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 1n2c_1_G DATA FIRST_RESID 1 DATA SEQUENCE AMRQCAIYGK GGIGKSTTTQ NLVAALAEMG KKVMIVGCDP KADSTRLILH DATA SEQUENCE SKAQNTIMEM AAEAGTVEDL ELEDVLKAGY GGVKCVESGG PEPGVGCAGR DATA SEQUENCE GVITAINFLE EEGAYEDDLD FVFYDVLGDV VCGGFAMPIR ENKAQEIYIV DATA SEQUENCE CSGEMMAMYA ANNISKGIVK YANSGSVRLG GLICNSRNTD REDELIIALA DATA SEQUENCE NKLGTQMIHF VPRDNVVQRA EIRRMTVIEY DPKAKQADEY RALARKVVDN DATA SEQUENCE KLLVIPNPIT MDELEELLME FGIM 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 0.000 177.486 177.584 -0.163 0.000 1.274 1 A CA 0.000 51.956 52.037 -0.135 0.000 0.836 1 A CB 0.000 18.939 19.000 -0.102 0.000 0.831 2 M N -0.503 118.957 119.600 -0.234 0.000 4.017 2 M HA -0.073 4.409 4.480 0.003 0.000 0.157 2 M C -1.274 174.866 176.300 -0.266 0.000 1.527 2 M CA 0.971 56.139 55.300 -0.220 0.000 1.088 2 M CB -1.286 31.242 32.600 -0.119 0.000 1.344 2 M HN 0.728 nan 8.290 nan 0.000 0.227 3 R N 3.861 124.118 120.500 -0.405 0.000 2.388 3 R HA 0.531 4.873 4.340 0.003 0.000 0.314 3 R C -0.708 175.454 176.300 -0.231 0.000 0.959 3 R CA -0.746 55.158 56.100 -0.327 0.000 0.851 3 R CB 1.569 31.594 30.300 -0.458 0.000 1.168 3 R HN 0.688 nan 8.270 nan 0.000 0.472 4 Q N 2.463 122.170 119.800 -0.156 0.000 2.296 4 Q HA 0.328 4.670 4.340 0.003 0.000 0.257 4 Q C -0.646 175.316 176.000 -0.063 0.000 0.942 4 Q CA -0.293 55.428 55.803 -0.138 0.000 0.939 4 Q CB 1.479 30.170 28.738 -0.079 0.000 1.198 4 Q HN 0.574 nan 8.270 nan 0.000 0.429 5 C N 1.585 120.799 119.300 -0.143 0.000 2.614 5 C HA 0.919 5.381 4.460 0.003 0.000 0.320 5 C C -0.142 174.957 174.990 0.182 0.000 1.200 5 C CA -0.823 58.187 59.018 -0.012 0.000 1.700 5 C CB 1.369 29.013 27.740 -0.160 0.000 2.275 5 C HN 0.861 nan 8.230 nan 0.000 0.492 6 A N 2.316 125.301 122.820 0.275 0.000 2.356 6 A HA 0.837 5.159 4.320 0.003 0.000 0.310 6 A C -0.957 176.815 177.584 0.313 0.000 1.075 6 A CA -0.282 51.947 52.037 0.320 0.000 0.746 6 A CB 0.487 19.687 19.000 0.333 0.000 1.221 6 A HN 0.704 nan 8.150 nan 0.000 0.443 7 I N 2.292 122.967 120.570 0.176 0.000 2.354 7 I HA 0.482 4.654 4.170 0.003 0.000 0.292 7 I C -0.748 175.324 176.117 -0.076 0.000 0.989 7 I CA -0.328 61.072 61.300 0.166 0.000 1.188 7 I CB 0.352 38.447 38.000 0.158 0.000 1.342 7 I HN 0.664 nan 8.210 nan 0.000 0.457 8 Y N 2.863 123.224 120.300 0.103 0.000 2.669 8 Y HA 0.836 5.387 4.550 0.003 0.000 0.335 8 Y C 0.653 176.581 175.900 0.046 0.000 1.116 8 Y CA -0.571 57.562 58.100 0.055 0.000 1.081 8 Y CB 2.492 40.971 38.460 0.032 0.000 1.297 8 Y HN 0.736 nan 8.280 nan 0.000 0.484 9 G N 0.827 109.755 108.800 0.214 0.000 2.336 9 G HA2 0.289 4.251 3.960 0.003 0.000 0.300 9 G HA3 0.289 4.251 3.960 0.003 0.000 0.300 9 G C -1.939 173.011 174.900 0.083 0.000 1.375 9 G CA -1.397 43.776 45.100 0.121 0.000 0.885 9 G HN 0.513 nan 8.290 nan 0.000 0.599 10 K N 0.387 120.826 120.400 0.064 0.000 2.527 10 K HA 0.463 4.785 4.320 0.003 0.000 0.278 10 K C 1.098 177.717 176.600 0.031 0.000 0.981 10 K CA 0.829 57.148 56.287 0.053 0.000 1.009 10 K CB 0.084 32.615 32.500 0.051 0.000 0.895 10 K HN 1.358 nan 8.250 nan 0.000 0.493 11 G N 2.241 111.054 108.800 0.021 0.000 2.391 11 G HA2 0.322 4.284 3.960 0.003 0.000 0.234 11 G HA3 0.322 4.284 3.960 0.003 0.000 0.234 11 G C 0.856 175.754 174.900 -0.004 0.000 1.284 11 G CA -0.074 45.025 45.100 -0.002 0.000 0.873 11 G HN 1.305 nan 8.290 nan 0.000 0.549 12 G N 1.442 110.234 108.800 -0.014 0.000 2.200 12 G HA2 -0.328 3.634 3.960 0.003 0.000 0.267 12 G HA3 -0.328 3.634 3.960 0.003 0.000 0.267 12 G C 1.196 176.089 174.900 -0.011 0.000 0.993 12 G CA 0.731 45.821 45.100 -0.015 0.000 0.701 12 G HN 0.932 nan 8.290 nan 0.000 0.524 13 I N 0.350 120.918 120.570 -0.004 0.000 3.001 13 I HA 0.351 4.523 4.170 0.003 0.000 0.268 13 I C 2.064 178.174 176.117 -0.011 0.000 1.267 13 I CA 1.712 63.010 61.300 -0.004 0.000 1.472 13 I CB -0.091 37.914 38.000 0.010 0.000 1.089 13 I HN 1.217 nan 8.210 nan 0.000 0.468 14 G N 0.172 108.964 108.800 -0.013 0.000 2.154 14 G HA2 -0.269 3.693 3.960 0.003 0.000 0.186 14 G HA3 -0.269 3.693 3.960 0.003 0.000 0.186 14 G C 1.209 176.098 174.900 -0.018 0.000 1.000 14 G CA 0.374 45.463 45.100 -0.017 0.000 0.664 14 G HN 0.474 nan 8.290 nan 0.000 0.513 15 K N 0.618 121.011 120.400 -0.013 0.000 2.001 15 K HA -0.108 4.214 4.320 0.003 0.000 0.214 15 K C 2.317 178.892 176.600 -0.042 0.000 1.050 15 K CA 2.049 58.329 56.287 -0.012 0.000 0.934 15 K CB -0.730 31.768 32.500 -0.003 0.000 0.718 15 K HN 0.290 nan 8.250 nan 0.000 0.443 16 S N 1.200 116.870 115.700 -0.049 0.000 2.365 16 S HA -0.184 4.288 4.470 0.003 0.000 0.221 16 S C 2.190 176.733 174.600 -0.094 0.000 1.037 16 S CA 2.177 60.337 58.200 -0.065 0.000 1.060 16 S CB -0.958 62.209 63.200 -0.056 0.000 0.974 16 S HN 0.496 nan 8.310 nan 0.000 0.427 17 T N 2.161 116.663 114.554 -0.086 0.000 2.665 17 T HA -0.132 4.220 4.350 0.003 0.000 0.268 17 T C 2.094 176.696 174.700 -0.164 0.000 1.035 17 T CA 1.908 63.941 62.100 -0.113 0.000 1.151 17 T CB -0.924 67.899 68.868 -0.074 0.000 0.862 17 T HN 0.480 nan 8.240 nan 0.000 0.438 18 T N 1.794 116.284 114.554 -0.106 0.000 2.708 18 T HA -0.119 4.233 4.350 0.003 0.000 0.266 18 T C 2.310 176.876 174.700 -0.224 0.000 1.037 18 T CA 1.701 63.739 62.100 -0.102 0.000 1.146 18 T CB -0.766 68.107 68.868 0.008 0.000 0.865 18 T HN 0.419 nan 8.240 nan 0.000 0.435 19 T N 2.440 116.872 114.554 -0.203 0.000 2.684 19 T HA -0.140 4.212 4.350 0.003 0.000 0.267 19 T C 2.190 176.674 174.700 -0.359 0.000 1.036 19 T CA 1.007 62.925 62.100 -0.304 0.000 1.148 19 T CB -0.293 68.452 68.868 -0.206 0.000 0.863 19 T HN 0.355 nan 8.240 nan 0.000 0.436 20 Q N 1.179 120.813 119.800 -0.276 0.000 2.014 20 Q HA -0.120 4.222 4.340 0.003 0.000 0.207 20 Q C 2.397 178.191 176.000 -0.343 0.000 0.993 20 Q CA 1.272 56.916 55.803 -0.264 0.000 0.850 20 Q CB -0.566 28.044 28.738 -0.213 0.000 0.916 20 Q HN 0.582 nan 8.270 nan 0.000 0.417 21 N N 0.703 119.118 118.700 -0.474 0.000 2.120 21 N HA -0.144 4.598 4.740 0.003 0.000 0.188 21 N C 2.001 177.180 175.510 -0.551 0.000 1.024 21 N CA 0.756 53.400 53.050 -0.677 0.000 0.852 21 N CB -0.234 37.400 38.487 -1.422 0.000 1.003 21 N HN 0.101 nan 8.380 nan 0.000 0.424 22 L N 1.777 122.705 121.223 -0.491 0.000 1.990 22 L HA -0.146 4.196 4.340 0.003 0.000 0.213 22 L C 2.193 178.844 176.870 -0.364 0.000 1.072 22 L CA 1.507 56.133 54.840 -0.356 0.000 0.755 22 L CB -0.836 40.989 42.059 -0.391 0.000 0.889 22 L HN -0.110 nan 8.230 nan 0.000 0.432 23 V N 0.303 119.952 119.914 -0.441 0.000 2.392 23 V HA -0.323 3.799 4.120 0.003 0.000 0.249 23 V C 2.853 178.858 176.094 -0.148 0.000 1.059 23 V CA 1.652 63.748 62.300 -0.341 0.000 1.051 23 V CB -1.563 30.070 31.823 -0.316 0.000 0.658 23 V HN 0.667 nan 8.190 nan 0.000 0.455 24 A N 0.183 122.922 122.820 -0.134 0.000 1.883 24 A HA -0.204 4.118 4.320 0.003 0.000 0.217 24 A C 2.455 180.067 177.584 0.047 0.000 1.186 24 A CA 2.385 54.429 52.037 0.011 0.000 0.624 24 A CB -0.888 18.017 19.000 -0.158 0.000 0.822 24 A HN 0.605 nan 8.150 nan 0.000 0.444 25 A N -0.675 122.115 122.820 -0.050 0.000 1.933 25 A HA -0.029 4.293 4.320 0.003 0.000 0.218 25 A C 2.056 179.625 177.584 -0.025 0.000 1.175 25 A CA 1.599 53.624 52.037 -0.021 0.000 0.628 25 A CB -0.450 18.527 19.000 -0.038 0.000 0.814 25 A HN 0.400 nan 8.150 nan 0.000 0.444 26 L N -0.671 120.509 121.223 -0.073 0.000 2.017 26 L HA -0.165 4.177 4.340 0.003 0.000 0.208 26 L C 3.043 179.921 176.870 0.013 0.000 1.073 26 L CA 2.089 56.893 54.840 -0.060 0.000 0.745 26 L CB -1.751 40.232 42.059 -0.126 0.000 0.894 26 L HN 0.460 nan 8.230 nan 0.000 0.432 27 A N -0.544 122.293 122.820 0.029 0.000 1.902 27 A HA -0.249 4.073 4.320 0.003 0.000 0.217 27 A C 2.291 179.888 177.584 0.022 0.000 1.181 27 A CA 1.714 53.772 52.037 0.034 0.000 0.623 27 A CB -0.564 18.462 19.000 0.045 0.000 0.818 27 A HN 0.498 nan 8.150 nan 0.000 0.443 28 E N -0.646 119.588 120.200 0.056 0.000 2.204 28 E HA -0.122 4.230 4.350 0.003 0.000 0.195 28 E C 1.499 178.117 176.600 0.030 0.000 0.990 28 E CA 0.941 57.371 56.400 0.051 0.000 0.821 28 E CB -0.148 29.605 29.700 0.087 0.000 0.750 28 E HN 0.678 nan 8.360 nan 0.000 0.477 29 M N -0.598 119.019 119.600 0.028 0.000 2.568 29 M HA 0.132 4.614 4.480 0.003 0.000 0.226 29 M C 0.979 177.300 176.300 0.036 0.000 1.148 29 M CA 0.632 55.950 55.300 0.029 0.000 1.007 29 M CB 0.764 33.382 32.600 0.029 0.000 1.651 29 M HN 0.259 nan 8.290 nan 0.000 0.488 30 G N 1.135 109.952 108.800 0.029 0.000 2.160 30 G HA2 -0.215 3.747 3.960 0.003 0.000 0.251 30 G HA3 -0.215 3.747 3.960 0.003 0.000 0.251 30 G C -0.161 174.770 174.900 0.052 0.000 1.008 30 G CA -0.056 45.061 45.100 0.028 0.000 0.724 30 G HN 0.357 nan 8.290 nan 0.000 0.514 31 K N 0.835 121.281 120.400 0.077 0.000 2.253 31 K HA 0.284 4.605 4.320 0.003 0.000 0.277 31 K C 0.545 177.222 176.600 0.128 0.000 1.053 31 K CA -0.411 55.958 56.287 0.136 0.000 0.892 31 K CB 1.204 33.832 32.500 0.212 0.000 1.102 31 K HN 0.304 nan 8.250 nan 0.000 0.469 32 K N 2.297 122.764 120.400 0.113 0.000 2.383 32 K HA 0.212 4.534 4.320 0.003 0.000 0.286 32 K C -0.199 176.489 176.600 0.147 0.000 1.051 32 K CA -0.195 56.147 56.287 0.092 0.000 0.974 32 K CB 0.697 33.231 32.500 0.056 0.000 0.968 32 K HN 0.204 nan 8.250 nan 0.000 0.475 33 V N 4.124 124.124 119.914 0.143 0.000 2.962 33 V HA 0.469 4.591 4.120 0.003 0.000 0.313 33 V C -0.541 175.637 176.094 0.139 0.000 1.099 33 V CA -1.052 61.369 62.300 0.201 0.000 0.971 33 V CB 2.077 34.051 31.823 0.251 0.000 1.028 33 V HN 0.787 nan 8.190 nan 0.000 0.430 34 M N 4.493 124.185 119.600 0.153 0.000 2.464 34 M HA 0.717 5.199 4.480 0.003 0.000 0.308 34 M C -1.839 174.531 176.300 0.116 0.000 1.127 34 M CA -0.648 54.712 55.300 0.099 0.000 0.913 34 M CB 2.079 34.722 32.600 0.072 0.000 1.689 34 M HN 0.765 nan 8.290 nan 0.000 0.445 35 I N 5.034 125.650 120.570 0.076 0.000 2.418 35 I HA 0.495 4.667 4.170 0.003 0.000 0.287 35 I C -1.691 174.453 176.117 0.046 0.000 1.008 35 I CA -0.772 60.573 61.300 0.074 0.000 1.104 35 I CB 1.571 39.598 38.000 0.045 0.000 1.264 35 I HN 0.496 nan 8.210 nan 0.000 0.438 36 V N 7.428 127.362 119.914 0.034 0.000 2.333 36 V HA 0.440 4.562 4.120 0.003 0.000 0.274 36 V C 0.915 177.088 176.094 0.131 0.000 1.028 36 V CA -0.464 61.891 62.300 0.092 0.000 0.851 36 V CB 0.937 32.848 31.823 0.147 0.000 1.000 36 V HN 0.872 nan 8.190 nan 0.000 0.456 37 G N 3.039 111.898 108.800 0.098 0.000 2.364 37 G HA2 0.289 4.251 3.960 0.003 0.000 0.267 37 G HA3 0.289 4.251 3.960 0.003 0.000 0.267 37 G C 0.264 175.232 174.900 0.113 0.000 1.233 37 G CA -0.194 44.955 45.100 0.082 0.000 0.885 37 G HN 0.840 nan 8.290 nan 0.000 0.490 38 C N 2.895 122.261 119.300 0.111 0.000 2.557 38 C HA 0.311 4.773 4.460 0.003 0.000 0.281 38 C C 0.225 175.294 174.990 0.131 0.000 1.490 38 C CA -0.964 58.142 59.018 0.146 0.000 1.771 38 C CB -1.285 26.551 27.740 0.160 0.000 2.887 38 C HN 0.708 nan 8.230 nan 0.000 0.527 39 D N 0.806 121.253 120.400 0.077 0.000 2.505 39 D HA 0.262 4.904 4.640 0.003 0.000 0.249 39 D C -1.925 174.414 176.300 0.065 0.000 1.082 39 D CA -1.478 52.544 54.000 0.036 0.000 0.839 39 D CB 2.640 43.431 40.800 -0.016 0.000 1.317 39 D HN -0.129 nan 8.370 nan 0.000 0.497 40 P HA -0.128 nan 4.420 nan 0.000 0.217 40 P C -0.385 176.939 177.300 0.040 0.000 1.148 40 P CA 1.306 64.455 63.100 0.081 0.000 0.834 40 P CB 0.240 31.995 31.700 0.091 0.000 0.783 41 K N 0.327 120.739 120.400 0.021 0.000 2.285 41 K HA 0.429 4.751 4.320 0.003 0.000 0.286 41 K C 0.152 176.756 176.600 0.007 0.000 1.072 41 K CA -0.488 55.803 56.287 0.008 0.000 0.913 41 K CB 0.815 33.313 32.500 -0.004 0.000 1.067 41 K HN -0.102 nan 8.250 nan 0.000 0.479 42 A N 4.112 126.936 122.820 0.007 0.000 3.052 42 A HA -0.024 4.298 4.320 0.003 0.000 0.266 42 A C 0.464 178.044 177.584 -0.005 0.000 1.855 42 A CA -0.066 51.974 52.037 0.005 0.000 1.473 42 A CB -0.580 18.422 19.000 0.004 0.000 1.038 42 A HN 0.828 nan 8.150 nan 0.000 0.619 43 D N -0.640 119.754 120.400 -0.010 0.000 2.433 43 D HA -0.004 4.637 4.640 0.003 0.000 0.211 43 D C 0.780 177.062 176.300 -0.029 0.000 1.114 43 D CA 0.576 54.563 54.000 -0.021 0.000 0.837 43 D CB -0.238 40.548 40.800 -0.024 0.000 0.984 43 D HN 0.308 nan 8.370 nan 0.000 0.505 44 S N 0.063 115.750 115.700 -0.021 0.000 2.522 44 S HA -0.057 4.415 4.470 0.003 0.000 0.227 44 S C 1.697 176.275 174.600 -0.038 0.000 0.986 44 S CA 1.331 59.515 58.200 -0.027 0.000 0.929 44 S CB -0.048 63.150 63.200 -0.004 0.000 0.769 44 S HN 0.590 nan 8.310 nan 0.000 0.529 45 T N -1.453 113.080 114.554 -0.035 0.000 3.043 45 T HA 0.314 4.666 4.350 0.003 0.000 0.272 45 T C 1.243 175.909 174.700 -0.057 0.000 0.990 45 T CA -0.468 61.605 62.100 -0.046 0.000 0.897 45 T CB 0.103 68.953 68.868 -0.031 0.000 1.111 45 T HN 0.178 nan 8.240 nan 0.000 0.529 46 R N 1.357 121.828 120.500 -0.048 0.000 2.094 46 R HA -0.010 4.332 4.340 0.003 0.000 0.239 46 R C 1.923 178.196 176.300 -0.045 0.000 1.137 46 R CA 1.677 57.752 56.100 -0.041 0.000 0.943 46 R CB -0.673 29.608 30.300 -0.032 0.000 0.850 46 R HN 0.438 nan 8.270 nan 0.000 0.433 47 L N 0.547 121.733 121.223 -0.062 0.000 2.265 47 L HA -0.155 4.187 4.340 0.003 0.000 0.215 47 L C 2.076 178.900 176.870 -0.076 0.000 1.117 47 L CA 0.461 55.266 54.840 -0.059 0.000 0.782 47 L CB -0.261 41.731 42.059 -0.112 0.000 0.914 47 L HN 0.306 nan 8.230 nan 0.000 0.441 48 I N -0.555 119.937 120.570 -0.129 0.000 2.628 48 I HA -0.106 4.066 4.170 0.003 0.000 0.255 48 I C 2.212 178.084 176.117 -0.408 0.000 1.119 48 I CA 1.142 62.338 61.300 -0.174 0.000 1.448 48 I CB -0.570 37.376 38.000 -0.089 0.000 1.133 48 I HN 0.207 nan 8.210 nan 0.000 0.438 49 L N -0.228 120.826 121.223 -0.281 0.000 2.492 49 L HA -0.015 4.327 4.340 0.003 0.000 0.223 49 L C 0.539 177.257 176.870 -0.253 0.000 1.132 49 L CA 0.433 55.110 54.840 -0.272 0.000 0.850 49 L CB -0.735 41.260 42.059 -0.107 0.000 0.966 49 L HN 0.424 nan 8.230 nan 0.000 0.454 50 H N -1.536 117.538 119.070 0.006 0.000 2.958 50 H HA -0.173 4.385 4.556 0.003 0.000 0.274 50 H C 0.322 175.648 175.328 -0.002 0.000 1.184 50 H CA 0.375 56.423 56.048 0.001 0.000 1.143 50 H CB -1.371 28.403 29.762 0.019 0.000 1.297 50 H HN 0.339 nan 8.280 nan 0.000 0.356 51 S N -0.467 115.268 115.700 0.058 0.000 2.565 51 S HA 0.261 4.733 4.470 0.003 0.000 0.274 51 S C -1.401 173.202 174.600 0.004 0.000 1.144 51 S CA -1.129 57.091 58.200 0.033 0.000 0.849 51 S CB 1.546 64.768 63.200 0.036 0.000 1.103 51 S HN 0.245 nan 8.310 nan 0.000 0.455 52 K N 2.897 123.298 120.400 0.002 0.000 2.278 52 K HA 0.424 4.745 4.320 0.003 0.000 0.289 52 K C 0.242 176.839 176.600 -0.005 0.000 1.080 52 K CA -0.132 56.152 56.287 -0.005 0.000 0.934 52 K CB 0.165 32.662 32.500 -0.005 0.000 1.093 52 K HN 0.757 nan 8.250 nan 0.000 0.459 53 A N 4.032 126.847 122.820 -0.009 0.000 2.540 53 A HA -0.010 4.312 4.320 0.003 0.000 0.239 53 A C 0.836 178.416 177.584 -0.006 0.000 1.061 53 A CA 0.265 52.298 52.037 -0.008 0.000 0.758 53 A CB 0.289 19.283 19.000 -0.010 0.000 0.991 53 A HN 0.765 nan 8.150 nan 0.000 0.502 54 Q N 1.131 120.928 119.800 -0.006 0.000 2.350 54 Q HA 0.026 4.368 4.340 0.003 0.000 0.225 54 Q C -0.288 175.706 176.000 -0.011 0.000 0.878 54 Q CA 0.345 56.143 55.803 -0.007 0.000 0.935 54 Q CB 0.030 28.765 28.738 -0.006 0.000 1.099 54 Q HN 0.841 nan 8.270 nan 0.000 0.527 55 N N 2.366 121.059 118.700 -0.011 0.000 2.971 55 N HA 0.019 4.761 4.740 0.003 0.000 0.294 55 N C -0.596 174.901 175.510 -0.021 0.000 1.210 55 N CA 0.160 53.200 53.050 -0.017 0.000 1.157 55 N CB 0.306 38.787 38.487 -0.011 0.000 1.450 55 N HN 0.100 nan 8.380 nan 0.000 0.527 56 T N -2.556 111.982 114.554 -0.027 0.000 2.913 56 T HA 0.362 4.714 4.350 0.003 0.000 0.287 56 T C 1.741 176.400 174.700 -0.068 0.000 1.008 56 T CA -0.812 61.270 62.100 -0.030 0.000 1.067 56 T CB 1.060 69.917 68.868 -0.018 0.000 0.996 56 T HN 0.144 nan 8.240 nan 0.000 0.513 57 I N 0.799 121.319 120.570 -0.084 0.000 2.151 57 I HA -0.226 3.946 4.170 0.003 0.000 0.243 57 I C 2.493 178.492 176.117 -0.196 0.000 1.080 57 I CA 1.483 62.668 61.300 -0.192 0.000 1.339 57 I CB -0.413 37.482 38.000 -0.176 0.000 1.039 57 I HN 0.588 nan 8.210 nan 0.000 0.409 58 M N 0.059 119.591 119.600 -0.112 0.000 2.077 58 M HA -0.186 4.296 4.480 0.003 0.000 0.261 58 M C 2.224 178.477 176.300 -0.078 0.000 1.070 58 M CA 1.760 57.006 55.300 -0.090 0.000 1.125 58 M CB -1.302 31.271 32.600 -0.046 0.000 1.339 58 M HN 0.133 nan 8.290 nan 0.000 0.409 59 E N -0.258 119.907 120.200 -0.058 0.000 2.085 59 E HA -0.210 4.142 4.350 0.003 0.000 0.194 59 E C 1.937 178.502 176.600 -0.058 0.000 0.994 59 E CA 1.483 57.855 56.400 -0.046 0.000 0.801 59 E CB -0.138 29.543 29.700 -0.032 0.000 0.743 59 E HN 0.201 nan 8.360 nan 0.000 0.453 60 M N -0.044 119.509 119.600 -0.078 0.000 2.117 60 M HA -0.101 4.381 4.480 0.003 0.000 0.262 60 M C 2.002 178.241 176.300 -0.101 0.000 1.065 60 M CA 1.667 56.916 55.300 -0.085 0.000 1.114 60 M CB -0.393 32.145 32.600 -0.103 0.000 1.361 60 M HN 0.165 nan 8.290 nan 0.000 0.408 61 A N -0.518 122.215 122.820 -0.145 0.000 1.908 61 A HA -0.064 4.258 4.320 0.003 0.000 0.218 61 A C 2.347 179.883 177.584 -0.080 0.000 1.181 61 A CA 2.159 54.111 52.037 -0.141 0.000 0.627 61 A CB -1.403 17.488 19.000 -0.181 0.000 0.818 61 A HN 0.561 nan 8.150 nan 0.000 0.445 62 A N -0.782 121.998 122.820 -0.066 0.000 1.908 62 A HA -0.007 4.315 4.320 0.003 0.000 0.218 62 A C 2.173 179.737 177.584 -0.034 0.000 1.181 62 A CA 2.638 54.650 52.037 -0.042 0.000 0.627 62 A CB -1.176 17.803 19.000 -0.035 0.000 0.818 62 A HN 0.807 nan 8.150 nan 0.000 0.445 63 E N -0.581 119.597 120.200 -0.036 0.000 2.077 63 E HA 0.074 4.426 4.350 0.003 0.000 0.193 63 E C 1.943 178.529 176.600 -0.023 0.000 0.989 63 E CA 1.750 58.134 56.400 -0.027 0.000 0.800 63 E CB -0.930 28.754 29.700 -0.027 0.000 0.746 63 E HN 1.150 nan 8.360 nan 0.000 0.452 64 A N -0.980 121.822 122.820 -0.029 0.000 2.337 64 A HA 0.549 4.871 4.320 0.003 0.000 0.227 64 A C 2.022 179.596 177.584 -0.017 0.000 1.259 64 A CA 1.159 53.184 52.037 -0.020 0.000 0.870 64 A CB -0.758 18.229 19.000 -0.021 0.000 0.927 64 A HN 1.532 nan 8.150 nan 0.000 0.497 65 G N -0.460 108.328 108.800 -0.020 0.000 3.487 65 G HA2 -0.285 3.677 3.960 0.003 0.000 0.295 65 G HA3 -0.285 3.677 3.960 0.003 0.000 0.295 65 G C 0.459 175.348 174.900 -0.018 0.000 1.454 65 G CA 0.301 45.392 45.100 -0.015 0.000 1.039 65 G HN 0.885 nan 8.290 nan 0.000 0.624 66 T N 1.548 116.095 114.554 -0.010 0.000 2.909 66 T HA 0.465 4.817 4.350 0.003 0.000 0.289 66 T C 1.734 176.426 174.700 -0.014 0.000 1.005 66 T CA 0.070 62.166 62.100 -0.006 0.000 1.084 66 T CB 1.963 70.836 68.868 0.008 0.000 0.975 66 T HN 0.811 nan 8.240 nan 0.000 0.509 67 V N 1.798 121.700 119.914 -0.020 0.000 2.568 67 V HA -0.150 3.972 4.120 0.003 0.000 0.253 67 V C 2.507 178.630 176.094 0.049 0.000 1.072 67 V CA 1.716 63.986 62.300 -0.049 0.000 1.084 67 V CB -0.755 31.044 31.823 -0.040 0.000 0.676 67 V HN 0.966 nan 8.190 nan 0.000 0.469 68 E N 0.243 120.487 120.200 0.073 0.000 2.204 68 E HA -0.243 4.109 4.350 0.003 0.000 0.195 68 E C 1.350 178.008 176.600 0.096 0.000 0.990 68 E CA 1.252 57.713 56.400 0.102 0.000 0.821 68 E CB -0.001 29.736 29.700 0.062 0.000 0.750 68 E HN 0.631 nan 8.360 nan 0.000 0.477 69 D N 0.311 120.746 120.400 0.058 0.000 2.349 69 D HA -0.009 4.633 4.640 0.003 0.000 0.224 69 D C 0.357 176.691 176.300 0.056 0.000 1.029 69 D CA 0.056 54.084 54.000 0.046 0.000 0.879 69 D CB 0.107 40.918 40.800 0.019 0.000 0.906 69 D HN 0.151 nan 8.370 nan 0.000 0.528 70 L N 1.095 122.363 121.223 0.076 0.000 2.418 70 L HA 0.240 4.582 4.340 0.003 0.000 0.265 70 L C -0.113 176.912 176.870 0.259 0.000 1.143 70 L CA 0.013 54.893 54.840 0.066 0.000 0.809 70 L CB 0.835 42.771 42.059 -0.204 0.000 1.124 70 L HN -0.216 nan 8.230 nan 0.000 0.456 71 E N 3.164 123.496 120.200 0.220 0.000 2.256 71 E HA 0.216 4.568 4.350 0.003 0.000 0.268 71 E C 0.596 177.342 176.600 0.244 0.000 0.877 71 E CA -0.581 55.955 56.400 0.227 0.000 0.757 71 E CB 1.910 31.671 29.700 0.101 0.000 1.183 71 E HN 0.660 nan 8.360 nan 0.000 0.418 72 L N 2.199 123.557 121.223 0.225 0.000 2.030 72 L HA -0.360 3.982 4.340 0.003 0.000 0.222 72 L C 1.785 178.712 176.870 0.096 0.000 1.082 72 L CA 1.901 56.836 54.840 0.158 0.000 0.785 72 L CB -0.319 41.746 42.059 0.010 0.000 0.895 72 L HN 0.688 nan 8.230 nan 0.000 0.439 73 E N -0.301 119.932 120.200 0.057 0.000 2.136 73 E HA -0.282 4.070 4.350 0.003 0.000 0.202 73 E C 1.701 178.322 176.600 0.035 0.000 1.019 73 E CA 1.770 58.190 56.400 0.034 0.000 0.819 73 E CB -0.271 29.443 29.700 0.024 0.000 0.739 73 E HN 0.555 nan 8.360 nan 0.000 0.458 74 D N -0.183 120.243 120.400 0.044 0.000 2.269 74 D HA -0.093 4.549 4.640 0.003 0.000 0.208 74 D C 1.887 178.198 176.300 0.018 0.000 0.963 74 D CA 1.439 55.454 54.000 0.025 0.000 0.864 74 D CB 0.319 41.129 40.800 0.017 0.000 0.936 74 D HN 0.317 nan 8.370 nan 0.000 0.505 75 V N -1.953 117.983 119.914 0.038 0.000 3.612 75 V HA 0.240 4.361 4.120 0.003 0.000 0.268 75 V C 0.440 176.555 176.094 0.035 0.000 1.365 75 V CA -0.390 61.926 62.300 0.026 0.000 1.044 75 V CB 0.145 31.978 31.823 0.017 0.000 0.820 75 V HN -0.088 nan 8.190 nan 0.000 0.444 76 L N 2.405 123.653 121.223 0.043 0.000 2.257 76 L HA 0.788 5.130 4.340 0.003 0.000 0.290 76 L C -0.491 176.386 176.870 0.012 0.000 1.044 76 L CA -0.159 54.697 54.840 0.026 0.000 0.810 76 L CB 0.712 42.784 42.059 0.022 0.000 1.193 76 L HN 0.175 nan 8.230 nan 0.000 0.425 77 K N 3.680 124.082 120.400 0.004 0.000 2.422 77 K HA 0.847 5.169 4.320 0.003 0.000 0.251 77 K C -1.030 175.564 176.600 -0.011 0.000 0.933 77 K CA -0.285 55.999 56.287 -0.004 0.000 0.798 77 K CB 2.168 34.664 32.500 -0.007 0.000 1.238 77 K HN 0.662 nan 8.250 nan 0.000 0.428 78 A N 1.372 124.183 122.820 -0.014 0.000 2.306 78 A HA 0.790 5.112 4.320 0.003 0.000 0.314 78 A C 0.204 177.766 177.584 -0.036 0.000 1.164 78 A CA 0.147 52.172 52.037 -0.020 0.000 0.822 78 A CB 0.910 19.901 19.000 -0.016 0.000 1.130 78 A HN 0.726 nan 8.150 nan 0.000 0.496 79 G N -0.429 108.340 108.800 -0.051 0.000 3.286 79 G HA2 0.431 4.393 3.960 0.003 0.000 0.166 79 G HA3 0.431 4.393 3.960 0.003 0.000 0.166 79 G C -0.389 174.486 174.900 -0.042 0.000 1.155 79 G CA -0.520 44.523 45.100 -0.096 0.000 0.871 79 G HN 0.798 nan 8.290 nan 0.000 0.637 80 Y N 1.311 121.503 120.300 -0.180 0.000 2.805 80 Y HA 0.269 4.822 4.550 0.004 0.000 0.337 80 Y C 1.462 177.353 175.900 -0.015 0.000 1.252 80 Y CA 1.356 59.444 58.100 -0.021 0.000 1.515 80 Y CB 0.431 38.916 38.460 0.041 0.000 1.305 80 Y HN 1.260 nan 8.280 nan 0.000 0.600 81 G N 3.410 111.758 108.800 -0.753 0.000 2.269 81 G HA2 -0.164 3.798 3.960 0.003 0.000 0.277 81 G HA3 -0.164 3.798 3.960 0.003 0.000 0.277 81 G C 1.033 175.821 174.900 -0.188 0.000 1.008 81 G CA 0.901 45.692 45.100 -0.515 0.000 0.774 81 G HN 2.217 nan 8.290 nan 0.000 0.511 82 G N -2.698 106.025 108.800 -0.128 0.000 2.168 82 G HA2 -0.089 3.873 3.960 0.003 0.000 0.257 82 G HA3 -0.089 3.873 3.960 0.003 0.000 0.257 82 G C 0.515 175.400 174.900 -0.026 0.000 0.997 82 G CA 0.596 45.660 45.100 -0.060 0.000 0.708 82 G HN 1.662 nan 8.290 nan 0.000 0.520 83 V N 1.097 121.002 119.914 -0.015 0.000 2.479 83 V HA 0.193 4.315 4.120 0.003 0.000 0.281 83 V C 1.043 177.141 176.094 0.006 0.000 1.031 83 V CA 0.263 62.571 62.300 0.015 0.000 1.038 83 V CB 0.873 32.716 31.823 0.032 0.000 0.981 83 V HN 0.378 nan 8.190 nan 0.000 0.478 84 K N 4.067 124.477 120.400 0.016 0.000 2.298 84 K HA 0.495 4.816 4.320 0.003 0.000 0.280 84 K C -0.693 175.915 176.600 0.013 0.000 1.032 84 K CA -0.350 55.943 56.287 0.010 0.000 0.958 84 K CB 0.775 33.282 32.500 0.012 0.000 0.978 84 K HN 0.663 nan 8.250 nan 0.000 0.472 85 C N 2.397 121.699 119.300 0.004 0.000 2.498 85 C HA 0.646 5.107 4.460 0.003 0.000 0.316 85 C C -0.485 174.513 174.990 0.013 0.000 1.209 85 C CA -0.877 58.145 59.018 0.006 0.000 1.518 85 C CB 1.023 28.756 27.740 -0.012 0.000 2.147 85 C HN 0.556 nan 8.230 nan 0.000 0.483 86 V N 1.666 121.596 119.914 0.026 0.000 2.925 86 V HA 0.639 4.761 4.120 0.003 0.000 0.311 86 V C -0.957 175.165 176.094 0.046 0.000 1.104 86 V CA -0.546 61.777 62.300 0.039 0.000 0.954 86 V CB 2.068 33.925 31.823 0.057 0.000 1.022 86 V HN 0.801 nan 8.190 nan 0.000 0.427 87 E N 1.414 121.637 120.200 0.039 0.000 2.218 87 E HA 0.433 4.785 4.350 0.003 0.000 0.263 87 E C -0.926 175.698 176.600 0.040 0.000 0.879 87 E CA -0.425 55.998 56.400 0.040 0.000 0.762 87 E CB 2.276 31.988 29.700 0.020 0.000 1.166 87 E HN 0.691 nan 8.360 nan 0.000 0.415 88 S N 1.320 117.059 115.700 0.064 0.000 2.533 88 S HA 0.254 4.726 4.470 0.003 0.000 0.282 88 S C 0.739 175.361 174.600 0.036 0.000 1.304 88 S CA -0.244 57.990 58.200 0.058 0.000 1.063 88 S CB 0.938 64.194 63.200 0.093 0.000 0.881 88 S HN 0.600 nan 8.310 nan 0.000 0.493 89 G N 1.332 110.136 108.800 0.007 0.000 2.583 89 G HA2 0.577 4.539 3.960 0.003 0.000 0.275 89 G HA3 0.577 4.539 3.960 0.003 0.000 0.275 89 G C 0.160 175.076 174.900 0.027 0.000 1.342 89 G CA -0.139 44.964 45.100 0.004 0.000 1.030 89 G HN 1.056 nan 8.290 nan 0.000 0.520 90 G N -1.224 107.589 108.800 0.023 0.000 2.473 90 G HA2 0.543 4.505 3.960 0.003 0.000 0.298 90 G HA3 0.543 4.505 3.960 0.003 0.000 0.298 90 G C -3.131 171.787 174.900 0.030 0.000 1.575 90 G CA -0.561 44.564 45.100 0.041 0.000 0.846 90 G HN 0.625 nan 8.290 nan 0.000 0.585 91 P HA 0.325 nan 4.420 nan 0.000 0.276 91 P C -0.092 177.224 177.300 0.027 0.000 1.252 91 P CA -0.200 62.915 63.100 0.025 0.000 0.802 91 P CB 1.425 33.142 31.700 0.028 0.000 1.035 92 E N 1.127 121.338 120.200 0.019 0.000 2.409 92 E HA 0.134 4.486 4.350 0.003 0.000 0.257 92 E C -1.968 174.644 176.600 0.021 0.000 1.150 92 E CA -1.364 55.046 56.400 0.016 0.000 0.942 92 E CB -0.758 28.948 29.700 0.011 0.000 0.979 92 E HN 0.377 nan 8.360 nan 0.000 0.447 93 P HA -0.043 nan 4.420 nan 0.000 0.265 93 P C 0.302 177.614 177.300 0.020 0.000 1.187 93 P CA 1.008 64.120 63.100 0.020 0.000 0.766 93 P CB 0.350 32.057 31.700 0.012 0.000 0.820 94 G N 0.285 109.100 108.800 0.025 0.000 2.143 94 G HA2 -0.146 3.816 3.960 0.003 0.000 0.248 94 G HA3 -0.146 3.816 3.960 0.003 0.000 0.248 94 G C -0.122 174.791 174.900 0.023 0.000 0.991 94 G CA 0.085 45.199 45.100 0.023 0.000 0.689 94 G HN 0.704 nan 8.290 nan 0.000 0.522 95 V N -1.355 118.574 119.914 0.026 0.000 3.178 95 V HA 0.843 4.965 4.120 0.003 0.000 0.302 95 V C 0.911 177.021 176.094 0.027 0.000 1.262 95 V CA 1.209 63.522 62.300 0.022 0.000 1.030 95 V CB 1.710 33.543 31.823 0.016 0.000 1.074 95 V HN 2.372 nan 8.190 nan 0.000 0.438 96 G N 2.548 111.361 108.800 0.021 0.000 2.598 96 G HA2 -0.168 3.794 3.960 0.003 0.000 0.244 96 G HA3 -0.168 3.794 3.960 0.003 0.000 0.244 96 G C -0.029 174.887 174.900 0.026 0.000 1.302 96 G CA 0.174 45.286 45.100 0.020 0.000 0.903 96 G HN 2.124 nan 8.290 nan 0.000 0.575 97 C N 0.423 119.735 119.300 0.021 0.000 3.123 97 C HA 0.778 5.240 4.460 0.003 0.000 0.284 97 C C 1.791 176.784 174.990 0.006 0.000 1.076 97 C CA 0.428 59.455 59.018 0.016 0.000 1.416 97 C CB -0.202 27.534 27.740 -0.007 0.000 1.841 97 C HN 2.091 nan 8.230 nan 0.000 0.501 98 A N 3.386 126.247 122.820 0.067 0.000 1.948 98 A HA 0.021 4.343 4.320 0.003 0.000 0.220 98 A C 2.248 179.781 177.584 -0.086 0.000 1.177 98 A CA 2.485 54.586 52.037 0.106 0.000 0.636 98 A CB -0.968 18.216 19.000 0.306 0.000 0.815 98 A HN 1.400 nan 8.150 nan 0.000 0.449 99 G N -0.277 108.328 108.800 -0.325 0.000 2.476 99 G HA2 -0.346 3.616 3.960 0.003 0.000 0.218 99 G HA3 -0.346 3.616 3.960 0.003 0.000 0.218 99 G C 1.695 176.341 174.900 -0.422 0.000 1.164 99 G CA 1.489 46.093 45.100 -0.826 0.000 0.768 99 G HN 0.555 nan 8.290 nan 0.000 0.560 100 R N 1.086 121.460 120.500 -0.210 0.000 2.096 100 R HA 0.020 4.362 4.340 0.003 0.000 0.235 100 R C 2.655 178.899 176.300 -0.093 0.000 1.127 100 R CA 1.890 57.916 56.100 -0.122 0.000 0.968 100 R CB -1.266 28.993 30.300 -0.069 0.000 0.861 100 R HN 0.263 nan 8.270 nan 0.000 0.440 101 G N -0.261 108.492 108.800 -0.078 0.000 2.491 101 G HA2 -0.259 3.703 3.960 0.003 0.000 0.218 101 G HA3 -0.259 3.703 3.960 0.003 0.000 0.218 101 G C 1.472 176.357 174.900 -0.025 0.000 1.180 101 G CA 1.259 46.338 45.100 -0.035 0.000 0.774 101 G HN 0.255 nan 8.290 nan 0.000 0.562 102 V N 1.285 121.169 119.914 -0.051 0.000 2.332 102 V HA -0.191 3.931 4.120 0.003 0.000 0.248 102 V C 2.821 178.907 176.094 -0.013 0.000 1.055 102 V CA 1.723 64.018 62.300 -0.009 0.000 1.038 102 V CB -0.465 31.340 31.823 -0.030 0.000 0.651 102 V HN 0.423 nan 8.190 nan 0.000 0.450 103 I N 0.119 120.649 120.570 -0.066 0.000 2.118 103 I HA -0.290 3.882 4.170 0.003 0.000 0.241 103 I C 2.575 178.702 176.117 0.017 0.000 1.070 103 I CA 2.182 63.462 61.300 -0.033 0.000 1.327 103 I CB -0.890 37.077 38.000 -0.055 0.000 1.034 103 I HN 0.323 nan 8.210 nan 0.000 0.405 104 T N 0.809 115.371 114.554 0.013 0.000 2.708 104 T HA -0.165 4.187 4.350 0.003 0.000 0.266 104 T C 2.073 176.830 174.700 0.094 0.000 1.037 104 T CA 1.440 63.566 62.100 0.043 0.000 1.146 104 T CB -0.435 68.441 68.868 0.013 0.000 0.865 104 T HN 0.491 nan 8.240 nan 0.000 0.435 105 A N 1.982 124.848 122.820 0.076 0.000 1.865 105 A HA -0.098 4.224 4.320 0.003 0.000 0.217 105 A C 2.271 179.981 177.584 0.210 0.000 1.191 105 A CA 1.379 53.490 52.037 0.124 0.000 0.623 105 A CB -0.809 18.245 19.000 0.089 0.000 0.826 105 A HN 0.393 nan 8.150 nan 0.000 0.444 106 I N 0.689 121.365 120.570 0.178 0.000 2.208 106 I HA -0.241 3.931 4.170 0.003 0.000 0.245 106 I C 1.979 178.221 176.117 0.209 0.000 1.097 106 I CA 1.533 62.969 61.300 0.227 0.000 1.363 106 I CB -1.737 36.357 38.000 0.156 0.000 1.051 106 I HN 0.345 nan 8.210 nan 0.000 0.413 107 N N 0.751 119.545 118.700 0.156 0.000 2.166 107 N HA -0.215 4.527 4.740 0.003 0.000 0.186 107 N C 1.837 177.426 175.510 0.132 0.000 1.019 107 N CA 1.105 54.233 53.050 0.128 0.000 0.856 107 N CB -0.647 37.898 38.487 0.098 0.000 0.993 107 N HN 0.322 nan 8.380 nan 0.000 0.426 108 F N 2.025 121.989 119.950 0.023 0.000 2.046 108 F HA -0.107 4.422 4.527 0.003 0.000 0.297 108 F C 2.129 177.910 175.800 -0.032 0.000 1.123 108 F CA 1.222 59.221 58.000 -0.002 0.000 1.199 108 F CB -0.573 38.424 39.000 -0.006 0.000 0.972 108 F HN -0.084 nan 8.300 nan 0.000 0.474 109 L N 0.097 121.283 121.223 -0.060 0.000 2.013 109 L HA -0.258 4.084 4.340 0.003 0.000 0.212 109 L C 2.502 179.141 176.870 -0.384 0.000 1.073 109 L CA 1.956 56.604 54.840 -0.320 0.000 0.753 109 L CB -1.038 40.855 42.059 -0.275 0.000 0.890 109 L HN 0.223 nan 8.230 nan 0.000 0.432 110 E N 0.760 120.902 120.200 -0.096 0.000 2.049 110 E HA -0.266 4.086 4.350 0.003 0.000 0.198 110 E C 2.004 178.575 176.600 -0.048 0.000 1.007 110 E CA 1.885 58.331 56.400 0.077 0.000 0.809 110 E CB -0.048 29.764 29.700 0.186 0.000 0.749 110 E HN 0.446 nan 8.360 nan 0.000 0.450 111 E N -0.342 119.793 120.200 -0.108 0.000 2.106 111 E HA -0.126 4.226 4.350 0.003 0.000 0.192 111 E C 1.167 177.642 176.600 -0.208 0.000 0.984 111 E CA 0.945 57.269 56.400 -0.127 0.000 0.806 111 E CB -0.001 29.638 29.700 -0.101 0.000 0.750 111 E HN 0.259 nan 8.360 nan 0.000 0.458 112 E N 0.069 120.041 120.200 -0.380 0.000 2.365 112 E HA 0.059 4.411 4.350 0.003 0.000 0.188 112 E C 1.081 177.519 176.600 -0.270 0.000 1.102 112 E CA 0.528 56.696 56.400 -0.387 0.000 0.927 112 E CB 0.366 29.664 29.700 -0.671 0.000 1.073 112 E HN 0.370 nan 8.360 nan 0.000 0.467 113 G N 1.813 110.493 108.800 -0.201 0.000 5.306 113 G HA2 -0.504 3.458 3.960 0.003 0.000 0.318 113 G HA3 -0.504 3.458 3.960 0.003 0.000 0.318 113 G C 1.188 175.966 174.900 -0.204 0.000 1.413 113 G CA 1.725 46.743 45.100 -0.136 0.000 0.981 113 G HN 0.879 nan 8.290 nan 0.000 0.788 114 A N -1.403 121.275 122.820 -0.236 0.000 1.520 114 A HA -0.397 3.925 4.320 0.003 0.000 0.366 114 A C 1.852 179.322 177.584 -0.191 0.000 1.703 114 A CA 3.559 55.420 52.037 -0.292 0.000 1.083 114 A CB -1.855 16.828 19.000 -0.529 0.000 1.474 114 A HN 1.859 nan 8.150 nan 0.000 0.718 115 Y N 0.748 121.031 120.300 -0.028 0.000 2.165 115 Y HA 0.025 4.577 4.550 0.003 0.000 0.286 115 Y C 1.570 177.452 175.900 -0.030 0.000 1.155 115 Y CA 1.195 59.279 58.100 -0.027 0.000 1.164 115 Y CB -0.529 37.924 38.460 -0.011 0.000 0.978 115 Y HN 0.682 nan 8.280 nan 0.000 0.513 116 E N 1.806 122.072 120.200 0.111 0.000 2.026 116 E HA -0.025 4.327 4.350 0.003 0.000 0.249 116 E C -0.860 175.750 176.600 0.016 0.000 1.273 116 E CA 0.323 56.752 56.400 0.048 0.000 0.991 116 E CB -0.418 29.292 29.700 0.016 0.000 1.076 116 E HN 0.447 nan 8.360 nan 0.000 0.438 117 D N 1.176 121.589 120.400 0.021 0.000 4.243 117 D HA 0.035 4.676 4.640 0.003 0.000 0.333 117 D C -1.098 175.204 176.300 0.004 0.000 1.611 117 D CA -0.258 53.746 54.000 0.007 0.000 0.979 117 D CB 0.757 41.562 40.800 0.008 0.000 1.457 117 D HN 0.375 nan 8.370 nan 0.000 0.646 118 D N 0.861 121.263 120.400 0.003 0.000 2.696 118 D HA 0.163 4.805 4.640 0.003 0.000 0.269 118 D C -0.198 176.102 176.300 -0.001 0.000 1.319 118 D CA -0.100 53.898 54.000 -0.004 0.000 0.826 118 D CB 0.116 40.914 40.800 -0.003 0.000 1.086 118 D HN 0.170 nan 8.370 nan 0.000 0.481 119 L N 1.063 122.289 121.223 0.005 0.000 2.416 119 L HA 0.106 4.448 4.340 0.003 0.000 0.272 119 L C 1.301 178.153 176.870 -0.030 0.000 1.161 119 L CA -0.070 54.780 54.840 0.017 0.000 0.845 119 L CB 0.889 42.971 42.059 0.039 0.000 1.119 119 L HN -0.103 nan 8.230 nan 0.000 0.464 120 D N 2.145 122.542 120.400 -0.004 0.000 2.183 120 D HA 0.053 4.695 4.640 0.003 0.000 0.205 120 D C -0.101 175.937 176.300 -0.436 0.000 0.962 120 D CA 1.507 55.423 54.000 -0.141 0.000 0.849 120 D CB 0.381 41.220 40.800 0.065 0.000 0.978 120 D HN 0.215 nan 8.370 nan 0.000 0.488 121 F N -0.267 119.689 119.950 0.011 0.000 2.613 121 F HA 0.359 4.888 4.527 0.004 0.000 0.310 121 F C -0.518 175.243 175.800 -0.065 0.000 1.085 121 F CA -0.998 56.968 58.000 -0.057 0.000 0.945 121 F CB 2.304 41.341 39.000 0.062 0.000 1.298 121 F HN -0.440 nan 8.300 nan 0.000 0.455 122 V N 2.735 122.610 119.914 -0.066 0.000 2.525 122 V HA 0.429 4.551 4.120 0.003 0.000 0.299 122 V C -1.240 174.649 176.094 -0.342 0.000 1.034 122 V CA -0.879 61.345 62.300 -0.126 0.000 0.863 122 V CB 1.757 33.452 31.823 -0.213 0.000 0.999 122 V HN 0.509 nan 8.190 nan 0.000 0.423 123 F N 3.911 123.781 119.950 -0.133 0.000 2.426 123 F HA 0.580 5.109 4.527 0.003 0.000 0.348 123 F C -0.377 175.325 175.800 -0.165 0.000 1.124 123 F CA -0.612 57.332 58.000 -0.094 0.000 1.008 123 F CB 1.534 40.520 39.000 -0.024 0.000 1.139 123 F HN 0.394 nan 8.300 nan 0.000 0.452 124 Y N 1.827 122.228 120.300 0.167 0.000 2.454 124 Y HA 0.189 4.740 4.550 0.003 0.000 0.345 124 Y C 0.167 176.080 175.900 0.020 0.000 0.970 124 Y CA -0.995 57.153 58.100 0.080 0.000 1.204 124 Y CB 0.419 38.893 38.460 0.024 0.000 1.122 124 Y HN 0.400 nan 8.280 nan 0.000 0.514 125 D N 3.792 124.275 120.400 0.138 0.000 2.468 125 D HA 0.231 4.873 4.640 0.003 0.000 0.218 125 D C -0.546 175.731 176.300 -0.038 0.000 1.155 125 D CA -0.015 54.002 54.000 0.029 0.000 0.924 125 D CB 0.280 41.091 40.800 0.018 0.000 1.029 125 D HN 0.185 nan 8.370 nan 0.000 0.515 126 V N 3.850 123.649 119.914 -0.193 0.000 2.953 126 V HA 0.221 4.343 4.120 0.003 0.000 0.304 126 V C 1.043 177.014 176.094 -0.206 0.000 1.073 126 V CA -0.975 61.173 62.300 -0.254 0.000 1.064 126 V CB 1.158 32.589 31.823 -0.654 0.000 1.047 126 V HN 0.477 nan 8.190 nan 0.000 0.478 127 L N 1.488 122.594 121.223 -0.196 0.000 2.464 127 L HA 0.508 4.849 4.340 0.003 0.000 0.264 127 L C 1.417 178.191 176.870 -0.160 0.000 1.199 127 L CA 0.185 54.902 54.840 -0.205 0.000 0.818 127 L CB 0.066 41.923 42.059 -0.338 0.000 1.102 127 L HN 0.669 nan 8.230 nan 0.000 0.473 128 G N 0.720 109.458 108.800 -0.104 0.000 2.446 128 G HA2 -0.224 3.738 3.960 0.003 0.000 0.217 128 G HA3 -0.224 3.738 3.960 0.003 0.000 0.217 128 G C 1.031 175.915 174.900 -0.025 0.000 1.168 128 G CA 0.897 45.974 45.100 -0.037 0.000 0.771 128 G HN 0.928 nan 8.290 nan 0.000 0.551 129 D N -0.190 120.158 120.400 -0.087 0.000 2.144 129 D HA -0.084 4.558 4.640 0.003 0.000 0.200 129 D C 1.545 177.816 176.300 -0.048 0.000 0.978 129 D CA 1.056 55.019 54.000 -0.063 0.000 0.833 129 D CB -0.224 40.532 40.800 -0.073 0.000 0.961 129 D HN 0.079 nan 8.370 nan 0.000 0.470 130 V N 1.614 121.430 119.914 -0.163 0.000 5.889 130 V HA -0.235 3.887 4.120 0.003 0.000 0.209 130 V C 1.179 177.371 176.094 0.164 0.000 0.681 130 V CA 0.592 62.897 62.300 0.008 0.000 0.547 130 V CB -1.055 30.893 31.823 0.209 0.000 0.309 130 V HN 0.158 nan 8.190 nan 0.000 0.471 131 V N 2.042 122.085 119.914 0.214 0.000 3.573 131 V HA 0.324 4.446 4.120 0.003 0.000 0.270 131 V C 0.861 177.111 176.094 0.259 0.000 1.221 131 V CA 0.745 63.180 62.300 0.225 0.000 1.163 131 V CB -0.965 30.967 31.823 0.182 0.000 0.847 131 V HN 1.398 nan 8.190 nan 0.000 0.468 132 C N -2.794 116.714 119.300 0.347 0.000 3.320 132 C HA 0.812 5.274 4.460 0.003 0.000 0.335 132 C C 1.874 176.948 174.990 0.139 0.000 1.430 132 C CA -0.227 58.898 59.018 0.179 0.000 1.271 132 C CB 1.002 28.788 27.740 0.078 0.000 1.609 132 C HN 0.323 nan 8.230 nan 0.000 0.457 133 G N 0.466 109.313 108.800 0.079 0.000 2.432 133 G HA2 0.171 4.133 3.960 0.003 0.000 0.219 133 G HA3 0.171 4.133 3.960 0.003 0.000 0.219 133 G C 1.427 176.337 174.900 0.016 0.000 1.135 133 G CA 1.441 46.600 45.100 0.098 0.000 0.767 133 G HN 1.434 nan 8.290 nan 0.000 0.550 134 G N 0.744 109.476 108.800 -0.112 0.000 2.446 134 G HA2 -0.191 3.771 3.960 0.003 0.000 0.217 134 G HA3 -0.191 3.771 3.960 0.003 0.000 0.217 134 G C 1.410 176.167 174.900 -0.239 0.000 1.168 134 G CA 0.729 45.678 45.100 -0.252 0.000 0.771 134 G HN 0.352 nan 8.290 nan 0.000 0.551 135 F N 1.373 121.347 119.950 0.039 0.000 2.771 135 F HA 0.311 4.840 4.527 0.004 0.000 0.299 135 F C 2.492 178.332 175.800 0.067 0.000 1.177 135 F CA 0.166 58.199 58.000 0.055 0.000 1.450 135 F CB 0.015 39.069 39.000 0.089 0.000 1.114 135 F HN 0.239 nan 8.300 nan 0.000 0.587 136 A N -1.097 121.781 122.820 0.096 0.000 2.308 136 A HA 0.134 4.456 4.320 0.003 0.000 0.217 136 A C 1.956 179.383 177.584 -0.262 0.000 1.216 136 A CA -0.014 51.941 52.037 -0.137 0.000 0.864 136 A CB -0.482 18.333 19.000 -0.309 0.000 0.902 136 A HN 0.227 nan 8.150 nan 0.000 0.499 137 M N 1.054 120.577 119.600 -0.128 0.000 2.089 137 M HA -0.098 4.384 4.480 0.003 0.000 0.257 137 M C -1.139 175.005 176.300 -0.261 0.000 1.071 137 M CA 2.108 57.318 55.300 -0.149 0.000 1.096 137 M CB -0.979 31.566 32.600 -0.092 0.000 1.330 137 M HN 0.144 nan 8.290 nan 0.000 0.403 138 P HA -0.075 nan 4.420 nan 0.000 0.225 138 P C 1.283 178.337 177.300 -0.409 0.000 1.148 138 P CA 1.139 63.821 63.100 -0.697 0.000 0.779 138 P CB -0.243 31.013 31.700 -0.740 0.000 0.780 139 I N -1.929 118.450 120.570 -0.318 0.000 3.904 139 I HA 0.119 4.291 4.170 0.003 0.000 0.333 139 I C 0.726 176.679 176.117 -0.274 0.000 1.361 139 I CA -0.391 60.725 61.300 -0.307 0.000 1.116 139 I CB 0.057 37.799 38.000 -0.430 0.000 1.028 139 I HN -0.180 nan 8.210 nan 0.000 0.398 140 R N 0.648 121.024 120.500 -0.207 0.000 2.649 140 R HA -0.005 4.337 4.340 0.003 0.000 0.270 140 R C 1.399 177.696 176.300 -0.004 0.000 1.105 140 R CA -0.076 56.003 56.100 -0.035 0.000 1.193 140 R CB 0.581 30.864 30.300 -0.028 0.000 1.120 140 R HN 0.086 nan 8.270 nan 0.000 0.561 141 E N 1.310 121.534 120.200 0.039 0.000 2.239 141 E HA -0.340 4.011 4.350 0.003 0.000 0.240 141 E C -0.299 176.298 176.600 -0.006 0.000 1.079 141 E CA 2.214 58.627 56.400 0.021 0.000 0.991 141 E CB -0.227 29.485 29.700 0.020 0.000 0.863 141 E HN 0.609 nan 8.360 nan 0.000 0.491 142 N N -0.398 118.291 118.700 -0.018 0.000 2.806 142 N HA 0.125 4.867 4.740 0.003 0.000 0.315 142 N C -0.504 174.968 175.510 -0.063 0.000 1.738 142 N CA -0.531 52.500 53.050 -0.032 0.000 0.993 142 N CB 0.613 39.088 38.487 -0.020 0.000 1.324 142 N HN -0.009 nan 8.380 nan 0.000 0.493 143 K N 0.322 120.675 120.400 -0.079 0.000 3.690 143 K HA 0.479 4.801 4.320 0.003 0.000 0.291 143 K C 0.187 176.761 176.600 -0.044 0.000 0.984 143 K CA -0.546 55.675 56.287 -0.109 0.000 1.581 143 K CB -0.724 31.651 32.500 -0.208 0.000 3.336 143 K HN 0.058 nan 8.250 nan 0.000 0.998 144 A N 1.851 124.669 122.820 -0.004 0.000 2.531 144 A HA 0.040 4.362 4.320 0.003 0.000 0.236 144 A C 0.634 178.215 177.584 -0.005 0.000 1.062 144 A CA 0.398 52.473 52.037 0.064 0.000 0.760 144 A CB 0.135 19.202 19.000 0.112 0.000 0.995 144 A HN 0.397 nan 8.150 nan 0.000 0.501 145 Q N 0.156 119.951 119.800 -0.009 0.000 2.280 145 Q HA 0.106 4.448 4.340 0.003 0.000 0.228 145 Q C -0.473 175.507 176.000 -0.033 0.000 0.857 145 Q CA 0.756 56.545 55.803 -0.024 0.000 0.939 145 Q CB 0.620 29.340 28.738 -0.029 0.000 1.114 145 Q HN 0.966 nan 8.270 nan 0.000 0.514 146 E N 0.210 120.392 120.200 -0.031 0.000 2.291 146 E HA 0.549 4.901 4.350 0.003 0.000 0.276 146 E C -0.870 175.639 176.600 -0.151 0.000 0.896 146 E CA -0.404 55.928 56.400 -0.113 0.000 0.774 146 E CB 1.883 31.542 29.700 -0.069 0.000 1.227 146 E HN -0.082 nan 8.360 nan 0.000 0.413 147 I N 2.115 122.528 120.570 -0.261 0.000 2.525 147 I HA 0.420 4.592 4.170 0.003 0.000 0.301 147 I C -1.073 174.794 176.117 -0.417 0.000 0.992 147 I CA -1.159 60.059 61.300 -0.137 0.000 1.162 147 I CB 1.081 39.063 38.000 -0.030 0.000 1.332 147 I HN 0.518 nan 8.210 nan 0.000 0.458 148 Y N 4.987 125.391 120.300 0.174 0.000 2.346 148 Y HA 0.513 5.064 4.550 0.003 0.000 0.332 148 Y C -0.288 175.705 175.900 0.155 0.000 0.985 148 Y CA -0.563 57.625 58.100 0.148 0.000 1.112 148 Y CB 1.596 40.152 38.460 0.159 0.000 1.170 148 Y HN 0.290 nan 8.280 nan 0.000 0.447 149 I N 4.519 125.224 120.570 0.225 0.000 2.331 149 I HA 0.361 4.533 4.170 0.003 0.000 0.292 149 I C -0.472 175.735 176.117 0.150 0.000 0.998 149 I CA -0.904 60.501 61.300 0.176 0.000 1.267 149 I CB 0.947 39.009 38.000 0.104 0.000 1.386 149 I HN 0.248 nan 8.210 nan 0.000 0.476 150 V N 5.989 125.979 119.914 0.128 0.000 2.567 150 V HA 0.513 4.635 4.120 0.003 0.000 0.289 150 V C 0.190 176.316 176.094 0.055 0.000 1.049 150 V CA -0.300 62.049 62.300 0.081 0.000 0.969 150 V CB 1.257 33.117 31.823 0.062 0.000 0.995 150 V HN 1.070 nan 8.190 nan 0.000 0.471 151 C N 1.925 121.241 119.300 0.026 0.000 3.249 151 C HA 0.919 5.381 4.460 0.003 0.000 0.350 151 C C -0.338 174.642 174.990 -0.017 0.000 1.431 151 C CA -0.223 58.804 59.018 0.016 0.000 1.209 151 C CB 1.215 28.974 27.740 0.030 0.000 1.546 151 C HN 1.065 nan 8.230 nan 0.000 0.450 152 S N -0.738 114.957 115.700 -0.008 0.000 2.697 152 S HA 0.733 5.205 4.470 0.003 0.000 0.289 152 S C 0.330 174.939 174.600 0.015 0.000 1.149 152 S CA 0.143 58.328 58.200 -0.024 0.000 0.850 152 S CB 1.093 64.275 63.200 -0.031 0.000 1.151 152 S HN 2.381 nan 8.310 nan 0.000 0.491 153 G N 0.029 108.848 108.800 0.033 0.000 3.340 153 G HA2 0.252 4.214 3.960 0.003 0.000 0.240 153 G HA3 0.252 4.214 3.960 0.003 0.000 0.240 153 G C -0.169 174.761 174.900 0.050 0.000 1.327 153 G CA -0.269 44.865 45.100 0.056 0.000 1.170 153 G HN 0.670 nan 8.290 nan 0.000 0.520 154 E N 0.340 120.564 120.200 0.040 0.000 2.197 154 E HA 0.168 4.520 4.350 0.003 0.000 0.281 154 E C 1.147 177.777 176.600 0.050 0.000 0.995 154 E CA -0.819 55.604 56.400 0.038 0.000 0.808 154 E CB 1.615 31.331 29.700 0.027 0.000 1.093 154 E HN -0.027 nan 8.360 nan 0.000 0.394 155 M N 3.634 123.264 119.600 0.050 0.000 2.151 155 M HA -0.266 4.216 4.480 0.003 0.000 0.256 155 M C 1.492 177.842 176.300 0.082 0.000 1.072 155 M CA 2.206 57.544 55.300 0.063 0.000 1.090 155 M CB -0.262 32.364 32.600 0.044 0.000 1.294 155 M HN 0.670 nan 8.290 nan 0.000 0.415 156 M N 0.056 119.688 119.600 0.053 0.000 2.080 156 M HA -0.166 4.316 4.480 0.003 0.000 0.260 156 M C 2.425 178.793 176.300 0.114 0.000 1.068 156 M CA 2.079 57.415 55.300 0.060 0.000 1.109 156 M CB -1.915 30.694 32.600 0.015 0.000 1.342 156 M HN 0.505 nan 8.290 nan 0.000 0.405 157 A N -0.067 122.800 122.820 0.078 0.000 1.933 157 A HA -0.169 4.153 4.320 0.003 0.000 0.218 157 A C 2.226 179.860 177.584 0.082 0.000 1.175 157 A CA 1.708 53.787 52.037 0.071 0.000 0.628 157 A CB -0.566 18.459 19.000 0.042 0.000 0.814 157 A HN 0.519 nan 8.150 nan 0.000 0.444 158 M N -2.475 117.177 119.600 0.087 0.000 2.156 158 M HA -0.076 4.406 4.480 0.003 0.000 0.264 158 M C 2.273 178.627 176.300 0.090 0.000 1.067 158 M CA 1.828 57.172 55.300 0.073 0.000 1.131 158 M CB -0.550 32.090 32.600 0.067 0.000 1.368 158 M HN 0.594 nan 8.290 nan 0.000 0.416 159 Y N 1.438 121.746 120.300 0.013 0.000 2.097 159 Y HA -0.288 4.263 4.550 0.002 0.000 0.282 159 Y C 2.459 178.366 175.900 0.012 0.000 1.152 159 Y CA 1.918 60.026 58.100 0.013 0.000 1.136 159 Y CB -0.529 37.939 38.460 0.013 0.000 0.975 159 Y HN 0.168 nan 8.280 nan 0.000 0.498 160 A N 0.833 123.784 122.820 0.218 0.000 1.892 160 A HA -0.241 4.080 4.320 0.003 0.000 0.218 160 A C 2.461 180.041 177.584 -0.006 0.000 1.188 160 A CA 2.495 54.600 52.037 0.115 0.000 0.631 160 A CB -1.705 17.377 19.000 0.136 0.000 0.822 160 A HN 0.707 nan 8.150 nan 0.000 0.447 161 A N 0.039 122.863 122.820 0.007 0.000 1.883 161 A HA -0.264 4.058 4.320 0.003 0.000 0.217 161 A C 2.111 179.657 177.584 -0.063 0.000 1.186 161 A CA 1.939 53.971 52.037 -0.009 0.000 0.624 161 A CB -0.826 18.181 19.000 0.011 0.000 0.822 161 A HN 0.733 nan 8.150 nan 0.000 0.444 162 N N -0.251 118.385 118.700 -0.106 0.000 2.142 162 N HA -0.196 4.546 4.740 0.003 0.000 0.186 162 N C 1.857 177.246 175.510 -0.203 0.000 1.023 162 N CA 1.480 54.442 53.050 -0.147 0.000 0.852 162 N CB -0.385 38.004 38.487 -0.163 0.000 0.998 162 N HN 0.701 nan 8.380 nan 0.000 0.424 163 N N 0.813 119.323 118.700 -0.317 0.000 2.084 163 N HA -0.127 4.615 4.740 0.003 0.000 0.190 163 N C 2.044 177.466 175.510 -0.147 0.000 1.030 163 N CA 0.834 53.703 53.050 -0.301 0.000 0.849 163 N CB -0.038 38.213 38.487 -0.394 0.000 1.012 163 N HN 0.277 nan 8.380 nan 0.000 0.423 164 I N 0.744 121.248 120.570 -0.110 0.000 2.286 164 I HA -0.226 3.946 4.170 0.003 0.000 0.248 164 I C 2.281 178.327 176.117 -0.117 0.000 1.115 164 I CA 0.735 61.978 61.300 -0.096 0.000 1.392 164 I CB -0.286 37.674 38.000 -0.066 0.000 1.065 164 I HN 0.150 nan 8.210 nan 0.000 0.418 165 S N 0.831 116.469 115.700 -0.102 0.000 2.374 165 S HA -0.228 4.244 4.470 0.003 0.000 0.227 165 S C 1.904 176.457 174.600 -0.079 0.000 1.037 165 S CA 1.422 59.569 58.200 -0.089 0.000 1.024 165 S CB -0.248 62.907 63.200 -0.076 0.000 0.861 165 S HN 0.400 nan 8.310 nan 0.000 0.456 166 K N 0.763 121.114 120.400 -0.082 0.000 2.020 166 K HA -0.116 4.206 4.320 0.003 0.000 0.212 166 K C 2.453 179.027 176.600 -0.043 0.000 1.050 166 K CA 1.358 57.607 56.287 -0.064 0.000 0.929 166 K CB -0.751 31.706 32.500 -0.072 0.000 0.714 166 K HN 0.445 nan 8.250 nan 0.000 0.443 167 G N 1.564 110.341 108.800 -0.039 0.000 2.440 167 G HA2 -0.247 3.715 3.960 0.003 0.000 0.218 167 G HA3 -0.247 3.715 3.960 0.003 0.000 0.218 167 G C 1.524 176.461 174.900 0.061 0.000 1.154 167 G CA 0.896 46.002 45.100 0.010 0.000 0.767 167 G HN 0.171 nan 8.290 nan 0.000 0.552 168 I N 0.515 121.074 120.570 -0.017 0.000 2.208 168 I HA -0.205 3.967 4.170 0.003 0.000 0.245 168 I C 2.783 178.928 176.117 0.047 0.000 1.097 168 I CA 0.594 61.891 61.300 -0.004 0.000 1.363 168 I CB -0.395 37.546 38.000 -0.098 0.000 1.051 168 I HN 0.034 nan 8.210 nan 0.000 0.413 169 V N 1.300 121.212 119.914 -0.003 0.000 2.278 169 V HA -0.330 3.792 4.120 0.003 0.000 0.251 169 V C 2.537 178.612 176.094 -0.031 0.000 1.062 169 V CA 1.830 64.119 62.300 -0.019 0.000 1.038 169 V CB -0.865 30.937 31.823 -0.035 0.000 0.646 169 V HN 0.418 nan 8.190 nan 0.000 0.447 170 K N -0.531 119.832 120.400 -0.063 0.000 2.103 170 K HA -0.188 4.134 4.320 0.003 0.000 0.207 170 K C 1.940 178.388 176.600 -0.254 0.000 1.048 170 K CA 1.862 58.037 56.287 -0.187 0.000 0.930 170 K CB -0.797 31.527 32.500 -0.293 0.000 0.716 170 K HN 0.603 nan 8.250 nan 0.000 0.444 171 Y N 0.569 120.835 120.300 -0.058 0.000 2.397 171 Y HA 0.090 4.642 4.550 0.003 0.000 0.292 171 Y C 2.479 178.347 175.900 -0.053 0.000 1.115 171 Y CA 0.649 58.716 58.100 -0.055 0.000 1.208 171 Y CB -0.437 37.983 38.460 -0.066 0.000 1.046 171 Y HN 0.033 nan 8.280 nan 0.000 0.552 172 A N 0.774 123.646 122.820 0.085 0.000 1.877 172 A HA -0.208 4.114 4.320 0.003 0.000 0.216 172 A C 1.976 179.563 177.584 0.005 0.000 1.186 172 A CA 2.026 54.080 52.037 0.028 0.000 0.620 172 A CB -0.651 18.350 19.000 0.002 0.000 0.822 172 A HN 0.415 nan 8.150 nan 0.000 0.443 173 N N 0.539 119.231 118.700 -0.014 0.000 2.244 173 N HA -0.105 4.637 4.740 0.003 0.000 0.183 173 N C 1.804 177.298 175.510 -0.027 0.000 1.016 173 N CA 1.665 54.699 53.050 -0.026 0.000 0.866 173 N CB -0.385 38.078 38.487 -0.040 0.000 0.980 173 N HN 0.633 nan 8.380 nan 0.000 0.430 174 S N -1.335 114.346 115.700 -0.032 0.000 2.558 174 S HA 0.291 4.763 4.470 0.003 0.000 0.217 174 S C 1.150 175.750 174.600 -0.001 0.000 0.975 174 S CA 0.305 58.487 58.200 -0.029 0.000 0.912 174 S CB 0.495 63.657 63.200 -0.063 0.000 0.776 174 S HN 0.341 nan 8.310 nan 0.000 0.526 175 G N 1.211 110.020 108.800 0.014 0.000 3.354 175 G HA2 0.489 4.451 3.960 0.003 0.000 0.174 175 G HA3 0.489 4.451 3.960 0.003 0.000 0.174 175 G C 0.112 175.016 174.900 0.006 0.000 1.140 175 G CA 0.162 45.272 45.100 0.016 0.000 0.897 175 G HN 0.582 nan 8.290 nan 0.000 0.685 176 S N -1.054 114.648 115.700 0.004 0.000 2.817 176 S HA 0.281 4.753 4.470 0.003 0.000 0.262 176 S C 0.202 174.795 174.600 -0.012 0.000 1.051 176 S CA -0.019 58.177 58.200 -0.006 0.000 1.185 176 S CB 0.481 63.674 63.200 -0.010 0.000 1.152 176 S HN 0.524 nan 8.310 nan 0.000 0.653 177 V N 3.925 123.834 119.914 -0.008 0.000 2.599 177 V HA 0.349 4.471 4.120 0.003 0.000 0.300 177 V C 0.257 176.332 176.094 -0.031 0.000 1.034 177 V CA 0.164 62.451 62.300 -0.022 0.000 1.115 177 V CB -0.224 31.586 31.823 -0.022 0.000 0.934 177 V HN 0.369 nan 8.190 nan 0.000 0.485 178 R N 3.027 123.495 120.500 -0.053 0.000 2.837 178 R HA 0.549 4.891 4.340 0.003 0.000 0.271 178 R C -0.993 175.237 176.300 -0.117 0.000 0.993 178 R CA -1.292 54.768 56.100 -0.066 0.000 0.931 178 R CB 1.913 32.181 30.300 -0.052 0.000 1.206 178 R HN 0.573 nan 8.270 nan 0.000 0.474 179 L N 1.742 122.896 121.223 -0.115 0.000 2.325 179 L HA 0.332 4.674 4.340 0.003 0.000 0.284 179 L C 1.142 177.894 176.870 -0.197 0.000 1.089 179 L CA 0.594 55.337 54.840 -0.161 0.000 0.836 179 L CB 0.950 42.950 42.059 -0.098 0.000 1.184 179 L HN 0.862 nan 8.230 nan 0.000 0.444 180 G N 3.330 111.877 108.800 -0.423 0.000 2.394 180 G HA2 0.400 4.362 3.960 0.003 0.000 0.215 180 G HA3 0.400 4.362 3.960 0.003 0.000 0.215 180 G C 0.552 175.430 174.900 -0.037 0.000 1.165 180 G CA 0.656 45.548 45.100 -0.347 0.000 0.784 180 G HN 1.122 nan 8.290 nan 0.000 0.535 181 G N -1.640 107.153 108.800 -0.013 0.000 2.315 181 G HA2 0.400 4.362 3.960 0.003 0.000 0.294 181 G HA3 0.400 4.362 3.960 0.003 0.000 0.294 181 G C -1.742 173.279 174.900 0.201 0.000 1.300 181 G CA -0.989 44.202 45.100 0.151 0.000 0.843 181 G HN 0.311 nan 8.290 nan 0.000 0.527 182 L N 0.216 121.537 121.223 0.163 0.000 2.317 182 L HA 0.649 4.991 4.340 0.003 0.000 0.281 182 L C -0.338 176.621 176.870 0.148 0.000 1.024 182 L CA -0.836 54.089 54.840 0.140 0.000 0.810 182 L CB 1.893 44.000 42.059 0.080 0.000 1.240 182 L HN 0.351 nan 8.230 nan 0.000 0.427 183 I N 2.455 123.104 120.570 0.133 0.000 2.354 183 I HA 0.169 4.341 4.170 0.003 0.000 0.286 183 I C -0.181 175.953 176.117 0.028 0.000 1.007 183 I CA -0.349 61.009 61.300 0.098 0.000 1.167 183 I CB 1.695 39.754 38.000 0.099 0.000 1.320 183 I HN 0.596 nan 8.210 nan 0.000 0.458 184 C N 6.252 125.538 119.300 -0.025 0.000 2.416 184 C HA 0.245 4.707 4.460 0.003 0.000 0.355 184 C C 0.613 175.419 174.990 -0.307 0.000 1.211 184 C CA -0.408 58.528 59.018 -0.137 0.000 1.699 184 C CB -1.220 26.451 27.740 -0.116 0.000 2.310 184 C HN 0.775 nan 8.230 nan 0.000 0.539 185 N N 3.889 122.462 118.700 -0.212 0.000 2.521 185 N HA 0.159 4.900 4.740 0.003 0.000 0.236 185 N C 0.091 175.423 175.510 -0.296 0.000 1.067 185 N CA 0.138 53.053 53.050 -0.225 0.000 0.939 185 N CB 0.705 39.135 38.487 -0.094 0.000 1.201 185 N HN 0.774 nan 8.380 nan 0.000 0.511 186 S N 2.751 118.131 115.700 -0.534 0.000 2.642 186 S HA -0.095 4.377 4.470 0.003 0.000 0.308 186 S C 0.862 175.357 174.600 -0.174 0.000 1.255 186 S CA 0.394 58.321 58.200 -0.456 0.000 1.057 186 S CB 0.264 63.140 63.200 -0.539 0.000 0.785 186 S HN 0.722 nan 8.310 nan 0.000 0.500 187 R N 3.016 123.464 120.500 -0.086 0.000 2.668 187 R HA 0.206 4.548 4.340 0.003 0.000 0.435 187 R C -0.199 176.104 176.300 0.004 0.000 1.059 187 R CA -0.210 55.869 56.100 -0.035 0.000 1.073 187 R CB -0.383 29.900 30.300 -0.028 0.000 1.401 187 R HN 0.845 nan 8.270 nan 0.000 0.590 188 N N 1.243 119.961 118.700 0.029 0.000 2.714 188 N HA -0.160 4.581 4.740 0.003 0.000 0.252 188 N C -0.721 174.823 175.510 0.056 0.000 1.014 188 N CA 1.851 54.936 53.050 0.058 0.000 0.735 188 N CB -1.267 37.243 38.487 0.039 0.000 0.924 188 N HN 0.532 nan 8.380 nan 0.000 0.540 189 T N -3.534 111.061 114.554 0.068 0.000 2.909 189 T HA 0.244 4.596 4.350 0.003 0.000 0.289 189 T C 1.202 175.944 174.700 0.070 0.000 1.005 189 T CA -0.765 61.371 62.100 0.060 0.000 1.084 189 T CB 2.064 70.968 68.868 0.061 0.000 0.975 189 T HN -0.022 nan 8.240 nan 0.000 0.509 190 D N 1.723 122.155 120.400 0.054 0.000 2.469 190 D HA -0.177 4.465 4.640 0.003 0.000 0.216 190 D C 1.144 177.477 176.300 0.055 0.000 1.104 190 D CA 1.657 55.686 54.000 0.048 0.000 0.950 190 D CB 0.026 40.850 40.800 0.040 0.000 1.283 190 D HN 0.592 nan 8.370 nan 0.000 0.502 191 R N 1.120 121.660 120.500 0.065 0.000 3.782 191 R HA 0.111 4.453 4.340 0.003 0.000 0.291 191 R C 1.304 177.658 176.300 0.089 0.000 1.539 191 R CA -0.162 55.980 56.100 0.071 0.000 1.345 191 R CB 0.292 30.647 30.300 0.091 0.000 1.408 191 R HN 0.298 nan 8.270 nan 0.000 0.654 192 E N 1.964 122.228 120.200 0.107 0.000 2.055 192 E HA -0.307 4.045 4.350 0.003 0.000 0.209 192 E C 1.422 178.130 176.600 0.180 0.000 1.036 192 E CA 2.324 58.825 56.400 0.169 0.000 0.849 192 E CB 0.173 30.041 29.700 0.280 0.000 0.767 192 E HN 0.486 nan 8.360 nan 0.000 0.461 193 D N 0.145 120.614 120.400 0.114 0.000 2.116 193 D HA -0.258 4.384 4.640 0.003 0.000 0.193 193 D C 1.649 177.957 176.300 0.013 0.000 0.998 193 D CA 1.738 55.743 54.000 0.008 0.000 0.836 193 D CB -0.678 39.947 40.800 -0.291 0.000 0.951 193 D HN 0.436 nan 8.370 nan 0.000 0.449 194 E N 0.492 120.703 120.200 0.020 0.000 2.051 194 E HA -0.098 4.254 4.350 0.003 0.000 0.192 194 E C 2.599 179.169 176.600 -0.049 0.000 0.991 194 E CA 0.556 56.978 56.400 0.037 0.000 0.799 194 E CB -0.151 29.645 29.700 0.160 0.000 0.748 194 E HN 0.299 nan 8.360 nan 0.000 0.449 195 L N 0.870 122.102 121.223 0.015 0.000 1.971 195 L HA -0.254 4.088 4.340 0.003 0.000 0.215 195 L C 2.482 179.296 176.870 -0.092 0.000 1.072 195 L CA 0.918 55.738 54.840 -0.033 0.000 0.758 195 L CB -0.451 41.642 42.059 0.056 0.000 0.889 195 L HN 0.217 nan 8.230 nan 0.000 0.433 196 I N -0.108 120.455 120.570 -0.013 0.000 2.163 196 I HA -0.308 3.864 4.170 0.003 0.000 0.243 196 I C 2.564 178.653 176.117 -0.046 0.000 1.085 196 I CA 1.793 63.090 61.300 -0.006 0.000 1.347 196 I CB -0.947 37.088 38.000 0.058 0.000 1.044 196 I HN 0.262 nan 8.210 nan 0.000 0.408 197 I N 0.997 121.533 120.570 -0.056 0.000 2.208 197 I HA -0.295 3.876 4.170 0.003 0.000 0.245 197 I C 2.787 178.808 176.117 -0.160 0.000 1.097 197 I CA 1.406 62.661 61.300 -0.075 0.000 1.363 197 I CB -0.496 37.468 38.000 -0.059 0.000 1.051 197 I HN 0.146 nan 8.210 nan 0.000 0.413 198 A N 0.838 123.464 122.820 -0.324 0.000 1.883 198 A HA -0.246 4.076 4.320 0.003 0.000 0.217 198 A C 2.266 179.674 177.584 -0.294 0.000 1.186 198 A CA 1.800 53.517 52.037 -0.533 0.000 0.624 198 A CB -0.890 17.349 19.000 -1.268 0.000 0.822 198 A HN 0.387 nan 8.150 nan 0.000 0.444 199 L N -0.246 120.852 121.223 -0.208 0.000 2.017 199 L HA -0.052 4.290 4.340 0.003 0.000 0.208 199 L C 2.712 179.539 176.870 -0.072 0.000 1.073 199 L CA 2.269 57.044 54.840 -0.108 0.000 0.745 199 L CB -1.018 41.002 42.059 -0.064 0.000 0.894 199 L HN 0.371 nan 8.230 nan 0.000 0.432 200 A N -0.193 122.592 122.820 -0.058 0.000 1.873 200 A HA -0.331 3.991 4.320 0.003 0.000 0.218 200 A C 2.104 179.669 177.584 -0.032 0.000 1.193 200 A CA 2.502 54.522 52.037 -0.028 0.000 0.629 200 A CB -1.226 17.769 19.000 -0.008 0.000 0.826 200 A HN 0.719 nan 8.150 nan 0.000 0.447 201 N N -0.608 118.062 118.700 -0.050 0.000 2.043 201 N HA -0.156 4.586 4.740 0.003 0.000 0.193 201 N C 1.797 177.287 175.510 -0.033 0.000 1.037 201 N CA 1.312 54.339 53.050 -0.038 0.000 0.851 201 N CB -0.133 38.325 38.487 -0.048 0.000 1.027 201 N HN 0.236 nan 8.380 nan 0.000 0.422 202 K N 1.114 121.486 120.400 -0.047 0.000 2.113 202 K HA -0.106 4.216 4.320 0.003 0.000 0.208 202 K C 1.915 178.500 176.600 -0.024 0.000 1.047 202 K CA 0.982 57.251 56.287 -0.031 0.000 0.928 202 K CB -0.419 32.059 32.500 -0.036 0.000 0.716 202 K HN 0.314 nan 8.250 nan 0.000 0.446 203 L N -0.975 120.231 121.223 -0.029 0.000 2.240 203 L HA -0.032 4.309 4.340 0.003 0.000 0.211 203 L C 1.339 178.196 176.870 -0.020 0.000 1.106 203 L CA 0.925 55.750 54.840 -0.026 0.000 0.793 203 L CB -0.224 41.819 42.059 -0.028 0.000 0.927 203 L HN 0.435 nan 8.230 nan 0.000 0.446 204 G N -0.487 108.304 108.800 -0.016 0.000 2.138 204 G HA2 -0.220 3.742 3.960 0.003 0.000 0.193 204 G HA3 -0.220 3.742 3.960 0.003 0.000 0.193 204 G C 0.240 175.136 174.900 -0.005 0.000 0.998 204 G CA 0.265 45.359 45.100 -0.010 0.000 0.668 204 G HN 0.276 nan 8.290 nan 0.000 0.516 205 T N -0.763 113.789 114.554 -0.004 0.000 2.708 205 T HA 0.758 5.110 4.350 0.003 0.000 0.256 205 T C -0.013 174.700 174.700 0.020 0.000 0.946 205 T CA 0.744 62.849 62.100 0.008 0.000 1.039 205 T CB 1.236 70.108 68.868 0.006 0.000 1.557 205 T HN 0.848 nan 8.240 nan 0.000 0.576 206 Q N 0.143 119.969 119.800 0.042 0.000 2.528 206 Q HA 0.550 4.892 4.340 0.003 0.000 0.289 206 Q C -1.024 175.020 176.000 0.073 0.000 1.091 206 Q CA -1.032 54.802 55.803 0.053 0.000 0.797 206 Q CB 1.798 30.577 28.738 0.069 0.000 1.466 206 Q HN 0.575 nan 8.270 nan 0.000 0.436 207 M N 3.341 122.984 119.600 0.072 0.000 2.495 207 M HA 0.180 4.662 4.480 0.003 0.000 0.346 207 M C -0.069 176.303 176.300 0.120 0.000 1.251 207 M CA -0.423 54.931 55.300 0.090 0.000 1.249 207 M CB 0.284 32.929 32.600 0.074 0.000 1.229 207 M HN 0.858 nan 8.290 nan 0.000 0.450 208 I N 2.036 122.697 120.570 0.152 0.000 2.181 208 I HA -0.255 3.917 4.170 0.003 0.000 0.247 208 I C 0.831 177.081 176.117 0.221 0.000 1.081 208 I CA 1.759 63.161 61.300 0.170 0.000 1.340 208 I CB -1.152 36.954 38.000 0.177 0.000 1.036 208 I HN 0.712 nan 8.210 nan 0.000 0.417 209 H N -2.392 116.723 119.070 0.074 0.000 3.024 209 H HA 0.323 4.883 4.556 0.006 0.000 0.324 209 H C -1.424 173.973 175.328 0.114 0.000 1.347 209 H CA -0.975 55.121 56.048 0.079 0.000 1.182 209 H CB 1.241 31.022 29.762 0.032 0.000 1.889 209 H HN -0.138 nan 8.280 nan 0.000 0.528 210 F N 4.319 123.853 119.950 -0.693 0.000 2.366 210 F HA 0.507 5.034 4.527 0.000 0.000 0.366 210 F C -1.200 174.323 175.800 -0.462 0.000 1.096 210 F CA -0.582 57.168 58.000 -0.417 0.000 1.060 210 F CB 0.622 39.435 39.000 -0.313 0.000 1.282 210 F HN 0.311 nan 8.300 nan 0.000 0.450 211 V N 8.459 128.121 119.914 -0.419 0.000 2.389 211 V HA 0.251 4.373 4.120 0.003 0.000 0.264 211 V C -2.016 173.856 176.094 -0.371 0.000 1.049 211 V CA -1.655 60.488 62.300 -0.262 0.000 0.932 211 V CB 0.533 32.261 31.823 -0.159 0.000 1.011 211 V HN 0.599 nan 8.190 nan 0.000 0.475 212 P HA 0.183 nan 4.420 nan 0.000 0.271 212 P C -0.399 176.841 177.300 -0.102 0.000 1.218 212 P CA -0.499 62.566 63.100 -0.058 0.000 0.780 212 P CB 0.493 32.217 31.700 0.040 0.000 0.901 213 R N 2.658 123.119 120.500 -0.064 0.000 2.248 213 R HA 0.237 4.579 4.340 0.003 0.000 0.328 213 R C -0.745 175.542 176.300 -0.022 0.000 1.067 213 R CA 0.131 56.201 56.100 -0.049 0.000 0.924 213 R CB -0.118 30.160 30.300 -0.036 0.000 1.013 213 R HN 0.352 nan 8.270 nan 0.000 0.454 214 D N 3.134 123.521 120.400 -0.021 0.000 2.696 214 D HA 0.160 4.802 4.640 0.003 0.000 0.251 214 D C -0.177 176.122 176.300 -0.001 0.000 1.188 214 D CA -0.652 53.345 54.000 -0.006 0.000 0.876 214 D CB 1.519 42.314 40.800 -0.008 0.000 1.334 214 D HN 0.517 nan 8.370 nan 0.000 0.540 215 N N 1.679 120.378 118.700 -0.002 0.000 2.588 215 N HA -0.095 4.647 4.740 0.003 0.000 0.190 215 N C 1.733 177.232 175.510 -0.018 0.000 1.094 215 N CA 0.363 53.407 53.050 -0.010 0.000 0.921 215 N CB 0.240 38.723 38.487 -0.008 0.000 0.959 215 N HN 0.254 nan 8.380 nan 0.000 0.448 216 V N -0.367 119.549 119.914 0.003 0.000 2.407 216 V HA -0.193 3.929 4.120 0.003 0.000 0.248 216 V C 2.181 178.246 176.094 -0.048 0.000 1.055 216 V CA 1.097 63.403 62.300 0.009 0.000 1.049 216 V CB -0.463 31.404 31.823 0.073 0.000 0.662 216 V HN 0.127 nan 8.190 nan 0.000 0.455 217 V N -0.128 119.783 119.914 -0.005 0.000 2.282 217 V HA -0.388 3.734 4.120 0.003 0.000 0.249 217 V C 2.449 178.491 176.094 -0.086 0.000 1.057 217 V CA 2.406 64.703 62.300 -0.006 0.000 1.032 217 V CB -0.814 31.039 31.823 0.049 0.000 0.645 217 V HN 0.608 nan 8.190 nan 0.000 0.447 218 Q N -0.561 119.189 119.800 -0.082 0.000 2.046 218 Q HA -0.154 4.188 4.340 0.003 0.000 0.200 218 Q C 2.483 178.384 176.000 -0.165 0.000 0.975 218 Q CA 1.427 57.170 55.803 -0.100 0.000 0.836 218 Q CB -0.274 28.424 28.738 -0.066 0.000 0.896 218 Q HN 0.545 nan 8.270 nan 0.000 0.428 219 R N 0.352 120.732 120.500 -0.201 0.000 2.117 219 R HA -0.165 4.177 4.340 0.003 0.000 0.243 219 R C 2.246 178.166 176.300 -0.633 0.000 1.143 219 R CA 1.367 57.278 56.100 -0.315 0.000 0.968 219 R CB -0.383 29.772 30.300 -0.241 0.000 0.863 219 R HN 0.249 nan 8.270 nan 0.000 0.444 220 A N 0.744 123.122 122.820 -0.737 0.000 1.897 220 A HA -0.181 4.141 4.320 0.003 0.000 0.215 220 A C 2.026 179.398 177.584 -0.353 0.000 1.181 220 A CA 1.236 52.803 52.037 -0.784 0.000 0.620 220 A CB -0.412 18.320 19.000 -0.447 0.000 0.821 220 A HN 0.408 nan 8.150 nan 0.000 0.443 221 E N -0.019 120.036 120.200 -0.241 0.000 2.070 221 E HA -0.217 4.135 4.350 0.003 0.000 0.197 221 E C 1.822 178.347 176.600 -0.125 0.000 1.004 221 E CA 1.607 57.918 56.400 -0.148 0.000 0.805 221 E CB -0.193 29.437 29.700 -0.115 0.000 0.744 221 E HN 0.478 nan 8.360 nan 0.000 0.451 222 I N 1.068 121.553 120.570 -0.142 0.000 2.151 222 I HA -0.259 3.913 4.170 0.003 0.000 0.243 222 I C 1.949 178.017 176.117 -0.081 0.000 1.080 222 I CA 1.506 62.747 61.300 -0.099 0.000 1.339 222 I CB -0.990 36.951 38.000 -0.098 0.000 1.039 222 I HN 0.149 nan 8.210 nan 0.000 0.409 223 R N 0.945 121.379 120.500 -0.112 0.000 2.541 223 R HA 0.121 4.463 4.340 0.003 0.000 0.245 223 R C 0.128 176.409 176.300 -0.032 0.000 1.154 223 R CA -0.141 55.930 56.100 -0.050 0.000 1.179 223 R CB -0.145 30.156 30.300 0.003 0.000 1.189 223 R HN 0.291 nan 8.270 nan 0.000 0.526 224 R N -0.012 120.469 120.500 -0.032 0.000 3.741 224 R HA -0.209 4.133 4.340 0.003 0.000 0.292 224 R C -0.092 176.239 176.300 0.052 0.000 1.176 224 R CA 1.391 57.498 56.100 0.012 0.000 0.794 224 R CB -1.894 28.440 30.300 0.056 0.000 1.213 224 R HN 0.391 nan 8.270 nan 0.000 0.494 225 M N -3.378 116.213 119.600 -0.015 0.000 2.622 225 M HA 0.470 4.951 4.480 0.003 0.000 0.276 225 M C -0.052 176.183 176.300 -0.108 0.000 1.265 225 M CA -1.010 54.281 55.300 -0.014 0.000 0.850 225 M CB 1.970 34.560 32.600 -0.017 0.000 1.720 225 M HN 0.023 nan 8.290 nan 0.000 0.465 226 T N -0.678 113.769 114.554 -0.178 0.000 2.898 226 T HA 0.287 4.639 4.350 0.003 0.000 0.301 226 T C 1.185 175.798 174.700 -0.145 0.000 1.049 226 T CA -0.802 61.158 62.100 -0.233 0.000 1.095 226 T CB 1.085 69.743 68.868 -0.351 0.000 0.976 226 T HN 0.512 nan 8.240 nan 0.000 0.539 227 V N 2.192 122.049 119.914 -0.095 0.000 2.380 227 V HA -0.187 3.935 4.120 0.003 0.000 0.251 227 V C 2.564 178.697 176.094 0.066 0.000 1.063 227 V CA 1.480 63.817 62.300 0.062 0.000 1.055 227 V CB -0.921 31.004 31.823 0.169 0.000 0.657 227 V HN 0.805 nan 8.190 nan 0.000 0.455 228 I N 0.086 120.641 120.570 -0.026 0.000 2.127 228 I HA -0.280 3.892 4.170 0.003 0.000 0.241 228 I C 2.571 178.669 176.117 -0.032 0.000 1.075 228 I CA 2.226 63.515 61.300 -0.017 0.000 1.334 228 I CB -1.126 36.843 38.000 -0.052 0.000 1.040 228 I HN 0.517 nan 8.210 nan 0.000 0.405 229 E N 0.047 120.145 120.200 -0.171 0.000 2.072 229 E HA -0.279 4.073 4.350 0.003 0.000 0.191 229 E C 2.416 179.017 176.600 0.001 0.000 0.985 229 E CA 1.119 57.446 56.400 -0.121 0.000 0.801 229 E CB -0.272 29.211 29.700 -0.361 0.000 0.750 229 E HN 0.470 nan 8.360 nan 0.000 0.452 230 Y N 0.613 120.851 120.300 -0.102 0.000 2.242 230 Y HA -0.099 4.453 4.550 0.003 0.000 0.291 230 Y C 0.227 176.108 175.900 -0.032 0.000 1.137 230 Y CA 1.605 59.667 58.100 -0.064 0.000 1.181 230 Y CB 0.569 38.992 38.460 -0.062 0.000 0.989 230 Y HN -0.077 nan 8.280 nan 0.000 0.527 231 D N -1.681 118.718 120.400 -0.003 0.000 2.474 231 D HA 0.192 4.834 4.640 0.003 0.000 0.234 231 D C -2.443 173.867 176.300 0.016 0.000 1.323 231 D CA -1.556 52.404 54.000 -0.066 0.000 0.915 231 D CB 1.107 41.881 40.800 -0.044 0.000 1.487 231 D HN -0.066 nan 8.370 nan 0.000 0.524 232 P HA -0.094 nan 4.420 nan 0.000 0.219 232 P C 1.071 178.387 177.300 0.026 0.000 1.146 232 P CA 0.812 63.929 63.100 0.029 0.000 0.808 232 P CB 0.410 32.126 31.700 0.027 0.000 0.779 233 K N -0.930 119.476 120.400 0.010 0.000 2.444 233 K HA 0.215 4.537 4.320 0.003 0.000 0.193 233 K C 0.826 177.437 176.600 0.018 0.000 1.024 233 K CA -0.056 56.236 56.287 0.010 0.000 1.077 233 K CB -0.282 32.215 32.500 -0.003 0.000 0.833 233 K HN 0.060 nan 8.250 nan 0.000 0.517 234 A N 1.643 124.482 122.820 0.032 0.000 2.477 234 A HA 0.036 4.358 4.320 0.003 0.000 0.246 234 A C 1.450 179.058 177.584 0.039 0.000 1.078 234 A CA -0.060 52.004 52.037 0.046 0.000 0.770 234 A CB 0.376 19.427 19.000 0.085 0.000 1.011 234 A HN 0.192 nan 8.150 nan 0.000 0.494 235 K N 0.976 121.393 120.400 0.028 0.000 2.074 235 K HA -0.264 4.058 4.320 0.003 0.000 0.209 235 K C 1.932 178.533 176.600 0.002 0.000 1.048 235 K CA 2.242 58.538 56.287 0.015 0.000 0.926 235 K CB -0.093 32.414 32.500 0.011 0.000 0.713 235 K HN 0.789 nan 8.250 nan 0.000 0.444 236 Q N 0.300 120.098 119.800 -0.002 0.000 2.181 236 Q HA -0.127 4.215 4.340 0.003 0.000 0.205 236 Q C 1.687 177.664 176.000 -0.039 0.000 0.980 236 Q CA 1.883 57.647 55.803 -0.065 0.000 0.862 236 Q CB -0.332 28.393 28.738 -0.021 0.000 0.905 236 Q HN 0.433 nan 8.270 nan 0.000 0.429 237 A N 0.475 123.344 122.820 0.081 0.000 1.883 237 A HA -0.223 4.099 4.320 0.003 0.000 0.217 237 A C 1.851 179.485 177.584 0.084 0.000 1.186 237 A CA 1.860 53.983 52.037 0.144 0.000 0.624 237 A CB -0.854 18.208 19.000 0.103 0.000 0.822 237 A HN 0.456 nan 8.150 nan 0.000 0.444 238 D N -0.276 120.144 120.400 0.033 0.000 2.149 238 D HA -0.127 4.515 4.640 0.003 0.000 0.198 238 D C 1.919 178.211 176.300 -0.014 0.000 0.990 238 D CA 1.139 55.147 54.000 0.014 0.000 0.839 238 D CB -0.257 40.551 40.800 0.013 0.000 0.948 238 D HN 0.444 nan 8.370 nan 0.000 0.460 239 E N 0.011 120.181 120.200 -0.050 0.000 2.077 239 E HA -0.172 4.180 4.350 0.003 0.000 0.193 239 E C 2.196 178.694 176.600 -0.172 0.000 0.989 239 E CA 0.772 57.126 56.400 -0.077 0.000 0.800 239 E CB -0.395 29.217 29.700 -0.146 0.000 0.746 239 E HN 0.458 nan 8.360 nan 0.000 0.452 240 Y N 0.997 121.269 120.300 -0.046 0.000 2.200 240 Y HA -0.085 4.468 4.550 0.005 0.000 0.290 240 Y C 2.518 178.332 175.900 -0.142 0.000 1.137 240 Y CA 0.985 59.023 58.100 -0.102 0.000 1.163 240 Y CB -0.337 38.073 38.460 -0.083 0.000 0.988 240 Y HN -0.015 nan 8.280 nan 0.000 0.518 241 R N -0.338 120.191 120.500 0.049 0.000 2.096 241 R HA -0.156 4.186 4.340 0.003 0.000 0.235 241 R C 2.470 178.723 176.300 -0.078 0.000 1.127 241 R CA 1.110 57.204 56.100 -0.010 0.000 0.968 241 R CB -0.599 29.705 30.300 0.006 0.000 0.861 241 R HN 0.323 nan 8.270 nan 0.000 0.440 242 A N 1.448 124.188 122.820 -0.133 0.000 1.858 242 A HA -0.169 4.153 4.320 0.003 0.000 0.216 242 A C 2.105 179.486 177.584 -0.337 0.000 1.190 242 A CA 1.149 53.059 52.037 -0.211 0.000 0.617 242 A CB -0.584 18.278 19.000 -0.231 0.000 0.827 242 A HN 0.250 nan 8.150 nan 0.000 0.443 243 L N -0.013 120.902 121.223 -0.515 0.000 2.043 243 L HA -0.144 4.198 4.340 0.003 0.000 0.212 243 L C 2.629 179.367 176.870 -0.220 0.000 1.075 243 L CA 2.377 56.965 54.840 -0.421 0.000 0.752 243 L CB -0.949 40.951 42.059 -0.265 0.000 0.891 243 L HN 0.376 nan 8.230 nan 0.000 0.432 244 A N -0.177 122.540 122.820 -0.172 0.000 1.865 244 A HA -0.265 4.057 4.320 0.003 0.000 0.217 244 A C 2.404 179.908 177.584 -0.133 0.000 1.191 244 A CA 2.146 54.084 52.037 -0.165 0.000 0.623 244 A CB -0.643 18.279 19.000 -0.131 0.000 0.826 244 A HN 0.550 nan 8.150 nan 0.000 0.444 245 R N -0.484 119.959 120.500 -0.095 0.000 2.083 245 R HA -0.135 4.207 4.340 0.003 0.000 0.237 245 R C 2.203 178.482 176.300 -0.036 0.000 1.137 245 R CA 1.467 57.538 56.100 -0.048 0.000 0.951 245 R CB -0.335 29.944 30.300 -0.035 0.000 0.851 245 R HN 0.371 nan 8.270 nan 0.000 0.434 246 K N 0.509 120.871 120.400 -0.065 0.000 2.044 246 K HA -0.137 4.185 4.320 0.003 0.000 0.210 246 K C 2.192 178.784 176.600 -0.013 0.000 1.049 246 K CA 1.319 57.589 56.287 -0.028 0.000 0.927 246 K CB -0.619 31.857 32.500 -0.039 0.000 0.713 246 K HN 0.092 nan 8.250 nan 0.000 0.443 247 V N 1.354 121.217 119.914 -0.085 0.000 2.343 247 V HA -0.193 3.929 4.120 0.003 0.000 0.247 247 V C 2.566 178.689 176.094 0.048 0.000 1.051 247 V CA 1.409 63.646 62.300 -0.105 0.000 1.036 247 V CB -0.489 31.175 31.823 -0.264 0.000 0.654 247 V HN -0.017 nan 8.190 nan 0.000 0.451 248 V N 0.278 120.213 119.914 0.035 0.000 2.343 248 V HA -0.231 3.891 4.120 0.003 0.000 0.247 248 V C 1.980 178.172 176.094 0.163 0.000 1.051 248 V CA 2.128 64.536 62.300 0.179 0.000 1.036 248 V CB -0.643 31.257 31.823 0.129 0.000 0.654 248 V HN 0.583 nan 8.190 nan 0.000 0.451 249 D N -0.500 119.960 120.400 0.099 0.000 2.349 249 D HA 0.017 4.659 4.640 0.003 0.000 0.215 249 D C 0.852 177.210 176.300 0.097 0.000 1.016 249 D CA 0.068 54.120 54.000 0.087 0.000 0.870 249 D CB -0.316 40.520 40.800 0.060 0.000 0.917 249 D HN 0.387 nan 8.370 nan 0.000 0.524 250 N N 1.138 119.912 118.700 0.123 0.000 2.447 250 N HA 0.050 4.792 4.740 0.003 0.000 0.263 250 N C 0.616 176.207 175.510 0.136 0.000 1.226 250 N CA 0.430 53.568 53.050 0.146 0.000 0.906 250 N CB 0.717 39.339 38.487 0.224 0.000 1.060 250 N HN 0.031 nan 8.380 nan 0.000 0.468 251 K N 2.728 123.190 120.400 0.102 0.000 2.440 251 K HA 0.187 4.509 4.320 0.003 0.000 0.207 251 K C 0.256 176.894 176.600 0.063 0.000 1.112 251 K CA -0.116 56.216 56.287 0.076 0.000 1.036 251 K CB -0.234 32.300 32.500 0.057 0.000 0.935 251 K HN 0.505 nan 8.250 nan 0.000 0.564 252 L N 2.028 123.295 121.223 0.074 0.000 2.295 252 L HA 0.509 4.851 4.340 0.003 0.000 0.288 252 L C -0.813 176.079 176.870 0.037 0.000 1.079 252 L CA -0.948 53.924 54.840 0.054 0.000 0.830 252 L CB 0.048 42.142 42.059 0.059 0.000 1.200 252 L HN 0.259 nan 8.230 nan 0.000 0.438 253 L N 6.869 128.100 121.223 0.012 0.000 2.372 253 L HA 0.695 5.037 4.340 0.003 0.000 0.274 253 L C -0.507 176.351 176.870 -0.020 0.000 0.988 253 L CA -0.792 54.036 54.840 -0.019 0.000 0.833 253 L CB 1.813 43.861 42.059 -0.018 0.000 1.236 253 L HN 0.488 nan 8.230 nan 0.000 0.410 254 V N 0.316 120.211 119.914 -0.032 0.000 3.141 254 V HA 0.604 4.726 4.120 0.003 0.000 0.312 254 V C -0.333 175.741 176.094 -0.033 0.000 1.157 254 V CA -0.916 61.369 62.300 -0.025 0.000 1.041 254 V CB 2.525 34.337 31.823 -0.017 0.000 1.071 254 V HN 0.517 nan 8.190 nan 0.000 0.441 255 I N 2.338 122.892 120.570 -0.026 0.000 2.304 255 I HA 0.401 4.573 4.170 0.003 0.000 0.291 255 I C -2.245 173.855 176.117 -0.029 0.000 1.018 255 I CA -1.750 59.533 61.300 -0.028 0.000 1.260 255 I CB 1.544 39.531 38.000 -0.022 0.000 1.390 255 I HN 0.515 nan 8.210 nan 0.000 0.475 256 P HA -0.066 nan 4.420 nan 0.000 0.263 256 P C -0.703 176.578 177.300 -0.033 0.000 1.175 256 P CA 0.265 63.342 63.100 -0.037 0.000 0.761 256 P CB 0.280 31.951 31.700 -0.047 0.000 0.794 257 N N 3.289 121.971 118.700 -0.030 0.000 2.898 257 N HA 0.292 5.034 4.740 0.003 0.000 0.245 257 N C -2.503 172.989 175.510 -0.030 0.000 1.185 257 N CA -2.033 51.001 53.050 -0.026 0.000 0.879 257 N CB 0.114 38.590 38.487 -0.019 0.000 1.157 257 N HN 0.193 nan 8.380 nan 0.000 0.503 258 P HA 0.063 nan 4.420 nan 0.000 0.269 258 P C -0.507 176.773 177.300 -0.034 0.000 1.217 258 P CA 0.035 63.108 63.100 -0.045 0.000 0.783 258 P CB 0.631 32.298 31.700 -0.055 0.000 0.898 259 I N -2.790 117.758 120.570 -0.036 0.000 2.797 259 I HA 0.610 4.782 4.170 0.003 0.000 0.307 259 I C 0.167 176.273 176.117 -0.018 0.000 1.033 259 I CA -1.039 60.249 61.300 -0.019 0.000 1.071 259 I CB 2.032 40.027 38.000 -0.009 0.000 1.255 259 I HN 0.252 nan 8.210 nan 0.000 0.445 260 T N 0.469 115.023 114.554 -0.001 0.000 2.813 260 T HA 0.155 4.507 4.350 0.003 0.000 0.297 260 T C 0.816 175.532 174.700 0.027 0.000 1.036 260 T CA -0.468 61.638 62.100 0.009 0.000 1.044 260 T CB 1.184 70.062 68.868 0.016 0.000 0.993 260 T HN 0.790 nan 8.240 nan 0.000 0.535 261 M N 1.034 120.662 119.600 0.047 0.000 2.106 261 M HA -0.114 4.368 4.480 0.003 0.000 0.259 261 M C 1.653 177.997 176.300 0.074 0.000 1.068 261 M CA 1.753 57.106 55.300 0.088 0.000 1.100 261 M CB -1.175 31.495 32.600 0.117 0.000 1.351 261 M HN 0.738 nan 8.290 nan 0.000 0.404 262 D N -0.203 120.230 120.400 0.054 0.000 2.123 262 D HA -0.193 4.449 4.640 0.003 0.000 0.196 262 D C 1.888 178.217 176.300 0.048 0.000 0.992 262 D CA 1.691 55.719 54.000 0.046 0.000 0.833 262 D CB -0.307 40.514 40.800 0.035 0.000 0.954 262 D HN 0.589 nan 8.370 nan 0.000 0.455 263 E N 0.277 120.503 120.200 0.044 0.000 2.118 263 E HA -0.172 4.180 4.350 0.003 0.000 0.195 263 E C 2.167 178.803 176.600 0.059 0.000 0.992 263 E CA 0.325 56.753 56.400 0.046 0.000 0.804 263 E CB -0.073 29.647 29.700 0.033 0.000 0.741 263 E HN 0.111 nan 8.360 nan 0.000 0.458 264 L N 1.697 122.955 121.223 0.059 0.000 1.994 264 L HA -0.191 4.151 4.340 0.003 0.000 0.208 264 L C 2.061 178.982 176.870 0.085 0.000 1.071 264 L CA 1.835 56.718 54.840 0.071 0.000 0.745 264 L CB -0.350 41.760 42.059 0.086 0.000 0.892 264 L HN -0.024 nan 8.230 nan 0.000 0.431 265 E N -0.052 120.196 120.200 0.080 0.000 2.049 265 E HA -0.330 4.022 4.350 0.003 0.000 0.198 265 E C 2.069 178.713 176.600 0.073 0.000 1.007 265 E CA 1.748 58.190 56.400 0.071 0.000 0.809 265 E CB -0.347 29.387 29.700 0.056 0.000 0.749 265 E HN 0.701 nan 8.360 nan 0.000 0.450 266 E N 0.825 121.067 120.200 0.071 0.000 2.070 266 E HA -0.211 4.141 4.350 0.003 0.000 0.197 266 E C 2.382 179.052 176.600 0.116 0.000 1.004 266 E CA 1.066 57.510 56.400 0.073 0.000 0.805 266 E CB -0.202 29.538 29.700 0.066 0.000 0.744 266 E HN 0.194 nan 8.360 nan 0.000 0.451 267 L N 0.566 121.881 121.223 0.154 0.000 2.046 267 L HA -0.195 4.147 4.340 0.003 0.000 0.208 267 L C 2.424 179.472 176.870 0.295 0.000 1.077 267 L CA 1.137 56.139 54.840 0.269 0.000 0.747 267 L CB -0.163 41.991 42.059 0.158 0.000 0.896 267 L HN 0.239 nan 8.230 nan 0.000 0.432 268 L N -0.999 120.326 121.223 0.170 0.000 2.042 268 L HA -0.260 4.082 4.340 0.003 0.000 0.210 268 L C 2.709 179.651 176.870 0.119 0.000 1.076 268 L CA 1.175 56.100 54.840 0.141 0.000 0.749 268 L CB -0.533 41.584 42.059 0.095 0.000 0.893 268 L HN 0.353 nan 8.230 nan 0.000 0.432 269 M N -0.697 118.953 119.600 0.083 0.000 2.117 269 M HA -0.225 4.257 4.480 0.003 0.000 0.262 269 M C 2.201 178.500 176.300 -0.002 0.000 1.065 269 M CA 1.660 56.982 55.300 0.037 0.000 1.114 269 M CB -0.979 31.634 32.600 0.022 0.000 1.361 269 M HN 0.320 nan 8.290 nan 0.000 0.408 270 E N -0.487 119.697 120.200 -0.026 0.000 2.107 270 E HA -0.126 4.226 4.350 0.003 0.000 0.191 270 E C 1.147 177.522 176.600 -0.376 0.000 0.982 270 E CA 0.968 57.222 56.400 -0.244 0.000 0.809 270 E CB 0.181 29.643 29.700 -0.397 0.000 0.756 270 E HN 0.451 nan 8.360 nan 0.000 0.459 271 F N -1.438 118.520 119.950 0.014 0.000 2.678 271 F HA 0.328 4.855 4.527 0.000 0.000 0.305 271 F C 1.633 177.444 175.800 0.017 0.000 1.090 271 F CA 0.198 58.207 58.000 0.015 0.000 1.272 271 F CB 1.267 40.278 39.000 0.018 0.000 1.060 271 F HN 0.015 nan 8.300 nan 0.000 0.576 272 G N 0.807 109.701 108.800 0.156 0.000 3.324 272 G HA2 0.331 4.293 3.960 0.003 0.000 0.251 272 G HA3 0.331 4.293 3.960 0.003 0.000 0.251 272 G C 0.324 175.260 174.900 0.059 0.000 1.072 272 G CA -0.021 45.143 45.100 0.106 0.000 0.787 272 G HN 0.281 nan 8.290 nan 0.000 0.537 273 I N -3.407 117.184 120.570 0.035 0.000 2.740 273 I HA 0.878 5.050 4.170 0.003 0.000 0.303 273 I C -0.364 175.757 176.117 0.007 0.000 1.044 273 I CA -1.320 59.989 61.300 0.016 0.000 1.064 273 I CB 1.951 39.953 38.000 0.002 0.000 1.249 273 I HN 0.027 nan 8.210 nan 0.000 0.433 274 M N 0.000 119.603 119.600 0.006 0.000 2.572 274 M HA 0.000 4.482 4.480 0.003 0.000 0.227 274 M CA 0.000 55.301 55.300 0.002 0.000 0.988 274 M CB 0.000 32.595 32.600 -0.008 0.000 1.302 274 M HN 0.000 nan 8.290 nan 0.000 0.411