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 3iio_1_E DATA FIRST_RESID 3 DATA SEQUENCE AKRIDAALIV KDGRVVKGSN FENLRDSGDP VELGKFYSEI GIDELSFWDI DATA SEQUENCE TASVEKRKTM LELVEKVAEQ IDIPFTVGGG IHDFETASEL ILRGADKVEI DATA SEQUENCE NTAAVENPSL ITQIAQTFGS QAVVVYIAAK RVDGEFMVFT YSGEKNTGIL DATA SEQUENCE LRDWVVEVEK RGAGEIVLGS IDRLGTKSGY DTEMIRFVRP LTTLPIIAHR DATA SEQUENCE GAGKMEHFLE AFLAGADAAK ADSVFHFREI DVRELKEYLK KHGVNVRL 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 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.549 177.584 -0.058 0.000 1.274 3 A CA 0.000 52.002 52.037 -0.058 0.000 0.836 3 A CB 0.000 18.974 19.000 -0.043 0.000 0.831 4 K N 2.038 122.367 120.400 -0.118 0.000 2.213 4 K HA 0.514 4.833 4.320 -0.002 0.000 0.270 4 K C -0.231 176.349 176.600 -0.035 0.000 1.002 4 K CA -0.334 55.880 56.287 -0.122 0.000 0.868 4 K CB 1.653 33.812 32.500 -0.568 0.000 1.093 4 K HN 0.707 nan 8.250 nan 0.000 0.454 5 R N 1.962 122.527 120.500 0.108 0.000 2.404 5 R HA 0.393 4.732 4.340 -0.002 0.000 0.291 5 R C -0.019 176.419 176.300 0.230 0.000 1.025 5 R CA -0.613 55.555 56.100 0.113 0.000 0.991 5 R CB 0.716 31.064 30.300 0.079 0.000 1.053 5 R HN 0.401 nan 8.270 nan 0.000 0.479 6 I N 2.712 123.375 120.570 0.155 0.000 2.354 6 I HA 0.284 4.452 4.170 -0.002 0.000 0.292 6 I C -0.485 175.675 176.117 0.072 0.000 0.989 6 I CA -0.520 60.900 61.300 0.200 0.000 1.188 6 I CB 1.479 39.545 38.000 0.109 0.000 1.342 6 I HN 0.470 nan 8.210 nan 0.000 0.457 7 D N 4.749 125.224 120.400 0.125 0.000 2.498 7 D HA 0.671 5.310 4.640 -0.002 0.000 0.247 7 D C -0.533 175.786 176.300 0.032 0.000 1.070 7 D CA -0.247 53.766 54.000 0.022 0.000 0.842 7 D CB 2.640 43.449 40.800 0.015 0.000 1.361 7 D HN 0.591 nan 8.370 nan 0.000 0.484 8 A N 0.993 123.733 122.820 -0.133 0.000 2.318 8 A HA 0.744 5.063 4.320 -0.002 0.000 0.317 8 A C -0.548 176.952 177.584 -0.141 0.000 1.159 8 A CA -0.683 51.248 52.037 -0.177 0.000 0.799 8 A CB 1.203 19.798 19.000 -0.675 0.000 1.194 8 A HN 0.518 nan 8.150 nan 0.000 0.479 9 A N 2.420 125.221 122.820 -0.031 0.000 2.276 9 A HA 0.653 4.972 4.320 -0.002 0.000 0.316 9 A C -0.927 176.777 177.584 0.200 0.000 1.229 9 A CA -0.365 51.678 52.037 0.010 0.000 0.851 9 A CB 0.101 19.092 19.000 -0.015 0.000 1.165 9 A HN 0.705 nan 8.150 nan 0.000 0.513 10 L N 3.985 125.307 121.223 0.166 0.000 2.277 10 L HA 0.370 4.708 4.340 -0.002 0.000 0.284 10 L C -0.309 176.749 176.870 0.313 0.000 1.028 10 L CA -0.079 54.935 54.840 0.290 0.000 0.835 10 L CB 0.647 42.929 42.059 0.370 0.000 1.215 10 L HN 0.582 nan 8.230 nan 0.000 0.425 11 I N 3.802 124.531 120.570 0.264 0.000 2.533 11 I HA 0.201 4.370 4.170 -0.002 0.000 0.284 11 I C 0.017 176.262 176.117 0.214 0.000 1.109 11 I CA 0.500 61.969 61.300 0.283 0.000 1.412 11 I CB 0.736 38.889 38.000 0.254 0.000 1.396 11 I HN 0.197 nan 8.210 nan 0.000 0.543 12 V N 7.229 127.269 119.914 0.211 0.000 2.668 12 V HA 0.428 4.547 4.120 -0.002 0.000 0.304 12 V C -0.332 175.814 176.094 0.087 0.000 1.071 12 V CA -0.912 61.473 62.300 0.142 0.000 0.894 12 V CB 2.000 33.919 31.823 0.160 0.000 1.008 12 V HN 0.625 nan 8.190 nan 0.000 0.425 13 K N 2.952 123.390 120.400 0.064 0.000 2.324 13 K HA 0.443 4.762 4.320 -0.002 0.000 0.253 13 K C -0.387 176.227 176.600 0.022 0.000 0.932 13 K CA -0.507 55.803 56.287 0.039 0.000 0.799 13 K CB 1.266 33.796 32.500 0.050 0.000 1.154 13 K HN 0.760 nan 8.250 nan 0.000 0.425 14 D N 3.078 123.482 120.400 0.007 0.000 2.701 14 D HA -0.212 4.427 4.640 -0.002 0.000 0.235 14 D C 0.600 176.896 176.300 -0.006 0.000 1.155 14 D CA 1.558 55.558 54.000 -0.001 0.000 0.649 14 D CB -1.215 39.588 40.800 0.005 0.000 1.050 14 D HN 1.088 nan 8.370 nan 0.000 0.425 15 G N -0.618 108.173 108.800 -0.014 0.000 2.168 15 G HA2 -0.376 3.583 3.960 -0.002 0.000 0.263 15 G HA3 -0.376 3.583 3.960 -0.002 0.000 0.263 15 G C 0.381 175.275 174.900 -0.010 0.000 0.977 15 G CA 0.604 45.688 45.100 -0.026 0.000 0.659 15 G HN 0.459 nan 8.290 nan 0.000 0.533 16 R N -0.401 120.106 120.500 0.011 0.000 2.598 16 R HA 0.525 4.864 4.340 -0.002 0.000 0.279 16 R C 0.115 176.442 176.300 0.045 0.000 0.984 16 R CA -0.724 55.391 56.100 0.024 0.000 0.999 16 R CB 1.740 32.056 30.300 0.027 0.000 1.114 16 R HN 0.088 nan 8.270 nan 0.000 0.493 17 V N 3.293 123.236 119.914 0.049 0.000 2.415 17 V HA 0.027 4.146 4.120 -0.002 0.000 0.267 17 V C 0.616 176.743 176.094 0.054 0.000 1.042 17 V CA -0.403 61.929 62.300 0.054 0.000 1.000 17 V CB 1.034 32.872 31.823 0.025 0.000 1.015 17 V HN 0.417 nan 8.190 nan 0.000 0.478 18 V N 7.343 127.301 119.914 0.073 0.000 2.475 18 V HA 0.048 4.166 4.120 -0.002 0.000 0.292 18 V C 1.136 177.290 176.094 0.100 0.000 1.003 18 V CA 0.497 62.849 62.300 0.088 0.000 1.120 18 V CB -0.565 31.323 31.823 0.109 0.000 0.937 18 V HN 1.076 nan 8.190 nan 0.000 0.476 19 K N 2.589 123.059 120.400 0.116 0.000 3.548 19 K HA -0.205 4.114 4.320 -0.002 0.000 0.296 19 K C 1.109 177.838 176.600 0.213 0.000 1.324 19 K CA 0.562 56.958 56.287 0.182 0.000 0.976 19 K CB -1.682 30.990 32.500 0.287 0.000 1.294 19 K HN 1.419 nan 8.250 nan 0.000 0.464 20 G N 0.375 109.243 108.800 0.114 0.000 2.594 20 G HA2 -0.400 3.559 3.960 -0.002 0.000 0.297 20 G HA3 -0.400 3.559 3.960 -0.002 0.000 0.297 20 G C 0.029 174.988 174.900 0.098 0.000 1.273 20 G CA 1.209 46.364 45.100 0.092 0.000 0.974 20 G HN 1.163 nan 8.290 nan 0.000 0.552 21 S N -2.454 113.337 115.700 0.151 0.000 2.800 21 S HA 0.653 5.121 4.470 -0.002 0.000 0.293 21 S C 0.054 174.710 174.600 0.093 0.000 1.209 21 S CA 0.208 58.494 58.200 0.144 0.000 0.884 21 S CB 1.585 64.917 63.200 0.219 0.000 1.244 21 S HN 0.797 nan 8.310 nan 0.000 0.540 22 N N -0.635 117.969 118.700 -0.160 0.000 2.184 22 N HA 0.407 5.146 4.740 -0.002 0.000 0.206 22 N C -1.337 173.988 175.510 -0.310 0.000 1.151 22 N CA -0.182 52.742 53.050 -0.209 0.000 0.878 22 N CB -0.067 38.302 38.487 -0.197 0.000 1.014 22 N HN 0.517 nan 8.380 nan 0.000 0.512 23 F N 0.850 120.786 119.950 -0.023 0.000 2.413 23 F HA 0.232 4.758 4.527 -0.002 0.000 0.359 23 F C 0.960 176.667 175.800 -0.154 0.000 1.122 23 F CA -0.478 57.432 58.000 -0.150 0.000 1.160 23 F CB 0.984 39.759 39.000 -0.376 0.000 1.146 23 F HN -0.101 nan 8.300 nan 0.000 0.514 24 E N 0.990 121.208 120.200 0.029 0.000 2.499 24 E HA -0.006 4.342 4.350 -0.002 0.000 0.199 24 E C 1.260 177.842 176.600 -0.030 0.000 1.016 24 E CA -0.084 56.312 56.400 -0.007 0.000 0.933 24 E CB -0.094 29.604 29.700 -0.004 0.000 1.050 24 E HN 0.536 nan 8.360 nan 0.000 0.462 25 N N 0.522 119.181 118.700 -0.068 0.000 2.415 25 N HA -0.050 4.689 4.740 -0.002 0.000 0.176 25 N C 0.449 175.880 175.510 -0.132 0.000 1.042 25 N CA 0.161 53.155 53.050 -0.094 0.000 0.902 25 N CB 0.362 38.785 38.487 -0.107 0.000 0.986 25 N HN 0.171 nan 8.380 nan 0.000 0.447 26 L N 1.490 122.600 121.223 -0.188 0.000 2.417 26 L HA 0.185 4.524 4.340 -0.002 0.000 0.268 26 L C 1.973 178.795 176.870 -0.080 0.000 1.158 26 L CA -0.653 54.089 54.840 -0.164 0.000 0.819 26 L CB 1.010 42.944 42.059 -0.208 0.000 1.112 26 L HN -0.030 nan 8.230 nan 0.000 0.458 27 R N 0.775 121.240 120.500 -0.058 0.000 2.109 27 R HA -0.118 4.221 4.340 -0.002 0.000 0.227 27 R C 0.064 176.348 176.300 -0.027 0.000 1.132 27 R CA 1.297 57.376 56.100 -0.034 0.000 0.907 27 R CB -0.180 30.104 30.300 -0.026 0.000 0.825 27 R HN 0.587 nan 8.270 nan 0.000 0.432 28 D N -0.132 120.254 120.400 -0.025 0.000 2.329 28 D HA 0.068 4.707 4.640 -0.002 0.000 0.232 28 D C 0.432 176.727 176.300 -0.008 0.000 1.088 28 D CA 0.060 54.053 54.000 -0.012 0.000 0.835 28 D CB 1.705 42.501 40.800 -0.007 0.000 1.078 28 D HN -0.061 nan 8.370 nan 0.000 0.495 29 S N 2.162 117.866 115.700 0.007 0.000 2.419 29 S HA -0.049 4.420 4.470 -0.002 0.000 0.233 29 S C 1.610 176.240 174.600 0.049 0.000 1.016 29 S CA 1.381 59.601 58.200 0.035 0.000 0.974 29 S CB 0.010 63.236 63.200 0.042 0.000 0.786 29 S HN 0.593 nan 8.310 nan 0.000 0.492 30 G N 0.049 108.870 108.800 0.035 0.000 3.393 30 G HA2 0.188 4.147 3.960 -0.002 0.000 0.255 30 G HA3 0.188 4.147 3.960 -0.002 0.000 0.255 30 G C -0.389 174.530 174.900 0.031 0.000 1.097 30 G CA -0.286 44.837 45.100 0.038 0.000 0.780 30 G HN 0.405 nan 8.290 nan 0.000 0.540 31 D N 0.582 120.997 120.400 0.024 0.000 2.295 31 D HA 0.315 4.953 4.640 -0.002 0.000 0.248 31 D C -1.288 175.038 176.300 0.043 0.000 1.154 31 D CA -2.351 51.659 54.000 0.017 0.000 0.857 31 D CB 2.256 43.056 40.800 -0.001 0.000 1.117 31 D HN -0.072 nan 8.370 nan 0.000 0.468 32 P HA -0.126 nan 4.420 nan 0.000 0.218 32 P C 1.366 178.721 177.300 0.093 0.000 1.149 32 P CA 0.460 63.630 63.100 0.117 0.000 0.817 32 P CB 0.380 32.102 31.700 0.037 0.000 0.785 33 V N -0.052 119.849 119.914 -0.021 0.000 2.346 33 V HA -0.182 3.937 4.120 -0.002 0.000 0.244 33 V C 2.352 178.451 176.094 0.008 0.000 1.037 33 V CA 1.675 63.946 62.300 -0.048 0.000 1.029 33 V CB -1.005 30.760 31.823 -0.096 0.000 0.663 33 V HN 0.130 nan 8.190 nan 0.000 0.454 34 E N -0.084 120.121 120.200 0.008 0.000 2.017 34 E HA -0.254 4.095 4.350 -0.002 0.000 0.193 34 E C 2.175 178.796 176.600 0.034 0.000 0.997 34 E CA 1.518 57.923 56.400 0.010 0.000 0.804 34 E CB -0.283 29.411 29.700 -0.011 0.000 0.757 34 E HN 0.360 nan 8.360 nan 0.000 0.448 35 L N 0.951 122.200 121.223 0.043 0.000 2.042 35 L HA -0.115 4.223 4.340 -0.002 0.000 0.210 35 L C 2.179 179.119 176.870 0.116 0.000 1.076 35 L CA 2.327 57.189 54.840 0.037 0.000 0.749 35 L CB -0.969 41.147 42.059 0.094 0.000 0.893 35 L HN 0.131 nan 8.230 nan 0.000 0.432 36 G N -1.023 107.911 108.800 0.224 0.000 2.418 36 G HA2 -0.339 3.619 3.960 -0.002 0.000 0.217 36 G HA3 -0.339 3.619 3.960 -0.002 0.000 0.217 36 G C 1.747 176.741 174.900 0.158 0.000 1.158 36 G CA 0.868 46.140 45.100 0.287 0.000 0.771 36 G HN 0.441 nan 8.290 nan 0.000 0.545 37 K N -0.561 119.893 120.400 0.090 0.000 2.097 37 K HA -0.066 4.253 4.320 -0.002 0.000 0.206 37 K C 2.131 178.749 176.600 0.030 0.000 1.049 37 K CA 1.030 57.342 56.287 0.042 0.000 0.933 37 K CB -0.285 32.230 32.500 0.025 0.000 0.717 37 K HN 0.282 nan 8.250 nan 0.000 0.442 38 F N 0.485 120.358 119.950 -0.129 0.000 2.102 38 F HA -0.219 4.307 4.527 -0.002 0.000 0.298 38 F C 1.624 177.293 175.800 -0.219 0.000 1.105 38 F CA 1.391 59.251 58.000 -0.233 0.000 1.239 38 F CB -0.456 38.303 39.000 -0.402 0.000 0.991 38 F HN 0.019 nan 8.300 nan 0.000 0.474 39 Y N 1.050 121.163 120.300 -0.312 0.000 2.165 39 Y HA -0.216 4.333 4.550 -0.003 0.000 0.286 39 Y C 3.056 178.753 175.900 -0.339 0.000 1.155 39 Y CA 1.491 59.352 58.100 -0.399 0.000 1.164 39 Y CB -1.401 36.956 38.460 -0.172 0.000 0.978 39 Y HN 0.258 nan 8.280 nan 0.000 0.513 40 S N -0.856 114.820 115.700 -0.041 0.000 2.481 40 S HA -0.113 4.355 4.470 -0.002 0.000 0.231 40 S C 1.427 175.961 174.600 -0.110 0.000 0.996 40 S CA 1.213 59.377 58.200 -0.060 0.000 0.942 40 S CB -0.261 62.931 63.200 -0.013 0.000 0.768 40 S HN 0.574 nan 8.310 nan 0.000 0.520 41 E N 0.676 120.768 120.200 -0.180 0.000 2.460 41 E HA 0.246 4.595 4.350 -0.002 0.000 0.200 41 E C 1.590 178.042 176.600 -0.246 0.000 1.011 41 E CA 0.393 56.688 56.400 -0.176 0.000 0.912 41 E CB 0.120 29.741 29.700 -0.132 0.000 0.953 41 E HN 0.844 nan 8.360 nan 0.000 0.494 42 I N -3.977 116.361 120.570 -0.387 0.000 3.860 42 I HA 0.433 4.602 4.170 -0.002 0.000 0.319 42 I C 1.221 177.195 176.117 -0.238 0.000 1.279 42 I CA 0.393 61.474 61.300 -0.365 0.000 1.220 42 I CB 0.772 38.412 38.000 -0.599 0.000 1.027 42 I HN 0.045 nan 8.210 nan 0.000 0.428 43 G N 1.640 110.317 108.800 -0.205 0.000 2.164 43 G HA2 -0.088 3.871 3.960 -0.002 0.000 0.154 43 G HA3 -0.088 3.871 3.960 -0.002 0.000 0.154 43 G C -0.076 174.716 174.900 -0.180 0.000 1.014 43 G CA -0.511 44.493 45.100 -0.161 0.000 0.683 43 G HN 0.161 nan 8.290 nan 0.000 0.500 44 I N 1.843 122.284 120.570 -0.215 0.000 2.648 44 I HA 0.180 4.349 4.170 -0.002 0.000 0.284 44 I C 0.990 177.029 176.117 -0.131 0.000 1.153 44 I CA -0.020 61.142 61.300 -0.229 0.000 1.426 44 I CB 0.817 38.630 38.000 -0.312 0.000 1.381 44 I HN 0.081 nan 8.210 nan 0.000 0.571 45 D N 4.441 124.782 120.400 -0.097 0.000 2.201 45 D HA 0.048 4.687 4.640 -0.002 0.000 0.209 45 D C 0.284 176.567 176.300 -0.027 0.000 0.961 45 D CA 1.013 54.983 54.000 -0.049 0.000 0.861 45 D CB 0.673 41.457 40.800 -0.026 0.000 0.997 45 D HN 0.601 nan 8.370 nan 0.000 0.486 46 E N -0.118 120.062 120.200 -0.033 0.000 2.393 46 E HA 0.552 4.901 4.350 -0.002 0.000 0.273 46 E C -0.816 175.752 176.600 -0.053 0.000 0.918 46 E CA -0.611 55.782 56.400 -0.011 0.000 0.773 46 E CB 2.761 32.465 29.700 0.007 0.000 1.275 46 E HN -0.104 nan 8.360 nan 0.000 0.451 47 L N 1.151 122.353 121.223 -0.036 0.000 2.342 47 L HA 0.556 4.895 4.340 -0.002 0.000 0.271 47 L C -0.514 176.237 176.870 -0.198 0.000 1.008 47 L CA -0.724 54.004 54.840 -0.187 0.000 0.818 47 L CB 1.932 43.811 42.059 -0.300 0.000 1.296 47 L HN 0.580 nan 8.230 nan 0.000 0.427 48 S N 0.706 116.213 115.700 -0.322 0.000 2.557 48 S HA 0.719 5.188 4.470 -0.002 0.000 0.291 48 S C -1.056 173.369 174.600 -0.290 0.000 1.116 48 S CA -0.698 57.391 58.200 -0.185 0.000 0.992 48 S CB 1.216 64.409 63.200 -0.012 0.000 1.028 48 S HN 0.260 nan 8.310 nan 0.000 0.484 49 F N 2.170 122.269 119.950 0.249 0.000 2.427 49 F HA 0.487 5.012 4.527 -0.003 0.000 0.346 49 F C -0.099 175.875 175.800 0.289 0.000 1.120 49 F CA -0.789 57.353 58.000 0.236 0.000 1.033 49 F CB 1.127 40.240 39.000 0.188 0.000 1.126 49 F HN 0.668 nan 8.300 nan 0.000 0.462 50 W N 4.854 126.284 121.300 0.218 0.000 2.361 50 W HA 0.283 4.941 4.660 -0.003 0.000 0.314 50 W C -1.237 175.355 176.519 0.121 0.000 1.041 50 W CA -0.739 56.683 57.345 0.128 0.000 1.241 50 W CB 1.560 31.067 29.460 0.079 0.000 1.279 50 W HN 0.493 nan 8.180 nan 0.000 0.436 51 D N 5.067 125.326 120.400 -0.235 0.000 2.249 51 D HA 0.196 4.835 4.640 -0.002 0.000 0.246 51 D C 0.786 176.928 176.300 -0.263 0.000 1.114 51 D CA -0.156 53.738 54.000 -0.178 0.000 0.854 51 D CB 0.865 41.566 40.800 -0.165 0.000 1.132 51 D HN 0.413 nan 8.370 nan 0.000 0.461 52 I N 0.141 120.671 120.570 -0.065 0.000 3.856 52 I HA 0.307 4.475 4.170 -0.002 0.000 0.330 52 I C -0.053 176.066 176.117 0.003 0.000 1.546 52 I CA -0.582 60.710 61.300 -0.013 0.000 1.132 52 I CB 0.475 38.537 38.000 0.104 0.000 1.157 52 I HN 0.050 nan 8.210 nan 0.000 0.440 53 T N 2.961 117.504 114.554 -0.019 0.000 2.866 53 T HA 0.188 4.536 4.350 -0.002 0.000 0.293 53 T C 0.847 175.545 174.700 -0.004 0.000 1.005 53 T CA 0.458 62.553 62.100 -0.008 0.000 1.162 53 T CB 0.771 69.626 68.868 -0.021 0.000 0.968 53 T HN 0.512 nan 8.240 nan 0.000 0.530 54 A N 4.563 127.390 122.820 0.011 0.000 3.091 54 A HA 0.536 4.855 4.320 -0.002 0.000 0.264 54 A C 0.865 178.458 177.584 0.014 0.000 1.673 54 A CA -0.568 51.480 52.037 0.019 0.000 1.362 54 A CB -0.824 18.192 19.000 0.026 0.000 1.137 54 A HN 0.911 nan 8.150 nan 0.000 0.617 55 S N -1.589 114.117 115.700 0.010 0.000 3.639 55 S HA -0.200 4.269 4.470 -0.002 0.000 0.692 55 S C 1.167 175.770 174.600 0.006 0.000 2.071 55 S CA 0.612 58.818 58.200 0.010 0.000 2.168 55 S CB -0.759 62.453 63.200 0.020 0.000 0.330 55 S HN 1.788 nan 8.310 nan 0.000 1.393 56 V N -0.732 119.185 119.914 0.005 0.000 3.647 56 V HA 0.136 4.255 4.120 -0.002 0.000 0.279 56 V C 1.760 177.853 176.094 -0.002 0.000 1.314 56 V CA 0.954 63.257 62.300 0.005 0.000 1.125 56 V CB -0.307 31.521 31.823 0.008 0.000 0.907 56 V HN 0.734 nan 8.190 nan 0.000 0.434 57 E N 1.711 121.908 120.200 -0.004 0.000 2.273 57 E HA -0.267 4.082 4.350 -0.002 0.000 0.198 57 E C 1.772 178.362 176.600 -0.018 0.000 1.002 57 E CA 1.387 57.781 56.400 -0.010 0.000 0.828 57 E CB -0.260 29.434 29.700 -0.009 0.000 0.747 57 E HN 0.745 nan 8.360 nan 0.000 0.491 58 K N 1.193 121.581 120.400 -0.019 0.000 2.013 58 K HA -0.241 4.078 4.320 -0.002 0.000 0.225 58 K C 2.232 178.807 176.600 -0.042 0.000 1.056 58 K CA 1.970 58.236 56.287 -0.034 0.000 0.971 58 K CB -0.107 32.373 32.500 -0.034 0.000 0.731 58 K HN 0.018 nan 8.250 nan 0.000 0.450 59 R N 0.331 120.811 120.500 -0.033 0.000 2.117 59 R HA -0.175 4.164 4.340 -0.002 0.000 0.243 59 R C 2.508 178.787 176.300 -0.035 0.000 1.143 59 R CA 1.785 57.863 56.100 -0.036 0.000 0.968 59 R CB -0.196 30.090 30.300 -0.023 0.000 0.863 59 R HN 0.276 nan 8.270 nan 0.000 0.444 60 K N -0.015 120.369 120.400 -0.028 0.000 2.031 60 K HA -0.086 4.233 4.320 -0.002 0.000 0.205 60 K C 1.831 178.411 176.600 -0.033 0.000 1.049 60 K CA 1.704 57.975 56.287 -0.026 0.000 0.939 60 K CB 0.067 32.555 32.500 -0.019 0.000 0.717 60 K HN 0.069 nan 8.250 nan 0.000 0.438 61 T N 1.746 116.279 114.554 -0.036 0.000 2.652 61 T HA -0.192 4.156 4.350 -0.002 0.000 0.267 61 T C 1.888 176.554 174.700 -0.056 0.000 1.039 61 T CA 1.901 63.975 62.100 -0.043 0.000 1.153 61 T CB -0.174 68.669 68.868 -0.040 0.000 0.863 61 T HN 0.247 nan 8.240 nan 0.000 0.428 62 M N 0.403 119.968 119.600 -0.058 0.000 2.213 62 M HA 0.018 4.496 4.480 -0.002 0.000 0.263 62 M C 2.130 178.399 176.300 -0.051 0.000 1.062 62 M CA 1.381 56.644 55.300 -0.063 0.000 1.105 62 M CB -0.571 31.984 32.600 -0.074 0.000 1.385 62 M HN 0.192 nan 8.290 nan 0.000 0.417 63 L N -0.685 120.510 121.223 -0.047 0.000 2.240 63 L HA -0.115 4.224 4.340 -0.002 0.000 0.211 63 L C 2.051 178.900 176.870 -0.034 0.000 1.106 63 L CA 0.888 55.705 54.840 -0.037 0.000 0.793 63 L CB -0.358 41.680 42.059 -0.036 0.000 0.927 63 L HN 0.300 nan 8.230 nan 0.000 0.446 64 E N -0.262 119.912 120.200 -0.045 0.000 2.230 64 E HA -0.157 4.192 4.350 -0.002 0.000 0.192 64 E C 1.992 178.547 176.600 -0.076 0.000 0.987 64 E CA 0.379 56.749 56.400 -0.050 0.000 0.841 64 E CB 0.185 29.857 29.700 -0.046 0.000 0.783 64 E HN 0.222 nan 8.360 nan 0.000 0.481 65 L N 0.672 121.835 121.223 -0.100 0.000 2.044 65 L HA -0.124 4.215 4.340 -0.002 0.000 0.205 65 L C 2.394 179.161 176.870 -0.171 0.000 1.075 65 L CA 1.313 56.045 54.840 -0.180 0.000 0.747 65 L CB -0.375 41.544 42.059 -0.232 0.000 0.903 65 L HN 0.107 nan 8.230 nan 0.000 0.435 66 V N -3.432 116.464 119.914 -0.030 0.000 2.626 66 V HA -0.161 3.958 4.120 -0.002 0.000 0.252 66 V C 2.093 178.248 176.094 0.102 0.000 1.067 66 V CA 1.619 64.012 62.300 0.154 0.000 1.081 66 V CB -0.766 31.188 31.823 0.217 0.000 0.686 66 V HN 0.534 nan 8.190 nan 0.000 0.468 67 E N 0.493 120.702 120.200 0.015 0.000 2.107 67 E HA -0.166 4.183 4.350 -0.002 0.000 0.191 67 E C 2.148 178.731 176.600 -0.029 0.000 0.982 67 E CA 1.327 57.730 56.400 0.005 0.000 0.809 67 E CB -0.071 29.623 29.700 -0.009 0.000 0.756 67 E HN 0.658 nan 8.360 nan 0.000 0.459 68 K N 0.682 121.037 120.400 -0.075 0.000 2.243 68 K HA -0.025 4.293 4.320 -0.002 0.000 0.201 68 K C 1.952 178.464 176.600 -0.147 0.000 1.051 68 K CA 0.272 56.502 56.287 -0.096 0.000 0.970 68 K CB 0.437 32.878 32.500 -0.098 0.000 0.755 68 K HN -0.068 nan 8.250 nan 0.000 0.465 69 V N 1.068 120.833 119.914 -0.249 0.000 2.323 69 V HA -0.124 3.995 4.120 -0.002 0.000 0.244 69 V C 2.193 178.105 176.094 -0.302 0.000 1.041 69 V CA 1.853 63.913 62.300 -0.400 0.000 1.025 69 V CB -0.423 30.897 31.823 -0.837 0.000 0.656 69 V HN 0.364 nan 8.190 nan 0.000 0.451 70 A N -0.809 121.931 122.820 -0.134 0.000 2.248 70 A HA -0.165 4.154 4.320 -0.002 0.000 0.210 70 A C 2.099 179.703 177.584 0.033 0.000 1.174 70 A CA 1.362 53.452 52.037 0.088 0.000 0.750 70 A CB -0.424 18.725 19.000 0.247 0.000 0.780 70 A HN 0.642 nan 8.150 nan 0.000 0.478 71 E N -0.807 119.381 120.200 -0.020 0.000 2.033 71 E HA -0.101 4.248 4.350 -0.002 0.000 0.189 71 E C 1.575 178.164 176.600 -0.018 0.000 0.979 71 E CA 1.028 57.418 56.400 -0.016 0.000 0.802 71 E CB -0.005 29.677 29.700 -0.030 0.000 0.763 71 E HN 0.715 nan 8.360 nan 0.000 0.449 72 Q N -0.452 119.324 119.800 -0.041 0.000 2.194 72 Q HA 0.230 4.568 4.340 -0.002 0.000 0.214 72 Q C -0.774 175.209 176.000 -0.028 0.000 0.838 72 Q CA -0.225 55.559 55.803 -0.032 0.000 0.972 72 Q CB 1.109 29.826 28.738 -0.036 0.000 1.131 72 Q HN 0.094 nan 8.270 nan 0.000 0.498 73 I N 1.038 121.589 120.570 -0.032 0.000 2.545 73 I HA 0.077 4.246 4.170 -0.002 0.000 0.292 73 I C -0.146 175.994 176.117 0.039 0.000 1.040 73 I CA -0.373 60.921 61.300 -0.010 0.000 1.068 73 I CB 1.884 39.850 38.000 -0.057 0.000 1.251 73 I HN 0.035 nan 8.210 nan 0.000 0.424 74 D N 6.288 126.714 120.400 0.044 0.000 2.501 74 D HA 0.116 4.755 4.640 -0.002 0.000 0.224 74 D C 0.090 176.430 176.300 0.067 0.000 1.202 74 D CA -0.017 54.018 54.000 0.059 0.000 0.829 74 D CB 0.285 41.107 40.800 0.036 0.000 1.023 74 D HN 0.417 nan 8.370 nan 0.000 0.499 75 I N -2.345 118.273 120.570 0.080 0.000 2.664 75 I HA 0.575 4.744 4.170 -0.002 0.000 0.308 75 I C -2.683 173.530 176.117 0.160 0.000 0.984 75 I CA -2.487 58.863 61.300 0.083 0.000 1.213 75 I CB 0.782 38.811 38.000 0.047 0.000 1.379 75 I HN -0.389 nan 8.210 nan 0.000 0.501 76 P HA 0.258 nan 4.420 nan 0.000 0.272 76 P C -1.201 176.250 177.300 0.252 0.000 1.223 76 P CA 0.106 63.292 63.100 0.144 0.000 0.784 76 P CB 0.267 31.999 31.700 0.053 0.000 0.923 77 F N -1.758 118.219 119.950 0.046 0.000 2.631 77 F HA 0.721 5.246 4.527 -0.002 0.000 0.308 77 F C -1.171 174.677 175.800 0.080 0.000 1.097 77 F CA -0.765 57.273 58.000 0.064 0.000 0.952 77 F CB 1.234 40.346 39.000 0.188 0.000 1.307 77 F HN 0.033 nan 8.300 nan 0.000 0.450 78 T N 2.740 117.367 114.554 0.122 0.000 2.829 78 T HA 0.614 4.963 4.350 -0.002 0.000 0.280 78 T C -0.652 174.200 174.700 0.254 0.000 0.999 78 T CA -0.713 61.422 62.100 0.058 0.000 0.983 78 T CB 1.652 70.559 68.868 0.064 0.000 0.968 78 T HN 0.738 nan 8.240 nan 0.000 0.446 79 V N 0.609 120.620 119.914 0.160 0.000 2.483 79 V HA 1.024 5.143 4.120 -0.002 0.000 0.295 79 V C 0.338 176.504 176.094 0.119 0.000 1.035 79 V CA -0.563 61.859 62.300 0.203 0.000 0.896 79 V CB 1.020 32.903 31.823 0.100 0.000 0.986 79 V HN 1.064 nan 8.190 nan 0.000 0.447 80 G N 1.127 109.993 108.800 0.110 0.000 2.708 80 G HA2 0.814 4.773 3.960 -0.002 0.000 0.289 80 G HA3 0.814 4.773 3.960 -0.002 0.000 0.289 80 G C -0.151 174.320 174.900 -0.715 0.000 1.416 80 G CA -0.462 44.605 45.100 -0.055 0.000 0.829 80 G HN 2.000 nan 8.290 nan 0.000 0.480 81 G N -1.476 106.440 108.800 -1.474 0.000 3.017 81 G HA2 0.496 4.455 3.960 -0.002 0.000 0.680 81 G HA3 0.496 4.455 3.960 -0.002 0.000 0.680 81 G C 0.942 175.381 174.900 -0.768 0.000 1.179 81 G CA 0.751 44.821 45.100 -1.717 0.000 1.142 81 G HN 2.618 nan 8.290 nan 0.000 0.489 82 G N 0.378 108.826 108.800 -0.585 0.000 2.323 82 G HA2 -0.149 3.810 3.960 -0.002 0.000 0.292 82 G HA3 -0.149 3.810 3.960 -0.002 0.000 0.292 82 G C 0.405 174.830 174.900 -0.791 0.000 1.040 82 G CA 0.529 45.263 45.100 -0.610 0.000 0.942 82 G HN 1.657 nan 8.290 nan 0.000 0.506 83 I N -0.041 120.190 120.570 -0.565 0.000 2.291 83 I HA 0.322 4.491 4.170 -0.002 0.000 0.292 83 I C 1.184 177.126 176.117 -0.291 0.000 1.064 83 I CA -0.627 60.456 61.300 -0.361 0.000 1.269 83 I CB 0.705 38.595 38.000 -0.184 0.000 1.418 83 I HN 0.274 nan 8.210 nan 0.000 0.485 84 H N 2.607 121.682 119.070 0.010 0.000 2.750 84 H HA 0.126 4.681 4.556 -0.002 0.000 0.263 84 H C -0.522 174.844 175.328 0.063 0.000 0.964 84 H CA -0.272 55.798 56.048 0.037 0.000 1.205 84 H CB 0.473 30.256 29.762 0.036 0.000 1.454 84 H HN 0.676 nan 8.280 nan 0.000 0.503 85 D N -1.799 118.694 120.400 0.156 0.000 2.610 85 D HA 0.012 4.651 4.640 -0.002 0.000 0.271 85 D C 0.394 176.793 176.300 0.166 0.000 1.174 85 D CA -0.892 53.208 54.000 0.167 0.000 0.949 85 D CB 0.246 41.142 40.800 0.160 0.000 1.430 85 D HN -0.072 nan 8.370 nan 0.000 0.467 86 F N 0.743 120.740 119.950 0.079 0.000 2.171 86 F HA -0.108 4.417 4.527 -0.002 0.000 0.300 86 F C 1.790 177.647 175.800 0.096 0.000 1.090 86 F CA 1.556 59.614 58.000 0.095 0.000 1.293 86 F CB 0.056 39.115 39.000 0.098 0.000 1.013 86 F HN 0.258 nan 8.300 nan 0.000 0.486 87 E N -0.185 120.014 120.200 -0.002 0.000 2.106 87 E HA -0.131 4.217 4.350 -0.002 0.000 0.192 87 E C 2.217 178.733 176.600 -0.140 0.000 0.984 87 E CA 1.652 57.991 56.400 -0.101 0.000 0.806 87 E CB -1.098 28.642 29.700 0.067 0.000 0.750 87 E HN 0.402 nan 8.360 nan 0.000 0.458 88 T N 1.757 116.263 114.554 -0.080 0.000 2.674 88 T HA -0.090 4.258 4.350 -0.002 0.000 0.265 88 T C 2.073 176.680 174.700 -0.154 0.000 1.039 88 T CA 1.663 63.709 62.100 -0.090 0.000 1.150 88 T CB -0.298 68.537 68.868 -0.055 0.000 0.864 88 T HN 0.305 nan 8.240 nan 0.000 0.427 89 A N 1.023 123.738 122.820 -0.175 0.000 1.908 89 A HA -0.112 4.207 4.320 -0.002 0.000 0.218 89 A C 2.582 179.941 177.584 -0.374 0.000 1.181 89 A CA 2.144 54.047 52.037 -0.223 0.000 0.627 89 A CB -1.117 17.803 19.000 -0.133 0.000 0.818 89 A HN 0.433 nan 8.150 nan 0.000 0.445 90 S N -0.734 114.683 115.700 -0.472 0.000 2.359 90 S HA -0.204 4.264 4.470 -0.002 0.000 0.224 90 S C 1.969 176.402 174.600 -0.278 0.000 1.035 90 S CA 1.734 59.676 58.200 -0.430 0.000 1.018 90 S CB -0.351 62.539 63.200 -0.516 0.000 0.876 90 S HN 0.663 nan 8.310 nan 0.000 0.448 91 E N 0.476 120.554 120.200 -0.204 0.000 2.051 91 E HA -0.110 4.238 4.350 -0.002 0.000 0.192 91 E C 2.198 178.711 176.600 -0.146 0.000 0.991 91 E CA 1.254 57.577 56.400 -0.129 0.000 0.799 91 E CB -0.291 29.356 29.700 -0.089 0.000 0.748 91 E HN 0.463 nan 8.360 nan 0.000 0.449 92 L N 0.740 121.860 121.223 -0.173 0.000 2.013 92 L HA -0.251 4.088 4.340 -0.002 0.000 0.212 92 L C 2.475 179.220 176.870 -0.208 0.000 1.073 92 L CA 1.132 55.876 54.840 -0.159 0.000 0.753 92 L CB -0.405 41.562 42.059 -0.153 0.000 0.890 92 L HN 0.199 nan 8.230 nan 0.000 0.432 93 I N -0.426 119.937 120.570 -0.345 0.000 2.163 93 I HA -0.319 3.849 4.170 -0.002 0.000 0.240 93 I C 2.359 178.313 176.117 -0.270 0.000 1.081 93 I CA 1.308 62.347 61.300 -0.436 0.000 1.353 93 I CB -0.274 37.182 38.000 -0.907 0.000 1.054 93 I HN 0.201 nan 8.210 nan 0.000 0.407 94 L N 0.102 121.201 121.223 -0.208 0.000 2.265 94 L HA -0.179 4.159 4.340 -0.002 0.000 0.215 94 L C 2.265 179.114 176.870 -0.035 0.000 1.117 94 L CA 0.940 55.749 54.840 -0.052 0.000 0.782 94 L CB -0.559 41.510 42.059 0.018 0.000 0.914 94 L HN 0.188 nan 8.230 nan 0.000 0.441 95 R N -0.093 120.373 120.500 -0.056 0.000 2.313 95 R HA 0.100 4.438 4.340 -0.002 0.000 0.199 95 R C 1.192 177.501 176.300 0.015 0.000 0.958 95 R CA 0.754 56.843 56.100 -0.019 0.000 1.047 95 R CB 0.197 30.483 30.300 -0.024 0.000 0.955 95 R HN 0.370 nan 8.270 nan 0.000 0.481 96 G N -2.239 106.560 108.800 -0.003 0.000 2.234 96 G HA2 -0.089 3.870 3.960 -0.002 0.000 0.153 96 G HA3 -0.089 3.870 3.960 -0.002 0.000 0.153 96 G C -0.038 174.862 174.900 -0.000 0.000 1.013 96 G CA -0.274 44.860 45.100 0.056 0.000 0.712 96 G HN 0.420 nan 8.290 nan 0.000 0.491 97 A N 0.183 122.879 122.820 -0.206 0.000 2.302 97 A HA 0.667 4.986 4.320 -0.002 0.000 0.285 97 A C 0.953 178.222 177.584 -0.524 0.000 1.105 97 A CA 0.435 52.081 52.037 -0.653 0.000 0.816 97 A CB 0.620 19.344 19.000 -0.459 0.000 1.067 97 A HN 0.069 nan 8.150 nan 0.000 0.489 98 D N 0.512 120.525 120.400 -0.644 0.000 2.269 98 D HA 0.079 4.718 4.640 -0.002 0.000 0.220 98 D C 0.019 176.174 176.300 -0.242 0.000 0.962 98 D CA 1.283 55.085 54.000 -0.330 0.000 0.884 98 D CB 0.231 40.883 40.800 -0.247 0.000 1.023 98 D HN 0.578 nan 8.370 nan 0.000 0.484 99 K N 0.463 120.711 120.400 -0.252 0.000 2.426 99 K HA 0.484 4.803 4.320 -0.002 0.000 0.251 99 K C -0.737 175.782 176.600 -0.135 0.000 0.941 99 K CA -0.814 55.386 56.287 -0.144 0.000 0.808 99 K CB 3.453 35.910 32.500 -0.073 0.000 1.265 99 K HN -0.198 nan 8.250 nan 0.000 0.432 100 V N -1.666 118.195 119.914 -0.088 0.000 2.547 100 V HA 0.468 4.587 4.120 -0.002 0.000 0.299 100 V C -0.419 175.697 176.094 0.037 0.000 1.040 100 V CA -0.725 61.548 62.300 -0.045 0.000 0.913 100 V CB 1.576 33.353 31.823 -0.078 0.000 0.992 100 V HN 0.817 nan 8.190 nan 0.000 0.449 101 E N 3.535 123.796 120.200 0.101 0.000 2.081 101 E HA 0.586 4.935 4.350 -0.002 0.000 0.276 101 E C -0.557 176.170 176.600 0.213 0.000 0.950 101 E CA -0.638 55.885 56.400 0.205 0.000 0.776 101 E CB 1.294 31.207 29.700 0.354 0.000 1.094 101 E HN 0.860 nan 8.360 nan 0.000 0.402 102 I N 1.775 122.461 120.570 0.194 0.000 2.750 102 I HA 0.612 4.781 4.170 -0.002 0.000 0.308 102 I C -0.130 176.145 176.117 0.263 0.000 1.016 102 I CA -0.586 60.826 61.300 0.187 0.000 1.098 102 I CB 1.871 39.953 38.000 0.137 0.000 1.279 102 I HN 0.427 nan 8.210 nan 0.000 0.454 103 N N 1.514 120.364 118.700 0.250 0.000 2.996 103 N HA 0.029 4.768 4.740 -0.002 0.000 0.319 103 N C 1.143 176.753 175.510 0.167 0.000 1.045 103 N CA 1.122 54.333 53.050 0.268 0.000 1.512 103 N CB 0.006 38.663 38.487 0.284 0.000 0.896 103 N HN 0.699 nan 8.380 nan 0.000 1.366 104 T N 0.880 115.468 114.554 0.056 0.000 2.759 104 T HA 0.029 4.377 4.350 -0.002 0.000 0.269 104 T C 1.659 176.352 174.700 -0.013 0.000 1.042 104 T CA 1.726 63.755 62.100 -0.119 0.000 1.140 104 T CB -0.573 68.047 68.868 -0.413 0.000 0.864 104 T HN 0.492 nan 8.240 nan 0.000 0.455 105 A N 0.956 123.835 122.820 0.099 0.000 2.014 105 A HA 0.346 4.665 4.320 -0.002 0.000 0.218 105 A C 2.535 180.214 177.584 0.157 0.000 1.163 105 A CA 1.442 53.569 52.037 0.151 0.000 0.652 105 A CB -0.744 18.364 19.000 0.181 0.000 0.808 105 A HN 0.500 nan 8.150 nan 0.000 0.449 106 A N -0.233 122.708 122.820 0.201 0.000 1.854 106 A HA 0.059 4.378 4.320 -0.002 0.000 0.214 106 A C 2.108 179.904 177.584 0.354 0.000 1.192 106 A CA 1.602 53.829 52.037 0.317 0.000 0.611 106 A CB -0.937 18.312 19.000 0.415 0.000 0.832 106 A HN 0.532 nan 8.150 nan 0.000 0.442 107 V N -0.154 119.846 119.914 0.143 0.000 2.594 107 V HA -0.218 3.901 4.120 -0.002 0.000 0.253 107 V C 2.130 178.117 176.094 -0.178 0.000 1.069 107 V CA 2.239 64.341 62.300 -0.328 0.000 1.082 107 V CB -0.926 30.608 31.823 -0.481 0.000 0.680 107 V HN 0.602 nan 8.190 nan 0.000 0.469 108 E N 0.149 120.330 120.200 -0.031 0.000 2.099 108 E HA 0.038 4.387 4.350 -0.002 0.000 0.191 108 E C 1.007 177.640 176.600 0.056 0.000 0.962 108 E CA 0.360 56.764 56.400 0.006 0.000 0.826 108 E CB 0.153 29.869 29.700 0.027 0.000 0.788 108 E HN 0.476 nan 8.360 nan 0.000 0.461 109 N N 0.611 119.369 118.700 0.096 0.000 2.898 109 N HA 0.138 4.876 4.740 -0.002 0.000 0.245 109 N C -2.387 173.222 175.510 0.164 0.000 1.185 109 N CA -2.156 50.964 53.050 0.116 0.000 0.879 109 N CB 1.110 39.664 38.487 0.112 0.000 1.157 109 N HN -0.152 nan 8.380 nan 0.000 0.503 110 P HA 0.039 nan 4.420 nan 0.000 0.236 110 P C 1.112 178.506 177.300 0.156 0.000 1.177 110 P CA 0.443 63.699 63.100 0.260 0.000 0.773 110 P CB 0.483 32.397 31.700 0.355 0.000 0.878 111 S N -0.512 115.259 115.700 0.119 0.000 2.447 111 S HA -0.089 4.380 4.470 -0.002 0.000 0.233 111 S C 1.633 176.284 174.600 0.084 0.000 1.006 111 S CA 0.443 58.691 58.200 0.079 0.000 0.957 111 S CB -0.942 62.293 63.200 0.059 0.000 0.773 111 S HN 0.001 nan 8.310 nan 0.000 0.507 112 L N 1.763 123.057 121.223 0.118 0.000 2.079 112 L HA -0.042 4.297 4.340 -0.002 0.000 0.210 112 L C 1.782 178.740 176.870 0.146 0.000 1.081 112 L CA 1.681 56.608 54.840 0.145 0.000 0.752 112 L CB -0.583 41.574 42.059 0.163 0.000 0.896 112 L HN 0.363 nan 8.230 nan 0.000 0.433 113 I N -1.151 119.494 120.570 0.124 0.000 2.163 113 I HA -0.331 3.838 4.170 -0.002 0.000 0.243 113 I C 2.202 178.367 176.117 0.080 0.000 1.085 113 I CA 1.875 63.232 61.300 0.095 0.000 1.347 113 I CB -0.938 37.093 38.000 0.052 0.000 1.044 113 I HN 0.270 nan 8.210 nan 0.000 0.408 114 T N -0.060 114.529 114.554 0.058 0.000 2.746 114 T HA -0.208 4.141 4.350 -0.002 0.000 0.267 114 T C 1.868 176.582 174.700 0.024 0.000 1.039 114 T CA 1.272 63.391 62.100 0.031 0.000 1.142 114 T CB -0.347 68.531 68.868 0.015 0.000 0.866 114 T HN 0.395 nan 8.240 nan 0.000 0.444 115 Q N 0.447 120.261 119.800 0.023 0.000 2.030 115 Q HA -0.039 4.300 4.340 -0.002 0.000 0.204 115 Q C 2.414 178.447 176.000 0.056 0.000 0.986 115 Q CA 1.421 57.191 55.803 -0.055 0.000 0.843 115 Q CB -0.464 28.216 28.738 -0.097 0.000 0.904 115 Q HN 0.507 nan 8.270 nan 0.000 0.420 116 I N 0.670 121.418 120.570 0.296 0.000 2.127 116 I HA -0.318 3.851 4.170 -0.002 0.000 0.241 116 I C 2.482 178.803 176.117 0.339 0.000 1.075 116 I CA 1.089 62.684 61.300 0.491 0.000 1.334 116 I CB -0.538 37.678 38.000 0.360 0.000 1.040 116 I HN 0.196 nan 8.210 nan 0.000 0.405 117 A N 0.125 123.057 122.820 0.187 0.000 1.908 117 A HA -0.287 4.032 4.320 -0.002 0.000 0.218 117 A C 2.229 179.857 177.584 0.072 0.000 1.181 117 A CA 1.778 53.888 52.037 0.121 0.000 0.627 117 A CB -0.720 18.320 19.000 0.067 0.000 0.818 117 A HN 0.527 nan 8.150 nan 0.000 0.445 118 Q N -1.411 118.405 119.800 0.026 0.000 2.364 118 Q HA -0.079 4.260 4.340 -0.002 0.000 0.207 118 Q C 1.695 177.647 176.000 -0.081 0.000 0.970 118 Q CA 1.583 57.365 55.803 -0.035 0.000 0.888 118 Q CB -0.078 28.618 28.738 -0.070 0.000 0.951 118 Q HN 0.683 nan 8.270 nan 0.000 0.469 119 T N -1.071 113.421 114.554 -0.103 0.000 3.046 119 T HA 0.082 4.431 4.350 -0.002 0.000 0.242 119 T C 0.543 174.984 174.700 -0.432 0.000 1.018 119 T CA 0.420 62.321 62.100 -0.332 0.000 1.131 119 T CB 0.188 68.781 68.868 -0.459 0.000 0.904 119 T HN 0.126 nan 8.240 nan 0.000 0.459 120 F N 1.252 121.259 119.950 0.095 0.000 2.661 120 F HA 0.525 5.051 4.527 -0.002 0.000 0.306 120 F C 1.344 177.162 175.800 0.030 0.000 1.094 120 F CA -0.348 57.684 58.000 0.055 0.000 1.254 120 F CB 0.193 39.220 39.000 0.045 0.000 1.040 120 F HN 0.249 nan 8.300 nan 0.000 0.562 121 G N 0.695 109.579 108.800 0.140 0.000 2.716 121 G HA2 -0.191 3.767 3.960 -0.002 0.000 0.686 121 G HA3 -0.191 3.767 3.960 -0.002 0.000 0.686 121 G C 0.681 175.640 174.900 0.097 0.000 1.337 121 G CA -0.193 44.962 45.100 0.091 0.000 0.829 121 G HN 0.387 nan 8.290 nan 0.000 0.599 122 S N -0.480 115.253 115.700 0.056 0.000 2.522 122 S HA -0.058 4.411 4.470 -0.002 0.000 0.227 122 S C 1.915 176.534 174.600 0.033 0.000 0.986 122 S CA 1.559 59.785 58.200 0.044 0.000 0.929 122 S CB 0.018 63.230 63.200 0.019 0.000 0.769 122 S HN 0.842 nan 8.310 nan 0.000 0.529 123 Q N 1.692 121.511 119.800 0.032 0.000 2.368 123 Q HA 0.189 4.528 4.340 -0.002 0.000 0.210 123 Q C 1.866 177.875 176.000 0.014 0.000 0.982 123 Q CA 1.361 57.175 55.803 0.018 0.000 0.884 123 Q CB -0.636 28.112 28.738 0.017 0.000 0.933 123 Q HN 0.779 nan 8.270 nan 0.000 0.460 124 A N -0.098 122.742 122.820 0.034 0.000 2.348 124 A HA 0.264 4.583 4.320 -0.002 0.000 0.224 124 A C 0.169 177.759 177.584 0.011 0.000 1.227 124 A CA -0.291 51.750 52.037 0.007 0.000 0.885 124 A CB 0.673 19.687 19.000 0.023 0.000 0.933 124 A HN 0.121 nan 8.150 nan 0.000 0.506 125 V N 1.451 121.386 119.914 0.035 0.000 2.333 125 V HA 0.357 4.475 4.120 -0.002 0.000 0.274 125 V C -0.443 175.667 176.094 0.027 0.000 1.028 125 V CA -0.614 61.711 62.300 0.042 0.000 0.851 125 V CB 0.991 32.848 31.823 0.057 0.000 1.000 125 V HN 0.065 nan 8.190 nan 0.000 0.456 126 V N 5.659 125.596 119.914 0.039 0.000 2.394 126 V HA 0.415 4.534 4.120 -0.002 0.000 0.282 126 V C 0.064 176.208 176.094 0.083 0.000 1.031 126 V CA -0.554 61.772 62.300 0.043 0.000 0.881 126 V CB 1.877 33.731 31.823 0.053 0.000 0.982 126 V HN 0.617 nan 8.190 nan 0.000 0.451 127 V N 5.356 125.307 119.914 0.061 0.000 2.370 127 V HA 0.310 4.429 4.120 -0.002 0.000 0.279 127 V C -0.591 175.582 176.094 0.131 0.000 1.029 127 V CA -0.693 61.674 62.300 0.112 0.000 0.870 127 V CB 1.316 33.165 31.823 0.044 0.000 0.984 127 V HN 0.779 nan 8.190 nan 0.000 0.451 128 Y N 5.890 126.253 120.300 0.105 0.000 2.336 128 Y HA 0.549 5.098 4.550 -0.002 0.000 0.335 128 Y C 0.073 176.062 175.900 0.149 0.000 1.046 128 Y CA -0.252 57.896 58.100 0.081 0.000 1.198 128 Y CB 0.817 39.293 38.460 0.026 0.000 1.182 128 Y HN 0.512 nan 8.280 nan 0.000 0.502 129 I N 6.501 127.148 120.570 0.129 0.000 2.382 129 I HA 0.450 4.619 4.170 -0.002 0.000 0.286 129 I C -0.341 175.911 176.117 0.226 0.000 1.002 129 I CA -0.747 60.719 61.300 0.276 0.000 1.135 129 I CB 1.337 39.485 38.000 0.246 0.000 1.288 129 I HN 0.667 nan 8.210 nan 0.000 0.448 130 A N 5.412 128.459 122.820 0.378 0.000 2.309 130 A HA 0.907 5.225 4.320 -0.002 0.000 0.298 130 A C -0.200 177.536 177.584 0.253 0.000 1.165 130 A CA -0.256 51.969 52.037 0.314 0.000 0.821 130 A CB 0.884 20.064 19.000 0.299 0.000 1.102 130 A HN 0.842 nan 8.150 nan 0.000 0.500 131 A N 2.160 125.073 122.820 0.154 0.000 2.572 131 A HA 0.797 5.116 4.320 -0.002 0.000 0.295 131 A C -0.643 176.960 177.584 0.031 0.000 1.072 131 A CA -0.639 51.508 52.037 0.184 0.000 0.691 131 A CB 1.461 20.591 19.000 0.217 0.000 1.291 131 A HN 0.920 nan 8.150 nan 0.000 0.404 132 K N 0.914 121.335 120.400 0.035 0.000 2.502 132 K HA 0.511 4.830 4.320 -0.002 0.000 0.257 132 K C -0.958 175.650 176.600 0.012 0.000 0.938 132 K CA -0.699 55.519 56.287 -0.115 0.000 0.819 132 K CB 1.736 33.891 32.500 -0.574 0.000 1.333 132 K HN 0.772 nan 8.250 nan 0.000 0.434 133 R N 1.744 122.176 120.500 -0.113 0.000 2.370 133 R HA 0.238 4.577 4.340 -0.002 0.000 0.309 133 R C -0.785 175.444 176.300 -0.120 0.000 1.059 133 R CA -0.304 55.637 56.100 -0.264 0.000 0.981 133 R CB 0.827 30.910 30.300 -0.362 0.000 0.972 133 R HN 0.184 nan 8.270 nan 0.000 0.437 134 V N 4.199 124.061 119.914 -0.087 0.000 2.409 134 V HA 0.103 4.222 4.120 -0.002 0.000 0.290 134 V C -0.078 175.979 176.094 -0.061 0.000 1.017 134 V CA -0.592 61.698 62.300 -0.017 0.000 0.841 134 V CB 1.520 33.392 31.823 0.081 0.000 1.003 134 V HN 0.899 nan 8.190 nan 0.000 0.426 135 D N 3.932 124.294 120.400 -0.062 0.000 3.059 135 D HA -0.214 4.424 4.640 -0.002 0.000 0.213 135 D C 1.205 177.453 176.300 -0.087 0.000 1.144 135 D CA 2.004 55.967 54.000 -0.060 0.000 0.975 135 D CB -1.084 39.694 40.800 -0.037 0.000 1.125 135 D HN 1.429 nan 8.370 nan 0.000 0.412 136 G N -0.702 108.012 108.800 -0.142 0.000 2.183 136 G HA2 -0.167 3.791 3.960 -0.002 0.000 0.168 136 G HA3 -0.167 3.791 3.960 -0.002 0.000 0.168 136 G C -0.247 174.506 174.900 -0.245 0.000 1.008 136 G CA -0.010 44.981 45.100 -0.181 0.000 0.677 136 G HN 0.265 nan 8.290 nan 0.000 0.498 137 E N -0.411 119.635 120.200 -0.256 0.000 2.293 137 E HA 0.520 4.869 4.350 -0.002 0.000 0.270 137 E C -0.874 175.544 176.600 -0.303 0.000 0.879 137 E CA -0.874 55.375 56.400 -0.251 0.000 0.756 137 E CB 1.383 31.038 29.700 -0.075 0.000 1.208 137 E HN 0.055 nan 8.360 nan 0.000 0.428 138 F N 2.427 122.261 119.950 -0.193 0.000 2.502 138 F HA 0.136 4.662 4.527 -0.002 0.000 0.371 138 F C 0.725 176.538 175.800 0.021 0.000 1.083 138 F CA 0.137 58.064 58.000 -0.123 0.000 1.174 138 F CB 0.251 39.091 39.000 -0.267 0.000 1.096 138 F HN 0.096 nan 8.300 nan 0.000 0.545 139 M N 3.375 123.136 119.600 0.269 0.000 2.578 139 M HA 0.398 4.876 4.480 -0.002 0.000 0.321 139 M C -0.479 176.036 176.300 0.357 0.000 1.182 139 M CA -1.085 54.364 55.300 0.249 0.000 0.965 139 M CB 1.716 34.420 32.600 0.172 0.000 1.694 139 M HN 0.089 nan 8.290 nan 0.000 0.461 140 V N 2.582 122.614 119.914 0.197 0.000 2.649 140 V HA 0.364 4.483 4.120 -0.002 0.000 0.292 140 V C -0.647 175.539 176.094 0.152 0.000 1.055 140 V CA -0.065 62.359 62.300 0.206 0.000 1.023 140 V CB 0.720 32.548 31.823 0.009 0.000 0.992 140 V HN 0.581 nan 8.190 nan 0.000 0.480 141 F N 1.894 121.869 119.950 0.042 0.000 2.563 141 F HA 0.702 5.228 4.527 -0.002 0.000 0.316 141 F C 0.546 176.370 175.800 0.040 0.000 1.076 141 F CA -0.525 57.500 58.000 0.042 0.000 0.921 141 F CB 2.303 41.338 39.000 0.058 0.000 1.209 141 F HN 0.621 nan 8.300 nan 0.000 0.462 142 T N -2.550 112.111 114.554 0.178 0.000 2.724 142 T HA 0.507 4.855 4.350 -0.002 0.000 0.274 142 T C -1.134 173.683 174.700 0.196 0.000 0.984 142 T CA -0.950 61.204 62.100 0.089 0.000 1.024 142 T CB 0.603 69.420 68.868 -0.084 0.000 1.320 142 T HN 0.419 nan 8.240 nan 0.000 0.555 143 Y N 0.477 120.853 120.300 0.126 0.000 2.976 143 Y HA -0.149 4.400 4.550 -0.002 0.000 0.184 143 Y C 1.322 177.297 175.900 0.126 0.000 1.493 143 Y CA 0.763 58.939 58.100 0.126 0.000 0.851 143 Y CB -2.610 35.907 38.460 0.094 0.000 1.355 143 Y HN 0.982 nan 8.280 nan 0.000 0.382 144 S N -0.587 115.237 115.700 0.207 0.000 3.445 144 S HA -0.193 4.276 4.470 -0.002 0.000 0.319 144 S C 1.375 176.040 174.600 0.108 0.000 1.209 144 S CA 1.667 59.947 58.200 0.134 0.000 0.934 144 S CB -1.392 61.901 63.200 0.155 0.000 0.999 144 S HN 2.360 nan 8.310 nan 0.000 0.582 145 G N 0.089 108.989 108.800 0.165 0.000 2.225 145 G HA2 -0.280 3.678 3.960 -0.002 0.000 0.264 145 G HA3 -0.280 3.678 3.960 -0.002 0.000 0.264 145 G C 0.050 175.095 174.900 0.240 0.000 1.060 145 G CA 0.650 45.873 45.100 0.204 0.000 0.833 145 G HN 0.706 nan 8.290 nan 0.000 0.498 146 E N -0.941 119.436 120.200 0.295 0.000 2.489 146 E HA 0.246 4.595 4.350 -0.002 0.000 0.204 146 E C 0.852 177.655 176.600 0.338 0.000 1.006 146 E CA 0.113 56.678 56.400 0.276 0.000 0.936 146 E CB 0.781 30.579 29.700 0.163 0.000 1.002 146 E HN 0.362 nan 8.360 nan 0.000 0.488 147 K N 1.855 122.457 120.400 0.336 0.000 2.521 147 K HA 0.206 4.525 4.320 -0.002 0.000 0.248 147 K C -0.942 175.504 176.600 -0.257 0.000 0.978 147 K CA -0.598 55.743 56.287 0.090 0.000 0.947 147 K CB 0.591 33.189 32.500 0.164 0.000 1.165 147 K HN -0.129 nan 8.250 nan 0.000 0.445 148 N N 2.407 120.716 118.700 -0.653 0.000 2.406 148 N HA -0.062 4.677 4.740 -0.002 0.000 0.274 148 N C 0.901 176.114 175.510 -0.496 0.000 1.249 148 N CA 0.333 52.718 53.050 -1.108 0.000 0.951 148 N CB 0.878 38.820 38.487 -0.909 0.000 1.241 148 N HN 0.641 nan 8.380 nan 0.000 0.485 149 T N 0.882 115.194 114.554 -0.403 0.000 2.849 149 T HA -0.024 4.325 4.350 -0.002 0.000 0.270 149 T C 1.451 176.037 174.700 -0.190 0.000 1.066 149 T CA 1.147 63.107 62.100 -0.232 0.000 1.130 149 T CB -0.458 68.272 68.868 -0.231 0.000 0.864 149 T HN 0.626 nan 8.240 nan 0.000 0.481 150 G N 1.240 109.919 108.800 -0.202 0.000 2.176 150 G HA2 -0.212 3.746 3.960 -0.002 0.000 0.253 150 G HA3 -0.212 3.746 3.960 -0.002 0.000 0.253 150 G C 0.066 174.922 174.900 -0.075 0.000 0.979 150 G CA 0.051 45.077 45.100 -0.122 0.000 0.641 150 G HN 0.700 nan 8.290 nan 0.000 0.530 151 I N 1.763 122.277 120.570 -0.093 0.000 2.416 151 I HA 0.359 4.528 4.170 -0.002 0.000 0.288 151 I C 1.166 177.306 176.117 0.038 0.000 1.051 151 I CA -0.726 60.549 61.300 -0.042 0.000 1.375 151 I CB 0.898 38.818 38.000 -0.133 0.000 1.407 151 I HN -0.000 nan 8.210 nan 0.000 0.516 152 L N 5.693 126.975 121.223 0.097 0.000 2.461 152 L HA -0.005 4.334 4.340 -0.002 0.000 0.272 152 L C 1.252 178.271 176.870 0.248 0.000 1.197 152 L CA -0.228 54.711 54.840 0.164 0.000 0.836 152 L CB 0.468 42.626 42.059 0.166 0.000 1.105 152 L HN 0.599 nan 8.230 nan 0.000 0.477 153 L N 3.023 124.427 121.223 0.301 0.000 2.046 153 L HA -0.158 4.181 4.340 -0.002 0.000 0.208 153 L C 2.703 179.789 176.870 0.359 0.000 1.077 153 L CA 1.706 56.756 54.840 0.350 0.000 0.747 153 L CB -0.679 41.575 42.059 0.325 0.000 0.896 153 L HN 0.729 nan 8.230 nan 0.000 0.432 154 R N -1.348 119.406 120.500 0.424 0.000 2.152 154 R HA -0.106 4.233 4.340 -0.002 0.000 0.232 154 R C 1.391 177.792 176.300 0.167 0.000 1.117 154 R CA 1.547 57.810 56.100 0.271 0.000 0.981 154 R CB -0.815 29.652 30.300 0.279 0.000 0.870 154 R HN 0.365 nan 8.270 nan 0.000 0.451 155 D N 0.225 120.753 120.400 0.212 0.000 2.183 155 D HA -0.140 4.498 4.640 -0.002 0.000 0.205 155 D C 1.534 177.987 176.300 0.254 0.000 0.962 155 D CA 0.779 54.894 54.000 0.191 0.000 0.849 155 D CB -0.334 40.578 40.800 0.187 0.000 0.978 155 D HN 0.385 nan 8.370 nan 0.000 0.488 156 W N 1.938 123.278 121.300 0.065 0.000 2.409 156 W HA -0.157 4.502 4.660 -0.002 0.000 0.299 156 W C 1.793 178.337 176.519 0.040 0.000 1.203 156 W CA 0.536 57.915 57.345 0.056 0.000 1.298 156 W CB 0.131 29.633 29.460 0.070 0.000 1.127 156 W HN -0.245 nan 8.180 nan 0.000 0.528 157 V N 1.083 120.978 119.914 -0.032 0.000 2.252 157 V HA -0.376 3.743 4.120 -0.002 0.000 0.249 157 V C 2.150 178.131 176.094 -0.188 0.000 1.056 157 V CA 2.046 64.248 62.300 -0.164 0.000 1.022 157 V CB -1.475 30.312 31.823 -0.061 0.000 0.641 157 V HN 0.088 nan 8.190 nan 0.000 0.445 158 V N -0.194 119.663 119.914 -0.095 0.000 2.295 158 V HA -0.264 3.855 4.120 -0.002 0.000 0.246 158 V C 2.567 178.596 176.094 -0.108 0.000 1.049 158 V CA 2.292 64.543 62.300 -0.082 0.000 1.024 158 V CB -0.633 31.172 31.823 -0.030 0.000 0.648 158 V HN 0.625 nan 8.190 nan 0.000 0.447 159 E N 0.284 120.423 120.200 -0.102 0.000 2.085 159 E HA -0.187 4.162 4.350 -0.002 0.000 0.194 159 E C 2.069 178.486 176.600 -0.305 0.000 0.994 159 E CA 1.687 58.015 56.400 -0.120 0.000 0.801 159 E CB -0.489 29.246 29.700 0.059 0.000 0.743 159 E HN 0.315 nan 8.360 nan 0.000 0.453 160 V N 0.880 120.442 119.914 -0.586 0.000 2.332 160 V HA -0.258 3.861 4.120 -0.002 0.000 0.248 160 V C 2.447 178.369 176.094 -0.286 0.000 1.055 160 V CA 2.278 64.225 62.300 -0.587 0.000 1.038 160 V CB -0.547 30.805 31.823 -0.785 0.000 0.651 160 V HN 0.428 nan 8.190 nan 0.000 0.450 161 E N -0.150 119.915 120.200 -0.224 0.000 2.118 161 E HA -0.278 4.070 4.350 -0.002 0.000 0.195 161 E C 2.351 178.891 176.600 -0.101 0.000 0.992 161 E CA 1.360 57.678 56.400 -0.137 0.000 0.804 161 E CB -0.091 29.540 29.700 -0.115 0.000 0.741 161 E HN 0.479 nan 8.360 nan 0.000 0.458 162 K N 0.099 120.439 120.400 -0.100 0.000 2.148 162 K HA -0.101 4.218 4.320 -0.002 0.000 0.204 162 K C 2.034 178.604 176.600 -0.050 0.000 1.050 162 K CA 0.642 56.892 56.287 -0.062 0.000 0.942 162 K CB 0.142 32.613 32.500 -0.048 0.000 0.724 162 K HN 0.003 nan 8.250 nan 0.000 0.446 163 R N -0.753 119.706 120.500 -0.068 0.000 2.235 163 R HA -0.025 4.314 4.340 -0.002 0.000 0.213 163 R C 1.127 177.411 176.300 -0.026 0.000 1.059 163 R CA 1.016 57.093 56.100 -0.037 0.000 0.997 163 R CB -0.104 30.172 30.300 -0.039 0.000 0.884 163 R HN 0.492 nan 8.270 nan 0.000 0.462 164 G N -0.094 108.681 108.800 -0.041 0.000 2.145 164 G HA2 -0.188 3.771 3.960 -0.002 0.000 0.176 164 G HA3 -0.188 3.771 3.960 -0.002 0.000 0.176 164 G C 0.136 175.025 174.900 -0.019 0.000 1.013 164 G CA -0.024 45.062 45.100 -0.024 0.000 0.689 164 G HN 0.535 nan 8.290 nan 0.000 0.506 165 A N -0.192 122.601 122.820 -0.045 0.000 2.483 165 A HA 0.659 4.978 4.320 -0.002 0.000 0.238 165 A C 1.700 179.264 177.584 -0.033 0.000 1.070 165 A CA 1.311 53.325 52.037 -0.039 0.000 0.770 165 A CB 0.534 19.487 19.000 -0.079 0.000 1.008 165 A HN 1.516 nan 8.150 nan 0.000 0.497 166 G N 0.386 109.175 108.800 -0.017 0.000 2.459 166 G HA2 0.338 4.297 3.960 -0.002 0.000 0.213 166 G HA3 0.338 4.297 3.960 -0.002 0.000 0.213 166 G C 0.419 175.301 174.900 -0.030 0.000 1.155 166 G CA 0.899 45.989 45.100 -0.017 0.000 0.811 166 G HN 1.004 nan 8.290 nan 0.000 0.534 167 E N -1.470 118.708 120.200 -0.036 0.000 2.439 167 E HA 0.571 4.920 4.350 -0.002 0.000 0.279 167 E C -1.873 174.689 176.600 -0.062 0.000 1.077 167 E CA -0.982 55.388 56.400 -0.050 0.000 0.849 167 E CB 0.948 30.623 29.700 -0.041 0.000 1.408 167 E HN 0.030 nan 8.360 nan 0.000 0.457 168 I N 1.252 121.771 120.570 -0.085 0.000 2.466 168 I HA 0.307 4.476 4.170 -0.002 0.000 0.289 168 I C -0.813 175.214 176.117 -0.150 0.000 1.026 168 I CA -1.286 59.948 61.300 -0.109 0.000 1.078 168 I CB 2.204 40.128 38.000 -0.127 0.000 1.249 168 I HN 0.320 nan 8.210 nan 0.000 0.429 169 V N 6.655 126.447 119.914 -0.203 0.000 2.406 169 V HA 0.254 4.372 4.120 -0.002 0.000 0.272 169 V C -0.201 175.579 176.094 -0.524 0.000 1.043 169 V CA -0.511 61.568 62.300 -0.368 0.000 0.915 169 V CB 1.466 33.011 31.823 -0.464 0.000 0.988 169 V HN 0.416 nan 8.190 nan 0.000 0.466 170 L N 5.727 126.715 121.223 -0.393 0.000 2.335 170 L HA 0.720 5.059 4.340 -0.002 0.000 0.268 170 L C 0.631 177.348 176.870 -0.255 0.000 1.037 170 L CA 0.246 54.906 54.840 -0.300 0.000 0.895 170 L CB 0.581 42.523 42.059 -0.195 0.000 1.266 170 L HN 0.687 nan 8.230 nan 0.000 0.439 171 G N 2.026 110.647 108.800 -0.299 0.000 2.353 171 G HA2 0.370 4.329 3.960 -0.002 0.000 0.284 171 G HA3 0.370 4.329 3.960 -0.002 0.000 0.284 171 G C -0.578 174.320 174.900 -0.003 0.000 1.172 171 G CA -0.347 44.731 45.100 -0.035 0.000 0.854 171 G HN 0.518 nan 8.290 nan 0.000 0.485 172 S N 1.642 117.321 115.700 -0.034 0.000 2.475 172 S HA 0.272 4.741 4.470 -0.002 0.000 0.281 172 S C 1.467 176.019 174.600 -0.081 0.000 1.198 172 S CA -0.788 57.389 58.200 -0.039 0.000 1.063 172 S CB 0.664 63.845 63.200 -0.032 0.000 0.972 172 S HN 0.432 nan 8.310 nan 0.000 0.486 173 I N 2.773 123.279 120.570 -0.106 0.000 2.500 173 I HA -0.052 4.117 4.170 -0.002 0.000 0.252 173 I C 1.096 177.120 176.117 -0.156 0.000 1.142 173 I CA 0.727 61.927 61.300 -0.168 0.000 1.451 173 I CB -0.007 37.803 38.000 -0.317 0.000 1.093 173 I HN 0.590 nan 8.210 nan 0.000 0.430 174 D N 1.149 121.470 120.400 -0.132 0.000 2.352 174 D HA -0.027 4.611 4.640 -0.002 0.000 0.232 174 D C 1.382 177.622 176.300 -0.101 0.000 1.055 174 D CA 0.450 54.385 54.000 -0.108 0.000 0.891 174 D CB 0.091 40.838 40.800 -0.087 0.000 0.897 174 D HN 0.290 nan 8.370 nan 0.000 0.529 175 R N 0.154 120.585 120.500 -0.116 0.000 2.531 175 R HA 0.145 4.484 4.340 -0.002 0.000 0.316 175 R C 0.315 176.521 176.300 -0.158 0.000 0.955 175 R CA -0.537 55.480 56.100 -0.139 0.000 1.120 175 R CB 0.110 30.321 30.300 -0.148 0.000 1.361 175 R HN 0.110 nan 8.270 nan 0.000 0.534 176 L N 0.843 121.980 121.223 -0.144 0.000 2.410 176 L HA 0.362 4.700 4.340 -0.002 0.000 0.273 176 L C 1.167 177.976 176.870 -0.103 0.000 1.152 176 L CA 1.538 56.295 54.840 -0.139 0.000 0.855 176 L CB 0.708 42.693 42.059 -0.125 0.000 1.129 176 L HN 0.520 nan 8.230 nan 0.000 0.463 177 G N 2.367 111.113 108.800 -0.089 0.000 2.458 177 G HA2 -0.358 3.600 3.960 -0.002 0.000 0.237 177 G HA3 -0.358 3.600 3.960 -0.002 0.000 0.237 177 G C 0.565 175.426 174.900 -0.065 0.000 1.113 177 G CA 0.774 45.840 45.100 -0.056 0.000 0.655 177 G HN 1.149 nan 8.290 nan 0.000 0.513 178 T N -1.224 113.275 114.554 -0.092 0.000 2.748 178 T HA 0.578 4.927 4.350 -0.002 0.000 0.304 178 T C 0.721 175.349 174.700 -0.121 0.000 1.041 178 T CA 0.972 63.013 62.100 -0.098 0.000 1.033 178 T CB 1.192 69.993 68.868 -0.112 0.000 0.995 178 T HN 0.350 nan 8.240 nan 0.000 0.536 179 K N 0.189 120.526 120.400 -0.105 0.000 2.609 179 K HA 0.142 4.461 4.320 -0.002 0.000 0.195 179 K C 1.175 177.740 176.600 -0.060 0.000 1.144 179 K CA 0.063 56.298 56.287 -0.086 0.000 1.084 179 K CB 0.580 33.068 32.500 -0.020 0.000 0.877 179 K HN 0.724 nan 8.250 nan 0.000 0.540 180 S N 0.106 115.716 115.700 -0.150 0.000 2.634 180 S HA 0.368 4.837 4.470 -0.002 0.000 0.221 180 S C 0.786 175.098 174.600 -0.480 0.000 0.952 180 S CA 0.206 58.319 58.200 -0.146 0.000 0.930 180 S CB 0.246 63.393 63.200 -0.088 0.000 0.780 180 S HN 0.428 nan 8.310 nan 0.000 0.498 181 G N 0.006 108.235 108.800 -0.952 0.000 2.406 181 G HA2 0.110 4.069 3.960 -0.002 0.000 0.680 181 G HA3 0.110 4.069 3.960 -0.002 0.000 0.680 181 G C -1.172 173.374 174.900 -0.590 0.000 1.338 181 G CA -1.198 43.172 45.100 -1.217 0.000 0.941 181 G HN 0.166 nan 8.290 nan 0.000 0.633 182 Y N 0.323 120.374 120.300 -0.415 0.000 2.326 182 Y HA 0.373 4.922 4.550 -0.002 0.000 0.333 182 Y C 1.154 176.928 175.900 -0.209 0.000 1.240 182 Y CA 0.282 58.208 58.100 -0.290 0.000 1.365 182 Y CB 0.924 39.207 38.460 -0.295 0.000 1.289 182 Y HN 0.474 nan 8.280 nan 0.000 0.548 183 D N 1.431 121.846 120.400 0.026 0.000 2.441 183 D HA -0.002 4.636 4.640 -0.002 0.000 0.243 183 D C 0.982 177.273 176.300 -0.014 0.000 1.257 183 D CA 0.232 54.230 54.000 -0.004 0.000 1.027 183 D CB 0.292 41.092 40.800 -0.000 0.000 1.084 183 D HN 0.747 nan 8.370 nan 0.000 0.514 184 T N -0.126 114.423 114.554 -0.008 0.000 2.937 184 T HA -0.111 4.238 4.350 -0.002 0.000 0.260 184 T C 1.589 176.287 174.700 -0.003 0.000 1.051 184 T CA 0.481 62.568 62.100 -0.022 0.000 1.141 184 T CB -0.096 68.767 68.868 -0.008 0.000 0.879 184 T HN 0.438 nan 8.240 nan 0.000 0.459 185 E N 0.829 121.049 120.200 0.035 0.000 2.130 185 E HA -0.219 4.130 4.350 -0.002 0.000 0.196 185 E C 2.147 178.788 176.600 0.068 0.000 0.998 185 E CA 1.258 57.709 56.400 0.086 0.000 0.806 185 E CB -0.284 29.493 29.700 0.128 0.000 0.738 185 E HN 0.624 nan 8.360 nan 0.000 0.459 186 M N 0.119 119.709 119.600 -0.016 0.000 2.254 186 M HA -0.073 4.406 4.480 -0.002 0.000 0.265 186 M C 1.935 178.109 176.300 -0.211 0.000 1.066 186 M CA 1.059 56.188 55.300 -0.285 0.000 1.123 186 M CB 0.064 32.537 32.600 -0.212 0.000 1.388 186 M HN 0.143 nan 8.290 nan 0.000 0.425 187 I N 0.143 120.639 120.570 -0.124 0.000 2.252 187 I HA -0.270 3.899 4.170 -0.002 0.000 0.245 187 I C 2.301 178.369 176.117 -0.082 0.000 1.102 187 I CA 1.234 62.462 61.300 -0.121 0.000 1.385 187 I CB -0.345 37.569 38.000 -0.142 0.000 1.064 187 I HN 0.253 nan 8.210 nan 0.000 0.414 188 R N -0.236 120.241 120.500 -0.038 0.000 2.189 188 R HA -0.133 4.205 4.340 -0.002 0.000 0.223 188 R C 2.216 178.521 176.300 0.009 0.000 1.092 188 R CA 1.184 57.278 56.100 -0.010 0.000 0.989 188 R CB -0.435 29.880 30.300 0.024 0.000 0.876 188 R HN 0.291 nan 8.270 nan 0.000 0.457 189 F N 0.948 120.811 119.950 -0.145 0.000 2.128 189 F HA -0.119 4.407 4.527 -0.002 0.000 0.295 189 F C 1.992 177.702 175.800 -0.150 0.000 1.100 189 F CA 1.091 58.999 58.000 -0.153 0.000 1.260 189 F CB -0.049 38.759 39.000 -0.320 0.000 1.009 189 F HN -0.309 nan 8.300 nan 0.000 0.476 190 V N 0.685 120.524 119.914 -0.124 0.000 2.488 190 V HA -0.195 3.924 4.120 -0.002 0.000 0.246 190 V C 2.423 178.412 176.094 -0.175 0.000 1.046 190 V CA 1.729 63.929 62.300 -0.167 0.000 1.053 190 V CB -0.680 31.086 31.823 -0.095 0.000 0.679 190 V HN 0.251 nan 8.190 nan 0.000 0.458 191 R N 1.963 122.381 120.500 -0.137 0.000 2.112 191 R HA -0.160 4.179 4.340 -0.002 0.000 0.242 191 R C -0.441 175.791 176.300 -0.114 0.000 1.137 191 R CA 2.537 58.572 56.100 -0.109 0.000 0.944 191 R CB -1.762 28.490 30.300 -0.080 0.000 0.857 191 R HN 0.471 nan 8.270 nan 0.000 0.435 192 P HA 0.021 nan 4.420 nan 0.000 0.245 192 P C 0.555 177.771 177.300 -0.141 0.000 1.212 192 P CA 0.807 63.833 63.100 -0.123 0.000 0.774 192 P CB 0.083 31.712 31.700 -0.118 0.000 0.999 193 L N -1.808 119.311 121.223 -0.173 0.000 2.446 193 L HA 0.158 4.497 4.340 -0.002 0.000 0.219 193 L C 1.106 177.905 176.870 -0.119 0.000 1.116 193 L CA 0.688 55.430 54.840 -0.162 0.000 0.844 193 L CB -0.081 41.853 42.059 -0.208 0.000 0.970 193 L HN -0.005 nan 8.230 nan 0.000 0.457 194 T N -1.672 112.816 114.554 -0.110 0.000 2.933 194 T HA 0.210 4.558 4.350 -0.002 0.000 0.305 194 T C 0.776 175.428 174.700 -0.080 0.000 1.092 194 T CA -0.160 61.883 62.100 -0.096 0.000 1.008 194 T CB 1.610 70.414 68.868 -0.107 0.000 1.102 194 T HN 0.153 nan 8.240 nan 0.000 0.469 195 T N 2.413 116.926 114.554 -0.069 0.000 3.100 195 T HA 0.316 4.665 4.350 -0.002 0.000 0.253 195 T C 0.955 175.622 174.700 -0.054 0.000 1.118 195 T CA -0.006 62.061 62.100 -0.056 0.000 1.058 195 T CB -0.408 68.431 68.868 -0.047 0.000 0.953 195 T HN 0.468 nan 8.240 nan 0.000 0.515 196 L N 2.015 123.199 121.223 -0.065 0.000 2.439 196 L HA 0.346 4.685 4.340 -0.002 0.000 0.269 196 L C -2.182 174.653 176.870 -0.059 0.000 1.179 196 L CA -2.318 52.484 54.840 -0.063 0.000 0.828 196 L CB -0.039 41.973 42.059 -0.078 0.000 1.106 196 L HN -0.007 nan 8.230 nan 0.000 0.467 197 P HA 0.145 nan 4.420 nan 0.000 0.267 197 P C -0.711 176.550 177.300 -0.065 0.000 1.205 197 P CA 0.244 63.318 63.100 -0.044 0.000 0.765 197 P CB 0.409 32.092 31.700 -0.029 0.000 0.828 198 I N 4.345 124.870 120.570 -0.075 0.000 2.321 198 I HA 0.244 4.413 4.170 -0.002 0.000 0.291 198 I C 0.256 176.296 176.117 -0.128 0.000 0.998 198 I CA -0.844 60.389 61.300 -0.111 0.000 1.227 198 I CB 0.785 38.711 38.000 -0.124 0.000 1.368 198 I HN 0.085 nan 8.210 nan 0.000 0.466 199 I N 5.196 125.676 120.570 -0.149 0.000 2.396 199 I HA 0.474 4.643 4.170 -0.002 0.000 0.292 199 I C 0.609 176.581 176.117 -0.242 0.000 0.999 199 I CA -0.857 60.338 61.300 -0.174 0.000 1.310 199 I CB 0.867 38.783 38.000 -0.141 0.000 1.404 199 I HN 0.502 nan 8.210 nan 0.000 0.496 200 A N 5.583 128.203 122.820 -0.335 0.000 2.301 200 A HA 0.562 4.881 4.320 -0.002 0.000 0.298 200 A C -0.770 176.724 177.584 -0.151 0.000 1.185 200 A CA -0.109 51.663 52.037 -0.442 0.000 0.830 200 A CB 0.149 18.534 19.000 -1.024 0.000 1.112 200 A HN 0.784 nan 8.150 nan 0.000 0.508 201 H N 1.499 120.513 119.070 -0.093 0.000 2.759 201 H HA 0.643 5.198 4.556 -0.002 0.000 0.354 201 H C -0.653 174.737 175.328 0.104 0.000 1.074 201 H CA -0.339 55.751 56.048 0.070 0.000 1.226 201 H CB 0.653 30.407 29.762 -0.012 0.000 1.648 201 H HN 0.931 nan 8.280 nan 0.000 0.529 202 R N 2.259 122.681 120.500 -0.129 0.000 1.002 202 R HA 0.003 4.341 4.340 -0.002 0.000 0.430 202 R C 0.540 176.648 176.300 -0.321 0.000 1.355 202 R CA 0.926 56.821 56.100 -0.341 0.000 1.047 202 R CB -1.275 28.792 30.300 -0.388 0.000 3.187 202 R HN 1.238 nan 8.270 nan 0.000 0.514 203 G N 0.066 108.622 108.800 -0.408 0.000 2.307 203 G HA2 -0.161 3.798 3.960 -0.002 0.000 0.210 203 G HA3 -0.161 3.798 3.960 -0.002 0.000 0.210 203 G C 0.228 174.742 174.900 -0.644 0.000 1.005 203 G CA -0.016 44.804 45.100 -0.467 0.000 0.634 203 G HN 1.454 nan 8.290 nan 0.000 0.496 204 A N 0.994 123.235 122.820 -0.966 0.000 2.563 204 A HA 0.535 4.854 4.320 -0.002 0.000 0.256 204 A C 1.529 178.973 177.584 -0.232 0.000 1.056 204 A CA 1.785 53.329 52.037 -0.821 0.000 0.775 204 A CB 0.111 18.524 19.000 -0.978 0.000 0.973 204 A HN 1.777 nan 8.150 nan 0.000 0.516 205 G N 2.498 111.392 108.800 0.157 0.000 2.831 205 G HA2 0.286 4.245 3.960 -0.002 0.000 0.200 205 G HA3 0.286 4.245 3.960 -0.002 0.000 0.200 205 G C 0.469 175.400 174.900 0.051 0.000 1.130 205 G CA 0.397 45.585 45.100 0.146 0.000 0.678 205 G HN 0.854 nan 8.290 nan 0.000 0.795 206 K N -0.622 119.707 120.400 -0.118 0.000 2.395 206 K HA 0.629 4.948 4.320 -0.002 0.000 0.245 206 K C 0.790 177.356 176.600 -0.056 0.000 1.017 206 K CA -0.897 55.263 56.287 -0.210 0.000 0.852 206 K CB 1.971 34.246 32.500 -0.374 0.000 1.311 206 K HN -0.065 nan 8.250 nan 0.000 0.452 207 M N 0.837 120.360 119.600 -0.128 0.000 2.143 207 M HA -0.231 4.248 4.480 -0.002 0.000 0.258 207 M C 1.211 177.516 176.300 0.008 0.000 1.071 207 M CA 1.988 57.196 55.300 -0.154 0.000 1.088 207 M CB -0.402 31.857 32.600 -0.568 0.000 1.360 207 M HN 0.718 nan 8.290 nan 0.000 0.404 208 E N -0.840 119.258 120.200 -0.171 0.000 2.204 208 E HA -0.160 4.188 4.350 -0.002 0.000 0.195 208 E C 1.627 178.390 176.600 0.273 0.000 0.990 208 E CA 1.155 57.605 56.400 0.083 0.000 0.821 208 E CB -0.374 29.305 29.700 -0.035 0.000 0.750 208 E HN 0.645 nan 8.360 nan 0.000 0.477 209 H N -1.327 117.875 119.070 0.221 0.000 2.421 209 H HA -0.097 4.458 4.556 -0.002 0.000 0.298 209 H C 1.400 176.881 175.328 0.255 0.000 1.087 209 H CA 0.898 57.042 56.048 0.160 0.000 1.330 209 H CB -0.058 29.684 29.762 -0.033 0.000 1.388 209 H HN 0.175 nan 8.280 nan 0.000 0.526 210 F N -0.114 120.065 119.950 0.381 0.000 2.128 210 F HA -0.153 4.372 4.527 -0.002 0.000 0.295 210 F C 2.391 178.390 175.800 0.332 0.000 1.100 210 F CA 0.306 58.507 58.000 0.337 0.000 1.260 210 F CB -0.283 38.976 39.000 0.432 0.000 1.009 210 F HN 0.069 nan 8.300 nan 0.000 0.476 211 L N 0.842 122.445 121.223 0.634 0.000 1.990 211 L HA -0.253 4.086 4.340 -0.002 0.000 0.213 211 L C 2.121 179.186 176.870 0.325 0.000 1.072 211 L CA 1.952 57.095 54.840 0.504 0.000 0.755 211 L CB -0.834 41.489 42.059 0.440 0.000 0.889 211 L HN 0.140 nan 8.230 nan 0.000 0.432 212 E N -0.584 119.771 120.200 0.259 0.000 2.097 212 E HA -0.285 4.063 4.350 -0.002 0.000 0.196 212 E C 2.141 178.781 176.600 0.066 0.000 1.000 212 E CA 1.390 57.884 56.400 0.157 0.000 0.804 212 E CB -0.393 29.406 29.700 0.165 0.000 0.740 212 E HN 0.690 nan 8.360 nan 0.000 0.454 213 A N 0.440 123.245 122.820 -0.025 0.000 1.898 213 A HA -0.141 4.178 4.320 -0.002 0.000 0.216 213 A C 1.827 179.207 177.584 -0.340 0.000 1.181 213 A CA 1.083 52.928 52.037 -0.320 0.000 0.620 213 A CB -0.626 17.907 19.000 -0.777 0.000 0.819 213 A HN 0.184 nan 8.150 nan 0.000 0.442 214 F N -0.143 119.807 119.950 -0.001 0.000 2.325 214 F HA 0.008 4.534 4.527 -0.002 0.000 0.299 214 F C 1.967 177.768 175.800 0.002 0.000 1.090 214 F CA 0.752 58.754 58.000 0.002 0.000 1.392 214 F CB -0.483 38.543 39.000 0.044 0.000 1.053 214 F HN 0.088 nan 8.300 nan 0.000 0.521 215 L N -0.567 120.754 121.223 0.163 0.000 2.109 215 L HA -0.113 4.226 4.340 -0.002 0.000 0.207 215 L C 2.560 179.460 176.870 0.050 0.000 1.086 215 L CA 0.996 55.897 54.840 0.101 0.000 0.760 215 L CB -0.764 41.350 42.059 0.091 0.000 0.910 215 L HN 0.115 nan 8.230 nan 0.000 0.437 216 A N -0.676 122.153 122.820 0.015 0.000 2.168 216 A HA 0.151 4.470 4.320 -0.002 0.000 0.215 216 A C 1.731 179.297 177.584 -0.029 0.000 1.152 216 A CA 1.127 53.155 52.037 -0.016 0.000 0.716 216 A CB -0.424 18.548 19.000 -0.045 0.000 0.794 216 A HN 0.551 nan 8.150 nan 0.000 0.465 217 G N -2.762 106.030 108.800 -0.014 0.000 2.175 217 G HA2 0.212 4.170 3.960 -0.002 0.000 0.182 217 G HA3 0.212 4.170 3.960 -0.002 0.000 0.182 217 G C 0.360 175.244 174.900 -0.027 0.000 1.003 217 G CA 0.072 45.166 45.100 -0.010 0.000 0.666 217 G HN 1.444 nan 8.290 nan 0.000 0.506 218 A N 0.022 122.793 122.820 -0.080 0.000 2.483 218 A HA 0.561 4.880 4.320 -0.002 0.000 0.238 218 A C 0.840 178.453 177.584 0.049 0.000 1.070 218 A CA 1.211 53.168 52.037 -0.134 0.000 0.770 218 A CB 0.265 19.032 19.000 -0.388 0.000 1.008 218 A HN 0.294 nan 8.150 nan 0.000 0.497 219 D N -0.062 120.364 120.400 0.042 0.000 2.392 219 D HA 0.434 5.072 4.640 -0.002 0.000 0.206 219 D C 0.226 176.667 176.300 0.235 0.000 1.046 219 D CA 1.215 55.302 54.000 0.145 0.000 0.865 219 D CB 0.508 41.338 40.800 0.049 0.000 0.969 219 D HN 0.747 nan 8.370 nan 0.000 0.509 220 A N 0.474 123.373 122.820 0.132 0.000 2.547 220 A HA 0.777 5.096 4.320 -0.002 0.000 0.297 220 A C -1.538 176.004 177.584 -0.070 0.000 1.056 220 A CA -0.730 51.397 52.037 0.151 0.000 0.688 220 A CB 1.500 20.539 19.000 0.065 0.000 1.282 220 A HN 0.061 nan 8.150 nan 0.000 0.400 221 A N 1.749 124.594 122.820 0.041 0.000 2.318 221 A HA 0.736 5.055 4.320 -0.002 0.000 0.317 221 A C -0.316 177.393 177.584 0.207 0.000 1.159 221 A CA -0.542 51.437 52.037 -0.096 0.000 0.799 221 A CB 0.878 19.798 19.000 -0.132 0.000 1.194 221 A HN 0.830 nan 8.150 nan 0.000 0.479 222 K N 2.096 122.573 120.400 0.128 0.000 2.292 222 K HA 0.766 5.085 4.320 -0.002 0.000 0.257 222 K C -0.789 175.963 176.600 0.253 0.000 0.940 222 K CA -0.297 56.084 56.287 0.158 0.000 0.811 222 K CB 1.633 34.102 32.500 -0.051 0.000 1.120 222 K HN 0.958 nan 8.250 nan 0.000 0.428 223 A N 3.174 126.154 122.820 0.267 0.000 2.594 223 A HA 0.511 4.830 4.320 -0.002 0.000 0.291 223 A C -1.205 176.383 177.584 0.006 0.000 1.105 223 A CA -0.580 51.491 52.037 0.057 0.000 0.694 223 A CB 1.523 20.354 19.000 -0.281 0.000 1.291 223 A HN 0.897 nan 8.150 nan 0.000 0.410 224 D N -0.803 119.545 120.400 -0.086 0.000 2.973 224 D HA 0.091 4.729 4.640 -0.002 0.000 0.187 224 D C 1.714 177.912 176.300 -0.171 0.000 1.467 224 D CA 0.927 54.894 54.000 -0.056 0.000 1.515 224 D CB -0.427 40.481 40.800 0.182 0.000 1.182 224 D HN 0.560 nan 8.370 nan 0.000 0.213 225 S N 0.654 116.330 115.700 -0.041 0.000 2.383 225 S HA -0.171 4.298 4.470 -0.002 0.000 0.229 225 S C 2.190 176.730 174.600 -0.100 0.000 1.030 225 S CA 1.047 59.178 58.200 -0.116 0.000 1.002 225 S CB -0.927 62.378 63.200 0.176 0.000 0.829 225 S HN 0.183 nan 8.310 nan 0.000 0.467 226 V N 0.864 120.697 119.914 -0.134 0.000 2.278 226 V HA -0.180 3.938 4.120 -0.002 0.000 0.251 226 V C 2.264 178.285 176.094 -0.120 0.000 1.062 226 V CA 2.243 64.437 62.300 -0.176 0.000 1.038 226 V CB -0.824 30.796 31.823 -0.338 0.000 0.646 226 V HN 0.546 nan 8.190 nan 0.000 0.447 227 F N -0.516 119.412 119.950 -0.038 0.000 2.270 227 F HA 0.047 4.573 4.527 -0.002 0.000 0.295 227 F C 2.293 178.192 175.800 0.165 0.000 1.087 227 F CA 1.300 59.330 58.000 0.050 0.000 1.365 227 F CB -1.177 37.779 39.000 -0.074 0.000 1.056 227 F HN 0.295 nan 8.300 nan 0.000 0.506 228 H N -1.325 117.884 119.070 0.232 0.000 2.326 228 H HA -0.060 4.494 4.556 -0.002 0.000 0.301 228 H C 0.846 176.015 175.328 -0.265 0.000 1.081 228 H CA 1.367 57.417 56.048 0.003 0.000 1.334 228 H CB -0.403 29.158 29.762 -0.335 0.000 1.385 228 H HN 0.142 nan 8.280 nan 0.000 0.504 229 F N 0.608 120.646 119.950 0.147 0.000 2.949 229 F HA 0.254 4.780 4.527 -0.001 0.000 0.291 229 F C 0.436 176.209 175.800 -0.045 0.000 1.214 229 F CA -0.407 57.592 58.000 -0.002 0.000 1.381 229 F CB -0.010 39.005 39.000 0.025 0.000 1.066 229 F HN -0.047 nan 8.300 nan 0.000 0.520 230 R N -0.070 120.436 120.500 0.009 0.000 3.913 230 R HA -0.282 4.056 4.340 -0.002 0.000 0.308 230 R C 0.867 177.230 176.300 0.106 0.000 1.225 230 R CA 1.340 57.450 56.100 0.017 0.000 0.869 230 R CB -1.802 28.433 30.300 -0.108 0.000 1.266 230 R HN 0.575 nan 8.270 nan 0.000 0.534 231 E N 0.100 120.374 120.200 0.124 0.000 2.274 231 E HA 0.025 4.374 4.350 -0.002 0.000 0.194 231 E C 0.589 177.243 176.600 0.090 0.000 0.996 231 E CA 0.736 57.191 56.400 0.093 0.000 0.840 231 E CB 0.201 29.949 29.700 0.081 0.000 0.772 231 E HN 0.396 nan 8.360 nan 0.000 0.491 232 I N 1.668 122.330 120.570 0.152 0.000 2.500 232 I HA 0.085 4.254 4.170 -0.002 0.000 0.286 232 I C -0.873 175.423 176.117 0.298 0.000 1.063 232 I CA -0.742 60.662 61.300 0.174 0.000 1.062 232 I CB 1.961 40.035 38.000 0.124 0.000 1.223 232 I HN -0.071 nan 8.210 nan 0.000 0.435 233 D N 6.117 126.632 120.400 0.192 0.000 2.339 233 D HA 0.084 4.723 4.640 -0.002 0.000 0.256 233 D C 1.104 177.459 176.300 0.092 0.000 1.214 233 D CA -0.097 54.010 54.000 0.178 0.000 0.877 233 D CB 1.959 42.837 40.800 0.131 0.000 1.111 233 D HN 0.272 nan 8.370 nan 0.000 0.478 234 V N 5.154 125.077 119.914 0.016 0.000 2.278 234 V HA -0.300 3.819 4.120 -0.002 0.000 0.251 234 V C 2.607 178.632 176.094 -0.116 0.000 1.062 234 V CA 2.068 64.255 62.300 -0.190 0.000 1.038 234 V CB -0.573 31.057 31.823 -0.321 0.000 0.646 234 V HN 0.557 nan 8.190 nan 0.000 0.447 235 R N 0.089 120.549 120.500 -0.067 0.000 2.115 235 R HA -0.105 4.233 4.340 -0.002 0.000 0.230 235 R C 2.116 178.409 176.300 -0.012 0.000 1.111 235 R CA 1.520 57.592 56.100 -0.047 0.000 0.976 235 R CB -0.375 29.904 30.300 -0.036 0.000 0.870 235 R HN 0.651 nan 8.270 nan 0.000 0.445 236 E N -0.343 119.864 120.200 0.013 0.000 2.072 236 E HA -0.163 4.186 4.350 -0.002 0.000 0.190 236 E C 1.727 178.356 176.600 0.048 0.000 0.982 236 E CA 1.110 57.530 56.400 0.034 0.000 0.803 236 E CB -0.183 29.542 29.700 0.042 0.000 0.755 236 E HN 0.175 nan 8.360 nan 0.000 0.453 237 L N 1.725 122.957 121.223 0.014 0.000 2.083 237 L HA -0.172 4.167 4.340 -0.002 0.000 0.209 237 L C 1.781 178.692 176.870 0.070 0.000 1.083 237 L CA 1.842 56.686 54.840 0.006 0.000 0.752 237 L CB -0.084 41.892 42.059 -0.138 0.000 0.899 237 L HN -0.108 nan 8.230 nan 0.000 0.433 238 K N -0.623 119.784 120.400 0.012 0.000 2.167 238 K HA -0.091 4.228 4.320 -0.002 0.000 0.203 238 K C 1.891 178.492 176.600 0.002 0.000 1.052 238 K CA 1.231 57.517 56.287 -0.001 0.000 0.956 238 K CB -0.039 32.435 32.500 -0.044 0.000 0.735 238 K HN 0.460 nan 8.250 nan 0.000 0.451 239 E N 0.142 120.352 120.200 0.018 0.000 2.058 239 E HA -0.246 4.103 4.350 -0.002 0.000 0.194 239 E C 1.798 178.411 176.600 0.022 0.000 0.997 239 E CA 1.383 57.789 56.400 0.009 0.000 0.801 239 E CB -0.220 29.497 29.700 0.028 0.000 0.746 239 E HN 0.287 nan 8.360 nan 0.000 0.450 240 Y N 1.351 121.641 120.300 -0.016 0.000 2.128 240 Y HA -0.219 4.330 4.550 -0.002 0.000 0.284 240 Y C 1.915 177.853 175.900 0.062 0.000 1.154 240 Y CA 1.493 59.618 58.100 0.042 0.000 1.149 240 Y CB -0.193 38.332 38.460 0.108 0.000 0.976 240 Y HN -0.049 nan 8.280 nan 0.000 0.505 241 L N -0.227 121.024 121.223 0.047 0.000 2.072 241 L HA -0.140 4.199 4.340 -0.002 0.000 0.205 241 L C 2.465 179.261 176.870 -0.123 0.000 1.079 241 L CA 1.583 56.417 54.840 -0.010 0.000 0.752 241 L CB -0.547 41.554 42.059 0.070 0.000 0.906 241 L HN 0.089 nan 8.230 nan 0.000 0.436 242 K N 1.145 121.469 120.400 -0.125 0.000 2.026 242 K HA -0.224 4.095 4.320 -0.002 0.000 0.208 242 K C 2.075 178.563 176.600 -0.186 0.000 1.048 242 K CA 1.622 57.827 56.287 -0.136 0.000 0.929 242 K CB -0.236 32.200 32.500 -0.106 0.000 0.713 242 K HN 0.011 nan 8.250 nan 0.000 0.439 243 K N -0.485 119.750 120.400 -0.275 0.000 2.113 243 K HA -0.187 4.131 4.320 -0.002 0.000 0.208 243 K C 0.887 177.187 176.600 -0.501 0.000 1.047 243 K CA 1.583 57.628 56.287 -0.404 0.000 0.928 243 K CB -0.161 32.020 32.500 -0.531 0.000 0.716 243 K HN 0.424 nan 8.250 nan 0.000 0.446 244 H N -1.647 117.288 119.070 -0.224 0.000 2.517 244 H HA 0.180 4.734 4.556 -0.002 0.000 0.282 244 H C 0.996 176.246 175.328 -0.130 0.000 1.023 244 H CA 0.770 56.698 56.048 -0.201 0.000 1.169 244 H CB 1.076 30.651 29.762 -0.311 0.000 1.454 244 H HN 0.566 nan 8.280 nan 0.000 0.556 245 G N 0.655 109.417 108.800 -0.064 0.000 2.184 245 G HA2 -0.268 3.690 3.960 -0.002 0.000 0.206 245 G HA3 -0.268 3.690 3.960 -0.002 0.000 0.206 245 G C 0.201 175.055 174.900 -0.077 0.000 0.995 245 G CA 0.076 45.143 45.100 -0.056 0.000 0.651 245 G HN 0.205 nan 8.290 nan 0.000 0.511 246 V N 1.344 121.194 119.914 -0.107 0.000 2.572 246 V HA 0.310 4.429 4.120 -0.002 0.000 0.291 246 V C 0.915 176.891 176.094 -0.196 0.000 1.039 246 V CA 0.157 62.342 62.300 -0.193 0.000 1.055 246 V CB 1.421 33.072 31.823 -0.287 0.000 0.969 246 V HN 0.384 nan 8.190 nan 0.000 0.482 247 N N 4.656 123.236 118.700 -0.201 0.000 2.895 247 N HA 0.202 4.941 4.740 -0.002 0.000 0.277 247 N C -0.487 174.922 175.510 -0.169 0.000 1.185 247 N CA -0.256 52.704 53.050 -0.151 0.000 1.106 247 N CB 0.204 38.626 38.487 -0.108 0.000 1.422 247 N HN 0.601 nan 8.380 nan 0.000 0.521 248 V N 0.277 120.092 119.914 -0.165 0.000 2.713 248 V HA 0.596 4.714 4.120 -0.002 0.000 0.307 248 V C 0.439 176.476 176.094 -0.094 0.000 1.052 248 V CA -1.248 60.968 62.300 -0.140 0.000 0.967 248 V CB 1.414 33.153 31.823 -0.140 0.000 1.019 248 V HN 0.344 nan 8.190 nan 0.000 0.459 249 R N 3.138 123.593 120.500 -0.075 0.000 2.265 249 R HA 0.652 4.990 4.340 -0.002 0.000 0.314 249 R C -0.717 175.546 176.300 -0.062 0.000 1.053 249 R CA -0.319 55.744 56.100 -0.061 0.000 0.931 249 R CB 0.738 31.008 30.300 -0.051 0.000 1.024 249 R HN 0.886 nan 8.270 nan 0.000 0.457 250 L N 0.000 121.188 121.223 -0.058 0.000 2.949 250 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 250 L CA 0.000 54.806 54.840 -0.056 0.000 0.813 250 L CB 0.000 42.024 42.059 -0.059 0.000 0.961 250 L HN 0.000 nan 8.230 nan 0.000 0.502