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 2wdz_1_B DATA FIRST_RESID 1 DATA SEQUENCE MDYRTVFRLD GACAAVTGAG SGIGLEICRA FAASGARLIL IDREAAALDR DATA SEQUENCE AAQELGAAVA ARIVADVTDA EAMTAAAAEA EAVAPVSILV NSAGIARLHD DATA SEQUENCE ALETDDATWR QVMAVNVDGM FWASRAFGRA MVARGAGAIV NLGSMSGTIV DATA SEQUENCE NRPQFASSYM ASKGAVHQLT RALAAEWAGR GVRVNALAPG YVATEMTLKM DATA SEQUENCE RERPELFETW LDMTPMGRCG EPSEIAAAAL FLASPAASYV TGAILAVDGG DATA SEQUENCE YTVW VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.043 176.300 -0.428 0.000 1.140 1 M CA 0.000 55.073 55.300 -0.379 0.000 0.988 1 M CB 0.000 32.247 32.600 -0.589 0.000 1.302 2 D N 3.022 123.222 120.400 -0.334 0.000 2.454 2 D HA 0.289 4.963 4.640 0.057 0.000 0.225 2 D C 0.012 176.190 176.300 -0.202 0.000 1.081 2 D CA 0.043 53.914 54.000 -0.215 0.000 0.864 2 D CB 0.576 41.318 40.800 -0.097 0.000 1.040 2 D HN 0.499 nan 8.370 nan 0.000 0.517 3 Y N 2.140 122.438 120.300 -0.005 0.000 2.384 3 Y HA -0.084 4.499 4.550 0.056 0.000 0.289 3 Y C 2.287 178.244 175.900 0.095 0.000 1.152 3 Y CA 0.588 58.701 58.100 0.021 0.000 1.258 3 Y CB 0.035 38.530 38.460 0.058 0.000 0.979 3 Y HN 0.330 nan 8.280 nan 0.000 0.549 4 R N -0.306 120.310 120.500 0.194 0.000 2.115 4 R HA -0.055 4.319 4.340 0.057 0.000 0.226 4 R C 1.692 178.084 176.300 0.154 0.000 1.100 4 R CA 1.789 57.990 56.100 0.168 0.000 0.980 4 R CB -0.758 29.607 30.300 0.108 0.000 0.875 4 R HN 0.466 nan 8.270 nan 0.000 0.445 5 T N -3.703 110.908 114.554 0.094 0.000 3.091 5 T HA 0.129 4.513 4.350 0.057 0.000 0.277 5 T C 1.339 176.055 174.700 0.026 0.000 0.996 5 T CA -0.142 62.001 62.100 0.072 0.000 0.897 5 T CB 0.314 69.199 68.868 0.029 0.000 1.109 5 T HN -0.113 nan 8.240 nan 0.000 0.534 6 V N 0.630 120.518 119.914 -0.044 0.000 2.913 6 V HA 0.164 4.318 4.120 0.057 0.000 0.260 6 V C 1.136 177.067 176.094 -0.272 0.000 1.098 6 V CA 1.210 63.374 62.300 -0.227 0.000 1.121 6 V CB -0.901 30.685 31.823 -0.395 0.000 0.714 6 V HN 0.636 nan 8.190 nan 0.000 0.487 7 F N -0.023 119.954 119.950 0.046 0.000 2.765 7 F HA 0.320 4.880 4.527 0.055 0.000 0.302 7 F C 1.431 177.228 175.800 -0.004 0.000 1.111 7 F CA -0.210 57.821 58.000 0.052 0.000 1.359 7 F CB -0.027 39.027 39.000 0.090 0.000 1.097 7 F HN -0.005 nan 8.300 nan 0.000 0.577 8 R N 0.758 121.330 120.500 0.119 0.000 2.543 8 R HA 0.453 4.827 4.340 0.057 0.000 0.268 8 R C 0.153 176.431 176.300 -0.036 0.000 1.067 8 R CA -0.354 55.771 56.100 0.042 0.000 1.142 8 R CB 0.854 31.177 30.300 0.038 0.000 1.110 8 R HN 0.194 nan 8.270 nan 0.000 0.549 9 L N 0.991 122.177 121.223 -0.062 0.000 3.288 9 L HA 0.241 4.616 4.340 0.057 0.000 0.293 9 L C -0.350 176.484 176.870 -0.060 0.000 1.294 9 L CA -0.327 54.449 54.840 -0.107 0.000 1.006 9 L CB 0.489 42.425 42.059 -0.205 0.000 1.407 9 L HN 0.317 nan 8.230 nan 0.000 0.592 10 D N 1.613 121.992 120.400 -0.036 0.000 2.458 10 D HA 0.180 4.854 4.640 0.057 0.000 0.243 10 D C 1.256 177.542 176.300 -0.024 0.000 1.146 10 D CA 1.607 55.595 54.000 -0.020 0.000 0.877 10 D CB 1.665 42.458 40.800 -0.012 0.000 1.176 10 D HN 0.457 nan 8.370 nan 0.000 0.461 11 G N 1.675 110.466 108.800 -0.015 0.000 2.253 11 G HA2 -0.234 3.760 3.960 0.057 0.000 0.251 11 G HA3 -0.234 3.760 3.960 0.057 0.000 0.251 11 G C 0.468 175.359 174.900 -0.016 0.000 0.998 11 G CA 0.291 45.382 45.100 -0.014 0.000 0.621 11 G HN 0.839 nan 8.290 nan 0.000 0.524 12 A N -0.740 122.066 122.820 -0.025 0.000 2.302 12 A HA 0.673 5.028 4.320 0.057 0.000 0.285 12 A C 0.489 178.070 177.584 -0.006 0.000 1.105 12 A CA 0.440 52.461 52.037 -0.028 0.000 0.816 12 A CB 1.149 20.111 19.000 -0.064 0.000 1.067 12 A HN 1.633 nan 8.150 nan 0.000 0.489 13 C N 1.916 121.219 119.300 0.005 0.000 2.345 13 C HA 0.767 5.262 4.460 0.057 0.000 0.323 13 C C 0.373 175.385 174.990 0.035 0.000 1.276 13 C CA -0.004 59.030 59.018 0.028 0.000 1.543 13 C CB -0.292 27.468 27.740 0.034 0.000 2.211 13 C HN 1.138 nan 8.230 nan 0.000 0.493 14 A N 4.804 127.666 122.820 0.070 0.000 2.288 14 A HA 0.789 5.143 4.320 0.057 0.000 0.320 14 A C 0.088 177.673 177.584 0.002 0.000 1.217 14 A CA -0.144 51.951 52.037 0.095 0.000 0.840 14 A CB 0.748 19.944 19.000 0.326 0.000 1.179 14 A HN 1.675 nan 8.150 nan 0.000 0.504 15 A N 2.347 125.087 122.820 -0.134 0.000 2.320 15 A HA 0.592 4.946 4.320 0.057 0.000 0.287 15 A C -0.378 177.063 177.584 -0.238 0.000 1.181 15 A CA -0.271 51.586 52.037 -0.300 0.000 0.831 15 A CB 0.219 18.703 19.000 -0.860 0.000 1.102 15 A HN 1.094 nan 8.150 nan 0.000 0.513 16 V N 3.233 123.041 119.914 -0.177 0.000 2.407 16 V HA 0.474 4.628 4.120 0.057 0.000 0.291 16 V C 0.536 176.558 176.094 -0.120 0.000 1.018 16 V CA -0.239 61.968 62.300 -0.155 0.000 0.842 16 V CB 1.558 33.278 31.823 -0.172 0.000 0.996 16 V HN 1.059 nan 8.190 nan 0.000 0.426 17 T N 0.766 115.260 114.554 -0.100 0.000 2.909 17 T HA 0.582 4.966 4.350 0.057 0.000 0.286 17 T C 1.017 175.693 174.700 -0.040 0.000 1.002 17 T CA 0.401 62.472 62.100 -0.048 0.000 1.074 17 T CB 1.420 70.278 68.868 -0.016 0.000 0.984 17 T HN 2.024 nan 8.240 nan 0.000 0.495 18 G N 1.075 109.864 108.800 -0.018 0.000 2.221 18 G HA2 -0.101 3.893 3.960 0.057 0.000 0.265 18 G HA3 -0.101 3.893 3.960 0.057 0.000 0.265 18 G C 0.870 175.749 174.900 -0.034 0.000 1.041 18 G CA 0.061 45.150 45.100 -0.017 0.000 0.807 18 G HN 1.533 nan 8.290 nan 0.000 0.502 19 A N -0.486 122.310 122.820 -0.040 0.000 2.168 19 A HA 0.453 4.807 4.320 0.057 0.000 0.215 19 A C 2.431 179.994 177.584 -0.036 0.000 1.152 19 A CA 1.959 53.965 52.037 -0.052 0.000 0.716 19 A CB -0.208 18.758 19.000 -0.056 0.000 0.794 19 A HN 1.520 nan 8.150 nan 0.000 0.465 20 G N -1.643 107.144 108.800 -0.020 0.000 2.777 20 G HA2 0.321 4.315 3.960 0.057 0.000 0.211 20 G HA3 0.321 4.315 3.960 0.057 0.000 0.211 20 G C 0.511 175.404 174.900 -0.012 0.000 1.149 20 G CA 0.904 45.996 45.100 -0.012 0.000 0.785 20 G HN 0.487 nan 8.290 nan 0.000 0.536 21 S N -2.562 113.130 115.700 -0.014 0.000 2.651 21 S HA 0.600 5.105 4.470 0.057 0.000 0.279 21 S C 0.850 175.442 174.600 -0.013 0.000 1.148 21 S CA 0.620 58.815 58.200 -0.009 0.000 0.837 21 S CB 0.949 64.148 63.200 -0.001 0.000 1.138 21 S HN 1.267 nan 8.310 nan 0.000 0.478 22 G N 1.954 110.750 108.800 -0.006 0.000 2.672 22 G HA2 -0.319 3.676 3.960 0.057 0.000 0.324 22 G HA3 -0.319 3.676 3.960 0.057 0.000 0.324 22 G C 1.202 176.094 174.900 -0.012 0.000 1.286 22 G CA 0.857 45.956 45.100 -0.002 0.000 1.004 22 G HN 1.218 nan 8.290 nan 0.000 0.548 23 I N 1.855 122.418 120.570 -0.012 0.000 2.315 23 I HA 0.054 4.258 4.170 0.057 0.000 0.248 23 I C 3.294 179.374 176.117 -0.063 0.000 1.117 23 I CA 2.120 63.404 61.300 -0.026 0.000 1.404 23 I CB -1.697 36.295 38.000 -0.014 0.000 1.071 23 I HN 0.991 nan 8.210 nan 0.000 0.419 24 G N 0.311 109.072 108.800 -0.064 0.000 2.446 24 G HA2 -0.270 3.724 3.960 0.057 0.000 0.217 24 G HA3 -0.270 3.724 3.960 0.057 0.000 0.217 24 G C 1.648 176.477 174.900 -0.119 0.000 1.168 24 G CA 1.142 46.184 45.100 -0.098 0.000 0.771 24 G HN 0.469 nan 8.290 nan 0.000 0.551 25 L N 0.441 121.617 121.223 -0.078 0.000 2.056 25 L HA 0.104 4.479 4.340 0.057 0.000 0.207 25 L C 2.598 179.425 176.870 -0.073 0.000 1.078 25 L CA 2.303 57.102 54.840 -0.068 0.000 0.749 25 L CB -0.520 41.516 42.059 -0.038 0.000 0.901 25 L HN 0.243 nan 8.230 nan 0.000 0.433 26 E N -0.035 120.128 120.200 -0.062 0.000 2.110 26 E HA -0.209 4.175 4.350 0.057 0.000 0.193 26 E C 2.094 178.642 176.600 -0.087 0.000 0.988 26 E CA 1.737 58.106 56.400 -0.050 0.000 0.804 26 E CB -0.360 29.324 29.700 -0.026 0.000 0.745 26 E HN 0.621 nan 8.360 nan 0.000 0.458 27 I N -0.401 120.066 120.570 -0.172 0.000 2.226 27 I HA -0.353 3.851 4.170 0.057 0.000 0.245 27 I C 2.295 178.117 176.117 -0.492 0.000 1.100 27 I CA 0.780 61.852 61.300 -0.381 0.000 1.374 27 I CB -0.325 37.357 38.000 -0.529 0.000 1.057 27 I HN 0.241 nan 8.210 nan 0.000 0.413 28 C N 0.735 119.838 119.300 -0.328 0.000 2.398 28 C HA -0.188 4.307 4.460 0.057 0.000 0.276 28 C C 2.925 177.889 174.990 -0.044 0.000 1.222 28 C CA 0.984 59.894 59.018 -0.180 0.000 1.746 28 C CB -1.299 26.375 27.740 -0.110 0.000 2.039 28 C HN 0.434 nan 8.230 nan 0.000 0.470 29 R N 0.952 121.432 120.500 -0.032 0.000 2.083 29 R HA -0.135 4.239 4.340 0.057 0.000 0.237 29 R C 2.419 178.761 176.300 0.069 0.000 1.137 29 R CA 1.736 57.847 56.100 0.018 0.000 0.951 29 R CB -0.579 29.726 30.300 0.007 0.000 0.851 29 R HN 0.579 nan 8.270 nan 0.000 0.434 30 A N 0.942 123.815 122.820 0.088 0.000 1.877 30 A HA -0.151 4.203 4.320 0.057 0.000 0.216 30 A C 1.900 179.673 177.584 0.314 0.000 1.186 30 A CA 1.231 53.377 52.037 0.180 0.000 0.620 30 A CB -0.563 18.561 19.000 0.206 0.000 0.822 30 A HN 0.165 nan 8.150 nan 0.000 0.443 31 F N 0.224 120.185 119.950 0.018 0.000 2.134 31 F HA -0.051 4.510 4.527 0.055 0.000 0.299 31 F C 2.846 178.655 175.800 0.015 0.000 1.097 31 F CA 0.269 58.279 58.000 0.017 0.000 1.264 31 F CB -1.235 37.768 39.000 0.005 0.000 1.001 31 F HN 0.278 nan 8.300 nan 0.000 0.479 32 A N 0.321 123.264 122.820 0.205 0.000 1.851 32 A HA -0.121 4.233 4.320 0.057 0.000 0.216 32 A C 2.498 180.134 177.584 0.087 0.000 1.195 32 A CA 2.282 54.385 52.037 0.110 0.000 0.622 32 A CB -1.435 17.608 19.000 0.072 0.000 0.831 32 A HN 0.294 nan 8.150 nan 0.000 0.444 33 A N -0.815 122.058 122.820 0.087 0.000 1.997 33 A HA -0.114 4.240 4.320 0.057 0.000 0.221 33 A C 2.203 179.825 177.584 0.064 0.000 1.172 33 A CA 2.200 54.277 52.037 0.068 0.000 0.645 33 A CB -0.673 18.367 19.000 0.067 0.000 0.813 33 A HN 0.481 nan 8.150 nan 0.000 0.454 34 S N -2.255 113.490 115.700 0.076 0.000 2.575 34 S HA 0.396 4.900 4.470 0.057 0.000 0.215 34 S C 1.272 175.887 174.600 0.025 0.000 0.966 34 S CA 0.763 58.993 58.200 0.050 0.000 0.911 34 S CB 0.359 63.581 63.200 0.037 0.000 0.780 34 S HN 1.632 nan 8.310 nan 0.000 0.514 35 G N 1.026 109.845 108.800 0.032 0.000 2.168 35 G HA2 -0.095 3.899 3.960 0.057 0.000 0.197 35 G HA3 -0.095 3.899 3.960 0.057 0.000 0.197 35 G C 0.082 174.991 174.900 0.015 0.000 0.997 35 G CA -0.251 44.860 45.100 0.019 0.000 0.658 35 G HN 0.763 nan 8.290 nan 0.000 0.513 36 A N 0.474 123.311 122.820 0.029 0.000 2.316 36 A HA 0.816 5.170 4.320 0.057 0.000 0.284 36 A C 0.633 178.253 177.584 0.060 0.000 1.115 36 A CA -0.348 51.712 52.037 0.037 0.000 0.812 36 A CB 0.615 19.642 19.000 0.044 0.000 1.064 36 A HN 0.303 nan 8.150 nan 0.000 0.489 37 R N 0.726 121.255 120.500 0.048 0.000 2.486 37 R HA 0.588 4.962 4.340 0.057 0.000 0.286 37 R C -1.062 175.274 176.300 0.060 0.000 0.999 37 R CA -0.343 55.786 56.100 0.047 0.000 0.993 37 R CB 1.007 31.326 30.300 0.033 0.000 1.084 37 R HN 0.680 nan 8.270 nan 0.000 0.487 38 L N 2.958 124.213 121.223 0.052 0.000 2.362 38 L HA 0.517 4.891 4.340 0.057 0.000 0.271 38 L C -0.332 176.555 176.870 0.029 0.000 1.002 38 L CA -0.954 53.913 54.840 0.045 0.000 0.818 38 L CB 1.813 43.894 42.059 0.037 0.000 1.298 38 L HN 0.277 nan 8.230 nan 0.000 0.420 39 I N 4.112 124.690 120.570 0.014 0.000 2.382 39 I HA 0.351 4.555 4.170 0.057 0.000 0.285 39 I C -0.203 175.904 176.117 -0.016 0.000 1.007 39 I CA -0.354 60.954 61.300 0.013 0.000 1.142 39 I CB 1.407 39.427 38.000 0.032 0.000 1.289 39 I HN 0.421 nan 8.210 nan 0.000 0.453 40 L N 7.114 128.336 121.223 -0.002 0.000 2.292 40 L HA 0.542 4.917 4.340 0.057 0.000 0.284 40 L C -0.137 176.734 176.870 0.002 0.000 1.065 40 L CA -0.264 54.569 54.840 -0.013 0.000 0.806 40 L CB 1.099 43.154 42.059 -0.006 0.000 1.175 40 L HN 0.392 nan 8.230 nan 0.000 0.431 41 I N 3.100 123.663 120.570 -0.010 0.000 2.498 41 I HA 0.484 4.689 4.170 0.057 0.000 0.290 41 I C -0.888 175.235 176.117 0.010 0.000 1.032 41 I CA -0.341 60.968 61.300 0.015 0.000 1.073 41 I CB 2.230 40.246 38.000 0.027 0.000 1.251 41 I HN 0.600 nan 8.210 nan 0.000 0.426 42 D N 3.799 124.213 120.400 0.023 0.000 2.722 42 D HA 0.145 4.819 4.640 0.057 0.000 0.231 42 D C 0.080 176.396 176.300 0.027 0.000 1.218 42 D CA -0.513 53.499 54.000 0.020 0.000 0.753 42 D CB 1.960 42.766 40.800 0.009 0.000 1.471 42 D HN 0.674 nan 8.370 nan 0.000 0.455 43 R N 1.263 121.781 120.500 0.029 0.000 2.193 43 R HA 0.099 4.473 4.340 0.057 0.000 0.213 43 R C 0.590 176.904 176.300 0.023 0.000 1.055 43 R CA 0.500 56.619 56.100 0.031 0.000 0.995 43 R CB 0.384 30.705 30.300 0.035 0.000 0.893 43 R HN 0.191 nan 8.270 nan 0.000 0.459 44 E N 1.069 121.281 120.200 0.019 0.000 2.046 44 E HA 0.210 4.594 4.350 0.057 0.000 0.279 44 E C 0.247 176.854 176.600 0.013 0.000 0.989 44 E CA -0.116 56.293 56.400 0.015 0.000 0.798 44 E CB 1.398 31.106 29.700 0.013 0.000 1.086 44 E HN 0.342 nan 8.360 nan 0.000 0.399 45 A N 4.776 127.604 122.820 0.013 0.000 1.865 45 A HA -0.242 4.112 4.320 0.057 0.000 0.217 45 A C 2.124 179.714 177.584 0.009 0.000 1.191 45 A CA 2.011 54.055 52.037 0.011 0.000 0.623 45 A CB -0.652 18.354 19.000 0.011 0.000 0.826 45 A HN 0.730 nan 8.150 nan 0.000 0.444 46 A N -0.136 122.689 122.820 0.008 0.000 1.869 46 A HA 0.005 4.359 4.320 0.057 0.000 0.218 46 A C 2.591 180.177 177.584 0.005 0.000 1.203 46 A CA 2.993 55.034 52.037 0.006 0.000 0.638 46 A CB -1.362 17.642 19.000 0.005 0.000 0.831 46 A HN 1.297 nan 8.150 nan 0.000 0.450 47 A N -0.591 122.232 122.820 0.005 0.000 1.892 47 A HA -0.147 4.208 4.320 0.057 0.000 0.218 47 A C 2.250 179.835 177.584 0.002 0.000 1.188 47 A CA 1.699 53.737 52.037 0.003 0.000 0.631 47 A CB -0.747 18.255 19.000 0.003 0.000 0.822 47 A HN 0.517 nan 8.150 nan 0.000 0.447 48 L N -0.720 120.505 121.223 0.004 0.000 2.013 48 L HA -0.280 4.095 4.340 0.057 0.000 0.212 48 L C 2.226 179.099 176.870 0.004 0.000 1.073 48 L CA 2.405 57.247 54.840 0.004 0.000 0.753 48 L CB -0.741 41.323 42.059 0.008 0.000 0.890 48 L HN 0.455 nan 8.230 nan 0.000 0.432 49 D N -1.139 119.265 120.400 0.006 0.000 2.178 49 D HA -0.159 4.516 4.640 0.057 0.000 0.201 49 D C 2.296 178.599 176.300 0.004 0.000 0.980 49 D CA 0.763 54.766 54.000 0.006 0.000 0.842 49 D CB 0.039 40.843 40.800 0.006 0.000 0.948 49 D HN 0.145 nan 8.370 nan 0.000 0.472 50 R N 0.369 120.871 120.500 0.003 0.000 2.070 50 R HA -0.073 4.301 4.340 0.057 0.000 0.233 50 R C 2.259 178.559 176.300 0.000 0.000 1.137 50 R CA 1.180 57.281 56.100 0.001 0.000 0.945 50 R CB -0.328 29.972 30.300 0.001 0.000 0.845 50 R HN 0.149 nan 8.270 nan 0.000 0.430 51 A N 1.154 123.973 122.820 -0.002 0.000 1.869 51 A HA -0.253 4.102 4.320 0.057 0.000 0.218 51 A C 2.366 179.949 177.584 -0.002 0.000 1.203 51 A CA 2.250 54.284 52.037 -0.005 0.000 0.638 51 A CB -0.977 18.017 19.000 -0.010 0.000 0.831 51 A HN 0.477 nan 8.150 nan 0.000 0.450 52 A N -0.734 122.087 122.820 0.001 0.000 1.877 52 A HA -0.216 4.138 4.320 0.057 0.000 0.216 52 A C 2.188 179.776 177.584 0.006 0.000 1.186 52 A CA 2.379 54.419 52.037 0.005 0.000 0.620 52 A CB -0.713 18.291 19.000 0.007 0.000 0.822 52 A HN 0.722 nan 8.150 nan 0.000 0.443 53 Q N 0.568 120.372 119.800 0.005 0.000 2.045 53 Q HA -0.276 4.098 4.340 0.057 0.000 0.206 53 Q C 1.933 177.937 176.000 0.006 0.000 0.991 53 Q CA 2.768 58.574 55.803 0.006 0.000 0.851 53 Q CB -0.526 28.215 28.738 0.005 0.000 0.911 53 Q HN 0.772 nan 8.270 nan 0.000 0.418 54 E N -0.433 119.770 120.200 0.005 0.000 2.110 54 E HA -0.171 4.213 4.350 0.057 0.000 0.193 54 E C 1.860 178.465 176.600 0.008 0.000 0.988 54 E CA 1.276 57.679 56.400 0.005 0.000 0.804 54 E CB -0.175 29.527 29.700 0.003 0.000 0.745 54 E HN 0.562 nan 8.360 nan 0.000 0.458 55 L N 0.025 121.253 121.223 0.008 0.000 2.418 55 L HA 0.164 4.538 4.340 0.057 0.000 0.218 55 L C 1.698 178.577 176.870 0.015 0.000 1.125 55 L CA 0.343 55.190 54.840 0.012 0.000 0.835 55 L CB -0.380 41.685 42.059 0.010 0.000 0.953 55 L HN 0.481 nan 8.230 nan 0.000 0.454 56 G N 0.641 109.449 108.800 0.013 0.000 2.602 56 G HA2 -0.470 3.524 3.960 0.057 0.000 0.310 56 G HA3 -0.470 3.524 3.960 0.057 0.000 0.310 56 G C 0.975 175.884 174.900 0.015 0.000 1.183 56 G CA 0.579 45.687 45.100 0.013 0.000 0.979 56 G HN 0.388 nan 8.290 nan 0.000 0.545 57 A N 0.217 123.047 122.820 0.016 0.000 2.167 57 A HA 0.568 4.922 4.320 0.057 0.000 0.214 57 A C 2.672 180.268 177.584 0.021 0.000 1.151 57 A CA 2.045 54.092 52.037 0.017 0.000 0.735 57 A CB -0.565 18.444 19.000 0.015 0.000 0.802 57 A HN 2.114 nan 8.150 nan 0.000 0.467 58 A N -0.484 122.351 122.820 0.025 0.000 2.209 58 A HA 0.297 4.651 4.320 0.057 0.000 0.212 58 A C 0.767 178.369 177.584 0.031 0.000 1.158 58 A CA 0.435 52.491 52.037 0.031 0.000 0.742 58 A CB -0.357 18.667 19.000 0.040 0.000 0.790 58 A HN 0.238 nan 8.150 nan 0.000 0.472 59 V N 0.875 120.804 119.914 0.025 0.000 2.372 59 V HA 0.293 4.447 4.120 0.057 0.000 0.261 59 V C 1.466 177.574 176.094 0.024 0.000 1.055 59 V CA 0.281 62.594 62.300 0.023 0.000 0.930 59 V CB 0.216 32.050 31.823 0.018 0.000 1.031 59 V HN 0.478 nan 8.190 nan 0.000 0.479 60 A N 4.549 127.386 122.820 0.028 0.000 1.930 60 A HA 0.571 4.925 4.320 0.057 0.000 0.215 60 A C 1.128 178.730 177.584 0.031 0.000 1.176 60 A CA 1.240 53.295 52.037 0.029 0.000 0.632 60 A CB 0.091 19.111 19.000 0.035 0.000 0.819 60 A HN 1.137 nan 8.150 nan 0.000 0.445 61 A N -1.328 121.512 122.820 0.034 0.000 2.606 61 A HA 0.687 5.041 4.320 0.057 0.000 0.293 61 A C -0.578 177.026 177.584 0.033 0.000 1.082 61 A CA -0.565 51.494 52.037 0.036 0.000 0.685 61 A CB 0.933 19.963 19.000 0.049 0.000 1.284 61 A HN 0.395 nan 8.150 nan 0.000 0.408 62 R N 1.676 122.195 120.500 0.031 0.000 2.502 62 R HA 0.657 5.031 4.340 0.057 0.000 0.298 62 R C -2.159 174.160 176.300 0.032 0.000 1.018 62 R CA -0.365 55.751 56.100 0.027 0.000 0.899 62 R CB 0.766 31.077 30.300 0.019 0.000 1.181 62 R HN 0.664 nan 8.270 nan 0.000 0.444 63 I N 4.731 125.324 120.570 0.038 0.000 2.418 63 I HA 0.254 4.459 4.170 0.057 0.000 0.287 63 I C -0.233 175.909 176.117 0.041 0.000 1.008 63 I CA -1.166 60.162 61.300 0.046 0.000 1.104 63 I CB 2.389 40.433 38.000 0.073 0.000 1.264 63 I HN 0.286 nan 8.210 nan 0.000 0.438 64 V N 6.151 126.085 119.914 0.034 0.000 2.356 64 V HA 0.671 4.825 4.120 0.057 0.000 0.258 64 V C 0.356 176.472 176.094 0.036 0.000 1.065 64 V CA -0.119 62.199 62.300 0.031 0.000 0.935 64 V CB 0.364 32.201 31.823 0.023 0.000 1.061 64 V HN 0.814 nan 8.190 nan 0.000 0.484 65 A N 3.646 126.493 122.820 0.045 0.000 2.547 65 A HA 0.638 4.992 4.320 0.057 0.000 0.297 65 A C -1.186 176.434 177.584 0.059 0.000 1.056 65 A CA -0.644 51.424 52.037 0.053 0.000 0.688 65 A CB 1.699 20.741 19.000 0.070 0.000 1.282 65 A HN 0.575 nan 8.150 nan 0.000 0.400 66 D N 1.918 122.355 120.400 0.061 0.000 2.313 66 D HA 0.300 4.974 4.640 0.057 0.000 0.239 66 D C 1.557 177.921 176.300 0.106 0.000 1.142 66 D CA 0.248 54.291 54.000 0.072 0.000 0.847 66 D CB 1.609 42.445 40.800 0.061 0.000 1.082 66 D HN 0.641 nan 8.370 nan 0.000 0.480 67 V N 2.234 122.222 119.914 0.123 0.000 2.594 67 V HA -0.196 3.958 4.120 0.057 0.000 0.253 67 V C 1.935 178.201 176.094 0.288 0.000 1.069 67 V CA 2.189 64.595 62.300 0.177 0.000 1.082 67 V CB -1.617 30.288 31.823 0.136 0.000 0.680 67 V HN 0.688 nan 8.190 nan 0.000 0.469 68 T N -2.462 112.238 114.554 0.243 0.000 3.035 68 T HA -0.100 4.284 4.350 0.057 0.000 0.268 68 T C 0.885 175.749 174.700 0.274 0.000 1.109 68 T CA 0.972 63.272 62.100 0.333 0.000 1.119 68 T CB -0.585 68.403 68.868 0.199 0.000 0.900 68 T HN 0.568 nan 8.240 nan 0.000 0.503 69 D N 1.196 121.676 120.400 0.134 0.000 2.393 69 D HA 0.525 5.200 4.640 0.057 0.000 0.232 69 D C 1.158 177.403 176.300 -0.091 0.000 1.192 69 D CA -0.056 53.943 54.000 -0.001 0.000 0.882 69 D CB 1.085 41.890 40.800 0.009 0.000 1.038 69 D HN 0.243 nan 8.370 nan 0.000 0.499 70 A N 4.358 126.950 122.820 -0.381 0.000 1.930 70 A HA -0.171 4.183 4.320 0.057 0.000 0.217 70 A C 1.858 179.282 177.584 -0.267 0.000 1.175 70 A CA 1.317 53.025 52.037 -0.549 0.000 0.627 70 A CB -0.374 17.826 19.000 -1.334 0.000 0.815 70 A HN 0.736 nan 8.150 nan 0.000 0.443 71 E N 0.018 120.086 120.200 -0.220 0.000 2.208 71 E HA -0.000 4.384 4.350 0.057 0.000 0.193 71 E C 1.898 178.445 176.600 -0.088 0.000 0.988 71 E CA 0.924 57.241 56.400 -0.139 0.000 0.828 71 E CB -0.395 29.233 29.700 -0.120 0.000 0.763 71 E HN 0.444 nan 8.360 nan 0.000 0.478 72 A N 1.510 124.294 122.820 -0.060 0.000 1.972 72 A HA -0.114 4.240 4.320 0.057 0.000 0.219 72 A C 2.253 179.838 177.584 0.002 0.000 1.169 72 A CA 1.457 53.484 52.037 -0.018 0.000 0.635 72 A CB -0.324 18.682 19.000 0.010 0.000 0.810 72 A HN 0.200 nan 8.150 nan 0.000 0.446 73 M N -0.717 118.889 119.600 0.010 0.000 2.236 73 M HA -0.052 4.462 4.480 0.057 0.000 0.266 73 M C 2.150 178.389 176.300 -0.101 0.000 1.070 73 M CA 1.782 57.105 55.300 0.039 0.000 1.137 73 M CB -1.859 30.825 32.600 0.139 0.000 1.378 73 M HN 0.409 nan 8.290 nan 0.000 0.426 74 T N 1.478 115.965 114.554 -0.112 0.000 2.708 74 T HA -0.066 4.318 4.350 0.057 0.000 0.266 74 T C 1.971 176.571 174.700 -0.168 0.000 1.037 74 T CA 1.705 63.710 62.100 -0.158 0.000 1.146 74 T CB -0.384 68.409 68.868 -0.126 0.000 0.865 74 T HN 0.457 nan 8.240 nan 0.000 0.435 75 A N 1.621 124.373 122.820 -0.114 0.000 1.908 75 A HA 0.049 4.403 4.320 0.057 0.000 0.218 75 A C 2.662 180.189 177.584 -0.095 0.000 1.181 75 A CA 2.042 54.025 52.037 -0.089 0.000 0.627 75 A CB -1.198 17.770 19.000 -0.053 0.000 0.818 75 A HN 0.525 nan 8.150 nan 0.000 0.445 76 A N -0.298 122.471 122.820 -0.084 0.000 1.902 76 A HA 0.157 4.512 4.320 0.057 0.000 0.217 76 A C 2.505 179.987 177.584 -0.170 0.000 1.181 76 A CA 2.122 54.142 52.037 -0.027 0.000 0.623 76 A CB -0.999 18.076 19.000 0.126 0.000 0.818 76 A HN 1.100 nan 8.150 nan 0.000 0.443 77 A N -0.134 122.335 122.820 -0.585 0.000 1.902 77 A HA 0.157 4.511 4.320 0.057 0.000 0.217 77 A C 2.500 179.881 177.584 -0.338 0.000 1.181 77 A CA 2.083 53.582 52.037 -0.897 0.000 0.623 77 A CB -0.987 17.385 19.000 -1.047 0.000 0.818 77 A HN 1.047 nan 8.150 nan 0.000 0.443 78 A N -0.474 122.209 122.820 -0.230 0.000 1.902 78 A HA -0.178 4.176 4.320 0.057 0.000 0.217 78 A C 2.032 179.573 177.584 -0.072 0.000 1.181 78 A CA 1.796 53.757 52.037 -0.127 0.000 0.623 78 A CB -0.536 18.401 19.000 -0.106 0.000 0.818 78 A HN 0.666 nan 8.150 nan 0.000 0.443 79 E N -0.159 120.008 120.200 -0.055 0.000 2.031 79 E HA -0.141 4.243 4.350 0.057 0.000 0.193 79 E C 2.233 178.844 176.600 0.018 0.000 0.994 79 E CA 1.066 57.459 56.400 -0.011 0.000 0.800 79 E CB -0.295 29.408 29.700 0.005 0.000 0.752 79 E HN 0.520 nan 8.360 nan 0.000 0.447 80 A N 1.600 124.450 122.820 0.049 0.000 1.869 80 A HA -0.274 4.080 4.320 0.057 0.000 0.218 80 A C 2.051 179.676 177.584 0.067 0.000 1.203 80 A CA 2.014 54.120 52.037 0.116 0.000 0.638 80 A CB -0.741 18.435 19.000 0.294 0.000 0.831 80 A HN 0.291 nan 8.150 nan 0.000 0.450 81 E N -0.426 119.786 120.200 0.021 0.000 2.153 81 E HA -0.104 4.280 4.350 0.057 0.000 0.194 81 E C 2.310 178.911 176.600 0.002 0.000 0.988 81 E CA 1.105 57.509 56.400 0.006 0.000 0.811 81 E CB -0.533 29.149 29.700 -0.029 0.000 0.746 81 E HN 0.613 nan 8.360 nan 0.000 0.466 82 A N 0.660 123.479 122.820 -0.002 0.000 1.898 82 A HA -0.106 4.248 4.320 0.057 0.000 0.216 82 A C 2.539 180.128 177.584 0.007 0.000 1.181 82 A CA 1.301 53.337 52.037 -0.002 0.000 0.620 82 A CB -0.403 18.595 19.000 -0.005 0.000 0.819 82 A HN 0.147 nan 8.150 nan 0.000 0.442 83 V N -1.663 118.261 119.914 0.018 0.000 2.500 83 V HA 0.404 4.559 4.120 0.057 0.000 0.243 83 V C 0.985 177.095 176.094 0.025 0.000 1.039 83 V CA 1.425 63.739 62.300 0.023 0.000 1.053 83 V CB 0.061 31.903 31.823 0.031 0.000 0.695 83 V HN 0.718 nan 8.190 nan 0.000 0.463 84 A N 0.349 123.190 122.820 0.034 0.000 2.540 84 A HA 0.695 5.049 4.320 0.057 0.000 0.297 84 A C -3.092 174.515 177.584 0.038 0.000 1.056 84 A CA -1.179 50.877 52.037 0.032 0.000 0.700 84 A CB 1.365 20.386 19.000 0.036 0.000 1.280 84 A HN 0.064 nan 8.150 nan 0.000 0.398 85 P HA 0.270 nan 4.420 nan 0.000 0.276 85 P C -0.321 177.004 177.300 0.041 0.000 1.253 85 P CA 0.179 63.296 63.100 0.027 0.000 0.766 85 P CB 0.902 32.607 31.700 0.008 0.000 0.845 86 V N 3.915 123.874 119.914 0.075 0.000 2.389 86 V HA 0.073 4.227 4.120 0.057 0.000 0.264 86 V C 1.595 177.724 176.094 0.059 0.000 1.049 86 V CA 0.496 62.850 62.300 0.091 0.000 0.932 86 V CB 0.303 32.248 31.823 0.203 0.000 1.011 86 V HN 0.695 nan 8.190 nan 0.000 0.475 87 S N 4.236 119.950 115.700 0.024 0.000 2.523 87 S HA 0.437 4.941 4.470 0.057 0.000 0.217 87 S C 0.181 174.780 174.600 -0.002 0.000 0.996 87 S CA -0.125 58.077 58.200 0.003 0.000 0.921 87 S CB 0.142 63.332 63.200 -0.016 0.000 0.829 87 S HN 0.496 nan 8.310 nan 0.000 0.495 88 I N 1.700 122.273 120.570 0.006 0.000 2.569 88 I HA 0.522 4.726 4.170 0.057 0.000 0.290 88 I C -1.632 174.487 176.117 0.003 0.000 1.088 88 I CA -0.998 60.311 61.300 0.015 0.000 1.047 88 I CB 2.379 40.389 38.000 0.017 0.000 1.237 88 I HN 0.102 nan 8.210 nan 0.000 0.421 89 L N 7.744 128.969 121.223 0.004 0.000 2.381 89 L HA 0.656 5.031 4.340 0.057 0.000 0.274 89 L C -1.292 175.575 176.870 -0.005 0.000 0.988 89 L CA -0.450 54.351 54.840 -0.066 0.000 0.824 89 L CB 1.905 43.922 42.059 -0.071 0.000 1.263 89 L HN 0.309 nan 8.230 nan 0.000 0.410 90 V N 4.722 124.612 119.914 -0.040 0.000 2.350 90 V HA 0.401 4.555 4.120 0.057 0.000 0.285 90 V C -0.279 175.779 176.094 -0.060 0.000 1.014 90 V CA -0.547 61.735 62.300 -0.029 0.000 0.831 90 V CB 1.322 33.099 31.823 -0.076 0.000 1.000 90 V HN 0.797 nan 8.190 nan 0.000 0.433 91 N N 2.832 121.516 118.700 -0.027 0.000 2.719 91 N HA 0.183 4.957 4.740 0.057 0.000 0.243 91 N C 0.841 176.337 175.510 -0.022 0.000 1.104 91 N CA -0.133 52.904 53.050 -0.021 0.000 0.981 91 N CB 1.050 39.539 38.487 0.002 0.000 1.290 91 N HN 0.572 nan 8.380 nan 0.000 0.513 92 S N 1.123 116.803 115.700 -0.034 0.000 2.512 92 S HA 0.253 4.757 4.470 0.057 0.000 0.216 92 S C 0.675 175.269 174.600 -0.010 0.000 1.006 92 S CA -0.504 57.679 58.200 -0.027 0.000 0.915 92 S CB 0.183 63.354 63.200 -0.049 0.000 0.824 92 S HN 0.622 nan 8.310 nan 0.000 0.497 93 A N 1.125 123.942 122.820 -0.004 0.000 2.522 93 A HA 0.569 4.924 4.320 0.057 0.000 0.256 93 A C 0.623 178.217 177.584 0.015 0.000 1.086 93 A CA 0.575 52.618 52.037 0.011 0.000 0.763 93 A CB -0.544 18.469 19.000 0.023 0.000 1.024 93 A HN 0.601 nan 8.150 nan 0.000 0.502 94 G N 1.018 109.835 108.800 0.029 0.000 2.601 94 G HA2 0.605 4.599 3.960 0.057 0.000 0.291 94 G HA3 0.605 4.599 3.960 0.057 0.000 0.291 94 G C -0.845 174.099 174.900 0.073 0.000 1.456 94 G CA -0.104 45.023 45.100 0.045 0.000 0.804 94 G HN 1.473 nan 8.290 nan 0.000 0.499 95 I N -2.381 118.249 120.570 0.099 0.000 3.074 95 I HA 0.975 5.179 4.170 0.057 0.000 0.310 95 I C -0.445 175.777 176.117 0.176 0.000 1.153 95 I CA -1.645 59.715 61.300 0.100 0.000 0.993 95 I CB 2.518 40.554 38.000 0.061 0.000 1.237 95 I HN 1.055 nan 8.210 nan 0.000 0.443 96 A N 2.891 125.758 122.820 0.080 0.000 2.437 96 A HA 0.819 5.173 4.320 0.057 0.000 0.293 96 A C -1.180 176.413 177.584 0.015 0.000 1.038 96 A CA -0.743 51.291 52.037 -0.006 0.000 0.708 96 A CB 1.500 20.285 19.000 -0.358 0.000 1.251 96 A HN 0.624 nan 8.150 nan 0.000 0.409 97 R N 2.413 122.962 120.500 0.082 0.000 2.480 97 R HA 0.459 4.833 4.340 0.057 0.000 0.306 97 R C -0.913 175.513 176.300 0.210 0.000 0.958 97 R CA -0.692 55.480 56.100 0.120 0.000 0.861 97 R CB 1.390 31.758 30.300 0.114 0.000 1.171 97 R HN 0.727 nan 8.270 nan 0.000 0.445 98 L N 4.599 125.918 121.223 0.159 0.000 2.410 98 L HA 0.197 4.572 4.340 0.057 0.000 0.273 98 L C 0.279 177.325 176.870 0.293 0.000 1.152 98 L CA 0.220 55.164 54.840 0.172 0.000 0.855 98 L CB -0.039 42.084 42.059 0.106 0.000 1.129 98 L HN 0.751 nan 8.230 nan 0.000 0.463 99 H N -0.492 118.674 119.070 0.160 0.000 3.079 99 H HA 0.421 5.012 4.556 0.058 0.000 0.356 99 H C -1.667 173.786 175.328 0.208 0.000 1.221 99 H CA -1.218 54.929 56.048 0.164 0.000 1.185 99 H CB 1.002 30.855 29.762 0.152 0.000 1.882 99 H HN 0.324 nan 8.280 nan 0.000 0.543 100 D N 1.241 121.760 120.400 0.198 0.000 2.304 100 D HA 0.255 4.930 4.640 0.057 0.000 0.250 100 D C 1.194 177.558 176.300 0.106 0.000 1.107 100 D CA 0.316 54.378 54.000 0.103 0.000 0.885 100 D CB 1.645 42.505 40.800 0.101 0.000 1.192 100 D HN 0.784 nan 8.370 nan 0.000 0.436 101 A N 2.799 125.612 122.820 -0.011 0.000 1.927 101 A HA -0.189 4.165 4.320 0.057 0.000 0.220 101 A C 2.005 179.618 177.584 0.048 0.000 1.185 101 A CA 1.269 53.334 52.037 0.046 0.000 0.639 101 A CB -0.573 18.394 19.000 -0.055 0.000 0.820 101 A HN 0.651 nan 8.150 nan 0.000 0.451 102 L N -0.876 120.349 121.223 0.004 0.000 2.552 102 L HA 0.015 4.389 4.340 0.057 0.000 0.227 102 L C 0.670 177.558 176.870 0.031 0.000 1.146 102 L CA 0.384 55.226 54.840 0.002 0.000 0.858 102 L CB -0.105 41.943 42.059 -0.018 0.000 0.969 102 L HN 0.251 nan 8.230 nan 0.000 0.451 103 E N -0.332 119.910 120.200 0.069 0.000 2.989 103 E HA 0.186 4.571 4.350 0.057 0.000 0.207 103 E C -0.159 176.511 176.600 0.117 0.000 0.989 103 E CA -0.017 56.430 56.400 0.079 0.000 1.186 103 E CB 0.489 30.237 29.700 0.079 0.000 1.141 103 E HN 0.002 nan 8.360 nan 0.000 0.454 104 T N 2.399 117.032 114.554 0.131 0.000 2.817 104 T HA 0.231 4.615 4.350 0.057 0.000 0.293 104 T C -0.109 174.618 174.700 0.045 0.000 0.964 104 T CA -0.752 61.424 62.100 0.126 0.000 1.085 104 T CB 0.805 69.778 68.868 0.175 0.000 0.921 104 T HN 0.096 nan 8.240 nan 0.000 0.502 105 D N 1.715 122.128 120.400 0.022 0.000 2.225 105 D HA 0.234 4.908 4.640 0.057 0.000 0.249 105 D C 0.439 176.756 176.300 0.029 0.000 1.052 105 D CA -0.895 53.117 54.000 0.021 0.000 0.909 105 D CB 0.738 41.552 40.800 0.024 0.000 1.186 105 D HN 0.211 nan 8.370 nan 0.000 0.431 106 D N 1.197 121.617 120.400 0.033 0.000 2.182 106 D HA -0.168 4.507 4.640 0.057 0.000 0.201 106 D C 1.875 178.236 176.300 0.102 0.000 0.986 106 D CA 1.757 55.793 54.000 0.060 0.000 0.847 106 D CB -0.381 40.440 40.800 0.035 0.000 0.942 106 D HN 0.583 nan 8.370 nan 0.000 0.467 107 A N 0.293 123.152 122.820 0.065 0.000 1.929 107 A HA -0.125 4.229 4.320 0.057 0.000 0.216 107 A C 2.347 179.961 177.584 0.050 0.000 1.176 107 A CA 1.776 53.849 52.037 0.060 0.000 0.628 107 A CB -0.804 18.221 19.000 0.040 0.000 0.816 107 A HN 0.194 nan 8.150 nan 0.000 0.444 108 T N -1.017 113.552 114.554 0.025 0.000 2.622 108 T HA -0.209 4.175 4.350 0.057 0.000 0.266 108 T C 1.625 176.311 174.700 -0.023 0.000 1.047 108 T CA 1.321 63.405 62.100 -0.026 0.000 1.159 108 T CB -0.434 68.370 68.868 -0.107 0.000 0.863 108 T HN 0.680 nan 8.240 nan 0.000 0.422 109 W N 2.449 123.648 121.300 -0.168 0.000 2.302 109 W HA -0.220 4.472 4.660 0.053 0.000 0.320 109 W C 2.236 178.737 176.519 -0.030 0.000 1.241 109 W CA 1.450 58.738 57.345 -0.094 0.000 1.264 109 W CB -0.355 29.066 29.460 -0.065 0.000 1.154 109 W HN 0.099 nan 8.180 nan 0.000 0.483 110 R N 0.298 120.913 120.500 0.192 0.000 2.092 110 R HA -0.180 4.194 4.340 0.057 0.000 0.231 110 R C 2.072 178.373 176.300 0.001 0.000 1.119 110 R CA 1.988 58.163 56.100 0.126 0.000 0.970 110 R CB -1.079 29.311 30.300 0.150 0.000 0.864 110 R HN 0.352 nan 8.270 nan 0.000 0.440 111 Q N 0.401 120.199 119.800 -0.003 0.000 2.123 111 Q HA -0.044 4.330 4.340 0.057 0.000 0.199 111 Q C 1.903 177.872 176.000 -0.052 0.000 0.966 111 Q CA 1.395 57.193 55.803 -0.009 0.000 0.845 111 Q CB -0.137 28.607 28.738 0.010 0.000 0.907 111 Q HN 0.061 nan 8.270 nan 0.000 0.439 112 V N 0.287 120.134 119.914 -0.112 0.000 2.307 112 V HA -0.239 3.916 4.120 0.057 0.000 0.245 112 V C 2.308 178.282 176.094 -0.201 0.000 1.045 112 V CA 1.765 63.985 62.300 -0.134 0.000 1.024 112 V CB -0.535 31.201 31.823 -0.145 0.000 0.651 112 V HN 0.451 nan 8.190 nan 0.000 0.449 113 M N -0.161 119.253 119.600 -0.311 0.000 2.117 113 M HA -0.132 4.382 4.480 0.057 0.000 0.262 113 M C 2.432 178.641 176.300 -0.152 0.000 1.065 113 M CA 2.202 57.333 55.300 -0.282 0.000 1.114 113 M CB -1.491 30.909 32.600 -0.335 0.000 1.361 113 M HN 0.411 nan 8.290 nan 0.000 0.408 114 A N 0.142 122.913 122.820 -0.081 0.000 1.865 114 A HA -0.103 4.251 4.320 0.057 0.000 0.217 114 A C 2.450 180.027 177.584 -0.011 0.000 1.191 114 A CA 2.106 54.137 52.037 -0.011 0.000 0.623 114 A CB -1.048 17.985 19.000 0.055 0.000 0.826 114 A HN 0.294 nan 8.150 nan 0.000 0.444 115 V N 0.684 120.590 119.914 -0.013 0.000 2.270 115 V HA -0.231 3.923 4.120 0.057 0.000 0.245 115 V C 2.224 178.295 176.094 -0.039 0.000 1.043 115 V CA 2.258 64.558 62.300 -0.000 0.000 1.014 115 V CB -1.030 30.801 31.823 0.014 0.000 0.645 115 V HN 0.542 nan 8.190 nan 0.000 0.447 116 N N -0.664 117.987 118.700 -0.080 0.000 2.331 116 N HA -0.045 4.729 4.740 0.057 0.000 0.180 116 N C 1.277 176.707 175.510 -0.133 0.000 1.019 116 N CA 1.121 54.104 53.050 -0.111 0.000 0.881 116 N CB 0.314 38.700 38.487 -0.169 0.000 0.972 116 N HN 0.408 nan 8.380 nan 0.000 0.435 117 V N -0.509 119.313 119.914 -0.154 0.000 3.161 117 V HA 0.074 4.229 4.120 0.057 0.000 0.221 117 V C 1.157 177.107 176.094 -0.240 0.000 1.296 117 V CA 0.340 62.532 62.300 -0.180 0.000 1.306 117 V CB -0.251 31.452 31.823 -0.200 0.000 1.171 117 V HN -0.062 nan 8.190 nan 0.000 0.513 118 D N 1.833 122.055 120.400 -0.297 0.000 2.092 118 D HA -0.131 4.544 4.640 0.057 0.000 0.193 118 D C 2.140 178.016 176.300 -0.707 0.000 0.994 118 D CA 1.981 55.623 54.000 -0.598 0.000 0.828 118 D CB -0.760 39.818 40.800 -0.370 0.000 0.963 118 D HN 0.428 nan 8.370 nan 0.000 0.450 119 G N 0.729 109.386 108.800 -0.239 0.000 2.469 119 G HA2 -0.317 3.678 3.960 0.057 0.000 0.220 119 G HA3 -0.317 3.678 3.960 0.057 0.000 0.220 119 G C 1.581 176.477 174.900 -0.006 0.000 1.136 119 G CA 0.991 46.089 45.100 -0.004 0.000 0.759 119 G HN 0.239 nan 8.290 nan 0.000 0.562 120 M N -0.918 118.647 119.600 -0.057 0.000 2.175 120 M HA 0.076 4.590 4.480 0.057 0.000 0.264 120 M C 2.218 178.535 176.300 0.028 0.000 1.063 120 M CA 1.271 56.567 55.300 -0.006 0.000 1.119 120 M CB -0.128 32.457 32.600 -0.025 0.000 1.377 120 M HN 0.226 nan 8.290 nan 0.000 0.415 121 F N -0.072 119.737 119.950 -0.236 0.000 2.146 121 F HA -0.146 4.414 4.527 0.056 0.000 0.298 121 F C 1.402 177.231 175.800 0.048 0.000 1.096 121 F CA 1.596 59.480 58.000 -0.193 0.000 1.275 121 F CB -0.735 38.003 39.000 -0.437 0.000 1.008 121 F HN 0.232 nan 8.300 nan 0.000 0.480 122 W N 0.174 121.488 121.300 0.023 0.000 2.335 122 W HA -0.158 4.538 4.660 0.061 0.000 0.311 122 W C 2.624 179.113 176.519 -0.050 0.000 1.213 122 W CA 0.710 58.020 57.345 -0.058 0.000 1.274 122 W CB -0.934 28.557 29.460 0.052 0.000 1.148 122 W HN 0.071 nan 8.180 nan 0.000 0.498 123 A N 0.398 123.369 122.820 0.252 0.000 1.877 123 A HA -0.196 4.158 4.320 0.057 0.000 0.216 123 A C 1.985 179.729 177.584 0.267 0.000 1.186 123 A CA 2.160 54.366 52.037 0.282 0.000 0.620 123 A CB -1.104 18.025 19.000 0.215 0.000 0.822 123 A HN 0.204 nan 8.150 nan 0.000 0.443 124 S N -0.835 114.946 115.700 0.135 0.000 2.368 124 S HA -0.148 4.356 4.470 0.057 0.000 0.225 124 S C 2.073 176.775 174.600 0.170 0.000 1.030 124 S CA 1.280 59.579 58.200 0.164 0.000 0.999 124 S CB -0.327 62.953 63.200 0.133 0.000 0.844 124 S HN 0.638 nan 8.310 nan 0.000 0.459 125 R N 1.186 121.638 120.500 -0.080 0.000 2.081 125 R HA -0.059 4.316 4.340 0.057 0.000 0.235 125 R C 2.415 178.702 176.300 -0.022 0.000 1.131 125 R CA 1.283 57.336 56.100 -0.080 0.000 0.960 125 R CB -0.466 29.613 30.300 -0.367 0.000 0.856 125 R HN 0.391 nan 8.270 nan 0.000 0.436 126 A N 0.272 123.080 122.820 -0.021 0.000 1.845 126 A HA -0.140 4.214 4.320 0.057 0.000 0.215 126 A C 1.932 179.383 177.584 -0.222 0.000 1.195 126 A CA 1.317 53.263 52.037 -0.152 0.000 0.616 126 A CB -0.709 18.168 19.000 -0.205 0.000 0.832 126 A HN 0.376 nan 8.150 nan 0.000 0.443 127 F N 0.010 119.949 119.950 -0.018 0.000 2.335 127 F HA 0.128 4.690 4.527 0.057 0.000 0.296 127 F C 2.596 178.350 175.800 -0.077 0.000 1.091 127 F CA 0.692 58.674 58.000 -0.031 0.000 1.399 127 F CB -0.556 38.443 39.000 -0.001 0.000 1.067 127 F HN 0.290 nan 8.300 nan 0.000 0.520 128 G N -0.145 108.706 108.800 0.084 0.000 2.448 128 G HA2 -0.253 3.741 3.960 0.057 0.000 0.219 128 G HA3 -0.253 3.741 3.960 0.057 0.000 0.219 128 G C 1.736 176.393 174.900 -0.405 0.000 1.127 128 G CA 0.569 45.550 45.100 -0.198 0.000 0.766 128 G HN 0.211 nan 8.290 nan 0.000 0.552 129 R N 0.444 120.792 120.500 -0.255 0.000 2.115 129 R HA -0.153 4.221 4.340 0.057 0.000 0.239 129 R C 2.832 179.007 176.300 -0.208 0.000 1.133 129 R CA 1.952 57.914 56.100 -0.230 0.000 0.935 129 R CB -0.404 29.808 30.300 -0.148 0.000 0.853 129 R HN 0.302 nan 8.270 nan 0.000 0.433 130 A N 0.206 122.937 122.820 -0.148 0.000 1.929 130 A HA -0.118 4.236 4.320 0.057 0.000 0.216 130 A C 2.195 179.710 177.584 -0.115 0.000 1.176 130 A CA 1.405 53.377 52.037 -0.108 0.000 0.628 130 A CB -0.355 18.606 19.000 -0.066 0.000 0.816 130 A HN 0.363 nan 8.150 nan 0.000 0.444 131 M N -0.690 118.830 119.600 -0.133 0.000 2.067 131 M HA -0.142 4.372 4.480 0.057 0.000 0.260 131 M C 2.075 178.250 176.300 -0.209 0.000 1.069 131 M CA 1.574 56.788 55.300 -0.143 0.000 1.117 131 M CB -0.586 31.934 32.600 -0.133 0.000 1.334 131 M HN 0.210 nan 8.290 nan 0.000 0.407 132 V N 0.581 120.280 119.914 -0.359 0.000 2.392 132 V HA -0.265 3.890 4.120 0.057 0.000 0.249 132 V C 2.657 178.623 176.094 -0.212 0.000 1.059 132 V CA 1.962 64.033 62.300 -0.383 0.000 1.051 132 V CB -1.296 30.143 31.823 -0.641 0.000 0.658 132 V HN 0.537 nan 8.190 nan 0.000 0.455 133 A N 0.008 122.723 122.820 -0.175 0.000 1.902 133 A HA -0.202 4.152 4.320 0.057 0.000 0.217 133 A C 2.334 179.869 177.584 -0.082 0.000 1.181 133 A CA 1.585 53.556 52.037 -0.110 0.000 0.623 133 A CB -0.456 18.487 19.000 -0.094 0.000 0.818 133 A HN 0.514 nan 8.150 nan 0.000 0.443 134 R N -1.154 119.297 120.500 -0.081 0.000 2.307 134 R HA 0.100 4.474 4.340 0.057 0.000 0.199 134 R C 1.232 177.500 176.300 -0.055 0.000 1.000 134 R CA 0.477 56.541 56.100 -0.059 0.000 1.023 134 R CB -0.324 29.945 30.300 -0.052 0.000 0.908 134 R HN 0.675 nan 8.270 nan 0.000 0.473 135 G N 0.980 109.739 108.800 -0.069 0.000 2.305 135 G HA2 -0.272 3.722 3.960 0.057 0.000 0.287 135 G HA3 -0.272 3.722 3.960 0.057 0.000 0.287 135 G C -0.204 174.671 174.900 -0.042 0.000 1.036 135 G CA 0.414 45.481 45.100 -0.054 0.000 0.887 135 G HN 0.563 nan 8.290 nan 0.000 0.505 136 A N -1.391 121.398 122.820 -0.052 0.000 2.513 136 A HA 1.086 5.440 4.320 0.057 0.000 0.296 136 A C 0.286 177.846 177.584 -0.040 0.000 1.052 136 A CA 0.426 52.440 52.037 -0.037 0.000 0.714 136 A CB 1.469 20.448 19.000 -0.035 0.000 1.279 136 A HN 2.272 nan 8.150 nan 0.000 0.397 137 G N -0.634 108.151 108.800 -0.024 0.000 2.322 137 G HA2 0.809 4.804 3.960 0.057 0.000 0.295 137 G HA3 0.809 4.804 3.960 0.057 0.000 0.295 137 G C -1.072 173.828 174.900 -0.000 0.000 1.369 137 G CA 0.324 45.414 45.100 -0.016 0.000 0.821 137 G HN 2.280 nan 8.290 nan 0.000 0.536 138 A N -0.473 122.351 122.820 0.006 0.000 2.488 138 A HA 0.840 5.194 4.320 0.057 0.000 0.298 138 A C -1.074 176.532 177.584 0.036 0.000 1.044 138 A CA -0.478 51.563 52.037 0.006 0.000 0.693 138 A CB 1.181 20.157 19.000 -0.041 0.000 1.272 138 A HN 0.966 nan 8.150 nan 0.000 0.402 139 I N 1.633 122.235 120.570 0.054 0.000 2.608 139 I HA 0.575 4.779 4.170 0.057 0.000 0.295 139 I C -0.973 175.172 176.117 0.046 0.000 1.049 139 I CA -1.087 60.253 61.300 0.067 0.000 1.063 139 I CB 2.406 40.473 38.000 0.113 0.000 1.248 139 I HN 0.337 nan 8.210 nan 0.000 0.424 140 V N 4.915 124.859 119.914 0.049 0.000 2.482 140 V HA 0.402 4.556 4.120 0.057 0.000 0.295 140 V C -0.597 175.513 176.094 0.026 0.000 1.026 140 V CA -0.824 61.499 62.300 0.039 0.000 0.856 140 V CB 1.672 33.541 31.823 0.077 0.000 1.001 140 V HN 0.623 nan 8.190 nan 0.000 0.424 141 N N 3.637 122.345 118.700 0.014 0.000 2.473 141 N HA 0.534 5.308 4.740 0.057 0.000 0.291 141 N C -0.639 174.875 175.510 0.006 0.000 1.083 141 N CA -0.497 52.558 53.050 0.008 0.000 0.951 141 N CB 2.267 40.760 38.487 0.009 0.000 1.164 141 N HN 0.499 nan 8.380 nan 0.000 0.480 142 L N 2.044 123.268 121.223 0.002 0.000 2.385 142 L HA 0.294 4.669 4.340 0.057 0.000 0.285 142 L C 1.427 178.302 176.870 0.009 0.000 1.125 142 L CA 0.051 54.894 54.840 0.005 0.000 0.890 142 L CB 0.093 42.152 42.059 0.000 0.000 1.251 142 L HN 0.619 nan 8.230 nan 0.000 0.445 143 G N 1.189 110.021 108.800 0.053 0.000 2.666 143 G HA2 0.572 4.566 3.960 0.057 0.000 0.207 143 G HA3 0.572 4.566 3.960 0.057 0.000 0.207 143 G C -0.576 174.371 174.900 0.078 0.000 1.481 143 G CA -0.092 45.092 45.100 0.140 0.000 1.071 143 G HN 0.485 nan 8.290 nan 0.000 0.572 144 S N -2.325 113.471 115.700 0.160 0.000 2.578 144 S HA 0.236 4.740 4.470 0.057 0.000 0.272 144 S C 1.077 175.692 174.600 0.025 0.000 1.145 144 S CA 0.232 58.440 58.200 0.013 0.000 0.835 144 S CB 1.007 64.177 63.200 -0.050 0.000 1.104 144 S HN 0.844 nan 8.310 nan 0.000 0.458 145 M N 1.661 121.214 119.600 -0.078 0.000 2.195 145 M HA 0.004 4.519 4.480 0.057 0.000 0.260 145 M C 1.480 177.727 176.300 -0.087 0.000 1.066 145 M CA 2.242 57.487 55.300 -0.091 0.000 1.089 145 M CB -1.014 31.434 32.600 -0.254 0.000 1.377 145 M HN 0.390 nan 8.290 nan 0.000 0.411 146 S N 1.026 116.655 115.700 -0.118 0.000 2.493 146 S HA -0.035 4.469 4.470 0.057 0.000 0.243 146 S C 1.825 176.318 174.600 -0.178 0.000 0.991 146 S CA 1.138 59.288 58.200 -0.083 0.000 0.957 146 S CB -0.695 62.550 63.200 0.075 0.000 0.756 146 S HN 0.820 nan 8.310 nan 0.000 0.521 147 G N 0.395 109.022 108.800 -0.289 0.000 2.939 147 G HA2 0.060 4.054 3.960 0.057 0.000 0.210 147 G HA3 0.060 4.054 3.960 0.057 0.000 0.210 147 G C 1.086 175.854 174.900 -0.219 0.000 1.160 147 G CA 0.564 45.334 45.100 -0.551 0.000 0.770 147 G HN 0.499 nan 8.290 nan 0.000 0.543 148 T N 0.359 114.896 114.554 -0.029 0.000 3.087 148 T HA 0.311 4.695 4.350 0.057 0.000 0.237 148 T C 0.769 175.493 174.700 0.040 0.000 0.990 148 T CA 0.805 62.936 62.100 0.052 0.000 1.160 148 T CB 0.146 69.073 68.868 0.097 0.000 0.923 148 T HN 0.334 nan 8.240 nan 0.000 0.442 149 I N -1.231 119.365 120.570 0.044 0.000 3.445 149 I HA 0.788 4.992 4.170 0.057 0.000 0.303 149 I C -1.291 174.864 176.117 0.063 0.000 1.129 149 I CA -1.504 59.842 61.300 0.076 0.000 0.989 149 I CB 1.446 39.530 38.000 0.141 0.000 1.314 149 I HN -0.253 nan 8.210 nan 0.000 0.488 150 V N 2.795 122.770 119.914 0.101 0.000 2.384 150 V HA 0.396 4.551 4.120 0.057 0.000 0.287 150 V C -0.036 176.136 176.094 0.131 0.000 1.020 150 V CA -0.746 61.620 62.300 0.109 0.000 0.850 150 V CB 0.851 32.752 31.823 0.131 0.000 0.987 150 V HN 0.746 nan 8.190 nan 0.000 0.436 151 N N 4.897 123.643 118.700 0.077 0.000 2.329 151 N HA 0.187 4.961 4.740 0.057 0.000 0.237 151 N C -0.098 175.499 175.510 0.146 0.000 1.258 151 N CA 0.241 53.334 53.050 0.073 0.000 0.866 151 N CB 0.745 39.232 38.487 -0.000 0.000 1.102 151 N HN 0.735 nan 8.380 nan 0.000 0.440 152 R N 0.321 120.943 120.500 0.203 0.000 2.774 152 R HA 0.433 4.807 4.340 0.057 0.000 0.272 152 R C -2.568 173.883 176.300 0.252 0.000 1.000 152 R CA -1.531 54.657 56.100 0.146 0.000 0.906 152 R CB 1.419 31.805 30.300 0.143 0.000 1.227 152 R HN 0.203 nan 8.270 nan 0.000 0.468 153 P HA -0.078 nan 4.420 nan 0.000 0.240 153 P C -0.391 176.653 177.300 -0.427 0.000 1.190 153 P CA 0.590 63.628 63.100 -0.104 0.000 0.781 153 P CB 0.286 31.944 31.700 -0.071 0.000 0.931 154 Q N 0.773 120.440 119.800 -0.221 0.000 2.394 154 Q HA 0.144 4.518 4.340 0.057 0.000 0.248 154 Q C -0.991 174.767 176.000 -0.403 0.000 0.992 154 Q CA 0.099 55.728 55.803 -0.290 0.000 0.888 154 Q CB 0.354 29.102 28.738 0.018 0.000 1.257 154 Q HN 0.119 nan 8.270 nan 0.000 0.462 155 F N -0.185 119.790 119.950 0.042 0.000 2.480 155 F HA 0.633 5.191 4.527 0.051 0.000 0.329 155 F C 0.246 175.985 175.800 -0.101 0.000 1.091 155 F CA -0.810 57.176 58.000 -0.023 0.000 0.972 155 F CB 2.228 41.200 39.000 -0.047 0.000 1.150 155 F HN 0.744 nan 8.300 nan 0.000 0.467 156 A N 0.970 123.831 122.820 0.069 0.000 3.426 156 A HA 0.263 4.618 4.320 0.057 0.000 0.222 156 A C 0.776 178.396 177.584 0.061 0.000 1.090 156 A CA -0.073 51.942 52.037 -0.035 0.000 1.026 156 A CB -0.621 18.431 19.000 0.088 0.000 1.342 156 A HN 0.741 nan 8.150 nan 0.000 0.695 157 S N 0.317 116.002 115.700 -0.024 0.000 2.402 157 S HA -0.242 4.263 4.470 0.057 0.000 0.233 157 S C 2.125 176.906 174.600 0.302 0.000 1.030 157 S CA 2.135 60.461 58.200 0.209 0.000 1.003 157 S CB -0.733 62.620 63.200 0.255 0.000 0.813 157 S HN 1.619 nan 8.310 nan 0.000 0.477 158 S N 0.772 116.699 115.700 0.378 0.000 2.368 158 S HA -0.177 4.327 4.470 0.057 0.000 0.225 158 S C 1.741 176.242 174.600 -0.165 0.000 1.030 158 S CA 0.989 59.037 58.200 -0.252 0.000 0.999 158 S CB -1.152 61.905 63.200 -0.238 0.000 0.844 158 S HN 0.590 nan 8.310 nan 0.000 0.459 159 Y N 2.569 122.833 120.300 -0.060 0.000 2.145 159 Y HA -0.119 4.462 4.550 0.052 0.000 0.286 159 Y C 2.502 178.339 175.900 -0.105 0.000 1.145 159 Y CA 1.893 59.943 58.100 -0.084 0.000 1.148 159 Y CB -0.350 38.095 38.460 -0.025 0.000 0.981 159 Y HN 0.148 nan 8.280 nan 0.000 0.507 160 M N -0.029 119.609 119.600 0.062 0.000 2.065 160 M HA -0.193 4.321 4.480 0.057 0.000 0.259 160 M C 2.527 178.750 176.300 -0.128 0.000 1.069 160 M CA 1.770 57.049 55.300 -0.034 0.000 1.110 160 M CB -2.031 30.606 32.600 0.062 0.000 1.328 160 M HN 0.399 nan 8.290 nan 0.000 0.405 161 A N 1.337 124.110 122.820 -0.078 0.000 1.892 161 A HA -0.216 4.138 4.320 0.057 0.000 0.218 161 A C 2.529 179.985 177.584 -0.214 0.000 1.188 161 A CA 3.221 55.203 52.037 -0.093 0.000 0.631 161 A CB -1.176 17.816 19.000 -0.012 0.000 0.822 161 A HN 0.672 nan 8.150 nan 0.000 0.447 162 S N -0.701 114.809 115.700 -0.316 0.000 2.382 162 S HA -0.164 4.340 4.470 0.057 0.000 0.228 162 S C 1.847 176.233 174.600 -0.357 0.000 1.027 162 S CA 1.474 59.469 58.200 -0.341 0.000 0.991 162 S CB -0.228 62.751 63.200 -0.369 0.000 0.823 162 S HN 0.439 nan 8.310 nan 0.000 0.469 163 K N 1.510 121.635 120.400 -0.458 0.000 2.116 163 K HA 0.184 4.538 4.320 0.057 0.000 0.203 163 K C 2.407 178.665 176.600 -0.570 0.000 1.052 163 K CA 1.127 57.099 56.287 -0.525 0.000 0.952 163 K CB -1.516 30.610 32.500 -0.622 0.000 0.729 163 K HN 0.505 nan 8.250 nan 0.000 0.446 164 G N 1.572 110.128 108.800 -0.407 0.000 2.491 164 G HA2 -0.311 3.683 3.960 0.057 0.000 0.218 164 G HA3 -0.311 3.683 3.960 0.057 0.000 0.218 164 G C 1.717 176.505 174.900 -0.188 0.000 1.180 164 G CA 1.643 46.577 45.100 -0.277 0.000 0.774 164 G HN 0.384 nan 8.290 nan 0.000 0.562 165 A N -0.098 122.616 122.820 -0.176 0.000 1.902 165 A HA 0.053 4.407 4.320 0.057 0.000 0.217 165 A C 2.638 180.153 177.584 -0.115 0.000 1.181 165 A CA 1.954 53.909 52.037 -0.137 0.000 0.623 165 A CB -0.729 18.179 19.000 -0.154 0.000 0.818 165 A HN 0.301 nan 8.150 nan 0.000 0.443 166 V N -0.231 119.600 119.914 -0.139 0.000 2.287 166 V HA -0.331 3.824 4.120 0.057 0.000 0.248 166 V C 2.323 178.455 176.094 0.064 0.000 1.053 166 V CA 2.371 64.634 62.300 -0.061 0.000 1.027 166 V CB -1.131 30.645 31.823 -0.078 0.000 0.646 166 V HN 0.732 nan 8.190 nan 0.000 0.447 167 H N -1.214 117.798 119.070 -0.096 0.000 2.389 167 H HA -0.134 4.447 4.556 0.041 0.000 0.299 167 H C 2.492 177.776 175.328 -0.074 0.000 1.081 167 H CA 1.229 57.231 56.048 -0.077 0.000 1.345 167 H CB 0.237 29.956 29.762 -0.071 0.000 1.393 167 H HN 0.363 nan 8.280 nan 0.000 0.520 168 Q N 0.736 120.567 119.800 0.052 0.000 2.212 168 Q HA -0.058 4.316 4.340 0.057 0.000 0.199 168 Q C 2.515 178.485 176.000 -0.050 0.000 0.950 168 Q CA 0.354 56.150 55.803 -0.012 0.000 0.863 168 Q CB -0.186 28.533 28.738 -0.031 0.000 0.944 168 Q HN 0.478 nan 8.270 nan 0.000 0.465 169 L N 0.772 121.959 121.223 -0.060 0.000 2.013 169 L HA -0.261 4.113 4.340 0.057 0.000 0.212 169 L C 2.044 178.875 176.870 -0.066 0.000 1.073 169 L CA 1.727 56.524 54.840 -0.071 0.000 0.753 169 L CB -0.507 41.516 42.059 -0.060 0.000 0.890 169 L HN 0.198 nan 8.230 nan 0.000 0.432 170 T N -0.194 114.336 114.554 -0.040 0.000 2.635 170 T HA -0.281 4.104 4.350 0.057 0.000 0.267 170 T C 1.869 176.525 174.700 -0.072 0.000 1.040 170 T CA 2.121 64.193 62.100 -0.046 0.000 1.156 170 T CB -0.298 68.549 68.868 -0.034 0.000 0.863 170 T HN 0.407 nan 8.240 nan 0.000 0.430 171 R N 0.928 121.388 120.500 -0.066 0.000 2.096 171 R HA 0.073 4.448 4.340 0.057 0.000 0.235 171 R C 2.827 179.068 176.300 -0.098 0.000 1.127 171 R CA 1.204 57.259 56.100 -0.074 0.000 0.968 171 R CB -0.496 29.770 30.300 -0.056 0.000 0.861 171 R HN 0.382 nan 8.270 nan 0.000 0.440 172 A N 1.261 124.013 122.820 -0.112 0.000 1.877 172 A HA -0.118 4.237 4.320 0.057 0.000 0.216 172 A C 2.163 179.608 177.584 -0.233 0.000 1.186 172 A CA 1.185 53.136 52.037 -0.143 0.000 0.620 172 A CB -0.536 18.383 19.000 -0.136 0.000 0.822 172 A HN 0.167 nan 8.150 nan 0.000 0.443 173 L N -0.900 120.144 121.223 -0.299 0.000 2.093 173 L HA -0.142 4.232 4.340 0.057 0.000 0.208 173 L C 3.104 179.747 176.870 -0.379 0.000 1.085 173 L CA 0.921 55.417 54.840 -0.573 0.000 0.755 173 L CB -0.765 40.917 42.059 -0.627 0.000 0.904 173 L HN 0.437 nan 8.230 nan 0.000 0.435 174 A N 0.588 123.303 122.820 -0.175 0.000 1.892 174 A HA -0.241 4.114 4.320 0.057 0.000 0.218 174 A C 2.554 180.098 177.584 -0.067 0.000 1.188 174 A CA 2.125 54.119 52.037 -0.072 0.000 0.631 174 A CB -0.751 18.211 19.000 -0.064 0.000 0.822 174 A HN 0.410 nan 8.150 nan 0.000 0.447 175 A N -0.706 122.055 122.820 -0.098 0.000 1.898 175 A HA -0.146 4.208 4.320 0.057 0.000 0.216 175 A C 2.037 179.587 177.584 -0.056 0.000 1.181 175 A CA 1.808 53.804 52.037 -0.068 0.000 0.620 175 A CB -0.507 18.451 19.000 -0.069 0.000 0.819 175 A HN 0.688 nan 8.150 nan 0.000 0.442 176 E N -1.572 118.543 120.200 -0.141 0.000 2.106 176 E HA -0.177 4.208 4.350 0.057 0.000 0.192 176 E C 1.084 177.743 176.600 0.097 0.000 0.984 176 E CA 1.202 57.528 56.400 -0.123 0.000 0.806 176 E CB -0.086 29.423 29.700 -0.318 0.000 0.750 176 E HN 0.774 nan 8.360 nan 0.000 0.458 177 W N -0.493 120.814 121.300 0.013 0.000 3.127 177 W HA 0.460 5.156 4.660 0.060 0.000 0.344 177 W C 1.643 178.162 176.519 -0.001 0.000 1.151 177 W CA -0.138 57.212 57.345 0.009 0.000 1.765 177 W CB -0.446 29.021 29.460 0.012 0.000 1.085 177 W HN 0.153 nan 8.180 nan 0.000 0.596 178 A N 0.969 123.892 122.820 0.171 0.000 1.883 178 A HA -0.098 4.256 4.320 0.057 0.000 0.217 178 A C 2.394 180.026 177.584 0.081 0.000 1.186 178 A CA 2.358 54.449 52.037 0.091 0.000 0.624 178 A CB -1.245 17.776 19.000 0.035 0.000 0.822 178 A HN 0.236 nan 8.150 nan 0.000 0.444 179 G N -1.320 107.530 108.800 0.084 0.000 2.498 179 G HA2 -0.122 3.872 3.960 0.057 0.000 0.219 179 G HA3 -0.122 3.872 3.960 0.057 0.000 0.219 179 G C 1.469 176.406 174.900 0.061 0.000 1.119 179 G CA 0.671 45.810 45.100 0.065 0.000 0.766 179 G HN 0.540 nan 8.290 nan 0.000 0.552 180 R N -0.633 119.914 120.500 0.079 0.000 2.546 180 R HA 0.317 4.691 4.340 0.057 0.000 0.320 180 R C 1.385 177.698 176.300 0.022 0.000 1.021 180 R CA 0.363 56.487 56.100 0.041 0.000 1.088 180 R CB 0.489 30.804 30.300 0.026 0.000 1.278 180 R HN 0.269 nan 8.270 nan 0.000 0.557 181 G N 0.600 109.426 108.800 0.043 0.000 2.143 181 G HA2 -0.243 3.751 3.960 0.057 0.000 0.249 181 G HA3 -0.243 3.751 3.960 0.057 0.000 0.249 181 G C -0.007 174.911 174.900 0.029 0.000 0.981 181 G CA 0.060 45.175 45.100 0.025 0.000 0.665 181 G HN 0.152 nan 8.290 nan 0.000 0.528 182 V N 1.391 121.351 119.914 0.076 0.000 2.347 182 V HA 0.510 4.665 4.120 0.057 0.000 0.280 182 V C 0.850 177.024 176.094 0.133 0.000 1.021 182 V CA -0.853 61.508 62.300 0.102 0.000 0.847 182 V CB 1.292 33.191 31.823 0.127 0.000 0.990 182 V HN 0.383 nan 8.190 nan 0.000 0.444 183 R N 3.157 123.699 120.500 0.070 0.000 2.459 183 R HA 0.745 5.120 4.340 0.057 0.000 0.281 183 R C -1.173 175.160 176.300 0.056 0.000 1.050 183 R CA -0.507 55.615 56.100 0.038 0.000 1.055 183 R CB 1.655 31.945 30.300 -0.016 0.000 1.045 183 R HN 0.522 nan 8.270 nan 0.000 0.495 184 V N 2.987 122.919 119.914 0.030 0.000 2.612 184 V HA 0.378 4.532 4.120 0.057 0.000 0.301 184 V C -0.659 175.424 176.094 -0.018 0.000 1.059 184 V CA -0.993 61.323 62.300 0.026 0.000 0.886 184 V CB 1.791 33.634 31.823 0.034 0.000 1.007 184 V HN 0.813 nan 8.190 nan 0.000 0.426 185 N N 1.929 120.616 118.700 -0.022 0.000 2.525 185 N HA 0.859 5.633 4.740 0.057 0.000 0.270 185 N C -0.840 174.647 175.510 -0.038 0.000 1.321 185 N CA -0.449 52.575 53.050 -0.042 0.000 0.797 185 N CB 2.833 41.291 38.487 -0.049 0.000 1.529 185 N HN 0.826 nan 8.380 nan 0.000 0.491 186 A N 0.799 123.579 122.820 -0.067 0.000 2.374 186 A HA 0.724 5.078 4.320 0.057 0.000 0.317 186 A C -0.783 176.757 177.584 -0.073 0.000 1.094 186 A CA -0.570 51.424 52.037 -0.071 0.000 0.765 186 A CB 0.872 19.805 19.000 -0.111 0.000 1.268 186 A HN 0.527 nan 8.150 nan 0.000 0.438 187 L N 1.303 122.506 121.223 -0.033 0.000 2.312 187 L HA 0.598 4.972 4.340 0.057 0.000 0.281 187 L C 0.581 177.433 176.870 -0.029 0.000 1.070 187 L CA -0.353 54.474 54.840 -0.020 0.000 0.805 187 L CB 1.755 43.822 42.059 0.013 0.000 1.174 187 L HN 0.786 nan 8.230 nan 0.000 0.434 188 A N 4.873 127.669 122.820 -0.039 0.000 2.644 188 A HA 0.632 4.986 4.320 0.057 0.000 0.343 188 A C -2.501 175.068 177.584 -0.024 0.000 1.324 188 A CA -1.481 50.559 52.037 0.004 0.000 0.846 188 A CB -0.160 18.842 19.000 0.003 0.000 1.128 188 A HN 0.331 nan 8.150 nan 0.000 0.484 189 P HA 0.323 nan 4.420 nan 0.000 0.274 189 P C 0.891 178.095 177.300 -0.159 0.000 1.237 189 P CA 0.172 63.232 63.100 -0.066 0.000 0.793 189 P CB 1.059 32.735 31.700 -0.041 0.000 0.977 190 G N 0.267 108.951 108.800 -0.194 0.000 2.504 190 G HA2 0.203 4.197 3.960 0.057 0.000 0.257 190 G HA3 0.203 4.197 3.960 0.057 0.000 0.257 190 G C -0.854 173.815 174.900 -0.385 0.000 1.451 190 G CA -0.361 44.503 45.100 -0.393 0.000 1.059 190 G HN 0.322 nan 8.290 nan 0.000 0.550 191 Y N -0.783 119.371 120.300 -0.242 0.000 2.620 191 Y HA 0.350 4.941 4.550 0.067 0.000 0.330 191 Y C 0.638 176.521 175.900 -0.029 0.000 1.186 191 Y CA 0.001 57.990 58.100 -0.185 0.000 1.467 191 Y CB 0.585 38.933 38.460 -0.186 0.000 1.262 191 Y HN 0.041 nan 8.280 nan 0.000 0.550 192 V N 2.415 122.428 119.914 0.166 0.000 2.735 192 V HA 0.617 4.771 4.120 0.057 0.000 0.310 192 V C -0.170 176.011 176.094 0.145 0.000 1.061 192 V CA -1.456 60.917 62.300 0.121 0.000 0.913 192 V CB 1.948 33.808 31.823 0.061 0.000 1.005 192 V HN 0.830 nan 8.190 nan 0.000 0.428 193 A N 3.220 126.116 122.820 0.125 0.000 3.004 193 A HA 0.606 4.960 4.320 0.057 0.000 0.286 193 A C 0.566 178.189 177.584 0.065 0.000 1.632 193 A CA 0.211 52.313 52.037 0.108 0.000 1.339 193 A CB -0.683 18.377 19.000 0.100 0.000 1.136 193 A HN 1.013 nan 8.150 nan 0.000 0.577 194 T N -2.549 112.043 114.554 0.064 0.000 2.858 194 T HA 0.480 4.865 4.350 0.057 0.000 0.285 194 T C 0.856 175.576 174.700 0.034 0.000 1.052 194 T CA -0.149 61.975 62.100 0.040 0.000 1.009 194 T CB 1.016 69.906 68.868 0.036 0.000 1.241 194 T HN 0.189 nan 8.240 nan 0.000 0.542 195 E N 0.284 120.496 120.200 0.021 0.000 2.114 195 E HA -0.213 4.171 4.350 0.057 0.000 0.199 195 E C 1.980 178.594 176.600 0.022 0.000 1.008 195 E CA 2.079 58.488 56.400 0.015 0.000 0.810 195 E CB -0.541 29.165 29.700 0.010 0.000 0.739 195 E HN 0.699 nan 8.360 nan 0.000 0.456 196 M N -0.409 119.210 119.600 0.031 0.000 2.337 196 M HA -0.154 4.360 4.480 0.057 0.000 0.261 196 M C 1.177 177.508 176.300 0.053 0.000 1.067 196 M CA 2.191 57.511 55.300 0.034 0.000 1.074 196 M CB -0.079 32.541 32.600 0.033 0.000 1.395 196 M HN 0.282 nan 8.290 nan 0.000 0.431 197 T N -3.074 111.527 114.554 0.078 0.000 3.043 197 T HA 0.141 4.525 4.350 0.057 0.000 0.272 197 T C 1.255 176.000 174.700 0.075 0.000 0.990 197 T CA -0.180 62.008 62.100 0.146 0.000 0.897 197 T CB -0.193 68.830 68.868 0.260 0.000 1.111 197 T HN 0.416 nan 8.240 nan 0.000 0.529 198 L N 1.549 122.779 121.223 0.011 0.000 2.017 198 L HA 0.038 4.412 4.340 0.057 0.000 0.208 198 L C 2.563 179.375 176.870 -0.096 0.000 1.073 198 L CA 1.624 56.432 54.840 -0.055 0.000 0.745 198 L CB -0.331 41.700 42.059 -0.047 0.000 0.894 198 L HN 0.079 nan 8.230 nan 0.000 0.432 199 K N -0.754 119.610 120.400 -0.061 0.000 2.044 199 K HA -0.249 4.105 4.320 0.057 0.000 0.210 199 K C 2.063 178.590 176.600 -0.121 0.000 1.049 199 K CA 2.233 58.476 56.287 -0.074 0.000 0.927 199 K CB -0.351 32.127 32.500 -0.037 0.000 0.713 199 K HN 0.378 nan 8.250 nan 0.000 0.443 200 M N -0.005 119.528 119.600 -0.112 0.000 2.296 200 M HA -0.104 4.410 4.480 0.057 0.000 0.265 200 M C 1.993 178.000 176.300 -0.487 0.000 1.064 200 M CA 1.326 56.480 55.300 -0.244 0.000 1.109 200 M CB 0.017 32.576 32.600 -0.068 0.000 1.396 200 M HN 0.049 nan 8.290 nan 0.000 0.430 201 R N -0.159 120.099 120.500 -0.403 0.000 2.148 201 R HA -0.078 4.297 4.340 0.057 0.000 0.223 201 R C 1.621 177.587 176.300 -0.557 0.000 1.088 201 R CA 0.949 56.682 56.100 -0.612 0.000 0.985 201 R CB -0.155 29.779 30.300 -0.612 0.000 0.880 201 R HN 0.468 nan 8.270 nan 0.000 0.451 202 E N 0.442 120.433 120.200 -0.348 0.000 2.418 202 E HA -0.066 4.318 4.350 0.057 0.000 0.197 202 E C -0.164 176.316 176.600 -0.201 0.000 1.026 202 E CA 0.430 56.680 56.400 -0.250 0.000 0.862 202 E CB 0.250 29.847 29.700 -0.173 0.000 0.799 202 E HN 0.199 nan 8.360 nan 0.000 0.518 203 R N 0.771 121.136 120.500 -0.224 0.000 2.215 203 R HA 0.151 4.525 4.340 0.057 0.000 0.337 203 R C -2.100 174.091 176.300 -0.181 0.000 1.010 203 R CA -1.630 54.362 56.100 -0.180 0.000 0.871 203 R CB 0.853 31.046 30.300 -0.178 0.000 1.134 203 R HN -0.089 nan 8.270 nan 0.000 0.477 204 P HA -0.222 nan 4.420 nan 0.000 0.217 204 P C 1.021 178.275 177.300 -0.075 0.000 1.150 204 P CA 0.901 63.976 63.100 -0.042 0.000 0.832 204 P CB 0.251 31.941 31.700 -0.016 0.000 0.787 205 E N -0.305 119.842 120.200 -0.089 0.000 2.448 205 E HA -0.178 4.206 4.350 0.057 0.000 0.203 205 E C 1.309 177.827 176.600 -0.136 0.000 1.046 205 E CA 1.150 57.497 56.400 -0.089 0.000 0.871 205 E CB -0.763 28.895 29.700 -0.071 0.000 0.790 205 E HN 0.237 nan 8.360 nan 0.000 0.545 206 L N -1.035 120.045 121.223 -0.238 0.000 2.541 206 L HA 0.165 4.539 4.340 0.057 0.000 0.187 206 L C 2.020 178.482 176.870 -0.679 0.000 1.098 206 L CA 0.449 55.020 54.840 -0.448 0.000 0.846 206 L CB -0.632 41.082 42.059 -0.575 0.000 1.151 206 L HN 0.019 nan 8.230 nan 0.000 0.492 207 F N 1.119 120.614 119.950 -0.759 0.000 2.250 207 F HA -0.189 4.373 4.527 0.058 0.000 0.301 207 F C 2.210 177.876 175.800 -0.222 0.000 1.077 207 F CA 1.688 59.319 58.000 -0.614 0.000 1.348 207 F CB -0.064 38.700 39.000 -0.392 0.000 1.040 207 F HN 0.220 nan 8.300 nan 0.000 0.509 208 E N -1.012 119.077 120.200 -0.185 0.000 2.046 208 E HA -0.139 4.245 4.350 0.057 0.000 0.190 208 E C 2.123 178.682 176.600 -0.069 0.000 0.982 208 E CA 1.628 57.938 56.400 -0.149 0.000 0.800 208 E CB -0.438 29.221 29.700 -0.067 0.000 0.756 208 E HN 0.296 nan 8.360 nan 0.000 0.449 209 T N 0.817 115.365 114.554 -0.009 0.000 2.665 209 T HA -0.198 4.186 4.350 0.057 0.000 0.268 209 T C 1.319 176.182 174.700 0.271 0.000 1.035 209 T CA 1.400 63.569 62.100 0.116 0.000 1.151 209 T CB -0.368 68.588 68.868 0.146 0.000 0.862 209 T HN 0.254 nan 8.240 nan 0.000 0.438 210 W N 1.475 122.739 121.300 -0.059 0.000 2.301 210 W HA -0.055 4.647 4.660 0.070 0.000 0.325 210 W C 2.173 178.722 176.519 0.050 0.000 1.250 210 W CA 0.517 57.839 57.345 -0.039 0.000 1.261 210 W CB -1.425 27.774 29.460 -0.436 0.000 1.157 210 W HN 0.270 nan 8.180 nan 0.000 0.473 211 L N -0.882 120.385 121.223 0.073 0.000 2.156 211 L HA -0.131 4.244 4.340 0.057 0.000 0.208 211 L C 1.993 178.927 176.870 0.106 0.000 1.095 211 L CA 1.648 56.495 54.840 0.012 0.000 0.770 211 L CB -0.896 41.035 42.059 -0.212 0.000 0.914 211 L HN -0.087 nan 8.230 nan 0.000 0.439 212 D N -0.242 120.220 120.400 0.103 0.000 2.277 212 D HA -0.134 4.540 4.640 0.057 0.000 0.208 212 D C 2.093 178.519 176.300 0.211 0.000 0.962 212 D CA 0.869 54.938 54.000 0.116 0.000 0.865 212 D CB 0.219 41.046 40.800 0.044 0.000 0.939 212 D HN 0.053 nan 8.370 nan 0.000 0.510 213 M N -0.036 119.711 119.600 0.245 0.000 2.556 213 M HA 0.113 4.627 4.480 0.057 0.000 0.245 213 M C 0.050 176.509 176.300 0.264 0.000 1.128 213 M CA 0.562 56.001 55.300 0.231 0.000 1.069 213 M CB 0.038 32.743 32.600 0.175 0.000 1.469 213 M HN -0.167 nan 8.290 nan 0.000 0.494 214 T N 1.161 115.905 114.554 0.316 0.000 2.772 214 T HA 0.271 4.655 4.350 0.057 0.000 0.288 214 T C -1.884 172.788 174.700 -0.047 0.000 0.994 214 T CA -1.159 61.034 62.100 0.155 0.000 0.951 214 T CB 2.166 71.184 68.868 0.250 0.000 0.933 214 T HN -0.048 nan 8.240 nan 0.000 0.447 215 P HA -0.060 nan 4.420 nan 0.000 0.216 215 P C 1.474 178.662 177.300 -0.187 0.000 1.150 215 P CA 1.249 63.982 63.100 -0.612 0.000 0.843 215 P CB 0.044 31.205 31.700 -0.898 0.000 0.787 216 M N -2.620 116.905 119.600 -0.125 0.000 2.557 216 M HA 0.094 4.608 4.480 0.057 0.000 0.259 216 M C 1.235 177.538 176.300 0.006 0.000 1.086 216 M CA 1.164 56.437 55.300 -0.045 0.000 1.096 216 M CB -0.744 31.835 32.600 -0.034 0.000 1.424 216 M HN 0.052 nan 8.290 nan 0.000 0.488 217 G N 2.619 111.437 108.800 0.031 0.000 2.168 217 G HA2 -0.290 3.704 3.960 0.057 0.000 0.257 217 G HA3 -0.290 3.704 3.960 0.057 0.000 0.257 217 G C 0.020 174.939 174.900 0.032 0.000 0.997 217 G CA 0.765 45.893 45.100 0.047 0.000 0.708 217 G HN 0.606 nan 8.290 nan 0.000 0.520 218 R N -2.138 118.395 120.500 0.055 0.000 2.739 218 R HA 0.714 5.088 4.340 0.057 0.000 0.271 218 R C -0.164 176.212 176.300 0.127 0.000 1.010 218 R CA -0.698 55.449 56.100 0.077 0.000 0.897 218 R CB 0.376 30.720 30.300 0.073 0.000 1.236 218 R HN 0.163 nan 8.270 nan 0.000 0.466 219 C N 1.304 120.716 119.300 0.186 0.000 2.656 219 C HA 0.534 5.028 4.460 0.057 0.000 0.391 219 C C 1.373 176.450 174.990 0.144 0.000 1.300 219 C CA 0.503 59.656 59.018 0.225 0.000 2.302 219 C CB 0.708 28.634 27.740 0.310 0.000 2.655 219 C HN 0.851 nan 8.230 nan 0.000 0.656 220 G N 1.297 110.169 108.800 0.120 0.000 2.537 220 G HA2 0.425 4.419 3.960 0.057 0.000 0.273 220 G HA3 0.425 4.419 3.960 0.057 0.000 0.273 220 G C -0.559 174.387 174.900 0.077 0.000 1.189 220 G CA -0.104 45.042 45.100 0.076 0.000 0.881 220 G HN 0.727 nan 8.290 nan 0.000 0.535 221 E N 0.663 120.896 120.200 0.055 0.000 2.242 221 E HA 0.203 4.587 4.350 0.057 0.000 0.275 221 E C -1.503 175.118 176.600 0.036 0.000 1.002 221 E CA -1.859 54.569 56.400 0.047 0.000 0.841 221 E CB 2.077 31.800 29.700 0.038 0.000 1.109 221 E HN 0.065 nan 8.360 nan 0.000 0.394 222 P HA -0.192 nan 4.420 nan 0.000 0.216 222 P C 1.303 178.613 177.300 0.016 0.000 1.150 222 P CA 1.736 64.848 63.100 0.020 0.000 0.843 222 P CB 0.227 31.936 31.700 0.013 0.000 0.787 223 S N -0.429 115.282 115.700 0.018 0.000 2.419 223 S HA -0.199 4.306 4.470 0.057 0.000 0.233 223 S C 1.735 176.349 174.600 0.022 0.000 1.016 223 S CA 1.158 59.369 58.200 0.019 0.000 0.974 223 S CB -1.141 62.069 63.200 0.017 0.000 0.786 223 S HN 0.314 nan 8.310 nan 0.000 0.492 224 E N 0.648 120.860 120.200 0.021 0.000 2.208 224 E HA 0.006 4.391 4.350 0.057 0.000 0.193 224 E C 1.661 178.276 176.600 0.025 0.000 0.988 224 E CA 0.703 57.114 56.400 0.018 0.000 0.828 224 E CB -0.137 29.573 29.700 0.015 0.000 0.763 224 E HN 0.489 nan 8.360 nan 0.000 0.478 225 I N 1.045 121.631 120.570 0.026 0.000 2.339 225 I HA -0.067 4.137 4.170 0.057 0.000 0.245 225 I C 2.561 178.705 176.117 0.045 0.000 1.096 225 I CA 0.733 62.051 61.300 0.030 0.000 1.408 225 I CB -1.438 36.572 38.000 0.018 0.000 1.092 225 I HN -0.028 nan 8.210 nan 0.000 0.423 226 A N 1.519 124.360 122.820 0.035 0.000 1.903 226 A HA -0.265 4.089 4.320 0.057 0.000 0.219 226 A C 2.570 180.228 177.584 0.123 0.000 1.191 226 A CA 2.703 54.772 52.037 0.054 0.000 0.638 226 A CB -0.976 18.040 19.000 0.027 0.000 0.823 226 A HN 0.429 nan 8.150 nan 0.000 0.451 227 A N -0.497 122.380 122.820 0.095 0.000 1.908 227 A HA 0.114 4.469 4.320 0.057 0.000 0.218 227 A C 2.512 180.186 177.584 0.150 0.000 1.181 227 A CA 2.340 54.437 52.037 0.099 0.000 0.627 227 A CB -1.008 18.013 19.000 0.035 0.000 0.818 227 A HN 1.189 nan 8.150 nan 0.000 0.445 228 A N -0.323 122.578 122.820 0.136 0.000 1.898 228 A HA 0.217 4.571 4.320 0.057 0.000 0.216 228 A C 2.488 180.215 177.584 0.239 0.000 1.181 228 A CA 1.923 54.074 52.037 0.190 0.000 0.620 228 A CB -0.934 18.140 19.000 0.124 0.000 0.819 228 A HN 1.038 nan 8.150 nan 0.000 0.442 229 A N -0.470 122.468 122.820 0.196 0.000 1.930 229 A HA 0.009 4.363 4.320 0.057 0.000 0.217 229 A C 2.097 179.868 177.584 0.311 0.000 1.175 229 A CA 1.658 53.829 52.037 0.223 0.000 0.627 229 A CB -0.583 18.532 19.000 0.192 0.000 0.815 229 A HN 0.657 nan 8.150 nan 0.000 0.443 230 L N -1.104 120.336 121.223 0.361 0.000 2.012 230 L HA -0.128 4.246 4.340 0.057 0.000 0.210 230 L C 2.169 179.154 176.870 0.190 0.000 1.073 230 L CA 2.431 57.435 54.840 0.273 0.000 0.748 230 L CB -1.055 41.161 42.059 0.262 0.000 0.891 230 L HN 0.439 nan 8.230 nan 0.000 0.431 231 F N 0.071 120.114 119.950 0.155 0.000 2.043 231 F HA -0.266 4.293 4.527 0.053 0.000 0.297 231 F C 2.146 178.022 175.800 0.126 0.000 1.121 231 F CA 2.113 60.234 58.000 0.202 0.000 1.199 231 F CB -0.767 38.346 39.000 0.187 0.000 0.968 231 F HN 0.093 nan 8.300 nan 0.000 0.478 232 L N -0.096 120.954 121.223 -0.289 0.000 2.079 232 L HA -0.194 4.180 4.340 0.057 0.000 0.210 232 L C 2.638 179.354 176.870 -0.257 0.000 1.081 232 L CA 1.267 55.873 54.840 -0.390 0.000 0.752 232 L CB -1.105 40.885 42.059 -0.115 0.000 0.896 232 L HN 0.329 nan 8.230 nan 0.000 0.433 233 A N -0.744 121.993 122.820 -0.138 0.000 2.123 233 A HA 0.016 4.371 4.320 0.057 0.000 0.214 233 A C 1.441 178.898 177.584 -0.210 0.000 1.152 233 A CA 0.606 52.557 52.037 -0.145 0.000 0.728 233 A CB -0.217 18.696 19.000 -0.144 0.000 0.814 233 A HN 0.442 nan 8.150 nan 0.000 0.464 234 S N -0.725 114.852 115.700 -0.204 0.000 2.669 234 S HA 0.400 4.904 4.470 0.057 0.000 0.270 234 S C -1.807 172.688 174.600 -0.175 0.000 1.225 234 S CA -0.935 57.166 58.200 -0.166 0.000 0.991 234 S CB 0.785 63.952 63.200 -0.056 0.000 0.987 234 S HN 0.020 nan 8.310 nan 0.000 0.552 235 P HA 0.021 nan 4.420 nan 0.000 0.223 235 P C 1.283 178.477 177.300 -0.176 0.000 1.144 235 P CA 1.351 64.361 63.100 -0.150 0.000 0.783 235 P CB -0.290 31.329 31.700 -0.136 0.000 0.771 236 A N 0.249 122.933 122.820 -0.227 0.000 2.024 236 A HA -0.040 4.314 4.320 0.057 0.000 0.220 236 A C 2.009 179.568 177.584 -0.041 0.000 1.164 236 A CA 1.721 53.644 52.037 -0.191 0.000 0.643 236 A CB -1.216 17.588 19.000 -0.328 0.000 0.806 236 A HN 0.242 nan 8.150 nan 0.000 0.451 237 A N 0.153 122.810 122.820 -0.271 0.000 2.462 237 A HA 0.378 4.733 4.320 0.057 0.000 0.261 237 A C 1.794 179.295 177.584 -0.138 0.000 1.323 237 A CA 0.796 52.610 52.037 -0.372 0.000 0.913 237 A CB -0.751 17.787 19.000 -0.770 0.000 1.028 237 A HN 0.798 nan 8.150 nan 0.000 0.511 238 S N -1.384 114.282 115.700 -0.057 0.000 2.469 238 S HA -0.163 4.341 4.470 0.057 0.000 0.238 238 S C 1.204 175.865 174.600 0.102 0.000 0.998 238 S CA 1.161 59.358 58.200 -0.004 0.000 0.957 238 S CB -0.514 62.679 63.200 -0.012 0.000 0.764 238 S HN 0.580 nan 8.310 nan 0.000 0.514 239 Y N 1.695 121.980 120.300 -0.026 0.000 2.571 239 Y HA 0.505 5.090 4.550 0.058 0.000 0.275 239 Y C -0.257 175.643 175.900 0.000 0.000 1.179 239 Y CA -1.231 56.866 58.100 -0.004 0.000 1.242 239 Y CB 0.367 38.836 38.460 0.014 0.000 1.126 239 Y HN 0.077 nan 8.280 nan 0.000 0.524 240 V N 0.994 120.888 119.914 -0.034 0.000 2.313 240 V HA 0.407 4.561 4.120 0.057 0.000 0.278 240 V C -0.008 176.024 176.094 -0.104 0.000 1.017 240 V CA -0.335 61.921 62.300 -0.073 0.000 0.823 240 V CB 1.156 32.952 31.823 -0.046 0.000 1.010 240 V HN 0.184 nan 8.190 nan 0.000 0.443 241 T N 2.894 117.372 114.554 -0.126 0.000 2.933 241 T HA 0.608 4.993 4.350 0.057 0.000 0.305 241 T C 0.602 175.249 174.700 -0.089 0.000 1.092 241 T CA 0.604 62.647 62.100 -0.095 0.000 1.008 241 T CB 1.444 70.264 68.868 -0.079 0.000 1.102 241 T HN 1.453 nan 8.240 nan 0.000 0.469 242 G N 2.032 110.790 108.800 -0.070 0.000 2.176 242 G HA2 0.048 4.042 3.960 0.057 0.000 0.252 242 G HA3 0.048 4.042 3.960 0.057 0.000 0.252 242 G C 0.206 175.062 174.900 -0.073 0.000 1.024 242 G CA 0.237 45.294 45.100 -0.071 0.000 0.755 242 G HN 1.201 nan 8.290 nan 0.000 0.507 243 A N -0.001 122.776 122.820 -0.070 0.000 2.306 243 A HA 0.789 5.143 4.320 0.057 0.000 0.314 243 A C 0.173 177.699 177.584 -0.096 0.000 1.164 243 A CA -0.639 51.359 52.037 -0.065 0.000 0.822 243 A CB 0.749 19.730 19.000 -0.031 0.000 1.130 243 A HN 0.570 nan 8.150 nan 0.000 0.496 244 I N 3.153 123.650 120.570 -0.121 0.000 2.330 244 I HA 0.202 4.406 4.170 0.057 0.000 0.286 244 I C -0.564 175.478 176.117 -0.124 0.000 1.025 244 I CA -0.407 60.767 61.300 -0.209 0.000 1.197 244 I CB 0.810 38.605 38.000 -0.342 0.000 1.358 244 I HN 0.541 nan 8.210 nan 0.000 0.467 245 L N 7.295 128.469 121.223 -0.081 0.000 2.259 245 L HA 0.638 5.012 4.340 0.057 0.000 0.288 245 L C 0.387 177.242 176.870 -0.026 0.000 1.051 245 L CA -0.220 54.610 54.840 -0.017 0.000 0.824 245 L CB 0.923 43.012 42.059 0.051 0.000 1.206 245 L HN 0.636 nan 8.230 nan 0.000 0.429 246 A N 4.875 127.679 122.820 -0.026 0.000 2.409 246 A HA 0.575 4.929 4.320 0.057 0.000 0.262 246 A C -0.263 177.311 177.584 -0.017 0.000 1.113 246 A CA -0.312 51.711 52.037 -0.025 0.000 0.790 246 A CB 0.331 19.319 19.000 -0.020 0.000 1.046 246 A HN 0.646 nan 8.150 nan 0.000 0.496 247 V N 3.923 123.825 119.914 -0.021 0.000 2.384 247 V HA 0.243 4.398 4.120 0.057 0.000 0.257 247 V C -0.649 175.427 176.094 -0.031 0.000 0.969 247 V CA -0.009 62.281 62.300 -0.017 0.000 0.910 247 V CB 0.480 32.303 31.823 0.000 0.000 1.150 247 V HN 1.035 nan 8.190 nan 0.000 0.481 248 D N 0.641 121.021 120.400 -0.033 0.000 2.562 248 D HA 0.204 4.878 4.640 0.057 0.000 0.246 248 D C 1.340 177.634 176.300 -0.010 0.000 1.347 248 D CA 0.357 54.332 54.000 -0.042 0.000 0.800 248 D CB 0.483 41.253 40.800 -0.051 0.000 1.111 248 D HN 0.577 nan 8.370 nan 0.000 0.508 249 G N 0.292 109.077 108.800 -0.024 0.000 2.187 249 G HA2 -0.060 3.934 3.960 0.057 0.000 0.261 249 G HA3 -0.060 3.934 3.960 0.057 0.000 0.261 249 G C 1.258 176.098 174.900 -0.100 0.000 1.000 249 G CA 0.726 45.804 45.100 -0.037 0.000 0.718 249 G HN 1.498 nan 8.290 nan 0.000 0.519 250 G N -1.949 106.788 108.800 -0.105 0.000 2.157 250 G HA2 -0.272 3.722 3.960 0.057 0.000 0.239 250 G HA3 -0.272 3.722 3.960 0.057 0.000 0.239 250 G C 0.832 175.619 174.900 -0.188 0.000 0.982 250 G CA 1.242 46.227 45.100 -0.192 0.000 0.650 250 G HN 1.518 nan 8.290 nan 0.000 0.527 251 Y N 1.938 122.130 120.300 -0.180 0.000 2.193 251 Y HA -0.191 4.377 4.550 0.029 0.000 0.285 251 Y C 3.001 178.869 175.900 -0.052 0.000 1.166 251 Y CA 3.233 61.267 58.100 -0.112 0.000 1.181 251 Y CB -0.016 38.379 38.460 -0.108 0.000 0.976 251 Y HN 0.506 nan 8.280 nan 0.000 0.520 252 T N -3.505 111.135 114.554 0.144 0.000 3.085 252 T HA -0.048 4.336 4.350 0.057 0.000 0.263 252 T C 1.775 176.493 174.700 0.030 0.000 1.127 252 T CA 0.854 63.020 62.100 0.111 0.000 1.103 252 T CB -0.810 68.115 68.868 0.095 0.000 0.921 252 T HN 0.162 nan 8.240 nan 0.000 0.510 253 V N -0.335 119.547 119.914 -0.053 0.000 2.343 253 V HA -0.032 4.122 4.120 0.057 0.000 0.247 253 V C 1.723 177.842 176.094 0.042 0.000 1.051 253 V CA 0.718 62.977 62.300 -0.069 0.000 1.036 253 V CB -0.684 31.015 31.823 -0.207 0.000 0.654 253 V HN 0.514 nan 8.190 nan 0.000 0.451 254 W N 0.000 121.254 121.300 -0.076 0.000 2.388 254 W HA 0.000 4.678 4.660 0.031 0.000 0.303 254 W CA 0.000 57.288 57.345 -0.095 0.000 1.226 254 W CB 0.000 29.368 29.460 -0.154 0.000 1.126 254 W HN 0.000 nan 8.180 nan 0.000 0.535