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 3cse_1_A DATA FIRST_RESID 3 DATA SEQUENCE KVPVVGIVAA LLPEMGIGFQ GNLPWRLAKE MKYFREVTTL TNDNSKQNVV DATA SEQUENCE IMGRKTWESI PQKFRPLPKR INVVVSRSFD GELRKVEDGI YHSNSLRNCL DATA SEQUENCE TALQSSLANE NKIERIYIIG GGEIYRQSMD LADHWLITKI MPLPETTIPQ DATA SEQUENCE MDTFLQKQEL EQRFYDNSDK LVDFLPSSIQ LEGRLTSQEW NGELVKGLPV DATA SEQUENCE QEKGYQFYFT LYTKKLEHHH HHHHH 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.589 176.600 -0.018 0.000 0.988 3 K CA 0.000 56.280 56.287 -0.011 0.000 0.838 3 K CB 0.000 32.492 32.500 -0.013 0.000 1.064 4 V N 4.556 124.450 119.914 -0.032 0.000 2.555 4 V HA 0.337 4.622 4.120 0.275 0.000 0.286 4 V C -2.229 173.836 176.094 -0.048 0.000 1.044 4 V CA -1.374 60.896 62.300 -0.051 0.000 1.026 4 V CB 0.869 32.652 31.823 -0.066 0.000 0.981 4 V HN 0.153 nan 8.190 nan 0.000 0.480 5 P HA 0.194 nan 4.420 nan 0.000 0.271 5 P C -0.812 176.439 177.300 -0.082 0.000 1.218 5 P CA -0.097 62.996 63.100 -0.012 0.000 0.780 5 P CB 0.576 32.297 31.700 0.036 0.000 0.901 6 V N 4.146 124.036 119.914 -0.040 0.000 2.384 6 V HA 0.319 4.604 4.120 0.275 0.000 0.287 6 V C -0.020 176.022 176.094 -0.086 0.000 1.020 6 V CA -0.441 61.803 62.300 -0.092 0.000 0.850 6 V CB 1.804 33.590 31.823 -0.061 0.000 0.987 6 V HN 0.222 nan 8.190 nan 0.000 0.436 7 V N 4.035 123.847 119.914 -0.170 0.000 2.483 7 V HA 0.658 4.943 4.120 0.275 0.000 0.297 7 V C 0.648 176.646 176.094 -0.160 0.000 1.027 7 V CA -0.483 61.756 62.300 -0.103 0.000 0.855 7 V CB 1.871 33.688 31.823 -0.009 0.000 0.995 7 V HN 0.921 nan 8.190 nan 0.000 0.424 8 G N 3.815 112.249 108.800 -0.609 0.000 2.444 8 G HA2 0.645 4.770 3.960 0.275 0.000 0.268 8 G HA3 0.645 4.770 3.960 0.275 0.000 0.268 8 G C -0.889 174.008 174.900 -0.004 0.000 1.203 8 G CA -0.261 44.468 45.100 -0.618 0.000 0.835 8 G HN 0.728 nan 8.290 nan 0.000 0.543 9 I N 1.478 122.228 120.570 0.300 0.000 2.569 9 I HA 0.714 5.049 4.170 0.275 0.000 0.290 9 I C -1.190 175.171 176.117 0.405 0.000 1.088 9 I CA -0.872 60.663 61.300 0.391 0.000 1.047 9 I CB 2.071 40.306 38.000 0.392 0.000 1.237 9 I HN 0.510 nan 8.210 nan 0.000 0.421 10 V N 6.142 126.238 119.914 0.303 0.000 3.225 10 V HA 0.861 5.145 4.120 0.275 0.000 0.293 10 V C -1.519 174.671 176.094 0.159 0.000 1.405 10 V CA -0.125 62.287 62.300 0.186 0.000 1.038 10 V CB 2.222 33.943 31.823 -0.171 0.000 1.123 10 V HN 0.918 nan 8.190 nan 0.000 0.447 11 A N 3.809 126.723 122.820 0.156 0.000 2.318 11 A HA 1.025 5.510 4.320 0.275 0.000 0.317 11 A C -0.258 177.427 177.584 0.169 0.000 1.159 11 A CA 0.070 52.181 52.037 0.123 0.000 0.799 11 A CB 1.340 20.433 19.000 0.155 0.000 1.194 11 A HN 2.181 nan 8.150 nan 0.000 0.479 12 A N 2.008 124.827 122.820 -0.003 0.000 2.449 12 A HA 0.685 5.169 4.320 0.275 0.000 0.302 12 A C -1.128 176.391 177.584 -0.109 0.000 1.048 12 A CA -0.486 51.568 52.037 0.028 0.000 0.708 12 A CB 1.146 20.121 19.000 -0.042 0.000 1.274 12 A HN 1.339 nan 8.150 nan 0.000 0.410 13 L N 2.892 124.109 121.223 -0.009 0.000 2.265 13 L HA 0.489 4.994 4.340 0.275 0.000 0.288 13 L C -0.428 176.454 176.870 0.020 0.000 1.058 13 L CA -0.179 54.610 54.840 -0.085 0.000 0.809 13 L CB 0.413 42.517 42.059 0.073 0.000 1.179 13 L HN 0.663 nan 8.230 nan 0.000 0.429 14 L N 7.115 128.303 121.223 -0.058 0.000 2.452 14 L HA 0.295 4.799 4.340 0.275 0.000 0.267 14 L C -1.243 175.796 176.870 0.282 0.000 1.188 14 L CA -1.227 53.653 54.840 0.067 0.000 0.821 14 L CB 0.344 42.393 42.059 -0.017 0.000 1.102 14 L HN 0.571 nan 8.230 nan 0.000 0.470 15 P HA 0.018 nan 4.420 nan 0.000 0.252 15 P C 0.510 177.894 177.300 0.141 0.000 1.218 15 P CA 0.491 63.735 63.100 0.239 0.000 0.807 15 P CB 0.475 32.298 31.700 0.206 0.000 1.072 16 E N 0.086 120.384 120.200 0.162 0.000 2.481 16 E HA 0.117 4.632 4.350 0.275 0.000 0.195 16 E C 0.853 177.596 176.600 0.238 0.000 1.047 16 E CA -0.089 56.397 56.400 0.143 0.000 0.867 16 E CB -0.463 29.319 29.700 0.137 0.000 0.858 16 E HN 0.270 nan 8.360 nan 0.000 0.513 17 M N 0.073 119.786 119.600 0.190 0.000 2.353 17 M HA -0.150 4.495 4.480 0.275 0.000 0.202 17 M C 0.478 176.911 176.300 0.222 0.000 0.434 17 M CA 0.633 56.013 55.300 0.132 0.000 0.477 17 M CB -1.766 30.835 32.600 0.001 0.000 1.592 17 M HN 0.082 nan 8.290 nan 0.000 0.895 18 G N 1.003 109.956 108.800 0.255 0.000 2.442 18 G HA2 0.487 4.612 3.960 0.275 0.000 0.249 18 G HA3 0.487 4.612 3.960 0.275 0.000 0.249 18 G C 0.770 175.667 174.900 -0.005 0.000 1.263 18 G CA -0.101 44.941 45.100 -0.096 0.000 0.846 18 G HN 0.826 nan 8.290 nan 0.000 0.555 19 I N -0.381 120.073 120.570 -0.194 0.000 4.439 19 I HA 0.550 4.885 4.170 0.275 0.000 0.331 19 I C 0.609 176.558 176.117 -0.281 0.000 1.345 19 I CA -0.187 61.061 61.300 -0.087 0.000 1.193 19 I CB 0.867 38.886 38.000 0.032 0.000 1.221 19 I HN 0.596 nan 8.210 nan 0.000 0.429 20 G N 0.982 109.590 108.800 -0.319 0.000 2.646 20 G HA2 0.556 4.681 3.960 0.275 0.000 0.291 20 G HA3 0.556 4.681 3.960 0.275 0.000 0.291 20 G C -2.350 172.481 174.900 -0.114 0.000 1.445 20 G CA -0.432 44.511 45.100 -0.263 0.000 0.814 20 G HN 0.032 nan 8.290 nan 0.000 0.495 21 F N 0.349 120.142 119.950 -0.261 0.000 2.588 21 F HA 0.493 5.185 4.527 0.275 0.000 0.314 21 F C 0.529 176.248 175.800 -0.134 0.000 1.134 21 F CA -0.536 57.360 58.000 -0.174 0.000 0.961 21 F CB 2.052 40.963 39.000 -0.149 0.000 1.239 21 F HN 0.701 nan 8.300 nan 0.000 0.448 22 Q N 4.292 123.681 119.800 -0.685 0.000 2.434 22 Q HA -0.213 4.291 4.340 0.275 0.000 0.299 22 Q C 1.080 176.903 176.000 -0.295 0.000 1.286 22 Q CA 1.272 56.733 55.803 -0.569 0.000 0.872 22 Q CB -1.529 26.766 28.738 -0.739 0.000 1.193 22 Q HN 1.565 nan 8.270 nan 0.000 0.466 23 G N -1.275 107.395 108.800 -0.216 0.000 2.179 23 G HA2 -0.292 3.833 3.960 0.275 0.000 0.260 23 G HA3 -0.292 3.833 3.960 0.275 0.000 0.260 23 G C 0.061 174.875 174.900 -0.143 0.000 0.977 23 G CA 0.351 45.360 45.100 -0.153 0.000 0.641 23 G HN 0.433 nan 8.290 nan 0.000 0.533 24 N N -0.723 117.883 118.700 -0.157 0.000 2.545 24 N HA 0.660 5.564 4.740 0.275 0.000 0.289 24 N C -0.031 175.341 175.510 -0.230 0.000 1.279 24 N CA -0.733 52.219 53.050 -0.163 0.000 0.824 24 N CB 1.204 39.612 38.487 -0.131 0.000 1.395 24 N HN 0.135 nan 8.380 nan 0.000 0.526 25 L N 1.250 122.285 121.223 -0.313 0.000 2.418 25 L HA 0.304 4.809 4.340 0.275 0.000 0.265 25 L C -1.431 175.056 176.870 -0.638 0.000 1.143 25 L CA -1.314 53.169 54.840 -0.594 0.000 0.809 25 L CB 0.606 42.253 42.059 -0.687 0.000 1.124 25 L HN 0.359 nan 8.230 nan 0.000 0.456 26 P HA 0.067 nan 4.420 nan 0.000 0.257 26 P C -1.341 175.811 177.300 -0.246 0.000 1.281 26 P CA 0.161 62.961 63.100 -0.499 0.000 0.826 26 P CB 0.058 31.519 31.700 -0.398 0.000 1.237 27 W N -1.722 119.520 121.300 -0.097 0.000 3.025 27 W HA 0.600 5.426 4.660 0.276 0.000 0.343 27 W C -1.136 175.331 176.519 -0.086 0.000 1.246 27 W CA -1.241 56.037 57.345 -0.112 0.000 1.178 27 W CB 0.926 30.180 29.460 -0.344 0.000 1.463 27 W HN -0.456 nan 8.180 nan 0.000 0.578 28 R N 2.171 122.824 120.500 0.255 0.000 2.467 28 R HA 0.566 5.070 4.340 0.275 0.000 0.299 28 R C -1.911 174.498 176.300 0.182 0.000 1.120 28 R CA -0.545 55.655 56.100 0.167 0.000 0.940 28 R CB 0.602 30.964 30.300 0.104 0.000 1.161 28 R HN 0.781 nan 8.270 nan 0.000 0.506 29 L N 4.414 125.731 121.223 0.156 0.000 2.345 29 L HA 0.449 4.953 4.340 0.275 0.000 0.274 29 L C 1.006 177.933 176.870 0.094 0.000 0.999 29 L CA -0.489 54.392 54.840 0.068 0.000 0.849 29 L CB 1.882 43.811 42.059 -0.217 0.000 1.220 29 L HN 0.751 nan 8.230 nan 0.000 0.422 30 A N 2.858 125.754 122.820 0.126 0.000 1.930 30 A HA -0.117 4.368 4.320 0.275 0.000 0.217 30 A C 2.073 179.754 177.584 0.161 0.000 1.175 30 A CA 1.358 53.467 52.037 0.121 0.000 0.627 30 A CB -0.118 18.943 19.000 0.103 0.000 0.815 30 A HN 0.746 nan 8.150 nan 0.000 0.443 31 K N -0.631 119.908 120.400 0.232 0.000 2.217 31 K HA -0.081 4.403 4.320 0.275 0.000 0.202 31 K C 2.006 178.856 176.600 0.416 0.000 1.051 31 K CA 1.050 57.526 56.287 0.316 0.000 0.952 31 K CB 0.022 32.748 32.500 0.378 0.000 0.736 31 K HN 0.432 nan 8.250 nan 0.000 0.453 32 E N 0.935 121.309 120.200 0.290 0.000 2.076 32 E HA -0.125 4.390 4.350 0.275 0.000 0.190 32 E C 1.914 178.684 176.600 0.283 0.000 0.979 32 E CA 0.839 57.379 56.400 0.234 0.000 0.807 32 E CB 0.096 29.638 29.700 -0.265 0.000 0.761 32 E HN 0.110 nan 8.360 nan 0.000 0.454 33 M N 1.554 121.271 119.600 0.194 0.000 2.159 33 M HA -0.153 4.492 4.480 0.275 0.000 0.263 33 M C 2.089 178.523 176.300 0.224 0.000 1.063 33 M CA 1.762 57.182 55.300 0.200 0.000 1.110 33 M CB -0.281 32.386 32.600 0.111 0.000 1.374 33 M HN -0.084 nan 8.290 nan 0.000 0.411 34 K N -1.410 119.099 120.400 0.182 0.000 2.057 34 K HA -0.235 4.250 4.320 0.275 0.000 0.207 34 K C 2.180 178.842 176.600 0.104 0.000 1.049 34 K CA 1.741 58.097 56.287 0.115 0.000 0.931 34 K CB -0.618 31.953 32.500 0.117 0.000 0.714 34 K HN 0.509 nan 8.250 nan 0.000 0.440 35 Y N 0.371 120.685 120.300 0.024 0.000 2.128 35 Y HA -0.299 4.416 4.550 0.275 0.000 0.284 35 Y C 1.976 177.814 175.900 -0.102 0.000 1.154 35 Y CA 2.134 60.147 58.100 -0.146 0.000 1.149 35 Y CB -0.414 37.841 38.460 -0.341 0.000 0.976 35 Y HN 0.189 nan 8.280 nan 0.000 0.505 36 F N 0.859 120.805 119.950 -0.006 0.000 2.126 36 F HA -0.231 4.454 4.527 0.264 0.000 0.299 36 F C 2.669 178.338 175.800 -0.218 0.000 1.096 36 F CA 2.086 60.011 58.000 -0.124 0.000 1.255 36 F CB -0.448 38.565 39.000 0.021 0.000 0.997 36 F HN -0.044 nan 8.300 nan 0.000 0.479 37 R N 0.485 120.850 120.500 -0.225 0.000 2.083 37 R HA -0.186 4.319 4.340 0.275 0.000 0.237 37 R C 2.208 178.277 176.300 -0.386 0.000 1.137 37 R CA 2.192 58.089 56.100 -0.339 0.000 0.951 37 R CB -0.392 29.843 30.300 -0.109 0.000 0.851 37 R HN 0.425 nan 8.270 nan 0.000 0.434 38 E N -0.528 119.480 120.200 -0.319 0.000 2.072 38 E HA -0.130 4.385 4.350 0.275 0.000 0.190 38 E C 2.017 178.376 176.600 -0.401 0.000 0.982 38 E CA 1.306 57.530 56.400 -0.294 0.000 0.803 38 E CB 0.142 29.707 29.700 -0.225 0.000 0.755 38 E HN 0.166 nan 8.360 nan 0.000 0.453 39 V N 1.407 120.970 119.914 -0.585 0.000 2.307 39 V HA -0.245 4.039 4.120 0.275 0.000 0.245 39 V C 2.696 178.389 176.094 -0.667 0.000 1.045 39 V CA 2.257 64.175 62.300 -0.636 0.000 1.024 39 V CB -0.834 30.472 31.823 -0.861 0.000 0.651 39 V HN 0.494 nan 8.190 nan 0.000 0.449 40 T N -3.652 110.374 114.554 -0.879 0.000 2.995 40 T HA -0.121 4.393 4.350 0.275 0.000 0.269 40 T C 1.665 176.128 174.700 -0.395 0.000 1.091 40 T CA 1.682 63.260 62.100 -0.870 0.000 1.128 40 T CB -0.261 67.988 68.868 -1.032 0.000 0.891 40 T HN 0.439 nan 8.240 nan 0.000 0.492 41 T N 1.651 115.995 114.554 -0.350 0.000 2.901 41 T HA 0.351 4.866 4.350 0.275 0.000 0.252 41 T C 0.721 175.339 174.700 -0.137 0.000 1.035 41 T CA 0.087 62.070 62.100 -0.195 0.000 1.142 41 T CB -0.248 68.511 68.868 -0.182 0.000 0.869 41 T HN 0.297 nan 8.240 nan 0.000 0.442 42 L N 2.665 123.793 121.223 -0.158 0.000 2.439 42 L HA 0.327 4.832 4.340 0.275 0.000 0.269 42 L C 0.710 177.528 176.870 -0.088 0.000 1.179 42 L CA -0.280 54.491 54.840 -0.115 0.000 0.828 42 L CB 0.438 42.420 42.059 -0.128 0.000 1.106 42 L HN 0.312 nan 8.230 nan 0.000 0.467 43 T N -2.399 112.113 114.554 -0.071 0.000 2.901 43 T HA 0.335 4.849 4.350 0.275 0.000 0.293 43 T C 0.461 175.121 174.700 -0.067 0.000 1.084 43 T CA -0.933 61.128 62.100 -0.064 0.000 1.008 43 T CB 1.644 70.482 68.868 -0.051 0.000 1.170 43 T HN 0.364 nan 8.240 nan 0.000 0.509 44 N N 0.442 119.098 118.700 -0.073 0.000 2.333 44 N HA 0.028 4.933 4.740 0.275 0.000 0.178 44 N C -0.041 175.439 175.510 -0.050 0.000 1.018 44 N CA 0.723 53.735 53.050 -0.064 0.000 0.882 44 N CB -0.083 38.360 38.487 -0.073 0.000 0.984 44 N HN 0.736 nan 8.380 nan 0.000 0.434 45 D N 0.766 121.136 120.400 -0.049 0.000 2.373 45 D HA 0.063 4.867 4.640 0.275 0.000 0.227 45 D C 0.323 176.602 176.300 -0.036 0.000 1.091 45 D CA -0.437 53.540 54.000 -0.039 0.000 0.840 45 D CB 0.393 41.170 40.800 -0.038 0.000 1.060 45 D HN 0.120 nan 8.370 nan 0.000 0.502 46 N N 1.409 120.090 118.700 -0.031 0.000 2.635 46 N HA -0.188 4.717 4.740 0.275 0.000 0.191 46 N C 1.147 176.643 175.510 -0.024 0.000 1.155 46 N CA 0.823 53.856 53.050 -0.028 0.000 0.927 46 N CB -0.102 38.370 38.487 -0.025 0.000 0.976 46 N HN 0.204 nan 8.380 nan 0.000 0.448 47 S N -1.846 113.841 115.700 -0.023 0.000 2.558 47 S HA 0.137 4.772 4.470 0.275 0.000 0.217 47 S C 0.445 175.033 174.600 -0.020 0.000 0.975 47 S CA -0.361 57.828 58.200 -0.019 0.000 0.912 47 S CB 0.028 63.217 63.200 -0.018 0.000 0.776 47 S HN 0.188 nan 8.310 nan 0.000 0.526 48 K N 0.711 121.096 120.400 -0.025 0.000 2.185 48 K HA 0.522 5.007 4.320 0.275 0.000 0.240 48 K C -0.384 176.202 176.600 -0.024 0.000 0.983 48 K CA -0.654 55.617 56.287 -0.026 0.000 0.873 48 K CB 1.159 33.638 32.500 -0.035 0.000 1.118 48 K HN 0.231 nan 8.250 nan 0.000 0.441 49 Q N 0.603 120.391 119.800 -0.020 0.000 2.416 49 Q HA 0.346 4.851 4.340 0.275 0.000 0.279 49 Q C -0.821 175.174 176.000 -0.009 0.000 1.101 49 Q CA -1.133 54.663 55.803 -0.012 0.000 0.830 49 Q CB 1.819 30.557 28.738 0.000 0.000 1.402 49 Q HN 0.461 nan 8.270 nan 0.000 0.445 50 N N -0.084 118.625 118.700 0.014 0.000 2.482 50 N HA 0.388 5.293 4.740 0.275 0.000 0.279 50 N C -0.865 174.677 175.510 0.054 0.000 1.182 50 N CA -0.279 52.798 53.050 0.046 0.000 0.969 50 N CB 1.371 39.963 38.487 0.176 0.000 1.201 50 N HN 0.183 nan 8.380 nan 0.000 0.523 51 V N 0.852 120.797 119.914 0.051 0.000 2.532 51 V HA 0.356 4.640 4.120 0.275 0.000 0.295 51 V C 0.131 176.307 176.094 0.137 0.000 1.041 51 V CA -0.813 61.523 62.300 0.059 0.000 0.926 51 V CB 1.662 33.486 31.823 0.002 0.000 0.992 51 V HN 0.473 nan 8.190 nan 0.000 0.457 52 V N 3.295 123.294 119.914 0.143 0.000 2.384 52 V HA 0.665 4.949 4.120 0.275 0.000 0.287 52 V C -0.512 175.683 176.094 0.168 0.000 1.020 52 V CA -0.519 61.896 62.300 0.192 0.000 0.850 52 V CB 1.206 33.154 31.823 0.208 0.000 0.987 52 V HN 0.646 nan 8.190 nan 0.000 0.436 53 I N 6.960 127.621 120.570 0.151 0.000 2.377 53 I HA 0.688 5.022 4.170 0.275 0.000 0.293 53 I C 0.125 176.312 176.117 0.116 0.000 0.987 53 I CA -0.495 60.875 61.300 0.115 0.000 1.185 53 I CB 1.796 39.840 38.000 0.072 0.000 1.341 53 I HN 0.868 nan 8.210 nan 0.000 0.455 54 M N 4.019 123.684 119.600 0.108 0.000 2.569 54 M HA 0.719 5.363 4.480 0.275 0.000 0.279 54 M C -0.574 175.756 176.300 0.051 0.000 1.253 54 M CA -0.704 54.643 55.300 0.078 0.000 0.867 54 M CB 1.939 34.632 32.600 0.155 0.000 1.727 54 M HN 0.487 nan 8.290 nan 0.000 0.467 55 G N 0.762 109.562 108.800 -0.001 0.000 2.572 55 G HA2 0.273 4.397 3.960 0.275 0.000 0.261 55 G HA3 0.273 4.397 3.960 0.275 0.000 0.261 55 G C 0.344 175.258 174.900 0.024 0.000 1.197 55 G CA -0.557 44.529 45.100 -0.023 0.000 0.870 55 G HN 0.914 nan 8.290 nan 0.000 0.548 56 R N 0.369 120.849 120.500 -0.035 0.000 2.096 56 R HA -0.064 4.441 4.340 0.275 0.000 0.235 56 R C 2.144 178.496 176.300 0.087 0.000 1.127 56 R CA 1.476 57.578 56.100 0.002 0.000 0.968 56 R CB -0.266 29.937 30.300 -0.161 0.000 0.861 56 R HN 0.613 nan 8.270 nan 0.000 0.440 57 K N -0.789 119.621 120.400 0.017 0.000 2.155 57 K HA -0.029 4.456 4.320 0.275 0.000 0.203 57 K C 2.048 178.666 176.600 0.029 0.000 1.052 57 K CA 1.605 57.900 56.287 0.013 0.000 0.948 57 K CB -0.047 32.434 32.500 -0.032 0.000 0.728 57 K HN 0.153 nan 8.250 nan 0.000 0.448 58 T N 1.020 115.593 114.554 0.032 0.000 2.684 58 T HA -0.203 4.312 4.350 0.275 0.000 0.267 58 T C 1.224 175.987 174.700 0.105 0.000 1.036 58 T CA 1.193 63.310 62.100 0.029 0.000 1.148 58 T CB -0.271 68.597 68.868 0.001 0.000 0.863 58 T HN 0.483 nan 8.240 nan 0.000 0.436 59 W N 2.122 123.421 121.300 -0.002 0.000 2.338 59 W HA -0.130 4.542 4.660 0.021 0.000 0.304 59 W C 1.756 178.289 176.519 0.024 0.000 1.212 59 W CA 1.295 58.662 57.345 0.037 0.000 1.264 59 W CB -0.207 29.295 29.460 0.070 0.000 1.142 59 W HN 0.402 nan 8.180 nan 0.000 0.512 60 E N 0.151 120.433 120.200 0.137 0.000 2.204 60 E HA -0.188 4.326 4.350 0.275 0.000 0.194 60 E C 2.302 178.832 176.600 -0.118 0.000 0.989 60 E CA 1.628 58.026 56.400 -0.004 0.000 0.824 60 E CB -0.212 29.538 29.700 0.084 0.000 0.756 60 E HN 0.235 nan 8.360 nan 0.000 0.477 61 S N 0.340 115.981 115.700 -0.097 0.000 2.489 61 S HA -0.003 4.632 4.470 0.275 0.000 0.228 61 S C 0.942 175.458 174.600 -0.140 0.000 0.995 61 S CA -0.071 58.061 58.200 -0.113 0.000 0.934 61 S CB -0.183 62.960 63.200 -0.094 0.000 0.771 61 S HN 0.039 nan 8.310 nan 0.000 0.522 62 I N 2.998 123.454 120.570 -0.190 0.000 2.496 62 I HA 0.279 4.614 4.170 0.275 0.000 0.285 62 I C -2.340 173.642 176.117 -0.225 0.000 1.080 62 I CA -2.539 58.660 61.300 -0.169 0.000 1.404 62 I CB 0.783 38.657 38.000 -0.210 0.000 1.403 62 I HN 0.020 nan 8.210 nan 0.000 0.539 63 P HA -0.041 nan 4.420 nan 0.000 0.264 63 P C 0.083 177.178 177.300 -0.342 0.000 1.183 63 P CA 0.173 63.085 63.100 -0.315 0.000 0.763 63 P CB 0.424 31.776 31.700 -0.581 0.000 0.807 64 Q N 2.290 121.903 119.800 -0.311 0.000 2.181 64 Q HA -0.222 4.282 4.340 0.275 0.000 0.205 64 Q C 1.243 177.119 176.000 -0.207 0.000 0.980 64 Q CA 1.530 57.186 55.803 -0.246 0.000 0.862 64 Q CB -0.253 28.381 28.738 -0.172 0.000 0.905 64 Q HN 0.505 nan 8.270 nan 0.000 0.429 65 K N -0.465 119.758 120.400 -0.295 0.000 2.459 65 K HA -0.010 4.475 4.320 0.275 0.000 0.193 65 K C 0.556 177.183 176.600 0.046 0.000 1.030 65 K CA 0.326 56.510 56.287 -0.173 0.000 1.026 65 K CB 0.378 32.737 32.500 -0.235 0.000 0.809 65 K HN 0.099 nan 8.250 nan 0.000 0.504 66 F N 0.934 120.837 119.950 -0.079 0.000 2.678 66 F HA 0.169 4.850 4.527 0.256 0.000 0.305 66 F C 0.562 176.316 175.800 -0.077 0.000 1.090 66 F CA -0.419 57.546 58.000 -0.060 0.000 1.272 66 F CB 0.082 39.051 39.000 -0.051 0.000 1.060 66 F HN -0.111 nan 8.300 nan 0.000 0.576 67 R N 0.951 121.460 120.500 0.016 0.000 2.740 67 R HA 0.592 5.096 4.340 0.275 0.000 0.282 67 R C -3.052 173.271 176.300 0.038 0.000 0.969 67 R CA -1.705 54.337 56.100 -0.097 0.000 0.918 67 R CB 1.164 31.089 30.300 -0.626 0.000 1.175 67 R HN -0.211 nan 8.270 nan 0.000 0.464 68 P HA 0.060 nan 4.420 nan 0.000 0.272 68 P C -0.196 177.228 177.300 0.207 0.000 1.223 68 P CA -0.351 62.968 63.100 0.364 0.000 0.784 68 P CB 0.698 32.637 31.700 0.399 0.000 0.923 69 L N 3.288 124.642 121.223 0.218 0.000 2.534 69 L HA 0.094 4.599 4.340 0.275 0.000 0.271 69 L C -1.851 175.080 176.870 0.101 0.000 1.178 69 L CA -1.513 53.415 54.840 0.146 0.000 0.907 69 L CB -0.562 41.597 42.059 0.166 0.000 1.164 69 L HN 0.219 nan 8.230 nan 0.000 0.482 70 P HA 0.038 nan 4.420 nan 0.000 0.269 70 P C -0.176 177.133 177.300 0.015 0.000 1.209 70 P CA -0.150 62.973 63.100 0.039 0.000 0.776 70 P CB 0.473 32.184 31.700 0.019 0.000 0.876 71 K N -0.854 119.557 120.400 0.018 0.000 3.407 71 K HA -0.204 4.281 4.320 0.275 0.000 0.312 71 K C -0.248 176.354 176.600 0.002 0.000 1.302 71 K CA 1.094 57.383 56.287 0.002 0.000 0.931 71 K CB -1.787 30.700 32.500 -0.020 0.000 1.257 71 K HN 0.601 nan 8.250 nan 0.000 0.454 72 R N -0.348 120.168 120.500 0.025 0.000 2.744 72 R HA 0.558 5.063 4.340 0.275 0.000 0.279 72 R C 0.152 176.499 176.300 0.078 0.000 0.977 72 R CA -0.899 55.224 56.100 0.039 0.000 0.906 72 R CB 1.445 31.761 30.300 0.027 0.000 1.197 72 R HN -0.023 nan 8.270 nan 0.000 0.463 73 I N 2.248 122.864 120.570 0.077 0.000 2.471 73 I HA 0.057 4.392 4.170 0.275 0.000 0.286 73 I C 0.100 176.300 176.117 0.139 0.000 1.079 73 I CA 0.253 61.621 61.300 0.114 0.000 1.398 73 I CB 0.383 38.422 38.000 0.065 0.000 1.403 73 I HN 0.390 nan 8.210 nan 0.000 0.530 74 N N 5.669 124.481 118.700 0.186 0.000 2.456 74 N HA 0.466 5.371 4.740 0.275 0.000 0.288 74 N C -1.130 174.486 175.510 0.177 0.000 1.059 74 N CA -0.538 52.630 53.050 0.195 0.000 0.946 74 N CB 2.534 41.171 38.487 0.250 0.000 1.150 74 N HN 0.203 nan 8.380 nan 0.000 0.479 75 V N 2.532 122.532 119.914 0.143 0.000 2.531 75 V HA 0.346 4.631 4.120 0.275 0.000 0.301 75 V C -0.112 176.040 176.094 0.098 0.000 1.034 75 V CA -0.753 61.623 62.300 0.127 0.000 0.865 75 V CB 1.886 33.761 31.823 0.086 0.000 0.995 75 V HN 0.316 nan 8.190 nan 0.000 0.424 76 V N 5.333 125.292 119.914 0.076 0.000 2.459 76 V HA 0.573 4.858 4.120 0.275 0.000 0.295 76 V C -0.140 176.054 176.094 0.168 0.000 1.029 76 V CA -0.724 61.609 62.300 0.054 0.000 0.874 76 V CB 2.009 33.734 31.823 -0.162 0.000 0.985 76 V HN 0.748 nan 8.190 nan 0.000 0.438 77 V N 1.902 121.860 119.914 0.073 0.000 2.435 77 V HA 0.951 5.236 4.120 0.275 0.000 0.290 77 V C -0.191 175.765 176.094 -0.230 0.000 1.030 77 V CA -0.206 62.104 62.300 0.017 0.000 0.881 77 V CB 1.443 33.269 31.823 0.005 0.000 0.983 77 V HN 0.893 nan 8.190 nan 0.000 0.445 78 S N 3.811 119.201 115.700 -0.516 0.000 2.536 78 S HA 0.510 5.144 4.470 0.275 0.000 0.271 78 S C 0.537 174.827 174.600 -0.517 0.000 1.134 78 S CA -0.877 56.851 58.200 -0.787 0.000 0.897 78 S CB 2.170 64.282 63.200 -1.813 0.000 1.094 78 S HN 0.847 nan 8.310 nan 0.000 0.473 79 R N 1.659 121.963 120.500 -0.325 0.000 2.280 79 R HA -0.003 4.501 4.340 0.275 0.000 0.207 79 R C 1.767 177.971 176.300 -0.159 0.000 1.043 79 R CA 1.212 57.209 56.100 -0.172 0.000 1.006 79 R CB -0.287 29.944 30.300 -0.116 0.000 0.885 79 R HN 0.731 nan 8.270 nan 0.000 0.467 80 S N -0.202 115.340 115.700 -0.264 0.000 2.593 80 S HA 0.071 4.706 4.470 0.275 0.000 0.217 80 S C 0.499 175.125 174.600 0.043 0.000 0.966 80 S CA -0.254 57.869 58.200 -0.128 0.000 0.914 80 S CB -0.078 63.029 63.200 -0.156 0.000 0.776 80 S HN -0.054 nan 8.310 nan 0.000 0.523 81 F N 2.672 122.587 119.950 -0.059 0.000 2.375 81 F HA 0.425 5.117 4.527 0.275 0.000 0.313 81 F C 1.437 177.232 175.800 -0.008 0.000 1.176 81 F CA -1.812 56.164 58.000 -0.040 0.000 1.142 81 F CB 0.130 39.083 39.000 -0.079 0.000 1.275 81 F HN -0.011 nan 8.300 nan 0.000 0.544 82 D N -0.269 120.258 120.400 0.212 0.000 2.162 82 D HA 0.207 5.012 4.640 0.275 0.000 0.203 82 D C 1.130 177.481 176.300 0.084 0.000 0.967 82 D CA 1.295 55.360 54.000 0.108 0.000 0.840 82 D CB 0.186 41.024 40.800 0.064 0.000 0.972 82 D HN 0.623 nan 8.370 nan 0.000 0.482 83 G N -0.072 108.785 108.800 0.094 0.000 2.435 83 G HA2 0.131 4.256 3.960 0.275 0.000 0.296 83 G HA3 0.131 4.256 3.960 0.275 0.000 0.296 83 G C -0.092 174.855 174.900 0.078 0.000 1.240 83 G CA -0.015 45.127 45.100 0.070 0.000 0.872 83 G HN 0.065 nan 8.290 nan 0.000 0.480 84 E N -1.074 119.161 120.200 0.058 0.000 2.299 84 E HA 0.274 4.789 4.350 0.275 0.000 0.193 84 E C 0.271 176.908 176.600 0.061 0.000 0.998 84 E CA 0.516 56.947 56.400 0.052 0.000 0.851 84 E CB 0.775 30.493 29.700 0.030 0.000 0.795 84 E HN 0.416 nan 8.360 nan 0.000 0.492 85 L N 0.712 121.979 121.223 0.073 0.000 2.929 85 L HA 0.325 4.830 4.340 0.275 0.000 0.246 85 L C -1.734 175.236 176.870 0.168 0.000 0.960 85 L CA -0.229 54.670 54.840 0.100 0.000 1.056 85 L CB 1.705 43.773 42.059 0.014 0.000 1.437 85 L HN 0.032 nan 8.230 nan 0.000 0.514 86 R N 3.493 124.108 120.500 0.192 0.000 2.513 86 R HA 0.494 4.998 4.340 0.275 0.000 0.301 86 R C -0.790 175.484 176.300 -0.042 0.000 0.968 86 R CA -0.783 55.367 56.100 0.082 0.000 0.872 86 R CB 1.498 31.793 30.300 -0.009 0.000 1.177 86 R HN 0.550 nan 8.270 nan 0.000 0.444 87 K N 3.678 123.945 120.400 -0.223 0.000 2.412 87 K HA 0.049 4.534 4.320 0.275 0.000 0.284 87 K C 0.657 176.973 176.600 -0.473 0.000 1.046 87 K CA 0.009 55.873 56.287 -0.705 0.000 0.999 87 K CB 0.882 32.994 32.500 -0.647 0.000 0.941 87 K HN 0.557 nan 8.250 nan 0.000 0.474 88 V N 0.190 119.766 119.914 -0.564 0.000 3.455 88 V HA 0.351 4.636 4.120 0.275 0.000 0.250 88 V C 0.244 176.104 176.094 -0.390 0.000 1.230 88 V CA 0.173 62.168 62.300 -0.507 0.000 1.105 88 V CB 0.262 31.600 31.823 -0.808 0.000 0.850 88 V HN 0.702 nan 8.190 nan 0.000 0.461 89 E N 0.052 120.024 120.200 -0.381 0.000 2.429 89 E HA 0.297 4.812 4.350 0.275 0.000 0.280 89 E C -1.702 174.768 176.600 -0.215 0.000 1.068 89 E CA -0.596 55.662 56.400 -0.236 0.000 0.837 89 E CB 1.891 31.490 29.700 -0.168 0.000 1.357 89 E HN 0.281 nan 8.360 nan 0.000 0.455 90 D N 0.143 120.469 120.400 -0.124 0.000 2.450 90 D HA 0.258 5.063 4.640 0.275 0.000 0.247 90 D C 1.128 177.397 176.300 -0.051 0.000 1.162 90 D CA 1.767 55.715 54.000 -0.087 0.000 0.879 90 D CB 0.592 41.368 40.800 -0.040 0.000 1.163 90 D HN 0.743 nan 8.370 nan 0.000 0.472 91 G N 2.319 111.096 108.800 -0.038 0.000 2.199 91 G HA2 -0.266 3.859 3.960 0.275 0.000 0.254 91 G HA3 -0.266 3.859 3.960 0.275 0.000 0.254 91 G C 0.372 175.298 174.900 0.043 0.000 0.982 91 G CA -0.133 44.994 45.100 0.045 0.000 0.632 91 G HN 0.535 nan 8.290 nan 0.000 0.529 92 I N 0.422 120.918 120.570 -0.123 0.000 2.447 92 I HA 0.520 4.855 4.170 0.275 0.000 0.287 92 I C -0.498 175.403 176.117 -0.360 0.000 1.023 92 I CA -1.122 60.074 61.300 -0.173 0.000 1.083 92 I CB 1.391 39.233 38.000 -0.264 0.000 1.245 92 I HN 0.032 nan 8.210 nan 0.000 0.434 93 Y N 4.000 124.210 120.300 -0.150 0.000 2.457 93 Y HA 0.486 5.204 4.550 0.279 0.000 0.333 93 Y C 0.075 175.932 175.900 -0.073 0.000 1.119 93 Y CA -0.479 57.537 58.100 -0.139 0.000 1.143 93 Y CB 1.589 40.014 38.460 -0.059 0.000 1.230 93 Y HN 0.455 nan 8.280 nan 0.000 0.469 94 H N 0.329 119.324 119.070 -0.124 0.000 2.524 94 H HA 0.544 5.260 4.556 0.266 0.000 0.353 94 H C -1.005 174.333 175.328 0.016 0.000 1.136 94 H CA -0.859 55.045 56.048 -0.241 0.000 1.193 94 H CB 2.179 31.417 29.762 -0.874 0.000 1.558 94 H HN 0.519 nan 8.280 nan 0.000 0.515 95 S N 1.361 117.242 115.700 0.302 0.000 2.541 95 S HA 0.059 4.694 4.470 0.275 0.000 0.280 95 S C 0.074 174.822 174.600 0.246 0.000 1.112 95 S CA -1.012 57.319 58.200 0.218 0.000 0.925 95 S CB 0.761 64.039 63.200 0.131 0.000 1.067 95 S HN 0.862 nan 8.310 nan 0.000 0.479 96 N N 2.136 120.935 118.700 0.165 0.000 2.313 96 N HA 0.159 5.064 4.740 0.275 0.000 0.207 96 N C -0.409 175.119 175.510 0.030 0.000 1.141 96 N CA -0.192 52.908 53.050 0.082 0.000 0.830 96 N CB 0.531 39.065 38.487 0.078 0.000 1.008 96 N HN 0.280 nan 8.380 nan 0.000 0.481 97 S N 0.040 115.764 115.700 0.039 0.000 2.653 97 S HA 0.239 4.873 4.470 0.275 0.000 0.268 97 S C 0.300 174.914 174.600 0.024 0.000 1.153 97 S CA -0.795 57.418 58.200 0.022 0.000 1.036 97 S CB 0.245 63.458 63.200 0.022 0.000 1.103 97 S HN 0.097 nan 8.310 nan 0.000 0.466 98 L N 6.319 127.552 121.223 0.017 0.000 2.013 98 L HA -0.003 4.501 4.340 0.275 0.000 0.212 98 L C 2.343 179.225 176.870 0.021 0.000 1.073 98 L CA 2.050 56.904 54.840 0.022 0.000 0.753 98 L CB -0.444 41.629 42.059 0.023 0.000 0.890 98 L HN 0.787 nan 8.230 nan 0.000 0.432 99 R N -0.752 119.761 120.500 0.021 0.000 2.066 99 R HA -0.091 4.414 4.340 0.275 0.000 0.232 99 R C 2.002 178.309 176.300 0.012 0.000 1.131 99 R CA 1.428 57.539 56.100 0.019 0.000 0.955 99 R CB -0.485 29.828 30.300 0.021 0.000 0.851 99 R HN 0.466 nan 8.270 nan 0.000 0.432 100 N N 0.514 119.222 118.700 0.013 0.000 2.331 100 N HA -0.130 4.775 4.740 0.275 0.000 0.180 100 N C 2.016 177.529 175.510 0.005 0.000 1.019 100 N CA 1.319 54.374 53.050 0.009 0.000 0.881 100 N CB -0.452 38.044 38.487 0.014 0.000 0.972 100 N HN 0.414 nan 8.380 nan 0.000 0.435 101 C N 0.142 119.448 119.300 0.010 0.000 2.435 101 C HA 0.136 4.760 4.460 0.275 0.000 0.279 101 C C 2.538 177.517 174.990 -0.019 0.000 1.321 101 C CA -0.029 58.989 59.018 -0.001 0.000 1.752 101 C CB -1.351 26.398 27.740 0.015 0.000 1.959 101 C HN 0.297 nan 8.230 nan 0.000 0.500 102 L N 1.143 122.359 121.223 -0.011 0.000 2.056 102 L HA -0.089 4.416 4.340 0.275 0.000 0.207 102 L C 3.086 179.942 176.870 -0.024 0.000 1.078 102 L CA 2.054 56.883 54.840 -0.019 0.000 0.749 102 L CB -1.003 41.051 42.059 -0.008 0.000 0.901 102 L HN 0.366 nan 8.230 nan 0.000 0.433 103 T N -0.158 114.387 114.554 -0.016 0.000 2.720 103 T HA -0.186 4.328 4.350 0.275 0.000 0.268 103 T C 1.940 176.625 174.700 -0.025 0.000 1.037 103 T CA 1.392 63.482 62.100 -0.017 0.000 1.144 103 T CB -0.167 68.695 68.868 -0.010 0.000 0.864 103 T HN 0.455 nan 8.240 nan 0.000 0.444 104 A N 0.987 123.790 122.820 -0.029 0.000 1.897 104 A HA 0.110 4.595 4.320 0.275 0.000 0.215 104 A C 2.214 179.761 177.584 -0.061 0.000 1.181 104 A CA 1.002 53.016 52.037 -0.038 0.000 0.620 104 A CB -0.702 18.276 19.000 -0.036 0.000 0.821 104 A HN 0.473 nan 8.150 nan 0.000 0.443 105 L N -0.488 120.691 121.223 -0.073 0.000 2.291 105 L HA -0.134 4.371 4.340 0.275 0.000 0.214 105 L C 2.376 179.203 176.870 -0.070 0.000 1.120 105 L CA 0.670 55.453 54.840 -0.094 0.000 0.799 105 L CB -0.275 41.725 42.059 -0.099 0.000 0.925 105 L HN 0.388 nan 8.230 nan 0.000 0.446 106 Q N -0.527 119.242 119.800 -0.051 0.000 2.451 106 Q HA 0.026 4.531 4.340 0.275 0.000 0.206 106 Q C 1.037 177.016 176.000 -0.035 0.000 0.947 106 Q CA 0.152 55.930 55.803 -0.041 0.000 0.937 106 Q CB 0.244 28.963 28.738 -0.031 0.000 1.025 106 Q HN 0.300 nan 8.270 nan 0.000 0.511 107 S N 1.289 116.967 115.700 -0.036 0.000 2.466 107 S HA 0.038 4.672 4.470 0.275 0.000 0.286 107 S C 1.367 175.950 174.600 -0.029 0.000 1.221 107 S CA 0.061 58.244 58.200 -0.029 0.000 1.091 107 S CB 0.550 63.733 63.200 -0.027 0.000 0.956 107 S HN 0.369 nan 8.310 nan 0.000 0.501 108 S N 5.777 121.463 115.700 -0.023 0.000 2.419 108 S HA -0.091 4.544 4.470 0.275 0.000 0.233 108 S C 1.691 176.279 174.600 -0.019 0.000 1.016 108 S CA 0.835 59.022 58.200 -0.022 0.000 0.974 108 S CB -0.569 62.621 63.200 -0.017 0.000 0.786 108 S HN 0.760 nan 8.310 nan 0.000 0.492 109 L N 0.914 122.127 121.223 -0.017 0.000 2.093 109 L HA 0.041 4.546 4.340 0.275 0.000 0.208 109 L C 3.154 180.014 176.870 -0.016 0.000 1.085 109 L CA 1.169 56.001 54.840 -0.013 0.000 0.755 109 L CB -0.760 41.293 42.059 -0.010 0.000 0.904 109 L HN 0.479 nan 8.230 nan 0.000 0.435 110 A N 0.927 123.734 122.820 -0.022 0.000 1.898 110 A HA -0.162 4.322 4.320 0.275 0.000 0.214 110 A C 1.918 179.481 177.584 -0.034 0.000 1.183 110 A CA 1.518 53.539 52.037 -0.027 0.000 0.622 110 A CB -0.670 18.307 19.000 -0.037 0.000 0.824 110 A HN 0.672 nan 8.150 nan 0.000 0.444 111 N N -1.216 117.460 118.700 -0.041 0.000 2.280 111 N HA 0.014 4.918 4.740 0.275 0.000 0.192 111 N C -0.328 175.162 175.510 -0.033 0.000 1.109 111 N CA 0.680 53.702 53.050 -0.047 0.000 0.855 111 N CB -0.097 38.353 38.487 -0.061 0.000 0.974 111 N HN 0.464 nan 8.380 nan 0.000 0.482 112 E N 0.170 120.355 120.200 -0.024 0.000 2.805 112 E HA -0.256 4.258 4.350 0.275 0.000 0.266 112 E C -0.723 175.865 176.600 -0.021 0.000 1.092 112 E CA 0.372 56.761 56.400 -0.019 0.000 0.781 112 E CB -1.379 28.313 29.700 -0.014 0.000 1.379 112 E HN 0.508 nan 8.360 nan 0.000 0.433 113 N N -0.804 117.881 118.700 -0.026 0.000 2.721 113 N HA -0.213 4.692 4.740 0.275 0.000 0.249 113 N C -0.018 175.474 175.510 -0.029 0.000 1.072 113 N CA 1.796 54.830 53.050 -0.028 0.000 0.710 113 N CB -0.773 37.700 38.487 -0.023 0.000 0.993 113 N HN 0.509 nan 8.380 nan 0.000 0.547 114 K N -0.586 119.796 120.400 -0.030 0.000 2.387 114 K HA 0.248 4.732 4.320 0.275 0.000 0.203 114 K C 0.200 176.779 176.600 -0.034 0.000 1.030 114 K CA -0.216 56.054 56.287 -0.028 0.000 1.099 114 K CB 0.952 33.440 32.500 -0.020 0.000 0.863 114 K HN 0.091 nan 8.250 nan 0.000 0.529 115 I N 1.438 121.982 120.570 -0.044 0.000 2.353 115 I HA 0.108 4.442 4.170 0.275 0.000 0.293 115 I C 1.344 177.425 176.117 -0.060 0.000 0.992 115 I CA 0.079 61.348 61.300 -0.052 0.000 1.268 115 I CB 1.465 39.427 38.000 -0.064 0.000 1.387 115 I HN 0.165 nan 8.210 nan 0.000 0.478 116 E N 5.594 125.754 120.200 -0.065 0.000 2.079 116 E HA 0.125 4.639 4.350 0.275 0.000 0.191 116 E C 0.284 176.806 176.600 -0.130 0.000 0.961 116 E CA 0.553 56.901 56.400 -0.085 0.000 0.823 116 E CB 0.696 30.350 29.700 -0.078 0.000 0.789 116 E HN 0.519 nan 8.360 nan 0.000 0.459 117 R N -0.220 120.183 120.500 -0.162 0.000 2.867 117 R HA 0.531 5.036 4.340 0.275 0.000 0.268 117 R C -1.090 175.046 176.300 -0.273 0.000 1.014 117 R CA -0.779 55.143 56.100 -0.297 0.000 0.946 117 R CB 1.906 31.856 30.300 -0.583 0.000 1.208 117 R HN 0.009 nan 8.270 nan 0.000 0.477 118 I N 1.935 122.317 120.570 -0.312 0.000 2.362 118 I HA 0.307 4.641 4.170 0.275 0.000 0.289 118 I C -1.121 174.817 176.117 -0.299 0.000 0.994 118 I CA -0.545 60.634 61.300 -0.202 0.000 1.158 118 I CB 1.013 38.946 38.000 -0.113 0.000 1.315 118 I HN 0.364 nan 8.210 nan 0.000 0.451 119 Y N 6.280 126.579 120.300 -0.001 0.000 2.352 119 Y HA 0.517 5.231 4.550 0.273 0.000 0.339 119 Y C 0.094 176.027 175.900 0.055 0.000 0.992 119 Y CA -0.617 57.497 58.100 0.024 0.000 1.100 119 Y CB 1.581 40.058 38.460 0.029 0.000 1.192 119 Y HN 0.353 nan 8.280 nan 0.000 0.458 120 I N 5.832 126.526 120.570 0.206 0.000 2.304 120 I HA 0.218 4.553 4.170 0.275 0.000 0.291 120 I C 0.741 177.042 176.117 0.307 0.000 1.018 120 I CA -0.161 61.244 61.300 0.174 0.000 1.260 120 I CB 0.808 38.852 38.000 0.073 0.000 1.390 120 I HN 0.661 nan 8.210 nan 0.000 0.475 121 I N 3.168 123.894 120.570 0.260 0.000 3.914 121 I HA 0.667 5.002 4.170 0.275 0.000 0.333 121 I C 0.543 176.723 176.117 0.105 0.000 1.449 121 I CA -0.247 61.249 61.300 0.327 0.000 1.135 121 I CB 0.096 38.343 38.000 0.412 0.000 1.073 121 I HN 0.671 nan 8.210 nan 0.000 0.401 122 G N 0.111 108.733 108.800 -0.297 0.000 2.371 122 G HA2 0.251 4.375 3.960 0.275 0.000 0.663 122 G HA3 0.251 4.375 3.960 0.275 0.000 0.663 122 G C -0.411 174.202 174.900 -0.478 0.000 1.311 122 G CA -0.549 44.019 45.100 -0.885 0.000 0.985 122 G HN 0.522 nan 8.290 nan 0.000 0.566 123 G N -1.193 107.372 108.800 -0.391 0.000 3.019 123 G HA2 0.660 4.785 3.960 0.275 0.000 0.152 123 G HA3 0.660 4.785 3.960 0.275 0.000 0.152 123 G C 1.547 176.236 174.900 -0.352 0.000 1.320 123 G CA 0.891 45.757 45.100 -0.391 0.000 1.013 123 G HN 1.881 nan 8.290 nan 0.000 0.593 124 G N -0.572 108.203 108.800 -0.043 0.000 2.440 124 G HA2 -0.197 3.927 3.960 0.275 0.000 0.218 124 G HA3 -0.197 3.927 3.960 0.275 0.000 0.218 124 G C 1.456 176.411 174.900 0.092 0.000 1.154 124 G CA 1.515 46.687 45.100 0.120 0.000 0.767 124 G HN 0.605 nan 8.290 nan 0.000 0.552 125 E N -0.145 120.065 120.200 0.017 0.000 2.047 125 E HA -0.098 4.417 4.350 0.275 0.000 0.191 125 E C 2.510 179.130 176.600 0.033 0.000 0.987 125 E CA 0.626 57.042 56.400 0.027 0.000 0.799 125 E CB -0.083 29.614 29.700 -0.004 0.000 0.752 125 E HN 0.317 nan 8.360 nan 0.000 0.449 126 I N 0.635 121.184 120.570 -0.035 0.000 2.226 126 I HA -0.248 4.087 4.170 0.275 0.000 0.245 126 I C 2.121 178.302 176.117 0.107 0.000 1.100 126 I CA 1.321 62.606 61.300 -0.026 0.000 1.374 126 I CB -1.215 36.703 38.000 -0.136 0.000 1.057 126 I HN 0.243 nan 8.210 nan 0.000 0.413 127 Y N 1.347 121.754 120.300 0.179 0.000 2.293 127 Y HA -0.112 4.605 4.550 0.278 0.000 0.291 127 Y C 2.743 178.792 175.900 0.248 0.000 1.137 127 Y CA 0.720 59.007 58.100 0.312 0.000 1.202 127 Y CB -0.844 37.778 38.460 0.271 0.000 0.990 127 Y HN 0.149 nan 8.280 nan 0.000 0.537 128 R N -0.001 120.685 120.500 0.310 0.000 2.103 128 R HA -0.233 4.272 4.340 0.275 0.000 0.242 128 R C 1.809 178.225 176.300 0.194 0.000 1.142 128 R CA 1.884 58.103 56.100 0.197 0.000 0.960 128 R CB -0.387 29.993 30.300 0.135 0.000 0.858 128 R HN 0.485 nan 8.270 nan 0.000 0.439 129 Q N -0.717 119.193 119.800 0.184 0.000 2.403 129 Q HA 0.086 4.591 4.340 0.275 0.000 0.203 129 Q C 1.158 177.271 176.000 0.188 0.000 0.932 129 Q CA 0.401 56.295 55.803 0.151 0.000 0.945 129 Q CB 0.756 29.554 28.738 0.100 0.000 1.045 129 Q HN 0.152 nan 8.270 nan 0.000 0.511 130 S N -0.114 115.756 115.700 0.283 0.000 2.535 130 S HA 0.116 4.751 4.470 0.275 0.000 0.214 130 S C 1.556 176.403 174.600 0.411 0.000 0.980 130 S CA -0.023 58.355 58.200 0.297 0.000 0.907 130 S CB 0.238 63.623 63.200 0.309 0.000 0.790 130 S HN 0.314 nan 8.310 nan 0.000 0.510 131 M N 1.419 121.302 119.600 0.471 0.000 2.213 131 M HA -0.021 4.623 4.480 0.275 0.000 0.263 131 M C 0.671 177.263 176.300 0.488 0.000 1.062 131 M CA 1.264 56.910 55.300 0.576 0.000 1.105 131 M CB -0.853 31.984 32.600 0.395 0.000 1.385 131 M HN 0.092 nan 8.290 nan 0.000 0.417 132 D N -0.250 120.325 120.400 0.293 0.000 2.340 132 D HA 0.190 4.995 4.640 0.275 0.000 0.217 132 D C 1.747 178.143 176.300 0.160 0.000 1.081 132 D CA 0.270 54.390 54.000 0.200 0.000 0.842 132 D CB 0.452 41.332 40.800 0.133 0.000 0.934 132 D HN 0.318 nan 8.370 nan 0.000 0.511 133 L N -0.548 120.781 121.223 0.176 0.000 2.577 133 L HA 0.345 4.850 4.340 0.275 0.000 0.225 133 L C 1.106 178.027 176.870 0.085 0.000 1.053 133 L CA -0.051 54.851 54.840 0.103 0.000 0.866 133 L CB 0.084 42.190 42.059 0.078 0.000 1.132 133 L HN -0.148 nan 8.230 nan 0.000 0.486 134 A N 0.286 123.172 122.820 0.110 0.000 2.388 134 A HA 0.117 4.601 4.320 0.275 0.000 0.257 134 A C 0.389 178.065 177.584 0.154 0.000 1.095 134 A CA -0.261 51.776 52.037 0.001 0.000 0.791 134 A CB 0.268 19.021 19.000 -0.411 0.000 1.029 134 A HN 0.169 nan 8.150 nan 0.000 0.489 135 D N -0.037 120.393 120.400 0.051 0.000 2.213 135 D HA 0.069 4.874 4.640 0.275 0.000 0.205 135 D C -0.011 176.194 176.300 -0.158 0.000 0.961 135 D CA 1.544 55.522 54.000 -0.037 0.000 0.853 135 D CB 0.100 40.852 40.800 -0.079 0.000 0.967 135 D HN 0.763 nan 8.370 nan 0.000 0.496 136 H N -2.647 116.512 119.070 0.148 0.000 3.008 136 H HA 0.371 5.092 4.556 0.274 0.000 0.354 136 H C -1.371 173.842 175.328 -0.191 0.000 1.252 136 H CA -0.825 55.280 56.048 0.094 0.000 1.117 136 H CB 1.242 30.974 29.762 -0.050 0.000 1.857 136 H HN -0.151 nan 8.280 nan 0.000 0.547 137 W N 1.680 122.973 121.300 -0.012 0.000 2.739 137 W HA 0.525 5.350 4.660 0.275 0.000 0.331 137 W C -1.101 175.449 176.519 0.051 0.000 1.049 137 W CA -0.550 56.755 57.345 -0.067 0.000 1.234 137 W CB 1.394 30.657 29.460 -0.328 0.000 1.404 137 W HN 0.180 nan 8.180 nan 0.000 0.477 138 L N 5.520 126.953 121.223 0.350 0.000 2.264 138 L HA 0.494 4.999 4.340 0.275 0.000 0.287 138 L C -0.343 176.741 176.870 0.357 0.000 1.039 138 L CA -0.478 54.575 54.840 0.355 0.000 0.829 138 L CB 0.277 42.581 42.059 0.409 0.000 1.211 138 L HN 0.325 nan 8.230 nan 0.000 0.427 139 I N 2.563 123.309 120.570 0.293 0.000 2.389 139 I HA 0.237 4.571 4.170 0.275 0.000 0.288 139 I C 0.037 176.270 176.117 0.193 0.000 0.999 139 I CA -0.353 61.049 61.300 0.170 0.000 1.129 139 I CB 2.073 40.070 38.000 -0.004 0.000 1.288 139 I HN 0.437 nan 8.210 nan 0.000 0.444 140 T N 6.345 121.000 114.554 0.168 0.000 2.728 140 T HA 0.230 4.745 4.350 0.275 0.000 0.296 140 T C -0.004 174.667 174.700 -0.048 0.000 0.940 140 T CA -0.526 61.630 62.100 0.093 0.000 1.013 140 T CB 0.216 69.143 68.868 0.097 0.000 0.912 140 T HN 0.380 nan 8.240 nan 0.000 0.484 141 K N 3.929 124.303 120.400 -0.044 0.000 2.262 141 K HA 0.424 4.908 4.320 0.275 0.000 0.282 141 K C -0.346 176.148 176.600 -0.177 0.000 1.066 141 K CA -0.288 55.931 56.287 -0.113 0.000 0.901 141 K CB 0.849 33.295 32.500 -0.090 0.000 1.089 141 K HN 0.538 nan 8.250 nan 0.000 0.476 142 I N 3.990 124.377 120.570 -0.304 0.000 2.359 142 I HA 0.335 4.670 4.170 0.275 0.000 0.294 142 I C -0.240 175.644 176.117 -0.387 0.000 0.987 142 I CA -0.592 60.468 61.300 -0.399 0.000 1.225 142 I CB 1.293 38.789 38.000 -0.840 0.000 1.366 142 I HN 0.411 nan 8.210 nan 0.000 0.466 143 M N 7.553 126.948 119.600 -0.341 0.000 2.327 143 M HA 0.432 5.076 4.480 0.275 0.000 0.298 143 M C -2.667 173.589 176.300 -0.074 0.000 1.065 143 M CA -1.674 53.308 55.300 -0.530 0.000 0.916 143 M CB 2.555 34.439 32.600 -1.195 0.000 1.630 143 M HN 0.163 nan 8.290 nan 0.000 0.442 144 P HA 0.235 nan 4.420 nan 0.000 0.275 144 P C -0.947 176.377 177.300 0.040 0.000 1.227 144 P CA -0.226 62.897 63.100 0.037 0.000 0.781 144 P CB 0.408 32.154 31.700 0.077 0.000 0.906 145 L N 5.501 126.688 121.223 -0.060 0.000 2.472 145 L HA 0.166 4.671 4.340 0.275 0.000 0.260 145 L C -1.007 175.883 176.870 0.034 0.000 1.209 145 L CA -1.507 53.338 54.840 0.008 0.000 0.817 145 L CB -0.129 41.903 42.059 -0.044 0.000 1.106 145 L HN 0.314 nan 8.230 nan 0.000 0.479 146 P HA -0.187 nan 4.420 nan 0.000 0.217 146 P C 0.562 177.874 177.300 0.020 0.000 1.151 146 P CA 1.395 64.530 63.100 0.059 0.000 0.849 146 P CB 0.172 31.899 31.700 0.046 0.000 0.787 147 E N -1.915 118.281 120.200 -0.006 0.000 2.476 147 E HA 0.048 4.563 4.350 0.275 0.000 0.191 147 E C -0.001 176.575 176.600 -0.040 0.000 1.064 147 E CA 0.211 56.600 56.400 -0.019 0.000 0.866 147 E CB -0.179 29.509 29.700 -0.020 0.000 0.952 147 E HN 0.192 nan 8.360 nan 0.000 0.492 148 T N 1.363 115.879 114.554 -0.065 0.000 2.806 148 T HA 0.154 4.668 4.350 0.275 0.000 0.290 148 T C 0.110 174.770 174.700 -0.067 0.000 0.966 148 T CA -0.352 61.676 62.100 -0.121 0.000 1.060 148 T CB 1.483 70.182 68.868 -0.282 0.000 0.927 148 T HN -0.103 nan 8.240 nan 0.000 0.485 149 T N 4.282 118.806 114.554 -0.050 0.000 2.870 149 T HA 0.260 4.775 4.350 0.275 0.000 0.300 149 T C 0.799 175.521 174.700 0.036 0.000 0.989 149 T CA -0.272 61.827 62.100 -0.002 0.000 1.139 149 T CB 0.013 68.884 68.868 0.004 0.000 0.920 149 T HN 0.386 nan 8.240 nan 0.000 0.537 150 I N 6.571 127.183 120.570 0.069 0.000 2.556 150 I HA 0.158 4.493 4.170 0.275 0.000 0.284 150 I C -1.271 174.909 176.117 0.104 0.000 1.114 150 I CA -1.701 59.675 61.300 0.127 0.000 1.418 150 I CB 0.384 38.461 38.000 0.129 0.000 1.394 150 I HN 0.440 nan 8.210 nan 0.000 0.552 151 P HA 0.084 nan 4.420 nan 0.000 0.276 151 P C -0.991 176.268 177.300 -0.069 0.000 1.244 151 P CA -0.618 62.515 63.100 0.055 0.000 0.801 151 P CB 0.788 32.584 31.700 0.159 0.000 1.006 152 Q N 1.265 120.883 119.800 -0.304 0.000 2.332 152 Q HA 0.366 4.871 4.340 0.275 0.000 0.263 152 Q C -0.663 174.969 176.000 -0.614 0.000 0.979 152 Q CA 0.280 55.763 55.803 -0.533 0.000 0.885 152 Q CB 0.302 28.511 28.738 -0.880 0.000 1.218 152 Q HN 0.408 nan 8.270 nan 0.000 0.405 153 M N 2.161 121.631 119.600 -0.218 0.000 2.569 153 M HA 0.242 4.887 4.480 0.275 0.000 0.279 153 M C -1.150 175.239 176.300 0.149 0.000 1.253 153 M CA -0.595 54.679 55.300 -0.042 0.000 0.867 153 M CB 2.294 34.790 32.600 -0.173 0.000 1.727 153 M HN 0.750 nan 8.290 nan 0.000 0.467 154 D N -1.432 118.987 120.400 0.031 0.000 2.497 154 D HA 0.159 4.964 4.640 0.275 0.000 0.256 154 D C -0.572 175.718 176.300 -0.015 0.000 1.273 154 D CA 0.113 54.222 54.000 0.182 0.000 0.812 154 D CB 0.662 41.590 40.800 0.213 0.000 1.190 154 D HN 0.434 nan 8.370 nan 0.000 0.524 155 T N 0.233 114.497 114.554 -0.484 0.000 2.916 155 T HA 0.630 5.145 4.350 0.275 0.000 0.298 155 T C -1.343 172.900 174.700 -0.761 0.000 1.031 155 T CA -0.424 61.479 62.100 -0.327 0.000 0.993 155 T CB 1.415 70.177 68.868 -0.176 0.000 1.045 155 T HN -0.049 nan 8.240 nan 0.000 0.454 156 F N 1.306 121.295 119.950 0.065 0.000 2.601 156 F HA 0.621 5.314 4.527 0.277 0.000 0.309 156 F C -0.482 175.334 175.800 0.026 0.000 1.089 156 F CA -1.221 56.805 58.000 0.044 0.000 0.940 156 F CB 1.416 40.432 39.000 0.028 0.000 1.273 156 F HN 0.337 nan 8.300 nan 0.000 0.450 157 L N 2.538 123.836 121.223 0.125 0.000 2.417 157 L HA 0.317 4.822 4.340 0.275 0.000 0.268 157 L C 0.097 176.949 176.870 -0.031 0.000 1.158 157 L CA -0.087 54.726 54.840 -0.044 0.000 0.819 157 L CB 0.748 42.659 42.059 -0.247 0.000 1.112 157 L HN 0.475 nan 8.230 nan 0.000 0.458 158 Q N 4.710 124.461 119.800 -0.083 0.000 2.513 158 Q HA -0.031 4.473 4.340 0.275 0.000 0.227 158 Q C 0.685 176.597 176.000 -0.147 0.000 1.257 158 Q CA 0.070 55.833 55.803 -0.067 0.000 0.915 158 Q CB 0.208 28.929 28.738 -0.029 0.000 1.507 158 Q HN 0.616 nan 8.270 nan 0.000 0.543 159 K N 1.768 122.091 120.400 -0.128 0.000 2.147 159 K HA -0.260 4.225 4.320 0.275 0.000 0.205 159 K C 1.811 178.354 176.600 -0.096 0.000 1.049 159 K CA 1.286 57.479 56.287 -0.156 0.000 0.936 159 K CB 0.391 32.830 32.500 -0.102 0.000 0.722 159 K HN 0.253 nan 8.250 nan 0.000 0.446 160 Q N 1.372 121.142 119.800 -0.051 0.000 2.030 160 Q HA -0.199 4.306 4.340 0.275 0.000 0.204 160 Q C 1.455 177.457 176.000 0.003 0.000 0.986 160 Q CA 2.212 58.006 55.803 -0.014 0.000 0.843 160 Q CB -0.111 28.623 28.738 -0.007 0.000 0.904 160 Q HN 0.299 nan 8.270 nan 0.000 0.420 161 E N -0.075 120.123 120.200 -0.004 0.000 2.152 161 E HA -0.070 4.445 4.350 0.275 0.000 0.192 161 E C 1.745 178.391 176.600 0.077 0.000 0.983 161 E CA 0.731 57.157 56.400 0.043 0.000 0.818 161 E CB -0.367 29.364 29.700 0.053 0.000 0.758 161 E HN 0.351 nan 8.360 nan 0.000 0.467 162 L N 1.424 122.615 121.223 -0.054 0.000 1.976 162 L HA -0.289 4.216 4.340 0.275 0.000 0.223 162 L C 1.683 178.638 176.870 0.143 0.000 1.081 162 L CA 2.054 56.830 54.840 -0.106 0.000 0.784 162 L CB -0.233 41.533 42.059 -0.487 0.000 0.896 162 L HN 0.122 nan 8.230 nan 0.000 0.438 163 E N -1.485 118.753 120.200 0.064 0.000 2.435 163 E HA -0.149 4.366 4.350 0.275 0.000 0.195 163 E C 2.050 178.739 176.600 0.148 0.000 1.029 163 E CA 0.428 56.919 56.400 0.151 0.000 0.865 163 E CB 0.017 29.776 29.700 0.098 0.000 0.833 163 E HN 0.675 nan 8.360 nan 0.000 0.510 164 Q N 0.402 120.269 119.800 0.112 0.000 2.061 164 Q HA -0.141 4.364 4.340 0.275 0.000 0.204 164 Q C 1.950 178.002 176.000 0.086 0.000 0.984 164 Q CA 1.293 57.149 55.803 0.088 0.000 0.846 164 Q CB -0.020 28.758 28.738 0.066 0.000 0.902 164 Q HN 0.176 nan 8.270 nan 0.000 0.421 165 R N -1.514 119.060 120.500 0.124 0.000 2.225 165 R HA 0.192 4.697 4.340 0.275 0.000 0.194 165 R C -0.027 176.131 176.300 -0.237 0.000 0.957 165 R CA 0.117 56.177 56.100 -0.067 0.000 1.042 165 R CB 0.647 30.893 30.300 -0.090 0.000 1.004 165 R HN 0.034 nan 8.270 nan 0.000 0.509 166 F N -0.303 119.760 119.950 0.189 0.000 2.611 166 F HA 0.352 5.045 4.527 0.276 0.000 0.324 166 F C -0.396 175.600 175.800 0.328 0.000 1.061 166 F CA -1.539 56.614 58.000 0.255 0.000 0.954 166 F CB 1.336 40.518 39.000 0.303 0.000 1.301 166 F HN -0.155 nan 8.300 nan 0.000 0.482 167 Y N -1.260 119.235 120.300 0.326 0.000 2.562 167 Y HA 0.560 5.275 4.550 0.276 0.000 0.343 167 Y C -0.829 174.941 175.900 -0.216 0.000 1.025 167 Y CA -1.869 56.294 58.100 0.105 0.000 1.082 167 Y CB 0.777 39.257 38.460 0.033 0.000 1.264 167 Y HN 0.502 nan 8.280 nan 0.000 0.478 168 D N 1.872 122.016 120.400 -0.427 0.000 2.342 168 D HA 0.016 4.821 4.640 0.275 0.000 0.260 168 D C -0.373 175.695 176.300 -0.386 0.000 1.278 168 D CA 0.459 53.923 54.000 -0.893 0.000 0.910 168 D CB 0.085 40.546 40.800 -0.565 0.000 1.079 168 D HN 0.723 nan 8.370 nan 0.000 0.496 169 N N 1.820 120.216 118.700 -0.507 0.000 2.321 169 N HA 0.051 4.956 4.740 0.275 0.000 0.242 169 N C 0.517 175.953 175.510 -0.124 0.000 1.141 169 N CA -0.191 52.706 53.050 -0.255 0.000 0.864 169 N CB 0.261 38.492 38.487 -0.427 0.000 1.100 169 N HN 0.099 nan 8.380 nan 0.000 0.510 170 S N -0.327 115.305 115.700 -0.113 0.000 2.507 170 S HA -0.075 4.560 4.470 0.275 0.000 0.235 170 S C 0.999 175.618 174.600 0.032 0.000 0.988 170 S CA 0.548 58.736 58.200 -0.020 0.000 0.944 170 S CB -0.016 63.191 63.200 0.012 0.000 0.762 170 S HN 0.393 nan 8.310 nan 0.000 0.526 171 D N 1.632 122.051 120.400 0.033 0.000 2.221 171 D HA -0.050 4.755 4.640 0.275 0.000 0.204 171 D C 1.501 177.839 176.300 0.064 0.000 0.982 171 D CA 0.993 55.025 54.000 0.054 0.000 0.857 171 D CB 0.025 40.860 40.800 0.059 0.000 0.934 171 D HN 0.277 nan 8.370 nan 0.000 0.475 172 K N 0.129 120.564 120.400 0.058 0.000 2.397 172 K HA 0.098 4.583 4.320 0.275 0.000 0.202 172 K C 1.525 178.185 176.600 0.100 0.000 1.022 172 K CA -0.230 56.105 56.287 0.079 0.000 1.141 172 K CB 0.645 33.195 32.500 0.083 0.000 0.857 172 K HN 0.104 nan 8.250 nan 0.000 0.514 173 L N 0.876 122.154 121.223 0.092 0.000 2.017 173 L HA -0.139 4.366 4.340 0.275 0.000 0.208 173 L C 1.874 178.861 176.870 0.194 0.000 1.073 173 L CA 1.657 56.586 54.840 0.147 0.000 0.745 173 L CB -0.484 41.670 42.059 0.159 0.000 0.894 173 L HN -0.143 nan 8.230 nan 0.000 0.432 174 V N 0.121 120.122 119.914 0.145 0.000 2.407 174 V HA -0.253 4.031 4.120 0.275 0.000 0.248 174 V C 2.077 178.238 176.094 0.111 0.000 1.055 174 V CA 1.899 64.273 62.300 0.124 0.000 1.049 174 V CB -0.844 31.035 31.823 0.093 0.000 0.662 174 V HN 0.488 nan 8.190 nan 0.000 0.455 175 D N -0.841 119.630 120.400 0.117 0.000 2.269 175 D HA -0.128 4.677 4.640 0.275 0.000 0.208 175 D C 1.781 178.156 176.300 0.125 0.000 0.963 175 D CA 0.976 55.038 54.000 0.102 0.000 0.864 175 D CB -0.086 40.775 40.800 0.103 0.000 0.936 175 D HN 0.519 nan 8.370 nan 0.000 0.505 176 F N 0.849 120.797 119.950 -0.004 0.000 2.335 176 F HA 0.032 4.723 4.527 0.274 0.000 0.296 176 F C 0.621 176.405 175.800 -0.027 0.000 1.091 176 F CA 0.096 58.073 58.000 -0.038 0.000 1.399 176 F CB 0.260 39.222 39.000 -0.064 0.000 1.067 176 F HN -0.245 nan 8.300 nan 0.000 0.520 177 L N 1.604 122.891 121.223 0.108 0.000 2.453 177 L HA 0.255 4.760 4.340 0.275 0.000 0.261 177 L C -1.995 174.823 176.870 -0.086 0.000 1.179 177 L CA -2.342 52.496 54.840 -0.004 0.000 0.813 177 L CB -0.572 41.512 42.059 0.043 0.000 1.110 177 L HN -0.110 nan 8.230 nan 0.000 0.466 178 P HA 0.082 nan 4.420 nan 0.000 0.268 178 P C 0.436 177.691 177.300 -0.074 0.000 1.205 178 P CA -0.043 62.992 63.100 -0.108 0.000 0.771 178 P CB 0.448 32.080 31.700 -0.113 0.000 0.858 179 S N 0.424 116.088 115.700 -0.061 0.000 2.469 179 S HA -0.142 4.493 4.470 0.275 0.000 0.238 179 S C 1.555 176.135 174.600 -0.033 0.000 0.998 179 S CA 1.187 59.364 58.200 -0.038 0.000 0.957 179 S CB -0.986 62.196 63.200 -0.030 0.000 0.764 179 S HN 0.555 nan 8.310 nan 0.000 0.514 180 S N 0.888 116.561 115.700 -0.044 0.000 2.593 180 S HA 0.285 4.920 4.470 0.275 0.000 0.217 180 S C 0.621 175.195 174.600 -0.043 0.000 0.966 180 S CA -0.558 57.618 58.200 -0.040 0.000 0.914 180 S CB -0.686 62.488 63.200 -0.043 0.000 0.776 180 S HN 0.489 nan 8.310 nan 0.000 0.523 181 I N 1.706 122.243 120.570 -0.054 0.000 2.836 181 I HA 0.167 4.501 4.170 0.275 0.000 0.285 181 I C 0.462 176.567 176.117 -0.021 0.000 1.174 181 I CA 0.144 61.410 61.300 -0.057 0.000 1.405 181 I CB 0.504 38.456 38.000 -0.079 0.000 1.385 181 I HN 0.305 nan 8.210 nan 0.000 0.594 182 Q N 5.022 124.818 119.800 -0.007 0.000 2.321 182 Q HA 0.561 5.066 4.340 0.275 0.000 0.270 182 Q C -1.458 174.564 176.000 0.037 0.000 1.032 182 Q CA -0.656 55.156 55.803 0.014 0.000 0.784 182 Q CB 2.397 31.140 28.738 0.009 0.000 1.264 182 Q HN 0.517 nan 8.270 nan 0.000 0.448 183 L N 2.516 123.772 121.223 0.055 0.000 2.331 183 L HA 0.336 4.841 4.340 0.275 0.000 0.275 183 L C 1.170 178.081 176.870 0.067 0.000 1.022 183 L CA -0.606 54.288 54.840 0.089 0.000 0.812 183 L CB 1.463 43.597 42.059 0.125 0.000 1.257 183 L HN 0.709 nan 8.230 nan 0.000 0.435 184 E N 1.955 122.197 120.200 0.070 0.000 2.072 184 E HA -0.013 4.501 4.350 0.275 0.000 0.190 184 E C 0.915 177.511 176.600 -0.008 0.000 0.982 184 E CA 0.578 56.990 56.400 0.020 0.000 0.803 184 E CB 0.126 29.826 29.700 -0.000 0.000 0.755 184 E HN 0.789 nan 8.360 nan 0.000 0.453 185 G N 0.845 109.634 108.800 -0.018 0.000 2.599 185 G HA2 0.327 4.452 3.960 0.275 0.000 0.264 185 G HA3 0.327 4.452 3.960 0.275 0.000 0.264 185 G C -0.252 174.634 174.900 -0.024 0.000 1.200 185 G CA -0.432 44.626 45.100 -0.069 0.000 0.896 185 G HN -0.015 nan 8.290 nan 0.000 0.536 186 R N -0.855 119.625 120.500 -0.034 0.000 2.787 186 R HA 0.475 4.980 4.340 0.275 0.000 0.271 186 R C -0.415 175.889 176.300 0.006 0.000 0.993 186 R CA -0.942 55.157 56.100 -0.001 0.000 0.993 186 R CB 1.266 31.567 30.300 0.002 0.000 1.155 186 R HN 0.390 nan 8.270 nan 0.000 0.486 187 L N 1.695 122.940 121.223 0.037 0.000 2.559 187 L HA 0.165 4.670 4.340 0.275 0.000 0.274 187 L C -1.051 175.862 176.870 0.071 0.000 1.205 187 L CA 1.539 56.416 54.840 0.063 0.000 0.907 187 L CB 0.640 42.738 42.059 0.065 0.000 1.153 187 L HN 0.604 nan 8.230 nan 0.000 0.490 188 T N 3.394 118.021 114.554 0.121 0.000 2.933 188 T HA 0.516 5.031 4.350 0.275 0.000 0.305 188 T C -0.839 173.975 174.700 0.190 0.000 1.092 188 T CA -0.637 61.556 62.100 0.154 0.000 1.008 188 T CB 1.587 70.569 68.868 0.190 0.000 1.102 188 T HN 0.546 nan 8.240 nan 0.000 0.469 189 S N 2.201 117.966 115.700 0.109 0.000 2.519 189 S HA 0.655 5.290 4.470 0.275 0.000 0.309 189 S C -0.940 173.675 174.600 0.025 0.000 1.100 189 S CA -0.735 57.488 58.200 0.038 0.000 1.059 189 S CB 1.675 64.890 63.200 0.024 0.000 1.008 189 S HN 0.675 nan 8.310 nan 0.000 0.478 190 Q N 2.226 122.000 119.800 -0.043 0.000 2.331 190 Q HA 0.373 4.878 4.340 0.275 0.000 0.272 190 Q C -1.061 174.935 176.000 -0.006 0.000 1.062 190 Q CA -0.642 55.158 55.803 -0.006 0.000 0.806 190 Q CB 1.399 30.146 28.738 0.016 0.000 1.312 190 Q HN 0.692 nan 8.270 nan 0.000 0.431 191 E N 3.356 123.582 120.200 0.043 0.000 2.301 191 E HA 0.388 4.903 4.350 0.275 0.000 0.275 191 E C -1.508 175.188 176.600 0.160 0.000 1.030 191 E CA -0.520 55.918 56.400 0.064 0.000 0.852 191 E CB 0.735 30.454 29.700 0.033 0.000 1.060 191 E HN 0.686 nan 8.360 nan 0.000 0.401 192 W N 5.001 126.264 121.300 -0.063 0.000 3.036 192 W HA 0.277 5.102 4.660 0.276 0.000 0.337 192 W C -0.851 175.647 176.519 -0.036 0.000 1.055 192 W CA -0.465 56.851 57.345 -0.049 0.000 1.248 192 W CB 0.582 30.004 29.460 -0.063 0.000 1.335 192 W HN 0.837 nan 8.180 nan 0.000 0.446 193 N N 4.492 122.865 118.700 -0.545 0.000 2.707 193 N HA -0.228 4.677 4.740 0.275 0.000 0.253 193 N C 1.005 176.421 175.510 -0.155 0.000 0.998 193 N CA 1.235 54.023 53.050 -0.437 0.000 0.751 193 N CB -0.922 37.133 38.487 -0.720 0.000 0.920 193 N HN 1.146 nan 8.380 nan 0.000 0.539 194 G N -0.656 108.090 108.800 -0.090 0.000 2.205 194 G HA2 -0.359 3.765 3.960 0.275 0.000 0.261 194 G HA3 -0.359 3.765 3.960 0.275 0.000 0.261 194 G C -0.132 174.773 174.900 0.007 0.000 0.980 194 G CA 0.740 45.818 45.100 -0.037 0.000 0.632 194 G HN 0.769 nan 8.290 nan 0.000 0.533 195 E N 0.516 120.743 120.200 0.046 0.000 2.202 195 E HA 0.660 5.174 4.350 0.275 0.000 0.272 195 E C -0.042 176.593 176.600 0.059 0.000 0.951 195 E CA -1.239 55.199 56.400 0.062 0.000 0.813 195 E CB 2.080 31.831 29.700 0.086 0.000 1.151 195 E HN 0.208 nan 8.360 nan 0.000 0.398 196 L N 3.313 124.557 121.223 0.035 0.000 2.369 196 L HA 0.207 4.712 4.340 0.275 0.000 0.279 196 L C -1.072 175.780 176.870 -0.030 0.000 1.108 196 L CA -0.359 54.485 54.840 0.007 0.000 0.852 196 L CB 0.876 42.941 42.059 0.010 0.000 1.169 196 L HN 0.466 nan 8.230 nan 0.000 0.452 197 V N 6.369 126.211 119.914 -0.120 0.000 2.347 197 V HA 0.395 4.680 4.120 0.275 0.000 0.280 197 V C 0.007 175.882 176.094 -0.364 0.000 1.021 197 V CA -0.628 61.494 62.300 -0.296 0.000 0.847 197 V CB 1.522 33.025 31.823 -0.533 0.000 0.990 197 V HN 0.711 nan 8.190 nan 0.000 0.444 198 K N 3.427 123.715 120.400 -0.187 0.000 2.397 198 K HA 0.813 5.297 4.320 0.275 0.000 0.253 198 K C -0.071 176.588 176.600 0.098 0.000 0.932 198 K CA 0.118 56.379 56.287 -0.042 0.000 0.795 198 K CB 2.114 34.611 32.500 -0.007 0.000 1.159 198 K HN 0.940 nan 8.250 nan 0.000 0.424 199 G N 2.192 111.149 108.800 0.262 0.000 2.351 199 G HA2 0.125 4.250 3.960 0.275 0.000 0.279 199 G HA3 0.125 4.250 3.960 0.275 0.000 0.279 199 G C -1.921 173.120 174.900 0.234 0.000 1.297 199 G CA -1.029 44.234 45.100 0.272 0.000 0.886 199 G HN 0.464 nan 8.290 nan 0.000 0.493 200 L N 2.666 123.957 121.223 0.113 0.000 2.265 200 L HA 0.463 4.968 4.340 0.275 0.000 0.289 200 L C -2.026 174.613 176.870 -0.385 0.000 1.033 200 L CA -1.736 53.081 54.840 -0.039 0.000 0.814 200 L CB 2.077 44.234 42.059 0.162 0.000 1.203 200 L HN 0.321 nan 8.230 nan 0.000 0.423 201 P HA 0.368 nan 4.420 nan 0.000 0.286 201 P C -1.006 175.845 177.300 -0.749 0.000 1.261 201 P CA -0.360 62.109 63.100 -1.050 0.000 0.821 201 P CB 2.386 33.470 31.700 -1.027 0.000 1.013 202 V N 2.563 121.881 119.914 -0.993 0.000 3.078 202 V HA 0.425 4.710 4.120 0.275 0.000 0.311 202 V C -0.215 175.260 176.094 -1.032 0.000 1.138 202 V CA -0.750 60.993 62.300 -0.930 0.000 1.007 202 V CB 2.175 33.279 31.823 -1.198 0.000 1.045 202 V HN 0.493 nan 8.190 nan 0.000 0.432 203 Q N 1.405 120.826 119.800 -0.631 0.000 2.365 203 Q HA 0.751 5.255 4.340 0.275 0.000 0.269 203 Q C -1.160 174.729 176.000 -0.184 0.000 1.061 203 Q CA -0.615 54.946 55.803 -0.403 0.000 0.816 203 Q CB 3.179 31.795 28.738 -0.204 0.000 1.325 203 Q HN 0.776 nan 8.270 nan 0.000 0.446 204 E N 2.148 122.385 120.200 0.062 0.000 2.347 204 E HA 0.224 4.739 4.350 0.275 0.000 0.285 204 E C -1.104 175.636 176.600 0.232 0.000 0.925 204 E CA -0.250 56.267 56.400 0.195 0.000 0.779 204 E CB 1.177 31.090 29.700 0.353 0.000 1.233 204 E HN 0.618 nan 8.360 nan 0.000 0.414 205 K N 0.814 121.300 120.400 0.143 0.000 1.867 205 K HA -0.260 4.225 4.320 0.275 0.000 0.140 205 K C 0.777 177.405 176.600 0.046 0.000 1.408 205 K CA 1.584 57.942 56.287 0.118 0.000 0.461 205 K CB -1.244 31.367 32.500 0.184 0.000 0.594 205 K HN 0.641 nan 8.250 nan 0.000 0.888 206 G N -0.052 108.715 108.800 -0.055 0.000 3.448 206 G HA2 0.304 4.429 3.960 0.275 0.000 0.261 206 G HA3 0.304 4.429 3.960 0.275 0.000 0.261 206 G C -0.826 173.810 174.900 -0.442 0.000 1.173 206 G CA 0.157 45.090 45.100 -0.277 0.000 0.835 206 G HN 0.250 nan 8.290 nan 0.000 0.534 207 Y N -1.002 119.308 120.300 0.017 0.000 2.499 207 Y HA 0.545 5.261 4.550 0.276 0.000 0.347 207 Y C 0.126 176.022 175.900 -0.005 0.000 0.987 207 Y CA -1.112 56.987 58.100 -0.002 0.000 1.044 207 Y CB 2.041 40.491 38.460 -0.015 0.000 1.245 207 Y HN 0.019 nan 8.280 nan 0.000 0.461 208 Q N 2.758 122.612 119.800 0.090 0.000 2.274 208 Q HA 0.703 5.208 4.340 0.275 0.000 0.260 208 Q C -1.778 174.211 176.000 -0.018 0.000 0.974 208 Q CA -0.712 55.039 55.803 -0.087 0.000 0.876 208 Q CB 1.252 29.916 28.738 -0.123 0.000 1.297 208 Q HN 0.555 nan 8.270 nan 0.000 0.446 209 F N 0.160 119.924 119.950 -0.310 0.000 2.613 209 F HA 0.597 5.290 4.527 0.277 0.000 0.310 209 F C -1.853 173.649 175.800 -0.497 0.000 1.085 209 F CA -1.177 56.605 58.000 -0.364 0.000 0.945 209 F CB 0.948 39.656 39.000 -0.487 0.000 1.298 209 F HN 0.342 nan 8.300 nan 0.000 0.455 210 Y N 1.247 121.334 120.300 -0.356 0.000 2.409 210 Y HA 0.620 5.334 4.550 0.274 0.000 0.343 210 Y C -1.022 174.642 175.900 -0.393 0.000 0.973 210 Y CA -1.433 56.424 58.100 -0.404 0.000 1.064 210 Y CB 1.681 40.017 38.460 -0.205 0.000 1.207 210 Y HN 0.457 nan 8.280 nan 0.000 0.452 211 F N 1.716 121.651 119.950 -0.025 0.000 2.410 211 F HA 0.504 5.196 4.527 0.275 0.000 0.348 211 F C 0.686 176.525 175.800 0.065 0.000 1.106 211 F CA -0.832 57.108 58.000 -0.099 0.000 1.163 211 F CB 0.958 39.749 39.000 -0.348 0.000 1.129 211 F HN 0.382 nan 8.300 nan 0.000 0.516 212 T N 1.557 116.295 114.554 0.305 0.000 2.901 212 T HA 0.785 5.300 4.350 0.275 0.000 0.293 212 T C -1.524 173.324 174.700 0.247 0.000 1.084 212 T CA -0.891 61.356 62.100 0.244 0.000 1.008 212 T CB 1.912 70.933 68.868 0.256 0.000 1.170 212 T HN 0.476 nan 8.240 nan 0.000 0.509 213 L N 1.240 122.541 121.223 0.130 0.000 2.410 213 L HA 0.713 5.217 4.340 0.275 0.000 0.270 213 L C -2.028 174.834 176.870 -0.013 0.000 0.983 213 L CA -0.917 53.944 54.840 0.034 0.000 0.822 213 L CB 1.498 43.461 42.059 -0.159 0.000 1.285 213 L HN 0.860 nan 8.230 nan 0.000 0.409 214 Y N 2.517 122.789 120.300 -0.048 0.000 2.429 214 Y HA 0.750 5.465 4.550 0.275 0.000 0.342 214 Y C 0.138 176.068 175.900 0.049 0.000 1.004 214 Y CA -0.433 57.640 58.100 -0.044 0.000 1.075 214 Y CB 2.611 41.073 38.460 0.004 0.000 1.214 214 Y HN 0.580 nan 8.280 nan 0.000 0.455 215 T N 3.442 117.983 114.554 -0.021 0.000 2.900 215 T HA 0.277 4.792 4.350 0.275 0.000 0.295 215 T C -0.827 173.929 174.700 0.094 0.000 1.044 215 T CA -1.194 60.928 62.100 0.036 0.000 0.995 215 T CB 1.284 70.043 68.868 -0.183 0.000 1.072 215 T HN 0.312 nan 8.240 nan 0.000 0.473 216 K N 2.373 122.786 120.400 0.022 0.000 2.436 216 K HA 0.128 4.613 4.320 0.275 0.000 0.275 216 K C 0.419 177.077 176.600 0.096 0.000 0.999 216 K CA 0.113 56.264 56.287 -0.228 0.000 0.980 216 K CB 0.604 32.952 32.500 -0.253 0.000 0.919 216 K HN 0.467 nan 8.250 nan 0.000 0.484 217 K N 1.466 121.920 120.400 0.090 0.000 2.336 217 K HA -0.021 4.464 4.320 0.275 0.000 0.262 217 K C 0.382 177.001 176.600 0.031 0.000 0.992 217 K CA -0.504 55.870 56.287 0.144 0.000 0.927 217 K CB 0.237 32.768 32.500 0.052 0.000 0.956 217 K HN 0.256 nan 8.250 nan 0.000 0.495 218 L N 1.743 122.964 121.223 -0.003 0.000 2.467 218 L HA 0.009 4.514 4.340 0.275 0.000 0.270 218 L C -0.387 176.474 176.870 -0.014 0.000 1.205 218 L CA 0.954 55.794 54.840 -0.000 0.000 0.828 218 L CB 0.359 42.411 42.059 -0.011 0.000 1.101 218 L HN 0.538 nan 8.230 nan 0.000 0.479 219 E N 2.046 122.252 120.200 0.011 0.000 2.238 219 E HA 0.329 4.843 4.350 0.275 0.000 0.267 219 E C -1.111 175.540 176.600 0.085 0.000 0.887 219 E CA -0.944 55.463 56.400 0.010 0.000 0.769 219 E CB 1.153 30.867 29.700 0.022 0.000 1.187 219 E HN 0.523 nan 8.360 nan 0.000 0.416 220 H N 0.877 119.898 119.070 -0.082 0.000 2.757 220 H HA 0.020 4.741 4.556 0.275 0.000 0.370 220 H C -0.483 174.702 175.328 -0.238 0.000 1.172 220 H CA 0.268 56.191 56.048 -0.209 0.000 1.426 220 H CB 0.380 29.911 29.762 -0.385 0.000 1.438 220 H HN 0.467 nan 8.280 nan 0.000 0.612 221 H N 2.310 121.264 119.070 -0.193 0.000 2.872 221 H HA 0.091 4.812 4.556 0.275 0.000 0.273 221 H C 0.170 175.411 175.328 -0.146 0.000 1.205 221 H CA -0.201 55.773 56.048 -0.123 0.000 1.342 221 H CB 0.028 29.751 29.762 -0.064 0.000 1.469 221 H HN 0.725 nan 8.280 nan 0.000 0.487 222 H N 2.392 121.623 119.070 0.269 0.000 2.451 222 H HA 0.047 4.767 4.556 0.274 0.000 0.294 222 H C -0.031 175.424 175.328 0.212 0.000 1.028 222 H CA 0.443 56.585 56.048 0.156 0.000 1.349 222 H CB 0.653 30.512 29.762 0.160 0.000 1.444 222 H HN 0.580 nan 8.280 nan 0.000 0.538 223 H N -0.707 118.567 119.070 0.340 0.000 3.086 223 H HA 0.210 4.931 4.556 0.274 0.000 0.353 223 H C -1.789 173.760 175.328 0.369 0.000 1.134 223 H CA -0.880 55.332 56.048 0.274 0.000 1.248 223 H CB 0.998 30.867 29.762 0.178 0.000 1.878 223 H HN 0.168 nan 8.280 nan 0.000 0.527 224 H N 3.259 122.141 119.070 -0.314 0.000 2.529 224 H HA 0.195 4.916 4.556 0.275 0.000 0.348 224 H C -0.894 174.059 175.328 -0.624 0.000 1.079 224 H CA -0.708 55.139 56.048 -0.334 0.000 1.198 224 H CB 1.017 30.705 29.762 -0.122 0.000 1.521 224 H HN 0.861 nan 8.280 nan 0.000 0.514 225 H N 4.285 122.890 119.070 -0.776 0.000 3.004 225 H HA 0.093 4.814 4.556 0.275 0.000 0.316 225 H C -0.613 174.399 175.328 -0.527 0.000 1.014 225 H CA 0.682 56.453 56.048 -0.462 0.000 1.454 225 H CB 0.040 29.598 29.762 -0.340 0.000 1.472 225 H HN 0.478 nan 8.280 nan 0.000 0.571 226 H N 4.026 122.634 119.070 -0.770 0.000 2.524 226 H HA 0.182 4.903 4.556 0.275 0.000 0.353 226 H C 0.099 174.964 175.328 -0.771 0.000 1.136 226 H CA -0.695 55.018 56.048 -0.559 0.000 1.193 226 H CB 0.873 30.515 29.762 -0.200 0.000 1.558 226 H HN 0.839 nan 8.280 nan 0.000 0.515 227 H N 0.000 119.004 119.070 -0.110 0.000 2.539 227 H HA 0.000 4.721 4.556 0.274 0.000 0.296 227 H CA 0.000 56.038 56.048 -0.017 0.000 1.023 227 H CB 0.000 29.794 29.762 0.053 0.000 1.292 227 H HN 0.000 nan 8.280 nan 0.000 0.496