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 1c03_1_D DATA FIRST_RESID 2 DATA SEQUENCE STIPSEIINW TILNEIISMD DDDSDFSKGL IIQFIDQAQT TFAQMQRQLD DATA SEQUENCE GEKNLTELDN LGHFLKGSSA ALGLQRIAWV CERIQNLGRK MEHFFPNKTE DATA SEQUENCE LVNTLSDKSI INGINIDEDD EEIKIXXXXK DENSIYLILI AKALNQSRLE DATA SEQUENCE FKLARIELSK YYNTNLH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.576 174.600 -0.040 0.000 1.055 2 S CA 0.000 58.281 58.200 0.135 0.000 1.107 2 S CB 0.000 63.464 63.200 0.441 0.000 0.593 3 T N 0.317 114.923 114.554 0.088 0.000 3.496 3 T HA 0.242 4.593 4.350 0.001 0.000 0.253 3 T C 0.645 175.146 174.700 -0.330 0.000 1.134 3 T CA 0.001 62.085 62.100 -0.026 0.000 0.993 3 T CB -1.076 67.864 68.868 0.121 0.000 1.018 3 T HN 0.500 nan 8.240 nan 0.000 0.571 4 I N 2.476 122.458 120.570 -0.980 0.000 2.996 4 I HA 0.051 4.222 4.170 0.001 0.000 0.311 4 I C -2.014 173.727 176.117 -0.628 0.000 1.219 4 I CA -1.598 58.790 61.300 -1.520 0.000 1.452 4 I CB 0.715 37.805 38.000 -1.517 0.000 1.319 4 I HN 0.122 nan 8.210 nan 0.000 0.564 5 P HA 0.030 nan 4.420 nan 0.000 0.269 5 P C 0.076 177.273 177.300 -0.173 0.000 1.209 5 P CA -0.144 62.833 63.100 -0.204 0.000 0.776 5 P CB 0.723 32.353 31.700 -0.117 0.000 0.876 6 S N 0.227 115.862 115.700 -0.108 0.000 2.496 6 S HA 0.018 4.488 4.470 0.001 0.000 0.224 6 S C 0.509 175.083 174.600 -0.043 0.000 0.996 6 S CA 0.301 58.454 58.200 -0.079 0.000 0.927 6 S CB -0.280 62.889 63.200 -0.052 0.000 0.774 6 S HN 0.390 nan 8.310 nan 0.000 0.524 7 E N 0.841 121.022 120.200 -0.032 0.000 2.216 7 E HA 0.378 4.728 4.350 0.001 0.000 0.279 7 E C 0.646 177.231 176.600 -0.025 0.000 0.997 7 E CA -0.376 56.023 56.400 -0.002 0.000 0.817 7 E CB 1.540 31.252 29.700 0.020 0.000 1.096 7 E HN 0.258 nan 8.360 nan 0.000 0.393 8 I N 1.654 122.218 120.570 -0.009 0.000 2.315 8 I HA -0.107 4.063 4.170 0.001 0.000 0.248 8 I C 0.951 177.008 176.117 -0.100 0.000 1.117 8 I CA 1.194 62.477 61.300 -0.029 0.000 1.404 8 I CB 0.099 38.102 38.000 0.005 0.000 1.071 8 I HN 0.320 nan 8.210 nan 0.000 0.419 9 I N 0.340 120.810 120.570 -0.167 0.000 2.509 9 I HA 0.150 4.320 4.170 0.001 0.000 0.293 9 I C -0.133 175.754 176.117 -0.384 0.000 1.020 9 I CA -0.447 60.615 61.300 -0.396 0.000 1.088 9 I CB 1.809 39.340 38.000 -0.782 0.000 1.267 9 I HN 0.004 nan 8.210 nan 0.000 0.430 10 N N 4.467 122.966 118.700 -0.335 0.000 2.482 10 N HA 0.132 4.872 4.740 0.001 0.000 0.242 10 N C 0.291 175.661 175.510 -0.233 0.000 1.100 10 N CA -0.356 52.576 53.050 -0.196 0.000 0.946 10 N CB 0.546 38.955 38.487 -0.129 0.000 1.227 10 N HN 0.575 nan 8.380 nan 0.000 0.508 11 W N 1.315 122.582 121.300 -0.055 0.000 2.519 11 W HA -0.101 4.560 4.660 0.001 0.000 0.266 11 W C 2.655 179.142 176.519 -0.052 0.000 1.253 11 W CA 0.572 57.875 57.345 -0.070 0.000 1.274 11 W CB 0.228 29.637 29.460 -0.085 0.000 1.114 11 W HN 0.586 nan 8.180 nan 0.000 0.596 12 T N -2.068 112.570 114.554 0.141 0.000 2.995 12 T HA -0.138 4.213 4.350 0.001 0.000 0.269 12 T C 1.595 176.323 174.700 0.047 0.000 1.091 12 T CA 1.134 63.287 62.100 0.089 0.000 1.128 12 T CB -0.251 68.650 68.868 0.056 0.000 0.891 12 T HN 0.139 nan 8.240 nan 0.000 0.492 13 I N -0.266 120.305 120.570 0.001 0.000 2.339 13 I HA 0.094 4.265 4.170 0.001 0.000 0.245 13 I C 2.307 178.407 176.117 -0.028 0.000 1.096 13 I CA 0.541 61.824 61.300 -0.028 0.000 1.408 13 I CB -0.192 37.764 38.000 -0.074 0.000 1.092 13 I HN 0.249 nan 8.210 nan 0.000 0.423 14 L N 1.101 122.279 121.223 -0.074 0.000 2.093 14 L HA -0.149 4.192 4.340 0.001 0.000 0.208 14 L C 1.847 178.777 176.870 0.100 0.000 1.085 14 L CA 1.900 56.690 54.840 -0.083 0.000 0.755 14 L CB -0.972 40.862 42.059 -0.375 0.000 0.904 14 L HN 0.195 nan 8.230 nan 0.000 0.435 15 N N -0.819 118.004 118.700 0.205 0.000 2.149 15 N HA -0.235 4.506 4.740 0.001 0.000 0.188 15 N C 1.537 177.120 175.510 0.122 0.000 1.019 15 N CA 1.149 54.318 53.050 0.199 0.000 0.857 15 N CB 0.022 38.612 38.487 0.171 0.000 0.997 15 N HN 0.358 nan 8.380 nan 0.000 0.426 16 E N 0.296 120.551 120.200 0.091 0.000 2.208 16 E HA -0.015 4.335 4.350 0.001 0.000 0.193 16 E C 1.587 178.250 176.600 0.104 0.000 0.988 16 E CA 0.520 56.966 56.400 0.078 0.000 0.828 16 E CB 0.199 29.931 29.700 0.054 0.000 0.763 16 E HN 0.316 nan 8.360 nan 0.000 0.478 17 I N 0.114 120.749 120.570 0.108 0.000 2.480 17 I HA -0.119 4.052 4.170 0.001 0.000 0.251 17 I C 2.006 178.259 176.117 0.226 0.000 1.124 17 I CA 0.878 62.274 61.300 0.159 0.000 1.444 17 I CB -0.528 37.496 38.000 0.039 0.000 1.098 17 I HN 0.179 nan 8.210 nan 0.000 0.428 18 I N 0.431 121.107 120.570 0.176 0.000 2.439 18 I HA -0.209 3.961 4.170 0.001 0.000 0.251 18 I C 2.511 178.727 176.117 0.164 0.000 1.139 18 I CA 0.743 62.157 61.300 0.190 0.000 1.438 18 I CB -0.207 37.901 38.000 0.180 0.000 1.085 18 I HN 0.097 nan 8.210 nan 0.000 0.427 19 S N 0.640 116.417 115.700 0.129 0.000 2.407 19 S HA -0.189 4.281 4.470 0.001 0.000 0.235 19 S C 1.729 176.381 174.600 0.086 0.000 1.036 19 S CA 1.515 59.769 58.200 0.089 0.000 1.013 19 S CB -0.233 63.008 63.200 0.068 0.000 0.820 19 S HN 0.402 nan 8.310 nan 0.000 0.476 20 M N 0.670 120.348 119.600 0.129 0.000 2.568 20 M HA 0.095 4.575 4.480 0.001 0.000 0.226 20 M C 0.508 176.856 176.300 0.080 0.000 1.148 20 M CA 0.169 55.499 55.300 0.051 0.000 1.007 20 M CB 0.122 32.700 32.600 -0.036 0.000 1.651 20 M HN -0.041 nan 8.290 nan 0.000 0.488 21 D N 0.790 121.295 120.400 0.174 0.000 2.317 21 D HA -0.099 4.542 4.640 0.001 0.000 0.211 21 D C 1.341 177.695 176.300 0.089 0.000 0.966 21 D CA 0.824 54.933 54.000 0.183 0.000 0.876 21 D CB 0.048 40.961 40.800 0.187 0.000 0.927 21 D HN 0.266 nan 8.370 nan 0.000 0.519 22 D N 0.593 121.024 120.400 0.052 0.000 2.133 22 D HA -0.155 4.486 4.640 0.001 0.000 0.195 22 D C 0.892 177.199 176.300 0.011 0.000 0.997 22 D CA 1.188 55.204 54.000 0.026 0.000 0.840 22 D CB -0.172 40.636 40.800 0.013 0.000 0.947 22 D HN 0.284 nan 8.370 nan 0.000 0.452 23 D N -0.849 119.544 120.400 -0.012 0.000 2.369 23 D HA 0.065 4.705 4.640 0.001 0.000 0.211 23 D C -0.451 175.832 176.300 -0.028 0.000 1.077 23 D CA 0.069 54.053 54.000 -0.027 0.000 0.842 23 D CB 0.673 41.442 40.800 -0.053 0.000 0.947 23 D HN -0.073 nan 8.370 nan 0.000 0.509 24 D N -0.598 119.799 120.400 -0.005 0.000 2.319 24 D HA 0.076 4.717 4.640 0.001 0.000 0.237 24 D C 0.566 176.938 176.300 0.120 0.000 1.353 24 D CA -0.091 53.926 54.000 0.029 0.000 0.992 24 D CB 1.245 42.007 40.800 -0.063 0.000 1.368 24 D HN -0.222 nan 8.370 nan 0.000 0.564 25 S N 2.098 117.859 115.700 0.101 0.000 2.356 25 S HA -0.159 4.311 4.470 0.001 0.000 0.223 25 S C 0.785 175.477 174.600 0.153 0.000 1.032 25 S CA 1.260 59.526 58.200 0.110 0.000 1.005 25 S CB 0.110 63.358 63.200 0.078 0.000 0.867 25 S HN 0.421 nan 8.310 nan 0.000 0.449 26 D N -0.131 120.364 120.400 0.159 0.000 2.561 26 D HA 0.240 4.881 4.640 0.001 0.000 0.232 26 D C 0.523 176.944 176.300 0.202 0.000 1.198 26 D CA -0.172 53.926 54.000 0.163 0.000 0.826 26 D CB 0.157 41.028 40.800 0.118 0.000 0.992 26 D HN 0.330 nan 8.370 nan 0.000 0.490 27 F N 1.255 121.253 119.950 0.081 0.000 2.059 27 F HA -0.113 4.414 4.527 0.001 0.000 0.289 27 F C 2.451 178.295 175.800 0.072 0.000 1.128 27 F CA 1.449 59.488 58.000 0.065 0.000 1.181 27 F CB -0.743 38.291 39.000 0.056 0.000 1.012 27 F HN 0.054 nan 8.300 nan 0.000 0.473 28 S N 0.448 116.057 115.700 -0.152 0.000 2.370 28 S HA -0.258 4.212 4.470 0.001 0.000 0.226 28 S C 2.228 176.725 174.600 -0.171 0.000 1.033 28 S CA 1.428 59.477 58.200 -0.251 0.000 1.011 28 S CB -0.954 62.300 63.200 0.090 0.000 0.852 28 S HN 0.509 nan 8.310 nan 0.000 0.457 29 K N 1.483 121.894 120.400 0.018 0.000 2.209 29 K HA -0.043 4.278 4.320 0.001 0.000 0.204 29 K C 2.105 178.632 176.600 -0.121 0.000 1.048 29 K CA 1.235 57.451 56.287 -0.119 0.000 0.940 29 K CB -0.830 31.756 32.500 0.142 0.000 0.729 29 K HN 0.540 nan 8.250 nan 0.000 0.451 30 G N 1.180 109.929 108.800 -0.085 0.000 2.408 30 G HA2 -0.132 3.829 3.960 0.001 0.000 0.215 30 G HA3 -0.132 3.829 3.960 0.001 0.000 0.215 30 G C 1.576 176.414 174.900 -0.104 0.000 1.156 30 G CA 0.077 45.142 45.100 -0.059 0.000 0.793 30 G HN 0.153 nan 8.290 nan 0.000 0.535 31 L N 0.215 121.308 121.223 -0.216 0.000 1.994 31 L HA -0.061 4.280 4.340 0.001 0.000 0.208 31 L C 2.870 179.681 176.870 -0.098 0.000 1.071 31 L CA 0.956 55.680 54.840 -0.194 0.000 0.745 31 L CB -0.471 41.383 42.059 -0.341 0.000 0.892 31 L HN 0.177 nan 8.230 nan 0.000 0.431 32 I N -0.025 120.453 120.570 -0.153 0.000 2.151 32 I HA -0.366 3.805 4.170 0.001 0.000 0.243 32 I C 2.420 178.540 176.117 0.004 0.000 1.080 32 I CA 1.737 62.981 61.300 -0.092 0.000 1.339 32 I CB -0.223 37.600 38.000 -0.295 0.000 1.039 32 I HN 0.224 nan 8.210 nan 0.000 0.409 33 I N -0.127 120.415 120.570 -0.047 0.000 2.546 33 I HA -0.253 3.918 4.170 0.001 0.000 0.255 33 I C 2.601 178.723 176.117 0.007 0.000 1.163 33 I CA 0.930 62.221 61.300 -0.016 0.000 1.457 33 I CB -0.217 37.769 38.000 -0.023 0.000 1.092 33 I HN 0.339 nan 8.210 nan 0.000 0.434 34 Q N 0.568 120.376 119.800 0.014 0.000 2.083 34 Q HA -0.238 4.103 4.340 0.001 0.000 0.198 34 Q C 2.253 178.276 176.000 0.039 0.000 0.969 34 Q CA 1.662 57.479 55.803 0.024 0.000 0.838 34 Q CB -0.104 28.648 28.738 0.024 0.000 0.900 34 Q HN 0.446 nan 8.270 nan 0.000 0.436 35 F N 1.150 121.072 119.950 -0.047 0.000 2.134 35 F HA -0.180 4.348 4.527 0.001 0.000 0.299 35 F C 1.758 177.572 175.800 0.023 0.000 1.097 35 F CA 1.318 59.291 58.000 -0.045 0.000 1.264 35 F CB -0.277 38.683 39.000 -0.067 0.000 1.001 35 F HN 0.064 nan 8.300 nan 0.000 0.479 36 I N 0.234 120.709 120.570 -0.158 0.000 2.335 36 I HA -0.296 3.875 4.170 0.001 0.000 0.251 36 I C 2.011 178.088 176.117 -0.066 0.000 1.129 36 I CA 2.003 63.291 61.300 -0.021 0.000 1.402 36 I CB -0.547 37.498 38.000 0.076 0.000 1.069 36 I HN 0.220 nan 8.210 nan 0.000 0.424 37 D N 0.040 120.380 120.400 -0.099 0.000 2.183 37 D HA -0.154 4.486 4.640 0.001 0.000 0.205 37 D C 2.245 178.447 176.300 -0.164 0.000 0.962 37 D CA 0.907 54.853 54.000 -0.090 0.000 0.849 37 D CB 0.173 40.947 40.800 -0.042 0.000 0.978 37 D HN 0.232 nan 8.370 nan 0.000 0.488 38 Q N -0.063 119.626 119.800 -0.186 0.000 2.050 38 Q HA -0.151 4.190 4.340 0.001 0.000 0.202 38 Q C 2.237 178.029 176.000 -0.346 0.000 0.980 38 Q CA 1.516 57.232 55.803 -0.144 0.000 0.840 38 Q CB -0.195 28.568 28.738 0.041 0.000 0.898 38 Q HN 0.345 nan 8.270 nan 0.000 0.424 39 A N 0.751 123.130 122.820 -0.736 0.000 1.883 39 A HA -0.293 4.028 4.320 0.001 0.000 0.217 39 A C 1.947 178.847 177.584 -1.139 0.000 1.186 39 A CA 1.769 53.076 52.037 -1.217 0.000 0.624 39 A CB -0.616 17.241 19.000 -1.906 0.000 0.822 39 A HN 0.364 nan 8.150 nan 0.000 0.444 40 Q N -1.165 118.241 119.800 -0.657 0.000 2.170 40 Q HA -0.120 4.221 4.340 0.001 0.000 0.203 40 Q C 2.100 177.988 176.000 -0.188 0.000 0.976 40 Q CA 1.958 57.602 55.803 -0.265 0.000 0.858 40 Q CB -0.211 28.504 28.738 -0.039 0.000 0.907 40 Q HN 0.711 nan 8.270 nan 0.000 0.433 41 T N -0.619 113.803 114.554 -0.221 0.000 2.896 41 T HA -0.118 4.233 4.350 0.001 0.000 0.263 41 T C 2.009 176.618 174.700 -0.153 0.000 1.050 41 T CA 1.563 63.575 62.100 -0.146 0.000 1.140 41 T CB -0.305 68.481 68.868 -0.137 0.000 0.877 41 T HN 0.556 nan 8.240 nan 0.000 0.457 42 T N 0.511 114.926 114.554 -0.232 0.000 2.896 42 T HA -0.016 4.335 4.350 0.001 0.000 0.263 42 T C 1.699 176.360 174.700 -0.065 0.000 1.050 42 T CA 0.485 62.483 62.100 -0.169 0.000 1.140 42 T CB -0.629 68.157 68.868 -0.137 0.000 0.877 42 T HN 0.134 nan 8.240 nan 0.000 0.457 43 F N 2.736 122.612 119.950 -0.124 0.000 2.120 43 F HA 0.099 4.627 4.527 0.001 0.000 0.300 43 F C 3.005 178.759 175.800 -0.076 0.000 1.095 43 F CA 0.357 58.290 58.000 -0.111 0.000 1.249 43 F CB -1.463 37.450 39.000 -0.145 0.000 0.995 43 F HN 0.360 nan 8.300 nan 0.000 0.480 44 A N -0.694 122.193 122.820 0.111 0.000 1.969 44 A HA -0.183 4.137 4.320 0.001 0.000 0.218 44 A C 2.162 179.756 177.584 0.017 0.000 1.169 44 A CA 1.312 53.379 52.037 0.049 0.000 0.635 44 A CB -0.663 18.348 19.000 0.018 0.000 0.810 44 A HN 0.465 nan 8.150 nan 0.000 0.445 45 Q N -1.028 118.769 119.800 -0.005 0.000 2.123 45 Q HA -0.039 4.301 4.340 0.001 0.000 0.199 45 Q C 2.129 178.127 176.000 -0.004 0.000 0.966 45 Q CA 1.360 57.149 55.803 -0.022 0.000 0.845 45 Q CB -0.224 28.479 28.738 -0.058 0.000 0.907 45 Q HN 0.711 nan 8.270 nan 0.000 0.439 46 M N 0.078 119.693 119.600 0.024 0.000 2.175 46 M HA -0.196 4.285 4.480 0.001 0.000 0.264 46 M C 2.186 178.495 176.300 0.016 0.000 1.063 46 M CA 1.270 56.588 55.300 0.030 0.000 1.119 46 M CB -0.100 32.544 32.600 0.073 0.000 1.377 46 M HN 0.075 nan 8.290 nan 0.000 0.415 47 Q N 0.611 120.425 119.800 0.023 0.000 2.224 47 Q HA -0.088 4.252 4.340 0.001 0.000 0.203 47 Q C 1.833 177.834 176.000 0.000 0.000 0.970 47 Q CA 1.581 57.387 55.803 0.006 0.000 0.865 47 Q CB -0.147 28.597 28.738 0.011 0.000 0.922 47 Q HN 0.308 nan 8.270 nan 0.000 0.445 48 R N -0.913 119.588 120.500 0.000 0.000 2.148 48 R HA -0.094 4.246 4.340 0.001 0.000 0.223 48 R C 1.920 178.216 176.300 -0.007 0.000 1.088 48 R CA 1.243 57.340 56.100 -0.005 0.000 0.985 48 R CB 0.150 30.444 30.300 -0.010 0.000 0.880 48 R HN 0.247 nan 8.270 nan 0.000 0.451 49 Q N -0.358 119.438 119.800 -0.007 0.000 2.089 49 Q HA -0.025 4.316 4.340 0.001 0.000 0.195 49 Q C 1.638 177.635 176.000 -0.006 0.000 0.963 49 Q CA 0.850 56.649 55.803 -0.008 0.000 0.834 49 Q CB 0.047 28.780 28.738 -0.009 0.000 0.906 49 Q HN 0.145 nan 8.270 nan 0.000 0.452 50 L N 1.162 122.381 121.223 -0.007 0.000 2.081 50 L HA -0.209 4.132 4.340 0.001 0.000 0.212 50 L C 1.278 178.145 176.870 -0.005 0.000 1.080 50 L CA 1.890 56.726 54.840 -0.007 0.000 0.754 50 L CB -0.798 41.253 42.059 -0.014 0.000 0.893 50 L HN 0.289 nan 8.230 nan 0.000 0.433 51 D N -1.820 118.577 120.400 -0.005 0.000 2.354 51 D HA 0.096 4.737 4.640 0.001 0.000 0.209 51 D C 1.599 177.897 176.300 -0.003 0.000 1.015 51 D CA 0.960 54.958 54.000 -0.004 0.000 0.867 51 D CB 0.566 41.364 40.800 -0.004 0.000 0.933 51 D HN 0.368 nan 8.370 nan 0.000 0.520 52 G N 0.263 109.061 108.800 -0.004 0.000 2.543 52 G HA2 -0.020 3.940 3.960 0.001 0.000 0.202 52 G HA3 -0.020 3.940 3.960 0.001 0.000 0.202 52 G C 0.993 175.890 174.900 -0.004 0.000 1.897 52 G CA -0.053 45.044 45.100 -0.004 0.000 0.726 52 G HN 0.102 nan 8.290 nan 0.000 0.804 53 E N 0.401 120.597 120.200 -0.006 0.000 2.150 53 E HA -0.078 4.273 4.350 0.001 0.000 0.193 53 E C 0.195 176.792 176.600 -0.004 0.000 0.985 53 E CA 0.858 57.254 56.400 -0.006 0.000 0.814 53 E CB -0.159 29.536 29.700 -0.009 0.000 0.752 53 E HN 0.344 nan 8.360 nan 0.000 0.466 54 K N 0.929 121.327 120.400 -0.003 0.000 3.077 54 K HA -0.195 4.126 4.320 0.001 0.000 0.264 54 K C -0.599 176.001 176.600 0.000 0.000 1.008 54 K CA 0.555 56.843 56.287 0.001 0.000 0.740 54 K CB -1.686 30.819 32.500 0.007 0.000 1.273 54 K HN 0.140 nan 8.250 nan 0.000 0.477 55 N N 1.458 120.154 118.700 -0.006 0.000 2.420 55 N HA 0.150 4.890 4.740 0.001 0.000 0.249 55 N C 0.787 176.288 175.510 -0.014 0.000 1.033 55 N CA -0.248 52.795 53.050 -0.011 0.000 0.944 55 N CB 0.687 39.166 38.487 -0.014 0.000 1.113 55 N HN 0.208 nan 8.380 nan 0.000 0.502 56 L N 2.058 123.270 121.223 -0.018 0.000 2.362 56 L HA -0.101 4.240 4.340 0.001 0.000 0.219 56 L C 1.656 178.504 176.870 -0.035 0.000 1.134 56 L CA 0.904 55.727 54.840 -0.028 0.000 0.807 56 L CB -0.397 41.635 42.059 -0.046 0.000 0.927 56 L HN 0.501 nan 8.230 nan 0.000 0.447 57 T N -1.769 112.765 114.554 -0.033 0.000 2.851 57 T HA -0.095 4.256 4.350 0.001 0.000 0.262 57 T C 1.742 176.429 174.700 -0.021 0.000 1.043 57 T CA 0.586 62.666 62.100 -0.032 0.000 1.140 57 T CB -0.053 68.796 68.868 -0.032 0.000 0.872 57 T HN 0.156 nan 8.240 nan 0.000 0.446 58 E N 1.621 121.810 120.200 -0.018 0.000 2.033 58 E HA -0.087 4.264 4.350 0.001 0.000 0.199 58 E C 2.210 178.807 176.600 -0.005 0.000 1.011 58 E CA 1.090 57.482 56.400 -0.013 0.000 0.815 58 E CB -0.699 28.991 29.700 -0.017 0.000 0.755 58 E HN 0.467 nan 8.360 nan 0.000 0.451 59 L N 1.023 122.241 121.223 -0.008 0.000 2.265 59 L HA -0.177 4.163 4.340 0.001 0.000 0.215 59 L C 2.224 179.095 176.870 0.001 0.000 1.117 59 L CA 0.950 55.788 54.840 -0.003 0.000 0.782 59 L CB -0.352 41.699 42.059 -0.013 0.000 0.914 59 L HN 0.062 nan 8.230 nan 0.000 0.441 60 D N 0.234 120.632 120.400 -0.004 0.000 2.103 60 D HA -0.153 4.487 4.640 0.001 0.000 0.199 60 D C 1.882 178.213 176.300 0.051 0.000 0.978 60 D CA 1.097 55.098 54.000 0.002 0.000 0.829 60 D CB 0.050 40.835 40.800 -0.025 0.000 0.981 60 D HN 0.204 nan 8.370 nan 0.000 0.464 61 N N 0.357 119.087 118.700 0.050 0.000 2.142 61 N HA -0.091 4.649 4.740 0.001 0.000 0.186 61 N C 2.186 177.785 175.510 0.148 0.000 1.023 61 N CA 0.482 53.593 53.050 0.102 0.000 0.852 61 N CB -0.386 38.131 38.487 0.050 0.000 0.998 61 N HN 0.294 nan 8.380 nan 0.000 0.424 62 L N 0.414 121.688 121.223 0.084 0.000 2.046 62 L HA -0.077 4.264 4.340 0.001 0.000 0.208 62 L C 2.451 179.397 176.870 0.126 0.000 1.077 62 L CA 1.370 56.265 54.840 0.091 0.000 0.747 62 L CB -0.836 41.246 42.059 0.038 0.000 0.896 62 L HN 0.209 nan 8.230 nan 0.000 0.432 63 G N -1.457 107.396 108.800 0.089 0.000 2.443 63 G HA2 -0.321 3.640 3.960 0.001 0.000 0.219 63 G HA3 -0.321 3.640 3.960 0.001 0.000 0.219 63 G C 1.359 176.302 174.900 0.072 0.000 1.131 63 G CA 0.925 46.065 45.100 0.067 0.000 0.775 63 G HN 0.429 nan 8.290 nan 0.000 0.547 64 H N -0.292 118.802 119.070 0.040 0.000 2.363 64 H HA 0.000 4.557 4.556 0.001 0.000 0.301 64 H C 2.010 177.368 175.328 0.050 0.000 1.074 64 H CA 1.420 57.486 56.048 0.031 0.000 1.354 64 H CB -0.456 29.325 29.762 0.031 0.000 1.397 64 H HN 0.273 nan 8.280 nan 0.000 0.516 65 F N 0.143 119.949 119.950 -0.240 0.000 2.046 65 F HA -0.195 4.332 4.527 0.001 0.000 0.297 65 F C 2.157 177.847 175.800 -0.184 0.000 1.123 65 F CA 1.454 59.314 58.000 -0.232 0.000 1.199 65 F CB -0.556 38.381 39.000 -0.105 0.000 0.972 65 F HN 0.288 nan 8.300 nan 0.000 0.474 66 L N 1.204 122.308 121.223 -0.198 0.000 2.191 66 L HA -0.160 4.181 4.340 0.001 0.000 0.212 66 L C 2.330 179.082 176.870 -0.197 0.000 1.103 66 L CA 1.719 56.421 54.840 -0.231 0.000 0.769 66 L CB -1.117 40.917 42.059 -0.041 0.000 0.908 66 L HN 0.278 nan 8.230 nan 0.000 0.438 67 K N -1.216 119.074 120.400 -0.182 0.000 2.155 67 K HA -0.071 4.250 4.320 0.001 0.000 0.203 67 K C 1.928 178.400 176.600 -0.214 0.000 1.052 67 K CA 1.115 57.316 56.287 -0.145 0.000 0.948 67 K CB -0.287 32.158 32.500 -0.091 0.000 0.728 67 K HN 0.409 nan 8.250 nan 0.000 0.448 68 G N 0.233 108.835 108.800 -0.330 0.000 2.394 68 G HA2 -0.175 3.786 3.960 0.001 0.000 0.214 68 G HA3 -0.175 3.786 3.960 0.001 0.000 0.214 68 G C 1.447 176.158 174.900 -0.315 0.000 1.176 68 G CA 0.734 45.648 45.100 -0.310 0.000 0.786 68 G HN 0.302 nan 8.290 nan 0.000 0.533 69 S N 1.460 116.906 115.700 -0.422 0.000 2.359 69 S HA -0.217 4.254 4.470 0.001 0.000 0.222 69 S C 2.817 177.159 174.600 -0.431 0.000 1.038 69 S CA 2.125 60.104 58.200 -0.368 0.000 1.051 69 S CB -0.612 62.397 63.200 -0.318 0.000 0.944 69 S HN 0.642 nan 8.310 nan 0.000 0.433 70 S N 2.663 118.097 115.700 -0.444 0.000 2.368 70 S HA -0.014 4.456 4.470 0.001 0.000 0.225 70 S C 2.075 176.445 174.600 -0.383 0.000 1.030 70 S CA 0.958 58.807 58.200 -0.586 0.000 0.999 70 S CB -0.783 62.241 63.200 -0.293 0.000 0.844 70 S HN 0.554 nan 8.310 nan 0.000 0.459 71 A N 1.890 124.559 122.820 -0.252 0.000 2.019 71 A HA 0.329 4.649 4.320 0.001 0.000 0.219 71 A C 2.433 179.904 177.584 -0.187 0.000 1.164 71 A CA 1.552 53.482 52.037 -0.178 0.000 0.644 71 A CB -1.241 17.686 19.000 -0.123 0.000 0.805 71 A HN 0.816 nan 8.150 nan 0.000 0.449 72 A N -0.494 122.194 122.820 -0.220 0.000 1.968 72 A HA 0.124 4.444 4.320 0.001 0.000 0.217 72 A C 1.857 179.315 177.584 -0.211 0.000 1.169 72 A CA 1.179 53.104 52.037 -0.186 0.000 0.638 72 A CB -0.355 18.538 19.000 -0.178 0.000 0.812 72 A HN 0.456 nan 8.150 nan 0.000 0.446 73 L N -1.264 119.777 121.223 -0.303 0.000 2.592 73 L HA 0.240 4.581 4.340 0.001 0.000 0.227 73 L C 1.478 178.158 176.870 -0.316 0.000 1.127 73 L CA 0.466 55.114 54.840 -0.319 0.000 0.884 73 L CB -0.128 41.674 42.059 -0.428 0.000 1.065 73 L HN 0.555 nan 8.230 nan 0.000 0.457 74 G N 0.937 109.571 108.800 -0.277 0.000 2.137 74 G HA2 -0.270 3.691 3.960 0.001 0.000 0.237 74 G HA3 -0.270 3.691 3.960 0.001 0.000 0.237 74 G C 0.178 174.914 174.900 -0.272 0.000 1.002 74 G CA -0.289 44.654 45.100 -0.261 0.000 0.702 74 G HN 0.264 nan 8.290 nan 0.000 0.515 75 L N 1.138 122.197 121.223 -0.273 0.000 2.389 75 L HA 0.251 4.592 4.340 0.001 0.000 0.265 75 L C 1.938 178.739 176.870 -0.115 0.000 1.167 75 L CA 0.143 54.856 54.840 -0.211 0.000 1.045 75 L CB 0.391 42.290 42.059 -0.266 0.000 1.351 75 L HN 0.578 nan 8.230 nan 0.000 0.419 76 Q N 0.495 120.244 119.800 -0.085 0.000 2.389 76 Q HA -0.035 4.306 4.340 0.001 0.000 0.204 76 Q C 1.590 177.621 176.000 0.051 0.000 0.944 76 Q CA 0.484 56.273 55.803 -0.023 0.000 0.908 76 Q CB 0.157 28.872 28.738 -0.038 0.000 1.002 76 Q HN 0.523 nan 8.270 nan 0.000 0.493 77 R N 0.446 120.971 120.500 0.040 0.000 2.127 77 R HA 0.166 4.507 4.340 0.001 0.000 0.217 77 R C 2.143 178.561 176.300 0.198 0.000 1.074 77 R CA 0.801 56.953 56.100 0.087 0.000 0.991 77 R CB 0.021 30.338 30.300 0.029 0.000 0.895 77 R HN 0.291 nan 8.270 nan 0.000 0.450 78 I N 0.602 121.271 120.570 0.165 0.000 2.252 78 I HA -0.219 3.952 4.170 0.001 0.000 0.245 78 I C 2.522 178.751 176.117 0.186 0.000 1.102 78 I CA 1.156 62.584 61.300 0.213 0.000 1.385 78 I CB -0.373 37.768 38.000 0.235 0.000 1.064 78 I HN 0.161 nan 8.210 nan 0.000 0.414 79 A N 0.203 123.098 122.820 0.125 0.000 1.898 79 A HA -0.261 4.059 4.320 0.001 0.000 0.216 79 A C 2.118 179.793 177.584 0.152 0.000 1.181 79 A CA 1.282 53.369 52.037 0.083 0.000 0.620 79 A CB -1.165 17.849 19.000 0.024 0.000 0.819 79 A HN 0.644 nan 8.150 nan 0.000 0.442 80 W N 0.760 122.072 121.300 0.020 0.000 2.338 80 W HA -0.216 4.445 4.660 0.001 0.000 0.304 80 W C 1.895 178.456 176.519 0.069 0.000 1.212 80 W CA 2.510 59.878 57.345 0.038 0.000 1.264 80 W CB -0.176 29.307 29.460 0.038 0.000 1.142 80 W HN 0.117 nan 8.180 nan 0.000 0.512 81 V N -0.093 120.061 119.914 0.401 0.000 2.427 81 V HA -0.341 3.780 4.120 0.001 0.000 0.248 81 V C 2.267 178.357 176.094 -0.008 0.000 1.051 81 V CA 1.796 64.228 62.300 0.221 0.000 1.048 81 V CB -1.313 30.709 31.823 0.333 0.000 0.666 81 V HN 0.354 nan 8.190 nan 0.000 0.456 82 C N -0.190 119.132 119.300 0.037 0.000 2.425 82 C HA -0.157 4.304 4.460 0.001 0.000 0.277 82 C C 2.759 177.708 174.990 -0.069 0.000 1.280 82 C CA 1.260 60.276 59.018 -0.002 0.000 1.744 82 C CB -0.824 26.933 27.740 0.029 0.000 1.989 82 C HN 0.675 nan 8.230 nan 0.000 0.491 83 E N 0.559 120.695 120.200 -0.107 0.000 2.118 83 E HA -0.202 4.149 4.350 0.001 0.000 0.195 83 E C 2.340 178.797 176.600 -0.238 0.000 0.992 83 E CA 1.041 57.345 56.400 -0.160 0.000 0.804 83 E CB 0.039 29.621 29.700 -0.196 0.000 0.741 83 E HN 0.511 nan 8.360 nan 0.000 0.458 84 R N 0.175 120.468 120.500 -0.346 0.000 2.073 84 R HA -0.064 4.277 4.340 0.001 0.000 0.229 84 R C 2.443 178.605 176.300 -0.230 0.000 1.120 84 R CA 0.824 56.725 56.100 -0.332 0.000 0.967 84 R CB -0.658 29.428 30.300 -0.356 0.000 0.862 84 R HN 0.354 nan 8.270 nan 0.000 0.436 85 I N 1.484 121.930 120.570 -0.206 0.000 2.264 85 I HA -0.312 3.859 4.170 0.001 0.000 0.248 85 I C 2.570 178.623 176.117 -0.107 0.000 1.111 85 I CA 1.429 62.634 61.300 -0.159 0.000 1.382 85 I CB -0.248 37.684 38.000 -0.113 0.000 1.060 85 I HN 0.245 nan 8.210 nan 0.000 0.418 86 Q N 0.511 120.255 119.800 -0.093 0.000 1.990 86 Q HA -0.207 4.134 4.340 0.001 0.000 0.200 86 Q C 1.976 177.918 176.000 -0.096 0.000 0.980 86 Q CA 1.824 57.585 55.803 -0.069 0.000 0.832 86 Q CB -0.305 28.407 28.738 -0.043 0.000 0.897 86 Q HN 0.594 nan 8.270 nan 0.000 0.427 87 N N 0.349 118.977 118.700 -0.121 0.000 2.205 87 N HA -0.143 4.597 4.740 0.001 0.000 0.186 87 N C 1.822 177.243 175.510 -0.147 0.000 1.015 87 N CA 0.598 53.566 53.050 -0.135 0.000 0.862 87 N CB -0.036 38.360 38.487 -0.152 0.000 0.986 87 N HN 0.145 nan 8.380 nan 0.000 0.429 88 L N -0.056 121.095 121.223 -0.121 0.000 2.141 88 L HA -0.038 4.302 4.340 0.001 0.000 0.209 88 L C 2.424 179.253 176.870 -0.068 0.000 1.094 88 L CA 0.758 55.571 54.840 -0.046 0.000 0.763 88 L CB -0.386 41.660 42.059 -0.021 0.000 0.908 88 L HN 0.254 nan 8.230 nan 0.000 0.437 89 G N -0.654 108.091 108.800 -0.092 0.000 2.572 89 G HA2 -0.132 3.829 3.960 0.001 0.000 0.216 89 G HA3 -0.132 3.829 3.960 0.001 0.000 0.216 89 G C 1.626 176.434 174.900 -0.153 0.000 1.133 89 G CA -0.036 45.005 45.100 -0.100 0.000 0.791 89 G HN 0.285 nan 8.290 nan 0.000 0.538 90 R N -0.189 120.210 120.500 -0.169 0.000 2.362 90 R HA 0.200 4.541 4.340 0.001 0.000 0.227 90 R C 0.418 176.573 176.300 -0.242 0.000 0.905 90 R CA -0.168 55.830 56.100 -0.170 0.000 1.067 90 R CB 0.142 30.368 30.300 -0.123 0.000 1.078 90 R HN 0.155 nan 8.270 nan 0.000 0.516 91 K N 0.151 120.317 120.400 -0.390 0.000 3.077 91 K HA -0.198 4.122 4.320 0.001 0.000 0.264 91 K C 0.458 176.873 176.600 -0.310 0.000 1.008 91 K CA 0.541 56.499 56.287 -0.548 0.000 0.740 91 K CB -0.531 31.595 32.500 -0.623 0.000 1.273 91 K HN 0.174 nan 8.250 nan 0.000 0.477 92 M N -0.435 118.993 119.600 -0.287 0.000 2.461 92 M HA 0.119 4.599 4.480 0.001 0.000 0.255 92 M C 0.223 176.354 176.300 -0.280 0.000 1.137 92 M CA 0.936 56.124 55.300 -0.186 0.000 1.086 92 M CB 0.142 32.679 32.600 -0.104 0.000 1.356 92 M HN 0.161 nan 8.290 nan 0.000 0.487 93 E N -0.836 119.118 120.200 -0.411 0.000 2.312 93 E HA 0.345 4.696 4.350 0.001 0.000 0.267 93 E C -0.628 175.737 176.600 -0.392 0.000 0.894 93 E CA -0.299 55.907 56.400 -0.322 0.000 0.773 93 E CB 1.592 31.183 29.700 -0.182 0.000 1.241 93 E HN 0.232 nan 8.360 nan 0.000 0.432 94 H N 0.304 119.521 119.070 0.246 0.000 3.230 94 H HA 0.216 4.772 4.556 0.001 0.000 0.259 94 H C -0.777 174.712 175.328 0.268 0.000 1.195 94 H CA -0.250 55.963 56.048 0.275 0.000 1.112 94 H CB 0.368 30.285 29.762 0.257 0.000 1.638 94 H HN 0.403 nan 8.280 nan 0.000 0.624 95 F N -1.688 118.348 119.950 0.144 0.000 2.685 95 F HA 0.640 5.167 4.527 0.001 0.000 0.315 95 F C -2.104 173.816 175.800 0.199 0.000 1.126 95 F CA -1.791 56.284 58.000 0.125 0.000 0.950 95 F CB 1.718 40.773 39.000 0.092 0.000 1.360 95 F HN -0.171 nan 8.300 nan 0.000 0.469 96 F N 2.202 122.102 119.950 -0.083 0.000 2.574 96 F HA 0.727 5.255 4.527 0.001 0.000 0.313 96 F C -2.804 173.068 175.800 0.120 0.000 1.130 96 F CA -2.514 55.393 58.000 -0.155 0.000 0.936 96 F CB 2.096 41.034 39.000 -0.103 0.000 1.219 96 F HN 0.317 nan 8.300 nan 0.000 0.445 97 P HA 0.159 nan 4.420 nan 0.000 0.271 97 P C -1.017 176.206 177.300 -0.127 0.000 1.233 97 P CA -0.096 62.888 63.100 -0.194 0.000 0.789 97 P CB 0.569 32.141 31.700 -0.214 0.000 0.951 98 N N 0.025 118.724 118.700 -0.001 0.000 2.445 98 N HA 0.063 4.803 4.740 0.001 0.000 0.264 98 N C 1.197 176.726 175.510 0.033 0.000 1.227 98 N CA -0.505 52.574 53.050 0.048 0.000 0.963 98 N CB 0.534 39.050 38.487 0.049 0.000 1.188 98 N HN 0.342 nan 8.380 nan 0.000 0.491 99 K N 0.093 120.533 120.400 0.068 0.000 2.063 99 K HA -0.174 4.146 4.320 0.001 0.000 0.208 99 K C 1.402 178.021 176.600 0.031 0.000 1.048 99 K CA 1.636 57.962 56.287 0.065 0.000 0.928 99 K CB -0.070 32.471 32.500 0.069 0.000 0.713 99 K HN 0.556 nan 8.250 nan 0.000 0.442 100 T N 0.631 115.199 114.554 0.023 0.000 2.720 100 T HA -0.198 4.153 4.350 0.001 0.000 0.268 100 T C 1.632 176.330 174.700 -0.003 0.000 1.037 100 T CA 1.683 63.789 62.100 0.011 0.000 1.144 100 T CB -0.207 68.668 68.868 0.012 0.000 0.864 100 T HN 0.431 nan 8.240 nan 0.000 0.444 101 E N 0.074 120.269 120.200 -0.008 0.000 2.077 101 E HA -0.140 4.211 4.350 0.001 0.000 0.193 101 E C 1.951 178.524 176.600 -0.046 0.000 0.989 101 E CA 0.840 57.227 56.400 -0.022 0.000 0.800 101 E CB -0.037 29.652 29.700 -0.019 0.000 0.746 101 E HN 0.196 nan 8.360 nan 0.000 0.452 102 L N 0.212 121.404 121.223 -0.052 0.000 2.044 102 L HA -0.101 4.240 4.340 0.001 0.000 0.205 102 L C 2.431 179.262 176.870 -0.064 0.000 1.075 102 L CA 0.979 55.769 54.840 -0.084 0.000 0.747 102 L CB -0.875 41.151 42.059 -0.055 0.000 0.903 102 L HN 0.086 nan 8.230 nan 0.000 0.435 103 V N 0.038 119.938 119.914 -0.024 0.000 2.688 103 V HA -0.271 3.850 4.120 0.001 0.000 0.256 103 V C 2.227 178.308 176.094 -0.022 0.000 1.084 103 V CA 1.418 63.711 62.300 -0.013 0.000 1.103 103 V CB -0.687 31.140 31.823 0.006 0.000 0.688 103 V HN 0.539 nan 8.190 nan 0.000 0.480 104 N N 0.193 118.876 118.700 -0.029 0.000 2.446 104 N HA -0.090 4.650 4.740 0.001 0.000 0.179 104 N C 1.921 177.409 175.510 -0.037 0.000 1.054 104 N CA 1.480 54.514 53.050 -0.026 0.000 0.905 104 N CB 0.226 38.700 38.487 -0.022 0.000 0.973 104 N HN 0.712 nan 8.380 nan 0.000 0.448 105 T N -1.472 113.046 114.554 -0.060 0.000 3.088 105 T HA 0.125 4.476 4.350 0.001 0.000 0.259 105 T C 1.120 175.783 174.700 -0.063 0.000 1.122 105 T CA -0.097 61.958 62.100 -0.075 0.000 1.095 105 T CB -0.065 68.727 68.868 -0.127 0.000 0.930 105 T HN 0.009 nan 8.240 nan 0.000 0.508 106 L N 2.547 123.740 121.223 -0.049 0.000 2.578 106 L HA 0.036 4.377 4.340 0.001 0.000 0.279 106 L C 2.036 178.897 176.870 -0.016 0.000 1.227 106 L CA -0.103 54.718 54.840 -0.031 0.000 0.900 106 L CB 0.507 42.557 42.059 -0.015 0.000 1.144 106 L HN 0.256 nan 8.230 nan 0.000 0.496 107 S N 1.612 117.307 115.700 -0.007 0.000 2.370 107 S HA -0.167 4.304 4.470 0.001 0.000 0.226 107 S C 0.552 175.161 174.600 0.014 0.000 1.033 107 S CA 1.517 59.721 58.200 0.006 0.000 1.011 107 S CB 0.022 63.235 63.200 0.022 0.000 0.852 107 S HN 0.779 nan 8.310 nan 0.000 0.457 108 D N -0.479 119.933 120.400 0.021 0.000 2.542 108 D HA 0.314 4.954 4.640 0.001 0.000 0.252 108 D C -0.086 176.226 176.300 0.018 0.000 1.222 108 D CA -0.454 53.560 54.000 0.023 0.000 0.895 108 D CB 1.319 42.141 40.800 0.036 0.000 1.207 108 D HN 0.160 nan 8.370 nan 0.000 0.558 109 K N 1.271 121.678 120.400 0.012 0.000 2.444 109 K HA 0.089 4.410 4.320 0.001 0.000 0.193 109 K C 1.349 177.957 176.600 0.013 0.000 1.024 109 K CA -0.056 56.237 56.287 0.010 0.000 1.077 109 K CB 0.346 32.849 32.500 0.006 0.000 0.833 109 K HN 0.139 nan 8.250 nan 0.000 0.517 110 S N 1.580 117.289 115.700 0.014 0.000 2.465 110 S HA -0.116 4.355 4.470 0.001 0.000 0.241 110 S C 1.717 176.326 174.600 0.015 0.000 1.000 110 S CA 0.745 58.953 58.200 0.013 0.000 0.964 110 S CB -0.170 63.037 63.200 0.012 0.000 0.763 110 S HN 0.257 nan 8.310 nan 0.000 0.512 111 I N 1.843 122.424 120.570 0.018 0.000 2.928 111 I HA 0.051 4.221 4.170 0.001 0.000 0.266 111 I C 1.189 177.317 176.117 0.017 0.000 1.234 111 I CA 0.761 62.072 61.300 0.018 0.000 1.483 111 I CB 0.001 38.015 38.000 0.024 0.000 1.097 111 I HN 0.311 nan 8.210 nan 0.000 0.455 112 I N -1.744 118.836 120.570 0.018 0.000 3.856 112 I HA 0.303 4.473 4.170 0.001 0.000 0.333 112 I C -0.379 175.750 176.117 0.019 0.000 1.525 112 I CA -0.298 61.014 61.300 0.020 0.000 1.173 112 I CB -1.051 36.961 38.000 0.019 0.000 1.175 112 I HN -0.029 nan 8.210 nan 0.000 0.424 113 N N 2.777 121.487 118.700 0.018 0.000 2.442 113 N HA 0.309 5.050 4.740 0.001 0.000 0.265 113 N C 1.353 176.875 175.510 0.019 0.000 1.138 113 N CA 1.280 54.340 53.050 0.016 0.000 0.956 113 N CB 1.272 39.767 38.487 0.013 0.000 1.067 113 N HN 0.616 nan 8.380 nan 0.000 0.474 114 G N 1.444 110.254 108.800 0.018 0.000 2.253 114 G HA2 -0.272 3.689 3.960 0.001 0.000 0.251 114 G HA3 -0.272 3.689 3.960 0.001 0.000 0.251 114 G C 0.349 175.263 174.900 0.022 0.000 0.998 114 G CA 0.458 45.568 45.100 0.018 0.000 0.621 114 G HN 0.679 nan 8.290 nan 0.000 0.524 115 I N -1.262 119.324 120.570 0.028 0.000 2.677 115 I HA 0.604 4.775 4.170 0.001 0.000 0.305 115 I C 0.058 176.192 176.117 0.028 0.000 0.988 115 I CA -0.954 60.366 61.300 0.033 0.000 1.260 115 I CB 1.581 39.608 38.000 0.046 0.000 1.410 115 I HN 0.127 nan 8.210 nan 0.000 0.523 116 N N 5.316 124.033 118.700 0.028 0.000 2.546 116 N HA 0.266 5.007 4.740 0.001 0.000 0.238 116 N C 1.026 176.553 175.510 0.028 0.000 0.984 116 N CA -0.647 52.417 53.050 0.024 0.000 0.935 116 N CB 1.104 39.603 38.487 0.020 0.000 1.122 116 N HN 0.898 nan 8.380 nan 0.000 0.510 117 I N -0.131 120.456 120.570 0.028 0.000 3.102 117 I HA -0.090 4.081 4.170 0.001 0.000 0.278 117 I C -0.383 175.753 176.117 0.032 0.000 1.316 117 I CA 1.061 62.380 61.300 0.032 0.000 1.425 117 I CB -0.064 37.955 38.000 0.031 0.000 1.073 117 I HN 0.247 nan 8.210 nan 0.000 0.503 118 D N 1.096 121.512 120.400 0.027 0.000 2.402 118 D HA 0.044 4.685 4.640 0.001 0.000 0.216 118 D C 1.535 177.848 176.300 0.021 0.000 1.128 118 D CA 0.099 54.114 54.000 0.024 0.000 0.833 118 D CB 0.343 41.156 40.800 0.021 0.000 0.971 118 D HN 0.476 nan 8.370 nan 0.000 0.503 119 E N 0.784 120.999 120.200 0.025 0.000 2.065 119 E HA -0.177 4.174 4.350 0.001 0.000 0.201 119 E C 0.854 177.467 176.600 0.023 0.000 1.016 119 E CA 1.201 57.616 56.400 0.025 0.000 0.818 119 E CB -0.022 29.698 29.700 0.034 0.000 0.749 119 E HN 0.186 nan 8.360 nan 0.000 0.453 120 D N 0.625 121.039 120.400 0.023 0.000 2.340 120 D HA 0.034 4.675 4.640 0.001 0.000 0.217 120 D C -0.501 175.795 176.300 -0.006 0.000 1.081 120 D CA 0.080 54.091 54.000 0.018 0.000 0.842 120 D CB -0.029 40.791 40.800 0.032 0.000 0.934 120 D HN 0.097 nan 8.370 nan 0.000 0.511 121 D N 1.968 122.365 120.400 -0.005 0.000 2.424 121 D HA 0.051 4.692 4.640 0.001 0.000 0.244 121 D C 0.619 176.910 176.300 -0.014 0.000 1.134 121 D CA 0.474 54.466 54.000 -0.014 0.000 0.881 121 D CB 1.058 41.857 40.800 -0.001 0.000 1.191 121 D HN -0.077 nan 8.370 nan 0.000 0.445 122 E N 1.418 121.603 120.200 -0.025 0.000 2.216 122 E HA 0.100 4.451 4.350 0.001 0.000 0.279 122 E C 0.133 176.725 176.600 -0.013 0.000 0.997 122 E CA -0.448 55.942 56.400 -0.017 0.000 0.817 122 E CB 1.325 31.011 29.700 -0.023 0.000 1.096 122 E HN 0.398 nan 8.360 nan 0.000 0.393 123 E N 2.689 122.885 120.200 -0.006 0.000 2.415 123 E HA 0.008 4.358 4.350 0.001 0.000 0.263 123 E C -0.316 176.281 176.600 -0.005 0.000 0.995 123 E CA -0.035 56.364 56.400 -0.003 0.000 0.915 123 E CB 0.504 30.204 29.700 0.000 0.000 0.951 123 E HN 0.397 nan 8.360 nan 0.000 0.449 124 I N 4.219 124.787 120.570 -0.003 0.000 2.278 124 I HA 0.049 4.219 4.170 0.001 0.000 0.296 124 I C 0.857 176.974 176.117 -0.002 0.000 1.121 124 I CA 0.221 61.518 61.300 -0.005 0.000 1.267 124 I CB 0.496 38.494 38.000 -0.003 0.000 1.447 124 I HN 0.444 nan 8.210 nan 0.000 0.509 125 K N 6.553 126.952 120.400 -0.002 0.000 3.129 125 K HA 0.698 5.019 4.320 0.001 0.000 0.224 125 K C -0.347 176.253 176.600 0.000 0.000 1.249 125 K CA 0.387 56.673 56.287 -0.000 0.000 1.177 125 K CB -0.083 32.417 32.500 -0.000 0.000 1.393 125 K HN 0.563 nan 8.250 nan 0.000 0.459 132 D N -2.105 118.309 120.400 0.024 0.000 2.798 132 D HA 0.142 4.782 4.640 0.001 0.000 0.265 132 D C 0.085 176.413 176.300 0.047 0.000 1.223 132 D CA 0.047 54.067 54.000 0.032 0.000 0.743 132 D CB 1.030 41.851 40.800 0.034 0.000 1.276 132 D HN 0.070 nan 8.370 nan 0.000 0.421 133 E N 0.149 120.384 120.200 0.058 0.000 2.150 133 E HA -0.139 4.212 4.350 0.001 0.000 0.193 133 E C 0.558 177.245 176.600 0.145 0.000 0.985 133 E CA 0.846 57.297 56.400 0.085 0.000 0.814 133 E CB 0.108 29.852 29.700 0.074 0.000 0.752 133 E HN 0.302 nan 8.360 nan 0.000 0.466 134 N N -0.050 118.731 118.700 0.134 0.000 2.422 134 N HA 0.002 4.743 4.740 0.001 0.000 0.181 134 N C 1.549 177.159 175.510 0.167 0.000 1.080 134 N CA 0.222 53.394 53.050 0.204 0.000 0.893 134 N CB 0.163 38.722 38.487 0.120 0.000 0.973 134 N HN -0.031 nan 8.380 nan 0.000 0.456 135 S N 1.244 116.995 115.700 0.086 0.000 2.392 135 S HA -0.138 4.332 4.470 0.001 0.000 0.232 135 S C 1.769 176.374 174.600 0.007 0.000 1.041 135 S CA 0.749 58.973 58.200 0.041 0.000 1.026 135 S CB -0.114 63.100 63.200 0.023 0.000 0.845 135 S HN 0.270 nan 8.310 nan 0.000 0.465 136 I N 0.115 120.659 120.570 -0.043 0.000 2.617 136 I HA -0.000 4.171 4.170 0.001 0.000 0.256 136 I C 1.412 177.386 176.117 -0.238 0.000 1.167 136 I CA 1.072 62.277 61.300 -0.159 0.000 1.469 136 I CB -0.308 37.542 38.000 -0.249 0.000 1.098 136 I HN 0.269 nan 8.210 nan 0.000 0.436 137 Y N -0.360 119.954 120.300 0.024 0.000 2.337 137 Y HA -0.028 4.523 4.550 0.001 0.000 0.293 137 Y C 2.260 178.146 175.900 -0.023 0.000 1.123 137 Y CA 1.014 59.115 58.100 0.001 0.000 1.201 137 Y CB -0.330 38.128 38.460 -0.004 0.000 1.011 137 Y HN 0.063 nan 8.280 nan 0.000 0.545 138 L N -0.606 120.680 121.223 0.104 0.000 2.141 138 L HA -0.194 4.147 4.340 0.001 0.000 0.209 138 L C 2.027 178.898 176.870 0.002 0.000 1.094 138 L CA 1.156 56.021 54.840 0.041 0.000 0.763 138 L CB -0.386 41.696 42.059 0.037 0.000 0.908 138 L HN 0.295 nan 8.230 nan 0.000 0.437 139 I N -0.479 120.087 120.570 -0.007 0.000 2.353 139 I HA -0.257 3.913 4.170 0.001 0.000 0.248 139 I C 2.198 178.300 176.117 -0.024 0.000 1.119 139 I CA 1.175 62.465 61.300 -0.016 0.000 1.417 139 I CB 0.031 38.022 38.000 -0.015 0.000 1.078 139 I HN 0.230 nan 8.210 nan 0.000 0.421 140 L N -0.066 121.139 121.223 -0.031 0.000 2.270 140 L HA -0.065 4.275 4.340 0.001 0.000 0.210 140 L C 2.342 179.130 176.870 -0.137 0.000 1.104 140 L CA 0.790 55.611 54.840 -0.033 0.000 0.804 140 L CB -0.150 41.904 42.059 -0.007 0.000 0.937 140 L HN 0.166 nan 8.230 nan 0.000 0.450 141 I N 0.004 120.509 120.570 -0.109 0.000 2.252 141 I HA -0.240 3.931 4.170 0.001 0.000 0.245 141 I C 2.711 178.724 176.117 -0.173 0.000 1.102 141 I CA 1.097 62.301 61.300 -0.161 0.000 1.385 141 I CB -0.302 37.650 38.000 -0.079 0.000 1.064 141 I HN 0.187 nan 8.210 nan 0.000 0.414 142 A N 0.439 123.195 122.820 -0.106 0.000 2.019 142 A HA -0.198 4.123 4.320 0.001 0.000 0.219 142 A C 2.282 179.804 177.584 -0.103 0.000 1.164 142 A CA 1.437 53.421 52.037 -0.089 0.000 0.644 142 A CB -0.352 18.619 19.000 -0.048 0.000 0.805 142 A HN 0.317 nan 8.150 nan 0.000 0.449 143 K N -0.575 119.759 120.400 -0.110 0.000 2.076 143 K HA 0.056 4.376 4.320 0.001 0.000 0.204 143 K C 2.273 178.745 176.600 -0.215 0.000 1.051 143 K CA 0.903 57.149 56.287 -0.069 0.000 0.949 143 K CB -0.220 32.317 32.500 0.063 0.000 0.726 143 K HN 0.417 nan 8.250 nan 0.000 0.443 144 A N 1.243 123.715 122.820 -0.580 0.000 2.015 144 A HA -0.130 4.191 4.320 0.001 0.000 0.219 144 A C 1.986 179.343 177.584 -0.379 0.000 1.163 144 A CA 0.987 52.467 52.037 -0.929 0.000 0.646 144 A CB -0.327 17.990 19.000 -1.138 0.000 0.806 144 A HN 0.212 nan 8.150 nan 0.000 0.448 145 L N 0.229 121.288 121.223 -0.274 0.000 2.109 145 L HA -0.055 4.286 4.340 0.001 0.000 0.207 145 L C 1.556 178.263 176.870 -0.272 0.000 1.086 145 L CA 1.910 56.603 54.840 -0.244 0.000 0.760 145 L CB -0.817 41.132 42.059 -0.184 0.000 0.910 145 L HN 0.291 nan 8.230 nan 0.000 0.437 146 N N -0.512 118.086 118.700 -0.169 0.000 2.396 146 N HA -0.175 4.566 4.740 0.001 0.000 0.180 146 N C 1.742 177.218 175.510 -0.057 0.000 1.028 146 N CA 0.919 53.902 53.050 -0.112 0.000 0.893 146 N CB -0.057 38.402 38.487 -0.047 0.000 0.967 146 N HN 0.481 nan 8.380 nan 0.000 0.440 147 Q N 0.291 120.086 119.800 -0.008 0.000 2.269 147 Q HA 0.190 4.531 4.340 0.001 0.000 0.201 147 Q C 1.731 177.769 176.000 0.064 0.000 0.946 147 Q CA 0.958 56.823 55.803 0.103 0.000 0.877 147 Q CB -0.037 28.889 28.738 0.314 0.000 0.963 147 Q HN 0.070 nan 8.270 nan 0.000 0.472 148 S N 0.067 115.736 115.700 -0.050 0.000 2.368 148 S HA -0.050 4.420 4.470 0.001 0.000 0.224 148 S C 1.722 176.231 174.600 -0.152 0.000 1.029 148 S CA 0.963 59.130 58.200 -0.054 0.000 0.988 148 S CB -0.125 62.988 63.200 -0.145 0.000 0.838 148 S HN 0.413 nan 8.310 nan 0.000 0.462 149 R N 0.511 120.763 120.500 -0.413 0.000 2.096 149 R HA -0.056 4.285 4.340 0.001 0.000 0.235 149 R C 2.280 178.621 176.300 0.068 0.000 1.127 149 R CA 1.094 57.052 56.100 -0.237 0.000 0.968 149 R CB -0.548 29.590 30.300 -0.270 0.000 0.861 149 R HN 0.299 nan 8.270 nan 0.000 0.440 150 L N 1.442 122.692 121.223 0.045 0.000 2.072 150 L HA -0.092 4.248 4.340 0.001 0.000 0.205 150 L C 1.909 178.851 176.870 0.120 0.000 1.079 150 L CA 1.833 56.721 54.840 0.081 0.000 0.752 150 L CB -0.264 41.834 42.059 0.066 0.000 0.906 150 L HN -0.003 nan 8.230 nan 0.000 0.436 151 E N -0.669 119.623 120.200 0.154 0.000 2.150 151 E HA -0.222 4.129 4.350 0.001 0.000 0.193 151 E C 2.083 178.840 176.600 0.262 0.000 0.985 151 E CA 1.069 57.577 56.400 0.180 0.000 0.814 151 E CB -0.532 29.288 29.700 0.200 0.000 0.752 151 E HN 0.513 nan 8.360 nan 0.000 0.466 152 F N 2.453 122.500 119.950 0.162 0.000 2.095 152 F HA -0.191 4.336 4.527 0.001 0.000 0.298 152 F C 2.367 178.238 175.800 0.118 0.000 1.104 152 F CA 1.717 59.845 58.000 0.213 0.000 1.232 152 F CB -0.261 38.946 39.000 0.344 0.000 0.987 152 F HN -0.097 nan 8.300 nan 0.000 0.475 153 K N 0.291 120.719 120.400 0.047 0.000 2.057 153 K HA -0.142 4.178 4.320 0.001 0.000 0.207 153 K C 2.124 178.635 176.600 -0.148 0.000 1.049 153 K CA 1.740 57.954 56.287 -0.122 0.000 0.931 153 K CB -0.332 32.179 32.500 0.018 0.000 0.714 153 K HN 0.406 nan 8.250 nan 0.000 0.440 154 L N 0.309 121.510 121.223 -0.037 0.000 2.201 154 L HA -0.078 4.263 4.340 0.001 0.000 0.212 154 L C 2.602 179.445 176.870 -0.044 0.000 1.105 154 L CA 0.903 55.723 54.840 -0.034 0.000 0.775 154 L CB -0.585 41.484 42.059 0.016 0.000 0.913 154 L HN 0.296 nan 8.230 nan 0.000 0.440 155 A N 0.381 123.186 122.820 -0.024 0.000 1.898 155 A HA -0.155 4.166 4.320 0.001 0.000 0.216 155 A C 2.441 179.975 177.584 -0.084 0.000 1.181 155 A CA 1.082 53.111 52.037 -0.012 0.000 0.620 155 A CB -0.324 18.729 19.000 0.088 0.000 0.819 155 A HN 0.295 nan 8.150 nan 0.000 0.442 156 R N -0.373 119.993 120.500 -0.223 0.000 2.062 156 R HA -0.045 4.295 4.340 0.001 0.000 0.231 156 R C 2.071 178.180 176.300 -0.319 0.000 1.136 156 R CA 1.557 57.468 56.100 -0.316 0.000 0.948 156 R CB -0.695 29.292 30.300 -0.522 0.000 0.845 156 R HN 0.558 nan 8.270 nan 0.000 0.430 157 I N 1.031 121.353 120.570 -0.413 0.000 2.163 157 I HA -0.282 3.889 4.170 0.001 0.000 0.243 157 I C 2.575 178.642 176.117 -0.083 0.000 1.085 157 I CA 1.551 62.684 61.300 -0.279 0.000 1.347 157 I CB -0.321 37.567 38.000 -0.186 0.000 1.044 157 I HN 0.181 nan 8.210 nan 0.000 0.408 158 E N 1.356 121.541 120.200 -0.024 0.000 2.150 158 E HA -0.156 4.194 4.350 0.001 0.000 0.193 158 E C 2.070 178.805 176.600 0.224 0.000 0.985 158 E CA 1.166 57.623 56.400 0.095 0.000 0.814 158 E CB -0.163 29.610 29.700 0.121 0.000 0.752 158 E HN 0.454 nan 8.360 nan 0.000 0.466 159 L N -0.172 121.158 121.223 0.179 0.000 2.341 159 L HA 0.008 4.349 4.340 0.001 0.000 0.214 159 L C 2.280 179.374 176.870 0.373 0.000 1.115 159 L CA 0.627 55.670 54.840 0.339 0.000 0.820 159 L CB -0.115 42.020 42.059 0.126 0.000 0.944 159 L HN 0.078 nan 8.230 nan 0.000 0.452 160 S N 0.115 115.911 115.700 0.160 0.000 2.400 160 S HA -0.195 4.276 4.470 0.001 0.000 0.232 160 S C 1.850 176.481 174.600 0.051 0.000 1.025 160 S CA 1.236 59.509 58.200 0.121 0.000 0.993 160 S CB -0.138 63.094 63.200 0.054 0.000 0.808 160 S HN 0.391 nan 8.310 nan 0.000 0.478 161 K N -0.219 120.129 120.400 -0.087 0.000 2.211 161 K HA -0.130 4.190 4.320 0.001 0.000 0.204 161 K C 1.208 177.537 176.600 -0.452 0.000 1.047 161 K CA 1.426 57.495 56.287 -0.363 0.000 0.935 161 K CB -0.193 31.886 32.500 -0.701 0.000 0.728 161 K HN 0.538 nan 8.250 nan 0.000 0.452 162 Y N -2.587 117.774 120.300 0.102 0.000 2.535 162 Y HA 0.088 4.638 4.550 0.001 0.000 0.264 162 Y C 1.013 176.777 175.900 -0.226 0.000 1.087 162 Y CA -0.141 57.942 58.100 -0.029 0.000 1.285 162 Y CB 0.433 38.927 38.460 0.057 0.000 1.200 162 Y HN -0.048 nan 8.280 nan 0.000 0.514 163 Y N 0.491 120.898 120.300 0.178 0.000 2.468 163 Y HA 0.148 4.698 4.550 0.001 0.000 0.268 163 Y C 0.355 176.296 175.900 0.069 0.000 1.177 163 Y CA -0.577 57.595 58.100 0.120 0.000 1.265 163 Y CB -0.144 38.382 38.460 0.109 0.000 1.103 163 Y HN 0.091 nan 8.280 nan 0.000 0.522 164 N N 1.041 119.799 118.700 0.096 0.000 2.696 164 N HA -0.212 4.529 4.740 0.001 0.000 0.249 164 N C -0.051 175.505 175.510 0.076 0.000 1.090 164 N CA 1.680 54.764 53.050 0.055 0.000 0.716 164 N CB -1.105 37.399 38.487 0.028 0.000 1.020 164 N HN 0.421 nan 8.380 nan 0.000 0.548 165 T N -1.360 113.258 114.554 0.107 0.000 2.853 165 T HA 0.243 4.594 4.350 0.001 0.000 0.311 165 T C -1.082 173.677 174.700 0.097 0.000 1.307 165 T CA -0.751 61.404 62.100 0.091 0.000 1.019 165 T CB 1.504 70.431 68.868 0.099 0.000 1.264 165 T HN 0.208 nan 8.240 nan 0.000 0.497 166 N N 3.082 121.834 118.700 0.087 0.000 2.402 166 N HA 0.228 4.969 4.740 0.001 0.000 0.252 166 N C 0.961 176.553 175.510 0.137 0.000 1.118 166 N CA -0.279 52.846 53.050 0.124 0.000 0.945 166 N CB 0.333 38.874 38.487 0.091 0.000 1.147 166 N HN 0.511 nan 8.380 nan 0.000 0.495 167 L N 3.563 124.867 121.223 0.135 0.000 2.627 167 L HA 0.046 4.387 4.340 0.001 0.000 0.233 167 L C 0.310 177.237 176.870 0.094 0.000 1.144 167 L CA -0.014 54.864 54.840 0.064 0.000 0.892 167 L CB -0.792 41.259 42.059 -0.015 0.000 1.039 167 L HN 0.637 nan 8.230 nan 0.000 0.442 168 H N 0.000 119.034 119.070 -0.060 0.000 2.539 168 H HA 0.000 4.557 4.556 0.001 0.000 0.296 168 H CA 0.000 56.006 56.048 -0.071 0.000 1.023 168 H CB 0.000 29.696 29.762 -0.109 0.000 1.292 168 H HN 0.000 nan 8.280 nan 0.000 0.496