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 1a7j_1_A DATA FIRST_RESID 2 DATA SEQUENCE SKKHPIISVT GSSXXXTSTV KHTFDQIFRR EGVKAVSIEG DAFHRFNRAD DATA SEQUENCE MKAELDRRYA AGDATFSHFS YEANELKELE RVFREYGETG QGRTRTYVXX DATA SEQUENCE XXXXARTGVA PGNFTDWRDF DSDSHLLFYE GLHGAVVNSE VNIAGLADLK DATA SEQUENCE IGVVPVINLE WIQKIHRDRA TRGYTTEAVT DVILRRMHAY VHCIVPQFSQ DATA SEQUENCE TDINFQRVPV VDTSNPFIAR WIPTADESVV VIRFRNPRGI DFPYLTSMIH DATA SEQUENCE GSWMSRANSI VVPGNKLDLA MQLILTPLID RVVRESKV 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.634 174.600 0.056 0.000 1.055 2 S CA 0.000 58.241 58.200 0.068 0.000 1.107 2 S CB 0.000 63.234 63.200 0.057 0.000 0.593 3 K N 0.427 120.847 120.400 0.033 0.000 2.127 3 K HA -0.029 4.291 4.320 0.001 0.000 0.208 3 K C 1.754 178.345 176.600 -0.015 0.000 1.047 3 K CA 3.101 59.395 56.287 0.012 0.000 0.927 3 K CB -0.418 32.086 32.500 0.006 0.000 0.716 3 K HN 0.751 nan 8.250 nan 0.000 0.450 4 K N -0.597 119.781 120.400 -0.036 0.000 2.374 4 K HA 0.165 4.486 4.320 0.001 0.000 0.202 4 K C -0.374 175.970 176.600 -0.426 0.000 1.040 4 K CA 0.472 56.649 56.287 -0.185 0.000 1.085 4 K CB -0.060 32.327 32.500 -0.189 0.000 0.873 4 K HN 0.520 nan 8.250 nan 0.000 0.539 5 H N 0.561 119.624 119.070 -0.012 0.000 2.927 5 H HA 0.178 4.734 4.556 0.001 0.000 0.213 5 H C -2.945 172.493 175.328 0.184 0.000 1.363 5 H CA -1.442 54.616 56.048 0.016 0.000 1.369 5 H CB 1.171 30.810 29.762 -0.204 0.000 2.040 5 H HN 0.148 nan 8.280 nan 0.000 0.544 6 P HA -0.002 nan 4.420 nan 0.000 0.265 6 P C -0.087 177.228 177.300 0.025 0.000 1.193 6 P CA 0.427 63.585 63.100 0.097 0.000 0.765 6 P CB 1.269 33.004 31.700 0.059 0.000 0.823 7 I N 4.037 124.552 120.570 -0.093 0.000 2.339 7 I HA 0.379 4.550 4.170 0.001 0.000 0.290 7 I C 0.681 176.689 176.117 -0.182 0.000 0.994 7 I CA -0.889 60.232 61.300 -0.297 0.000 1.191 7 I CB 1.069 38.712 38.000 -0.593 0.000 1.343 7 I HN 0.139 nan 8.210 nan 0.000 0.458 8 I N 4.682 125.193 120.570 -0.098 0.000 2.385 8 I HA 0.296 4.466 4.170 0.001 0.000 0.294 8 I C 0.228 176.323 176.117 -0.037 0.000 0.988 8 I CA -0.096 61.216 61.300 0.021 0.000 1.265 8 I CB 1.746 39.854 38.000 0.180 0.000 1.388 8 I HN 0.522 nan 8.210 nan 0.000 0.480 9 S N 5.634 121.335 115.700 0.001 0.000 2.789 9 S HA 0.476 4.947 4.470 0.001 0.000 0.286 9 S C -0.879 173.767 174.600 0.076 0.000 1.153 9 S CA -0.538 57.691 58.200 0.049 0.000 1.084 9 S CB 0.881 64.140 63.200 0.098 0.000 1.036 9 S HN 0.283 nan 8.310 nan 0.000 0.484 10 V N 4.618 124.535 119.914 0.006 0.000 2.364 10 V HA 0.564 4.685 4.120 0.001 0.000 0.272 10 V C 0.646 176.824 176.094 0.141 0.000 1.036 10 V CA -0.383 61.958 62.300 0.067 0.000 0.880 10 V CB 1.187 33.005 31.823 -0.008 0.000 0.991 10 V HN 0.833 nan 8.190 nan 0.000 0.460 11 T N 3.098 117.768 114.554 0.193 0.000 2.887 11 T HA 0.675 5.025 4.350 0.001 0.000 0.288 11 T C 0.793 175.664 174.700 0.286 0.000 1.021 11 T CA 0.783 63.013 62.100 0.216 0.000 1.000 11 T CB 1.498 70.457 68.868 0.152 0.000 1.034 11 T HN 1.240 nan 8.240 nan 0.000 0.467 12 G N 2.405 111.360 108.800 0.259 0.000 2.376 12 G HA2 -0.174 3.787 3.960 0.001 0.000 0.208 12 G HA3 -0.174 3.787 3.960 0.001 0.000 0.208 12 G C 0.154 175.171 174.900 0.195 0.000 1.032 12 G CA 0.268 45.554 45.100 0.310 0.000 0.641 12 G HN 1.631 nan 8.290 nan 0.000 0.503 13 S N 0.210 115.998 115.700 0.145 0.000 2.429 13 S HA 0.875 5.345 4.470 0.001 0.000 0.302 13 S C -0.245 174.416 174.600 0.102 0.000 1.115 13 S CA 0.556 58.824 58.200 0.113 0.000 1.095 13 S CB 2.269 65.518 63.200 0.082 0.000 0.987 13 S HN 1.173 nan 8.310 nan 0.000 0.474 19 S N -0.487 115.238 115.700 0.042 0.000 3.844 19 S HA 0.218 4.689 4.470 0.001 0.000 0.115 19 S C 0.977 175.608 174.600 0.053 0.000 0.843 19 S CA 0.557 58.789 58.200 0.054 0.000 0.892 19 S CB -0.730 62.501 63.200 0.052 0.000 1.080 19 S HN 0.855 nan 8.310 nan 0.000 0.700 20 T N 0.766 115.341 114.554 0.035 0.000 2.848 20 T HA -0.122 4.229 4.350 0.001 0.000 0.269 20 T C 1.779 176.514 174.700 0.058 0.000 1.081 20 T CA 1.877 63.994 62.100 0.028 0.000 1.125 20 T CB -0.247 68.626 68.868 0.009 0.000 0.848 20 T HN 0.377 nan 8.240 nan 0.000 0.503 21 V N 0.679 120.643 119.914 0.084 0.000 2.591 21 V HA -0.035 4.085 4.120 0.001 0.000 0.249 21 V C 2.631 178.865 176.094 0.233 0.000 1.053 21 V CA 1.014 63.390 62.300 0.126 0.000 1.068 21 V CB -0.421 31.505 31.823 0.171 0.000 0.689 21 V HN 0.260 nan 8.190 nan 0.000 0.462 22 K N -0.101 120.444 120.400 0.242 0.000 2.026 22 K HA -0.192 4.129 4.320 0.001 0.000 0.208 22 K C 2.188 178.875 176.600 0.146 0.000 1.048 22 K CA 1.588 58.029 56.287 0.257 0.000 0.929 22 K CB -0.610 32.033 32.500 0.237 0.000 0.713 22 K HN 0.591 nan 8.250 nan 0.000 0.439 23 H N -0.084 118.993 119.070 0.013 0.000 2.390 23 H HA -0.110 4.447 4.556 0.001 0.000 0.298 23 H C 1.414 176.677 175.328 -0.109 0.000 1.106 23 H CA 1.804 57.829 56.048 -0.038 0.000 1.297 23 H CB 0.521 30.266 29.762 -0.028 0.000 1.375 23 H HN 0.218 nan 8.280 nan 0.000 0.509 24 T N 0.263 114.770 114.554 -0.079 0.000 2.701 24 T HA -0.144 4.207 4.350 0.001 0.000 0.263 24 T C 1.741 176.162 174.700 -0.465 0.000 1.040 24 T CA 1.324 63.259 62.100 -0.275 0.000 1.147 24 T CB -0.547 68.128 68.868 -0.321 0.000 0.865 24 T HN 0.191 nan 8.240 nan 0.000 0.426 25 F N 1.904 121.566 119.950 -0.480 0.000 2.134 25 F HA -0.074 4.454 4.527 0.001 0.000 0.299 25 F C 2.356 177.469 175.800 -1.146 0.000 1.097 25 F CA 0.951 58.374 58.000 -0.963 0.000 1.264 25 F CB -0.576 37.700 39.000 -1.206 0.000 1.001 25 F HN 0.074 nan 8.300 nan 0.000 0.479 26 D N 0.070 120.199 120.400 -0.451 0.000 2.126 26 D HA -0.239 4.402 4.640 0.001 0.000 0.190 26 D C 2.169 178.312 176.300 -0.262 0.000 1.001 26 D CA 1.468 55.321 54.000 -0.246 0.000 0.841 26 D CB -0.687 40.045 40.800 -0.113 0.000 0.949 26 D HN 0.353 nan 8.370 nan 0.000 0.446 27 Q N -0.437 119.171 119.800 -0.320 0.000 2.197 27 Q HA -0.141 4.199 4.340 0.001 0.000 0.207 27 Q C 2.282 178.146 176.000 -0.227 0.000 0.984 27 Q CA 0.891 56.531 55.803 -0.272 0.000 0.869 27 Q CB -0.007 28.556 28.738 -0.292 0.000 0.906 27 Q HN 0.403 nan 8.270 nan 0.000 0.426 28 I N -1.224 119.150 120.570 -0.327 0.000 2.494 28 I HA -0.138 4.033 4.170 0.001 0.000 0.250 28 I C 1.300 177.382 176.117 -0.058 0.000 1.112 28 I CA 0.310 61.466 61.300 -0.240 0.000 1.438 28 I CB -0.042 37.753 38.000 -0.341 0.000 1.111 28 I HN 0.083 nan 8.210 nan 0.000 0.431 29 F N 1.126 121.042 119.950 -0.058 0.000 2.269 29 F HA -0.112 4.416 4.527 0.001 0.000 0.301 29 F C 2.556 178.324 175.800 -0.054 0.000 1.082 29 F CA 1.026 58.995 58.000 -0.052 0.000 1.360 29 F CB -1.002 37.967 39.000 -0.053 0.000 1.041 29 F HN 0.021 nan 8.300 nan 0.000 0.512 30 R N 0.657 121.216 120.500 0.100 0.000 2.075 30 R HA -0.072 4.269 4.340 0.001 0.000 0.226 30 R C 2.358 178.663 176.300 0.009 0.000 1.114 30 R CA 0.877 56.999 56.100 0.038 0.000 0.972 30 R CB -0.214 30.081 30.300 -0.008 0.000 0.869 30 R HN 0.121 nan 8.270 nan 0.000 0.437 31 R N 0.260 120.750 120.500 -0.016 0.000 2.152 31 R HA -0.083 4.257 4.340 0.001 0.000 0.232 31 R C 0.893 177.188 176.300 -0.008 0.000 1.117 31 R CA 1.664 57.749 56.100 -0.024 0.000 0.981 31 R CB 0.244 30.515 30.300 -0.048 0.000 0.870 31 R HN 0.247 nan 8.270 nan 0.000 0.451 32 E N -1.910 118.297 120.200 0.012 0.000 2.562 32 E HA 0.167 4.517 4.350 0.001 0.000 0.214 32 E C 0.764 177.345 176.600 -0.031 0.000 0.979 32 E CA 0.622 57.022 56.400 -0.001 0.000 1.002 32 E CB 1.397 31.109 29.700 0.020 0.000 1.048 32 E HN 0.441 nan 8.360 nan 0.000 0.488 33 G N 1.568 110.360 108.800 -0.013 0.000 2.143 33 G HA2 -0.291 3.670 3.960 0.001 0.000 0.249 33 G HA3 -0.291 3.670 3.960 0.001 0.000 0.249 33 G C 0.462 175.299 174.900 -0.105 0.000 0.981 33 G CA 0.351 45.426 45.100 -0.042 0.000 0.665 33 G HN 0.184 nan 8.290 nan 0.000 0.528 34 V N 1.425 121.285 119.914 -0.090 0.000 2.390 34 V HA 0.287 4.408 4.120 0.001 0.000 0.260 34 V C 0.997 177.061 176.094 -0.051 0.000 1.043 34 V CA 0.077 62.276 62.300 -0.169 0.000 1.047 34 V CB 0.969 32.709 31.823 -0.137 0.000 1.066 34 V HN 0.388 nan 8.190 nan 0.000 0.481 35 K N 5.138 125.616 120.400 0.129 0.000 2.378 35 K HA 0.474 4.795 4.320 0.001 0.000 0.288 35 K C -0.108 176.477 176.600 -0.025 0.000 1.057 35 K CA 0.274 56.618 56.287 0.095 0.000 0.971 35 K CB 0.441 33.033 32.500 0.153 0.000 0.975 35 K HN 0.759 nan 8.250 nan 0.000 0.475 36 A N 4.248 127.004 122.820 -0.106 0.000 2.343 36 A HA 0.555 4.876 4.320 0.001 0.000 0.308 36 A C -0.735 176.795 177.584 -0.090 0.000 1.092 36 A CA -0.711 51.194 52.037 -0.220 0.000 0.751 36 A CB 0.920 19.595 19.000 -0.542 0.000 1.203 36 A HN 0.638 nan 8.150 nan 0.000 0.452 37 V N 1.122 120.953 119.914 -0.137 0.000 2.863 37 V HA 0.922 5.042 4.120 0.001 0.000 0.307 37 V C 0.171 176.251 176.094 -0.023 0.000 1.061 37 V CA 0.125 62.363 62.300 -0.103 0.000 1.024 37 V CB 1.174 32.764 31.823 -0.388 0.000 1.049 37 V HN 1.507 nan 8.190 nan 0.000 0.471 38 S N 2.756 118.565 115.700 0.182 0.000 2.588 38 S HA 0.798 5.269 4.470 0.001 0.000 0.275 38 S C -1.024 173.796 174.600 0.366 0.000 1.130 38 S CA -0.853 57.517 58.200 0.284 0.000 0.855 38 S CB 1.776 65.188 63.200 0.353 0.000 1.116 38 S HN 0.834 nan 8.310 nan 0.000 0.472 39 I N 1.326 122.076 120.570 0.301 0.000 2.447 39 I HA 0.348 4.518 4.170 0.001 0.000 0.287 39 I C -0.204 175.938 176.117 0.040 0.000 1.023 39 I CA -0.418 61.063 61.300 0.302 0.000 1.083 39 I CB 1.920 40.212 38.000 0.488 0.000 1.245 39 I HN 0.715 nan 8.210 nan 0.000 0.434 40 E N 4.182 124.420 120.200 0.064 0.000 2.257 40 E HA 0.116 4.466 4.350 0.001 0.000 0.278 40 E C 1.040 177.610 176.600 -0.049 0.000 1.049 40 E CA -0.123 56.253 56.400 -0.040 0.000 0.876 40 E CB 1.606 31.322 29.700 0.027 0.000 1.035 40 E HN 0.874 nan 8.360 nan 0.000 0.419 41 G N 3.979 112.639 108.800 -0.234 0.000 2.498 41 G HA2 -0.249 3.712 3.960 0.001 0.000 0.219 41 G HA3 -0.249 3.712 3.960 0.001 0.000 0.219 41 G C 0.891 175.785 174.900 -0.010 0.000 1.119 41 G CA 0.380 45.413 45.100 -0.112 0.000 0.766 41 G HN 0.539 nan 8.290 nan 0.000 0.552 42 D N 1.184 121.531 120.400 -0.089 0.000 2.178 42 D HA -0.074 4.567 4.640 0.001 0.000 0.202 42 D C 2.715 178.911 176.300 -0.175 0.000 0.974 42 D CA 1.008 54.854 54.000 -0.257 0.000 0.841 42 D CB -0.135 40.704 40.800 0.065 0.000 0.953 42 D HN 0.355 nan 8.370 nan 0.000 0.478 43 A N 0.173 122.975 122.820 -0.030 0.000 2.186 43 A HA -0.136 4.185 4.320 0.001 0.000 0.219 43 A C 1.024 178.245 177.584 -0.605 0.000 1.159 43 A CA 0.836 52.722 52.037 -0.253 0.000 0.680 43 A CB -0.536 18.340 19.000 -0.206 0.000 0.787 43 A HN 0.137 nan 8.150 nan 0.000 0.467 44 F N -0.745 119.057 119.950 -0.247 0.000 2.805 44 F HA 0.240 4.767 4.527 0.001 0.000 0.317 44 F C 0.532 176.299 175.800 -0.054 0.000 1.146 44 F CA -0.822 57.081 58.000 -0.162 0.000 1.265 44 F CB -0.165 38.828 39.000 -0.011 0.000 0.992 44 F HN 0.220 nan 8.300 nan 0.000 0.511 45 H N -0.207 118.878 119.070 0.024 0.000 2.764 45 H HA 0.147 4.704 4.556 0.001 0.000 0.341 45 H C 1.479 176.804 175.328 -0.005 0.000 1.072 45 H CA -0.337 55.785 56.048 0.124 0.000 1.444 45 H CB 1.242 31.169 29.762 0.275 0.000 1.458 45 H HN 0.118 nan 8.280 nan 0.000 0.572 46 R N 2.236 122.750 120.500 0.022 0.000 2.096 46 R HA -0.061 4.280 4.340 0.001 0.000 0.235 46 R C -0.485 175.670 176.300 -0.242 0.000 1.127 46 R CA 1.216 57.115 56.100 -0.334 0.000 0.968 46 R CB 0.275 30.107 30.300 -0.779 0.000 0.861 46 R HN 0.347 nan 8.270 nan 0.000 0.440 47 F N 0.967 121.135 119.950 0.363 0.000 2.520 47 F HA 0.283 4.811 4.527 0.001 0.000 0.322 47 F C 0.025 175.842 175.800 0.028 0.000 1.103 47 F CA -1.895 56.249 58.000 0.240 0.000 0.926 47 F CB 0.863 39.944 39.000 0.135 0.000 1.154 47 F HN 0.027 nan 8.300 nan 0.000 0.453 48 N N 2.279 120.960 118.700 -0.031 0.000 2.288 48 N HA 0.089 4.830 4.740 0.001 0.000 0.237 48 N C 1.060 176.525 175.510 -0.075 0.000 1.311 48 N CA -0.401 52.394 53.050 -0.426 0.000 0.909 48 N CB 0.681 38.980 38.487 -0.312 0.000 1.167 48 N HN 0.727 nan 8.380 nan 0.000 0.476 49 R N -0.058 120.426 120.500 -0.028 0.000 2.094 49 R HA -0.198 4.142 4.340 0.001 0.000 0.239 49 R C 2.079 178.391 176.300 0.019 0.000 1.137 49 R CA 2.241 58.375 56.100 0.057 0.000 0.943 49 R CB -0.695 29.653 30.300 0.080 0.000 0.850 49 R HN 0.778 nan 8.270 nan 0.000 0.433 50 A N 0.939 123.758 122.820 -0.002 0.000 1.877 50 A HA -0.192 4.129 4.320 0.001 0.000 0.216 50 A C 1.693 179.245 177.584 -0.053 0.000 1.186 50 A CA 1.949 53.974 52.037 -0.021 0.000 0.620 50 A CB -0.583 18.407 19.000 -0.018 0.000 0.822 50 A HN 0.355 nan 8.150 nan 0.000 0.443 51 D N -1.058 119.313 120.400 -0.048 0.000 2.149 51 D HA -0.160 4.481 4.640 0.001 0.000 0.198 51 D C 1.835 177.934 176.300 -0.334 0.000 0.990 51 D CA 1.821 55.731 54.000 -0.150 0.000 0.839 51 D CB -0.266 40.536 40.800 0.004 0.000 0.948 51 D HN 0.518 nan 8.370 nan 0.000 0.460 52 M N 0.233 119.750 119.600 -0.139 0.000 2.193 52 M HA -0.036 4.444 4.480 0.001 0.000 0.265 52 M C 1.536 177.784 176.300 -0.088 0.000 1.071 52 M CA 1.235 56.475 55.300 -0.100 0.000 1.140 52 M CB 0.209 32.858 32.600 0.082 0.000 1.369 52 M HN -0.313 nan 8.290 nan 0.000 0.423 53 K N 0.565 120.930 120.400 -0.059 0.000 2.211 53 K HA -0.034 4.286 4.320 0.001 0.000 0.204 53 K C 1.960 178.517 176.600 -0.071 0.000 1.047 53 K CA 1.489 57.748 56.287 -0.046 0.000 0.935 53 K CB -0.720 31.764 32.500 -0.028 0.000 0.728 53 K HN 0.519 nan 8.250 nan 0.000 0.452 54 A N 0.931 123.683 122.820 -0.113 0.000 1.903 54 A HA -0.111 4.210 4.320 0.001 0.000 0.213 54 A C 2.098 179.574 177.584 -0.180 0.000 1.185 54 A CA 1.233 53.191 52.037 -0.133 0.000 0.628 54 A CB -0.257 18.658 19.000 -0.143 0.000 0.830 54 A HN 0.249 nan 8.150 nan 0.000 0.446 55 E N 0.113 120.146 120.200 -0.278 0.000 2.265 55 E HA -0.102 4.249 4.350 0.001 0.000 0.196 55 E C 1.578 178.058 176.600 -0.199 0.000 0.996 55 E CA 0.971 57.160 56.400 -0.353 0.000 0.832 55 E CB -0.361 28.985 29.700 -0.590 0.000 0.756 55 E HN 0.596 nan 8.360 nan 0.000 0.491 56 L N 0.035 121.217 121.223 -0.068 0.000 2.375 56 L HA 0.007 4.348 4.340 0.001 0.000 0.215 56 L C 1.592 178.446 176.870 -0.027 0.000 1.108 56 L CA 0.693 55.543 54.840 0.016 0.000 0.830 56 L CB 0.039 42.127 42.059 0.049 0.000 0.959 56 L HN 0.087 nan 8.230 nan 0.000 0.457 57 D N -0.236 120.130 120.400 -0.056 0.000 2.305 57 D HA -0.045 4.596 4.640 0.001 0.000 0.206 57 D C 2.108 178.371 176.300 -0.061 0.000 0.974 57 D CA 0.481 54.451 54.000 -0.051 0.000 0.871 57 D CB 0.317 41.087 40.800 -0.050 0.000 0.947 57 D HN 0.301 nan 8.370 nan 0.000 0.516 58 R N 0.820 121.267 120.500 -0.087 0.000 2.062 58 R HA -0.020 4.320 4.340 0.001 0.000 0.231 58 R C 2.326 178.576 176.300 -0.084 0.000 1.136 58 R CA 0.746 56.791 56.100 -0.092 0.000 0.948 58 R CB -0.026 30.198 30.300 -0.126 0.000 0.845 58 R HN 0.013 nan 8.270 nan 0.000 0.430 59 R N 0.205 120.646 120.500 -0.099 0.000 2.082 59 R HA -0.202 4.139 4.340 0.001 0.000 0.234 59 R C 2.592 178.866 176.300 -0.043 0.000 1.136 59 R CA 2.376 58.430 56.100 -0.077 0.000 0.935 59 R CB -1.593 28.670 30.300 -0.061 0.000 0.842 59 R HN 0.505 nan 8.270 nan 0.000 0.430 60 Y N 0.377 120.659 120.300 -0.030 0.000 2.651 60 Y HA 0.230 4.781 4.550 0.001 0.000 0.296 60 Y C 2.491 178.375 175.900 -0.027 0.000 1.150 60 Y CA 1.213 59.300 58.100 -0.022 0.000 1.348 60 Y CB -0.672 37.778 38.460 -0.016 0.000 0.983 60 Y HN 0.346 nan 8.280 nan 0.000 0.555 61 A N -0.156 122.643 122.820 -0.034 0.000 1.984 61 A HA 0.339 4.659 4.320 0.001 0.000 0.214 61 A C 2.492 180.058 177.584 -0.031 0.000 1.173 61 A CA 1.186 53.204 52.037 -0.032 0.000 0.673 61 A CB -0.810 18.168 19.000 -0.036 0.000 0.830 61 A HN 1.106 nan 8.150 nan 0.000 0.453 62 A N -1.423 121.376 122.820 -0.036 0.000 2.016 62 A HA 0.399 4.720 4.320 0.001 0.000 0.217 62 A C 1.621 179.189 177.584 -0.027 0.000 1.162 62 A CA 1.488 53.505 52.037 -0.033 0.000 0.662 62 A CB -0.511 18.464 19.000 -0.042 0.000 0.812 62 A HN 1.769 nan 8.150 nan 0.000 0.450 63 G N -1.014 107.770 108.800 -0.027 0.000 2.189 63 G HA2 -0.036 3.924 3.960 0.001 0.000 0.113 63 G HA3 -0.036 3.924 3.960 0.001 0.000 0.113 63 G C -0.507 174.376 174.900 -0.028 0.000 1.038 63 G CA 0.145 45.231 45.100 -0.023 0.000 0.704 63 G HN 0.394 nan 8.290 nan 0.000 0.490 64 D N 0.576 120.959 120.400 -0.029 0.000 2.456 64 D HA 0.611 5.251 4.640 0.001 0.000 0.287 64 D C 0.768 177.056 176.300 -0.021 0.000 1.186 64 D CA 0.386 54.368 54.000 -0.030 0.000 0.916 64 D CB 0.303 41.089 40.800 -0.024 0.000 1.029 64 D HN 0.510 nan 8.370 nan 0.000 0.498 65 A N 2.515 125.302 122.820 -0.056 0.000 3.197 65 A HA 0.340 4.661 4.320 0.001 0.000 0.263 65 A C 1.181 178.699 177.584 -0.110 0.000 1.524 65 A CA -0.050 51.960 52.037 -0.046 0.000 1.176 65 A CB -0.499 18.483 19.000 -0.030 0.000 1.096 65 A HN 0.434 nan 8.150 nan 0.000 0.655 66 T N -4.379 110.143 114.554 -0.052 0.000 3.130 66 T HA 0.280 4.630 4.350 0.001 0.000 0.288 66 T C -0.129 174.661 174.700 0.151 0.000 0.936 66 T CA -0.236 61.848 62.100 -0.027 0.000 0.897 66 T CB -0.440 68.358 68.868 -0.117 0.000 1.178 66 T HN 0.160 nan 8.240 nan 0.000 0.543 67 F N 4.113 124.066 119.950 0.005 0.000 2.410 67 F HA 0.668 5.196 4.527 0.001 0.000 0.348 67 F C 0.314 176.119 175.800 0.009 0.000 1.106 67 F CA -0.412 57.600 58.000 0.020 0.000 1.163 67 F CB 1.157 40.155 39.000 -0.002 0.000 1.129 67 F HN 0.425 nan 8.300 nan 0.000 0.516 68 S N 2.590 117.845 115.700 -0.742 0.000 2.661 68 S HA 0.249 4.719 4.470 0.001 0.000 0.268 68 S C 0.224 174.430 174.600 -0.657 0.000 1.162 68 S CA -0.813 57.020 58.200 -0.611 0.000 0.817 68 S CB 0.893 63.938 63.200 -0.259 0.000 1.141 68 S HN 0.697 nan 8.310 nan 0.000 0.477 69 H N -0.579 118.231 119.070 -0.433 0.000 2.560 69 H HA 0.117 4.674 4.556 0.001 0.000 0.283 69 H C 0.575 175.911 175.328 0.012 0.000 1.028 69 H CA 1.582 57.438 56.048 -0.320 0.000 1.221 69 H CB -0.161 29.390 29.762 -0.352 0.000 1.363 69 H HN 0.440 nan 8.280 nan 0.000 0.594 70 F N 0.184 120.196 119.950 0.104 0.000 2.387 70 F HA 0.033 4.561 4.527 0.001 0.000 0.294 70 F C 1.417 177.296 175.800 0.132 0.000 1.093 70 F CA -0.017 58.079 58.000 0.160 0.000 1.420 70 F CB -0.463 38.609 39.000 0.120 0.000 1.086 70 F HN -0.164 nan 8.300 nan 0.000 0.531 71 S N 0.426 116.222 115.700 0.159 0.000 2.566 71 S HA -0.074 4.396 4.470 0.001 0.000 0.280 71 S C 0.688 175.347 174.600 0.099 0.000 1.343 71 S CA -0.405 57.818 58.200 0.038 0.000 1.036 71 S CB 0.205 63.429 63.200 0.041 0.000 0.866 71 S HN 0.156 nan 8.310 nan 0.000 0.526 72 Y N 1.033 121.402 120.300 0.115 0.000 2.274 72 Y HA -0.084 4.467 4.550 0.001 0.000 0.290 72 Y C 2.145 178.068 175.900 0.039 0.000 1.145 72 Y CA 0.950 59.046 58.100 -0.007 0.000 1.203 72 Y CB -0.956 37.502 38.460 -0.003 0.000 0.984 72 Y HN 0.653 nan 8.280 nan 0.000 0.533 73 E N 0.057 120.443 120.200 0.310 0.000 2.268 73 E HA -0.044 4.307 4.350 0.001 0.000 0.195 73 E C 1.814 178.610 176.600 0.327 0.000 0.995 73 E CA 0.954 57.535 56.400 0.303 0.000 0.836 73 E CB -0.261 29.664 29.700 0.375 0.000 0.763 73 E HN 0.367 nan 8.360 nan 0.000 0.491 74 A N 0.650 123.671 122.820 0.335 0.000 2.370 74 A HA 0.122 4.442 4.320 0.001 0.000 0.238 74 A C 0.005 177.659 177.584 0.116 0.000 1.289 74 A CA -0.232 51.966 52.037 0.268 0.000 0.885 74 A CB -0.086 18.923 19.000 0.015 0.000 0.961 74 A HN 0.037 nan 8.150 nan 0.000 0.499 75 N N 0.286 119.033 118.700 0.078 0.000 2.287 75 N HA 0.135 4.875 4.740 0.001 0.000 0.289 75 N C -1.275 174.254 175.510 0.032 0.000 1.066 75 N CA -0.531 52.570 53.050 0.084 0.000 0.841 75 N CB 1.314 39.826 38.487 0.041 0.000 1.599 75 N HN 0.039 nan 8.380 nan 0.000 0.476 76 E N 2.481 122.730 120.200 0.082 0.000 2.323 76 E HA 0.043 4.394 4.350 0.001 0.000 0.313 76 E C 1.242 177.894 176.600 0.087 0.000 1.236 76 E CA -0.016 56.446 56.400 0.103 0.000 1.333 76 E CB -0.228 29.595 29.700 0.205 0.000 1.138 76 E HN 0.496 nan 8.360 nan 0.000 0.492 77 L N 0.716 121.920 121.223 -0.031 0.000 2.027 77 L HA -0.228 4.112 4.340 0.001 0.000 0.206 77 L C 2.499 179.271 176.870 -0.162 0.000 1.074 77 L CA 1.992 56.750 54.840 -0.137 0.000 0.745 77 L CB -0.387 41.559 42.059 -0.187 0.000 0.898 77 L HN 0.292 nan 8.230 nan 0.000 0.433 78 K N -0.651 119.682 120.400 -0.112 0.000 2.288 78 K HA -0.126 4.194 4.320 0.001 0.000 0.201 78 K C 1.824 178.371 176.600 -0.089 0.000 1.048 78 K CA 0.827 57.047 56.287 -0.111 0.000 0.956 78 K CB -0.357 32.090 32.500 -0.088 0.000 0.746 78 K HN 0.246 nan 8.250 nan 0.000 0.461 79 E N 0.113 120.292 120.200 -0.036 0.000 2.077 79 E HA -0.118 4.233 4.350 0.001 0.000 0.193 79 E C 2.033 178.627 176.600 -0.010 0.000 0.989 79 E CA 1.338 57.744 56.400 0.010 0.000 0.800 79 E CB -0.107 29.661 29.700 0.114 0.000 0.746 79 E HN 0.430 nan 8.360 nan 0.000 0.452 80 L N 1.660 122.774 121.223 -0.181 0.000 2.083 80 L HA -0.165 4.175 4.340 0.001 0.000 0.209 80 L C 2.302 178.842 176.870 -0.551 0.000 1.083 80 L CA 2.118 56.551 54.840 -0.678 0.000 0.752 80 L CB -0.465 41.032 42.059 -0.937 0.000 0.899 80 L HN 0.102 nan 8.230 nan 0.000 0.433 81 E N -0.474 119.516 120.200 -0.349 0.000 2.072 81 E HA -0.269 4.081 4.350 0.001 0.000 0.191 81 E C 2.324 178.887 176.600 -0.062 0.000 0.985 81 E CA 1.620 57.899 56.400 -0.203 0.000 0.801 81 E CB -0.045 29.564 29.700 -0.152 0.000 0.750 81 E HN 0.497 nan 8.360 nan 0.000 0.452 82 R N 0.648 121.111 120.500 -0.063 0.000 2.081 82 R HA -0.079 4.261 4.340 0.001 0.000 0.235 82 R C 2.419 178.744 176.300 0.042 0.000 1.131 82 R CA 1.646 57.734 56.100 -0.019 0.000 0.960 82 R CB -1.539 28.732 30.300 -0.048 0.000 0.856 82 R HN 0.161 nan 8.270 nan 0.000 0.436 83 V N -0.122 119.829 119.914 0.063 0.000 2.427 83 V HA -0.107 4.014 4.120 0.001 0.000 0.248 83 V C 2.375 178.695 176.094 0.378 0.000 1.051 83 V CA 1.359 63.776 62.300 0.196 0.000 1.048 83 V CB -0.675 31.281 31.823 0.222 0.000 0.666 83 V HN 0.489 nan 8.190 nan 0.000 0.456 84 F N 0.732 120.693 119.950 0.019 0.000 2.134 84 F HA -0.094 4.434 4.527 0.001 0.000 0.299 84 F C 2.542 178.373 175.800 0.050 0.000 1.097 84 F CA 1.421 59.435 58.000 0.023 0.000 1.264 84 F CB -0.903 38.049 39.000 -0.079 0.000 1.001 84 F HN 0.043 nan 8.300 nan 0.000 0.479 85 R N 0.167 120.788 120.500 0.202 0.000 2.096 85 R HA -0.217 4.124 4.340 0.001 0.000 0.240 85 R C 2.194 178.535 176.300 0.069 0.000 1.139 85 R CA 1.979 58.136 56.100 0.095 0.000 0.952 85 R CB -0.348 29.983 30.300 0.051 0.000 0.854 85 R HN 0.269 nan 8.270 nan 0.000 0.436 86 E N -1.400 118.857 120.200 0.094 0.000 2.107 86 E HA -0.193 4.157 4.350 0.001 0.000 0.191 86 E C 1.582 178.189 176.600 0.011 0.000 0.982 86 E CA 0.905 57.334 56.400 0.050 0.000 0.809 86 E CB -0.100 29.646 29.700 0.076 0.000 0.756 86 E HN 0.348 nan 8.360 nan 0.000 0.459 87 Y N 0.509 120.818 120.300 0.015 0.000 2.097 87 Y HA -0.182 4.369 4.550 0.001 0.000 0.282 87 Y C 2.154 177.929 175.900 -0.208 0.000 1.152 87 Y CA 2.055 60.105 58.100 -0.084 0.000 1.136 87 Y CB -0.781 37.647 38.460 -0.053 0.000 0.975 87 Y HN 0.108 nan 8.280 nan 0.000 0.498 88 G N -0.529 108.279 108.800 0.014 0.000 2.513 88 G HA2 -0.330 3.630 3.960 0.001 0.000 0.219 88 G HA3 -0.330 3.630 3.960 0.001 0.000 0.219 88 G C 1.469 176.305 174.900 -0.107 0.000 1.160 88 G CA 1.543 46.645 45.100 0.004 0.000 0.767 88 G HN 0.526 nan 8.290 nan 0.000 0.571 89 E N -1.270 118.826 120.200 -0.173 0.000 2.216 89 E HA 0.073 4.424 4.350 0.001 0.000 0.192 89 E C 2.532 178.984 176.600 -0.246 0.000 0.973 89 E CA 1.215 57.540 56.400 -0.125 0.000 0.851 89 E CB 0.349 30.009 29.700 -0.066 0.000 0.804 89 E HN 0.583 nan 8.360 nan 0.000 0.477 90 T N -4.971 109.306 114.554 -0.462 0.000 3.010 90 T HA 0.262 4.613 4.350 0.001 0.000 0.253 90 T C 1.445 175.789 174.700 -0.593 0.000 0.939 90 T CA 0.482 62.352 62.100 -0.383 0.000 0.910 90 T CB 0.930 69.682 68.868 -0.193 0.000 1.226 90 T HN 0.183 nan 8.240 nan 0.000 0.508 91 G N 1.909 110.173 108.800 -0.893 0.000 2.136 91 G HA2 -0.185 3.775 3.960 0.001 0.000 0.242 91 G HA3 -0.185 3.775 3.960 0.001 0.000 0.242 91 G C -0.306 174.384 174.900 -0.350 0.000 0.989 91 G CA 0.304 44.832 45.100 -0.954 0.000 0.682 91 G HN 0.947 nan 8.290 nan 0.000 0.522 92 Q N -0.733 118.993 119.800 -0.123 0.000 2.297 92 Q HA 0.886 5.226 4.340 0.001 0.000 0.269 92 Q C 0.470 176.681 176.000 0.352 0.000 1.051 92 Q CA -0.510 55.383 55.803 0.149 0.000 0.869 92 Q CB 2.261 31.041 28.738 0.070 0.000 1.346 92 Q HN 1.352 nan 8.270 nan 0.000 0.457 93 G N -0.232 108.828 108.800 0.434 0.000 2.335 93 G HA2 0.490 4.451 3.960 0.001 0.000 0.291 93 G HA3 0.490 4.451 3.960 0.001 0.000 0.291 93 G C -1.587 173.138 174.900 -0.292 0.000 1.261 93 G CA -1.091 44.101 45.100 0.153 0.000 0.871 93 G HN 0.478 nan 8.290 nan 0.000 0.491 94 R N -1.139 119.112 120.500 -0.414 0.000 2.919 94 R HA 0.890 5.230 4.340 0.001 0.000 0.260 94 R C -0.974 175.163 176.300 -0.271 0.000 1.067 94 R CA -0.675 55.223 56.100 -0.336 0.000 1.003 94 R CB 2.186 32.367 30.300 -0.199 0.000 1.192 94 R HN 0.620 nan 8.270 nan 0.000 0.488 95 T N -0.003 114.559 114.554 0.015 0.000 2.885 95 T HA 0.443 4.794 4.350 0.001 0.000 0.322 95 T C -0.836 173.841 174.700 -0.038 0.000 1.387 95 T CA -0.942 61.235 62.100 0.129 0.000 1.041 95 T CB 2.235 71.156 68.868 0.088 0.000 1.287 95 T HN 0.376 nan 8.240 nan 0.000 0.491 96 R N 0.537 120.781 120.500 -0.425 0.000 2.705 96 R HA 0.842 5.183 4.340 0.001 0.000 0.246 96 R C 0.031 176.211 176.300 -0.199 0.000 1.142 96 R CA -0.579 55.205 56.100 -0.527 0.000 1.114 96 R CB 1.035 30.742 30.300 -0.987 0.000 1.256 96 R HN 0.856 nan 8.270 nan 0.000 0.536 97 T N -2.116 112.370 114.554 -0.113 0.000 2.907 97 T HA 0.447 4.798 4.350 0.001 0.000 0.292 97 T C -0.936 173.845 174.700 0.135 0.000 1.043 97 T CA -0.518 61.588 62.100 0.011 0.000 1.003 97 T CB 1.672 70.554 68.868 0.023 0.000 1.084 97 T HN 0.620 nan 8.240 nan 0.000 0.483 98 Y N 2.506 122.812 120.300 0.011 0.000 2.457 98 Y HA 0.603 5.154 4.550 0.001 0.000 0.092 98 Y C 1.002 176.906 175.900 0.007 0.000 0.946 98 Y CA 0.238 58.370 58.100 0.053 0.000 1.804 98 Y CB -0.021 38.549 38.460 0.183 0.000 1.119 98 Y HN 0.803 nan 8.280 nan 0.000 0.206 107 R N 0.643 121.144 120.500 0.001 0.000 4.326 107 R HA -0.006 4.335 4.340 0.001 0.000 0.141 107 R C 0.788 177.094 176.300 0.011 0.000 0.356 107 R CA 1.535 57.639 56.100 0.006 0.000 0.851 107 R CB -1.017 29.288 30.300 0.009 0.000 1.039 107 R HN 0.689 nan 8.270 nan 0.000 0.246 108 T N -1.337 113.223 114.554 0.011 0.000 3.328 108 T HA 0.394 4.745 4.350 0.001 0.000 0.305 108 T C 1.213 175.921 174.700 0.013 0.000 0.939 108 T CA -0.136 61.973 62.100 0.014 0.000 0.950 108 T CB 1.140 70.017 68.868 0.016 0.000 1.182 108 T HN 0.801 nan 8.240 nan 0.000 0.545 109 G N 1.142 109.948 108.800 0.010 0.000 2.349 109 G HA2 -0.277 3.683 3.960 0.001 0.000 0.213 109 G HA3 -0.277 3.683 3.960 0.001 0.000 0.213 109 G C 0.658 175.561 174.900 0.006 0.000 1.044 109 G CA 0.179 45.285 45.100 0.009 0.000 0.633 109 G HN 1.306 nan 8.290 nan 0.000 0.506 110 V N -0.249 119.669 119.914 0.007 0.000 0.681 110 V HA 0.108 4.228 4.120 0.001 0.000 0.092 110 V C 1.991 178.085 176.094 0.001 0.000 0.932 110 V CA 3.464 65.765 62.300 0.001 0.000 3.129 110 V CB -1.815 30.003 31.823 -0.009 0.000 0.278 110 V HN 2.886 nan 8.190 nan 0.000 0.234 111 A N -0.190 122.625 122.820 -0.008 0.000 1.563 111 A HA 0.132 4.453 4.320 0.001 0.000 0.268 111 A C -1.444 176.121 177.584 -0.031 0.000 1.078 111 A CA 0.192 52.221 52.037 -0.013 0.000 0.560 111 A CB -1.593 17.405 19.000 -0.003 0.000 1.588 111 A HN 1.326 nan 8.150 nan 0.000 0.222 112 P HA 0.249 nan 4.420 nan 0.000 0.252 112 P C 1.200 178.469 177.300 -0.051 0.000 1.147 112 P CA 2.240 65.294 63.100 -0.078 0.000 0.779 112 P CB -0.190 31.474 31.700 -0.061 0.000 0.733 113 G N 1.513 110.277 108.800 -0.060 0.000 2.154 113 G HA2 -0.167 3.793 3.960 0.001 0.000 0.186 113 G HA3 -0.167 3.793 3.960 0.001 0.000 0.186 113 G C -0.030 174.935 174.900 0.108 0.000 1.000 113 G CA -0.544 44.594 45.100 0.063 0.000 0.664 113 G HN 0.619 nan 8.290 nan 0.000 0.513 114 N N -0.644 118.115 118.700 0.097 0.000 2.284 114 N HA 0.647 5.387 4.740 0.001 0.000 0.289 114 N C -1.026 174.523 175.510 0.065 0.000 1.179 114 N CA -0.537 52.501 53.050 -0.020 0.000 0.774 114 N CB 1.152 39.644 38.487 0.009 0.000 1.548 114 N HN -0.092 nan 8.380 nan 0.000 0.473 115 F N 0.928 120.922 119.950 0.073 0.000 2.438 115 F HA 0.179 4.707 4.527 0.001 0.000 0.356 115 F C 1.797 177.551 175.800 -0.078 0.000 1.099 115 F CA -0.124 57.855 58.000 -0.035 0.000 1.185 115 F CB 0.614 39.473 39.000 -0.236 0.000 1.115 115 F HN 0.229 nan 8.300 nan 0.000 0.526 116 T N 1.798 116.419 114.554 0.112 0.000 2.589 116 T HA 0.304 4.654 4.350 0.001 0.000 0.342 116 T C 0.059 174.704 174.700 -0.092 0.000 1.044 116 T CA 0.217 62.322 62.100 0.008 0.000 1.020 116 T CB 0.131 68.997 68.868 -0.004 0.000 1.070 116 T HN 0.757 nan 8.240 nan 0.000 0.524 117 D N -0.664 119.691 120.400 -0.075 0.000 2.229 117 D HA 0.412 5.053 4.640 0.001 0.000 0.249 117 D C -0.422 175.834 176.300 -0.072 0.000 1.027 117 D CA -0.658 53.293 54.000 -0.082 0.000 0.923 117 D CB 0.316 41.126 40.800 0.016 0.000 1.174 117 D HN 0.669 nan 8.370 nan 0.000 0.443 118 W N 0.453 121.707 121.300 -0.078 0.000 2.193 118 W HA 0.413 5.074 4.660 0.001 0.000 0.338 118 W C 1.122 177.593 176.519 -0.080 0.000 1.310 118 W CA -0.238 57.038 57.345 -0.116 0.000 1.243 118 W CB 0.646 30.021 29.460 -0.142 0.000 1.165 118 W HN 0.438 nan 8.180 nan 0.000 0.566 119 R N 1.873 122.471 120.500 0.164 0.000 2.664 119 R HA 0.284 4.625 4.340 0.001 0.000 0.286 119 R C -0.718 175.607 176.300 0.042 0.000 0.967 119 R CA -1.232 54.921 56.100 0.088 0.000 0.933 119 R CB 1.055 31.402 30.300 0.078 0.000 1.146 119 R HN 0.272 nan 8.270 nan 0.000 0.468 120 D N 0.930 121.362 120.400 0.053 0.000 2.362 120 D HA 0.068 4.709 4.640 0.001 0.000 0.242 120 D C -0.431 175.953 176.300 0.140 0.000 1.132 120 D CA 0.246 54.279 54.000 0.056 0.000 0.907 120 D CB 0.455 41.297 40.800 0.069 0.000 1.195 120 D HN 0.118 nan 8.370 nan 0.000 0.429 121 F N 2.027 122.040 119.950 0.105 0.000 2.456 121 F HA 0.047 4.575 4.527 0.001 0.000 0.358 121 F C 1.394 177.252 175.800 0.096 0.000 1.095 121 F CA -0.546 57.530 58.000 0.127 0.000 1.216 121 F CB 0.228 39.328 39.000 0.167 0.000 1.125 121 F HN 0.159 nan 8.300 nan 0.000 0.549 122 D N 1.573 122.186 120.400 0.356 0.000 2.307 122 D HA -0.013 4.627 4.640 0.001 0.000 0.234 122 D C -0.313 176.058 176.300 0.118 0.000 1.308 122 D CA 0.643 54.753 54.000 0.183 0.000 0.886 122 D CB 0.514 41.400 40.800 0.144 0.000 1.202 122 D HN 0.347 nan 8.370 nan 0.000 0.479 123 S N -1.377 114.363 115.700 0.067 0.000 2.566 123 S HA 0.494 4.965 4.470 0.001 0.000 0.298 123 S C 0.330 174.930 174.600 -0.001 0.000 1.083 123 S CA 0.047 58.264 58.200 0.028 0.000 0.978 123 S CB 1.886 65.101 63.200 0.026 0.000 1.073 123 S HN 0.643 nan 8.310 nan 0.000 0.491 124 D N -0.127 120.253 120.400 -0.034 0.000 3.091 124 D HA -0.156 4.485 4.640 0.001 0.000 0.216 124 D C 0.095 176.317 176.300 -0.130 0.000 1.129 124 D CA 0.848 54.799 54.000 -0.081 0.000 0.913 124 D CB -2.239 38.525 40.800 -0.059 0.000 1.101 124 D HN 0.516 nan 8.370 nan 0.000 0.426 125 S N -1.340 114.316 115.700 -0.073 0.000 2.549 125 S HA 0.473 4.944 4.470 0.001 0.000 0.279 125 S C 0.909 175.464 174.600 -0.075 0.000 1.321 125 S CA 0.102 58.282 58.200 -0.035 0.000 1.054 125 S CB 1.043 64.284 63.200 0.067 0.000 0.899 125 S HN 0.598 nan 8.310 nan 0.000 0.497 126 H N 0.968 120.034 119.070 -0.005 0.000 2.448 126 H HA 0.275 4.831 4.556 0.001 0.000 0.292 126 H C 0.188 175.524 175.328 0.013 0.000 1.035 126 H CA 0.790 56.822 56.048 -0.027 0.000 1.349 126 H CB 0.128 29.840 29.762 -0.082 0.000 1.425 126 H HN 0.503 nan 8.280 nan 0.000 0.539 127 L N -2.642 118.625 121.223 0.073 0.000 2.622 127 L HA 0.401 4.742 4.340 0.001 0.000 0.258 127 L C -1.571 175.100 176.870 -0.331 0.000 0.996 127 L CA -1.512 53.314 54.840 -0.024 0.000 0.858 127 L CB 1.497 43.484 42.059 -0.119 0.000 1.449 127 L HN -0.198 nan 8.230 nan 0.000 0.411 128 L N 1.209 121.960 121.223 -0.787 0.000 2.343 128 L HA 0.763 5.103 4.340 0.001 0.000 0.275 128 L C -1.226 175.466 176.870 -0.297 0.000 1.056 128 L CA -0.044 54.289 54.840 -0.845 0.000 0.804 128 L CB 1.441 42.647 42.059 -1.422 0.000 1.203 128 L HN 0.682 nan 8.230 nan 0.000 0.440 129 F N 4.678 124.470 119.950 -0.263 0.000 2.518 129 F HA 0.465 4.993 4.527 0.001 0.000 0.323 129 F C -1.690 174.143 175.800 0.055 0.000 1.129 129 F CA -0.663 57.272 58.000 -0.108 0.000 0.920 129 F CB 1.271 40.247 39.000 -0.039 0.000 1.160 129 F HN 0.534 nan 8.300 nan 0.000 0.440 130 Y N 5.255 125.183 120.300 -0.620 0.000 2.393 130 Y HA 0.508 5.059 4.550 0.001 0.000 0.341 130 Y C -1.198 174.247 175.900 -0.758 0.000 0.988 130 Y CA -0.682 57.170 58.100 -0.413 0.000 1.078 130 Y CB 1.399 39.892 38.460 0.055 0.000 1.203 130 Y HN 0.712 nan 8.280 nan 0.000 0.453 131 E N 4.654 124.198 120.200 -1.094 0.000 2.216 131 E HA 0.651 5.002 4.350 0.001 0.000 0.260 131 E C -0.838 175.294 176.600 -0.781 0.000 0.880 131 E CA -0.523 55.433 56.400 -0.740 0.000 0.765 131 E CB 1.144 30.612 29.700 -0.387 0.000 1.174 131 E HN 1.015 nan 8.360 nan 0.000 0.417 132 G N 2.306 110.869 108.800 -0.396 0.000 2.428 132 G HA2 0.133 4.094 3.960 0.001 0.000 0.305 132 G HA3 0.133 4.094 3.960 0.001 0.000 0.305 132 G C -0.574 174.423 174.900 0.162 0.000 1.260 132 G CA -0.686 44.361 45.100 -0.088 0.000 0.853 132 G HN 0.311 nan 8.290 nan 0.000 0.480 133 L N 0.070 121.412 121.223 0.198 0.000 2.591 133 L HA 0.347 4.688 4.340 0.001 0.000 0.228 133 L C 1.034 177.790 176.870 -0.190 0.000 1.133 133 L CA 0.646 55.516 54.840 0.051 0.000 0.880 133 L CB -1.367 40.730 42.059 0.062 0.000 1.033 133 L HN 0.585 nan 8.230 nan 0.000 0.450 134 H N -1.939 117.268 119.070 0.228 0.000 2.790 134 H HA 0.348 4.904 4.556 0.001 0.000 0.232 134 H C 1.524 176.763 175.328 -0.148 0.000 1.313 134 H CA 0.061 56.148 56.048 0.065 0.000 1.011 134 H CB 0.435 30.243 29.762 0.077 0.000 2.105 134 H HN 0.075 nan 8.280 nan 0.000 0.580 135 G N 0.069 108.878 108.800 0.015 0.000 3.088 135 G HA2 0.257 4.218 3.960 0.001 0.000 0.212 135 G HA3 0.257 4.218 3.960 0.001 0.000 0.212 135 G C 0.828 175.689 174.900 -0.065 0.000 1.173 135 G CA 0.532 45.511 45.100 -0.203 0.000 0.779 135 G HN 0.427 nan 8.290 nan 0.000 0.540 136 A N -0.218 122.570 122.820 -0.053 0.000 2.524 136 A HA 0.517 4.838 4.320 0.001 0.000 0.267 136 A C 0.102 177.651 177.584 -0.059 0.000 0.881 136 A CA -0.217 51.793 52.037 -0.044 0.000 1.077 136 A CB 0.429 19.409 19.000 -0.034 0.000 1.220 136 A HN 0.075 nan 8.150 nan 0.000 0.488 137 V N 1.328 121.215 119.914 -0.045 0.000 2.557 137 V HA 0.147 4.267 4.120 0.001 0.000 0.301 137 V C 0.062 176.112 176.094 -0.074 0.000 1.026 137 V CA 0.612 62.902 62.300 -0.016 0.000 1.137 137 V CB 0.866 32.686 31.823 -0.005 0.000 0.917 137 V HN 0.279 nan 8.190 nan 0.000 0.484 138 V N 6.433 126.314 119.914 -0.056 0.000 2.444 138 V HA 0.549 4.670 4.120 0.001 0.000 0.294 138 V C -0.046 175.999 176.094 -0.081 0.000 1.022 138 V CA -0.600 61.655 62.300 -0.074 0.000 0.850 138 V CB 1.282 33.080 31.823 -0.042 0.000 0.992 138 V HN 1.111 nan 8.190 nan 0.000 0.426 139 N N 1.693 120.300 118.700 -0.155 0.000 3.204 139 N HA 0.307 5.048 4.740 0.001 0.000 0.285 139 N C 0.552 175.984 175.510 -0.131 0.000 1.536 139 N CA -0.349 52.606 53.050 -0.159 0.000 0.832 139 N CB 1.573 39.814 38.487 -0.410 0.000 1.645 139 N HN 0.188 nan 8.380 nan 0.000 0.586 140 S N -0.530 115.113 115.700 -0.095 0.000 2.447 140 S HA -0.068 4.403 4.470 0.001 0.000 0.233 140 S C 0.830 175.386 174.600 -0.073 0.000 1.006 140 S CA 1.054 59.219 58.200 -0.058 0.000 0.957 140 S CB -0.423 62.762 63.200 -0.024 0.000 0.773 140 S HN 0.587 nan 8.310 nan 0.000 0.507 141 E N -0.056 120.077 120.200 -0.113 0.000 2.244 141 E HA 0.284 4.635 4.350 0.001 0.000 0.196 141 E C -0.087 176.442 176.600 -0.118 0.000 0.939 141 E CA 0.108 56.445 56.400 -0.104 0.000 0.884 141 E CB 0.521 30.157 29.700 -0.107 0.000 0.850 141 E HN 0.123 nan 8.360 nan 0.000 0.481 142 V N 1.457 121.272 119.914 -0.165 0.000 2.789 142 V HA 0.357 4.478 4.120 0.001 0.000 0.311 142 V C -1.560 174.443 176.094 -0.150 0.000 1.073 142 V CA -0.898 61.304 62.300 -0.163 0.000 0.921 142 V CB 2.029 33.724 31.823 -0.214 0.000 1.009 142 V HN 0.105 nan 8.190 nan 0.000 0.426 143 N N 5.422 124.057 118.700 -0.108 0.000 2.696 143 N HA 0.409 5.149 4.740 0.001 0.000 0.246 143 N C 0.271 175.741 175.510 -0.067 0.000 1.057 143 N CA -0.339 52.663 53.050 -0.081 0.000 0.867 143 N CB 1.091 39.548 38.487 -0.050 0.000 1.141 143 N HN 0.633 nan 8.380 nan 0.000 0.517 144 I N 1.155 121.671 120.570 -0.091 0.000 3.228 144 I HA 0.036 4.207 4.170 0.001 0.000 0.279 144 I C 1.988 178.109 176.117 0.006 0.000 1.221 144 I CA 0.290 61.545 61.300 -0.076 0.000 1.458 144 I CB 0.028 37.897 38.000 -0.219 0.000 1.105 144 I HN 0.453 nan 8.210 nan 0.000 0.445 145 A N 1.324 124.135 122.820 -0.015 0.000 1.933 145 A HA -0.102 4.218 4.320 0.001 0.000 0.218 145 A C 2.333 179.930 177.584 0.022 0.000 1.175 145 A CA 1.817 53.858 52.037 0.007 0.000 0.628 145 A CB -1.227 17.767 19.000 -0.009 0.000 0.814 145 A HN 0.431 nan 8.150 nan 0.000 0.444 146 G N -0.925 107.883 108.800 0.014 0.000 2.625 146 G HA2 0.083 4.043 3.960 0.001 0.000 0.214 146 G HA3 0.083 4.043 3.960 0.001 0.000 0.214 146 G C 1.112 176.026 174.900 0.023 0.000 1.132 146 G CA 0.682 45.791 45.100 0.014 0.000 0.782 146 G HN 0.450 nan 8.290 nan 0.000 0.538 147 L N -0.017 121.232 121.223 0.043 0.000 2.728 147 L HA 0.443 4.784 4.340 0.001 0.000 0.238 147 L C 0.904 177.753 176.870 -0.035 0.000 1.143 147 L CA -0.287 54.573 54.840 0.034 0.000 0.937 147 L CB 0.471 42.589 42.059 0.098 0.000 1.225 147 L HN 0.177 nan 8.230 nan 0.000 0.507 148 A N -0.502 122.300 122.820 -0.030 0.000 2.318 148 A HA 0.423 4.744 4.320 0.001 0.000 0.317 148 A C -0.302 177.267 177.584 -0.024 0.000 1.159 148 A CA -0.490 51.495 52.037 -0.086 0.000 0.799 148 A CB 0.781 19.742 19.000 -0.064 0.000 1.194 148 A HN 0.163 nan 8.150 nan 0.000 0.479 149 D N 0.529 120.917 120.400 -0.020 0.000 2.323 149 D HA 0.187 4.828 4.640 0.001 0.000 0.209 149 D C -0.188 176.139 176.300 0.045 0.000 0.973 149 D CA 0.819 54.830 54.000 0.018 0.000 0.874 149 D CB 0.251 41.066 40.800 0.025 0.000 0.930 149 D HN 0.276 nan 8.370 nan 0.000 0.521 150 L N 0.419 121.672 121.223 0.051 0.000 2.476 150 L HA 0.373 4.713 4.340 0.001 0.000 0.269 150 L C -1.597 175.328 176.870 0.092 0.000 0.965 150 L CA -0.662 54.233 54.840 0.092 0.000 0.845 150 L CB 1.682 43.822 42.059 0.136 0.000 1.259 150 L HN -0.317 nan 8.230 nan 0.000 0.403 151 K N 6.152 126.612 120.400 0.100 0.000 2.450 151 K HA 0.651 4.971 4.320 0.001 0.000 0.257 151 K C -1.222 175.464 176.600 0.144 0.000 0.953 151 K CA -0.468 55.883 56.287 0.107 0.000 0.844 151 K CB 1.894 34.441 32.500 0.079 0.000 1.103 151 K HN 0.422 nan 8.250 nan 0.000 0.429 152 I N 1.126 121.807 120.570 0.185 0.000 2.460 152 I HA 0.398 4.569 4.170 0.001 0.000 0.298 152 I C 0.475 176.739 176.117 0.246 0.000 0.989 152 I CA -0.483 60.964 61.300 0.245 0.000 1.173 152 I CB 2.094 40.288 38.000 0.324 0.000 1.338 152 I HN 0.601 nan 8.210 nan 0.000 0.456 153 G N 4.466 113.433 108.800 0.277 0.000 2.478 153 G HA2 0.623 4.583 3.960 0.001 0.000 0.317 153 G HA3 0.623 4.583 3.960 0.001 0.000 0.317 153 G C -1.240 173.796 174.900 0.228 0.000 1.259 153 G CA -0.419 44.856 45.100 0.292 0.000 0.933 153 G HN 0.350 nan 8.290 nan 0.000 0.478 154 V N 2.828 122.842 119.914 0.166 0.000 2.326 154 V HA 0.534 4.654 4.120 0.001 0.000 0.281 154 V C -0.278 175.819 176.094 0.005 0.000 1.015 154 V CA -0.673 61.682 62.300 0.092 0.000 0.823 154 V CB 1.006 32.868 31.823 0.065 0.000 1.009 154 V HN 0.631 nan 8.190 nan 0.000 0.436 155 V N 5.363 125.212 119.914 -0.107 0.000 2.709 155 V HA 0.661 4.782 4.120 0.001 0.000 0.308 155 V C -2.566 173.438 176.094 -0.151 0.000 1.062 155 V CA -1.945 60.212 62.300 -0.238 0.000 0.901 155 V CB 2.628 34.034 31.823 -0.696 0.000 1.003 155 V HN 0.624 nan 8.190 nan 0.000 0.425 156 P HA 0.423 nan 4.420 nan 0.000 0.285 156 P C -0.397 176.828 177.300 -0.126 0.000 1.269 156 P CA -0.496 62.548 63.100 -0.093 0.000 0.844 156 P CB 1.847 33.514 31.700 -0.056 0.000 1.094 157 V N -0.070 119.761 119.914 -0.138 0.000 2.740 157 V HA 0.047 4.167 4.120 0.001 0.000 0.303 157 V C 1.968 177.921 176.094 -0.235 0.000 1.054 157 V CA 0.065 62.265 62.300 -0.167 0.000 1.106 157 V CB -0.744 30.983 31.823 -0.160 0.000 0.957 157 V HN 0.456 nan 8.190 nan 0.000 0.486 158 I N 2.385 122.776 120.570 -0.300 0.000 2.145 158 I HA -0.286 3.884 4.170 0.001 0.000 0.244 158 I C 2.394 178.035 176.117 -0.793 0.000 1.075 158 I CA 2.579 63.562 61.300 -0.527 0.000 1.332 158 I CB -0.587 37.065 38.000 -0.580 0.000 1.033 158 I HN 0.822 nan 8.210 nan 0.000 0.410 159 N N 0.696 118.982 118.700 -0.691 0.000 2.069 159 N HA -0.265 4.476 4.740 0.001 0.000 0.196 159 N C 1.647 176.948 175.510 -0.349 0.000 1.024 159 N CA 1.545 54.248 53.050 -0.579 0.000 0.869 159 N CB -0.372 37.905 38.487 -0.350 0.000 1.035 159 N HN 0.252 nan 8.380 nan 0.000 0.434 160 L N 0.701 121.772 121.223 -0.253 0.000 2.313 160 L HA 0.049 4.390 4.340 0.001 0.000 0.214 160 L C 1.953 178.776 176.870 -0.079 0.000 1.119 160 L CA 1.403 56.154 54.840 -0.147 0.000 0.809 160 L CB -0.327 41.657 42.059 -0.124 0.000 0.933 160 L HN 0.160 nan 8.230 nan 0.000 0.449 161 E N -0.646 119.500 120.200 -0.090 0.000 2.072 161 E HA -0.218 4.133 4.350 0.001 0.000 0.191 161 E C 1.887 178.597 176.600 0.183 0.000 0.985 161 E CA 1.428 57.855 56.400 0.046 0.000 0.801 161 E CB -0.235 29.490 29.700 0.041 0.000 0.750 161 E HN 0.574 nan 8.360 nan 0.000 0.452 162 W N 0.936 122.157 121.300 -0.132 0.000 2.333 162 W HA -0.121 4.540 4.660 0.001 0.000 0.316 162 W C 2.401 178.830 176.519 -0.150 0.000 1.215 162 W CA 0.381 57.624 57.345 -0.170 0.000 1.278 162 W CB -1.356 27.915 29.460 -0.316 0.000 1.154 162 W HN 0.093 nan 8.180 nan 0.000 0.486 163 I N 0.214 120.839 120.570 0.091 0.000 2.163 163 I HA -0.349 3.821 4.170 0.001 0.000 0.243 163 I C 2.563 178.711 176.117 0.052 0.000 1.085 163 I CA 1.662 62.975 61.300 0.021 0.000 1.347 163 I CB -0.810 37.138 38.000 -0.086 0.000 1.044 163 I HN 0.038 nan 8.210 nan 0.000 0.408 164 Q N 0.189 120.013 119.800 0.041 0.000 2.170 164 Q HA -0.276 4.065 4.340 0.001 0.000 0.203 164 Q C 2.121 178.193 176.000 0.120 0.000 0.976 164 Q CA 1.574 57.415 55.803 0.063 0.000 0.858 164 Q CB -0.000 28.772 28.738 0.058 0.000 0.907 164 Q HN 0.265 nan 8.270 nan 0.000 0.433 165 K N 0.704 121.179 120.400 0.125 0.000 2.128 165 K HA -0.015 4.306 4.320 0.001 0.000 0.202 165 K C 1.543 178.201 176.600 0.098 0.000 1.050 165 K CA 0.847 57.198 56.287 0.107 0.000 0.966 165 K CB -0.119 32.439 32.500 0.097 0.000 0.759 165 K HN 0.074 nan 8.250 nan 0.000 0.454 166 I N 0.763 121.398 120.570 0.108 0.000 2.454 166 I HA -0.234 3.936 4.170 0.001 0.000 0.254 166 I C 1.603 177.778 176.117 0.097 0.000 1.156 166 I CA 1.173 62.530 61.300 0.095 0.000 1.433 166 I CB -0.228 37.833 38.000 0.102 0.000 1.082 166 I HN 0.282 nan 8.210 nan 0.000 0.432 167 H N 0.154 119.247 119.070 0.038 0.000 2.428 167 H HA 0.023 4.580 4.556 0.001 0.000 0.296 167 H C 2.219 177.571 175.328 0.040 0.000 1.062 167 H CA 1.116 57.192 56.048 0.047 0.000 1.350 167 H CB 0.010 29.808 29.762 0.060 0.000 1.403 167 H HN 0.142 nan 8.280 nan 0.000 0.533 168 R N -0.094 120.481 120.500 0.124 0.000 2.189 168 R HA -0.068 4.273 4.340 0.001 0.000 0.223 168 R C 0.586 176.907 176.300 0.035 0.000 1.092 168 R CA 1.285 57.427 56.100 0.071 0.000 0.989 168 R CB 0.236 30.578 30.300 0.069 0.000 0.876 168 R HN 0.256 nan 8.270 nan 0.000 0.457 169 D N -0.762 119.653 120.400 0.025 0.000 2.369 169 D HA 0.034 4.674 4.640 0.001 0.000 0.211 169 D C 0.906 177.198 176.300 -0.013 0.000 1.077 169 D CA 0.338 54.343 54.000 0.008 0.000 0.842 169 D CB 0.404 41.211 40.800 0.012 0.000 0.947 169 D HN -0.055 nan 8.370 nan 0.000 0.509 170 R N -0.066 120.410 120.500 -0.040 0.000 2.468 170 R HA 0.384 4.725 4.340 0.001 0.000 0.280 170 R C 0.522 176.789 176.300 -0.055 0.000 0.963 170 R CA 0.101 56.163 56.100 -0.064 0.000 1.083 170 R CB 0.506 30.728 30.300 -0.129 0.000 1.200 170 R HN -0.042 nan 8.270 nan 0.000 0.541 171 A N -0.514 122.288 122.820 -0.031 0.000 2.610 171 A HA 0.419 4.740 4.320 0.001 0.000 0.291 171 A C 0.140 177.719 177.584 -0.009 0.000 1.116 171 A CA 0.534 52.560 52.037 -0.018 0.000 0.963 171 A CB 0.695 19.692 19.000 -0.005 0.000 1.220 171 A HN 0.240 nan 8.150 nan 0.000 0.530 172 T N -1.352 113.197 114.554 -0.008 0.000 4.001 172 T HA 0.546 4.896 4.350 0.001 0.000 0.230 172 T C 0.462 175.160 174.700 -0.003 0.000 0.576 172 T CA 0.699 62.797 62.100 -0.004 0.000 0.893 172 T CB -0.540 68.328 68.868 0.001 0.000 1.284 172 T HN 0.845 nan 8.240 nan 0.000 0.491 173 R N 1.182 121.678 120.500 -0.007 0.000 2.060 173 R HA 0.909 5.249 4.340 0.001 0.000 0.206 173 R C 1.875 178.172 176.300 -0.005 0.000 1.226 173 R CA 1.634 57.729 56.100 -0.007 0.000 1.002 173 R CB -1.125 29.169 30.300 -0.009 0.000 0.791 173 R HN 2.679 nan 8.270 nan 0.000 0.489 174 G N -4.691 104.106 108.800 -0.006 0.000 2.662 174 G HA2 0.370 4.331 3.960 0.001 0.000 0.686 174 G HA3 0.370 4.331 3.960 0.001 0.000 0.686 174 G C 0.165 175.060 174.900 -0.009 0.000 1.271 174 G CA 0.066 45.162 45.100 -0.007 0.000 0.816 174 G HN 1.977 nan 8.290 nan 0.000 0.608 175 Y N 0.602 120.896 120.300 -0.010 0.000 2.603 175 Y HA 0.493 5.044 4.550 0.001 0.000 0.341 175 Y C 2.021 177.913 175.900 -0.012 0.000 1.272 175 Y CA 1.192 59.286 58.100 -0.011 0.000 1.891 175 Y CB -1.230 37.224 38.460 -0.011 0.000 1.910 175 Y HN 1.561 nan 8.280 nan 0.000 0.432 176 T N -2.916 111.630 114.554 -0.012 0.000 2.894 176 T HA -0.029 4.322 4.350 0.001 0.000 0.258 176 T C 1.661 176.352 174.700 -0.015 0.000 1.043 176 T CA 2.200 64.292 62.100 -0.013 0.000 1.141 176 T CB -0.858 68.003 68.868 -0.012 0.000 0.873 176 T HN 1.927 nan 8.240 nan 0.000 0.449 177 T N -1.368 113.177 114.554 -0.015 0.000 8.466 177 T HA -0.265 4.086 4.350 0.001 0.000 0.319 177 T C -0.089 174.600 174.700 -0.019 0.000 2.022 177 T CA 1.444 63.534 62.100 -0.017 0.000 3.147 177 T CB -2.417 66.441 68.868 -0.016 0.000 2.153 177 T HN 0.723 nan 8.240 nan 0.000 1.109 178 E N 1.513 121.702 120.200 -0.019 0.000 2.174 178 E HA 0.662 5.012 4.350 0.001 0.000 0.282 178 E C 0.457 177.043 176.600 -0.024 0.000 0.992 178 E CA -0.031 56.356 56.400 -0.022 0.000 0.803 178 E CB 1.471 31.159 29.700 -0.020 0.000 1.090 178 E HN 0.688 nan 8.360 nan 0.000 0.396 179 A N 2.500 125.301 122.820 -0.032 0.000 2.271 179 A HA 0.206 4.527 4.320 0.001 0.000 0.288 179 A C 1.314 178.876 177.584 -0.037 0.000 1.094 179 A CA -0.459 51.557 52.037 -0.036 0.000 0.828 179 A CB 0.553 19.522 19.000 -0.052 0.000 1.091 179 A HN 0.560 nan 8.150 nan 0.000 0.493 180 V N -0.769 119.135 119.914 -0.018 0.000 2.568 180 V HA -0.214 3.907 4.120 0.001 0.000 0.253 180 V C 2.096 178.187 176.094 -0.004 0.000 1.072 180 V CA 2.568 64.881 62.300 0.022 0.000 1.084 180 V CB -2.322 29.569 31.823 0.113 0.000 0.676 180 V HN 0.985 nan 8.190 nan 0.000 0.469 181 T N -1.969 112.510 114.554 -0.124 0.000 2.821 181 T HA -0.192 4.158 4.350 0.001 0.000 0.267 181 T C 1.658 176.269 174.700 -0.149 0.000 1.046 181 T CA 1.659 63.606 62.100 -0.255 0.000 1.139 181 T CB -0.500 68.159 68.868 -0.347 0.000 0.871 181 T HN 0.540 nan 8.240 nan 0.000 0.454 182 D N 0.512 120.856 120.400 -0.094 0.000 2.249 182 D HA 0.077 4.718 4.640 0.001 0.000 0.205 182 D C 2.121 178.398 176.300 -0.038 0.000 0.962 182 D CA 0.424 54.391 54.000 -0.055 0.000 0.860 182 D CB 0.223 40.998 40.800 -0.040 0.000 0.955 182 D HN 0.235 nan 8.370 nan 0.000 0.505 183 V N 1.406 121.292 119.914 -0.047 0.000 2.591 183 V HA -0.135 3.985 4.120 0.001 0.000 0.249 183 V C 2.259 178.311 176.094 -0.071 0.000 1.053 183 V CA 0.689 62.962 62.300 -0.045 0.000 1.068 183 V CB 0.131 31.931 31.823 -0.038 0.000 0.689 183 V HN 0.164 nan 8.190 nan 0.000 0.462 184 I N -0.555 119.941 120.570 -0.123 0.000 2.333 184 I HA -0.085 4.085 4.170 0.001 0.000 0.246 184 I C 2.195 178.185 176.117 -0.211 0.000 1.106 184 I CA 1.553 62.689 61.300 -0.274 0.000 1.411 184 I CB -0.670 37.054 38.000 -0.459 0.000 1.082 184 I HN 0.253 nan 8.210 nan 0.000 0.420 185 L N 0.101 121.247 121.223 -0.128 0.000 2.056 185 L HA -0.155 4.186 4.340 0.001 0.000 0.207 185 L C 2.672 179.614 176.870 0.121 0.000 1.078 185 L CA 1.088 55.917 54.840 -0.019 0.000 0.749 185 L CB -0.634 41.423 42.059 -0.003 0.000 0.901 185 L HN 0.175 nan 8.230 nan 0.000 0.433 186 R N 0.503 121.076 120.500 0.123 0.000 2.200 186 R HA -0.150 4.190 4.340 0.001 0.000 0.234 186 R C 2.161 178.600 176.300 0.231 0.000 1.127 186 R CA 1.263 57.481 56.100 0.197 0.000 0.989 186 R CB -0.019 30.328 30.300 0.078 0.000 0.869 186 R HN 0.335 nan 8.270 nan 0.000 0.459 187 R N -0.814 119.782 120.500 0.161 0.000 2.246 187 R HA 0.095 4.435 4.340 0.001 0.000 0.199 187 R C 1.833 178.359 176.300 0.378 0.000 0.984 187 R CA 0.215 56.459 56.100 0.240 0.000 1.015 187 R CB 0.131 30.521 30.300 0.150 0.000 0.930 187 R HN 0.173 nan 8.270 nan 0.000 0.475 188 M N -0.088 119.652 119.600 0.234 0.000 2.374 188 M HA -0.097 4.383 4.480 0.001 0.000 0.264 188 M C 1.629 178.005 176.300 0.126 0.000 1.067 188 M CA 1.517 56.928 55.300 0.183 0.000 1.103 188 M CB -0.744 31.875 32.600 0.031 0.000 1.402 188 M HN 0.197 nan 8.290 nan 0.000 0.444 189 H N -0.587 118.616 119.070 0.222 0.000 2.307 189 H HA 0.102 4.659 4.556 0.001 0.000 0.303 189 H C 1.823 177.320 175.328 0.281 0.000 1.073 189 H CA 1.759 57.940 56.048 0.222 0.000 1.338 189 H CB -0.006 29.888 29.762 0.220 0.000 1.389 189 H HN 0.353 nan 8.280 nan 0.000 0.503 190 A N 0.327 123.378 122.820 0.385 0.000 2.169 190 A HA -0.100 4.220 4.320 0.001 0.000 0.212 190 A C 2.069 179.752 177.584 0.164 0.000 1.153 190 A CA 0.359 52.556 52.037 0.267 0.000 0.756 190 A CB -0.547 18.600 19.000 0.246 0.000 0.813 190 A HN 0.435 nan 8.150 nan 0.000 0.471 191 Y N 0.528 120.894 120.300 0.110 0.000 2.153 191 Y HA -0.126 4.425 4.550 0.001 0.000 0.289 191 Y C 2.371 178.204 175.900 -0.113 0.000 1.127 191 Y CA 2.238 60.267 58.100 -0.118 0.000 1.131 191 Y CB -0.238 38.238 38.460 0.027 0.000 0.995 191 Y HN 0.194 nan 8.280 nan 0.000 0.505 192 V N -1.308 118.598 119.914 -0.013 0.000 2.809 192 V HA -0.184 3.937 4.120 0.001 0.000 0.256 192 V C 1.535 177.509 176.094 -0.201 0.000 1.080 192 V CA 2.360 64.569 62.300 -0.152 0.000 1.102 192 V CB -0.933 30.819 31.823 -0.117 0.000 0.705 192 V HN 0.542 nan 8.190 nan 0.000 0.475 193 H N -1.209 117.819 119.070 -0.070 0.000 2.465 193 H HA 0.139 4.695 4.556 0.001 0.000 0.289 193 H C 2.038 177.265 175.328 -0.168 0.000 1.022 193 H CA 1.693 57.695 56.048 -0.076 0.000 1.340 193 H CB 0.256 30.002 29.762 -0.026 0.000 1.437 193 H HN 0.579 nan 8.280 nan 0.000 0.539 194 C N -0.707 118.497 119.300 -0.160 0.000 2.937 194 C HA 0.202 4.662 4.460 0.001 0.000 0.426 194 C C 2.135 176.961 174.990 -0.274 0.000 1.321 194 C CA -0.460 58.383 59.018 -0.292 0.000 2.082 194 C CB 0.254 27.673 27.740 -0.536 0.000 2.834 194 C HN 0.430 nan 8.230 nan 0.000 0.593 195 I N 1.144 121.432 120.570 -0.471 0.000 2.368 195 I HA -0.017 4.154 4.170 0.001 0.000 0.238 195 I C 2.546 178.234 176.117 -0.714 0.000 1.076 195 I CA 1.154 62.057 61.300 -0.662 0.000 1.397 195 I CB -1.586 35.868 38.000 -0.911 0.000 1.141 195 I HN 0.048 nan 8.210 nan 0.000 0.430 196 V N 2.627 122.168 119.914 -0.622 0.000 2.277 196 V HA -0.231 3.889 4.120 0.001 0.000 0.253 196 V C -0.321 175.589 176.094 -0.306 0.000 1.067 196 V CA 2.539 64.648 62.300 -0.318 0.000 1.047 196 V CB -1.917 29.774 31.823 -0.220 0.000 0.649 196 V HN 0.265 nan 8.190 nan 0.000 0.447 197 P HA -0.145 nan 4.420 nan 0.000 0.222 197 P C 1.605 178.757 177.300 -0.247 0.000 1.147 197 P CA 1.148 64.144 63.100 -0.173 0.000 0.790 197 P CB -0.107 31.540 31.700 -0.088 0.000 0.780 198 Q N -1.661 117.852 119.800 -0.479 0.000 2.291 198 Q HA -0.078 4.262 4.340 0.001 0.000 0.205 198 Q C 0.862 176.583 176.000 -0.465 0.000 0.970 198 Q CA 0.956 56.464 55.803 -0.492 0.000 0.876 198 Q CB -0.426 27.930 28.738 -0.636 0.000 0.935 198 Q HN 0.318 nan 8.270 nan 0.000 0.455 199 F N -0.478 119.444 119.950 -0.046 0.000 2.769 199 F HA 0.074 4.602 4.527 0.001 0.000 0.304 199 F C 1.339 177.127 175.800 -0.020 0.000 1.158 199 F CA 0.125 58.107 58.000 -0.031 0.000 1.398 199 F CB 0.264 39.236 39.000 -0.046 0.000 1.094 199 F HN -0.121 nan 8.300 nan 0.000 0.553 200 S N -1.355 114.364 115.700 0.032 0.000 2.559 200 S HA 0.050 4.520 4.470 0.001 0.000 0.226 200 S C 1.729 176.340 174.600 0.018 0.000 1.000 200 S CA -0.151 58.069 58.200 0.034 0.000 0.948 200 S CB 0.223 63.433 63.200 0.016 0.000 0.870 200 S HN 0.207 nan 8.310 nan 0.000 0.497 201 Q N 1.870 121.668 119.800 -0.003 0.000 2.402 201 Q HA 0.123 4.464 4.340 0.001 0.000 0.206 201 Q C 0.931 176.949 176.000 0.030 0.000 0.919 201 Q CA 0.533 56.337 55.803 0.002 0.000 0.923 201 Q CB -0.453 28.269 28.738 -0.026 0.000 1.048 201 Q HN 0.657 nan 8.270 nan 0.000 0.515 202 T N -0.919 113.668 114.554 0.055 0.000 2.868 202 T HA 0.179 4.529 4.350 0.001 0.000 0.292 202 T C 0.670 175.413 174.700 0.071 0.000 1.028 202 T CA -0.501 61.649 62.100 0.083 0.000 1.059 202 T CB 1.371 70.322 68.868 0.139 0.000 0.991 202 T HN -0.057 nan 8.240 nan 0.000 0.531 203 D N 0.101 120.545 120.400 0.074 0.000 2.216 203 D HA 0.168 4.809 4.640 0.001 0.000 0.208 203 D C 0.523 176.830 176.300 0.012 0.000 0.960 203 D CA 0.937 54.975 54.000 0.062 0.000 0.861 203 D CB 0.416 41.264 40.800 0.081 0.000 0.985 203 D HN 0.503 nan 8.370 nan 0.000 0.493 204 I N 1.568 122.128 120.570 -0.016 0.000 2.534 204 I HA 0.189 4.359 4.170 0.001 0.000 0.288 204 I C -0.845 175.212 176.117 -0.099 0.000 1.077 204 I CA -0.757 60.418 61.300 -0.207 0.000 1.051 204 I CB 2.101 39.898 38.000 -0.338 0.000 1.234 204 I HN -0.283 nan 8.210 nan 0.000 0.425 205 N N 5.424 124.009 118.700 -0.192 0.000 2.430 205 N HA 0.497 5.237 4.740 0.001 0.000 0.292 205 N C -1.241 174.117 175.510 -0.253 0.000 1.051 205 N CA -0.267 52.736 53.050 -0.079 0.000 0.917 205 N CB 1.675 40.125 38.487 -0.062 0.000 1.164 205 N HN 0.282 nan 8.380 nan 0.000 0.484 206 F N 0.846 120.738 119.950 -0.097 0.000 2.361 206 F HA 0.291 4.818 4.527 0.001 0.000 0.364 206 F C 0.787 176.516 175.800 -0.117 0.000 1.117 206 F CA -0.638 57.304 58.000 -0.098 0.000 1.071 206 F CB 1.235 40.198 39.000 -0.062 0.000 1.188 206 F HN 0.165 nan 8.300 nan 0.000 0.464 207 Q N 3.979 123.770 119.800 -0.015 0.000 2.333 207 Q HA 0.386 4.726 4.340 0.001 0.000 0.265 207 Q C -0.532 175.433 176.000 -0.057 0.000 0.989 207 Q CA -1.067 54.690 55.803 -0.076 0.000 0.842 207 Q CB 1.239 29.900 28.738 -0.129 0.000 1.262 207 Q HN 0.632 nan 8.270 nan 0.000 0.451 208 R N 3.024 123.492 120.500 -0.053 0.000 2.210 208 R HA 0.342 4.683 4.340 0.001 0.000 0.338 208 R C -1.417 174.842 176.300 -0.067 0.000 1.062 208 R CA -0.142 55.932 56.100 -0.043 0.000 0.902 208 R CB 0.553 30.835 30.300 -0.030 0.000 1.050 208 R HN 0.344 nan 8.270 nan 0.000 0.461 209 V N 7.141 127.017 119.914 -0.064 0.000 2.407 209 V HA 0.419 4.540 4.120 0.001 0.000 0.291 209 V C -2.269 173.789 176.094 -0.061 0.000 1.018 209 V CA -2.319 59.938 62.300 -0.072 0.000 0.842 209 V CB 1.606 33.388 31.823 -0.068 0.000 0.996 209 V HN 0.789 nan 8.190 nan 0.000 0.426 210 P HA 0.230 nan 4.420 nan 0.000 0.279 210 P C 0.053 177.318 177.300 -0.059 0.000 1.239 210 P CA -0.090 62.967 63.100 -0.073 0.000 0.789 210 P CB 1.545 33.184 31.700 -0.103 0.000 0.933 211 V N 3.960 123.848 119.914 -0.043 0.000 3.039 211 V HA 0.118 4.239 4.120 0.001 0.000 0.369 211 V C 0.190 176.256 176.094 -0.047 0.000 1.344 211 V CA -0.125 62.158 62.300 -0.028 0.000 1.270 211 V CB -0.353 31.473 31.823 0.006 0.000 1.284 211 V HN 0.358 nan 8.190 nan 0.000 0.518 212 V N -2.422 117.445 119.914 -0.078 0.000 3.164 212 V HA 0.682 4.802 4.120 0.001 0.000 0.313 212 V C -0.349 175.680 176.094 -0.108 0.000 1.188 212 V CA -1.025 61.215 62.300 -0.099 0.000 1.058 212 V CB 1.864 33.599 31.823 -0.147 0.000 1.110 212 V HN 0.195 nan 8.190 nan 0.000 0.453 213 D N 1.759 122.093 120.400 -0.110 0.000 2.344 213 D HA 0.301 4.942 4.640 0.001 0.000 0.253 213 D C 0.841 177.075 176.300 -0.110 0.000 1.255 213 D CA 0.657 54.602 54.000 -0.092 0.000 0.894 213 D CB 0.905 41.662 40.800 -0.073 0.000 1.067 213 D HN 1.006 nan 8.370 nan 0.000 0.492 214 T N -0.163 114.328 114.554 -0.105 0.000 3.275 214 T HA 0.116 4.467 4.350 0.001 0.000 0.265 214 T C 1.238 175.885 174.700 -0.088 0.000 0.978 214 T CA -0.057 61.974 62.100 -0.115 0.000 0.923 214 T CB -0.311 68.471 68.868 -0.143 0.000 1.126 214 T HN 0.156 nan 8.240 nan 0.000 0.538 215 S N 0.584 116.253 115.700 -0.053 0.000 2.470 215 S HA 0.083 4.553 4.470 0.001 0.000 0.225 215 S C 0.835 175.455 174.600 0.034 0.000 1.006 215 S CA -0.140 58.047 58.200 -0.021 0.000 0.934 215 S CB -0.375 62.818 63.200 -0.011 0.000 0.778 215 S HN 0.530 nan 8.310 nan 0.000 0.517 216 N N 1.694 120.423 118.700 0.048 0.000 2.623 216 N HA 0.425 5.166 4.740 0.001 0.000 0.256 216 N C -2.784 172.772 175.510 0.077 0.000 1.045 216 N CA -2.286 50.845 53.050 0.135 0.000 0.863 216 N CB 1.696 40.278 38.487 0.159 0.000 1.182 216 N HN -0.135 nan 8.380 nan 0.000 0.523 217 P HA 0.047 nan 4.420 nan 0.000 0.228 217 P C 0.424 177.584 177.300 -0.233 0.000 1.151 217 P CA 0.879 63.882 63.100 -0.161 0.000 0.770 217 P CB 0.011 31.617 31.700 -0.156 0.000 0.786 218 F N -0.853 119.174 119.950 0.128 0.000 2.569 218 F HA 0.150 4.678 4.527 0.001 0.000 0.295 218 F C 1.686 177.530 175.800 0.074 0.000 1.115 218 F CA 0.414 58.465 58.000 0.084 0.000 1.450 218 F CB -0.592 38.434 39.000 0.044 0.000 1.107 218 F HN -0.140 nan 8.300 nan 0.000 0.563 219 I N -2.006 118.683 120.570 0.199 0.000 3.816 219 I HA 0.537 4.707 4.170 0.001 0.000 0.334 219 I C 0.380 176.563 176.117 0.110 0.000 1.551 219 I CA -0.615 60.770 61.300 0.141 0.000 1.153 219 I CB -0.382 37.687 38.000 0.115 0.000 1.197 219 I HN -0.110 nan 8.210 nan 0.000 0.439 220 A N 1.391 124.276 122.820 0.109 0.000 2.396 220 A HA 0.346 4.666 4.320 0.001 0.000 0.279 220 A C 1.333 179.044 177.584 0.212 0.000 1.165 220 A CA -0.354 51.721 52.037 0.064 0.000 0.824 220 A CB 0.241 19.232 19.000 -0.014 0.000 1.100 220 A HN 0.587 nan 8.150 nan 0.000 0.516 221 R N 2.076 122.678 120.500 0.169 0.000 2.153 221 R HA 0.034 4.375 4.340 0.001 0.000 0.218 221 R C 0.018 176.685 176.300 0.611 0.000 1.072 221 R CA 1.244 57.559 56.100 0.358 0.000 0.990 221 R CB 0.138 30.657 30.300 0.365 0.000 0.889 221 R HN 0.903 nan 8.270 nan 0.000 0.452 222 W N -1.435 119.902 121.300 0.062 0.000 3.005 222 W HA 0.341 5.001 4.660 0.001 0.000 0.343 222 W C -1.461 174.882 176.519 -0.294 0.000 1.243 222 W CA -1.496 55.785 57.345 -0.107 0.000 1.186 222 W CB 0.025 29.484 29.460 -0.002 0.000 1.453 222 W HN -0.333 nan 8.180 nan 0.000 0.575 223 I N 2.788 123.319 120.570 -0.064 0.000 2.416 223 I HA 0.163 4.334 4.170 0.001 0.000 0.288 223 I C -1.788 174.304 176.117 -0.042 0.000 1.051 223 I CA -1.689 59.522 61.300 -0.149 0.000 1.375 223 I CB 0.292 38.233 38.000 -0.099 0.000 1.407 223 I HN -0.164 nan 8.210 nan 0.000 0.516 224 P HA -0.076 nan 4.420 nan 0.000 0.255 224 P C 0.146 177.439 177.300 -0.012 0.000 1.161 224 P CA 0.237 63.238 63.100 -0.166 0.000 0.768 224 P CB -0.066 31.532 31.700 -0.169 0.000 0.746 225 T N 0.518 115.123 114.554 0.085 0.000 2.701 225 T HA 0.277 4.627 4.350 0.001 0.000 0.303 225 T C 1.578 176.310 174.700 0.053 0.000 1.030 225 T CA -0.078 62.090 62.100 0.114 0.000 1.010 225 T CB 0.477 69.452 68.868 0.179 0.000 1.007 225 T HN 0.288 nan 8.240 nan 0.000 0.532 226 A N 0.326 123.175 122.820 0.048 0.000 1.948 226 A HA -0.143 4.178 4.320 0.001 0.000 0.220 226 A C 2.028 179.633 177.584 0.034 0.000 1.177 226 A CA 2.305 54.361 52.037 0.032 0.000 0.636 226 A CB -1.435 17.583 19.000 0.030 0.000 0.815 226 A HN 1.051 nan 8.150 nan 0.000 0.449 227 D N -0.439 119.990 120.400 0.048 0.000 2.219 227 D HA -0.119 4.521 4.640 0.001 0.000 0.205 227 D C 1.404 177.727 176.300 0.038 0.000 0.970 227 D CA 1.298 55.327 54.000 0.048 0.000 0.851 227 D CB -0.149 40.687 40.800 0.060 0.000 0.943 227 D HN 0.619 nan 8.370 nan 0.000 0.488 228 E N -0.398 119.819 120.200 0.028 0.000 2.368 228 E HA 0.140 4.490 4.350 0.001 0.000 0.188 228 E C -0.315 176.273 176.600 -0.019 0.000 1.061 228 E CA -0.270 56.128 56.400 -0.003 0.000 0.933 228 E CB 0.388 30.066 29.700 -0.036 0.000 1.091 228 E HN 0.228 nan 8.360 nan 0.000 0.458 229 S N -0.829 114.869 115.700 -0.004 0.000 2.618 229 S HA 0.656 5.127 4.470 0.001 0.000 0.277 229 S C -0.330 174.272 174.600 0.003 0.000 1.138 229 S CA -1.052 57.141 58.200 -0.012 0.000 0.844 229 S CB 1.797 64.982 63.200 -0.024 0.000 1.127 229 S HN 0.016 nan 8.310 nan 0.000 0.474 230 V N -1.323 118.586 119.914 -0.007 0.000 3.019 230 V HA 0.950 5.071 4.120 0.001 0.000 0.317 230 V C -0.780 175.285 176.094 -0.048 0.000 1.094 230 V CA -0.897 61.390 62.300 -0.022 0.000 1.000 230 V CB 1.433 33.235 31.823 -0.035 0.000 1.060 230 V HN 0.839 nan 8.190 nan 0.000 0.443 231 V N 2.508 122.386 119.914 -0.060 0.000 2.448 231 V HA 0.456 4.577 4.120 0.001 0.000 0.295 231 V C -0.089 175.936 176.094 -0.114 0.000 1.025 231 V CA -0.550 61.724 62.300 -0.045 0.000 0.859 231 V CB 1.605 33.452 31.823 0.040 0.000 0.988 231 V HN 0.787 nan 8.190 nan 0.000 0.431 232 V N 6.477 126.312 119.914 -0.133 0.000 2.432 232 V HA 0.418 4.539 4.120 0.001 0.000 0.271 232 V C -0.012 175.957 176.094 -0.209 0.000 1.046 232 V CA -0.167 62.020 62.300 -0.188 0.000 0.945 232 V CB 1.172 32.894 31.823 -0.169 0.000 0.992 232 V HN 0.687 nan 8.190 nan 0.000 0.471 233 I N 5.769 126.186 120.570 -0.255 0.000 2.371 233 I HA 0.462 4.633 4.170 0.001 0.000 0.282 233 I C 0.317 176.264 176.117 -0.284 0.000 1.031 233 I CA -0.206 60.819 61.300 -0.460 0.000 1.180 233 I CB 0.752 38.430 38.000 -0.537 0.000 1.336 233 I HN 0.493 nan 8.210 nan 0.000 0.467 234 R N 5.676 125.998 120.500 -0.296 0.000 2.294 234 R HA 0.493 4.833 4.340 0.001 0.000 0.319 234 R C -1.342 174.865 176.300 -0.156 0.000 0.984 234 R CA -0.653 55.387 56.100 -0.101 0.000 0.861 234 R CB 0.940 31.194 30.300 -0.076 0.000 1.104 234 R HN 0.271 nan 8.270 nan 0.000 0.451 235 F N 3.920 123.864 119.950 -0.010 0.000 2.411 235 F HA 0.303 4.831 4.527 0.001 0.000 0.355 235 F C 1.823 177.645 175.800 0.037 0.000 1.117 235 F CA -0.600 57.419 58.000 0.031 0.000 1.139 235 F CB 0.941 39.999 39.000 0.097 0.000 1.120 235 F HN 0.502 nan 8.300 nan 0.000 0.493 236 R N 1.765 122.353 120.500 0.147 0.000 2.133 236 R HA -0.265 4.076 4.340 0.001 0.000 0.245 236 R C 0.043 176.423 176.300 0.134 0.000 1.137 236 R CA 1.894 58.062 56.100 0.113 0.000 0.947 236 R CB -0.137 30.214 30.300 0.086 0.000 0.865 236 R HN 0.708 nan 8.270 nan 0.000 0.437 237 N N -0.726 118.076 118.700 0.170 0.000 2.480 237 N HA 0.187 4.928 4.740 0.001 0.000 0.289 237 N C -2.557 173.044 175.510 0.153 0.000 1.073 237 N CA -1.562 51.569 53.050 0.136 0.000 0.885 237 N CB 2.083 40.625 38.487 0.091 0.000 1.421 237 N HN -0.113 nan 8.380 nan 0.000 0.503 238 P HA 0.183 nan 4.420 nan 0.000 0.236 238 P C -0.705 176.569 177.300 -0.043 0.000 1.749 238 P CA -0.075 63.050 63.100 0.042 0.000 0.994 238 P CB -0.112 31.719 31.700 0.219 0.000 1.599 239 R N 0.434 120.915 120.500 -0.032 0.000 2.294 239 R HA 0.449 4.790 4.340 0.001 0.000 0.319 239 R C 0.945 177.194 176.300 -0.085 0.000 0.984 239 R CA 0.576 56.649 56.100 -0.045 0.000 0.861 239 R CB 0.361 30.656 30.300 -0.008 0.000 1.104 239 R HN 0.323 nan 8.270 nan 0.000 0.451 240 G N 4.148 112.879 108.800 -0.116 0.000 2.258 240 G HA2 -0.222 3.738 3.960 0.001 0.000 0.233 240 G HA3 -0.222 3.738 3.960 0.001 0.000 0.233 240 G C 0.213 174.975 174.900 -0.229 0.000 1.006 240 G CA -0.244 44.776 45.100 -0.134 0.000 0.620 240 G HN 0.497 nan 8.290 nan 0.000 0.511 241 I N 2.048 122.395 120.570 -0.371 0.000 2.496 241 I HA 0.303 4.474 4.170 0.001 0.000 0.285 241 I C -0.321 175.381 176.117 -0.692 0.000 1.080 241 I CA -0.266 60.634 61.300 -0.666 0.000 1.404 241 I CB 1.179 38.446 38.000 -1.223 0.000 1.403 241 I HN 0.082 nan 8.210 nan 0.000 0.539 242 D N 6.268 126.354 120.400 -0.524 0.000 2.479 242 D HA 0.199 4.840 4.640 0.001 0.000 0.247 242 D C 0.752 176.948 176.300 -0.174 0.000 1.119 242 D CA -0.471 53.369 54.000 -0.267 0.000 0.922 242 D CB 0.376 41.092 40.800 -0.141 0.000 1.014 242 D HN 0.218 nan 8.370 nan 0.000 0.510 243 F N 2.102 122.030 119.950 -0.037 0.000 2.293 243 F HA 0.055 4.583 4.527 0.001 0.000 0.300 243 F C -0.692 175.117 175.800 0.015 0.000 1.086 243 F CA 0.177 58.157 58.000 -0.033 0.000 1.375 243 F CB -1.014 37.943 39.000 -0.071 0.000 1.045 243 F HN 0.380 nan 8.300 nan 0.000 0.516 244 P HA -0.158 nan 4.420 nan 0.000 0.222 244 P C 1.420 178.792 177.300 0.120 0.000 1.153 244 P CA 1.070 64.251 63.100 0.135 0.000 0.798 244 P CB -0.181 31.585 31.700 0.110 0.000 0.796 245 Y N 0.787 121.099 120.300 0.020 0.000 2.089 245 Y HA -0.200 4.350 4.550 0.001 0.000 0.282 245 Y C 1.984 177.901 175.900 0.028 0.000 1.139 245 Y CA 1.575 59.679 58.100 0.006 0.000 1.123 245 Y CB -1.228 37.213 38.460 -0.032 0.000 0.980 245 Y HN -0.231 nan 8.280 nan 0.000 0.493 246 L N -0.218 121.000 121.223 -0.008 0.000 1.989 246 L HA -0.252 4.088 4.340 0.001 0.000 0.211 246 L C 2.679 179.526 176.870 -0.039 0.000 1.071 246 L CA 2.283 57.088 54.840 -0.058 0.000 0.749 246 L CB -1.226 40.906 42.059 0.122 0.000 0.890 246 L HN 0.437 nan 8.230 nan 0.000 0.431 247 T N -4.715 109.865 114.554 0.044 0.000 2.881 247 T HA -0.144 4.206 4.350 0.001 0.000 0.270 247 T C 2.000 176.709 174.700 0.016 0.000 1.068 247 T CA 1.449 63.577 62.100 0.046 0.000 1.131 247 T CB -0.216 68.701 68.868 0.082 0.000 0.871 247 T HN 0.135 nan 8.240 nan 0.000 0.479 248 S N 0.329 116.014 115.700 -0.024 0.000 2.371 248 S HA 0.106 4.577 4.470 0.001 0.000 0.224 248 S C 2.069 176.629 174.600 -0.068 0.000 1.029 248 S CA 0.976 59.157 58.200 -0.032 0.000 0.978 248 S CB -0.282 62.892 63.200 -0.044 0.000 0.833 248 S HN 0.387 nan 8.310 nan 0.000 0.466 249 M N 0.702 120.194 119.600 -0.179 0.000 2.191 249 M HA 0.199 4.679 4.480 0.001 0.000 0.262 249 M C 0.553 176.815 176.300 -0.063 0.000 1.083 249 M CA 0.892 56.079 55.300 -0.189 0.000 1.154 249 M CB -0.902 31.452 32.600 -0.410 0.000 1.344 249 M HN 0.153 nan 8.290 nan 0.000 0.431 250 I N 1.342 121.887 120.570 -0.042 0.000 2.406 250 I HA -0.032 4.139 4.170 0.001 0.000 0.293 250 I C 0.754 176.915 176.117 0.074 0.000 1.101 250 I CA -0.071 61.244 61.300 0.026 0.000 1.334 250 I CB -0.192 37.823 38.000 0.026 0.000 1.421 250 I HN 0.203 nan 8.210 nan 0.000 0.513 251 H N 6.900 125.974 119.070 0.007 0.000 2.899 251 H HA 0.165 4.722 4.556 0.001 0.000 0.303 251 H C 1.014 176.373 175.328 0.053 0.000 1.042 251 H CA 1.058 57.119 56.048 0.023 0.000 1.479 251 H CB 0.787 30.557 29.762 0.014 0.000 1.493 251 H HN 0.921 nan 8.280 nan 0.000 0.534 252 G N 3.749 112.313 108.800 -0.393 0.000 2.184 252 G HA2 -0.270 3.691 3.960 0.001 0.000 0.206 252 G HA3 -0.270 3.691 3.960 0.001 0.000 0.206 252 G C 0.096 175.038 174.900 0.070 0.000 0.995 252 G CA 0.153 45.091 45.100 -0.269 0.000 0.651 252 G HN 0.847 nan 8.290 nan 0.000 0.511 253 S N -0.453 115.301 115.700 0.090 0.000 2.616 253 S HA 0.822 5.293 4.470 0.001 0.000 0.277 253 S C -0.212 174.573 174.600 0.308 0.000 1.234 253 S CA 0.117 58.414 58.200 0.162 0.000 1.028 253 S CB 1.660 64.886 63.200 0.043 0.000 0.988 253 S HN 1.683 nan 8.310 nan 0.000 0.522 254 W N 0.376 121.648 121.300 -0.046 0.000 3.018 254 W HA 0.738 5.399 4.660 0.001 0.000 0.352 254 W C -1.704 174.775 176.519 -0.067 0.000 1.230 254 W CA -1.290 56.024 57.345 -0.051 0.000 1.162 254 W CB 1.045 30.472 29.460 -0.055 0.000 1.483 254 W HN 0.414 nan 8.180 nan 0.000 0.584 255 M N 2.649 122.319 119.600 0.116 0.000 2.336 255 M HA 0.250 4.731 4.480 0.001 0.000 0.342 255 M C 0.501 176.787 176.300 -0.025 0.000 1.128 255 M CA -0.495 54.733 55.300 -0.121 0.000 1.016 255 M CB 1.522 34.041 32.600 -0.135 0.000 1.665 255 M HN 0.760 nan 8.290 nan 0.000 0.445 256 S N 2.012 117.609 115.700 -0.172 0.000 2.499 256 S HA 0.315 4.785 4.470 0.001 0.000 0.225 256 S C 0.797 175.363 174.600 -0.057 0.000 1.050 256 S CA -0.160 58.010 58.200 -0.049 0.000 0.928 256 S CB 0.697 63.838 63.200 -0.098 0.000 0.803 256 S HN 0.659 nan 8.310 nan 0.000 0.506 257 R N -0.257 120.169 120.500 -0.123 0.000 2.922 257 R HA 0.690 5.031 4.340 0.001 0.000 0.256 257 R C 0.528 176.724 176.300 -0.174 0.000 1.138 257 R CA -0.158 55.878 56.100 -0.107 0.000 0.995 257 R CB 0.731 30.980 30.300 -0.084 0.000 1.226 257 R HN 0.178 nan 8.270 nan 0.000 0.481 258 A N 0.969 123.708 122.820 -0.134 0.000 2.172 258 A HA -0.130 4.190 4.320 0.001 0.000 0.216 258 A C 0.971 178.401 177.584 -0.257 0.000 1.154 258 A CA 1.517 53.456 52.037 -0.163 0.000 0.701 258 A CB -0.514 18.448 19.000 -0.064 0.000 0.789 258 A HN 0.691 nan 8.150 nan 0.000 0.465 259 N N -0.903 117.668 118.700 -0.214 0.000 2.241 259 N HA 0.045 4.786 4.740 0.001 0.000 0.238 259 N C -0.516 174.945 175.510 -0.083 0.000 1.244 259 N CA 0.624 53.608 53.050 -0.111 0.000 0.880 259 N CB -0.024 38.495 38.487 0.054 0.000 1.179 259 N HN 0.264 nan 8.380 nan 0.000 0.513 260 S N -0.163 115.382 115.700 -0.258 0.000 2.548 260 S HA 0.577 5.048 4.470 0.001 0.000 0.276 260 S C -0.901 173.532 174.600 -0.278 0.000 1.129 260 S CA -0.896 57.209 58.200 -0.157 0.000 0.931 260 S CB 1.678 64.807 63.200 -0.118 0.000 1.068 260 S HN 0.222 nan 8.310 nan 0.000 0.480 261 I N 3.242 123.712 120.570 -0.166 0.000 2.377 261 I HA 0.618 4.788 4.170 0.001 0.000 0.293 261 I C -1.115 174.817 176.117 -0.309 0.000 0.987 261 I CA -1.001 60.170 61.300 -0.216 0.000 1.185 261 I CB 1.394 39.397 38.000 0.005 0.000 1.341 261 I HN 0.635 nan 8.210 nan 0.000 0.455 262 V N 7.711 127.277 119.914 -0.580 0.000 2.439 262 V HA 0.421 4.542 4.120 0.001 0.000 0.282 262 V C -0.186 175.584 176.094 -0.539 0.000 1.039 262 V CA -0.504 61.360 62.300 -0.725 0.000 0.913 262 V CB 1.447 32.432 31.823 -1.397 0.000 0.983 262 V HN 0.489 nan 8.190 nan 0.000 0.460 263 V N 6.866 126.605 119.914 -0.293 0.000 2.623 263 V HA 0.442 4.563 4.120 0.001 0.000 0.304 263 V C -2.316 173.750 176.094 -0.047 0.000 1.054 263 V CA -1.994 60.240 62.300 -0.109 0.000 0.882 263 V CB 2.914 34.717 31.823 -0.034 0.000 1.002 263 V HN 0.744 nan 8.190 nan 0.000 0.424 264 P HA 0.001 nan 4.420 nan 0.000 0.264 264 P C 0.941 178.258 177.300 0.028 0.000 1.173 264 P CA 0.556 63.681 63.100 0.042 0.000 0.761 264 P CB 0.673 32.407 31.700 0.058 0.000 0.794 265 G N 2.855 111.671 108.800 0.027 0.000 2.484 265 G HA2 -0.200 3.761 3.960 0.001 0.000 0.218 265 G HA3 -0.200 3.761 3.960 0.001 0.000 0.218 265 G C 0.991 175.907 174.900 0.026 0.000 1.130 265 G CA 0.044 45.157 45.100 0.021 0.000 0.784 265 G HN 0.652 nan 8.290 nan 0.000 0.543 266 N N 0.092 118.812 118.700 0.033 0.000 2.515 266 N HA 0.030 4.771 4.740 0.001 0.000 0.191 266 N C 1.058 176.587 175.510 0.032 0.000 1.182 266 N CA 0.437 53.507 53.050 0.034 0.000 0.879 266 N CB 0.143 38.654 38.487 0.041 0.000 0.984 266 N HN 0.196 nan 8.380 nan 0.000 0.453 267 K N -0.147 120.273 120.400 0.033 0.000 2.536 267 K HA 0.212 4.532 4.320 0.001 0.000 0.203 267 K C 1.049 177.667 176.600 0.031 0.000 1.063 267 K CA -0.304 56.004 56.287 0.033 0.000 1.063 267 K CB 0.314 32.841 32.500 0.045 0.000 0.843 267 K HN -0.087 nan 8.250 nan 0.000 0.521 268 L N 1.588 122.825 121.223 0.024 0.000 1.970 268 L HA -0.206 4.135 4.340 0.001 0.000 0.212 268 L C 1.680 178.532 176.870 -0.030 0.000 1.071 268 L CA 2.282 57.132 54.840 0.016 0.000 0.751 268 L CB -0.493 41.561 42.059 -0.008 0.000 0.889 268 L HN 0.324 nan 8.230 nan 0.000 0.432 269 D N -1.297 119.077 120.400 -0.044 0.000 2.172 269 D HA -0.276 4.364 4.640 0.001 0.000 0.196 269 D C 2.085 178.344 176.300 -0.068 0.000 0.999 269 D CA 1.664 55.621 54.000 -0.072 0.000 0.856 269 D CB -0.147 40.629 40.800 -0.041 0.000 0.934 269 D HN 0.308 nan 8.370 nan 0.000 0.453 270 L N -0.108 121.099 121.223 -0.027 0.000 2.131 270 L HA 0.233 4.574 4.340 0.001 0.000 0.206 270 L C 2.113 178.987 176.870 0.007 0.000 1.087 270 L CA 1.644 56.474 54.840 -0.016 0.000 0.767 270 L CB -0.797 41.262 42.059 0.000 0.000 0.917 270 L HN 0.113 nan 8.230 nan 0.000 0.441 271 A N -0.711 122.134 122.820 0.041 0.000 1.930 271 A HA -0.183 4.138 4.320 0.001 0.000 0.217 271 A C 2.235 179.903 177.584 0.139 0.000 1.175 271 A CA 1.851 53.955 52.037 0.111 0.000 0.627 271 A CB -0.470 18.629 19.000 0.164 0.000 0.815 271 A HN 0.484 nan 8.150 nan 0.000 0.443 272 M N -1.002 118.615 119.600 0.029 0.000 2.086 272 M HA -0.234 4.246 4.480 0.001 0.000 0.261 272 M C 2.480 178.701 176.300 -0.131 0.000 1.067 272 M CA 1.764 56.997 55.300 -0.111 0.000 1.116 272 M CB -0.538 31.837 32.600 -0.376 0.000 1.348 272 M HN 0.491 nan 8.290 nan 0.000 0.407 273 Q N 0.434 120.156 119.800 -0.129 0.000 2.030 273 Q HA -0.146 4.194 4.340 0.001 0.000 0.204 273 Q C 2.127 178.114 176.000 -0.021 0.000 0.986 273 Q CA 1.382 57.118 55.803 -0.112 0.000 0.843 273 Q CB -0.267 28.412 28.738 -0.097 0.000 0.904 273 Q HN 0.526 nan 8.270 nan 0.000 0.420 274 L N 0.064 121.307 121.223 0.034 0.000 2.083 274 L HA -0.203 4.138 4.340 0.001 0.000 0.209 274 L C 2.247 179.203 176.870 0.144 0.000 1.083 274 L CA 0.977 55.882 54.840 0.108 0.000 0.752 274 L CB -0.319 41.809 42.059 0.116 0.000 0.899 274 L HN 0.289 nan 8.230 nan 0.000 0.433 275 I N -1.278 119.380 120.570 0.147 0.000 2.400 275 I HA -0.190 3.980 4.170 0.001 0.000 0.248 275 I C 1.938 178.149 176.117 0.156 0.000 1.109 275 I CA 0.578 62.002 61.300 0.207 0.000 1.425 275 I CB 0.129 38.318 38.000 0.315 0.000 1.094 275 I HN 0.158 nan 8.210 nan 0.000 0.425 276 L N -0.107 121.167 121.223 0.084 0.000 2.416 276 L HA 0.031 4.371 4.340 0.001 0.000 0.216 276 L C 2.428 179.320 176.870 0.036 0.000 1.098 276 L CA 1.456 56.331 54.840 0.058 0.000 0.840 276 L CB -1.242 40.768 42.059 -0.082 0.000 0.981 276 L HN 0.128 nan 8.230 nan 0.000 0.462 277 T N 1.405 115.960 114.554 0.001 0.000 2.665 277 T HA -0.108 4.242 4.350 0.001 0.000 0.268 277 T C -0.560 174.161 174.700 0.034 0.000 1.035 277 T CA 1.960 64.061 62.100 0.001 0.000 1.151 277 T CB -0.862 67.999 68.868 -0.012 0.000 0.862 277 T HN 0.276 nan 8.240 nan 0.000 0.438 278 P HA 0.091 nan 4.420 nan 0.000 0.225 278 P C 1.500 178.831 177.300 0.051 0.000 1.156 278 P CA 0.776 63.894 63.100 0.030 0.000 0.787 278 P CB -0.229 31.474 31.700 0.004 0.000 0.802 279 L N -0.980 120.293 121.223 0.084 0.000 2.109 279 L HA -0.025 4.316 4.340 0.001 0.000 0.207 279 L C 2.645 179.584 176.870 0.115 0.000 1.086 279 L CA 1.179 56.081 54.840 0.103 0.000 0.760 279 L CB -0.894 41.250 42.059 0.141 0.000 0.910 279 L HN -0.143 nan 8.230 nan 0.000 0.437 280 I N -0.053 120.603 120.570 0.143 0.000 2.676 280 I HA -0.201 3.970 4.170 0.001 0.000 0.259 280 I C 1.948 178.131 176.117 0.110 0.000 1.194 280 I CA 0.765 62.170 61.300 0.175 0.000 1.473 280 I CB -0.212 37.955 38.000 0.279 0.000 1.096 280 I HN 0.241 nan 8.210 nan 0.000 0.443 281 D N 0.768 121.211 120.400 0.073 0.000 2.110 281 D HA -0.063 4.578 4.640 0.001 0.000 0.202 281 D C 2.153 178.469 176.300 0.027 0.000 0.975 281 D CA 0.795 54.816 54.000 0.034 0.000 0.839 281 D CB -0.203 40.608 40.800 0.018 0.000 0.996 281 D HN 0.078 nan 8.370 nan 0.000 0.464 282 R N 0.765 121.284 120.500 0.032 0.000 2.303 282 R HA -0.058 4.283 4.340 0.001 0.000 0.225 282 R C 1.846 178.165 176.300 0.032 0.000 1.114 282 R CA 0.186 56.301 56.100 0.025 0.000 1.007 282 R CB -0.315 30.001 30.300 0.027 0.000 0.861 282 R HN 0.144 nan 8.270 nan 0.000 0.471 283 V N -0.715 119.227 119.914 0.046 0.000 2.672 283 V HA -0.051 4.070 4.120 0.001 0.000 0.242 283 V C 1.946 178.064 176.094 0.040 0.000 1.059 283 V CA 0.683 63.013 62.300 0.050 0.000 1.081 283 V CB 0.451 32.320 31.823 0.077 0.000 0.752 283 V HN -0.036 nan 8.190 nan 0.000 0.472 284 V N 0.201 120.136 119.914 0.034 0.000 3.041 284 V HA -0.026 4.095 4.120 0.001 0.000 0.260 284 V C 2.278 178.384 176.094 0.020 0.000 1.105 284 V CA 1.444 63.758 62.300 0.023 0.000 1.125 284 V CB -0.532 31.263 31.823 -0.047 0.000 0.730 284 V HN 0.459 nan 8.190 nan 0.000 0.479 285 R N -0.641 119.865 120.500 0.010 0.000 2.265 285 R HA 0.115 4.456 4.340 0.001 0.000 0.194 285 R C 1.648 177.952 176.300 0.006 0.000 0.931 285 R CA 0.306 56.409 56.100 0.005 0.000 1.032 285 R CB 0.192 30.491 30.300 -0.001 0.000 0.980 285 R HN 0.498 nan 8.270 nan 0.000 0.497 286 E N 0.199 120.404 120.200 0.008 0.000 2.472 286 E HA -0.019 4.332 4.350 0.001 0.000 0.196 286 E C 1.357 177.951 176.600 -0.010 0.000 1.033 286 E CA 0.409 56.810 56.400 0.001 0.000 0.886 286 E CB 0.616 30.319 29.700 0.005 0.000 0.944 286 E HN 0.193 nan 8.360 nan 0.000 0.492 287 S N 0.416 116.111 115.700 -0.009 0.000 2.470 287 S HA -0.034 4.437 4.470 0.001 0.000 0.225 287 S C 1.691 176.258 174.600 -0.056 0.000 1.006 287 S CA 0.807 58.981 58.200 -0.044 0.000 0.934 287 S CB -0.025 63.156 63.200 -0.031 0.000 0.778 287 S HN 0.111 nan 8.310 nan 0.000 0.517 288 K N 0.601 120.989 120.400 -0.019 0.000 2.861 288 K HA 0.742 5.063 4.320 0.001 0.000 0.210 288 K C -0.261 176.329 176.600 -0.015 0.000 1.112 288 K CA -0.042 56.235 56.287 -0.017 0.000 1.076 288 K CB 0.089 32.600 32.500 0.019 0.000 0.853 288 K HN 0.353 nan 8.250 nan 0.000 0.463 289 V N 0.000 119.901 119.914 -0.021 0.000 2.409 289 V HA 0.000 4.121 4.120 0.001 0.000 0.244 289 V CA 0.000 62.291 62.300 -0.016 0.000 1.235 289 V CB 0.000 31.817 31.823 -0.011 0.000 1.184 289 V HN 0.000 nan 8.190 nan 0.000 0.556