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 2af6_1_H DATA FIRST_RESID 3 DATA SEQUENCE ETAPLRVQLI AKTDFLAPPD VPWTTDADGG PALVEFAGRA CYQSWSKPNP DATA SEQUENCE KTATNAGYLR HIXDVGHFSV LEHASVSFYI TGISRSCTHE LIRHRHFSYS DATA SEQUENCE QLSQRYVPEK DSRVVVPPGX EDDADLRHIL TEAADAARAT YSELLAKLEA DATA SEQUENCE KFADQPNAIL RRKQARQAAR AVXPNATETR IVVTGNYRAW RHFIAXRASE DATA SEQUENCE HADVEIRRLA IECLRQLAAV APAVFADFEV TTLADGTEVA TSP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.591 176.600 -0.015 0.000 1.382 3 E CA 0.000 56.394 56.400 -0.010 0.000 0.976 3 E CB 0.000 29.694 29.700 -0.010 0.000 0.812 4 T N 0.594 115.140 114.554 -0.012 0.000 2.912 4 T HA 0.923 5.273 4.350 -0.000 0.000 0.288 4 T C -0.409 174.280 174.700 -0.017 0.000 1.030 4 T CA -0.551 61.539 62.100 -0.016 0.000 1.020 4 T CB 1.832 70.693 68.868 -0.013 0.000 1.056 4 T HN 0.540 nan 8.240 nan 0.000 0.480 5 A N 3.286 126.093 122.820 -0.023 0.000 2.303 5 A HA 0.804 5.124 4.320 -0.000 0.000 0.320 5 A C -2.551 175.016 177.584 -0.029 0.000 1.192 5 A CA -1.824 50.197 52.037 -0.026 0.000 0.821 5 A CB 0.513 19.493 19.000 -0.033 0.000 1.188 5 A HN 0.769 nan 8.150 nan 0.000 0.492 6 P HA 0.343 nan 4.420 nan 0.000 0.281 6 P C -0.381 176.893 177.300 -0.043 0.000 1.249 6 P CA -0.567 62.515 63.100 -0.031 0.000 0.810 6 P CB 0.916 32.601 31.700 -0.025 0.000 1.008 7 L N 2.486 123.681 121.223 -0.046 0.000 2.499 7 L HA 0.182 4.522 4.340 -0.000 0.000 0.273 7 L C 0.399 177.230 176.870 -0.065 0.000 1.195 7 L CA 0.745 55.548 54.840 -0.060 0.000 0.882 7 L CB -0.393 41.630 42.059 -0.059 0.000 1.133 7 L HN 0.462 nan 8.230 nan 0.000 0.483 8 R N 3.667 124.117 120.500 -0.083 0.000 2.538 8 R HA 0.705 5.045 4.340 -0.000 0.000 0.292 8 R C -2.052 174.189 176.300 -0.098 0.000 1.008 8 R CA -0.655 55.399 56.100 -0.077 0.000 0.896 8 R CB 1.633 31.897 30.300 -0.060 0.000 1.187 8 R HN 0.513 nan 8.270 nan 0.000 0.440 9 V N 4.752 124.613 119.914 -0.088 0.000 2.444 9 V HA 0.403 4.523 4.120 -0.000 0.000 0.294 9 V C -0.740 175.360 176.094 0.010 0.000 1.022 9 V CA -0.656 61.579 62.300 -0.108 0.000 0.850 9 V CB 1.740 33.403 31.823 -0.267 0.000 0.992 9 V HN 0.772 nan 8.190 nan 0.000 0.426 10 Q N 3.865 123.755 119.800 0.149 0.000 2.310 10 Q HA 0.536 4.876 4.340 -0.000 0.000 0.270 10 Q C -0.941 175.261 176.000 0.336 0.000 1.025 10 Q CA -0.644 55.287 55.803 0.214 0.000 0.772 10 Q CB 3.176 32.030 28.738 0.192 0.000 1.253 10 Q HN 0.683 nan 8.270 nan 0.000 0.450 11 L N 5.120 126.502 121.223 0.265 0.000 2.369 11 L HA 0.226 4.566 4.340 -0.000 0.000 0.279 11 L C 0.614 177.473 176.870 -0.018 0.000 1.108 11 L CA 0.232 55.090 54.840 0.030 0.000 0.852 11 L CB 0.332 42.364 42.059 -0.045 0.000 1.169 11 L HN 0.803 nan 8.230 nan 0.000 0.452 12 I N 2.048 122.582 120.570 -0.061 0.000 4.139 12 I HA 0.561 4.731 4.170 -0.000 0.000 0.320 12 I C 0.415 176.502 176.117 -0.049 0.000 1.290 12 I CA -0.057 61.230 61.300 -0.023 0.000 1.253 12 I CB 0.498 38.508 38.000 0.017 0.000 1.122 12 I HN 0.520 nan 8.210 nan 0.000 0.421 13 A N 1.896 124.661 122.820 -0.091 0.000 2.574 13 A HA 0.794 5.114 4.320 -0.000 0.000 0.297 13 A C -1.012 176.526 177.584 -0.077 0.000 1.062 13 A CA -0.599 51.402 52.037 -0.060 0.000 0.686 13 A CB 1.557 20.539 19.000 -0.029 0.000 1.285 13 A HN 0.371 nan 8.150 nan 0.000 0.403 14 K N -0.060 120.323 120.400 -0.028 0.000 2.548 14 K HA 0.676 4.996 4.320 -0.000 0.000 0.282 14 K C -0.964 175.657 176.600 0.034 0.000 1.006 14 K CA -0.675 55.614 56.287 0.003 0.000 0.892 14 K CB 1.184 33.689 32.500 0.009 0.000 1.499 14 K HN 0.404 nan 8.250 nan 0.000 0.433 15 T N 1.465 116.051 114.554 0.053 0.000 2.916 15 T HA 0.022 4.372 4.350 -0.000 0.000 0.303 15 T C -0.720 174.037 174.700 0.095 0.000 1.025 15 T CA 0.490 62.630 62.100 0.065 0.000 1.142 15 T CB 0.362 69.260 68.868 0.049 0.000 0.947 15 T HN 0.530 nan 8.240 nan 0.000 0.544 16 D N 1.633 122.090 120.400 0.095 0.000 2.256 16 D HA 0.396 5.036 4.640 -0.000 0.000 0.240 16 D C -1.257 175.140 176.300 0.162 0.000 1.062 16 D CA -0.682 53.382 54.000 0.106 0.000 0.832 16 D CB 0.518 41.350 40.800 0.054 0.000 1.135 16 D HN 0.280 nan 8.370 nan 0.000 0.484 17 F N 4.155 124.113 119.950 0.014 0.000 2.469 17 F HA 0.560 5.087 4.527 -0.000 0.000 0.332 17 F C -1.579 174.210 175.800 -0.018 0.000 1.103 17 F CA -1.042 56.958 58.000 0.001 0.000 0.979 17 F CB 1.004 40.029 39.000 0.042 0.000 1.137 17 F HN 0.216 nan 8.300 nan 0.000 0.463 18 L N 6.597 127.304 121.223 -0.860 0.000 2.401 18 L HA 0.563 4.903 4.340 -0.000 0.000 0.263 18 L C 0.008 176.237 176.870 -1.068 0.000 1.004 18 L CA -0.653 53.742 54.840 -0.743 0.000 0.881 18 L CB 0.998 42.831 42.059 -0.376 0.000 1.219 18 L HN 0.768 nan 8.230 nan 0.000 0.441 19 A N 3.964 126.148 122.820 -1.060 0.000 2.546 19 A HA 0.480 4.800 4.320 -0.000 0.000 0.243 19 A C -2.047 175.320 177.584 -0.361 0.000 1.063 19 A CA -0.585 51.087 52.037 -0.608 0.000 0.757 19 A CB -0.677 18.294 19.000 -0.048 0.000 0.991 19 A HN 0.468 nan 8.150 nan 0.000 0.503 20 P HA 0.229 nan 4.420 nan 0.000 0.271 20 P C -2.038 175.194 177.300 -0.114 0.000 1.226 20 P CA -1.215 61.763 63.100 -0.203 0.000 0.765 20 P CB 0.306 31.901 31.700 -0.176 0.000 0.835 21 P HA -0.160 nan 4.420 nan 0.000 0.216 21 P C 0.355 177.622 177.300 -0.055 0.000 1.150 21 P CA 1.516 64.574 63.100 -0.070 0.000 0.843 21 P CB 0.051 31.712 31.700 -0.066 0.000 0.787 22 D N -1.048 119.314 120.400 -0.062 0.000 2.370 22 D HA 0.080 4.720 4.640 -0.000 0.000 0.230 22 D C -0.119 176.126 176.300 -0.093 0.000 1.143 22 D CA 0.235 54.200 54.000 -0.058 0.000 0.834 22 D CB 0.326 41.099 40.800 -0.045 0.000 0.944 22 D HN 0.057 nan 8.370 nan 0.000 0.504 23 V N 3.044 122.882 119.914 -0.127 0.000 2.370 23 V HA 0.199 4.319 4.120 -0.000 0.000 0.283 23 V C -1.948 174.064 176.094 -0.137 0.000 1.023 23 V CA -1.455 60.678 62.300 -0.278 0.000 0.857 23 V CB 2.009 33.533 31.823 -0.498 0.000 0.985 23 V HN -0.050 nan 8.190 nan 0.000 0.443 24 P HA 0.111 nan 4.420 nan 0.000 0.230 24 P C -0.896 176.539 177.300 0.225 0.000 1.791 24 P CA 0.137 63.275 63.100 0.063 0.000 1.020 24 P CB -0.293 31.458 31.700 0.086 0.000 1.977 25 W N 2.492 123.790 121.300 -0.003 0.000 3.274 25 W HA 0.493 5.153 4.660 -0.000 0.000 0.327 25 W C -1.302 175.275 176.519 0.097 0.000 1.172 25 W CA -0.171 57.240 57.345 0.111 0.000 1.217 25 W CB 1.798 31.405 29.460 0.246 0.000 1.376 25 W HN 0.073 nan 8.180 nan 0.000 0.507 26 T N 1.553 115.679 114.554 -0.713 0.000 2.883 26 T HA 0.915 5.265 4.350 -0.000 0.000 0.296 26 T C -0.722 173.301 174.700 -1.128 0.000 1.117 26 T CA -0.595 60.958 62.100 -0.912 0.000 1.006 26 T CB 1.964 70.603 68.868 -0.381 0.000 1.191 26 T HN 0.486 nan 8.240 nan 0.000 0.508 27 T N -0.086 113.978 114.554 -0.817 0.000 2.812 27 T HA 0.440 4.790 4.350 -0.000 0.000 0.294 27 T C -0.299 174.291 174.700 -0.183 0.000 1.159 27 T CA -0.746 61.099 62.100 -0.426 0.000 1.008 27 T CB 1.621 70.337 68.868 -0.253 0.000 1.289 27 T HN 0.662 nan 8.240 nan 0.000 0.514 28 D N 0.283 120.639 120.400 -0.072 0.000 2.346 28 D HA 0.483 5.123 4.640 -0.000 0.000 0.248 28 D C 0.129 176.442 176.300 0.021 0.000 1.173 28 D CA 0.238 54.228 54.000 -0.016 0.000 0.878 28 D CB -0.339 40.470 40.800 0.015 0.000 0.919 28 D HN 0.833 nan 8.370 nan 0.000 0.513 29 A N -0.057 122.780 122.820 0.029 0.000 2.540 29 A HA 0.553 4.872 4.320 -0.000 0.000 0.291 29 A C -1.564 176.083 177.584 0.105 0.000 1.083 29 A CA -0.712 51.369 52.037 0.073 0.000 0.650 29 A CB 1.061 20.122 19.000 0.100 0.000 1.292 29 A HN 0.197 nan 8.150 nan 0.000 0.435 30 D N -1.403 119.076 120.400 0.132 0.000 2.744 30 D HA 0.691 5.331 4.640 -0.000 0.000 0.304 30 D C 0.703 177.116 176.300 0.188 0.000 1.179 30 D CA 0.542 54.660 54.000 0.198 0.000 1.024 30 D CB 0.594 41.495 40.800 0.168 0.000 1.453 30 D HN 2.130 nan 8.370 nan 0.000 0.529 31 G N -0.744 108.203 108.800 0.244 0.000 2.566 31 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.280 31 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.280 31 G C 1.044 176.029 174.900 0.142 0.000 1.225 31 G CA 1.412 46.634 45.100 0.204 0.000 0.966 31 G HN 1.237 nan 8.290 nan 0.000 0.560 32 G N 0.662 109.561 108.800 0.165 0.000 2.459 32 G HA2 0.057 4.017 3.960 -0.000 0.000 0.217 32 G HA3 0.057 4.017 3.960 -0.000 0.000 0.217 32 G C 0.185 175.204 174.900 0.200 0.000 1.183 32 G CA 2.289 47.479 45.100 0.150 0.000 0.776 32 G HN 0.690 nan 8.290 nan 0.000 0.552 33 P HA -0.050 nan 4.420 nan 0.000 0.216 33 P C 2.151 179.528 177.300 0.127 0.000 1.150 33 P CA 2.007 65.256 63.100 0.247 0.000 0.837 33 P CB -0.123 31.704 31.700 0.212 0.000 0.786 34 A N -0.706 122.127 122.820 0.023 0.000 1.898 34 A HA -0.156 4.164 4.320 -0.000 0.000 0.216 34 A C 2.107 179.396 177.584 -0.492 0.000 1.181 34 A CA 1.323 53.307 52.037 -0.088 0.000 0.620 34 A CB -1.643 17.330 19.000 -0.044 0.000 0.819 34 A HN 0.160 nan 8.150 nan 0.000 0.442 35 L N 0.097 120.868 121.223 -0.753 0.000 2.042 35 L HA -0.120 4.220 4.340 -0.000 0.000 0.210 35 L C 2.332 179.112 176.870 -0.149 0.000 1.076 35 L CA 1.998 56.435 54.840 -0.671 0.000 0.749 35 L CB -0.610 41.286 42.059 -0.270 0.000 0.893 35 L HN 0.146 nan 8.230 nan 0.000 0.432 36 V N -0.004 119.915 119.914 0.008 0.000 2.295 36 V HA -0.309 3.811 4.120 -0.000 0.000 0.246 36 V C 2.605 178.795 176.094 0.161 0.000 1.049 36 V CA 2.023 64.410 62.300 0.146 0.000 1.024 36 V CB -0.751 31.211 31.823 0.231 0.000 0.648 36 V HN 0.647 nan 8.190 nan 0.000 0.447 37 E N -0.202 120.099 120.200 0.168 0.000 2.058 37 E HA -0.301 4.049 4.350 -0.000 0.000 0.194 37 E C 2.132 178.656 176.600 -0.126 0.000 0.997 37 E CA 1.938 58.413 56.400 0.126 0.000 0.801 37 E CB -0.280 29.538 29.700 0.197 0.000 0.746 37 E HN 0.574 nan 8.360 nan 0.000 0.450 38 F N 1.077 120.826 119.950 -0.336 0.000 2.095 38 F HA -0.179 4.348 4.527 -0.000 0.000 0.298 38 F C 2.143 177.808 175.800 -0.226 0.000 1.104 38 F CA 1.811 59.489 58.000 -0.537 0.000 1.232 38 F CB -0.463 38.245 39.000 -0.485 0.000 0.987 38 F HN 0.114 nan 8.300 nan 0.000 0.475 39 A N 0.351 123.180 122.820 0.016 0.000 1.908 39 A HA -0.077 4.243 4.320 -0.000 0.000 0.218 39 A C 2.456 179.993 177.584 -0.078 0.000 1.181 39 A CA 1.742 53.739 52.037 -0.066 0.000 0.627 39 A CB -1.833 17.090 19.000 -0.128 0.000 0.818 39 A HN 0.538 nan 8.150 nan 0.000 0.445 40 G N -0.715 108.100 108.800 0.024 0.000 2.402 40 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.216 40 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.216 40 G C 1.750 176.682 174.900 0.053 0.000 1.162 40 G CA 0.769 45.963 45.100 0.156 0.000 0.777 40 G HN 0.556 nan 8.290 nan 0.000 0.539 41 R N 0.467 120.801 120.500 -0.276 0.000 2.148 41 R HA 0.103 4.442 4.340 -0.000 0.000 0.227 41 R C 2.935 178.674 176.300 -0.937 0.000 1.103 41 R CA 0.819 56.548 56.100 -0.619 0.000 0.983 41 R CB -0.278 29.443 30.300 -0.965 0.000 0.874 41 R HN 0.346 nan 8.270 nan 0.000 0.451 42 A N 0.831 123.169 122.820 -0.803 0.000 1.972 42 A HA -0.175 4.145 4.320 -0.000 0.000 0.219 42 A C 2.332 179.716 177.584 -0.332 0.000 1.169 42 A CA 1.348 53.067 52.037 -0.530 0.000 0.635 42 A CB -0.692 18.134 19.000 -0.290 0.000 0.810 42 A HN 0.437 nan 8.150 nan 0.000 0.446 43 C N -2.472 116.660 119.300 -0.280 0.000 2.425 43 C HA -0.087 4.373 4.460 -0.000 0.000 0.277 43 C C 2.186 176.910 174.990 -0.443 0.000 1.280 43 C CA 0.855 59.673 59.018 -0.333 0.000 1.744 43 C CB -1.640 25.867 27.740 -0.388 0.000 1.989 43 C HN 0.722 nan 8.230 nan 0.000 0.491 44 Y N -0.633 119.494 120.300 -0.289 0.000 2.449 44 Y HA 0.113 4.663 4.550 -0.000 0.000 0.254 44 Y C 1.199 176.873 175.900 -0.377 0.000 1.140 44 Y CA 0.015 57.953 58.100 -0.270 0.000 1.272 44 Y CB -0.242 38.084 38.460 -0.223 0.000 1.114 44 Y HN 0.192 nan 8.280 nan 0.000 0.525 45 Q N 0.333 119.848 119.800 -0.475 0.000 2.435 45 Q HA -0.200 4.140 4.340 -0.000 0.000 0.286 45 Q C 0.257 175.751 176.000 -0.843 0.000 1.229 45 Q CA 1.133 56.464 55.803 -0.787 0.000 0.884 45 Q CB -2.276 26.303 28.738 -0.265 0.000 1.245 45 Q HN 0.522 nan 8.270 nan 0.000 0.488 46 S N -2.462 112.754 115.700 -0.806 0.000 3.812 46 S HA 0.265 4.735 4.470 -0.000 0.000 0.195 46 S C 0.807 175.178 174.600 -0.383 0.000 1.460 46 S CA -0.791 57.143 58.200 -0.443 0.000 1.052 46 S CB -0.519 62.510 63.200 -0.286 0.000 1.385 46 S HN 0.417 nan 8.310 nan 0.000 0.490 47 W N 2.168 123.453 121.300 -0.025 0.000 2.381 47 W HA -0.016 4.644 4.660 -0.000 0.000 0.301 47 W C 1.568 178.183 176.519 0.160 0.000 1.205 47 W CA 0.209 57.590 57.345 0.060 0.000 1.285 47 W CB -0.410 29.095 29.460 0.075 0.000 1.133 47 W HN 0.607 nan 8.180 nan 0.000 0.521 48 S N 1.360 117.232 115.700 0.287 0.000 2.585 48 S HA 0.214 4.684 4.470 -0.000 0.000 0.273 48 S C -0.161 174.514 174.600 0.126 0.000 1.339 48 S CA -0.508 57.801 58.200 0.182 0.000 1.028 48 S CB 0.930 64.200 63.200 0.116 0.000 0.906 48 S HN 0.123 nan 8.310 nan 0.000 0.528 49 K N 2.504 122.963 120.400 0.099 0.000 2.360 49 K HA 0.269 4.589 4.320 -0.000 0.000 0.235 49 K C -1.660 174.955 176.600 0.025 0.000 1.077 49 K CA -1.865 54.459 56.287 0.062 0.000 1.035 49 K CB 0.774 33.319 32.500 0.075 0.000 1.623 49 K HN 0.546 nan 8.250 nan 0.000 0.462 50 P HA -0.190 nan 4.420 nan 0.000 0.215 50 P C -0.014 177.275 177.300 -0.018 0.000 1.153 50 P CA 1.144 64.239 63.100 -0.009 0.000 0.853 50 P CB 0.151 31.837 31.700 -0.025 0.000 0.788 51 N N 0.194 118.875 118.700 -0.033 0.000 2.437 51 N HA 0.124 4.863 4.740 -0.000 0.000 0.243 51 N C -1.855 173.640 175.510 -0.025 0.000 1.041 51 N CA -2.328 50.696 53.050 -0.043 0.000 0.940 51 N CB 0.946 39.381 38.487 -0.086 0.000 1.133 51 N HN -0.178 nan 8.380 nan 0.000 0.506 52 P HA -0.156 nan 4.420 nan 0.000 0.217 52 P C 1.193 178.492 177.300 -0.002 0.000 1.148 52 P CA 1.880 64.978 63.100 -0.003 0.000 0.828 52 P CB 0.257 31.955 31.700 -0.004 0.000 0.783 53 K N -0.385 120.004 120.400 -0.018 0.000 2.097 53 K HA -0.117 4.203 4.320 -0.000 0.000 0.206 53 K C 1.804 178.400 176.600 -0.007 0.000 1.049 53 K CA 2.169 58.446 56.287 -0.018 0.000 0.933 53 K CB -2.110 30.368 32.500 -0.038 0.000 0.717 53 K HN 0.466 nan 8.250 nan 0.000 0.442 54 T N -3.547 110.997 114.554 -0.015 0.000 3.145 54 T HA 0.573 4.923 4.350 -0.000 0.000 0.255 54 T C 1.637 176.415 174.700 0.130 0.000 1.039 54 T CA 0.480 62.611 62.100 0.051 0.000 0.928 54 T CB 0.584 69.443 68.868 -0.015 0.000 1.029 54 T HN 0.338 nan 8.240 nan 0.000 0.554 55 A N 1.725 124.588 122.820 0.071 0.000 2.238 55 A HA 0.359 4.679 4.320 -0.000 0.000 0.208 55 A C 1.386 179.011 177.584 0.068 0.000 1.177 55 A CA 0.321 52.397 52.037 0.066 0.000 0.804 55 A CB -0.637 18.385 19.000 0.036 0.000 0.823 55 A HN 0.679 nan 8.150 nan 0.000 0.482 56 T N -4.458 110.148 114.554 0.087 0.000 2.952 56 T HA 0.357 4.707 4.350 -0.000 0.000 0.286 56 T C 0.696 175.480 174.700 0.140 0.000 1.024 56 T CA -0.132 62.019 62.100 0.085 0.000 1.029 56 T CB 1.275 70.183 68.868 0.067 0.000 1.094 56 T HN 0.134 nan 8.240 nan 0.000 0.515 57 N N 0.855 119.633 118.700 0.130 0.000 2.106 57 N HA -0.056 4.684 4.740 -0.000 0.000 0.188 57 N C 2.154 177.774 175.510 0.183 0.000 1.029 57 N CA 1.720 54.878 53.050 0.179 0.000 0.848 57 N CB -0.573 38.004 38.487 0.150 0.000 1.007 57 N HN 0.775 nan 8.380 nan 0.000 0.423 58 A N -0.322 122.576 122.820 0.130 0.000 1.933 58 A HA 0.024 4.344 4.320 -0.000 0.000 0.218 58 A C 2.286 179.933 177.584 0.105 0.000 1.175 58 A CA 1.767 53.869 52.037 0.109 0.000 0.628 58 A CB -1.438 17.610 19.000 0.080 0.000 0.814 58 A HN 0.474 nan 8.150 nan 0.000 0.444 59 G N -1.960 106.905 108.800 0.109 0.000 2.402 59 G HA2 -0.241 3.718 3.960 -0.000 0.000 0.216 59 G HA3 -0.241 3.718 3.960 -0.000 0.000 0.216 59 G C 1.556 176.529 174.900 0.121 0.000 1.162 59 G CA 1.189 46.346 45.100 0.095 0.000 0.777 59 G HN 0.544 nan 8.290 nan 0.000 0.539 60 Y N 1.142 121.476 120.300 0.057 0.000 2.181 60 Y HA -0.020 4.529 4.550 -0.000 0.000 0.288 60 Y C 2.645 178.597 175.900 0.088 0.000 1.146 60 Y CA 1.297 59.437 58.100 0.066 0.000 1.164 60 Y CB -0.141 38.368 38.460 0.081 0.000 0.982 60 Y HN 0.087 nan 8.280 nan 0.000 0.515 61 L N -0.505 120.821 121.223 0.172 0.000 2.046 61 L HA -0.246 4.094 4.340 -0.000 0.000 0.208 61 L C 2.946 179.805 176.870 -0.019 0.000 1.077 61 L CA 1.568 56.458 54.840 0.083 0.000 0.747 61 L CB -1.134 41.002 42.059 0.129 0.000 0.896 61 L HN 0.208 nan 8.230 nan 0.000 0.432 62 R N -0.504 119.999 120.500 0.003 0.000 2.091 62 R HA -0.243 4.097 4.340 -0.000 0.000 0.238 62 R C 2.102 178.358 176.300 -0.073 0.000 1.136 62 R CA 1.953 58.038 56.100 -0.024 0.000 0.959 62 R CB -2.074 28.230 30.300 0.008 0.000 0.856 62 R HN 0.546 nan 8.270 nan 0.000 0.437 63 H N -0.036 118.925 119.070 -0.183 0.000 2.387 63 H HA 0.111 4.667 4.556 -0.000 0.000 0.299 63 H C 0.805 175.939 175.328 -0.323 0.000 1.090 63 H CA 1.098 56.995 56.048 -0.251 0.000 1.332 63 H CB -0.176 29.403 29.762 -0.304 0.000 1.386 63 H HN 0.434 nan 8.280 nan 0.000 0.516 67 V N 0.862 120.523 119.914 -0.423 0.000 3.649 67 V HA 0.405 4.525 4.120 -0.000 0.000 0.275 67 V C 1.173 177.074 176.094 -0.322 0.000 1.281 67 V CA 1.612 63.697 62.300 -0.360 0.000 1.143 67 V CB -0.182 31.372 31.823 -0.449 0.000 0.892 67 V HN 0.530 nan 8.190 nan 0.000 0.441 68 G N 0.030 108.537 108.800 -0.488 0.000 2.246 68 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.273 68 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.273 68 G C 0.113 174.669 174.900 -0.574 0.000 1.055 68 G CA 0.686 45.410 45.100 -0.626 0.000 0.851 68 G HN 1.508 nan 8.290 nan 0.000 0.500 69 H N -1.113 117.601 119.070 -0.593 0.000 2.640 69 H HA 0.638 5.194 4.556 -0.000 0.000 0.220 69 H C 1.195 176.346 175.328 -0.294 0.000 1.852 69 H CA -0.092 55.771 56.048 -0.310 0.000 1.275 69 H CB -0.465 29.186 29.762 -0.186 0.000 1.675 69 H HN 0.459 nan 8.280 nan 0.000 0.523 70 F N 0.781 120.714 119.950 -0.028 0.000 2.502 70 F HA -0.145 4.382 4.527 -0.000 0.000 0.298 70 F C 2.685 178.474 175.800 -0.019 0.000 1.111 70 F CA 1.232 59.222 58.000 -0.017 0.000 1.445 70 F CB 0.317 39.305 39.000 -0.020 0.000 1.081 70 F HN 0.626 nan 8.300 nan 0.000 0.558 71 S N -0.408 115.351 115.700 0.098 0.000 2.447 71 S HA -0.120 4.349 4.470 -0.000 0.000 0.233 71 S C 1.881 176.479 174.600 -0.003 0.000 1.006 71 S CA 1.136 59.347 58.200 0.018 0.000 0.957 71 S CB -1.020 62.173 63.200 -0.012 0.000 0.773 71 S HN 0.184 nan 8.310 nan 0.000 0.507 72 V N 2.006 121.959 119.914 0.065 0.000 2.626 72 V HA -0.029 4.090 4.120 -0.000 0.000 0.252 72 V C 2.322 178.524 176.094 0.180 0.000 1.067 72 V CA 1.316 63.713 62.300 0.161 0.000 1.081 72 V CB -0.928 30.987 31.823 0.152 0.000 0.686 72 V HN 0.513 nan 8.190 nan 0.000 0.468 73 L N -0.199 121.115 121.223 0.151 0.000 2.362 73 L HA -0.108 4.232 4.340 -0.000 0.000 0.219 73 L C 2.343 179.276 176.870 0.105 0.000 1.134 73 L CA 1.106 56.073 54.840 0.211 0.000 0.807 73 L CB -0.656 41.578 42.059 0.290 0.000 0.927 73 L HN 0.402 nan 8.230 nan 0.000 0.447 74 E N -0.765 119.414 120.200 -0.035 0.000 2.338 74 E HA -0.168 4.182 4.350 -0.000 0.000 0.197 74 E C 1.843 178.332 176.600 -0.185 0.000 1.007 74 E CA 0.484 56.801 56.400 -0.138 0.000 0.849 74 E CB -0.027 29.532 29.700 -0.235 0.000 0.774 74 E HN 0.589 nan 8.360 nan 0.000 0.506 75 H N 0.277 119.340 119.070 -0.011 0.000 2.423 75 H HA 0.090 4.645 4.556 -0.000 0.000 0.297 75 H C 0.792 176.069 175.328 -0.085 0.000 1.075 75 H CA 0.954 56.991 56.048 -0.019 0.000 1.342 75 H CB 0.044 29.820 29.762 0.023 0.000 1.395 75 H HN 0.061 nan 8.280 nan 0.000 0.530 76 A N 1.283 124.019 122.820 -0.140 0.000 2.306 76 A HA 0.508 4.828 4.320 -0.000 0.000 0.314 76 A C 0.215 177.560 177.584 -0.398 0.000 1.164 76 A CA -0.128 51.681 52.037 -0.380 0.000 0.822 76 A CB 0.876 19.366 19.000 -0.851 0.000 1.130 76 A HN 0.326 nan 8.150 nan 0.000 0.496 77 S N 0.169 115.766 115.700 -0.172 0.000 2.627 77 S HA 0.832 5.302 4.470 -0.000 0.000 0.283 77 S C -1.040 173.640 174.600 0.134 0.000 1.127 77 S CA -0.617 57.617 58.200 0.057 0.000 0.863 77 S CB 1.529 64.785 63.200 0.093 0.000 1.121 77 S HN 1.099 nan 8.310 nan 0.000 0.479 78 V N 1.061 121.135 119.914 0.267 0.000 2.971 78 V HA 0.730 4.849 4.120 -0.000 0.000 0.309 78 V C -0.650 175.482 176.094 0.064 0.000 1.130 78 V CA -0.631 61.695 62.300 0.042 0.000 0.964 78 V CB 2.276 33.976 31.823 -0.206 0.000 1.029 78 V HN 1.026 nan 8.190 nan 0.000 0.427 79 S N 2.921 118.518 115.700 -0.172 0.000 2.500 79 S HA 0.835 5.305 4.470 -0.000 0.000 0.301 79 S C -1.078 173.331 174.600 -0.318 0.000 1.092 79 S CA -0.374 57.777 58.200 -0.082 0.000 1.030 79 S CB 1.277 64.476 63.200 -0.002 0.000 1.031 79 S HN 0.457 nan 8.310 nan 0.000 0.483 80 F N 1.475 121.495 119.950 0.116 0.000 2.538 80 F HA 0.477 5.003 4.527 -0.000 0.000 0.325 80 F C -0.542 175.352 175.800 0.157 0.000 1.066 80 F CA -0.991 57.052 58.000 0.072 0.000 0.946 80 F CB 1.134 40.128 39.000 -0.011 0.000 1.199 80 F HN 0.531 nan 8.300 nan 0.000 0.473 81 Y N 3.629 124.054 120.300 0.209 0.000 2.342 81 Y HA 0.656 5.206 4.550 -0.000 0.000 0.338 81 Y C -0.958 175.003 175.900 0.102 0.000 0.965 81 Y CA -1.515 56.660 58.100 0.125 0.000 1.159 81 Y CB 0.523 39.032 38.460 0.080 0.000 1.157 81 Y HN 0.392 nan 8.280 nan 0.000 0.486 82 I N 6.573 127.025 120.570 -0.196 0.000 2.378 82 I HA 0.447 4.617 4.170 -0.000 0.000 0.291 82 I C -0.094 175.787 176.117 -0.394 0.000 0.992 82 I CA -0.471 60.690 61.300 -0.233 0.000 1.154 82 I CB 1.854 39.793 38.000 -0.103 0.000 1.315 82 I HN 0.680 nan 8.210 nan 0.000 0.448 83 T N 0.709 115.066 114.554 -0.328 0.000 2.888 83 T HA 0.656 5.006 4.350 -0.000 0.000 0.288 83 T C 0.638 175.250 174.700 -0.146 0.000 1.063 83 T CA -0.310 61.630 62.100 -0.267 0.000 1.010 83 T CB 1.672 70.369 68.868 -0.285 0.000 1.214 83 T HN 1.027 nan 8.240 nan 0.000 0.533 84 G N 0.354 109.091 108.800 -0.104 0.000 2.273 84 G HA2 -0.188 3.771 3.960 -0.000 0.000 0.280 84 G HA3 -0.188 3.771 3.960 -0.000 0.000 0.280 84 G C -0.171 174.692 174.900 -0.062 0.000 1.047 84 G CA 0.426 45.484 45.100 -0.071 0.000 0.869 84 G HN 1.138 nan 8.290 nan 0.000 0.502 85 I N 0.803 121.334 120.570 -0.064 0.000 2.474 85 I HA 0.634 4.804 4.170 -0.000 0.000 0.294 85 I C 0.787 176.883 176.117 -0.036 0.000 1.005 85 I CA -0.457 60.815 61.300 -0.045 0.000 1.113 85 I CB 1.652 39.623 38.000 -0.049 0.000 1.289 85 I HN 0.344 nan 8.210 nan 0.000 0.436 86 S N 6.825 122.512 115.700 -0.022 0.000 2.632 86 S HA 0.371 4.841 4.470 -0.000 0.000 0.267 86 S C 1.133 175.728 174.600 -0.008 0.000 1.276 86 S CA -0.590 57.600 58.200 -0.017 0.000 0.998 86 S CB 1.559 64.752 63.200 -0.012 0.000 0.953 86 S HN 0.747 nan 8.310 nan 0.000 0.547 87 R N 0.807 121.304 120.500 -0.005 0.000 2.096 87 R HA -0.089 4.251 4.340 -0.000 0.000 0.235 87 R C 2.613 178.941 176.300 0.046 0.000 1.127 87 R CA 1.693 57.799 56.100 0.011 0.000 0.968 87 R CB -1.021 29.284 30.300 0.009 0.000 0.861 87 R HN 0.929 nan 8.270 nan 0.000 0.440 88 S N -0.404 115.317 115.700 0.035 0.000 2.402 88 S HA -0.150 4.320 4.470 -0.000 0.000 0.229 88 S C 2.365 176.999 174.600 0.056 0.000 1.021 88 S CA 1.066 59.290 58.200 0.041 0.000 0.974 88 S CB -0.716 62.486 63.200 0.004 0.000 0.800 88 S HN 0.431 nan 8.310 nan 0.000 0.484 89 C N 2.966 122.289 119.300 0.039 0.000 2.446 89 C HA -0.035 4.425 4.460 -0.000 0.000 0.277 89 C C 3.257 178.280 174.990 0.056 0.000 1.275 89 C CA 1.629 60.676 59.018 0.047 0.000 1.727 89 C CB -1.668 26.090 27.740 0.030 0.000 2.010 89 C HN 0.816 nan 8.230 nan 0.000 0.486 90 T N -2.999 111.569 114.554 0.024 0.000 2.833 90 T HA -0.244 4.106 4.350 -0.000 0.000 0.269 90 T C 1.648 176.335 174.700 -0.021 0.000 1.054 90 T CA 2.053 64.138 62.100 -0.026 0.000 1.135 90 T CB -0.990 67.836 68.868 -0.070 0.000 0.869 90 T HN 0.821 nan 8.240 nan 0.000 0.466 91 H N 1.066 120.107 119.070 -0.047 0.000 2.423 91 H HA 0.025 4.581 4.556 -0.000 0.000 0.297 91 H C 2.322 177.636 175.328 -0.022 0.000 1.075 91 H CA 1.472 57.494 56.048 -0.043 0.000 1.342 91 H CB 0.136 29.880 29.762 -0.030 0.000 1.395 91 H HN 0.556 nan 8.280 nan 0.000 0.530 92 E N -0.094 120.210 120.200 0.173 0.000 2.051 92 E HA -0.119 4.231 4.350 -0.000 0.000 0.189 92 E C 2.119 178.826 176.600 0.179 0.000 0.979 92 E CA 0.657 57.144 56.400 0.145 0.000 0.803 92 E CB -0.008 29.766 29.700 0.122 0.000 0.761 92 E HN 0.288 nan 8.360 nan 0.000 0.451 93 L N 2.167 123.494 121.223 0.174 0.000 2.013 93 L HA -0.176 4.164 4.340 -0.000 0.000 0.212 93 L C 2.228 179.204 176.870 0.177 0.000 1.073 93 L CA 1.688 56.671 54.840 0.239 0.000 0.753 93 L CB -0.514 41.589 42.059 0.074 0.000 0.890 93 L HN 0.233 nan 8.230 nan 0.000 0.432 94 I N -3.784 116.711 120.570 -0.125 0.000 3.334 94 I HA -0.049 4.121 4.170 -0.000 0.000 0.282 94 I C 1.857 177.968 176.117 -0.011 0.000 1.313 94 I CA 0.387 61.489 61.300 -0.330 0.000 1.396 94 I CB -0.551 37.091 38.000 -0.596 0.000 1.054 94 I HN 0.116 nan 8.210 nan 0.000 0.495 95 R N 0.980 121.503 120.500 0.039 0.000 2.193 95 R HA 0.002 4.342 4.340 -0.000 0.000 0.229 95 R C 0.331 176.613 176.300 -0.030 0.000 1.110 95 R CA 0.576 56.670 56.100 -0.011 0.000 0.988 95 R CB -0.890 29.375 30.300 -0.059 0.000 0.871 95 R HN 0.573 nan 8.270 nan 0.000 0.458 96 H N 0.990 120.214 119.070 0.257 0.000 2.944 96 H HA 0.132 4.688 4.556 -0.000 0.000 0.278 96 H C 0.911 176.389 175.328 0.250 0.000 1.083 96 H CA 0.135 56.363 56.048 0.300 0.000 1.479 96 H CB 0.775 30.828 29.762 0.484 0.000 1.486 96 H HN -0.035 nan 8.280 nan 0.000 0.493 97 R N 1.567 122.138 120.500 0.118 0.000 2.246 97 R HA 0.002 4.342 4.340 -0.000 0.000 0.199 97 R C 0.389 176.559 176.300 -0.216 0.000 0.984 97 R CA 0.407 56.481 56.100 -0.043 0.000 1.015 97 R CB 0.287 30.487 30.300 -0.166 0.000 0.930 97 R HN 0.603 nan 8.270 nan 0.000 0.475 98 H N -0.777 118.231 119.070 -0.104 0.000 2.640 98 H HA 0.177 4.733 4.556 -0.000 0.000 0.312 98 H C -0.954 174.094 175.328 -0.466 0.000 1.110 98 H CA -0.268 55.632 56.048 -0.248 0.000 1.098 98 H CB 0.090 29.693 29.762 -0.265 0.000 1.485 98 H HN -0.084 nan 8.280 nan 0.000 0.526 99 F N -0.614 119.224 119.950 -0.187 0.000 2.611 99 F HA 0.491 5.018 4.527 -0.000 0.000 0.324 99 F C 0.280 175.706 175.800 -0.623 0.000 1.061 99 F CA -1.099 56.611 58.000 -0.484 0.000 0.954 99 F CB 1.987 40.547 39.000 -0.733 0.000 1.301 99 F HN -0.183 nan 8.300 nan 0.000 0.482 100 S N 0.552 116.023 115.700 -0.382 0.000 2.503 100 S HA 0.717 5.187 4.470 -0.000 0.000 0.301 100 S C -1.652 172.655 174.600 -0.488 0.000 1.087 100 S CA -0.573 57.408 58.200 -0.364 0.000 1.042 100 S CB 1.053 64.185 63.200 -0.113 0.000 1.043 100 S HN 0.395 nan 8.310 nan 0.000 0.489 101 Y N 0.212 120.543 120.300 0.052 0.000 2.499 101 Y HA 0.592 5.142 4.550 0.000 0.000 0.347 101 Y C 0.135 176.063 175.900 0.046 0.000 0.987 101 Y CA -0.878 57.244 58.100 0.037 0.000 1.044 101 Y CB 2.099 40.572 38.460 0.022 0.000 1.245 101 Y HN 0.495 nan 8.280 nan 0.000 0.461 102 S N 2.260 118.094 115.700 0.223 0.000 2.733 102 S HA 0.369 4.839 4.470 -0.000 0.000 0.294 102 S C -1.291 173.407 174.600 0.163 0.000 1.149 102 S CA -0.864 57.433 58.200 0.163 0.000 1.034 102 S CB 1.551 64.823 63.200 0.119 0.000 1.015 102 S HN 0.634 nan 8.310 nan 0.000 0.486 103 Q N 2.373 122.251 119.800 0.129 0.000 2.365 103 Q HA 0.553 4.893 4.340 -0.000 0.000 0.269 103 Q C -0.999 175.060 176.000 0.098 0.000 1.061 103 Q CA -1.065 54.798 55.803 0.100 0.000 0.816 103 Q CB 1.269 30.030 28.738 0.040 0.000 1.325 103 Q HN 0.599 nan 8.270 nan 0.000 0.446 104 L N 2.827 124.108 121.223 0.097 0.000 2.667 104 L HA 0.025 4.364 4.340 -0.000 0.000 0.278 104 L C -0.575 176.338 176.870 0.072 0.000 1.217 104 L CA 1.183 56.079 54.840 0.093 0.000 0.935 104 L CB 0.664 42.767 42.059 0.074 0.000 1.193 104 L HN 0.580 nan 8.230 nan 0.000 0.493 105 S N 4.211 119.975 115.700 0.107 0.000 2.438 105 S HA 0.280 4.750 4.470 -0.000 0.000 0.293 105 S C 0.750 175.372 174.600 0.036 0.000 1.141 105 S CA -0.485 57.754 58.200 0.065 0.000 1.080 105 S CB 0.920 64.199 63.200 0.132 0.000 0.978 105 S HN 0.842 nan 8.310 nan 0.000 0.479 106 Q N 3.339 123.133 119.800 -0.010 0.000 2.297 106 Q HA -0.012 4.328 4.340 -0.000 0.000 0.204 106 Q C 1.868 177.864 176.000 -0.005 0.000 0.962 106 Q CA 0.998 56.803 55.803 0.004 0.000 0.879 106 Q CB 0.042 28.779 28.738 -0.002 0.000 0.947 106 Q HN 0.707 nan 8.270 nan 0.000 0.462 107 R N -0.746 119.679 120.500 -0.126 0.000 2.148 107 R HA -0.113 4.227 4.340 -0.000 0.000 0.227 107 R C 1.091 177.297 176.300 -0.156 0.000 1.103 107 R CA 1.090 57.056 56.100 -0.223 0.000 0.983 107 R CB 0.112 30.124 30.300 -0.480 0.000 0.874 107 R HN 0.290 nan 8.270 nan 0.000 0.451 108 Y N -0.873 119.453 120.300 0.043 0.000 2.522 108 Y HA 0.195 4.745 4.550 -0.000 0.000 0.277 108 Y C 0.653 176.582 175.900 0.049 0.000 1.104 108 Y CA -0.417 57.706 58.100 0.039 0.000 1.260 108 Y CB 0.628 39.106 38.460 0.029 0.000 1.151 108 Y HN -0.302 nan 8.280 nan 0.000 0.539 109 V N 3.256 123.286 119.914 0.194 0.000 2.370 109 V HA 0.329 4.449 4.120 -0.000 0.000 0.283 109 V C -2.355 173.812 176.094 0.121 0.000 1.023 109 V CA -2.531 59.851 62.300 0.137 0.000 0.857 109 V CB 1.267 33.154 31.823 0.107 0.000 0.985 109 V HN -0.096 nan 8.190 nan 0.000 0.443 110 P HA 0.046 nan 4.420 nan 0.000 0.261 110 P C 0.252 177.597 177.300 0.075 0.000 1.183 110 P CA 0.380 63.574 63.100 0.157 0.000 0.761 110 P CB 0.476 32.252 31.700 0.126 0.000 0.785 111 E N 2.414 122.609 120.200 -0.010 0.000 2.501 111 E HA 0.010 4.360 4.350 -0.000 0.000 0.201 111 E C 1.883 178.257 176.600 -0.376 0.000 1.016 111 E CA -0.016 56.198 56.400 -0.311 0.000 0.920 111 E CB -0.071 29.282 29.700 -0.579 0.000 1.023 111 E HN 0.380 nan 8.360 nan 0.000 0.474 112 K N 1.290 121.637 120.400 -0.088 0.000 2.103 112 K HA -0.132 4.188 4.320 -0.000 0.000 0.207 112 K C 1.255 177.843 176.600 -0.020 0.000 1.048 112 K CA 1.652 57.960 56.287 0.035 0.000 0.930 112 K CB -0.408 32.203 32.500 0.186 0.000 0.716 112 K HN -0.024 nan 8.250 nan 0.000 0.444 113 D N 0.089 120.475 120.400 -0.023 0.000 2.501 113 D HA 0.082 4.721 4.640 -0.000 0.000 0.226 113 D C -0.060 176.219 176.300 -0.035 0.000 1.198 113 D CA 0.293 54.283 54.000 -0.016 0.000 0.830 113 D CB 0.142 40.946 40.800 0.007 0.000 1.014 113 D HN 0.534 nan 8.370 nan 0.000 0.496 114 S N 0.093 115.750 115.700 -0.071 0.000 2.585 114 S HA 0.336 4.806 4.470 -0.000 0.000 0.273 114 S C 0.649 175.216 174.600 -0.055 0.000 1.339 114 S CA -0.624 57.535 58.200 -0.069 0.000 1.028 114 S CB 1.840 64.978 63.200 -0.104 0.000 0.906 114 S HN 0.020 nan 8.310 nan 0.000 0.528 115 R N 0.136 120.611 120.500 -0.043 0.000 2.546 115 R HA 0.643 4.983 4.340 -0.000 0.000 0.266 115 R C -0.087 176.187 176.300 -0.042 0.000 1.086 115 R CA -0.862 55.216 56.100 -0.036 0.000 1.160 115 R CB 0.786 31.069 30.300 -0.028 0.000 1.138 115 R HN 0.689 nan 8.270 nan 0.000 0.567 116 V N -1.931 117.961 119.914 -0.036 0.000 2.881 116 V HA 0.587 4.707 4.120 -0.000 0.000 0.316 116 V C -0.240 175.837 176.094 -0.030 0.000 1.070 116 V CA -0.954 61.325 62.300 -0.036 0.000 0.976 116 V CB 1.987 33.789 31.823 -0.036 0.000 1.038 116 V HN 0.354 nan 8.190 nan 0.000 0.446 117 V N 2.882 122.779 119.914 -0.029 0.000 2.370 117 V HA 0.367 4.487 4.120 -0.000 0.000 0.283 117 V C 0.185 176.266 176.094 -0.021 0.000 1.023 117 V CA -0.540 61.745 62.300 -0.026 0.000 0.857 117 V CB 1.454 33.261 31.823 -0.027 0.000 0.985 117 V HN 0.772 nan 8.190 nan 0.000 0.443 118 V N 7.898 127.800 119.914 -0.019 0.000 2.508 118 V HA 0.177 4.297 4.120 -0.000 0.000 0.281 118 V C -1.981 174.104 176.094 -0.014 0.000 1.041 118 V CA -1.355 60.936 62.300 -0.015 0.000 1.016 118 V CB 0.871 32.687 31.823 -0.011 0.000 0.984 118 V HN 0.778 nan 8.190 nan 0.000 0.478 119 P HA 0.138 nan 4.420 nan 0.000 0.264 119 P C -2.005 175.288 177.300 -0.012 0.000 1.193 119 P CA -0.966 62.127 63.100 -0.012 0.000 0.763 119 P CB 0.121 31.815 31.700 -0.010 0.000 0.810 120 P HA -0.131 nan 4.420 nan 0.000 0.218 120 P C 0.942 178.234 177.300 -0.012 0.000 1.146 120 P CA 1.332 64.423 63.100 -0.014 0.000 0.813 120 P CB -0.088 31.601 31.700 -0.017 0.000 0.778 124 D N 0.603 121.002 120.400 -0.003 0.000 2.340 124 D HA 0.017 4.657 4.640 -0.000 0.000 0.217 124 D C 0.076 176.377 176.300 0.000 0.000 1.081 124 D CA 0.161 54.160 54.000 -0.002 0.000 0.842 124 D CB 0.230 41.028 40.800 -0.004 0.000 0.934 124 D HN -0.100 nan 8.370 nan 0.000 0.511 125 D N 0.533 120.935 120.400 0.004 0.000 2.460 125 D HA 0.385 5.025 4.640 -0.000 0.000 0.232 125 D C 0.910 177.219 176.300 0.015 0.000 1.079 125 D CA -0.418 53.586 54.000 0.007 0.000 0.864 125 D CB 1.603 42.407 40.800 0.006 0.000 1.048 125 D HN 0.018 nan 8.370 nan 0.000 0.523 126 A N 3.537 126.365 122.820 0.013 0.000 1.933 126 A HA -0.217 4.103 4.320 -0.000 0.000 0.218 126 A C 1.789 179.399 177.584 0.043 0.000 1.175 126 A CA 1.652 53.701 52.037 0.021 0.000 0.628 126 A CB -0.124 18.878 19.000 0.004 0.000 0.814 126 A HN 0.578 nan 8.150 nan 0.000 0.444 127 D N -0.250 120.169 120.400 0.031 0.000 2.117 127 D HA -0.092 4.547 4.640 -0.000 0.000 0.198 127 D C 1.839 178.185 176.300 0.078 0.000 0.982 127 D CA 1.164 55.194 54.000 0.050 0.000 0.828 127 D CB -0.186 40.627 40.800 0.022 0.000 0.967 127 D HN 0.420 nan 8.370 nan 0.000 0.464 128 L N -0.225 121.025 121.223 0.046 0.000 2.093 128 L HA -0.037 4.303 4.340 -0.000 0.000 0.208 128 L C 2.722 179.614 176.870 0.036 0.000 1.085 128 L CA 0.843 55.704 54.840 0.035 0.000 0.755 128 L CB -0.359 41.711 42.059 0.018 0.000 0.904 128 L HN 0.012 nan 8.230 nan 0.000 0.435 129 R N -0.872 119.653 120.500 0.043 0.000 2.091 129 R HA -0.226 4.114 4.340 -0.000 0.000 0.238 129 R C 2.307 178.638 176.300 0.051 0.000 1.136 129 R CA 1.681 57.803 56.100 0.037 0.000 0.959 129 R CB -0.556 29.766 30.300 0.038 0.000 0.856 129 R HN 0.362 nan 8.270 nan 0.000 0.437 130 H N 0.726 119.793 119.070 -0.006 0.000 2.353 130 H HA -0.022 4.534 4.556 -0.001 0.000 0.300 130 H C 1.867 177.192 175.328 -0.004 0.000 1.090 130 H CA 1.729 57.774 56.048 -0.005 0.000 1.327 130 H CB -0.055 29.705 29.762 -0.004 0.000 1.383 130 H HN 0.082 nan 8.280 nan 0.000 0.508 131 I N -0.390 120.184 120.570 0.007 0.000 2.163 131 I HA -0.246 3.924 4.170 -0.000 0.000 0.243 131 I C 2.337 178.408 176.117 -0.077 0.000 1.085 131 I CA 1.117 62.392 61.300 -0.042 0.000 1.347 131 I CB -0.284 37.724 38.000 0.012 0.000 1.044 131 I HN 0.294 nan 8.210 nan 0.000 0.408 132 L N 0.807 122.000 121.223 -0.049 0.000 2.017 132 L HA -0.219 4.120 4.340 -0.000 0.000 0.208 132 L C 2.714 179.541 176.870 -0.071 0.000 1.073 132 L CA 2.646 57.458 54.840 -0.047 0.000 0.745 132 L CB -0.996 41.047 42.059 -0.027 0.000 0.894 132 L HN 0.440 nan 8.230 nan 0.000 0.432 133 T N -4.063 110.435 114.554 -0.094 0.000 2.904 133 T HA -0.087 4.263 4.350 -0.000 0.000 0.267 133 T C 1.716 176.334 174.700 -0.137 0.000 1.059 133 T CA 0.963 63.004 62.100 -0.099 0.000 1.137 133 T CB -0.471 68.350 68.868 -0.079 0.000 0.879 133 T HN 0.375 nan 8.240 nan 0.000 0.467 134 E N 1.727 121.793 120.200 -0.224 0.000 2.106 134 E HA 0.062 4.411 4.350 -0.000 0.000 0.192 134 E C 2.625 179.161 176.600 -0.106 0.000 0.984 134 E CA 1.192 57.473 56.400 -0.199 0.000 0.806 134 E CB -0.613 28.917 29.700 -0.283 0.000 0.750 134 E HN 0.691 nan 8.360 nan 0.000 0.458 135 A N 1.650 124.417 122.820 -0.089 0.000 1.902 135 A HA -0.076 4.244 4.320 -0.000 0.000 0.217 135 A C 2.438 179.997 177.584 -0.042 0.000 1.181 135 A CA 1.982 53.988 52.037 -0.052 0.000 0.623 135 A CB -0.556 18.419 19.000 -0.042 0.000 0.818 135 A HN 0.263 nan 8.150 nan 0.000 0.443 136 A N -0.022 122.768 122.820 -0.050 0.000 1.902 136 A HA -0.180 4.140 4.320 -0.000 0.000 0.217 136 A C 1.785 179.347 177.584 -0.037 0.000 1.181 136 A CA 1.905 53.916 52.037 -0.043 0.000 0.623 136 A CB -0.597 18.375 19.000 -0.047 0.000 0.818 136 A HN 0.454 nan 8.150 nan 0.000 0.443 137 D N 0.160 120.535 120.400 -0.042 0.000 2.104 137 D HA -0.088 4.552 4.640 -0.000 0.000 0.194 137 D C 2.270 178.562 176.300 -0.013 0.000 0.994 137 D CA 1.642 55.625 54.000 -0.029 0.000 0.830 137 D CB -0.507 40.270 40.800 -0.038 0.000 0.959 137 D HN 0.410 nan 8.370 nan 0.000 0.452 138 A N 0.960 123.770 122.820 -0.017 0.000 1.908 138 A HA -0.103 4.217 4.320 -0.000 0.000 0.218 138 A C 2.305 179.896 177.584 0.012 0.000 1.181 138 A CA 2.450 54.485 52.037 -0.003 0.000 0.627 138 A CB -0.722 18.272 19.000 -0.010 0.000 0.818 138 A HN 0.253 nan 8.150 nan 0.000 0.445 139 A N -0.577 122.248 122.820 0.007 0.000 1.930 139 A HA -0.106 4.213 4.320 -0.000 0.000 0.217 139 A C 2.239 179.854 177.584 0.052 0.000 1.175 139 A CA 1.463 53.514 52.037 0.024 0.000 0.627 139 A CB -0.404 18.599 19.000 0.005 0.000 0.815 139 A HN 0.531 nan 8.150 nan 0.000 0.443 140 R N -0.542 119.974 120.500 0.026 0.000 2.092 140 R HA -0.043 4.297 4.340 -0.000 0.000 0.231 140 R C 2.480 178.850 176.300 0.117 0.000 1.119 140 R CA 1.119 57.248 56.100 0.049 0.000 0.970 140 R CB -0.425 29.871 30.300 -0.006 0.000 0.864 140 R HN 0.510 nan 8.270 nan 0.000 0.440 141 A N 0.298 123.159 122.820 0.069 0.000 1.883 141 A HA -0.187 4.133 4.320 -0.000 0.000 0.217 141 A C 2.127 179.752 177.584 0.069 0.000 1.186 141 A CA 2.127 54.201 52.037 0.061 0.000 0.624 141 A CB -0.883 18.136 19.000 0.032 0.000 0.822 141 A HN 0.307 nan 8.150 nan 0.000 0.444 142 T N -1.658 112.939 114.554 0.070 0.000 2.777 142 T HA -0.158 4.192 4.350 -0.000 0.000 0.266 142 T C 1.760 176.512 174.700 0.087 0.000 1.040 142 T CA 1.516 63.653 62.100 0.061 0.000 1.141 142 T CB -0.477 68.422 68.868 0.051 0.000 0.868 142 T HN 0.569 nan 8.240 nan 0.000 0.444 143 Y N 2.301 122.601 120.300 0.001 0.000 2.081 143 Y HA -0.244 4.306 4.550 -0.000 0.000 0.280 143 Y C 2.644 178.548 175.900 0.007 0.000 1.163 143 Y CA 1.730 59.833 58.100 0.005 0.000 1.135 143 Y CB -0.563 37.901 38.460 0.006 0.000 0.970 143 Y HN 0.107 nan 8.280 nan 0.000 0.498 144 S N -0.135 115.624 115.700 0.097 0.000 2.382 144 S HA -0.220 4.250 4.470 -0.000 0.000 0.228 144 S C 1.929 176.494 174.600 -0.057 0.000 1.027 144 S CA 1.341 59.541 58.200 0.000 0.000 0.991 144 S CB -0.379 62.871 63.200 0.083 0.000 0.823 144 S HN 0.642 nan 8.310 nan 0.000 0.469 145 E N 0.989 121.172 120.200 -0.029 0.000 2.047 145 E HA -0.101 4.249 4.350 -0.000 0.000 0.191 145 E C 1.983 178.541 176.600 -0.070 0.000 0.987 145 E CA 0.819 57.196 56.400 -0.037 0.000 0.799 145 E CB -0.121 29.570 29.700 -0.015 0.000 0.752 145 E HN 0.418 nan 8.360 nan 0.000 0.449 146 L N 0.528 121.699 121.223 -0.087 0.000 2.017 146 L HA -0.188 4.152 4.340 -0.000 0.000 0.208 146 L C 2.715 179.494 176.870 -0.151 0.000 1.073 146 L CA 0.535 55.310 54.840 -0.108 0.000 0.745 146 L CB -0.395 41.608 42.059 -0.093 0.000 0.894 146 L HN 0.262 nan 8.230 nan 0.000 0.432 147 L N 0.094 121.177 121.223 -0.233 0.000 2.012 147 L HA -0.203 4.137 4.340 -0.000 0.000 0.210 147 L C 2.648 179.441 176.870 -0.129 0.000 1.073 147 L CA 2.046 56.745 54.840 -0.234 0.000 0.748 147 L CB -0.642 41.191 42.059 -0.377 0.000 0.891 147 L HN 0.176 nan 8.230 nan 0.000 0.431 148 A N -0.614 122.142 122.820 -0.107 0.000 1.851 148 A HA -0.272 4.047 4.320 -0.000 0.000 0.216 148 A C 2.348 179.883 177.584 -0.081 0.000 1.195 148 A CA 2.189 54.184 52.037 -0.071 0.000 0.622 148 A CB -0.616 18.353 19.000 -0.052 0.000 0.831 148 A HN 0.476 nan 8.150 nan 0.000 0.444 149 K N -0.563 119.780 120.400 -0.095 0.000 2.103 149 K HA -0.054 4.266 4.320 -0.000 0.000 0.207 149 K C 1.843 178.333 176.600 -0.184 0.000 1.048 149 K CA 1.389 57.606 56.287 -0.117 0.000 0.930 149 K CB -0.361 32.076 32.500 -0.105 0.000 0.716 149 K HN 0.462 nan 8.250 nan 0.000 0.444 150 L N 0.728 121.832 121.223 -0.199 0.000 2.093 150 L HA -0.169 4.171 4.340 -0.000 0.000 0.208 150 L C 2.179 178.885 176.870 -0.273 0.000 1.085 150 L CA 1.244 55.885 54.840 -0.332 0.000 0.755 150 L CB -0.238 41.729 42.059 -0.153 0.000 0.904 150 L HN 0.198 nan 8.230 nan 0.000 0.435 151 E N 0.028 120.184 120.200 -0.075 0.000 2.077 151 E HA -0.244 4.106 4.350 -0.000 0.000 0.193 151 E C 2.305 178.889 176.600 -0.026 0.000 0.989 151 E CA 1.202 57.611 56.400 0.016 0.000 0.800 151 E CB -0.172 29.537 29.700 0.016 0.000 0.746 151 E HN 0.510 nan 8.360 nan 0.000 0.452 152 A N 1.493 124.265 122.820 -0.080 0.000 1.902 152 A HA -0.224 4.096 4.320 -0.000 0.000 0.217 152 A C 2.055 179.569 177.584 -0.116 0.000 1.181 152 A CA 1.430 53.420 52.037 -0.077 0.000 0.623 152 A CB -0.336 18.617 19.000 -0.077 0.000 0.818 152 A HN 0.033 nan 8.150 nan 0.000 0.443 153 K N -1.317 118.933 120.400 -0.250 0.000 2.097 153 K HA -0.096 4.224 4.320 -0.000 0.000 0.205 153 K C 0.336 176.783 176.600 -0.255 0.000 1.050 153 K CA 1.166 57.248 56.287 -0.342 0.000 0.938 153 K CB -0.183 31.962 32.500 -0.593 0.000 0.718 153 K HN 0.433 nan 8.250 nan 0.000 0.442 154 F N 0.417 120.359 119.950 -0.013 0.000 2.663 154 F HA 0.260 4.787 4.527 0.000 0.000 0.299 154 F C 1.575 177.372 175.800 -0.006 0.000 1.143 154 F CA -0.329 57.666 58.000 -0.009 0.000 1.387 154 F CB -0.414 38.580 39.000 -0.010 0.000 1.019 154 F HN 0.001 nan 8.300 nan 0.000 0.523 155 A N 0.409 123.293 122.820 0.106 0.000 1.972 155 A HA -0.206 4.114 4.320 -0.000 0.000 0.219 155 A C 1.722 179.345 177.584 0.066 0.000 1.169 155 A CA 1.708 53.785 52.037 0.067 0.000 0.635 155 A CB -0.704 18.311 19.000 0.026 0.000 0.810 155 A HN 0.390 nan 8.150 nan 0.000 0.446 156 D N -0.685 119.760 120.400 0.075 0.000 2.396 156 D HA 0.057 4.696 4.640 -0.000 0.000 0.255 156 D C 0.344 176.681 176.300 0.062 0.000 1.224 156 D CA 0.234 54.270 54.000 0.060 0.000 0.894 156 D CB -0.363 40.470 40.800 0.055 0.000 0.939 156 D HN 0.392 nan 8.370 nan 0.000 0.506 157 Q N 0.560 120.401 119.800 0.069 0.000 2.381 157 Q HA 0.358 4.698 4.340 -0.000 0.000 0.263 157 Q C -2.155 173.866 176.000 0.035 0.000 1.030 157 Q CA -1.852 53.979 55.803 0.047 0.000 0.772 157 Q CB 2.052 30.818 28.738 0.047 0.000 1.232 157 Q HN -0.181 nan 8.270 nan 0.000 0.476 158 P HA -0.120 nan 4.420 nan 0.000 0.215 158 P C -0.239 177.071 177.300 0.016 0.000 1.153 158 P CA 0.848 63.959 63.100 0.018 0.000 0.853 158 P CB 0.235 31.942 31.700 0.013 0.000 0.788 159 N N -0.100 118.607 118.700 0.012 0.000 2.405 159 N HA 0.123 4.863 4.740 -0.000 0.000 0.260 159 N C 1.021 176.541 175.510 0.016 0.000 1.152 159 N CA 0.180 53.236 53.050 0.011 0.000 0.948 159 N CB 0.956 39.446 38.487 0.005 0.000 1.111 159 N HN -0.112 nan 8.380 nan 0.000 0.485 160 A N 5.127 127.958 122.820 0.019 0.000 1.933 160 A HA -0.108 4.212 4.320 -0.000 0.000 0.218 160 A C 2.167 179.769 177.584 0.029 0.000 1.175 160 A CA 0.931 52.984 52.037 0.026 0.000 0.628 160 A CB -0.341 18.674 19.000 0.024 0.000 0.814 160 A HN 0.799 nan 8.150 nan 0.000 0.444 161 I N -0.190 120.395 120.570 0.025 0.000 2.226 161 I HA -0.257 3.913 4.170 -0.000 0.000 0.245 161 I C 2.335 178.474 176.117 0.037 0.000 1.100 161 I CA 1.092 62.411 61.300 0.032 0.000 1.374 161 I CB -0.208 37.805 38.000 0.022 0.000 1.057 161 I HN 0.299 nan 8.210 nan 0.000 0.413 162 L N -0.020 121.215 121.223 0.019 0.000 2.093 162 L HA -0.183 4.157 4.340 -0.000 0.000 0.208 162 L C 2.729 179.582 176.870 -0.028 0.000 1.085 162 L CA 1.193 56.031 54.840 -0.002 0.000 0.755 162 L CB -0.700 41.347 42.059 -0.020 0.000 0.904 162 L HN 0.278 nan 8.230 nan 0.000 0.435 163 R N 0.645 121.143 120.500 -0.003 0.000 2.073 163 R HA -0.166 4.174 4.340 -0.000 0.000 0.234 163 R C 2.456 178.790 176.300 0.057 0.000 1.134 163 R CA 1.453 57.567 56.100 0.023 0.000 0.952 163 R CB -0.042 30.296 30.300 0.063 0.000 0.850 163 R HN 0.284 nan 8.270 nan 0.000 0.433 164 R N 0.213 120.746 120.500 0.055 0.000 2.092 164 R HA -0.097 4.242 4.340 -0.000 0.000 0.231 164 R C 2.434 178.769 176.300 0.059 0.000 1.119 164 R CA 1.289 57.428 56.100 0.065 0.000 0.970 164 R CB -0.228 30.110 30.300 0.063 0.000 0.864 164 R HN 0.194 nan 8.270 nan 0.000 0.440 165 K N 1.301 121.728 120.400 0.045 0.000 2.026 165 K HA -0.208 4.112 4.320 -0.000 0.000 0.208 165 K C 2.013 178.596 176.600 -0.028 0.000 1.048 165 K CA 1.602 57.907 56.287 0.031 0.000 0.929 165 K CB 0.063 32.594 32.500 0.053 0.000 0.713 165 K HN 0.213 nan 8.250 nan 0.000 0.439 166 Q N -0.173 119.565 119.800 -0.103 0.000 2.096 166 Q HA -0.175 4.164 4.340 -0.000 0.000 0.204 166 Q C 2.096 178.086 176.000 -0.016 0.000 0.982 166 Q CA 1.790 57.444 55.803 -0.248 0.000 0.850 166 Q CB -0.200 28.115 28.738 -0.705 0.000 0.901 166 Q HN 0.403 nan 8.270 nan 0.000 0.422 167 A N 1.046 123.965 122.820 0.165 0.000 1.858 167 A HA -0.209 4.111 4.320 -0.000 0.000 0.216 167 A C 2.033 179.664 177.584 0.080 0.000 1.190 167 A CA 1.502 53.690 52.037 0.252 0.000 0.617 167 A CB -0.519 18.591 19.000 0.184 0.000 0.827 167 A HN 0.198 nan 8.150 nan 0.000 0.443 168 R N -0.046 120.480 120.500 0.043 0.000 2.083 168 R HA -0.229 4.111 4.340 -0.000 0.000 0.237 168 R C 2.635 178.974 176.300 0.064 0.000 1.137 168 R CA 2.002 58.127 56.100 0.042 0.000 0.951 168 R CB -0.350 30.001 30.300 0.086 0.000 0.851 168 R HN 0.877 nan 8.270 nan 0.000 0.434 169 Q N -0.929 118.889 119.800 0.030 0.000 2.226 169 Q HA -0.092 4.248 4.340 -0.000 0.000 0.204 169 Q C 1.719 177.742 176.000 0.039 0.000 0.975 169 Q CA 1.523 57.333 55.803 0.011 0.000 0.866 169 Q CB -0.089 28.623 28.738 -0.044 0.000 0.915 169 Q HN 0.321 nan 8.270 nan 0.000 0.440 170 A N 1.369 124.225 122.820 0.061 0.000 1.903 170 A HA 0.251 4.571 4.320 -0.000 0.000 0.213 170 A C 2.391 180.008 177.584 0.054 0.000 1.185 170 A CA 1.018 53.099 52.037 0.073 0.000 0.628 170 A CB -0.714 18.365 19.000 0.131 0.000 0.830 170 A HN 0.502 nan 8.150 nan 0.000 0.446 171 A N 0.986 123.817 122.820 0.018 0.000 1.972 171 A HA -0.170 4.150 4.320 -0.000 0.000 0.219 171 A C 2.178 179.870 177.584 0.179 0.000 1.169 171 A CA 1.575 53.586 52.037 -0.043 0.000 0.635 171 A CB -0.593 18.176 19.000 -0.385 0.000 0.810 171 A HN 0.670 nan 8.150 nan 0.000 0.446 172 R N -0.077 120.583 120.500 0.267 0.000 2.303 172 R HA -0.003 4.337 4.340 -0.000 0.000 0.225 172 R C 1.845 178.235 176.300 0.150 0.000 1.114 172 R CA 1.297 57.566 56.100 0.282 0.000 1.007 172 R CB -0.691 29.709 30.300 0.166 0.000 0.861 172 R HN 0.310 nan 8.270 nan 0.000 0.471 173 A N 1.893 124.781 122.820 0.113 0.000 1.948 173 A HA -0.096 4.224 4.320 -0.000 0.000 0.220 173 A C 1.528 179.153 177.584 0.068 0.000 1.177 173 A CA 1.619 53.699 52.037 0.072 0.000 0.636 173 A CB -0.695 18.337 19.000 0.054 0.000 0.815 173 A HN 0.359 nan 8.150 nan 0.000 0.449 177 N N -0.168 118.526 118.700 -0.010 0.000 2.132 177 N HA -0.172 4.568 4.740 -0.000 0.000 0.191 177 N C 1.528 177.031 175.510 -0.012 0.000 1.015 177 N CA 1.566 54.613 53.050 -0.006 0.000 0.864 177 N CB -0.139 38.342 38.487 -0.010 0.000 1.006 177 N HN 0.529 nan 8.380 nan 0.000 0.430 178 A N 0.479 123.288 122.820 -0.018 0.000 2.168 178 A HA -0.001 4.319 4.320 -0.000 0.000 0.215 178 A C 0.810 178.376 177.584 -0.030 0.000 1.152 178 A CA 0.506 52.530 52.037 -0.022 0.000 0.716 178 A CB -0.375 18.610 19.000 -0.024 0.000 0.794 178 A HN 0.135 nan 8.150 nan 0.000 0.465 179 T N 1.839 116.372 114.554 -0.036 0.000 2.905 179 T HA 0.048 4.397 4.350 -0.000 0.000 0.299 179 T C 0.219 174.894 174.700 -0.042 0.000 1.024 179 T CA 0.099 62.170 62.100 -0.048 0.000 1.151 179 T CB 0.265 69.097 68.868 -0.061 0.000 0.987 179 T HN 0.543 nan 8.240 nan 0.000 0.535 180 E N 1.626 121.799 120.200 -0.045 0.000 2.414 180 E HA 0.126 4.476 4.350 -0.000 0.000 0.263 180 E C 0.139 176.716 176.600 -0.040 0.000 1.000 180 E CA 0.154 56.529 56.400 -0.042 0.000 0.914 180 E CB 0.614 30.289 29.700 -0.042 0.000 0.948 180 E HN 0.617 nan 8.360 nan 0.000 0.444 181 T N 3.213 117.743 114.554 -0.040 0.000 2.888 181 T HA 0.625 4.975 4.350 -0.000 0.000 0.288 181 T C -1.144 173.525 174.700 -0.052 0.000 1.063 181 T CA -0.688 61.392 62.100 -0.033 0.000 1.010 181 T CB 0.916 69.767 68.868 -0.027 0.000 1.214 181 T HN 0.495 nan 8.240 nan 0.000 0.533 182 R N 1.153 121.632 120.500 -0.035 0.000 2.673 182 R HA 0.768 5.107 4.340 -0.000 0.000 0.281 182 R C -1.368 174.938 176.300 0.009 0.000 0.991 182 R CA -0.813 55.237 56.100 -0.084 0.000 0.896 182 R CB 2.210 32.472 30.300 -0.064 0.000 1.201 182 R HN 0.636 nan 8.270 nan 0.000 0.457 183 I N 1.496 122.060 120.570 -0.011 0.000 2.722 183 I HA 0.286 4.456 4.170 -0.000 0.000 0.292 183 I C -1.385 174.866 176.117 0.223 0.000 1.267 183 I CA -0.998 60.373 61.300 0.117 0.000 1.036 183 I CB 2.354 40.390 38.000 0.061 0.000 1.281 183 I HN 0.324 nan 8.210 nan 0.000 0.423 184 V N 7.403 127.486 119.914 0.281 0.000 2.407 184 V HA 0.421 4.541 4.120 -0.000 0.000 0.278 184 V C -0.313 175.905 176.094 0.207 0.000 1.037 184 V CA -0.421 62.043 62.300 0.274 0.000 0.900 184 V CB 1.414 33.359 31.823 0.203 0.000 0.983 184 V HN 0.419 nan 8.190 nan 0.000 0.459 185 V N 4.221 124.250 119.914 0.191 0.000 2.487 185 V HA 0.526 4.646 4.120 -0.000 0.000 0.298 185 V C 0.073 176.228 176.094 0.101 0.000 1.028 185 V CA -0.318 62.017 62.300 0.059 0.000 0.860 185 V CB 2.105 33.909 31.823 -0.032 0.000 0.991 185 V HN 0.912 nan 8.190 nan 0.000 0.427 186 T N 3.463 118.005 114.554 -0.020 0.000 2.824 186 T HA 0.802 5.152 4.350 -0.000 0.000 0.282 186 T C 0.145 174.945 174.700 0.165 0.000 0.993 186 T CA -0.438 61.734 62.100 0.120 0.000 0.967 186 T CB 1.708 70.616 68.868 0.066 0.000 0.960 186 T HN 1.059 nan 8.240 nan 0.000 0.441 187 G N 2.273 111.278 108.800 0.342 0.000 2.704 187 G HA2 0.559 4.519 3.960 -0.000 0.000 0.293 187 G HA3 0.559 4.519 3.960 -0.000 0.000 0.293 187 G C -0.877 174.213 174.900 0.316 0.000 1.421 187 G CA -1.069 44.150 45.100 0.197 0.000 0.870 187 G HN 0.740 nan 8.290 nan 0.000 0.492 188 N N -1.071 117.716 118.700 0.146 0.000 2.379 188 N HA 0.197 4.936 4.740 -0.000 0.000 0.260 188 N C 0.659 176.459 175.510 0.482 0.000 1.254 188 N CA -0.517 52.658 53.050 0.209 0.000 0.958 188 N CB 0.577 39.084 38.487 0.033 0.000 1.208 188 N HN 0.364 nan 8.380 nan 0.000 0.532 189 Y N -1.099 119.437 120.300 0.393 0.000 2.274 189 Y HA 0.007 4.557 4.550 -0.000 0.000 0.290 189 Y C 2.494 178.616 175.900 0.371 0.000 1.145 189 Y CA 0.826 59.230 58.100 0.506 0.000 1.203 189 Y CB -0.601 38.051 38.460 0.320 0.000 0.984 189 Y HN 0.618 nan 8.280 nan 0.000 0.533 190 R N 0.084 120.793 120.500 0.347 0.000 2.075 190 R HA -0.120 4.220 4.340 -0.000 0.000 0.232 190 R C 2.382 178.774 176.300 0.152 0.000 1.126 190 R CA 1.177 57.394 56.100 0.195 0.000 0.963 190 R CB -0.278 30.067 30.300 0.073 0.000 0.858 190 R HN 0.258 nan 8.270 nan 0.000 0.435 191 A N 0.065 122.904 122.820 0.032 0.000 1.902 191 A HA -0.183 4.137 4.320 -0.000 0.000 0.217 191 A C 1.894 179.469 177.584 -0.015 0.000 1.181 191 A CA 1.267 53.168 52.037 -0.227 0.000 0.623 191 A CB -1.004 17.571 19.000 -0.707 0.000 0.818 191 A HN 0.568 nan 8.150 nan 0.000 0.443 192 W N -0.235 121.306 121.300 0.401 0.000 2.358 192 W HA -0.131 4.529 4.660 -0.000 0.000 0.303 192 W C 2.689 179.537 176.519 0.547 0.000 1.208 192 W CA 1.320 59.034 57.345 0.615 0.000 1.274 192 W CB -0.145 29.696 29.460 0.635 0.000 1.138 192 W HN 0.247 nan 8.180 nan 0.000 0.515 193 R N -0.827 120.115 120.500 0.737 0.000 2.083 193 R HA -0.224 4.115 4.340 -0.000 0.000 0.237 193 R C 2.157 178.715 176.300 0.431 0.000 1.137 193 R CA 1.800 58.242 56.100 0.570 0.000 0.951 193 R CB -1.162 29.374 30.300 0.394 0.000 0.851 193 R HN 0.387 nan 8.270 nan 0.000 0.434 194 H N -0.164 119.052 119.070 0.243 0.000 2.353 194 H HA -0.176 4.380 4.556 -0.000 0.000 0.300 194 H C 1.996 177.447 175.328 0.205 0.000 1.090 194 H CA 1.853 58.005 56.048 0.174 0.000 1.327 194 H CB -0.054 29.769 29.762 0.102 0.000 1.383 194 H HN 0.163 nan 8.280 nan 0.000 0.508 195 F N 1.363 121.330 119.950 0.028 0.000 2.095 195 F HA -0.188 4.338 4.527 -0.000 0.000 0.298 195 F C 2.370 178.137 175.800 -0.056 0.000 1.104 195 F CA 1.479 59.406 58.000 -0.121 0.000 1.232 195 F CB -0.709 38.344 39.000 0.089 0.000 0.987 195 F HN 0.067 nan 8.300 nan 0.000 0.475 196 I N 0.578 121.099 120.570 -0.082 0.000 2.163 196 I HA -0.239 3.931 4.170 -0.000 0.000 0.243 196 I C 2.016 177.955 176.117 -0.297 0.000 1.085 196 I CA 0.703 61.796 61.300 -0.345 0.000 1.347 196 I CB -1.207 36.506 38.000 -0.479 0.000 1.044 196 I HN 0.262 nan 8.210 nan 0.000 0.408 200 A N 2.057 124.729 122.820 -0.247 0.000 2.988 200 A HA 0.394 4.714 4.320 -0.000 0.000 0.288 200 A C 0.457 177.997 177.584 -0.075 0.000 1.385 200 A CA 0.235 52.174 52.037 -0.162 0.000 1.001 200 A CB -0.260 18.625 19.000 -0.191 0.000 1.071 200 A HN 0.205 nan 8.150 nan 0.000 0.608 201 S N -1.125 114.544 115.700 -0.052 0.000 2.689 201 S HA 0.388 4.858 4.470 -0.000 0.000 0.306 201 S C 0.754 175.316 174.600 -0.062 0.000 1.104 201 S CA 0.103 58.293 58.200 -0.017 0.000 0.973 201 S CB 1.214 64.455 63.200 0.068 0.000 1.121 201 S HN 0.509 nan 8.310 nan 0.000 0.523 202 E N 0.054 120.163 120.200 -0.152 0.000 2.268 202 E HA -0.187 4.163 4.350 -0.000 0.000 0.195 202 E C 0.987 177.447 176.600 -0.233 0.000 0.995 202 E CA 1.201 57.470 56.400 -0.218 0.000 0.836 202 E CB -0.510 29.023 29.700 -0.277 0.000 0.763 202 E HN 0.777 nan 8.360 nan 0.000 0.491 203 H N 0.801 119.864 119.070 -0.012 0.000 2.502 203 H HA 0.254 4.810 4.556 -0.000 0.000 0.283 203 H C 0.807 176.127 175.328 -0.013 0.000 1.015 203 H CA 0.731 56.773 56.048 -0.010 0.000 1.298 203 H CB -0.007 29.752 29.762 -0.006 0.000 1.411 203 H HN 0.284 nan 8.280 nan 0.000 0.556 204 A N 1.429 124.291 122.820 0.070 0.000 2.322 204 A HA 0.057 4.377 4.320 -0.000 0.000 0.269 204 A C 0.393 177.983 177.584 0.010 0.000 1.094 204 A CA -0.546 51.511 52.037 0.033 0.000 0.807 204 A CB 0.483 19.482 19.000 -0.002 0.000 1.047 204 A HN 0.200 nan 8.150 nan 0.000 0.487 205 D N 0.757 121.165 120.400 0.013 0.000 2.506 205 D HA 0.012 4.652 4.640 -0.000 0.000 0.234 205 D C 1.627 177.923 176.300 -0.007 0.000 1.143 205 D CA 0.609 54.612 54.000 0.005 0.000 0.871 205 D CB 0.980 41.786 40.800 0.011 0.000 1.190 205 D HN 0.378 nan 8.370 nan 0.000 0.459 206 V N 1.757 121.664 119.914 -0.012 0.000 2.490 206 V HA -0.170 3.950 4.120 -0.000 0.000 0.250 206 V C 2.176 178.259 176.094 -0.018 0.000 1.061 206 V CA 1.645 63.934 62.300 -0.019 0.000 1.064 206 V CB -0.671 31.141 31.823 -0.019 0.000 0.670 206 V HN 0.643 nan 8.190 nan 0.000 0.461 207 E N 0.357 120.551 120.200 -0.009 0.000 2.031 207 E HA -0.214 4.136 4.350 -0.000 0.000 0.193 207 E C 2.173 178.774 176.600 0.002 0.000 0.994 207 E CA 1.970 58.366 56.400 -0.006 0.000 0.800 207 E CB -0.161 29.538 29.700 -0.001 0.000 0.752 207 E HN 0.681 nan 8.360 nan 0.000 0.447 208 I N 0.621 121.200 120.570 0.016 0.000 2.493 208 I HA -0.225 3.945 4.170 -0.000 0.000 0.254 208 I C 2.675 178.780 176.117 -0.020 0.000 1.160 208 I CA 0.679 62.000 61.300 0.036 0.000 1.445 208 I CB -0.058 37.989 38.000 0.078 0.000 1.086 208 I HN 0.069 nan 8.210 nan 0.000 0.433 209 R N 0.738 121.211 120.500 -0.044 0.000 2.083 209 R HA -0.256 4.084 4.340 -0.000 0.000 0.237 209 R C 2.531 178.788 176.300 -0.071 0.000 1.137 209 R CA 1.924 57.978 56.100 -0.076 0.000 0.951 209 R CB -0.317 29.948 30.300 -0.058 0.000 0.851 209 R HN 0.292 nan 8.270 nan 0.000 0.434 210 R N 0.330 120.802 120.500 -0.048 0.000 2.091 210 R HA -0.173 4.167 4.340 -0.000 0.000 0.238 210 R C 2.346 178.614 176.300 -0.053 0.000 1.136 210 R CA 1.636 57.707 56.100 -0.049 0.000 0.959 210 R CB -0.395 29.881 30.300 -0.038 0.000 0.856 210 R HN 0.259 nan 8.270 nan 0.000 0.437 211 L N 0.707 121.914 121.223 -0.027 0.000 1.989 211 L HA -0.094 4.246 4.340 -0.000 0.000 0.211 211 L C 2.300 179.177 176.870 0.012 0.000 1.071 211 L CA 2.294 57.132 54.840 -0.004 0.000 0.749 211 L CB -0.895 41.208 42.059 0.073 0.000 0.890 211 L HN 0.253 nan 8.230 nan 0.000 0.431 212 A N 0.045 122.869 122.820 0.007 0.000 1.892 212 A HA -0.225 4.095 4.320 -0.000 0.000 0.218 212 A C 2.228 179.742 177.584 -0.116 0.000 1.188 212 A CA 2.227 54.216 52.037 -0.081 0.000 0.631 212 A CB -0.924 17.837 19.000 -0.398 0.000 0.822 212 A HN 0.506 nan 8.150 nan 0.000 0.447 213 I N -0.293 120.202 120.570 -0.126 0.000 2.208 213 I HA -0.224 3.946 4.170 -0.000 0.000 0.245 213 I C 2.512 178.548 176.117 -0.134 0.000 1.097 213 I CA 2.138 63.365 61.300 -0.122 0.000 1.363 213 I CB -1.262 36.685 38.000 -0.089 0.000 1.051 213 I HN 0.473 nan 8.210 nan 0.000 0.413 214 E N 0.950 121.067 120.200 -0.139 0.000 2.077 214 E HA -0.178 4.172 4.350 -0.000 0.000 0.193 214 E C 2.386 178.813 176.600 -0.288 0.000 0.989 214 E CA 1.629 57.922 56.400 -0.178 0.000 0.800 214 E CB -0.317 29.282 29.700 -0.168 0.000 0.746 214 E HN 0.445 nan 8.360 nan 0.000 0.452 215 C N 0.198 119.283 119.300 -0.358 0.000 2.413 215 C HA -0.110 4.350 4.460 -0.000 0.000 0.276 215 C C 2.635 177.366 174.990 -0.431 0.000 1.236 215 C CA 0.896 59.555 59.018 -0.599 0.000 1.735 215 C CB -1.270 26.198 27.740 -0.453 0.000 2.031 215 C HN 0.574 nan 8.230 nan 0.000 0.474 216 L N 1.619 122.671 121.223 -0.285 0.000 2.012 216 L HA -0.150 4.190 4.340 -0.000 0.000 0.210 216 L C 2.646 179.379 176.870 -0.229 0.000 1.073 216 L CA 1.882 56.554 54.840 -0.281 0.000 0.748 216 L CB -0.747 41.174 42.059 -0.229 0.000 0.891 216 L HN 0.260 nan 8.230 nan 0.000 0.431 217 R N -0.766 119.631 120.500 -0.171 0.000 2.105 217 R HA -0.170 4.170 4.340 -0.000 0.000 0.239 217 R C 2.237 178.466 176.300 -0.119 0.000 1.135 217 R CA 1.939 57.971 56.100 -0.113 0.000 0.967 217 R CB -0.458 29.788 30.300 -0.090 0.000 0.861 217 R HN 0.628 nan 8.270 nan 0.000 0.442 218 Q N 0.396 120.103 119.800 -0.155 0.000 2.123 218 Q HA -0.055 4.285 4.340 -0.000 0.000 0.199 218 Q C 2.301 178.232 176.000 -0.115 0.000 0.966 218 Q CA 0.955 56.711 55.803 -0.079 0.000 0.845 218 Q CB -0.025 28.722 28.738 0.015 0.000 0.907 218 Q HN 0.336 nan 8.270 nan 0.000 0.439 219 L N 0.414 121.467 121.223 -0.284 0.000 2.083 219 L HA -0.152 4.188 4.340 -0.000 0.000 0.209 219 L C 2.508 179.129 176.870 -0.416 0.000 1.083 219 L CA 0.998 55.498 54.840 -0.567 0.000 0.752 219 L CB -0.556 40.736 42.059 -1.278 0.000 0.899 219 L HN 0.178 nan 8.230 nan 0.000 0.433 220 A N -0.082 122.590 122.820 -0.247 0.000 1.972 220 A HA -0.133 4.186 4.320 -0.000 0.000 0.219 220 A C 2.489 180.087 177.584 0.023 0.000 1.169 220 A CA 1.642 53.682 52.037 0.005 0.000 0.635 220 A CB -0.580 18.449 19.000 0.050 0.000 0.810 220 A HN 0.403 nan 8.150 nan 0.000 0.446 221 A N -1.039 121.771 122.820 -0.017 0.000 1.968 221 A HA 0.135 4.455 4.320 -0.000 0.000 0.217 221 A C 2.203 179.800 177.584 0.021 0.000 1.169 221 A CA 1.506 53.547 52.037 0.007 0.000 0.638 221 A CB -0.577 18.422 19.000 -0.003 0.000 0.812 221 A HN 0.323 nan 8.150 nan 0.000 0.446 222 V N -1.047 118.870 119.914 0.005 0.000 2.346 222 V HA 0.175 4.295 4.120 -0.000 0.000 0.244 222 V C 1.412 177.557 176.094 0.085 0.000 1.037 222 V CA 1.667 63.989 62.300 0.035 0.000 1.029 222 V CB -0.042 31.785 31.823 0.007 0.000 0.663 222 V HN 0.562 nan 8.190 nan 0.000 0.454 223 A N -0.535 122.340 122.820 0.093 0.000 3.030 223 A HA 0.593 4.913 4.320 -0.000 0.000 0.335 223 A C -1.852 175.840 177.584 0.181 0.000 1.089 223 A CA -0.940 51.176 52.037 0.131 0.000 0.807 223 A CB 0.636 19.651 19.000 0.026 0.000 1.099 223 A HN 0.288 nan 8.150 nan 0.000 0.474 224 P HA -0.227 nan 4.420 nan 0.000 0.216 224 P C 1.849 179.222 177.300 0.122 0.000 1.153 224 P CA 2.288 65.466 63.100 0.129 0.000 0.858 224 P CB 0.315 32.070 31.700 0.091 0.000 0.789 225 A N -0.748 122.126 122.820 0.090 0.000 1.933 225 A HA -0.152 4.168 4.320 -0.000 0.000 0.218 225 A C 2.263 179.851 177.584 0.007 0.000 1.175 225 A CA 1.871 53.943 52.037 0.059 0.000 0.628 225 A CB -1.668 17.374 19.000 0.070 0.000 0.814 225 A HN 0.072 nan 8.150 nan 0.000 0.444 226 V N -2.137 117.739 119.914 -0.064 0.000 2.548 226 V HA -0.114 4.006 4.120 -0.000 0.000 0.249 226 V C 1.731 177.542 176.094 -0.472 0.000 1.055 226 V CA 1.589 63.687 62.300 -0.337 0.000 1.065 226 V CB -0.806 30.617 31.823 -0.665 0.000 0.681 226 V HN 0.572 nan 8.190 nan 0.000 0.462 227 F N -0.513 119.484 119.950 0.078 0.000 2.682 227 F HA 0.505 5.031 4.527 -0.000 0.000 0.308 227 F C 2.088 178.015 175.800 0.211 0.000 1.093 227 F CA 0.444 58.567 58.000 0.206 0.000 1.244 227 F CB -0.284 38.795 39.000 0.132 0.000 1.052 227 F HN 0.001 nan 8.300 nan 0.000 0.573 228 A N 0.821 123.774 122.820 0.221 0.000 1.978 228 A HA -0.223 4.096 4.320 -0.000 0.000 0.220 228 A C 2.080 179.725 177.584 0.103 0.000 1.170 228 A CA 2.057 54.183 52.037 0.148 0.000 0.636 228 A CB -0.754 18.300 19.000 0.091 0.000 0.810 228 A HN 0.482 nan 8.150 nan 0.000 0.448 229 D N -0.925 119.494 120.400 0.032 0.000 2.310 229 D HA -0.113 4.527 4.640 -0.000 0.000 0.212 229 D C 0.092 176.317 176.300 -0.124 0.000 0.965 229 D CA 0.196 54.148 54.000 -0.080 0.000 0.879 229 D CB -0.463 40.231 40.800 -0.176 0.000 0.921 229 D HN 0.417 nan 8.370 nan 0.000 0.510 230 F N 2.186 122.184 119.950 0.079 0.000 2.502 230 F HA 0.120 4.647 4.527 -0.000 0.000 0.371 230 F C 1.058 176.890 175.800 0.052 0.000 1.083 230 F CA -0.109 57.935 58.000 0.073 0.000 1.174 230 F CB 0.553 39.618 39.000 0.108 0.000 1.096 230 F HN -0.259 nan 8.300 nan 0.000 0.545 231 E N 3.670 123.982 120.200 0.187 0.000 2.156 231 E HA 0.296 4.646 4.350 -0.000 0.000 0.279 231 E C -0.689 175.979 176.600 0.115 0.000 0.965 231 E CA -0.616 55.854 56.400 0.118 0.000 0.789 231 E CB 2.335 32.074 29.700 0.064 0.000 1.098 231 E HN 0.207 nan 8.360 nan 0.000 0.397 232 V N 3.314 123.277 119.914 0.082 0.000 2.432 232 V HA 0.254 4.374 4.120 -0.000 0.000 0.275 232 V C 0.414 176.527 176.094 0.032 0.000 1.043 232 V CA -0.279 62.052 62.300 0.051 0.000 0.925 232 V CB 1.097 32.938 31.823 0.030 0.000 0.985 232 V HN 0.760 nan 8.190 nan 0.000 0.466 233 T N 0.717 115.284 114.554 0.022 0.000 2.887 233 T HA 0.536 4.886 4.350 -0.000 0.000 0.288 233 T C -0.283 174.416 174.700 -0.001 0.000 1.021 233 T CA -0.696 61.410 62.100 0.011 0.000 1.000 233 T CB 1.691 70.565 68.868 0.010 0.000 1.034 233 T HN 0.460 nan 8.240 nan 0.000 0.467 234 T N 3.259 117.810 114.554 -0.004 0.000 2.799 234 T HA 0.487 4.837 4.350 -0.000 0.000 0.286 234 T C 0.461 175.154 174.700 -0.012 0.000 0.973 234 T CA -0.624 61.470 62.100 -0.010 0.000 1.035 234 T CB 0.309 69.171 68.868 -0.009 0.000 0.932 234 T HN 0.441 nan 8.240 nan 0.000 0.469 235 L N 1.818 123.030 121.223 -0.018 0.000 2.479 235 L HA 0.378 4.718 4.340 -0.000 0.000 0.248 235 L C 2.057 178.916 176.870 -0.018 0.000 1.205 235 L CA -0.765 54.062 54.840 -0.021 0.000 0.817 235 L CB 0.104 42.145 42.059 -0.029 0.000 1.162 235 L HN 0.755 nan 8.230 nan 0.000 0.486 236 A N 0.568 123.377 122.820 -0.018 0.000 2.024 236 A HA -0.194 4.126 4.320 -0.000 0.000 0.220 236 A C 1.476 179.052 177.584 -0.014 0.000 1.164 236 A CA 1.812 53.840 52.037 -0.015 0.000 0.643 236 A CB -0.646 18.345 19.000 -0.015 0.000 0.806 236 A HN 0.911 nan 8.150 nan 0.000 0.451 237 D N -2.528 117.862 120.400 -0.017 0.000 2.328 237 D HA 0.279 4.919 4.640 -0.000 0.000 0.221 237 D C 1.166 177.456 176.300 -0.016 0.000 1.072 237 D CA 0.891 54.882 54.000 -0.016 0.000 0.850 237 D CB -0.501 40.288 40.800 -0.018 0.000 0.922 237 D HN 0.747 nan 8.370 nan 0.000 0.516 238 G N -0.279 108.511 108.800 -0.016 0.000 2.199 238 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.254 238 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.254 238 G C 0.494 175.383 174.900 -0.018 0.000 0.982 238 G CA 0.392 45.483 45.100 -0.015 0.000 0.632 238 G HN 0.474 nan 8.290 nan 0.000 0.529 239 T N 1.418 115.959 114.554 -0.022 0.000 2.898 239 T HA 0.491 4.841 4.350 -0.000 0.000 0.301 239 T C 0.262 174.946 174.700 -0.027 0.000 1.049 239 T CA 0.223 62.307 62.100 -0.026 0.000 1.095 239 T CB 1.430 70.280 68.868 -0.029 0.000 0.976 239 T HN 0.419 nan 8.240 nan 0.000 0.539 240 E N 0.751 120.933 120.200 -0.030 0.000 2.214 240 E HA 0.613 4.963 4.350 -0.000 0.000 0.274 240 E C -0.912 175.668 176.600 -0.033 0.000 0.977 240 E CA -0.743 55.640 56.400 -0.028 0.000 0.827 240 E CB 1.724 31.408 29.700 -0.027 0.000 1.130 240 E HN 0.193 nan 8.360 nan 0.000 0.394 241 V N 1.079 120.979 119.914 -0.023 0.000 3.001 241 V HA 0.761 4.880 4.120 -0.000 0.000 0.314 241 V C -0.884 175.215 176.094 0.008 0.000 1.099 241 V CA -0.726 61.561 62.300 -0.021 0.000 0.989 241 V CB 2.007 33.815 31.823 -0.025 0.000 1.040 241 V HN 0.789 nan 8.190 nan 0.000 0.434 242 A N 1.791 124.627 122.820 0.027 0.000 2.371 242 A HA 0.903 5.223 4.320 -0.000 0.000 0.311 242 A C -0.419 177.286 177.584 0.201 0.000 1.068 242 A CA -0.465 51.639 52.037 0.112 0.000 0.744 242 A CB 1.662 20.708 19.000 0.077 0.000 1.239 242 A HN 0.759 nan 8.150 nan 0.000 0.435 243 T N 0.829 115.519 114.554 0.227 0.000 2.906 243 T HA 0.723 5.073 4.350 -0.000 0.000 0.295 243 T C -0.441 174.311 174.700 0.086 0.000 1.061 243 T CA -0.581 61.623 62.100 0.174 0.000 1.000 243 T CB 1.683 70.597 68.868 0.077 0.000 1.103 243 T HN 0.947 nan 8.240 nan 0.000 0.486 244 S N 1.523 117.176 115.700 -0.078 0.000 2.547 244 S HA 0.686 5.155 4.470 -0.000 0.000 0.281 244 S C -2.440 172.059 174.600 -0.167 0.000 1.118 244 S CA -1.138 56.883 58.200 -0.298 0.000 0.947 244 S CB 0.240 62.901 63.200 -0.898 0.000 1.053 244 S HN 0.559 nan 8.310 nan 0.000 0.482 245 P HA 0.000 nan 4.420 nan 0.000 0.216 245 P CA 0.000 63.056 63.100 -0.073 0.000 0.800 245 P CB 0.000 31.664 31.700 -0.060 0.000 0.726