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 3bjk_1_A DATA FIRST_RESID 13 DATA SEQUENCE SKGVLLLRTL AMPSDTNANG DIFGGWIMSQ MAMGGAILAK EIAHGRVVTV DATA SEQUENCE AVESMNFIKP ISVGDVVCCY GQCLKVGRSS IKIKVEVWVK KVASEPIGER DATA SEQUENCE YCVTDAVFTF VAVDNNGRSR TIPRENNQEL EKALALISEQ 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 13 S HA 0.000 nan 4.470 nan 0.000 0.327 13 S C 0.000 173.924 174.600 -1.127 0.000 1.055 13 S CA 0.000 56.943 58.200 -2.095 0.000 1.107 13 S CB 0.000 61.858 63.200 -2.236 0.000 0.593 14 K N 1.749 121.809 120.400 -0.566 0.000 2.235 14 K HA 0.740 5.061 4.320 0.001 0.000 0.266 14 K C 0.600 177.161 176.600 -0.065 0.000 0.980 14 K CA 0.560 56.713 56.287 -0.222 0.000 0.849 14 K CB 1.283 33.758 32.500 -0.041 0.000 1.098 14 K HN 1.027 nan 8.250 nan 0.000 0.445 15 G N 0.829 109.610 108.800 -0.032 0.000 2.500 15 G HA2 -0.201 3.759 3.960 0.001 0.000 0.209 15 G HA3 -0.201 3.759 3.960 0.001 0.000 0.209 15 G C -1.382 173.601 174.900 0.138 0.000 1.283 15 G CA -0.464 44.674 45.100 0.063 0.000 0.960 15 G HN 0.572 nan 8.290 nan 0.000 0.528 16 V N 0.314 120.313 119.914 0.142 0.000 2.644 16 V HA 0.680 4.801 4.120 0.001 0.000 0.295 16 V C 0.648 176.803 176.094 0.101 0.000 1.053 16 V CA -0.361 62.010 62.300 0.118 0.000 0.987 16 V CB 1.355 33.199 31.823 0.035 0.000 1.006 16 V HN 1.306 nan 8.190 nan 0.000 0.472 17 L N 6.221 127.428 121.223 -0.027 0.000 2.418 17 L HA 0.249 4.589 4.340 0.001 0.000 0.274 17 L C 0.532 177.259 176.870 -0.238 0.000 1.135 17 L CA 0.878 55.500 54.840 -0.363 0.000 0.870 17 L CB 0.458 42.320 42.059 -0.328 0.000 1.154 17 L HN 0.725 nan 8.230 nan 0.000 0.462 18 L N 4.972 126.031 121.223 -0.274 0.000 2.286 18 L HA 0.277 4.618 4.340 0.001 0.000 0.203 18 L C 0.058 176.821 176.870 -0.179 0.000 1.068 18 L CA 0.189 54.918 54.840 -0.184 0.000 0.811 18 L CB -0.109 41.854 42.059 -0.159 0.000 0.989 18 L HN 0.419 nan 8.230 nan 0.000 0.467 19 L N -0.553 120.545 121.223 -0.209 0.000 2.466 19 L HA 0.532 4.872 4.340 0.001 0.000 0.258 19 L C -0.991 175.788 176.870 -0.152 0.000 0.973 19 L CA -0.581 54.165 54.840 -0.157 0.000 0.826 19 L CB 2.969 44.939 42.059 -0.147 0.000 1.372 19 L HN -0.014 nan 8.230 nan 0.000 0.409 20 R N 0.642 121.089 120.500 -0.089 0.000 2.522 20 R HA 0.715 5.055 4.340 0.001 0.000 0.283 20 R C -1.412 174.896 176.300 0.014 0.000 1.074 20 R CA -0.111 55.963 56.100 -0.043 0.000 0.925 20 R CB 2.425 32.690 30.300 -0.059 0.000 1.205 20 R HN 0.724 nan 8.270 nan 0.000 0.436 21 T N 2.539 117.136 114.554 0.071 0.000 2.731 21 T HA 0.460 4.811 4.350 0.001 0.000 0.300 21 T C -2.002 172.780 174.700 0.136 0.000 1.283 21 T CA -0.560 61.611 62.100 0.117 0.000 1.005 21 T CB 1.190 70.168 68.868 0.184 0.000 1.420 21 T HN 0.354 nan 8.240 nan 0.000 0.503 22 L N 2.274 123.569 121.223 0.121 0.000 2.307 22 L HA 0.859 5.199 4.340 0.001 0.000 0.284 22 L C 0.124 177.013 176.870 0.032 0.000 1.023 22 L CA -0.373 54.509 54.840 0.070 0.000 0.810 22 L CB 1.136 43.215 42.059 0.034 0.000 1.231 22 L HN 0.789 nan 8.230 nan 0.000 0.423 23 A N 6.420 129.217 122.820 -0.037 0.000 2.454 23 A HA 0.581 4.902 4.320 0.001 0.000 0.260 23 A C -0.298 177.160 177.584 -0.210 0.000 1.106 23 A CA -0.192 51.703 52.037 -0.237 0.000 0.780 23 A CB -0.093 18.791 19.000 -0.193 0.000 1.044 23 A HN 0.661 nan 8.150 nan 0.000 0.498 24 M N 3.118 122.539 119.600 -0.297 0.000 2.598 24 M HA 0.330 4.810 4.480 0.001 0.000 0.317 24 M C -1.917 174.272 176.300 -0.184 0.000 1.179 24 M CA -2.303 52.889 55.300 -0.180 0.000 0.936 24 M CB 1.165 33.686 32.600 -0.131 0.000 1.713 24 M HN 0.260 nan 8.290 nan 0.000 0.460 25 P HA -0.146 nan 4.420 nan 0.000 0.216 25 P C 1.296 178.542 177.300 -0.090 0.000 1.150 25 P CA 1.700 64.748 63.100 -0.088 0.000 0.843 25 P CB 0.007 31.673 31.700 -0.057 0.000 0.787 26 S N -1.602 114.046 115.700 -0.086 0.000 2.474 26 S HA -0.112 4.359 4.470 0.001 0.000 0.235 26 S C 1.186 175.740 174.600 -0.077 0.000 0.997 26 S CA 1.064 59.225 58.200 -0.065 0.000 0.949 26 S CB -0.875 62.303 63.200 -0.038 0.000 0.766 26 S HN 0.140 nan 8.310 nan 0.000 0.517 27 D N 2.504 122.812 120.400 -0.154 0.000 2.427 27 D HA 0.132 4.772 4.640 0.001 0.000 0.224 27 D C 0.417 176.666 176.300 -0.085 0.000 1.157 27 D CA 0.243 54.144 54.000 -0.166 0.000 0.828 27 D CB 0.424 40.888 40.800 -0.560 0.000 0.974 27 D HN 0.625 nan 8.370 nan 0.000 0.498 28 T N -0.568 113.946 114.554 -0.066 0.000 2.899 28 T HA 0.339 4.689 4.350 0.001 0.000 0.284 28 T C 0.507 175.211 174.700 0.007 0.000 1.004 28 T CA -0.904 61.184 62.100 -0.021 0.000 1.043 28 T CB 1.704 70.547 68.868 -0.042 0.000 1.013 28 T HN -0.003 nan 8.240 nan 0.000 0.518 29 N N 0.383 119.110 118.700 0.044 0.000 2.538 29 N HA 0.501 5.242 4.740 0.001 0.000 0.292 29 N C 1.381 176.883 175.510 -0.013 0.000 1.262 29 N CA -0.528 52.532 53.050 0.016 0.000 0.976 29 N CB 0.053 38.611 38.487 0.118 0.000 1.161 29 N HN 0.682 nan 8.380 nan 0.000 0.598 30 A N -0.399 122.407 122.820 -0.022 0.000 1.972 30 A HA -0.175 4.146 4.320 0.001 0.000 0.219 30 A C 1.349 178.927 177.584 -0.011 0.000 1.169 30 A CA 1.204 53.227 52.037 -0.024 0.000 0.635 30 A CB -0.884 18.101 19.000 -0.025 0.000 0.810 30 A HN 0.727 nan 8.150 nan 0.000 0.446 31 N N -0.729 117.971 118.700 0.001 0.000 2.494 31 N HA 0.061 4.801 4.740 0.001 0.000 0.182 31 N C 1.278 176.789 175.510 0.002 0.000 1.076 31 N CA 1.183 54.235 53.050 0.003 0.000 0.908 31 N CB -0.005 38.488 38.487 0.009 0.000 0.967 31 N HN 0.714 nan 8.380 nan 0.000 0.449 32 G N 0.416 109.216 108.800 0.000 0.000 2.175 32 G HA2 -0.213 3.748 3.960 0.001 0.000 0.244 32 G HA3 -0.213 3.748 3.960 0.001 0.000 0.244 32 G C -0.298 174.602 174.900 -0.001 0.000 0.982 32 G CA 0.074 45.171 45.100 -0.005 0.000 0.641 32 G HN 0.298 nan 8.290 nan 0.000 0.527 33 D N 0.265 120.673 120.400 0.014 0.000 2.423 33 D HA 0.494 5.134 4.640 0.001 0.000 0.255 33 D C 1.050 177.368 176.300 0.029 0.000 1.174 33 D CA -0.460 53.554 54.000 0.023 0.000 1.008 33 D CB 0.646 41.469 40.800 0.038 0.000 1.101 33 D HN 0.025 nan 8.370 nan 0.000 0.516 34 I N 1.241 121.828 120.570 0.029 0.000 2.529 34 I HA 0.013 4.183 4.170 0.001 0.000 0.284 34 I C 0.504 176.708 176.117 0.146 0.000 1.082 34 I CA -0.402 60.913 61.300 0.024 0.000 1.406 34 I CB -0.322 37.649 38.000 -0.048 0.000 1.405 34 I HN 0.242 nan 8.210 nan 0.000 0.548 35 F N 5.690 125.655 119.950 0.024 0.000 2.572 35 F HA 0.271 4.798 4.527 0.002 0.000 0.370 35 F C 1.431 177.305 175.800 0.124 0.000 1.103 35 F CA -0.392 57.641 58.000 0.054 0.000 1.286 35 F CB 0.854 39.892 39.000 0.062 0.000 1.105 35 F HN 0.646 nan 8.300 nan 0.000 0.583 36 G N 4.155 112.684 108.800 -0.452 0.000 2.469 36 G HA2 -0.247 3.714 3.960 0.001 0.000 0.220 36 G HA3 -0.247 3.714 3.960 0.001 0.000 0.220 36 G C 1.614 176.133 174.900 -0.634 0.000 1.136 36 G CA 0.690 45.467 45.100 -0.539 0.000 0.759 36 G HN 1.025 nan 8.290 nan 0.000 0.562 37 G N -0.182 107.654 108.800 -1.606 0.000 2.442 37 G HA2 -0.266 3.694 3.960 0.001 0.000 0.219 37 G HA3 -0.266 3.694 3.960 0.001 0.000 0.219 37 G C 1.567 176.300 174.900 -0.277 0.000 1.141 37 G CA 0.976 45.496 45.100 -0.967 0.000 0.763 37 G HN 0.510 nan 8.290 nan 0.000 0.554 38 W N 1.198 122.314 121.300 -0.307 0.000 2.358 38 W HA 0.008 4.668 4.660 -0.000 0.000 0.303 38 W C 2.353 178.868 176.519 -0.008 0.000 1.208 38 W CA 1.356 58.696 57.345 -0.009 0.000 1.274 38 W CB -0.152 29.368 29.460 0.100 0.000 1.138 38 W HN 0.178 nan 8.180 nan 0.000 0.515 39 I N 0.333 120.986 120.570 0.138 0.000 2.226 39 I HA -0.377 3.793 4.170 0.001 0.000 0.245 39 I C 2.498 178.598 176.117 -0.029 0.000 1.100 39 I CA 1.605 62.945 61.300 0.066 0.000 1.374 39 I CB -0.682 37.483 38.000 0.275 0.000 1.057 39 I HN 0.020 nan 8.210 nan 0.000 0.413 40 M N 0.016 119.646 119.600 0.050 0.000 2.108 40 M HA -0.205 4.275 4.480 0.001 0.000 0.261 40 M C 2.527 178.834 176.300 0.012 0.000 1.066 40 M CA 1.738 57.093 55.300 0.092 0.000 1.107 40 M CB -0.473 32.197 32.600 0.118 0.000 1.356 40 M HN 0.159 nan 8.290 nan 0.000 0.406 41 S N -0.174 115.467 115.700 -0.097 0.000 2.368 41 S HA -0.132 4.338 4.470 0.001 0.000 0.224 41 S C 1.895 176.340 174.600 -0.258 0.000 1.029 41 S CA 0.948 59.062 58.200 -0.143 0.000 0.988 41 S CB -0.240 62.867 63.200 -0.155 0.000 0.838 41 S HN 0.437 nan 8.310 nan 0.000 0.462 42 Q N 0.884 120.416 119.800 -0.446 0.000 2.061 42 Q HA -0.064 4.276 4.340 0.001 0.000 0.204 42 Q C 2.239 178.066 176.000 -0.289 0.000 0.984 42 Q CA 1.323 56.853 55.803 -0.455 0.000 0.846 42 Q CB -0.536 27.800 28.738 -0.670 0.000 0.902 42 Q HN 0.577 nan 8.270 nan 0.000 0.421 43 M N -0.143 119.324 119.600 -0.221 0.000 2.108 43 M HA -0.197 4.284 4.480 0.001 0.000 0.261 43 M C 2.283 178.253 176.300 -0.551 0.000 1.066 43 M CA 1.778 56.938 55.300 -0.234 0.000 1.107 43 M CB -0.438 32.161 32.600 -0.002 0.000 1.356 43 M HN 0.185 nan 8.290 nan 0.000 0.406 44 A N -0.028 122.512 122.820 -0.466 0.000 1.897 44 A HA -0.155 4.166 4.320 0.001 0.000 0.215 44 A C 2.178 179.600 177.584 -0.271 0.000 1.181 44 A CA 1.507 53.229 52.037 -0.524 0.000 0.620 44 A CB -0.649 18.314 19.000 -0.061 0.000 0.821 44 A HN 0.558 nan 8.150 nan 0.000 0.443 45 M N -0.136 119.341 119.600 -0.205 0.000 2.117 45 M HA -0.095 4.386 4.480 0.001 0.000 0.262 45 M C 2.028 178.211 176.300 -0.195 0.000 1.065 45 M CA 2.042 57.244 55.300 -0.164 0.000 1.114 45 M CB -0.411 32.096 32.600 -0.154 0.000 1.361 45 M HN 0.370 nan 8.290 nan 0.000 0.408 46 G N -0.876 107.790 108.800 -0.224 0.000 2.404 46 G HA2 -0.105 3.855 3.960 0.001 0.000 0.215 46 G HA3 -0.105 3.855 3.960 0.001 0.000 0.215 46 G C 1.419 176.183 174.900 -0.228 0.000 1.174 46 G CA 0.730 45.707 45.100 -0.205 0.000 0.780 46 G HN 0.610 nan 8.290 nan 0.000 0.537 47 G N 1.188 109.826 108.800 -0.269 0.000 2.440 47 G HA2 0.004 3.965 3.960 0.001 0.000 0.218 47 G HA3 0.004 3.965 3.960 0.001 0.000 0.218 47 G C 2.049 176.610 174.900 -0.565 0.000 1.154 47 G CA 1.612 46.575 45.100 -0.228 0.000 0.767 47 G HN 0.654 nan 8.290 nan 0.000 0.552 48 A N 0.558 123.061 122.820 -0.528 0.000 1.969 48 A HA 0.087 4.407 4.320 0.001 0.000 0.218 48 A C 2.388 179.700 177.584 -0.453 0.000 1.169 48 A CA 1.157 52.779 52.037 -0.691 0.000 0.635 48 A CB -0.313 18.556 19.000 -0.217 0.000 0.810 48 A HN 0.394 nan 8.150 nan 0.000 0.445 49 I N -0.863 119.530 120.570 -0.296 0.000 2.163 49 I HA -0.255 3.915 4.170 0.001 0.000 0.243 49 I C 2.428 178.419 176.117 -0.210 0.000 1.085 49 I CA 1.393 62.568 61.300 -0.209 0.000 1.347 49 I CB -0.261 37.644 38.000 -0.158 0.000 1.044 49 I HN 0.409 nan 8.210 nan 0.000 0.408 50 L N 1.022 122.105 121.223 -0.235 0.000 2.093 50 L HA -0.081 4.260 4.340 0.001 0.000 0.208 50 L C 2.507 179.249 176.870 -0.214 0.000 1.085 50 L CA 2.002 56.734 54.840 -0.180 0.000 0.755 50 L CB -0.810 41.166 42.059 -0.139 0.000 0.904 50 L HN 0.171 nan 8.230 nan 0.000 0.435 51 A N -0.422 122.156 122.820 -0.404 0.000 1.902 51 A HA -0.239 4.081 4.320 0.001 0.000 0.217 51 A C 2.320 179.773 177.584 -0.219 0.000 1.181 51 A CA 1.992 53.797 52.037 -0.387 0.000 0.623 51 A CB -0.500 17.990 19.000 -0.850 0.000 0.818 51 A HN 0.506 nan 8.150 nan 0.000 0.443 52 K N -0.264 120.004 120.400 -0.220 0.000 2.097 52 K HA -0.153 4.167 4.320 0.001 0.000 0.206 52 K C 1.990 178.567 176.600 -0.039 0.000 1.049 52 K CA 1.612 57.835 56.287 -0.107 0.000 0.933 52 K CB -0.173 32.263 32.500 -0.107 0.000 0.717 52 K HN 0.634 nan 8.250 nan 0.000 0.442 53 E N 0.754 120.923 120.200 -0.050 0.000 2.038 53 E HA -0.191 4.160 4.350 0.001 0.000 0.195 53 E C 2.040 178.702 176.600 0.103 0.000 1.000 53 E CA 1.260 57.667 56.400 0.012 0.000 0.803 53 E CB -0.127 29.558 29.700 -0.025 0.000 0.750 53 E HN 0.245 nan 8.360 nan 0.000 0.448 54 I N 0.868 121.450 120.570 0.019 0.000 2.226 54 I HA -0.262 3.908 4.170 0.001 0.000 0.245 54 I C 2.326 178.427 176.117 -0.026 0.000 1.100 54 I CA 1.069 62.366 61.300 -0.005 0.000 1.374 54 I CB -0.191 37.790 38.000 -0.031 0.000 1.057 54 I HN 0.089 nan 8.210 nan 0.000 0.413 55 A N -1.283 121.538 122.820 0.001 0.000 2.206 55 A HA -0.123 4.198 4.320 0.001 0.000 0.211 55 A C 0.726 178.357 177.584 0.078 0.000 1.158 55 A CA 0.422 52.459 52.037 0.001 0.000 0.761 55 A CB -0.570 18.433 19.000 0.005 0.000 0.801 55 A HN 0.602 nan 8.150 nan 0.000 0.473 56 H N -1.879 117.172 119.070 -0.032 0.000 2.791 56 H HA -0.108 4.449 4.556 0.001 0.000 0.302 56 H C 0.797 176.110 175.328 -0.025 0.000 1.198 56 H CA 1.025 57.057 56.048 -0.027 0.000 1.145 56 H CB -1.651 28.099 29.762 -0.019 0.000 1.385 56 H HN 1.234 nan 8.280 nan 0.000 0.409 57 G N -1.675 107.165 108.800 0.066 0.000 2.398 57 G HA2 0.225 4.185 3.960 0.001 0.000 0.251 57 G HA3 0.225 4.185 3.960 0.001 0.000 0.251 57 G C -0.869 174.035 174.900 0.007 0.000 1.277 57 G CA -0.711 44.403 45.100 0.023 0.000 0.927 57 G HN 0.264 nan 8.290 nan 0.000 0.477 58 R N -0.428 120.077 120.500 0.008 0.000 2.679 58 R HA 0.444 4.784 4.340 0.001 0.000 0.268 58 R C 0.355 176.665 176.300 0.016 0.000 1.044 58 R CA 0.518 56.622 56.100 0.007 0.000 1.105 58 R CB 0.918 31.226 30.300 0.012 0.000 0.989 58 R HN 1.034 nan 8.270 nan 0.000 0.447 59 V N -0.688 119.239 119.914 0.021 0.000 3.160 59 V HA 0.775 4.895 4.120 0.001 0.000 0.310 59 V C -0.385 175.763 176.094 0.091 0.000 1.181 59 V CA -1.011 61.324 62.300 0.058 0.000 1.047 59 V CB 2.107 33.959 31.823 0.048 0.000 1.068 59 V HN 0.553 nan 8.190 nan 0.000 0.441 60 V N -1.504 118.490 119.914 0.132 0.000 2.864 60 V HA 0.787 4.907 4.120 0.001 0.000 0.314 60 V C -0.048 176.175 176.094 0.216 0.000 1.073 60 V CA -0.338 62.047 62.300 0.141 0.000 0.956 60 V CB 1.578 33.452 31.823 0.084 0.000 1.023 60 V HN 1.009 nan 8.190 nan 0.000 0.435 61 T N 2.791 117.459 114.554 0.190 0.000 2.743 61 T HA 0.474 4.825 4.350 0.001 0.000 0.293 61 T C 0.888 175.590 174.700 0.003 0.000 0.945 61 T CA 0.307 62.472 62.100 0.107 0.000 1.030 61 T CB 1.224 70.191 68.868 0.166 0.000 0.912 61 T HN 1.249 nan 8.240 nan 0.000 0.483 62 V N 0.519 120.385 119.914 -0.081 0.000 3.484 62 V HA 0.825 4.946 4.120 0.001 0.000 0.252 62 V C 0.458 176.495 176.094 -0.096 0.000 1.282 62 V CA 0.354 62.618 62.300 -0.059 0.000 1.104 62 V CB -0.301 31.502 31.823 -0.033 0.000 0.868 62 V HN 0.898 nan 8.190 nan 0.000 0.457 63 A N -0.355 122.366 122.820 -0.166 0.000 2.612 63 A HA 0.835 5.155 4.320 0.001 0.000 0.293 63 A C -1.313 176.086 177.584 -0.308 0.000 1.075 63 A CA -0.292 51.633 52.037 -0.187 0.000 0.680 63 A CB 2.053 20.967 19.000 -0.143 0.000 1.279 63 A HN 0.630 nan 8.150 nan 0.000 0.411 64 V N 0.615 120.324 119.914 -0.341 0.000 2.789 64 V HA 0.686 4.806 4.120 0.001 0.000 0.311 64 V C -0.566 175.334 176.094 -0.324 0.000 1.073 64 V CA -0.528 61.459 62.300 -0.522 0.000 0.921 64 V CB 1.791 33.190 31.823 -0.707 0.000 1.009 64 V HN 0.973 nan 8.190 nan 0.000 0.426 65 E N 1.090 121.106 120.200 -0.308 0.000 2.340 65 E HA 0.590 4.940 4.350 0.001 0.000 0.273 65 E C -0.503 175.987 176.600 -0.184 0.000 0.891 65 E CA -0.847 55.437 56.400 -0.193 0.000 0.757 65 E CB 1.923 31.543 29.700 -0.134 0.000 1.231 65 E HN 0.632 nan 8.360 nan 0.000 0.439 66 S N 1.056 116.674 115.700 -0.137 0.000 3.628 66 S HA -0.236 4.235 4.470 0.001 0.000 0.373 66 S C -0.189 174.320 174.600 -0.151 0.000 0.968 66 S CA 0.613 58.744 58.200 -0.115 0.000 1.215 66 S CB -1.168 61.982 63.200 -0.084 0.000 0.912 66 S HN 0.605 nan 8.310 nan 0.000 0.495 67 M N 2.131 121.613 119.600 -0.197 0.000 2.162 67 M HA 0.258 4.738 4.480 0.001 0.000 0.356 67 M C -0.423 175.691 176.300 -0.310 0.000 1.303 67 M CA 0.183 55.311 55.300 -0.288 0.000 1.116 67 M CB 0.340 32.738 32.600 -0.337 0.000 1.632 67 M HN 0.210 nan 8.290 nan 0.000 0.469 68 N N 5.438 123.912 118.700 -0.377 0.000 2.346 68 N HA 0.364 5.104 4.740 0.001 0.000 0.289 68 N C -1.900 173.365 175.510 -0.408 0.000 1.027 68 N CA -0.273 52.613 53.050 -0.273 0.000 0.864 68 N CB 1.409 39.815 38.487 -0.135 0.000 1.370 68 N HN 0.542 nan 8.380 nan 0.000 0.481 69 F N 2.207 122.150 119.950 -0.012 0.000 2.350 69 F HA 0.412 4.940 4.527 0.001 0.000 0.365 69 F C 1.590 177.384 175.800 -0.010 0.000 1.122 69 F CA -0.552 57.445 58.000 -0.005 0.000 1.139 69 F CB 0.730 39.729 39.000 -0.002 0.000 1.220 69 F HN 0.438 nan 8.300 nan 0.000 0.499 70 I N 1.449 122.082 120.570 0.104 0.000 2.512 70 I HA 0.063 4.234 4.170 0.001 0.000 0.247 70 I C 0.416 176.561 176.117 0.048 0.000 1.094 70 I CA 0.740 62.064 61.300 0.040 0.000 1.427 70 I CB 0.058 38.043 38.000 -0.025 0.000 1.149 70 I HN 0.336 nan 8.210 nan 0.000 0.438 71 K N 0.424 120.870 120.400 0.075 0.000 2.512 71 K HA 0.406 4.726 4.320 0.001 0.000 0.263 71 K C -2.608 174.067 176.600 0.124 0.000 0.966 71 K CA -1.743 54.588 56.287 0.072 0.000 0.851 71 K CB 2.079 34.611 32.500 0.053 0.000 1.395 71 K HN -0.215 nan 8.250 nan 0.000 0.440 72 P HA 0.218 nan 4.420 nan 0.000 0.275 72 P C -0.689 176.697 177.300 0.143 0.000 1.228 72 P CA -0.165 63.002 63.100 0.111 0.000 0.786 72 P CB 0.660 32.404 31.700 0.073 0.000 0.927 73 I N 1.062 121.711 120.570 0.132 0.000 2.440 73 I HA 0.184 4.355 4.170 0.001 0.000 0.294 73 I C 0.796 176.954 176.117 0.067 0.000 0.995 73 I CA -0.232 61.138 61.300 0.117 0.000 1.306 73 I CB 1.075 39.158 38.000 0.139 0.000 1.407 73 I HN 0.246 nan 8.210 nan 0.000 0.501 74 S N 3.908 119.641 115.700 0.054 0.000 2.549 74 S HA 0.370 4.841 4.470 0.001 0.000 0.297 74 S C -0.208 174.384 174.600 -0.014 0.000 1.115 74 S CA -0.679 57.536 58.200 0.025 0.000 1.059 74 S CB 1.919 65.145 63.200 0.044 0.000 1.046 74 S HN 0.302 nan 8.310 nan 0.000 0.506 75 V N 2.746 122.638 119.914 -0.035 0.000 2.644 75 V HA 0.258 4.378 4.120 0.001 0.000 0.305 75 V C 1.530 177.605 176.094 -0.032 0.000 1.053 75 V CA 1.840 64.106 62.300 -0.058 0.000 1.186 75 V CB -0.095 31.696 31.823 -0.054 0.000 0.895 75 V HN 1.302 nan 8.190 nan 0.000 0.490 76 G N 3.759 112.536 108.800 -0.038 0.000 2.217 76 G HA2 -0.197 3.763 3.960 0.001 0.000 0.246 76 G HA3 -0.197 3.763 3.960 0.001 0.000 0.246 76 G C -0.027 174.873 174.900 0.000 0.000 0.990 76 G CA 0.059 45.150 45.100 -0.015 0.000 0.627 76 G HN 0.689 nan 8.290 nan 0.000 0.522 77 D N 0.615 121.017 120.400 0.003 0.000 2.443 77 D HA 0.394 5.034 4.640 0.001 0.000 0.239 77 D C 0.873 177.192 176.300 0.031 0.000 1.136 77 D CA 0.034 54.044 54.000 0.016 0.000 0.879 77 D CB 1.515 42.327 40.800 0.020 0.000 1.195 77 D HN 0.187 nan 8.370 nan 0.000 0.443 78 V N 2.659 122.595 119.914 0.037 0.000 2.488 78 V HA 0.132 4.253 4.120 0.001 0.000 0.277 78 V C 0.386 176.534 176.094 0.089 0.000 1.046 78 V CA -0.418 61.917 62.300 0.059 0.000 0.986 78 V CB 1.344 33.196 31.823 0.048 0.000 0.989 78 V HN 0.205 nan 8.190 nan 0.000 0.475 79 V N 4.701 124.695 119.914 0.133 0.000 2.384 79 V HA 0.398 4.519 4.120 0.001 0.000 0.287 79 V C -0.122 176.048 176.094 0.126 0.000 1.020 79 V CA -0.415 61.993 62.300 0.179 0.000 0.850 79 V CB 1.482 33.500 31.823 0.325 0.000 0.987 79 V HN 0.983 nan 8.190 nan 0.000 0.436 80 C N 4.258 123.636 119.300 0.131 0.000 2.455 80 C HA 0.644 5.104 4.460 0.001 0.000 0.320 80 C C 0.241 175.253 174.990 0.037 0.000 1.226 80 C CA -0.738 58.290 59.018 0.017 0.000 1.569 80 C CB 0.884 28.648 27.740 0.040 0.000 2.200 80 C HN 0.915 nan 8.230 nan 0.000 0.491 81 C N 2.829 122.050 119.300 -0.131 0.000 2.351 81 C HA 0.654 5.114 4.460 0.001 0.000 0.326 81 C C -0.712 174.136 174.990 -0.237 0.000 1.272 81 C CA -0.608 58.377 59.018 -0.056 0.000 1.650 81 C CB -0.517 27.173 27.740 -0.083 0.000 2.257 81 C HN 0.824 nan 8.230 nan 0.000 0.505 82 Y N 0.766 121.108 120.300 0.071 0.000 2.409 82 Y HA 0.640 5.191 4.550 0.001 0.000 0.339 82 Y C 0.718 176.643 175.900 0.043 0.000 1.033 82 Y CA -0.044 58.073 58.100 0.029 0.000 1.094 82 Y CB 1.818 40.283 38.460 0.008 0.000 1.210 82 Y HN 0.820 nan 8.280 nan 0.000 0.456 83 G N 1.866 110.761 108.800 0.160 0.000 2.530 83 G HA2 0.585 4.545 3.960 0.001 0.000 0.316 83 G HA3 0.585 4.545 3.960 0.001 0.000 0.316 83 G C -1.575 173.387 174.900 0.102 0.000 1.298 83 G CA -0.799 44.365 45.100 0.107 0.000 0.948 83 G HN 0.559 nan 8.290 nan 0.000 0.486 84 Q N 1.041 120.903 119.800 0.103 0.000 2.339 84 Q HA 0.319 4.660 4.340 0.001 0.000 0.268 84 Q C -0.398 175.649 176.000 0.078 0.000 1.027 84 Q CA -0.642 55.209 55.803 0.080 0.000 0.759 84 Q CB 2.373 31.158 28.738 0.078 0.000 1.244 84 Q HN 0.612 nan 8.270 nan 0.000 0.464 85 C N 4.060 123.397 119.300 0.061 0.000 2.637 85 C HA 0.234 4.694 4.460 0.001 0.000 0.418 85 C C 1.245 176.268 174.990 0.056 0.000 1.319 85 C CA -0.142 58.914 59.018 0.064 0.000 1.949 85 C CB -0.584 27.182 27.740 0.045 0.000 2.639 85 C HN 0.994 nan 8.230 nan 0.000 0.594 86 L N 3.709 124.969 121.223 0.061 0.000 2.609 86 L HA 0.374 4.714 4.340 0.001 0.000 0.230 86 L C 0.771 177.664 176.870 0.037 0.000 1.087 86 L CA 0.322 55.190 54.840 0.046 0.000 0.874 86 L CB -0.385 41.702 42.059 0.047 0.000 1.114 86 L HN 0.692 nan 8.230 nan 0.000 0.488 87 K N 0.574 121.000 120.400 0.042 0.000 2.583 87 K HA 0.401 4.721 4.320 0.001 0.000 0.260 87 K C -2.091 174.532 176.600 0.039 0.000 0.931 87 K CA -0.316 55.991 56.287 0.033 0.000 0.849 87 K CB 2.935 35.453 32.500 0.029 0.000 1.347 87 K HN -0.284 nan 8.250 nan 0.000 0.425 88 V N 2.795 122.725 119.914 0.026 0.000 2.482 88 V HA 0.494 4.614 4.120 0.001 0.000 0.295 88 V C 0.650 176.754 176.094 0.016 0.000 1.026 88 V CA -0.453 61.861 62.300 0.024 0.000 0.856 88 V CB 1.408 33.238 31.823 0.011 0.000 1.001 88 V HN 0.922 nan 8.190 nan 0.000 0.424 89 G N 3.032 111.844 108.800 0.020 0.000 2.574 89 G HA2 0.318 4.278 3.960 0.001 0.000 0.248 89 G HA3 0.318 4.278 3.960 0.001 0.000 0.248 89 G C 0.773 175.679 174.900 0.008 0.000 1.422 89 G CA -0.098 45.010 45.100 0.014 0.000 1.051 89 G HN 0.671 nan 8.290 nan 0.000 0.560 90 R N -1.026 119.478 120.500 0.007 0.000 2.080 90 R HA -0.110 4.230 4.340 0.001 0.000 0.236 90 R C 2.327 178.631 176.300 0.007 0.000 1.137 90 R CA 2.560 58.663 56.100 0.004 0.000 0.943 90 R CB -0.350 29.952 30.300 0.005 0.000 0.846 90 R HN 0.498 nan 8.270 nan 0.000 0.431 91 S N -0.990 114.720 115.700 0.016 0.000 2.549 91 S HA 0.099 4.570 4.470 0.001 0.000 0.225 91 S C 0.417 175.043 174.600 0.043 0.000 1.039 91 S CA -0.153 58.061 58.200 0.025 0.000 0.942 91 S CB 0.373 63.588 63.200 0.025 0.000 0.881 91 S HN 0.350 nan 8.310 nan 0.000 0.503 92 S N 1.404 117.130 115.700 0.043 0.000 2.585 92 S HA 0.777 5.247 4.470 0.001 0.000 0.277 92 S C -0.555 174.092 174.600 0.078 0.000 1.241 92 S CA -0.751 57.488 58.200 0.064 0.000 1.041 92 S CB 0.666 63.893 63.200 0.044 0.000 0.987 92 S HN 0.395 nan 8.310 nan 0.000 0.512 93 I N 1.301 121.949 120.570 0.131 0.000 2.512 93 I HA 0.392 4.563 4.170 0.001 0.000 0.287 93 I C -0.548 175.697 176.117 0.213 0.000 1.069 93 I CA -0.600 60.794 61.300 0.157 0.000 1.056 93 I CB 2.212 40.317 38.000 0.174 0.000 1.229 93 I HN 0.562 nan 8.210 nan 0.000 0.429 94 K N 6.929 127.418 120.400 0.148 0.000 2.235 94 K HA 0.710 5.031 4.320 0.001 0.000 0.266 94 K C -1.050 175.654 176.600 0.172 0.000 0.980 94 K CA -0.528 55.844 56.287 0.142 0.000 0.849 94 K CB 2.242 34.785 32.500 0.070 0.000 1.098 94 K HN 0.475 nan 8.250 nan 0.000 0.445 95 I N 2.882 123.600 120.570 0.247 0.000 2.447 95 I HA 0.212 4.383 4.170 0.001 0.000 0.287 95 I C -0.251 176.001 176.117 0.226 0.000 1.023 95 I CA -0.853 60.589 61.300 0.235 0.000 1.083 95 I CB 1.833 40.007 38.000 0.290 0.000 1.245 95 I HN 0.399 nan 8.210 nan 0.000 0.434 96 K N 6.054 126.549 120.400 0.158 0.000 2.349 96 K HA 0.446 4.766 4.320 0.001 0.000 0.288 96 K C -1.127 175.578 176.600 0.176 0.000 1.058 96 K CA -0.261 56.117 56.287 0.151 0.000 0.953 96 K CB 0.871 33.433 32.500 0.104 0.000 0.997 96 K HN 0.414 nan 8.250 nan 0.000 0.477 97 V N 4.507 124.547 119.914 0.209 0.000 2.459 97 V HA 0.284 4.404 4.120 0.001 0.000 0.295 97 V C -0.493 175.708 176.094 0.179 0.000 1.029 97 V CA -0.735 61.675 62.300 0.182 0.000 0.874 97 V CB 1.541 33.452 31.823 0.146 0.000 0.985 97 V HN 0.823 nan 8.190 nan 0.000 0.438 98 E N 2.702 123.043 120.200 0.234 0.000 2.187 98 E HA 0.556 4.907 4.350 0.001 0.000 0.268 98 E C -1.389 175.422 176.600 0.352 0.000 0.896 98 E CA -0.627 55.937 56.400 0.273 0.000 0.766 98 E CB 2.574 32.535 29.700 0.434 0.000 1.142 98 E HN 0.467 nan 8.360 nan 0.000 0.408 99 V N 3.459 123.492 119.914 0.199 0.000 2.407 99 V HA 0.299 4.420 4.120 0.001 0.000 0.278 99 V C -0.840 175.345 176.094 0.152 0.000 1.037 99 V CA -0.579 61.847 62.300 0.209 0.000 0.900 99 V CB 0.225 32.117 31.823 0.114 0.000 0.983 99 V HN 0.598 nan 8.190 nan 0.000 0.459 100 W N 2.983 124.371 121.300 0.147 0.000 2.666 100 W HA 0.718 5.379 4.660 0.001 0.000 0.334 100 W C -0.442 176.091 176.519 0.022 0.000 1.051 100 W CA -0.587 56.816 57.345 0.096 0.000 1.224 100 W CB 1.808 31.367 29.460 0.164 0.000 1.405 100 W HN 0.275 nan 8.180 nan 0.000 0.513 101 V N 2.806 122.753 119.914 0.055 0.000 2.667 101 V HA 0.498 4.619 4.120 0.001 0.000 0.308 101 V C -0.497 175.525 176.094 -0.119 0.000 1.048 101 V CA -1.345 60.901 62.300 -0.091 0.000 0.928 101 V CB 1.814 33.465 31.823 -0.287 0.000 1.004 101 V HN 0.427 nan 8.190 nan 0.000 0.444 102 K N 3.419 123.794 120.400 -0.041 0.000 2.426 102 K HA 0.465 4.785 4.320 0.001 0.000 0.254 102 K C -0.960 175.630 176.600 -0.016 0.000 0.936 102 K CA -0.849 55.429 56.287 -0.016 0.000 0.801 102 K CB 1.184 33.709 32.500 0.040 0.000 1.139 102 K HN 0.387 nan 8.250 nan 0.000 0.424 103 K N 4.068 124.465 120.400 -0.005 0.000 2.284 103 K HA 0.108 4.428 4.320 0.001 0.000 0.287 103 K C 0.792 177.409 176.600 0.028 0.000 1.081 103 K CA -0.088 56.213 56.287 0.022 0.000 0.910 103 K CB 1.252 33.783 32.500 0.051 0.000 1.088 103 K HN 0.551 nan 8.250 nan 0.000 0.478 104 V N -0.586 119.343 119.914 0.024 0.000 3.455 104 V HA 0.337 4.457 4.120 0.001 0.000 0.250 104 V C 0.997 177.103 176.094 0.021 0.000 1.230 104 V CA 0.703 63.017 62.300 0.023 0.000 1.105 104 V CB 0.370 32.205 31.823 0.021 0.000 0.850 104 V HN 0.499 nan 8.190 nan 0.000 0.461 105 A N 0.666 123.499 122.820 0.021 0.000 2.592 105 A HA 0.741 5.061 4.320 0.001 0.000 0.290 105 A C 0.509 178.105 177.584 0.020 0.000 0.998 105 A CA 0.492 52.540 52.037 0.018 0.000 0.983 105 A CB 0.014 19.022 19.000 0.013 0.000 1.240 105 A HN 0.719 nan 8.150 nan 0.000 0.535 106 S N -0.562 115.155 115.700 0.027 0.000 2.569 106 S HA 0.693 5.163 4.470 0.001 0.000 0.280 106 S C -0.991 173.633 174.600 0.040 0.000 1.111 106 S CA -0.838 57.381 58.200 0.032 0.000 0.887 106 S CB 1.535 64.756 63.200 0.035 0.000 1.095 106 S HN 0.172 nan 8.310 nan 0.000 0.476 107 E N 2.039 122.263 120.200 0.040 0.000 2.301 107 E HA 0.456 4.806 4.350 0.001 0.000 0.275 107 E C -2.390 174.246 176.600 0.061 0.000 1.030 107 E CA -1.769 54.657 56.400 0.044 0.000 0.852 107 E CB 0.600 30.320 29.700 0.034 0.000 1.060 107 E HN 0.466 nan 8.360 nan 0.000 0.401 108 P HA 0.378 nan 4.420 nan 0.000 0.290 108 P C -0.200 177.140 177.300 0.066 0.000 1.276 108 P CA -0.490 62.648 63.100 0.063 0.000 0.808 108 P CB 0.785 32.524 31.700 0.065 0.000 0.966 109 I N 1.835 122.435 120.570 0.050 0.000 2.588 109 I HA 0.253 4.424 4.170 0.001 0.000 0.283 109 I C 1.556 177.702 176.117 0.048 0.000 1.119 109 I CA 1.331 62.657 61.300 0.044 0.000 1.419 109 I CB 0.148 38.168 38.000 0.033 0.000 1.394 109 I HN 0.808 nan 8.210 nan 0.000 0.562 110 G N 4.219 113.047 108.800 0.047 0.000 2.225 110 G HA2 -0.315 3.645 3.960 0.001 0.000 0.254 110 G HA3 -0.315 3.645 3.960 0.001 0.000 0.254 110 G C 0.356 175.297 174.900 0.068 0.000 0.988 110 G CA 0.197 45.326 45.100 0.048 0.000 0.625 110 G HN 0.673 nan 8.290 nan 0.000 0.527 111 E N 0.862 121.115 120.200 0.088 0.000 2.417 111 E HA 0.433 4.783 4.350 0.001 0.000 0.261 111 E C 0.410 177.074 176.600 0.107 0.000 1.000 111 E CA 0.031 56.514 56.400 0.138 0.000 0.919 111 E CB 0.226 30.041 29.700 0.192 0.000 0.955 111 E HN 0.501 nan 8.360 nan 0.000 0.455 112 R N 3.463 124.059 120.500 0.160 0.000 2.686 112 R HA 0.510 4.850 4.340 0.001 0.000 0.286 112 R C -1.334 175.148 176.300 0.305 0.000 0.969 112 R CA -0.641 55.540 56.100 0.134 0.000 0.898 112 R CB 1.298 31.739 30.300 0.235 0.000 1.183 112 R HN 0.546 nan 8.270 nan 0.000 0.456 113 Y N -2.244 118.197 120.300 0.235 0.000 2.677 113 Y HA 0.523 5.073 4.550 0.000 0.000 0.334 113 Y C -1.082 174.411 175.900 -0.678 0.000 1.196 113 Y CA -1.777 56.225 58.100 -0.164 0.000 1.059 113 Y CB 0.569 38.959 38.460 -0.118 0.000 1.315 113 Y HN 0.649 nan 8.280 nan 0.000 0.455 114 C N 2.745 121.418 119.300 -1.045 0.000 2.415 114 C HA 0.590 5.051 4.460 0.001 0.000 0.369 114 C C 1.449 176.227 174.990 -0.354 0.000 1.279 114 C CA 0.434 58.744 59.018 -1.180 0.000 1.886 114 C CB -0.475 26.556 27.740 -1.181 0.000 2.468 114 C HN 0.940 nan 8.230 nan 0.000 0.553 115 V N 3.554 123.353 119.914 -0.191 0.000 3.523 115 V HA 0.390 4.511 4.120 0.001 0.000 0.255 115 V C 0.530 176.627 176.094 0.005 0.000 1.226 115 V CA 0.552 62.857 62.300 0.008 0.000 1.092 115 V CB -0.346 31.544 31.823 0.112 0.000 0.817 115 V HN 0.844 nan 8.190 nan 0.000 0.458 116 T N 2.171 116.693 114.554 -0.052 0.000 2.942 116 T HA 0.611 4.962 4.350 0.001 0.000 0.327 116 T C -1.750 172.893 174.700 -0.095 0.000 1.360 116 T CA -0.176 61.871 62.100 -0.089 0.000 1.055 116 T CB 2.541 71.376 68.868 -0.054 0.000 1.261 116 T HN 0.723 nan 8.240 nan 0.000 0.485 117 D N 0.020 120.336 120.400 -0.140 0.000 2.579 117 D HA 0.819 5.459 4.640 0.001 0.000 0.257 117 D C -1.096 175.143 176.300 -0.102 0.000 1.176 117 D CA -1.002 52.961 54.000 -0.063 0.000 0.914 117 D CB 1.623 42.413 40.800 -0.017 0.000 1.431 117 D HN 0.953 nan 8.370 nan 0.000 0.454 118 A N -0.466 122.348 122.820 -0.010 0.000 2.567 118 A HA 0.557 4.878 4.320 0.001 0.000 0.291 118 A C -1.890 175.711 177.584 0.028 0.000 1.048 118 A CA -0.726 51.272 52.037 -0.065 0.000 0.661 118 A CB 1.215 20.134 19.000 -0.134 0.000 1.288 118 A HN 0.555 nan 8.150 nan 0.000 0.424 119 V N 1.263 121.124 119.914 -0.088 0.000 2.357 119 V HA 0.565 4.686 4.120 0.001 0.000 0.284 119 V C -1.019 174.972 176.094 -0.172 0.000 1.018 119 V CA -0.153 62.133 62.300 -0.023 0.000 0.841 119 V CB 0.671 32.473 31.823 -0.036 0.000 0.991 119 V HN 0.642 nan 8.190 nan 0.000 0.437 120 F N 2.068 121.964 119.950 -0.090 0.000 2.425 120 F HA 0.623 5.150 4.527 0.000 0.000 0.331 120 F C 0.795 176.380 175.800 -0.359 0.000 1.085 120 F CA -0.290 57.540 58.000 -0.283 0.000 1.028 120 F CB 2.088 40.905 39.000 -0.305 0.000 1.177 120 F HN 0.327 nan 8.300 nan 0.000 0.487 121 T N 3.932 118.262 114.554 -0.372 0.000 2.792 121 T HA 0.611 4.961 4.350 0.001 0.000 0.280 121 T C -0.976 173.436 174.700 -0.480 0.000 0.990 121 T CA -0.443 61.495 62.100 -0.271 0.000 0.960 121 T CB 0.449 69.237 68.868 -0.132 0.000 0.939 121 T HN 0.172 nan 8.240 nan 0.000 0.439 122 F N 1.061 121.053 119.950 0.070 0.000 2.579 122 F HA 0.780 5.307 4.527 0.000 0.000 0.324 122 F C -0.191 175.627 175.800 0.031 0.000 1.058 122 F CA -1.258 56.772 58.000 0.051 0.000 0.944 122 F CB 1.513 40.537 39.000 0.041 0.000 1.245 122 F HN 0.156 nan 8.300 nan 0.000 0.477 123 V N 1.500 121.538 119.914 0.206 0.000 2.577 123 V HA 0.666 4.787 4.120 0.001 0.000 0.303 123 V C -0.313 175.842 176.094 0.102 0.000 1.042 123 V CA -1.222 61.148 62.300 0.117 0.000 0.872 123 V CB 1.535 33.401 31.823 0.072 0.000 0.998 123 V HN 0.961 nan 8.190 nan 0.000 0.423 124 A N 4.874 127.737 122.820 0.072 0.000 2.492 124 A HA 0.628 4.948 4.320 0.001 0.000 0.254 124 A C -0.038 177.570 177.584 0.040 0.000 1.091 124 A CA 0.026 52.091 52.037 0.048 0.000 0.768 124 A CB 0.252 19.270 19.000 0.031 0.000 1.028 124 A HN 1.484 nan 8.150 nan 0.000 0.498 125 V N 0.769 120.705 119.914 0.036 0.000 3.001 125 V HA 0.753 4.873 4.120 0.001 0.000 0.314 125 V C -0.381 175.727 176.094 0.023 0.000 1.099 125 V CA -0.805 61.513 62.300 0.030 0.000 0.989 125 V CB 1.818 33.661 31.823 0.033 0.000 1.040 125 V HN 0.931 nan 8.190 nan 0.000 0.434 126 D N 1.239 121.651 120.400 0.020 0.000 2.447 126 D HA 0.227 4.867 4.640 0.001 0.000 0.265 126 D C 0.761 177.070 176.300 0.015 0.000 1.250 126 D CA -0.442 53.568 54.000 0.016 0.000 1.046 126 D CB 0.163 40.971 40.800 0.014 0.000 1.095 126 D HN 0.377 nan 8.370 nan 0.000 0.555 127 N N -0.462 118.245 118.700 0.012 0.000 2.289 127 N HA -0.114 4.626 4.740 0.001 0.000 0.184 127 N C 0.261 175.777 175.510 0.011 0.000 1.016 127 N CA 0.703 53.760 53.050 0.010 0.000 0.872 127 N CB -0.392 38.100 38.487 0.008 0.000 0.973 127 N HN 0.403 nan 8.380 nan 0.000 0.433 128 N N 0.045 118.752 118.700 0.011 0.000 2.276 128 N HA 0.117 4.858 4.740 0.001 0.000 0.212 128 N C 0.914 176.432 175.510 0.013 0.000 1.127 128 N CA 0.374 53.430 53.050 0.011 0.000 0.834 128 N CB 0.399 38.892 38.487 0.010 0.000 1.014 128 N HN 0.218 nan 8.380 nan 0.000 0.491 129 G N 1.065 109.874 108.800 0.016 0.000 2.166 129 G HA2 -0.341 3.619 3.960 0.001 0.000 0.260 129 G HA3 -0.341 3.619 3.960 0.001 0.000 0.260 129 G C 0.195 175.106 174.900 0.019 0.000 0.986 129 G CA 0.037 45.148 45.100 0.019 0.000 0.683 129 G HN 0.320 nan 8.290 nan 0.000 0.527 130 R N 0.728 121.238 120.500 0.016 0.000 2.490 130 R HA 0.461 4.802 4.340 0.001 0.000 0.278 130 R C 1.119 177.430 176.300 0.018 0.000 1.069 130 R CA 0.282 56.391 56.100 0.016 0.000 1.080 130 R CB 0.870 31.178 30.300 0.013 0.000 1.030 130 R HN 0.570 nan 8.270 nan 0.000 0.491 131 S N 2.417 118.128 115.700 0.018 0.000 2.568 131 S HA 0.189 4.659 4.470 0.001 0.000 0.282 131 S C 0.199 174.810 174.600 0.017 0.000 1.338 131 S CA -0.567 57.645 58.200 0.020 0.000 1.045 131 S CB 0.794 64.006 63.200 0.020 0.000 0.873 131 S HN 0.735 nan 8.310 nan 0.000 0.516 132 R N 0.178 120.689 120.500 0.017 0.000 2.808 132 R HA 0.555 4.895 4.340 0.001 0.000 0.272 132 R C -1.325 174.981 176.300 0.010 0.000 0.995 132 R CA -0.911 55.197 56.100 0.013 0.000 0.917 132 R CB 0.673 30.982 30.300 0.015 0.000 1.217 132 R HN 0.503 nan 8.270 nan 0.000 0.471 133 T N 2.584 117.141 114.554 0.005 0.000 2.851 133 T HA 0.241 4.592 4.350 0.001 0.000 0.298 133 T C 0.617 175.310 174.700 -0.011 0.000 0.977 133 T CA -0.247 61.851 62.100 -0.002 0.000 1.126 133 T CB 0.236 69.101 68.868 -0.005 0.000 0.916 133 T HN 0.323 nan 8.240 nan 0.000 0.529 134 I N 6.793 127.351 120.570 -0.020 0.000 2.517 134 I HA 0.141 4.311 4.170 0.001 0.000 0.285 134 I C -1.598 174.475 176.117 -0.073 0.000 1.106 134 I CA -1.876 59.396 61.300 -0.047 0.000 1.402 134 I CB 0.458 38.431 38.000 -0.045 0.000 1.399 134 I HN 0.374 nan 8.210 nan 0.000 0.535 135 P HA 0.144 nan 4.420 nan 0.000 0.271 135 P C -0.200 177.019 177.300 -0.134 0.000 1.220 135 P CA -0.380 62.657 63.100 -0.104 0.000 0.768 135 P CB 0.968 32.608 31.700 -0.101 0.000 0.848 136 R N 0.819 121.272 120.500 -0.078 0.000 2.246 136 R HA 0.011 4.352 4.340 0.001 0.000 0.199 136 R C 1.067 177.335 176.300 -0.053 0.000 0.984 136 R CA 0.567 56.627 56.100 -0.067 0.000 1.015 136 R CB -0.287 29.989 30.300 -0.040 0.000 0.930 136 R HN 0.583 nan 8.270 nan 0.000 0.475 137 E N 1.662 121.838 120.200 -0.040 0.000 2.331 137 E HA 0.008 4.358 4.350 0.001 0.000 0.272 137 E C -0.619 175.982 176.600 0.001 0.000 1.036 137 E CA -0.303 56.088 56.400 -0.014 0.000 0.864 137 E CB 0.383 30.082 29.700 -0.002 0.000 1.035 137 E HN 0.063 nan 8.360 nan 0.000 0.408 138 N N 2.100 120.812 118.700 0.020 0.000 2.714 138 N HA -0.225 4.515 4.740 0.001 0.000 0.252 138 N C -0.919 174.659 175.510 0.113 0.000 1.014 138 N CA 0.817 53.900 53.050 0.056 0.000 0.735 138 N CB -1.252 37.273 38.487 0.063 0.000 0.924 138 N HN 0.584 nan 8.380 nan 0.000 0.540 139 N N 0.727 119.450 118.700 0.040 0.000 2.804 139 N HA 0.116 4.856 4.740 0.001 0.000 0.251 139 N C 0.853 176.377 175.510 0.024 0.000 1.250 139 N CA -0.268 52.783 53.050 0.002 0.000 0.820 139 N CB 0.687 39.021 38.487 -0.256 0.000 1.156 139 N HN 0.332 nan 8.380 nan 0.000 0.512 140 Q N 0.896 120.740 119.800 0.073 0.000 2.170 140 Q HA -0.140 4.201 4.340 0.001 0.000 0.203 140 Q C 0.382 176.405 176.000 0.038 0.000 0.976 140 Q CA 1.641 57.470 55.803 0.043 0.000 0.858 140 Q CB 0.458 29.220 28.738 0.039 0.000 0.907 140 Q HN 0.416 nan 8.270 nan 0.000 0.433 141 E N 0.557 120.800 120.200 0.072 0.000 2.051 141 E HA -0.205 4.146 4.350 0.001 0.000 0.192 141 E C 1.744 178.349 176.600 0.009 0.000 0.991 141 E CA 1.065 57.495 56.400 0.049 0.000 0.799 141 E CB -0.369 29.388 29.700 0.095 0.000 0.748 141 E HN 0.261 nan 8.360 nan 0.000 0.449 142 L N 1.352 122.563 121.223 -0.020 0.000 2.012 142 L HA -0.204 4.136 4.340 0.001 0.000 0.210 142 L C 2.206 179.066 176.870 -0.018 0.000 1.073 142 L CA 2.051 56.869 54.840 -0.036 0.000 0.748 142 L CB -0.590 41.423 42.059 -0.075 0.000 0.891 142 L HN 0.211 nan 8.230 nan 0.000 0.431 143 E N -0.410 119.782 120.200 -0.012 0.000 2.070 143 E HA -0.302 4.049 4.350 0.001 0.000 0.197 143 E C 2.132 178.731 176.600 -0.001 0.000 1.004 143 E CA 1.809 58.205 56.400 -0.005 0.000 0.805 143 E CB -0.088 29.611 29.700 -0.001 0.000 0.744 143 E HN 0.547 nan 8.360 nan 0.000 0.451 144 K N -0.067 120.334 120.400 0.002 0.000 2.097 144 K HA -0.100 4.220 4.320 0.001 0.000 0.206 144 K C 2.180 178.783 176.600 0.005 0.000 1.049 144 K CA 0.896 57.185 56.287 0.004 0.000 0.933 144 K CB -0.127 32.376 32.500 0.005 0.000 0.717 144 K HN 0.160 nan 8.250 nan 0.000 0.442 145 A N 1.558 124.380 122.820 0.004 0.000 1.908 145 A HA -0.146 4.175 4.320 0.001 0.000 0.218 145 A C 2.092 179.682 177.584 0.009 0.000 1.181 145 A CA 1.331 53.373 52.037 0.007 0.000 0.627 145 A CB -0.637 18.365 19.000 0.003 0.000 0.818 145 A HN 0.168 nan 8.150 nan 0.000 0.445 146 L N -0.974 120.251 121.223 0.004 0.000 2.217 146 L HA -0.106 4.235 4.340 0.001 0.000 0.211 146 L C 2.980 179.854 176.870 0.006 0.000 1.107 146 L CA 0.721 55.563 54.840 0.004 0.000 0.783 146 L CB -0.499 41.559 42.059 -0.001 0.000 0.919 146 L HN 0.433 nan 8.230 nan 0.000 0.442 147 A N 0.405 123.228 122.820 0.005 0.000 1.930 147 A HA -0.128 4.192 4.320 0.001 0.000 0.217 147 A C 2.255 179.844 177.584 0.008 0.000 1.175 147 A CA 1.231 53.271 52.037 0.005 0.000 0.627 147 A CB -0.529 18.473 19.000 0.003 0.000 0.815 147 A HN 0.339 nan 8.150 nan 0.000 0.443 148 L N -0.530 120.700 121.223 0.012 0.000 2.017 148 L HA -0.183 4.158 4.340 0.001 0.000 0.208 148 L C 2.432 179.314 176.870 0.020 0.000 1.073 148 L CA 1.351 56.202 54.840 0.018 0.000 0.745 148 L CB -0.599 41.476 42.059 0.026 0.000 0.894 148 L HN 0.349 nan 8.230 nan 0.000 0.432 149 I N -0.342 120.240 120.570 0.020 0.000 2.236 149 I HA -0.333 3.837 4.170 0.001 0.000 0.249 149 I C 2.236 178.362 176.117 0.014 0.000 1.102 149 I CA 1.200 62.511 61.300 0.019 0.000 1.365 149 I CB -0.384 37.626 38.000 0.016 0.000 1.051 149 I HN 0.194 nan 8.210 nan 0.000 0.420 150 S N 0.107 115.814 115.700 0.011 0.000 2.626 150 S HA -0.098 4.372 4.470 0.001 0.000 0.245 150 S C 0.317 174.922 174.600 0.009 0.000 0.973 150 S CA 0.813 59.018 58.200 0.008 0.000 0.959 150 S CB -0.572 62.631 63.200 0.005 0.000 0.762 150 S HN 0.393 nan 8.310 nan 0.000 0.539 151 E N 1.479 121.686 120.200 0.012 0.000 2.145 151 E HA 0.368 4.719 4.350 0.001 0.000 0.270 151 E C 0.034 176.643 176.600 0.015 0.000 0.906 151 E CA -0.502 55.906 56.400 0.013 0.000 0.761 151 E CB 0.989 30.698 29.700 0.014 0.000 1.116 151 E HN 0.464 nan 8.360 nan 0.000 0.408 152 Q N 0.000 119.807 119.800 0.012 0.000 2.315 152 Q HA 0.000 4.340 4.340 0.001 0.000 0.214 152 Q CA 0.000 55.810 55.803 0.012 0.000 1.022 152 Q CB 0.000 28.743 28.738 0.009 0.000 1.108 152 Q HN 0.000 nan 8.270 nan 0.000 0.481