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 1ct2_1_E DATA FIRST_RESID 16 DATA SEQUENCE ISGGXXXXXX XXXDAIYSSX XXXTGRcSLG FNSTYYFLTA GHcTDXGATT DATA SEQUENCE WWAXXXXXXX XXNSARTTVL GTTSGSXSFX XXXPNNDYGI VRYTNTTIPK DATA SEQUENCE DGTVGGQDIT SAANATVGMA VTRRGSTTXX XXXXXXXXXX GTHSGSVTAL DATA SEQUENCE NATVNYGGGD VVYGMIRTNX XXXXVcPGDS GGPLYSGXXX XTRAIGLTSG DATA SEQUENCE GSGNcSSGGT TFFQPVTEAV AYGVSVY 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.103 176.117 -0.024 0.000 1.063 16 I CA 0.000 61.294 61.300 -0.009 0.000 1.566 16 I CB 0.000 38.009 38.000 0.016 0.000 1.214 17 S N 4.039 119.705 115.700 -0.057 0.000 2.720 17 S HA 0.794 5.264 4.470 0.001 0.000 0.287 17 S C -0.095 174.429 174.600 -0.128 0.000 1.168 17 S CA -0.268 57.886 58.200 -0.076 0.000 0.832 17 S CB 1.291 64.445 63.200 -0.076 0.000 1.166 17 S HN 1.110 nan 8.310 nan 0.000 0.493 18 G N -0.262 108.442 108.800 -0.161 0.000 2.265 18 G HA2 0.497 4.457 3.960 0.001 0.000 0.240 18 G HA3 0.497 4.457 3.960 0.001 0.000 0.240 18 G C 0.779 175.555 174.900 -0.205 0.000 1.270 18 G CA 0.457 45.405 45.100 -0.253 0.000 0.901 18 G HN 1.939 nan 8.290 nan 0.000 0.507 30 A N 0.883 123.643 122.820 -0.100 0.000 2.462 30 A HA 0.612 4.933 4.320 0.001 0.000 0.243 30 A C 0.319 177.791 177.584 -0.186 0.000 1.076 30 A CA -0.005 51.922 52.037 -0.183 0.000 0.773 30 A CB -0.119 18.776 19.000 -0.176 0.000 1.010 30 A HN 0.499 nan 8.150 nan 0.000 0.493 31 I N -1.249 119.159 120.570 -0.270 0.000 2.686 31 I HA 0.715 4.886 4.170 0.001 0.000 0.295 31 I C -1.710 174.443 176.117 0.059 0.000 1.114 31 I CA -0.907 60.382 61.300 -0.018 0.000 1.038 31 I CB 1.960 39.896 38.000 -0.107 0.000 1.238 31 I HN 0.534 nan 8.210 nan 0.000 0.420 32 Y N 3.339 123.939 120.300 0.500 0.000 2.409 32 Y HA 0.657 5.208 4.550 0.003 0.000 0.343 32 Y C 0.628 176.721 175.900 0.321 0.000 0.973 32 Y CA -0.496 57.839 58.100 0.393 0.000 1.064 32 Y CB 2.257 40.873 38.460 0.261 0.000 1.207 32 Y HN 0.816 nan 8.280 nan 0.000 0.452 33 S N 0.430 116.164 115.700 0.056 0.000 2.776 33 S HA 0.716 5.187 4.470 0.001 0.000 0.306 33 S C 0.034 174.640 174.600 0.011 0.000 1.114 33 S CA -0.556 57.386 58.200 -0.431 0.000 0.973 33 S CB 0.909 63.490 63.200 -1.030 0.000 1.250 33 S HN 0.679 nan 8.310 nan 0.000 0.549 40 G N 0.985 109.810 108.800 0.041 0.000 2.510 40 G HA2 0.608 4.569 3.960 0.001 0.000 0.277 40 G HA3 0.608 4.569 3.960 0.001 0.000 0.277 40 G C -2.042 172.933 174.900 0.124 0.000 1.223 40 G CA -0.505 44.645 45.100 0.084 0.000 0.887 40 G HN 0.495 nan 8.290 nan 0.000 0.485 41 R N -1.072 119.468 120.500 0.067 0.000 2.599 41 R HA 0.731 5.071 4.340 0.001 0.000 0.295 41 R C -0.963 175.322 176.300 -0.025 0.000 0.963 41 R CA -0.374 55.688 56.100 -0.063 0.000 0.883 41 R CB 1.574 31.736 30.300 -0.230 0.000 1.171 41 R HN 0.684 nan 8.270 nan 0.000 0.450 42 c N 0.464 119.049 118.600 -0.025 0.000 3.277 42 c HA 0.700 5.271 4.570 0.001 0.000 0.367 42 c C -0.648 173.362 174.090 -0.134 0.000 1.949 42 c CA -0.516 55.785 56.329 -0.047 0.000 1.428 42 c CB 2.336 44.837 42.510 -0.015 0.000 2.409 42 c HN 0.874 nan 8.230 nan 0.000 0.460 43 S N 0.080 115.691 115.700 -0.148 0.000 2.568 43 S HA 0.630 5.100 4.470 0.001 0.000 0.293 43 S C -0.987 173.469 174.600 -0.240 0.000 1.089 43 S CA -0.379 57.714 58.200 -0.179 0.000 0.945 43 S CB 1.390 64.517 63.200 -0.122 0.000 1.077 43 S HN 0.599 nan 8.310 nan 0.000 0.485 44 L N 2.453 123.491 121.223 -0.309 0.000 2.416 44 L HA 0.465 4.806 4.340 0.001 0.000 0.272 44 L C 1.227 177.936 176.870 -0.268 0.000 1.161 44 L CA 0.262 54.865 54.840 -0.394 0.000 0.845 44 L CB 0.487 42.237 42.059 -0.514 0.000 1.119 44 L HN 0.878 nan 8.230 nan 0.000 0.464 45 G N 4.091 112.781 108.800 -0.184 0.000 2.670 45 G HA2 0.078 4.038 3.960 0.001 0.000 0.219 45 G HA3 0.078 4.038 3.960 0.001 0.000 0.219 45 G C -0.382 174.177 174.900 -0.567 0.000 1.342 45 G CA 0.036 44.959 45.100 -0.295 0.000 0.902 45 G HN 0.440 nan 8.290 nan 0.000 0.553 46 F N 0.190 120.178 119.950 0.063 0.000 2.588 46 F HA 0.445 4.973 4.527 0.001 0.000 0.310 46 F C -0.013 175.863 175.800 0.127 0.000 1.082 46 F CA -1.173 56.851 58.000 0.041 0.000 0.929 46 F CB 1.680 40.696 39.000 0.027 0.000 1.254 46 F HN -0.006 nan 8.300 nan 0.000 0.455 47 N N -0.141 118.730 118.700 0.284 0.000 2.364 47 N HA 0.080 4.821 4.740 0.001 0.000 0.264 47 N C 0.821 176.562 175.510 0.385 0.000 1.263 47 N CA 0.217 53.496 53.050 0.383 0.000 0.959 47 N CB 0.818 39.553 38.487 0.413 0.000 1.204 47 N HN 0.645 nan 8.380 nan 0.000 0.550 48 S N -1.462 114.147 115.700 -0.152 0.000 2.711 48 S HA -0.045 4.425 4.470 0.001 0.000 0.237 48 S C 0.419 174.885 174.600 -0.223 0.000 0.971 48 S CA 0.188 58.278 58.200 -0.183 0.000 0.964 48 S CB -0.716 62.447 63.200 -0.062 0.000 0.775 48 S HN 0.398 nan 8.310 nan 0.000 0.540 49 T N 2.533 116.945 114.554 -0.236 0.000 2.744 49 T HA 0.432 4.782 4.350 0.001 0.000 0.291 49 T C -0.879 173.639 174.700 -0.304 0.000 0.957 49 T CA -0.295 61.684 62.100 -0.202 0.000 1.002 49 T CB 0.246 69.058 68.868 -0.093 0.000 0.919 49 T HN 0.272 nan 8.240 nan 0.000 0.468 50 Y N 2.499 122.724 120.300 -0.125 0.000 2.334 50 Y HA 0.572 5.123 4.550 0.001 0.000 0.328 50 Y C -0.193 175.737 175.900 0.050 0.000 1.130 50 Y CA -0.528 57.608 58.100 0.060 0.000 1.163 50 Y CB 0.982 39.469 38.460 0.046 0.000 1.207 50 Y HN 0.597 nan 8.280 nan 0.000 0.471 51 Y N 1.595 122.160 120.300 0.443 0.000 2.715 51 Y HA 0.600 5.151 4.550 0.002 0.000 0.331 51 Y C -1.009 175.049 175.900 0.263 0.000 1.197 51 Y CA -1.769 56.428 58.100 0.162 0.000 1.079 51 Y CB 1.640 40.076 38.460 -0.040 0.000 1.298 51 Y HN 0.409 nan 8.280 nan 0.000 0.477 52 F N -0.504 119.514 119.950 0.113 0.000 2.588 52 F HA 0.831 5.358 4.527 -0.000 0.000 0.310 52 F C -2.058 173.733 175.800 -0.016 0.000 1.082 52 F CA -1.518 56.516 58.000 0.057 0.000 0.929 52 F CB 0.779 39.737 39.000 -0.071 0.000 1.254 52 F HN 0.245 nan 8.300 nan 0.000 0.455 53 L N 2.435 123.841 121.223 0.306 0.000 2.360 53 L HA 0.795 5.136 4.340 0.001 0.000 0.271 53 L C 0.267 177.262 176.870 0.209 0.000 1.057 53 L CA -0.484 54.478 54.840 0.203 0.000 0.803 53 L CB 1.849 44.065 42.059 0.263 0.000 1.207 53 L HN 1.024 nan 8.230 nan 0.000 0.445 54 T N 0.311 114.926 114.554 0.102 0.000 2.648 54 T HA 0.611 4.962 4.350 0.001 0.000 0.304 54 T C -1.334 173.364 174.700 -0.004 0.000 1.312 54 T CA -0.116 61.988 62.100 0.005 0.000 1.023 54 T CB 1.312 70.110 68.868 -0.118 0.000 1.612 54 T HN 0.669 nan 8.240 nan 0.000 0.487 55 A N 0.195 122.941 122.820 -0.123 0.000 2.425 55 A HA 0.556 4.877 4.320 0.001 0.000 0.249 55 A C 1.567 179.022 177.584 -0.215 0.000 1.084 55 A CA 0.450 52.370 52.037 -0.195 0.000 0.781 55 A CB -0.172 18.510 19.000 -0.530 0.000 1.019 55 A HN 1.112 nan 8.150 nan 0.000 0.490 56 G N 0.506 109.249 108.800 -0.095 0.000 2.422 56 G HA2 -0.214 3.746 3.960 0.001 0.000 0.218 56 G HA3 -0.214 3.746 3.960 0.001 0.000 0.218 56 G C 1.215 176.002 174.900 -0.189 0.000 1.140 56 G CA 1.180 46.265 45.100 -0.025 0.000 0.775 56 G HN 1.045 nan 8.290 nan 0.000 0.545 57 H N -0.935 117.809 119.070 -0.544 0.000 2.546 57 H HA 0.049 4.606 4.556 0.001 0.000 0.277 57 H C 1.942 177.087 175.328 -0.304 0.000 1.004 57 H CA 1.033 56.557 56.048 -0.872 0.000 1.231 57 H CB -0.635 28.203 29.762 -1.539 0.000 1.382 57 H HN 0.317 nan 8.280 nan 0.000 0.580 58 c N 1.439 119.777 118.600 -0.436 0.000 2.507 58 c HA -0.021 4.550 4.570 0.001 0.000 0.280 58 c C 2.954 177.204 174.090 0.266 0.000 1.345 58 c CA 1.168 57.473 56.329 -0.041 0.000 1.736 58 c CB -0.425 42.047 42.510 -0.062 0.000 2.060 58 c HN 0.812 nan 8.230 nan 0.000 0.498 59 T N -1.138 113.520 114.554 0.173 0.000 3.023 59 T HA -0.045 4.306 4.350 0.001 0.000 0.266 59 T C 0.390 175.202 174.700 0.187 0.000 1.093 59 T CA 0.695 62.973 62.100 0.298 0.000 1.129 59 T CB -0.299 68.661 68.868 0.154 0.000 0.899 59 T HN 0.507 nan 8.240 nan 0.000 0.491 63 A N 0.474 123.302 122.820 0.013 0.000 2.317 63 A HA 0.788 5.109 4.320 0.001 0.000 0.327 63 A C 1.084 178.623 177.584 -0.075 0.000 1.178 63 A CA 0.596 52.572 52.037 -0.102 0.000 0.817 63 A CB 1.219 20.115 19.000 -0.174 0.000 1.189 63 A HN 0.700 nan 8.150 nan 0.000 0.489 64 T N -1.004 113.450 114.554 -0.166 0.000 3.205 64 T HA 0.200 4.550 4.350 0.001 0.000 0.238 64 T C 0.729 175.309 174.700 -0.200 0.000 0.974 64 T CA 1.033 63.066 62.100 -0.112 0.000 1.246 64 T CB -0.401 68.422 68.868 -0.076 0.000 1.007 64 T HN 0.512 nan 8.240 nan 0.000 0.414 65 T N 1.624 115.954 114.554 -0.373 0.000 2.902 65 T HA 0.562 4.912 4.350 0.001 0.000 0.283 65 T C -1.559 172.593 174.700 -0.913 0.000 1.009 65 T CA -0.529 61.214 62.100 -0.594 0.000 1.051 65 T CB 1.017 69.405 68.868 -0.799 0.000 0.999 65 T HN 0.428 nan 8.240 nan 0.000 0.474 66 W N 1.217 122.176 121.300 -0.569 0.000 2.736 66 W HA 0.617 5.278 4.660 0.002 0.000 0.335 66 W C -0.847 175.460 176.519 -0.353 0.000 1.059 66 W CA -0.753 56.445 57.345 -0.245 0.000 1.226 66 W CB 1.252 30.739 29.460 0.045 0.000 1.416 66 W HN 0.484 nan 8.180 nan 0.000 0.505 67 W N 1.282 122.800 121.300 0.362 0.000 2.799 67 W HA 0.718 5.376 4.660 -0.002 0.000 0.349 67 W C -0.002 176.718 176.519 0.335 0.000 1.100 67 W CA -1.452 56.053 57.345 0.267 0.000 1.174 67 W CB 1.406 30.951 29.460 0.143 0.000 1.427 67 W HN 0.424 nan 8.180 nan 0.000 0.547 79 S N -0.886 114.195 115.700 -1.033 0.000 2.442 79 S HA -0.035 4.435 4.470 0.001 0.000 0.236 79 S C 1.583 175.865 174.600 -0.530 0.000 1.007 79 S CA 0.999 58.582 58.200 -1.029 0.000 0.965 79 S CB -0.478 62.399 63.200 -0.537 0.000 0.773 79 S HN 0.876 nan 8.310 nan 0.000 0.504 80 A N 0.815 123.409 122.820 -0.377 0.000 2.208 80 A HA 0.366 4.686 4.320 0.001 0.000 0.209 80 A C 0.979 178.345 177.584 -0.363 0.000 1.161 80 A CA 0.047 51.913 52.037 -0.286 0.000 0.782 80 A CB -0.473 18.418 19.000 -0.182 0.000 0.816 80 A HN 0.340 nan 8.150 nan 0.000 0.477 81 R N -0.887 119.333 120.500 -0.466 0.000 3.333 81 R HA -0.140 4.201 4.340 0.001 0.000 0.256 81 R C 0.939 176.966 176.300 -0.453 0.000 1.010 81 R CA 1.226 56.845 56.100 -0.801 0.000 0.680 81 R CB -2.777 26.695 30.300 -1.379 0.000 1.102 81 R HN 0.781 nan 8.270 nan 0.000 0.440 82 T N -7.101 107.393 114.554 -0.101 0.000 2.969 82 T HA 0.154 4.504 4.350 0.001 0.000 0.250 82 T C 0.676 175.482 174.700 0.178 0.000 1.021 82 T CA 0.398 62.516 62.100 0.030 0.000 1.003 82 T CB 0.634 69.495 68.868 -0.011 0.000 1.040 82 T HN 0.119 nan 8.240 nan 0.000 0.492 83 T N 3.227 117.930 114.554 0.247 0.000 2.770 83 T HA 0.615 4.965 4.350 0.001 0.000 0.297 83 T C -0.213 174.708 174.700 0.368 0.000 0.997 83 T CA -0.483 61.767 62.100 0.251 0.000 0.949 83 T CB 1.403 70.376 68.868 0.174 0.000 0.941 83 T HN 0.140 nan 8.240 nan 0.000 0.457 84 V N 5.134 125.205 119.914 0.262 0.000 2.732 84 V HA 0.306 4.426 4.120 0.001 0.000 0.297 84 V C 1.034 177.186 176.094 0.097 0.000 1.060 84 V CA -0.267 62.072 62.300 0.064 0.000 1.038 84 V CB 1.251 33.059 31.823 -0.025 0.000 1.003 84 V HN 0.827 nan 8.190 nan 0.000 0.481 85 L N 1.969 123.234 121.223 0.069 0.000 2.453 85 L HA 0.602 4.943 4.340 0.001 0.000 0.190 85 L C 1.074 178.037 176.870 0.154 0.000 1.093 85 L CA 1.057 56.025 54.840 0.212 0.000 0.834 85 L CB 0.273 42.500 42.059 0.279 0.000 1.090 85 L HN 0.878 nan 8.230 nan 0.000 0.489 86 G N -1.171 107.651 108.800 0.038 0.000 2.348 86 G HA2 0.371 4.331 3.960 0.001 0.000 0.296 86 G HA3 0.371 4.331 3.960 0.001 0.000 0.296 86 G C -1.528 173.343 174.900 -0.047 0.000 1.258 86 G CA -0.351 44.728 45.100 -0.035 0.000 0.868 86 G HN -0.150 nan 8.290 nan 0.000 0.488 87 T N 0.687 115.204 114.554 -0.062 0.000 2.893 87 T HA 0.603 4.954 4.350 0.001 0.000 0.291 87 T C -0.100 174.596 174.700 -0.007 0.000 1.028 87 T CA -0.357 61.731 62.100 -0.020 0.000 0.995 87 T CB 1.594 70.432 68.868 -0.050 0.000 1.051 87 T HN 0.589 nan 8.240 nan 0.000 0.470 88 T N 2.301 116.905 114.554 0.084 0.000 2.908 88 T HA 0.100 4.451 4.350 0.001 0.000 0.301 88 T C 0.996 175.687 174.700 -0.015 0.000 1.019 88 T CA 0.034 62.167 62.100 0.055 0.000 1.152 88 T CB 0.412 69.374 68.868 0.157 0.000 0.966 88 T HN 0.574 nan 8.240 nan 0.000 0.540 89 S N 1.446 117.102 115.700 -0.072 0.000 2.520 89 S HA 0.427 4.897 4.470 0.001 0.000 0.219 89 S C 0.847 175.381 174.600 -0.111 0.000 1.028 89 S CA -0.128 58.032 58.200 -0.066 0.000 0.921 89 S CB 0.693 63.880 63.200 -0.021 0.000 0.844 89 S HN 0.997 nan 8.310 nan 0.000 0.495 90 G N 0.192 108.908 108.800 -0.140 0.000 2.667 90 G HA2 0.569 4.529 3.960 0.001 0.000 0.294 90 G HA3 0.569 4.529 3.960 0.001 0.000 0.294 90 G C -1.222 173.710 174.900 0.054 0.000 1.467 90 G CA -0.235 44.828 45.100 -0.061 0.000 0.852 90 G HN 0.093 nan 8.290 nan 0.000 0.521 100 N N -1.412 117.159 118.700 -0.216 0.000 1.823 100 N HA -0.119 4.622 4.740 0.001 0.000 0.214 100 N C 0.294 175.842 175.510 0.063 0.000 0.706 100 N CA 1.990 55.061 53.050 0.035 0.000 4.239 100 N CB -1.378 37.141 38.487 0.054 0.000 0.705 100 N HN 0.573 nan 8.380 nan 0.000 0.239 101 N N 1.194 119.891 118.700 -0.004 0.000 2.741 101 N HA 0.396 5.137 4.740 0.001 0.000 0.310 101 N C -1.031 174.541 175.510 0.103 0.000 1.295 101 N CA -0.135 52.929 53.050 0.023 0.000 0.893 101 N CB 0.902 39.267 38.487 -0.202 0.000 1.247 101 N HN 0.218 nan 8.380 nan 0.000 0.596 102 D N -0.047 120.447 120.400 0.158 0.000 2.714 102 D HA 0.193 4.833 4.640 0.001 0.000 0.264 102 D C -1.631 174.818 176.300 0.249 0.000 1.231 102 D CA -0.187 53.990 54.000 0.295 0.000 0.802 102 D CB -0.282 40.779 40.800 0.435 0.000 1.319 102 D HN 0.451 nan 8.370 nan 0.000 0.528 103 Y N -1.032 119.382 120.300 0.190 0.000 2.597 103 Y HA 0.878 5.428 4.550 0.000 0.000 0.340 103 Y C -0.295 175.709 175.900 0.174 0.000 1.097 103 Y CA -1.332 56.859 58.100 0.152 0.000 1.037 103 Y CB 1.281 39.828 38.460 0.146 0.000 1.305 103 Y HN 0.054 nan 8.280 nan 0.000 0.463 104 G N 1.089 110.118 108.800 0.382 0.000 2.692 104 G HA2 0.634 4.594 3.960 0.001 0.000 0.291 104 G HA3 0.634 4.594 3.960 0.001 0.000 0.291 104 G C -2.420 172.541 174.900 0.102 0.000 1.423 104 G CA -0.983 44.257 45.100 0.233 0.000 0.843 104 G HN 1.025 nan 8.290 nan 0.000 0.486 105 I N 0.240 120.720 120.570 -0.151 0.000 2.686 105 I HA 0.691 4.861 4.170 0.001 0.000 0.295 105 I C -1.262 174.603 176.117 -0.420 0.000 1.114 105 I CA -1.005 60.080 61.300 -0.358 0.000 1.038 105 I CB 2.291 39.869 38.000 -0.703 0.000 1.238 105 I HN 0.336 nan 8.210 nan 0.000 0.420 106 V N 7.031 126.557 119.914 -0.646 0.000 2.540 106 V HA 0.497 4.617 4.120 0.001 0.000 0.302 106 V C -0.138 175.647 176.094 -0.514 0.000 1.035 106 V CA -0.695 61.161 62.300 -0.741 0.000 0.873 106 V CB 1.775 32.665 31.823 -1.554 0.000 0.992 106 V HN 0.698 nan 8.190 nan 0.000 0.428 107 R N 3.064 123.409 120.500 -0.258 0.000 2.265 107 R HA 0.360 4.701 4.340 0.001 0.000 0.314 107 R C -1.195 174.950 176.300 -0.257 0.000 1.053 107 R CA -0.478 55.432 56.100 -0.317 0.000 0.931 107 R CB 0.503 30.645 30.300 -0.264 0.000 1.024 107 R HN 0.644 nan 8.270 nan 0.000 0.457 108 Y N 2.196 122.389 120.300 -0.178 0.000 2.526 108 Y HA -0.028 4.522 4.550 -0.000 0.000 0.330 108 Y C 1.559 177.422 175.900 -0.061 0.000 1.156 108 Y CA 0.879 58.957 58.100 -0.037 0.000 1.419 108 Y CB 1.513 39.995 38.460 0.036 0.000 1.250 108 Y HN 0.705 nan 8.280 nan 0.000 0.540 109 T N -1.857 112.782 114.554 0.143 0.000 2.975 109 T HA 0.084 4.434 4.350 0.001 0.000 0.257 109 T C 0.332 175.080 174.700 0.080 0.000 1.003 109 T CA -0.394 61.745 62.100 0.065 0.000 0.932 109 T CB 0.027 68.902 68.868 0.012 0.000 1.087 109 T HN 0.425 nan 8.240 nan 0.000 0.512 110 N N 3.064 121.848 118.700 0.141 0.000 2.406 110 N HA 0.104 4.845 4.740 0.001 0.000 0.251 110 N C 1.268 176.800 175.510 0.037 0.000 1.069 110 N CA 0.388 53.498 53.050 0.100 0.000 0.947 110 N CB 1.691 40.266 38.487 0.148 0.000 1.111 110 N HN 0.441 nan 8.380 nan 0.000 0.497 111 T N -0.710 113.848 114.554 0.008 0.000 3.023 111 T HA -0.097 4.254 4.350 0.001 0.000 0.266 111 T C 1.552 176.217 174.700 -0.059 0.000 1.093 111 T CA 1.505 63.587 62.100 -0.030 0.000 1.129 111 T CB -0.212 68.646 68.868 -0.016 0.000 0.899 111 T HN 0.523 nan 8.240 nan 0.000 0.491 112 T N -0.831 113.700 114.554 -0.039 0.000 3.023 112 T HA 0.362 4.712 4.350 0.001 0.000 0.249 112 T C 0.839 175.503 174.700 -0.061 0.000 1.050 112 T CA -0.536 61.537 62.100 -0.046 0.000 1.088 112 T CB -0.580 68.276 68.868 -0.019 0.000 0.946 112 T HN 0.453 nan 8.240 nan 0.000 0.480 113 I N 4.093 124.632 120.570 -0.051 0.000 2.752 113 I HA 0.182 4.352 4.170 0.001 0.000 0.289 113 I C -2.317 173.723 176.117 -0.128 0.000 1.197 113 I CA -2.293 58.976 61.300 -0.052 0.000 1.432 113 I CB 0.882 38.887 38.000 0.008 0.000 1.359 113 I HN 0.077 nan 8.210 nan 0.000 0.571 114 P HA 0.119 nan 4.420 nan 0.000 0.271 114 P C -1.554 175.655 177.300 -0.152 0.000 1.216 114 P CA -0.058 62.969 63.100 -0.122 0.000 0.771 114 P CB 0.329 31.989 31.700 -0.067 0.000 0.864 115 K N 2.284 122.560 120.400 -0.207 0.000 2.533 115 K HA 0.230 4.551 4.320 0.001 0.000 0.207 115 K C -0.666 175.942 176.600 0.013 0.000 1.052 115 K CA -0.447 55.739 56.287 -0.170 0.000 1.030 115 K CB 0.313 32.558 32.500 -0.425 0.000 1.522 115 K HN 0.357 nan 8.250 nan 0.000 0.543 116 D N 1.044 121.442 120.400 -0.003 0.000 2.424 116 D HA -0.005 4.636 4.640 0.001 0.000 0.244 116 D C 0.949 177.203 176.300 -0.076 0.000 1.134 116 D CA 0.243 54.242 54.000 -0.003 0.000 0.881 116 D CB 1.324 42.107 40.800 -0.029 0.000 1.191 116 D HN 0.573 nan 8.370 nan 0.000 0.445 117 G N 1.460 110.160 108.800 -0.166 0.000 3.581 117 G HA2 0.257 4.217 3.960 0.001 0.000 0.255 117 G HA3 0.257 4.217 3.960 0.001 0.000 0.255 117 G C 0.465 175.240 174.900 -0.207 0.000 1.121 117 G CA -0.168 44.657 45.100 -0.459 0.000 1.739 117 G HN 0.505 nan 8.290 nan 0.000 0.646 118 T N -3.685 110.788 114.554 -0.135 0.000 2.716 118 T HA 0.612 4.963 4.350 0.001 0.000 0.286 118 T C -1.051 173.562 174.700 -0.145 0.000 1.052 118 T CA -0.783 61.245 62.100 -0.120 0.000 1.024 118 T CB 2.434 71.243 68.868 -0.098 0.000 1.349 118 T HN 0.047 nan 8.240 nan 0.000 0.525 119 V N 1.834 121.615 119.914 -0.221 0.000 2.340 119 V HA 0.648 4.769 4.120 0.001 0.000 0.277 119 V C 1.228 177.200 176.094 -0.203 0.000 1.017 119 V CA 0.447 62.572 62.300 -0.292 0.000 0.820 119 V CB -0.121 31.341 31.823 -0.602 0.000 1.028 119 V HN 1.606 nan 8.190 nan 0.000 0.436 120 G N 4.925 113.650 108.800 -0.125 0.000 2.561 120 G HA2 -0.229 3.731 3.960 0.001 0.000 0.289 120 G HA3 -0.229 3.731 3.960 0.001 0.000 0.289 120 G C 1.040 175.899 174.900 -0.068 0.000 1.169 120 G CA 0.508 45.564 45.100 -0.073 0.000 0.980 120 G HN 1.265 nan 8.290 nan 0.000 0.550 121 G N -0.061 108.710 108.800 -0.048 0.000 2.623 121 G HA2 0.322 4.282 3.960 0.001 0.000 0.214 121 G HA3 0.322 4.282 3.960 0.001 0.000 0.214 121 G C 0.912 175.781 174.900 -0.051 0.000 1.138 121 G CA 1.411 46.488 45.100 -0.038 0.000 0.794 121 G HN 0.866 nan 8.290 nan 0.000 0.535 122 Q N 1.599 121.350 119.800 -0.082 0.000 2.262 122 Q HA 0.195 4.536 4.340 0.001 0.000 0.272 122 Q C -0.611 175.316 176.000 -0.121 0.000 1.076 122 Q CA -0.333 55.412 55.803 -0.097 0.000 0.905 122 Q CB 0.530 29.179 28.738 -0.147 0.000 1.182 122 Q HN 0.154 nan 8.270 nan 0.000 0.390 123 D N 3.382 123.744 120.400 -0.063 0.000 2.414 123 D HA 0.149 4.790 4.640 0.001 0.000 0.242 123 D C -0.593 175.672 176.300 -0.059 0.000 1.129 123 D CA -0.012 53.954 54.000 -0.056 0.000 0.885 123 D CB 0.538 41.324 40.800 -0.024 0.000 1.198 123 D HN 0.478 nan 8.370 nan 0.000 0.437 124 I N 2.832 123.364 120.570 -0.064 0.000 2.436 124 I HA 0.139 4.309 4.170 0.001 0.000 0.289 124 I C 1.211 177.297 176.117 -0.052 0.000 1.010 124 I CA -0.293 60.975 61.300 -0.053 0.000 1.098 124 I CB 1.391 39.366 38.000 -0.042 0.000 1.266 124 I HN 0.592 nan 8.210 nan 0.000 0.434 125 T N 0.534 115.067 114.554 -0.036 0.000 2.975 125 T HA 0.261 4.611 4.350 0.001 0.000 0.261 125 T C 0.443 175.126 174.700 -0.029 0.000 0.984 125 T CA 0.259 62.346 62.100 -0.020 0.000 0.911 125 T CB 0.311 69.177 68.868 -0.003 0.000 1.127 125 T HN 0.638 nan 8.240 nan 0.000 0.514 126 S N -0.079 115.589 115.700 -0.055 0.000 2.661 126 S HA 0.803 5.274 4.470 0.001 0.000 0.268 126 S C -1.465 173.070 174.600 -0.108 0.000 1.162 126 S CA -0.616 57.545 58.200 -0.064 0.000 0.817 126 S CB 1.140 64.318 63.200 -0.037 0.000 1.141 126 S HN 0.922 nan 8.310 nan 0.000 0.477 127 A N 0.083 122.838 122.820 -0.108 0.000 2.356 127 A HA 1.042 5.362 4.320 0.001 0.000 0.323 127 A C -0.107 177.430 177.584 -0.078 0.000 1.119 127 A CA -0.455 51.502 52.037 -0.134 0.000 0.790 127 A CB 1.197 20.100 19.000 -0.162 0.000 1.273 127 A HN 2.156 nan 8.150 nan 0.000 0.452 128 A N 1.185 123.966 122.820 -0.065 0.000 2.593 128 A HA 0.740 5.061 4.320 0.001 0.000 0.290 128 A C -1.097 176.471 177.584 -0.027 0.000 1.126 128 A CA -0.845 51.169 52.037 -0.038 0.000 0.695 128 A CB 0.997 19.981 19.000 -0.026 0.000 1.290 128 A HN 0.720 nan 8.150 nan 0.000 0.414 129 N N 0.691 119.381 118.700 -0.016 0.000 2.498 129 N HA 0.525 5.265 4.740 0.001 0.000 0.287 129 N C 0.157 175.665 175.510 -0.002 0.000 1.097 129 N CA 0.233 53.280 53.050 -0.005 0.000 0.973 129 N CB 1.757 40.243 38.487 -0.001 0.000 1.153 129 N HN 0.890 nan 8.380 nan 0.000 0.472 130 A N 1.249 124.073 122.820 0.007 0.000 2.425 130 A HA 0.452 4.773 4.320 0.001 0.000 0.242 130 A C 0.464 178.051 177.584 0.005 0.000 1.077 130 A CA -0.020 52.018 52.037 0.001 0.000 0.781 130 A CB 0.010 19.016 19.000 0.010 0.000 1.020 130 A HN 0.694 nan 8.150 nan 0.000 0.494 131 T N -1.449 113.103 114.554 -0.004 0.000 2.909 131 T HA 0.536 4.887 4.350 0.001 0.000 0.299 131 T C -0.472 174.227 174.700 -0.003 0.000 1.073 131 T CA -0.759 61.342 62.100 0.000 0.000 0.999 131 T CB 0.882 69.748 68.868 -0.004 0.000 1.098 131 T HN 0.630 nan 8.240 nan 0.000 0.477 132 V N 2.400 122.316 119.914 0.004 0.000 2.599 132 V HA 0.424 4.544 4.120 0.001 0.000 0.300 132 V C 1.796 177.886 176.094 -0.006 0.000 1.034 132 V CA 1.643 63.944 62.300 0.002 0.000 1.115 132 V CB 0.075 31.903 31.823 0.008 0.000 0.934 132 V HN 1.583 nan 8.190 nan 0.000 0.485 133 G N 4.018 112.810 108.800 -0.013 0.000 2.195 133 G HA2 -0.282 3.678 3.960 0.001 0.000 0.246 133 G HA3 -0.282 3.678 3.960 0.001 0.000 0.246 133 G C 0.281 175.166 174.900 -0.025 0.000 0.984 133 G CA 0.246 45.335 45.100 -0.017 0.000 0.633 133 G HN 0.691 nan 8.290 nan 0.000 0.525 134 M N 1.749 121.331 119.600 -0.030 0.000 2.238 134 M HA 0.558 5.038 4.480 0.001 0.000 0.350 134 M C 0.799 177.064 176.300 -0.058 0.000 1.321 134 M CA 0.369 55.645 55.300 -0.040 0.000 1.097 134 M CB 0.603 33.178 32.600 -0.041 0.000 1.713 134 M HN 0.725 nan 8.290 nan 0.000 0.455 135 A N 5.908 128.692 122.820 -0.060 0.000 2.354 135 A HA 0.559 4.879 4.320 0.001 0.000 0.281 135 A C -0.460 177.055 177.584 -0.114 0.000 1.174 135 A CA -0.568 51.422 52.037 -0.077 0.000 0.828 135 A CB -0.088 18.874 19.000 -0.063 0.000 1.099 135 A HN 0.863 nan 8.150 nan 0.000 0.516 136 V N 0.210 120.033 119.914 -0.153 0.000 3.126 136 V HA 0.967 5.088 4.120 0.001 0.000 0.314 136 V C -0.232 175.685 176.094 -0.294 0.000 1.138 136 V CA -0.609 61.552 62.300 -0.233 0.000 1.034 136 V CB 1.749 33.417 31.823 -0.259 0.000 1.075 136 V HN 0.762 nan 8.190 nan 0.000 0.442 137 T N 1.709 115.986 114.554 -0.462 0.000 2.933 137 T HA 0.633 4.984 4.350 0.001 0.000 0.305 137 T C -0.835 173.618 174.700 -0.411 0.000 1.092 137 T CA -0.553 61.244 62.100 -0.504 0.000 1.008 137 T CB 1.901 70.229 68.868 -0.899 0.000 1.102 137 T HN 1.022 nan 8.240 nan 0.000 0.469 138 R N 1.618 122.055 120.500 -0.104 0.000 2.670 138 R HA 0.718 5.058 4.340 0.001 0.000 0.289 138 R C -1.018 175.391 176.300 0.181 0.000 0.965 138 R CA -0.898 55.263 56.100 0.103 0.000 0.899 138 R CB 1.580 32.016 30.300 0.226 0.000 1.173 138 R HN 0.621 nan 8.270 nan 0.000 0.456 139 R N 1.991 122.615 120.500 0.206 0.000 2.561 139 R HA 0.547 4.887 4.340 0.001 0.000 0.297 139 R C -1.369 174.980 176.300 0.081 0.000 0.969 139 R CA -0.547 55.643 56.100 0.149 0.000 0.879 139 R CB 2.102 32.481 30.300 0.131 0.000 1.178 139 R HN 0.822 nan 8.270 nan 0.000 0.445 140 G N 0.012 108.855 108.800 0.072 0.000 2.660 140 G HA2 0.212 4.172 3.960 0.001 0.000 0.294 140 G HA3 0.212 4.172 3.960 0.001 0.000 0.294 140 G C 0.287 175.194 174.900 0.012 0.000 1.369 140 G CA -0.418 44.698 45.100 0.027 0.000 0.912 140 G HN 0.609 nan 8.290 nan 0.000 0.479 141 S N -0.606 115.080 115.700 -0.023 0.000 2.481 141 S HA -0.044 4.427 4.470 0.001 0.000 0.231 141 S C 1.680 176.279 174.600 -0.003 0.000 0.996 141 S CA 1.893 60.076 58.200 -0.027 0.000 0.942 141 S CB -0.028 63.128 63.200 -0.074 0.000 0.768 141 S HN 0.429 nan 8.310 nan 0.000 0.520 142 T N 1.964 116.520 114.554 0.004 0.000 2.925 142 T HA 0.137 4.487 4.350 0.001 0.000 0.245 142 T C 1.178 175.902 174.700 0.040 0.000 1.025 142 T CA 1.195 63.305 62.100 0.016 0.000 1.149 142 T CB -0.270 68.600 68.868 0.003 0.000 0.866 142 T HN 0.773 nan 8.240 nan 0.000 0.437 157 T N 1.740 116.327 114.554 0.055 0.000 2.767 157 T HA 0.694 5.045 4.350 0.001 0.000 0.284 157 T C -0.923 173.675 174.700 -0.170 0.000 0.973 157 T CA -0.114 62.003 62.100 0.030 0.000 0.996 157 T CB 0.589 69.462 68.868 0.009 0.000 0.927 157 T HN 0.437 nan 8.240 nan 0.000 0.456 158 H N 0.891 119.969 119.070 0.014 0.000 2.851 158 H HA 0.527 5.083 4.556 0.001 0.000 0.372 158 H C -0.607 174.697 175.328 -0.039 0.000 1.158 158 H CA -0.713 55.334 56.048 -0.003 0.000 1.159 158 H CB 2.284 32.055 29.762 0.016 0.000 1.757 158 H HN 0.490 nan 8.280 nan 0.000 0.546 159 S N 0.196 115.922 115.700 0.042 0.000 2.648 159 S HA 0.835 5.306 4.470 0.001 0.000 0.305 159 S C 0.306 174.897 174.600 -0.016 0.000 1.094 159 S CA -0.219 57.960 58.200 -0.036 0.000 0.983 159 S CB 2.429 65.585 63.200 -0.074 0.000 1.101 159 S HN 0.924 nan 8.310 nan 0.000 0.514 160 G N 0.368 109.135 108.800 -0.055 0.000 2.393 160 G HA2 0.542 4.503 3.960 0.001 0.000 0.264 160 G HA3 0.542 4.503 3.960 0.001 0.000 0.264 160 G C -1.664 173.196 174.900 -0.066 0.000 1.221 160 G CA -0.496 44.579 45.100 -0.042 0.000 0.912 160 G HN 0.717 nan 8.290 nan 0.000 0.483 161 S N -1.531 114.135 115.700 -0.057 0.000 2.595 161 S HA 0.656 5.127 4.470 0.001 0.000 0.281 161 S C -0.619 173.945 174.600 -0.060 0.000 1.117 161 S CA -0.517 57.646 58.200 -0.061 0.000 0.873 161 S CB 1.963 65.138 63.200 -0.041 0.000 1.108 161 S HN 0.803 nan 8.310 nan 0.000 0.477 162 V N 2.703 122.582 119.914 -0.059 0.000 2.508 162 V HA 0.233 4.353 4.120 0.001 0.000 0.281 162 V C 1.443 177.525 176.094 -0.020 0.000 1.041 162 V CA 0.396 62.672 62.300 -0.040 0.000 1.016 162 V CB 0.729 32.531 31.823 -0.035 0.000 0.984 162 V HN 1.183 nan 8.190 nan 0.000 0.478 163 T N 1.060 115.607 114.554 -0.012 0.000 3.001 163 T HA 0.628 4.979 4.350 0.001 0.000 0.251 163 T C 0.331 175.040 174.700 0.015 0.000 1.040 163 T CA 0.466 62.562 62.100 -0.005 0.000 0.985 163 T CB 0.525 69.383 68.868 -0.016 0.000 1.011 163 T HN 1.069 nan 8.240 nan 0.000 0.509 164 A N 0.429 123.269 122.820 0.032 0.000 2.597 164 A HA 0.703 5.023 4.320 0.001 0.000 0.292 164 A C -1.870 175.762 177.584 0.081 0.000 1.057 164 A CA -1.005 51.066 52.037 0.056 0.000 0.674 164 A CB 0.715 19.759 19.000 0.072 0.000 1.278 164 A HN 0.298 nan 8.150 nan 0.000 0.416 165 L N 0.404 121.675 121.223 0.081 0.000 2.301 165 L HA 0.596 4.936 4.340 0.001 0.000 0.264 165 L C 0.614 177.544 176.870 0.100 0.000 1.016 165 L CA -0.946 53.949 54.840 0.092 0.000 0.821 165 L CB 1.518 43.616 42.059 0.066 0.000 1.346 165 L HN 0.939 nan 8.230 nan 0.000 0.429 166 N N 0.794 119.559 118.700 0.108 0.000 2.735 166 N HA -0.176 4.565 4.740 0.001 0.000 0.248 166 N C -0.578 174.995 175.510 0.106 0.000 1.083 166 N CA 0.790 53.902 53.050 0.103 0.000 0.703 166 N CB -0.455 38.078 38.487 0.076 0.000 1.005 166 N HN 0.799 nan 8.380 nan 0.000 0.550 167 A N -0.464 122.432 122.820 0.128 0.000 2.340 167 A HA 0.592 4.913 4.320 0.001 0.000 0.268 167 A C 0.477 178.054 177.584 -0.011 0.000 1.100 167 A CA 0.177 52.273 52.037 0.098 0.000 0.803 167 A CB 0.629 19.766 19.000 0.228 0.000 1.043 167 A HN 0.284 nan 8.150 nan 0.000 0.488 168 T N 1.837 116.340 114.554 -0.086 0.000 2.767 168 T HA 0.502 4.852 4.350 0.001 0.000 0.284 168 T C -0.466 173.971 174.700 -0.438 0.000 0.973 168 T CA -0.186 61.781 62.100 -0.222 0.000 0.996 168 T CB 0.782 69.590 68.868 -0.101 0.000 0.927 168 T HN 0.433 nan 8.240 nan 0.000 0.456 169 V N 4.476 124.006 119.914 -0.640 0.000 2.409 169 V HA 0.445 4.565 4.120 0.001 0.000 0.291 169 V C 0.014 175.623 176.094 -0.808 0.000 1.020 169 V CA -1.107 60.671 62.300 -0.870 0.000 0.848 169 V CB 1.541 32.621 31.823 -1.237 0.000 0.990 169 V HN 0.734 nan 8.190 nan 0.000 0.430 170 N N 3.197 121.532 118.700 -0.608 0.000 2.485 170 N HA 0.281 5.021 4.740 0.001 0.000 0.243 170 N C -0.110 175.188 175.510 -0.353 0.000 0.987 170 N CA -0.343 52.453 53.050 -0.425 0.000 0.940 170 N CB 0.792 39.128 38.487 -0.252 0.000 1.122 170 N HN 0.554 nan 8.380 nan 0.000 0.509 171 Y N 2.194 122.412 120.300 -0.137 0.000 2.490 171 Y HA 0.288 4.839 4.550 0.001 0.000 0.281 171 Y C 1.689 177.555 175.900 -0.055 0.000 1.174 171 Y CA 0.460 58.513 58.100 -0.078 0.000 1.295 171 Y CB -0.320 38.125 38.460 -0.025 0.000 1.062 171 Y HN 0.696 nan 8.280 nan 0.000 0.522 172 G N -0.849 107.976 108.800 0.041 0.000 2.730 172 G HA2 0.192 4.153 3.960 0.001 0.000 0.686 172 G HA3 0.192 4.153 3.960 0.001 0.000 0.686 172 G C 0.606 175.521 174.900 0.025 0.000 1.343 172 G CA -0.396 44.715 45.100 0.020 0.000 0.826 172 G HN 0.983 nan 8.290 nan 0.000 0.582 173 G N -1.026 107.780 108.800 0.009 0.000 2.203 173 G HA2 0.356 4.316 3.960 0.001 0.000 0.263 173 G HA3 0.356 4.316 3.960 0.001 0.000 0.263 173 G C 1.999 176.897 174.900 -0.003 0.000 1.012 173 G CA 1.099 46.205 45.100 0.009 0.000 0.749 173 G HN 3.169 nan 8.290 nan 0.000 0.512 174 G N -1.267 107.520 108.800 -0.021 0.000 2.176 174 G HA2 -0.230 3.730 3.960 0.001 0.000 0.253 174 G HA3 -0.230 3.730 3.960 0.001 0.000 0.253 174 G C 0.029 174.881 174.900 -0.080 0.000 0.979 174 G CA 0.542 45.618 45.100 -0.040 0.000 0.641 174 G HN 0.818 nan 8.290 nan 0.000 0.530 175 D N 1.153 121.512 120.400 -0.068 0.000 2.517 175 D HA 0.450 5.091 4.640 0.001 0.000 0.220 175 D C 0.288 176.494 176.300 -0.157 0.000 1.158 175 D CA 0.150 54.073 54.000 -0.129 0.000 0.992 175 D CB 1.071 41.893 40.800 0.038 0.000 1.058 175 D HN 0.200 nan 8.370 nan 0.000 0.516 176 V N 1.777 121.528 119.914 -0.270 0.000 2.459 176 V HA 0.430 4.551 4.120 0.001 0.000 0.295 176 V C 0.425 176.176 176.094 -0.573 0.000 1.029 176 V CA -0.942 61.095 62.300 -0.439 0.000 0.874 176 V CB 1.949 33.498 31.823 -0.457 0.000 0.985 176 V HN 0.238 nan 8.190 nan 0.000 0.438 177 V N 2.463 122.004 119.914 -0.622 0.000 2.628 177 V HA 0.752 4.873 4.120 0.001 0.000 0.306 177 V C -1.285 174.453 176.094 -0.592 0.000 1.045 177 V CA -0.721 61.319 62.300 -0.433 0.000 0.905 177 V CB 1.540 33.309 31.823 -0.090 0.000 0.997 177 V HN 0.670 nan 8.190 nan 0.000 0.436 178 Y N 1.386 121.655 120.300 -0.051 0.000 2.598 178 Y HA 0.781 5.332 4.550 0.001 0.000 0.340 178 Y C 1.256 177.166 175.900 0.017 0.000 1.038 178 Y CA -0.113 57.965 58.100 -0.036 0.000 1.100 178 Y CB 2.008 40.448 38.460 -0.033 0.000 1.281 178 Y HN 1.170 nan 8.280 nan 0.000 0.488 179 G N 1.154 110.071 108.800 0.195 0.000 2.198 179 G HA2 -0.230 3.731 3.960 0.001 0.000 0.260 179 G HA3 -0.230 3.731 3.960 0.001 0.000 0.260 179 G C -0.280 174.713 174.900 0.155 0.000 1.025 179 G CA -0.298 44.893 45.100 0.151 0.000 0.769 179 G HN 0.259 nan 8.290 nan 0.000 0.507 180 M N -0.228 119.463 119.600 0.152 0.000 2.255 180 M HA 0.458 4.938 4.480 0.001 0.000 0.336 180 M C 1.059 177.520 176.300 0.268 0.000 1.135 180 M CA -0.919 54.512 55.300 0.218 0.000 1.145 180 M CB 0.621 33.342 32.600 0.202 0.000 1.473 180 M HN 0.103 nan 8.290 nan 0.000 0.462 181 I N 2.030 122.786 120.570 0.311 0.000 2.371 181 I HA 0.274 4.445 4.170 0.001 0.000 0.290 181 I C 0.651 176.959 176.117 0.319 0.000 1.028 181 I CA -0.301 61.159 61.300 0.268 0.000 1.345 181 I CB 0.602 38.743 38.000 0.235 0.000 1.407 181 I HN 0.546 nan 8.210 nan 0.000 0.501 182 R N 5.046 125.664 120.500 0.197 0.000 2.368 182 R HA 0.590 4.931 4.340 0.001 0.000 0.302 182 R C -0.498 175.786 176.300 -0.027 0.000 1.002 182 R CA -0.202 55.895 56.100 -0.004 0.000 0.929 182 R CB 1.381 31.690 30.300 0.015 0.000 1.073 182 R HN 0.838 nan 8.270 nan 0.000 0.464 183 T N 0.200 114.702 114.554 -0.087 0.000 2.812 183 T HA 0.396 4.746 4.350 0.001 0.000 0.294 183 T C -0.724 173.939 174.700 -0.063 0.000 1.159 183 T CA -1.101 60.982 62.100 -0.029 0.000 1.008 183 T CB 1.439 70.336 68.868 0.048 0.000 1.289 183 T HN 0.693 nan 8.240 nan 0.000 0.514 191 c N 2.346 120.941 118.600 -0.009 0.000 2.411 191 c HA 0.790 5.360 4.570 0.001 0.000 0.358 191 c C -2.340 171.697 174.090 -0.088 0.000 1.349 191 c CA -1.822 54.461 56.329 -0.076 0.000 2.326 191 c CB 0.343 42.760 42.510 -0.154 0.000 2.166 191 c HN 0.676 nan 8.230 nan 0.000 0.609 192 P HA 0.399 nan 4.420 nan 0.000 0.276 192 P C 0.833 178.125 177.300 -0.013 0.000 1.253 192 P CA 2.104 65.192 63.100 -0.019 0.000 0.766 192 P CB 0.528 32.218 31.700 -0.016 0.000 0.845 193 G N 3.423 112.216 108.800 -0.012 0.000 2.278 193 G HA2 -0.192 3.769 3.960 0.001 0.000 0.210 193 G HA3 -0.192 3.769 3.960 0.001 0.000 0.210 193 G C 0.847 175.728 174.900 -0.033 0.000 1.000 193 G CA -0.189 44.896 45.100 -0.025 0.000 0.635 193 G HN 0.431 nan 8.290 nan 0.000 0.495 194 D N 1.241 121.628 120.400 -0.021 0.000 2.347 194 D HA 0.206 4.846 4.640 0.001 0.000 0.213 194 D C 1.431 177.719 176.300 -0.020 0.000 0.985 194 D CA 0.749 54.739 54.000 -0.018 0.000 0.879 194 D CB 0.057 40.852 40.800 -0.009 0.000 0.919 194 D HN 0.338 nan 8.370 nan 0.000 0.526 195 S N -0.604 115.091 115.700 -0.009 0.000 2.573 195 S HA 0.240 4.711 4.470 0.001 0.000 0.297 195 S C 1.575 176.133 174.600 -0.071 0.000 1.280 195 S CA 0.924 59.124 58.200 0.001 0.000 1.061 195 S CB 0.666 63.923 63.200 0.095 0.000 0.812 195 S HN 0.491 nan 8.310 nan 0.000 0.500 196 G N 2.533 111.295 108.800 -0.064 0.000 2.234 196 G HA2 -0.219 3.741 3.960 0.001 0.000 0.260 196 G HA3 -0.219 3.741 3.960 0.001 0.000 0.260 196 G C 0.475 175.344 174.900 -0.050 0.000 0.987 196 G CA 0.090 45.150 45.100 -0.068 0.000 0.625 196 G HN 1.164 nan 8.290 nan 0.000 0.532 197 G N 1.108 109.884 108.800 -0.040 0.000 2.594 197 G HA2 0.512 4.472 3.960 0.001 0.000 0.243 197 G HA3 0.512 4.472 3.960 0.001 0.000 0.243 197 G C -1.604 173.277 174.900 -0.032 0.000 1.229 197 G CA -0.004 45.059 45.100 -0.063 0.000 0.843 197 G HN 0.377 nan 8.290 nan 0.000 0.578 198 P HA 0.221 nan 4.420 nan 0.000 0.275 198 P C -0.827 176.562 177.300 0.148 0.000 1.228 198 P CA -0.478 62.461 63.100 -0.269 0.000 0.786 198 P CB 1.678 32.890 31.700 -0.814 0.000 0.927 199 L N 5.381 126.754 121.223 0.250 0.000 2.319 199 L HA 0.494 4.834 4.340 0.001 0.000 0.281 199 L C -0.895 176.138 176.870 0.271 0.000 1.005 199 L CA -0.744 54.135 54.840 0.065 0.000 0.828 199 L CB 0.473 42.295 42.059 -0.396 0.000 1.227 199 L HN 0.358 nan 8.230 nan 0.000 0.415 200 Y N 1.721 122.050 120.300 0.049 0.000 2.634 200 Y HA 0.828 5.379 4.550 0.001 0.000 0.340 200 Y C -0.723 175.182 175.900 0.008 0.000 1.058 200 Y CA -1.528 56.626 58.100 0.090 0.000 1.081 200 Y CB 1.688 40.247 38.460 0.165 0.000 1.295 200 Y HN 0.422 nan 8.280 nan 0.000 0.487 201 S N 1.631 117.401 115.700 0.116 0.000 2.496 201 S HA 0.614 5.084 4.470 0.001 0.000 0.221 201 S C -0.180 174.476 174.600 0.092 0.000 1.260 201 S CA 0.168 58.362 58.200 -0.010 0.000 1.181 201 S CB -0.524 62.659 63.200 -0.029 0.000 1.136 201 S HN 1.995 nan 8.310 nan 0.000 0.467 208 R N 1.544 122.093 120.500 0.082 0.000 2.346 208 R HA 0.818 5.159 4.340 0.001 0.000 0.311 208 R C 0.007 176.341 176.300 0.057 0.000 0.983 208 R CA -0.334 55.785 56.100 0.032 0.000 0.880 208 R CB 1.512 31.823 30.300 0.019 0.000 1.100 208 R HN 0.401 nan 8.270 nan 0.000 0.453 209 A N 4.088 126.851 122.820 -0.096 0.000 2.366 209 A HA 0.284 4.605 4.320 0.001 0.000 0.272 209 A C 0.716 178.237 177.584 -0.105 0.000 1.135 209 A CA -0.382 51.509 52.037 -0.243 0.000 0.804 209 A CB 0.226 18.608 19.000 -1.030 0.000 1.064 209 A HN 0.717 nan 8.150 nan 0.000 0.499 210 I N 1.259 121.876 120.570 0.079 0.000 3.673 210 I HA 0.270 4.440 4.170 0.001 0.000 0.281 210 I C 1.164 177.351 176.117 0.117 0.000 1.182 210 I CA 1.211 62.544 61.300 0.055 0.000 1.391 210 I CB -0.657 37.354 38.000 0.019 0.000 1.383 210 I HN 0.704 nan 8.210 nan 0.000 0.456 211 G N 1.311 110.262 108.800 0.252 0.000 2.663 211 G HA2 0.674 4.634 3.960 0.001 0.000 0.299 211 G HA3 0.674 4.634 3.960 0.001 0.000 0.299 211 G C -1.845 173.338 174.900 0.470 0.000 1.372 211 G CA -0.465 44.830 45.100 0.326 0.000 0.781 211 G HN -0.039 nan 8.290 nan 0.000 0.491 212 L N 0.704 122.204 121.223 0.462 0.000 2.385 212 L HA 0.441 4.782 4.340 0.001 0.000 0.273 212 L C 0.127 177.209 176.870 0.355 0.000 0.990 212 L CA -0.825 54.238 54.840 0.371 0.000 0.821 212 L CB 2.363 44.590 42.059 0.279 0.000 1.279 212 L HN 0.469 nan 8.230 nan 0.000 0.412 213 T N 0.586 115.280 114.554 0.233 0.000 2.867 213 T HA 0.003 4.354 4.350 0.001 0.000 0.297 213 T C 0.846 175.521 174.700 -0.041 0.000 0.989 213 T CA 0.246 62.279 62.100 -0.112 0.000 1.159 213 T CB 1.285 70.115 68.868 -0.064 0.000 0.928 213 T HN 0.759 nan 8.240 nan 0.000 0.538 214 S N 2.161 117.812 115.700 -0.081 0.000 2.620 214 S HA 0.582 5.052 4.470 0.001 0.000 0.234 214 S C 0.882 175.533 174.600 0.086 0.000 1.064 214 S CA 0.680 58.970 58.200 0.150 0.000 0.920 214 S CB 0.032 63.392 63.200 0.266 0.000 0.826 214 S HN 1.108 nan 8.310 nan 0.000 0.557 215 G N -1.438 107.409 108.800 0.078 0.000 2.317 215 G HA2 0.504 4.465 3.960 0.001 0.000 0.293 215 G HA3 0.504 4.465 3.960 0.001 0.000 0.293 215 G C -0.214 174.837 174.900 0.252 0.000 1.287 215 G CA -0.014 45.147 45.100 0.101 0.000 0.850 215 G HN 1.255 nan 8.290 nan 0.000 0.515 216 G N -1.405 107.560 108.800 0.274 0.000 2.455 216 G HA2 0.756 4.716 3.960 0.001 0.000 0.223 216 G HA3 0.756 4.716 3.960 0.001 0.000 0.223 216 G C -0.353 174.653 174.900 0.177 0.000 1.226 216 G CA 1.021 46.309 45.100 0.314 0.000 0.948 216 G HN 2.305 nan 8.290 nan 0.000 0.478 217 S N -1.399 114.366 115.700 0.108 0.000 2.697 217 S HA 0.958 5.428 4.470 0.001 0.000 0.289 217 S C 0.606 175.220 174.600 0.023 0.000 1.149 217 S CA 0.525 58.765 58.200 0.067 0.000 0.850 217 S CB 1.452 64.699 63.200 0.079 0.000 1.151 217 S HN 2.897 nan 8.310 nan 0.000 0.491 218 G N 1.152 109.961 108.800 0.015 0.000 2.642 218 G HA2 0.094 4.054 3.960 0.001 0.000 0.231 218 G HA3 0.094 4.054 3.960 0.001 0.000 0.231 218 G C -0.706 174.186 174.900 -0.013 0.000 1.338 218 G CA 0.250 45.350 45.100 -0.001 0.000 0.883 218 G HN 2.075 nan 8.290 nan 0.000 0.570 219 N N -3.674 115.012 118.700 -0.024 0.000 3.106 219 N HA 0.487 5.228 4.740 0.001 0.000 0.253 219 N C 0.566 176.042 175.510 -0.058 0.000 1.506 219 N CA 0.082 53.108 53.050 -0.041 0.000 0.876 219 N CB 0.668 39.139 38.487 -0.028 0.000 1.452 219 N HN 0.802 nan 8.380 nan 0.000 0.542 220 c N -0.991 117.556 118.600 -0.088 0.000 2.448 220 c HA 0.114 4.684 4.570 0.001 0.000 0.280 220 c C 2.573 176.649 174.090 -0.024 0.000 1.398 220 c CA 1.065 57.327 56.329 -0.112 0.000 1.774 220 c CB -1.317 41.050 42.510 -0.238 0.000 1.888 220 c HN 0.804 nan 8.230 nan 0.000 0.519 221 S N 1.044 116.737 115.700 -0.011 0.000 2.348 221 S HA -0.081 4.389 4.470 0.001 0.000 0.219 221 S C 1.974 176.578 174.600 0.007 0.000 1.033 221 S CA 1.880 60.085 58.200 0.008 0.000 0.974 221 S CB -0.117 63.087 63.200 0.008 0.000 0.868 221 S HN 0.654 nan 8.310 nan 0.000 0.459 222 S N 0.404 116.104 115.700 -0.000 0.000 2.501 222 S HA 0.490 4.960 4.470 0.001 0.000 0.220 222 S C 0.935 175.534 174.600 -0.001 0.000 0.997 222 S CA 0.287 58.488 58.200 0.001 0.000 0.919 222 S CB 0.023 63.223 63.200 0.000 0.000 0.778 222 S HN 1.049 nan 8.310 nan 0.000 0.523 223 G N -0.285 108.511 108.800 -0.007 0.000 2.629 223 G HA2 0.401 4.362 3.960 0.001 0.000 0.686 223 G HA3 0.401 4.362 3.960 0.001 0.000 0.686 223 G C -0.411 174.479 174.900 -0.017 0.000 1.232 223 G CA -0.699 44.395 45.100 -0.010 0.000 0.803 223 G HN 0.869 nan 8.290 nan 0.000 0.638 224 G N -1.268 107.518 108.800 -0.024 0.000 2.619 224 G HA2 0.907 4.868 3.960 0.001 0.000 0.305 224 G HA3 0.907 4.868 3.960 0.001 0.000 0.305 224 G C -0.960 173.913 174.900 -0.045 0.000 1.330 224 G CA 0.564 45.647 45.100 -0.028 0.000 0.789 224 G HN 1.333 nan 8.290 nan 0.000 0.487 225 T N 0.830 115.343 114.554 -0.067 0.000 2.841 225 T HA 0.688 5.038 4.350 0.001 0.000 0.285 225 T C -0.676 173.891 174.700 -0.221 0.000 0.991 225 T CA -0.233 61.772 62.100 -0.158 0.000 0.966 225 T CB 1.623 70.382 68.868 -0.181 0.000 0.962 225 T HN 0.529 nan 8.240 nan 0.000 0.438 226 T N 3.204 117.606 114.554 -0.253 0.000 2.863 226 T HA 0.652 5.003 4.350 0.001 0.000 0.285 226 T C -0.889 173.585 174.700 -0.377 0.000 1.009 226 T CA -0.507 61.444 62.100 -0.248 0.000 0.989 226 T CB 0.683 69.465 68.868 -0.143 0.000 1.004 226 T HN 0.325 nan 8.240 nan 0.000 0.455 227 F N 2.006 121.869 119.950 -0.144 0.000 2.450 227 F HA 0.723 5.251 4.527 0.001 0.000 0.332 227 F C -0.382 175.265 175.800 -0.256 0.000 1.093 227 F CA -1.017 56.967 58.000 -0.027 0.000 1.003 227 F CB 1.085 40.093 39.000 0.014 0.000 1.151 227 F HN 0.425 nan 8.300 nan 0.000 0.474 228 F N 0.458 120.576 119.950 0.280 0.000 2.563 228 F HA 0.420 4.947 4.527 0.001 0.000 0.316 228 F C -0.257 175.679 175.800 0.227 0.000 1.076 228 F CA -1.178 56.956 58.000 0.223 0.000 0.921 228 F CB 1.794 40.889 39.000 0.159 0.000 1.209 228 F HN 0.275 nan 8.300 nan 0.000 0.462 229 Q N 4.250 124.282 119.800 0.386 0.000 2.279 229 Q HA 0.410 4.750 4.340 0.001 0.000 0.256 229 Q C -2.761 173.416 176.000 0.294 0.000 0.937 229 Q CA -1.990 54.009 55.803 0.327 0.000 0.933 229 Q CB 1.309 30.253 28.738 0.342 0.000 1.189 229 Q HN 0.141 nan 8.270 nan 0.000 0.417 230 P HA -0.086 nan 4.420 nan 0.000 0.267 230 P C 0.138 177.501 177.300 0.105 0.000 1.209 230 P CA 0.062 63.252 63.100 0.151 0.000 0.763 230 P CB 1.005 32.771 31.700 0.109 0.000 0.816 231 V N 3.812 123.777 119.914 0.086 0.000 2.626 231 V HA -0.197 3.924 4.120 0.001 0.000 0.252 231 V C 2.038 178.084 176.094 -0.080 0.000 1.067 231 V CA 2.803 65.117 62.300 0.024 0.000 1.081 231 V CB -1.264 30.567 31.823 0.014 0.000 0.686 231 V HN 0.695 nan 8.190 nan 0.000 0.468 232 T N -2.275 112.239 114.554 -0.067 0.000 2.720 232 T HA -0.269 4.082 4.350 0.001 0.000 0.268 232 T C 1.653 176.275 174.700 -0.130 0.000 1.037 232 T CA 1.857 63.903 62.100 -0.090 0.000 1.144 232 T CB -0.540 68.294 68.868 -0.056 0.000 0.864 232 T HN 0.639 nan 8.240 nan 0.000 0.444 233 E N 1.858 121.984 120.200 -0.124 0.000 2.110 233 E HA 0.036 4.386 4.350 0.001 0.000 0.193 233 E C 2.068 178.395 176.600 -0.456 0.000 0.988 233 E CA 0.879 57.172 56.400 -0.178 0.000 0.804 233 E CB -0.306 29.365 29.700 -0.048 0.000 0.745 233 E HN 0.681 nan 8.360 nan 0.000 0.458 234 A N 1.117 123.570 122.820 -0.611 0.000 2.223 234 A HA 0.078 4.399 4.320 0.001 0.000 0.222 234 A C 1.702 178.962 177.584 -0.539 0.000 1.317 234 A CA 0.068 51.513 52.037 -0.986 0.000 0.985 234 A CB -0.739 17.852 19.000 -0.681 0.000 0.858 234 A HN 0.114 nan 8.150 nan 0.000 0.496 235 V N -1.075 118.723 119.914 -0.194 0.000 2.210 235 V HA -0.522 3.599 4.120 0.001 0.000 0.167 235 V C 2.786 178.773 176.094 -0.178 0.000 1.526 235 V CA 2.813 65.023 62.300 -0.149 0.000 1.731 235 V CB -1.785 29.963 31.823 -0.125 0.000 1.205 235 V HN 0.829 nan 8.190 nan 0.000 0.577 236 A N -1.895 120.737 122.820 -0.315 0.000 1.908 236 A HA -0.223 4.097 4.320 0.001 0.000 0.218 236 A C 1.724 179.151 177.584 -0.263 0.000 1.181 236 A CA 2.561 54.385 52.037 -0.355 0.000 0.627 236 A CB -0.516 18.129 19.000 -0.592 0.000 0.818 236 A HN 0.749 nan 8.150 nan 0.000 0.445 237 Y N -1.049 119.178 120.300 -0.122 0.000 2.457 237 Y HA 0.385 4.936 4.550 0.002 0.000 0.263 237 Y C 1.763 177.574 175.900 -0.149 0.000 1.164 237 Y CA -0.542 57.469 58.100 -0.148 0.000 1.274 237 Y CB -0.629 37.695 38.460 -0.227 0.000 1.097 237 Y HN 0.422 nan 8.280 nan 0.000 0.523 238 G N 1.198 109.999 108.800 0.001 0.000 2.295 238 G HA2 -0.184 3.777 3.960 0.001 0.000 0.287 238 G HA3 -0.184 3.777 3.960 0.001 0.000 0.287 238 G C 0.026 174.914 174.900 -0.019 0.000 1.055 238 G CA 0.413 45.503 45.100 -0.016 0.000 0.922 238 G HN 0.436 nan 8.290 nan 0.000 0.503 239 V N -3.985 115.917 119.914 -0.021 0.000 3.103 239 V HA 1.001 5.121 4.120 0.001 0.000 0.318 239 V C 0.268 176.366 176.094 0.006 0.000 1.114 239 V CA -0.479 61.816 62.300 -0.009 0.000 1.020 239 V CB 2.174 33.982 31.823 -0.025 0.000 1.085 239 V HN 0.659 nan 8.190 nan 0.000 0.446 240 S N 0.054 115.781 115.700 0.044 0.000 2.569 240 S HA 0.734 5.204 4.470 0.001 0.000 0.280 240 S C -0.371 174.300 174.600 0.119 0.000 1.111 240 S CA -0.290 57.938 58.200 0.046 0.000 0.887 240 S CB 1.841 65.062 63.200 0.036 0.000 1.095 240 S HN 1.534 nan 8.310 nan 0.000 0.476 241 V N 1.356 121.301 119.914 0.051 0.000 3.264 241 V HA 0.776 4.897 4.120 0.001 0.000 0.304 241 V C -0.615 175.577 176.094 0.164 0.000 1.086 241 V CA -0.062 62.265 62.300 0.044 0.000 1.090 241 V CB -0.087 31.657 31.823 -0.133 0.000 1.112 241 V HN 0.976 nan 8.190 nan 0.000 0.472 242 Y N 0.000 120.331 120.300 0.052 0.000 2.660 242 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 242 Y CA 0.000 58.134 58.100 0.057 0.000 1.940 242 Y CB 0.000 38.514 38.460 0.091 0.000 1.050 242 Y HN 0.000 nan 8.280 nan 0.000 0.758