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 2yz7_1_H DATA FIRST_RESID 1 DATA SEQUENCE MLKGKKAVVT GSTSGIGLAM ATELAKAGAD VVINGFGQPE DIERERSTLE DATA SEQUENCE SKFGVKAYYL NADLSDAQAT RDFIAKAAEA LGGLDILVNN AGIQHTAPIE DATA SEQUENCE EFPVDKWNAI IALNLSAVFH GTAAALPIMQ KQGWGRIINI ASAHGLVASV DATA SEQUENCE NKSAYVAAKH GVVGLTKVTA LENAGKGITC NAICPGWVRT PLVEKQIEAI DATA SEQUENCE SQQKGIDIEA AARELLAEKQ PSLQFVTPEQ LGGAAVFLSS AAADQMTGTT DATA SEQUENCE LSLDGGWTAR 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 0.000 176.299 176.300 -0.002 0.000 1.140 1 M CA 0.000 55.305 55.300 0.009 0.000 0.988 1 M CB 0.000 32.605 32.600 0.008 0.000 1.302 2 L N 1.173 122.394 121.223 -0.002 0.000 2.978 2 L HA 0.315 4.655 4.340 0.000 0.000 0.239 2 L C -0.043 176.816 176.870 -0.017 0.000 1.293 2 L CA -0.142 54.694 54.840 -0.006 0.000 1.085 2 L CB -0.548 41.519 42.059 0.012 0.000 1.432 2 L HN 0.403 nan 8.230 nan 0.000 0.512 3 K N 0.699 121.086 120.400 -0.022 0.000 2.489 3 K HA 0.189 4.509 4.320 0.000 0.000 0.278 3 K C 1.243 177.820 176.600 -0.037 0.000 1.000 3 K CA 0.888 57.163 56.287 -0.020 0.000 1.012 3 K CB 0.746 33.235 32.500 -0.017 0.000 0.903 3 K HN 0.371 nan 8.250 nan 0.000 0.485 4 G N 2.742 111.528 108.800 -0.023 0.000 2.900 4 G HA2 -0.274 3.686 3.960 0.000 0.000 0.223 4 G HA3 -0.274 3.686 3.960 0.000 0.000 0.223 4 G C -0.217 174.666 174.900 -0.029 0.000 1.293 4 G CA -0.266 44.815 45.100 -0.032 0.000 0.792 4 G HN 0.511 nan 8.290 nan 0.000 0.527 5 K N 2.283 122.656 120.400 -0.045 0.000 2.530 5 K HA 0.144 4.464 4.320 0.000 0.000 0.280 5 K C 0.532 177.149 176.600 0.027 0.000 1.004 5 K CA 0.788 57.064 56.287 -0.018 0.000 1.071 5 K CB 0.376 32.877 32.500 0.001 0.000 0.876 5 K HN 0.620 nan 8.250 nan 0.000 0.487 6 K N 1.149 121.576 120.400 0.045 0.000 2.130 6 K HA 0.611 4.931 4.320 0.000 0.000 0.268 6 K C -0.455 176.184 176.600 0.065 0.000 0.983 6 K CA -0.711 55.608 56.287 0.055 0.000 0.893 6 K CB 1.757 34.280 32.500 0.039 0.000 1.066 6 K HN 0.628 nan 8.250 nan 0.000 0.450 7 A N 1.632 124.489 122.820 0.061 0.000 2.549 7 A HA 0.612 4.932 4.320 0.000 0.000 0.297 7 A C -1.339 176.277 177.584 0.054 0.000 1.061 7 A CA -0.741 51.330 52.037 0.057 0.000 0.690 7 A CB 1.523 20.557 19.000 0.057 0.000 1.287 7 A HN 0.363 nan 8.150 nan 0.000 0.402 8 V N 1.265 121.209 119.914 0.049 0.000 2.487 8 V HA 0.637 4.758 4.120 0.000 0.000 0.298 8 V C -0.668 175.483 176.094 0.095 0.000 1.028 8 V CA -0.575 61.764 62.300 0.065 0.000 0.860 8 V CB 1.525 33.368 31.823 0.035 0.000 0.991 8 V HN 0.711 nan 8.190 nan 0.000 0.427 9 V N 3.741 123.729 119.914 0.123 0.000 2.525 9 V HA 0.506 4.627 4.120 0.000 0.000 0.299 9 V C 0.331 176.510 176.094 0.142 0.000 1.034 9 V CA -0.451 61.916 62.300 0.112 0.000 0.863 9 V CB 2.268 34.144 31.823 0.088 0.000 0.999 9 V HN 1.038 nan 8.190 nan 0.000 0.423 10 T N 0.598 115.221 114.554 0.116 0.000 2.874 10 T HA 0.581 4.932 4.350 0.000 0.000 0.281 10 T C 1.121 175.857 174.700 0.061 0.000 0.994 10 T CA 0.247 62.391 62.100 0.073 0.000 1.015 10 T CB 1.460 70.324 68.868 -0.007 0.000 1.028 10 T HN 1.923 nan 8.240 nan 0.000 0.523 11 G N 1.113 109.944 108.800 0.052 0.000 2.283 11 G HA2 -0.268 3.692 3.960 0.000 0.000 0.280 11 G HA3 -0.268 3.692 3.960 0.000 0.000 0.280 11 G C 0.327 175.285 174.900 0.097 0.000 1.029 11 G CA 0.299 45.446 45.100 0.078 0.000 0.840 11 G HN 1.658 nan 8.290 nan 0.000 0.505 12 S N -0.733 115.038 115.700 0.117 0.000 2.738 12 S HA 0.457 4.927 4.470 0.000 0.000 0.227 12 S C 1.322 176.000 174.600 0.130 0.000 1.311 12 S CA 0.564 58.834 58.200 0.118 0.000 1.249 12 S CB 0.538 63.810 63.200 0.120 0.000 1.030 12 S HN 0.971 nan 8.310 nan 0.000 0.512 13 T N -1.957 112.670 114.554 0.121 0.000 3.040 13 T HA 0.397 4.747 4.350 0.000 0.000 0.250 13 T C 0.686 175.428 174.700 0.069 0.000 1.058 13 T CA 0.381 62.539 62.100 0.097 0.000 0.988 13 T CB -0.264 68.665 68.868 0.100 0.000 0.993 13 T HN 0.830 nan 8.240 nan 0.000 0.519 14 S N -1.307 114.437 115.700 0.075 0.000 2.655 14 S HA 0.572 5.042 4.470 0.000 0.000 0.263 14 S C 0.401 175.041 174.600 0.067 0.000 1.091 14 S CA -0.402 57.837 58.200 0.063 0.000 0.865 14 S CB 0.573 63.806 63.200 0.055 0.000 1.146 14 S HN 1.520 nan 8.310 nan 0.000 0.482 15 G N 0.882 109.719 108.800 0.062 0.000 2.575 15 G HA2 -0.187 3.773 3.960 0.000 0.000 0.267 15 G HA3 -0.187 3.773 3.960 0.000 0.000 0.267 15 G C 0.678 175.618 174.900 0.067 0.000 1.264 15 G CA 0.171 45.310 45.100 0.065 0.000 0.935 15 G HN 1.353 nan 8.290 nan 0.000 0.568 16 I N 1.536 122.148 120.570 0.071 0.000 2.087 16 I HA -0.220 3.950 4.170 0.000 0.000 0.240 16 I C 3.255 179.410 176.117 0.062 0.000 1.054 16 I CA 2.866 64.207 61.300 0.067 0.000 1.311 16 I CB -2.256 35.784 38.000 0.068 0.000 1.024 16 I HN 0.892 nan 8.210 nan 0.000 0.402 17 G N 1.147 109.986 108.800 0.065 0.000 2.529 17 G HA2 -0.300 3.661 3.960 0.000 0.000 0.219 17 G HA3 -0.300 3.661 3.960 0.000 0.000 0.219 17 G C 1.763 176.705 174.900 0.070 0.000 1.177 17 G CA 1.232 46.373 45.100 0.068 0.000 0.773 17 G HN 0.353 nan 8.290 nan 0.000 0.573 18 L N 1.412 122.679 121.223 0.072 0.000 2.017 18 L HA 0.181 4.521 4.340 0.000 0.000 0.208 18 L C 3.144 180.050 176.870 0.060 0.000 1.073 18 L CA 2.234 57.118 54.840 0.073 0.000 0.745 18 L CB -1.045 41.057 42.059 0.072 0.000 0.894 18 L HN 0.268 nan 8.230 nan 0.000 0.432 19 A N -0.436 122.418 122.820 0.057 0.000 1.892 19 A HA -0.289 4.031 4.320 0.000 0.000 0.218 19 A C 2.276 179.877 177.584 0.028 0.000 1.188 19 A CA 2.520 54.585 52.037 0.047 0.000 0.631 19 A CB -0.650 18.381 19.000 0.052 0.000 0.822 19 A HN 0.574 nan 8.150 nan 0.000 0.447 20 M N -0.806 118.814 119.600 0.033 0.000 2.229 20 M HA -0.107 4.373 4.480 0.000 0.000 0.264 20 M C 2.485 178.787 176.300 0.005 0.000 1.063 20 M CA 1.284 56.597 55.300 0.022 0.000 1.114 20 M CB -0.467 32.154 32.600 0.034 0.000 1.387 20 M HN 0.502 nan 8.290 nan 0.000 0.420 21 A N 0.278 123.107 122.820 0.016 0.000 1.897 21 A HA -0.101 4.219 4.320 0.000 0.000 0.215 21 A C 2.204 179.752 177.584 -0.059 0.000 1.181 21 A CA 1.961 54.002 52.037 0.007 0.000 0.620 21 A CB -1.040 17.990 19.000 0.049 0.000 0.821 21 A HN 0.414 nan 8.150 nan 0.000 0.443 22 T N 0.475 114.995 114.554 -0.056 0.000 2.607 22 T HA -0.170 4.181 4.350 0.000 0.000 0.267 22 T C 1.774 176.248 174.700 -0.376 0.000 1.049 22 T CA 1.667 63.668 62.100 -0.165 0.000 1.162 22 T CB -0.348 68.512 68.868 -0.014 0.000 0.863 22 T HN 0.469 nan 8.240 nan 0.000 0.424 23 E N 1.159 121.239 120.200 -0.199 0.000 2.160 23 E HA -0.031 4.319 4.350 0.000 0.000 0.195 23 E C 2.291 178.782 176.600 -0.180 0.000 0.991 23 E CA 0.673 56.964 56.400 -0.182 0.000 0.810 23 E CB -0.514 29.146 29.700 -0.065 0.000 0.742 23 E HN 0.504 nan 8.360 nan 0.000 0.466 24 L N 0.005 121.146 121.223 -0.136 0.000 2.109 24 L HA -0.062 4.278 4.340 0.000 0.000 0.207 24 L C 2.447 179.238 176.870 -0.133 0.000 1.086 24 L CA 0.989 55.776 54.840 -0.088 0.000 0.760 24 L CB -0.514 41.525 42.059 -0.034 0.000 0.910 24 L HN 0.049 nan 8.230 nan 0.000 0.437 25 A N 0.270 122.949 122.820 -0.236 0.000 1.897 25 A HA -0.210 4.110 4.320 0.000 0.000 0.215 25 A C 2.356 179.718 177.584 -0.370 0.000 1.181 25 A CA 1.472 53.356 52.037 -0.254 0.000 0.620 25 A CB -0.374 18.468 19.000 -0.263 0.000 0.821 25 A HN 0.277 nan 8.150 nan 0.000 0.443 26 K N -0.200 119.758 120.400 -0.736 0.000 2.360 26 K HA -0.024 4.296 4.320 0.000 0.000 0.201 26 K C 1.492 178.012 176.600 -0.132 0.000 1.046 26 K CA 0.984 56.972 56.287 -0.498 0.000 0.945 26 K CB -0.208 31.996 32.500 -0.493 0.000 0.750 26 K HN 0.399 nan 8.250 nan 0.000 0.464 27 A N -0.208 122.538 122.820 -0.124 0.000 2.308 27 A HA 0.266 4.586 4.320 0.000 0.000 0.217 27 A C 1.095 178.667 177.584 -0.020 0.000 1.216 27 A CA 0.543 52.554 52.037 -0.043 0.000 0.864 27 A CB 0.092 19.073 19.000 -0.032 0.000 0.902 27 A HN 0.434 nan 8.150 nan 0.000 0.499 28 G N -1.868 106.919 108.800 -0.022 0.000 2.130 28 G HA2 0.194 4.154 3.960 0.000 0.000 0.216 28 G HA3 0.194 4.154 3.960 0.000 0.000 0.216 28 G C 0.171 175.074 174.900 0.004 0.000 0.999 28 G CA 0.130 45.233 45.100 0.006 0.000 0.686 28 G HN 1.536 nan 8.290 nan 0.000 0.515 29 A N 0.116 122.934 122.820 -0.003 0.000 2.317 29 A HA 0.671 4.992 4.320 0.000 0.000 0.327 29 A C 0.016 177.618 177.584 0.029 0.000 1.178 29 A CA -0.473 51.572 52.037 0.014 0.000 0.817 29 A CB 0.840 19.851 19.000 0.018 0.000 1.189 29 A HN 0.182 nan 8.150 nan 0.000 0.489 30 D N 1.188 121.620 120.400 0.053 0.000 2.414 30 D HA 0.364 5.004 4.640 0.000 0.000 0.242 30 D C 0.118 176.480 176.300 0.103 0.000 1.129 30 D CA 0.590 54.638 54.000 0.081 0.000 0.885 30 D CB 1.417 42.307 40.800 0.150 0.000 1.198 30 D HN 0.522 nan 8.370 nan 0.000 0.437 31 V N -0.661 119.314 119.914 0.102 0.000 2.789 31 V HA 0.595 4.715 4.120 0.000 0.000 0.311 31 V C -0.405 175.795 176.094 0.177 0.000 1.073 31 V CA -0.942 61.428 62.300 0.118 0.000 0.921 31 V CB 1.976 33.844 31.823 0.074 0.000 1.009 31 V HN 0.173 nan 8.190 nan 0.000 0.426 32 V N 6.197 126.214 119.914 0.172 0.000 2.357 32 V HA 0.476 4.596 4.120 0.000 0.000 0.284 32 V C 0.565 176.768 176.094 0.181 0.000 1.018 32 V CA -0.479 61.932 62.300 0.185 0.000 0.841 32 V CB 1.018 32.889 31.823 0.081 0.000 0.991 32 V HN 0.911 nan 8.190 nan 0.000 0.437 33 I N 2.113 122.815 120.570 0.220 0.000 3.747 33 I HA 0.646 4.816 4.170 0.000 0.000 0.250 33 I C 0.051 176.319 176.117 0.251 0.000 1.364 33 I CA -0.292 61.154 61.300 0.242 0.000 0.808 33 I CB 0.931 39.098 38.000 0.279 0.000 1.706 33 I HN 0.736 nan 8.210 nan 0.000 0.795 34 N N -1.191 117.672 118.700 0.271 0.000 4.046 34 N HA 0.404 5.145 4.740 0.000 0.000 0.217 34 N C -0.894 174.753 175.510 0.229 0.000 1.317 34 N CA 0.634 53.773 53.050 0.147 0.000 0.871 34 N CB 1.436 39.941 38.487 0.029 0.000 1.461 34 N HN 1.364 nan 8.380 nan 0.000 0.489 35 G N 0.309 109.216 108.800 0.179 0.000 2.406 35 G HA2 0.090 4.051 3.960 0.000 0.000 0.680 35 G HA3 0.090 4.051 3.960 0.000 0.000 0.680 35 G C -1.637 173.411 174.900 0.247 0.000 1.338 35 G CA -0.816 44.429 45.100 0.241 0.000 0.941 35 G HN 0.269 nan 8.290 nan 0.000 0.633 36 F N 2.135 122.147 119.950 0.103 0.000 2.499 36 F HA 0.545 5.072 4.527 0.000 0.000 0.353 36 F C 1.300 177.134 175.800 0.056 0.000 1.196 36 F CA 0.337 58.391 58.000 0.090 0.000 1.244 36 F CB 1.011 40.043 39.000 0.054 0.000 1.577 36 F HN 0.723 nan 8.300 nan 0.000 0.614 37 G N 0.849 109.720 108.800 0.119 0.000 2.491 37 G HA2 0.420 4.380 3.960 0.000 0.000 0.327 37 G HA3 0.420 4.380 3.960 0.000 0.000 0.327 37 G C -1.014 173.891 174.900 0.008 0.000 1.189 37 G CA -0.619 44.512 45.100 0.051 0.000 0.956 37 G HN 0.240 nan 8.290 nan 0.000 0.491 38 Q N 0.331 120.133 119.800 0.003 0.000 2.337 38 Q HA 0.251 4.591 4.340 0.000 0.000 0.270 38 Q C -1.360 174.609 176.000 -0.052 0.000 1.002 38 Q CA -1.342 54.457 55.803 -0.007 0.000 0.888 38 Q CB 1.316 30.055 28.738 0.001 0.000 1.222 38 Q HN 0.167 nan 8.270 nan 0.000 0.400 39 P HA -0.333 nan 4.420 nan 0.000 0.224 39 P C 0.164 177.411 177.300 -0.088 0.000 1.130 39 P CA 2.157 65.215 63.100 -0.070 0.000 0.976 39 P CB 0.266 31.946 31.700 -0.034 0.000 0.781 40 E N -0.538 119.628 120.200 -0.057 0.000 2.005 40 E HA -0.194 4.156 4.350 0.000 0.000 0.198 40 E C 1.811 178.371 176.600 -0.068 0.000 1.010 40 E CA 1.651 58.019 56.400 -0.053 0.000 0.825 40 E CB -1.481 28.200 29.700 -0.032 0.000 0.769 40 E HN 0.350 nan 8.360 nan 0.000 0.456 41 D N 0.883 121.249 120.400 -0.057 0.000 2.248 41 D HA -0.235 4.405 4.640 0.000 0.000 0.189 41 D C 1.965 178.213 176.300 -0.087 0.000 1.011 41 D CA 1.429 55.397 54.000 -0.054 0.000 0.868 41 D CB -0.436 40.341 40.800 -0.038 0.000 0.931 41 D HN 0.133 nan 8.370 nan 0.000 0.449 42 I N 1.138 121.615 120.570 -0.156 0.000 2.118 42 I HA -0.215 3.955 4.170 0.000 0.000 0.241 42 I C 2.477 178.475 176.117 -0.198 0.000 1.070 42 I CA 1.201 62.339 61.300 -0.271 0.000 1.327 42 I CB -1.143 36.508 38.000 -0.581 0.000 1.034 42 I HN 0.046 nan 8.210 nan 0.000 0.405 43 E N 1.110 121.216 120.200 -0.157 0.000 2.051 43 E HA -0.242 4.109 4.350 0.000 0.000 0.192 43 E C 2.318 178.886 176.600 -0.054 0.000 0.991 43 E CA 1.215 57.562 56.400 -0.089 0.000 0.799 43 E CB -0.239 29.421 29.700 -0.065 0.000 0.748 43 E HN 0.375 nan 8.360 nan 0.000 0.449 44 R N 0.564 121.035 120.500 -0.049 0.000 2.103 44 R HA -0.183 4.158 4.340 0.000 0.000 0.234 44 R C 2.034 178.323 176.300 -0.019 0.000 1.132 44 R CA 1.892 57.974 56.100 -0.031 0.000 0.925 44 R CB -0.214 30.070 30.300 -0.027 0.000 0.842 44 R HN 0.049 nan 8.270 nan 0.000 0.430 45 E N 0.399 120.589 120.200 -0.016 0.000 2.114 45 E HA -0.265 4.086 4.350 0.000 0.000 0.199 45 E C 2.032 178.648 176.600 0.027 0.000 1.008 45 E CA 1.282 57.689 56.400 0.011 0.000 0.810 45 E CB -0.421 29.287 29.700 0.012 0.000 0.739 45 E HN 0.414 nan 8.360 nan 0.000 0.456 46 R N 0.518 121.023 120.500 0.009 0.000 2.066 46 R HA -0.098 4.242 4.340 0.000 0.000 0.232 46 R C 2.542 178.847 176.300 0.009 0.000 1.131 46 R CA 1.514 57.630 56.100 0.026 0.000 0.955 46 R CB -0.261 30.054 30.300 0.025 0.000 0.851 46 R HN 0.052 nan 8.270 nan 0.000 0.432 47 S N -0.326 115.369 115.700 -0.009 0.000 2.378 47 S HA -0.218 4.252 4.470 0.000 0.000 0.221 47 S C 2.091 176.680 174.600 -0.019 0.000 1.037 47 S CA 2.499 60.687 58.200 -0.020 0.000 1.069 47 S CB -0.660 62.525 63.200 -0.025 0.000 1.006 47 S HN 0.721 nan 8.310 nan 0.000 0.423 48 T N 0.903 115.446 114.554 -0.019 0.000 2.699 48 T HA -0.106 4.244 4.350 0.000 0.000 0.268 48 T C 1.870 176.557 174.700 -0.022 0.000 1.036 48 T CA 1.739 63.813 62.100 -0.044 0.000 1.147 48 T CB -0.849 67.993 68.868 -0.044 0.000 0.862 48 T HN 0.390 nan 8.240 nan 0.000 0.446 49 L N 0.557 121.827 121.223 0.078 0.000 2.263 49 L HA -0.084 4.256 4.340 0.000 0.000 0.216 49 L C 2.888 179.877 176.870 0.199 0.000 1.111 49 L CA 1.962 56.942 54.840 0.233 0.000 0.773 49 L CB -0.372 41.794 42.059 0.178 0.000 0.906 49 L HN 0.535 nan 8.230 nan 0.000 0.439 50 E N -1.046 119.189 120.200 0.058 0.000 2.162 50 E HA -0.118 4.233 4.350 0.000 0.000 0.193 50 E C 2.165 178.758 176.600 -0.012 0.000 0.953 50 E CA 0.828 57.237 56.400 0.016 0.000 0.849 50 E CB 0.210 29.886 29.700 -0.039 0.000 0.810 50 E HN 0.420 nan 8.360 nan 0.000 0.470 51 S N -0.031 115.639 115.700 -0.050 0.000 2.496 51 S HA 0.022 4.492 4.470 0.000 0.000 0.224 51 S C 1.787 176.297 174.600 -0.150 0.000 0.996 51 S CA 0.422 58.575 58.200 -0.079 0.000 0.927 51 S CB 0.151 63.307 63.200 -0.072 0.000 0.774 51 S HN 0.058 nan 8.310 nan 0.000 0.524 52 K N -0.577 119.663 120.400 -0.268 0.000 2.352 52 K HA 0.300 4.620 4.320 0.000 0.000 0.194 52 K C 0.178 176.314 176.600 -0.773 0.000 1.038 52 K CA 0.431 56.382 56.287 -0.561 0.000 1.023 52 K CB 0.132 32.160 32.500 -0.788 0.000 0.840 52 K HN 0.435 nan 8.250 nan 0.000 0.519 53 F N -0.878 119.068 119.950 -0.007 0.000 2.834 53 F HA 0.324 4.851 4.527 0.000 0.000 0.332 53 F C 0.712 176.507 175.800 -0.008 0.000 1.056 53 F CA 0.034 58.032 58.000 -0.004 0.000 1.178 53 F CB 1.274 40.275 39.000 0.001 0.000 1.037 53 F HN 0.011 nan 8.300 nan 0.000 0.580 54 G N 2.129 110.992 108.800 0.106 0.000 2.401 54 G HA2 0.043 4.003 3.960 0.000 0.000 0.283 54 G HA3 0.043 4.003 3.960 0.000 0.000 0.283 54 G C -0.564 174.373 174.900 0.062 0.000 1.117 54 G CA 0.055 45.190 45.100 0.057 0.000 1.051 54 G HN 0.773 nan 8.290 nan 0.000 0.510 55 V N -3.670 116.278 119.914 0.057 0.000 3.087 55 V HA 0.779 4.899 4.120 0.000 0.000 0.306 55 V C 0.117 176.188 176.094 -0.038 0.000 1.187 55 V CA -2.061 60.255 62.300 0.027 0.000 0.999 55 V CB 1.748 33.601 31.823 0.051 0.000 1.049 55 V HN 0.367 nan 8.190 nan 0.000 0.431 56 K N 2.071 122.418 120.400 -0.089 0.000 2.379 56 K HA 0.684 5.005 4.320 0.000 0.000 0.284 56 K C -0.099 176.256 176.600 -0.408 0.000 1.044 56 K CA 0.380 56.492 56.287 -0.292 0.000 0.974 56 K CB 1.375 33.705 32.500 -0.283 0.000 0.962 56 K HN 1.111 nan 8.250 nan 0.000 0.474 57 A N 4.234 126.763 122.820 -0.485 0.000 2.332 57 A HA 0.493 4.813 4.320 0.000 0.000 0.300 57 A C -1.491 175.899 177.584 -0.323 0.000 1.153 57 A CA -0.769 51.099 52.037 -0.282 0.000 0.764 57 A CB 0.326 19.285 19.000 -0.068 0.000 1.174 57 A HN 0.606 nan 8.150 nan 0.000 0.467 58 Y N 0.694 121.033 120.300 0.065 0.000 2.409 58 Y HA 0.580 5.130 4.550 0.000 0.000 0.339 58 Y C -0.275 175.698 175.900 0.120 0.000 1.033 58 Y CA -1.135 57.009 58.100 0.072 0.000 1.094 58 Y CB 1.090 39.562 38.460 0.020 0.000 1.210 58 Y HN 0.672 nan 8.280 nan 0.000 0.456 59 Y N 2.813 123.215 120.300 0.170 0.000 2.419 59 Y HA 0.785 5.335 4.550 0.000 0.000 0.328 59 Y C -1.539 174.432 175.900 0.117 0.000 1.162 59 Y CA -1.768 56.404 58.100 0.121 0.000 1.174 59 Y CB 1.094 39.595 38.460 0.069 0.000 1.228 59 Y HN 0.599 nan 8.280 nan 0.000 0.473 60 L N 5.455 126.102 121.223 -0.961 0.000 2.580 60 L HA 0.253 4.593 4.340 0.000 0.000 0.266 60 L C -1.279 175.100 176.870 -0.818 0.000 0.955 60 L CA -0.786 53.684 54.840 -0.616 0.000 0.886 60 L CB 1.801 43.837 42.059 -0.038 0.000 1.263 60 L HN 0.672 nan 8.230 nan 0.000 0.406 61 N N 2.651 120.925 118.700 -0.709 0.000 2.514 61 N HA 0.741 5.481 4.740 0.000 0.000 0.277 61 N C -0.850 174.493 175.510 -0.280 0.000 1.126 61 N CA 0.055 52.821 53.050 -0.474 0.000 0.978 61 N CB 1.479 39.776 38.487 -0.317 0.000 1.106 61 N HN 0.733 nan 8.380 nan 0.000 0.461 62 A N 2.439 125.101 122.820 -0.263 0.000 2.530 62 A HA 0.203 4.523 4.320 0.000 0.000 0.297 62 A C -1.543 176.073 177.584 0.053 0.000 1.059 62 A CA -0.875 51.093 52.037 -0.114 0.000 0.782 62 A CB 0.602 19.458 19.000 -0.240 0.000 1.301 62 A HN 0.711 nan 8.150 nan 0.000 0.394 63 D N 2.823 123.321 120.400 0.162 0.000 2.346 63 D HA 0.207 4.847 4.640 0.000 0.000 0.267 63 D C 0.810 177.113 176.300 0.006 0.000 1.320 63 D CA 0.022 54.106 54.000 0.141 0.000 0.951 63 D CB 0.124 40.982 40.800 0.097 0.000 1.079 63 D HN 0.435 nan 8.370 nan 0.000 0.509 64 L N 2.796 123.999 121.223 -0.033 0.000 2.551 64 L HA -0.083 4.257 4.340 0.000 0.000 0.228 64 L C 2.198 179.053 176.870 -0.025 0.000 1.153 64 L CA 0.662 55.457 54.840 -0.076 0.000 0.851 64 L CB -0.411 41.585 42.059 -0.104 0.000 0.959 64 L HN 0.416 nan 8.230 nan 0.000 0.451 65 S N -2.228 113.462 115.700 -0.017 0.000 2.522 65 S HA -0.079 4.391 4.470 0.000 0.000 0.227 65 S C 0.742 175.349 174.600 0.012 0.000 0.986 65 S CA -0.094 58.106 58.200 -0.001 0.000 0.929 65 S CB -0.216 62.973 63.200 -0.017 0.000 0.769 65 S HN 0.325 nan 8.310 nan 0.000 0.529 66 D N 1.353 121.749 120.400 -0.006 0.000 2.313 66 D HA 0.608 5.248 4.640 0.000 0.000 0.239 66 D C 1.093 177.347 176.300 -0.076 0.000 1.142 66 D CA 0.096 54.082 54.000 -0.023 0.000 0.847 66 D CB 1.350 42.139 40.800 -0.019 0.000 1.082 66 D HN 0.117 nan 8.370 nan 0.000 0.480 67 A N 3.944 126.680 122.820 -0.140 0.000 1.986 67 A HA -0.266 4.054 4.320 0.000 0.000 0.220 67 A C 1.867 179.198 177.584 -0.422 0.000 1.171 67 A CA 1.852 53.587 52.037 -0.503 0.000 0.640 67 A CB -0.376 18.262 19.000 -0.604 0.000 0.811 67 A HN 0.596 nan 8.150 nan 0.000 0.451 68 Q N -0.865 118.811 119.800 -0.206 0.000 2.134 68 Q HA 0.241 4.581 4.340 0.000 0.000 0.195 68 Q C 2.112 178.069 176.000 -0.072 0.000 0.958 68 Q CA 1.708 57.433 55.803 -0.130 0.000 0.840 68 Q CB -0.608 28.083 28.738 -0.078 0.000 0.918 68 Q HN 0.487 nan 8.270 nan 0.000 0.467 69 A N -0.342 122.450 122.820 -0.047 0.000 1.892 69 A HA -0.242 4.078 4.320 0.000 0.000 0.218 69 A C 2.347 179.944 177.584 0.022 0.000 1.188 69 A CA 2.317 54.352 52.037 -0.005 0.000 0.631 69 A CB -1.511 17.488 19.000 -0.002 0.000 0.822 69 A HN 0.508 nan 8.150 nan 0.000 0.447 70 T N -1.393 113.153 114.554 -0.014 0.000 2.788 70 T HA -0.157 4.193 4.350 0.000 0.000 0.268 70 T C 2.081 176.838 174.700 0.095 0.000 1.044 70 T CA 1.803 63.917 62.100 0.024 0.000 1.139 70 T CB -0.258 68.609 68.868 -0.002 0.000 0.867 70 T HN 0.564 nan 8.240 nan 0.000 0.454 71 R N 0.109 120.611 120.500 0.002 0.000 2.073 71 R HA 0.005 4.345 4.340 0.000 0.000 0.229 71 R C 2.216 178.524 176.300 0.013 0.000 1.120 71 R CA 1.824 57.920 56.100 -0.008 0.000 0.967 71 R CB -0.220 30.036 30.300 -0.074 0.000 0.862 71 R HN 0.430 nan 8.270 nan 0.000 0.436 72 D N -0.008 120.402 120.400 0.017 0.000 2.178 72 D HA -0.158 4.482 4.640 0.000 0.000 0.202 72 D C 1.364 177.676 176.300 0.020 0.000 0.974 72 D CA 0.756 54.758 54.000 0.004 0.000 0.841 72 D CB -0.091 40.711 40.800 0.004 0.000 0.953 72 D HN 0.076 nan 8.370 nan 0.000 0.478 73 F N 1.691 121.601 119.950 -0.066 0.000 2.065 73 F HA -0.237 4.290 4.527 0.000 0.000 0.298 73 F C 1.919 177.675 175.800 -0.072 0.000 1.112 73 F CA 1.482 59.440 58.000 -0.071 0.000 1.212 73 F CB -0.491 38.472 39.000 -0.062 0.000 0.975 73 F HN 0.048 nan 8.300 nan 0.000 0.476 74 I N 0.269 120.719 120.570 -0.200 0.000 2.439 74 I HA 0.071 4.241 4.170 0.000 0.000 0.251 74 I C 2.203 178.170 176.117 -0.250 0.000 1.139 74 I CA 1.609 62.715 61.300 -0.322 0.000 1.438 74 I CB -1.334 36.619 38.000 -0.079 0.000 1.085 74 I HN 0.092 nan 8.210 nan 0.000 0.427 75 A N 0.771 123.497 122.820 -0.156 0.000 1.972 75 A HA -0.175 4.145 4.320 0.000 0.000 0.219 75 A C 2.201 179.685 177.584 -0.167 0.000 1.169 75 A CA 1.924 53.885 52.037 -0.128 0.000 0.635 75 A CB -0.565 18.385 19.000 -0.084 0.000 0.810 75 A HN 0.423 nan 8.150 nan 0.000 0.446 76 K N -0.204 120.069 120.400 -0.213 0.000 2.021 76 K HA 0.218 4.538 4.320 0.000 0.000 0.205 76 K C 2.205 178.616 176.600 -0.315 0.000 1.047 76 K CA 1.249 57.398 56.287 -0.229 0.000 0.943 76 K CB -0.714 31.663 32.500 -0.204 0.000 0.725 76 K HN 0.342 nan 8.250 nan 0.000 0.439 77 A N 0.813 123.351 122.820 -0.471 0.000 1.986 77 A HA -0.195 4.126 4.320 0.000 0.000 0.220 77 A C 2.275 179.665 177.584 -0.324 0.000 1.171 77 A CA 2.231 53.983 52.037 -0.476 0.000 0.640 77 A CB -0.890 17.711 19.000 -0.665 0.000 0.811 77 A HN 0.317 nan 8.150 nan 0.000 0.451 78 A N -0.638 122.026 122.820 -0.261 0.000 1.929 78 A HA -0.111 4.209 4.320 0.000 0.000 0.216 78 A C 2.043 179.518 177.584 -0.182 0.000 1.176 78 A CA 1.616 53.543 52.037 -0.182 0.000 0.628 78 A CB -0.430 18.489 19.000 -0.136 0.000 0.816 78 A HN 0.678 nan 8.150 nan 0.000 0.444 79 E N 0.038 120.122 120.200 -0.193 0.000 2.072 79 E HA -0.077 4.273 4.350 0.000 0.000 0.191 79 E C 2.154 178.605 176.600 -0.248 0.000 0.985 79 E CA 0.922 57.216 56.400 -0.176 0.000 0.801 79 E CB -0.267 29.344 29.700 -0.148 0.000 0.750 79 E HN 0.492 nan 8.360 nan 0.000 0.452 80 A N 1.568 124.177 122.820 -0.352 0.000 1.842 80 A HA -0.217 4.103 4.320 0.000 0.000 0.217 80 A C 2.241 179.361 177.584 -0.773 0.000 1.206 80 A CA 1.804 53.469 52.037 -0.620 0.000 0.630 80 A CB -1.072 17.499 19.000 -0.716 0.000 0.839 80 A HN 0.347 nan 8.150 nan 0.000 0.447 81 L N -1.186 119.687 121.223 -0.584 0.000 2.265 81 L HA 0.046 4.386 4.340 0.000 0.000 0.215 81 L C 1.659 178.451 176.870 -0.130 0.000 1.117 81 L CA 0.661 55.336 54.840 -0.274 0.000 0.782 81 L CB -0.763 41.235 42.059 -0.103 0.000 0.914 81 L HN 0.749 nan 8.230 nan 0.000 0.441 82 G N -0.083 108.626 108.800 -0.151 0.000 2.248 82 G HA2 0.069 4.029 3.960 0.000 0.000 0.263 82 G HA3 0.069 4.029 3.960 0.000 0.000 0.263 82 G C 0.352 175.217 174.900 -0.058 0.000 1.082 82 G CA 0.087 45.135 45.100 -0.086 0.000 0.863 82 G HN 0.871 nan 8.290 nan 0.000 0.495 83 G N -1.538 107.220 108.800 -0.069 0.000 2.359 83 G HA2 0.500 4.460 3.960 0.000 0.000 0.303 83 G HA3 0.500 4.460 3.960 0.000 0.000 0.303 83 G C -1.244 173.634 174.900 -0.037 0.000 1.293 83 G CA -0.233 44.843 45.100 -0.041 0.000 0.964 83 G HN 1.532 nan 8.290 nan 0.000 0.531 84 L N -0.168 121.051 121.223 -0.006 0.000 2.614 84 L HA 0.578 4.919 4.340 0.000 0.000 0.264 84 L C -0.848 176.059 176.870 0.061 0.000 0.940 84 L CA -0.580 54.264 54.840 0.007 0.000 0.903 84 L CB 1.983 44.026 42.059 -0.026 0.000 1.306 84 L HN 0.638 nan 8.230 nan 0.000 0.410 85 D N 4.176 124.639 120.400 0.104 0.000 2.479 85 D HA 0.403 5.043 4.640 0.000 0.000 0.216 85 D C -0.548 175.852 176.300 0.166 0.000 1.110 85 D CA 0.436 54.571 54.000 0.224 0.000 0.841 85 D CB 0.935 41.936 40.800 0.334 0.000 1.040 85 D HN 0.237 nan 8.370 nan 0.000 0.505 86 I N 1.542 122.168 120.570 0.094 0.000 2.586 86 I HA 0.255 4.425 4.170 0.000 0.000 0.288 86 I C -1.677 174.458 176.117 0.030 0.000 1.147 86 I CA -1.038 60.294 61.300 0.053 0.000 1.047 86 I CB 2.477 40.524 38.000 0.077 0.000 1.244 86 I HN -0.202 nan 8.210 nan 0.000 0.429 87 L N 8.299 129.527 121.223 0.010 0.000 2.322 87 L HA 0.684 5.024 4.340 0.000 0.000 0.281 87 L C -1.091 175.791 176.870 0.020 0.000 1.014 87 L CA -0.439 54.413 54.840 0.020 0.000 0.815 87 L CB 1.829 43.895 42.059 0.011 0.000 1.247 87 L HN 0.340 nan 8.230 nan 0.000 0.421 88 V N 4.979 124.917 119.914 0.040 0.000 2.349 88 V HA 0.422 4.543 4.120 0.000 0.000 0.284 88 V C -0.475 175.644 176.094 0.042 0.000 1.014 88 V CA -0.618 61.702 62.300 0.034 0.000 0.826 88 V CB 1.149 32.995 31.823 0.038 0.000 1.009 88 V HN 0.823 nan 8.190 nan 0.000 0.431 89 N N 3.467 122.181 118.700 0.024 0.000 2.406 89 N HA 0.258 4.998 4.740 0.000 0.000 0.251 89 N C 0.713 176.228 175.510 0.009 0.000 1.069 89 N CA -0.308 52.753 53.050 0.019 0.000 0.947 89 N CB 0.726 39.217 38.487 0.005 0.000 1.111 89 N HN 0.748 nan 8.380 nan 0.000 0.497 90 N N 1.843 120.554 118.700 0.018 0.000 2.266 90 N HA 0.143 4.883 4.740 0.000 0.000 0.217 90 N C -0.161 175.362 175.510 0.021 0.000 1.211 90 N CA -0.282 52.781 53.050 0.021 0.000 0.881 90 N CB 0.428 38.937 38.487 0.038 0.000 1.153 90 N HN 0.477 nan 8.380 nan 0.000 0.489 91 A N -0.083 122.746 122.820 0.015 0.000 2.555 91 A HA 0.517 4.838 4.320 0.000 0.000 0.233 91 A C 0.673 178.263 177.584 0.009 0.000 1.060 91 A CA 0.795 52.841 52.037 0.015 0.000 0.759 91 A CB -0.548 18.449 19.000 -0.005 0.000 0.995 91 A HN 0.581 nan 8.150 nan 0.000 0.506 92 G N 0.452 109.269 108.800 0.028 0.000 2.404 92 G HA2 0.523 4.484 3.960 0.000 0.000 0.298 92 G HA3 0.523 4.484 3.960 0.000 0.000 0.298 92 G C -0.889 174.062 174.900 0.084 0.000 1.577 92 G CA -0.134 44.989 45.100 0.038 0.000 0.847 92 G HN 1.455 nan 8.290 nan 0.000 0.598 93 I N -2.165 118.463 120.570 0.097 0.000 3.023 93 I HA 0.795 4.965 4.170 0.000 0.000 0.312 93 I C -0.776 175.458 176.117 0.195 0.000 1.056 93 I CA -1.258 60.108 61.300 0.108 0.000 1.033 93 I CB 1.826 39.857 38.000 0.052 0.000 1.233 93 I HN 0.492 nan 8.210 nan 0.000 0.462 94 Q N 0.990 120.869 119.800 0.131 0.000 2.433 94 Q HA 0.546 4.886 4.340 0.000 0.000 0.279 94 Q C -1.712 174.394 176.000 0.178 0.000 1.105 94 Q CA -0.594 55.266 55.803 0.095 0.000 0.815 94 Q CB 2.954 31.633 28.738 -0.100 0.000 1.403 94 Q HN 0.895 nan 8.270 nan 0.000 0.435 95 H N -1.030 118.066 119.070 0.042 0.000 3.094 95 H HA 0.430 4.986 4.556 0.000 0.000 0.335 95 H C -1.653 173.701 175.328 0.045 0.000 1.254 95 H CA -0.029 56.023 56.048 0.007 0.000 1.240 95 H CB 1.593 31.335 29.762 -0.034 0.000 1.936 95 H HN 0.456 nan 8.280 nan 0.000 0.536 96 T N 2.546 116.795 114.554 -0.509 0.000 2.848 96 T HA 0.877 5.227 4.350 0.000 0.000 0.285 96 T C -1.291 173.172 174.700 -0.395 0.000 0.995 96 T CA 0.073 62.014 62.100 -0.264 0.000 0.970 96 T CB 1.092 69.863 68.868 -0.161 0.000 0.976 96 T HN 0.831 nan 8.240 nan 0.000 0.441 97 A N 4.543 127.304 122.820 -0.097 0.000 2.586 97 A HA 0.662 4.982 4.320 0.000 0.000 0.298 97 A C -3.333 174.352 177.584 0.169 0.000 1.013 97 A CA -1.361 50.640 52.037 -0.060 0.000 0.707 97 A CB 0.685 19.532 19.000 -0.256 0.000 1.276 97 A HN 0.514 nan 8.150 nan 0.000 0.414 98 P HA 0.255 nan 4.420 nan 0.000 0.267 98 P C 1.180 178.591 177.300 0.186 0.000 1.205 98 P CA -0.060 63.115 63.100 0.125 0.000 0.765 98 P CB 0.298 32.040 31.700 0.070 0.000 0.828 99 I N 2.615 123.292 120.570 0.177 0.000 2.161 99 I HA -0.349 3.821 4.170 0.000 0.000 0.246 99 I C 2.053 178.252 176.117 0.137 0.000 1.048 99 I CA 1.801 63.196 61.300 0.157 0.000 1.314 99 I CB -0.496 37.536 38.000 0.053 0.000 1.014 99 I HN 0.525 nan 8.210 nan 0.000 0.418 100 E N 1.343 121.595 120.200 0.086 0.000 2.526 100 E HA -0.144 4.207 4.350 0.000 0.000 0.198 100 E C 0.529 177.173 176.600 0.073 0.000 1.091 100 E CA 0.791 57.225 56.400 0.058 0.000 0.880 100 E CB -0.243 29.477 29.700 0.032 0.000 0.873 100 E HN 0.655 nan 8.360 nan 0.000 0.527 101 E N -0.206 120.063 120.200 0.116 0.000 2.846 101 E HA 0.174 4.524 4.350 0.000 0.000 0.211 101 E C -1.060 175.614 176.600 0.123 0.000 0.975 101 E CA -0.348 56.107 56.400 0.091 0.000 1.211 101 E CB 0.205 29.936 29.700 0.052 0.000 1.052 101 E HN 0.064 nan 8.360 nan 0.000 0.487 102 F N 3.106 123.102 119.950 0.077 0.000 2.405 102 F HA 0.266 4.793 4.527 0.000 0.000 0.358 102 F C -2.067 173.815 175.800 0.136 0.000 1.151 102 F CA -2.495 55.591 58.000 0.143 0.000 1.161 102 F CB 0.593 39.696 39.000 0.171 0.000 1.245 102 F HN -0.151 nan 8.300 nan 0.000 0.545 103 P HA -0.153 nan 4.420 nan 0.000 0.255 103 P C 1.000 178.459 177.300 0.265 0.000 1.161 103 P CA 0.272 63.447 63.100 0.125 0.000 0.768 103 P CB 0.357 32.050 31.700 -0.012 0.000 0.746 104 V N 0.899 120.929 119.914 0.193 0.000 2.453 104 V HA -0.306 3.814 4.120 0.000 0.000 0.252 104 V C 1.253 177.492 176.094 0.241 0.000 1.068 104 V CA 2.110 64.532 62.300 0.203 0.000 1.070 104 V CB -1.080 30.795 31.823 0.088 0.000 0.664 104 V HN 0.292 nan 8.190 nan 0.000 0.461 105 D N 0.559 121.049 120.400 0.150 0.000 2.087 105 D HA -0.121 4.519 4.640 0.000 0.000 0.192 105 D C 2.226 178.599 176.300 0.122 0.000 0.993 105 D CA 1.572 55.633 54.000 0.101 0.000 0.828 105 D CB -0.350 40.467 40.800 0.030 0.000 0.968 105 D HN 0.319 nan 8.370 nan 0.000 0.448 106 K N 0.303 120.764 120.400 0.101 0.000 2.044 106 K HA -0.168 4.153 4.320 0.000 0.000 0.210 106 K C 2.054 178.843 176.600 0.314 0.000 1.049 106 K CA 0.752 57.096 56.287 0.093 0.000 0.927 106 K CB -0.705 31.720 32.500 -0.124 0.000 0.713 106 K HN 0.419 nan 8.250 nan 0.000 0.443 107 W N 2.763 124.256 121.300 0.322 0.000 2.317 107 W HA -0.268 4.393 4.660 0.000 0.000 0.318 107 W C 1.416 177.984 176.519 0.081 0.000 1.227 107 W CA 1.627 59.081 57.345 0.183 0.000 1.269 107 W CB -0.569 28.950 29.460 0.097 0.000 1.155 107 W HN 0.143 nan 8.180 nan 0.000 0.484 108 N N 0.907 119.775 118.700 0.279 0.000 2.104 108 N HA -0.178 4.562 4.740 0.000 0.000 0.190 108 N C 1.929 177.432 175.510 -0.011 0.000 1.024 108 N CA 2.430 55.562 53.050 0.137 0.000 0.853 108 N CB -1.038 37.557 38.487 0.180 0.000 1.008 108 N HN 0.245 nan 8.380 nan 0.000 0.424 109 A N 1.198 124.023 122.820 0.008 0.000 1.835 109 A HA -0.097 4.224 4.320 0.000 0.000 0.215 109 A C 2.277 179.824 177.584 -0.062 0.000 1.199 109 A CA 1.197 53.221 52.037 -0.022 0.000 0.615 109 A CB -0.839 18.152 19.000 -0.016 0.000 0.838 109 A HN 0.124 nan 8.150 nan 0.000 0.444 110 I N -0.601 119.932 120.570 -0.062 0.000 2.194 110 I HA -0.251 3.920 4.170 0.000 0.000 0.246 110 I C 2.233 178.220 176.117 -0.216 0.000 1.093 110 I CA 1.251 62.498 61.300 -0.089 0.000 1.355 110 I CB -0.429 37.551 38.000 -0.033 0.000 1.046 110 I HN 0.356 nan 8.210 nan 0.000 0.413 111 I N -0.019 120.327 120.570 -0.373 0.000 2.361 111 I HA -0.248 3.922 4.170 0.000 0.000 0.251 111 I C 2.379 178.375 176.117 -0.201 0.000 1.133 111 I CA 1.474 62.525 61.300 -0.415 0.000 1.413 111 I CB -0.401 37.202 38.000 -0.660 0.000 1.073 111 I HN 0.190 nan 8.210 nan 0.000 0.424 112 A N -0.481 122.267 122.820 -0.121 0.000 1.874 112 A HA -0.039 4.281 4.320 0.000 0.000 0.214 112 A C 2.054 179.625 177.584 -0.021 0.000 1.189 112 A CA 1.157 53.173 52.037 -0.036 0.000 0.615 112 A CB -0.764 18.234 19.000 -0.003 0.000 0.830 112 A HN 0.320 nan 8.150 nan 0.000 0.443 113 L N 0.462 121.661 121.223 -0.040 0.000 2.027 113 L HA -0.111 4.229 4.340 0.000 0.000 0.206 113 L C 1.981 178.824 176.870 -0.046 0.000 1.074 113 L CA 1.875 56.696 54.840 -0.031 0.000 0.745 113 L CB -0.834 41.206 42.059 -0.031 0.000 0.898 113 L HN 0.347 nan 8.230 nan 0.000 0.433 114 N N -1.271 117.379 118.700 -0.083 0.000 2.354 114 N HA -0.080 4.661 4.740 0.000 0.000 0.179 114 N C 1.400 176.835 175.510 -0.125 0.000 1.021 114 N CA 0.744 53.721 53.050 -0.122 0.000 0.887 114 N CB 0.013 38.379 38.487 -0.201 0.000 0.974 114 N HN 0.157 nan 8.380 nan 0.000 0.437 115 L N -0.711 120.443 121.223 -0.114 0.000 2.783 115 L HA 0.307 4.647 4.340 0.000 0.000 0.174 115 L C 1.818 178.667 176.870 -0.034 0.000 1.235 115 L CA 0.975 55.758 54.840 -0.095 0.000 0.862 115 L CB -0.917 41.061 42.059 -0.135 0.000 1.249 115 L HN -0.120 nan 8.230 nan 0.000 0.518 116 S N 0.585 116.273 115.700 -0.021 0.000 2.374 116 S HA -0.238 4.233 4.470 0.000 0.000 0.227 116 S C 2.053 176.696 174.600 0.072 0.000 1.037 116 S CA 1.426 59.647 58.200 0.035 0.000 1.024 116 S CB -0.765 62.487 63.200 0.087 0.000 0.861 116 S HN 0.630 nan 8.310 nan 0.000 0.456 117 A N 1.071 123.942 122.820 0.085 0.000 1.892 117 A HA -0.128 4.192 4.320 0.000 0.000 0.218 117 A C 2.353 179.967 177.584 0.051 0.000 1.188 117 A CA 1.953 54.044 52.037 0.091 0.000 0.631 117 A CB -1.028 17.991 19.000 0.031 0.000 0.822 117 A HN 0.373 nan 8.150 nan 0.000 0.447 118 V N -0.965 118.962 119.914 0.022 0.000 2.407 118 V HA -0.224 3.896 4.120 0.000 0.000 0.248 118 V C 2.280 178.386 176.094 0.021 0.000 1.055 118 V CA 2.019 64.326 62.300 0.012 0.000 1.049 118 V CB -1.020 30.800 31.823 -0.005 0.000 0.662 118 V HN 0.676 nan 8.190 nan 0.000 0.455 119 F N 1.080 120.951 119.950 -0.131 0.000 2.075 119 F HA -0.206 4.321 4.527 0.000 0.000 0.297 119 F C 2.513 178.223 175.800 -0.149 0.000 1.113 119 F CA 2.026 59.914 58.000 -0.186 0.000 1.218 119 F CB -0.750 38.061 39.000 -0.315 0.000 0.984 119 F HN 0.251 nan 8.300 nan 0.000 0.472 120 H N 0.093 118.904 119.070 -0.433 0.000 2.326 120 H HA 0.008 4.564 4.556 0.000 0.000 0.301 120 H C 2.589 177.755 175.328 -0.270 0.000 1.081 120 H CA 1.228 56.976 56.048 -0.501 0.000 1.334 120 H CB -1.256 28.369 29.762 -0.227 0.000 1.385 120 H HN 0.437 nan 8.280 nan 0.000 0.504 121 G N 0.464 109.262 108.800 -0.003 0.000 2.529 121 G HA2 -0.331 3.629 3.960 0.000 0.000 0.219 121 G HA3 -0.331 3.629 3.960 0.000 0.000 0.219 121 G C 1.817 176.699 174.900 -0.031 0.000 1.177 121 G CA 2.125 47.237 45.100 0.019 0.000 0.773 121 G HN 0.399 nan 8.290 nan 0.000 0.573 122 T N 1.830 116.347 114.554 -0.062 0.000 2.684 122 T HA -0.053 4.297 4.350 0.000 0.000 0.267 122 T C 2.798 177.444 174.700 -0.089 0.000 1.036 122 T CA 1.876 63.938 62.100 -0.062 0.000 1.148 122 T CB -0.566 68.275 68.868 -0.043 0.000 0.863 122 T HN 0.450 nan 8.240 nan 0.000 0.436 123 A N 1.641 124.359 122.820 -0.170 0.000 1.892 123 A HA -0.000 4.320 4.320 0.000 0.000 0.218 123 A C 2.668 180.195 177.584 -0.096 0.000 1.188 123 A CA 2.188 54.127 52.037 -0.164 0.000 0.631 123 A CB -1.218 17.596 19.000 -0.310 0.000 0.822 123 A HN 0.555 nan 8.150 nan 0.000 0.447 124 A N -0.635 122.134 122.820 -0.085 0.000 1.898 124 A HA 0.254 4.574 4.320 0.000 0.000 0.216 124 A C 2.479 180.034 177.584 -0.048 0.000 1.181 124 A CA 1.929 53.932 52.037 -0.057 0.000 0.620 124 A CB -0.891 18.084 19.000 -0.042 0.000 0.819 124 A HN 1.064 nan 8.150 nan 0.000 0.442 125 A N -0.197 122.597 122.820 -0.043 0.000 1.929 125 A HA 0.073 4.393 4.320 0.000 0.000 0.216 125 A C 2.107 179.670 177.584 -0.036 0.000 1.176 125 A CA 1.193 53.207 52.037 -0.037 0.000 0.628 125 A CB -0.583 18.400 19.000 -0.028 0.000 0.816 125 A HN 0.450 nan 8.150 nan 0.000 0.444 126 L N -0.423 120.776 121.223 -0.040 0.000 2.013 126 L HA -0.179 4.161 4.340 0.000 0.000 0.212 126 L C -0.407 176.447 176.870 -0.027 0.000 1.073 126 L CA 1.800 56.619 54.840 -0.036 0.000 0.753 126 L CB -1.675 40.364 42.059 -0.034 0.000 0.890 126 L HN 0.235 nan 8.230 nan 0.000 0.432 127 P HA -0.207 nan 4.420 nan 0.000 0.214 127 P C 1.823 179.114 177.300 -0.015 0.000 1.163 127 P CA 1.453 64.541 63.100 -0.020 0.000 0.889 127 P CB -0.063 31.623 31.700 -0.023 0.000 0.790 128 I N -1.475 119.084 120.570 -0.018 0.000 2.091 128 I HA -0.266 3.904 4.170 0.000 0.000 0.239 128 I C 2.358 178.479 176.117 0.007 0.000 1.061 128 I CA 2.118 63.412 61.300 -0.010 0.000 1.317 128 I CB -1.647 36.343 38.000 -0.017 0.000 1.031 128 I HN 0.033 nan 8.210 nan 0.000 0.401 129 M N -0.043 119.558 119.600 0.003 0.000 2.117 129 M HA -0.237 4.243 4.480 0.000 0.000 0.262 129 M C 2.360 178.665 176.300 0.009 0.000 1.065 129 M CA 1.769 57.075 55.300 0.011 0.000 1.114 129 M CB -0.586 31.997 32.600 -0.028 0.000 1.361 129 M HN 0.256 nan 8.290 nan 0.000 0.408 130 Q N 0.125 119.922 119.800 -0.006 0.000 2.170 130 Q HA -0.173 4.167 4.340 0.000 0.000 0.203 130 Q C 2.076 178.082 176.000 0.009 0.000 0.976 130 Q CA 1.412 57.212 55.803 -0.005 0.000 0.858 130 Q CB -0.091 28.641 28.738 -0.011 0.000 0.907 130 Q HN 0.417 nan 8.270 nan 0.000 0.433 131 K N 0.495 120.902 120.400 0.011 0.000 2.076 131 K HA -0.135 4.185 4.320 0.000 0.000 0.204 131 K C 1.966 178.584 176.600 0.030 0.000 1.051 131 K CA 1.016 57.312 56.287 0.015 0.000 0.949 131 K CB 0.164 32.668 32.500 0.007 0.000 0.726 131 K HN 0.193 nan 8.250 nan 0.000 0.443 132 Q N -0.708 119.119 119.800 0.045 0.000 2.181 132 Q HA -0.085 4.255 4.340 0.000 0.000 0.205 132 Q C 0.995 177.059 176.000 0.107 0.000 0.980 132 Q CA 1.186 57.034 55.803 0.075 0.000 0.862 132 Q CB 0.006 28.812 28.738 0.113 0.000 0.905 132 Q HN 0.642 nan 8.270 nan 0.000 0.429 133 G N -0.202 108.657 108.800 0.099 0.000 2.136 133 G HA2 -0.239 3.721 3.960 0.000 0.000 0.242 133 G HA3 -0.239 3.721 3.960 0.000 0.000 0.242 133 G C -0.703 174.321 174.900 0.207 0.000 0.989 133 G CA 0.260 45.424 45.100 0.107 0.000 0.682 133 G HN 0.324 nan 8.290 nan 0.000 0.522 134 W N -0.442 120.844 121.300 -0.022 0.000 3.372 134 W HA 0.537 5.197 4.660 0.000 0.000 0.315 134 W C -0.339 176.164 176.519 -0.027 0.000 1.223 134 W CA -0.046 57.284 57.345 -0.025 0.000 1.202 134 W CB 1.677 31.123 29.460 -0.025 0.000 1.367 134 W HN 1.025 nan 8.180 nan 0.000 0.531 135 G N 4.540 112.834 108.800 -0.844 0.000 2.473 135 G HA2 0.430 4.390 3.960 0.000 0.000 0.298 135 G HA3 0.430 4.390 3.960 0.000 0.000 0.298 135 G C -2.228 172.347 174.900 -0.542 0.000 1.575 135 G CA -0.956 43.861 45.100 -0.471 0.000 0.846 135 G HN 0.251 nan 8.290 nan 0.000 0.585 136 R N 1.297 121.619 120.500 -0.297 0.000 2.473 136 R HA 0.437 4.777 4.340 0.000 0.000 0.303 136 R C -0.765 175.463 176.300 -0.120 0.000 1.002 136 R CA -0.674 55.288 56.100 -0.229 0.000 0.884 136 R CB 1.624 31.830 30.300 -0.158 0.000 1.173 136 R HN 0.514 nan 8.270 nan 0.000 0.464 137 I N 4.990 125.490 120.570 -0.116 0.000 2.354 137 I HA 0.338 4.508 4.170 0.000 0.000 0.286 137 I C -0.045 176.036 176.117 -0.061 0.000 1.007 137 I CA -0.708 60.550 61.300 -0.070 0.000 1.167 137 I CB 1.343 39.304 38.000 -0.065 0.000 1.320 137 I HN 0.256 nan 8.210 nan 0.000 0.458 138 I N 5.836 126.383 120.570 -0.039 0.000 2.371 138 I HA 0.281 4.451 4.170 0.000 0.000 0.282 138 I C -0.213 175.892 176.117 -0.021 0.000 1.031 138 I CA -0.565 60.718 61.300 -0.030 0.000 1.180 138 I CB 0.398 38.389 38.000 -0.016 0.000 1.336 138 I HN 0.540 nan 8.210 nan 0.000 0.467 139 N N 5.907 124.589 118.700 -0.030 0.000 2.434 139 N HA 0.383 5.123 4.740 0.000 0.000 0.272 139 N C -0.394 175.094 175.510 -0.036 0.000 1.040 139 N CA -0.650 52.381 53.050 -0.032 0.000 0.956 139 N CB 1.615 40.077 38.487 -0.043 0.000 1.108 139 N HN 0.332 nan 8.380 nan 0.000 0.481 140 I N 2.946 123.499 120.570 -0.028 0.000 2.329 140 I HA 0.121 4.291 4.170 0.000 0.000 0.295 140 I C 0.910 176.994 176.117 -0.054 0.000 1.109 140 I CA 0.199 61.484 61.300 -0.026 0.000 1.297 140 I CB 0.091 38.091 38.000 -0.001 0.000 1.433 140 I HN 0.629 nan 8.210 nan 0.000 0.509 141 A N 4.088 126.863 122.820 -0.075 0.000 3.754 141 A HA 0.829 5.149 4.320 0.000 0.000 0.165 141 A C 0.529 178.053 177.584 -0.101 0.000 1.775 141 A CA 0.414 52.380 52.037 -0.118 0.000 1.457 141 A CB 0.328 19.244 19.000 -0.139 0.000 1.597 141 A HN 0.561 nan 8.150 nan 0.000 0.658 142 S N -5.396 110.224 115.700 -0.133 0.000 2.663 142 S HA 0.445 4.915 4.470 0.000 0.000 0.264 142 S C 0.345 174.766 174.600 -0.298 0.000 1.112 142 S CA 0.588 58.709 58.200 -0.132 0.000 0.823 142 S CB 0.263 63.505 63.200 0.069 0.000 1.111 142 S HN 1.738 nan 8.310 nan 0.000 0.476 143 A N 0.405 122.891 122.820 -0.557 0.000 2.066 143 A HA 0.110 4.430 4.320 0.000 0.000 0.218 143 A C 1.148 178.293 177.584 -0.731 0.000 1.157 143 A CA 1.558 53.052 52.037 -0.906 0.000 0.670 143 A CB -1.017 16.811 19.000 -1.953 0.000 0.804 143 A HN 0.842 nan 8.150 nan 0.000 0.453 144 H N -1.052 117.824 119.070 -0.322 0.000 2.553 144 H HA 0.175 4.731 4.556 0.000 0.000 0.269 144 H C 1.821 177.101 175.328 -0.080 0.000 1.011 144 H CA 0.557 56.561 56.048 -0.074 0.000 1.150 144 H CB 0.205 30.056 29.762 0.148 0.000 1.339 144 H HN 0.471 nan 8.280 nan 0.000 0.604 145 G N -0.733 107.924 108.800 -0.238 0.000 3.126 145 G HA2 0.126 4.086 3.960 0.000 0.000 0.224 145 G HA3 0.126 4.086 3.960 0.000 0.000 0.224 145 G C 0.868 175.233 174.900 -0.891 0.000 1.142 145 G CA -0.062 44.733 45.100 -0.509 0.000 0.759 145 G HN 0.306 nan 8.290 nan 0.000 0.550 146 L N -0.405 120.481 121.223 -0.562 0.000 2.806 146 L HA 0.294 4.635 4.340 0.000 0.000 0.242 146 L C 0.459 177.284 176.870 -0.075 0.000 1.068 146 L CA 0.068 54.692 54.840 -0.360 0.000 0.923 146 L CB 0.670 42.580 42.059 -0.249 0.000 1.364 146 L HN 0.093 nan 8.230 nan 0.000 0.511 147 V N -3.226 116.685 119.914 -0.006 0.000 3.167 147 V HA 0.953 5.074 4.120 0.000 0.000 0.310 147 V C -0.579 175.676 176.094 0.269 0.000 1.207 147 V CA -0.694 61.692 62.300 0.143 0.000 1.059 147 V CB 1.631 33.508 31.823 0.091 0.000 1.079 147 V HN -0.013 nan 8.190 nan 0.000 0.446 148 A N 0.395 123.371 122.820 0.260 0.000 2.309 148 A HA 0.983 5.303 4.320 0.000 0.000 0.317 148 A C -0.177 177.615 177.584 0.348 0.000 1.134 148 A CA -0.581 51.635 52.037 0.298 0.000 0.866 148 A CB 1.791 20.883 19.000 0.154 0.000 1.329 148 A HN 1.338 nan 8.150 nan 0.000 0.477 149 S N -1.162 114.728 115.700 0.316 0.000 2.533 149 S HA 0.487 4.958 4.470 0.000 0.000 0.271 149 S C -0.682 174.010 174.600 0.153 0.000 1.143 149 S CA -0.512 57.853 58.200 0.275 0.000 0.891 149 S CB 1.417 64.865 63.200 0.414 0.000 1.105 149 S HN 0.903 nan 8.310 nan 0.000 0.468 150 V N 4.774 124.763 119.914 0.126 0.000 2.928 150 V HA 0.055 4.175 4.120 0.000 0.000 0.307 150 V C 0.745 176.890 176.094 0.086 0.000 1.105 150 V CA 0.215 62.571 62.300 0.094 0.000 1.223 150 V CB -0.118 31.752 31.823 0.079 0.000 0.930 150 V HN 1.061 nan 8.190 nan 0.000 0.499 151 N N 2.043 120.802 118.700 0.098 0.000 2.693 151 N HA -0.206 4.534 4.740 0.000 0.000 0.249 151 N C 0.256 175.873 175.510 0.178 0.000 1.119 151 N CA 1.308 54.439 53.050 0.135 0.000 0.717 151 N CB -0.823 37.713 38.487 0.081 0.000 1.071 151 N HN 0.867 nan 8.380 nan 0.000 0.555 152 K N -0.251 120.226 120.400 0.129 0.000 2.972 152 K HA 0.169 4.489 4.320 0.000 0.000 0.209 152 K C 1.235 177.878 176.600 0.072 0.000 1.128 152 K CA 0.361 56.716 56.287 0.114 0.000 1.024 152 K CB 0.556 33.014 32.500 -0.069 0.000 0.754 152 K HN 0.263 nan 8.250 nan 0.000 0.454 153 S N 0.503 116.205 115.700 0.003 0.000 2.369 153 S HA -0.309 4.161 4.470 0.000 0.000 0.225 153 S C 2.214 176.747 174.600 -0.112 0.000 1.043 153 S CA 1.516 59.673 58.200 -0.072 0.000 1.074 153 S CB -0.347 62.783 63.200 -0.118 0.000 0.962 153 S HN 0.371 nan 8.310 nan 0.000 0.433 154 A N 0.876 123.474 122.820 -0.370 0.000 1.865 154 A HA -0.069 4.252 4.320 0.000 0.000 0.217 154 A C 2.130 179.546 177.584 -0.281 0.000 1.191 154 A CA 1.770 53.493 52.037 -0.524 0.000 0.623 154 A CB -1.442 17.261 19.000 -0.496 0.000 0.826 154 A HN 0.663 nan 8.150 nan 0.000 0.444 155 Y N 0.527 120.719 120.300 -0.180 0.000 2.097 155 Y HA -0.216 4.335 4.550 0.000 0.000 0.282 155 Y C 2.482 178.330 175.900 -0.086 0.000 1.152 155 Y CA 2.108 60.136 58.100 -0.121 0.000 1.136 155 Y CB -0.356 38.050 38.460 -0.089 0.000 0.975 155 Y HN 0.082 nan 8.280 nan 0.000 0.498 156 V N 0.365 120.362 119.914 0.138 0.000 2.233 156 V HA -0.390 3.730 4.120 0.000 0.000 0.247 156 V C 2.652 178.795 176.094 0.082 0.000 1.050 156 V CA 1.973 64.369 62.300 0.160 0.000 1.010 156 V CB -1.740 30.161 31.823 0.129 0.000 0.637 156 V HN 0.577 nan 8.190 nan 0.000 0.444 157 A N 0.219 123.014 122.820 -0.041 0.000 1.859 157 A HA -0.274 4.046 4.320 0.000 0.000 0.218 157 A C 2.474 180.007 177.584 -0.085 0.000 1.209 157 A CA 3.050 55.046 52.037 -0.068 0.000 0.639 157 A CB -1.291 17.680 19.000 -0.048 0.000 0.835 157 A HN 0.678 nan 8.150 nan 0.000 0.450 158 A N -0.896 121.793 122.820 -0.217 0.000 1.903 158 A HA -0.236 4.084 4.320 0.000 0.000 0.219 158 A C 2.081 179.546 177.584 -0.198 0.000 1.191 158 A CA 2.236 54.128 52.037 -0.242 0.000 0.638 158 A CB -0.460 18.340 19.000 -0.334 0.000 0.823 158 A HN 0.406 nan 8.150 nan 0.000 0.451 159 K N -0.822 119.436 120.400 -0.236 0.000 2.097 159 K HA -0.145 4.176 4.320 0.000 0.000 0.206 159 K C 1.795 178.317 176.600 -0.130 0.000 1.049 159 K CA 1.822 57.969 56.287 -0.232 0.000 0.933 159 K CB -0.676 31.651 32.500 -0.289 0.000 0.717 159 K HN 0.729 nan 8.250 nan 0.000 0.442 160 H N -0.402 118.591 119.070 -0.128 0.000 2.389 160 H HA -0.036 4.520 4.556 0.000 0.000 0.299 160 H C 2.052 177.327 175.328 -0.089 0.000 1.081 160 H CA 1.697 57.693 56.048 -0.087 0.000 1.345 160 H CB -0.390 29.338 29.762 -0.056 0.000 1.393 160 H HN 0.355 nan 8.280 nan 0.000 0.520 161 G N -0.155 108.652 108.800 0.011 0.000 2.421 161 G HA2 -0.216 3.744 3.960 0.000 0.000 0.216 161 G HA3 -0.216 3.744 3.960 0.000 0.000 0.216 161 G C 1.818 176.679 174.900 -0.065 0.000 1.171 161 G CA 1.167 46.244 45.100 -0.038 0.000 0.775 161 G HN 0.298 nan 8.290 nan 0.000 0.543 162 V N 0.775 120.634 119.914 -0.091 0.000 2.282 162 V HA -0.216 3.904 4.120 0.000 0.000 0.249 162 V C 3.042 179.085 176.094 -0.085 0.000 1.057 162 V CA 1.709 63.954 62.300 -0.092 0.000 1.032 162 V CB -0.679 31.072 31.823 -0.121 0.000 0.645 162 V HN 0.252 nan 8.190 nan 0.000 0.447 163 V N 0.889 120.739 119.914 -0.106 0.000 2.407 163 V HA -0.169 3.951 4.120 0.000 0.000 0.248 163 V C 2.594 178.644 176.094 -0.073 0.000 1.055 163 V CA 2.100 64.336 62.300 -0.106 0.000 1.049 163 V CB -1.435 30.295 31.823 -0.156 0.000 0.662 163 V HN 0.612 nan 8.190 nan 0.000 0.455 164 G N -0.491 108.273 108.800 -0.059 0.000 2.433 164 G HA2 -0.210 3.750 3.960 0.000 0.000 0.216 164 G HA3 -0.210 3.750 3.960 0.000 0.000 0.216 164 G C 1.616 176.491 174.900 -0.042 0.000 1.186 164 G CA 0.797 45.871 45.100 -0.042 0.000 0.779 164 G HN 0.419 nan 8.290 nan 0.000 0.543 165 L N 0.600 121.796 121.223 -0.044 0.000 2.129 165 L HA -0.144 4.196 4.340 0.000 0.000 0.212 165 L C 3.174 180.029 176.870 -0.024 0.000 1.087 165 L CA 1.707 56.529 54.840 -0.029 0.000 0.757 165 L CB -0.508 41.541 42.059 -0.017 0.000 0.896 165 L HN 0.254 nan 8.230 nan 0.000 0.434 166 T N -0.559 113.972 114.554 -0.038 0.000 2.708 166 T HA -0.215 4.135 4.350 0.000 0.000 0.266 166 T C 1.831 176.507 174.700 -0.040 0.000 1.037 166 T CA 1.404 63.479 62.100 -0.042 0.000 1.146 166 T CB -0.061 68.774 68.868 -0.054 0.000 0.865 166 T HN 0.334 nan 8.240 nan 0.000 0.435 167 K N 0.652 121.028 120.400 -0.040 0.000 2.057 167 K HA -0.047 4.273 4.320 0.000 0.000 0.207 167 K C 2.344 178.926 176.600 -0.030 0.000 1.049 167 K CA 0.999 57.264 56.287 -0.036 0.000 0.931 167 K CB -0.508 31.972 32.500 -0.034 0.000 0.714 167 K HN 0.156 nan 8.250 nan 0.000 0.440 168 V N 1.437 121.336 119.914 -0.026 0.000 2.295 168 V HA -0.267 3.853 4.120 0.000 0.000 0.246 168 V C 2.176 178.260 176.094 -0.016 0.000 1.049 168 V CA 2.256 64.545 62.300 -0.019 0.000 1.024 168 V CB -0.895 30.919 31.823 -0.015 0.000 0.648 168 V HN 0.387 nan 8.190 nan 0.000 0.447 169 T N 0.558 115.103 114.554 -0.015 0.000 2.699 169 T HA -0.241 4.109 4.350 0.000 0.000 0.268 169 T C 2.018 176.697 174.700 -0.035 0.000 1.036 169 T CA 1.883 63.972 62.100 -0.019 0.000 1.147 169 T CB -0.464 68.391 68.868 -0.022 0.000 0.862 169 T HN 0.603 nan 8.240 nan 0.000 0.446 170 A N 0.955 123.750 122.820 -0.041 0.000 1.897 170 A HA 0.113 4.433 4.320 0.000 0.000 0.215 170 A C 2.297 179.855 177.584 -0.043 0.000 1.181 170 A CA 0.955 52.961 52.037 -0.051 0.000 0.620 170 A CB -0.695 18.274 19.000 -0.053 0.000 0.821 170 A HN 0.479 nan 8.150 nan 0.000 0.443 171 L N -0.768 120.435 121.223 -0.033 0.000 2.141 171 L HA -0.140 4.200 4.340 0.000 0.000 0.209 171 L C 2.250 179.106 176.870 -0.024 0.000 1.094 171 L CA 1.269 56.093 54.840 -0.027 0.000 0.763 171 L CB -0.474 41.572 42.059 -0.022 0.000 0.908 171 L HN 0.437 nan 8.230 nan 0.000 0.437 172 E N 0.140 120.327 120.200 -0.022 0.000 2.516 172 E HA -0.099 4.251 4.350 0.000 0.000 0.199 172 E C 0.241 176.827 176.600 -0.024 0.000 1.069 172 E CA 0.365 56.754 56.400 -0.017 0.000 0.876 172 E CB 0.150 29.844 29.700 -0.009 0.000 0.843 172 E HN 0.532 nan 8.360 nan 0.000 0.530 173 N N -0.774 117.905 118.700 -0.034 0.000 2.232 173 N HA 0.142 4.882 4.740 0.000 0.000 0.240 173 N C -0.871 174.610 175.510 -0.048 0.000 1.307 173 N CA -0.116 52.908 53.050 -0.043 0.000 0.859 173 N CB 1.377 39.829 38.487 -0.057 0.000 1.260 173 N HN -0.035 nan 8.380 nan 0.000 0.501 174 A N 0.479 123.275 122.820 -0.041 0.000 2.546 174 A HA 0.474 4.794 4.320 0.000 0.000 0.243 174 A C 1.609 179.173 177.584 -0.032 0.000 1.063 174 A CA 0.992 53.005 52.037 -0.040 0.000 0.757 174 A CB -0.526 18.455 19.000 -0.031 0.000 0.991 174 A HN 0.572 nan 8.150 nan 0.000 0.503 175 G N 2.041 110.820 108.800 -0.035 0.000 2.176 175 G HA2 -0.265 3.696 3.960 0.000 0.000 0.253 175 G HA3 -0.265 3.696 3.960 0.000 0.000 0.253 175 G C 0.833 175.721 174.900 -0.020 0.000 0.979 175 G CA 0.764 45.851 45.100 -0.023 0.000 0.641 175 G HN 0.782 nan 8.290 nan 0.000 0.530 176 K N 0.061 120.441 120.400 -0.032 0.000 2.379 176 K HA 0.398 4.718 4.320 0.000 0.000 0.194 176 K C 1.824 178.407 176.600 -0.030 0.000 1.031 176 K CA 0.608 56.879 56.287 -0.026 0.000 1.037 176 K CB 0.250 32.729 32.500 -0.035 0.000 0.824 176 K HN 1.303 nan 8.250 nan 0.000 0.516 177 G N 1.851 110.614 108.800 -0.062 0.000 2.131 177 G HA2 -0.222 3.738 3.960 0.000 0.000 0.223 177 G HA3 -0.222 3.738 3.960 0.000 0.000 0.223 177 G C -0.055 174.681 174.900 -0.273 0.000 0.990 177 G CA -0.284 44.761 45.100 -0.092 0.000 0.671 177 G HN 0.197 nan 8.290 nan 0.000 0.521 178 I N 1.567 121.995 120.570 -0.238 0.000 2.465 178 I HA 0.586 4.756 4.170 0.000 0.000 0.291 178 I C 0.451 176.416 176.117 -0.252 0.000 1.014 178 I CA -0.433 60.687 61.300 -0.300 0.000 1.093 178 I CB 2.250 40.137 38.000 -0.188 0.000 1.267 178 I HN 0.246 nan 8.210 nan 0.000 0.431 179 T N 1.927 116.304 114.554 -0.295 0.000 2.887 179 T HA 0.587 4.937 4.350 0.000 0.000 0.288 179 T C -0.922 173.678 174.700 -0.167 0.000 1.021 179 T CA -0.743 61.230 62.100 -0.213 0.000 1.000 179 T CB 1.831 70.560 68.868 -0.232 0.000 1.034 179 T HN 0.665 nan 8.240 nan 0.000 0.467 180 C N 3.606 122.835 119.300 -0.119 0.000 2.482 180 C HA 0.824 5.284 4.460 0.000 0.000 0.317 180 C C -1.174 173.770 174.990 -0.076 0.000 1.197 180 C CA -0.345 58.619 59.018 -0.090 0.000 1.432 180 C CB 0.052 27.749 27.740 -0.071 0.000 2.062 180 C HN 1.014 nan 8.230 nan 0.000 0.471 181 N N 2.337 120.997 118.700 -0.066 0.000 2.610 181 N HA 0.719 5.459 4.740 0.000 0.000 0.264 181 N C -1.428 174.053 175.510 -0.047 0.000 1.348 181 N CA -0.392 52.626 53.050 -0.054 0.000 0.819 181 N CB 2.172 40.630 38.487 -0.048 0.000 1.521 181 N HN 0.852 nan 8.380 nan 0.000 0.497 182 A N 1.174 123.966 122.820 -0.047 0.000 2.330 182 A HA 0.609 4.930 4.320 0.000 0.000 0.313 182 A C -0.596 176.960 177.584 -0.046 0.000 1.124 182 A CA -0.594 51.410 52.037 -0.054 0.000 0.774 182 A CB 0.503 19.458 19.000 -0.075 0.000 1.198 182 A HN 0.465 nan 8.150 nan 0.000 0.465 183 I N 1.582 122.130 120.570 -0.037 0.000 2.342 183 I HA 0.213 4.383 4.170 0.000 0.000 0.291 183 I C -0.331 175.754 176.117 -0.055 0.000 1.010 183 I CA -0.539 60.745 61.300 -0.026 0.000 1.308 183 I CB 0.549 38.548 38.000 -0.002 0.000 1.400 183 I HN 0.553 nan 8.210 nan 0.000 0.488 184 C N 8.475 127.731 119.300 -0.074 0.000 2.248 184 C HA 0.371 4.831 4.460 0.000 0.000 0.320 184 C C -2.022 172.890 174.990 -0.129 0.000 1.065 184 C CA -1.327 57.615 59.018 -0.127 0.000 1.558 184 C CB 0.135 27.770 27.740 -0.174 0.000 1.787 184 C HN 0.533 nan 8.230 nan 0.000 0.426 185 P HA 0.380 nan 4.420 nan 0.000 0.274 185 P C 0.448 177.667 177.300 -0.135 0.000 1.246 185 P CA 0.425 63.494 63.100 -0.051 0.000 0.795 185 P CB 0.838 32.546 31.700 0.013 0.000 1.006 186 G N -0.912 107.892 108.800 0.006 0.000 3.019 186 G HA2 0.311 4.271 3.960 0.000 0.000 0.152 186 G HA3 0.311 4.271 3.960 0.000 0.000 0.152 186 G C -1.266 173.791 174.900 0.261 0.000 1.320 186 G CA -0.716 44.458 45.100 0.124 0.000 1.013 186 G HN 0.363 nan 8.290 nan 0.000 0.593 187 W N 0.000 121.532 121.300 0.385 0.000 2.251 187 W HA 0.454 5.114 4.660 0.000 0.000 0.327 187 W C -0.033 176.656 176.519 0.284 0.000 1.361 187 W CA -0.036 57.464 57.345 0.258 0.000 1.234 187 W CB 0.761 30.227 29.460 0.010 0.000 1.212 187 W HN 0.065 nan 8.180 nan 0.000 0.557 188 V N 3.969 124.212 119.914 0.549 0.000 2.864 188 V HA 0.343 4.463 4.120 0.000 0.000 0.314 188 V C 0.107 176.490 176.094 0.482 0.000 1.073 188 V CA -1.516 61.054 62.300 0.450 0.000 0.956 188 V CB 1.901 33.877 31.823 0.254 0.000 1.023 188 V HN 0.223 nan 8.190 nan 0.000 0.435 189 R N 2.383 123.043 120.500 0.266 0.000 3.641 189 R HA 0.228 4.569 4.340 0.000 0.000 0.189 189 R C 0.099 176.422 176.300 0.039 0.000 1.706 189 R CA 0.288 56.378 56.100 -0.015 0.000 1.311 189 R CB -0.910 29.219 30.300 -0.285 0.000 1.330 189 R HN 0.899 nan 8.270 nan 0.000 0.727 190 T N 0.699 115.329 114.554 0.127 0.000 2.943 190 T HA 0.394 4.744 4.350 0.000 0.000 0.284 190 T C -1.720 173.033 174.700 0.088 0.000 1.015 190 T CA -2.494 59.666 62.100 0.100 0.000 1.042 190 T CB 1.386 70.326 68.868 0.120 0.000 1.055 190 T HN 0.163 nan 8.240 nan 0.000 0.500 191 P HA -0.159 nan 4.420 nan 0.000 0.217 191 P C 1.691 179.031 177.300 0.067 0.000 1.158 191 P CA 1.691 64.822 63.100 0.052 0.000 0.887 191 P CB -0.240 31.487 31.700 0.044 0.000 0.792 192 L N -3.292 117.981 121.223 0.083 0.000 1.994 192 L HA -0.127 4.213 4.340 0.000 0.000 0.208 192 L C 2.106 179.054 176.870 0.130 0.000 1.071 192 L CA 1.712 56.607 54.840 0.091 0.000 0.745 192 L CB -1.944 40.164 42.059 0.083 0.000 0.892 192 L HN -0.175 nan 8.230 nan 0.000 0.431 193 V N 0.394 120.426 119.914 0.197 0.000 2.278 193 V HA -0.280 3.840 4.120 0.000 0.000 0.251 193 V C 2.916 179.113 176.094 0.172 0.000 1.062 193 V CA 2.192 64.667 62.300 0.291 0.000 1.038 193 V CB -0.839 31.249 31.823 0.443 0.000 0.646 193 V HN 0.510 nan 8.190 nan 0.000 0.447 194 E N 0.263 120.528 120.200 0.108 0.000 2.130 194 E HA -0.231 4.119 4.350 0.000 0.000 0.196 194 E C 2.266 178.893 176.600 0.045 0.000 0.998 194 E CA 1.478 57.907 56.400 0.048 0.000 0.806 194 E CB -0.189 29.521 29.700 0.017 0.000 0.738 194 E HN 0.626 nan 8.360 nan 0.000 0.459 195 K N -0.032 120.401 120.400 0.055 0.000 2.228 195 K HA -0.037 4.283 4.320 0.000 0.000 0.202 195 K C 2.226 178.852 176.600 0.044 0.000 1.051 195 K CA 0.550 56.861 56.287 0.042 0.000 0.960 195 K CB 0.011 32.535 32.500 0.039 0.000 0.743 195 K HN 0.153 nan 8.250 nan 0.000 0.458 196 Q N 0.484 120.324 119.800 0.067 0.000 2.224 196 Q HA -0.075 4.266 4.340 0.000 0.000 0.203 196 Q C 1.965 177.981 176.000 0.028 0.000 0.970 196 Q CA 0.736 56.575 55.803 0.060 0.000 0.865 196 Q CB 0.048 28.851 28.738 0.108 0.000 0.922 196 Q HN 0.235 nan 8.270 nan 0.000 0.445 197 I N 1.082 121.670 120.570 0.030 0.000 2.142 197 I HA -0.238 3.932 4.170 0.000 0.000 0.240 197 I C 1.867 177.985 176.117 0.003 0.000 1.078 197 I CA 1.672 62.978 61.300 0.010 0.000 1.343 197 I CB -0.887 37.128 38.000 0.025 0.000 1.046 197 I HN 0.231 nan 8.210 nan 0.000 0.405 198 E N 1.056 121.261 120.200 0.009 0.000 2.107 198 E HA -0.077 4.273 4.350 0.000 0.000 0.191 198 E C 2.256 178.859 176.600 0.004 0.000 0.982 198 E CA 1.186 57.588 56.400 0.004 0.000 0.809 198 E CB -0.293 29.410 29.700 0.006 0.000 0.756 198 E HN 0.461 nan 8.360 nan 0.000 0.459 199 A N 0.357 123.183 122.820 0.009 0.000 2.148 199 A HA -0.198 4.122 4.320 0.000 0.000 0.222 199 A C 2.060 179.645 177.584 0.002 0.000 1.161 199 A CA 1.464 53.507 52.037 0.009 0.000 0.662 199 A CB -0.202 18.808 19.000 0.016 0.000 0.799 199 A HN 0.322 nan 8.150 nan 0.000 0.466 200 I N -3.543 117.026 120.570 -0.003 0.000 4.607 200 I HA 0.141 4.312 4.170 0.000 0.000 0.324 200 I C 2.025 178.135 176.117 -0.012 0.000 1.279 200 I CA 1.096 62.391 61.300 -0.010 0.000 1.286 200 I CB -0.155 37.834 38.000 -0.017 0.000 1.265 200 I HN 0.104 nan 8.210 nan 0.000 0.446 201 S N 0.950 116.644 115.700 -0.011 0.000 2.368 201 S HA -0.339 4.131 4.470 0.000 0.000 0.226 201 S C 1.999 176.594 174.600 -0.009 0.000 1.044 201 S CA 2.709 60.902 58.200 -0.011 0.000 1.062 201 S CB -0.330 62.865 63.200 -0.008 0.000 0.931 201 S HN 0.740 nan 8.310 nan 0.000 0.440 202 Q N 0.357 120.153 119.800 -0.006 0.000 2.137 202 Q HA 0.011 4.351 4.340 0.000 0.000 0.198 202 Q C 2.140 178.137 176.000 -0.006 0.000 0.960 202 Q CA 1.427 57.227 55.803 -0.005 0.000 0.847 202 Q CB -0.767 27.969 28.738 -0.003 0.000 0.915 202 Q HN 0.667 nan 8.270 nan 0.000 0.448 203 Q N 0.776 120.572 119.800 -0.006 0.000 2.449 203 Q HA -0.145 4.195 4.340 0.000 0.000 0.214 203 Q C 0.664 176.659 176.000 -0.008 0.000 0.986 203 Q CA 1.195 56.995 55.803 -0.006 0.000 0.893 203 Q CB 0.184 28.919 28.738 -0.006 0.000 0.940 203 Q HN 0.404 nan 8.270 nan 0.000 0.477 204 K N -1.702 118.692 120.400 -0.010 0.000 2.483 204 K HA 0.171 4.491 4.320 0.000 0.000 0.206 204 K C 0.196 176.789 176.600 -0.010 0.000 1.086 204 K CA 0.353 56.633 56.287 -0.011 0.000 1.052 204 K CB 1.264 33.755 32.500 -0.015 0.000 0.904 204 K HN 0.233 nan 8.250 nan 0.000 0.557 205 G N 2.507 111.302 108.800 -0.009 0.000 2.323 205 G HA2 -0.221 3.739 3.960 0.000 0.000 0.292 205 G HA3 -0.221 3.739 3.960 0.000 0.000 0.292 205 G C -0.173 174.722 174.900 -0.009 0.000 1.040 205 G CA 0.158 45.254 45.100 -0.008 0.000 0.942 205 G HN 0.187 nan 8.290 nan 0.000 0.506 206 I N 1.362 121.926 120.570 -0.010 0.000 2.468 206 I HA 0.231 4.401 4.170 0.000 0.000 0.285 206 I C 0.362 176.473 176.117 -0.011 0.000 1.039 206 I CA -1.680 59.613 61.300 -0.012 0.000 1.074 206 I CB 1.359 39.349 38.000 -0.016 0.000 1.228 206 I HN 0.420 nan 8.210 nan 0.000 0.436 207 D N 5.630 126.025 120.400 -0.009 0.000 2.474 207 D HA -0.118 4.522 4.640 0.000 0.000 0.232 207 D C 1.434 177.730 176.300 -0.008 0.000 1.177 207 D CA -0.087 53.908 54.000 -0.008 0.000 0.876 207 D CB 1.674 42.470 40.800 -0.007 0.000 1.208 207 D HN 0.625 nan 8.370 nan 0.000 0.464 208 I N 0.673 121.239 120.570 -0.007 0.000 2.121 208 I HA -0.395 3.775 4.170 0.000 0.000 0.243 208 I C 1.985 178.102 176.117 -0.001 0.000 1.047 208 I CA 1.706 63.003 61.300 -0.005 0.000 1.308 208 I CB -0.066 37.929 38.000 -0.008 0.000 1.015 208 I HN 0.390 nan 8.210 nan 0.000 0.410 209 E N 0.912 121.112 120.200 -0.001 0.000 2.113 209 E HA -0.327 4.023 4.350 0.000 0.000 0.210 209 E C 2.121 178.725 176.600 0.006 0.000 1.040 209 E CA 2.014 58.417 56.400 0.006 0.000 0.847 209 E CB -0.503 29.198 29.700 0.002 0.000 0.755 209 E HN 0.760 nan 8.360 nan 0.000 0.459 210 A N 0.789 123.606 122.820 -0.005 0.000 2.016 210 A HA 0.139 4.459 4.320 0.000 0.000 0.217 210 A C 2.365 179.934 177.584 -0.025 0.000 1.162 210 A CA 1.397 53.425 52.037 -0.016 0.000 0.662 210 A CB -0.287 18.703 19.000 -0.018 0.000 0.812 210 A HN 0.260 nan 8.150 nan 0.000 0.450 211 A N 0.240 123.049 122.820 -0.019 0.000 1.908 211 A HA 0.105 4.425 4.320 0.000 0.000 0.218 211 A C 2.435 179.996 177.584 -0.038 0.000 1.181 211 A CA 2.022 54.043 52.037 -0.027 0.000 0.627 211 A CB -0.906 18.085 19.000 -0.015 0.000 0.818 211 A HN 1.032 nan 8.150 nan 0.000 0.445 212 A N -0.678 122.144 122.820 0.003 0.000 2.015 212 A HA -0.103 4.217 4.320 0.000 0.000 0.219 212 A C 2.220 179.755 177.584 -0.083 0.000 1.163 212 A CA 1.327 53.392 52.037 0.046 0.000 0.646 212 A CB -0.373 18.761 19.000 0.222 0.000 0.806 212 A HN 0.541 nan 8.150 nan 0.000 0.448 213 R N -1.070 119.386 120.500 -0.074 0.000 2.153 213 R HA -0.046 4.294 4.340 0.000 0.000 0.218 213 R C 2.072 178.281 176.300 -0.151 0.000 1.072 213 R CA 1.093 57.123 56.100 -0.117 0.000 0.990 213 R CB -0.085 30.174 30.300 -0.069 0.000 0.889 213 R HN 0.586 nan 8.270 nan 0.000 0.452 214 E N 1.497 121.620 120.200 -0.129 0.000 2.051 214 E HA -0.174 4.176 4.350 0.000 0.000 0.192 214 E C 1.804 178.291 176.600 -0.188 0.000 0.991 214 E CA 1.077 57.401 56.400 -0.127 0.000 0.799 214 E CB -0.147 29.498 29.700 -0.091 0.000 0.748 214 E HN 0.256 nan 8.360 nan 0.000 0.449 215 L N -0.353 120.715 121.223 -0.259 0.000 2.044 215 L HA -0.045 4.295 4.340 0.000 0.000 0.205 215 L C 2.246 178.746 176.870 -0.617 0.000 1.075 215 L CA 0.984 55.578 54.840 -0.410 0.000 0.747 215 L CB -0.182 41.581 42.059 -0.493 0.000 0.903 215 L HN 0.216 nan 8.230 nan 0.000 0.435 216 L N 0.187 121.006 121.223 -0.673 0.000 2.017 216 L HA -0.193 4.147 4.340 0.000 0.000 0.208 216 L C 2.942 179.546 176.870 -0.443 0.000 1.073 216 L CA 1.159 55.557 54.840 -0.736 0.000 0.745 216 L CB -0.959 40.702 42.059 -0.663 0.000 0.894 216 L HN 0.399 nan 8.230 nan 0.000 0.432 217 A N 0.019 122.655 122.820 -0.307 0.000 2.009 217 A HA -0.335 3.985 4.320 0.000 0.000 0.222 217 A C 2.222 179.682 177.584 -0.207 0.000 1.175 217 A CA 2.325 54.235 52.037 -0.212 0.000 0.651 217 A CB -0.670 18.238 19.000 -0.154 0.000 0.815 217 A HN 0.565 nan 8.150 nan 0.000 0.459 218 E N -1.168 118.898 120.200 -0.223 0.000 2.110 218 E HA -0.200 4.150 4.350 0.000 0.000 0.193 218 E C 1.429 177.875 176.600 -0.257 0.000 0.988 218 E CA 1.420 57.712 56.400 -0.180 0.000 0.804 218 E CB 0.074 29.701 29.700 -0.121 0.000 0.745 218 E HN 0.445 nan 8.360 nan 0.000 0.458 219 K N -0.727 119.442 120.400 -0.386 0.000 2.511 219 K HA 0.143 4.464 4.320 0.000 0.000 0.206 219 K C 0.086 176.261 176.600 -0.707 0.000 1.333 219 K CA 0.081 55.892 56.287 -0.794 0.000 0.957 219 K CB 0.901 32.581 32.500 -1.367 0.000 1.172 219 K HN -0.007 nan 8.250 nan 0.000 0.547 220 Q N 1.601 121.183 119.800 -0.363 0.000 2.456 220 Q HA 0.215 4.555 4.340 0.000 0.000 0.252 220 Q C -2.218 173.709 176.000 -0.122 0.000 1.042 220 Q CA -2.024 53.694 55.803 -0.141 0.000 0.766 220 Q CB 1.772 30.493 28.738 -0.028 0.000 1.196 220 Q HN -0.175 nan 8.270 nan 0.000 0.504 221 P HA -0.254 nan 4.420 nan 0.000 0.218 221 P C 0.955 178.230 177.300 -0.041 0.000 1.146 221 P CA 1.535 64.603 63.100 -0.053 0.000 0.820 221 P CB 0.270 31.959 31.700 -0.018 0.000 0.778 222 S N -0.905 114.781 115.700 -0.023 0.000 2.489 222 S HA -0.051 4.419 4.470 0.000 0.000 0.228 222 S C 1.125 175.703 174.600 -0.037 0.000 0.995 222 S CA 0.273 58.466 58.200 -0.012 0.000 0.934 222 S CB -1.242 61.969 63.200 0.019 0.000 0.771 222 S HN 0.105 nan 8.310 nan 0.000 0.522 223 L N 0.123 121.291 121.223 -0.091 0.000 3.717 223 L HA -0.227 4.113 4.340 0.000 0.000 0.414 223 L C -0.553 176.266 176.870 -0.084 0.000 1.228 223 L CA 0.479 55.240 54.840 -0.131 0.000 0.918 223 L CB -2.344 39.662 42.059 -0.088 0.000 1.865 223 L HN 0.584 nan 8.230 nan 0.000 0.922 224 Q N -0.923 118.835 119.800 -0.070 0.000 2.340 224 Q HA 0.630 4.970 4.340 0.000 0.000 0.276 224 Q C -0.703 175.345 176.000 0.080 0.000 1.048 224 Q CA -0.876 54.972 55.803 0.075 0.000 0.832 224 Q CB 1.993 30.788 28.738 0.095 0.000 1.373 224 Q HN 0.003 nan 8.270 nan 0.000 0.409 225 F N 0.112 120.107 119.950 0.075 0.000 2.375 225 F HA 0.370 4.897 4.527 0.000 0.000 0.313 225 F C 0.488 176.363 175.800 0.125 0.000 1.176 225 F CA -0.784 57.296 58.000 0.133 0.000 1.142 225 F CB 0.524 39.601 39.000 0.128 0.000 1.275 225 F HN 0.171 nan 8.300 nan 0.000 0.544 226 V N 0.382 120.510 119.914 0.356 0.000 2.481 226 V HA 0.368 4.488 4.120 0.000 0.000 0.286 226 V C 0.104 176.321 176.094 0.205 0.000 1.042 226 V CA -0.826 61.610 62.300 0.227 0.000 0.928 226 V CB 1.420 33.356 31.823 0.188 0.000 0.986 226 V HN 0.865 nan 8.190 nan 0.000 0.462 227 T N 2.213 116.852 114.554 0.142 0.000 2.875 227 T HA 0.374 4.724 4.350 0.000 0.000 0.284 227 T C -1.896 172.858 174.700 0.091 0.000 0.995 227 T CA -1.987 60.177 62.100 0.108 0.000 1.060 227 T CB 1.768 70.686 68.868 0.082 0.000 0.967 227 T HN 0.393 nan 8.240 nan 0.000 0.476 228 P HA -0.096 nan 4.420 nan 0.000 0.217 228 P C 1.326 178.662 177.300 0.061 0.000 1.148 228 P CA 0.945 64.087 63.100 0.071 0.000 0.828 228 P CB 0.165 31.904 31.700 0.064 0.000 0.783 229 E N -0.451 119.784 120.200 0.058 0.000 2.150 229 E HA -0.213 4.137 4.350 0.000 0.000 0.193 229 E C 1.921 178.550 176.600 0.049 0.000 0.985 229 E CA 0.898 57.329 56.400 0.050 0.000 0.814 229 E CB -0.136 29.595 29.700 0.050 0.000 0.752 229 E HN 0.326 nan 8.360 nan 0.000 0.466 230 Q N -0.141 119.693 119.800 0.057 0.000 2.172 230 Q HA -0.064 4.276 4.340 0.000 0.000 0.200 230 Q C 2.117 178.149 176.000 0.054 0.000 0.964 230 Q CA 0.768 56.604 55.803 0.055 0.000 0.855 230 Q CB 0.124 28.900 28.738 0.063 0.000 0.918 230 Q HN 0.337 nan 8.270 nan 0.000 0.444 231 L N -0.416 120.843 121.223 0.059 0.000 2.552 231 L HA 0.033 4.373 4.340 0.000 0.000 0.227 231 L C 2.016 178.915 176.870 0.050 0.000 1.146 231 L CA 0.407 55.280 54.840 0.055 0.000 0.858 231 L CB -0.182 41.912 42.059 0.059 0.000 0.969 231 L HN 0.276 nan 8.230 nan 0.000 0.451 232 G N -0.364 108.463 108.800 0.045 0.000 2.411 232 G HA2 -0.081 3.879 3.960 0.000 0.000 0.213 232 G HA3 -0.081 3.879 3.960 0.000 0.000 0.213 232 G C 1.584 176.508 174.900 0.041 0.000 1.166 232 G CA 0.591 45.711 45.100 0.034 0.000 0.802 232 G HN 0.399 nan 8.290 nan 0.000 0.533 233 G N 1.346 110.175 108.800 0.047 0.000 2.440 233 G HA2 0.011 3.971 3.960 0.000 0.000 0.218 233 G HA3 0.011 3.971 3.960 0.000 0.000 0.218 233 G C 2.047 177.008 174.900 0.102 0.000 1.154 233 G CA 1.642 46.779 45.100 0.062 0.000 0.767 233 G HN 0.605 nan 8.290 nan 0.000 0.552 234 A N 1.370 124.248 122.820 0.096 0.000 1.883 234 A HA 0.181 4.501 4.320 0.000 0.000 0.217 234 A C 2.870 180.545 177.584 0.151 0.000 1.186 234 A CA 2.540 54.662 52.037 0.142 0.000 0.624 234 A CB -1.016 18.041 19.000 0.096 0.000 0.822 234 A HN 0.929 nan 8.150 nan 0.000 0.444 235 A N -0.735 122.138 122.820 0.087 0.000 1.948 235 A HA -0.075 4.245 4.320 0.000 0.000 0.220 235 A C 2.216 179.833 177.584 0.055 0.000 1.177 235 A CA 2.061 54.132 52.037 0.056 0.000 0.636 235 A CB -0.911 18.112 19.000 0.038 0.000 0.815 235 A HN 0.468 nan 8.150 nan 0.000 0.449 236 V N -1.429 118.529 119.914 0.074 0.000 2.591 236 V HA -0.155 3.965 4.120 0.000 0.000 0.249 236 V C 2.210 178.363 176.094 0.099 0.000 1.053 236 V CA 1.707 64.049 62.300 0.069 0.000 1.068 236 V CB -0.883 30.977 31.823 0.062 0.000 0.689 236 V HN 0.656 nan 8.190 nan 0.000 0.462 237 F N 0.739 120.699 119.950 0.017 0.000 2.134 237 F HA -0.133 4.394 4.527 0.000 0.000 0.299 237 F C 1.945 177.757 175.800 0.021 0.000 1.097 237 F CA 1.576 59.587 58.000 0.019 0.000 1.264 237 F CB -0.319 38.689 39.000 0.013 0.000 1.001 237 F HN 0.041 nan 8.300 nan 0.000 0.479 238 L N -0.615 120.484 121.223 -0.207 0.000 2.056 238 L HA -0.204 4.136 4.340 0.000 0.000 0.207 238 L C 2.507 179.250 176.870 -0.211 0.000 1.078 238 L CA 1.464 56.135 54.840 -0.281 0.000 0.749 238 L CB -0.945 41.060 42.059 -0.091 0.000 0.901 238 L HN 0.069 nan 8.230 nan 0.000 0.433 239 S N -0.373 115.273 115.700 -0.089 0.000 2.423 239 S HA -0.078 4.392 4.470 0.000 0.000 0.231 239 S C 1.237 175.861 174.600 0.041 0.000 1.014 239 S CA 0.697 58.897 58.200 -0.001 0.000 0.965 239 S CB -0.237 62.993 63.200 0.050 0.000 0.785 239 S HN 0.617 nan 8.310 nan 0.000 0.495 240 S N 1.573 117.247 115.700 -0.044 0.000 2.611 240 S HA 0.390 4.860 4.470 0.000 0.000 0.252 240 S C 1.363 175.960 174.600 -0.005 0.000 1.369 240 S CA -0.078 58.113 58.200 -0.014 0.000 0.975 240 S CB 0.574 63.752 63.200 -0.038 0.000 0.937 240 S HN 0.282 nan 8.310 nan 0.000 0.584 241 A N 0.963 123.807 122.820 0.040 0.000 1.970 241 A HA 0.348 4.668 4.320 0.000 0.000 0.216 241 A C 2.448 180.026 177.584 -0.009 0.000 1.170 241 A CA 1.278 53.358 52.037 0.072 0.000 0.645 241 A CB -1.686 17.361 19.000 0.077 0.000 0.816 241 A HN 1.403 nan 8.150 nan 0.000 0.447 242 A N 0.189 122.986 122.820 -0.039 0.000 1.927 242 A HA 0.058 4.378 4.320 0.000 0.000 0.220 242 A C 2.108 179.609 177.584 -0.138 0.000 1.185 242 A CA 1.954 53.980 52.037 -0.018 0.000 0.639 242 A CB -0.851 18.244 19.000 0.158 0.000 0.820 242 A HN 1.186 nan 8.150 nan 0.000 0.451 243 A N -0.837 121.746 122.820 -0.395 0.000 2.412 243 A HA 0.261 4.581 4.320 0.000 0.000 0.253 243 A C 1.087 178.547 177.584 -0.207 0.000 1.334 243 A CA 0.745 52.550 52.037 -0.386 0.000 0.929 243 A CB -0.573 18.030 19.000 -0.661 0.000 0.983 243 A HN 0.418 nan 8.150 nan 0.000 0.508 244 D N -0.182 120.144 120.400 -0.122 0.000 2.144 244 D HA -0.108 4.532 4.640 0.000 0.000 0.199 244 D C 1.479 177.726 176.300 -0.088 0.000 0.984 244 D CA 1.222 55.166 54.000 -0.094 0.000 0.834 244 D CB 0.181 40.971 40.800 -0.017 0.000 0.955 244 D HN 0.314 nan 8.370 nan 0.000 0.465 245 Q N -0.635 119.130 119.800 -0.057 0.000 2.204 245 Q HA 0.173 4.513 4.340 0.000 0.000 0.209 245 Q C 0.049 176.025 176.000 -0.041 0.000 0.861 245 Q CA -0.109 55.669 55.803 -0.042 0.000 0.971 245 Q CB 0.354 29.082 28.738 -0.016 0.000 1.095 245 Q HN 0.350 nan 8.270 nan 0.000 0.486 246 M N 1.019 120.582 119.600 -0.062 0.000 2.152 246 M HA 0.279 4.759 4.480 0.000 0.000 0.354 246 M C -1.084 175.174 176.300 -0.069 0.000 1.173 246 M CA 0.143 55.416 55.300 -0.045 0.000 1.110 246 M CB 0.727 33.304 32.600 -0.037 0.000 1.366 246 M HN -0.124 nan 8.290 nan 0.000 0.415 247 T N 2.387 116.907 114.554 -0.056 0.000 2.933 247 T HA 0.615 4.966 4.350 0.000 0.000 0.305 247 T C 0.411 175.081 174.700 -0.050 0.000 1.092 247 T CA 0.632 62.692 62.100 -0.067 0.000 1.008 247 T CB 1.419 70.238 68.868 -0.081 0.000 1.102 247 T HN 0.975 nan 8.240 nan 0.000 0.469 248 G N 2.504 111.273 108.800 -0.052 0.000 2.176 248 G HA2 -0.174 3.786 3.960 0.000 0.000 0.252 248 G HA3 -0.174 3.786 3.960 0.000 0.000 0.252 248 G C 0.214 175.091 174.900 -0.039 0.000 1.024 248 G CA 0.629 45.703 45.100 -0.045 0.000 0.755 248 G HN 1.028 nan 8.290 nan 0.000 0.507 249 T N -0.623 113.909 114.554 -0.036 0.000 2.910 249 T HA 0.807 5.157 4.350 0.000 0.000 0.287 249 T C 0.534 175.214 174.700 -0.034 0.000 1.050 249 T CA 0.683 62.765 62.100 -0.030 0.000 1.011 249 T CB 1.504 70.362 68.868 -0.015 0.000 1.195 249 T HN 0.931 nan 8.240 nan 0.000 0.540 250 T N 0.983 115.515 114.554 -0.036 0.000 2.918 250 T HA 0.694 5.045 4.350 0.000 0.000 0.286 250 T C -0.963 173.723 174.700 -0.024 0.000 1.026 250 T CA -0.940 61.133 62.100 -0.045 0.000 1.031 250 T CB 1.237 70.060 68.868 -0.074 0.000 1.046 250 T HN 0.411 nan 8.240 nan 0.000 0.479 251 L N 2.297 123.507 121.223 -0.021 0.000 2.342 251 L HA 0.506 4.846 4.340 0.000 0.000 0.276 251 L C -0.720 176.136 176.870 -0.022 0.000 0.997 251 L CA -0.389 54.452 54.840 0.001 0.000 0.838 251 L CB 1.337 43.419 42.059 0.038 0.000 1.224 251 L HN 0.884 nan 8.230 nan 0.000 0.416 252 S N 6.552 122.235 115.700 -0.028 0.000 2.457 252 S HA 0.587 5.057 4.470 0.000 0.000 0.289 252 S C 0.058 174.651 174.600 -0.011 0.000 1.163 252 S CA -0.449 57.726 58.200 -0.042 0.000 1.078 252 S CB 1.086 64.254 63.200 -0.054 0.000 0.987 252 S HN 0.521 nan 8.310 nan 0.000 0.482 253 L N 4.036 125.257 121.223 -0.004 0.000 2.495 253 L HA 0.344 4.684 4.340 0.000 0.000 0.248 253 L C -0.368 176.539 176.870 0.061 0.000 1.229 253 L CA -0.302 54.558 54.840 0.033 0.000 0.942 253 L CB 0.358 42.442 42.059 0.042 0.000 1.242 253 L HN 0.674 nan 8.230 nan 0.000 0.484 254 D N -1.248 119.203 120.400 0.084 0.000 2.540 254 D HA 0.126 4.766 4.640 0.000 0.000 0.229 254 D C 1.113 177.556 176.300 0.237 0.000 1.250 254 D CA -0.046 54.066 54.000 0.187 0.000 0.817 254 D CB 0.771 41.660 40.800 0.147 0.000 1.060 254 D HN 0.332 nan 8.370 nan 0.000 0.508 255 G N 0.315 109.203 108.800 0.146 0.000 2.366 255 G HA2 0.028 3.989 3.960 0.000 0.000 0.299 255 G HA3 0.028 3.989 3.960 0.000 0.000 0.299 255 G C 1.238 176.204 174.900 0.109 0.000 1.020 255 G CA 0.521 45.688 45.100 0.112 0.000 1.026 255 G HN 1.410 nan 8.290 nan 0.000 0.512 256 G N -1.800 107.071 108.800 0.117 0.000 2.195 256 G HA2 -0.359 3.601 3.960 0.000 0.000 0.246 256 G HA3 -0.359 3.601 3.960 0.000 0.000 0.246 256 G C 1.405 176.409 174.900 0.173 0.000 0.984 256 G CA 0.960 46.124 45.100 0.106 0.000 0.633 256 G HN 1.217 nan 8.290 nan 0.000 0.525 257 W N 2.328 123.630 121.300 0.003 0.000 2.285 257 W HA -0.263 4.397 4.660 0.000 0.000 0.333 257 W C 2.538 179.050 176.519 -0.012 0.000 1.290 257 W CA 3.974 61.319 57.345 -0.000 0.000 1.234 257 W CB -1.265 28.187 29.460 -0.013 0.000 1.154 257 W HN 0.668 nan 8.180 nan 0.000 0.463 258 T N -1.052 113.692 114.554 0.316 0.000 3.072 258 T HA 0.127 4.478 4.350 0.000 0.000 0.266 258 T C 1.876 176.641 174.700 0.108 0.000 1.127 258 T CA 1.297 63.488 62.100 0.151 0.000 1.107 258 T CB -0.618 68.249 68.868 -0.001 0.000 0.910 258 T HN 0.159 nan 8.240 nan 0.000 0.513 259 A N 2.222 125.104 122.820 0.104 0.000 2.067 259 A HA 0.121 4.441 4.320 0.000 0.000 0.219 259 A C 1.576 179.197 177.584 0.062 0.000 1.158 259 A CA 0.423 52.500 52.037 0.066 0.000 0.661 259 A CB -0.382 18.651 19.000 0.056 0.000 0.801 259 A HN 0.820 nan 8.150 nan 0.000 0.452 260 R N 0.000 120.548 120.500 0.079 0.000 2.786 260 R HA 0.000 4.340 4.340 0.000 0.000 0.208 260 R CA 0.000 56.136 56.100 0.059 0.000 0.921 260 R CB 0.000 30.323 30.300 0.038 0.000 0.687 260 R HN 0.000 nan 8.270 nan 0.000 0.535