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 2iqi_1_B DATA FIRST_RESID 33 DATA SEQUENCE TIYAPTVRVT PNPAWPQVSW QLLVAKPSAA RIIDSPRINV RPTPGELQVY DATA SEQUENCE HGAGWAQPAT DMLEDSVVRA FEDSGKIAAV ARXXXXXXSD YKLAIDVRRF DATA SEQUENCE ESDYAGQSLP AATIELNAKL LHSSDQRVVA SRTFTVARPS SSTDTAAVAA DATA SEQUENCE AFEQALTQVT TELVGWTLIT GQQDSQT 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 33 T HA 0.000 nan 4.350 nan 0.000 0.228 33 T C 0.000 174.508 174.700 -0.321 0.000 1.109 33 T CA 0.000 61.966 62.100 -0.223 0.000 1.349 33 T CB 0.000 68.714 68.868 -0.256 0.000 0.612 34 I N 3.457 123.808 120.570 -0.366 0.000 2.355 34 I HA 0.382 4.552 4.170 0.000 0.000 0.288 34 I C -0.705 175.196 176.117 -0.361 0.000 0.999 34 I CA -1.041 60.097 61.300 -0.268 0.000 1.163 34 I CB 0.690 38.627 38.000 -0.105 0.000 1.316 34 I HN 0.646 nan 8.210 nan 0.000 0.454 35 Y N 4.209 124.530 120.300 0.035 0.000 2.313 35 Y HA 0.549 5.099 4.550 0.000 0.000 0.332 35 Y C 0.706 176.770 175.900 0.274 0.000 1.071 35 Y CA -0.701 57.481 58.100 0.137 0.000 1.169 35 Y CB 1.476 39.995 38.460 0.099 0.000 1.192 35 Y HN 0.635 nan 8.280 nan 0.000 0.487 36 A N 5.687 128.707 122.820 0.333 0.000 2.893 36 A HA 0.572 4.892 4.320 0.000 0.000 0.333 36 A C -2.627 175.073 177.584 0.195 0.000 1.152 36 A CA -1.579 50.593 52.037 0.224 0.000 0.782 36 A CB -0.297 18.776 19.000 0.120 0.000 1.108 36 A HN 0.523 nan 8.150 nan 0.000 0.469 37 P HA 0.323 nan 4.420 nan 0.000 0.269 37 P C -0.115 177.229 177.300 0.073 0.000 1.217 37 P CA 0.386 63.566 63.100 0.134 0.000 0.783 37 P CB 0.654 32.401 31.700 0.078 0.000 0.898 38 T N 1.061 115.652 114.554 0.061 0.000 2.906 38 T HA 0.354 4.704 4.350 0.000 0.000 0.302 38 T C -0.837 173.879 174.700 0.027 0.000 1.002 38 T CA -0.369 61.754 62.100 0.039 0.000 0.988 38 T CB 0.502 69.395 68.868 0.042 0.000 0.972 38 T HN -0.009 nan 8.240 nan 0.000 0.447 39 V N 5.787 125.709 119.914 0.014 0.000 2.347 39 V HA 0.541 4.661 4.120 0.000 0.000 0.280 39 V C 0.087 176.184 176.094 0.005 0.000 1.021 39 V CA -0.762 61.542 62.300 0.006 0.000 0.847 39 V CB 1.115 32.935 31.823 -0.006 0.000 0.990 39 V HN 0.666 nan 8.190 nan 0.000 0.444 40 R N 3.791 124.295 120.500 0.007 0.000 2.451 40 R HA 0.590 4.930 4.340 0.000 0.000 0.307 40 R C -1.367 174.939 176.300 0.009 0.000 0.965 40 R CA -0.688 55.417 56.100 0.008 0.000 0.865 40 R CB 2.336 32.641 30.300 0.009 0.000 1.174 40 R HN 0.478 nan 8.270 nan 0.000 0.455 41 V N 3.176 123.100 119.914 0.017 0.000 2.406 41 V HA 0.148 4.268 4.120 0.000 0.000 0.272 41 V C 0.457 176.568 176.094 0.028 0.000 1.043 41 V CA -0.409 61.913 62.300 0.036 0.000 0.915 41 V CB 1.454 33.321 31.823 0.073 0.000 0.988 41 V HN 0.722 nan 8.190 nan 0.000 0.466 42 T N 7.711 122.258 114.554 -0.011 0.000 2.870 42 T HA 0.270 4.620 4.350 0.000 0.000 0.300 42 T C -2.227 172.393 174.700 -0.134 0.000 0.989 42 T CA -0.774 61.291 62.100 -0.057 0.000 1.139 42 T CB 0.613 69.432 68.868 -0.081 0.000 0.920 42 T HN 0.486 nan 8.240 nan 0.000 0.537 43 P HA 0.145 nan 4.420 nan 0.000 0.271 43 P C -0.131 176.794 177.300 -0.625 0.000 1.216 43 P CA -0.547 62.375 63.100 -0.296 0.000 0.776 43 P CB 0.416 32.074 31.700 -0.071 0.000 0.881 44 N N 3.629 121.487 118.700 -1.405 0.000 2.430 44 N HA 0.109 4.849 4.740 0.000 0.000 0.265 44 N C -1.628 173.491 175.510 -0.650 0.000 1.100 44 N CA -2.088 50.270 53.050 -1.153 0.000 0.961 44 N CB 0.403 37.818 38.487 -1.786 0.000 1.075 44 N HN 0.125 nan 8.380 nan 0.000 0.478 45 P HA -0.152 nan 4.420 nan 0.000 0.216 45 P C 0.716 177.964 177.300 -0.087 0.000 1.157 45 P CA 1.659 64.666 63.100 -0.155 0.000 0.880 45 P CB 0.085 31.718 31.700 -0.112 0.000 0.791 46 A N -2.185 120.574 122.820 -0.102 0.000 2.125 46 A HA -0.139 4.181 4.320 0.000 0.000 0.219 46 A C 0.569 178.256 177.584 0.171 0.000 1.156 46 A CA 0.540 52.589 52.037 0.020 0.000 0.671 46 A CB -1.230 17.786 19.000 0.027 0.000 0.794 46 A HN 0.171 nan 8.150 nan 0.000 0.459 47 W N 0.953 122.271 121.300 0.030 0.000 2.210 47 W HA 0.295 4.955 4.660 -0.000 0.000 0.330 47 W C -2.314 174.222 176.519 0.028 0.000 1.334 47 W CA -2.564 54.805 57.345 0.039 0.000 1.227 47 W CB -0.390 29.096 29.460 0.044 0.000 1.178 47 W HN 0.125 nan 8.180 nan 0.000 0.560 48 P HA -0.039 nan 4.420 nan 0.000 0.271 48 P C -0.458 176.896 177.300 0.089 0.000 1.220 48 P CA -0.169 63.013 63.100 0.137 0.000 0.768 48 P CB 0.815 32.585 31.700 0.117 0.000 0.848 49 Q N 3.256 123.088 119.800 0.054 0.000 2.286 49 Q HA 0.313 4.653 4.340 0.000 0.000 0.267 49 Q C -0.526 175.434 176.000 -0.067 0.000 1.028 49 Q CA -0.069 55.731 55.803 -0.005 0.000 0.901 49 Q CB 0.026 28.768 28.738 0.006 0.000 1.183 49 Q HN 0.388 nan 8.270 nan 0.000 0.392 50 V N 1.319 121.112 119.914 -0.201 0.000 2.960 50 V HA 0.768 4.888 4.120 0.000 0.000 0.315 50 V C 0.160 176.009 176.094 -0.409 0.000 1.087 50 V CA 0.097 62.174 62.300 -0.372 0.000 0.982 50 V CB 1.935 33.252 31.823 -0.843 0.000 1.039 50 V HN 0.889 nan 8.190 nan 0.000 0.437 51 S N 1.582 117.091 115.700 -0.320 0.000 2.526 51 S HA 0.192 4.662 4.470 0.000 0.000 0.220 51 S C 0.613 175.164 174.600 -0.082 0.000 1.017 51 S CA -0.401 57.706 58.200 -0.155 0.000 0.930 51 S CB -0.083 63.102 63.200 -0.025 0.000 0.856 51 S HN 1.018 nan 8.310 nan 0.000 0.497 52 W N 1.727 123.047 121.300 0.033 0.000 1.975 52 W HA 0.518 5.178 4.660 0.000 0.000 0.359 52 W C -0.298 176.226 176.519 0.009 0.000 1.363 52 W CA -0.554 56.815 57.345 0.039 0.000 1.376 52 W CB -0.188 29.350 29.460 0.131 0.000 1.231 52 W HN 0.142 nan 8.180 nan 0.000 0.641 53 Q N 1.028 121.026 119.800 0.331 0.000 2.316 53 Q HA 0.464 4.804 4.340 0.000 0.000 0.264 53 Q C -1.307 174.843 176.000 0.250 0.000 0.987 53 Q CA -1.150 54.749 55.803 0.159 0.000 0.852 53 Q CB 2.484 31.264 28.738 0.070 0.000 1.287 53 Q HN 0.334 nan 8.270 nan 0.000 0.448 54 L N 3.727 125.023 121.223 0.122 0.000 2.313 54 L HA 0.427 4.767 4.340 0.000 0.000 0.283 54 L C -1.538 175.334 176.870 0.005 0.000 1.013 54 L CA -0.774 54.127 54.840 0.101 0.000 0.816 54 L CB 1.304 43.339 42.059 -0.040 0.000 1.236 54 L HN 0.524 nan 8.230 nan 0.000 0.419 55 L N 6.526 127.768 121.223 0.032 0.000 2.265 55 L HA 0.494 4.834 4.340 0.000 0.000 0.288 55 L C -0.867 176.023 176.870 0.032 0.000 1.058 55 L CA 0.020 54.873 54.840 0.020 0.000 0.809 55 L CB 1.287 43.358 42.059 0.020 0.000 1.179 55 L HN 0.421 nan 8.230 nan 0.000 0.429 56 V N 6.557 126.495 119.914 0.041 0.000 2.348 56 V HA 0.584 4.704 4.120 0.000 0.000 0.270 56 V C 0.882 177.013 176.094 0.062 0.000 1.037 56 V CA -0.320 62.027 62.300 0.079 0.000 0.872 56 V CB 0.483 32.383 31.823 0.128 0.000 1.002 56 V HN 1.026 nan 8.190 nan 0.000 0.464 57 A N 5.603 128.460 122.820 0.061 0.000 2.406 57 A HA 0.320 4.640 4.320 0.000 0.000 0.243 57 A C 0.514 178.120 177.584 0.037 0.000 1.082 57 A CA -0.307 51.757 52.037 0.045 0.000 0.786 57 A CB 0.167 19.195 19.000 0.046 0.000 1.029 57 A HN 0.773 nan 8.150 nan 0.000 0.495 58 K N 1.624 122.038 120.400 0.024 0.000 2.402 58 K HA 0.207 4.527 4.320 0.000 0.000 0.285 58 K C -2.369 174.238 176.600 0.012 0.000 1.054 58 K CA -0.990 55.304 56.287 0.012 0.000 1.001 58 K CB 0.090 32.593 32.500 0.005 0.000 0.946 58 K HN 0.427 nan 8.250 nan 0.000 0.473 59 P HA 0.004 nan 4.420 nan 0.000 0.272 59 P C -0.660 176.639 177.300 -0.002 0.000 1.223 59 P CA -0.328 62.776 63.100 0.007 0.000 0.784 59 P CB 0.933 32.630 31.700 -0.005 0.000 0.923 60 S N 0.606 116.311 115.700 0.008 0.000 2.681 60 S HA 0.930 5.400 4.470 0.000 0.000 0.299 60 S C -0.666 173.938 174.600 0.007 0.000 1.113 60 S CA -0.660 57.544 58.200 0.007 0.000 1.013 60 S CB 1.562 64.771 63.200 0.015 0.000 1.076 60 S HN 0.713 nan 8.310 nan 0.000 0.534 61 A N 0.099 122.923 122.820 0.006 0.000 2.586 61 A HA 0.707 5.027 4.320 0.000 0.000 0.298 61 A C -0.276 177.315 177.584 0.012 0.000 1.013 61 A CA -0.520 51.523 52.037 0.011 0.000 0.707 61 A CB -0.075 18.922 19.000 -0.006 0.000 1.276 61 A HN 2.008 nan 8.150 nan 0.000 0.414 62 A N 0.930 123.762 122.820 0.021 0.000 2.555 62 A HA 0.389 4.709 4.320 0.000 0.000 0.233 62 A C 1.195 178.787 177.584 0.014 0.000 1.060 62 A CA 0.722 52.771 52.037 0.020 0.000 0.759 62 A CB -0.132 18.885 19.000 0.028 0.000 0.995 62 A HN 0.963 nan 8.150 nan 0.000 0.506 63 R N 0.977 121.484 120.500 0.011 0.000 2.170 63 R HA -0.173 4.167 4.340 0.000 0.000 0.242 63 R C 1.657 177.964 176.300 0.011 0.000 1.145 63 R CA 1.774 57.878 56.100 0.007 0.000 0.984 63 R CB -0.397 29.907 30.300 0.007 0.000 0.869 63 R HN 0.827 nan 8.270 nan 0.000 0.455 64 I N 0.030 120.612 120.570 0.021 0.000 2.617 64 I HA -0.184 3.986 4.170 0.000 0.000 0.256 64 I C 1.687 177.829 176.117 0.043 0.000 1.167 64 I CA 1.048 62.366 61.300 0.030 0.000 1.469 64 I CB 0.237 38.257 38.000 0.034 0.000 1.098 64 I HN 0.148 nan 8.210 nan 0.000 0.436 65 I N -0.282 120.310 120.570 0.037 0.000 2.494 65 I HA -0.105 4.065 4.170 0.000 0.000 0.250 65 I C 0.772 176.861 176.117 -0.047 0.000 1.112 65 I CA 0.500 61.818 61.300 0.029 0.000 1.438 65 I CB -0.152 37.872 38.000 0.040 0.000 1.111 65 I HN 0.075 nan 8.210 nan 0.000 0.431 66 D N 1.863 122.238 120.400 -0.041 0.000 2.801 66 D HA 0.080 4.720 4.640 0.000 0.000 0.232 66 D C -0.241 176.039 176.300 -0.034 0.000 1.128 66 D CA 0.285 54.247 54.000 -0.063 0.000 1.003 66 D CB 0.019 40.793 40.800 -0.043 0.000 1.110 66 D HN 0.053 nan 8.370 nan 0.000 0.477 67 S N 0.837 116.525 115.700 -0.019 0.000 2.570 67 S HA 0.504 4.974 4.470 0.000 0.000 0.270 67 S C -2.456 172.187 174.600 0.071 0.000 1.149 67 S CA -1.129 57.082 58.200 0.018 0.000 0.837 67 S CB 1.974 65.188 63.200 0.024 0.000 1.124 67 S HN -0.021 nan 8.310 nan 0.000 0.465 68 P HA 0.108 nan 4.420 nan 0.000 0.245 68 P C -0.138 177.208 177.300 0.077 0.000 1.212 68 P CA 0.059 63.243 63.100 0.140 0.000 0.774 68 P CB -0.008 31.738 31.700 0.077 0.000 0.999 69 R N 0.691 121.217 120.500 0.044 0.000 2.582 69 R HA 0.337 4.677 4.340 0.000 0.000 0.271 69 R C 0.604 176.884 176.300 -0.033 0.000 1.078 69 R CA -0.599 55.483 56.100 -0.029 0.000 1.127 69 R CB 0.342 30.627 30.300 -0.026 0.000 1.038 69 R HN 0.171 nan 8.270 nan 0.000 0.500 70 I N 3.460 123.955 120.570 -0.125 0.000 2.306 70 I HA 0.123 4.293 4.170 0.000 0.000 0.288 70 I C -0.042 176.137 176.117 0.103 0.000 1.036 70 I CA -0.738 60.520 61.300 -0.071 0.000 1.221 70 I CB 0.838 38.667 38.000 -0.285 0.000 1.385 70 I HN 0.218 nan 8.210 nan 0.000 0.472 71 N N 5.746 124.556 118.700 0.183 0.000 2.513 71 N HA 0.235 4.976 4.740 0.000 0.000 0.268 71 N C -0.569 175.014 175.510 0.121 0.000 1.180 71 N CA -0.054 53.075 53.050 0.131 0.000 0.948 71 N CB 2.372 40.974 38.487 0.191 0.000 1.083 71 N HN 0.333 nan 8.380 nan 0.000 0.455 72 V N 2.214 122.101 119.914 -0.045 0.000 2.709 72 V HA 0.411 4.531 4.120 0.000 0.000 0.308 72 V C -0.553 175.548 176.094 0.012 0.000 1.062 72 V CA -1.001 61.259 62.300 -0.065 0.000 0.901 72 V CB 1.857 33.401 31.823 -0.465 0.000 1.003 72 V HN 0.661 nan 8.190 nan 0.000 0.425 73 R N 7.040 127.599 120.500 0.099 0.000 2.346 73 R HA 0.451 4.791 4.340 0.000 0.000 0.309 73 R C -1.976 174.418 176.300 0.157 0.000 1.119 73 R CA -1.666 54.493 56.100 0.099 0.000 1.112 73 R CB 1.461 31.819 30.300 0.096 0.000 1.132 73 R HN 0.616 nan 8.270 nan 0.000 0.538 74 P HA -0.054 nan 4.420 nan 0.000 0.217 74 P C 0.045 177.277 177.300 -0.114 0.000 1.154 74 P CA 1.045 64.075 63.100 -0.117 0.000 0.841 74 P CB 0.293 31.887 31.700 -0.176 0.000 0.788 75 T N -6.090 108.438 114.554 -0.043 0.000 2.916 75 T HA 0.466 4.816 4.350 0.000 0.000 0.292 75 T C -2.295 172.414 174.700 0.014 0.000 1.055 75 T CA -2.287 59.803 62.100 -0.017 0.000 1.009 75 T CB 1.488 70.339 68.868 -0.030 0.000 1.118 75 T HN -0.289 nan 8.240 nan 0.000 0.497 76 P HA 0.001 nan 4.420 nan 0.000 0.216 76 P C 1.550 178.862 177.300 0.021 0.000 1.150 76 P CA 1.253 64.368 63.100 0.025 0.000 0.843 76 P CB -0.258 31.454 31.700 0.020 0.000 0.787 77 G N -1.562 107.245 108.800 0.013 0.000 2.985 77 G HA2 -0.008 3.952 3.960 0.000 0.000 0.209 77 G HA3 -0.008 3.952 3.960 0.000 0.000 0.209 77 G C 0.319 175.227 174.900 0.012 0.000 1.165 77 G CA 0.039 45.146 45.100 0.012 0.000 0.776 77 G HN 0.272 nan 8.290 nan 0.000 0.541 78 E N -0.401 119.805 120.200 0.011 0.000 2.256 78 E HA 0.594 4.944 4.350 0.000 0.000 0.267 78 E C -1.165 175.443 176.600 0.013 0.000 0.892 78 E CA -0.609 55.796 56.400 0.008 0.000 0.775 78 E CB 2.511 32.209 29.700 -0.003 0.000 1.207 78 E HN -0.032 nan 8.360 nan 0.000 0.420 79 L N 2.336 123.566 121.223 0.011 0.000 2.346 79 L HA 0.422 4.762 4.340 0.000 0.000 0.276 79 L C -0.187 176.679 176.870 -0.007 0.000 1.006 79 L CA -0.381 54.465 54.840 0.010 0.000 0.817 79 L CB 1.615 43.688 42.059 0.023 0.000 1.272 79 L HN 0.491 nan 8.230 nan 0.000 0.421 80 Q N 1.473 121.255 119.800 -0.031 0.000 3.022 80 Q HA 0.752 5.092 4.340 0.000 0.000 0.313 80 Q C -1.378 174.555 176.000 -0.113 0.000 1.018 80 Q CA -0.903 54.869 55.803 -0.052 0.000 0.799 80 Q CB 2.994 31.706 28.738 -0.044 0.000 1.498 80 Q HN 0.448 nan 8.270 nan 0.000 0.494 81 V N -2.078 117.732 119.914 -0.175 0.000 2.709 81 V HA 0.488 4.608 4.120 0.000 0.000 0.308 81 V C -1.242 174.671 176.094 -0.301 0.000 1.062 81 V CA -1.071 61.091 62.300 -0.230 0.000 0.901 81 V CB 0.766 32.462 31.823 -0.213 0.000 1.003 81 V HN 0.609 nan 8.190 nan 0.000 0.425 82 Y N 2.487 122.731 120.300 -0.093 0.000 2.717 82 Y HA 0.274 4.824 4.550 -0.000 0.000 0.330 82 Y C 1.000 176.820 175.900 -0.134 0.000 1.217 82 Y CA 0.738 58.813 58.100 -0.042 0.000 1.506 82 Y CB -0.216 38.223 38.460 -0.035 0.000 1.268 82 Y HN 0.747 nan 8.280 nan 0.000 0.561 83 H N 0.396 119.559 119.070 0.155 0.000 2.551 83 H HA 0.371 4.927 4.556 0.000 0.000 0.358 83 H C 1.017 176.392 175.328 0.077 0.000 1.151 83 H CA 0.284 56.382 56.048 0.084 0.000 1.374 83 H CB 0.857 30.651 29.762 0.054 0.000 1.473 83 H HN 0.845 nan 8.280 nan 0.000 0.574 84 G N 0.498 109.378 108.800 0.135 0.000 2.341 84 G HA2 -0.025 3.935 3.960 0.000 0.000 0.292 84 G HA3 -0.025 3.935 3.960 0.000 0.000 0.292 84 G C -0.119 174.805 174.900 0.040 0.000 1.021 84 G CA 0.533 45.678 45.100 0.074 0.000 0.905 84 G HN 0.857 nan 8.290 nan 0.000 0.508 85 A N -1.547 121.285 122.820 0.021 0.000 2.574 85 A HA 1.082 5.402 4.320 0.000 0.000 0.297 85 A C 0.117 177.653 177.584 -0.080 0.000 1.062 85 A CA 0.190 52.225 52.037 -0.002 0.000 0.686 85 A CB 1.654 20.694 19.000 0.066 0.000 1.285 85 A HN 2.098 nan 8.150 nan 0.000 0.403 86 G N -0.609 108.115 108.800 -0.128 0.000 2.673 86 G HA2 0.526 4.486 3.960 0.000 0.000 0.292 86 G HA3 0.526 4.486 3.960 0.000 0.000 0.292 86 G C -1.350 173.460 174.900 -0.149 0.000 1.450 86 G CA -0.650 44.339 45.100 -0.184 0.000 0.837 86 G HN 0.739 nan 8.290 nan 0.000 0.505 87 W N 0.299 121.624 121.300 0.042 0.000 2.184 87 W HA 0.452 5.112 4.660 -0.000 0.000 0.338 87 W C 1.418 177.935 176.519 -0.003 0.000 1.257 87 W CA -0.173 57.186 57.345 0.023 0.000 1.243 87 W CB 1.566 31.002 29.460 -0.041 0.000 1.122 87 W HN 0.718 nan 8.180 nan 0.000 0.585 88 A N 1.225 124.223 122.820 0.296 0.000 2.070 88 A HA -0.145 4.175 4.320 0.000 0.000 0.220 88 A C 0.629 178.271 177.584 0.097 0.000 1.159 88 A CA 1.359 53.480 52.037 0.139 0.000 0.656 88 A CB -0.240 18.824 19.000 0.107 0.000 0.800 88 A HN 0.658 nan 8.150 nan 0.000 0.453 89 Q N -0.878 118.988 119.800 0.110 0.000 2.378 89 Q HA 0.312 4.652 4.340 0.000 0.000 0.262 89 Q C -3.100 172.901 176.000 0.000 0.000 0.978 89 Q CA -2.144 53.676 55.803 0.028 0.000 0.918 89 Q CB 2.233 30.965 28.738 -0.012 0.000 1.415 89 Q HN 0.039 nan 8.270 nan 0.000 0.409 90 P HA -0.069 nan 4.420 nan 0.000 0.266 90 P C -0.045 177.109 177.300 -0.244 0.000 1.186 90 P CA 0.627 63.685 63.100 -0.070 0.000 0.767 90 P CB 0.644 32.306 31.700 -0.063 0.000 0.820 91 A N 3.426 125.996 122.820 -0.416 0.000 1.948 91 A HA -0.217 4.103 4.320 0.000 0.000 0.220 91 A C 2.024 179.230 177.584 -0.630 0.000 1.177 91 A CA 2.631 54.135 52.037 -0.887 0.000 0.636 91 A CB -1.967 16.169 19.000 -1.441 0.000 0.815 91 A HN 0.656 nan 8.150 nan 0.000 0.449 92 T N -1.960 112.373 114.554 -0.369 0.000 2.788 92 T HA -0.147 4.203 4.350 0.000 0.000 0.268 92 T C 1.309 175.911 174.700 -0.163 0.000 1.044 92 T CA 1.517 63.487 62.100 -0.217 0.000 1.139 92 T CB -0.450 68.342 68.868 -0.126 0.000 0.867 92 T HN 0.402 nan 8.240 nan 0.000 0.454 93 D N 0.777 121.083 120.400 -0.157 0.000 2.149 93 D HA 0.108 4.748 4.640 0.000 0.000 0.201 93 D C 2.064 178.291 176.300 -0.122 0.000 0.972 93 D CA 0.708 54.644 54.000 -0.107 0.000 0.835 93 D CB -0.407 40.346 40.800 -0.079 0.000 0.966 93 D HN 0.337 nan 8.370 nan 0.000 0.476 94 M N -0.042 119.442 119.600 -0.193 0.000 2.080 94 M HA -0.175 4.305 4.480 0.000 0.000 0.260 94 M C 1.893 178.114 176.300 -0.130 0.000 1.068 94 M CA 0.947 56.134 55.300 -0.189 0.000 1.109 94 M CB -0.011 32.390 32.600 -0.332 0.000 1.342 94 M HN 0.032 nan 8.290 nan 0.000 0.405 95 L N 0.442 121.580 121.223 -0.143 0.000 2.017 95 L HA -0.193 4.147 4.340 0.000 0.000 0.208 95 L C 2.174 179.016 176.870 -0.047 0.000 1.073 95 L CA 1.937 56.737 54.840 -0.067 0.000 0.745 95 L CB -0.967 41.058 42.059 -0.056 0.000 0.894 95 L HN 0.354 nan 8.230 nan 0.000 0.432 96 E N -0.725 119.447 120.200 -0.047 0.000 2.038 96 E HA -0.261 4.089 4.350 0.000 0.000 0.195 96 E C 1.713 178.310 176.600 -0.004 0.000 1.000 96 E CA 1.694 58.086 56.400 -0.014 0.000 0.803 96 E CB 0.058 29.749 29.700 -0.015 0.000 0.750 96 E HN 0.488 nan 8.360 nan 0.000 0.448 97 D N -0.268 120.120 120.400 -0.021 0.000 2.117 97 D HA -0.090 4.550 4.640 0.000 0.000 0.197 97 D C 2.105 178.397 176.300 -0.014 0.000 0.987 97 D CA 0.897 54.891 54.000 -0.011 0.000 0.829 97 D CB -0.316 40.472 40.800 -0.020 0.000 0.961 97 D HN 0.014 nan 8.370 nan 0.000 0.460 98 S N -0.417 115.263 115.700 -0.032 0.000 2.382 98 S HA -0.100 4.370 4.470 0.000 0.000 0.228 98 S C 2.162 176.725 174.600 -0.062 0.000 1.027 98 S CA 0.479 58.655 58.200 -0.040 0.000 0.991 98 S CB -0.057 63.116 63.200 -0.044 0.000 0.823 98 S HN 0.080 nan 8.310 nan 0.000 0.469 99 V N 1.006 120.884 119.914 -0.059 0.000 2.273 99 V HA -0.087 4.033 4.120 0.000 0.000 0.242 99 V C 2.303 178.377 176.094 -0.034 0.000 1.035 99 V CA 1.248 63.482 62.300 -0.110 0.000 1.013 99 V CB -0.671 31.128 31.823 -0.041 0.000 0.652 99 V HN 0.310 nan 8.190 nan 0.000 0.452 100 V N 0.142 120.127 119.914 0.118 0.000 2.278 100 V HA -0.358 3.762 4.120 0.000 0.000 0.251 100 V C 2.574 178.759 176.094 0.152 0.000 1.062 100 V CA 2.476 64.904 62.300 0.213 0.000 1.038 100 V CB -0.851 31.048 31.823 0.127 0.000 0.646 100 V HN 0.470 nan 8.190 nan 0.000 0.447 101 R N -0.258 120.278 120.500 0.061 0.000 2.096 101 R HA -0.078 4.262 4.340 0.000 0.000 0.235 101 R C 2.403 178.721 176.300 0.030 0.000 1.127 101 R CA 1.410 57.536 56.100 0.042 0.000 0.968 101 R CB -0.567 29.744 30.300 0.019 0.000 0.861 101 R HN 0.560 nan 8.270 nan 0.000 0.440 102 A N 0.342 123.140 122.820 -0.037 0.000 1.930 102 A HA -0.129 4.191 4.320 0.000 0.000 0.217 102 A C 1.771 179.323 177.584 -0.052 0.000 1.175 102 A CA 1.069 53.061 52.037 -0.075 0.000 0.627 102 A CB -0.506 18.388 19.000 -0.177 0.000 0.815 102 A HN 0.175 nan 8.150 nan 0.000 0.443 103 F N 0.259 120.219 119.950 0.017 0.000 2.102 103 F HA -0.133 4.394 4.527 -0.000 0.000 0.298 103 F C 2.393 178.199 175.800 0.009 0.000 1.105 103 F CA 1.738 59.736 58.000 -0.003 0.000 1.239 103 F CB -0.764 38.221 39.000 -0.023 0.000 0.991 103 F HN 0.304 nan 8.300 nan 0.000 0.474 104 E N -0.009 120.312 120.200 0.201 0.000 2.031 104 E HA -0.206 4.144 4.350 0.000 0.000 0.193 104 E C 1.654 178.304 176.600 0.085 0.000 0.994 104 E CA 1.540 58.007 56.400 0.112 0.000 0.800 104 E CB -0.200 29.549 29.700 0.083 0.000 0.752 104 E HN 0.299 nan 8.360 nan 0.000 0.447 105 D N -0.281 120.165 120.400 0.076 0.000 2.378 105 D HA -0.096 4.544 4.640 0.000 0.000 0.222 105 D C 1.905 178.255 176.300 0.084 0.000 0.980 105 D CA 0.897 54.934 54.000 0.063 0.000 0.907 105 D CB -0.130 40.697 40.800 0.046 0.000 0.899 105 D HN 0.144 nan 8.370 nan 0.000 0.527 106 S N -0.340 115.437 115.700 0.128 0.000 2.395 106 S HA 0.088 4.558 4.470 0.000 0.000 0.225 106 S C 1.935 176.615 174.600 0.134 0.000 1.027 106 S CA 0.993 59.303 58.200 0.184 0.000 0.965 106 S CB -0.202 63.183 63.200 0.308 0.000 0.812 106 S HN 0.282 nan 8.310 nan 0.000 0.482 107 G N 1.289 110.147 108.800 0.097 0.000 2.143 107 G HA2 -0.207 3.753 3.960 0.000 0.000 0.248 107 G HA3 -0.207 3.753 3.960 0.000 0.000 0.248 107 G C 0.654 175.588 174.900 0.057 0.000 0.991 107 G CA 0.483 45.618 45.100 0.058 0.000 0.689 107 G HN 0.497 nan 8.290 nan 0.000 0.522 108 K N -0.731 119.718 120.400 0.082 0.000 2.355 108 K HA 0.428 4.748 4.320 0.000 0.000 0.198 108 K C 0.608 177.161 176.600 -0.079 0.000 1.039 108 K CA 0.056 56.370 56.287 0.045 0.000 1.075 108 K CB 1.260 33.849 32.500 0.149 0.000 0.870 108 K HN 0.614 nan 8.250 nan 0.000 0.540 109 I N -0.088 120.437 120.570 -0.074 0.000 2.563 109 I HA 0.194 4.364 4.170 0.000 0.000 0.285 109 I C 0.293 176.348 176.117 -0.104 0.000 1.123 109 I CA -0.229 60.961 61.300 -0.183 0.000 1.059 109 I CB 1.765 39.584 38.000 -0.302 0.000 1.229 109 I HN -0.052 nan 8.210 nan 0.000 0.442 110 A N 5.615 128.367 122.820 -0.114 0.000 2.066 110 A HA 0.494 4.814 4.320 0.000 0.000 0.218 110 A C 1.005 178.552 177.584 -0.062 0.000 1.157 110 A CA 1.129 53.125 52.037 -0.068 0.000 0.670 110 A CB -0.083 18.879 19.000 -0.063 0.000 0.804 110 A HN 0.828 nan 8.150 nan 0.000 0.453 111 A N 0.081 122.846 122.820 -0.091 0.000 2.363 111 A HA 0.595 4.915 4.320 0.000 0.000 0.296 111 A C -0.928 176.608 177.584 -0.080 0.000 1.237 111 A CA -0.362 51.637 52.037 -0.063 0.000 0.773 111 A CB 1.011 19.985 19.000 -0.043 0.000 1.153 111 A HN 0.435 nan 8.150 nan 0.000 0.473 112 V N 0.992 120.874 119.914 -0.053 0.000 2.638 112 V HA 0.894 5.014 4.120 0.000 0.000 0.306 112 V C 0.194 176.283 176.094 -0.010 0.000 1.052 112 V CA -0.223 62.043 62.300 -0.057 0.000 0.885 112 V CB 1.343 33.148 31.823 -0.031 0.000 0.999 112 V HN 1.397 nan 8.190 nan 0.000 0.424 113 A N 4.496 127.312 122.820 -0.006 0.000 2.527 113 A HA 0.996 5.316 4.320 0.000 0.000 0.293 113 A C -0.679 176.917 177.584 0.020 0.000 1.117 113 A CA -0.927 51.116 52.037 0.009 0.000 0.723 113 A CB 2.040 21.041 19.000 0.002 0.000 1.313 113 A HN 0.858 nan 8.150 nan 0.000 0.411 122 D N 2.364 122.722 120.400 -0.071 0.000 2.414 122 D HA 0.217 4.857 4.640 0.000 0.000 0.237 122 D C -0.132 175.865 176.300 -0.505 0.000 0.975 122 D CA 1.313 55.152 54.000 -0.268 0.000 0.917 122 D CB 0.068 40.775 40.800 -0.156 0.000 1.061 122 D HN 0.578 nan 8.370 nan 0.000 0.480 123 Y N 0.132 120.401 120.300 -0.051 0.000 2.509 123 Y HA 0.393 4.943 4.550 0.000 0.000 0.341 123 Y C 0.422 176.295 175.900 -0.044 0.000 1.038 123 Y CA -0.944 57.097 58.100 -0.099 0.000 1.089 123 Y CB 1.899 40.207 38.460 -0.252 0.000 1.241 123 Y HN -0.421 nan 8.280 nan 0.000 0.468 124 K N 2.730 123.211 120.400 0.134 0.000 2.307 124 K HA 0.460 4.780 4.320 0.000 0.000 0.263 124 K C -1.746 174.920 176.600 0.110 0.000 0.973 124 K CA -0.888 55.452 56.287 0.089 0.000 0.846 124 K CB 1.058 33.591 32.500 0.054 0.000 1.100 124 K HN 0.651 nan 8.250 nan 0.000 0.438 125 L N 4.209 125.499 121.223 0.113 0.000 2.255 125 L HA 0.442 4.782 4.340 0.000 0.000 0.289 125 L C -1.030 175.922 176.870 0.136 0.000 1.046 125 L CA 0.084 55.017 54.840 0.156 0.000 0.816 125 L CB 0.878 43.058 42.059 0.202 0.000 1.197 125 L HN 0.660 nan 8.230 nan 0.000 0.427 126 A N 6.795 129.696 122.820 0.136 0.000 2.287 126 A HA 0.754 5.074 4.320 0.000 0.000 0.317 126 A C -0.650 176.993 177.584 0.098 0.000 1.220 126 A CA -0.451 51.646 52.037 0.101 0.000 0.835 126 A CB 0.347 19.397 19.000 0.082 0.000 1.180 126 A HN 0.699 nan 8.150 nan 0.000 0.500 127 I N 1.975 122.588 120.570 0.072 0.000 2.406 127 I HA 0.263 4.433 4.170 0.000 0.000 0.290 127 I C -0.814 175.329 176.117 0.044 0.000 0.999 127 I CA -0.450 60.883 61.300 0.056 0.000 1.124 127 I CB 2.017 40.038 38.000 0.037 0.000 1.289 127 I HN 0.649 nan 8.210 nan 0.000 0.441 128 D N 5.440 125.868 120.400 0.047 0.000 2.233 128 D HA 0.396 5.036 4.640 0.000 0.000 0.240 128 D C -0.840 175.490 176.300 0.050 0.000 1.074 128 D CA -0.211 53.814 54.000 0.042 0.000 0.838 128 D CB 1.652 42.476 40.800 0.040 0.000 1.124 128 D HN 0.111 nan 8.370 nan 0.000 0.475 129 V N 5.715 125.660 119.914 0.051 0.000 2.385 129 V HA 0.308 4.428 4.120 0.000 0.000 0.269 129 V C 1.401 177.546 176.094 0.085 0.000 1.043 129 V CA -0.301 62.048 62.300 0.081 0.000 0.906 129 V CB 1.166 33.041 31.823 0.087 0.000 0.995 129 V HN 0.587 nan 8.190 nan 0.000 0.467 130 R N 3.266 123.820 120.500 0.091 0.000 2.105 130 R HA 0.231 4.571 4.340 0.000 0.000 0.214 130 R C 0.554 176.912 176.300 0.098 0.000 1.091 130 R CA 0.509 56.656 56.100 0.077 0.000 1.007 130 R CB 0.279 30.615 30.300 0.059 0.000 0.912 130 R HN 0.778 nan 8.270 nan 0.000 0.450 131 R N -0.766 119.811 120.500 0.128 0.000 2.668 131 R HA 0.352 4.692 4.340 0.000 0.000 0.272 131 R C -1.639 174.809 176.300 0.247 0.000 1.019 131 R CA -0.692 55.506 56.100 0.163 0.000 0.894 131 R CB 1.235 31.602 30.300 0.112 0.000 1.228 131 R HN -0.049 nan 8.270 nan 0.000 0.460 132 F N 2.263 122.296 119.950 0.139 0.000 3.050 132 F HA 0.288 4.815 4.527 0.000 0.000 0.382 132 F C -1.256 174.745 175.800 0.335 0.000 1.246 132 F CA -0.105 58.024 58.000 0.215 0.000 1.217 132 F CB 0.959 40.026 39.000 0.112 0.000 1.795 132 F HN 0.763 nan 8.300 nan 0.000 0.622 133 E N 0.789 121.240 120.200 0.418 0.000 2.430 133 E HA 0.393 4.743 4.350 0.000 0.000 0.279 133 E C -1.545 175.298 176.600 0.405 0.000 1.003 133 E CA -1.142 55.542 56.400 0.474 0.000 0.801 133 E CB 1.805 31.659 29.700 0.256 0.000 1.313 133 E HN 0.174 nan 8.360 nan 0.000 0.459 134 S N 0.971 116.915 115.700 0.407 0.000 2.399 134 S HA 0.173 4.643 4.470 0.000 0.000 0.301 134 S C -0.978 173.664 174.600 0.070 0.000 1.093 134 S CA -0.508 57.798 58.200 0.176 0.000 1.077 134 S CB 0.044 63.483 63.200 0.399 0.000 0.980 134 S HN 0.472 nan 8.310 nan 0.000 0.494 135 D N 4.098 124.477 120.400 -0.035 0.000 2.427 135 D HA 0.295 4.935 4.640 0.000 0.000 0.226 135 D C 0.425 176.700 176.300 -0.042 0.000 1.076 135 D CA -0.500 53.504 54.000 0.006 0.000 0.849 135 D CB 0.407 41.203 40.800 -0.008 0.000 1.052 135 D HN 0.601 nan 8.370 nan 0.000 0.515 136 Y N 3.543 123.846 120.300 0.006 0.000 2.145 136 Y HA -0.079 4.471 4.550 -0.000 0.000 0.286 136 Y C 2.118 178.015 175.900 -0.005 0.000 1.145 136 Y CA 1.399 59.501 58.100 0.003 0.000 1.148 136 Y CB -0.162 38.302 38.460 0.007 0.000 0.981 136 Y HN 0.637 nan 8.280 nan 0.000 0.507 137 A N -0.051 122.854 122.820 0.141 0.000 2.745 137 A HA -0.110 4.210 4.320 0.000 0.000 0.296 137 A C 1.655 179.281 177.584 0.070 0.000 1.500 137 A CA 1.199 53.279 52.037 0.072 0.000 0.766 137 A CB -1.953 17.064 19.000 0.028 0.000 1.030 137 A HN 1.394 nan 8.150 nan 0.000 0.489 138 G N -2.138 106.719 108.800 0.095 0.000 2.812 138 G HA2 -0.288 3.672 3.960 0.000 0.000 0.219 138 G HA3 -0.288 3.672 3.960 0.000 0.000 0.219 138 G C 0.361 175.315 174.900 0.090 0.000 1.275 138 G CA 0.744 45.886 45.100 0.070 0.000 0.769 138 G HN 1.579 nan 8.290 nan 0.000 0.527 139 Q N 0.937 120.792 119.800 0.092 0.000 2.560 139 Q HA 0.190 4.530 4.340 0.000 0.000 0.303 139 Q C 1.967 178.074 176.000 0.177 0.000 1.230 139 Q CA 1.200 57.059 55.803 0.094 0.000 1.023 139 Q CB 0.152 28.919 28.738 0.048 0.000 1.317 139 Q HN 1.025 nan 8.270 nan 0.000 0.482 140 S N -0.795 114.987 115.700 0.136 0.000 2.524 140 S HA 0.183 4.653 4.470 0.000 0.000 0.216 140 S C 0.712 175.440 174.600 0.214 0.000 0.987 140 S CA -0.067 58.243 58.200 0.182 0.000 0.909 140 S CB 0.344 63.603 63.200 0.098 0.000 0.781 140 S HN 0.404 nan 8.310 nan 0.000 0.521 141 L N 2.991 124.256 121.223 0.070 0.000 2.362 141 L HA 0.563 4.903 4.340 0.000 0.000 0.275 141 L C -2.632 174.072 176.870 -0.277 0.000 0.998 141 L CA -2.507 52.283 54.840 -0.082 0.000 0.820 141 L CB 2.340 44.365 42.059 -0.058 0.000 1.270 141 L HN 0.009 nan 8.230 nan 0.000 0.415 142 P HA 0.269 nan 4.420 nan 0.000 0.276 142 P C -1.189 175.919 177.300 -0.320 0.000 1.244 142 P CA -0.459 62.275 63.100 -0.610 0.000 0.801 142 P CB 1.682 32.867 31.700 -0.858 0.000 1.006 143 A N 1.741 124.409 122.820 -0.253 0.000 2.304 143 A HA 0.633 4.953 4.320 0.000 0.000 0.323 143 A C 0.126 177.518 177.584 -0.320 0.000 1.195 143 A CA -0.816 51.077 52.037 -0.240 0.000 0.826 143 A CB 0.615 19.510 19.000 -0.174 0.000 1.184 143 A HN 0.578 nan 8.150 nan 0.000 0.496 144 A N 2.437 124.966 122.820 -0.485 0.000 2.451 144 A HA 0.545 4.865 4.320 0.000 0.000 0.266 144 A C 0.354 177.570 177.584 -0.613 0.000 1.119 144 A CA 0.351 51.834 52.037 -0.923 0.000 0.786 144 A CB -0.397 17.748 19.000 -1.425 0.000 1.061 144 A HN 0.757 nan 8.150 nan 0.000 0.503 145 T N 3.551 117.839 114.554 -0.443 0.000 2.809 145 T HA 0.560 4.910 4.350 0.000 0.000 0.284 145 T C -0.459 174.139 174.700 -0.170 0.000 0.992 145 T CA 0.038 62.007 62.100 -0.219 0.000 0.957 145 T CB 0.555 69.359 68.868 -0.106 0.000 0.942 145 T HN 0.462 nan 8.240 nan 0.000 0.439 146 I N 2.774 123.244 120.570 -0.167 0.000 2.436 146 I HA 0.448 4.618 4.170 0.000 0.000 0.289 146 I C -0.046 176.065 176.117 -0.009 0.000 1.010 146 I CA -0.591 60.638 61.300 -0.119 0.000 1.098 146 I CB 1.885 39.782 38.000 -0.172 0.000 1.266 146 I HN 0.530 nan 8.210 nan 0.000 0.434 147 E N 7.760 127.991 120.200 0.052 0.000 2.246 147 E HA 0.651 5.001 4.350 0.000 0.000 0.266 147 E C -1.863 174.790 176.600 0.087 0.000 0.880 147 E CA -0.697 55.740 56.400 0.062 0.000 0.762 147 E CB 1.951 31.677 29.700 0.044 0.000 1.180 147 E HN 0.522 nan 8.360 nan 0.000 0.416 148 L N 1.731 123.012 121.223 0.096 0.000 2.479 148 L HA 0.649 4.989 4.340 0.000 0.000 0.255 148 L C -1.260 175.673 176.870 0.104 0.000 1.026 148 L CA -0.907 53.988 54.840 0.093 0.000 0.842 148 L CB 1.801 43.907 42.059 0.078 0.000 1.444 148 L HN 0.433 nan 8.230 nan 0.000 0.409 149 N N 0.979 119.725 118.700 0.076 0.000 2.399 149 N HA 0.736 5.476 4.740 0.000 0.000 0.284 149 N C -1.630 173.918 175.510 0.064 0.000 1.025 149 N CA -0.191 52.895 53.050 0.061 0.000 0.885 149 N CB 2.314 40.819 38.487 0.031 0.000 1.339 149 N HN 1.126 nan 8.380 nan 0.000 0.487 150 A N 3.483 126.337 122.820 0.058 0.000 2.304 150 A HA 0.484 4.804 4.320 0.000 0.000 0.323 150 A C -0.420 177.259 177.584 0.158 0.000 1.195 150 A CA -0.594 51.490 52.037 0.079 0.000 0.826 150 A CB 0.731 19.751 19.000 0.033 0.000 1.184 150 A HN 0.696 nan 8.150 nan 0.000 0.496 151 K N 1.231 121.760 120.400 0.215 0.000 2.182 151 K HA 0.519 4.839 4.320 0.000 0.000 0.262 151 K C -1.383 175.399 176.600 0.304 0.000 0.957 151 K CA -0.639 55.804 56.287 0.261 0.000 0.842 151 K CB 1.985 34.579 32.500 0.156 0.000 1.099 151 K HN 0.487 nan 8.250 nan 0.000 0.438 152 L N 5.259 126.660 121.223 0.297 0.000 2.295 152 L HA 0.367 4.707 4.340 0.000 0.000 0.281 152 L C -1.193 175.732 176.870 0.092 0.000 1.018 152 L CA -0.286 54.624 54.840 0.117 0.000 0.841 152 L CB 0.441 42.414 42.059 -0.142 0.000 1.218 152 L HN 0.522 nan 8.230 nan 0.000 0.424 153 L N 3.584 124.884 121.223 0.129 0.000 2.416 153 L HA 0.439 4.779 4.340 0.000 0.000 0.262 153 L C 0.041 177.058 176.870 0.245 0.000 1.093 153 L CA -0.831 54.095 54.840 0.143 0.000 0.801 153 L CB 0.997 43.111 42.059 0.092 0.000 1.191 153 L HN 0.550 nan 8.230 nan 0.000 0.459 154 H N 0.158 119.269 119.070 0.068 0.000 2.519 154 H HA 0.173 4.729 4.556 0.000 0.000 0.316 154 H C 0.271 175.534 175.328 -0.108 0.000 1.065 154 H CA -0.384 55.611 56.048 -0.089 0.000 1.264 154 H CB 1.894 31.588 29.762 -0.114 0.000 1.413 154 H HN 0.657 nan 8.280 nan 0.000 0.465 155 S N 2.668 118.100 115.700 -0.447 0.000 2.359 155 S HA -0.215 4.255 4.470 0.000 0.000 0.224 155 S C 2.281 176.724 174.600 -0.262 0.000 1.035 155 S CA 1.806 59.837 58.200 -0.282 0.000 1.018 155 S CB -0.096 62.958 63.200 -0.243 0.000 0.876 155 S HN 0.838 nan 8.310 nan 0.000 0.448 156 S N 1.820 117.282 115.700 -0.397 0.000 2.356 156 S HA -0.149 4.321 4.470 0.000 0.000 0.223 156 S C 1.416 175.949 174.600 -0.112 0.000 1.032 156 S CA 1.433 59.496 58.200 -0.228 0.000 1.005 156 S CB -0.674 62.388 63.200 -0.229 0.000 0.867 156 S HN 0.339 nan 8.310 nan 0.000 0.449 157 D N 1.201 121.563 120.400 -0.064 0.000 2.183 157 D HA 0.018 4.658 4.640 0.000 0.000 0.203 157 D C 0.458 176.764 176.300 0.010 0.000 0.969 157 D CA 0.699 54.715 54.000 0.027 0.000 0.842 157 D CB -0.470 40.410 40.800 0.133 0.000 0.957 157 D HN 0.599 nan 8.370 nan 0.000 0.484 158 Q N -0.435 119.360 119.800 -0.008 0.000 2.460 158 Q HA -0.236 4.104 4.340 0.000 0.000 0.311 158 Q C -0.095 175.927 176.000 0.037 0.000 1.396 158 Q CA 0.356 56.165 55.803 0.009 0.000 0.838 158 Q CB -1.437 27.302 28.738 0.001 0.000 1.140 158 Q HN 0.248 nan 8.270 nan 0.000 0.415 159 R N 0.320 120.861 120.500 0.068 0.000 2.343 159 R HA 0.441 4.781 4.340 0.000 0.000 0.320 159 R C -0.578 175.770 176.300 0.081 0.000 0.956 159 R CA -0.579 55.563 56.100 0.070 0.000 0.836 159 R CB 1.206 31.553 30.300 0.077 0.000 1.151 159 R HN 0.055 nan 8.270 nan 0.000 0.450 160 V N 6.311 126.262 119.914 0.062 0.000 2.425 160 V HA -0.030 4.090 4.120 0.000 0.000 0.276 160 V C 1.498 177.623 176.094 0.052 0.000 1.017 160 V CA 0.003 62.343 62.300 0.067 0.000 1.062 160 V CB 0.951 32.813 31.823 0.065 0.000 0.997 160 V HN 0.740 nan 8.190 nan 0.000 0.476 161 V N 4.265 124.206 119.914 0.045 0.000 2.307 161 V HA 0.114 4.234 4.120 0.000 0.000 0.245 161 V C 1.011 177.101 176.094 -0.007 0.000 1.045 161 V CA 1.997 64.287 62.300 -0.016 0.000 1.024 161 V CB -0.425 31.334 31.823 -0.107 0.000 0.651 161 V HN 1.035 nan 8.190 nan 0.000 0.449 162 A N -1.902 120.952 122.820 0.057 0.000 2.540 162 A HA 0.720 5.040 4.320 0.000 0.000 0.291 162 A C -0.930 176.863 177.584 0.348 0.000 1.083 162 A CA -0.244 51.895 52.037 0.170 0.000 0.650 162 A CB 1.417 20.513 19.000 0.159 0.000 1.292 162 A HN 0.027 nan 8.150 nan 0.000 0.435 163 S N -0.650 115.272 115.700 0.370 0.000 2.546 163 S HA 0.790 5.260 4.470 0.000 0.000 0.272 163 S C -0.785 173.846 174.600 0.051 0.000 1.140 163 S CA -0.527 57.807 58.200 0.223 0.000 0.920 163 S CB 1.790 65.051 63.200 0.101 0.000 1.083 163 S HN 0.831 nan 8.310 nan 0.000 0.476 164 R N 1.189 121.533 120.500 -0.261 0.000 2.668 164 R HA 0.549 4.889 4.340 0.000 0.000 0.272 164 R C -1.552 174.462 176.300 -0.478 0.000 1.019 164 R CA -0.414 55.359 56.100 -0.545 0.000 0.894 164 R CB 1.742 31.354 30.300 -1.147 0.000 1.228 164 R HN 0.594 nan 8.270 nan 0.000 0.460 165 T N 3.821 118.103 114.554 -0.454 0.000 2.767 165 T HA 0.474 4.824 4.350 0.000 0.000 0.284 165 T C -0.966 173.463 174.700 -0.450 0.000 0.973 165 T CA -0.062 61.874 62.100 -0.273 0.000 0.996 165 T CB 0.247 69.030 68.868 -0.142 0.000 0.927 165 T HN 0.245 nan 8.240 nan 0.000 0.456 166 F N 1.710 121.562 119.950 -0.163 0.000 2.469 166 F HA 0.554 5.081 4.527 0.000 0.000 0.332 166 F C 0.830 176.579 175.800 -0.084 0.000 1.103 166 F CA -0.830 57.090 58.000 -0.133 0.000 0.979 166 F CB 1.985 40.899 39.000 -0.144 0.000 1.137 166 F HN 0.356 nan 8.300 nan 0.000 0.463 167 T N 2.536 117.137 114.554 0.079 0.000 2.886 167 T HA 0.703 5.053 4.350 0.000 0.000 0.292 167 T C -1.115 173.598 174.700 0.021 0.000 1.012 167 T CA -0.742 61.379 62.100 0.033 0.000 0.982 167 T CB 1.961 70.826 68.868 -0.005 0.000 1.018 167 T HN 0.301 nan 8.240 nan 0.000 0.451 168 V N 1.579 121.487 119.914 -0.009 0.000 2.668 168 V HA 0.831 4.951 4.120 0.000 0.000 0.304 168 V C -0.697 175.348 176.094 -0.082 0.000 1.071 168 V CA -0.930 61.349 62.300 -0.034 0.000 0.894 168 V CB 1.794 33.598 31.823 -0.032 0.000 1.008 168 V HN 1.152 nan 8.190 nan 0.000 0.425 169 A N 5.075 127.843 122.820 -0.088 0.000 2.335 169 A HA 0.911 5.231 4.320 0.000 0.000 0.304 169 A C -0.628 176.877 177.584 -0.132 0.000 1.118 169 A CA -0.728 51.234 52.037 -0.126 0.000 0.757 169 A CB 1.333 20.274 19.000 -0.099 0.000 1.188 169 A HN 0.600 nan 8.150 nan 0.000 0.460 170 R N 3.269 123.658 120.500 -0.185 0.000 2.360 170 R HA 0.426 4.766 4.340 0.000 0.000 0.318 170 R C -3.019 173.171 176.300 -0.183 0.000 0.950 170 R CA -2.190 53.812 56.100 -0.163 0.000 0.837 170 R CB 1.955 32.159 30.300 -0.161 0.000 1.165 170 R HN 0.543 nan 8.270 nan 0.000 0.458 171 P HA -0.025 nan 4.420 nan 0.000 0.267 171 P C 0.020 177.237 177.300 -0.138 0.000 1.205 171 P CA 0.050 63.068 63.100 -0.137 0.000 0.765 171 P CB 0.896 32.539 31.700 -0.096 0.000 0.828 172 S N 1.976 117.580 115.700 -0.160 0.000 2.580 172 S HA 0.153 4.623 4.470 0.000 0.000 0.274 172 S C 1.349 175.890 174.600 -0.099 0.000 1.329 172 S CA -0.032 58.085 58.200 -0.138 0.000 1.036 172 S CB 0.166 63.269 63.200 -0.161 0.000 0.919 172 S HN 0.477 nan 8.310 nan 0.000 0.515 173 S N 2.324 117.979 115.700 -0.074 0.000 2.575 173 S HA 0.284 4.754 4.470 0.000 0.000 0.215 173 S C 0.471 175.047 174.600 -0.040 0.000 0.966 173 S CA 0.249 58.419 58.200 -0.051 0.000 0.911 173 S CB -0.476 62.700 63.200 -0.039 0.000 0.780 173 S HN 1.017 nan 8.310 nan 0.000 0.514 174 S N -0.904 114.767 115.700 -0.048 0.000 2.636 174 S HA 0.424 4.894 4.470 0.000 0.000 0.268 174 S C 0.249 174.829 174.600 -0.032 0.000 1.159 174 S CA 0.166 58.349 58.200 -0.028 0.000 0.815 174 S CB 0.789 63.977 63.200 -0.020 0.000 1.130 174 S HN 0.045 nan 8.310 nan 0.000 0.471 175 T N 0.801 115.359 114.554 0.008 0.000 3.100 175 T HA 0.220 4.570 4.350 0.000 0.000 0.253 175 T C -0.125 174.593 174.700 0.031 0.000 1.118 175 T CA 0.369 62.500 62.100 0.051 0.000 1.058 175 T CB -0.763 68.183 68.868 0.130 0.000 0.953 175 T HN 0.562 nan 8.240 nan 0.000 0.515 176 D N 1.771 122.160 120.400 -0.019 0.000 2.414 176 D HA 0.074 4.714 4.640 0.000 0.000 0.242 176 D C 1.719 177.910 176.300 -0.181 0.000 1.129 176 D CA 0.328 54.294 54.000 -0.057 0.000 0.885 176 D CB 1.682 42.460 40.800 -0.037 0.000 1.198 176 D HN 0.361 nan 8.370 nan 0.000 0.437 177 T N -0.248 114.146 114.554 -0.267 0.000 2.720 177 T HA -0.195 4.155 4.350 0.000 0.000 0.268 177 T C 1.865 176.226 174.700 -0.565 0.000 1.037 177 T CA 1.208 62.989 62.100 -0.531 0.000 1.144 177 T CB -0.224 68.338 68.868 -0.511 0.000 0.864 177 T HN 0.392 nan 8.240 nan 0.000 0.444 178 A N 2.204 124.856 122.820 -0.280 0.000 1.927 178 A HA 0.097 4.417 4.320 0.000 0.000 0.220 178 A C 2.844 180.308 177.584 -0.201 0.000 1.185 178 A CA 2.453 54.371 52.037 -0.199 0.000 0.639 178 A CB -1.485 17.554 19.000 0.065 0.000 0.820 178 A HN 0.864 nan 8.150 nan 0.000 0.451 179 A N -0.980 121.748 122.820 -0.152 0.000 1.968 179 A HA 0.114 4.434 4.320 0.000 0.000 0.217 179 A C 2.210 179.719 177.584 -0.125 0.000 1.169 179 A CA 1.589 53.562 52.037 -0.106 0.000 0.638 179 A CB -0.694 18.258 19.000 -0.080 0.000 0.812 179 A HN 0.395 nan 8.150 nan 0.000 0.446 180 V N -0.147 119.658 119.914 -0.181 0.000 2.323 180 V HA -0.189 3.931 4.120 0.000 0.000 0.244 180 V C 3.052 179.164 176.094 0.030 0.000 1.041 180 V CA 1.764 63.990 62.300 -0.123 0.000 1.025 180 V CB -1.273 30.457 31.823 -0.155 0.000 0.656 180 V HN 0.578 nan 8.190 nan 0.000 0.451 181 A N 0.293 123.044 122.820 -0.114 0.000 1.908 181 A HA -0.182 4.138 4.320 0.000 0.000 0.218 181 A C 2.465 180.148 177.584 0.165 0.000 1.181 181 A CA 2.278 54.352 52.037 0.062 0.000 0.627 181 A CB -0.927 17.762 19.000 -0.519 0.000 0.818 181 A HN 0.592 nan 8.150 nan 0.000 0.445 182 A N -0.113 122.723 122.820 0.026 0.000 1.903 182 A HA 0.006 4.326 4.320 0.000 0.000 0.219 182 A C 2.516 180.119 177.584 0.032 0.000 1.191 182 A CA 2.628 54.688 52.037 0.039 0.000 0.638 182 A CB -1.099 17.901 19.000 -0.000 0.000 0.823 182 A HN 1.196 nan 8.150 nan 0.000 0.451 183 A N -1.824 120.985 122.820 -0.019 0.000 1.930 183 A HA 0.082 4.402 4.320 0.000 0.000 0.217 183 A C 1.920 179.433 177.584 -0.119 0.000 1.175 183 A CA 1.355 53.330 52.037 -0.104 0.000 0.627 183 A CB -0.663 18.219 19.000 -0.198 0.000 0.815 183 A HN 0.441 nan 8.150 nan 0.000 0.443 184 F N 0.210 120.158 119.950 -0.003 0.000 2.171 184 F HA -0.129 4.398 4.527 0.000 0.000 0.300 184 F C 2.315 178.085 175.800 -0.051 0.000 1.090 184 F CA 1.696 59.683 58.000 -0.022 0.000 1.293 184 F CB -0.267 38.828 39.000 0.157 0.000 1.013 184 F HN 0.442 nan 8.300 nan 0.000 0.486 185 E N -0.039 120.266 120.200 0.175 0.000 2.051 185 E HA -0.255 4.095 4.350 0.000 0.000 0.192 185 E C 2.118 178.738 176.600 0.034 0.000 0.991 185 E CA 1.440 57.894 56.400 0.090 0.000 0.799 185 E CB -0.101 29.654 29.700 0.091 0.000 0.748 185 E HN 0.483 nan 8.360 nan 0.000 0.449 186 Q N 0.126 119.932 119.800 0.010 0.000 2.061 186 Q HA -0.198 4.142 4.340 0.000 0.000 0.204 186 Q C 2.257 178.238 176.000 -0.032 0.000 0.984 186 Q CA 1.696 57.489 55.803 -0.017 0.000 0.846 186 Q CB -0.268 28.451 28.738 -0.033 0.000 0.902 186 Q HN 0.369 nan 8.270 nan 0.000 0.421 187 A N 0.750 123.533 122.820 -0.063 0.000 1.908 187 A HA -0.184 4.136 4.320 0.000 0.000 0.218 187 A C 2.082 179.633 177.584 -0.055 0.000 1.181 187 A CA 1.231 53.215 52.037 -0.088 0.000 0.627 187 A CB -0.746 18.147 19.000 -0.177 0.000 0.818 187 A HN 0.326 nan 8.150 nan 0.000 0.445 188 L N -0.672 120.538 121.223 -0.021 0.000 2.131 188 L HA -0.157 4.183 4.340 0.000 0.000 0.210 188 L C 2.769 179.631 176.870 -0.015 0.000 1.092 188 L CA 1.720 56.558 54.840 -0.002 0.000 0.759 188 L CB -0.440 41.635 42.059 0.027 0.000 0.903 188 L HN 0.401 nan 8.230 nan 0.000 0.435 189 T N -1.503 113.045 114.554 -0.010 0.000 2.737 189 T HA -0.262 4.088 4.350 0.000 0.000 0.265 189 T C 1.784 176.479 174.700 -0.008 0.000 1.038 189 T CA 1.272 63.367 62.100 -0.008 0.000 1.144 189 T CB -0.126 68.742 68.868 -0.000 0.000 0.866 189 T HN 0.344 nan 8.240 nan 0.000 0.434 190 Q N 0.142 119.937 119.800 -0.009 0.000 2.050 190 Q HA -0.097 4.243 4.340 0.000 0.000 0.202 190 Q C 2.454 178.449 176.000 -0.007 0.000 0.980 190 Q CA 1.265 57.071 55.803 0.004 0.000 0.840 190 Q CB -0.358 28.381 28.738 0.001 0.000 0.898 190 Q HN 0.329 nan 8.270 nan 0.000 0.424 191 V N 0.235 120.127 119.914 -0.036 0.000 2.407 191 V HA -0.229 3.891 4.120 0.000 0.000 0.248 191 V C 1.912 177.907 176.094 -0.164 0.000 1.055 191 V CA 2.305 64.556 62.300 -0.082 0.000 1.049 191 V CB -0.406 31.374 31.823 -0.072 0.000 0.662 191 V HN 0.515 nan 8.190 nan 0.000 0.455 192 T N -0.770 113.714 114.554 -0.117 0.000 2.812 192 T HA -0.148 4.202 4.350 0.000 0.000 0.264 192 T C 1.830 176.446 174.700 -0.142 0.000 1.042 192 T CA 1.915 63.923 62.100 -0.153 0.000 1.140 192 T CB -0.378 68.424 68.868 -0.110 0.000 0.870 192 T HN 0.570 nan 8.240 nan 0.000 0.445 193 T N 2.176 116.712 114.554 -0.030 0.000 2.652 193 T HA -0.121 4.229 4.350 0.000 0.000 0.267 193 T C 1.943 176.698 174.700 0.092 0.000 1.039 193 T CA 1.359 63.520 62.100 0.101 0.000 1.153 193 T CB -0.325 68.631 68.868 0.148 0.000 0.863 193 T HN 0.516 nan 8.240 nan 0.000 0.428 194 E N 0.447 120.676 120.200 0.048 0.000 2.118 194 E HA -0.061 4.289 4.350 0.000 0.000 0.195 194 E C 2.205 178.782 176.600 -0.040 0.000 0.992 194 E CA 0.763 57.227 56.400 0.106 0.000 0.804 194 E CB -0.227 29.592 29.700 0.198 0.000 0.741 194 E HN 0.386 nan 8.360 nan 0.000 0.458 195 L N 0.096 121.113 121.223 -0.342 0.000 2.109 195 L HA -0.146 4.194 4.340 0.000 0.000 0.207 195 L C 2.326 179.117 176.870 -0.132 0.000 1.086 195 L CA 0.513 55.123 54.840 -0.383 0.000 0.760 195 L CB -0.051 41.729 42.059 -0.465 0.000 0.910 195 L HN 0.056 nan 8.230 nan 0.000 0.437 196 V N -0.217 119.487 119.914 -0.350 0.000 2.270 196 V HA -0.201 3.919 4.120 0.000 0.000 0.245 196 V C 2.620 178.317 176.094 -0.661 0.000 1.043 196 V CA 1.950 63.895 62.300 -0.592 0.000 1.014 196 V CB -1.287 30.020 31.823 -0.860 0.000 0.645 196 V HN 0.569 nan 8.190 nan 0.000 0.447 197 G N -1.080 107.194 108.800 -0.876 0.000 2.624 197 G HA2 -0.390 3.570 3.960 0.000 0.000 0.221 197 G HA3 -0.390 3.570 3.960 0.000 0.000 0.221 197 G C 1.400 176.185 174.900 -0.191 0.000 1.169 197 G CA 1.403 46.058 45.100 -0.742 0.000 0.771 197 G HN 0.678 nan 8.290 nan 0.000 0.598 198 W N 1.240 122.478 121.300 -0.103 0.000 2.409 198 W HA 0.026 4.686 4.660 -0.000 0.000 0.299 198 W C 2.757 179.287 176.519 0.019 0.000 1.203 198 W CA 1.966 59.338 57.345 0.045 0.000 1.298 198 W CB -0.331 29.284 29.460 0.257 0.000 1.127 198 W HN 0.113 nan 8.180 nan 0.000 0.528 199 T N 1.918 116.551 114.554 0.130 0.000 2.684 199 T HA -0.249 4.101 4.350 0.000 0.000 0.267 199 T C 1.878 176.548 174.700 -0.051 0.000 1.036 199 T CA 2.092 64.168 62.100 -0.039 0.000 1.148 199 T CB -0.614 68.455 68.868 0.335 0.000 0.863 199 T HN 0.135 nan 8.240 nan 0.000 0.436 200 L N 0.190 121.418 121.223 0.008 0.000 1.976 200 L HA -0.065 4.275 4.340 0.000 0.000 0.209 200 L C 2.520 179.422 176.870 0.054 0.000 1.071 200 L CA 1.373 56.253 54.840 0.067 0.000 0.746 200 L CB -0.547 41.434 42.059 -0.129 0.000 0.890 200 L HN 0.272 nan 8.230 nan 0.000 0.432 201 I N -0.675 119.851 120.570 -0.074 0.000 2.127 201 I HA -0.307 3.863 4.170 0.000 0.000 0.241 201 I C 2.555 178.562 176.117 -0.182 0.000 1.075 201 I CA 1.770 63.031 61.300 -0.065 0.000 1.334 201 I CB -0.669 37.315 38.000 -0.026 0.000 1.040 201 I HN 0.311 nan 8.210 nan 0.000 0.405 202 T N 0.580 114.892 114.554 -0.403 0.000 2.652 202 T HA -0.146 4.204 4.350 0.000 0.000 0.267 202 T C 1.912 176.262 174.700 -0.583 0.000 1.039 202 T CA 1.657 63.414 62.100 -0.572 0.000 1.153 202 T CB -0.879 67.349 68.868 -1.066 0.000 0.863 202 T HN 0.590 nan 8.240 nan 0.000 0.428 203 G N 0.707 109.065 108.800 -0.736 0.000 2.440 203 G HA2 -0.273 3.687 3.960 0.000 0.000 0.218 203 G HA3 -0.273 3.687 3.960 0.000 0.000 0.218 203 G C 1.602 175.991 174.900 -0.852 0.000 1.154 203 G CA 1.083 45.385 45.100 -1.329 0.000 0.767 203 G HN 0.361 nan 8.290 nan 0.000 0.552 204 Q N 0.426 120.135 119.800 -0.151 0.000 2.030 204 Q HA -0.102 4.238 4.340 0.000 0.000 0.204 204 Q C 2.709 178.688 176.000 -0.036 0.000 0.986 204 Q CA 1.853 57.736 55.803 0.133 0.000 0.843 204 Q CB -0.544 28.336 28.738 0.237 0.000 0.904 204 Q HN 0.640 nan 8.270 nan 0.000 0.420 205 Q N -0.221 119.519 119.800 -0.101 0.000 2.197 205 Q HA -0.198 4.142 4.340 0.000 0.000 0.207 205 Q C 1.640 177.566 176.000 -0.123 0.000 0.984 205 Q CA 1.468 57.212 55.803 -0.098 0.000 0.869 205 Q CB -0.136 28.533 28.738 -0.115 0.000 0.906 205 Q HN 0.528 nan 8.270 nan 0.000 0.426 206 D N -0.466 119.811 120.400 -0.205 0.000 2.183 206 D HA -0.090 4.550 4.640 0.000 0.000 0.205 206 D C 1.960 178.203 176.300 -0.095 0.000 0.962 206 D CA 1.222 55.122 54.000 -0.168 0.000 0.849 206 D CB 0.236 40.900 40.800 -0.227 0.000 0.978 206 D HN 0.216 nan 8.370 nan 0.000 0.488 207 S N -0.005 115.657 115.700 -0.064 0.000 2.423 207 S HA -0.147 4.323 4.470 0.000 0.000 0.231 207 S C 1.402 176.003 174.600 0.003 0.000 1.014 207 S CA 0.478 58.676 58.200 -0.003 0.000 0.965 207 S CB -0.510 62.729 63.200 0.064 0.000 0.785 207 S HN 0.243 nan 8.310 nan 0.000 0.495 208 Q N 2.390 122.192 119.800 0.003 0.000 2.516 208 Q HA 0.219 4.559 4.340 0.000 0.000 0.245 208 Q C 0.389 176.378 176.000 -0.018 0.000 0.958 208 Q CA 0.391 56.197 55.803 0.005 0.000 0.959 208 Q CB -0.581 28.165 28.738 0.013 0.000 1.403 208 Q HN 0.761 nan 8.270 nan 0.000 0.405 209 T N 0.000 114.534 114.554 -0.033 0.000 3.816 209 T HA 0.000 4.350 4.350 0.000 0.000 0.228 209 T CA 0.000 62.074 62.100 -0.044 0.000 1.349 209 T CB 0.000 68.834 68.868 -0.056 0.000 0.612 209 T HN 0.000 nan 8.240 nan 0.000 0.658