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 1voq_1_Q DATA FIRST_RESID 2 DATA SEQUENCE PKKVLTGVVV SDKMQKTVTV LVERQFPHPL YGKVIKRSKK YLAHDPEEKY DATA SEQUENCE KLGDVVEIIE SRPISKRKRF RVLRLVESGR MDLVEKYLIR RQNYQSLSKR DATA SEQUENCE GGKA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.311 177.300 0.019 0.000 1.155 2 P CA 0.000 63.109 63.100 0.015 0.000 0.800 2 P CB 0.000 31.708 31.700 0.013 0.000 0.726 3 K N -0.190 120.225 120.400 0.024 0.000 1.884 3 K HA 0.513 4.833 4.320 0.000 0.000 0.250 3 K C -0.651 175.974 176.600 0.042 0.000 1.009 3 K CA -0.963 55.344 56.287 0.032 0.000 0.925 3 K CB 0.478 32.998 32.500 0.034 0.000 1.839 3 K HN -0.370 nan 8.250 nan 0.000 0.735 4 K N 1.955 122.392 120.400 0.062 0.000 1.985 4 K HA 0.059 4.379 4.320 0.000 0.000 0.234 4 K C -0.914 175.727 176.600 0.068 0.000 1.140 4 K CA 0.161 56.501 56.287 0.088 0.000 1.141 4 K CB -0.574 32.016 32.500 0.150 0.000 1.165 4 K HN 0.182 nan 8.250 nan 0.000 0.301 5 V N 5.380 125.313 119.914 0.032 0.000 2.180 5 V HA 0.159 4.279 4.120 0.000 0.000 0.265 5 V C 0.605 176.682 176.094 -0.027 0.000 1.214 5 V CA -0.528 61.775 62.300 0.005 0.000 1.130 5 V CB -0.738 31.087 31.823 0.003 0.000 1.266 5 V HN 0.504 nan 8.190 nan 0.000 0.473 6 L N 1.893 123.083 121.223 -0.055 0.000 2.553 6 L HA 0.395 4.735 4.340 0.000 0.000 0.185 6 L C 0.856 177.643 176.870 -0.138 0.000 1.137 6 L CA 0.124 54.887 54.840 -0.128 0.000 0.919 6 L CB 0.120 42.047 42.059 -0.221 0.000 1.560 6 L HN 0.410 nan 8.230 nan 0.000 0.515 7 T N -0.364 114.076 114.554 -0.190 0.000 4.076 7 T HA 0.224 4.574 4.350 0.000 0.000 0.222 7 T C 0.091 174.680 174.700 -0.184 0.000 1.008 7 T CA -0.461 61.547 62.100 -0.153 0.000 1.486 7 T CB 0.446 69.244 68.868 -0.118 0.000 0.828 7 T HN 0.755 nan 8.240 nan 0.000 0.625 8 G N 0.650 109.320 108.800 -0.216 0.000 2.667 8 G HA2 0.505 4.465 3.960 0.000 0.000 0.250 8 G HA3 0.505 4.465 3.960 0.000 0.000 0.250 8 G C -0.503 174.324 174.900 -0.121 0.000 1.212 8 G CA -0.267 44.712 45.100 -0.202 0.000 0.874 8 G HN 0.442 nan 8.290 nan 0.000 0.561 9 V N 1.067 120.929 119.914 -0.088 0.000 2.398 9 V HA 0.171 4.291 4.120 0.000 0.000 0.282 9 V C 0.216 176.300 176.094 -0.016 0.000 1.014 9 V CA -0.739 61.535 62.300 -0.044 0.000 0.838 9 V CB 1.291 33.090 31.823 -0.041 0.000 1.018 9 V HN 0.590 nan 8.190 nan 0.000 0.432 10 V N 5.732 125.649 119.914 0.004 0.000 2.617 10 V HA 0.049 4.169 4.120 0.000 0.000 0.304 10 V C 1.221 177.331 176.094 0.026 0.000 1.040 10 V CA 1.176 63.491 62.300 0.026 0.000 1.149 10 V CB 1.071 32.935 31.823 0.070 0.000 0.914 10 V HN 0.867 nan 8.190 nan 0.000 0.487 11 V N 0.944 120.874 119.914 0.027 0.000 3.431 11 V HA 0.424 4.544 4.120 0.000 0.000 0.255 11 V C 0.537 176.644 176.094 0.022 0.000 1.403 11 V CA 0.709 63.024 62.300 0.025 0.000 1.101 11 V CB 0.774 32.615 31.823 0.032 0.000 0.891 11 V HN 0.714 nan 8.190 nan 0.000 0.446 12 S N -0.009 115.706 115.700 0.025 0.000 2.599 12 S HA 0.741 5.211 4.470 0.000 0.000 0.287 12 S C -2.036 172.579 174.600 0.025 0.000 1.105 12 S CA -0.188 58.024 58.200 0.020 0.000 0.899 12 S CB 2.087 65.297 63.200 0.017 0.000 1.100 12 S HN 0.640 nan 8.310 nan 0.000 0.482 13 D N 0.381 120.793 120.400 0.020 0.000 2.803 13 D HA 0.562 5.202 4.640 0.000 0.000 0.218 13 D C -0.335 175.975 176.300 0.016 0.000 1.245 13 D CA -0.343 53.671 54.000 0.022 0.000 0.821 13 D CB 2.001 42.815 40.800 0.024 0.000 1.626 13 D HN 0.483 nan 8.370 nan 0.000 0.487 14 K N 1.126 121.536 120.400 0.018 0.000 2.633 14 K HA 0.320 4.640 4.320 0.000 0.000 0.166 14 K C -0.648 175.962 176.600 0.016 0.000 1.858 14 K CA 0.463 56.758 56.287 0.015 0.000 1.287 14 K CB 0.268 32.776 32.500 0.013 0.000 1.944 14 K HN 0.484 nan 8.250 nan 0.000 0.583 15 M N 1.084 120.696 119.600 0.021 0.000 2.761 15 M HA 0.429 4.909 4.480 0.000 0.000 0.305 15 M C -0.829 175.486 176.300 0.026 0.000 1.235 15 M CA -0.987 54.326 55.300 0.023 0.000 0.850 15 M CB 1.911 34.526 32.600 0.026 0.000 1.744 15 M HN -0.127 nan 8.290 nan 0.000 0.480 16 Q N 1.399 121.216 119.800 0.028 0.000 2.255 16 Q HA 0.048 4.388 4.340 0.000 0.000 0.280 16 Q C -0.534 175.491 176.000 0.041 0.000 1.068 16 Q CA 0.624 56.446 55.803 0.032 0.000 0.911 16 Q CB 0.121 28.880 28.738 0.034 0.000 1.157 16 Q HN 0.495 nan 8.270 nan 0.000 0.380 17 K N 0.463 120.880 120.400 0.028 0.000 3.069 17 K HA -0.168 4.152 4.320 0.000 0.000 0.267 17 K C -0.865 175.761 176.600 0.043 0.000 1.082 17 K CA 0.774 57.071 56.287 0.017 0.000 0.782 17 K CB -1.642 30.916 32.500 0.096 0.000 1.230 17 K HN 0.550 nan 8.250 nan 0.000 0.488 18 T N 0.623 115.199 114.554 0.036 0.000 2.906 18 T HA 0.517 4.867 4.350 0.000 0.000 0.302 18 T C -0.498 174.224 174.700 0.037 0.000 1.002 18 T CA -0.594 61.533 62.100 0.045 0.000 0.988 18 T CB 1.730 70.624 68.868 0.044 0.000 0.972 18 T HN 0.212 nan 8.240 nan 0.000 0.447 19 V N 0.411 120.348 119.914 0.039 0.000 2.851 19 V HA 0.713 4.833 4.120 0.000 0.000 0.307 19 V C -0.197 175.920 176.094 0.038 0.000 1.129 19 V CA -0.995 61.327 62.300 0.037 0.000 0.932 19 V CB 1.735 33.584 31.823 0.042 0.000 1.024 19 V HN 0.682 nan 8.190 nan 0.000 0.426 20 T N 3.936 118.512 114.554 0.037 0.000 2.794 20 T HA 0.579 4.929 4.350 0.000 0.000 0.296 20 T C 0.316 175.038 174.700 0.036 0.000 0.949 20 T CA -0.130 61.995 62.100 0.041 0.000 1.101 20 T CB 1.141 70.034 68.868 0.040 0.000 0.905 20 T HN 0.765 nan 8.240 nan 0.000 0.516 21 V N 3.261 123.197 119.914 0.036 0.000 3.463 21 V HA 0.716 4.836 4.120 0.000 0.000 0.302 21 V C -0.314 175.792 176.094 0.020 0.000 1.097 21 V CA -1.030 61.278 62.300 0.013 0.000 1.003 21 V CB 1.467 33.284 31.823 -0.010 0.000 1.229 21 V HN 0.669 nan 8.190 nan 0.000 0.444 22 L N 0.821 122.032 121.223 -0.020 0.000 2.562 22 L HA 0.734 5.074 4.340 0.000 0.000 0.266 22 L C -1.188 175.615 176.870 -0.110 0.000 0.949 22 L CA 0.037 54.852 54.840 -0.042 0.000 0.879 22 L CB 1.836 43.880 42.059 -0.025 0.000 1.278 22 L HN 0.428 nan 8.230 nan 0.000 0.404 23 V N 3.949 123.775 119.914 -0.146 0.000 2.789 23 V HA 0.472 4.592 4.120 0.000 0.000 0.311 23 V C 0.269 176.236 176.094 -0.211 0.000 1.073 23 V CA -0.455 61.704 62.300 -0.235 0.000 0.921 23 V CB 1.869 33.420 31.823 -0.453 0.000 1.009 23 V HN 0.845 nan 8.190 nan 0.000 0.426 24 E N 2.307 122.387 120.200 -0.200 0.000 2.501 24 E HA 0.163 4.513 4.350 0.000 0.000 0.200 24 E C 0.958 177.441 176.600 -0.195 0.000 1.016 24 E CA -0.286 56.003 56.400 -0.184 0.000 0.921 24 E CB 0.367 29.983 29.700 -0.139 0.000 1.034 24 E HN 0.527 nan 8.360 nan 0.000 0.468 25 R N 2.005 122.377 120.500 -0.214 0.000 3.152 25 R HA 0.004 4.344 4.340 0.000 0.000 0.209 25 R C -0.429 175.705 176.300 -0.277 0.000 1.649 25 R CA 0.089 56.078 56.100 -0.185 0.000 1.185 25 R CB -0.096 30.103 30.300 -0.169 0.000 1.258 25 R HN 0.194 nan 8.270 nan 0.000 0.656 26 Q N 1.881 121.469 119.800 -0.352 0.000 2.177 26 Q HA 0.432 4.772 4.340 0.000 0.000 0.183 26 Q C -0.837 174.821 176.000 -0.570 0.000 1.040 26 Q CA -0.196 55.193 55.803 -0.690 0.000 1.089 26 Q CB 0.557 29.044 28.738 -0.418 0.000 1.130 26 Q HN 0.437 nan 8.270 nan 0.000 0.575 27 F N -2.327 117.636 119.950 0.022 0.000 2.635 27 F HA 0.537 5.064 4.527 0.000 0.000 0.314 27 F C -2.885 172.941 175.800 0.043 0.000 1.119 27 F CA -2.617 55.399 58.000 0.027 0.000 1.000 27 F CB 0.134 39.150 39.000 0.027 0.000 1.278 27 F HN 0.301 nan 8.300 nan 0.000 0.446 28 P HA 0.196 nan 4.420 nan 0.000 0.279 28 P C -1.239 176.210 177.300 0.248 0.000 1.276 28 P CA -0.121 63.108 63.100 0.215 0.000 0.801 28 P CB 1.184 32.977 31.700 0.156 0.000 1.127 29 H N 1.101 120.274 119.070 0.172 0.000 2.458 29 H HA 0.188 4.744 4.556 0.000 0.000 0.330 29 H C -1.677 173.758 175.328 0.179 0.000 1.111 29 H CA -2.116 54.046 56.048 0.191 0.000 1.245 29 H CB 1.583 31.497 29.762 0.253 0.000 1.456 29 H HN 0.163 nan 8.280 nan 0.000 0.488 30 P HA -0.218 nan 4.420 nan 0.000 0.212 30 P C 1.555 178.964 177.300 0.182 0.000 1.178 30 P CA 0.714 63.864 63.100 0.083 0.000 0.915 30 P CB 0.374 32.027 31.700 -0.079 0.000 0.788 31 L N -1.893 119.496 121.223 0.276 0.000 2.642 31 L HA -0.067 4.273 4.340 0.000 0.000 0.236 31 L C 1.241 177.721 176.870 -0.649 0.000 1.169 31 L CA 1.447 56.164 54.840 -0.205 0.000 0.851 31 L CB -1.151 40.696 42.059 -0.354 0.000 0.968 31 L HN -0.026 nan 8.230 nan 0.000 0.453 32 Y N -3.070 117.327 120.300 0.162 0.000 2.540 32 Y HA 0.369 4.919 4.550 0.000 0.000 0.257 32 Y C 1.962 177.907 175.900 0.074 0.000 1.090 32 Y CA 0.052 58.187 58.100 0.059 0.000 1.242 32 Y CB -0.113 38.333 38.460 -0.024 0.000 1.325 32 Y HN 0.003 nan 8.280 nan 0.000 0.544 33 G N 1.749 110.668 108.800 0.198 0.000 4.156 33 G HA2 -0.516 3.444 3.960 0.000 0.000 0.222 33 G HA3 -0.516 3.444 3.960 0.000 0.000 0.222 33 G C 0.793 175.768 174.900 0.126 0.000 1.624 33 G CA 1.365 46.544 45.100 0.133 0.000 1.618 33 G HN 0.475 nan 8.290 nan 0.000 0.769 34 K N 1.277 121.748 120.400 0.117 0.000 2.542 34 K HA 0.410 4.730 4.320 0.000 0.000 0.276 34 K C 0.138 176.793 176.600 0.093 0.000 0.963 34 K CA 0.325 56.664 56.287 0.087 0.000 0.975 34 K CB 0.629 33.173 32.500 0.073 0.000 0.901 34 K HN 0.657 nan 8.250 nan 0.000 0.506 35 V N 3.535 123.487 119.914 0.064 0.000 2.850 35 V HA 0.465 4.585 4.120 0.000 0.000 0.315 35 V C 0.864 176.974 176.094 0.028 0.000 1.064 35 V CA -0.309 62.023 62.300 0.055 0.000 0.979 35 V CB 0.769 32.614 31.823 0.037 0.000 1.039 35 V HN 0.990 nan 8.190 nan 0.000 0.452 36 I N -0.682 119.895 120.570 0.011 0.000 2.794 36 I HA 0.620 4.790 4.170 0.000 0.000 0.300 36 I C -0.194 175.896 176.117 -0.044 0.000 0.625 36 I CA -0.570 60.725 61.300 -0.009 0.000 3.000 36 I CB 0.727 38.727 38.000 0.000 0.000 1.552 36 I HN 0.534 nan 8.210 nan 0.000 0.526 37 K N 0.690 121.054 120.400 -0.060 0.000 2.579 37 K HA 0.499 4.819 4.320 0.000 0.000 0.257 37 K C -1.070 175.450 176.600 -0.134 0.000 0.950 37 K CA -0.517 55.701 56.287 -0.115 0.000 0.862 37 K CB 2.261 34.712 32.500 -0.080 0.000 1.317 37 K HN 0.515 nan 8.250 nan 0.000 0.436 38 R N 2.470 122.805 120.500 -0.275 0.000 2.442 38 R HA 0.077 4.417 4.340 0.000 0.000 0.312 38 R C -1.230 174.805 176.300 -0.441 0.000 0.869 38 R CA 0.118 56.069 56.100 -0.249 0.000 1.043 38 R CB 0.245 30.486 30.300 -0.098 0.000 1.433 38 R HN 0.595 nan 8.270 nan 0.000 0.634 39 S N 0.927 116.397 115.700 -0.383 0.000 2.485 39 S HA 0.292 4.762 4.470 0.000 0.000 0.312 39 S C 0.108 174.650 174.600 -0.098 0.000 1.102 39 S CA -0.626 57.402 58.200 -0.288 0.000 1.066 39 S CB 0.707 63.744 63.200 -0.271 0.000 1.102 39 S HN 0.174 nan 8.310 nan 0.000 0.519 40 K N 2.468 122.902 120.400 0.056 0.000 2.440 40 K HA 0.084 4.404 4.320 0.000 0.000 0.270 40 K C 0.345 177.033 176.600 0.146 0.000 0.980 40 K CA -0.047 56.295 56.287 0.093 0.000 0.953 40 K CB 0.484 33.059 32.500 0.125 0.000 0.925 40 K HN 0.567 nan 8.250 nan 0.000 0.497 41 K N 1.591 122.047 120.400 0.093 0.000 2.414 41 K HA 0.009 4.329 4.320 0.000 0.000 0.272 41 K C -0.623 176.085 176.600 0.179 0.000 0.993 41 K CA 0.503 56.866 56.287 0.127 0.000 0.964 41 K CB 0.209 32.781 32.500 0.118 0.000 0.925 41 K HN 0.298 nan 8.250 nan 0.000 0.487 42 Y N 1.205 121.491 120.300 -0.023 0.000 2.549 42 Y HA 0.534 5.084 4.550 0.000 0.000 0.339 42 Y C -0.151 175.735 175.900 -0.023 0.000 1.053 42 Y CA -0.907 57.176 58.100 -0.028 0.000 1.105 42 Y CB 1.433 39.824 38.460 -0.115 0.000 1.258 42 Y HN 0.276 nan 8.280 nan 0.000 0.478 43 L N 1.800 123.100 121.223 0.129 0.000 2.482 43 L HA 0.841 5.181 4.340 0.000 0.000 0.263 43 L C -0.745 176.234 176.870 0.182 0.000 0.957 43 L CA -0.787 54.121 54.840 0.113 0.000 0.836 43 L CB 2.054 44.180 42.059 0.110 0.000 1.324 43 L HN 0.753 nan 8.230 nan 0.000 0.406 44 A N 0.652 123.548 122.820 0.127 0.000 2.486 44 A HA 0.732 5.052 4.320 0.000 0.000 0.277 44 A C -1.528 176.197 177.584 0.235 0.000 1.282 44 A CA -0.410 51.786 52.037 0.264 0.000 0.784 44 A CB 1.385 20.367 19.000 -0.030 0.000 1.350 44 A HN 0.776 nan 8.150 nan 0.000 0.454 45 H N -0.320 118.841 119.070 0.151 0.000 2.505 45 H HA 0.529 5.085 4.556 0.000 0.000 0.355 45 H C -1.200 174.137 175.328 0.015 0.000 1.179 45 H CA -0.046 56.049 56.048 0.078 0.000 1.343 45 H CB 1.167 30.977 29.762 0.079 0.000 1.501 45 H HN 0.422 nan 8.280 nan 0.000 0.569 46 D N 3.805 123.722 120.400 -0.805 0.000 2.493 46 D HA 0.209 4.849 4.640 0.000 0.000 0.235 46 D C -1.898 174.042 176.300 -0.600 0.000 1.117 46 D CA -2.337 51.364 54.000 -0.499 0.000 0.930 46 D CB 0.990 41.659 40.800 -0.219 0.000 1.010 46 D HN 0.398 nan 8.370 nan 0.000 0.514 47 P HA -0.144 nan 4.420 nan 0.000 0.208 47 P C 1.033 178.370 177.300 0.061 0.000 1.189 47 P CA 1.015 64.112 63.100 -0.005 0.000 0.931 47 P CB 0.343 32.089 31.700 0.077 0.000 0.783 48 E N -0.740 119.552 120.200 0.154 0.000 2.427 48 E HA -0.111 4.239 4.350 0.000 0.000 0.196 48 E C -0.375 176.263 176.600 0.063 0.000 1.028 48 E CA 0.135 56.602 56.400 0.111 0.000 0.864 48 E CB -0.165 29.602 29.700 0.111 0.000 0.813 48 E HN 0.056 nan 8.360 nan 0.000 0.514 49 E N -0.003 120.239 120.200 0.071 0.000 2.302 49 E HA -0.230 4.120 4.350 0.000 0.000 0.186 49 E C 0.024 176.635 176.600 0.018 0.000 1.444 49 E CA 0.746 57.166 56.400 0.033 0.000 0.671 49 E CB -0.924 28.784 29.700 0.014 0.000 1.122 49 E HN 0.372 nan 8.360 nan 0.000 0.366 50 K N -0.817 119.597 120.400 0.023 0.000 2.706 50 K HA 0.019 4.339 4.320 0.000 0.000 0.179 50 K C -0.200 176.320 176.600 -0.133 0.000 1.768 50 K CA -0.154 56.074 56.287 -0.099 0.000 1.281 50 K CB 0.338 32.710 32.500 -0.214 0.000 1.819 50 K HN 0.053 nan 8.250 nan 0.000 0.602 51 Y N 3.174 123.454 120.300 -0.033 0.000 2.865 51 Y HA -0.137 4.413 4.550 0.000 0.000 0.338 51 Y C 0.898 176.783 175.900 -0.024 0.000 1.269 51 Y CA 0.942 59.024 58.100 -0.029 0.000 1.585 51 Y CB 0.211 38.650 38.460 -0.035 0.000 1.224 51 Y HN 0.023 nan 8.280 nan 0.000 0.554 52 K N 1.144 121.581 120.400 0.062 0.000 1.797 52 K HA 0.387 4.707 4.320 0.000 0.000 0.307 52 K C -1.218 175.401 176.600 0.032 0.000 0.922 52 K CA -1.239 55.072 56.287 0.039 0.000 0.513 52 K CB 0.260 32.763 32.500 0.004 0.000 3.368 52 K HN 0.246 nan 8.250 nan 0.000 1.198 53 L N 2.155 123.384 121.223 0.011 0.000 2.525 53 L HA 0.198 4.538 4.340 0.000 0.000 0.278 53 L C 0.155 177.029 176.870 0.007 0.000 1.218 53 L CA 1.611 56.455 54.840 0.008 0.000 0.878 53 L CB -0.294 41.764 42.059 -0.001 0.000 1.127 53 L HN 0.659 nan 8.230 nan 0.000 0.492 54 G N 4.095 112.901 108.800 0.010 0.000 2.392 54 G HA2 -0.198 3.762 3.960 0.000 0.000 0.256 54 G HA3 -0.198 3.762 3.960 0.000 0.000 0.256 54 G C -0.453 174.459 174.900 0.019 0.000 0.920 54 G CA 0.221 45.327 45.100 0.008 0.000 1.316 54 G HN 0.813 nan 8.290 nan 0.000 0.416 55 D N 0.586 121.006 120.400 0.033 0.000 2.445 55 D HA 0.204 4.845 4.640 0.000 0.000 0.236 55 D C -0.030 176.294 176.300 0.039 0.000 1.315 55 D CA -0.333 53.705 54.000 0.063 0.000 0.924 55 D CB 1.476 42.360 40.800 0.140 0.000 1.447 55 D HN 0.214 nan 8.370 nan 0.000 0.532 56 V N 2.344 122.267 119.914 0.016 0.000 2.258 56 V HA 0.204 4.324 4.120 0.000 0.000 0.258 56 V C 0.739 176.826 176.094 -0.012 0.000 1.121 56 V CA -0.512 61.779 62.300 -0.015 0.000 0.942 56 V CB 0.540 32.348 31.823 -0.024 0.000 1.170 56 V HN 0.307 nan 8.190 nan 0.000 0.487 57 V N 1.218 121.119 119.914 -0.022 0.000 2.881 57 V HA 0.664 4.784 4.120 0.000 0.000 0.316 57 V C -0.138 175.908 176.094 -0.079 0.000 1.070 57 V CA -1.005 61.280 62.300 -0.026 0.000 0.976 57 V CB 2.053 33.873 31.823 -0.005 0.000 1.038 57 V HN 0.659 nan 8.190 nan 0.000 0.446 58 E N 2.684 122.847 120.200 -0.063 0.000 2.227 58 E HA 0.512 4.862 4.350 0.000 0.000 0.282 58 E C -0.775 175.775 176.600 -0.082 0.000 1.015 58 E CA -0.620 55.735 56.400 -0.074 0.000 0.823 58 E CB 1.665 31.340 29.700 -0.041 0.000 1.081 58 E HN 0.546 nan 8.360 nan 0.000 0.396 59 I N 1.726 122.236 120.570 -0.101 0.000 3.861 59 I HA 0.512 4.682 4.170 0.000 0.000 0.262 59 I C 0.075 176.211 176.117 0.032 0.000 1.269 59 I CA -0.987 60.273 61.300 -0.067 0.000 1.140 59 I CB 0.665 38.564 38.000 -0.169 0.000 1.424 59 I HN 0.463 nan 8.210 nan 0.000 0.527 60 I N 0.763 121.429 120.570 0.161 0.000 2.771 60 I HA 0.150 4.320 4.170 0.000 0.000 0.291 60 I C -0.318 175.995 176.117 0.326 0.000 1.527 60 I CA -0.291 61.133 61.300 0.206 0.000 1.024 60 I CB 2.063 40.127 38.000 0.107 0.000 1.388 60 I HN 0.728 nan 8.210 nan 0.000 0.447 61 E N 3.443 123.794 120.200 0.252 0.000 2.438 61 E HA 0.319 4.669 4.350 0.000 0.000 0.261 61 E C -0.413 176.187 176.600 0.000 0.000 1.103 61 E CA 0.450 56.889 56.400 0.065 0.000 0.959 61 E CB 0.759 30.472 29.700 0.021 0.000 0.958 61 E HN 0.684 nan 8.360 nan 0.000 0.447 62 S N 2.901 118.538 115.700 -0.105 0.000 2.929 62 S HA 0.398 4.868 4.470 0.000 0.000 0.311 62 S C -0.900 173.638 174.600 -0.103 0.000 1.213 62 S CA -1.135 57.022 58.200 -0.073 0.000 0.908 62 S CB 0.971 64.141 63.200 -0.051 0.000 1.287 62 S HN 0.545 nan 8.310 nan 0.000 0.594 63 R N 1.372 121.821 120.500 -0.086 0.000 2.349 63 R HA 0.449 4.789 4.340 0.000 0.000 0.299 63 R C -2.895 173.341 176.300 -0.108 0.000 1.027 63 R CA -1.746 54.303 56.100 -0.085 0.000 0.958 63 R CB 0.067 30.330 30.300 -0.062 0.000 1.047 63 R HN 0.432 nan 8.270 nan 0.000 0.468 64 P HA -0.085 nan 4.420 nan 0.000 0.257 64 P C 0.095 177.333 177.300 -0.104 0.000 1.162 64 P CA 0.451 63.488 63.100 -0.106 0.000 0.762 64 P CB 0.247 31.898 31.700 -0.081 0.000 0.753 65 I N 1.698 122.193 120.570 -0.124 0.000 2.867 65 I HA -0.093 4.077 4.170 0.000 0.000 0.265 65 I C 1.496 177.560 176.117 -0.087 0.000 1.162 65 I CA 1.402 62.617 61.300 -0.142 0.000 1.471 65 I CB -0.162 37.696 38.000 -0.237 0.000 1.123 65 I HN 0.440 nan 8.210 nan 0.000 0.440 66 S N -1.770 113.891 115.700 -0.065 0.000 5.515 66 S HA 0.400 4.870 4.470 0.000 0.000 0.145 66 S C -0.409 174.170 174.600 -0.035 0.000 1.350 66 S CA -0.803 57.375 58.200 -0.037 0.000 1.034 66 S CB 1.266 64.457 63.200 -0.016 0.000 2.011 66 S HN -0.047 nan 8.310 nan 0.000 0.655 67 K N 0.554 120.941 120.400 -0.022 0.000 2.523 67 K HA 0.644 4.964 4.320 0.000 0.000 0.257 67 K C -1.140 175.453 176.600 -0.011 0.000 0.932 67 K CA -0.710 55.564 56.287 -0.022 0.000 0.812 67 K CB 2.088 34.580 32.500 -0.013 0.000 1.326 67 K HN 0.591 nan 8.250 nan 0.000 0.433 68 R N 1.678 122.166 120.500 -0.019 0.000 3.422 68 R HA -0.219 4.121 4.340 0.000 0.000 0.267 68 R C -1.349 174.967 176.300 0.026 0.000 1.074 68 R CA 1.098 57.197 56.100 -0.000 0.000 0.718 68 R CB -0.834 29.475 30.300 0.015 0.000 1.157 68 R HN 0.578 nan 8.270 nan 0.000 0.440 69 K N 0.176 120.570 120.400 -0.011 0.000 2.604 69 K HA 0.278 4.598 4.320 0.000 0.000 0.313 69 K C -1.582 174.956 176.600 -0.104 0.000 1.206 69 K CA -0.601 55.700 56.287 0.023 0.000 1.059 69 K CB 0.697 33.237 32.500 0.067 0.000 1.363 69 K HN 0.226 nan 8.250 nan 0.000 0.494 70 R N 3.409 123.734 120.500 -0.292 0.000 2.627 70 R HA 0.413 4.753 4.340 0.000 0.000 0.251 70 R C -1.457 174.397 176.300 -0.744 0.000 1.524 70 R CA -0.259 55.566 56.100 -0.457 0.000 1.606 70 R CB 0.290 30.303 30.300 -0.478 0.000 1.396 70 R HN 0.281 nan 8.270 nan 0.000 0.724 71 F N -0.715 119.252 119.950 0.029 0.000 2.692 71 F HA 0.615 5.142 4.527 0.000 0.000 0.320 71 F C -0.084 175.751 175.800 0.057 0.000 1.123 71 F CA -0.995 57.031 58.000 0.043 0.000 0.961 71 F CB 1.810 40.843 39.000 0.055 0.000 1.383 71 F HN -0.199 nan 8.300 nan 0.000 0.483 72 R N 0.867 121.532 120.500 0.275 0.000 2.531 72 R HA 0.538 4.878 4.340 0.000 0.000 0.293 72 R C -1.952 174.393 176.300 0.075 0.000 1.124 72 R CA -0.648 55.548 56.100 0.161 0.000 0.945 72 R CB 2.095 32.462 30.300 0.113 0.000 1.195 72 R HN 0.347 nan 8.270 nan 0.000 0.433 73 V N 5.852 125.757 119.914 -0.014 0.000 2.470 73 V HA 0.182 4.302 4.120 0.000 0.000 0.276 73 V C 0.852 176.922 176.094 -0.040 0.000 1.040 73 V CA 0.300 62.517 62.300 -0.138 0.000 1.008 73 V CB 0.528 32.062 31.823 -0.482 0.000 0.990 73 V HN 0.703 nan 8.190 nan 0.000 0.477 74 L N 3.343 124.561 121.223 -0.009 0.000 3.794 74 L HA 0.450 4.790 4.340 0.000 0.000 0.185 74 L C 0.978 177.874 176.870 0.044 0.000 1.179 74 L CA -0.826 54.035 54.840 0.035 0.000 0.903 74 L CB -0.333 41.747 42.059 0.034 0.000 1.582 74 L HN 0.296 nan 8.230 nan 0.000 0.677 75 R N 1.546 122.062 120.500 0.027 0.000 2.740 75 R HA 0.237 4.577 4.340 0.000 0.000 0.263 75 R C -0.754 175.570 176.300 0.040 0.000 0.997 75 R CA 0.355 56.472 56.100 0.028 0.000 1.108 75 R CB 0.295 30.603 30.300 0.013 0.000 0.969 75 R HN 0.247 nan 8.270 nan 0.000 0.431 76 L N 2.505 123.753 121.223 0.042 0.000 2.482 76 L HA 0.300 4.640 4.340 0.000 0.000 0.269 76 L C -0.628 176.260 176.870 0.030 0.000 0.967 76 L CA -0.526 54.346 54.840 0.054 0.000 0.851 76 L CB 1.750 43.854 42.059 0.075 0.000 1.242 76 L HN 0.467 nan 8.230 nan 0.000 0.404 77 V N 2.597 122.523 119.914 0.021 0.000 4.822 77 V HA 0.146 4.266 4.120 0.000 0.000 0.163 77 V C 0.444 176.542 176.094 0.008 0.000 0.972 77 V CA 0.269 62.575 62.300 0.009 0.000 1.430 77 V CB 0.215 32.038 31.823 0.000 0.000 2.168 77 V HN 0.811 nan 8.190 nan 0.000 0.434 78 E N 1.829 122.030 120.200 0.002 0.000 2.467 78 E HA 0.228 4.578 4.350 0.000 0.000 0.321 78 E C 0.075 176.679 176.600 0.007 0.000 1.388 78 E CA 0.124 56.524 56.400 -0.000 0.000 1.508 78 E CB 0.298 29.993 29.700 -0.008 0.000 1.250 78 E HN 0.288 nan 8.360 nan 0.000 0.500 79 S N 0.306 116.014 115.700 0.014 0.000 2.730 79 S HA 0.539 5.009 4.470 0.000 0.000 0.284 79 S C 1.312 175.916 174.600 0.006 0.000 1.153 79 S CA 0.210 58.424 58.200 0.024 0.000 0.995 79 S CB 0.969 64.195 63.200 0.043 0.000 1.058 79 S HN 0.694 nan 8.310 nan 0.000 0.552 80 G N 1.866 110.666 108.800 -0.000 0.000 2.249 80 G HA2 -0.335 3.625 3.960 0.000 0.000 0.269 80 G HA3 -0.335 3.625 3.960 0.000 0.000 0.269 80 G C 0.177 175.070 174.900 -0.012 0.000 0.979 80 G CA 1.005 46.095 45.100 -0.016 0.000 0.644 80 G HN 1.003 nan 8.290 nan 0.000 0.546 81 R N 0.232 120.728 120.500 -0.005 0.000 2.474 81 R HA 0.332 4.672 4.340 0.000 0.000 0.339 81 R C 1.144 177.441 176.300 -0.005 0.000 1.033 81 R CA -0.239 55.857 56.100 -0.006 0.000 0.997 81 R CB 0.115 30.412 30.300 -0.005 0.000 0.963 81 R HN 0.147 nan 8.270 nan 0.000 0.438 82 M N 2.720 122.316 119.600 -0.007 0.000 2.788 82 M HA -0.062 4.418 4.480 0.000 0.000 0.224 82 M C -0.081 176.216 176.300 -0.005 0.000 1.078 82 M CA 0.931 56.227 55.300 -0.007 0.000 1.046 82 M CB -0.832 31.762 32.600 -0.009 0.000 1.690 82 M HN 0.659 nan 8.290 nan 0.000 0.532 83 D N -0.188 120.209 120.400 -0.004 0.000 2.861 83 D HA 0.269 4.909 4.640 0.000 0.000 0.357 83 D C -0.344 175.954 176.300 -0.004 0.000 1.250 83 D CA -0.120 53.878 54.000 -0.004 0.000 0.802 83 D CB 0.354 41.152 40.800 -0.005 0.000 1.141 83 D HN 0.269 nan 8.370 nan 0.000 0.489 84 L N 0.882 122.104 121.223 -0.002 0.000 2.348 84 L HA 0.116 4.456 4.340 0.000 0.000 0.263 84 L C -1.016 175.854 176.870 0.001 0.000 1.434 84 L CA -0.194 54.644 54.840 -0.003 0.000 0.801 84 L CB 0.973 43.028 42.059 -0.006 0.000 0.954 84 L HN -0.009 nan 8.230 nan 0.000 0.521 85 V N -1.323 118.594 119.914 0.005 0.000 4.397 85 V HA 0.192 4.312 4.120 0.000 0.000 0.158 85 V C 0.429 176.534 176.094 0.018 0.000 1.309 85 V CA -0.265 62.041 62.300 0.010 0.000 1.184 85 V CB 0.474 32.302 31.823 0.009 0.000 1.330 85 V HN 0.294 nan 8.190 nan 0.000 0.607 86 E N 2.405 122.613 120.200 0.013 0.000 2.491 86 E HA 0.099 4.449 4.350 0.000 0.000 0.250 86 E C 0.184 176.800 176.600 0.027 0.000 1.061 86 E CA 0.749 57.159 56.400 0.016 0.000 0.942 86 E CB 0.436 30.139 29.700 0.005 0.000 0.957 86 E HN 0.433 nan 8.360 nan 0.000 0.480 87 K N 2.792 123.224 120.400 0.053 0.000 2.430 87 K HA -0.022 4.298 4.320 0.000 0.000 0.158 87 K C -0.524 176.181 176.600 0.175 0.000 1.655 87 K CA -0.034 56.298 56.287 0.075 0.000 1.051 87 K CB 0.362 32.890 32.500 0.047 0.000 1.547 87 K HN 0.410 nan 8.250 nan 0.000 0.505 88 Y N -0.398 119.879 120.300 -0.038 0.000 3.101 88 Y HA 0.245 4.795 4.550 0.000 0.000 0.311 88 Y C -0.053 175.797 175.900 -0.083 0.000 0.967 88 Y CA -0.313 57.754 58.100 -0.055 0.000 1.233 88 Y CB 0.414 38.845 38.460 -0.049 0.000 1.406 88 Y HN 0.072 nan 8.280 nan 0.000 0.577 89 L N -0.444 120.728 121.223 -0.085 0.000 2.575 89 L HA 0.230 4.570 4.340 0.000 0.000 0.228 89 L C 1.534 178.320 176.870 -0.140 0.000 1.075 89 L CA 0.617 55.374 54.840 -0.137 0.000 0.867 89 L CB 0.047 42.073 42.059 -0.055 0.000 1.097 89 L HN 0.170 nan 8.230 nan 0.000 0.485 90 I N 0.259 120.769 120.570 -0.100 0.000 2.248 90 I HA -0.254 3.916 4.170 0.000 0.000 0.248 90 I C 0.771 176.827 176.117 -0.103 0.000 1.107 90 I CA 1.097 62.351 61.300 -0.077 0.000 1.373 90 I CB -0.369 37.603 38.000 -0.045 0.000 1.055 90 I HN 0.161 nan 8.210 nan 0.000 0.418 91 R N 0.841 121.240 120.500 -0.167 0.000 2.198 91 R HA 0.302 4.642 4.340 0.000 0.000 0.339 91 R C 0.570 176.718 176.300 -0.254 0.000 1.020 91 R CA -0.220 55.776 56.100 -0.173 0.000 0.864 91 R CB 1.630 31.826 30.300 -0.173 0.000 1.105 91 R HN 0.091 nan 8.270 nan 0.000 0.463 92 R N 1.244 121.655 120.500 -0.150 0.000 2.306 92 R HA 0.024 4.364 4.340 0.000 0.000 0.183 92 R C 0.768 177.036 176.300 -0.053 0.000 0.937 92 R CA 0.697 56.710 56.100 -0.144 0.000 1.118 92 R CB 0.504 30.743 30.300 -0.101 0.000 1.224 92 R HN 0.469 nan 8.270 nan 0.000 0.597 93 Q N 0.535 120.326 119.800 -0.014 0.000 2.375 93 Q HA 0.218 4.558 4.340 0.000 0.000 0.316 93 Q C -0.327 175.700 176.000 0.045 0.000 0.927 93 Q CA -0.068 55.748 55.803 0.021 0.000 1.029 93 Q CB 0.217 28.959 28.738 0.008 0.000 1.202 93 Q HN 0.166 nan 8.270 nan 0.000 0.431 94 N N -0.562 118.188 118.700 0.083 0.000 2.194 94 N HA 0.015 4.755 4.740 0.000 0.000 0.231 94 N C -0.486 175.117 175.510 0.155 0.000 1.247 94 N CA 0.095 53.197 53.050 0.087 0.000 0.884 94 N CB 0.518 39.049 38.487 0.073 0.000 1.146 94 N HN 0.303 nan 8.380 nan 0.000 0.516 95 Y N 0.949 121.228 120.300 -0.036 0.000 2.507 95 Y HA 0.357 4.907 4.550 0.000 0.000 0.254 95 Y C 0.877 176.767 175.900 -0.017 0.000 1.171 95 Y CA 0.472 58.554 58.100 -0.030 0.000 1.238 95 Y CB 0.741 39.173 38.460 -0.046 0.000 1.148 95 Y HN 0.081 nan 8.280 nan 0.000 0.525 96 Q N -0.550 119.306 119.800 0.092 0.000 2.141 96 Q HA 0.232 4.572 4.340 0.000 0.000 0.248 96 Q C 0.281 176.291 176.000 0.017 0.000 0.834 96 Q CA -0.114 55.716 55.803 0.045 0.000 1.096 96 Q CB 0.824 29.591 28.738 0.048 0.000 1.189 96 Q HN 0.330 nan 8.270 nan 0.000 0.471 97 S N -0.815 114.886 115.700 0.002 0.000 3.516 97 S HA 0.507 4.977 4.470 0.000 0.000 0.288 97 S C -0.044 174.541 174.600 -0.025 0.000 1.051 97 S CA -0.616 57.580 58.200 -0.006 0.000 1.109 97 S CB -0.108 63.093 63.200 0.002 0.000 1.338 97 S HN 0.520 nan 8.310 nan 0.000 0.743 98 L N -0.154 121.056 121.223 -0.022 0.000 3.844 98 L HA -0.137 4.203 4.340 0.000 0.000 0.580 98 L C 0.198 177.050 176.870 -0.030 0.000 1.156 98 L CA 0.494 55.317 54.840 -0.028 0.000 0.848 98 L CB -2.806 39.228 42.059 -0.042 0.000 1.283 98 L HN 1.214 nan 8.230 nan 0.000 0.803 99 S N -1.361 114.327 115.700 -0.020 0.000 1.913 99 S HA 0.171 4.641 4.470 0.000 0.000 0.231 99 S C 0.895 175.488 174.600 -0.012 0.000 0.854 99 S CA -0.034 58.156 58.200 -0.018 0.000 1.513 99 S CB 0.099 63.288 63.200 -0.019 0.000 1.020 99 S HN 0.636 nan 8.310 nan 0.000 0.455 100 K N -0.392 120.002 120.400 -0.009 0.000 2.601 100 K HA 0.395 4.715 4.320 0.000 0.000 0.214 100 K C 0.457 177.054 176.600 -0.005 0.000 1.628 100 K CA -0.357 55.926 56.287 -0.006 0.000 1.036 100 K CB 1.055 33.552 32.500 -0.005 0.000 1.352 100 K HN 0.047 nan 8.250 nan 0.000 0.607 101 R N -0.331 120.166 120.500 -0.006 0.000 3.467 101 R HA 0.575 4.915 4.340 0.000 0.000 0.202 101 R C -0.400 175.897 176.300 -0.005 0.000 1.167 101 R CA -0.337 55.760 56.100 -0.004 0.000 0.808 101 R CB 0.736 31.035 30.300 -0.002 0.000 1.357 101 R HN 0.142 nan 8.270 nan 0.000 0.429 102 G N -1.127 107.671 108.800 -0.003 0.000 2.506 102 G HA2 0.509 4.469 3.960 0.000 0.000 0.292 102 G HA3 0.509 4.469 3.960 0.000 0.000 0.292 102 G C -1.471 173.430 174.900 0.001 0.000 1.425 102 G CA 0.023 45.121 45.100 -0.003 0.000 0.788 102 G HN 0.646 nan 8.290 nan 0.000 0.490 103 G N -0.932 107.870 108.800 0.003 0.000 2.694 103 G HA2 0.554 4.514 3.960 0.000 0.000 0.290 103 G HA3 0.554 4.514 3.960 0.000 0.000 0.290 103 G C 0.257 175.162 174.900 0.008 0.000 1.386 103 G CA -0.397 44.708 45.100 0.007 0.000 0.872 103 G HN 0.530 nan 8.290 nan 0.000 0.475 104 K N -0.293 120.112 120.400 0.008 0.000 2.073 104 K HA 0.130 4.450 4.320 0.000 0.000 0.229 104 K C 0.999 177.605 176.600 0.010 0.000 0.937 104 K CA 1.653 57.945 56.287 0.007 0.000 1.071 104 K CB -0.579 31.924 32.500 0.006 0.000 0.679 104 K HN 0.959 nan 8.250 nan 0.000 0.575 105 A N 0.000 122.827 122.820 0.012 0.000 2.254 105 A HA 0.000 4.320 4.320 0.000 0.000 0.244 105 A CA 0.000 52.047 52.037 0.017 0.000 0.836 105 A CB 0.000 19.008 19.000 0.013 0.000 0.831 105 A HN 0.000 nan 8.150 nan 0.000 0.486