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 3gkf_1_N DATA FIRST_RESID 10 DATA SEQUENCE GKDFRTDQPQ KNIPFTLKGC GALDWGMQSR LSRIFNPKTG KTVMLAFDHG DATA SEQUENCE YFQGPTTGLE RIDINIAPLF EHADVLMCTR GILRSVVPPA TNRPVVLRAS DATA SEQUENCE GANSILAELS NEAVALSMDD AVRLNSCAVA AQVYIGSEYE HQSIKNIIQL DATA SEQUENCE VDAGMKVGMP TMAVTGVXXX XXRDQRYFSL ATRIAAEMGA QIIKTYYVEK DATA SEQUENCE GFERIVAGCP VPIVIAGGKK LPEREALEMC WQAIDQGASG VDMGRNIFQS DATA SEQUENCE DHPVAMMKAV QAVVHHNETA DRAYELYLSE K 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 10 G HA2 0.000 nan 3.960 nan 0.000 0.244 10 G HA3 0.000 3.780 3.960 -0.300 0.000 0.244 10 G C 0.000 174.913 174.900 0.023 0.000 0.946 10 G CA 0.000 45.117 45.100 0.029 0.000 0.502 11 K N 0.672 121.103 120.400 0.052 0.000 2.164 11 K HA 0.513 4.653 4.320 -0.300 0.000 0.258 11 K C -1.612 175.011 176.600 0.038 0.000 0.951 11 K CA -0.764 55.528 56.287 0.009 0.000 0.844 11 K CB 1.937 34.472 32.500 0.058 0.000 1.099 11 K HN 0.055 nan 8.250 nan 0.000 0.435 12 D N 2.413 122.759 120.400 -0.090 0.000 2.440 12 D HA 0.206 4.666 4.640 -0.300 0.000 0.239 12 D C -0.481 175.746 176.300 -0.122 0.000 1.084 12 D CA -0.443 53.547 54.000 -0.017 0.000 0.843 12 D CB 0.523 41.314 40.800 -0.015 0.000 1.097 12 D HN 0.359 nan 8.370 nan 0.000 0.531 13 F N 2.023 121.974 119.950 0.002 0.000 2.765 13 F HA 0.199 4.546 4.527 -0.300 0.000 0.302 13 F C 1.367 177.169 175.800 0.003 0.000 1.111 13 F CA -0.480 57.521 58.000 0.002 0.000 1.359 13 F CB 0.078 39.078 39.000 0.001 0.000 1.097 13 F HN 0.325 nan 8.300 nan 0.000 0.577 14 R N 1.367 121.954 120.500 0.144 0.000 3.188 14 R HA -0.223 3.937 4.340 -0.300 0.000 0.247 14 R C 0.639 176.995 176.300 0.094 0.000 0.918 14 R CA 0.836 56.988 56.100 0.086 0.000 0.629 14 R CB -2.180 28.149 30.300 0.049 0.000 1.087 14 R HN 0.420 nan 8.270 nan 0.000 0.462 15 T N -2.148 112.467 114.554 0.101 0.000 2.962 15 T HA -0.174 3.996 4.350 -0.300 0.000 0.270 15 T C 1.258 175.984 174.700 0.044 0.000 1.088 15 T CA 1.030 63.171 62.100 0.069 0.000 1.127 15 T CB -0.250 68.645 68.868 0.045 0.000 0.883 15 T HN 0.639 nan 8.240 nan 0.000 0.493 16 D N 0.628 121.052 120.400 0.040 0.000 2.348 16 D HA -0.064 4.396 4.640 -0.300 0.000 0.216 16 D C 0.915 177.231 176.300 0.027 0.000 0.970 16 D CA 0.375 54.392 54.000 0.028 0.000 0.889 16 D CB -0.141 40.674 40.800 0.025 0.000 0.912 16 D HN 0.417 nan 8.370 nan 0.000 0.524 17 Q N 1.214 121.034 119.800 0.033 0.000 2.339 17 Q HA 0.329 4.489 4.340 -0.300 0.000 0.268 17 Q C -2.641 173.379 176.000 0.033 0.000 1.027 17 Q CA -1.878 53.942 55.803 0.029 0.000 0.759 17 Q CB 2.535 31.289 28.738 0.028 0.000 1.244 17 Q HN 0.043 nan 8.270 nan 0.000 0.464 18 P HA 0.070 nan 4.420 nan 0.000 0.292 18 P C -1.056 176.261 177.300 0.029 0.000 1.287 18 P CA -0.487 62.631 63.100 0.029 0.000 0.800 18 P CB 1.083 32.797 31.700 0.023 0.000 0.945 19 Q N 2.766 122.586 119.800 0.032 0.000 2.283 19 Q HA 0.013 4.173 4.340 -0.300 0.000 0.301 19 Q C -0.741 175.276 176.000 0.028 0.000 1.063 19 Q CA 0.676 56.498 55.803 0.032 0.000 0.952 19 Q CB 0.366 29.125 28.738 0.034 0.000 1.166 19 Q HN 0.325 nan 8.270 nan 0.000 0.381 20 K N 3.193 123.611 120.400 0.029 0.000 2.422 20 K HA 0.360 4.500 4.320 -0.300 0.000 0.251 20 K C -1.266 175.354 176.600 0.034 0.000 0.933 20 K CA -0.870 55.434 56.287 0.028 0.000 0.798 20 K CB 1.264 33.779 32.500 0.025 0.000 1.238 20 K HN 0.612 nan 8.250 nan 0.000 0.428 21 N N 2.445 121.165 118.700 0.035 0.000 2.458 21 N HA 0.221 4.781 4.740 -0.300 0.000 0.270 21 N C -0.730 174.808 175.510 0.047 0.000 1.102 21 N CA -0.213 52.863 53.050 0.043 0.000 0.967 21 N CB 0.512 39.024 38.487 0.041 0.000 1.078 21 N HN 0.402 nan 8.380 nan 0.000 0.471 22 I N 3.958 124.563 120.570 0.060 0.000 2.452 22 I HA 0.154 4.143 4.170 -0.300 0.000 0.287 22 I C -1.546 174.618 176.117 0.078 0.000 1.079 22 I CA -1.265 60.073 61.300 0.063 0.000 1.387 22 I CB 0.187 38.230 38.000 0.071 0.000 1.404 22 I HN 0.370 nan 8.210 nan 0.000 0.522 23 P HA 0.104 nan 4.420 nan 0.000 0.272 23 P C -0.990 176.377 177.300 0.112 0.000 1.223 23 P CA -0.221 62.922 63.100 0.071 0.000 0.784 23 P CB 0.355 32.072 31.700 0.027 0.000 0.923 24 F N 1.782 121.707 119.950 -0.041 0.000 2.361 24 F HA 0.245 4.593 4.527 -0.298 0.000 0.364 24 F C 1.280 177.038 175.800 -0.069 0.000 1.117 24 F CA -0.237 57.725 58.000 -0.063 0.000 1.071 24 F CB 0.908 39.861 39.000 -0.078 0.000 1.188 24 F HN 0.302 nan 8.300 nan 0.000 0.464 25 T N 2.763 117.055 114.554 -0.435 0.000 3.057 25 T HA 0.093 4.263 4.350 -0.300 0.000 0.254 25 T C 0.724 175.227 174.700 -0.329 0.000 1.094 25 T CA -0.173 61.758 62.100 -0.281 0.000 1.088 25 T CB -0.202 68.535 68.868 -0.219 0.000 0.934 25 T HN 0.366 nan 8.240 nan 0.000 0.497 26 L N 2.913 123.794 121.223 -0.569 0.000 2.615 26 L HA 0.127 4.287 4.340 -0.300 0.000 0.284 26 L C 0.568 177.299 176.870 -0.232 0.000 1.237 26 L CA 0.043 54.630 54.840 -0.421 0.000 0.905 26 L CB -0.076 41.703 42.059 -0.466 0.000 1.149 26 L HN 0.236 nan 8.230 nan 0.000 0.499 27 K N 4.771 125.028 120.400 -0.239 0.000 2.419 27 K HA 0.260 4.399 4.320 -0.300 0.000 0.282 27 K C 1.014 177.535 176.600 -0.131 0.000 1.056 27 K CA 0.784 56.970 56.287 -0.169 0.000 1.035 27 K CB -0.220 32.173 32.500 -0.178 0.000 0.921 27 K HN 0.971 nan 8.250 nan 0.000 0.472 28 G N 3.178 111.930 108.800 -0.079 0.000 2.148 28 G HA2 -0.273 3.507 3.960 -0.300 0.000 0.254 28 G HA3 -0.273 3.507 3.960 -0.300 0.000 0.254 28 G C 0.333 175.214 174.900 -0.032 0.000 0.981 28 G CA 0.219 45.285 45.100 -0.057 0.000 0.670 28 G HN 0.680 nan 8.290 nan 0.000 0.528 29 C N 0.788 120.092 119.300 0.007 0.000 2.742 29 C HA 0.604 4.884 4.460 -0.300 0.000 0.283 29 C C 2.258 177.329 174.990 0.136 0.000 1.451 29 C CA 0.097 59.156 59.018 0.067 0.000 1.785 29 C CB -0.375 27.450 27.740 0.141 0.000 2.664 29 C HN 0.738 nan 8.230 nan 0.000 0.544 30 G N 0.397 109.253 108.800 0.094 0.000 2.813 30 G HA2 0.293 4.073 3.960 -0.300 0.000 0.209 30 G HA3 0.293 4.073 3.960 -0.300 0.000 0.209 30 G C 0.953 175.859 174.900 0.010 0.000 1.150 30 G CA 0.897 46.057 45.100 0.101 0.000 0.785 30 G HN 0.617 nan 8.290 nan 0.000 0.535 31 A N 0.434 123.242 122.820 -0.020 0.000 2.855 31 A HA 0.700 4.840 4.320 -0.300 0.000 0.301 31 A C -0.082 177.467 177.584 -0.058 0.000 1.076 31 A CA -0.382 51.635 52.037 -0.034 0.000 1.004 31 A CB -0.026 18.961 19.000 -0.022 0.000 1.152 31 A HN 0.196 nan 8.150 nan 0.000 0.531 32 L N -0.354 120.806 121.223 -0.106 0.000 2.354 32 L HA 0.429 4.589 4.340 -0.300 0.000 0.269 32 L C -0.126 176.665 176.870 -0.133 0.000 1.005 32 L CA -1.087 53.682 54.840 -0.118 0.000 0.819 32 L CB 1.734 43.704 42.059 -0.148 0.000 1.311 32 L HN 0.336 nan 8.230 nan 0.000 0.423 33 D N 0.218 120.574 120.400 -0.074 0.000 2.362 33 D HA -0.115 4.345 4.640 -0.300 0.000 0.238 33 D C 0.641 176.927 176.300 -0.023 0.000 1.212 33 D CA 0.348 54.337 54.000 -0.018 0.000 0.902 33 D CB 0.861 41.672 40.800 0.017 0.000 1.180 33 D HN 0.440 nan 8.370 nan 0.000 0.445 34 W N 1.979 123.207 121.300 -0.120 0.000 2.335 34 W HA -0.098 4.383 4.660 -0.299 0.000 0.311 34 W C 2.147 178.596 176.519 -0.116 0.000 1.213 34 W CA 1.898 59.164 57.345 -0.131 0.000 1.274 34 W CB -0.537 28.871 29.460 -0.085 0.000 1.148 34 W HN 0.552 nan 8.180 nan 0.000 0.498 35 G N 0.333 109.365 108.800 0.387 0.000 2.440 35 G HA2 -0.359 3.421 3.960 -0.300 0.000 0.218 35 G HA3 -0.359 3.421 3.960 -0.300 0.000 0.218 35 G C 1.451 176.342 174.900 -0.015 0.000 1.154 35 G CA 1.214 46.477 45.100 0.271 0.000 0.767 35 G HN 0.399 nan 8.290 nan 0.000 0.552 36 M N -0.095 119.471 119.600 -0.056 0.000 2.132 36 M HA -0.018 4.282 4.480 -0.300 0.000 0.263 36 M C 2.677 178.867 176.300 -0.184 0.000 1.065 36 M CA 1.441 56.685 55.300 -0.093 0.000 1.122 36 M CB -0.088 32.466 32.600 -0.076 0.000 1.365 36 M HN 0.237 nan 8.290 nan 0.000 0.411 37 Q N -0.945 118.642 119.800 -0.355 0.000 2.170 37 Q HA -0.167 3.993 4.340 -0.300 0.000 0.203 37 Q C 2.179 177.920 176.000 -0.431 0.000 0.976 37 Q CA 1.704 57.167 55.803 -0.568 0.000 0.858 37 Q CB -0.169 27.903 28.738 -1.111 0.000 0.907 37 Q HN 0.587 nan 8.270 nan 0.000 0.433 38 S N 0.481 115.852 115.700 -0.547 0.000 2.355 38 S HA -0.131 4.158 4.470 -0.300 0.000 0.222 38 S C 1.851 176.348 174.600 -0.173 0.000 1.031 38 S CA 0.989 58.887 58.200 -0.503 0.000 0.993 38 S CB 0.060 62.850 63.200 -0.683 0.000 0.859 38 S HN 0.270 nan 8.310 nan 0.000 0.453 39 R N 0.318 120.756 120.500 -0.103 0.000 2.081 39 R HA 0.045 4.205 4.340 -0.300 0.000 0.235 39 R C 2.354 178.666 176.300 0.019 0.000 1.131 39 R CA 1.524 57.609 56.100 -0.026 0.000 0.960 39 R CB -0.477 29.815 30.300 -0.013 0.000 0.856 39 R HN 0.407 nan 8.270 nan 0.000 0.436 40 L N -0.024 121.226 121.223 0.045 0.000 2.131 40 L HA -0.145 4.015 4.340 -0.300 0.000 0.210 40 L C 2.170 179.173 176.870 0.223 0.000 1.092 40 L CA 0.993 55.937 54.840 0.172 0.000 0.759 40 L CB -0.220 41.942 42.059 0.172 0.000 0.903 40 L HN 0.146 nan 8.230 nan 0.000 0.435 41 S N -0.814 114.972 115.700 0.143 0.000 2.453 41 S HA -0.045 4.245 4.470 -0.300 0.000 0.231 41 S C 2.008 176.654 174.600 0.076 0.000 1.005 41 S CA 0.614 58.894 58.200 0.133 0.000 0.949 41 S CB -0.063 63.197 63.200 0.100 0.000 0.774 41 S HN 0.341 nan 8.310 nan 0.000 0.510 42 R N 0.627 121.154 120.500 0.044 0.000 2.075 42 R HA 0.061 4.221 4.340 -0.300 0.000 0.232 42 R C 2.013 178.313 176.300 -0.000 0.000 1.126 42 R CA 1.106 57.217 56.100 0.019 0.000 0.963 42 R CB -0.346 29.956 30.300 0.004 0.000 0.858 42 R HN 0.418 nan 8.270 nan 0.000 0.435 43 I N -0.361 120.206 120.570 -0.004 0.000 2.206 43 I HA -0.130 3.860 4.170 -0.300 0.000 0.239 43 I C 0.350 176.309 176.117 -0.263 0.000 1.078 43 I CA 0.885 62.093 61.300 -0.153 0.000 1.367 43 I CB -0.040 37.843 38.000 -0.194 0.000 1.078 43 I HN -0.085 nan 8.210 nan 0.000 0.413 44 F N 2.060 121.998 119.950 -0.019 0.000 2.405 44 F HA 0.233 4.578 4.527 -0.303 0.000 0.355 44 F C 0.749 176.505 175.800 -0.073 0.000 1.121 44 F CA -0.768 57.202 58.000 -0.050 0.000 1.112 44 F CB 0.159 39.117 39.000 -0.070 0.000 1.126 44 F HN 0.010 nan 8.300 nan 0.000 0.481 45 N N 5.672 124.399 118.700 0.044 0.000 2.411 45 N HA -0.011 4.548 4.740 -0.300 0.000 0.261 45 N C -1.888 173.596 175.510 -0.044 0.000 1.248 45 N CA -0.994 52.048 53.050 -0.015 0.000 0.885 45 N CB 1.309 39.740 38.487 -0.093 0.000 1.062 45 N HN 0.225 nan 8.380 nan 0.000 0.471 46 P HA -0.095 nan 4.420 nan 0.000 0.217 46 P C 1.069 178.308 177.300 -0.102 0.000 1.150 46 P CA 1.224 64.266 63.100 -0.097 0.000 0.832 46 P CB 0.352 32.017 31.700 -0.058 0.000 0.787 47 K N -0.503 119.857 120.400 -0.066 0.000 2.002 47 K HA -0.076 4.063 4.320 -0.300 0.000 0.209 47 K C 2.096 178.643 176.600 -0.088 0.000 1.048 47 K CA 2.302 58.554 56.287 -0.058 0.000 0.930 47 K CB -1.525 30.964 32.500 -0.018 0.000 0.714 47 K HN 0.310 nan 8.250 nan 0.000 0.438 48 T N -3.196 111.279 114.554 -0.132 0.000 3.037 48 T HA 0.181 4.351 4.350 -0.300 0.000 0.251 48 T C 1.246 175.847 174.700 -0.164 0.000 1.079 48 T CA 0.822 62.819 62.100 -0.171 0.000 1.067 48 T CB 0.297 68.983 68.868 -0.304 0.000 0.948 48 T HN 0.356 nan 8.240 nan 0.000 0.496 49 G N 1.251 109.966 108.800 -0.142 0.000 2.176 49 G HA2 -0.217 3.563 3.960 -0.300 0.000 0.252 49 G HA3 -0.217 3.563 3.960 -0.300 0.000 0.252 49 G C -0.166 174.739 174.900 0.009 0.000 1.024 49 G CA 0.489 45.528 45.100 -0.101 0.000 0.755 49 G HN 0.762 nan 8.290 nan 0.000 0.507 50 K N -1.390 119.001 120.400 -0.016 0.000 2.495 50 K HA 0.806 4.946 4.320 -0.300 0.000 0.268 50 K C -0.721 175.855 176.600 -0.039 0.000 1.008 50 K CA -0.530 55.781 56.287 0.041 0.000 0.882 50 K CB 2.243 34.669 32.500 -0.123 0.000 1.443 50 K HN 0.122 nan 8.250 nan 0.000 0.447 51 T N 0.143 114.694 114.554 -0.005 0.000 2.916 51 T HA 0.456 4.626 4.350 -0.300 0.000 0.305 51 T C -1.748 172.980 174.700 0.046 0.000 1.119 51 T CA -0.574 61.497 62.100 -0.048 0.000 1.008 51 T CB 1.369 69.958 68.868 -0.465 0.000 1.129 51 T HN 0.172 nan 8.240 nan 0.000 0.480 52 V N 5.425 125.380 119.914 0.069 0.000 2.334 52 V HA 0.523 4.463 4.120 -0.300 0.000 0.281 52 V C 0.058 176.156 176.094 0.007 0.000 1.016 52 V CA -0.674 61.641 62.300 0.025 0.000 0.832 52 V CB 1.256 33.071 31.823 -0.012 0.000 0.999 52 V HN 0.875 nan 8.190 nan 0.000 0.439 53 M N 6.133 125.740 119.600 0.012 0.000 2.205 53 M HA 0.582 4.882 4.480 -0.300 0.000 0.344 53 M C -1.509 174.851 176.300 0.099 0.000 1.085 53 M CA -0.922 54.391 55.300 0.020 0.000 1.001 53 M CB 1.561 34.147 32.600 -0.023 0.000 1.626 53 M HN 0.572 nan 8.290 nan 0.000 0.442 54 L N 5.743 127.060 121.223 0.156 0.000 2.287 54 L HA 0.635 4.795 4.340 -0.300 0.000 0.280 54 L C -0.875 176.201 176.870 0.343 0.000 1.055 54 L CA 0.049 55.053 54.840 0.273 0.000 0.863 54 L CB 0.701 42.954 42.059 0.323 0.000 1.245 54 L HN 0.749 nan 8.230 nan 0.000 0.432 55 A N 5.378 128.372 122.820 0.289 0.000 2.260 55 A HA 0.614 4.754 4.320 -0.300 0.000 0.308 55 A C -0.495 177.244 177.584 0.259 0.000 1.254 55 A CA -0.469 51.658 52.037 0.149 0.000 0.874 55 A CB -0.202 18.831 19.000 0.056 0.000 1.153 55 A HN 0.729 nan 8.150 nan 0.000 0.527 56 F N 1.396 121.334 119.950 -0.021 0.000 2.679 56 F HA 0.320 4.666 4.527 -0.302 0.000 0.354 56 F C 0.290 176.085 175.800 -0.009 0.000 1.423 56 F CA -0.935 57.031 58.000 -0.057 0.000 1.141 56 F CB 0.566 39.483 39.000 -0.139 0.000 1.168 56 F HN 0.455 nan 8.300 nan 0.000 0.530 57 D N -1.067 119.198 120.400 -0.225 0.000 2.369 57 D HA -0.088 4.372 4.640 -0.300 0.000 0.211 57 D C 1.275 177.663 176.300 0.147 0.000 1.077 57 D CA 0.148 54.089 54.000 -0.097 0.000 0.842 57 D CB -0.692 40.027 40.800 -0.135 0.000 0.947 57 D HN 0.515 nan 8.370 nan 0.000 0.509 58 H N 1.201 120.391 119.070 0.199 0.000 2.457 58 H HA -0.041 4.335 4.556 -0.301 0.000 0.297 58 H C 2.195 177.480 175.328 -0.071 0.000 1.092 58 H CA 1.254 57.376 56.048 0.122 0.000 1.309 58 H CB -0.380 29.414 29.762 0.054 0.000 1.382 58 H HN 0.335 nan 8.280 nan 0.000 0.535 59 G N 1.652 110.538 108.800 0.144 0.000 2.532 59 G HA2 -0.339 3.440 3.960 -0.300 0.000 0.222 59 G HA3 -0.339 3.440 3.960 -0.300 0.000 0.222 59 G C 1.569 176.518 174.900 0.082 0.000 1.102 59 G CA 1.039 46.176 45.100 0.062 0.000 0.742 59 G HN 0.659 nan 8.290 nan 0.000 0.577 60 Y N 0.930 121.317 120.300 0.144 0.000 2.274 60 Y HA 0.033 4.402 4.550 -0.301 0.000 0.290 60 Y C 1.917 177.990 175.900 0.289 0.000 1.145 60 Y CA 1.228 59.443 58.100 0.192 0.000 1.203 60 Y CB -0.606 37.961 38.460 0.178 0.000 0.984 60 Y HN 0.321 nan 8.280 nan 0.000 0.533 61 F N -1.831 117.886 119.950 -0.388 0.000 2.746 61 F HA 0.463 4.809 4.527 -0.301 0.000 0.320 61 F C 1.364 177.088 175.800 -0.128 0.000 1.097 61 F CA -0.423 57.432 58.000 -0.241 0.000 1.195 61 F CB -0.043 38.735 39.000 -0.371 0.000 1.056 61 F HN -0.028 nan 8.300 nan 0.000 0.562 62 Q N 1.376 120.770 119.800 -0.677 0.000 2.280 62 Q HA 0.376 4.536 4.340 -0.300 0.000 0.228 62 Q C 1.180 177.036 176.000 -0.240 0.000 0.857 62 Q CA 0.289 55.742 55.803 -0.583 0.000 0.939 62 Q CB 1.260 29.545 28.738 -0.756 0.000 1.114 62 Q HN 0.605 nan 8.270 nan 0.000 0.514 63 G N 2.106 110.825 108.800 -0.136 0.000 2.598 63 G HA2 -0.238 3.542 3.960 -0.300 0.000 0.244 63 G HA3 -0.238 3.542 3.960 -0.300 0.000 0.244 63 G C -2.531 172.343 174.900 -0.043 0.000 1.302 63 G CA -0.724 44.343 45.100 -0.055 0.000 0.903 63 G HN 0.104 nan 8.290 nan 0.000 0.575 64 P HA 0.345 nan 4.420 nan 0.000 0.237 64 P C 0.486 177.776 177.300 -0.016 0.000 1.788 64 P CA 0.075 63.171 63.100 -0.007 0.000 1.061 64 P CB 0.212 31.912 31.700 -0.000 0.000 1.967 65 T N 1.654 116.191 114.554 -0.028 0.000 2.855 65 T HA 0.045 4.215 4.350 -0.300 0.000 0.322 65 T C 0.604 175.312 174.700 0.014 0.000 1.088 65 T CA 0.474 62.559 62.100 -0.026 0.000 1.104 65 T CB -0.032 68.808 68.868 -0.047 0.000 0.996 65 T HN 0.232 nan 8.240 nan 0.000 0.549 66 T N 2.539 117.104 114.554 0.018 0.000 2.867 66 T HA 0.384 4.554 4.350 -0.300 0.000 0.297 66 T C 1.520 176.283 174.700 0.105 0.000 0.989 66 T CA 0.497 62.620 62.100 0.037 0.000 1.159 66 T CB 0.282 69.158 68.868 0.014 0.000 0.928 66 T HN 0.969 nan 8.240 nan 0.000 0.538 67 G N 2.469 111.330 108.800 0.102 0.000 2.217 67 G HA2 -0.242 3.538 3.960 -0.300 0.000 0.246 67 G HA3 -0.242 3.538 3.960 -0.300 0.000 0.246 67 G C 0.545 175.535 174.900 0.150 0.000 0.990 67 G CA 0.123 45.332 45.100 0.182 0.000 0.627 67 G HN 0.678 nan 8.290 nan 0.000 0.522 68 L N 0.295 121.563 121.223 0.074 0.000 2.857 68 L HA 0.424 4.584 4.340 -0.300 0.000 0.249 68 L C 1.933 178.811 176.870 0.013 0.000 1.172 68 L CA 0.205 55.043 54.840 -0.003 0.000 0.980 68 L CB 0.432 42.487 42.059 -0.007 0.000 1.299 68 L HN 0.090 nan 8.230 nan 0.000 0.535 69 E N 1.004 121.215 120.200 0.017 0.000 2.049 69 E HA -0.090 4.080 4.350 -0.300 0.000 0.198 69 E C 0.558 177.162 176.600 0.007 0.000 1.007 69 E CA 1.193 57.600 56.400 0.011 0.000 0.809 69 E CB 0.092 29.796 29.700 0.007 0.000 0.749 69 E HN 0.166 nan 8.360 nan 0.000 0.450 70 R N 0.730 121.227 120.500 -0.005 0.000 2.415 70 R HA 0.198 4.357 4.340 -0.300 0.000 0.292 70 R C 0.457 176.736 176.300 -0.035 0.000 1.295 70 R CA -0.212 55.881 56.100 -0.011 0.000 1.137 70 R CB 0.715 31.005 30.300 -0.016 0.000 1.135 70 R HN 0.117 nan 8.270 nan 0.000 0.560 71 I N 1.653 122.208 120.570 -0.024 0.000 2.248 71 I HA -0.310 3.680 4.170 -0.300 0.000 0.248 71 I C 1.837 177.896 176.117 -0.095 0.000 1.107 71 I CA 1.654 62.912 61.300 -0.071 0.000 1.373 71 I CB -0.566 37.452 38.000 0.029 0.000 1.055 71 I HN 0.490 nan 8.210 nan 0.000 0.418 72 D N 0.442 120.823 120.400 -0.032 0.000 2.219 72 D HA -0.163 4.297 4.640 -0.300 0.000 0.205 72 D C 2.084 178.340 176.300 -0.073 0.000 0.970 72 D CA 1.152 55.138 54.000 -0.024 0.000 0.851 72 D CB -0.198 40.607 40.800 0.008 0.000 0.943 72 D HN 0.378 nan 8.370 nan 0.000 0.488 73 I N -0.235 120.286 120.570 -0.081 0.000 3.132 73 I HA -0.039 3.951 4.170 -0.300 0.000 0.255 73 I C 2.097 178.141 176.117 -0.122 0.000 1.118 73 I CA 0.073 61.322 61.300 -0.086 0.000 1.463 73 I CB 0.039 38.007 38.000 -0.054 0.000 1.356 73 I HN -0.180 nan 8.210 nan 0.000 0.463 74 N N 0.849 119.481 118.700 -0.114 0.000 2.058 74 N HA -0.115 4.444 4.740 -0.300 0.000 0.191 74 N C 1.606 176.999 175.510 -0.195 0.000 1.037 74 N CA 1.607 54.588 53.050 -0.116 0.000 0.848 74 N CB 0.104 38.547 38.487 -0.073 0.000 1.021 74 N HN 0.151 nan 8.380 nan 0.000 0.422 75 I N -0.213 120.173 120.570 -0.307 0.000 3.035 75 I HA 0.146 4.136 4.170 -0.300 0.000 0.271 75 I C 2.088 177.631 176.117 -0.956 0.000 1.190 75 I CA 0.408 61.400 61.300 -0.513 0.000 1.472 75 I CB -1.471 36.152 38.000 -0.628 0.000 1.116 75 I HN 0.047 nan 8.210 nan 0.000 0.443 76 A N 2.736 125.036 122.820 -0.866 0.000 1.903 76 A HA -0.161 3.979 4.320 -0.300 0.000 0.219 76 A C 0.039 177.122 177.584 -0.834 0.000 1.191 76 A CA 2.068 53.465 52.037 -1.066 0.000 0.638 76 A CB -2.143 16.644 19.000 -0.355 0.000 0.823 76 A HN 0.298 nan 8.150 nan 0.000 0.451 77 P HA -0.080 nan 4.420 nan 0.000 0.222 77 P C 1.271 178.485 177.300 -0.144 0.000 1.147 77 P CA 0.766 63.738 63.100 -0.213 0.000 0.790 77 P CB -0.165 31.462 31.700 -0.122 0.000 0.780 78 L N -2.688 118.363 121.223 -0.286 0.000 2.341 78 L HA -0.022 4.138 4.340 -0.300 0.000 0.214 78 L C 2.264 179.193 176.870 0.098 0.000 1.115 78 L CA 0.621 55.439 54.840 -0.036 0.000 0.820 78 L CB -0.807 41.196 42.059 -0.093 0.000 0.944 78 L HN -0.120 nan 8.230 nan 0.000 0.452 79 F N 1.488 121.439 119.950 0.002 0.000 2.091 79 F HA -0.253 4.093 4.527 -0.301 0.000 0.299 79 F C 2.519 178.284 175.800 -0.058 0.000 1.103 79 F CA 1.371 59.363 58.000 -0.014 0.000 1.228 79 F CB -1.097 37.888 39.000 -0.025 0.000 0.984 79 F HN 0.269 nan 8.300 nan 0.000 0.477 80 E N -0.870 119.330 120.200 0.001 0.000 2.265 80 E HA -0.195 3.975 4.350 -0.300 0.000 0.196 80 E C 0.979 177.406 176.600 -0.288 0.000 0.996 80 E CA 1.530 57.806 56.400 -0.208 0.000 0.832 80 E CB -0.663 28.815 29.700 -0.370 0.000 0.756 80 E HN 0.561 nan 8.360 nan 0.000 0.491 81 H N 0.268 119.378 119.070 0.067 0.000 2.517 81 H HA 0.498 4.875 4.556 -0.299 0.000 0.282 81 H C 0.134 175.481 175.328 0.032 0.000 1.023 81 H CA 0.217 56.287 56.048 0.035 0.000 1.169 81 H CB 0.337 30.114 29.762 0.025 0.000 1.454 81 H HN 0.143 nan 8.280 nan 0.000 0.556 82 A N 0.661 123.554 122.820 0.122 0.000 2.340 82 A HA 0.264 4.404 4.320 -0.300 0.000 0.331 82 A C 0.464 178.073 177.584 0.043 0.000 1.140 82 A CA -0.664 51.431 52.037 0.097 0.000 0.801 82 A CB 1.441 20.533 19.000 0.153 0.000 1.234 82 A HN 0.005 nan 8.150 nan 0.000 0.469 83 D N -0.188 120.222 120.400 0.016 0.000 2.137 83 D HA 0.056 4.516 4.640 -0.300 0.000 0.202 83 D C 0.326 176.616 176.300 -0.018 0.000 0.970 83 D CA 1.778 55.779 54.000 0.002 0.000 0.837 83 D CB 0.435 41.240 40.800 0.008 0.000 0.981 83 D HN 0.306 nan 8.370 nan 0.000 0.475 84 V N 0.557 120.458 119.914 -0.022 0.000 2.932 84 V HA 0.356 4.295 4.120 -0.300 0.000 0.307 84 V C -1.559 174.533 176.094 -0.004 0.000 1.147 84 V CA -0.814 61.459 62.300 -0.044 0.000 0.951 84 V CB 2.132 33.889 31.823 -0.109 0.000 1.031 84 V HN -0.112 nan 8.190 nan 0.000 0.426 85 L N 5.876 127.088 121.223 -0.018 0.000 2.344 85 L HA 0.694 4.854 4.340 -0.300 0.000 0.272 85 L C -0.302 176.505 176.870 -0.106 0.000 1.035 85 L CA -0.570 54.284 54.840 0.023 0.000 0.807 85 L CB 1.790 43.849 42.059 0.001 0.000 1.237 85 L HN 0.744 nan 8.230 nan 0.000 0.442 86 M N 4.068 123.541 119.600 -0.211 0.000 2.165 86 M HA 0.570 4.870 4.480 -0.300 0.000 0.283 86 M C -1.070 174.817 176.300 -0.689 0.000 0.978 86 M CA -0.256 54.842 55.300 -0.337 0.000 0.948 86 M CB 1.281 33.757 32.600 -0.207 0.000 1.599 86 M HN 0.912 nan 8.290 nan 0.000 0.450 87 C N 0.049 118.986 119.300 -0.604 0.000 3.316 87 C HA 0.896 5.176 4.460 -0.300 0.000 0.360 87 C C 0.423 175.231 174.990 -0.303 0.000 1.560 87 C CA -0.289 58.348 59.018 -0.635 0.000 1.229 87 C CB 1.352 28.575 27.740 -0.861 0.000 1.823 87 C HN 0.915 nan 8.230 nan 0.000 0.440 88 T N -1.009 113.432 114.554 -0.189 0.000 2.816 88 T HA 0.388 4.558 4.350 -0.300 0.000 0.282 88 T C 1.106 175.756 174.700 -0.084 0.000 0.993 88 T CA 0.005 62.041 62.100 -0.107 0.000 0.994 88 T CB 0.649 69.501 68.868 -0.026 0.000 1.025 88 T HN 1.098 nan 8.240 nan 0.000 0.529 89 R N 0.227 120.688 120.500 -0.065 0.000 2.148 89 R HA 0.103 4.263 4.340 -0.300 0.000 0.223 89 R C 2.277 178.566 176.300 -0.018 0.000 1.088 89 R CA 1.162 57.234 56.100 -0.047 0.000 0.985 89 R CB -1.135 29.139 30.300 -0.044 0.000 0.880 89 R HN 0.696 nan 8.270 nan 0.000 0.451 90 G N 1.992 110.790 108.800 -0.004 0.000 2.433 90 G HA2 -0.158 3.622 3.960 -0.300 0.000 0.216 90 G HA3 -0.158 3.622 3.960 -0.300 0.000 0.216 90 G C 1.489 176.407 174.900 0.031 0.000 1.186 90 G CA 0.660 45.770 45.100 0.017 0.000 0.779 90 G HN 0.149 nan 8.290 nan 0.000 0.543 91 I N 0.478 121.073 120.570 0.042 0.000 2.252 91 I HA -0.069 3.920 4.170 -0.300 0.000 0.245 91 I C 2.698 178.865 176.117 0.083 0.000 1.102 91 I CA 0.790 62.141 61.300 0.084 0.000 1.385 91 I CB -0.823 37.253 38.000 0.127 0.000 1.064 91 I HN 0.155 nan 8.210 nan 0.000 0.414 92 L N 1.034 122.278 121.223 0.034 0.000 2.012 92 L HA -0.210 3.950 4.340 -0.300 0.000 0.210 92 L C 2.735 179.615 176.870 0.016 0.000 1.073 92 L CA 1.865 56.712 54.840 0.013 0.000 0.748 92 L CB -0.529 41.505 42.059 -0.042 0.000 0.891 92 L HN 0.091 nan 8.230 nan 0.000 0.431 93 R N -0.826 119.681 120.500 0.012 0.000 2.075 93 R HA -0.098 4.061 4.340 -0.300 0.000 0.232 93 R C 2.380 178.696 176.300 0.026 0.000 1.126 93 R CA 1.537 57.645 56.100 0.013 0.000 0.963 93 R CB -0.396 29.908 30.300 0.007 0.000 0.858 93 R HN 0.648 nan 8.270 nan 0.000 0.435 94 S N 0.063 115.786 115.700 0.038 0.000 2.371 94 S HA -0.071 4.219 4.470 -0.300 0.000 0.224 94 S C 1.862 176.496 174.600 0.057 0.000 1.029 94 S CA 1.175 59.401 58.200 0.044 0.000 0.978 94 S CB -0.039 63.189 63.200 0.046 0.000 0.833 94 S HN 0.265 nan 8.310 nan 0.000 0.466 95 V N -1.877 118.086 119.914 0.082 0.000 3.382 95 V HA 0.515 4.454 4.120 -0.300 0.000 0.296 95 V C -0.166 176.022 176.094 0.156 0.000 1.529 95 V CA -0.639 61.724 62.300 0.105 0.000 1.048 95 V CB 0.172 32.058 31.823 0.106 0.000 0.878 95 V HN 0.246 nan 8.190 nan 0.000 0.442 96 V N 2.946 122.937 119.914 0.129 0.000 2.383 96 V HA 0.484 4.424 4.120 -0.300 0.000 0.275 96 V C -2.425 173.697 176.094 0.047 0.000 1.036 96 V CA -1.673 60.682 62.300 0.092 0.000 0.889 96 V CB 1.069 32.872 31.823 -0.033 0.000 0.985 96 V HN 0.287 nan 8.190 nan 0.000 0.459 97 P HA 0.256 nan 4.420 nan 0.000 0.276 97 P C -2.125 175.179 177.300 0.006 0.000 1.243 97 P CA -1.529 61.602 63.100 0.051 0.000 0.768 97 P CB 0.583 32.335 31.700 0.086 0.000 0.856 98 P HA -0.219 nan 4.420 nan 0.000 0.217 98 P C 1.050 178.344 177.300 -0.011 0.000 1.148 98 P CA 1.624 64.716 63.100 -0.014 0.000 0.828 98 P CB -0.235 31.462 31.700 -0.005 0.000 0.783 99 A N -1.269 121.554 122.820 0.005 0.000 2.239 99 A HA -0.066 4.074 4.320 -0.300 0.000 0.209 99 A C 1.861 179.452 177.584 0.013 0.000 1.171 99 A CA 1.330 53.373 52.037 0.010 0.000 0.768 99 A CB -1.553 17.458 19.000 0.018 0.000 0.790 99 A HN 0.175 nan 8.150 nan 0.000 0.478 100 T N 0.286 114.845 114.554 0.008 0.000 2.897 100 T HA -0.172 3.998 4.350 -0.300 0.000 0.271 100 T C 1.084 175.779 174.700 -0.008 0.000 1.084 100 T CA 1.109 63.218 62.100 0.015 0.000 1.123 100 T CB -0.514 68.317 68.868 -0.061 0.000 0.865 100 T HN 0.677 nan 8.240 nan 0.000 0.496 101 N N 0.771 119.458 118.700 -0.021 0.000 2.716 101 N HA -0.180 4.379 4.740 -0.300 0.000 0.250 101 N C -0.283 175.214 175.510 -0.023 0.000 1.033 101 N CA 0.459 53.499 53.050 -0.017 0.000 0.727 101 N CB -0.749 37.736 38.487 -0.003 0.000 0.950 101 N HN 0.431 nan 8.380 nan 0.000 0.541 102 R N -0.148 120.324 120.500 -0.047 0.000 2.740 102 R HA 0.615 4.775 4.340 -0.300 0.000 0.282 102 R C -2.435 173.831 176.300 -0.057 0.000 0.969 102 R CA -1.915 54.158 56.100 -0.045 0.000 0.918 102 R CB 1.115 31.386 30.300 -0.049 0.000 1.175 102 R HN -0.033 nan 8.270 nan 0.000 0.464 103 P HA 0.040 nan 4.420 nan 0.000 0.271 103 P C -1.181 176.077 177.300 -0.071 0.000 1.216 103 P CA -0.403 62.667 63.100 -0.050 0.000 0.776 103 P CB 0.873 32.546 31.700 -0.044 0.000 0.881 104 V N 1.600 121.468 119.914 -0.078 0.000 2.715 104 V HA 0.574 4.514 4.120 -0.300 0.000 0.310 104 V C -0.715 175.321 176.094 -0.097 0.000 1.054 104 V CA -0.859 61.381 62.300 -0.100 0.000 0.928 104 V CB 2.297 34.049 31.823 -0.119 0.000 1.007 104 V HN 0.170 nan 8.190 nan 0.000 0.437 105 V N 6.317 126.161 119.914 -0.116 0.000 2.328 105 V HA 0.386 4.326 4.120 -0.300 0.000 0.278 105 V C 0.218 176.229 176.094 -0.140 0.000 1.021 105 V CA -0.417 61.816 62.300 -0.111 0.000 0.838 105 V CB 1.151 32.909 31.823 -0.108 0.000 0.999 105 V HN 0.844 nan 8.190 nan 0.000 0.447 106 L N 5.166 126.315 121.223 -0.124 0.000 2.410 106 L HA 0.377 4.536 4.340 -0.300 0.000 0.273 106 L C 0.769 177.547 176.870 -0.155 0.000 1.152 106 L CA -0.326 54.431 54.840 -0.139 0.000 0.855 106 L CB 0.765 42.759 42.059 -0.109 0.000 1.129 106 L HN 0.660 nan 8.230 nan 0.000 0.463 107 R N 3.942 124.327 120.500 -0.191 0.000 2.316 107 R HA 0.306 4.466 4.340 -0.300 0.000 0.314 107 R C -0.032 176.129 176.300 -0.232 0.000 1.069 107 R CA 0.370 56.329 56.100 -0.235 0.000 0.959 107 R CB 0.957 31.081 30.300 -0.293 0.000 0.987 107 R HN 0.633 nan 8.270 nan 0.000 0.446 108 A N 3.382 126.071 122.820 -0.218 0.000 2.606 108 A HA 0.271 4.411 4.320 -0.300 0.000 0.290 108 A C -0.405 177.073 177.584 -0.177 0.000 1.174 108 A CA 0.020 51.956 52.037 -0.169 0.000 0.958 108 A CB -0.115 18.814 19.000 -0.118 0.000 1.194 108 A HN 0.806 nan 8.150 nan 0.000 0.526 109 S N -1.551 113.986 115.700 -0.271 0.000 2.638 109 S HA 0.947 5.237 4.470 -0.300 0.000 0.302 109 S C 0.078 174.501 174.600 -0.295 0.000 1.096 109 S CA -0.166 57.904 58.200 -0.217 0.000 0.953 109 S CB 2.001 65.099 63.200 -0.170 0.000 1.107 109 S HN 1.473 nan 8.310 nan 0.000 0.503 110 G N -0.771 107.985 108.800 -0.074 0.000 2.335 110 G HA2 0.639 4.418 3.960 -0.300 0.000 0.291 110 G HA3 0.639 4.418 3.960 -0.300 0.000 0.291 110 G C -0.006 174.968 174.900 0.124 0.000 1.261 110 G CA 0.160 45.322 45.100 0.103 0.000 0.871 110 G HN 2.085 nan 8.290 nan 0.000 0.491 111 A N -1.136 121.770 122.820 0.142 0.000 3.250 111 A HA -0.101 4.039 4.320 -0.300 0.000 0.256 111 A C 0.467 178.089 177.584 0.063 0.000 1.231 111 A CA 1.811 53.894 52.037 0.076 0.000 1.193 111 A CB -2.531 16.482 19.000 0.021 0.000 1.149 111 A HN 2.445 nan 8.150 nan 0.000 0.930 112 N N 0.245 119.018 118.700 0.121 0.000 2.459 112 N HA 0.797 5.356 4.740 -0.300 0.000 0.288 112 N C -0.307 175.295 175.510 0.153 0.000 1.186 112 N CA 0.069 53.171 53.050 0.086 0.000 0.917 112 N CB 1.303 39.811 38.487 0.035 0.000 1.219 112 N HN 0.614 nan 8.380 nan 0.000 0.525 113 S N -0.914 114.865 115.700 0.132 0.000 2.632 113 S HA 0.404 4.694 4.470 -0.300 0.000 0.289 113 S C 1.204 175.904 174.600 0.167 0.000 1.115 113 S CA -0.982 57.302 58.200 0.141 0.000 0.889 113 S CB 1.012 64.257 63.200 0.074 0.000 1.116 113 S HN 0.682 nan 8.310 nan 0.000 0.486 114 I N -1.210 119.436 120.570 0.125 0.000 3.334 114 I HA 0.118 4.108 4.170 -0.300 0.000 0.282 114 I C 0.693 176.848 176.117 0.064 0.000 1.313 114 I CA 0.947 62.310 61.300 0.105 0.000 1.396 114 I CB -0.533 37.476 38.000 0.014 0.000 1.054 114 I HN 0.469 nan 8.210 nan 0.000 0.495 115 L N 1.147 122.401 121.223 0.052 0.000 2.558 115 L HA 0.394 4.554 4.340 -0.300 0.000 0.225 115 L C 1.141 178.035 176.870 0.040 0.000 1.128 115 L CA 0.161 55.023 54.840 0.037 0.000 0.868 115 L CB -0.240 41.836 42.059 0.028 0.000 1.006 115 L HN 0.447 nan 8.230 nan 0.000 0.454 116 A N -0.319 122.530 122.820 0.049 0.000 2.566 116 A HA 0.464 4.604 4.320 -0.300 0.000 0.291 116 A C -0.880 176.730 177.584 0.045 0.000 1.278 116 A CA -0.493 51.570 52.037 0.042 0.000 0.711 116 A CB 0.771 19.791 19.000 0.034 0.000 1.332 116 A HN 0.034 nan 8.150 nan 0.000 0.478 117 E N -0.286 119.944 120.200 0.049 0.000 2.480 117 E HA 0.144 4.313 4.350 -0.300 0.000 0.258 117 E C 0.568 177.162 176.600 -0.011 0.000 0.984 117 E CA 0.065 56.496 56.400 0.052 0.000 0.930 117 E CB 0.518 30.311 29.700 0.154 0.000 0.936 117 E HN 0.647 nan 8.360 nan 0.000 0.466 118 L N 3.940 125.133 121.223 -0.050 0.000 2.093 118 L HA -0.084 4.076 4.340 -0.300 0.000 0.208 118 L C 1.819 178.459 176.870 -0.385 0.000 1.085 118 L CA 2.199 56.966 54.840 -0.121 0.000 0.755 118 L CB -0.475 41.551 42.059 -0.056 0.000 0.904 118 L HN 0.687 nan 8.230 nan 0.000 0.435 119 S N -1.200 114.172 115.700 -0.547 0.000 2.607 119 S HA -0.012 4.277 4.470 -0.300 0.000 0.224 119 S C 1.121 175.499 174.600 -0.371 0.000 0.969 119 S CA 0.064 57.628 58.200 -1.061 0.000 0.927 119 S CB -1.000 61.772 63.200 -0.713 0.000 0.772 119 S HN 0.507 nan 8.310 nan 0.000 0.533 120 N N 2.989 121.516 118.700 -0.288 0.000 2.971 120 N HA 0.162 4.722 4.740 -0.300 0.000 0.294 120 N C -0.739 174.623 175.510 -0.247 0.000 1.210 120 N CA 0.147 52.887 53.050 -0.517 0.000 1.157 120 N CB -0.282 37.836 38.487 -0.615 0.000 1.450 120 N HN 0.562 nan 8.380 nan 0.000 0.527 121 E N 0.150 120.291 120.200 -0.099 0.000 2.221 121 E HA 0.728 4.898 4.350 -0.300 0.000 0.268 121 E C -0.941 175.654 176.600 -0.009 0.000 0.933 121 E CA -1.013 55.397 56.400 0.016 0.000 0.809 121 E CB 1.723 31.518 29.700 0.157 0.000 1.190 121 E HN 0.460 nan 8.360 nan 0.000 0.406 122 A N 1.449 124.264 122.820 -0.009 0.000 2.485 122 A HA 0.538 4.678 4.320 -0.300 0.000 0.292 122 A C -0.790 176.779 177.584 -0.025 0.000 1.147 122 A CA -0.647 51.379 52.037 -0.017 0.000 0.750 122 A CB 1.121 20.107 19.000 -0.023 0.000 1.331 122 A HN 0.370 nan 8.150 nan 0.000 0.419 123 V N 0.853 120.750 119.914 -0.030 0.000 2.585 123 V HA 0.333 4.273 4.120 -0.300 0.000 0.296 123 V C 1.239 177.306 176.094 -0.044 0.000 1.035 123 V CA 1.068 63.342 62.300 -0.044 0.000 1.084 123 V CB 1.016 32.816 31.823 -0.040 0.000 0.953 123 V HN 1.181 nan 8.190 nan 0.000 0.483 124 A N 5.826 128.607 122.820 -0.064 0.000 2.390 124 A HA 0.597 4.737 4.320 -0.300 0.000 0.232 124 A C 0.005 177.559 177.584 -0.051 0.000 1.233 124 A CA 0.190 52.193 52.037 -0.056 0.000 0.907 124 A CB -0.057 18.894 19.000 -0.081 0.000 0.967 124 A HN 0.903 nan 8.150 nan 0.000 0.512 125 L N -3.774 117.418 121.223 -0.052 0.000 2.710 125 L HA 0.637 4.797 4.340 -0.300 0.000 0.260 125 L C -0.404 176.443 176.870 -0.039 0.000 0.993 125 L CA -1.057 53.758 54.840 -0.042 0.000 0.877 125 L CB 0.644 42.674 42.059 -0.048 0.000 1.461 125 L HN 0.089 nan 8.230 nan 0.000 0.413 126 S N 0.573 116.255 115.700 -0.030 0.000 2.580 126 S HA 0.408 4.698 4.470 -0.300 0.000 0.274 126 S C 1.043 175.626 174.600 -0.029 0.000 1.329 126 S CA -0.016 58.168 58.200 -0.027 0.000 1.036 126 S CB 0.847 64.035 63.200 -0.020 0.000 0.919 126 S HN 0.924 nan 8.310 nan 0.000 0.515 127 M N 1.470 121.053 119.600 -0.028 0.000 2.202 127 M HA -0.088 4.212 4.480 -0.300 0.000 0.262 127 M C 1.475 177.762 176.300 -0.022 0.000 1.063 127 M CA 2.002 57.286 55.300 -0.027 0.000 1.097 127 M CB -1.145 31.441 32.600 -0.024 0.000 1.382 127 M HN 0.961 nan 8.290 nan 0.000 0.413 128 D N -0.259 120.129 120.400 -0.019 0.000 2.126 128 D HA -0.265 4.195 4.640 -0.300 0.000 0.190 128 D C 1.642 177.932 176.300 -0.017 0.000 1.001 128 D CA 2.120 56.111 54.000 -0.016 0.000 0.841 128 D CB -0.302 40.490 40.800 -0.014 0.000 0.949 128 D HN 0.530 nan 8.370 nan 0.000 0.446 129 D N -1.191 119.197 120.400 -0.020 0.000 2.194 129 D HA 0.068 4.528 4.640 -0.300 0.000 0.204 129 D C 1.942 178.226 176.300 -0.026 0.000 0.964 129 D CA 1.227 55.214 54.000 -0.021 0.000 0.846 129 D CB -0.351 40.435 40.800 -0.023 0.000 0.962 129 D HN 0.283 nan 8.370 nan 0.000 0.490 130 A N -0.092 122.709 122.820 -0.031 0.000 1.933 130 A HA -0.120 4.020 4.320 -0.300 0.000 0.218 130 A C 2.450 180.017 177.584 -0.028 0.000 1.175 130 A CA 1.387 53.403 52.037 -0.036 0.000 0.628 130 A CB -0.730 18.246 19.000 -0.041 0.000 0.814 130 A HN 0.195 nan 8.150 nan 0.000 0.444 131 V N -0.169 119.733 119.914 -0.021 0.000 2.427 131 V HA -0.198 3.742 4.120 -0.300 0.000 0.248 131 V C 2.605 178.691 176.094 -0.013 0.000 1.051 131 V CA 2.097 64.388 62.300 -0.014 0.000 1.048 131 V CB -0.731 31.086 31.823 -0.010 0.000 0.666 131 V HN 0.674 nan 8.190 nan 0.000 0.456 132 R N -0.175 120.316 120.500 -0.015 0.000 2.152 132 R HA -0.060 4.100 4.340 -0.300 0.000 0.232 132 R C 1.789 178.080 176.300 -0.015 0.000 1.117 132 R CA 1.271 57.364 56.100 -0.013 0.000 0.981 132 R CB -0.107 30.186 30.300 -0.013 0.000 0.870 132 R HN 0.444 nan 8.270 nan 0.000 0.451 133 L N 0.856 122.067 121.223 -0.020 0.000 2.629 133 L HA 0.092 4.252 4.340 -0.300 0.000 0.230 133 L C 0.107 176.962 176.870 -0.026 0.000 1.151 133 L CA -0.204 54.620 54.840 -0.025 0.000 0.924 133 L CB -0.118 41.921 42.059 -0.034 0.000 1.137 133 L HN 0.287 nan 8.230 nan 0.000 0.457 134 N N 0.450 119.139 118.700 -0.019 0.000 2.738 134 N HA -0.178 4.382 4.740 -0.300 0.000 0.249 134 N C -0.249 175.247 175.510 -0.023 0.000 1.047 134 N CA 0.568 53.609 53.050 -0.015 0.000 0.707 134 N CB -0.894 37.586 38.487 -0.012 0.000 0.937 134 N HN 0.204 nan 8.380 nan 0.000 0.545 135 S N -0.679 115.003 115.700 -0.029 0.000 2.603 135 S HA 0.198 4.488 4.470 -0.300 0.000 0.268 135 S C 1.437 176.020 174.600 -0.029 0.000 1.317 135 S CA -0.308 57.868 58.200 -0.039 0.000 1.012 135 S CB 1.430 64.602 63.200 -0.048 0.000 0.926 135 S HN 0.472 nan 8.310 nan 0.000 0.539 136 C N 1.350 120.629 119.300 -0.034 0.000 2.590 136 C HA 0.603 4.883 4.460 -0.300 0.000 0.272 136 C C 1.211 176.190 174.990 -0.019 0.000 1.338 136 C CA 0.303 59.307 59.018 -0.023 0.000 1.746 136 C CB -1.340 26.384 27.740 -0.027 0.000 2.020 136 C HN 0.913 nan 8.230 nan 0.000 0.531 137 A N -0.349 122.451 122.820 -0.034 0.000 2.586 137 A HA 0.650 4.790 4.320 -0.300 0.000 0.290 137 A C -1.211 176.341 177.584 -0.053 0.000 1.086 137 A CA -0.162 51.855 52.037 -0.033 0.000 0.665 137 A CB 0.521 19.511 19.000 -0.018 0.000 1.279 137 A HN 0.553 nan 8.150 nan 0.000 0.423 138 V N -2.235 117.646 119.914 -0.054 0.000 2.715 138 V HA 0.999 4.939 4.120 -0.300 0.000 0.310 138 V C 0.073 176.120 176.094 -0.079 0.000 1.054 138 V CA -0.275 61.982 62.300 -0.073 0.000 0.928 138 V CB 1.128 32.911 31.823 -0.067 0.000 1.007 138 V HN 2.294 nan 8.190 nan 0.000 0.437 139 A N 2.259 125.016 122.820 -0.105 0.000 2.435 139 A HA 1.075 5.215 4.320 -0.300 0.000 0.304 139 A C -0.228 177.273 177.584 -0.138 0.000 1.064 139 A CA -0.186 51.784 52.037 -0.112 0.000 0.727 139 A CB 1.768 20.696 19.000 -0.120 0.000 1.284 139 A HN 2.406 nan 8.150 nan 0.000 0.415 140 A N 1.005 123.749 122.820 -0.126 0.000 2.594 140 A HA 0.750 4.890 4.320 -0.300 0.000 0.291 140 A C -1.271 176.231 177.584 -0.138 0.000 1.105 140 A CA -0.592 51.362 52.037 -0.138 0.000 0.694 140 A CB 1.257 20.194 19.000 -0.106 0.000 1.291 140 A HN 0.710 nan 8.150 nan 0.000 0.410 141 Q N 0.269 119.976 119.800 -0.155 0.000 2.230 141 Q HA 0.500 4.660 4.340 -0.300 0.000 0.253 141 Q C -0.867 174.957 176.000 -0.292 0.000 0.919 141 Q CA -0.469 55.174 55.803 -0.267 0.000 0.908 141 Q CB 2.120 30.631 28.738 -0.378 0.000 1.245 141 Q HN 0.737 nan 8.270 nan 0.000 0.437 142 V N 3.288 123.011 119.914 -0.319 0.000 2.628 142 V HA 0.408 4.348 4.120 -0.300 0.000 0.306 142 V C -1.618 174.304 176.094 -0.287 0.000 1.045 142 V CA -0.452 61.735 62.300 -0.189 0.000 0.905 142 V CB 1.131 32.908 31.823 -0.077 0.000 0.997 142 V HN 0.714 nan 8.190 nan 0.000 0.436 143 Y N 6.708 127.067 120.300 0.099 0.000 2.638 143 Y HA 0.488 4.858 4.550 -0.300 0.000 0.367 143 Y C 0.442 176.427 175.900 0.142 0.000 1.001 143 Y CA -1.101 57.081 58.100 0.136 0.000 1.133 143 Y CB 0.398 38.935 38.460 0.128 0.000 1.199 143 Y HN 0.404 nan 8.280 nan 0.000 0.642 144 I N 1.087 121.805 120.570 0.247 0.000 2.775 144 I HA 0.018 4.008 4.170 -0.300 0.000 0.290 144 I C 1.472 177.760 176.117 0.284 0.000 1.203 144 I CA 1.096 62.521 61.300 0.208 0.000 1.433 144 I CB -0.175 37.876 38.000 0.085 0.000 1.354 144 I HN 0.837 nan 8.210 nan 0.000 0.579 145 G N 4.444 113.362 108.800 0.197 0.000 2.253 145 G HA2 -0.258 3.522 3.960 -0.300 0.000 0.251 145 G HA3 -0.258 3.522 3.960 -0.300 0.000 0.251 145 G C 0.542 175.504 174.900 0.104 0.000 0.998 145 G CA 0.411 45.601 45.100 0.151 0.000 0.621 145 G HN 0.615 nan 8.290 nan 0.000 0.524 146 S N -0.450 115.334 115.700 0.141 0.000 2.655 146 S HA 0.457 4.746 4.470 -0.300 0.000 0.265 146 S C 1.270 175.878 174.600 0.013 0.000 1.240 146 S CA 0.369 58.614 58.200 0.074 0.000 0.986 146 S CB 1.677 64.924 63.200 0.078 0.000 0.985 146 S HN 0.485 nan 8.310 nan 0.000 0.562 147 E N -0.319 119.839 120.200 -0.069 0.000 2.110 147 E HA -0.171 3.999 4.350 -0.300 0.000 0.193 147 E C -0.191 176.190 176.600 -0.365 0.000 0.988 147 E CA 1.355 57.611 56.400 -0.240 0.000 0.804 147 E CB -0.057 29.429 29.700 -0.357 0.000 0.745 147 E HN 0.701 nan 8.360 nan 0.000 0.458 148 Y N 0.652 120.955 120.300 0.006 0.000 2.801 148 Y HA 0.181 4.550 4.550 -0.301 0.000 0.318 148 Y C 1.324 177.291 175.900 0.112 0.000 1.073 148 Y CA -0.261 57.866 58.100 0.044 0.000 1.360 148 Y CB 0.226 38.685 38.460 -0.000 0.000 1.220 148 Y HN 0.144 nan 8.280 nan 0.000 0.536 149 E N -0.191 120.133 120.200 0.207 0.000 2.150 149 E HA -0.283 3.887 4.350 -0.300 0.000 0.193 149 E C 1.510 178.238 176.600 0.215 0.000 0.985 149 E CA 1.395 57.930 56.400 0.226 0.000 0.814 149 E CB 0.092 29.895 29.700 0.172 0.000 0.752 149 E HN 0.713 nan 8.360 nan 0.000 0.466 150 H N 0.466 119.600 119.070 0.106 0.000 2.276 150 H HA -0.127 4.249 4.556 -0.300 0.000 0.301 150 H C 2.196 177.583 175.328 0.098 0.000 1.073 150 H CA 2.366 58.464 56.048 0.083 0.000 1.311 150 H CB -0.188 29.611 29.762 0.063 0.000 1.379 150 H HN 0.064 nan 8.280 nan 0.000 0.494 151 Q N 0.548 120.448 119.800 0.165 0.000 2.112 151 Q HA -0.174 3.986 4.340 -0.300 0.000 0.206 151 Q C 2.578 178.607 176.000 0.049 0.000 0.987 151 Q CA 2.213 58.064 55.803 0.080 0.000 0.858 151 Q CB -0.676 28.163 28.738 0.167 0.000 0.905 151 Q HN 0.636 nan 8.270 nan 0.000 0.420 152 S N -0.916 114.861 115.700 0.129 0.000 2.368 152 S HA -0.147 4.142 4.470 -0.300 0.000 0.225 152 S C 2.001 176.617 174.600 0.027 0.000 1.030 152 S CA 1.392 59.668 58.200 0.127 0.000 0.999 152 S CB -0.602 62.751 63.200 0.254 0.000 0.844 152 S HN 0.452 nan 8.310 nan 0.000 0.459 153 I N 1.635 122.202 120.570 -0.004 0.000 2.286 153 I HA -0.080 3.910 4.170 -0.300 0.000 0.245 153 I C 2.721 178.788 176.117 -0.083 0.000 1.104 153 I CA 1.063 62.336 61.300 -0.044 0.000 1.397 153 I CB -0.300 37.674 38.000 -0.044 0.000 1.072 153 I HN 0.214 nan 8.210 nan 0.000 0.417 154 K N 0.802 121.114 120.400 -0.146 0.000 2.127 154 K HA -0.220 3.920 4.320 -0.300 0.000 0.208 154 K C 1.891 178.447 176.600 -0.074 0.000 1.047 154 K CA 1.618 57.822 56.287 -0.138 0.000 0.927 154 K CB -0.300 32.090 32.500 -0.182 0.000 0.716 154 K HN 0.308 nan 8.250 nan 0.000 0.450 155 N N 0.962 119.631 118.700 -0.051 0.000 2.084 155 N HA -0.141 4.419 4.740 -0.300 0.000 0.190 155 N C 1.735 177.217 175.510 -0.046 0.000 1.030 155 N CA 1.029 54.056 53.050 -0.039 0.000 0.849 155 N CB -0.251 38.221 38.487 -0.024 0.000 1.012 155 N HN 0.072 nan 8.380 nan 0.000 0.423 156 I N 1.463 122.004 120.570 -0.047 0.000 2.163 156 I HA -0.202 3.788 4.170 -0.300 0.000 0.243 156 I C 2.290 178.380 176.117 -0.045 0.000 1.085 156 I CA 0.781 62.052 61.300 -0.049 0.000 1.347 156 I CB -1.025 36.946 38.000 -0.048 0.000 1.044 156 I HN 0.105 nan 8.210 nan 0.000 0.408 157 I N 0.463 121.005 120.570 -0.047 0.000 2.151 157 I HA -0.392 3.597 4.170 -0.300 0.000 0.243 157 I C 2.756 178.851 176.117 -0.037 0.000 1.080 157 I CA 1.793 63.067 61.300 -0.042 0.000 1.339 157 I CB -0.321 37.650 38.000 -0.049 0.000 1.039 157 I HN 0.378 nan 8.210 nan 0.000 0.409 158 Q N 1.008 120.785 119.800 -0.039 0.000 2.124 158 Q HA -0.204 3.955 4.340 -0.300 0.000 0.202 158 Q C 2.260 178.240 176.000 -0.032 0.000 0.977 158 Q CA 1.531 57.314 55.803 -0.033 0.000 0.850 158 Q CB -0.100 28.618 28.738 -0.032 0.000 0.901 158 Q HN 0.533 nan 8.270 nan 0.000 0.429 159 L N -0.022 121.178 121.223 -0.037 0.000 2.109 159 L HA -0.115 4.045 4.340 -0.300 0.000 0.207 159 L C 2.361 179.210 176.870 -0.034 0.000 1.086 159 L CA 0.568 55.385 54.840 -0.039 0.000 0.760 159 L CB -0.168 41.863 42.059 -0.047 0.000 0.910 159 L HN 0.175 nan 8.230 nan 0.000 0.437 160 V N -0.533 119.361 119.914 -0.033 0.000 2.358 160 V HA -0.263 3.677 4.120 -0.300 0.000 0.246 160 V C 2.073 178.152 176.094 -0.025 0.000 1.047 160 V CA 1.672 63.954 62.300 -0.029 0.000 1.035 160 V CB -0.496 31.309 31.823 -0.030 0.000 0.658 160 V HN 0.395 nan 8.190 nan 0.000 0.452 161 D N 0.656 121.041 120.400 -0.025 0.000 2.133 161 D HA -0.169 4.291 4.640 -0.300 0.000 0.195 161 D C 2.182 178.470 176.300 -0.019 0.000 0.997 161 D CA 1.851 55.839 54.000 -0.020 0.000 0.840 161 D CB -0.241 40.547 40.800 -0.019 0.000 0.947 161 D HN 0.460 nan 8.370 nan 0.000 0.452 162 A N 0.277 123.085 122.820 -0.021 0.000 1.930 162 A HA 0.102 4.242 4.320 -0.300 0.000 0.215 162 A C 2.339 179.911 177.584 -0.019 0.000 1.176 162 A CA 1.725 53.750 52.037 -0.019 0.000 0.632 162 A CB -0.769 18.218 19.000 -0.022 0.000 0.819 162 A HN 0.295 nan 8.150 nan 0.000 0.445 163 G N -0.977 107.811 108.800 -0.021 0.000 2.422 163 G HA2 -0.123 3.657 3.960 -0.300 0.000 0.218 163 G HA3 -0.123 3.657 3.960 -0.300 0.000 0.218 163 G C 1.443 176.333 174.900 -0.017 0.000 1.140 163 G CA 1.062 46.150 45.100 -0.020 0.000 0.775 163 G HN 0.307 nan 8.290 nan 0.000 0.545 164 M N 0.682 120.271 119.600 -0.017 0.000 2.229 164 M HA 0.054 4.354 4.480 -0.300 0.000 0.264 164 M C 2.280 178.573 176.300 -0.011 0.000 1.063 164 M CA 0.897 56.187 55.300 -0.016 0.000 1.114 164 M CB -0.715 31.875 32.600 -0.017 0.000 1.387 164 M HN 0.220 nan 8.290 nan 0.000 0.420 165 K N -0.909 119.484 120.400 -0.011 0.000 2.280 165 K HA -0.060 4.079 4.320 -0.300 0.000 0.202 165 K C 1.738 178.334 176.600 -0.005 0.000 1.047 165 K CA 0.922 57.204 56.287 -0.008 0.000 0.942 165 K CB 0.171 32.666 32.500 -0.009 0.000 0.739 165 K HN 0.169 nan 8.250 nan 0.000 0.457 166 V N -0.805 119.105 119.914 -0.006 0.000 3.451 166 V HA 0.166 4.106 4.120 -0.300 0.000 0.288 166 V C 0.524 176.620 176.094 0.004 0.000 1.502 166 V CA 0.733 63.032 62.300 -0.001 0.000 1.026 166 V CB 1.037 32.857 31.823 -0.005 0.000 0.840 166 V HN 0.513 nan 8.190 nan 0.000 0.437 167 G N 1.179 109.979 108.800 0.000 0.000 2.131 167 G HA2 -0.251 3.529 3.960 -0.300 0.000 0.223 167 G HA3 -0.251 3.529 3.960 -0.300 0.000 0.223 167 G C -0.093 174.804 174.900 -0.005 0.000 0.990 167 G CA 0.383 45.485 45.100 0.003 0.000 0.671 167 G HN 0.426 nan 8.290 nan 0.000 0.521 168 M N 1.767 121.361 119.600 -0.010 0.000 2.088 168 M HA 0.602 4.902 4.480 -0.300 0.000 0.346 168 M C -2.341 173.948 176.300 -0.017 0.000 1.111 168 M CA -2.893 52.399 55.300 -0.014 0.000 1.017 168 M CB 1.164 33.754 32.600 -0.018 0.000 1.568 168 M HN -0.051 nan 8.290 nan 0.000 0.445 169 P HA 0.238 nan 4.420 nan 0.000 0.271 169 P C -1.050 176.241 177.300 -0.015 0.000 1.218 169 P CA -0.235 62.860 63.100 -0.009 0.000 0.780 169 P CB 0.561 32.268 31.700 0.012 0.000 0.901 170 T N 2.987 117.530 114.554 -0.018 0.000 2.797 170 T HA 0.501 4.671 4.350 -0.300 0.000 0.279 170 T C -0.229 174.456 174.700 -0.024 0.000 0.991 170 T CA -0.389 61.694 62.100 -0.028 0.000 0.979 170 T CB 0.503 69.350 68.868 -0.035 0.000 0.943 170 T HN 0.322 nan 8.240 nan 0.000 0.444 171 M N 3.286 122.866 119.600 -0.033 0.000 2.149 171 M HA 0.644 4.944 4.480 -0.300 0.000 0.342 171 M C -0.653 175.614 176.300 -0.056 0.000 1.068 171 M CA -0.814 54.466 55.300 -0.032 0.000 0.991 171 M CB 0.762 33.342 32.600 -0.032 0.000 1.596 171 M HN 0.698 nan 8.290 nan 0.000 0.439 172 A N 5.237 128.025 122.820 -0.053 0.000 2.276 172 A HA 0.656 4.796 4.320 -0.300 0.000 0.316 172 A C -0.872 176.665 177.584 -0.078 0.000 1.229 172 A CA -0.618 51.377 52.037 -0.069 0.000 0.851 172 A CB 0.603 19.567 19.000 -0.060 0.000 1.165 172 A HN 0.646 nan 8.150 nan 0.000 0.513 173 V N 2.509 122.360 119.914 -0.104 0.000 2.435 173 V HA 0.479 4.419 4.120 -0.300 0.000 0.290 173 V C 0.663 176.685 176.094 -0.120 0.000 1.030 173 V CA -0.329 61.903 62.300 -0.114 0.000 0.881 173 V CB 1.422 33.175 31.823 -0.117 0.000 0.983 173 V HN 0.961 nan 8.190 nan 0.000 0.445 174 T N 1.480 115.998 114.554 -0.061 0.000 2.739 174 T HA 0.581 4.751 4.350 -0.300 0.000 0.298 174 T C 0.375 175.165 174.700 0.149 0.000 0.929 174 T CA -0.221 61.907 62.100 0.047 0.000 1.014 174 T CB 0.692 69.683 68.868 0.206 0.000 0.914 174 T HN 0.947 nan 8.240 nan 0.000 0.509 175 G N 2.340 111.131 108.800 -0.015 0.000 2.389 175 G HA2 0.607 4.387 3.960 -0.300 0.000 0.317 175 G HA3 0.607 4.387 3.960 -0.300 0.000 0.317 175 G C -0.621 174.504 174.900 0.375 0.000 1.137 175 G CA -0.753 44.435 45.100 0.147 0.000 0.870 175 G HN 0.806 nan 8.290 nan 0.000 0.496 183 D N -1.292 119.052 120.400 -0.093 0.000 2.506 183 D HA 0.020 4.480 4.640 -0.300 0.000 0.254 183 D C 0.740 177.144 176.300 0.175 0.000 1.089 183 D CA -0.636 53.414 54.000 0.084 0.000 1.050 183 D CB 0.720 41.548 40.800 0.047 0.000 1.221 183 D HN -0.080 nan 8.370 nan 0.000 0.589 184 Q N 0.484 120.405 119.800 0.202 0.000 2.045 184 Q HA -0.281 3.879 4.340 -0.300 0.000 0.206 184 Q C 2.036 178.124 176.000 0.147 0.000 0.991 184 Q CA 2.180 58.112 55.803 0.215 0.000 0.851 184 Q CB -0.219 28.596 28.738 0.129 0.000 0.911 184 Q HN 0.700 nan 8.270 nan 0.000 0.418 185 R N -0.799 119.756 120.500 0.091 0.000 2.117 185 R HA -0.234 3.926 4.340 -0.300 0.000 0.243 185 R C 2.264 178.590 176.300 0.044 0.000 1.143 185 R CA 1.804 57.937 56.100 0.055 0.000 0.968 185 R CB -1.135 29.192 30.300 0.046 0.000 0.863 185 R HN 0.411 nan 8.270 nan 0.000 0.444 186 Y N 0.906 121.159 120.300 -0.078 0.000 2.089 186 Y HA -0.175 4.194 4.550 -0.302 0.000 0.282 186 Y C 1.774 177.607 175.900 -0.112 0.000 1.139 186 Y CA 1.770 59.775 58.100 -0.159 0.000 1.123 186 Y CB -0.516 37.744 38.460 -0.334 0.000 0.980 186 Y HN -0.012 nan 8.280 nan 0.000 0.493 187 F N -0.026 119.919 119.950 -0.009 0.000 2.333 187 F HA -0.162 4.186 4.527 -0.298 0.000 0.300 187 F C 2.655 178.360 175.800 -0.158 0.000 1.083 187 F CA 1.435 59.374 58.000 -0.101 0.000 1.395 187 F CB -1.004 38.070 39.000 0.124 0.000 1.056 187 F HN 0.025 nan 8.300 nan 0.000 0.529 188 S N 0.317 116.043 115.700 0.044 0.000 2.348 188 S HA -0.185 4.105 4.470 -0.300 0.000 0.221 188 S C 2.119 176.670 174.600 -0.081 0.000 1.033 188 S CA 1.180 59.367 58.200 -0.021 0.000 1.010 188 S CB -0.675 62.515 63.200 -0.016 0.000 0.891 188 S HN 0.331 nan 8.310 nan 0.000 0.442 189 L N 1.616 122.758 121.223 -0.134 0.000 1.990 189 L HA -0.166 3.994 4.340 -0.300 0.000 0.213 189 L C 2.327 179.092 176.870 -0.174 0.000 1.072 189 L CA 2.137 56.887 54.840 -0.149 0.000 0.755 189 L CB -0.774 41.182 42.059 -0.173 0.000 0.889 189 L HN 0.277 nan 8.230 nan 0.000 0.432 190 A N -1.200 121.445 122.820 -0.292 0.000 1.873 190 A HA -0.194 3.946 4.320 -0.300 0.000 0.215 190 A C 2.343 179.873 177.584 -0.090 0.000 1.186 190 A CA 2.336 54.244 52.037 -0.215 0.000 0.616 190 A CB -1.397 17.423 19.000 -0.301 0.000 0.823 190 A HN 0.626 nan 8.150 nan 0.000 0.442 191 T N -1.483 113.039 114.554 -0.053 0.000 2.708 191 T HA -0.210 3.960 4.350 -0.300 0.000 0.266 191 T C 1.983 176.651 174.700 -0.053 0.000 1.037 191 T CA 1.599 63.676 62.100 -0.038 0.000 1.146 191 T CB -0.311 68.536 68.868 -0.035 0.000 0.865 191 T HN 0.388 nan 8.240 nan 0.000 0.435 192 R N 1.546 122.010 120.500 -0.060 0.000 2.066 192 R HA 0.133 4.293 4.340 -0.300 0.000 0.232 192 R C 2.431 178.702 176.300 -0.049 0.000 1.131 192 R CA 1.305 57.371 56.100 -0.056 0.000 0.955 192 R CB -1.053 29.214 30.300 -0.055 0.000 0.851 192 R HN 0.553 nan 8.270 nan 0.000 0.432 193 I N 0.517 121.057 120.570 -0.050 0.000 2.118 193 I HA -0.326 3.664 4.170 -0.300 0.000 0.241 193 I C 2.328 178.423 176.117 -0.037 0.000 1.070 193 I CA 1.667 62.944 61.300 -0.039 0.000 1.327 193 I CB -0.787 37.191 38.000 -0.037 0.000 1.034 193 I HN 0.340 nan 8.210 nan 0.000 0.405 194 A N 0.897 123.692 122.820 -0.042 0.000 1.883 194 A HA -0.198 3.942 4.320 -0.300 0.000 0.217 194 A C 2.566 180.126 177.584 -0.040 0.000 1.186 194 A CA 2.190 54.202 52.037 -0.041 0.000 0.624 194 A CB -0.872 18.101 19.000 -0.044 0.000 0.822 194 A HN 0.477 nan 8.150 nan 0.000 0.444 195 A N -0.639 122.156 122.820 -0.043 0.000 1.930 195 A HA -0.133 4.007 4.320 -0.300 0.000 0.217 195 A C 1.978 179.538 177.584 -0.039 0.000 1.175 195 A CA 2.012 54.023 52.037 -0.043 0.000 0.627 195 A CB -0.469 18.501 19.000 -0.050 0.000 0.815 195 A HN 0.602 nan 8.150 nan 0.000 0.443 196 E N -1.090 119.088 120.200 -0.037 0.000 2.106 196 E HA -0.153 4.017 4.350 -0.300 0.000 0.192 196 E C 1.916 178.499 176.600 -0.029 0.000 0.984 196 E CA 1.281 57.662 56.400 -0.032 0.000 0.806 196 E CB -0.176 29.506 29.700 -0.030 0.000 0.750 196 E HN 0.371 nan 8.360 nan 0.000 0.458 197 M N -1.233 118.349 119.600 -0.029 0.000 2.213 197 M HA 0.054 4.354 4.480 -0.300 0.000 0.263 197 M C 1.671 177.953 176.300 -0.029 0.000 1.062 197 M CA 1.777 57.060 55.300 -0.028 0.000 1.105 197 M CB -0.267 32.314 32.600 -0.031 0.000 1.385 197 M HN 0.379 nan 8.290 nan 0.000 0.417 198 G N -2.081 106.700 108.800 -0.032 0.000 3.272 198 G HA2 0.105 3.885 3.960 -0.300 0.000 0.219 198 G HA3 0.105 3.885 3.960 -0.300 0.000 0.219 198 G C 0.193 175.073 174.900 -0.032 0.000 0.952 198 G CA -0.108 44.973 45.100 -0.031 0.000 0.833 198 G HN 0.709 nan 8.290 nan 0.000 0.608 199 A N 0.364 123.163 122.820 -0.035 0.000 2.511 199 A HA 0.571 4.711 4.320 -0.300 0.000 0.242 199 A C 1.206 178.771 177.584 -0.032 0.000 1.069 199 A CA 0.951 52.968 52.037 -0.033 0.000 0.763 199 A CB 0.481 19.459 19.000 -0.037 0.000 1.001 199 A HN 0.305 nan 8.150 nan 0.000 0.498 200 Q N 0.858 120.643 119.800 -0.024 0.000 2.269 200 Q HA 0.229 4.389 4.340 -0.300 0.000 0.201 200 Q C -0.166 175.823 176.000 -0.018 0.000 0.946 200 Q CA 1.093 56.881 55.803 -0.025 0.000 0.877 200 Q CB 0.106 28.835 28.738 -0.014 0.000 0.963 200 Q HN 0.794 nan 8.270 nan 0.000 0.472 201 I N 0.501 121.076 120.570 0.008 0.000 2.545 201 I HA 0.330 4.320 4.170 -0.300 0.000 0.292 201 I C -0.877 175.247 176.117 0.011 0.000 1.040 201 I CA -1.056 60.269 61.300 0.042 0.000 1.068 201 I CB 2.016 40.097 38.000 0.135 0.000 1.251 201 I HN -0.115 nan 8.210 nan 0.000 0.424 202 I N 4.742 125.315 120.570 0.005 0.000 2.404 202 I HA 0.395 4.385 4.170 -0.300 0.000 0.293 202 I C -0.156 175.953 176.117 -0.015 0.000 0.992 202 I CA -0.615 60.673 61.300 -0.019 0.000 1.149 202 I CB 1.606 39.584 38.000 -0.037 0.000 1.315 202 I HN 0.599 nan 8.210 nan 0.000 0.446 203 K N 3.791 124.162 120.400 -0.048 0.000 2.292 203 K HA 0.679 4.819 4.320 -0.300 0.000 0.257 203 K C -0.660 175.847 176.600 -0.155 0.000 0.940 203 K CA -0.207 56.032 56.287 -0.080 0.000 0.811 203 K CB 1.862 34.308 32.500 -0.091 0.000 1.120 203 K HN 0.780 nan 8.250 nan 0.000 0.428 204 T N 1.743 116.175 114.554 -0.204 0.000 2.665 204 T HA 0.392 4.562 4.350 -0.300 0.000 0.303 204 T C -1.761 172.679 174.700 -0.435 0.000 1.334 204 T CA -0.541 61.359 62.100 -0.334 0.000 1.011 204 T CB 0.270 69.020 68.868 -0.198 0.000 1.573 204 T HN 0.368 nan 8.240 nan 0.000 0.492 205 Y N 0.550 120.635 120.300 -0.358 0.000 2.419 205 Y HA 0.589 4.957 4.550 -0.303 0.000 0.328 205 Y C -0.074 175.691 175.900 -0.224 0.000 1.162 205 Y CA -0.746 57.193 58.100 -0.268 0.000 1.174 205 Y CB 0.790 39.089 38.460 -0.267 0.000 1.228 205 Y HN 0.642 nan 8.280 nan 0.000 0.473 206 Y N 1.002 121.264 120.300 -0.064 0.000 2.326 206 Y HA 0.525 4.904 4.550 -0.286 0.000 0.333 206 Y C -0.866 174.987 175.900 -0.078 0.000 1.240 206 Y CA -0.367 57.544 58.100 -0.314 0.000 1.365 206 Y CB 0.742 38.954 38.460 -0.413 0.000 1.289 206 Y HN 0.358 nan 8.280 nan 0.000 0.548 207 V N 6.101 125.444 119.914 -0.951 0.000 2.638 207 V HA 0.133 4.073 4.120 -0.300 0.000 0.306 207 V C 0.218 176.000 176.094 -0.520 0.000 1.052 207 V CA -0.598 61.506 62.300 -0.327 0.000 0.885 207 V CB 1.864 33.730 31.823 0.071 0.000 0.999 207 V HN 0.962 nan 8.190 nan 0.000 0.424 208 E N 2.505 122.686 120.200 -0.031 0.000 2.150 208 E HA -0.054 4.116 4.350 -0.300 0.000 0.193 208 E C 0.829 177.475 176.600 0.078 0.000 0.985 208 E CA 0.929 57.408 56.400 0.132 0.000 0.814 208 E CB 0.308 30.114 29.700 0.176 0.000 0.752 208 E HN 0.409 nan 8.360 nan 0.000 0.466 209 K N -0.777 119.654 120.400 0.053 0.000 2.358 209 K HA 0.303 4.443 4.320 -0.300 0.000 0.260 209 K C -0.357 176.282 176.600 0.065 0.000 0.956 209 K CA 0.294 56.620 56.287 0.066 0.000 0.834 209 K CB 1.401 33.941 32.500 0.067 0.000 1.102 209 K HN 0.189 nan 8.250 nan 0.000 0.431 210 G N 4.090 112.933 108.800 0.072 0.000 2.131 210 G HA2 -0.273 3.507 3.960 -0.300 0.000 0.223 210 G HA3 -0.273 3.507 3.960 -0.300 0.000 0.223 210 G C 0.285 175.226 174.900 0.069 0.000 0.990 210 G CA 0.168 45.307 45.100 0.065 0.000 0.671 210 G HN 0.696 nan 8.290 nan 0.000 0.521 211 F N 1.422 121.304 119.950 -0.113 0.000 2.202 211 F HA -0.002 4.348 4.527 -0.295 0.000 0.301 211 F C 2.374 178.136 175.800 -0.064 0.000 1.082 211 F CA 2.320 60.227 58.000 -0.155 0.000 1.313 211 F CB 0.064 38.862 39.000 -0.335 0.000 1.024 211 F HN 0.427 nan 8.300 nan 0.000 0.495 212 E N -0.010 120.182 120.200 -0.013 0.000 2.085 212 E HA -0.262 3.908 4.350 -0.300 0.000 0.194 212 E C 2.274 178.790 176.600 -0.140 0.000 0.994 212 E CA 1.485 57.839 56.400 -0.076 0.000 0.801 212 E CB -0.334 29.372 29.700 0.010 0.000 0.743 212 E HN 0.470 nan 8.360 nan 0.000 0.453 213 R N 0.521 120.964 120.500 -0.096 0.000 2.096 213 R HA -0.075 4.084 4.340 -0.300 0.000 0.235 213 R C 2.476 178.693 176.300 -0.139 0.000 1.127 213 R CA 0.989 57.037 56.100 -0.087 0.000 0.968 213 R CB -0.255 30.022 30.300 -0.039 0.000 0.861 213 R HN 0.202 nan 8.270 nan 0.000 0.440 214 I N -0.115 120.326 120.570 -0.216 0.000 2.142 214 I HA -0.273 3.716 4.170 -0.300 0.000 0.240 214 I C 2.185 178.109 176.117 -0.321 0.000 1.078 214 I CA 1.268 62.412 61.300 -0.260 0.000 1.343 214 I CB -0.352 37.439 38.000 -0.347 0.000 1.046 214 I HN 0.009 nan 8.210 nan 0.000 0.405 215 V N 1.165 120.793 119.914 -0.477 0.000 2.287 215 V HA -0.315 3.624 4.120 -0.300 0.000 0.248 215 V C 2.735 178.709 176.094 -0.201 0.000 1.053 215 V CA 2.131 64.220 62.300 -0.352 0.000 1.027 215 V CB -0.926 30.686 31.823 -0.352 0.000 0.646 215 V HN 0.508 nan 8.190 nan 0.000 0.447 216 A N 0.222 122.941 122.820 -0.168 0.000 1.933 216 A HA -0.110 4.029 4.320 -0.300 0.000 0.218 216 A C 2.322 179.849 177.584 -0.096 0.000 1.175 216 A CA 1.936 53.907 52.037 -0.110 0.000 0.628 216 A CB -1.082 17.868 19.000 -0.084 0.000 0.814 216 A HN 0.570 nan 8.150 nan 0.000 0.444 217 G N -1.914 106.825 108.800 -0.101 0.000 2.650 217 G HA2 0.076 3.856 3.960 -0.300 0.000 0.214 217 G HA3 0.076 3.856 3.960 -0.300 0.000 0.214 217 G C 0.590 175.440 174.900 -0.083 0.000 1.136 217 G CA 0.793 45.844 45.100 -0.081 0.000 0.789 217 G HN 0.514 nan 8.290 nan 0.000 0.536 218 C N 2.105 121.344 119.300 -0.103 0.000 2.347 218 C HA 0.538 4.818 4.460 -0.300 0.000 0.353 218 C C -0.884 174.053 174.990 -0.089 0.000 1.273 218 C CA -1.920 57.041 59.018 -0.094 0.000 1.861 218 C CB 1.520 29.194 27.740 -0.110 0.000 2.420 218 C HN 0.238 nan 8.230 nan 0.000 0.542 219 P HA 0.062 nan 4.420 nan 0.000 0.255 219 P C -0.040 177.210 177.300 -0.082 0.000 1.248 219 P CA 0.735 63.792 63.100 -0.072 0.000 0.807 219 P CB -0.084 31.581 31.700 -0.058 0.000 1.150 220 V N -5.376 114.483 119.914 -0.091 0.000 3.141 220 V HA 0.705 4.645 4.120 -0.300 0.000 0.312 220 V C -3.168 172.850 176.094 -0.127 0.000 1.157 220 V CA -3.367 58.869 62.300 -0.108 0.000 1.041 220 V CB 1.178 32.949 31.823 -0.086 0.000 1.071 220 V HN -0.367 nan 8.190 nan 0.000 0.441 221 P HA 0.399 nan 4.420 nan 0.000 0.268 221 P C -0.744 176.525 177.300 -0.052 0.000 1.205 221 P CA 0.334 63.314 63.100 -0.201 0.000 0.771 221 P CB 0.371 31.756 31.700 -0.524 0.000 0.858 222 I N 2.454 123.021 120.570 -0.004 0.000 2.474 222 I HA 0.325 4.315 4.170 -0.300 0.000 0.294 222 I C -0.513 175.679 176.117 0.124 0.000 1.005 222 I CA -0.855 60.469 61.300 0.041 0.000 1.113 222 I CB 1.887 39.883 38.000 -0.007 0.000 1.289 222 I HN -0.034 nan 8.210 nan 0.000 0.436 223 V N 6.880 126.860 119.914 0.109 0.000 2.680 223 V HA 0.483 4.422 4.120 -0.300 0.000 0.309 223 V C -0.252 175.873 176.094 0.052 0.000 1.052 223 V CA -0.656 61.703 62.300 0.099 0.000 0.908 223 V CB 2.196 34.059 31.823 0.067 0.000 1.001 223 V HN 0.543 nan 8.190 nan 0.000 0.431 224 I N 2.096 122.700 120.570 0.058 0.000 2.460 224 I HA 0.933 4.923 4.170 -0.300 0.000 0.298 224 I C 0.219 176.322 176.117 -0.022 0.000 0.989 224 I CA -0.425 60.885 61.300 0.016 0.000 1.173 224 I CB 1.706 39.739 38.000 0.055 0.000 1.338 224 I HN 0.598 nan 8.210 nan 0.000 0.456 225 A N 4.095 126.847 122.820 -0.113 0.000 2.316 225 A HA 0.615 4.754 4.320 -0.300 0.000 0.284 225 A C 1.185 178.852 177.584 0.139 0.000 1.115 225 A CA 0.018 52.034 52.037 -0.035 0.000 0.812 225 A CB 0.767 19.632 19.000 -0.225 0.000 1.064 225 A HN 1.054 nan 8.150 nan 0.000 0.489 226 G N 0.690 109.593 108.800 0.172 0.000 2.394 226 G HA2 0.409 4.189 3.960 -0.300 0.000 0.215 226 G HA3 0.409 4.189 3.960 -0.300 0.000 0.215 226 G C 1.159 176.181 174.900 0.204 0.000 1.165 226 G CA 0.993 46.182 45.100 0.149 0.000 0.784 226 G HN 2.318 nan 8.290 nan 0.000 0.535 227 G N 0.053 109.030 108.800 0.296 0.000 2.632 227 G HA2 -0.161 3.619 3.960 -0.300 0.000 0.224 227 G HA3 -0.161 3.619 3.960 -0.300 0.000 0.224 227 G C 0.118 175.078 174.900 0.099 0.000 1.341 227 G CA 0.081 45.314 45.100 0.222 0.000 0.880 227 G HN 1.100 nan 8.290 nan 0.000 0.566 228 K N 0.212 120.638 120.400 0.043 0.000 2.440 228 K HA 0.463 4.603 4.320 -0.300 0.000 0.270 228 K C 0.508 177.093 176.600 -0.026 0.000 0.980 228 K CA 0.304 56.593 56.287 0.004 0.000 0.953 228 K CB 0.597 33.096 32.500 -0.003 0.000 0.925 228 K HN 0.690 nan 8.250 nan 0.000 0.497 229 K N 2.319 122.681 120.400 -0.062 0.000 2.489 229 K HA 0.076 4.216 4.320 -0.300 0.000 0.278 229 K C -0.948 175.617 176.600 -0.058 0.000 1.000 229 K CA 0.239 56.473 56.287 -0.089 0.000 1.012 229 K CB 0.245 32.677 32.500 -0.113 0.000 0.903 229 K HN 0.603 nan 8.250 nan 0.000 0.485 230 L N 5.146 126.333 121.223 -0.061 0.000 2.283 230 L HA 0.580 4.740 4.340 -0.300 0.000 0.259 230 L C -2.161 174.681 176.870 -0.047 0.000 1.027 230 L CA -2.768 52.046 54.840 -0.042 0.000 0.828 230 L CB 2.067 44.104 42.059 -0.037 0.000 1.380 230 L HN 0.680 nan 8.230 nan 0.000 0.425 231 P HA 0.049 nan 4.420 nan 0.000 0.268 231 P C -0.331 176.947 177.300 -0.037 0.000 1.204 231 P CA -0.004 63.092 63.100 -0.007 0.000 0.768 231 P CB 0.983 32.699 31.700 0.027 0.000 0.842 232 E N 2.487 122.630 120.200 -0.095 0.000 2.065 232 E HA -0.238 3.932 4.350 -0.300 0.000 0.201 232 E C 2.075 178.602 176.600 -0.121 0.000 1.016 232 E CA 1.381 57.625 56.400 -0.261 0.000 0.818 232 E CB -0.507 28.762 29.700 -0.719 0.000 0.749 232 E HN 0.399 nan 8.360 nan 0.000 0.453 233 R N 0.938 121.509 120.500 0.118 0.000 2.119 233 R HA -0.245 3.915 4.340 -0.300 0.000 0.246 233 R C 1.869 178.213 176.300 0.074 0.000 1.146 233 R CA 2.017 58.284 56.100 0.278 0.000 0.962 233 R CB -0.219 30.253 30.300 0.288 0.000 0.863 233 R HN 0.368 nan 8.270 nan 0.000 0.442 234 E N -0.636 119.579 120.200 0.024 0.000 2.107 234 E HA -0.113 4.057 4.350 -0.300 0.000 0.191 234 E C 1.981 178.556 176.600 -0.041 0.000 0.982 234 E CA 0.947 57.340 56.400 -0.011 0.000 0.809 234 E CB -0.088 29.605 29.700 -0.011 0.000 0.756 234 E HN 0.437 nan 8.360 nan 0.000 0.459 235 A N 1.479 124.263 122.820 -0.059 0.000 1.877 235 A HA -0.162 3.978 4.320 -0.300 0.000 0.216 235 A C 2.220 179.761 177.584 -0.073 0.000 1.186 235 A CA 1.034 53.024 52.037 -0.079 0.000 0.620 235 A CB -0.708 18.231 19.000 -0.103 0.000 0.822 235 A HN 0.119 nan 8.150 nan 0.000 0.443 236 L N -0.758 120.427 121.223 -0.064 0.000 2.042 236 L HA -0.208 3.952 4.340 -0.300 0.000 0.210 236 L C 2.754 179.644 176.870 0.033 0.000 1.076 236 L CA 1.592 56.422 54.840 -0.017 0.000 0.749 236 L CB -0.588 41.469 42.059 -0.004 0.000 0.893 236 L HN 0.422 nan 8.230 nan 0.000 0.432 237 E N 0.292 120.497 120.200 0.007 0.000 2.085 237 E HA -0.281 3.889 4.350 -0.300 0.000 0.194 237 E C 2.156 178.745 176.600 -0.018 0.000 0.994 237 E CA 1.748 58.155 56.400 0.012 0.000 0.801 237 E CB -0.145 29.537 29.700 -0.031 0.000 0.743 237 E HN 0.489 nan 8.360 nan 0.000 0.453 238 M N -0.137 119.384 119.600 -0.130 0.000 2.080 238 M HA -0.208 4.092 4.480 -0.300 0.000 0.260 238 M C 2.514 178.623 176.300 -0.319 0.000 1.068 238 M CA 1.800 56.893 55.300 -0.344 0.000 1.109 238 M CB -0.415 32.009 32.600 -0.294 0.000 1.342 238 M HN 0.124 nan 8.290 nan 0.000 0.405 239 C N 0.020 119.239 119.300 -0.135 0.000 2.388 239 C HA -0.232 4.048 4.460 -0.300 0.000 0.277 239 C C 2.326 177.301 174.990 -0.026 0.000 1.210 239 C CA 1.438 60.412 59.018 -0.072 0.000 1.743 239 C CB -1.633 26.103 27.740 -0.006 0.000 2.047 239 C HN 0.928 nan 8.230 nan 0.000 0.458 240 W N 0.994 122.230 121.300 -0.106 0.000 2.321 240 W HA -0.209 4.466 4.660 0.025 0.000 0.306 240 W C 2.549 179.032 176.519 -0.060 0.000 1.217 240 W CA 1.727 59.038 57.345 -0.057 0.000 1.257 240 W CB -0.317 29.120 29.460 -0.038 0.000 1.145 240 W HN 0.352 nan 8.180 nan 0.000 0.509 241 Q N 0.032 119.939 119.800 0.178 0.000 2.050 241 Q HA -0.166 3.994 4.340 -0.300 0.000 0.202 241 Q C 2.404 178.376 176.000 -0.047 0.000 0.980 241 Q CA 1.903 57.754 55.803 0.081 0.000 0.840 241 Q CB -1.377 27.333 28.738 -0.048 0.000 0.898 241 Q HN 0.432 nan 8.270 nan 0.000 0.424 242 A N 1.448 124.156 122.820 -0.187 0.000 1.865 242 A HA -0.186 3.954 4.320 -0.300 0.000 0.217 242 A C 2.098 179.719 177.584 0.061 0.000 1.191 242 A CA 1.446 53.453 52.037 -0.049 0.000 0.623 242 A CB -0.597 18.317 19.000 -0.144 0.000 0.826 242 A HN 0.262 nan 8.150 nan 0.000 0.444 243 I N 0.359 120.876 120.570 -0.087 0.000 2.142 243 I HA -0.229 3.761 4.170 -0.300 0.000 0.240 243 I C 2.208 178.194 176.117 -0.220 0.000 1.078 243 I CA 2.197 63.417 61.300 -0.132 0.000 1.343 243 I CB -1.687 36.189 38.000 -0.206 0.000 1.046 243 I HN 0.426 nan 8.210 nan 0.000 0.405 244 D N 0.794 120.912 120.400 -0.470 0.000 2.190 244 D HA -0.241 4.219 4.640 -0.300 0.000 0.200 244 D C 1.891 178.100 176.300 -0.152 0.000 0.992 244 D CA 1.344 55.045 54.000 -0.499 0.000 0.854 244 D CB 0.006 40.245 40.800 -0.934 0.000 0.936 244 D HN 0.417 nan 8.370 nan 0.000 0.462 245 Q N -1.496 118.311 119.800 0.012 0.000 2.280 245 Q HA 0.301 4.461 4.340 -0.300 0.000 0.202 245 Q C 0.903 176.987 176.000 0.140 0.000 0.903 245 Q CA 0.377 56.274 55.803 0.157 0.000 0.948 245 Q CB 0.857 29.827 28.738 0.386 0.000 1.058 245 Q HN 0.381 nan 8.270 nan 0.000 0.493 246 G N 0.156 108.999 108.800 0.072 0.000 2.163 246 G HA2 -0.231 3.548 3.960 -0.300 0.000 0.213 246 G HA3 -0.231 3.548 3.960 -0.300 0.000 0.213 246 G C 0.228 175.159 174.900 0.052 0.000 0.991 246 G CA -0.209 44.904 45.100 0.022 0.000 0.653 246 G HN 0.490 nan 8.290 nan 0.000 0.518 247 A N 0.192 123.114 122.820 0.170 0.000 2.425 247 A HA 0.687 4.827 4.320 -0.300 0.000 0.242 247 A C 1.428 179.068 177.584 0.094 0.000 1.077 247 A CA 1.180 53.326 52.037 0.183 0.000 0.781 247 A CB 0.472 19.648 19.000 0.293 0.000 1.020 247 A HN 0.992 nan 8.150 nan 0.000 0.494 248 S N 0.043 115.812 115.700 0.115 0.000 2.524 248 S HA 0.446 4.736 4.470 -0.300 0.000 0.215 248 S C 0.703 175.445 174.600 0.236 0.000 0.986 248 S CA 0.396 58.688 58.200 0.152 0.000 0.911 248 S CB 0.175 63.452 63.200 0.128 0.000 0.805 248 S HN 1.461 nan 8.310 nan 0.000 0.501 249 G N 0.851 109.753 108.800 0.171 0.000 2.506 249 G HA2 0.519 4.299 3.960 -0.300 0.000 0.292 249 G HA3 0.519 4.299 3.960 -0.300 0.000 0.292 249 G C -1.645 173.296 174.900 0.069 0.000 1.425 249 G CA -0.290 44.867 45.100 0.095 0.000 0.788 249 G HN 0.520 nan 8.290 nan 0.000 0.490 250 V N -1.827 118.112 119.914 0.041 0.000 2.789 250 V HA 0.854 4.793 4.120 -0.300 0.000 0.311 250 V C -1.672 174.441 176.094 0.033 0.000 1.073 250 V CA -0.959 61.361 62.300 0.034 0.000 0.921 250 V CB 2.147 33.982 31.823 0.021 0.000 1.009 250 V HN 0.814 nan 8.190 nan 0.000 0.426 251 D N 5.102 125.526 120.400 0.040 0.000 2.440 251 D HA 0.460 4.920 4.640 -0.300 0.000 0.239 251 D C -0.472 175.887 176.300 0.099 0.000 1.084 251 D CA -0.490 53.553 54.000 0.071 0.000 0.843 251 D CB 1.476 42.316 40.800 0.067 0.000 1.097 251 D HN 0.549 nan 8.370 nan 0.000 0.531 252 M N 3.730 123.392 119.600 0.104 0.000 2.069 252 M HA 0.342 4.642 4.480 -0.300 0.000 0.349 252 M C 1.107 177.522 176.300 0.192 0.000 1.194 252 M CA -0.475 54.883 55.300 0.097 0.000 1.081 252 M CB 0.717 33.337 32.600 0.033 0.000 1.500 252 M HN 0.547 nan 8.290 nan 0.000 0.438 253 G N 2.948 111.910 108.800 0.270 0.000 2.648 253 G HA2 -0.048 3.732 3.960 -0.300 0.000 0.217 253 G HA3 -0.048 3.732 3.960 -0.300 0.000 0.217 253 G C 1.434 176.291 174.900 -0.072 0.000 1.386 253 G CA 0.135 45.618 45.100 0.638 0.000 0.920 253 G HN 0.523 nan 8.290 nan 0.000 0.540 254 R N 0.629 120.869 120.500 -0.433 0.000 2.103 254 R HA -0.016 4.144 4.340 -0.300 0.000 0.242 254 R C 2.304 178.167 176.300 -0.729 0.000 1.142 254 R CA 1.242 56.720 56.100 -1.036 0.000 0.960 254 R CB -0.359 29.707 30.300 -0.390 0.000 0.858 254 R HN 0.276 nan 8.270 nan 0.000 0.439 255 N N -0.048 118.446 118.700 -0.344 0.000 2.585 255 N HA -0.107 4.453 4.740 -0.300 0.000 0.188 255 N C 1.145 176.526 175.510 -0.214 0.000 1.102 255 N CA 1.036 53.951 53.050 -0.224 0.000 0.920 255 N CB 0.204 38.617 38.487 -0.124 0.000 0.963 255 N HN 0.323 nan 8.380 nan 0.000 0.447 256 I N -0.812 119.611 120.570 -0.245 0.000 3.393 256 I HA -0.050 3.940 4.170 -0.300 0.000 0.250 256 I C 1.629 177.693 176.117 -0.089 0.000 1.122 256 I CA 0.207 61.450 61.300 -0.094 0.000 1.484 256 I CB -0.508 37.536 38.000 0.075 0.000 1.468 256 I HN -0.091 nan 8.210 nan 0.000 0.461 257 F N 1.160 121.113 119.950 0.004 0.000 2.333 257 F HA -0.075 4.273 4.527 -0.298 0.000 0.300 257 F C 2.264 178.046 175.800 -0.030 0.000 1.083 257 F CA 0.788 58.777 58.000 -0.018 0.000 1.395 257 F CB -0.971 38.026 39.000 -0.006 0.000 1.056 257 F HN 0.066 nan 8.300 nan 0.000 0.529 258 Q N 0.505 120.091 119.800 -0.356 0.000 2.354 258 Q HA 0.050 4.210 4.340 -0.300 0.000 0.203 258 Q C 1.082 177.005 176.000 -0.128 0.000 0.933 258 Q CA 0.207 55.882 55.803 -0.214 0.000 0.901 258 Q CB 0.126 28.680 28.738 -0.306 0.000 1.007 258 Q HN 0.378 nan 8.270 nan 0.000 0.495 259 S N 0.896 116.522 115.700 -0.123 0.000 2.563 259 S HA -0.076 4.213 4.470 -0.300 0.000 0.284 259 S C 0.561 175.144 174.600 -0.030 0.000 1.331 259 S CA -0.357 57.813 58.200 -0.049 0.000 1.047 259 S CB 0.477 63.659 63.200 -0.030 0.000 0.859 259 S HN 0.188 nan 8.310 nan 0.000 0.514 260 D N 1.267 121.660 120.400 -0.013 0.000 2.264 260 D HA -0.037 4.423 4.640 -0.300 0.000 0.208 260 D C 0.207 176.280 176.300 -0.378 0.000 0.966 260 D CA 1.177 55.069 54.000 -0.181 0.000 0.864 260 D CB -0.060 40.614 40.800 -0.211 0.000 0.933 260 D HN 0.623 nan 8.370 nan 0.000 0.499 261 H N -0.623 118.473 119.070 0.043 0.000 2.348 261 H HA 0.189 4.567 4.556 -0.297 0.000 0.232 261 H C -1.737 173.625 175.328 0.056 0.000 1.419 261 H CA -1.399 54.674 56.048 0.042 0.000 1.416 261 H CB 1.579 31.363 29.762 0.037 0.000 1.510 261 H HN -0.021 nan 8.280 nan 0.000 0.507 262 P HA -0.181 nan 4.420 nan 0.000 0.213 262 P C 1.920 179.221 177.300 0.001 0.000 1.170 262 P CA 0.751 63.867 63.100 0.027 0.000 0.898 262 P CB 0.451 32.152 31.700 0.002 0.000 0.787 263 V N 0.127 120.008 119.914 -0.055 0.000 2.332 263 V HA -0.299 3.640 4.120 -0.300 0.000 0.248 263 V C 2.482 178.499 176.094 -0.128 0.000 1.055 263 V CA 2.332 64.511 62.300 -0.200 0.000 1.038 263 V CB -1.793 29.858 31.823 -0.287 0.000 0.651 263 V HN 0.110 nan 8.190 nan 0.000 0.450 264 A N -0.647 122.171 122.820 -0.003 0.000 1.908 264 A HA -0.308 3.832 4.320 -0.300 0.000 0.218 264 A C 2.167 179.833 177.584 0.136 0.000 1.181 264 A CA 2.522 54.599 52.037 0.067 0.000 0.627 264 A CB -0.585 18.463 19.000 0.081 0.000 0.818 264 A HN 0.475 nan 8.150 nan 0.000 0.445 265 M N -0.261 119.412 119.600 0.121 0.000 2.080 265 M HA -0.131 4.169 4.480 -0.300 0.000 0.260 265 M C 2.110 178.382 176.300 -0.047 0.000 1.068 265 M CA 1.904 57.169 55.300 -0.057 0.000 1.109 265 M CB -0.650 31.878 32.600 -0.120 0.000 1.342 265 M HN 0.456 nan 8.290 nan 0.000 0.405 266 M N -0.321 119.261 119.600 -0.029 0.000 2.117 266 M HA -0.249 4.051 4.480 -0.300 0.000 0.262 266 M C 1.882 178.176 176.300 -0.010 0.000 1.065 266 M CA 1.722 57.014 55.300 -0.014 0.000 1.114 266 M CB -0.695 31.907 32.600 0.003 0.000 1.361 266 M HN 0.233 nan 8.290 nan 0.000 0.408 267 K N 0.594 120.984 120.400 -0.018 0.000 2.147 267 K HA -0.056 4.084 4.320 -0.300 0.000 0.205 267 K C 2.138 178.759 176.600 0.035 0.000 1.049 267 K CA 1.428 57.723 56.287 0.013 0.000 0.936 267 K CB -0.456 32.047 32.500 0.006 0.000 0.722 267 K HN 0.294 nan 8.250 nan 0.000 0.446 268 A N 1.751 124.586 122.820 0.026 0.000 1.865 268 A HA -0.134 4.006 4.320 -0.300 0.000 0.217 268 A C 2.525 180.124 177.584 0.025 0.000 1.191 268 A CA 1.677 53.731 52.037 0.028 0.000 0.623 268 A CB -0.833 18.145 19.000 -0.036 0.000 0.826 268 A HN 0.077 nan 8.150 nan 0.000 0.444 269 V N 0.541 120.453 119.914 -0.004 0.000 2.343 269 V HA -0.313 3.627 4.120 -0.300 0.000 0.247 269 V C 2.662 178.757 176.094 0.002 0.000 1.051 269 V CA 2.091 64.392 62.300 0.001 0.000 1.036 269 V CB -1.076 30.741 31.823 -0.011 0.000 0.654 269 V HN 0.621 nan 8.190 nan 0.000 0.451 270 Q N 0.330 120.114 119.800 -0.027 0.000 2.112 270 Q HA -0.251 3.909 4.340 -0.300 0.000 0.206 270 Q C 2.474 178.454 176.000 -0.033 0.000 0.987 270 Q CA 2.032 57.767 55.803 -0.113 0.000 0.858 270 Q CB -0.563 28.116 28.738 -0.098 0.000 0.905 270 Q HN 0.670 nan 8.270 nan 0.000 0.420 271 A N 0.873 123.750 122.820 0.095 0.000 1.858 271 A HA -0.138 4.002 4.320 -0.300 0.000 0.216 271 A C 2.468 180.149 177.584 0.162 0.000 1.190 271 A CA 1.590 53.747 52.037 0.199 0.000 0.617 271 A CB -0.871 18.234 19.000 0.176 0.000 0.827 271 A HN 0.201 nan 8.150 nan 0.000 0.443 272 V N -0.386 119.609 119.914 0.134 0.000 2.287 272 V HA -0.248 3.691 4.120 -0.300 0.000 0.248 272 V C 2.590 178.732 176.094 0.079 0.000 1.053 272 V CA 2.132 64.524 62.300 0.154 0.000 1.027 272 V CB -0.785 31.133 31.823 0.158 0.000 0.646 272 V HN 0.384 nan 8.190 nan 0.000 0.447 273 V N -0.577 119.376 119.914 0.066 0.000 2.229 273 V HA -0.241 3.699 4.120 -0.300 0.000 0.243 273 V C 2.236 178.383 176.094 0.088 0.000 1.042 273 V CA 2.246 64.594 62.300 0.081 0.000 1.000 273 V CB -0.836 31.086 31.823 0.166 0.000 0.637 273 V HN 0.614 nan 8.190 nan 0.000 0.446 274 H N -1.341 117.612 119.070 -0.195 0.000 2.415 274 H HA 0.006 4.380 4.556 -0.304 0.000 0.297 274 H C 1.996 177.161 175.328 -0.273 0.000 1.048 274 H CA 1.306 57.166 56.048 -0.312 0.000 1.365 274 H CB 0.234 29.655 29.762 -0.568 0.000 1.421 274 H HN 0.488 nan 8.280 nan 0.000 0.533 275 H N -0.401 118.769 119.070 0.167 0.000 2.622 275 H HA 0.090 4.462 4.556 -0.307 0.000 0.269 275 H C 0.699 176.083 175.328 0.093 0.000 0.977 275 H CA -0.050 56.064 56.048 0.110 0.000 1.179 275 H CB 0.567 30.387 29.762 0.097 0.000 1.458 275 H HN 0.358 nan 8.280 nan 0.000 0.531 276 N N 0.596 119.399 118.700 0.172 0.000 2.984 276 N HA -0.162 4.398 4.740 -0.300 0.000 0.227 276 N C -0.215 175.434 175.510 0.231 0.000 0.903 276 N CA 0.494 53.636 53.050 0.153 0.000 0.995 276 N CB -0.572 37.993 38.487 0.129 0.000 1.065 276 N HN 0.372 nan 8.380 nan 0.000 0.585 277 E N 1.246 121.586 120.200 0.234 0.000 2.467 277 E HA -0.015 4.155 4.350 -0.300 0.000 0.264 277 E C 0.877 177.668 176.600 0.318 0.000 1.020 277 E CA 0.604 57.138 56.400 0.223 0.000 0.945 277 E CB 0.506 30.313 29.700 0.178 0.000 0.942 277 E HN 0.356 nan 8.360 nan 0.000 0.449 278 T N -0.414 114.264 114.554 0.207 0.000 2.868 278 T HA 0.328 4.497 4.350 -0.300 0.000 0.292 278 T C 1.340 176.010 174.700 -0.051 0.000 1.028 278 T CA -0.037 62.089 62.100 0.043 0.000 1.059 278 T CB 1.247 70.067 68.868 -0.081 0.000 0.991 278 T HN 0.408 nan 8.240 nan 0.000 0.531 279 A N 2.815 125.435 122.820 -0.334 0.000 1.884 279 A HA -0.166 3.974 4.320 -0.300 0.000 0.219 279 A C 2.009 179.582 177.584 -0.019 0.000 1.197 279 A CA 2.440 54.403 52.037 -0.125 0.000 0.637 279 A CB -1.286 17.574 19.000 -0.233 0.000 0.827 279 A HN 0.949 nan 8.150 nan 0.000 0.450 280 D N -0.742 119.610 120.400 -0.081 0.000 2.092 280 D HA -0.143 4.317 4.640 -0.300 0.000 0.193 280 D C 2.205 178.536 176.300 0.052 0.000 0.994 280 D CA 1.448 55.432 54.000 -0.026 0.000 0.828 280 D CB -0.434 40.316 40.800 -0.084 0.000 0.963 280 D HN 0.460 nan 8.370 nan 0.000 0.450 281 R N 0.674 121.196 120.500 0.036 0.000 2.096 281 R HA -0.115 4.045 4.340 -0.300 0.000 0.240 281 R C 2.308 178.675 176.300 0.112 0.000 1.139 281 R CA 1.310 57.450 56.100 0.067 0.000 0.952 281 R CB -0.499 29.836 30.300 0.059 0.000 0.854 281 R HN 0.150 nan 8.270 nan 0.000 0.436 282 A N 1.010 123.901 122.820 0.119 0.000 1.859 282 A HA -0.289 3.851 4.320 -0.300 0.000 0.218 282 A C 2.053 179.738 177.584 0.169 0.000 1.209 282 A CA 1.782 53.898 52.037 0.131 0.000 0.639 282 A CB -1.220 17.857 19.000 0.128 0.000 0.835 282 A HN 0.546 nan 8.150 nan 0.000 0.450 283 Y N 0.687 121.023 120.300 0.060 0.000 2.139 283 Y HA -0.308 4.045 4.550 -0.328 0.000 0.282 283 Y C 2.393 178.385 175.900 0.152 0.000 1.179 283 Y CA 2.401 60.569 58.100 0.113 0.000 1.161 283 Y CB -0.188 38.308 38.460 0.061 0.000 0.970 283 Y HN 0.521 nan 8.280 nan 0.000 0.511 284 E N 0.130 120.589 120.200 0.430 0.000 2.051 284 E HA -0.229 3.941 4.350 -0.300 0.000 0.192 284 E C 2.238 178.919 176.600 0.135 0.000 0.991 284 E CA 1.427 57.993 56.400 0.278 0.000 0.799 284 E CB -0.396 29.386 29.700 0.137 0.000 0.748 284 E HN 0.531 nan 8.360 nan 0.000 0.449 285 L N 0.761 122.046 121.223 0.102 0.000 2.265 285 L HA -0.143 4.017 4.340 -0.300 0.000 0.215 285 L C 2.149 179.036 176.870 0.029 0.000 1.117 285 L CA 1.625 56.494 54.840 0.048 0.000 0.782 285 L CB -1.355 40.735 42.059 0.051 0.000 0.914 285 L HN 0.145 nan 8.230 nan 0.000 0.441 286 Y N 1.479 121.722 120.300 -0.096 0.000 2.070 286 Y HA -0.255 4.111 4.550 -0.308 0.000 0.280 286 Y C 2.478 178.243 175.900 -0.224 0.000 1.148 286 Y CA 2.218 60.183 58.100 -0.225 0.000 1.125 286 Y CB -0.837 37.335 38.460 -0.481 0.000 0.975 286 Y HN 0.167 nan 8.280 nan 0.000 0.492 287 L N -0.224 120.692 121.223 -0.512 0.000 2.046 287 L HA -0.218 3.941 4.340 -0.300 0.000 0.208 287 L C 2.961 179.654 176.870 -0.295 0.000 1.077 287 L CA 1.761 56.306 54.840 -0.493 0.000 0.747 287 L CB -0.927 41.062 42.059 -0.117 0.000 0.896 287 L HN 0.396 nan 8.230 nan 0.000 0.432 288 S N -0.221 115.389 115.700 -0.149 0.000 2.368 288 S HA -0.256 4.034 4.470 -0.300 0.000 0.226 288 S C 1.917 176.445 174.600 -0.120 0.000 1.044 288 S CA 1.804 59.947 58.200 -0.096 0.000 1.062 288 S CB -0.220 62.956 63.200 -0.040 0.000 0.931 288 S HN 0.420 nan 8.310 nan 0.000 0.440 289 E N 1.251 121.369 120.200 -0.137 0.000 2.427 289 E HA 0.112 4.282 4.350 -0.300 0.000 0.196 289 E C 0.860 177.382 176.600 -0.131 0.000 1.028 289 E CA 0.322 56.658 56.400 -0.106 0.000 0.864 289 E CB -0.163 29.498 29.700 -0.064 0.000 0.813 289 E HN 0.636 nan 8.360 nan 0.000 0.514 290 K N 0.000 120.249 120.400 -0.251 0.000 2.780 290 K HA 0.000 4.140 4.320 -0.300 0.000 0.191 290 K CA 0.000 56.151 56.287 -0.227 0.000 0.838 290 K CB 0.000 32.159 32.500 -0.568 0.000 1.064 290 K HN 0.000 nan 8.250 nan 0.000 0.543