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 3eff_1_A DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQSPSS LSASVGDRVT ITcRASQSVS SAVAWYQQKP GKAPKLLIYS DATA SEQUENCE ASFLESGVPS RFSGSRSGTD FTLTISSLQP EDFATYYcQQ YYSYSAPVTF DATA SEQUENCE GQGTKVEIKR 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 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.309 176.300 0.016 0.000 2.045 1 D CA 0.000 53.997 54.000 -0.005 0.000 0.868 1 D CB 0.000 40.793 40.800 -0.011 0.000 0.688 2 I N 2.480 123.060 120.570 0.016 0.000 2.465 2 I HA 0.225 4.395 4.170 -0.000 0.000 0.291 2 I C 0.243 176.368 176.117 0.014 0.000 1.014 2 I CA -0.668 60.649 61.300 0.028 0.000 1.093 2 I CB 1.956 39.983 38.000 0.046 0.000 1.267 2 I HN 0.253 nan 8.210 nan 0.000 0.431 3 Q N 4.970 124.785 119.800 0.024 0.000 2.207 3 Q HA 0.641 4.981 4.340 -0.000 0.000 0.237 3 Q C -0.895 175.125 176.000 0.033 0.000 0.998 3 Q CA -0.673 55.147 55.803 0.027 0.000 0.951 3 Q CB 2.233 30.992 28.738 0.035 0.000 1.213 3 Q HN 0.406 nan 8.270 nan 0.000 0.499 4 M N 0.838 120.467 119.600 0.049 0.000 2.378 4 M HA 0.358 4.838 4.480 -0.000 0.000 0.289 4 M C -1.120 175.233 176.300 0.088 0.000 1.136 4 M CA -0.471 54.867 55.300 0.063 0.000 0.917 4 M CB 1.862 34.496 32.600 0.057 0.000 1.669 4 M HN 0.401 nan 8.290 nan 0.000 0.461 5 T N 1.810 116.423 114.554 0.098 0.000 2.792 5 T HA 0.615 4.964 4.350 -0.000 0.000 0.280 5 T C -0.546 174.233 174.700 0.131 0.000 0.990 5 T CA -0.682 61.481 62.100 0.104 0.000 0.960 5 T CB 2.149 71.069 68.868 0.088 0.000 0.939 5 T HN 0.609 nan 8.240 nan 0.000 0.439 6 Q N 1.895 121.779 119.800 0.140 0.000 2.321 6 Q HA 0.615 4.955 4.340 -0.000 0.000 0.270 6 Q C -1.302 174.778 176.000 0.134 0.000 1.032 6 Q CA -0.529 55.375 55.803 0.168 0.000 0.784 6 Q CB 1.730 30.595 28.738 0.211 0.000 1.264 6 Q HN 0.677 nan 8.270 nan 0.000 0.448 7 S N 4.014 119.788 115.700 0.125 0.000 2.536 7 S HA 0.739 5.209 4.470 -0.000 0.000 0.298 7 S C -2.695 171.949 174.600 0.072 0.000 1.083 7 S CA -1.616 56.636 58.200 0.086 0.000 0.995 7 S CB 1.621 64.863 63.200 0.070 0.000 1.058 7 S HN 0.535 nan 8.310 nan 0.000 0.488 8 P HA 0.305 nan 4.420 nan 0.000 0.286 8 P C 0.260 177.590 177.300 0.050 0.000 1.261 8 P CA -0.403 62.721 63.100 0.041 0.000 0.821 8 P CB 1.281 32.993 31.700 0.021 0.000 1.013 9 S N 1.422 117.153 115.700 0.053 0.000 2.372 9 S HA -0.104 4.366 4.470 -0.000 0.000 0.227 9 S C 0.984 175.616 174.600 0.053 0.000 1.044 9 S CA 1.629 59.864 58.200 0.058 0.000 1.050 9 S CB -0.539 62.693 63.200 0.053 0.000 0.901 9 S HN 0.809 nan 8.310 nan 0.000 0.447 10 S N -0.123 115.604 115.700 0.045 0.000 2.649 10 S HA 0.626 5.096 4.470 -0.000 0.000 0.274 10 S C -1.045 173.576 174.600 0.035 0.000 1.176 10 S CA -0.970 57.258 58.200 0.047 0.000 0.988 10 S CB 1.445 64.676 63.200 0.051 0.000 1.071 10 S HN 0.371 nan 8.310 nan 0.000 0.478 11 L N 2.279 123.521 121.223 0.033 0.000 2.329 11 L HA 0.876 5.216 4.340 -0.000 0.000 0.279 11 L C -0.591 176.297 176.870 0.030 0.000 1.014 11 L CA -0.151 54.699 54.840 0.017 0.000 0.814 11 L CB 1.897 43.949 42.059 -0.013 0.000 1.257 11 L HN 0.830 nan 8.230 nan 0.000 0.424 12 S N 3.756 119.469 115.700 0.021 0.000 2.532 12 S HA 0.958 5.428 4.470 -0.000 0.000 0.299 12 S C -0.899 173.714 174.600 0.021 0.000 1.105 12 S CA 0.167 58.384 58.200 0.027 0.000 1.018 12 S CB 1.531 64.748 63.200 0.028 0.000 1.021 12 S HN 1.131 nan 8.310 nan 0.000 0.483 13 A N 3.043 125.879 122.820 0.026 0.000 2.583 13 A HA 0.699 5.019 4.320 -0.000 0.000 0.292 13 A C -0.501 177.097 177.584 0.022 0.000 1.045 13 A CA -0.740 51.308 52.037 0.017 0.000 0.672 13 A CB 0.825 19.823 19.000 -0.003 0.000 1.283 13 A HN 0.731 nan 8.150 nan 0.000 0.419 14 S N -0.821 114.887 115.700 0.013 0.000 2.713 14 S HA 0.596 5.066 4.470 -0.000 0.000 0.277 14 S C 0.609 175.209 174.600 0.000 0.000 1.168 14 S CA 0.042 58.248 58.200 0.011 0.000 0.994 14 S CB 1.414 64.613 63.200 -0.002 0.000 1.054 14 S HN 1.774 nan 8.310 nan 0.000 0.555 15 V N 0.906 120.819 119.914 -0.001 0.000 3.096 15 V HA 0.474 4.593 4.120 -0.000 0.000 0.306 15 V C 1.383 177.466 176.094 -0.020 0.000 1.088 15 V CA 1.463 63.758 62.300 -0.007 0.000 1.129 15 V CB 0.225 32.045 31.823 -0.004 0.000 1.014 15 V HN 1.253 nan 8.190 nan 0.000 0.486 16 G N 3.935 112.718 108.800 -0.029 0.000 2.396 16 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.242 16 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.242 16 G C 0.043 174.918 174.900 -0.041 0.000 1.069 16 G CA 0.500 45.579 45.100 -0.036 0.000 0.633 16 G HN 0.942 nan 8.290 nan 0.000 0.517 17 D N 0.131 120.509 120.400 -0.037 0.000 2.341 17 D HA 0.420 5.060 4.640 -0.000 0.000 0.235 17 D C 0.915 177.182 176.300 -0.055 0.000 1.265 17 D CA 0.384 54.360 54.000 -0.039 0.000 0.888 17 D CB 0.290 41.071 40.800 -0.031 0.000 1.192 17 D HN 0.452 nan 8.370 nan 0.000 0.462 18 R N 0.556 121.022 120.500 -0.056 0.000 2.337 18 R HA 0.424 4.764 4.340 -0.000 0.000 0.319 18 R C -1.601 174.655 176.300 -0.074 0.000 0.954 18 R CA -0.630 55.428 56.100 -0.070 0.000 0.840 18 R CB 0.712 30.975 30.300 -0.061 0.000 1.164 18 R HN 0.184 nan 8.270 nan 0.000 0.472 19 V N 3.642 123.499 119.914 -0.095 0.000 2.439 19 V HA 0.363 4.483 4.120 -0.000 0.000 0.282 19 V C 0.135 176.152 176.094 -0.129 0.000 1.039 19 V CA -0.405 61.828 62.300 -0.111 0.000 0.913 19 V CB 1.668 33.406 31.823 -0.141 0.000 0.983 19 V HN 0.881 nan 8.190 nan 0.000 0.460 20 T N 3.405 117.889 114.554 -0.117 0.000 2.890 20 T HA 0.722 5.072 4.350 -0.000 0.000 0.295 20 T C -0.864 173.765 174.700 -0.118 0.000 0.993 20 T CA -0.451 61.576 62.100 -0.122 0.000 0.979 20 T CB 0.724 69.544 68.868 -0.081 0.000 0.967 20 T HN 0.316 nan 8.240 nan 0.000 0.441 21 I N 3.564 124.032 120.570 -0.171 0.000 2.460 21 I HA 0.588 4.758 4.170 -0.000 0.000 0.298 21 I C 0.715 176.807 176.117 -0.042 0.000 0.989 21 I CA -0.913 60.317 61.300 -0.116 0.000 1.173 21 I CB 2.308 40.209 38.000 -0.166 0.000 1.338 21 I HN 0.864 nan 8.210 nan 0.000 0.456 22 T N 1.444 116.040 114.554 0.071 0.000 2.912 22 T HA 0.634 4.984 4.350 -0.000 0.000 0.288 22 T C -0.912 173.950 174.700 0.269 0.000 1.030 22 T CA -0.741 61.457 62.100 0.163 0.000 1.020 22 T CB 1.819 70.751 68.868 0.105 0.000 1.056 22 T HN 0.714 nan 8.240 nan 0.000 0.480 23 c N 2.433 121.242 118.600 0.348 0.000 2.607 23 c HA 0.723 5.293 4.570 -0.000 0.000 0.350 23 c C -0.606 173.666 174.090 0.303 0.000 1.101 23 c CA -0.661 55.864 56.329 0.327 0.000 1.282 23 c CB 0.680 43.421 42.510 0.384 0.000 1.825 23 c HN 1.168 nan 8.230 nan 0.000 0.460 24 R N 4.303 124.928 120.500 0.208 0.000 2.310 24 R HA 0.669 5.009 4.340 -0.000 0.000 0.324 24 R C -0.022 176.369 176.300 0.152 0.000 0.955 24 R CA -0.170 56.039 56.100 0.182 0.000 0.830 24 R CB 1.262 31.631 30.300 0.115 0.000 1.154 24 R HN 0.918 nan 8.270 nan 0.000 0.458 25 A N 2.970 125.901 122.820 0.186 0.000 2.484 25 A HA 0.062 4.381 4.320 -0.000 0.000 0.268 25 A C 1.136 178.774 177.584 0.091 0.000 1.114 25 A CA 0.206 52.316 52.037 0.122 0.000 0.780 25 A CB 0.241 19.329 19.000 0.147 0.000 1.061 25 A HN 0.971 nan 8.150 nan 0.000 0.505 26 S N 1.539 117.280 115.700 0.069 0.000 2.626 26 S HA 0.005 4.475 4.470 -0.000 0.000 0.245 26 S C 0.451 175.086 174.600 0.059 0.000 0.973 26 S CA 1.176 59.411 58.200 0.058 0.000 0.959 26 S CB -0.431 62.798 63.200 0.049 0.000 0.762 26 S HN 0.906 nan 8.310 nan 0.000 0.539 27 Q N 0.117 119.958 119.800 0.069 0.000 2.829 27 Q HA 0.298 4.638 4.340 -0.000 0.000 0.296 27 Q C -1.366 174.679 176.000 0.076 0.000 0.893 27 Q CA -0.468 55.379 55.803 0.072 0.000 0.772 27 Q CB 0.939 29.726 28.738 0.082 0.000 1.489 27 Q HN 0.376 nan 8.270 nan 0.000 0.420 28 S N 0.080 115.820 115.700 0.067 0.000 2.544 28 S HA 0.293 4.763 4.470 -0.000 0.000 0.290 28 S C -0.246 174.321 174.600 -0.055 0.000 1.276 28 S CA -0.286 57.923 58.200 0.016 0.000 1.075 28 S CB 0.408 63.616 63.200 0.013 0.000 0.849 28 S HN 0.385 nan 8.310 nan 0.000 0.494 29 V N 3.997 123.826 119.914 -0.142 0.000 2.465 29 V HA 0.233 4.353 4.120 -0.000 0.000 0.263 29 V C 0.423 176.308 176.094 -0.349 0.000 0.981 29 V CA -0.514 61.605 62.300 -0.302 0.000 0.838 29 V CB 0.752 32.510 31.823 -0.108 0.000 1.068 29 V HN 1.108 nan 8.190 nan 0.000 0.458 30 S N 3.018 118.295 115.700 -0.705 0.000 2.964 30 S HA -0.013 4.457 4.470 -0.000 0.000 0.356 30 S C 1.111 175.627 174.600 -0.141 0.000 1.118 30 S CA 0.286 58.275 58.200 -0.351 0.000 1.581 30 S CB -0.599 62.380 63.200 -0.369 0.000 1.227 30 S HN 2.022 nan 8.310 nan 0.000 0.594 31 S N 0.503 116.223 115.700 0.034 0.000 3.368 31 S HA -0.265 4.205 4.470 -0.000 0.000 0.381 31 S C 0.565 175.118 174.600 -0.079 0.000 0.975 31 S CA 0.307 58.574 58.200 0.112 0.000 1.199 31 S CB -2.100 61.178 63.200 0.129 0.000 0.902 31 S HN 2.040 nan 8.310 nan 0.000 0.472 32 A N -0.174 122.475 122.820 -0.286 0.000 3.003 32 A HA 0.662 4.982 4.320 -0.000 0.000 0.301 32 A C 0.305 177.111 177.584 -1.297 0.000 1.280 32 A CA -0.147 51.539 52.037 -0.584 0.000 0.973 32 A CB 0.353 19.273 19.000 -0.134 0.000 1.110 32 A HN 0.719 nan 8.150 nan 0.000 0.590 33 V N -0.370 118.911 119.914 -1.055 0.000 2.881 33 V HA 0.868 4.988 4.120 -0.000 0.000 0.316 33 V C 0.313 175.909 176.094 -0.831 0.000 1.070 33 V CA -0.198 61.448 62.300 -1.089 0.000 0.976 33 V CB 1.750 32.771 31.823 -1.337 0.000 1.038 33 V HN 0.631 nan 8.190 nan 0.000 0.446 34 A N 1.511 123.854 122.820 -0.795 0.000 2.498 34 A HA 0.818 5.138 4.320 -0.000 0.000 0.298 34 A C -2.007 175.055 177.584 -0.870 0.000 1.075 34 A CA -0.589 51.088 52.037 -0.600 0.000 0.714 34 A CB 1.261 20.043 19.000 -0.364 0.000 1.299 34 A HN 0.803 nan 8.150 nan 0.000 0.407 35 W N 0.871 121.955 121.300 -0.360 0.000 2.417 35 W HA 0.610 5.270 4.660 -0.000 0.000 0.315 35 W C -0.987 175.314 176.519 -0.363 0.000 1.045 35 W CA -0.104 57.081 57.345 -0.267 0.000 1.221 35 W CB 1.310 30.708 29.460 -0.103 0.000 1.309 35 W HN 0.622 nan 8.180 nan 0.000 0.453 36 Y N 1.897 122.380 120.300 0.305 0.000 2.409 36 Y HA 0.334 4.884 4.550 -0.000 0.000 0.339 36 Y C 0.155 175.981 175.900 -0.122 0.000 1.033 36 Y CA -1.203 56.964 58.100 0.110 0.000 1.094 36 Y CB 1.992 40.556 38.460 0.172 0.000 1.210 36 Y HN 0.257 nan 8.280 nan 0.000 0.456 37 Q N 3.843 123.573 119.800 -0.117 0.000 2.339 37 Q HA 0.252 4.591 4.340 -0.000 0.000 0.268 37 Q C -1.433 174.407 176.000 -0.268 0.000 1.027 37 Q CA -0.801 54.678 55.803 -0.541 0.000 0.759 37 Q CB 1.488 29.863 28.738 -0.605 0.000 1.244 37 Q HN 0.760 nan 8.270 nan 0.000 0.464 38 Q N 4.611 124.260 119.800 -0.251 0.000 2.413 38 Q HA 0.296 4.636 4.340 -0.000 0.000 0.258 38 Q C -1.229 174.667 176.000 -0.172 0.000 1.037 38 Q CA -0.550 55.176 55.803 -0.127 0.000 0.764 38 Q CB 0.944 29.704 28.738 0.037 0.000 1.217 38 Q HN 0.455 nan 8.270 nan 0.000 0.490 39 K N 4.972 125.270 120.400 -0.170 0.000 2.349 39 K HA 0.219 4.539 4.320 -0.000 0.000 0.289 39 K C -2.364 174.155 176.600 -0.135 0.000 1.064 39 K CA -1.624 54.547 56.287 -0.193 0.000 0.947 39 K CB 0.411 32.823 32.500 -0.147 0.000 1.007 39 K HN 0.462 nan 8.250 nan 0.000 0.478 40 P HA -0.222 nan 4.420 nan 0.000 0.252 40 P C 0.660 177.926 177.300 -0.056 0.000 1.136 40 P CA 1.281 64.336 63.100 -0.076 0.000 0.778 40 P CB 0.260 31.924 31.700 -0.061 0.000 0.722 41 G N 2.481 111.253 108.800 -0.046 0.000 2.697 41 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.200 41 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.200 41 G C 0.079 174.952 174.900 -0.045 0.000 1.106 41 G CA -0.467 44.609 45.100 -0.040 0.000 0.748 41 G HN 0.451 nan 8.290 nan 0.000 0.503 42 K N 1.145 121.513 120.400 -0.054 0.000 2.399 42 K HA 0.861 5.180 4.320 -0.000 0.000 0.247 42 K C 0.497 177.055 176.600 -0.070 0.000 1.036 42 K CA 0.219 56.472 56.287 -0.056 0.000 0.977 42 K CB 0.947 33.414 32.500 -0.054 0.000 1.272 42 K HN 0.787 nan 8.250 nan 0.000 0.501 43 A N 1.023 123.796 122.820 -0.079 0.000 2.281 43 A HA 0.598 4.917 4.320 -0.000 0.000 0.329 43 A C -2.250 175.261 177.584 -0.120 0.000 1.122 43 A CA -1.510 50.462 52.037 -0.110 0.000 0.850 43 A CB -0.286 18.645 19.000 -0.115 0.000 1.207 43 A HN 0.395 nan 8.150 nan 0.000 0.495 44 P HA 0.019 nan 4.420 nan 0.000 0.272 44 P C -0.667 176.571 177.300 -0.104 0.000 1.210 44 P CA 0.457 63.448 63.100 -0.181 0.000 0.789 44 P CB 0.297 31.727 31.700 -0.451 0.000 0.849 45 K N 1.696 122.103 120.400 0.012 0.000 2.541 45 K HA 0.343 4.663 4.320 -0.000 0.000 0.250 45 K C -1.271 175.487 176.600 0.262 0.000 0.950 45 K CA -0.936 55.394 56.287 0.073 0.000 0.805 45 K CB 0.790 33.282 32.500 -0.013 0.000 1.166 45 K HN 0.212 nan 8.250 nan 0.000 0.430 46 L N 6.204 127.619 121.223 0.321 0.000 2.477 46 L HA 0.125 4.465 4.340 -0.000 0.000 0.272 46 L C -0.077 176.837 176.870 0.073 0.000 1.157 46 L CA 0.628 55.656 54.840 0.314 0.000 0.889 46 L CB 0.256 42.512 42.059 0.328 0.000 1.158 46 L HN 0.876 nan 8.230 nan 0.000 0.473 47 L N 5.220 126.427 121.223 -0.026 0.000 2.453 47 L HA 0.304 4.644 4.340 -0.000 0.000 0.190 47 L C -0.073 176.757 176.870 -0.066 0.000 1.093 47 L CA -0.035 54.731 54.840 -0.123 0.000 0.834 47 L CB 0.111 42.013 42.059 -0.261 0.000 1.090 47 L HN 0.414 nan 8.230 nan 0.000 0.489 48 I N 0.503 121.091 120.570 0.030 0.000 2.466 48 I HA 0.273 4.442 4.170 -0.000 0.000 0.289 48 I C -1.097 175.060 176.117 0.067 0.000 1.026 48 I CA -0.692 60.657 61.300 0.082 0.000 1.078 48 I CB 1.371 39.609 38.000 0.397 0.000 1.249 48 I HN 0.017 nan 8.210 nan 0.000 0.429 49 Y N 3.080 123.440 120.300 0.100 0.000 2.468 49 Y HA 0.662 5.212 4.550 -0.000 0.000 0.342 49 Y C 0.883 176.860 175.900 0.129 0.000 1.021 49 Y CA -2.209 55.947 58.100 0.093 0.000 1.079 49 Y CB 1.481 40.021 38.460 0.133 0.000 1.226 49 Y HN 0.723 nan 8.280 nan 0.000 0.460 50 S N 1.207 117.121 115.700 0.358 0.000 2.691 50 S HA -0.238 4.232 4.470 -0.000 0.000 0.262 50 S C 1.127 175.827 174.600 0.166 0.000 1.284 50 S CA 1.930 60.281 58.200 0.253 0.000 1.372 50 S CB -1.755 61.671 63.200 0.377 0.000 1.693 50 S HN 2.698 nan 8.310 nan 0.000 0.647 51 A N -1.527 121.375 122.820 0.137 0.000 4.018 51 A HA -0.243 4.077 4.320 -0.000 0.000 0.252 51 A C 1.902 179.676 177.584 0.317 0.000 0.872 51 A CA 2.458 54.620 52.037 0.209 0.000 1.417 51 A CB -2.805 16.377 19.000 0.305 0.000 1.002 51 A HN 1.792 nan 8.150 nan 0.000 0.777 52 S N -1.270 114.622 115.700 0.321 0.000 2.400 52 S HA 0.587 5.056 4.470 -0.000 0.000 0.170 52 S C 0.771 175.516 174.600 0.242 0.000 0.917 52 S CA 0.440 58.820 58.200 0.300 0.000 1.028 52 S CB -0.311 63.148 63.200 0.431 0.000 0.810 52 S HN 0.728 nan 8.310 nan 0.000 0.504 53 F N 2.177 122.177 119.950 0.083 0.000 2.640 53 F HA 0.299 4.826 4.527 -0.000 0.000 0.329 53 F C 0.213 175.810 175.800 -0.338 0.000 1.224 53 F CA -0.494 57.467 58.000 -0.066 0.000 1.373 53 F CB 0.025 39.046 39.000 0.036 0.000 1.129 53 F HN 0.284 nan 8.300 nan 0.000 0.610 54 L N -1.085 120.013 121.223 -0.209 0.000 2.365 54 L HA 0.621 4.961 4.340 -0.000 0.000 0.273 54 L C -0.540 176.118 176.870 -0.353 0.000 1.000 54 L CA -1.525 53.142 54.840 -0.288 0.000 0.819 54 L CB 1.124 43.136 42.059 -0.078 0.000 1.284 54 L HN 0.498 nan 8.230 nan 0.000 0.418 55 E N 1.595 121.606 120.200 -0.315 0.000 2.608 55 E HA 0.039 4.388 4.350 -0.000 0.000 0.259 55 E C 0.132 176.737 176.600 0.009 0.000 0.951 55 E CA 0.692 57.050 56.400 -0.071 0.000 0.945 55 E CB 0.444 30.171 29.700 0.046 0.000 0.916 55 E HN 0.808 nan 8.360 nan 0.000 0.477 56 S N 3.764 119.510 115.700 0.077 0.000 2.593 56 S HA 0.283 4.753 4.470 -0.000 0.000 0.300 56 S C 0.597 175.235 174.600 0.064 0.000 1.267 56 S CA 0.904 59.150 58.200 0.077 0.000 1.065 56 S CB -0.548 62.709 63.200 0.095 0.000 0.807 56 S HN 1.319 nan 8.310 nan 0.000 0.499 57 G N 2.988 111.824 108.800 0.060 0.000 2.452 57 G HA2 -0.123 3.836 3.960 -0.000 0.000 0.275 57 G HA3 -0.123 3.836 3.960 -0.000 0.000 0.275 57 G C -0.419 174.523 174.900 0.069 0.000 1.131 57 G CA -0.113 45.023 45.100 0.060 0.000 1.031 57 G HN 1.040 nan 8.290 nan 0.000 0.511 58 V N 0.302 120.267 119.914 0.085 0.000 2.876 58 V HA 0.626 4.746 4.120 -0.000 0.000 0.312 58 V C -1.839 174.380 176.094 0.208 0.000 1.085 58 V CA -1.731 60.650 62.300 0.134 0.000 0.945 58 V CB 2.300 34.174 31.823 0.085 0.000 1.017 58 V HN 0.256 nan 8.190 nan 0.000 0.428 59 P HA 0.119 nan 4.420 nan 0.000 0.264 59 P C 0.678 178.073 177.300 0.158 0.000 1.183 59 P CA 0.286 63.517 63.100 0.218 0.000 0.763 59 P CB 0.548 32.348 31.700 0.166 0.000 0.807 60 S N 2.396 118.112 115.700 0.027 0.000 2.442 60 S HA -0.157 4.313 4.470 -0.000 0.000 0.236 60 S C 1.420 175.983 174.600 -0.063 0.000 1.007 60 S CA 0.886 59.085 58.200 -0.000 0.000 0.965 60 S CB -0.432 62.757 63.200 -0.018 0.000 0.773 60 S HN 0.575 nan 8.310 nan 0.000 0.504 61 R N 0.450 120.830 120.500 -0.200 0.000 2.357 61 R HA 0.106 4.446 4.340 -0.000 0.000 0.202 61 R C -0.349 175.746 176.300 -0.343 0.000 1.047 61 R CA 0.403 56.320 56.100 -0.306 0.000 1.034 61 R CB -0.613 29.431 30.300 -0.427 0.000 0.875 61 R HN 0.299 nan 8.270 nan 0.000 0.473 62 F N 1.370 121.305 119.950 -0.025 0.000 2.422 62 F HA 0.389 4.916 4.527 -0.000 0.000 0.333 62 F C 0.500 176.270 175.800 -0.051 0.000 1.095 62 F CA -0.507 57.474 58.000 -0.032 0.000 1.038 62 F CB 1.887 40.889 39.000 0.003 0.000 1.156 62 F HN 0.116 nan 8.300 nan 0.000 0.483 63 S N 1.155 116.948 115.700 0.155 0.000 2.633 63 S HA 0.797 5.267 4.470 -0.000 0.000 0.271 63 S C -1.070 173.527 174.600 -0.005 0.000 1.112 63 S CA -0.810 57.421 58.200 0.052 0.000 0.828 63 S CB 1.340 64.546 63.200 0.010 0.000 1.086 63 S HN 1.052 nan 8.310 nan 0.000 0.461 64 G N 0.059 108.891 108.800 0.053 0.000 2.660 64 G HA2 0.780 4.740 3.960 -0.000 0.000 0.294 64 G HA3 0.780 4.740 3.960 -0.000 0.000 0.294 64 G C -1.018 173.963 174.900 0.135 0.000 1.369 64 G CA -0.289 44.879 45.100 0.115 0.000 0.912 64 G HN 1.789 nan 8.290 nan 0.000 0.479 65 S N -0.303 115.487 115.700 0.151 0.000 2.548 65 S HA 0.678 5.148 4.470 -0.000 0.000 0.276 65 S C -0.721 173.915 174.600 0.059 0.000 1.129 65 S CA -0.929 57.323 58.200 0.086 0.000 0.931 65 S CB 2.397 65.610 63.200 0.022 0.000 1.068 65 S HN 0.795 nan 8.310 nan 0.000 0.480 66 R N 0.991 121.482 120.500 -0.015 0.000 2.297 66 R HA 0.497 4.837 4.340 -0.000 0.000 0.308 66 R C -0.495 175.637 176.300 -0.280 0.000 1.029 66 R CA -0.186 55.758 56.100 -0.261 0.000 0.929 66 R CB 1.237 31.434 30.300 -0.172 0.000 1.046 66 R HN 0.721 nan 8.270 nan 0.000 0.461 67 S N 3.256 118.700 115.700 -0.427 0.000 2.257 67 S HA 0.273 4.743 4.470 -0.000 0.000 0.191 67 S C 0.893 175.321 174.600 -0.287 0.000 1.386 67 S CA 0.227 58.270 58.200 -0.262 0.000 1.233 67 S CB 0.162 63.254 63.200 -0.180 0.000 1.138 67 S HN 0.997 nan 8.310 nan 0.000 0.483 68 G N 2.719 111.360 108.800 -0.265 0.000 5.186 68 G HA2 -0.390 3.570 3.960 -0.000 0.000 0.291 68 G HA3 -0.390 3.570 3.960 -0.000 0.000 0.291 68 G C 0.988 175.756 174.900 -0.222 0.000 1.394 68 G CA 1.359 46.347 45.100 -0.187 0.000 1.121 68 G HN 0.690 nan 8.290 nan 0.000 0.802 69 T N 0.898 115.336 114.554 -0.192 0.000 2.959 69 T HA 0.270 4.620 4.350 -0.000 0.000 0.254 69 T C 0.115 174.769 174.700 -0.076 0.000 1.003 69 T CA 0.398 62.460 62.100 -0.063 0.000 0.950 69 T CB 0.437 69.314 68.868 0.015 0.000 1.090 69 T HN 0.481 nan 8.240 nan 0.000 0.503 70 D N 1.398 121.668 120.400 -0.217 0.000 2.249 70 D HA 0.381 5.021 4.640 -0.000 0.000 0.246 70 D C -1.159 174.964 176.300 -0.294 0.000 1.114 70 D CA -0.036 53.902 54.000 -0.103 0.000 0.854 70 D CB 1.044 41.813 40.800 -0.051 0.000 1.132 70 D HN 0.163 nan 8.370 nan 0.000 0.461 71 F N 0.634 120.662 119.950 0.130 0.000 2.482 71 F HA 0.301 4.828 4.527 -0.000 0.000 0.331 71 F C 0.742 176.745 175.800 0.338 0.000 1.115 71 F CA -0.483 57.655 58.000 0.229 0.000 0.955 71 F CB 2.148 41.284 39.000 0.227 0.000 1.136 71 F HN -0.077 nan 8.300 nan 0.000 0.452 72 T N 4.468 119.252 114.554 0.383 0.000 2.879 72 T HA 0.460 4.810 4.350 -0.000 0.000 0.290 72 T C -1.444 173.205 174.700 -0.085 0.000 0.993 72 T CA -0.472 61.715 62.100 0.146 0.000 0.975 72 T CB 1.372 70.265 68.868 0.042 0.000 0.981 72 T HN 0.385 nan 8.240 nan 0.000 0.439 73 L N 3.966 124.876 121.223 -0.523 0.000 2.272 73 L HA 0.684 5.024 4.340 -0.000 0.000 0.289 73 L C -0.350 176.294 176.870 -0.377 0.000 1.032 73 L CA 0.286 54.661 54.840 -0.775 0.000 0.810 73 L CB 1.052 42.151 42.059 -1.601 0.000 1.205 73 L HN 0.562 nan 8.230 nan 0.000 0.422 74 T N 6.702 121.130 114.554 -0.210 0.000 2.807 74 T HA 0.573 4.923 4.350 -0.000 0.000 0.279 74 T C -0.130 174.523 174.700 -0.079 0.000 0.993 74 T CA -0.157 61.866 62.100 -0.129 0.000 0.970 74 T CB 0.868 69.681 68.868 -0.092 0.000 0.950 74 T HN 0.449 nan 8.240 nan 0.000 0.441 75 I N 3.467 123.972 120.570 -0.108 0.000 2.330 75 I HA 0.239 4.408 4.170 -0.000 0.000 0.286 75 I C 0.469 176.492 176.117 -0.157 0.000 1.025 75 I CA -0.693 60.511 61.300 -0.158 0.000 1.197 75 I CB 0.948 38.843 38.000 -0.174 0.000 1.358 75 I HN 0.573 nan 8.210 nan 0.000 0.467 76 S N 3.962 119.567 115.700 -0.159 0.000 2.531 76 S HA 0.091 4.561 4.470 -0.000 0.000 0.279 76 S C 0.649 175.169 174.600 -0.133 0.000 1.305 76 S CA -0.559 57.567 58.200 -0.123 0.000 1.058 76 S CB 1.199 64.337 63.200 -0.103 0.000 0.899 76 S HN 0.771 nan 8.310 nan 0.000 0.493 77 S N 1.446 117.087 115.700 -0.099 0.000 3.310 77 S HA -0.190 4.280 4.470 -0.000 0.000 0.381 77 S C 0.040 174.577 174.600 -0.104 0.000 0.908 77 S CA -0.342 57.806 58.200 -0.087 0.000 1.333 77 S CB -1.423 61.732 63.200 -0.076 0.000 0.931 77 S HN 1.030 nan 8.310 nan 0.000 0.570 78 L N 4.536 125.702 121.223 -0.096 0.000 2.660 78 L HA 0.203 4.543 4.340 -0.000 0.000 0.272 78 L C 0.846 177.681 176.870 -0.058 0.000 1.194 78 L CA 1.032 55.819 54.840 -0.089 0.000 0.945 78 L CB 0.330 42.354 42.059 -0.057 0.000 1.212 78 L HN 0.621 nan 8.230 nan 0.000 0.490 79 Q N 7.459 127.221 119.800 -0.064 0.000 2.544 79 Q HA 0.250 4.590 4.340 -0.000 0.000 0.194 79 Q C -1.691 174.321 176.000 0.020 0.000 1.104 79 Q CA -0.931 54.856 55.803 -0.026 0.000 1.131 79 Q CB 0.014 28.732 28.738 -0.032 0.000 1.210 79 Q HN 0.532 nan 8.270 nan 0.000 0.639 80 P HA -0.097 nan 4.420 nan 0.000 0.216 80 P C 0.791 178.156 177.300 0.109 0.000 1.156 80 P CA 1.265 64.401 63.100 0.059 0.000 0.855 80 P CB 0.172 31.898 31.700 0.043 0.000 0.786 81 E N 0.489 120.753 120.200 0.108 0.000 2.358 81 E HA -0.133 4.216 4.350 -0.000 0.000 0.195 81 E C 0.778 177.490 176.600 0.186 0.000 1.010 81 E CA 0.795 57.281 56.400 0.144 0.000 0.856 81 E CB -1.319 28.441 29.700 0.101 0.000 0.795 81 E HN 0.164 nan 8.360 nan 0.000 0.504 82 D N 1.101 121.614 120.400 0.189 0.000 2.417 82 D HA -0.086 4.554 4.640 -0.000 0.000 0.240 82 D C 0.090 176.594 176.300 0.341 0.000 1.062 82 D CA 0.301 54.464 54.000 0.271 0.000 0.959 82 D CB -0.802 40.128 40.800 0.216 0.000 0.877 82 D HN 0.220 nan 8.370 nan 0.000 0.528 83 F N 0.966 121.012 119.950 0.159 0.000 2.427 83 F HA 0.440 4.967 4.527 -0.000 0.000 0.352 83 F C 0.159 176.063 175.800 0.173 0.000 1.100 83 F CA -0.771 57.319 58.000 0.151 0.000 1.191 83 F CB 0.665 39.711 39.000 0.076 0.000 1.128 83 F HN -0.034 nan 8.300 nan 0.000 0.533 84 A N 3.380 125.917 122.820 -0.473 0.000 4.047 84 A HA 0.607 4.927 4.320 -0.000 0.000 0.273 84 A C -1.085 176.399 177.584 -0.166 0.000 1.016 84 A CA -0.486 51.209 52.037 -0.570 0.000 0.565 84 A CB 0.411 19.220 19.000 -0.319 0.000 1.701 84 A HN 0.614 nan 8.150 nan 0.000 0.814 85 T N 0.981 115.436 114.554 -0.166 0.000 2.815 85 T HA 0.623 4.973 4.350 -0.000 0.000 0.289 85 T C -1.684 172.855 174.700 -0.268 0.000 1.000 85 T CA 0.132 62.140 62.100 -0.154 0.000 0.958 85 T CB 0.420 69.137 68.868 -0.251 0.000 0.944 85 T HN 0.350 nan 8.240 nan 0.000 0.442 86 Y N 2.070 122.180 120.300 -0.317 0.000 2.320 86 Y HA 0.515 5.065 4.550 -0.000 0.000 0.334 86 Y C -0.399 175.358 175.900 -0.239 0.000 1.055 86 Y CA -1.183 56.812 58.100 -0.175 0.000 1.143 86 Y CB 0.816 39.264 38.460 -0.019 0.000 1.193 86 Y HN 0.547 nan 8.280 nan 0.000 0.477 87 Y N 1.510 122.015 120.300 0.341 0.000 2.364 87 Y HA 0.399 4.949 4.550 -0.000 0.000 0.340 87 Y C -0.102 176.040 175.900 0.404 0.000 0.975 87 Y CA -1.389 56.913 58.100 0.337 0.000 1.089 87 Y CB 1.513 40.080 38.460 0.178 0.000 1.192 87 Y HN 0.659 nan 8.280 nan 0.000 0.454 88 c N 5.349 124.230 118.600 0.469 0.000 2.347 88 c HA 0.611 5.181 4.570 -0.000 0.000 0.353 88 c C -0.440 173.660 174.090 0.017 0.000 1.273 88 c CA -0.177 56.129 56.329 -0.039 0.000 1.861 88 c CB -0.344 42.199 42.510 0.056 0.000 2.420 88 c HN 0.920 nan 8.230 nan 0.000 0.542 89 Q N 3.907 123.529 119.800 -0.296 0.000 2.347 89 Q HA 0.531 4.871 4.340 -0.000 0.000 0.271 89 Q C -1.275 174.443 176.000 -0.470 0.000 1.064 89 Q CA -0.298 55.348 55.803 -0.262 0.000 0.800 89 Q CB 1.894 30.582 28.738 -0.084 0.000 1.304 89 Q HN 0.896 nan 8.270 nan 0.000 0.438 90 Q N 2.422 121.993 119.800 -0.382 0.000 2.274 90 Q HA 0.370 4.710 4.340 -0.000 0.000 0.260 90 Q C -1.420 174.456 176.000 -0.207 0.000 0.974 90 Q CA -0.487 55.085 55.803 -0.385 0.000 0.876 90 Q CB 1.003 29.595 28.738 -0.243 0.000 1.297 90 Q HN 0.704 nan 8.270 nan 0.000 0.446 91 Y N 1.117 121.332 120.300 -0.142 0.000 2.614 91 Y HA 0.407 4.957 4.550 -0.000 0.000 0.296 91 Y C -0.984 174.931 175.900 0.026 0.000 0.942 91 Y CA -0.952 57.097 58.100 -0.084 0.000 1.111 91 Y CB 0.063 38.463 38.460 -0.100 0.000 1.182 91 Y HN 0.739 nan 8.280 nan 0.000 0.624 92 Y N 1.622 121.982 120.300 0.101 0.000 2.439 92 Y HA 0.023 4.573 4.550 -0.000 0.000 0.281 92 Y C 2.430 178.381 175.900 0.084 0.000 1.145 92 Y CA 1.740 59.896 58.100 0.094 0.000 1.252 92 Y CB -0.373 38.100 38.460 0.022 0.000 1.271 92 Y HN 0.359 nan 8.280 nan 0.000 0.516 93 S N 1.019 116.704 115.700 -0.025 0.000 2.507 93 S HA -0.467 4.003 4.470 -0.000 0.000 0.327 93 S C 0.904 175.460 174.600 -0.074 0.000 1.255 93 S CA 2.293 60.437 58.200 -0.095 0.000 1.276 93 S CB -1.536 61.660 63.200 -0.007 0.000 1.296 93 S HN 1.093 nan 8.310 nan 0.000 0.459 94 Y N 0.044 120.237 120.300 -0.178 0.000 4.390 94 Y HA -0.061 4.489 4.550 -0.000 0.000 0.251 94 Y C 0.476 176.316 175.900 -0.101 0.000 1.282 94 Y CA 0.469 58.479 58.100 -0.149 0.000 2.162 94 Y CB -1.344 37.008 38.460 -0.180 0.000 1.638 94 Y HN 0.729 nan 8.280 nan 0.000 0.735 95 S N 0.595 116.216 115.700 -0.131 0.000 2.901 95 S HA 0.647 5.117 4.470 -0.000 0.000 0.248 95 S C 0.572 175.112 174.600 -0.100 0.000 1.021 95 S CA 0.185 58.294 58.200 -0.152 0.000 1.090 95 S CB -0.731 62.413 63.200 -0.093 0.000 1.039 95 S HN 1.493 nan 8.310 nan 0.000 0.514 96 A N 3.599 126.369 122.820 -0.083 0.000 1.624 96 A HA -0.031 4.289 4.320 -0.000 0.000 0.310 96 A C -1.434 176.123 177.584 -0.044 0.000 1.077 96 A CA 1.130 53.152 52.037 -0.025 0.000 1.314 96 A CB -0.574 18.413 19.000 -0.021 0.000 0.857 96 A HN 0.627 nan 8.150 nan 0.000 0.237 97 P HA 0.007 nan 4.420 nan 0.000 0.535 97 P C -0.116 177.158 177.300 -0.043 0.000 0.978 97 P CA 0.633 63.728 63.100 -0.007 0.000 2.509 97 P CB -0.928 30.795 31.700 0.038 0.000 1.141 98 V N 0.499 120.347 119.914 -0.110 0.000 2.479 98 V HA 0.698 4.818 4.120 -0.000 0.000 0.281 98 V C -0.321 175.573 176.094 -0.332 0.000 1.031 98 V CA 0.621 62.754 62.300 -0.278 0.000 1.038 98 V CB 0.070 31.697 31.823 -0.327 0.000 0.981 98 V HN 0.060 nan 8.190 nan 0.000 0.478 99 T N 5.694 119.998 114.554 -0.418 0.000 3.109 99 T HA 0.583 4.933 4.350 -0.000 0.000 0.311 99 T C -0.805 173.705 174.700 -0.316 0.000 1.011 99 T CA -0.152 61.788 62.100 -0.267 0.000 1.026 99 T CB 0.859 69.657 68.868 -0.115 0.000 1.047 99 T HN 0.436 nan 8.240 nan 0.000 0.448 100 F N 1.372 121.320 119.950 -0.003 0.000 2.399 100 F HA 0.679 5.206 4.527 -0.000 0.000 0.328 100 F C 1.291 177.129 175.800 0.063 0.000 1.084 100 F CA -0.541 57.472 58.000 0.022 0.000 1.053 100 F CB 0.962 39.943 39.000 -0.032 0.000 1.209 100 F HN 0.679 nan 8.300 nan 0.000 0.502 101 G N 0.575 109.580 108.800 0.341 0.000 2.420 101 G HA2 0.220 4.180 3.960 -0.000 0.000 0.284 101 G HA3 0.220 4.180 3.960 -0.000 0.000 0.284 101 G C 0.305 175.393 174.900 0.314 0.000 1.177 101 G CA -0.443 44.815 45.100 0.263 0.000 0.841 101 G HN 0.774 nan 8.290 nan 0.000 0.527 102 Q N 0.349 120.286 119.800 0.229 0.000 2.268 102 Q HA -0.064 4.276 4.340 -0.000 0.000 0.213 102 Q C 1.406 177.564 176.000 0.265 0.000 0.995 102 Q CA 1.470 57.402 55.803 0.215 0.000 0.901 102 Q CB -0.232 28.596 28.738 0.150 0.000 0.921 102 Q HN 1.174 nan 8.270 nan 0.000 0.421 103 G N -0.944 108.007 108.800 0.251 0.000 2.629 103 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.686 103 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.686 103 G C -0.811 174.131 174.900 0.069 0.000 1.232 103 G CA -0.497 44.681 45.100 0.130 0.000 0.803 103 G HN 0.012 nan 8.290 nan 0.000 0.638 104 T N 0.993 115.560 114.554 0.023 0.000 2.881 104 T HA 0.540 4.889 4.350 -0.000 0.000 0.291 104 T C -0.077 174.642 174.700 0.032 0.000 0.990 104 T CA -0.582 61.542 62.100 0.041 0.000 0.976 104 T CB 1.651 70.549 68.868 0.050 0.000 0.970 104 T HN 0.699 nan 8.240 nan 0.000 0.438 105 K N 3.112 123.541 120.400 0.048 0.000 2.281 105 K HA 0.530 4.849 4.320 -0.000 0.000 0.272 105 K C -0.721 175.961 176.600 0.135 0.000 1.048 105 K CA -0.531 55.815 56.287 0.098 0.000 0.898 105 K CB 0.617 33.183 32.500 0.109 0.000 1.128 105 K HN 0.331 nan 8.250 nan 0.000 0.460 106 V N 5.603 125.619 119.914 0.170 0.000 2.304 106 V HA 0.091 4.211 4.120 -0.000 0.000 0.262 106 V C -0.458 175.879 176.094 0.405 0.000 1.061 106 V CA -0.619 61.778 62.300 0.162 0.000 0.872 106 V CB 0.181 32.005 31.823 0.001 0.000 1.077 106 V HN 0.784 nan 8.190 nan 0.000 0.480 107 E N 5.439 125.780 120.200 0.235 0.000 2.167 107 E HA 0.378 4.728 4.350 -0.000 0.000 0.284 107 E C -0.335 176.192 176.600 -0.122 0.000 1.016 107 E CA -0.662 55.709 56.400 -0.048 0.000 0.817 107 E CB 0.984 30.641 29.700 -0.073 0.000 1.080 107 E HN 0.346 nan 8.360 nan 0.000 0.397 108 I N 3.601 124.015 120.570 -0.259 0.000 2.742 108 I HA -0.054 4.116 4.170 -0.000 0.000 0.287 108 I C 0.669 176.793 176.117 0.011 0.000 1.186 108 I CA 0.600 61.853 61.300 -0.077 0.000 1.417 108 I CB -0.386 37.576 38.000 -0.063 0.000 1.377 108 I HN 0.734 nan 8.210 nan 0.000 0.556 109 K N 8.559 129.014 120.400 0.091 0.000 2.110 109 K HA 0.660 4.980 4.320 -0.000 0.000 0.263 109 K C -0.133 176.547 176.600 0.133 0.000 0.975 109 K CA -0.617 55.808 56.287 0.230 0.000 0.895 109 K CB 1.655 34.261 32.500 0.176 0.000 1.060 109 K HN 0.799 nan 8.250 nan 0.000 0.448 110 R N -0.212 120.304 120.500 0.026 0.000 3.006 110 R HA 0.331 4.671 4.340 -0.000 0.000 0.261 110 R C -0.916 175.016 176.300 -0.614 0.000 1.113 110 R CA -0.858 55.105 56.100 -0.229 0.000 0.973 110 R CB 0.134 30.360 30.300 -0.122 0.000 1.341 110 R HN 0.643 nan 8.270 nan 0.000 0.437 111 T N -0.675 113.622 114.554 -0.429 0.000 2.828 111 T HA 0.360 4.710 4.350 -0.000 0.000 0.290 111 T C 0.830 175.215 174.700 -0.524 0.000 1.019 111 T CA -0.762 61.104 62.100 -0.390 0.000 1.031 111 T CB 0.965 69.724 68.868 -0.182 0.000 1.001 111 T HN 0.330 nan 8.240 nan 0.000 0.531 112 V N 1.291 121.024 119.914 -0.301 0.000 3.432 112 V HA 0.520 4.640 4.120 -0.000 0.000 0.304 112 V C 0.921 177.042 176.094 0.045 0.000 1.107 112 V CA 0.196 62.458 62.300 -0.063 0.000 1.153 112 V CB 0.153 32.008 31.823 0.052 0.000 1.072 112 V HN 1.365 nan 8.190 nan 0.000 0.485 113 A N 0.839 123.785 122.820 0.211 0.000 2.564 113 A HA 0.852 5.172 4.320 -0.000 0.000 0.288 113 A C -0.341 177.346 177.584 0.173 0.000 1.164 113 A CA -0.307 51.833 52.037 0.171 0.000 0.712 113 A CB 1.298 20.415 19.000 0.195 0.000 1.303 113 A HN 1.478 nan 8.150 nan 0.000 0.418 114 A N 1.187 124.075 122.820 0.114 0.000 2.539 114 A HA 0.589 4.909 4.320 -0.000 0.000 0.306 114 A C -2.383 175.239 177.584 0.063 0.000 1.392 114 A CA -1.213 50.865 52.037 0.069 0.000 1.060 114 A CB -0.834 18.195 19.000 0.049 0.000 1.134 114 A HN 0.351 nan 8.150 nan 0.000 0.542 115 P HA 0.027 nan 4.420 nan 0.000 0.235 115 P C -0.211 177.081 177.300 -0.013 0.000 1.670 115 P CA 0.205 63.275 63.100 -0.051 0.000 1.017 115 P CB -0.503 30.919 31.700 -0.464 0.000 1.945 116 S N 0.651 116.397 115.700 0.077 0.000 3.159 116 S HA -0.016 4.454 4.470 -0.000 0.000 0.375 116 S C 0.823 175.469 174.600 0.077 0.000 1.068 116 S CA 0.015 58.258 58.200 0.073 0.000 1.678 116 S CB -0.692 62.688 63.200 0.300 0.000 1.160 116 S HN 0.108 nan 8.310 nan 0.000 0.605 117 V N 4.534 124.354 119.914 -0.156 0.000 2.775 117 V HA 0.516 4.636 4.120 -0.000 0.000 0.299 117 V C 0.119 175.976 176.094 -0.396 0.000 1.062 117 V CA 0.055 62.276 62.300 -0.131 0.000 1.063 117 V CB 0.535 32.254 31.823 -0.174 0.000 0.994 117 V HN 0.684 nan 8.190 nan 0.000 0.483 118 F N 2.575 122.454 119.950 -0.119 0.000 2.869 118 F HA 0.751 5.278 4.527 -0.000 0.000 0.325 118 F C -0.364 175.288 175.800 -0.248 0.000 1.184 118 F CA -0.720 57.150 58.000 -0.217 0.000 0.951 118 F CB 1.878 40.707 39.000 -0.285 0.000 1.421 118 F HN 0.312 nan 8.300 nan 0.000 0.501 119 I N 0.758 121.214 120.570 -0.190 0.000 2.741 119 I HA 0.384 4.554 4.170 -0.000 0.000 0.288 119 I C -2.111 173.744 176.117 -0.436 0.000 1.482 119 I CA -0.257 60.928 61.300 -0.192 0.000 1.050 119 I CB 1.273 39.221 38.000 -0.086 0.000 1.388 119 I HN 0.385 nan 8.210 nan 0.000 0.428 120 F N 7.662 127.577 119.950 -0.058 0.000 2.458 120 F HA 0.613 5.139 4.527 -0.000 0.000 0.336 120 F C -2.247 173.323 175.800 -0.384 0.000 1.114 120 F CA -2.289 55.609 58.000 -0.169 0.000 0.987 120 F CB 1.339 40.287 39.000 -0.088 0.000 1.130 120 F HN 0.188 nan 8.300 nan 0.000 0.458 121 P HA 0.149 nan 4.420 nan 0.000 0.276 121 P C -2.428 174.747 177.300 -0.208 0.000 1.235 121 P CA -1.157 61.573 63.100 -0.617 0.000 0.772 121 P CB 0.004 31.489 31.700 -0.358 0.000 0.871 122 P HA -0.065 nan 4.420 nan 0.000 0.260 122 P C -0.075 177.142 177.300 -0.138 0.000 1.172 122 P CA 0.378 63.343 63.100 -0.224 0.000 0.760 122 P CB 0.184 31.610 31.700 -0.457 0.000 0.773 123 S N 2.433 118.067 115.700 -0.109 0.000 2.558 123 S HA -0.047 4.423 4.470 -0.000 0.000 0.287 123 S C 1.115 175.681 174.600 -0.058 0.000 1.321 123 S CA -0.228 57.930 58.200 -0.070 0.000 1.048 123 S CB 0.341 63.497 63.200 -0.073 0.000 0.844 123 S HN 0.511 nan 8.310 nan 0.000 0.512 124 D N 2.700 123.085 120.400 -0.025 0.000 2.120 124 D HA -0.233 4.407 4.640 -0.000 0.000 0.191 124 D C 1.666 177.953 176.300 -0.022 0.000 0.994 124 D CA 1.821 55.815 54.000 -0.010 0.000 0.838 124 D CB -0.785 40.017 40.800 0.004 0.000 0.976 124 D HN 0.850 nan 8.370 nan 0.000 0.447 125 E N 0.932 121.117 120.200 -0.024 0.000 2.113 125 E HA -0.282 4.067 4.350 -0.000 0.000 0.210 125 E C 2.316 178.895 176.600 -0.034 0.000 1.040 125 E CA 1.329 57.714 56.400 -0.025 0.000 0.847 125 E CB -0.271 29.412 29.700 -0.028 0.000 0.755 125 E HN 0.362 nan 8.360 nan 0.000 0.459 126 Q N 0.011 119.780 119.800 -0.052 0.000 2.103 126 Q HA -0.269 4.071 4.340 -0.000 0.000 0.213 126 Q C 2.348 178.313 176.000 -0.057 0.000 1.008 126 Q CA 1.751 57.515 55.803 -0.065 0.000 0.879 126 Q CB -0.230 28.449 28.738 -0.098 0.000 0.946 126 Q HN 0.207 nan 8.270 nan 0.000 0.413 127 L N 0.776 121.964 121.223 -0.059 0.000 2.012 127 L HA -0.226 4.114 4.340 -0.000 0.000 0.210 127 L C 2.217 179.081 176.870 -0.010 0.000 1.073 127 L CA 1.766 56.586 54.840 -0.033 0.000 0.748 127 L CB -0.512 41.540 42.059 -0.013 0.000 0.891 127 L HN 0.079 nan 8.230 nan 0.000 0.431 128 K N -0.453 119.942 120.400 -0.008 0.000 2.286 128 K HA -0.175 4.145 4.320 -0.000 0.000 0.203 128 K C 2.244 178.841 176.600 -0.005 0.000 1.045 128 K CA 1.524 57.810 56.287 -0.002 0.000 0.935 128 K CB -0.273 32.225 32.500 -0.003 0.000 0.737 128 K HN 0.535 nan 8.250 nan 0.000 0.460 129 S N -0.984 114.708 115.700 -0.013 0.000 2.414 129 S HA 0.020 4.490 4.470 -0.000 0.000 0.227 129 S C 1.452 176.046 174.600 -0.009 0.000 1.022 129 S CA 0.842 59.034 58.200 -0.014 0.000 0.958 129 S CB 0.334 63.520 63.200 -0.022 0.000 0.797 129 S HN 0.408 nan 8.310 nan 0.000 0.493 130 G N -0.586 108.210 108.800 -0.007 0.000 2.159 130 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.170 130 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.170 130 G C 0.033 174.933 174.900 -0.000 0.000 1.007 130 G CA -0.078 45.023 45.100 0.002 0.000 0.672 130 G HN 0.733 nan 8.290 nan 0.000 0.507 131 T N 0.489 115.032 114.554 -0.018 0.000 3.348 131 T HA 0.682 5.032 4.350 -0.000 0.000 0.328 131 T C 0.198 174.856 174.700 -0.069 0.000 0.913 131 T CA 0.397 62.480 62.100 -0.027 0.000 1.043 131 T CB 1.239 70.092 68.868 -0.025 0.000 1.021 131 T HN 1.406 nan 8.240 nan 0.000 0.461 132 A N 2.493 125.252 122.820 -0.102 0.000 2.272 132 A HA 0.905 5.225 4.320 -0.000 0.000 0.275 132 A C 0.050 177.509 177.584 -0.208 0.000 1.096 132 A CA -0.517 51.384 52.037 -0.227 0.000 0.822 132 A CB 0.580 19.299 19.000 -0.468 0.000 1.088 132 A HN 0.706 nan 8.150 nan 0.000 0.495 133 S N -0.879 114.667 115.700 -0.256 0.000 2.592 133 S HA 0.463 4.933 4.470 -0.000 0.000 0.275 133 S C -0.772 173.706 174.600 -0.203 0.000 1.169 133 S CA -0.582 57.498 58.200 -0.200 0.000 0.958 133 S CB 1.383 64.496 63.200 -0.145 0.000 1.095 133 S HN 0.697 nan 8.310 nan 0.000 0.471 134 V N 2.218 122.014 119.914 -0.197 0.000 2.837 134 V HA 0.818 4.938 4.120 -0.000 0.000 0.310 134 V C -0.126 175.936 176.094 -0.054 0.000 1.059 134 V CA -0.701 61.546 62.300 -0.088 0.000 1.004 134 V CB 1.698 33.567 31.823 0.078 0.000 1.045 134 V HN 0.700 nan 8.190 nan 0.000 0.465 135 V N 3.183 123.227 119.914 0.217 0.000 2.653 135 V HA 0.453 4.573 4.120 -0.000 0.000 0.298 135 V C -0.402 175.987 176.094 0.492 0.000 1.097 135 V CA -0.334 62.158 62.300 0.321 0.000 0.908 135 V CB 1.383 33.322 31.823 0.194 0.000 1.024 135 V HN 1.144 nan 8.190 nan 0.000 0.435 136 c N 6.329 125.309 118.600 0.634 0.000 2.517 136 c HA 0.921 5.491 4.570 -0.000 0.000 0.357 136 c C -0.220 174.048 174.090 0.296 0.000 1.485 136 c CA -0.338 56.200 56.329 0.349 0.000 2.148 136 c CB 1.122 43.743 42.510 0.185 0.000 2.019 136 c HN 1.127 nan 8.230 nan 0.000 0.576 137 L N 1.468 122.823 121.223 0.219 0.000 2.787 137 L HA 0.425 4.765 4.340 -0.000 0.000 0.260 137 L C -1.791 175.221 176.870 0.237 0.000 0.921 137 L CA -0.469 54.519 54.840 0.246 0.000 0.984 137 L CB 1.186 43.413 42.059 0.279 0.000 1.519 137 L HN 0.511 nan 8.230 nan 0.000 0.452 138 L N 3.998 125.368 121.223 0.245 0.000 2.843 138 L HA 0.401 4.740 4.340 -0.000 0.000 0.234 138 L C 0.289 177.393 176.870 0.390 0.000 1.264 138 L CA -0.160 54.823 54.840 0.238 0.000 1.052 138 L CB 0.060 42.175 42.059 0.094 0.000 1.372 138 L HN 0.573 nan 8.230 nan 0.000 0.466 139 N N 1.354 120.245 118.700 0.318 0.000 2.232 139 N HA -0.149 4.591 4.740 -0.000 0.000 0.251 139 N C 0.105 175.763 175.510 0.247 0.000 1.242 139 N CA 0.524 53.723 53.050 0.249 0.000 0.837 139 N CB 0.151 38.769 38.487 0.219 0.000 1.079 139 N HN 0.384 nan 8.380 nan 0.000 0.461 140 N N 1.004 119.797 118.700 0.156 0.000 2.717 140 N HA -0.232 4.508 4.740 -0.000 0.000 0.298 140 N C -1.383 174.258 175.510 0.219 0.000 1.128 140 N CA 1.229 54.354 53.050 0.125 0.000 0.778 140 N CB -1.178 37.375 38.487 0.111 0.000 0.972 140 N HN 0.474 nan 8.380 nan 0.000 0.573 141 F N -0.484 119.540 119.950 0.123 0.000 2.620 141 F HA 0.826 5.353 4.527 -0.000 0.000 0.320 141 F C -1.100 174.851 175.800 0.252 0.000 1.069 141 F CA -1.571 56.496 58.000 0.111 0.000 0.953 141 F CB 1.415 40.367 39.000 -0.079 0.000 1.322 141 F HN 0.083 nan 8.300 nan 0.000 0.479 142 Y N 3.226 123.850 120.300 0.540 0.000 2.470 142 Y HA 0.676 5.226 4.550 -0.000 0.000 0.341 142 Y C -3.103 173.065 175.900 0.446 0.000 1.021 142 Y CA -2.681 55.632 58.100 0.355 0.000 1.025 142 Y CB 2.652 41.229 38.460 0.193 0.000 1.266 142 Y HN 0.569 nan 8.280 nan 0.000 0.448 143 P HA 0.308 nan 4.420 nan 0.000 0.286 143 P C 0.192 177.397 177.300 -0.159 0.000 1.292 143 P CA -0.434 62.464 63.100 -0.337 0.000 0.842 143 P CB 1.849 33.397 31.700 -0.252 0.000 1.207 144 R N 0.003 120.018 120.500 -0.808 0.000 2.153 144 R HA -0.178 4.162 4.340 -0.000 0.000 0.252 144 R C 0.001 176.345 176.300 0.074 0.000 1.158 144 R CA 1.523 57.326 56.100 -0.495 0.000 0.975 144 R CB -0.599 29.307 30.300 -0.657 0.000 0.871 144 R HN 0.485 nan 8.270 nan 0.000 0.450 145 E N 0.312 120.496 120.200 -0.026 0.000 2.752 145 E HA 0.109 4.458 4.350 -0.000 0.000 0.241 145 E C -0.724 175.931 176.600 0.091 0.000 1.016 145 E CA 1.009 57.422 56.400 0.021 0.000 0.952 145 E CB 0.787 30.465 29.700 -0.036 0.000 0.921 145 E HN 0.444 nan 8.360 nan 0.000 0.515 146 A N 3.326 126.195 122.820 0.080 0.000 2.544 146 A HA 0.700 5.020 4.320 -0.000 0.000 0.291 146 A C -1.152 176.444 177.584 0.021 0.000 1.055 146 A CA -0.993 51.056 52.037 0.021 0.000 0.651 146 A CB 1.385 20.288 19.000 -0.162 0.000 1.296 146 A HN 0.370 nan 8.150 nan 0.000 0.431 147 K N -0.564 119.828 120.400 -0.014 0.000 2.551 147 K HA 0.661 4.981 4.320 -0.000 0.000 0.269 147 K C -1.529 175.065 176.600 -0.009 0.000 0.949 147 K CA -0.693 55.603 56.287 0.014 0.000 0.849 147 K CB 2.766 35.277 32.500 0.019 0.000 1.411 147 K HN 1.456 nan 8.250 nan 0.000 0.432 148 V N -1.098 118.834 119.914 0.030 0.000 2.623 148 V HA 0.492 4.612 4.120 -0.000 0.000 0.304 148 V C -1.079 175.041 176.094 0.043 0.000 1.054 148 V CA -0.810 61.488 62.300 -0.003 0.000 0.882 148 V CB 1.695 33.526 31.823 0.014 0.000 1.002 148 V HN 0.707 nan 8.190 nan 0.000 0.424 149 Q N 3.222 123.000 119.800 -0.037 0.000 2.274 149 Q HA 0.540 4.879 4.340 -0.000 0.000 0.260 149 Q C -1.662 174.303 176.000 -0.058 0.000 0.974 149 Q CA -0.303 55.516 55.803 0.027 0.000 0.876 149 Q CB 2.831 31.572 28.738 0.005 0.000 1.297 149 Q HN 0.835 nan 8.270 nan 0.000 0.446 150 W N 1.614 122.935 121.300 0.034 0.000 2.551 150 W HA 0.412 5.072 4.660 -0.000 0.000 0.330 150 W C -0.318 176.215 176.519 0.023 0.000 1.063 150 W CA -0.427 56.949 57.345 0.052 0.000 1.222 150 W CB 1.416 30.925 29.460 0.082 0.000 1.349 150 W HN 0.269 nan 8.180 nan 0.000 0.536 151 K N 2.798 123.320 120.400 0.203 0.000 2.613 151 K HA 0.367 4.687 4.320 -0.000 0.000 0.248 151 K C -0.972 175.634 176.600 0.009 0.000 0.959 151 K CA -0.907 55.422 56.287 0.069 0.000 0.855 151 K CB 1.796 34.289 32.500 -0.011 0.000 1.143 151 K HN 0.311 nan 8.250 nan 0.000 0.437 152 V N -0.313 119.528 119.914 -0.121 0.000 2.299 152 V HA 0.301 4.421 4.120 -0.000 0.000 0.255 152 V C -0.722 175.081 176.094 -0.486 0.000 1.100 152 V CA -0.482 61.553 62.300 -0.440 0.000 0.938 152 V CB -0.217 31.289 31.823 -0.528 0.000 1.139 152 V HN 0.856 nan 8.190 nan 0.000 0.490 153 D N 3.031 123.223 120.400 -0.347 0.000 2.823 153 D HA -0.197 4.443 4.640 -0.000 0.000 0.248 153 D C 0.522 176.733 176.300 -0.148 0.000 1.076 153 D CA 1.060 54.926 54.000 -0.224 0.000 0.760 153 D CB -1.823 38.854 40.800 -0.205 0.000 1.065 153 D HN 0.998 nan 8.370 nan 0.000 0.432 154 N N -1.531 117.101 118.700 -0.113 0.000 2.678 154 N HA -0.258 4.482 4.740 -0.000 0.000 0.249 154 N C -0.387 175.082 175.510 -0.069 0.000 1.119 154 N CA 0.765 53.770 53.050 -0.075 0.000 0.718 154 N CB -0.417 38.034 38.487 -0.059 0.000 1.060 154 N HN 0.510 nan 8.380 nan 0.000 0.552 155 A N 0.948 123.714 122.820 -0.091 0.000 2.323 155 A HA 0.422 4.742 4.320 -0.000 0.000 0.305 155 A C 0.249 177.807 177.584 -0.043 0.000 1.275 155 A CA -0.491 51.502 52.037 -0.073 0.000 0.804 155 A CB 0.887 19.821 19.000 -0.109 0.000 1.152 155 A HN 0.229 nan 8.150 nan 0.000 0.487 156 L N 2.019 123.235 121.223 -0.010 0.000 2.593 156 L HA 0.012 4.352 4.340 -0.000 0.000 0.287 156 L C -0.212 176.684 176.870 0.042 0.000 1.243 156 L CA 1.202 56.057 54.840 0.026 0.000 0.890 156 L CB 0.300 42.373 42.059 0.023 0.000 1.134 156 L HN 0.674 nan 8.230 nan 0.000 0.502 157 Q N 2.986 122.844 119.800 0.095 0.000 2.274 157 Q HA 0.494 4.833 4.340 -0.000 0.000 0.260 157 Q C -0.926 175.133 176.000 0.099 0.000 0.974 157 Q CA -0.404 55.458 55.803 0.098 0.000 0.876 157 Q CB 2.066 30.891 28.738 0.145 0.000 1.297 157 Q HN 0.626 nan 8.270 nan 0.000 0.446 158 S N -0.448 115.292 115.700 0.066 0.000 2.571 158 S HA 0.639 5.108 4.470 -0.000 0.000 0.284 158 S C 0.149 174.773 174.600 0.040 0.000 1.128 158 S CA -0.060 58.174 58.200 0.057 0.000 0.970 158 S CB 1.739 64.967 63.200 0.046 0.000 1.039 158 S HN 0.840 nan 8.310 nan 0.000 0.485 159 G N 2.599 111.421 108.800 0.036 0.000 2.149 159 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.235 159 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.235 159 G C 0.075 174.981 174.900 0.009 0.000 1.018 159 G CA 0.279 45.393 45.100 0.023 0.000 0.728 159 G HN 0.851 nan 8.290 nan 0.000 0.508 160 N N -1.229 117.467 118.700 -0.007 0.000 2.110 160 N HA 0.139 4.879 4.740 -0.000 0.000 0.230 160 N C 0.123 175.577 175.510 -0.093 0.000 1.353 160 N CA 0.691 53.719 53.050 -0.037 0.000 0.807 160 N CB 0.047 38.516 38.487 -0.030 0.000 1.244 160 N HN 0.867 nan 8.380 nan 0.000 0.504 161 S N 0.042 115.696 115.700 -0.076 0.000 2.537 161 S HA 0.611 5.081 4.470 -0.000 0.000 0.301 161 S C -0.610 173.976 174.600 -0.024 0.000 1.092 161 S CA -0.549 57.580 58.200 -0.117 0.000 1.048 161 S CB 2.402 65.551 63.200 -0.086 0.000 1.053 161 S HN 0.185 nan 8.310 nan 0.000 0.501 162 Q N 1.105 120.895 119.800 -0.016 0.000 2.275 162 Q HA 0.372 4.712 4.340 -0.000 0.000 0.266 162 Q C -0.956 175.084 176.000 0.067 0.000 1.002 162 Q CA -0.351 55.468 55.803 0.026 0.000 0.761 162 Q CB 2.393 31.134 28.738 0.007 0.000 1.255 162 Q HN 0.740 nan 8.270 nan 0.000 0.446 163 E N 0.738 120.993 120.200 0.092 0.000 2.280 163 E HA 0.587 4.937 4.350 -0.000 0.000 0.261 163 E C -0.713 175.948 176.600 0.101 0.000 1.088 163 E CA -0.536 55.937 56.400 0.121 0.000 0.915 163 E CB 1.652 31.436 29.700 0.140 0.000 1.141 163 E HN 0.306 nan 8.360 nan 0.000 0.433 164 S N 0.716 116.485 115.700 0.116 0.000 2.428 164 S HA 0.150 4.620 4.470 -0.000 0.000 0.269 164 S C -1.277 173.388 174.600 0.109 0.000 1.026 164 S CA -0.767 57.490 58.200 0.095 0.000 1.019 164 S CB 0.341 63.582 63.200 0.069 0.000 1.191 164 S HN 0.416 nan 8.310 nan 0.000 0.429 165 V N 2.953 122.935 119.914 0.113 0.000 2.607 165 V HA 0.787 4.907 4.120 -0.000 0.000 0.289 165 V C 0.874 177.002 176.094 0.057 0.000 1.053 165 V CA -0.112 62.255 62.300 0.112 0.000 0.996 165 V CB 1.112 33.027 31.823 0.153 0.000 0.995 165 V HN 0.845 nan 8.190 nan 0.000 0.476 166 T N 2.620 117.181 114.554 0.012 0.000 2.766 166 T HA 0.224 4.574 4.350 -0.000 0.000 0.295 166 T C 0.089 174.737 174.700 -0.088 0.000 1.024 166 T CA 0.067 62.146 62.100 -0.035 0.000 1.018 166 T CB 0.682 69.511 68.868 -0.065 0.000 1.002 166 T HN 1.072 nan 8.240 nan 0.000 0.532 167 E N 0.765 120.908 120.200 -0.096 0.000 2.318 167 E HA 0.197 4.546 4.350 -0.000 0.000 0.265 167 E C -0.132 176.269 176.600 -0.332 0.000 1.069 167 E CA -0.524 55.797 56.400 -0.132 0.000 0.893 167 E CB 0.658 30.358 29.700 0.000 0.000 1.076 167 E HN 0.637 nan 8.360 nan 0.000 0.414 168 Q N 2.116 121.556 119.800 -0.600 0.000 2.283 168 Q HA -0.105 4.235 4.340 -0.000 0.000 0.301 168 Q C -0.493 175.340 176.000 -0.278 0.000 1.063 168 Q CA 0.004 55.315 55.803 -0.820 0.000 0.952 168 Q CB 0.550 28.647 28.738 -1.068 0.000 1.166 168 Q HN 0.469 nan 8.270 nan 0.000 0.381 169 D N 0.911 121.164 120.400 -0.244 0.000 2.354 169 D HA -0.054 4.586 4.640 -0.000 0.000 0.238 169 D C 0.820 177.129 176.300 0.015 0.000 1.250 169 D CA 0.627 54.583 54.000 -0.073 0.000 0.911 169 D CB 0.932 41.694 40.800 -0.064 0.000 1.163 169 D HN 0.582 nan 8.370 nan 0.000 0.456 170 S N 0.735 116.467 115.700 0.054 0.000 2.478 170 S HA 0.032 4.502 4.470 -0.000 0.000 0.222 170 S C 1.189 175.826 174.600 0.062 0.000 1.008 170 S CA 0.403 58.659 58.200 0.092 0.000 0.928 170 S CB 0.290 63.535 63.200 0.075 0.000 0.781 170 S HN 0.352 nan 8.310 nan 0.000 0.518 171 K N 1.235 121.656 120.400 0.035 0.000 2.378 171 K HA 0.242 4.561 4.320 -0.000 0.000 0.222 171 K C 1.309 177.925 176.600 0.026 0.000 1.178 171 K CA 0.799 57.105 56.287 0.030 0.000 0.827 171 K CB -1.023 31.492 32.500 0.025 0.000 1.412 171 K HN 0.179 nan 8.250 nan 0.000 0.443 172 D N 1.990 122.403 120.400 0.022 0.000 2.228 172 D HA -0.095 4.545 4.640 -0.000 0.000 0.203 172 D C 0.131 176.458 176.300 0.045 0.000 0.988 172 D CA 0.907 54.926 54.000 0.032 0.000 0.864 172 D CB -0.255 40.561 40.800 0.028 0.000 0.928 172 D HN 0.094 nan 8.370 nan 0.000 0.469 173 S N -1.134 114.573 115.700 0.012 0.000 3.473 173 S HA -0.191 4.279 4.470 -0.000 0.000 0.339 173 S C 0.450 175.101 174.600 0.086 0.000 1.148 173 S CA 1.062 59.263 58.200 0.003 0.000 0.969 173 S CB -2.218 61.016 63.200 0.057 0.000 0.936 173 S HN 0.603 nan 8.310 nan 0.000 0.530 174 T N -1.336 113.239 114.554 0.036 0.000 2.885 174 T HA 0.745 5.095 4.350 -0.000 0.000 0.285 174 T C -0.338 174.309 174.700 -0.089 0.000 1.019 174 T CA -0.825 61.344 62.100 0.116 0.000 1.010 174 T CB 1.179 70.132 68.868 0.141 0.000 1.022 174 T HN 0.083 nan 8.240 nan 0.000 0.466 175 Y N 0.465 120.523 120.300 -0.403 0.000 2.392 175 Y HA 0.633 5.183 4.550 -0.000 0.000 0.323 175 Y C 0.786 176.280 175.900 -0.676 0.000 1.291 175 Y CA -1.330 56.425 58.100 -0.575 0.000 1.345 175 Y CB 1.324 39.306 38.460 -0.796 0.000 1.320 175 Y HN 0.744 nan 8.280 nan 0.000 0.518 176 S N 1.923 117.446 115.700 -0.295 0.000 2.750 176 S HA 0.291 4.761 4.470 -0.000 0.000 0.276 176 S C -0.960 173.705 174.600 0.107 0.000 1.165 176 S CA -0.633 57.534 58.200 -0.055 0.000 1.047 176 S CB 0.993 64.204 63.200 0.017 0.000 1.056 176 S HN 0.378 nan 8.310 nan 0.000 0.481 177 L N 1.973 123.439 121.223 0.406 0.000 2.464 177 L HA 0.679 5.019 4.340 -0.000 0.000 0.224 177 L C 0.391 177.413 176.870 0.253 0.000 1.219 177 L CA 0.451 55.520 54.840 0.382 0.000 0.831 177 L CB 1.303 43.661 42.059 0.499 0.000 1.284 177 L HN 0.744 nan 8.230 nan 0.000 0.522 178 S N 0.489 116.321 115.700 0.220 0.000 2.481 178 S HA 0.308 4.778 4.470 -0.000 0.000 0.262 178 S C -1.072 173.648 174.600 0.201 0.000 1.061 178 S CA -0.362 57.954 58.200 0.194 0.000 1.039 178 S CB 0.558 63.842 63.200 0.139 0.000 1.170 178 S HN 0.766 nan 8.310 nan 0.000 0.437 179 S N 2.733 118.594 115.700 0.267 0.000 2.621 179 S HA 0.947 5.417 4.470 -0.000 0.000 0.302 179 S C -0.832 173.935 174.600 0.278 0.000 1.093 179 S CA -0.123 58.269 58.200 0.320 0.000 1.017 179 S CB 1.691 65.226 63.200 0.559 0.000 1.077 179 S HN 0.765 nan 8.310 nan 0.000 0.517 180 T N 3.361 117.943 114.554 0.046 0.000 2.982 180 T HA 0.413 4.763 4.350 -0.000 0.000 0.321 180 T C -1.394 173.016 174.700 -0.483 0.000 1.229 180 T CA -0.623 61.376 62.100 -0.167 0.000 1.044 180 T CB 1.028 69.852 68.868 -0.072 0.000 1.184 180 T HN 0.464 nan 8.240 nan 0.000 0.477 181 L N 2.506 123.332 121.223 -0.662 0.000 2.332 181 L HA 0.850 5.190 4.340 -0.000 0.000 0.269 181 L C -0.036 176.670 176.870 -0.273 0.000 1.016 181 L CA -0.642 53.843 54.840 -0.591 0.000 0.809 181 L CB 1.961 43.587 42.059 -0.723 0.000 1.280 181 L HN 1.011 nan 8.230 nan 0.000 0.447 182 T N 0.457 114.913 114.554 -0.163 0.000 3.237 182 T HA 0.687 5.037 4.350 -0.000 0.000 0.319 182 T C -1.033 173.659 174.700 -0.014 0.000 1.037 182 T CA -0.655 61.395 62.100 -0.084 0.000 1.048 182 T CB 1.398 70.222 68.868 -0.074 0.000 1.081 182 T HN 0.179 nan 8.240 nan 0.000 0.455 183 L N 1.609 122.846 121.223 0.022 0.000 2.505 183 L HA 0.711 5.050 4.340 -0.000 0.000 0.259 183 L C 0.494 177.408 176.870 0.073 0.000 0.952 183 L CA -1.006 53.883 54.840 0.082 0.000 0.840 183 L CB 1.989 44.159 42.059 0.185 0.000 1.358 183 L HN 0.917 nan 8.230 nan 0.000 0.409 184 S N 0.322 116.064 115.700 0.070 0.000 2.563 184 S HA 0.111 4.581 4.470 -0.000 0.000 0.284 184 S C 1.160 175.815 174.600 0.092 0.000 1.331 184 S CA 0.067 58.302 58.200 0.058 0.000 1.047 184 S CB 0.737 63.966 63.200 0.050 0.000 0.859 184 S HN 0.810 nan 8.310 nan 0.000 0.514 185 K N 2.289 122.733 120.400 0.073 0.000 2.049 185 K HA -0.293 4.026 4.320 -0.000 0.000 0.219 185 K C 2.245 178.933 176.600 0.147 0.000 1.056 185 K CA 1.908 58.259 56.287 0.107 0.000 0.946 185 K CB -1.117 31.423 32.500 0.068 0.000 0.723 185 K HN 0.868 nan 8.250 nan 0.000 0.453 186 A N 0.781 123.658 122.820 0.095 0.000 2.042 186 A HA -0.227 4.093 4.320 -0.000 0.000 0.222 186 A C 1.391 179.026 177.584 0.085 0.000 1.167 186 A CA 2.358 54.440 52.037 0.076 0.000 0.649 186 A CB -0.521 18.508 19.000 0.047 0.000 0.809 186 A HN 0.582 nan 8.150 nan 0.000 0.457 187 D N -3.382 117.093 120.400 0.126 0.000 2.339 187 D HA 0.111 4.751 4.640 -0.000 0.000 0.217 187 D C 1.147 177.607 176.300 0.267 0.000 1.050 187 D CA 0.183 54.272 54.000 0.149 0.000 0.856 187 D CB -0.002 40.890 40.800 0.153 0.000 0.922 187 D HN 0.592 nan 8.370 nan 0.000 0.518 188 Y N 1.147 121.546 120.300 0.166 0.000 2.503 188 Y HA 0.169 4.719 4.550 -0.000 0.000 0.278 188 Y C 0.946 176.999 175.900 0.255 0.000 1.111 188 Y CA 0.859 59.110 58.100 0.251 0.000 1.270 188 Y CB 0.450 38.968 38.460 0.097 0.000 1.063 188 Y HN -0.102 nan 8.280 nan 0.000 0.548 189 E N -0.127 120.109 120.200 0.060 0.000 2.465 189 E HA 0.034 4.384 4.350 -0.000 0.000 0.195 189 E C 1.165 177.717 176.600 -0.080 0.000 1.028 189 E CA -0.079 56.298 56.400 -0.038 0.000 0.899 189 E CB 0.312 30.034 29.700 0.037 0.000 1.032 189 E HN 0.262 nan 8.360 nan 0.000 0.468 190 K N 0.617 120.947 120.400 -0.117 0.000 2.374 190 K HA 0.043 4.363 4.320 -0.000 0.000 0.196 190 K C 0.023 176.230 176.600 -0.654 0.000 1.023 190 K CA 0.327 56.423 56.287 -0.319 0.000 1.103 190 K CB 0.406 32.715 32.500 -0.318 0.000 0.848 190 K HN 0.073 nan 8.250 nan 0.000 0.528 191 H N -1.424 117.585 119.070 -0.101 0.000 2.947 191 H HA 0.211 4.767 4.556 -0.000 0.000 0.290 191 H C -0.619 174.585 175.328 -0.206 0.000 1.430 191 H CA -0.623 55.314 56.048 -0.186 0.000 1.189 191 H CB 1.636 31.208 29.762 -0.315 0.000 1.875 191 H HN -0.169 nan 8.280 nan 0.000 0.568 192 K N 0.326 120.664 120.400 -0.102 0.000 2.618 192 K HA 0.226 4.546 4.320 -0.000 0.000 0.205 192 K C -1.238 175.271 176.600 -0.151 0.000 1.445 192 K CA 0.295 56.511 56.287 -0.119 0.000 1.034 192 K CB 1.107 33.555 32.500 -0.087 0.000 1.209 192 K HN 0.160 nan 8.250 nan 0.000 0.627 193 V N 3.003 122.774 119.914 -0.238 0.000 2.276 193 V HA 0.332 4.452 4.120 -0.000 0.000 0.268 193 V C -1.303 174.656 176.094 -0.226 0.000 1.032 193 V CA -0.647 61.542 62.300 -0.185 0.000 0.810 193 V CB 0.143 31.884 31.823 -0.135 0.000 1.060 193 V HN 0.120 nan 8.190 nan 0.000 0.446 194 Y N 2.647 122.936 120.300 -0.018 0.000 2.477 194 Y HA 0.675 5.225 4.550 -0.000 0.000 0.349 194 Y C 0.642 176.667 175.900 0.209 0.000 0.977 194 Y CA -0.285 57.934 58.100 0.198 0.000 1.214 194 Y CB 1.353 40.091 38.460 0.463 0.000 1.124 194 Y HN 0.609 nan 8.280 nan 0.000 0.521 195 A N 2.600 125.533 122.820 0.189 0.000 2.330 195 A HA 0.501 4.821 4.320 -0.000 0.000 0.313 195 A C -0.969 176.511 177.584 -0.174 0.000 1.124 195 A CA -0.770 51.285 52.037 0.030 0.000 0.774 195 A CB 0.559 19.546 19.000 -0.021 0.000 1.198 195 A HN 0.845 nan 8.150 nan 0.000 0.465 196 c N 2.878 121.249 118.600 -0.383 0.000 2.394 196 c HA 0.600 5.170 4.570 -0.000 0.000 0.362 196 c C 0.357 174.179 174.090 -0.448 0.000 1.268 196 c CA -0.248 55.615 56.329 -0.777 0.000 1.828 196 c CB -0.683 41.306 42.510 -0.867 0.000 2.442 196 c HN 0.904 nan 8.230 nan 0.000 0.549 197 E N 3.960 123.917 120.200 -0.405 0.000 2.259 197 E HA 0.584 4.934 4.350 -0.000 0.000 0.281 197 E C -0.934 175.543 176.600 -0.205 0.000 1.027 197 E CA -0.150 56.113 56.400 -0.228 0.000 0.838 197 E CB 1.112 30.725 29.700 -0.145 0.000 1.066 197 E HN 0.610 nan 8.360 nan 0.000 0.401 198 V N 3.987 123.805 119.914 -0.160 0.000 2.680 198 V HA 0.587 4.707 4.120 -0.000 0.000 0.309 198 V C -0.196 175.838 176.094 -0.101 0.000 1.052 198 V CA -0.748 61.466 62.300 -0.143 0.000 0.908 198 V CB 2.262 33.985 31.823 -0.166 0.000 1.001 198 V HN 0.808 nan 8.190 nan 0.000 0.431 199 T N 2.389 116.893 114.554 -0.083 0.000 2.906 199 T HA 0.755 5.105 4.350 -0.000 0.000 0.295 199 T C -1.533 173.174 174.700 0.012 0.000 1.061 199 T CA -0.528 61.549 62.100 -0.038 0.000 1.000 199 T CB 1.774 70.623 68.868 -0.033 0.000 1.103 199 T HN 0.894 nan 8.240 nan 0.000 0.486 200 H N 0.513 119.513 119.070 -0.115 0.000 3.060 200 H HA 0.356 4.912 4.556 -0.000 0.000 0.330 200 H C -0.351 174.939 175.328 -0.063 0.000 1.305 200 H CA -0.473 55.502 56.048 -0.122 0.000 1.209 200 H CB 1.759 31.425 29.762 -0.159 0.000 1.913 200 H HN 0.462 nan 8.280 nan 0.000 0.534 201 Q N 2.022 121.478 119.800 -0.573 0.000 2.373 201 Q HA 0.271 4.610 4.340 -0.000 0.000 0.206 201 Q C 0.290 176.104 176.000 -0.309 0.000 0.942 201 Q CA 1.001 56.591 55.803 -0.355 0.000 0.953 201 Q CB 0.056 28.616 28.738 -0.296 0.000 1.022 201 Q HN 0.702 nan 8.270 nan 0.000 0.502 202 G N -0.142 108.498 108.800 -0.267 0.000 4.552 202 G HA2 0.396 4.356 3.960 -0.000 0.000 0.281 202 G HA3 0.396 4.356 3.960 -0.000 0.000 0.281 202 G C -0.934 174.064 174.900 0.162 0.000 1.037 202 G CA -0.288 44.849 45.100 0.061 0.000 0.806 202 G HN 0.205 nan 8.290 nan 0.000 0.495 203 L N 0.887 122.159 121.223 0.082 0.000 2.455 203 L HA 0.308 4.648 4.340 -0.000 0.000 0.264 203 L C 1.502 178.378 176.870 0.011 0.000 0.968 203 L CA -0.818 54.053 54.840 0.053 0.000 0.827 203 L CB 2.283 44.375 42.059 0.055 0.000 1.317 203 L HN 0.175 nan 8.230 nan 0.000 0.407 204 S N 0.088 115.789 115.700 0.001 0.000 2.371 204 S HA -0.031 4.439 4.470 -0.000 0.000 0.224 204 S C 0.792 175.383 174.600 -0.015 0.000 1.029 204 S CA 0.523 58.717 58.200 -0.009 0.000 0.978 204 S CB 0.127 63.321 63.200 -0.010 0.000 0.833 204 S HN 0.515 nan 8.310 nan 0.000 0.466 205 S N 2.038 117.727 115.700 -0.018 0.000 2.672 205 S HA 0.576 5.046 4.470 -0.000 0.000 0.291 205 S C -3.176 171.404 174.600 -0.033 0.000 1.145 205 S CA -1.553 56.632 58.200 -0.026 0.000 1.013 205 S CB 0.890 64.072 63.200 -0.029 0.000 1.017 205 S HN 0.059 nan 8.310 nan 0.000 0.487 206 P HA 0.021 nan 4.420 nan 0.000 0.255 206 P C -0.753 176.506 177.300 -0.068 0.000 1.173 206 P CA -0.015 63.055 63.100 -0.050 0.000 0.780 206 P CB 0.182 31.852 31.700 -0.050 0.000 0.758 207 V N 4.568 124.431 119.914 -0.084 0.000 2.637 207 V HA 0.138 4.258 4.120 -0.000 0.000 0.296 207 V C 0.766 176.788 176.094 -0.121 0.000 1.046 207 V CA 0.591 62.829 62.300 -0.103 0.000 1.066 207 V CB 0.717 32.466 31.823 -0.123 0.000 0.968 207 V HN 0.506 nan 8.190 nan 0.000 0.483 208 T N 5.235 119.720 114.554 -0.116 0.000 2.879 208 T HA 0.558 4.908 4.350 -0.000 0.000 0.290 208 T C -0.406 174.222 174.700 -0.120 0.000 0.993 208 T CA -0.757 61.268 62.100 -0.125 0.000 0.975 208 T CB 1.677 70.484 68.868 -0.102 0.000 0.981 208 T HN 0.554 nan 8.240 nan 0.000 0.439 209 K N 1.539 121.856 120.400 -0.139 0.000 2.306 209 K HA 0.923 5.243 4.320 -0.000 0.000 0.236 209 K C -0.319 176.252 176.600 -0.049 0.000 1.013 209 K CA -0.556 55.667 56.287 -0.106 0.000 0.857 209 K CB 1.769 34.183 32.500 -0.144 0.000 1.214 209 K HN 0.804 nan 8.250 nan 0.000 0.449 210 S N -0.716 115.010 115.700 0.044 0.000 2.671 210 S HA 0.729 5.199 4.470 -0.000 0.000 0.270 210 S C -1.654 173.152 174.600 0.343 0.000 1.166 210 S CA -1.133 57.188 58.200 0.202 0.000 0.868 210 S CB 0.454 63.728 63.200 0.125 0.000 1.190 210 S HN 0.650 nan 8.310 nan 0.000 0.494 211 F N -0.570 119.437 119.950 0.096 0.000 2.678 211 F HA 0.678 5.205 4.527 -0.000 0.000 0.308 211 F C -1.515 174.362 175.800 0.128 0.000 1.118 211 F CA -1.111 56.947 58.000 0.096 0.000 0.959 211 F CB 1.111 40.175 39.000 0.106 0.000 1.305 211 F HN 0.522 nan 8.300 nan 0.000 0.443 212 N N 2.653 121.292 118.700 -0.101 0.000 2.422 212 N HA 0.201 4.941 4.740 -0.000 0.000 0.264 212 N C -0.779 174.587 175.510 -0.241 0.000 1.063 212 N CA -0.622 52.317 53.050 -0.185 0.000 0.959 212 N CB 1.443 39.904 38.487 -0.042 0.000 1.087 212 N HN 0.727 nan 8.380 nan 0.000 0.483 213 R N 0.976 121.278 120.500 -0.330 0.000 2.413 213 R HA 0.303 4.643 4.340 -0.000 0.000 0.333 213 R C 0.769 177.081 176.300 0.021 0.000 1.074 213 R CA -0.077 55.931 56.100 -0.154 0.000 0.982 213 R CB -0.555 29.637 30.300 -0.179 0.000 0.981 213 R HN 0.668 nan 8.270 nan 0.000 0.452 214 G N 1.192 110.060 108.800 0.113 0.000 2.132 214 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.234 214 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.234 214 G C -0.121 174.823 174.900 0.073 0.000 0.989 214 G CA 0.294 45.456 45.100 0.103 0.000 0.676 214 G HN 0.693 nan 8.290 nan 0.000 0.522 215 E N 0.000 120.244 120.200 0.074 0.000 2.725 215 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 215 E CA 0.000 56.435 56.400 0.058 0.000 0.976 215 E CB 0.000 29.719 29.700 0.032 0.000 0.812 215 E HN 0.000 nan 8.360 nan 0.000 0.440