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 1s00_1_L DATA FIRST_RESID 1 DATA SEQUENCE ALLSFERKYR VPGGTLVGGN LFDFWVGPFY VGFFGVATFF FAALGIILIA DATA SEQUENCE WSAVLQGTWN PQLISVYPPA LEYGLGGAPL AKGGLWQIIT ICATGAFVSW DATA SEQUENCE ALREVEICRK LGIGYHIPFA FAFAILAYLT LVLFRPVMMG AWGYAFPYGI DATA SEQUENCE WTHLDWVSNT GYTYGNFHYN PAHMIAISFF FTNALALALH GALVLSAANP DATA SEQUENCE EKGKEMRTPD HENTFFRDLV GYSIGTLGIH RLGLLLSLSA VFFSALCMII DATA SEQUENCE TGTIWFDQWV DWWQWWVKLP WWANIPGGIN G VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.536 177.584 -0.080 0.000 1.274 1 A CA 0.000 52.015 52.037 -0.037 0.000 0.836 1 A CB 0.000 18.984 19.000 -0.027 0.000 0.831 2 L N 1.442 122.598 121.223 -0.113 0.000 2.303 2 L HA 0.683 5.023 4.340 -0.000 0.000 0.266 2 L C 0.299 177.042 176.870 -0.211 0.000 1.011 2 L CA -0.565 54.172 54.840 -0.171 0.000 0.818 2 L CB 1.361 43.314 42.059 -0.177 0.000 1.326 2 L HN 0.750 nan 8.230 nan 0.000 0.435 3 L N 0.271 121.300 121.223 -0.325 0.000 2.464 3 L HA 0.159 4.499 4.340 -0.000 0.000 0.264 3 L C 1.430 178.041 176.870 -0.432 0.000 1.199 3 L CA -0.060 54.488 54.840 -0.488 0.000 0.818 3 L CB 0.867 42.362 42.059 -0.939 0.000 1.102 3 L HN 0.902 nan 8.230 nan 0.000 0.473 4 S N 0.562 116.052 115.700 -0.350 0.000 2.493 4 S HA -0.182 4.288 4.470 -0.000 0.000 0.243 4 S C 0.852 175.426 174.600 -0.044 0.000 0.991 4 S CA 0.879 58.992 58.200 -0.145 0.000 0.957 4 S CB -0.458 62.719 63.200 -0.038 0.000 0.756 4 S HN 0.651 nan 8.310 nan 0.000 0.521 5 F N -0.109 119.858 119.950 0.029 0.000 2.735 5 F HA 0.612 5.139 4.527 -0.000 0.000 0.308 5 F C 1.283 177.183 175.800 0.167 0.000 1.112 5 F CA -1.278 56.767 58.000 0.075 0.000 1.235 5 F CB -0.252 38.805 39.000 0.095 0.000 1.027 5 F HN 0.183 nan 8.300 nan 0.000 0.528 6 E N 1.442 121.663 120.200 0.035 0.000 2.075 6 E HA -0.096 4.254 4.350 -0.000 0.000 0.190 6 E C 2.312 178.988 176.600 0.126 0.000 0.969 6 E CA 0.484 56.965 56.400 0.134 0.000 0.815 6 E CB -0.074 29.530 29.700 -0.159 0.000 0.776 6 E HN 0.398 nan 8.360 nan 0.000 0.457 7 R N 1.373 121.864 120.500 -0.015 0.000 2.189 7 R HA -0.283 4.057 4.340 -0.000 0.000 0.252 7 R C 2.349 178.618 176.300 -0.053 0.000 1.134 7 R CA 2.875 58.940 56.100 -0.059 0.000 0.954 7 R CB -0.523 29.745 30.300 -0.054 0.000 0.890 7 R HN 0.164 nan 8.270 nan 0.000 0.443 8 K N -1.284 119.066 120.400 -0.083 0.000 2.442 8 K HA -0.188 4.132 4.320 -0.000 0.000 0.199 8 K C 1.186 177.636 176.600 -0.251 0.000 1.044 8 K CA 1.791 57.958 56.287 -0.199 0.000 0.941 8 K CB -0.192 32.118 32.500 -0.317 0.000 0.759 8 K HN 0.382 nan 8.250 nan 0.000 0.472 9 Y N 1.155 121.450 120.300 -0.008 0.000 2.503 9 Y HA 0.190 4.740 4.550 -0.000 0.000 0.277 9 Y C 0.714 176.615 175.900 0.002 0.000 1.102 9 Y CA -0.313 57.793 58.100 0.010 0.000 1.261 9 Y CB 0.400 38.877 38.460 0.027 0.000 1.096 9 Y HN -0.120 nan 8.280 nan 0.000 0.546 10 R N 2.243 122.754 120.500 0.017 0.000 4.113 10 R HA 0.125 4.465 4.340 -0.000 0.000 0.179 10 R C -0.204 176.178 176.300 0.136 0.000 1.781 10 R CA 0.031 56.037 56.100 -0.157 0.000 1.402 10 R CB -1.210 28.695 30.300 -0.658 0.000 1.375 10 R HN 0.120 nan 8.270 nan 0.000 0.786 11 V N -1.378 118.689 119.914 0.255 0.000 2.966 11 V HA 0.628 4.748 4.120 -0.000 0.000 0.317 11 V C -2.103 174.172 176.094 0.302 0.000 1.070 11 V CA -2.635 59.798 62.300 0.223 0.000 1.008 11 V CB 1.704 33.608 31.823 0.136 0.000 1.070 11 V HN 0.197 nan 8.190 nan 0.000 0.457 12 P HA 0.601 nan 4.420 nan 0.000 0.277 12 P C 0.120 177.507 177.300 0.145 0.000 1.240 12 P CA 0.820 64.040 63.100 0.199 0.000 0.798 12 P CB 1.186 32.978 31.700 0.153 0.000 0.979 13 G N -0.502 108.372 108.800 0.124 0.000 2.459 13 G HA2 0.369 4.329 3.960 -0.000 0.000 0.685 13 G HA3 0.369 4.329 3.960 -0.000 0.000 0.685 13 G C 0.185 175.128 174.900 0.072 0.000 1.303 13 G CA 0.250 45.406 45.100 0.092 0.000 0.907 13 G HN 0.968 nan 8.290 nan 0.000 0.632 14 G N -1.723 107.119 108.800 0.070 0.000 2.254 14 G HA2 0.148 4.108 3.960 -0.000 0.000 0.225 14 G HA3 0.148 4.108 3.960 -0.000 0.000 0.225 14 G C 1.367 176.319 174.900 0.087 0.000 1.003 14 G CA 1.330 46.469 45.100 0.064 0.000 0.622 14 G HN 2.840 nan 8.290 nan 0.000 0.507 15 T N -0.390 114.231 114.554 0.111 0.000 2.906 15 T HA 0.520 4.870 4.350 -0.000 0.000 0.320 15 T C 1.428 176.218 174.700 0.151 0.000 1.088 15 T CA 0.560 62.761 62.100 0.168 0.000 1.120 15 T CB 1.224 70.198 68.868 0.176 0.000 1.000 15 T HN 0.504 nan 8.240 nan 0.000 0.550 16 L N 1.215 122.563 121.223 0.208 0.000 2.731 16 L HA 0.405 4.745 4.340 -0.000 0.000 0.240 16 L C -0.243 176.695 176.870 0.113 0.000 1.120 16 L CA -0.245 54.703 54.840 0.180 0.000 0.913 16 L CB 0.696 42.914 42.059 0.264 0.000 1.213 16 L HN 0.470 nan 8.230 nan 0.000 0.515 17 V N -0.707 119.244 119.914 0.063 0.000 2.891 17 V HA 0.527 4.646 4.120 -0.000 0.000 0.304 17 V C 0.470 176.530 176.094 -0.058 0.000 1.171 17 V CA -0.374 61.839 62.300 -0.144 0.000 0.943 17 V CB 1.670 33.136 31.823 -0.595 0.000 1.037 17 V HN 0.217 nan 8.190 nan 0.000 0.427 18 G N 3.277 112.030 108.800 -0.079 0.000 2.198 18 G HA2 0.056 4.015 3.960 -0.000 0.000 0.257 18 G HA3 0.056 4.015 3.960 -0.000 0.000 0.257 18 G C 1.138 176.035 174.900 -0.006 0.000 1.042 18 G CA 0.896 45.992 45.100 -0.007 0.000 0.791 18 G HN 2.284 nan 8.290 nan 0.000 0.502 19 G N 0.926 109.728 108.800 0.003 0.000 2.684 19 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.342 19 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.342 19 G C 1.057 175.975 174.900 0.029 0.000 1.316 19 G CA 1.546 46.655 45.100 0.014 0.000 0.994 19 G HN 2.099 nan 8.290 nan 0.000 0.541 20 N N 1.125 119.831 118.700 0.011 0.000 2.322 20 N HA 0.282 5.022 4.740 -0.000 0.000 0.194 20 N C 1.965 177.469 175.510 -0.011 0.000 1.126 20 N CA 0.961 54.030 53.050 0.032 0.000 0.845 20 N CB -0.024 38.492 38.487 0.049 0.000 0.976 20 N HN 0.591 nan 8.380 nan 0.000 0.475 21 L N -0.805 120.338 121.223 -0.133 0.000 1.971 21 L HA -0.139 4.201 4.340 -0.000 0.000 0.215 21 L C 0.978 177.641 176.870 -0.344 0.000 1.072 21 L CA 1.619 56.244 54.840 -0.358 0.000 0.758 21 L CB -0.465 41.181 42.059 -0.687 0.000 0.889 21 L HN 0.149 nan 8.230 nan 0.000 0.433 22 F N -1.395 118.585 119.950 0.050 0.000 2.727 22 F HA 0.103 4.630 4.527 -0.000 0.000 0.302 22 F C 0.798 176.224 175.800 -0.624 0.000 1.097 22 F CA -0.825 57.056 58.000 -0.199 0.000 1.330 22 F CB -0.347 38.482 39.000 -0.286 0.000 1.084 22 F HN -0.051 nan 8.300 nan 0.000 0.578 23 D N 2.302 122.661 120.400 -0.068 0.000 2.385 23 D HA 0.172 4.812 4.640 -0.000 0.000 0.260 23 D C -0.455 175.831 176.300 -0.023 0.000 1.326 23 D CA 0.560 54.512 54.000 -0.080 0.000 1.023 23 D CB -0.561 40.301 40.800 0.102 0.000 1.083 23 D HN 0.156 nan 8.370 nan 0.000 0.517 24 F N 0.726 120.430 119.950 -0.409 0.000 2.944 24 F HA 0.523 5.050 4.527 -0.000 0.000 0.324 24 F C -1.637 173.890 175.800 -0.455 0.000 1.151 24 F CA -1.613 56.236 58.000 -0.251 0.000 0.883 24 F CB 0.699 39.701 39.000 0.004 0.000 1.341 24 F HN -0.051 nan 8.300 nan 0.000 0.456 25 W N 0.609 122.130 121.300 0.369 0.000 2.736 25 W HA 0.766 5.426 4.660 -0.000 0.000 0.355 25 W C -1.396 175.318 176.519 0.326 0.000 1.102 25 W CA -1.311 56.190 57.345 0.260 0.000 1.164 25 W CB 2.132 31.738 29.460 0.244 0.000 1.422 25 W HN 0.387 nan 8.180 nan 0.000 0.572 26 V N 1.893 122.100 119.914 0.489 0.000 2.419 26 V HA 0.495 4.615 4.120 -0.000 0.000 0.287 26 V C 0.666 176.997 176.094 0.395 0.000 1.017 26 V CA 0.294 62.813 62.300 0.365 0.000 0.844 26 V CB 0.596 32.578 31.823 0.265 0.000 1.011 26 V HN 0.975 nan 8.190 nan 0.000 0.429 27 G N 7.481 116.464 108.800 0.305 0.000 2.591 27 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.298 27 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.298 27 G C -0.900 174.143 174.900 0.240 0.000 1.195 27 G CA 0.519 45.772 45.100 0.254 0.000 0.989 27 G HN 0.588 nan 8.290 nan 0.000 0.551 28 P HA 0.239 nan 4.420 nan 0.000 0.239 28 P C 0.444 177.796 177.300 0.088 0.000 1.188 28 P CA 0.425 63.527 63.100 0.003 0.000 0.794 28 P CB 0.102 31.679 31.700 -0.204 0.000 0.937 29 F N 0.378 120.487 119.950 0.265 0.000 2.429 29 F HA 0.242 4.769 4.527 -0.000 0.000 0.348 29 F C 1.057 177.059 175.800 0.336 0.000 1.109 29 F CA -0.711 57.448 58.000 0.265 0.000 1.232 29 F CB -0.058 39.042 39.000 0.167 0.000 1.157 29 F HN -0.127 nan 8.300 nan 0.000 0.564 30 Y N 2.509 122.960 120.300 0.251 0.000 2.310 30 Y HA 0.453 5.003 4.550 -0.000 0.000 0.326 30 Y C 0.131 175.894 175.900 -0.228 0.000 1.151 30 Y CA -0.689 57.251 58.100 -0.267 0.000 1.195 30 Y CB 0.915 39.188 38.460 -0.311 0.000 1.210 30 Y HN 0.438 nan 8.280 nan 0.000 0.483 31 V N 4.114 123.269 119.914 -1.266 0.000 2.804 31 V HA 0.422 4.542 4.120 -0.000 0.000 0.218 31 V C 0.948 176.408 176.094 -1.057 0.000 1.159 31 V CA 0.636 62.359 62.300 -0.960 0.000 1.223 31 V CB -1.191 30.025 31.823 -1.012 0.000 0.917 31 V HN 1.248 nan 8.190 nan 0.000 0.510 32 G N -0.640 107.432 108.800 -1.213 0.000 2.819 32 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.682 32 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.682 32 G C 0.031 174.741 174.900 -0.315 0.000 1.481 32 G CA 0.228 45.023 45.100 -0.508 0.000 0.904 32 G HN 0.561 nan 8.290 nan 0.000 0.563 33 F N 0.883 120.646 119.950 -0.311 0.000 2.087 33 F HA -0.071 4.456 4.527 -0.000 0.000 0.299 33 F C 2.318 177.710 175.800 -0.680 0.000 1.100 33 F CA 2.862 60.431 58.000 -0.718 0.000 1.226 33 F CB -0.314 38.299 39.000 -0.644 0.000 0.983 33 F HN 0.351 nan 8.300 nan 0.000 0.479 34 F N 0.398 120.213 119.950 -0.225 0.000 2.604 34 F HA 0.129 4.656 4.527 -0.000 0.000 0.298 34 F C 2.526 178.198 175.800 -0.214 0.000 1.131 34 F CA 0.813 58.673 58.000 -0.233 0.000 1.457 34 F CB -1.277 37.742 39.000 0.031 0.000 1.095 34 F HN 0.061 nan 8.300 nan 0.000 0.574 35 G N 0.245 108.946 108.800 -0.165 0.000 2.394 35 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.215 35 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.215 35 G C 1.825 176.624 174.900 -0.170 0.000 1.165 35 G CA 1.204 46.212 45.100 -0.155 0.000 0.784 35 G HN 0.345 nan 8.290 nan 0.000 0.535 36 V N -1.060 118.607 119.914 -0.411 0.000 2.488 36 V HA 0.249 4.369 4.120 -0.000 0.000 0.246 36 V C 2.892 178.817 176.094 -0.283 0.000 1.046 36 V CA 1.676 63.740 62.300 -0.393 0.000 1.053 36 V CB -0.787 30.642 31.823 -0.657 0.000 0.679 36 V HN 0.351 nan 8.190 nan 0.000 0.458 37 A N 0.539 123.066 122.820 -0.487 0.000 1.940 37 A HA -0.169 4.151 4.320 -0.000 0.000 0.219 37 A C 2.335 180.033 177.584 0.190 0.000 1.176 37 A CA 2.717 54.585 52.037 -0.282 0.000 0.631 37 A CB -1.315 17.461 19.000 -0.374 0.000 0.814 37 A HN 0.577 nan 8.150 nan 0.000 0.446 38 T N -1.199 113.490 114.554 0.226 0.000 2.770 38 T HA -0.074 4.276 4.350 -0.000 0.000 0.263 38 T C 1.595 176.452 174.700 0.261 0.000 1.039 38 T CA 1.447 63.752 62.100 0.342 0.000 1.142 38 T CB -0.367 68.739 68.868 0.396 0.000 0.868 38 T HN 0.479 nan 8.240 nan 0.000 0.435 39 F N 1.521 121.501 119.950 0.051 0.000 2.161 39 F HA -0.082 4.445 4.527 -0.000 0.000 0.300 39 F C 1.779 177.569 175.800 -0.016 0.000 1.089 39 F CA 0.867 58.866 58.000 -0.001 0.000 1.282 39 F CB -0.577 38.398 39.000 -0.042 0.000 1.010 39 F HN 0.197 nan 8.300 nan 0.000 0.485 40 F N 0.115 120.154 119.950 0.148 0.000 2.051 40 F HA -0.190 4.337 4.527 -0.000 0.000 0.296 40 F C 1.978 177.691 175.800 -0.145 0.000 1.122 40 F CA 1.778 59.741 58.000 -0.062 0.000 1.201 40 F CB -1.243 37.557 39.000 -0.333 0.000 0.978 40 F HN -0.057 nan 8.300 nan 0.000 0.472 41 F N 0.959 120.722 119.950 -0.312 0.000 2.126 41 F HA -0.120 4.407 4.527 -0.000 0.000 0.299 41 F C 2.654 178.210 175.800 -0.406 0.000 1.096 41 F CA 1.385 59.111 58.000 -0.457 0.000 1.255 41 F CB -1.597 37.280 39.000 -0.205 0.000 0.997 41 F HN 0.139 nan 8.300 nan 0.000 0.479 42 A N 0.051 122.805 122.820 -0.110 0.000 1.865 42 A HA -0.103 4.217 4.320 -0.000 0.000 0.217 42 A C 2.466 179.871 177.584 -0.299 0.000 1.191 42 A CA 2.151 54.056 52.037 -0.220 0.000 0.623 42 A CB -1.425 17.440 19.000 -0.224 0.000 0.826 42 A HN 0.313 nan 8.150 nan 0.000 0.444 43 A N -0.579 122.010 122.820 -0.385 0.000 1.858 43 A HA -0.067 4.253 4.320 -0.000 0.000 0.216 43 A C 2.164 179.583 177.584 -0.275 0.000 1.190 43 A CA 1.870 53.692 52.037 -0.360 0.000 0.617 43 A CB -0.793 17.978 19.000 -0.382 0.000 0.827 43 A HN 0.817 nan 8.150 nan 0.000 0.443 44 L N 0.256 121.268 121.223 -0.353 0.000 2.042 44 L HA -0.073 4.267 4.340 -0.000 0.000 0.210 44 L C 2.332 179.066 176.870 -0.226 0.000 1.076 44 L CA 2.454 57.097 54.840 -0.328 0.000 0.749 44 L CB -1.124 40.601 42.059 -0.558 0.000 0.893 44 L HN 0.308 nan 8.230 nan 0.000 0.432 45 G N -0.464 108.192 108.800 -0.240 0.000 2.402 45 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.216 45 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.216 45 G C 1.625 176.438 174.900 -0.145 0.000 1.162 45 G CA 1.029 46.011 45.100 -0.196 0.000 0.777 45 G HN 0.484 nan 8.290 nan 0.000 0.539 46 I N 0.422 120.896 120.570 -0.160 0.000 2.315 46 I HA -0.090 4.080 4.170 -0.000 0.000 0.248 46 I C 2.617 178.706 176.117 -0.046 0.000 1.117 46 I CA 0.584 61.817 61.300 -0.112 0.000 1.404 46 I CB -0.163 37.748 38.000 -0.149 0.000 1.071 46 I HN 0.138 nan 8.210 nan 0.000 0.419 47 I N 0.643 121.174 120.570 -0.066 0.000 2.142 47 I HA -0.312 3.858 4.170 -0.000 0.000 0.240 47 I C 2.413 178.578 176.117 0.080 0.000 1.078 47 I CA 1.614 62.903 61.300 -0.018 0.000 1.343 47 I CB -0.269 37.684 38.000 -0.079 0.000 1.046 47 I HN 0.191 nan 8.210 nan 0.000 0.405 48 L N 0.152 121.419 121.223 0.074 0.000 2.191 48 L HA -0.217 4.123 4.340 -0.000 0.000 0.212 48 L C 2.428 179.429 176.870 0.218 0.000 1.103 48 L CA 1.265 56.234 54.840 0.214 0.000 0.769 48 L CB -0.481 41.658 42.059 0.133 0.000 0.908 48 L HN 0.287 nan 8.230 nan 0.000 0.438 49 I N -0.043 120.604 120.570 0.127 0.000 2.233 49 I HA -0.213 3.957 4.170 -0.000 0.000 0.243 49 I C 2.809 179.050 176.117 0.207 0.000 1.093 49 I CA 1.037 62.416 61.300 0.131 0.000 1.380 49 I CB -0.359 37.683 38.000 0.070 0.000 1.067 49 I HN 0.171 nan 8.210 nan 0.000 0.413 50 A N 0.163 123.132 122.820 0.248 0.000 1.978 50 A HA -0.267 4.053 4.320 -0.000 0.000 0.220 50 A C 2.098 179.949 177.584 0.445 0.000 1.170 50 A CA 1.363 53.659 52.037 0.431 0.000 0.636 50 A CB -1.011 18.198 19.000 0.349 0.000 0.810 50 A HN 0.656 nan 8.150 nan 0.000 0.448 51 W N 0.789 122.163 121.300 0.124 0.000 2.355 51 W HA -0.134 4.525 4.660 -0.000 0.000 0.309 51 W C 2.697 179.221 176.519 0.009 0.000 1.206 51 W CA 1.318 58.699 57.345 0.060 0.000 1.284 51 W CB -0.910 28.569 29.460 0.032 0.000 1.145 51 W HN 0.311 nan 8.180 nan 0.000 0.502 52 S N 0.051 115.793 115.700 0.071 0.000 2.383 52 S HA -0.172 4.298 4.470 -0.000 0.000 0.229 52 S C 2.059 176.615 174.600 -0.073 0.000 1.030 52 S CA 1.897 60.039 58.200 -0.096 0.000 1.002 52 S CB -0.746 62.448 63.200 -0.010 0.000 0.829 52 S HN 0.262 nan 8.310 nan 0.000 0.467 53 A N 0.748 123.565 122.820 -0.005 0.000 1.877 53 A HA -0.024 4.296 4.320 -0.000 0.000 0.216 53 A C 2.337 179.700 177.584 -0.369 0.000 1.186 53 A CA 1.822 53.792 52.037 -0.112 0.000 0.620 53 A CB -1.101 17.923 19.000 0.040 0.000 0.822 53 A HN 0.438 nan 8.150 nan 0.000 0.443 54 V N 0.266 119.955 119.914 -0.376 0.000 2.255 54 V HA -0.275 3.845 4.120 -0.000 0.000 0.247 54 V C 2.563 178.519 176.094 -0.230 0.000 1.051 54 V CA 2.085 64.164 62.300 -0.368 0.000 1.018 54 V CB -0.755 31.043 31.823 -0.041 0.000 0.641 54 V HN 0.587 nan 8.190 nan 0.000 0.445 55 L N -0.456 120.647 121.223 -0.200 0.000 2.191 55 L HA -0.224 4.116 4.340 -0.000 0.000 0.212 55 L C 2.550 179.326 176.870 -0.157 0.000 1.103 55 L CA 1.614 56.334 54.840 -0.201 0.000 0.769 55 L CB -0.537 41.331 42.059 -0.318 0.000 0.908 55 L HN 0.449 nan 8.230 nan 0.000 0.438 56 Q N 0.184 119.895 119.800 -0.149 0.000 2.245 56 Q HA -0.059 4.281 4.340 -0.000 0.000 0.201 56 Q C 1.262 177.195 176.000 -0.111 0.000 0.955 56 Q CA 0.894 56.640 55.803 -0.095 0.000 0.870 56 Q CB 0.326 29.036 28.738 -0.046 0.000 0.945 56 Q HN 0.543 nan 8.270 nan 0.000 0.461 57 G N 0.465 109.156 108.800 -0.182 0.000 2.130 57 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.216 57 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.216 57 G C -0.051 174.723 174.900 -0.211 0.000 0.999 57 G CA 0.441 45.427 45.100 -0.189 0.000 0.686 57 G HN 0.410 nan 8.290 nan 0.000 0.515 58 T N -2.231 112.157 114.554 -0.276 0.000 2.894 58 T HA 0.550 4.900 4.350 -0.000 0.000 0.309 58 T C -0.365 174.215 174.700 -0.200 0.000 1.208 58 T CA -0.261 61.729 62.100 -0.183 0.000 1.016 58 T CB 1.081 69.936 68.868 -0.022 0.000 1.192 58 T HN 0.317 nan 8.240 nan 0.000 0.491 59 W N 1.711 123.044 121.300 0.055 0.000 2.870 59 W HA 0.350 5.010 4.660 -0.000 0.000 0.358 59 W C 1.006 177.559 176.519 0.058 0.000 1.043 59 W CA -0.722 56.655 57.345 0.053 0.000 1.692 59 W CB 0.663 30.149 29.460 0.045 0.000 1.100 59 W HN 0.483 nan 8.180 nan 0.000 0.557 60 N N 2.240 121.108 118.700 0.279 0.000 2.427 60 N HA 0.013 4.753 4.740 -0.000 0.000 0.269 60 N C -1.753 173.880 175.510 0.205 0.000 1.235 60 N CA -0.916 52.259 53.050 0.208 0.000 0.934 60 N CB 1.363 39.946 38.487 0.160 0.000 1.121 60 N HN -0.099 nan 8.380 nan 0.000 0.480 61 P HA -0.152 nan 4.420 nan 0.000 0.217 61 P C 1.001 178.414 177.300 0.188 0.000 1.148 61 P CA 1.229 64.426 63.100 0.162 0.000 0.828 61 P CB 0.353 32.124 31.700 0.120 0.000 0.783 62 Q N -1.468 118.469 119.800 0.230 0.000 2.224 62 Q HA -0.032 4.308 4.340 -0.000 0.000 0.203 62 Q C 1.732 177.938 176.000 0.343 0.000 0.970 62 Q CA 1.008 57.021 55.803 0.349 0.000 0.865 62 Q CB -0.475 28.457 28.738 0.323 0.000 0.922 62 Q HN 0.319 nan 8.270 nan 0.000 0.445 63 L N -0.040 121.323 121.223 0.234 0.000 2.425 63 L HA 0.223 4.563 4.340 -0.000 0.000 0.215 63 L C 1.054 178.033 176.870 0.182 0.000 1.065 63 L CA 0.066 55.026 54.840 0.200 0.000 0.842 63 L CB -0.366 41.779 42.059 0.143 0.000 1.033 63 L HN 0.107 nan 8.230 nan 0.000 0.474 64 I N 0.623 121.296 120.570 0.172 0.000 2.821 64 I HA -0.102 4.068 4.170 -0.000 0.000 0.294 64 I C 0.670 176.870 176.117 0.139 0.000 1.210 64 I CA 0.809 62.198 61.300 0.150 0.000 1.430 64 I CB 0.171 38.274 38.000 0.171 0.000 1.356 64 I HN 0.114 nan 8.210 nan 0.000 0.563 65 S N 5.464 121.234 115.700 0.117 0.000 2.536 65 S HA 0.626 5.096 4.470 -0.000 0.000 0.271 65 S C -1.014 173.598 174.600 0.020 0.000 1.134 65 S CA -0.632 57.590 58.200 0.038 0.000 0.897 65 S CB 1.697 64.905 63.200 0.013 0.000 1.094 65 S HN 0.269 nan 8.310 nan 0.000 0.473 66 V N 5.415 125.290 119.914 -0.065 0.000 2.357 66 V HA 0.438 4.558 4.120 -0.000 0.000 0.281 66 V C -1.274 174.731 176.094 -0.147 0.000 1.015 66 V CA -0.572 61.736 62.300 0.013 0.000 0.827 66 V CB 0.358 32.259 31.823 0.131 0.000 1.018 66 V HN 0.863 nan 8.190 nan 0.000 0.432 67 Y N 6.589 126.840 120.300 -0.083 0.000 2.307 67 Y HA 0.458 5.008 4.550 -0.000 0.000 0.324 67 Y C -1.584 174.034 175.900 -0.471 0.000 1.238 67 Y CA -2.080 55.863 58.100 -0.263 0.000 1.280 67 Y CB 0.821 39.185 38.460 -0.160 0.000 1.248 67 Y HN 0.385 nan 8.280 nan 0.000 0.508 68 P HA 0.199 nan 4.420 nan 0.000 0.279 68 P C -2.726 174.357 177.300 -0.362 0.000 1.282 68 P CA -1.971 60.457 63.100 -1.119 0.000 0.788 68 P CB 0.336 30.806 31.700 -2.049 0.000 1.139 69 P HA 0.056 nan 4.420 nan 0.000 0.264 69 P C -0.103 177.274 177.300 0.128 0.000 1.193 69 P CA 0.593 63.734 63.100 0.070 0.000 0.763 69 P CB -0.084 31.703 31.700 0.145 0.000 0.810 70 A N 3.735 126.679 122.820 0.207 0.000 2.492 70 A HA -0.008 4.312 4.320 -0.000 0.000 0.236 70 A C 1.639 179.204 177.584 -0.033 0.000 1.078 70 A CA -0.008 52.040 52.037 0.018 0.000 0.773 70 A CB -0.518 18.456 19.000 -0.044 0.000 1.023 70 A HN 0.661 nan 8.150 nan 0.000 0.504 71 L N 0.431 121.565 121.223 -0.147 0.000 2.137 71 L HA -0.286 4.054 4.340 -0.000 0.000 0.213 71 L C 2.368 179.156 176.870 -0.136 0.000 1.085 71 L CA 2.162 56.883 54.840 -0.197 0.000 0.760 71 L CB -0.798 41.102 42.059 -0.265 0.000 0.893 71 L HN 0.902 nan 8.230 nan 0.000 0.434 72 E N -0.490 119.594 120.200 -0.194 0.000 2.070 72 E HA -0.260 4.090 4.350 -0.000 0.000 0.197 72 E C 1.876 178.344 176.600 -0.220 0.000 1.004 72 E CA 1.715 57.958 56.400 -0.262 0.000 0.805 72 E CB -0.318 29.117 29.700 -0.441 0.000 0.744 72 E HN 0.482 nan 8.360 nan 0.000 0.451 73 Y N 0.682 120.979 120.300 -0.005 0.000 2.639 73 Y HA -0.023 4.527 4.550 -0.000 0.000 0.297 73 Y C 1.881 177.815 175.900 0.055 0.000 1.151 73 Y CA 0.698 58.823 58.100 0.041 0.000 1.335 73 Y CB -0.809 37.697 38.460 0.078 0.000 0.994 73 Y HN 0.164 nan 8.280 nan 0.000 0.548 74 G N 0.825 109.691 108.800 0.110 0.000 2.690 74 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.334 74 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.334 74 G C 0.580 175.475 174.900 -0.008 0.000 1.250 74 G CA 0.795 45.916 45.100 0.035 0.000 0.994 74 G HN 0.316 nan 8.290 nan 0.000 0.549 75 L N 2.377 123.585 121.223 -0.026 0.000 3.062 75 L HA 0.529 4.869 4.340 -0.000 0.000 0.255 75 L C 1.382 178.469 176.870 0.362 0.000 1.274 75 L CA 0.161 54.926 54.840 -0.124 0.000 1.047 75 L CB -0.111 41.793 42.059 -0.259 0.000 1.402 75 L HN 0.709 nan 8.230 nan 0.000 0.550 76 G N -1.036 108.002 108.800 0.396 0.000 2.887 76 G HA2 0.580 4.540 3.960 -0.000 0.000 0.277 76 G HA3 0.580 4.540 3.960 -0.000 0.000 0.277 76 G C 0.027 175.094 174.900 0.278 0.000 1.346 76 G CA -0.193 45.102 45.100 0.325 0.000 1.058 76 G HN 0.137 nan 8.290 nan 0.000 0.535 77 G N -1.618 107.246 108.800 0.107 0.000 2.553 77 G HA2 0.667 4.627 3.960 -0.000 0.000 0.278 77 G HA3 0.667 4.627 3.960 -0.000 0.000 0.278 77 G C -0.227 174.549 174.900 -0.207 0.000 1.349 77 G CA 0.547 45.622 45.100 -0.041 0.000 1.037 77 G HN 1.667 nan 8.290 nan 0.000 0.508 78 A N -0.777 121.852 122.820 -0.320 0.000 2.597 78 A HA 0.717 5.037 4.320 -0.000 0.000 0.292 78 A C -2.932 174.442 177.584 -0.351 0.000 1.057 78 A CA -0.959 50.702 52.037 -0.627 0.000 0.674 78 A CB 1.059 19.366 19.000 -1.155 0.000 1.278 78 A HN 0.592 nan 8.150 nan 0.000 0.416 79 P HA -0.005 nan 4.420 nan 0.000 0.260 79 P C 1.059 178.261 177.300 -0.163 0.000 1.172 79 P CA 0.064 63.074 63.100 -0.150 0.000 0.760 79 P CB 0.306 31.956 31.700 -0.082 0.000 0.773 80 L N 3.403 124.539 121.223 -0.146 0.000 2.085 80 L HA -0.264 4.076 4.340 -0.000 0.000 0.218 80 L C 2.198 178.906 176.870 -0.269 0.000 1.080 80 L CA 2.925 57.646 54.840 -0.198 0.000 0.776 80 L CB -2.200 39.716 42.059 -0.238 0.000 0.891 80 L HN 0.429 nan 8.230 nan 0.000 0.437 81 A N -1.134 121.525 122.820 -0.268 0.000 2.251 81 A HA 0.002 4.322 4.320 -0.000 0.000 0.209 81 A C 1.185 178.689 177.584 -0.133 0.000 1.187 81 A CA 0.293 52.181 52.037 -0.248 0.000 0.823 81 A CB -0.102 18.748 19.000 -0.249 0.000 0.846 81 A HN 0.402 nan 8.150 nan 0.000 0.486 82 K N -1.139 119.195 120.400 -0.109 0.000 3.350 82 K HA 0.398 4.718 4.320 -0.000 0.000 0.181 82 K C 0.502 177.056 176.600 -0.077 0.000 1.064 82 K CA 0.295 56.552 56.287 -0.049 0.000 0.839 82 K CB 0.566 33.073 32.500 0.012 0.000 0.819 82 K HN 0.399 nan 8.250 nan 0.000 0.523 83 G N -0.224 108.527 108.800 -0.081 0.000 2.428 83 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.199 83 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.199 83 G C 0.913 175.763 174.900 -0.083 0.000 1.005 83 G CA -0.086 44.957 45.100 -0.095 0.000 0.671 83 G HN 0.441 nan 8.290 nan 0.000 0.485 84 G N 0.612 109.334 108.800 -0.131 0.000 2.396 84 G HA2 0.227 4.187 3.960 -0.000 0.000 0.214 84 G HA3 0.227 4.187 3.960 -0.000 0.000 0.214 84 G C 1.720 176.584 174.900 -0.060 0.000 1.166 84 G CA 1.495 46.526 45.100 -0.114 0.000 0.793 84 G HN 0.474 nan 8.290 nan 0.000 0.533 85 L N -0.395 120.797 121.223 -0.050 0.000 1.989 85 L HA 0.020 4.360 4.340 -0.000 0.000 0.211 85 L C 2.419 179.292 176.870 0.005 0.000 1.071 85 L CA 1.498 56.329 54.840 -0.014 0.000 0.749 85 L CB -1.013 41.018 42.059 -0.047 0.000 0.890 85 L HN 0.515 nan 8.230 nan 0.000 0.431 86 W N 0.302 121.514 121.300 -0.146 0.000 2.325 86 W HA -0.290 4.370 4.660 -0.000 0.000 0.299 86 W C 2.571 178.969 176.519 -0.203 0.000 1.215 86 W CA 2.001 59.232 57.345 -0.190 0.000 1.244 86 W CB -0.126 29.146 29.460 -0.314 0.000 1.140 86 W HN 0.247 nan 8.180 nan 0.000 0.523 87 Q N -0.329 119.446 119.800 -0.041 0.000 2.119 87 Q HA -0.185 4.155 4.340 -0.000 0.000 0.201 87 Q C 2.178 177.960 176.000 -0.365 0.000 0.972 87 Q CA 1.940 57.561 55.803 -0.303 0.000 0.847 87 Q CB -0.340 28.238 28.738 -0.268 0.000 0.903 87 Q HN 0.444 nan 8.270 nan 0.000 0.433 88 I N 0.013 120.449 120.570 -0.222 0.000 2.480 88 I HA -0.185 3.985 4.170 -0.000 0.000 0.251 88 I C 2.045 178.036 176.117 -0.210 0.000 1.124 88 I CA 0.644 61.842 61.300 -0.170 0.000 1.444 88 I CB -0.074 37.886 38.000 -0.067 0.000 1.098 88 I HN 0.170 nan 8.210 nan 0.000 0.428 89 I N 0.578 121.014 120.570 -0.224 0.000 2.226 89 I HA -0.251 3.919 4.170 -0.000 0.000 0.245 89 I C 2.524 178.422 176.117 -0.365 0.000 1.100 89 I CA 1.428 62.585 61.300 -0.238 0.000 1.374 89 I CB -0.600 37.321 38.000 -0.132 0.000 1.057 89 I HN 0.220 nan 8.210 nan 0.000 0.413 90 T N 1.405 115.650 114.554 -0.516 0.000 2.684 90 T HA -0.160 4.190 4.350 -0.000 0.000 0.267 90 T C 1.936 176.387 174.700 -0.415 0.000 1.036 90 T CA 1.462 63.230 62.100 -0.553 0.000 1.148 90 T CB -0.276 68.015 68.868 -0.963 0.000 0.863 90 T HN 0.249 nan 8.240 nan 0.000 0.436 91 I N 0.652 120.994 120.570 -0.380 0.000 2.208 91 I HA -0.204 3.966 4.170 -0.000 0.000 0.245 91 I C 2.610 178.513 176.117 -0.355 0.000 1.097 91 I CA 0.890 62.010 61.300 -0.300 0.000 1.363 91 I CB -0.459 37.424 38.000 -0.194 0.000 1.051 91 I HN 0.339 nan 8.210 nan 0.000 0.413 92 C N 0.623 119.738 119.300 -0.307 0.000 2.422 92 C HA -0.081 4.379 4.460 -0.000 0.000 0.279 92 C C 3.115 177.786 174.990 -0.532 0.000 1.305 92 C CA 0.902 59.748 59.018 -0.287 0.000 1.757 92 C CB -1.186 26.430 27.740 -0.206 0.000 1.962 92 C HN 0.594 nan 8.230 nan 0.000 0.499 93 A N -0.031 122.394 122.820 -0.659 0.000 1.874 93 A HA -0.090 4.230 4.320 -0.000 0.000 0.214 93 A C 2.209 178.987 177.584 -1.343 0.000 1.189 93 A CA 2.177 53.523 52.037 -1.151 0.000 0.615 93 A CB -1.065 17.294 19.000 -1.068 0.000 0.830 93 A HN 0.494 nan 8.150 nan 0.000 0.443 94 T N 0.017 114.159 114.554 -0.686 0.000 2.652 94 T HA -0.084 4.265 4.350 -0.000 0.000 0.267 94 T C 2.006 176.412 174.700 -0.489 0.000 1.039 94 T CA 1.715 63.584 62.100 -0.386 0.000 1.153 94 T CB -0.798 67.942 68.868 -0.213 0.000 0.863 94 T HN 0.576 nan 8.240 nan 0.000 0.428 95 G N 1.047 109.387 108.800 -0.767 0.000 2.469 95 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.219 95 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.219 95 G C 1.805 176.188 174.900 -0.862 0.000 1.150 95 G CA 1.072 45.426 45.100 -1.243 0.000 0.763 95 G HN 0.603 nan 8.290 nan 0.000 0.561 96 A N 0.192 122.600 122.820 -0.685 0.000 1.930 96 A HA 0.198 4.517 4.320 -0.000 0.000 0.217 96 A C 2.134 179.760 177.584 0.069 0.000 1.175 96 A CA 1.349 53.272 52.037 -0.190 0.000 0.627 96 A CB -0.401 18.431 19.000 -0.280 0.000 0.815 96 A HN 0.258 nan 8.150 nan 0.000 0.443 97 F N -0.245 119.673 119.950 -0.052 0.000 2.163 97 F HA -0.046 4.481 4.527 -0.000 0.000 0.297 97 F C 2.463 178.349 175.800 0.143 0.000 1.094 97 F CA 0.567 58.613 58.000 0.077 0.000 1.290 97 F CB -1.146 37.779 39.000 -0.127 0.000 1.017 97 F HN 0.019 nan 8.300 nan 0.000 0.483 98 V N -0.887 119.125 119.914 0.164 0.000 2.358 98 V HA -0.222 3.898 4.120 -0.000 0.000 0.246 98 V C 2.343 178.510 176.094 0.122 0.000 1.047 98 V CA 1.956 64.307 62.300 0.086 0.000 1.035 98 V CB -0.960 30.862 31.823 -0.002 0.000 0.658 98 V HN 0.268 nan 8.190 nan 0.000 0.452 99 S N -1.317 114.494 115.700 0.185 0.000 2.399 99 S HA -0.208 4.262 4.470 -0.000 0.000 0.231 99 S C 1.581 176.362 174.600 0.302 0.000 1.022 99 S CA 1.270 59.642 58.200 0.287 0.000 0.983 99 S CB -0.359 63.104 63.200 0.438 0.000 0.803 99 S HN 0.781 nan 8.310 nan 0.000 0.480 100 W N 2.080 123.507 121.300 0.211 0.000 2.388 100 W HA -0.073 4.587 4.660 -0.000 0.000 0.294 100 W C 2.312 178.966 176.519 0.225 0.000 1.212 100 W CA 1.125 58.611 57.345 0.236 0.000 1.271 100 W CB -0.344 29.305 29.460 0.315 0.000 1.126 100 W HN 0.348 nan 8.180 nan 0.000 0.535 101 A N 0.426 123.510 122.820 0.440 0.000 1.854 101 A HA -0.164 4.156 4.320 -0.000 0.000 0.214 101 A C 1.815 179.404 177.584 0.008 0.000 1.192 101 A CA 1.319 53.537 52.037 0.300 0.000 0.611 101 A CB -1.157 18.014 19.000 0.284 0.000 0.832 101 A HN 0.182 nan 8.150 nan 0.000 0.442 102 L N -0.000 121.115 121.223 -0.180 0.000 2.127 102 L HA -0.135 4.205 4.340 -0.000 0.000 0.211 102 L C 2.509 179.188 176.870 -0.319 0.000 1.089 102 L CA 2.138 56.661 54.840 -0.527 0.000 0.757 102 L CB -0.980 40.209 42.059 -1.450 0.000 0.899 102 L HN 0.561 nan 8.230 nan 0.000 0.434 103 R N -0.327 120.096 120.500 -0.129 0.000 2.092 103 R HA -0.135 4.205 4.340 -0.000 0.000 0.231 103 R C 2.095 178.363 176.300 -0.053 0.000 1.119 103 R CA 1.231 57.345 56.100 0.024 0.000 0.970 103 R CB -0.033 30.229 30.300 -0.064 0.000 0.864 103 R HN 0.427 nan 8.270 nan 0.000 0.440 104 E N -0.146 119.976 120.200 -0.131 0.000 2.077 104 E HA -0.158 4.192 4.350 -0.000 0.000 0.193 104 E C 2.002 178.615 176.600 0.022 0.000 0.989 104 E CA 1.557 57.906 56.400 -0.084 0.000 0.800 104 E CB 0.049 29.723 29.700 -0.045 0.000 0.746 104 E HN 0.163 nan 8.360 nan 0.000 0.452 105 V N 1.818 121.755 119.914 0.037 0.000 2.255 105 V HA -0.303 3.817 4.120 -0.000 0.000 0.247 105 V C 2.131 178.299 176.094 0.123 0.000 1.051 105 V CA 2.026 64.384 62.300 0.097 0.000 1.018 105 V CB -0.595 31.185 31.823 -0.071 0.000 0.641 105 V HN 0.262 nan 8.190 nan 0.000 0.445 106 E N -0.160 120.085 120.200 0.076 0.000 2.070 106 E HA -0.244 4.106 4.350 -0.000 0.000 0.197 106 E C 2.195 178.760 176.600 -0.059 0.000 1.004 106 E CA 1.797 58.239 56.400 0.070 0.000 0.805 106 E CB -0.290 29.513 29.700 0.171 0.000 0.744 106 E HN 0.572 nan 8.360 nan 0.000 0.451 107 I N 0.754 121.259 120.570 -0.109 0.000 2.264 107 I HA -0.329 3.841 4.170 -0.000 0.000 0.248 107 I C 2.532 178.615 176.117 -0.056 0.000 1.111 107 I CA 0.701 61.895 61.300 -0.178 0.000 1.382 107 I CB -0.306 37.622 38.000 -0.119 0.000 1.060 107 I HN 0.263 nan 8.210 nan 0.000 0.418 108 C N 0.698 120.020 119.300 0.037 0.000 2.432 108 C HA -0.144 4.316 4.460 -0.000 0.000 0.277 108 C C 2.901 177.906 174.990 0.026 0.000 1.249 108 C CA 0.858 59.905 59.018 0.048 0.000 1.725 108 C CB -1.192 26.655 27.740 0.180 0.000 2.028 108 C HN 0.446 nan 8.230 nan 0.000 0.477 109 R N 0.932 121.507 120.500 0.126 0.000 2.081 109 R HA -0.141 4.199 4.340 -0.000 0.000 0.235 109 R C 2.258 178.586 176.300 0.046 0.000 1.131 109 R CA 1.273 57.439 56.100 0.110 0.000 0.960 109 R CB -0.360 30.034 30.300 0.156 0.000 0.856 109 R HN 0.551 nan 8.270 nan 0.000 0.436 110 K N 1.106 121.509 120.400 0.006 0.000 2.097 110 K HA -0.068 4.252 4.320 -0.000 0.000 0.205 110 K C 1.766 178.405 176.600 0.064 0.000 1.050 110 K CA 1.065 57.363 56.287 0.019 0.000 0.938 110 K CB 0.099 32.566 32.500 -0.055 0.000 0.718 110 K HN 0.151 nan 8.250 nan 0.000 0.442 111 L N -0.453 120.791 121.223 0.035 0.000 2.558 111 L HA 0.127 4.467 4.340 -0.000 0.000 0.225 111 L C 1.032 177.922 176.870 0.034 0.000 1.128 111 L CA 0.491 55.361 54.840 0.050 0.000 0.868 111 L CB 0.181 42.228 42.059 -0.019 0.000 1.006 111 L HN 0.547 nan 8.230 nan 0.000 0.454 112 G N 1.542 110.343 108.800 0.002 0.000 2.160 112 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.251 112 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.251 112 G C 0.360 175.211 174.900 -0.083 0.000 1.008 112 G CA 0.672 45.755 45.100 -0.028 0.000 0.724 112 G HN 0.484 nan 8.290 nan 0.000 0.514 113 I N -1.885 118.615 120.570 -0.116 0.000 3.210 113 I HA 0.868 5.038 4.170 -0.000 0.000 0.316 113 I C 1.081 177.039 176.117 -0.265 0.000 1.067 113 I CA -0.791 60.428 61.300 -0.135 0.000 1.047 113 I CB 0.876 38.824 38.000 -0.087 0.000 1.352 113 I HN 0.145 nan 8.210 nan 0.000 0.565 114 G N 0.467 109.175 108.800 -0.154 0.000 2.634 114 G HA2 0.209 4.169 3.960 -0.000 0.000 0.255 114 G HA3 0.209 4.169 3.960 -0.000 0.000 0.255 114 G C -0.650 174.131 174.900 -0.197 0.000 1.205 114 G CA -0.359 44.638 45.100 -0.172 0.000 0.884 114 G HN 0.691 nan 8.290 nan 0.000 0.549 115 Y N -0.494 119.786 120.300 -0.034 0.000 2.532 115 Y HA 0.173 4.723 4.550 -0.000 0.000 0.283 115 Y C 2.075 177.982 175.900 0.012 0.000 1.181 115 Y CA -0.288 57.800 58.100 -0.019 0.000 1.256 115 Y CB -0.373 38.053 38.460 -0.056 0.000 1.112 115 Y HN 0.636 nan 8.280 nan 0.000 0.521 116 H N -0.447 118.722 119.070 0.165 0.000 2.319 116 H HA -0.196 4.360 4.556 -0.000 0.000 0.297 116 H C 2.063 177.559 175.328 0.281 0.000 1.097 116 H CA 2.300 58.469 56.048 0.202 0.000 1.285 116 H CB -0.306 29.513 29.762 0.095 0.000 1.368 116 H HN 0.301 nan 8.280 nan 0.000 0.495 117 I N 0.729 121.495 120.570 0.327 0.000 2.052 117 I HA -0.218 3.952 4.170 -0.000 0.000 0.235 117 I C -0.342 175.957 176.117 0.303 0.000 1.046 117 I CA 1.351 62.804 61.300 0.255 0.000 1.308 117 I CB -1.402 36.700 38.000 0.171 0.000 1.031 117 I HN 0.298 nan 8.210 nan 0.000 0.395 118 P HA -0.243 nan 4.420 nan 0.000 0.219 118 P C 1.781 179.294 177.300 0.355 0.000 1.146 118 P CA 1.735 65.039 63.100 0.340 0.000 0.808 118 P CB -0.283 31.564 31.700 0.246 0.000 0.779 119 F N 1.626 121.697 119.950 0.202 0.000 2.146 119 F HA -0.030 4.497 4.527 -0.000 0.000 0.298 119 F C 2.348 178.320 175.800 0.287 0.000 1.096 119 F CA 1.580 59.694 58.000 0.191 0.000 1.275 119 F CB -0.926 38.152 39.000 0.130 0.000 1.008 119 F HN -0.071 nan 8.300 nan 0.000 0.480 120 A N 0.283 123.219 122.820 0.193 0.000 1.898 120 A HA -0.181 4.139 4.320 -0.000 0.000 0.216 120 A C 2.153 179.842 177.584 0.175 0.000 1.181 120 A CA 1.486 53.541 52.037 0.030 0.000 0.620 120 A CB -1.640 17.422 19.000 0.104 0.000 0.819 120 A HN 0.525 nan 8.150 nan 0.000 0.442 121 F N 1.469 121.470 119.950 0.086 0.000 2.095 121 F HA -0.155 4.372 4.527 -0.000 0.000 0.298 121 F C 2.511 178.361 175.800 0.083 0.000 1.104 121 F CA 0.928 58.982 58.000 0.089 0.000 1.232 121 F CB -0.961 38.120 39.000 0.134 0.000 0.987 121 F HN 0.271 nan 8.300 nan 0.000 0.475 122 A N 0.106 122.891 122.820 -0.058 0.000 1.971 122 A HA -0.291 4.029 4.320 -0.000 0.000 0.222 122 A C 2.186 179.654 177.584 -0.193 0.000 1.182 122 A CA 2.161 54.066 52.037 -0.219 0.000 0.649 122 A CB -1.727 17.184 19.000 -0.149 0.000 0.818 122 A HN 0.430 nan 8.150 nan 0.000 0.458 123 F N -0.125 119.678 119.950 -0.245 0.000 2.171 123 F HA -0.102 4.425 4.527 -0.000 0.000 0.300 123 F C 2.729 178.475 175.800 -0.090 0.000 1.090 123 F CA 0.890 58.795 58.000 -0.157 0.000 1.293 123 F CB -0.617 38.291 39.000 -0.152 0.000 1.013 123 F HN 0.285 nan 8.300 nan 0.000 0.486 124 A N 0.434 123.299 122.820 0.076 0.000 1.855 124 A HA -0.135 4.185 4.320 -0.000 0.000 0.215 124 A C 2.255 179.792 177.584 -0.079 0.000 1.191 124 A CA 1.630 53.682 52.037 0.025 0.000 0.613 124 A CB -1.112 17.931 19.000 0.071 0.000 0.829 124 A HN 0.342 nan 8.150 nan 0.000 0.442 125 I N -0.128 120.261 120.570 -0.301 0.000 2.248 125 I HA -0.249 3.921 4.170 -0.000 0.000 0.248 125 I C 2.163 178.305 176.117 0.041 0.000 1.107 125 I CA 0.879 62.071 61.300 -0.181 0.000 1.373 125 I CB -0.320 37.491 38.000 -0.316 0.000 1.055 125 I HN 0.237 nan 8.210 nan 0.000 0.418 126 L N 0.376 121.590 121.223 -0.016 0.000 2.217 126 L HA -0.102 4.238 4.340 -0.000 0.000 0.211 126 L C 2.722 179.671 176.870 0.132 0.000 1.107 126 L CA 1.680 56.559 54.840 0.064 0.000 0.783 126 L CB -1.289 40.709 42.059 -0.101 0.000 0.919 126 L HN 0.252 nan 8.230 nan 0.000 0.442 127 A N -0.819 122.073 122.820 0.119 0.000 1.855 127 A HA -0.256 4.064 4.320 -0.000 0.000 0.213 127 A C 2.198 179.905 177.584 0.205 0.000 1.195 127 A CA 1.082 53.212 52.037 0.155 0.000 0.610 127 A CB -0.872 18.224 19.000 0.161 0.000 0.837 127 A HN 0.415 nan 8.150 nan 0.000 0.444 128 Y N 0.311 120.667 120.300 0.094 0.000 2.097 128 Y HA -0.219 4.331 4.550 -0.000 0.000 0.282 128 Y C 1.876 177.867 175.900 0.152 0.000 1.152 128 Y CA 1.937 60.133 58.100 0.160 0.000 1.136 128 Y CB -0.566 37.961 38.460 0.112 0.000 0.975 128 Y HN 0.172 nan 8.280 nan 0.000 0.498 129 L N 0.300 121.474 121.223 -0.081 0.000 2.187 129 L HA -0.214 4.126 4.340 -0.000 0.000 0.213 129 L C 2.402 179.073 176.870 -0.333 0.000 1.100 129 L CA 2.356 56.976 54.840 -0.367 0.000 0.765 129 L CB -1.320 40.576 42.059 -0.271 0.000 0.904 129 L HN 0.348 nan 8.230 nan 0.000 0.437 130 T N -1.028 113.566 114.554 0.067 0.000 2.867 130 T HA -0.095 4.255 4.350 -0.000 0.000 0.268 130 T C 1.930 176.734 174.700 0.173 0.000 1.057 130 T CA 1.050 63.307 62.100 0.262 0.000 1.136 130 T CB -0.060 68.964 68.868 0.259 0.000 0.874 130 T HN 0.229 nan 8.240 nan 0.000 0.466 131 L N 0.151 121.464 121.223 0.150 0.000 2.127 131 L HA 0.054 4.394 4.340 -0.000 0.000 0.203 131 L C 2.507 179.480 176.870 0.173 0.000 1.080 131 L CA 0.715 55.705 54.840 0.250 0.000 0.768 131 L CB -0.346 41.939 42.059 0.376 0.000 0.924 131 L HN 0.110 nan 8.230 nan 0.000 0.444 132 V N -0.590 119.304 119.914 -0.033 0.000 2.725 132 V HA -0.112 4.008 4.120 -0.000 0.000 0.247 132 V C 1.813 177.979 176.094 0.119 0.000 1.058 132 V CA 1.224 63.503 62.300 -0.036 0.000 1.080 132 V CB 0.680 32.213 31.823 -0.483 0.000 0.713 132 V HN 0.310 nan 8.190 nan 0.000 0.465 133 L N -2.335 118.825 121.223 -0.107 0.000 2.675 133 L HA 0.172 4.512 4.340 -0.000 0.000 0.178 133 L C 2.286 179.122 176.870 -0.057 0.000 1.135 133 L CA 0.736 55.533 54.840 -0.071 0.000 0.855 133 L CB -0.040 41.742 42.059 -0.462 0.000 1.235 133 L HN 0.199 nan 8.230 nan 0.000 0.499 134 F N 0.772 120.772 119.950 0.084 0.000 2.075 134 F HA -0.159 4.368 4.527 -0.000 0.000 0.297 134 F C 2.796 178.621 175.800 0.041 0.000 1.113 134 F CA 1.545 59.572 58.000 0.046 0.000 1.218 134 F CB -1.025 37.990 39.000 0.025 0.000 0.984 134 F HN 0.044 nan 8.300 nan 0.000 0.472 135 R N 0.260 120.907 120.500 0.245 0.000 2.073 135 R HA -0.133 4.207 4.340 -0.000 0.000 0.234 135 R C -0.505 175.869 176.300 0.122 0.000 1.134 135 R CA 1.657 57.860 56.100 0.172 0.000 0.952 135 R CB -1.447 28.975 30.300 0.203 0.000 0.850 135 R HN 0.161 nan 8.270 nan 0.000 0.433 136 P HA -0.167 nan 4.420 nan 0.000 0.215 136 P C 1.387 178.645 177.300 -0.070 0.000 1.157 136 P CA 1.222 64.384 63.100 0.104 0.000 0.874 136 P CB 0.018 31.798 31.700 0.134 0.000 0.790 137 V N -0.837 118.995 119.914 -0.137 0.000 2.255 137 V HA -0.288 3.832 4.120 -0.000 0.000 0.247 137 V C 2.392 178.451 176.094 -0.058 0.000 1.051 137 V CA 2.053 64.245 62.300 -0.180 0.000 1.018 137 V CB -1.174 30.607 31.823 -0.070 0.000 0.641 137 V HN 0.110 nan 8.190 nan 0.000 0.445 138 M N -1.347 118.261 119.600 0.013 0.000 2.346 138 M HA -0.201 4.278 4.480 -0.000 0.000 0.263 138 M C 1.955 178.254 176.300 -0.001 0.000 1.064 138 M CA 1.813 57.124 55.300 0.019 0.000 1.083 138 M CB -0.308 32.315 32.600 0.039 0.000 1.399 138 M HN 0.327 nan 8.290 nan 0.000 0.435 139 M N -1.339 118.247 119.600 -0.023 0.000 2.502 139 M HA 0.180 4.660 4.480 -0.000 0.000 0.243 139 M C 1.209 177.544 176.300 0.059 0.000 1.130 139 M CA 0.509 55.763 55.300 -0.077 0.000 1.055 139 M CB 0.486 32.861 32.600 -0.375 0.000 1.457 139 M HN 0.506 nan 8.290 nan 0.000 0.488 140 G N 1.400 110.215 108.800 0.024 0.000 2.143 140 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.249 140 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.249 140 G C -0.014 174.873 174.900 -0.021 0.000 0.981 140 G CA 0.131 45.230 45.100 -0.002 0.000 0.665 140 G HN 0.737 nan 8.290 nan 0.000 0.528 141 A N -1.552 121.282 122.820 0.023 0.000 2.491 141 A HA 0.585 4.904 4.320 -0.000 0.000 0.293 141 A C 0.267 177.789 177.584 -0.103 0.000 1.047 141 A CA 0.172 52.154 52.037 -0.092 0.000 0.735 141 A CB 0.159 19.106 19.000 -0.088 0.000 1.281 141 A HN 0.664 nan 8.150 nan 0.000 0.398 142 W N 2.121 123.437 121.300 0.026 0.000 2.424 142 W HA -0.014 4.646 4.660 -0.000 0.000 0.264 142 W C 2.012 178.370 176.519 -0.268 0.000 1.229 142 W CA 1.196 58.491 57.345 -0.084 0.000 1.208 142 W CB 0.195 29.604 29.460 -0.084 0.000 1.127 142 W HN 0.912 nan 8.180 nan 0.000 0.588 143 G N -0.229 108.527 108.800 -0.072 0.000 2.450 143 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.220 143 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.220 143 G C 0.946 175.750 174.900 -0.160 0.000 1.130 143 G CA 0.793 45.769 45.100 -0.207 0.000 0.760 143 G HN 0.294 nan 8.290 nan 0.000 0.557 144 Y N 1.330 121.677 120.300 0.079 0.000 2.574 144 Y HA 0.361 4.911 4.550 -0.000 0.000 0.294 144 Y C 2.166 178.247 175.900 0.301 0.000 1.142 144 Y CA -0.489 57.733 58.100 0.204 0.000 1.314 144 Y CB -0.434 38.132 38.460 0.177 0.000 0.991 144 Y HN 0.273 nan 8.280 nan 0.000 0.555 145 A N 0.579 123.510 122.820 0.185 0.000 2.296 145 A HA 0.420 4.740 4.320 -0.000 0.000 0.264 145 A C -0.083 177.306 177.584 -0.325 0.000 1.097 145 A CA -0.563 51.475 52.037 0.002 0.000 0.811 145 A CB -0.302 18.637 19.000 -0.102 0.000 1.072 145 A HN 0.275 nan 8.150 nan 0.000 0.495 146 F N -0.372 119.076 119.950 -0.837 0.000 2.380 146 F HA 0.733 5.260 4.527 -0.000 0.000 0.321 146 F C -2.462 172.978 175.800 -0.600 0.000 1.103 146 F CA -3.121 54.079 58.000 -1.332 0.000 1.067 146 F CB 0.456 38.426 39.000 -1.716 0.000 1.265 146 F HN 0.277 nan 8.300 nan 0.000 0.517 147 P HA 0.154 nan 4.420 nan 0.000 0.292 147 P C -1.692 175.592 177.300 -0.027 0.000 1.283 147 P CA -0.279 62.581 63.100 -0.400 0.000 0.835 147 P CB 0.937 32.252 31.700 -0.640 0.000 1.017 148 Y N 1.662 121.966 120.300 0.007 0.000 2.585 148 Y HA 0.534 5.084 4.550 -0.000 0.000 0.354 148 Y C 1.428 177.315 175.900 -0.023 0.000 1.024 148 Y CA -0.266 57.845 58.100 0.018 0.000 1.321 148 Y CB -0.197 38.258 38.460 -0.008 0.000 1.151 148 Y HN 0.538 nan 8.280 nan 0.000 0.525 149 G N 2.555 111.447 108.800 0.153 0.000 2.682 149 G HA2 0.277 4.237 3.960 -0.000 0.000 0.300 149 G HA3 0.277 4.237 3.960 -0.000 0.000 0.300 149 G C 0.277 175.292 174.900 0.192 0.000 1.396 149 G CA -0.800 44.379 45.100 0.132 0.000 1.104 149 G HN 0.535 nan 8.290 nan 0.000 0.587 150 I N -0.008 120.612 120.570 0.084 0.000 2.143 150 I HA -0.283 3.887 4.170 -0.000 0.000 0.245 150 I C 2.021 178.026 176.117 -0.188 0.000 1.068 150 I CA 2.146 63.396 61.300 -0.084 0.000 1.326 150 I CB 0.015 37.857 38.000 -0.263 0.000 1.028 150 I HN 0.672 nan 8.210 nan 0.000 0.412 151 W N -0.176 121.262 121.300 0.230 0.000 2.699 151 W HA -0.036 4.624 4.660 -0.000 0.000 0.265 151 W C 2.894 179.514 176.519 0.169 0.000 1.210 151 W CA 0.873 58.311 57.345 0.155 0.000 1.414 151 W CB -0.851 28.679 29.460 0.117 0.000 1.043 151 W HN 0.079 nan 8.180 nan 0.000 0.599 152 T N -1.150 113.646 114.554 0.404 0.000 2.737 152 T HA -0.375 3.975 4.350 -0.000 0.000 0.269 152 T C 1.704 176.620 174.700 0.359 0.000 1.040 152 T CA 1.939 64.238 62.100 0.332 0.000 1.142 152 T CB -1.006 67.972 68.868 0.184 0.000 0.861 152 T HN 0.402 nan 8.240 nan 0.000 0.456 153 H N 1.572 120.777 119.070 0.224 0.000 2.462 153 H HA 0.139 4.694 4.556 -0.000 0.000 0.292 153 H C 2.139 177.649 175.328 0.303 0.000 1.049 153 H CA 0.828 57.042 56.048 0.277 0.000 1.334 153 H CB -0.589 29.293 29.762 0.200 0.000 1.404 153 H HN 0.362 nan 8.280 nan 0.000 0.544 154 L N 0.813 121.915 121.223 -0.203 0.000 2.109 154 L HA -0.120 4.220 4.340 -0.000 0.000 0.207 154 L C 2.043 178.980 176.870 0.111 0.000 1.086 154 L CA 1.356 56.116 54.840 -0.135 0.000 0.760 154 L CB -0.371 41.671 42.059 -0.028 0.000 0.910 154 L HN 0.192 nan 8.230 nan 0.000 0.437 155 D N -0.615 119.914 120.400 0.216 0.000 2.117 155 D HA -0.241 4.399 4.640 -0.000 0.000 0.197 155 D C 1.755 178.185 176.300 0.217 0.000 0.987 155 D CA 1.066 55.197 54.000 0.219 0.000 0.829 155 D CB -0.291 40.660 40.800 0.253 0.000 0.961 155 D HN 0.406 nan 8.370 nan 0.000 0.460 156 W N 1.770 123.148 121.300 0.131 0.000 2.338 156 W HA -0.226 4.434 4.660 -0.000 0.000 0.304 156 W C 2.052 178.620 176.519 0.081 0.000 1.212 156 W CA 1.328 58.758 57.345 0.142 0.000 1.264 156 W CB -0.303 29.281 29.460 0.207 0.000 1.142 156 W HN -0.232 nan 8.180 nan 0.000 0.512 157 V N -0.050 119.913 119.914 0.082 0.000 2.270 157 V HA -0.323 3.797 4.120 -0.000 0.000 0.245 157 V C 2.499 178.429 176.094 -0.275 0.000 1.043 157 V CA 2.161 64.342 62.300 -0.198 0.000 1.014 157 V CB -1.486 30.333 31.823 -0.008 0.000 0.645 157 V HN 0.294 nan 8.190 nan 0.000 0.447 158 S N 0.399 116.045 115.700 -0.090 0.000 2.359 158 S HA -0.259 4.211 4.470 -0.000 0.000 0.222 158 S C 1.950 176.565 174.600 0.024 0.000 1.038 158 S CA 2.155 60.351 58.200 -0.007 0.000 1.051 158 S CB -0.522 62.761 63.200 0.137 0.000 0.944 158 S HN 0.671 nan 8.310 nan 0.000 0.433 159 N N 0.402 119.104 118.700 0.003 0.000 2.166 159 N HA -0.063 4.677 4.740 -0.000 0.000 0.186 159 N C 1.790 177.240 175.510 -0.100 0.000 1.019 159 N CA 1.706 54.761 53.050 0.008 0.000 0.856 159 N CB -0.984 37.508 38.487 0.008 0.000 0.993 159 N HN 0.453 nan 8.380 nan 0.000 0.426 160 T N 0.216 114.559 114.554 -0.351 0.000 2.737 160 T HA -0.043 4.306 4.350 -0.000 0.000 0.265 160 T C 1.980 176.555 174.700 -0.209 0.000 1.038 160 T CA 1.347 63.211 62.100 -0.395 0.000 1.144 160 T CB -0.628 67.649 68.868 -0.985 0.000 0.866 160 T HN 0.360 nan 8.240 nan 0.000 0.434 161 G N 0.298 108.855 108.800 -0.405 0.000 2.433 161 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.216 161 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.216 161 G C 1.162 176.078 174.900 0.026 0.000 1.186 161 G CA 0.466 45.323 45.100 -0.404 0.000 0.779 161 G HN 0.459 nan 8.290 nan 0.000 0.543 162 Y N 1.610 121.948 120.300 0.063 0.000 2.569 162 Y HA -0.022 4.528 4.550 -0.000 0.000 0.293 162 Y C 3.088 179.028 175.900 0.068 0.000 1.144 162 Y CA 1.082 59.235 58.100 0.089 0.000 1.321 162 Y CB -0.601 37.876 38.460 0.027 0.000 0.982 162 Y HN 0.120 nan 8.280 nan 0.000 0.558 163 T N -1.279 113.360 114.554 0.142 0.000 2.962 163 T HA -0.178 4.172 4.350 -0.000 0.000 0.270 163 T C 0.371 174.829 174.700 -0.404 0.000 1.088 163 T CA 1.317 63.316 62.100 -0.169 0.000 1.127 163 T CB -0.343 68.325 68.868 -0.334 0.000 0.883 163 T HN 0.359 nan 8.240 nan 0.000 0.493 164 Y N 0.310 120.786 120.300 0.294 0.000 2.696 164 Y HA 0.490 5.040 4.550 -0.000 0.000 0.260 164 Y C 1.495 177.620 175.900 0.374 0.000 1.165 164 Y CA -0.409 57.897 58.100 0.343 0.000 1.189 164 Y CB 0.091 38.845 38.460 0.489 0.000 1.180 164 Y HN 0.272 nan 8.280 nan 0.000 0.538 165 G N 1.265 110.302 108.800 0.394 0.000 2.520 165 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.248 165 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.248 165 G C -0.517 174.635 174.900 0.421 0.000 1.161 165 G CA -0.250 45.079 45.100 0.381 0.000 0.946 165 G HN 0.338 nan 8.290 nan 0.000 0.565 166 N N 1.076 120.011 118.700 0.391 0.000 2.437 166 N HA 0.467 5.207 4.740 -0.000 0.000 0.243 166 N C 0.762 176.432 175.510 0.267 0.000 1.041 166 N CA -0.523 52.676 53.050 0.248 0.000 0.940 166 N CB 0.337 39.017 38.487 0.321 0.000 1.133 166 N HN 0.396 nan 8.380 nan 0.000 0.506 167 F N 2.971 122.854 119.950 -0.112 0.000 2.449 167 F HA -0.111 4.416 4.527 -0.000 0.000 0.299 167 F C 1.674 177.272 175.800 -0.336 0.000 1.092 167 F CA 1.148 59.032 58.000 -0.194 0.000 1.446 167 F CB -0.188 38.564 39.000 -0.414 0.000 1.084 167 F HN 0.748 nan 8.300 nan 0.000 0.567 168 H N -2.824 116.146 119.070 -0.167 0.000 2.460 168 H HA -0.235 4.321 4.556 -0.000 0.000 0.297 168 H C 1.336 176.454 175.328 -0.351 0.000 1.103 168 H CA 1.303 57.207 56.048 -0.240 0.000 1.292 168 H CB -0.134 29.472 29.762 -0.260 0.000 1.376 168 H HN 0.280 nan 8.280 nan 0.000 0.531 169 Y N 0.289 120.600 120.300 0.018 0.000 2.529 169 Y HA -0.041 4.509 4.550 -0.000 0.000 0.290 169 Y C 1.110 176.977 175.900 -0.055 0.000 1.177 169 Y CA -0.180 58.009 58.100 0.149 0.000 1.305 169 Y CB 0.011 38.685 38.460 0.356 0.000 1.047 169 Y HN 0.142 nan 8.280 nan 0.000 0.522 170 N N 2.743 120.996 118.700 -0.746 0.000 2.416 170 N HA -0.020 4.720 4.740 -0.000 0.000 0.265 170 N C -1.740 173.228 175.510 -0.903 0.000 1.195 170 N CA -1.474 50.500 53.050 -1.794 0.000 0.943 170 N CB 1.085 38.162 38.487 -2.350 0.000 1.115 170 N HN 0.062 nan 8.380 nan 0.000 0.481 171 P HA -0.153 nan 4.420 nan 0.000 0.216 171 P C 0.869 177.916 177.300 -0.422 0.000 1.150 171 P CA 1.203 64.009 63.100 -0.490 0.000 0.837 171 P CB 0.153 31.321 31.700 -0.887 0.000 0.786 172 A N -0.122 122.381 122.820 -0.527 0.000 1.933 172 A HA -0.235 4.085 4.320 -0.000 0.000 0.218 172 A C 2.466 179.960 177.584 -0.150 0.000 1.175 172 A CA 1.499 53.391 52.037 -0.242 0.000 0.628 172 A CB -2.007 16.869 19.000 -0.207 0.000 0.814 172 A HN 0.232 nan 8.150 nan 0.000 0.444 173 H N -0.513 118.346 119.070 -0.351 0.000 2.353 173 H HA -0.081 4.475 4.556 -0.000 0.000 0.300 173 H C 2.012 177.230 175.328 -0.183 0.000 1.090 173 H CA 2.115 58.035 56.048 -0.212 0.000 1.327 173 H CB -0.126 29.441 29.762 -0.326 0.000 1.383 173 H HN 0.494 nan 8.280 nan 0.000 0.508 174 M N -0.122 119.395 119.600 -0.138 0.000 2.086 174 M HA -0.151 4.329 4.480 -0.000 0.000 0.261 174 M C 2.631 178.759 176.300 -0.285 0.000 1.067 174 M CA 1.366 56.552 55.300 -0.191 0.000 1.116 174 M CB -0.147 32.372 32.600 -0.135 0.000 1.348 174 M HN 0.194 nan 8.290 nan 0.000 0.407 175 I N 0.133 120.510 120.570 -0.322 0.000 2.163 175 I HA -0.294 3.876 4.170 -0.000 0.000 0.243 175 I C 2.747 178.640 176.117 -0.373 0.000 1.085 175 I CA 1.312 62.311 61.300 -0.501 0.000 1.347 175 I CB -0.637 36.907 38.000 -0.760 0.000 1.044 175 I HN 0.278 nan 8.210 nan 0.000 0.408 176 A N 1.257 123.999 122.820 -0.129 0.000 1.873 176 A HA -0.239 4.081 4.320 -0.000 0.000 0.218 176 A C 2.303 179.867 177.584 -0.033 0.000 1.193 176 A CA 1.879 53.962 52.037 0.078 0.000 0.629 176 A CB -1.024 18.034 19.000 0.096 0.000 0.826 176 A HN 0.405 nan 8.150 nan 0.000 0.447 177 I N -0.107 120.323 120.570 -0.234 0.000 2.163 177 I HA -0.279 3.891 4.170 -0.000 0.000 0.243 177 I C 2.724 178.493 176.117 -0.580 0.000 1.085 177 I CA 1.620 62.644 61.300 -0.459 0.000 1.347 177 I CB -0.427 37.201 38.000 -0.619 0.000 1.044 177 I HN 0.269 nan 8.210 nan 0.000 0.408 178 S N 0.672 116.101 115.700 -0.452 0.000 2.370 178 S HA -0.180 4.290 4.470 -0.000 0.000 0.226 178 S C 1.840 176.275 174.600 -0.275 0.000 1.033 178 S CA 1.520 59.492 58.200 -0.379 0.000 1.011 178 S CB -0.439 62.483 63.200 -0.463 0.000 0.852 178 S HN 0.254 nan 8.310 nan 0.000 0.457 179 F N 0.751 120.591 119.950 -0.183 0.000 2.134 179 F HA 0.013 4.540 4.527 -0.000 0.000 0.299 179 F C 1.935 177.651 175.800 -0.140 0.000 1.097 179 F CA 0.487 58.388 58.000 -0.166 0.000 1.264 179 F CB -0.919 37.954 39.000 -0.212 0.000 1.001 179 F HN 0.129 nan 8.300 nan 0.000 0.479 180 F N -0.925 119.061 119.950 0.061 0.000 2.134 180 F HA -0.213 4.314 4.527 -0.000 0.000 0.299 180 F C 2.299 178.216 175.800 0.194 0.000 1.097 180 F CA 1.177 59.215 58.000 0.064 0.000 1.264 180 F CB -1.048 37.930 39.000 -0.038 0.000 1.001 180 F HN -0.132 nan 8.300 nan 0.000 0.479 181 F N 0.169 120.243 119.950 0.207 0.000 2.113 181 F HA -0.149 4.378 4.527 -0.000 0.000 0.297 181 F C 2.623 178.473 175.800 0.084 0.000 1.103 181 F CA 1.477 59.541 58.000 0.106 0.000 1.248 181 F CB -1.916 37.108 39.000 0.040 0.000 0.999 181 F HN -0.120 nan 8.300 nan 0.000 0.475 182 T N -0.030 114.680 114.554 0.259 0.000 2.720 182 T HA -0.268 4.082 4.350 -0.000 0.000 0.268 182 T C 1.784 176.581 174.700 0.162 0.000 1.037 182 T CA 1.767 63.965 62.100 0.163 0.000 1.144 182 T CB -0.629 68.298 68.868 0.098 0.000 0.864 182 T HN 0.215 nan 8.240 nan 0.000 0.444 183 N N 1.318 120.126 118.700 0.180 0.000 2.025 183 N HA -0.107 4.633 4.740 -0.000 0.000 0.194 183 N C 2.005 177.604 175.510 0.148 0.000 1.044 183 N CA 1.646 54.782 53.050 0.143 0.000 0.851 183 N CB -0.503 38.063 38.487 0.132 0.000 1.036 183 N HN 0.337 nan 8.380 nan 0.000 0.422 184 A N 0.260 123.196 122.820 0.193 0.000 1.948 184 A HA -0.143 4.177 4.320 -0.000 0.000 0.220 184 A C 2.141 179.797 177.584 0.120 0.000 1.177 184 A CA 1.596 53.727 52.037 0.157 0.000 0.636 184 A CB -0.995 18.108 19.000 0.172 0.000 0.815 184 A HN 0.472 nan 8.150 nan 0.000 0.449 185 L N -0.294 121.005 121.223 0.127 0.000 2.017 185 L HA -0.020 4.320 4.340 -0.000 0.000 0.208 185 L C 2.575 179.511 176.870 0.110 0.000 1.073 185 L CA 2.370 57.275 54.840 0.109 0.000 0.745 185 L CB -1.113 41.013 42.059 0.111 0.000 0.894 185 L HN 0.315 nan 8.230 nan 0.000 0.432 186 A N -0.532 122.349 122.820 0.102 0.000 1.902 186 A HA -0.178 4.142 4.320 -0.000 0.000 0.217 186 A C 2.271 179.902 177.584 0.080 0.000 1.181 186 A CA 1.835 53.916 52.037 0.074 0.000 0.623 186 A CB -1.049 17.977 19.000 0.043 0.000 0.818 186 A HN 0.508 nan 8.150 nan 0.000 0.443 187 L N -0.224 121.051 121.223 0.086 0.000 2.046 187 L HA -0.094 4.246 4.340 -0.000 0.000 0.208 187 L C 2.685 179.609 176.870 0.090 0.000 1.077 187 L CA 2.219 57.116 54.840 0.096 0.000 0.747 187 L CB -0.697 41.416 42.059 0.090 0.000 0.896 187 L HN 0.348 nan 8.230 nan 0.000 0.432 188 A N -1.009 121.861 122.820 0.083 0.000 1.898 188 A HA -0.149 4.171 4.320 -0.000 0.000 0.216 188 A C 2.157 179.789 177.584 0.080 0.000 1.181 188 A CA 1.734 53.811 52.037 0.068 0.000 0.620 188 A CB -0.856 18.186 19.000 0.068 0.000 0.819 188 A HN 0.397 nan 8.150 nan 0.000 0.442 189 L N -0.679 120.617 121.223 0.122 0.000 1.994 189 L HA -0.157 4.183 4.340 -0.000 0.000 0.208 189 L C 2.402 179.338 176.870 0.111 0.000 1.071 189 L CA 2.551 57.500 54.840 0.182 0.000 0.745 189 L CB -1.335 40.864 42.059 0.232 0.000 0.892 189 L HN 0.682 nan 8.230 nan 0.000 0.431 190 H N -0.788 118.259 119.070 -0.038 0.000 2.267 190 H HA -0.113 4.443 4.556 -0.000 0.000 0.297 190 H C 2.057 177.351 175.328 -0.057 0.000 1.080 190 H CA 1.945 57.932 56.048 -0.102 0.000 1.278 190 H CB -0.690 28.972 29.762 -0.167 0.000 1.365 190 H HN 0.303 nan 8.280 nan 0.000 0.489 191 G N -0.187 108.487 108.800 -0.211 0.000 2.442 191 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.219 191 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.219 191 G C 1.897 176.693 174.900 -0.173 0.000 1.141 191 G CA 1.186 46.142 45.100 -0.239 0.000 0.763 191 G HN 0.663 nan 8.290 nan 0.000 0.554 192 A N 0.045 122.813 122.820 -0.087 0.000 1.930 192 A HA 0.162 4.481 4.320 -0.000 0.000 0.217 192 A C 2.318 179.841 177.584 -0.101 0.000 1.175 192 A CA 1.522 53.521 52.037 -0.064 0.000 0.627 192 A CB -0.332 18.669 19.000 0.001 0.000 0.815 192 A HN 0.381 nan 8.150 nan 0.000 0.443 193 L N -0.108 121.066 121.223 -0.082 0.000 2.005 193 L HA -0.075 4.265 4.340 -0.000 0.000 0.207 193 L C 2.453 179.249 176.870 -0.124 0.000 1.072 193 L CA 1.818 56.606 54.840 -0.087 0.000 0.744 193 L CB -0.601 41.470 42.059 0.020 0.000 0.895 193 L HN 0.159 nan 8.230 nan 0.000 0.433 194 V N -0.474 119.336 119.914 -0.174 0.000 2.282 194 V HA -0.312 3.808 4.120 -0.000 0.000 0.249 194 V C 2.541 178.564 176.094 -0.118 0.000 1.057 194 V CA 1.704 63.916 62.300 -0.146 0.000 1.032 194 V CB -0.706 30.985 31.823 -0.220 0.000 0.645 194 V HN 0.346 nan 8.190 nan 0.000 0.447 195 L N 0.958 122.103 121.223 -0.130 0.000 2.093 195 L HA -0.114 4.226 4.340 -0.000 0.000 0.208 195 L C 2.752 179.559 176.870 -0.105 0.000 1.085 195 L CA 2.324 57.103 54.840 -0.102 0.000 0.755 195 L CB -1.153 40.851 42.059 -0.091 0.000 0.904 195 L HN 0.586 nan 8.230 nan 0.000 0.435 196 S N -1.163 114.456 115.700 -0.135 0.000 2.423 196 S HA -0.088 4.382 4.470 -0.000 0.000 0.231 196 S C 2.015 176.526 174.600 -0.149 0.000 1.014 196 S CA 0.808 58.910 58.200 -0.164 0.000 0.965 196 S CB -0.400 62.639 63.200 -0.268 0.000 0.785 196 S HN 0.311 nan 8.310 nan 0.000 0.495 197 A N 1.423 124.169 122.820 -0.124 0.000 1.943 197 A HA 0.648 4.968 4.320 -0.000 0.000 0.213 197 A C 2.408 179.939 177.584 -0.089 0.000 1.181 197 A CA 0.949 52.926 52.037 -0.100 0.000 0.653 197 A CB -1.102 17.867 19.000 -0.051 0.000 0.833 197 A HN 0.777 nan 8.150 nan 0.000 0.451 198 A N -0.266 122.508 122.820 -0.076 0.000 2.016 198 A HA 0.026 4.346 4.320 -0.000 0.000 0.217 198 A C 0.923 178.468 177.584 -0.064 0.000 1.162 198 A CA 0.715 52.715 52.037 -0.061 0.000 0.662 198 A CB -0.148 18.821 19.000 -0.052 0.000 0.812 198 A HN 0.449 nan 8.150 nan 0.000 0.450 199 N N 1.036 119.692 118.700 -0.073 0.000 2.990 199 N HA 0.226 4.966 4.740 -0.000 0.000 0.288 199 N C -2.860 172.604 175.510 -0.076 0.000 1.624 199 N CA -0.949 52.061 53.050 -0.066 0.000 0.961 199 N CB 1.018 39.471 38.487 -0.057 0.000 1.259 199 N HN 0.391 nan 8.380 nan 0.000 0.489 200 P HA 0.024 nan 4.420 nan 0.000 0.280 200 P C -0.063 177.197 177.300 -0.067 0.000 1.278 200 P CA -0.085 62.959 63.100 -0.094 0.000 0.787 200 P CB 1.112 32.742 31.700 -0.115 0.000 1.163 201 E N -0.244 119.921 120.200 -0.058 0.000 2.442 201 E HA -0.041 4.309 4.350 -0.000 0.000 0.262 201 E C 0.551 177.129 176.600 -0.036 0.000 1.004 201 E CA 0.032 56.407 56.400 -0.040 0.000 0.928 201 E CB 0.156 29.838 29.700 -0.030 0.000 0.937 201 E HN 0.278 nan 8.360 nan 0.000 0.446 202 K N 1.341 121.724 120.400 -0.029 0.000 2.511 202 K HA -0.159 4.161 4.320 -0.000 0.000 0.277 202 K C 0.837 177.424 176.600 -0.022 0.000 1.025 202 K CA 1.170 57.443 56.287 -0.025 0.000 1.112 202 K CB -0.158 32.331 32.500 -0.019 0.000 0.859 202 K HN 0.775 nan 8.250 nan 0.000 0.485 203 G N 3.206 111.993 108.800 -0.023 0.000 2.234 203 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.235 203 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.235 203 G C -0.224 174.662 174.900 -0.023 0.000 0.997 203 G CA 0.211 45.299 45.100 -0.020 0.000 0.623 203 G HN 0.601 nan 8.290 nan 0.000 0.514 204 K N 1.115 121.496 120.400 -0.032 0.000 2.087 204 K HA 0.518 4.838 4.320 -0.000 0.000 0.255 204 K C 0.242 176.814 176.600 -0.047 0.000 0.988 204 K CA -0.557 55.706 56.287 -0.040 0.000 0.915 204 K CB 1.020 33.488 32.500 -0.053 0.000 1.043 204 K HN 0.400 nan 8.250 nan 0.000 0.457 205 E N 1.579 121.750 120.200 -0.048 0.000 2.383 205 E HA 0.031 4.381 4.350 -0.000 0.000 0.264 205 E C -0.169 176.385 176.600 -0.076 0.000 1.050 205 E CA -0.168 56.204 56.400 -0.046 0.000 0.896 205 E CB 0.553 30.236 29.700 -0.028 0.000 0.982 205 E HN 0.285 nan 8.360 nan 0.000 0.424 206 M N 2.337 121.899 119.600 -0.063 0.000 2.240 206 M HA -0.088 4.392 4.480 -0.000 0.000 0.346 206 M C 0.520 176.750 176.300 -0.117 0.000 1.236 206 M CA 0.527 55.781 55.300 -0.076 0.000 0.986 206 M CB 0.107 32.680 32.600 -0.045 0.000 1.786 206 M HN 0.270 nan 8.290 nan 0.000 0.457 207 R N 1.310 121.703 120.500 -0.179 0.000 2.738 207 R HA 0.396 4.736 4.340 -0.000 0.000 0.275 207 R C 0.200 176.484 176.300 -0.027 0.000 1.121 207 R CA -0.120 55.790 56.100 -0.316 0.000 1.207 207 R CB 0.381 30.469 30.300 -0.353 0.000 1.141 207 R HN 0.806 nan 8.270 nan 0.000 0.571 208 T N -3.144 111.556 114.554 0.244 0.000 2.910 208 T HA 0.443 4.793 4.350 -0.000 0.000 0.287 208 T C -2.075 172.731 174.700 0.176 0.000 1.050 208 T CA -1.900 60.327 62.100 0.212 0.000 1.011 208 T CB 1.861 70.869 68.868 0.232 0.000 1.195 208 T HN 0.202 nan 8.240 nan 0.000 0.540 209 P HA -0.009 nan 4.420 nan 0.000 0.221 209 P C 0.446 177.783 177.300 0.060 0.000 1.145 209 P CA 1.038 64.179 63.100 0.068 0.000 0.795 209 P CB -0.091 31.633 31.700 0.039 0.000 0.775 210 D N -2.452 117.969 120.400 0.036 0.000 2.183 210 D HA -0.148 4.492 4.640 -0.000 0.000 0.203 210 D C 1.818 178.081 176.300 -0.060 0.000 0.969 210 D CA 0.853 54.827 54.000 -0.043 0.000 0.842 210 D CB -0.363 40.364 40.800 -0.121 0.000 0.957 210 D HN 0.344 nan 8.370 nan 0.000 0.484 211 H N 0.572 119.672 119.070 0.050 0.000 2.428 211 H HA 0.001 4.557 4.556 -0.000 0.000 0.296 211 H C 1.776 177.178 175.328 0.123 0.000 1.062 211 H CA 0.889 56.982 56.048 0.074 0.000 1.350 211 H CB 0.212 30.001 29.762 0.046 0.000 1.403 211 H HN 0.341 nan 8.280 nan 0.000 0.533 212 E N 0.735 121.064 120.200 0.216 0.000 2.031 212 E HA -0.137 4.212 4.350 -0.000 0.000 0.193 212 E C 2.046 178.790 176.600 0.240 0.000 0.994 212 E CA 0.615 57.136 56.400 0.203 0.000 0.800 212 E CB 0.100 29.869 29.700 0.116 0.000 0.752 212 E HN 0.409 nan 8.360 nan 0.000 0.447 213 N N 0.394 119.173 118.700 0.130 0.000 2.069 213 N HA -0.119 4.621 4.740 -0.000 0.000 0.191 213 N C 1.953 177.536 175.510 0.122 0.000 1.031 213 N CA 1.549 54.652 53.050 0.087 0.000 0.852 213 N CB -0.695 37.800 38.487 0.014 0.000 1.018 213 N HN 0.110 nan 8.380 nan 0.000 0.423 214 T N 1.140 115.758 114.554 0.107 0.000 2.746 214 T HA -0.118 4.232 4.350 -0.000 0.000 0.267 214 T C 1.664 176.442 174.700 0.131 0.000 1.039 214 T CA 0.771 62.922 62.100 0.085 0.000 1.142 214 T CB -0.447 68.445 68.868 0.040 0.000 0.866 214 T HN 0.226 nan 8.240 nan 0.000 0.444 215 F N 0.925 120.924 119.950 0.081 0.000 2.075 215 F HA -0.046 4.481 4.527 -0.000 0.000 0.297 215 F C 1.799 177.607 175.800 0.014 0.000 1.113 215 F CA 1.156 59.191 58.000 0.058 0.000 1.218 215 F CB -0.469 38.591 39.000 0.100 0.000 0.984 215 F HN 0.081 nan 8.300 nan 0.000 0.472 216 F N 0.675 120.676 119.950 0.083 0.000 2.325 216 F HA -0.031 4.496 4.527 -0.000 0.000 0.299 216 F C 2.464 178.201 175.800 -0.105 0.000 1.090 216 F CA 1.230 59.201 58.000 -0.048 0.000 1.392 216 F CB -0.374 38.671 39.000 0.074 0.000 1.053 216 F HN -0.153 nan 8.300 nan 0.000 0.521 217 R N -0.146 120.386 120.500 0.054 0.000 2.062 217 R HA -0.125 4.215 4.340 -0.000 0.000 0.229 217 R C 1.833 178.096 176.300 -0.063 0.000 1.128 217 R CA 1.468 57.580 56.100 0.019 0.000 0.960 217 R CB -0.452 29.863 30.300 0.025 0.000 0.855 217 R HN 0.112 nan 8.270 nan 0.000 0.432 218 D N 0.668 120.996 120.400 -0.119 0.000 2.123 218 D HA -0.168 4.472 4.640 -0.000 0.000 0.196 218 D C 1.751 177.911 176.300 -0.233 0.000 0.992 218 D CA 1.017 54.924 54.000 -0.155 0.000 0.833 218 D CB -0.041 40.659 40.800 -0.168 0.000 0.954 218 D HN 0.050 nan 8.370 nan 0.000 0.455 219 L N -0.513 120.469 121.223 -0.402 0.000 2.095 219 L HA -0.012 4.328 4.340 -0.000 0.000 0.204 219 L C 1.757 178.458 176.870 -0.281 0.000 1.080 219 L CA 1.277 55.838 54.840 -0.466 0.000 0.759 219 L CB 0.243 41.772 42.059 -0.883 0.000 0.914 219 L HN -0.131 nan 8.230 nan 0.000 0.439 220 V N -1.044 118.755 119.914 -0.193 0.000 3.398 220 V HA 0.428 4.547 4.120 -0.000 0.000 0.298 220 V C 1.228 177.353 176.094 0.051 0.000 1.496 220 V CA 0.493 62.769 62.300 -0.040 0.000 1.044 220 V CB 0.432 32.281 31.823 0.044 0.000 0.880 220 V HN 0.581 nan 8.190 nan 0.000 0.443 221 G N 0.375 109.201 108.800 0.043 0.000 2.136 221 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.242 221 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.242 221 G C -0.243 174.782 174.900 0.209 0.000 0.989 221 G CA 0.709 45.862 45.100 0.087 0.000 0.682 221 G HN 0.701 nan 8.290 nan 0.000 0.522 222 Y N -0.430 119.917 120.300 0.078 0.000 2.604 222 Y HA 0.615 5.165 4.550 -0.000 0.000 0.331 222 Y C -0.985 175.011 175.900 0.161 0.000 1.158 222 Y CA -0.709 57.449 58.100 0.097 0.000 1.056 222 Y CB 1.610 40.117 38.460 0.078 0.000 1.330 222 Y HN 0.671 nan 8.280 nan 0.000 0.457 223 S N 5.708 120.840 115.700 -0.947 0.000 2.736 223 S HA 0.381 4.851 4.470 -0.000 0.000 0.285 223 S C 0.089 174.051 174.600 -1.062 0.000 1.163 223 S CA -0.612 57.192 58.200 -0.659 0.000 1.025 223 S CB 0.852 63.898 63.200 -0.257 0.000 1.030 223 S HN 0.857 nan 8.310 nan 0.000 0.486 224 I N 4.320 124.469 120.570 -0.702 0.000 2.676 224 I HA 0.231 4.401 4.170 -0.000 0.000 0.259 224 I C 0.968 176.974 176.117 -0.185 0.000 1.194 224 I CA 1.559 62.672 61.300 -0.311 0.000 1.473 224 I CB -0.267 37.718 38.000 -0.025 0.000 1.096 224 I HN 1.038 nan 8.210 nan 0.000 0.443 225 G N -0.311 108.370 108.800 -0.199 0.000 2.692 225 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.686 225 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.686 225 G C 0.310 175.172 174.900 -0.063 0.000 1.243 225 G CA -0.123 44.915 45.100 -0.103 0.000 0.782 225 G HN 0.135 nan 8.290 nan 0.000 0.625 226 T N 0.199 114.748 114.554 -0.009 0.000 2.665 226 T HA -0.200 4.150 4.350 -0.000 0.000 0.268 226 T C 2.595 177.371 174.700 0.127 0.000 1.035 226 T CA 2.697 64.839 62.100 0.069 0.000 1.151 226 T CB -0.284 68.639 68.868 0.092 0.000 0.862 226 T HN 0.986 nan 8.240 nan 0.000 0.438 227 L N 0.916 122.169 121.223 0.050 0.000 1.994 227 L HA 0.181 4.521 4.340 -0.000 0.000 0.208 227 L C 2.724 179.612 176.870 0.029 0.000 1.071 227 L CA 2.373 57.235 54.840 0.036 0.000 0.745 227 L CB -1.392 40.663 42.059 -0.006 0.000 0.892 227 L HN 0.371 nan 8.230 nan 0.000 0.431 228 G N -0.422 108.375 108.800 -0.005 0.000 2.469 228 G HA2 -0.341 3.618 3.960 -0.000 0.000 0.219 228 G HA3 -0.341 3.618 3.960 -0.000 0.000 0.219 228 G C 1.627 176.483 174.900 -0.073 0.000 1.150 228 G CA 1.087 46.174 45.100 -0.021 0.000 0.763 228 G HN 0.434 nan 8.290 nan 0.000 0.561 229 I N 0.418 120.894 120.570 -0.157 0.000 2.361 229 I HA -0.096 4.074 4.170 -0.000 0.000 0.251 229 I C 2.364 178.213 176.117 -0.446 0.000 1.133 229 I CA 1.288 62.391 61.300 -0.329 0.000 1.413 229 I CB -0.335 37.366 38.000 -0.499 0.000 1.073 229 I HN 0.290 nan 8.210 nan 0.000 0.424 230 H N -0.819 118.089 119.070 -0.270 0.000 2.403 230 H HA 0.069 4.625 4.556 -0.000 0.000 0.298 230 H C 2.352 177.594 175.328 -0.143 0.000 1.059 230 H CA 1.223 57.132 56.048 -0.231 0.000 1.363 230 H CB -0.097 29.548 29.762 -0.195 0.000 1.410 230 H HN 0.140 nan 8.280 nan 0.000 0.528 231 R N 0.171 120.669 120.500 -0.003 0.000 2.081 231 R HA -0.121 4.219 4.340 -0.000 0.000 0.235 231 R C 2.008 178.286 176.300 -0.037 0.000 1.131 231 R CA 1.040 57.130 56.100 -0.016 0.000 0.960 231 R CB -0.400 29.894 30.300 -0.011 0.000 0.856 231 R HN 0.206 nan 8.270 nan 0.000 0.436 232 L N -0.128 121.062 121.223 -0.054 0.000 1.976 232 L HA -0.038 4.302 4.340 -0.000 0.000 0.209 232 L C 2.143 178.978 176.870 -0.058 0.000 1.071 232 L CA 2.443 57.256 54.840 -0.046 0.000 0.746 232 L CB -1.232 40.799 42.059 -0.047 0.000 0.890 232 L HN 0.274 nan 8.230 nan 0.000 0.432 233 G N -0.344 108.399 108.800 -0.096 0.000 2.513 233 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.219 233 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.219 233 G C 1.599 176.463 174.900 -0.059 0.000 1.160 233 G CA 1.239 46.293 45.100 -0.075 0.000 0.767 233 G HN 0.435 nan 8.290 nan 0.000 0.571 234 L N 0.327 121.516 121.223 -0.056 0.000 2.027 234 L HA 0.108 4.448 4.340 -0.000 0.000 0.206 234 L C 2.445 179.239 176.870 -0.127 0.000 1.074 234 L CA 1.355 56.157 54.840 -0.063 0.000 0.745 234 L CB -0.519 41.529 42.059 -0.018 0.000 0.898 234 L HN 0.197 nan 8.230 nan 0.000 0.433 235 L N -0.854 120.301 121.223 -0.112 0.000 2.046 235 L HA -0.201 4.139 4.340 -0.000 0.000 0.208 235 L C 2.428 179.156 176.870 -0.236 0.000 1.077 235 L CA 1.905 56.649 54.840 -0.161 0.000 0.747 235 L CB -0.715 41.289 42.059 -0.090 0.000 0.896 235 L HN 0.377 nan 8.230 nan 0.000 0.432 236 L N 0.067 121.204 121.223 -0.142 0.000 1.976 236 L HA -0.242 4.098 4.340 -0.000 0.000 0.209 236 L C 2.869 179.597 176.870 -0.236 0.000 1.071 236 L CA 1.859 56.632 54.840 -0.113 0.000 0.746 236 L CB -0.795 41.290 42.059 0.043 0.000 0.890 236 L HN 0.401 nan 8.230 nan 0.000 0.432 237 S N -0.264 115.330 115.700 -0.177 0.000 2.382 237 S HA -0.183 4.287 4.470 -0.000 0.000 0.228 237 S C 1.915 176.342 174.600 -0.288 0.000 1.027 237 S CA 0.923 58.998 58.200 -0.209 0.000 0.991 237 S CB -0.648 62.503 63.200 -0.081 0.000 0.823 237 S HN 0.177 nan 8.310 nan 0.000 0.469 238 L N 1.847 122.865 121.223 -0.340 0.000 2.093 238 L HA 0.101 4.441 4.340 -0.000 0.000 0.208 238 L C 2.716 179.359 176.870 -0.378 0.000 1.085 238 L CA 1.360 55.900 54.840 -0.499 0.000 0.755 238 L CB -0.997 40.586 42.059 -0.794 0.000 0.904 238 L HN 0.292 nan 8.230 nan 0.000 0.435 239 S N -0.930 114.488 115.700 -0.471 0.000 2.387 239 S HA -0.095 4.375 4.470 -0.000 0.000 0.226 239 S C 2.129 176.547 174.600 -0.303 0.000 1.026 239 S CA 0.887 58.765 58.200 -0.536 0.000 0.972 239 S CB -0.285 62.093 63.200 -1.371 0.000 0.814 239 S HN 0.532 nan 8.310 nan 0.000 0.477 240 A N 1.306 123.866 122.820 -0.434 0.000 1.851 240 A HA -0.095 4.225 4.320 -0.000 0.000 0.216 240 A C 2.322 179.774 177.584 -0.221 0.000 1.195 240 A CA 1.810 53.600 52.037 -0.411 0.000 0.622 240 A CB -1.125 17.099 19.000 -1.294 0.000 0.831 240 A HN 0.334 nan 8.150 nan 0.000 0.444 241 V N -1.006 118.800 119.914 -0.180 0.000 2.407 241 V HA -0.250 3.870 4.120 -0.000 0.000 0.248 241 V C 2.311 178.490 176.094 0.141 0.000 1.055 241 V CA 2.170 64.520 62.300 0.085 0.000 1.049 241 V CB -0.980 30.930 31.823 0.146 0.000 0.662 241 V HN 0.653 nan 8.190 nan 0.000 0.455 242 F N 0.472 120.427 119.950 0.010 0.000 2.102 242 F HA -0.186 4.341 4.527 -0.000 0.000 0.298 242 F C 1.930 177.622 175.800 -0.180 0.000 1.105 242 F CA 1.720 59.679 58.000 -0.068 0.000 1.239 242 F CB -0.426 38.483 39.000 -0.153 0.000 0.991 242 F HN 0.160 nan 8.300 nan 0.000 0.474 243 F N 0.359 120.268 119.950 -0.068 0.000 2.502 243 F HA -0.061 4.465 4.527 -0.000 0.000 0.298 243 F C 2.499 178.228 175.800 -0.118 0.000 1.111 243 F CA 1.098 59.005 58.000 -0.155 0.000 1.445 243 F CB -0.835 38.230 39.000 0.108 0.000 1.081 243 F HN -0.056 nan 8.300 nan 0.000 0.558 244 S N 0.029 115.793 115.700 0.107 0.000 2.345 244 S HA -0.130 4.340 4.470 -0.000 0.000 0.219 244 S C 2.456 177.100 174.600 0.073 0.000 1.031 244 S CA 0.988 59.275 58.200 0.145 0.000 0.984 244 S CB -0.718 62.622 63.200 0.233 0.000 0.874 244 S HN 0.349 nan 8.310 nan 0.000 0.451 245 A N 1.474 124.286 122.820 -0.013 0.000 1.908 245 A HA -0.085 4.235 4.320 -0.000 0.000 0.218 245 A C 2.141 179.654 177.584 -0.119 0.000 1.181 245 A CA 1.426 53.439 52.037 -0.039 0.000 0.627 245 A CB -0.783 18.162 19.000 -0.092 0.000 0.818 245 A HN 0.387 nan 8.150 nan 0.000 0.445 246 L N 0.431 121.465 121.223 -0.314 0.000 2.017 246 L HA -0.198 4.142 4.340 -0.000 0.000 0.208 246 L C 2.808 179.612 176.870 -0.110 0.000 1.073 246 L CA 2.399 57.053 54.840 -0.310 0.000 0.745 246 L CB -0.884 40.856 42.059 -0.531 0.000 0.894 246 L HN 0.685 nan 8.230 nan 0.000 0.432 247 C N -0.960 118.313 119.300 -0.045 0.000 2.410 247 C HA -0.149 4.311 4.460 -0.000 0.000 0.281 247 C C 2.466 177.524 174.990 0.113 0.000 1.318 247 C CA 0.723 59.726 59.018 -0.026 0.000 1.776 247 C CB -0.852 26.912 27.740 0.040 0.000 1.942 247 C HN 0.585 nan 8.230 nan 0.000 0.508 248 M N 0.093 119.786 119.600 0.155 0.000 2.429 248 M HA 0.178 4.658 4.480 -0.000 0.000 0.265 248 M C 2.097 178.490 176.300 0.154 0.000 1.120 248 M CA 0.860 56.289 55.300 0.217 0.000 1.173 248 M CB -1.323 31.419 32.600 0.236 0.000 1.343 248 M HN 0.419 nan 8.290 nan 0.000 0.464 249 I N 1.944 122.569 120.570 0.092 0.000 2.335 249 I HA -0.250 3.920 4.170 -0.000 0.000 0.251 249 I C 2.085 178.229 176.117 0.045 0.000 1.129 249 I CA 1.342 62.681 61.300 0.066 0.000 1.402 249 I CB -0.359 37.647 38.000 0.010 0.000 1.069 249 I HN 0.348 nan 8.210 nan 0.000 0.424 250 I N -3.445 117.154 120.570 0.048 0.000 3.226 250 I HA 0.067 4.237 4.170 -0.000 0.000 0.277 250 I C 0.517 176.680 176.117 0.076 0.000 1.243 250 I CA 0.217 61.547 61.300 0.050 0.000 1.459 250 I CB -0.981 37.060 38.000 0.069 0.000 1.093 250 I HN -0.075 nan 8.210 nan 0.000 0.453 251 T N 3.039 117.681 114.554 0.146 0.000 2.738 251 T HA 0.468 4.818 4.350 -0.000 0.000 0.294 251 T C 0.995 175.666 174.700 -0.050 0.000 0.914 251 T CA 0.601 62.747 62.100 0.078 0.000 1.052 251 T CB 0.653 69.665 68.868 0.239 0.000 0.897 251 T HN 0.725 nan 8.240 nan 0.000 0.522 252 G N 2.930 111.651 108.800 -0.132 0.000 2.184 252 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.206 252 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.206 252 G C 0.913 175.785 174.900 -0.048 0.000 0.995 252 G CA 0.566 45.671 45.100 0.007 0.000 0.651 252 G HN 0.836 nan 8.290 nan 0.000 0.511 253 T N -1.686 112.761 114.554 -0.179 0.000 3.058 253 T HA 0.448 4.798 4.350 -0.000 0.000 0.247 253 T C 2.246 176.831 174.700 -0.191 0.000 0.987 253 T CA 1.272 63.329 62.100 -0.073 0.000 1.062 253 T CB -0.140 68.712 68.868 -0.026 0.000 1.048 253 T HN 1.161 nan 8.240 nan 0.000 0.468 254 I N -4.349 115.993 120.570 -0.381 0.000 4.526 254 I HA 0.534 4.704 4.170 -0.000 0.000 0.330 254 I C -0.005 175.764 176.117 -0.580 0.000 1.323 254 I CA -0.892 60.210 61.300 -0.330 0.000 1.218 254 I CB 0.982 38.941 38.000 -0.067 0.000 1.233 254 I HN 0.216 nan 8.210 nan 0.000 0.430 255 W N 1.856 122.551 121.300 -1.007 0.000 2.715 255 W HA 0.392 5.052 4.660 0.000 0.000 0.331 255 W C -1.461 174.455 176.519 -1.005 0.000 1.031 255 W CA -0.655 56.115 57.345 -0.958 0.000 1.237 255 W CB 1.900 30.760 29.460 -1.000 0.000 1.378 255 W HN 0.019 nan 8.180 nan 0.000 0.454 256 F N 1.199 120.606 119.950 -0.906 0.000 2.667 256 F HA 0.139 4.666 4.527 0.000 0.000 0.288 256 F C 1.397 176.950 175.800 -0.411 0.000 1.086 256 F CA -0.075 57.696 58.000 -0.382 0.000 1.297 256 F CB -0.219 38.603 39.000 -0.296 0.000 1.059 256 F HN -0.033 nan 8.300 nan 0.000 0.624 257 D N 0.757 120.704 120.400 -0.756 0.000 2.348 257 D HA 0.043 4.683 4.640 -0.000 0.000 0.272 257 D C 0.306 176.720 176.300 0.191 0.000 1.237 257 D CA -0.007 53.805 54.000 -0.314 0.000 1.042 257 D CB 0.141 40.719 40.800 -0.369 0.000 1.117 257 D HN -0.004 nan 8.370 nan 0.000 0.548 258 Q N -0.158 119.822 119.800 0.299 0.000 2.286 258 Q HA -0.012 4.328 4.340 -0.000 0.000 0.267 258 Q C 0.840 177.242 176.000 0.670 0.000 1.028 258 Q CA 0.048 56.112 55.803 0.435 0.000 0.901 258 Q CB 0.583 29.491 28.738 0.282 0.000 1.183 258 Q HN 0.522 nan 8.270 nan 0.000 0.392 259 W N 2.148 123.806 121.300 0.598 0.000 2.325 259 W HA -0.233 4.427 4.660 0.000 0.000 0.299 259 W C 2.081 178.784 176.519 0.306 0.000 1.215 259 W CA 0.964 58.449 57.345 0.233 0.000 1.244 259 W CB -0.123 29.336 29.460 -0.002 0.000 1.140 259 W HN 0.545 nan 8.180 nan 0.000 0.523 260 V N 1.061 121.229 119.914 0.423 0.000 2.453 260 V HA -0.334 3.786 4.120 -0.000 0.000 0.252 260 V C 1.579 177.837 176.094 0.273 0.000 1.068 260 V CA 2.594 64.867 62.300 -0.045 0.000 1.070 260 V CB -0.526 30.984 31.823 -0.522 0.000 0.664 260 V HN 0.073 nan 8.190 nan 0.000 0.461 261 D N -1.302 119.319 120.400 0.368 0.000 2.178 261 D HA -0.195 4.445 4.640 -0.000 0.000 0.202 261 D C 1.523 178.079 176.300 0.427 0.000 0.974 261 D CA 1.413 55.642 54.000 0.381 0.000 0.841 261 D CB -0.429 40.627 40.800 0.425 0.000 0.953 261 D HN 0.797 nan 8.370 nan 0.000 0.478 262 W N 0.858 122.270 121.300 0.186 0.000 2.305 262 W HA -0.245 4.415 4.660 -0.000 0.000 0.308 262 W C 1.395 177.959 176.519 0.075 0.000 1.226 262 W CA 1.406 58.670 57.345 -0.135 0.000 1.253 262 W CB -0.737 28.299 29.460 -0.706 0.000 1.146 262 W HN 0.002 nan 8.180 nan 0.000 0.507 263 W N 0.653 122.029 121.300 0.126 0.000 2.632 263 W HA -0.156 4.504 4.660 -0.000 0.000 0.248 263 W C 2.292 178.663 176.519 -0.246 0.000 1.259 263 W CA 0.933 58.191 57.345 -0.145 0.000 1.288 263 W CB -0.826 28.680 29.460 0.078 0.000 1.136 263 W HN -0.058 nan 8.180 nan 0.000 0.640 264 Q N 0.143 119.976 119.800 0.054 0.000 2.291 264 Q HA -0.177 4.163 4.340 -0.000 0.000 0.205 264 Q C 2.141 178.118 176.000 -0.038 0.000 0.970 264 Q CA 1.462 57.286 55.803 0.035 0.000 0.876 264 Q CB -1.112 27.683 28.738 0.094 0.000 0.935 264 Q HN 0.728 nan 8.270 nan 0.000 0.455 265 W N -0.645 120.553 121.300 -0.169 0.000 2.342 265 W HA -0.195 4.465 4.660 -0.000 0.000 0.297 265 W C 1.522 178.000 176.519 -0.069 0.000 1.213 265 W CA 0.570 57.806 57.345 -0.182 0.000 1.251 265 W CB -1.230 28.017 29.460 -0.355 0.000 1.136 265 W HN 0.237 nan 8.180 nan 0.000 0.526 266 W N 2.473 122.940 121.300 -1.390 0.000 2.409 266 W HA -0.131 4.529 4.660 -0.000 0.000 0.299 266 W C 2.106 178.426 176.519 -0.331 0.000 1.203 266 W CA 2.042 58.633 57.345 -1.257 0.000 1.298 266 W CB -0.737 27.957 29.460 -1.277 0.000 1.127 266 W HN -0.223 nan 8.180 nan 0.000 0.528 267 V N 2.050 121.924 119.914 -0.067 0.000 2.407 267 V HA -0.258 3.862 4.120 -0.000 0.000 0.248 267 V C 2.178 178.259 176.094 -0.022 0.000 1.055 267 V CA 1.818 64.104 62.300 -0.024 0.000 1.049 267 V CB -0.828 31.002 31.823 0.012 0.000 0.662 267 V HN -0.060 nan 8.190 nan 0.000 0.455 268 K N 0.035 120.387 120.400 -0.080 0.000 2.525 268 K HA 0.138 4.458 4.320 -0.000 0.000 0.192 268 K C 0.287 176.728 176.600 -0.264 0.000 1.029 268 K CA -0.208 56.017 56.287 -0.103 0.000 1.029 268 K CB -0.549 31.922 32.500 -0.050 0.000 0.814 268 K HN 0.244 nan 8.250 nan 0.000 0.503 269 L N 3.703 124.631 121.223 -0.492 0.000 2.660 269 L HA -0.052 4.288 4.340 -0.000 0.000 0.272 269 L C -1.007 175.154 176.870 -1.182 0.000 1.194 269 L CA -0.723 53.459 54.840 -1.098 0.000 0.945 269 L CB 0.031 40.884 42.059 -2.011 0.000 1.212 269 L HN 0.050 nan 8.230 nan 0.000 0.490 270 P HA -0.260 nan 4.420 nan 0.000 0.221 270 P C 1.007 178.121 177.300 -0.311 0.000 1.153 270 P CA 2.126 64.999 63.100 -0.379 0.000 0.858 270 P CB -0.293 31.311 31.700 -0.160 0.000 0.783 271 W N -1.470 119.600 121.300 -0.384 0.000 3.256 271 W HA 0.255 4.915 4.660 -0.000 0.000 0.269 271 W C 0.746 177.179 176.519 -0.144 0.000 1.310 271 W CA -0.203 56.959 57.345 -0.305 0.000 1.673 271 W CB -1.292 27.940 29.460 -0.380 0.000 1.115 271 W HN 0.150 nan 8.180 nan 0.000 0.686 272 W N -2.496 118.638 121.300 -0.277 0.000 1.090 272 W HA 0.543 5.203 4.660 -0.000 0.000 0.168 272 W C 1.414 177.811 176.519 -0.202 0.000 0.705 272 W CA -0.881 56.364 57.345 -0.167 0.000 0.686 272 W CB -1.107 28.272 29.460 -0.134 0.000 0.796 272 W HN -0.120 nan 8.180 nan 0.000 0.443 273 A N 1.620 124.536 122.820 0.159 0.000 2.084 273 A HA -0.205 4.115 4.320 -0.000 0.000 0.221 273 A C 1.504 179.107 177.584 0.032 0.000 1.161 273 A CA 2.204 54.285 52.037 0.072 0.000 0.653 273 A CB -0.868 18.101 19.000 -0.052 0.000 0.802 273 A HN 0.562 nan 8.150 nan 0.000 0.457 274 N N -1.354 117.368 118.700 0.037 0.000 2.197 274 N HA 0.275 5.015 4.740 -0.000 0.000 0.201 274 N C -0.430 175.100 175.510 0.034 0.000 1.148 274 N CA -0.319 52.745 53.050 0.025 0.000 0.883 274 N CB 0.417 38.913 38.487 0.015 0.000 1.012 274 N HN 0.391 nan 8.380 nan 0.000 0.507 275 I N 3.749 124.353 120.570 0.057 0.000 2.662 275 I HA 0.048 4.218 4.170 -0.000 0.000 0.285 275 I C -1.747 174.382 176.117 0.020 0.000 1.161 275 I CA -1.339 59.990 61.300 0.050 0.000 1.415 275 I CB 0.011 38.058 38.000 0.077 0.000 1.385 275 I HN -0.071 nan 8.210 nan 0.000 0.552 276 P HA 0.308 nan 4.420 nan 0.000 0.272 276 P C 0.180 177.478 177.300 -0.002 0.000 1.223 276 P CA 0.286 63.389 63.100 0.004 0.000 0.784 276 P CB 1.158 32.862 31.700 0.007 0.000 0.923 277 G N -0.441 108.353 108.800 -0.009 0.000 2.483 277 G HA2 0.399 4.359 3.960 -0.000 0.000 0.521 277 G HA3 0.399 4.359 3.960 -0.000 0.000 0.521 277 G C -0.019 174.865 174.900 -0.028 0.000 1.278 277 G CA 0.119 45.211 45.100 -0.015 0.000 0.965 277 G HN 0.995 nan 8.290 nan 0.000 0.504 278 G N -1.376 107.405 108.800 -0.031 0.000 2.575 278 G HA2 0.018 3.978 3.960 -0.000 0.000 0.267 278 G HA3 0.018 3.978 3.960 -0.000 0.000 0.267 278 G C 0.980 175.857 174.900 -0.037 0.000 1.264 278 G CA 0.843 45.916 45.100 -0.044 0.000 0.935 278 G HN 1.582 nan 8.290 nan 0.000 0.568 279 I N 0.842 121.385 120.570 -0.045 0.000 2.628 279 I HA 0.047 4.217 4.170 -0.000 0.000 0.255 279 I C 1.988 178.087 176.117 -0.029 0.000 1.119 279 I CA 1.201 62.481 61.300 -0.033 0.000 1.448 279 I CB -0.990 36.989 38.000 -0.034 0.000 1.133 279 I HN 0.470 nan 8.210 nan 0.000 0.438 280 N N 1.236 119.911 118.700 -0.041 0.000 2.314 280 N HA 0.122 4.862 4.740 -0.000 0.000 0.200 280 N C 0.774 176.267 175.510 -0.029 0.000 1.135 280 N CA 0.133 53.163 53.050 -0.032 0.000 0.835 280 N CB 1.023 39.486 38.487 -0.039 0.000 0.989 280 N HN 0.255 nan 8.380 nan 0.000 0.478 281 G N 0.000 108.782 108.800 -0.029 0.000 5.446 281 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 281 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 281 G CA 0.000 45.088 45.100 -0.020 0.000 0.502 281 G HN 0.000 nan 8.290 nan 0.000 0.925