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 2dzt_1_B DATA FIRST_RESID 1 DATA SEQUENCE MFKDGSLIPY LTAGDPDKQS TLNFLLALDE YAGAIELGIP FSDPIADGKT DATA SEQUENCE IQESHYRALK NGFKLREAFW IVKEFRRHSS TPIVLMTYYN PIYRAGVRNF DATA SEQUENCE LAEAKASGVA GILVVDLPVF HAKEFTEIAR EEGIKTVFLA APNTPDERLK DATA SEQUENCE VIDDMTTGFV YLVSLYGTTX XXEEIPKTAY DLLRRAKRIC RNKVAVGFGV DATA SEQUENCE SKREHVVSLL KEGANGVVVG SALVKIIGEK GREATEFLKK KVEELLGI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.226 176.300 -0.124 0.000 1.140 1 M CA 0.000 55.228 55.300 -0.120 0.000 0.988 1 M CB 0.000 32.702 32.600 0.169 0.000 1.302 2 F N -0.456 119.458 119.950 -0.059 0.000 2.629 2 F HA 0.774 5.300 4.527 -0.001 0.000 0.316 2 F C -0.440 175.327 175.800 -0.055 0.000 1.081 2 F CA -1.532 56.425 58.000 -0.072 0.000 0.954 2 F CB 0.569 39.483 39.000 -0.144 0.000 1.337 2 F HN -0.296 nan 8.300 nan 0.000 0.474 3 K N 0.991 121.526 120.400 0.225 0.000 2.319 3 K HA 0.139 4.458 4.320 -0.001 0.000 0.265 3 K C -0.860 175.883 176.600 0.239 0.000 1.000 3 K CA -0.435 55.940 56.287 0.146 0.000 0.943 3 K CB 0.228 32.790 32.500 0.103 0.000 0.950 3 K HN 0.506 nan 8.250 nan 0.000 0.485 4 D N 0.409 120.892 120.400 0.138 0.000 2.414 4 D HA 0.115 4.755 4.640 -0.001 0.000 0.242 4 D C 1.197 177.558 176.300 0.102 0.000 1.129 4 D CA 1.130 55.213 54.000 0.139 0.000 0.885 4 D CB 0.975 41.822 40.800 0.078 0.000 1.198 4 D HN 0.759 nan 8.370 nan 0.000 0.437 5 G N 1.251 110.097 108.800 0.078 0.000 2.157 5 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.248 5 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.248 5 G C 0.439 175.337 174.900 -0.002 0.000 0.979 5 G CA 0.197 45.317 45.100 0.032 0.000 0.650 5 G HN 0.499 nan 8.290 nan 0.000 0.529 6 S N -0.173 115.512 115.700 -0.024 0.000 2.564 6 S HA 0.547 5.017 4.470 -0.001 0.000 0.278 6 S C 0.285 174.753 174.600 -0.221 0.000 1.333 6 S CA -0.186 57.944 58.200 -0.117 0.000 1.048 6 S CB 1.600 64.697 63.200 -0.172 0.000 0.900 6 S HN 0.716 nan 8.310 nan 0.000 0.505 7 L N 4.525 125.657 121.223 -0.151 0.000 2.295 7 L HA 0.602 4.941 4.340 -0.001 0.000 0.285 7 L C -1.263 175.500 176.870 -0.179 0.000 1.035 7 L CA -0.516 54.238 54.840 -0.144 0.000 0.806 7 L CB 0.539 42.562 42.059 -0.061 0.000 1.214 7 L HN 0.605 nan 8.230 nan 0.000 0.426 8 I N 6.835 127.273 120.570 -0.222 0.000 2.405 8 I HA 0.347 4.517 4.170 -0.001 0.000 0.280 8 I C -2.227 173.833 176.117 -0.095 0.000 1.027 8 I CA -1.998 59.174 61.300 -0.213 0.000 1.161 8 I CB 1.358 39.129 38.000 -0.382 0.000 1.300 8 I HN 0.443 nan 8.210 nan 0.000 0.463 9 P HA 0.007 nan 4.420 nan 0.000 0.268 9 P C -1.341 175.966 177.300 0.012 0.000 1.205 9 P CA 0.142 63.239 63.100 -0.005 0.000 0.771 9 P CB 0.347 32.043 31.700 -0.007 0.000 0.858 10 Y N 3.670 123.951 120.300 -0.032 0.000 2.364 10 Y HA 0.665 5.215 4.550 -0.001 0.000 0.340 10 Y C -1.591 174.309 175.900 0.000 0.000 0.975 10 Y CA -0.722 57.369 58.100 -0.015 0.000 1.089 10 Y CB 1.059 39.527 38.460 0.014 0.000 1.192 10 Y HN 0.194 nan 8.280 nan 0.000 0.454 11 L N 4.829 125.433 121.223 -1.033 0.000 2.409 11 L HA 0.493 4.832 4.340 -0.001 0.000 0.262 11 L C -0.679 175.699 176.870 -0.821 0.000 0.992 11 L CA -1.048 53.408 54.840 -0.639 0.000 0.817 11 L CB 2.767 44.685 42.059 -0.236 0.000 1.350 11 L HN 0.585 nan 8.230 nan 0.000 0.411 12 T N 1.669 116.016 114.554 -0.345 0.000 2.771 12 T HA 0.451 4.800 4.350 -0.001 0.000 0.291 12 T C 0.248 174.835 174.700 -0.189 0.000 0.954 12 T CA -0.386 61.585 62.100 -0.216 0.000 1.045 12 T CB 1.375 70.229 68.868 -0.023 0.000 0.917 12 T HN 0.621 nan 8.240 nan 0.000 0.484 13 A N 2.493 125.155 122.820 -0.263 0.000 2.524 13 A HA 0.515 4.835 4.320 -0.001 0.000 0.250 13 A C 1.518 178.989 177.584 -0.187 0.000 1.078 13 A CA 0.302 52.231 52.037 -0.180 0.000 0.761 13 A CB -0.808 18.093 19.000 -0.164 0.000 1.012 13 A HN 1.560 nan 8.150 nan 0.000 0.500 14 G N 1.859 110.693 108.800 0.056 0.000 2.132 14 G HA2 -0.182 3.777 3.960 -0.001 0.000 0.234 14 G HA3 -0.182 3.777 3.960 -0.001 0.000 0.234 14 G C -0.175 174.773 174.900 0.079 0.000 0.989 14 G CA 0.433 45.622 45.100 0.149 0.000 0.676 14 G HN 1.123 nan 8.290 nan 0.000 0.522 15 D N 0.279 120.719 120.400 0.067 0.000 2.454 15 D HA 0.516 5.155 4.640 -0.001 0.000 0.225 15 D C -0.463 175.964 176.300 0.212 0.000 1.081 15 D CA -2.042 52.023 54.000 0.108 0.000 0.864 15 D CB 1.528 42.379 40.800 0.084 0.000 1.040 15 D HN 0.122 nan 8.370 nan 0.000 0.517 16 P HA 0.090 nan 4.420 nan 0.000 0.235 16 P C -0.743 176.601 177.300 0.073 0.000 1.177 16 P CA 0.324 63.490 63.100 0.109 0.000 0.785 16 P CB 0.438 32.204 31.700 0.111 0.000 0.885 17 D N -2.192 118.237 120.400 0.047 0.000 2.639 17 D HA 0.126 4.765 4.640 -0.001 0.000 0.271 17 D C 0.915 177.222 176.300 0.011 0.000 1.254 17 D CA -0.948 53.066 54.000 0.023 0.000 0.810 17 D CB 0.726 41.518 40.800 -0.013 0.000 1.351 17 D HN -0.237 nan 8.370 nan 0.000 0.427 18 K N -0.347 120.061 120.400 0.013 0.000 2.211 18 K HA -0.224 4.095 4.320 -0.001 0.000 0.203 18 K C 1.599 178.268 176.600 0.115 0.000 1.050 18 K CA 1.210 57.539 56.287 0.071 0.000 0.945 18 K CB -0.021 32.488 32.500 0.014 0.000 0.732 18 K HN 0.318 nan 8.250 nan 0.000 0.451 19 Q N 1.509 121.318 119.800 0.015 0.000 2.083 19 Q HA -0.011 4.329 4.340 -0.001 0.000 0.198 19 Q C 1.869 177.820 176.000 -0.082 0.000 0.969 19 Q CA 2.012 57.859 55.803 0.073 0.000 0.838 19 Q CB -0.163 28.585 28.738 0.018 0.000 0.900 19 Q HN 0.382 nan 8.270 nan 0.000 0.436 20 S N -0.396 115.166 115.700 -0.230 0.000 2.368 20 S HA -0.133 4.336 4.470 -0.001 0.000 0.225 20 S C 1.899 175.885 174.600 -1.023 0.000 1.030 20 S CA 1.501 59.322 58.200 -0.630 0.000 0.999 20 S CB -0.623 62.238 63.200 -0.565 0.000 0.844 20 S HN 0.537 nan 8.310 nan 0.000 0.459 21 T N 2.900 117.164 114.554 -0.483 0.000 2.684 21 T HA -0.111 4.239 4.350 -0.001 0.000 0.267 21 T C 1.778 176.397 174.700 -0.134 0.000 1.036 21 T CA 1.368 63.348 62.100 -0.200 0.000 1.148 21 T CB -0.553 68.318 68.868 0.005 0.000 0.863 21 T HN 0.210 nan 8.240 nan 0.000 0.436 22 L N 1.733 122.920 121.223 -0.059 0.000 2.042 22 L HA -0.098 4.241 4.340 -0.001 0.000 0.210 22 L C 1.859 178.706 176.870 -0.040 0.000 1.076 22 L CA 1.787 56.626 54.840 -0.002 0.000 0.749 22 L CB -1.000 41.105 42.059 0.077 0.000 0.893 22 L HN 0.292 nan 8.230 nan 0.000 0.432 23 N N -1.481 117.133 118.700 -0.143 0.000 2.120 23 N HA -0.198 4.542 4.740 -0.001 0.000 0.188 23 N C 1.710 177.251 175.510 0.052 0.000 1.024 23 N CA 1.334 54.324 53.050 -0.100 0.000 0.852 23 N CB -0.235 38.142 38.487 -0.183 0.000 1.003 23 N HN 0.245 nan 8.380 nan 0.000 0.424 24 F N 1.467 121.440 119.950 0.037 0.000 2.134 24 F HA -0.066 4.461 4.527 -0.001 0.000 0.299 24 F C 2.141 177.953 175.800 0.019 0.000 1.097 24 F CA 0.618 58.636 58.000 0.030 0.000 1.264 24 F CB -1.066 37.943 39.000 0.014 0.000 1.001 24 F HN 0.011 nan 8.300 nan 0.000 0.479 25 L N -0.481 120.840 121.223 0.162 0.000 2.012 25 L HA -0.240 4.100 4.340 -0.001 0.000 0.210 25 L C 2.480 179.481 176.870 0.219 0.000 1.073 25 L CA 1.255 56.120 54.840 0.043 0.000 0.748 25 L CB -0.855 41.067 42.059 -0.228 0.000 0.891 25 L HN 0.164 nan 8.230 nan 0.000 0.431 26 L N -0.518 120.837 121.223 0.220 0.000 2.131 26 L HA -0.179 4.161 4.340 -0.001 0.000 0.210 26 L C 2.759 179.688 176.870 0.099 0.000 1.092 26 L CA 1.067 56.001 54.840 0.157 0.000 0.759 26 L CB -0.680 41.369 42.059 -0.016 0.000 0.903 26 L HN 0.249 nan 8.230 nan 0.000 0.435 27 A N -0.341 122.550 122.820 0.118 0.000 2.016 27 A HA 0.004 4.324 4.320 -0.001 0.000 0.217 27 A C 2.093 179.744 177.584 0.112 0.000 1.162 27 A CA 0.917 53.018 52.037 0.106 0.000 0.662 27 A CB -0.259 18.833 19.000 0.153 0.000 0.812 27 A HN 0.397 nan 8.150 nan 0.000 0.450 28 L N -1.139 120.174 121.223 0.150 0.000 2.554 28 L HA 0.042 4.381 4.340 -0.001 0.000 0.225 28 L C 1.817 178.757 176.870 0.116 0.000 1.104 28 L CA 0.475 55.435 54.840 0.199 0.000 0.866 28 L CB -0.189 41.982 42.059 0.187 0.000 1.047 28 L HN 0.256 nan 8.230 nan 0.000 0.468 29 D N 1.660 122.121 120.400 0.102 0.000 2.172 29 D HA -0.287 4.352 4.640 -0.001 0.000 0.196 29 D C 1.986 178.274 176.300 -0.019 0.000 0.999 29 D CA 1.697 55.769 54.000 0.119 0.000 0.856 29 D CB 0.213 41.127 40.800 0.190 0.000 0.934 29 D HN 0.555 nan 8.370 nan 0.000 0.453 30 E N -1.431 118.643 120.200 -0.210 0.000 2.401 30 E HA -0.203 4.146 4.350 -0.001 0.000 0.199 30 E C 1.035 177.440 176.600 -0.325 0.000 1.023 30 E CA 0.923 57.122 56.400 -0.335 0.000 0.859 30 E CB -0.447 28.945 29.700 -0.512 0.000 0.780 30 E HN 0.535 nan 8.360 nan 0.000 0.523 31 Y N 0.280 120.597 120.300 0.028 0.000 2.445 31 Y HA 0.447 4.997 4.550 -0.001 0.000 0.247 31 Y C 0.945 176.846 175.900 0.001 0.000 1.129 31 Y CA -0.419 57.688 58.100 0.011 0.000 1.251 31 Y CB 0.737 39.200 38.460 0.005 0.000 1.176 31 Y HN 0.071 nan 8.280 nan 0.000 0.522 32 A N 0.648 123.545 122.820 0.129 0.000 2.331 32 A HA 0.567 4.886 4.320 -0.001 0.000 0.283 32 A C 1.410 179.023 177.584 0.048 0.000 1.142 32 A CA 0.249 52.329 52.037 0.072 0.000 0.812 32 A CB 0.474 19.516 19.000 0.071 0.000 1.074 32 A HN 0.461 nan 8.150 nan 0.000 0.497 33 G N 0.719 109.518 108.800 -0.001 0.000 2.595 33 G HA2 0.479 4.438 3.960 -0.001 0.000 0.213 33 G HA3 0.479 4.438 3.960 -0.001 0.000 0.213 33 G C 0.479 175.418 174.900 0.065 0.000 1.141 33 G CA 1.106 46.223 45.100 0.028 0.000 0.806 33 G HN 1.665 nan 8.290 nan 0.000 0.530 34 A N -1.038 121.780 122.820 -0.003 0.000 2.540 34 A HA 0.715 5.034 4.320 -0.001 0.000 0.291 34 A C -1.982 175.592 177.584 -0.017 0.000 1.083 34 A CA -0.608 51.452 52.037 0.039 0.000 0.650 34 A CB 0.658 19.707 19.000 0.083 0.000 1.292 34 A HN 0.181 nan 8.150 nan 0.000 0.435 35 I N 0.461 121.031 120.570 0.001 0.000 2.607 35 I HA 0.336 4.506 4.170 -0.001 0.000 0.290 35 I C -0.703 175.393 176.117 -0.035 0.000 1.129 35 I CA -0.240 61.026 61.300 -0.056 0.000 1.042 35 I CB 2.357 40.268 38.000 -0.149 0.000 1.242 35 I HN 0.704 nan 8.210 nan 0.000 0.421 36 E N 5.323 125.502 120.200 -0.035 0.000 2.134 36 E HA 0.403 4.753 4.350 -0.001 0.000 0.278 36 E C -1.252 175.267 176.600 -0.136 0.000 0.959 36 E CA -0.806 55.603 56.400 0.015 0.000 0.783 36 E CB 2.410 32.212 29.700 0.169 0.000 1.095 36 E HN 0.221 nan 8.360 nan 0.000 0.399 37 L N 3.107 124.267 121.223 -0.106 0.000 2.294 37 L HA 0.451 4.790 4.340 -0.001 0.000 0.283 37 L C -0.110 176.700 176.870 -0.100 0.000 1.015 37 L CA -0.198 54.526 54.840 -0.194 0.000 0.831 37 L CB 1.295 43.278 42.059 -0.126 0.000 1.217 37 L HN 0.503 nan 8.230 nan 0.000 0.420 38 G N 5.932 114.622 108.800 -0.183 0.000 2.353 38 G HA2 0.464 4.423 3.960 -0.001 0.000 0.284 38 G HA3 0.464 4.423 3.960 -0.001 0.000 0.284 38 G C -0.349 174.471 174.900 -0.134 0.000 1.172 38 G CA -0.555 44.582 45.100 0.061 0.000 0.854 38 G HN 0.636 nan 8.290 nan 0.000 0.485 39 I N 4.679 125.199 120.570 -0.083 0.000 2.337 39 I HA 0.182 4.351 4.170 -0.001 0.000 0.291 39 I C -1.613 174.311 176.117 -0.322 0.000 1.046 39 I CA -1.839 59.340 61.300 -0.201 0.000 1.324 39 I CB 1.717 39.736 38.000 0.032 0.000 1.409 39 I HN 0.302 nan 8.210 nan 0.000 0.494 40 P HA 0.046 nan 4.420 nan 0.000 0.268 40 P C -1.032 176.239 177.300 -0.049 0.000 1.205 40 P CA 0.188 62.883 63.100 -0.675 0.000 0.771 40 P CB 0.841 32.169 31.700 -0.620 0.000 0.858 41 F N 1.753 121.709 119.950 0.010 0.000 2.588 41 F HA 0.258 4.784 4.527 -0.001 0.000 0.310 41 F C 1.480 177.309 175.800 0.048 0.000 1.082 41 F CA -0.562 57.453 58.000 0.024 0.000 0.929 41 F CB 1.744 40.663 39.000 -0.135 0.000 1.254 41 F HN 0.343 nan 8.300 nan 0.000 0.455 42 S N 1.047 116.293 115.700 -0.756 0.000 2.383 42 S HA -0.155 4.314 4.470 -0.001 0.000 0.229 42 S C 0.121 174.441 174.600 -0.466 0.000 1.030 42 S CA 1.715 59.593 58.200 -0.536 0.000 1.002 42 S CB -0.459 62.406 63.200 -0.559 0.000 0.829 42 S HN 0.642 nan 8.310 nan 0.000 0.467 43 D N 2.122 122.033 120.400 -0.815 0.000 2.607 43 D HA 0.298 4.938 4.640 -0.001 0.000 0.318 43 D C -2.672 173.532 176.300 -0.160 0.000 1.212 43 D CA -1.360 52.459 54.000 -0.302 0.000 0.861 43 D CB 1.284 41.962 40.800 -0.203 0.000 1.064 43 D HN 0.292 nan 8.370 nan 0.000 0.500 44 P HA 0.051 nan 4.420 nan 0.000 0.225 44 P C 1.109 178.382 177.300 -0.045 0.000 1.768 44 P CA -0.101 62.785 63.100 -0.357 0.000 0.943 44 P CB -0.543 30.873 31.700 -0.472 0.000 1.936 45 I N -2.682 117.918 120.570 0.050 0.000 3.164 45 I HA -0.047 4.123 4.170 -0.001 0.000 0.278 45 I C 1.350 177.523 176.117 0.093 0.000 1.320 45 I CA 0.897 62.242 61.300 0.075 0.000 1.422 45 I CB -0.367 37.680 38.000 0.078 0.000 1.066 45 I HN -0.026 nan 8.210 nan 0.000 0.503 46 A N 0.010 122.941 122.820 0.185 0.000 2.267 46 A HA 0.190 4.509 4.320 -0.001 0.000 0.213 46 A C 0.679 178.270 177.584 0.011 0.000 1.192 46 A CA -0.054 52.033 52.037 0.084 0.000 0.851 46 A CB -0.158 18.884 19.000 0.069 0.000 0.881 46 A HN 0.415 nan 8.150 nan 0.000 0.494 47 D N -0.269 120.134 120.400 0.005 0.000 2.332 47 D HA 0.435 5.075 4.640 -0.001 0.000 0.252 47 D C 0.409 176.648 176.300 -0.102 0.000 1.050 47 D CA 0.129 54.078 54.000 -0.084 0.000 0.970 47 D CB 1.533 42.235 40.800 -0.164 0.000 1.141 47 D HN 0.187 nan 8.370 nan 0.000 0.485 48 G N 0.060 108.794 108.800 -0.111 0.000 2.572 48 G HA2 0.048 4.007 3.960 -0.001 0.000 0.261 48 G HA3 0.048 4.007 3.960 -0.001 0.000 0.261 48 G C 0.952 175.794 174.900 -0.097 0.000 1.197 48 G CA -0.252 44.793 45.100 -0.091 0.000 0.870 48 G HN 0.445 nan 8.290 nan 0.000 0.548 49 K N -0.472 119.889 120.400 -0.066 0.000 2.052 49 K HA -0.203 4.117 4.320 -0.001 0.000 0.215 49 K C 2.553 179.111 176.600 -0.070 0.000 1.053 49 K CA 2.407 58.664 56.287 -0.050 0.000 0.934 49 K CB -0.444 32.045 32.500 -0.019 0.000 0.717 49 K HN 0.503 nan 8.250 nan 0.000 0.450 50 T N 1.258 115.780 114.554 -0.054 0.000 2.684 50 T HA -0.151 4.199 4.350 -0.001 0.000 0.267 50 T C 1.849 176.510 174.700 -0.065 0.000 1.036 50 T CA 1.744 63.819 62.100 -0.043 0.000 1.148 50 T CB -0.171 68.686 68.868 -0.018 0.000 0.863 50 T HN 0.227 nan 8.240 nan 0.000 0.436 51 I N 0.825 121.340 120.570 -0.091 0.000 2.439 51 I HA -0.142 4.027 4.170 -0.001 0.000 0.251 51 I C 2.789 178.753 176.117 -0.254 0.000 1.139 51 I CA 1.054 62.301 61.300 -0.088 0.000 1.438 51 I CB -0.390 37.531 38.000 -0.131 0.000 1.085 51 I HN 0.313 nan 8.210 nan 0.000 0.427 52 Q N 0.618 120.185 119.800 -0.390 0.000 2.124 52 Q HA -0.241 4.099 4.340 -0.001 0.000 0.202 52 Q C 1.958 177.274 176.000 -1.140 0.000 0.977 52 Q CA 1.481 56.851 55.803 -0.722 0.000 0.850 52 Q CB -0.129 28.329 28.738 -0.467 0.000 0.901 52 Q HN 0.567 nan 8.270 nan 0.000 0.429 53 E N 0.433 120.287 120.200 -0.576 0.000 2.150 53 E HA -0.141 4.208 4.350 -0.001 0.000 0.193 53 E C 2.185 178.686 176.600 -0.165 0.000 0.985 53 E CA 1.229 57.445 56.400 -0.307 0.000 0.814 53 E CB 0.025 29.720 29.700 -0.008 0.000 0.752 53 E HN 0.305 nan 8.360 nan 0.000 0.466 54 S N 0.101 115.741 115.700 -0.100 0.000 2.402 54 S HA -0.178 4.291 4.470 -0.001 0.000 0.229 54 S C 1.771 176.407 174.600 0.061 0.000 1.021 54 S CA 0.871 59.091 58.200 0.033 0.000 0.974 54 S CB -0.482 62.783 63.200 0.108 0.000 0.800 54 S HN 0.393 nan 8.310 nan 0.000 0.484 55 H N -0.128 118.815 119.070 -0.212 0.000 2.357 55 H HA -0.045 4.510 4.556 -0.001 0.000 0.301 55 H C 1.895 177.204 175.328 -0.031 0.000 1.082 55 H CA 1.729 57.686 56.048 -0.152 0.000 1.342 55 H CB -0.243 29.402 29.762 -0.194 0.000 1.389 55 H HN 0.583 nan 8.280 nan 0.000 0.511 56 Y N 0.869 121.240 120.300 0.118 0.000 2.145 56 Y HA -0.195 4.355 4.550 -0.001 0.000 0.286 56 Y C 2.834 178.760 175.900 0.044 0.000 1.145 56 Y CA 0.328 58.457 58.100 0.047 0.000 1.148 56 Y CB -0.094 38.378 38.460 0.020 0.000 0.981 56 Y HN 0.053 nan 8.280 nan 0.000 0.507 57 R N 0.466 121.078 120.500 0.187 0.000 2.082 57 R HA -0.200 4.140 4.340 -0.001 0.000 0.234 57 R C 2.666 179.028 176.300 0.103 0.000 1.136 57 R CA 1.238 57.412 56.100 0.123 0.000 0.935 57 R CB -0.852 29.505 30.300 0.095 0.000 0.842 57 R HN 0.344 nan 8.270 nan 0.000 0.430 58 A N 1.460 124.326 122.820 0.076 0.000 1.892 58 A HA -0.192 4.127 4.320 -0.001 0.000 0.218 58 A C 2.272 179.933 177.584 0.128 0.000 1.188 58 A CA 1.499 53.575 52.037 0.064 0.000 0.631 58 A CB -0.740 18.216 19.000 -0.074 0.000 0.822 58 A HN 0.215 nan 8.150 nan 0.000 0.447 59 L N -1.095 120.201 121.223 0.122 0.000 2.056 59 L HA -0.175 4.164 4.340 -0.001 0.000 0.207 59 L C 2.619 179.558 176.870 0.115 0.000 1.078 59 L CA 1.309 56.239 54.840 0.151 0.000 0.749 59 L CB -0.440 41.698 42.059 0.131 0.000 0.901 59 L HN 0.247 nan 8.230 nan 0.000 0.433 60 K N 0.512 120.971 120.400 0.099 0.000 2.063 60 K HA -0.144 4.175 4.320 -0.001 0.000 0.208 60 K C 1.521 178.157 176.600 0.060 0.000 1.048 60 K CA 1.411 57.739 56.287 0.069 0.000 0.928 60 K CB -0.647 31.892 32.500 0.066 0.000 0.713 60 K HN 0.510 nan 8.250 nan 0.000 0.442 61 N N -0.007 118.737 118.700 0.073 0.000 2.521 61 N HA -0.024 4.716 4.740 -0.001 0.000 0.188 61 N C 0.341 175.884 175.510 0.056 0.000 1.146 61 N CA 0.352 53.438 53.050 0.060 0.000 0.893 61 N CB 0.233 38.760 38.487 0.066 0.000 0.975 61 N HN 0.283 nan 8.380 nan 0.000 0.451 62 G N 1.665 110.508 108.800 0.072 0.000 2.204 62 G HA2 -0.282 3.678 3.960 -0.001 0.000 0.244 62 G HA3 -0.282 3.678 3.960 -0.001 0.000 0.244 62 G C -0.169 174.768 174.900 0.060 0.000 1.062 62 G CA -0.512 44.619 45.100 0.051 0.000 0.798 62 G HN 0.393 nan 8.290 nan 0.000 0.496 63 F N 1.186 121.132 119.950 -0.007 0.000 2.518 63 F HA 0.617 5.144 4.527 -0.001 0.000 0.359 63 F C 0.278 176.074 175.800 -0.006 0.000 1.118 63 F CA -0.225 57.767 58.000 -0.013 0.000 1.287 63 F CB 0.708 39.703 39.000 -0.008 0.000 1.132 63 F HN -0.011 nan 8.300 nan 0.000 0.587 64 K N 7.203 126.903 120.400 -1.167 0.000 2.324 64 K HA 0.210 4.529 4.320 -0.001 0.000 0.253 64 K C 0.330 176.182 176.600 -1.247 0.000 0.932 64 K CA -0.767 55.031 56.287 -0.815 0.000 0.799 64 K CB 1.845 34.099 32.500 -0.409 0.000 1.154 64 K HN 0.736 nan 8.250 nan 0.000 0.425 65 L N 3.447 124.374 121.223 -0.493 0.000 2.026 65 L HA -0.293 4.047 4.340 -0.001 0.000 0.231 65 L C 1.775 178.518 176.870 -0.211 0.000 1.095 65 L CA 2.162 56.929 54.840 -0.121 0.000 0.810 65 L CB -0.232 41.882 42.059 0.091 0.000 0.909 65 L HN 0.659 nan 8.230 nan 0.000 0.444 66 R N -0.523 119.905 120.500 -0.119 0.000 2.293 66 R HA -0.136 4.204 4.340 -0.001 0.000 0.219 66 R C 1.957 178.273 176.300 0.026 0.000 1.091 66 R CA 1.045 57.170 56.100 0.041 0.000 1.004 66 R CB -0.310 30.110 30.300 0.200 0.000 0.865 66 R HN 0.637 nan 8.270 nan 0.000 0.469 67 E N 0.410 120.506 120.200 -0.173 0.000 2.204 67 E HA -0.138 4.211 4.350 -0.001 0.000 0.194 67 E C 1.959 178.672 176.600 0.188 0.000 0.989 67 E CA 0.862 57.233 56.400 -0.049 0.000 0.824 67 E CB 0.019 29.548 29.700 -0.286 0.000 0.756 67 E HN 0.358 nan 8.360 nan 0.000 0.477 68 A N 0.853 123.757 122.820 0.141 0.000 1.902 68 A HA -0.173 4.146 4.320 -0.001 0.000 0.217 68 A C 1.760 179.406 177.584 0.103 0.000 1.181 68 A CA 1.139 53.269 52.037 0.156 0.000 0.623 68 A CB -0.587 18.436 19.000 0.039 0.000 0.818 68 A HN 0.152 nan 8.150 nan 0.000 0.443 69 F N -2.027 118.030 119.950 0.178 0.000 2.186 69 F HA -0.071 4.456 4.527 -0.001 0.000 0.299 69 F C 2.004 177.889 175.800 0.141 0.000 1.090 69 F CA 0.250 58.313 58.000 0.105 0.000 1.307 69 F CB -1.153 37.878 39.000 0.051 0.000 1.019 69 F HN 0.564 nan 8.300 nan 0.000 0.489 70 W N 1.271 122.686 121.300 0.191 0.000 2.335 70 W HA -0.217 4.443 4.660 -0.001 0.000 0.311 70 W C 2.174 178.759 176.519 0.110 0.000 1.213 70 W CA 2.017 59.432 57.345 0.118 0.000 1.274 70 W CB -0.465 29.035 29.460 0.067 0.000 1.148 70 W HN -0.003 nan 8.180 nan 0.000 0.498 71 I N -0.112 120.664 120.570 0.343 0.000 2.127 71 I HA -0.369 3.800 4.170 -0.001 0.000 0.241 71 I C 2.199 178.326 176.117 0.016 0.000 1.075 71 I CA 1.732 63.121 61.300 0.147 0.000 1.334 71 I CB -1.220 36.913 38.000 0.220 0.000 1.040 71 I HN -0.153 nan 8.210 nan 0.000 0.405 72 V N 0.820 120.786 119.914 0.087 0.000 2.287 72 V HA -0.325 3.795 4.120 -0.001 0.000 0.248 72 V C 2.519 178.666 176.094 0.088 0.000 1.053 72 V CA 2.026 64.389 62.300 0.106 0.000 1.027 72 V CB -0.782 31.131 31.823 0.150 0.000 0.646 72 V HN 0.402 nan 8.190 nan 0.000 0.447 73 K N -0.346 120.060 120.400 0.010 0.000 2.063 73 K HA -0.210 4.109 4.320 -0.001 0.000 0.208 73 K C 2.265 178.785 176.600 -0.134 0.000 1.048 73 K CA 1.558 57.808 56.287 -0.061 0.000 0.928 73 K CB -0.082 32.365 32.500 -0.088 0.000 0.713 73 K HN 0.392 nan 8.250 nan 0.000 0.442 74 E N 0.026 120.042 120.200 -0.306 0.000 2.072 74 E HA -0.179 4.170 4.350 -0.001 0.000 0.191 74 E C 1.783 178.357 176.600 -0.042 0.000 0.985 74 E CA 0.829 57.038 56.400 -0.318 0.000 0.801 74 E CB -0.309 28.955 29.700 -0.726 0.000 0.750 74 E HN 0.298 nan 8.360 nan 0.000 0.452 75 F N 2.345 122.204 119.950 -0.152 0.000 2.095 75 F HA -0.192 4.335 4.527 -0.001 0.000 0.298 75 F C 2.252 178.062 175.800 0.016 0.000 1.104 75 F CA 1.413 59.373 58.000 -0.068 0.000 1.232 75 F CB 0.013 38.976 39.000 -0.062 0.000 0.987 75 F HN -0.124 nan 8.300 nan 0.000 0.475 76 R N 0.714 121.247 120.500 0.056 0.000 2.133 76 R HA -0.200 4.140 4.340 -0.001 0.000 0.247 76 R C 2.261 178.496 176.300 -0.108 0.000 1.151 76 R CA 1.764 57.840 56.100 -0.040 0.000 0.971 76 R CB -0.821 29.485 30.300 0.010 0.000 0.866 76 R HN 0.413 nan 8.270 nan 0.000 0.447 77 R N -0.713 119.742 120.500 -0.076 0.000 2.105 77 R HA -0.160 4.180 4.340 -0.001 0.000 0.239 77 R C 1.925 178.078 176.300 -0.245 0.000 1.135 77 R CA 1.773 57.785 56.100 -0.147 0.000 0.967 77 R CB -0.376 29.823 30.300 -0.167 0.000 0.861 77 R HN 0.464 nan 8.270 nan 0.000 0.442 78 H N -1.309 117.596 119.070 -0.274 0.000 2.520 78 H HA 0.218 4.774 4.556 -0.001 0.000 0.279 78 H C 0.513 175.621 175.328 -0.367 0.000 0.990 78 H CA 0.591 56.462 56.048 -0.295 0.000 1.288 78 H CB 0.546 30.129 29.762 -0.299 0.000 1.446 78 H HN 0.021 nan 8.280 nan 0.000 0.538 79 S N -0.778 114.672 115.700 -0.417 0.000 2.607 79 S HA 0.373 4.842 4.470 -0.001 0.000 0.273 79 S C 0.221 174.663 174.600 -0.263 0.000 1.148 79 S CA -0.211 57.747 58.200 -0.404 0.000 0.833 79 S CB 1.272 64.109 63.200 -0.603 0.000 1.130 79 S HN 0.175 nan 8.310 nan 0.000 0.470 80 S N 0.860 116.497 115.700 -0.106 0.000 2.593 80 S HA 0.262 4.731 4.470 -0.001 0.000 0.236 80 S C 0.274 174.922 174.600 0.080 0.000 0.991 80 S CA -0.317 57.879 58.200 -0.006 0.000 0.963 80 S CB -0.274 62.919 63.200 -0.011 0.000 0.865 80 S HN 0.681 nan 8.310 nan 0.000 0.488 81 T N 5.531 120.169 114.554 0.140 0.000 2.871 81 T HA 0.202 4.551 4.350 -0.001 0.000 0.296 81 T C -2.588 172.249 174.700 0.227 0.000 0.998 81 T CA -0.293 61.929 62.100 0.203 0.000 1.162 81 T CB 0.212 69.251 68.868 0.285 0.000 0.947 81 T HN 0.226 nan 8.240 nan 0.000 0.536 82 P HA 0.182 nan 4.420 nan 0.000 0.264 82 P C -0.529 176.857 177.300 0.143 0.000 1.193 82 P CA 0.143 63.335 63.100 0.153 0.000 0.763 82 P CB 0.281 32.074 31.700 0.156 0.000 0.810 83 I N 3.316 123.961 120.570 0.126 0.000 2.406 83 I HA 0.259 4.429 4.170 -0.001 0.000 0.290 83 I C -0.382 175.793 176.117 0.097 0.000 0.999 83 I CA -1.027 60.318 61.300 0.075 0.000 1.124 83 I CB 2.001 40.020 38.000 0.031 0.000 1.289 83 I HN -0.037 nan 8.210 nan 0.000 0.441 84 V N 6.980 126.953 119.914 0.098 0.000 2.370 84 V HA 0.275 4.394 4.120 -0.001 0.000 0.283 84 V C -0.125 176.020 176.094 0.086 0.000 1.023 84 V CA -0.668 61.697 62.300 0.110 0.000 0.857 84 V CB 1.727 33.639 31.823 0.148 0.000 0.985 84 V HN 0.405 nan 8.190 nan 0.000 0.443 85 L N 6.059 127.347 121.223 0.108 0.000 2.313 85 L HA 0.481 4.820 4.340 -0.001 0.000 0.282 85 L C -0.095 176.854 176.870 0.131 0.000 1.092 85 L CA 0.420 55.337 54.840 0.129 0.000 0.831 85 L CB 0.912 43.092 42.059 0.201 0.000 1.159 85 L HN 0.759 nan 8.230 nan 0.000 0.442 86 M N 5.257 124.932 119.600 0.124 0.000 2.101 86 M HA 0.452 4.931 4.480 -0.001 0.000 0.340 86 M C -0.631 175.734 176.300 0.109 0.000 1.057 86 M CA 0.068 55.439 55.300 0.118 0.000 0.984 86 M CB 1.047 33.773 32.600 0.209 0.000 1.560 86 M HN 0.718 nan 8.290 nan 0.000 0.435 87 T N 3.005 117.579 114.554 0.032 0.000 2.864 87 T HA 0.527 4.876 4.350 -0.001 0.000 0.299 87 T C -1.547 173.056 174.700 -0.162 0.000 1.166 87 T CA -0.359 61.751 62.100 0.018 0.000 1.007 87 T CB 0.966 69.851 68.868 0.029 0.000 1.219 87 T HN 0.532 nan 8.240 nan 0.000 0.506 88 Y N 1.409 121.583 120.300 -0.209 0.000 2.316 88 Y HA 0.355 4.904 4.550 -0.001 0.000 0.324 88 Y C 1.039 176.756 175.900 -0.305 0.000 1.267 88 Y CA -0.387 57.503 58.100 -0.350 0.000 1.311 88 Y CB 0.509 38.465 38.460 -0.840 0.000 1.267 88 Y HN 0.773 nan 8.280 nan 0.000 0.516 89 Y N 1.673 121.807 120.300 -0.277 0.000 2.181 89 Y HA -0.279 4.270 4.550 -0.001 0.000 0.288 89 Y C 2.167 177.981 175.900 -0.144 0.000 1.146 89 Y CA 1.852 59.820 58.100 -0.220 0.000 1.164 89 Y CB -0.611 37.740 38.460 -0.183 0.000 0.982 89 Y HN 0.849 nan 8.280 nan 0.000 0.515 90 N N -0.122 118.464 118.700 -0.190 0.000 2.064 90 N HA -0.233 4.506 4.740 -0.001 0.000 0.200 90 N C -0.950 174.496 175.510 -0.108 0.000 1.028 90 N CA 2.867 55.852 53.050 -0.109 0.000 0.880 90 N CB -1.188 37.313 38.487 0.023 0.000 1.062 90 N HN 0.199 nan 8.380 nan 0.000 0.454 91 P HA -0.115 nan 4.420 nan 0.000 0.215 91 P C 1.300 178.445 177.300 -0.258 0.000 1.157 91 P CA 1.318 64.352 63.100 -0.110 0.000 0.874 91 P CB -0.026 31.620 31.700 -0.091 0.000 0.790 92 I N -2.612 117.672 120.570 -0.476 0.000 2.179 92 I HA -0.282 3.887 4.170 -0.001 0.000 0.242 92 I C 2.444 178.393 176.117 -0.280 0.000 1.088 92 I CA 1.495 62.469 61.300 -0.543 0.000 1.357 92 I CB -0.766 36.958 38.000 -0.461 0.000 1.051 92 I HN -0.079 nan 8.210 nan 0.000 0.409 93 Y N 2.197 122.142 120.300 -0.591 0.000 2.097 93 Y HA -0.273 4.276 4.550 -0.001 0.000 0.282 93 Y C 2.736 178.524 175.900 -0.187 0.000 1.152 93 Y CA 1.659 59.473 58.100 -0.476 0.000 1.136 93 Y CB -0.389 37.697 38.460 -0.624 0.000 0.975 93 Y HN -0.002 nan 8.280 nan 0.000 0.498 94 R N -0.428 119.977 120.500 -0.159 0.000 2.096 94 R HA -0.116 4.224 4.340 -0.001 0.000 0.235 94 R C 2.351 178.584 176.300 -0.112 0.000 1.127 94 R CA 1.195 57.208 56.100 -0.145 0.000 0.968 94 R CB -0.546 29.745 30.300 -0.015 0.000 0.861 94 R HN 0.402 nan 8.270 nan 0.000 0.440 95 A N 0.496 123.284 122.820 -0.054 0.000 2.123 95 A HA 0.256 4.576 4.320 -0.001 0.000 0.214 95 A C 0.824 178.427 177.584 0.032 0.000 1.152 95 A CA 0.751 52.810 52.037 0.038 0.000 0.728 95 A CB 0.144 19.246 19.000 0.170 0.000 0.814 95 A HN 0.410 nan 8.150 nan 0.000 0.464 96 G N -1.200 107.583 108.800 -0.028 0.000 3.439 96 G HA2 0.019 3.978 3.960 -0.001 0.000 0.686 96 G HA3 0.019 3.978 3.960 -0.001 0.000 0.686 96 G C 0.355 175.317 174.900 0.104 0.000 1.075 96 G CA -0.367 44.731 45.100 -0.003 0.000 0.926 96 G HN 0.648 nan 8.290 nan 0.000 0.485 97 V N 3.787 123.776 119.914 0.125 0.000 2.222 97 V HA -0.344 3.776 4.120 -0.001 0.000 0.252 97 V C 3.049 179.266 176.094 0.205 0.000 1.060 97 V CA 3.097 65.535 62.300 0.230 0.000 1.027 97 V CB -0.635 31.348 31.823 0.267 0.000 0.644 97 V HN 0.880 nan 8.190 nan 0.000 0.448 98 R N -0.153 120.413 120.500 0.111 0.000 2.091 98 R HA -0.178 4.162 4.340 -0.001 0.000 0.238 98 R C 2.287 178.628 176.300 0.069 0.000 1.136 98 R CA 1.848 57.985 56.100 0.061 0.000 0.959 98 R CB -0.328 29.985 30.300 0.023 0.000 0.856 98 R HN 0.634 nan 8.270 nan 0.000 0.437 99 N N 0.194 118.945 118.700 0.086 0.000 2.069 99 N HA -0.228 4.512 4.740 -0.001 0.000 0.191 99 N C 1.618 177.189 175.510 0.103 0.000 1.031 99 N CA 1.501 54.594 53.050 0.073 0.000 0.852 99 N CB -0.515 38.023 38.487 0.085 0.000 1.018 99 N HN 0.176 nan 8.380 nan 0.000 0.423 100 F N 2.047 122.037 119.950 0.067 0.000 2.075 100 F HA -0.066 4.460 4.527 -0.001 0.000 0.297 100 F C 2.288 178.149 175.800 0.102 0.000 1.113 100 F CA 1.112 59.196 58.000 0.140 0.000 1.218 100 F CB -0.456 38.664 39.000 0.201 0.000 0.984 100 F HN -0.080 nan 8.300 nan 0.000 0.472 101 L N -0.137 121.203 121.223 0.195 0.000 2.079 101 L HA -0.232 4.108 4.340 -0.001 0.000 0.210 101 L C 2.771 179.576 176.870 -0.108 0.000 1.081 101 L CA 1.166 56.030 54.840 0.039 0.000 0.752 101 L CB -1.292 40.797 42.059 0.049 0.000 0.896 101 L HN 0.276 nan 8.230 nan 0.000 0.433 102 A N -0.096 122.667 122.820 -0.094 0.000 1.877 102 A HA -0.268 4.052 4.320 -0.001 0.000 0.216 102 A C 2.260 179.704 177.584 -0.233 0.000 1.186 102 A CA 1.925 53.886 52.037 -0.127 0.000 0.620 102 A CB -0.545 18.405 19.000 -0.083 0.000 0.822 102 A HN 0.444 nan 8.150 nan 0.000 0.443 103 E N -0.346 119.651 120.200 -0.338 0.000 2.110 103 E HA -0.102 4.248 4.350 -0.001 0.000 0.193 103 E C 2.143 178.210 176.600 -0.890 0.000 0.988 103 E CA 0.969 57.011 56.400 -0.597 0.000 0.804 103 E CB -0.251 29.033 29.700 -0.694 0.000 0.745 103 E HN 0.560 nan 8.360 nan 0.000 0.458 104 A N 1.182 123.525 122.820 -0.795 0.000 1.865 104 A HA -0.260 4.059 4.320 -0.001 0.000 0.217 104 A C 2.090 179.521 177.584 -0.255 0.000 1.191 104 A CA 2.041 53.784 52.037 -0.490 0.000 0.623 104 A CB -0.523 18.340 19.000 -0.228 0.000 0.826 104 A HN 0.114 nan 8.150 nan 0.000 0.444 105 K N 0.090 120.371 120.400 -0.197 0.000 2.009 105 K HA -0.049 4.271 4.320 -0.001 0.000 0.210 105 K C 2.036 178.562 176.600 -0.123 0.000 1.049 105 K CA 1.892 58.110 56.287 -0.115 0.000 0.929 105 K CB -0.783 31.661 32.500 -0.094 0.000 0.714 105 K HN 0.342 nan 8.250 nan 0.000 0.440 106 A N 0.129 122.848 122.820 -0.169 0.000 1.997 106 A HA -0.208 4.112 4.320 -0.001 0.000 0.221 106 A C 2.109 179.615 177.584 -0.130 0.000 1.172 106 A CA 2.542 54.491 52.037 -0.146 0.000 0.645 106 A CB -0.967 17.930 19.000 -0.171 0.000 0.813 106 A HN 0.569 nan 8.150 nan 0.000 0.454 107 S N -2.805 112.795 115.700 -0.167 0.000 2.528 107 S HA 0.399 4.869 4.470 -0.001 0.000 0.219 107 S C 1.332 175.925 174.600 -0.012 0.000 0.985 107 S CA 1.078 59.228 58.200 -0.082 0.000 0.914 107 S CB 0.116 63.281 63.200 -0.060 0.000 0.776 107 S HN 1.893 nan 8.310 nan 0.000 0.526 108 G N 0.215 109.005 108.800 -0.017 0.000 2.205 108 G HA2 -0.177 3.783 3.960 -0.001 0.000 0.180 108 G HA3 -0.177 3.783 3.960 -0.001 0.000 0.180 108 G C -0.045 174.888 174.900 0.054 0.000 1.004 108 G CA -0.251 44.864 45.100 0.025 0.000 0.670 108 G HN 0.571 nan 8.290 nan 0.000 0.496 109 V N 1.211 121.155 119.914 0.050 0.000 2.673 109 V HA 0.414 4.533 4.120 -0.001 0.000 0.303 109 V C 1.644 177.774 176.094 0.060 0.000 1.046 109 V CA 1.292 63.636 62.300 0.075 0.000 1.126 109 V CB 1.246 33.123 31.823 0.090 0.000 0.934 109 V HN 0.866 nan 8.190 nan 0.000 0.487 110 A N 3.726 126.594 122.820 0.080 0.000 2.014 110 A HA 0.613 4.933 4.320 -0.001 0.000 0.210 110 A C 1.029 178.660 177.584 0.079 0.000 1.188 110 A CA 0.829 52.912 52.037 0.077 0.000 0.731 110 A CB 0.111 19.169 19.000 0.097 0.000 0.858 110 A HN 1.046 nan 8.150 nan 0.000 0.464 111 G N -1.280 107.576 108.800 0.093 0.000 2.690 111 G HA2 0.553 4.513 3.960 -0.001 0.000 0.291 111 G HA3 0.553 4.513 3.960 -0.001 0.000 0.291 111 G C -1.509 173.441 174.900 0.084 0.000 1.403 111 G CA -0.397 44.751 45.100 0.079 0.000 0.864 111 G HN 0.386 nan 8.290 nan 0.000 0.480 112 I N 0.088 120.700 120.570 0.070 0.000 2.619 112 I HA 0.647 4.817 4.170 -0.001 0.000 0.292 112 I C -1.730 174.386 176.117 -0.001 0.000 1.100 112 I CA -1.203 60.162 61.300 0.109 0.000 1.043 112 I CB 2.207 40.364 38.000 0.260 0.000 1.239 112 I HN 0.473 nan 8.210 nan 0.000 0.420 113 L N 8.731 129.934 121.223 -0.033 0.000 2.343 113 L HA 0.579 4.918 4.340 -0.001 0.000 0.278 113 L C -1.492 175.281 176.870 -0.162 0.000 0.996 113 L CA -0.375 54.373 54.840 -0.155 0.000 0.831 113 L CB 1.659 43.658 42.059 -0.101 0.000 1.232 113 L HN 0.327 nan 8.230 nan 0.000 0.413 114 V N 6.717 126.444 119.914 -0.312 0.000 2.294 114 V HA 0.171 4.291 4.120 -0.001 0.000 0.272 114 V C 1.310 177.187 176.094 -0.362 0.000 1.027 114 V CA -0.371 61.724 62.300 -0.341 0.000 0.823 114 V CB 0.997 32.512 31.823 -0.514 0.000 1.030 114 V HN 0.786 nan 8.190 nan 0.000 0.457 115 V N 3.359 123.039 119.914 -0.390 0.000 2.278 115 V HA -0.201 3.919 4.120 -0.001 0.000 0.251 115 V C 1.437 177.325 176.094 -0.343 0.000 1.062 115 V CA 2.415 64.460 62.300 -0.425 0.000 1.038 115 V CB -0.333 31.019 31.823 -0.785 0.000 0.646 115 V HN 1.123 nan 8.190 nan 0.000 0.447 116 D N -0.548 119.644 120.400 -0.347 0.000 3.008 116 D HA 0.207 4.846 4.640 -0.001 0.000 0.312 116 D C -0.160 175.988 176.300 -0.254 0.000 1.361 116 D CA -0.591 53.282 54.000 -0.211 0.000 0.858 116 D CB 0.107 40.851 40.800 -0.093 0.000 1.098 116 D HN 0.279 nan 8.370 nan 0.000 0.482 117 L N 1.675 122.696 121.223 -0.337 0.000 2.500 117 L HA 0.291 4.630 4.340 -0.001 0.000 0.272 117 L C -2.343 174.308 176.870 -0.366 0.000 1.149 117 L CA -1.181 53.353 54.840 -0.510 0.000 0.897 117 L CB 0.150 41.914 42.059 -0.492 0.000 1.178 117 L HN -0.097 nan 8.230 nan 0.000 0.473 118 P HA -0.007 nan 4.420 nan 0.000 0.267 118 P C 0.886 178.093 177.300 -0.155 0.000 1.205 118 P CA -0.124 62.805 63.100 -0.284 0.000 0.765 118 P CB 1.041 32.505 31.700 -0.392 0.000 0.828 119 V N 4.701 124.577 119.914 -0.062 0.000 2.380 119 V HA -0.283 3.836 4.120 -0.001 0.000 0.251 119 V C 1.693 177.828 176.094 0.068 0.000 1.063 119 V CA 1.830 64.133 62.300 0.005 0.000 1.055 119 V CB -1.214 30.616 31.823 0.012 0.000 0.657 119 V HN 0.523 nan 8.190 nan 0.000 0.455 120 F N 0.904 120.793 119.950 -0.103 0.000 2.236 120 F HA -0.206 4.320 4.527 -0.001 0.000 0.302 120 F C 2.058 177.934 175.800 0.127 0.000 1.073 120 F CA 2.439 60.412 58.000 -0.045 0.000 1.336 120 F CB -0.304 38.602 39.000 -0.157 0.000 1.040 120 F HN 0.476 nan 8.300 nan 0.000 0.507 121 H N -2.024 117.032 119.070 -0.024 0.000 2.705 121 H HA 0.334 4.890 4.556 -0.001 0.000 0.269 121 H C 2.151 177.483 175.328 0.006 0.000 0.998 121 H CA 0.142 56.151 56.048 -0.065 0.000 1.193 121 H CB 0.257 29.985 29.762 -0.056 0.000 1.485 121 H HN 0.256 nan 8.280 nan 0.000 0.521 122 A N 2.097 124.991 122.820 0.124 0.000 1.869 122 A HA -0.254 4.065 4.320 -0.001 0.000 0.218 122 A C 2.127 179.840 177.584 0.216 0.000 1.203 122 A CA 1.567 53.715 52.037 0.185 0.000 0.638 122 A CB -0.183 18.883 19.000 0.110 0.000 0.831 122 A HN 0.144 nan 8.150 nan 0.000 0.450 123 K N -0.479 119.980 120.400 0.098 0.000 2.000 123 K HA -0.231 4.088 4.320 -0.001 0.000 0.218 123 K C 1.997 178.646 176.600 0.081 0.000 1.053 123 K CA 1.829 58.154 56.287 0.063 0.000 0.946 123 K CB -0.867 31.633 32.500 0.001 0.000 0.723 123 K HN 0.774 nan 8.250 nan 0.000 0.446 124 E N -0.117 120.118 120.200 0.058 0.000 2.118 124 E HA -0.198 4.152 4.350 -0.001 0.000 0.195 124 E C 2.051 178.708 176.600 0.095 0.000 0.992 124 E CA 0.874 57.301 56.400 0.045 0.000 0.804 124 E CB -0.155 29.546 29.700 0.001 0.000 0.741 124 E HN 0.234 nan 8.360 nan 0.000 0.458 125 F N 1.677 121.661 119.950 0.057 0.000 2.069 125 F HA -0.240 4.287 4.527 -0.001 0.000 0.298 125 F C 2.625 178.488 175.800 0.106 0.000 1.113 125 F CA 2.470 60.530 58.000 0.100 0.000 1.214 125 F CB -0.860 38.213 39.000 0.122 0.000 0.978 125 F HN 0.097 nan 8.300 nan 0.000 0.474 126 T N -2.039 112.620 114.554 0.176 0.000 2.788 126 T HA -0.219 4.130 4.350 -0.001 0.000 0.268 126 T C 1.704 176.387 174.700 -0.027 0.000 1.044 126 T CA 1.698 63.859 62.100 0.103 0.000 1.139 126 T CB -0.774 68.226 68.868 0.219 0.000 0.867 126 T HN 0.498 nan 8.240 nan 0.000 0.454 127 E N 1.003 121.194 120.200 -0.015 0.000 2.077 127 E HA 0.008 4.357 4.350 -0.001 0.000 0.193 127 E C 2.252 178.811 176.600 -0.069 0.000 0.989 127 E CA 1.266 57.648 56.400 -0.030 0.000 0.800 127 E CB -0.340 29.352 29.700 -0.014 0.000 0.746 127 E HN 0.544 nan 8.360 nan 0.000 0.452 128 I N 1.162 121.667 120.570 -0.109 0.000 2.252 128 I HA -0.248 3.922 4.170 -0.001 0.000 0.245 128 I C 2.572 178.583 176.117 -0.176 0.000 1.102 128 I CA 0.796 62.020 61.300 -0.127 0.000 1.385 128 I CB -0.359 37.567 38.000 -0.125 0.000 1.064 128 I HN 0.088 nan 8.210 nan 0.000 0.414 129 A N 0.980 123.619 122.820 -0.303 0.000 1.883 129 A HA -0.275 4.045 4.320 -0.001 0.000 0.217 129 A C 2.464 179.975 177.584 -0.122 0.000 1.186 129 A CA 1.985 53.859 52.037 -0.271 0.000 0.624 129 A CB -0.723 18.061 19.000 -0.360 0.000 0.822 129 A HN 0.348 nan 8.150 nan 0.000 0.444 130 R N -0.174 120.275 120.500 -0.086 0.000 2.080 130 R HA -0.188 4.152 4.340 -0.001 0.000 0.236 130 R C 2.098 178.374 176.300 -0.041 0.000 1.137 130 R CA 1.927 58.002 56.100 -0.041 0.000 0.943 130 R CB -0.356 29.930 30.300 -0.023 0.000 0.846 130 R HN 0.700 nan 8.270 nan 0.000 0.431 131 E N -0.080 120.091 120.200 -0.049 0.000 2.085 131 E HA -0.184 4.166 4.350 -0.001 0.000 0.194 131 E C 1.570 178.145 176.600 -0.042 0.000 0.994 131 E CA 1.075 57.451 56.400 -0.040 0.000 0.801 131 E CB 0.040 29.716 29.700 -0.040 0.000 0.743 131 E HN 0.332 nan 8.360 nan 0.000 0.453 132 E N -0.542 119.624 120.200 -0.056 0.000 2.502 132 E HA 0.014 4.364 4.350 -0.001 0.000 0.194 132 E C 0.992 177.565 176.600 -0.046 0.000 1.062 132 E CA 0.605 56.972 56.400 -0.054 0.000 0.867 132 E CB 0.499 30.161 29.700 -0.064 0.000 0.888 132 E HN 0.394 nan 8.360 nan 0.000 0.510 133 G N 1.373 110.150 108.800 -0.038 0.000 2.147 133 G HA2 -0.231 3.729 3.960 -0.001 0.000 0.244 133 G HA3 -0.231 3.729 3.960 -0.001 0.000 0.244 133 G C 0.157 175.047 174.900 -0.016 0.000 1.005 133 G CA -0.009 45.076 45.100 -0.024 0.000 0.713 133 G HN 0.177 nan 8.290 nan 0.000 0.515 134 I N 0.330 120.886 120.570 -0.023 0.000 2.377 134 I HA 0.364 4.533 4.170 -0.001 0.000 0.293 134 I C 0.684 176.805 176.117 0.007 0.000 0.987 134 I CA -0.851 60.447 61.300 -0.004 0.000 1.185 134 I CB 1.552 39.548 38.000 -0.007 0.000 1.341 134 I HN 0.029 nan 8.210 nan 0.000 0.455 135 K N 3.466 123.885 120.400 0.032 0.000 2.185 135 K HA 0.343 4.663 4.320 -0.001 0.000 0.271 135 K C 0.188 176.813 176.600 0.041 0.000 1.013 135 K CA -0.399 55.915 56.287 0.044 0.000 0.943 135 K CB 1.009 33.545 32.500 0.061 0.000 0.998 135 K HN 0.685 nan 8.250 nan 0.000 0.468 136 T N -1.629 112.965 114.554 0.067 0.000 2.875 136 T HA 0.437 4.786 4.350 -0.001 0.000 0.284 136 T C -0.188 174.493 174.700 -0.032 0.000 0.995 136 T CA -0.882 61.256 62.100 0.063 0.000 1.060 136 T CB 1.036 70.079 68.868 0.291 0.000 0.967 136 T HN 0.139 nan 8.240 nan 0.000 0.476 137 V N 3.562 123.335 119.914 -0.234 0.000 2.443 137 V HA 0.518 4.637 4.120 -0.001 0.000 0.293 137 V C -1.042 174.834 176.094 -0.363 0.000 1.021 137 V CA -0.831 61.247 62.300 -0.370 0.000 0.848 137 V CB 0.840 32.292 31.823 -0.619 0.000 0.998 137 V HN 0.875 nan 8.190 nan 0.000 0.424 138 F N 4.141 124.040 119.950 -0.086 0.000 2.492 138 F HA 0.671 5.197 4.527 -0.001 0.000 0.327 138 F C 0.038 175.845 175.800 0.012 0.000 1.079 138 F CA -0.685 57.297 58.000 -0.029 0.000 0.967 138 F CB 1.886 40.877 39.000 -0.015 0.000 1.169 138 F HN 0.357 nan 8.300 nan 0.000 0.472 139 L N 2.386 123.698 121.223 0.149 0.000 2.334 139 L HA 0.923 5.262 4.340 -0.001 0.000 0.275 139 L C -1.067 175.838 176.870 0.059 0.000 1.036 139 L CA -0.437 54.445 54.840 0.071 0.000 0.807 139 L CB 1.417 43.459 42.059 -0.029 0.000 1.231 139 L HN 0.730 nan 8.230 nan 0.000 0.438 140 A N 3.597 126.431 122.820 0.024 0.000 2.455 140 A HA 0.867 5.187 4.320 -0.001 0.000 0.300 140 A C -0.989 176.598 177.584 0.005 0.000 1.040 140 A CA -0.144 51.910 52.037 0.028 0.000 0.697 140 A CB 1.581 20.618 19.000 0.062 0.000 1.265 140 A HN 1.007 nan 8.150 nan 0.000 0.407 141 A N 2.354 125.172 122.820 -0.003 0.000 2.282 141 A HA 0.871 5.190 4.320 -0.001 0.000 0.324 141 A C -2.070 175.520 177.584 0.011 0.000 1.119 141 A CA -1.897 50.135 52.037 -0.007 0.000 0.880 141 A CB 0.353 19.334 19.000 -0.033 0.000 1.294 141 A HN 0.450 nan 8.150 nan 0.000 0.493 142 P HA -0.143 nan 4.420 nan 0.000 0.220 142 P C 0.611 177.926 177.300 0.025 0.000 1.144 142 P CA 1.498 64.607 63.100 0.015 0.000 0.800 142 P CB 0.016 31.753 31.700 0.062 0.000 0.772 143 N N -2.025 116.691 118.700 0.026 0.000 2.314 143 N HA -0.003 4.737 4.740 -0.001 0.000 0.200 143 N C -0.433 175.081 175.510 0.008 0.000 1.135 143 N CA 0.335 53.395 53.050 0.017 0.000 0.835 143 N CB -0.884 37.610 38.487 0.011 0.000 0.989 143 N HN -0.070 nan 8.380 nan 0.000 0.478 144 T N 4.089 118.649 114.554 0.010 0.000 2.749 144 T HA 0.275 4.625 4.350 -0.001 0.000 0.295 144 T C -2.385 172.321 174.700 0.011 0.000 0.936 144 T CA -0.956 61.150 62.100 0.009 0.000 1.060 144 T CB 1.684 70.561 68.868 0.016 0.000 0.904 144 T HN 0.238 nan 8.240 nan 0.000 0.500 145 P HA 0.283 nan 4.420 nan 0.000 0.278 145 P C 0.198 177.502 177.300 0.007 0.000 1.238 145 P CA -0.430 62.673 63.100 0.006 0.000 0.794 145 P CB 1.041 32.742 31.700 0.001 0.000 0.955 146 D N 1.718 122.124 120.400 0.009 0.000 2.191 146 D HA -0.236 4.404 4.640 -0.001 0.000 0.190 146 D C 1.554 177.857 176.300 0.005 0.000 1.007 146 D CA 1.912 55.919 54.000 0.011 0.000 0.865 146 D CB -0.378 40.428 40.800 0.010 0.000 0.929 146 D HN 0.506 nan 8.370 nan 0.000 0.447 147 E N -0.062 120.138 120.200 0.000 0.000 2.118 147 E HA -0.147 4.202 4.350 -0.001 0.000 0.195 147 E C 2.042 178.635 176.600 -0.012 0.000 0.992 147 E CA 0.784 57.181 56.400 -0.006 0.000 0.804 147 E CB -0.147 29.549 29.700 -0.006 0.000 0.741 147 E HN 0.233 nan 8.360 nan 0.000 0.458 148 R N 0.162 120.656 120.500 -0.010 0.000 2.093 148 R HA 0.032 4.372 4.340 -0.001 0.000 0.224 148 R C 2.170 178.459 176.300 -0.020 0.000 1.101 148 R CA 0.522 56.610 56.100 -0.019 0.000 0.979 148 R CB -0.158 30.134 30.300 -0.013 0.000 0.877 148 R HN 0.206 nan 8.270 nan 0.000 0.441 149 L N 0.960 122.182 121.223 -0.002 0.000 2.042 149 L HA -0.235 4.105 4.340 -0.001 0.000 0.210 149 L C 2.515 179.382 176.870 -0.005 0.000 1.076 149 L CA 1.448 56.293 54.840 0.009 0.000 0.749 149 L CB -0.407 41.668 42.059 0.027 0.000 0.893 149 L HN 0.112 nan 8.230 nan 0.000 0.432 150 K N 0.225 120.619 120.400 -0.009 0.000 2.026 150 K HA -0.139 4.181 4.320 -0.001 0.000 0.208 150 K C 1.792 178.367 176.600 -0.042 0.000 1.048 150 K CA 1.731 58.008 56.287 -0.017 0.000 0.929 150 K CB -0.632 31.861 32.500 -0.012 0.000 0.713 150 K HN 0.060 nan 8.250 nan 0.000 0.439 151 V N 1.106 120.986 119.914 -0.056 0.000 2.407 151 V HA -0.210 3.910 4.120 -0.001 0.000 0.248 151 V C 2.304 178.305 176.094 -0.156 0.000 1.055 151 V CA 1.838 64.083 62.300 -0.091 0.000 1.049 151 V CB -0.392 31.380 31.823 -0.085 0.000 0.662 151 V HN 0.298 nan 8.190 nan 0.000 0.455 152 I N 0.196 120.680 120.570 -0.145 0.000 2.202 152 I HA -0.226 3.944 4.170 -0.001 0.000 0.242 152 I C 2.361 178.382 176.117 -0.160 0.000 1.091 152 I CA 2.010 63.182 61.300 -0.214 0.000 1.368 152 I CB -0.406 37.547 38.000 -0.079 0.000 1.058 152 I HN 0.353 nan 8.210 nan 0.000 0.410 153 D N 1.056 121.419 120.400 -0.061 0.000 2.144 153 D HA -0.220 4.420 4.640 -0.001 0.000 0.199 153 D C 1.693 177.971 176.300 -0.036 0.000 0.984 153 D CA 1.344 55.334 54.000 -0.016 0.000 0.834 153 D CB -0.026 40.780 40.800 0.010 0.000 0.955 153 D HN 0.209 nan 8.370 nan 0.000 0.465 154 D N -0.701 119.662 120.400 -0.063 0.000 2.264 154 D HA -0.091 4.549 4.640 -0.001 0.000 0.208 154 D C 1.804 178.058 176.300 -0.077 0.000 0.966 154 D CA 0.635 54.601 54.000 -0.057 0.000 0.864 154 D CB -0.092 40.675 40.800 -0.055 0.000 0.933 154 D HN 0.422 nan 8.370 nan 0.000 0.499 155 M N -0.173 119.332 119.600 -0.158 0.000 2.510 155 M HA 0.018 4.497 4.480 -0.001 0.000 0.256 155 M C 0.352 176.628 176.300 -0.040 0.000 1.132 155 M CA 0.424 55.615 55.300 -0.182 0.000 1.105 155 M CB 0.478 32.781 32.600 -0.494 0.000 1.375 155 M HN -0.276 nan 8.290 nan 0.000 0.477 156 T N 1.135 115.689 114.554 -0.000 0.000 2.814 156 T HA 0.121 4.471 4.350 -0.001 0.000 0.297 156 T C 1.243 176.013 174.700 0.118 0.000 0.956 156 T CA 0.074 62.271 62.100 0.161 0.000 1.123 156 T CB 0.920 69.885 68.868 0.162 0.000 0.902 156 T HN 0.388 nan 8.240 nan 0.000 0.528 157 T N -0.246 114.387 114.554 0.132 0.000 2.985 157 T HA 0.287 4.636 4.350 -0.001 0.000 0.254 157 T C 1.747 176.496 174.700 0.083 0.000 1.021 157 T CA 0.219 62.371 62.100 0.086 0.000 0.957 157 T CB 0.317 69.229 68.868 0.073 0.000 1.047 157 T HN 0.555 nan 8.240 nan 0.000 0.511 158 G N 1.486 110.339 108.800 0.088 0.000 2.760 158 G HA2 0.537 4.497 3.960 -0.001 0.000 0.214 158 G HA3 0.537 4.497 3.960 -0.001 0.000 0.214 158 G C 0.031 175.081 174.900 0.250 0.000 1.212 158 G CA 0.128 45.297 45.100 0.115 0.000 0.858 158 G HN 0.726 nan 8.290 nan 0.000 0.611 159 F N -2.138 117.867 119.950 0.091 0.000 2.793 159 F HA 0.566 5.092 4.527 -0.001 0.000 0.316 159 F C -1.473 174.434 175.800 0.179 0.000 1.147 159 F CA -1.633 56.424 58.000 0.096 0.000 0.930 159 F CB 0.907 39.955 39.000 0.080 0.000 1.277 159 F HN 0.063 nan 8.300 nan 0.000 0.443 160 V N 2.929 123.075 119.914 0.387 0.000 2.432 160 V HA 0.198 4.318 4.120 -0.001 0.000 0.275 160 V C -0.947 175.439 176.094 0.486 0.000 1.043 160 V CA -0.393 62.094 62.300 0.311 0.000 0.925 160 V CB 0.913 32.877 31.823 0.235 0.000 0.985 160 V HN 0.704 nan 8.190 nan 0.000 0.466 161 Y N 6.473 126.895 120.300 0.203 0.000 2.434 161 Y HA 0.528 5.077 4.550 -0.001 0.000 0.341 161 Y C -0.282 175.706 175.900 0.148 0.000 0.965 161 Y CA -1.559 56.676 58.100 0.225 0.000 1.205 161 Y CB 0.762 39.309 38.460 0.145 0.000 1.121 161 Y HN 0.492 nan 8.280 nan 0.000 0.507 162 L N 7.808 129.123 121.223 0.154 0.000 2.276 162 L HA 0.572 4.911 4.340 -0.001 0.000 0.286 162 L C -0.118 176.722 176.870 -0.049 0.000 1.061 162 L CA -0.990 53.891 54.840 0.068 0.000 0.807 162 L CB 0.794 42.982 42.059 0.214 0.000 1.177 162 L HN 0.437 nan 8.230 nan 0.000 0.429 163 V N 0.145 120.040 119.914 -0.032 0.000 3.046 163 V HA 0.813 4.933 4.120 -0.001 0.000 0.316 163 V C -0.346 175.811 176.094 0.104 0.000 1.104 163 V CA -0.621 61.666 62.300 -0.021 0.000 1.006 163 V CB 1.993 33.640 31.823 -0.293 0.000 1.058 163 V HN 0.714 nan 8.190 nan 0.000 0.440 164 S N 1.027 116.779 115.700 0.088 0.000 2.750 164 S HA 0.530 5.000 4.470 -0.001 0.000 0.276 164 S C 0.033 174.620 174.600 -0.022 0.000 1.165 164 S CA -0.617 57.576 58.200 -0.013 0.000 1.047 164 S CB 1.190 64.263 63.200 -0.213 0.000 1.056 164 S HN 0.810 nan 8.310 nan 0.000 0.481 165 L N 4.391 125.546 121.223 -0.113 0.000 2.478 165 L HA 0.107 4.446 4.340 -0.001 0.000 0.223 165 L C 1.236 177.998 176.870 -0.180 0.000 1.140 165 L CA 0.627 55.368 54.840 -0.165 0.000 0.842 165 L CB -0.323 41.601 42.059 -0.224 0.000 0.953 165 L HN 0.771 nan 8.230 nan 0.000 0.452 166 Y N 0.572 120.811 120.300 -0.102 0.000 2.256 166 Y HA -0.132 4.418 4.550 -0.001 0.000 0.288 166 Y C 1.959 177.812 175.900 -0.079 0.000 1.155 166 Y CA 0.937 58.980 58.100 -0.095 0.000 1.203 166 Y CB -0.737 37.647 38.460 -0.127 0.000 0.980 166 Y HN 0.285 nan 8.280 nan 0.000 0.530 167 G N -0.211 108.623 108.800 0.058 0.000 2.645 167 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.246 167 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.246 167 G C 0.098 175.007 174.900 0.014 0.000 1.322 167 G CA -0.171 44.941 45.100 0.020 0.000 0.898 167 G HN 0.516 nan 8.290 nan 0.000 0.573 168 T N -2.270 112.287 114.554 0.005 0.000 2.849 168 T HA 0.739 5.089 4.350 -0.001 0.000 0.276 168 T C 1.031 175.749 174.700 0.029 0.000 0.971 168 T CA 0.777 62.877 62.100 -0.000 0.000 0.949 168 T CB 1.313 70.197 68.868 0.026 0.000 1.093 168 T HN 2.041 nan 8.240 nan 0.000 0.545 174 E N 1.675 121.974 120.200 0.164 0.000 2.390 174 E HA 0.384 4.734 4.350 -0.001 0.000 0.277 174 E C -0.781 175.853 176.600 0.056 0.000 0.939 174 E CA -0.944 55.565 56.400 0.182 0.000 0.769 174 E CB 1.819 31.600 29.700 0.135 0.000 1.251 174 E HN 0.228 nan 8.360 nan 0.000 0.450 175 I N 3.522 124.109 120.570 0.028 0.000 2.517 175 I HA 0.113 4.283 4.170 -0.001 0.000 0.285 175 I C -1.843 174.260 176.117 -0.024 0.000 1.106 175 I CA -2.060 59.165 61.300 -0.125 0.000 1.402 175 I CB -0.584 37.250 38.000 -0.276 0.000 1.399 175 I HN 0.281 nan 8.210 nan 0.000 0.535 176 P HA 0.020 nan 4.420 nan 0.000 0.266 176 P C 0.443 177.676 177.300 -0.111 0.000 1.195 176 P CA -0.324 62.680 63.100 -0.160 0.000 0.768 176 P CB 0.905 32.412 31.700 -0.321 0.000 0.838 177 K N 1.259 121.631 120.400 -0.047 0.000 2.152 177 K HA -0.114 4.205 4.320 -0.001 0.000 0.206 177 K C 1.935 178.487 176.600 -0.080 0.000 1.048 177 K CA 1.558 57.856 56.287 0.019 0.000 0.933 177 K CB -1.102 31.378 32.500 -0.034 0.000 0.721 177 K HN 0.504 nan 8.250 nan 0.000 0.447 178 T N 0.592 114.993 114.554 -0.255 0.000 2.867 178 T HA -0.047 4.303 4.350 -0.001 0.000 0.268 178 T C 1.798 176.309 174.700 -0.316 0.000 1.057 178 T CA 1.278 63.202 62.100 -0.294 0.000 1.136 178 T CB -0.035 68.544 68.868 -0.482 0.000 0.874 178 T HN 0.303 nan 8.240 nan 0.000 0.466 179 A N -0.433 122.096 122.820 -0.485 0.000 1.898 179 A HA 0.035 4.354 4.320 -0.001 0.000 0.216 179 A C 2.008 179.245 177.584 -0.579 0.000 1.181 179 A CA 1.283 52.807 52.037 -0.855 0.000 0.620 179 A CB -1.077 17.095 19.000 -1.380 0.000 0.819 179 A HN 0.672 nan 8.150 nan 0.000 0.442 180 Y N -0.230 119.929 120.300 -0.235 0.000 2.274 180 Y HA -0.230 4.320 4.550 -0.001 0.000 0.290 180 Y C 2.273 178.163 175.900 -0.016 0.000 1.145 180 Y CA 1.604 59.684 58.100 -0.033 0.000 1.203 180 Y CB -0.211 38.234 38.460 -0.025 0.000 0.984 180 Y HN 0.538 nan 8.280 nan 0.000 0.533 181 D N -0.284 120.159 120.400 0.072 0.000 2.149 181 D HA -0.167 4.473 4.640 -0.001 0.000 0.201 181 D C 2.027 178.351 176.300 0.041 0.000 0.972 181 D CA 0.591 54.617 54.000 0.043 0.000 0.835 181 D CB -0.122 40.675 40.800 -0.006 0.000 0.966 181 D HN 0.181 nan 8.370 nan 0.000 0.476 182 L N 0.202 121.428 121.223 0.004 0.000 2.083 182 L HA -0.038 4.301 4.340 -0.001 0.000 0.209 182 L C 1.944 178.894 176.870 0.133 0.000 1.083 182 L CA 1.352 56.221 54.840 0.048 0.000 0.752 182 L CB -0.781 41.287 42.059 0.015 0.000 0.899 182 L HN 0.228 nan 8.230 nan 0.000 0.433 183 L N -0.232 121.109 121.223 0.198 0.000 2.027 183 L HA -0.158 4.181 4.340 -0.001 0.000 0.206 183 L C 2.742 179.706 176.870 0.156 0.000 1.074 183 L CA 1.977 56.954 54.840 0.228 0.000 0.745 183 L CB -0.794 41.445 42.059 0.301 0.000 0.898 183 L HN 0.346 nan 8.230 nan 0.000 0.433 184 R N -0.706 119.879 120.500 0.142 0.000 2.091 184 R HA -0.158 4.181 4.340 -0.001 0.000 0.238 184 R C 2.437 178.784 176.300 0.078 0.000 1.136 184 R CA 1.738 57.900 56.100 0.104 0.000 0.959 184 R CB -0.158 30.196 30.300 0.090 0.000 0.856 184 R HN 0.360 nan 8.270 nan 0.000 0.437 185 R N -0.467 120.076 120.500 0.072 0.000 2.092 185 R HA -0.031 4.308 4.340 -0.001 0.000 0.231 185 R C 2.282 178.620 176.300 0.062 0.000 1.119 185 R CA 1.137 57.270 56.100 0.056 0.000 0.970 185 R CB -0.208 30.119 30.300 0.044 0.000 0.864 185 R HN 0.258 nan 8.270 nan 0.000 0.440 186 A N 1.447 124.317 122.820 0.083 0.000 1.898 186 A HA -0.119 4.200 4.320 -0.001 0.000 0.216 186 A C 1.784 179.417 177.584 0.082 0.000 1.181 186 A CA 1.139 53.229 52.037 0.088 0.000 0.620 186 A CB -0.084 18.987 19.000 0.118 0.000 0.819 186 A HN 0.010 nan 8.150 nan 0.000 0.442 187 K N -0.243 120.208 120.400 0.086 0.000 2.211 187 K HA -0.080 4.239 4.320 -0.001 0.000 0.203 187 K C 1.886 178.521 176.600 0.058 0.000 1.050 187 K CA 1.329 57.661 56.287 0.075 0.000 0.945 187 K CB -0.368 32.179 32.500 0.078 0.000 0.732 187 K HN 0.571 nan 8.250 nan 0.000 0.451 188 R N 0.282 120.814 120.500 0.053 0.000 2.276 188 R HA 0.128 4.467 4.340 -0.001 0.000 0.203 188 R C 1.611 177.932 176.300 0.035 0.000 1.017 188 R CA 0.544 56.668 56.100 0.040 0.000 1.010 188 R CB 0.222 30.545 30.300 0.037 0.000 0.900 188 R HN 0.127 nan 8.270 nan 0.000 0.469 189 I N -1.380 119.214 120.570 0.039 0.000 4.033 189 I HA 0.086 4.255 4.170 -0.001 0.000 0.296 189 I C 0.218 176.355 176.117 0.034 0.000 1.210 189 I CA -0.322 60.997 61.300 0.032 0.000 1.341 189 I CB 0.561 38.579 38.000 0.030 0.000 1.369 189 I HN -0.017 nan 8.210 nan 0.000 0.453 190 C N 2.526 121.854 119.300 0.047 0.000 2.629 190 C HA 0.129 4.589 4.460 -0.001 0.000 0.410 190 C C 1.963 176.981 174.990 0.046 0.000 1.339 190 C CA -0.135 58.915 59.018 0.052 0.000 1.810 190 C CB -0.125 27.660 27.740 0.077 0.000 2.549 190 C HN 0.394 nan 8.230 nan 0.000 0.589 191 R N 1.350 121.873 120.500 0.038 0.000 2.173 191 R HA 0.035 4.374 4.340 -0.001 0.000 0.208 191 R C 0.816 177.137 176.300 0.035 0.000 1.035 191 R CA 0.309 56.428 56.100 0.030 0.000 1.004 191 R CB -0.005 30.308 30.300 0.021 0.000 0.917 191 R HN 0.703 nan 8.270 nan 0.000 0.462 192 N N 1.670 120.401 118.700 0.050 0.000 2.399 192 N HA 0.036 4.775 4.740 -0.001 0.000 0.250 192 N C -0.354 175.200 175.510 0.073 0.000 1.272 192 N CA 0.330 53.419 53.050 0.064 0.000 0.928 192 N CB 0.736 39.282 38.487 0.100 0.000 1.158 192 N HN -0.006 nan 8.380 nan 0.000 0.463 193 K N 0.424 120.857 120.400 0.055 0.000 2.154 193 K HA 0.265 4.585 4.320 -0.001 0.000 0.264 193 K C -0.228 176.483 176.600 0.186 0.000 1.008 193 K CA -0.521 55.791 56.287 0.042 0.000 0.937 193 K CB 1.003 33.397 32.500 -0.177 0.000 1.002 193 K HN 0.348 nan 8.250 nan 0.000 0.469 194 V N -1.548 118.493 119.914 0.211 0.000 2.715 194 V HA 0.855 4.974 4.120 -0.001 0.000 0.310 194 V C -0.733 175.540 176.094 0.298 0.000 1.054 194 V CA -0.824 61.647 62.300 0.286 0.000 0.928 194 V CB 1.565 33.509 31.823 0.202 0.000 1.007 194 V HN 0.817 nan 8.190 nan 0.000 0.437 195 A N 3.698 126.720 122.820 0.336 0.000 2.386 195 A HA 0.923 5.242 4.320 -0.001 0.000 0.311 195 A C -0.421 177.273 177.584 0.183 0.000 1.068 195 A CA -0.251 51.874 52.037 0.148 0.000 0.743 195 A CB 1.845 20.860 19.000 0.025 0.000 1.258 195 A HN 2.249 nan 8.150 nan 0.000 0.429 196 V N -0.370 119.491 119.914 -0.088 0.000 2.628 196 V HA 0.925 5.045 4.120 -0.001 0.000 0.306 196 V C 0.208 176.150 176.094 -0.253 0.000 1.045 196 V CA -0.028 62.004 62.300 -0.446 0.000 0.905 196 V CB 1.584 32.669 31.823 -1.230 0.000 0.997 196 V HN 1.421 nan 8.190 nan 0.000 0.436 197 G N 2.672 111.344 108.800 -0.213 0.000 4.160 197 G HA2 0.522 4.481 3.960 -0.001 0.000 0.341 197 G HA3 0.522 4.481 3.960 -0.001 0.000 0.341 197 G C -0.294 174.684 174.900 0.131 0.000 1.510 197 G CA -0.248 44.867 45.100 0.026 0.000 1.011 197 G HN 0.763 nan 8.290 nan 0.000 0.491 198 F N 0.831 120.738 119.950 -0.072 0.000 2.695 198 F HA 0.260 4.786 4.527 -0.001 0.000 0.303 198 F C 1.721 177.446 175.800 -0.124 0.000 1.091 198 F CA -0.109 57.817 58.000 -0.123 0.000 1.300 198 F CB 1.116 39.999 39.000 -0.195 0.000 1.071 198 F HN 0.549 nan 8.300 nan 0.000 0.578 199 G N 1.936 110.784 108.800 0.081 0.000 2.270 199 G HA2 -0.220 3.740 3.960 -0.001 0.000 0.224 199 G HA3 -0.220 3.740 3.960 -0.001 0.000 0.224 199 G C -0.118 174.782 174.900 -0.000 0.000 1.079 199 G CA -0.127 44.988 45.100 0.025 0.000 0.807 199 G HN 0.282 nan 8.290 nan 0.000 0.492 200 V N -1.113 118.812 119.914 0.018 0.000 2.673 200 V HA 0.698 4.817 4.120 -0.001 0.000 0.303 200 V C 0.996 177.215 176.094 0.208 0.000 1.046 200 V CA 1.247 63.613 62.300 0.111 0.000 1.126 200 V CB 1.438 33.327 31.823 0.111 0.000 0.934 200 V HN 1.589 nan 8.190 nan 0.000 0.487 201 S N 1.628 117.580 115.700 0.419 0.000 2.820 201 S HA 0.420 4.889 4.470 -0.001 0.000 0.265 201 S C 0.055 174.695 174.600 0.068 0.000 1.043 201 S CA -0.595 57.718 58.200 0.189 0.000 1.245 201 S CB -0.012 63.284 63.200 0.159 0.000 1.187 201 S HN 0.846 nan 8.310 nan 0.000 0.673 202 K N 0.527 120.910 120.400 -0.028 0.000 2.477 202 K HA 0.530 4.850 4.320 -0.001 0.000 0.255 202 K C 0.142 176.645 176.600 -0.163 0.000 0.952 202 K CA -1.029 55.110 56.287 -0.247 0.000 0.826 202 K CB 1.491 33.659 32.500 -0.554 0.000 1.331 202 K HN -0.082 nan 8.250 nan 0.000 0.437 203 R N 2.300 122.736 120.500 -0.106 0.000 2.103 203 R HA -0.199 4.140 4.340 -0.001 0.000 0.242 203 R C 1.539 177.821 176.300 -0.031 0.000 1.142 203 R CA 2.478 58.547 56.100 -0.052 0.000 0.960 203 R CB -0.251 30.020 30.300 -0.047 0.000 0.858 203 R HN 0.844 nan 8.270 nan 0.000 0.439 204 E N -1.365 118.790 120.200 -0.074 0.000 2.265 204 E HA -0.249 4.101 4.350 -0.001 0.000 0.196 204 E C 1.550 178.210 176.600 0.100 0.000 0.996 204 E CA 1.545 57.938 56.400 -0.011 0.000 0.832 204 E CB -0.526 29.152 29.700 -0.037 0.000 0.756 204 E HN 0.676 nan 8.360 nan 0.000 0.491 205 H N 0.456 119.559 119.070 0.056 0.000 2.326 205 H HA -0.064 4.491 4.556 -0.001 0.000 0.301 205 H C 2.323 177.686 175.328 0.058 0.000 1.081 205 H CA 1.279 57.371 56.048 0.073 0.000 1.334 205 H CB 0.290 30.083 29.762 0.053 0.000 1.385 205 H HN 0.013 nan 8.280 nan 0.000 0.504 206 V N 0.432 120.443 119.914 0.160 0.000 2.295 206 V HA -0.234 3.885 4.120 -0.001 0.000 0.246 206 V C 2.466 178.601 176.094 0.069 0.000 1.049 206 V CA 1.403 63.748 62.300 0.075 0.000 1.024 206 V CB -0.425 31.417 31.823 0.032 0.000 0.648 206 V HN 0.235 nan 8.190 nan 0.000 0.447 207 V N -0.320 119.634 119.914 0.067 0.000 2.255 207 V HA -0.296 3.823 4.120 -0.001 0.000 0.247 207 V C 2.688 178.835 176.094 0.088 0.000 1.051 207 V CA 2.529 64.865 62.300 0.060 0.000 1.018 207 V CB -0.871 30.978 31.823 0.045 0.000 0.641 207 V HN 0.605 nan 8.190 nan 0.000 0.445 208 S N -0.448 115.329 115.700 0.128 0.000 2.359 208 S HA -0.181 4.289 4.470 -0.001 0.000 0.224 208 S C 1.927 176.654 174.600 0.212 0.000 1.035 208 S CA 1.899 60.202 58.200 0.172 0.000 1.018 208 S CB -0.404 62.946 63.200 0.250 0.000 0.876 208 S HN 0.490 nan 8.310 nan 0.000 0.448 209 L N 0.797 122.139 121.223 0.198 0.000 2.131 209 L HA -0.065 4.275 4.340 -0.001 0.000 0.210 209 L C 2.374 179.305 176.870 0.101 0.000 1.092 209 L CA 0.909 55.844 54.840 0.158 0.000 0.759 209 L CB -0.439 41.648 42.059 0.046 0.000 0.903 209 L HN 0.348 nan 8.230 nan 0.000 0.435 210 L N -0.304 120.963 121.223 0.073 0.000 2.072 210 L HA -0.188 4.152 4.340 -0.001 0.000 0.205 210 L C 2.695 179.605 176.870 0.067 0.000 1.079 210 L CA 1.113 55.986 54.840 0.054 0.000 0.752 210 L CB -0.458 41.624 42.059 0.038 0.000 0.906 210 L HN 0.243 nan 8.230 nan 0.000 0.436 211 K N 0.293 120.738 120.400 0.075 0.000 2.103 211 K HA -0.189 4.130 4.320 -0.001 0.000 0.207 211 K C 1.557 178.203 176.600 0.077 0.000 1.048 211 K CA 1.305 57.632 56.287 0.067 0.000 0.930 211 K CB 0.136 32.673 32.500 0.061 0.000 0.716 211 K HN 0.177 nan 8.250 nan 0.000 0.444 212 E N -0.709 119.559 120.200 0.114 0.000 2.511 212 E HA 0.007 4.356 4.350 -0.001 0.000 0.196 212 E C 0.948 177.619 176.600 0.118 0.000 1.066 212 E CA 0.826 57.304 56.400 0.130 0.000 0.871 212 E CB 0.672 30.507 29.700 0.226 0.000 0.863 212 E HN 0.644 nan 8.360 nan 0.000 0.520 213 G N 0.526 109.383 108.800 0.095 0.000 2.192 213 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.193 213 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.193 213 G C 0.484 175.435 174.900 0.084 0.000 0.999 213 G CA -0.107 45.044 45.100 0.086 0.000 0.659 213 G HN 0.455 nan 8.290 nan 0.000 0.503 214 A N 0.363 123.227 122.820 0.075 0.000 2.451 214 A HA 0.603 4.923 4.320 -0.001 0.000 0.266 214 A C 1.120 178.742 177.584 0.064 0.000 1.119 214 A CA 0.863 52.929 52.037 0.049 0.000 0.786 214 A CB -0.021 18.965 19.000 -0.024 0.000 1.061 214 A HN 0.404 nan 8.150 nan 0.000 0.503 215 N N 1.593 120.365 118.700 0.120 0.000 2.309 215 N HA 0.127 4.867 4.740 -0.001 0.000 0.182 215 N C 0.756 176.394 175.510 0.212 0.000 1.018 215 N CA 1.495 54.662 53.050 0.195 0.000 0.876 215 N CB 0.157 38.794 38.487 0.249 0.000 0.972 215 N HN 0.784 nan 8.380 nan 0.000 0.434 216 G N -1.206 107.611 108.800 0.029 0.000 2.696 216 G HA2 0.558 4.517 3.960 -0.001 0.000 0.295 216 G HA3 0.558 4.517 3.960 -0.001 0.000 0.295 216 G C -1.733 172.990 174.900 -0.296 0.000 1.398 216 G CA -0.423 44.462 45.100 -0.357 0.000 0.920 216 G HN -0.097 nan 8.290 nan 0.000 0.492 217 V N 1.250 120.990 119.914 -0.290 0.000 2.407 217 V HA 0.430 4.549 4.120 -0.001 0.000 0.291 217 V C 0.091 176.067 176.094 -0.197 0.000 1.018 217 V CA -0.715 61.460 62.300 -0.207 0.000 0.842 217 V CB 1.413 33.159 31.823 -0.128 0.000 0.996 217 V HN 0.610 nan 8.190 nan 0.000 0.426 218 V N 5.662 125.488 119.914 -0.146 0.000 2.607 218 V HA 0.404 4.523 4.120 -0.001 0.000 0.289 218 V C -0.035 176.050 176.094 -0.015 0.000 1.053 218 V CA -0.248 62.002 62.300 -0.084 0.000 0.996 218 V CB 1.861 33.674 31.823 -0.017 0.000 0.995 218 V HN 0.609 nan 8.190 nan 0.000 0.476 219 V N 4.275 124.196 119.914 0.012 0.000 2.380 219 V HA 0.618 4.737 4.120 -0.001 0.000 0.286 219 V C 0.650 176.804 176.094 0.100 0.000 1.015 219 V CA 0.441 62.764 62.300 0.039 0.000 0.834 219 V CB 0.965 32.796 31.823 0.013 0.000 1.009 219 V HN 0.994 nan 8.190 nan 0.000 0.428 220 G N 2.089 110.967 108.800 0.129 0.000 2.868 220 G HA2 0.004 3.964 3.960 -0.001 0.000 0.201 220 G HA3 0.004 3.964 3.960 -0.001 0.000 0.201 220 G C 1.404 176.400 174.900 0.160 0.000 1.130 220 G CA 0.962 46.209 45.100 0.245 0.000 0.777 220 G HN 0.529 nan 8.290 nan 0.000 0.680 221 S N 1.535 117.278 115.700 0.072 0.000 2.374 221 S HA -0.098 4.372 4.470 -0.001 0.000 0.227 221 S C 2.673 177.298 174.600 0.041 0.000 1.037 221 S CA 1.541 59.766 58.200 0.042 0.000 1.024 221 S CB -0.334 62.874 63.200 0.013 0.000 0.861 221 S HN 0.580 nan 8.310 nan 0.000 0.456 222 A N 0.882 123.727 122.820 0.042 0.000 2.015 222 A HA 0.050 4.369 4.320 -0.001 0.000 0.219 222 A C 2.034 179.626 177.584 0.013 0.000 1.163 222 A CA 0.974 53.028 52.037 0.029 0.000 0.646 222 A CB -0.470 18.550 19.000 0.033 0.000 0.806 222 A HN 0.468 nan 8.150 nan 0.000 0.448 223 L N -1.234 120.002 121.223 0.021 0.000 2.145 223 L HA -0.041 4.298 4.340 -0.001 0.000 0.201 223 L C 2.416 179.265 176.870 -0.035 0.000 1.075 223 L CA 0.602 55.433 54.840 -0.016 0.000 0.773 223 L CB -0.690 41.364 42.059 -0.010 0.000 0.936 223 L HN 0.173 nan 8.230 nan 0.000 0.451 224 V N 0.697 120.625 119.914 0.024 0.000 2.469 224 V HA -0.313 3.807 4.120 -0.001 0.000 0.251 224 V C 2.615 178.710 176.094 0.001 0.000 1.064 224 V CA 1.869 64.187 62.300 0.031 0.000 1.066 224 V CB -0.567 31.324 31.823 0.113 0.000 0.667 224 V HN 0.443 nan 8.190 nan 0.000 0.461 225 K N 0.167 120.566 120.400 -0.001 0.000 2.026 225 K HA -0.173 4.146 4.320 -0.001 0.000 0.208 225 K C 2.089 178.666 176.600 -0.039 0.000 1.048 225 K CA 1.851 58.130 56.287 -0.013 0.000 0.929 225 K CB -0.236 32.259 32.500 -0.008 0.000 0.713 225 K HN 0.424 nan 8.250 nan 0.000 0.439 226 I N 0.987 121.524 120.570 -0.055 0.000 2.226 226 I HA -0.276 3.893 4.170 -0.001 0.000 0.245 226 I C 2.254 178.305 176.117 -0.109 0.000 1.100 226 I CA 1.183 62.430 61.300 -0.088 0.000 1.374 226 I CB -0.225 37.732 38.000 -0.071 0.000 1.057 226 I HN 0.207 nan 8.210 nan 0.000 0.413 227 I N 0.825 121.319 120.570 -0.126 0.000 2.454 227 I HA -0.205 3.965 4.170 -0.001 0.000 0.254 227 I C 2.513 178.618 176.117 -0.019 0.000 1.156 227 I CA 1.410 62.638 61.300 -0.121 0.000 1.433 227 I CB -0.659 37.257 38.000 -0.139 0.000 1.082 227 I HN 0.269 nan 8.210 nan 0.000 0.432 228 G N 0.279 109.068 108.800 -0.019 0.000 2.484 228 G HA2 -0.145 3.815 3.960 -0.001 0.000 0.218 228 G HA3 -0.145 3.815 3.960 -0.001 0.000 0.218 228 G C 1.441 176.332 174.900 -0.014 0.000 1.130 228 G CA 0.319 45.420 45.100 0.002 0.000 0.784 228 G HN 0.454 nan 8.290 nan 0.000 0.543 229 E N -0.266 119.903 120.200 -0.051 0.000 2.364 229 E HA 0.106 4.455 4.350 -0.001 0.000 0.196 229 E C 1.793 178.334 176.600 -0.097 0.000 0.990 229 E CA 0.238 56.591 56.400 -0.078 0.000 0.886 229 E CB 0.272 29.902 29.700 -0.116 0.000 0.866 229 E HN 0.101 nan 8.360 nan 0.000 0.493 230 K N 0.247 120.592 120.400 -0.092 0.000 2.367 230 K HA 0.184 4.503 4.320 -0.001 0.000 0.195 230 K C 1.087 177.717 176.600 0.051 0.000 1.060 230 K CA 0.730 56.979 56.287 -0.064 0.000 1.022 230 K CB 0.916 33.359 32.500 -0.095 0.000 0.894 230 K HN 0.187 nan 8.250 nan 0.000 0.540 231 G N 2.319 111.165 108.800 0.076 0.000 2.574 231 G HA2 -0.404 3.556 3.960 -0.001 0.000 0.286 231 G HA3 -0.404 3.556 3.960 -0.001 0.000 0.286 231 G C 0.596 175.647 174.900 0.252 0.000 1.212 231 G CA 0.524 45.708 45.100 0.139 0.000 0.979 231 G HN 0.313 nan 8.290 nan 0.000 0.557 232 R N 1.266 121.887 120.500 0.203 0.000 2.341 232 R HA -0.001 4.339 4.340 -0.001 0.000 0.213 232 R C 1.242 177.702 176.300 0.266 0.000 1.082 232 R CA 1.368 57.596 56.100 0.212 0.000 1.017 232 R CB -0.097 30.264 30.300 0.101 0.000 0.860 232 R HN 0.535 nan 8.270 nan 0.000 0.473 233 E N -0.205 120.147 120.200 0.255 0.000 2.451 233 E HA 0.118 4.468 4.350 -0.001 0.000 0.194 233 E C 1.038 177.860 176.600 0.370 0.000 1.027 233 E CA 0.090 56.655 56.400 0.276 0.000 0.914 233 E CB 0.816 30.655 29.700 0.232 0.000 1.054 233 E HN 0.249 nan 8.360 nan 0.000 0.461 234 A N 0.937 123.956 122.820 0.333 0.000 2.066 234 A HA -0.096 4.224 4.320 -0.001 0.000 0.218 234 A C 2.187 179.878 177.584 0.178 0.000 1.157 234 A CA 1.312 53.465 52.037 0.193 0.000 0.670 234 A CB -0.584 18.293 19.000 -0.204 0.000 0.804 234 A HN 0.159 nan 8.150 nan 0.000 0.453 235 T N 0.932 115.661 114.554 0.291 0.000 2.527 235 T HA -0.286 4.064 4.350 -0.001 0.000 0.258 235 T C 1.711 176.470 174.700 0.097 0.000 1.175 235 T CA 2.356 64.611 62.100 0.257 0.000 1.168 235 T CB -0.480 68.563 68.868 0.291 0.000 0.860 235 T HN 0.700 nan 8.240 nan 0.000 0.429 236 E N 0.821 121.021 120.200 -0.001 0.000 2.085 236 E HA -0.073 4.276 4.350 -0.001 0.000 0.194 236 E C 1.924 178.371 176.600 -0.254 0.000 0.994 236 E CA 1.261 57.549 56.400 -0.186 0.000 0.801 236 E CB -0.700 28.771 29.700 -0.383 0.000 0.743 236 E HN 0.624 nan 8.360 nan 0.000 0.453 237 F N 0.367 120.318 119.950 0.001 0.000 2.234 237 F HA -0.031 4.495 4.527 -0.001 0.000 0.299 237 F C 1.997 177.768 175.800 -0.048 0.000 1.087 237 F CA 0.649 58.634 58.000 -0.024 0.000 1.340 237 F CB -0.360 38.620 39.000 -0.034 0.000 1.031 237 F HN -0.052 nan 8.300 nan 0.000 0.500 238 L N -0.039 121.233 121.223 0.082 0.000 2.056 238 L HA -0.210 4.129 4.340 -0.001 0.000 0.207 238 L C 2.351 179.230 176.870 0.014 0.000 1.078 238 L CA 1.423 56.261 54.840 -0.002 0.000 0.749 238 L CB -0.625 41.377 42.059 -0.096 0.000 0.901 238 L HN 0.091 nan 8.230 nan 0.000 0.433 239 K N -0.170 120.255 120.400 0.043 0.000 2.026 239 K HA -0.159 4.161 4.320 -0.001 0.000 0.208 239 K C 2.209 178.781 176.600 -0.046 0.000 1.048 239 K CA 1.054 57.386 56.287 0.076 0.000 0.929 239 K CB -0.063 32.514 32.500 0.129 0.000 0.713 239 K HN 0.113 nan 8.250 nan 0.000 0.439 240 K N 1.346 121.723 120.400 -0.038 0.000 2.032 240 K HA -0.186 4.134 4.320 -0.001 0.000 0.209 240 K C 2.072 178.635 176.600 -0.062 0.000 1.048 240 K CA 1.394 57.651 56.287 -0.050 0.000 0.927 240 K CB -0.272 32.214 32.500 -0.024 0.000 0.712 240 K HN -0.025 nan 8.250 nan 0.000 0.441 241 K N 1.427 121.808 120.400 -0.031 0.000 2.032 241 K HA -0.094 4.225 4.320 -0.001 0.000 0.209 241 K C 1.976 178.520 176.600 -0.093 0.000 1.048 241 K CA 1.327 57.592 56.287 -0.037 0.000 0.927 241 K CB -0.557 31.936 32.500 -0.010 0.000 0.712 241 K HN -0.075 nan 8.250 nan 0.000 0.441 242 V N 1.356 121.184 119.914 -0.144 0.000 2.427 242 V HA -0.199 3.920 4.120 -0.001 0.000 0.248 242 V C 2.112 177.985 176.094 -0.368 0.000 1.051 242 V CA 2.123 64.281 62.300 -0.238 0.000 1.048 242 V CB -0.489 31.172 31.823 -0.271 0.000 0.666 242 V HN 0.411 nan 8.190 nan 0.000 0.456 243 E N -0.169 119.779 120.200 -0.420 0.000 2.110 243 E HA -0.259 4.090 4.350 -0.001 0.000 0.193 243 E C 2.280 178.771 176.600 -0.182 0.000 0.988 243 E CA 1.320 57.504 56.400 -0.360 0.000 0.804 243 E CB -0.119 29.433 29.700 -0.246 0.000 0.745 243 E HN 0.708 nan 8.360 nan 0.000 0.458 244 E N 1.161 121.283 120.200 -0.130 0.000 2.051 244 E HA -0.197 4.152 4.350 -0.001 0.000 0.192 244 E C 2.072 178.627 176.600 -0.075 0.000 0.991 244 E CA 0.790 57.142 56.400 -0.080 0.000 0.799 244 E CB -0.045 29.622 29.700 -0.055 0.000 0.748 244 E HN 0.239 nan 8.360 nan 0.000 0.449 245 L N 0.704 121.877 121.223 -0.084 0.000 2.362 245 L HA -0.100 4.240 4.340 -0.001 0.000 0.219 245 L C 2.244 179.076 176.870 -0.062 0.000 1.134 245 L CA 0.407 55.211 54.840 -0.060 0.000 0.807 245 L CB -0.092 41.938 42.059 -0.049 0.000 0.927 245 L HN 0.246 nan 8.230 nan 0.000 0.447 246 L N -0.668 120.499 121.223 -0.094 0.000 2.567 246 L HA 0.198 4.537 4.340 -0.001 0.000 0.225 246 L C 1.223 178.066 176.870 -0.046 0.000 1.119 246 L CA 0.371 55.168 54.840 -0.072 0.000 0.871 246 L CB -0.139 41.856 42.059 -0.107 0.000 1.036 246 L HN 0.417 nan 8.230 nan 0.000 0.459 247 G N 2.042 110.812 108.800 -0.050 0.000 2.248 247 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.263 247 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.263 247 G C -0.033 174.851 174.900 -0.026 0.000 1.082 247 G CA 0.652 45.733 45.100 -0.031 0.000 0.863 247 G HN 0.467 nan 8.290 nan 0.000 0.495 248 I N 0.000 120.545 120.570 -0.041 0.000 2.984 248 I HA 0.000 4.170 4.170 -0.001 0.000 0.288 248 I CA 0.000 61.286 61.300 -0.024 0.000 1.566 248 I CB 0.000 37.993 38.000 -0.012 0.000 1.214 248 I HN 0.000 nan 8.210 nan 0.000 0.494