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 3eyf_1_A DATA FIRST_RESID 0 DATA SEQUENCE MEIVLTQSPA TLSLSPGERA TLScRASQSV GGYLTWYQHK PGQAPRLLIF DATA SEQUENCE DASIRATGIP ARFSGSGSGT DFTLTITRLE PEDFAVYYcQ QRSMWPPVTF DATA SEQUENCE GQGTKLEIKR TVAAPSVFIF PPSDEQLKSG TASVVcLLNN FYPREAKVQW DATA SEQUENCE KVDNALQSGN SQESVTEQDS KDSTYSLSST LTLSKADYEK HKVYAcEVTH DATA SEQUENCE QGLSSPVTKS FNRGE 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.316 176.300 0.027 0.000 1.140 0 M CA 0.000 55.313 55.300 0.022 0.000 0.988 0 M CB 0.000 32.613 32.600 0.022 0.000 1.302 1 E N 0.632 120.851 120.200 0.033 0.000 3.194 1 E HA 0.209 4.561 4.350 0.003 0.000 0.312 1 E C -1.663 174.958 176.600 0.035 0.000 1.159 1 E CA -0.526 55.897 56.400 0.038 0.000 0.913 1 E CB 0.011 29.733 29.700 0.038 0.000 1.131 1 E HN 0.321 nan 8.360 nan 0.000 0.487 2 I N 4.030 124.619 120.570 0.033 0.000 2.301 2 I HA 0.299 4.470 4.170 0.003 0.000 0.292 2 I C 0.551 176.685 176.117 0.027 0.000 1.046 2 I CA -1.224 60.095 61.300 0.030 0.000 1.282 2 I CB 1.075 39.091 38.000 0.026 0.000 1.409 2 I HN 0.474 nan 8.210 nan 0.000 0.484 3 V N 7.990 127.927 119.914 0.037 0.000 2.488 3 V HA 0.319 4.441 4.120 0.003 0.000 0.277 3 V C -0.360 175.761 176.094 0.046 0.000 1.046 3 V CA -0.281 62.044 62.300 0.042 0.000 0.986 3 V CB 1.157 33.008 31.823 0.047 0.000 0.989 3 V HN 0.479 nan 8.190 nan 0.000 0.475 4 L N 5.984 127.233 121.223 0.044 0.000 2.307 4 L HA 0.643 4.985 4.340 0.003 0.000 0.282 4 L C 0.537 177.449 176.870 0.070 0.000 1.051 4 L CA 0.497 55.363 54.840 0.043 0.000 0.804 4 L CB 1.693 43.758 42.059 0.010 0.000 1.197 4 L HN 0.859 nan 8.230 nan 0.000 0.431 5 T N 3.008 117.608 114.554 0.077 0.000 2.841 5 T HA 0.511 4.862 4.350 0.003 0.000 0.285 5 T C -0.453 174.311 174.700 0.107 0.000 0.991 5 T CA -0.644 61.509 62.100 0.089 0.000 0.966 5 T CB 1.471 70.387 68.868 0.080 0.000 0.962 5 T HN 0.424 nan 8.240 nan 0.000 0.438 6 Q N 1.675 121.546 119.800 0.118 0.000 2.282 6 Q HA 0.690 5.032 4.340 0.003 0.000 0.260 6 Q C -0.570 175.506 176.000 0.125 0.000 0.964 6 Q CA -0.777 55.113 55.803 0.144 0.000 0.880 6 Q CB 1.928 30.767 28.738 0.168 0.000 1.286 6 Q HN 0.755 nan 8.270 nan 0.000 0.445 7 S N 2.245 118.026 115.700 0.135 0.000 2.546 7 S HA 0.692 5.164 4.470 0.003 0.000 0.272 7 S C -2.841 171.817 174.600 0.096 0.000 1.140 7 S CA -1.316 56.945 58.200 0.102 0.000 0.920 7 S CB 2.067 65.317 63.200 0.084 0.000 1.083 7 S HN 0.334 nan 8.310 nan 0.000 0.476 8 P HA 0.433 nan 4.420 nan 0.000 0.282 8 P C 0.688 178.031 177.300 0.071 0.000 1.287 8 P CA -0.458 62.680 63.100 0.064 0.000 0.792 8 P CB 0.938 32.668 31.700 0.050 0.000 1.163 9 A N 0.165 123.023 122.820 0.063 0.000 1.898 9 A HA 0.084 4.405 4.320 0.003 0.000 0.214 9 A C 0.899 178.521 177.584 0.062 0.000 1.183 9 A CA 1.479 53.553 52.037 0.062 0.000 0.622 9 A CB -0.983 18.050 19.000 0.054 0.000 0.824 9 A HN 0.594 nan 8.150 nan 0.000 0.444 10 T N -0.155 114.436 114.554 0.062 0.000 2.886 10 T HA 0.561 4.913 4.350 0.003 0.000 0.292 10 T C -1.123 173.622 174.700 0.077 0.000 1.012 10 T CA -0.299 61.845 62.100 0.075 0.000 0.982 10 T CB 1.586 70.499 68.868 0.074 0.000 1.018 10 T HN 0.191 nan 8.240 nan 0.000 0.451 11 L N 3.614 124.891 121.223 0.089 0.000 2.343 11 L HA 0.608 4.949 4.340 0.003 0.000 0.278 11 L C -0.427 176.517 176.870 0.123 0.000 0.996 11 L CA -0.590 54.295 54.840 0.076 0.000 0.831 11 L CB 1.382 43.459 42.059 0.031 0.000 1.232 11 L HN 0.813 nan 8.230 nan 0.000 0.413 12 S N 5.564 121.345 115.700 0.135 0.000 2.566 12 S HA 0.773 5.244 4.470 0.003 0.000 0.324 12 S C -0.753 173.953 174.600 0.176 0.000 1.081 12 S CA -0.705 57.616 58.200 0.201 0.000 1.105 12 S CB 1.515 64.865 63.200 0.251 0.000 0.981 12 S HN 0.527 nan 8.310 nan 0.000 0.464 13 L N 1.453 122.814 121.223 0.230 0.000 2.322 13 L HA 0.676 5.018 4.340 0.003 0.000 0.252 13 L C -0.002 177.022 176.870 0.256 0.000 1.055 13 L CA -0.888 54.067 54.840 0.191 0.000 0.849 13 L CB 2.288 44.416 42.059 0.116 0.000 1.446 13 L HN 0.580 nan 8.230 nan 0.000 0.416 14 S N 0.032 115.832 115.700 0.166 0.000 2.549 14 S HA 0.504 4.976 4.470 0.003 0.000 0.297 14 S C -2.554 172.153 174.600 0.179 0.000 1.115 14 S CA -1.126 57.139 58.200 0.108 0.000 1.059 14 S CB 1.871 65.088 63.200 0.028 0.000 1.046 14 S HN 0.238 nan 8.310 nan 0.000 0.506 15 P HA 0.248 nan 4.420 nan 0.000 0.267 15 P C 0.763 178.104 177.300 0.069 0.000 1.209 15 P CA 0.924 64.117 63.100 0.154 0.000 0.763 15 P CB 0.452 32.175 31.700 0.039 0.000 0.816 16 G N 2.096 110.928 108.800 0.053 0.000 2.253 16 G HA2 -0.165 3.797 3.960 0.003 0.000 0.209 16 G HA3 -0.165 3.797 3.960 0.003 0.000 0.209 16 G C 0.141 175.034 174.900 -0.012 0.000 0.997 16 G CA -0.396 44.708 45.100 0.007 0.000 0.640 16 G HN 0.514 nan 8.290 nan 0.000 0.496 17 E N 0.150 120.350 120.200 -0.000 0.000 2.322 17 E HA 0.535 4.887 4.350 0.003 0.000 0.257 17 E C 0.257 176.813 176.600 -0.073 0.000 1.155 17 E CA -0.783 55.601 56.400 -0.026 0.000 0.936 17 E CB 1.108 30.805 29.700 -0.004 0.000 1.130 17 E HN 0.286 nan 8.360 nan 0.000 0.465 18 R N 0.224 120.675 120.500 -0.083 0.000 2.346 18 R HA 0.516 4.858 4.340 0.003 0.000 0.311 18 R C -1.339 174.881 176.300 -0.135 0.000 0.983 18 R CA -0.258 55.769 56.100 -0.122 0.000 0.880 18 R CB 1.112 31.352 30.300 -0.100 0.000 1.100 18 R HN 0.513 nan 8.270 nan 0.000 0.453 19 A N 2.687 125.388 122.820 -0.197 0.000 2.340 19 A HA 0.594 4.915 4.320 0.003 0.000 0.331 19 A C -0.968 176.487 177.584 -0.215 0.000 1.140 19 A CA -0.542 51.368 52.037 -0.213 0.000 0.801 19 A CB 1.932 20.749 19.000 -0.304 0.000 1.234 19 A HN 0.684 nan 8.150 nan 0.000 0.469 20 T N 2.315 116.767 114.554 -0.170 0.000 2.949 20 T HA 0.538 4.890 4.350 0.003 0.000 0.300 20 T C -1.141 173.486 174.700 -0.122 0.000 0.988 20 T CA -0.117 61.896 62.100 -0.145 0.000 0.993 20 T CB 0.470 69.286 68.868 -0.088 0.000 0.984 20 T HN 0.384 nan 8.240 nan 0.000 0.442 21 L N 3.127 124.255 121.223 -0.159 0.000 2.362 21 L HA 0.761 5.103 4.340 0.003 0.000 0.271 21 L C 0.268 177.194 176.870 0.092 0.000 1.002 21 L CA -0.495 54.305 54.840 -0.066 0.000 0.818 21 L CB 2.167 44.128 42.059 -0.163 0.000 1.298 21 L HN 0.728 nan 8.230 nan 0.000 0.420 22 S N 0.213 116.043 115.700 0.216 0.000 2.536 22 S HA 0.762 5.233 4.470 0.003 0.000 0.298 22 S C -0.856 173.972 174.600 0.379 0.000 1.083 22 S CA -0.826 57.561 58.200 0.312 0.000 0.995 22 S CB 1.823 65.130 63.200 0.178 0.000 1.058 22 S HN 0.699 nan 8.310 nan 0.000 0.488 23 c N 3.065 121.899 118.600 0.390 0.000 2.431 23 c HA 0.704 5.275 4.570 0.003 0.000 0.321 23 c C -0.450 173.794 174.090 0.256 0.000 1.202 23 c CA -0.443 56.024 56.329 0.229 0.000 1.398 23 c CB 0.685 43.180 42.510 -0.026 0.000 2.047 23 c HN 1.035 nan 8.230 nan 0.000 0.465 24 R N 4.182 124.787 120.500 0.175 0.000 2.387 24 R HA 0.690 5.031 4.340 0.003 0.000 0.314 24 R C -0.155 176.229 176.300 0.141 0.000 0.958 24 R CA -0.024 56.174 56.100 0.163 0.000 0.846 24 R CB 1.691 32.056 30.300 0.109 0.000 1.147 24 R HN 0.939 nan 8.270 nan 0.000 0.447 25 A N 1.833 124.758 122.820 0.175 0.000 2.264 25 A HA 0.265 4.586 4.320 0.003 0.000 0.304 25 A C 1.006 178.647 177.584 0.095 0.000 1.100 25 A CA -0.265 51.849 52.037 0.127 0.000 0.839 25 A CB 0.920 20.022 19.000 0.170 0.000 1.121 25 A HN 0.881 nan 8.150 nan 0.000 0.496 26 S N -0.311 115.432 115.700 0.072 0.000 2.470 26 S HA 0.111 4.583 4.470 0.003 0.000 0.225 26 S C 0.429 175.064 174.600 0.057 0.000 1.006 26 S CA 0.676 58.911 58.200 0.058 0.000 0.934 26 S CB -0.331 62.898 63.200 0.048 0.000 0.778 26 S HN 0.814 nan 8.310 nan 0.000 0.517 27 Q N 0.062 119.903 119.800 0.068 0.000 2.391 27 Q HA 0.543 4.884 4.340 0.003 0.000 0.279 27 Q C -1.095 174.959 176.000 0.091 0.000 1.028 27 Q CA -0.758 55.085 55.803 0.066 0.000 0.836 27 Q CB 1.241 30.011 28.738 0.054 0.000 1.414 27 Q HN -0.019 nan 8.270 nan 0.000 0.397 28 S N 0.221 115.976 115.700 0.091 0.000 2.715 28 S HA -0.029 4.443 4.470 0.003 0.000 0.318 28 S C 0.742 175.427 174.600 0.142 0.000 1.242 28 S CA 0.601 58.873 58.200 0.120 0.000 1.044 28 S CB 0.181 63.436 63.200 0.092 0.000 0.760 28 S HN 0.744 nan 8.310 nan 0.000 0.501 29 V N 2.878 122.912 119.914 0.200 0.000 3.380 29 V HA 0.583 4.705 4.120 0.003 0.000 0.307 29 V C 1.248 177.489 176.094 0.245 0.000 1.434 29 V CA 0.716 63.127 62.300 0.185 0.000 1.075 29 V CB -0.903 30.978 31.823 0.096 0.000 0.954 29 V HN 1.342 nan 8.190 nan 0.000 0.444 30 G N 1.633 110.567 108.800 0.223 0.000 2.565 30 G HA2 -0.205 3.756 3.960 0.003 0.000 0.295 30 G HA3 -0.205 3.756 3.960 0.003 0.000 0.295 30 G C 0.931 175.933 174.900 0.171 0.000 1.165 30 G CA 0.302 45.506 45.100 0.173 0.000 0.977 30 G HN 1.603 nan 8.290 nan 0.000 0.546 31 G N -1.256 107.528 108.800 -0.027 0.000 3.324 31 G HA2 0.442 4.403 3.960 0.003 0.000 0.251 31 G HA3 0.442 4.403 3.960 0.003 0.000 0.251 31 G C 0.239 174.997 174.900 -0.238 0.000 1.072 31 G CA 0.355 45.406 45.100 -0.081 0.000 0.787 31 G HN 0.529 nan 8.290 nan 0.000 0.537 32 Y N 1.345 121.653 120.300 0.014 0.000 2.724 32 Y HA 0.398 4.949 4.550 0.002 0.000 0.354 32 Y C 0.213 176.004 175.900 -0.182 0.000 1.270 32 Y CA -0.435 57.640 58.100 -0.041 0.000 1.902 32 Y CB 0.147 38.606 38.460 -0.002 0.000 1.981 32 Y HN -0.047 nan 8.280 nan 0.000 0.428 33 L N 1.938 123.048 121.223 -0.188 0.000 2.381 33 L HA 0.515 4.857 4.340 0.003 0.000 0.274 33 L C -0.347 176.321 176.870 -0.336 0.000 0.988 33 L CA -0.225 54.349 54.840 -0.443 0.000 0.824 33 L CB 2.139 43.587 42.059 -1.017 0.000 1.263 33 L HN 0.315 nan 8.230 nan 0.000 0.410 34 T N 2.606 116.929 114.554 -0.384 0.000 2.912 34 T HA 0.617 4.968 4.350 0.003 0.000 0.288 34 T C -1.437 172.974 174.700 -0.481 0.000 1.030 34 T CA -0.287 61.619 62.100 -0.324 0.000 1.020 34 T CB 1.029 69.735 68.868 -0.269 0.000 1.056 34 T HN 0.490 nan 8.240 nan 0.000 0.480 35 W N 2.618 123.736 121.300 -0.303 0.000 2.632 35 W HA 0.659 5.321 4.660 0.002 0.000 0.328 35 W C -1.251 175.051 176.519 -0.363 0.000 1.044 35 W CA -0.766 56.474 57.345 -0.174 0.000 1.225 35 W CB 1.319 30.777 29.460 -0.003 0.000 1.396 35 W HN 0.587 nan 8.180 nan 0.000 0.499 36 Y N 1.048 121.622 120.300 0.458 0.000 2.524 36 Y HA 0.390 4.941 4.550 0.003 0.000 0.344 36 Y C 0.023 176.090 175.900 0.279 0.000 1.012 36 Y CA -1.387 56.896 58.100 0.305 0.000 1.068 36 Y CB 1.965 40.574 38.460 0.249 0.000 1.249 36 Y HN 0.293 nan 8.280 nan 0.000 0.468 37 Q N 2.551 122.510 119.800 0.265 0.000 2.312 37 Q HA 0.307 4.649 4.340 0.003 0.000 0.263 37 Q C -1.719 174.333 176.000 0.087 0.000 0.995 37 Q CA -0.624 55.138 55.803 -0.068 0.000 0.853 37 Q CB 1.250 29.893 28.738 -0.157 0.000 1.300 37 Q HN 0.914 nan 8.270 nan 0.000 0.448 38 H N 3.665 122.659 119.070 -0.126 0.000 2.823 38 H HA 0.384 4.942 4.556 0.003 0.000 0.332 38 H C -1.219 174.084 175.328 -0.043 0.000 0.980 38 H CA -0.654 55.391 56.048 -0.004 0.000 1.286 38 H CB 1.217 31.084 29.762 0.176 0.000 1.541 38 H HN 0.535 nan 8.280 nan 0.000 0.521 39 K N 5.007 125.357 120.400 -0.084 0.000 2.118 39 K HA 0.308 4.630 4.320 0.003 0.000 0.254 39 K C -2.647 173.755 176.600 -0.330 0.000 0.961 39 K CA -2.049 54.137 56.287 -0.169 0.000 0.876 39 K CB 1.461 33.939 32.500 -0.037 0.000 1.077 39 K HN 0.424 nan 8.250 nan 0.000 0.440 40 P HA -0.015 nan 4.420 nan 0.000 0.261 40 P C 0.200 177.451 177.300 -0.082 0.000 1.203 40 P CA 0.650 63.642 63.100 -0.181 0.000 0.767 40 P CB 0.363 32.010 31.700 -0.089 0.000 0.785 41 G N 1.958 110.732 108.800 -0.044 0.000 2.179 41 G HA2 -0.272 3.689 3.960 0.003 0.000 0.257 41 G HA3 -0.272 3.689 3.960 0.003 0.000 0.257 41 G C -0.006 174.921 174.900 0.044 0.000 1.010 41 G CA -0.132 44.980 45.100 0.020 0.000 0.736 41 G HN 0.566 nan 8.290 nan 0.000 0.513 42 Q N -0.872 118.974 119.800 0.076 0.000 2.359 42 Q HA 0.723 5.065 4.340 0.003 0.000 0.275 42 Q C 0.285 176.385 176.000 0.165 0.000 1.082 42 Q CA -0.426 55.431 55.803 0.091 0.000 0.849 42 Q CB 1.891 30.672 28.738 0.071 0.000 1.377 42 Q HN 0.679 nan 8.270 nan 0.000 0.452 43 A N 2.027 124.899 122.820 0.087 0.000 2.440 43 A HA 0.420 4.741 4.320 0.003 0.000 0.251 43 A C -2.237 175.370 177.584 0.038 0.000 1.089 43 A CA -0.939 51.115 52.037 0.029 0.000 0.779 43 A CB -0.344 18.655 19.000 -0.002 0.000 1.022 43 A HN 0.352 nan 8.150 nan 0.000 0.492 44 P HA 0.294 nan 4.420 nan 0.000 0.269 44 P C -0.301 177.003 177.300 0.007 0.000 1.215 44 P CA 0.059 63.084 63.100 -0.124 0.000 0.780 44 P CB 0.441 31.890 31.700 -0.418 0.000 0.898 45 R N 2.202 122.777 120.500 0.126 0.000 2.628 45 R HA 0.468 4.810 4.340 0.003 0.000 0.288 45 R C -1.197 175.286 176.300 0.306 0.000 0.980 45 R CA -0.785 55.411 56.100 0.160 0.000 0.891 45 R CB 0.932 31.281 30.300 0.082 0.000 1.188 45 R HN 0.390 nan 8.270 nan 0.000 0.450 46 L N 6.293 127.684 121.223 0.281 0.000 2.360 46 L HA 0.151 4.493 4.340 0.003 0.000 0.276 46 L C -0.192 176.708 176.870 0.051 0.000 1.121 46 L CA 0.144 55.091 54.840 0.178 0.000 0.845 46 L CB 0.849 42.997 42.059 0.147 0.000 1.143 46 L HN 0.905 nan 8.230 nan 0.000 0.452 47 L N 5.459 126.678 121.223 -0.008 0.000 2.590 47 L HA 0.319 4.661 4.340 0.003 0.000 0.181 47 L C 0.020 176.898 176.870 0.014 0.000 1.134 47 L CA 0.182 54.989 54.840 -0.055 0.000 0.850 47 L CB 0.475 42.478 42.059 -0.094 0.000 1.172 47 L HN 0.480 nan 8.230 nan 0.000 0.498 48 I N -0.085 120.527 120.570 0.069 0.000 2.498 48 I HA 0.273 4.444 4.170 0.003 0.000 0.290 48 I C -1.142 175.065 176.117 0.149 0.000 1.032 48 I CA -0.687 60.675 61.300 0.104 0.000 1.073 48 I CB 2.344 40.419 38.000 0.123 0.000 1.251 48 I HN -0.057 nan 8.210 nan 0.000 0.426 49 F N 2.706 122.655 119.950 -0.002 0.000 2.598 49 F HA 0.630 5.158 4.527 0.002 0.000 0.327 49 F C 0.043 175.839 175.800 -0.005 0.000 1.057 49 F CA -1.097 56.883 58.000 -0.034 0.000 0.957 49 F CB 0.837 39.814 39.000 -0.039 0.000 1.278 49 F HN 0.411 nan 8.300 nan 0.000 0.484 50 D N 1.519 121.969 120.400 0.084 0.000 2.686 50 D HA -0.188 4.453 4.640 0.003 0.000 0.235 50 D C 1.148 177.385 176.300 -0.106 0.000 1.160 50 D CA 1.485 55.449 54.000 -0.060 0.000 0.645 50 D CB -1.131 39.621 40.800 -0.080 0.000 1.039 50 D HN 1.456 nan 8.370 nan 0.000 0.423 51 A N -1.166 121.634 122.820 -0.032 0.000 2.617 51 A HA -0.396 3.926 4.320 0.003 0.000 0.236 51 A C 1.776 179.425 177.584 0.108 0.000 0.514 51 A CA 3.253 55.354 52.037 0.107 0.000 1.126 51 A CB -1.757 17.377 19.000 0.224 0.000 1.393 51 A HN 1.376 nan 8.150 nan 0.000 0.693 52 S N -1.494 114.181 115.700 -0.042 0.000 2.787 52 S HA 0.587 5.059 4.470 0.003 0.000 0.255 52 S C 0.071 174.573 174.600 -0.165 0.000 1.051 52 S CA 0.346 58.509 58.200 -0.062 0.000 1.124 52 S CB -0.193 62.986 63.200 -0.035 0.000 1.104 52 S HN 0.805 nan 8.310 nan 0.000 0.623 53 I N 2.703 123.059 120.570 -0.357 0.000 2.315 53 I HA 0.418 4.590 4.170 0.003 0.000 0.291 53 I C 0.429 176.336 176.117 -0.349 0.000 1.006 53 I CA -0.709 60.296 61.300 -0.492 0.000 1.265 53 I CB 1.026 38.432 38.000 -0.990 0.000 1.387 53 I HN -0.014 nan 8.210 nan 0.000 0.475 54 R N 4.491 124.911 120.500 -0.132 0.000 2.449 54 R HA 0.404 4.745 4.340 0.003 0.000 0.296 54 R C 0.250 176.597 176.300 0.077 0.000 1.047 54 R CA -0.139 55.955 56.100 -0.010 0.000 1.018 54 R CB 0.738 31.049 30.300 0.019 0.000 0.962 54 R HN 0.797 nan 8.270 nan 0.000 0.428 55 A N 2.667 125.571 122.820 0.141 0.000 2.280 55 A HA 0.198 4.520 4.320 0.003 0.000 0.268 55 A C -0.060 177.591 177.584 0.111 0.000 1.111 55 A CA -0.378 51.784 52.037 0.208 0.000 0.814 55 A CB 0.391 19.504 19.000 0.188 0.000 1.093 55 A HN 0.667 nan 8.150 nan 0.000 0.498 56 T N 0.466 115.078 114.554 0.097 0.000 2.853 56 T HA 0.443 4.794 4.350 0.003 0.000 0.298 56 T C 1.402 176.129 174.700 0.046 0.000 0.978 56 T CA 1.200 63.339 62.100 0.065 0.000 1.152 56 T CB 0.568 69.469 68.868 0.054 0.000 0.914 56 T HN 1.984 nan 8.240 nan 0.000 0.539 57 G N 2.962 111.788 108.800 0.042 0.000 2.268 57 G HA2 -0.219 3.742 3.960 0.003 0.000 0.240 57 G HA3 -0.219 3.742 3.960 0.003 0.000 0.240 57 G C 0.240 175.160 174.900 0.035 0.000 1.010 57 G CA -0.548 44.574 45.100 0.036 0.000 0.618 57 G HN 0.649 nan 8.290 nan 0.000 0.516 58 I N 3.951 124.536 120.570 0.024 0.000 2.517 58 I HA 0.250 4.421 4.170 0.003 0.000 0.285 58 I C -1.070 175.099 176.117 0.086 0.000 1.106 58 I CA -2.502 58.799 61.300 0.002 0.000 1.402 58 I CB 0.008 37.970 38.000 -0.063 0.000 1.399 58 I HN 0.080 nan 8.210 nan 0.000 0.535 59 P HA 0.127 nan 4.420 nan 0.000 0.272 59 P C 0.372 177.813 177.300 0.234 0.000 1.240 59 P CA -0.376 62.842 63.100 0.197 0.000 0.791 59 P CB 0.939 32.768 31.700 0.216 0.000 0.978 60 A N 2.250 125.144 122.820 0.124 0.000 2.067 60 A HA -0.171 4.151 4.320 0.003 0.000 0.219 60 A C 2.097 179.697 177.584 0.027 0.000 1.158 60 A CA 1.148 53.229 52.037 0.072 0.000 0.661 60 A CB -0.957 18.063 19.000 0.033 0.000 0.801 60 A HN 0.682 nan 8.150 nan 0.000 0.452 61 R N -1.469 119.020 120.500 -0.018 0.000 2.241 61 R HA -0.024 4.317 4.340 0.003 0.000 0.224 61 R C -0.594 175.518 176.300 -0.314 0.000 1.101 61 R CA 0.520 56.508 56.100 -0.186 0.000 0.995 61 R CB -0.523 29.617 30.300 -0.266 0.000 0.870 61 R HN 0.339 nan 8.270 nan 0.000 0.463 62 F N 1.250 121.154 119.950 -0.077 0.000 2.411 62 F HA 0.311 4.839 4.527 0.003 0.000 0.355 62 F C 0.174 175.901 175.800 -0.123 0.000 1.117 62 F CA -0.331 57.599 58.000 -0.117 0.000 1.139 62 F CB 1.773 40.725 39.000 -0.081 0.000 1.120 62 F HN -0.118 nan 8.300 nan 0.000 0.493 63 S N 1.853 117.535 115.700 -0.030 0.000 2.532 63 S HA 0.769 5.241 4.470 0.003 0.000 0.299 63 S C -0.177 174.361 174.600 -0.102 0.000 1.105 63 S CA -0.746 57.419 58.200 -0.058 0.000 1.018 63 S CB 1.510 64.661 63.200 -0.081 0.000 1.021 63 S HN 0.832 nan 8.310 nan 0.000 0.483 64 G N 1.750 110.518 108.800 -0.054 0.000 2.470 64 G HA2 0.629 4.590 3.960 0.003 0.000 0.320 64 G HA3 0.629 4.590 3.960 0.003 0.000 0.320 64 G C -0.729 174.206 174.900 0.059 0.000 1.245 64 G CA -0.538 44.556 45.100 -0.010 0.000 0.935 64 G HN 0.810 nan 8.290 nan 0.000 0.476 65 S N 0.432 116.203 115.700 0.118 0.000 2.588 65 S HA 0.972 5.444 4.470 0.003 0.000 0.275 65 S C -0.122 174.582 174.600 0.173 0.000 1.130 65 S CA -0.070 58.193 58.200 0.106 0.000 0.855 65 S CB 2.072 65.288 63.200 0.027 0.000 1.116 65 S HN 2.453 nan 8.310 nan 0.000 0.472 66 G N 0.356 109.198 108.800 0.069 0.000 2.351 66 G HA2 0.480 4.442 3.960 0.003 0.000 0.353 66 G HA3 0.480 4.442 3.960 0.003 0.000 0.353 66 G C -0.885 173.903 174.900 -0.187 0.000 1.358 66 G CA -0.159 44.852 45.100 -0.149 0.000 0.995 66 G HN 2.179 nan 8.290 nan 0.000 0.611 67 S N -1.308 114.047 115.700 -0.575 0.000 2.567 67 S HA 0.907 5.378 4.470 0.003 0.000 0.270 67 S C 1.018 175.379 174.600 -0.399 0.000 1.152 67 S CA 0.606 58.645 58.200 -0.269 0.000 0.835 67 S CB 1.290 64.416 63.200 -0.123 0.000 1.115 67 S HN 2.931 nan 8.310 nan 0.000 0.459 68 G N 1.928 110.711 108.800 -0.028 0.000 3.099 68 G HA2 -0.415 3.546 3.960 0.003 0.000 0.331 68 G HA3 -0.415 3.546 3.960 0.003 0.000 0.331 68 G C 1.014 175.981 174.900 0.112 0.000 1.216 68 G CA 2.071 47.190 45.100 0.032 0.000 0.977 68 G HN 2.224 nan 8.290 nan 0.000 0.600 69 T N -2.364 112.160 114.554 -0.049 0.000 2.975 69 T HA 0.445 4.797 4.350 0.003 0.000 0.257 69 T C 0.247 174.944 174.700 -0.005 0.000 1.003 69 T CA 1.250 63.398 62.100 0.079 0.000 0.932 69 T CB 0.719 69.617 68.868 0.049 0.000 1.087 69 T HN 0.706 nan 8.240 nan 0.000 0.512 70 D N 0.178 120.348 120.400 -0.385 0.000 2.502 70 D HA 0.566 5.207 4.640 0.003 0.000 0.249 70 D C -1.470 174.445 176.300 -0.642 0.000 1.092 70 D CA -0.754 53.077 54.000 -0.281 0.000 0.839 70 D CB 0.963 41.670 40.800 -0.155 0.000 1.264 70 D HN 0.183 nan 8.370 nan 0.000 0.511 71 F N 1.129 121.147 119.950 0.112 0.000 2.576 71 F HA 0.563 5.091 4.527 0.002 0.000 0.313 71 F C 0.330 176.299 175.800 0.282 0.000 1.078 71 F CA -0.739 57.375 58.000 0.190 0.000 0.921 71 F CB 2.774 41.897 39.000 0.205 0.000 1.232 71 F HN 0.039 nan 8.300 nan 0.000 0.459 72 T N 2.994 117.809 114.554 0.434 0.000 2.886 72 T HA 0.568 4.920 4.350 0.003 0.000 0.292 72 T C -1.705 173.016 174.700 0.034 0.000 1.012 72 T CA -0.460 61.779 62.100 0.232 0.000 0.982 72 T CB 1.627 70.540 68.868 0.075 0.000 1.018 72 T HN 0.424 nan 8.240 nan 0.000 0.451 73 L N 3.511 124.537 121.223 -0.329 0.000 2.305 73 L HA 0.705 5.047 4.340 0.003 0.000 0.284 73 L C -0.475 176.114 176.870 -0.468 0.000 1.013 73 L CA 0.154 54.530 54.840 -0.772 0.000 0.819 73 L CB 1.543 42.568 42.059 -1.723 0.000 1.227 73 L HN 0.618 nan 8.230 nan 0.000 0.417 74 T N 6.059 120.403 114.554 -0.351 0.000 2.863 74 T HA 0.694 5.046 4.350 0.003 0.000 0.285 74 T C -0.571 173.931 174.700 -0.330 0.000 1.009 74 T CA -0.225 61.704 62.100 -0.286 0.000 0.989 74 T CB 1.312 70.067 68.868 -0.189 0.000 1.004 74 T HN 0.410 nan 8.240 nan 0.000 0.455 75 I N 2.336 122.678 120.570 -0.380 0.000 2.468 75 I HA 0.250 4.421 4.170 0.003 0.000 0.285 75 I C 1.467 177.370 176.117 -0.358 0.000 1.039 75 I CA -0.803 60.193 61.300 -0.506 0.000 1.074 75 I CB 2.268 39.855 38.000 -0.688 0.000 1.228 75 I HN 0.793 nan 8.210 nan 0.000 0.436 76 T N 2.266 116.639 114.554 -0.302 0.000 2.706 76 T HA 0.069 4.421 4.350 0.003 0.000 0.255 76 T C 1.068 175.665 174.700 -0.171 0.000 1.048 76 T CA 0.635 62.614 62.100 -0.201 0.000 1.153 76 T CB -0.067 68.709 68.868 -0.154 0.000 0.865 76 T HN 0.407 nan 8.240 nan 0.000 0.414 77 R N 1.387 121.786 120.500 -0.168 0.000 2.471 77 R HA 0.417 4.759 4.340 0.003 0.000 0.292 77 R C -1.120 175.107 176.300 -0.122 0.000 1.192 77 R CA -0.631 55.401 56.100 -0.112 0.000 1.257 77 R CB 0.372 30.626 30.300 -0.076 0.000 1.130 77 R HN 0.188 nan 8.270 nan 0.000 0.558 78 L N 2.974 124.126 121.223 -0.117 0.000 2.578 78 L HA -0.023 4.318 4.340 0.003 0.000 0.279 78 L C 0.648 177.555 176.870 0.061 0.000 1.227 78 L CA 1.057 55.843 54.840 -0.090 0.000 0.900 78 L CB 0.000 42.022 42.059 -0.062 0.000 1.144 78 L HN 0.542 nan 8.230 nan 0.000 0.496 79 E N 6.379 126.637 120.200 0.097 0.000 2.281 79 E HA 0.376 4.728 4.350 0.003 0.000 0.262 79 E C -1.823 174.979 176.600 0.337 0.000 0.933 79 E CA -1.703 54.794 56.400 0.161 0.000 0.809 79 E CB 0.931 30.691 29.700 0.100 0.000 1.242 79 E HN 0.293 nan 8.360 nan 0.000 0.418 80 P HA -0.208 nan 4.420 nan 0.000 0.216 80 P C 1.016 178.496 177.300 0.299 0.000 1.150 80 P CA 1.467 64.675 63.100 0.181 0.000 0.837 80 P CB 0.253 31.954 31.700 0.002 0.000 0.786 81 E N 0.401 120.737 120.200 0.227 0.000 2.511 81 E HA -0.133 4.219 4.350 0.003 0.000 0.196 81 E C 0.328 177.100 176.600 0.287 0.000 1.066 81 E CA 0.761 57.294 56.400 0.221 0.000 0.871 81 E CB -0.950 28.837 29.700 0.144 0.000 0.863 81 E HN 0.216 nan 8.360 nan 0.000 0.520 82 D N 0.089 120.694 120.400 0.342 0.000 2.339 82 D HA 0.053 4.695 4.640 0.003 0.000 0.217 82 D C -0.403 176.018 176.300 0.203 0.000 1.050 82 D CA 0.003 54.181 54.000 0.297 0.000 0.856 82 D CB -0.345 40.499 40.800 0.075 0.000 0.922 82 D HN 0.161 nan 8.370 nan 0.000 0.518 83 F N 1.332 121.392 119.950 0.184 0.000 2.404 83 F HA 0.492 5.021 4.527 0.003 0.000 0.359 83 F C 0.887 176.756 175.800 0.116 0.000 1.134 83 F CA -0.374 57.721 58.000 0.158 0.000 1.160 83 F CB 0.741 39.791 39.000 0.084 0.000 1.186 83 F HN -0.144 nan 8.300 nan 0.000 0.526 84 A N 1.967 124.921 122.820 0.224 0.000 2.806 84 A HA 0.811 5.132 4.320 0.003 0.000 0.310 84 A C -1.693 175.872 177.584 -0.031 0.000 1.169 84 A CA -0.720 51.327 52.037 0.018 0.000 0.621 84 A CB 0.734 19.639 19.000 -0.159 0.000 1.412 84 A HN 0.183 nan 8.150 nan 0.000 0.576 85 V N 0.459 120.256 119.914 -0.194 0.000 2.459 85 V HA 0.542 4.664 4.120 0.003 0.000 0.295 85 V C -1.444 174.436 176.094 -0.356 0.000 1.029 85 V CA -0.226 61.966 62.300 -0.180 0.000 0.874 85 V CB 0.930 32.641 31.823 -0.187 0.000 0.985 85 V HN 0.640 nan 8.190 nan 0.000 0.438 86 Y N 3.686 123.944 120.300 -0.069 0.000 2.335 86 Y HA 0.651 5.202 4.550 0.002 0.000 0.338 86 Y C -0.519 175.426 175.900 0.075 0.000 0.977 86 Y CA -0.556 57.611 58.100 0.112 0.000 1.114 86 Y CB 1.564 40.129 38.460 0.174 0.000 1.182 86 Y HN 0.533 nan 8.280 nan 0.000 0.463 87 Y N 1.840 122.444 120.300 0.507 0.000 2.468 87 Y HA 0.563 5.114 4.550 0.002 0.000 0.342 87 Y C 0.197 176.291 175.900 0.324 0.000 1.021 87 Y CA -1.352 56.990 58.100 0.403 0.000 1.079 87 Y CB 1.385 40.058 38.460 0.354 0.000 1.226 87 Y HN 0.724 nan 8.280 nan 0.000 0.460 88 c N 1.819 120.524 118.600 0.176 0.000 2.399 88 c HA 0.830 5.402 4.570 0.003 0.000 0.348 88 c C -0.648 173.372 174.090 -0.117 0.000 1.183 88 c CA -0.573 55.513 56.329 -0.407 0.000 2.023 88 c CB 1.422 43.326 42.510 -1.010 0.000 2.361 88 c HN 0.863 nan 8.230 nan 0.000 0.521 89 Q N 1.256 120.866 119.800 -0.316 0.000 2.418 89 Q HA 0.401 4.743 4.340 0.003 0.000 0.282 89 Q C -1.956 173.803 176.000 -0.402 0.000 1.044 89 Q CA -0.113 55.462 55.803 -0.381 0.000 0.813 89 Q CB 2.453 30.997 28.738 -0.323 0.000 1.428 89 Q HN 0.955 nan 8.270 nan 0.000 0.402 90 Q N 2.570 122.133 119.800 -0.395 0.000 2.365 90 Q HA 0.421 4.762 4.340 0.003 0.000 0.269 90 Q C -0.814 175.020 176.000 -0.275 0.000 1.061 90 Q CA -0.256 55.380 55.803 -0.278 0.000 0.816 90 Q CB 1.375 29.993 28.738 -0.200 0.000 1.325 90 Q HN 0.883 nan 8.270 nan 0.000 0.446 91 R N 1.214 121.621 120.500 -0.155 0.000 2.616 91 R HA 0.257 4.599 4.340 0.003 0.000 0.427 91 R C 0.651 176.959 176.300 0.014 0.000 1.030 91 R CA -0.091 55.901 56.100 -0.180 0.000 1.133 91 R CB 0.234 30.394 30.300 -0.233 0.000 1.444 91 R HN 0.444 nan 8.270 nan 0.000 0.578 92 S N 0.511 116.241 115.700 0.051 0.000 2.395 92 S HA 0.160 4.631 4.470 0.003 0.000 0.225 92 S C 0.824 175.467 174.600 0.071 0.000 1.027 92 S CA 0.457 58.679 58.200 0.037 0.000 0.965 92 S CB 0.124 63.416 63.200 0.153 0.000 0.812 92 S HN 0.462 nan 8.310 nan 0.000 0.482 93 M N 2.734 122.417 119.600 0.137 0.000 2.007 93 M HA 0.359 4.840 4.480 0.003 0.000 0.285 93 M C -1.859 174.566 176.300 0.210 0.000 0.893 93 M CA -0.571 54.792 55.300 0.104 0.000 0.925 93 M CB 1.121 33.760 32.600 0.064 0.000 1.568 93 M HN 0.516 nan 8.290 nan 0.000 0.414 94 W N 4.038 125.288 121.300 -0.083 0.000 3.062 94 W HA 0.781 5.442 4.660 0.003 0.000 0.336 94 W C -2.987 173.494 176.519 -0.063 0.000 1.224 94 W CA -1.567 55.733 57.345 -0.075 0.000 1.159 94 W CB -0.583 28.820 29.460 -0.095 0.000 1.454 94 W HN 0.331 nan 8.180 nan 0.000 0.569 95 P HA 0.370 nan 4.420 nan 0.000 0.276 95 P C -2.223 175.166 177.300 0.149 0.000 1.244 95 P CA -0.745 62.524 63.100 0.281 0.000 0.801 95 P CB 0.372 32.213 31.700 0.234 0.000 1.006 96 P HA 0.164 nan 4.420 nan 0.000 0.281 96 P C -0.453 176.918 177.300 0.118 0.000 1.249 96 P CA -0.342 62.844 63.100 0.143 0.000 0.810 96 P CB 0.843 32.591 31.700 0.080 0.000 1.008 97 V N 1.731 121.652 119.914 0.011 0.000 2.715 97 V HA 0.217 4.339 4.120 0.003 0.000 0.299 97 V C 1.005 176.977 176.094 -0.203 0.000 1.054 97 V CA 0.669 62.815 62.300 -0.258 0.000 1.077 97 V CB 0.930 32.455 31.823 -0.498 0.000 0.972 97 V HN 0.808 nan 8.190 nan 0.000 0.484 98 T N 4.849 119.222 114.554 -0.302 0.000 2.893 98 T HA 0.721 5.073 4.350 0.003 0.000 0.291 98 T C -1.104 173.400 174.700 -0.326 0.000 1.028 98 T CA -0.326 61.666 62.100 -0.179 0.000 0.995 98 T CB 0.768 69.603 68.868 -0.055 0.000 1.051 98 T HN 0.286 nan 8.240 nan 0.000 0.470 99 F N 0.938 120.855 119.950 -0.056 0.000 2.598 99 F HA 0.710 5.239 4.527 0.003 0.000 0.327 99 F C 1.174 176.988 175.800 0.023 0.000 1.057 99 F CA -0.848 57.132 58.000 -0.033 0.000 0.957 99 F CB 1.636 40.593 39.000 -0.072 0.000 1.278 99 F HN 0.736 nan 8.300 nan 0.000 0.484 100 G N -0.023 108.969 108.800 0.321 0.000 2.562 100 G HA2 0.294 4.256 3.960 0.003 0.000 0.275 100 G HA3 0.294 4.256 3.960 0.003 0.000 0.275 100 G C 0.258 175.363 174.900 0.342 0.000 1.196 100 G CA -0.514 44.735 45.100 0.248 0.000 0.908 100 G HN 0.670 nan 8.290 nan 0.000 0.524 101 Q N -0.150 119.797 119.800 0.246 0.000 2.435 101 Q HA 0.220 4.561 4.340 0.003 0.000 0.207 101 Q C 0.891 177.036 176.000 0.241 0.000 0.956 101 Q CA 0.735 56.678 55.803 0.234 0.000 0.917 101 Q CB -0.022 28.804 28.738 0.146 0.000 0.997 101 Q HN 1.615 nan 8.270 nan 0.000 0.497 102 G N 0.443 109.336 108.800 0.155 0.000 2.785 102 G HA2 -0.142 3.820 3.960 0.003 0.000 0.686 102 G HA3 -0.142 3.820 3.960 0.003 0.000 0.686 102 G C -0.925 173.943 174.900 -0.053 0.000 1.155 102 G CA -0.253 44.726 45.100 -0.201 0.000 0.760 102 G HN 0.146 nan 8.290 nan 0.000 0.624 103 T N 2.010 116.544 114.554 -0.034 0.000 2.824 103 T HA 0.593 4.945 4.350 0.003 0.000 0.282 103 T C 0.232 174.972 174.700 0.067 0.000 0.993 103 T CA -0.500 61.638 62.100 0.063 0.000 0.967 103 T CB 1.451 70.397 68.868 0.130 0.000 0.960 103 T HN 0.785 nan 8.240 nan 0.000 0.441 104 K N 3.666 124.109 120.400 0.072 0.000 2.185 104 K HA 0.558 4.880 4.320 0.003 0.000 0.269 104 K C -1.170 175.513 176.600 0.138 0.000 0.987 104 K CA -0.811 55.535 56.287 0.098 0.000 0.865 104 K CB 0.816 33.364 32.500 0.081 0.000 1.090 104 K HN 0.280 nan 8.250 nan 0.000 0.450 105 L N 3.961 125.292 121.223 0.181 0.000 2.280 105 L HA 0.392 4.733 4.340 0.003 0.000 0.287 105 L C -0.745 176.319 176.870 0.323 0.000 1.023 105 L CA 0.074 55.008 54.840 0.156 0.000 0.819 105 L CB 1.096 43.181 42.059 0.043 0.000 1.212 105 L HN 0.868 nan 8.230 nan 0.000 0.420 106 E N 4.794 125.228 120.200 0.390 0.000 2.277 106 E HA 0.374 4.726 4.350 0.003 0.000 0.266 106 E C -0.983 175.903 176.600 0.476 0.000 0.901 106 E CA -0.834 55.841 56.400 0.457 0.000 0.782 106 E CB 1.816 31.723 29.700 0.344 0.000 1.228 106 E HN 0.602 nan 8.360 nan 0.000 0.424 107 I N 3.440 124.089 120.570 0.132 0.000 2.517 107 I HA 0.068 4.240 4.170 0.003 0.000 0.285 107 I C 0.678 176.743 176.117 -0.086 0.000 1.106 107 I CA 0.183 61.379 61.300 -0.175 0.000 1.402 107 I CB 0.355 38.037 38.000 -0.531 0.000 1.399 107 I HN 0.261 nan 8.210 nan 0.000 0.535 108 K N 7.547 127.920 120.400 -0.045 0.000 2.205 108 K HA 0.446 4.768 4.320 0.003 0.000 0.279 108 K C -0.432 175.974 176.600 -0.323 0.000 1.027 108 K CA -0.462 55.758 56.287 -0.111 0.000 0.932 108 K CB 1.021 33.557 32.500 0.061 0.000 1.032 108 K HN 0.580 nan 8.250 nan 0.000 0.466 109 R N 1.081 121.221 120.500 -0.600 0.000 2.781 109 R HA 0.239 4.580 4.340 0.003 0.000 0.269 109 R C -0.841 175.257 176.300 -0.337 0.000 1.025 109 R CA -0.610 55.162 56.100 -0.547 0.000 0.914 109 R CB 1.753 31.451 30.300 -1.003 0.000 1.236 109 R HN 0.913 nan 8.270 nan 0.000 0.465 110 T N -1.049 113.416 114.554 -0.148 0.000 2.860 110 T HA 0.221 4.573 4.350 0.003 0.000 0.299 110 T C 0.509 175.291 174.700 0.136 0.000 1.045 110 T CA -0.675 61.430 62.100 0.009 0.000 1.071 110 T CB 0.829 69.704 68.868 0.011 0.000 0.985 110 T HN 0.171 nan 8.240 nan 0.000 0.537 111 V N 1.708 121.750 119.914 0.213 0.000 2.585 111 V HA 0.488 4.610 4.120 0.003 0.000 0.296 111 V C 0.663 176.905 176.094 0.246 0.000 1.035 111 V CA -0.050 62.433 62.300 0.305 0.000 1.084 111 V CB 0.044 32.001 31.823 0.222 0.000 0.953 111 V HN 1.239 nan 8.190 nan 0.000 0.483 112 A N 4.646 127.658 122.820 0.319 0.000 2.359 112 A HA 0.854 5.176 4.320 0.003 0.000 0.303 112 A C -0.095 177.618 177.584 0.216 0.000 1.066 112 A CA -0.263 51.905 52.037 0.219 0.000 0.730 112 A CB 1.408 20.520 19.000 0.185 0.000 1.211 112 A HN 1.234 nan 8.150 nan 0.000 0.439 113 A N 3.868 126.756 122.820 0.113 0.000 2.340 113 A HA 0.771 5.093 4.320 0.003 0.000 0.268 113 A C -2.297 175.263 177.584 -0.041 0.000 1.100 113 A CA -1.385 50.644 52.037 -0.014 0.000 0.803 113 A CB -0.157 18.850 19.000 0.013 0.000 1.043 113 A HN 0.612 nan 8.150 nan 0.000 0.488 114 P HA 0.241 nan 4.420 nan 0.000 0.277 114 P C -0.512 176.745 177.300 -0.071 0.000 1.240 114 P CA -0.237 62.827 63.100 -0.060 0.000 0.798 114 P CB 1.118 32.632 31.700 -0.311 0.000 0.979 115 S N 0.563 116.267 115.700 0.006 0.000 2.499 115 S HA 0.360 4.832 4.470 0.003 0.000 0.279 115 S C 0.012 174.478 174.600 -0.223 0.000 1.219 115 S CA -0.517 57.609 58.200 -0.124 0.000 1.062 115 S CB 0.457 63.678 63.200 0.036 0.000 0.978 115 S HN 0.189 nan 8.310 nan 0.000 0.489 116 V N 4.723 124.341 119.914 -0.493 0.000 2.459 116 V HA 0.620 4.742 4.120 0.003 0.000 0.295 116 V C -0.917 174.763 176.094 -0.691 0.000 1.029 116 V CA -0.603 61.461 62.300 -0.393 0.000 0.874 116 V CB 0.767 32.428 31.823 -0.269 0.000 0.985 116 V HN 0.790 nan 8.190 nan 0.000 0.438 117 F N 4.007 123.915 119.950 -0.071 0.000 2.588 117 F HA 0.676 5.204 4.527 0.003 0.000 0.310 117 F C -0.282 175.389 175.800 -0.216 0.000 1.082 117 F CA -0.700 57.194 58.000 -0.178 0.000 0.929 117 F CB 2.112 40.960 39.000 -0.252 0.000 1.254 117 F HN 0.323 nan 8.300 nan 0.000 0.455 118 I N 2.164 122.668 120.570 -0.110 0.000 2.530 118 I HA 0.577 4.749 4.170 0.003 0.000 0.297 118 I C -1.706 174.223 176.117 -0.314 0.000 1.011 118 I CA -0.691 60.599 61.300 -0.015 0.000 1.107 118 I CB 1.383 39.508 38.000 0.208 0.000 1.285 118 I HN 0.462 nan 8.210 nan 0.000 0.436 119 F N 7.824 127.924 119.950 0.250 0.000 2.518 119 F HA 0.570 5.098 4.527 0.003 0.000 0.323 119 F C -2.236 173.575 175.800 0.019 0.000 1.129 119 F CA -2.051 56.000 58.000 0.085 0.000 0.920 119 F CB 1.579 40.618 39.000 0.065 0.000 1.160 119 F HN 0.238 nan 8.300 nan 0.000 0.440 120 P HA 0.290 nan 4.420 nan 0.000 0.281 120 P C -2.696 174.504 177.300 -0.166 0.000 1.264 120 P CA -1.790 61.106 63.100 -0.340 0.000 0.824 120 P CB 0.549 31.638 31.700 -1.018 0.000 1.092 121 P HA 0.039 nan 4.420 nan 0.000 0.272 121 P C -0.104 177.072 177.300 -0.207 0.000 1.223 121 P CA 0.109 63.044 63.100 -0.275 0.000 0.784 121 P CB 0.390 31.770 31.700 -0.533 0.000 0.923 122 S N 0.643 116.254 115.700 -0.150 0.000 2.586 122 S HA 0.161 4.632 4.470 0.003 0.000 0.274 122 S C 0.820 175.364 174.600 -0.093 0.000 1.281 122 S CA -0.548 57.591 58.200 -0.102 0.000 1.035 122 S CB 0.734 63.885 63.200 -0.082 0.000 0.962 122 S HN 0.327 nan 8.310 nan 0.000 0.512 123 D N 1.515 121.880 120.400 -0.057 0.000 2.117 123 D HA -0.136 4.506 4.640 0.003 0.000 0.197 123 D C 2.062 178.341 176.300 -0.035 0.000 0.987 123 D CA 1.515 55.495 54.000 -0.033 0.000 0.829 123 D CB -0.201 40.591 40.800 -0.013 0.000 0.961 123 D HN 0.834 nan 8.370 nan 0.000 0.460 124 E N 0.855 121.032 120.200 -0.038 0.000 2.097 124 E HA -0.274 4.078 4.350 0.003 0.000 0.196 124 E C 2.006 178.580 176.600 -0.044 0.000 1.000 124 E CA 0.965 57.344 56.400 -0.036 0.000 0.804 124 E CB -0.557 29.120 29.700 -0.038 0.000 0.740 124 E HN 0.428 nan 8.360 nan 0.000 0.454 125 Q N 0.663 120.426 119.800 -0.062 0.000 2.172 125 Q HA -0.067 4.275 4.340 0.003 0.000 0.200 125 Q C 2.467 178.427 176.000 -0.067 0.000 0.964 125 Q CA 0.466 56.226 55.803 -0.071 0.000 0.855 125 Q CB 0.029 28.708 28.738 -0.098 0.000 0.918 125 Q HN 0.291 nan 8.270 nan 0.000 0.444 126 L N 0.592 121.774 121.223 -0.068 0.000 2.083 126 L HA -0.201 4.141 4.340 0.003 0.000 0.209 126 L C 2.239 179.101 176.870 -0.013 0.000 1.083 126 L CA 1.379 56.193 54.840 -0.043 0.000 0.752 126 L CB -0.245 41.799 42.059 -0.024 0.000 0.899 126 L HN 0.086 nan 8.230 nan 0.000 0.433 127 K N -0.334 120.059 120.400 -0.012 0.000 2.360 127 K HA -0.144 4.177 4.320 0.003 0.000 0.201 127 K C 2.069 178.665 176.600 -0.007 0.000 1.046 127 K CA 1.446 57.730 56.287 -0.005 0.000 0.940 127 K CB -0.213 32.283 32.500 -0.007 0.000 0.748 127 K HN 0.372 nan 8.250 nan 0.000 0.465 128 S N -0.724 114.966 115.700 -0.016 0.000 2.575 128 S HA 0.110 4.581 4.470 0.003 0.000 0.215 128 S C 1.299 175.892 174.600 -0.011 0.000 0.966 128 S CA 0.366 58.557 58.200 -0.015 0.000 0.911 128 S CB 0.335 63.521 63.200 -0.023 0.000 0.780 128 S HN 0.414 nan 8.310 nan 0.000 0.514 129 G N -0.063 108.733 108.800 -0.007 0.000 2.141 129 G HA2 -0.167 3.794 3.960 0.003 0.000 0.242 129 G HA3 -0.167 3.794 3.960 0.003 0.000 0.242 129 G C 0.068 174.967 174.900 -0.001 0.000 0.982 129 G CA 0.135 45.237 45.100 0.003 0.000 0.662 129 G HN 0.782 nan 8.290 nan 0.000 0.527 130 T N -0.444 114.097 114.554 -0.022 0.000 2.900 130 T HA 0.820 5.171 4.350 0.003 0.000 0.303 130 T C -0.381 174.266 174.700 -0.087 0.000 1.142 130 T CA 0.234 62.311 62.100 -0.038 0.000 1.007 130 T CB 2.198 71.042 68.868 -0.040 0.000 1.156 130 T HN 1.603 nan 8.240 nan 0.000 0.490 131 A N 1.445 124.195 122.820 -0.118 0.000 2.374 131 A HA 0.789 5.111 4.320 0.003 0.000 0.305 131 A C -0.507 176.946 177.584 -0.217 0.000 1.053 131 A CA -0.721 51.168 52.037 -0.247 0.000 0.726 131 A CB 1.376 20.116 19.000 -0.434 0.000 1.229 131 A HN 0.637 nan 8.150 nan 0.000 0.431 132 S N 0.831 116.399 115.700 -0.220 0.000 2.478 132 S HA 0.609 5.081 4.470 0.003 0.000 0.312 132 S C -0.449 174.060 174.600 -0.151 0.000 1.094 132 S CA -0.474 57.627 58.200 -0.166 0.000 1.081 132 S CB 1.396 64.531 63.200 -0.107 0.000 1.007 132 S HN 0.677 nan 8.310 nan 0.000 0.475 133 V N 3.551 123.373 119.914 -0.154 0.000 2.459 133 V HA 0.583 4.705 4.120 0.003 0.000 0.295 133 V C -0.338 175.841 176.094 0.142 0.000 1.029 133 V CA -0.727 61.570 62.300 -0.004 0.000 0.874 133 V CB 1.620 33.399 31.823 -0.073 0.000 0.985 133 V HN 0.629 nan 8.190 nan 0.000 0.438 134 V N 3.409 123.571 119.914 0.414 0.000 2.555 134 V HA 0.462 4.584 4.120 0.003 0.000 0.302 134 V C -0.332 176.176 176.094 0.691 0.000 1.038 134 V CA -0.447 62.170 62.300 0.529 0.000 0.887 134 V CB 1.868 33.895 31.823 0.341 0.000 0.991 134 V HN 1.042 nan 8.190 nan 0.000 0.434 135 c N 6.689 125.648 118.600 0.598 0.000 2.369 135 c HA 0.818 5.389 4.570 0.003 0.000 0.322 135 c C -0.673 173.584 174.090 0.279 0.000 1.258 135 c CA -0.574 55.930 56.329 0.293 0.000 1.487 135 c CB 0.542 42.961 42.510 -0.150 0.000 2.165 135 c HN 0.844 nan 8.230 nan 0.000 0.483 136 L N 6.285 127.694 121.223 0.310 0.000 2.346 136 L HA 0.828 5.169 4.340 0.003 0.000 0.276 136 L C -1.349 175.700 176.870 0.298 0.000 1.006 136 L CA -0.200 54.847 54.840 0.344 0.000 0.817 136 L CB 1.555 43.901 42.059 0.477 0.000 1.272 136 L HN 0.616 nan 8.230 nan 0.000 0.421 137 L N 5.225 126.604 121.223 0.261 0.000 2.345 137 L HA 0.503 4.844 4.340 0.003 0.000 0.274 137 L C -0.461 176.661 176.870 0.420 0.000 0.999 137 L CA 0.052 55.021 54.840 0.215 0.000 0.849 137 L CB 1.364 43.429 42.059 0.010 0.000 1.220 137 L HN 0.627 nan 8.230 nan 0.000 0.422 138 N N 3.476 122.408 118.700 0.387 0.000 2.421 138 N HA 0.341 5.083 4.740 0.003 0.000 0.285 138 N C -0.650 175.058 175.510 0.329 0.000 1.027 138 N CA -0.650 52.613 53.050 0.354 0.000 0.918 138 N CB 0.782 39.469 38.487 0.332 0.000 1.152 138 N HN 0.541 nan 8.380 nan 0.000 0.485 139 N N 1.988 120.806 118.700 0.197 0.000 2.642 139 N HA -0.202 4.539 4.740 0.003 0.000 0.269 139 N C -1.404 174.202 175.510 0.159 0.000 1.073 139 N CA 0.881 53.984 53.050 0.089 0.000 0.748 139 N CB -1.108 37.427 38.487 0.080 0.000 0.894 139 N HN 0.373 nan 8.380 nan 0.000 0.548 140 F N -0.788 119.216 119.950 0.091 0.000 2.579 140 F HA 0.818 5.347 4.527 0.003 0.000 0.324 140 F C -0.596 175.378 175.800 0.290 0.000 1.058 140 F CA -1.375 56.662 58.000 0.061 0.000 0.944 140 F CB 1.269 40.128 39.000 -0.235 0.000 1.245 140 F HN 0.063 nan 8.300 nan 0.000 0.477 141 Y N 2.402 122.951 120.300 0.415 0.000 2.442 141 Y HA 0.505 5.057 4.550 0.003 0.000 0.330 141 Y C -2.912 173.270 175.900 0.471 0.000 1.100 141 Y CA -2.160 56.178 58.100 0.395 0.000 1.034 141 Y CB 2.581 41.159 38.460 0.197 0.000 1.285 141 Y HN 0.535 nan 8.280 nan 0.000 0.440 142 P HA 0.154 nan 4.420 nan 0.000 0.286 142 P C 0.145 177.354 177.300 -0.151 0.000 1.293 142 P CA -0.070 62.532 63.100 -0.829 0.000 0.770 142 P CB 1.199 32.468 31.700 -0.717 0.000 1.206 143 R N -0.390 119.899 120.500 -0.352 0.000 2.115 143 R HA -0.092 4.250 4.340 0.003 0.000 0.230 143 R C 0.093 176.377 176.300 -0.026 0.000 1.111 143 R CA 1.045 56.936 56.100 -0.349 0.000 0.976 143 R CB -0.318 29.490 30.300 -0.820 0.000 0.870 143 R HN 0.504 nan 8.270 nan 0.000 0.445 144 E N 0.424 120.575 120.200 -0.081 0.000 2.406 144 E HA 0.174 4.526 4.350 0.003 0.000 0.258 144 E C -0.866 175.741 176.600 0.011 0.000 1.043 144 E CA 0.255 56.624 56.400 -0.051 0.000 0.929 144 E CB 1.294 30.932 29.700 -0.104 0.000 0.969 144 E HN 0.316 nan 8.360 nan 0.000 0.462 145 A N 3.671 126.508 122.820 0.029 0.000 2.515 145 A HA 0.734 5.055 4.320 0.003 0.000 0.296 145 A C -0.984 176.566 177.584 -0.057 0.000 1.094 145 A CA -0.849 51.172 52.037 -0.026 0.000 0.718 145 A CB 1.661 20.541 19.000 -0.200 0.000 1.307 145 A HN 0.431 nan 8.150 nan 0.000 0.408 146 K N 1.011 121.358 120.400 -0.087 0.000 2.507 146 K HA 0.639 4.960 4.320 0.003 0.000 0.251 146 K C -1.976 174.554 176.600 -0.116 0.000 0.943 146 K CA -0.403 55.837 56.287 -0.078 0.000 0.794 146 K CB 2.057 34.520 32.500 -0.062 0.000 1.188 146 K HN 0.479 nan 8.250 nan 0.000 0.428 147 V N 3.986 123.834 119.914 -0.109 0.000 2.448 147 V HA 0.360 4.482 4.120 0.003 0.000 0.295 147 V C -0.820 175.181 176.094 -0.156 0.000 1.025 147 V CA -0.738 61.452 62.300 -0.184 0.000 0.859 147 V CB 1.641 33.352 31.823 -0.186 0.000 0.988 147 V HN 0.788 nan 8.190 nan 0.000 0.431 148 Q N 3.056 122.729 119.800 -0.211 0.000 2.325 148 Q HA 0.425 4.766 4.340 0.003 0.000 0.270 148 Q C -1.604 174.303 176.000 -0.156 0.000 1.020 148 Q CA -0.389 55.350 55.803 -0.106 0.000 0.785 148 Q CB 2.251 30.951 28.738 -0.062 0.000 1.259 148 Q HN 0.733 nan 8.270 nan 0.000 0.452 149 W N 2.517 123.817 121.300 -0.001 0.000 2.365 149 W HA 0.425 5.086 4.660 0.003 0.000 0.316 149 W C -0.035 176.467 176.519 -0.029 0.000 1.164 149 W CA -0.345 57.001 57.345 0.003 0.000 1.204 149 W CB 1.054 30.532 29.460 0.030 0.000 1.213 149 W HN 0.245 nan 8.180 nan 0.000 0.539 150 K N 2.172 122.711 120.400 0.231 0.000 2.463 150 K HA 0.555 4.876 4.320 0.003 0.000 0.255 150 K C -1.431 175.151 176.600 -0.029 0.000 0.942 150 K CA -0.665 55.657 56.287 0.059 0.000 0.814 150 K CB 1.901 34.395 32.500 -0.011 0.000 1.122 150 K HN 0.179 nan 8.250 nan 0.000 0.425 151 V N 3.522 123.348 119.914 -0.146 0.000 2.407 151 V HA 0.148 4.270 4.120 0.003 0.000 0.291 151 V C -0.558 175.312 176.094 -0.374 0.000 1.018 151 V CA -0.843 61.222 62.300 -0.393 0.000 0.842 151 V CB 1.534 33.089 31.823 -0.446 0.000 0.996 151 V HN 0.871 nan 8.190 nan 0.000 0.426 152 D N 4.654 124.834 120.400 -0.367 0.000 2.720 152 D HA -0.246 4.396 4.640 0.003 0.000 0.229 152 D C 0.980 177.197 176.300 -0.139 0.000 1.198 152 D CA 1.465 55.343 54.000 -0.203 0.000 0.639 152 D CB -0.854 39.892 40.800 -0.091 0.000 1.003 152 D HN 1.097 nan 8.370 nan 0.000 0.411 153 N N -3.457 115.167 118.700 -0.127 0.000 2.857 153 N HA -0.282 4.460 4.740 0.003 0.000 0.242 153 N C 0.180 175.646 175.510 -0.073 0.000 0.983 153 N CA 1.369 54.369 53.050 -0.084 0.000 0.934 153 N CB -1.158 37.293 38.487 -0.060 0.000 1.115 153 N HN 0.580 nan 8.380 nan 0.000 0.593 154 A N 0.263 123.023 122.820 -0.099 0.000 2.354 154 A HA 0.579 4.901 4.320 0.003 0.000 0.281 154 A C 0.317 177.870 177.584 -0.051 0.000 1.174 154 A CA -0.526 51.464 52.037 -0.078 0.000 0.828 154 A CB 0.328 19.265 19.000 -0.105 0.000 1.099 154 A HN 0.392 nan 8.150 nan 0.000 0.516 155 L N 2.849 124.059 121.223 -0.021 0.000 2.455 155 L HA 0.191 4.532 4.340 0.003 0.000 0.272 155 L C -0.046 176.838 176.870 0.024 0.000 1.174 155 L CA 0.298 55.144 54.840 0.011 0.000 0.869 155 L CB 0.546 42.610 42.059 0.009 0.000 1.130 155 L HN 0.658 nan 8.230 nan 0.000 0.474 156 Q N 4.019 123.862 119.800 0.071 0.000 2.257 156 Q HA 0.418 4.760 4.340 0.003 0.000 0.255 156 Q C -0.810 175.239 176.000 0.083 0.000 0.920 156 Q CA -0.232 55.611 55.803 0.067 0.000 0.927 156 Q CB 1.738 30.526 28.738 0.083 0.000 1.229 156 Q HN 0.703 nan 8.270 nan 0.000 0.433 157 S N -0.173 115.557 115.700 0.049 0.000 2.548 157 S HA 0.600 5.071 4.470 0.003 0.000 0.276 157 S C 0.444 175.065 174.600 0.035 0.000 1.129 157 S CA 0.404 58.635 58.200 0.051 0.000 0.931 157 S CB 1.055 64.279 63.200 0.039 0.000 1.068 157 S HN 0.886 nan 8.310 nan 0.000 0.480 158 G N 3.687 112.511 108.800 0.040 0.000 2.179 158 G HA2 -0.253 3.709 3.960 0.003 0.000 0.260 158 G HA3 -0.253 3.709 3.960 0.003 0.000 0.260 158 G C 0.088 174.997 174.900 0.015 0.000 0.977 158 G CA 0.573 45.690 45.100 0.027 0.000 0.641 158 G HN 1.114 nan 8.290 nan 0.000 0.533 159 N N 0.110 118.812 118.700 0.005 0.000 2.338 159 N HA 0.413 5.155 4.740 0.003 0.000 0.251 159 N C 0.146 175.619 175.510 -0.062 0.000 1.199 159 N CA 0.502 53.535 53.050 -0.029 0.000 0.879 159 N CB 0.362 38.822 38.487 -0.045 0.000 1.159 159 N HN 0.966 nan 8.380 nan 0.000 0.514 160 S N -1.220 114.474 115.700 -0.010 0.000 2.564 160 S HA 0.589 5.061 4.470 0.003 0.000 0.274 160 S C -1.094 173.548 174.600 0.071 0.000 1.124 160 S CA -0.786 57.418 58.200 0.007 0.000 0.869 160 S CB 2.415 65.651 63.200 0.059 0.000 1.105 160 S HN 0.117 nan 8.310 nan 0.000 0.472 161 Q N 0.281 120.134 119.800 0.088 0.000 2.397 161 Q HA 0.553 4.894 4.340 0.003 0.000 0.275 161 Q C -1.401 174.676 176.000 0.129 0.000 1.090 161 Q CA -0.639 55.218 55.803 0.092 0.000 0.809 161 Q CB 2.714 31.486 28.738 0.057 0.000 1.362 161 Q HN 0.772 nan 8.270 nan 0.000 0.431 162 E N 0.778 121.046 120.200 0.113 0.000 2.238 162 E HA 0.503 4.855 4.350 0.003 0.000 0.267 162 E C -1.485 175.174 176.600 0.098 0.000 0.887 162 E CA -0.422 56.051 56.400 0.121 0.000 0.769 162 E CB 2.071 31.838 29.700 0.111 0.000 1.187 162 E HN 0.559 nan 8.360 nan 0.000 0.416 163 S N 1.444 117.208 115.700 0.107 0.000 2.541 163 S HA 0.608 5.080 4.470 0.003 0.000 0.280 163 S C -1.027 173.641 174.600 0.113 0.000 1.112 163 S CA -0.684 57.572 58.200 0.093 0.000 0.925 163 S CB 1.546 64.791 63.200 0.075 0.000 1.067 163 S HN 0.178 nan 8.310 nan 0.000 0.479 164 V N 3.132 123.107 119.914 0.102 0.000 2.581 164 V HA 0.629 4.751 4.120 0.003 0.000 0.303 164 V C 0.805 176.972 176.094 0.122 0.000 1.041 164 V CA -0.585 61.789 62.300 0.122 0.000 0.907 164 V CB 1.810 33.682 31.823 0.081 0.000 0.994 164 V HN 1.119 nan 8.190 nan 0.000 0.442 165 T N 0.733 115.373 114.554 0.143 0.000 2.828 165 T HA 0.368 4.720 4.350 0.003 0.000 0.290 165 T C -0.034 174.776 174.700 0.183 0.000 1.019 165 T CA -0.652 61.521 62.100 0.122 0.000 1.031 165 T CB 0.977 69.889 68.868 0.073 0.000 1.001 165 T HN 0.564 nan 8.240 nan 0.000 0.531 166 E N 0.873 121.134 120.200 0.101 0.000 2.373 166 E HA 0.079 4.431 4.350 0.003 0.000 0.263 166 E C 0.232 176.808 176.600 -0.040 0.000 1.073 166 E CA -0.222 56.233 56.400 0.092 0.000 0.894 166 E CB 0.693 30.416 29.700 0.039 0.000 1.008 166 E HN 0.701 nan 8.360 nan 0.000 0.420 167 Q N 1.552 121.257 119.800 -0.158 0.000 2.269 167 Q HA -0.125 4.217 4.340 0.003 0.000 0.300 167 Q C -0.614 175.207 176.000 -0.299 0.000 1.070 167 Q CA 0.368 55.861 55.803 -0.517 0.000 0.957 167 Q CB 0.324 28.803 28.738 -0.432 0.000 1.131 167 Q HN 0.325 nan 8.270 nan 0.000 0.377 168 D N 1.125 121.334 120.400 -0.318 0.000 2.450 168 D HA -0.057 4.584 4.640 0.003 0.000 0.247 168 D C 0.980 177.179 176.300 -0.169 0.000 1.162 168 D CA 0.611 54.494 54.000 -0.194 0.000 0.879 168 D CB 0.834 41.532 40.800 -0.170 0.000 1.163 168 D HN 0.574 nan 8.370 nan 0.000 0.472 169 S N 3.338 118.967 115.700 -0.118 0.000 2.442 169 S HA -0.184 4.287 4.470 0.003 0.000 0.236 169 S C 1.200 175.739 174.600 -0.102 0.000 1.007 169 S CA 0.855 58.994 58.200 -0.101 0.000 0.965 169 S CB -0.074 63.087 63.200 -0.065 0.000 0.773 169 S HN 0.566 nan 8.310 nan 0.000 0.504 170 K N -0.065 120.276 120.400 -0.098 0.000 2.350 170 K HA 0.239 4.560 4.320 0.003 0.000 0.196 170 K C 1.154 177.692 176.600 -0.104 0.000 1.084 170 K CA 0.617 56.852 56.287 -0.088 0.000 0.967 170 K CB -0.019 32.443 32.500 -0.063 0.000 0.950 170 K HN 0.178 nan 8.250 nan 0.000 0.512 171 D N 0.481 120.810 120.400 -0.118 0.000 2.323 171 D HA 0.063 4.705 4.640 0.003 0.000 0.218 171 D C 0.103 176.299 176.300 -0.173 0.000 0.973 171 D CA 0.506 54.432 54.000 -0.123 0.000 0.890 171 D CB 0.472 41.207 40.800 -0.109 0.000 1.011 171 D HN -0.078 nan 8.370 nan 0.000 0.499 172 S N -1.010 114.558 115.700 -0.221 0.000 3.361 172 S HA -0.159 4.313 4.470 0.003 0.000 0.288 172 S C 0.518 174.929 174.600 -0.314 0.000 1.269 172 S CA 0.929 58.951 58.200 -0.296 0.000 0.976 172 S CB -2.149 60.856 63.200 -0.325 0.000 1.162 172 S HN 0.568 nan 8.310 nan 0.000 0.643 173 T N -1.022 113.372 114.554 -0.267 0.000 2.912 173 T HA 0.747 5.099 4.350 0.003 0.000 0.280 173 T C -0.281 174.141 174.700 -0.463 0.000 0.989 173 T CA -0.548 61.420 62.100 -0.220 0.000 0.995 173 T CB 0.987 69.791 68.868 -0.107 0.000 1.077 173 T HN 0.167 nan 8.240 nan 0.000 0.531 174 Y N -0.694 119.377 120.300 -0.382 0.000 2.549 174 Y HA 0.649 5.201 4.550 0.003 0.000 0.339 174 Y C 0.505 175.953 175.900 -0.752 0.000 1.053 174 Y CA -0.828 56.941 58.100 -0.553 0.000 1.105 174 Y CB 2.543 40.590 38.460 -0.689 0.000 1.258 174 Y HN 0.741 nan 8.280 nan 0.000 0.478 175 S N 1.915 117.525 115.700 -0.150 0.000 2.548 175 S HA 0.703 5.174 4.470 0.003 0.000 0.286 175 S C -1.724 173.026 174.600 0.250 0.000 1.098 175 S CA -0.764 57.486 58.200 0.083 0.000 0.930 175 S CB 1.738 65.002 63.200 0.106 0.000 1.070 175 S HN 0.568 nan 8.310 nan 0.000 0.480 176 L N 1.681 123.158 121.223 0.424 0.000 2.431 176 L HA 0.783 5.124 4.340 0.003 0.000 0.266 176 L C -0.880 176.134 176.870 0.240 0.000 0.978 176 L CA -0.144 54.892 54.840 0.327 0.000 0.822 176 L CB 2.077 44.373 42.059 0.395 0.000 1.310 176 L HN 0.655 nan 8.230 nan 0.000 0.409 177 S N 2.336 118.151 115.700 0.192 0.000 2.502 177 S HA 0.668 5.140 4.470 0.003 0.000 0.304 177 S C -1.087 173.629 174.600 0.194 0.000 1.097 177 S CA -0.370 57.942 58.200 0.186 0.000 1.045 177 S CB 1.571 64.858 63.200 0.144 0.000 1.019 177 S HN 0.661 nan 8.310 nan 0.000 0.481 178 S N 2.992 118.845 115.700 0.254 0.000 2.532 178 S HA 0.727 5.199 4.470 0.003 0.000 0.299 178 S C -1.092 173.770 174.600 0.436 0.000 1.105 178 S CA -0.394 58.005 58.200 0.332 0.000 1.018 178 S CB 1.336 64.747 63.200 0.352 0.000 1.021 178 S HN 0.712 nan 8.310 nan 0.000 0.483 179 T N 4.758 119.490 114.554 0.297 0.000 2.809 179 T HA 0.467 4.819 4.350 0.003 0.000 0.284 179 T C -0.940 173.717 174.700 -0.073 0.000 0.992 179 T CA -0.403 61.783 62.100 0.143 0.000 0.957 179 T CB 1.074 69.978 68.868 0.061 0.000 0.942 179 T HN 0.563 nan 8.240 nan 0.000 0.439 180 L N 4.471 125.425 121.223 -0.447 0.000 2.282 180 L HA 0.723 5.064 4.340 0.003 0.000 0.288 180 L C 0.092 176.733 176.870 -0.380 0.000 1.033 180 L CA 0.004 54.434 54.840 -0.684 0.000 0.807 180 L CB 1.135 42.254 42.059 -1.567 0.000 1.209 180 L HN 0.763 nan 8.230 nan 0.000 0.423 181 T N 3.024 117.441 114.554 -0.228 0.000 2.856 181 T HA 0.786 5.137 4.350 0.003 0.000 0.283 181 T C -0.719 173.927 174.700 -0.091 0.000 1.008 181 T CA -0.715 61.301 62.100 -0.141 0.000 0.997 181 T CB 1.700 70.513 68.868 -0.092 0.000 0.992 181 T HN 0.498 nan 8.240 nan 0.000 0.454 182 L N 1.998 123.189 121.223 -0.053 0.000 2.415 182 L HA 0.672 5.013 4.340 0.003 0.000 0.256 182 L C 0.239 177.129 176.870 0.032 0.000 1.010 182 L CA -0.440 54.410 54.840 0.018 0.000 0.826 182 L CB 2.565 44.683 42.059 0.098 0.000 1.405 182 L HN 1.056 nan 8.230 nan 0.000 0.410 183 S N 1.022 116.758 115.700 0.061 0.000 2.579 183 S HA 0.149 4.621 4.470 0.003 0.000 0.275 183 S C 1.032 175.697 174.600 0.108 0.000 1.345 183 S CA 0.043 58.280 58.200 0.061 0.000 1.031 183 S CB 0.702 63.939 63.200 0.061 0.000 0.892 183 S HN 0.741 nan 8.310 nan 0.000 0.529 184 K N 1.528 121.979 120.400 0.085 0.000 2.063 184 K HA -0.180 4.142 4.320 0.003 0.000 0.208 184 K C 2.188 178.888 176.600 0.166 0.000 1.048 184 K CA 1.486 57.849 56.287 0.127 0.000 0.928 184 K CB -0.922 31.624 32.500 0.076 0.000 0.713 184 K HN 0.803 nan 8.250 nan 0.000 0.442 185 A N 1.714 124.599 122.820 0.110 0.000 1.883 185 A HA -0.205 4.117 4.320 0.003 0.000 0.217 185 A C 1.779 179.430 177.584 0.112 0.000 1.186 185 A CA 2.066 54.157 52.037 0.089 0.000 0.624 185 A CB -0.664 18.372 19.000 0.059 0.000 0.822 185 A HN 0.418 nan 8.150 nan 0.000 0.444 186 D N -1.883 118.605 120.400 0.147 0.000 2.144 186 D HA -0.148 4.494 4.640 0.003 0.000 0.199 186 D C 1.660 178.141 176.300 0.301 0.000 0.984 186 D CA 1.451 55.577 54.000 0.209 0.000 0.834 186 D CB -0.383 40.539 40.800 0.204 0.000 0.955 186 D HN 0.604 nan 8.370 nan 0.000 0.465 187 Y N 1.695 122.105 120.300 0.184 0.000 2.181 187 Y HA -0.132 4.420 4.550 0.003 0.000 0.288 187 Y C 1.982 178.015 175.900 0.221 0.000 1.146 187 Y CA 1.551 59.783 58.100 0.220 0.000 1.164 187 Y CB 0.008 38.506 38.460 0.063 0.000 0.982 187 Y HN -0.045 nan 8.280 nan 0.000 0.515 188 E N -0.118 120.116 120.200 0.058 0.000 2.358 188 E HA -0.146 4.205 4.350 0.003 0.000 0.195 188 E C 1.836 178.399 176.600 -0.061 0.000 1.010 188 E CA 0.955 57.339 56.400 -0.027 0.000 0.856 188 E CB -0.012 29.729 29.700 0.068 0.000 0.795 188 E HN 0.584 nan 8.360 nan 0.000 0.504 189 K N -0.160 120.208 120.400 -0.052 0.000 2.366 189 K HA -0.007 4.315 4.320 0.003 0.000 0.198 189 K C 0.305 176.695 176.600 -0.350 0.000 1.044 189 K CA 0.686 56.862 56.287 -0.186 0.000 0.973 189 K CB 0.079 32.457 32.500 -0.203 0.000 0.767 189 K HN 0.061 nan 8.250 nan 0.000 0.475 190 H N -0.724 118.314 119.070 -0.054 0.000 2.615 190 H HA 0.293 4.850 4.556 0.003 0.000 0.346 190 H C 0.424 175.684 175.328 -0.112 0.000 1.200 190 H CA -0.750 55.231 56.048 -0.111 0.000 1.264 190 H CB 2.025 31.673 29.762 -0.191 0.000 1.699 190 H HN 0.010 nan 8.280 nan 0.000 0.567 191 K N 0.232 120.612 120.400 -0.034 0.000 2.309 191 K HA 0.184 4.506 4.320 0.003 0.000 0.210 191 K C -0.403 176.129 176.600 -0.114 0.000 1.114 191 K CA 0.257 56.522 56.287 -0.036 0.000 0.912 191 K CB 0.634 33.119 32.500 -0.026 0.000 1.198 191 K HN 0.257 nan 8.250 nan 0.000 0.471 192 V N 2.428 122.164 119.914 -0.295 0.000 2.370 192 V HA 0.457 4.579 4.120 0.003 0.000 0.279 192 V C -1.743 173.979 176.094 -0.620 0.000 1.029 192 V CA -0.662 61.444 62.300 -0.322 0.000 0.870 192 V CB 0.591 32.320 31.823 -0.156 0.000 0.984 192 V HN 0.260 nan 8.190 nan 0.000 0.451 193 Y N 5.152 125.200 120.300 -0.421 0.000 2.328 193 Y HA 0.811 5.362 4.550 0.003 0.000 0.337 193 Y C 0.453 176.188 175.900 -0.275 0.000 0.966 193 Y CA 0.001 57.839 58.100 -0.437 0.000 1.136 193 Y CB 1.997 39.901 38.460 -0.926 0.000 1.170 193 Y HN 0.965 nan 8.280 nan 0.000 0.470 194 A N 2.063 124.923 122.820 0.066 0.000 2.449 194 A HA 0.656 4.978 4.320 0.003 0.000 0.302 194 A C -1.582 175.993 177.584 -0.015 0.000 1.048 194 A CA -0.718 51.336 52.037 0.028 0.000 0.708 194 A CB 1.121 20.094 19.000 -0.044 0.000 1.274 194 A HN 0.825 nan 8.150 nan 0.000 0.410 195 c N 2.082 120.558 118.600 -0.207 0.000 2.301 195 c HA 0.711 5.282 4.570 0.003 0.000 0.323 195 c C -0.316 173.580 174.090 -0.324 0.000 1.265 195 c CA -0.295 55.718 56.329 -0.526 0.000 1.503 195 c CB -0.189 41.939 42.510 -0.636 0.000 2.195 195 c HN 0.882 nan 8.230 nan 0.000 0.477 196 E N 4.662 124.681 120.200 -0.302 0.000 2.145 196 E HA 0.602 4.954 4.350 0.003 0.000 0.270 196 E C -1.408 175.070 176.600 -0.204 0.000 0.906 196 E CA -0.321 55.958 56.400 -0.201 0.000 0.761 196 E CB 1.676 31.293 29.700 -0.138 0.000 1.116 196 E HN 0.615 nan 8.360 nan 0.000 0.408 197 V N 3.770 123.576 119.914 -0.179 0.000 2.459 197 V HA 0.366 4.488 4.120 0.003 0.000 0.295 197 V C -0.118 175.902 176.094 -0.123 0.000 1.029 197 V CA -0.541 61.654 62.300 -0.174 0.000 0.874 197 V CB 1.959 33.655 31.823 -0.211 0.000 0.985 197 V HN 0.711 nan 8.190 nan 0.000 0.438 198 T N 4.676 119.169 114.554 -0.102 0.000 2.807 198 T HA 0.612 4.964 4.350 0.003 0.000 0.279 198 T C -0.950 173.745 174.700 -0.009 0.000 0.993 198 T CA -0.317 61.748 62.100 -0.058 0.000 0.970 198 T CB 0.655 69.485 68.868 -0.062 0.000 0.950 198 T HN 0.797 nan 8.240 nan 0.000 0.441 199 H N 1.445 120.444 119.070 -0.118 0.000 3.060 199 H HA 0.156 4.713 4.556 0.003 0.000 0.330 199 H C 0.403 175.696 175.328 -0.059 0.000 1.305 199 H CA -0.410 55.572 56.048 -0.110 0.000 1.209 199 H CB 1.879 31.544 29.762 -0.162 0.000 1.913 199 H HN 0.673 nan 8.280 nan 0.000 0.534 200 Q N 2.092 121.632 119.800 -0.434 0.000 2.181 200 Q HA -0.071 4.271 4.340 0.003 0.000 0.205 200 Q C 1.352 177.369 176.000 0.029 0.000 0.980 200 Q CA 2.017 57.702 55.803 -0.197 0.000 0.862 200 Q CB -0.199 28.369 28.738 -0.283 0.000 0.905 200 Q HN 0.751 nan 8.270 nan 0.000 0.429 201 G N -0.200 108.770 108.800 0.283 0.000 2.920 201 G HA2 0.176 4.138 3.960 0.003 0.000 0.208 201 G HA3 0.176 4.138 3.960 0.003 0.000 0.208 201 G C 0.046 175.028 174.900 0.138 0.000 1.159 201 G CA -0.188 45.059 45.100 0.244 0.000 0.784 201 G HN 0.151 nan 8.290 nan 0.000 0.535 202 L N 0.592 121.882 121.223 0.111 0.000 2.346 202 L HA 0.276 4.618 4.340 0.003 0.000 0.276 202 L C 1.410 178.291 176.870 0.020 0.000 1.006 202 L CA -0.737 54.128 54.840 0.041 0.000 0.817 202 L CB 2.197 44.266 42.059 0.016 0.000 1.272 202 L HN 0.092 nan 8.230 nan 0.000 0.421 203 S N 0.163 115.866 115.700 0.006 0.000 2.383 203 S HA -0.022 4.450 4.470 0.003 0.000 0.227 203 S C 0.664 175.258 174.600 -0.011 0.000 1.026 203 S CA 0.539 58.738 58.200 -0.002 0.000 0.981 203 S CB -0.205 62.992 63.200 -0.003 0.000 0.818 203 S HN 0.725 nan 8.310 nan 0.000 0.472 204 S N 0.217 115.906 115.700 -0.018 0.000 2.579 204 S HA 0.632 5.103 4.470 0.003 0.000 0.272 204 S C -3.495 171.083 174.600 -0.037 0.000 1.141 204 S CA -1.811 56.373 58.200 -0.026 0.000 0.843 204 S CB 0.856 64.039 63.200 -0.027 0.000 1.122 204 S HN -0.082 nan 8.310 nan 0.000 0.468 205 P HA 0.140 nan 4.420 nan 0.000 0.261 205 P C -0.888 176.368 177.300 -0.073 0.000 1.173 205 P CA -0.038 63.025 63.100 -0.062 0.000 0.760 205 P CB 0.186 31.848 31.700 -0.062 0.000 0.783 206 V N 4.441 124.299 119.914 -0.094 0.000 2.439 206 V HA 0.312 4.433 4.120 0.003 0.000 0.282 206 V C 0.473 176.495 176.094 -0.121 0.000 1.039 206 V CA 0.021 62.257 62.300 -0.107 0.000 0.913 206 V CB 1.578 33.325 31.823 -0.128 0.000 0.983 206 V HN 0.491 nan 8.190 nan 0.000 0.460 207 T N 5.608 120.098 114.554 -0.106 0.000 2.786 207 T HA 0.468 4.819 4.350 0.003 0.000 0.283 207 T C -0.462 174.180 174.700 -0.097 0.000 0.992 207 T CA -0.804 61.232 62.100 -0.107 0.000 0.954 207 T CB 1.023 69.840 68.868 -0.085 0.000 0.934 207 T HN 0.428 nan 8.240 nan 0.000 0.440 208 K N 2.611 122.948 120.400 -0.105 0.000 2.244 208 K HA 0.736 5.057 4.320 0.003 0.000 0.260 208 K C -0.345 176.249 176.600 -0.011 0.000 0.951 208 K CA -0.683 55.565 56.287 -0.065 0.000 0.826 208 K CB 2.015 34.462 32.500 -0.090 0.000 1.108 208 K HN 0.794 nan 8.250 nan 0.000 0.433 209 S N 1.384 117.108 115.700 0.040 0.000 2.579 209 S HA 0.813 5.285 4.470 0.003 0.000 0.272 209 S C -0.785 173.927 174.600 0.187 0.000 1.141 209 S CA -0.954 57.287 58.200 0.068 0.000 0.843 209 S CB 1.142 64.337 63.200 -0.008 0.000 1.122 209 S HN 0.481 nan 8.310 nan 0.000 0.468 210 F N -0.557 119.481 119.950 0.147 0.000 2.613 210 F HA 0.851 5.380 4.527 0.003 0.000 0.314 210 F C -1.247 174.666 175.800 0.188 0.000 1.075 210 F CA -1.096 56.991 58.000 0.144 0.000 0.945 210 F CB 1.042 40.131 39.000 0.147 0.000 1.310 210 F HN 0.484 nan 8.300 nan 0.000 0.467 211 N N 1.447 120.373 118.700 0.377 0.000 2.417 211 N HA 0.309 5.051 4.740 0.003 0.000 0.274 211 N C -1.031 174.734 175.510 0.424 0.000 0.987 211 N CA -0.802 52.405 53.050 0.261 0.000 0.912 211 N CB 1.638 40.212 38.487 0.145 0.000 1.177 211 N HN 0.680 nan 8.380 nan 0.000 0.490 212 R N 1.589 122.346 120.500 0.429 0.000 2.585 212 R HA 0.264 4.605 4.340 0.003 0.000 0.275 212 R C 0.878 177.302 176.300 0.208 0.000 1.018 212 R CA 1.398 57.726 56.100 0.380 0.000 1.072 212 R CB -0.115 30.299 30.300 0.189 0.000 0.953 212 R HN 0.800 nan 8.270 nan 0.000 0.419 213 G N 2.113 111.020 108.800 0.178 0.000 5.005 213 G HA2 -0.302 3.660 3.960 0.003 0.000 0.251 213 G HA3 -0.302 3.660 3.960 0.003 0.000 0.251 213 G C -0.206 174.758 174.900 0.108 0.000 1.536 213 G CA 0.546 45.714 45.100 0.112 0.000 1.060 213 G HN 0.992 nan 8.290 nan 0.000 0.683 214 E N 0.000 120.270 120.200 0.117 0.000 2.725 214 E HA 0.000 4.352 4.350 0.003 0.000 0.291 214 E CA 0.000 56.466 56.400 0.111 0.000 0.976 214 E CB 0.000 29.770 29.700 0.117 0.000 0.812 214 E HN 0.000 nan 8.360 nan 0.000 0.440