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 3h9w_1_A DATA FIRST_RESID 23 DATA SEQUENCE KAIPWKINWQ TXAFEYIGPQ IEALLGWPQG SWKSVEDWAT RXHPEDQEWV DATA SEQUENCE VNFCVKQSEC GVDHEADYRA LHRDGHYVWI RDVVHVVRDD SGEVEALIGF DATA SEQUENCE XFDISLEHH 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 23 K HA 0.000 nan 4.320 nan 0.000 0.191 23 K C 0.000 176.647 176.600 0.078 0.000 0.988 23 K CA 0.000 56.335 56.287 0.080 0.000 0.838 23 K CB 0.000 32.562 32.500 0.103 0.000 1.064 24 A N 2.189 125.045 122.820 0.060 0.000 2.498 24 A HA 0.511 4.831 4.320 0.000 0.000 0.239 24 A C -0.086 177.496 177.584 -0.003 0.000 1.068 24 A CA 0.043 52.030 52.037 -0.083 0.000 0.766 24 A CB -0.304 18.553 19.000 -0.237 0.000 1.003 24 A HN 0.367 nan 8.150 nan 0.000 0.497 25 I N 4.535 125.096 120.570 -0.015 0.000 2.354 25 I HA 0.288 4.458 4.170 0.000 0.000 0.286 25 I C -2.072 174.172 176.117 0.212 0.000 1.007 25 I CA -2.022 59.332 61.300 0.089 0.000 1.167 25 I CB 1.900 39.906 38.000 0.009 0.000 1.320 25 I HN 0.497 nan 8.210 nan 0.000 0.458 26 P HA 0.199 nan 4.420 nan 0.000 0.278 26 P C -1.311 176.028 177.300 0.064 0.000 1.238 26 P CA -0.101 62.943 63.100 -0.095 0.000 0.794 26 P CB 1.052 32.758 31.700 0.010 0.000 0.955 27 W N 0.469 121.650 121.300 -0.197 0.000 3.066 27 W HA 0.642 5.302 4.660 0.000 0.000 0.330 27 W C -2.124 174.073 176.519 -0.535 0.000 1.253 27 W CA -0.986 56.189 57.345 -0.284 0.000 1.187 27 W CB 1.319 30.725 29.460 -0.091 0.000 1.434 27 W HN 0.365 nan 8.180 nan 0.000 0.572 28 K N 1.722 121.910 120.400 -0.354 0.000 2.523 28 K HA 0.579 4.900 4.320 0.000 0.000 0.257 28 K C -1.897 174.668 176.600 -0.057 0.000 0.932 28 K CA -0.654 55.398 56.287 -0.391 0.000 0.812 28 K CB 2.392 34.420 32.500 -0.786 0.000 1.326 28 K HN 0.446 nan 8.250 nan 0.000 0.433 29 I N 3.186 123.745 120.570 -0.018 0.000 2.465 29 I HA 0.198 4.369 4.170 0.000 0.000 0.291 29 I C -0.420 175.667 176.117 -0.050 0.000 1.014 29 I CA -0.802 60.411 61.300 -0.145 0.000 1.093 29 I CB 1.677 39.523 38.000 -0.256 0.000 1.267 29 I HN 0.686 nan 8.210 nan 0.000 0.431 30 N N 5.934 124.602 118.700 -0.054 0.000 2.420 30 N HA -0.045 4.695 4.740 0.000 0.000 0.262 30 N C 0.935 176.468 175.510 0.038 0.000 1.144 30 N CA -0.079 52.977 53.050 0.009 0.000 0.952 30 N CB 0.969 39.452 38.487 -0.006 0.000 1.081 30 N HN 0.745 nan 8.380 nan 0.000 0.480 31 W N 4.138 125.381 121.300 -0.094 0.000 2.338 31 W HA -0.266 4.394 4.660 0.000 0.000 0.304 31 W C 1.373 177.846 176.519 -0.076 0.000 1.212 31 W CA 1.192 58.483 57.345 -0.091 0.000 1.264 31 W CB 0.219 29.632 29.460 -0.079 0.000 1.142 31 W HN 0.638 nan 8.180 nan 0.000 0.512 32 Q N 0.740 120.510 119.800 -0.049 0.000 2.050 32 Q HA -0.119 4.221 4.340 0.000 0.000 0.202 32 Q C 1.594 177.473 176.000 -0.201 0.000 0.980 32 Q CA 2.391 58.106 55.803 -0.147 0.000 0.840 32 Q CB -0.829 27.893 28.738 -0.027 0.000 0.898 32 Q HN 0.231 nan 8.270 nan 0.000 0.424 36 F N 1.219 121.169 119.950 0.001 0.000 2.504 36 F HA 0.334 4.861 4.527 0.000 0.000 0.369 36 F C 1.554 177.359 175.800 0.007 0.000 1.082 36 F CA 0.712 58.714 58.000 0.003 0.000 1.216 36 F CB 1.426 40.454 39.000 0.047 0.000 1.108 36 F HN 0.938 nan 8.300 nan 0.000 0.554 37 E N 3.028 123.303 120.200 0.126 0.000 2.112 37 E HA -0.045 4.305 4.350 0.000 0.000 0.190 37 E C -0.978 175.764 176.600 0.236 0.000 0.979 37 E CA 1.000 57.472 56.400 0.119 0.000 0.814 37 E CB 0.290 30.020 29.700 0.049 0.000 0.762 37 E HN 0.556 nan 8.360 nan 0.000 0.460 38 Y N -2.475 117.954 120.300 0.215 0.000 2.662 38 Y HA 0.536 5.086 4.550 0.000 0.000 0.334 38 Y C -1.420 174.579 175.900 0.166 0.000 1.185 38 Y CA -1.642 56.545 58.100 0.144 0.000 1.074 38 Y CB 0.767 39.270 38.460 0.072 0.000 1.330 38 Y HN -0.144 nan 8.280 nan 0.000 0.458 39 I N 1.919 122.651 120.570 0.269 0.000 2.680 39 I HA 0.677 4.847 4.170 0.000 0.000 0.291 39 I C 0.056 176.216 176.117 0.072 0.000 1.244 39 I CA -0.718 60.635 61.300 0.089 0.000 1.042 39 I CB 1.812 39.615 38.000 -0.328 0.000 1.277 39 I HN 1.170 nan 8.210 nan 0.000 0.423 40 G N 7.274 116.127 108.800 0.087 0.000 2.474 40 G HA2 0.145 4.105 3.960 0.000 0.000 0.233 40 G HA3 0.145 4.105 3.960 0.000 0.000 0.233 40 G C -1.636 173.260 174.900 -0.006 0.000 1.278 40 G CA -0.628 44.502 45.100 0.049 0.000 0.861 40 G HN 0.586 nan 8.290 nan 0.000 0.567 41 P HA -0.115 nan 4.420 nan 0.000 0.225 41 P C 1.067 178.376 177.300 0.014 0.000 1.148 41 P CA 0.942 64.052 63.100 0.017 0.000 0.779 41 P CB 0.294 32.012 31.700 0.029 0.000 0.780 42 Q N -0.545 119.263 119.800 0.012 0.000 2.364 42 Q HA -0.095 4.245 4.340 0.000 0.000 0.209 42 Q C 2.028 178.030 176.000 0.003 0.000 0.977 42 Q CA 0.698 56.514 55.803 0.021 0.000 0.885 42 Q CB -0.957 27.800 28.738 0.032 0.000 0.941 42 Q HN 0.220 nan 8.270 nan 0.000 0.464 43 I N 0.685 121.219 120.570 -0.060 0.000 2.493 43 I HA -0.235 3.936 4.170 0.000 0.000 0.254 43 I C 2.005 178.133 176.117 0.018 0.000 1.160 43 I CA 1.384 62.606 61.300 -0.130 0.000 1.445 43 I CB -0.052 37.666 38.000 -0.469 0.000 1.086 43 I HN 0.233 nan 8.210 nan 0.000 0.433 44 E N 0.122 120.356 120.200 0.056 0.000 2.076 44 E HA -0.134 4.216 4.350 0.000 0.000 0.190 44 E C 2.257 178.900 176.600 0.072 0.000 0.979 44 E CA 0.914 57.377 56.400 0.106 0.000 0.807 44 E CB -0.162 29.597 29.700 0.099 0.000 0.761 44 E HN 0.540 nan 8.360 nan 0.000 0.454 45 A N 0.903 123.765 122.820 0.070 0.000 1.933 45 A HA -0.146 4.174 4.320 0.000 0.000 0.218 45 A C 2.069 179.725 177.584 0.120 0.000 1.175 45 A CA 1.074 53.163 52.037 0.087 0.000 0.628 45 A CB -0.485 18.561 19.000 0.076 0.000 0.814 45 A HN 0.356 nan 8.150 nan 0.000 0.444 46 L N -0.829 120.458 121.223 0.107 0.000 2.023 46 L HA 0.100 4.440 4.340 0.000 0.000 0.205 46 L C 1.834 178.802 176.870 0.163 0.000 1.073 46 L CA 1.752 56.679 54.840 0.145 0.000 0.745 46 L CB -0.215 41.913 42.059 0.114 0.000 0.900 46 L HN 0.346 nan 8.230 nan 0.000 0.435 47 L N -1.410 119.855 121.223 0.070 0.000 2.693 47 L HA 0.363 4.703 4.340 0.000 0.000 0.235 47 L C 1.653 178.098 176.870 -0.708 0.000 1.127 47 L CA 0.502 55.286 54.840 -0.093 0.000 0.914 47 L CB -0.185 42.089 42.059 0.359 0.000 1.193 47 L HN 0.495 nan 8.230 nan 0.000 0.502 48 G N -0.057 108.465 108.800 -0.464 0.000 2.435 48 G HA2 -0.321 3.639 3.960 0.000 0.000 0.245 48 G HA3 -0.321 3.639 3.960 0.000 0.000 0.245 48 G C 0.037 174.801 174.900 -0.227 0.000 1.073 48 G CA 0.186 45.009 45.100 -0.462 0.000 0.638 48 G HN 0.320 nan 8.290 nan 0.000 0.521 49 W N 2.445 123.698 121.300 -0.079 0.000 2.170 49 W HA 0.515 5.175 4.660 0.000 0.000 0.342 49 W C -1.774 174.790 176.519 0.075 0.000 1.294 49 W CA -1.537 55.794 57.345 -0.023 0.000 1.246 49 W CB -0.337 29.063 29.460 -0.100 0.000 1.156 49 W HN 0.062 nan 8.180 nan 0.000 0.572 50 P HA -0.140 nan 4.420 nan 0.000 0.265 50 P C 0.754 178.219 177.300 0.274 0.000 1.193 50 P CA 0.238 63.455 63.100 0.195 0.000 0.765 50 P CB 0.665 32.443 31.700 0.130 0.000 0.823 51 Q N 3.113 123.049 119.800 0.225 0.000 2.112 51 Q HA -0.187 4.153 4.340 0.000 0.000 0.206 51 Q C 1.915 178.060 176.000 0.242 0.000 0.987 51 Q CA 2.307 58.248 55.803 0.231 0.000 0.858 51 Q CB -0.873 27.931 28.738 0.110 0.000 0.905 51 Q HN 0.680 nan 8.270 nan 0.000 0.420 52 G N -0.023 108.873 108.800 0.159 0.000 2.625 52 G HA2 -0.204 3.757 3.960 0.000 0.000 0.214 52 G HA3 -0.204 3.757 3.960 0.000 0.000 0.214 52 G C 1.369 176.331 174.900 0.102 0.000 1.132 52 G CA 0.800 45.973 45.100 0.121 0.000 0.782 52 G HN 0.525 nan 8.290 nan 0.000 0.538 53 S N -1.032 114.727 115.700 0.097 0.000 2.522 53 S HA -0.001 4.469 4.470 0.000 0.000 0.227 53 S C 0.590 175.074 174.600 -0.193 0.000 0.986 53 S CA -0.437 57.728 58.200 -0.058 0.000 0.929 53 S CB -0.264 62.870 63.200 -0.111 0.000 0.769 53 S HN 0.333 nan 8.310 nan 0.000 0.529 54 W N 3.043 124.262 121.300 -0.136 0.000 2.290 54 W HA 0.494 5.154 4.660 0.000 0.000 0.408 54 W C 1.209 177.675 176.519 -0.088 0.000 0.966 54 W CA -0.939 56.260 57.345 -0.243 0.000 1.579 54 W CB 0.447 29.592 29.460 -0.526 0.000 1.662 54 W HN 0.067 nan 8.180 nan 0.000 0.341 55 K N 1.030 121.514 120.400 0.140 0.000 2.128 55 K HA 0.102 4.422 4.320 0.000 0.000 0.202 55 K C 0.951 177.732 176.600 0.302 0.000 1.050 55 K CA 0.754 57.153 56.287 0.187 0.000 0.966 55 K CB 0.088 32.623 32.500 0.059 0.000 0.759 55 K HN 0.416 nan 8.250 nan 0.000 0.454 56 S N -1.399 114.487 115.700 0.310 0.000 2.688 56 S HA 0.174 4.644 4.470 0.000 0.000 0.275 56 S C 1.155 175.858 174.600 0.172 0.000 1.175 56 S CA -0.250 58.050 58.200 0.167 0.000 0.818 56 S CB 1.011 64.219 63.200 0.013 0.000 1.157 56 S HN -0.130 nan 8.310 nan 0.000 0.482 57 V N -0.948 118.922 119.914 -0.072 0.000 2.469 57 V HA -0.101 4.019 4.120 0.000 0.000 0.251 57 V C 2.232 178.431 176.094 0.176 0.000 1.064 57 V CA 2.407 64.712 62.300 0.008 0.000 1.066 57 V CB -1.502 30.252 31.823 -0.114 0.000 0.667 57 V HN 0.988 nan 8.190 nan 0.000 0.461 58 E N 0.576 120.806 120.200 0.049 0.000 2.118 58 E HA -0.270 4.081 4.350 0.000 0.000 0.195 58 E C 1.915 178.480 176.600 -0.059 0.000 0.992 58 E CA 1.726 58.118 56.400 -0.013 0.000 0.804 58 E CB -0.163 29.503 29.700 -0.057 0.000 0.741 58 E HN 0.729 nan 8.360 nan 0.000 0.458 59 D N -0.238 120.132 120.400 -0.049 0.000 2.117 59 D HA -0.169 4.471 4.640 0.000 0.000 0.198 59 D C 1.529 177.684 176.300 -0.242 0.000 0.982 59 D CA 0.913 54.753 54.000 -0.266 0.000 0.828 59 D CB -0.478 40.110 40.800 -0.354 0.000 0.967 59 D HN 0.386 nan 8.370 nan 0.000 0.464 60 W N 2.305 123.571 121.300 -0.058 0.000 2.358 60 W HA -0.122 4.538 4.660 0.000 0.000 0.303 60 W C 2.365 178.826 176.519 -0.095 0.000 1.208 60 W CA 2.209 59.612 57.345 0.097 0.000 1.274 60 W CB -0.322 29.269 29.460 0.218 0.000 1.138 60 W HN -0.062 nan 8.180 nan 0.000 0.515 61 A N -0.366 122.330 122.820 -0.206 0.000 1.930 61 A HA -0.137 4.184 4.320 0.000 0.000 0.217 61 A C 1.917 179.260 177.584 -0.402 0.000 1.175 61 A CA 2.221 53.964 52.037 -0.490 0.000 0.627 61 A CB -1.248 17.628 19.000 -0.207 0.000 0.815 61 A HN 0.317 nan 8.150 nan 0.000 0.443 62 T N -0.068 114.302 114.554 -0.307 0.000 2.812 62 T HA 0.009 4.359 4.350 0.000 0.000 0.264 62 T C 1.251 175.777 174.700 -0.290 0.000 1.042 62 T CA 0.842 62.772 62.100 -0.284 0.000 1.140 62 T CB -0.087 68.606 68.868 -0.293 0.000 0.870 62 T HN 0.481 nan 8.240 nan 0.000 0.445 66 P HA -0.128 nan 4.420 nan 0.000 0.216 66 P C 0.707 178.060 177.300 0.087 0.000 1.150 66 P CA 1.330 64.398 63.100 -0.053 0.000 0.837 66 P CB 0.417 32.050 31.700 -0.111 0.000 0.786 67 E N -0.696 119.692 120.200 0.312 0.000 2.358 67 E HA -0.087 4.263 4.350 0.000 0.000 0.195 67 E C 1.318 178.026 176.600 0.179 0.000 1.010 67 E CA 0.472 56.989 56.400 0.196 0.000 0.856 67 E CB -0.176 29.608 29.700 0.140 0.000 0.795 67 E HN 0.314 nan 8.360 nan 0.000 0.504 68 D N 0.694 121.138 120.400 0.074 0.000 2.277 68 D HA -0.039 4.601 4.640 0.000 0.000 0.209 68 D C 1.733 177.809 176.300 -0.374 0.000 0.970 68 D CA 0.500 54.441 54.000 -0.098 0.000 0.874 68 D CB 0.112 40.826 40.800 -0.144 0.000 0.982 68 D HN 0.159 nan 8.370 nan 0.000 0.504 69 Q N 0.725 120.372 119.800 -0.255 0.000 2.226 69 Q HA -0.121 4.219 4.340 0.000 0.000 0.204 69 Q C 1.532 177.425 176.000 -0.180 0.000 0.975 69 Q CA 0.788 56.411 55.803 -0.300 0.000 0.866 69 Q CB -0.048 28.560 28.738 -0.217 0.000 0.915 69 Q HN 0.378 nan 8.270 nan 0.000 0.440 70 E N -0.440 119.733 120.200 -0.044 0.000 2.401 70 E HA -0.149 4.201 4.350 0.000 0.000 0.199 70 E C 1.212 177.928 176.600 0.193 0.000 1.023 70 E CA 1.015 57.462 56.400 0.078 0.000 0.859 70 E CB 0.111 29.895 29.700 0.139 0.000 0.780 70 E HN 0.642 nan 8.360 nan 0.000 0.523 71 W N -3.167 118.138 121.300 0.008 0.000 3.330 71 W HA 0.138 4.798 4.660 0.000 0.000 0.194 71 W C 1.068 177.653 176.519 0.110 0.000 1.041 71 W CA -0.046 57.330 57.345 0.053 0.000 1.399 71 W CB -0.119 29.365 29.460 0.040 0.000 0.694 71 W HN -0.228 nan 8.180 nan 0.000 0.832 72 V N 2.767 122.107 119.914 -0.956 0.000 2.287 72 V HA -0.312 3.808 4.120 0.000 0.000 0.248 72 V C 2.489 178.487 176.094 -0.159 0.000 1.053 72 V CA 2.690 64.471 62.300 -0.866 0.000 1.027 72 V CB -1.152 29.986 31.823 -1.142 0.000 0.646 72 V HN 0.045 nan 8.190 nan 0.000 0.447 73 V N 0.708 120.504 119.914 -0.197 0.000 2.255 73 V HA -0.270 3.850 4.120 0.000 0.000 0.247 73 V C 2.333 178.488 176.094 0.101 0.000 1.051 73 V CA 2.308 64.612 62.300 0.007 0.000 1.018 73 V CB -0.927 30.849 31.823 -0.080 0.000 0.641 73 V HN 0.573 nan 8.190 nan 0.000 0.445 74 N N -0.277 118.482 118.700 0.099 0.000 2.120 74 N HA -0.170 4.570 4.740 0.000 0.000 0.188 74 N C 1.729 177.342 175.510 0.171 0.000 1.024 74 N CA 1.694 54.821 53.050 0.129 0.000 0.852 74 N CB -0.512 38.064 38.487 0.147 0.000 1.003 74 N HN 0.535 nan 8.380 nan 0.000 0.424 75 F N 1.880 121.910 119.950 0.134 0.000 2.075 75 F HA -0.181 4.346 4.527 0.000 0.000 0.297 75 F C 2.374 178.197 175.800 0.038 0.000 1.113 75 F CA 1.127 59.221 58.000 0.156 0.000 1.218 75 F CB -0.700 38.507 39.000 0.346 0.000 0.984 75 F HN -0.001 nan 8.300 nan 0.000 0.472 76 C N -0.265 119.015 119.300 -0.034 0.000 2.425 76 C HA -0.138 4.322 4.460 0.000 0.000 0.277 76 C C 2.889 177.744 174.990 -0.225 0.000 1.280 76 C CA 1.027 59.922 59.018 -0.204 0.000 1.744 76 C CB -1.243 26.645 27.740 0.246 0.000 1.989 76 C HN 0.442 nan 8.230 nan 0.000 0.491 77 V N 1.220 121.111 119.914 -0.038 0.000 2.261 77 V HA -0.220 3.900 4.120 0.000 0.000 0.246 77 V C 2.564 178.637 176.094 -0.035 0.000 1.047 77 V CA 2.280 64.599 62.300 0.030 0.000 1.015 77 V CB -0.627 31.229 31.823 0.055 0.000 0.642 77 V HN 0.459 nan 8.190 nan 0.000 0.446 78 K N 0.024 120.361 120.400 -0.104 0.000 2.032 78 K HA -0.196 4.124 4.320 0.000 0.000 0.209 78 K C 2.210 178.674 176.600 -0.225 0.000 1.048 78 K CA 1.621 57.838 56.287 -0.117 0.000 0.927 78 K CB -0.394 32.058 32.500 -0.081 0.000 0.712 78 K HN 0.381 nan 8.250 nan 0.000 0.441 79 Q N -0.027 119.487 119.800 -0.476 0.000 2.079 79 Q HA -0.039 4.301 4.340 0.000 0.000 0.200 79 Q C 2.326 178.101 176.000 -0.374 0.000 0.974 79 Q CA 1.582 57.061 55.803 -0.541 0.000 0.840 79 Q CB -0.349 27.749 28.738 -1.066 0.000 0.898 79 Q HN 0.281 nan 8.270 nan 0.000 0.430 80 S N 1.389 116.873 115.700 -0.359 0.000 2.356 80 S HA -0.143 4.327 4.470 0.000 0.000 0.223 80 S C 1.802 176.165 174.600 -0.394 0.000 1.032 80 S CA 1.161 59.208 58.200 -0.254 0.000 1.005 80 S CB -0.144 63.009 63.200 -0.078 0.000 0.867 80 S HN 0.432 nan 8.310 nan 0.000 0.449 81 E N 0.022 120.118 120.200 -0.173 0.000 2.160 81 E HA -0.139 4.211 4.350 0.000 0.000 0.195 81 E C 1.634 178.149 176.600 -0.141 0.000 0.991 81 E CA 1.104 57.452 56.400 -0.086 0.000 0.810 81 E CB -0.235 29.523 29.700 0.096 0.000 0.742 81 E HN 0.462 nan 8.360 nan 0.000 0.466 82 C N 0.263 119.478 119.300 -0.142 0.000 2.626 82 C HA 0.219 4.679 4.460 0.000 0.000 0.266 82 C C 1.622 176.532 174.990 -0.135 0.000 1.317 82 C CA 0.315 59.265 59.018 -0.112 0.000 1.716 82 C CB -1.034 26.655 27.740 -0.086 0.000 1.819 82 C HN 0.680 nan 8.230 nan 0.000 0.578 83 G N 1.010 109.688 108.800 -0.204 0.000 2.179 83 G HA2 -0.220 3.740 3.960 0.000 0.000 0.257 83 G HA3 -0.220 3.740 3.960 0.000 0.000 0.257 83 G C -0.009 174.818 174.900 -0.122 0.000 1.010 83 G CA 0.470 45.446 45.100 -0.206 0.000 0.736 83 G HN 0.441 nan 8.290 nan 0.000 0.513 84 V N 0.948 120.816 119.914 -0.077 0.000 2.370 84 V HA 0.359 4.479 4.120 0.000 0.000 0.279 84 V C 0.337 176.507 176.094 0.126 0.000 1.029 84 V CA -1.038 61.265 62.300 0.004 0.000 0.870 84 V CB 1.495 33.317 31.823 -0.001 0.000 0.984 84 V HN 0.262 nan 8.190 nan 0.000 0.451 85 D N 4.452 124.922 120.400 0.117 0.000 2.449 85 D HA 0.278 4.919 4.640 0.000 0.000 0.236 85 D C 0.169 176.617 176.300 0.248 0.000 1.149 85 D CA 0.752 54.835 54.000 0.140 0.000 0.878 85 D CB 0.292 41.169 40.800 0.129 0.000 1.198 85 D HN 0.836 nan 8.370 nan 0.000 0.446 86 H N -1.358 117.794 119.070 0.137 0.000 2.933 86 H HA 0.635 5.191 4.556 0.000 0.000 0.310 86 H C -0.955 174.573 175.328 0.333 0.000 1.351 86 H CA -1.004 55.188 56.048 0.239 0.000 1.137 86 H CB 1.377 31.227 29.762 0.148 0.000 1.853 86 H HN 0.500 nan 8.280 nan 0.000 0.539 87 E N 0.854 121.370 120.200 0.527 0.000 2.392 87 E HA 0.754 5.104 4.350 0.000 0.000 0.279 87 E C -1.904 175.059 176.600 0.605 0.000 0.964 87 E CA -1.333 55.345 56.400 0.464 0.000 0.777 87 E CB 2.692 32.596 29.700 0.340 0.000 1.249 87 E HN 0.889 nan 8.360 nan 0.000 0.449 88 A N 2.033 125.207 122.820 0.588 0.000 2.520 88 A HA 0.589 4.909 4.320 0.000 0.000 0.298 88 A C -1.781 176.141 177.584 0.562 0.000 1.051 88 A CA -0.902 51.513 52.037 0.629 0.000 0.690 88 A CB 1.749 21.148 19.000 0.666 0.000 1.281 88 A HN 0.598 nan 8.150 nan 0.000 0.402 89 D N 1.175 121.918 120.400 0.572 0.000 2.256 89 D HA 0.654 5.294 4.640 0.000 0.000 0.240 89 D C -0.834 175.835 176.300 0.614 0.000 1.062 89 D CA 0.682 54.958 54.000 0.461 0.000 0.832 89 D CB 1.067 42.124 40.800 0.429 0.000 1.135 89 D HN 0.512 nan 8.370 nan 0.000 0.484 90 Y N -1.616 118.936 120.300 0.420 0.000 2.689 90 Y HA 0.558 5.108 4.550 0.000 0.000 0.333 90 Y C -0.853 174.887 175.900 -0.266 0.000 1.208 90 Y CA -1.521 56.633 58.100 0.089 0.000 1.055 90 Y CB 1.031 39.438 38.460 -0.089 0.000 1.304 90 Y HN -0.037 nan 8.280 nan 0.000 0.455 91 R N 1.598 121.828 120.500 -0.451 0.000 2.196 91 R HA 0.721 5.061 4.340 0.000 0.000 0.340 91 R C -0.493 175.832 176.300 0.041 0.000 1.043 91 R CA -0.332 55.422 56.100 -0.578 0.000 0.883 91 R CB 1.109 30.859 30.300 -0.917 0.000 1.078 91 R HN 0.803 nan 8.270 nan 0.000 0.462 92 A N 3.261 126.171 122.820 0.151 0.000 2.316 92 A HA 0.329 4.649 4.320 0.000 0.000 0.284 92 A C -0.687 177.090 177.584 0.323 0.000 1.115 92 A CA -0.613 51.608 52.037 0.308 0.000 0.812 92 A CB 0.586 19.775 19.000 0.316 0.000 1.064 92 A HN 0.588 nan 8.150 nan 0.000 0.489 93 L N 2.763 124.172 121.223 0.310 0.000 2.265 93 L HA 0.266 4.606 4.340 0.000 0.000 0.288 93 L C 0.371 177.397 176.870 0.260 0.000 1.058 93 L CA -0.026 54.922 54.840 0.180 0.000 0.809 93 L CB 0.297 42.475 42.059 0.200 0.000 1.179 93 L HN 0.805 nan 8.230 nan 0.000 0.429 94 H N 4.415 123.382 119.070 -0.171 0.000 2.551 94 H HA 0.167 4.724 4.556 0.000 0.000 0.358 94 H C 0.854 175.872 175.328 -0.516 0.000 1.151 94 H CA 0.327 56.201 56.048 -0.289 0.000 1.374 94 H CB 1.151 30.549 29.762 -0.607 0.000 1.473 94 H HN 0.814 nan 8.280 nan 0.000 0.574 95 R N 1.598 121.395 120.500 -1.172 0.000 2.127 95 R HA -0.148 4.192 4.340 0.000 0.000 0.238 95 R C 0.745 176.747 176.300 -0.497 0.000 1.134 95 R CA 1.890 57.081 56.100 -1.515 0.000 0.975 95 R CB -0.335 28.992 30.300 -1.621 0.000 0.865 95 R HN 0.521 nan 8.270 nan 0.000 0.447 96 D N -0.488 119.936 120.400 0.040 0.000 2.363 96 D HA 0.059 4.700 4.640 0.000 0.000 0.226 96 D C 1.223 177.485 176.300 -0.062 0.000 1.020 96 D CA 0.785 54.770 54.000 -0.025 0.000 0.892 96 D CB 0.357 41.142 40.800 -0.025 0.000 0.900 96 D HN 0.493 nan 8.370 nan 0.000 0.531 97 G N 0.058 108.787 108.800 -0.117 0.000 2.254 97 G HA2 -0.266 3.695 3.960 0.000 0.000 0.225 97 G HA3 -0.266 3.695 3.960 0.000 0.000 0.225 97 G C 0.369 175.100 174.900 -0.282 0.000 1.003 97 G CA 0.166 45.161 45.100 -0.174 0.000 0.622 97 G HN 0.810 nan 8.290 nan 0.000 0.507 98 H N 0.006 118.911 119.070 -0.276 0.000 2.544 98 H HA 0.638 5.194 4.556 0.000 0.000 0.365 98 H C -0.682 174.452 175.328 -0.324 0.000 1.268 98 H CA -0.294 55.590 56.048 -0.272 0.000 1.400 98 H CB 0.657 30.332 29.762 -0.144 0.000 1.538 98 H HN 0.173 nan 8.280 nan 0.000 0.597 99 Y N 0.035 120.327 120.300 -0.013 0.000 2.361 99 Y HA 0.386 4.936 4.550 0.000 0.000 0.332 99 Y C -0.038 175.821 175.900 -0.068 0.000 1.101 99 Y CA -0.771 57.276 58.100 -0.088 0.000 1.137 99 Y CB 1.978 40.407 38.460 -0.052 0.000 1.207 99 Y HN 0.356 nan 8.280 nan 0.000 0.463 100 V N 2.250 122.209 119.914 0.076 0.000 2.531 100 V HA 0.204 4.324 4.120 0.000 0.000 0.301 100 V C -1.053 175.063 176.094 0.037 0.000 1.034 100 V CA -1.477 60.892 62.300 0.114 0.000 0.865 100 V CB 1.148 33.060 31.823 0.147 0.000 0.995 100 V HN 0.731 nan 8.190 nan 0.000 0.424 101 W N 5.329 126.656 121.300 0.045 0.000 2.368 101 W HA 0.519 5.179 4.660 0.000 0.000 0.316 101 W C 0.032 176.523 176.519 -0.048 0.000 1.375 101 W CA 0.271 57.571 57.345 -0.076 0.000 1.261 101 W CB 0.470 29.811 29.460 -0.198 0.000 1.298 101 W HN 0.362 nan 8.180 nan 0.000 0.539 102 I N 3.588 124.196 120.570 0.064 0.000 2.689 102 I HA 0.408 4.578 4.170 0.000 0.000 0.299 102 I C -0.276 175.777 176.117 -0.107 0.000 1.059 102 I CA -1.567 59.709 61.300 -0.039 0.000 1.055 102 I CB 2.411 40.312 38.000 -0.164 0.000 1.243 102 I HN 0.224 nan 8.210 nan 0.000 0.425 103 R N 3.303 123.881 120.500 0.131 0.000 2.393 103 R HA 0.344 4.684 4.340 0.000 0.000 0.315 103 R C -1.440 175.084 176.300 0.373 0.000 0.952 103 R CA -0.503 55.745 56.100 0.247 0.000 0.842 103 R CB 1.210 31.696 30.300 0.309 0.000 1.163 103 R HN 0.476 nan 8.270 nan 0.000 0.450 104 D N 3.752 124.402 120.400 0.417 0.000 2.303 104 D HA 0.270 4.911 4.640 0.000 0.000 0.236 104 D C -1.163 175.442 176.300 0.509 0.000 1.068 104 D CA -0.397 53.918 54.000 0.526 0.000 0.830 104 D CB 1.813 43.015 40.800 0.671 0.000 1.109 104 D HN 0.214 nan 8.370 nan 0.000 0.496 105 V N 4.212 124.437 119.914 0.518 0.000 2.417 105 V HA 0.461 4.581 4.120 0.000 0.000 0.291 105 V C -0.112 176.143 176.094 0.268 0.000 1.024 105 V CA -0.794 61.740 62.300 0.390 0.000 0.861 105 V CB 1.728 33.832 31.823 0.469 0.000 0.985 105 V HN 0.386 nan 8.190 nan 0.000 0.436 106 V N 4.241 124.193 119.914 0.064 0.000 2.540 106 V HA 0.456 4.577 4.120 0.000 0.000 0.302 106 V C -0.361 175.667 176.094 -0.110 0.000 1.035 106 V CA -0.648 61.599 62.300 -0.089 0.000 0.873 106 V CB 1.714 33.343 31.823 -0.323 0.000 0.992 106 V HN 0.937 nan 8.190 nan 0.000 0.428 107 H N 3.808 122.765 119.070 -0.188 0.000 2.466 107 H HA 0.648 5.204 4.556 0.000 0.000 0.338 107 H C -1.464 173.779 175.328 -0.142 0.000 1.091 107 H CA -0.608 55.358 56.048 -0.137 0.000 1.207 107 H CB 2.125 31.809 29.762 -0.130 0.000 1.466 107 H HN 0.465 nan 8.280 nan 0.000 0.493 108 V N 6.387 125.916 119.914 -0.642 0.000 2.407 108 V HA 0.147 4.267 4.120 0.000 0.000 0.278 108 V C 0.125 175.791 176.094 -0.714 0.000 1.037 108 V CA -0.692 61.283 62.300 -0.540 0.000 0.900 108 V CB 1.155 32.768 31.823 -0.350 0.000 0.983 108 V HN 0.467 nan 8.190 nan 0.000 0.459 109 V N 6.241 125.869 119.914 -0.476 0.000 2.427 109 V HA 0.527 4.648 4.120 0.000 0.000 0.286 109 V C 0.226 176.186 176.094 -0.222 0.000 1.034 109 V CA -0.744 61.375 62.300 -0.302 0.000 0.893 109 V CB 1.544 33.272 31.823 -0.159 0.000 0.982 109 V HN 0.825 nan 8.190 nan 0.000 0.452 110 R N 2.118 122.523 120.500 -0.158 0.000 2.664 110 R HA 0.513 4.853 4.340 0.000 0.000 0.286 110 R C -0.760 175.498 176.300 -0.071 0.000 0.967 110 R CA -0.837 55.186 56.100 -0.128 0.000 0.933 110 R CB 1.642 31.872 30.300 -0.116 0.000 1.146 110 R HN 0.916 nan 8.270 nan 0.000 0.468 111 D N -0.104 120.263 120.400 -0.054 0.000 2.447 111 D HA 0.007 4.648 4.640 0.000 0.000 0.265 111 D C 0.217 176.504 176.300 -0.021 0.000 1.250 111 D CA -0.462 53.522 54.000 -0.027 0.000 1.046 111 D CB 0.472 41.264 40.800 -0.012 0.000 1.095 111 D HN 0.297 nan 8.370 nan 0.000 0.555 112 D N -1.118 119.275 120.400 -0.011 0.000 2.221 112 D HA -0.140 4.500 4.640 0.000 0.000 0.204 112 D C 1.544 177.838 176.300 -0.009 0.000 0.982 112 D CA 1.590 55.585 54.000 -0.008 0.000 0.857 112 D CB -0.268 40.530 40.800 -0.004 0.000 0.934 112 D HN 0.482 nan 8.370 nan 0.000 0.475 113 S N -1.250 114.444 115.700 -0.010 0.000 2.575 113 S HA 0.316 4.787 4.470 0.000 0.000 0.215 113 S C 1.653 176.243 174.600 -0.016 0.000 0.966 113 S CA 0.468 58.663 58.200 -0.009 0.000 0.911 113 S CB 0.616 63.814 63.200 -0.003 0.000 0.780 113 S HN 0.283 nan 8.310 nan 0.000 0.514 114 G N 0.768 109.553 108.800 -0.025 0.000 2.157 114 G HA2 -0.209 3.751 3.960 0.000 0.000 0.248 114 G HA3 -0.209 3.751 3.960 0.000 0.000 0.248 114 G C -0.283 174.586 174.900 -0.053 0.000 0.979 114 G CA 0.027 45.105 45.100 -0.037 0.000 0.650 114 G HN 0.584 nan 8.290 nan 0.000 0.529 115 E N -0.035 120.136 120.200 -0.048 0.000 2.242 115 E HA 0.472 4.822 4.350 0.000 0.000 0.275 115 E C 0.520 177.050 176.600 -0.116 0.000 1.002 115 E CA -0.891 55.473 56.400 -0.060 0.000 0.841 115 E CB 2.263 31.958 29.700 -0.008 0.000 1.109 115 E HN 0.080 nan 8.360 nan 0.000 0.394 116 V N 2.570 122.350 119.914 -0.224 0.000 2.557 116 V HA -0.116 4.004 4.120 0.000 0.000 0.301 116 V C 1.346 177.279 176.094 -0.269 0.000 1.026 116 V CA 1.052 63.085 62.300 -0.446 0.000 1.137 116 V CB 0.417 31.624 31.823 -1.026 0.000 0.917 116 V HN 0.843 nan 8.190 nan 0.000 0.484 117 E N 3.556 123.650 120.200 -0.176 0.000 2.332 117 E HA 0.478 4.829 4.350 0.000 0.000 0.202 117 E C 0.508 177.144 176.600 0.059 0.000 0.877 117 E CA 0.750 57.149 56.400 -0.002 0.000 0.979 117 E CB 0.925 30.615 29.700 -0.018 0.000 0.969 117 E HN 0.856 nan 8.360 nan 0.000 0.495 118 A N 0.209 123.005 122.820 -0.039 0.000 2.564 118 A HA 0.606 4.926 4.320 0.000 0.000 0.291 118 A C -1.936 175.597 177.584 -0.084 0.000 1.102 118 A CA -0.757 51.282 52.037 0.003 0.000 0.660 118 A CB 0.914 19.905 19.000 -0.015 0.000 1.283 118 A HN 0.118 nan 8.150 nan 0.000 0.430 119 L N 1.086 122.288 121.223 -0.035 0.000 2.385 119 L HA 0.751 5.091 4.340 0.000 0.000 0.273 119 L C -0.792 175.948 176.870 -0.216 0.000 0.990 119 L CA -0.595 54.208 54.840 -0.061 0.000 0.821 119 L CB 1.700 43.845 42.059 0.144 0.000 1.279 119 L HN 0.759 nan 8.230 nan 0.000 0.412 120 I N -0.373 119.939 120.570 -0.430 0.000 2.582 120 I HA 1.042 5.212 4.170 0.000 0.000 0.292 120 I C -0.134 175.377 176.117 -1.011 0.000 1.066 120 I CA -0.267 60.593 61.300 -0.734 0.000 1.053 120 I CB 2.243 40.029 38.000 -0.358 0.000 1.241 120 I HN 0.619 nan 8.210 nan 0.000 0.421 121 G N 3.738 111.530 108.800 -1.681 0.000 2.435 121 G HA2 0.610 4.570 3.960 0.000 0.000 0.296 121 G HA3 0.610 4.570 3.960 0.000 0.000 0.296 121 G C -1.903 172.133 174.900 -1.441 0.000 1.240 121 G CA -0.608 43.744 45.100 -1.247 0.000 0.872 121 G HN 0.559 nan 8.290 nan 0.000 0.480 125 D N 3.604 124.175 120.400 0.285 0.000 2.339 125 D HA 0.322 4.962 4.640 0.000 0.000 0.256 125 D C 0.371 176.797 176.300 0.210 0.000 1.214 125 D CA -0.013 54.118 54.000 0.219 0.000 0.877 125 D CB 0.723 41.634 40.800 0.185 0.000 1.111 125 D HN 0.561 nan 8.370 nan 0.000 0.478 126 I N 0.794 121.494 120.570 0.217 0.000 3.654 126 I HA 0.225 4.395 4.170 0.000 0.000 0.337 126 I C 0.984 177.195 176.117 0.157 0.000 1.568 126 I CA -0.665 60.735 61.300 0.167 0.000 1.115 126 I CB 0.349 38.455 38.000 0.177 0.000 1.300 126 I HN 0.011 nan 8.210 nan 0.000 0.471 127 S N 1.586 117.367 115.700 0.135 0.000 2.374 127 S HA -0.107 4.363 4.470 0.000 0.000 0.227 127 S C 1.855 176.185 174.600 -0.451 0.000 1.037 127 S CA 1.664 59.885 58.200 0.034 0.000 1.024 127 S CB -0.317 62.964 63.200 0.135 0.000 0.861 127 S HN 0.601 nan 8.310 nan 0.000 0.456 128 L N 1.094 122.112 121.223 -0.341 0.000 2.187 128 L HA -0.116 4.225 4.340 0.000 0.000 0.213 128 L C 2.237 178.920 176.870 -0.312 0.000 1.100 128 L CA 1.147 55.756 54.840 -0.386 0.000 0.765 128 L CB -0.509 41.497 42.059 -0.088 0.000 0.904 128 L HN 0.349 nan 8.230 nan 0.000 0.437 129 E N -1.198 118.851 120.200 -0.250 0.000 2.482 129 E HA -0.072 4.279 4.350 0.000 0.000 0.196 129 E C 0.695 176.950 176.600 -0.576 0.000 1.047 129 E CA 0.335 56.535 56.400 -0.334 0.000 0.869 129 E CB 0.185 29.696 29.700 -0.314 0.000 0.836 129 E HN 0.559 nan 8.360 nan 0.000 0.520 130 H N -0.492 118.365 119.070 -0.355 0.000 2.510 130 H HA 0.161 4.717 4.556 0.000 0.000 0.266 130 H C -0.090 175.217 175.328 -0.034 0.000 1.146 130 H CA -0.165 55.700 56.048 -0.305 0.000 0.993 130 H CB 0.310 29.738 29.762 -0.557 0.000 1.727 130 H HN 0.079 nan 8.280 nan 0.000 0.590 131 H N 0.000 119.084 119.070 0.023 0.000 2.539 131 H HA 0.000 4.556 4.556 0.000 0.000 0.296 131 H CA 0.000 56.075 56.048 0.045 0.000 1.023 131 H CB 0.000 29.787 29.762 0.042 0.000 1.292 131 H HN 0.000 nan 8.280 nan 0.000 0.496