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 3iga_1_C DATA FIRST_RESID 22 DATA SEQUENCE SALHWRAAGA ATVLLVIVLL AGSYLAVLAE RGAPGAQLIT YPRALWWSVE DATA SEQUENCE TATTVGYGDL YPVTLWGRCV AVVVMVAGIT SFGLVTAALA TWFVGREQER DATA SEQUENCE RGH 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 22 S HA 0.000 nan 4.470 nan 0.000 0.327 22 S C 0.000 174.606 174.600 0.010 0.000 1.055 22 S CA 0.000 58.210 58.200 0.017 0.000 1.107 22 S CB 0.000 63.211 63.200 0.018 0.000 0.593 23 A N 0.061 122.892 122.820 0.019 0.000 2.310 23 A HA 0.657 4.977 4.320 -0.000 0.000 0.260 23 A C 1.154 178.622 177.584 -0.193 0.000 1.112 23 A CA 0.031 51.999 52.037 -0.116 0.000 0.804 23 A CB -0.303 18.535 19.000 -0.271 0.000 1.081 23 A HN 1.459 nan 8.150 nan 0.000 0.499 24 L N -0.067 121.004 121.223 -0.254 0.000 2.044 24 L HA -0.064 4.276 4.340 -0.000 0.000 0.205 24 L C 2.354 179.116 176.870 -0.180 0.000 1.075 24 L CA 2.929 57.669 54.840 -0.166 0.000 0.747 24 L CB -1.164 40.848 42.059 -0.077 0.000 0.903 24 L HN 0.931 nan 8.230 nan 0.000 0.435 25 H N -3.554 115.414 119.070 -0.170 0.000 2.387 25 H HA -0.147 4.409 4.556 -0.000 0.000 0.299 25 H C 1.896 177.118 175.328 -0.176 0.000 1.090 25 H CA 1.662 57.562 56.048 -0.247 0.000 1.332 25 H CB -1.287 28.219 29.762 -0.427 0.000 1.386 25 H HN 0.457 nan 8.280 nan 0.000 0.516 26 W N 1.088 122.235 121.300 -0.255 0.000 2.354 26 W HA -0.101 4.559 4.660 -0.000 0.000 0.315 26 W C 2.809 179.257 176.519 -0.119 0.000 1.206 26 W CA 0.524 57.779 57.345 -0.150 0.000 1.290 26 W CB -0.047 29.274 29.460 -0.232 0.000 1.152 26 W HN 0.099 nan 8.180 nan 0.000 0.489 27 R N 1.141 121.708 120.500 0.112 0.000 2.083 27 R HA -0.182 4.158 4.340 -0.000 0.000 0.237 27 R C 2.161 178.481 176.300 0.032 0.000 1.137 27 R CA 2.211 58.337 56.100 0.044 0.000 0.951 27 R CB -1.128 29.174 30.300 0.003 0.000 0.851 27 R HN 0.092 nan 8.270 nan 0.000 0.434 28 A N -0.150 122.682 122.820 0.020 0.000 1.972 28 A HA -0.054 4.266 4.320 -0.000 0.000 0.219 28 A C 2.304 179.899 177.584 0.018 0.000 1.169 28 A CA 1.749 53.791 52.037 0.009 0.000 0.635 28 A CB -0.888 18.112 19.000 -0.001 0.000 0.810 28 A HN 0.500 nan 8.150 nan 0.000 0.446 29 A N -0.395 122.463 122.820 0.063 0.000 1.873 29 A HA 0.181 4.501 4.320 -0.000 0.000 0.215 29 A C 2.434 180.032 177.584 0.023 0.000 1.186 29 A CA 1.810 53.886 52.037 0.066 0.000 0.616 29 A CB -1.430 17.682 19.000 0.187 0.000 0.823 29 A HN 0.691 nan 8.150 nan 0.000 0.442 30 G N -0.261 108.559 108.800 0.033 0.000 2.459 30 G HA2 -0.066 3.894 3.960 -0.000 0.000 0.217 30 G HA3 -0.066 3.894 3.960 -0.000 0.000 0.217 30 G C 1.811 176.698 174.900 -0.022 0.000 1.183 30 G CA 1.810 46.907 45.100 -0.006 0.000 0.776 30 G HN 0.880 nan 8.290 nan 0.000 0.552 31 A N 1.181 123.993 122.820 -0.015 0.000 1.927 31 A HA 0.070 4.390 4.320 -0.000 0.000 0.220 31 A C 2.821 180.381 177.584 -0.039 0.000 1.185 31 A CA 2.727 54.749 52.037 -0.024 0.000 0.639 31 A CB -0.869 18.121 19.000 -0.018 0.000 0.820 31 A HN 0.973 nan 8.150 nan 0.000 0.451 32 A N -1.532 121.260 122.820 -0.047 0.000 1.930 32 A HA -0.053 4.267 4.320 -0.000 0.000 0.217 32 A C 2.307 179.826 177.584 -0.109 0.000 1.175 32 A CA 2.238 54.227 52.037 -0.079 0.000 0.627 32 A CB -1.106 17.839 19.000 -0.091 0.000 0.815 32 A HN 0.443 nan 8.150 nan 0.000 0.443 33 T N -0.471 114.025 114.554 -0.097 0.000 2.812 33 T HA -0.080 4.270 4.350 -0.000 0.000 0.264 33 T C 1.914 176.568 174.700 -0.076 0.000 1.042 33 T CA 1.436 63.473 62.100 -0.105 0.000 1.140 33 T CB -0.363 68.457 68.868 -0.081 0.000 0.870 33 T HN 0.144 nan 8.240 nan 0.000 0.445 34 V N 1.732 121.613 119.914 -0.055 0.000 2.255 34 V HA -0.151 3.969 4.120 -0.000 0.000 0.247 34 V C 2.532 178.600 176.094 -0.043 0.000 1.051 34 V CA 1.590 63.864 62.300 -0.042 0.000 1.018 34 V CB -0.701 31.102 31.823 -0.034 0.000 0.641 34 V HN 0.430 nan 8.190 nan 0.000 0.445 35 L N -0.973 120.222 121.223 -0.047 0.000 2.042 35 L HA -0.216 4.124 4.340 -0.000 0.000 0.210 35 L C 2.495 179.335 176.870 -0.050 0.000 1.076 35 L CA 1.398 56.213 54.840 -0.042 0.000 0.749 35 L CB -0.594 41.440 42.059 -0.042 0.000 0.893 35 L HN 0.351 nan 8.230 nan 0.000 0.432 36 L N -0.364 120.812 121.223 -0.078 0.000 1.989 36 L HA -0.203 4.137 4.340 -0.000 0.000 0.211 36 L C 2.431 179.266 176.870 -0.059 0.000 1.071 36 L CA 1.735 56.519 54.840 -0.093 0.000 0.749 36 L CB -0.499 41.459 42.059 -0.168 0.000 0.890 36 L HN -0.066 nan 8.230 nan 0.000 0.431 37 V N -0.092 119.792 119.914 -0.050 0.000 2.287 37 V HA -0.351 3.769 4.120 -0.000 0.000 0.248 37 V C 2.531 178.619 176.094 -0.010 0.000 1.053 37 V CA 2.319 64.605 62.300 -0.023 0.000 1.027 37 V CB -0.577 31.234 31.823 -0.019 0.000 0.646 37 V HN 0.449 nan 8.190 nan 0.000 0.447 38 I N -0.327 120.233 120.570 -0.016 0.000 2.208 38 I HA -0.233 3.937 4.170 -0.000 0.000 0.245 38 I C 2.365 178.486 176.117 0.007 0.000 1.097 38 I CA 1.382 62.678 61.300 -0.008 0.000 1.363 38 I CB -0.406 37.586 38.000 -0.014 0.000 1.051 38 I HN 0.171 nan 8.210 nan 0.000 0.413 39 V N 0.972 120.886 119.914 0.002 0.000 2.427 39 V HA -0.240 3.880 4.120 -0.000 0.000 0.248 39 V C 2.349 178.461 176.094 0.031 0.000 1.051 39 V CA 1.452 63.762 62.300 0.017 0.000 1.048 39 V CB -0.395 31.427 31.823 -0.002 0.000 0.666 39 V HN 0.360 nan 8.190 nan 0.000 0.456 40 L N -0.803 120.428 121.223 0.014 0.000 2.017 40 L HA -0.185 4.155 4.340 -0.000 0.000 0.208 40 L C 2.414 179.334 176.870 0.085 0.000 1.073 40 L CA 1.574 56.430 54.840 0.027 0.000 0.745 40 L CB -0.573 41.494 42.059 0.013 0.000 0.894 40 L HN 0.297 nan 8.230 nan 0.000 0.432 41 L N -0.300 120.966 121.223 0.071 0.000 1.994 41 L HA -0.196 4.144 4.340 -0.000 0.000 0.208 41 L C 2.920 179.863 176.870 0.122 0.000 1.071 41 L CA 1.336 56.227 54.840 0.086 0.000 0.745 41 L CB -0.867 41.213 42.059 0.035 0.000 0.892 41 L HN 0.233 nan 8.230 nan 0.000 0.431 42 A N 0.428 123.306 122.820 0.096 0.000 1.940 42 A HA -0.143 4.177 4.320 -0.000 0.000 0.219 42 A C 2.394 180.106 177.584 0.214 0.000 1.176 42 A CA 1.756 53.873 52.037 0.133 0.000 0.631 42 A CB -1.300 17.753 19.000 0.088 0.000 0.814 42 A HN 0.484 nan 8.150 nan 0.000 0.446 43 G N -0.498 108.419 108.800 0.195 0.000 2.440 43 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.218 43 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.218 43 G C 1.824 176.956 174.900 0.387 0.000 1.154 43 G CA 1.393 46.654 45.100 0.269 0.000 0.767 43 G HN 0.524 nan 8.290 nan 0.000 0.552 44 S N -0.183 115.730 115.700 0.356 0.000 2.355 44 S HA -0.129 4.341 4.470 -0.000 0.000 0.222 44 S C 1.987 176.836 174.600 0.415 0.000 1.031 44 S CA 1.198 59.638 58.200 0.401 0.000 0.993 44 S CB -0.537 62.880 63.200 0.362 0.000 0.859 44 S HN 0.469 nan 8.310 nan 0.000 0.453 45 Y N 2.502 122.952 120.300 0.251 0.000 2.070 45 Y HA -0.141 4.409 4.550 -0.000 0.000 0.280 45 Y C 2.030 178.062 175.900 0.220 0.000 1.148 45 Y CA 1.349 59.601 58.100 0.253 0.000 1.125 45 Y CB -0.658 37.853 38.460 0.084 0.000 0.975 45 Y HN 0.118 nan 8.280 nan 0.000 0.492 46 L N -0.475 120.901 121.223 0.254 0.000 2.042 46 L HA -0.279 4.061 4.340 -0.000 0.000 0.210 46 L C 2.769 179.673 176.870 0.057 0.000 1.076 46 L CA 1.201 56.112 54.840 0.119 0.000 0.749 46 L CB -1.122 41.044 42.059 0.178 0.000 0.893 46 L HN 0.356 nan 8.230 nan 0.000 0.432 47 A N -0.095 122.781 122.820 0.094 0.000 1.865 47 A HA -0.189 4.131 4.320 -0.000 0.000 0.217 47 A C 2.343 179.848 177.584 -0.133 0.000 1.191 47 A CA 2.169 54.166 52.037 -0.066 0.000 0.623 47 A CB -0.986 17.884 19.000 -0.216 0.000 0.826 47 A HN 0.187 nan 8.150 nan 0.000 0.444 48 V N -0.382 119.464 119.914 -0.114 0.000 2.287 48 V HA -0.246 3.874 4.120 -0.000 0.000 0.248 48 V C 2.502 178.482 176.094 -0.190 0.000 1.053 48 V CA 2.004 64.180 62.300 -0.207 0.000 1.027 48 V CB -0.865 30.741 31.823 -0.362 0.000 0.646 48 V HN 0.561 nan 8.190 nan 0.000 0.447 49 L N 0.621 121.729 121.223 -0.192 0.000 2.079 49 L HA -0.134 4.206 4.340 -0.000 0.000 0.210 49 L C 2.348 179.152 176.870 -0.110 0.000 1.081 49 L CA 2.410 57.134 54.840 -0.193 0.000 0.752 49 L CB -0.834 41.061 42.059 -0.274 0.000 0.896 49 L HN 0.259 nan 8.230 nan 0.000 0.433 50 A N -1.657 121.122 122.820 -0.069 0.000 1.975 50 A HA -0.041 4.279 4.320 -0.000 0.000 0.215 50 A C 2.116 179.694 177.584 -0.010 0.000 1.170 50 A CA 0.985 53.026 52.037 0.007 0.000 0.656 50 A CB -0.300 18.756 19.000 0.094 0.000 0.821 50 A HN 0.440 nan 8.150 nan 0.000 0.449 51 E N 0.319 120.472 120.200 -0.077 0.000 2.122 51 E HA 0.004 4.354 4.350 -0.000 0.000 0.190 51 E C 0.541 177.086 176.600 -0.092 0.000 0.977 51 E CA 0.160 56.500 56.400 -0.099 0.000 0.820 51 E CB -0.164 29.432 29.700 -0.173 0.000 0.770 51 E HN 0.483 nan 8.360 nan 0.000 0.462 52 R N -0.004 120.431 120.500 -0.107 0.000 2.522 52 R HA 0.181 4.521 4.340 -0.000 0.000 0.284 52 R C 0.978 177.242 176.300 -0.059 0.000 1.032 52 R CA 0.956 56.999 56.100 -0.095 0.000 1.049 52 R CB 0.310 30.544 30.300 -0.111 0.000 0.956 52 R HN 0.331 nan 8.270 nan 0.000 0.422 53 G N 1.043 109.814 108.800 -0.048 0.000 2.253 53 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.209 53 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.209 53 G C -0.092 174.796 174.900 -0.021 0.000 0.997 53 G CA -0.171 44.912 45.100 -0.028 0.000 0.640 53 G HN 0.798 nan 8.290 nan 0.000 0.496 54 A N 2.347 125.150 122.820 -0.028 0.000 2.294 54 A HA 0.726 5.046 4.320 -0.000 0.000 0.316 54 A C -1.647 175.919 177.584 -0.030 0.000 1.359 54 A CA -1.144 50.879 52.037 -0.023 0.000 0.956 54 A CB 0.449 19.435 19.000 -0.023 0.000 1.155 54 A HN 0.240 nan 8.150 nan 0.000 0.544 55 P HA 0.134 nan 4.420 nan 0.000 0.261 55 P C 0.947 178.233 177.300 -0.025 0.000 1.183 55 P CA 1.648 64.734 63.100 -0.023 0.000 0.761 55 P CB 0.747 32.438 31.700 -0.015 0.000 0.785 56 G N 1.819 110.600 108.800 -0.033 0.000 2.195 56 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.246 56 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.246 56 G C 0.384 175.249 174.900 -0.059 0.000 0.984 56 G CA 0.055 45.134 45.100 -0.035 0.000 0.633 56 G HN 0.892 nan 8.290 nan 0.000 0.525 57 A N -0.184 122.593 122.820 -0.071 0.000 2.445 57 A HA 0.666 4.986 4.320 -0.000 0.000 0.242 57 A C 1.092 178.596 177.584 -0.133 0.000 1.075 57 A CA 1.184 53.156 52.037 -0.108 0.000 0.777 57 A CB 0.345 19.283 19.000 -0.104 0.000 1.013 57 A HN 0.487 nan 8.150 nan 0.000 0.493 58 Q N 0.398 120.087 119.800 -0.184 0.000 2.322 58 Q HA 0.126 4.466 4.340 -0.000 0.000 0.250 58 Q C -0.169 175.717 176.000 -0.190 0.000 0.853 58 Q CA -0.259 55.440 55.803 -0.175 0.000 0.951 58 Q CB 0.238 28.862 28.738 -0.190 0.000 1.114 58 Q HN 0.552 nan 8.270 nan 0.000 0.523 59 L N 2.972 124.040 121.223 -0.258 0.000 2.650 59 L HA 0.095 4.435 4.340 -0.000 0.000 0.239 59 L C 0.695 177.415 176.870 -0.250 0.000 1.412 59 L CA 0.704 55.361 54.840 -0.305 0.000 1.219 59 L CB -0.576 41.178 42.059 -0.508 0.000 1.534 59 L HN 0.249 nan 8.230 nan 0.000 0.430 60 I N -2.704 117.744 120.570 -0.203 0.000 4.081 60 I HA 0.312 4.482 4.170 -0.000 0.000 0.333 60 I C -0.033 175.918 176.117 -0.276 0.000 1.413 60 I CA -0.153 61.014 61.300 -0.221 0.000 1.110 60 I CB 0.190 38.089 38.000 -0.169 0.000 1.082 60 I HN 0.278 nan 8.210 nan 0.000 0.402 61 T N -3.480 110.924 114.554 -0.250 0.000 2.886 61 T HA 0.455 4.805 4.350 -0.000 0.000 0.292 61 T C 0.296 174.869 174.700 -0.211 0.000 1.012 61 T CA -0.531 61.405 62.100 -0.273 0.000 0.982 61 T CB 1.506 70.310 68.868 -0.106 0.000 1.018 61 T HN 0.156 nan 8.240 nan 0.000 0.451 62 Y N 1.354 121.690 120.300 0.061 0.000 2.128 62 Y HA -0.018 4.532 4.550 -0.000 0.000 0.284 62 Y C -0.634 175.343 175.900 0.128 0.000 1.154 62 Y CA 1.381 59.542 58.100 0.102 0.000 1.149 62 Y CB -2.094 36.436 38.460 0.116 0.000 0.976 62 Y HN 0.504 nan 8.280 nan 0.000 0.505 63 P HA -0.262 nan 4.420 nan 0.000 0.214 63 P C 1.179 178.622 177.300 0.238 0.000 1.169 63 P CA 2.576 65.801 63.100 0.209 0.000 0.908 63 P CB -0.185 31.600 31.700 0.142 0.000 0.791 64 R N -0.243 120.378 120.500 0.202 0.000 2.120 64 R HA 0.009 4.349 4.340 -0.000 0.000 0.234 64 R C 2.138 178.647 176.300 0.348 0.000 1.123 64 R CA 1.618 57.887 56.100 0.282 0.000 0.975 64 R CB -1.552 28.864 30.300 0.194 0.000 0.866 64 R HN 0.044 nan 8.270 nan 0.000 0.446 65 A N 1.836 124.810 122.820 0.256 0.000 2.019 65 A HA -0.107 4.213 4.320 -0.000 0.000 0.219 65 A C 2.138 180.002 177.584 0.467 0.000 1.164 65 A CA 1.077 53.302 52.037 0.314 0.000 0.644 65 A CB -0.348 18.765 19.000 0.188 0.000 0.805 65 A HN 0.333 nan 8.150 nan 0.000 0.449 66 L N -0.916 120.533 121.223 0.377 0.000 2.072 66 L HA -0.074 4.266 4.340 -0.000 0.000 0.205 66 L C 2.189 179.249 176.870 0.317 0.000 1.079 66 L CA 1.923 56.956 54.840 0.322 0.000 0.752 66 L CB -0.865 41.358 42.059 0.274 0.000 0.906 66 L HN 0.716 nan 8.230 nan 0.000 0.436 67 W N -0.928 120.489 121.300 0.195 0.000 2.402 67 W HA -0.261 4.399 4.660 -0.000 0.000 0.286 67 W C 2.160 178.799 176.519 0.199 0.000 1.221 67 W CA 1.072 58.517 57.345 0.167 0.000 1.257 67 W CB -0.616 28.939 29.460 0.157 0.000 1.120 67 W HN 0.488 nan 8.180 nan 0.000 0.551 68 W N 2.339 123.584 121.300 -0.092 0.000 2.381 68 W HA -0.168 4.492 4.660 -0.000 0.000 0.301 68 W C 2.472 178.880 176.519 -0.185 0.000 1.205 68 W CA 2.831 60.060 57.345 -0.193 0.000 1.285 68 W CB -0.755 28.692 29.460 -0.023 0.000 1.133 68 W HN -0.288 nan 8.180 nan 0.000 0.521 69 S N 0.859 116.356 115.700 -0.340 0.000 2.359 69 S HA -0.270 4.200 4.470 -0.000 0.000 0.222 69 S C 1.878 176.169 174.600 -0.514 0.000 1.038 69 S CA 2.108 59.935 58.200 -0.621 0.000 1.051 69 S CB -1.121 62.005 63.200 -0.124 0.000 0.944 69 S HN 0.187 nan 8.310 nan 0.000 0.433 70 V N 2.144 121.865 119.914 -0.321 0.000 2.282 70 V HA -0.263 3.857 4.120 -0.000 0.000 0.249 70 V C 2.382 178.216 176.094 -0.433 0.000 1.057 70 V CA 1.984 64.119 62.300 -0.275 0.000 1.032 70 V CB -0.839 30.900 31.823 -0.141 0.000 0.645 70 V HN 0.520 nan 8.190 nan 0.000 0.447 71 E N -0.291 119.491 120.200 -0.696 0.000 2.049 71 E HA -0.251 4.099 4.350 -0.000 0.000 0.198 71 E C 2.227 178.533 176.600 -0.490 0.000 1.007 71 E CA 2.057 58.056 56.400 -0.668 0.000 0.809 71 E CB -0.482 28.804 29.700 -0.690 0.000 0.749 71 E HN 0.618 nan 8.360 nan 0.000 0.450 72 T N 1.097 115.306 114.554 -0.576 0.000 2.652 72 T HA -0.204 4.146 4.350 -0.000 0.000 0.267 72 T C 2.061 176.576 174.700 -0.309 0.000 1.039 72 T CA 1.445 63.256 62.100 -0.481 0.000 1.153 72 T CB -0.390 68.017 68.868 -0.767 0.000 0.863 72 T HN 0.306 nan 8.240 nan 0.000 0.428 73 A N 1.774 124.426 122.820 -0.280 0.000 1.908 73 A HA -0.154 4.166 4.320 -0.000 0.000 0.218 73 A C 2.582 180.165 177.584 -0.002 0.000 1.181 73 A CA 2.343 54.320 52.037 -0.100 0.000 0.627 73 A CB -1.228 17.743 19.000 -0.048 0.000 0.818 73 A HN 0.656 nan 8.150 nan 0.000 0.445 74 T N -3.513 110.985 114.554 -0.093 0.000 3.088 74 T HA 0.073 4.423 4.350 -0.000 0.000 0.259 74 T C 1.142 175.704 174.700 -0.231 0.000 1.122 74 T CA 1.806 63.792 62.100 -0.190 0.000 1.095 74 T CB -0.872 67.845 68.868 -0.251 0.000 0.930 74 T HN 1.571 nan 8.240 nan 0.000 0.508 75 T N -1.543 112.884 114.554 -0.211 0.000 6.157 75 T HA -0.248 4.102 4.350 -0.000 0.000 0.281 75 T C 1.028 175.593 174.700 -0.226 0.000 2.039 75 T CA 0.653 62.640 62.100 -0.189 0.000 3.312 75 T CB -2.787 66.001 68.868 -0.133 0.000 1.589 75 T HN 0.365 nan 8.240 nan 0.000 1.129 76 V N 1.660 121.387 119.914 -0.311 0.000 2.982 76 V HA 0.176 4.296 4.120 -0.000 0.000 0.265 76 V C 2.318 178.157 176.094 -0.426 0.000 1.122 76 V CA 1.608 63.670 62.300 -0.396 0.000 1.143 76 V CB -1.446 30.035 31.823 -0.569 0.000 0.726 76 V HN 1.583 nan 8.190 nan 0.000 0.507 77 G N -0.436 108.177 108.800 -0.312 0.000 2.158 77 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.257 77 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.257 77 G C 0.344 175.213 174.900 -0.052 0.000 0.811 77 G CA 0.947 45.947 45.100 -0.168 0.000 1.178 77 G HN 0.616 nan 8.290 nan 0.000 0.389 78 Y N 0.039 120.362 120.300 0.039 0.000 2.293 78 Y HA 0.080 4.630 4.550 -0.000 0.000 0.291 78 Y C 2.608 178.585 175.900 0.129 0.000 1.137 78 Y CA 0.672 58.830 58.100 0.097 0.000 1.202 78 Y CB 0.232 38.786 38.460 0.156 0.000 0.990 78 Y HN 0.936 nan 8.280 nan 0.000 0.537 79 G N 0.459 109.449 108.800 0.317 0.000 2.159 79 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.256 79 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.256 79 G C 0.531 175.641 174.900 0.349 0.000 0.977 79 G CA 0.602 45.901 45.100 0.332 0.000 0.652 79 G HN 0.535 nan 8.290 nan 0.000 0.531 80 D N -0.295 120.287 120.400 0.302 0.000 2.333 80 D HA 0.214 4.854 4.640 -0.000 0.000 0.208 80 D C 0.998 177.363 176.300 0.108 0.000 0.984 80 D CA 0.499 54.621 54.000 0.204 0.000 0.873 80 D CB 0.313 41.248 40.800 0.225 0.000 0.935 80 D HN 0.511 nan 8.370 nan 0.000 0.521 81 L N 0.095 121.407 121.223 0.148 0.000 2.526 81 L HA 0.452 4.792 4.340 -0.000 0.000 0.263 81 L C -1.672 175.252 176.870 0.091 0.000 0.943 81 L CA -1.286 53.541 54.840 -0.021 0.000 0.859 81 L CB 2.101 44.242 42.059 0.136 0.000 1.313 81 L HN 0.007 nan 8.230 nan 0.000 0.406 82 Y N 1.821 122.131 120.300 0.016 0.000 2.604 82 Y HA 0.714 5.264 4.550 -0.000 0.000 0.331 82 Y C -3.057 172.761 175.900 -0.137 0.000 1.158 82 Y CA -2.483 55.633 58.100 0.027 0.000 1.056 82 Y CB 0.418 38.951 38.460 0.123 0.000 1.330 82 Y HN 0.264 nan 8.280 nan 0.000 0.457 83 P HA 0.248 nan 4.420 nan 0.000 0.272 83 P C 0.319 177.686 177.300 0.112 0.000 1.240 83 P CA -0.043 63.029 63.100 -0.047 0.000 0.791 83 P CB 2.255 33.925 31.700 -0.050 0.000 0.978 84 V N -3.084 116.849 119.914 0.032 0.000 3.411 84 V HA 0.182 4.302 4.120 -0.000 0.000 0.287 84 V C 0.674 176.775 176.094 0.012 0.000 1.543 84 V CA 0.580 62.914 62.300 0.057 0.000 1.028 84 V CB -0.304 31.552 31.823 0.054 0.000 0.840 84 V HN 0.680 nan 8.190 nan 0.000 0.435 85 T N -1.814 112.737 114.554 -0.005 0.000 2.944 85 T HA 0.584 4.934 4.350 -0.000 0.000 0.284 85 T C 0.819 175.495 174.700 -0.041 0.000 1.010 85 T CA 0.181 62.273 62.100 -0.012 0.000 1.025 85 T CB 2.389 71.269 68.868 0.020 0.000 1.079 85 T HN 0.196 nan 8.240 nan 0.000 0.516 86 L N 0.184 121.335 121.223 -0.121 0.000 2.017 86 L HA 0.165 4.505 4.340 -0.000 0.000 0.208 86 L C 2.166 178.869 176.870 -0.278 0.000 1.073 86 L CA 1.507 56.190 54.840 -0.262 0.000 0.745 86 L CB -1.072 40.716 42.059 -0.452 0.000 0.894 86 L HN 0.855 nan 8.230 nan 0.000 0.432 87 W N -0.086 121.219 121.300 0.009 0.000 2.374 87 W HA 0.014 4.674 4.660 -0.000 0.000 0.288 87 W C 2.461 178.995 176.519 0.024 0.000 1.218 87 W CA 0.947 58.302 57.345 0.017 0.000 1.245 87 W CB -0.938 28.526 29.460 0.008 0.000 1.126 87 W HN 0.310 nan 8.180 nan 0.000 0.545 88 G N 0.698 109.599 108.800 0.167 0.000 2.446 88 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.217 88 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.217 88 G C 1.539 176.511 174.900 0.120 0.000 1.168 88 G CA 0.940 46.090 45.100 0.083 0.000 0.771 88 G HN 0.207 nan 8.290 nan 0.000 0.551 89 R N -0.826 119.723 120.500 0.082 0.000 2.115 89 R HA 0.009 4.349 4.340 -0.000 0.000 0.230 89 R C 2.648 179.012 176.300 0.106 0.000 1.111 89 R CA 0.935 57.093 56.100 0.096 0.000 0.976 89 R CB -0.569 29.749 30.300 0.030 0.000 0.870 89 R HN 0.375 nan 8.270 nan 0.000 0.445 90 C N -0.066 119.287 119.300 0.089 0.000 2.436 90 C HA -0.065 4.395 4.460 -0.000 0.000 0.277 90 C C 2.684 177.780 174.990 0.175 0.000 1.241 90 C CA 0.529 59.614 59.018 0.112 0.000 1.721 90 C CB -0.573 27.257 27.740 0.149 0.000 2.043 90 C HN 0.285 nan 8.230 nan 0.000 0.472 91 V N 1.383 121.436 119.914 0.232 0.000 2.332 91 V HA -0.265 3.855 4.120 -0.000 0.000 0.248 91 V C 2.686 178.948 176.094 0.279 0.000 1.055 91 V CA 2.297 64.752 62.300 0.257 0.000 1.038 91 V CB -1.283 30.716 31.823 0.293 0.000 0.651 91 V HN 0.624 nan 8.190 nan 0.000 0.450 92 A N -0.312 122.716 122.820 0.347 0.000 1.892 92 A HA -0.213 4.107 4.320 -0.000 0.000 0.218 92 A C 2.416 180.086 177.584 0.143 0.000 1.188 92 A CA 2.372 54.619 52.037 0.351 0.000 0.631 92 A CB -0.856 18.393 19.000 0.415 0.000 0.822 92 A HN 0.334 nan 8.150 nan 0.000 0.447 93 V N -0.315 119.670 119.914 0.118 0.000 2.287 93 V HA -0.280 3.840 4.120 -0.000 0.000 0.248 93 V C 2.609 178.733 176.094 0.050 0.000 1.053 93 V CA 2.152 64.491 62.300 0.065 0.000 1.027 93 V CB -0.865 30.991 31.823 0.055 0.000 0.646 93 V HN 0.398 nan 8.190 nan 0.000 0.447 94 V N -0.347 119.610 119.914 0.072 0.000 2.282 94 V HA -0.267 3.853 4.120 -0.000 0.000 0.249 94 V C 2.398 178.506 176.094 0.023 0.000 1.057 94 V CA 2.138 64.471 62.300 0.055 0.000 1.032 94 V CB -0.611 31.260 31.823 0.080 0.000 0.645 94 V HN 0.414 nan 8.190 nan 0.000 0.447 95 V N -0.515 119.407 119.914 0.013 0.000 2.287 95 V HA -0.359 3.761 4.120 -0.000 0.000 0.248 95 V C 2.389 178.438 176.094 -0.074 0.000 1.053 95 V CA 2.590 64.854 62.300 -0.061 0.000 1.027 95 V CB -0.618 31.099 31.823 -0.177 0.000 0.646 95 V HN 0.461 nan 8.190 nan 0.000 0.447 96 M N -0.622 118.939 119.600 -0.064 0.000 2.082 96 M HA -0.191 4.289 4.480 -0.000 0.000 0.258 96 M C 2.216 178.505 176.300 -0.019 0.000 1.069 96 M CA 1.836 57.105 55.300 -0.052 0.000 1.102 96 M CB -0.678 31.902 32.600 -0.034 0.000 1.336 96 M HN 0.240 nan 8.290 nan 0.000 0.404 97 V N 0.416 120.326 119.914 -0.007 0.000 2.295 97 V HA -0.260 3.860 4.120 -0.000 0.000 0.246 97 V C 2.677 178.769 176.094 -0.004 0.000 1.049 97 V CA 2.023 64.323 62.300 0.000 0.000 1.024 97 V CB -1.314 30.513 31.823 0.006 0.000 0.648 97 V HN 0.538 nan 8.190 nan 0.000 0.447 98 A N 0.579 123.390 122.820 -0.015 0.000 1.883 98 A HA -0.137 4.183 4.320 -0.000 0.000 0.217 98 A C 2.435 179.992 177.584 -0.045 0.000 1.186 98 A CA 2.184 54.201 52.037 -0.034 0.000 0.624 98 A CB -1.398 17.578 19.000 -0.039 0.000 0.822 98 A HN 0.528 nan 8.150 nan 0.000 0.444 99 G N 0.088 108.877 108.800 -0.017 0.000 2.480 99 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.216 99 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.216 99 G C 1.548 176.551 174.900 0.172 0.000 1.200 99 G CA 1.233 46.374 45.100 0.068 0.000 0.782 99 G HN 0.480 nan 8.290 nan 0.000 0.554 100 I N 0.574 121.209 120.570 0.109 0.000 2.163 100 I HA -0.200 3.970 4.170 -0.000 0.000 0.243 100 I C 3.033 179.199 176.117 0.082 0.000 1.085 100 I CA 1.623 62.988 61.300 0.108 0.000 1.347 100 I CB -0.698 37.328 38.000 0.043 0.000 1.044 100 I HN 0.134 nan 8.210 nan 0.000 0.408 101 T N 0.215 114.785 114.554 0.027 0.000 2.652 101 T HA -0.173 4.177 4.350 -0.000 0.000 0.267 101 T C 2.150 176.836 174.700 -0.023 0.000 1.039 101 T CA 1.949 64.050 62.100 0.001 0.000 1.153 101 T CB -0.202 68.657 68.868 -0.015 0.000 0.863 101 T HN 0.296 nan 8.240 nan 0.000 0.428 102 S N 0.899 116.548 115.700 -0.085 0.000 2.353 102 S HA -0.073 4.397 4.470 -0.000 0.000 0.222 102 S C 1.727 176.211 174.600 -0.193 0.000 1.035 102 S CA 1.337 59.422 58.200 -0.193 0.000 1.025 102 S CB -0.613 62.372 63.200 -0.357 0.000 0.902 102 S HN 0.483 nan 8.310 nan 0.000 0.440 103 F N 1.417 121.355 119.950 -0.021 0.000 2.365 103 F HA 0.034 4.561 4.527 -0.000 0.000 0.300 103 F C 2.495 178.285 175.800 -0.016 0.000 1.090 103 F CA 0.619 58.608 58.000 -0.017 0.000 1.408 103 F CB -0.477 38.507 39.000 -0.026 0.000 1.060 103 F HN 0.314 nan 8.300 nan 0.000 0.534 104 G N -0.302 108.577 108.800 0.133 0.000 2.453 104 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.215 104 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.215 104 G C 1.583 176.499 174.900 0.027 0.000 1.147 104 G CA 0.202 45.344 45.100 0.070 0.000 0.802 104 G HN 0.375 nan 8.290 nan 0.000 0.535 105 L N 0.621 121.848 121.223 0.006 0.000 2.217 105 L HA 0.061 4.401 4.340 -0.000 0.000 0.211 105 L C 2.630 179.491 176.870 -0.015 0.000 1.107 105 L CA 0.606 55.436 54.840 -0.017 0.000 0.783 105 L CB 0.038 42.080 42.059 -0.029 0.000 0.919 105 L HN 0.073 nan 8.230 nan 0.000 0.442 106 V N -0.578 119.343 119.914 0.011 0.000 2.379 106 V HA -0.232 3.888 4.120 -0.000 0.000 0.245 106 V C 2.497 178.601 176.094 0.017 0.000 1.044 106 V CA 2.164 64.486 62.300 0.036 0.000 1.036 106 V CB -0.543 31.326 31.823 0.077 0.000 0.664 106 V HN 0.483 nan 8.190 nan 0.000 0.453 107 T N 0.597 115.170 114.554 0.031 0.000 2.759 107 T HA -0.200 4.150 4.350 -0.000 0.000 0.269 107 T C 1.994 176.663 174.700 -0.051 0.000 1.042 107 T CA 1.707 63.811 62.100 0.007 0.000 1.140 107 T CB -0.366 68.519 68.868 0.028 0.000 0.864 107 T HN 0.565 nan 8.240 nan 0.000 0.455 108 A N 1.148 123.931 122.820 -0.062 0.000 1.929 108 A HA 0.299 4.619 4.320 -0.000 0.000 0.216 108 A C 2.634 180.093 177.584 -0.208 0.000 1.176 108 A CA 1.545 53.518 52.037 -0.107 0.000 0.628 108 A CB -0.957 17.994 19.000 -0.081 0.000 0.816 108 A HN 0.492 nan 8.150 nan 0.000 0.444 109 A N -0.082 122.607 122.820 -0.219 0.000 1.902 109 A HA -0.052 4.268 4.320 -0.000 0.000 0.217 109 A C 2.124 179.403 177.584 -0.508 0.000 1.181 109 A CA 1.482 53.267 52.037 -0.420 0.000 0.623 109 A CB -0.581 18.267 19.000 -0.253 0.000 0.818 109 A HN 0.468 nan 8.150 nan 0.000 0.443 110 L N -1.032 120.024 121.223 -0.277 0.000 2.141 110 L HA -0.152 4.188 4.340 -0.000 0.000 0.209 110 L C 3.031 179.597 176.870 -0.506 0.000 1.094 110 L CA 0.870 55.502 54.840 -0.348 0.000 0.763 110 L CB -0.472 41.425 42.059 -0.270 0.000 0.908 110 L HN 0.459 nan 8.230 nan 0.000 0.437 111 A N -0.383 122.267 122.820 -0.284 0.000 1.897 111 A HA -0.148 4.172 4.320 -0.000 0.000 0.215 111 A C 2.352 179.843 177.584 -0.155 0.000 1.181 111 A CA 2.015 53.965 52.037 -0.146 0.000 0.620 111 A CB -0.772 18.179 19.000 -0.082 0.000 0.821 111 A HN 0.331 nan 8.150 nan 0.000 0.443 112 T N -1.427 112.945 114.554 -0.304 0.000 2.746 112 T HA -0.199 4.151 4.350 -0.000 0.000 0.267 112 T C 1.510 176.061 174.700 -0.248 0.000 1.039 112 T CA 1.534 63.416 62.100 -0.364 0.000 1.142 112 T CB -0.343 68.084 68.868 -0.735 0.000 0.866 112 T HN 0.723 nan 8.240 nan 0.000 0.444 113 W N 1.575 122.564 121.300 -0.518 0.000 2.355 113 W HA -0.077 4.583 4.660 -0.000 0.000 0.309 113 W C 1.531 178.115 176.519 0.109 0.000 1.206 113 W CA 0.615 57.859 57.345 -0.168 0.000 1.284 113 W CB -0.769 28.659 29.460 -0.053 0.000 1.145 113 W HN 0.142 nan 8.180 nan 0.000 0.502 114 F N -0.002 119.901 119.950 -0.078 0.000 2.216 114 F HA -0.150 4.377 4.527 -0.000 0.000 0.300 114 F C 2.320 178.014 175.800 -0.176 0.000 1.085 114 F CA 1.135 58.998 58.000 -0.229 0.000 1.326 114 F CB -1.514 37.414 39.000 -0.119 0.000 1.027 114 F HN -0.248 nan 8.300 nan 0.000 0.497 115 V N -0.369 119.584 119.914 0.065 0.000 2.379 115 V HA -0.131 3.989 4.120 -0.000 0.000 0.245 115 V C 2.696 178.777 176.094 -0.021 0.000 1.044 115 V CA 1.762 64.060 62.300 -0.003 0.000 1.036 115 V CB -1.375 30.431 31.823 -0.029 0.000 0.664 115 V HN 0.382 nan 8.190 nan 0.000 0.453 116 G N 0.132 108.930 108.800 -0.003 0.000 2.421 116 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.216 116 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.216 116 G C 1.719 176.624 174.900 0.009 0.000 1.171 116 G CA 0.500 45.615 45.100 0.026 0.000 0.775 116 G HN 0.297 nan 8.290 nan 0.000 0.543 117 R N 0.426 120.901 120.500 -0.042 0.000 2.081 117 R HA -0.062 4.278 4.340 -0.000 0.000 0.235 117 R C 2.385 178.642 176.300 -0.071 0.000 1.131 117 R CA 1.400 57.453 56.100 -0.079 0.000 0.960 117 R CB -0.787 29.378 30.300 -0.224 0.000 0.856 117 R HN 0.443 nan 8.270 nan 0.000 0.436 118 E N 1.001 121.149 120.200 -0.086 0.000 2.209 118 E HA -0.176 4.174 4.350 -0.000 0.000 0.196 118 E C 1.823 178.396 176.600 -0.046 0.000 0.993 118 E CA 1.235 57.588 56.400 -0.078 0.000 0.819 118 E CB 0.054 29.703 29.700 -0.084 0.000 0.745 118 E HN 0.199 nan 8.360 nan 0.000 0.477 119 Q N 0.262 120.043 119.800 -0.032 0.000 2.079 119 Q HA -0.142 4.198 4.340 -0.000 0.000 0.200 119 Q C 2.058 178.088 176.000 0.050 0.000 0.974 119 Q CA 1.596 57.397 55.803 -0.003 0.000 0.840 119 Q CB -0.230 28.512 28.738 0.007 0.000 0.898 119 Q HN 0.529 nan 8.270 nan 0.000 0.430 120 E N 0.804 121.024 120.200 0.034 0.000 2.017 120 E HA -0.163 4.187 4.350 -0.000 0.000 0.193 120 E C 2.015 178.628 176.600 0.022 0.000 0.997 120 E CA 0.811 57.234 56.400 0.038 0.000 0.804 120 E CB -0.251 29.468 29.700 0.032 0.000 0.757 120 E HN 0.180 nan 8.360 nan 0.000 0.448 121 R N 1.029 121.527 120.500 -0.002 0.000 2.303 121 R HA -0.120 4.220 4.340 -0.000 0.000 0.225 121 R C 1.627 177.925 176.300 -0.004 0.000 1.114 121 R CA 0.931 57.023 56.100 -0.013 0.000 1.007 121 R CB 0.089 30.364 30.300 -0.042 0.000 0.861 121 R HN -0.117 nan 8.270 nan 0.000 0.471 122 R N -0.545 119.963 120.500 0.013 0.000 2.546 122 R HA 0.167 4.507 4.340 -0.000 0.000 0.320 122 R C 0.011 176.347 176.300 0.059 0.000 1.021 122 R CA 0.627 56.744 56.100 0.028 0.000 1.088 122 R CB 0.332 30.645 30.300 0.022 0.000 1.278 122 R HN 0.275 nan 8.270 nan 0.000 0.557 123 G N 1.244 110.075 108.800 0.051 0.000 2.412 123 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.297 123 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.297 123 G C -0.328 174.612 174.900 0.066 0.000 0.965 123 G CA 1.265 46.393 45.100 0.046 0.000 1.134 123 G HN 0.667 nan 8.290 nan 0.000 0.511 124 H N 0.000 119.070 119.070 -0.001 0.000 2.539 124 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 124 H CA 0.000 56.048 56.048 0.001 0.000 1.023 124 H CB 0.000 29.761 29.762 -0.002 0.000 1.292 124 H HN 0.000 nan 8.280 nan 0.000 0.496