 nan 8.150 nan 0.000 0.500 42 S N 1.166 116.958 115.700 0.155 0.000 2.519 42 S HA 0.546 5.016 4.470 -0.000 0.000 0.309 42 S C -0.094 174.632 174.600 0.210 0.000 1.100 42 S CA -0.510 57.788 58.200 0.164 0.000 1.059 42 S CB 1.493 64.790 63.200 0.161 0.000 1.008 42 S HN 0.600 nan 8.310 nan 0.000 0.478 43 V N 2.565 122.566 119.914 0.145 0.000 2.904 43 V HA 0.592 4.712 4.120 -0.000 0.000 0.305 43 V C 0.253 176.451 176.094 0.173 0.000 1.067 43 V CA -0.426 61.958 62.300 0.140 0.000 1.044 43 V CB 1.449 33.320 31.823 0.080 0.000 1.050 43 V HN 0.945 nan 8.190 nan 0.000 0.475 44 E N 1.332 121.639 120.200 0.179 0.000 2.651 44 E HA 0.099 4.449 4.350 -0.000 0.000 0.360 44 E C -1.586 175.102 176.600 0.146 0.000 0.932 44 E CA -0.615 55.892 56.400 0.179 0.000 0.761 44 E CB 0.780 30.657 29.700 0.295 0.000 1.462 44 E HN 0.823 nan 8.360 nan 0.000 0.392 45 D N 4.971 125.427 120.400 0.094 0.000 2.419 45 D HA 0.017 4.657 4.640 -0.000 0.000 0.281 45 D C 0.176 176.521 176.300 0.075 0.000 1.398 45 D CA 0.720 54.763 54.000 0.072 0.000 1.047 45 D CB 0.172 41.002 40.800 0.049 0.000 1.115 45 D HN 0.286 nan 8.370 nan 0.000 0.540 46 R N 0.750 121.299 120.500 0.082 0.000 3.231 46 R HA 0.274 4.614 4.340 -0.000 0.000 0.279 46 R C -1.848 174.489 176.300 0.062 0.000 0.990 46 R CA -0.591 55.552 56.100 0.072 0.000 0.879 46 R CB 1.097 31.457 30.300 0.101 0.000 1.289 46 R HN 0.212 nan 8.270 nan 0.000 0.529 47 V N -0.670 119.253 119.914 0.014 0.000 3.188 47 V HA 0.747 4.867 4.120 -0.000 0.000 0.305 47 V C -2.652 173.362 176.094 -0.133 0.000 1.232 47 V CA -1.910 60.361 62.300 -0.049 0.000 1.043 47 V CB 1.948 33.731 31.823 -0.067 0.000 1.068 47 V HN 0.598 nan 8.190 nan 0.000 0.439 48 P HA 0.280 nan 4.420 nan 0.000 0.291 48 P C -2.036 174.993 177.300 -0.451 0.000 1.287 48 P CA -0.572 62.273 63.100 -0.425 0.000 0.767 48 P CB -0.193 31.049 31.700 -0.762 0.000 1.290 49 P HA -0.153 nan 4.420 nan 0.000 0.214 49 P C 1.000 178.140 177.300 -0.267 0.000 1.162 49 P CA 1.901 64.798 63.100 -0.339 0.000 0.879 49 P CB -0.490 31.047 31.700 -0.271 0.000 0.786 50 F N -1.406 118.456 119.950 -0.148 0.000 2.754 50 F HA 0.288 4.815 4.527 -0.000 0.000 0.303 50 F C 1.230 176.927 175.800 -0.171 0.000 1.196 50 F CA -0.115 57.794 58.000 -0.153 0.000 1.416 50 F CB -1.470 37.430 39.000 -0.166 0.000 1.092 50 F HN -0.195 nan 8.300 nan 0.000 0.541 51 L N 0.389 121.603 121.223 -0.014 0.000 3.184 51 L HA 0.297 4.637 4.340 -0.000 0.000 0.283 51 L C 0.357 177.214 176.870 -0.021 0.000 1.218 51 L CA -0.499 54.337 54.840 -0.007 0.000 1.028 51 L CB -0.088 41.931 42.059 -0.067 0.000 1.400 51 L HN -0.134 nan 8.230 nan 0.000 0.591 52 R N 1.669 122.152 120.500 -0.028 0.000 2.488 52 R HA 0.091 4.431 4.340 -0.000 0.000 0.317 52 R C 1.282 177.579 176.300 -0.005 0.000 0.941 52 R CA 0.652 56.739 56.100 -0.021 0.000 1.076 52 R CB -0.623 29.664 30.300 -0.022 0.000 0.917 52 R HN 0.414 nan 8.270 nan 0.000 0.407 53 G N 2.317 111.117 108.800 -0.001 0.000 2.212 53 G HA2 -0.333 3.626 3.960 -0.000 0.000 0.267 53 G HA3 -0.333 3.626 3.960 -0.000 0.000 0.267 53 G C 0.997 175.902 174.900 0.008 0.000 1.002 53 G CA 0.715 45.818 45.100 0.004 0.000 0.729 53 G HN 0.751 nan 8.290 nan 0.000 0.517 54 G N -0.308 108.498 108.800 0.010 0.000 2.848 54 G HA2 0.451 4.411 3.960 -0.000 0.000 0.208 54 G HA3 0.451 4.411 3.960 -0.000 0.000 0.208 54 G C 1.738 176.650 174.900 0.020 0.000 1.152 54 G CA 1.391 46.500 45.100 0.015 0.000 0.789 54 G HN 1.916 nan 8.290 nan 0.000 0.531 55 G N -0.222 108.591 108.800 0.021 0.000 2.186 55 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.266 55 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.266 55 G C 0.409 175.330 174.900 0.035 0.000 0.982 55 G CA 0.764 45.879 45.100 0.024 0.000 0.670 55 G HN 0.586 nan 8.290 nan 0.000 0.533 56 K N 0.398 120.824 120.400 0.044 0.000 2.182 56 K HA 0.573 4.893 4.320 -0.000 0.000 0.262 56 K C 0.728 177.386 176.600 0.097 0.000 0.957 56 K CA -0.164 56.165 56.287 0.070 0.000 0.842 56 K CB 1.929 34.474 32.500 0.075 0.000 1.099 56 K HN 0.201 nan 8.250 nan 0.000 0.438 57 G N 1.363 110.238 108.800 0.125 0.000 2.522 57 G HA2 0.307 4.267 3.960 -0.000 0.000 0.304 57 G HA3 0.307 4.267 3.960 -0.000 0.000 0.304 57 G C -1.381 173.706 174.900 0.311 0.000 1.210 57 G CA -0.634 44.559 45.100 0.155 0.000 0.960 57 G HN 0.642 nan 8.290 nan 0.000 0.497 58 W N -0.522 120.750 121.300 -0.046 0.000 2.992 58 W HA 0.701 5.361 4.660 -0.000 0.000 0.342 58 W C -1.518 174.927 176.519 -0.124 0.000 1.176 58 W CA -0.933 56.369 57.345 -0.072 0.000 1.118 58 W CB 1.893 31.293 29.460 -0.099 0.000 1.457 58 W HN 0.224 nan 8.180 nan 0.000 0.573 59 I N 3.313 123.430 120.570 -0.756 0.000 2.563 59 I HA 0.144 4.314 4.170 -0.000 0.000 0.285 59 I C -0.371 175.222 176.117 -0.874 0.000 1.123 59 I CA -0.183 60.726 61.300 -0.651 0.000 1.059 59 I CB 2.236 39.970 38.000 -0.443 0.000 1.229 59 I HN 0.111 nan 8.210 nan 0.000 0.442 60 T N 4.448 118.629 114.554 -0.621 0.000 2.930 60 T HA 0.914 5.264 4.350 -0.000 0.000 0.290 60 T C -1.135 173.449 174.700 -0.193 0.000 1.052 60 T CA -0.412 61.429 62.100 -0.432 0.000 1.017 60 T CB 1.941 70.564 68.868 -0.409 0.000 1.137 60 T HN 0.683 nan 8.240 nan 0.000 0.511 61 A N 2.382 125.176 122.820 -0.043 0.000 2.515 61 A HA 0.772 5.092 4.320 -0.000 0.000 0.298 61 A C -1.183 176.492 177.584 0.152 0.000 1.059 61 A CA -0.717 51.366 52.037 0.077 0.000 0.698 61 A CB 1.487 20.513 19.000 0.043 0.000 1.289 61 A HN 0.757 nan 8.150 nan 0.000 0.404 62 E N 0.335 120.658 120.200 0.204 0.000 2.238 62 E HA 0.472 4.822 4.350 -0.000 0.000 0.267 62 E C -2.006 174.733 176.600 0.232 0.000 0.887 62 E CA -0.467 56.059 56.400 0.210 0.000 0.769 62 E CB 2.679 32.503 29.700 0.207 0.000 1.187 62 E HN 0.612 nan 8.360 nan 0.000 0.416 63 Y N 1.282 121.625 120.300 0.073 0.000 2.442 63 Y HA 0.431 4.980 4.550 -0.000 0.000 0.344 63 Y C -1.072 174.858 175.900 0.050 0.000 0.976 63 Y CA -0.511 57.624 58.100 0.058 0.000 1.040 63 Y CB 1.554 40.044 38.460 0.050 0.000 1.228 63 Y HN 0.544 nan 8.280 nan 0.000 0.451 64 S N 5.859 121.276 115.700 -0.472 0.000 2.627 64 S HA 0.732 5.202 4.470 -0.000 0.000 0.283 64 S C -1.377 172.875 174.600 -0.580 0.000 1.127 64 S CA -1.055 56.916 58.200 -0.382 0.000 0.863 64 S CB 2.025 65.140 63.200 -0.142 0.000 1.121 64 S HN 0.875 nan 8.310 nan 0.000 0.479 65 M N 2.657 122.064 119.600 -0.322 0.000 2.106 65 M HA 0.474 4.954 4.480 -0.000 0.000 0.288 65 M C -1.485 174.746 176.300 -0.115 0.000 0.941 65 M CA -0.683 54.479 55.300 -0.230 0.000 0.934 65 M CB 1.022 33.539 32.600 -0.138 0.000 1.551 65 M HN 0.758 nan 8.290 nan 0.000 0.437 66 L N 7.554 128.720 121.223 -0.096 0.000 2.559 66 L HA 0.066 4.406 4.340 -0.000 0.000 0.282 66 L C -1.160 175.682 176.870 -0.046 0.000 1.232 66 L CA -1.045 53.760 54.840 -0.057 0.000 0.885 66 L CB -0.012 42.021 42.059 -0.044 0.000 1.131 66 L HN 0.593 nan 8.230 nan 0.000 0.498 67 P HA -0.247 nan 4.420 nan 0.000 0.219 67 P C 0.881 178.162 177.300 -0.032 0.000 1.161 67 P CA 1.592 64.676 63.100 -0.026 0.000 0.909 67 P CB 0.132 31.820 31.700 -0.019 0.000 0.793 68 R N -0.634 119.847 120.500 -0.032 0.000 2.893 68 R HA 0.445 4.785 4.340 -0.000 0.000 0.317 68 R C 1.394 177.668 176.300 -0.044 0.000 1.239 68 R CA 0.033 56.111 56.100 -0.037 0.000 1.128 68 R CB -1.275 29.008 30.300 -0.029 0.000 1.377 68 R HN 0.046 nan 8.270 nan 0.000 0.583 69 A N -1.009 121.781 122.820 -0.050 0.000 2.021 69 A HA 0.023 4.343 4.320 -0.000 0.000 0.216 69 A C 1.165 178.706 177.584 -0.072 0.000 1.163 69 A CA 1.039 53.043 52.037 -0.054 0.000 0.676 69 A CB -0.086 18.881 19.000 -0.056 0.000 0.818 69 A HN 0.397 nan 8.150 nan 0.000 0.453 70 T N -2.212 112.290 114.554 -0.086 0.000 2.918 70 T HA 0.226 4.576 4.350 -0.000 0.000 0.283 70 T C 1.008 175.623 174.700 -0.141 0.000 1.001 70 T CA 0.065 62.081 62.100 -0.140 0.000 1.041 70 T CB 0.982 69.765 68.868 -0.141 0.000 1.028 70 T HN 0.231 nan 8.240 nan 0.000 0.511 71 N N 1.203 119.780 118.700 -0.205 0.000 2.192 71 N HA -0.106 4.634 4.740 -0.000 0.000 0.188 71 N C 0.324 175.772 175.510 -0.103 0.000 1.013 71 N CA 1.391 54.349 53.050 -0.155 0.000 0.863 71 N CB -0.102 38.264 38.487 -0.201 0.000 0.990 71 N HN 0.579 nan 8.380 nan 0.000 0.430 72 Q N 0.040 119.776 119.800 -0.106 0.000 2.337 72 Q HA 0.335 4.675 4.340 -0.000 0.000 0.266 72 Q C -1.188 174.780 176.000 -0.052 0.000 1.023 72 Q CA -0.626 55.140 55.803 -0.061 0.000 0.829 72 Q CB 1.326 30.036 28.738 -0.045 0.000 1.306 72 Q HN 0.086 nan 8.270 nan 0.000 0.449 73 R N 1.853 122.332 120.500 -0.035 0.000 2.399 73 R HA 0.130 4.470 4.340 -0.000 0.000 0.324 73 R C -0.489 175.799 176.300 -0.020 0.000 1.030 73 R CA 0.309 56.392 56.100 -0.028 0.000 0.984 73 R CB -0.061 30.227 30.300 -0.021 0.000 0.961 73 R HN 0.790 nan 8.270 nan 0.000 0.433 74 T N 1.923 116.465 114.554 -0.020 0.000 2.889 74 T HA 0.295 4.645 4.350 -0.000 0.000 0.291 74 T C 0.926 175.623 174.700 -0.004 0.000 0.995 74 T CA -0.781 61.314 62.100 -0.008 0.000 1.092 74 T CB 0.911 69.776 68.868 -0.004 0.000 0.954 74 T HN 0.420 nan 8.240 nan 0.000 0.506 75 I N 2.582 123.153 120.570 0.002 0.000 2.752 75 I HA 0.022 4.192 4.170 -0.000 0.000 0.289 75 I C 1.436 177.556 176.117 0.005 0.000 1.197 75 I CA -0.125 61.177 61.300 0.004 0.000 1.432 75 I CB 0.322 38.327 38.000 0.008 0.000 1.359 75 I HN 0.665 nan 8.210 nan 0.000 0.571 76 R N 5.124 125.625 120.500 0.002 0.000 2.538 76 R HA -0.099 4.241 4.340 -0.000 0.000 0.282 76 R C 1.117 177.422 176.300 0.008 0.000 1.009 76 R CA 0.122 56.222 56.100 0.001 0.000 1.063 76 R CB 0.449 30.748 30.300 -0.001 0.000 0.945 76 R HN 0.638 nan 8.270 nan 0.000 0.414 77 E N 1.565 121.772 120.200 0.011 0.000 2.160 77 E HA -0.181 4.169 4.350 -0.000 0.000 0.195 77 E C 1.202 177.814 176.600 0.020 0.000 0.991 77 E CA 1.976 58.389 56.400 0.021 0.000 0.810 77 E CB 0.234 29.951 29.700 0.029 0.000 0.742 77 E HN 0.713 nan 8.360 nan 0.000 0.466 78 S N -0.234 115.474 115.700 0.014 0.000 2.383 78 S HA -0.131 4.339 4.470 -0.000 0.000 0.227 78 S C 2.063 176.670 174.600 0.011 0.000 1.026 78 S CA 0.971 59.178 58.200 0.012 0.000 0.981 78 S CB -0.160 63.044 63.200 0.007 0.000 0.818 78 S HN 0.189 nan 8.310 nan 0.000 0.472 79 S N 1.252 116.958 115.700 0.009 0.000 2.374 79 S HA -0.041 4.429 4.470 -0.000 0.000 0.227 79 S C 0.951 175.558 174.600 0.011 0.000 1.037 79 S CA 1.147 59.352 58.200 0.008 0.000 1.024 79 S CB -0.155 63.049 63.200 0.007 0.000 0.861 79 S HN 0.376 nan 8.310 nan 0.000 0.456 80 K N 1.202 121.611 120.400 0.014 0.000 2.270 80 K HA 0.197 4.517 4.320 -0.000 0.000 0.276 80 K C 1.187 177.798 176.600 0.018 0.000 1.023 80 K CA 0.067 56.364 56.287 0.017 0.000 0.955 80 K CB 0.744 33.257 32.500 0.021 0.000 0.975 80 K HN 0.288 nan 8.250 nan 0.000 0.471 81 G N 2.598 111.408 108.800 0.018 0.000 2.807 81 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.207 81 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.207 81 G C 0.266 175.180 174.900 0.023 0.000 1.151 81 G CA 0.635 45.746 45.100 0.018 0.000 0.800 81 G HN 0.613 nan 8.290 nan 0.000 0.523 82 K N -0.969 119.447 120.400 0.026 0.000 2.536 82 K HA 0.546 4.866 4.320 -0.000 0.000 0.269 82 K C -1.290 175.332 176.600 0.038 0.000 0.965 82 K CA -1.164 55.142 56.287 0.032 0.000 0.860 82 K CB 1.291 33.810 32.500 0.031 0.000 1.423 82 K HN -0.091 nan 8.250 nan 0.000 0.438 83 I N 2.631 123.228 120.570 0.046 0.000 2.395 83 I HA 0.030 4.200 4.170 -0.000 0.000 0.289 83 I C 0.869 177.020 176.117 0.056 0.000 1.023 83 I CA -0.245 61.089 61.300 0.056 0.000 1.350 83 I CB 1.653 39.694 38.000 0.068 0.000 1.409 83 I HN 0.867 nan 8.210 nan 0.000 0.507 84 S N 4.473 120.210 115.700 0.061 0.000 2.587 84 S HA 0.120 4.590 4.470 -0.000 0.000 0.260 84 S C 1.322 175.957 174.600 0.059 0.000 1.353 84 S CA -0.069 58.166 58.200 0.058 0.000 0.995 84 S CB 1.182 64.420 63.200 0.063 0.000 0.912 84 S HN 0.821 nan 8.310 nan 0.000 0.568 85 G N 0.747 109.576 108.800 0.048 0.000 2.433 85 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.216 85 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.216 85 G C 1.563 176.487 174.900 0.038 0.000 1.186 85 G CA 0.580 45.705 45.100 0.040 0.000 0.779 85 G HN 0.764 nan 8.290 nan 0.000 0.543 86 R N -0.267 120.259 120.500 0.043 0.000 2.115 86 R HA -0.116 4.224 4.340 -0.000 0.000 0.239 86 R C 2.925 179.240 176.300 0.025 0.000 1.133 86 R CA 2.123 58.241 56.100 0.031 0.000 0.935 86 R CB -0.931 29.404 30.300 0.059 0.000 0.853 86 R HN 0.328 nan 8.270 nan 0.000 0.433 87 T N 1.011 115.626 114.554 0.102 0.000 2.685 87 T HA -0.258 4.092 4.350 -0.000 0.000 0.268 87 T C 1.672 176.422 174.700 0.084 0.000 1.034 87 T CA 1.804 64.003 62.100 0.165 0.000 1.149 87 T CB -0.220 68.772 68.868 0.207 0.000 0.860 87 T HN 0.131 nan 8.240 nan 0.000 0.449 88 M N 1.235 120.875 119.600 0.065 0.000 2.066 88 M HA -0.055 4.425 4.480 -0.000 0.000 0.259 88 M C 2.213 178.525 176.300 0.021 0.000 1.074 88 M CA 1.703 57.034 55.300 0.052 0.000 1.114 88 M CB -0.600 32.030 32.600 0.049 0.000 1.306 88 M HN 0.229 nan 8.290 nan 0.000 0.411 89 E N -0.393 119.809 120.200 0.003 0.000 2.097 89 E HA -0.234 4.116 4.350 -0.000 0.000 0.196 89 E C 1.907 178.473 176.600 -0.057 0.000 1.000 89 E CA 1.902 58.291 56.400 -0.019 0.000 0.804 89 E CB -0.259 29.428 29.700 -0.021 0.000 0.740 89 E HN 0.624 nan 8.360 nan 0.000 0.454 90 I N 0.230 120.732 120.570 -0.114 0.000 2.333 90 I HA -0.237 3.933 4.170 -0.000 0.000 0.246 90 I C 2.554 178.582 176.117 -0.149 0.000 1.106 90 I CA 0.849 62.015 61.300 -0.223 0.000 1.411 90 I CB -0.298 37.365 38.000 -0.561 0.000 1.082 90 I HN 0.155 nan 8.210 nan 0.000 0.420 91 Q N 0.689 120.453 119.800 -0.059 0.000 2.096 91 Q HA -0.215 4.125 4.340 -0.000 0.000 0.204 91 Q C 2.384 178.388 176.000 0.007 0.000 0.982 91 Q CA 1.572 57.390 55.803 0.025 0.000 0.850 91 Q CB -0.115 28.677 28.738 0.091 0.000 0.901 91 Q HN 0.489 nan 8.270 nan 0.000 0.422 92 R N 0.351 120.853 120.500 0.004 0.000 2.075 92 R HA -0.088 4.252 4.340 -0.000 0.000 0.232 92 R C 2.419 178.705 176.300 -0.023 0.000 1.126 92 R CA 0.907 57.009 56.100 0.003 0.000 0.963 92 R CB -0.592 29.720 30.300 0.020 0.000 0.858 92 R HN 0.289 nan 8.270 nan 0.000 0.435 93 L N 1.280 122.482 121.223 -0.035 0.000 2.012 93 L HA -0.206 4.134 4.340 -0.000 0.000 0.210 93 L C 2.301 179.146 176.870 -0.043 0.000 1.073 93 L CA 1.570 56.385 54.840 -0.042 0.000 0.748 93 L CB -0.196 41.828 42.059 -0.058 0.000 0.891 93 L HN 0.183 nan 8.230 nan 0.000 0.431 94 I N -0.493 120.051 120.570 -0.043 0.000 2.226 94 I HA -0.222 3.948 4.170 -0.000 0.000 0.245 94 I C 2.577 178.666 176.117 -0.047 0.000 1.100 94 I CA 1.327 62.612 61.300 -0.026 0.000 1.374 94 I CB -0.957 37.046 38.000 0.005 0.000 1.057 94 I HN 0.368 nan 8.210 nan 0.000 0.413 95 G N 0.472 109.227 108.800 -0.075 0.000 2.404 95 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.215 95 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.215 95 G C 1.790 176.582 174.900 -0.180 0.000 1.174 95 G CA 0.461 45.466 45.100 -0.159 0.000 0.780 95 G HN 0.240 nan 8.290 nan 0.000 0.537 96 R N 0.540 120.969 120.500 -0.119 0.000 2.096 96 R HA -0.086 4.254 4.340 -0.000 0.000 0.240 96 R C 2.876 179.129 176.300 -0.078 0.000 1.139 96 R CA 1.638 57.682 56.100 -0.092 0.000 0.952 96 R CB -0.432 29.842 30.300 -0.043 0.000 0.854 96 R HN 0.301 nan 8.270 nan 0.000 0.436 97 A N 1.151 123.936 122.820 -0.058 0.000 1.851 97 A HA -0.172 4.148 4.320 -0.000 0.000 0.216 97 A C 2.265 179.823 177.584 -0.044 0.000 1.195 97 A CA 1.440 53.453 52.037 -0.041 0.000 0.622 97 A CB -0.761 18.223 19.000 -0.027 0.000 0.831 97 A HN 0.354 nan 8.150 nan 0.000 0.444 98 L N -1.022 120.177 121.223 -0.039 0.000 2.042 98 L HA -0.238 4.102 4.340 -0.000 0.000 0.210 98 L C 2.889 179.733 176.870 -0.042 0.000 1.076 98 L CA 1.650 56.486 54.840 -0.007 0.000 0.749 98 L CB -0.504 41.551 42.059 -0.007 0.000 0.893 98 L HN 0.385 nan 8.230 nan 0.000 0.432 99 R N -0.137 120.294 120.500 -0.115 0.000 2.127 99 R HA -0.151 4.189 4.340 -0.000 0.000 0.238 99 R C 2.255 178.520 176.300 -0.059 0.000 1.134 99 R CA 1.217 57.241 56.100 -0.126 0.000 0.975 99 R CB -0.496 29.674 30.300 -0.217 0.000 0.865 99 R HN 0.358 nan 8.270 nan 0.000 0.447 100 A N 0.892 123.683 122.820 -0.048 0.000 2.178 100 A HA -0.076 4.244 4.320 -0.000 0.000 0.218 100 A C 1.732 179.300 177.584 -0.027 0.000 1.157 100 A CA 1.398 53.417 52.037 -0.030 0.000 0.689 100 A CB -0.091 18.892 19.000 -0.028 0.000 0.787 100 A HN 0.260 nan 8.150 nan 0.000 0.465 101 V N -4.069 115.832 119.914 -0.021 0.000 3.078 101 V HA 0.522 4.642 4.120 -0.000 0.000 0.344 101 V C -0.428 175.676 176.094 0.018 0.000 1.409 101 V CA -0.462 61.830 62.300 -0.013 0.000 1.146 101 V CB 0.013 31.811 31.823 -0.040 0.000 1.126 101 V HN -0.016 nan 8.190 nan 0.000 0.513 102 V N 0.697 120.615 119.914 0.007 0.000 2.623 102 V HA 0.456 4.576 4.120 -0.000 0.000 0.304 102 V C -0.747 175.350 176.094 0.005 0.000 1.054 102 V CA -0.324 61.981 62.300 0.007 0.000 0.882 102 V CB 1.951 33.775 31.823 0.001 0.000 1.002 102 V HN 0.396 nan 8.190 nan 0.000 0.424 103 D N 4.520 124.924 120.400 0.005 0.000 2.441 103 D HA 0.131 4.771 4.640 -0.000 0.000 0.243 103 D C 1.289 177.603 176.300 0.024 0.000 1.257 103 D CA 0.107 54.114 54.000 0.012 0.000 1.027 103 D CB 0.797 41.601 40.800 0.006 0.000 1.084 103 D HN 0.518 nan 8.370 nan 0.000 0.514 104 L N 2.405 123.654 121.223 0.042 0.000 2.263 104 L HA -0.202 4.138 4.340 -0.000 0.000 0.216 104 L C 2.197 179.105 176.870 0.065 0.000 1.111 104 L CA 1.081 55.963 54.840 0.070 0.000 0.773 104 L CB -0.150 41.986 42.059 0.128 0.000 0.906 104 L HN 0.440 nan 8.230 nan 0.000 0.439 105 E N 0.544 120.772 120.200 0.047 0.000 2.033 105 E HA -0.184 4.166 4.350 -0.000 0.000 0.189 105 E C 2.115 178.732 176.600 0.028 0.000 0.979 105 E CA 0.833 57.256 56.400 0.038 0.000 0.802 105 E CB 0.155 29.872 29.700 0.029 0.000 0.763 105 E HN 0.306 nan 8.360 nan 0.000 0.449 106 K N 0.291 120.703 120.400 0.020 0.000 2.280 106 K HA -0.157 4.163 4.320 -0.000 0.000 0.202 106 K C 2.136 178.744 176.600 0.013 0.000 1.047 106 K CA 0.766 57.061 56.287 0.013 0.000 0.942 106 K CB -0.114 32.389 32.500 0.005 0.000 0.739 106 K HN 0.166 nan 8.250 nan 0.000 0.457 107 L N -0.147 121.088 121.223 0.020 0.000 2.093 107 L HA -0.025 4.315 4.340 -0.000 0.000 0.208 107 L C 0.807 177.693 176.870 0.027 0.000 1.085 107 L CA 1.946 56.798 54.840 0.020 0.000 0.755 107 L CB -0.242 41.833 42.059 0.026 0.000 0.904 107 L HN 0.320 nan 8.230 nan 0.000 0.435 108 G N -0.842 107.978 108.800 0.033 0.000 2.422 108 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.607 108 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.607 108 G C -0.121 174.806 174.900 0.045 0.000 1.270 108 G CA -0.030 45.090 45.100 0.033 0.000 0.992 108 G HN 0.188 nan 8.290 nan 0.000 0.499 109 E N 0.286 120.510 120.200 0.040 0.000 2.335 109 E HA 0.143 4.493 4.350 -0.000 0.000 0.191 109 E C 1.454 178.085 176.600 0.051 0.000 1.077 109 E CA -0.072 56.355 56.400 0.044 0.000 1.010 109 E CB -0.154 29.564 29.700 0.030 0.000 1.141 109 E HN 0.562 nan 8.360 nan 0.000 0.452 110 R N -0.965 119.569 120.500 0.057 0.000 2.531 110 R HA 0.424 4.763 4.340 -0.000 0.000 0.260 110 R C -0.196 176.150 176.300 0.078 0.000 1.144 110 R CA -0.577 55.563 56.100 0.066 0.000 1.171 110 R CB 0.892 31.227 30.300 0.057 0.000 1.199 110 R HN -0.144 nan 8.270 nan 0.000 0.594 111 T N 0.480 115.083 114.554 0.082 0.000 2.881 111 T HA 0.472 4.822 4.350 -0.000 0.000 0.290 111 T C -0.775 173.921 174.700 -0.007 0.000 1.000 111 T CA -0.761 61.359 62.100 0.032 0.000 0.978 111 T CB 0.754 69.629 68.868 0.011 0.000 0.997 111 T HN 0.470 nan 8.240 nan 0.000 0.443 112 I N 4.518 125.029 120.570 -0.099 0.000 2.321 112 I HA 0.399 4.569 4.170 -0.000 0.000 0.291 112 I C -0.804 175.221 176.117 -0.154 0.000 0.998 112 I CA -0.757 60.511 61.300 -0.053 0.000 1.227 112 I CB 1.141 39.113 38.000 -0.046 0.000 1.368 112 I HN 0.585 nan 8.210 nan 0.000 0.466 113 W N 7.205 128.519 121.300 0.024 0.000 2.335 113 W HA 0.459 5.119 4.660 -0.000 0.000 0.307 113 W C -0.395 176.136 176.519 0.021 0.000 1.117 113 W CA -0.487 56.874 57.345 0.027 0.000 1.228 113 W CB 0.883 30.365 29.460 0.037 0.000 1.240 113 W HN 0.148 nan 8.180 nan 0.000 0.468 114 I N 4.413 125.106 120.570 0.206 0.000 2.339 114 I HA 0.189 4.359 4.170 -0.000 0.000 0.290 114 I C -0.437 175.787 176.117 0.178 0.000 0.994 114 I CA -0.968 60.420 61.300 0.147 0.000 1.191 114 I CB 1.125 39.171 38.000 0.076 0.000 1.343 114 I HN 0.360 nan 8.210 nan 0.000 0.458 115 D N 6.111 126.606 120.400 0.157 0.000 2.440 115 D HA 0.261 4.901 4.640 -0.000 0.000 0.239 115 D C -0.884 175.484 176.300 0.114 0.000 1.084 115 D CA -0.056 54.027 54.000 0.139 0.000 0.843 115 D CB 2.069 42.938 40.800 0.114 0.000 1.097 115 D HN 0.386 nan 8.370 nan 0.000 0.531 116 C N 2.907 122.282 119.300 0.126 0.000 2.225 116 C HA 0.293 4.753 4.460 -0.000 0.000 0.323 116 C C -0.106 174.890 174.990 0.010 0.000 1.164 116 C CA -0.914 58.173 59.018 0.115 0.000 1.565 116 C CB -0.084 27.788 27.740 0.220 0.000 2.124 116 C HN 0.398 nan 8.230 nan 0.000 0.461 117 D N 2.857 123.243 120.400 -0.023 0.000 2.414 117 D HA 0.220 4.860 4.640 -0.000 0.000 0.232 117 D C -0.409 175.830 176.300 -0.101 0.000 1.070 117 D CA -0.088 53.850 54.000 -0.103 0.000 0.839 117 D CB 2.190 42.964 40.800 -0.043 0.000 1.079 117 D HN 0.225 nan 8.370 nan 0.000 0.521 118 V N 4.007 123.811 119.914 -0.183 0.000 2.439 118 V HA 0.055 4.175 4.120 -0.000 0.000 0.271 118 V C 1.759 177.805 176.094 -0.080 0.000 1.040 118 V CA -0.098 62.136 62.300 -0.110 0.000 1.002 118 V CB 0.581 32.334 31.823 -0.117 0.000 1.000 118 V HN 0.502 nan 8.190 nan 0.000 0.477 119 I N 1.456 121.996 120.570 -0.049 0.000 3.645 119 I HA 0.336 4.505 4.170 -0.000 0.000 0.300 119 I C 0.729 176.826 176.117 -0.033 0.000 1.260 119 I CA 0.532 61.812 61.300 -0.033 0.000 1.365 119 I CB 0.300 38.296 38.000 -0.008 0.000 1.077 119 I HN 0.617 nan 8.210 nan 0.000 0.439 120 Q N 1.920 121.698 119.800 -0.036 0.000 2.296 120 Q HA 0.680 5.020 4.340 -0.000 0.000 0.254 120 Q C -1.692 174.290 176.000 -0.029 0.000 0.936 120 Q CA -0.525 55.257 55.803 -0.035 0.000 0.834 120 Q CB 2.396 31.115 28.738 -0.032 0.000 1.340 120 Q HN 0.428 nan 8.270 nan 0.000 0.428 121 A N 2.956 125.755 122.820 -0.035 0.000 2.318 121 A HA 0.567 4.887 4.320 -0.000 0.000 0.324 121 A C -0.673 176.897 177.584 -0.024 0.000 1.170 121 A CA -0.335 51.691 52.037 -0.017 0.000 0.810 121 A CB 1.062 20.054 19.000 -0.014 0.000 1.198 121 A HN 0.759 nan 8.150 nan 0.000 0.484 122 D N 1.277 121.692 120.400 0.026 0.000 3.118 122 D HA 0.428 5.068 4.640 -0.000 0.000 0.352 122 D C 0.134 176.504 176.300 0.117 0.000 1.498 122 D CA 1.080 55.118 54.000 0.063 0.000 0.759 122 D CB -0.066 40.753 40.800 0.033 0.000 1.251 122 D HN 1.553 nan 8.370 nan 0.000 0.504 123 G N -0.649 108.240 108.800 0.148 0.000 2.719 123 G HA2 0.410 4.370 3.960 -0.000 0.000 0.686 123 G HA3 0.410 4.370 3.960 -0.000 0.000 0.686 123 G C 0.727 175.672 174.900 0.075 0.000 1.201 123 G CA -0.116 45.060 45.100 0.127 0.000 0.768 123 G HN 1.186 nan 8.290 nan 0.000 0.629 124 G N 0.183 109.020 108.800 0.061 0.000 2.323 124 G HA2 0.062 4.022 3.960 -0.000 0.000 0.292 124 G HA3 0.062 4.022 3.960 -0.000 0.000 0.292 124 G C 1.415 176.350 174.900 0.059 0.000 1.040 124 G CA 1.703 46.828 45.100 0.042 0.000 0.942 124 G HN 2.601 nan 8.290 nan 0.000 0.506 125 T N -2.713 111.894 114.554 0.089 0.000 2.978 125 T HA 0.031 4.381 4.350 -0.000 0.000 0.262 125 T C 2.125 176.908 174.700 0.139 0.000 1.063 125 T CA 1.277 63.458 62.100 0.135 0.000 1.140 125 T CB -0.022 68.969 68.868 0.205 0.000 0.886 125 T HN 0.574 nan 8.240 nan 0.000 0.470 126 R N 1.626 122.161 120.500 0.058 0.000 2.080 126 R HA -0.147 4.193 4.340 -0.000 0.000 0.236 126 R C 2.621 178.921 176.300 -0.001 0.000 1.137 126 R CA 2.405 58.480 56.100 -0.042 0.000 0.943 126 R CB -0.937 29.312 30.300 -0.084 0.000 0.846 126 R HN 0.638 nan 8.270 nan 0.000 0.431 127 T N -1.615 112.949 114.554 0.015 0.000 2.770 127 T HA 0.072 4.422 4.350 -0.000 0.000 0.263 127 T C 2.121 176.852 174.700 0.052 0.000 1.039 127 T CA 0.843 62.957 62.100 0.024 0.000 1.142 127 T CB -0.528 68.349 68.868 0.015 0.000 0.868 127 T HN 0.338 nan 8.240 nan 0.000 0.435 128 A N 1.826 124.682 122.820 0.060 0.000 1.948 128 A HA -0.112 4.208 4.320 -0.000 0.000 0.220 128 A C 2.678 180.326 177.584 0.107 0.000 1.177 128 A CA 2.207 54.289 52.037 0.076 0.000 0.636 128 A CB -1.257 17.778 19.000 0.059 0.000 0.815 128 A HN 0.538 nan 8.150 nan 0.000 0.449 129 S N -0.298 115.471 115.700 0.115 0.000 2.356 129 S HA -0.114 4.356 4.470 -0.000 0.000 0.223 129 S C 1.823 176.496 174.600 0.121 0.000 1.032 129 S CA 1.473 59.756 58.200 0.138 0.000 1.005 129 S CB -0.482 62.829 63.200 0.185 0.000 0.867 129 S HN 0.568 nan 8.310 nan 0.000 0.449 130 I N 1.407 122.032 120.570 0.092 0.000 2.163 130 I HA -0.208 3.962 4.170 -0.000 0.000 0.243 130 I C 2.523 178.715 176.117 0.124 0.000 1.085 130 I CA 1.247 62.599 61.300 0.085 0.000 1.347 130 I CB -0.999 37.027 38.000 0.043 0.000 1.044 130 I HN 0.282 nan 8.210 nan 0.000 0.408 131 T N 0.438 115.067 114.554 0.126 0.000 2.665 131 T HA -0.169 4.181 4.350 -0.000 0.000 0.268 131 T C 1.820 176.656 174.700 0.228 0.000 1.035 131 T CA 1.707 63.910 62.100 0.171 0.000 1.151 131 T CB -0.704 68.280 68.868 0.193 0.000 0.862 131 T HN 0.610 nan 8.240 nan 0.000 0.438 132 G N 0.454 109.387 108.800 0.222 0.000 2.494 132 G HA2 0.182 4.142 3.960 -0.000 0.000 0.216 132 G HA3 0.182 4.142 3.960 -0.000 0.000 0.216 132 G C 1.784 176.764 174.900 0.133 0.000 1.140 132 G CA 0.659 45.878 45.100 0.199 0.000 0.801 132 G HN 0.564 nan 8.290 nan 0.000 0.536 133 A N 0.537 123.443 122.820 0.143 0.000 1.972 133 A HA 0.056 4.376 4.320 -0.000 0.000 0.219 133 A C 2.036 179.693 177.584 0.123 0.000 1.169 133 A CA 1.381 53.488 52.037 0.117 0.000 0.635 133 A CB -0.467 18.602 19.000 0.115 0.000 0.810 133 A HN 0.365 nan 8.150 nan 0.000 0.446 134 F N 0.497 120.456 119.950 0.015 0.000 2.039 134 F HA -0.116 4.411 4.527 -0.000 0.000 0.294 134 F C 1.968 177.764 175.800 -0.007 0.000 1.130 134 F CA 1.637 59.641 58.000 0.006 0.000 1.189 134 F CB -0.676 38.340 39.000 0.027 0.000 0.983 134 F HN 0.138 nan 8.300 nan 0.000 0.471 135 L N 0.155 121.324 121.223 -0.089 0.000 2.034 135 L HA -0.359 3.981 4.340 -0.000 0.000 0.217 135 L C 2.745 179.488 176.870 -0.213 0.000 1.077 135 L CA 1.637 56.337 54.840 -0.233 0.000 0.769 135 L CB -1.278 40.640 42.059 -0.235 0.000 0.890 135 L HN 0.360 nan 8.230 nan 0.000 0.435 136 A N -0.571 122.186 122.820 -0.106 0.000 1.865 136 A HA -0.307 4.013 4.320 -0.000 0.000 0.217 136 A C 2.313 179.838 177.584 -0.099 0.000 1.191 136 A CA 2.159 54.159 52.037 -0.062 0.000 0.623 136 A CB -0.621 18.382 19.000 0.005 0.000 0.826 136 A HN 0.485 nan 8.150 nan 0.000 0.444 137 M N -0.408 119.116 119.600 -0.126 0.000 2.149 137 M HA -0.154 4.326 4.480 -0.000 0.000 0.261 137 M C 2.240 178.407 176.300 -0.223 0.000 1.064 137 M CA 1.715 56.933 55.300 -0.138 0.000 1.102 137 M CB -0.299 32.233 32.600 -0.114 0.000 1.369 137 M HN 0.443 nan 8.290 nan 0.000 0.408 138 A N 1.003 123.582 122.820 -0.401 0.000 1.865 138 A HA -0.183 4.137 4.320 -0.000 0.000 0.217 138 A C 1.968 179.425 177.584 -0.211 0.000 1.191 138 A CA 1.940 53.733 52.037 -0.406 0.000 0.623 138 A CB -1.069 17.586 19.000 -0.575 0.000 0.826 138 A HN 0.618 nan 8.150 nan 0.000 0.444 139 I N -0.223 120.247 120.570 -0.167 0.000 2.163 139 I HA -0.327 3.843 4.170 -0.000 0.000 0.243 139 I C 3.001 179.080 176.117 -0.063 0.000 1.085 139 I CA 1.157 62.402 61.300 -0.092 0.000 1.347 139 I CB -0.445 37.517 38.000 -0.064 0.000 1.044 139 I HN 0.390 nan 8.210 nan 0.000 0.408 140 A N 0.988 123.773 122.820 -0.058 0.000 1.883 140 A HA -0.196 4.124 4.320 -0.000 0.000 0.217 140 A C 2.314 179.879 177.584 -0.033 0.000 1.186 140 A CA 1.660 53.680 52.037 -0.028 0.000 0.624 140 A CB -0.821 18.172 19.000 -0.012 0.000 0.822 140 A HN 0.391 nan 8.150 nan 0.000 0.444 141 I N -0.573 119.962 120.570 -0.058 0.000 2.353 141 I HA -0.150 4.020 4.170 -0.000 0.000 0.248 141 I C 2.677 178.763 176.117 -0.051 0.000 1.119 141 I CA 0.895 62.163 61.300 -0.053 0.000 1.417 141 I CB -0.541 37.414 38.000 -0.074 0.000 1.078 141 I HN 0.418 nan 8.210 nan 0.000 0.421 142 G N 1.876 110.636 108.800 -0.066 0.000 2.446 142 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.217 142 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.217 142 G C 1.576 176.457 174.900 -0.031 0.000 1.168 142 G CA 1.112 46.180 45.100 -0.053 0.000 0.771 142 G HN 0.514 nan 8.290 nan 0.000 0.551 143 K N -0.227 120.158 120.400 -0.025 0.000 2.487 143 K HA 0.299 4.619 4.320 -0.000 0.000 0.192 143 K C 1.978 178.574 176.600 -0.007 0.000 1.027 143 K CA 0.131 56.411 56.287 -0.012 0.000 1.054 143 K CB 0.018 32.514 32.500 -0.006 0.000 0.824 143 K HN 0.251 nan 8.250 nan 0.000 0.510 144 L N 1.365 122.582 121.223 -0.011 0.000 2.270 144 L HA 0.136 4.476 4.340 -0.000 0.000 0.210 144 L C 1.888 178.755 176.870 -0.005 0.000 1.104 144 L CA 0.948 55.786 54.840 -0.004 0.000 0.804 144 L CB -0.008 42.048 42.059 -0.004 0.000 0.937 144 L HN 0.203 nan 8.230 nan 0.000 0.450 145 I N -1.006 119.557 120.570 -0.011 0.000 2.133 145 I HA -0.272 3.898 4.170 -0.000 0.000 0.238 145 I C 2.318 178.432 176.117 -0.006 0.000 1.074 145 I CA 0.762 62.055 61.300 -0.010 0.000 1.342 145 I CB -0.380 37.611 38.000 -0.016 0.000 1.053 145 I HN 0.138 nan 8.210 nan 0.000 0.404 146 K N 1.297 121.694 120.400 -0.007 0.000 2.013 146 K HA -0.248 4.072 4.320 -0.000 0.000 0.225 146 K C 1.939 178.539 176.600 -0.001 0.000 1.056 146 K CA 2.089 58.374 56.287 -0.003 0.000 0.971 146 K CB -1.205 31.293 32.500 -0.003 0.000 0.731 146 K HN 0.379 nan 8.250 nan 0.000 0.450 147 A N 0.663 123.483 122.820 0.001 0.000 2.292 147 A HA 0.096 4.416 4.320 -0.000 0.000 0.209 147 A C 1.122 178.707 177.584 0.003 0.000 1.209 147 A CA 1.224 53.263 52.037 0.003 0.000 0.746 147 A CB -1.110 17.892 19.000 0.005 0.000 0.764 147 A HN 0.513 nan 8.150 nan 0.000 0.492 148 G N -1.216 107.585 108.800 0.001 0.000 2.371 148 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.299 148 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.299 148 G C 0.556 175.459 174.900 0.003 0.000 1.014 148 G CA 0.758 45.859 45.100 0.002 0.000 1.097 148 G HN 0.579 nan 8.290 nan 0.000 0.512 149 T N -0.560 113.997 114.554 0.004 0.000 3.044 149 T HA 0.407 4.757 4.350 -0.000 0.000 0.250 149 T C 1.062 175.766 174.700 0.007 0.000 1.081 149 T CA 1.122 63.226 62.100 0.007 0.000 1.040 149 T CB 0.104 68.978 68.868 0.009 0.000 0.962 149 T HN 1.141 nan 8.240 nan 0.000 0.506 150 I N -2.701 117.871 120.570 0.004 0.000 2.827 150 I HA 0.523 4.693 4.170 -0.000 0.000 0.298 150 I C 0.011 176.128 176.117 -0.000 0.000 1.235 150 I CA -1.175 60.126 61.300 0.003 0.000 1.021 150 I CB 2.439 40.439 38.000 0.001 0.000 1.259 150 I HN -0.358 nan 8.210 nan 0.000 0.427 151 K N 1.285 121.685 120.400 -0.000 0.000 2.166 151 K HA 0.125 4.445 4.320 -0.000 0.000 0.201 151 K C 0.577 177.174 176.600 -0.004 0.000 1.052 151 K CA 1.178 57.464 56.287 -0.002 0.000 0.969 151 K CB 0.181 32.681 32.500 0.000 0.000 0.761 151 K HN 0.864 nan 8.250 nan 0.000 0.459 152 T N -0.646 113.905 114.554 -0.005 0.000 2.912 152 T HA 0.226 4.576 4.350 -0.000 0.000 0.288 152 T C -0.505 174.186 174.700 -0.014 0.000 1.030 152 T CA -1.105 60.989 62.100 -0.009 0.000 1.020 152 T CB 1.607 70.471 68.868 -0.007 0.000 1.056 152 T HN -0.084 nan 8.240 nan 0.000 0.480 153 N N 2.612 121.300 118.700 -0.021 0.000 2.405 153 N HA 0.275 5.014 4.740 -0.000 0.000 0.260 153 N C -1.721 173.771 175.510 -0.032 0.000 1.152 153 N CA -1.993 51.038 53.050 -0.032 0.000 0.948 153 N CB 0.896 39.358 38.487 -0.042 0.000 1.111 153 N HN 0.340 nan 8.380 nan 0.000 0.485 154 P HA -0.001 nan 4.420 nan 0.000 0.221 154 P C -0.052 177.234 177.300 -0.023 0.000 1.150 154 P CA 0.753 63.842 63.100 -0.019 0.000 0.800 154 P CB 0.191 31.884 31.700 -0.012 0.000 0.787 155 I N 0.720 121.268 120.570 -0.036 0.000 2.581 155 I HA -0.041 4.129 4.170 -0.000 0.000 0.285 155 I C 1.405 177.492 176.117 -0.049 0.000 1.129 155 I CA 0.603 61.888 61.300 -0.025 0.000 1.397 155 I CB 0.391 38.362 38.000 -0.048 0.000 1.399 155 I HN 0.007 nan 8.210 nan 0.000 0.537 156 T N 0.772 115.305 114.554 -0.035 0.000 3.145 156 T HA 0.221 4.571 4.350 -0.000 0.000 0.255 156 T C 0.145 174.798 174.700 -0.078 0.000 1.039 156 T CA -0.231 61.838 62.100 -0.052 0.000 0.928 156 T CB -0.024 68.825 68.868 -0.031 0.000 1.029 156 T HN 0.646 nan 8.240 nan 0.000 0.554 157 D N -0.966 119.364 120.400 -0.116 0.000 3.064 157 D HA 0.215 4.855 4.640 -0.000 0.000 0.288 157 D C -1.759 174.389 176.300 -0.253 0.000 1.140 157 D CA -0.638 53.264 54.000 -0.163 0.000 0.725 157 D CB 0.452 41.193 40.800 -0.099 0.000 1.295 157 D HN 0.042 nan 8.370 nan 0.000 0.448 158 F N 0.602 120.450 119.950 -0.169 0.000 2.377 158 F HA 0.647 5.174 4.527 -0.000 0.000 0.328 158 F C 0.440 175.814 175.800 -0.710 0.000 1.094 158 F CA -0.443 57.282 58.000 -0.458 0.000 1.093 158 F CB 0.973 39.861 39.000 -0.187 0.000 1.214 158 F HN 0.148 nan 8.300 nan 0.000 0.518 159 L N 1.882 122.511 121.223 -0.990 0.000 2.388 159 L HA 0.904 5.244 4.340 -0.000 0.000 0.264 159 L C -1.168 175.491 176.870 -0.351 0.000 0.998 159 L CA -0.436 54.050 54.840 -0.590 0.000 0.817 159 L CB 1.814 43.516 42.059 -0.595 0.000 1.338 159 L HN 0.729 nan 8.230 nan 0.000 0.414 160 A N 2.589 125.309 122.820 -0.167 0.000 2.586 160 A HA 1.008 5.328 4.320 -0.000 0.000 0.291 160 A C -1.826 175.735 177.584 -0.039 0.000 1.062 160 A CA -0.015 51.984 52.037 -0.064 0.000 0.666 160 A CB 1.170 20.143 19.000 -0.046 0.000 1.281 160 A HN 1.539 nan 8.150 nan 0.000 0.421 161 A N -0.397 122.421 122.820 -0.003 0.000 2.593 161 A HA 0.956 5.276 4.320 -0.000 0.000 0.290 161 A C -1.434 176.154 177.584 0.007 0.000 1.126 161 A CA -0.269 51.768 52.037 0.001 0.000 0.695 161 A CB 1.362 20.366 19.000 0.006 0.000 1.290 161 A HN 2.301 nan 8.150 nan 0.000 0.414 162 I N -0.132 120.440 120.570 0.003 0.000 2.828 162 I HA 0.493 4.663 4.170 -0.000 0.000 0.295 162 I C -0.167 175.945 176.117 -0.008 0.000 1.459 162 I CA 0.296 61.595 61.300 -0.002 0.000 1.015 162 I CB 2.265 40.260 38.000 -0.008 0.000 1.345 162 I HN 0.975 nan 8.210 nan 0.000 0.449 163 S N 5.416 121.108 115.700 -0.014 0.000 2.646 163 S HA 0.922 5.392 4.470 -0.000 0.000 0.276 163 S C -0.591 173.986 174.600 -0.039 0.000 1.222 163 S CA -0.559 57.625 58.200 -0.027 0.000 1.014 163 S CB 1.872 65.057 63.200 -0.024 0.000 0.991 163 S HN 0.923 nan 8.310 nan 0.000 0.533 164 V N 0.060 119.940 119.914 -0.057 0.000 3.147 164 V HA 0.848 4.968 4.120 -0.000 0.000 0.299 164 V C -0.124 175.914 176.094 -0.093 0.000 1.302 164 V CA 0.421 62.678 62.300 -0.072 0.000 1.015 164 V CB 1.938 33.717 31.823 -0.073 0.000 1.086 164 V HN 1.495 nan 8.190 nan 0.000 0.437 165 G N 3.397 112.140 108.800 -0.095 0.000 2.548 165 G HA2 0.617 4.577 3.960 -0.000 0.000 0.301 165 G HA3 0.617 4.577 3.960 -0.000 0.000 0.301 165 G C -2.058 172.790 174.900 -0.087 0.000 1.349 165 G CA -0.580 44.457 45.100 -0.105 0.000 0.792 165 G HN 0.765 nan 8.290 nan 0.000 0.481 166 I N 0.860 121.384 120.570 -0.078 0.000 2.436 166 I HA 0.312 4.482 4.170 -0.000 0.000 0.289 166 I C -1.330 174.771 176.117 -0.027 0.000 1.010 166 I CA -0.585 60.687 61.300 -0.046 0.000 1.098 166 I CB 2.131 40.108 38.000 -0.038 0.000 1.266 166 I HN 0.451 nan 8.210 nan 0.000 0.434 167 D N 5.441 125.834 120.400 -0.010 0.000 2.280 167 D HA 0.165 4.805 4.640 -0.000 0.000 0.236 167 D C 0.938 177.243 176.300 0.008 0.000 1.082 167 D CA -0.444 53.555 54.000 -0.001 0.000 0.834 167 D CB 1.504 42.310 40.800 0.010 0.000 1.100 167 D HN 0.308 nan 8.370 nan 0.000 0.486 168 K N 2.694 123.098 120.400 0.006 0.000 2.169 168 K HA -0.254 4.066 4.320 -0.000 0.000 0.213 168 K C -0.017 176.592 176.600 0.014 0.000 1.050 168 K CA 1.842 58.135 56.287 0.011 0.000 0.935 168 K CB -0.011 32.494 32.500 0.009 0.000 0.722 168 K HN 0.661 nan 8.250 nan 0.000 0.468 169 E N -0.968 119.243 120.200 0.017 0.000 3.786 169 E HA 0.169 4.519 4.350 -0.000 0.000 0.215 169 E C -0.292 176.322 176.600 0.022 0.000 1.188 169 E CA -0.134 56.277 56.400 0.018 0.000 1.248 169 E CB 0.906 30.616 29.700 0.017 0.000 1.260 169 E HN 0.280 nan 8.360 nan 0.000 0.426 170 Q N -0.072 119.744 119.800 0.027 0.000 1.262 170 Q HA 0.071 4.411 4.340 -0.000 0.000 0.128 170 Q C 0.651 176.683 176.000 0.053 0.000 0.660 170 Q CA 0.494 56.319 55.803 0.037 0.000 0.607 170 Q CB 0.500 29.262 28.738 0.041 0.000 1.076 170 Q HN 0.508 nan 8.270 nan 0.000 0.323 171 G N 1.460 110.283 108.800 0.039 0.000 2.539 171 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.256 171 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.256 171 G C -0.106 174.806 174.900 0.021 0.000 1.233 171 G CA -0.228 44.894 45.100 0.038 0.000 0.936 171 G HN 0.266 nan 8.290 nan 0.000 0.571 172 I N 0.880 121.454 120.570 0.006 0.000 2.775 172 I HA 0.282 4.452 4.170 -0.000 0.000 0.290 172 I C 0.641 176.703 176.117 -0.092 0.000 1.203 172 I CA 0.607 61.867 61.300 -0.066 0.000 1.433 172 I CB 0.040 37.967 38.000 -0.120 0.000 1.354 172 I HN 0.376 nan 8.210 nan 0.000 0.579 173 L N 6.733 127.899 121.223 -0.096 0.000 2.436 173 L HA 0.447 4.787 4.340 -0.000 0.000 0.268 173 L C -0.870 175.946 176.870 -0.090 0.000 0.974 173 L CA -0.792 54.005 54.840 -0.072 0.000 0.826 173 L CB 2.241 44.288 42.059 -0.021 0.000 1.291 173 L HN 0.401 nan 8.230 nan 0.000 0.406 174 L N 3.422 124.593 121.223 -0.088 0.000 2.295 174 L HA 0.483 4.823 4.340 -0.000 0.000 0.285 174 L C -0.198 176.651 176.870 -0.036 0.000 1.035 174 L CA 0.402 55.200 54.840 -0.070 0.000 0.806 174 L CB 1.008 43.021 42.059 -0.076 0.000 1.214 174 L HN 0.640 nan 8.230 nan 0.000 0.426 175 D N 3.526 123.907 120.400 -0.032 0.000 3.187 175 D HA -0.193 4.447 4.640 -0.000 0.000 0.244 175 D C -0.750 175.543 176.300 -0.012 0.000 1.114 175 D CA 0.759 54.748 54.000 -0.019 0.000 0.920 175 D CB -0.602 40.189 40.800 -0.015 0.000 0.970 175 D HN 0.512 nan 8.370 nan 0.000 0.418 176 L N 0.864 122.077 121.223 -0.017 0.000 2.476 176 L HA 0.289 4.629 4.340 -0.000 0.000 0.264 176 L C 1.510 178.381 176.870 0.001 0.000 1.224 176 L CA -0.414 54.417 54.840 -0.014 0.000 0.821 176 L CB 0.179 42.219 42.059 -0.032 0.000 1.101 176 L HN 0.423 nan 8.230 nan 0.000 0.488 177 N N -1.200 117.504 118.700 0.007 0.000 2.815 177 N HA 0.102 4.842 4.740 -0.000 0.000 0.315 177 N C 0.474 176.010 175.510 0.044 0.000 1.320 177 N CA -0.750 52.323 53.050 0.039 0.000 0.846 177 N CB 0.096 38.611 38.487 0.045 0.000 1.344 177 N HN 0.534 nan 8.380 nan 0.000 0.593 178 Y N -0.455 119.836 120.300 -0.014 0.000 2.151 178 Y HA -0.203 4.347 4.550 -0.000 0.000 0.284 178 Y C 2.228 178.112 175.900 -0.026 0.000 1.166 178 Y CA 2.377 60.468 58.100 -0.016 0.000 1.163 178 Y CB -0.121 38.331 38.460 -0.014 0.000 0.974 178 Y HN 0.817 nan 8.280 nan 0.000 0.511 179 E N -0.147 120.027 120.200 -0.043 0.000 2.031 179 E HA -0.242 4.108 4.350 -0.000 0.000 0.193 179 E C 2.051 178.550 176.600 -0.168 0.000 0.994 179 E CA 1.852 58.176 56.400 -0.127 0.000 0.800 179 E CB -0.125 29.521 29.700 -0.090 0.000 0.752 179 E HN 0.674 nan 8.360 nan 0.000 0.447 180 E N 0.421 120.559 120.200 -0.104 0.000 2.031 180 E HA -0.211 4.139 4.350 -0.000 0.000 0.193 180 E C 2.035 178.567 176.600 -0.113 0.000 0.994 180 E CA 1.099 57.452 56.400 -0.079 0.000 0.800 180 E CB -0.228 29.453 29.700 -0.032 0.000 0.752 180 E HN 0.309 nan 8.360 nan 0.000 0.447 181 D N 0.599 120.921 120.400 -0.131 0.000 2.221 181 D HA -0.141 4.498 4.640 -0.000 0.000 0.204 181 D C 2.015 178.195 176.300 -0.199 0.000 0.982 181 D CA 0.856 54.773 54.000 -0.139 0.000 0.857 181 D CB 0.063 40.795 40.800 -0.112 0.000 0.934 181 D HN 0.010 nan 8.370 nan 0.000 0.475 182 S N -0.755 114.755 115.700 -0.318 0.000 2.387 182 S HA -0.087 4.383 4.470 -0.000 0.000 0.226 182 S C 1.834 176.323 174.600 -0.184 0.000 1.026 182 S CA 1.556 59.551 58.200 -0.342 0.000 0.972 182 S CB -0.065 62.798 63.200 -0.561 0.000 0.814 182 S HN 0.379 nan 8.310 nan 0.000 0.477 183 S N 0.182 115.797 115.700 -0.141 0.000 2.539 183 S HA 0.612 5.082 4.470 -0.000 0.000 0.221 183 S C 0.514 175.079 174.600 -0.059 0.000 0.987 183 S CA 0.061 58.211 58.200 -0.084 0.000 0.929 183 S CB 0.149 63.310 63.200 -0.066 0.000 0.832 183 S HN 0.552 nan 8.310 nan 0.000 0.492 184 A N 1.818 124.598 122.820 -0.067 0.000 2.425 184 A HA 0.382 4.702 4.320 -0.000 0.000 0.242 184 A C 1.046 178.606 177.584 -0.041 0.000 1.077 184 A CA -0.290 51.717 52.037 -0.051 0.000 0.781 184 A CB 0.249 19.212 19.000 -0.061 0.000 1.020 184 A HN 0.484 nan 8.150 nan 0.000 0.494 185 E N 0.220 120.403 120.200 -0.028 0.000 2.190 185 E HA 0.058 4.408 4.350 -0.000 0.000 0.191 185 E C -0.528 176.064 176.600 -0.014 0.000 0.978 185 E CA 0.756 57.150 56.400 -0.011 0.000 0.839 185 E CB 0.208 29.912 29.700 0.007 0.000 0.787 185 E HN 0.373 nan 8.360 nan 0.000 0.473 186 V N 2.635 122.520 119.914 -0.048 0.000 2.380 186 V HA 0.152 4.272 4.120 -0.000 0.000 0.286 186 V C -0.462 175.548 176.094 -0.140 0.000 1.015 186 V CA -0.863 61.374 62.300 -0.105 0.000 0.834 186 V CB 1.578 33.294 31.823 -0.177 0.000 1.009 186 V HN 0.029 nan 8.190 nan 0.000 0.428 187 D N 4.229 124.559 120.400 -0.117 0.000 2.313 187 D HA 0.622 5.262 4.640 -0.000 0.000 0.247 187 D C -0.467 175.747 176.300 -0.143 0.000 1.094 187 D CA -0.227 53.709 54.000 -0.105 0.000 0.925 187 D CB 1.702 42.461 40.800 -0.070 0.000 1.188 187 D HN 0.528 nan 8.370 nan 0.000 0.430 188 M N 2.756 122.284 119.600 -0.120 0.000 2.396 188 M HA 0.135 4.615 4.480 -0.000 0.000 0.222 188 M C -2.018 174.235 176.300 -0.078 0.000 0.972 188 M CA -0.606 54.618 55.300 -0.127 0.000 0.887 188 M CB 0.899 33.378 32.600 -0.203 0.000 2.378 188 M HN 0.158 nan 8.290 nan 0.000 0.446 189 N N 3.343 122.011 118.700 -0.053 0.000 2.479 189 N HA 0.594 5.334 4.740 -0.000 0.000 0.285 189 N C -1.246 174.261 175.510 -0.006 0.000 1.075 189 N CA -0.267 52.767 53.050 -0.027 0.000 0.967 189 N CB 2.229 40.701 38.487 -0.024 0.000 1.137 189 N HN 0.392 nan 8.380 nan 0.000 0.472 190 V N 3.196 123.122 119.914 0.019 0.000 2.577 190 V HA 0.503 4.623 4.120 -0.000 0.000 0.303 190 V C -0.106 176.028 176.094 0.066 0.000 1.042 190 V CA -0.693 61.653 62.300 0.076 0.000 0.872 190 V CB 1.741 33.634 31.823 0.116 0.000 0.998 190 V HN 0.479 nan 8.190 nan 0.000 0.423 191 I N 5.645 126.269 120.570 0.091 0.000 2.410 191 I HA 0.581 4.750 4.170 -0.000 0.000 0.286 191 I C -0.265 175.868 176.117 0.025 0.000 1.009 191 I CA -0.152 61.170 61.300 0.036 0.000 1.111 191 I CB 1.618 39.630 38.000 0.021 0.000 1.262 191 I HN 0.483 nan 8.210 nan 0.000 0.443 192 M N 3.803 123.365 119.600 -0.064 0.000 2.775 192 M HA 0.568 5.048 4.480 -0.000 0.000 0.296 192 M C -0.024 176.188 176.300 -0.147 0.000 1.248 192 M CA -0.699 54.508 55.300 -0.154 0.000 0.800 192 M CB 2.660 35.080 32.600 -0.299 0.000 1.765 192 M HN 0.588 nan 8.290 nan 0.000 0.472 193 T N -2.427 112.032 114.554 -0.158 0.000 2.938 193 T HA 0.525 4.875 4.350 -0.000 0.000 0.285 193 T C 0.960 175.603 174.700 -0.094 0.000 1.028 193 T CA -0.313 61.711 62.100 -0.126 0.000 1.005 193 T CB 1.285 70.092 68.868 -0.101 0.000 1.157 193 T HN 0.776 nan 8.240 nan 0.000 0.550 194 G N 0.575 109.362 108.800 -0.022 0.000 2.422 194 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.218 194 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.218 194 G C 1.492 176.386 174.900 -0.011 0.000 1.146 194 G CA 0.869 45.988 45.100 0.032 0.000 0.769 194 G HN 1.039 nan 8.290 nan 0.000 0.547 195 S N 0.184 115.869 115.700 -0.025 0.000 2.803 195 S HA 0.333 4.803 4.470 -0.000 0.000 0.226 195 S C 1.717 176.273 174.600 -0.074 0.000 0.962 195 S CA 0.762 58.940 58.200 -0.036 0.000 0.968 195 S CB -0.569 62.613 63.200 -0.031 0.000 0.786 195 S HN 1.502 nan 8.310 nan 0.000 0.527 196 G N 1.425 110.157 108.800 -0.113 0.000 2.225 196 G HA2 -0.287 3.672 3.960 -0.000 0.000 0.267 196 G HA3 -0.287 3.672 3.960 -0.000 0.000 0.267 196 G C 0.036 174.778 174.900 -0.262 0.000 1.024 196 G CA 0.198 45.188 45.100 -0.182 0.000 0.784 196 G HN 0.646 nan 8.290 nan 0.000 0.507 197 R N -1.436 118.922 120.500 -0.237 0.000 2.828 197 R HA 0.694 5.034 4.340 -0.000 0.000 0.264 197 R C -0.437 175.683 176.300 -0.300 0.000 1.022 197 R CA -0.903 55.068 56.100 -0.215 0.000 1.021 197 R CB 0.981 31.241 30.300 -0.067 0.000 1.163 197 R HN 0.079 nan 8.270 nan 0.000 0.494 198 F N 0.062 120.000 119.950 -0.020 0.000 2.394 198 F HA 0.160 4.687 4.527 -0.000 0.000 0.340 198 F C 1.274 177.059 175.800 -0.026 0.000 1.105 198 F CA -0.412 57.574 58.000 -0.023 0.000 1.124 198 F CB 1.335 40.325 39.000 -0.017 0.000 1.145 198 F HN 0.180 nan 8.300 nan 0.000 0.505 199 V N 0.612 120.615 119.914 0.148 0.000 3.048 199 V HA 0.120 4.240 4.120 -0.000 0.000 0.241 199 V C -0.114 176.024 176.094 0.074 0.000 1.129 199 V CA 0.501 62.843 62.300 0.069 0.000 1.128 199 V CB 0.407 32.238 31.823 0.013 0.000 0.849 199 V HN 0.781 nan 8.190 nan 0.000 0.475 200 E N -0.550 119.710 120.200 0.100 0.000 2.375 200 E HA 0.538 4.888 4.350 -0.000 0.000 0.280 200 E C -2.166 174.473 176.600 0.066 0.000 0.972 200 E CA -0.572 55.864 56.400 0.059 0.000 0.782 200 E CB 2.226 31.941 29.700 0.025 0.000 1.229 200 E HN 0.057 nan 8.360 nan 0.000 0.439 201 L N 3.308 124.533 121.223 0.005 0.000 2.406 201 L HA 0.443 4.783 4.340 -0.000 0.000 0.272 201 L C -1.635 175.216 176.870 -0.032 0.000 0.980 201 L CA -0.070 54.749 54.840 -0.035 0.000 0.831 201 L CB 1.769 43.739 42.059 -0.149 0.000 1.253 201 L HN 0.610 nan 8.230 nan 0.000 0.406 202 Q N 3.768 123.551 119.800 -0.028 0.000 2.337 202 Q HA 0.702 5.042 4.340 -0.000 0.000 0.264 202 Q C -1.248 174.729 176.000 -0.038 0.000 1.007 202 Q CA -0.581 55.209 55.803 -0.022 0.000 0.727 202 Q CB 1.699 30.425 28.738 -0.019 0.000 1.256 202 Q HN 0.844 nan 8.270 nan 0.000 0.467 203 G N 1.341 110.127 108.800 -0.024 0.000 2.590 203 G HA2 0.570 4.530 3.960 -0.000 0.000 0.310 203 G HA3 0.570 4.530 3.960 -0.000 0.000 0.310 203 G C -1.343 173.569 174.900 0.020 0.000 1.347 203 G CA -0.414 44.640 45.100 -0.077 0.000 0.963 203 G HN 0.353 nan 8.290 nan 0.000 0.494 204 T N 0.103 114.642 114.554 -0.025 0.000 2.991 204 T HA 0.609 4.959 4.350 -0.000 0.000 0.303 204 T C 0.140 174.881 174.700 0.068 0.000 1.015 204 T CA -0.070 62.074 62.100 0.074 0.000 1.007 204 T CB 1.205 70.096 68.868 0.038 0.000 1.034 204 T HN 0.915 nan 8.240 nan 0.000 0.446 205 G N 3.215 112.137 108.800 0.203 0.000 2.571 205 G HA2 0.326 4.286 3.960 -0.000 0.000 0.327 205 G HA3 0.326 4.286 3.960 -0.000 0.000 0.327 205 G C 0.563 175.518 174.900 0.091 0.000 1.008 205 G CA -0.362 44.840 45.100 0.170 0.000 1.136 205 G HN 0.903 nan 8.290 nan 0.000 0.444 206 E N 1.859 122.086 120.200 0.044 0.000 2.015 206 E HA -0.122 4.228 4.350 -0.000 0.000 0.191 206 E C 1.710 178.324 176.600 0.024 0.000 0.991 206 E CA 0.895 57.311 56.400 0.026 0.000 0.802 206 E CB 0.163 29.867 29.700 0.006 0.000 0.759 206 E HN 0.441 nan 8.360 nan 0.000 0.447 207 E N 0.916 121.128 120.200 0.019 0.000 1.998 207 E HA -0.078 4.272 4.350 -0.000 0.000 0.195 207 E C 1.216 177.832 176.600 0.026 0.000 0.994 207 E CA 1.092 57.502 56.400 0.016 0.000 0.835 207 E CB -0.631 29.075 29.700 0.010 0.000 0.786 207 E HN 0.320 nan 8.360 nan 0.000 0.467 208 A N 0.476 123.319 122.820 0.038 0.000 3.516 208 A HA 0.488 4.808 4.320 -0.000 0.000 0.164 208 A C 0.419 178.049 177.584 0.075 0.000 1.887 208 A CA 0.510 52.574 52.037 0.046 0.000 0.978 208 A CB 0.138 19.165 19.000 0.045 0.000 1.863 208 A HN 0.357 nan 8.150 nan 0.000 0.697 209 T N -2.634 111.972 114.554 0.087 0.000 2.883 209 T HA 0.655 5.005 4.350 -0.000 0.000 0.301 209 T C -0.670 174.131 174.700 0.168 0.000 1.158 209 T CA -0.522 61.638 62.100 0.100 0.000 1.007 209 T CB 1.136 69.984 68.868 -0.032 0.000 1.186 209 T HN 1.119 nan 8.240 nan 0.000 0.499 210 F N -0.089 119.851 119.950 -0.017 0.000 2.557 210 F HA 0.904 5.431 4.527 -0.000 0.000 0.336 210 F C 0.230 176.020 175.800 -0.018 0.000 1.058 210 F CA -1.291 56.699 58.000 -0.017 0.000 0.988 210 F CB 0.975 39.963 39.000 -0.020 0.000 1.275 210 F HN 0.878 nan 8.300 nan 0.000 0.488 211 S N 0.341 116.104 115.700 0.105 0.000 2.739 211 S HA 0.498 4.968 4.470 -0.000 0.000 0.306 211 S C 0.809 175.445 174.600 0.060 0.000 1.115 211 S CA -0.941 57.261 58.200 0.003 0.000 0.985 211 S CB 1.755 64.965 63.200 0.017 0.000 1.133 211 S HN 0.681 nan 8.310 nan 0.000 0.541 212 R N 0.596 121.103 120.500 0.011 0.000 2.127 212 R HA -0.066 4.274 4.340 -0.000 0.000 0.238 212 R C 1.980 178.311 176.300 0.052 0.000 1.134 212 R CA 1.614 57.731 56.100 0.029 0.000 0.975 212 R CB -0.710 29.591 30.300 0.001 0.000 0.865 212 R HN 0.845 nan 8.270 nan 0.000 0.447 213 E N 0.341 120.569 120.200 0.046 0.000 2.028 213 E HA -0.146 4.204 4.350 -0.000 0.000 0.190 213 E C 1.338 177.973 176.600 0.059 0.000 0.984 213 E CA 1.081 57.507 56.400 0.044 0.000 0.800 213 E CB 0.140 29.860 29.700 0.033 0.000 0.758 213 E HN 0.200 nan 8.360 nan 0.000 0.448 214 D N 0.764 121.216 120.400 0.087 0.000 2.103 214 D HA -0.209 4.431 4.640 -0.000 0.000 0.190 214 D C 2.038 178.382 176.300 0.075 0.000 0.997 214 D CA 0.768 54.822 54.000 0.089 0.000 0.833 214 D CB -0.545 40.349 40.800 0.156 0.000 0.961 214 D HN 0.110 nan 8.370 nan 0.000 0.447 215 L N 1.720 123.038 121.223 0.157 0.000 1.978 215 L HA -0.223 4.117 4.340 -0.000 0.000 0.218 215 L C 1.605 178.498 176.870 0.038 0.000 1.075 215 L CA 1.845 56.753 54.840 0.113 0.000 0.767 215 L CB -0.840 41.346 42.059 0.212 0.000 0.890 215 L HN 0.004 nan 8.230 nan 0.000 0.434 216 N N -0.236 118.491 118.700 0.046 0.000 2.348 216 N HA -0.139 4.601 4.740 -0.000 0.000 0.185 216 N C 1.643 177.168 175.510 0.024 0.000 1.019 216 N CA 1.259 54.329 53.050 0.033 0.000 0.880 216 N CB -0.381 38.125 38.487 0.033 0.000 0.965 216 N HN 0.638 nan 8.380 nan 0.000 0.437 217 G N 1.556 110.366 108.800 0.016 0.000 2.404 217 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.214 217 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.214 217 G C 1.734 176.621 174.900 -0.022 0.000 1.189 217 G CA 0.152 45.251 45.100 -0.001 0.000 0.789 217 G HN 0.154 nan 8.290 nan 0.000 0.533 218 L N 0.106 121.305 121.223 -0.040 0.000 1.989 218 L HA -0.079 4.261 4.340 -0.000 0.000 0.211 218 L C 2.967 179.823 176.870 -0.024 0.000 1.071 218 L CA 0.792 55.594 54.840 -0.063 0.000 0.749 218 L CB -0.650 41.341 42.059 -0.113 0.000 0.890 218 L HN 0.160 nan 8.230 nan 0.000 0.431 219 L N -0.172 121.055 121.223 0.007 0.000 2.043 219 L HA -0.204 4.136 4.340 -0.000 0.000 0.212 219 L C 2.660 179.587 176.870 0.095 0.000 1.075 219 L CA 1.551 56.443 54.840 0.087 0.000 0.752 219 L CB -1.148 40.971 42.059 0.099 0.000 0.891 219 L HN 0.376 nan 8.230 nan 0.000 0.432 220 G N -0.391 108.439 108.800 0.050 0.000 2.408 220 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.217 220 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.217 220 G C 1.548 176.449 174.900 0.002 0.000 1.150 220 G CA 0.526 45.645 45.100 0.032 0.000 0.776 220 G HN 0.188 nan 8.290 nan 0.000 0.542 221 L N 1.235 122.444 121.223 -0.023 0.000 2.044 221 L HA 0.252 4.592 4.340 -0.000 0.000 0.205 221 L C 3.118 179.965 176.870 -0.038 0.000 1.075 221 L CA 1.988 56.794 54.840 -0.056 0.000 0.747 221 L CB -0.783 41.210 42.059 -0.109 0.000 0.903 221 L HN 0.225 nan 8.230 nan 0.000 0.435 222 A N -0.645 122.163 122.820 -0.019 0.000 1.865 222 A HA -0.323 3.996 4.320 -0.000 0.000 0.217 222 A C 2.301 179.878 177.584 -0.011 0.000 1.191 222 A CA 2.026 54.060 52.037 -0.006 0.000 0.623 222 A CB -0.912 18.106 19.000 0.031 0.000 0.826 222 A HN 0.603 nan 8.150 nan 0.000 0.444 223 E N -0.259 119.939 120.200 -0.003 0.000 2.097 223 E HA -0.279 4.070 4.350 -0.000 0.000 0.196 223 E C 2.141 178.711 176.600 -0.050 0.000 1.000 223 E CA 1.739 58.109 56.400 -0.050 0.000 0.804 223 E CB -0.120 29.553 29.700 -0.045 0.000 0.740 223 E HN 0.527 nan 8.360 nan 0.000 0.454 224 K N -0.009 120.372 120.400 -0.032 0.000 2.026 224 K HA -0.136 4.184 4.320 -0.000 0.000 0.208 224 K C 2.136 178.718 176.600 -0.031 0.000 1.048 224 K CA 1.612 57.881 56.287 -0.029 0.000 0.929 224 K CB -0.607 31.881 32.500 -0.021 0.000 0.713 224 K HN 0.265 nan 8.250 nan 0.000 0.439 225 G N 1.674 110.456 108.800 -0.030 0.000 2.418 225 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.217 225 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.217 225 G C 1.718 176.600 174.900 -0.029 0.000 1.158 225 G CA 0.848 45.932 45.100 -0.027 0.000 0.771 225 G HN 0.311 nan 8.290 nan 0.000 0.545 226 I N 0.158 120.705 120.570 -0.038 0.000 2.286 226 I HA -0.186 3.984 4.170 -0.000 0.000 0.248 226 I C 2.978 179.061 176.117 -0.058 0.000 1.115 226 I CA 0.888 62.160 61.300 -0.047 0.000 1.392 226 I CB -0.166 37.793 38.000 -0.068 0.000 1.065 226 I HN 0.128 nan 8.210 nan 0.000 0.418 227 Q N 0.518 120.282 119.800 -0.061 0.000 2.124 227 Q HA -0.237 4.103 4.340 -0.000 0.000 0.202 227 Q C 2.012 177.978 176.000 -0.055 0.000 0.977 227 Q CA 1.482 57.247 55.803 -0.064 0.000 0.850 227 Q CB -0.287 28.417 28.738 -0.056 0.000 0.901 227 Q HN 0.538 nan 8.270 nan 0.000 0.429 228 E N 0.027 120.204 120.200 -0.039 0.000 2.110 228 E HA -0.142 4.208 4.350 -0.000 0.000 0.193 228 E C 2.065 178.653 176.600 -0.019 0.000 0.988 228 E CA 0.615 56.998 56.400 -0.027 0.000 0.804 228 E CB 0.021 29.710 29.700 -0.019 0.000 0.745 228 E HN 0.261 nan 8.360 nan 0.000 0.458 229 L N 0.486 121.701 121.223 -0.013 0.000 2.027 229 L HA -0.165 4.175 4.340 -0.000 0.000 0.206 229 L C 2.421 179.288 176.870 -0.005 0.000 1.074 229 L CA 0.875 55.730 54.840 0.024 0.000 0.745 229 L CB -0.273 41.807 42.059 0.035 0.000 0.898 229 L HN 0.255 nan 8.230 nan 0.000 0.433 230 I N -0.355 120.166 120.570 -0.083 0.000 2.454 230 I HA -0.272 3.898 4.170 -0.000 0.000 0.254 230 I C 1.911 177.862 176.117 -0.277 0.000 1.156 230 I CA 0.817 61.991 61.300 -0.210 0.000 1.433 230 I CB -0.426 37.443 38.000 -0.218 0.000 1.082 230 I HN 0.300 nan 8.210 nan 0.000 0.432 231 D N 1.494 121.803 120.400 -0.152 0.000 2.075 231 D HA -0.146 4.494 4.640 -0.000 0.000 0.196 231 D C 2.125 178.367 176.300 -0.097 0.000 0.985 231 D CA 1.255 55.177 54.000 -0.130 0.000 0.834 231 D CB -0.237 40.524 40.800 -0.066 0.000 0.987 231 D HN 0.222 nan 8.370 nan 0.000 0.452 232 K N 0.439 120.834 120.400 -0.009 0.000 2.173 232 K HA -0.225 4.095 4.320 -0.000 0.000 0.207 232 K C 2.167 178.805 176.600 0.063 0.000 1.046 232 K CA 1.092 57.433 56.287 0.091 0.000 0.929 232 K CB -0.120 32.505 32.500 0.207 0.000 0.720 232 K HN 0.190 nan 8.250 nan 0.000 0.453 233 Q N 0.995 120.762 119.800 -0.056 0.000 2.079 233 Q HA -0.140 4.200 4.340 -0.000 0.000 0.200 233 Q C 1.699 177.542 176.000 -0.261 0.000 0.974 233 Q CA 1.461 57.133 55.803 -0.218 0.000 0.840 233 Q CB 0.217 28.819 28.738 -0.227 0.000 0.898 233 Q HN 0.214 nan 8.270 nan 0.000 0.430 234 K N 0.246 120.432 120.400 -0.357 0.000 2.025 234 K HA -0.190 4.130 4.320 -0.000 0.000 0.207 234 K C 2.066 178.623 176.600 -0.072 0.000 1.049 234 K CA 1.639 57.762 56.287 -0.273 0.000 0.933 234 K CB -0.084 32.237 32.500 -0.297 0.000 0.714 234 K HN 0.397 nan 8.250 nan 0.000 0.438 235 E N 0.924 121.091 120.200 -0.055 0.000 2.017 235 E HA -0.179 4.171 4.350 -0.000 0.000 0.193 235 E C 2.068 178.668 176.600 0.000 0.000 0.997 235 E CA 1.465 57.859 56.400 -0.009 0.000 0.804 235 E CB -0.654 29.049 29.700 0.005 0.000 0.757 235 E HN -0.044 nan 8.360 nan 0.000 0.448 236 V N 1.573 121.485 119.914 -0.004 0.000 2.231 236 V HA -0.295 3.825 4.120 -0.000 0.000 0.248 236 V C 2.572 178.648 176.094 -0.030 0.000 1.054 236 V CA 2.028 64.323 62.300 -0.008 0.000 1.015 236 V CB -0.700 31.102 31.823 -0.037 0.000 0.638 236 V HN 0.239 nan 8.190 nan 0.000 0.444 237 L N 0.522 121.715 121.223 -0.050 0.000 2.013 237 L HA -0.017 4.323 4.340 -0.000 0.000 0.212 237 L C 1.946 178.825 176.870 0.016 0.000 1.073 237 L CA 2.371 57.202 54.840 -0.015 0.000 0.753 237 L CB -1.372 40.725 42.059 0.063 0.000 0.890 237 L HN 0.506 nan 8.230 nan 0.000 0.432 238 G N -0.784 108.036 108.800 0.034 0.000 2.987 238 G HA2 -0.513 3.447 3.960 -0.000 0.000 0.363 238 G HA3 -0.513 3.447 3.960 -0.000 0.000 0.363 238 G C 1.000 175.923 174.900 0.038 0.000 1.224 238 G CA 0.966 46.088 45.100 0.037 0.000 1.042 238 G HN 0.460 nan 8.290 nan 0.000 0.644 239 D N 0.228 120.641 120.400 0.021 0.000 2.277 239 D HA 0.165 4.805 4.640 -0.000 0.000 0.209 239 D C 2.617 178.920 176.300 0.005 0.000 0.970 239 D CA 1.066 55.075 54.000 0.015 0.000 0.874 239 D CB -0.701 40.105 40.800 0.011 0.000 0.982 239 D HN 0.356 nan 8.370 nan 0.000 0.504 240 S N 0.228 115.927 115.700 -0.002 0.000 2.448 240 S HA -0.166 4.304 4.470 -0.000 0.000 0.247 240 S C 0.722 175.306 174.600 -0.027 0.000 1.033 240 S CA 0.777 58.967 58.200 -0.017 0.000 1.003 240 S CB -0.101 63.082 63.200 -0.029 0.000 0.786 240 S HN 0.192 nan 8.310 nan 0.000 0.495 241 L N 1.432 122.643 121.223 -0.020 0.000 2.464 241 L HA 0.484 4.824 4.340 -0.000 0.000 0.266 241 L C -2.382 174.480 176.870 -0.014 0.000 0.965 241 L CA -1.845 52.975 54.840 -0.033 0.000 0.833 241 L CB 1.489 43.508 42.059 -0.066 0.000 1.296 241 L HN -0.195 nan 8.230 nan 0.000 0.405 242 P HA 0.000 nan 4.420 nan 0.000 0.216 242 P CA 0.000 63.094 63.100 -0.010 0.000 0.800 242 P CB 0.000 31.692 31.700 -0.013 0.000 0.726