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 3f4n_1_F DATA FIRST_RESID 2 DATA SEQUENCE ADLLLGVNID HIATLRNARG TIYPDPVQAA FIAEQAGADG ITVHLREDRR DATA SEQUENCE HITDRDVRIL RQTIQTRMNL EMAVTDEMVD IACDIKPHFC CLVPEKRQEV DATA SEQUENCE TTEGGLDVAG QVDKMTLAVG RLADVGILVS LFIDADFRQI DAAVAAGAPY DATA SEQUENCE IEIHTGAYAD ASTVLERQAE LMRIAKAATY AAGKGLKVNA GHGLTYHNVQ DATA SEQUENCE PIAALPEMHE LNIGHAIIGQ AVMTGLAAAV TDMKVLMREA RR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.595 177.584 0.019 0.000 1.274 2 A CA 0.000 52.065 52.037 0.047 0.000 0.836 2 A CB 0.000 19.038 19.000 0.064 0.000 0.831 3 D N 1.107 121.509 120.400 0.002 0.000 2.228 3 D HA 0.516 5.156 4.640 -0.000 0.000 0.247 3 D C 0.012 176.285 176.300 -0.045 0.000 0.995 3 D CA -0.415 53.576 54.000 -0.016 0.000 0.903 3 D CB 1.675 42.465 40.800 -0.018 0.000 1.205 3 D HN 0.453 nan 8.370 nan 0.000 0.459 4 L N 1.556 122.751 121.223 -0.048 0.000 2.513 4 L HA 0.156 4.496 4.340 -0.000 0.000 0.272 4 L C -0.801 176.006 176.870 -0.105 0.000 1.187 4 L CA 0.329 55.124 54.840 -0.075 0.000 0.895 4 L CB -0.227 41.801 42.059 -0.052 0.000 1.147 4 L HN 0.270 nan 8.230 nan 0.000 0.483 5 L N 5.335 126.453 121.223 -0.174 0.000 2.379 5 L HA 0.415 4.755 4.340 -0.000 0.000 0.269 5 L C -0.492 176.295 176.870 -0.138 0.000 1.084 5 L CA -0.857 53.881 54.840 -0.170 0.000 0.802 5 L CB 1.331 43.241 42.059 -0.249 0.000 1.175 5 L HN 0.498 nan 8.230 nan 0.000 0.448 6 L N 1.467 122.625 121.223 -0.109 0.000 2.305 6 L HA 0.689 5.029 4.340 -0.000 0.000 0.284 6 L C -0.027 176.784 176.870 -0.098 0.000 1.013 6 L CA 0.092 54.873 54.840 -0.098 0.000 0.819 6 L CB 1.383 43.394 42.059 -0.079 0.000 1.227 6 L HN 0.524 nan 8.230 nan 0.000 0.417 7 G N 4.849 113.585 108.800 -0.106 0.000 2.370 7 G HA2 0.553 4.513 3.960 -0.000 0.000 0.317 7 G HA3 0.553 4.513 3.960 -0.000 0.000 0.317 7 G C -1.259 173.588 174.900 -0.088 0.000 1.162 7 G CA -0.435 44.604 45.100 -0.102 0.000 0.922 7 G HN 0.477 nan 8.290 nan 0.000 0.454 8 V N 3.767 123.637 119.914 -0.074 0.000 2.364 8 V HA 0.190 4.310 4.120 -0.000 0.000 0.272 8 V C 0.138 176.192 176.094 -0.067 0.000 1.036 8 V CA -1.206 61.055 62.300 -0.065 0.000 0.880 8 V CB 1.241 33.035 31.823 -0.049 0.000 0.991 8 V HN 0.739 nan 8.190 nan 0.000 0.460 9 N N 5.218 123.875 118.700 -0.072 0.000 2.401 9 N HA 0.169 4.909 4.740 -0.000 0.000 0.255 9 N C 0.669 176.126 175.510 -0.088 0.000 1.110 9 N CA -0.305 52.693 53.050 -0.086 0.000 0.949 9 N CB 1.088 39.514 38.487 -0.100 0.000 1.110 9 N HN 0.761 nan 8.380 nan 0.000 0.490 10 I N -0.192 120.321 120.570 -0.094 0.000 3.810 10 I HA 0.168 4.338 4.170 -0.000 0.000 0.322 10 I C 0.448 176.479 176.117 -0.144 0.000 1.288 10 I CA -0.258 60.992 61.300 -0.084 0.000 1.143 10 I CB 0.091 38.058 38.000 -0.056 0.000 1.012 10 I HN 0.099 nan 8.210 nan 0.000 0.423 11 D N 2.053 122.283 120.400 -0.283 0.000 2.149 11 D HA -0.245 4.395 4.640 -0.000 0.000 0.194 11 D C 1.732 177.730 176.300 -0.503 0.000 1.001 11 D CA 1.993 55.654 54.000 -0.567 0.000 0.849 11 D CB -0.461 39.688 40.800 -1.085 0.000 0.939 11 D HN 0.639 nan 8.370 nan 0.000 0.449 12 H N -0.406 118.559 119.070 -0.174 0.000 2.555 12 H HA 0.064 4.619 4.556 -0.000 0.000 0.269 12 H C 1.936 177.256 175.328 -0.013 0.000 0.988 12 H CA -0.261 55.751 56.048 -0.061 0.000 1.178 12 H CB 0.318 30.108 29.762 0.046 0.000 1.373 12 H HN 0.092 nan 8.280 nan 0.000 0.588 13 I N 0.778 121.379 120.570 0.052 0.000 2.127 13 I HA -0.250 3.920 4.170 -0.000 0.000 0.241 13 I C 2.566 178.717 176.117 0.056 0.000 1.075 13 I CA 1.356 62.688 61.300 0.052 0.000 1.334 13 I CB -1.168 36.850 38.000 0.029 0.000 1.040 13 I HN 0.320 nan 8.210 nan 0.000 0.405 14 A N 0.270 123.109 122.820 0.032 0.000 2.015 14 A HA -0.153 4.167 4.320 -0.000 0.000 0.219 14 A C 2.374 180.014 177.584 0.094 0.000 1.163 14 A CA 1.997 54.067 52.037 0.056 0.000 0.646 14 A CB -0.961 18.076 19.000 0.062 0.000 0.806 14 A HN 0.428 nan 8.150 nan 0.000 0.448 15 T N 0.319 114.952 114.554 0.132 0.000 2.635 15 T HA -0.197 4.153 4.350 -0.000 0.000 0.267 15 T C 1.804 176.572 174.700 0.113 0.000 1.040 15 T CA 1.729 63.934 62.100 0.175 0.000 1.156 15 T CB -0.385 68.652 68.868 0.282 0.000 0.863 15 T HN 0.299 nan 8.240 nan 0.000 0.430 16 L N 1.264 122.549 121.223 0.104 0.000 2.056 16 L HA 0.060 4.400 4.340 -0.000 0.000 0.207 16 L C 2.506 179.410 176.870 0.056 0.000 1.078 16 L CA 1.661 56.549 54.840 0.080 0.000 0.749 16 L CB -0.802 41.309 42.059 0.086 0.000 0.901 16 L HN 0.125 nan 8.230 nan 0.000 0.433 17 R N -0.438 120.089 120.500 0.045 0.000 2.082 17 R HA -0.191 4.149 4.340 -0.000 0.000 0.234 17 R C 1.833 178.115 176.300 -0.030 0.000 1.136 17 R CA 1.951 58.046 56.100 -0.008 0.000 0.935 17 R CB -0.271 30.023 30.300 -0.009 0.000 0.842 17 R HN 0.426 nan 8.270 nan 0.000 0.430 18 N N 0.816 119.517 118.700 0.002 0.000 2.443 18 N HA -0.102 4.638 4.740 -0.000 0.000 0.184 18 N C 1.433 176.943 175.510 0.001 0.000 1.037 18 N CA 1.002 54.050 53.050 -0.002 0.000 0.896 18 N CB -0.362 38.135 38.487 0.015 0.000 0.959 18 N HN 0.350 nan 8.380 nan 0.000 0.442 19 A N 0.635 123.463 122.820 0.015 0.000 1.971 19 A HA -0.178 4.142 4.320 -0.000 0.000 0.222 19 A C 2.240 179.821 177.584 -0.005 0.000 1.182 19 A CA 1.683 53.728 52.037 0.014 0.000 0.649 19 A CB -0.099 18.917 19.000 0.027 0.000 0.818 19 A HN 0.076 nan 8.150 nan 0.000 0.458 20 R N -3.482 117.000 120.500 -0.030 0.000 2.412 20 R HA 0.223 4.563 4.340 -0.000 0.000 0.212 20 R C 1.295 177.555 176.300 -0.068 0.000 0.878 20 R CA 0.931 57.002 56.100 -0.049 0.000 1.022 20 R CB -0.318 29.934 30.300 -0.080 0.000 1.265 20 R HN 0.989 nan 8.270 nan 0.000 0.620 21 G N 1.722 110.473 108.800 -0.082 0.000 2.136 21 G HA2 -0.295 3.664 3.960 -0.000 0.000 0.242 21 G HA3 -0.295 3.664 3.960 -0.000 0.000 0.242 21 G C 0.317 175.139 174.900 -0.130 0.000 0.989 21 G CA 0.770 45.820 45.100 -0.083 0.000 0.682 21 G HN 0.455 nan 8.290 nan 0.000 0.522 22 T N -2.220 112.197 114.554 -0.228 0.000 2.788 22 T HA 0.621 4.971 4.350 -0.000 0.000 0.280 22 T C 1.695 176.198 174.700 -0.329 0.000 0.984 22 T CA -0.095 61.776 62.100 -0.382 0.000 0.972 22 T CB 1.753 70.099 68.868 -0.870 0.000 1.039 22 T HN 0.401 nan 8.240 nan 0.000 0.530 23 I N 0.037 120.424 120.570 -0.306 0.000 2.500 23 I HA 0.089 4.259 4.170 -0.000 0.000 0.252 23 I C 0.146 176.223 176.117 -0.066 0.000 1.142 23 I CA 0.352 61.585 61.300 -0.113 0.000 1.451 23 I CB -0.002 38.002 38.000 0.008 0.000 1.093 23 I HN 0.723 nan 8.210 nan 0.000 0.430 24 Y N 0.819 121.133 120.300 0.022 0.000 2.534 24 Y HA 0.697 5.247 4.550 -0.000 0.000 0.329 24 Y C -2.716 173.199 175.900 0.025 0.000 1.154 24 Y CA -4.011 54.104 58.100 0.025 0.000 1.192 24 Y CB -0.903 37.570 38.460 0.023 0.000 1.275 24 Y HN -0.168 nan 8.280 nan 0.000 0.491 25 P HA 0.050 nan 4.420 nan 0.000 0.275 25 P C -1.010 176.366 177.300 0.126 0.000 1.228 25 P CA -0.021 63.212 63.100 0.221 0.000 0.786 25 P CB 1.271 33.064 31.700 0.155 0.000 0.927 26 D N 3.182 123.654 120.400 0.120 0.000 2.280 26 D HA 0.211 4.851 4.640 -0.000 0.000 0.236 26 D C -1.666 174.670 176.300 0.059 0.000 1.082 26 D CA -2.487 51.561 54.000 0.080 0.000 0.834 26 D CB 1.154 42.009 40.800 0.092 0.000 1.100 26 D HN 0.028 nan 8.370 nan 0.000 0.486 27 P HA -0.158 nan 4.420 nan 0.000 0.217 27 P C 1.572 178.860 177.300 -0.020 0.000 1.148 27 P CA 0.606 63.708 63.100 0.003 0.000 0.828 27 P CB 0.394 32.087 31.700 -0.010 0.000 0.783 28 V N -0.140 119.767 119.914 -0.012 0.000 2.392 28 V HA -0.285 3.835 4.120 -0.000 0.000 0.249 28 V C 2.687 178.775 176.094 -0.010 0.000 1.059 28 V CA 1.976 64.244 62.300 -0.053 0.000 1.051 28 V CB -1.244 30.576 31.823 -0.005 0.000 0.658 28 V HN 0.216 nan 8.190 nan 0.000 0.455 29 Q N -0.070 119.803 119.800 0.121 0.000 2.046 29 Q HA -0.191 4.149 4.340 -0.000 0.000 0.200 29 Q C 2.295 178.393 176.000 0.162 0.000 0.975 29 Q CA 1.830 57.770 55.803 0.228 0.000 0.836 29 Q CB -0.285 28.552 28.738 0.165 0.000 0.896 29 Q HN 0.624 nan 8.270 nan 0.000 0.428 30 A N 0.708 123.572 122.820 0.074 0.000 1.978 30 A HA -0.145 4.175 4.320 -0.000 0.000 0.220 30 A C 2.229 179.823 177.584 0.015 0.000 1.170 30 A CA 1.654 53.719 52.037 0.047 0.000 0.636 30 A CB -0.837 18.177 19.000 0.023 0.000 0.810 30 A HN 0.559 nan 8.150 nan 0.000 0.448 31 A N -1.022 121.760 122.820 -0.063 0.000 1.898 31 A HA 0.016 4.336 4.320 -0.000 0.000 0.216 31 A C 1.990 179.505 177.584 -0.115 0.000 1.181 31 A CA 1.348 53.298 52.037 -0.145 0.000 0.620 31 A CB -0.720 18.120 19.000 -0.267 0.000 0.819 31 A HN 0.509 nan 8.150 nan 0.000 0.442 32 F N 0.075 120.027 119.950 0.003 0.000 2.075 32 F HA -0.144 4.383 4.527 -0.000 0.000 0.297 32 F C 2.262 178.063 175.800 0.001 0.000 1.113 32 F CA 1.328 59.329 58.000 0.002 0.000 1.218 32 F CB -0.382 38.620 39.000 0.004 0.000 0.984 32 F HN 0.105 nan 8.300 nan 0.000 0.472 33 I N 0.244 120.946 120.570 0.220 0.000 2.113 33 I HA -0.408 3.762 4.170 -0.000 0.000 0.242 33 I C 2.680 178.842 176.117 0.076 0.000 1.064 33 I CA 1.481 62.851 61.300 0.116 0.000 1.320 33 I CB -0.859 37.193 38.000 0.087 0.000 1.028 33 I HN 0.164 nan 8.210 nan 0.000 0.406 34 A N 0.289 123.142 122.820 0.055 0.000 1.873 34 A HA -0.212 4.108 4.320 -0.000 0.000 0.215 34 A C 2.197 179.794 177.584 0.022 0.000 1.186 34 A CA 1.629 53.681 52.037 0.025 0.000 0.616 34 A CB -0.615 18.386 19.000 0.001 0.000 0.823 34 A HN 0.458 nan 8.150 nan 0.000 0.442 35 E N -0.519 119.698 120.200 0.028 0.000 2.204 35 E HA -0.205 4.145 4.350 -0.000 0.000 0.195 35 E C 1.975 178.600 176.600 0.042 0.000 0.990 35 E CA 1.252 57.667 56.400 0.026 0.000 0.821 35 E CB -0.120 29.597 29.700 0.028 0.000 0.750 35 E HN 0.734 nan 8.360 nan 0.000 0.477 36 Q N -0.724 119.114 119.800 0.062 0.000 2.392 36 Q HA 0.140 4.480 4.340 -0.000 0.000 0.203 36 Q C 1.257 177.277 176.000 0.033 0.000 0.917 36 Q CA 0.362 56.196 55.803 0.051 0.000 0.939 36 Q CB 0.685 29.461 28.738 0.063 0.000 1.063 36 Q HN 0.110 nan 8.270 nan 0.000 0.516 37 A N -0.347 122.491 122.820 0.030 0.000 2.379 37 A HA 0.471 4.791 4.320 -0.000 0.000 0.236 37 A C 1.222 178.814 177.584 0.014 0.000 1.272 37 A CA 0.588 52.638 52.037 0.022 0.000 0.886 37 A CB 0.062 19.078 19.000 0.025 0.000 0.962 37 A HN 0.363 nan 8.150 nan 0.000 0.504 38 G N -1.906 106.899 108.800 0.009 0.000 2.229 38 G HA2 0.166 4.125 3.960 -0.000 0.000 0.189 38 G HA3 0.166 4.125 3.960 -0.000 0.000 0.189 38 G C 0.510 175.402 174.900 -0.013 0.000 1.000 38 G CA -0.033 45.066 45.100 -0.002 0.000 0.663 38 G HN 1.485 nan 8.290 nan 0.000 0.493 39 A N 0.368 123.180 122.820 -0.013 0.000 2.483 39 A HA 0.526 4.846 4.320 -0.000 0.000 0.238 39 A C 0.932 178.497 177.584 -0.033 0.000 1.070 39 A CA 1.056 53.076 52.037 -0.028 0.000 0.770 39 A CB 0.268 19.251 19.000 -0.027 0.000 1.008 39 A HN 0.223 nan 8.150 nan 0.000 0.497 40 D N 0.373 120.744 120.400 -0.048 0.000 2.441 40 D HA 0.287 4.926 4.640 -0.000 0.000 0.210 40 D C 0.638 176.909 176.300 -0.048 0.000 1.102 40 D CA 1.211 55.181 54.000 -0.050 0.000 0.840 40 D CB 0.873 41.632 40.800 -0.070 0.000 0.990 40 D HN 0.746 nan 8.370 nan 0.000 0.505 41 G N 0.343 109.112 108.800 -0.052 0.000 2.576 41 G HA2 0.478 4.438 3.960 -0.000 0.000 0.290 41 G HA3 0.478 4.438 3.960 -0.000 0.000 0.290 41 G C -1.812 173.059 174.900 -0.049 0.000 1.442 41 G CA -0.489 44.588 45.100 -0.040 0.000 0.792 41 G HN -0.086 nan 8.290 nan 0.000 0.491 42 I N 1.193 121.738 120.570 -0.041 0.000 2.447 42 I HA 0.433 4.603 4.170 -0.000 0.000 0.287 42 I C -0.142 175.948 176.117 -0.045 0.000 1.023 42 I CA -0.447 60.822 61.300 -0.052 0.000 1.083 42 I CB 1.459 39.420 38.000 -0.065 0.000 1.245 42 I HN 0.357 nan 8.210 nan 0.000 0.434 43 T N 6.001 120.519 114.554 -0.059 0.000 2.895 43 T HA 0.734 5.083 4.350 -0.000 0.000 0.283 43 T C -0.170 174.498 174.700 -0.053 0.000 1.014 43 T CA -0.534 61.531 62.100 -0.058 0.000 1.037 43 T CB 2.192 71.008 68.868 -0.086 0.000 1.006 43 T HN 0.455 nan 8.240 nan 0.000 0.468 44 V N 0.315 120.212 119.914 -0.028 0.000 2.888 44 V HA 0.505 4.625 4.120 -0.000 0.000 0.309 44 V C -0.942 175.194 176.094 0.070 0.000 1.114 44 V CA -1.033 61.265 62.300 -0.003 0.000 0.940 44 V CB 1.858 33.681 31.823 0.000 0.000 1.021 44 V HN 1.055 nan 8.190 nan 0.000 0.426 45 H N 4.209 123.268 119.070 -0.018 0.000 2.690 45 H HA 0.529 5.085 4.556 -0.000 0.000 0.280 45 H C -0.861 174.513 175.328 0.077 0.000 1.138 45 H CA -1.002 55.065 56.048 0.031 0.000 1.241 45 H CB 1.509 31.300 29.762 0.047 0.000 1.394 45 H HN 0.731 nan 8.280 nan 0.000 0.489 46 L N 6.718 128.081 121.223 0.233 0.000 2.515 46 L HA 0.141 4.481 4.340 -0.000 0.000 0.281 46 L C -0.085 176.819 176.870 0.058 0.000 1.131 46 L CA 0.204 55.099 54.840 0.091 0.000 0.905 46 L CB -0.178 41.921 42.059 0.067 0.000 1.246 46 L HN 0.634 nan 8.230 nan 0.000 0.463 47 R N 3.150 123.519 120.500 -0.218 0.000 2.490 47 R HA 0.111 4.450 4.340 -0.000 0.000 0.278 47 R C 1.038 177.269 176.300 -0.114 0.000 1.069 47 R CA -0.388 55.556 56.100 -0.260 0.000 1.080 47 R CB 0.640 30.663 30.300 -0.461 0.000 1.030 47 R HN 0.637 nan 8.270 nan 0.000 0.491 48 E N 1.535 121.702 120.200 -0.055 0.000 2.136 48 E HA -0.290 4.060 4.350 -0.000 0.000 0.202 48 E C 0.884 177.448 176.600 -0.060 0.000 1.019 48 E CA 2.183 58.561 56.400 -0.037 0.000 0.819 48 E CB 0.073 29.763 29.700 -0.017 0.000 0.739 48 E HN 0.707 nan 8.360 nan 0.000 0.458 49 D N -0.225 120.120 120.400 -0.092 0.000 2.349 49 D HA -0.131 4.509 4.640 -0.000 0.000 0.224 49 D C -0.138 176.092 176.300 -0.118 0.000 1.029 49 D CA 0.099 54.043 54.000 -0.094 0.000 0.879 49 D CB -0.088 40.656 40.800 -0.093 0.000 0.906 49 D HN 0.039 nan 8.370 nan 0.000 0.528 50 R N 0.527 120.942 120.500 -0.142 0.000 3.266 50 R HA -0.267 4.072 4.340 -0.000 0.000 0.245 50 R C 1.176 177.367 176.300 -0.182 0.000 0.941 50 R CA 0.766 56.777 56.100 -0.148 0.000 0.638 50 R CB -3.021 27.231 30.300 -0.080 0.000 1.019 50 R HN 0.503 nan 8.270 nan 0.000 0.462 51 R N 0.790 121.113 120.500 -0.294 0.000 2.094 51 R HA -0.227 4.113 4.340 -0.000 0.000 0.239 51 R C 1.563 177.735 176.300 -0.214 0.000 1.137 51 R CA 2.531 58.461 56.100 -0.283 0.000 0.943 51 R CB -0.001 30.064 30.300 -0.393 0.000 0.850 51 R HN 0.752 nan 8.270 nan 0.000 0.433 52 H N -1.013 118.013 119.070 -0.074 0.000 2.429 52 H HA 0.293 4.848 4.556 -0.000 0.000 0.303 52 H C 0.528 175.823 175.328 -0.056 0.000 1.201 52 H CA -0.549 55.465 56.048 -0.057 0.000 1.776 52 H CB -0.542 29.178 29.762 -0.069 0.000 1.505 52 H HN -0.081 nan 8.280 nan 0.000 0.631 53 I N 3.900 124.634 120.570 0.274 0.000 2.668 53 I HA 0.056 4.226 4.170 -0.000 0.000 0.285 53 I C 0.721 176.857 176.117 0.032 0.000 1.168 53 I CA 0.529 61.902 61.300 0.123 0.000 1.424 53 I CB 0.043 38.129 38.000 0.144 0.000 1.377 53 I HN 0.684 nan 8.210 nan 0.000 0.560 54 T N 1.580 116.143 114.554 0.014 0.000 2.938 54 T HA 0.316 4.666 4.350 -0.000 0.000 0.285 54 T C 0.909 175.609 174.700 -0.001 0.000 1.028 54 T CA -0.799 61.297 62.100 -0.006 0.000 1.005 54 T CB 1.960 70.822 68.868 -0.010 0.000 1.157 54 T HN 0.518 nan 8.240 nan 0.000 0.550 55 D N -0.025 120.371 120.400 -0.006 0.000 2.149 55 D HA -0.154 4.486 4.640 -0.000 0.000 0.198 55 D C 2.081 178.381 176.300 -0.000 0.000 0.990 55 D CA 0.829 54.828 54.000 -0.002 0.000 0.839 55 D CB -0.041 40.757 40.800 -0.004 0.000 0.948 55 D HN 0.478 nan 8.370 nan 0.000 0.460 56 R N 1.561 122.060 120.500 -0.001 0.000 2.081 56 R HA -0.147 4.193 4.340 -0.000 0.000 0.235 56 R C 1.279 177.580 176.300 0.001 0.000 1.131 56 R CA 1.366 57.467 56.100 0.001 0.000 0.960 56 R CB -0.377 29.923 30.300 0.001 0.000 0.856 56 R HN 0.079 nan 8.270 nan 0.000 0.436 57 D N 0.267 120.668 120.400 0.001 0.000 2.104 57 D HA -0.122 4.518 4.640 -0.000 0.000 0.194 57 D C 1.993 178.289 176.300 -0.006 0.000 0.994 57 D CA 1.282 55.282 54.000 -0.001 0.000 0.830 57 D CB -0.150 40.652 40.800 0.004 0.000 0.959 57 D HN 0.098 nan 8.370 nan 0.000 0.452 58 V N 1.042 120.955 119.914 -0.001 0.000 2.515 58 V HA -0.172 3.947 4.120 -0.000 0.000 0.250 58 V C 2.362 178.453 176.094 -0.005 0.000 1.058 58 V CA 1.411 63.710 62.300 -0.001 0.000 1.064 58 V CB -0.269 31.558 31.823 0.008 0.000 0.675 58 V HN 0.143 nan 8.190 nan 0.000 0.461 59 R N -0.482 120.017 120.500 -0.003 0.000 2.119 59 R HA 0.091 4.431 4.340 -0.000 0.000 0.222 59 R C 2.142 178.440 176.300 -0.004 0.000 1.088 59 R CA 1.062 57.161 56.100 -0.002 0.000 0.984 59 R CB -0.219 30.082 30.300 0.001 0.000 0.884 59 R HN 0.427 nan 8.270 nan 0.000 0.447 60 I N 0.740 121.307 120.570 -0.005 0.000 2.406 60 I HA -0.211 3.959 4.170 -0.000 0.000 0.249 60 I C 2.075 178.174 176.117 -0.029 0.000 1.122 60 I CA 1.047 62.343 61.300 -0.007 0.000 1.431 60 I CB -0.115 37.886 38.000 0.002 0.000 1.087 60 I HN 0.072 nan 8.210 nan 0.000 0.424 61 L N 0.306 121.503 121.223 -0.044 0.000 2.083 61 L HA -0.193 4.147 4.340 -0.000 0.000 0.209 61 L C 2.667 179.501 176.870 -0.061 0.000 1.083 61 L CA 1.017 55.811 54.840 -0.077 0.000 0.752 61 L CB -0.444 41.573 42.059 -0.070 0.000 0.899 61 L HN 0.171 nan 8.230 nan 0.000 0.433 62 R N 0.221 120.702 120.500 -0.031 0.000 2.200 62 R HA -0.171 4.169 4.340 -0.000 0.000 0.234 62 R C 1.945 178.235 176.300 -0.016 0.000 1.127 62 R CA 1.492 57.581 56.100 -0.018 0.000 0.989 62 R CB -0.101 30.195 30.300 -0.007 0.000 0.869 62 R HN 0.465 nan 8.270 nan 0.000 0.459 63 Q N -2.028 117.762 119.800 -0.017 0.000 2.350 63 Q HA 0.079 4.419 4.340 -0.000 0.000 0.225 63 Q C 1.028 177.028 176.000 0.000 0.000 0.878 63 Q CA 1.129 56.931 55.803 -0.001 0.000 0.935 63 Q CB 1.145 29.889 28.738 0.010 0.000 1.099 63 Q HN 0.514 nan 8.270 nan 0.000 0.527 64 T N -2.313 112.213 114.554 -0.046 0.000 3.000 64 T HA 0.251 4.601 4.350 -0.000 0.000 0.248 64 T C 0.895 175.488 174.700 -0.179 0.000 1.034 64 T CA -0.322 61.726 62.100 -0.087 0.000 1.060 64 T CB 0.049 68.807 68.868 -0.184 0.000 0.983 64 T HN -0.031 nan 8.240 nan 0.000 0.482 65 I N 2.906 123.376 120.570 -0.166 0.000 2.821 65 I HA -0.035 4.135 4.170 -0.000 0.000 0.294 65 I C 1.410 177.487 176.117 -0.065 0.000 1.210 65 I CA 0.393 61.605 61.300 -0.147 0.000 1.430 65 I CB 0.730 38.671 38.000 -0.099 0.000 1.356 65 I HN 0.343 nan 8.210 nan 0.000 0.563 66 Q N 3.480 123.255 119.800 -0.042 0.000 2.384 66 Q HA -0.019 4.321 4.340 -0.000 0.000 0.207 66 Q C 1.371 177.367 176.000 -0.007 0.000 0.904 66 Q CA 0.781 56.591 55.803 0.011 0.000 0.933 66 Q CB 0.378 29.157 28.738 0.069 0.000 1.077 66 Q HN 0.922 nan 8.270 nan 0.000 0.522 67 T N -0.406 114.132 114.554 -0.027 0.000 2.759 67 T HA 0.233 4.583 4.350 -0.000 0.000 0.181 67 T C 0.488 175.151 174.700 -0.061 0.000 0.682 67 T CA -0.528 61.548 62.100 -0.039 0.000 2.176 67 T CB 0.150 68.997 68.868 -0.035 0.000 2.720 67 T HN 0.096 nan 8.240 nan 0.000 0.380 68 R N 0.552 121.020 120.500 -0.054 0.000 2.725 68 R HA 0.610 4.950 4.340 -0.000 0.000 0.277 68 R C -1.226 175.098 176.300 0.040 0.000 0.987 68 R CA -1.000 55.077 56.100 -0.039 0.000 0.901 68 R CB 1.630 31.812 30.300 -0.196 0.000 1.207 68 R HN 0.694 nan 8.270 nan 0.000 0.463 69 M N 2.399 122.040 119.600 0.068 0.000 2.216 69 M HA 0.237 4.717 4.480 -0.000 0.000 0.356 69 M C -0.919 175.468 176.300 0.145 0.000 1.205 69 M CA -0.202 55.139 55.300 0.068 0.000 1.122 69 M CB 0.803 33.423 32.600 0.035 0.000 1.571 69 M HN 0.724 nan 8.290 nan 0.000 0.464 70 N N 5.513 124.271 118.700 0.097 0.000 2.569 70 N HA 0.305 5.045 4.740 -0.000 0.000 0.254 70 N C -2.042 173.488 175.510 0.033 0.000 1.004 70 N CA -0.648 52.465 53.050 0.105 0.000 0.904 70 N CB 1.015 39.515 38.487 0.021 0.000 1.165 70 N HN 0.665 nan 8.380 nan 0.000 0.513 71 L N 2.479 123.726 121.223 0.041 0.000 2.260 71 L HA 0.479 4.819 4.340 -0.000 0.000 0.289 71 L C -0.105 176.759 176.870 -0.010 0.000 1.057 71 L CA 0.052 54.903 54.840 0.018 0.000 0.811 71 L CB 0.326 42.400 42.059 0.025 0.000 1.184 71 L HN 0.521 nan 8.230 nan 0.000 0.429 72 E N 6.874 127.050 120.200 -0.041 0.000 2.227 72 E HA 0.601 4.950 4.350 -0.000 0.000 0.282 72 E C -0.675 175.861 176.600 -0.108 0.000 1.015 72 E CA -0.256 56.051 56.400 -0.155 0.000 0.823 72 E CB 1.237 30.753 29.700 -0.306 0.000 1.081 72 E HN 0.753 nan 8.360 nan 0.000 0.396 73 M N -0.013 119.510 119.600 -0.130 0.000 2.603 73 M HA 0.647 5.127 4.480 -0.000 0.000 0.275 73 M C -1.299 175.001 176.300 -0.001 0.000 1.226 73 M CA -1.058 54.250 55.300 0.014 0.000 0.870 73 M CB 1.419 34.045 32.600 0.043 0.000 1.716 73 M HN 0.355 nan 8.290 nan 0.000 0.482 74 A N 1.048 123.914 122.820 0.077 0.000 2.313 74 A HA 0.638 4.958 4.320 -0.000 0.000 0.261 74 A C -0.000 177.610 177.584 0.043 0.000 1.090 74 A CA -0.654 51.422 52.037 0.064 0.000 0.807 74 A CB 0.506 19.558 19.000 0.087 0.000 1.055 74 A HN 0.780 nan 8.150 nan 0.000 0.492 75 V N 2.312 122.249 119.914 0.038 0.000 2.125 75 V HA 0.284 4.404 4.120 -0.000 0.000 0.263 75 V C 0.517 176.627 176.094 0.027 0.000 1.365 75 V CA 0.299 62.617 62.300 0.030 0.000 1.276 75 V CB -0.816 31.026 31.823 0.030 0.000 1.350 75 V HN 0.965 nan 8.190 nan 0.000 0.487 76 T N -2.480 112.089 114.554 0.026 0.000 2.856 76 T HA 0.400 4.750 4.350 -0.000 0.000 0.283 76 T C 0.684 175.394 174.700 0.016 0.000 1.008 76 T CA -0.610 61.502 62.100 0.021 0.000 0.997 76 T CB 2.102 70.982 68.868 0.021 0.000 0.992 76 T HN 0.249 nan 8.240 nan 0.000 0.454 77 D N 1.307 121.714 120.400 0.013 0.000 2.268 77 D HA -0.261 4.379 4.640 -0.000 0.000 0.189 77 D C 1.960 178.266 176.300 0.009 0.000 1.010 77 D CA 2.529 56.535 54.000 0.010 0.000 0.862 77 D CB -0.073 40.732 40.800 0.007 0.000 0.943 77 D HN 0.976 nan 8.370 nan 0.000 0.451 78 E N -0.379 119.826 120.200 0.009 0.000 2.077 78 E HA -0.194 4.155 4.350 -0.000 0.000 0.193 78 E C 1.911 178.517 176.600 0.010 0.000 0.989 78 E CA 1.150 57.554 56.400 0.008 0.000 0.800 78 E CB -0.216 29.488 29.700 0.006 0.000 0.746 78 E HN 0.137 nan 8.360 nan 0.000 0.452 79 M N 0.879 120.488 119.600 0.015 0.000 2.159 79 M HA -0.090 4.390 4.480 -0.000 0.000 0.263 79 M C 2.336 178.645 176.300 0.015 0.000 1.063 79 M CA 0.942 56.254 55.300 0.020 0.000 1.110 79 M CB -0.564 32.054 32.600 0.030 0.000 1.374 79 M HN 0.149 nan 8.290 nan 0.000 0.411 80 V N 0.781 120.702 119.914 0.012 0.000 2.427 80 V HA -0.253 3.866 4.120 -0.000 0.000 0.248 80 V C 1.624 177.720 176.094 0.004 0.000 1.051 80 V CA 1.947 64.252 62.300 0.008 0.000 1.048 80 V CB -0.931 30.897 31.823 0.008 0.000 0.666 80 V HN 0.360 nan 8.190 nan 0.000 0.456 81 D N 0.194 120.597 120.400 0.004 0.000 2.117 81 D HA -0.119 4.521 4.640 -0.000 0.000 0.198 81 D C 2.010 178.311 176.300 0.002 0.000 0.982 81 D CA 1.147 55.148 54.000 0.002 0.000 0.828 81 D CB -0.226 40.575 40.800 0.002 0.000 0.967 81 D HN 0.375 nan 8.370 nan 0.000 0.464 82 I N 1.011 121.584 120.570 0.004 0.000 2.226 82 I HA -0.281 3.889 4.170 -0.000 0.000 0.245 82 I C 2.395 178.514 176.117 0.003 0.000 1.100 82 I CA 1.071 62.373 61.300 0.005 0.000 1.374 82 I CB -0.250 37.755 38.000 0.008 0.000 1.057 82 I HN -0.001 nan 8.210 nan 0.000 0.413 83 A N -0.267 122.556 122.820 0.004 0.000 1.933 83 A HA -0.232 4.088 4.320 -0.000 0.000 0.218 83 A C 2.289 179.868 177.584 -0.007 0.000 1.175 83 A CA 1.751 53.788 52.037 0.000 0.000 0.628 83 A CB -1.166 17.835 19.000 0.002 0.000 0.814 83 A HN 0.574 nan 8.150 nan 0.000 0.444 84 C N -0.457 118.839 119.300 -0.007 0.000 2.491 84 C HA 0.043 4.503 4.460 -0.000 0.000 0.277 84 C C 2.109 177.093 174.990 -0.011 0.000 1.455 84 C CA 0.875 59.885 59.018 -0.012 0.000 1.758 84 C CB -1.127 26.607 27.740 -0.010 0.000 1.745 84 C HN 0.786 nan 8.230 nan 0.000 0.558 85 D N 0.658 121.054 120.400 -0.007 0.000 2.735 85 D HA 0.002 4.642 4.640 -0.000 0.000 0.267 85 D C 1.982 178.278 176.300 -0.006 0.000 1.081 85 D CA 0.620 54.616 54.000 -0.006 0.000 0.980 85 D CB -0.262 40.536 40.800 -0.003 0.000 1.129 85 D HN 0.119 nan 8.370 nan 0.000 0.459 86 I N 0.760 121.327 120.570 -0.004 0.000 2.194 86 I HA -0.203 3.967 4.170 -0.000 0.000 0.246 86 I C 0.655 176.768 176.117 -0.007 0.000 1.093 86 I CA 1.193 62.490 61.300 -0.004 0.000 1.355 86 I CB -0.840 37.160 38.000 0.000 0.000 1.046 86 I HN 0.317 nan 8.210 nan 0.000 0.413 87 K N 0.129 120.521 120.400 -0.013 0.000 3.372 87 K HA -0.125 4.195 4.320 -0.000 0.000 0.272 87 K C -2.274 174.311 176.600 -0.024 0.000 1.037 87 K CA -0.202 56.069 56.287 -0.026 0.000 0.777 87 K CB -1.289 31.194 32.500 -0.028 0.000 1.347 87 K HN 0.322 nan 8.250 nan 0.000 0.460 88 P HA -0.010 nan 4.420 nan 0.000 0.274 88 P C 0.442 177.732 177.300 -0.018 0.000 1.237 88 P CA -0.036 63.069 63.100 0.008 0.000 0.793 88 P CB 0.768 32.484 31.700 0.027 0.000 0.977 89 H N 1.010 120.020 119.070 -0.100 0.000 2.352 89 H HA 0.017 4.573 4.556 -0.000 0.000 0.299 89 H C -0.040 175.032 175.328 -0.426 0.000 1.097 89 H CA 1.572 57.467 56.048 -0.255 0.000 1.311 89 H CB -0.139 29.479 29.762 -0.240 0.000 1.377 89 H HN 0.280 nan 8.280 nan 0.000 0.504 90 F N -1.028 118.943 119.950 0.035 0.000 2.561 90 F HA 0.412 4.939 4.527 -0.000 0.000 0.321 90 F C -0.599 175.161 175.800 -0.067 0.000 1.065 90 F CA -0.917 57.045 58.000 -0.064 0.000 0.934 90 F CB 1.608 40.565 39.000 -0.073 0.000 1.215 90 F HN -0.033 nan 8.300 nan 0.000 0.471 91 C N 1.849 121.228 119.300 0.131 0.000 2.455 91 C HA 0.600 5.060 4.460 -0.000 0.000 0.320 91 C C -0.787 174.228 174.990 0.042 0.000 1.226 91 C CA -1.046 58.007 59.018 0.058 0.000 1.569 91 C CB 0.895 28.651 27.740 0.026 0.000 2.200 91 C HN 0.887 nan 8.230 nan 0.000 0.491 92 C N 6.085 125.382 119.300 -0.004 0.000 2.301 92 C HA 0.598 5.058 4.460 -0.000 0.000 0.323 92 C C -0.380 174.586 174.990 -0.040 0.000 1.265 92 C CA -0.575 58.428 59.018 -0.026 0.000 1.503 92 C CB -0.876 26.813 27.740 -0.084 0.000 2.195 92 C HN 0.833 nan 8.230 nan 0.000 0.477 93 L N 7.426 128.657 121.223 0.014 0.000 2.281 93 L HA 0.577 4.917 4.340 -0.000 0.000 0.285 93 L C 0.221 177.119 176.870 0.047 0.000 1.074 93 L CA -0.145 54.707 54.840 0.020 0.000 0.817 93 L CB 0.667 42.752 42.059 0.043 0.000 1.168 93 L HN 0.583 nan 8.230 nan 0.000 0.434 94 V N 1.947 121.859 119.914 -0.003 0.000 2.864 94 V HA 0.709 4.828 4.120 -0.000 0.000 0.314 94 V C -2.583 173.556 176.094 0.075 0.000 1.073 94 V CA -2.417 59.905 62.300 0.036 0.000 0.956 94 V CB 1.791 33.504 31.823 -0.184 0.000 1.023 94 V HN 0.489 nan 8.190 nan 0.000 0.435 95 P HA 0.476 nan 4.420 nan 0.000 0.285 95 P C -0.368 177.000 177.300 0.114 0.000 1.259 95 P CA 0.009 63.172 63.100 0.106 0.000 0.794 95 P CB 1.934 33.700 31.700 0.109 0.000 0.940 96 E N 0.619 120.877 120.200 0.097 0.000 2.474 96 E HA 0.099 4.449 4.350 -0.000 0.000 0.215 96 E C -0.093 176.544 176.600 0.062 0.000 0.867 96 E CA 0.123 56.581 56.400 0.096 0.000 1.135 96 E CB 0.513 30.273 29.700 0.100 0.000 1.147 96 E HN 0.311 nan 8.360 nan 0.000 0.534 97 K N 0.044 120.476 120.400 0.052 0.000 2.208 97 K HA 0.356 4.676 4.320 -0.000 0.000 0.247 97 K C 0.503 177.126 176.600 0.038 0.000 0.953 97 K CA -0.405 55.905 56.287 0.038 0.000 0.837 97 K CB 1.133 33.651 32.500 0.030 0.000 1.131 97 K HN -0.150 nan 8.250 nan 0.000 0.431 98 R N 0.781 121.300 120.500 0.031 0.000 2.113 98 R HA -0.270 4.070 4.340 -0.000 0.000 0.244 98 R C 1.581 177.897 176.300 0.026 0.000 1.142 98 R CA 2.058 58.174 56.100 0.028 0.000 0.953 98 R CB -0.133 30.180 30.300 0.021 0.000 0.860 98 R HN 0.556 nan 8.270 nan 0.000 0.438 99 Q N 0.199 120.013 119.800 0.023 0.000 2.181 99 Q HA -0.192 4.148 4.340 -0.000 0.000 0.205 99 Q C 1.678 177.693 176.000 0.025 0.000 0.980 99 Q CA 1.693 57.508 55.803 0.021 0.000 0.862 99 Q CB -0.008 28.741 28.738 0.019 0.000 0.905 99 Q HN 0.472 nan 8.270 nan 0.000 0.429 100 E N -0.006 120.214 120.200 0.032 0.000 2.170 100 E HA -0.023 4.327 4.350 -0.000 0.000 0.191 100 E C 0.525 177.150 176.600 0.041 0.000 0.981 100 E CA 0.499 56.922 56.400 0.038 0.000 0.830 100 E CB 0.247 29.975 29.700 0.048 0.000 0.775 100 E HN 0.211 nan 8.360 nan 0.000 0.470 101 V N 0.282 120.222 119.914 0.043 0.000 3.489 101 V HA 0.208 4.328 4.120 -0.000 0.000 0.297 101 V C 0.567 176.673 176.094 0.021 0.000 1.071 101 V CA -0.421 61.904 62.300 0.041 0.000 1.074 101 V CB 0.933 32.786 31.823 0.050 0.000 1.188 101 V HN 0.152 nan 8.190 nan 0.000 0.458 102 T N -3.261 111.298 114.554 0.008 0.000 2.926 102 T HA 0.392 4.742 4.350 -0.000 0.000 0.289 102 T C 1.148 175.841 174.700 -0.012 0.000 1.054 102 T CA 0.146 62.242 62.100 -0.008 0.000 1.015 102 T CB 1.220 70.073 68.868 -0.025 0.000 1.167 102 T HN 1.086 nan 8.240 nan 0.000 0.526 103 T N -1.257 113.286 114.554 -0.018 0.000 2.685 103 T HA -0.258 4.092 4.350 -0.000 0.000 0.268 103 T C 1.547 176.225 174.700 -0.037 0.000 1.034 103 T CA 1.938 64.025 62.100 -0.020 0.000 1.149 103 T CB -0.781 68.073 68.868 -0.023 0.000 0.860 103 T HN 0.826 nan 8.240 nan 0.000 0.449 104 E N 1.466 121.625 120.200 -0.068 0.000 2.072 104 E HA 0.076 4.426 4.350 -0.000 0.000 0.191 104 E C 1.883 178.392 176.600 -0.151 0.000 0.985 104 E CA 1.149 57.471 56.400 -0.131 0.000 0.801 104 E CB -0.423 29.169 29.700 -0.181 0.000 0.750 104 E HN 0.723 nan 8.360 nan 0.000 0.452 105 G N -0.549 108.202 108.800 -0.081 0.000 2.977 105 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.211 105 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.211 105 G C 0.432 175.404 174.900 0.120 0.000 0.994 105 G CA -0.112 45.020 45.100 0.053 0.000 0.795 105 G HN 0.564 nan 8.290 nan 0.000 0.518 106 G N 0.075 108.857 108.800 -0.031 0.000 2.651 106 G HA2 0.566 4.526 3.960 -0.000 0.000 0.260 106 G HA3 0.566 4.526 3.960 -0.000 0.000 0.260 106 G C 0.254 175.136 174.900 -0.031 0.000 1.216 106 G CA 0.014 45.010 45.100 -0.173 0.000 0.913 106 G HN 0.928 nan 8.290 nan 0.000 0.535 107 L N -0.513 120.709 121.223 -0.002 0.000 2.483 107 L HA 0.221 4.561 4.340 -0.000 0.000 0.276 107 L C 0.259 177.138 176.870 0.015 0.000 1.213 107 L CA -0.113 54.756 54.840 0.048 0.000 0.843 107 L CB 1.058 43.166 42.059 0.081 0.000 1.107 107 L HN 0.476 nan 8.230 nan 0.000 0.487 108 D N 2.997 123.412 120.400 0.024 0.000 2.564 108 D HA 0.132 4.772 4.640 -0.000 0.000 0.226 108 D C 0.900 177.212 176.300 0.021 0.000 1.149 108 D CA -0.109 53.901 54.000 0.016 0.000 0.994 108 D CB 0.312 41.121 40.800 0.015 0.000 1.029 108 D HN 0.367 nan 8.370 nan 0.000 0.517 109 V N 2.558 122.484 119.914 0.021 0.000 2.515 109 V HA -0.185 3.935 4.120 -0.000 0.000 0.250 109 V C 2.453 178.561 176.094 0.024 0.000 1.058 109 V CA 1.853 64.168 62.300 0.025 0.000 1.064 109 V CB -0.617 31.222 31.823 0.028 0.000 0.675 109 V HN 0.600 nan 8.190 nan 0.000 0.461 110 A N 0.421 123.255 122.820 0.023 0.000 1.933 110 A HA -0.033 4.286 4.320 -0.000 0.000 0.218 110 A C 2.099 179.694 177.584 0.019 0.000 1.175 110 A CA 1.772 53.823 52.037 0.023 0.000 0.628 110 A CB -0.686 18.329 19.000 0.025 0.000 0.814 110 A HN 0.579 nan 8.150 nan 0.000 0.444 111 G N -1.516 107.294 108.800 0.017 0.000 3.523 111 G HA2 0.402 4.362 3.960 -0.000 0.000 0.270 111 G HA3 0.402 4.362 3.960 -0.000 0.000 0.270 111 G C 0.407 175.316 174.900 0.015 0.000 1.134 111 G CA 0.038 45.147 45.100 0.014 0.000 0.825 111 G HN 0.548 nan 8.290 nan 0.000 0.534 112 Q N -0.112 119.698 119.800 0.017 0.000 2.063 112 Q HA 0.162 4.501 4.340 -0.000 0.000 0.258 112 Q C 1.144 177.154 176.000 0.018 0.000 0.855 112 Q CA -0.245 55.569 55.803 0.017 0.000 1.057 112 Q CB 1.018 29.768 28.738 0.020 0.000 1.267 112 Q HN 0.147 nan 8.270 nan 0.000 0.419 113 V N 0.901 120.825 119.914 0.017 0.000 2.317 113 V HA -0.330 3.790 4.120 -0.000 0.000 0.251 113 V C 1.626 177.729 176.094 0.015 0.000 1.065 113 V CA 2.495 64.806 62.300 0.017 0.000 1.049 113 V CB -0.175 31.658 31.823 0.016 0.000 0.651 113 V HN 0.439 nan 8.190 nan 0.000 0.450 114 D N -0.491 119.916 120.400 0.013 0.000 2.097 114 D HA -0.158 4.482 4.640 -0.000 0.000 0.197 114 D C 2.197 178.504 176.300 0.012 0.000 0.984 114 D CA 1.287 55.294 54.000 0.011 0.000 0.826 114 D CB -0.299 40.507 40.800 0.010 0.000 0.973 114 D HN 0.372 nan 8.370 nan 0.000 0.460 115 K N 0.095 120.503 120.400 0.013 0.000 2.063 115 K HA -0.114 4.206 4.320 -0.000 0.000 0.208 115 K C 2.011 178.620 176.600 0.016 0.000 1.048 115 K CA 0.892 57.188 56.287 0.014 0.000 0.928 115 K CB 0.032 32.541 32.500 0.016 0.000 0.713 115 K HN 0.024 nan 8.250 nan 0.000 0.442 116 M N 0.287 119.898 119.600 0.018 0.000 2.132 116 M HA -0.103 4.377 4.480 -0.000 0.000 0.263 116 M C 2.086 178.398 176.300 0.019 0.000 1.065 116 M CA 1.596 56.909 55.300 0.021 0.000 1.122 116 M CB -1.178 31.437 32.600 0.025 0.000 1.365 116 M HN 0.110 nan 8.290 nan 0.000 0.411 117 T N 1.422 115.985 114.554 0.015 0.000 2.821 117 T HA -0.026 4.323 4.350 -0.000 0.000 0.267 117 T C 2.083 176.789 174.700 0.010 0.000 1.046 117 T CA 0.927 63.034 62.100 0.012 0.000 1.139 117 T CB -0.265 68.609 68.868 0.010 0.000 0.871 117 T HN 0.301 nan 8.240 nan 0.000 0.454 118 L N 0.656 121.884 121.223 0.010 0.000 2.056 118 L HA -0.038 4.302 4.340 -0.000 0.000 0.207 118 L C 3.102 179.976 176.870 0.008 0.000 1.078 118 L CA 1.211 56.055 54.840 0.007 0.000 0.749 118 L CB -0.779 41.285 42.059 0.007 0.000 0.901 118 L HN 0.266 nan 8.230 nan 0.000 0.433 119 A N 0.004 122.831 122.820 0.011 0.000 1.841 119 A HA -0.138 4.182 4.320 -0.000 0.000 0.214 119 A C 2.338 179.929 177.584 0.011 0.000 1.195 119 A CA 1.639 53.683 52.037 0.012 0.000 0.611 119 A CB -0.910 18.099 19.000 0.016 0.000 0.835 119 A HN 0.135 nan 8.150 nan 0.000 0.443 120 V N 0.256 120.179 119.914 0.015 0.000 2.252 120 V HA -0.278 3.842 4.120 -0.000 0.000 0.249 120 V C 2.850 178.949 176.094 0.007 0.000 1.056 120 V CA 2.254 64.564 62.300 0.016 0.000 1.022 120 V CB -1.681 30.156 31.823 0.023 0.000 0.641 120 V HN 0.647 nan 8.190 nan 0.000 0.445 121 G N -0.643 108.160 108.800 0.005 0.000 2.491 121 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.218 121 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.218 121 G C 1.718 176.615 174.900 -0.004 0.000 1.180 121 G CA 1.054 46.153 45.100 -0.001 0.000 0.774 121 G HN 0.416 nan 8.290 nan 0.000 0.562 122 R N -0.384 120.114 120.500 -0.002 0.000 2.117 122 R HA -0.016 4.324 4.340 -0.000 0.000 0.243 122 R C 2.636 178.930 176.300 -0.010 0.000 1.143 122 R CA 1.246 57.343 56.100 -0.005 0.000 0.968 122 R CB -0.346 29.954 30.300 -0.001 0.000 0.863 122 R HN 0.395 nan 8.270 nan 0.000 0.444 123 L N -0.961 120.256 121.223 -0.009 0.000 2.202 123 L HA 0.052 4.392 4.340 -0.000 0.000 0.205 123 L C 2.584 179.436 176.870 -0.030 0.000 1.083 123 L CA 0.642 55.471 54.840 -0.018 0.000 0.790 123 L CB -0.398 41.654 42.059 -0.011 0.000 0.942 123 L HN 0.140 nan 8.230 nan 0.000 0.452 124 A N 0.290 123.096 122.820 -0.024 0.000 1.902 124 A HA -0.241 4.078 4.320 -0.000 0.000 0.217 124 A C 1.854 179.416 177.584 -0.037 0.000 1.181 124 A CA 2.017 54.035 52.037 -0.033 0.000 0.623 124 A CB -0.561 18.428 19.000 -0.018 0.000 0.818 124 A HN 0.333 nan 8.150 nan 0.000 0.443 125 D N -0.501 119.883 120.400 -0.027 0.000 2.190 125 D HA -0.110 4.530 4.640 -0.000 0.000 0.200 125 D C 1.631 177.912 176.300 -0.032 0.000 0.992 125 D CA 1.317 55.302 54.000 -0.025 0.000 0.854 125 D CB -0.255 40.534 40.800 -0.018 0.000 0.936 125 D HN 0.234 nan 8.370 nan 0.000 0.462 126 V N -0.857 119.036 119.914 -0.037 0.000 3.541 126 V HA 0.186 4.306 4.120 -0.000 0.000 0.267 126 V C 1.643 177.700 176.094 -0.061 0.000 1.213 126 V CA 0.928 63.203 62.300 -0.041 0.000 1.149 126 V CB 0.158 31.960 31.823 -0.036 0.000 0.822 126 V HN 0.424 nan 8.190 nan 0.000 0.462 127 G N 0.619 109.374 108.800 -0.074 0.000 2.157 127 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.239 127 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.239 127 G C 0.050 174.848 174.900 -0.171 0.000 0.982 127 G CA 0.028 45.062 45.100 -0.110 0.000 0.650 127 G HN 0.465 nan 8.290 nan 0.000 0.527 128 I N 1.158 121.642 120.570 -0.142 0.000 2.474 128 I HA 0.361 4.531 4.170 -0.000 0.000 0.287 128 I C 0.919 176.929 176.117 -0.178 0.000 1.048 128 I CA -0.604 60.588 61.300 -0.179 0.000 1.383 128 I CB 1.070 39.011 38.000 -0.099 0.000 1.412 128 I HN -0.024 nan 8.210 nan 0.000 0.531 129 L N 7.027 128.079 121.223 -0.284 0.000 2.261 129 L HA 0.331 4.670 4.340 -0.000 0.000 0.289 129 L C -0.397 176.472 176.870 -0.002 0.000 1.059 129 L CA -0.582 54.153 54.840 -0.175 0.000 0.816 129 L CB 0.717 42.547 42.059 -0.381 0.000 1.191 129 L HN 0.305 nan 8.230 nan 0.000 0.431 130 V N 2.617 122.570 119.914 0.065 0.000 2.509 130 V HA 0.347 4.467 4.120 -0.000 0.000 0.284 130 V C 0.331 176.515 176.094 0.150 0.000 1.047 130 V CA -0.157 62.195 62.300 0.087 0.000 0.952 130 V CB 1.634 33.492 31.823 0.060 0.000 0.988 130 V HN 0.810 nan 8.190 nan 0.000 0.469 131 S N 5.026 120.796 115.700 0.116 0.000 2.536 131 S HA 0.775 5.245 4.470 -0.000 0.000 0.298 131 S C -1.112 173.559 174.600 0.119 0.000 1.083 131 S CA -0.704 57.585 58.200 0.148 0.000 0.995 131 S CB 1.154 64.410 63.200 0.093 0.000 1.058 131 S HN 0.555 nan 8.310 nan 0.000 0.488 132 L N 4.112 125.415 121.223 0.134 0.000 2.325 132 L HA 0.514 4.854 4.340 -0.000 0.000 0.281 132 L C -0.759 176.215 176.870 0.173 0.000 1.004 132 L CA -0.696 54.220 54.840 0.126 0.000 0.823 132 L CB 1.467 43.578 42.059 0.086 0.000 1.236 132 L HN 0.738 nan 8.230 nan 0.000 0.415 133 F N 6.436 126.393 119.950 0.012 0.000 2.438 133 F HA 0.529 5.056 4.527 -0.000 0.000 0.360 133 F C 0.086 175.909 175.800 0.039 0.000 1.118 133 F CA -0.496 57.511 58.000 0.012 0.000 1.164 133 F CB 0.290 39.273 39.000 -0.029 0.000 1.131 133 F HN 0.338 nan 8.300 nan 0.000 0.527 134 I N 1.821 122.176 120.570 -0.357 0.000 3.191 134 I HA 0.496 4.666 4.170 -0.000 0.000 0.313 134 I C -1.145 174.803 176.117 -0.281 0.000 1.193 134 I CA -1.283 59.854 61.300 -0.271 0.000 0.968 134 I CB 1.788 39.739 38.000 -0.082 0.000 1.262 134 I HN 0.206 nan 8.210 nan 0.000 0.456 135 D N 2.025 122.317 120.400 -0.178 0.000 2.344 135 D HA 0.289 4.929 4.640 -0.000 0.000 0.244 135 D C 0.133 176.405 176.300 -0.047 0.000 1.134 135 D CA -0.130 53.792 54.000 -0.131 0.000 0.930 135 D CB 1.567 42.300 40.800 -0.113 0.000 1.175 135 D HN 0.751 nan 8.370 nan 0.000 0.437 136 A N 1.709 124.522 122.820 -0.012 0.000 2.899 136 A HA 0.117 4.437 4.320 -0.000 0.000 0.287 136 A C -0.088 177.569 177.584 0.123 0.000 1.715 136 A CA 0.229 52.300 52.037 0.055 0.000 1.393 136 A CB -0.347 18.688 19.000 0.059 0.000 1.070 136 A HN 0.397 nan 8.150 nan 0.000 0.587 137 D N 2.016 122.517 120.400 0.169 0.000 2.738 137 D HA 0.232 4.872 4.640 -0.000 0.000 0.218 137 D C -0.095 176.393 176.300 0.314 0.000 1.345 137 D CA -0.476 53.648 54.000 0.207 0.000 0.943 137 D CB 0.531 41.374 40.800 0.071 0.000 1.514 137 D HN 0.120 nan 8.370 nan 0.000 0.585 138 F N 2.355 122.259 119.950 -0.077 0.000 2.269 138 F HA 0.002 4.528 4.527 -0.000 0.000 0.301 138 F C 2.393 178.215 175.800 0.038 0.000 1.082 138 F CA 0.699 58.654 58.000 -0.075 0.000 1.360 138 F CB -0.347 38.408 39.000 -0.408 0.000 1.041 138 F HN 0.310 nan 8.300 nan 0.000 0.512 139 R N -0.130 120.490 120.500 0.200 0.000 2.092 139 R HA -0.130 4.209 4.340 -0.000 0.000 0.231 139 R C 2.039 178.398 176.300 0.098 0.000 1.119 139 R CA 1.038 57.209 56.100 0.118 0.000 0.970 139 R CB -0.505 29.831 30.300 0.060 0.000 0.864 139 R HN 0.323 nan 8.270 nan 0.000 0.440 140 Q N 0.711 120.564 119.800 0.088 0.000 2.083 140 Q HA -0.033 4.306 4.340 -0.000 0.000 0.198 140 Q C 2.302 178.341 176.000 0.065 0.000 0.969 140 Q CA 1.075 56.913 55.803 0.058 0.000 0.838 140 Q CB -0.201 28.555 28.738 0.030 0.000 0.900 140 Q HN 0.351 nan 8.270 nan 0.000 0.436 141 I N 1.545 122.171 120.570 0.093 0.000 2.163 141 I HA -0.300 3.869 4.170 -0.000 0.000 0.243 141 I C 1.806 177.965 176.117 0.069 0.000 1.085 141 I CA 1.360 62.704 61.300 0.074 0.000 1.347 141 I CB -0.281 37.778 38.000 0.098 0.000 1.044 141 I HN 0.078 nan 8.210 nan 0.000 0.408 142 D N 0.898 121.377 120.400 0.132 0.000 2.092 142 D HA -0.182 4.458 4.640 -0.000 0.000 0.193 142 D C 2.308 178.639 176.300 0.051 0.000 0.994 142 D CA 1.753 55.812 54.000 0.098 0.000 0.828 142 D CB -0.405 40.479 40.800 0.140 0.000 0.963 142 D HN 0.353 nan 8.370 nan 0.000 0.450 143 A N 0.986 123.838 122.820 0.054 0.000 1.948 143 A HA -0.157 4.162 4.320 -0.000 0.000 0.220 143 A C 2.298 179.898 177.584 0.026 0.000 1.177 143 A CA 2.545 54.604 52.037 0.036 0.000 0.636 143 A CB -0.750 18.271 19.000 0.035 0.000 0.815 143 A HN 0.260 nan 8.150 nan 0.000 0.449 144 A N -0.608 122.227 122.820 0.025 0.000 1.902 144 A HA 0.012 4.331 4.320 -0.000 0.000 0.217 144 A C 2.225 179.812 177.584 0.006 0.000 1.181 144 A CA 1.805 53.853 52.037 0.019 0.000 0.623 144 A CB -0.890 18.121 19.000 0.019 0.000 0.818 144 A HN 0.448 nan 8.150 nan 0.000 0.443 145 V N -0.068 119.840 119.914 -0.010 0.000 2.307 145 V HA -0.228 3.891 4.120 -0.000 0.000 0.245 145 V C 3.043 179.130 176.094 -0.010 0.000 1.045 145 V CA 1.840 64.125 62.300 -0.025 0.000 1.024 145 V CB -1.434 30.360 31.823 -0.048 0.000 0.651 145 V HN 0.601 nan 8.190 nan 0.000 0.449 146 A N 0.400 123.221 122.820 0.001 0.000 1.908 146 A HA -0.176 4.144 4.320 -0.000 0.000 0.218 146 A C 2.379 179.967 177.584 0.006 0.000 1.181 146 A CA 2.243 54.283 52.037 0.005 0.000 0.627 146 A CB -0.867 18.141 19.000 0.013 0.000 0.818 146 A HN 0.626 nan 8.150 nan 0.000 0.445 147 A N -2.143 120.684 122.820 0.011 0.000 2.125 147 A HA 0.310 4.630 4.320 -0.000 0.000 0.219 147 A C 2.162 179.753 177.584 0.012 0.000 1.156 147 A CA 1.562 53.607 52.037 0.014 0.000 0.671 147 A CB -1.009 18.003 19.000 0.021 0.000 0.794 147 A HN 2.002 nan 8.150 nan 0.000 0.459 148 G N -2.117 106.687 108.800 0.007 0.000 2.199 148 G HA2 0.046 4.006 3.960 -0.000 0.000 0.254 148 G HA3 0.046 4.006 3.960 -0.000 0.000 0.254 148 G C 0.543 175.453 174.900 0.016 0.000 0.982 148 G CA 0.403 45.506 45.100 0.005 0.000 0.632 148 G HN 1.731 nan 8.290 nan 0.000 0.529 149 A N 1.279 124.117 122.820 0.030 0.000 2.548 149 A HA 0.533 4.853 4.320 -0.000 0.000 0.247 149 A C 0.145 177.766 177.584 0.062 0.000 1.067 149 A CA 0.271 52.344 52.037 0.061 0.000 0.757 149 A CB 0.374 19.419 19.000 0.076 0.000 0.996 149 A HN 0.229 nan 8.150 nan 0.000 0.504 150 P HA -0.061 nan 4.420 nan 0.000 0.226 150 P C -0.331 176.959 177.300 -0.017 0.000 1.153 150 P CA 1.391 64.531 63.100 0.067 0.000 0.777 150 P CB 0.049 31.863 31.700 0.190 0.000 0.794 151 Y N -0.308 119.999 120.300 0.012 0.000 2.545 151 Y HA 0.491 5.041 4.550 -0.000 0.000 0.348 151 Y C 0.608 176.517 175.900 0.016 0.000 1.002 151 Y CA -1.318 56.788 58.100 0.010 0.000 1.039 151 Y CB 2.052 40.541 38.460 0.047 0.000 1.271 151 Y HN -0.268 nan 8.280 nan 0.000 0.467 152 I N -0.917 119.752 120.570 0.165 0.000 2.785 152 I HA 0.697 4.867 4.170 -0.000 0.000 0.302 152 I C -1.220 174.992 176.117 0.158 0.000 1.069 152 I CA -1.007 60.373 61.300 0.134 0.000 1.045 152 I CB 2.470 40.505 38.000 0.059 0.000 1.236 152 I HN 0.609 nan 8.210 nan 0.000 0.429 153 E N 4.866 125.174 120.200 0.180 0.000 2.165 153 E HA 0.516 4.866 4.350 -0.000 0.000 0.266 153 E C -1.388 175.333 176.600 0.202 0.000 0.889 153 E CA -0.782 55.749 56.400 0.219 0.000 0.756 153 E CB 1.833 31.706 29.700 0.289 0.000 1.131 153 E HN 0.667 nan 8.360 nan 0.000 0.411 154 I N 4.107 124.759 120.570 0.136 0.000 2.416 154 I HA 0.068 4.238 4.170 -0.000 0.000 0.288 154 I C 0.441 176.643 176.117 0.143 0.000 1.051 154 I CA -0.303 61.039 61.300 0.070 0.000 1.375 154 I CB 0.596 38.627 38.000 0.051 0.000 1.407 154 I HN 0.599 nan 8.210 nan 0.000 0.516 155 H N 5.427 124.400 119.070 -0.163 0.000 3.017 155 H HA 0.058 4.614 4.556 -0.000 0.000 0.276 155 H C 0.791 176.173 175.328 0.092 0.000 1.062 155 H CA -0.435 55.560 56.048 -0.087 0.000 1.486 155 H CB 0.748 30.216 29.762 -0.490 0.000 1.507 155 H HN 0.730 nan 8.280 nan 0.000 0.508 156 T N 0.965 115.841 114.554 0.535 0.000 3.163 156 T HA 0.120 4.470 4.350 -0.000 0.000 0.252 156 T C 1.948 176.972 174.700 0.540 0.000 1.056 156 T CA 0.014 62.378 62.100 0.440 0.000 0.947 156 T CB 0.405 69.477 68.868 0.339 0.000 1.016 156 T HN 0.684 nan 8.240 nan 0.000 0.554 157 G N 1.851 111.116 108.800 0.775 0.000 2.421 157 G HA2 -0.028 3.932 3.960 -0.000 0.000 0.216 157 G HA3 -0.028 3.932 3.960 -0.000 0.000 0.216 157 G C 1.762 176.826 174.900 0.273 0.000 1.171 157 G CA 0.604 46.066 45.100 0.603 0.000 0.775 157 G HN 0.664 nan 8.290 nan 0.000 0.543 158 A N 0.026 122.922 122.820 0.127 0.000 1.902 158 A HA -0.033 4.287 4.320 -0.000 0.000 0.217 158 A C 2.148 179.803 177.584 0.118 0.000 1.181 158 A CA 1.715 53.795 52.037 0.072 0.000 0.623 158 A CB -0.763 18.243 19.000 0.010 0.000 0.818 158 A HN 0.546 nan 8.150 nan 0.000 0.443 159 Y N 0.695 121.038 120.300 0.072 0.000 2.030 159 Y HA -0.233 4.317 4.550 -0.000 0.000 0.274 159 Y C 2.668 178.618 175.900 0.084 0.000 1.153 159 Y CA 2.103 60.247 58.100 0.074 0.000 1.115 159 Y CB -0.613 37.898 38.460 0.084 0.000 0.969 159 Y HN 0.326 nan 8.280 nan 0.000 0.488 160 A N 0.385 123.156 122.820 -0.081 0.000 1.903 160 A HA -0.265 4.055 4.320 -0.000 0.000 0.219 160 A C 1.736 179.252 177.584 -0.113 0.000 1.191 160 A CA 2.238 54.187 52.037 -0.147 0.000 0.638 160 A CB -1.005 18.039 19.000 0.074 0.000 0.823 160 A HN 0.662 nan 8.150 nan 0.000 0.451 161 D N 0.085 120.478 120.400 -0.011 0.000 2.352 161 D HA 0.288 4.928 4.640 -0.000 0.000 0.232 161 D C 0.626 176.913 176.300 -0.023 0.000 1.055 161 D CA 0.796 54.798 54.000 0.004 0.000 0.891 161 D CB -0.322 40.508 40.800 0.050 0.000 0.897 161 D HN 0.459 nan 8.370 nan 0.000 0.529 162 A N 0.240 123.022 122.820 -0.063 0.000 2.401 162 A HA 0.298 4.618 4.320 -0.000 0.000 0.259 162 A C 1.334 178.891 177.584 -0.045 0.000 1.103 162 A CA -0.278 51.731 52.037 -0.048 0.000 0.789 162 A CB 0.736 19.709 19.000 -0.045 0.000 1.035 162 A HN 0.031 nan 8.150 nan 0.000 0.491 163 S N 0.737 116.424 115.700 -0.022 0.000 2.456 163 S HA 0.030 4.500 4.470 -0.000 0.000 0.224 163 S C 0.887 175.480 174.600 -0.012 0.000 1.035 163 S CA 1.038 59.228 58.200 -0.016 0.000 0.940 163 S CB 0.010 63.205 63.200 -0.009 0.000 0.799 163 S HN 0.857 nan 8.310 nan 0.000 0.508 164 T N 1.837 116.387 114.554 -0.006 0.000 2.944 164 T HA 0.389 4.739 4.350 -0.000 0.000 0.284 164 T C 1.737 176.439 174.700 0.004 0.000 1.010 164 T CA -0.296 61.804 62.100 0.000 0.000 1.025 164 T CB 1.663 70.534 68.868 0.005 0.000 1.079 164 T HN 0.048 nan 8.240 nan 0.000 0.516 165 V N 0.381 120.301 119.914 0.010 0.000 2.343 165 V HA -0.120 4.000 4.120 -0.000 0.000 0.247 165 V C 2.250 178.362 176.094 0.030 0.000 1.051 165 V CA 1.326 63.639 62.300 0.021 0.000 1.036 165 V CB -1.276 30.560 31.823 0.022 0.000 0.654 165 V HN 0.636 nan 8.190 nan 0.000 0.451 166 L N 1.222 122.458 121.223 0.023 0.000 1.997 166 L HA -0.230 4.110 4.340 -0.000 0.000 0.216 166 L C 2.587 179.475 176.870 0.030 0.000 1.074 166 L CA 2.751 57.605 54.840 0.024 0.000 0.763 166 L CB -1.321 40.748 42.059 0.016 0.000 0.890 166 L HN 0.612 nan 8.230 nan 0.000 0.434 167 E N -1.030 119.185 120.200 0.025 0.000 2.152 167 E HA -0.238 4.112 4.350 -0.000 0.000 0.192 167 E C 2.377 179.007 176.600 0.050 0.000 0.983 167 E CA 0.646 57.063 56.400 0.029 0.000 0.818 167 E CB -0.007 29.702 29.700 0.015 0.000 0.758 167 E HN 0.470 nan 8.360 nan 0.000 0.467 168 R N 0.474 121.001 120.500 0.046 0.000 2.073 168 R HA -0.188 4.152 4.340 -0.000 0.000 0.234 168 R C 2.376 178.768 176.300 0.154 0.000 1.134 168 R CA 1.896 58.045 56.100 0.082 0.000 0.952 168 R CB -0.065 30.257 30.300 0.036 0.000 0.850 168 R HN 0.113 nan 8.270 nan 0.000 0.433 169 Q N -0.503 119.358 119.800 0.102 0.000 2.096 169 Q HA -0.137 4.203 4.340 -0.000 0.000 0.204 169 Q C 1.973 178.023 176.000 0.083 0.000 0.982 169 Q CA 2.030 57.889 55.803 0.092 0.000 0.850 169 Q CB -0.109 28.665 28.738 0.060 0.000 0.901 169 Q HN 0.490 nan 8.270 nan 0.000 0.422 170 A N 0.517 123.378 122.820 0.069 0.000 1.933 170 A HA -0.193 4.127 4.320 -0.000 0.000 0.218 170 A C 1.804 179.430 177.584 0.070 0.000 1.175 170 A CA 1.474 53.543 52.037 0.054 0.000 0.628 170 A CB -0.331 18.690 19.000 0.035 0.000 0.814 170 A HN 0.282 nan 8.150 nan 0.000 0.444 171 E N -0.639 119.629 120.200 0.113 0.000 2.158 171 E HA -0.088 4.262 4.350 -0.000 0.000 0.191 171 E C 1.939 178.617 176.600 0.129 0.000 0.982 171 E CA 0.848 57.333 56.400 0.141 0.000 0.823 171 E CB -0.382 29.445 29.700 0.212 0.000 0.766 171 E HN 0.552 nan 8.360 nan 0.000 0.468 172 L N 0.496 121.799 121.223 0.134 0.000 2.056 172 L HA -0.072 4.268 4.340 -0.000 0.000 0.207 172 L C 2.346 179.211 176.870 -0.008 0.000 1.078 172 L CA 1.377 56.208 54.840 -0.015 0.000 0.749 172 L CB -0.395 41.667 42.059 0.004 0.000 0.901 172 L HN 0.037 nan 8.230 nan 0.000 0.433 173 M N -0.407 119.212 119.600 0.031 0.000 2.117 173 M HA -0.203 4.277 4.480 -0.000 0.000 0.262 173 M C 2.463 178.789 176.300 0.043 0.000 1.065 173 M CA 1.757 57.076 55.300 0.031 0.000 1.114 173 M CB -0.396 32.224 32.600 0.033 0.000 1.361 173 M HN 0.257 nan 8.290 nan 0.000 0.408 174 R N -0.336 120.192 120.500 0.046 0.000 2.075 174 R HA -0.085 4.255 4.340 -0.000 0.000 0.232 174 R C 2.034 178.379 176.300 0.075 0.000 1.126 174 R CA 1.768 57.907 56.100 0.064 0.000 0.963 174 R CB -0.429 29.899 30.300 0.047 0.000 0.858 174 R HN 0.465 nan 8.270 nan 0.000 0.435 175 I N 0.655 121.246 120.570 0.034 0.000 2.286 175 I HA -0.254 3.916 4.170 -0.000 0.000 0.248 175 I C 2.466 178.589 176.117 0.010 0.000 1.115 175 I CA 1.314 62.620 61.300 0.009 0.000 1.392 175 I CB -0.266 37.702 38.000 -0.054 0.000 1.065 175 I HN 0.296 nan 8.210 nan 0.000 0.418 176 A N 0.626 123.451 122.820 0.009 0.000 1.832 176 A HA -0.222 4.098 4.320 -0.000 0.000 0.214 176 A C 2.259 179.869 177.584 0.043 0.000 1.200 176 A CA 1.681 53.725 52.037 0.012 0.000 0.610 176 A CB -0.604 18.401 19.000 0.008 0.000 0.842 176 A HN 0.196 nan 8.150 nan 0.000 0.444 177 K N -0.350 120.102 120.400 0.085 0.000 2.044 177 K HA -0.276 4.044 4.320 -0.000 0.000 0.224 177 K C 2.181 178.850 176.600 0.114 0.000 1.056 177 K CA 2.101 58.486 56.287 0.163 0.000 0.962 177 K CB -0.488 32.164 32.500 0.254 0.000 0.730 177 K HN 0.478 nan 8.250 nan 0.000 0.453 178 A N 0.412 123.298 122.820 0.110 0.000 1.933 178 A HA -0.128 4.192 4.320 -0.000 0.000 0.218 178 A C 2.265 179.803 177.584 -0.077 0.000 1.175 178 A CA 2.017 54.025 52.037 -0.049 0.000 0.628 178 A CB -0.783 18.256 19.000 0.064 0.000 0.814 178 A HN 0.428 nan 8.150 nan 0.000 0.444 179 A N -1.301 121.504 122.820 -0.025 0.000 1.929 179 A HA -0.020 4.300 4.320 -0.000 0.000 0.216 179 A C 2.298 179.854 177.584 -0.047 0.000 1.176 179 A CA 2.126 54.143 52.037 -0.033 0.000 0.628 179 A CB -1.050 17.939 19.000 -0.018 0.000 0.816 179 A HN 0.408 nan 8.150 nan 0.000 0.444 180 T N -1.623 112.917 114.554 -0.023 0.000 2.701 180 T HA -0.131 4.218 4.350 -0.000 0.000 0.263 180 T C 1.819 176.499 174.700 -0.034 0.000 1.040 180 T CA 1.630 63.721 62.100 -0.015 0.000 1.147 180 T CB -0.432 68.451 68.868 0.025 0.000 0.865 180 T HN 0.550 nan 8.240 nan 0.000 0.426 181 Y N 2.196 122.364 120.300 -0.220 0.000 2.128 181 Y HA -0.084 4.466 4.550 -0.000 0.000 0.284 181 Y C 2.515 178.247 175.900 -0.281 0.000 1.154 181 Y CA 1.020 58.926 58.100 -0.324 0.000 1.149 181 Y CB -0.806 37.201 38.460 -0.755 0.000 0.976 181 Y HN 0.181 nan 8.280 nan 0.000 0.505 182 A N 0.576 123.252 122.820 -0.241 0.000 1.917 182 A HA -0.238 4.082 4.320 -0.000 0.000 0.219 182 A C 2.439 179.879 177.584 -0.240 0.000 1.182 182 A CA 2.431 54.318 52.037 -0.248 0.000 0.633 182 A CB -1.590 17.328 19.000 -0.137 0.000 0.819 182 A HN 0.646 nan 8.150 nan 0.000 0.448 183 A N -0.738 121.975 122.820 -0.177 0.000 1.898 183 A HA 0.191 4.511 4.320 -0.000 0.000 0.216 183 A C 2.438 179.925 177.584 -0.162 0.000 1.181 183 A CA 1.731 53.679 52.037 -0.147 0.000 0.620 183 A CB -1.441 17.501 19.000 -0.097 0.000 0.819 183 A HN 0.875 nan 8.150 nan 0.000 0.442 184 G N -0.351 108.343 108.800 -0.177 0.000 2.499 184 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.221 184 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.221 184 G C 1.229 175.995 174.900 -0.222 0.000 1.109 184 G CA 0.948 45.942 45.100 -0.177 0.000 0.749 184 G HN 0.452 nan 8.290 nan 0.000 0.568 185 K N 0.241 120.463 120.400 -0.297 0.000 2.446 185 K HA 0.220 4.540 4.320 -0.000 0.000 0.203 185 K C 1.583 178.072 176.600 -0.185 0.000 1.027 185 K CA 0.422 56.551 56.287 -0.263 0.000 1.166 185 K CB 0.390 32.683 32.500 -0.345 0.000 0.869 185 K HN 0.330 nan 8.250 nan 0.000 0.504 186 G N 1.541 110.243 108.800 -0.164 0.000 2.184 186 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.264 186 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.264 186 G C 0.191 174.990 174.900 -0.168 0.000 0.975 186 G CA -0.002 45.012 45.100 -0.143 0.000 0.642 186 G HN 0.286 nan 8.290 nan 0.000 0.536 187 L N 0.451 121.562 121.223 -0.186 0.000 2.426 187 L HA 0.333 4.673 4.340 -0.000 0.000 0.271 187 L C 0.982 177.687 176.870 -0.274 0.000 1.169 187 L CA -0.067 54.646 54.840 -0.211 0.000 0.836 187 L CB 0.713 42.671 42.059 -0.167 0.000 1.112 187 L HN 0.074 nan 8.230 nan 0.000 0.465 188 K N 1.919 122.046 120.400 -0.456 0.000 2.205 188 K HA 0.394 4.714 4.320 -0.000 0.000 0.279 188 K C -0.742 175.655 176.600 -0.339 0.000 1.027 188 K CA -0.359 55.591 56.287 -0.561 0.000 0.932 188 K CB 1.825 33.581 32.500 -1.240 0.000 1.032 188 K HN 0.355 nan 8.250 nan 0.000 0.466 189 V N 3.852 123.686 119.914 -0.133 0.000 2.409 189 V HA 0.425 4.545 4.120 -0.000 0.000 0.291 189 V C -0.981 175.176 176.094 0.105 0.000 1.020 189 V CA -0.626 61.676 62.300 0.004 0.000 0.848 189 V CB 1.194 33.006 31.823 -0.019 0.000 0.990 189 V HN 0.702 nan 8.190 nan 0.000 0.430 190 N N 4.164 122.951 118.700 0.144 0.000 2.530 190 N HA 0.940 5.680 4.740 -0.000 0.000 0.283 190 N C -0.374 175.198 175.510 0.102 0.000 1.238 190 N CA 0.067 53.193 53.050 0.128 0.000 0.971 190 N CB 2.005 40.564 38.487 0.120 0.000 1.195 190 N HN 1.116 nan 8.380 nan 0.000 0.583 191 A N -1.373 121.500 122.820 0.088 0.000 2.609 191 A HA 0.876 5.195 4.320 -0.000 0.000 0.291 191 A C -0.712 176.943 177.584 0.117 0.000 1.096 191 A CA -0.151 51.955 52.037 0.115 0.000 0.684 191 A CB 1.620 20.662 19.000 0.069 0.000 1.282 191 A HN 0.789 nan 8.150 nan 0.000 0.412 192 G N -0.173 108.740 108.800 0.190 0.000 2.387 192 G HA2 0.620 4.580 3.960 -0.000 0.000 0.294 192 G HA3 0.620 4.580 3.960 -0.000 0.000 0.294 192 G C -1.086 173.979 174.900 0.276 0.000 1.509 192 G CA 0.387 45.579 45.100 0.153 0.000 0.806 192 G HN 2.267 nan 8.290 nan 0.000 0.546 193 H N -0.874 118.230 119.070 0.058 0.000 6.118 193 H HA 0.087 4.643 4.556 -0.000 0.000 0.849 193 H C 0.935 176.340 175.328 0.128 0.000 1.894 193 H CA 1.628 57.701 56.048 0.043 0.000 1.373 193 H CB -0.852 28.879 29.762 -0.052 0.000 4.437 193 H HN 2.685 nan 8.280 nan 0.000 0.672 194 G N 3.577 112.233 108.800 -0.240 0.000 2.176 194 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.253 194 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.253 194 G C 0.454 175.375 174.900 0.035 0.000 0.979 194 G CA 0.215 45.272 45.100 -0.071 0.000 0.641 194 G HN 0.510 nan 8.290 nan 0.000 0.530 195 L N 1.881 123.130 121.223 0.042 0.000 2.416 195 L HA 0.559 4.899 4.340 -0.000 0.000 0.272 195 L C 1.226 178.087 176.870 -0.016 0.000 1.161 195 L CA 0.528 55.402 54.840 0.057 0.000 0.845 195 L CB 0.942 43.028 42.059 0.045 0.000 1.119 195 L HN 0.449 nan 8.230 nan 0.000 0.464 196 T N -1.944 112.609 114.554 -0.002 0.000 2.888 196 T HA 0.335 4.685 4.350 -0.000 0.000 0.288 196 T C 0.780 175.410 174.700 -0.116 0.000 1.063 196 T CA -0.636 61.451 62.100 -0.022 0.000 1.010 196 T CB 0.652 69.596 68.868 0.127 0.000 1.214 196 T HN 0.339 nan 8.240 nan 0.000 0.533 197 Y N -0.162 120.055 120.300 -0.138 0.000 2.556 197 Y HA -0.033 4.517 4.550 -0.000 0.000 0.290 197 Y C 2.303 177.930 175.900 -0.454 0.000 1.149 197 Y CA 1.101 59.014 58.100 -0.312 0.000 1.329 197 Y CB -0.601 37.599 38.460 -0.434 0.000 0.975 197 Y HN 0.674 nan 8.280 nan 0.000 0.561 198 H N -1.388 117.771 119.070 0.148 0.000 2.755 198 H HA 0.203 4.759 4.556 -0.000 0.000 0.273 198 H C 0.726 176.102 175.328 0.080 0.000 1.055 198 H CA 0.719 56.827 56.048 0.100 0.000 1.191 198 H CB 0.140 29.948 29.762 0.077 0.000 1.536 198 H HN 0.634 nan 8.280 nan 0.000 0.529 199 N N -0.145 118.643 118.700 0.147 0.000 2.143 199 N HA -0.003 4.737 4.740 -0.000 0.000 0.229 199 N C 0.919 176.577 175.510 0.247 0.000 1.294 199 N CA 0.101 53.260 53.050 0.181 0.000 0.883 199 N CB 0.434 38.969 38.487 0.081 0.000 1.148 199 N HN -0.107 nan 8.380 nan 0.000 0.511 200 V N 1.296 121.282 119.914 0.120 0.000 2.649 200 V HA -0.071 4.049 4.120 -0.000 0.000 0.248 200 V C 2.221 178.346 176.094 0.052 0.000 1.054 200 V CA 1.511 63.853 62.300 0.070 0.000 1.073 200 V CB -0.111 31.693 31.823 -0.032 0.000 0.699 200 V HN 0.278 nan 8.190 nan 0.000 0.463 201 Q N 0.121 119.956 119.800 0.058 0.000 2.084 201 Q HA -0.156 4.184 4.340 -0.000 0.000 0.202 201 Q C 0.006 176.025 176.000 0.032 0.000 0.978 201 Q CA 2.107 57.933 55.803 0.038 0.000 0.844 201 Q CB -1.326 27.438 28.738 0.043 0.000 0.898 201 Q HN 0.560 nan 8.270 nan 0.000 0.426 202 P HA -0.141 nan 4.420 nan 0.000 0.217 202 P C 1.191 178.450 177.300 -0.068 0.000 1.150 202 P CA 1.006 64.115 63.100 0.016 0.000 0.832 202 P CB -0.030 31.714 31.700 0.073 0.000 0.787 203 I N -0.441 120.065 120.570 -0.107 0.000 2.252 203 I HA -0.138 4.032 4.170 -0.000 0.000 0.245 203 I C 2.142 178.220 176.117 -0.065 0.000 1.102 203 I CA 1.413 62.626 61.300 -0.145 0.000 1.385 203 I CB -1.903 35.998 38.000 -0.164 0.000 1.064 203 I HN -0.093 nan 8.210 nan 0.000 0.414 204 A N 0.619 123.418 122.820 -0.035 0.000 2.066 204 A HA 0.081 4.401 4.320 -0.000 0.000 0.218 204 A C 2.388 179.960 177.584 -0.020 0.000 1.157 204 A CA 1.312 53.333 52.037 -0.026 0.000 0.670 204 A CB -0.489 18.498 19.000 -0.022 0.000 0.804 204 A HN 0.383 nan 8.150 nan 0.000 0.453 205 A N -0.560 122.249 122.820 -0.018 0.000 2.167 205 A HA 0.348 4.668 4.320 -0.000 0.000 0.214 205 A C 0.829 178.405 177.584 -0.014 0.000 1.151 205 A CA -0.085 51.945 52.037 -0.011 0.000 0.735 205 A CB -0.415 18.583 19.000 -0.004 0.000 0.802 205 A HN 0.423 nan 8.150 nan 0.000 0.467 206 L N 0.501 121.709 121.223 -0.024 0.000 2.433 206 L HA 0.147 4.487 4.340 -0.000 0.000 0.275 206 L C -1.555 175.308 176.870 -0.011 0.000 1.128 206 L CA -1.479 53.348 54.840 -0.021 0.000 0.875 206 L CB 0.781 42.819 42.059 -0.035 0.000 1.171 206 L HN 0.094 nan 8.230 nan 0.000 0.463 207 P HA -0.109 nan 4.420 nan 0.000 0.223 207 P C 0.884 178.185 177.300 0.002 0.000 1.151 207 P CA 0.808 63.908 63.100 -0.001 0.000 0.787 207 P CB 0.346 32.045 31.700 -0.001 0.000 0.788 208 E N -1.483 118.715 120.200 -0.003 0.000 2.274 208 E HA -0.014 4.336 4.350 -0.000 0.000 0.194 208 E C 0.658 177.268 176.600 0.015 0.000 0.996 208 E CA 0.535 56.932 56.400 -0.005 0.000 0.840 208 E CB -0.489 29.200 29.700 -0.019 0.000 0.772 208 E HN 0.140 nan 8.360 nan 0.000 0.491 209 M N 0.450 120.062 119.600 0.019 0.000 2.246 209 M HA 0.004 4.484 4.480 -0.000 0.000 0.350 209 M C 0.902 177.251 176.300 0.082 0.000 1.406 209 M CA 0.576 55.899 55.300 0.038 0.000 1.089 209 M CB 0.518 33.124 32.600 0.010 0.000 1.782 209 M HN 0.118 nan 8.290 nan 0.000 0.457 210 H N 2.291 121.365 119.070 0.006 0.000 2.316 210 H HA 0.244 4.800 4.556 -0.000 0.000 0.314 210 H C -0.142 175.193 175.328 0.013 0.000 1.057 210 H CA 1.206 57.271 56.048 0.028 0.000 1.402 210 H CB 0.670 30.481 29.762 0.082 0.000 1.443 210 H HN 0.706 nan 8.280 nan 0.000 0.559 211 E N 0.241 120.428 120.200 -0.022 0.000 2.272 211 E HA 0.341 4.691 4.350 -0.000 0.000 0.269 211 E C -1.500 175.068 176.600 -0.053 0.000 0.877 211 E CA -0.637 55.683 56.400 -0.133 0.000 0.755 211 E CB 1.462 31.054 29.700 -0.180 0.000 1.192 211 E HN 0.279 nan 8.360 nan 0.000 0.422 212 L N 3.812 124.992 121.223 -0.071 0.000 2.272 212 L HA 0.443 4.783 4.340 -0.000 0.000 0.289 212 L C -0.270 176.560 176.870 -0.067 0.000 1.032 212 L CA -0.904 53.907 54.840 -0.049 0.000 0.810 212 L CB 1.114 43.145 42.059 -0.048 0.000 1.205 212 L HN 0.413 nan 8.230 nan 0.000 0.422 213 N N 5.399 124.066 118.700 -0.054 0.000 2.439 213 N HA 0.529 5.269 4.740 -0.000 0.000 0.249 213 N C -0.788 174.680 175.510 -0.069 0.000 1.003 213 N CA -0.102 52.902 53.050 -0.076 0.000 0.942 213 N CB 1.810 40.241 38.487 -0.094 0.000 1.115 213 N HN 0.462 nan 8.380 nan 0.000 0.505 214 I N 0.294 120.816 120.570 -0.079 0.000 2.499 214 I HA 0.399 4.569 4.170 -0.000 0.000 0.288 214 I C 1.001 177.081 176.117 -0.062 0.000 1.048 214 I CA -0.673 60.581 61.300 -0.078 0.000 1.062 214 I CB 2.302 40.235 38.000 -0.111 0.000 1.238 214 I HN 0.460 nan 8.210 nan 0.000 0.426 215 G N 2.632 111.415 108.800 -0.028 0.000 2.446 215 G HA2 -0.000 3.959 3.960 -0.000 0.000 0.200 215 G HA3 -0.000 3.959 3.960 -0.000 0.000 0.200 215 G C 1.241 176.207 174.900 0.110 0.000 1.707 215 G CA 0.233 45.347 45.100 0.025 0.000 0.697 215 G HN 0.689 nan 8.290 nan 0.000 0.675 216 H N 1.003 120.119 119.070 0.077 0.000 2.289 216 H HA -0.179 4.377 4.556 -0.000 0.000 0.294 216 H C 2.808 178.151 175.328 0.025 0.000 1.095 216 H CA 1.888 57.974 56.048 0.063 0.000 1.256 216 H CB -0.058 29.685 29.762 -0.033 0.000 1.359 216 H HN 0.286 nan 8.280 nan 0.000 0.487 217 A N 1.003 123.812 122.820 -0.018 0.000 1.948 217 A HA -0.171 4.148 4.320 -0.000 0.000 0.220 217 A C 2.663 180.304 177.584 0.094 0.000 1.177 217 A CA 1.727 53.765 52.037 0.002 0.000 0.636 217 A CB -0.744 18.252 19.000 -0.006 0.000 0.815 217 A HN 0.483 nan 8.150 nan 0.000 0.449 218 I N -0.231 120.356 120.570 0.030 0.000 2.286 218 I HA -0.172 3.998 4.170 -0.000 0.000 0.245 218 I C 2.090 178.244 176.117 0.062 0.000 1.104 218 I CA 0.701 62.058 61.300 0.095 0.000 1.397 218 I CB -0.207 37.798 38.000 0.007 0.000 1.072 218 I HN 0.250 nan 8.210 nan 0.000 0.417 219 I N 0.874 121.445 120.570 0.002 0.000 2.252 219 I HA -0.146 4.024 4.170 -0.000 0.000 0.245 219 I C 2.758 178.833 176.117 -0.071 0.000 1.102 219 I CA 1.609 62.903 61.300 -0.010 0.000 1.385 219 I CB -2.181 35.846 38.000 0.045 0.000 1.064 219 I HN 0.199 nan 8.210 nan 0.000 0.414 220 G N 0.460 109.141 108.800 -0.198 0.000 2.469 220 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.219 220 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.219 220 G C 1.641 176.490 174.900 -0.085 0.000 1.150 220 G CA 1.180 46.157 45.100 -0.204 0.000 0.763 220 G HN 0.371 nan 8.290 nan 0.000 0.561 221 Q N 0.625 120.409 119.800 -0.026 0.000 2.079 221 Q HA 0.201 4.541 4.340 -0.000 0.000 0.200 221 Q C 2.722 178.697 176.000 -0.041 0.000 0.974 221 Q CA 1.774 57.542 55.803 -0.058 0.000 0.840 221 Q CB -0.713 27.951 28.738 -0.122 0.000 0.898 221 Q HN 0.364 nan 8.270 nan 0.000 0.430 222 A N 0.058 122.876 122.820 -0.003 0.000 1.948 222 A HA -0.198 4.122 4.320 -0.000 0.000 0.220 222 A C 2.138 179.716 177.584 -0.009 0.000 1.177 222 A CA 2.134 54.172 52.037 0.001 0.000 0.636 222 A CB -1.301 17.709 19.000 0.018 0.000 0.815 222 A HN 0.542 nan 8.150 nan 0.000 0.449 223 V N -3.696 116.208 119.914 -0.016 0.000 2.913 223 V HA -0.166 3.954 4.120 -0.000 0.000 0.260 223 V C 2.029 178.112 176.094 -0.017 0.000 1.098 223 V CA 1.847 64.140 62.300 -0.011 0.000 1.121 223 V CB -0.727 31.090 31.823 -0.010 0.000 0.714 223 V HN 0.407 nan 8.190 nan 0.000 0.487 224 M N 2.012 121.595 119.600 -0.029 0.000 2.384 224 M HA 0.096 4.576 4.480 -0.000 0.000 0.258 224 M C 2.118 178.399 176.300 -0.032 0.000 1.130 224 M CA 2.243 57.523 55.300 -0.033 0.000 1.187 224 M CB -1.255 31.316 32.600 -0.047 0.000 1.307 224 M HN 0.672 nan 8.290 nan 0.000 0.468 225 T N -2.248 112.282 114.554 -0.039 0.000 3.044 225 T HA 0.533 4.883 4.350 -0.000 0.000 0.260 225 T C 0.766 175.453 174.700 -0.023 0.000 1.019 225 T CA 0.213 62.291 62.100 -0.037 0.000 0.921 225 T CB 0.095 68.929 68.868 -0.056 0.000 1.053 225 T HN 0.581 nan 8.240 nan 0.000 0.533 226 G N 1.139 109.931 108.800 -0.014 0.000 2.675 226 G HA2 -0.005 3.955 3.960 -0.000 0.000 0.686 226 G HA3 -0.005 3.955 3.960 -0.000 0.000 0.686 226 G C -0.113 174.792 174.900 0.008 0.000 1.215 226 G CA -0.329 44.770 45.100 -0.002 0.000 0.777 226 G HN 0.324 nan 8.290 nan 0.000 0.638 227 L N 1.755 122.989 121.223 0.018 0.000 2.109 227 L HA 0.354 4.694 4.340 -0.000 0.000 0.207 227 L C 3.014 179.903 176.870 0.033 0.000 1.086 227 L CA 3.232 58.089 54.840 0.029 0.000 0.760 227 L CB -0.870 41.208 42.059 0.033 0.000 0.910 227 L HN 1.459 nan 8.230 nan 0.000 0.437 228 A N -0.191 122.646 122.820 0.028 0.000 1.851 228 A HA -0.180 4.139 4.320 -0.000 0.000 0.216 228 A C 2.493 180.092 177.584 0.026 0.000 1.195 228 A CA 2.130 54.184 52.037 0.027 0.000 0.622 228 A CB -1.389 17.624 19.000 0.021 0.000 0.831 228 A HN 0.543 nan 8.150 nan 0.000 0.444 229 A N -0.260 122.570 122.820 0.016 0.000 1.927 229 A HA 0.007 4.327 4.320 -0.000 0.000 0.220 229 A C 2.501 180.104 177.584 0.032 0.000 1.185 229 A CA 2.703 54.746 52.037 0.011 0.000 0.639 229 A CB -1.100 17.893 19.000 -0.010 0.000 0.820 229 A HN 1.234 nan 8.150 nan 0.000 0.451 230 A N -1.057 121.792 122.820 0.048 0.000 1.969 230 A HA 0.119 4.439 4.320 -0.000 0.000 0.218 230 A C 2.193 179.886 177.584 0.182 0.000 1.169 230 A CA 1.645 53.758 52.037 0.125 0.000 0.635 230 A CB -0.611 18.460 19.000 0.118 0.000 0.810 230 A HN 0.400 nan 8.150 nan 0.000 0.445 231 V N -1.055 118.913 119.914 0.091 0.000 2.346 231 V HA -0.156 3.964 4.120 -0.000 0.000 0.244 231 V C 2.749 178.872 176.094 0.049 0.000 1.037 231 V CA 2.256 64.588 62.300 0.054 0.000 1.029 231 V CB -1.032 30.807 31.823 0.026 0.000 0.663 231 V HN 0.662 nan 8.190 nan 0.000 0.454 232 T N -0.188 114.394 114.554 0.047 0.000 2.684 232 T HA -0.249 4.101 4.350 -0.000 0.000 0.267 232 T C 1.643 176.375 174.700 0.053 0.000 1.036 232 T CA 2.173 64.295 62.100 0.037 0.000 1.148 232 T CB -0.441 68.442 68.868 0.026 0.000 0.863 232 T HN 0.521 nan 8.240 nan 0.000 0.436 233 D N 0.630 121.083 120.400 0.089 0.000 2.104 233 D HA -0.101 4.539 4.640 -0.000 0.000 0.194 233 D C 2.034 178.424 176.300 0.150 0.000 0.994 233 D CA 1.235 55.309 54.000 0.124 0.000 0.830 233 D CB -0.543 40.336 40.800 0.132 0.000 0.959 233 D HN 0.376 nan 8.370 nan 0.000 0.452 234 M N 0.982 120.677 119.600 0.159 0.000 2.080 234 M HA -0.182 4.298 4.480 -0.000 0.000 0.260 234 M C 1.857 178.133 176.300 -0.039 0.000 1.068 234 M CA 1.609 56.880 55.300 -0.049 0.000 1.109 234 M CB -0.252 32.213 32.600 -0.225 0.000 1.342 234 M HN -0.223 nan 8.290 nan 0.000 0.405 235 K N -0.489 119.902 120.400 -0.016 0.000 2.009 235 K HA -0.097 4.223 4.320 -0.000 0.000 0.210 235 K C 1.721 178.317 176.600 -0.008 0.000 1.049 235 K CA 1.992 58.268 56.287 -0.019 0.000 0.929 235 K CB -0.923 31.571 32.500 -0.011 0.000 0.714 235 K HN 0.279 nan 8.250 nan 0.000 0.440 236 V N 1.295 121.215 119.914 0.010 0.000 2.233 236 V HA -0.347 3.773 4.120 -0.000 0.000 0.252 236 V C 2.299 178.399 176.094 0.009 0.000 1.063 236 V CA 2.390 64.698 62.300 0.013 0.000 1.032 236 V CB -0.579 31.258 31.823 0.023 0.000 0.645 236 V HN 0.338 nan 8.190 nan 0.000 0.446 237 L N -1.586 119.644 121.223 0.012 0.000 2.127 237 L HA -0.247 4.093 4.340 -0.000 0.000 0.211 237 L C 2.472 179.337 176.870 -0.008 0.000 1.089 237 L CA 1.690 56.534 54.840 0.006 0.000 0.757 237 L CB -0.519 41.542 42.059 0.002 0.000 0.899 237 L HN 0.351 nan 8.230 nan 0.000 0.434 238 M N -0.987 118.600 119.600 -0.021 0.000 2.098 238 M HA -0.143 4.336 4.480 -0.000 0.000 0.262 238 M C 2.496 178.786 176.300 -0.017 0.000 1.072 238 M CA 1.572 56.856 55.300 -0.027 0.000 1.133 238 M CB -0.317 32.257 32.600 -0.043 0.000 1.344 238 M HN 0.060 nan 8.290 nan 0.000 0.414 239 R N 0.212 120.703 120.500 -0.014 0.000 2.113 239 R HA -0.173 4.167 4.340 -0.000 0.000 0.244 239 R C 2.107 178.406 176.300 -0.002 0.000 1.142 239 R CA 1.432 57.527 56.100 -0.008 0.000 0.953 239 R CB -0.372 29.925 30.300 -0.005 0.000 0.860 239 R HN 0.353 nan 8.270 nan 0.000 0.438 240 E N 0.118 120.319 120.200 0.002 0.000 2.106 240 E HA -0.122 4.228 4.350 -0.000 0.000 0.192 240 E C 1.918 178.522 176.600 0.007 0.000 0.984 240 E CA 1.198 57.602 56.400 0.007 0.000 0.806 240 E CB -0.190 29.517 29.700 0.011 0.000 0.750 240 E HN 0.366 nan 8.360 nan 0.000 0.458 241 A N 1.183 124.006 122.820 0.005 0.000 2.019 241 A HA -0.105 4.215 4.320 -0.000 0.000 0.219 241 A C 1.879 179.465 177.584 0.003 0.000 1.164 241 A CA 0.886 52.927 52.037 0.006 0.000 0.644 241 A CB -0.112 18.890 19.000 0.002 0.000 0.805 241 A HN -0.029 nan 8.150 nan 0.000 0.449 242 R N -0.551 119.949 120.500 -0.000 0.000 2.515 242 R HA 0.247 4.587 4.340 -0.000 0.000 0.294 242 R C 0.116 176.417 176.300 0.002 0.000 1.021 242 R CA -0.035 56.065 56.100 -0.001 0.000 1.081 242 R CB -0.034 30.263 30.300 -0.005 0.000 1.263 242 R HN 0.432 nan 8.270 nan 0.000 0.557 243 R N 0.000 120.502 120.500 0.004 0.000 2.786 243 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 243 R CA 0.000 56.103 56.100 0.005 0.000 0.921 243 R CB 0.000 30.304 30.300 0.006 0.000 0.687 243 R HN 0.000 nan 8.270 nan 0.000 0.535