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 1szz_1_C DATA FIRST_RESID 1 DATA SEQUENCE SVRKILRMGD PILRKISEPV TEDEIQTKEF KKLIRDMFTT MRHAEGVGLA DATA SEQUENCE APQIGILKQI VVVGSEDNER YPGTPDVPER IILNPVITPL TKDTSGFWEG DATA SEQUENCE CLSVPGMRGY VERPNQIRMQ WMDEKGNQFD ETIDGYKAIV YQHECDHLQG DATA SEQUENCE ILYVDRLKDT KLFGFNETLD S 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.606 174.600 0.010 0.000 1.055 1 S CA 0.000 58.209 58.200 0.015 0.000 1.107 1 S CB 0.000 63.204 63.200 0.007 0.000 0.593 2 V N 1.888 121.795 119.914 -0.012 0.000 2.427 2 V HA 0.606 4.726 4.120 0.001 0.000 0.286 2 V C 0.259 176.322 176.094 -0.052 0.000 1.034 2 V CA -0.606 61.667 62.300 -0.044 0.000 0.893 2 V CB 1.373 33.122 31.823 -0.123 0.000 0.982 2 V HN 0.801 nan 8.190 nan 0.000 0.452 3 R N 2.446 122.919 120.500 -0.045 0.000 2.758 3 R HA 0.509 4.850 4.340 0.001 0.000 0.265 3 R C -0.380 175.895 176.300 -0.043 0.000 1.016 3 R CA -1.033 55.046 56.100 -0.035 0.000 1.040 3 R CB 1.947 32.235 30.300 -0.019 0.000 1.152 3 R HN 0.589 nan 8.270 nan 0.000 0.503 4 K N 1.585 121.967 120.400 -0.029 0.000 2.270 4 K HA 0.248 4.568 4.320 0.001 0.000 0.276 4 K C -0.454 176.141 176.600 -0.008 0.000 1.023 4 K CA -0.186 56.088 56.287 -0.022 0.000 0.955 4 K CB 0.580 33.071 32.500 -0.014 0.000 0.975 4 K HN 0.419 nan 8.250 nan 0.000 0.471 5 I N 5.790 126.361 120.570 0.002 0.000 2.336 5 I HA 0.158 4.328 4.170 0.001 0.000 0.292 5 I C -0.045 176.083 176.117 0.018 0.000 0.991 5 I CA -0.862 60.449 61.300 0.018 0.000 1.227 5 I CB 1.230 39.252 38.000 0.037 0.000 1.366 5 I HN 0.463 nan 8.210 nan 0.000 0.466 6 L N 6.655 127.885 121.223 0.012 0.000 2.453 6 L HA 0.282 4.623 4.340 0.001 0.000 0.272 6 L C 0.455 177.330 176.870 0.009 0.000 1.182 6 L CA -0.429 54.414 54.840 0.005 0.000 0.858 6 L CB -0.140 41.914 42.059 -0.008 0.000 1.120 6 L HN 0.531 nan 8.230 nan 0.000 0.474 7 R N 3.179 123.685 120.500 0.011 0.000 2.532 7 R HA 0.377 4.717 4.340 0.001 0.000 0.272 7 R C -0.167 176.132 176.300 -0.002 0.000 1.032 7 R CA -0.986 55.125 56.100 0.018 0.000 1.089 7 R CB 1.196 31.514 30.300 0.030 0.000 1.098 7 R HN 0.648 nan 8.270 nan 0.000 0.526 8 M N 1.349 120.946 119.600 -0.004 0.000 2.284 8 M HA 0.054 4.535 4.480 0.001 0.000 0.351 8 M C 0.509 176.798 176.300 -0.018 0.000 1.443 8 M CA 1.945 57.227 55.300 -0.029 0.000 1.031 8 M CB 0.140 32.720 32.600 -0.034 0.000 1.893 8 M HN 0.959 nan 8.290 nan 0.000 0.456 9 G N 3.243 112.025 108.800 -0.030 0.000 3.288 9 G HA2 -0.188 3.773 3.960 0.001 0.000 0.195 9 G HA3 -0.188 3.773 3.960 0.001 0.000 0.195 9 G C -0.239 174.648 174.900 -0.021 0.000 1.093 9 G CA -0.073 45.016 45.100 -0.019 0.000 0.852 9 G HN 0.715 nan 8.290 nan 0.000 0.453 10 D N 2.944 123.331 120.400 -0.021 0.000 2.450 10 D HA 0.244 4.885 4.640 0.001 0.000 0.247 10 D C -0.284 175.997 176.300 -0.030 0.000 1.162 10 D CA -0.718 53.270 54.000 -0.020 0.000 0.879 10 D CB 1.864 42.653 40.800 -0.018 0.000 1.163 10 D HN 0.219 nan 8.370 nan 0.000 0.472 11 P HA -0.120 nan 4.420 nan 0.000 0.223 11 P C 1.832 179.112 177.300 -0.034 0.000 1.151 11 P CA 0.157 63.238 63.100 -0.031 0.000 0.787 11 P CB 0.435 32.122 31.700 -0.023 0.000 0.788 12 I N 0.209 120.761 120.570 -0.029 0.000 2.248 12 I HA -0.209 3.962 4.170 0.001 0.000 0.248 12 I C 2.385 178.477 176.117 -0.041 0.000 1.107 12 I CA 1.301 62.584 61.300 -0.028 0.000 1.373 12 I CB -1.320 36.667 38.000 -0.021 0.000 1.055 12 I HN 0.006 nan 8.210 nan 0.000 0.418 13 L N -0.003 121.185 121.223 -0.058 0.000 2.549 13 L HA -0.139 4.202 4.340 0.001 0.000 0.230 13 L C 1.992 178.802 176.870 -0.100 0.000 1.162 13 L CA 0.653 55.437 54.840 -0.095 0.000 0.834 13 L CB -0.410 41.576 42.059 -0.123 0.000 0.947 13 L HN 0.217 nan 8.230 nan 0.000 0.452 14 R N -0.425 120.032 120.500 -0.071 0.000 2.437 14 R HA 0.228 4.568 4.340 0.001 0.000 0.257 14 R C 0.236 176.508 176.300 -0.047 0.000 0.927 14 R CA 0.064 56.125 56.100 -0.065 0.000 1.078 14 R CB 0.257 30.522 30.300 -0.058 0.000 1.161 14 R HN 0.265 nan 8.270 nan 0.000 0.529 15 K N 0.886 121.263 120.400 -0.038 0.000 2.087 15 K HA 0.402 4.722 4.320 0.001 0.000 0.255 15 K C 0.132 176.718 176.600 -0.023 0.000 0.988 15 K CA -0.524 55.747 56.287 -0.027 0.000 0.915 15 K CB 1.430 33.918 32.500 -0.020 0.000 1.043 15 K HN -0.139 nan 8.250 nan 0.000 0.457 16 I N 2.264 122.824 120.570 -0.017 0.000 2.396 16 I HA 0.000 4.171 4.170 0.001 0.000 0.289 16 I C 0.139 176.253 176.117 -0.005 0.000 1.056 16 I CA -0.012 61.281 61.300 -0.012 0.000 1.365 16 I CB 1.001 38.995 38.000 -0.011 0.000 1.407 16 I HN 0.520 nan 8.210 nan 0.000 0.509 17 S N 6.095 121.794 115.700 -0.002 0.000 2.576 17 S HA 0.145 4.616 4.470 0.001 0.000 0.276 17 S C -0.011 174.593 174.600 0.007 0.000 1.339 17 S CA -0.754 57.449 58.200 0.005 0.000 1.039 17 S CB 0.642 63.848 63.200 0.010 0.000 0.902 17 S HN 0.653 nan 8.310 nan 0.000 0.516 18 E N 1.226 121.433 120.200 0.011 0.000 2.222 18 E HA 0.521 4.871 4.350 0.001 0.000 0.267 18 E C -3.047 173.563 176.600 0.017 0.000 0.963 18 E CA -2.634 53.773 56.400 0.011 0.000 0.837 18 E CB 0.119 29.824 29.700 0.008 0.000 1.183 18 E HN 0.157 nan 8.360 nan 0.000 0.403 19 P HA -0.114 nan 4.420 nan 0.000 0.269 19 P C -0.845 176.463 177.300 0.013 0.000 1.205 19 P CA 0.033 63.142 63.100 0.015 0.000 0.780 19 P CB 0.395 32.099 31.700 0.007 0.000 0.858 20 V N 1.080 121.000 119.914 0.011 0.000 2.435 20 V HA 0.332 4.452 4.120 0.001 0.000 0.290 20 V C 0.656 176.721 176.094 -0.047 0.000 1.030 20 V CA -0.510 61.783 62.300 -0.012 0.000 0.881 20 V CB 1.156 32.980 31.823 0.002 0.000 0.983 20 V HN 0.655 nan 8.190 nan 0.000 0.445 21 T N 0.813 115.326 114.554 -0.069 0.000 2.899 21 T HA 0.414 4.765 4.350 0.001 0.000 0.295 21 T C 1.232 175.867 174.700 -0.109 0.000 1.033 21 T CA 0.225 62.282 62.100 -0.072 0.000 1.084 21 T CB 1.342 70.174 68.868 -0.060 0.000 0.979 21 T HN 0.906 nan 8.240 nan 0.000 0.532 22 E N 0.819 120.968 120.200 -0.085 0.000 2.463 22 E HA -0.094 4.257 4.350 0.001 0.000 0.201 22 E C 1.253 177.788 176.600 -0.108 0.000 1.045 22 E CA 1.457 57.801 56.400 -0.093 0.000 0.872 22 E CB -0.830 28.830 29.700 -0.066 0.000 0.797 22 E HN 0.831 nan 8.360 nan 0.000 0.538 23 D N -0.239 120.096 120.400 -0.108 0.000 2.414 23 D HA 0.016 4.656 4.640 0.001 0.000 0.237 23 D C 1.835 178.048 176.300 -0.145 0.000 0.975 23 D CA 0.759 54.699 54.000 -0.099 0.000 0.917 23 D CB -0.325 40.437 40.800 -0.064 0.000 1.061 23 D HN 0.568 nan 8.370 nan 0.000 0.480 24 E N 0.699 120.797 120.200 -0.171 0.000 2.147 24 E HA -0.206 4.144 4.350 0.001 0.000 0.199 24 E C 2.001 178.306 176.600 -0.491 0.000 1.005 24 E CA 1.077 57.343 56.400 -0.223 0.000 0.810 24 E CB -0.430 29.157 29.700 -0.188 0.000 0.736 24 E HN 0.421 nan 8.360 nan 0.000 0.460 25 I N -0.960 119.191 120.570 -0.699 0.000 2.953 25 I HA -0.215 3.956 4.170 0.001 0.000 0.271 25 I C 1.781 177.686 176.117 -0.354 0.000 1.286 25 I CA 1.447 62.124 61.300 -1.039 0.000 1.449 25 I CB -0.257 37.396 38.000 -0.577 0.000 1.086 25 I HN -0.037 nan 8.210 nan 0.000 0.483 26 Q N 0.674 120.371 119.800 -0.171 0.000 2.378 26 Q HA 0.295 4.636 4.340 0.001 0.000 0.229 26 Q C 1.231 177.259 176.000 0.047 0.000 0.882 26 Q CA 0.620 56.414 55.803 -0.016 0.000 0.936 26 Q CB 0.226 28.947 28.738 -0.028 0.000 1.092 26 Q HN 0.726 nan 8.270 nan 0.000 0.535 27 T N 0.381 114.958 114.554 0.037 0.000 2.933 27 T HA 0.132 4.483 4.350 0.001 0.000 0.306 27 T C 1.131 175.918 174.700 0.145 0.000 1.045 27 T CA 0.783 62.933 62.100 0.083 0.000 1.143 27 T CB 0.253 69.172 68.868 0.085 0.000 1.003 27 T HN 0.251 nan 8.240 nan 0.000 0.540 28 K N 1.817 122.277 120.400 0.100 0.000 2.147 28 K HA 0.165 4.486 4.320 0.001 0.000 0.205 28 K C 2.453 179.114 176.600 0.103 0.000 1.049 28 K CA 1.968 58.311 56.287 0.094 0.000 0.936 28 K CB -1.502 31.034 32.500 0.060 0.000 0.722 28 K HN 1.003 nan 8.250 nan 0.000 0.446 29 E N 0.088 120.352 120.200 0.107 0.000 2.110 29 E HA -0.094 4.257 4.350 0.001 0.000 0.193 29 E C 1.824 178.504 176.600 0.133 0.000 0.988 29 E CA 1.361 57.820 56.400 0.098 0.000 0.804 29 E CB -0.772 28.982 29.700 0.090 0.000 0.745 29 E HN 0.724 nan 8.360 nan 0.000 0.458 30 F N 1.990 121.956 119.950 0.026 0.000 2.051 30 F HA -0.049 4.478 4.527 0.001 0.000 0.296 30 F C 2.919 178.744 175.800 0.043 0.000 1.122 30 F CA 3.452 61.471 58.000 0.033 0.000 1.201 30 F CB -0.742 38.278 39.000 0.032 0.000 0.978 30 F HN 0.302 nan 8.300 nan 0.000 0.472 31 K N 0.535 120.978 120.400 0.072 0.000 2.127 31 K HA -0.240 4.081 4.320 0.001 0.000 0.208 31 K C 2.129 178.672 176.600 -0.095 0.000 1.047 31 K CA 2.650 58.910 56.287 -0.046 0.000 0.927 31 K CB -2.015 30.536 32.500 0.085 0.000 0.716 31 K HN 0.596 nan 8.250 nan 0.000 0.450 32 K N 0.308 120.682 120.400 -0.044 0.000 2.103 32 K HA 0.216 4.536 4.320 0.001 0.000 0.204 32 K C 2.283 178.846 176.600 -0.063 0.000 1.052 32 K CA 1.408 57.677 56.287 -0.031 0.000 0.945 32 K CB -0.785 31.716 32.500 0.001 0.000 0.722 32 K HN 0.377 nan 8.250 nan 0.000 0.443 33 L N 0.892 122.047 121.223 -0.113 0.000 1.970 33 L HA -0.151 4.189 4.340 0.001 0.000 0.212 33 L C 2.343 179.127 176.870 -0.143 0.000 1.071 33 L CA 1.700 56.465 54.840 -0.124 0.000 0.751 33 L CB -0.374 41.593 42.059 -0.155 0.000 0.889 33 L HN 0.395 nan 8.230 nan 0.000 0.432 34 I N 0.164 120.577 120.570 -0.261 0.000 2.068 34 I HA -0.402 3.769 4.170 0.001 0.000 0.238 34 I C 3.017 179.180 176.117 0.076 0.000 1.046 34 I CA 2.295 63.518 61.300 -0.129 0.000 1.306 34 I CB -2.047 35.853 38.000 -0.168 0.000 1.023 34 I HN 0.401 nan 8.210 nan 0.000 0.399 35 R N 0.956 121.484 120.500 0.046 0.000 2.133 35 R HA -0.261 4.079 4.340 0.001 0.000 0.245 35 R C 1.930 178.289 176.300 0.099 0.000 1.137 35 R CA 2.444 58.594 56.100 0.083 0.000 0.947 35 R CB -1.916 28.398 30.300 0.022 0.000 0.865 35 R HN 0.494 nan 8.270 nan 0.000 0.437 36 D N 0.232 120.655 120.400 0.038 0.000 2.087 36 D HA -0.149 4.491 4.640 0.001 0.000 0.192 36 D C 2.179 178.499 176.300 0.034 0.000 0.993 36 D CA 1.909 55.926 54.000 0.028 0.000 0.828 36 D CB -0.370 40.429 40.800 -0.001 0.000 0.968 36 D HN 0.541 nan 8.370 nan 0.000 0.448 37 M N -0.548 119.049 119.600 -0.004 0.000 2.088 37 M HA -0.219 4.261 4.480 0.001 0.000 0.256 37 M C 2.236 178.507 176.300 -0.049 0.000 1.071 37 M CA 1.479 56.741 55.300 -0.063 0.000 1.097 37 M CB -0.548 31.961 32.600 -0.152 0.000 1.315 37 M HN -0.003 nan 8.290 nan 0.000 0.406 38 F N 0.516 120.455 119.950 -0.018 0.000 2.026 38 F HA -0.253 4.275 4.527 0.001 0.000 0.296 38 F C 2.729 178.541 175.800 0.020 0.000 1.133 38 F CA 2.065 60.065 58.000 0.001 0.000 1.188 38 F CB -1.034 37.962 39.000 -0.005 0.000 0.968 38 F HN 0.141 nan 8.300 nan 0.000 0.476 39 T N -0.968 113.726 114.554 0.233 0.000 2.760 39 T HA -0.230 4.120 4.350 0.001 0.000 0.269 39 T C 1.800 176.580 174.700 0.133 0.000 1.047 39 T CA 1.916 64.107 62.100 0.151 0.000 1.139 39 T CB -0.662 68.266 68.868 0.099 0.000 0.855 39 T HN 0.313 nan 8.240 nan 0.000 0.471 40 T N 1.798 116.408 114.554 0.092 0.000 2.732 40 T HA 0.059 4.410 4.350 0.001 0.000 0.261 40 T C 1.934 176.694 174.700 0.101 0.000 1.040 40 T CA 1.160 63.299 62.100 0.064 0.000 1.145 40 T CB -0.340 68.537 68.868 0.016 0.000 0.866 40 T HN 0.355 nan 8.240 nan 0.000 0.427 41 M N 1.045 120.684 119.600 0.066 0.000 2.065 41 M HA -0.155 4.325 4.480 0.001 0.000 0.259 41 M C 2.368 178.736 176.300 0.114 0.000 1.069 41 M CA 1.618 56.953 55.300 0.059 0.000 1.110 41 M CB -0.116 32.470 32.600 -0.024 0.000 1.328 41 M HN -0.040 nan 8.290 nan 0.000 0.405 42 R N -0.438 120.148 120.500 0.144 0.000 2.117 42 R HA -0.221 4.120 4.340 0.001 0.000 0.243 42 R C 2.350 178.727 176.300 0.129 0.000 1.143 42 R CA 1.787 57.972 56.100 0.142 0.000 0.968 42 R CB -1.675 28.716 30.300 0.151 0.000 0.863 42 R HN 0.671 nan 8.270 nan 0.000 0.444 43 H N 0.630 119.739 119.070 0.065 0.000 2.293 43 H HA -0.008 4.548 4.556 0.001 0.000 0.300 43 H C 1.385 176.748 175.328 0.058 0.000 1.082 43 H CA 1.902 57.983 56.048 0.055 0.000 1.308 43 H CB 0.068 29.858 29.762 0.047 0.000 1.375 43 H HN 0.161 nan 8.280 nan 0.000 0.495 44 A N 0.473 123.464 122.820 0.286 0.000 2.239 44 A HA -0.019 4.302 4.320 0.001 0.000 0.209 44 A C 0.571 178.230 177.584 0.124 0.000 1.171 44 A CA 0.767 52.934 52.037 0.215 0.000 0.768 44 A CB -0.316 18.805 19.000 0.200 0.000 0.790 44 A HN 0.688 nan 8.150 nan 0.000 0.478 45 E N -1.607 118.655 120.200 0.103 0.000 2.442 45 E HA -0.157 4.193 4.350 0.001 0.000 0.256 45 E C 0.523 177.217 176.600 0.157 0.000 1.095 45 E CA 0.153 56.628 56.400 0.126 0.000 0.747 45 E CB -2.053 27.723 29.700 0.125 0.000 1.310 45 E HN 0.707 nan 8.360 nan 0.000 0.396 46 G N -0.590 108.272 108.800 0.104 0.000 2.488 46 G HA2 0.454 4.415 3.960 0.001 0.000 0.318 46 G HA3 0.454 4.415 3.960 0.001 0.000 0.318 46 G C 0.822 175.735 174.900 0.022 0.000 1.188 46 G CA -0.454 44.675 45.100 0.049 0.000 0.944 46 G HN 0.052 nan 8.290 nan 0.000 0.495 47 V N -0.007 119.880 119.914 -0.046 0.000 3.565 47 V HA 0.421 4.542 4.120 0.001 0.000 0.260 47 V C 1.290 177.344 176.094 -0.066 0.000 1.231 47 V CA 1.113 63.383 62.300 -0.050 0.000 1.100 47 V CB -0.104 31.655 31.823 -0.108 0.000 0.807 47 V HN 1.018 nan 8.190 nan 0.000 0.454 48 G N -0.442 108.308 108.800 -0.084 0.000 2.608 48 G HA2 0.631 4.591 3.960 0.001 0.000 0.291 48 G HA3 0.631 4.591 3.960 0.001 0.000 0.291 48 G C -2.420 172.422 174.900 -0.097 0.000 1.425 48 G CA -0.431 44.606 45.100 -0.106 0.000 0.787 48 G HN -0.028 nan 8.290 nan 0.000 0.484 49 L N -0.395 120.749 121.223 -0.132 0.000 2.612 49 L HA 0.848 5.188 4.340 0.001 0.000 0.256 49 L C -0.698 176.109 176.870 -0.106 0.000 0.949 49 L CA -0.408 54.374 54.840 -0.097 0.000 0.867 49 L CB 1.986 43.978 42.059 -0.112 0.000 1.417 49 L HN 1.423 nan 8.230 nan 0.000 0.414 50 A N 2.581 125.377 122.820 -0.040 0.000 2.355 50 A HA 0.782 5.103 4.320 0.001 0.000 0.317 50 A C 0.903 178.487 177.584 -0.001 0.000 1.094 50 A CA -0.007 52.014 52.037 -0.026 0.000 0.764 50 A CB 1.414 20.423 19.000 0.015 0.000 1.230 50 A HN 1.428 nan 8.150 nan 0.000 0.448 51 A N 3.997 126.809 122.820 -0.014 0.000 1.909 51 A HA -0.153 4.168 4.320 0.001 0.000 0.221 51 A C 0.145 177.734 177.584 0.008 0.000 1.223 51 A CA 2.542 54.576 52.037 -0.004 0.000 0.658 51 A CB -1.723 17.284 19.000 0.011 0.000 0.831 51 A HN 0.657 nan 8.150 nan 0.000 0.462 52 P HA -0.216 nan 4.420 nan 0.000 0.216 52 P C 1.320 178.626 177.300 0.010 0.000 1.150 52 P CA 1.783 64.889 63.100 0.011 0.000 0.843 52 P CB -0.285 31.420 31.700 0.008 0.000 0.787 53 Q N -0.288 119.533 119.800 0.035 0.000 2.308 53 Q HA -0.138 4.202 4.340 0.001 0.000 0.209 53 Q C 1.955 177.967 176.000 0.019 0.000 0.985 53 Q CA 1.242 57.069 55.803 0.040 0.000 0.881 53 Q CB -0.536 28.259 28.738 0.095 0.000 0.917 53 Q HN 0.455 nan 8.270 nan 0.000 0.443 54 I N -6.570 114.005 120.570 0.010 0.000 4.082 54 I HA 0.458 4.628 4.170 0.001 0.000 0.337 54 I C 0.937 177.054 176.117 0.000 0.000 1.352 54 I CA 0.363 61.664 61.300 0.002 0.000 1.097 54 I CB 0.956 38.953 38.000 -0.005 0.000 1.048 54 I HN 0.070 nan 8.210 nan 0.000 0.393 55 G N 2.152 110.952 108.800 0.001 0.000 2.192 55 G HA2 -0.129 3.831 3.960 0.001 0.000 0.193 55 G HA3 -0.129 3.831 3.960 0.001 0.000 0.193 55 G C -0.375 174.528 174.900 0.004 0.000 0.999 55 G CA -0.338 44.762 45.100 0.000 0.000 0.659 55 G HN 0.224 nan 8.290 nan 0.000 0.503 56 I N 1.176 121.751 120.570 0.007 0.000 2.362 56 I HA 0.509 4.680 4.170 0.001 0.000 0.289 56 I C 0.217 176.344 176.117 0.016 0.000 0.994 56 I CA -0.995 60.313 61.300 0.015 0.000 1.158 56 I CB 1.634 39.647 38.000 0.021 0.000 1.315 56 I HN -0.050 nan 8.210 nan 0.000 0.451 57 L N 7.721 128.954 121.223 0.015 0.000 2.423 57 L HA 0.319 4.660 4.340 0.001 0.000 0.249 57 L C 0.049 176.932 176.870 0.022 0.000 1.276 57 L CA 0.199 55.047 54.840 0.013 0.000 1.199 57 L CB -1.094 40.968 42.059 0.006 0.000 1.407 57 L HN 0.318 nan 8.230 nan 0.000 0.410 58 K N 1.165 121.583 120.400 0.030 0.000 2.427 58 K HA 0.329 4.650 4.320 0.001 0.000 0.252 58 K C -0.410 176.214 176.600 0.041 0.000 0.931 58 K CA -0.566 55.747 56.287 0.043 0.000 0.793 58 K CB 2.183 34.725 32.500 0.071 0.000 1.211 58 K HN 0.252 nan 8.250 nan 0.000 0.426 59 Q N 2.825 122.648 119.800 0.039 0.000 2.736 59 Q HA 0.169 4.510 4.340 0.001 0.000 0.234 59 Q C -0.197 175.831 176.000 0.047 0.000 1.354 59 Q CA 0.501 56.323 55.803 0.031 0.000 0.891 59 Q CB -0.505 28.250 28.738 0.028 0.000 1.665 59 Q HN 0.321 nan 8.270 nan 0.000 0.563 60 I N 1.631 122.223 120.570 0.036 0.000 2.447 60 I HA 0.375 4.545 4.170 0.001 0.000 0.287 60 I C -0.528 175.571 176.117 -0.030 0.000 1.023 60 I CA -0.956 60.367 61.300 0.039 0.000 1.083 60 I CB 1.870 39.912 38.000 0.070 0.000 1.245 60 I HN 0.068 nan 8.210 nan 0.000 0.434 61 V N 6.625 126.501 119.914 -0.064 0.000 2.864 61 V HA 0.585 4.705 4.120 0.001 0.000 0.314 61 V C -0.424 175.564 176.094 -0.177 0.000 1.073 61 V CA -0.788 61.431 62.300 -0.136 0.000 0.956 61 V CB 2.728 34.441 31.823 -0.184 0.000 1.023 61 V HN 0.386 nan 8.190 nan 0.000 0.435 62 V N 3.522 123.287 119.914 -0.249 0.000 2.569 62 V HA 0.661 4.782 4.120 0.001 0.000 0.301 62 V C -0.487 175.421 176.094 -0.309 0.000 1.044 62 V CA -0.466 61.597 62.300 -0.395 0.000 0.874 62 V CB 1.996 33.379 31.823 -0.733 0.000 1.002 62 V HN 0.817 nan 8.190 nan 0.000 0.424 63 V N 1.196 121.003 119.914 -0.177 0.000 3.074 63 V HA 1.141 5.262 4.120 0.001 0.000 0.314 63 V C 0.013 176.144 176.094 0.062 0.000 1.117 63 V CA -0.496 61.770 62.300 -0.056 0.000 1.014 63 V CB 1.881 33.716 31.823 0.020 0.000 1.057 63 V HN 1.638 nan 8.190 nan 0.000 0.438 64 G N 1.069 109.915 108.800 0.077 0.000 2.163 64 G HA2 0.518 4.479 3.960 0.001 0.000 0.191 64 G HA3 0.518 4.479 3.960 0.001 0.000 0.191 64 G C -0.688 174.283 174.900 0.118 0.000 1.517 64 G CA -0.159 45.022 45.100 0.135 0.000 1.024 64 G HN 1.989 nan 8.290 nan 0.000 0.664 65 S N 0.000 115.759 115.700 0.098 0.000 2.774 65 S HA 0.846 5.317 4.470 0.001 0.000 0.297 65 S C 0.480 175.128 174.600 0.080 0.000 1.143 65 S CA 0.625 58.883 58.200 0.097 0.000 1.090 65 S CB 1.647 64.908 63.200 0.102 0.000 1.019 65 S HN 1.618 nan 8.310 nan 0.000 0.482 66 E N 2.701 122.945 120.200 0.073 0.000 2.726 66 E HA 0.276 4.626 4.350 0.001 0.000 0.329 66 E C 0.820 177.445 176.600 0.043 0.000 0.595 66 E CA 0.372 56.803 56.400 0.052 0.000 1.965 66 E CB -1.385 28.342 29.700 0.044 0.000 1.717 66 E HN 1.089 nan 8.360 nan 0.000 0.531 67 D N 0.149 120.570 120.400 0.035 0.000 2.380 67 D HA 0.386 5.026 4.640 0.001 0.000 0.270 67 D C 0.479 176.798 176.300 0.031 0.000 1.363 67 D CA 0.492 54.507 54.000 0.025 0.000 1.057 67 D CB -1.994 38.816 40.800 0.017 0.000 1.096 67 D HN 0.843 nan 8.370 nan 0.000 0.524 68 N N 0.710 119.430 118.700 0.033 0.000 2.944 68 N HA 0.351 5.091 4.740 0.001 0.000 0.288 68 N C 1.491 177.014 175.510 0.022 0.000 1.334 68 N CA 0.910 53.987 53.050 0.046 0.000 1.063 68 N CB -0.993 37.515 38.487 0.034 0.000 1.386 68 N HN 0.914 nan 8.380 nan 0.000 0.552 69 E N -0.887 119.317 120.200 0.006 0.000 2.358 69 E HA 0.042 4.393 4.350 0.001 0.000 0.195 69 E C 2.279 178.841 176.600 -0.063 0.000 1.010 69 E CA 1.219 57.605 56.400 -0.023 0.000 0.856 69 E CB -0.709 28.979 29.700 -0.021 0.000 0.795 69 E HN 0.989 nan 8.360 nan 0.000 0.504 70 R N -0.391 120.070 120.500 -0.064 0.000 2.046 70 R HA 0.270 4.610 4.340 0.001 0.000 0.223 70 R C 0.626 176.686 176.300 -0.400 0.000 1.179 70 R CA 1.295 57.258 56.100 -0.229 0.000 0.952 70 R CB -0.493 29.742 30.300 -0.109 0.000 0.843 70 R HN 0.536 nan 8.270 nan 0.000 0.439 71 Y N 0.623 120.924 120.300 0.001 0.000 2.328 71 Y HA 0.362 4.912 4.550 0.001 0.000 0.333 71 Y C -1.503 174.382 175.900 -0.025 0.000 0.958 71 Y CA -2.798 55.301 58.100 -0.002 0.000 1.167 71 Y CB 2.138 40.611 38.460 0.022 0.000 1.151 71 Y HN 0.183 nan 8.280 nan 0.000 0.470 72 P HA -0.075 nan 4.420 nan 0.000 0.206 72 P C 1.614 178.917 177.300 0.004 0.000 1.212 72 P CA 1.457 64.570 63.100 0.022 0.000 0.919 72 P CB 0.028 31.728 31.700 -0.000 0.000 0.755 73 G N 0.237 109.041 108.800 0.008 0.000 3.088 73 G HA2 -0.169 3.792 3.960 0.001 0.000 0.219 73 G HA3 -0.169 3.792 3.960 0.001 0.000 0.219 73 G C 0.588 175.452 174.900 -0.059 0.000 1.098 73 G CA 1.406 46.497 45.100 -0.014 0.000 0.694 73 G HN 0.627 nan 8.290 nan 0.000 0.631 74 T N -3.372 111.109 114.554 -0.120 0.000 2.916 74 T HA 0.625 4.976 4.350 0.001 0.000 0.292 74 T C -2.655 171.862 174.700 -0.305 0.000 1.055 74 T CA -1.857 60.037 62.100 -0.344 0.000 1.009 74 T CB 2.807 71.218 68.868 -0.762 0.000 1.118 74 T HN -0.157 nan 8.240 nan 0.000 0.497 75 P HA 0.280 nan 4.420 nan 0.000 0.278 75 P C -0.737 176.495 177.300 -0.113 0.000 1.268 75 P CA -0.212 62.784 63.100 -0.174 0.000 0.813 75 P CB 0.223 31.853 31.700 -0.117 0.000 1.180 76 D N -1.111 119.274 120.400 -0.025 0.000 2.198 76 D HA 0.400 5.041 4.640 0.001 0.000 0.247 76 D C -0.995 175.334 176.300 0.049 0.000 1.010 76 D CA -0.122 53.888 54.000 0.016 0.000 0.880 76 D CB 1.064 41.874 40.800 0.017 0.000 1.209 76 D HN -0.160 nan 8.370 nan 0.000 0.451 77 V N 3.954 123.909 119.914 0.068 0.000 2.376 77 V HA 0.320 4.441 4.120 0.001 0.000 0.287 77 V C -2.173 173.961 176.094 0.067 0.000 1.015 77 V CA -1.571 60.765 62.300 0.060 0.000 0.834 77 V CB 1.667 33.524 31.823 0.058 0.000 1.001 77 V HN 0.425 nan 8.190 nan 0.000 0.428 78 P HA 0.122 nan 4.420 nan 0.000 0.268 78 P C -0.076 177.288 177.300 0.106 0.000 1.205 78 P CA -0.135 63.011 63.100 0.075 0.000 0.771 78 P CB 0.916 32.655 31.700 0.065 0.000 0.858 79 E N 1.971 122.244 120.200 0.121 0.000 2.452 79 E HA 0.097 4.447 4.350 0.001 0.000 0.261 79 E C 0.454 177.167 176.600 0.188 0.000 0.987 79 E CA 0.657 57.174 56.400 0.196 0.000 0.926 79 E CB 0.335 30.108 29.700 0.122 0.000 0.934 79 E HN 0.373 nan 8.360 nan 0.000 0.452 80 R N 2.301 122.954 120.500 0.254 0.000 2.739 80 R HA 0.270 4.610 4.340 0.001 0.000 0.266 80 R C -2.064 174.329 176.300 0.155 0.000 1.044 80 R CA -0.627 55.580 56.100 0.178 0.000 0.885 80 R CB 0.658 31.007 30.300 0.081 0.000 1.260 80 R HN 0.349 nan 8.270 nan 0.000 0.477 81 I N 4.231 124.900 120.570 0.165 0.000 2.354 81 I HA 0.408 4.579 4.170 0.001 0.000 0.292 81 I C -0.425 175.761 176.117 0.115 0.000 0.989 81 I CA -0.508 60.874 61.300 0.136 0.000 1.188 81 I CB 1.693 39.823 38.000 0.216 0.000 1.342 81 I HN 0.371 nan 8.210 nan 0.000 0.457 82 I N 7.506 128.077 120.570 0.001 0.000 2.389 82 I HA 0.452 4.623 4.170 0.001 0.000 0.288 82 I C -0.506 175.653 176.117 0.070 0.000 0.999 82 I CA -0.509 60.769 61.300 -0.037 0.000 1.129 82 I CB 1.154 38.928 38.000 -0.377 0.000 1.288 82 I HN 0.322 nan 8.210 nan 0.000 0.444 83 L N 5.650 126.992 121.223 0.198 0.000 2.386 83 L HA 0.457 4.797 4.340 0.001 0.000 0.271 83 L C 0.333 177.291 176.870 0.148 0.000 0.993 83 L CA -0.732 54.202 54.840 0.157 0.000 0.819 83 L CB 1.658 43.822 42.059 0.175 0.000 1.294 83 L HN 0.640 nan 8.230 nan 0.000 0.414 84 N N 1.315 120.069 118.700 0.090 0.000 2.705 84 N HA -0.139 4.601 4.740 0.001 0.000 0.255 84 N C -2.454 173.113 175.510 0.095 0.000 1.008 84 N CA -0.348 52.746 53.050 0.073 0.000 0.742 84 N CB -1.026 37.499 38.487 0.064 0.000 0.906 84 N HN 0.410 nan 8.380 nan 0.000 0.541 85 P HA 0.199 nan 4.420 nan 0.000 0.275 85 P C -0.435 176.892 177.300 0.045 0.000 1.228 85 P CA 0.006 63.144 63.100 0.064 0.000 0.786 85 P CB 1.508 33.167 31.700 -0.068 0.000 0.927 86 V N 4.315 124.271 119.914 0.070 0.000 2.567 86 V HA 0.367 4.487 4.120 0.001 0.000 0.298 86 V C 0.332 176.457 176.094 0.052 0.000 1.047 86 V CA -0.468 61.862 62.300 0.050 0.000 0.880 86 V CB 1.600 33.459 31.823 0.059 0.000 1.009 86 V HN 0.442 nan 8.190 nan 0.000 0.429 87 I N 3.059 123.643 120.570 0.023 0.000 2.607 87 I HA 0.726 4.897 4.170 0.001 0.000 0.305 87 I C -0.040 176.090 176.117 0.022 0.000 0.995 87 I CA -0.288 61.026 61.300 0.023 0.000 1.148 87 I CB 2.450 40.449 38.000 -0.001 0.000 1.323 87 I HN 0.544 nan 8.210 nan 0.000 0.461 88 T N 4.422 118.991 114.554 0.026 0.000 3.109 88 T HA 0.335 4.685 4.350 0.001 0.000 0.311 88 T C -2.655 172.055 174.700 0.016 0.000 1.011 88 T CA -1.078 61.034 62.100 0.020 0.000 1.026 88 T CB 2.033 70.918 68.868 0.028 0.000 1.047 88 T HN 0.202 nan 8.240 nan 0.000 0.448 89 P HA 0.336 nan 4.420 nan 0.000 0.271 89 P C 0.147 177.452 177.300 0.008 0.000 1.218 89 P CA -0.300 62.802 63.100 0.003 0.000 0.780 89 P CB 0.762 32.460 31.700 -0.004 0.000 0.901 90 L N -0.067 121.161 121.223 0.008 0.000 2.672 90 L HA 0.240 4.580 4.340 0.001 0.000 0.236 90 L C 1.047 177.922 176.870 0.008 0.000 1.092 90 L CA 0.588 55.435 54.840 0.012 0.000 0.887 90 L CB 0.398 42.467 42.059 0.017 0.000 1.168 90 L HN 0.398 nan 8.230 nan 0.000 0.502 91 T N -1.751 112.805 114.554 0.004 0.000 2.864 91 T HA 0.271 4.621 4.350 0.001 0.000 0.299 91 T C 0.011 174.711 174.700 -0.000 0.000 1.166 91 T CA -0.534 61.568 62.100 0.003 0.000 1.007 91 T CB 1.808 70.679 68.868 0.004 0.000 1.219 91 T HN -0.246 nan 8.240 nan 0.000 0.506 92 K N 1.324 121.724 120.400 0.001 0.000 2.404 92 K HA 0.185 4.505 4.320 0.001 0.000 0.194 92 K C -0.207 176.393 176.600 -0.001 0.000 1.023 92 K CA 0.033 56.319 56.287 -0.001 0.000 1.094 92 K CB 0.145 32.645 32.500 0.000 0.000 0.841 92 K HN 0.568 nan 8.250 nan 0.000 0.523 93 D N 1.797 122.198 120.400 0.001 0.000 2.372 93 D HA 0.035 4.675 4.640 0.001 0.000 0.243 93 D C 0.422 176.722 176.300 -0.001 0.000 1.121 93 D CA 0.530 54.532 54.000 0.004 0.000 0.898 93 D CB 1.407 42.212 40.800 0.008 0.000 1.202 93 D HN 0.109 nan 8.370 nan 0.000 0.428 94 T N -1.951 112.605 114.554 0.003 0.000 2.908 94 T HA 0.617 4.968 4.350 0.001 0.000 0.290 94 T C -0.389 174.317 174.700 0.009 0.000 1.034 94 T CA -0.859 61.238 62.100 -0.005 0.000 1.010 94 T CB 1.452 70.313 68.868 -0.013 0.000 1.068 94 T HN 0.056 nan 8.240 nan 0.000 0.481 95 S N 0.958 116.658 115.700 0.001 0.000 2.659 95 S HA 0.691 5.161 4.470 0.001 0.000 0.312 95 S C 0.531 175.136 174.600 0.008 0.000 1.114 95 S CA -0.882 57.340 58.200 0.037 0.000 1.063 95 S CB 1.256 64.493 63.200 0.060 0.000 0.996 95 S HN 1.158 nan 8.310 nan 0.000 0.478 96 G N 1.390 110.206 108.800 0.025 0.000 2.569 96 G HA2 0.636 4.597 3.960 0.001 0.000 0.249 96 G HA3 0.636 4.597 3.960 0.001 0.000 0.249 96 G C -1.040 173.840 174.900 -0.033 0.000 1.216 96 G CA -0.068 44.921 45.100 -0.186 0.000 0.845 96 G HN 0.539 nan 8.290 nan 0.000 0.568 97 F N -0.776 118.870 119.950 -0.507 0.000 2.704 97 F HA 0.344 4.872 4.527 0.001 0.000 0.312 97 F C -1.671 174.002 175.800 -0.211 0.000 1.108 97 F CA -1.121 56.789 58.000 -0.150 0.000 1.005 97 F CB 1.393 40.331 39.000 -0.104 0.000 1.277 97 F HN 0.516 nan 8.300 nan 0.000 0.445 98 W N 4.961 126.338 121.300 0.128 0.000 2.367 98 W HA 0.435 5.095 4.660 0.001 0.000 0.329 98 W C -0.172 176.449 176.519 0.171 0.000 1.066 98 W CA -0.183 57.260 57.345 0.162 0.000 1.435 98 W CB 0.619 30.132 29.460 0.087 0.000 1.296 98 W HN 0.316 nan 8.180 nan 0.000 0.401 99 E N 1.403 121.660 120.200 0.096 0.000 2.318 99 E HA 0.685 5.035 4.350 0.001 0.000 0.265 99 E C 0.283 176.625 176.600 -0.429 0.000 1.069 99 E CA -0.635 55.630 56.400 -0.224 0.000 0.893 99 E CB 1.350 30.784 29.700 -0.443 0.000 1.076 99 E HN 0.476 nan 8.360 nan 0.000 0.414 100 G N 0.360 108.913 108.800 -0.412 0.000 2.740 100 G HA2 0.390 4.350 3.960 0.001 0.000 0.296 100 G HA3 0.390 4.350 3.960 0.001 0.000 0.296 100 G C -1.411 173.449 174.900 -0.067 0.000 1.439 100 G CA -0.378 44.602 45.100 -0.201 0.000 1.066 100 G HN 0.588 nan 8.290 nan 0.000 0.527 101 C N 3.071 122.540 119.300 0.283 0.000 2.391 101 C HA 0.541 5.002 4.460 0.001 0.000 0.339 101 C C 1.925 177.090 174.990 0.292 0.000 1.205 101 C CA -0.710 58.561 59.018 0.422 0.000 1.937 101 C CB 0.419 28.564 27.740 0.676 0.000 2.341 101 C HN 0.765 nan 8.230 nan 0.000 0.516 102 L N 2.853 124.227 121.223 0.252 0.000 2.201 102 L HA -0.047 4.294 4.340 0.001 0.000 0.212 102 L C 2.381 179.346 176.870 0.158 0.000 1.105 102 L CA 1.216 56.162 54.840 0.177 0.000 0.775 102 L CB -0.227 41.921 42.059 0.149 0.000 0.913 102 L HN 0.778 nan 8.230 nan 0.000 0.440 103 S N -1.206 114.593 115.700 0.166 0.000 2.522 103 S HA 0.042 4.513 4.470 0.001 0.000 0.227 103 S C 0.786 175.447 174.600 0.102 0.000 0.986 103 S CA 0.247 58.503 58.200 0.094 0.000 0.929 103 S CB 0.303 63.514 63.200 0.018 0.000 0.769 103 S HN 0.097 nan 8.310 nan 0.000 0.529 104 V N 4.239 124.255 119.914 0.170 0.000 2.320 104 V HA 0.253 4.374 4.120 0.001 0.000 0.257 104 V C -2.489 173.722 176.094 0.195 0.000 0.996 104 V CA -2.004 60.400 62.300 0.173 0.000 0.928 104 V CB 0.533 32.487 31.823 0.217 0.000 1.169 104 V HN 0.164 nan 8.190 nan 0.000 0.475 105 P HA 0.122 nan 4.420 nan 0.000 0.265 105 P C 0.982 178.371 177.300 0.149 0.000 1.193 105 P CA 1.306 64.493 63.100 0.145 0.000 0.765 105 P CB 1.109 32.883 31.700 0.124 0.000 0.823 106 G N 2.053 110.944 108.800 0.151 0.000 2.153 106 G HA2 -0.246 3.715 3.960 0.001 0.000 0.252 106 G HA3 -0.246 3.715 3.960 0.001 0.000 0.252 106 G C -0.030 174.949 174.900 0.131 0.000 0.994 106 G CA 0.304 45.506 45.100 0.170 0.000 0.698 106 G HN 0.551 nan 8.290 nan 0.000 0.521 107 M N -1.228 118.425 119.600 0.089 0.000 2.433 107 M HA 0.623 5.103 4.480 0.001 0.000 0.290 107 M C 0.010 176.441 176.300 0.219 0.000 1.173 107 M CA -0.739 54.564 55.300 0.005 0.000 0.905 107 M CB 2.459 34.939 32.600 -0.199 0.000 1.692 107 M HN 0.104 nan 8.290 nan 0.000 0.462 108 R N -0.027 120.626 120.500 0.255 0.000 2.854 108 R HA 0.915 5.255 4.340 0.001 0.000 0.271 108 R C -0.698 176.039 176.300 0.727 0.000 0.994 108 R CA -0.911 55.438 56.100 0.417 0.000 0.945 108 R CB 2.648 33.172 30.300 0.373 0.000 1.194 108 R HN 0.933 nan 8.270 nan 0.000 0.476 109 G N 0.495 109.687 108.800 0.653 0.000 2.733 109 G HA2 0.268 4.229 3.960 0.001 0.000 0.297 109 G HA3 0.268 4.229 3.960 0.001 0.000 0.297 109 G C -2.157 172.739 174.900 -0.005 0.000 1.422 109 G CA -0.460 44.971 45.100 0.552 0.000 0.942 109 G HN 0.437 nan 8.290 nan 0.000 0.510 110 Y N 1.909 121.817 120.300 -0.654 0.000 2.393 110 Y HA 0.505 5.056 4.550 0.001 0.000 0.338 110 Y C -0.238 175.452 175.900 -0.350 0.000 1.029 110 Y CA -0.112 57.459 58.100 -0.882 0.000 1.239 110 Y CB 1.018 38.803 38.460 -1.124 0.000 1.170 110 Y HN 0.310 nan 8.280 nan 0.000 0.515 111 V N 6.435 125.927 119.914 -0.703 0.000 2.577 111 V HA 0.300 4.421 4.120 0.001 0.000 0.303 111 V C -0.890 174.907 176.094 -0.495 0.000 1.042 111 V CA -1.202 60.836 62.300 -0.437 0.000 0.872 111 V CB 1.787 33.504 31.823 -0.176 0.000 0.998 111 V HN 0.664 nan 8.190 nan 0.000 0.423 112 E N 4.479 124.459 120.200 -0.367 0.000 2.134 112 E HA 0.637 4.988 4.350 0.001 0.000 0.278 112 E C -0.694 175.822 176.600 -0.139 0.000 0.959 112 E CA -0.605 55.646 56.400 -0.248 0.000 0.783 112 E CB 2.007 31.609 29.700 -0.164 0.000 1.095 112 E HN 0.535 nan 8.360 nan 0.000 0.399 113 R N 2.893 123.325 120.500 -0.114 0.000 2.892 113 R HA 0.449 4.789 4.340 0.001 0.000 0.265 113 R C -2.560 173.703 176.300 -0.063 0.000 1.025 113 R CA -2.198 53.852 56.100 -0.083 0.000 0.982 113 R CB 1.129 31.373 30.300 -0.095 0.000 1.185 113 R HN 0.299 nan 8.270 nan 0.000 0.484 114 P HA 0.020 nan 4.420 nan 0.000 0.270 114 P C -0.497 176.779 177.300 -0.041 0.000 1.223 114 P CA -0.011 63.068 63.100 -0.035 0.000 0.785 114 P CB 0.522 32.205 31.700 -0.027 0.000 0.923 115 N N -0.664 118.019 118.700 -0.027 0.000 2.204 115 N HA 0.073 4.813 4.740 0.001 0.000 0.219 115 N C -0.250 175.246 175.510 -0.024 0.000 1.151 115 N CA -0.049 52.983 53.050 -0.030 0.000 0.867 115 N CB 0.278 38.758 38.487 -0.011 0.000 1.043 115 N HN 0.304 nan 8.380 nan 0.000 0.516 116 Q N 0.880 120.670 119.800 -0.017 0.000 2.295 116 Q HA 0.455 4.796 4.340 0.001 0.000 0.259 116 Q C -1.489 174.511 176.000 0.000 0.000 0.966 116 Q CA -0.618 55.181 55.803 -0.005 0.000 0.763 116 Q CB 1.891 30.631 28.738 0.003 0.000 1.283 116 Q HN 0.475 nan 8.270 nan 0.000 0.445 117 I N -0.871 119.702 120.570 0.006 0.000 2.865 117 I HA 0.672 4.842 4.170 0.001 0.000 0.302 117 I C -1.056 175.090 176.117 0.047 0.000 1.140 117 I CA -1.269 60.043 61.300 0.019 0.000 1.021 117 I CB 2.393 40.399 38.000 0.010 0.000 1.233 117 I HN 0.401 nan 8.210 nan 0.000 0.427 118 R N 5.585 126.120 120.500 0.058 0.000 2.239 118 R HA 0.610 4.951 4.340 0.001 0.000 0.332 118 R C -1.245 175.124 176.300 0.115 0.000 0.988 118 R CA -0.551 55.603 56.100 0.092 0.000 0.859 118 R CB 1.231 31.577 30.300 0.077 0.000 1.148 118 R HN 0.925 nan 8.270 nan 0.000 0.482 119 M N 3.517 123.221 119.600 0.174 0.000 2.472 119 M HA 0.320 4.800 4.480 0.001 0.000 0.331 119 M C -1.282 175.287 176.300 0.450 0.000 1.170 119 M CA -0.352 55.072 55.300 0.207 0.000 1.009 119 M CB 1.852 34.475 32.600 0.039 0.000 1.672 119 M HN 0.616 nan 8.290 nan 0.000 0.453 120 Q N 4.471 124.526 119.800 0.425 0.000 2.292 120 Q HA 0.477 4.818 4.340 0.001 0.000 0.270 120 Q C -1.685 174.624 176.000 0.516 0.000 1.024 120 Q CA -0.564 55.493 55.803 0.423 0.000 0.768 120 Q CB 1.713 30.559 28.738 0.180 0.000 1.250 120 Q HN 0.861 nan 8.270 nan 0.000 0.447 121 W N 1.953 123.305 121.300 0.087 0.000 4.015 121 W HA 0.819 5.480 4.660 0.001 0.000 0.390 121 W C -1.324 175.300 176.519 0.175 0.000 1.178 121 W CA -1.134 56.258 57.345 0.077 0.000 0.972 121 W CB 1.352 30.805 29.460 -0.011 0.000 1.819 121 W HN 0.461 nan 8.180 nan 0.000 0.630 122 M N 2.712 122.495 119.600 0.304 0.000 2.449 122 M HA 0.151 4.631 4.480 0.001 0.000 0.291 122 M C -2.000 174.490 176.300 0.316 0.000 1.148 122 M CA -0.533 54.867 55.300 0.167 0.000 0.925 122 M CB 1.747 34.398 32.600 0.085 0.000 1.767 122 M HN 0.650 nan 8.290 nan 0.000 0.503 123 D N 2.293 122.880 120.400 0.311 0.000 2.440 123 D HA 0.295 4.936 4.640 0.001 0.000 0.258 123 D C 0.338 176.774 176.300 0.225 0.000 1.092 123 D CA -0.276 53.918 54.000 0.322 0.000 1.016 123 D CB 0.574 41.610 40.800 0.393 0.000 1.141 123 D HN 0.681 nan 8.370 nan 0.000 0.552 124 E N -0.124 120.228 120.200 0.254 0.000 2.284 124 E HA -0.213 4.137 4.350 0.001 0.000 0.200 124 E C 1.123 177.818 176.600 0.158 0.000 1.008 124 E CA 1.451 58.011 56.400 0.266 0.000 0.829 124 E CB -0.252 29.621 29.700 0.289 0.000 0.744 124 E HN 0.276 nan 8.360 nan 0.000 0.491 125 K N -1.156 119.319 120.400 0.124 0.000 2.361 125 K HA 0.228 4.548 4.320 0.001 0.000 0.196 125 K C 1.266 177.875 176.600 0.015 0.000 1.039 125 K CA 0.739 57.065 56.287 0.064 0.000 1.001 125 K CB 0.438 32.975 32.500 0.061 0.000 0.795 125 K HN 0.268 nan 8.250 nan 0.000 0.495 126 G N 0.247 109.055 108.800 0.013 0.000 2.179 126 G HA2 -0.223 3.737 3.960 0.001 0.000 0.220 126 G HA3 -0.223 3.737 3.960 0.001 0.000 0.220 126 G C -0.360 174.480 174.900 -0.100 0.000 0.990 126 G CA -0.436 44.641 45.100 -0.038 0.000 0.646 126 G HN 0.224 nan 8.290 nan 0.000 0.517 127 N N 1.562 120.178 118.700 -0.139 0.000 2.497 127 N HA 0.516 5.257 4.740 0.001 0.000 0.268 127 N C 0.416 175.608 175.510 -0.530 0.000 1.171 127 N CA 0.987 53.822 53.050 -0.358 0.000 0.948 127 N CB 0.978 39.190 38.487 -0.459 0.000 1.069 127 N HN 0.928 nan 8.380 nan 0.000 0.460 128 Q N 2.594 122.065 119.800 -0.548 0.000 2.290 128 Q HA 0.528 4.868 4.340 0.001 0.000 0.259 128 Q C -0.762 174.806 176.000 -0.720 0.000 0.941 128 Q CA -0.548 54.968 55.803 -0.479 0.000 0.912 128 Q CB 0.480 29.068 28.738 -0.250 0.000 1.244 128 Q HN 0.534 nan 8.270 nan 0.000 0.441 129 F N 0.607 120.139 119.950 -0.697 0.000 2.525 129 F HA 0.744 5.272 4.527 0.001 0.000 0.346 129 F C 0.663 176.132 175.800 -0.552 0.000 1.072 129 F CA -0.854 56.662 58.000 -0.807 0.000 1.033 129 F CB 2.090 40.129 39.000 -1.602 0.000 1.324 129 F HN 0.599 nan 8.300 nan 0.000 0.491 130 D N 0.610 120.944 120.400 -0.110 0.000 2.914 130 D HA 0.107 4.747 4.640 0.001 0.000 0.236 130 D C -1.243 175.143 176.300 0.143 0.000 1.405 130 D CA -0.058 53.979 54.000 0.061 0.000 0.900 130 D CB 0.136 40.947 40.800 0.020 0.000 1.518 130 D HN 0.698 nan 8.370 nan 0.000 0.548 131 E N -0.101 120.273 120.200 0.290 0.000 2.299 131 E HA 0.496 4.846 4.350 0.001 0.000 0.260 131 E C -0.311 176.430 176.600 0.236 0.000 0.944 131 E CA -1.055 55.499 56.400 0.256 0.000 0.815 131 E CB 2.057 31.944 29.700 0.312 0.000 1.252 131 E HN 0.149 nan 8.360 nan 0.000 0.418 132 T N 0.999 115.648 114.554 0.158 0.000 2.749 132 T HA 0.429 4.779 4.350 0.001 0.000 0.287 132 T C -0.452 174.305 174.700 0.094 0.000 0.970 132 T CA -0.731 61.438 62.100 0.114 0.000 0.980 132 T CB 0.094 69.008 68.868 0.077 0.000 0.924 132 T HN 0.231 nan 8.240 nan 0.000 0.456 133 I N 4.844 125.458 120.570 0.073 0.000 2.607 133 I HA 0.614 4.785 4.170 0.001 0.000 0.305 133 I C -0.060 176.045 176.117 -0.020 0.000 0.995 133 I CA -0.686 60.626 61.300 0.020 0.000 1.148 133 I CB 1.715 39.717 38.000 0.003 0.000 1.323 133 I HN 0.834 nan 8.210 nan 0.000 0.461 134 D N 1.558 121.926 120.400 -0.052 0.000 2.626 134 D HA 0.611 5.252 4.640 0.001 0.000 0.278 134 D C 0.018 176.276 176.300 -0.071 0.000 1.211 134 D CA -0.131 53.840 54.000 -0.049 0.000 0.903 134 D CB 1.357 42.148 40.800 -0.016 0.000 1.408 134 D HN 0.853 nan 8.370 nan 0.000 0.454 135 G N -0.494 108.278 108.800 -0.046 0.000 2.749 135 G HA2 -0.336 3.624 3.960 0.001 0.000 0.242 135 G HA3 -0.336 3.624 3.960 0.001 0.000 0.242 135 G C 0.574 175.440 174.900 -0.056 0.000 1.364 135 G CA 0.384 45.473 45.100 -0.018 0.000 0.888 135 G HN 0.855 nan 8.290 nan 0.000 0.566 136 Y N 0.994 121.201 120.300 -0.156 0.000 2.136 136 Y HA -0.352 4.198 4.550 0.001 0.000 0.271 136 Y C 2.935 178.625 175.900 -0.350 0.000 1.252 136 Y CA 3.319 61.268 58.100 -0.252 0.000 1.117 136 Y CB -0.225 38.121 38.460 -0.189 0.000 0.932 136 Y HN 0.622 nan 8.280 nan 0.000 0.512 137 K N -0.467 119.729 120.400 -0.340 0.000 2.009 137 K HA -0.232 4.089 4.320 0.001 0.000 0.210 137 K C 2.398 178.501 176.600 -0.827 0.000 1.049 137 K CA 1.395 57.258 56.287 -0.706 0.000 0.929 137 K CB -0.722 31.369 32.500 -0.681 0.000 0.714 137 K HN 0.438 nan 8.250 nan 0.000 0.440 138 A N 2.010 124.529 122.820 -0.502 0.000 1.917 138 A HA -0.206 4.115 4.320 0.001 0.000 0.219 138 A C 2.138 179.549 177.584 -0.289 0.000 1.182 138 A CA 1.510 53.363 52.037 -0.307 0.000 0.633 138 A CB -0.574 18.325 19.000 -0.170 0.000 0.819 138 A HN 0.144 nan 8.150 nan 0.000 0.448 139 I N -0.276 120.067 120.570 -0.378 0.000 2.076 139 I HA -0.206 3.964 4.170 0.001 0.000 0.237 139 I C 2.568 178.431 176.117 -0.425 0.000 1.059 139 I CA 1.386 62.443 61.300 -0.406 0.000 1.317 139 I CB -1.657 35.992 38.000 -0.586 0.000 1.037 139 I HN 0.170 nan 8.210 nan 0.000 0.398 140 V N 0.872 120.406 119.914 -0.634 0.000 2.220 140 V HA -0.367 3.754 4.120 0.001 0.000 0.250 140 V C 2.429 178.432 176.094 -0.152 0.000 1.056 140 V CA 2.139 64.151 62.300 -0.479 0.000 1.016 140 V CB -1.115 30.369 31.823 -0.565 0.000 0.639 140 V HN 0.320 nan 8.190 nan 0.000 0.446 141 Y N 0.075 120.188 120.300 -0.313 0.000 2.062 141 Y HA -0.407 4.144 4.550 0.001 0.000 0.276 141 Y C 2.920 178.690 175.900 -0.217 0.000 1.189 141 Y CA 1.887 59.824 58.100 -0.272 0.000 1.130 141 Y CB -0.362 37.922 38.460 -0.293 0.000 0.959 141 Y HN 0.375 nan 8.280 nan 0.000 0.499 142 Q N -0.980 118.810 119.800 -0.016 0.000 2.084 142 Q HA -0.267 4.074 4.340 0.001 0.000 0.202 142 Q C 1.994 177.951 176.000 -0.073 0.000 0.978 142 Q CA 1.769 57.539 55.803 -0.055 0.000 0.844 142 Q CB -0.392 28.306 28.738 -0.067 0.000 0.898 142 Q HN 0.600 nan 8.270 nan 0.000 0.426 143 H N 0.949 119.912 119.070 -0.179 0.000 2.267 143 H HA -0.151 4.406 4.556 0.001 0.000 0.297 143 H C 1.951 177.110 175.328 -0.282 0.000 1.080 143 H CA 1.946 57.874 56.048 -0.201 0.000 1.278 143 H CB 0.232 29.837 29.762 -0.262 0.000 1.365 143 H HN 0.119 nan 8.280 nan 0.000 0.489 144 E N 0.024 120.096 120.200 -0.213 0.000 2.031 144 E HA -0.206 4.144 4.350 0.001 0.000 0.193 144 E C 2.674 179.117 176.600 -0.261 0.000 0.994 144 E CA 1.113 57.316 56.400 -0.328 0.000 0.800 144 E CB -1.276 28.309 29.700 -0.190 0.000 0.752 144 E HN 0.545 nan 8.360 nan 0.000 0.447 145 C N 1.786 120.982 119.300 -0.173 0.000 2.403 145 C HA -0.181 4.279 4.460 0.001 0.000 0.279 145 C C 2.173 177.111 174.990 -0.087 0.000 1.269 145 C CA 1.058 60.002 59.018 -0.122 0.000 1.774 145 C CB -0.919 26.759 27.740 -0.103 0.000 1.993 145 C HN 0.295 nan 8.230 nan 0.000 0.496 146 D N -0.254 120.083 120.400 -0.106 0.000 2.104 146 D HA -0.132 4.509 4.640 0.001 0.000 0.194 146 D C 1.859 178.185 176.300 0.043 0.000 0.994 146 D CA 1.459 55.434 54.000 -0.042 0.000 0.830 146 D CB -0.649 40.119 40.800 -0.053 0.000 0.959 146 D HN 0.591 nan 8.370 nan 0.000 0.452 147 H N -0.182 118.790 119.070 -0.162 0.000 2.539 147 H HA -0.022 4.535 4.556 0.001 0.000 0.292 147 H C 1.927 177.205 175.328 -0.083 0.000 1.069 147 H CA 0.451 56.424 56.048 -0.125 0.000 1.244 147 H CB -0.331 29.354 29.762 -0.127 0.000 1.365 147 H HN 0.231 nan 8.280 nan 0.000 0.575 148 L N -0.548 120.700 121.223 0.041 0.000 2.307 148 L HA -0.026 4.314 4.340 0.001 0.000 0.211 148 L C 1.387 178.255 176.870 -0.003 0.000 1.099 148 L CA 0.568 55.414 54.840 0.010 0.000 0.816 148 L CB -0.008 42.046 42.059 -0.008 0.000 0.952 148 L HN 0.162 nan 8.230 nan 0.000 0.455 149 Q N 0.499 120.294 119.800 -0.008 0.000 2.246 149 Q HA 0.171 4.512 4.340 0.001 0.000 0.202 149 Q C 0.971 176.955 176.000 -0.026 0.000 0.883 149 Q CA 0.513 56.306 55.803 -0.017 0.000 0.952 149 Q CB 0.742 29.469 28.738 -0.020 0.000 1.078 149 Q HN 0.493 nan 8.270 nan 0.000 0.493 150 G N 1.668 110.450 108.800 -0.031 0.000 2.272 150 G HA2 -0.246 3.715 3.960 0.001 0.000 0.280 150 G HA3 -0.246 3.715 3.960 0.001 0.000 0.280 150 G C -0.046 174.810 174.900 -0.074 0.000 1.067 150 G CA 0.069 45.135 45.100 -0.057 0.000 0.902 150 G HN 0.332 nan 8.290 nan 0.000 0.500 151 I N -0.204 120.325 120.570 -0.069 0.000 2.498 151 I HA 0.528 4.698 4.170 0.001 0.000 0.290 151 I C 0.359 176.422 176.117 -0.090 0.000 1.032 151 I CA -1.052 60.203 61.300 -0.075 0.000 1.073 151 I CB 1.886 39.858 38.000 -0.046 0.000 1.251 151 I HN -0.060 nan 8.210 nan 0.000 0.426 152 L N 4.906 126.049 121.223 -0.133 0.000 2.334 152 L HA 0.314 4.655 4.340 0.001 0.000 0.276 152 L C 0.875 177.696 176.870 -0.081 0.000 1.014 152 L CA -0.827 53.929 54.840 -0.141 0.000 0.815 152 L CB 1.381 43.297 42.059 -0.238 0.000 1.268 152 L HN 0.670 nan 8.230 nan 0.000 0.428 153 Y N 1.642 121.934 120.300 -0.013 0.000 2.228 153 Y HA -0.228 4.323 4.550 0.001 0.000 0.285 153 Y C 1.669 177.513 175.900 -0.093 0.000 1.178 153 Y CA 1.401 59.497 58.100 -0.007 0.000 1.202 153 Y CB -1.009 37.522 38.460 0.118 0.000 0.974 153 Y HN 0.288 nan 8.280 nan 0.000 0.527 154 V N 1.545 121.002 119.914 -0.762 0.000 2.688 154 V HA -0.293 3.827 4.120 0.001 0.000 0.256 154 V C 1.662 177.529 176.094 -0.377 0.000 1.084 154 V CA 2.172 64.033 62.300 -0.731 0.000 1.103 154 V CB -0.716 30.666 31.823 -0.733 0.000 0.688 154 V HN 0.476 nan 8.190 nan 0.000 0.480 155 D N 0.021 120.275 120.400 -0.244 0.000 2.312 155 D HA -0.056 4.585 4.640 0.001 0.000 0.211 155 D C 2.071 178.300 176.300 -0.119 0.000 0.964 155 D CA 0.819 54.723 54.000 -0.159 0.000 0.877 155 D CB -0.108 40.622 40.800 -0.117 0.000 0.924 155 D HN 0.436 nan 8.370 nan 0.000 0.515 156 R N -0.142 120.299 120.500 -0.099 0.000 2.509 156 R HA 0.260 4.601 4.340 0.001 0.000 0.300 156 R C 0.280 176.533 176.300 -0.079 0.000 0.985 156 R CA -0.295 55.764 56.100 -0.069 0.000 1.092 156 R CB 0.662 30.939 30.300 -0.038 0.000 1.237 156 R HN 0.061 nan 8.270 nan 0.000 0.546 157 L N 2.012 123.164 121.223 -0.117 0.000 2.578 157 L HA -0.100 4.241 4.340 0.001 0.000 0.279 157 L C 1.782 178.607 176.870 -0.074 0.000 1.227 157 L CA 0.485 55.255 54.840 -0.117 0.000 0.900 157 L CB 0.354 42.279 42.059 -0.224 0.000 1.144 157 L HN 0.159 nan 8.230 nan 0.000 0.496 158 K N 1.697 122.072 120.400 -0.041 0.000 2.001 158 K HA -0.117 4.203 4.320 0.001 0.000 0.208 158 K C 0.313 176.922 176.600 0.014 0.000 1.048 158 K CA 1.288 57.576 56.287 0.002 0.000 0.932 158 K CB 0.274 32.822 32.500 0.080 0.000 0.715 158 K HN 0.630 nan 8.250 nan 0.000 0.437 159 D N -1.001 119.417 120.400 0.030 0.000 2.855 159 D HA 0.042 4.682 4.640 0.001 0.000 0.241 159 D C 0.258 176.590 176.300 0.052 0.000 1.277 159 D CA -0.237 53.783 54.000 0.033 0.000 0.918 159 D CB 1.991 42.815 40.800 0.039 0.000 1.462 159 D HN 0.215 nan 8.370 nan 0.000 0.559 160 T N 0.994 115.578 114.554 0.050 0.000 2.946 160 T HA -0.153 4.198 4.350 0.001 0.000 0.271 160 T C 1.385 176.200 174.700 0.192 0.000 1.104 160 T CA 0.992 63.157 62.100 0.108 0.000 1.114 160 T CB -0.035 68.886 68.868 0.089 0.000 0.867 160 T HN 0.375 nan 8.240 nan 0.000 0.513 161 K N 0.916 121.399 120.400 0.138 0.000 2.097 161 K HA 0.114 4.435 4.320 0.001 0.000 0.205 161 K C 0.890 177.613 176.600 0.206 0.000 1.050 161 K CA 0.728 57.103 56.287 0.145 0.000 0.938 161 K CB -0.316 32.243 32.500 0.097 0.000 0.718 161 K HN 0.402 nan 8.250 nan 0.000 0.442 162 L N 2.028 123.371 121.223 0.199 0.000 2.423 162 L HA 0.215 4.555 4.340 0.001 0.000 0.249 162 L C -0.774 176.331 176.870 0.391 0.000 1.276 162 L CA -0.499 54.496 54.840 0.257 0.000 1.199 162 L CB -0.415 41.643 42.059 -0.002 0.000 1.407 162 L HN 0.022 nan 8.230 nan 0.000 0.410 163 F N 0.652 120.772 119.950 0.283 0.000 2.660 163 F HA 0.680 5.208 4.527 0.001 0.000 0.320 163 F C -0.314 175.599 175.800 0.190 0.000 1.099 163 F CA -0.595 57.561 58.000 0.260 0.000 1.061 163 F CB 1.022 40.102 39.000 0.133 0.000 1.300 163 F HN 0.148 nan 8.300 nan 0.000 0.479 164 G N 2.992 111.645 108.800 -0.246 0.000 2.428 164 G HA2 0.458 4.418 3.960 0.001 0.000 0.304 164 G HA3 0.458 4.418 3.960 0.001 0.000 0.304 164 G C -2.116 172.547 174.900 -0.394 0.000 1.303 164 G CA -0.821 44.054 45.100 -0.376 0.000 0.825 164 G HN 0.445 nan 8.290 nan 0.000 0.484 165 F N 1.172 121.052 119.950 -0.116 0.000 2.396 165 F HA 0.322 4.849 4.527 0.001 0.000 0.343 165 F C 1.789 177.568 175.800 -0.036 0.000 1.104 165 F CA -0.323 57.640 58.000 -0.062 0.000 1.161 165 F CB 1.222 40.189 39.000 -0.055 0.000 1.146 165 F HN 0.535 nan 8.300 nan 0.000 0.522 166 N N 1.603 120.393 118.700 0.152 0.000 2.018 166 N HA -0.278 4.462 4.740 0.001 0.000 0.196 166 N C 2.141 177.688 175.510 0.061 0.000 1.043 166 N CA 1.429 54.525 53.050 0.076 0.000 0.856 166 N CB -0.284 38.253 38.487 0.083 0.000 1.042 166 N HN 0.809 nan 8.380 nan 0.000 0.423 167 E N 0.837 121.089 120.200 0.087 0.000 2.164 167 E HA -0.290 4.061 4.350 0.001 0.000 0.206 167 E C 1.958 178.568 176.600 0.018 0.000 1.032 167 E CA 2.264 58.687 56.400 0.039 0.000 0.832 167 E CB -1.621 28.091 29.700 0.020 0.000 0.742 167 E HN 0.717 nan 8.360 nan 0.000 0.460 168 T N -3.037 111.543 114.554 0.043 0.000 3.040 168 T HA 0.387 4.737 4.350 0.001 0.000 0.250 168 T C 1.950 176.647 174.700 -0.006 0.000 1.058 168 T CA 0.451 62.562 62.100 0.017 0.000 0.988 168 T CB 0.151 69.038 68.868 0.032 0.000 0.993 168 T HN 0.312 nan 8.240 nan 0.000 0.519 169 L N 0.913 122.120 121.223 -0.025 0.000 2.313 169 L HA 0.156 4.497 4.340 0.001 0.000 0.214 169 L C 0.718 177.505 176.870 -0.140 0.000 1.119 169 L CA 0.723 55.498 54.840 -0.109 0.000 0.809 169 L CB -0.109 41.837 42.059 -0.188 0.000 0.933 169 L HN 0.231 nan 8.230 nan 0.000 0.449 170 D N 0.831 121.174 120.400 -0.096 0.000 2.801 170 D HA 0.197 4.837 4.640 0.001 0.000 0.232 170 D C -0.140 176.119 176.300 -0.068 0.000 1.128 170 D CA 0.314 54.259 54.000 -0.091 0.000 1.003 170 D CB 0.521 41.282 40.800 -0.066 0.000 1.110 170 D HN 0.079 nan 8.370 nan 0.000 0.477 171 S N 0.000 115.656 115.700 -0.073 0.000 2.498 171 S HA 0.000 4.471 4.470 0.001 0.000 0.327 171 S CA 0.000 58.168 58.200 -0.053 0.000 1.107 171 S CB 0.000 63.178 63.200 -0.037 0.000 0.593 171 S HN 0.000 nan 8.310 nan 0.000 0.517