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 3fzw_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNLPTAQEVQ GLMARYIELV DVGDIEAIVQ MYADDATVEN PFGQPPIHGR DATA SEQUENCE EQIAAFYRQG LGGGKVRACL TGPVRASHNG CGAMPFRVEM VWNGQPCALD DATA SEQUENCE VINVMRFDEH GRIQTMQAYW SEVNLSV 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.314 176.300 0.023 0.000 1.140 1 M CA 0.000 55.311 55.300 0.019 0.000 0.988 1 M CB 0.000 32.600 32.600 0.000 0.000 1.302 2 N N 1.124 119.816 118.700 -0.012 0.000 2.669 2 N HA 0.497 5.245 4.740 0.012 0.000 0.306 2 N C -1.071 174.409 175.510 -0.051 0.000 1.352 2 N CA -0.484 52.537 53.050 -0.048 0.000 0.886 2 N CB 0.082 38.543 38.487 -0.043 0.000 1.107 2 N HN 0.653 nan 8.380 nan 0.000 0.534 3 L N 2.775 123.965 121.223 -0.055 0.000 2.513 3 L HA 0.190 4.538 4.340 0.012 0.000 0.272 3 L C -2.192 174.660 176.870 -0.030 0.000 1.187 3 L CA -0.835 53.990 54.840 -0.026 0.000 0.895 3 L CB -0.227 41.824 42.059 -0.014 0.000 1.147 3 L HN 0.361 nan 8.230 nan 0.000 0.483 4 P HA 0.170 nan 4.420 nan 0.000 0.271 4 P C -0.620 176.642 177.300 -0.062 0.000 1.216 4 P CA -0.402 62.636 63.100 -0.103 0.000 0.776 4 P CB 0.372 31.922 31.700 -0.249 0.000 0.881 5 T N -0.589 113.934 114.554 -0.050 0.000 2.701 5 T HA 0.266 4.624 4.350 0.012 0.000 0.303 5 T C 1.512 176.195 174.700 -0.029 0.000 1.030 5 T CA 0.046 62.142 62.100 -0.008 0.000 1.010 5 T CB 0.227 69.095 68.868 0.000 0.000 1.007 5 T HN 0.330 nan 8.240 nan 0.000 0.532 6 A N 0.430 123.253 122.820 0.006 0.000 1.917 6 A HA -0.161 4.166 4.320 0.012 0.000 0.219 6 A C 2.521 180.065 177.584 -0.066 0.000 1.182 6 A CA 1.967 53.967 52.037 -0.062 0.000 0.633 6 A CB -1.141 17.785 19.000 -0.123 0.000 0.819 6 A HN 0.935 nan 8.150 nan 0.000 0.448 7 Q N -0.840 118.935 119.800 -0.043 0.000 2.079 7 Q HA -0.194 4.154 4.340 0.012 0.000 0.200 7 Q C 2.018 177.971 176.000 -0.080 0.000 0.974 7 Q CA 1.596 57.370 55.803 -0.049 0.000 0.840 7 Q CB -0.180 28.540 28.738 -0.030 0.000 0.898 7 Q HN 0.787 nan 8.270 nan 0.000 0.430 8 E N -0.087 120.054 120.200 -0.097 0.000 2.110 8 E HA -0.152 4.205 4.350 0.012 0.000 0.193 8 E C 2.070 178.522 176.600 -0.246 0.000 0.988 8 E CA 1.069 57.380 56.400 -0.149 0.000 0.804 8 E CB 0.075 29.687 29.700 -0.147 0.000 0.745 8 E HN 0.106 nan 8.360 nan 0.000 0.458 9 V N 1.465 121.225 119.914 -0.257 0.000 2.295 9 V HA -0.313 3.814 4.120 0.012 0.000 0.246 9 V C 2.261 178.238 176.094 -0.195 0.000 1.049 9 V CA 1.901 63.997 62.300 -0.340 0.000 1.024 9 V CB -0.510 31.211 31.823 -0.169 0.000 0.648 9 V HN 0.287 nan 8.190 nan 0.000 0.447 10 Q N -0.086 119.646 119.800 -0.113 0.000 2.096 10 Q HA -0.173 4.174 4.340 0.012 0.000 0.204 10 Q C 2.378 178.339 176.000 -0.065 0.000 0.982 10 Q CA 1.782 57.548 55.803 -0.063 0.000 0.850 10 Q CB -0.578 28.132 28.738 -0.046 0.000 0.901 10 Q HN 0.728 nan 8.270 nan 0.000 0.422 11 G N 0.758 109.503 108.800 -0.091 0.000 2.402 11 G HA2 -0.201 3.767 3.960 0.012 0.000 0.216 11 G HA3 -0.201 3.767 3.960 0.012 0.000 0.216 11 G C 1.404 176.257 174.900 -0.078 0.000 1.162 11 G CA 0.449 45.504 45.100 -0.075 0.000 0.777 11 G HN 0.154 nan 8.290 nan 0.000 0.539 12 L N -0.175 120.954 121.223 -0.156 0.000 2.056 12 L HA 0.002 4.350 4.340 0.012 0.000 0.207 12 L C 3.092 179.979 176.870 0.028 0.000 1.078 12 L CA 0.941 55.705 54.840 -0.126 0.000 0.749 12 L CB -0.271 41.544 42.059 -0.407 0.000 0.901 12 L HN 0.208 nan 8.230 nan 0.000 0.433 13 M N -0.892 118.731 119.600 0.039 0.000 2.175 13 M HA -0.168 4.319 4.480 0.012 0.000 0.264 13 M C 2.513 178.866 176.300 0.088 0.000 1.063 13 M CA 1.709 57.080 55.300 0.117 0.000 1.119 13 M CB -0.496 32.164 32.600 0.100 0.000 1.377 13 M HN 0.323 nan 8.290 nan 0.000 0.415 14 A N 0.376 123.216 122.820 0.034 0.000 1.902 14 A HA -0.195 4.132 4.320 0.012 0.000 0.217 14 A C 2.170 179.761 177.584 0.012 0.000 1.181 14 A CA 1.801 53.847 52.037 0.016 0.000 0.623 14 A CB -0.731 18.268 19.000 -0.000 0.000 0.818 14 A HN 0.468 nan 8.150 nan 0.000 0.443 15 R N -1.902 118.608 120.500 0.018 0.000 2.096 15 R HA -0.194 4.154 4.340 0.012 0.000 0.235 15 R C 2.054 178.356 176.300 0.004 0.000 1.127 15 R CA 1.829 57.931 56.100 0.003 0.000 0.968 15 R CB -0.523 29.777 30.300 0.001 0.000 0.861 15 R HN 0.631 nan 8.270 nan 0.000 0.440 16 Y N 0.984 121.245 120.300 -0.065 0.000 2.114 16 Y HA -0.259 4.300 4.550 0.016 0.000 0.282 16 Y C 1.891 177.720 175.900 -0.118 0.000 1.165 16 Y CA 1.707 59.753 58.100 -0.090 0.000 1.148 16 Y CB -0.108 38.301 38.460 -0.085 0.000 0.972 16 Y HN 0.035 nan 8.280 nan 0.000 0.504 17 I N 0.816 121.318 120.570 -0.113 0.000 2.315 17 I HA -0.240 3.938 4.170 0.012 0.000 0.248 17 I C 2.195 178.189 176.117 -0.204 0.000 1.117 17 I CA 1.515 62.667 61.300 -0.247 0.000 1.404 17 I CB -1.284 36.617 38.000 -0.165 0.000 1.071 17 I HN 0.432 nan 8.210 nan 0.000 0.419 18 E N 0.729 120.850 120.200 -0.132 0.000 2.085 18 E HA -0.203 4.154 4.350 0.012 0.000 0.194 18 E C 2.375 178.897 176.600 -0.132 0.000 0.994 18 E CA 1.087 57.427 56.400 -0.100 0.000 0.801 18 E CB -0.111 29.551 29.700 -0.064 0.000 0.743 18 E HN 0.443 nan 8.360 nan 0.000 0.453 19 L N 0.364 121.475 121.223 -0.187 0.000 2.109 19 L HA -0.128 4.219 4.340 0.012 0.000 0.207 19 L C 2.441 179.170 176.870 -0.235 0.000 1.086 19 L CA 0.406 55.130 54.840 -0.194 0.000 0.760 19 L CB -0.267 41.664 42.059 -0.213 0.000 0.910 19 L HN 0.038 nan 8.230 nan 0.000 0.437 20 V N 0.204 119.902 119.914 -0.360 0.000 2.343 20 V HA -0.337 3.790 4.120 0.012 0.000 0.247 20 V C 2.202 178.222 176.094 -0.122 0.000 1.051 20 V CA 2.248 64.391 62.300 -0.260 0.000 1.036 20 V CB -0.480 31.149 31.823 -0.324 0.000 0.654 20 V HN 0.485 nan 8.190 nan 0.000 0.451 21 D N 0.291 120.624 120.400 -0.112 0.000 2.149 21 D HA -0.150 4.498 4.640 0.012 0.000 0.198 21 D C 1.754 178.028 176.300 -0.043 0.000 0.990 21 D CA 1.694 55.662 54.000 -0.053 0.000 0.839 21 D CB -0.005 40.768 40.800 -0.045 0.000 0.948 21 D HN 0.437 nan 8.370 nan 0.000 0.460 22 V N -3.665 116.215 119.914 -0.057 0.000 3.647 22 V HA 0.469 4.596 4.120 0.012 0.000 0.279 22 V C 1.396 177.466 176.094 -0.039 0.000 1.314 22 V CA 0.416 62.691 62.300 -0.041 0.000 1.125 22 V CB -0.281 31.518 31.823 -0.040 0.000 0.907 22 V HN 0.258 nan 8.190 nan 0.000 0.434 23 G N 0.940 109.711 108.800 -0.048 0.000 2.176 23 G HA2 -0.271 3.696 3.960 0.012 0.000 0.252 23 G HA3 -0.271 3.696 3.960 0.012 0.000 0.252 23 G C -0.021 174.857 174.900 -0.036 0.000 1.024 23 G CA 0.428 45.509 45.100 -0.031 0.000 0.755 23 G HN 0.665 nan 8.290 nan 0.000 0.507 24 D N 0.168 120.531 120.400 -0.062 0.000 2.558 24 D HA 0.361 5.008 4.640 0.012 0.000 0.221 24 D C 1.832 178.093 176.300 -0.064 0.000 1.143 24 D CA -0.552 53.416 54.000 -0.053 0.000 1.010 24 D CB -0.355 40.410 40.800 -0.059 0.000 1.068 24 D HN 0.347 nan 8.370 nan 0.000 0.511 25 I N 1.736 122.286 120.570 -0.035 0.000 2.286 25 I HA -0.293 3.884 4.170 0.012 0.000 0.248 25 I C 1.892 177.999 176.117 -0.018 0.000 1.115 25 I CA 0.981 62.267 61.300 -0.024 0.000 1.392 25 I CB 0.123 38.145 38.000 0.037 0.000 1.065 25 I HN 0.209 nan 8.210 nan 0.000 0.418 26 E N 1.089 121.287 120.200 -0.003 0.000 2.058 26 E HA -0.220 4.138 4.350 0.012 0.000 0.194 26 E C 2.287 178.890 176.600 0.005 0.000 0.997 26 E CA 1.639 58.045 56.400 0.009 0.000 0.801 26 E CB -0.492 29.212 29.700 0.007 0.000 0.746 26 E HN 0.519 nan 8.360 nan 0.000 0.450 27 A N 0.404 123.214 122.820 -0.015 0.000 1.929 27 A HA -0.090 4.238 4.320 0.012 0.000 0.216 27 A C 2.250 179.823 177.584 -0.017 0.000 1.176 27 A CA 0.971 52.999 52.037 -0.015 0.000 0.628 27 A CB -0.576 18.406 19.000 -0.031 0.000 0.816 27 A HN 0.180 nan 8.150 nan 0.000 0.444 28 I N -0.452 120.077 120.570 -0.067 0.000 2.142 28 I HA -0.227 3.950 4.170 0.012 0.000 0.240 28 I C 2.352 178.518 176.117 0.081 0.000 1.078 28 I CA 1.216 62.464 61.300 -0.086 0.000 1.343 28 I CB -0.361 37.424 38.000 -0.359 0.000 1.046 28 I HN 0.145 nan 8.210 nan 0.000 0.405 29 V N 0.339 120.298 119.914 0.074 0.000 2.332 29 V HA -0.335 3.793 4.120 0.012 0.000 0.248 29 V C 2.335 178.548 176.094 0.198 0.000 1.055 29 V CA 1.894 64.300 62.300 0.178 0.000 1.038 29 V CB -0.743 31.142 31.823 0.103 0.000 0.651 29 V HN 0.499 nan 8.190 nan 0.000 0.450 30 Q N -1.160 118.707 119.800 0.112 0.000 2.364 30 Q HA -0.073 4.274 4.340 0.012 0.000 0.207 30 Q C 2.159 178.215 176.000 0.093 0.000 0.970 30 Q CA 1.063 56.921 55.803 0.091 0.000 0.888 30 Q CB -0.140 28.630 28.738 0.053 0.000 0.951 30 Q HN 0.615 nan 8.270 nan 0.000 0.469 31 M N -0.725 118.928 119.600 0.087 0.000 2.394 31 M HA -0.054 4.433 4.480 0.012 0.000 0.264 31 M C -0.119 176.159 176.300 -0.036 0.000 1.073 31 M CA 0.742 56.057 55.300 0.025 0.000 1.111 31 M CB 0.220 32.812 32.600 -0.015 0.000 1.401 31 M HN 0.063 nan 8.290 nan 0.000 0.448 32 Y N 0.325 120.661 120.300 0.060 0.000 2.307 32 Y HA 0.429 4.985 4.550 0.010 0.000 0.324 32 Y C 0.718 176.644 175.900 0.044 0.000 1.238 32 Y CA -1.191 56.932 58.100 0.037 0.000 1.280 32 Y CB 0.539 39.027 38.460 0.047 0.000 1.248 32 Y HN 0.042 nan 8.280 nan 0.000 0.508 33 A N 1.896 124.836 122.820 0.199 0.000 2.466 33 A HA 0.011 4.338 4.320 0.012 0.000 0.238 33 A C 1.329 178.997 177.584 0.139 0.000 1.074 33 A CA 0.138 52.262 52.037 0.146 0.000 0.774 33 A CB -0.038 19.035 19.000 0.122 0.000 1.015 33 A HN 0.923 nan 8.150 nan 0.000 0.498 34 D N 0.553 121.010 120.400 0.095 0.000 2.218 34 D HA -0.182 4.465 4.640 0.012 0.000 0.204 34 D C 0.018 176.362 176.300 0.072 0.000 0.976 34 D CA 1.455 55.501 54.000 0.076 0.000 0.853 34 D CB -0.124 40.706 40.800 0.051 0.000 0.939 34 D HN 0.636 nan 8.370 nan 0.000 0.481 35 D N 0.423 120.869 120.400 0.077 0.000 2.559 35 D HA 0.311 4.958 4.640 0.012 0.000 0.234 35 D C 0.490 176.838 176.300 0.079 0.000 1.226 35 D CA -0.593 53.452 54.000 0.076 0.000 0.830 35 D CB -0.082 40.761 40.800 0.071 0.000 1.028 35 D HN 0.243 nan 8.370 nan 0.000 0.492 36 A N 0.832 123.704 122.820 0.087 0.000 2.475 36 A HA 0.471 4.798 4.320 0.012 0.000 0.239 36 A C 0.792 178.371 177.584 -0.008 0.000 1.087 36 A CA 0.249 52.338 52.037 0.086 0.000 0.779 36 A CB -0.012 19.128 19.000 0.234 0.000 1.036 36 A HN 0.395 nan 8.150 nan 0.000 0.506 37 T N -1.873 112.654 114.554 -0.045 0.000 2.912 37 T HA 0.647 5.004 4.350 0.012 0.000 0.288 37 T C -0.652 173.958 174.700 -0.150 0.000 1.030 37 T CA -0.739 61.249 62.100 -0.186 0.000 1.020 37 T CB 1.399 70.125 68.868 -0.236 0.000 1.056 37 T HN 0.717 nan 8.240 nan 0.000 0.480 38 V N 1.858 121.616 119.914 -0.260 0.000 2.588 38 V HA 0.493 4.620 4.120 0.012 0.000 0.304 38 V C -0.556 175.367 176.094 -0.284 0.000 1.042 38 V CA -0.800 61.355 62.300 -0.242 0.000 0.877 38 V CB 1.748 33.334 31.823 -0.394 0.000 0.996 38 V HN 1.013 nan 8.190 nan 0.000 0.425 39 E N 3.891 123.986 120.200 -0.175 0.000 2.145 39 E HA 0.474 4.831 4.350 0.012 0.000 0.262 39 E C -0.908 175.620 176.600 -0.120 0.000 0.883 39 E CA -0.471 55.825 56.400 -0.172 0.000 0.748 39 E CB 1.486 31.137 29.700 -0.081 0.000 1.140 39 E HN 0.529 nan 8.360 nan 0.000 0.417 40 N N 4.179 122.782 118.700 -0.161 0.000 2.629 40 N HA 0.191 4.938 4.740 0.012 0.000 0.277 40 N C -2.909 172.649 175.510 0.080 0.000 1.188 40 N CA -1.594 51.480 53.050 0.039 0.000 0.835 40 N CB 1.456 39.993 38.487 0.083 0.000 1.420 40 N HN 0.214 nan 8.380 nan 0.000 0.542 41 P HA 0.229 nan 4.420 nan 0.000 0.277 41 P C -0.122 176.980 177.300 -0.330 0.000 1.240 41 P CA -0.424 62.410 63.100 -0.443 0.000 0.798 41 P CB 0.783 31.766 31.700 -1.195 0.000 0.979 42 F N 1.537 121.205 119.950 -0.471 0.000 2.629 42 F HA 0.273 4.804 4.527 0.006 0.000 0.377 42 F C 1.524 177.082 175.800 -0.404 0.000 1.101 42 F CA 2.299 59.992 58.000 -0.511 0.000 1.301 42 F CB -0.103 38.309 39.000 -0.980 0.000 1.062 42 F HN 0.747 nan 8.300 nan 0.000 0.583 43 G N 3.143 111.295 108.800 -1.080 0.000 2.259 43 G HA2 -0.176 3.791 3.960 0.012 0.000 0.217 43 G HA3 -0.176 3.791 3.960 0.012 0.000 0.217 43 G C 0.068 174.692 174.900 -0.459 0.000 1.001 43 G CA -0.151 44.535 45.100 -0.690 0.000 0.627 43 G HN 0.642 nan 8.290 nan 0.000 0.501 44 Q N 0.993 120.551 119.800 -0.403 0.000 2.221 44 Q HA 0.530 4.877 4.340 0.012 0.000 0.242 44 Q C -2.392 173.453 176.000 -0.258 0.000 0.940 44 Q CA -1.666 53.972 55.803 -0.275 0.000 0.896 44 Q CB 0.843 29.450 28.738 -0.218 0.000 1.226 44 Q HN 0.215 nan 8.270 nan 0.000 0.463 45 P HA 0.094 nan 4.420 nan 0.000 0.268 45 P C -2.324 174.873 177.300 -0.171 0.000 1.205 45 P CA -0.720 62.291 63.100 -0.148 0.000 0.771 45 P CB -0.184 31.466 31.700 -0.083 0.000 0.858 46 P HA 0.113 nan 4.420 nan 0.000 0.271 46 P C -0.259 176.846 177.300 -0.326 0.000 1.218 46 P CA 0.086 63.007 63.100 -0.300 0.000 0.780 46 P CB 0.485 31.962 31.700 -0.372 0.000 0.901 47 I N 0.048 120.392 120.570 -0.377 0.000 2.664 47 I HA 0.562 4.740 4.170 0.012 0.000 0.308 47 I C -0.489 175.358 176.117 -0.450 0.000 0.984 47 I CA -0.951 60.181 61.300 -0.280 0.000 1.213 47 I CB 1.096 38.967 38.000 -0.216 0.000 1.379 47 I HN 0.289 nan 8.210 nan 0.000 0.501 48 H N 1.611 120.632 119.070 -0.082 0.000 2.679 48 H HA 0.759 5.321 4.556 0.011 0.000 0.360 48 H C 0.056 175.356 175.328 -0.046 0.000 1.105 48 H CA 0.111 56.124 56.048 -0.059 0.000 1.196 48 H CB 1.802 31.542 29.762 -0.037 0.000 1.636 48 H HN 1.191 nan 8.280 nan 0.000 0.531 49 G N 1.284 110.117 108.800 0.054 0.000 2.712 49 G HA2 -0.212 3.755 3.960 0.012 0.000 0.686 49 G HA3 -0.212 3.755 3.960 0.012 0.000 0.686 49 G C 0.537 175.442 174.900 0.008 0.000 1.321 49 G CA -0.503 44.622 45.100 0.043 0.000 0.813 49 G HN 0.676 nan 8.290 nan 0.000 0.599 50 R N 0.137 120.653 120.500 0.028 0.000 2.115 50 R HA -0.082 4.265 4.340 0.012 0.000 0.230 50 R C 2.414 178.736 176.300 0.036 0.000 1.111 50 R CA 1.826 57.943 56.100 0.030 0.000 0.976 50 R CB -0.116 30.220 30.300 0.060 0.000 0.870 50 R HN 0.635 nan 8.270 nan 0.000 0.445 51 E N 1.122 121.346 120.200 0.039 0.000 2.072 51 E HA -0.174 4.183 4.350 0.012 0.000 0.191 51 E C 1.828 178.460 176.600 0.053 0.000 0.985 51 E CA 1.502 57.930 56.400 0.047 0.000 0.801 51 E CB 0.040 29.764 29.700 0.040 0.000 0.750 51 E HN 0.268 nan 8.360 nan 0.000 0.452 52 Q N -0.219 119.606 119.800 0.042 0.000 2.124 52 Q HA -0.118 4.229 4.340 0.012 0.000 0.202 52 Q C 2.342 178.375 176.000 0.056 0.000 0.977 52 Q CA 1.575 57.405 55.803 0.045 0.000 0.850 52 Q CB -0.150 28.605 28.738 0.027 0.000 0.901 52 Q HN 0.402 nan 8.270 nan 0.000 0.429 53 I N 0.481 121.057 120.570 0.011 0.000 2.252 53 I HA -0.259 3.918 4.170 0.012 0.000 0.245 53 I C 2.451 178.710 176.117 0.236 0.000 1.102 53 I CA 0.834 62.153 61.300 0.032 0.000 1.385 53 I CB -0.451 37.417 38.000 -0.220 0.000 1.064 53 I HN 0.155 nan 8.210 nan 0.000 0.414 54 A N 0.984 123.905 122.820 0.168 0.000 1.883 54 A HA -0.246 4.081 4.320 0.012 0.000 0.217 54 A C 2.562 180.257 177.584 0.184 0.000 1.186 54 A CA 2.157 54.308 52.037 0.190 0.000 0.624 54 A CB -0.947 18.119 19.000 0.110 0.000 0.822 54 A HN 0.445 nan 8.150 nan 0.000 0.444 55 A N -1.321 121.582 122.820 0.138 0.000 1.908 55 A HA -0.082 4.245 4.320 0.012 0.000 0.218 55 A C 2.077 179.729 177.584 0.112 0.000 1.181 55 A CA 1.717 53.818 52.037 0.106 0.000 0.627 55 A CB -0.738 18.314 19.000 0.086 0.000 0.818 55 A HN 0.752 nan 8.150 nan 0.000 0.445 56 F N -0.743 119.202 119.950 -0.008 0.000 2.134 56 F HA -0.174 4.363 4.527 0.015 0.000 0.299 56 F C 2.053 177.785 175.800 -0.113 0.000 1.097 56 F CA 1.716 59.662 58.000 -0.089 0.000 1.264 56 F CB -0.384 38.508 39.000 -0.180 0.000 1.001 56 F HN 0.294 nan 8.300 nan 0.000 0.479 57 Y N 0.264 120.606 120.300 0.070 0.000 2.293 57 Y HA -0.073 4.484 4.550 0.011 0.000 0.291 57 Y C 2.528 178.385 175.900 -0.072 0.000 1.137 57 Y CA 1.373 59.454 58.100 -0.031 0.000 1.202 57 Y CB -0.527 37.996 38.460 0.105 0.000 0.990 57 Y HN -0.043 nan 8.280 nan 0.000 0.537 58 R N -0.324 120.233 120.500 0.094 0.000 2.092 58 R HA -0.151 4.197 4.340 0.012 0.000 0.231 58 R C 2.038 178.323 176.300 -0.025 0.000 1.119 58 R CA 1.264 57.389 56.100 0.042 0.000 0.970 58 R CB -0.143 30.184 30.300 0.046 0.000 0.864 58 R HN 0.314 nan 8.270 nan 0.000 0.440 59 Q N -0.718 119.033 119.800 -0.082 0.000 2.245 59 Q HA 0.011 4.358 4.340 0.012 0.000 0.201 59 Q C 2.104 178.007 176.000 -0.162 0.000 0.955 59 Q CA 1.421 57.160 55.803 -0.107 0.000 0.870 59 Q CB -0.068 28.608 28.738 -0.103 0.000 0.945 59 Q HN 0.461 nan 8.270 nan 0.000 0.461 60 G N 0.315 108.946 108.800 -0.282 0.000 2.408 60 G HA2 -0.067 3.901 3.960 0.012 0.000 0.215 60 G HA3 -0.067 3.901 3.960 0.012 0.000 0.215 60 G C 1.342 176.176 174.900 -0.110 0.000 1.156 60 G CA 0.211 45.151 45.100 -0.266 0.000 0.793 60 G HN 0.263 nan 8.290 nan 0.000 0.535 61 L N 0.208 121.401 121.223 -0.049 0.000 2.701 61 L HA 0.270 4.617 4.340 0.012 0.000 0.238 61 L C 2.702 179.572 176.870 -0.000 0.000 1.106 61 L CA 0.410 55.251 54.840 0.001 0.000 0.898 61 L CB 0.368 42.460 42.059 0.055 0.000 1.188 61 L HN 0.244 nan 8.230 nan 0.000 0.508 62 G N 0.383 109.179 108.800 -0.007 0.000 2.471 62 G HA2 -0.152 3.815 3.960 0.012 0.000 0.219 62 G HA3 -0.152 3.815 3.960 0.012 0.000 0.219 62 G C 1.496 176.394 174.900 -0.004 0.000 1.125 62 G CA 0.729 45.829 45.100 -0.000 0.000 0.775 62 G HN 0.446 nan 8.290 nan 0.000 0.548 63 G N -0.183 108.612 108.800 -0.008 0.000 2.598 63 G HA2 0.299 4.266 3.960 0.012 0.000 0.215 63 G HA3 0.299 4.266 3.960 0.012 0.000 0.215 63 G C 1.430 176.328 174.900 -0.004 0.000 1.131 63 G CA 0.674 45.770 45.100 -0.006 0.000 0.785 63 G HN 1.378 nan 8.290 nan 0.000 0.539 64 G N -0.120 108.678 108.800 -0.003 0.000 2.179 64 G HA2 -0.281 3.686 3.960 0.012 0.000 0.260 64 G HA3 -0.281 3.686 3.960 0.012 0.000 0.260 64 G C 0.789 175.688 174.900 -0.002 0.000 0.977 64 G CA 0.688 45.786 45.100 -0.002 0.000 0.641 64 G HN 0.564 nan 8.290 nan 0.000 0.533 65 K N 0.225 120.625 120.400 -0.001 0.000 2.814 65 K HA 0.505 4.833 4.320 0.012 0.000 0.213 65 K C -0.117 176.486 176.600 0.004 0.000 1.113 65 K CA -0.170 56.118 56.287 0.002 0.000 1.145 65 K CB 1.443 33.945 32.500 0.003 0.000 0.948 65 K HN 0.198 nan 8.250 nan 0.000 0.464 66 V N 1.518 121.434 119.914 0.003 0.000 2.555 66 V HA 0.433 4.560 4.120 0.012 0.000 0.302 66 V C -0.045 176.054 176.094 0.009 0.000 1.038 66 V CA -0.965 61.339 62.300 0.006 0.000 0.887 66 V CB 1.705 33.531 31.823 0.005 0.000 0.991 66 V HN 0.244 nan 8.190 nan 0.000 0.434 67 R N 2.245 122.754 120.500 0.016 0.000 2.892 67 R HA 0.949 5.296 4.340 0.012 0.000 0.265 67 R C -0.725 175.601 176.300 0.044 0.000 1.025 67 R CA -0.781 55.331 56.100 0.019 0.000 0.982 67 R CB 2.208 32.519 30.300 0.017 0.000 1.185 67 R HN 0.840 nan 8.270 nan 0.000 0.484 68 A N 0.179 123.028 122.820 0.048 0.000 2.574 68 A HA 0.705 5.033 4.320 0.012 0.000 0.297 68 A C -1.021 176.615 177.584 0.085 0.000 1.062 68 A CA -0.676 51.426 52.037 0.107 0.000 0.686 68 A CB 1.090 20.153 19.000 0.105 0.000 1.285 68 A HN 0.949 nan 8.150 nan 0.000 0.403 69 C N 0.747 120.135 119.300 0.145 0.000 3.171 69 C HA 0.731 5.199 4.460 0.012 0.000 0.336 69 C C -0.579 174.512 174.990 0.169 0.000 1.198 69 C CA -0.966 58.114 59.018 0.105 0.000 1.319 69 C CB -0.269 27.512 27.740 0.069 0.000 1.682 69 C HN 1.024 nan 8.230 nan 0.000 0.497 70 L N 2.728 124.023 121.223 0.121 0.000 2.514 70 L HA 0.293 4.640 4.340 0.012 0.000 0.280 70 L C 1.549 178.495 176.870 0.127 0.000 1.223 70 L CA 1.071 55.999 54.840 0.148 0.000 0.864 70 L CB 1.144 43.254 42.059 0.085 0.000 1.118 70 L HN 1.042 nan 8.230 nan 0.000 0.494 71 T N -1.497 113.139 114.554 0.136 0.000 3.252 71 T HA 0.537 4.894 4.350 0.012 0.000 0.286 71 T C 0.214 174.953 174.700 0.065 0.000 1.013 71 T CA 0.012 62.162 62.100 0.084 0.000 0.914 71 T CB 0.413 69.323 68.868 0.070 0.000 1.131 71 T HN 0.839 nan 8.240 nan 0.000 0.529 72 G N 1.700 110.542 108.800 0.071 0.000 2.328 72 G HA2 0.525 4.492 3.960 0.012 0.000 0.295 72 G HA3 0.525 4.492 3.960 0.012 0.000 0.295 72 G C -3.326 171.604 174.900 0.051 0.000 1.413 72 G CA -1.017 44.113 45.100 0.050 0.000 0.817 72 G HN 0.049 nan 8.290 nan 0.000 0.546 73 P HA 0.394 nan 4.420 nan 0.000 0.274 73 P C 0.124 177.443 177.300 0.032 0.000 1.231 73 P CA -0.248 62.868 63.100 0.027 0.000 0.790 73 P CB 1.227 32.935 31.700 0.013 0.000 0.951 74 V N 3.800 123.730 119.914 0.026 0.000 2.521 74 V HA 0.075 4.202 4.120 0.012 0.000 0.286 74 V C 1.027 177.125 176.094 0.006 0.000 1.034 74 V CA 0.109 62.425 62.300 0.026 0.000 1.045 74 V CB -0.445 31.389 31.823 0.019 0.000 0.974 74 V HN 0.463 nan 8.190 nan 0.000 0.480 75 R N 3.520 124.024 120.500 0.006 0.000 2.308 75 R HA 0.710 5.057 4.340 0.012 0.000 0.305 75 R C -0.063 176.221 176.300 -0.026 0.000 1.053 75 R CA 0.110 56.199 56.100 -0.018 0.000 0.957 75 R CB 1.222 31.511 30.300 -0.018 0.000 1.022 75 R HN 0.906 nan 8.270 nan 0.000 0.461 76 A N 1.407 124.191 122.820 -0.059 0.000 2.414 76 A HA 0.622 4.949 4.320 0.012 0.000 0.306 76 A C -0.439 177.059 177.584 -0.142 0.000 1.054 76 A CA -0.675 51.316 52.037 -0.075 0.000 0.724 76 A CB 1.359 20.311 19.000 -0.079 0.000 1.267 76 A HN 0.771 nan 8.150 nan 0.000 0.418 77 S N 0.701 116.330 115.700 -0.119 0.000 2.738 77 S HA 0.449 4.926 4.470 0.012 0.000 0.284 77 S C 0.226 174.701 174.600 -0.210 0.000 1.146 77 S CA -0.495 57.600 58.200 -0.175 0.000 0.997 77 S CB 0.350 63.516 63.200 -0.057 0.000 1.081 77 S HN 0.672 nan 8.310 nan 0.000 0.553 78 H N 1.144 120.215 119.070 0.000 0.000 2.526 78 H HA 0.209 4.772 4.556 0.010 0.000 0.274 78 H C 0.277 175.605 175.328 0.000 0.000 0.999 78 H CA 0.281 56.327 56.048 -0.004 0.000 1.157 78 H CB -0.336 29.422 29.762 -0.006 0.000 1.407 78 H HN 0.725 nan 8.280 nan 0.000 0.568 79 N N -0.769 117.985 118.700 0.090 0.000 2.416 79 N HA 0.100 4.848 4.740 0.012 0.000 0.267 79 N C 1.021 176.568 175.510 0.061 0.000 1.294 79 N CA 0.193 53.283 53.050 0.067 0.000 0.891 79 N CB 0.418 38.937 38.487 0.054 0.000 1.238 79 N HN 0.184 nan 8.380 nan 0.000 0.508 80 G N -0.443 108.395 108.800 0.063 0.000 2.136 80 G HA2 -0.258 3.710 3.960 0.012 0.000 0.242 80 G HA3 -0.258 3.710 3.960 0.012 0.000 0.242 80 G C -0.121 174.888 174.900 0.182 0.000 0.989 80 G CA 0.300 45.459 45.100 0.099 0.000 0.682 80 G HN 0.528 nan 8.290 nan 0.000 0.522 81 C N -0.883 118.489 119.300 0.119 0.000 2.595 81 C HA 1.057 5.524 4.460 0.012 0.000 0.338 81 C C 0.871 175.920 174.990 0.099 0.000 1.219 81 C CA 0.229 59.321 59.018 0.122 0.000 1.811 81 C CB 1.467 29.237 27.740 0.050 0.000 2.313 81 C HN 1.334 nan 8.230 nan 0.000 0.499 82 G N -0.486 108.372 108.800 0.098 0.000 2.608 82 G HA2 0.829 4.796 3.960 0.012 0.000 0.291 82 G HA3 0.829 4.796 3.960 0.012 0.000 0.291 82 G C -2.007 172.920 174.900 0.045 0.000 1.425 82 G CA 0.110 45.248 45.100 0.063 0.000 0.787 82 G HN 1.296 nan 8.290 nan 0.000 0.484 83 A N -0.089 122.751 122.820 0.034 0.000 2.520 83 A HA 0.893 5.220 4.320 0.012 0.000 0.298 83 A C -0.491 177.133 177.584 0.066 0.000 1.051 83 A CA -0.339 51.723 52.037 0.041 0.000 0.690 83 A CB 1.596 20.592 19.000 -0.007 0.000 1.281 83 A HN 1.873 nan 8.150 nan 0.000 0.402 84 M N 1.294 120.969 119.600 0.123 0.000 2.484 84 M HA 0.771 5.258 4.480 0.012 0.000 0.289 84 M C -3.183 173.277 176.300 0.267 0.000 1.206 84 M CA -1.820 53.579 55.300 0.165 0.000 0.892 84 M CB 2.970 35.661 32.600 0.151 0.000 1.712 84 M HN 0.327 nan 8.290 nan 0.000 0.462 85 P HA 0.641 nan 4.420 nan 0.000 0.298 85 P C -1.775 175.729 177.300 0.339 0.000 1.314 85 P CA -0.183 63.040 63.100 0.206 0.000 0.854 85 P CB 1.012 32.768 31.700 0.094 0.000 1.019 86 F N -0.335 119.652 119.950 0.062 0.000 2.745 86 F HA 0.736 5.269 4.527 0.010 0.000 0.316 86 F C -1.253 174.570 175.800 0.038 0.000 1.155 86 F CA -1.528 56.504 58.000 0.054 0.000 0.937 86 F CB 1.515 40.561 39.000 0.077 0.000 1.361 86 F HN 0.225 nan 8.300 nan 0.000 0.472 87 R N 1.437 122.025 120.500 0.146 0.000 2.621 87 R HA 0.814 5.162 4.340 0.012 0.000 0.292 87 R C -2.192 174.166 176.300 0.097 0.000 0.969 87 R CA -0.802 55.299 56.100 0.001 0.000 0.887 87 R CB 2.242 32.550 30.300 0.014 0.000 1.180 87 R HN 0.739 nan 8.270 nan 0.000 0.450 88 V N 3.407 123.320 119.914 -0.003 0.000 2.483 88 V HA 0.357 4.485 4.120 0.012 0.000 0.295 88 V C -0.428 175.656 176.094 -0.016 0.000 1.035 88 V CA -0.671 61.649 62.300 0.034 0.000 0.896 88 V CB 1.782 33.591 31.823 -0.022 0.000 0.986 88 V HN 0.803 nan 8.190 nan 0.000 0.447 89 E N 5.946 126.151 120.200 0.008 0.000 2.158 89 E HA 0.706 5.064 4.350 0.012 0.000 0.271 89 E C -0.430 176.173 176.600 0.005 0.000 0.911 89 E CA -0.504 55.898 56.400 0.004 0.000 0.767 89 E CB 1.991 31.700 29.700 0.015 0.000 1.120 89 E HN 0.677 nan 8.360 nan 0.000 0.405 90 M N -0.246 119.360 119.600 0.010 0.000 3.557 90 M HA 0.520 5.007 4.480 0.012 0.000 0.301 90 M C -1.609 174.720 176.300 0.048 0.000 1.451 90 M CA -0.882 54.430 55.300 0.020 0.000 0.816 90 M CB 0.800 33.403 32.600 0.005 0.000 1.848 90 M HN 0.195 nan 8.290 nan 0.000 0.456 91 V N 1.565 121.515 119.914 0.060 0.000 2.483 91 V HA 0.594 4.721 4.120 0.012 0.000 0.295 91 V C -1.225 174.967 176.094 0.163 0.000 1.035 91 V CA -0.253 62.093 62.300 0.078 0.000 0.896 91 V CB 1.762 33.604 31.823 0.031 0.000 0.986 91 V HN 0.775 nan 8.190 nan 0.000 0.447 92 W N 6.118 127.410 121.300 -0.015 0.000 2.781 92 W HA 0.355 5.024 4.660 0.015 0.000 0.333 92 W C 0.136 176.653 176.519 -0.002 0.000 1.047 92 W CA -0.829 56.511 57.345 -0.008 0.000 1.236 92 W CB 1.375 30.831 29.460 -0.006 0.000 1.394 92 W HN 0.787 nan 8.180 nan 0.000 0.466 93 N N 3.694 121.854 118.700 -0.899 0.000 2.727 93 N HA -0.222 4.525 4.740 0.012 0.000 0.249 93 N C 0.783 176.067 175.510 -0.377 0.000 1.048 93 N CA 2.680 55.225 53.050 -0.842 0.000 0.714 93 N CB -1.196 36.610 38.487 -1.136 0.000 0.959 93 N HN 1.285 nan 8.380 nan 0.000 0.544 94 G N -1.810 106.856 108.800 -0.223 0.000 2.184 94 G HA2 -0.320 3.648 3.960 0.012 0.000 0.264 94 G HA3 -0.320 3.648 3.960 0.012 0.000 0.264 94 G C -0.173 174.684 174.900 -0.072 0.000 0.975 94 G CA 0.760 45.786 45.100 -0.123 0.000 0.642 94 G HN 0.682 nan 8.290 nan 0.000 0.536 95 Q N -0.252 119.517 119.800 -0.051 0.000 2.413 95 Q HA 0.487 4.835 4.340 0.012 0.000 0.276 95 Q C -2.929 173.095 176.000 0.041 0.000 1.099 95 Q CA -2.318 53.485 55.803 -0.001 0.000 0.814 95 Q CB 2.636 31.382 28.738 0.014 0.000 1.379 95 Q HN 0.080 nan 8.270 nan 0.000 0.436 96 P HA 0.070 nan 4.420 nan 0.000 0.267 96 P C -1.003 176.338 177.300 0.069 0.000 1.209 96 P CA 0.128 63.256 63.100 0.047 0.000 0.763 96 P CB 0.428 32.146 31.700 0.030 0.000 0.816 97 C N 2.984 122.331 119.300 0.079 0.000 3.108 97 C HA 0.918 5.385 4.460 0.012 0.000 0.321 97 C C -0.025 174.981 174.990 0.026 0.000 1.357 97 C CA -0.277 58.787 59.018 0.076 0.000 1.562 97 C CB 1.890 29.713 27.740 0.138 0.000 2.003 97 C HN 0.580 nan 8.230 nan 0.000 0.460 98 A N 0.751 123.571 122.820 -0.000 0.000 2.414 98 A HA 0.857 5.185 4.320 0.012 0.000 0.306 98 A C -1.694 175.846 177.584 -0.074 0.000 1.054 98 A CA -0.301 51.718 52.037 -0.030 0.000 0.724 98 A CB 1.280 20.270 19.000 -0.017 0.000 1.267 98 A HN 0.884 nan 8.150 nan 0.000 0.418 99 L N 1.739 122.888 121.223 -0.123 0.000 2.376 99 L HA 0.544 4.892 4.340 0.012 0.000 0.275 99 L C -1.404 175.344 176.870 -0.205 0.000 0.987 99 L CA -0.243 54.483 54.840 -0.190 0.000 0.828 99 L CB 1.815 43.672 42.059 -0.337 0.000 1.249 99 L HN 0.646 nan 8.230 nan 0.000 0.409 100 D N 4.338 124.647 120.400 -0.152 0.000 2.264 100 D HA 0.507 5.154 4.640 0.012 0.000 0.250 100 D C -0.630 175.535 176.300 -0.225 0.000 1.113 100 D CA 0.143 54.038 54.000 -0.176 0.000 0.871 100 D CB 2.156 42.908 40.800 -0.081 0.000 1.167 100 D HN 0.303 nan 8.370 nan 0.000 0.447 101 V N 2.588 122.229 119.914 -0.455 0.000 3.007 101 V HA 0.475 4.602 4.120 0.012 0.000 0.311 101 V C -0.083 175.783 176.094 -0.380 0.000 1.120 101 V CA -0.835 61.190 62.300 -0.458 0.000 0.980 101 V CB 2.531 33.770 31.823 -0.974 0.000 1.033 101 V HN 0.385 nan 8.190 nan 0.000 0.429 102 I N 2.830 123.407 120.570 0.012 0.000 2.436 102 I HA 0.460 4.637 4.170 0.012 0.000 0.289 102 I C -0.779 175.546 176.117 0.347 0.000 1.010 102 I CA -0.499 60.900 61.300 0.165 0.000 1.098 102 I CB 2.004 40.049 38.000 0.075 0.000 1.266 102 I HN 0.564 nan 8.210 nan 0.000 0.434 103 N N 5.201 124.183 118.700 0.470 0.000 2.430 103 N HA 0.467 5.215 4.740 0.012 0.000 0.292 103 N C -0.932 174.695 175.510 0.195 0.000 1.051 103 N CA -0.349 52.918 53.050 0.361 0.000 0.917 103 N CB 2.326 41.002 38.487 0.315 0.000 1.164 103 N HN 0.143 nan 8.380 nan 0.000 0.484 104 V N 3.370 123.379 119.914 0.158 0.000 2.417 104 V HA 0.495 4.623 4.120 0.012 0.000 0.291 104 V C 0.001 176.097 176.094 0.003 0.000 1.024 104 V CA -0.443 61.898 62.300 0.068 0.000 0.861 104 V CB 1.089 32.958 31.823 0.076 0.000 0.985 104 V HN 0.550 nan 8.190 nan 0.000 0.436 105 M N 4.742 124.313 119.600 -0.049 0.000 2.464 105 M HA 0.585 5.072 4.480 0.012 0.000 0.308 105 M C -0.606 175.591 176.300 -0.172 0.000 1.127 105 M CA -0.571 54.612 55.300 -0.196 0.000 0.913 105 M CB 2.904 35.292 32.600 -0.352 0.000 1.689 105 M HN 0.582 nan 8.290 nan 0.000 0.445 106 R N 1.955 122.311 120.500 -0.241 0.000 2.445 106 R HA 0.658 5.005 4.340 0.012 0.000 0.308 106 R C -1.830 174.284 176.300 -0.310 0.000 0.961 106 R CA -0.326 55.689 56.100 -0.142 0.000 0.862 106 R CB 1.207 31.475 30.300 -0.054 0.000 1.144 106 R HN 0.495 nan 8.270 nan 0.000 0.447 107 F N 2.425 122.357 119.950 -0.030 0.000 2.397 107 F HA 0.220 4.754 4.527 0.012 0.000 0.331 107 F C 0.722 176.515 175.800 -0.012 0.000 1.090 107 F CA -0.331 57.652 58.000 -0.029 0.000 1.065 107 F CB 1.118 40.095 39.000 -0.039 0.000 1.184 107 F HN 0.640 nan 8.300 nan 0.000 0.499 108 D N 0.351 120.856 120.400 0.175 0.000 2.478 108 D HA 0.056 4.703 4.640 0.012 0.000 0.274 108 D C 0.759 177.089 176.300 0.050 0.000 1.234 108 D CA -0.439 53.620 54.000 0.099 0.000 1.069 108 D CB 0.120 40.986 40.800 0.111 0.000 1.113 108 D HN 0.638 nan 8.370 nan 0.000 0.571 109 E N -0.783 119.369 120.200 -0.081 0.000 2.516 109 E HA -0.173 4.185 4.350 0.012 0.000 0.199 109 E C 0.163 176.519 176.600 -0.408 0.000 1.069 109 E CA 0.673 56.935 56.400 -0.229 0.000 0.876 109 E CB -0.444 29.072 29.700 -0.306 0.000 0.843 109 E HN 0.518 nan 8.360 nan 0.000 0.530 110 H N -0.171 118.932 119.070 0.055 0.000 2.592 110 H HA 0.267 4.831 4.556 0.013 0.000 0.279 110 H C 1.049 176.411 175.328 0.056 0.000 1.089 110 H CA 0.336 56.413 56.048 0.048 0.000 1.150 110 H CB 1.190 30.980 29.762 0.046 0.000 1.575 110 H HN 0.389 nan 8.280 nan 0.000 0.547 111 G N 1.828 110.711 108.800 0.138 0.000 2.148 111 G HA2 -0.291 3.676 3.960 0.012 0.000 0.254 111 G HA3 -0.291 3.676 3.960 0.012 0.000 0.254 111 G C 0.311 175.366 174.900 0.258 0.000 0.981 111 G CA -0.100 45.071 45.100 0.120 0.000 0.670 111 G HN 0.318 nan 8.290 nan 0.000 0.528 112 R N -0.653 120.010 120.500 0.272 0.000 2.536 112 R HA 0.634 4.981 4.340 0.012 0.000 0.279 112 R C 0.572 176.946 176.300 0.124 0.000 1.001 112 R CA -0.949 55.279 56.100 0.213 0.000 1.027 112 R CB 1.081 31.468 30.300 0.146 0.000 1.096 112 R HN 0.238 nan 8.270 nan 0.000 0.502 113 I N 2.462 122.939 120.570 -0.156 0.000 2.452 113 I HA -0.071 4.107 4.170 0.012 0.000 0.287 113 I C 1.309 177.318 176.117 -0.179 0.000 1.079 113 I CA 0.298 61.278 61.300 -0.533 0.000 1.387 113 I CB 1.089 38.572 38.000 -0.862 0.000 1.404 113 I HN 0.576 nan 8.210 nan 0.000 0.522 114 Q N 4.288 123.988 119.800 -0.166 0.000 2.259 114 Q HA 0.022 4.369 4.340 0.012 0.000 0.201 114 Q C 0.391 176.385 176.000 -0.009 0.000 0.938 114 Q CA 0.889 56.678 55.803 -0.023 0.000 0.872 114 Q CB 0.526 29.261 28.738 -0.005 0.000 0.971 114 Q HN 0.811 nan 8.270 nan 0.000 0.494 115 T N -1.310 113.197 114.554 -0.077 0.000 2.916 115 T HA 0.617 4.974 4.350 0.012 0.000 0.298 115 T C -0.660 174.000 174.700 -0.066 0.000 1.031 115 T CA -0.963 61.115 62.100 -0.037 0.000 0.993 115 T CB 1.475 70.328 68.868 -0.026 0.000 1.045 115 T HN 0.156 nan 8.240 nan 0.000 0.454 116 M N 2.182 121.790 119.600 0.013 0.000 2.395 116 M HA 0.641 5.128 4.480 0.012 0.000 0.307 116 M C -1.685 174.638 176.300 0.038 0.000 1.091 116 M CA -0.389 54.920 55.300 0.015 0.000 0.919 116 M CB 2.086 34.749 32.600 0.104 0.000 1.662 116 M HN 0.699 nan 8.290 nan 0.000 0.440 117 Q N 3.071 122.908 119.800 0.062 0.000 2.290 117 Q HA 0.821 5.168 4.340 0.012 0.000 0.269 117 Q C -1.402 174.680 176.000 0.136 0.000 1.016 117 Q CA -0.705 55.143 55.803 0.074 0.000 0.754 117 Q CB 2.281 31.038 28.738 0.032 0.000 1.247 117 Q HN 0.959 nan 8.270 nan 0.000 0.451 118 A N 3.061 125.969 122.820 0.148 0.000 2.256 118 A HA 0.536 4.864 4.320 0.012 0.000 0.317 118 A C -1.426 176.301 177.584 0.238 0.000 1.318 118 A CA -0.342 51.889 52.037 0.322 0.000 0.894 118 A CB 0.178 19.461 19.000 0.472 0.000 1.165 118 A HN 0.640 nan 8.150 nan 0.000 0.525 119 Y N 3.782 124.212 120.300 0.216 0.000 2.350 119 Y HA 0.532 5.084 4.550 0.005 0.000 0.340 119 Y C 0.318 176.368 175.900 0.251 0.000 1.006 119 Y CA 0.337 58.522 58.100 0.142 0.000 1.166 119 Y CB 0.691 39.174 38.460 0.039 0.000 1.168 119 Y HN 0.764 nan 8.280 nan 0.000 0.502 120 W N 1.365 122.725 121.300 0.100 0.000 3.189 120 W HA 0.552 5.220 4.660 0.014 0.000 0.314 120 W C -1.742 174.784 176.519 0.011 0.000 1.204 120 W CA -0.807 56.555 57.345 0.029 0.000 1.171 120 W CB 0.591 30.035 29.460 -0.027 0.000 1.394 120 W HN 0.557 nan 8.180 nan 0.000 0.568 121 S N -0.623 115.197 115.700 0.200 0.000 2.790 121 S HA 0.292 4.769 4.470 0.012 0.000 0.292 121 S C 0.711 175.435 174.600 0.206 0.000 1.197 121 S CA 0.031 58.235 58.200 0.006 0.000 0.851 121 S CB 1.745 64.883 63.200 -0.102 0.000 1.217 121 S HN 0.662 nan 8.310 nan 0.000 0.526 122 E N 1.081 121.319 120.200 0.064 0.000 2.265 122 E HA -0.120 4.238 4.350 0.012 0.000 0.196 122 E C 1.935 178.541 176.600 0.010 0.000 0.996 122 E CA 1.703 58.119 56.400 0.025 0.000 0.832 122 E CB -1.045 28.624 29.700 -0.051 0.000 0.756 122 E HN 0.894 nan 8.360 nan 0.000 0.491 123 V N -0.892 119.037 119.914 0.024 0.000 3.078 123 V HA -0.083 4.045 4.120 0.012 0.000 0.265 123 V C 0.892 177.002 176.094 0.026 0.000 1.122 123 V CA 1.694 64.004 62.300 0.017 0.000 1.141 123 V CB -1.102 30.731 31.823 0.018 0.000 0.735 123 V HN 0.063 nan 8.190 nan 0.000 0.498 124 N N 0.235 118.968 118.700 0.054 0.000 2.230 124 N HA 0.335 5.083 4.740 0.012 0.000 0.202 124 N C -0.149 175.356 175.510 -0.008 0.000 1.119 124 N CA -0.234 52.839 53.050 0.038 0.000 0.851 124 N CB 0.681 39.220 38.487 0.085 0.000 0.990 124 N HN 0.457 nan 8.380 nan 0.000 0.497 125 L N 1.366 122.571 121.223 -0.029 0.000 2.275 125 L HA 0.510 4.857 4.340 0.012 0.000 0.288 125 L C -0.177 176.656 176.870 -0.062 0.000 1.046 125 L CA -0.488 54.299 54.840 -0.087 0.000 0.805 125 L CB 0.919 42.872 42.059 -0.176 0.000 1.193 125 L HN 0.015 nan 8.230 nan 0.000 0.426 126 S N 4.028 119.705 115.700 -0.038 0.000 2.599 126 S HA 0.791 5.269 4.470 0.012 0.000 0.287 126 S C -0.429 174.191 174.600 0.033 0.000 1.105 126 S CA -0.399 57.800 58.200 -0.000 0.000 0.899 126 S CB 1.531 64.732 63.200 0.002 0.000 1.100 126 S HN 0.840 nan 8.310 nan 0.000 0.482 127 V N 0.000 119.950 119.914 0.060 0.000 2.409 127 V HA 0.000 4.127 4.120 0.012 0.000 0.244 127 V CA 0.000 62.349 62.300 0.081 0.000 1.235 127 V CB 0.000 31.891 31.823 0.113 0.000 1.184 127 V HN 0.000 nan 8.190 nan 0.000 0.556