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 3lvf_1_P DATA FIRST_RESID -1 DATA SEQUENCE GSMAVKVAIN GFGRIGRLAF RRIQEVEGLE VVAVNDLTDD DMLAHLLKYD DATA SEQUENCE TMQGRFTGEV EVVDGGFRVN GKEVKSFSEP DASKLPWKDL NIDVVLECTG DATA SEQUENCE FYTDKDKAQA HIEAGAKKVL ISAPATGDLK TIVFNTNHQE LDGSETVVSG DATA SEQUENCE ASCTTNSLAP VAKVLNDDFG LVEGLMTTIH AYTGDQNTQD APHRKGDKRR DATA SEQUENCE ARAAAENIIP NSTGAAKAIG KVIPEIDGKL DGGAQRVPVA TGSLTELTVV DATA SEQUENCE LEKQDVTVEQ VNEAMKNASN ESFGYTEDEI VSSDVVGMTY GSLFDATQTR DATA SEQUENCE VMSVGDRQLV KVAAWYDNEM SYTAQLVRTL AYLAELSK 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 -1 G HA3 0.000 4.010 3.960 0.084 0.000 0.244 -1 G C 0.000 174.892 174.900 -0.013 0.000 0.946 -1 G CA 0.000 45.094 45.100 -0.010 0.000 0.502 0 S N -0.667 115.025 115.700 -0.014 0.000 2.565 0 S HA 0.736 5.256 4.470 0.084 0.000 0.276 0 S C 0.053 174.643 174.600 -0.018 0.000 1.326 0 S CA 0.050 58.240 58.200 -0.017 0.000 1.045 0 S CB 0.906 64.096 63.200 -0.016 0.000 0.918 0 S HN 0.656 nan 8.310 nan 0.000 0.505 1 M N 1.454 121.041 119.600 -0.022 0.000 2.569 1 M HA 0.539 5.070 4.480 0.084 0.000 0.279 1 M C -0.377 175.905 176.300 -0.030 0.000 1.253 1 M CA -0.839 54.447 55.300 -0.024 0.000 0.867 1 M CB 2.424 35.010 32.600 -0.023 0.000 1.727 1 M HN 0.899 nan 8.290 nan 0.000 0.467 2 A N 1.489 124.289 122.820 -0.033 0.000 2.498 2 A HA 0.411 4.781 4.320 0.084 0.000 0.239 2 A C -0.157 177.398 177.584 -0.047 0.000 1.068 2 A CA -0.354 51.658 52.037 -0.042 0.000 0.766 2 A CB -0.048 18.925 19.000 -0.045 0.000 1.003 2 A HN 0.596 nan 8.150 nan 0.000 0.497 3 V N 3.822 123.703 119.914 -0.055 0.000 2.485 3 V HA 0.003 4.173 4.120 0.084 0.000 0.287 3 V C 0.701 176.751 176.094 -0.074 0.000 1.022 3 V CA 0.474 62.736 62.300 -0.062 0.000 1.067 3 V CB 0.120 31.904 31.823 -0.065 0.000 0.967 3 V HN 0.801 nan 8.190 nan 0.000 0.479 4 K N 4.438 124.792 120.400 -0.078 0.000 2.285 4 K HA 0.461 4.832 4.320 0.084 0.000 0.286 4 K C -0.740 175.780 176.600 -0.132 0.000 1.072 4 K CA -0.308 55.925 56.287 -0.091 0.000 0.913 4 K CB 1.236 33.691 32.500 -0.075 0.000 1.067 4 K HN 0.484 nan 8.250 nan 0.000 0.479 5 V N 2.292 122.124 119.914 -0.137 0.000 2.513 5 V HA 0.529 4.699 4.120 0.084 0.000 0.299 5 V C -0.174 175.793 176.094 -0.211 0.000 1.035 5 V CA -0.950 61.248 62.300 -0.169 0.000 0.889 5 V CB 1.576 33.327 31.823 -0.120 0.000 0.988 5 V HN 0.845 nan 8.190 nan 0.000 0.440 6 A N 5.477 128.087 122.820 -0.349 0.000 2.330 6 A HA 0.866 5.236 4.320 0.084 0.000 0.327 6 A C -0.724 176.720 177.584 -0.234 0.000 1.155 6 A CA -0.555 51.227 52.037 -0.424 0.000 0.803 6 A CB 0.723 19.031 19.000 -1.154 0.000 1.208 6 A HN 0.779 nan 8.150 nan 0.000 0.477 7 I N 2.445 123.003 120.570 -0.020 0.000 2.330 7 I HA 0.187 4.408 4.170 0.084 0.000 0.289 7 I C -0.223 176.006 176.117 0.186 0.000 1.001 7 I CA -0.486 60.879 61.300 0.108 0.000 1.193 7 I CB 1.423 39.585 38.000 0.271 0.000 1.345 7 I HN 0.640 nan 8.210 nan 0.000 0.461 8 N N 5.070 123.867 118.700 0.161 0.000 2.439 8 N HA 0.530 5.320 4.740 0.084 0.000 0.249 8 N C -0.154 175.513 175.510 0.262 0.000 1.003 8 N CA 0.238 53.441 53.050 0.254 0.000 0.942 8 N CB 1.118 39.763 38.487 0.263 0.000 1.115 8 N HN 0.821 nan 8.380 nan 0.000 0.505 9 G N 3.094 112.070 108.800 0.294 0.000 2.897 9 G HA2 -0.214 3.797 3.960 0.084 0.000 0.436 9 G HA3 -0.214 3.797 3.960 0.084 0.000 0.436 9 G C -0.589 174.511 174.900 0.333 0.000 1.079 9 G CA -0.764 44.512 45.100 0.294 0.000 1.090 9 G HN 0.504 nan 8.290 nan 0.000 0.480 10 F N 3.587 123.615 119.950 0.130 0.000 2.833 10 F HA 0.503 5.082 4.527 0.086 0.000 0.327 10 F C 1.237 177.078 175.800 0.068 0.000 1.184 10 F CA -0.112 57.942 58.000 0.090 0.000 1.328 10 F CB -0.172 38.866 39.000 0.063 0.000 1.440 10 F HN 0.596 nan 8.300 nan 0.000 0.569 11 G N 0.962 109.797 108.800 0.058 0.000 2.695 11 G HA2 0.145 4.156 3.960 0.084 0.000 0.213 11 G HA3 0.145 4.156 3.960 0.084 0.000 0.213 11 G C 1.125 175.980 174.900 -0.074 0.000 1.406 11 G CA -0.360 44.743 45.100 0.006 0.000 1.049 11 G HN 0.110 nan 8.290 nan 0.000 0.573 12 R N -0.705 119.785 120.500 -0.017 0.000 2.080 12 R HA -0.042 4.348 4.340 0.084 0.000 0.236 12 R C 2.441 178.739 176.300 -0.003 0.000 1.137 12 R CA 0.903 56.989 56.100 -0.023 0.000 0.943 12 R CB -0.952 29.353 30.300 0.009 0.000 0.846 12 R HN 0.406 nan 8.270 nan 0.000 0.431 13 I N -0.083 120.520 120.570 0.054 0.000 2.286 13 I HA -0.080 4.141 4.170 0.084 0.000 0.245 13 I C 2.422 178.593 176.117 0.090 0.000 1.104 13 I CA 1.393 62.758 61.300 0.109 0.000 1.397 13 I CB -1.834 36.275 38.000 0.182 0.000 1.072 13 I HN 0.205 nan 8.210 nan 0.000 0.417 14 G N 1.190 110.039 108.800 0.081 0.000 2.446 14 G HA2 -0.252 3.758 3.960 0.084 0.000 0.217 14 G HA3 -0.252 3.758 3.960 0.084 0.000 0.217 14 G C 1.897 176.811 174.900 0.023 0.000 1.168 14 G CA 0.462 45.633 45.100 0.119 0.000 0.771 14 G HN 0.324 nan 8.290 nan 0.000 0.551 15 R N -0.277 120.042 120.500 -0.302 0.000 2.090 15 R HA 0.152 4.542 4.340 0.084 0.000 0.228 15 R C 2.637 178.868 176.300 -0.116 0.000 1.110 15 R CA 0.638 56.412 56.100 -0.542 0.000 0.973 15 R CB -0.412 29.407 30.300 -0.801 0.000 0.869 15 R HN 0.334 nan 8.270 nan 0.000 0.440 16 L N 0.171 121.367 121.223 -0.046 0.000 2.141 16 L HA -0.084 4.307 4.340 0.084 0.000 0.209 16 L C 2.651 179.567 176.870 0.078 0.000 1.094 16 L CA 0.959 55.818 54.840 0.031 0.000 0.763 16 L CB -0.570 41.509 42.059 0.034 0.000 0.908 16 L HN 0.218 nan 8.230 nan 0.000 0.437 17 A N 0.022 122.897 122.820 0.093 0.000 1.902 17 A HA -0.261 4.109 4.320 0.084 0.000 0.217 17 A C 2.173 179.832 177.584 0.125 0.000 1.181 17 A CA 1.348 53.440 52.037 0.091 0.000 0.623 17 A CB -0.791 18.268 19.000 0.097 0.000 0.818 17 A HN 0.377 nan 8.150 nan 0.000 0.443 18 F N 0.632 120.627 119.950 0.076 0.000 2.095 18 F HA -0.220 4.356 4.527 0.082 0.000 0.298 18 F C 2.507 178.360 175.800 0.088 0.000 1.104 18 F CA 2.114 60.187 58.000 0.121 0.000 1.232 18 F CB -0.160 38.996 39.000 0.260 0.000 0.987 18 F HN 0.110 nan 8.300 nan 0.000 0.475 19 R N -0.387 120.298 120.500 0.309 0.000 2.091 19 R HA -0.210 4.180 4.340 0.084 0.000 0.238 19 R C 2.323 178.705 176.300 0.137 0.000 1.136 19 R CA 1.631 57.902 56.100 0.285 0.000 0.959 19 R CB -0.473 29.979 30.300 0.254 0.000 0.856 19 R HN 0.149 nan 8.270 nan 0.000 0.437 20 R N 1.362 121.901 120.500 0.065 0.000 2.081 20 R HA -0.042 4.348 4.340 0.084 0.000 0.235 20 R C 1.952 178.227 176.300 -0.042 0.000 1.131 20 R CA 1.426 57.529 56.100 0.005 0.000 0.960 20 R CB -0.546 29.747 30.300 -0.012 0.000 0.856 20 R HN 0.210 nan 8.270 nan 0.000 0.436 21 I N 0.820 121.342 120.570 -0.079 0.000 2.361 21 I HA -0.271 3.950 4.170 0.084 0.000 0.251 21 I C 1.807 177.835 176.117 -0.147 0.000 1.133 21 I CA 0.936 62.156 61.300 -0.134 0.000 1.413 21 I CB -0.299 37.594 38.000 -0.179 0.000 1.073 21 I HN 0.215 nan 8.210 nan 0.000 0.424 22 Q N 1.078 120.790 119.800 -0.146 0.000 2.234 22 Q HA -0.227 4.163 4.340 0.084 0.000 0.206 22 Q C 1.591 177.567 176.000 -0.041 0.000 0.980 22 Q CA 1.571 57.327 55.803 -0.078 0.000 0.869 22 Q CB -0.451 28.330 28.738 0.072 0.000 0.912 22 Q HN 0.738 nan 8.270 nan 0.000 0.436 23 E N -0.587 119.591 120.200 -0.037 0.000 2.481 23 E HA 0.189 4.589 4.350 0.084 0.000 0.198 23 E C -0.259 176.308 176.600 -0.054 0.000 1.027 23 E CA -0.078 56.298 56.400 -0.040 0.000 0.900 23 E CB 0.574 30.254 29.700 -0.033 0.000 0.993 23 E HN -0.112 nan 8.360 nan 0.000 0.482 24 V N 2.559 122.433 119.914 -0.067 0.000 2.313 24 V HA 0.155 4.325 4.120 0.084 0.000 0.278 24 V C -0.091 175.962 176.094 -0.069 0.000 1.017 24 V CA -0.711 61.545 62.300 -0.072 0.000 0.823 24 V CB 1.127 32.897 31.823 -0.087 0.000 1.010 24 V HN 0.174 nan 8.190 nan 0.000 0.443 25 E N 2.888 123.054 120.200 -0.057 0.000 2.383 25 E HA 0.433 4.833 4.350 0.084 0.000 0.264 25 E C 1.233 177.803 176.600 -0.050 0.000 1.050 25 E CA 0.723 57.093 56.400 -0.050 0.000 0.896 25 E CB 0.938 30.614 29.700 -0.039 0.000 0.982 25 E HN 0.988 nan 8.360 nan 0.000 0.424 26 G N 2.188 110.959 108.800 -0.049 0.000 2.195 26 G HA2 -0.260 3.751 3.960 0.084 0.000 0.246 26 G HA3 -0.260 3.751 3.960 0.084 0.000 0.246 26 G C -0.019 174.847 174.900 -0.057 0.000 0.984 26 G CA -0.156 44.916 45.100 -0.047 0.000 0.633 26 G HN 0.355 nan 8.290 nan 0.000 0.525 27 L N 0.160 121.341 121.223 -0.070 0.000 2.386 27 L HA 0.815 5.206 4.340 0.084 0.000 0.271 27 L C -0.281 176.531 176.870 -0.097 0.000 0.993 27 L CA -0.794 53.996 54.840 -0.083 0.000 0.819 27 L CB 2.287 44.292 42.059 -0.090 0.000 1.294 27 L HN 0.214 nan 8.230 nan 0.000 0.414 28 E N 1.883 122.023 120.200 -0.100 0.000 2.275 28 E HA 0.414 4.815 4.350 0.084 0.000 0.270 28 E C -1.644 174.886 176.600 -0.116 0.000 0.882 28 E CA -0.675 55.657 56.400 -0.113 0.000 0.758 28 E CB 2.782 32.434 29.700 -0.081 0.000 1.195 28 E HN 0.312 nan 8.360 nan 0.000 0.419 29 V N 5.485 125.310 119.914 -0.149 0.000 2.389 29 V HA 0.058 4.228 4.120 0.084 0.000 0.264 29 V C 1.191 177.269 176.094 -0.026 0.000 1.049 29 V CA -0.063 62.190 62.300 -0.077 0.000 0.932 29 V CB 0.760 32.561 31.823 -0.036 0.000 1.011 29 V HN 0.680 nan 8.190 nan 0.000 0.475 30 V N 2.037 121.930 119.914 -0.034 0.000 3.307 30 V HA 0.673 4.843 4.120 0.084 0.000 0.253 30 V C 0.717 176.814 176.094 0.004 0.000 1.149 30 V CA 0.752 63.040 62.300 -0.021 0.000 1.112 30 V CB 0.084 31.897 31.823 -0.017 0.000 0.777 30 V HN 0.817 nan 8.190 nan 0.000 0.464 31 A N -0.395 122.442 122.820 0.028 0.000 2.549 31 A HA 0.835 5.205 4.320 0.084 0.000 0.297 31 A C -1.176 176.482 177.584 0.123 0.000 1.061 31 A CA -0.442 51.677 52.037 0.136 0.000 0.690 31 A CB 2.323 21.572 19.000 0.415 0.000 1.287 31 A HN 0.331 nan 8.150 nan 0.000 0.402 32 V N 1.510 121.499 119.914 0.126 0.000 2.789 32 V HA 0.622 4.793 4.120 0.084 0.000 0.311 32 V C -0.676 175.572 176.094 0.256 0.000 1.073 32 V CA -0.696 61.658 62.300 0.089 0.000 0.921 32 V CB 2.295 33.947 31.823 -0.284 0.000 1.009 32 V HN 0.982 nan 8.190 nan 0.000 0.426 33 N N 2.346 121.225 118.700 0.299 0.000 2.249 33 N HA 0.587 5.378 4.740 0.084 0.000 0.296 33 N C -1.163 174.493 175.510 0.244 0.000 1.051 33 N CA -0.398 52.841 53.050 0.314 0.000 0.815 33 N CB 2.319 41.029 38.487 0.371 0.000 1.487 33 N HN 0.866 nan 8.380 nan 0.000 0.475 34 D N 1.676 122.195 120.400 0.198 0.000 3.557 34 D HA 0.342 5.033 4.640 0.084 0.000 0.331 34 D C -0.809 175.569 176.300 0.129 0.000 1.442 34 D CA -0.242 53.868 54.000 0.182 0.000 0.971 34 D CB 0.694 41.618 40.800 0.205 0.000 1.423 34 D HN 0.435 nan 8.370 nan 0.000 0.604 35 L N 0.964 122.250 121.223 0.105 0.000 3.289 35 L HA 0.287 4.677 4.340 0.084 0.000 0.291 35 L C 0.378 177.281 176.870 0.056 0.000 1.279 35 L CA 0.041 54.921 54.840 0.066 0.000 1.025 35 L CB 1.319 43.402 42.059 0.041 0.000 1.413 35 L HN 0.190 nan 8.230 nan 0.000 0.593 36 T N -1.289 113.304 114.554 0.065 0.000 2.654 36 T HA 0.295 4.695 4.350 0.084 0.000 0.289 36 T C -1.598 173.127 174.700 0.042 0.000 1.062 36 T CA -0.590 61.541 62.100 0.051 0.000 1.041 36 T CB 1.640 70.545 68.868 0.061 0.000 1.417 36 T HN 0.292 nan 8.240 nan 0.000 0.510 37 D N 0.631 121.049 120.400 0.030 0.000 2.340 37 D HA 0.248 4.939 4.640 0.084 0.000 0.251 37 D C -0.047 176.265 176.300 0.020 0.000 1.080 37 D CA -0.464 53.548 54.000 0.019 0.000 0.971 37 D CB 0.951 41.757 40.800 0.010 0.000 1.137 37 D HN 0.407 nan 8.370 nan 0.000 0.475 38 D N 0.247 120.657 120.400 0.017 0.000 2.178 38 D HA -0.133 4.557 4.640 0.084 0.000 0.202 38 D C 1.200 177.498 176.300 -0.004 0.000 0.974 38 D CA 0.982 54.999 54.000 0.028 0.000 0.841 38 D CB -0.096 40.736 40.800 0.053 0.000 0.953 38 D HN 0.398 nan 8.370 nan 0.000 0.478 39 D N 0.009 120.411 120.400 0.003 0.000 2.123 39 D HA -0.145 4.545 4.640 0.084 0.000 0.196 39 D C 1.931 178.239 176.300 0.012 0.000 0.992 39 D CA 0.673 54.675 54.000 0.004 0.000 0.833 39 D CB -0.204 40.596 40.800 0.000 0.000 0.954 39 D HN 0.120 nan 8.370 nan 0.000 0.455 40 M N -0.064 119.543 119.600 0.011 0.000 2.132 40 M HA -0.041 4.490 4.480 0.084 0.000 0.263 40 M C 1.775 178.105 176.300 0.050 0.000 1.065 40 M CA 1.254 56.577 55.300 0.038 0.000 1.122 40 M CB -0.261 32.359 32.600 0.034 0.000 1.365 40 M HN -0.026 nan 8.290 nan 0.000 0.411 41 L N -0.458 120.767 121.223 0.003 0.000 2.017 41 L HA -0.170 4.220 4.340 0.084 0.000 0.208 41 L C 2.573 179.301 176.870 -0.237 0.000 1.073 41 L CA 1.306 56.131 54.840 -0.026 0.000 0.745 41 L CB -1.261 40.722 42.059 -0.126 0.000 0.894 41 L HN 0.434 nan 8.230 nan 0.000 0.432 42 A N -0.700 121.895 122.820 -0.375 0.000 1.898 42 A HA -0.287 4.083 4.320 0.084 0.000 0.216 42 A C 2.107 179.577 177.584 -0.190 0.000 1.181 42 A CA 1.884 53.651 52.037 -0.450 0.000 0.620 42 A CB -0.854 17.974 19.000 -0.287 0.000 0.819 42 A HN 0.505 nan 8.150 nan 0.000 0.442 43 H N -0.176 118.831 119.070 -0.105 0.000 2.353 43 H HA -0.003 4.603 4.556 0.084 0.000 0.300 43 H C 1.700 177.046 175.328 0.030 0.000 1.090 43 H CA 2.012 58.078 56.048 0.030 0.000 1.327 43 H CB -0.183 29.619 29.762 0.068 0.000 1.383 43 H HN 0.369 nan 8.280 nan 0.000 0.508 44 L N -0.481 120.758 121.223 0.027 0.000 2.217 44 L HA -0.074 4.316 4.340 0.084 0.000 0.211 44 L C 2.223 178.975 176.870 -0.197 0.000 1.107 44 L CA 0.366 55.176 54.840 -0.051 0.000 0.783 44 L CB -0.209 41.838 42.059 -0.019 0.000 0.919 44 L HN 0.308 nan 8.230 nan 0.000 0.442 45 L N 0.041 121.101 121.223 -0.271 0.000 2.027 45 L HA -0.158 4.233 4.340 0.084 0.000 0.206 45 L C 2.430 179.085 176.870 -0.359 0.000 1.074 45 L CA 1.808 56.405 54.840 -0.404 0.000 0.745 45 L CB -0.435 41.314 42.059 -0.516 0.000 0.898 45 L HN 0.041 nan 8.230 nan 0.000 0.433 46 K N -1.349 118.840 120.400 -0.352 0.000 2.026 46 K HA -0.118 4.253 4.320 0.084 0.000 0.208 46 K C -0.276 175.990 176.600 -0.557 0.000 1.048 46 K CA 1.396 57.415 56.287 -0.447 0.000 0.929 46 K CB -0.207 31.887 32.500 -0.677 0.000 0.713 46 K HN 0.194 nan 8.250 nan 0.000 0.439 47 Y N 0.169 120.344 120.300 -0.208 0.000 2.352 47 Y HA 0.302 4.901 4.550 0.083 0.000 0.339 47 Y C -0.587 175.238 175.900 -0.126 0.000 0.992 47 Y CA -1.384 56.610 58.100 -0.178 0.000 1.100 47 Y CB 1.548 39.829 38.460 -0.298 0.000 1.192 47 Y HN -0.090 nan 8.280 nan 0.000 0.458 48 D N 1.499 121.944 120.400 0.076 0.000 2.736 48 D HA 0.177 4.868 4.640 0.084 0.000 0.243 48 D C 0.345 176.668 176.300 0.039 0.000 1.304 48 D CA -0.171 53.846 54.000 0.029 0.000 0.934 48 D CB 2.065 42.866 40.800 0.001 0.000 1.382 48 D HN 0.611 nan 8.370 nan 0.000 0.571 49 T N 2.963 117.536 114.554 0.031 0.000 2.635 49 T HA -0.152 4.249 4.350 0.084 0.000 0.267 49 T C 1.823 176.530 174.700 0.012 0.000 1.040 49 T CA 1.277 63.393 62.100 0.026 0.000 1.156 49 T CB 0.091 68.974 68.868 0.025 0.000 0.863 49 T HN 0.460 nan 8.240 nan 0.000 0.430 50 M N 0.350 119.948 119.600 -0.004 0.000 2.466 50 M HA 0.179 4.710 4.480 0.084 0.000 0.265 50 M C 1.939 178.232 176.300 -0.011 0.000 1.122 50 M CA 0.986 56.275 55.300 -0.017 0.000 1.157 50 M CB -0.618 31.957 32.600 -0.042 0.000 1.352 50 M HN 0.156 nan 8.290 nan 0.000 0.464 51 Q N 0.377 120.175 119.800 -0.003 0.000 2.356 51 Q HA 0.342 4.733 4.340 0.084 0.000 0.205 51 Q C 0.771 176.781 176.000 0.017 0.000 0.901 51 Q CA 0.516 56.322 55.803 0.004 0.000 0.938 51 Q CB 0.652 29.394 28.738 0.008 0.000 1.081 51 Q HN 0.577 nan 8.270 nan 0.000 0.517 52 G N 1.650 110.463 108.800 0.023 0.000 2.756 52 G HA2 -0.236 3.775 3.960 0.084 0.000 0.678 52 G HA3 -0.236 3.775 3.960 0.084 0.000 0.678 52 G C -0.877 174.049 174.900 0.043 0.000 1.349 52 G CA -0.860 44.259 45.100 0.031 0.000 0.847 52 G HN 0.211 nan 8.290 nan 0.000 0.548 53 R N -0.747 119.777 120.500 0.040 0.000 2.537 53 R HA 0.305 4.696 4.340 0.084 0.000 0.280 53 R C 0.477 176.791 176.300 0.023 0.000 1.058 53 R CA -0.234 55.873 56.100 0.011 0.000 1.057 53 R CB 0.325 30.629 30.300 0.005 0.000 0.973 53 R HN 0.480 nan 8.270 nan 0.000 0.438 54 F N 1.700 121.561 119.950 -0.148 0.000 2.538 54 F HA -0.056 4.521 4.527 0.083 0.000 0.371 54 F C 1.550 177.304 175.800 -0.077 0.000 1.087 54 F CA 0.580 58.523 58.000 -0.097 0.000 1.250 54 F CB 1.164 40.100 39.000 -0.107 0.000 1.110 54 F HN 0.472 nan 8.300 nan 0.000 0.570 55 T N 3.670 117.764 114.554 -0.766 0.000 3.085 55 T HA 0.218 4.619 4.350 0.084 0.000 0.263 55 T C 0.904 175.233 174.700 -0.619 0.000 1.127 55 T CA 0.753 62.519 62.100 -0.557 0.000 1.103 55 T CB -0.855 67.787 68.868 -0.377 0.000 0.921 55 T HN 0.731 nan 8.240 nan 0.000 0.510 56 G N 0.219 108.347 108.800 -1.119 0.000 2.532 56 G HA2 0.524 4.534 3.960 0.084 0.000 0.291 56 G HA3 0.524 4.534 3.960 0.084 0.000 0.291 56 G C -1.009 173.868 174.900 -0.039 0.000 1.349 56 G CA -0.620 44.216 45.100 -0.441 0.000 1.038 56 G HN 0.347 nan 8.290 nan 0.000 0.518 57 E N -0.002 120.267 120.200 0.114 0.000 2.129 57 E HA 0.397 4.798 4.350 0.084 0.000 0.268 57 E C -0.957 175.763 176.600 0.201 0.000 0.900 57 E CA -0.459 56.016 56.400 0.125 0.000 0.755 57 E CB 2.059 31.804 29.700 0.074 0.000 1.117 57 E HN 0.100 nan 8.360 nan 0.000 0.410 58 V N 2.614 122.628 119.914 0.165 0.000 2.417 58 V HA 0.348 4.519 4.120 0.084 0.000 0.291 58 V C 0.079 176.228 176.094 0.091 0.000 1.024 58 V CA -0.642 61.740 62.300 0.136 0.000 0.861 58 V CB 1.653 33.493 31.823 0.027 0.000 0.985 58 V HN 0.616 nan 8.190 nan 0.000 0.436 59 E N 3.423 123.696 120.200 0.121 0.000 2.263 59 E HA 0.512 4.913 4.350 0.084 0.000 0.268 59 E C -1.458 175.216 176.600 0.123 0.000 0.884 59 E CA -0.634 55.825 56.400 0.097 0.000 0.766 59 E CB 2.453 32.203 29.700 0.083 0.000 1.196 59 E HN 0.467 nan 8.360 nan 0.000 0.416 60 V N 4.732 124.702 119.914 0.093 0.000 2.521 60 V HA 0.168 4.338 4.120 0.084 0.000 0.286 60 V C 0.599 176.735 176.094 0.070 0.000 1.034 60 V CA 0.013 62.373 62.300 0.099 0.000 1.045 60 V CB 0.463 32.323 31.823 0.061 0.000 0.974 60 V HN 0.505 nan 8.190 nan 0.000 0.480 61 V N 1.491 121.441 119.914 0.061 0.000 3.145 61 V HA 0.654 4.825 4.120 0.084 0.000 0.311 61 V C -0.306 175.787 176.094 -0.002 0.000 1.238 61 V CA -1.221 61.093 62.300 0.023 0.000 1.066 61 V CB 1.871 33.702 31.823 0.012 0.000 1.144 61 V HN 0.671 nan 8.190 nan 0.000 0.465 62 D N 0.383 120.774 120.400 -0.014 0.000 2.401 62 D HA 0.453 5.143 4.640 0.084 0.000 0.254 62 D C 1.182 177.446 176.300 -0.060 0.000 1.192 62 D CA 1.929 55.912 54.000 -0.029 0.000 0.885 62 D CB 0.444 41.231 40.800 -0.021 0.000 1.147 62 D HN 1.632 nan 8.370 nan 0.000 0.478 63 G N 2.057 110.807 108.800 -0.083 0.000 2.159 63 G HA2 -0.015 3.995 3.960 0.084 0.000 0.256 63 G HA3 -0.015 3.995 3.960 0.084 0.000 0.256 63 G C 0.727 175.492 174.900 -0.224 0.000 0.977 63 G CA 0.100 45.108 45.100 -0.153 0.000 0.652 63 G HN 1.310 nan 8.290 nan 0.000 0.531 64 G N -1.065 107.646 108.800 -0.148 0.000 2.591 64 G HA2 0.648 4.658 3.960 0.084 0.000 0.104 64 G HA3 0.648 4.658 3.960 0.084 0.000 0.104 64 G C -0.646 174.261 174.900 0.011 0.000 1.097 64 G CA 0.119 45.120 45.100 -0.165 0.000 1.076 64 G HN 1.726 nan 8.290 nan 0.000 0.485 65 F N -0.749 119.132 119.950 -0.116 0.000 2.631 65 F HA 0.894 5.471 4.527 0.083 0.000 0.308 65 F C -0.574 175.203 175.800 -0.038 0.000 1.097 65 F CA -1.435 56.517 58.000 -0.079 0.000 0.952 65 F CB 1.525 40.462 39.000 -0.105 0.000 1.307 65 F HN 0.467 nan 8.300 nan 0.000 0.450 66 R N 1.533 122.140 120.500 0.177 0.000 2.346 66 R HA 0.734 5.125 4.340 0.084 0.000 0.311 66 R C -1.602 174.841 176.300 0.238 0.000 0.983 66 R CA -1.036 55.142 56.100 0.128 0.000 0.880 66 R CB 2.176 32.528 30.300 0.086 0.000 1.100 66 R HN 0.649 nan 8.270 nan 0.000 0.453 67 V N 4.126 124.187 119.914 0.245 0.000 2.376 67 V HA 0.135 4.306 4.120 0.084 0.000 0.287 67 V C -0.033 176.204 176.094 0.239 0.000 1.015 67 V CA -0.813 61.688 62.300 0.335 0.000 0.834 67 V CB 1.147 33.282 31.823 0.521 0.000 1.001 67 V HN 0.953 nan 8.190 nan 0.000 0.428 68 N N 4.127 122.946 118.700 0.199 0.000 2.721 68 N HA -0.238 4.553 4.740 0.084 0.000 0.249 68 N C 1.154 176.714 175.510 0.082 0.000 1.072 68 N CA 0.914 54.035 53.050 0.118 0.000 0.710 68 N CB -0.821 37.726 38.487 0.100 0.000 0.993 68 N HN 1.355 nan 8.380 nan 0.000 0.547 69 G N -1.227 107.622 108.800 0.082 0.000 2.225 69 G HA2 -0.367 3.643 3.960 0.084 0.000 0.254 69 G HA3 -0.367 3.643 3.960 0.084 0.000 0.254 69 G C -0.024 174.903 174.900 0.045 0.000 0.988 69 G CA 0.607 45.740 45.100 0.054 0.000 0.625 69 G HN 0.447 nan 8.290 nan 0.000 0.527 70 K N 1.224 121.660 120.400 0.060 0.000 2.227 70 K HA 0.449 4.820 4.320 0.084 0.000 0.280 70 K C 0.083 176.696 176.600 0.022 0.000 1.041 70 K CA -0.474 55.835 56.287 0.038 0.000 0.905 70 K CB 1.705 34.230 32.500 0.042 0.000 1.068 70 K HN 0.353 nan 8.250 nan 0.000 0.470 71 E N 2.748 122.938 120.200 -0.018 0.000 2.316 71 E HA 0.105 4.505 4.350 0.084 0.000 0.275 71 E C -1.058 175.461 176.600 -0.135 0.000 1.029 71 E CA -0.425 55.931 56.400 -0.074 0.000 0.871 71 E CB 0.835 30.497 29.700 -0.064 0.000 1.022 71 E HN 0.198 nan 8.360 nan 0.000 0.418 72 V N 5.943 125.674 119.914 -0.306 0.000 2.409 72 V HA 0.223 4.393 4.120 0.084 0.000 0.291 72 V C -0.081 175.707 176.094 -0.511 0.000 1.020 72 V CA -0.987 61.052 62.300 -0.436 0.000 0.848 72 V CB 1.594 32.976 31.823 -0.734 0.000 0.990 72 V HN 0.592 nan 8.190 nan 0.000 0.430 73 K N 3.180 123.399 120.400 -0.302 0.000 2.298 73 K HA 0.417 4.787 4.320 0.084 0.000 0.280 73 K C 0.288 176.611 176.600 -0.462 0.000 1.032 73 K CA 0.100 56.182 56.287 -0.342 0.000 0.958 73 K CB 1.525 33.947 32.500 -0.129 0.000 0.978 73 K HN 0.867 nan 8.250 nan 0.000 0.472 74 S N 2.459 117.769 115.700 -0.651 0.000 2.513 74 S HA 0.785 5.305 4.470 0.084 0.000 0.299 74 S C -0.679 173.456 174.600 -0.775 0.000 1.087 74 S CA -0.802 57.104 58.200 -0.489 0.000 1.012 74 S CB 0.762 63.838 63.200 -0.206 0.000 1.044 74 S HN 0.351 nan 8.310 nan 0.000 0.485 75 F N 0.606 120.566 119.950 0.017 0.000 2.603 75 F HA 0.639 5.216 4.527 0.083 0.000 0.317 75 F C 0.503 176.313 175.800 0.016 0.000 1.066 75 F CA -0.900 57.102 58.000 0.004 0.000 0.941 75 F CB 2.541 41.526 39.000 -0.025 0.000 1.291 75 F HN 0.726 nan 8.300 nan 0.000 0.472 76 S N 0.007 115.822 115.700 0.191 0.000 2.139 76 S HA 0.433 4.953 4.470 0.084 0.000 0.183 76 S C -0.929 173.721 174.600 0.083 0.000 1.473 76 S CA -0.562 57.706 58.200 0.114 0.000 1.263 76 S CB 0.225 63.466 63.200 0.069 0.000 1.170 76 S HN 0.538 nan 8.310 nan 0.000 0.430 77 E N 2.901 123.149 120.200 0.080 0.000 2.145 77 E HA 0.454 4.854 4.350 0.084 0.000 0.262 77 E C -1.919 174.693 176.600 0.020 0.000 0.883 77 E CA -2.379 54.030 56.400 0.015 0.000 0.748 77 E CB 1.482 31.146 29.700 -0.060 0.000 1.140 77 E HN 0.202 nan 8.360 nan 0.000 0.417 78 P HA -0.036 nan 4.420 nan 0.000 0.223 78 P C -0.222 177.121 177.300 0.071 0.000 1.151 78 P CA 0.519 63.637 63.100 0.029 0.000 0.787 78 P CB 0.328 32.015 31.700 -0.021 0.000 0.788 79 D N -0.113 120.301 120.400 0.022 0.000 2.396 79 D HA 0.356 5.046 4.640 0.084 0.000 0.225 79 D C 1.240 177.506 176.300 -0.057 0.000 1.121 79 D CA -0.506 53.511 54.000 0.029 0.000 0.853 79 D CB 0.993 41.783 40.800 -0.016 0.000 1.043 79 D HN -0.118 nan 8.370 nan 0.000 0.500 80 A N 3.022 125.803 122.820 -0.065 0.000 1.978 80 A HA -0.182 4.188 4.320 0.084 0.000 0.220 80 A C 2.073 179.430 177.584 -0.378 0.000 1.170 80 A CA 1.892 53.707 52.037 -0.370 0.000 0.636 80 A CB -0.601 17.822 19.000 -0.962 0.000 0.810 80 A HN 0.619 nan 8.150 nan 0.000 0.448 81 S N -0.550 115.013 115.700 -0.228 0.000 2.507 81 S HA -0.067 4.453 4.470 0.084 0.000 0.235 81 S C 1.474 175.940 174.600 -0.224 0.000 0.988 81 S CA 1.290 59.377 58.200 -0.188 0.000 0.944 81 S CB -0.251 62.893 63.200 -0.093 0.000 0.762 81 S HN 0.629 nan 8.310 nan 0.000 0.526 82 K N 0.277 120.522 120.400 -0.257 0.000 2.393 82 K HA 0.314 4.684 4.320 0.084 0.000 0.193 82 K C -0.080 176.267 176.600 -0.422 0.000 1.026 82 K CA -0.115 56.014 56.287 -0.263 0.000 1.064 82 K CB -0.038 32.349 32.500 -0.189 0.000 0.833 82 K HN 0.395 nan 8.250 nan 0.000 0.521 83 L N 2.917 123.741 121.223 -0.665 0.000 2.397 83 L HA 0.115 4.505 4.340 0.084 0.000 0.271 83 L C -1.810 174.450 176.870 -1.015 0.000 1.148 83 L CA -1.678 52.482 54.840 -1.133 0.000 0.825 83 L CB 0.391 41.336 42.059 -1.857 0.000 1.117 83 L HN -0.109 nan 8.230 nan 0.000 0.456 84 P HA -0.008 nan 4.420 nan 0.000 0.220 84 P C 0.428 177.709 177.300 -0.032 0.000 1.778 84 P CA 0.075 62.947 63.100 -0.379 0.000 0.912 84 P CB -0.284 31.248 31.700 -0.279 0.000 1.861 85 W N 0.723 121.949 121.300 -0.124 0.000 2.402 85 W HA -0.081 4.628 4.660 0.083 0.000 0.286 85 W C 1.973 178.469 176.519 -0.038 0.000 1.221 85 W CA -0.102 57.203 57.345 -0.065 0.000 1.257 85 W CB -0.316 29.124 29.460 -0.034 0.000 1.120 85 W HN 0.136 nan 8.180 nan 0.000 0.551 86 K N 0.383 120.893 120.400 0.183 0.000 2.002 86 K HA -0.168 4.202 4.320 0.084 0.000 0.209 86 K C 1.419 178.069 176.600 0.083 0.000 1.048 86 K CA 1.617 57.965 56.287 0.102 0.000 0.930 86 K CB -0.517 32.014 32.500 0.053 0.000 0.714 86 K HN -0.014 nan 8.250 nan 0.000 0.438 87 D N 1.005 121.448 120.400 0.071 0.000 2.182 87 D HA -0.128 4.562 4.640 0.084 0.000 0.201 87 D C 1.680 178.032 176.300 0.086 0.000 0.986 87 D CA 1.091 55.130 54.000 0.064 0.000 0.847 87 D CB 0.011 40.842 40.800 0.052 0.000 0.942 87 D HN 0.178 nan 8.370 nan 0.000 0.467 88 L N -0.343 120.958 121.223 0.129 0.000 2.592 88 L HA 0.102 4.493 4.340 0.084 0.000 0.227 88 L C -0.228 176.687 176.870 0.074 0.000 1.127 88 L CA -0.080 54.837 54.840 0.129 0.000 0.884 88 L CB -0.437 41.752 42.059 0.217 0.000 1.065 88 L HN -0.066 nan 8.230 nan 0.000 0.457 89 N N 0.664 119.403 118.700 0.066 0.000 2.725 89 N HA -0.169 4.621 4.740 0.084 0.000 0.251 89 N C -0.381 175.124 175.510 -0.009 0.000 1.031 89 N CA 0.104 53.171 53.050 0.029 0.000 0.720 89 N CB -0.793 37.704 38.487 0.015 0.000 0.930 89 N HN 0.116 nan 8.380 nan 0.000 0.543 90 I N 0.567 121.123 120.570 -0.022 0.000 2.517 90 I HA -0.019 4.201 4.170 0.084 0.000 0.285 90 I C 1.396 177.440 176.117 -0.121 0.000 1.106 90 I CA 0.398 61.613 61.300 -0.142 0.000 1.402 90 I CB 0.635 38.425 38.000 -0.351 0.000 1.399 90 I HN 0.249 nan 8.210 nan 0.000 0.535 91 D N 5.238 125.563 120.400 -0.126 0.000 2.149 91 D HA 0.043 4.734 4.640 0.084 0.000 0.206 91 D C 0.315 176.547 176.300 -0.114 0.000 0.967 91 D CA 1.350 55.293 54.000 -0.095 0.000 0.848 91 D CB 0.656 41.409 40.800 -0.078 0.000 0.998 91 D HN 0.262 nan 8.370 nan 0.000 0.474 92 V N 1.382 121.200 119.914 -0.159 0.000 2.686 92 V HA 0.250 4.420 4.120 0.084 0.000 0.306 92 V C -0.192 175.746 176.094 -0.261 0.000 1.065 92 V CA -0.883 61.319 62.300 -0.164 0.000 0.894 92 V CB 2.800 34.558 31.823 -0.108 0.000 1.004 92 V HN -0.241 nan 8.190 nan 0.000 0.424 93 V N 5.533 125.264 119.914 -0.305 0.000 2.432 93 V HA 0.361 4.531 4.120 0.084 0.000 0.275 93 V C 0.099 176.040 176.094 -0.254 0.000 1.043 93 V CA -0.388 61.665 62.300 -0.412 0.000 0.925 93 V CB 1.485 32.916 31.823 -0.653 0.000 0.985 93 V HN 0.642 nan 8.190 nan 0.000 0.466 94 L N 4.510 125.626 121.223 -0.178 0.000 2.295 94 L HA 0.338 4.729 4.340 0.084 0.000 0.288 94 L C 0.368 177.212 176.870 -0.042 0.000 1.079 94 L CA -0.234 54.566 54.840 -0.067 0.000 0.830 94 L CB 0.787 42.843 42.059 -0.004 0.000 1.200 94 L HN 0.637 nan 8.230 nan 0.000 0.438 95 E N 3.017 123.206 120.200 -0.018 0.000 2.001 95 E HA 0.165 4.565 4.350 0.084 0.000 0.279 95 E C -0.449 176.244 176.600 0.154 0.000 1.045 95 E CA -0.316 56.113 56.400 0.049 0.000 0.833 95 E CB 0.473 30.213 29.700 0.067 0.000 1.077 95 E HN 0.541 nan 8.360 nan 0.000 0.397 96 C N 3.199 122.611 119.300 0.185 0.000 2.976 96 C HA 0.149 4.659 4.460 0.084 0.000 0.274 96 C C 1.737 176.868 174.990 0.235 0.000 1.487 96 C CA 0.295 59.433 59.018 0.200 0.000 1.789 96 C CB -1.149 26.702 27.740 0.186 0.000 2.771 96 C HN 0.830 nan 8.230 nan 0.000 0.551 97 T N -2.346 112.393 114.554 0.308 0.000 2.978 97 T HA 0.244 4.645 4.350 0.084 0.000 0.262 97 T C 1.814 176.740 174.700 0.377 0.000 1.063 97 T CA 1.620 63.958 62.100 0.396 0.000 1.140 97 T CB -0.171 69.022 68.868 0.542 0.000 0.886 97 T HN 1.027 nan 8.240 nan 0.000 0.470 98 G N 0.446 109.395 108.800 0.247 0.000 2.176 98 G HA2 -0.212 3.798 3.960 0.084 0.000 0.253 98 G HA3 -0.212 3.798 3.960 0.084 0.000 0.253 98 G C 0.379 175.163 174.900 -0.194 0.000 0.979 98 G CA 0.206 45.310 45.100 0.006 0.000 0.641 98 G HN 0.554 nan 8.290 nan 0.000 0.530 99 F N -0.887 119.145 119.950 0.137 0.000 2.706 99 F HA 0.465 5.049 4.527 0.094 0.000 0.313 99 F C 1.017 176.706 175.800 -0.185 0.000 1.096 99 F CA -0.273 57.715 58.000 -0.021 0.000 1.219 99 F CB 0.643 39.604 39.000 -0.066 0.000 1.051 99 F HN 0.193 nan 8.300 nan 0.000 0.568 100 Y N -0.406 120.026 120.300 0.221 0.000 2.672 100 Y HA 0.139 4.738 4.550 0.081 0.000 0.272 100 Y C 1.093 177.074 175.900 0.136 0.000 1.055 100 Y CA -0.692 57.517 58.100 0.181 0.000 1.151 100 Y CB -0.033 38.566 38.460 0.231 0.000 1.190 100 Y HN -0.100 nan 8.280 nan 0.000 0.574 101 T N -2.577 112.082 114.554 0.174 0.000 3.820 101 T HA 0.248 4.648 4.350 0.084 0.000 0.224 101 T C -0.449 174.310 174.700 0.098 0.000 0.869 101 T CA -0.108 62.065 62.100 0.122 0.000 0.932 101 T CB -0.435 68.468 68.868 0.058 0.000 1.259 101 T HN 0.311 nan 8.240 nan 0.000 0.676 102 D N -0.540 119.937 120.400 0.128 0.000 2.886 102 D HA 0.235 4.926 4.640 0.084 0.000 0.216 102 D C 0.714 177.088 176.300 0.122 0.000 1.256 102 D CA -0.817 53.243 54.000 0.100 0.000 0.844 102 D CB 1.683 42.528 40.800 0.075 0.000 1.669 102 D HN -0.030 nan 8.370 nan 0.000 0.513 103 K N 1.703 122.162 120.400 0.097 0.000 2.032 103 K HA -0.169 4.201 4.320 0.084 0.000 0.209 103 K C 0.600 177.263 176.600 0.104 0.000 1.048 103 K CA 1.633 57.979 56.287 0.098 0.000 0.927 103 K CB 0.046 32.591 32.500 0.075 0.000 0.712 103 K HN 0.480 nan 8.250 nan 0.000 0.441 104 D N 0.501 120.953 120.400 0.088 0.000 2.117 104 D HA -0.125 4.566 4.640 0.084 0.000 0.197 104 D C 1.834 178.199 176.300 0.108 0.000 0.987 104 D CA 1.175 55.224 54.000 0.082 0.000 0.829 104 D CB 0.022 40.858 40.800 0.059 0.000 0.961 104 D HN 0.239 nan 8.370 nan 0.000 0.460 105 K N 0.435 120.913 120.400 0.129 0.000 2.057 105 K HA 0.014 4.384 4.320 0.084 0.000 0.206 105 K C 2.034 178.837 176.600 0.339 0.000 1.050 105 K CA 1.004 57.404 56.287 0.190 0.000 0.935 105 K CB -0.034 32.541 32.500 0.125 0.000 0.715 105 K HN 0.002 nan 8.250 nan 0.000 0.439 106 A N 0.967 123.973 122.820 0.310 0.000 2.121 106 A HA -0.177 4.193 4.320 0.084 0.000 0.218 106 A C 1.952 179.673 177.584 0.228 0.000 1.154 106 A CA 1.112 53.340 52.037 0.319 0.000 0.679 106 A CB -0.304 18.863 19.000 0.279 0.000 0.795 106 A HN 0.229 nan 8.150 nan 0.000 0.458 107 Q N 0.128 120.027 119.800 0.165 0.000 2.291 107 Q HA -0.052 4.338 4.340 0.084 0.000 0.206 107 Q C 1.867 177.924 176.000 0.095 0.000 0.976 107 Q CA 1.555 57.431 55.803 0.122 0.000 0.875 107 Q CB -0.628 28.165 28.738 0.092 0.000 0.927 107 Q HN 0.595 nan 8.270 nan 0.000 0.450 108 A N -0.122 122.735 122.820 0.062 0.000 1.948 108 A HA -0.255 4.115 4.320 0.084 0.000 0.220 108 A C 1.760 179.303 177.584 -0.068 0.000 1.177 108 A CA 1.775 53.794 52.037 -0.030 0.000 0.636 108 A CB -0.926 18.039 19.000 -0.058 0.000 0.815 108 A HN 0.578 nan 8.150 nan 0.000 0.449 109 H N -0.397 118.720 119.070 0.078 0.000 2.387 109 H HA -0.080 4.526 4.556 0.083 0.000 0.299 109 H C 2.137 177.587 175.328 0.204 0.000 1.090 109 H CA 1.609 57.776 56.048 0.199 0.000 1.332 109 H CB -0.222 29.649 29.762 0.182 0.000 1.386 109 H HN 0.396 nan 8.280 nan 0.000 0.516 110 I N 1.129 121.837 120.570 0.229 0.000 2.252 110 I HA -0.182 4.039 4.170 0.084 0.000 0.245 110 I C 2.094 178.277 176.117 0.110 0.000 1.102 110 I CA 0.985 62.374 61.300 0.148 0.000 1.385 110 I CB -1.004 37.059 38.000 0.105 0.000 1.064 110 I HN 0.245 nan 8.210 nan 0.000 0.414 111 E N 1.270 121.518 120.200 0.079 0.000 2.118 111 E HA -0.162 4.238 4.350 0.084 0.000 0.195 111 E C 2.218 178.835 176.600 0.028 0.000 0.992 111 E CA 1.406 57.829 56.400 0.040 0.000 0.804 111 E CB -0.166 29.543 29.700 0.014 0.000 0.741 111 E HN 0.498 nan 8.360 nan 0.000 0.458 112 A N -0.114 122.728 122.820 0.038 0.000 2.168 112 A HA 0.173 4.544 4.320 0.084 0.000 0.215 112 A C 1.818 179.460 177.584 0.097 0.000 1.152 112 A CA 1.149 53.176 52.037 -0.016 0.000 0.716 112 A CB -0.082 18.812 19.000 -0.178 0.000 0.794 112 A HN 0.383 nan 8.150 nan 0.000 0.465 113 G N -2.745 106.158 108.800 0.171 0.000 2.260 113 G HA2 0.220 4.230 3.960 0.084 0.000 0.179 113 G HA3 0.220 4.230 3.960 0.084 0.000 0.179 113 G C 0.367 175.373 174.900 0.177 0.000 1.002 113 G CA 0.025 45.222 45.100 0.162 0.000 0.677 113 G HN 1.389 nan 8.290 nan 0.000 0.486 114 A N 0.444 123.404 122.820 0.234 0.000 2.407 114 A HA 0.684 5.054 4.320 0.084 0.000 0.248 114 A C 1.274 178.887 177.584 0.048 0.000 1.082 114 A CA 0.970 53.051 52.037 0.074 0.000 0.785 114 A CB 0.419 19.404 19.000 -0.026 0.000 1.020 114 A HN 0.316 nan 8.150 nan 0.000 0.489 115 K N 0.540 120.939 120.400 -0.001 0.000 2.116 115 K HA 0.009 4.379 4.320 0.084 0.000 0.203 115 K C 0.134 176.738 176.600 0.006 0.000 1.052 115 K CA 1.129 57.419 56.287 0.004 0.000 0.952 115 K CB 0.012 32.505 32.500 -0.011 0.000 0.729 115 K HN 0.649 nan 8.250 nan 0.000 0.446 116 K N 0.388 120.778 120.400 -0.017 0.000 2.512 116 K HA 0.423 4.793 4.320 0.084 0.000 0.263 116 K C -1.478 175.104 176.600 -0.031 0.000 0.966 116 K CA -0.717 55.564 56.287 -0.009 0.000 0.851 116 K CB 3.105 35.597 32.500 -0.013 0.000 1.395 116 K HN -0.271 nan 8.250 nan 0.000 0.440 117 V N 2.387 122.299 119.914 -0.002 0.000 2.531 117 V HA 0.376 4.547 4.120 0.084 0.000 0.301 117 V C -1.283 174.815 176.094 0.007 0.000 1.034 117 V CA -0.910 61.377 62.300 -0.023 0.000 0.865 117 V CB 1.609 33.456 31.823 0.039 0.000 0.995 117 V HN 0.524 nan 8.190 nan 0.000 0.424 118 L N 6.624 127.839 121.223 -0.013 0.000 2.298 118 L HA 0.642 5.032 4.340 0.084 0.000 0.284 118 L C -0.465 176.436 176.870 0.052 0.000 1.013 118 L CA 0.072 54.929 54.840 0.028 0.000 0.824 118 L CB 1.063 43.132 42.059 0.017 0.000 1.221 118 L HN 0.550 nan 8.230 nan 0.000 0.418 119 I N 3.887 124.513 120.570 0.094 0.000 2.371 119 I HA 0.189 4.409 4.170 0.084 0.000 0.290 119 I C 1.022 177.242 176.117 0.172 0.000 1.028 119 I CA -0.164 61.215 61.300 0.131 0.000 1.345 119 I CB 1.461 39.547 38.000 0.144 0.000 1.407 119 I HN 0.794 nan 8.210 nan 0.000 0.501 120 S N 5.001 120.821 115.700 0.200 0.000 2.967 120 S HA 0.546 5.067 4.470 0.084 0.000 0.254 120 S C 0.178 174.934 174.600 0.261 0.000 1.089 120 S CA -0.178 58.213 58.200 0.319 0.000 1.183 120 S CB -0.434 62.949 63.200 0.306 0.000 0.848 120 S HN 0.771 nan 8.310 nan 0.000 0.477 121 A N 0.622 123.560 122.820 0.197 0.000 2.586 121 A HA 0.741 5.112 4.320 0.084 0.000 0.291 121 A C -3.312 174.330 177.584 0.096 0.000 1.062 121 A CA -1.622 50.463 52.037 0.081 0.000 0.666 121 A CB 0.122 19.145 19.000 0.037 0.000 1.281 121 A HN 0.277 nan 8.150 nan 0.000 0.421 122 P HA 0.418 nan 4.420 nan 0.000 0.267 122 P C -0.444 176.889 177.300 0.055 0.000 1.200 122 P CA 0.556 63.688 63.100 0.055 0.000 0.772 122 P CB 0.828 32.544 31.700 0.027 0.000 0.855 123 A N 1.312 124.168 122.820 0.060 0.000 2.515 123 A HA 0.685 5.056 4.320 0.084 0.000 0.298 123 A C -0.179 177.437 177.584 0.052 0.000 1.059 123 A CA -0.433 51.642 52.037 0.063 0.000 0.698 123 A CB 0.890 19.942 19.000 0.087 0.000 1.289 123 A HN 0.519 nan 8.150 nan 0.000 0.404 124 T N -0.577 114.006 114.554 0.048 0.000 2.874 124 T HA 0.775 5.175 4.350 0.084 0.000 0.281 124 T C 0.701 175.430 174.700 0.047 0.000 0.994 124 T CA 0.270 62.394 62.100 0.041 0.000 1.015 124 T CB 1.174 70.061 68.868 0.032 0.000 1.028 124 T HN 2.671 nan 8.240 nan 0.000 0.523 125 G N 0.496 109.320 108.800 0.040 0.000 2.592 125 G HA2 -0.008 4.002 3.960 0.084 0.000 0.684 125 G HA3 -0.008 4.002 3.960 0.084 0.000 0.684 125 G C -0.893 174.030 174.900 0.039 0.000 1.291 125 G CA -0.397 44.728 45.100 0.042 0.000 0.891 125 G HN 0.958 nan 8.290 nan 0.000 0.544 126 D N 0.615 121.037 120.400 0.038 0.000 2.551 126 D HA 0.480 5.170 4.640 0.084 0.000 0.223 126 D C 0.416 176.741 176.300 0.040 0.000 1.144 126 D CA 0.086 54.106 54.000 0.035 0.000 1.025 126 D CB -0.584 40.234 40.800 0.030 0.000 1.085 126 D HN 0.818 nan 8.370 nan 0.000 0.506 127 L N -0.489 120.760 121.223 0.044 0.000 2.341 127 L HA 0.660 5.050 4.340 0.084 0.000 0.254 127 L C -0.254 176.645 176.870 0.048 0.000 1.040 127 L CA -1.146 53.724 54.840 0.050 0.000 0.837 127 L CB 0.935 43.031 42.059 0.061 0.000 1.425 127 L HN -0.261 nan 8.230 nan 0.000 0.414 128 K N -0.165 120.266 120.400 0.052 0.000 2.143 128 K HA 0.672 5.043 4.320 0.084 0.000 0.272 128 K C -0.801 175.835 176.600 0.060 0.000 1.001 128 K CA -0.520 55.797 56.287 0.050 0.000 0.915 128 K CB 1.333 33.864 32.500 0.051 0.000 1.047 128 K HN 0.710 nan 8.250 nan 0.000 0.458 129 T N 3.420 118.007 114.554 0.055 0.000 2.772 129 T HA 0.393 4.793 4.350 0.084 0.000 0.288 129 T C -0.412 174.326 174.700 0.063 0.000 0.994 129 T CA -0.636 61.503 62.100 0.065 0.000 0.951 129 T CB 0.402 69.304 68.868 0.056 0.000 0.933 129 T HN 0.242 nan 8.240 nan 0.000 0.447 130 I N 3.922 124.542 120.570 0.083 0.000 2.389 130 I HA 0.392 4.612 4.170 0.084 0.000 0.288 130 I C -0.232 175.942 176.117 0.096 0.000 0.999 130 I CA -1.029 60.322 61.300 0.085 0.000 1.129 130 I CB 1.685 39.754 38.000 0.113 0.000 1.288 130 I HN 0.309 nan 8.210 nan 0.000 0.444 131 V N 7.082 127.041 119.914 0.075 0.000 2.347 131 V HA 0.273 4.443 4.120 0.084 0.000 0.280 131 V C -0.004 176.151 176.094 0.102 0.000 1.021 131 V CA -0.761 61.590 62.300 0.085 0.000 0.847 131 V CB 1.368 33.218 31.823 0.046 0.000 0.990 131 V HN 0.485 nan 8.190 nan 0.000 0.444 132 F N 6.079 126.025 119.950 -0.006 0.000 2.572 132 F HA 0.153 4.727 4.527 0.078 0.000 0.370 132 F C 1.427 177.244 175.800 0.028 0.000 1.103 132 F CA 0.843 58.817 58.000 -0.043 0.000 1.286 132 F CB 0.187 39.090 39.000 -0.162 0.000 1.105 132 F HN 0.736 nan 8.300 nan 0.000 0.583 133 N N 2.276 120.763 118.700 -0.354 0.000 2.909 133 N HA -0.213 4.577 4.740 0.084 0.000 0.242 133 N C 0.636 176.110 175.510 -0.060 0.000 0.975 133 N CA 1.520 54.499 53.050 -0.118 0.000 0.921 133 N CB -1.154 37.359 38.487 0.043 0.000 1.112 133 N HN 0.730 nan 8.380 nan 0.000 0.581 134 T N -0.877 113.636 114.554 -0.068 0.000 3.098 134 T HA 0.097 4.498 4.350 0.084 0.000 0.246 134 T C 1.111 175.728 174.700 -0.138 0.000 0.983 134 T CA 0.877 62.918 62.100 -0.097 0.000 1.094 134 T CB 0.235 69.057 68.868 -0.077 0.000 1.035 134 T HN 0.440 nan 8.240 nan 0.000 0.456 135 N N 1.193 119.813 118.700 -0.134 0.000 2.301 135 N HA -0.020 4.770 4.740 0.084 0.000 0.247 135 N C 0.925 176.321 175.510 -0.190 0.000 1.347 135 N CA -0.177 52.775 53.050 -0.162 0.000 0.844 135 N CB -0.706 37.731 38.487 -0.083 0.000 1.332 135 N HN 0.546 nan 8.380 nan 0.000 0.494 136 H N 0.060 118.957 119.070 -0.290 0.000 2.491 136 H HA 0.042 4.647 4.556 0.082 0.000 0.290 136 H C 0.472 175.642 175.328 -0.264 0.000 1.050 136 H CA 0.773 56.627 56.048 -0.322 0.000 1.309 136 H CB 0.024 29.399 29.762 -0.644 0.000 1.392 136 H HN 0.298 nan 8.280 nan 0.000 0.554 137 Q N 0.680 120.052 119.800 -0.712 0.000 2.515 137 Q HA -0.026 4.364 4.340 0.084 0.000 0.212 137 Q C 1.201 177.137 176.000 -0.107 0.000 0.970 137 Q CA 0.380 55.968 55.803 -0.359 0.000 0.941 137 Q CB 0.198 28.683 28.738 -0.420 0.000 0.998 137 Q HN 0.715 nan 8.270 nan 0.000 0.518 138 E N 0.285 120.432 120.200 -0.088 0.000 2.435 138 E HA 0.002 4.402 4.350 0.084 0.000 0.195 138 E C -0.114 176.508 176.600 0.038 0.000 1.029 138 E CA 0.052 56.439 56.400 -0.022 0.000 0.865 138 E CB 0.241 29.924 29.700 -0.029 0.000 0.833 138 E HN 0.296 nan 8.360 nan 0.000 0.510 139 L N 2.307 123.589 121.223 0.098 0.000 2.360 139 L HA 0.031 4.421 4.340 0.084 0.000 0.276 139 L C 0.675 177.621 176.870 0.126 0.000 1.121 139 L CA -0.356 54.569 54.840 0.141 0.000 0.845 139 L CB 0.592 42.793 42.059 0.238 0.000 1.143 139 L HN 0.069 nan 8.230 nan 0.000 0.452 140 D N 0.365 120.807 120.400 0.069 0.000 2.407 140 D HA 0.145 4.835 4.640 0.084 0.000 0.208 140 D C 1.242 177.552 176.300 0.016 0.000 1.083 140 D CA 0.541 54.566 54.000 0.040 0.000 0.844 140 D CB 0.835 41.651 40.800 0.027 0.000 0.967 140 D HN 0.656 nan 8.370 nan 0.000 0.506 141 G N 0.215 109.026 108.800 0.017 0.000 2.218 141 G HA2 -0.318 3.693 3.960 0.084 0.000 0.216 141 G HA3 -0.318 3.693 3.960 0.084 0.000 0.216 141 G C 1.179 176.082 174.900 0.005 0.000 0.994 141 G CA 0.556 45.654 45.100 -0.005 0.000 0.637 141 G HN 0.664 nan 8.290 nan 0.000 0.505 142 S N -0.019 115.689 115.700 0.014 0.000 2.528 142 S HA 0.329 4.849 4.470 0.084 0.000 0.219 142 S C 0.627 175.241 174.600 0.023 0.000 0.985 142 S CA 0.915 59.124 58.200 0.016 0.000 0.914 142 S CB 0.295 63.505 63.200 0.016 0.000 0.776 142 S HN 0.511 nan 8.310 nan 0.000 0.526 143 E N 2.047 122.265 120.200 0.030 0.000 2.373 143 E HA 0.308 4.709 4.350 0.084 0.000 0.267 143 E C 1.149 177.770 176.600 0.035 0.000 1.032 143 E CA 0.553 56.976 56.400 0.038 0.000 0.889 143 E CB 0.964 30.694 29.700 0.050 0.000 0.984 143 E HN 0.477 nan 8.360 nan 0.000 0.425 144 T N -2.017 112.561 114.554 0.040 0.000 2.964 144 T HA 0.209 4.609 4.350 0.084 0.000 0.249 144 T C 0.382 175.112 174.700 0.051 0.000 1.000 144 T CA -0.236 61.888 62.100 0.041 0.000 0.992 144 T CB 0.369 69.263 68.868 0.043 0.000 1.087 144 T HN 0.149 nan 8.240 nan 0.000 0.489 145 V N 2.261 122.210 119.914 0.060 0.000 2.483 145 V HA 0.724 4.895 4.120 0.084 0.000 0.297 145 V C -0.879 175.257 176.094 0.071 0.000 1.027 145 V CA -0.828 61.515 62.300 0.072 0.000 0.855 145 V CB 1.839 33.715 31.823 0.088 0.000 0.995 145 V HN 0.279 nan 8.190 nan 0.000 0.424 146 V N 2.774 122.732 119.914 0.073 0.000 2.876 146 V HA 0.604 4.774 4.120 0.084 0.000 0.312 146 V C -0.064 176.083 176.094 0.089 0.000 1.085 146 V CA -0.574 61.773 62.300 0.079 0.000 0.945 146 V CB 2.399 34.270 31.823 0.080 0.000 1.017 146 V HN 0.836 nan 8.190 nan 0.000 0.428 147 S N 1.799 117.555 115.700 0.094 0.000 2.508 147 S HA 0.538 5.059 4.470 0.084 0.000 0.284 147 S C 1.006 175.680 174.600 0.123 0.000 1.192 147 S CA 0.186 58.453 58.200 0.111 0.000 1.070 147 S CB 1.347 64.608 63.200 0.102 0.000 1.004 147 S HN 1.137 nan 8.310 nan 0.000 0.493 148 G N 2.673 111.568 108.800 0.158 0.000 3.181 148 G HA2 0.494 4.504 3.960 0.084 0.000 0.219 148 G HA3 0.494 4.504 3.960 0.084 0.000 0.219 148 G C 0.780 175.836 174.900 0.260 0.000 1.182 148 G CA 0.383 45.578 45.100 0.159 0.000 0.791 148 G HN 1.575 nan 8.290 nan 0.000 0.537 149 A N -0.425 122.531 122.820 0.226 0.000 6.226 149 A HA 0.067 4.437 4.320 0.084 0.000 0.254 149 A C 0.895 178.634 177.584 0.258 0.000 2.160 149 A CA 0.802 52.963 52.037 0.208 0.000 0.705 149 A CB -1.624 17.477 19.000 0.168 0.000 1.036 149 A HN 1.944 nan 8.150 nan 0.000 0.366 150 S N -1.537 114.252 115.700 0.148 0.000 2.718 150 S HA 0.537 5.058 4.470 0.084 0.000 0.300 150 S C 1.488 176.097 174.600 0.016 0.000 1.117 150 S CA 0.211 58.391 58.200 -0.034 0.000 1.002 150 S CB 0.913 64.094 63.200 -0.030 0.000 1.092 150 S HN 2.415 nan 8.310 nan 0.000 0.542 151 C N 0.114 119.320 119.300 -0.156 0.000 2.413 151 C HA -0.049 4.462 4.460 0.084 0.000 0.276 151 C C 2.540 177.544 174.990 0.024 0.000 1.236 151 C CA 1.428 60.536 59.018 0.150 0.000 1.735 151 C CB -2.330 25.598 27.740 0.313 0.000 2.031 151 C HN 0.902 nan 8.230 nan 0.000 0.474 152 T N 1.276 115.842 114.554 0.020 0.000 2.746 152 T HA -0.120 4.280 4.350 0.084 0.000 0.267 152 T C 1.841 176.425 174.700 -0.193 0.000 1.039 152 T CA 2.332 64.322 62.100 -0.183 0.000 1.142 152 T CB -0.772 68.130 68.868 0.056 0.000 0.866 152 T HN 0.719 nan 8.240 nan 0.000 0.444 153 T N 2.524 117.041 114.554 -0.060 0.000 2.746 153 T HA -0.101 4.299 4.350 0.084 0.000 0.267 153 T C 1.982 176.660 174.700 -0.037 0.000 1.039 153 T CA 0.877 62.957 62.100 -0.033 0.000 1.142 153 T CB -0.360 68.519 68.868 0.019 0.000 0.866 153 T HN 0.391 nan 8.240 nan 0.000 0.444 154 N N 1.179 119.885 118.700 0.010 0.000 2.223 154 N HA -0.100 4.690 4.740 0.084 0.000 0.185 154 N C 2.237 177.720 175.510 -0.045 0.000 1.016 154 N CA 1.561 54.633 53.050 0.036 0.000 0.863 154 N CB -0.168 38.415 38.487 0.161 0.000 0.983 154 N HN 0.535 nan 8.380 nan 0.000 0.429 155 S N 0.505 116.073 115.700 -0.222 0.000 2.414 155 S HA -0.049 4.471 4.470 0.084 0.000 0.227 155 S C 1.946 176.461 174.600 -0.142 0.000 1.022 155 S CA 0.342 58.384 58.200 -0.263 0.000 0.958 155 S CB -0.206 62.487 63.200 -0.845 0.000 0.797 155 S HN 0.207 nan 8.310 nan 0.000 0.493 156 L N 1.625 122.757 121.223 -0.153 0.000 2.168 156 L HA 0.469 4.860 4.340 0.084 0.000 0.203 156 L C 2.621 179.427 176.870 -0.106 0.000 1.078 156 L CA 1.374 56.156 54.840 -0.097 0.000 0.780 156 L CB -1.134 40.878 42.059 -0.079 0.000 0.939 156 L HN 0.296 nan 8.230 nan 0.000 0.451 157 A N 1.117 123.871 122.820 -0.110 0.000 1.883 157 A HA -0.099 4.272 4.320 0.084 0.000 0.217 157 A C -0.038 177.425 177.584 -0.202 0.000 1.186 157 A CA 2.024 53.990 52.037 -0.117 0.000 0.624 157 A CB -2.219 16.734 19.000 -0.079 0.000 0.822 157 A HN 0.506 nan 8.150 nan 0.000 0.444 158 P HA -0.074 nan 4.420 nan 0.000 0.218 158 P C 1.581 178.476 177.300 -0.674 0.000 1.149 158 P CA 1.400 64.133 63.100 -0.612 0.000 0.817 158 P CB -0.233 30.819 31.700 -1.080 0.000 0.785 159 V N 1.056 120.671 119.914 -0.498 0.000 2.307 159 V HA -0.183 3.987 4.120 0.084 0.000 0.245 159 V C 2.862 178.912 176.094 -0.074 0.000 1.045 159 V CA 2.213 64.412 62.300 -0.170 0.000 1.024 159 V CB -1.802 30.065 31.823 0.074 0.000 0.651 159 V HN 0.089 nan 8.190 nan 0.000 0.449 160 A N -0.152 122.622 122.820 -0.075 0.000 1.933 160 A HA -0.269 4.102 4.320 0.084 0.000 0.218 160 A C 2.347 179.908 177.584 -0.039 0.000 1.175 160 A CA 2.226 54.241 52.037 -0.036 0.000 0.628 160 A CB -0.494 18.483 19.000 -0.038 0.000 0.814 160 A HN 0.537 nan 8.150 nan 0.000 0.444 161 K N -0.297 120.053 120.400 -0.083 0.000 2.057 161 K HA -0.088 4.283 4.320 0.084 0.000 0.207 161 K C 1.812 178.383 176.600 -0.048 0.000 1.049 161 K CA 1.596 57.839 56.287 -0.074 0.000 0.931 161 K CB -0.252 32.184 32.500 -0.108 0.000 0.714 161 K HN 0.232 nan 8.250 nan 0.000 0.440 162 V N 1.837 121.721 119.914 -0.050 0.000 2.295 162 V HA -0.256 3.915 4.120 0.084 0.000 0.246 162 V C 2.348 178.495 176.094 0.089 0.000 1.049 162 V CA 1.588 63.890 62.300 0.003 0.000 1.024 162 V CB -0.373 31.466 31.823 0.027 0.000 0.648 162 V HN 0.323 nan 8.190 nan 0.000 0.447 163 L N 0.207 121.507 121.223 0.129 0.000 2.012 163 L HA -0.229 4.161 4.340 0.084 0.000 0.210 163 L C 2.455 179.448 176.870 0.205 0.000 1.073 163 L CA 2.244 57.230 54.840 0.243 0.000 0.748 163 L CB -0.715 41.419 42.059 0.126 0.000 0.891 163 L HN 0.429 nan 8.230 nan 0.000 0.431 164 N N -0.174 118.577 118.700 0.085 0.000 2.106 164 N HA -0.189 4.601 4.740 0.084 0.000 0.188 164 N C 1.502 177.020 175.510 0.013 0.000 1.029 164 N CA 1.450 54.529 53.050 0.048 0.000 0.848 164 N CB -0.007 38.488 38.487 0.013 0.000 1.007 164 N HN 0.161 nan 8.380 nan 0.000 0.423 165 D N 0.060 120.448 120.400 -0.020 0.000 2.117 165 D HA -0.115 4.575 4.640 0.084 0.000 0.197 165 D C 1.017 177.243 176.300 -0.124 0.000 0.987 165 D CA 1.060 55.022 54.000 -0.063 0.000 0.829 165 D CB -0.246 40.512 40.800 -0.070 0.000 0.961 165 D HN 0.379 nan 8.370 nan 0.000 0.460 166 D N -1.351 118.929 120.400 -0.201 0.000 2.277 166 D HA 0.025 4.716 4.640 0.084 0.000 0.209 166 D C 1.374 177.289 176.300 -0.642 0.000 0.970 166 D CA 0.478 54.175 54.000 -0.507 0.000 0.874 166 D CB 0.099 40.425 40.800 -0.789 0.000 0.982 166 D HN 0.260 nan 8.370 nan 0.000 0.504 167 F N -0.196 119.745 119.950 -0.015 0.000 2.752 167 F HA 0.344 4.920 4.527 0.082 0.000 0.310 167 F C 1.007 176.802 175.800 -0.008 0.000 1.097 167 F CA 0.090 58.084 58.000 -0.009 0.000 1.238 167 F CB 0.722 39.719 39.000 -0.003 0.000 1.061 167 F HN -0.145 nan 8.300 nan 0.000 0.591 168 G N 2.449 111.329 108.800 0.135 0.000 3.421 168 G HA2 -0.145 3.865 3.960 0.084 0.000 0.656 168 G HA3 -0.145 3.865 3.960 0.084 0.000 0.656 168 G C -1.068 173.882 174.900 0.083 0.000 1.007 168 G CA -0.843 44.303 45.100 0.078 0.000 0.811 168 G HN 0.199 nan 8.290 nan 0.000 0.433 169 L N 4.169 125.426 121.223 0.058 0.000 2.313 169 L HA 0.600 4.990 4.340 0.084 0.000 0.282 169 L C 1.239 178.125 176.870 0.027 0.000 1.092 169 L CA 0.097 54.963 54.840 0.043 0.000 0.831 169 L CB 1.460 43.538 42.059 0.032 0.000 1.159 169 L HN 0.440 nan 8.230 nan 0.000 0.442 170 V N 3.999 123.927 119.914 0.023 0.000 2.341 170 V HA 0.129 4.300 4.120 0.084 0.000 0.240 170 V C 0.545 176.644 176.094 0.009 0.000 1.035 170 V CA 1.308 63.616 62.300 0.015 0.000 1.033 170 V CB -0.516 31.315 31.823 0.013 0.000 0.678 170 V HN 0.950 nan 8.190 nan 0.000 0.464 171 E N -1.400 118.804 120.200 0.007 0.000 2.409 171 E HA 0.586 4.986 4.350 0.084 0.000 0.280 171 E C -0.691 175.910 176.600 0.002 0.000 1.079 171 E CA -0.423 55.979 56.400 0.003 0.000 0.840 171 E CB 1.710 31.411 29.700 0.002 0.000 1.309 171 E HN 0.250 nan 8.360 nan 0.000 0.447 172 G N 0.416 109.216 108.800 -0.000 0.000 2.646 172 G HA2 0.558 4.568 3.960 0.084 0.000 0.291 172 G HA3 0.558 4.568 3.960 0.084 0.000 0.291 172 G C -1.747 173.151 174.900 -0.003 0.000 1.445 172 G CA -0.899 44.200 45.100 -0.002 0.000 0.814 172 G HN 0.374 nan 8.290 nan 0.000 0.495 173 L N 0.799 122.020 121.223 -0.004 0.000 2.401 173 L HA 0.728 5.118 4.340 0.084 0.000 0.266 173 L C -0.199 176.668 176.870 -0.005 0.000 0.991 173 L CA -0.806 54.031 54.840 -0.005 0.000 0.818 173 L CB 2.521 44.577 42.059 -0.006 0.000 1.321 173 L HN 0.591 nan 8.230 nan 0.000 0.413 174 M N 1.597 121.195 119.600 -0.003 0.000 2.535 174 M HA 0.585 5.115 4.480 0.084 0.000 0.314 174 M C -1.489 174.812 176.300 0.002 0.000 1.153 174 M CA -0.098 55.201 55.300 -0.002 0.000 0.924 174 M CB 2.363 34.964 32.600 0.001 0.000 1.710 174 M HN 0.538 nan 8.290 nan 0.000 0.451 175 T N 2.141 116.696 114.554 0.002 0.000 2.879 175 T HA 0.330 4.730 4.350 0.084 0.000 0.290 175 T C -0.862 173.855 174.700 0.028 0.000 0.993 175 T CA -0.366 61.741 62.100 0.011 0.000 0.975 175 T CB 1.559 70.427 68.868 -0.000 0.000 0.981 175 T HN 0.706 nan 8.240 nan 0.000 0.439 176 T N 3.501 118.096 114.554 0.068 0.000 2.749 176 T HA 0.552 4.953 4.350 0.084 0.000 0.287 176 T C -0.206 174.563 174.700 0.116 0.000 0.970 176 T CA -0.619 61.558 62.100 0.128 0.000 0.980 176 T CB -0.228 68.796 68.868 0.260 0.000 0.924 176 T HN 0.349 nan 8.240 nan 0.000 0.456 177 I N 6.739 127.348 120.570 0.064 0.000 2.308 177 I HA 0.298 4.519 4.170 0.084 0.000 0.293 177 I C 0.538 176.690 176.117 0.057 0.000 1.078 177 I CA -0.273 61.056 61.300 0.049 0.000 1.292 177 I CB 0.258 38.254 38.000 -0.006 0.000 1.423 177 I HN 0.551 nan 8.210 nan 0.000 0.493 178 H N 5.590 124.661 119.070 0.002 0.000 2.538 178 H HA 0.660 5.238 4.556 0.036 0.000 0.353 178 H C -0.479 174.838 175.328 -0.018 0.000 1.109 178 H CA -0.924 55.108 56.048 -0.026 0.000 1.192 178 H CB 1.978 31.753 29.762 0.022 0.000 1.555 178 H HN 0.649 nan 8.280 nan 0.000 0.518 179 A N 4.283 127.057 122.820 -0.076 0.000 2.520 179 A HA 0.080 4.451 4.320 0.084 0.000 0.235 179 A C -0.391 177.300 177.584 0.179 0.000 1.065 179 A CA -0.086 51.940 52.037 -0.018 0.000 0.764 179 A CB -0.608 18.267 19.000 -0.209 0.000 1.002 179 A HN 0.657 nan 8.150 nan 0.000 0.502 180 Y N 1.077 121.441 120.300 0.108 0.000 2.480 180 Y HA 0.495 5.094 4.550 0.082 0.000 0.338 180 Y C 0.636 176.589 175.900 0.089 0.000 1.220 180 Y CA -0.200 57.953 58.100 0.089 0.000 1.430 180 Y CB 0.076 38.566 38.460 0.051 0.000 1.311 180 Y HN 0.754 nan 8.280 nan 0.000 0.575 181 T N -1.009 113.680 114.554 0.226 0.000 2.858 181 T HA 0.521 4.922 4.350 0.084 0.000 0.285 181 T C 1.019 175.820 174.700 0.168 0.000 1.052 181 T CA -0.595 61.585 62.100 0.132 0.000 1.009 181 T CB 1.213 70.130 68.868 0.082 0.000 1.241 181 T HN 0.878 nan 8.240 nan 0.000 0.542 182 G N 0.312 109.183 108.800 0.118 0.000 2.625 182 G HA2 -0.064 3.946 3.960 0.084 0.000 0.214 182 G HA3 -0.064 3.946 3.960 0.084 0.000 0.214 182 G C 0.895 175.861 174.900 0.111 0.000 1.132 182 G CA 0.728 45.899 45.100 0.117 0.000 0.782 182 G HN 0.923 nan 8.290 nan 0.000 0.538 183 D N -0.335 120.129 120.400 0.106 0.000 2.336 183 D HA 0.013 4.703 4.640 0.084 0.000 0.229 183 D C 0.733 177.168 176.300 0.224 0.000 1.061 183 D CA 0.079 54.159 54.000 0.134 0.000 0.875 183 D CB -0.031 40.826 40.800 0.095 0.000 0.904 183 D HN 0.316 nan 8.370 nan 0.000 0.525 184 Q N -0.022 119.879 119.800 0.169 0.000 2.301 184 Q HA 0.349 4.739 4.340 0.084 0.000 0.267 184 Q C -0.539 175.538 176.000 0.128 0.000 1.035 184 Q CA -0.973 54.921 55.803 0.152 0.000 0.856 184 Q CB 1.429 30.231 28.738 0.107 0.000 1.337 184 Q HN -0.043 nan 8.270 nan 0.000 0.450 185 N N 0.391 119.161 118.700 0.117 0.000 2.525 185 N HA 0.077 4.867 4.740 0.084 0.000 0.271 185 N C 0.473 175.990 175.510 0.012 0.000 1.194 185 N CA 0.196 53.288 53.050 0.070 0.000 0.964 185 N CB 1.129 39.662 38.487 0.077 0.000 1.126 185 N HN 0.541 nan 8.380 nan 0.000 0.452 186 T N 0.624 115.181 114.554 0.006 0.000 2.737 186 T HA -0.043 4.358 4.350 0.084 0.000 0.265 186 T C 0.565 175.243 174.700 -0.038 0.000 1.038 186 T CA 1.186 63.271 62.100 -0.026 0.000 1.144 186 T CB 0.104 68.970 68.868 -0.004 0.000 0.866 186 T HN 0.403 nan 8.240 nan 0.000 0.434 187 Q N 1.127 120.917 119.800 -0.016 0.000 2.399 187 Q HA 0.296 4.687 4.340 0.084 0.000 0.276 187 Q C -1.271 174.727 176.000 -0.003 0.000 1.098 187 Q CA -0.720 55.074 55.803 -0.016 0.000 0.827 187 Q CB 1.343 30.075 28.738 -0.010 0.000 1.386 187 Q HN 0.199 nan 8.270 nan 0.000 0.443 188 D N 1.451 121.848 120.400 -0.006 0.000 2.662 188 D HA 0.236 4.927 4.640 0.084 0.000 0.237 188 D C -0.580 175.728 176.300 0.012 0.000 1.154 188 D CA 0.895 54.897 54.000 0.003 0.000 0.861 188 D CB 0.241 41.039 40.800 -0.002 0.000 1.146 188 D HN 0.572 nan 8.370 nan 0.000 0.518 189 A N 3.615 126.451 122.820 0.027 0.000 2.608 189 A HA 0.592 4.962 4.320 0.084 0.000 0.292 189 A C -2.844 174.770 177.584 0.050 0.000 1.066 189 A CA -1.367 50.688 52.037 0.031 0.000 0.676 189 A CB 1.066 20.082 19.000 0.026 0.000 1.277 189 A HN 0.236 nan 8.150 nan 0.000 0.413 190 P HA 0.125 nan 4.420 nan 0.000 0.265 190 P C -0.852 176.498 177.300 0.083 0.000 1.187 190 P CA 0.481 63.615 63.100 0.056 0.000 0.766 190 P CB 0.176 31.895 31.700 0.032 0.000 0.820 191 H N 3.149 122.224 119.070 0.007 0.000 2.459 191 H HA 0.214 4.820 4.556 0.083 0.000 0.332 191 H C 1.245 176.581 175.328 0.013 0.000 1.094 191 H CA -0.577 55.477 56.048 0.010 0.000 1.224 191 H CB 1.043 30.807 29.762 0.004 0.000 1.449 191 H HN 0.368 nan 8.280 nan 0.000 0.484 192 R N 3.173 123.449 120.500 -0.373 0.000 2.133 192 R HA -0.137 4.253 4.340 0.084 0.000 0.247 192 R C 0.945 177.219 176.300 -0.044 0.000 1.151 192 R CA 1.724 57.715 56.100 -0.182 0.000 0.971 192 R CB 0.235 30.413 30.300 -0.205 0.000 0.866 192 R HN 0.548 nan 8.270 nan 0.000 0.447 193 K N -1.412 119.021 120.400 0.056 0.000 2.374 193 K HA 0.125 4.495 4.320 0.084 0.000 0.196 193 K C 0.592 177.299 176.600 0.178 0.000 1.023 193 K CA 0.518 56.899 56.287 0.157 0.000 1.103 193 K CB 0.962 33.572 32.500 0.184 0.000 0.848 193 K HN 0.455 nan 8.250 nan 0.000 0.528 194 G N 2.263 111.191 108.800 0.213 0.000 2.148 194 G HA2 -0.244 3.766 3.960 0.084 0.000 0.254 194 G HA3 -0.244 3.766 3.960 0.084 0.000 0.254 194 G C -0.348 174.593 174.900 0.068 0.000 0.981 194 G CA 0.132 45.303 45.100 0.118 0.000 0.670 194 G HN 0.406 nan 8.290 nan 0.000 0.528 195 D N 0.457 120.878 120.400 0.036 0.000 2.338 195 D HA 0.258 4.948 4.640 0.084 0.000 0.255 195 D C 1.480 177.689 176.300 -0.151 0.000 1.237 195 D CA -0.169 53.743 54.000 -0.147 0.000 0.883 195 D CB 0.442 41.031 40.800 -0.352 0.000 1.087 195 D HN 0.357 nan 8.370 nan 0.000 0.485 196 K N 2.561 122.915 120.400 -0.076 0.000 2.439 196 K HA -0.043 4.327 4.320 0.084 0.000 0.197 196 K C 1.675 178.236 176.600 -0.065 0.000 1.041 196 K CA 0.599 56.858 56.287 -0.047 0.000 0.970 196 K CB 0.618 33.103 32.500 -0.025 0.000 0.773 196 K HN 0.300 nan 8.250 nan 0.000 0.479 197 R N -0.109 120.329 120.500 -0.103 0.000 2.123 197 R HA 0.132 4.522 4.340 0.084 0.000 0.209 197 R C 1.949 178.177 176.300 -0.121 0.000 1.078 197 R CA 0.330 56.376 56.100 -0.091 0.000 1.028 197 R CB 0.183 30.437 30.300 -0.075 0.000 0.939 197 R HN -0.007 nan 8.270 nan 0.000 0.463 198 R N 0.496 120.856 120.500 -0.233 0.000 2.285 198 R HA 0.042 4.433 4.340 0.084 0.000 0.213 198 R C 1.906 178.122 176.300 -0.141 0.000 1.068 198 R CA 0.814 56.754 56.100 -0.267 0.000 1.004 198 R CB -0.051 29.945 30.300 -0.505 0.000 0.873 198 R HN 0.157 nan 8.270 nan 0.000 0.467 199 A N 1.236 123.987 122.820 -0.114 0.000 2.070 199 A HA -0.074 4.296 4.320 0.084 0.000 0.220 199 A C 0.797 178.400 177.584 0.031 0.000 1.159 199 A CA 0.849 52.917 52.037 0.052 0.000 0.656 199 A CB -0.028 18.999 19.000 0.045 0.000 0.800 199 A HN 0.029 nan 8.150 nan 0.000 0.453 200 R N -0.530 119.965 120.500 -0.008 0.000 2.528 200 R HA 0.507 4.897 4.340 0.084 0.000 0.271 200 R C 0.239 176.523 176.300 -0.027 0.000 1.056 200 R CA 0.074 56.164 56.100 -0.016 0.000 1.117 200 R CB 0.013 30.297 30.300 -0.027 0.000 1.085 200 R HN 0.205 nan 8.270 nan 0.000 0.530 201 A N 1.687 124.484 122.820 -0.038 0.000 2.550 201 A HA 0.161 4.532 4.320 0.084 0.000 0.263 201 A C 1.425 178.939 177.584 -0.117 0.000 1.065 201 A CA 0.762 52.758 52.037 -0.069 0.000 0.786 201 A CB -0.236 18.726 19.000 -0.063 0.000 0.985 201 A HN 0.843 nan 8.150 nan 0.000 0.518 202 A N 3.326 126.038 122.820 -0.179 0.000 1.902 202 A HA 0.128 4.498 4.320 0.084 0.000 0.217 202 A C 2.104 179.413 177.584 -0.458 0.000 1.181 202 A CA 1.970 53.834 52.037 -0.288 0.000 0.623 202 A CB -0.476 18.309 19.000 -0.358 0.000 0.818 202 A HN 1.778 nan 8.150 nan 0.000 0.443 203 A N -1.172 121.328 122.820 -0.534 0.000 2.307 203 A HA 0.264 4.635 4.320 0.084 0.000 0.218 203 A C 1.013 178.499 177.584 -0.164 0.000 1.228 203 A CA 0.461 52.230 52.037 -0.447 0.000 0.857 203 A CB 0.021 18.772 19.000 -0.415 0.000 0.897 203 A HN 0.351 nan 8.150 nan 0.000 0.495 204 E N -0.297 119.827 120.200 -0.126 0.000 2.714 204 E HA 0.167 4.567 4.350 0.084 0.000 0.219 204 E C -1.004 175.572 176.600 -0.040 0.000 0.979 204 E CA -0.006 56.356 56.400 -0.064 0.000 1.092 204 E CB 0.095 29.761 29.700 -0.057 0.000 1.049 204 E HN 0.668 nan 8.360 nan 0.000 0.487 205 N N 0.127 118.804 118.700 -0.039 0.000 2.331 205 N HA 0.405 5.195 4.740 0.084 0.000 0.280 205 N C -0.979 174.532 175.510 0.001 0.000 1.155 205 N CA -0.570 52.469 53.050 -0.019 0.000 0.822 205 N CB 2.279 40.750 38.487 -0.027 0.000 1.619 205 N HN -0.140 nan 8.380 nan 0.000 0.476 206 I N 2.148 122.722 120.570 0.007 0.000 2.352 206 I HA 0.300 4.521 4.170 0.084 0.000 0.290 206 I C -0.509 175.612 176.117 0.007 0.000 1.036 206 I CA -0.003 61.306 61.300 0.016 0.000 1.336 206 I CB 0.287 38.295 38.000 0.015 0.000 1.407 206 I HN 0.322 nan 8.210 nan 0.000 0.497 207 I N 8.806 129.383 120.570 0.012 0.000 2.448 207 I HA 0.323 4.543 4.170 0.084 0.000 0.281 207 I C -2.409 173.706 176.117 -0.003 0.000 1.027 207 I CA -2.058 59.240 61.300 -0.002 0.000 1.111 207 I CB 1.567 39.562 38.000 -0.008 0.000 1.236 207 I HN 0.241 nan 8.210 nan 0.000 0.452 208 P HA 0.161 nan 4.420 nan 0.000 0.269 208 P C -0.843 176.441 177.300 -0.027 0.000 1.209 208 P CA -0.121 62.972 63.100 -0.013 0.000 0.776 208 P CB 0.586 32.278 31.700 -0.014 0.000 0.876 209 N N -0.393 118.290 118.700 -0.028 0.000 2.859 209 N HA 0.185 4.975 4.740 0.084 0.000 0.250 209 N C -1.057 174.430 175.510 -0.038 0.000 1.341 209 N CA -0.424 52.600 53.050 -0.044 0.000 0.881 209 N CB 1.618 40.069 38.487 -0.061 0.000 1.516 209 N HN 0.388 nan 8.380 nan 0.000 0.503 210 S N 0.081 115.756 115.700 -0.042 0.000 2.603 210 S HA 0.486 5.006 4.470 0.084 0.000 0.268 210 S C 0.060 174.637 174.600 -0.037 0.000 1.317 210 S CA -0.115 58.066 58.200 -0.033 0.000 1.012 210 S CB 1.777 64.959 63.200 -0.030 0.000 0.926 210 S HN 0.519 nan 8.310 nan 0.000 0.539 211 T N -0.369 114.170 114.554 -0.026 0.000 2.894 211 T HA 0.601 5.002 4.350 0.084 0.000 0.309 211 T C 0.831 175.522 174.700 -0.015 0.000 1.208 211 T CA -0.117 61.968 62.100 -0.025 0.000 1.016 211 T CB 1.140 69.999 68.868 -0.015 0.000 1.192 211 T HN 0.841 nan 8.240 nan 0.000 0.491 212 G N 0.986 109.778 108.800 -0.014 0.000 2.838 212 G HA2 0.347 4.358 3.960 0.084 0.000 0.210 212 G HA3 0.347 4.358 3.960 0.084 0.000 0.210 212 G C 1.620 176.518 174.900 -0.004 0.000 1.153 212 G CA 0.807 45.902 45.100 -0.008 0.000 0.778 212 G HN 0.977 nan 8.290 nan 0.000 0.539 213 A N 1.491 124.308 122.820 -0.004 0.000 1.884 213 A HA 0.075 4.445 4.320 0.084 0.000 0.219 213 A C 2.748 180.327 177.584 -0.008 0.000 1.197 213 A CA 2.638 54.672 52.037 -0.006 0.000 0.637 213 A CB -0.808 18.186 19.000 -0.010 0.000 0.827 213 A HN 0.727 nan 8.150 nan 0.000 0.450 214 A N -0.992 121.824 122.820 -0.007 0.000 1.855 214 A HA -0.028 4.342 4.320 0.084 0.000 0.213 214 A C 2.130 179.710 177.584 -0.005 0.000 1.195 214 A CA 1.733 53.766 52.037 -0.007 0.000 0.610 214 A CB -0.462 18.535 19.000 -0.005 0.000 0.837 214 A HN 0.516 nan 8.150 nan 0.000 0.444 215 K N -0.321 120.077 120.400 -0.004 0.000 2.103 215 K HA -0.098 4.272 4.320 0.084 0.000 0.207 215 K C 1.319 177.918 176.600 -0.002 0.000 1.048 215 K CA 1.375 57.660 56.287 -0.003 0.000 0.930 215 K CB -0.216 32.282 32.500 -0.003 0.000 0.716 215 K HN 0.389 nan 8.250 nan 0.000 0.444 216 A N 0.334 123.154 122.820 -0.001 0.000 2.545 216 A HA 0.154 4.524 4.320 0.084 0.000 0.277 216 A C 1.220 178.804 177.584 0.001 0.000 1.301 216 A CA -0.303 51.735 52.037 0.002 0.000 0.935 216 A CB -0.116 18.888 19.000 0.006 0.000 1.093 216 A HN 0.325 nan 8.150 nan 0.000 0.519 217 I N 0.369 120.937 120.570 -0.003 0.000 2.423 217 I HA -0.152 4.068 4.170 0.084 0.000 0.254 217 I C 2.192 178.304 176.117 -0.008 0.000 1.151 217 I CA 1.604 62.899 61.300 -0.008 0.000 1.421 217 I CB -0.285 37.707 38.000 -0.014 0.000 1.079 217 I HN 0.304 nan 8.210 nan 0.000 0.431 218 G N -0.221 108.576 108.800 -0.005 0.000 2.498 218 G HA2 -0.253 3.757 3.960 0.084 0.000 0.219 218 G HA3 -0.253 3.757 3.960 0.084 0.000 0.219 218 G C 1.746 176.644 174.900 -0.003 0.000 1.119 218 G CA 0.564 45.661 45.100 -0.006 0.000 0.766 218 G HN 0.390 nan 8.290 nan 0.000 0.552 219 K N -0.423 119.978 120.400 0.002 0.000 2.217 219 K HA 0.080 4.451 4.320 0.084 0.000 0.202 219 K C 2.191 178.793 176.600 0.005 0.000 1.051 219 K CA 0.641 56.932 56.287 0.008 0.000 0.952 219 K CB 0.168 32.678 32.500 0.016 0.000 0.736 219 K HN 0.286 nan 8.250 nan 0.000 0.453 220 V N 0.560 120.473 119.914 -0.002 0.000 2.788 220 V HA 0.091 4.261 4.120 0.084 0.000 0.241 220 V C 0.791 176.869 176.094 -0.026 0.000 1.083 220 V CA 0.585 62.879 62.300 -0.009 0.000 1.103 220 V CB 0.292 32.111 31.823 -0.007 0.000 0.800 220 V HN 0.118 nan 8.190 nan 0.000 0.476 221 I N 1.147 121.702 120.570 -0.025 0.000 2.555 221 I HA 0.270 4.491 4.170 0.084 0.000 0.275 221 I C -2.037 174.067 176.117 -0.023 0.000 1.082 221 I CA -1.558 59.723 61.300 -0.032 0.000 1.167 221 I CB 1.802 39.780 38.000 -0.037 0.000 1.312 221 I HN 0.084 nan 8.210 nan 0.000 0.493 222 P HA -0.213 nan 4.420 nan 0.000 0.218 222 P C 1.364 178.656 177.300 -0.015 0.000 1.148 222 P CA 1.203 64.294 63.100 -0.015 0.000 0.822 222 P CB 0.111 31.802 31.700 -0.016 0.000 0.784 223 E N 0.732 120.921 120.200 -0.018 0.000 2.409 223 E HA -0.129 4.271 4.350 0.084 0.000 0.198 223 E C 1.392 177.985 176.600 -0.012 0.000 1.024 223 E CA 0.943 57.334 56.400 -0.016 0.000 0.861 223 E CB -0.783 28.905 29.700 -0.020 0.000 0.788 223 E HN 0.424 nan 8.360 nan 0.000 0.521 224 I N -1.249 119.314 120.570 -0.012 0.000 3.936 224 I HA 0.322 4.543 4.170 0.084 0.000 0.330 224 I C -0.155 175.958 176.117 -0.007 0.000 1.509 224 I CA -0.872 60.423 61.300 -0.008 0.000 1.126 224 I CB 0.150 38.145 38.000 -0.008 0.000 1.115 224 I HN -0.324 nan 8.210 nan 0.000 0.424 225 D N 2.409 122.805 120.400 -0.007 0.000 2.531 225 D HA 0.257 4.947 4.640 0.084 0.000 0.239 225 D C 1.578 177.876 176.300 -0.003 0.000 1.144 225 D CA 2.120 56.117 54.000 -0.005 0.000 0.869 225 D CB 0.699 41.497 40.800 -0.004 0.000 1.160 225 D HN 0.594 nan 8.370 nan 0.000 0.484 226 G N 3.699 112.497 108.800 -0.003 0.000 2.184 226 G HA2 -0.360 3.651 3.960 0.084 0.000 0.264 226 G HA3 -0.360 3.651 3.960 0.084 0.000 0.264 226 G C 1.086 175.985 174.900 -0.002 0.000 0.975 226 G CA 0.642 45.741 45.100 -0.002 0.000 0.642 226 G HN 0.592 nan 8.290 nan 0.000 0.536 227 K N -0.608 119.791 120.400 -0.002 0.000 2.379 227 K HA 0.416 4.787 4.320 0.084 0.000 0.194 227 K C 0.866 177.465 176.600 -0.001 0.000 1.031 227 K CA 0.276 56.562 56.287 -0.001 0.000 1.037 227 K CB 0.386 32.886 32.500 0.001 0.000 0.824 227 K HN 0.393 nan 8.250 nan 0.000 0.516 228 L N 0.392 121.614 121.223 -0.003 0.000 2.341 228 L HA 0.431 4.821 4.340 0.084 0.000 0.267 228 L C -0.868 176.000 176.870 -0.003 0.000 1.009 228 L CA -0.947 53.892 54.840 -0.003 0.000 0.819 228 L CB 1.843 43.899 42.059 -0.005 0.000 1.323 228 L HN -0.102 nan 8.230 nan 0.000 0.425 229 D N -0.412 119.986 120.400 -0.003 0.000 2.639 229 D HA 0.798 5.489 4.640 0.084 0.000 0.271 229 D C -0.817 175.482 176.300 -0.003 0.000 1.254 229 D CA 0.324 54.322 54.000 -0.003 0.000 0.810 229 D CB 2.670 43.468 40.800 -0.004 0.000 1.351 229 D HN 0.764 nan 8.370 nan 0.000 0.427 230 G N -1.325 107.473 108.800 -0.003 0.000 2.341 230 G HA2 0.564 4.575 3.960 0.084 0.000 0.293 230 G HA3 0.564 4.575 3.960 0.084 0.000 0.293 230 G C -0.800 174.099 174.900 -0.000 0.000 1.298 230 G CA 0.053 45.153 45.100 -0.001 0.000 0.868 230 G HN 0.777 nan 8.290 nan 0.000 0.540 231 G N -1.554 107.247 108.800 0.003 0.000 2.975 231 G HA2 1.011 5.022 3.960 0.084 0.000 0.291 231 G HA3 1.011 5.022 3.960 0.084 0.000 0.291 231 G C -0.736 174.173 174.900 0.014 0.000 1.334 231 G CA 0.438 45.540 45.100 0.002 0.000 0.843 231 G HN 2.013 nan 8.290 nan 0.000 0.548 232 A N -0.807 122.019 122.820 0.009 0.000 2.413 232 A HA 0.798 5.168 4.320 0.084 0.000 0.307 232 A C -1.098 176.500 177.584 0.024 0.000 1.087 232 A CA -0.567 51.487 52.037 0.028 0.000 0.750 232 A CB 1.951 20.952 19.000 0.002 0.000 1.296 232 A HN 0.349 nan 8.150 nan 0.000 0.423 233 Q N 1.948 121.777 119.800 0.048 0.000 2.363 233 Q HA 0.299 4.690 4.340 0.084 0.000 0.265 233 Q C -0.918 175.127 176.000 0.075 0.000 1.032 233 Q CA -0.515 55.313 55.803 0.043 0.000 0.746 233 Q CB 1.688 30.446 28.738 0.033 0.000 1.237 233 Q HN 0.666 nan 8.270 nan 0.000 0.475 234 R N 1.318 121.858 120.500 0.066 0.000 2.347 234 R HA 0.410 4.800 4.340 0.084 0.000 0.304 234 R C 0.454 176.820 176.300 0.110 0.000 1.072 234 R CA -0.235 55.930 56.100 0.109 0.000 0.980 234 R CB 0.434 30.787 30.300 0.087 0.000 0.986 234 R HN 0.433 nan 8.270 nan 0.000 0.448 235 V N 0.021 120.022 119.914 0.145 0.000 3.102 235 V HA 0.540 4.710 4.120 0.084 0.000 0.312 235 V C -2.507 173.718 176.094 0.218 0.000 1.135 235 V CA -2.724 59.655 62.300 0.130 0.000 1.022 235 V CB 2.510 34.387 31.823 0.089 0.000 1.056 235 V HN 0.427 nan 8.190 nan 0.000 0.436 236 P HA 0.224 nan 4.420 nan 0.000 0.232 236 P C -0.278 177.190 177.300 0.279 0.000 1.738 236 P CA 0.237 63.499 63.100 0.271 0.000 0.948 236 P CB -0.364 31.398 31.700 0.104 0.000 1.943 237 V N -3.017 117.027 119.914 0.217 0.000 2.581 237 V HA 0.764 4.934 4.120 0.084 0.000 0.303 237 V C 1.135 177.104 176.094 -0.208 0.000 1.041 237 V CA -0.709 61.625 62.300 0.057 0.000 0.907 237 V CB 1.603 33.427 31.823 0.003 0.000 0.994 237 V HN 0.032 nan 8.190 nan 0.000 0.442 238 A N 2.856 125.501 122.820 -0.291 0.000 2.016 238 A HA 0.345 4.715 4.320 0.084 0.000 0.217 238 A C 1.207 178.539 177.584 -0.419 0.000 1.162 238 A CA 1.547 53.214 52.037 -0.618 0.000 0.662 238 A CB -0.171 18.661 19.000 -0.281 0.000 0.812 238 A HN 1.155 nan 8.150 nan 0.000 0.450 239 T N -2.612 111.795 114.554 -0.245 0.000 2.840 239 T HA 0.538 4.938 4.350 0.084 0.000 0.317 239 T C -0.755 173.845 174.700 -0.168 0.000 1.401 239 T CA 0.643 62.626 62.100 -0.196 0.000 1.028 239 T CB 1.312 70.099 68.868 -0.136 0.000 1.317 239 T HN 1.901 nan 8.240 nan 0.000 0.495 240 G N 1.867 110.544 108.800 -0.205 0.000 3.225 240 G HA2 0.285 4.296 3.960 0.084 0.000 0.686 240 G HA3 0.285 4.296 3.960 0.084 0.000 0.686 240 G C -0.691 174.054 174.900 -0.259 0.000 1.105 240 G CA -0.155 44.835 45.100 -0.184 0.000 0.831 240 G HN 0.942 nan 8.290 nan 0.000 0.578 241 S N 0.146 115.612 115.700 -0.391 0.000 2.651 241 S HA 0.864 5.385 4.470 0.084 0.000 0.279 241 S C -1.024 173.412 174.600 -0.273 0.000 1.148 241 S CA -0.808 57.066 58.200 -0.543 0.000 0.837 241 S CB 2.166 64.586 63.200 -1.299 0.000 1.138 241 S HN 1.665 nan 8.310 nan 0.000 0.478 242 L N 1.303 122.427 121.223 -0.166 0.000 2.431 242 L HA 0.696 5.087 4.340 0.084 0.000 0.266 242 L C -1.050 175.843 176.870 0.037 0.000 0.978 242 L CA 0.179 54.908 54.840 -0.185 0.000 0.822 242 L CB 2.135 43.846 42.059 -0.579 0.000 1.310 242 L HN 0.686 nan 8.230 nan 0.000 0.409 243 T N 3.749 118.348 114.554 0.074 0.000 2.770 243 T HA 0.459 4.860 4.350 0.084 0.000 0.283 243 T C -0.728 173.935 174.700 -0.061 0.000 0.988 243 T CA -0.399 61.733 62.100 0.054 0.000 0.957 243 T CB 0.786 69.683 68.868 0.048 0.000 0.930 243 T HN 0.545 nan 8.240 nan 0.000 0.443 244 E N 2.275 122.440 120.200 -0.059 0.000 2.166 244 E HA 0.519 4.920 4.350 0.084 0.000 0.275 244 E C -1.126 175.454 176.600 -0.034 0.000 0.941 244 E CA -0.870 55.485 56.400 -0.075 0.000 0.784 244 E CB 1.904 31.553 29.700 -0.085 0.000 1.115 244 E HN 0.236 nan 8.360 nan 0.000 0.399 245 L N 2.405 123.614 121.223 -0.023 0.000 2.381 245 L HA 0.394 4.785 4.340 0.084 0.000 0.274 245 L C -1.085 175.782 176.870 -0.005 0.000 0.988 245 L CA -0.131 54.706 54.840 -0.004 0.000 0.824 245 L CB 2.145 44.213 42.059 0.016 0.000 1.263 245 L HN 0.359 nan 8.230 nan 0.000 0.410 246 T N 5.038 119.587 114.554 -0.009 0.000 2.770 246 T HA 0.697 5.097 4.350 0.084 0.000 0.283 246 T C -0.590 174.104 174.700 -0.010 0.000 0.988 246 T CA -0.412 61.680 62.100 -0.013 0.000 0.957 246 T CB 1.194 70.053 68.868 -0.016 0.000 0.930 246 T HN 0.573 nan 8.240 nan 0.000 0.443 247 V N 0.867 120.773 119.914 -0.014 0.000 3.040 247 V HA 0.887 5.057 4.120 0.084 0.000 0.312 247 V C -0.683 175.400 176.094 -0.018 0.000 1.115 247 V CA -1.002 61.291 62.300 -0.012 0.000 0.998 247 V CB 1.947 33.765 31.823 -0.007 0.000 1.042 247 V HN 0.543 nan 8.190 nan 0.000 0.433 248 V N 4.051 123.959 119.914 -0.009 0.000 2.435 248 V HA 0.566 4.736 4.120 0.084 0.000 0.290 248 V C -0.068 176.027 176.094 0.002 0.000 1.030 248 V CA -0.351 61.945 62.300 -0.007 0.000 0.881 248 V CB 1.246 33.067 31.823 -0.002 0.000 0.983 248 V HN 0.798 nan 8.190 nan 0.000 0.445 249 L N 3.092 124.316 121.223 0.002 0.000 2.319 249 L HA 0.546 4.936 4.340 0.084 0.000 0.267 249 L C 1.165 178.061 176.870 0.045 0.000 1.011 249 L CA -0.550 54.308 54.840 0.031 0.000 0.818 249 L CB 2.082 44.154 42.059 0.021 0.000 1.316 249 L HN 0.581 nan 8.230 nan 0.000 0.432 250 E N 0.531 120.771 120.200 0.067 0.000 2.046 250 E HA -0.036 4.364 4.350 0.084 0.000 0.190 250 E C 0.062 176.702 176.600 0.066 0.000 0.982 250 E CA 0.791 57.224 56.400 0.056 0.000 0.800 250 E CB 0.235 29.964 29.700 0.049 0.000 0.756 250 E HN 0.394 nan 8.360 nan 0.000 0.449 251 K N 1.786 122.252 120.400 0.111 0.000 2.436 251 K HA 0.024 4.395 4.320 0.084 0.000 0.275 251 K C 0.158 176.814 176.600 0.093 0.000 0.999 251 K CA 0.139 56.500 56.287 0.123 0.000 0.980 251 K CB 0.564 33.202 32.500 0.230 0.000 0.919 251 K HN -0.010 nan 8.250 nan 0.000 0.484 252 Q N 1.315 121.156 119.800 0.069 0.000 2.204 252 Q HA 0.100 4.491 4.340 0.084 0.000 0.254 252 Q C -0.428 175.601 176.000 0.048 0.000 0.981 252 Q CA -0.313 55.517 55.803 0.045 0.000 0.897 252 Q CB 1.025 29.781 28.738 0.031 0.000 1.273 252 Q HN 0.640 nan 8.270 nan 0.000 0.464 253 D N -0.148 120.269 120.400 0.029 0.000 2.708 253 D HA -0.141 4.550 4.640 0.084 0.000 0.236 253 D C -0.527 175.795 176.300 0.036 0.000 1.146 253 D CA 0.421 54.437 54.000 0.027 0.000 0.662 253 D CB -1.302 39.515 40.800 0.029 0.000 1.059 253 D HN 0.162 nan 8.370 nan 0.000 0.428 254 V N 0.696 120.621 119.914 0.018 0.000 2.715 254 V HA 0.289 4.459 4.120 0.084 0.000 0.299 254 V C 1.348 177.428 176.094 -0.023 0.000 1.054 254 V CA 0.446 62.742 62.300 -0.007 0.000 1.077 254 V CB 1.602 33.338 31.823 -0.144 0.000 0.972 254 V HN 0.382 nan 8.190 nan 0.000 0.484 255 T N 0.913 115.467 114.554 -0.000 0.000 2.942 255 T HA 0.486 4.887 4.350 0.084 0.000 0.289 255 T C 0.915 175.615 174.700 -0.000 0.000 1.044 255 T CA -0.616 61.488 62.100 0.006 0.000 1.023 255 T CB 1.673 70.561 68.868 0.034 0.000 1.123 255 T HN 0.114 nan 8.240 nan 0.000 0.512 256 V N 1.353 121.276 119.914 0.014 0.000 2.332 256 V HA -0.152 4.018 4.120 0.084 0.000 0.248 256 V C 2.691 178.831 176.094 0.077 0.000 1.055 256 V CA 2.185 64.509 62.300 0.039 0.000 1.038 256 V CB -1.050 30.798 31.823 0.042 0.000 0.651 256 V HN 0.908 nan 8.190 nan 0.000 0.450 257 E N -0.111 120.133 120.200 0.073 0.000 2.085 257 E HA -0.242 4.159 4.350 0.084 0.000 0.194 257 E C 2.279 178.942 176.600 0.105 0.000 0.994 257 E CA 1.405 57.858 56.400 0.088 0.000 0.801 257 E CB -0.339 29.401 29.700 0.068 0.000 0.743 257 E HN 0.656 nan 8.360 nan 0.000 0.453 258 Q N -0.119 119.749 119.800 0.114 0.000 2.050 258 Q HA -0.138 4.253 4.340 0.084 0.000 0.202 258 Q C 2.269 178.433 176.000 0.273 0.000 0.980 258 Q CA 1.554 57.472 55.803 0.190 0.000 0.840 258 Q CB -0.122 28.770 28.738 0.258 0.000 0.898 258 Q HN 0.165 nan 8.270 nan 0.000 0.424 259 V N 1.705 121.715 119.914 0.161 0.000 2.261 259 V HA -0.285 3.885 4.120 0.084 0.000 0.246 259 V C 1.799 177.968 176.094 0.126 0.000 1.047 259 V CA 1.892 64.261 62.300 0.115 0.000 1.015 259 V CB -0.646 31.158 31.823 -0.031 0.000 0.642 259 V HN 0.397 nan 8.190 nan 0.000 0.446 260 N N -0.025 118.784 118.700 0.182 0.000 2.104 260 N HA -0.162 4.629 4.740 0.084 0.000 0.190 260 N C 1.848 177.415 175.510 0.094 0.000 1.024 260 N CA 1.330 54.541 53.050 0.268 0.000 0.853 260 N CB -0.348 38.358 38.487 0.366 0.000 1.008 260 N HN 0.504 nan 8.380 nan 0.000 0.424 261 E N 0.887 121.117 120.200 0.050 0.000 2.077 261 E HA -0.063 4.338 4.350 0.084 0.000 0.193 261 E C 1.915 178.465 176.600 -0.084 0.000 0.989 261 E CA 0.833 57.204 56.400 -0.047 0.000 0.800 261 E CB -0.241 29.458 29.700 -0.003 0.000 0.746 261 E HN 0.332 nan 8.360 nan 0.000 0.452 262 A N 1.368 124.185 122.820 -0.005 0.000 1.908 262 A HA -0.186 4.184 4.320 0.084 0.000 0.218 262 A C 2.205 179.747 177.584 -0.069 0.000 1.181 262 A CA 1.534 53.560 52.037 -0.018 0.000 0.627 262 A CB -0.350 18.706 19.000 0.093 0.000 0.818 262 A HN 0.123 nan 8.150 nan 0.000 0.445 263 M N -0.539 118.972 119.600 -0.149 0.000 2.132 263 M HA -0.101 4.429 4.480 0.084 0.000 0.263 263 M C 2.124 178.254 176.300 -0.284 0.000 1.065 263 M CA 1.861 57.016 55.300 -0.241 0.000 1.122 263 M CB -1.169 30.933 32.600 -0.831 0.000 1.365 263 M HN 0.534 nan 8.290 nan 0.000 0.411 264 K N 0.419 120.527 120.400 -0.486 0.000 2.063 264 K HA -0.187 4.184 4.320 0.084 0.000 0.208 264 K C 1.620 178.007 176.600 -0.354 0.000 1.048 264 K CA 1.434 57.274 56.287 -0.745 0.000 0.928 264 K CB -0.009 31.854 32.500 -1.061 0.000 0.713 264 K HN 0.227 nan 8.250 nan 0.000 0.442 265 N N 0.288 118.851 118.700 -0.227 0.000 2.364 265 N HA -0.114 4.677 4.740 0.084 0.000 0.183 265 N C 1.056 176.529 175.510 -0.061 0.000 1.022 265 N CA 1.153 54.128 53.050 -0.125 0.000 0.883 265 N CB -0.042 38.387 38.487 -0.097 0.000 0.965 265 N HN 0.274 nan 8.380 nan 0.000 0.438 266 A N 0.078 122.885 122.820 -0.021 0.000 2.308 266 A HA 0.130 4.500 4.320 0.084 0.000 0.217 266 A C 0.695 178.381 177.584 0.170 0.000 1.216 266 A CA -0.274 51.822 52.037 0.099 0.000 0.864 266 A CB -0.280 18.834 19.000 0.190 0.000 0.902 266 A HN 0.239 nan 8.150 nan 0.000 0.499 267 S N 1.525 117.224 115.700 -0.001 0.000 2.549 267 S HA 0.404 4.924 4.470 0.084 0.000 0.283 267 S C -0.046 174.599 174.600 0.074 0.000 1.320 267 S CA 0.109 58.282 58.200 -0.045 0.000 1.058 267 S CB 0.405 63.508 63.200 -0.163 0.000 0.882 267 S HN 0.716 nan 8.310 nan 0.000 0.498 268 N N 0.220 119.013 118.700 0.155 0.000 3.439 268 N HA 0.227 5.018 4.740 0.084 0.000 0.313 268 N C 0.487 176.172 175.510 0.291 0.000 1.598 268 N CA -0.467 52.699 53.050 0.192 0.000 0.830 268 N CB 0.065 38.661 38.487 0.183 0.000 1.849 268 N HN 0.563 nan 8.380 nan 0.000 0.598 269 E N -0.276 120.080 120.200 0.260 0.000 2.268 269 E HA -0.029 4.371 4.350 0.084 0.000 0.195 269 E C 0.343 177.145 176.600 0.336 0.000 0.995 269 E CA 1.352 57.905 56.400 0.256 0.000 0.836 269 E CB -0.303 29.471 29.700 0.123 0.000 0.763 269 E HN 0.461 nan 8.360 nan 0.000 0.491 270 S N -0.283 115.634 115.700 0.362 0.000 2.441 270 S HA 0.109 4.630 4.470 0.084 0.000 0.224 270 S C 0.038 174.931 174.600 0.488 0.000 1.043 270 S CA -0.162 58.264 58.200 0.377 0.000 0.948 270 S CB 0.019 63.409 63.200 0.318 0.000 0.810 270 S HN 0.291 nan 8.310 nan 0.000 0.504 271 F N 2.755 122.837 119.950 0.221 0.000 2.382 271 F HA 0.677 5.255 4.527 0.085 0.000 0.361 271 F C 0.341 176.114 175.800 -0.046 0.000 1.109 271 F CA -1.731 56.332 58.000 0.104 0.000 1.031 271 F CB 0.282 39.330 39.000 0.080 0.000 1.234 271 F HN 0.024 nan 8.300 nan 0.000 0.445 272 G N 3.947 112.430 108.800 -0.529 0.000 2.502 272 G HA2 0.373 4.383 3.960 0.084 0.000 0.305 272 G HA3 0.373 4.383 3.960 0.084 0.000 0.305 272 G C -2.300 172.262 174.900 -0.563 0.000 1.190 272 G CA -0.438 44.059 45.100 -1.005 0.000 0.933 272 G HN 0.599 nan 8.290 nan 0.000 0.503 273 Y N -0.496 119.522 120.300 -0.469 0.000 2.421 273 Y HA 0.604 5.203 4.550 0.083 0.000 0.339 273 Y C -0.366 175.474 175.900 -0.100 0.000 0.996 273 Y CA -0.706 57.261 58.100 -0.221 0.000 1.046 273 Y CB 2.496 40.836 38.460 -0.200 0.000 1.226 273 Y HN 0.726 nan 8.280 nan 0.000 0.445 274 T N 4.191 118.444 114.554 -0.501 0.000 2.909 274 T HA 0.364 4.765 4.350 0.084 0.000 0.299 274 T C -0.411 174.011 174.700 -0.463 0.000 1.073 274 T CA -0.450 61.442 62.100 -0.346 0.000 0.999 274 T CB 1.520 70.296 68.868 -0.154 0.000 1.098 274 T HN 0.862 nan 8.240 nan 0.000 0.477 275 E N 1.568 121.623 120.200 -0.242 0.000 2.603 275 E HA 0.172 4.572 4.350 0.084 0.000 0.211 275 E C -0.782 175.775 176.600 -0.071 0.000 0.995 275 E CA -0.323 55.990 56.400 -0.144 0.000 0.990 275 E CB 0.561 30.238 29.700 -0.038 0.000 1.036 275 E HN 0.516 nan 8.360 nan 0.000 0.475 276 D N 1.600 121.957 120.400 -0.072 0.000 2.255 276 D HA 0.068 4.759 4.640 0.084 0.000 0.249 276 D C -0.151 176.122 176.300 -0.044 0.000 1.078 276 D CA -0.025 53.945 54.000 -0.050 0.000 0.896 276 D CB 0.980 41.747 40.800 -0.055 0.000 1.194 276 D HN -0.039 nan 8.370 nan 0.000 0.429 277 E N 1.652 121.834 120.200 -0.031 0.000 1.972 277 E HA 0.140 4.540 4.350 0.084 0.000 0.292 277 E C 0.231 176.807 176.600 -0.040 0.000 1.193 277 E CA -0.174 56.219 56.400 -0.011 0.000 1.228 277 E CB -0.239 29.459 29.700 -0.003 0.000 1.167 277 E HN 0.423 nan 8.360 nan 0.000 0.479 278 I N -1.287 119.230 120.570 -0.088 0.000 2.970 278 I HA 0.453 4.673 4.170 0.084 0.000 0.310 278 I C 0.365 176.304 176.117 -0.297 0.000 1.010 278 I CA -0.989 60.169 61.300 -0.236 0.000 1.228 278 I CB 0.845 38.605 38.000 -0.402 0.000 1.433 278 I HN -0.050 nan 8.210 nan 0.000 0.573 279 V N 0.144 119.804 119.914 -0.423 0.000 3.164 279 V HA 0.469 4.639 4.120 0.084 0.000 0.313 279 V C 1.180 176.848 176.094 -0.710 0.000 1.188 279 V CA 0.038 62.090 62.300 -0.414 0.000 1.058 279 V CB 0.917 32.663 31.823 -0.130 0.000 1.110 279 V HN 1.012 nan 8.190 nan 0.000 0.453 280 S N 0.668 116.119 115.700 -0.416 0.000 2.370 280 S HA -0.213 4.307 4.470 0.084 0.000 0.226 280 S C 1.915 176.365 174.600 -0.250 0.000 1.033 280 S CA 1.999 60.026 58.200 -0.288 0.000 1.011 280 S CB -1.218 62.015 63.200 0.055 0.000 0.852 280 S HN 1.771 nan 8.310 nan 0.000 0.457 281 S N 1.921 117.511 115.700 -0.184 0.000 2.442 281 S HA -0.113 4.407 4.470 0.084 0.000 0.236 281 S C 1.240 175.743 174.600 -0.162 0.000 1.007 281 S CA 1.068 59.185 58.200 -0.138 0.000 0.965 281 S CB -0.632 62.511 63.200 -0.095 0.000 0.773 281 S HN 0.510 nan 8.310 nan 0.000 0.504 282 D N 1.624 121.879 120.400 -0.242 0.000 2.312 282 D HA -0.010 4.681 4.640 0.084 0.000 0.211 282 D C 1.893 178.069 176.300 -0.206 0.000 0.964 282 D CA 1.181 55.044 54.000 -0.229 0.000 0.877 282 D CB 0.074 40.698 40.800 -0.292 0.000 0.924 282 D HN 0.619 nan 8.370 nan 0.000 0.515 283 V N -2.142 117.637 119.914 -0.226 0.000 3.621 283 V HA 0.151 4.322 4.120 0.084 0.000 0.285 283 V C 0.802 176.865 176.094 -0.053 0.000 1.346 283 V CA -0.325 61.904 62.300 -0.117 0.000 1.104 283 V CB -0.101 31.670 31.823 -0.086 0.000 0.913 283 V HN -0.235 nan 8.190 nan 0.000 0.432 284 V N 3.121 122.990 119.914 -0.075 0.000 2.509 284 V HA 0.484 4.654 4.120 0.084 0.000 0.297 284 V C 1.739 177.816 176.094 -0.029 0.000 1.014 284 V CA 1.487 63.757 62.300 -0.050 0.000 1.127 284 V CB -0.386 31.402 31.823 -0.059 0.000 0.925 284 V HN 0.967 nan 8.190 nan 0.000 0.480 285 G N 3.948 112.742 108.800 -0.011 0.000 2.176 285 G HA2 -0.274 3.736 3.960 0.084 0.000 0.253 285 G HA3 -0.274 3.736 3.960 0.084 0.000 0.253 285 G C 0.180 175.077 174.900 -0.004 0.000 0.979 285 G CA 0.286 45.383 45.100 -0.005 0.000 0.641 285 G HN 0.949 nan 8.290 nan 0.000 0.530 286 M N 0.333 119.940 119.600 0.011 0.000 2.226 286 M HA 0.643 5.173 4.480 0.084 0.000 0.324 286 M C 1.329 177.635 176.300 0.009 0.000 1.112 286 M CA 0.935 56.242 55.300 0.012 0.000 1.176 286 M CB 0.999 33.649 32.600 0.084 0.000 1.430 286 M HN 0.420 nan 8.290 nan 0.000 0.462 287 T N -2.040 112.461 114.554 -0.088 0.000 3.044 287 T HA 0.282 4.683 4.350 0.084 0.000 0.260 287 T C -0.043 174.618 174.700 -0.064 0.000 1.019 287 T CA -0.351 61.694 62.100 -0.091 0.000 0.921 287 T CB -0.553 68.227 68.868 -0.146 0.000 1.053 287 T HN 0.658 nan 8.240 nan 0.000 0.533 288 Y N 1.487 121.842 120.300 0.092 0.000 2.511 288 Y HA 0.424 5.022 4.550 0.080 0.000 0.332 288 Y C 2.001 178.000 175.900 0.165 0.000 1.177 288 Y CA -0.272 57.910 58.100 0.136 0.000 1.422 288 Y CB 0.686 39.241 38.460 0.159 0.000 1.271 288 Y HN 0.188 nan 8.280 nan 0.000 0.550 289 G N 1.132 110.138 108.800 0.344 0.000 2.443 289 G HA2 -0.090 3.920 3.960 0.084 0.000 0.219 289 G HA3 -0.090 3.920 3.960 0.084 0.000 0.219 289 G C 0.228 175.309 174.900 0.301 0.000 1.131 289 G CA 0.870 46.133 45.100 0.272 0.000 0.775 289 G HN 0.469 nan 8.290 nan 0.000 0.547 290 S N -1.325 114.604 115.700 0.380 0.000 2.543 290 S HA 0.515 5.035 4.470 0.084 0.000 0.271 290 S C -1.979 172.865 174.600 0.407 0.000 1.148 290 S CA -0.716 57.723 58.200 0.398 0.000 0.914 290 S CB 1.544 64.967 63.200 0.372 0.000 1.096 290 S HN 0.298 nan 8.310 nan 0.000 0.471 291 L N 5.413 126.841 121.223 0.343 0.000 2.353 291 L HA 0.635 5.025 4.340 0.084 0.000 0.270 291 L C -1.011 175.991 176.870 0.220 0.000 1.003 291 L CA -0.484 54.457 54.840 0.168 0.000 0.862 291 L CB 0.666 42.830 42.059 0.176 0.000 1.221 291 L HN 0.718 nan 8.230 nan 0.000 0.430 292 F N 4.216 124.151 119.950 -0.026 0.000 2.543 292 F HA 0.214 4.788 4.527 0.079 0.000 0.375 292 F C 0.476 176.223 175.800 -0.088 0.000 1.075 292 F CA 0.197 58.202 58.000 0.007 0.000 1.225 292 F CB 0.418 39.401 39.000 -0.029 0.000 1.099 292 F HN 0.554 nan 8.300 nan 0.000 0.561 293 D N 5.599 125.606 120.400 -0.656 0.000 2.467 293 D HA 0.287 4.977 4.640 0.084 0.000 0.220 293 D C 0.758 176.670 176.300 -0.647 0.000 1.103 293 D CA 0.058 53.795 54.000 -0.439 0.000 0.886 293 D CB 1.322 42.043 40.800 -0.131 0.000 1.025 293 D HN 0.690 nan 8.370 nan 0.000 0.514 294 A N 2.734 125.286 122.820 -0.447 0.000 2.070 294 A HA -0.163 4.207 4.320 0.084 0.000 0.220 294 A C 2.026 179.548 177.584 -0.103 0.000 1.159 294 A CA 1.947 53.894 52.037 -0.151 0.000 0.656 294 A CB -0.664 18.292 19.000 -0.073 0.000 0.800 294 A HN 0.617 nan 8.150 nan 0.000 0.453 295 T N -2.784 111.695 114.554 -0.125 0.000 3.007 295 T HA -0.092 4.309 4.350 0.084 0.000 0.270 295 T C 1.440 176.098 174.700 -0.070 0.000 1.107 295 T CA 1.433 63.495 62.100 -0.062 0.000 1.118 295 T CB -0.262 68.586 68.868 -0.033 0.000 0.889 295 T HN 0.631 nan 8.240 nan 0.000 0.506 296 Q N 0.696 120.415 119.800 -0.136 0.000 2.282 296 Q HA 0.159 4.550 4.340 0.084 0.000 0.206 296 Q C -0.057 175.871 176.000 -0.119 0.000 0.878 296 Q CA -0.072 55.648 55.803 -0.139 0.000 0.944 296 Q CB 0.545 29.158 28.738 -0.209 0.000 1.100 296 Q HN 0.413 nan 8.270 nan 0.000 0.509 297 T N 2.458 116.961 114.554 -0.085 0.000 2.870 297 T HA 0.199 4.599 4.350 0.084 0.000 0.300 297 T C 0.038 174.736 174.700 -0.003 0.000 0.989 297 T CA 0.134 62.230 62.100 -0.006 0.000 1.139 297 T CB 0.469 69.403 68.868 0.109 0.000 0.920 297 T HN 0.005 nan 8.240 nan 0.000 0.537 298 R N 2.128 122.623 120.500 -0.008 0.000 2.686 298 R HA 0.612 5.003 4.340 0.084 0.000 0.283 298 R C -1.478 174.810 176.300 -0.019 0.000 0.978 298 R CA -0.778 55.314 56.100 -0.014 0.000 0.897 298 R CB 2.059 32.346 30.300 -0.022 0.000 1.192 298 R HN 0.388 nan 8.270 nan 0.000 0.457 299 V N 3.543 123.445 119.914 -0.019 0.000 2.443 299 V HA 0.337 4.508 4.120 0.084 0.000 0.293 299 V C -0.363 175.718 176.094 -0.021 0.000 1.021 299 V CA -0.833 61.450 62.300 -0.029 0.000 0.848 299 V CB 1.606 33.408 31.823 -0.035 0.000 0.998 299 V HN 0.671 nan 8.190 nan 0.000 0.424 300 M N 5.310 124.897 119.600 -0.022 0.000 2.080 300 M HA 0.575 5.105 4.480 0.084 0.000 0.350 300 M C -0.372 175.919 176.300 -0.015 0.000 1.173 300 M CA 0.327 55.617 55.300 -0.016 0.000 1.052 300 M CB 1.053 33.644 32.600 -0.015 0.000 1.577 300 M HN 0.480 nan 8.290 nan 0.000 0.455 301 S N 4.140 119.834 115.700 -0.011 0.000 2.478 301 S HA 0.792 5.312 4.470 0.084 0.000 0.312 301 S C -1.146 173.451 174.600 -0.005 0.000 1.094 301 S CA -0.772 57.423 58.200 -0.008 0.000 1.081 301 S CB 1.416 64.612 63.200 -0.006 0.000 1.007 301 S HN 0.582 nan 8.310 nan 0.000 0.475 302 V N 3.285 123.196 119.914 -0.004 0.000 2.398 302 V HA 0.687 4.858 4.120 0.084 0.000 0.282 302 V C 0.905 176.998 176.094 -0.001 0.000 1.014 302 V CA 0.137 62.436 62.300 -0.003 0.000 0.838 302 V CB 0.314 32.135 31.823 -0.003 0.000 1.018 302 V HN 1.200 nan 8.190 nan 0.000 0.432 303 G N 4.575 113.375 108.800 -0.000 0.000 2.591 303 G HA2 -0.275 3.735 3.960 0.084 0.000 0.298 303 G HA3 -0.275 3.735 3.960 0.084 0.000 0.298 303 G C 0.442 175.343 174.900 0.002 0.000 1.195 303 G CA 0.674 45.775 45.100 0.001 0.000 0.989 303 G HN 0.590 nan 8.290 nan 0.000 0.551 304 D N 1.939 122.340 120.400 0.003 0.000 2.339 304 D HA 0.104 4.795 4.640 0.084 0.000 0.217 304 D C 1.113 177.415 176.300 0.003 0.000 1.050 304 D CA 0.381 54.384 54.000 0.004 0.000 0.856 304 D CB 0.155 40.958 40.800 0.005 0.000 0.922 304 D HN 0.311 nan 8.370 nan 0.000 0.518 305 R N 1.067 121.567 120.500 0.000 0.000 2.338 305 R HA 0.404 4.794 4.340 0.084 0.000 0.317 305 R C -0.016 176.281 176.300 -0.006 0.000 0.968 305 R CA -0.335 55.764 56.100 -0.002 0.000 0.849 305 R CB 1.727 32.026 30.300 -0.002 0.000 1.128 305 R HN -0.015 nan 8.270 nan 0.000 0.448 306 Q N 2.795 122.589 119.800 -0.009 0.000 2.365 306 Q HA 0.483 4.873 4.340 0.084 0.000 0.269 306 Q C -0.944 175.043 176.000 -0.022 0.000 1.061 306 Q CA -0.797 54.996 55.803 -0.017 0.000 0.816 306 Q CB 2.864 31.587 28.738 -0.024 0.000 1.325 306 Q HN 0.353 nan 8.270 nan 0.000 0.446 307 L N 2.011 123.219 121.223 -0.025 0.000 2.341 307 L HA 0.623 5.013 4.340 0.084 0.000 0.278 307 L C -0.882 175.965 176.870 -0.038 0.000 1.005 307 L CA -1.012 53.812 54.840 -0.028 0.000 0.818 307 L CB 1.940 43.986 42.059 -0.021 0.000 1.259 307 L HN 0.316 nan 8.230 nan 0.000 0.418 308 V N 3.538 123.423 119.914 -0.048 0.000 2.495 308 V HA 0.501 4.671 4.120 0.084 0.000 0.298 308 V C -0.182 175.890 176.094 -0.036 0.000 1.031 308 V CA -0.747 61.517 62.300 -0.060 0.000 0.871 308 V CB 1.903 33.657 31.823 -0.115 0.000 0.988 308 V HN 0.567 nan 8.190 nan 0.000 0.432 309 K N 4.510 124.895 120.400 -0.025 0.000 2.397 309 K HA 0.776 5.147 4.320 0.084 0.000 0.253 309 K C -1.322 175.276 176.600 -0.003 0.000 0.932 309 K CA -0.336 55.941 56.287 -0.018 0.000 0.795 309 K CB 2.121 34.603 32.500 -0.030 0.000 1.159 309 K HN 0.645 nan 8.250 nan 0.000 0.424 310 V N -0.706 119.213 119.914 0.009 0.000 3.130 310 V HA 0.978 5.149 4.120 0.084 0.000 0.310 310 V C -1.093 174.949 176.094 -0.087 0.000 1.158 310 V CA -1.042 61.269 62.300 0.018 0.000 1.029 310 V CB 1.622 33.610 31.823 0.275 0.000 1.057 310 V HN 0.877 nan 8.190 nan 0.000 0.436 311 A N 1.249 123.914 122.820 -0.257 0.000 2.455 311 A HA 1.039 5.409 4.320 0.084 0.000 0.300 311 A C -0.410 176.940 177.584 -0.391 0.000 1.040 311 A CA -0.197 51.654 52.037 -0.310 0.000 0.697 311 A CB 1.673 20.438 19.000 -0.393 0.000 1.265 311 A HN 2.491 nan 8.150 nan 0.000 0.407 312 A N 1.062 123.749 122.820 -0.221 0.000 2.393 312 A HA 0.711 5.082 4.320 0.084 0.000 0.306 312 A C -1.229 176.338 177.584 -0.028 0.000 1.050 312 A CA -0.475 51.526 52.037 -0.061 0.000 0.724 312 A CB 0.553 19.684 19.000 0.218 0.000 1.248 312 A HN 0.846 nan 8.150 nan 0.000 0.424 313 W N 1.115 122.489 121.300 0.123 0.000 2.237 313 W HA 0.561 5.272 4.660 0.086 0.000 0.335 313 W C -0.194 176.521 176.519 0.326 0.000 1.230 313 W CA 0.593 58.033 57.345 0.158 0.000 1.253 313 W CB 0.770 30.259 29.460 0.049 0.000 1.129 313 W HN 0.682 nan 8.180 nan 0.000 0.590 314 Y N -0.678 119.799 120.300 0.296 0.000 2.519 314 Y HA 0.311 4.881 4.550 0.035 0.000 0.336 314 Y C -1.118 174.865 175.900 0.138 0.000 1.089 314 Y CA -2.538 55.687 58.100 0.207 0.000 1.025 314 Y CB 0.604 39.163 38.460 0.166 0.000 1.318 314 Y HN 0.308 nan 8.280 nan 0.000 0.452 315 D N 2.611 123.100 120.400 0.147 0.000 2.374 315 D HA 0.084 4.774 4.640 0.084 0.000 0.240 315 D C 0.693 177.036 176.300 0.071 0.000 1.229 315 D CA 0.174 54.184 54.000 0.016 0.000 0.895 315 D CB 0.205 41.032 40.800 0.045 0.000 1.046 315 D HN 0.824 nan 8.370 nan 0.000 0.498 316 N N 2.943 121.578 118.700 -0.110 0.000 2.247 316 N HA -0.252 4.538 4.740 0.084 0.000 0.189 316 N C 1.029 176.636 175.510 0.161 0.000 1.009 316 N CA 1.259 54.353 53.050 0.073 0.000 0.872 316 N CB 0.051 38.458 38.487 -0.135 0.000 0.980 316 N HN 0.497 nan 8.380 nan 0.000 0.436 317 E N -0.271 119.981 120.200 0.086 0.000 2.012 317 E HA -0.065 4.336 4.350 0.084 0.000 0.192 317 E C 1.771 178.461 176.600 0.150 0.000 0.977 317 E CA 1.091 57.555 56.400 0.107 0.000 0.832 317 E CB -0.145 29.578 29.700 0.038 0.000 0.790 317 E HN 0.232 nan 8.360 nan 0.000 0.466 318 M N 0.809 120.469 119.600 0.100 0.000 2.254 318 M HA -0.045 4.486 4.480 0.084 0.000 0.265 318 M C 2.102 178.467 176.300 0.110 0.000 1.066 318 M CA 1.356 56.708 55.300 0.086 0.000 1.123 318 M CB 0.030 32.658 32.600 0.046 0.000 1.388 318 M HN -0.083 nan 8.290 nan 0.000 0.425 319 S N -0.759 115.040 115.700 0.164 0.000 2.356 319 S HA -0.184 4.336 4.470 0.084 0.000 0.223 319 S C 1.804 176.526 174.600 0.203 0.000 1.032 319 S CA 1.528 59.851 58.200 0.205 0.000 1.005 319 S CB -0.704 62.680 63.200 0.306 0.000 0.867 319 S HN 0.664 nan 8.310 nan 0.000 0.449 320 Y N 2.424 122.812 120.300 0.147 0.000 2.200 320 Y HA -0.140 4.478 4.550 0.114 0.000 0.290 320 Y C 2.550 178.498 175.900 0.081 0.000 1.137 320 Y CA 1.667 59.841 58.100 0.124 0.000 1.163 320 Y CB -0.879 37.668 38.460 0.145 0.000 0.988 320 Y HN 0.154 nan 8.280 nan 0.000 0.518 321 T N 0.696 115.298 114.554 0.080 0.000 2.708 321 T HA -0.216 4.184 4.350 0.084 0.000 0.266 321 T C 2.124 176.763 174.700 -0.101 0.000 1.037 321 T CA 1.552 63.644 62.100 -0.012 0.000 1.146 321 T CB -0.799 68.113 68.868 0.073 0.000 0.865 321 T HN 0.492 nan 8.240 nan 0.000 0.435 322 A N 1.445 124.227 122.820 -0.064 0.000 1.908 322 A HA -0.167 4.204 4.320 0.084 0.000 0.218 322 A C 2.390 179.875 177.584 -0.165 0.000 1.181 322 A CA 1.288 53.267 52.037 -0.097 0.000 0.627 322 A CB -0.544 18.421 19.000 -0.059 0.000 0.818 322 A HN 0.360 nan 8.150 nan 0.000 0.445 323 Q N -1.009 118.696 119.800 -0.159 0.000 2.084 323 Q HA -0.157 4.234 4.340 0.084 0.000 0.202 323 Q C 2.154 178.000 176.000 -0.256 0.000 0.978 323 Q CA 1.462 57.160 55.803 -0.175 0.000 0.844 323 Q CB -0.581 28.094 28.738 -0.104 0.000 0.898 323 Q HN 0.602 nan 8.270 nan 0.000 0.426 324 L N 0.254 121.254 121.223 -0.372 0.000 2.046 324 L HA -0.148 4.242 4.340 0.084 0.000 0.208 324 L C 2.233 178.988 176.870 -0.192 0.000 1.077 324 L CA 1.273 55.923 54.840 -0.318 0.000 0.747 324 L CB -0.426 41.399 42.059 -0.390 0.000 0.896 324 L HN -0.052 nan 8.230 nan 0.000 0.432 325 V N -0.473 119.326 119.914 -0.192 0.000 2.427 325 V HA -0.233 3.937 4.120 0.084 0.000 0.248 325 V C 2.658 178.608 176.094 -0.239 0.000 1.051 325 V CA 1.764 63.963 62.300 -0.168 0.000 1.048 325 V CB -0.663 31.077 31.823 -0.138 0.000 0.666 325 V HN 0.433 nan 8.190 nan 0.000 0.456 326 R N -0.239 120.031 120.500 -0.385 0.000 2.081 326 R HA -0.142 4.248 4.340 0.084 0.000 0.235 326 R C 2.425 178.364 176.300 -0.601 0.000 1.131 326 R CA 1.973 57.625 56.100 -0.746 0.000 0.960 326 R CB -0.679 28.823 30.300 -1.331 0.000 0.856 326 R HN 0.467 nan 8.270 nan 0.000 0.436 327 T N 1.716 116.119 114.554 -0.252 0.000 2.777 327 T HA -0.103 4.298 4.350 0.084 0.000 0.266 327 T C 1.698 176.448 174.700 0.084 0.000 1.040 327 T CA 0.977 63.138 62.100 0.103 0.000 1.141 327 T CB -0.200 68.746 68.868 0.130 0.000 0.868 327 T HN 0.093 nan 8.240 nan 0.000 0.444 328 L N 1.864 123.076 121.223 -0.018 0.000 2.013 328 L HA -0.039 4.351 4.340 0.084 0.000 0.212 328 L C 2.552 179.417 176.870 -0.009 0.000 1.073 328 L CA 2.198 57.027 54.840 -0.019 0.000 0.753 328 L CB -1.157 40.867 42.059 -0.059 0.000 0.890 328 L HN 0.210 nan 8.230 nan 0.000 0.432 329 A N -1.704 121.094 122.820 -0.037 0.000 1.933 329 A HA -0.259 4.111 4.320 0.084 0.000 0.218 329 A C 2.308 179.924 177.584 0.054 0.000 1.175 329 A CA 1.745 53.768 52.037 -0.023 0.000 0.628 329 A CB -1.181 17.777 19.000 -0.070 0.000 0.814 329 A HN 0.662 nan 8.150 nan 0.000 0.444 330 Y N -0.331 119.976 120.300 0.011 0.000 2.200 330 Y HA -0.093 4.508 4.550 0.086 0.000 0.290 330 Y C 2.031 177.982 175.900 0.084 0.000 1.137 330 Y CA 1.645 59.809 58.100 0.107 0.000 1.163 330 Y CB -0.233 38.394 38.460 0.278 0.000 0.988 330 Y HN 0.254 nan 8.280 nan 0.000 0.518 331 L N 0.406 121.720 121.223 0.151 0.000 2.046 331 L HA -0.122 4.268 4.340 0.084 0.000 0.208 331 L C 2.385 179.235 176.870 -0.032 0.000 1.077 331 L CA 2.194 57.069 54.840 0.060 0.000 0.747 331 L CB -1.094 41.018 42.059 0.089 0.000 0.896 331 L HN 0.235 nan 8.230 nan 0.000 0.432 332 A N -0.884 121.916 122.820 -0.034 0.000 1.930 332 A HA -0.205 4.166 4.320 0.084 0.000 0.217 332 A C 2.210 179.747 177.584 -0.079 0.000 1.175 332 A CA 1.426 53.431 52.037 -0.053 0.000 0.627 332 A CB -0.647 18.324 19.000 -0.049 0.000 0.815 332 A HN 0.556 nan 8.150 nan 0.000 0.443 333 E N 0.451 120.585 120.200 -0.109 0.000 2.118 333 E HA -0.155 4.245 4.350 0.084 0.000 0.195 333 E C 1.675 178.170 176.600 -0.175 0.000 0.992 333 E CA 1.349 57.664 56.400 -0.141 0.000 0.804 333 E CB -0.469 29.129 29.700 -0.170 0.000 0.741 333 E HN 0.606 nan 8.360 nan 0.000 0.458 334 L N -0.189 120.895 121.223 -0.231 0.000 2.201 334 L HA 0.006 4.396 4.340 0.084 0.000 0.212 334 L C 1.020 177.830 176.870 -0.100 0.000 1.105 334 L CA 0.788 55.513 54.840 -0.192 0.000 0.775 334 L CB 0.026 41.965 42.059 -0.199 0.000 0.913 334 L HN -0.042 nan 8.230 nan 0.000 0.440 335 S N -0.072 115.581 115.700 -0.079 0.000 2.694 335 S HA 0.205 4.726 4.470 0.084 0.000 0.211 335 S C 0.340 174.913 174.600 -0.045 0.000 1.328 335 S CA -0.436 57.734 58.200 -0.050 0.000 1.236 335 S CB 0.007 63.185 63.200 -0.036 0.000 1.121 335 S HN 0.160 nan 8.310 nan 0.000 0.517 336 K N 0.000 120.371 120.400 -0.049 0.000 2.780 336 K HA 0.000 4.370 4.320 0.084 0.000 0.191 336 K CA 0.000 56.263 56.287 -0.039 0.000 0.838 336 K CB 0.000 32.477 32.500 -0.039 0.000 1.064 336 K HN 0.000 nan 8.250 nan 0.000 0.543