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 2wl9_1_B DATA FIRST_RESID 2 DATA SEQUENCE AKVTELGYLG LSVSNLDAWR DYAAGIMGMQ VVDDGEDDRI YLRMDRWHHR DATA SEQUENCE IVLHADGSDD LAYIGWRVAG PVELDELAEQ LKNAGIPFEV ASDADAAERR DATA SEQUENCE VLGLVKLHDP GGNPTEIFYG PQVDTSSPFH PGRPMFGKFV TEGQGLGHII DATA SEQUENCE IREDDVEEAT RFYRLLGLEG AVEYKFAXXX XXVGTPVFMH CNDRHHSLAF DATA SEQUENCE GVGPMDKRIN HLMIEYTHLD DLGYAHDLVR QQKIDVTLQI GKHSNDEALT DATA SEQUENCE FYCANPSGWL WEPGWGSRPA PAQQEHYLRD IFGHDNEVEG YGLDIPLK 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 0.000 177.533 177.584 -0.085 0.000 1.274 2 A CA 0.000 51.994 52.037 -0.072 0.000 0.836 2 A CB 0.000 18.952 19.000 -0.080 0.000 0.831 3 K N 0.696 121.049 120.400 -0.079 0.000 2.443 3 K HA 0.708 5.027 4.320 -0.001 0.000 0.251 3 K C -0.021 176.530 176.600 -0.082 0.000 0.972 3 K CA -0.890 55.342 56.287 -0.092 0.000 0.833 3 K CB 2.474 34.928 32.500 -0.077 0.000 1.317 3 K HN 1.165 nan 8.250 nan 0.000 0.441 4 V N -0.822 119.030 119.914 -0.103 0.000 2.763 4 V HA 0.038 4.158 4.120 -0.001 0.000 0.306 4 V C 0.846 176.941 176.094 0.002 0.000 1.059 4 V CA 0.671 62.943 62.300 -0.048 0.000 1.138 4 V CB 0.792 32.572 31.823 -0.070 0.000 0.940 4 V HN 1.060 nan 8.190 nan 0.000 0.489 5 T N 0.082 114.664 114.554 0.047 0.000 2.969 5 T HA 0.324 4.674 4.350 -0.001 0.000 0.250 5 T C 0.326 175.095 174.700 0.115 0.000 1.021 5 T CA 0.508 62.644 62.100 0.061 0.000 1.003 5 T CB -0.211 68.681 68.868 0.042 0.000 1.040 5 T HN 1.139 nan 8.240 nan 0.000 0.492 6 E N 0.339 120.646 120.200 0.178 0.000 2.401 6 E HA 0.474 4.823 4.350 -0.001 0.000 0.280 6 E C -1.705 175.066 176.600 0.284 0.000 1.039 6 E CA -1.224 55.297 56.400 0.203 0.000 0.814 6 E CB 0.815 30.582 29.700 0.112 0.000 1.275 6 E HN 0.041 nan 8.360 nan 0.000 0.448 7 L N 2.811 124.122 121.223 0.148 0.000 2.433 7 L HA 0.406 4.746 4.340 -0.001 0.000 0.284 7 L C 0.813 177.593 176.870 -0.150 0.000 1.120 7 L CA 0.841 55.537 54.840 -0.240 0.000 0.879 7 L CB 0.469 42.290 42.059 -0.398 0.000 1.232 7 L HN 0.852 nan 8.230 nan 0.000 0.454 8 G N 5.011 113.813 108.800 0.003 0.000 2.411 8 G HA2 -0.007 3.953 3.960 -0.001 0.000 0.213 8 G HA3 -0.007 3.953 3.960 -0.001 0.000 0.213 8 G C -0.106 174.888 174.900 0.157 0.000 1.166 8 G CA 0.917 46.188 45.100 0.286 0.000 0.802 8 G HN 0.672 nan 8.290 nan 0.000 0.533 9 Y N -2.267 118.057 120.300 0.040 0.000 2.638 9 Y HA 0.742 5.291 4.550 -0.001 0.000 0.335 9 Y C -1.402 174.476 175.900 -0.037 0.000 1.155 9 Y CA -1.805 56.289 58.100 -0.010 0.000 1.046 9 Y CB 1.079 39.562 38.460 0.038 0.000 1.303 9 Y HN -0.077 nan 8.280 nan 0.000 0.460 10 L N 2.066 123.422 121.223 0.222 0.000 2.381 10 L HA 0.837 5.176 4.340 -0.001 0.000 0.268 10 L C 0.025 176.905 176.870 0.016 0.000 0.997 10 L CA -1.207 53.678 54.840 0.074 0.000 0.818 10 L CB 2.419 44.467 42.059 -0.019 0.000 1.310 10 L HN 1.029 nan 8.230 nan 0.000 0.416 11 G N 2.971 111.511 108.800 -0.435 0.000 2.372 11 G HA2 0.705 4.665 3.960 -0.001 0.000 0.323 11 G HA3 0.705 4.665 3.960 -0.001 0.000 0.323 11 G C -0.938 173.696 174.900 -0.443 0.000 1.152 11 G CA -0.401 44.205 45.100 -0.823 0.000 0.906 11 G HN 0.357 nan 8.290 nan 0.000 0.460 12 L N 1.441 122.541 121.223 -0.204 0.000 2.365 12 L HA 0.447 4.787 4.340 -0.001 0.000 0.273 12 L C 0.086 176.929 176.870 -0.045 0.000 1.000 12 L CA -0.862 53.915 54.840 -0.105 0.000 0.819 12 L CB 2.342 44.332 42.059 -0.114 0.000 1.284 12 L HN 0.379 nan 8.230 nan 0.000 0.418 13 S N 2.294 117.992 115.700 -0.003 0.000 2.475 13 S HA 0.560 5.030 4.470 -0.001 0.000 0.281 13 S C -0.180 174.442 174.600 0.036 0.000 1.198 13 S CA -0.656 57.561 58.200 0.028 0.000 1.063 13 S CB 1.343 64.562 63.200 0.031 0.000 0.972 13 S HN 0.427 nan 8.310 nan 0.000 0.486 14 V N 1.025 120.943 119.914 0.006 0.000 2.914 14 V HA 0.634 4.753 4.120 -0.001 0.000 0.314 14 V C 0.431 176.578 176.094 0.089 0.000 1.084 14 V CA -0.712 61.618 62.300 0.049 0.000 0.963 14 V CB 1.843 33.587 31.823 -0.131 0.000 1.025 14 V HN 0.635 nan 8.190 nan 0.000 0.432 15 S N 1.416 117.200 115.700 0.139 0.000 2.470 15 S HA 0.162 4.632 4.470 -0.001 0.000 0.222 15 S C 0.776 175.434 174.600 0.097 0.000 1.024 15 S CA 0.823 59.083 58.200 0.099 0.000 0.931 15 S CB -0.248 63.005 63.200 0.088 0.000 0.791 15 S HN 0.892 nan 8.310 nan 0.000 0.513 16 N N 0.918 119.710 118.700 0.154 0.000 2.648 16 N HA 0.320 5.059 4.740 -0.001 0.000 0.261 16 N C 0.370 176.004 175.510 0.206 0.000 1.138 16 N CA -0.122 53.005 53.050 0.129 0.000 0.804 16 N CB 0.429 38.956 38.487 0.067 0.000 1.237 16 N HN 0.067 nan 8.380 nan 0.000 0.532 17 L N 0.847 122.151 121.223 0.135 0.000 2.012 17 L HA -0.163 4.177 4.340 -0.001 0.000 0.210 17 L C 1.289 178.243 176.870 0.141 0.000 1.073 17 L CA 1.166 56.085 54.840 0.130 0.000 0.748 17 L CB -0.076 42.012 42.059 0.048 0.000 0.891 17 L HN 0.422 nan 8.230 nan 0.000 0.431 18 D N 0.157 120.608 120.400 0.085 0.000 2.104 18 D HA -0.192 4.448 4.640 -0.001 0.000 0.194 18 D C 2.207 178.536 176.300 0.049 0.000 0.994 18 D CA 1.643 55.679 54.000 0.059 0.000 0.830 18 D CB -0.067 40.753 40.800 0.032 0.000 0.959 18 D HN 0.338 nan 8.370 nan 0.000 0.452 19 A N -0.155 122.675 122.820 0.016 0.000 1.933 19 A HA -0.162 4.158 4.320 -0.001 0.000 0.218 19 A C 2.177 179.682 177.584 -0.131 0.000 1.175 19 A CA 1.140 53.124 52.037 -0.089 0.000 0.628 19 A CB -1.133 17.761 19.000 -0.177 0.000 0.814 19 A HN 0.303 nan 8.150 nan 0.000 0.444 20 W N -0.212 121.045 121.300 -0.072 0.000 2.388 20 W HA -0.058 4.602 4.660 -0.001 0.000 0.294 20 W C 2.625 179.146 176.519 0.004 0.000 1.212 20 W CA 1.395 58.697 57.345 -0.072 0.000 1.271 20 W CB -0.077 29.327 29.460 -0.094 0.000 1.126 20 W HN 0.246 nan 8.180 nan 0.000 0.535 21 R N -0.020 120.615 120.500 0.224 0.000 2.073 21 R HA -0.157 4.183 4.340 -0.001 0.000 0.234 21 R C 1.574 177.944 176.300 0.116 0.000 1.134 21 R CA 1.773 57.966 56.100 0.155 0.000 0.952 21 R CB -0.675 29.689 30.300 0.106 0.000 0.850 21 R HN 0.069 nan 8.270 nan 0.000 0.433 22 D N -0.613 119.834 120.400 0.079 0.000 2.218 22 D HA -0.171 4.468 4.640 -0.001 0.000 0.204 22 D C 1.420 177.759 176.300 0.066 0.000 0.976 22 D CA 1.108 55.141 54.000 0.054 0.000 0.853 22 D CB -0.098 40.717 40.800 0.025 0.000 0.939 22 D HN 0.267 nan 8.370 nan 0.000 0.481 23 Y N 0.947 121.184 120.300 -0.105 0.000 2.190 23 Y HA 0.177 4.726 4.550 -0.001 0.000 0.290 23 Y C 2.280 178.144 175.900 -0.060 0.000 1.115 23 Y CA 1.363 59.355 58.100 -0.181 0.000 1.107 23 Y CB -0.379 37.792 38.460 -0.483 0.000 1.033 23 Y HN -0.088 nan 8.280 nan 0.000 0.502 24 A N 0.469 123.358 122.820 0.114 0.000 1.930 24 A HA -0.018 4.301 4.320 -0.001 0.000 0.217 24 A C 2.194 179.906 177.584 0.214 0.000 1.175 24 A CA 1.924 54.085 52.037 0.206 0.000 0.627 24 A CB -1.316 17.947 19.000 0.438 0.000 0.815 24 A HN 0.611 nan 8.150 nan 0.000 0.443 25 A N -0.898 122.023 122.820 0.169 0.000 1.862 25 A HA 0.356 4.676 4.320 -0.001 0.000 0.211 25 A C 2.398 180.040 177.584 0.098 0.000 1.220 25 A CA 1.325 53.447 52.037 0.142 0.000 0.616 25 A CB -1.345 17.722 19.000 0.112 0.000 0.878 25 A HN 0.679 nan 8.150 nan 0.000 0.453 26 G N -0.204 108.638 108.800 0.071 0.000 2.432 26 G HA2 -0.095 3.864 3.960 -0.001 0.000 0.219 26 G HA3 -0.095 3.864 3.960 -0.001 0.000 0.219 26 G C 1.403 176.349 174.900 0.076 0.000 1.135 26 G CA 1.346 46.481 45.100 0.058 0.000 0.767 26 G HN 0.460 nan 8.290 nan 0.000 0.550 27 I N -0.568 120.029 120.570 0.045 0.000 3.136 27 I HA 0.109 4.279 4.170 -0.001 0.000 0.262 27 I C 2.380 178.581 176.117 0.140 0.000 1.132 27 I CA 0.218 61.557 61.300 0.064 0.000 1.450 27 I CB -0.007 37.949 38.000 -0.073 0.000 1.315 27 I HN -0.012 nan 8.210 nan 0.000 0.460 28 M N 0.384 120.056 119.600 0.120 0.000 2.447 28 M HA 0.193 4.672 4.480 -0.001 0.000 0.264 28 M C 1.627 178.224 176.300 0.495 0.000 1.095 28 M CA 1.126 56.624 55.300 0.330 0.000 1.125 28 M CB -0.866 31.933 32.600 0.332 0.000 1.389 28 M HN 0.495 nan 8.290 nan 0.000 0.459 29 G N 0.582 109.592 108.800 0.350 0.000 2.159 29 G HA2 -0.213 3.746 3.960 -0.001 0.000 0.227 29 G HA3 -0.213 3.746 3.960 -0.001 0.000 0.227 29 G C 0.298 175.521 174.900 0.539 0.000 0.986 29 G CA 0.042 45.346 45.100 0.340 0.000 0.651 29 G HN 0.383 nan 8.290 nan 0.000 0.523 30 M N 0.164 120.067 119.600 0.506 0.000 2.207 30 M HA 0.284 4.763 4.480 -0.001 0.000 0.311 30 M C 0.718 177.205 176.300 0.311 0.000 1.127 30 M CA 0.353 55.918 55.300 0.442 0.000 1.181 30 M CB 0.606 33.362 32.600 0.261 0.000 1.409 30 M HN 0.297 nan 8.290 nan 0.000 0.461 31 Q N 1.424 121.419 119.800 0.325 0.000 2.290 31 Q HA 0.396 4.736 4.340 -0.001 0.000 0.259 31 Q C -1.512 174.574 176.000 0.143 0.000 0.941 31 Q CA -0.606 55.283 55.803 0.144 0.000 0.912 31 Q CB 1.366 30.151 28.738 0.078 0.000 1.244 31 Q HN 0.551 nan 8.270 nan 0.000 0.441 32 V N 4.652 124.628 119.914 0.104 0.000 2.508 32 V HA 0.147 4.266 4.120 -0.001 0.000 0.281 32 V C -0.235 175.910 176.094 0.086 0.000 1.041 32 V CA -0.177 62.184 62.300 0.100 0.000 1.016 32 V CB 1.207 33.082 31.823 0.086 0.000 0.984 32 V HN 0.581 nan 8.190 nan 0.000 0.478 33 V N 4.497 124.472 119.914 0.102 0.000 2.378 33 V HA 0.417 4.536 4.120 -0.001 0.000 0.288 33 V C -0.481 175.723 176.094 0.183 0.000 1.016 33 V CA -0.560 61.794 62.300 0.091 0.000 0.840 33 V CB 1.770 33.566 31.823 -0.044 0.000 0.994 33 V HN 0.892 nan 8.190 nan 0.000 0.431 34 D N 3.078 123.560 120.400 0.136 0.000 2.440 34 D HA 0.343 4.983 4.640 -0.001 0.000 0.239 34 D C -0.022 176.364 176.300 0.143 0.000 1.084 34 D CA -0.356 53.725 54.000 0.136 0.000 0.843 34 D CB 1.935 42.779 40.800 0.073 0.000 1.097 34 D HN 0.441 nan 8.370 nan 0.000 0.531 35 D N 2.239 122.762 120.400 0.204 0.000 2.340 35 D HA 0.212 4.852 4.640 -0.001 0.000 0.217 35 D C 1.423 177.784 176.300 0.102 0.000 1.081 35 D CA 0.538 54.635 54.000 0.161 0.000 0.842 35 D CB 0.506 41.428 40.800 0.204 0.000 0.934 35 D HN 0.741 nan 8.370 nan 0.000 0.511 36 G N 1.191 110.040 108.800 0.082 0.000 2.157 36 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.239 36 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.239 36 G C 0.068 174.992 174.900 0.041 0.000 0.982 36 G CA -0.370 44.761 45.100 0.050 0.000 0.650 36 G HN 0.338 nan 8.290 nan 0.000 0.527 37 E N 1.226 121.456 120.200 0.049 0.000 2.344 37 E HA 0.309 4.658 4.350 -0.001 0.000 0.270 37 E C 1.362 177.965 176.600 0.006 0.000 1.021 37 E CA 0.196 56.614 56.400 0.028 0.000 0.887 37 E CB 0.629 30.348 29.700 0.031 0.000 0.997 37 E HN 0.496 nan 8.360 nan 0.000 0.429 38 D N 2.860 123.265 120.400 0.008 0.000 2.310 38 D HA -0.172 4.467 4.640 -0.001 0.000 0.212 38 D C 0.402 176.700 176.300 -0.003 0.000 0.965 38 D CA 0.820 54.822 54.000 0.004 0.000 0.879 38 D CB 0.178 40.984 40.800 0.009 0.000 0.921 38 D HN 0.487 nan 8.370 nan 0.000 0.510 39 D N -0.266 120.128 120.400 -0.011 0.000 2.527 39 D HA 0.051 4.690 4.640 -0.001 0.000 0.224 39 D C 0.543 176.813 176.300 -0.051 0.000 1.217 39 D CA -0.404 53.592 54.000 -0.007 0.000 0.819 39 D CB 0.249 41.066 40.800 0.028 0.000 1.061 39 D HN 0.373 nan 8.370 nan 0.000 0.515 40 R N 0.021 120.444 120.500 -0.129 0.000 2.664 40 R HA 0.638 4.977 4.340 -0.001 0.000 0.266 40 R C -1.217 174.865 176.300 -0.364 0.000 1.046 40 R CA -1.003 54.912 56.100 -0.309 0.000 0.885 40 R CB 0.948 30.960 30.300 -0.481 0.000 1.254 40 R HN 0.072 nan 8.270 nan 0.000 0.465 41 I N -2.084 118.197 120.570 -0.481 0.000 3.322 41 I HA 0.683 4.852 4.170 -0.001 0.000 0.313 41 I C -1.456 174.247 176.117 -0.690 0.000 1.129 41 I CA -1.550 59.493 61.300 -0.429 0.000 0.963 41 I CB 2.262 40.180 38.000 -0.137 0.000 1.273 41 I HN 0.631 nan 8.210 nan 0.000 0.473 42 Y N 1.048 121.283 120.300 -0.108 0.000 2.536 42 Y HA 0.709 5.258 4.550 -0.001 0.000 0.347 42 Y C -0.769 175.116 175.900 -0.025 0.000 1.000 42 Y CA -0.912 57.120 58.100 -0.115 0.000 1.051 42 Y CB 2.041 40.397 38.460 -0.173 0.000 1.259 42 Y HN 0.292 nan 8.280 nan 0.000 0.468 43 L N 2.948 124.281 121.223 0.183 0.000 2.313 43 L HA 0.625 4.965 4.340 -0.001 0.000 0.283 43 L C -0.321 176.653 176.870 0.174 0.000 1.013 43 L CA -0.708 54.236 54.840 0.173 0.000 0.816 43 L CB 1.842 44.009 42.059 0.180 0.000 1.236 43 L HN 0.570 nan 8.230 nan 0.000 0.419 44 R N 2.980 123.583 120.500 0.172 0.000 2.589 44 R HA 0.583 4.922 4.340 -0.001 0.000 0.293 44 R C 0.068 176.467 176.300 0.165 0.000 0.963 44 R CA -0.414 55.789 56.100 0.172 0.000 0.905 44 R CB 1.525 31.957 30.300 0.220 0.000 1.144 44 R HN 0.734 nan 8.270 nan 0.000 0.459 45 M N 1.509 121.049 119.600 -0.100 0.000 2.296 45 M HA 0.177 4.657 4.480 -0.001 0.000 0.291 45 M C -0.715 175.125 176.300 -0.768 0.000 1.013 45 M CA -0.032 54.966 55.300 -0.502 0.000 1.089 45 M CB 0.821 33.005 32.600 -0.693 0.000 1.677 45 M HN 0.623 nan 8.290 nan 0.000 0.584 46 D N -1.656 118.505 120.400 -0.398 0.000 3.145 46 D HA 0.206 4.846 4.640 -0.001 0.000 0.345 46 D C 0.339 176.683 176.300 0.073 0.000 1.391 46 D CA -0.707 53.138 54.000 -0.257 0.000 0.930 46 D CB 0.351 41.009 40.800 -0.237 0.000 1.451 46 D HN -0.208 nan 8.370 nan 0.000 0.555 47 R N -1.305 119.286 120.500 0.151 0.000 2.133 47 R HA -0.054 4.286 4.340 -0.001 0.000 0.247 47 R C 0.151 176.648 176.300 0.328 0.000 1.151 47 R CA 1.008 57.257 56.100 0.248 0.000 0.971 47 R CB -0.412 30.035 30.300 0.245 0.000 0.866 47 R HN 0.333 nan 8.270 nan 0.000 0.447 48 W N 0.933 122.249 121.300 0.027 0.000 2.274 48 W HA -0.074 4.586 4.660 -0.001 0.000 0.345 48 W C 1.708 178.250 176.519 0.039 0.000 1.265 48 W CA -0.053 57.302 57.345 0.017 0.000 1.293 48 W CB -0.234 29.201 29.460 -0.041 0.000 1.175 48 W HN 0.199 nan 8.180 nan 0.000 0.577 49 H N 1.100 120.255 119.070 0.142 0.000 2.325 49 H HA -0.213 4.343 4.556 -0.001 0.000 0.293 49 H C 0.823 176.261 175.328 0.183 0.000 1.106 49 H CA 2.768 58.871 56.048 0.093 0.000 1.247 49 H CB 0.053 29.818 29.762 0.005 0.000 1.359 49 H HN 0.403 nan 8.280 nan 0.000 0.488 50 H N -3.768 115.378 119.070 0.127 0.000 3.014 50 H HA 0.373 4.928 4.556 -0.001 0.000 0.337 50 H C -0.104 175.360 175.328 0.226 0.000 1.320 50 H CA -0.985 55.121 56.048 0.098 0.000 1.128 50 H CB 0.987 30.801 29.762 0.086 0.000 1.862 50 H HN 0.088 nan 8.280 nan 0.000 0.536 51 R N 0.694 121.259 120.500 0.110 0.000 2.316 51 R HA 0.444 4.784 4.340 -0.001 0.000 0.201 51 R C 0.208 176.623 176.300 0.192 0.000 0.888 51 R CA 0.093 56.209 56.100 0.027 0.000 1.041 51 R CB 0.812 31.011 30.300 -0.169 0.000 1.115 51 R HN 0.555 nan 8.270 nan 0.000 0.559 52 I N 0.989 121.732 120.570 0.288 0.000 2.582 52 I HA 0.302 4.471 4.170 -0.001 0.000 0.292 52 I C -0.773 175.459 176.117 0.193 0.000 1.066 52 I CA -1.108 60.320 61.300 0.214 0.000 1.053 52 I CB 3.039 41.107 38.000 0.114 0.000 1.241 52 I HN -0.385 nan 8.210 nan 0.000 0.421 53 V N 6.747 126.683 119.914 0.035 0.000 2.417 53 V HA 0.424 4.544 4.120 -0.001 0.000 0.291 53 V C -0.143 175.714 176.094 -0.394 0.000 1.024 53 V CA -0.569 61.572 62.300 -0.266 0.000 0.861 53 V CB 1.648 33.316 31.823 -0.259 0.000 0.985 53 V HN 0.443 nan 8.190 nan 0.000 0.436 54 L N 5.181 126.101 121.223 -0.505 0.000 2.277 54 L HA 0.497 4.837 4.340 -0.001 0.000 0.284 54 L C -0.493 176.104 176.870 -0.455 0.000 1.028 54 L CA -0.476 54.101 54.840 -0.438 0.000 0.835 54 L CB 0.389 42.214 42.059 -0.389 0.000 1.215 54 L HN 0.667 nan 8.230 nan 0.000 0.425 55 H N 2.272 121.218 119.070 -0.206 0.000 2.652 55 H HA 0.344 4.899 4.556 -0.001 0.000 0.298 55 H C 0.361 175.629 175.328 -0.100 0.000 1.076 55 H CA -0.342 55.626 56.048 -0.135 0.000 1.360 55 H CB 1.358 31.074 29.762 -0.076 0.000 1.421 55 H HN 0.697 nan 8.280 nan 0.000 0.464 56 A N 3.269 126.098 122.820 0.015 0.000 2.990 56 A HA 0.060 4.379 4.320 -0.001 0.000 0.282 56 A C 0.354 177.962 177.584 0.041 0.000 1.688 56 A CA -0.314 51.733 52.037 0.017 0.000 1.391 56 A CB -0.711 18.288 19.000 -0.000 0.000 1.112 56 A HN 0.896 nan 8.150 nan 0.000 0.588 57 D N -0.332 120.097 120.400 0.049 0.000 2.433 57 D HA 0.316 4.956 4.640 -0.001 0.000 0.211 57 D C 1.066 177.386 176.300 0.033 0.000 1.114 57 D CA 0.672 54.694 54.000 0.038 0.000 0.837 57 D CB 0.137 40.954 40.800 0.028 0.000 0.984 57 D HN 0.790 nan 8.370 nan 0.000 0.505 58 G N -0.567 108.257 108.800 0.040 0.000 2.194 58 G HA2 -0.251 3.709 3.960 -0.001 0.000 0.236 58 G HA3 -0.251 3.709 3.960 -0.001 0.000 0.236 58 G C 0.345 175.276 174.900 0.051 0.000 0.987 58 G CA 0.208 45.334 45.100 0.042 0.000 0.635 58 G HN 0.596 nan 8.290 nan 0.000 0.520 59 S N -0.112 115.621 115.700 0.055 0.000 2.687 59 S HA 0.619 5.089 4.470 -0.001 0.000 0.283 59 S C -0.848 173.813 174.600 0.102 0.000 1.170 59 S CA -0.299 57.940 58.200 0.066 0.000 1.008 59 S CB 1.327 64.556 63.200 0.048 0.000 1.026 59 S HN 0.153 nan 8.310 nan 0.000 0.541 60 D N 2.230 122.710 120.400 0.133 0.000 2.607 60 D HA 0.403 5.043 4.640 -0.001 0.000 0.318 60 D C -1.190 175.273 176.300 0.272 0.000 1.212 60 D CA -0.174 53.964 54.000 0.229 0.000 0.861 60 D CB 0.663 41.608 40.800 0.242 0.000 1.064 60 D HN 0.443 nan 8.370 nan 0.000 0.500 61 D N 0.229 120.740 120.400 0.184 0.000 2.692 61 D HA 0.202 4.842 4.640 -0.001 0.000 0.303 61 D C -1.135 175.144 176.300 -0.035 0.000 1.278 61 D CA -0.663 53.356 54.000 0.032 0.000 0.852 61 D CB 2.077 42.867 40.800 -0.015 0.000 1.375 61 D HN -0.008 nan 8.370 nan 0.000 0.453 62 L N 1.321 122.427 121.223 -0.195 0.000 2.455 62 L HA 0.525 4.864 4.340 -0.001 0.000 0.272 62 L C 0.752 177.554 176.870 -0.114 0.000 1.174 62 L CA 0.556 55.286 54.840 -0.184 0.000 0.869 62 L CB 0.647 42.558 42.059 -0.248 0.000 1.130 62 L HN 0.527 nan 8.230 nan 0.000 0.474 63 A N 4.906 127.630 122.820 -0.160 0.000 1.920 63 A HA 0.268 4.588 4.320 -0.001 0.000 0.209 63 A C -0.267 177.318 177.584 0.002 0.000 1.229 63 A CA 1.158 53.125 52.037 -0.116 0.000 0.671 63 A CB -0.185 18.695 19.000 -0.201 0.000 0.886 63 A HN 0.836 nan 8.150 nan 0.000 0.461 64 Y N -3.134 117.193 120.300 0.045 0.000 2.624 64 Y HA 0.732 5.282 4.550 -0.001 0.000 0.334 64 Y C -1.176 174.745 175.900 0.036 0.000 1.155 64 Y CA -1.962 56.167 58.100 0.049 0.000 1.046 64 Y CB 0.559 39.070 38.460 0.085 0.000 1.316 64 Y HN -0.019 nan 8.280 nan 0.000 0.457 65 I N 1.927 122.613 120.570 0.193 0.000 2.406 65 I HA 0.671 4.841 4.170 -0.001 0.000 0.290 65 I C 0.048 176.060 176.117 -0.175 0.000 0.999 65 I CA -0.967 60.297 61.300 -0.061 0.000 1.124 65 I CB 2.149 40.110 38.000 -0.065 0.000 1.289 65 I HN 0.952 nan 8.210 nan 0.000 0.441 66 G N 5.596 114.052 108.800 -0.573 0.000 2.437 66 G HA2 0.504 4.464 3.960 -0.001 0.000 0.315 66 G HA3 0.504 4.464 3.960 -0.001 0.000 0.315 66 G C -1.660 172.960 174.900 -0.466 0.000 1.210 66 G CA -0.322 44.265 45.100 -0.855 0.000 0.943 66 G HN 0.515 nan 8.290 nan 0.000 0.471 67 W N 1.898 123.271 121.300 0.121 0.000 2.433 67 W HA 0.544 5.204 4.660 -0.001 0.000 0.315 67 W C 0.711 177.148 176.519 -0.137 0.000 1.087 67 W CA -1.004 56.390 57.345 0.083 0.000 1.205 67 W CB 1.542 31.035 29.460 0.055 0.000 1.288 67 W HN 0.306 nan 8.180 nan 0.000 0.504 68 R N 2.589 123.013 120.500 -0.128 0.000 2.410 68 R HA 0.571 4.911 4.340 -0.001 0.000 0.288 68 R C -0.429 175.710 176.300 -0.269 0.000 1.051 68 R CA -0.428 55.236 56.100 -0.727 0.000 1.021 68 R CB 0.924 30.972 30.300 -0.420 0.000 1.032 68 R HN 0.513 nan 8.270 nan 0.000 0.481 69 V N 0.368 120.117 119.914 -0.276 0.000 3.046 69 V HA 0.590 4.710 4.120 -0.001 0.000 0.316 69 V C 0.875 176.928 176.094 -0.068 0.000 1.104 69 V CA -0.239 61.995 62.300 -0.111 0.000 1.006 69 V CB 1.430 33.204 31.823 -0.081 0.000 1.058 69 V HN 0.920 nan 8.190 nan 0.000 0.440 70 A N 1.219 124.010 122.820 -0.048 0.000 1.940 70 A HA 0.477 4.797 4.320 -0.001 0.000 0.219 70 A C 1.355 178.918 177.584 -0.036 0.000 1.176 70 A CA 1.919 53.939 52.037 -0.028 0.000 0.631 70 A CB -0.821 18.157 19.000 -0.035 0.000 0.814 70 A HN 2.189 nan 8.150 nan 0.000 0.446 71 G N -3.505 105.215 108.800 -0.133 0.000 2.427 71 G HA2 0.415 4.374 3.960 -0.001 0.000 0.306 71 G HA3 0.415 4.374 3.960 -0.001 0.000 0.306 71 G C -2.622 171.835 174.900 -0.739 0.000 1.280 71 G CA 0.200 45.070 45.100 -0.383 0.000 0.837 71 G HN -0.140 nan 8.290 nan 0.000 0.482 72 P HA 0.032 nan 4.420 nan 0.000 0.220 72 P C 1.903 179.001 177.300 -0.337 0.000 1.152 72 P CA 0.940 63.554 63.100 -0.810 0.000 0.812 72 P CB 0.218 31.554 31.700 -0.607 0.000 0.792 73 V N 0.764 120.524 119.914 -0.256 0.000 2.307 73 V HA -0.200 3.920 4.120 -0.001 0.000 0.245 73 V C 2.491 178.504 176.094 -0.134 0.000 1.045 73 V CA 2.024 64.233 62.300 -0.151 0.000 1.024 73 V CB -1.466 30.287 31.823 -0.116 0.000 0.651 73 V HN 0.055 nan 8.190 nan 0.000 0.449 74 E N 0.301 120.412 120.200 -0.149 0.000 2.085 74 E HA -0.223 4.127 4.350 -0.001 0.000 0.194 74 E C 1.940 178.471 176.600 -0.116 0.000 0.994 74 E CA 1.133 57.461 56.400 -0.119 0.000 0.801 74 E CB -0.510 29.124 29.700 -0.110 0.000 0.743 74 E HN 0.420 nan 8.360 nan 0.000 0.453 75 L N 1.025 122.172 121.223 -0.126 0.000 2.046 75 L HA -0.185 4.154 4.340 -0.001 0.000 0.208 75 L C 1.777 178.589 176.870 -0.096 0.000 1.077 75 L CA 2.067 56.858 54.840 -0.080 0.000 0.747 75 L CB -0.562 41.502 42.059 0.007 0.000 0.896 75 L HN 0.068 nan 8.230 nan 0.000 0.432 76 D N -1.020 119.327 120.400 -0.088 0.000 2.117 76 D HA -0.204 4.435 4.640 -0.001 0.000 0.197 76 D C 2.037 178.293 176.300 -0.075 0.000 0.987 76 D CA 1.272 55.233 54.000 -0.065 0.000 0.829 76 D CB 0.046 40.819 40.800 -0.046 0.000 0.961 76 D HN 0.478 nan 8.370 nan 0.000 0.460 77 E N -0.665 119.486 120.200 -0.082 0.000 2.085 77 E HA -0.175 4.174 4.350 -0.001 0.000 0.194 77 E C 1.930 178.470 176.600 -0.100 0.000 0.994 77 E CA 0.528 56.881 56.400 -0.078 0.000 0.801 77 E CB -0.055 29.600 29.700 -0.076 0.000 0.743 77 E HN 0.250 nan 8.360 nan 0.000 0.453 78 L N 0.633 121.779 121.223 -0.129 0.000 2.072 78 L HA -0.044 4.296 4.340 -0.001 0.000 0.205 78 L C 2.174 178.906 176.870 -0.229 0.000 1.079 78 L CA 1.718 56.458 54.840 -0.167 0.000 0.752 78 L CB -0.704 41.252 42.059 -0.171 0.000 0.906 78 L HN 0.010 nan 8.230 nan 0.000 0.436 79 A N -0.836 121.809 122.820 -0.291 0.000 1.908 79 A HA -0.270 4.050 4.320 -0.001 0.000 0.218 79 A C 2.261 179.714 177.584 -0.218 0.000 1.181 79 A CA 1.830 53.550 52.037 -0.528 0.000 0.627 79 A CB -0.648 18.048 19.000 -0.507 0.000 0.818 79 A HN 0.487 nan 8.150 nan 0.000 0.445 80 E N 0.026 120.183 120.200 -0.072 0.000 2.110 80 E HA -0.207 4.143 4.350 -0.001 0.000 0.193 80 E C 2.150 178.753 176.600 0.005 0.000 0.988 80 E CA 1.735 58.145 56.400 0.016 0.000 0.804 80 E CB -0.304 29.397 29.700 0.002 0.000 0.745 80 E HN 0.733 nan 8.360 nan 0.000 0.458 81 Q N -0.378 119.391 119.800 -0.051 0.000 2.124 81 Q HA -0.136 4.203 4.340 -0.001 0.000 0.202 81 Q C 2.291 178.271 176.000 -0.033 0.000 0.977 81 Q CA 1.400 57.170 55.803 -0.055 0.000 0.850 81 Q CB -0.117 28.562 28.738 -0.098 0.000 0.901 81 Q HN 0.352 nan 8.270 nan 0.000 0.429 82 L N 0.403 121.601 121.223 -0.043 0.000 2.093 82 L HA -0.165 4.175 4.340 -0.001 0.000 0.208 82 L C 2.490 179.478 176.870 0.196 0.000 1.085 82 L CA 1.045 55.915 54.840 0.051 0.000 0.755 82 L CB -0.339 41.715 42.059 -0.009 0.000 0.904 82 L HN 0.131 nan 8.230 nan 0.000 0.435 83 K N 0.211 120.771 120.400 0.266 0.000 2.057 83 K HA -0.170 4.150 4.320 -0.001 0.000 0.207 83 K C 1.938 178.602 176.600 0.106 0.000 1.049 83 K CA 1.399 57.824 56.287 0.231 0.000 0.931 83 K CB 0.063 32.706 32.500 0.238 0.000 0.714 83 K HN 0.245 nan 8.250 nan 0.000 0.440 84 N N 0.398 119.140 118.700 0.070 0.000 2.244 84 N HA -0.101 4.639 4.740 -0.001 0.000 0.183 84 N C 1.308 176.835 175.510 0.029 0.000 1.016 84 N CA 1.207 54.278 53.050 0.036 0.000 0.866 84 N CB -0.097 38.400 38.487 0.016 0.000 0.980 84 N HN 0.253 nan 8.380 nan 0.000 0.430 85 A N -0.040 122.801 122.820 0.035 0.000 2.238 85 A HA 0.364 4.684 4.320 -0.001 0.000 0.208 85 A C 1.314 178.924 177.584 0.044 0.000 1.177 85 A CA 0.693 52.748 52.037 0.030 0.000 0.804 85 A CB -0.418 18.594 19.000 0.021 0.000 0.823 85 A HN 0.280 nan 8.150 nan 0.000 0.482 86 G N -0.500 108.334 108.800 0.056 0.000 2.246 86 G HA2 -0.224 3.736 3.960 -0.001 0.000 0.273 86 G HA3 -0.224 3.736 3.960 -0.001 0.000 0.273 86 G C -0.081 174.860 174.900 0.069 0.000 1.055 86 G CA 0.387 45.517 45.100 0.050 0.000 0.851 86 G HN 0.492 nan 8.290 nan 0.000 0.500 87 I N 1.960 122.602 120.570 0.120 0.000 2.312 87 I HA 0.310 4.479 4.170 -0.001 0.000 0.290 87 I C -1.654 174.590 176.117 0.212 0.000 1.008 87 I CA -2.457 58.940 61.300 0.162 0.000 1.226 87 I CB 1.722 39.848 38.000 0.210 0.000 1.371 87 I HN -0.055 nan 8.210 nan 0.000 0.468 88 P HA 0.267 nan 4.420 nan 0.000 0.275 88 P C -1.099 176.320 177.300 0.199 0.000 1.227 88 P CA 0.067 63.205 63.100 0.063 0.000 0.781 88 P CB 0.532 32.245 31.700 0.021 0.000 0.906 89 F N -1.551 118.438 119.950 0.065 0.000 2.668 89 F HA 0.622 5.148 4.527 -0.001 0.000 0.309 89 F C -0.909 174.925 175.800 0.057 0.000 1.117 89 F CA -1.450 56.593 58.000 0.071 0.000 0.951 89 F CB 1.635 40.678 39.000 0.072 0.000 1.323 89 F HN 0.280 nan 8.300 nan 0.000 0.451 90 E N 1.781 122.123 120.200 0.236 0.000 2.191 90 E HA 0.575 4.925 4.350 -0.001 0.000 0.278 90 E C -1.590 175.178 176.600 0.280 0.000 0.972 90 E CA -0.995 55.490 56.400 0.141 0.000 0.804 90 E CB 2.044 31.800 29.700 0.094 0.000 1.110 90 E HN 0.682 nan 8.360 nan 0.000 0.394 91 V N 3.935 123.981 119.914 0.220 0.000 2.427 91 V HA 0.295 4.415 4.120 -0.001 0.000 0.268 91 V C 0.493 176.663 176.094 0.127 0.000 1.046 91 V CA -0.203 62.226 62.300 0.215 0.000 0.970 91 V CB 0.421 32.360 31.823 0.193 0.000 1.001 91 V HN 0.802 nan 8.190 nan 0.000 0.476 92 A N 4.967 127.857 122.820 0.115 0.000 2.386 92 A HA 0.563 4.882 4.320 -0.001 0.000 0.248 92 A C 0.815 178.432 177.584 0.054 0.000 1.082 92 A CA 0.083 52.162 52.037 0.070 0.000 0.789 92 A CB 0.353 19.387 19.000 0.056 0.000 1.025 92 A HN 1.044 nan 8.150 nan 0.000 0.490 93 S N 0.717 116.436 115.700 0.031 0.000 2.624 93 S HA 0.168 4.637 4.470 -0.001 0.000 0.263 93 S C 0.314 174.920 174.600 0.011 0.000 1.287 93 S CA 0.131 58.344 58.200 0.022 0.000 0.990 93 S CB 0.591 63.799 63.200 0.013 0.000 0.950 93 S HN 0.590 nan 8.310 nan 0.000 0.561 94 D N 1.114 121.519 120.400 0.007 0.000 2.178 94 D HA 0.003 4.642 4.640 -0.001 0.000 0.201 94 D C 2.091 178.378 176.300 -0.021 0.000 0.980 94 D CA 1.686 55.682 54.000 -0.007 0.000 0.842 94 D CB -0.685 40.113 40.800 -0.003 0.000 0.948 94 D HN 0.682 nan 8.370 nan 0.000 0.472 95 A N 0.796 123.606 122.820 -0.016 0.000 1.929 95 A HA -0.147 4.173 4.320 -0.001 0.000 0.216 95 A C 1.771 179.337 177.584 -0.030 0.000 1.176 95 A CA 1.347 53.371 52.037 -0.023 0.000 0.628 95 A CB -0.250 18.741 19.000 -0.014 0.000 0.816 95 A HN 0.020 nan 8.150 nan 0.000 0.444 96 D N 0.477 120.863 120.400 -0.024 0.000 2.123 96 D HA -0.097 4.543 4.640 -0.001 0.000 0.196 96 D C 2.219 178.487 176.300 -0.053 0.000 0.992 96 D CA 1.565 55.544 54.000 -0.034 0.000 0.833 96 D CB -0.481 40.307 40.800 -0.020 0.000 0.954 96 D HN 0.422 nan 8.370 nan 0.000 0.455 97 A N 1.236 124.028 122.820 -0.047 0.000 1.877 97 A HA -0.070 4.250 4.320 -0.001 0.000 0.216 97 A C 2.352 179.874 177.584 -0.103 0.000 1.186 97 A CA 2.355 54.349 52.037 -0.072 0.000 0.620 97 A CB -0.805 18.153 19.000 -0.070 0.000 0.822 97 A HN 0.241 nan 8.150 nan 0.000 0.443 98 A N -0.428 122.339 122.820 -0.088 0.000 1.972 98 A HA -0.193 4.127 4.320 -0.001 0.000 0.219 98 A C 2.007 179.528 177.584 -0.104 0.000 1.169 98 A CA 1.840 53.817 52.037 -0.100 0.000 0.635 98 A CB -0.518 18.437 19.000 -0.074 0.000 0.810 98 A HN 0.721 nan 8.150 nan 0.000 0.446 99 E N -0.465 119.687 120.200 -0.079 0.000 2.106 99 E HA -0.177 4.173 4.350 -0.001 0.000 0.192 99 E C 1.714 178.267 176.600 -0.078 0.000 0.984 99 E CA 0.791 57.158 56.400 -0.055 0.000 0.806 99 E CB -0.025 29.654 29.700 -0.036 0.000 0.750 99 E HN 0.404 nan 8.360 nan 0.000 0.458 100 R N 0.129 120.544 120.500 -0.142 0.000 2.310 100 R HA 0.097 4.437 4.340 -0.001 0.000 0.202 100 R C 0.076 176.237 176.300 -0.232 0.000 0.933 100 R CA 0.070 56.025 56.100 -0.242 0.000 1.054 100 R CB 0.155 30.250 30.300 -0.342 0.000 0.985 100 R HN 0.090 nan 8.270 nan 0.000 0.489 101 R N -0.268 120.113 120.500 -0.198 0.000 3.418 101 R HA -0.102 4.238 4.340 -0.001 0.000 0.274 101 R C -0.065 176.087 176.300 -0.247 0.000 1.108 101 R CA 0.836 56.797 56.100 -0.232 0.000 0.741 101 R CB -3.009 27.151 30.300 -0.234 0.000 1.223 101 R HN 0.298 nan 8.270 nan 0.000 0.434 102 V N -4.159 115.623 119.914 -0.220 0.000 3.126 102 V HA 0.567 4.687 4.120 -0.001 0.000 0.314 102 V C 1.520 177.481 176.094 -0.222 0.000 1.138 102 V CA -1.102 61.078 62.300 -0.200 0.000 1.034 102 V CB 2.372 34.128 31.823 -0.112 0.000 1.075 102 V HN 0.004 nan 8.190 nan 0.000 0.442 103 L N 1.030 122.042 121.223 -0.353 0.000 2.209 103 L HA 0.585 4.924 4.340 -0.001 0.000 0.207 103 L C 1.178 177.811 176.870 -0.395 0.000 1.094 103 L CA 1.457 56.053 54.840 -0.406 0.000 0.790 103 L CB -0.015 41.736 42.059 -0.514 0.000 0.932 103 L HN 1.026 nan 8.230 nan 0.000 0.447 104 G N -0.244 108.239 108.800 -0.529 0.000 2.667 104 G HA2 0.587 4.546 3.960 -0.001 0.000 0.294 104 G HA3 0.587 4.546 3.960 -0.001 0.000 0.294 104 G C -1.795 173.120 174.900 0.025 0.000 1.467 104 G CA -0.389 44.625 45.100 -0.143 0.000 0.852 104 G HN 0.009 nan 8.290 nan 0.000 0.521 105 L N -1.063 120.236 121.223 0.128 0.000 2.775 105 L HA 0.919 5.259 4.340 -0.001 0.000 0.263 105 L C -1.038 175.926 176.870 0.156 0.000 1.017 105 L CA -1.297 53.654 54.840 0.186 0.000 0.891 105 L CB 1.778 43.966 42.059 0.214 0.000 1.482 105 L HN 0.974 nan 8.230 nan 0.000 0.410 106 V N -1.129 118.876 119.914 0.151 0.000 2.815 106 V HA 0.711 4.831 4.120 -0.001 0.000 0.314 106 V C -0.636 175.552 176.094 0.156 0.000 1.064 106 V CA -0.669 61.721 62.300 0.151 0.000 0.952 106 V CB 1.709 33.564 31.823 0.054 0.000 1.020 106 V HN 0.876 nan 8.190 nan 0.000 0.439 107 K N 3.903 124.407 120.400 0.173 0.000 2.345 107 K HA 0.865 5.184 4.320 -0.001 0.000 0.255 107 K C -0.881 175.809 176.600 0.149 0.000 0.934 107 K CA -0.595 55.763 56.287 0.118 0.000 0.801 107 K CB 2.111 34.646 32.500 0.059 0.000 1.137 107 K HN 0.880 nan 8.250 nan 0.000 0.424 108 L N -1.402 119.872 121.223 0.085 0.000 2.598 108 L HA 0.630 4.970 4.340 -0.001 0.000 0.246 108 L C -1.262 175.534 176.870 -0.123 0.000 1.124 108 L CA -1.202 53.707 54.840 0.116 0.000 1.019 108 L CB 1.361 43.572 42.059 0.252 0.000 1.583 108 L HN 0.485 nan 8.230 nan 0.000 0.386 109 H N -0.537 118.564 119.070 0.052 0.000 2.768 109 H HA 0.548 5.103 4.556 -0.001 0.000 0.371 109 H C -1.399 173.744 175.328 -0.309 0.000 1.151 109 H CA -0.547 55.467 56.048 -0.057 0.000 1.165 109 H CB 1.581 31.304 29.762 -0.065 0.000 1.722 109 H HN 0.767 nan 8.280 nan 0.000 0.543 110 D N 1.779 121.965 120.400 -0.357 0.000 2.423 110 D HA 0.114 4.754 4.640 -0.001 0.000 0.255 110 D C -1.806 174.125 176.300 -0.615 0.000 1.174 110 D CA -2.291 51.083 54.000 -1.044 0.000 1.008 110 D CB 0.376 40.670 40.800 -0.843 0.000 1.101 110 D HN 0.186 nan 8.370 nan 0.000 0.516 111 P HA 0.055 nan 4.420 nan 0.000 0.222 111 P C 1.237 178.406 177.300 -0.217 0.000 1.147 111 P CA 1.545 64.442 63.100 -0.339 0.000 0.790 111 P CB 0.044 31.572 31.700 -0.287 0.000 0.780 112 G N -1.565 107.110 108.800 -0.208 0.000 2.985 112 G HA2 0.246 4.205 3.960 -0.001 0.000 0.209 112 G HA3 0.246 4.205 3.960 -0.001 0.000 0.209 112 G C 1.102 175.956 174.900 -0.076 0.000 1.165 112 G CA 0.398 45.425 45.100 -0.121 0.000 0.776 112 G HN 0.377 nan 8.290 nan 0.000 0.541 113 G N -0.073 108.682 108.800 -0.074 0.000 2.141 113 G HA2 -0.268 3.692 3.960 -0.001 0.000 0.242 113 G HA3 -0.268 3.692 3.960 -0.001 0.000 0.242 113 G C 0.114 175.087 174.900 0.121 0.000 0.982 113 G CA -0.161 44.940 45.100 0.001 0.000 0.662 113 G HN 0.433 nan 8.290 nan 0.000 0.527 114 N N 1.895 120.636 118.700 0.068 0.000 2.420 114 N HA 0.362 5.102 4.740 -0.001 0.000 0.262 114 N C -2.728 172.836 175.510 0.090 0.000 1.144 114 N CA -0.985 52.118 53.050 0.089 0.000 0.952 114 N CB 1.130 39.664 38.487 0.078 0.000 1.081 114 N HN 0.104 nan 8.380 nan 0.000 0.480 115 P HA 0.030 nan 4.420 nan 0.000 0.261 115 P C -0.555 176.765 177.300 0.033 0.000 1.183 115 P CA 0.555 63.571 63.100 -0.141 0.000 0.761 115 P CB 0.454 32.145 31.700 -0.014 0.000 0.785 116 T N 3.601 118.166 114.554 0.017 0.000 2.848 116 T HA 0.361 4.711 4.350 -0.001 0.000 0.285 116 T C -0.498 174.330 174.700 0.214 0.000 0.995 116 T CA -0.651 61.586 62.100 0.229 0.000 0.970 116 T CB 1.244 70.326 68.868 0.358 0.000 0.976 116 T HN 0.288 nan 8.240 nan 0.000 0.441 117 E N 2.232 122.589 120.200 0.263 0.000 2.238 117 E HA 0.622 4.971 4.350 -0.001 0.000 0.267 117 E C -0.854 175.950 176.600 0.339 0.000 0.887 117 E CA -0.798 55.748 56.400 0.243 0.000 0.769 117 E CB 2.345 32.170 29.700 0.208 0.000 1.187 117 E HN 0.473 nan 8.360 nan 0.000 0.416 118 I N 3.452 124.200 120.570 0.298 0.000 2.447 118 I HA 0.427 4.596 4.170 -0.001 0.000 0.287 118 I C -0.765 175.534 176.117 0.304 0.000 1.023 118 I CA -0.816 60.650 61.300 0.276 0.000 1.083 118 I CB 0.652 38.725 38.000 0.121 0.000 1.245 118 I HN 0.456 nan 8.210 nan 0.000 0.434 119 F N 5.897 125.943 119.950 0.160 0.000 2.650 119 F HA 0.844 5.371 4.527 -0.001 0.000 0.320 119 F C -1.383 174.537 175.800 0.199 0.000 1.091 119 F CA -1.132 56.960 58.000 0.153 0.000 0.962 119 F CB 1.458 40.563 39.000 0.174 0.000 1.363 119 F HN 0.411 nan 8.300 nan 0.000 0.482 120 Y N -0.896 119.452 120.300 0.080 0.000 2.588 120 Y HA 0.712 5.261 4.550 -0.001 0.000 0.343 120 Y C 0.027 176.007 175.900 0.134 0.000 1.065 120 Y CA -1.833 56.238 58.100 -0.048 0.000 1.038 120 Y CB 1.684 40.111 38.460 -0.055 0.000 1.297 120 Y HN 1.535 nan 8.280 nan 0.000 0.467 121 G N 2.648 111.494 108.800 0.076 0.000 2.385 121 G HA2 -0.170 3.789 3.960 -0.001 0.000 0.294 121 G HA3 -0.170 3.789 3.960 -0.001 0.000 0.294 121 G C -2.637 172.182 174.900 -0.136 0.000 1.070 121 G CA -0.440 44.628 45.100 -0.053 0.000 1.172 121 G HN 0.684 nan 8.290 nan 0.000 0.516 122 P HA 0.121 nan 4.420 nan 0.000 0.272 122 P C 0.102 177.140 177.300 -0.436 0.000 1.230 122 P CA -0.103 62.733 63.100 -0.440 0.000 0.788 122 P CB 0.793 31.808 31.700 -1.143 0.000 0.949 123 Q N 1.190 120.775 119.800 -0.359 0.000 2.293 123 Q HA 0.274 4.614 4.340 -0.001 0.000 0.263 123 Q C -1.083 174.789 176.000 -0.213 0.000 1.002 123 Q CA -0.363 55.295 55.803 -0.242 0.000 0.910 123 Q CB 0.344 28.955 28.738 -0.212 0.000 1.185 123 Q HN 0.204 nan 8.270 nan 0.000 0.401 124 V N 4.642 124.465 119.914 -0.151 0.000 2.370 124 V HA 0.160 4.279 4.120 -0.001 0.000 0.283 124 V C -0.710 175.403 176.094 0.032 0.000 1.023 124 V CA -0.738 61.531 62.300 -0.052 0.000 0.857 124 V CB 1.620 33.413 31.823 -0.051 0.000 0.985 124 V HN 0.764 nan 8.190 nan 0.000 0.443 125 D N 3.474 123.932 120.400 0.097 0.000 2.639 125 D HA 0.197 4.836 4.640 -0.001 0.000 0.233 125 D C 1.325 177.684 176.300 0.099 0.000 1.161 125 D CA -0.000 54.058 54.000 0.098 0.000 1.003 125 D CB 1.158 42.035 40.800 0.128 0.000 1.034 125 D HN 0.528 nan 8.370 nan 0.000 0.514 126 T N -0.747 113.854 114.554 0.078 0.000 2.821 126 T HA -0.164 4.186 4.350 -0.001 0.000 0.267 126 T C 2.105 176.847 174.700 0.069 0.000 1.046 126 T CA 1.374 63.522 62.100 0.079 0.000 1.139 126 T CB 0.029 68.934 68.868 0.063 0.000 0.871 126 T HN 0.384 nan 8.240 nan 0.000 0.454 127 S N 0.637 116.369 115.700 0.054 0.000 2.442 127 S HA 0.038 4.507 4.470 -0.001 0.000 0.236 127 S C 1.185 175.811 174.600 0.043 0.000 1.007 127 S CA 0.416 58.642 58.200 0.042 0.000 0.965 127 S CB -0.135 63.084 63.200 0.032 0.000 0.773 127 S HN 0.244 nan 8.310 nan 0.000 0.504 128 S N 3.478 119.213 115.700 0.058 0.000 2.622 128 S HA 0.491 4.961 4.470 -0.001 0.000 0.283 128 S C -2.768 171.883 174.600 0.085 0.000 1.197 128 S CA -1.790 56.443 58.200 0.054 0.000 1.146 128 S CB 0.663 63.892 63.200 0.048 0.000 1.007 128 S HN 0.267 nan 8.310 nan 0.000 0.478 129 P HA 0.102 nan 4.420 nan 0.000 0.269 129 P C -0.077 177.332 177.300 0.183 0.000 1.215 129 P CA -0.421 62.760 63.100 0.135 0.000 0.780 129 P CB 0.225 31.988 31.700 0.104 0.000 0.898 130 F N 2.886 122.901 119.950 0.109 0.000 2.612 130 F HA 0.010 4.536 4.527 -0.001 0.000 0.389 130 F C 0.205 176.112 175.800 0.179 0.000 1.055 130 F CA 0.561 58.640 58.000 0.132 0.000 1.232 130 F CB -0.146 38.933 39.000 0.131 0.000 1.044 130 F HN 0.356 nan 8.300 nan 0.000 0.560 131 H N 7.788 126.442 119.070 -0.693 0.000 2.860 131 H HA 0.443 4.999 4.556 -0.001 0.000 0.312 131 H C -2.635 172.210 175.328 -0.806 0.000 0.995 131 H CA -2.678 53.004 56.048 -0.610 0.000 1.311 131 H CB 0.924 30.529 29.762 -0.262 0.000 1.478 131 H HN 0.358 nan 8.280 nan 0.000 0.508 132 P HA 0.065 nan 4.420 nan 0.000 0.269 132 P C 1.014 178.055 177.300 -0.433 0.000 1.209 132 P CA 0.211 62.918 63.100 -0.656 0.000 0.776 132 P CB 1.003 32.517 31.700 -0.310 0.000 0.876 133 G N 2.177 110.885 108.800 -0.153 0.000 2.534 133 G HA2 -0.080 3.880 3.960 -0.001 0.000 0.217 133 G HA3 -0.080 3.880 3.960 -0.001 0.000 0.217 133 G C 0.512 175.361 174.900 -0.085 0.000 1.128 133 G CA 0.330 45.381 45.100 -0.081 0.000 0.784 133 G HN 0.641 nan 8.290 nan 0.000 0.542 134 R N -1.505 118.927 120.500 -0.113 0.000 2.799 134 R HA 0.623 4.962 4.340 -0.001 0.000 0.270 134 R C -3.432 172.709 176.300 -0.266 0.000 1.010 134 R CA -2.412 53.607 56.100 -0.135 0.000 0.916 134 R CB -0.280 29.996 30.300 -0.040 0.000 1.228 134 R HN -0.255 nan 8.270 nan 0.000 0.469 135 P HA 0.126 nan 4.420 nan 0.000 0.267 135 P C -0.861 176.114 177.300 -0.543 0.000 1.205 135 P CA 0.265 63.143 63.100 -0.371 0.000 0.765 135 P CB 0.502 32.022 31.700 -0.300 0.000 0.828 136 M N 2.413 121.758 119.600 -0.425 0.000 2.465 136 M HA 0.336 4.816 4.480 -0.001 0.000 0.316 136 M C 0.471 176.548 176.300 -0.373 0.000 1.121 136 M CA -0.577 54.495 55.300 -0.381 0.000 0.934 136 M CB 1.670 34.140 32.600 -0.218 0.000 1.692 136 M HN 0.234 nan 8.290 nan 0.000 0.444 137 F N 0.382 120.138 119.950 -0.322 0.000 2.206 137 F HA 0.075 4.602 4.527 -0.001 0.000 0.298 137 F C 1.616 177.092 175.800 -0.539 0.000 1.090 137 F CA 1.402 59.217 58.000 -0.309 0.000 1.323 137 F CB -0.004 38.864 39.000 -0.219 0.000 1.028 137 F HN 0.685 nan 8.300 nan 0.000 0.492 138 G N -1.468 107.105 108.800 -0.379 0.000 3.366 138 G HA2 0.493 4.453 3.960 -0.001 0.000 0.179 138 G HA3 0.493 4.453 3.960 -0.001 0.000 0.179 138 G C -1.065 173.746 174.900 -0.148 0.000 1.143 138 G CA -0.387 44.391 45.100 -0.537 0.000 0.810 138 G HN -0.029 nan 8.290 nan 0.000 0.697 139 K N -1.719 118.654 120.400 -0.045 0.000 2.305 139 K HA 0.629 4.949 4.320 -0.001 0.000 0.268 139 K C -1.525 174.985 176.600 -0.149 0.000 1.034 139 K CA -0.789 55.473 56.287 -0.043 0.000 0.879 139 K CB 1.423 33.946 32.500 0.038 0.000 1.506 139 K HN 0.182 nan 8.250 nan 0.000 0.425 140 F N 0.759 120.683 119.950 -0.043 0.000 2.399 140 F HA 0.339 4.865 4.527 -0.001 0.000 0.328 140 F C -0.022 175.719 175.800 -0.099 0.000 1.084 140 F CA -0.664 57.277 58.000 -0.099 0.000 1.053 140 F CB 1.542 40.389 39.000 -0.255 0.000 1.209 140 F HN -0.039 nan 8.300 nan 0.000 0.502 141 V N 1.933 121.910 119.914 0.104 0.000 2.389 141 V HA 0.240 4.360 4.120 -0.001 0.000 0.264 141 V C 0.420 176.483 176.094 -0.051 0.000 1.049 141 V CA 0.478 62.787 62.300 0.015 0.000 0.932 141 V CB 0.346 32.165 31.823 -0.008 0.000 1.011 141 V HN 1.056 nan 8.190 nan 0.000 0.475 142 T N 0.460 114.961 114.554 -0.088 0.000 3.100 142 T HA 0.131 4.481 4.350 -0.001 0.000 0.255 142 T C 0.546 175.151 174.700 -0.158 0.000 0.893 142 T CA -0.200 61.792 62.100 -0.181 0.000 0.882 142 T CB -0.036 68.653 68.868 -0.299 0.000 1.266 142 T HN 0.434 nan 8.240 nan 0.000 0.528 143 E N 2.341 122.488 120.200 -0.088 0.000 2.383 143 E HA 0.422 4.771 4.350 -0.001 0.000 0.257 143 E C 1.406 178.001 176.600 -0.007 0.000 1.079 143 E CA 1.203 57.583 56.400 -0.032 0.000 0.934 143 E CB -0.504 29.200 29.700 0.007 0.000 0.978 143 E HN 0.673 nan 8.360 nan 0.000 0.462 144 G N 4.248 113.057 108.800 0.015 0.000 2.189 144 G HA2 -0.359 3.600 3.960 -0.001 0.000 0.267 144 G HA3 -0.359 3.600 3.960 -0.001 0.000 0.267 144 G C 0.736 175.646 174.900 0.015 0.000 0.975 144 G CA 0.665 45.786 45.100 0.035 0.000 0.644 144 G HN 0.588 nan 8.290 nan 0.000 0.537 145 Q N -0.541 119.243 119.800 -0.025 0.000 2.164 145 Q HA 0.429 4.768 4.340 -0.001 0.000 0.226 145 Q C 1.371 177.334 176.000 -0.062 0.000 0.813 145 Q CA 0.327 56.113 55.803 -0.029 0.000 0.978 145 Q CB 1.404 30.118 28.738 -0.040 0.000 1.149 145 Q HN 1.580 nan 8.270 nan 0.000 0.489 146 G N 1.695 110.424 108.800 -0.118 0.000 2.804 146 G HA2 -0.314 3.646 3.960 -0.001 0.000 0.230 146 G HA3 -0.314 3.646 3.960 -0.001 0.000 0.230 146 G C 0.400 175.136 174.900 -0.274 0.000 1.386 146 G CA 0.022 45.005 45.100 -0.196 0.000 0.875 146 G HN 0.385 nan 8.290 nan 0.000 0.557 147 L N -1.346 119.688 121.223 -0.316 0.000 2.376 147 L HA 0.542 4.882 4.340 -0.001 0.000 0.219 147 L C 1.292 177.963 176.870 -0.332 0.000 1.133 147 L CA 1.852 56.477 54.840 -0.358 0.000 0.816 147 L CB -0.381 41.468 42.059 -0.350 0.000 0.933 147 L HN 2.337 nan 8.230 nan 0.000 0.449 148 G N -0.577 108.065 108.800 -0.263 0.000 2.403 148 G HA2 0.134 4.093 3.960 -0.001 0.000 0.223 148 G HA3 0.134 4.093 3.960 -0.001 0.000 0.223 148 G C -1.443 173.351 174.900 -0.177 0.000 1.287 148 G CA -0.186 44.752 45.100 -0.270 0.000 0.982 148 G HN 0.666 nan 8.290 nan 0.000 0.471 149 H N -0.843 118.106 119.070 -0.202 0.000 2.865 149 H HA 0.802 5.358 4.556 -0.001 0.000 0.372 149 H C -0.835 174.391 175.328 -0.171 0.000 1.173 149 H CA -0.587 55.359 56.048 -0.169 0.000 1.147 149 H CB 2.403 32.020 29.762 -0.242 0.000 1.805 149 H HN 1.130 nan 8.280 nan 0.000 0.553 150 I N -0.266 120.352 120.570 0.080 0.000 2.686 150 I HA 0.527 4.696 4.170 -0.001 0.000 0.295 150 I C -1.274 174.818 176.117 -0.042 0.000 1.114 150 I CA -1.217 60.046 61.300 -0.062 0.000 1.038 150 I CB 2.548 40.496 38.000 -0.086 0.000 1.238 150 I HN 0.456 nan 8.210 nan 0.000 0.420 151 I N 6.296 126.760 120.570 -0.177 0.000 2.339 151 I HA 0.488 4.657 4.170 -0.001 0.000 0.290 151 I C -0.096 176.014 176.117 -0.011 0.000 0.994 151 I CA -0.707 60.554 61.300 -0.065 0.000 1.191 151 I CB 1.676 39.662 38.000 -0.024 0.000 1.343 151 I HN 0.610 nan 8.210 nan 0.000 0.458 152 I N 3.463 124.065 120.570 0.054 0.000 3.067 152 I HA 0.591 4.760 4.170 -0.001 0.000 0.312 152 I C -0.232 175.925 176.117 0.066 0.000 1.073 152 I CA -1.198 60.124 61.300 0.037 0.000 1.016 152 I CB 1.841 39.869 38.000 0.046 0.000 1.227 152 I HN 0.525 nan 8.210 nan 0.000 0.456 153 R N 2.161 122.675 120.500 0.025 0.000 2.298 153 R HA 0.315 4.654 4.340 -0.001 0.000 0.310 153 R C -1.167 175.131 176.300 -0.003 0.000 1.068 153 R CA -0.145 55.968 56.100 0.022 0.000 0.957 153 R CB 0.685 30.986 30.300 0.002 0.000 1.003 153 R HN 0.648 nan 8.270 nan 0.000 0.454 154 E N 4.154 124.353 120.200 -0.001 0.000 2.283 154 E HA 0.021 4.370 4.350 -0.001 0.000 0.258 154 E C -0.353 176.231 176.600 -0.027 0.000 0.893 154 E CA -0.465 55.896 56.400 -0.066 0.000 0.798 154 E CB 1.779 31.364 29.700 -0.192 0.000 1.242 154 E HN 0.811 nan 8.360 nan 0.000 0.414 155 D N 0.996 121.373 120.400 -0.040 0.000 2.178 155 D HA -0.152 4.487 4.640 -0.001 0.000 0.202 155 D C -0.023 176.265 176.300 -0.020 0.000 0.974 155 D CA 0.807 54.793 54.000 -0.023 0.000 0.841 155 D CB 0.520 41.302 40.800 -0.030 0.000 0.953 155 D HN 0.182 nan 8.370 nan 0.000 0.478 156 D N 0.153 120.529 120.400 -0.041 0.000 2.440 156 D HA 0.165 4.804 4.640 -0.001 0.000 0.252 156 D C 1.137 177.419 176.300 -0.029 0.000 1.180 156 D CA -0.588 53.395 54.000 -0.028 0.000 0.894 156 D CB 2.094 42.871 40.800 -0.038 0.000 1.111 156 D HN -0.234 nan 8.370 nan 0.000 0.544 157 V N 3.543 123.477 119.914 0.035 0.000 2.358 157 V HA -0.167 3.952 4.120 -0.001 0.000 0.246 157 V C 2.351 178.528 176.094 0.139 0.000 1.047 157 V CA 1.549 63.926 62.300 0.129 0.000 1.035 157 V CB -0.307 31.642 31.823 0.210 0.000 0.658 157 V HN 0.597 nan 8.190 nan 0.000 0.452 158 E N 0.070 120.321 120.200 0.085 0.000 2.058 158 E HA -0.288 4.062 4.350 -0.001 0.000 0.194 158 E C 2.283 178.915 176.600 0.053 0.000 0.997 158 E CA 1.685 58.128 56.400 0.073 0.000 0.801 158 E CB -0.062 29.662 29.700 0.040 0.000 0.746 158 E HN 0.684 nan 8.360 nan 0.000 0.450 159 E N -0.416 119.791 120.200 0.011 0.000 2.051 159 E HA -0.211 4.139 4.350 -0.001 0.000 0.192 159 E C 1.928 178.514 176.600 -0.023 0.000 0.991 159 E CA 0.984 57.376 56.400 -0.014 0.000 0.799 159 E CB -0.108 29.561 29.700 -0.052 0.000 0.748 159 E HN 0.336 nan 8.360 nan 0.000 0.449 160 A N 0.147 122.913 122.820 -0.090 0.000 1.902 160 A HA -0.181 4.139 4.320 -0.001 0.000 0.217 160 A C 2.338 179.980 177.584 0.096 0.000 1.181 160 A CA 2.011 53.936 52.037 -0.187 0.000 0.623 160 A CB -0.853 17.729 19.000 -0.697 0.000 0.818 160 A HN 0.276 nan 8.150 nan 0.000 0.443 161 T N -0.266 114.420 114.554 0.220 0.000 2.746 161 T HA -0.129 4.220 4.350 -0.001 0.000 0.267 161 T C 2.042 176.852 174.700 0.184 0.000 1.039 161 T CA 1.443 63.747 62.100 0.341 0.000 1.142 161 T CB -0.237 68.801 68.868 0.284 0.000 0.866 161 T HN 0.508 nan 8.240 nan 0.000 0.444 162 R N 0.023 120.589 120.500 0.110 0.000 2.081 162 R HA -0.023 4.317 4.340 -0.001 0.000 0.235 162 R C 2.252 178.567 176.300 0.025 0.000 1.131 162 R CA 1.397 57.530 56.100 0.054 0.000 0.960 162 R CB -0.578 29.746 30.300 0.040 0.000 0.856 162 R HN 0.396 nan 8.270 nan 0.000 0.436 163 F N 0.432 120.298 119.950 -0.140 0.000 2.102 163 F HA -0.225 4.302 4.527 -0.001 0.000 0.298 163 F C 1.700 177.305 175.800 -0.325 0.000 1.105 163 F CA 1.422 59.259 58.000 -0.273 0.000 1.239 163 F CB -0.265 38.482 39.000 -0.422 0.000 0.991 163 F HN -0.080 nan 8.300 nan 0.000 0.474 164 Y N 0.411 120.676 120.300 -0.059 0.000 2.373 164 Y HA -0.009 4.541 4.550 -0.001 0.000 0.293 164 Y C 2.548 178.290 175.900 -0.263 0.000 1.129 164 Y CA 1.136 59.100 58.100 -0.226 0.000 1.226 164 Y CB -0.623 37.826 38.460 -0.019 0.000 1.000 164 Y HN -0.033 nan 8.280 nan 0.000 0.549 165 R N -0.597 119.885 120.500 -0.029 0.000 2.096 165 R HA -0.170 4.170 4.340 -0.001 0.000 0.235 165 R C 2.085 178.293 176.300 -0.154 0.000 1.127 165 R CA 1.347 57.399 56.100 -0.080 0.000 0.968 165 R CB -0.674 29.604 30.300 -0.036 0.000 0.861 165 R HN 0.279 nan 8.270 nan 0.000 0.440 166 L N 0.748 121.841 121.223 -0.216 0.000 2.046 166 L HA -0.141 4.199 4.340 -0.001 0.000 0.208 166 L C 1.836 178.517 176.870 -0.316 0.000 1.077 166 L CA 1.502 56.191 54.840 -0.251 0.000 0.747 166 L CB -0.301 41.594 42.059 -0.272 0.000 0.896 166 L HN 0.059 nan 8.230 nan 0.000 0.432 167 L N -0.124 120.826 121.223 -0.455 0.000 2.265 167 L HA 0.062 4.401 4.340 -0.001 0.000 0.215 167 L C 1.864 178.560 176.870 -0.291 0.000 1.117 167 L CA 1.552 56.132 54.840 -0.433 0.000 0.782 167 L CB -0.952 40.747 42.059 -0.600 0.000 0.914 167 L HN 0.537 nan 8.230 nan 0.000 0.441 168 G N -2.442 106.216 108.800 -0.236 0.000 2.205 168 G HA2 -0.183 3.777 3.960 -0.001 0.000 0.180 168 G HA3 -0.183 3.777 3.960 -0.001 0.000 0.180 168 G C 0.175 174.981 174.900 -0.157 0.000 1.004 168 G CA -0.177 44.823 45.100 -0.167 0.000 0.670 168 G HN 0.171 nan 8.290 nan 0.000 0.496 169 L N 1.092 122.199 121.223 -0.194 0.000 2.452 169 L HA 0.613 4.953 4.340 -0.001 0.000 0.267 169 L C 0.664 177.412 176.870 -0.204 0.000 1.188 169 L CA 0.278 54.998 54.840 -0.199 0.000 0.821 169 L CB 0.584 42.509 42.059 -0.222 0.000 1.102 169 L HN 0.221 nan 8.230 nan 0.000 0.470 170 E N 0.090 120.076 120.200 -0.356 0.000 2.266 170 E HA 0.791 5.141 4.350 -0.001 0.000 0.268 170 E C -0.328 175.961 176.600 -0.519 0.000 0.879 170 E CA -0.582 55.592 56.400 -0.376 0.000 0.762 170 E CB 2.234 31.743 29.700 -0.318 0.000 1.199 170 E HN 0.726 nan 8.360 nan 0.000 0.422 171 G N 0.370 109.039 108.800 -0.217 0.000 2.327 171 G HA2 0.566 4.525 3.960 -0.001 0.000 0.291 171 G HA3 0.566 4.525 3.960 -0.001 0.000 0.291 171 G C -1.701 173.188 174.900 -0.018 0.000 1.290 171 G CA -0.066 44.976 45.100 -0.097 0.000 0.857 171 G HN 0.743 nan 8.290 nan 0.000 0.520 172 A N -1.955 120.877 122.820 0.019 0.000 2.483 172 A HA 0.817 5.137 4.320 -0.001 0.000 0.306 172 A C -0.764 176.856 177.584 0.059 0.000 1.137 172 A CA 0.083 52.136 52.037 0.026 0.000 0.626 172 A CB 0.385 19.401 19.000 0.026 0.000 1.352 172 A HN 1.953 nan 8.150 nan 0.000 0.508 173 V N 1.167 121.111 119.914 0.049 0.000 2.599 173 V HA 0.137 4.257 4.120 -0.001 0.000 0.300 173 V C 0.888 177.078 176.094 0.160 0.000 1.034 173 V CA 1.174 63.530 62.300 0.094 0.000 1.115 173 V CB 0.678 32.511 31.823 0.018 0.000 0.934 173 V HN 0.939 nan 8.190 nan 0.000 0.485 174 E N 2.549 122.939 120.200 0.316 0.000 2.541 174 E HA 0.213 4.562 4.350 -0.001 0.000 0.219 174 E C -0.917 175.886 176.600 0.338 0.000 0.922 174 E CA 0.077 56.642 56.400 0.275 0.000 1.095 174 E CB 0.882 30.683 29.700 0.169 0.000 1.112 174 E HN 0.727 nan 8.360 nan 0.000 0.516 175 Y N 0.484 120.942 120.300 0.263 0.000 2.442 175 Y HA 0.370 4.920 4.550 -0.001 0.000 0.344 175 Y C -0.726 175.275 175.900 0.168 0.000 0.976 175 Y CA -0.909 57.370 58.100 0.299 0.000 1.040 175 Y CB 1.832 40.538 38.460 0.410 0.000 1.228 175 Y HN -0.350 nan 8.280 nan 0.000 0.451 176 K N 5.213 125.777 120.400 0.274 0.000 2.535 176 K HA 0.469 4.788 4.320 -0.001 0.000 0.253 176 K C -1.645 175.087 176.600 0.220 0.000 0.953 176 K CA -0.514 55.835 56.287 0.104 0.000 0.863 176 K CB 1.269 33.802 32.500 0.054 0.000 1.111 176 K HN 0.471 nan 8.250 nan 0.000 0.431 177 F N 0.048 120.104 119.950 0.176 0.000 2.588 177 F HA 0.811 5.337 4.527 -0.001 0.000 0.314 177 F C -0.137 175.724 175.800 0.103 0.000 1.069 177 F CA -1.455 56.636 58.000 0.150 0.000 0.931 177 F CB 0.875 39.986 39.000 0.184 0.000 1.260 177 F HN 0.405 nan 8.300 nan 0.000 0.465 185 G N 1.676 110.200 108.800 -0.460 0.000 2.335 185 G HA2 0.593 4.553 3.960 -0.001 0.000 0.314 185 G HA3 0.593 4.553 3.960 -0.001 0.000 0.314 185 G C -0.031 174.536 174.900 -0.555 0.000 1.129 185 G CA 0.221 44.982 45.100 -0.564 0.000 0.912 185 G HN 1.313 nan 8.290 nan 0.000 0.443 186 T N 0.822 115.241 114.554 -0.225 0.000 3.466 186 T HA 0.478 4.827 4.350 -0.001 0.000 0.297 186 T C -2.713 171.978 174.700 -0.014 0.000 1.640 186 T CA -1.800 60.243 62.100 -0.096 0.000 1.631 186 T CB 1.270 70.094 68.868 -0.073 0.000 0.928 186 T HN 0.259 nan 8.240 nan 0.000 0.688 187 P HA 0.308 nan 4.420 nan 0.000 0.268 187 P C -0.253 176.973 177.300 -0.124 0.000 1.205 187 P CA -0.404 62.650 63.100 -0.077 0.000 0.771 187 P CB 0.799 32.471 31.700 -0.047 0.000 0.858 188 V N 4.228 123.860 119.914 -0.470 0.000 2.472 188 V HA 0.413 4.533 4.120 -0.001 0.000 0.290 188 V C -0.157 175.447 176.094 -0.816 0.000 1.037 188 V CA -0.145 61.868 62.300 -0.477 0.000 0.908 188 V CB 0.402 31.872 31.823 -0.589 0.000 0.985 188 V HN 0.371 nan 8.190 nan 0.000 0.454 189 F N 4.264 124.011 119.950 -0.339 0.000 2.529 189 F HA 0.735 5.262 4.527 -0.001 0.000 0.320 189 F C 0.096 175.789 175.800 -0.178 0.000 1.118 189 F CA -0.534 57.282 58.000 -0.306 0.000 0.915 189 F CB 1.940 40.757 39.000 -0.306 0.000 1.161 189 F HN 0.222 nan 8.300 nan 0.000 0.445 190 M N 4.182 123.797 119.600 0.024 0.000 2.457 190 M HA 0.426 4.906 4.480 -0.001 0.000 0.300 190 M C -1.069 175.266 176.300 0.058 0.000 1.141 190 M CA -0.709 54.561 55.300 -0.049 0.000 0.901 190 M CB 2.722 35.256 32.600 -0.110 0.000 1.687 190 M HN 0.655 nan 8.290 nan 0.000 0.449 191 H N 0.021 119.113 119.070 0.036 0.000 2.865 191 H HA 0.639 5.195 4.556 -0.001 0.000 0.372 191 H C -0.460 174.877 175.328 0.014 0.000 1.173 191 H CA -1.029 55.044 56.048 0.041 0.000 1.147 191 H CB 1.823 31.583 29.762 -0.003 0.000 1.805 191 H HN 1.023 nan 8.280 nan 0.000 0.553 192 C N 0.620 120.020 119.300 0.167 0.000 3.722 192 C HA 0.395 4.854 4.460 -0.001 0.000 0.279 192 C C -0.271 174.787 174.990 0.113 0.000 1.819 192 C CA -0.042 59.032 59.018 0.094 0.000 1.744 192 C CB -1.733 26.032 27.740 0.042 0.000 3.247 192 C HN 0.943 nan 8.230 nan 0.000 0.549 193 N N -0.877 117.904 118.700 0.135 0.000 3.496 193 N HA 0.234 4.974 4.740 -0.001 0.000 0.331 193 N C -0.426 175.111 175.510 0.046 0.000 1.532 193 N CA -0.246 52.852 53.050 0.080 0.000 0.863 193 N CB -0.257 38.271 38.487 0.068 0.000 1.927 193 N HN -0.182 nan 8.380 nan 0.000 0.529 194 D N -0.799 119.613 120.400 0.020 0.000 2.350 194 D HA -0.062 4.578 4.640 -0.001 0.000 0.216 194 D C 0.032 176.331 176.300 -0.002 0.000 0.968 194 D CA 0.637 54.632 54.000 -0.008 0.000 0.894 194 D CB -0.036 40.759 40.800 -0.008 0.000 0.909 194 D HN 0.316 nan 8.370 nan 0.000 0.520 195 R N 1.026 121.541 120.500 0.025 0.000 2.401 195 R HA -0.044 4.295 4.340 -0.001 0.000 0.299 195 R C 1.699 178.045 176.300 0.076 0.000 1.064 195 R CA -0.210 55.917 56.100 0.045 0.000 1.000 195 R CB 0.398 30.725 30.300 0.044 0.000 0.973 195 R HN 0.099 nan 8.270 nan 0.000 0.438 196 H N 3.864 122.942 119.070 0.013 0.000 2.292 196 H HA -0.216 4.340 4.556 -0.001 0.000 0.292 196 H C -0.381 175.068 175.328 0.203 0.000 1.100 196 H CA 2.563 58.644 56.048 0.055 0.000 1.238 196 H CB 0.157 29.975 29.762 0.094 0.000 1.355 196 H HN 0.809 nan 8.280 nan 0.000 0.484 197 H N -3.929 115.282 119.070 0.235 0.000 3.012 197 H HA 0.476 5.032 4.556 -0.001 0.000 0.367 197 H C 0.072 175.515 175.328 0.192 0.000 1.211 197 H CA -0.320 55.847 56.048 0.199 0.000 1.139 197 H CB 1.411 31.328 29.762 0.258 0.000 1.838 197 H HN -0.103 nan 8.280 nan 0.000 0.550 198 S N 0.589 116.428 115.700 0.233 0.000 2.506 198 S HA 0.167 4.637 4.470 -0.001 0.000 0.219 198 S C -0.454 174.311 174.600 0.275 0.000 1.031 198 S CA 0.012 58.352 58.200 0.233 0.000 0.911 198 S CB 0.243 63.652 63.200 0.350 0.000 0.812 198 S HN 0.512 nan 8.310 nan 0.000 0.497 199 L N 0.711 122.102 121.223 0.280 0.000 2.513 199 L HA 0.814 5.153 4.340 -0.001 0.000 0.261 199 L C -1.622 175.270 176.870 0.035 0.000 0.945 199 L CA -0.319 54.636 54.840 0.192 0.000 0.848 199 L CB 1.537 43.691 42.059 0.158 0.000 1.334 199 L HN -0.021 nan 8.230 nan 0.000 0.407 200 A N 3.269 126.031 122.820 -0.097 0.000 2.556 200 A HA 0.982 5.301 4.320 -0.001 0.000 0.294 200 A C -1.533 175.865 177.584 -0.310 0.000 1.091 200 A CA -0.278 51.423 52.037 -0.560 0.000 0.704 200 A CB 1.365 19.805 19.000 -0.934 0.000 1.300 200 A HN 1.130 nan 8.150 nan 0.000 0.406 201 F N -2.688 117.076 119.950 -0.310 0.000 2.858 201 F HA 0.695 5.221 4.527 -0.001 0.000 0.319 201 F C 0.600 176.316 175.800 -0.140 0.000 1.166 201 F CA -0.416 57.489 58.000 -0.158 0.000 0.899 201 F CB 0.973 39.932 39.000 -0.069 0.000 1.332 201 F HN 1.892 nan 8.300 nan 0.000 0.461 202 G N 0.240 109.170 108.800 0.217 0.000 2.255 202 G HA2 0.021 3.981 3.960 -0.001 0.000 0.239 202 G HA3 0.021 3.981 3.960 -0.001 0.000 0.239 202 G C -0.032 174.902 174.900 0.057 0.000 1.083 202 G CA 0.169 45.342 45.100 0.121 0.000 0.826 202 G HN 2.006 nan 8.290 nan 0.000 0.493 203 V N -2.392 117.569 119.914 0.077 0.000 3.647 203 V HA 0.695 4.815 4.120 -0.001 0.000 0.279 203 V C 1.422 177.584 176.094 0.113 0.000 1.314 203 V CA 1.082 63.445 62.300 0.105 0.000 1.125 203 V CB -0.091 31.794 31.823 0.104 0.000 0.907 203 V HN 2.389 nan 8.190 nan 0.000 0.434 204 G N 0.880 109.732 108.800 0.086 0.000 2.409 204 G HA2 -0.008 3.951 3.960 -0.001 0.000 0.421 204 G HA3 -0.008 3.951 3.960 -0.001 0.000 0.421 204 G C -2.872 172.066 174.900 0.063 0.000 1.259 204 G CA -0.448 44.696 45.100 0.074 0.000 1.011 204 G HN 0.461 nan 8.290 nan 0.000 0.497 205 P HA 0.426 nan 4.420 nan 0.000 0.265 205 P C -0.468 176.861 177.300 0.049 0.000 1.193 205 P CA 0.440 63.565 63.100 0.043 0.000 0.765 205 P CB 0.523 32.244 31.700 0.036 0.000 0.823 206 M N 2.251 121.876 119.600 0.041 0.000 2.267 206 M HA 0.115 4.594 4.480 -0.001 0.000 0.289 206 M C 0.321 176.639 176.300 0.030 0.000 1.043 206 M CA -0.538 54.788 55.300 0.044 0.000 0.928 206 M CB 2.283 34.910 32.600 0.044 0.000 1.613 206 M HN 0.239 nan 8.290 nan 0.000 0.450 207 D N 1.043 121.464 120.400 0.035 0.000 2.347 207 D HA 0.039 4.679 4.640 -0.001 0.000 0.213 207 D C -0.233 176.080 176.300 0.022 0.000 0.985 207 D CA 0.855 54.871 54.000 0.027 0.000 0.879 207 D CB 0.260 41.078 40.800 0.029 0.000 0.919 207 D HN 0.300 nan 8.370 nan 0.000 0.526 208 K N -0.160 120.250 120.400 0.016 0.000 2.395 208 K HA 0.430 4.750 4.320 -0.001 0.000 0.247 208 K C 0.664 177.228 176.600 -0.060 0.000 0.973 208 K CA -0.903 55.370 56.287 -0.023 0.000 0.828 208 K CB 2.265 34.745 32.500 -0.033 0.000 1.272 208 K HN -0.263 nan 8.250 nan 0.000 0.439 209 R N 0.424 120.865 120.500 -0.098 0.000 2.127 209 R HA -0.031 4.309 4.340 -0.001 0.000 0.238 209 R C 0.869 177.082 176.300 -0.147 0.000 1.134 209 R CA 1.212 57.251 56.100 -0.101 0.000 0.975 209 R CB -0.106 30.133 30.300 -0.102 0.000 0.865 209 R HN 0.486 nan 8.270 nan 0.000 0.447 210 I N 0.206 120.607 120.570 -0.281 0.000 2.498 210 I HA 0.073 4.243 4.170 -0.001 0.000 0.290 210 I C 0.396 176.392 176.117 -0.201 0.000 1.032 210 I CA -0.435 60.658 61.300 -0.345 0.000 1.073 210 I CB 1.933 39.520 38.000 -0.687 0.000 1.251 210 I HN -0.135 nan 8.210 nan 0.000 0.426 211 N N 5.119 123.834 118.700 0.024 0.000 2.182 211 N HA 0.021 4.760 4.740 -0.001 0.000 0.186 211 N C -0.153 175.686 175.510 0.547 0.000 1.036 211 N CA 1.109 54.318 53.050 0.265 0.000 0.850 211 N CB 0.206 38.866 38.487 0.288 0.000 1.010 211 N HN 0.725 nan 8.380 nan 0.000 0.432 212 H N -1.962 117.346 119.070 0.397 0.000 3.017 212 H HA 0.419 4.975 4.556 -0.001 0.000 0.346 212 H C -1.860 173.717 175.328 0.415 0.000 1.286 212 H CA -1.067 55.323 56.048 0.570 0.000 1.120 212 H CB 0.586 30.646 29.762 0.497 0.000 1.860 212 H HN 0.094 nan 8.280 nan 0.000 0.542 213 L N 2.342 123.818 121.223 0.420 0.000 2.356 213 L HA 0.451 4.791 4.340 -0.001 0.000 0.277 213 L C -0.800 175.930 176.870 -0.233 0.000 0.996 213 L CA -0.666 54.144 54.840 -0.050 0.000 0.822 213 L CB 1.758 43.711 42.059 -0.178 0.000 1.256 213 L HN 0.718 nan 8.230 nan 0.000 0.413 214 M N 6.949 126.282 119.600 -0.445 0.000 2.209 214 M HA 0.474 4.954 4.480 -0.001 0.000 0.355 214 M C -1.060 174.903 176.300 -0.562 0.000 1.171 214 M CA -0.584 54.380 55.300 -0.560 0.000 1.069 214 M CB 0.964 32.948 32.600 -1.027 0.000 1.622 214 M HN 0.732 nan 8.290 nan 0.000 0.459 215 I N 1.557 121.840 120.570 -0.479 0.000 2.509 215 I HA 0.605 4.774 4.170 -0.001 0.000 0.293 215 I C -0.782 175.146 176.117 -0.315 0.000 1.020 215 I CA -0.668 60.375 61.300 -0.428 0.000 1.088 215 I CB 2.027 39.720 38.000 -0.510 0.000 1.267 215 I HN 0.702 nan 8.210 nan 0.000 0.430 216 E N 4.455 124.534 120.200 -0.201 0.000 2.176 216 E HA 0.391 4.741 4.350 -0.001 0.000 0.267 216 E C -1.743 174.826 176.600 -0.053 0.000 0.893 216 E CA -0.747 55.585 56.400 -0.113 0.000 0.761 216 E CB 1.347 31.005 29.700 -0.070 0.000 1.133 216 E HN 0.603 nan 8.360 nan 0.000 0.409 217 Y N 1.693 122.078 120.300 0.141 0.000 2.299 217 Y HA 0.043 4.593 4.550 -0.001 0.000 0.326 217 Y C 1.958 177.987 175.900 0.216 0.000 1.164 217 Y CA -0.111 58.042 58.100 0.088 0.000 1.234 217 Y CB 1.577 40.102 38.460 0.109 0.000 1.219 217 Y HN 0.637 nan 8.280 nan 0.000 0.497 218 T N -1.760 113.012 114.554 0.363 0.000 2.867 218 T HA -0.103 4.247 4.350 -0.001 0.000 0.268 218 T C 0.170 175.206 174.700 0.561 0.000 1.057 218 T CA 1.240 63.568 62.100 0.380 0.000 1.136 218 T CB -0.401 68.692 68.868 0.376 0.000 0.874 218 T HN 0.526 nan 8.240 nan 0.000 0.466 219 H N -0.034 119.237 119.070 0.335 0.000 2.489 219 H HA 0.549 5.105 4.556 -0.001 0.000 0.343 219 H C 0.578 175.784 175.328 -0.204 0.000 1.086 219 H CA -1.237 54.888 56.048 0.128 0.000 1.198 219 H CB 1.721 31.493 29.762 0.017 0.000 1.490 219 H HN 0.011 nan 8.280 nan 0.000 0.504 220 L N 1.655 122.440 121.223 -0.731 0.000 2.131 220 L HA -0.110 4.229 4.340 -0.001 0.000 0.210 220 L C 1.051 177.565 176.870 -0.593 0.000 1.092 220 L CA 1.859 56.033 54.840 -1.109 0.000 0.759 220 L CB -0.236 40.874 42.059 -1.581 0.000 0.903 220 L HN 0.624 nan 8.230 nan 0.000 0.435 221 D N -0.343 119.696 120.400 -0.601 0.000 2.219 221 D HA -0.155 4.484 4.640 -0.001 0.000 0.205 221 D C 1.717 177.685 176.300 -0.553 0.000 0.970 221 D CA 1.051 54.584 54.000 -0.779 0.000 0.851 221 D CB -0.165 39.707 40.800 -1.546 0.000 0.943 221 D HN 0.435 nan 8.370 nan 0.000 0.488 222 D N 0.023 120.176 120.400 -0.412 0.000 2.178 222 D HA -0.094 4.545 4.640 -0.001 0.000 0.202 222 D C 2.118 178.034 176.300 -0.640 0.000 0.974 222 D CA 0.216 53.917 54.000 -0.497 0.000 0.841 222 D CB -0.009 40.304 40.800 -0.811 0.000 0.953 222 D HN 0.159 nan 8.370 nan 0.000 0.478 223 L N 0.795 121.795 121.223 -0.372 0.000 2.056 223 L HA 0.028 4.368 4.340 -0.001 0.000 0.207 223 L C 2.203 179.133 176.870 0.100 0.000 1.078 223 L CA 1.914 56.789 54.840 0.058 0.000 0.749 223 L CB -0.860 41.334 42.059 0.225 0.000 0.901 223 L HN 0.011 nan 8.230 nan 0.000 0.433 224 G N -1.981 106.791 108.800 -0.047 0.000 2.422 224 G HA2 -0.344 3.615 3.960 -0.001 0.000 0.218 224 G HA3 -0.344 3.615 3.960 -0.001 0.000 0.218 224 G C 1.580 176.509 174.900 0.048 0.000 1.140 224 G CA 0.884 45.966 45.100 -0.030 0.000 0.775 224 G HN 0.525 nan 8.290 nan 0.000 0.545 225 Y N 1.653 121.918 120.300 -0.058 0.000 2.114 225 Y HA -0.027 4.523 4.550 -0.001 0.000 0.284 225 Y C 2.987 178.902 175.900 0.025 0.000 1.143 225 Y CA 1.745 59.848 58.100 0.005 0.000 1.135 225 Y CB -0.095 38.395 38.460 0.050 0.000 0.980 225 Y HN 0.247 nan 8.280 nan 0.000 0.499 226 A N -0.614 122.407 122.820 0.335 0.000 1.898 226 A HA -0.238 4.082 4.320 -0.001 0.000 0.216 226 A C 2.236 179.980 177.584 0.267 0.000 1.181 226 A CA 1.721 53.966 52.037 0.347 0.000 0.620 226 A CB -1.334 17.946 19.000 0.468 0.000 0.819 226 A HN 0.741 nan 8.150 nan 0.000 0.442 227 H N -0.116 119.003 119.070 0.081 0.000 2.319 227 H HA -0.160 4.396 4.556 -0.001 0.000 0.299 227 H C 1.304 176.488 175.328 -0.241 0.000 1.092 227 H CA 2.003 57.849 56.048 -0.337 0.000 1.302 227 H CB -0.062 29.400 29.762 -0.500 0.000 1.373 227 H HN 0.374 nan 8.280 nan 0.000 0.497 228 D N 0.608 120.902 120.400 -0.176 0.000 2.144 228 D HA -0.103 4.536 4.640 -0.001 0.000 0.200 228 D C 2.621 178.793 176.300 -0.213 0.000 0.978 228 D CA 0.351 54.220 54.000 -0.218 0.000 0.833 228 D CB -0.251 40.453 40.800 -0.161 0.000 0.961 228 D HN 0.359 nan 8.370 nan 0.000 0.470 229 L N 0.155 121.281 121.223 -0.161 0.000 2.027 229 L HA -0.154 4.185 4.340 -0.001 0.000 0.206 229 L C 2.431 179.251 176.870 -0.083 0.000 1.074 229 L CA 0.678 55.453 54.840 -0.109 0.000 0.745 229 L CB -0.173 41.865 42.059 -0.036 0.000 0.898 229 L HN -0.058 nan 8.230 nan 0.000 0.433 230 V N -0.297 119.579 119.914 -0.065 0.000 2.282 230 V HA -0.347 3.772 4.120 -0.001 0.000 0.249 230 V C 2.639 178.665 176.094 -0.113 0.000 1.057 230 V CA 1.819 64.099 62.300 -0.033 0.000 1.032 230 V CB -0.668 31.209 31.823 0.091 0.000 0.645 230 V HN 0.425 nan 8.190 nan 0.000 0.447 231 R N -0.632 119.720 120.500 -0.246 0.000 2.081 231 R HA -0.214 4.126 4.340 -0.001 0.000 0.235 231 R C 2.469 178.687 176.300 -0.137 0.000 1.131 231 R CA 1.979 57.941 56.100 -0.230 0.000 0.960 231 R CB -0.311 29.788 30.300 -0.336 0.000 0.856 231 R HN 0.653 nan 8.270 nan 0.000 0.436 232 Q N 0.666 120.388 119.800 -0.130 0.000 2.084 232 Q HA -0.185 4.155 4.340 -0.001 0.000 0.202 232 Q C 1.494 177.454 176.000 -0.065 0.000 0.978 232 Q CA 1.471 57.218 55.803 -0.093 0.000 0.844 232 Q CB 0.135 28.814 28.738 -0.098 0.000 0.898 232 Q HN 0.392 nan 8.270 nan 0.000 0.426 233 Q N 0.030 119.796 119.800 -0.056 0.000 2.482 233 Q HA -0.019 4.321 4.340 -0.001 0.000 0.209 233 Q C -0.361 175.621 176.000 -0.031 0.000 0.961 233 Q CA 0.313 56.095 55.803 -0.035 0.000 0.945 233 Q CB 0.265 28.992 28.738 -0.019 0.000 1.012 233 Q HN 0.276 nan 8.270 nan 0.000 0.515 234 K N 0.334 120.710 120.400 -0.039 0.000 3.069 234 K HA -0.190 4.129 4.320 -0.001 0.000 0.267 234 K C -0.563 176.027 176.600 -0.016 0.000 1.082 234 K CA 0.335 56.605 56.287 -0.030 0.000 0.782 234 K CB -1.681 30.805 32.500 -0.023 0.000 1.230 234 K HN 0.307 nan 8.250 nan 0.000 0.488 235 I N 1.806 122.370 120.570 -0.010 0.000 2.556 235 I HA -0.018 4.151 4.170 -0.001 0.000 0.284 235 I C 0.710 176.833 176.117 0.010 0.000 1.114 235 I CA -0.362 60.940 61.300 0.003 0.000 1.418 235 I CB 0.427 38.452 38.000 0.043 0.000 1.394 235 I HN 0.058 nan 8.210 nan 0.000 0.552 236 D N 5.813 126.215 120.400 0.004 0.000 2.531 236 D HA 0.060 4.700 4.640 -0.001 0.000 0.239 236 D C -0.403 175.880 176.300 -0.028 0.000 1.144 236 D CA 0.360 54.364 54.000 0.007 0.000 0.869 236 D CB 0.797 41.631 40.800 0.056 0.000 1.160 236 D HN 0.026 nan 8.370 nan 0.000 0.484 237 V N 2.868 122.804 119.914 0.037 0.000 2.347 237 V HA 0.127 4.247 4.120 -0.001 0.000 0.280 237 V C 1.341 177.487 176.094 0.086 0.000 1.021 237 V CA -0.383 61.981 62.300 0.108 0.000 0.847 237 V CB 1.638 33.562 31.823 0.169 0.000 0.990 237 V HN 0.665 nan 8.190 nan 0.000 0.444 238 T N 5.250 119.838 114.554 0.057 0.000 3.044 238 T HA 0.313 4.663 4.350 -0.001 0.000 0.255 238 T C 0.375 175.123 174.700 0.081 0.000 1.073 238 T CA 0.771 62.912 62.100 0.068 0.000 1.125 238 T CB -0.054 68.837 68.868 0.039 0.000 0.908 238 T HN 0.358 nan 8.240 nan 0.000 0.480 239 L N 2.677 123.986 121.223 0.142 0.000 2.441 239 L HA 0.443 4.783 4.340 -0.001 0.000 0.270 239 L C -0.154 176.916 176.870 0.334 0.000 0.973 239 L CA -0.921 54.016 54.840 0.162 0.000 0.842 239 L CB 2.229 44.283 42.059 -0.009 0.000 1.239 239 L HN 0.154 nan 8.230 nan 0.000 0.406 240 Q N 2.151 122.109 119.800 0.263 0.000 2.651 240 Q HA 0.235 4.575 4.340 -0.001 0.000 0.224 240 Q C 0.102 176.270 176.000 0.281 0.000 1.094 240 Q CA -0.405 55.547 55.803 0.249 0.000 1.018 240 Q CB 1.213 30.038 28.738 0.145 0.000 1.292 240 Q HN 0.394 nan 8.270 nan 0.000 0.588 241 I N 0.801 121.449 120.570 0.130 0.000 2.775 241 I HA 0.051 4.221 4.170 -0.001 0.000 0.290 241 I C 0.771 176.798 176.117 -0.150 0.000 1.203 241 I CA 1.301 62.618 61.300 0.029 0.000 1.433 241 I CB -0.444 37.469 38.000 -0.146 0.000 1.354 241 I HN 0.801 nan 8.210 nan 0.000 0.579 242 G N 6.659 115.139 108.800 -0.533 0.000 2.488 242 G HA2 0.374 4.333 3.960 -0.001 0.000 0.301 242 G HA3 0.374 4.333 3.960 -0.001 0.000 0.301 242 G C -1.442 172.610 174.900 -1.413 0.000 1.339 242 G CA -0.710 43.677 45.100 -1.188 0.000 0.803 242 G HN 0.439 nan 8.290 nan 0.000 0.482 243 K N 0.531 120.094 120.400 -1.394 0.000 2.426 243 K HA 0.388 4.708 4.320 -0.001 0.000 0.254 243 K C -0.922 175.443 176.600 -0.391 0.000 0.936 243 K CA -0.834 54.968 56.287 -0.808 0.000 0.801 243 K CB 1.379 33.339 32.500 -0.900 0.000 1.139 243 K HN 0.571 nan 8.250 nan 0.000 0.424 244 H N 0.787 119.866 119.070 0.014 0.000 2.629 244 H HA 0.058 4.613 4.556 -0.001 0.000 0.357 244 H C 0.793 176.032 175.328 -0.148 0.000 1.121 244 H CA 0.124 56.184 56.048 0.019 0.000 1.406 244 H CB 1.673 31.436 29.762 0.003 0.000 1.456 244 H HN 0.598 nan 8.280 nan 0.000 0.579 245 S N 1.603 117.266 115.700 -0.061 0.000 2.428 245 S HA -0.154 4.316 4.470 -0.001 0.000 0.230 245 S C 1.842 175.924 174.600 -0.863 0.000 1.014 245 S CA 1.035 58.958 58.200 -0.463 0.000 0.957 245 S CB 0.062 62.908 63.200 -0.591 0.000 0.784 245 S HN 0.691 nan 8.310 nan 0.000 0.499 246 N N 3.031 121.261 118.700 -0.783 0.000 2.083 246 N HA -0.133 4.607 4.740 -0.001 0.000 0.190 246 N C 1.030 176.152 175.510 -0.647 0.000 1.047 246 N CA 1.913 54.558 53.050 -0.676 0.000 0.845 246 N CB -1.110 37.127 38.487 -0.417 0.000 1.025 246 N HN 0.424 nan 8.380 nan 0.000 0.428 247 D N -0.426 119.532 120.400 -0.736 0.000 2.277 247 D HA -0.075 4.565 4.640 -0.001 0.000 0.208 247 D C -0.065 176.103 176.300 -0.220 0.000 0.962 247 D CA 0.343 53.986 54.000 -0.595 0.000 0.865 247 D CB -0.624 39.977 40.800 -0.332 0.000 0.939 247 D HN 0.553 nan 8.370 nan 0.000 0.510 248 E N -0.997 119.098 120.200 -0.175 0.000 2.722 248 E HA -0.224 4.126 4.350 -0.001 0.000 0.265 248 E C -0.357 176.195 176.600 -0.080 0.000 1.081 248 E CA 0.469 56.803 56.400 -0.110 0.000 0.781 248 E CB -1.702 27.947 29.700 -0.084 0.000 1.372 248 E HN 0.557 nan 8.360 nan 0.000 0.423 249 A N 0.727 123.514 122.820 -0.054 0.000 2.310 249 A HA 0.541 4.860 4.320 -0.001 0.000 0.299 249 A C -0.108 177.484 177.584 0.014 0.000 1.147 249 A CA -0.507 51.518 52.037 -0.020 0.000 0.818 249 A CB 0.763 19.775 19.000 0.020 0.000 1.096 249 A HN 0.173 nan 8.150 nan 0.000 0.495 250 L N 3.047 124.337 121.223 0.112 0.000 2.283 250 L HA 0.556 4.896 4.340 -0.001 0.000 0.287 250 L C 0.522 177.485 176.870 0.155 0.000 1.073 250 L CA 0.893 55.806 54.840 0.121 0.000 0.822 250 L CB 0.618 42.861 42.059 0.307 0.000 1.186 250 L HN 0.916 nan 8.230 nan 0.000 0.436 251 T N 1.802 116.412 114.554 0.094 0.000 2.864 251 T HA 0.730 5.080 4.350 -0.001 0.000 0.299 251 T C -0.629 174.273 174.700 0.337 0.000 1.166 251 T CA -0.694 61.510 62.100 0.173 0.000 1.007 251 T CB 1.366 70.270 68.868 0.061 0.000 1.219 251 T HN 0.415 nan 8.240 nan 0.000 0.506 252 F N -0.607 119.411 119.950 0.113 0.000 2.620 252 F HA 0.857 5.384 4.527 -0.001 0.000 0.320 252 F C -1.981 173.862 175.800 0.071 0.000 1.069 252 F CA -1.795 56.327 58.000 0.203 0.000 0.953 252 F CB 1.380 40.515 39.000 0.226 0.000 1.322 252 F HN 0.625 nan 8.300 nan 0.000 0.479 253 Y N 1.566 121.931 120.300 0.109 0.000 2.331 253 Y HA 0.569 5.118 4.550 -0.001 0.000 0.334 253 Y C -0.113 175.807 175.900 0.034 0.000 0.960 253 Y CA -0.868 57.200 58.100 -0.052 0.000 1.130 253 Y CB 1.824 40.240 38.460 -0.074 0.000 1.164 253 Y HN 1.077 nan 8.280 nan 0.000 0.458 254 C N 0.648 120.005 119.300 0.094 0.000 2.802 254 C HA 0.947 5.407 4.460 -0.001 0.000 0.307 254 C C 0.306 175.252 174.990 -0.073 0.000 1.222 254 C CA -1.257 57.808 59.018 0.078 0.000 1.580 254 C CB 0.557 28.464 27.740 0.278 0.000 2.119 254 C HN 1.060 nan 8.230 nan 0.000 0.479 255 A N 2.989 125.645 122.820 -0.273 0.000 2.531 255 A HA 0.461 4.780 4.320 -0.001 0.000 0.236 255 A C 0.367 177.702 177.584 -0.416 0.000 1.062 255 A CA 0.256 52.078 52.037 -0.357 0.000 0.760 255 A CB -0.257 18.562 19.000 -0.301 0.000 0.995 255 A HN 1.200 nan 8.150 nan 0.000 0.501 256 N N 1.559 119.836 118.700 -0.705 0.000 2.518 256 N HA 0.574 5.313 4.740 -0.001 0.000 0.284 256 N C -2.665 172.095 175.510 -1.249 0.000 1.230 256 N CA -2.193 49.930 53.050 -1.545 0.000 0.941 256 N CB 0.309 37.697 38.487 -1.832 0.000 1.219 256 N HN 0.117 nan 8.380 nan 0.000 0.560 257 P HA -0.012 nan 4.420 nan 0.000 0.223 257 P C 0.236 177.250 177.300 -0.476 0.000 1.144 257 P CA 1.106 63.593 63.100 -1.021 0.000 0.783 257 P CB 0.183 31.049 31.700 -1.390 0.000 0.771 258 S N -2.055 113.443 115.700 -0.337 0.000 2.575 258 S HA 0.297 4.767 4.470 -0.001 0.000 0.215 258 S C 1.596 176.274 174.600 0.131 0.000 0.966 258 S CA 0.592 58.855 58.200 0.105 0.000 0.911 258 S CB -0.436 63.048 63.200 0.472 0.000 0.780 258 S HN 0.314 nan 8.310 nan 0.000 0.514 259 G N 1.361 110.148 108.800 -0.022 0.000 2.176 259 G HA2 -0.214 3.745 3.960 -0.001 0.000 0.253 259 G HA3 -0.214 3.745 3.960 -0.001 0.000 0.253 259 G C 0.174 175.291 174.900 0.362 0.000 0.979 259 G CA 0.321 45.516 45.100 0.158 0.000 0.641 259 G HN 0.523 nan 8.290 nan 0.000 0.530 260 W N -0.455 120.965 121.300 0.200 0.000 2.600 260 W HA 0.826 5.485 4.660 -0.001 0.000 0.517 260 W C -0.114 176.548 176.519 0.238 0.000 1.750 260 W CA -1.340 56.168 57.345 0.272 0.000 1.805 260 W CB 0.066 29.680 29.460 0.256 0.000 2.314 260 W HN 0.075 nan 8.180 nan 0.000 0.726 261 L N -0.078 121.478 121.223 0.554 0.000 2.346 261 L HA 0.414 4.753 4.340 -0.001 0.000 0.274 261 L C -1.076 176.117 176.870 0.539 0.000 1.007 261 L CA -0.536 54.517 54.840 0.354 0.000 0.818 261 L CB 1.751 44.051 42.059 0.402 0.000 1.284 261 L HN 0.217 nan 8.230 nan 0.000 0.424 262 W N 1.322 122.635 121.300 0.020 0.000 2.606 262 W HA 0.414 5.074 4.660 -0.001 0.000 0.332 262 W C -0.002 176.428 176.519 -0.150 0.000 1.052 262 W CA -0.795 56.558 57.345 0.014 0.000 1.223 262 W CB 1.437 30.922 29.460 0.040 0.000 1.383 262 W HN 0.375 nan 8.180 nan 0.000 0.524 263 E N 4.460 124.591 120.200 -0.115 0.000 2.489 263 E HA 0.320 4.669 4.350 -0.001 0.000 0.232 263 E C -2.419 173.915 176.600 -0.444 0.000 0.990 263 E CA -2.125 53.973 56.400 -0.503 0.000 0.768 263 E CB 1.096 30.314 29.700 -0.804 0.000 1.270 263 E HN -0.084 nan 8.360 nan 0.000 0.423 264 P HA 0.229 nan 4.420 nan 0.000 0.271 264 P C -0.364 176.859 177.300 -0.128 0.000 1.216 264 P CA -0.032 62.907 63.100 -0.267 0.000 0.771 264 P CB 1.410 33.047 31.700 -0.105 0.000 0.864 265 G N 0.969 109.768 108.800 -0.001 0.000 2.682 265 G HA2 0.600 4.560 3.960 -0.001 0.000 0.290 265 G HA3 0.600 4.560 3.960 -0.001 0.000 0.290 265 G C -2.613 172.463 174.900 0.293 0.000 1.425 265 G CA -0.662 44.514 45.100 0.126 0.000 0.807 265 G HN 0.517 nan 8.290 nan 0.000 0.482 266 W N -0.719 120.630 121.300 0.082 0.000 3.372 266 W HA 0.506 5.166 4.660 -0.001 0.000 0.315 266 W C 0.484 177.031 176.519 0.046 0.000 1.223 266 W CA 0.196 57.593 57.345 0.088 0.000 1.202 266 W CB 1.550 31.077 29.460 0.111 0.000 1.367 266 W HN 1.902 nan 8.180 nan 0.000 0.531 267 G N 2.876 111.060 108.800 -1.028 0.000 2.182 267 G HA2 -0.186 3.774 3.960 -0.001 0.000 0.248 267 G HA3 -0.186 3.774 3.960 -0.001 0.000 0.248 267 G C -0.006 174.593 174.900 -0.502 0.000 1.042 267 G CA 0.184 44.546 45.100 -1.231 0.000 0.775 267 G HN 0.878 nan 8.290 nan 0.000 0.501 268 S N -0.325 115.197 115.700 -0.297 0.000 2.564 268 S HA 0.567 5.036 4.470 -0.001 0.000 0.278 268 S C 1.147 175.675 174.600 -0.120 0.000 1.333 268 S CA 0.290 58.404 58.200 -0.143 0.000 1.048 268 S CB 0.347 63.511 63.200 -0.060 0.000 0.900 268 S HN 0.935 nan 8.310 nan 0.000 0.505 269 R N 3.573 124.036 120.500 -0.062 0.000 2.596 269 R HA 0.665 5.005 4.340 -0.001 0.000 0.267 269 R C -2.890 173.438 176.300 0.047 0.000 1.026 269 R CA -1.899 54.186 56.100 -0.025 0.000 1.087 269 R CB -0.356 29.935 30.300 -0.016 0.000 1.132 269 R HN 0.298 nan 8.270 nan 0.000 0.531 270 P HA 0.079 nan 4.420 nan 0.000 0.274 270 P C -0.843 176.447 177.300 -0.017 0.000 1.237 270 P CA -0.336 62.761 63.100 -0.005 0.000 0.793 270 P CB 0.693 32.370 31.700 -0.038 0.000 0.977 271 A N 3.203 125.904 122.820 -0.199 0.000 2.548 271 A HA 0.255 4.575 4.320 -0.001 0.000 0.247 271 A C -1.883 175.547 177.584 -0.258 0.000 1.067 271 A CA -0.595 51.173 52.037 -0.449 0.000 0.757 271 A CB -1.556 16.852 19.000 -0.987 0.000 0.996 271 A HN 0.412 nan 8.150 nan 0.000 0.504 272 P HA 0.192 nan 4.420 nan 0.000 0.267 272 P C 0.934 178.186 177.300 -0.080 0.000 1.200 272 P CA 0.544 63.611 63.100 -0.054 0.000 0.772 272 P CB 0.773 32.484 31.700 0.018 0.000 0.855 273 A N 2.894 125.687 122.820 -0.045 0.000 1.978 273 A HA -0.165 4.155 4.320 -0.001 0.000 0.220 273 A C 0.760 178.342 177.584 -0.002 0.000 1.170 273 A CA 1.452 53.472 52.037 -0.027 0.000 0.636 273 A CB -0.483 18.508 19.000 -0.015 0.000 0.810 273 A HN 0.669 nan 8.150 nan 0.000 0.448 274 Q N -0.869 118.931 119.800 -0.000 0.000 2.377 274 Q HA 0.474 4.814 4.340 -0.001 0.000 0.271 274 Q C -1.089 174.919 176.000 0.013 0.000 1.077 274 Q CA -0.993 54.816 55.803 0.010 0.000 0.820 274 Q CB 1.265 30.004 28.738 0.002 0.000 1.347 274 Q HN 0.296 nan 8.270 nan 0.000 0.444 275 Q N 1.508 121.322 119.800 0.022 0.000 2.330 275 Q HA 0.017 4.356 4.340 -0.001 0.000 0.279 275 Q C -1.045 174.946 176.000 -0.014 0.000 1.024 275 Q CA 1.167 56.984 55.803 0.023 0.000 0.900 275 Q CB 0.552 29.307 28.738 0.029 0.000 1.221 275 Q HN 0.410 nan 8.270 nan 0.000 0.396 276 E N 2.070 122.242 120.200 -0.048 0.000 2.312 276 E HA 0.363 4.712 4.350 -0.001 0.000 0.267 276 E C -1.119 175.263 176.600 -0.365 0.000 0.894 276 E CA -0.874 55.394 56.400 -0.220 0.000 0.773 276 E CB 1.520 31.068 29.700 -0.252 0.000 1.241 276 E HN 0.740 nan 8.360 nan 0.000 0.432 277 H N 0.365 119.032 119.070 -0.672 0.000 2.865 277 H HA 0.474 5.030 4.556 -0.001 0.000 0.372 277 H C -1.539 173.191 175.328 -0.996 0.000 1.173 277 H CA -0.677 54.938 56.048 -0.723 0.000 1.147 277 H CB 1.043 30.635 29.762 -0.284 0.000 1.805 277 H HN 0.512 nan 8.280 nan 0.000 0.553 278 Y N 0.253 120.347 120.300 -0.343 0.000 2.605 278 Y HA 0.335 4.884 4.550 -0.001 0.000 0.343 278 Y C 0.705 176.372 175.900 -0.389 0.000 1.036 278 Y CA -1.096 56.714 58.100 -0.484 0.000 1.065 278 Y CB 2.104 40.162 38.460 -0.669 0.000 1.288 278 Y HN 0.427 nan 8.280 nan 0.000 0.481 279 L N 0.640 121.818 121.223 -0.075 0.000 2.701 279 L HA 0.405 4.744 4.340 -0.001 0.000 0.238 279 L C -0.055 176.906 176.870 0.152 0.000 1.106 279 L CA 0.164 55.043 54.840 0.065 0.000 0.898 279 L CB 0.422 42.529 42.059 0.081 0.000 1.188 279 L HN 0.710 nan 8.230 nan 0.000 0.508 280 R N -2.368 118.197 120.500 0.109 0.000 2.728 280 R HA 0.406 4.746 4.340 -0.001 0.000 0.274 280 R C -1.644 174.798 176.300 0.236 0.000 1.030 280 R CA -0.965 55.273 56.100 0.230 0.000 0.876 280 R CB 0.736 31.125 30.300 0.148 0.000 1.259 280 R HN -0.321 nan 8.270 nan 0.000 0.468 281 D N 0.215 120.770 120.400 0.259 0.000 2.358 281 D HA 0.238 4.877 4.640 -0.001 0.000 0.244 281 D C 1.181 177.516 176.300 0.059 0.000 1.163 281 D CA -0.424 53.684 54.000 0.180 0.000 0.945 281 D CB 0.847 41.735 40.800 0.148 0.000 1.152 281 D HN 0.530 nan 8.370 nan 0.000 0.451 282 I N -0.286 120.265 120.570 -0.032 0.000 2.193 282 I HA -0.075 4.094 4.170 -0.001 0.000 0.240 282 I C 0.699 176.892 176.117 0.127 0.000 1.084 282 I CA 1.132 62.441 61.300 0.016 0.000 1.365 282 I CB -0.074 37.926 38.000 -0.000 0.000 1.064 282 I HN 0.367 nan 8.210 nan 0.000 0.410 283 F N -1.538 118.388 119.950 -0.039 0.000 2.741 283 F HA 0.680 5.207 4.527 -0.001 0.000 0.311 283 F C 0.161 175.899 175.800 -0.102 0.000 1.149 283 F CA -0.606 57.364 58.000 -0.050 0.000 0.930 283 F CB 0.191 39.160 39.000 -0.051 0.000 1.312 283 F HN 0.117 nan 8.300 nan 0.000 0.450 284 G N 0.856 109.754 108.800 0.163 0.000 2.566 284 G HA2 -0.093 3.866 3.960 -0.001 0.000 0.280 284 G HA3 -0.093 3.866 3.960 -0.001 0.000 0.280 284 G C -0.199 174.692 174.900 -0.015 0.000 1.225 284 G CA 0.597 45.720 45.100 0.038 0.000 0.966 284 G HN 2.067 nan 8.290 nan 0.000 0.560 285 H N 0.435 119.480 119.070 -0.042 0.000 2.713 285 H HA -0.135 4.420 4.556 -0.001 0.000 0.311 285 H C 0.432 175.752 175.328 -0.013 0.000 1.175 285 H CA 1.409 57.429 56.048 -0.047 0.000 1.143 285 H CB -1.950 27.717 29.762 -0.159 0.000 1.434 285 H HN 0.768 nan 8.280 nan 0.000 0.418 286 D N 0.757 121.233 120.400 0.126 0.000 2.424 286 D HA 0.070 4.710 4.640 -0.001 0.000 0.244 286 D C 0.826 177.173 176.300 0.079 0.000 1.134 286 D CA -0.204 53.847 54.000 0.085 0.000 0.881 286 D CB 0.516 41.360 40.800 0.074 0.000 1.191 286 D HN 0.215 nan 8.370 nan 0.000 0.445 287 N N 2.154 120.884 118.700 0.050 0.000 2.483 287 N HA -0.024 4.715 4.740 -0.001 0.000 0.264 287 N C 0.469 176.015 175.510 0.059 0.000 1.197 287 N CA 0.333 53.408 53.050 0.041 0.000 0.927 287 N CB 1.819 40.321 38.487 0.024 0.000 1.065 287 N HN 0.621 nan 8.380 nan 0.000 0.461 288 E N 1.549 121.793 120.200 0.073 0.000 2.933 288 E HA 0.152 4.501 4.350 -0.001 0.000 0.246 288 E C -0.522 176.132 176.600 0.089 0.000 1.066 288 E CA -0.181 56.266 56.400 0.078 0.000 0.984 288 E CB 0.468 30.221 29.700 0.088 0.000 2.860 288 E HN 0.197 nan 8.360 nan 0.000 0.586 289 V N 2.862 122.846 119.914 0.117 0.000 2.408 289 V HA 0.198 4.318 4.120 -0.001 0.000 0.267 289 V C -0.245 175.982 176.094 0.223 0.000 1.047 289 V CA 0.086 62.484 62.300 0.163 0.000 0.937 289 V CB 0.860 32.806 31.823 0.206 0.000 0.999 289 V HN 0.325 nan 8.190 nan 0.000 0.472 290 E N 2.661 122.954 120.200 0.155 0.000 2.342 290 E HA 0.557 4.906 4.350 -0.001 0.000 0.257 290 E C 1.147 177.796 176.600 0.082 0.000 1.150 290 E CA 0.503 56.976 56.400 0.123 0.000 0.926 290 E CB 0.899 30.636 29.700 0.061 0.000 1.074 290 E HN 0.939 nan 8.360 nan 0.000 0.449 291 G N 0.356 109.170 108.800 0.024 0.000 2.159 291 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.227 291 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.227 291 G C 0.065 174.835 174.900 -0.216 0.000 0.986 291 G CA -0.121 44.908 45.100 -0.119 0.000 0.651 291 G HN 0.499 nan 8.290 nan 0.000 0.523 292 Y N 0.502 120.837 120.300 0.060 0.000 2.607 292 Y HA 0.421 4.971 4.550 -0.001 0.000 0.266 292 Y C 1.999 177.956 175.900 0.095 0.000 1.178 292 Y CA 0.407 58.561 58.100 0.091 0.000 1.226 292 Y CB 0.751 39.273 38.460 0.104 0.000 1.144 292 Y HN 0.910 nan 8.280 nan 0.000 0.528 293 G N 0.597 109.491 108.800 0.156 0.000 2.148 293 G HA2 -0.286 3.674 3.960 -0.001 0.000 0.254 293 G HA3 -0.286 3.674 3.960 -0.001 0.000 0.254 293 G C 0.178 175.136 174.900 0.096 0.000 0.981 293 G CA 0.398 45.572 45.100 0.123 0.000 0.670 293 G HN 0.405 nan 8.290 nan 0.000 0.528 294 L N 0.681 121.943 121.223 0.064 0.000 3.193 294 L HA 0.300 4.640 4.340 -0.001 0.000 0.305 294 L C -0.584 176.252 176.870 -0.057 0.000 1.299 294 L CA -0.571 54.244 54.840 -0.040 0.000 0.904 294 L CB 0.735 42.692 42.059 -0.171 0.000 1.331 294 L HN -0.041 nan 8.230 nan 0.000 0.588 295 D N 2.464 122.861 120.400 -0.004 0.000 2.517 295 D HA 0.402 5.041 4.640 -0.001 0.000 0.220 295 D C -0.140 176.142 176.300 -0.030 0.000 1.158 295 D CA 0.485 54.482 54.000 -0.004 0.000 0.992 295 D CB 0.784 41.600 40.800 0.027 0.000 1.058 295 D HN 0.203 nan 8.370 nan 0.000 0.516 296 I N 2.617 123.132 120.570 -0.092 0.000 2.534 296 I HA 0.173 4.343 4.170 -0.001 0.000 0.288 296 I C -2.296 173.733 176.117 -0.147 0.000 1.077 296 I CA -2.180 59.023 61.300 -0.163 0.000 1.051 296 I CB 3.069 40.845 38.000 -0.374 0.000 1.234 296 I HN -0.121 nan 8.210 nan 0.000 0.425 297 P HA 0.136 nan 4.420 nan 0.000 0.267 297 P C 0.354 177.619 177.300 -0.058 0.000 1.328 297 P CA 0.081 63.156 63.100 -0.041 0.000 0.990 297 P CB 0.474 32.179 31.700 0.008 0.000 1.168 298 L N 1.191 122.383 121.223 -0.052 0.000 2.591 298 L HA 0.098 4.437 4.340 -0.001 0.000 0.228 298 L C 1.512 178.429 176.870 0.078 0.000 1.133 298 L CA 0.693 55.525 54.840 -0.013 0.000 0.880 298 L CB -0.349 41.696 42.059 -0.024 0.000 1.033 298 L HN 0.283 nan 8.230 nan 0.000 0.450 299 K N 0.000 120.439 120.400 0.065 0.000 2.780 299 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 299 K CA 0.000 56.335 56.287 0.080 0.000 0.838 299 K CB 0.000 32.544 32.500 0.073 0.000 1.064 299 K HN 0.000 nan 8.250 nan 0.000 0.543