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 1x31_1_C DATA FIRST_RESID 6 DATA SEQUENCE QLRRSPAAHL AAAMEAAEVA GERAVTLREV AFTTQLGLRA VPGSTGHAAL DATA SEQUENCE AAATGVGLPA AVGEVAGDVS GTAVLWLGPD EFLLAAEENP ALLDTLQGAL DATA SEQUENCE GQEPGQVLDL SANRSVLQLE GPAAALVLRK SCPADLHPRE FGVNRAITTS DATA SEQUENCE LANIPVLLWR TGEQSWRILP RASFTEHTVH WLIDAMSEFS AAEVA 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 6 Q HA 0.000 nan 4.340 nan 0.000 0.214 6 Q C 0.000 175.968 176.000 -0.053 0.000 1.003 6 Q CA 0.000 55.788 55.803 -0.024 0.000 1.022 6 Q CB 0.000 28.726 28.738 -0.021 0.000 1.108 7 L N -2.141 119.062 121.223 -0.033 0.000 4.081 7 L HA -0.317 4.023 4.340 -0.000 0.000 0.374 7 L C 0.351 177.198 176.870 -0.037 0.000 0.713 7 L CA 2.383 57.198 54.840 -0.041 0.000 2.809 7 L CB -1.066 40.954 42.059 -0.064 0.000 0.820 7 L HN 0.917 nan 8.230 nan 0.000 0.697 8 R N 0.060 120.527 120.500 -0.057 0.000 2.808 8 R HA 0.785 5.125 4.340 -0.000 0.000 0.272 8 R C -0.489 175.899 176.300 0.148 0.000 0.995 8 R CA -0.960 55.139 56.100 -0.002 0.000 0.917 8 R CB 2.381 32.603 30.300 -0.129 0.000 1.217 8 R HN 0.132 nan 8.270 nan 0.000 0.471 9 R N 1.307 121.966 120.500 0.266 0.000 2.514 9 R HA 0.237 4.577 4.340 -0.000 0.000 0.296 9 R C -0.915 175.550 176.300 0.275 0.000 1.012 9 R CA -0.467 55.810 56.100 0.294 0.000 0.897 9 R CB 2.009 32.393 30.300 0.140 0.000 1.184 9 R HN 0.967 nan 8.270 nan 0.000 0.440 10 S N 3.734 119.511 115.700 0.128 0.000 2.579 10 S HA 0.177 4.647 4.470 -0.000 0.000 0.275 10 S C -1.757 172.839 174.600 -0.007 0.000 1.345 10 S CA -0.945 57.157 58.200 -0.164 0.000 1.031 10 S CB 1.134 64.034 63.200 -0.499 0.000 0.892 10 S HN 0.529 nan 8.310 nan 0.000 0.529 11 P HA 0.068 nan 4.420 nan 0.000 0.222 11 P C 0.718 178.099 177.300 0.134 0.000 1.147 11 P CA 1.335 64.475 63.100 0.066 0.000 0.790 11 P CB -0.042 31.688 31.700 0.051 0.000 0.780 12 A N -1.295 121.553 122.820 0.047 0.000 2.470 12 A HA 0.568 4.888 4.320 -0.000 0.000 0.251 12 A C 1.946 179.514 177.584 -0.027 0.000 1.245 12 A CA 0.492 52.521 52.037 -0.013 0.000 0.932 12 A CB -0.691 18.270 19.000 -0.065 0.000 1.037 12 A HN 0.091 nan 8.150 nan 0.000 0.522 13 A N 1.145 124.008 122.820 0.072 0.000 1.873 13 A HA -0.256 4.064 4.320 -0.000 0.000 0.218 13 A C 1.958 179.593 177.584 0.085 0.000 1.193 13 A CA 1.874 53.950 52.037 0.064 0.000 0.629 13 A CB -1.053 18.003 19.000 0.094 0.000 0.826 13 A HN 0.864 nan 8.150 nan 0.000 0.447 14 H N -0.564 118.504 119.070 -0.004 0.000 2.567 14 H HA 0.117 4.673 4.556 0.000 0.000 0.276 14 H C 1.078 176.406 175.328 0.001 0.000 1.016 14 H CA 1.198 57.249 56.048 0.004 0.000 1.186 14 H CB -0.553 29.214 29.762 0.009 0.000 1.351 14 H HN 0.483 nan 8.280 nan 0.000 0.605 15 L N -0.065 120.916 121.223 -0.405 0.000 2.808 15 L HA 0.380 4.720 4.340 -0.000 0.000 0.246 15 L C 2.429 179.209 176.870 -0.150 0.000 1.153 15 L CA 0.282 54.922 54.840 -0.333 0.000 0.956 15 L CB 0.190 41.976 42.059 -0.456 0.000 1.270 15 L HN 0.203 nan 8.230 nan 0.000 0.528 16 A N 1.076 123.839 122.820 -0.094 0.000 1.892 16 A HA -0.229 4.091 4.320 -0.000 0.000 0.218 16 A C 2.553 180.116 177.584 -0.035 0.000 1.188 16 A CA 2.154 54.160 52.037 -0.051 0.000 0.631 16 A CB -0.437 18.548 19.000 -0.024 0.000 0.822 16 A HN 0.397 nan 8.150 nan 0.000 0.447 17 A N -0.340 122.465 122.820 -0.026 0.000 1.877 17 A HA 0.177 4.497 4.320 -0.000 0.000 0.216 17 A C 2.537 180.111 177.584 -0.016 0.000 1.186 17 A CA 2.163 54.192 52.037 -0.013 0.000 0.620 17 A CB -1.087 17.912 19.000 -0.002 0.000 0.822 17 A HN 1.118 nan 8.150 nan 0.000 0.443 18 A N -0.414 122.392 122.820 -0.024 0.000 1.902 18 A HA -0.157 4.163 4.320 -0.000 0.000 0.217 18 A C 2.276 179.849 177.584 -0.018 0.000 1.181 18 A CA 1.910 53.938 52.037 -0.015 0.000 0.623 18 A CB -0.575 18.419 19.000 -0.010 0.000 0.818 18 A HN 0.540 nan 8.150 nan 0.000 0.443 19 M N -1.265 118.315 119.600 -0.034 0.000 2.175 19 M HA -0.141 4.339 4.480 -0.000 0.000 0.264 19 M C 2.197 178.486 176.300 -0.017 0.000 1.063 19 M CA 1.796 57.079 55.300 -0.027 0.000 1.119 19 M CB -0.383 32.194 32.600 -0.039 0.000 1.377 19 M HN 0.638 nan 8.290 nan 0.000 0.415 20 E N 0.773 120.963 120.200 -0.017 0.000 2.072 20 E HA -0.153 4.197 4.350 -0.000 0.000 0.191 20 E C 1.904 178.500 176.600 -0.008 0.000 0.985 20 E CA 1.208 57.601 56.400 -0.011 0.000 0.801 20 E CB 0.057 29.751 29.700 -0.010 0.000 0.750 20 E HN 0.467 nan 8.360 nan 0.000 0.452 21 A N 0.612 123.428 122.820 -0.008 0.000 2.121 21 A HA 0.060 4.380 4.320 -0.000 0.000 0.218 21 A C 2.116 179.696 177.584 -0.006 0.000 1.154 21 A CA 1.191 53.224 52.037 -0.006 0.000 0.679 21 A CB -0.301 18.695 19.000 -0.006 0.000 0.795 21 A HN 0.350 nan 8.150 nan 0.000 0.458 22 A N -0.478 122.338 122.820 -0.006 0.000 2.208 22 A HA 0.133 4.453 4.320 -0.000 0.000 0.209 22 A C 0.915 178.501 177.584 0.004 0.000 1.161 22 A CA 0.138 52.173 52.037 -0.004 0.000 0.782 22 A CB -0.314 18.683 19.000 -0.006 0.000 0.816 22 A HN 0.598 nan 8.150 nan 0.000 0.477 23 E N 0.521 120.723 120.200 0.002 0.000 2.502 23 E HA 0.214 4.564 4.350 -0.000 0.000 0.261 23 E C -1.103 175.505 176.600 0.013 0.000 0.974 23 E CA 0.123 56.526 56.400 0.005 0.000 0.936 23 E CB 0.466 30.166 29.700 0.000 0.000 0.926 23 E HN 0.135 nan 8.360 nan 0.000 0.459 24 V N 3.076 123.002 119.914 0.020 0.000 2.628 24 V HA 0.647 4.767 4.120 -0.000 0.000 0.306 24 V C 0.083 176.188 176.094 0.019 0.000 1.045 24 V CA -0.488 61.832 62.300 0.033 0.000 0.905 24 V CB 1.470 33.337 31.823 0.073 0.000 0.997 24 V HN 0.838 nan 8.190 nan 0.000 0.436 25 A N 2.514 125.345 122.820 0.019 0.000 2.344 25 A HA 1.055 5.375 4.320 -0.000 0.000 0.307 25 A C 0.401 177.993 177.584 0.014 0.000 1.151 25 A CA -0.036 52.007 52.037 0.010 0.000 0.842 25 A CB 1.331 20.335 19.000 0.006 0.000 1.350 25 A HN 2.249 nan 8.150 nan 0.000 0.459 26 G N -0.599 108.205 108.800 0.007 0.000 2.582 26 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.222 26 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.222 26 G C 0.282 175.185 174.900 0.004 0.000 1.311 26 G CA 0.262 45.367 45.100 0.009 0.000 0.915 26 G HN 0.777 nan 8.290 nan 0.000 0.528 27 E N 0.196 120.400 120.200 0.008 0.000 2.204 27 E HA -0.093 4.257 4.350 -0.000 0.000 0.195 27 E C 1.956 178.551 176.600 -0.008 0.000 0.990 27 E CA 1.071 57.471 56.400 0.001 0.000 0.821 27 E CB 0.015 29.720 29.700 0.008 0.000 0.750 27 E HN 0.400 nan 8.360 nan 0.000 0.477 28 R N 0.597 121.102 120.500 0.008 0.000 2.694 28 R HA 0.301 4.641 4.340 -0.000 0.000 0.334 28 R C -0.269 176.007 176.300 -0.039 0.000 1.143 28 R CA -0.405 55.686 56.100 -0.016 0.000 1.073 28 R CB 0.916 31.279 30.300 0.105 0.000 1.366 28 R HN -0.038 nan 8.270 nan 0.000 0.577 29 A N 0.808 123.608 122.820 -0.034 0.000 2.483 29 A HA 0.352 4.672 4.320 -0.000 0.000 0.238 29 A C -0.091 177.454 177.584 -0.065 0.000 1.070 29 A CA 0.033 52.052 52.037 -0.029 0.000 0.770 29 A CB 0.836 19.824 19.000 -0.020 0.000 1.008 29 A HN 0.186 nan 8.150 nan 0.000 0.497 30 V N 1.960 121.849 119.914 -0.042 0.000 2.950 30 V HA 0.673 4.793 4.120 -0.000 0.000 0.295 30 V C -0.363 175.721 176.094 -0.017 0.000 1.297 30 V CA 0.335 62.605 62.300 -0.050 0.000 0.962 30 V CB 2.338 34.101 31.823 -0.101 0.000 1.081 30 V HN 1.678 nan 8.190 nan 0.000 0.432 31 T N 4.113 118.660 114.554 -0.012 0.000 2.916 31 T HA 0.859 5.209 4.350 -0.000 0.000 0.292 31 T C -1.280 173.420 174.700 -0.001 0.000 1.055 31 T CA -0.761 61.336 62.100 -0.006 0.000 1.009 31 T CB 1.779 70.642 68.868 -0.009 0.000 1.118 31 T HN 1.199 nan 8.240 nan 0.000 0.497 32 L N 1.940 123.162 121.223 -0.002 0.000 2.438 32 L HA 0.807 5.147 4.340 -0.000 0.000 0.270 32 L C -0.684 176.180 176.870 -0.009 0.000 0.972 32 L CA -0.526 54.314 54.840 0.001 0.000 0.831 32 L CB 1.681 43.743 42.059 0.005 0.000 1.273 32 L HN 1.095 nan 8.230 nan 0.000 0.405 33 R N 2.427 122.921 120.500 -0.011 0.000 2.764 33 R HA 0.623 4.963 4.340 -0.000 0.000 0.270 33 R C -1.365 174.920 176.300 -0.026 0.000 1.014 33 R CA -0.928 55.159 56.100 -0.022 0.000 0.904 33 R CB 1.625 31.911 30.300 -0.022 0.000 1.236 33 R HN 0.587 nan 8.270 nan 0.000 0.466 34 E N 1.439 121.615 120.200 -0.040 0.000 2.231 34 E HA 0.307 4.657 4.350 -0.000 0.000 0.277 34 E C -1.138 175.428 176.600 -0.057 0.000 0.999 34 E CA -0.893 55.477 56.400 -0.050 0.000 0.827 34 E CB 1.812 31.467 29.700 -0.075 0.000 1.101 34 E HN 0.376 nan 8.360 nan 0.000 0.393 35 V N 3.931 123.814 119.914 -0.051 0.000 2.294 35 V HA 0.441 4.561 4.120 -0.000 0.000 0.272 35 V C 0.113 176.159 176.094 -0.081 0.000 1.027 35 V CA -0.396 61.877 62.300 -0.046 0.000 0.823 35 V CB 0.446 32.257 31.823 -0.020 0.000 1.030 35 V HN 0.760 nan 8.190 nan 0.000 0.457 36 A N 3.831 126.563 122.820 -0.147 0.000 2.279 36 A HA 0.822 5.142 4.320 -0.000 0.000 0.303 36 A C 0.072 177.540 177.584 -0.193 0.000 1.108 36 A CA -0.452 51.375 52.037 -0.351 0.000 0.830 36 A CB -0.009 18.583 19.000 -0.681 0.000 1.106 36 A HN 0.900 nan 8.150 nan 0.000 0.493 37 F N -0.127 119.848 119.950 0.041 0.000 3.027 37 F HA -0.212 4.315 4.527 -0.000 0.000 0.276 37 F C 1.286 177.110 175.800 0.040 0.000 0.967 37 F CA 0.899 58.921 58.000 0.038 0.000 0.929 37 F CB -2.686 36.333 39.000 0.031 0.000 0.873 37 F HN 0.775 nan 8.300 nan 0.000 0.787 38 T N -3.632 111.022 114.554 0.167 0.000 2.862 38 T HA 0.653 5.003 4.350 -0.000 0.000 0.276 38 T C 0.459 175.235 174.700 0.126 0.000 0.974 38 T CA -0.588 61.592 62.100 0.133 0.000 0.966 38 T CB 1.775 70.710 68.868 0.110 0.000 1.072 38 T HN 0.119 nan 8.240 nan 0.000 0.538 39 T N 2.284 116.901 114.554 0.105 0.000 2.767 39 T HA 0.390 4.740 4.350 -0.000 0.000 0.288 39 T C -0.359 174.392 174.700 0.085 0.000 0.963 39 T CA -0.509 61.643 62.100 0.087 0.000 1.019 39 T CB 0.568 69.478 68.868 0.069 0.000 0.923 39 T HN 0.562 nan 8.240 nan 0.000 0.468 40 Q N 3.011 122.857 119.800 0.076 0.000 2.310 40 Q HA 0.534 4.874 4.340 -0.000 0.000 0.270 40 Q C -1.176 174.855 176.000 0.051 0.000 1.025 40 Q CA -0.576 55.267 55.803 0.068 0.000 0.772 40 Q CB 2.211 30.993 28.738 0.074 0.000 1.253 40 Q HN 0.533 nan 8.270 nan 0.000 0.450 41 L N 1.299 122.546 121.223 0.041 0.000 2.356 41 L HA 0.625 4.965 4.340 -0.000 0.000 0.277 41 L C 0.384 177.271 176.870 0.029 0.000 0.996 41 L CA -1.023 53.836 54.840 0.032 0.000 0.822 41 L CB 1.862 43.937 42.059 0.026 0.000 1.256 41 L HN 0.666 nan 8.230 nan 0.000 0.413 42 G N 4.345 113.159 108.800 0.023 0.000 2.355 42 G HA2 0.595 4.555 3.960 -0.000 0.000 0.276 42 G HA3 0.595 4.555 3.960 -0.000 0.000 0.276 42 G C -0.618 174.299 174.900 0.029 0.000 1.198 42 G CA -0.313 44.797 45.100 0.017 0.000 0.876 42 G HN 0.404 nan 8.290 nan 0.000 0.478 43 L N 3.145 124.404 121.223 0.060 0.000 2.362 43 L HA 0.649 4.989 4.340 -0.000 0.000 0.275 43 L C -0.296 176.649 176.870 0.125 0.000 0.998 43 L CA -1.138 53.767 54.840 0.108 0.000 0.820 43 L CB 2.143 44.295 42.059 0.155 0.000 1.270 43 L HN 0.285 nan 8.230 nan 0.000 0.415 44 R N 2.874 123.427 120.500 0.088 0.000 2.513 44 R HA 0.891 5.231 4.340 -0.000 0.000 0.301 44 R C -1.184 175.186 176.300 0.117 0.000 0.968 44 R CA -0.834 55.291 56.100 0.042 0.000 0.872 44 R CB 2.113 32.399 30.300 -0.023 0.000 1.177 44 R HN 0.804 nan 8.270 nan 0.000 0.444 45 A N 1.858 124.798 122.820 0.201 0.000 2.573 45 A HA 0.374 4.694 4.320 -0.000 0.000 0.299 45 A C -1.196 176.588 177.584 0.333 0.000 1.060 45 A CA -0.645 51.539 52.037 0.245 0.000 0.736 45 A CB 1.271 20.423 19.000 0.253 0.000 1.280 45 A HN 0.267 nan 8.150 nan 0.000 0.401 46 V N 2.722 122.747 119.914 0.185 0.000 2.530 46 V HA 0.332 4.452 4.120 -0.000 0.000 0.282 46 V C -2.140 173.929 176.094 -0.041 0.000 1.048 46 V CA -1.321 61.034 62.300 0.092 0.000 0.997 46 V CB 1.103 32.944 31.823 0.029 0.000 0.987 46 V HN 0.736 nan 8.190 nan 0.000 0.477 47 P HA 0.215 nan 4.420 nan 0.000 0.263 47 P C 0.913 178.037 177.300 -0.293 0.000 1.195 47 P CA 1.416 64.129 63.100 -0.646 0.000 0.762 47 P CB 0.491 32.017 31.700 -0.291 0.000 0.799 48 G N 1.919 110.567 108.800 -0.254 0.000 2.218 48 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.216 48 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.216 48 G C 0.367 175.254 174.900 -0.020 0.000 0.994 48 G CA 0.175 45.225 45.100 -0.084 0.000 0.637 48 G HN 0.731 nan 8.290 nan 0.000 0.505 49 S N 0.005 115.709 115.700 0.006 0.000 2.669 49 S HA 0.608 5.078 4.470 -0.000 0.000 0.270 49 S C 1.705 176.349 174.600 0.073 0.000 1.225 49 S CA 0.945 59.173 58.200 0.046 0.000 0.991 49 S CB 1.456 64.695 63.200 0.065 0.000 0.987 49 S HN 1.247 nan 8.310 nan 0.000 0.552 50 T N -1.620 112.967 114.554 0.054 0.000 2.821 50 T HA 0.050 4.400 4.350 -0.000 0.000 0.267 50 T C 2.008 176.743 174.700 0.058 0.000 1.046 50 T CA 1.096 63.225 62.100 0.048 0.000 1.139 50 T CB -1.423 67.463 68.868 0.030 0.000 0.871 50 T HN 0.828 nan 8.240 nan 0.000 0.454 51 G N 0.808 109.646 108.800 0.065 0.000 2.418 51 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.217 51 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.217 51 G C 1.593 176.538 174.900 0.074 0.000 1.158 51 G CA 0.918 46.054 45.100 0.060 0.000 0.771 51 G HN 0.660 nan 8.290 nan 0.000 0.545 52 H N 1.265 120.346 119.070 0.019 0.000 2.326 52 H HA 0.045 4.601 4.556 -0.000 0.000 0.301 52 H C 2.758 178.071 175.328 -0.026 0.000 1.081 52 H CA 1.576 57.630 56.048 0.010 0.000 1.334 52 H CB -0.248 29.539 29.762 0.042 0.000 1.385 52 H HN 0.291 nan 8.280 nan 0.000 0.504 53 A N 1.075 123.991 122.820 0.160 0.000 1.933 53 A HA -0.065 4.255 4.320 -0.000 0.000 0.218 53 A C 2.709 180.290 177.584 -0.005 0.000 1.175 53 A CA 1.732 53.818 52.037 0.081 0.000 0.628 53 A CB -0.948 18.098 19.000 0.076 0.000 0.814 53 A HN 0.569 nan 8.150 nan 0.000 0.444 54 A N -0.211 122.606 122.820 -0.005 0.000 1.873 54 A HA 0.002 4.322 4.320 -0.000 0.000 0.215 54 A C 2.162 179.711 177.584 -0.057 0.000 1.186 54 A CA 1.410 53.434 52.037 -0.022 0.000 0.616 54 A CB -0.577 18.419 19.000 -0.007 0.000 0.823 54 A HN 0.460 nan 8.150 nan 0.000 0.442 55 L N -0.745 120.423 121.223 -0.092 0.000 2.046 55 L HA -0.185 4.155 4.340 -0.000 0.000 0.208 55 L C 3.080 179.843 176.870 -0.179 0.000 1.077 55 L CA 1.023 55.784 54.840 -0.131 0.000 0.747 55 L CB -0.607 41.355 42.059 -0.163 0.000 0.896 55 L HN 0.443 nan 8.230 nan 0.000 0.432 56 A N 0.063 122.738 122.820 -0.241 0.000 1.978 56 A HA -0.162 4.158 4.320 -0.000 0.000 0.220 56 A C 2.421 179.932 177.584 -0.122 0.000 1.170 56 A CA 1.788 53.688 52.037 -0.227 0.000 0.636 56 A CB -0.521 18.352 19.000 -0.213 0.000 0.810 56 A HN 0.427 nan 8.150 nan 0.000 0.448 57 A N -1.034 121.735 122.820 -0.085 0.000 2.072 57 A HA 0.456 4.776 4.320 -0.000 0.000 0.216 57 A C 2.187 179.743 177.584 -0.047 0.000 1.156 57 A CA 1.311 53.317 52.037 -0.052 0.000 0.701 57 A CB -0.439 18.541 19.000 -0.033 0.000 0.816 57 A HN 0.917 nan 8.150 nan 0.000 0.458 58 A N -0.394 122.393 122.820 -0.056 0.000 2.147 58 A HA 0.107 4.427 4.320 -0.000 0.000 0.211 58 A C 2.217 179.775 177.584 -0.043 0.000 1.160 58 A CA 1.644 53.656 52.037 -0.042 0.000 0.781 58 A CB -0.881 18.096 19.000 -0.038 0.000 0.842 58 A HN 0.624 nan 8.150 nan 0.000 0.475 59 T N -4.077 110.440 114.554 -0.063 0.000 2.995 59 T HA 0.280 4.630 4.350 -0.000 0.000 0.269 59 T C 1.661 176.339 174.700 -0.036 0.000 1.091 59 T CA 1.477 63.544 62.100 -0.055 0.000 1.128 59 T CB -0.257 68.559 68.868 -0.086 0.000 0.891 59 T HN 1.601 nan 8.240 nan 0.000 0.492 60 G N 0.369 109.147 108.800 -0.037 0.000 2.225 60 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.254 60 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.254 60 G C 0.832 175.718 174.900 -0.022 0.000 0.988 60 G CA 0.494 45.580 45.100 -0.023 0.000 0.625 60 G HN 1.610 nan 8.290 nan 0.000 0.527 61 V N -2.703 117.191 119.914 -0.034 0.000 3.337 61 V HA 0.690 4.810 4.120 -0.000 0.000 0.307 61 V C 1.395 177.459 176.094 -0.051 0.000 1.505 61 V CA 0.802 63.084 62.300 -0.030 0.000 1.072 61 V CB -0.095 31.718 31.823 -0.017 0.000 0.929 61 V HN 2.287 nan 8.190 nan 0.000 0.455 62 G N 1.153 109.908 108.800 -0.075 0.000 2.645 62 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.239 62 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.239 62 G C -0.851 173.951 174.900 -0.163 0.000 1.331 62 G CA 0.066 45.104 45.100 -0.103 0.000 0.890 62 G HN 0.656 nan 8.290 nan 0.000 0.572 63 L N 1.196 122.301 121.223 -0.195 0.000 2.371 63 L HA 0.577 4.917 4.340 -0.000 0.000 0.262 63 L C -1.870 174.930 176.870 -0.116 0.000 1.006 63 L CA -2.001 52.658 54.840 -0.302 0.000 0.818 63 L CB 2.552 44.201 42.059 -0.684 0.000 1.354 63 L HN 0.600 nan 8.230 nan 0.000 0.415 64 P HA 0.130 nan 4.420 nan 0.000 0.275 64 P C -0.398 177.086 177.300 0.305 0.000 1.227 64 P CA -0.289 62.903 63.100 0.153 0.000 0.781 64 P CB 1.711 33.571 31.700 0.266 0.000 0.906 65 A N 1.669 124.578 122.820 0.147 0.000 2.343 65 A HA 0.593 4.913 4.320 -0.000 0.000 0.223 65 A C 0.748 178.318 177.584 -0.023 0.000 1.214 65 A CA 0.525 52.660 52.037 0.163 0.000 0.900 65 A CB 0.006 19.052 19.000 0.075 0.000 0.942 65 A HN 0.747 nan 8.150 nan 0.000 0.507 66 A N -1.481 121.082 122.820 -0.429 0.000 2.609 66 A HA 0.574 4.894 4.320 -0.000 0.000 0.291 66 A C -0.378 176.329 177.584 -1.461 0.000 1.096 66 A CA -0.192 51.346 52.037 -0.830 0.000 0.684 66 A CB 0.255 19.004 19.000 -0.418 0.000 1.282 66 A HN 1.022 nan 8.150 nan 0.000 0.412 67 V N 1.491 120.435 119.914 -1.617 0.000 2.644 67 V HA 0.377 4.497 4.120 -0.000 0.000 0.305 67 V C 1.485 177.262 176.094 -0.529 0.000 1.053 67 V CA 2.699 64.287 62.300 -1.186 0.000 1.186 67 V CB 0.409 31.853 31.823 -0.631 0.000 0.895 67 V HN 2.772 nan 8.190 nan 0.000 0.490 68 G N 3.642 112.285 108.800 -0.262 0.000 2.284 68 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.247 68 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.247 68 G C 0.386 175.202 174.900 -0.140 0.000 1.012 68 G CA 0.506 45.496 45.100 -0.184 0.000 0.618 68 G HN 1.064 nan 8.290 nan 0.000 0.521 69 E N 0.412 120.506 120.200 -0.177 0.000 2.373 69 E HA 0.465 4.815 4.350 -0.000 0.000 0.267 69 E C -0.369 176.213 176.600 -0.031 0.000 1.032 69 E CA -0.264 56.074 56.400 -0.103 0.000 0.889 69 E CB 0.903 30.523 29.700 -0.133 0.000 0.984 69 E HN 0.205 nan 8.360 nan 0.000 0.425 70 V N 3.046 122.940 119.914 -0.034 0.000 2.487 70 V HA 0.482 4.602 4.120 -0.000 0.000 0.298 70 V C -0.167 175.910 176.094 -0.028 0.000 1.028 70 V CA -0.809 61.450 62.300 -0.067 0.000 0.860 70 V CB 1.426 33.171 31.823 -0.129 0.000 0.991 70 V HN 0.822 nan 8.190 nan 0.000 0.427 71 A N 3.638 126.436 122.820 -0.036 0.000 2.331 71 A HA 0.833 5.153 4.320 -0.000 0.000 0.283 71 A C 0.900 178.478 177.584 -0.009 0.000 1.142 71 A CA 0.585 52.607 52.037 -0.026 0.000 0.812 71 A CB 0.212 19.180 19.000 -0.053 0.000 1.074 71 A HN 2.162 nan 8.150 nan 0.000 0.497 72 G N 1.498 110.307 108.800 0.015 0.000 2.598 72 G HA2 0.045 4.005 3.960 -0.000 0.000 0.244 72 G HA3 0.045 4.005 3.960 -0.000 0.000 0.244 72 G C -0.421 174.540 174.900 0.102 0.000 1.302 72 G CA 0.374 45.502 45.100 0.046 0.000 0.903 72 G HN 1.928 nan 8.290 nan 0.000 0.575 73 D N -2.789 117.701 120.400 0.150 0.000 2.665 73 D HA 0.384 5.024 4.640 -0.000 0.000 0.287 73 D C 1.039 177.513 176.300 0.290 0.000 1.266 73 D CA 0.046 54.190 54.000 0.240 0.000 0.830 73 D CB 1.258 42.142 40.800 0.140 0.000 1.356 73 D HN 1.136 nan 8.370 nan 0.000 0.437 74 V N 1.186 121.263 119.914 0.272 0.000 2.469 74 V HA -0.248 3.872 4.120 -0.000 0.000 0.251 74 V C 2.124 178.251 176.094 0.055 0.000 1.064 74 V CA 2.819 65.172 62.300 0.089 0.000 1.066 74 V CB -0.633 31.024 31.823 -0.277 0.000 0.667 74 V HN 0.651 nan 8.190 nan 0.000 0.461 75 S N -0.387 115.337 115.700 0.040 0.000 2.374 75 S HA -0.050 4.420 4.470 -0.000 0.000 0.227 75 S C 1.188 175.815 174.600 0.045 0.000 1.037 75 S CA 1.489 59.705 58.200 0.026 0.000 1.024 75 S CB -0.361 62.850 63.200 0.019 0.000 0.861 75 S HN 0.844 nan 8.310 nan 0.000 0.456 76 G N -0.211 108.630 108.800 0.068 0.000 3.244 76 G HA2 0.412 4.372 3.960 -0.000 0.000 0.197 76 G HA3 0.412 4.372 3.960 -0.000 0.000 0.197 76 G C -0.611 174.342 174.900 0.089 0.000 1.531 76 G CA -0.242 44.897 45.100 0.065 0.000 0.747 76 G HN 0.284 nan 8.290 nan 0.000 0.763 77 T N 0.888 115.487 114.554 0.074 0.000 2.882 77 T HA 0.669 5.019 4.350 -0.000 0.000 0.287 77 T C -0.239 174.513 174.700 0.086 0.000 0.992 77 T CA 0.356 62.500 62.100 0.073 0.000 1.076 77 T CB 1.467 70.358 68.868 0.038 0.000 0.961 77 T HN 0.898 nan 8.240 nan 0.000 0.490 78 A N 1.908 124.777 122.820 0.083 0.000 2.572 78 A HA 0.784 5.104 4.320 -0.000 0.000 0.295 78 A C -1.398 176.150 177.584 -0.059 0.000 1.072 78 A CA -0.685 51.372 52.037 0.034 0.000 0.691 78 A CB 1.602 20.675 19.000 0.123 0.000 1.291 78 A HN 0.640 nan 8.150 nan 0.000 0.404 79 V N 2.310 122.158 119.914 -0.109 0.000 2.525 79 V HA 0.427 4.547 4.120 -0.000 0.000 0.299 79 V C -0.403 175.621 176.094 -0.117 0.000 1.034 79 V CA -0.326 61.919 62.300 -0.093 0.000 0.863 79 V CB 1.361 33.140 31.823 -0.072 0.000 0.999 79 V HN 0.787 nan 8.190 nan 0.000 0.423 80 L N 2.784 123.933 121.223 -0.123 0.000 2.379 80 L HA 0.506 4.846 4.340 -0.000 0.000 0.269 80 L C -0.740 176.211 176.870 0.136 0.000 1.084 80 L CA -0.368 54.410 54.840 -0.104 0.000 0.802 80 L CB 1.527 43.464 42.059 -0.204 0.000 1.175 80 L HN 0.711 nan 8.230 nan 0.000 0.448 81 W N 2.452 123.748 121.300 -0.006 0.000 2.316 81 W HA 0.398 5.058 4.660 0.000 0.000 0.308 81 W C -0.110 176.390 176.519 -0.031 0.000 1.106 81 W CA -0.387 56.996 57.345 0.063 0.000 1.262 81 W CB 0.903 30.402 29.460 0.065 0.000 1.233 81 W HN 0.335 nan 8.180 nan 0.000 0.447 82 L N 5.024 126.010 121.223 -0.395 0.000 2.425 82 L HA 0.540 4.880 4.340 -0.000 0.000 0.215 82 L C 1.204 177.618 176.870 -0.760 0.000 1.065 82 L CA 0.810 55.426 54.840 -0.373 0.000 0.842 82 L CB -0.465 41.411 42.059 -0.305 0.000 1.033 82 L HN 0.510 nan 8.230 nan 0.000 0.474 83 G N -2.289 105.607 108.800 -1.506 0.000 2.608 83 G HA2 0.387 4.347 3.960 -0.000 0.000 0.291 83 G HA3 0.387 4.347 3.960 -0.000 0.000 0.291 83 G C -2.399 171.481 174.900 -1.699 0.000 1.425 83 G CA -0.335 43.878 45.100 -1.477 0.000 0.787 83 G HN -0.302 nan 8.290 nan 0.000 0.484 84 P HA -0.075 nan 4.420 nan 0.000 0.217 84 P C 0.391 177.530 177.300 -0.269 0.000 1.148 84 P CA 1.887 64.918 63.100 -0.115 0.000 0.828 84 P CB 0.203 31.944 31.700 0.068 0.000 0.783 85 D N -1.768 118.350 120.400 -0.470 0.000 2.623 85 D HA 0.136 4.776 4.640 -0.000 0.000 0.252 85 D C -0.096 175.755 176.300 -0.747 0.000 1.294 85 D CA -0.412 53.342 54.000 -0.412 0.000 0.824 85 D CB -0.239 40.473 40.800 -0.147 0.000 1.070 85 D HN 0.224 nan 8.370 nan 0.000 0.487 86 E N 0.202 119.635 120.200 -1.278 0.000 2.246 86 E HA 0.516 4.866 4.350 -0.000 0.000 0.266 86 E C -1.581 174.217 176.600 -1.337 0.000 0.880 86 E CA -0.686 55.099 56.400 -1.026 0.000 0.762 86 E CB 1.279 30.621 29.700 -0.596 0.000 1.180 86 E HN -0.070 nan 8.360 nan 0.000 0.416 87 F N 2.543 122.372 119.950 -0.202 0.000 2.629 87 F HA 0.568 5.095 4.527 -0.000 0.000 0.316 87 F C -0.980 174.752 175.800 -0.112 0.000 1.081 87 F CA -1.110 56.792 58.000 -0.163 0.000 0.954 87 F CB 1.424 40.353 39.000 -0.118 0.000 1.337 87 F HN 0.324 nan 8.300 nan 0.000 0.474 88 L N 2.696 123.975 121.223 0.093 0.000 2.406 88 L HA 0.573 4.913 4.340 -0.000 0.000 0.270 88 L C -1.427 175.451 176.870 0.014 0.000 0.982 88 L CA -0.461 54.397 54.840 0.031 0.000 0.843 88 L CB 1.432 43.490 42.059 -0.002 0.000 1.225 88 L HN 0.692 nan 8.230 nan 0.000 0.412 89 L N 4.990 126.226 121.223 0.021 0.000 2.349 89 L HA 0.837 5.177 4.340 -0.000 0.000 0.275 89 L C -0.365 176.522 176.870 0.029 0.000 1.115 89 L CA 0.038 54.882 54.840 0.008 0.000 0.820 89 L CB 1.116 43.180 42.059 0.008 0.000 1.135 89 L HN 0.840 nan 8.230 nan 0.000 0.445 90 A N 4.599 127.444 122.820 0.041 0.000 2.381 90 A HA 0.911 5.231 4.320 -0.000 0.000 0.299 90 A C -0.902 176.768 177.584 0.143 0.000 1.049 90 A CA 0.112 52.216 52.037 0.112 0.000 0.715 90 A CB 1.492 20.601 19.000 0.181 0.000 1.222 90 A HN 1.080 nan 8.150 nan 0.000 0.428 91 A N 1.449 124.345 122.820 0.126 0.000 2.599 91 A HA 0.729 5.049 4.320 -0.000 0.000 0.290 91 A C -0.530 177.113 177.584 0.098 0.000 1.101 91 A CA -0.493 51.612 52.037 0.113 0.000 0.674 91 A CB 0.575 19.623 19.000 0.080 0.000 1.277 91 A HN 0.926 nan 8.150 nan 0.000 0.419 92 E N 0.951 121.201 120.200 0.083 0.000 2.415 92 E HA 0.112 4.462 4.350 -0.000 0.000 0.262 92 E C -0.395 176.247 176.600 0.071 0.000 1.038 92 E CA -0.279 56.165 56.400 0.074 0.000 0.921 92 E CB 0.391 30.126 29.700 0.058 0.000 0.950 92 E HN 0.462 nan 8.360 nan 0.000 0.438 93 E N 2.410 122.657 120.200 0.079 0.000 3.311 93 E HA -0.223 4.127 4.350 -0.000 0.000 0.264 93 E C -0.721 175.907 176.600 0.048 0.000 0.875 93 E CA 1.077 57.519 56.400 0.069 0.000 0.969 93 E CB -0.043 29.697 29.700 0.068 0.000 0.910 93 E HN 0.424 nan 8.360 nan 0.000 0.548 94 N N 4.023 122.748 118.700 0.042 0.000 2.976 94 N HA 0.184 4.924 4.740 -0.000 0.000 0.220 94 N C -2.526 173.000 175.510 0.026 0.000 1.428 94 N CA -0.843 52.225 53.050 0.030 0.000 0.748 94 N CB 0.909 39.414 38.487 0.031 0.000 1.484 94 N HN -0.005 nan 8.380 nan 0.000 0.578 95 P HA 0.010 nan 4.420 nan 0.000 0.225 95 P C 0.912 178.219 177.300 0.012 0.000 1.148 95 P CA 0.751 63.861 63.100 0.015 0.000 0.779 95 P CB 0.342 32.047 31.700 0.009 0.000 0.780 96 A N -0.811 122.016 122.820 0.011 0.000 2.014 96 A HA -0.121 4.199 4.320 -0.000 0.000 0.218 96 A C 1.998 179.586 177.584 0.008 0.000 1.163 96 A CA 0.947 52.988 52.037 0.008 0.000 0.652 96 A CB -1.391 17.613 19.000 0.007 0.000 0.808 96 A HN 0.102 nan 8.150 nan 0.000 0.449 97 L N -0.283 120.946 121.223 0.011 0.000 2.042 97 L HA -0.147 4.193 4.340 -0.000 0.000 0.210 97 L C 2.311 179.185 176.870 0.007 0.000 1.076 97 L CA 1.372 56.218 54.840 0.009 0.000 0.749 97 L CB -0.506 41.562 42.059 0.014 0.000 0.893 97 L HN 0.442 nan 8.230 nan 0.000 0.432 98 L N -0.526 120.703 121.223 0.010 0.000 1.989 98 L HA -0.276 4.064 4.340 -0.000 0.000 0.211 98 L C 2.168 179.041 176.870 0.005 0.000 1.071 98 L CA 2.576 57.422 54.840 0.010 0.000 0.749 98 L CB -0.959 41.108 42.059 0.013 0.000 0.890 98 L HN 0.387 nan 8.230 nan 0.000 0.431 99 D N -1.064 119.339 120.400 0.005 0.000 2.144 99 D HA -0.165 4.475 4.640 -0.000 0.000 0.199 99 D C 1.936 178.236 176.300 0.000 0.000 0.984 99 D CA 1.634 55.636 54.000 0.003 0.000 0.834 99 D CB 0.289 41.091 40.800 0.003 0.000 0.955 99 D HN 0.329 nan 8.370 nan 0.000 0.465 100 T N 0.169 114.723 114.554 -0.001 0.000 2.674 100 T HA -0.122 4.228 4.350 -0.000 0.000 0.265 100 T C 2.056 176.751 174.700 -0.007 0.000 1.039 100 T CA 1.066 63.164 62.100 -0.004 0.000 1.150 100 T CB -0.339 68.526 68.868 -0.005 0.000 0.864 100 T HN 0.163 nan 8.240 nan 0.000 0.427 101 L N 0.700 121.918 121.223 -0.008 0.000 2.027 101 L HA -0.123 4.217 4.340 -0.000 0.000 0.206 101 L C 2.967 179.832 176.870 -0.007 0.000 1.074 101 L CA 1.381 56.214 54.840 -0.013 0.000 0.745 101 L CB -0.701 41.351 42.059 -0.012 0.000 0.898 101 L HN 0.306 nan 8.230 nan 0.000 0.433 102 Q N -0.085 119.714 119.800 -0.002 0.000 2.124 102 Q HA -0.153 4.187 4.340 -0.000 0.000 0.202 102 Q C 2.302 178.302 176.000 -0.000 0.000 0.977 102 Q CA 1.494 57.298 55.803 0.001 0.000 0.850 102 Q CB -0.353 28.387 28.738 0.003 0.000 0.901 102 Q HN 0.633 nan 8.270 nan 0.000 0.429 103 G N 0.640 109.439 108.800 -0.001 0.000 2.394 103 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.215 103 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.215 103 G C 1.507 176.405 174.900 -0.003 0.000 1.165 103 G CA 0.738 45.837 45.100 -0.001 0.000 0.784 103 G HN 0.404 nan 8.290 nan 0.000 0.535 104 A N 0.461 123.277 122.820 -0.006 0.000 1.902 104 A HA 0.040 4.360 4.320 -0.000 0.000 0.217 104 A C 2.336 179.916 177.584 -0.006 0.000 1.181 104 A CA 1.671 53.702 52.037 -0.009 0.000 0.623 104 A CB -0.420 18.569 19.000 -0.018 0.000 0.818 104 A HN 0.418 nan 8.150 nan 0.000 0.443 105 L N -1.067 120.154 121.223 -0.004 0.000 2.056 105 L HA 0.178 4.518 4.340 -0.000 0.000 0.207 105 L C 1.718 178.591 176.870 0.006 0.000 1.078 105 L CA 1.963 56.804 54.840 0.003 0.000 0.749 105 L CB -1.088 40.975 42.059 0.006 0.000 0.901 105 L HN 0.788 nan 8.230 nan 0.000 0.433 106 G N -1.114 107.688 108.800 0.004 0.000 2.583 106 G HA2 -0.384 3.576 3.960 -0.000 0.000 0.292 106 G HA3 -0.384 3.576 3.960 -0.000 0.000 0.292 106 G C 0.538 175.442 174.900 0.007 0.000 1.203 106 G CA 0.401 45.504 45.100 0.005 0.000 0.987 106 G HN 0.351 nan 8.290 nan 0.000 0.554 107 Q N 1.393 121.197 119.800 0.007 0.000 2.360 107 Q HA 0.186 4.526 4.340 -0.000 0.000 0.202 107 Q C 0.817 176.823 176.000 0.010 0.000 0.915 107 Q CA 0.414 56.221 55.803 0.007 0.000 0.943 107 Q CB 0.277 29.019 28.738 0.006 0.000 1.064 107 Q HN 0.639 nan 8.270 nan 0.000 0.511 108 E N 1.670 121.877 120.200 0.013 0.000 2.392 108 E HA 0.187 4.537 4.350 -0.000 0.000 0.259 108 E C -2.043 174.568 176.600 0.019 0.000 1.108 108 E CA -1.872 54.538 56.400 0.018 0.000 0.916 108 E CB -0.191 29.523 29.700 0.023 0.000 0.989 108 E HN 0.021 nan 8.360 nan 0.000 0.432 109 P HA 0.275 nan 4.420 nan 0.000 0.270 109 P C 0.041 177.358 177.300 0.028 0.000 1.223 109 P CA 0.331 63.444 63.100 0.021 0.000 0.785 109 P CB 0.538 32.249 31.700 0.020 0.000 0.923 110 G N 0.228 109.041 108.800 0.022 0.000 2.318 110 G HA2 0.080 4.040 3.960 -0.000 0.000 0.367 110 G HA3 0.080 4.040 3.960 -0.000 0.000 0.367 110 G C -1.848 173.063 174.900 0.017 0.000 1.260 110 G CA -0.735 44.382 45.100 0.027 0.000 1.055 110 G HN 0.567 nan 8.290 nan 0.000 0.484 111 Q N -1.834 117.978 119.800 0.021 0.000 2.472 111 Q HA 0.606 4.946 4.340 -0.000 0.000 0.281 111 Q C -1.588 174.423 176.000 0.019 0.000 0.997 111 Q CA -0.902 54.909 55.803 0.013 0.000 0.828 111 Q CB 3.184 31.924 28.738 0.002 0.000 1.443 111 Q HN 0.898 nan 8.270 nan 0.000 0.390 112 V N 2.834 122.756 119.914 0.013 0.000 2.559 112 V HA 0.489 4.609 4.120 -0.000 0.000 0.289 112 V C -1.106 174.995 176.094 0.012 0.000 1.036 112 V CA -0.394 61.914 62.300 0.014 0.000 0.887 112 V CB 1.433 33.262 31.823 0.010 0.000 1.022 112 V HN 0.566 nan 8.190 nan 0.000 0.442 113 L N 2.796 124.026 121.223 0.013 0.000 2.371 113 L HA 0.657 4.997 4.340 -0.000 0.000 0.262 113 L C -0.604 176.277 176.870 0.018 0.000 1.006 113 L CA -0.709 54.139 54.840 0.013 0.000 0.818 113 L CB 2.436 44.501 42.059 0.010 0.000 1.354 113 L HN 0.472 nan 8.230 nan 0.000 0.415 114 D N 2.186 122.598 120.400 0.020 0.000 2.312 114 D HA 0.309 4.949 4.640 -0.000 0.000 0.252 114 D C -0.238 176.081 176.300 0.031 0.000 1.150 114 D CA 0.175 54.191 54.000 0.028 0.000 0.870 114 D CB 1.264 42.081 40.800 0.028 0.000 1.153 114 D HN 0.399 nan 8.370 nan 0.000 0.457 115 L N 2.930 124.176 121.223 0.038 0.000 3.393 115 L HA 0.107 4.447 4.340 -0.000 0.000 0.319 115 L C 1.640 178.544 176.870 0.056 0.000 1.309 115 L CA -0.247 54.618 54.840 0.042 0.000 0.962 115 L CB 0.461 42.540 42.059 0.034 0.000 1.391 115 L HN 0.202 nan 8.230 nan 0.000 0.607 116 S N 0.961 116.700 115.700 0.065 0.000 2.442 116 S HA -0.089 4.381 4.470 -0.000 0.000 0.236 116 S C 1.809 176.466 174.600 0.095 0.000 1.007 116 S CA 1.447 59.697 58.200 0.085 0.000 0.965 116 S CB 0.135 63.392 63.200 0.094 0.000 0.773 116 S HN 0.554 nan 8.310 nan 0.000 0.504 117 A N 0.755 123.627 122.820 0.085 0.000 2.430 117 A HA 0.266 4.586 4.320 -0.000 0.000 0.243 117 A C 1.598 179.225 177.584 0.073 0.000 1.254 117 A CA -0.274 51.815 52.037 0.088 0.000 0.914 117 A CB -0.269 18.784 19.000 0.089 0.000 0.998 117 A HN 0.461 nan 8.150 nan 0.000 0.515 118 N N 0.129 118.869 118.700 0.067 0.000 2.300 118 N HA -0.015 4.725 4.740 -0.000 0.000 0.179 118 N C 0.250 175.806 175.510 0.076 0.000 1.016 118 N CA 0.584 53.672 53.050 0.064 0.000 0.876 118 N CB 0.164 38.682 38.487 0.052 0.000 0.979 118 N HN 0.458 nan 8.380 nan 0.000 0.432 119 R N -0.048 120.498 120.500 0.076 0.000 2.771 119 R HA 0.268 4.608 4.340 -0.000 0.000 0.274 119 R C -0.607 175.739 176.300 0.076 0.000 0.987 119 R CA -0.717 55.432 56.100 0.082 0.000 0.908 119 R CB 2.007 32.353 30.300 0.077 0.000 1.213 119 R HN 0.029 nan 8.270 nan 0.000 0.468 120 S N -0.057 115.689 115.700 0.076 0.000 2.730 120 S HA 0.643 5.113 4.470 -0.000 0.000 0.284 120 S C -0.248 174.388 174.600 0.059 0.000 1.153 120 S CA -0.699 57.532 58.200 0.051 0.000 0.995 120 S CB 1.573 64.801 63.200 0.048 0.000 1.058 120 S HN 0.222 nan 8.310 nan 0.000 0.552 121 V N 1.578 121.514 119.914 0.037 0.000 2.447 121 V HA 0.410 4.530 4.120 -0.000 0.000 0.292 121 V C -0.846 175.266 176.094 0.030 0.000 1.021 121 V CA -0.545 61.788 62.300 0.055 0.000 0.850 121 V CB 0.866 32.727 31.823 0.062 0.000 1.005 121 V HN 0.791 nan 8.190 nan 0.000 0.426 122 L N 4.315 125.565 121.223 0.046 0.000 2.322 122 L HA 0.641 4.981 4.340 -0.000 0.000 0.281 122 L C -0.184 176.708 176.870 0.036 0.000 1.014 122 L CA -0.404 54.455 54.840 0.032 0.000 0.815 122 L CB 1.829 43.913 42.059 0.042 0.000 1.247 122 L HN 0.622 nan 8.230 nan 0.000 0.421 123 Q N 3.156 122.965 119.800 0.015 0.000 2.325 123 Q HA 0.504 4.844 4.340 -0.000 0.000 0.262 123 Q C -1.527 174.489 176.000 0.027 0.000 0.968 123 Q CA -0.794 55.016 55.803 0.011 0.000 0.877 123 Q CB 1.856 30.578 28.738 -0.026 0.000 1.253 123 Q HN 0.502 nan 8.270 nan 0.000 0.448 124 L N 3.953 125.216 121.223 0.067 0.000 2.305 124 L HA 0.551 4.891 4.340 -0.000 0.000 0.284 124 L C -1.249 175.685 176.870 0.107 0.000 1.013 124 L CA 0.103 54.985 54.840 0.069 0.000 0.819 124 L CB 1.657 43.752 42.059 0.059 0.000 1.227 124 L HN 0.771 nan 8.230 nan 0.000 0.417 125 E N 3.577 123.808 120.200 0.053 0.000 2.356 125 E HA 0.771 5.121 4.350 -0.000 0.000 0.275 125 E C -0.975 175.630 176.600 0.009 0.000 0.904 125 E CA -0.436 55.990 56.400 0.043 0.000 0.757 125 E CB 1.999 31.698 29.700 -0.003 0.000 1.232 125 E HN 0.947 nan 8.360 nan 0.000 0.442 126 G N 2.774 111.576 108.800 0.003 0.000 2.334 126 G HA2 -0.045 3.915 3.960 -0.000 0.000 0.566 126 G HA3 -0.045 3.915 3.960 -0.000 0.000 0.566 126 G C -2.640 172.235 174.900 -0.041 0.000 1.413 126 G CA -0.565 44.517 45.100 -0.029 0.000 0.993 126 G HN 0.415 nan 8.290 nan 0.000 0.642 127 P HA 0.001 nan 4.420 nan 0.000 0.218 127 P C 1.608 178.832 177.300 -0.128 0.000 1.146 127 P CA 2.372 65.430 63.100 -0.070 0.000 0.813 127 P CB 0.265 31.928 31.700 -0.061 0.000 0.778 128 A N -1.233 121.455 122.820 -0.220 0.000 2.387 128 A HA 0.476 4.796 4.320 -0.000 0.000 0.234 128 A C 1.996 179.332 177.584 -0.415 0.000 1.253 128 A CA 0.563 52.332 52.037 -0.446 0.000 0.894 128 A CB -0.845 17.671 19.000 -0.808 0.000 0.963 128 A HN 0.116 nan 8.150 nan 0.000 0.508 129 A N 0.393 123.096 122.820 -0.195 0.000 1.908 129 A HA 0.055 4.375 4.320 -0.000 0.000 0.218 129 A C 2.397 179.825 177.584 -0.260 0.000 1.181 129 A CA 2.054 54.004 52.037 -0.144 0.000 0.627 129 A CB -0.792 18.256 19.000 0.079 0.000 0.818 129 A HN 1.068 nan 8.150 nan 0.000 0.445 130 A N -0.476 122.229 122.820 -0.192 0.000 1.968 130 A HA 0.069 4.389 4.320 -0.000 0.000 0.217 130 A C 2.072 179.542 177.584 -0.190 0.000 1.169 130 A CA 1.251 53.134 52.037 -0.257 0.000 0.638 130 A CB -0.525 18.430 19.000 -0.075 0.000 0.812 130 A HN 0.476 nan 8.150 nan 0.000 0.446 131 L N -0.554 120.553 121.223 -0.193 0.000 2.265 131 L HA -0.129 4.211 4.340 -0.000 0.000 0.215 131 L C 2.321 179.203 176.870 0.020 0.000 1.117 131 L CA 0.664 55.439 54.840 -0.108 0.000 0.782 131 L CB -0.478 41.423 42.059 -0.264 0.000 0.914 131 L HN 0.249 nan 8.230 nan 0.000 0.441 132 V N -0.106 119.756 119.914 -0.086 0.000 2.331 132 V HA -0.194 3.926 4.120 -0.000 0.000 0.242 132 V C 2.323 178.500 176.094 0.138 0.000 1.034 132 V CA 1.190 63.536 62.300 0.077 0.000 1.027 132 V CB -0.156 31.671 31.823 0.007 0.000 0.667 132 V HN 0.294 nan 8.190 nan 0.000 0.457 133 L N 0.714 121.920 121.223 -0.027 0.000 2.083 133 L HA -0.186 4.154 4.340 -0.000 0.000 0.209 133 L C 2.693 179.559 176.870 -0.007 0.000 1.083 133 L CA 1.955 56.755 54.840 -0.066 0.000 0.752 133 L CB -0.736 41.067 42.059 -0.427 0.000 0.899 133 L HN 0.431 nan 8.230 nan 0.000 0.433 134 R N 0.732 121.222 120.500 -0.016 0.000 2.341 134 R HA -0.145 4.195 4.340 -0.000 0.000 0.213 134 R C 1.614 177.979 176.300 0.107 0.000 1.082 134 R CA 0.987 57.102 56.100 0.024 0.000 1.017 134 R CB -0.392 29.923 30.300 0.025 0.000 0.860 134 R HN 0.306 nan 8.270 nan 0.000 0.473 135 K N 0.723 121.256 120.400 0.221 0.000 2.525 135 K HA 0.002 4.322 4.320 -0.000 0.000 0.192 135 K C 0.901 177.726 176.600 0.376 0.000 1.029 135 K CA 1.135 57.610 56.287 0.313 0.000 1.029 135 K CB 0.378 33.083 32.500 0.341 0.000 0.814 135 K HN 0.461 nan 8.250 nan 0.000 0.503 136 S N -2.142 113.662 115.700 0.174 0.000 2.583 136 S HA 0.020 4.490 4.470 -0.000 0.000 0.264 136 S C -0.006 174.513 174.600 -0.136 0.000 1.008 136 S CA -0.729 57.440 58.200 -0.052 0.000 1.435 136 S CB -0.245 62.700 63.200 -0.426 0.000 1.236 136 S HN 0.200 nan 8.310 nan 0.000 0.669 137 C N 5.331 124.570 119.300 -0.103 0.000 2.394 137 C HA 0.680 5.140 4.460 -0.000 0.000 0.362 137 C C -0.799 174.174 174.990 -0.030 0.000 1.268 137 C CA -1.476 57.486 59.018 -0.094 0.000 1.828 137 C CB 1.009 28.676 27.740 -0.121 0.000 2.442 137 C HN 0.508 nan 8.230 nan 0.000 0.549 138 P HA 0.092 nan 4.420 nan 0.000 0.236 138 P C 0.410 177.738 177.300 0.047 0.000 1.177 138 P CA 0.536 63.645 63.100 0.015 0.000 0.773 138 P CB 0.066 31.770 31.700 0.007 0.000 0.878 139 A N 0.871 123.735 122.820 0.073 0.000 2.366 139 A HA 0.183 4.503 4.320 -0.000 0.000 0.249 139 A C 0.058 177.736 177.584 0.157 0.000 1.084 139 A CA -0.210 51.911 52.037 0.140 0.000 0.794 139 A CB -0.216 18.935 19.000 0.251 0.000 1.034 139 A HN -0.039 nan 8.150 nan 0.000 0.491 140 D N 1.147 121.667 120.400 0.199 0.000 2.365 140 D HA 0.302 4.942 4.640 -0.000 0.000 0.237 140 D C 0.493 177.000 176.300 0.344 0.000 1.190 140 D CA 0.028 54.152 54.000 0.208 0.000 0.867 140 D CB 0.255 41.152 40.800 0.161 0.000 1.050 140 D HN 0.376 nan 8.370 nan 0.000 0.491 141 L N 3.186 124.564 121.223 0.259 0.000 2.592 141 L HA 0.082 4.422 4.340 -0.000 0.000 0.227 141 L C 1.378 178.431 176.870 0.305 0.000 1.127 141 L CA -0.257 54.737 54.840 0.256 0.000 0.884 141 L CB -0.388 41.646 42.059 -0.041 0.000 1.065 141 L HN 0.465 nan 8.230 nan 0.000 0.457 142 H N 2.346 121.534 119.070 0.196 0.000 2.897 142 H HA 0.008 4.564 4.556 -0.000 0.000 0.347 142 H C -1.680 173.758 175.328 0.184 0.000 1.068 142 H CA -0.993 55.149 56.048 0.156 0.000 1.426 142 H CB 1.605 31.434 29.762 0.112 0.000 1.410 142 H HN -0.126 nan 8.280 nan 0.000 0.597 143 P HA -0.118 nan 4.420 nan 0.000 0.217 143 P C 1.227 178.660 177.300 0.222 0.000 1.148 143 P CA 1.571 64.714 63.100 0.072 0.000 0.828 143 P CB 0.139 31.793 31.700 -0.078 0.000 0.783 144 R N -0.818 119.955 120.500 0.455 0.000 2.237 144 R HA -0.056 4.284 4.340 -0.000 0.000 0.219 144 R C 1.533 177.944 176.300 0.186 0.000 1.080 144 R CA 0.874 57.142 56.100 0.281 0.000 0.995 144 R CB -0.116 30.312 30.300 0.213 0.000 0.875 144 R HN 0.274 nan 8.270 nan 0.000 0.462 145 E N -1.154 119.188 120.200 0.238 0.000 2.367 145 E HA 0.071 4.421 4.350 -0.000 0.000 0.204 145 E C -0.315 176.388 176.600 0.172 0.000 0.840 145 E CA 0.167 56.665 56.400 0.162 0.000 1.051 145 E CB 0.362 30.155 29.700 0.154 0.000 1.051 145 E HN 0.100 nan 8.360 nan 0.000 0.509 146 F N 2.187 122.222 119.950 0.143 0.000 2.293 146 F HA 0.466 4.993 4.527 -0.000 0.000 0.370 146 F C 0.743 176.592 175.800 0.081 0.000 1.090 146 F CA -0.734 57.353 58.000 0.145 0.000 1.133 146 F CB 0.799 39.957 39.000 0.264 0.000 1.360 146 F HN -0.134 nan 8.300 nan 0.000 0.489 147 G N 3.445 112.389 108.800 0.240 0.000 2.606 147 G HA2 0.332 4.292 3.960 -0.000 0.000 0.252 147 G HA3 0.332 4.292 3.960 -0.000 0.000 0.252 147 G C -0.506 174.488 174.900 0.158 0.000 1.206 147 G CA -0.608 44.585 45.100 0.155 0.000 0.861 147 G HN 0.408 nan 8.290 nan 0.000 0.561 148 V N 1.865 121.809 119.914 0.050 0.000 2.673 148 V HA 0.049 4.169 4.120 -0.000 0.000 0.303 148 V C 1.005 177.140 176.094 0.068 0.000 1.046 148 V CA 0.589 62.883 62.300 -0.009 0.000 1.126 148 V CB 0.772 32.566 31.823 -0.048 0.000 0.934 148 V HN 1.030 nan 8.190 nan 0.000 0.487 149 N N 2.967 121.739 118.700 0.120 0.000 2.780 149 N HA -0.162 4.578 4.740 -0.000 0.000 0.247 149 N C -0.470 175.204 175.510 0.272 0.000 1.076 149 N CA 0.571 53.791 53.050 0.284 0.000 0.688 149 N CB -0.460 38.142 38.487 0.193 0.000 0.957 149 N HN 0.688 nan 8.380 nan 0.000 0.551 150 R N -0.109 120.597 120.500 0.343 0.000 2.744 150 R HA 0.906 5.246 4.340 -0.000 0.000 0.279 150 R C -0.747 175.784 176.300 0.385 0.000 0.977 150 R CA -0.304 55.922 56.100 0.209 0.000 0.906 150 R CB 1.857 32.186 30.300 0.048 0.000 1.197 150 R HN 0.256 nan 8.270 nan 0.000 0.463 151 A N 2.776 125.691 122.820 0.158 0.000 2.488 151 A HA 0.767 5.087 4.320 -0.000 0.000 0.298 151 A C -0.704 176.978 177.584 0.162 0.000 1.044 151 A CA -0.747 51.431 52.037 0.236 0.000 0.693 151 A CB 1.290 20.250 19.000 -0.067 0.000 1.272 151 A HN 0.726 nan 8.150 nan 0.000 0.402 152 I N -1.253 119.472 120.570 0.259 0.000 3.174 152 I HA 0.832 5.002 4.170 -0.000 0.000 0.313 152 I C -0.010 176.216 176.117 0.182 0.000 1.155 152 I CA -0.877 60.533 61.300 0.184 0.000 0.977 152 I CB 2.300 40.380 38.000 0.133 0.000 1.248 152 I HN 0.583 nan 8.210 nan 0.000 0.453 153 T N -0.066 114.571 114.554 0.137 0.000 2.889 153 T HA 0.650 5.000 4.350 -0.000 0.000 0.291 153 T C -0.106 174.645 174.700 0.085 0.000 0.995 153 T CA -0.229 61.924 62.100 0.089 0.000 1.092 153 T CB 1.633 70.533 68.868 0.054 0.000 0.954 153 T HN 0.993 nan 8.240 nan 0.000 0.506 154 T N 0.298 114.885 114.554 0.054 0.000 2.663 154 T HA 0.562 4.912 4.350 -0.000 0.000 0.297 154 T C -1.519 173.170 174.700 -0.019 0.000 1.505 154 T CA -0.448 61.675 62.100 0.037 0.000 1.024 154 T CB 1.056 69.974 68.868 0.084 0.000 1.865 154 T HN 0.932 nan 8.240 nan 0.000 0.453 155 S N 0.695 116.368 115.700 -0.046 0.000 2.570 155 S HA 0.872 5.342 4.470 -0.000 0.000 0.286 155 S C -2.008 172.496 174.600 -0.160 0.000 1.099 155 S CA -0.647 57.490 58.200 -0.104 0.000 0.913 155 S CB 1.331 64.470 63.200 -0.102 0.000 1.085 155 S HN 0.708 nan 8.310 nan 0.000 0.480 156 L N 3.102 124.185 121.223 -0.234 0.000 2.565 156 L HA 0.592 4.932 4.340 -0.000 0.000 0.261 156 L C 0.141 176.710 176.870 -0.502 0.000 0.932 156 L CA 0.609 55.212 54.840 -0.394 0.000 0.878 156 L CB 1.079 42.963 42.059 -0.291 0.000 1.333 156 L HN 1.469 nan 8.230 nan 0.000 0.409 157 A N 4.257 126.495 122.820 -0.970 0.000 2.832 157 A HA -0.227 4.093 4.320 -0.000 0.000 0.280 157 A C 0.926 178.363 177.584 -0.244 0.000 1.464 157 A CA 1.299 52.781 52.037 -0.925 0.000 0.804 157 A CB -1.958 16.755 19.000 -0.478 0.000 1.020 157 A HN 1.221 nan 8.150 nan 0.000 0.563 158 N N -2.894 115.652 118.700 -0.257 0.000 2.828 158 N HA -0.225 4.515 4.740 -0.000 0.000 0.248 158 N C 0.078 175.503 175.510 -0.142 0.000 1.044 158 N CA 2.075 55.048 53.050 -0.128 0.000 0.851 158 N CB -1.948 36.518 38.487 -0.035 0.000 1.136 158 N HN 1.766 nan 8.380 nan 0.000 0.572 159 I N -4.285 116.172 120.570 -0.188 0.000 3.042 159 I HA 0.711 4.881 4.170 -0.000 0.000 0.310 159 I C -2.796 173.178 176.117 -0.239 0.000 1.117 159 I CA -2.497 58.648 61.300 -0.257 0.000 1.003 159 I CB 2.518 40.288 38.000 -0.383 0.000 1.228 159 I HN -0.359 nan 8.210 nan 0.000 0.443 160 P HA 0.295 nan 4.420 nan 0.000 0.276 160 P C -0.833 176.365 177.300 -0.170 0.000 1.230 160 P CA -0.133 62.854 63.100 -0.188 0.000 0.776 160 P CB 1.116 32.705 31.700 -0.186 0.000 0.888 161 V N 0.998 120.858 119.914 -0.091 0.000 3.232 161 V HA 0.540 4.660 4.120 -0.000 0.000 0.303 161 V C -1.475 174.631 176.094 0.021 0.000 1.311 161 V CA -1.120 61.156 62.300 -0.040 0.000 1.061 161 V CB 1.813 33.617 31.823 -0.030 0.000 1.085 161 V HN 0.162 nan 8.190 nan 0.000 0.447 162 L N 2.226 123.488 121.223 0.066 0.000 2.295 162 L HA 0.669 5.009 4.340 -0.000 0.000 0.285 162 L C -0.892 176.092 176.870 0.191 0.000 1.035 162 L CA -0.604 54.309 54.840 0.121 0.000 0.806 162 L CB 1.584 43.713 42.059 0.116 0.000 1.214 162 L HN 0.640 nan 8.230 nan 0.000 0.426 163 L N 3.800 125.180 121.223 0.261 0.000 2.333 163 L HA 0.582 4.922 4.340 -0.000 0.000 0.280 163 L C -1.502 175.699 176.870 0.551 0.000 1.004 163 L CA -0.083 54.966 54.840 0.349 0.000 0.820 163 L CB 1.635 43.858 42.059 0.273 0.000 1.247 163 L HN 0.563 nan 8.230 nan 0.000 0.416 164 W N 6.592 128.076 121.300 0.307 0.000 2.647 164 W HA 0.489 5.149 4.660 -0.000 0.000 0.328 164 W C -0.908 175.689 176.519 0.129 0.000 1.018 164 W CA -1.240 56.259 57.345 0.256 0.000 1.245 164 W CB 1.068 30.627 29.460 0.164 0.000 1.356 164 W HN 0.631 nan 8.180 nan 0.000 0.443 165 R N 3.738 124.384 120.500 0.244 0.000 2.210 165 R HA 0.203 4.543 4.340 -0.000 0.000 0.338 165 R C 1.201 177.280 176.300 -0.369 0.000 1.062 165 R CA 0.886 56.638 56.100 -0.579 0.000 0.902 165 R CB 0.800 30.547 30.300 -0.922 0.000 1.050 165 R HN 0.627 nan 8.270 nan 0.000 0.461 166 T N 0.080 114.274 114.554 -0.598 0.000 3.044 166 T HA 0.251 4.601 4.350 -0.000 0.000 0.255 166 T C 0.835 175.330 174.700 -0.341 0.000 1.073 166 T CA 0.346 62.124 62.100 -0.535 0.000 1.125 166 T CB 0.607 69.049 68.868 -0.708 0.000 0.908 166 T HN 0.523 nan 8.240 nan 0.000 0.480 167 G N -0.292 108.275 108.800 -0.389 0.000 2.766 167 G HA2 0.459 4.419 3.960 -0.000 0.000 0.288 167 G HA3 0.459 4.419 3.960 -0.000 0.000 0.288 167 G C 0.098 174.813 174.900 -0.308 0.000 1.408 167 G CA -0.222 44.714 45.100 -0.275 0.000 0.852 167 G HN 0.038 nan 8.290 nan 0.000 0.487 168 E N -1.020 119.063 120.200 -0.195 0.000 2.136 168 E HA -0.204 4.146 4.350 -0.000 0.000 0.202 168 E C 0.301 176.795 176.600 -0.176 0.000 1.019 168 E CA 1.451 57.758 56.400 -0.156 0.000 0.819 168 E CB 0.126 29.770 29.700 -0.093 0.000 0.739 168 E HN 0.250 nan 8.360 nan 0.000 0.458 169 Q N 0.030 119.727 119.800 -0.171 0.000 2.458 169 Q HA 0.239 4.579 4.340 -0.000 0.000 0.332 169 Q C -1.528 174.426 176.000 -0.077 0.000 0.825 169 Q CA -0.020 55.742 55.803 -0.068 0.000 1.076 169 Q CB 1.760 30.510 28.738 0.020 0.000 1.394 169 Q HN -0.051 nan 8.270 nan 0.000 0.393 170 S N 0.230 115.739 115.700 -0.319 0.000 2.561 170 S HA 0.720 5.190 4.470 -0.000 0.000 0.303 170 S C -1.000 173.342 174.600 -0.430 0.000 1.110 170 S CA -0.573 57.493 58.200 -0.224 0.000 1.034 170 S CB 1.208 64.271 63.200 -0.230 0.000 1.010 170 S HN 0.221 nan 8.310 nan 0.000 0.482 171 W N 1.322 122.529 121.300 -0.155 0.000 2.950 171 W HA 0.611 5.271 4.660 -0.000 0.000 0.340 171 W C -0.040 176.400 176.519 -0.131 0.000 1.139 171 W CA -0.894 56.361 57.345 -0.150 0.000 1.188 171 W CB 1.207 30.596 29.460 -0.120 0.000 1.426 171 W HN 0.306 nan 8.180 nan 0.000 0.531 172 R N 2.190 122.775 120.500 0.140 0.000 2.494 172 R HA 0.672 5.012 4.340 -0.000 0.000 0.305 172 R C -1.056 175.378 176.300 0.224 0.000 0.959 172 R CA -0.952 55.216 56.100 0.113 0.000 0.864 172 R CB 1.801 32.113 30.300 0.020 0.000 1.159 172 R HN 0.457 nan 8.270 nan 0.000 0.446 173 I N 4.272 124.939 120.570 0.161 0.000 2.406 173 I HA 0.283 4.453 4.170 -0.000 0.000 0.290 173 I C -0.793 175.400 176.117 0.126 0.000 0.999 173 I CA -0.885 60.499 61.300 0.140 0.000 1.124 173 I CB 1.633 39.686 38.000 0.088 0.000 1.289 173 I HN 0.287 nan 8.210 nan 0.000 0.441 174 L N 8.869 130.169 121.223 0.129 0.000 2.408 174 L HA 0.463 4.803 4.340 -0.000 0.000 0.257 174 L C -2.349 174.563 176.870 0.071 0.000 1.053 174 L CA -1.227 53.679 54.840 0.110 0.000 0.922 174 L CB 0.770 42.910 42.059 0.135 0.000 1.261 174 L HN 0.329 nan 8.230 nan 0.000 0.458 175 P HA 0.350 nan 4.420 nan 0.000 0.283 175 P C -0.566 176.786 177.300 0.087 0.000 1.271 175 P CA -0.879 62.244 63.100 0.038 0.000 0.841 175 P CB 1.140 32.878 31.700 0.064 0.000 1.122 176 R N 0.534 121.093 120.500 0.097 0.000 2.623 176 R HA 0.199 4.539 4.340 -0.000 0.000 0.271 176 R C 1.741 178.197 176.300 0.260 0.000 1.043 176 R CA 0.113 56.327 56.100 0.190 0.000 1.083 176 R CB -0.094 30.360 30.300 0.256 0.000 0.974 176 R HN 0.510 nan 8.270 nan 0.000 0.436 177 A N 2.352 125.271 122.820 0.164 0.000 1.894 177 A HA -0.315 4.005 4.320 -0.000 0.000 0.220 177 A C 2.097 179.745 177.584 0.107 0.000 1.237 177 A CA 2.612 54.722 52.037 0.121 0.000 0.660 177 A CB -1.039 18.010 19.000 0.082 0.000 0.835 177 A HN 0.878 nan 8.150 nan 0.000 0.461 178 S N -1.671 114.063 115.700 0.057 0.000 2.500 178 S HA -0.037 4.433 4.470 -0.000 0.000 0.239 178 S C 1.154 175.644 174.600 -0.183 0.000 0.989 178 S CA 1.257 59.398 58.200 -0.098 0.000 0.951 178 S CB -0.653 62.411 63.200 -0.227 0.000 0.759 178 S HN 0.421 nan 8.310 nan 0.000 0.523 179 F N 1.693 121.666 119.950 0.038 0.000 2.693 179 F HA 0.283 4.810 4.527 0.000 0.000 0.303 179 F C 2.239 178.093 175.800 0.090 0.000 1.097 179 F CA -0.085 57.946 58.000 0.052 0.000 1.330 179 F CB -0.423 38.587 39.000 0.017 0.000 1.067 179 F HN 0.121 nan 8.300 nan 0.000 0.565 180 T N -0.325 114.349 114.554 0.201 0.000 2.652 180 T HA -0.268 4.082 4.350 -0.000 0.000 0.267 180 T C 1.946 176.694 174.700 0.080 0.000 1.039 180 T CA 1.870 64.051 62.100 0.135 0.000 1.153 180 T CB -0.195 68.731 68.868 0.096 0.000 0.863 180 T HN 0.390 nan 8.240 nan 0.000 0.428 181 E N 0.097 120.335 120.200 0.063 0.000 2.077 181 E HA -0.247 4.103 4.350 -0.000 0.000 0.193 181 E C 2.193 178.740 176.600 -0.088 0.000 0.989 181 E CA 1.009 57.358 56.400 -0.085 0.000 0.800 181 E CB -0.162 29.557 29.700 0.031 0.000 0.746 181 E HN 0.602 nan 8.360 nan 0.000 0.452 182 H N -0.008 119.104 119.070 0.070 0.000 2.321 182 H HA -0.090 4.466 4.556 0.000 0.000 0.300 182 H C 1.756 177.204 175.328 0.199 0.000 1.087 182 H CA 2.047 58.206 56.048 0.185 0.000 1.319 182 H CB -0.076 29.815 29.762 0.214 0.000 1.379 182 H HN 0.185 nan 8.280 nan 0.000 0.501 183 T N 0.783 115.494 114.554 0.262 0.000 2.777 183 T HA -0.075 4.275 4.350 -0.000 0.000 0.266 183 T C 2.385 177.172 174.700 0.145 0.000 1.040 183 T CA 1.261 63.486 62.100 0.208 0.000 1.141 183 T CB -0.403 68.576 68.868 0.185 0.000 0.868 183 T HN 0.137 nan 8.240 nan 0.000 0.444 184 V N 1.274 121.210 119.914 0.036 0.000 2.358 184 V HA -0.185 3.934 4.120 -0.000 0.000 0.246 184 V C 2.495 178.597 176.094 0.015 0.000 1.047 184 V CA 1.571 63.859 62.300 -0.020 0.000 1.035 184 V CB -0.676 31.059 31.823 -0.147 0.000 0.658 184 V HN 0.524 nan 8.190 nan 0.000 0.452 185 H N -1.853 117.226 119.070 0.016 0.000 2.321 185 H HA -0.225 4.331 4.556 -0.000 0.000 0.300 185 H C 1.950 177.253 175.328 -0.042 0.000 1.087 185 H CA 1.912 57.944 56.048 -0.027 0.000 1.319 185 H CB -0.540 29.199 29.762 -0.038 0.000 1.379 185 H HN 0.628 nan 8.280 nan 0.000 0.501 186 W N 1.553 122.828 121.300 -0.041 0.000 2.335 186 W HA -0.203 4.457 4.660 -0.000 0.000 0.311 186 W C 2.305 178.809 176.519 -0.027 0.000 1.213 186 W CA 1.500 58.798 57.345 -0.077 0.000 1.274 186 W CB -0.649 28.731 29.460 -0.133 0.000 1.148 186 W HN 0.063 nan 8.180 nan 0.000 0.498 187 L N 0.059 121.413 121.223 0.218 0.000 2.012 187 L HA -0.311 4.029 4.340 -0.000 0.000 0.210 187 L C 2.428 179.240 176.870 -0.096 0.000 1.073 187 L CA 1.201 56.091 54.840 0.083 0.000 0.748 187 L CB -1.042 41.123 42.059 0.177 0.000 0.891 187 L HN 0.027 nan 8.230 nan 0.000 0.431 188 I N 0.028 120.570 120.570 -0.047 0.000 2.208 188 I HA -0.319 3.851 4.170 -0.000 0.000 0.245 188 I C 2.253 178.293 176.117 -0.129 0.000 1.097 188 I CA 1.839 63.107 61.300 -0.053 0.000 1.363 188 I CB -1.137 36.864 38.000 0.002 0.000 1.051 188 I HN 0.365 nan 8.210 nan 0.000 0.413 189 D N 0.933 121.209 120.400 -0.207 0.000 2.117 189 D HA -0.131 4.509 4.640 -0.000 0.000 0.197 189 D C 2.181 178.265 176.300 -0.360 0.000 0.987 189 D CA 1.522 55.357 54.000 -0.275 0.000 0.829 189 D CB 0.155 40.759 40.800 -0.327 0.000 0.961 189 D HN 0.265 nan 8.370 nan 0.000 0.460 190 A N 0.552 123.043 122.820 -0.548 0.000 1.972 190 A HA -0.113 4.207 4.320 -0.000 0.000 0.219 190 A C 2.277 179.763 177.584 -0.164 0.000 1.169 190 A CA 1.779 53.503 52.037 -0.521 0.000 0.635 190 A CB -0.764 17.689 19.000 -0.911 0.000 0.810 190 A HN 0.533 nan 8.150 nan 0.000 0.446 191 M N -0.228 119.331 119.600 -0.068 0.000 2.514 191 M HA 0.023 4.503 4.480 -0.000 0.000 0.258 191 M C 1.898 178.234 176.300 0.060 0.000 1.119 191 M CA 1.333 56.724 55.300 0.152 0.000 1.111 191 M CB -0.782 31.883 32.600 0.109 0.000 1.390 191 M HN 0.363 nan 8.290 nan 0.000 0.475 192 S N 1.676 117.321 115.700 -0.093 0.000 2.387 192 S HA -0.263 4.207 4.470 -0.000 0.000 0.230 192 S C 1.828 176.307 174.600 -0.201 0.000 1.035 192 S CA 1.801 59.929 58.200 -0.118 0.000 1.014 192 S CB -0.810 62.310 63.200 -0.133 0.000 0.836 192 S HN 0.753 nan 8.310 nan 0.000 0.466 193 E N 1.129 121.094 120.200 -0.393 0.000 2.097 193 E HA -0.226 4.124 4.350 -0.000 0.000 0.196 193 E C 1.424 177.689 176.600 -0.558 0.000 1.000 193 E CA 1.552 57.612 56.400 -0.565 0.000 0.804 193 E CB -0.468 28.711 29.700 -0.868 0.000 0.740 193 E HN 0.735 nan 8.360 nan 0.000 0.454 194 F N 0.933 120.850 119.950 -0.055 0.000 2.604 194 F HA -0.035 4.492 4.527 -0.000 0.000 0.298 194 F C 2.585 178.365 175.800 -0.035 0.000 1.131 194 F CA 0.774 58.749 58.000 -0.041 0.000 1.457 194 F CB -0.005 38.971 39.000 -0.040 0.000 1.095 194 F HN 0.113 nan 8.300 nan 0.000 0.574 195 S N -0.296 115.430 115.700 0.043 0.000 2.458 195 S HA 0.335 4.805 4.470 -0.000 0.000 0.223 195 S C 1.205 175.800 174.600 -0.008 0.000 1.019 195 S CA 0.040 58.255 58.200 0.025 0.000 0.937 195 S CB -0.461 62.743 63.200 0.006 0.000 0.788 195 S HN 0.133 nan 8.310 nan 0.000 0.511 196 A N 1.832 124.624 122.820 -0.046 0.000 2.327 196 A HA 0.759 5.079 4.320 -0.000 0.000 0.255 196 A C 0.626 178.189 177.584 -0.035 0.000 1.099 196 A CA -0.136 51.870 52.037 -0.052 0.000 0.801 196 A CB -0.296 18.652 19.000 -0.087 0.000 1.062 196 A HN 0.835 nan 8.150 nan 0.000 0.496 197 A N 0.240 123.042 122.820 -0.030 0.000 2.351 197 A HA 0.465 4.785 4.320 -0.000 0.000 0.257 197 A C 0.302 177.871 177.584 -0.025 0.000 1.087 197 A CA -0.321 51.705 52.037 -0.018 0.000 0.798 197 A CB -0.073 18.918 19.000 -0.016 0.000 1.033 197 A HN 0.835 nan 8.150 nan 0.000 0.488 198 E N 0.017 120.210 120.200 -0.011 0.000 2.390 198 E HA 0.310 4.660 4.350 -0.000 0.000 0.261 198 E C 0.587 177.176 176.600 -0.017 0.000 1.076 198 E CA -0.306 56.087 56.400 -0.012 0.000 0.905 198 E CB 0.812 30.517 29.700 0.007 0.000 0.984 198 E HN 0.604 nan 8.360 nan 0.000 0.427 199 V N 0.060 119.961 119.914 -0.022 0.000 3.611 199 V HA 0.519 4.639 4.120 -0.000 0.000 0.296 199 V C 0.528 176.615 176.094 -0.011 0.000 1.091 199 V CA -0.213 62.074 62.300 -0.021 0.000 1.103 199 V CB -0.039 31.770 31.823 -0.024 0.000 1.157 199 V HN 1.047 nan 8.190 nan 0.000 0.471 200 A N 0.000 122.813 122.820 -0.011 0.000 2.254 200 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 200 A CA 0.000 52.033 52.037 -0.007 0.000 0.836 200 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 200 A HN 0.000 nan 8.150 nan 0.000 0.486