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 3a5y_1_D DATA FIRST_RESID 4 DATA SEQUENCE TASWQPSASI PNLLKRAAIM AEIRRFFADR GVLEVETPCM SQATVTDIHL DATA SEQUENCE VPFETRFVXX XXXXXMNLWL MTSPEYHMKR LLVAGCGPVF QLCRSFRNEE DATA SEQUENCE MGRYHNPEFT MLEWYRPHYD MYRLMNEVDD LLQQVLDCPA AESLSYQQAF DATA SEQUENCE LRYLEIDPLS ADKTQLREVA AKLDLSNVXX XXEDRDTLLQ LLFTFGVEPN DATA SEQUENCE IGKEKPTFVY HFPASQASLA QISTEDHRVA ERFEVYYKGI ELANGFHELT DATA SEQUENCE DAREQQQRFE QDNRKRAARG LPQHPIDQNL IEALKVGMPD CSGVALGVDR DATA SEQUENCE LVMLALGAET LAEVIAFSVD RA 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 4 T HA 0.000 nan 4.350 nan 0.000 0.228 4 T C 0.000 174.612 174.700 -0.147 0.000 1.109 4 T CA 0.000 62.021 62.100 -0.131 0.000 1.349 4 T CB 0.000 68.751 68.868 -0.196 0.000 0.612 5 A N 1.769 124.483 122.820 -0.178 0.000 2.547 5 A HA 0.509 4.829 4.320 0.000 0.000 0.233 5 A C 1.747 179.196 177.584 -0.224 0.000 1.067 5 A CA 0.267 52.224 52.037 -0.132 0.000 0.763 5 A CB -0.150 18.835 19.000 -0.025 0.000 1.007 5 A HN 2.007 nan 8.150 nan 0.000 0.506 6 S N 1.388 117.057 115.700 -0.051 0.000 2.474 6 S HA -0.145 4.325 4.470 0.000 0.000 0.235 6 S C 1.524 176.150 174.600 0.045 0.000 0.997 6 S CA 1.220 59.415 58.200 -0.009 0.000 0.949 6 S CB -0.542 62.690 63.200 0.055 0.000 0.766 6 S HN 1.026 nan 8.310 nan 0.000 0.517 7 W N 1.543 122.894 121.300 0.085 0.000 2.465 7 W HA 0.122 4.783 4.660 0.000 0.000 0.268 7 W C 0.345 176.985 176.519 0.201 0.000 1.242 7 W CA -0.294 57.117 57.345 0.110 0.000 1.248 7 W CB -0.771 28.731 29.460 0.070 0.000 1.118 7 W HN 0.314 nan 8.180 nan 0.000 0.587 8 Q N 1.814 121.145 119.800 -0.782 0.000 2.394 8 Q HA 0.166 4.506 4.340 0.000 0.000 0.248 8 Q C -2.091 173.757 176.000 -0.253 0.000 0.992 8 Q CA -1.740 53.574 55.803 -0.815 0.000 0.888 8 Q CB 0.191 28.311 28.738 -1.031 0.000 1.257 8 Q HN -0.184 nan 8.270 nan 0.000 0.462 9 P HA -0.014 nan 4.420 nan 0.000 0.274 9 P C -0.123 176.910 177.300 -0.445 0.000 1.231 9 P CA -0.061 62.557 63.100 -0.804 0.000 0.790 9 P CB 0.844 32.055 31.700 -0.815 0.000 0.951 10 S N 0.336 115.807 115.700 -0.381 0.000 2.461 10 S HA 0.158 4.628 4.470 0.000 0.000 0.228 10 S C 0.904 175.385 174.600 -0.198 0.000 1.005 10 S CA 0.098 58.171 58.200 -0.211 0.000 0.942 10 S CB -0.358 62.767 63.200 -0.124 0.000 0.776 10 S HN 0.577 nan 8.310 nan 0.000 0.514 11 A N 2.438 125.109 122.820 -0.248 0.000 2.292 11 A HA 0.689 5.009 4.320 0.000 0.000 0.319 11 A C 0.465 177.945 177.584 -0.173 0.000 1.206 11 A CA -0.598 51.333 52.037 -0.177 0.000 0.835 11 A CB 0.794 19.702 19.000 -0.154 0.000 1.164 11 A HN 0.462 nan 8.150 nan 0.000 0.505 12 S N 2.401 118.030 115.700 -0.119 0.000 2.584 12 S HA 0.239 4.709 4.470 0.000 0.000 0.270 12 S C 1.158 175.714 174.600 -0.074 0.000 1.346 12 S CA -0.562 57.582 58.200 -0.094 0.000 1.018 12 S CB 0.267 63.427 63.200 -0.067 0.000 0.899 12 S HN 0.472 nan 8.310 nan 0.000 0.542 13 I N 1.626 122.164 120.570 -0.052 0.000 2.208 13 I HA -0.044 4.126 4.170 0.000 0.000 0.245 13 I C -0.617 175.486 176.117 -0.023 0.000 1.097 13 I CA 0.638 61.920 61.300 -0.030 0.000 1.363 13 I CB -3.030 34.966 38.000 -0.007 0.000 1.051 13 I HN 0.527 nan 8.210 nan 0.000 0.413 14 P HA -0.099 nan 4.420 nan 0.000 0.215 14 P C 1.399 178.688 177.300 -0.019 0.000 1.153 14 P CA 1.355 64.446 63.100 -0.016 0.000 0.853 14 P CB -0.015 31.675 31.700 -0.016 0.000 0.788 15 N N -1.092 117.591 118.700 -0.029 0.000 2.142 15 N HA -0.092 4.648 4.740 0.000 0.000 0.186 15 N C 1.533 177.028 175.510 -0.025 0.000 1.023 15 N CA 0.964 53.997 53.050 -0.028 0.000 0.852 15 N CB -0.970 37.492 38.487 -0.040 0.000 0.998 15 N HN 0.017 nan 8.380 nan 0.000 0.424 16 L N 0.833 122.037 121.223 -0.032 0.000 2.141 16 L HA -0.037 4.303 4.340 0.000 0.000 0.209 16 L C 2.152 179.018 176.870 -0.007 0.000 1.094 16 L CA 0.945 55.772 54.840 -0.023 0.000 0.763 16 L CB -1.420 40.621 42.059 -0.030 0.000 0.908 16 L HN 0.278 nan 8.230 nan 0.000 0.437 17 L N 0.344 121.564 121.223 -0.005 0.000 2.017 17 L HA -0.217 4.123 4.340 0.000 0.000 0.208 17 L C 2.391 179.263 176.870 0.003 0.000 1.073 17 L CA 1.808 56.650 54.840 0.002 0.000 0.745 17 L CB -0.473 41.587 42.059 0.002 0.000 0.894 17 L HN 0.301 nan 8.230 nan 0.000 0.432 18 K N -0.607 119.793 120.400 -0.000 0.000 2.148 18 K HA -0.184 4.136 4.320 0.000 0.000 0.204 18 K C 2.140 178.743 176.600 0.004 0.000 1.050 18 K CA 1.080 57.368 56.287 0.002 0.000 0.942 18 K CB -0.126 32.373 32.500 -0.001 0.000 0.724 18 K HN 0.304 nan 8.250 nan 0.000 0.446 19 R N 1.075 121.576 120.500 0.003 0.000 2.081 19 R HA -0.118 4.222 4.340 0.000 0.000 0.235 19 R C 2.196 178.504 176.300 0.014 0.000 1.131 19 R CA 1.420 57.524 56.100 0.007 0.000 0.960 19 R CB -0.211 30.092 30.300 0.004 0.000 0.856 19 R HN 0.173 nan 8.270 nan 0.000 0.436 20 A N 0.705 123.534 122.820 0.014 0.000 1.933 20 A HA -0.090 4.230 4.320 0.000 0.000 0.218 20 A C 2.323 179.920 177.584 0.022 0.000 1.175 20 A CA 1.614 53.664 52.037 0.021 0.000 0.628 20 A CB -0.631 18.381 19.000 0.020 0.000 0.814 20 A HN 0.547 nan 8.150 nan 0.000 0.444 21 A N -0.048 122.781 122.820 0.016 0.000 1.902 21 A HA -0.058 4.262 4.320 0.000 0.000 0.217 21 A C 2.092 179.685 177.584 0.015 0.000 1.181 21 A CA 1.493 53.539 52.037 0.015 0.000 0.623 21 A CB -0.552 18.455 19.000 0.011 0.000 0.818 21 A HN 0.497 nan 8.150 nan 0.000 0.443 22 I N -0.713 119.865 120.570 0.013 0.000 2.315 22 I HA -0.237 3.933 4.170 0.000 0.000 0.248 22 I C 2.557 178.684 176.117 0.015 0.000 1.117 22 I CA 0.886 62.191 61.300 0.008 0.000 1.404 22 I CB -0.278 37.726 38.000 0.006 0.000 1.071 22 I HN 0.268 nan 8.210 nan 0.000 0.419 23 M N 0.384 120.001 119.600 0.028 0.000 2.117 23 M HA -0.159 4.321 4.480 0.000 0.000 0.262 23 M C 2.609 178.943 176.300 0.056 0.000 1.065 23 M CA 1.885 57.213 55.300 0.047 0.000 1.114 23 M CB -1.172 31.458 32.600 0.050 0.000 1.361 23 M HN 0.297 nan 8.290 nan 0.000 0.408 24 A N -0.314 122.533 122.820 0.046 0.000 1.930 24 A HA -0.185 4.135 4.320 0.000 0.000 0.217 24 A C 2.108 179.717 177.584 0.041 0.000 1.175 24 A CA 1.799 53.866 52.037 0.050 0.000 0.627 24 A CB -0.722 18.301 19.000 0.038 0.000 0.815 24 A HN 0.601 nan 8.150 nan 0.000 0.443 25 E N -0.079 120.136 120.200 0.024 0.000 2.110 25 E HA -0.163 4.187 4.350 0.000 0.000 0.193 25 E C 1.830 178.433 176.600 0.004 0.000 0.988 25 E CA 1.180 57.587 56.400 0.012 0.000 0.804 25 E CB -0.214 29.485 29.700 -0.002 0.000 0.745 25 E HN 0.664 nan 8.360 nan 0.000 0.458 26 I N 0.545 121.111 120.570 -0.006 0.000 2.226 26 I HA -0.267 3.903 4.170 0.000 0.000 0.245 26 I C 2.716 178.854 176.117 0.034 0.000 1.100 26 I CA 1.055 62.337 61.300 -0.030 0.000 1.374 26 I CB -0.224 37.783 38.000 0.011 0.000 1.057 26 I HN 0.092 nan 8.210 nan 0.000 0.413 27 R N 0.131 120.679 120.500 0.081 0.000 2.096 27 R HA -0.164 4.176 4.340 0.000 0.000 0.235 27 R C 2.426 178.773 176.300 0.078 0.000 1.127 27 R CA 1.154 57.331 56.100 0.127 0.000 0.968 27 R CB -0.329 30.092 30.300 0.202 0.000 0.861 27 R HN 0.310 nan 8.270 nan 0.000 0.440 28 R N 0.002 120.533 120.500 0.051 0.000 2.092 28 R HA -0.132 4.208 4.340 0.000 0.000 0.231 28 R C 2.042 178.322 176.300 -0.034 0.000 1.119 28 R CA 1.160 57.271 56.100 0.019 0.000 0.970 28 R CB -0.235 30.074 30.300 0.015 0.000 0.864 28 R HN 0.137 nan 8.270 nan 0.000 0.440 29 F N 0.154 119.954 119.950 -0.251 0.000 2.095 29 F HA -0.202 4.325 4.527 -0.000 0.000 0.298 29 F C 1.336 176.795 175.800 -0.568 0.000 1.104 29 F CA 1.635 59.370 58.000 -0.441 0.000 1.232 29 F CB -0.211 38.411 39.000 -0.631 0.000 0.987 29 F HN -0.048 nan 8.300 nan 0.000 0.475 30 F N 0.037 119.863 119.950 -0.208 0.000 2.335 30 F HA 0.118 4.645 4.527 -0.000 0.000 0.296 30 F C 2.468 178.145 175.800 -0.204 0.000 1.091 30 F CA 0.814 58.590 58.000 -0.373 0.000 1.399 30 F CB -1.305 37.141 39.000 -0.923 0.000 1.067 30 F HN 0.050 nan 8.300 nan 0.000 0.520 31 A N 0.195 123.036 122.820 0.034 0.000 1.877 31 A HA -0.199 4.121 4.320 0.000 0.000 0.216 31 A C 1.862 179.438 177.584 -0.014 0.000 1.186 31 A CA 2.111 54.187 52.037 0.065 0.000 0.620 31 A CB -0.882 18.160 19.000 0.071 0.000 0.822 31 A HN 0.231 nan 8.150 nan 0.000 0.443 32 D N -0.721 119.622 120.400 -0.094 0.000 2.309 32 D HA -0.071 4.569 4.640 0.000 0.000 0.212 32 D C 1.694 177.901 176.300 -0.155 0.000 0.968 32 D CA 0.860 54.782 54.000 -0.129 0.000 0.882 32 D CB -0.178 40.513 40.800 -0.182 0.000 0.918 32 D HN 0.466 nan 8.370 nan 0.000 0.503 33 R N -0.895 119.494 120.500 -0.186 0.000 2.393 33 R HA 0.268 4.608 4.340 0.000 0.000 0.244 33 R C 1.029 177.319 176.300 -0.017 0.000 0.920 33 R CA 0.347 56.358 56.100 -0.148 0.000 1.076 33 R CB 0.713 30.850 30.300 -0.272 0.000 1.119 33 R HN 0.043 nan 8.270 nan 0.000 0.524 34 G N 1.095 109.907 108.800 0.018 0.000 2.176 34 G HA2 -0.246 3.714 3.960 0.000 0.000 0.252 34 G HA3 -0.246 3.714 3.960 0.000 0.000 0.252 34 G C 0.003 174.975 174.900 0.118 0.000 1.024 34 G CA 0.110 45.250 45.100 0.067 0.000 0.755 34 G HN 0.146 nan 8.290 nan 0.000 0.507 35 V N 1.544 121.562 119.914 0.174 0.000 2.383 35 V HA 0.457 4.577 4.120 0.000 0.000 0.275 35 V C 1.120 177.414 176.094 0.334 0.000 1.036 35 V CA -0.820 61.633 62.300 0.255 0.000 0.889 35 V CB 1.767 33.786 31.823 0.328 0.000 0.985 35 V HN 0.392 nan 8.190 nan 0.000 0.459 36 L N 4.439 125.793 121.223 0.219 0.000 2.410 36 L HA 0.336 4.676 4.340 0.000 0.000 0.273 36 L C 0.630 177.472 176.870 -0.047 0.000 1.152 36 L CA 0.086 54.996 54.840 0.117 0.000 0.855 36 L CB 1.064 43.156 42.059 0.054 0.000 1.129 36 L HN 0.807 nan 8.230 nan 0.000 0.463 37 E N 3.818 123.872 120.200 -0.243 0.000 2.283 37 E HA 0.450 4.800 4.350 0.000 0.000 0.278 37 E C -1.060 175.305 176.600 -0.391 0.000 1.027 37 E CA -0.648 55.279 56.400 -0.789 0.000 0.843 37 E CB 1.469 30.676 29.700 -0.821 0.000 1.062 37 E HN 0.457 nan 8.360 nan 0.000 0.401 38 V N 0.505 120.193 119.914 -0.376 0.000 3.102 38 V HA 0.634 4.754 4.120 0.000 0.000 0.312 38 V C -1.083 174.904 176.094 -0.177 0.000 1.135 38 V CA -0.910 61.272 62.300 -0.197 0.000 1.022 38 V CB 1.975 33.730 31.823 -0.114 0.000 1.056 38 V HN 0.752 nan 8.190 nan 0.000 0.436 39 E N 1.463 121.591 120.200 -0.119 0.000 2.218 39 E HA 0.619 4.969 4.350 0.000 0.000 0.263 39 E C -0.654 175.891 176.600 -0.092 0.000 0.879 39 E CA -0.548 55.791 56.400 -0.102 0.000 0.762 39 E CB 2.213 31.858 29.700 -0.092 0.000 1.166 39 E HN 1.040 nan 8.360 nan 0.000 0.415 40 T N -0.537 113.961 114.554 -0.093 0.000 2.927 40 T HA 0.610 4.960 4.350 0.000 0.000 0.286 40 T C -2.443 172.134 174.700 -0.204 0.000 1.040 40 T CA -2.363 59.648 62.100 -0.147 0.000 1.010 40 T CB 0.965 69.778 68.868 -0.091 0.000 1.177 40 T HN 0.026 nan 8.240 nan 0.000 0.546 41 P HA 0.241 nan 4.420 nan 0.000 0.266 41 P C 0.070 177.274 177.300 -0.159 0.000 1.193 41 P CA -0.423 62.493 63.100 -0.306 0.000 0.770 41 P CB 0.182 31.608 31.700 -0.457 0.000 0.836 42 C N 0.927 120.173 119.300 -0.089 0.000 2.780 42 C HA 0.254 4.714 4.460 0.000 0.000 0.267 42 C C 0.786 175.732 174.990 -0.073 0.000 1.266 42 C CA 0.303 59.321 59.018 0.000 0.000 1.709 42 C CB -0.929 26.834 27.740 0.039 0.000 1.975 42 C HN 0.496 nan 8.230 nan 0.000 0.582 43 M N 0.046 119.585 119.600 -0.101 0.000 2.464 43 M HA 0.424 4.905 4.480 0.000 0.000 0.308 43 M C -0.542 175.758 176.300 0.000 0.000 1.127 43 M CA 0.289 55.544 55.300 -0.075 0.000 0.913 43 M CB 2.066 34.577 32.600 -0.148 0.000 1.689 43 M HN 0.014 nan 8.290 nan 0.000 0.445 44 S N 0.264 116.027 115.700 0.104 0.000 2.588 44 S HA 0.352 4.822 4.470 0.000 0.000 0.275 44 S C -0.111 174.637 174.600 0.246 0.000 1.130 44 S CA -0.536 57.769 58.200 0.175 0.000 0.855 44 S CB 2.137 65.474 63.200 0.229 0.000 1.116 44 S HN 0.849 nan 8.310 nan 0.000 0.472 45 Q N 0.611 120.541 119.800 0.215 0.000 2.451 45 Q HA 0.269 4.609 4.340 0.000 0.000 0.206 45 Q C 0.411 176.601 176.000 0.318 0.000 0.947 45 Q CA 0.475 56.435 55.803 0.261 0.000 0.937 45 Q CB 0.418 29.258 28.738 0.170 0.000 1.025 45 Q HN 0.618 nan 8.270 nan 0.000 0.511 46 A N -0.426 122.491 122.820 0.162 0.000 2.430 46 A HA 0.688 5.008 4.320 0.000 0.000 0.300 46 A C -0.474 176.862 177.584 -0.413 0.000 1.124 46 A CA -0.442 51.519 52.037 -0.127 0.000 0.766 46 A CB 2.064 21.018 19.000 -0.076 0.000 1.328 46 A HN 0.003 nan 8.150 nan 0.000 0.424 47 T N -1.404 112.690 114.554 -0.766 0.000 2.573 47 T HA 0.659 5.009 4.350 0.000 0.000 0.259 47 T C -0.878 173.472 174.700 -0.584 0.000 0.886 47 T CA 0.394 62.026 62.100 -0.781 0.000 1.110 47 T CB 0.866 68.908 68.868 -1.376 0.000 1.421 47 T HN 1.724 nan 8.240 nan 0.000 0.523 48 V N 1.122 120.741 119.914 -0.491 0.000 2.630 48 V HA 0.641 4.761 4.120 0.000 0.000 0.305 48 V C 1.183 177.187 176.094 -0.150 0.000 1.046 48 V CA 0.119 62.214 62.300 -0.341 0.000 0.934 48 V CB 0.886 32.548 31.823 -0.269 0.000 1.003 48 V HN 1.057 nan 8.190 nan 0.000 0.451 49 T N -1.406 113.051 114.554 -0.161 0.000 3.100 49 T HA 0.024 4.374 4.350 0.000 0.000 0.253 49 T C 0.644 175.322 174.700 -0.036 0.000 1.118 49 T CA 0.381 62.433 62.100 -0.080 0.000 1.058 49 T CB -0.404 68.401 68.868 -0.105 0.000 0.953 49 T HN 0.872 nan 8.240 nan 0.000 0.515 50 D N 1.490 121.890 120.400 0.000 0.000 2.658 50 D HA -0.061 4.579 4.640 0.000 0.000 0.230 50 D C 1.040 177.296 176.300 -0.075 0.000 1.118 50 D CA 0.171 54.169 54.000 -0.003 0.000 0.848 50 D CB 0.435 41.261 40.800 0.043 0.000 1.160 50 D HN 0.333 nan 8.370 nan 0.000 0.497 51 I N 3.612 124.065 120.570 -0.195 0.000 2.614 51 I HA -0.227 3.943 4.170 0.000 0.000 0.258 51 I C 1.640 177.615 176.117 -0.237 0.000 1.189 51 I CA 0.611 61.750 61.300 -0.268 0.000 1.462 51 I CB -0.207 37.576 38.000 -0.362 0.000 1.092 51 I HN 0.452 nan 8.210 nan 0.000 0.442 52 H N 0.004 119.093 119.070 0.032 0.000 2.539 52 H HA 0.308 4.865 4.556 0.000 0.000 0.269 52 H C 0.170 175.526 175.328 0.046 0.000 0.980 52 H CA 0.044 56.115 56.048 0.039 0.000 1.152 52 H CB 0.238 30.027 29.762 0.046 0.000 1.407 52 H HN 0.127 nan 8.280 nan 0.000 0.564 53 L N 0.693 121.991 121.223 0.125 0.000 2.334 53 L HA 0.287 4.627 4.340 0.000 0.000 0.275 53 L C -0.130 176.805 176.870 0.109 0.000 1.036 53 L CA -0.759 54.148 54.840 0.113 0.000 0.807 53 L CB 2.267 44.384 42.059 0.096 0.000 1.231 53 L HN -0.146 nan 8.230 nan 0.000 0.438 54 V N 5.837 125.803 119.914 0.087 0.000 2.380 54 V HA 0.623 4.743 4.120 0.000 0.000 0.286 54 V C -2.404 173.704 176.094 0.024 0.000 1.015 54 V CA -1.600 60.743 62.300 0.072 0.000 0.834 54 V CB 1.874 33.710 31.823 0.021 0.000 1.009 54 V HN 0.691 nan 8.190 nan 0.000 0.428 55 P HA 0.350 nan 4.420 nan 0.000 0.279 55 P C -0.621 176.731 177.300 0.086 0.000 1.252 55 P CA -0.428 62.745 63.100 0.121 0.000 0.811 55 P CB 1.160 32.961 31.700 0.169 0.000 1.035 56 F N 0.397 120.436 119.950 0.148 0.000 2.418 56 F HA 0.204 4.731 4.527 0.000 0.000 0.341 56 F C 1.384 177.191 175.800 0.011 0.000 1.120 56 F CA 0.466 58.506 58.000 0.066 0.000 1.232 56 F CB 0.631 39.640 39.000 0.016 0.000 1.175 56 F HN 0.225 nan 8.300 nan 0.000 0.569 57 E N 0.712 120.973 120.200 0.101 0.000 2.199 57 E HA 0.473 4.823 4.350 0.000 0.000 0.269 57 E C -0.852 175.669 176.600 -0.132 0.000 0.899 57 E CA -0.811 55.489 56.400 -0.167 0.000 0.772 57 E CB 2.302 31.825 29.700 -0.295 0.000 1.155 57 E HN 0.466 nan 8.360 nan 0.000 0.408 58 T N 1.283 115.714 114.554 -0.206 0.000 2.894 58 T HA 0.473 4.823 4.350 0.000 0.000 0.309 58 T C -1.643 172.977 174.700 -0.132 0.000 1.208 58 T CA -0.804 61.215 62.100 -0.137 0.000 1.016 58 T CB 1.281 70.080 68.868 -0.115 0.000 1.192 58 T HN 0.346 nan 8.240 nan 0.000 0.491 59 R N 2.978 123.434 120.500 -0.074 0.000 2.294 59 R HA 0.644 4.984 4.340 0.000 0.000 0.319 59 R C -1.314 175.028 176.300 0.069 0.000 0.984 59 R CA -0.800 55.280 56.100 -0.033 0.000 0.861 59 R CB 0.283 30.552 30.300 -0.051 0.000 1.104 59 R HN 0.611 nan 8.270 nan 0.000 0.451 60 F N 6.260 126.157 119.950 -0.088 0.000 2.425 60 F HA 0.604 5.131 4.527 -0.000 0.000 0.331 60 F C -0.120 175.649 175.800 -0.052 0.000 1.085 60 F CA -0.520 57.440 58.000 -0.067 0.000 1.028 60 F CB 0.890 39.854 39.000 -0.059 0.000 1.177 60 F HN 0.480 nan 8.300 nan 0.000 0.487 70 N N 1.739 120.433 118.700 -0.010 0.000 2.419 70 N HA 0.674 5.414 4.740 0.000 0.000 0.264 70 N C -1.558 173.856 175.510 -0.159 0.000 1.031 70 N CA -0.252 52.718 53.050 -0.133 0.000 0.951 70 N CB 1.197 39.577 38.487 -0.177 0.000 1.101 70 N HN 0.389 nan 8.380 nan 0.000 0.488 71 L N 1.875 122.957 121.223 -0.233 0.000 2.319 71 L HA 0.613 4.953 4.340 0.000 0.000 0.267 71 L C -0.853 175.807 176.870 -0.350 0.000 1.011 71 L CA -0.768 53.981 54.840 -0.152 0.000 0.818 71 L CB 1.109 43.135 42.059 -0.056 0.000 1.316 71 L HN 0.466 nan 8.230 nan 0.000 0.432 72 W N 2.041 123.312 121.300 -0.050 0.000 2.819 72 W HA 0.677 5.337 4.660 0.000 0.000 0.337 72 W C -0.848 175.631 176.519 -0.066 0.000 1.077 72 W CA -0.535 56.776 57.345 -0.057 0.000 1.226 72 W CB 0.857 30.263 29.460 -0.091 0.000 1.419 72 W HN 0.119 nan 8.180 nan 0.000 0.502 73 L N 3.992 125.307 121.223 0.154 0.000 2.371 73 L HA 0.315 4.655 4.340 0.000 0.000 0.272 73 L C 0.515 177.478 176.870 0.155 0.000 1.124 73 L CA -0.796 54.041 54.840 -0.005 0.000 0.816 73 L CB 0.370 42.284 42.059 -0.242 0.000 1.129 73 L HN 0.224 nan 8.230 nan 0.000 0.448 74 M N 1.895 121.590 119.600 0.158 0.000 2.227 74 M HA 0.051 4.531 4.480 0.000 0.000 0.349 74 M C 1.316 177.732 176.300 0.192 0.000 1.443 74 M CA 0.084 55.478 55.300 0.155 0.000 1.110 74 M CB 0.722 33.404 32.600 0.136 0.000 1.773 74 M HN 0.718 nan 8.290 nan 0.000 0.463 75 T N -1.014 113.605 114.554 0.107 0.000 3.023 75 T HA 0.040 4.390 4.350 0.000 0.000 0.266 75 T C 0.788 175.540 174.700 0.087 0.000 1.093 75 T CA 0.643 62.824 62.100 0.134 0.000 1.129 75 T CB 0.085 69.010 68.868 0.096 0.000 0.899 75 T HN 0.672 nan 8.240 nan 0.000 0.491 76 S N 0.907 116.624 115.700 0.029 0.000 2.580 76 S HA 0.404 4.874 4.470 0.000 0.000 0.281 76 S C -2.904 171.719 174.600 0.039 0.000 1.129 76 S CA -0.968 57.249 58.200 0.028 0.000 0.862 76 S CB 1.880 65.110 63.200 0.051 0.000 1.090 76 S HN -0.036 nan 8.310 nan 0.000 0.451 77 P HA 0.112 nan 4.420 nan 0.000 0.249 77 P C 0.991 178.391 177.300 0.167 0.000 1.241 77 P CA 0.187 63.369 63.100 0.136 0.000 0.781 77 P CB 0.072 31.837 31.700 0.108 0.000 1.088 78 E N 0.698 120.998 120.200 0.167 0.000 2.068 78 E HA -0.240 4.110 4.350 0.000 0.000 0.207 78 E C 1.560 178.285 176.600 0.208 0.000 1.032 78 E CA 1.541 58.080 56.400 0.232 0.000 0.839 78 E CB -0.690 29.197 29.700 0.312 0.000 0.758 78 E HN 0.347 nan 8.360 nan 0.000 0.457 79 Y N -1.078 119.178 120.300 -0.072 0.000 2.207 79 Y HA -0.246 4.304 4.550 0.000 0.000 0.287 79 Y C 2.447 178.192 175.900 -0.259 0.000 1.156 79 Y CA 1.121 59.109 58.100 -0.186 0.000 1.182 79 Y CB -0.190 38.101 38.460 -0.281 0.000 0.979 79 Y HN 0.318 nan 8.280 nan 0.000 0.521 80 H N -1.201 117.938 119.070 0.115 0.000 2.436 80 H HA -0.081 4.475 4.556 0.000 0.000 0.294 80 H C 2.163 177.472 175.328 -0.033 0.000 1.048 80 H CA 1.230 57.297 56.048 0.031 0.000 1.353 80 H CB -0.098 29.676 29.762 0.019 0.000 1.414 80 H HN 0.293 nan 8.280 nan 0.000 0.536 81 M N 0.303 119.922 119.600 0.031 0.000 2.229 81 M HA -0.140 4.340 4.480 0.000 0.000 0.264 81 M C 1.814 177.952 176.300 -0.269 0.000 1.063 81 M CA 1.471 56.701 55.300 -0.116 0.000 1.114 81 M CB -0.040 32.474 32.600 -0.144 0.000 1.387 81 M HN 0.181 nan 8.290 nan 0.000 0.420 82 K N -0.120 120.101 120.400 -0.297 0.000 2.057 82 K HA -0.076 4.244 4.320 0.000 0.000 0.206 82 K C 2.108 178.621 176.600 -0.144 0.000 1.050 82 K CA 0.982 57.105 56.287 -0.273 0.000 0.935 82 K CB -0.112 32.257 32.500 -0.220 0.000 0.715 82 K HN 0.300 nan 8.250 nan 0.000 0.439 83 R N 0.808 121.253 120.500 -0.092 0.000 2.096 83 R HA -0.080 4.261 4.340 0.000 0.000 0.235 83 R C 2.332 178.611 176.300 -0.034 0.000 1.127 83 R CA 1.081 57.152 56.100 -0.048 0.000 0.968 83 R CB -0.364 29.929 30.300 -0.011 0.000 0.861 83 R HN 0.203 nan 8.270 nan 0.000 0.440 84 L N 0.578 121.782 121.223 -0.032 0.000 2.083 84 L HA -0.187 4.153 4.340 0.000 0.000 0.209 84 L C 2.401 179.252 176.870 -0.033 0.000 1.083 84 L CA 1.049 55.875 54.840 -0.022 0.000 0.752 84 L CB -0.387 41.662 42.059 -0.017 0.000 0.899 84 L HN 0.213 nan 8.230 nan 0.000 0.433 85 L N -0.984 120.200 121.223 -0.064 0.000 2.017 85 L HA -0.211 4.129 4.340 0.000 0.000 0.208 85 L C 2.535 179.385 176.870 -0.033 0.000 1.073 85 L CA 0.963 55.772 54.840 -0.052 0.000 0.745 85 L CB -0.529 41.477 42.059 -0.088 0.000 0.894 85 L HN 0.051 nan 8.230 nan 0.000 0.432 86 V N 0.130 120.019 119.914 -0.041 0.000 2.392 86 V HA -0.293 3.827 4.120 0.000 0.000 0.249 86 V C 2.577 178.664 176.094 -0.013 0.000 1.059 86 V CA 1.783 64.067 62.300 -0.027 0.000 1.051 86 V CB -0.922 30.881 31.823 -0.033 0.000 0.658 86 V HN 0.506 nan 8.190 nan 0.000 0.455 87 A N -0.531 122.283 122.820 -0.011 0.000 2.209 87 A HA 0.308 4.628 4.320 0.000 0.000 0.212 87 A C 1.889 179.476 177.584 0.004 0.000 1.158 87 A CA 1.118 53.154 52.037 -0.002 0.000 0.742 87 A CB -0.661 18.339 19.000 -0.000 0.000 0.790 87 A HN 1.359 nan 8.150 nan 0.000 0.472 88 G N -1.732 107.070 108.800 0.005 0.000 2.142 88 G HA2 -0.307 3.653 3.960 0.000 0.000 0.225 88 G HA3 -0.307 3.653 3.960 0.000 0.000 0.225 88 G C 0.939 175.851 174.900 0.020 0.000 1.015 88 G CA 0.606 45.715 45.100 0.015 0.000 0.716 88 G HN 1.412 nan 8.290 nan 0.000 0.508 89 C N -0.901 118.408 119.300 0.015 0.000 2.448 89 C HA 0.529 4.989 4.460 0.000 0.000 0.280 89 C C 2.263 177.276 174.990 0.038 0.000 1.398 89 C CA 0.697 59.728 59.018 0.021 0.000 1.774 89 C CB -1.186 26.562 27.740 0.012 0.000 1.888 89 C HN 2.512 nan 8.230 nan 0.000 0.519 90 G N 1.200 110.025 108.800 0.042 0.000 2.632 90 G HA2 -0.029 3.931 3.960 0.000 0.000 0.224 90 G HA3 -0.029 3.931 3.960 0.000 0.000 0.224 90 G C -2.789 172.158 174.900 0.079 0.000 1.341 90 G CA -0.276 44.861 45.100 0.061 0.000 0.880 90 G HN 0.533 nan 8.290 nan 0.000 0.566 91 P HA 0.454 nan 4.420 nan 0.000 0.267 91 P C 0.045 177.441 177.300 0.161 0.000 1.205 91 P CA 0.714 63.892 63.100 0.129 0.000 0.765 91 P CB 1.075 32.840 31.700 0.108 0.000 0.828 92 V N 1.431 121.471 119.914 0.209 0.000 3.114 92 V HA 0.841 4.961 4.120 0.000 0.000 0.308 92 V C -0.713 175.539 176.094 0.263 0.000 1.168 92 V CA -1.151 61.260 62.300 0.185 0.000 1.015 92 V CB 1.931 33.814 31.823 0.100 0.000 1.050 92 V HN 0.555 nan 8.190 nan 0.000 0.433 93 F N 0.204 120.126 119.950 -0.046 0.000 2.629 93 F HA 0.928 5.455 4.527 0.000 0.000 0.316 93 F C -0.809 174.931 175.800 -0.100 0.000 1.081 93 F CA -0.798 57.107 58.000 -0.159 0.000 0.954 93 F CB 2.120 40.659 39.000 -0.767 0.000 1.337 93 F HN 0.879 nan 8.300 nan 0.000 0.474 94 Q N 2.013 121.771 119.800 -0.070 0.000 2.340 94 Q HA 0.598 4.938 4.340 0.000 0.000 0.276 94 Q C -2.366 173.646 176.000 0.019 0.000 1.048 94 Q CA -0.791 54.907 55.803 -0.175 0.000 0.832 94 Q CB 2.602 31.297 28.738 -0.072 0.000 1.373 94 Q HN 0.991 nan 8.270 nan 0.000 0.409 95 L N 4.227 125.440 121.223 -0.017 0.000 2.384 95 L HA 0.524 4.864 4.340 0.000 0.000 0.261 95 L C -0.615 176.243 176.870 -0.020 0.000 1.024 95 L CA -0.725 54.142 54.840 0.045 0.000 0.899 95 L CB 0.715 42.834 42.059 0.100 0.000 1.243 95 L HN 0.799 nan 8.230 nan 0.000 0.449 96 C N 0.277 119.550 119.300 -0.045 0.000 2.630 96 C HA 0.807 5.267 4.460 0.000 0.000 0.346 96 C C 0.052 174.938 174.990 -0.173 0.000 1.245 96 C CA -1.256 57.710 59.018 -0.086 0.000 1.804 96 C CB 1.782 29.479 27.740 -0.073 0.000 2.279 96 C HN 0.729 nan 8.230 nan 0.000 0.498 97 R N 1.316 121.694 120.500 -0.204 0.000 2.254 97 R HA 0.632 4.972 4.340 0.000 0.000 0.318 97 R C -0.341 175.586 176.300 -0.622 0.000 1.031 97 R CA 0.370 56.214 56.100 -0.425 0.000 0.905 97 R CB 0.588 30.677 30.300 -0.352 0.000 1.050 97 R HN 0.967 nan 8.270 nan 0.000 0.456 98 S N 3.547 118.658 115.700 -0.981 0.000 2.621 98 S HA 0.671 5.141 4.470 0.000 0.000 0.302 98 S C -1.251 172.710 174.600 -1.064 0.000 1.093 98 S CA -0.447 57.229 58.200 -0.874 0.000 1.017 98 S CB 0.853 63.491 63.200 -0.938 0.000 1.077 98 S HN 0.412 nan 8.310 nan 0.000 0.517 99 F N 1.179 121.065 119.950 -0.107 0.000 2.556 99 F HA 0.607 5.134 4.527 -0.000 0.000 0.314 99 F C 0.289 176.324 175.800 0.391 0.000 1.106 99 F CA -0.790 57.313 58.000 0.173 0.000 0.911 99 F CB 1.630 40.716 39.000 0.144 0.000 1.190 99 F HN 0.223 nan 8.300 nan 0.000 0.448 100 R N 1.202 122.120 120.500 0.696 0.000 2.515 100 R HA 0.232 4.573 4.340 0.000 0.000 0.291 100 R C -0.987 175.453 176.300 0.233 0.000 1.046 100 R CA -0.945 55.410 56.100 0.425 0.000 0.914 100 R CB 1.789 32.315 30.300 0.376 0.000 1.191 100 R HN 0.418 nan 8.270 nan 0.000 0.435 101 N N 3.241 121.747 118.700 -0.323 0.000 2.892 101 N HA -0.012 4.728 4.740 0.000 0.000 0.300 101 N C -1.017 174.381 175.510 -0.186 0.000 1.211 101 N CA 0.500 53.122 53.050 -0.713 0.000 1.158 101 N CB 0.263 38.211 38.487 -0.899 0.000 1.455 101 N HN 0.525 nan 8.380 nan 0.000 0.524 102 E N 0.166 120.367 120.200 0.002 0.000 2.238 102 E HA 0.155 4.505 4.350 0.000 0.000 0.267 102 E C -0.408 176.223 176.600 0.052 0.000 0.887 102 E CA -0.937 55.474 56.400 0.018 0.000 0.769 102 E CB 1.628 31.351 29.700 0.037 0.000 1.187 102 E HN 0.451 nan 8.360 nan 0.000 0.416 103 E N 2.905 123.111 120.200 0.010 0.000 2.418 103 E HA 0.052 4.402 4.350 0.000 0.000 0.261 103 E C -0.222 176.403 176.600 0.042 0.000 1.070 103 E CA -0.326 56.092 56.400 0.031 0.000 0.931 103 E CB 0.925 30.628 29.700 0.005 0.000 0.954 103 E HN 0.422 nan 8.360 nan 0.000 0.439 104 M N 2.204 121.845 119.600 0.068 0.000 2.245 104 M HA 0.277 4.757 4.480 0.000 0.000 0.344 104 M C -0.123 176.203 176.300 0.043 0.000 1.170 104 M CA 0.604 55.950 55.300 0.077 0.000 1.135 104 M CB 0.400 33.042 32.600 0.072 0.000 1.574 104 M HN 0.768 nan 8.290 nan 0.000 0.452 105 G N 2.789 111.626 108.800 0.062 0.000 2.788 105 G HA2 0.300 4.260 3.960 0.000 0.000 0.293 105 G HA3 0.300 4.260 3.960 0.000 0.000 0.293 105 G C -0.185 174.694 174.900 -0.035 0.000 1.392 105 G CA -0.658 44.459 45.100 0.029 0.000 0.810 105 G HN 0.870 nan 8.290 nan 0.000 0.508 106 R N -1.359 119.041 120.500 -0.168 0.000 2.127 106 R HA -0.071 4.269 4.340 0.000 0.000 0.238 106 R C 0.767 176.713 176.300 -0.591 0.000 1.134 106 R CA 1.770 57.592 56.100 -0.462 0.000 0.975 106 R CB -0.202 29.646 30.300 -0.753 0.000 0.865 106 R HN 0.603 nan 8.270 nan 0.000 0.447 107 Y N -2.155 118.173 120.300 0.046 0.000 2.641 107 Y HA 0.283 4.833 4.550 0.000 0.000 0.248 107 Y C -0.530 175.225 175.900 -0.241 0.000 1.170 107 Y CA -0.727 57.321 58.100 -0.086 0.000 1.201 107 Y CB 0.721 39.098 38.460 -0.139 0.000 1.232 107 Y HN 0.038 nan 8.280 nan 0.000 0.537 108 H N -0.201 118.880 119.070 0.019 0.000 2.717 108 H HA 0.463 5.019 4.556 0.000 0.000 0.366 108 H C -1.136 174.200 175.328 0.013 0.000 1.132 108 H CA -1.244 54.793 56.048 -0.020 0.000 1.180 108 H CB 1.678 31.434 29.762 -0.010 0.000 1.678 108 H HN -0.038 nan 8.280 nan 0.000 0.537 109 N N 1.709 120.505 118.700 0.159 0.000 2.235 109 N HA 0.257 4.997 4.740 0.000 0.000 0.293 109 N C -2.111 173.563 175.510 0.274 0.000 1.083 109 N CA -2.049 51.110 53.050 0.182 0.000 0.801 109 N CB 2.331 40.909 38.487 0.151 0.000 1.559 109 N HN 0.234 nan 8.380 nan 0.000 0.472 110 P HA -0.128 nan 4.420 nan 0.000 0.221 110 P C -0.918 176.635 177.300 0.422 0.000 1.145 110 P CA 1.277 64.638 63.100 0.435 0.000 0.795 110 P CB 0.073 32.082 31.700 0.514 0.000 0.775 111 E N 0.226 120.562 120.200 0.226 0.000 2.234 111 E HA 0.557 4.907 4.350 0.000 0.000 0.266 111 E C -0.719 175.898 176.600 0.030 0.000 0.877 111 E CA -1.099 55.244 56.400 -0.096 0.000 0.758 111 E CB 1.632 31.173 29.700 -0.264 0.000 1.170 111 E HN 0.046 nan 8.360 nan 0.000 0.415 112 F N -1.318 118.493 119.950 -0.231 0.000 2.685 112 F HA 0.612 5.139 4.527 0.000 0.000 0.315 112 F C -0.991 174.718 175.800 -0.151 0.000 1.126 112 F CA -1.246 56.674 58.000 -0.133 0.000 0.950 112 F CB 1.334 40.294 39.000 -0.068 0.000 1.360 112 F HN 0.182 nan 8.300 nan 0.000 0.469 113 T N 2.797 117.367 114.554 0.025 0.000 2.744 113 T HA 0.507 4.857 4.350 0.000 0.000 0.291 113 T C -0.597 174.135 174.700 0.053 0.000 0.957 113 T CA -0.155 61.909 62.100 -0.060 0.000 1.002 113 T CB 0.855 69.726 68.868 0.004 0.000 0.919 113 T HN 0.671 nan 8.240 nan 0.000 0.468 114 M N 4.100 123.662 119.600 -0.064 0.000 2.404 114 M HA 0.543 5.024 4.480 0.000 0.000 0.338 114 M C -1.316 175.033 176.300 0.082 0.000 1.150 114 M CA -0.928 54.408 55.300 0.060 0.000 1.016 114 M CB 1.163 33.759 32.600 -0.006 0.000 1.672 114 M HN 0.504 nan 8.290 nan 0.000 0.448 115 L N 4.284 125.595 121.223 0.147 0.000 2.316 115 L HA 0.571 4.911 4.340 0.000 0.000 0.280 115 L C -1.417 175.616 176.870 0.272 0.000 1.006 115 L CA -0.111 54.854 54.840 0.209 0.000 0.836 115 L CB 0.922 43.126 42.059 0.242 0.000 1.221 115 L HN 0.851 nan 8.230 nan 0.000 0.418 116 E N 5.382 125.732 120.200 0.249 0.000 2.256 116 E HA 0.490 4.840 4.350 0.000 0.000 0.268 116 E C -1.875 174.900 176.600 0.291 0.000 0.877 116 E CA -0.726 55.783 56.400 0.182 0.000 0.757 116 E CB 1.653 31.411 29.700 0.097 0.000 1.183 116 E HN 0.566 nan 8.360 nan 0.000 0.418 117 W N 3.294 124.459 121.300 -0.224 0.000 3.118 117 W HA 0.640 5.300 4.660 0.000 0.000 0.328 117 W C -2.115 174.123 176.519 -0.469 0.000 1.239 117 W CA -0.836 56.402 57.345 -0.178 0.000 1.176 117 W CB 0.854 30.212 29.460 -0.170 0.000 1.433 117 W HN 0.326 nan 8.180 nan 0.000 0.562 118 Y N 1.781 122.201 120.300 0.199 0.000 2.462 118 Y HA 0.638 5.188 4.550 0.000 0.000 0.346 118 Y C 0.010 175.955 175.900 0.075 0.000 0.976 118 Y CA -1.347 56.786 58.100 0.055 0.000 1.044 118 Y CB 2.150 40.633 38.460 0.038 0.000 1.230 118 Y HN 0.227 nan 8.280 nan 0.000 0.455 119 R N 2.978 123.525 120.500 0.078 0.000 2.467 119 R HA 0.368 4.708 4.340 0.000 0.000 0.299 119 R C -3.140 173.149 176.300 -0.019 0.000 1.120 119 R CA -2.314 53.722 56.100 -0.106 0.000 0.940 119 R CB 1.429 31.389 30.300 -0.567 0.000 1.161 119 R HN 0.367 nan 8.270 nan 0.000 0.506 120 P HA 0.098 nan 4.420 nan 0.000 0.268 120 P C -0.527 176.747 177.300 -0.042 0.000 1.205 120 P CA 0.273 63.286 63.100 -0.144 0.000 0.771 120 P CB 0.298 31.831 31.700 -0.279 0.000 0.858 121 H N -1.926 117.286 119.070 0.237 0.000 3.641 121 H HA -0.212 4.344 4.556 0.000 0.000 0.193 121 H C -0.460 175.059 175.328 0.318 0.000 1.013 121 H CA 0.433 56.630 56.048 0.247 0.000 1.212 121 H CB -2.335 27.559 29.762 0.219 0.000 1.089 121 H HN 0.386 nan 8.280 nan 0.000 0.339 122 Y N 2.600 122.987 120.300 0.144 0.000 2.330 122 Y HA 0.291 4.841 4.550 0.000 0.000 0.336 122 Y C 0.721 176.614 175.900 -0.011 0.000 1.036 122 Y CA -1.258 56.894 58.100 0.087 0.000 1.125 122 Y CB 0.733 39.257 38.460 0.107 0.000 1.194 122 Y HN 0.226 nan 8.280 nan 0.000 0.469 123 D N 0.619 121.027 120.400 0.012 0.000 2.451 123 D HA 0.096 4.737 4.640 0.000 0.000 0.259 123 D C 1.380 177.604 176.300 -0.127 0.000 1.201 123 D CA -0.592 53.275 54.000 -0.222 0.000 1.028 123 D CB 0.582 41.286 40.800 -0.160 0.000 1.095 123 D HN 0.582 nan 8.370 nan 0.000 0.539 124 M N -0.564 118.904 119.600 -0.220 0.000 2.106 124 M HA -0.227 4.253 4.480 0.000 0.000 0.259 124 M C 1.231 177.305 176.300 -0.376 0.000 1.068 124 M CA 1.565 56.744 55.300 -0.201 0.000 1.100 124 M CB -0.228 32.216 32.600 -0.260 0.000 1.351 124 M HN 0.519 nan 8.290 nan 0.000 0.404 125 Y N -0.814 119.361 120.300 -0.209 0.000 2.263 125 Y HA -0.130 4.420 4.550 0.000 0.000 0.292 125 Y C 2.584 178.328 175.900 -0.259 0.000 1.130 125 Y CA 1.505 59.418 58.100 -0.311 0.000 1.179 125 Y CB -0.621 37.660 38.460 -0.298 0.000 0.998 125 Y HN 0.257 nan 8.280 nan 0.000 0.532 126 R N 0.550 121.029 120.500 -0.035 0.000 2.096 126 R HA -0.146 4.194 4.340 0.000 0.000 0.235 126 R C 2.180 178.506 176.300 0.042 0.000 1.127 126 R CA 1.042 57.085 56.100 -0.095 0.000 0.968 126 R CB -0.426 29.713 30.300 -0.270 0.000 0.861 126 R HN 0.402 nan 8.270 nan 0.000 0.440 127 L N 0.287 121.589 121.223 0.132 0.000 2.056 127 L HA -0.176 4.164 4.340 0.000 0.000 0.207 127 L C 2.292 179.175 176.870 0.022 0.000 1.078 127 L CA 1.450 56.429 54.840 0.232 0.000 0.749 127 L CB -0.154 42.014 42.059 0.182 0.000 0.901 127 L HN 0.390 nan 8.230 nan 0.000 0.433 128 M N -0.478 118.926 119.600 -0.327 0.000 2.149 128 M HA -0.251 4.229 4.480 0.000 0.000 0.261 128 M C 1.800 177.842 176.300 -0.430 0.000 1.064 128 M CA 1.598 56.508 55.300 -0.650 0.000 1.102 128 M CB -0.522 31.449 32.600 -1.049 0.000 1.369 128 M HN 0.319 nan 8.290 nan 0.000 0.408 129 N N 0.154 118.706 118.700 -0.246 0.000 2.223 129 N HA -0.176 4.564 4.740 0.000 0.000 0.185 129 N C 1.559 177.093 175.510 0.040 0.000 1.016 129 N CA 1.244 54.212 53.050 -0.136 0.000 0.863 129 N CB -0.295 38.134 38.487 -0.096 0.000 0.983 129 N HN 0.512 nan 8.380 nan 0.000 0.429 130 E N 0.714 121.022 120.200 0.179 0.000 2.072 130 E HA -0.071 4.279 4.350 0.000 0.000 0.191 130 E C 1.788 178.634 176.600 0.410 0.000 0.985 130 E CA 0.636 57.254 56.400 0.365 0.000 0.801 130 E CB 0.205 30.239 29.700 0.557 0.000 0.750 130 E HN -0.024 nan 8.360 nan 0.000 0.452 131 V N 1.633 121.808 119.914 0.435 0.000 2.407 131 V HA -0.241 3.879 4.120 0.000 0.000 0.248 131 V C 2.161 178.466 176.094 0.353 0.000 1.055 131 V CA 2.045 64.641 62.300 0.493 0.000 1.049 131 V CB -0.586 31.595 31.823 0.596 0.000 0.662 131 V HN 0.387 nan 8.190 nan 0.000 0.455 132 D N 0.272 120.839 120.400 0.278 0.000 2.097 132 D HA -0.192 4.448 4.640 0.000 0.000 0.195 132 D C 1.828 178.194 176.300 0.110 0.000 0.989 132 D CA 1.506 55.619 54.000 0.189 0.000 0.827 132 D CB -0.199 40.585 40.800 -0.026 0.000 0.966 132 D HN 0.396 nan 8.370 nan 0.000 0.456 133 D N -0.141 120.333 120.400 0.122 0.000 2.104 133 D HA -0.155 4.485 4.640 0.000 0.000 0.194 133 D C 2.138 178.485 176.300 0.079 0.000 0.994 133 D CA 0.517 54.603 54.000 0.144 0.000 0.830 133 D CB -0.529 40.420 40.800 0.248 0.000 0.959 133 D HN 0.231 nan 8.370 nan 0.000 0.452 134 L N 0.696 121.848 121.223 -0.118 0.000 2.012 134 L HA -0.144 4.196 4.340 0.000 0.000 0.210 134 L C 2.210 178.925 176.870 -0.258 0.000 1.073 134 L CA 1.436 55.904 54.840 -0.619 0.000 0.748 134 L CB -0.531 40.999 42.059 -0.881 0.000 0.891 134 L HN 0.033 nan 8.230 nan 0.000 0.431 135 L N -1.118 120.052 121.223 -0.089 0.000 2.017 135 L HA -0.254 4.086 4.340 0.000 0.000 0.208 135 L C 2.659 179.502 176.870 -0.046 0.000 1.073 135 L CA 1.593 56.404 54.840 -0.049 0.000 0.745 135 L CB -0.743 41.307 42.059 -0.016 0.000 0.894 135 L HN 0.399 nan 8.230 nan 0.000 0.432 136 Q N -0.329 119.455 119.800 -0.025 0.000 2.061 136 Q HA -0.309 4.031 4.340 0.000 0.000 0.204 136 Q C 2.237 178.232 176.000 -0.008 0.000 0.984 136 Q CA 1.983 57.777 55.803 -0.014 0.000 0.846 136 Q CB -0.231 28.510 28.738 0.004 0.000 0.902 136 Q HN 0.514 nan 8.270 nan 0.000 0.421 137 Q N 0.375 120.170 119.800 -0.009 0.000 2.079 137 Q HA -0.143 4.197 4.340 0.000 0.000 0.200 137 Q C 1.982 177.969 176.000 -0.022 0.000 0.974 137 Q CA 1.359 57.160 55.803 -0.003 0.000 0.840 137 Q CB 0.187 28.943 28.738 0.030 0.000 0.898 137 Q HN 0.219 nan 8.270 nan 0.000 0.430 138 V N 0.346 120.227 119.914 -0.055 0.000 2.488 138 V HA -0.158 3.962 4.120 0.000 0.000 0.246 138 V C 1.567 177.658 176.094 -0.004 0.000 1.046 138 V CA 1.023 63.297 62.300 -0.042 0.000 1.053 138 V CB -0.033 31.746 31.823 -0.073 0.000 0.679 138 V HN 0.320 nan 8.190 nan 0.000 0.458 139 L N -0.960 120.269 121.223 0.012 0.000 2.640 139 L HA 0.321 4.661 4.340 0.000 0.000 0.230 139 L C 0.534 177.437 176.870 0.056 0.000 1.123 139 L CA 0.256 55.129 54.840 0.054 0.000 0.900 139 L CB -0.867 41.259 42.059 0.111 0.000 1.146 139 L HN 0.252 nan 8.230 nan 0.000 0.484 140 D N -0.568 119.849 120.400 0.029 0.000 2.751 140 D HA -0.198 4.443 4.640 0.000 0.000 0.233 140 D C 0.365 176.689 176.300 0.041 0.000 1.149 140 D CA 1.122 55.139 54.000 0.029 0.000 0.682 140 D CB -1.018 39.800 40.800 0.029 0.000 1.068 140 D HN 0.575 nan 8.370 nan 0.000 0.429 141 C N -2.004 117.315 119.300 0.031 0.000 2.345 141 C HA 0.883 5.343 4.460 0.000 0.000 0.370 141 C C -1.814 173.167 174.990 -0.015 0.000 1.209 141 C CA -1.834 57.200 59.018 0.027 0.000 2.133 141 C CB 1.230 28.948 27.740 -0.037 0.000 2.293 141 C HN 0.129 nan 8.230 nan 0.000 0.544 142 P HA 0.309 nan 4.420 nan 0.000 0.274 142 P C -0.104 177.178 177.300 -0.031 0.000 1.246 142 P CA 0.323 63.417 63.100 -0.010 0.000 0.795 142 P CB 0.368 32.076 31.700 0.013 0.000 1.006 143 A N 1.019 123.833 122.820 -0.010 0.000 2.555 143 A HA 0.387 4.707 4.320 0.000 0.000 0.233 143 A C 0.756 178.344 177.584 0.007 0.000 1.060 143 A CA 0.256 52.290 52.037 -0.005 0.000 0.759 143 A CB -0.709 18.287 19.000 -0.007 0.000 0.995 143 A HN 0.693 nan 8.150 nan 0.000 0.506 144 A N 1.583 124.428 122.820 0.042 0.000 2.332 144 A HA 0.558 4.879 4.320 0.000 0.000 0.258 144 A C 0.369 178.018 177.584 0.108 0.000 1.087 144 A CA -0.053 52.055 52.037 0.118 0.000 0.802 144 A CB 0.081 19.297 19.000 0.360 0.000 1.042 144 A HN 0.935 nan 8.150 nan 0.000 0.489 145 E N 0.197 120.496 120.200 0.165 0.000 2.222 145 E HA 0.585 4.935 4.350 0.000 0.000 0.272 145 E C -0.719 176.024 176.600 0.239 0.000 0.982 145 E CA -0.663 55.828 56.400 0.151 0.000 0.842 145 E CB 1.504 31.289 29.700 0.140 0.000 1.144 145 E HN 0.317 nan 8.360 nan 0.000 0.397 146 S N 2.157 117.983 115.700 0.210 0.000 2.473 146 S HA 0.547 5.017 4.470 0.000 0.000 0.307 146 S C -1.427 173.410 174.600 0.396 0.000 1.094 146 S CA -0.789 57.609 58.200 0.330 0.000 1.070 146 S CB 0.723 64.032 63.200 0.182 0.000 1.019 146 S HN 0.463 nan 8.310 nan 0.000 0.480 147 L N 4.619 126.105 121.223 0.438 0.000 2.436 147 L HA 0.612 4.953 4.340 0.000 0.000 0.268 147 L C -0.054 176.754 176.870 -0.103 0.000 0.974 147 L CA -0.133 54.836 54.840 0.215 0.000 0.826 147 L CB 2.117 44.284 42.059 0.180 0.000 1.291 147 L HN 0.749 nan 8.230 nan 0.000 0.406 148 S N 3.067 118.544 115.700 -0.372 0.000 2.585 148 S HA 0.103 4.573 4.470 0.000 0.000 0.273 148 S C 1.087 175.595 174.600 -0.153 0.000 1.339 148 S CA 0.085 57.887 58.200 -0.664 0.000 1.028 148 S CB 0.354 63.328 63.200 -0.376 0.000 0.906 148 S HN 0.679 nan 8.310 nan 0.000 0.528 149 Y N 1.598 121.765 120.300 -0.220 0.000 2.165 149 Y HA -0.221 4.329 4.550 0.000 0.000 0.286 149 Y C 2.817 178.746 175.900 0.049 0.000 1.155 149 Y CA 2.401 60.430 58.100 -0.118 0.000 1.164 149 Y CB -0.337 37.934 38.460 -0.314 0.000 0.978 149 Y HN 0.921 nan 8.280 nan 0.000 0.513 150 Q N 0.075 119.989 119.800 0.189 0.000 2.061 150 Q HA -0.300 4.040 4.340 0.000 0.000 0.204 150 Q C 2.263 178.323 176.000 0.100 0.000 0.984 150 Q CA 2.283 58.164 55.803 0.130 0.000 0.846 150 Q CB -0.214 28.571 28.738 0.078 0.000 0.902 150 Q HN 0.799 nan 8.270 nan 0.000 0.421 151 Q N -1.129 118.702 119.800 0.051 0.000 2.230 151 Q HA -0.026 4.314 4.340 0.000 0.000 0.202 151 Q C 1.875 177.875 176.000 -0.001 0.000 0.963 151 Q CA 0.989 56.804 55.803 0.020 0.000 0.866 151 Q CB -0.244 28.497 28.738 0.005 0.000 0.931 151 Q HN 0.328 nan 8.270 nan 0.000 0.452 152 A N 0.959 123.798 122.820 0.031 0.000 1.902 152 A HA -0.115 4.205 4.320 0.000 0.000 0.217 152 A C 1.786 179.373 177.584 0.005 0.000 1.181 152 A CA 1.104 53.166 52.037 0.042 0.000 0.623 152 A CB -0.845 18.174 19.000 0.032 0.000 0.818 152 A HN 0.405 nan 8.150 nan 0.000 0.443 153 F N -0.739 119.143 119.950 -0.114 0.000 2.102 153 F HA -0.136 4.391 4.527 0.000 0.000 0.298 153 F C 2.114 177.879 175.800 -0.057 0.000 1.105 153 F CA 1.113 59.059 58.000 -0.091 0.000 1.239 153 F CB -0.201 38.734 39.000 -0.108 0.000 0.991 153 F HN 0.120 nan 8.300 nan 0.000 0.474 154 L N 0.277 121.569 121.223 0.116 0.000 2.046 154 L HA -0.199 4.141 4.340 0.000 0.000 0.208 154 L C 2.438 179.267 176.870 -0.067 0.000 1.077 154 L CA 1.686 56.545 54.840 0.031 0.000 0.747 154 L CB -1.135 40.934 42.059 0.016 0.000 0.896 154 L HN 0.079 nan 8.230 nan 0.000 0.432 155 R N -2.020 118.377 120.500 -0.172 0.000 2.115 155 R HA -0.159 4.181 4.340 0.000 0.000 0.226 155 R C 1.806 177.816 176.300 -0.484 0.000 1.100 155 R CA 1.428 57.303 56.100 -0.374 0.000 0.980 155 R CB -0.103 29.858 30.300 -0.566 0.000 0.875 155 R HN 0.374 nan 8.270 nan 0.000 0.445 156 Y N -1.390 118.831 120.300 -0.132 0.000 2.462 156 Y HA 0.239 4.789 4.550 0.000 0.000 0.253 156 Y C 1.305 177.112 175.900 -0.155 0.000 1.095 156 Y CA -0.118 57.884 58.100 -0.165 0.000 1.283 156 Y CB 0.832 39.140 38.460 -0.252 0.000 1.138 156 Y HN -0.048 nan 8.280 nan 0.000 0.522 157 L N -0.820 120.392 121.223 -0.019 0.000 3.039 157 L HA 0.200 4.540 4.340 0.000 0.000 0.269 157 L C -0.018 176.866 176.870 0.024 0.000 1.169 157 L CA 0.142 54.975 54.840 -0.012 0.000 0.986 157 L CB 0.404 42.435 42.059 -0.048 0.000 1.377 157 L HN 0.030 nan 8.230 nan 0.000 0.575 158 E N 1.133 121.341 120.200 0.014 0.000 2.360 158 E HA -0.238 4.113 4.350 0.000 0.000 0.238 158 E C -0.321 176.310 176.600 0.052 0.000 1.186 158 E CA 0.386 56.797 56.400 0.018 0.000 0.719 158 E CB -1.111 28.591 29.700 0.004 0.000 1.236 158 E HN 0.247 nan 8.360 nan 0.000 0.386 159 I N 0.502 121.132 120.570 0.100 0.000 2.656 159 I HA 0.247 4.417 4.170 0.000 0.000 0.292 159 I C -1.319 174.877 176.117 0.132 0.000 1.144 159 I CA -1.070 60.301 61.300 0.118 0.000 1.038 159 I CB 1.926 40.021 38.000 0.159 0.000 1.244 159 I HN -0.050 nan 8.210 nan 0.000 0.420 160 D N 8.893 129.335 120.400 0.070 0.000 2.365 160 D HA 0.355 4.995 4.640 0.000 0.000 0.237 160 D C -1.814 174.479 176.300 -0.011 0.000 1.190 160 D CA -2.236 51.788 54.000 0.039 0.000 0.867 160 D CB 1.686 42.498 40.800 0.020 0.000 1.050 160 D HN 0.346 nan 8.370 nan 0.000 0.491 161 P HA -0.106 nan 4.420 nan 0.000 0.230 161 P C 1.164 178.388 177.300 -0.127 0.000 1.158 161 P CA 0.177 63.127 63.100 -0.250 0.000 0.769 161 P CB 0.543 31.817 31.700 -0.711 0.000 0.807 162 L N -0.003 121.176 121.223 -0.073 0.000 2.558 162 L HA 0.075 4.415 4.340 0.000 0.000 0.225 162 L C 2.007 178.851 176.870 -0.043 0.000 1.128 162 L CA 1.435 56.236 54.840 -0.064 0.000 0.868 162 L CB -0.913 41.111 42.059 -0.058 0.000 1.006 162 L HN 0.140 nan 8.230 nan 0.000 0.454 163 S N -3.117 112.566 115.700 -0.028 0.000 2.617 163 S HA 0.349 4.819 4.470 0.000 0.000 0.278 163 S C 0.952 175.550 174.600 -0.003 0.000 1.082 163 S CA 0.103 58.295 58.200 -0.012 0.000 1.228 163 S CB -0.043 63.154 63.200 -0.005 0.000 1.130 163 S HN 0.083 nan 8.310 nan 0.000 0.621 164 A N 2.801 125.619 122.820 -0.003 0.000 2.587 164 A HA 0.380 4.700 4.320 0.000 0.000 0.235 164 A C 0.221 177.812 177.584 0.012 0.000 1.044 164 A CA 0.592 52.636 52.037 0.012 0.000 0.754 164 A CB -0.550 18.463 19.000 0.022 0.000 0.968 164 A HN 0.722 nan 8.150 nan 0.000 0.509 165 D N 1.521 121.932 120.400 0.018 0.000 2.312 165 D HA 0.245 4.885 4.640 0.000 0.000 0.248 165 D C 1.025 177.339 176.300 0.024 0.000 1.086 165 D CA -0.693 53.318 54.000 0.017 0.000 0.948 165 D CB 0.751 41.560 40.800 0.016 0.000 1.162 165 D HN 0.277 nan 8.370 nan 0.000 0.446 166 K N 0.952 121.365 120.400 0.023 0.000 2.107 166 K HA -0.162 4.158 4.320 0.000 0.000 0.211 166 K C 1.801 178.419 176.600 0.030 0.000 1.049 166 K CA 1.720 58.024 56.287 0.029 0.000 0.927 166 K CB -0.662 31.852 32.500 0.024 0.000 0.714 166 K HN 0.637 nan 8.250 nan 0.000 0.452 167 T N 0.808 115.377 114.554 0.025 0.000 2.737 167 T HA -0.164 4.186 4.350 0.000 0.000 0.265 167 T C 1.953 176.669 174.700 0.028 0.000 1.038 167 T CA 1.476 63.590 62.100 0.023 0.000 1.144 167 T CB -0.085 68.794 68.868 0.018 0.000 0.866 167 T HN 0.380 nan 8.240 nan 0.000 0.434 168 Q N 0.341 120.159 119.800 0.030 0.000 2.050 168 Q HA -0.051 4.289 4.340 0.000 0.000 0.202 168 Q C 2.273 178.302 176.000 0.049 0.000 0.980 168 Q CA 1.263 57.088 55.803 0.035 0.000 0.840 168 Q CB -0.304 28.454 28.738 0.034 0.000 0.898 168 Q HN 0.481 nan 8.270 nan 0.000 0.424 169 L N -0.027 121.231 121.223 0.058 0.000 2.131 169 L HA -0.175 4.165 4.340 0.000 0.000 0.210 169 L C 2.671 179.585 176.870 0.073 0.000 1.092 169 L CA 1.248 56.138 54.840 0.083 0.000 0.759 169 L CB -0.388 41.722 42.059 0.085 0.000 0.903 169 L HN 0.201 nan 8.230 nan 0.000 0.435 170 R N 0.291 120.823 120.500 0.052 0.000 2.189 170 R HA -0.139 4.201 4.340 0.000 0.000 0.223 170 R C 1.999 178.317 176.300 0.030 0.000 1.092 170 R CA 1.009 57.133 56.100 0.039 0.000 0.989 170 R CB 0.086 30.404 30.300 0.030 0.000 0.876 170 R HN 0.450 nan 8.270 nan 0.000 0.457 171 E N -0.658 119.562 120.200 0.033 0.000 2.076 171 E HA -0.102 4.248 4.350 0.000 0.000 0.190 171 E C 1.862 178.478 176.600 0.027 0.000 0.979 171 E CA 1.123 57.538 56.400 0.025 0.000 0.807 171 E CB 0.205 29.920 29.700 0.025 0.000 0.761 171 E HN 0.116 nan 8.360 nan 0.000 0.454 172 V N 1.557 121.497 119.914 0.043 0.000 2.490 172 V HA -0.227 3.893 4.120 0.000 0.000 0.250 172 V C 2.301 178.413 176.094 0.031 0.000 1.061 172 V CA 1.715 64.041 62.300 0.045 0.000 1.064 172 V CB -0.619 31.252 31.823 0.080 0.000 0.670 172 V HN 0.292 nan 8.190 nan 0.000 0.461 173 A N -0.059 122.782 122.820 0.034 0.000 2.015 173 A HA -0.013 4.307 4.320 0.000 0.000 0.219 173 A C 2.378 179.952 177.584 -0.016 0.000 1.163 173 A CA 1.753 53.796 52.037 0.010 0.000 0.646 173 A CB -0.494 18.517 19.000 0.018 0.000 0.806 173 A HN 0.549 nan 8.150 nan 0.000 0.448 174 A N -0.027 122.790 122.820 -0.006 0.000 1.897 174 A HA -0.065 4.255 4.320 0.000 0.000 0.215 174 A C 1.928 179.502 177.584 -0.017 0.000 1.181 174 A CA 1.395 53.424 52.037 -0.013 0.000 0.620 174 A CB -0.365 18.633 19.000 -0.004 0.000 0.821 174 A HN 0.461 nan 8.150 nan 0.000 0.443 175 K N -0.833 119.561 120.400 -0.010 0.000 2.589 175 K HA 0.059 4.379 4.320 0.000 0.000 0.195 175 K C -0.523 176.063 176.600 -0.022 0.000 1.040 175 K CA 0.410 56.690 56.287 -0.011 0.000 0.950 175 K CB -0.391 32.107 32.500 -0.004 0.000 0.781 175 K HN 0.433 nan 8.250 nan 0.000 0.486 176 L N -0.582 120.620 121.223 -0.036 0.000 2.393 176 L HA 0.201 4.541 4.340 0.000 0.000 0.260 176 L C -0.254 176.568 176.870 -0.081 0.000 1.002 176 L CA -0.935 53.870 54.840 -0.059 0.000 0.818 176 L CB 1.939 43.955 42.059 -0.073 0.000 1.369 176 L HN -0.193 nan 8.230 nan 0.000 0.412 177 D N 1.599 121.941 120.400 -0.097 0.000 2.403 177 D HA 0.064 4.705 4.640 0.000 0.000 0.260 177 D C 1.254 177.469 176.300 -0.141 0.000 1.243 177 D CA 0.632 54.573 54.000 -0.098 0.000 0.918 177 D CB -0.005 40.744 40.800 -0.085 0.000 0.939 177 D HN 0.350 nan 8.370 nan 0.000 0.507 178 L N -0.070 121.055 121.223 -0.163 0.000 2.592 178 L HA -0.002 4.339 4.340 0.000 0.000 0.227 178 L C 2.155 178.966 176.870 -0.098 0.000 1.127 178 L CA 0.075 54.802 54.840 -0.188 0.000 0.884 178 L CB -0.181 41.736 42.059 -0.236 0.000 1.065 178 L HN 0.014 nan 8.230 nan 0.000 0.457 179 S N 0.698 116.356 115.700 -0.069 0.000 2.419 179 S HA -0.232 4.238 4.470 0.000 0.000 0.235 179 S C 1.626 176.205 174.600 -0.034 0.000 1.019 179 S CA 1.645 59.822 58.200 -0.038 0.000 0.982 179 S CB -0.845 62.337 63.200 -0.029 0.000 0.789 179 S HN 0.696 nan 8.310 nan 0.000 0.490 180 N N 1.061 119.734 118.700 -0.046 0.000 2.453 180 N HA -0.003 4.737 4.740 0.000 0.000 0.183 180 N C 0.294 175.786 175.510 -0.030 0.000 1.041 180 N CA 0.768 53.797 53.050 -0.035 0.000 0.900 180 N CB -0.113 38.349 38.487 -0.041 0.000 0.961 180 N HN 0.386 nan 8.380 nan 0.000 0.443 187 D N 0.838 121.263 120.400 0.042 0.000 2.295 187 D HA 0.152 4.793 4.640 0.000 0.000 0.248 187 D C 1.298 177.630 176.300 0.054 0.000 1.154 187 D CA -0.022 54.005 54.000 0.045 0.000 0.857 187 D CB 0.881 41.714 40.800 0.055 0.000 1.117 187 D HN -0.092 nan 8.370 nan 0.000 0.468 188 R N 2.777 123.303 120.500 0.044 0.000 2.096 188 R HA -0.181 4.159 4.340 0.000 0.000 0.240 188 R C 0.937 177.275 176.300 0.063 0.000 1.139 188 R CA 1.770 57.897 56.100 0.045 0.000 0.952 188 R CB 0.044 30.359 30.300 0.025 0.000 0.854 188 R HN 0.539 nan 8.270 nan 0.000 0.436 189 D N -0.778 119.661 120.400 0.065 0.000 2.097 189 D HA -0.147 4.493 4.640 0.000 0.000 0.195 189 D C 1.923 178.301 176.300 0.130 0.000 0.989 189 D CA 2.079 56.133 54.000 0.090 0.000 0.827 189 D CB -0.407 40.446 40.800 0.089 0.000 0.966 189 D HN 0.471 nan 8.370 nan 0.000 0.456 190 T N -1.156 113.473 114.554 0.125 0.000 2.833 190 T HA -0.131 4.219 4.350 0.000 0.000 0.269 190 T C 2.051 176.837 174.700 0.143 0.000 1.054 190 T CA 0.559 62.740 62.100 0.135 0.000 1.135 190 T CB -0.388 68.552 68.868 0.118 0.000 0.869 190 T HN -0.007 nan 8.240 nan 0.000 0.466 191 L N 0.417 121.718 121.223 0.130 0.000 2.072 191 L HA 0.269 4.609 4.340 0.000 0.000 0.205 191 L C 2.545 179.536 176.870 0.201 0.000 1.079 191 L CA 1.287 56.210 54.840 0.139 0.000 0.752 191 L CB -0.603 41.519 42.059 0.104 0.000 0.906 191 L HN 0.289 nan 8.230 nan 0.000 0.436 192 L N -0.777 120.568 121.223 0.204 0.000 2.017 192 L HA -0.256 4.084 4.340 0.000 0.000 0.208 192 L C 2.689 179.827 176.870 0.447 0.000 1.073 192 L CA 1.696 56.714 54.840 0.296 0.000 0.745 192 L CB -0.765 41.407 42.059 0.189 0.000 0.894 192 L HN 0.461 nan 8.230 nan 0.000 0.432 193 Q N -0.155 119.848 119.800 0.338 0.000 2.170 193 Q HA -0.238 4.102 4.340 0.000 0.000 0.203 193 Q C 2.219 178.429 176.000 0.351 0.000 0.976 193 Q CA 1.403 57.414 55.803 0.347 0.000 0.858 193 Q CB -0.533 28.326 28.738 0.202 0.000 0.907 193 Q HN 0.403 nan 8.270 nan 0.000 0.433 194 L N 0.701 122.108 121.223 0.305 0.000 2.017 194 L HA -0.139 4.201 4.340 0.000 0.000 0.208 194 L C 2.019 179.124 176.870 0.391 0.000 1.073 194 L CA 1.392 56.433 54.840 0.336 0.000 0.745 194 L CB -0.432 41.762 42.059 0.225 0.000 0.894 194 L HN 0.155 nan 8.230 nan 0.000 0.432 195 L N -1.398 120.020 121.223 0.325 0.000 2.093 195 L HA -0.165 4.176 4.340 0.000 0.000 0.208 195 L C 2.264 179.197 176.870 0.105 0.000 1.085 195 L CA 1.656 56.640 54.840 0.240 0.000 0.755 195 L CB -1.147 41.099 42.059 0.311 0.000 0.904 195 L HN 0.301 nan 8.230 nan 0.000 0.435 196 F N 0.239 120.253 119.950 0.107 0.000 2.075 196 F HA -0.253 4.274 4.527 0.000 0.000 0.297 196 F C 2.460 178.171 175.800 -0.150 0.000 1.113 196 F CA 2.034 59.977 58.000 -0.095 0.000 1.218 196 F CB -0.466 38.625 39.000 0.151 0.000 0.984 196 F HN 0.012 nan 8.300 nan 0.000 0.472 197 T N 0.327 114.962 114.554 0.136 0.000 2.665 197 T HA -0.229 4.121 4.350 0.000 0.000 0.268 197 T C 1.521 175.926 174.700 -0.491 0.000 1.035 197 T CA 2.117 64.111 62.100 -0.177 0.000 1.151 197 T CB -0.560 68.170 68.868 -0.231 0.000 0.862 197 T HN 0.233 nan 8.240 nan 0.000 0.438 198 F N -0.049 119.832 119.950 -0.115 0.000 2.717 198 F HA 0.400 4.927 4.527 0.000 0.000 0.295 198 F C 2.350 178.018 175.800 -0.219 0.000 1.117 198 F CA -0.076 57.839 58.000 -0.141 0.000 1.361 198 F CB -0.156 38.801 39.000 -0.073 0.000 1.112 198 F HN 0.189 nan 8.300 nan 0.000 0.594 199 G N -0.591 108.121 108.800 -0.147 0.000 2.673 199 G HA2 0.089 4.049 3.960 0.000 0.000 0.208 199 G HA3 0.089 4.049 3.960 0.000 0.000 0.208 199 G C 1.373 175.974 174.900 -0.499 0.000 1.128 199 G CA 0.698 45.637 45.100 -0.268 0.000 0.805 199 G HN 0.151 nan 8.290 nan 0.000 0.526 200 V N 0.213 119.666 119.914 -0.770 0.000 2.627 200 V HA 0.057 4.177 4.120 0.000 0.000 0.239 200 V C 2.360 177.838 176.094 -1.028 0.000 1.077 200 V CA 1.012 62.704 62.300 -1.013 0.000 1.103 200 V CB -0.258 30.723 31.823 -1.403 0.000 0.802 200 V HN 0.262 nan 8.190 nan 0.000 0.482 201 E N 0.730 120.289 120.200 -1.068 0.000 2.086 201 E HA -0.235 4.115 4.350 0.000 0.000 0.200 201 E C -0.504 175.762 176.600 -0.557 0.000 1.012 201 E CA 2.033 57.938 56.400 -0.825 0.000 0.812 201 E CB -1.137 28.194 29.700 -0.615 0.000 0.743 201 E HN 0.523 nan 8.360 nan 0.000 0.453 202 P HA -0.067 nan 4.420 nan 0.000 0.231 202 P C 0.401 177.485 177.300 -0.360 0.000 1.158 202 P CA 0.978 63.876 63.100 -0.337 0.000 0.763 202 P CB 0.150 31.695 31.700 -0.258 0.000 0.805 203 N N -0.838 117.530 118.700 -0.553 0.000 2.197 203 N HA 0.128 4.868 4.740 0.000 0.000 0.201 203 N C 0.829 176.030 175.510 -0.514 0.000 1.148 203 N CA 0.105 52.782 53.050 -0.622 0.000 0.883 203 N CB 0.767 38.545 38.487 -1.182 0.000 1.012 203 N HN 0.293 nan 8.380 nan 0.000 0.507 204 I N -3.568 116.737 120.570 -0.442 0.000 2.947 204 I HA 0.641 4.811 4.170 0.000 0.000 0.314 204 I C 1.062 177.145 176.117 -0.057 0.000 1.028 204 I CA -0.845 60.333 61.300 -0.203 0.000 1.077 204 I CB 1.149 39.027 38.000 -0.203 0.000 1.274 204 I HN -0.026 nan 8.210 nan 0.000 0.485 205 G N 2.476 111.321 108.800 0.075 0.000 2.283 205 G HA2 -0.230 3.730 3.960 0.000 0.000 0.280 205 G HA3 -0.230 3.730 3.960 0.000 0.000 0.280 205 G C 0.685 175.694 174.900 0.182 0.000 1.029 205 G CA 0.434 45.652 45.100 0.198 0.000 0.840 205 G HN 0.755 nan 8.290 nan 0.000 0.505 206 K N -0.300 120.160 120.400 0.101 0.000 2.021 206 K HA 0.022 4.342 4.320 0.000 0.000 0.205 206 K C 1.912 178.579 176.600 0.112 0.000 1.047 206 K CA 1.637 57.958 56.287 0.056 0.000 0.943 206 K CB 0.023 32.535 32.500 0.020 0.000 0.725 206 K HN 0.500 nan 8.250 nan 0.000 0.439 207 E N 0.450 120.741 120.200 0.152 0.000 2.489 207 E HA 0.053 4.403 4.350 0.000 0.000 0.204 207 E C -0.436 176.305 176.600 0.235 0.000 1.006 207 E CA 0.027 56.527 56.400 0.166 0.000 0.936 207 E CB 0.586 30.344 29.700 0.098 0.000 1.002 207 E HN 0.255 nan 8.360 nan 0.000 0.488 208 K N -1.613 118.946 120.400 0.266 0.000 2.642 208 K HA 0.403 4.723 4.320 0.000 0.000 0.290 208 K C -3.259 173.312 176.600 -0.049 0.000 1.006 208 K CA -2.101 54.209 56.287 0.039 0.000 0.869 208 K CB 0.906 33.411 32.500 0.009 0.000 1.499 208 K HN -0.332 nan 8.250 nan 0.000 0.403 209 P HA 0.077 nan 4.420 nan 0.000 0.268 209 P C -0.989 176.371 177.300 0.099 0.000 1.205 209 P CA 0.016 63.008 63.100 -0.180 0.000 0.771 209 P CB 0.603 32.142 31.700 -0.267 0.000 0.858 210 T N 3.892 118.546 114.554 0.166 0.000 2.786 210 T HA 0.434 4.784 4.350 0.000 0.000 0.283 210 T C -0.474 174.411 174.700 0.308 0.000 0.992 210 T CA -0.165 62.092 62.100 0.261 0.000 0.954 210 T CB -0.058 68.945 68.868 0.225 0.000 0.934 210 T HN 0.084 nan 8.240 nan 0.000 0.440 211 F N 2.501 122.608 119.950 0.263 0.000 2.411 211 F HA 0.447 4.974 4.527 0.000 0.000 0.355 211 F C 0.289 176.352 175.800 0.438 0.000 1.117 211 F CA -0.716 57.490 58.000 0.344 0.000 1.139 211 F CB 1.060 40.190 39.000 0.215 0.000 1.120 211 F HN 0.187 nan 8.300 nan 0.000 0.493 212 V N 5.791 126.106 119.914 0.670 0.000 2.347 212 V HA 0.289 4.409 4.120 0.000 0.000 0.280 212 V C -0.540 175.974 176.094 0.700 0.000 1.021 212 V CA -0.772 61.862 62.300 0.557 0.000 0.847 212 V CB 0.416 32.554 31.823 0.526 0.000 0.990 212 V HN 0.622 nan 8.190 nan 0.000 0.444 213 Y N 0.987 121.563 120.300 0.460 0.000 2.621 213 Y HA 0.711 5.261 4.550 0.000 0.000 0.334 213 Y C 0.331 176.485 175.900 0.425 0.000 1.074 213 Y CA -1.612 56.758 58.100 0.449 0.000 1.149 213 Y CB 0.784 39.352 38.460 0.180 0.000 1.302 213 Y HN 0.704 nan 8.280 nan 0.000 0.501 214 H N -0.266 119.098 119.070 0.491 0.000 2.904 214 H HA -0.170 4.386 4.556 0.000 0.000 0.333 214 H C -1.174 174.231 175.328 0.129 0.000 1.271 214 H CA -0.077 56.136 56.048 0.275 0.000 1.183 214 H CB -1.145 28.726 29.762 0.183 0.000 1.519 214 H HN 0.482 nan 8.280 nan 0.000 0.441 215 F N 1.400 121.384 119.950 0.058 0.000 2.480 215 F HA 0.131 4.658 4.527 0.000 0.000 0.319 215 F C -1.305 174.266 175.800 -0.381 0.000 1.230 215 F CA -1.607 56.183 58.000 -0.350 0.000 1.285 215 F CB -0.017 38.830 39.000 -0.255 0.000 1.208 215 F HN 0.041 nan 8.300 nan 0.000 0.579 216 P HA 0.045 nan 4.420 nan 0.000 0.272 216 P C -0.292 176.930 177.300 -0.130 0.000 1.223 216 P CA 0.102 63.043 63.100 -0.265 0.000 0.784 216 P CB 0.705 32.217 31.700 -0.314 0.000 0.923 217 A N 2.461 125.222 122.820 -0.098 0.000 1.986 217 A HA -0.205 4.115 4.320 0.000 0.000 0.220 217 A C 2.507 180.048 177.584 -0.071 0.000 1.171 217 A CA 2.272 54.266 52.037 -0.071 0.000 0.640 217 A CB -1.576 17.398 19.000 -0.043 0.000 0.811 217 A HN 0.587 nan 8.150 nan 0.000 0.451 218 S N -0.916 114.744 115.700 -0.067 0.000 2.419 218 S HA -0.135 4.335 4.470 0.000 0.000 0.233 218 S C 1.507 176.079 174.600 -0.048 0.000 1.016 218 S CA 1.390 59.560 58.200 -0.050 0.000 0.974 218 S CB -0.245 62.934 63.200 -0.036 0.000 0.786 218 S HN 0.724 nan 8.310 nan 0.000 0.492 219 Q N -0.133 119.632 119.800 -0.058 0.000 2.225 219 Q HA 0.443 4.783 4.340 0.000 0.000 0.259 219 Q C 1.446 177.375 176.000 -0.119 0.000 0.872 219 Q CA 0.109 55.884 55.803 -0.047 0.000 1.042 219 Q CB 0.513 29.255 28.738 0.007 0.000 1.142 219 Q HN 0.523 nan 8.270 nan 0.000 0.463 220 A N 0.339 123.070 122.820 -0.148 0.000 2.019 220 A HA -0.148 4.172 4.320 0.000 0.000 0.219 220 A C 1.379 178.709 177.584 -0.424 0.000 1.164 220 A CA 1.219 53.109 52.037 -0.245 0.000 0.644 220 A CB -0.162 18.720 19.000 -0.197 0.000 0.805 220 A HN 0.427 nan 8.150 nan 0.000 0.449 221 S N -2.588 112.939 115.700 -0.288 0.000 4.114 221 S HA -0.267 4.203 4.470 0.000 0.000 0.618 221 S C 0.283 174.680 174.600 -0.338 0.000 1.937 221 S CA 1.622 59.661 58.200 -0.269 0.000 4.228 221 S CB -1.489 61.519 63.200 -0.321 0.000 0.216 221 S HN 0.797 nan 8.310 nan 0.000 0.528 222 L N 1.872 122.787 121.223 -0.513 0.000 2.928 222 L HA 0.664 5.005 4.340 0.000 0.000 0.246 222 L C 0.567 177.188 176.870 -0.416 0.000 1.239 222 L CA 0.869 55.545 54.840 -0.274 0.000 1.035 222 L CB -0.080 42.064 42.059 0.141 0.000 1.360 222 L HN 0.646 nan 8.230 nan 0.000 0.529 223 A N -0.551 121.827 122.820 -0.737 0.000 2.295 223 A HA 0.535 4.855 4.320 0.000 0.000 0.318 223 A C 0.040 177.486 177.584 -0.229 0.000 1.134 223 A CA -0.370 51.389 52.037 -0.463 0.000 0.827 223 A CB 0.570 19.227 19.000 -0.571 0.000 1.136 223 A HN 0.295 nan 8.150 nan 0.000 0.493 224 Q N 0.535 120.254 119.800 -0.134 0.000 2.373 224 Q HA 0.404 4.744 4.340 0.000 0.000 0.255 224 Q C -0.864 175.105 176.000 -0.053 0.000 0.980 224 Q CA 0.051 55.776 55.803 -0.129 0.000 0.882 224 Q CB 0.441 29.039 28.738 -0.234 0.000 1.249 224 Q HN 0.654 nan 8.270 nan 0.000 0.438 225 I N 2.153 122.697 120.570 -0.043 0.000 2.396 225 I HA 0.065 4.236 4.170 0.000 0.000 0.292 225 I C 0.389 176.526 176.117 0.035 0.000 0.999 225 I CA -0.258 61.036 61.300 -0.009 0.000 1.310 225 I CB 1.563 39.551 38.000 -0.019 0.000 1.404 225 I HN 0.628 nan 8.210 nan 0.000 0.496 226 S N 3.478 119.207 115.700 0.047 0.000 2.573 226 S HA -0.074 4.396 4.470 0.000 0.000 0.297 226 S C 1.426 176.063 174.600 0.062 0.000 1.280 226 S CA 0.286 58.528 58.200 0.070 0.000 1.061 226 S CB 0.514 63.687 63.200 -0.045 0.000 0.812 226 S HN 0.820 nan 8.310 nan 0.000 0.500 227 T N 1.606 116.217 114.554 0.096 0.000 3.067 227 T HA 0.151 4.501 4.350 0.000 0.000 0.261 227 T C 1.143 175.887 174.700 0.073 0.000 1.110 227 T CA 0.687 62.837 62.100 0.083 0.000 1.113 227 T CB -0.186 68.738 68.868 0.094 0.000 0.917 227 T HN 0.767 nan 8.240 nan 0.000 0.499 228 E N 0.734 120.975 120.200 0.067 0.000 2.340 228 E HA 0.099 4.449 4.350 0.000 0.000 0.194 228 E C -0.143 176.461 176.600 0.006 0.000 0.996 228 E CA 0.246 56.676 56.400 0.050 0.000 0.869 228 E CB 0.355 30.097 29.700 0.070 0.000 0.835 228 E HN 0.363 nan 8.360 nan 0.000 0.493 229 D N -0.357 120.015 120.400 -0.046 0.000 2.365 229 D HA 0.025 4.665 4.640 0.000 0.000 0.235 229 D C 0.159 176.338 176.300 -0.201 0.000 1.368 229 D CA -0.425 53.476 54.000 -0.165 0.000 1.001 229 D CB 0.426 41.106 40.800 -0.201 0.000 1.364 229 D HN 0.088 nan 8.370 nan 0.000 0.577 230 H N 2.006 121.053 119.070 -0.039 0.000 2.543 230 H HA 0.064 4.620 4.556 0.000 0.000 0.286 230 H C 1.086 176.382 175.328 -0.053 0.000 1.037 230 H CA 1.105 57.129 56.048 -0.041 0.000 1.250 230 H CB 0.041 29.785 29.762 -0.031 0.000 1.373 230 H HN 0.173 nan 8.280 nan 0.000 0.580 231 R N 0.295 120.556 120.500 -0.399 0.000 2.275 231 R HA 0.237 4.577 4.340 0.000 0.000 0.199 231 R C -0.172 176.033 176.300 -0.158 0.000 0.989 231 R CA 0.347 56.316 56.100 -0.218 0.000 1.016 231 R CB 0.662 30.799 30.300 -0.272 0.000 0.918 231 R HN 0.233 nan 8.270 nan 0.000 0.473 232 V N 0.284 120.095 119.914 -0.173 0.000 2.769 232 V HA 0.700 4.820 4.120 0.000 0.000 0.312 232 V C -1.055 174.994 176.094 -0.075 0.000 1.061 232 V CA -0.907 61.304 62.300 -0.148 0.000 0.931 232 V CB 1.837 33.501 31.823 -0.264 0.000 1.010 232 V HN 0.175 nan 8.190 nan 0.000 0.433 233 A N 3.638 126.466 122.820 0.014 0.000 2.306 233 A HA 0.654 4.974 4.320 0.000 0.000 0.330 233 A C 0.000 177.725 177.584 0.234 0.000 1.146 233 A CA -0.595 51.478 52.037 0.059 0.000 0.827 233 A CB 0.718 19.706 19.000 -0.020 0.000 1.178 233 A HN 0.851 nan 8.150 nan 0.000 0.490 234 E N 1.046 121.379 120.200 0.222 0.000 2.148 234 E HA 0.126 4.476 4.350 0.000 0.000 0.308 234 E C -0.062 176.722 176.600 0.307 0.000 1.278 234 E CA 0.072 56.669 56.400 0.329 0.000 1.368 234 E CB -0.011 29.881 29.700 0.321 0.000 1.229 234 E HN 0.447 nan 8.360 nan 0.000 0.494 235 R N 2.311 123.016 120.500 0.343 0.000 2.750 235 R HA 0.484 4.824 4.340 0.000 0.000 0.281 235 R C -1.349 175.226 176.300 0.459 0.000 0.972 235 R CA -0.627 55.661 56.100 0.313 0.000 0.912 235 R CB 1.030 31.372 30.300 0.070 0.000 1.187 235 R HN 0.149 nan 8.270 nan 0.000 0.464 236 F N -0.263 119.852 119.950 0.275 0.000 2.613 236 F HA 0.633 5.160 4.527 0.000 0.000 0.310 236 F C -1.312 174.617 175.800 0.214 0.000 1.085 236 F CA -0.890 57.338 58.000 0.379 0.000 0.945 236 F CB 1.860 41.088 39.000 0.380 0.000 1.298 236 F HN 0.453 nan 8.300 nan 0.000 0.455 237 E N 1.220 121.700 120.200 0.467 0.000 2.343 237 E HA 0.605 4.955 4.350 0.000 0.000 0.270 237 E C -1.800 174.920 176.600 0.199 0.000 0.895 237 E CA -1.367 55.118 56.400 0.141 0.000 0.767 237 E CB 3.305 33.115 29.700 0.184 0.000 1.248 237 E HN 0.669 nan 8.360 nan 0.000 0.440 238 V N 2.971 122.773 119.914 -0.188 0.000 2.540 238 V HA 0.559 4.679 4.120 0.000 0.000 0.302 238 V C -1.906 173.972 176.094 -0.360 0.000 1.035 238 V CA -0.319 61.781 62.300 -0.333 0.000 0.873 238 V CB 0.790 32.112 31.823 -0.836 0.000 0.992 238 V HN 0.587 nan 8.190 nan 0.000 0.428 239 Y N 5.514 125.789 120.300 -0.041 0.000 2.485 239 Y HA 0.678 5.228 4.550 0.000 0.000 0.345 239 Y C -0.713 175.245 175.900 0.097 0.000 0.998 239 Y CA -0.750 57.360 58.100 0.017 0.000 1.059 239 Y CB 2.159 40.641 38.460 0.036 0.000 1.234 239 Y HN 0.733 nan 8.280 nan 0.000 0.461 240 Y N 2.160 122.489 120.300 0.048 0.000 2.390 240 Y HA 0.271 4.822 4.550 0.000 0.000 0.324 240 Y C -0.417 175.470 175.900 -0.022 0.000 1.151 240 Y CA -1.574 56.531 58.100 0.008 0.000 1.053 240 Y CB 1.172 39.623 38.460 -0.016 0.000 1.277 240 Y HN 0.725 nan 8.280 nan 0.000 0.432 241 K N 4.182 124.418 120.400 -0.272 0.000 3.035 241 K HA -0.246 4.074 4.320 0.000 0.000 0.262 241 K C 0.743 177.221 176.600 -0.202 0.000 1.024 241 K CA 1.140 57.222 56.287 -0.342 0.000 0.748 241 K CB -1.633 30.533 32.500 -0.557 0.000 1.247 241 K HN 1.318 nan 8.250 nan 0.000 0.482 242 G N -0.689 108.036 108.800 -0.124 0.000 2.159 242 G HA2 -0.298 3.662 3.960 0.000 0.000 0.256 242 G HA3 -0.298 3.662 3.960 0.000 0.000 0.256 242 G C 0.026 174.817 174.900 -0.182 0.000 0.977 242 G CA 0.413 45.429 45.100 -0.140 0.000 0.652 242 G HN 0.270 nan 8.290 nan 0.000 0.531 243 I N 0.593 121.069 120.570 -0.156 0.000 2.441 243 I HA 0.397 4.567 4.170 0.000 0.000 0.295 243 I C 0.325 176.367 176.117 -0.125 0.000 0.994 243 I CA -1.136 60.019 61.300 -0.243 0.000 1.144 243 I CB 1.969 39.785 38.000 -0.306 0.000 1.314 243 I HN 0.183 nan 8.210 nan 0.000 0.445 244 E N 5.694 125.771 120.200 -0.205 0.000 2.129 244 E HA 0.187 4.537 4.350 0.000 0.000 0.283 244 E C 0.124 176.507 176.600 -0.362 0.000 1.080 244 E CA 0.015 56.137 56.400 -0.465 0.000 0.867 244 E CB 0.654 30.126 29.700 -0.379 0.000 1.056 244 E HN 0.656 nan 8.360 nan 0.000 0.404 245 L N 3.353 124.365 121.223 -0.352 0.000 2.253 245 L HA 0.314 4.655 4.340 0.000 0.000 0.205 245 L C 0.697 177.446 176.870 -0.203 0.000 1.078 245 L CA 0.449 55.159 54.840 -0.216 0.000 0.805 245 L CB 0.281 42.257 42.059 -0.137 0.000 0.963 245 L HN 0.526 nan 8.230 nan 0.000 0.459 246 A N -0.664 121.995 122.820 -0.269 0.000 2.599 246 A HA 0.639 4.959 4.320 0.000 0.000 0.290 246 A C -1.656 175.728 177.584 -0.334 0.000 1.101 246 A CA -0.453 51.439 52.037 -0.240 0.000 0.674 246 A CB 1.526 20.438 19.000 -0.146 0.000 1.277 246 A HN 0.050 nan 8.150 nan 0.000 0.419 247 N N -0.785 117.660 118.700 -0.425 0.000 2.425 247 N HA 0.628 5.368 4.740 0.000 0.000 0.289 247 N C -0.618 174.365 175.510 -0.879 0.000 1.074 247 N CA 0.546 53.251 53.050 -0.574 0.000 0.905 247 N CB 2.031 40.281 38.487 -0.395 0.000 1.586 247 N HN 1.264 nan 8.380 nan 0.000 0.490 248 G N 1.330 109.331 108.800 -1.332 0.000 2.672 248 G HA2 0.766 4.726 3.960 0.000 0.000 0.292 248 G HA3 0.766 4.726 3.960 0.000 0.000 0.292 248 G C -1.541 172.912 174.900 -0.745 0.000 1.375 248 G CA -0.634 43.677 45.100 -1.315 0.000 0.890 248 G HN 0.387 nan 8.290 nan 0.000 0.476 249 F N -1.115 118.688 119.950 -0.244 0.000 2.613 249 F HA 0.430 4.957 4.527 0.000 0.000 0.314 249 F C 0.006 175.891 175.800 0.142 0.000 1.075 249 F CA -1.311 56.678 58.000 -0.018 0.000 0.945 249 F CB 2.434 41.425 39.000 -0.014 0.000 1.310 249 F HN 0.531 nan 8.300 nan 0.000 0.467 250 H N 2.040 121.284 119.070 0.289 0.000 2.723 250 H HA 0.147 4.703 4.556 0.000 0.000 0.294 250 H C -0.592 174.857 175.328 0.202 0.000 1.079 250 H CA -0.924 55.244 56.048 0.199 0.000 1.411 250 H CB 0.727 30.580 29.762 0.150 0.000 1.439 250 H HN 0.491 nan 8.280 nan 0.000 0.474 251 E N 4.123 124.488 120.200 0.275 0.000 2.414 251 E HA -0.050 4.300 4.350 0.000 0.000 0.263 251 E C -0.153 176.420 176.600 -0.045 0.000 1.000 251 E CA -0.434 56.062 56.400 0.160 0.000 0.914 251 E CB 1.224 31.052 29.700 0.213 0.000 0.948 251 E HN 0.447 nan 8.360 nan 0.000 0.444 252 L N 3.191 124.382 121.223 -0.053 0.000 2.360 252 L HA 0.053 4.393 4.340 0.000 0.000 0.276 252 L C 1.113 177.922 176.870 -0.100 0.000 1.121 252 L CA 0.582 55.349 54.840 -0.123 0.000 0.845 252 L CB 0.606 42.571 42.059 -0.157 0.000 1.143 252 L HN 0.591 nan 8.230 nan 0.000 0.452 253 T N -0.782 113.711 114.554 -0.102 0.000 3.023 253 T HA 0.154 4.504 4.350 0.000 0.000 0.253 253 T C 0.386 175.035 174.700 -0.085 0.000 1.038 253 T CA -0.024 62.029 62.100 -0.078 0.000 0.962 253 T CB -0.316 68.521 68.868 -0.051 0.000 1.018 253 T HN 0.576 nan 8.240 nan 0.000 0.521 254 D N 1.496 121.836 120.400 -0.100 0.000 2.338 254 D HA 0.556 5.196 4.640 0.000 0.000 0.255 254 D C 1.370 177.598 176.300 -0.121 0.000 1.237 254 D CA 0.054 53.997 54.000 -0.096 0.000 0.883 254 D CB 1.109 41.854 40.800 -0.092 0.000 1.087 254 D HN 0.179 nan 8.370 nan 0.000 0.485 255 A N 5.052 127.811 122.820 -0.102 0.000 1.933 255 A HA -0.196 4.124 4.320 0.000 0.000 0.218 255 A C 2.133 179.645 177.584 -0.121 0.000 1.175 255 A CA 1.166 53.136 52.037 -0.112 0.000 0.628 255 A CB -0.226 18.729 19.000 -0.076 0.000 0.814 255 A HN 0.681 nan 8.150 nan 0.000 0.444 256 R N -0.866 119.575 120.500 -0.097 0.000 2.073 256 R HA -0.155 4.185 4.340 0.000 0.000 0.234 256 R C 2.308 178.535 176.300 -0.121 0.000 1.134 256 R CA 1.593 57.639 56.100 -0.090 0.000 0.952 256 R CB -0.286 29.973 30.300 -0.067 0.000 0.850 256 R HN 0.631 nan 8.270 nan 0.000 0.433 257 E N 0.849 120.968 120.200 -0.135 0.000 2.077 257 E HA -0.243 4.107 4.350 0.000 0.000 0.193 257 E C 1.977 178.428 176.600 -0.249 0.000 0.989 257 E CA 1.455 57.758 56.400 -0.161 0.000 0.800 257 E CB -0.036 29.576 29.700 -0.146 0.000 0.746 257 E HN 0.099 nan 8.360 nan 0.000 0.452 258 Q N 0.592 120.204 119.800 -0.314 0.000 2.020 258 Q HA -0.214 4.126 4.340 0.000 0.000 0.202 258 Q C 2.191 177.773 176.000 -0.697 0.000 0.982 258 Q CA 2.410 57.875 55.803 -0.564 0.000 0.838 258 Q CB -0.466 27.954 28.738 -0.530 0.000 0.899 258 Q HN 0.496 nan 8.270 nan 0.000 0.423 259 Q N -1.023 118.559 119.800 -0.363 0.000 2.096 259 Q HA -0.227 4.113 4.340 0.000 0.000 0.204 259 Q C 1.985 177.918 176.000 -0.112 0.000 0.982 259 Q CA 1.614 57.322 55.803 -0.159 0.000 0.850 259 Q CB -0.018 28.688 28.738 -0.052 0.000 0.901 259 Q HN 0.371 nan 8.270 nan 0.000 0.422 260 Q N 0.169 119.888 119.800 -0.135 0.000 2.124 260 Q HA -0.132 4.208 4.340 0.000 0.000 0.202 260 Q C 2.046 177.993 176.000 -0.089 0.000 0.977 260 Q CA 1.347 57.098 55.803 -0.086 0.000 0.850 260 Q CB -0.151 28.535 28.738 -0.086 0.000 0.901 260 Q HN 0.441 nan 8.270 nan 0.000 0.429 261 R N -0.523 119.870 120.500 -0.178 0.000 2.092 261 R HA -0.074 4.266 4.340 0.000 0.000 0.231 261 R C 2.206 178.502 176.300 -0.006 0.000 1.119 261 R CA 0.912 56.924 56.100 -0.147 0.000 0.970 261 R CB -0.241 29.905 30.300 -0.256 0.000 0.864 261 R HN 0.186 nan 8.270 nan 0.000 0.440 262 F N 1.545 121.464 119.950 -0.052 0.000 2.171 262 F HA -0.121 4.406 4.527 0.000 0.000 0.300 262 F C 2.179 177.954 175.800 -0.040 0.000 1.090 262 F CA 0.960 58.937 58.000 -0.040 0.000 1.293 262 F CB -0.723 38.255 39.000 -0.037 0.000 1.013 262 F HN 0.058 nan 8.300 nan 0.000 0.486 263 E N -0.188 120.099 120.200 0.146 0.000 2.077 263 E HA -0.229 4.122 4.350 0.000 0.000 0.193 263 E C 2.133 178.753 176.600 0.034 0.000 0.989 263 E CA 1.243 57.683 56.400 0.067 0.000 0.800 263 E CB -0.261 29.459 29.700 0.034 0.000 0.746 263 E HN 0.539 nan 8.360 nan 0.000 0.452 264 Q N 0.556 120.369 119.800 0.021 0.000 2.170 264 Q HA -0.179 4.161 4.340 0.000 0.000 0.203 264 Q C 1.603 177.602 176.000 -0.002 0.000 0.976 264 Q CA 1.058 56.860 55.803 -0.001 0.000 0.858 264 Q CB -0.018 28.710 28.738 -0.017 0.000 0.907 264 Q HN 0.253 nan 8.270 nan 0.000 0.433 265 D N 0.645 121.059 120.400 0.023 0.000 2.097 265 D HA -0.126 4.514 4.640 0.000 0.000 0.195 265 D C 1.619 177.896 176.300 -0.037 0.000 0.989 265 D CA 0.905 54.903 54.000 -0.002 0.000 0.827 265 D CB -0.278 40.548 40.800 0.043 0.000 0.966 265 D HN 0.167 nan 8.370 nan 0.000 0.456 266 N N 0.668 119.354 118.700 -0.023 0.000 2.120 266 N HA -0.120 4.620 4.740 0.000 0.000 0.188 266 N C 1.801 177.287 175.510 -0.041 0.000 1.024 266 N CA 0.412 53.432 53.050 -0.050 0.000 0.852 266 N CB -0.197 38.273 38.487 -0.030 0.000 1.003 266 N HN 0.210 nan 8.380 nan 0.000 0.424 267 R N 1.471 121.958 120.500 -0.022 0.000 2.096 267 R HA -0.119 4.221 4.340 0.000 0.000 0.240 267 R C 1.823 178.107 176.300 -0.027 0.000 1.139 267 R CA 1.548 57.637 56.100 -0.019 0.000 0.952 267 R CB 0.042 30.334 30.300 -0.013 0.000 0.854 267 R HN 0.210 nan 8.270 nan 0.000 0.436 268 K N -0.180 120.201 120.400 -0.033 0.000 2.002 268 K HA -0.147 4.173 4.320 0.000 0.000 0.209 268 K C 2.330 178.902 176.600 -0.047 0.000 1.048 268 K CA 1.540 57.804 56.287 -0.037 0.000 0.930 268 K CB -0.214 32.259 32.500 -0.045 0.000 0.714 268 K HN 0.169 nan 8.250 nan 0.000 0.438 269 R N 0.542 120.999 120.500 -0.071 0.000 2.112 269 R HA -0.201 4.140 4.340 0.000 0.000 0.242 269 R C 2.401 178.664 176.300 -0.062 0.000 1.137 269 R CA 1.765 57.811 56.100 -0.090 0.000 0.944 269 R CB -0.509 29.701 30.300 -0.151 0.000 0.857 269 R HN 0.258 nan 8.270 nan 0.000 0.435 270 A N 0.678 123.467 122.820 -0.052 0.000 1.933 270 A HA -0.098 4.222 4.320 0.000 0.000 0.218 270 A C 2.284 179.856 177.584 -0.021 0.000 1.175 270 A CA 1.637 53.654 52.037 -0.032 0.000 0.628 270 A CB -0.588 18.398 19.000 -0.025 0.000 0.814 270 A HN 0.449 nan 8.150 nan 0.000 0.444 271 A N -0.998 121.810 122.820 -0.020 0.000 2.067 271 A HA 0.092 4.412 4.320 0.000 0.000 0.219 271 A C 1.691 179.270 177.584 -0.008 0.000 1.158 271 A CA 1.587 53.617 52.037 -0.012 0.000 0.661 271 A CB -0.253 18.741 19.000 -0.010 0.000 0.801 271 A HN 0.502 nan 8.150 nan 0.000 0.452 272 R N -1.204 119.288 120.500 -0.013 0.000 2.740 272 R HA 0.533 4.873 4.340 0.000 0.000 0.223 272 R C 0.866 177.160 176.300 -0.009 0.000 1.362 272 R CA 0.023 56.119 56.100 -0.007 0.000 1.069 272 R CB 0.026 30.320 30.300 -0.009 0.000 1.739 272 R HN -0.001 nan 8.270 nan 0.000 0.533 273 G N 0.638 109.435 108.800 -0.004 0.000 3.702 273 G HA2 0.257 4.217 3.960 0.000 0.000 0.288 273 G HA3 0.257 4.217 3.960 0.000 0.000 0.288 273 G C -0.415 174.480 174.900 -0.009 0.000 1.193 273 G CA -0.303 44.795 45.100 -0.003 0.000 0.952 273 G HN 0.241 nan 8.290 nan 0.000 0.544 274 L N 1.607 122.814 121.223 -0.028 0.000 2.325 274 L HA 0.386 4.726 4.340 0.000 0.000 0.279 274 L C -1.738 175.086 176.870 -0.075 0.000 1.054 274 L CA -2.149 52.662 54.840 -0.049 0.000 0.804 274 L CB 1.683 43.696 42.059 -0.077 0.000 1.200 274 L HN 0.005 nan 8.230 nan 0.000 0.436 275 P HA 0.026 nan 4.420 nan 0.000 0.268 275 P C -1.167 176.010 177.300 -0.204 0.000 1.205 275 P CA -0.181 62.892 63.100 -0.045 0.000 0.771 275 P CB 0.686 32.441 31.700 0.092 0.000 0.858 276 Q N 1.561 121.302 119.800 -0.097 0.000 2.293 276 Q HA 0.221 4.561 4.340 0.000 0.000 0.251 276 Q C -0.156 175.827 176.000 -0.028 0.000 0.930 276 Q CA -0.149 55.575 55.803 -0.132 0.000 0.893 276 Q CB 0.660 29.372 28.738 -0.044 0.000 1.215 276 Q HN 0.583 nan 8.270 nan 0.000 0.425 277 H N 1.823 120.834 119.070 -0.099 0.000 2.469 277 H HA 0.315 4.871 4.556 0.000 0.000 0.342 277 H C -2.191 173.033 175.328 -0.174 0.000 1.115 277 H CA -2.471 53.457 56.048 -0.200 0.000 1.204 277 H CB 1.357 30.893 29.762 -0.376 0.000 1.492 277 H HN 0.398 nan 8.280 nan 0.000 0.499 278 P HA -0.006 nan 4.420 nan 0.000 0.269 278 P C -0.203 177.035 177.300 -0.103 0.000 1.209 278 P CA 0.132 63.215 63.100 -0.028 0.000 0.776 278 P CB 0.760 32.471 31.700 0.019 0.000 0.876 279 I N 2.256 122.782 120.570 -0.073 0.000 2.496 279 I HA 0.030 4.200 4.170 0.000 0.000 0.285 279 I C 0.997 177.062 176.117 -0.086 0.000 1.080 279 I CA -0.111 61.119 61.300 -0.118 0.000 1.404 279 I CB 0.306 38.307 38.000 0.003 0.000 1.403 279 I HN 0.284 nan 8.210 nan 0.000 0.539 280 D N 6.789 127.113 120.400 -0.126 0.000 2.357 280 D HA -0.043 4.597 4.640 0.000 0.000 0.265 280 D C 0.970 177.258 176.300 -0.019 0.000 1.334 280 D CA 0.101 54.075 54.000 -0.044 0.000 0.984 280 D CB 0.875 41.698 40.800 0.037 0.000 1.077 280 D HN 0.393 nan 8.370 nan 0.000 0.514 281 Q N 2.900 122.700 119.800 0.000 0.000 2.224 281 Q HA -0.119 4.221 4.340 0.000 0.000 0.203 281 Q C 1.368 177.368 176.000 -0.001 0.000 0.970 281 Q CA 0.967 56.775 55.803 0.009 0.000 0.865 281 Q CB -0.213 28.535 28.738 0.016 0.000 0.922 281 Q HN 0.634 nan 8.270 nan 0.000 0.445 282 N N 0.266 118.965 118.700 -0.002 0.000 2.120 282 N HA -0.161 4.579 4.740 0.000 0.000 0.188 282 N C 1.678 177.166 175.510 -0.036 0.000 1.024 282 N CA 0.754 53.799 53.050 -0.007 0.000 0.852 282 N CB -0.113 38.379 38.487 0.008 0.000 1.003 282 N HN 0.071 nan 8.380 nan 0.000 0.424 283 L N 1.002 122.184 121.223 -0.069 0.000 2.046 283 L HA -0.093 4.247 4.340 0.000 0.000 0.208 283 L C 1.688 178.507 176.870 -0.086 0.000 1.077 283 L CA 1.472 56.234 54.840 -0.129 0.000 0.747 283 L CB -0.436 41.445 42.059 -0.296 0.000 0.896 283 L HN 0.159 nan 8.230 nan 0.000 0.432 284 I N -0.167 120.379 120.570 -0.040 0.000 2.179 284 I HA -0.200 3.970 4.170 0.000 0.000 0.242 284 I C 2.534 178.631 176.117 -0.033 0.000 1.088 284 I CA 1.144 62.428 61.300 -0.027 0.000 1.357 284 I CB -1.480 36.527 38.000 0.011 0.000 1.051 284 I HN 0.336 nan 8.210 nan 0.000 0.409 285 E N 0.984 121.171 120.200 -0.022 0.000 2.118 285 E HA -0.168 4.182 4.350 0.000 0.000 0.195 285 E C 2.307 178.893 176.600 -0.025 0.000 0.992 285 E CA 1.466 57.855 56.400 -0.018 0.000 0.804 285 E CB -0.268 29.427 29.700 -0.008 0.000 0.741 285 E HN 0.483 nan 8.360 nan 0.000 0.458 286 A N 1.126 123.926 122.820 -0.033 0.000 1.898 286 A HA -0.109 4.212 4.320 0.000 0.000 0.216 286 A C 2.389 179.946 177.584 -0.044 0.000 1.181 286 A CA 0.961 52.976 52.037 -0.036 0.000 0.620 286 A CB -0.682 18.291 19.000 -0.045 0.000 0.819 286 A HN 0.189 nan 8.150 nan 0.000 0.442 287 L N -0.766 120.422 121.223 -0.059 0.000 2.131 287 L HA -0.209 4.131 4.340 0.000 0.000 0.210 287 L C 2.526 179.366 176.870 -0.050 0.000 1.092 287 L CA 1.562 56.363 54.840 -0.065 0.000 0.759 287 L CB -0.434 41.571 42.059 -0.089 0.000 0.903 287 L HN 0.397 nan 8.230 nan 0.000 0.435 288 K N -0.409 119.966 120.400 -0.041 0.000 2.057 288 K HA -0.115 4.205 4.320 0.000 0.000 0.206 288 K C 2.041 178.627 176.600 -0.023 0.000 1.050 288 K CA 1.014 57.282 56.287 -0.032 0.000 0.935 288 K CB -0.158 32.327 32.500 -0.025 0.000 0.715 288 K HN 0.086 nan 8.250 nan 0.000 0.439 289 V N 0.333 120.235 119.914 -0.021 0.000 2.490 289 V HA -0.104 4.016 4.120 0.000 0.000 0.250 289 V C 0.883 176.969 176.094 -0.013 0.000 1.061 289 V CA 1.393 63.685 62.300 -0.014 0.000 1.064 289 V CB -0.502 31.314 31.823 -0.011 0.000 0.670 289 V HN 0.633 nan 8.190 nan 0.000 0.461 290 G N 0.259 109.047 108.800 -0.020 0.000 3.220 290 G HA2 -0.080 3.880 3.960 0.000 0.000 0.636 290 G HA3 -0.080 3.880 3.960 0.000 0.000 0.636 290 G C -0.820 174.069 174.900 -0.018 0.000 1.226 290 G CA -0.200 44.890 45.100 -0.016 0.000 1.177 290 G HN 0.200 nan 8.290 nan 0.000 0.527 291 M N 5.355 124.939 119.600 -0.026 0.000 2.157 291 M HA 0.518 4.998 4.480 0.000 0.000 0.354 291 M C -1.619 174.673 176.300 -0.015 0.000 1.170 291 M CA -2.033 53.250 55.300 -0.029 0.000 1.060 291 M CB 1.267 33.839 32.600 -0.046 0.000 1.615 291 M HN 0.384 nan 8.290 nan 0.000 0.460 292 P HA 0.005 nan 4.420 nan 0.000 0.268 292 P C -1.218 176.080 177.300 -0.004 0.000 1.208 292 P CA 0.116 63.207 63.100 -0.015 0.000 0.777 292 P CB 0.277 31.944 31.700 -0.055 0.000 0.875 293 D N 0.830 121.247 120.400 0.027 0.000 2.458 293 D HA 0.198 4.838 4.640 0.000 0.000 0.243 293 D C -0.101 176.262 176.300 0.105 0.000 1.146 293 D CA 0.373 54.431 54.000 0.096 0.000 0.877 293 D CB 0.042 40.944 40.800 0.172 0.000 1.176 293 D HN 0.596 nan 8.370 nan 0.000 0.461 294 C N 0.447 119.864 119.300 0.194 0.000 3.295 294 C HA 0.820 5.280 4.460 0.000 0.000 0.341 294 C C -0.953 174.236 174.990 0.332 0.000 1.418 294 C CA -0.932 58.216 59.018 0.217 0.000 1.240 294 C CB 1.196 29.028 27.740 0.153 0.000 1.562 294 C HN 0.479 nan 8.230 nan 0.000 0.457 295 S N -0.534 115.322 115.700 0.259 0.000 2.526 295 S HA 0.933 5.403 4.470 0.000 0.000 0.293 295 S C -0.102 174.510 174.600 0.020 0.000 1.092 295 S CA 0.082 58.414 58.200 0.220 0.000 0.980 295 S CB 1.805 65.127 63.200 0.204 0.000 1.048 295 S HN 1.547 nan 8.310 nan 0.000 0.483 296 G N 0.152 108.859 108.800 -0.155 0.000 2.642 296 G HA2 0.776 4.736 3.960 0.000 0.000 0.293 296 G HA3 0.776 4.736 3.960 0.000 0.000 0.293 296 G C -1.750 172.679 174.900 -0.785 0.000 1.341 296 G CA -0.777 43.875 45.100 -0.747 0.000 0.916 296 G HN 0.764 nan 8.290 nan 0.000 0.474 297 V N -0.714 118.577 119.914 -1.040 0.000 3.048 297 V HA 0.854 4.974 4.120 0.000 0.000 0.303 297 V C -1.106 174.562 176.094 -0.709 0.000 1.214 297 V CA -0.234 61.538 62.300 -0.881 0.000 0.984 297 V CB 1.949 33.285 31.823 -0.813 0.000 1.054 297 V HN 1.775 nan 8.190 nan 0.000 0.430 298 A N 5.952 128.482 122.820 -0.483 0.000 2.330 298 A HA 0.895 5.215 4.320 0.000 0.000 0.313 298 A C -1.297 176.208 177.584 -0.132 0.000 1.124 298 A CA -0.521 51.383 52.037 -0.222 0.000 0.774 298 A CB 1.422 20.324 19.000 -0.162 0.000 1.198 298 A HN 1.419 nan 8.150 nan 0.000 0.465 299 L N 2.489 123.727 121.223 0.024 0.000 2.365 299 L HA 0.817 5.157 4.340 0.000 0.000 0.273 299 L C 0.417 177.341 176.870 0.090 0.000 1.000 299 L CA -0.637 54.235 54.840 0.052 0.000 0.819 299 L CB 1.994 44.150 42.059 0.161 0.000 1.284 299 L HN 0.767 nan 8.230 nan 0.000 0.418 300 G N 3.339 112.161 108.800 0.038 0.000 2.394 300 G HA2 0.344 4.304 3.960 0.000 0.000 0.298 300 G HA3 0.344 4.304 3.960 0.000 0.000 0.298 300 G C 0.709 175.652 174.900 0.071 0.000 1.087 300 G CA -0.402 44.742 45.100 0.073 0.000 1.035 300 G HN 0.576 nan 8.290 nan 0.000 0.420 301 V N 2.672 122.654 119.914 0.114 0.000 2.407 301 V HA -0.174 3.946 4.120 0.000 0.000 0.248 301 V C 2.398 178.528 176.094 0.061 0.000 1.055 301 V CA 2.039 64.388 62.300 0.082 0.000 1.049 301 V CB -0.259 31.614 31.823 0.084 0.000 0.662 301 V HN 0.659 nan 8.190 nan 0.000 0.455 302 D N -0.071 120.374 120.400 0.076 0.000 2.117 302 D HA -0.185 4.455 4.640 0.000 0.000 0.197 302 D C 2.336 178.653 176.300 0.028 0.000 0.987 302 D CA 1.227 55.258 54.000 0.052 0.000 0.829 302 D CB -0.167 40.674 40.800 0.069 0.000 0.961 302 D HN 0.433 nan 8.370 nan 0.000 0.460 303 R N 0.136 120.640 120.500 0.007 0.000 2.092 303 R HA -0.072 4.268 4.340 0.000 0.000 0.231 303 R C 2.408 178.710 176.300 0.003 0.000 1.119 303 R CA 0.356 56.450 56.100 -0.010 0.000 0.970 303 R CB -0.316 29.941 30.300 -0.072 0.000 0.864 303 R HN 0.112 nan 8.270 nan 0.000 0.440 304 L N 0.635 121.866 121.223 0.013 0.000 2.056 304 L HA -0.129 4.211 4.340 0.000 0.000 0.207 304 L C 2.029 178.914 176.870 0.025 0.000 1.078 304 L CA 1.501 56.355 54.840 0.024 0.000 0.749 304 L CB -0.186 41.888 42.059 0.026 0.000 0.901 304 L HN -0.108 nan 8.230 nan 0.000 0.433 305 V N -0.442 119.486 119.914 0.023 0.000 2.358 305 V HA -0.330 3.790 4.120 0.000 0.000 0.246 305 V C 2.566 178.669 176.094 0.015 0.000 1.047 305 V CA 2.102 64.412 62.300 0.018 0.000 1.035 305 V CB -0.547 31.287 31.823 0.017 0.000 0.658 305 V HN 0.585 nan 8.190 nan 0.000 0.452 306 M N -0.654 118.957 119.600 0.018 0.000 2.080 306 M HA -0.215 4.265 4.480 0.000 0.000 0.260 306 M C 2.149 178.457 176.300 0.014 0.000 1.068 306 M CA 2.069 57.381 55.300 0.020 0.000 1.109 306 M CB -0.188 32.438 32.600 0.043 0.000 1.342 306 M HN 0.268 nan 8.290 nan 0.000 0.405 307 L N -0.060 121.170 121.223 0.012 0.000 2.017 307 L HA -0.180 4.160 4.340 0.000 0.000 0.208 307 L C 2.766 179.643 176.870 0.013 0.000 1.073 307 L CA 1.338 56.178 54.840 -0.001 0.000 0.745 307 L CB -0.996 41.072 42.059 0.015 0.000 0.894 307 L HN 0.422 nan 8.230 nan 0.000 0.432 308 A N -0.133 122.703 122.820 0.027 0.000 1.940 308 A HA -0.163 4.157 4.320 0.000 0.000 0.219 308 A C 2.064 179.656 177.584 0.014 0.000 1.176 308 A CA 1.487 53.540 52.037 0.027 0.000 0.631 308 A CB -0.556 18.457 19.000 0.022 0.000 0.814 308 A HN 0.447 nan 8.150 nan 0.000 0.446 309 L N -1.457 119.770 121.223 0.007 0.000 2.607 309 L HA 0.225 4.566 4.340 0.000 0.000 0.228 309 L C 1.537 178.404 176.870 -0.005 0.000 1.123 309 L CA 0.392 55.232 54.840 -0.000 0.000 0.890 309 L CB -0.325 41.731 42.059 -0.004 0.000 1.103 309 L HN 0.557 nan 8.230 nan 0.000 0.468 310 G N 1.238 110.034 108.800 -0.006 0.000 2.225 310 G HA2 -0.291 3.669 3.960 0.000 0.000 0.267 310 G HA3 -0.291 3.669 3.960 0.000 0.000 0.267 310 G C 0.437 175.330 174.900 -0.011 0.000 1.024 310 G CA 0.275 45.367 45.100 -0.012 0.000 0.784 310 G HN 0.514 nan 8.290 nan 0.000 0.507 311 A N -0.658 122.159 122.820 -0.006 0.000 2.386 311 A HA 0.653 4.973 4.320 0.000 0.000 0.248 311 A C 1.341 178.923 177.584 -0.003 0.000 1.082 311 A CA 0.562 52.593 52.037 -0.010 0.000 0.789 311 A CB 0.422 19.415 19.000 -0.012 0.000 1.025 311 A HN 0.283 nan 8.150 nan 0.000 0.490 312 E N 0.035 120.223 120.200 -0.020 0.000 2.122 312 E HA -0.007 4.343 4.350 0.000 0.000 0.190 312 E C 0.886 177.445 176.600 -0.068 0.000 0.977 312 E CA 1.608 57.992 56.400 -0.028 0.000 0.820 312 E CB -0.127 29.548 29.700 -0.043 0.000 0.770 312 E HN 0.866 nan 8.360 nan 0.000 0.462 313 T N -2.510 111.994 114.554 -0.084 0.000 2.887 313 T HA 0.362 4.712 4.350 0.000 0.000 0.292 313 T C 0.795 175.447 174.700 -0.079 0.000 1.087 313 T CA -0.791 61.221 62.100 -0.146 0.000 1.009 313 T CB 1.524 70.306 68.868 -0.143 0.000 1.203 313 T HN -0.113 nan 8.240 nan 0.000 0.518 314 L N 1.440 122.612 121.223 -0.085 0.000 2.109 314 L HA 0.260 4.600 4.340 0.000 0.000 0.207 314 L C 2.812 179.667 176.870 -0.025 0.000 1.086 314 L CA 2.189 57.015 54.840 -0.023 0.000 0.760 314 L CB -1.161 40.893 42.059 -0.009 0.000 0.910 314 L HN 0.966 nan 8.230 nan 0.000 0.437 315 A N -0.934 121.862 122.820 -0.041 0.000 2.024 315 A HA -0.223 4.097 4.320 0.000 0.000 0.220 315 A C 2.065 179.614 177.584 -0.058 0.000 1.164 315 A CA 1.711 53.725 52.037 -0.038 0.000 0.643 315 A CB -0.565 18.410 19.000 -0.041 0.000 0.806 315 A HN 0.612 nan 8.150 nan 0.000 0.451 316 E N -0.434 119.730 120.200 -0.059 0.000 2.418 316 E HA -0.050 4.300 4.350 0.000 0.000 0.197 316 E C 1.313 177.878 176.600 -0.059 0.000 1.026 316 E CA 1.151 57.512 56.400 -0.066 0.000 0.862 316 E CB -0.070 29.597 29.700 -0.056 0.000 0.799 316 E HN 0.683 nan 8.360 nan 0.000 0.518 317 V N -2.076 117.813 119.914 -0.042 0.000 3.380 317 V HA 0.324 4.444 4.120 0.000 0.000 0.307 317 V C 0.406 176.484 176.094 -0.027 0.000 1.434 317 V CA -0.316 61.966 62.300 -0.031 0.000 1.075 317 V CB -0.046 31.771 31.823 -0.010 0.000 0.954 317 V HN -0.037 nan 8.190 nan 0.000 0.444 318 I N 1.356 121.904 120.570 -0.036 0.000 2.378 318 I HA 0.637 4.807 4.170 0.000 0.000 0.291 318 I C 1.712 177.779 176.117 -0.083 0.000 0.992 318 I CA -0.152 61.135 61.300 -0.021 0.000 1.154 318 I CB 1.879 39.887 38.000 0.014 0.000 1.315 318 I HN 0.125 nan 8.210 nan 0.000 0.448 319 A N 6.586 129.353 122.820 -0.088 0.000 1.903 319 A HA -0.135 4.185 4.320 0.000 0.000 0.219 319 A C 0.576 177.802 177.584 -0.596 0.000 1.191 319 A CA 1.833 53.700 52.037 -0.283 0.000 0.638 319 A CB -0.245 18.708 19.000 -0.079 0.000 0.823 319 A HN 0.587 nan 8.150 nan 0.000 0.451 320 F N -0.201 119.752 119.950 0.005 0.000 2.828 320 F HA 0.332 4.859 4.527 -0.000 0.000 0.355 320 F C 0.523 176.329 175.800 0.011 0.000 1.200 320 F CA -0.505 57.498 58.000 0.005 0.000 1.062 320 F CB 1.298 40.307 39.000 0.016 0.000 1.351 320 F HN 0.126 nan 8.300 nan 0.000 0.504 321 S N 0.529 116.304 115.700 0.125 0.000 2.576 321 S HA 0.076 4.546 4.470 0.000 0.000 0.272 321 S C 1.222 175.896 174.600 0.124 0.000 1.352 321 S CA -0.530 57.730 58.200 0.099 0.000 1.021 321 S CB 1.543 64.773 63.200 0.050 0.000 0.887 321 S HN 0.563 nan 8.310 nan 0.000 0.542 322 V N 1.683 121.663 119.914 0.110 0.000 2.380 322 V HA -0.246 3.874 4.120 0.000 0.000 0.251 322 V C 2.301 178.450 176.094 0.091 0.000 1.063 322 V CA 2.690 65.054 62.300 0.106 0.000 1.055 322 V CB -1.196 30.700 31.823 0.122 0.000 0.657 322 V HN 1.071 nan 8.190 nan 0.000 0.455 323 D N 1.157 121.605 120.400 0.080 0.000 2.221 323 D HA -0.263 4.377 4.640 0.000 0.000 0.204 323 D C 1.761 178.102 176.300 0.069 0.000 0.982 323 D CA 1.792 55.831 54.000 0.064 0.000 0.857 323 D CB -0.397 40.431 40.800 0.046 0.000 0.934 323 D HN 0.745 nan 8.370 nan 0.000 0.475 324 R N -0.418 120.140 120.500 0.097 0.000 2.565 324 R HA 0.612 4.952 4.340 0.000 0.000 0.347 324 R C 0.776 177.145 176.300 0.115 0.000 1.010 324 R CA -0.350 55.820 56.100 0.117 0.000 1.126 324 R CB 0.382 30.773 30.300 0.151 0.000 1.331 324 R HN 0.060 nan 8.270 nan 0.000 0.552 325 A N 0.000 122.873 122.820 0.088 0.000 2.254 325 A HA 0.000 4.320 4.320 0.000 0.000 0.244 325 A CA 0.000 52.046 52.037 0.015 0.000 0.836 325 A CB 0.000 19.032 19.000 0.053 0.000 0.831 325 A HN 0.000 nan 8.150 nan 0.000 0.486