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 1vdm_1_C DATA FIRST_RESID 1 DATA SEQUENCE MDKVYLTWWQ VDRAIFALAE KLREYKPDVI IGVARGGLIP AVRLSHILGD DATA SEQUENCE IPLKVIDVKF XXXXXXXXXK PVITIPIHGD LKDKRVVIVD DVSDTGKTLE DATA SEQUENCE VVIEEVKKLG AKEIKIACLA MKPWTSVVPD YYVFRTEKWI VFPWEEFPVI DATA SEQUENCE EK 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 0.000 176.323 176.300 0.038 0.000 1.140 1 M CA 0.000 55.316 55.300 0.027 0.000 0.988 1 M CB 0.000 32.610 32.600 0.017 0.000 1.302 2 D N 0.089 120.508 120.400 0.031 0.000 2.336 2 D HA 0.153 4.793 4.640 -0.000 0.000 0.228 2 D C -0.180 176.134 176.300 0.023 0.000 1.120 2 D CA 0.139 54.154 54.000 0.025 0.000 0.839 2 D CB 0.453 41.264 40.800 0.019 0.000 0.932 2 D HN 0.320 nan 8.370 nan 0.000 0.509 3 K N -0.345 120.065 120.400 0.017 0.000 2.238 3 K HA 0.590 4.910 4.320 -0.000 0.000 0.239 3 K C -1.040 175.479 176.600 -0.136 0.000 0.987 3 K CA -1.219 55.013 56.287 -0.092 0.000 0.857 3 K CB 2.821 35.162 32.500 -0.265 0.000 1.154 3 K HN -0.184 nan 8.250 nan 0.000 0.439 4 V N 2.817 122.561 119.914 -0.284 0.000 2.347 4 V HA 0.198 4.318 4.120 -0.000 0.000 0.280 4 V C -1.291 174.547 176.094 -0.427 0.000 1.021 4 V CA -0.675 61.465 62.300 -0.267 0.000 0.847 4 V CB 0.210 31.847 31.823 -0.311 0.000 0.990 4 V HN 0.559 nan 8.190 nan 0.000 0.444 5 Y N 5.150 125.293 120.300 -0.263 0.000 2.594 5 Y HA 0.428 4.978 4.550 -0.000 0.000 0.342 5 Y C 0.470 176.194 175.900 -0.294 0.000 1.010 5 Y CA -0.619 57.327 58.100 -0.256 0.000 1.270 5 Y CB 0.526 38.891 38.460 -0.159 0.000 1.125 5 Y HN 0.430 nan 8.280 nan 0.000 0.513 6 L N 3.581 124.595 121.223 -0.348 0.000 2.453 6 L HA 0.144 4.484 4.340 -0.000 0.000 0.272 6 L C 0.926 177.656 176.870 -0.232 0.000 1.182 6 L CA -0.053 54.558 54.840 -0.381 0.000 0.858 6 L CB 0.700 42.412 42.059 -0.579 0.000 1.120 6 L HN 0.615 nan 8.230 nan 0.000 0.474 7 T N -2.041 112.443 114.554 -0.116 0.000 2.912 7 T HA 0.160 4.510 4.350 -0.000 0.000 0.280 7 T C 0.747 175.475 174.700 0.048 0.000 0.989 7 T CA -0.575 61.526 62.100 0.001 0.000 0.995 7 T CB 0.850 69.807 68.868 0.149 0.000 1.077 7 T HN 0.560 nan 8.240 nan 0.000 0.531 8 W N -0.567 120.867 121.300 0.224 0.000 2.402 8 W HA 0.108 4.767 4.660 -0.000 0.000 0.286 8 W C 2.165 178.922 176.519 0.396 0.000 1.221 8 W CA -0.236 57.281 57.345 0.287 0.000 1.257 8 W CB -0.037 29.575 29.460 0.253 0.000 1.120 8 W HN 0.787 nan 8.180 nan 0.000 0.551 9 W N 0.601 122.100 121.300 0.332 0.000 2.467 9 W HA -0.163 4.497 4.660 -0.000 0.000 0.275 9 W C 1.837 178.501 176.519 0.242 0.000 1.239 9 W CA 0.895 58.395 57.345 0.259 0.000 1.266 9 W CB -0.034 29.536 29.460 0.184 0.000 1.112 9 W HN -0.032 nan 8.180 nan 0.000 0.576 10 Q N -0.182 119.721 119.800 0.172 0.000 2.083 10 Q HA -0.183 4.157 4.340 -0.000 0.000 0.198 10 Q C 2.115 178.243 176.000 0.213 0.000 0.969 10 Q CA 1.730 57.586 55.803 0.088 0.000 0.838 10 Q CB -0.342 28.412 28.738 0.027 0.000 0.900 10 Q HN 0.113 nan 8.270 nan 0.000 0.436 11 V N 1.270 121.333 119.914 0.247 0.000 2.343 11 V HA -0.244 3.876 4.120 -0.000 0.000 0.247 11 V C 1.691 177.972 176.094 0.313 0.000 1.051 11 V CA 1.828 64.322 62.300 0.323 0.000 1.036 11 V CB -0.424 31.599 31.823 0.334 0.000 0.654 11 V HN 0.331 nan 8.190 nan 0.000 0.451 12 D N -0.181 120.443 120.400 0.372 0.000 2.144 12 D HA -0.118 4.522 4.640 -0.000 0.000 0.200 12 D C 2.476 178.956 176.300 0.301 0.000 0.978 12 D CA 1.144 55.385 54.000 0.401 0.000 0.833 12 D CB -0.096 41.121 40.800 0.695 0.000 0.961 12 D HN 0.346 nan 8.370 nan 0.000 0.470 13 R N 0.168 120.650 120.500 -0.030 0.000 2.115 13 R HA 0.060 4.400 4.340 -0.000 0.000 0.226 13 R C 2.224 178.525 176.300 0.000 0.000 1.100 13 R CA 0.870 56.889 56.100 -0.134 0.000 0.980 13 R CB -0.057 29.925 30.300 -0.531 0.000 0.875 13 R HN 0.049 nan 8.270 nan 0.000 0.445 14 A N 1.408 124.242 122.820 0.024 0.000 1.877 14 A HA -0.158 4.162 4.320 -0.000 0.000 0.216 14 A C 2.104 179.688 177.584 0.000 0.000 1.186 14 A CA 1.224 53.243 52.037 -0.030 0.000 0.620 14 A CB -0.487 18.555 19.000 0.071 0.000 0.822 14 A HN 0.161 nan 8.150 nan 0.000 0.443 15 I N -1.799 118.794 120.570 0.037 0.000 2.163 15 I HA -0.274 3.896 4.170 -0.000 0.000 0.243 15 I C 2.312 178.369 176.117 -0.100 0.000 1.085 15 I CA 1.560 62.830 61.300 -0.050 0.000 1.347 15 I CB -0.470 37.469 38.000 -0.102 0.000 1.044 15 I HN 0.299 nan 8.210 nan 0.000 0.408 16 F N 0.978 120.932 119.950 0.005 0.000 2.161 16 F HA -0.245 4.282 4.527 -0.000 0.000 0.300 16 F C 2.586 178.364 175.800 -0.036 0.000 1.089 16 F CA 1.498 59.497 58.000 -0.003 0.000 1.282 16 F CB -0.823 38.181 39.000 0.007 0.000 1.010 16 F HN 0.024 nan 8.300 nan 0.000 0.485 17 A N 0.187 123.071 122.820 0.107 0.000 1.877 17 A HA -0.136 4.184 4.320 -0.000 0.000 0.216 17 A C 2.259 179.825 177.584 -0.030 0.000 1.186 17 A CA 1.486 53.531 52.037 0.013 0.000 0.620 17 A CB -1.106 17.861 19.000 -0.055 0.000 0.822 17 A HN 0.364 nan 8.150 nan 0.000 0.443 18 L N -0.683 120.507 121.223 -0.056 0.000 2.042 18 L HA -0.232 4.108 4.340 -0.000 0.000 0.210 18 L C 3.119 179.903 176.870 -0.143 0.000 1.076 18 L CA 1.132 55.908 54.840 -0.107 0.000 0.749 18 L CB -0.659 41.349 42.059 -0.086 0.000 0.893 18 L HN 0.452 nan 8.230 nan 0.000 0.432 19 A N -0.054 122.712 122.820 -0.089 0.000 1.908 19 A HA -0.277 4.043 4.320 -0.000 0.000 0.218 19 A C 2.207 179.760 177.584 -0.051 0.000 1.181 19 A CA 2.073 54.065 52.037 -0.075 0.000 0.627 19 A CB -0.501 18.468 19.000 -0.053 0.000 0.818 19 A HN 0.391 nan 8.150 nan 0.000 0.445 20 E N -0.233 119.957 120.200 -0.016 0.000 2.150 20 E HA -0.142 4.208 4.350 -0.000 0.000 0.193 20 E C 1.861 178.440 176.600 -0.035 0.000 0.985 20 E CA 1.519 57.917 56.400 -0.003 0.000 0.814 20 E CB -0.132 29.580 29.700 0.021 0.000 0.752 20 E HN 0.408 nan 8.360 nan 0.000 0.466 21 K N -0.322 120.026 120.400 -0.087 0.000 2.116 21 K HA 0.130 4.450 4.320 -0.000 0.000 0.203 21 K C 1.910 178.372 176.600 -0.230 0.000 1.052 21 K CA 0.661 56.878 56.287 -0.116 0.000 0.952 21 K CB -0.193 32.232 32.500 -0.125 0.000 0.729 21 K HN 0.174 nan 8.250 nan 0.000 0.446 22 L N 0.164 121.198 121.223 -0.316 0.000 2.376 22 L HA -0.064 4.276 4.340 -0.000 0.000 0.219 22 L C 1.998 178.850 176.870 -0.031 0.000 1.133 22 L CA 0.760 55.457 54.840 -0.238 0.000 0.816 22 L CB -0.176 41.756 42.059 -0.211 0.000 0.933 22 L HN 0.122 nan 8.230 nan 0.000 0.449 23 R N 0.132 120.615 120.500 -0.029 0.000 2.189 23 R HA -0.126 4.214 4.340 -0.000 0.000 0.223 23 R C 1.799 178.117 176.300 0.029 0.000 1.092 23 R CA 0.905 57.007 56.100 0.002 0.000 0.989 23 R CB -0.066 30.236 30.300 0.003 0.000 0.876 23 R HN 0.515 nan 8.270 nan 0.000 0.457 24 E N -0.613 119.620 120.200 0.055 0.000 2.216 24 E HA -0.174 4.176 4.350 -0.000 0.000 0.192 24 E C 1.239 177.931 176.600 0.152 0.000 0.988 24 E CA 0.690 57.143 56.400 0.088 0.000 0.834 24 E CB 0.001 29.760 29.700 0.098 0.000 0.772 24 E HN 0.305 nan 8.360 nan 0.000 0.479 25 Y N 1.620 121.930 120.300 0.015 0.000 2.269 25 Y HA 0.030 4.580 4.550 -0.000 0.000 0.294 25 Y C -0.082 175.826 175.900 0.013 0.000 1.120 25 Y CA 0.832 58.954 58.100 0.036 0.000 1.159 25 Y CB 0.439 38.932 38.460 0.055 0.000 1.024 25 Y HN -0.272 nan 8.280 nan 0.000 0.532 26 K N 0.371 120.720 120.400 -0.085 0.000 3.851 26 K HA -0.133 4.187 4.320 -0.000 0.000 0.284 26 K C -2.801 173.583 176.600 -0.359 0.000 1.048 26 K CA 0.314 56.491 56.287 -0.183 0.000 0.862 26 K CB -1.500 30.913 32.500 -0.144 0.000 1.439 26 K HN 0.255 nan 8.250 nan 0.000 0.446 27 P HA 0.019 nan 4.420 nan 0.000 0.271 27 P C 0.142 177.347 177.300 -0.158 0.000 1.216 27 P CA -0.161 62.788 63.100 -0.252 0.000 0.771 27 P CB 0.622 32.307 31.700 -0.025 0.000 0.864 28 D N 0.720 121.035 120.400 -0.142 0.000 2.301 28 D HA 0.049 4.689 4.640 -0.000 0.000 0.206 28 D C 0.413 176.679 176.300 -0.056 0.000 0.979 28 D CA 0.988 54.934 54.000 -0.090 0.000 0.874 28 D CB 0.685 41.436 40.800 -0.082 0.000 0.968 28 D HN 0.139 nan 8.370 nan 0.000 0.510 29 V N 0.469 120.359 119.914 -0.040 0.000 3.178 29 V HA 0.420 4.540 4.120 -0.000 0.000 0.302 29 V C -1.818 174.276 176.094 -0.000 0.000 1.262 29 V CA -0.795 61.492 62.300 -0.021 0.000 1.030 29 V CB 2.805 34.619 31.823 -0.015 0.000 1.074 29 V HN -0.162 nan 8.190 nan 0.000 0.438 30 I N 5.250 125.816 120.570 -0.006 0.000 2.465 30 I HA 0.526 4.696 4.170 -0.000 0.000 0.291 30 I C -0.714 175.402 176.117 -0.001 0.000 1.014 30 I CA -0.563 60.739 61.300 0.003 0.000 1.093 30 I CB 1.987 39.979 38.000 -0.013 0.000 1.267 30 I HN 0.432 nan 8.210 nan 0.000 0.431 31 I N 5.134 125.709 120.570 0.009 0.000 2.354 31 I HA 0.365 4.535 4.170 -0.000 0.000 0.286 31 I C 0.557 176.672 176.117 -0.004 0.000 1.007 31 I CA -0.371 60.930 61.300 0.002 0.000 1.167 31 I CB 1.501 39.507 38.000 0.009 0.000 1.320 31 I HN 0.624 nan 8.210 nan 0.000 0.458 32 G N 5.774 114.564 108.800 -0.017 0.000 2.338 32 G HA2 0.477 4.437 3.960 -0.000 0.000 0.298 32 G HA3 0.477 4.437 3.960 -0.000 0.000 0.298 32 G C -0.423 174.462 174.900 -0.025 0.000 1.140 32 G CA -0.300 44.782 45.100 -0.029 0.000 0.860 32 G HN 0.356 nan 8.290 nan 0.000 0.470 33 V N 2.961 122.860 119.914 -0.025 0.000 2.353 33 V HA 0.458 4.578 4.120 -0.000 0.000 0.264 33 V C 1.082 177.161 176.094 -0.025 0.000 1.049 33 V CA -0.774 61.520 62.300 -0.011 0.000 0.896 33 V CB 0.266 32.093 31.823 0.007 0.000 1.025 33 V HN 1.018 nan 8.190 nan 0.000 0.475 34 A N 5.217 128.026 122.820 -0.019 0.000 2.547 34 A HA 0.249 4.569 4.320 -0.000 0.000 0.233 34 A C 1.217 178.806 177.584 0.009 0.000 1.067 34 A CA 0.384 52.408 52.037 -0.021 0.000 0.763 34 A CB 0.209 19.207 19.000 -0.004 0.000 1.007 34 A HN 0.890 nan 8.150 nan 0.000 0.506 35 R N 1.351 121.860 120.500 0.014 0.000 2.072 35 R HA 0.130 4.470 4.340 -0.000 0.000 0.214 35 R C 2.415 178.639 176.300 -0.127 0.000 1.168 35 R CA 1.133 57.216 56.100 -0.028 0.000 1.020 35 R CB -0.566 29.751 30.300 0.028 0.000 0.914 35 R HN 0.842 nan 8.270 nan 0.000 0.449 36 G N -0.025 108.749 108.800 -0.043 0.000 2.517 36 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.222 36 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.222 36 G C 1.418 176.110 174.900 -0.346 0.000 1.109 36 G CA 1.084 46.107 45.100 -0.129 0.000 0.746 36 G HN 0.473 nan 8.290 nan 0.000 0.576 37 G N 0.713 109.397 108.800 -0.193 0.000 2.443 37 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.219 37 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.219 37 G C 1.738 176.515 174.900 -0.207 0.000 1.131 37 G CA 0.621 45.617 45.100 -0.173 0.000 0.775 37 G HN 0.458 nan 8.290 nan 0.000 0.547 38 L N 0.530 121.615 121.223 -0.230 0.000 2.042 38 L HA -0.119 4.221 4.340 -0.000 0.000 0.210 38 L C 2.808 179.538 176.870 -0.233 0.000 1.076 38 L CA 0.515 55.239 54.840 -0.194 0.000 0.749 38 L CB -0.551 41.407 42.059 -0.169 0.000 0.893 38 L HN 0.118 nan 8.230 nan 0.000 0.432 39 I N 0.324 120.642 120.570 -0.420 0.000 2.068 39 I HA -0.236 3.934 4.170 -0.000 0.000 0.238 39 I C 0.087 176.102 176.117 -0.171 0.000 1.046 39 I CA 2.217 63.286 61.300 -0.385 0.000 1.306 39 I CB -2.676 34.798 38.000 -0.877 0.000 1.023 39 I HN 0.214 nan 8.210 nan 0.000 0.399 40 P HA -0.042 nan 4.420 nan 0.000 0.219 40 P C 1.670 178.939 177.300 -0.051 0.000 1.150 40 P CA 1.732 64.802 63.100 -0.049 0.000 0.814 40 P CB -0.019 31.669 31.700 -0.020 0.000 0.787 41 A N -0.403 122.374 122.820 -0.072 0.000 1.877 41 A HA -0.168 4.152 4.320 -0.000 0.000 0.216 41 A C 2.316 179.879 177.584 -0.036 0.000 1.186 41 A CA 1.922 53.928 52.037 -0.053 0.000 0.620 41 A CB -1.736 17.228 19.000 -0.061 0.000 0.822 41 A HN 0.012 nan 8.150 nan 0.000 0.443 42 V N 0.290 120.186 119.914 -0.029 0.000 2.255 42 V HA -0.278 3.842 4.120 -0.000 0.000 0.247 42 V C 2.728 178.892 176.094 0.117 0.000 1.051 42 V CA 2.191 64.510 62.300 0.032 0.000 1.018 42 V CB -0.854 30.990 31.823 0.036 0.000 0.641 42 V HN 0.481 nan 8.190 nan 0.000 0.445 43 R N -0.318 120.214 120.500 0.053 0.000 2.080 43 R HA -0.125 4.215 4.340 -0.000 0.000 0.236 43 R C 2.296 178.594 176.300 -0.003 0.000 1.137 43 R CA 1.569 57.683 56.100 0.023 0.000 0.943 43 R CB -0.773 29.501 30.300 -0.044 0.000 0.846 43 R HN 0.438 nan 8.270 nan 0.000 0.431 44 L N 0.373 121.574 121.223 -0.036 0.000 2.131 44 L HA -0.169 4.171 4.340 -0.000 0.000 0.210 44 L C 2.714 179.564 176.870 -0.034 0.000 1.092 44 L CA 0.962 55.770 54.840 -0.053 0.000 0.759 44 L CB -0.423 41.603 42.059 -0.054 0.000 0.903 44 L HN 0.220 nan 8.230 nan 0.000 0.435 45 S N -0.626 115.055 115.700 -0.031 0.000 2.353 45 S HA -0.241 4.229 4.470 -0.000 0.000 0.222 45 S C 1.880 176.412 174.600 -0.113 0.000 1.035 45 S CA 1.662 59.808 58.200 -0.091 0.000 1.025 45 S CB -0.164 62.948 63.200 -0.146 0.000 0.902 45 S HN 0.506 nan 8.310 nan 0.000 0.440 46 H N 0.830 119.874 119.070 -0.045 0.000 2.299 46 H HA 0.125 4.681 4.556 -0.000 0.000 0.302 46 H C 2.133 177.442 175.328 -0.032 0.000 1.078 46 H CA 1.874 57.903 56.048 -0.033 0.000 1.323 46 H CB -0.368 29.376 29.762 -0.030 0.000 1.381 46 H HN 0.326 nan 8.280 nan 0.000 0.498 47 I N 0.442 121.062 120.570 0.083 0.000 2.248 47 I HA -0.251 3.919 4.170 -0.000 0.000 0.248 47 I C 0.862 176.989 176.117 0.015 0.000 1.107 47 I CA 1.242 62.554 61.300 0.020 0.000 1.373 47 I CB -0.212 37.738 38.000 -0.084 0.000 1.055 47 I HN 0.186 nan 8.210 nan 0.000 0.418 48 L N 1.114 122.333 121.223 -0.007 0.000 2.888 48 L HA 0.267 4.607 4.340 -0.000 0.000 0.237 48 L C 0.986 177.846 176.870 -0.017 0.000 1.288 48 L CA -0.035 54.796 54.840 -0.015 0.000 1.110 48 L CB -0.476 41.565 42.059 -0.029 0.000 1.441 48 L HN 0.430 nan 8.230 nan 0.000 0.474 49 G N -0.265 108.534 108.800 -0.003 0.000 2.225 49 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.264 49 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.264 49 G C 0.082 174.964 174.900 -0.030 0.000 1.060 49 G CA -0.132 44.963 45.100 -0.009 0.000 0.833 49 G HN 0.564 nan 8.290 nan 0.000 0.498 50 D N -0.955 119.415 120.400 -0.050 0.000 2.740 50 D HA -0.213 4.427 4.640 -0.000 0.000 0.231 50 D C 1.185 177.429 176.300 -0.094 0.000 1.194 50 D CA 1.718 55.652 54.000 -0.109 0.000 0.673 50 D CB -1.310 39.437 40.800 -0.089 0.000 0.995 50 D HN 1.316 nan 8.370 nan 0.000 0.411 51 I N -3.271 117.248 120.570 -0.085 0.000 2.532 51 I HA 0.502 4.672 4.170 -0.000 0.000 0.292 51 I C -1.941 174.130 176.117 -0.077 0.000 1.014 51 I CA -2.145 59.113 61.300 -0.069 0.000 1.340 51 I CB 0.598 38.564 38.000 -0.057 0.000 1.422 51 I HN -0.270 nan 8.210 nan 0.000 0.528 52 P HA 0.011 nan 4.420 nan 0.000 0.264 52 P C -0.939 176.330 177.300 -0.051 0.000 1.173 52 P CA 0.118 63.186 63.100 -0.053 0.000 0.761 52 P CB 0.357 32.035 31.700 -0.037 0.000 0.794 53 L N 3.397 124.590 121.223 -0.050 0.000 2.381 53 L HA 0.460 4.800 4.340 -0.000 0.000 0.274 53 L C -0.802 176.051 176.870 -0.027 0.000 0.988 53 L CA -0.291 54.524 54.840 -0.043 0.000 0.824 53 L CB 1.520 43.544 42.059 -0.058 0.000 1.263 53 L HN 0.178 nan 8.230 nan 0.000 0.410 54 K N 4.276 124.665 120.400 -0.018 0.000 2.270 54 K HA 0.671 4.991 4.320 -0.000 0.000 0.255 54 K C -1.381 175.212 176.600 -0.011 0.000 0.936 54 K CA -0.909 55.373 56.287 -0.008 0.000 0.809 54 K CB 2.530 35.028 32.500 -0.003 0.000 1.131 54 K HN 0.391 nan 8.250 nan 0.000 0.427 55 V N 4.666 124.576 119.914 -0.006 0.000 2.370 55 V HA 0.392 4.512 4.120 -0.000 0.000 0.279 55 V C -0.168 175.924 176.094 -0.004 0.000 1.029 55 V CA -0.762 61.532 62.300 -0.009 0.000 0.870 55 V CB 1.157 32.974 31.823 -0.010 0.000 0.984 55 V HN 0.694 nan 8.190 nan 0.000 0.451 56 I N 3.874 124.441 120.570 -0.006 0.000 2.436 56 I HA 0.548 4.718 4.170 -0.000 0.000 0.289 56 I C -1.272 174.848 176.117 0.005 0.000 1.010 56 I CA -0.305 60.992 61.300 -0.005 0.000 1.098 56 I CB 1.739 39.734 38.000 -0.009 0.000 1.266 56 I HN 0.579 nan 8.210 nan 0.000 0.434 57 D N 6.898 127.303 120.400 0.007 0.000 2.425 57 D HA 0.387 5.027 4.640 -0.000 0.000 0.240 57 D C -1.255 175.057 176.300 0.020 0.000 1.080 57 D CA -0.160 53.852 54.000 0.021 0.000 0.836 57 D CB 2.059 42.871 40.800 0.019 0.000 1.125 57 D HN 0.199 nan 8.370 nan 0.000 0.525 58 V N 4.566 124.510 119.914 0.050 0.000 2.384 58 V HA 0.412 4.532 4.120 -0.000 0.000 0.287 58 V C 0.216 176.366 176.094 0.092 0.000 1.020 58 V CA -0.765 61.556 62.300 0.036 0.000 0.850 58 V CB 1.650 33.526 31.823 0.088 0.000 0.987 58 V HN 0.400 nan 8.190 nan 0.000 0.436 59 K N 3.431 123.820 120.400 -0.019 0.000 2.259 59 K HA 0.725 5.045 4.320 -0.000 0.000 0.249 59 K C -1.536 175.006 176.600 -0.097 0.000 0.942 59 K CA -0.501 55.828 56.287 0.070 0.000 0.816 59 K CB 1.674 34.201 32.500 0.046 0.000 1.155 59 K HN 0.397 nan 8.250 nan 0.000 0.428 71 P HA 0.153 nan 4.420 nan 0.000 0.264 71 P C -0.683 176.389 177.300 -0.380 0.000 1.229 71 P CA 0.414 63.089 63.100 -0.708 0.000 0.780 71 P CB 0.352 31.709 31.700 -0.572 0.000 0.808 72 V N 5.824 125.529 119.914 -0.349 0.000 2.487 72 V HA 0.306 4.426 4.120 -0.000 0.000 0.298 72 V C 0.649 176.657 176.094 -0.144 0.000 1.028 72 V CA -0.735 61.456 62.300 -0.181 0.000 0.860 72 V CB 2.008 33.763 31.823 -0.113 0.000 0.991 72 V HN 0.387 nan 8.190 nan 0.000 0.427 73 I N 4.375 124.884 120.570 -0.101 0.000 2.329 73 I HA 0.080 4.250 4.170 -0.000 0.000 0.295 73 I C 1.513 177.609 176.117 -0.034 0.000 1.109 73 I CA 0.165 61.425 61.300 -0.066 0.000 1.297 73 I CB 0.999 38.964 38.000 -0.059 0.000 1.433 73 I HN 0.707 nan 8.210 nan 0.000 0.509 74 T N 6.228 120.769 114.554 -0.021 0.000 2.915 74 T HA 0.130 4.480 4.350 -0.000 0.000 0.269 74 T C 0.759 175.464 174.700 0.008 0.000 1.071 74 T CA 1.090 63.189 62.100 -0.002 0.000 1.132 74 T CB -0.012 68.861 68.868 0.009 0.000 0.878 74 T HN 0.375 nan 8.240 nan 0.000 0.479 75 I N 2.394 122.968 120.570 0.007 0.000 2.529 75 I HA 0.301 4.470 4.170 -0.000 0.000 0.284 75 I C -2.765 173.356 176.117 0.008 0.000 1.088 75 I CA -2.318 58.992 61.300 0.017 0.000 1.062 75 I CB 3.175 41.184 38.000 0.016 0.000 1.218 75 I HN -0.138 nan 8.210 nan 0.000 0.442 76 P HA 0.426 nan 4.420 nan 0.000 0.290 76 P C -0.911 176.356 177.300 -0.054 0.000 1.275 76 P CA -0.498 62.577 63.100 -0.042 0.000 0.841 76 P CB 1.802 33.486 31.700 -0.027 0.000 1.042 77 I N -0.112 120.361 120.570 -0.162 0.000 2.336 77 I HA 0.533 4.703 4.170 -0.000 0.000 0.292 77 I C -0.282 175.672 176.117 -0.272 0.000 0.991 77 I CA -0.765 60.470 61.300 -0.110 0.000 1.227 77 I CB 0.798 38.757 38.000 -0.068 0.000 1.366 77 I HN 0.307 nan 8.210 nan 0.000 0.466 78 H N 3.238 122.304 119.070 -0.007 0.000 2.693 78 H HA 0.897 5.453 4.556 -0.000 0.000 0.348 78 H C 0.366 175.690 175.328 -0.006 0.000 1.222 78 H CA 0.296 56.340 56.048 -0.006 0.000 1.270 78 H CB 1.837 31.595 29.762 -0.007 0.000 1.798 78 H HN 1.117 nan 8.280 nan 0.000 0.592 79 G N 0.668 109.547 108.800 0.131 0.000 2.707 79 G HA2 -0.051 3.909 3.960 -0.000 0.000 0.686 79 G HA3 -0.051 3.909 3.960 -0.000 0.000 0.686 79 G C -1.379 173.539 174.900 0.030 0.000 1.315 79 G CA -0.379 44.759 45.100 0.064 0.000 0.832 79 G HN 0.897 nan 8.290 nan 0.000 0.573 80 D N -0.115 120.297 120.400 0.019 0.000 2.256 80 D HA 0.436 5.075 4.640 -0.000 0.000 0.240 80 D C 1.165 177.468 176.300 0.005 0.000 1.062 80 D CA -1.017 52.989 54.000 0.009 0.000 0.832 80 D CB 1.259 42.064 40.800 0.009 0.000 1.135 80 D HN 0.510 nan 8.370 nan 0.000 0.484 81 L N 0.707 121.932 121.223 0.003 0.000 2.715 81 L HA 0.117 4.457 4.340 -0.000 0.000 0.238 81 L C 0.831 177.703 176.870 0.003 0.000 1.212 81 L CA -0.453 54.388 54.840 0.003 0.000 1.017 81 L CB -0.701 41.362 42.059 0.006 0.000 1.269 81 L HN 0.126 nan 8.230 nan 0.000 0.452 82 K N 1.396 121.797 120.400 0.002 0.000 2.419 82 K HA -0.029 4.291 4.320 -0.000 0.000 0.282 82 K C 0.142 176.741 176.600 -0.001 0.000 1.056 82 K CA 0.432 56.720 56.287 0.002 0.000 1.035 82 K CB -0.088 32.413 32.500 0.002 0.000 0.921 82 K HN 0.112 nan 8.250 nan 0.000 0.472 83 D N 2.813 123.212 120.400 -0.000 0.000 2.800 83 D HA -0.187 4.453 4.640 -0.000 0.000 0.232 83 D C -1.094 175.197 176.300 -0.015 0.000 1.137 83 D CA 1.027 55.023 54.000 -0.006 0.000 0.718 83 D CB -0.645 40.151 40.800 -0.007 0.000 1.084 83 D HN 0.595 nan 8.370 nan 0.000 0.432 84 K N 0.532 120.924 120.400 -0.013 0.000 2.545 84 K HA 0.355 4.675 4.320 -0.000 0.000 0.252 84 K C 0.063 176.648 176.600 -0.024 0.000 0.948 84 K CA -0.676 55.595 56.287 -0.027 0.000 0.827 84 K CB 1.973 34.462 32.500 -0.019 0.000 1.128 84 K HN -0.083 nan 8.250 nan 0.000 0.429 85 R N 1.984 122.438 120.500 -0.077 0.000 2.404 85 R HA 0.141 4.481 4.340 -0.000 0.000 0.315 85 R C -0.121 176.162 176.300 -0.029 0.000 1.032 85 R CA -0.124 55.919 56.100 -0.096 0.000 0.992 85 R CB 0.402 30.455 30.300 -0.412 0.000 0.959 85 R HN 0.228 nan 8.270 nan 0.000 0.428 86 V N 3.931 123.927 119.914 0.137 0.000 2.630 86 V HA 0.391 4.511 4.120 -0.000 0.000 0.305 86 V C -0.292 175.975 176.094 0.289 0.000 1.046 86 V CA -0.738 61.653 62.300 0.153 0.000 0.934 86 V CB 2.038 33.917 31.823 0.093 0.000 1.003 86 V HN 0.439 nan 8.190 nan 0.000 0.451 87 V N 5.757 125.798 119.914 0.212 0.000 2.525 87 V HA 0.549 4.669 4.120 -0.000 0.000 0.299 87 V C -0.573 175.578 176.094 0.094 0.000 1.034 87 V CA -0.348 62.066 62.300 0.189 0.000 0.863 87 V CB 1.549 33.500 31.823 0.214 0.000 0.999 87 V HN 0.736 nan 8.190 nan 0.000 0.423 88 I N 7.173 127.786 120.570 0.072 0.000 2.325 88 I HA 0.397 4.567 4.170 -0.000 0.000 0.291 88 I C -0.367 175.773 176.117 0.039 0.000 1.019 88 I CA -0.568 60.759 61.300 0.045 0.000 1.302 88 I CB 1.663 39.685 38.000 0.037 0.000 1.401 88 I HN 0.284 nan 8.210 nan 0.000 0.485 89 V N 5.686 125.612 119.914 0.021 0.000 2.370 89 V HA 0.380 4.500 4.120 -0.000 0.000 0.283 89 V C -0.435 175.656 176.094 -0.004 0.000 1.023 89 V CA -0.303 62.004 62.300 0.011 0.000 0.857 89 V CB 1.644 33.463 31.823 -0.006 0.000 0.985 89 V HN 0.669 nan 8.190 nan 0.000 0.443 90 D N 1.870 122.272 120.400 0.004 0.000 2.552 90 D HA 0.360 5.000 4.640 -0.000 0.000 0.239 90 D C 0.424 176.719 176.300 -0.008 0.000 1.139 90 D CA -0.456 53.537 54.000 -0.011 0.000 0.914 90 D CB 2.346 43.149 40.800 0.005 0.000 1.461 90 D HN 0.531 nan 8.370 nan 0.000 0.462 91 D N 0.338 120.707 120.400 -0.052 0.000 2.137 91 D HA -0.005 4.635 4.640 -0.000 0.000 0.202 91 D C 0.556 176.907 176.300 0.086 0.000 0.970 91 D CA 0.637 54.589 54.000 -0.080 0.000 0.837 91 D CB 0.103 40.642 40.800 -0.434 0.000 0.981 91 D HN 0.068 nan 8.370 nan 0.000 0.475 92 V N -0.668 119.286 119.914 0.067 0.000 2.777 92 V HA 0.418 4.538 4.120 -0.000 0.000 0.306 92 V C -1.509 174.583 176.094 -0.003 0.000 1.112 92 V CA -0.854 61.492 62.300 0.076 0.000 0.917 92 V CB 2.147 34.040 31.823 0.116 0.000 1.018 92 V HN 0.152 nan 8.190 nan 0.000 0.426 93 S N 4.376 120.045 115.700 -0.053 0.000 2.592 93 S HA 0.264 4.734 4.470 -0.000 0.000 0.305 93 S C 0.422 174.958 174.600 -0.107 0.000 1.118 93 S CA -0.163 57.993 58.200 -0.074 0.000 1.075 93 S CB 0.518 63.651 63.200 -0.112 0.000 1.107 93 S HN 0.946 nan 8.310 nan 0.000 0.503 94 D N 3.071 123.447 120.400 -0.040 0.000 2.165 94 D HA -0.062 4.578 4.640 -0.000 0.000 0.213 94 D C 1.997 178.384 176.300 0.145 0.000 0.983 94 D CA 1.994 56.006 54.000 0.019 0.000 0.881 94 D CB -0.079 40.788 40.800 0.111 0.000 1.028 94 D HN 0.620 nan 8.370 nan 0.000 0.457 95 T N -3.924 110.723 114.554 0.156 0.000 3.023 95 T HA 0.377 4.727 4.350 -0.000 0.000 0.249 95 T C 1.637 176.385 174.700 0.079 0.000 1.050 95 T CA 1.013 63.219 62.100 0.176 0.000 1.088 95 T CB 0.896 69.824 68.868 0.100 0.000 0.946 95 T HN 0.315 nan 8.240 nan 0.000 0.480 96 G N 1.330 110.149 108.800 0.031 0.000 2.195 96 G HA2 -0.269 3.690 3.960 -0.000 0.000 0.224 96 G HA3 -0.269 3.690 3.960 -0.000 0.000 0.224 96 G C 0.845 175.756 174.900 0.020 0.000 0.990 96 G CA 0.498 45.608 45.100 0.017 0.000 0.639 96 G HN 0.531 nan 8.290 nan 0.000 0.514 97 K N -0.016 120.376 120.400 -0.014 0.000 2.001 97 K HA -0.111 4.209 4.320 -0.000 0.000 0.214 97 K C 2.636 179.287 176.600 0.084 0.000 1.050 97 K CA 2.230 58.498 56.287 -0.030 0.000 0.934 97 K CB -0.352 31.997 32.500 -0.253 0.000 0.718 97 K HN 0.380 nan 8.250 nan 0.000 0.443 98 T N 1.868 116.451 114.554 0.049 0.000 2.708 98 T HA -0.119 4.231 4.350 -0.000 0.000 0.266 98 T C 1.824 176.613 174.700 0.148 0.000 1.037 98 T CA 1.085 63.313 62.100 0.214 0.000 1.146 98 T CB -0.162 68.807 68.868 0.168 0.000 0.865 98 T HN 0.143 nan 8.240 nan 0.000 0.435 99 L N 0.616 121.887 121.223 0.081 0.000 2.079 99 L HA -0.135 4.205 4.340 -0.000 0.000 0.210 99 L C 2.748 179.653 176.870 0.057 0.000 1.081 99 L CA 1.442 56.316 54.840 0.056 0.000 0.752 99 L CB -0.481 41.596 42.059 0.029 0.000 0.896 99 L HN 0.376 nan 8.230 nan 0.000 0.433 100 E N -0.632 119.608 120.200 0.067 0.000 2.106 100 E HA -0.186 4.164 4.350 -0.000 0.000 0.192 100 E C 2.234 178.875 176.600 0.069 0.000 0.984 100 E CA 1.183 57.620 56.400 0.061 0.000 0.806 100 E CB 0.049 29.788 29.700 0.064 0.000 0.750 100 E HN 0.283 nan 8.360 nan 0.000 0.458 101 V N 0.762 120.739 119.914 0.105 0.000 2.407 101 V HA -0.225 3.895 4.120 -0.000 0.000 0.248 101 V C 2.279 178.400 176.094 0.045 0.000 1.055 101 V CA 1.265 63.614 62.300 0.080 0.000 1.049 101 V CB -0.294 31.598 31.823 0.115 0.000 0.662 101 V HN 0.144 nan 8.190 nan 0.000 0.455 102 V N -0.160 119.785 119.914 0.053 0.000 2.427 102 V HA -0.206 3.914 4.120 -0.000 0.000 0.248 102 V C 2.171 178.278 176.094 0.022 0.000 1.051 102 V CA 1.829 64.147 62.300 0.031 0.000 1.048 102 V CB -0.496 31.348 31.823 0.036 0.000 0.666 102 V HN 0.452 nan 8.190 nan 0.000 0.456 103 I N -0.291 120.296 120.570 0.027 0.000 2.335 103 I HA -0.189 3.981 4.170 -0.000 0.000 0.251 103 I C 2.629 178.755 176.117 0.015 0.000 1.129 103 I CA 1.177 62.490 61.300 0.021 0.000 1.402 103 I CB -0.378 37.635 38.000 0.022 0.000 1.069 103 I HN 0.354 nan 8.210 nan 0.000 0.424 104 E N 0.950 121.159 120.200 0.014 0.000 2.001 104 E HA -0.201 4.149 4.350 -0.000 0.000 0.195 104 E C 2.014 178.611 176.600 -0.004 0.000 1.002 104 E CA 1.124 57.528 56.400 0.006 0.000 0.819 104 E CB -0.476 29.228 29.700 0.006 0.000 0.769 104 E HN 0.408 nan 8.360 nan 0.000 0.454 105 E N 0.695 120.888 120.200 -0.012 0.000 2.233 105 E HA -0.153 4.197 4.350 -0.000 0.000 0.199 105 E C 2.223 178.808 176.600 -0.025 0.000 1.004 105 E CA 0.695 57.078 56.400 -0.029 0.000 0.819 105 E CB -0.310 29.365 29.700 -0.041 0.000 0.738 105 E HN 0.111 nan 8.360 nan 0.000 0.478 106 V N 0.753 120.662 119.914 -0.009 0.000 2.488 106 V HA -0.154 3.966 4.120 -0.000 0.000 0.246 106 V C 2.160 178.255 176.094 0.003 0.000 1.046 106 V CA 1.413 63.712 62.300 -0.001 0.000 1.053 106 V CB -0.267 31.563 31.823 0.013 0.000 0.679 106 V HN 0.168 nan 8.190 nan 0.000 0.458 107 K N 0.154 120.556 120.400 0.005 0.000 2.155 107 K HA -0.060 4.260 4.320 -0.000 0.000 0.203 107 K C 2.148 178.748 176.600 0.001 0.000 1.052 107 K CA 0.843 57.134 56.287 0.007 0.000 0.948 107 K CB -0.128 32.377 32.500 0.009 0.000 0.728 107 K HN 0.354 nan 8.250 nan 0.000 0.448 108 K N 0.733 121.129 120.400 -0.006 0.000 2.211 108 K HA -0.078 4.241 4.320 -0.000 0.000 0.204 108 K C 1.383 177.977 176.600 -0.011 0.000 1.047 108 K CA 0.902 57.183 56.287 -0.010 0.000 0.935 108 K CB 0.018 32.506 32.500 -0.019 0.000 0.728 108 K HN 0.147 nan 8.250 nan 0.000 0.452 109 L N 0.201 121.417 121.223 -0.012 0.000 2.653 109 L HA 0.173 4.513 4.340 -0.000 0.000 0.231 109 L C 0.444 177.314 176.870 -0.001 0.000 1.153 109 L CA -0.308 54.526 54.840 -0.010 0.000 0.933 109 L CB -0.006 42.042 42.059 -0.017 0.000 1.175 109 L HN 0.202 nan 8.230 nan 0.000 0.473 110 G N 1.712 110.514 108.800 0.002 0.000 2.342 110 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.267 110 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.267 110 G C 0.192 175.098 174.900 0.010 0.000 0.922 110 G CA 0.187 45.291 45.100 0.007 0.000 1.342 110 G HN 0.487 nan 8.290 nan 0.000 0.430 111 A N 1.784 124.614 122.820 0.016 0.000 2.320 111 A HA 0.691 5.011 4.320 -0.000 0.000 0.287 111 A C 1.380 178.982 177.584 0.030 0.000 1.181 111 A CA 0.635 52.686 52.037 0.024 0.000 0.831 111 A CB 0.675 19.696 19.000 0.035 0.000 1.102 111 A HN 0.867 nan 8.150 nan 0.000 0.513 112 K N 1.150 121.565 120.400 0.026 0.000 2.113 112 K HA -0.151 4.169 4.320 -0.000 0.000 0.208 112 K C 0.463 177.095 176.600 0.052 0.000 1.047 112 K CA 2.088 58.391 56.287 0.028 0.000 0.928 112 K CB 0.062 32.569 32.500 0.011 0.000 0.716 112 K HN 0.824 nan 8.250 nan 0.000 0.446 113 E N -0.934 119.315 120.200 0.082 0.000 2.401 113 E HA 0.355 4.705 4.350 -0.000 0.000 0.280 113 E C -1.698 175.005 176.600 0.171 0.000 1.039 113 E CA -0.659 55.823 56.400 0.137 0.000 0.814 113 E CB 1.494 31.323 29.700 0.215 0.000 1.275 113 E HN 0.090 nan 8.360 nan 0.000 0.448 114 I N 2.326 122.982 120.570 0.144 0.000 2.534 114 I HA 0.441 4.610 4.170 -0.000 0.000 0.288 114 I C -0.793 175.348 176.117 0.040 0.000 1.077 114 I CA -0.777 60.591 61.300 0.113 0.000 1.051 114 I CB 1.996 40.032 38.000 0.061 0.000 1.234 114 I HN 0.224 nan 8.210 nan 0.000 0.425 115 K N 5.492 125.904 120.400 0.020 0.000 2.395 115 K HA 0.748 5.068 4.320 -0.000 0.000 0.247 115 K C -1.345 175.263 176.600 0.014 0.000 0.973 115 K CA -0.440 55.789 56.287 -0.096 0.000 0.828 115 K CB 2.355 34.616 32.500 -0.399 0.000 1.272 115 K HN 0.459 nan 8.250 nan 0.000 0.439 116 I N 1.679 122.266 120.570 0.027 0.000 2.545 116 I HA 0.620 4.790 4.170 -0.000 0.000 0.292 116 I C -0.990 175.214 176.117 0.146 0.000 1.040 116 I CA -1.103 60.235 61.300 0.064 0.000 1.068 116 I CB 2.132 40.147 38.000 0.026 0.000 1.251 116 I HN 0.612 nan 8.210 nan 0.000 0.424 117 A N 5.473 128.374 122.820 0.135 0.000 2.359 117 A HA 0.789 5.109 4.320 -0.000 0.000 0.303 117 A C -1.073 176.576 177.584 0.108 0.000 1.066 117 A CA -0.352 51.784 52.037 0.165 0.000 0.730 117 A CB 1.302 20.362 19.000 0.100 0.000 1.211 117 A HN 0.774 nan 8.150 nan 0.000 0.439 118 C N 1.265 120.647 119.300 0.136 0.000 3.044 118 C HA 0.545 5.005 4.460 -0.000 0.000 0.315 118 C C 1.722 176.810 174.990 0.163 0.000 1.320 118 C CA -0.548 58.541 59.018 0.119 0.000 1.582 118 C CB 1.354 29.145 27.740 0.084 0.000 2.039 118 C HN 0.949 nan 8.230 nan 0.000 0.466 119 L N 0.997 122.338 121.223 0.197 0.000 2.102 119 L HA 0.216 4.556 4.340 -0.000 0.000 0.202 119 L C 1.123 178.201 176.870 0.346 0.000 1.076 119 L CA 1.363 56.374 54.840 0.284 0.000 0.761 119 L CB -0.485 41.840 42.059 0.442 0.000 0.921 119 L HN 0.820 nan 8.230 nan 0.000 0.444 120 A N -0.105 122.905 122.820 0.316 0.000 2.387 120 A HA 0.843 5.163 4.320 -0.000 0.000 0.298 120 A C -0.843 176.751 177.584 0.016 0.000 1.165 120 A CA -0.407 51.770 52.037 0.234 0.000 0.814 120 A CB 1.843 20.947 19.000 0.174 0.000 1.357 120 A HN 0.174 nan 8.150 nan 0.000 0.443 121 M N -0.802 118.711 119.600 -0.145 0.000 2.449 121 M HA 0.535 5.015 4.480 -0.000 0.000 0.291 121 M C -1.835 174.226 176.300 -0.397 0.000 1.148 121 M CA -0.281 54.804 55.300 -0.358 0.000 0.925 121 M CB 1.109 33.266 32.600 -0.738 0.000 1.767 121 M HN 0.439 nan 8.290 nan 0.000 0.503 122 K N 2.914 123.023 120.400 -0.486 0.000 2.118 122 K HA 0.575 4.895 4.320 -0.000 0.000 0.254 122 K C -2.231 173.912 176.600 -0.762 0.000 0.961 122 K CA -1.856 53.981 56.287 -0.750 0.000 0.876 122 K CB 1.094 32.924 32.500 -1.116 0.000 1.077 122 K HN 0.377 nan 8.250 nan 0.000 0.440 123 P HA -0.200 nan 4.420 nan 0.000 0.216 123 P C 0.552 177.735 177.300 -0.194 0.000 1.157 123 P CA 1.566 64.446 63.100 -0.367 0.000 0.880 123 P CB -0.019 31.544 31.700 -0.227 0.000 0.791 124 W N -1.861 119.416 121.300 -0.038 0.000 3.047 124 W HA 0.280 4.940 4.660 -0.000 0.000 0.250 124 W C 0.542 177.037 176.519 -0.041 0.000 1.314 124 W CA -0.062 57.264 57.345 -0.033 0.000 1.540 124 W CB -1.980 27.467 29.460 -0.021 0.000 1.127 124 W HN -0.231 nan 8.180 nan 0.000 0.679 125 T N 1.736 116.273 114.554 -0.028 0.000 2.939 125 T HA 0.025 4.375 4.350 -0.000 0.000 0.319 125 T C 1.424 176.144 174.700 0.033 0.000 1.082 125 T CA 1.157 63.272 62.100 0.024 0.000 1.133 125 T CB 0.707 69.503 68.868 -0.119 0.000 1.019 125 T HN 0.324 nan 8.240 nan 0.000 0.548 126 S N 2.383 118.109 115.700 0.043 0.000 2.575 126 S HA 0.260 4.730 4.470 -0.000 0.000 0.215 126 S C 0.091 174.691 174.600 0.000 0.000 0.966 126 S CA -0.448 57.769 58.200 0.027 0.000 0.911 126 S CB 0.196 63.417 63.200 0.036 0.000 0.780 126 S HN 0.469 nan 8.310 nan 0.000 0.514 127 V N 2.137 122.038 119.914 -0.022 0.000 2.443 127 V HA 0.342 4.462 4.120 -0.000 0.000 0.272 127 V C -0.410 175.637 176.094 -0.078 0.000 1.002 127 V CA -0.773 61.505 62.300 -0.036 0.000 0.840 127 V CB 1.338 33.149 31.823 -0.019 0.000 1.042 127 V HN 0.244 nan 8.190 nan 0.000 0.446 128 V N 6.884 126.746 119.914 -0.087 0.000 2.479 128 V HA 0.197 4.317 4.120 -0.000 0.000 0.281 128 V C -1.716 174.320 176.094 -0.095 0.000 1.031 128 V CA -1.001 61.219 62.300 -0.132 0.000 1.038 128 V CB 1.044 32.811 31.823 -0.093 0.000 0.981 128 V HN 0.654 nan 8.190 nan 0.000 0.478 129 P HA 0.146 nan 4.420 nan 0.000 0.269 129 P C 0.146 177.449 177.300 0.005 0.000 1.215 129 P CA -0.175 62.918 63.100 -0.012 0.000 0.780 129 P CB 0.677 32.403 31.700 0.044 0.000 0.898 130 D N -0.483 119.869 120.400 -0.080 0.000 2.183 130 D HA -0.055 4.585 4.640 -0.000 0.000 0.203 130 D C -0.273 175.722 176.300 -0.509 0.000 0.969 130 D CA 1.508 55.297 54.000 -0.351 0.000 0.842 130 D CB -0.154 40.334 40.800 -0.520 0.000 0.957 130 D HN 0.437 nan 8.370 nan 0.000 0.484 131 Y N -0.692 119.629 120.300 0.035 0.000 2.386 131 Y HA 0.418 4.968 4.550 -0.000 0.000 0.334 131 Y C -0.741 175.222 175.900 0.106 0.000 1.002 131 Y CA -1.621 56.487 58.100 0.013 0.000 1.068 131 Y CB 0.953 39.391 38.460 -0.038 0.000 1.203 131 Y HN -0.112 nan 8.280 nan 0.000 0.443 132 Y N -1.174 119.156 120.300 0.050 0.000 2.689 132 Y HA 0.805 5.355 4.550 -0.000 0.000 0.333 132 Y C -1.180 174.664 175.900 -0.093 0.000 1.190 132 Y CA -1.200 56.893 58.100 -0.012 0.000 1.063 132 Y CB 0.686 39.133 38.460 -0.022 0.000 1.294 132 Y HN 0.274 nan 8.280 nan 0.000 0.466 133 V N -0.449 119.400 119.914 -0.109 0.000 2.950 133 V HA 0.254 4.374 4.120 -0.000 0.000 0.231 133 V C -0.312 175.523 176.094 -0.431 0.000 1.205 133 V CA 0.096 62.120 62.300 -0.459 0.000 1.239 133 V CB 0.060 31.422 31.823 -0.768 0.000 1.050 133 V HN 0.621 nan 8.190 nan 0.000 0.498 134 F N 1.025 121.043 119.950 0.114 0.000 2.385 134 F HA 0.634 5.161 4.527 -0.000 0.000 0.336 134 F C 0.402 176.281 175.800 0.133 0.000 1.100 134 F CA -0.351 57.692 58.000 0.071 0.000 1.116 134 F CB 0.795 39.790 39.000 -0.009 0.000 1.166 134 F HN -0.094 nan 8.300 nan 0.000 0.511 135 R N 1.529 122.182 120.500 0.254 0.000 2.480 135 R HA 0.645 4.985 4.340 -0.000 0.000 0.306 135 R C -1.094 175.213 176.300 0.012 0.000 0.958 135 R CA -0.231 55.941 56.100 0.120 0.000 0.861 135 R CB 1.895 32.289 30.300 0.156 0.000 1.171 135 R HN 0.856 nan 8.270 nan 0.000 0.445 136 T N 1.175 115.668 114.554 -0.102 0.000 2.769 136 T HA 0.229 4.579 4.350 -0.000 0.000 0.306 136 T C -0.465 174.104 174.700 -0.219 0.000 1.400 136 T CA -0.483 61.543 62.100 -0.124 0.000 1.007 136 T CB 1.761 70.558 68.868 -0.119 0.000 1.392 136 T HN 0.723 nan 8.240 nan 0.000 0.500 137 E N 0.075 120.200 120.200 -0.126 0.000 2.514 137 E HA 0.225 4.575 4.350 -0.000 0.000 0.215 137 E C 0.019 176.692 176.600 0.123 0.000 0.946 137 E CA -0.104 56.260 56.400 -0.061 0.000 1.038 137 E CB 0.810 30.566 29.700 0.094 0.000 1.069 137 E HN 0.356 nan 8.360 nan 0.000 0.503 138 K N 0.713 121.135 120.400 0.037 0.000 2.098 138 K HA 0.141 4.461 4.320 -0.000 0.000 0.244 138 K C -0.333 176.310 176.600 0.071 0.000 1.014 138 K CA -0.649 55.681 56.287 0.072 0.000 0.917 138 K CB 1.103 33.605 32.500 0.002 0.000 1.072 138 K HN 0.015 nan 8.250 nan 0.000 0.477 139 W N 3.482 124.732 121.300 -0.083 0.000 2.266 139 W HA 0.208 4.868 4.660 -0.000 0.000 0.317 139 W C -0.911 175.454 176.519 -0.257 0.000 1.310 139 W CA -0.409 56.864 57.345 -0.120 0.000 1.207 139 W CB 0.302 29.700 29.460 -0.103 0.000 1.199 139 W HN 0.414 nan 8.180 nan 0.000 0.544 140 I N 6.847 126.888 120.570 -0.883 0.000 2.315 140 I HA 0.084 4.253 4.170 -0.000 0.000 0.291 140 I C -0.162 175.356 176.117 -0.998 0.000 1.006 140 I CA -0.748 59.996 61.300 -0.927 0.000 1.265 140 I CB 1.200 38.569 38.000 -1.051 0.000 1.387 140 I HN -0.052 nan 8.210 nan 0.000 0.475 141 V N 7.474 126.902 119.914 -0.809 0.000 2.333 141 V HA 0.291 4.411 4.120 -0.000 0.000 0.274 141 V C 0.050 175.755 176.094 -0.648 0.000 1.028 141 V CA -0.442 61.530 62.300 -0.546 0.000 0.851 141 V CB 0.355 31.868 31.823 -0.515 0.000 1.000 141 V HN 0.378 nan 8.190 nan 0.000 0.456 142 F N 6.002 125.559 119.950 -0.654 0.000 2.406 142 F HA 0.293 4.820 4.527 -0.000 0.000 0.327 142 F C -0.861 174.363 175.800 -0.959 0.000 1.153 142 F CA -1.654 55.712 58.000 -1.056 0.000 1.218 142 F CB 0.311 38.115 39.000 -1.994 0.000 1.215 142 F HN 0.344 nan 8.300 nan 0.000 0.570 143 P HA -0.201 nan 4.420 nan 0.000 0.217 143 P C 0.815 177.874 177.300 -0.401 0.000 1.148 143 P CA 1.759 64.372 63.100 -0.812 0.000 0.828 143 P CB -0.167 30.447 31.700 -1.810 0.000 0.783 144 W N -0.542 120.634 121.300 -0.206 0.000 3.256 144 W HA 0.303 4.963 4.660 -0.000 0.000 0.269 144 W C 0.079 176.647 176.519 0.083 0.000 1.310 144 W CA -0.364 57.049 57.345 0.113 0.000 1.673 144 W CB -0.973 28.597 29.460 0.183 0.000 1.115 144 W HN -0.115 nan 8.180 nan 0.000 0.686 145 E N 1.294 121.413 120.200 -0.136 0.000 2.250 145 E HA 0.254 4.604 4.350 -0.000 0.000 0.269 145 E C -0.444 176.120 176.600 -0.060 0.000 1.018 145 E CA -0.750 55.651 56.400 0.001 0.000 0.873 145 E CB 1.113 30.798 29.700 -0.026 0.000 1.134 145 E HN -0.104 nan 8.360 nan 0.000 0.403 146 E N 0.503 120.702 120.200 -0.001 0.000 2.280 146 E HA 0.359 4.709 4.350 -0.000 0.000 0.261 146 E C -1.041 175.602 176.600 0.073 0.000 1.088 146 E CA -0.362 55.975 56.400 -0.105 0.000 0.915 146 E CB 0.506 30.204 29.700 -0.002 0.000 1.141 146 E HN 0.179 nan 8.360 nan 0.000 0.433 147 F N 0.637 120.646 119.950 0.099 0.000 2.458 147 F HA 0.480 5.007 4.527 -0.000 0.000 0.330 147 F C -1.617 174.227 175.800 0.074 0.000 1.082 147 F CA -2.837 55.224 58.000 0.103 0.000 0.995 147 F CB -0.027 39.046 39.000 0.122 0.000 1.170 147 F HN 0.238 nan 8.300 nan 0.000 0.478 148 P HA 0.499 nan 4.420 nan 0.000 0.276 148 P C -1.127 176.247 177.300 0.122 0.000 1.244 148 P CA -0.454 62.729 63.100 0.139 0.000 0.801 148 P CB 1.027 32.773 31.700 0.077 0.000 1.006 149 V N 2.089 122.051 119.914 0.080 0.000 2.628 149 V HA 0.327 4.447 4.120 -0.000 0.000 0.306 149 V C -0.156 175.959 176.094 0.035 0.000 1.045 149 V CA -0.595 61.742 62.300 0.063 0.000 0.905 149 V CB 1.755 33.613 31.823 0.058 0.000 0.997 149 V HN 0.352 nan 8.190 nan 0.000 0.436 150 I N 4.030 124.615 120.570 0.025 0.000 2.330 150 I HA 0.433 4.603 4.170 -0.000 0.000 0.289 150 I C 0.310 176.433 176.117 0.010 0.000 1.001 150 I CA 0.284 61.591 61.300 0.011 0.000 1.193 150 I CB 1.192 39.194 38.000 0.003 0.000 1.345 150 I HN 0.665 nan 8.210 nan 0.000 0.461 151 E N 4.696 124.901 120.200 0.008 0.000 2.390 151 E HA 0.580 4.930 4.350 -0.000 0.000 0.249 151 E C -0.550 176.052 176.600 0.003 0.000 0.981 151 E CA -1.037 55.367 56.400 0.007 0.000 0.860 151 E CB 1.561 31.267 29.700 0.009 0.000 1.278 151 E HN 0.370 nan 8.360 nan 0.000 0.416 152 K N 0.000 120.402 120.400 0.003 0.000 2.780 152 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 152 K CA 0.000 56.287 56.287 0.000 0.000 0.838 152 K CB 0.000 32.500 32.500 0.001 0.000 1.064 152 K HN 0.000 nan 8.250 nan 0.000 0.543