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 1nib_1_C DATA FIRST_RESID 8 DATA SEQUENCE DISTLPRVKV DLVKPPFVHA HDQVAKTGPR VVEFTMTIEE KKLVIDREGT DATA SEQUENCE EIHAMTFNGS VPGPLMVVHE NDYVELRLIN PDTNTLLHNI DFHAATGALG DATA SEQUENCE GGALTQVNPG EETTLRFKAT KPGVFVYHCA PEGMVPWHVT SGMNGAIMVL DATA SEQUENCE PRDGLKDEKG QPLTYDKIYY VGEQDFYVPK DEAGNYKKYE TPGEAYEDAV DATA SEQUENCE KAMRTLTPTH IVFNGAVGAL TGDHALTAAV GERVLVVHSQ ANRDTRPHLI DATA SEQUENCE GGHGDYVWAT GKFRNPPDLD QETWLIPGGT AGAAFYTFRQ PGVYAYVNHN DATA SEQUENCE LIEAFELGAA GHFKVTGEWN DDLMTSVVKP ASM 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 8 D HA 0.000 nan 4.640 nan 0.000 0.175 8 D C 0.000 176.240 176.300 -0.099 0.000 2.045 8 D CA 0.000 53.966 54.000 -0.057 0.000 0.868 8 D CB 0.000 nan 40.800 nan 0.000 0.688 9 I N 2.894 123.360 120.570 -0.174 0.000 2.226 9 I HA -0.099 4.072 4.170 0.001 0.000 0.245 9 I C 3.012 179.029 176.117 -0.166 0.000 1.100 9 I CA 2.546 63.686 61.300 -0.268 0.000 1.374 9 I CB -1.519 36.246 38.000 -0.391 0.000 1.057 9 I HN 0.546 nan 8.210 nan 0.000 0.413 10 S N 0.382 116.009 115.700 -0.122 0.000 2.407 10 S HA -0.213 4.257 4.470 0.001 0.000 0.235 10 S C 1.713 176.272 174.600 -0.067 0.000 1.036 10 S CA 1.985 60.134 58.200 -0.085 0.000 1.013 10 S CB -1.276 61.885 63.200 -0.066 0.000 0.820 10 S HN 0.519 nan 8.310 nan 0.000 0.476 11 T N 1.605 116.122 114.554 -0.062 0.000 3.107 11 T HA 0.380 4.730 4.350 0.001 0.000 0.249 11 T C 0.413 175.088 174.700 -0.041 0.000 1.096 11 T CA -0.092 61.981 62.100 -0.044 0.000 1.012 11 T CB -0.227 68.621 68.868 -0.034 0.000 0.977 11 T HN 0.293 nan 8.240 nan 0.000 0.527 12 L N 3.471 124.661 121.223 -0.055 0.000 2.350 12 L HA 0.329 4.669 4.340 0.001 0.000 0.275 12 L C -1.803 175.043 176.870 -0.040 0.000 1.099 12 L CA -2.257 52.558 54.840 -0.040 0.000 0.808 12 L CB 0.696 42.726 42.059 -0.048 0.000 1.149 12 L HN -0.035 nan 8.230 nan 0.000 0.442 13 P HA 0.150 nan 4.420 nan 0.000 0.271 13 P C -1.236 176.042 177.300 -0.037 0.000 1.216 13 P CA -0.161 62.920 63.100 -0.031 0.000 0.776 13 P CB 0.684 32.369 31.700 -0.024 0.000 0.881 14 R N 0.926 121.398 120.500 -0.048 0.000 2.711 14 R HA 0.729 5.069 4.340 0.001 0.000 0.284 14 R C -0.964 175.293 176.300 -0.073 0.000 0.968 14 R CA -1.198 54.864 56.100 -0.063 0.000 0.924 14 R CB 2.332 32.591 30.300 -0.068 0.000 1.162 14 R HN 0.291 nan 8.270 nan 0.000 0.465 15 V N 2.480 122.333 119.914 -0.101 0.000 2.623 15 V HA 0.372 4.493 4.120 0.001 0.000 0.304 15 V C -1.267 174.711 176.094 -0.193 0.000 1.054 15 V CA -0.816 61.413 62.300 -0.118 0.000 0.882 15 V CB 1.853 33.620 31.823 -0.094 0.000 1.002 15 V HN 0.652 nan 8.190 nan 0.000 0.424 16 K N 4.980 125.275 120.400 -0.176 0.000 2.143 16 K HA 0.717 5.038 4.320 0.001 0.000 0.272 16 K C -1.165 175.276 176.600 -0.265 0.000 1.001 16 K CA -0.162 55.991 56.287 -0.224 0.000 0.915 16 K CB 1.710 34.127 32.500 -0.138 0.000 1.047 16 K HN 0.781 nan 8.250 nan 0.000 0.458 17 V N 3.340 123.014 119.914 -0.400 0.000 2.638 17 V HA 0.467 4.587 4.120 0.001 0.000 0.306 17 V C -1.629 174.316 176.094 -0.248 0.000 1.052 17 V CA -0.693 61.373 62.300 -0.391 0.000 0.885 17 V CB 1.877 33.289 31.823 -0.685 0.000 0.999 17 V HN 0.886 nan 8.190 nan 0.000 0.424 18 D N 6.717 127.047 120.400 -0.116 0.000 2.313 18 D HA 0.366 5.007 4.640 0.001 0.000 0.239 18 D C 0.149 176.478 176.300 0.048 0.000 1.142 18 D CA 0.117 54.110 54.000 -0.011 0.000 0.847 18 D CB 1.876 42.683 40.800 0.012 0.000 1.082 18 D HN 0.534 nan 8.370 nan 0.000 0.480 19 L N 1.632 122.924 121.223 0.116 0.000 2.467 19 L HA 0.183 4.524 4.340 0.001 0.000 0.270 19 L C 0.331 177.324 176.870 0.206 0.000 1.205 19 L CA -0.306 54.657 54.840 0.204 0.000 0.828 19 L CB 0.684 42.875 42.059 0.220 0.000 1.101 19 L HN 0.019 nan 8.230 nan 0.000 0.479 20 V N 1.692 121.765 119.914 0.264 0.000 2.815 20 V HA 0.303 4.423 4.120 0.001 0.000 0.314 20 V C 0.005 176.252 176.094 0.255 0.000 1.064 20 V CA -0.991 61.454 62.300 0.243 0.000 0.952 20 V CB 1.885 33.874 31.823 0.277 0.000 1.020 20 V HN 0.646 nan 8.190 nan 0.000 0.439 21 K N 3.666 124.207 120.400 0.234 0.000 2.270 21 K HA 0.341 4.662 4.320 0.001 0.000 0.276 21 K C -2.493 174.271 176.600 0.272 0.000 1.023 21 K CA -1.282 55.138 56.287 0.221 0.000 0.955 21 K CB 1.084 33.689 32.500 0.175 0.000 0.975 21 K HN 0.344 nan 8.250 nan 0.000 0.471 22 P HA -0.002 nan 4.420 nan 0.000 0.271 22 P C -2.203 175.118 177.300 0.035 0.000 1.233 22 P CA -1.004 62.170 63.100 0.122 0.000 0.789 22 P CB 0.257 31.964 31.700 0.012 0.000 0.951 23 P HA -0.013 nan 4.420 nan 0.000 0.242 23 P C -0.203 176.970 177.300 -0.211 0.000 1.197 23 P CA 0.682 63.608 63.100 -0.291 0.000 0.765 23 P CB -0.030 31.374 31.700 -0.495 0.000 0.936 24 F N 0.001 120.075 119.950 0.206 0.000 2.406 24 F HA 0.249 4.777 4.527 0.001 0.000 0.327 24 F C 1.114 177.023 175.800 0.182 0.000 1.153 24 F CA -0.501 57.616 58.000 0.195 0.000 1.218 24 F CB 0.306 39.403 39.000 0.162 0.000 1.215 24 F HN -0.363 nan 8.300 nan 0.000 0.570 25 V N 0.649 120.755 119.914 0.321 0.000 2.789 25 V HA 0.223 4.343 4.120 0.001 0.000 0.311 25 V C -0.116 176.122 176.094 0.240 0.000 1.073 25 V CA -1.133 61.300 62.300 0.222 0.000 0.921 25 V CB 1.592 33.488 31.823 0.123 0.000 1.009 25 V HN 0.828 nan 8.190 nan 0.000 0.426 26 H N 2.720 121.952 119.070 0.270 0.000 2.852 26 H HA 0.487 5.044 4.556 0.001 0.000 0.362 26 H C 0.221 175.725 175.328 0.293 0.000 1.122 26 H CA 0.036 56.233 56.048 0.248 0.000 1.419 26 H CB 0.972 30.877 29.762 0.238 0.000 1.401 26 H HN 0.818 nan 8.280 nan 0.000 0.609 27 A N 3.050 126.063 122.820 0.322 0.000 2.540 27 A HA 0.239 4.560 4.320 0.001 0.000 0.239 27 A C -0.310 177.433 177.584 0.264 0.000 1.061 27 A CA 0.648 52.776 52.037 0.151 0.000 0.758 27 A CB -0.752 18.309 19.000 0.102 0.000 0.991 27 A HN 1.036 nan 8.150 nan 0.000 0.502 28 H N -1.014 118.127 119.070 0.118 0.000 2.932 28 H HA 0.694 5.250 4.556 0.001 0.000 0.307 28 H C -1.792 173.601 175.328 0.108 0.000 1.391 28 H CA -1.086 55.042 56.048 0.134 0.000 1.130 28 H CB 0.852 30.665 29.762 0.084 0.000 1.836 28 H HN 0.387 nan 8.280 nan 0.000 0.522 29 D N 0.433 121.010 120.400 0.295 0.000 2.256 29 D HA 0.147 4.787 4.640 0.001 0.000 0.246 29 D C 0.384 176.893 176.300 0.348 0.000 1.042 29 D CA -0.467 53.649 54.000 0.193 0.000 0.841 29 D CB 2.461 43.329 40.800 0.114 0.000 1.223 29 D HN 0.682 nan 8.370 nan 0.000 0.470 30 Q N 0.120 120.014 119.800 0.157 0.000 2.049 30 Q HA 0.033 4.374 4.340 0.001 0.000 0.198 30 Q C 0.350 176.486 176.000 0.226 0.000 0.971 30 Q CA 0.777 56.658 55.803 0.130 0.000 0.833 30 Q CB 0.396 29.053 28.738 -0.135 0.000 0.896 30 Q HN 0.235 nan 8.270 nan 0.000 0.434 31 V N 1.384 121.354 119.914 0.095 0.000 2.370 31 V HA 0.375 4.496 4.120 0.001 0.000 0.279 31 V C -0.304 175.742 176.094 -0.080 0.000 1.029 31 V CA -0.804 61.514 62.300 0.031 0.000 0.870 31 V CB 1.147 32.956 31.823 -0.023 0.000 0.984 31 V HN 0.209 nan 8.190 nan 0.000 0.451 32 A N 4.523 127.194 122.820 -0.248 0.000 2.515 32 A HA 0.227 4.547 4.320 0.001 0.000 0.263 32 A C 0.980 178.445 177.584 -0.198 0.000 1.096 32 A CA 0.039 51.823 52.037 -0.421 0.000 0.769 32 A CB -0.134 18.557 19.000 -0.515 0.000 1.040 32 A HN 0.945 nan 8.150 nan 0.000 0.505 33 K N 1.032 121.337 120.400 -0.158 0.000 2.404 33 K HA 0.077 4.398 4.320 0.001 0.000 0.194 33 K C 0.665 177.217 176.600 -0.080 0.000 1.023 33 K CA 0.983 57.215 56.287 -0.092 0.000 1.094 33 K CB 0.251 32.712 32.500 -0.065 0.000 0.841 33 K HN 0.886 nan 8.250 nan 0.000 0.523 34 T N -3.855 110.640 114.554 -0.099 0.000 2.838 34 T HA 0.586 4.937 4.350 0.001 0.000 0.292 34 T C 0.548 175.207 174.700 -0.068 0.000 1.113 34 T CA -0.864 61.195 62.100 -0.068 0.000 1.008 34 T CB 1.559 70.395 68.868 -0.054 0.000 1.259 34 T HN 0.024 nan 8.240 nan 0.000 0.520 35 G N 0.195 108.971 108.800 -0.040 0.000 2.508 35 G HA2 0.590 4.551 3.960 0.001 0.000 0.278 35 G HA3 0.590 4.551 3.960 0.001 0.000 0.278 35 G C -2.548 172.344 174.900 -0.013 0.000 1.389 35 G CA -1.488 43.597 45.100 -0.025 0.000 1.050 35 G HN 0.705 nan 8.290 nan 0.000 0.522 36 P HA 0.185 nan 4.420 nan 0.000 0.265 36 P C -0.218 177.118 177.300 0.060 0.000 1.187 36 P CA 0.517 63.642 63.100 0.040 0.000 0.766 36 P CB 0.538 32.283 31.700 0.075 0.000 0.820 37 R N 0.887 121.430 120.500 0.072 0.000 2.855 37 R HA 0.653 4.994 4.340 0.001 0.000 0.266 37 R C -1.331 175.028 176.300 0.099 0.000 1.034 37 R CA -1.171 54.964 56.100 0.059 0.000 0.944 37 R CB 1.600 31.910 30.300 0.017 0.000 1.219 37 R HN 0.109 nan 8.270 nan 0.000 0.474 38 V N 2.321 122.259 119.914 0.039 0.000 2.334 38 V HA 0.271 4.392 4.120 0.001 0.000 0.281 38 V C -0.397 175.667 176.094 -0.049 0.000 1.016 38 V CA -0.662 61.650 62.300 0.021 0.000 0.832 38 V CB 1.528 33.325 31.823 -0.043 0.000 0.999 38 V HN 0.397 nan 8.190 nan 0.000 0.439 39 V N 5.120 124.994 119.914 -0.068 0.000 2.407 39 V HA 0.417 4.537 4.120 0.001 0.000 0.278 39 V C 0.106 176.044 176.094 -0.259 0.000 1.037 39 V CA -0.654 61.528 62.300 -0.196 0.000 0.900 39 V CB 1.453 33.183 31.823 -0.155 0.000 0.983 39 V HN 0.887 nan 8.190 nan 0.000 0.459 40 E N 4.065 124.037 120.200 -0.380 0.000 2.166 40 E HA 0.666 5.017 4.350 0.001 0.000 0.275 40 E C -1.455 174.881 176.600 -0.440 0.000 0.941 40 E CA -0.309 55.932 56.400 -0.264 0.000 0.784 40 E CB 1.932 31.533 29.700 -0.164 0.000 1.115 40 E HN 0.530 nan 8.360 nan 0.000 0.399 41 F N 0.252 120.155 119.950 -0.078 0.000 2.603 41 F HA 0.495 5.023 4.527 0.001 0.000 0.317 41 F C 0.084 175.861 175.800 -0.038 0.000 1.066 41 F CA -0.702 57.257 58.000 -0.068 0.000 0.941 41 F CB 2.523 41.480 39.000 -0.071 0.000 1.291 41 F HN 0.166 nan 8.300 nan 0.000 0.472 42 T N 3.013 117.676 114.554 0.182 0.000 2.921 42 T HA 0.616 4.967 4.350 0.001 0.000 0.297 42 T C -0.775 173.992 174.700 0.113 0.000 1.013 42 T CA -0.642 61.525 62.100 0.112 0.000 0.990 42 T CB 1.225 70.135 68.868 0.070 0.000 1.023 42 T HN 0.375 nan 8.240 nan 0.000 0.447 43 M N 2.480 122.140 119.600 0.100 0.000 2.327 43 M HA 0.401 4.882 4.480 0.001 0.000 0.298 43 M C -0.720 175.658 176.300 0.130 0.000 1.065 43 M CA -0.695 54.673 55.300 0.113 0.000 0.916 43 M CB 2.537 35.189 32.600 0.086 0.000 1.630 43 M HN 0.459 nan 8.290 nan 0.000 0.442 44 T N 3.834 118.462 114.554 0.124 0.000 2.794 44 T HA 0.591 4.942 4.350 0.001 0.000 0.280 44 T C 0.038 174.790 174.700 0.087 0.000 0.987 44 T CA -0.502 61.655 62.100 0.096 0.000 0.993 44 T CB 0.992 69.900 68.868 0.068 0.000 0.939 44 T HN 0.452 nan 8.240 nan 0.000 0.449 45 I N 3.197 123.793 120.570 0.043 0.000 2.496 45 I HA 0.264 4.435 4.170 0.001 0.000 0.285 45 I C 0.548 176.609 176.117 -0.093 0.000 1.080 45 I CA -0.014 61.235 61.300 -0.085 0.000 1.404 45 I CB 0.585 38.484 38.000 -0.168 0.000 1.403 45 I HN 0.556 nan 8.210 nan 0.000 0.539 46 E N 5.841 125.958 120.200 -0.139 0.000 2.260 46 E HA 0.335 4.685 4.350 0.001 0.000 0.266 46 E C -1.356 175.167 176.600 -0.129 0.000 0.887 46 E CA -0.704 55.643 56.400 -0.089 0.000 0.777 46 E CB 2.003 31.680 29.700 -0.038 0.000 1.205 46 E HN 0.511 nan 8.360 nan 0.000 0.414 47 E N 3.497 123.645 120.200 -0.087 0.000 2.156 47 E HA 0.358 4.708 4.350 0.001 0.000 0.279 47 E C -0.618 175.972 176.600 -0.017 0.000 0.965 47 E CA -0.555 55.802 56.400 -0.072 0.000 0.789 47 E CB 1.271 30.953 29.700 -0.031 0.000 1.098 47 E HN 0.363 nan 8.360 nan 0.000 0.397 48 K N 1.398 121.789 120.400 -0.015 0.000 2.575 48 K HA 0.399 4.720 4.320 0.001 0.000 0.279 48 K C -1.021 175.546 176.600 -0.054 0.000 0.969 48 K CA -1.095 55.188 56.287 -0.007 0.000 0.868 48 K CB 1.457 33.942 32.500 -0.026 0.000 1.457 48 K HN 0.066 nan 8.250 nan 0.000 0.426 49 K N 1.042 121.383 120.400 -0.099 0.000 2.326 49 K HA 0.327 4.648 4.320 0.001 0.000 0.275 49 K C -0.927 175.572 176.600 -0.168 0.000 1.018 49 K CA -0.532 55.620 56.287 -0.225 0.000 0.962 49 K CB 0.543 32.895 32.500 -0.246 0.000 0.953 49 K HN 0.427 nan 8.250 nan 0.000 0.475 50 L N 2.335 123.432 121.223 -0.209 0.000 2.431 50 L HA 0.286 4.627 4.340 0.001 0.000 0.266 50 L C -1.320 175.416 176.870 -0.223 0.000 0.978 50 L CA -0.724 54.005 54.840 -0.185 0.000 0.822 50 L CB 2.281 44.226 42.059 -0.190 0.000 1.310 50 L HN 0.271 nan 8.230 nan 0.000 0.409 51 V N 5.460 125.268 119.914 -0.176 0.000 2.383 51 V HA 0.256 4.377 4.120 0.001 0.000 0.275 51 V C 1.100 177.077 176.094 -0.196 0.000 1.036 51 V CA -0.185 62.007 62.300 -0.179 0.000 0.889 51 V CB 1.195 32.949 31.823 -0.114 0.000 0.985 51 V HN 0.770 nan 8.190 nan 0.000 0.459 52 I N 0.401 120.802 120.570 -0.281 0.000 3.783 52 I HA 0.349 4.520 4.170 0.001 0.000 0.310 52 I C 0.290 176.328 176.117 -0.131 0.000 1.274 52 I CA 0.063 61.202 61.300 -0.269 0.000 1.294 52 I CB 0.292 37.965 38.000 -0.543 0.000 1.051 52 I HN 0.661 nan 8.210 nan 0.000 0.435 53 D N -0.115 120.230 120.400 -0.092 0.000 2.592 53 D HA 0.292 4.932 4.640 0.001 0.000 0.263 53 D C 0.530 176.830 176.300 0.001 0.000 1.132 53 D CA -0.845 53.160 54.000 0.007 0.000 0.996 53 D CB 1.067 41.935 40.800 0.114 0.000 1.442 53 D HN -0.274 nan 8.370 nan 0.000 0.486 54 R N -0.326 120.185 120.500 0.019 0.000 2.148 54 R HA 0.049 4.390 4.340 0.001 0.000 0.227 54 R C 1.230 177.542 176.300 0.020 0.000 1.103 54 R CA 1.077 57.185 56.100 0.015 0.000 0.983 54 R CB -0.197 30.114 30.300 0.018 0.000 0.874 54 R HN 0.541 nan 8.270 nan 0.000 0.451 55 E N -0.325 119.898 120.200 0.039 0.000 2.512 55 E HA 0.042 4.393 4.350 0.001 0.000 0.195 55 E C 0.534 177.156 176.600 0.037 0.000 1.083 55 E CA 0.541 56.971 56.400 0.050 0.000 0.873 55 E CB 0.222 29.978 29.700 0.094 0.000 0.897 55 E HN 0.516 nan 8.360 nan 0.000 0.514 56 G N 2.053 110.857 108.800 0.007 0.000 2.143 56 G HA2 -0.277 3.683 3.960 0.001 0.000 0.248 56 G HA3 -0.277 3.683 3.960 0.001 0.000 0.248 56 G C 0.428 175.303 174.900 -0.042 0.000 0.991 56 G CA 0.518 45.606 45.100 -0.020 0.000 0.689 56 G HN 0.241 nan 8.290 nan 0.000 0.522 57 T N 0.432 114.955 114.554 -0.052 0.000 2.934 57 T HA 0.390 4.740 4.350 0.001 0.000 0.306 57 T C 0.236 174.809 174.700 -0.211 0.000 1.042 57 T CA 0.963 62.986 62.100 -0.129 0.000 1.145 57 T CB 1.546 70.250 68.868 -0.274 0.000 0.982 57 T HN 0.508 nan 8.240 nan 0.000 0.544 58 E N 2.142 122.224 120.200 -0.196 0.000 2.266 58 E HA 0.638 4.988 4.350 0.001 0.000 0.268 58 E C -0.733 175.723 176.600 -0.240 0.000 0.879 58 E CA -0.847 55.420 56.400 -0.222 0.000 0.762 58 E CB 1.093 30.695 29.700 -0.163 0.000 1.199 58 E HN 0.681 nan 8.360 nan 0.000 0.422 59 I N -0.477 119.909 120.570 -0.307 0.000 3.074 59 I HA 0.489 4.659 4.170 0.001 0.000 0.310 59 I C -1.106 174.836 176.117 -0.292 0.000 1.153 59 I CA -1.117 60.030 61.300 -0.256 0.000 0.993 59 I CB 2.101 39.885 38.000 -0.361 0.000 1.237 59 I HN 0.502 nan 8.210 nan 0.000 0.443 60 H N 2.713 121.753 119.070 -0.050 0.000 2.787 60 H HA 0.639 5.195 4.556 0.001 0.000 0.275 60 H C 0.136 175.395 175.328 -0.115 0.000 1.183 60 H CA -0.052 55.964 56.048 -0.054 0.000 1.290 60 H CB 0.938 30.701 29.762 0.002 0.000 1.438 60 H HN 0.781 nan 8.280 nan 0.000 0.487 61 A N 3.832 126.608 122.820 -0.073 0.000 2.388 61 A HA 0.401 4.722 4.320 0.001 0.000 0.257 61 A C 0.020 177.526 177.584 -0.130 0.000 1.095 61 A CA -0.431 51.550 52.037 -0.092 0.000 0.791 61 A CB 0.278 19.227 19.000 -0.083 0.000 1.029 61 A HN 0.715 nan 8.150 nan 0.000 0.489 62 M N 2.892 122.373 119.600 -0.198 0.000 2.043 62 M HA 0.311 4.791 4.480 0.001 0.000 0.322 62 M C -0.007 176.104 176.300 -0.315 0.000 0.962 62 M CA -0.212 54.900 55.300 -0.314 0.000 0.927 62 M CB 1.703 34.039 32.600 -0.440 0.000 1.466 62 M HN 0.859 nan 8.290 nan 0.000 0.412 63 T N -0.650 113.728 114.554 -0.294 0.000 2.932 63 T HA 0.707 5.058 4.350 0.001 0.000 0.289 63 T C -0.755 173.785 174.700 -0.266 0.000 1.039 63 T CA -0.636 61.335 62.100 -0.214 0.000 1.024 63 T CB 1.395 70.221 68.868 -0.070 0.000 1.090 63 T HN 0.264 nan 8.240 nan 0.000 0.496 64 F N 2.056 122.008 119.950 0.003 0.000 2.361 64 F HA 0.473 5.000 4.527 0.001 0.000 0.364 64 F C 0.965 176.797 175.800 0.054 0.000 1.117 64 F CA -0.722 57.299 58.000 0.033 0.000 1.071 64 F CB 0.588 39.664 39.000 0.127 0.000 1.188 64 F HN 0.766 nan 8.300 nan 0.000 0.464 65 N N 2.230 121.055 118.700 0.209 0.000 2.829 65 N HA -0.187 4.553 4.740 0.001 0.000 0.250 65 N C 0.957 176.528 175.510 0.103 0.000 1.090 65 N CA 1.303 54.442 53.050 0.148 0.000 0.781 65 N CB -1.159 37.431 38.487 0.172 0.000 1.124 65 N HN 1.081 nan 8.380 nan 0.000 0.559 66 G N -2.155 106.684 108.800 0.065 0.000 2.143 66 G HA2 -0.234 3.727 3.960 0.001 0.000 0.249 66 G HA3 -0.234 3.727 3.960 0.001 0.000 0.249 66 G C 0.002 174.927 174.900 0.043 0.000 0.981 66 G CA 1.072 46.195 45.100 0.038 0.000 0.665 66 G HN 1.491 nan 8.290 nan 0.000 0.528 67 S N -1.906 113.835 115.700 0.068 0.000 2.627 67 S HA 0.823 5.294 4.470 0.001 0.000 0.283 67 S C -0.898 173.741 174.600 0.065 0.000 1.127 67 S CA -0.566 57.672 58.200 0.063 0.000 0.863 67 S CB 3.156 66.407 63.200 0.085 0.000 1.121 67 S HN 1.071 nan 8.310 nan 0.000 0.479 68 V N 2.927 122.867 119.914 0.043 0.000 2.447 68 V HA 0.521 4.642 4.120 0.001 0.000 0.292 68 V C -2.300 173.787 176.094 -0.012 0.000 1.021 68 V CA -1.563 60.759 62.300 0.038 0.000 0.850 68 V CB 1.495 33.363 31.823 0.075 0.000 1.005 68 V HN 0.863 nan 8.190 nan 0.000 0.426 69 P HA 0.317 nan 4.420 nan 0.000 0.279 69 P C 0.346 177.724 177.300 0.130 0.000 1.282 69 P CA -0.047 63.064 63.100 0.018 0.000 0.788 69 P CB 0.923 32.594 31.700 -0.049 0.000 1.139 70 G N -0.096 108.831 108.800 0.212 0.000 2.634 70 G HA2 0.351 4.312 3.960 0.001 0.000 0.255 70 G HA3 0.351 4.312 3.960 0.001 0.000 0.255 70 G C -2.287 172.814 174.900 0.335 0.000 1.205 70 G CA -1.156 44.141 45.100 0.329 0.000 0.884 70 G HN 0.435 nan 8.290 nan 0.000 0.549 71 P HA 0.103 nan 4.420 nan 0.000 0.271 71 P C -0.418 177.028 177.300 0.244 0.000 1.218 71 P CA -0.485 62.793 63.100 0.296 0.000 0.780 71 P CB 1.281 33.129 31.700 0.247 0.000 0.901 72 L N 3.588 124.895 121.223 0.141 0.000 2.360 72 L HA 0.244 4.584 4.340 0.001 0.000 0.276 72 L C 0.142 177.036 176.870 0.041 0.000 1.121 72 L CA 0.269 55.035 54.840 -0.124 0.000 0.845 72 L CB -0.222 41.633 42.059 -0.341 0.000 1.143 72 L HN 0.312 nan 8.230 nan 0.000 0.452 73 M N 5.219 124.812 119.600 -0.012 0.000 2.264 73 M HA 0.491 4.971 4.480 0.001 0.000 0.352 73 M C -0.974 175.348 176.300 0.037 0.000 1.173 73 M CA -0.569 54.690 55.300 -0.068 0.000 1.075 73 M CB 1.726 33.999 32.600 -0.544 0.000 1.621 73 M HN 0.313 nan 8.290 nan 0.000 0.457 74 V N 4.364 124.449 119.914 0.284 0.000 2.483 74 V HA 0.734 4.855 4.120 0.001 0.000 0.297 74 V C -0.347 175.864 176.094 0.195 0.000 1.027 74 V CA -0.711 61.604 62.300 0.026 0.000 0.855 74 V CB 1.678 33.246 31.823 -0.425 0.000 0.995 74 V HN 0.767 nan 8.190 nan 0.000 0.424 75 V N 1.150 121.097 119.914 0.055 0.000 3.156 75 V HA 0.701 4.822 4.120 0.001 0.000 0.310 75 V C -0.930 175.105 176.094 -0.099 0.000 1.234 75 V CA -0.816 61.533 62.300 0.081 0.000 1.065 75 V CB 2.505 34.395 31.823 0.110 0.000 1.088 75 V HN 0.793 nan 8.190 nan 0.000 0.451 76 H N -0.014 119.085 119.070 0.049 0.000 2.573 76 H HA 0.470 5.027 4.556 0.001 0.000 0.351 76 H C -0.474 174.860 175.328 0.009 0.000 1.163 76 H CA -0.320 55.749 56.048 0.034 0.000 1.205 76 H CB 2.137 31.914 29.762 0.026 0.000 1.605 76 H HN 0.937 nan 8.280 nan 0.000 0.525 77 E N 1.076 121.351 120.200 0.126 0.000 2.529 77 E HA -0.152 4.199 4.350 0.001 0.000 0.259 77 E C -0.210 176.397 176.600 0.012 0.000 0.966 77 E CA 0.568 57.005 56.400 0.062 0.000 0.937 77 E CB 0.081 29.824 29.700 0.072 0.000 0.923 77 E HN 0.761 nan 8.360 nan 0.000 0.468 78 N N 1.823 120.482 118.700 -0.068 0.000 2.965 78 N HA -0.175 4.565 4.740 0.001 0.000 0.232 78 N C -0.958 174.393 175.510 -0.265 0.000 0.913 78 N CA 0.769 53.721 53.050 -0.163 0.000 0.981 78 N CB -0.459 37.975 38.487 -0.087 0.000 1.077 78 N HN 0.521 nan 8.380 nan 0.000 0.589 79 D N -0.559 119.731 120.400 -0.184 0.000 2.398 79 D HA 0.241 4.882 4.640 0.001 0.000 0.247 79 D C -0.182 175.900 176.300 -0.363 0.000 1.227 79 D CA 0.447 54.361 54.000 -0.143 0.000 0.980 79 D CB 0.369 41.157 40.800 -0.019 0.000 1.106 79 D HN 0.058 nan 8.370 nan 0.000 0.493 80 Y N -0.515 119.705 120.300 -0.133 0.000 2.341 80 Y HA 0.354 4.904 4.550 0.001 0.000 0.338 80 Y C 0.053 175.773 175.900 -0.300 0.000 0.965 80 Y CA -0.874 57.091 58.100 -0.224 0.000 1.108 80 Y CB 1.540 39.904 38.460 -0.159 0.000 1.180 80 Y HN -0.089 nan 8.280 nan 0.000 0.458 81 V N 3.326 122.961 119.914 -0.466 0.000 2.465 81 V HA 0.274 4.394 4.120 0.001 0.000 0.279 81 V C -0.287 175.590 176.094 -0.361 0.000 1.045 81 V CA -0.745 61.254 62.300 -0.503 0.000 0.938 81 V CB 1.402 32.548 31.823 -1.128 0.000 0.986 81 V HN 0.751 nan 8.190 nan 0.000 0.467 82 E N 4.077 124.209 120.200 -0.114 0.000 2.235 82 E HA 0.516 4.866 4.350 0.001 0.000 0.252 82 E C -1.549 175.069 176.600 0.031 0.000 0.886 82 E CA -0.687 55.679 56.400 -0.056 0.000 0.767 82 E CB 1.585 31.256 29.700 -0.048 0.000 1.205 82 E HN 0.582 nan 8.360 nan 0.000 0.421 83 L N 4.475 125.719 121.223 0.035 0.000 2.313 83 L HA 0.479 4.819 4.340 0.001 0.000 0.283 83 L C -0.870 176.050 176.870 0.082 0.000 1.013 83 L CA -0.442 54.453 54.840 0.093 0.000 0.816 83 L CB 1.330 43.451 42.059 0.104 0.000 1.236 83 L HN 0.478 nan 8.230 nan 0.000 0.419 84 R N 4.976 125.525 120.500 0.082 0.000 2.215 84 R HA 0.488 4.829 4.340 0.001 0.000 0.336 84 R C -1.551 174.798 176.300 0.082 0.000 0.996 84 R CA -0.718 55.423 56.100 0.069 0.000 0.847 84 R CB 0.782 31.113 30.300 0.052 0.000 1.127 84 R HN 0.682 nan 8.270 nan 0.000 0.465 85 L N 6.574 127.850 121.223 0.090 0.000 2.282 85 L HA 0.501 4.841 4.340 0.001 0.000 0.288 85 L C -1.029 175.901 176.870 0.099 0.000 1.033 85 L CA -0.276 54.630 54.840 0.109 0.000 0.807 85 L CB 1.380 43.519 42.059 0.133 0.000 1.209 85 L HN 0.609 nan 8.230 nan 0.000 0.423 86 I N 4.721 125.350 120.570 0.099 0.000 2.436 86 I HA 0.356 4.527 4.170 0.001 0.000 0.289 86 I C -0.535 175.632 176.117 0.083 0.000 1.010 86 I CA -0.592 60.756 61.300 0.081 0.000 1.098 86 I CB 1.733 39.772 38.000 0.065 0.000 1.266 86 I HN 0.537 nan 8.210 nan 0.000 0.434 87 N N 8.810 127.560 118.700 0.082 0.000 2.707 87 N HA 0.361 5.102 4.740 0.001 0.000 0.235 87 N C -2.628 172.922 175.510 0.067 0.000 1.028 87 N CA -2.185 50.917 53.050 0.087 0.000 0.906 87 N CB 1.111 39.673 38.487 0.126 0.000 1.131 87 N HN 0.196 nan 8.380 nan 0.000 0.509 88 P HA 0.036 nan 4.420 nan 0.000 0.269 88 P C -0.046 177.279 177.300 0.041 0.000 1.217 88 P CA 0.046 63.171 63.100 0.042 0.000 0.783 88 P CB 0.846 32.566 31.700 0.034 0.000 0.898 89 D N -1.339 119.081 120.400 0.034 0.000 2.378 89 D HA -0.121 4.519 4.640 0.001 0.000 0.222 89 D C 1.123 177.439 176.300 0.028 0.000 0.980 89 D CA 0.904 54.922 54.000 0.030 0.000 0.907 89 D CB -0.772 40.043 40.800 0.024 0.000 0.899 89 D HN 0.324 nan 8.370 nan 0.000 0.527 90 T N -3.231 111.340 114.554 0.028 0.000 3.067 90 T HA -0.022 4.329 4.350 0.001 0.000 0.261 90 T C 0.949 175.667 174.700 0.029 0.000 1.110 90 T CA -0.239 61.876 62.100 0.026 0.000 1.113 90 T CB -0.249 68.633 68.868 0.023 0.000 0.917 90 T HN 0.006 nan 8.240 nan 0.000 0.499 91 N N 2.190 120.912 118.700 0.037 0.000 2.424 91 N HA 0.209 4.949 4.740 0.001 0.000 0.257 91 N C 1.343 176.878 175.510 0.042 0.000 1.250 91 N CA 0.628 53.708 53.050 0.050 0.000 0.946 91 N CB 1.430 39.970 38.487 0.088 0.000 1.175 91 N HN 0.491 nan 8.380 nan 0.000 0.477 92 T N -2.735 111.840 114.554 0.036 0.000 2.971 92 T HA 0.324 4.675 4.350 0.001 0.000 0.252 92 T C 0.736 175.428 174.700 -0.012 0.000 1.022 92 T CA 0.039 62.146 62.100 0.011 0.000 0.980 92 T CB 0.106 68.975 68.868 0.001 0.000 1.044 92 T HN 0.221 nan 8.240 nan 0.000 0.501 93 L N 1.314 122.517 121.223 -0.032 0.000 2.322 93 L HA 0.687 5.028 4.340 0.001 0.000 0.269 93 L C -0.510 176.174 176.870 -0.310 0.000 1.012 93 L CA -1.633 53.106 54.840 -0.167 0.000 0.815 93 L CB 1.998 43.899 42.059 -0.263 0.000 1.295 93 L HN 0.121 nan 8.230 nan 0.000 0.438 94 L N 0.909 121.949 121.223 -0.305 0.000 2.371 94 L HA 0.437 4.778 4.340 0.001 0.000 0.272 94 L C -0.668 175.932 176.870 -0.449 0.000 1.124 94 L CA 0.344 55.039 54.840 -0.242 0.000 0.816 94 L CB 0.336 42.317 42.059 -0.131 0.000 1.129 94 L HN 0.456 nan 8.230 nan 0.000 0.448 95 H N 2.954 122.047 119.070 0.038 0.000 2.949 95 H HA 0.599 5.155 4.556 0.001 0.000 0.356 95 H C -0.974 174.385 175.328 0.051 0.000 1.212 95 H CA -0.798 55.276 56.048 0.043 0.000 1.136 95 H CB 1.954 31.738 29.762 0.038 0.000 1.869 95 H HN 0.817 nan 8.280 nan 0.000 0.556 96 N N 0.338 119.172 118.700 0.222 0.000 3.449 96 N HA 0.399 5.139 4.740 0.001 0.000 0.312 96 N C -1.484 174.170 175.510 0.239 0.000 1.582 96 N CA -0.678 52.477 53.050 0.175 0.000 0.850 96 N CB 1.965 40.506 38.487 0.090 0.000 1.822 96 N HN 0.648 nan 8.380 nan 0.000 0.577 97 I N -0.791 119.860 120.570 0.134 0.000 2.752 97 I HA 0.391 4.561 4.170 0.001 0.000 0.295 97 I C -1.967 174.088 176.117 -0.103 0.000 1.219 97 I CA -0.469 60.843 61.300 0.021 0.000 1.030 97 I CB 2.055 39.955 38.000 -0.168 0.000 1.259 97 I HN 0.620 nan 8.210 nan 0.000 0.423 98 D N 6.681 126.921 120.400 -0.267 0.000 2.593 98 D HA 0.363 5.004 4.640 0.001 0.000 0.251 98 D C -1.715 174.340 176.300 -0.407 0.000 1.140 98 D CA -0.073 53.764 54.000 -0.273 0.000 0.855 98 D CB 1.140 41.745 40.800 -0.325 0.000 1.267 98 D HN 0.222 nan 8.370 nan 0.000 0.532 99 F N 2.530 122.316 119.950 -0.274 0.000 2.404 99 F HA 0.290 4.817 4.527 0.001 0.000 0.354 99 F C 1.821 177.494 175.800 -0.210 0.000 1.122 99 F CA -0.539 57.277 58.000 -0.306 0.000 1.080 99 F CB 1.429 40.022 39.000 -0.678 0.000 1.131 99 F HN 0.511 nan 8.300 nan 0.000 0.471 100 H N 1.841 120.877 119.070 -0.057 0.000 2.546 100 H HA -0.005 4.552 4.556 0.001 0.000 0.277 100 H C 1.695 176.819 175.328 -0.340 0.000 1.004 100 H CA 0.518 56.544 56.048 -0.037 0.000 1.231 100 H CB 0.533 30.418 29.762 0.206 0.000 1.382 100 H HN 0.742 nan 8.280 nan 0.000 0.580 101 A N 0.862 123.349 122.820 -0.556 0.000 2.178 101 A HA 0.341 4.661 4.320 0.001 0.000 0.211 101 A C 1.288 178.485 177.584 -0.646 0.000 1.157 101 A CA 0.354 51.664 52.037 -1.210 0.000 0.780 101 A CB 0.103 18.557 19.000 -0.910 0.000 0.828 101 A HN 0.283 nan 8.150 nan 0.000 0.476 102 A N -0.557 121.885 122.820 -0.629 0.000 2.282 102 A HA 0.611 4.932 4.320 0.001 0.000 0.319 102 A C -0.028 177.393 177.584 -0.272 0.000 1.121 102 A CA -0.198 51.490 52.037 -0.582 0.000 0.836 102 A CB 0.388 18.762 19.000 -1.043 0.000 1.146 102 A HN 0.140 nan 8.150 nan 0.000 0.494 103 T N 1.007 115.471 114.554 -0.150 0.000 2.770 103 T HA 0.660 5.011 4.350 0.001 0.000 0.283 103 T C 0.247 174.914 174.700 -0.055 0.000 0.988 103 T CA 0.673 62.724 62.100 -0.081 0.000 0.957 103 T CB 0.779 69.623 68.868 -0.039 0.000 0.930 103 T HN 2.162 nan 8.240 nan 0.000 0.443 104 G N 2.094 110.865 108.800 -0.049 0.000 2.612 104 G HA2 0.379 4.339 3.960 0.001 0.000 0.686 104 G HA3 0.379 4.339 3.960 0.001 0.000 0.686 104 G C 0.212 175.096 174.900 -0.028 0.000 1.274 104 G CA -0.373 44.710 45.100 -0.028 0.000 0.849 104 G HN 1.751 nan 8.290 nan 0.000 0.595 105 A N -0.888 121.926 122.820 -0.011 0.000 2.550 105 A HA 0.157 4.477 4.320 0.001 0.000 0.298 105 A C 1.521 179.100 177.584 -0.008 0.000 1.485 105 A CA 1.470 53.505 52.037 -0.004 0.000 0.780 105 A CB -1.344 17.660 19.000 0.006 0.000 1.045 105 A HN 2.671 nan 8.150 nan 0.000 0.423 106 L N -3.168 118.047 121.223 -0.013 0.000 3.678 106 L HA -0.191 4.150 4.340 0.001 0.000 0.425 106 L C 1.713 178.567 176.870 -0.027 0.000 1.240 106 L CA 2.021 56.854 54.840 -0.011 0.000 0.876 106 L CB -2.146 39.916 42.059 0.004 0.000 1.766 106 L HN 2.370 nan 8.230 nan 0.000 0.917 107 G N -1.754 107.014 108.800 -0.052 0.000 2.166 107 G HA2 0.084 4.045 3.960 0.001 0.000 0.260 107 G HA3 0.084 4.045 3.960 0.001 0.000 0.260 107 G C 1.680 176.538 174.900 -0.071 0.000 0.986 107 G CA 0.983 46.030 45.100 -0.088 0.000 0.683 107 G HN 2.058 nan 8.290 nan 0.000 0.527 108 G N -1.877 106.904 108.800 -0.031 0.000 2.259 108 G HA2 0.090 4.051 3.960 0.001 0.000 0.217 108 G HA3 0.090 4.051 3.960 0.001 0.000 0.217 108 G C 2.031 176.952 174.900 0.034 0.000 1.001 108 G CA 1.036 46.148 45.100 0.020 0.000 0.627 108 G HN 1.858 nan 8.290 nan 0.000 0.501 109 G N 1.108 109.915 108.800 0.010 0.000 2.469 109 G HA2 0.161 4.122 3.960 0.001 0.000 0.220 109 G HA3 0.161 4.122 3.960 0.001 0.000 0.220 109 G C 1.888 176.804 174.900 0.026 0.000 1.136 109 G CA 2.562 47.673 45.100 0.019 0.000 0.759 109 G HN 1.660 nan 8.290 nan 0.000 0.562 110 A N -0.607 122.224 122.820 0.019 0.000 2.168 110 A HA 0.337 4.657 4.320 0.001 0.000 0.215 110 A C 1.897 179.496 177.584 0.025 0.000 1.152 110 A CA 0.796 52.844 52.037 0.019 0.000 0.716 110 A CB -0.035 18.973 19.000 0.013 0.000 0.794 110 A HN 0.302 nan 8.150 nan 0.000 0.465 111 L N -0.980 120.264 121.223 0.034 0.000 2.766 111 L HA 0.129 4.470 4.340 0.001 0.000 0.242 111 L C 1.604 178.506 176.870 0.053 0.000 1.136 111 L CA 1.660 56.525 54.840 0.041 0.000 0.933 111 L CB 0.322 42.408 42.059 0.046 0.000 1.241 111 L HN 0.449 nan 8.230 nan 0.000 0.522 112 T N -4.621 109.969 114.554 0.060 0.000 3.228 112 T HA 0.232 4.583 4.350 0.001 0.000 0.278 112 T C 0.579 175.324 174.700 0.076 0.000 1.014 112 T CA -0.348 61.798 62.100 0.077 0.000 0.904 112 T CB -0.168 68.760 68.868 0.101 0.000 1.110 112 T HN 0.082 nan 8.240 nan 0.000 0.541 113 Q N 2.179 122.011 119.800 0.054 0.000 2.262 113 Q HA 0.428 4.768 4.340 0.001 0.000 0.272 113 Q C -0.322 175.707 176.000 0.048 0.000 1.076 113 Q CA -0.371 55.459 55.803 0.044 0.000 0.905 113 Q CB 0.935 29.684 28.738 0.019 0.000 1.182 113 Q HN 0.562 nan 8.270 nan 0.000 0.390 114 V N 0.501 120.454 119.914 0.064 0.000 2.588 114 V HA 0.526 4.646 4.120 0.001 0.000 0.304 114 V C -0.417 175.710 176.094 0.055 0.000 1.042 114 V CA -1.178 61.161 62.300 0.065 0.000 0.877 114 V CB 1.855 33.731 31.823 0.089 0.000 0.996 114 V HN 0.596 nan 8.190 nan 0.000 0.425 115 N N 3.347 122.068 118.700 0.035 0.000 2.434 115 N HA 0.526 5.267 4.740 0.001 0.000 0.266 115 N C -2.754 172.781 175.510 0.042 0.000 1.223 115 N CA -1.502 51.561 53.050 0.020 0.000 0.972 115 N CB 1.422 39.914 38.487 0.009 0.000 1.207 115 N HN 0.459 nan 8.380 nan 0.000 0.525 116 P HA 0.074 nan 4.420 nan 0.000 0.265 116 P C 0.587 177.909 177.300 0.037 0.000 1.193 116 P CA 0.765 63.894 63.100 0.048 0.000 0.765 116 P CB 0.328 32.050 31.700 0.037 0.000 0.823 117 G N 1.428 110.253 108.800 0.040 0.000 2.176 117 G HA2 -0.195 3.766 3.960 0.001 0.000 0.232 117 G HA3 -0.195 3.766 3.960 0.001 0.000 0.232 117 G C -0.078 174.842 174.900 0.034 0.000 0.986 117 G CA -0.278 44.842 45.100 0.033 0.000 0.643 117 G HN 0.544 nan 8.290 nan 0.000 0.522 118 E N 0.216 120.441 120.200 0.042 0.000 2.263 118 E HA 0.630 4.980 4.350 0.001 0.000 0.264 118 E C -0.096 176.536 176.600 0.053 0.000 0.923 118 E CA -0.580 55.846 56.400 0.042 0.000 0.802 118 E CB 1.544 31.268 29.700 0.040 0.000 1.228 118 E HN 0.586 nan 8.360 nan 0.000 0.417 119 E N 0.126 120.356 120.200 0.049 0.000 2.433 119 E HA 0.652 5.002 4.350 0.001 0.000 0.278 119 E C -1.265 175.367 176.600 0.053 0.000 0.976 119 E CA -0.806 55.628 56.400 0.057 0.000 0.793 119 E CB 2.511 32.241 29.700 0.050 0.000 1.311 119 E HN 0.337 nan 8.360 nan 0.000 0.460 120 T N -0.120 114.471 114.554 0.061 0.000 2.821 120 T HA 0.473 4.824 4.350 0.001 0.000 0.306 120 T C -1.561 173.175 174.700 0.059 0.000 1.313 120 T CA -0.438 61.696 62.100 0.056 0.000 1.012 120 T CB 2.118 71.022 68.868 0.061 0.000 1.298 120 T HN 0.468 nan 8.240 nan 0.000 0.502 121 T N 3.219 117.803 114.554 0.050 0.000 2.864 121 T HA 0.579 4.929 4.350 0.001 0.000 0.299 121 T C -1.057 173.673 174.700 0.050 0.000 1.011 121 T CA -0.437 61.692 62.100 0.048 0.000 0.975 121 T CB 0.873 69.758 68.868 0.028 0.000 0.962 121 T HN 0.524 nan 8.240 nan 0.000 0.448 122 L N 3.411 124.676 121.223 0.070 0.000 2.322 122 L HA 0.782 5.122 4.340 0.001 0.000 0.279 122 L C -0.178 176.730 176.870 0.063 0.000 1.036 122 L CA -0.545 54.347 54.840 0.086 0.000 0.807 122 L CB 1.244 43.386 42.059 0.139 0.000 1.226 122 L HN 0.569 nan 8.230 nan 0.000 0.433 123 R N 4.182 124.720 120.500 0.064 0.000 2.561 123 R HA 0.684 5.025 4.340 0.001 0.000 0.297 123 R C -1.860 174.503 176.300 0.105 0.000 0.969 123 R CA -0.572 55.538 56.100 0.017 0.000 0.879 123 R CB 1.275 31.572 30.300 -0.005 0.000 1.178 123 R HN 0.671 nan 8.270 nan 0.000 0.445 124 F N 0.660 120.583 119.950 -0.043 0.000 2.619 124 F HA 0.499 5.027 4.527 0.001 0.000 0.308 124 F C -1.428 174.330 175.800 -0.071 0.000 1.097 124 F CA -1.204 56.758 58.000 -0.065 0.000 0.953 124 F CB 1.412 40.311 39.000 -0.169 0.000 1.287 124 F HN 0.303 nan 8.300 nan 0.000 0.446 125 K N 2.363 122.799 120.400 0.060 0.000 2.258 125 K HA 0.699 5.019 4.320 0.001 0.000 0.284 125 K C -0.381 176.169 176.600 -0.084 0.000 1.051 125 K CA -0.594 55.552 56.287 -0.234 0.000 0.923 125 K CB 1.309 33.642 32.500 -0.280 0.000 1.046 125 K HN 0.948 nan 8.250 nan 0.000 0.474 126 A N 3.890 126.590 122.820 -0.199 0.000 2.915 126 A HA 0.061 4.382 4.320 0.001 0.000 0.292 126 A C 1.064 178.612 177.584 -0.061 0.000 1.632 126 A CA -0.255 51.746 52.037 -0.059 0.000 1.337 126 A CB -0.668 18.284 19.000 -0.079 0.000 1.111 126 A HN 0.926 nan 8.150 nan 0.000 0.569 127 T N -1.108 113.420 114.554 -0.043 0.000 3.055 127 T HA 0.079 4.430 4.350 0.001 0.000 0.265 127 T C 0.636 175.350 174.700 0.024 0.000 1.111 127 T CA 0.877 62.962 62.100 -0.027 0.000 1.118 127 T CB -0.188 68.666 68.868 -0.023 0.000 0.909 127 T HN 0.527 nan 8.240 nan 0.000 0.501 128 K N 2.400 122.837 120.400 0.061 0.000 2.345 128 K HA 0.478 4.799 4.320 0.001 0.000 0.255 128 K C -3.010 173.733 176.600 0.238 0.000 0.934 128 K CA -2.501 53.874 56.287 0.148 0.000 0.801 128 K CB 2.265 34.890 32.500 0.208 0.000 1.137 128 K HN 0.071 nan 8.250 nan 0.000 0.424 129 P HA 0.319 nan 4.420 nan 0.000 0.284 129 P C -0.212 177.090 177.300 0.003 0.000 1.253 129 P CA -0.027 63.177 63.100 0.173 0.000 0.800 129 P CB 1.508 33.309 31.700 0.168 0.000 0.961 130 G N 0.641 109.333 108.800 -0.181 0.000 2.369 130 G HA2 0.267 4.227 3.960 0.001 0.000 0.307 130 G HA3 0.267 4.227 3.960 0.001 0.000 0.307 130 G C -1.127 173.299 174.900 -0.791 0.000 1.327 130 G CA -0.356 44.118 45.100 -1.043 0.000 0.963 130 G HN 0.505 nan 8.290 nan 0.000 0.590 131 V N -1.935 117.418 119.914 -0.936 0.000 2.472 131 V HA 0.926 5.047 4.120 0.001 0.000 0.290 131 V C -0.383 175.364 176.094 -0.578 0.000 1.037 131 V CA -0.943 61.078 62.300 -0.464 0.000 0.908 131 V CB 0.854 32.510 31.823 -0.279 0.000 0.985 131 V HN 0.815 nan 8.190 nan 0.000 0.454 132 F N 1.743 121.660 119.950 -0.055 0.000 2.603 132 F HA 0.742 5.270 4.527 0.001 0.000 0.317 132 F C 0.091 175.872 175.800 -0.032 0.000 1.066 132 F CA -1.061 56.945 58.000 0.010 0.000 0.941 132 F CB 2.172 41.222 39.000 0.083 0.000 1.291 132 F HN 0.390 nan 8.300 nan 0.000 0.472 133 V N 1.707 121.690 119.914 0.114 0.000 2.644 133 V HA 0.355 4.476 4.120 0.001 0.000 0.295 133 V C -1.094 174.857 176.094 -0.238 0.000 1.053 133 V CA -0.572 61.640 62.300 -0.146 0.000 0.987 133 V CB 1.339 33.029 31.823 -0.221 0.000 1.006 133 V HN 0.639 nan 8.190 nan 0.000 0.472 134 Y N 2.579 122.716 120.300 -0.272 0.000 2.457 134 Y HA 0.868 5.418 4.550 0.001 0.000 0.343 134 Y C -0.702 175.027 175.900 -0.284 0.000 0.994 134 Y CA -1.439 56.354 58.100 -0.511 0.000 1.031 134 Y CB 1.169 39.097 38.460 -0.886 0.000 1.246 134 Y HN 0.871 nan 8.280 nan 0.000 0.449 135 H N 0.557 119.606 119.070 -0.034 0.000 3.014 135 H HA 0.564 5.121 4.556 0.001 0.000 0.337 135 H C -1.437 174.036 175.328 0.242 0.000 1.320 135 H CA -1.537 54.600 56.048 0.148 0.000 1.128 135 H CB 0.925 30.708 29.762 0.035 0.000 1.862 135 H HN 1.081 nan 8.280 nan 0.000 0.536 136 C N 1.578 121.182 119.300 0.506 0.000 2.601 136 C HA 0.785 5.245 4.460 0.001 0.000 0.409 136 C C 0.593 175.789 174.990 0.344 0.000 1.293 136 C CA 0.656 59.895 59.018 0.369 0.000 2.101 136 C CB -1.056 26.855 27.740 0.285 0.000 2.639 136 C HN 0.952 nan 8.230 nan 0.000 0.592 137 A N 6.767 129.697 122.820 0.183 0.000 3.307 137 A HA 0.537 4.858 4.320 0.001 0.000 0.289 137 A C -2.975 174.614 177.584 0.008 0.000 1.138 137 A CA -0.688 51.432 52.037 0.138 0.000 0.860 137 A CB 0.276 19.392 19.000 0.194 0.000 1.318 137 A HN 0.709 nan 8.150 nan 0.000 0.551 138 P HA 0.327 nan 4.420 nan 0.000 0.281 138 P C -0.073 177.172 177.300 -0.092 0.000 1.252 138 P CA -0.108 62.889 63.100 -0.171 0.000 0.778 138 P CB 0.914 32.361 31.700 -0.421 0.000 0.895 139 E N 2.862 123.034 120.200 -0.047 0.000 2.585 139 E HA 0.176 4.527 4.350 0.001 0.000 0.252 139 E C 1.366 177.957 176.600 -0.016 0.000 0.981 139 E CA 1.814 58.205 56.400 -0.016 0.000 0.943 139 E CB -0.851 28.842 29.700 -0.011 0.000 0.923 139 E HN 0.716 nan 8.360 nan 0.000 0.486 140 G N 3.891 112.700 108.800 0.014 0.000 2.258 140 G HA2 -0.272 3.688 3.960 0.001 0.000 0.233 140 G HA3 -0.272 3.688 3.960 0.001 0.000 0.233 140 G C 0.536 175.487 174.900 0.085 0.000 1.006 140 G CA 0.370 45.490 45.100 0.034 0.000 0.620 140 G HN 0.678 nan 8.290 nan 0.000 0.511 141 M N 0.145 119.795 119.600 0.083 0.000 3.320 141 M HA 0.596 5.077 4.480 0.001 0.000 0.414 141 M C 1.086 177.529 176.300 0.238 0.000 1.553 141 M CA -0.478 54.967 55.300 0.241 0.000 0.742 141 M CB 0.666 33.475 32.600 0.348 0.000 1.434 141 M HN -0.063 nan 8.290 nan 0.000 0.505 142 V N 1.710 121.713 119.914 0.148 0.000 2.223 142 V HA -0.112 4.009 4.120 0.001 0.000 0.244 142 V C -0.129 176.082 176.094 0.196 0.000 1.045 142 V CA 2.151 64.537 62.300 0.144 0.000 1.000 142 V CB -1.901 29.991 31.823 0.115 0.000 0.635 142 V HN 0.407 nan 8.190 nan 0.000 0.445 143 P HA -0.244 nan 4.420 nan 0.000 0.216 143 P C 1.499 178.960 177.300 0.269 0.000 1.153 143 P CA 2.163 65.351 63.100 0.147 0.000 0.858 143 P CB -0.245 31.501 31.700 0.077 0.000 0.789 144 W N 1.131 122.525 121.300 0.156 0.000 2.358 144 W HA -0.156 4.505 4.660 0.001 0.000 0.303 144 W C 2.524 179.168 176.519 0.208 0.000 1.208 144 W CA 1.481 58.944 57.345 0.198 0.000 1.274 144 W CB -1.397 28.254 29.460 0.318 0.000 1.138 144 W HN 0.120 nan 8.180 nan 0.000 0.515 145 H N -1.443 117.677 119.070 0.082 0.000 2.389 145 H HA -0.119 4.438 4.556 0.001 0.000 0.299 145 H C 2.184 177.492 175.328 -0.033 0.000 1.081 145 H CA 1.879 57.871 56.048 -0.093 0.000 1.345 145 H CB -0.315 29.444 29.762 -0.004 0.000 1.393 145 H HN -0.017 nan 8.280 nan 0.000 0.520 146 V N 0.938 120.945 119.914 0.154 0.000 2.307 146 V HA -0.218 3.903 4.120 0.001 0.000 0.245 146 V C 2.763 178.887 176.094 0.049 0.000 1.045 146 V CA 2.200 64.538 62.300 0.064 0.000 1.024 146 V CB -0.702 31.104 31.823 -0.028 0.000 0.651 146 V HN 0.624 nan 8.190 nan 0.000 0.449 147 T N -3.090 111.532 114.554 0.113 0.000 3.051 147 T HA -0.080 4.270 4.350 0.001 0.000 0.269 147 T C 1.581 176.424 174.700 0.239 0.000 1.127 147 T CA 1.326 63.533 62.100 0.179 0.000 1.107 147 T CB -0.219 68.843 68.868 0.323 0.000 0.898 147 T HN 0.342 nan 8.240 nan 0.000 0.517 148 S N 0.434 116.211 115.700 0.127 0.000 2.631 148 S HA 0.454 4.925 4.470 0.001 0.000 0.217 148 S C 1.661 176.337 174.600 0.126 0.000 0.958 148 S CA 0.221 58.480 58.200 0.099 0.000 0.920 148 S CB -0.218 62.837 63.200 -0.242 0.000 0.776 148 S HN 0.971 nan 8.310 nan 0.000 0.517 149 G N 1.405 110.263 108.800 0.097 0.000 2.157 149 G HA2 -0.242 3.718 3.960 0.001 0.000 0.239 149 G HA3 -0.242 3.718 3.960 0.001 0.000 0.239 149 G C 0.237 175.132 174.900 -0.009 0.000 0.982 149 G CA -0.049 45.082 45.100 0.052 0.000 0.650 149 G HN 0.477 nan 8.290 nan 0.000 0.527 150 M N 1.684 121.253 119.600 -0.052 0.000 3.706 150 M HA 0.319 4.800 4.480 0.001 0.000 0.204 150 M C 0.431 176.837 176.300 0.178 0.000 1.455 150 M CA 0.253 55.487 55.300 -0.109 0.000 1.659 150 M CB -0.689 31.754 32.600 -0.261 0.000 1.076 150 M HN 0.588 nan 8.290 nan 0.000 0.577 151 N N -0.632 118.191 118.700 0.205 0.000 2.610 151 N HA 0.902 5.643 4.740 0.001 0.000 0.264 151 N C -0.752 174.682 175.510 -0.127 0.000 1.348 151 N CA -0.858 52.264 53.050 0.120 0.000 0.819 151 N CB 1.634 40.136 38.487 0.026 0.000 1.521 151 N HN 0.139 nan 8.380 nan 0.000 0.497 152 G N -1.212 107.150 108.800 -0.731 0.000 2.634 152 G HA2 0.838 4.798 3.960 0.001 0.000 0.309 152 G HA3 0.838 4.798 3.960 0.001 0.000 0.309 152 G C -1.933 172.331 174.900 -1.059 0.000 1.299 152 G CA -0.354 44.182 45.100 -0.939 0.000 0.798 152 G HN 0.947 nan 8.290 nan 0.000 0.490 153 A N -0.888 121.521 122.820 -0.686 0.000 2.556 153 A HA 0.827 5.148 4.320 0.001 0.000 0.294 153 A C -1.504 176.063 177.584 -0.029 0.000 1.091 153 A CA -0.555 51.292 52.037 -0.317 0.000 0.704 153 A CB 1.718 20.503 19.000 -0.359 0.000 1.300 153 A HN 1.592 nan 8.150 nan 0.000 0.406 154 I N 1.353 121.999 120.570 0.127 0.000 2.533 154 I HA 0.655 4.826 4.170 0.001 0.000 0.290 154 I C -0.878 175.313 176.117 0.124 0.000 1.056 154 I CA -0.938 60.455 61.300 0.155 0.000 1.057 154 I CB 1.567 39.752 38.000 0.309 0.000 1.240 154 I HN 0.857 nan 8.210 nan 0.000 0.423 155 M N 8.245 127.858 119.600 0.021 0.000 2.205 155 M HA 0.494 4.975 4.480 0.001 0.000 0.344 155 M C -1.764 174.567 176.300 0.051 0.000 1.085 155 M CA -0.521 54.789 55.300 0.017 0.000 1.001 155 M CB 1.416 33.971 32.600 -0.076 0.000 1.626 155 M HN 0.430 nan 8.290 nan 0.000 0.442 156 V N 7.181 127.173 119.914 0.131 0.000 2.257 156 V HA 0.317 4.438 4.120 0.001 0.000 0.269 156 V C -0.071 176.086 176.094 0.106 0.000 1.040 156 V CA -0.608 61.760 62.300 0.113 0.000 0.813 156 V CB 0.629 32.581 31.823 0.214 0.000 1.065 156 V HN 0.843 nan 8.190 nan 0.000 0.457 157 L N 6.625 127.813 121.223 -0.058 0.000 2.426 157 L HA 0.306 4.647 4.340 0.001 0.000 0.271 157 L C -2.089 174.791 176.870 0.018 0.000 1.169 157 L CA -1.435 53.355 54.840 -0.083 0.000 0.836 157 L CB 1.007 42.866 42.059 -0.332 0.000 1.112 157 L HN 0.348 nan 8.230 nan 0.000 0.465 158 P HA 0.099 nan 4.420 nan 0.000 0.271 158 P C 0.018 177.410 177.300 0.153 0.000 1.218 158 P CA -0.224 62.926 63.100 0.082 0.000 0.780 158 P CB 0.515 32.231 31.700 0.027 0.000 0.901 159 R N 1.758 122.348 120.500 0.151 0.000 2.249 159 R HA -0.129 4.212 4.340 0.001 0.000 0.230 159 R C 0.538 176.877 176.300 0.064 0.000 1.121 159 R CA 1.455 57.636 56.100 0.135 0.000 0.997 159 R CB -0.419 29.907 30.300 0.044 0.000 0.867 159 R HN 0.632 nan 8.270 nan 0.000 0.465 160 D N -0.914 119.513 120.400 0.046 0.000 2.559 160 D HA 0.168 4.809 4.640 0.001 0.000 0.234 160 D C 0.697 176.993 176.300 -0.008 0.000 1.226 160 D CA 0.241 54.246 54.000 0.008 0.000 0.830 160 D CB 0.081 40.878 40.800 -0.005 0.000 1.028 160 D HN 0.166 nan 8.370 nan 0.000 0.492 161 G N 0.476 109.282 108.800 0.011 0.000 2.750 161 G HA2 -0.222 3.738 3.960 0.001 0.000 0.228 161 G HA3 -0.222 3.738 3.960 0.001 0.000 0.228 161 G C -0.431 174.387 174.900 -0.138 0.000 1.367 161 G CA -0.329 44.740 45.100 -0.051 0.000 0.871 161 G HN 0.338 nan 8.290 nan 0.000 0.560 162 L N 0.168 121.270 121.223 -0.202 0.000 2.453 162 L HA 0.598 4.938 4.340 0.001 0.000 0.261 162 L C 0.579 177.358 176.870 -0.151 0.000 1.179 162 L CA -0.478 54.191 54.840 -0.286 0.000 0.813 162 L CB 0.776 42.627 42.059 -0.348 0.000 1.110 162 L HN 0.458 nan 8.230 nan 0.000 0.466 163 K N 0.666 121.021 120.400 -0.075 0.000 2.477 163 K HA 0.341 4.662 4.320 0.001 0.000 0.255 163 K C -1.023 175.543 176.600 -0.057 0.000 0.952 163 K CA -0.796 55.452 56.287 -0.065 0.000 0.826 163 K CB 2.096 34.587 32.500 -0.015 0.000 1.331 163 K HN 0.594 nan 8.250 nan 0.000 0.437 164 D N 0.056 120.338 120.400 -0.196 0.000 2.453 164 D HA -0.019 4.621 4.640 0.001 0.000 0.282 164 D C 1.056 177.316 176.300 -0.068 0.000 1.222 164 D CA -0.084 53.754 54.000 -0.271 0.000 1.079 164 D CB 0.288 40.834 40.800 -0.423 0.000 1.128 164 D HN 0.490 nan 8.370 nan 0.000 0.568 165 E N 0.174 120.367 120.200 -0.012 0.000 2.153 165 E HA -0.249 4.101 4.350 0.001 0.000 0.194 165 E C 0.958 177.558 176.600 -0.000 0.000 0.988 165 E CA 1.183 57.584 56.400 0.002 0.000 0.811 165 E CB -0.412 29.291 29.700 0.005 0.000 0.746 165 E HN 0.501 nan 8.360 nan 0.000 0.466 166 K N -0.036 120.359 120.400 -0.008 0.000 2.410 166 K HA 0.207 4.528 4.320 0.001 0.000 0.200 166 K C 0.712 177.302 176.600 -0.017 0.000 1.023 166 K CA 0.383 56.663 56.287 -0.011 0.000 1.149 166 K CB 0.514 33.007 32.500 -0.011 0.000 0.859 166 K HN 0.334 nan 8.250 nan 0.000 0.514 167 G N 1.022 109.811 108.800 -0.019 0.000 2.162 167 G HA2 -0.245 3.716 3.960 0.001 0.000 0.260 167 G HA3 -0.245 3.716 3.960 0.001 0.000 0.260 167 G C -0.112 174.764 174.900 -0.039 0.000 0.976 167 G CA -0.046 45.043 45.100 -0.018 0.000 0.655 167 G HN 0.207 nan 8.290 nan 0.000 0.533 168 Q N 0.291 120.054 119.800 -0.062 0.000 2.259 168 Q HA 0.417 4.758 4.340 0.001 0.000 0.246 168 Q C -2.277 173.654 176.000 -0.115 0.000 0.920 168 Q CA -1.961 53.795 55.803 -0.077 0.000 0.895 168 Q CB 1.041 29.733 28.738 -0.076 0.000 1.220 168 Q HN 0.190 nan 8.270 nan 0.000 0.439 169 P HA 0.064 nan 4.420 nan 0.000 0.266 169 P C -0.686 176.507 177.300 -0.179 0.000 1.195 169 P CA 0.354 63.383 63.100 -0.119 0.000 0.768 169 P CB 0.456 32.105 31.700 -0.085 0.000 0.838 170 L N 2.761 123.859 121.223 -0.208 0.000 2.376 170 L HA 0.430 4.770 4.340 0.001 0.000 0.275 170 L C -0.242 176.588 176.870 -0.066 0.000 0.987 170 L CA -0.217 54.444 54.840 -0.299 0.000 0.828 170 L CB 2.029 43.723 42.059 -0.609 0.000 1.249 170 L HN 0.266 nan 8.230 nan 0.000 0.409 171 T N 1.705 116.306 114.554 0.079 0.000 2.812 171 T HA 0.489 4.839 4.350 0.001 0.000 0.282 171 T C -0.800 174.045 174.700 0.241 0.000 0.990 171 T CA -0.465 61.664 62.100 0.049 0.000 0.960 171 T CB 0.929 69.764 68.868 -0.054 0.000 0.948 171 T HN 0.316 nan 8.240 nan 0.000 0.438 172 Y N 0.448 120.870 120.300 0.205 0.000 2.376 172 Y HA 0.614 5.165 4.550 0.001 0.000 0.325 172 Y C 0.512 176.409 175.900 -0.006 0.000 1.199 172 Y CA -1.220 56.900 58.100 0.033 0.000 1.206 172 Y CB 0.713 39.157 38.460 -0.026 0.000 1.229 172 Y HN 0.433 nan 8.280 nan 0.000 0.480 173 D N 0.774 121.251 120.400 0.129 0.000 2.338 173 D HA 0.102 4.743 4.640 0.001 0.000 0.208 173 D C -0.191 176.166 176.300 0.095 0.000 0.997 173 D CA 0.782 54.822 54.000 0.065 0.000 0.880 173 D CB 0.516 41.341 40.800 0.041 0.000 0.980 173 D HN 0.546 nan 8.370 nan 0.000 0.509 174 K N 0.278 120.749 120.400 0.118 0.000 2.477 174 K HA 0.601 4.922 4.320 0.001 0.000 0.255 174 K C -1.187 175.363 176.600 -0.084 0.000 0.952 174 K CA -0.653 55.623 56.287 -0.017 0.000 0.826 174 K CB 3.313 35.755 32.500 -0.098 0.000 1.331 174 K HN -0.130 nan 8.250 nan 0.000 0.437 175 I N 2.023 122.437 120.570 -0.260 0.000 2.569 175 I HA 0.417 4.587 4.170 0.001 0.000 0.290 175 I C -1.825 174.084 176.117 -0.348 0.000 1.088 175 I CA -0.641 60.486 61.300 -0.287 0.000 1.047 175 I CB 1.084 38.932 38.000 -0.253 0.000 1.237 175 I HN 0.582 nan 8.210 nan 0.000 0.421 176 Y N 6.194 126.479 120.300 -0.026 0.000 2.562 176 Y HA 0.495 5.046 4.550 0.001 0.000 0.343 176 Y C -1.126 174.769 175.900 -0.008 0.000 1.025 176 Y CA -0.584 57.471 58.100 -0.075 0.000 1.082 176 Y CB 1.741 40.102 38.460 -0.164 0.000 1.264 176 Y HN 0.441 nan 8.280 nan 0.000 0.478 177 Y N 1.446 121.743 120.300 -0.005 0.000 2.326 177 Y HA 0.693 5.243 4.550 0.001 0.000 0.329 177 Y C -1.706 174.095 175.900 -0.165 0.000 0.973 177 Y CA -1.868 56.190 58.100 -0.070 0.000 1.162 177 Y CB 0.941 39.375 38.460 -0.043 0.000 1.147 177 Y HN 0.348 nan 8.280 nan 0.000 0.456 178 V N 6.044 125.669 119.914 -0.482 0.000 2.357 178 V HA 0.671 4.791 4.120 0.001 0.000 0.284 178 V C 0.294 175.839 176.094 -0.915 0.000 1.018 178 V CA -0.454 61.392 62.300 -0.756 0.000 0.841 178 V CB 1.416 32.773 31.823 -0.776 0.000 0.991 178 V HN 0.989 nan 8.190 nan 0.000 0.437 179 G N 3.335 111.613 108.800 -0.871 0.000 2.370 179 G HA2 0.580 4.540 3.960 0.001 0.000 0.317 179 G HA3 0.580 4.540 3.960 0.001 0.000 0.317 179 G C -0.690 174.016 174.900 -0.323 0.000 1.162 179 G CA -0.351 44.414 45.100 -0.558 0.000 0.922 179 G HN 0.700 nan 8.290 nan 0.000 0.454 180 E N 1.287 121.382 120.200 -0.174 0.000 2.216 180 E HA 0.462 4.813 4.350 0.001 0.000 0.279 180 E C -0.703 175.872 176.600 -0.042 0.000 0.997 180 E CA -0.635 55.808 56.400 0.073 0.000 0.817 180 E CB 1.293 31.187 29.700 0.324 0.000 1.096 180 E HN 0.359 nan 8.360 nan 0.000 0.393 181 Q N 3.352 123.070 119.800 -0.137 0.000 2.337 181 Q HA 0.208 4.549 4.340 0.001 0.000 0.270 181 Q C -1.864 173.836 176.000 -0.501 0.000 1.043 181 Q CA -0.816 54.764 55.803 -0.372 0.000 0.794 181 Q CB 1.400 29.784 28.738 -0.589 0.000 1.281 181 Q HN 0.552 nan 8.270 nan 0.000 0.446 182 D N 3.301 123.449 120.400 -0.420 0.000 2.274 182 D HA 0.310 4.950 4.640 0.001 0.000 0.239 182 D C -0.867 175.155 176.300 -0.465 0.000 1.104 182 D CA -0.223 53.554 54.000 -0.372 0.000 0.840 182 D CB 0.542 41.240 40.800 -0.170 0.000 1.100 182 D HN 0.228 nan 8.370 nan 0.000 0.477 183 F N 1.162 120.962 119.950 -0.251 0.000 2.480 183 F HA 0.328 4.855 4.527 0.001 0.000 0.329 183 F C -0.363 175.218 175.800 -0.364 0.000 1.091 183 F CA -1.065 56.831 58.000 -0.174 0.000 0.972 183 F CB 1.463 40.378 39.000 -0.141 0.000 1.150 183 F HN 0.215 nan 8.300 nan 0.000 0.467 184 Y N 1.951 122.436 120.300 0.308 0.000 2.837 184 Y HA 0.444 4.995 4.550 0.001 0.000 0.356 184 Y C -0.419 175.597 175.900 0.195 0.000 1.035 184 Y CA -0.950 57.279 58.100 0.216 0.000 1.165 184 Y CB 0.703 39.258 38.460 0.157 0.000 1.147 184 Y HN 0.150 nan 8.280 nan 0.000 0.628 185 V N 4.363 124.433 119.914 0.261 0.000 2.455 185 V HA 0.212 4.332 4.120 0.001 0.000 0.273 185 V C -2.011 174.286 176.094 0.338 0.000 1.045 185 V CA -1.934 60.492 62.300 0.210 0.000 0.976 185 V CB 0.812 32.614 31.823 -0.036 0.000 0.993 185 V HN 0.393 nan 8.190 nan 0.000 0.475 186 P HA 0.257 nan 4.420 nan 0.000 0.269 186 P C -0.501 176.968 177.300 0.282 0.000 1.209 186 P CA -0.081 63.186 63.100 0.278 0.000 0.776 186 P CB 0.623 32.501 31.700 0.296 0.000 0.876 187 K N 1.324 121.828 120.400 0.173 0.000 2.400 187 K HA 0.382 4.703 4.320 0.001 0.000 0.246 187 K C -0.447 176.174 176.600 0.035 0.000 0.995 187 K CA -0.839 55.492 56.287 0.074 0.000 0.840 187 K CB 1.358 33.847 32.500 -0.018 0.000 1.293 187 K HN 0.457 nan 8.250 nan 0.000 0.445 188 D N -0.725 119.669 120.400 -0.009 0.000 2.511 188 D HA 0.032 4.673 4.640 0.001 0.000 0.276 188 D C 0.896 177.182 176.300 -0.024 0.000 1.220 188 D CA -0.468 53.524 54.000 -0.012 0.000 1.077 188 D CB 0.291 41.077 40.800 -0.024 0.000 1.126 188 D HN 0.235 nan 8.370 nan 0.000 0.583 189 E N -1.382 118.806 120.200 -0.021 0.000 2.130 189 E HA -0.167 4.184 4.350 0.001 0.000 0.196 189 E C 2.035 178.614 176.600 -0.034 0.000 0.998 189 E CA 1.596 57.982 56.400 -0.023 0.000 0.806 189 E CB -0.861 28.829 29.700 -0.018 0.000 0.738 189 E HN 0.555 nan 8.360 nan 0.000 0.459 190 A N -1.297 121.497 122.820 -0.044 0.000 2.016 190 A HA 0.371 4.691 4.320 0.001 0.000 0.217 190 A C 2.083 179.619 177.584 -0.079 0.000 1.162 190 A CA 1.350 53.355 52.037 -0.054 0.000 0.662 190 A CB -0.106 18.863 19.000 -0.052 0.000 0.812 190 A HN 0.891 nan 8.150 nan 0.000 0.450 191 G N -1.027 107.712 108.800 -0.101 0.000 2.148 191 G HA2 -0.149 3.811 3.960 0.001 0.000 0.157 191 G HA3 -0.149 3.811 3.960 0.001 0.000 0.157 191 G C -0.468 174.268 174.900 -0.274 0.000 1.012 191 G CA -0.143 44.859 45.100 -0.164 0.000 0.677 191 G HN 0.392 nan 8.290 nan 0.000 0.506 192 N N 0.613 119.194 118.700 -0.197 0.000 2.434 192 N HA 0.414 5.154 4.740 0.001 0.000 0.272 192 N C -0.210 175.207 175.510 -0.156 0.000 1.040 192 N CA -0.233 52.695 53.050 -0.204 0.000 0.956 192 N CB 0.687 39.118 38.487 -0.094 0.000 1.108 192 N HN 0.155 nan 8.380 nan 0.000 0.481 193 Y N 1.281 121.590 120.300 0.016 0.000 2.610 193 Y HA -0.026 4.524 4.550 0.001 0.000 0.332 193 Y C 1.173 177.066 175.900 -0.013 0.000 1.201 193 Y CA 0.380 58.498 58.100 0.029 0.000 1.465 193 Y CB 0.291 38.781 38.460 0.049 0.000 1.283 193 Y HN 0.257 nan 8.280 nan 0.000 0.563 194 K N 2.670 123.163 120.400 0.155 0.000 2.107 194 K HA 0.391 4.712 4.320 0.001 0.000 0.251 194 K C -0.675 175.841 176.600 -0.139 0.000 1.012 194 K CA -0.532 55.711 56.287 -0.073 0.000 0.920 194 K CB 0.632 33.033 32.500 -0.164 0.000 1.033 194 K HN 0.497 nan 8.250 nan 0.000 0.478 195 K N 1.380 121.559 120.400 -0.369 0.000 2.422 195 K HA 0.406 4.727 4.320 0.001 0.000 0.251 195 K C -1.388 174.945 176.600 -0.445 0.000 0.933 195 K CA -0.762 55.388 56.287 -0.230 0.000 0.798 195 K CB 1.578 34.017 32.500 -0.102 0.000 1.238 195 K HN 0.347 nan 8.250 nan 0.000 0.428 196 Y N -0.117 120.279 120.300 0.159 0.000 2.576 196 Y HA 0.268 4.819 4.550 0.001 0.000 0.346 196 Y C 1.455 177.520 175.900 0.275 0.000 1.018 196 Y CA -0.679 57.531 58.100 0.183 0.000 1.050 196 Y CB 1.406 39.973 38.460 0.178 0.000 1.280 196 Y HN 0.803 nan 8.280 nan 0.000 0.474 197 E N 0.053 120.431 120.200 0.297 0.000 2.112 197 E HA 0.119 4.469 4.350 0.001 0.000 0.190 197 E C 0.685 177.354 176.600 0.115 0.000 0.979 197 E CA 1.619 58.143 56.400 0.208 0.000 0.814 197 E CB -0.240 29.529 29.700 0.115 0.000 0.762 197 E HN 0.606 nan 8.360 nan 0.000 0.460 198 T N -4.982 109.511 114.554 -0.101 0.000 2.887 198 T HA 0.506 4.857 4.350 0.001 0.000 0.292 198 T C -2.399 171.953 174.700 -0.580 0.000 1.087 198 T CA -1.072 60.797 62.100 -0.384 0.000 1.009 198 T CB 2.038 70.836 68.868 -0.116 0.000 1.203 198 T HN -0.136 nan 8.240 nan 0.000 0.518 199 P HA 0.045 nan 4.420 nan 0.000 0.216 199 P C 1.836 179.265 177.300 0.214 0.000 1.153 199 P CA 1.389 64.422 63.100 -0.111 0.000 0.848 199 P CB -0.389 31.264 31.700 -0.079 0.000 0.787 200 G N 0.005 108.889 108.800 0.140 0.000 2.442 200 G HA2 -0.305 3.655 3.960 0.001 0.000 0.219 200 G HA3 -0.305 3.655 3.960 0.001 0.000 0.219 200 G C 1.602 176.521 174.900 0.031 0.000 1.141 200 G CA 0.755 45.935 45.100 0.133 0.000 0.763 200 G HN 0.300 nan 8.290 nan 0.000 0.554 201 E N 0.449 120.651 120.200 0.003 0.000 2.085 201 E HA -0.106 4.244 4.350 0.001 0.000 0.194 201 E C 2.687 179.188 176.600 -0.166 0.000 0.994 201 E CA 1.030 57.441 56.400 0.017 0.000 0.801 201 E CB -0.229 29.555 29.700 0.140 0.000 0.743 201 E HN 0.377 nan 8.360 nan 0.000 0.453 202 A N -0.016 122.552 122.820 -0.420 0.000 2.066 202 A HA -0.143 4.177 4.320 0.001 0.000 0.218 202 A C 1.802 179.072 177.584 -0.522 0.000 1.157 202 A CA 0.867 52.346 52.037 -0.930 0.000 0.670 202 A CB -0.679 17.857 19.000 -0.773 0.000 0.804 202 A HN 0.522 nan 8.150 nan 0.000 0.453 203 Y N 1.565 121.522 120.300 -0.571 0.000 1.977 203 Y HA -0.343 4.208 4.550 0.001 0.000 0.264 203 Y C 2.353 177.905 175.900 -0.580 0.000 1.167 203 Y CA 2.496 60.058 58.100 -0.897 0.000 1.102 203 Y CB -0.330 37.606 38.460 -0.872 0.000 0.948 203 Y HN 0.427 nan 8.280 nan 0.000 0.489 204 E N -0.024 119.884 120.200 -0.488 0.000 2.086 204 E HA -0.251 4.100 4.350 0.001 0.000 0.200 204 E C 1.889 178.269 176.600 -0.367 0.000 1.012 204 E CA 1.762 57.909 56.400 -0.422 0.000 0.812 204 E CB -0.595 29.003 29.700 -0.169 0.000 0.743 204 E HN 0.637 nan 8.360 nan 0.000 0.453 205 D N 0.495 120.735 120.400 -0.267 0.000 2.149 205 D HA -0.043 4.598 4.640 0.001 0.000 0.201 205 D C 1.910 178.106 176.300 -0.174 0.000 0.972 205 D CA 1.234 55.148 54.000 -0.143 0.000 0.835 205 D CB -0.202 40.607 40.800 0.015 0.000 0.966 205 D HN 0.159 nan 8.370 nan 0.000 0.476 206 A N 0.828 123.468 122.820 -0.300 0.000 1.908 206 A HA -0.153 4.168 4.320 0.001 0.000 0.218 206 A C 2.543 179.965 177.584 -0.270 0.000 1.181 206 A CA 1.225 53.123 52.037 -0.232 0.000 0.627 206 A CB -0.762 18.039 19.000 -0.332 0.000 0.818 206 A HN 0.143 nan 8.150 nan 0.000 0.445 207 V N 0.173 119.800 119.914 -0.478 0.000 2.358 207 V HA -0.218 3.902 4.120 0.001 0.000 0.246 207 V C 3.194 179.149 176.094 -0.233 0.000 1.047 207 V CA 2.628 64.689 62.300 -0.397 0.000 1.035 207 V CB -1.110 30.385 31.823 -0.546 0.000 0.658 207 V HN 0.747 nan 8.190 nan 0.000 0.452 208 K N 0.131 120.413 120.400 -0.197 0.000 2.097 208 K HA -0.077 4.244 4.320 0.001 0.000 0.206 208 K C 2.202 178.771 176.600 -0.052 0.000 1.049 208 K CA 1.861 58.084 56.287 -0.106 0.000 0.933 208 K CB -1.144 31.309 32.500 -0.078 0.000 0.717 208 K HN 0.606 nan 8.250 nan 0.000 0.442 209 A N 0.557 123.363 122.820 -0.022 0.000 1.897 209 A HA 0.020 4.341 4.320 0.001 0.000 0.215 209 A C 2.532 180.143 177.584 0.045 0.000 1.181 209 A CA 1.710 53.792 52.037 0.074 0.000 0.620 209 A CB -0.306 18.791 19.000 0.162 0.000 0.821 209 A HN 0.536 nan 8.150 nan 0.000 0.443 210 M N -0.781 118.746 119.600 -0.122 0.000 2.086 210 M HA -0.170 4.311 4.480 0.001 0.000 0.261 210 M C 2.187 178.326 176.300 -0.269 0.000 1.067 210 M CA 1.535 56.585 55.300 -0.418 0.000 1.116 210 M CB -0.388 31.990 32.600 -0.370 0.000 1.348 210 M HN 0.343 nan 8.290 nan 0.000 0.407 211 R N -0.091 120.321 120.500 -0.146 0.000 2.303 211 R HA -0.108 4.233 4.340 0.001 0.000 0.225 211 R C 2.031 178.307 176.300 -0.039 0.000 1.114 211 R CA 1.656 57.703 56.100 -0.089 0.000 1.007 211 R CB -0.771 29.484 30.300 -0.074 0.000 0.861 211 R HN 0.545 nan 8.270 nan 0.000 0.471 212 T N -2.022 112.530 114.554 -0.003 0.000 3.088 212 T HA 0.028 4.378 4.350 0.001 0.000 0.259 212 T C 1.023 175.765 174.700 0.071 0.000 1.122 212 T CA 0.023 62.149 62.100 0.043 0.000 1.095 212 T CB 0.091 69.008 68.868 0.082 0.000 0.930 212 T HN 0.086 nan 8.240 nan 0.000 0.508 213 L N 0.740 122.004 121.223 0.069 0.000 4.625 213 L HA -0.134 4.207 4.340 0.001 0.000 0.428 213 L C 0.063 177.078 176.870 0.242 0.000 1.129 213 L CA 1.119 56.031 54.840 0.119 0.000 0.978 213 L CB -2.771 39.323 42.059 0.059 0.000 2.043 213 L HN 0.493 nan 8.230 nan 0.000 0.847 214 T N 0.428 115.154 114.554 0.287 0.000 2.809 214 T HA 0.553 4.904 4.350 0.001 0.000 0.296 214 T C -2.256 172.545 174.700 0.169 0.000 1.015 214 T CA -1.174 61.044 62.100 0.197 0.000 0.954 214 T CB 1.877 70.810 68.868 0.109 0.000 0.950 214 T HN -0.134 nan 8.240 nan 0.000 0.450 215 P HA 0.165 nan 4.420 nan 0.000 0.271 215 P C 1.112 178.308 177.300 -0.173 0.000 1.218 215 P CA -0.342 62.465 63.100 -0.487 0.000 0.780 215 P CB 0.616 32.042 31.700 -0.456 0.000 0.901 216 T N -1.623 112.873 114.554 -0.096 0.000 3.031 216 T HA 0.065 4.416 4.350 0.001 0.000 0.254 216 T C 0.258 174.849 174.700 -0.182 0.000 1.060 216 T CA 0.806 62.920 62.100 0.024 0.000 1.135 216 T CB -0.424 68.607 68.868 0.273 0.000 0.896 216 T HN 0.406 nan 8.240 nan 0.000 0.472 217 H N -0.539 118.483 119.070 -0.081 0.000 2.851 217 H HA 0.721 5.277 4.556 0.001 0.000 0.372 217 H C -1.142 174.124 175.328 -0.102 0.000 1.158 217 H CA -1.150 54.869 56.048 -0.048 0.000 1.159 217 H CB 1.757 31.549 29.762 0.049 0.000 1.757 217 H HN 0.138 nan 8.280 nan 0.000 0.546 218 I N 2.821 123.380 120.570 -0.018 0.000 2.531 218 I HA 0.344 4.515 4.170 0.001 0.000 0.283 218 I C -0.866 175.153 176.117 -0.164 0.000 1.083 218 I CA -0.919 60.302 61.300 -0.131 0.000 1.071 218 I CB 1.449 39.351 38.000 -0.163 0.000 1.210 218 I HN 0.358 nan 8.210 nan 0.000 0.450 219 V N 2.044 121.877 119.914 -0.135 0.000 3.001 219 V HA 0.650 4.771 4.120 0.001 0.000 0.314 219 V C -1.069 175.000 176.094 -0.042 0.000 1.099 219 V CA -0.701 61.515 62.300 -0.140 0.000 0.989 219 V CB 2.537 34.374 31.823 0.024 0.000 1.040 219 V HN 0.323 nan 8.190 nan 0.000 0.434 220 F N 2.043 121.927 119.950 -0.109 0.000 2.404 220 F HA 0.559 5.087 4.527 0.001 0.000 0.339 220 F C 1.366 177.070 175.800 -0.160 0.000 1.105 220 F CA -0.563 57.343 58.000 -0.158 0.000 1.087 220 F CB 0.512 39.427 39.000 -0.141 0.000 1.143 220 F HN 0.965 nan 8.300 nan 0.000 0.491 221 N N 1.468 120.162 118.700 -0.009 0.000 2.725 221 N HA -0.249 4.491 4.740 0.001 0.000 0.249 221 N C 1.029 176.517 175.510 -0.035 0.000 1.103 221 N CA 0.767 53.765 53.050 -0.086 0.000 0.707 221 N CB -0.685 37.731 38.487 -0.119 0.000 1.043 221 N HN 1.140 nan 8.380 nan 0.000 0.553 222 G N -2.095 106.715 108.800 0.016 0.000 2.241 222 G HA2 -0.008 3.952 3.960 0.001 0.000 0.244 222 G HA3 -0.008 3.952 3.960 0.001 0.000 0.244 222 G C -0.014 174.941 174.900 0.092 0.000 0.998 222 G CA 0.776 45.925 45.100 0.083 0.000 0.621 222 G HN 1.396 nan 8.290 nan 0.000 0.519 223 A N -1.293 121.548 122.820 0.036 0.000 2.608 223 A HA 0.748 5.068 4.320 0.001 0.000 0.292 223 A C -0.317 177.258 177.584 -0.014 0.000 1.066 223 A CA 0.129 52.170 52.037 0.006 0.000 0.676 223 A CB 0.955 19.931 19.000 -0.040 0.000 1.277 223 A HN 1.455 nan 8.150 nan 0.000 0.413 224 V N 1.501 121.408 119.914 -0.012 0.000 2.540 224 V HA 0.410 4.531 4.120 0.001 0.000 0.297 224 V C 1.591 177.660 176.094 -0.042 0.000 1.024 224 V CA 1.864 64.143 62.300 -0.035 0.000 1.105 224 V CB 0.223 32.044 31.823 -0.004 0.000 0.938 224 V HN 2.456 nan 8.190 nan 0.000 0.482 225 G N 4.116 112.876 108.800 -0.068 0.000 2.160 225 G HA2 -0.219 3.742 3.960 0.001 0.000 0.251 225 G HA3 -0.219 3.742 3.960 0.001 0.000 0.251 225 G C 0.907 175.789 174.900 -0.030 0.000 1.008 225 G CA 0.414 45.481 45.100 -0.055 0.000 0.724 225 G HN 1.344 nan 8.290 nan 0.000 0.514 226 A N -0.739 122.053 122.820 -0.047 0.000 2.015 226 A HA 0.368 4.688 4.320 0.001 0.000 0.219 226 A C 1.890 179.432 177.584 -0.070 0.000 1.163 226 A CA 1.572 53.558 52.037 -0.085 0.000 0.646 226 A CB -0.084 18.868 19.000 -0.080 0.000 0.806 226 A HN 0.952 nan 8.150 nan 0.000 0.448 227 L N 0.722 121.926 121.223 -0.032 0.000 3.062 227 L HA 0.201 4.542 4.340 0.001 0.000 0.255 227 L C 0.382 177.229 176.870 -0.038 0.000 1.274 227 L CA -0.029 54.789 54.840 -0.037 0.000 1.047 227 L CB -0.039 41.975 42.059 -0.075 0.000 1.402 227 L HN 0.415 nan 8.230 nan 0.000 0.550 228 T N -4.130 110.413 114.554 -0.019 0.000 2.910 228 T HA 0.799 5.150 4.350 0.001 0.000 0.287 228 T C 0.752 175.497 174.700 0.075 0.000 1.050 228 T CA 0.054 62.112 62.100 -0.070 0.000 1.011 228 T CB 2.475 71.193 68.868 -0.250 0.000 1.195 228 T HN 0.269 nan 8.240 nan 0.000 0.540 229 G N 0.662 109.542 108.800 0.134 0.000 2.611 229 G HA2 -0.310 3.651 3.960 0.001 0.000 0.301 229 G HA3 -0.310 3.651 3.960 0.001 0.000 0.301 229 G C 0.850 175.753 174.900 0.005 0.000 1.233 229 G CA 1.280 46.428 45.100 0.080 0.000 0.993 229 G HN 1.641 nan 8.290 nan 0.000 0.553 230 D N -0.549 119.783 120.400 -0.114 0.000 2.403 230 D HA 0.086 4.727 4.640 0.001 0.000 0.227 230 D C 1.704 177.789 176.300 -0.358 0.000 0.995 230 D CA 1.881 55.740 54.000 -0.235 0.000 0.928 230 D CB -0.442 40.177 40.800 -0.302 0.000 0.887 230 D HN 0.679 nan 8.370 nan 0.000 0.529 231 H N -1.157 117.929 119.070 0.027 0.000 2.652 231 H HA 0.540 5.097 4.556 0.001 0.000 0.274 231 H C 1.422 176.720 175.328 -0.050 0.000 1.021 231 H CA 0.285 56.338 56.048 0.008 0.000 1.187 231 H CB 0.122 29.881 29.762 -0.005 0.000 1.505 231 H HN 0.522 nan 8.280 nan 0.000 0.530 232 A N 1.803 124.646 122.820 0.038 0.000 2.561 232 A HA 0.110 4.431 4.320 0.001 0.000 0.234 232 A C 0.650 178.122 177.584 -0.187 0.000 1.055 232 A CA -0.094 51.923 52.037 -0.033 0.000 0.756 232 A CB -0.025 19.015 19.000 0.067 0.000 0.986 232 A HN 0.323 nan 8.150 nan 0.000 0.505 233 L N 1.588 122.510 121.223 -0.502 0.000 2.452 233 L HA 0.399 4.739 4.340 0.001 0.000 0.267 233 L C 1.025 177.658 176.870 -0.395 0.000 1.188 233 L CA 0.005 54.321 54.840 -0.874 0.000 0.821 233 L CB 0.716 41.672 42.059 -1.839 0.000 1.102 233 L HN 0.934 nan 8.230 nan 0.000 0.470 234 T N -0.605 113.898 114.554 -0.085 0.000 2.916 234 T HA 0.905 5.255 4.350 0.001 0.000 0.292 234 T C -0.553 174.314 174.700 0.278 0.000 1.055 234 T CA -0.582 61.605 62.100 0.145 0.000 1.009 234 T CB 2.447 71.399 68.868 0.141 0.000 1.118 234 T HN 0.859 nan 8.240 nan 0.000 0.497 235 A N 0.369 123.252 122.820 0.105 0.000 2.467 235 A HA 0.969 5.290 4.320 0.001 0.000 0.301 235 A C -1.511 176.042 177.584 -0.052 0.000 1.126 235 A CA -0.689 51.365 52.037 0.028 0.000 0.632 235 A CB 0.691 19.622 19.000 -0.114 0.000 1.331 235 A HN 1.916 nan 8.150 nan 0.000 0.482 236 A N -0.413 122.396 122.820 -0.018 0.000 2.449 236 A HA 0.668 4.989 4.320 0.001 0.000 0.302 236 A C -0.483 177.131 177.584 0.050 0.000 1.048 236 A CA -0.453 51.593 52.037 0.014 0.000 0.708 236 A CB 1.052 20.079 19.000 0.044 0.000 1.274 236 A HN 1.780 nan 8.150 nan 0.000 0.410 237 V N 1.917 121.873 119.914 0.070 0.000 2.625 237 V HA 0.311 4.432 4.120 0.001 0.000 0.305 237 V C 1.635 177.772 176.094 0.071 0.000 1.055 237 V CA 2.457 64.817 62.300 0.101 0.000 1.209 237 V CB 0.162 32.036 31.823 0.086 0.000 0.877 237 V HN 2.209 nan 8.190 nan 0.000 0.489 238 G N 3.619 112.455 108.800 0.061 0.000 2.259 238 G HA2 -0.173 3.787 3.960 0.001 0.000 0.217 238 G HA3 -0.173 3.787 3.960 0.001 0.000 0.217 238 G C 0.070 174.987 174.900 0.029 0.000 1.001 238 G CA 0.042 45.158 45.100 0.028 0.000 0.627 238 G HN 0.651 nan 8.290 nan 0.000 0.501 239 E N 0.807 121.045 120.200 0.064 0.000 2.354 239 E HA 0.521 4.872 4.350 0.001 0.000 0.269 239 E C 0.046 176.654 176.600 0.013 0.000 1.036 239 E CA -0.406 56.030 56.400 0.060 0.000 0.876 239 E CB 0.617 30.375 29.700 0.097 0.000 1.009 239 E HN 0.256 nan 8.360 nan 0.000 0.416 240 R N 1.338 121.809 120.500 -0.049 0.000 2.229 240 R HA 0.297 4.638 4.340 0.001 0.000 0.328 240 R C -0.805 175.334 176.300 -0.268 0.000 1.009 240 R CA -0.311 55.635 56.100 -0.256 0.000 0.864 240 R CB 0.957 31.131 30.300 -0.210 0.000 1.085 240 R HN 0.186 nan 8.270 nan 0.000 0.453 241 V N 4.107 123.816 119.914 -0.342 0.000 2.715 241 V HA 0.475 4.595 4.120 0.001 0.000 0.310 241 V C -0.822 175.102 176.094 -0.283 0.000 1.054 241 V CA -1.028 61.182 62.300 -0.150 0.000 0.928 241 V CB 1.960 33.871 31.823 0.148 0.000 1.007 241 V HN 0.494 nan 8.190 nan 0.000 0.437 242 L N 4.512 125.613 121.223 -0.203 0.000 2.333 242 L HA 0.710 5.051 4.340 0.001 0.000 0.280 242 L C -0.735 176.117 176.870 -0.030 0.000 1.004 242 L CA -0.051 54.688 54.840 -0.168 0.000 0.820 242 L CB 1.812 43.597 42.059 -0.457 0.000 1.247 242 L HN 0.464 nan 8.230 nan 0.000 0.416 243 V N 6.054 126.026 119.914 0.098 0.000 2.334 243 V HA 0.413 4.533 4.120 0.001 0.000 0.281 243 V C -0.214 176.002 176.094 0.203 0.000 1.016 243 V CA -0.715 61.674 62.300 0.148 0.000 0.832 243 V CB 1.604 33.503 31.823 0.128 0.000 0.999 243 V HN 0.504 nan 8.190 nan 0.000 0.439 244 V N 4.823 124.848 119.914 0.186 0.000 2.498 244 V HA 0.375 4.496 4.120 0.001 0.000 0.279 244 V C -0.233 176.067 176.094 0.342 0.000 1.048 244 V CA -0.341 62.102 62.300 0.238 0.000 0.967 244 V CB 1.083 32.993 31.823 0.145 0.000 0.988 244 V HN 0.939 nan 8.190 nan 0.000 0.473 245 H N 2.791 122.006 119.070 0.240 0.000 2.600 245 H HA 0.697 5.253 4.556 0.001 0.000 0.357 245 H C -0.285 175.150 175.328 0.177 0.000 1.106 245 H CA -0.233 55.925 56.048 0.183 0.000 1.193 245 H CB 1.659 31.555 29.762 0.223 0.000 1.594 245 H HN 0.786 nan 8.280 nan 0.000 0.526 246 S N 4.571 120.458 115.700 0.311 0.000 2.570 246 S HA 0.423 4.894 4.470 0.001 0.000 0.286 246 S C -1.264 173.450 174.600 0.189 0.000 1.099 246 S CA -0.980 57.370 58.200 0.249 0.000 0.913 246 S CB 2.425 65.757 63.200 0.219 0.000 1.085 246 S HN 0.615 nan 8.310 nan 0.000 0.480 247 Q N 0.860 120.742 119.800 0.137 0.000 2.374 247 Q HA 0.509 4.850 4.340 0.001 0.000 0.250 247 Q C -0.069 175.958 176.000 0.044 0.000 0.918 247 Q CA -0.336 55.518 55.803 0.085 0.000 0.778 247 Q CB 1.644 30.447 28.738 0.108 0.000 1.328 247 Q HN 0.993 nan 8.270 nan 0.000 0.445 248 A N 3.132 125.949 122.820 -0.005 0.000 2.238 248 A HA 0.026 4.346 4.320 0.001 0.000 0.208 248 A C 1.077 178.625 177.584 -0.060 0.000 1.177 248 A CA 1.232 53.242 52.037 -0.044 0.000 0.804 248 A CB 0.104 19.043 19.000 -0.103 0.000 0.823 248 A HN 0.638 nan 8.150 nan 0.000 0.482 249 N N -1.584 117.105 118.700 -0.018 0.000 2.028 249 N HA 0.117 4.858 4.740 0.001 0.000 0.230 249 N C 0.016 175.548 175.510 0.036 0.000 1.354 249 N CA -0.061 52.989 53.050 -0.001 0.000 0.855 249 N CB 0.563 39.053 38.487 0.005 0.000 1.111 249 N HN 0.313 nan 8.380 nan 0.000 0.480 250 R N 0.360 120.885 120.500 0.041 0.000 2.626 250 R HA 0.264 4.605 4.340 0.001 0.000 0.274 250 R C -1.495 174.827 176.300 0.036 0.000 1.031 250 R CA -0.583 55.545 56.100 0.047 0.000 0.898 250 R CB 0.916 31.253 30.300 0.061 0.000 1.222 250 R HN 0.013 nan 8.270 nan 0.000 0.455 251 D N 1.477 121.894 120.400 0.029 0.000 2.472 251 D HA 0.085 4.725 4.640 0.001 0.000 0.237 251 D C -0.154 176.143 176.300 -0.004 0.000 1.141 251 D CA 0.913 54.922 54.000 0.015 0.000 0.875 251 D CB 1.426 42.232 40.800 0.010 0.000 1.192 251 D HN 0.439 nan 8.370 nan 0.000 0.450 252 T N 0.007 114.543 114.554 -0.030 0.000 2.864 252 T HA 0.606 4.957 4.350 0.001 0.000 0.299 252 T C -1.411 173.195 174.700 -0.157 0.000 1.166 252 T CA -1.012 61.043 62.100 -0.075 0.000 1.007 252 T CB 1.025 69.865 68.868 -0.046 0.000 1.219 252 T HN 0.516 nan 8.240 nan 0.000 0.506 253 R N 2.072 122.440 120.500 -0.219 0.000 2.734 253 R HA 0.398 4.738 4.340 0.001 0.000 0.268 253 R C -3.214 172.800 176.300 -0.477 0.000 1.785 253 R CA -1.773 54.139 56.100 -0.314 0.000 1.461 253 R CB 0.696 30.887 30.300 -0.181 0.000 1.308 253 R HN 0.322 nan 8.270 nan 0.000 0.586 254 P HA -0.017 nan 4.420 nan 0.000 0.267 254 P C -1.023 175.633 177.300 -1.073 0.000 1.200 254 P CA 0.286 62.808 63.100 -0.964 0.000 0.772 254 P CB 0.383 31.458 31.700 -1.041 0.000 0.855 255 H N 1.193 119.785 119.070 -0.796 0.000 3.086 255 H HA 0.500 5.057 4.556 0.001 0.000 0.353 255 H C -1.956 173.283 175.328 -0.149 0.000 1.134 255 H CA -0.817 54.971 56.048 -0.433 0.000 1.248 255 H CB 0.639 30.317 29.762 -0.139 0.000 1.878 255 H HN 0.172 nan 8.280 nan 0.000 0.527 256 L N 6.609 127.547 121.223 -0.475 0.000 2.272 256 L HA 0.436 4.777 4.340 0.001 0.000 0.284 256 L C -0.916 175.774 176.870 -0.301 0.000 1.045 256 L CA -0.239 54.538 54.840 -0.105 0.000 0.842 256 L CB -0.013 42.024 42.059 -0.037 0.000 1.224 256 L HN 0.649 nan 8.230 nan 0.000 0.430 257 I N 6.335 126.970 120.570 0.109 0.000 2.581 257 I HA 0.239 4.409 4.170 0.001 0.000 0.285 257 I C 1.397 177.630 176.117 0.192 0.000 1.129 257 I CA 1.087 62.549 61.300 0.270 0.000 1.397 257 I CB 0.066 38.279 38.000 0.356 0.000 1.399 257 I HN 0.912 nan 8.210 nan 0.000 0.537 258 G N 3.977 112.834 108.800 0.095 0.000 2.195 258 G HA2 -0.139 3.822 3.960 0.001 0.000 0.224 258 G HA3 -0.139 3.822 3.960 0.001 0.000 0.224 258 G C 0.245 175.237 174.900 0.154 0.000 0.990 258 G CA -0.265 44.869 45.100 0.056 0.000 0.639 258 G HN 0.987 nan 8.290 nan 0.000 0.514 259 G N -1.352 107.422 108.800 -0.042 0.000 3.183 259 G HA2 0.783 4.743 3.960 0.001 0.000 0.247 259 G HA3 0.783 4.743 3.960 0.001 0.000 0.247 259 G C -0.816 173.587 174.900 -0.828 0.000 1.211 259 G CA 0.096 45.005 45.100 -0.319 0.000 0.835 259 G HN 0.700 nan 8.290 nan 0.000 0.604 260 H N -2.548 116.052 119.070 -0.784 0.000 2.905 260 H HA 0.557 5.113 4.556 0.001 0.000 0.280 260 H C -0.279 174.790 175.328 -0.432 0.000 1.445 260 H CA -0.175 55.649 56.048 -0.373 0.000 1.165 260 H CB 1.503 31.193 29.762 -0.121 0.000 1.857 260 H HN 0.826 nan 8.280 nan 0.000 0.567 261 G N 0.182 108.963 108.800 -0.031 0.000 2.788 261 G HA2 0.195 4.155 3.960 0.001 0.000 0.327 261 G HA3 0.195 4.155 3.960 0.001 0.000 0.327 261 G C -0.329 174.472 174.900 -0.165 0.000 1.249 261 G CA -0.409 44.535 45.100 -0.261 0.000 1.063 261 G HN 0.537 nan 8.290 nan 0.000 0.497 262 D N 1.195 121.596 120.400 0.002 0.000 2.104 262 D HA -0.081 4.560 4.640 0.001 0.000 0.194 262 D C -0.138 175.790 176.300 -0.620 0.000 0.994 262 D CA 1.642 55.507 54.000 -0.224 0.000 0.830 262 D CB 0.101 40.871 40.800 -0.050 0.000 0.959 262 D HN 0.497 nan 8.370 nan 0.000 0.452 263 Y N -0.548 119.667 120.300 -0.141 0.000 2.329 263 Y HA 0.454 5.005 4.550 0.001 0.000 0.328 263 Y C -0.388 175.231 175.900 -0.468 0.000 0.992 263 Y CA -0.818 57.046 58.100 -0.395 0.000 1.151 263 Y CB 2.155 40.315 38.460 -0.501 0.000 1.150 263 Y HN -0.389 nan 8.280 nan 0.000 0.450 264 V N 2.784 122.398 119.914 -0.500 0.000 2.656 264 V HA 0.326 4.446 4.120 0.001 0.000 0.307 264 V C -1.009 174.842 176.094 -0.406 0.000 1.051 264 V CA -1.077 60.939 62.300 -0.474 0.000 0.893 264 V CB 2.183 33.560 31.823 -0.743 0.000 0.999 264 V HN 0.768 nan 8.190 nan 0.000 0.426 265 W N 3.538 124.802 121.300 -0.061 0.000 2.313 265 W HA 0.407 5.068 4.660 0.001 0.000 0.315 265 W C 0.986 177.491 176.519 -0.024 0.000 0.917 265 W CA -0.356 56.990 57.345 0.002 0.000 1.626 265 W CB 1.276 30.792 29.460 0.092 0.000 1.574 265 W HN 0.856 nan 8.180 nan 0.000 0.395 266 A N 1.693 124.589 122.820 0.127 0.000 1.892 266 A HA -0.250 4.071 4.320 0.001 0.000 0.218 266 A C 1.961 179.647 177.584 0.169 0.000 1.188 266 A CA 2.738 54.892 52.037 0.195 0.000 0.631 266 A CB -0.714 18.404 19.000 0.196 0.000 0.822 266 A HN 0.424 nan 8.150 nan 0.000 0.447 267 T N -4.031 110.592 114.554 0.115 0.000 3.144 267 T HA 0.412 4.763 4.350 0.001 0.000 0.249 267 T C 1.308 175.984 174.700 -0.040 0.000 1.089 267 T CA 0.967 63.098 62.100 0.052 0.000 0.989 267 T CB -0.111 68.781 68.868 0.040 0.000 0.992 267 T HN 1.742 nan 8.240 nan 0.000 0.540 268 G N 1.932 110.720 108.800 -0.022 0.000 2.187 268 G HA2 -0.251 3.709 3.960 0.001 0.000 0.261 268 G HA3 -0.251 3.709 3.960 0.001 0.000 0.261 268 G C -0.089 174.417 174.900 -0.657 0.000 1.000 268 G CA -0.005 44.929 45.100 -0.278 0.000 0.718 268 G HN 0.540 nan 8.290 nan 0.000 0.519 269 K N 0.179 120.351 120.400 -0.379 0.000 2.292 269 K HA 0.479 4.799 4.320 0.001 0.000 0.270 269 K C 0.752 177.209 176.600 -0.239 0.000 1.062 269 K CA -1.334 54.702 56.287 -0.419 0.000 0.916 269 K CB 0.408 32.796 32.500 -0.187 0.000 1.166 269 K HN 0.015 nan 8.250 nan 0.000 0.458 270 F N 0.985 120.774 119.950 -0.268 0.000 2.494 270 F HA -0.054 4.474 4.527 0.001 0.000 0.298 270 F C 1.777 177.563 175.800 -0.023 0.000 1.106 270 F CA 0.712 58.525 58.000 -0.312 0.000 1.452 270 F CB -0.357 38.383 39.000 -0.433 0.000 1.085 270 F HN 0.355 nan 8.300 nan 0.000 0.569 271 R N -0.038 120.562 120.500 0.168 0.000 2.276 271 R HA 0.012 4.353 4.340 0.001 0.000 0.203 271 R C 0.232 176.638 176.300 0.176 0.000 1.017 271 R CA 0.223 56.413 56.100 0.151 0.000 1.010 271 R CB -0.172 30.188 30.300 0.100 0.000 0.900 271 R HN 0.227 nan 8.270 nan 0.000 0.469 272 N N 1.559 120.398 118.700 0.233 0.000 2.508 272 N HA 0.222 4.962 4.740 0.001 0.000 0.285 272 N C -2.506 173.192 175.510 0.314 0.000 1.144 272 N CA -1.451 51.731 53.050 0.220 0.000 0.978 272 N CB 1.074 39.675 38.487 0.190 0.000 1.180 272 N HN -0.055 nan 8.380 nan 0.000 0.484 273 P HA 0.220 nan 4.420 nan 0.000 0.275 273 P C -2.497 174.732 177.300 -0.118 0.000 1.228 273 P CA -0.933 62.215 63.100 0.079 0.000 0.786 273 P CB 0.275 31.989 31.700 0.022 0.000 0.927 274 P HA 0.171 nan 4.420 nan 0.000 0.274 274 P C -0.611 176.440 177.300 -0.414 0.000 1.256 274 P CA -0.015 62.574 63.100 -0.852 0.000 0.795 274 P CB 0.764 31.651 31.700 -1.354 0.000 1.038 275 D N 0.529 120.697 120.400 -0.387 0.000 2.177 275 D HA 0.361 5.002 4.640 0.001 0.000 0.247 275 D C 0.159 176.282 176.300 -0.296 0.000 1.063 275 D CA -0.169 53.683 54.000 -0.247 0.000 0.867 275 D CB 1.003 41.700 40.800 -0.171 0.000 1.168 275 D HN 0.223 nan 8.370 nan 0.000 0.445 276 L N 1.331 122.401 121.223 -0.255 0.000 2.360 276 L HA 0.263 4.603 4.340 0.001 0.000 0.271 276 L C 0.365 177.086 176.870 -0.248 0.000 1.057 276 L CA -0.859 53.785 54.840 -0.327 0.000 0.803 276 L CB 0.737 42.607 42.059 -0.315 0.000 1.207 276 L HN 0.294 nan 8.230 nan 0.000 0.445 277 D N 0.662 120.893 120.400 -0.281 0.000 2.686 277 D HA -0.152 4.488 4.640 0.001 0.000 0.235 277 D C -0.087 176.171 176.300 -0.070 0.000 1.160 277 D CA 0.766 54.648 54.000 -0.198 0.000 0.645 277 D CB -0.711 39.963 40.800 -0.211 0.000 1.039 277 D HN 0.505 nan 8.370 nan 0.000 0.423 278 Q N 0.225 119.999 119.800 -0.043 0.000 2.327 278 Q HA 0.124 4.465 4.340 0.001 0.000 0.254 278 Q C 1.794 177.971 176.000 0.295 0.000 0.952 278 Q CA 0.164 56.034 55.803 0.112 0.000 0.884 278 Q CB 1.018 29.820 28.738 0.107 0.000 1.224 278 Q HN 0.608 nan 8.270 nan 0.000 0.422 279 E N 0.569 120.958 120.200 0.315 0.000 2.127 279 E HA 0.070 4.420 4.350 0.001 0.000 0.191 279 E C -0.282 176.554 176.600 0.394 0.000 0.964 279 E CA 0.503 57.100 56.400 0.328 0.000 0.832 279 E CB 0.487 30.327 29.700 0.234 0.000 0.790 279 E HN 0.379 nan 8.360 nan 0.000 0.465 280 T N 0.638 115.379 114.554 0.313 0.000 2.956 280 T HA 0.455 4.806 4.350 0.001 0.000 0.312 280 T C -1.873 172.957 174.700 0.218 0.000 1.151 280 T CA -0.810 61.333 62.100 0.072 0.000 1.024 280 T CB 1.246 70.050 68.868 -0.105 0.000 1.140 280 T HN 0.391 nan 8.240 nan 0.000 0.473 281 W N 2.288 123.590 121.300 0.003 0.000 2.950 281 W HA 0.821 5.481 4.660 0.001 0.000 0.340 281 W C -1.703 174.805 176.519 -0.019 0.000 1.139 281 W CA -1.302 56.040 57.345 -0.006 0.000 1.188 281 W CB 0.971 30.434 29.460 0.006 0.000 1.426 281 W HN 0.442 nan 8.180 nan 0.000 0.531 282 L N 4.220 125.521 121.223 0.130 0.000 2.275 282 L HA 0.546 4.886 4.340 0.001 0.000 0.288 282 L C -0.867 176.055 176.870 0.085 0.000 1.046 282 L CA -0.917 53.943 54.840 0.034 0.000 0.805 282 L CB 0.966 43.043 42.059 0.030 0.000 1.193 282 L HN 0.705 nan 8.230 nan 0.000 0.426 283 I N 7.398 127.984 120.570 0.026 0.000 2.359 283 I HA 0.278 4.449 4.170 0.001 0.000 0.284 283 I C -2.121 174.021 176.117 0.042 0.000 1.018 283 I CA -1.868 59.469 61.300 0.061 0.000 1.173 283 I CB 1.758 39.781 38.000 0.038 0.000 1.326 283 I HN 0.422 nan 8.210 nan 0.000 0.462 284 P HA 0.052 nan 4.420 nan 0.000 0.269 284 P C 0.318 177.655 177.300 0.062 0.000 1.209 284 P CA -0.164 62.967 63.100 0.051 0.000 0.776 284 P CB 0.576 32.309 31.700 0.055 0.000 0.876 285 G N 1.264 110.096 108.800 0.055 0.000 2.353 285 G HA2 0.328 4.289 3.960 0.001 0.000 0.239 285 G HA3 0.328 4.289 3.960 0.001 0.000 0.239 285 G C 0.927 175.877 174.900 0.083 0.000 1.295 285 G CA 0.272 45.407 45.100 0.059 0.000 0.884 285 G HN 0.888 nan 8.290 nan 0.000 0.537 286 G N 0.944 109.800 108.800 0.094 0.000 2.132 286 G HA2 -0.124 3.837 3.960 0.001 0.000 0.234 286 G HA3 -0.124 3.837 3.960 0.001 0.000 0.234 286 G C 0.341 175.390 174.900 0.247 0.000 0.989 286 G CA 0.601 45.811 45.100 0.184 0.000 0.676 286 G HN 1.194 nan 8.290 nan 0.000 0.522 287 T N -0.654 113.990 114.554 0.152 0.000 2.887 287 T HA 0.868 5.218 4.350 0.001 0.000 0.292 287 T C -0.298 174.460 174.700 0.098 0.000 1.087 287 T CA 0.129 62.310 62.100 0.135 0.000 1.009 287 T CB 2.229 71.156 68.868 0.100 0.000 1.203 287 T HN 1.588 nan 8.240 nan 0.000 0.518 288 A N 0.383 123.237 122.820 0.057 0.000 2.374 288 A HA 0.879 5.199 4.320 0.001 0.000 0.305 288 A C -0.035 177.571 177.584 0.036 0.000 1.053 288 A CA -0.566 51.508 52.037 0.062 0.000 0.726 288 A CB 1.418 20.425 19.000 0.011 0.000 1.229 288 A HN 1.085 nan 8.150 nan 0.000 0.431 289 G N -0.155 108.731 108.800 0.143 0.000 2.644 289 G HA2 0.870 4.831 3.960 0.001 0.000 0.307 289 G HA3 0.870 4.831 3.960 0.001 0.000 0.307 289 G C -0.603 174.439 174.900 0.237 0.000 1.250 289 G CA -0.218 44.990 45.100 0.179 0.000 0.996 289 G HN 1.872 nan 8.290 nan 0.000 0.489 290 A N -1.114 121.881 122.820 0.292 0.000 2.459 290 A HA 0.864 5.185 4.320 0.001 0.000 0.296 290 A C -0.434 177.371 177.584 0.368 0.000 1.039 290 A CA 0.043 52.287 52.037 0.345 0.000 0.698 290 A CB 1.451 20.668 19.000 0.362 0.000 1.261 290 A HN 2.038 nan 8.150 nan 0.000 0.405 291 A N 1.323 124.305 122.820 0.269 0.000 2.365 291 A HA 0.833 5.154 4.320 0.001 0.000 0.318 291 A C -1.300 176.438 177.584 0.255 0.000 1.091 291 A CA -0.429 51.668 52.037 0.100 0.000 0.763 291 A CB 0.898 19.815 19.000 -0.138 0.000 1.248 291 A HN 1.480 nan 8.150 nan 0.000 0.442 292 F N 2.004 122.029 119.950 0.125 0.000 2.482 292 F HA 0.701 5.229 4.527 0.001 0.000 0.331 292 F C -1.221 174.684 175.800 0.175 0.000 1.115 292 F CA -0.547 57.567 58.000 0.190 0.000 0.955 292 F CB 1.469 40.649 39.000 0.299 0.000 1.136 292 F HN 0.612 nan 8.300 nan 0.000 0.452 293 Y N 3.118 123.282 120.300 -0.227 0.000 2.544 293 Y HA 0.493 5.044 4.550 0.001 0.000 0.342 293 Y C -1.242 174.412 175.900 -0.411 0.000 1.062 293 Y CA -0.976 56.970 58.100 -0.257 0.000 1.023 293 Y CB 2.106 40.295 38.460 -0.452 0.000 1.308 293 Y HN 0.524 nan 8.280 nan 0.000 0.457 294 T N 6.574 120.581 114.554 -0.911 0.000 2.772 294 T HA 0.411 4.761 4.350 0.001 0.000 0.288 294 T C -0.815 173.234 174.700 -1.084 0.000 0.994 294 T CA -0.314 61.381 62.100 -0.676 0.000 0.951 294 T CB -0.151 68.539 68.868 -0.296 0.000 0.933 294 T HN 0.342 nan 8.240 nan 0.000 0.447 295 F N 2.277 121.904 119.950 -0.539 0.000 2.529 295 F HA 0.266 4.794 4.527 0.001 0.000 0.365 295 F C 1.761 177.439 175.800 -0.202 0.000 1.102 295 F CA -0.100 57.689 58.000 -0.352 0.000 1.271 295 F CB 0.721 39.610 39.000 -0.184 0.000 1.120 295 F HN 0.474 nan 8.300 nan 0.000 0.579 296 R N 0.194 120.742 120.500 0.080 0.000 2.469 296 R HA 0.185 4.526 4.340 0.001 0.000 0.250 296 R C -0.367 175.962 176.300 0.048 0.000 0.909 296 R CA 0.050 56.171 56.100 0.034 0.000 1.050 296 R CB 0.583 30.870 30.300 -0.022 0.000 1.256 296 R HN 0.522 nan 8.270 nan 0.000 0.550 297 Q N 0.497 120.402 119.800 0.175 0.000 2.372 297 Q HA 0.402 4.742 4.340 0.001 0.000 0.273 297 Q C -2.610 173.579 176.000 0.314 0.000 1.078 297 Q CA -2.060 53.787 55.803 0.074 0.000 0.806 297 Q CB 2.835 31.508 28.738 -0.107 0.000 1.332 297 Q HN -0.050 nan 8.270 nan 0.000 0.435 298 P HA 0.557 nan 4.420 nan 0.000 0.282 298 P C -0.031 177.482 177.300 0.354 0.000 1.287 298 P CA 0.172 63.460 63.100 0.314 0.000 0.792 298 P CB 1.073 32.928 31.700 0.258 0.000 1.163 299 G N -1.982 106.970 108.800 0.252 0.000 2.373 299 G HA2 -0.000 3.961 3.960 0.001 0.000 0.634 299 G HA3 -0.000 3.961 3.960 0.001 0.000 0.634 299 G C -1.423 173.570 174.900 0.155 0.000 1.267 299 G CA -0.582 44.612 45.100 0.157 0.000 1.008 299 G HN 0.445 nan 8.290 nan 0.000 0.497 300 V N 0.603 120.545 119.914 0.047 0.000 2.481 300 V HA 0.684 4.805 4.120 0.001 0.000 0.286 300 V C -0.496 175.624 176.094 0.044 0.000 1.042 300 V CA -0.252 62.087 62.300 0.065 0.000 0.928 300 V CB 1.150 32.927 31.823 -0.076 0.000 0.986 300 V HN 0.643 nan 8.190 nan 0.000 0.462 301 Y N 1.696 122.088 120.300 0.153 0.000 2.462 301 Y HA 0.724 5.275 4.550 0.001 0.000 0.346 301 Y C 0.269 176.357 175.900 0.313 0.000 0.976 301 Y CA -0.741 57.506 58.100 0.246 0.000 1.044 301 Y CB 2.086 40.750 38.460 0.340 0.000 1.230 301 Y HN 0.681 nan 8.280 nan 0.000 0.455 302 A N 2.507 125.612 122.820 0.476 0.000 2.304 302 A HA 0.547 4.867 4.320 0.001 0.000 0.323 302 A C -2.011 175.892 177.584 0.533 0.000 1.195 302 A CA -0.563 51.790 52.037 0.527 0.000 0.826 302 A CB 0.220 19.493 19.000 0.455 0.000 1.184 302 A HN 0.675 nan 8.150 nan 0.000 0.496 303 Y N 3.587 124.140 120.300 0.422 0.000 2.353 303 Y HA 0.515 5.066 4.550 0.001 0.000 0.340 303 Y C -0.082 176.035 175.900 0.362 0.000 0.972 303 Y CA -0.430 57.892 58.100 0.370 0.000 1.157 303 Y CB 1.186 39.878 38.460 0.386 0.000 1.157 303 Y HN 0.831 nan 8.280 nan 0.000 0.495 304 V N 2.983 122.845 119.914 -0.088 0.000 3.167 304 V HA 0.579 4.699 4.120 0.001 0.000 0.310 304 V C -1.154 174.843 176.094 -0.161 0.000 1.207 304 V CA -1.236 61.011 62.300 -0.088 0.000 1.059 304 V CB 2.033 33.706 31.823 -0.251 0.000 1.079 304 V HN 0.764 nan 8.190 nan 0.000 0.446 305 N N 0.640 119.251 118.700 -0.148 0.000 2.420 305 N HA 0.215 4.956 4.740 0.001 0.000 0.249 305 N C 0.504 175.895 175.510 -0.198 0.000 1.033 305 N CA -0.094 52.870 53.050 -0.143 0.000 0.944 305 N CB 0.359 38.774 38.487 -0.120 0.000 1.113 305 N HN 0.937 nan 8.380 nan 0.000 0.502 306 H N 2.866 121.798 119.070 -0.229 0.000 2.567 306 H HA -0.054 4.503 4.556 0.001 0.000 0.281 306 H C -0.396 174.836 175.328 -0.160 0.000 1.055 306 H CA 0.516 56.438 56.048 -0.210 0.000 1.185 306 H CB -0.066 29.543 29.762 -0.255 0.000 1.325 306 H HN 0.611 nan 8.280 nan 0.000 0.622 307 N N 0.711 119.353 118.700 -0.097 0.000 2.521 307 N HA 0.046 4.787 4.740 0.001 0.000 0.236 307 N C 1.163 176.580 175.510 -0.155 0.000 1.067 307 N CA -0.300 52.704 53.050 -0.077 0.000 0.939 307 N CB 0.414 38.861 38.487 -0.068 0.000 1.201 307 N HN 0.149 nan 8.380 nan 0.000 0.511 308 L N 3.257 124.383 121.223 -0.162 0.000 2.129 308 L HA -0.222 4.118 4.340 0.001 0.000 0.212 308 L C 1.822 178.671 176.870 -0.035 0.000 1.087 308 L CA 1.008 55.770 54.840 -0.130 0.000 0.757 308 L CB -0.362 41.692 42.059 -0.009 0.000 0.896 308 L HN 0.712 nan 8.230 nan 0.000 0.434 309 I N -0.230 120.319 120.570 -0.035 0.000 2.179 309 I HA -0.278 3.893 4.170 0.001 0.000 0.242 309 I C 2.462 178.534 176.117 -0.076 0.000 1.088 309 I CA 1.471 62.757 61.300 -0.024 0.000 1.357 309 I CB -0.362 37.621 38.000 -0.028 0.000 1.051 309 I HN 0.288 nan 8.210 nan 0.000 0.409 310 E N 0.878 121.007 120.200 -0.119 0.000 2.110 310 E HA -0.199 4.152 4.350 0.001 0.000 0.193 310 E C 2.293 178.737 176.600 -0.260 0.000 0.988 310 E CA 1.265 57.568 56.400 -0.162 0.000 0.804 310 E CB -0.123 29.489 29.700 -0.146 0.000 0.745 310 E HN 0.531 nan 8.360 nan 0.000 0.458 311 A N 0.553 123.156 122.820 -0.361 0.000 1.854 311 A HA -0.094 4.227 4.320 0.001 0.000 0.214 311 A C 1.731 178.942 177.584 -0.621 0.000 1.192 311 A CA 1.034 52.700 52.037 -0.618 0.000 0.611 311 A CB -0.453 18.002 19.000 -0.909 0.000 0.832 311 A HN 0.152 nan 8.150 nan 0.000 0.442 312 F N -0.319 119.546 119.950 -0.141 0.000 2.530 312 F HA 0.138 4.665 4.527 0.001 0.000 0.292 312 F C 2.356 178.097 175.800 -0.098 0.000 1.109 312 F CA 0.831 58.766 58.000 -0.109 0.000 1.450 312 F CB 0.040 38.987 39.000 -0.089 0.000 1.114 312 F HN 0.129 nan 8.300 nan 0.000 0.560 313 E N -0.254 119.969 120.200 0.039 0.000 2.127 313 E HA 0.071 4.421 4.350 0.001 0.000 0.191 313 E C 2.056 178.616 176.600 -0.066 0.000 0.964 313 E CA 0.655 57.051 56.400 -0.006 0.000 0.832 313 E CB -0.280 29.411 29.700 -0.015 0.000 0.790 313 E HN 0.235 nan 8.360 nan 0.000 0.465 314 L N -0.725 120.434 121.223 -0.108 0.000 2.446 314 L HA 0.228 4.568 4.340 0.001 0.000 0.219 314 L C 1.526 178.305 176.870 -0.151 0.000 1.116 314 L CA 1.238 55.993 54.840 -0.142 0.000 0.844 314 L CB -0.004 41.969 42.059 -0.143 0.000 0.970 314 L HN 0.321 nan 8.230 nan 0.000 0.457 315 G N -1.519 107.166 108.800 -0.192 0.000 2.205 315 G HA2 -0.161 3.800 3.960 0.001 0.000 0.180 315 G HA3 -0.161 3.800 3.960 0.001 0.000 0.180 315 G C 0.653 175.294 174.900 -0.433 0.000 1.004 315 G CA -0.098 44.865 45.100 -0.228 0.000 0.670 315 G HN 0.467 nan 8.290 nan 0.000 0.496 316 A N 0.300 122.777 122.820 -0.572 0.000 3.063 316 A HA 0.823 5.143 4.320 0.001 0.000 0.263 316 A C 0.747 177.632 177.584 -1.164 0.000 1.736 316 A CA 1.326 52.712 52.037 -1.085 0.000 1.408 316 A CB -0.784 17.776 19.000 -0.733 0.000 1.108 316 A HN 2.051 nan 8.150 nan 0.000 0.621 317 A N 0.231 122.508 122.820 -0.905 0.000 2.455 317 A HA 0.838 5.159 4.320 0.001 0.000 0.300 317 A C -0.019 177.512 177.584 -0.087 0.000 1.040 317 A CA 0.060 51.863 52.037 -0.390 0.000 0.697 317 A CB 1.322 20.113 19.000 -0.348 0.000 1.265 317 A HN 1.413 nan 8.150 nan 0.000 0.407 318 G N 0.372 109.312 108.800 0.233 0.000 2.680 318 G HA2 0.655 4.616 3.960 0.001 0.000 0.290 318 G HA3 0.655 4.616 3.960 0.001 0.000 0.290 318 G C -1.541 173.520 174.900 0.269 0.000 1.355 318 G CA -0.511 44.711 45.100 0.203 0.000 0.903 318 G HN 0.711 nan 8.290 nan 0.000 0.474 319 H N -0.980 118.154 119.070 0.106 0.000 2.710 319 H HA 0.712 5.269 4.556 0.001 0.000 0.361 319 H C -1.409 173.912 175.328 -0.011 0.000 1.175 319 H CA -1.337 54.789 56.048 0.130 0.000 1.206 319 H CB 1.888 31.714 29.762 0.107 0.000 1.750 319 H HN 0.281 nan 8.280 nan 0.000 0.553 320 F N 0.775 120.872 119.950 0.245 0.000 2.562 320 F HA 0.326 4.854 4.527 0.001 0.000 0.319 320 F C -0.159 175.700 175.800 0.098 0.000 1.154 320 F CA -0.621 57.433 58.000 0.091 0.000 0.931 320 F CB 1.477 40.527 39.000 0.083 0.000 1.198 320 F HN 0.140 nan 8.300 nan 0.000 0.444 321 K N 4.187 124.715 120.400 0.214 0.000 2.316 321 K HA 0.634 4.955 4.320 0.001 0.000 0.267 321 K C -1.254 175.406 176.600 0.099 0.000 1.025 321 K CA -0.574 55.802 56.287 0.149 0.000 0.896 321 K CB 1.927 34.482 32.500 0.093 0.000 1.124 321 K HN 0.312 nan 8.250 nan 0.000 0.451 322 V N 2.694 122.665 119.914 0.096 0.000 2.513 322 V HA 0.295 4.416 4.120 0.001 0.000 0.299 322 V C 0.349 176.485 176.094 0.069 0.000 1.035 322 V CA -0.809 61.480 62.300 -0.019 0.000 0.889 322 V CB 1.705 33.420 31.823 -0.180 0.000 0.988 322 V HN 0.856 nan 8.190 nan 0.000 0.440 323 T N 1.003 115.585 114.554 0.047 0.000 2.943 323 T HA 0.928 5.278 4.350 0.001 0.000 0.284 323 T C 0.163 174.914 174.700 0.085 0.000 1.015 323 T CA 0.055 62.199 62.100 0.073 0.000 1.042 323 T CB 1.792 70.695 68.868 0.059 0.000 1.055 323 T HN 1.683 nan 8.240 nan 0.000 0.500 324 G N 0.183 109.041 108.800 0.097 0.000 2.359 324 G HA2 0.230 4.191 3.960 0.001 0.000 0.303 324 G HA3 0.230 4.191 3.960 0.001 0.000 0.303 324 G C -1.548 173.428 174.900 0.126 0.000 1.293 324 G CA -0.854 44.305 45.100 0.099 0.000 0.964 324 G HN 0.972 nan 8.290 nan 0.000 0.531 325 E N -0.080 120.190 120.200 0.117 0.000 2.266 325 E HA 0.338 4.688 4.350 0.001 0.000 0.277 325 E C -0.167 176.546 176.600 0.188 0.000 1.018 325 E CA -0.890 55.597 56.400 0.146 0.000 0.840 325 E CB 0.988 30.749 29.700 0.102 0.000 1.082 325 E HN 0.555 nan 8.360 nan 0.000 0.395 326 W N 4.310 125.638 121.300 0.046 0.000 2.137 326 W HA 0.073 4.733 4.660 0.001 0.000 0.344 326 W C -0.424 176.123 176.519 0.048 0.000 1.286 326 W CA -0.108 57.267 57.345 0.049 0.000 1.240 326 W CB 0.922 30.404 29.460 0.037 0.000 1.141 326 W HN 0.495 nan 8.180 nan 0.000 0.579 327 N N 3.588 121.831 118.700 -0.761 0.000 2.569 327 N HA 0.046 4.786 4.740 0.001 0.000 0.254 327 N C 0.236 175.458 175.510 -0.480 0.000 1.004 327 N CA -0.198 52.583 53.050 -0.448 0.000 0.904 327 N CB 0.663 38.944 38.487 -0.344 0.000 1.165 327 N HN 0.343 nan 8.380 nan 0.000 0.513 328 D N 1.519 121.883 120.400 -0.061 0.000 2.264 328 D HA -0.153 4.487 4.640 0.001 0.000 0.208 328 D C 0.689 177.012 176.300 0.039 0.000 0.966 328 D CA 0.886 54.959 54.000 0.121 0.000 0.864 328 D CB 0.403 41.318 40.800 0.191 0.000 0.933 328 D HN 0.627 nan 8.370 nan 0.000 0.499 329 D N 0.061 120.450 120.400 -0.019 0.000 2.144 329 D HA -0.119 4.521 4.640 0.001 0.000 0.200 329 D C 1.893 178.178 176.300 -0.025 0.000 0.978 329 D CA 0.401 54.394 54.000 -0.012 0.000 0.833 329 D CB 0.062 40.849 40.800 -0.021 0.000 0.961 329 D HN 0.014 nan 8.370 nan 0.000 0.470 330 L N -0.579 120.594 121.223 -0.084 0.000 2.179 330 L HA 0.296 4.636 4.340 0.001 0.000 0.208 330 L C 0.753 177.605 176.870 -0.030 0.000 1.096 330 L CA 0.872 55.664 54.840 -0.080 0.000 0.779 330 L CB -0.199 41.766 42.059 -0.157 0.000 0.922 330 L HN 0.177 nan 8.230 nan 0.000 0.443 331 M N -1.982 117.616 119.600 -0.004 0.000 2.484 331 M HA 0.328 4.808 4.480 0.001 0.000 0.292 331 M C -1.455 175.045 176.300 0.333 0.000 1.123 331 M CA -0.112 55.280 55.300 0.153 0.000 0.910 331 M CB 1.785 34.508 32.600 0.206 0.000 1.782 331 M HN -0.156 nan 8.290 nan 0.000 0.512 332 T N 1.207 115.924 114.554 0.272 0.000 2.957 332 T HA 0.400 4.751 4.350 0.001 0.000 0.336 332 T C -1.789 172.997 174.700 0.143 0.000 1.462 332 T CA -0.370 61.888 62.100 0.262 0.000 1.073 332 T CB 1.883 70.873 68.868 0.203 0.000 1.319 332 T HN 0.688 nan 8.240 nan 0.000 0.485 333 S N 2.817 118.569 115.700 0.086 0.000 2.399 333 S HA 0.369 4.840 4.470 0.001 0.000 0.301 333 S C 1.396 176.017 174.600 0.036 0.000 1.093 333 S CA -0.645 57.580 58.200 0.042 0.000 1.077 333 S CB 0.116 63.315 63.200 -0.002 0.000 0.980 333 S HN 0.536 nan 8.310 nan 0.000 0.494 334 V N 5.355 125.292 119.914 0.039 0.000 2.427 334 V HA 0.024 4.144 4.120 0.001 0.000 0.248 334 V C 0.494 176.600 176.094 0.019 0.000 1.051 334 V CA 1.025 63.345 62.300 0.032 0.000 1.048 334 V CB -0.104 31.739 31.823 0.032 0.000 0.666 334 V HN 0.722 nan 8.190 nan 0.000 0.456 335 V N 0.815 120.738 119.914 0.014 0.000 2.488 335 V HA 0.290 4.410 4.120 0.001 0.000 0.293 335 V C -0.244 175.850 176.094 0.001 0.000 1.027 335 V CA -1.202 61.102 62.300 0.007 0.000 0.862 335 V CB 1.616 33.443 31.823 0.007 0.000 1.008 335 V HN 0.297 nan 8.190 nan 0.000 0.428 336 K N 4.155 124.551 120.400 -0.006 0.000 2.414 336 K HA 0.292 4.612 4.320 0.001 0.000 0.272 336 K C -2.305 174.287 176.600 -0.012 0.000 0.993 336 K CA -1.230 55.048 56.287 -0.014 0.000 0.964 336 K CB 0.224 32.710 32.500 -0.022 0.000 0.925 336 K HN 0.392 nan 8.250 nan 0.000 0.487 337 P HA -0.064 nan 4.420 nan 0.000 0.260 337 P C -1.354 175.939 177.300 -0.012 0.000 1.172 337 P CA 0.506 63.599 63.100 -0.012 0.000 0.760 337 P CB 0.561 32.252 31.700 -0.016 0.000 0.773 338 A N 2.543 125.358 122.820 -0.009 0.000 2.594 338 A HA 0.556 4.876 4.320 0.001 0.000 0.295 338 A C -0.319 177.260 177.584 -0.007 0.000 1.071 338 A CA -0.571 51.461 52.037 -0.008 0.000 0.685 338 A CB 1.141 20.137 19.000 -0.007 0.000 1.285 338 A HN 0.290 nan 8.150 nan 0.000 0.405 339 S N 2.175 117.871 115.700 -0.007 0.000 2.525 339 S HA 0.255 4.726 4.470 0.001 0.000 0.285 339 S C 0.995 175.592 174.600 -0.004 0.000 1.283 339 S CA -0.015 58.181 58.200 -0.006 0.000 1.072 339 S CB -0.365 62.831 63.200 -0.006 0.000 0.867 339 S HN 0.553 nan 8.310 nan 0.000 0.492 340 M N 0.000 119.598 119.600 -0.004 0.000 2.572 340 M HA 0.000 4.481 4.480 0.001 0.000 0.227 340 M CA 0.000 55.298 55.300 -0.003 0.000 0.988 340 M CB 0.000 32.599 32.600 -0.003 0.000 1.302 340 M HN 0.000 nan 8.290 nan 0.000 0.411