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 3ik6_1_B DATA FIRST_RESID 4 DATA SEQUENCE KTVVVTTILE SPYVMMKKNH EMLEGNERYE GYCVDLAAEI AKHCGFKYKL DATA SEQUENCE TIVGDGKYGA RDADTKIWNG MVGELVYGKA DIAIAPLTIT LVREEVIDFS DATA SEQUENCE KPFMSLGISI MIKKGTPIES AEDLSKQTEI AYGTLDSGST KEFFRRSKIA DATA SEQUENCE VFDKMWTYMR SAEPSVFVRT TAEGVARVRK SKGKYAYLLE STMNEYIEQR DATA SEQUENCE KPcDTMKVGG NLDSKGYGIA TPKGSSLGNA VNLAVLKLSE QGLLDKLKNK DATA SEQUENCE WWYDKGEc VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.622 176.600 0.036 0.000 0.988 4 K CA 0.000 56.300 56.287 0.022 0.000 0.838 4 K CB 0.000 32.502 32.500 0.004 0.000 1.064 5 T N 2.220 116.794 114.554 0.034 0.000 2.780 5 T HA 0.433 4.792 4.350 0.015 0.000 0.294 5 T C 0.387 175.110 174.700 0.038 0.000 0.949 5 T CA -0.436 61.700 62.100 0.060 0.000 1.074 5 T CB 1.018 69.913 68.868 0.045 0.000 0.910 5 T HN 0.538 nan 8.240 nan 0.000 0.501 6 V N 4.777 124.727 119.914 0.059 0.000 2.508 6 V HA 0.094 4.223 4.120 0.015 0.000 0.281 6 V C 0.481 176.600 176.094 0.042 0.000 1.041 6 V CA -0.459 61.813 62.300 -0.046 0.000 1.016 6 V CB 0.915 32.556 31.823 -0.303 0.000 0.984 6 V HN 0.656 nan 8.190 nan 0.000 0.478 7 V N 6.782 126.693 119.914 -0.006 0.000 2.408 7 V HA 0.187 4.316 4.120 0.015 0.000 0.267 7 V C 0.169 176.270 176.094 0.011 0.000 1.047 7 V CA -0.214 62.098 62.300 0.019 0.000 0.937 7 V CB 1.323 33.145 31.823 -0.002 0.000 0.999 7 V HN 0.616 nan 8.190 nan 0.000 0.472 8 V N 4.555 124.505 119.914 0.060 0.000 2.370 8 V HA 0.319 4.448 4.120 0.015 0.000 0.279 8 V C 0.487 176.579 176.094 -0.003 0.000 1.029 8 V CA -0.200 62.119 62.300 0.031 0.000 0.870 8 V CB 1.673 33.549 31.823 0.089 0.000 0.984 8 V HN 0.893 nan 8.190 nan 0.000 0.451 9 T N 3.923 118.454 114.554 -0.039 0.000 2.837 9 T HA 0.603 4.962 4.350 0.015 0.000 0.285 9 T C -0.195 174.455 174.700 -0.085 0.000 0.984 9 T CA 0.116 62.180 62.100 -0.060 0.000 1.049 9 T CB 1.200 70.031 68.868 -0.060 0.000 0.947 9 T HN 0.950 nan 8.240 nan 0.000 0.472 10 T N 3.389 117.871 114.554 -0.119 0.000 2.711 10 T HA 0.673 5.032 4.350 0.015 0.000 0.302 10 T C -1.813 172.766 174.700 -0.202 0.000 1.373 10 T CA -0.642 61.366 62.100 -0.153 0.000 1.000 10 T CB 1.128 69.902 68.868 -0.156 0.000 1.483 10 T HN 0.656 nan 8.240 nan 0.000 0.499 11 I N 1.378 121.810 120.570 -0.231 0.000 2.769 11 I HA 0.551 4.730 4.170 0.015 0.000 0.298 11 I C -1.230 174.761 176.117 -0.210 0.000 1.128 11 I CA -1.298 59.843 61.300 -0.264 0.000 1.031 11 I CB 1.779 39.514 38.000 -0.443 0.000 1.235 11 I HN 0.589 nan 8.210 nan 0.000 0.423 12 L N 5.925 127.043 121.223 -0.175 0.000 2.407 12 L HA 0.344 4.693 4.340 0.015 0.000 0.282 12 L C -0.669 176.162 176.870 -0.066 0.000 1.110 12 L CA 0.323 55.089 54.840 -0.123 0.000 0.863 12 L CB 0.114 42.117 42.059 -0.094 0.000 1.207 12 L HN 0.479 nan 8.230 nan 0.000 0.454 13 E N 2.188 122.366 120.200 -0.036 0.000 2.313 13 E HA 0.270 4.629 4.350 0.015 0.000 0.280 13 E C -1.206 175.399 176.600 0.009 0.000 0.898 13 E CA -0.316 56.111 56.400 0.044 0.000 0.803 13 E CB 1.548 31.323 29.700 0.125 0.000 1.286 13 E HN 0.354 nan 8.360 nan 0.000 0.401 14 S N 5.405 121.054 115.700 -0.085 0.000 2.564 14 S HA 0.298 4.776 4.470 0.015 0.000 0.278 14 S C -1.923 172.247 174.600 -0.717 0.000 1.333 14 S CA -0.789 57.190 58.200 -0.368 0.000 1.048 14 S CB 0.940 63.984 63.200 -0.260 0.000 0.900 14 S HN 0.495 nan 8.310 nan 0.000 0.505 15 P HA 0.227 nan 4.420 nan 0.000 0.262 15 P C -0.134 176.621 177.300 -0.910 0.000 1.651 15 P CA -0.128 62.297 63.100 -1.123 0.000 1.119 15 P CB -0.024 30.827 31.700 -1.414 0.000 1.552 16 Y N 0.118 120.149 120.300 -0.448 0.000 2.153 16 Y HA -0.005 4.552 4.550 0.013 0.000 0.289 16 Y C 1.408 177.127 175.900 -0.303 0.000 1.127 16 Y CA 1.128 59.074 58.100 -0.256 0.000 1.131 16 Y CB -0.220 38.174 38.460 -0.110 0.000 0.995 16 Y HN -0.239 nan 8.280 nan 0.000 0.505 17 V N 1.460 121.306 119.914 -0.113 0.000 2.524 17 V HA 0.353 4.482 4.120 0.015 0.000 0.297 17 V C -0.641 175.363 176.094 -0.151 0.000 1.035 17 V CA -0.831 61.368 62.300 -0.167 0.000 0.867 17 V CB 1.502 33.217 31.823 -0.181 0.000 1.004 17 V HN 0.099 nan 8.190 nan 0.000 0.426 18 M N 4.151 123.680 119.600 -0.119 0.000 2.572 18 M HA 0.619 5.108 4.480 0.015 0.000 0.299 18 M C -0.675 175.671 176.300 0.077 0.000 1.205 18 M CA -0.721 54.552 55.300 -0.044 0.000 0.876 18 M CB 2.634 35.192 32.600 -0.069 0.000 1.728 18 M HN 0.513 nan 8.290 nan 0.000 0.458 19 M N 2.117 121.751 119.600 0.056 0.000 2.200 19 M HA 0.226 4.715 4.480 0.015 0.000 0.355 19 M C -0.293 176.050 176.300 0.071 0.000 1.283 19 M CA 0.365 55.674 55.300 0.016 0.000 1.124 19 M CB 0.538 32.954 32.600 -0.306 0.000 1.625 19 M HN 0.416 nan 8.290 nan 0.000 0.463 20 K N 2.828 123.297 120.400 0.114 0.000 2.414 20 K HA -0.031 4.298 4.320 0.015 0.000 0.272 20 K C 0.849 177.593 176.600 0.240 0.000 0.993 20 K CA 0.039 56.419 56.287 0.154 0.000 0.964 20 K CB 0.577 33.145 32.500 0.112 0.000 0.925 20 K HN 0.589 nan 8.250 nan 0.000 0.487 21 K N 1.870 122.368 120.400 0.164 0.000 2.074 21 K HA -0.207 4.122 4.320 0.015 0.000 0.209 21 K C 0.914 177.547 176.600 0.055 0.000 1.048 21 K CA 2.024 58.392 56.287 0.135 0.000 0.926 21 K CB 0.033 32.581 32.500 0.081 0.000 0.713 21 K HN 0.595 nan 8.250 nan 0.000 0.444 22 N N 0.516 119.228 118.700 0.019 0.000 2.320 22 N HA -0.073 4.676 4.740 0.015 0.000 0.237 22 N C 0.978 176.420 175.510 -0.113 0.000 1.129 22 N CA 0.029 53.034 53.050 -0.075 0.000 0.854 22 N CB -0.504 37.960 38.487 -0.038 0.000 1.083 22 N HN 0.427 nan 8.380 nan 0.000 0.504 23 H N 0.415 119.466 119.070 -0.031 0.000 2.422 23 H HA -0.095 4.469 4.556 0.013 0.000 0.298 23 H C 0.211 175.499 175.328 -0.067 0.000 1.098 23 H CA 1.426 57.432 56.048 -0.071 0.000 1.315 23 H CB -0.171 29.542 29.762 -0.083 0.000 1.382 23 H HN 0.222 nan 8.280 nan 0.000 0.523 24 E N 1.499 121.401 120.200 -0.496 0.000 2.209 24 E HA -0.173 4.186 4.350 0.015 0.000 0.196 24 E C 2.258 178.789 176.600 -0.116 0.000 0.993 24 E CA 1.667 57.910 56.400 -0.263 0.000 0.819 24 E CB -0.337 29.181 29.700 -0.304 0.000 0.745 24 E HN 0.842 nan 8.360 nan 0.000 0.477 25 M N -1.033 118.501 119.600 -0.110 0.000 2.475 25 M HA 0.325 4.814 4.480 0.015 0.000 0.283 25 M C -0.538 175.732 176.300 -0.050 0.000 1.165 25 M CA 0.079 55.339 55.300 -0.066 0.000 0.976 25 M CB 0.488 33.051 32.600 -0.061 0.000 1.428 25 M HN -0.160 nan 8.290 nan 0.000 0.495 26 L N 0.079 121.272 121.223 -0.050 0.000 2.303 26 L HA 0.694 5.043 4.340 0.015 0.000 0.266 26 L C -0.267 176.567 176.870 -0.060 0.000 1.011 26 L CA -0.851 53.959 54.840 -0.050 0.000 0.818 26 L CB 2.014 44.041 42.059 -0.053 0.000 1.326 26 L HN 0.172 nan 8.230 nan 0.000 0.435 27 E N -0.464 119.698 120.200 -0.062 0.000 2.277 27 E HA 0.523 4.881 4.350 0.015 0.000 0.266 27 E C -0.016 176.538 176.600 -0.076 0.000 0.901 27 E CA -0.069 56.294 56.400 -0.061 0.000 0.782 27 E CB 2.241 31.917 29.700 -0.040 0.000 1.228 27 E HN 0.775 nan 8.360 nan 0.000 0.424 28 G N 2.484 111.246 108.800 -0.064 0.000 2.614 28 G HA2 -0.393 3.575 3.960 0.015 0.000 0.303 28 G HA3 -0.393 3.575 3.960 0.015 0.000 0.303 28 G C 0.664 175.535 174.900 -0.048 0.000 1.270 28 G CA 0.572 45.650 45.100 -0.038 0.000 0.988 28 G HN 0.643 nan 8.290 nan 0.000 0.551 29 N N 1.451 120.147 118.700 -0.006 0.000 2.364 29 N HA -0.044 4.705 4.740 0.015 0.000 0.183 29 N C 1.940 177.462 175.510 0.021 0.000 1.022 29 N CA 1.504 54.599 53.050 0.074 0.000 0.883 29 N CB -0.254 38.234 38.487 0.001 0.000 0.965 29 N HN 0.592 nan 8.380 nan 0.000 0.438 30 E N 0.809 120.978 120.200 -0.052 0.000 2.265 30 E HA -0.097 4.262 4.350 0.015 0.000 0.196 30 E C 1.624 178.155 176.600 -0.115 0.000 0.996 30 E CA 0.429 56.799 56.400 -0.050 0.000 0.832 30 E CB -0.151 29.522 29.700 -0.044 0.000 0.756 30 E HN 0.448 nan 8.360 nan 0.000 0.491 31 R N -0.338 119.978 120.500 -0.307 0.000 2.285 31 R HA -0.060 4.289 4.340 0.015 0.000 0.213 31 R C 0.182 176.202 176.300 -0.466 0.000 1.068 31 R CA 0.655 56.483 56.100 -0.453 0.000 1.004 31 R CB 0.000 29.860 30.300 -0.733 0.000 0.873 31 R HN 0.113 nan 8.270 nan 0.000 0.467 32 Y N 0.134 120.453 120.300 0.032 0.000 2.549 32 Y HA 0.350 4.906 4.550 0.009 0.000 0.339 32 Y C 0.115 176.027 175.900 0.020 0.000 1.053 32 Y CA -1.719 56.385 58.100 0.007 0.000 1.105 32 Y CB 1.381 39.835 38.460 -0.011 0.000 1.258 32 Y HN -0.011 nan 8.280 nan 0.000 0.478 33 E N -0.169 120.126 120.200 0.158 0.000 2.430 33 E HA 0.813 5.171 4.350 0.015 0.000 0.279 33 E C -0.774 175.665 176.600 -0.268 0.000 1.003 33 E CA -1.216 55.222 56.400 0.063 0.000 0.801 33 E CB 2.563 32.390 29.700 0.211 0.000 1.313 33 E HN 0.935 nan 8.360 nan 0.000 0.459 34 G N -0.135 108.252 108.800 -0.688 0.000 2.351 34 G HA2 -0.133 3.835 3.960 0.015 0.000 0.353 34 G HA3 -0.133 3.835 3.960 0.015 0.000 0.353 34 G C -0.531 173.658 174.900 -1.185 0.000 1.358 34 G CA -0.320 43.824 45.100 -1.593 0.000 0.995 34 G HN 0.627 nan 8.290 nan 0.000 0.611 35 Y N -0.093 119.368 120.300 -1.398 0.000 2.102 35 Y HA -0.209 4.360 4.550 0.031 0.000 0.280 35 Y C 3.005 178.826 175.900 -0.132 0.000 1.178 35 Y CA 3.253 61.080 58.100 -0.455 0.000 1.146 35 Y CB -0.429 37.988 38.460 -0.071 0.000 0.968 35 Y HN 0.574 nan 8.280 nan 0.000 0.504 36 C N -1.270 118.117 119.300 0.145 0.000 2.446 36 C HA -0.062 4.407 4.460 0.015 0.000 0.279 36 C C 2.761 177.712 174.990 -0.065 0.000 1.366 36 C CA 0.742 59.804 59.018 0.072 0.000 1.763 36 C CB -1.110 26.698 27.740 0.114 0.000 1.929 36 C HN 0.499 nan 8.230 nan 0.000 0.509 37 V N 1.326 121.192 119.914 -0.080 0.000 2.343 37 V HA -0.200 3.929 4.120 0.015 0.000 0.247 37 V C 2.097 178.195 176.094 0.007 0.000 1.051 37 V CA 2.202 64.493 62.300 -0.015 0.000 1.036 37 V CB -0.651 31.180 31.823 0.015 0.000 0.654 37 V HN 0.450 nan 8.190 nan 0.000 0.451 38 D N -0.139 120.256 120.400 -0.009 0.000 2.117 38 D HA -0.120 4.529 4.640 0.015 0.000 0.198 38 D C 1.946 178.194 176.300 -0.086 0.000 0.982 38 D CA 0.953 54.964 54.000 0.018 0.000 0.828 38 D CB -0.314 40.555 40.800 0.115 0.000 0.967 38 D HN 0.316 nan 8.370 nan 0.000 0.464 39 L N 1.089 122.192 121.223 -0.200 0.000 2.017 39 L HA -0.074 4.274 4.340 0.015 0.000 0.208 39 L C 2.100 178.847 176.870 -0.206 0.000 1.073 39 L CA 1.766 56.454 54.840 -0.254 0.000 0.745 39 L CB -1.005 40.834 42.059 -0.368 0.000 0.894 39 L HN -0.020 nan 8.230 nan 0.000 0.432 40 A N -0.392 122.307 122.820 -0.202 0.000 1.883 40 A HA -0.167 4.162 4.320 0.015 0.000 0.217 40 A C 2.484 179.843 177.584 -0.376 0.000 1.186 40 A CA 2.177 54.035 52.037 -0.299 0.000 0.624 40 A CB -1.283 17.542 19.000 -0.291 0.000 0.822 40 A HN 0.599 nan 8.150 nan 0.000 0.444 41 A N -0.712 122.015 122.820 -0.155 0.000 1.883 41 A HA -0.209 4.120 4.320 0.015 0.000 0.217 41 A C 2.038 179.576 177.584 -0.076 0.000 1.186 41 A CA 1.832 53.856 52.037 -0.021 0.000 0.624 41 A CB -0.478 18.574 19.000 0.087 0.000 0.822 41 A HN 0.513 nan 8.150 nan 0.000 0.444 42 E N -0.435 119.728 120.200 -0.062 0.000 2.107 42 E HA -0.101 4.258 4.350 0.015 0.000 0.191 42 E C 2.077 178.684 176.600 0.012 0.000 0.982 42 E CA 0.668 57.077 56.400 0.016 0.000 0.809 42 E CB -0.235 29.484 29.700 0.032 0.000 0.756 42 E HN 0.547 nan 8.360 nan 0.000 0.459 43 I N 1.075 121.577 120.570 -0.113 0.000 2.163 43 I HA -0.247 3.931 4.170 0.015 0.000 0.243 43 I C 2.425 178.370 176.117 -0.286 0.000 1.085 43 I CA 1.161 62.386 61.300 -0.127 0.000 1.347 43 I CB -1.261 36.670 38.000 -0.116 0.000 1.044 43 I HN -0.040 nan 8.210 nan 0.000 0.408 44 A N 0.529 123.013 122.820 -0.560 0.000 1.930 44 A HA -0.225 4.104 4.320 0.015 0.000 0.217 44 A C 2.452 179.676 177.584 -0.601 0.000 1.175 44 A CA 1.639 52.986 52.037 -1.151 0.000 0.627 44 A CB -0.509 17.911 19.000 -0.965 0.000 0.815 44 A HN 0.392 nan 8.150 nan 0.000 0.443 45 K N -0.827 119.403 120.400 -0.283 0.000 2.009 45 K HA -0.235 4.093 4.320 0.015 0.000 0.210 45 K C 1.873 178.345 176.600 -0.212 0.000 1.049 45 K CA 1.821 57.987 56.287 -0.202 0.000 0.929 45 K CB -0.402 32.005 32.500 -0.154 0.000 0.714 45 K HN 0.674 nan 8.250 nan 0.000 0.440 46 H N -0.929 118.054 119.070 -0.145 0.000 2.495 46 H HA -0.023 4.541 4.556 0.013 0.000 0.287 46 H C 1.912 177.202 175.328 -0.064 0.000 1.033 46 H CA 1.215 57.213 56.048 -0.083 0.000 1.307 46 H CB 0.205 29.933 29.762 -0.057 0.000 1.401 46 H HN 0.357 nan 8.280 nan 0.000 0.555 47 C N -0.420 118.877 119.300 -0.004 0.000 2.780 47 C HA 0.275 4.744 4.460 0.015 0.000 0.267 47 C C 1.538 176.567 174.990 0.065 0.000 1.266 47 C CA 0.491 59.554 59.018 0.074 0.000 1.709 47 C CB -0.256 27.628 27.740 0.239 0.000 1.975 47 C HN 0.760 nan 8.230 nan 0.000 0.582 48 G N 1.957 110.704 108.800 -0.088 0.000 2.326 48 G HA2 -0.196 3.773 3.960 0.015 0.000 0.286 48 G HA3 -0.196 3.773 3.960 0.015 0.000 0.286 48 G C -0.428 174.517 174.900 0.075 0.000 1.096 48 G CA 0.432 45.510 45.100 -0.036 0.000 1.003 48 G HN 0.764 nan 8.290 nan 0.000 0.503 49 F N -1.909 118.075 119.950 0.055 0.000 2.629 49 F HA 0.882 5.431 4.527 0.037 0.000 0.316 49 F C -0.176 175.707 175.800 0.139 0.000 1.081 49 F CA -2.299 55.745 58.000 0.074 0.000 0.954 49 F CB 1.219 40.256 39.000 0.061 0.000 1.337 49 F HN 0.046 nan 8.300 nan 0.000 0.474 50 K N 1.217 121.865 120.400 0.413 0.000 2.110 50 K HA 0.518 4.847 4.320 0.015 0.000 0.263 50 K C -1.647 175.251 176.600 0.497 0.000 0.975 50 K CA -0.774 55.702 56.287 0.314 0.000 0.895 50 K CB 1.655 34.231 32.500 0.127 0.000 1.060 50 K HN 0.804 nan 8.250 nan 0.000 0.448 51 Y N -1.363 119.067 120.300 0.216 0.000 2.588 51 Y HA 0.510 5.055 4.550 -0.007 0.000 0.343 51 Y C -1.256 174.710 175.900 0.111 0.000 1.065 51 Y CA -1.449 56.770 58.100 0.199 0.000 1.038 51 Y CB 1.266 39.913 38.460 0.313 0.000 1.297 51 Y HN 0.383 nan 8.280 nan 0.000 0.467 52 K N 3.157 123.648 120.400 0.151 0.000 2.413 52 K HA 0.580 4.909 4.320 0.015 0.000 0.257 52 K C -1.700 175.003 176.600 0.173 0.000 0.946 52 K CA -0.599 55.732 56.287 0.073 0.000 0.823 52 K CB 1.068 33.595 32.500 0.045 0.000 1.109 52 K HN 0.897 nan 8.250 nan 0.000 0.427 53 L N 4.018 125.356 121.223 0.192 0.000 2.360 53 L HA 0.271 4.619 4.340 0.015 0.000 0.276 53 L C 0.195 177.121 176.870 0.094 0.000 1.121 53 L CA -0.220 54.716 54.840 0.160 0.000 0.845 53 L CB 0.996 43.165 42.059 0.183 0.000 1.143 53 L HN 0.771 nan 8.230 nan 0.000 0.452 54 T N 0.832 115.397 114.554 0.018 0.000 2.881 54 T HA 0.540 4.898 4.350 0.015 0.000 0.290 54 T C -0.351 174.303 174.700 -0.076 0.000 1.000 54 T CA -0.876 61.223 62.100 -0.001 0.000 0.978 54 T CB 1.580 70.455 68.868 0.012 0.000 0.997 54 T HN 0.140 nan 8.240 nan 0.000 0.443 55 I N 3.518 124.034 120.570 -0.090 0.000 2.471 55 I HA 0.171 4.349 4.170 0.015 0.000 0.286 55 I C 1.132 177.199 176.117 -0.083 0.000 1.079 55 I CA -0.989 60.233 61.300 -0.130 0.000 1.398 55 I CB 0.925 38.849 38.000 -0.127 0.000 1.403 55 I HN 0.664 nan 8.210 nan 0.000 0.530 56 V N 7.782 127.636 119.914 -0.101 0.000 2.644 56 V HA 0.056 4.184 4.120 0.015 0.000 0.305 56 V C 1.589 177.650 176.094 -0.055 0.000 1.053 56 V CA 0.899 63.154 62.300 -0.074 0.000 1.186 56 V CB 0.990 32.754 31.823 -0.098 0.000 0.895 56 V HN 1.031 nan 8.190 nan 0.000 0.490 57 G N 4.966 113.750 108.800 -0.027 0.000 2.446 57 G HA2 -0.240 3.729 3.960 0.015 0.000 0.217 57 G HA3 -0.240 3.729 3.960 0.015 0.000 0.217 57 G C 0.914 175.805 174.900 -0.015 0.000 1.168 57 G CA 0.901 45.992 45.100 -0.016 0.000 0.771 57 G HN 1.003 nan 8.290 nan 0.000 0.551 58 D N -0.212 120.182 120.400 -0.010 0.000 2.349 58 D HA 0.191 4.840 4.640 0.015 0.000 0.224 58 D C 1.723 178.015 176.300 -0.013 0.000 1.029 58 D CA 0.575 54.574 54.000 -0.002 0.000 0.879 58 D CB -0.785 40.025 40.800 0.015 0.000 0.906 58 D HN 0.518 nan 8.370 nan 0.000 0.528 59 G N 0.234 109.007 108.800 -0.044 0.000 2.258 59 G HA2 -0.343 3.626 3.960 0.015 0.000 0.274 59 G HA3 -0.343 3.626 3.960 0.015 0.000 0.274 59 G C -0.003 174.843 174.900 -0.090 0.000 1.021 59 G CA 0.587 45.642 45.100 -0.074 0.000 0.798 59 G HN 0.511 nan 8.290 nan 0.000 0.507 60 K N -1.745 118.609 120.400 -0.076 0.000 2.267 60 K HA 0.588 4.917 4.320 0.015 0.000 0.246 60 K C 0.620 177.167 176.600 -0.088 0.000 0.954 60 K CA -1.108 55.163 56.287 -0.026 0.000 0.824 60 K CB 1.235 33.775 32.500 0.065 0.000 1.167 60 K HN 0.002 nan 8.250 nan 0.000 0.431 61 Y N 0.662 120.996 120.300 0.056 0.000 2.153 61 Y HA 0.033 4.592 4.550 0.014 0.000 0.289 61 Y C 1.156 177.115 175.900 0.098 0.000 1.127 61 Y CA 1.254 59.387 58.100 0.056 0.000 1.131 61 Y CB 0.441 38.934 38.460 0.055 0.000 0.995 61 Y HN 0.792 nan 8.280 nan 0.000 0.505 62 G N -0.764 108.217 108.800 0.301 0.000 2.404 62 G HA2 0.468 4.437 3.960 0.015 0.000 0.230 62 G HA3 0.468 4.437 3.960 0.015 0.000 0.230 62 G C -1.621 173.515 174.900 0.394 0.000 1.516 62 G CA -0.543 44.751 45.100 0.323 0.000 1.026 62 G HN 0.441 nan 8.290 nan 0.000 0.660 63 A N 2.114 125.117 122.820 0.305 0.000 2.569 63 A HA 0.964 5.293 4.320 0.015 0.000 0.290 63 A C -0.209 177.215 177.584 -0.265 0.000 1.136 63 A CA -0.852 51.241 52.037 0.095 0.000 0.710 63 A CB 1.766 20.777 19.000 0.020 0.000 1.303 63 A HN 1.157 nan 8.150 nan 0.000 0.413 64 R N 1.125 121.174 120.500 -0.752 0.000 2.255 64 R HA 0.247 4.596 4.340 0.015 0.000 0.326 64 R C -0.778 175.265 176.300 -0.428 0.000 0.986 64 R CA -0.460 55.071 56.100 -0.949 0.000 0.847 64 R CB 0.674 30.102 30.300 -1.453 0.000 1.111 64 R HN 0.833 nan 8.270 nan 0.000 0.452 65 D N 3.688 123.923 120.400 -0.276 0.000 2.472 65 D HA -0.053 4.595 4.640 0.015 0.000 0.248 65 D C 0.686 176.895 176.300 -0.152 0.000 1.174 65 D CA 0.340 54.246 54.000 -0.156 0.000 0.883 65 D CB 1.348 42.092 40.800 -0.093 0.000 1.149 65 D HN 0.726 nan 8.370 nan 0.000 0.488 66 A N 3.765 126.517 122.820 -0.114 0.000 1.933 66 A HA -0.181 4.148 4.320 0.015 0.000 0.218 66 A C 1.969 179.514 177.584 -0.064 0.000 1.175 66 A CA 2.400 54.384 52.037 -0.089 0.000 0.628 66 A CB -0.689 18.277 19.000 -0.056 0.000 0.814 66 A HN 0.769 nan 8.150 nan 0.000 0.444 67 D N -1.176 119.192 120.400 -0.052 0.000 2.106 67 D HA -0.049 4.600 4.640 0.015 0.000 0.203 67 D C 2.180 178.459 176.300 -0.035 0.000 0.977 67 D CA 2.183 56.161 54.000 -0.035 0.000 0.844 67 D CB -1.170 39.614 40.800 -0.027 0.000 1.002 67 D HN 0.630 nan 8.370 nan 0.000 0.461 68 T N -3.669 110.861 114.554 -0.040 0.000 3.014 68 T HA 0.062 4.421 4.350 0.015 0.000 0.263 68 T C 1.167 175.850 174.700 -0.029 0.000 1.078 68 T CA 1.367 63.449 62.100 -0.030 0.000 1.135 68 T CB 0.158 69.009 68.868 -0.030 0.000 0.895 68 T HN 0.258 nan 8.240 nan 0.000 0.480 69 K N 0.355 120.715 120.400 -0.066 0.000 3.391 69 K HA -0.097 4.232 4.320 0.015 0.000 0.307 69 K C -0.134 176.428 176.600 -0.064 0.000 1.304 69 K CA 0.396 56.627 56.287 -0.092 0.000 0.904 69 K CB -2.633 29.848 32.500 -0.031 0.000 1.293 69 K HN 0.591 nan 8.250 nan 0.000 0.470 70 I N 0.572 121.126 120.570 -0.027 0.000 2.428 70 I HA 0.124 4.303 4.170 0.015 0.000 0.289 70 I C 0.745 176.906 176.117 0.073 0.000 1.019 70 I CA -0.563 60.804 61.300 0.112 0.000 1.351 70 I CB 0.404 38.430 38.000 0.044 0.000 1.412 70 I HN -0.044 nan 8.210 nan 0.000 0.513 71 W N 6.103 127.573 121.300 0.283 0.000 2.272 71 W HA 0.176 4.845 4.660 0.016 0.000 0.318 71 W C 0.504 177.156 176.519 0.222 0.000 1.255 71 W CA -0.136 57.327 57.345 0.196 0.000 1.200 71 W CB 0.491 30.005 29.460 0.090 0.000 1.170 71 W HN 0.525 nan 8.180 nan 0.000 0.549 72 N N 1.607 120.517 118.700 0.350 0.000 2.671 72 N HA 0.780 5.529 4.740 0.015 0.000 0.303 72 N C 0.536 176.183 175.510 0.228 0.000 1.277 72 N CA 0.044 53.236 53.050 0.237 0.000 0.933 72 N CB 0.017 38.582 38.487 0.131 0.000 1.190 72 N HN 0.701 nan 8.380 nan 0.000 0.600 73 G N -0.839 108.044 108.800 0.138 0.000 2.645 73 G HA2 -0.299 3.670 3.960 0.015 0.000 0.246 73 G HA3 -0.299 3.670 3.960 0.015 0.000 0.246 73 G C 0.672 175.610 174.900 0.064 0.000 1.322 73 G CA 0.451 45.603 45.100 0.087 0.000 0.898 73 G HN 0.673 nan 8.290 nan 0.000 0.573 74 M N -0.569 119.038 119.600 0.012 0.000 2.202 74 M HA -0.124 4.365 4.480 0.015 0.000 0.262 74 M C 2.759 179.043 176.300 -0.028 0.000 1.063 74 M CA 2.028 57.315 55.300 -0.021 0.000 1.097 74 M CB -0.570 32.000 32.600 -0.049 0.000 1.382 74 M HN 0.382 nan 8.290 nan 0.000 0.413 75 V N 0.241 120.157 119.914 0.002 0.000 2.343 75 V HA -0.203 3.926 4.120 0.015 0.000 0.247 75 V C 2.590 178.601 176.094 -0.138 0.000 1.051 75 V CA 2.218 64.445 62.300 -0.120 0.000 1.036 75 V CB -1.603 30.146 31.823 -0.124 0.000 0.654 75 V HN 0.626 nan 8.190 nan 0.000 0.451 76 G N -0.475 108.373 108.800 0.080 0.000 2.418 76 G HA2 -0.206 3.763 3.960 0.015 0.000 0.217 76 G HA3 -0.206 3.763 3.960 0.015 0.000 0.217 76 G C 1.447 176.428 174.900 0.135 0.000 1.158 76 G CA 0.676 45.894 45.100 0.196 0.000 0.771 76 G HN 0.523 nan 8.290 nan 0.000 0.545 77 E N 0.434 120.680 120.200 0.076 0.000 2.085 77 E HA -0.100 4.259 4.350 0.015 0.000 0.194 77 E C 2.649 179.229 176.600 -0.033 0.000 0.994 77 E CA 0.726 57.151 56.400 0.041 0.000 0.801 77 E CB -0.276 29.426 29.700 0.003 0.000 0.743 77 E HN 0.449 nan 8.360 nan 0.000 0.453 78 L N 0.453 121.607 121.223 -0.115 0.000 2.044 78 L HA -0.126 4.223 4.340 0.015 0.000 0.205 78 L C 2.627 179.357 176.870 -0.234 0.000 1.075 78 L CA 0.595 55.331 54.840 -0.175 0.000 0.747 78 L CB -0.474 41.446 42.059 -0.231 0.000 0.903 78 L HN -0.034 nan 8.230 nan 0.000 0.435 79 V N -1.022 118.673 119.914 -0.365 0.000 2.407 79 V HA -0.282 3.847 4.120 0.015 0.000 0.248 79 V C 1.605 177.373 176.094 -0.543 0.000 1.055 79 V CA 1.718 63.681 62.300 -0.561 0.000 1.049 79 V CB -0.565 30.738 31.823 -0.866 0.000 0.662 79 V HN 0.388 nan 8.190 nan 0.000 0.455 80 Y N -0.164 120.115 120.300 -0.035 0.000 2.524 80 Y HA 0.504 5.063 4.550 0.014 0.000 0.266 80 Y C 1.719 177.605 175.900 -0.023 0.000 1.180 80 Y CA 0.018 58.110 58.100 -0.013 0.000 1.244 80 Y CB 0.013 38.481 38.460 0.012 0.000 1.125 80 Y HN 0.258 nan 8.280 nan 0.000 0.524 81 G N 0.379 109.197 108.800 0.030 0.000 2.147 81 G HA2 -0.279 3.690 3.960 0.015 0.000 0.244 81 G HA3 -0.279 3.690 3.960 0.015 0.000 0.244 81 G C 1.136 176.045 174.900 0.015 0.000 1.005 81 G CA 0.315 45.418 45.100 0.006 0.000 0.713 81 G HN 0.226 nan 8.290 nan 0.000 0.515 82 K N -0.418 119.998 120.400 0.028 0.000 2.379 82 K HA 0.578 4.906 4.320 0.015 0.000 0.194 82 K C 1.020 177.617 176.600 -0.005 0.000 1.031 82 K CA 1.084 57.383 56.287 0.021 0.000 1.037 82 K CB 0.622 33.146 32.500 0.041 0.000 0.824 82 K HN 1.253 nan 8.250 nan 0.000 0.516 83 A N 0.560 123.363 122.820 -0.027 0.000 2.549 83 A HA 0.435 4.764 4.320 0.015 0.000 0.297 83 A C -0.567 176.973 177.584 -0.073 0.000 1.061 83 A CA -0.634 51.376 52.037 -0.045 0.000 0.690 83 A CB 1.173 20.143 19.000 -0.049 0.000 1.287 83 A HN -0.086 nan 8.150 nan 0.000 0.402 84 D N 0.114 120.463 120.400 -0.085 0.000 2.327 84 D HA 0.211 4.860 4.640 0.015 0.000 0.205 84 D C 0.117 176.333 176.300 -0.141 0.000 0.989 84 D CA 1.255 55.183 54.000 -0.120 0.000 0.873 84 D CB 0.754 41.467 40.800 -0.145 0.000 0.955 84 D HN 0.501 nan 8.370 nan 0.000 0.515 85 I N -0.363 120.134 120.570 -0.122 0.000 2.828 85 I HA 0.395 4.574 4.170 0.015 0.000 0.295 85 I C -2.077 173.985 176.117 -0.093 0.000 1.459 85 I CA -0.760 60.467 61.300 -0.121 0.000 1.015 85 I CB 2.004 39.925 38.000 -0.131 0.000 1.345 85 I HN -0.204 nan 8.210 nan 0.000 0.449 86 A N 7.960 130.725 122.820 -0.092 0.000 2.287 86 A HA 0.788 5.117 4.320 0.015 0.000 0.317 86 A C -0.999 176.563 177.584 -0.036 0.000 1.220 86 A CA -0.417 51.580 52.037 -0.067 0.000 0.835 86 A CB 0.597 19.554 19.000 -0.071 0.000 1.180 86 A HN 0.559 nan 8.150 nan 0.000 0.500 87 I N 2.651 123.193 120.570 -0.048 0.000 2.428 87 I HA 0.600 4.778 4.170 0.015 0.000 0.279 87 I C 0.243 176.330 176.117 -0.049 0.000 1.040 87 I CA 0.094 61.359 61.300 -0.058 0.000 1.171 87 I CB 1.121 39.058 38.000 -0.105 0.000 1.312 87 I HN 0.793 nan 8.210 nan 0.000 0.470 88 A N 7.564 130.387 122.820 0.005 0.000 2.540 88 A HA 0.660 4.989 4.320 0.015 0.000 0.291 88 A C -2.772 174.762 177.584 -0.083 0.000 1.083 88 A CA -0.919 51.093 52.037 -0.041 0.000 0.650 88 A CB 1.233 20.189 19.000 -0.073 0.000 1.292 88 A HN 0.347 nan 8.150 nan 0.000 0.435 89 P HA 0.228 nan 4.420 nan 0.000 0.231 89 P C -0.679 176.135 177.300 -0.809 0.000 1.756 89 P CA 0.240 62.544 63.100 -1.327 0.000 0.990 89 P CB -0.508 30.143 31.700 -1.749 0.000 1.973 90 L N 1.753 122.853 121.223 -0.204 0.000 2.260 90 L HA 0.297 4.646 4.340 0.015 0.000 0.289 90 L C 0.161 177.132 176.870 0.168 0.000 1.057 90 L CA 0.169 55.079 54.840 0.117 0.000 0.811 90 L CB 0.764 42.997 42.059 0.290 0.000 1.184 90 L HN -0.063 nan 8.230 nan 0.000 0.429 91 T N 6.386 121.001 114.554 0.102 0.000 2.870 91 T HA 0.336 4.695 4.350 0.015 0.000 0.300 91 T C 0.505 175.039 174.700 -0.276 0.000 0.989 91 T CA 0.002 62.099 62.100 -0.005 0.000 1.139 91 T CB 0.070 68.907 68.868 -0.051 0.000 0.920 91 T HN 0.397 nan 8.240 nan 0.000 0.537 92 I N 4.414 124.654 120.570 -0.551 0.000 2.436 92 I HA 0.222 4.401 4.170 0.015 0.000 0.289 92 I C 1.133 176.970 176.117 -0.466 0.000 1.083 92 I CA 0.035 60.740 61.300 -0.991 0.000 1.372 92 I CB 0.226 37.728 38.000 -0.830 0.000 1.408 92 I HN 0.727 nan 8.210 nan 0.000 0.516 93 T N 2.775 117.142 114.554 -0.311 0.000 2.865 93 T HA 0.330 4.689 4.350 0.015 0.000 0.294 93 T C 0.429 175.125 174.700 -0.005 0.000 1.119 93 T CA -0.881 61.162 62.100 -0.096 0.000 1.007 93 T CB 1.634 70.498 68.868 -0.006 0.000 1.225 93 T HN 0.352 nan 8.240 nan 0.000 0.515 94 L N 2.171 123.403 121.223 0.014 0.000 2.017 94 L HA 0.031 4.380 4.340 0.015 0.000 0.208 94 L C 2.650 179.572 176.870 0.088 0.000 1.073 94 L CA 2.489 57.353 54.840 0.040 0.000 0.745 94 L CB -0.925 41.148 42.059 0.023 0.000 0.894 94 L HN 0.772 nan 8.230 nan 0.000 0.432 95 V N -2.452 117.537 119.914 0.125 0.000 2.427 95 V HA -0.189 3.939 4.120 0.015 0.000 0.248 95 V C 2.578 178.814 176.094 0.238 0.000 1.051 95 V CA 1.761 64.188 62.300 0.210 0.000 1.048 95 V CB -1.102 30.885 31.823 0.274 0.000 0.666 95 V HN 0.438 nan 8.190 nan 0.000 0.456 96 R N 0.505 121.124 120.500 0.198 0.000 2.066 96 R HA -0.108 4.241 4.340 0.015 0.000 0.232 96 R C 2.426 178.764 176.300 0.063 0.000 1.131 96 R CA 1.631 57.769 56.100 0.063 0.000 0.955 96 R CB -0.423 30.036 30.300 0.266 0.000 0.851 96 R HN 0.583 nan 8.270 nan 0.000 0.432 97 E N 1.314 121.637 120.200 0.205 0.000 2.267 97 E HA -0.193 4.166 4.350 0.015 0.000 0.197 97 E C 1.124 177.751 176.600 0.045 0.000 0.998 97 E CA 1.290 57.797 56.400 0.177 0.000 0.830 97 E CB 0.079 29.883 29.700 0.173 0.000 0.751 97 E HN 0.350 nan 8.360 nan 0.000 0.491 98 E N -0.971 119.249 120.200 0.032 0.000 2.358 98 E HA -0.074 4.285 4.350 0.015 0.000 0.195 98 E C 1.619 178.193 176.600 -0.044 0.000 1.010 98 E CA 1.046 57.455 56.400 0.015 0.000 0.856 98 E CB 0.431 30.168 29.700 0.061 0.000 0.795 98 E HN 0.382 nan 8.360 nan 0.000 0.504 99 V N -1.800 118.029 119.914 -0.142 0.000 3.539 99 V HA 0.278 4.407 4.120 0.015 0.000 0.262 99 V C 0.668 176.570 176.094 -0.321 0.000 1.381 99 V CA -0.393 61.755 62.300 -0.253 0.000 1.060 99 V CB -0.154 31.407 31.823 -0.436 0.000 0.842 99 V HN 0.109 nan 8.190 nan 0.000 0.445 100 I N -2.278 118.094 120.570 -0.330 0.000 3.042 100 I HA 0.743 4.922 4.170 0.015 0.000 0.310 100 I C -1.484 174.446 176.117 -0.312 0.000 1.117 100 I CA -0.778 60.298 61.300 -0.373 0.000 1.003 100 I CB 2.218 39.899 38.000 -0.532 0.000 1.228 100 I HN -0.189 nan 8.210 nan 0.000 0.443 101 D N 2.479 122.695 120.400 -0.306 0.000 2.175 101 D HA 0.512 5.160 4.640 0.015 0.000 0.248 101 D C -1.233 174.886 176.300 -0.302 0.000 1.047 101 D CA 0.325 54.208 54.000 -0.196 0.000 0.883 101 D CB 1.734 42.462 40.800 -0.119 0.000 1.180 101 D HN 0.288 nan 8.370 nan 0.000 0.438 102 F N 0.561 120.494 119.950 -0.027 0.000 2.508 102 F HA 0.217 4.752 4.527 0.013 0.000 0.325 102 F C 1.144 176.954 175.800 0.018 0.000 1.090 102 F CA -0.834 57.167 58.000 0.000 0.000 0.945 102 F CB 1.481 40.481 39.000 0.001 0.000 1.156 102 F HN 0.144 nan 8.300 nan 0.000 0.463 103 S N 2.620 118.473 115.700 0.255 0.000 2.606 103 S HA 0.288 4.766 4.470 0.015 0.000 0.257 103 S C 0.061 174.764 174.600 0.172 0.000 1.327 103 S CA -0.970 57.338 58.200 0.180 0.000 0.984 103 S CB 0.470 63.777 63.200 0.178 0.000 0.941 103 S HN 0.405 nan 8.310 nan 0.000 0.576 104 K N 1.525 121.994 120.400 0.116 0.000 2.440 104 K HA 0.239 4.568 4.320 0.015 0.000 0.270 104 K C -2.487 174.172 176.600 0.100 0.000 0.980 104 K CA -1.614 54.720 56.287 0.078 0.000 0.953 104 K CB -0.667 31.867 32.500 0.056 0.000 0.925 104 K HN 0.490 nan 8.250 nan 0.000 0.497 105 P HA -0.028 nan 4.420 nan 0.000 0.265 105 P C 0.206 177.535 177.300 0.049 0.000 1.193 105 P CA 0.139 63.213 63.100 -0.043 0.000 0.765 105 P CB 0.070 31.684 31.700 -0.142 0.000 0.823 106 F N 1.182 121.188 119.950 0.093 0.000 2.746 106 F HA 0.503 5.044 4.527 0.023 0.000 0.297 106 F C 0.425 176.304 175.800 0.132 0.000 1.113 106 F CA -0.165 57.913 58.000 0.130 0.000 1.367 106 F CB 0.216 39.333 39.000 0.195 0.000 1.111 106 F HN 0.117 nan 8.300 nan 0.000 0.590 107 M N 0.520 119.876 119.600 -0.406 0.000 2.365 107 M HA 0.445 4.934 4.480 0.015 0.000 0.288 107 M C -1.425 174.599 176.300 -0.460 0.000 1.152 107 M CA -0.331 54.772 55.300 -0.327 0.000 0.948 107 M CB 2.103 34.538 32.600 -0.274 0.000 1.729 107 M HN -0.090 nan 8.290 nan 0.000 0.487 108 S N 4.747 120.236 115.700 -0.352 0.000 2.646 108 S HA 0.905 5.383 4.470 0.015 0.000 0.276 108 S C -0.989 173.353 174.600 -0.430 0.000 1.222 108 S CA -0.758 57.221 58.200 -0.369 0.000 1.014 108 S CB 1.394 64.452 63.200 -0.237 0.000 0.991 108 S HN 0.603 nan 8.310 nan 0.000 0.533 109 L N -1.112 119.853 121.223 -0.430 0.000 2.999 109 L HA 0.955 5.304 4.340 0.015 0.000 0.274 109 L C -0.625 176.054 176.870 -0.319 0.000 1.044 109 L CA -0.752 53.863 54.840 -0.375 0.000 0.943 109 L CB 0.961 42.729 42.059 -0.485 0.000 1.522 109 L HN 0.795 nan 8.230 nan 0.000 0.400 110 G N -0.023 108.621 108.800 -0.261 0.000 2.690 110 G HA2 0.643 4.612 3.960 0.015 0.000 0.291 110 G HA3 0.643 4.612 3.960 0.015 0.000 0.291 110 G C -1.234 173.509 174.900 -0.262 0.000 1.403 110 G CA -0.848 44.087 45.100 -0.275 0.000 0.864 110 G HN 0.650 nan 8.290 nan 0.000 0.480 111 I N 1.651 122.008 120.570 -0.354 0.000 2.618 111 I HA 0.318 4.497 4.170 0.015 0.000 0.284 111 I C 0.815 176.812 176.117 -0.200 0.000 1.146 111 I CA 0.377 61.490 61.300 -0.312 0.000 1.425 111 I CB 1.094 38.795 38.000 -0.498 0.000 1.383 111 I HN 0.565 nan 8.210 nan 0.000 0.562 112 S N 6.257 121.883 115.700 -0.123 0.000 2.627 112 S HA 0.717 5.196 4.470 0.015 0.000 0.283 112 S C -0.775 173.796 174.600 -0.049 0.000 1.127 112 S CA -0.984 57.175 58.200 -0.068 0.000 0.863 112 S CB 1.730 64.907 63.200 -0.038 0.000 1.121 112 S HN 0.387 nan 8.310 nan 0.000 0.479 113 I N 1.851 122.406 120.570 -0.024 0.000 2.336 113 I HA 0.401 4.580 4.170 0.015 0.000 0.292 113 I C -0.091 176.034 176.117 0.012 0.000 0.991 113 I CA -0.494 60.792 61.300 -0.023 0.000 1.227 113 I CB 1.598 39.580 38.000 -0.031 0.000 1.366 113 I HN 0.650 nan 8.210 nan 0.000 0.466 114 M N 8.536 128.160 119.600 0.040 0.000 2.205 114 M HA 0.628 5.117 4.480 0.015 0.000 0.344 114 M C -1.115 175.239 176.300 0.089 0.000 1.085 114 M CA -0.505 54.852 55.300 0.095 0.000 1.001 114 M CB 1.165 33.872 32.600 0.180 0.000 1.626 114 M HN 0.634 nan 8.290 nan 0.000 0.442 115 I N 1.145 121.759 120.570 0.073 0.000 2.846 115 I HA 0.632 4.811 4.170 0.015 0.000 0.307 115 I C -0.864 175.298 176.117 0.074 0.000 1.053 115 I CA -1.227 60.112 61.300 0.065 0.000 1.050 115 I CB 1.692 39.714 38.000 0.037 0.000 1.239 115 I HN 0.602 nan 8.210 nan 0.000 0.439 116 K N 2.984 123.429 120.400 0.075 0.000 2.412 116 K HA 0.174 4.503 4.320 0.015 0.000 0.281 116 K C -0.369 176.261 176.600 0.050 0.000 1.027 116 K CA 0.062 56.389 56.287 0.066 0.000 0.989 116 K CB 0.519 33.060 32.500 0.069 0.000 0.935 116 K HN 0.552 nan 8.250 nan 0.000 0.475 117 K N 2.444 122.870 120.400 0.044 0.000 2.504 117 K HA -0.037 4.292 4.320 0.015 0.000 0.278 117 K C 0.801 177.419 176.600 0.030 0.000 1.025 117 K CA 1.436 57.744 56.287 0.035 0.000 1.093 117 K CB 0.050 32.569 32.500 0.031 0.000 0.873 117 K HN 0.919 nan 8.250 nan 0.000 0.483 118 G N 2.244 111.060 108.800 0.026 0.000 2.213 118 G HA2 -0.240 3.728 3.960 0.015 0.000 0.226 118 G HA3 -0.240 3.728 3.960 0.015 0.000 0.226 118 G C 0.231 175.144 174.900 0.021 0.000 0.992 118 G CA -0.057 45.056 45.100 0.022 0.000 0.632 118 G HN 0.592 nan 8.290 nan 0.000 0.511 119 T N 3.412 117.981 114.554 0.025 0.000 2.902 119 T HA 0.413 4.772 4.350 0.015 0.000 0.301 119 T C -1.765 172.943 174.700 0.013 0.000 1.012 119 T CA 0.241 62.354 62.100 0.023 0.000 1.151 119 T CB 1.263 70.148 68.868 0.028 0.000 0.946 119 T HN 0.092 nan 8.240 nan 0.000 0.542 120 P HA 0.241 nan 4.420 nan 0.000 0.246 120 P C -0.757 176.541 177.300 -0.004 0.000 1.675 120 P CA 0.122 63.225 63.100 0.004 0.000 0.908 120 P CB -0.271 31.431 31.700 0.004 0.000 1.890 121 I N 0.623 121.190 120.570 -0.006 0.000 2.619 121 I HA 0.219 4.398 4.170 0.015 0.000 0.292 121 I C 0.890 176.999 176.117 -0.014 0.000 1.100 121 I CA -0.479 60.810 61.300 -0.019 0.000 1.043 121 I CB 2.474 40.455 38.000 -0.032 0.000 1.239 121 I HN 0.025 nan 8.210 nan 0.000 0.420 122 E N 2.515 122.705 120.200 -0.017 0.000 2.572 122 E HA 0.154 4.512 4.350 0.015 0.000 0.220 122 E C -0.271 176.324 176.600 -0.009 0.000 0.945 122 E CA 0.079 56.473 56.400 -0.009 0.000 1.070 122 E CB 1.128 30.825 29.700 -0.006 0.000 1.090 122 E HN 0.721 nan 8.360 nan 0.000 0.506 123 S N -1.710 113.980 115.700 -0.017 0.000 2.615 123 S HA 0.502 4.981 4.470 0.015 0.000 0.268 123 S C 0.591 175.181 174.600 -0.015 0.000 1.146 123 S CA -0.353 57.844 58.200 -0.004 0.000 0.818 123 S CB 1.018 64.221 63.200 0.005 0.000 1.111 123 S HN -0.035 nan 8.310 nan 0.000 0.465 124 A N 0.927 123.767 122.820 0.034 0.000 1.908 124 A HA -0.088 4.241 4.320 0.015 0.000 0.218 124 A C 1.950 179.545 177.584 0.018 0.000 1.181 124 A CA 2.122 54.195 52.037 0.060 0.000 0.627 124 A CB -1.325 17.844 19.000 0.282 0.000 0.818 124 A HN 1.012 nan 8.150 nan 0.000 0.445 125 E N -0.207 120.006 120.200 0.023 0.000 2.097 125 E HA -0.287 4.072 4.350 0.015 0.000 0.196 125 E C 1.388 177.970 176.600 -0.029 0.000 1.000 125 E CA 1.607 58.002 56.400 -0.009 0.000 0.804 125 E CB -0.191 29.498 29.700 -0.019 0.000 0.740 125 E HN 0.546 nan 8.360 nan 0.000 0.454 126 D N 0.554 120.932 120.400 -0.038 0.000 2.092 126 D HA -0.187 4.462 4.640 0.015 0.000 0.193 126 D C 2.113 178.363 176.300 -0.083 0.000 0.994 126 D CA 1.035 55.005 54.000 -0.049 0.000 0.828 126 D CB -0.401 40.373 40.800 -0.044 0.000 0.963 126 D HN 0.246 nan 8.370 nan 0.000 0.450 127 L N 0.888 122.019 121.223 -0.155 0.000 2.043 127 L HA -0.222 4.127 4.340 0.015 0.000 0.212 127 L C 2.480 179.225 176.870 -0.208 0.000 1.075 127 L CA 1.602 56.263 54.840 -0.300 0.000 0.752 127 L CB -0.544 41.104 42.059 -0.685 0.000 0.891 127 L HN 0.121 nan 8.230 nan 0.000 0.432 128 S N -0.916 114.712 115.700 -0.120 0.000 2.453 128 S HA -0.137 4.342 4.470 0.015 0.000 0.231 128 S C 1.637 176.237 174.600 0.000 0.000 1.005 128 S CA 0.573 58.773 58.200 0.001 0.000 0.949 128 S CB -0.224 63.006 63.200 0.051 0.000 0.774 128 S HN 0.399 nan 8.310 nan 0.000 0.510 129 K N 1.120 121.507 120.400 -0.021 0.000 2.476 129 K HA 0.144 4.473 4.320 0.015 0.000 0.196 129 K C 0.195 176.783 176.600 -0.019 0.000 1.025 129 K CA 0.043 56.321 56.287 -0.015 0.000 1.138 129 K CB 0.058 32.548 32.500 -0.016 0.000 0.860 129 K HN 0.720 nan 8.250 nan 0.000 0.515 130 Q N -2.615 117.167 119.800 -0.029 0.000 2.648 130 Q HA 0.214 4.563 4.340 0.015 0.000 0.300 130 Q C 0.154 176.119 176.000 -0.059 0.000 0.954 130 Q CA -0.887 54.897 55.803 -0.031 0.000 0.757 130 Q CB 1.290 30.014 28.738 -0.023 0.000 1.482 130 Q HN -0.116 nan 8.270 nan 0.000 0.437 131 T N -1.984 112.540 114.554 -0.051 0.000 3.028 131 T HA 0.113 4.472 4.350 0.015 0.000 0.262 131 T C 0.867 175.550 174.700 -0.029 0.000 0.916 131 T CA 0.790 62.844 62.100 -0.076 0.000 0.873 131 T CB 0.114 68.959 68.868 -0.039 0.000 1.232 131 T HN 0.619 nan 8.240 nan 0.000 0.529 132 E N 1.279 121.475 120.200 -0.006 0.000 2.085 132 E HA 0.060 4.418 4.350 0.015 0.000 0.194 132 E C 0.195 176.814 176.600 0.032 0.000 0.994 132 E CA 1.076 57.484 56.400 0.014 0.000 0.801 132 E CB -0.159 29.550 29.700 0.014 0.000 0.743 132 E HN 0.667 nan 8.360 nan 0.000 0.453 133 I N 1.436 122.028 120.570 0.035 0.000 2.297 133 I HA 0.307 4.486 4.170 0.015 0.000 0.291 133 I C 0.008 176.190 176.117 0.108 0.000 1.033 133 I CA -0.810 60.534 61.300 0.072 0.000 1.253 133 I CB 1.311 39.347 38.000 0.061 0.000 1.396 133 I HN 0.090 nan 8.210 nan 0.000 0.476 134 A N 7.163 130.063 122.820 0.134 0.000 2.332 134 A HA 0.651 4.980 4.320 0.015 0.000 0.258 134 A C -0.850 176.798 177.584 0.107 0.000 1.087 134 A CA 0.050 52.174 52.037 0.146 0.000 0.802 134 A CB 0.358 19.507 19.000 0.249 0.000 1.042 134 A HN 0.716 nan 8.150 nan 0.000 0.489 135 Y N -2.035 118.278 120.300 0.021 0.000 2.581 135 Y HA 0.754 5.313 4.550 0.014 0.000 0.337 135 Y C 0.001 175.837 175.900 -0.108 0.000 1.108 135 Y CA -0.531 57.405 58.100 -0.272 0.000 1.033 135 Y CB 0.772 39.109 38.460 -0.205 0.000 1.318 135 Y HN 1.117 nan 8.280 nan 0.000 0.459 136 G N 0.042 108.843 108.800 0.003 0.000 2.682 136 G HA2 0.662 4.630 3.960 0.015 0.000 0.303 136 G HA3 0.662 4.630 3.960 0.015 0.000 0.303 136 G C -1.264 173.789 174.900 0.255 0.000 1.341 136 G CA -0.378 44.758 45.100 0.060 0.000 0.784 136 G HN 1.247 nan 8.290 nan 0.000 0.497 137 T N -2.805 112.000 114.554 0.418 0.000 2.696 137 T HA 0.658 5.017 4.350 0.015 0.000 0.291 137 T C -1.017 174.057 174.700 0.622 0.000 1.095 137 T CA -0.642 61.712 62.100 0.423 0.000 1.026 137 T CB 1.465 70.536 68.868 0.339 0.000 1.390 137 T HN 1.052 nan 8.240 nan 0.000 0.513 138 L N 1.761 123.256 121.223 0.453 0.000 2.380 138 L HA 0.435 4.784 4.340 0.015 0.000 0.273 138 L C -0.077 176.966 176.870 0.290 0.000 1.138 138 L CA 0.055 55.138 54.840 0.404 0.000 0.832 138 L CB 0.049 42.303 42.059 0.325 0.000 1.124 138 L HN 0.640 nan 8.230 nan 0.000 0.454 139 D N 2.466 123.010 120.400 0.240 0.000 2.382 139 D HA 0.071 4.720 4.640 0.015 0.000 0.240 139 D C 0.544 176.915 176.300 0.118 0.000 1.146 139 D CA 0.717 54.781 54.000 0.107 0.000 0.897 139 D CB 1.018 41.871 40.800 0.089 0.000 1.197 139 D HN 0.739 nan 8.370 nan 0.000 0.432 140 S N -0.266 115.473 115.700 0.065 0.000 3.587 140 S HA -0.120 4.359 4.470 0.015 0.000 0.337 140 S C 0.390 175.084 174.600 0.157 0.000 1.119 140 S CA 0.727 58.987 58.200 0.100 0.000 0.976 140 S CB -1.213 62.056 63.200 0.116 0.000 0.922 140 S HN 0.732 nan 8.310 nan 0.000 0.503 141 G N 0.398 109.269 108.800 0.119 0.000 2.714 141 G HA2 0.626 4.595 3.960 0.015 0.000 0.292 141 G HA3 0.626 4.595 3.960 0.015 0.000 0.292 141 G C 0.632 175.562 174.900 0.050 0.000 1.308 141 G CA 0.054 45.203 45.100 0.082 0.000 0.964 141 G HN 0.652 nan 8.290 nan 0.000 0.484 142 S N -1.190 114.510 115.700 0.001 0.000 2.453 142 S HA -0.088 4.391 4.470 0.015 0.000 0.231 142 S C 1.965 176.580 174.600 0.025 0.000 1.005 142 S CA 1.925 60.129 58.200 0.007 0.000 0.949 142 S CB -0.330 62.849 63.200 -0.035 0.000 0.774 142 S HN 0.444 nan 8.310 nan 0.000 0.510 143 T N 2.356 116.926 114.554 0.028 0.000 2.701 143 T HA -0.006 4.353 4.350 0.015 0.000 0.263 143 T C 1.747 176.615 174.700 0.281 0.000 1.040 143 T CA 1.475 63.637 62.100 0.102 0.000 1.147 143 T CB -0.314 68.601 68.868 0.077 0.000 0.865 143 T HN 0.527 nan 8.240 nan 0.000 0.426 144 K N 0.789 121.325 120.400 0.227 0.000 2.063 144 K HA -0.176 4.153 4.320 0.015 0.000 0.208 144 K C 2.195 178.819 176.600 0.040 0.000 1.048 144 K CA 1.319 57.743 56.287 0.229 0.000 0.928 144 K CB 0.012 32.578 32.500 0.109 0.000 0.713 144 K HN 0.133 nan 8.250 nan 0.000 0.442 145 E N 0.092 120.288 120.200 -0.007 0.000 2.153 145 E HA -0.186 4.172 4.350 0.015 0.000 0.194 145 E C 1.692 178.213 176.600 -0.132 0.000 0.988 145 E CA 0.818 57.152 56.400 -0.109 0.000 0.811 145 E CB -0.317 29.359 29.700 -0.041 0.000 0.746 145 E HN 0.390 nan 8.360 nan 0.000 0.466 146 F N 0.350 120.191 119.950 -0.181 0.000 2.134 146 F HA -0.201 4.335 4.527 0.015 0.000 0.299 146 F C 1.909 177.485 175.800 -0.374 0.000 1.097 146 F CA 1.275 59.099 58.000 -0.293 0.000 1.264 146 F CB -0.279 38.490 39.000 -0.384 0.000 1.001 146 F HN -0.099 nan 8.300 nan 0.000 0.479 147 F N 0.351 120.161 119.950 -0.234 0.000 2.234 147 F HA 0.015 4.551 4.527 0.014 0.000 0.296 147 F C 2.683 178.068 175.800 -0.693 0.000 1.089 147 F CA 1.363 59.197 58.000 -0.277 0.000 1.343 147 F CB -0.729 38.369 39.000 0.163 0.000 1.040 147 F HN -0.152 nan 8.300 nan 0.000 0.498 148 R N 1.012 120.916 120.500 -0.993 0.000 2.091 148 R HA -0.169 4.180 4.340 0.015 0.000 0.238 148 R C 2.345 178.209 176.300 -0.728 0.000 1.136 148 R CA 1.799 56.952 56.100 -1.578 0.000 0.959 148 R CB -0.205 29.407 30.300 -1.145 0.000 0.856 148 R HN 0.241 nan 8.270 nan 0.000 0.437 149 R N 0.396 120.604 120.500 -0.486 0.000 2.334 149 R HA 0.111 4.460 4.340 0.015 0.000 0.216 149 R C 0.802 176.928 176.300 -0.291 0.000 0.905 149 R CA 0.604 56.520 56.100 -0.308 0.000 1.064 149 R CB -0.348 29.811 30.300 -0.235 0.000 1.046 149 R HN 0.234 nan 8.270 nan 0.000 0.508 150 S N 0.965 116.436 115.700 -0.382 0.000 2.531 150 S HA 0.193 4.671 4.470 0.015 0.000 0.279 150 S C 0.413 174.941 174.600 -0.121 0.000 1.305 150 S CA -0.496 57.501 58.200 -0.339 0.000 1.058 150 S CB 0.742 63.654 63.200 -0.481 0.000 0.899 150 S HN 0.397 nan 8.310 nan 0.000 0.493 151 K N 3.832 124.179 120.400 -0.089 0.000 2.393 151 K HA 0.264 4.593 4.320 0.015 0.000 0.193 151 K C 0.283 176.867 176.600 -0.027 0.000 1.026 151 K CA 0.136 56.401 56.287 -0.037 0.000 1.064 151 K CB -0.135 32.343 32.500 -0.036 0.000 0.833 151 K HN 0.642 nan 8.250 nan 0.000 0.521 152 I N 1.322 121.873 120.570 -0.031 0.000 2.618 152 I HA -0.091 4.088 4.170 0.015 0.000 0.284 152 I C 1.689 177.734 176.117 -0.119 0.000 1.146 152 I CA -0.257 60.985 61.300 -0.097 0.000 1.425 152 I CB 1.235 39.138 38.000 -0.162 0.000 1.383 152 I HN 0.036 nan 8.210 nan 0.000 0.562 153 A N 6.237 128.978 122.820 -0.131 0.000 1.859 153 A HA -0.192 4.137 4.320 0.015 0.000 0.217 153 A C 2.253 179.798 177.584 -0.066 0.000 1.198 153 A CA 2.294 54.286 52.037 -0.075 0.000 0.629 153 A CB -0.811 18.145 19.000 -0.073 0.000 0.830 153 A HN 0.674 nan 8.150 nan 0.000 0.446 154 V N -0.876 118.923 119.914 -0.192 0.000 2.295 154 V HA -0.206 3.922 4.120 0.015 0.000 0.246 154 V C 2.307 178.468 176.094 0.111 0.000 1.049 154 V CA 2.535 64.766 62.300 -0.115 0.000 1.024 154 V CB -0.781 30.904 31.823 -0.231 0.000 0.648 154 V HN 0.497 nan 8.190 nan 0.000 0.447 155 F N 0.787 120.838 119.950 0.167 0.000 2.113 155 F HA -0.069 4.467 4.527 0.015 0.000 0.297 155 F C 2.456 178.452 175.800 0.328 0.000 1.103 155 F CA 1.463 59.633 58.000 0.283 0.000 1.248 155 F CB -1.558 37.450 39.000 0.014 0.000 0.999 155 F HN 0.279 nan 8.300 nan 0.000 0.475 156 D N 0.891 121.495 120.400 0.340 0.000 2.133 156 D HA -0.253 4.396 4.640 0.015 0.000 0.192 156 D C 2.194 178.698 176.300 0.341 0.000 1.001 156 D CA 1.597 55.774 54.000 0.296 0.000 0.844 156 D CB -0.190 40.704 40.800 0.158 0.000 0.944 156 D HN 0.311 nan 8.370 nan 0.000 0.447 157 K N -0.510 120.050 120.400 0.266 0.000 2.097 157 K HA -0.103 4.225 4.320 0.015 0.000 0.206 157 K C 2.470 179.266 176.600 0.326 0.000 1.049 157 K CA 0.933 57.362 56.287 0.237 0.000 0.933 157 K CB -0.041 32.555 32.500 0.160 0.000 0.717 157 K HN 0.168 nan 8.250 nan 0.000 0.442 158 M N -0.409 119.453 119.600 0.437 0.000 2.132 158 M HA -0.178 4.311 4.480 0.015 0.000 0.263 158 M C 2.085 178.693 176.300 0.512 0.000 1.065 158 M CA 1.494 57.113 55.300 0.531 0.000 1.122 158 M CB -0.462 32.479 32.600 0.568 0.000 1.365 158 M HN 0.413 nan 8.290 nan 0.000 0.411 159 W N 1.369 122.872 121.300 0.339 0.000 2.355 159 W HA -0.193 4.476 4.660 0.015 0.000 0.309 159 W C 1.714 178.340 176.519 0.177 0.000 1.206 159 W CA 1.782 59.282 57.345 0.258 0.000 1.284 159 W CB -0.403 29.232 29.460 0.291 0.000 1.145 159 W HN 0.150 nan 8.180 nan 0.000 0.502 160 T N 0.523 115.128 114.554 0.086 0.000 2.699 160 T HA -0.340 4.019 4.350 0.015 0.000 0.268 160 T C 1.330 175.956 174.700 -0.124 0.000 1.036 160 T CA 2.184 64.233 62.100 -0.085 0.000 1.147 160 T CB -0.896 68.014 68.868 0.070 0.000 0.862 160 T HN 0.433 nan 8.240 nan 0.000 0.446 161 Y N 0.908 121.146 120.300 -0.103 0.000 2.263 161 Y HA 0.043 4.602 4.550 0.014 0.000 0.292 161 Y C 2.208 177.934 175.900 -0.291 0.000 1.130 161 Y CA 1.092 59.094 58.100 -0.164 0.000 1.179 161 Y CB -0.330 38.057 38.460 -0.120 0.000 0.998 161 Y HN 0.126 nan 8.280 nan 0.000 0.532 162 M N 0.589 119.853 119.600 -0.559 0.000 2.123 162 M HA -0.102 4.387 4.480 0.015 0.000 0.263 162 M C 2.317 178.242 176.300 -0.624 0.000 1.069 162 M CA 1.866 56.725 55.300 -0.735 0.000 1.133 162 M CB -0.303 32.117 32.600 -0.301 0.000 1.356 162 M HN 0.288 nan 8.290 nan 0.000 0.415 163 R N 0.299 120.363 120.500 -0.727 0.000 2.293 163 R HA -0.066 4.283 4.340 0.015 0.000 0.219 163 R C 1.223 177.294 176.300 -0.381 0.000 1.091 163 R CA 1.726 57.400 56.100 -0.711 0.000 1.004 163 R CB -0.424 29.063 30.300 -1.355 0.000 0.865 163 R HN 0.386 nan 8.270 nan 0.000 0.469 164 S N -1.367 114.089 115.700 -0.408 0.000 2.733 164 S HA 0.414 4.892 4.470 0.015 0.000 0.247 164 S C 0.579 174.999 174.600 -0.300 0.000 1.043 164 S CA -0.267 57.762 58.200 -0.285 0.000 1.066 164 S CB 0.701 63.764 63.200 -0.229 0.000 1.045 164 S HN 0.391 nan 8.310 nan 0.000 0.586 165 A N 1.925 124.461 122.820 -0.472 0.000 2.445 165 A HA 0.580 4.909 4.320 0.015 0.000 0.242 165 A C 0.127 177.553 177.584 -0.264 0.000 1.075 165 A CA 0.095 51.859 52.037 -0.455 0.000 0.777 165 A CB 0.238 18.760 19.000 -0.796 0.000 1.013 165 A HN 0.360 nan 8.150 nan 0.000 0.493 166 E N 1.359 121.454 120.200 -0.174 0.000 2.263 166 E HA 0.469 4.828 4.350 0.015 0.000 0.268 166 E C -2.471 174.081 176.600 -0.080 0.000 0.884 166 E CA -1.334 55.001 56.400 -0.109 0.000 0.766 166 E CB 1.248 30.902 29.700 -0.078 0.000 1.196 166 E HN 0.606 nan 8.360 nan 0.000 0.416 167 P HA 0.150 nan 4.420 nan 0.000 0.274 167 P C -0.066 177.174 177.300 -0.101 0.000 1.246 167 P CA -0.522 62.535 63.100 -0.071 0.000 0.795 167 P CB 0.554 32.219 31.700 -0.058 0.000 1.006 168 S N -0.243 115.411 115.700 -0.076 0.000 2.571 168 S HA -0.010 4.468 4.470 0.015 0.000 0.298 168 S C 1.120 175.630 174.600 -0.151 0.000 1.280 168 S CA -0.061 58.089 58.200 -0.082 0.000 1.052 168 S CB -0.089 63.144 63.200 0.055 0.000 0.799 168 S HN 0.352 nan 8.310 nan 0.000 0.501 169 V N 3.091 122.801 119.914 -0.340 0.000 3.647 169 V HA 0.423 4.552 4.120 0.015 0.000 0.279 169 V C 0.154 176.142 176.094 -0.177 0.000 1.314 169 V CA -0.141 62.014 62.300 -0.241 0.000 1.125 169 V CB -1.039 30.593 31.823 -0.319 0.000 0.907 169 V HN 0.583 nan 8.190 nan 0.000 0.434 170 F N 1.653 121.666 119.950 0.106 0.000 2.377 170 F HA 0.716 5.252 4.527 0.014 0.000 0.328 170 F C 0.291 176.158 175.800 0.112 0.000 1.094 170 F CA -0.856 57.235 58.000 0.151 0.000 1.093 170 F CB 1.587 40.661 39.000 0.123 0.000 1.214 170 F HN 0.028 nan 8.300 nan 0.000 0.518 171 V N 0.147 120.274 119.914 0.355 0.000 2.914 171 V HA 0.578 4.707 4.120 0.015 0.000 0.314 171 V C 0.482 176.690 176.094 0.190 0.000 1.084 171 V CA -1.139 61.274 62.300 0.188 0.000 0.963 171 V CB 2.074 33.948 31.823 0.085 0.000 1.025 171 V HN 0.777 nan 8.190 nan 0.000 0.432 172 R N 0.899 121.471 120.500 0.120 0.000 2.119 172 R HA 0.160 4.509 4.340 0.015 0.000 0.222 172 R C 0.700 177.077 176.300 0.128 0.000 1.088 172 R CA 1.477 57.643 56.100 0.111 0.000 0.984 172 R CB 0.055 30.396 30.300 0.069 0.000 0.884 172 R HN 0.994 nan 8.270 nan 0.000 0.447 173 T N -4.922 109.703 114.554 0.118 0.000 2.864 173 T HA 0.213 4.572 4.350 0.015 0.000 0.299 173 T C 0.779 175.568 174.700 0.147 0.000 1.166 173 T CA -0.860 61.321 62.100 0.135 0.000 1.007 173 T CB 2.020 70.937 68.868 0.082 0.000 1.219 173 T HN -0.195 nan 8.240 nan 0.000 0.506 174 T N 1.264 115.940 114.554 0.204 0.000 2.720 174 T HA -0.059 4.299 4.350 0.015 0.000 0.268 174 T C 2.399 177.161 174.700 0.103 0.000 1.037 174 T CA 1.727 63.969 62.100 0.237 0.000 1.144 174 T CB -0.837 68.199 68.868 0.280 0.000 0.864 174 T HN 0.859 nan 8.240 nan 0.000 0.444 175 A N 1.416 124.286 122.820 0.082 0.000 1.908 175 A HA -0.206 4.123 4.320 0.015 0.000 0.218 175 A C 2.230 179.805 177.584 -0.015 0.000 1.181 175 A CA 2.098 54.161 52.037 0.043 0.000 0.627 175 A CB -0.660 18.366 19.000 0.043 0.000 0.818 175 A HN 0.655 nan 8.150 nan 0.000 0.445 176 E N -0.606 119.575 120.200 -0.033 0.000 2.072 176 E HA -0.087 4.272 4.350 0.015 0.000 0.191 176 E C 2.095 178.583 176.600 -0.186 0.000 0.985 176 E CA 1.018 57.371 56.400 -0.079 0.000 0.801 176 E CB -0.481 29.191 29.700 -0.047 0.000 0.750 176 E HN 0.487 nan 8.360 nan 0.000 0.452 177 G N 0.742 109.343 108.800 -0.332 0.000 2.446 177 G HA2 -0.258 3.710 3.960 0.015 0.000 0.217 177 G HA3 -0.258 3.710 3.960 0.015 0.000 0.217 177 G C 1.658 176.257 174.900 -0.501 0.000 1.168 177 G CA 1.137 45.754 45.100 -0.804 0.000 0.771 177 G HN 0.246 nan 8.290 nan 0.000 0.551 178 V N 1.583 121.342 119.914 -0.259 0.000 2.343 178 V HA -0.115 4.013 4.120 0.015 0.000 0.247 178 V C 3.338 179.428 176.094 -0.007 0.000 1.051 178 V CA 1.981 64.268 62.300 -0.021 0.000 1.036 178 V CB -0.938 30.927 31.823 0.070 0.000 0.654 178 V HN 0.484 nan 8.190 nan 0.000 0.451 179 A N -0.086 122.711 122.820 -0.038 0.000 1.940 179 A HA -0.277 4.052 4.320 0.015 0.000 0.219 179 A C 2.407 179.965 177.584 -0.044 0.000 1.176 179 A CA 2.160 54.179 52.037 -0.028 0.000 0.631 179 A CB -0.579 18.399 19.000 -0.036 0.000 0.814 179 A HN 0.490 nan 8.150 nan 0.000 0.446 180 R N -0.552 119.886 120.500 -0.103 0.000 2.092 180 R HA -0.072 4.277 4.340 0.015 0.000 0.231 180 R C 1.953 178.261 176.300 0.013 0.000 1.119 180 R CA 1.524 57.526 56.100 -0.164 0.000 0.970 180 R CB -0.357 29.661 30.300 -0.471 0.000 0.864 180 R HN 0.326 nan 8.270 nan 0.000 0.440 181 V N 0.833 120.847 119.914 0.168 0.000 2.255 181 V HA -0.264 3.865 4.120 0.015 0.000 0.247 181 V C 2.311 178.479 176.094 0.124 0.000 1.051 181 V CA 2.026 64.467 62.300 0.236 0.000 1.018 181 V CB -0.494 31.461 31.823 0.220 0.000 0.641 181 V HN 0.371 nan 8.190 nan 0.000 0.445 182 R N 0.511 121.058 120.500 0.078 0.000 2.152 182 R HA -0.147 4.202 4.340 0.015 0.000 0.232 182 R C 1.987 178.311 176.300 0.040 0.000 1.117 182 R CA 1.493 57.625 56.100 0.054 0.000 0.981 182 R CB -0.159 30.165 30.300 0.040 0.000 0.870 182 R HN 0.678 nan 8.270 nan 0.000 0.451 183 K N -1.800 118.617 120.400 0.028 0.000 2.387 183 K HA 0.223 4.551 4.320 0.015 0.000 0.203 183 K C 1.176 177.788 176.600 0.019 0.000 1.030 183 K CA 0.635 56.931 56.287 0.015 0.000 1.099 183 K CB 0.894 33.391 32.500 -0.005 0.000 0.863 183 K HN -0.020 nan 8.250 nan 0.000 0.529 184 S N 2.229 117.955 115.700 0.045 0.000 2.556 184 S HA 0.126 4.604 4.470 0.015 0.000 0.216 184 S C 0.406 175.045 174.600 0.064 0.000 0.970 184 S CA -0.255 57.980 58.200 0.059 0.000 0.912 184 S CB -0.340 62.933 63.200 0.121 0.000 0.790 184 S HN 0.363 nan 8.310 nan 0.000 0.504 185 K N -0.461 119.973 120.400 0.055 0.000 3.071 185 K HA -0.162 4.167 4.320 0.015 0.000 0.265 185 K C 0.889 177.523 176.600 0.056 0.000 1.060 185 K CA 0.270 56.586 56.287 0.047 0.000 0.767 185 K CB -2.310 30.211 32.500 0.035 0.000 1.241 185 K HN 1.288 nan 8.250 nan 0.000 0.486 186 G N -0.261 108.583 108.800 0.073 0.000 2.176 186 G HA2 -0.325 3.644 3.960 0.015 0.000 0.253 186 G HA3 -0.325 3.644 3.960 0.015 0.000 0.253 186 G C 0.652 175.603 174.900 0.084 0.000 0.979 186 G CA 0.521 45.665 45.100 0.072 0.000 0.641 186 G HN 0.217 nan 8.290 nan 0.000 0.530 187 K N -0.822 119.641 120.400 0.105 0.000 2.404 187 K HA 0.247 4.576 4.320 0.015 0.000 0.194 187 K C 0.042 176.760 176.600 0.197 0.000 1.023 187 K CA -0.031 56.327 56.287 0.117 0.000 1.094 187 K CB 0.311 32.867 32.500 0.094 0.000 0.841 187 K HN 0.556 nan 8.250 nan 0.000 0.523 188 Y N 0.379 120.717 120.300 0.065 0.000 2.361 188 Y HA 0.487 5.046 4.550 0.014 0.000 0.337 188 Y C -1.177 174.795 175.900 0.120 0.000 0.965 188 Y CA -1.337 56.818 58.100 0.091 0.000 1.091 188 Y CB 1.493 39.990 38.460 0.063 0.000 1.182 188 Y HN -0.036 nan 8.280 nan 0.000 0.450 189 A N 5.122 127.754 122.820 -0.315 0.000 2.340 189 A HA 0.614 4.943 4.320 0.015 0.000 0.331 189 A C -2.346 175.000 177.584 -0.396 0.000 1.140 189 A CA -0.551 51.360 52.037 -0.210 0.000 0.801 189 A CB 0.738 19.679 19.000 -0.098 0.000 1.234 189 A HN 0.699 nan 8.150 nan 0.000 0.469 190 Y N 1.936 122.097 120.300 -0.231 0.000 2.341 190 Y HA 0.593 5.152 4.550 0.014 0.000 0.338 190 Y C -1.010 174.889 175.900 -0.001 0.000 0.965 190 Y CA -1.218 56.820 58.100 -0.103 0.000 1.108 190 Y CB 1.308 39.839 38.460 0.119 0.000 1.180 190 Y HN 0.557 nan 8.280 nan 0.000 0.458 191 L N 8.213 129.220 121.223 -0.360 0.000 2.260 191 L HA 0.581 4.929 4.340 0.015 0.000 0.289 191 L C -0.603 175.935 176.870 -0.553 0.000 1.057 191 L CA -0.382 54.277 54.840 -0.302 0.000 0.811 191 L CB 0.530 42.543 42.059 -0.076 0.000 1.184 191 L HN 0.696 nan 8.230 nan 0.000 0.429 192 L N 0.021 121.021 121.223 -0.370 0.000 2.720 192 L HA 0.603 4.952 4.340 0.015 0.000 0.261 192 L C -1.018 175.782 176.870 -0.116 0.000 1.046 192 L CA -1.100 53.566 54.840 -0.290 0.000 0.886 192 L CB 1.879 43.751 42.059 -0.310 0.000 1.493 192 L HN 0.336 nan 8.230 nan 0.000 0.407 193 E N 0.570 120.739 120.200 -0.053 0.000 2.373 193 E HA 0.126 4.485 4.350 0.015 0.000 0.267 193 E C 0.803 177.422 176.600 0.032 0.000 1.032 193 E CA 0.412 56.791 56.400 -0.036 0.000 0.889 193 E CB 1.363 31.061 29.700 -0.003 0.000 0.984 193 E HN 0.743 nan 8.360 nan 0.000 0.425 194 S N 1.460 117.152 115.700 -0.014 0.000 2.382 194 S HA -0.242 4.236 4.470 0.015 0.000 0.228 194 S C 1.974 176.647 174.600 0.123 0.000 1.027 194 S CA 1.665 59.881 58.200 0.027 0.000 0.991 194 S CB -0.805 62.375 63.200 -0.035 0.000 0.823 194 S HN 0.732 nan 8.310 nan 0.000 0.469 195 T N 1.180 115.820 114.554 0.143 0.000 2.635 195 T HA -0.126 4.232 4.350 0.015 0.000 0.267 195 T C 1.850 176.891 174.700 0.569 0.000 1.040 195 T CA 1.693 63.987 62.100 0.324 0.000 1.156 195 T CB -0.713 68.403 68.868 0.413 0.000 0.863 195 T HN 0.356 nan 8.240 nan 0.000 0.430 196 M N 1.417 121.286 119.600 0.447 0.000 2.132 196 M HA -0.003 4.486 4.480 0.015 0.000 0.263 196 M C 2.592 179.100 176.300 0.345 0.000 1.065 196 M CA 1.339 56.877 55.300 0.396 0.000 1.122 196 M CB -0.519 32.277 32.600 0.327 0.000 1.365 196 M HN 0.221 nan 8.290 nan 0.000 0.411 197 N N 0.689 119.549 118.700 0.267 0.000 2.069 197 N HA -0.186 4.563 4.740 0.015 0.000 0.191 197 N C 1.388 177.039 175.510 0.235 0.000 1.031 197 N CA 1.709 54.888 53.050 0.216 0.000 0.852 197 N CB -0.067 38.505 38.487 0.142 0.000 1.018 197 N HN 0.423 nan 8.380 nan 0.000 0.423 198 E N -1.373 119.000 120.200 0.288 0.000 2.150 198 E HA -0.190 4.168 4.350 0.015 0.000 0.193 198 E C 1.625 178.436 176.600 0.352 0.000 0.985 198 E CA 0.690 57.282 56.400 0.318 0.000 0.814 198 E CB -0.204 29.706 29.700 0.351 0.000 0.752 198 E HN 0.467 nan 8.360 nan 0.000 0.466 199 Y N 1.498 121.947 120.300 0.248 0.000 2.114 199 Y HA -0.232 4.327 4.550 0.015 0.000 0.284 199 Y C 2.003 177.902 175.900 -0.003 0.000 1.143 199 Y CA 1.394 59.472 58.100 -0.037 0.000 1.135 199 Y CB -0.104 38.171 38.460 -0.309 0.000 0.980 199 Y HN -0.052 nan 8.280 nan 0.000 0.499 200 I N 0.899 121.515 120.570 0.075 0.000 2.264 200 I HA -0.292 3.887 4.170 0.015 0.000 0.248 200 I C 2.386 178.481 176.117 -0.037 0.000 1.111 200 I CA 1.885 63.182 61.300 -0.005 0.000 1.382 200 I CB -1.372 36.716 38.000 0.146 0.000 1.060 200 I HN 0.450 nan 8.210 nan 0.000 0.418 201 E N 0.593 120.814 120.200 0.035 0.000 2.267 201 E HA -0.236 4.123 4.350 0.015 0.000 0.197 201 E C 1.428 178.032 176.600 0.005 0.000 0.998 201 E CA 0.958 57.384 56.400 0.044 0.000 0.830 201 E CB 0.223 29.979 29.700 0.092 0.000 0.751 201 E HN 0.397 nan 8.360 nan 0.000 0.491 202 Q N 0.283 120.049 119.800 -0.056 0.000 2.246 202 Q HA 0.123 4.472 4.340 0.015 0.000 0.202 202 Q C -0.401 175.510 176.000 -0.148 0.000 0.883 202 Q CA 0.214 55.977 55.803 -0.068 0.000 0.952 202 Q CB 0.658 29.375 28.738 -0.034 0.000 1.078 202 Q HN 0.067 nan 8.270 nan 0.000 0.493 203 R N 0.411 120.808 120.500 -0.173 0.000 2.670 203 R HA 0.402 4.750 4.340 0.015 0.000 0.289 203 R C -0.120 176.137 176.300 -0.072 0.000 0.965 203 R CA -0.766 55.234 56.100 -0.166 0.000 0.899 203 R CB 1.357 31.499 30.300 -0.264 0.000 1.173 203 R HN -0.056 nan 8.270 nan 0.000 0.456 204 K N 2.096 122.469 120.400 -0.045 0.000 2.527 204 K HA 0.018 4.346 4.320 0.015 0.000 0.278 204 K C -1.463 175.133 176.600 -0.007 0.000 0.981 204 K CA -0.676 55.601 56.287 -0.016 0.000 1.009 204 K CB 0.289 32.785 32.500 -0.007 0.000 0.895 204 K HN 0.240 nan 8.250 nan 0.000 0.493 205 P HA 0.125 nan 4.420 nan 0.000 0.255 205 P C -0.857 176.449 177.300 0.009 0.000 1.301 205 P CA -0.122 62.983 63.100 0.008 0.000 0.817 205 P CB -0.099 31.610 31.700 0.014 0.000 1.259 206 c N 0.576 119.179 118.600 0.004 0.000 4.235 206 c HA -0.113 4.465 4.570 0.015 0.000 0.301 206 c C 1.123 175.225 174.090 0.020 0.000 1.409 206 c CA 0.884 57.218 56.329 0.009 0.000 2.024 206 c CB -2.890 39.624 42.510 0.007 0.000 1.286 206 c HN 0.518 nan 8.230 nan 0.000 0.746 207 D N -0.602 119.814 120.400 0.026 0.000 2.469 207 D HA 0.146 4.795 4.640 0.015 0.000 0.213 207 D C 0.598 176.925 176.300 0.044 0.000 1.135 207 D CA 0.831 54.850 54.000 0.033 0.000 0.834 207 D CB 0.015 40.834 40.800 0.032 0.000 1.009 207 D HN 0.688 nan 8.370 nan 0.000 0.507 208 T N -2.607 111.977 114.554 0.050 0.000 2.949 208 T HA 0.715 5.074 4.350 0.015 0.000 0.287 208 T C -0.225 174.513 174.700 0.062 0.000 1.034 208 T CA -0.938 61.201 62.100 0.066 0.000 1.018 208 T CB 2.437 71.357 68.868 0.087 0.000 1.135 208 T HN 0.081 nan 8.240 nan 0.000 0.532 209 M N 1.016 120.657 119.600 0.069 0.000 2.414 209 M HA 0.428 4.916 4.480 0.015 0.000 0.287 209 M C -1.579 174.760 176.300 0.065 0.000 1.181 209 M CA -0.722 54.615 55.300 0.061 0.000 0.933 209 M CB 2.281 34.909 32.600 0.047 0.000 1.732 209 M HN 0.879 nan 8.290 nan 0.000 0.486 210 K N 3.949 124.388 120.400 0.066 0.000 2.258 210 K HA 0.594 4.923 4.320 0.015 0.000 0.284 210 K C -1.269 175.353 176.600 0.038 0.000 1.051 210 K CA -0.552 55.769 56.287 0.057 0.000 0.923 210 K CB 0.753 33.293 32.500 0.067 0.000 1.046 210 K HN 0.524 nan 8.250 nan 0.000 0.474 211 V N 1.007 120.936 119.914 0.025 0.000 2.769 211 V HA 0.888 5.017 4.120 0.015 0.000 0.312 211 V C 0.275 176.374 176.094 0.007 0.000 1.061 211 V CA 0.071 62.380 62.300 0.015 0.000 0.931 211 V CB 0.746 32.575 31.823 0.010 0.000 1.010 211 V HN 1.102 nan 8.190 nan 0.000 0.433 212 G N 2.071 110.875 108.800 0.006 0.000 2.750 212 G HA2 0.327 4.296 3.960 0.015 0.000 0.228 212 G HA3 0.327 4.296 3.960 0.015 0.000 0.228 212 G C 0.210 175.111 174.900 0.002 0.000 1.367 212 G CA 0.062 45.165 45.100 0.005 0.000 0.871 212 G HN 2.101 nan 8.290 nan 0.000 0.560 213 G N -0.857 107.944 108.800 0.001 0.000 2.552 213 G HA2 0.574 4.543 3.960 0.015 0.000 0.318 213 G HA3 0.574 4.543 3.960 0.015 0.000 0.318 213 G C -0.102 174.785 174.900 -0.021 0.000 1.240 213 G CA -0.236 44.858 45.100 -0.009 0.000 1.002 213 G HN 0.843 nan 8.290 nan 0.000 0.493 214 N N -0.639 118.033 118.700 -0.046 0.000 2.518 214 N HA 0.131 4.880 4.740 0.015 0.000 0.266 214 N C 0.903 176.361 175.510 -0.086 0.000 1.196 214 N CA -0.531 52.465 53.050 -0.088 0.000 0.947 214 N CB 1.577 39.993 38.487 -0.118 0.000 1.098 214 N HN 0.132 nan 8.380 nan 0.000 0.450 215 L N 0.680 121.807 121.223 -0.159 0.000 2.492 215 L HA 0.113 4.462 4.340 0.015 0.000 0.223 215 L C 0.454 177.188 176.870 -0.226 0.000 1.132 215 L CA 0.919 55.667 54.840 -0.153 0.000 0.850 215 L CB -0.709 41.121 42.059 -0.381 0.000 0.966 215 L HN 0.682 nan 8.230 nan 0.000 0.454 216 D N -4.008 116.208 120.400 -0.306 0.000 2.779 216 D HA 0.308 4.957 4.640 0.015 0.000 0.331 216 D C -0.937 175.218 176.300 -0.242 0.000 1.331 216 D CA -0.633 53.199 54.000 -0.281 0.000 0.866 216 D CB 0.977 41.478 40.800 -0.499 0.000 1.409 216 D HN -0.275 nan 8.370 nan 0.000 0.486 217 S N -0.794 114.783 115.700 -0.205 0.000 2.672 217 S HA 0.691 5.170 4.470 0.015 0.000 0.291 217 S C -0.576 173.897 174.600 -0.210 0.000 1.145 217 S CA -0.899 57.184 58.200 -0.195 0.000 1.013 217 S CB 1.442 64.558 63.200 -0.140 0.000 1.017 217 S HN 0.664 nan 8.310 nan 0.000 0.487 218 K N 1.013 121.256 120.400 -0.261 0.000 2.315 218 K HA 0.852 5.181 4.320 0.015 0.000 0.264 218 K C -0.541 175.849 176.600 -0.349 0.000 0.928 218 K CA -1.272 54.850 56.287 -0.274 0.000 0.768 218 K CB 0.766 33.100 32.500 -0.276 0.000 1.477 218 K HN 0.622 nan 8.250 nan 0.000 0.363 219 G N -0.183 108.387 108.800 -0.383 0.000 2.690 219 G HA2 0.558 4.527 3.960 0.015 0.000 0.293 219 G HA3 0.558 4.527 3.960 0.015 0.000 0.293 219 G C -1.985 172.638 174.900 -0.462 0.000 1.399 219 G CA -0.590 44.233 45.100 -0.462 0.000 0.890 219 G HN 0.277 nan 8.290 nan 0.000 0.485 220 Y N -0.093 119.908 120.300 -0.499 0.000 2.308 220 Y HA 0.665 5.224 4.550 0.014 0.000 0.329 220 Y C 0.936 176.548 175.900 -0.480 0.000 1.111 220 Y CA -0.854 56.913 58.100 -0.556 0.000 1.179 220 Y CB 1.965 39.896 38.460 -0.883 0.000 1.201 220 Y HN 0.689 nan 8.280 nan 0.000 0.483 221 G N 2.337 111.209 108.800 0.121 0.000 2.533 221 G HA2 0.623 4.592 3.960 0.015 0.000 0.304 221 G HA3 0.623 4.592 3.960 0.015 0.000 0.304 221 G C -1.227 174.061 174.900 0.647 0.000 1.263 221 G CA -0.976 44.370 45.100 0.409 0.000 0.964 221 G HN 0.572 nan 8.290 nan 0.000 0.479 222 I N 1.515 122.394 120.570 0.516 0.000 2.396 222 I HA 0.379 4.557 4.170 0.015 0.000 0.289 222 I C 0.842 177.043 176.117 0.140 0.000 1.056 222 I CA -0.145 61.316 61.300 0.268 0.000 1.365 222 I CB 1.286 39.364 38.000 0.129 0.000 1.407 222 I HN 0.490 nan 8.210 nan 0.000 0.509 223 A N 5.221 128.028 122.820 -0.023 0.000 2.312 223 A HA 0.838 5.167 4.320 0.015 0.000 0.328 223 A C -0.035 177.409 177.584 -0.233 0.000 1.158 223 A CA -0.380 51.470 52.037 -0.311 0.000 0.821 223 A CB 1.071 19.706 19.000 -0.608 0.000 1.170 223 A HN 0.721 nan 8.150 nan 0.000 0.490 224 T N -0.536 113.859 114.554 -0.264 0.000 2.896 224 T HA 0.736 5.095 4.350 0.015 0.000 0.297 224 T C -3.198 171.364 174.700 -0.229 0.000 1.108 224 T CA -2.082 59.895 62.100 -0.204 0.000 1.004 224 T CB 1.455 70.236 68.868 -0.146 0.000 1.159 224 T HN 0.310 nan 8.240 nan 0.000 0.499 225 P HA 0.140 nan 4.420 nan 0.000 0.267 225 P C -0.180 177.019 177.300 -0.169 0.000 1.200 225 P CA -0.415 62.569 63.100 -0.194 0.000 0.772 225 P CB 0.374 31.981 31.700 -0.154 0.000 0.855 226 K N 2.143 122.440 120.400 -0.172 0.000 2.491 226 K HA 0.069 4.398 4.320 0.015 0.000 0.279 226 K C 1.473 178.016 176.600 -0.096 0.000 1.026 226 K CA 1.501 57.708 56.287 -0.132 0.000 1.070 226 K CB -0.630 31.794 32.500 -0.126 0.000 0.887 226 K HN 0.869 nan 8.250 nan 0.000 0.481 227 G N 2.171 110.924 108.800 -0.077 0.000 2.184 227 G HA2 -0.308 3.661 3.960 0.015 0.000 0.264 227 G HA3 -0.308 3.661 3.960 0.015 0.000 0.264 227 G C 0.293 175.158 174.900 -0.058 0.000 0.975 227 G CA 0.738 45.803 45.100 -0.057 0.000 0.642 227 G HN 0.679 nan 8.290 nan 0.000 0.536 228 S N 0.267 115.923 115.700 -0.074 0.000 2.563 228 S HA 0.417 4.895 4.470 0.015 0.000 0.284 228 S C 2.048 176.614 174.600 -0.058 0.000 1.331 228 S CA 1.002 59.157 58.200 -0.074 0.000 1.047 228 S CB 0.907 64.049 63.200 -0.097 0.000 0.859 228 S HN 1.615 nan 8.310 nan 0.000 0.514 229 S N 5.007 120.675 115.700 -0.053 0.000 2.387 229 S HA -0.053 4.425 4.470 0.015 0.000 0.226 229 S C 1.945 176.524 174.600 -0.036 0.000 1.026 229 S CA 0.826 59.003 58.200 -0.037 0.000 0.972 229 S CB -0.755 62.425 63.200 -0.032 0.000 0.814 229 S HN 0.738 nan 8.310 nan 0.000 0.477 230 L N 1.602 122.787 121.223 -0.063 0.000 2.129 230 L HA -0.099 4.250 4.340 0.015 0.000 0.212 230 L C 2.902 179.754 176.870 -0.029 0.000 1.087 230 L CA 1.263 56.063 54.840 -0.065 0.000 0.757 230 L CB -1.320 40.653 42.059 -0.144 0.000 0.896 230 L HN 0.579 nan 8.230 nan 0.000 0.434 231 G N -0.017 108.761 108.800 -0.038 0.000 2.476 231 G HA2 -0.406 3.563 3.960 0.015 0.000 0.218 231 G HA3 -0.406 3.563 3.960 0.015 0.000 0.218 231 G C 1.308 176.212 174.900 0.006 0.000 1.164 231 G CA 1.291 46.378 45.100 -0.022 0.000 0.768 231 G HN 0.397 nan 8.290 nan 0.000 0.560 232 N N 1.193 119.897 118.700 0.006 0.000 2.025 232 N HA -0.047 4.702 4.740 0.015 0.000 0.194 232 N C 2.451 177.980 175.510 0.031 0.000 1.044 232 N CA 2.141 55.202 53.050 0.018 0.000 0.851 232 N CB -0.579 37.916 38.487 0.014 0.000 1.036 232 N HN 0.268 nan 8.380 nan 0.000 0.422 233 A N -0.013 122.831 122.820 0.041 0.000 1.908 233 A HA -0.097 4.232 4.320 0.015 0.000 0.218 233 A C 2.493 180.119 177.584 0.071 0.000 1.181 233 A CA 1.837 53.911 52.037 0.063 0.000 0.627 233 A CB -1.009 18.044 19.000 0.089 0.000 0.818 233 A HN 0.206 nan 8.150 nan 0.000 0.445 234 V N 0.819 120.777 119.914 0.074 0.000 2.343 234 V HA -0.268 3.860 4.120 0.015 0.000 0.247 234 V C 2.459 178.587 176.094 0.056 0.000 1.051 234 V CA 2.334 64.680 62.300 0.076 0.000 1.036 234 V CB -1.135 30.728 31.823 0.068 0.000 0.654 234 V HN 0.768 nan 8.190 nan 0.000 0.451 235 N N 0.450 119.181 118.700 0.052 0.000 2.069 235 N HA -0.171 4.578 4.740 0.015 0.000 0.191 235 N C 1.679 177.214 175.510 0.041 0.000 1.031 235 N CA 1.795 54.877 53.050 0.054 0.000 0.852 235 N CB -0.339 38.177 38.487 0.048 0.000 1.018 235 N HN 0.446 nan 8.380 nan 0.000 0.423 236 L N -0.350 120.893 121.223 0.033 0.000 2.083 236 L HA -0.093 4.255 4.340 0.015 0.000 0.209 236 L C 2.448 179.319 176.870 0.002 0.000 1.083 236 L CA 1.191 56.044 54.840 0.021 0.000 0.752 236 L CB -0.733 41.342 42.059 0.026 0.000 0.899 236 L HN 0.254 nan 8.230 nan 0.000 0.433 237 A N -0.132 122.689 122.820 0.002 0.000 1.902 237 A HA -0.148 4.181 4.320 0.015 0.000 0.217 237 A C 2.342 179.884 177.584 -0.071 0.000 1.181 237 A CA 1.751 53.756 52.037 -0.052 0.000 0.623 237 A CB -0.779 18.211 19.000 -0.017 0.000 0.818 237 A HN 0.199 nan 8.150 nan 0.000 0.443 238 V N 0.279 120.189 119.914 -0.007 0.000 2.295 238 V HA -0.273 3.855 4.120 0.015 0.000 0.246 238 V C 2.572 178.679 176.094 0.023 0.000 1.049 238 V CA 1.972 64.289 62.300 0.029 0.000 1.024 238 V CB -0.819 31.064 31.823 0.101 0.000 0.648 238 V HN 0.575 nan 8.190 nan 0.000 0.447 239 L N -0.130 121.103 121.223 0.018 0.000 2.042 239 L HA -0.242 4.107 4.340 0.015 0.000 0.210 239 L C 2.593 179.455 176.870 -0.013 0.000 1.076 239 L CA 2.164 57.011 54.840 0.012 0.000 0.749 239 L CB -0.684 41.383 42.059 0.013 0.000 0.893 239 L HN 0.333 nan 8.230 nan 0.000 0.432 240 K N 0.875 121.247 120.400 -0.047 0.000 2.032 240 K HA -0.174 4.155 4.320 0.015 0.000 0.209 240 K C 2.041 178.581 176.600 -0.099 0.000 1.048 240 K CA 1.487 57.725 56.287 -0.081 0.000 0.927 240 K CB -0.243 32.173 32.500 -0.141 0.000 0.712 240 K HN 0.169 nan 8.250 nan 0.000 0.441 241 L N 0.378 121.523 121.223 -0.130 0.000 2.141 241 L HA -0.134 4.215 4.340 0.015 0.000 0.209 241 L C 2.631 179.490 176.870 -0.018 0.000 1.094 241 L CA 1.321 56.099 54.840 -0.103 0.000 0.763 241 L CB -0.600 41.393 42.059 -0.110 0.000 0.908 241 L HN 0.344 nan 8.230 nan 0.000 0.437 242 S N 0.033 115.739 115.700 0.010 0.000 2.356 242 S HA -0.208 4.271 4.470 0.015 0.000 0.223 242 S C 1.845 176.459 174.600 0.023 0.000 1.032 242 S CA 1.536 59.760 58.200 0.040 0.000 1.005 242 S CB -0.040 63.190 63.200 0.050 0.000 0.867 242 S HN 0.439 nan 8.310 nan 0.000 0.449 243 E N 0.064 120.269 120.200 0.008 0.000 2.106 243 E HA -0.092 4.266 4.350 0.015 0.000 0.192 243 E C 2.640 179.245 176.600 0.008 0.000 0.984 243 E CA 1.216 57.621 56.400 0.007 0.000 0.806 243 E CB -0.364 29.337 29.700 0.003 0.000 0.750 243 E HN 0.752 nan 8.360 nan 0.000 0.458 244 Q N 0.204 120.004 119.800 0.000 0.000 2.436 244 Q HA 0.077 4.426 4.340 0.015 0.000 0.209 244 Q C 1.748 177.759 176.000 0.018 0.000 0.965 244 Q CA 1.236 57.044 55.803 0.008 0.000 0.910 244 Q CB -0.460 28.278 28.738 0.001 0.000 0.980 244 Q HN 0.480 nan 8.270 nan 0.000 0.491 245 G N -0.836 107.978 108.800 0.023 0.000 2.175 245 G HA2 -0.278 3.690 3.960 0.015 0.000 0.244 245 G HA3 -0.278 3.690 3.960 0.015 0.000 0.244 245 G C 1.047 175.975 174.900 0.047 0.000 0.982 245 G CA 0.756 45.877 45.100 0.036 0.000 0.641 245 G HN 1.040 nan 8.290 nan 0.000 0.527 246 L N 0.651 121.895 121.223 0.034 0.000 2.127 246 L HA 0.108 4.457 4.340 0.015 0.000 0.211 246 L C 2.686 179.591 176.870 0.057 0.000 1.089 246 L CA 2.479 57.340 54.840 0.034 0.000 0.757 246 L CB -0.222 41.841 42.059 0.006 0.000 0.899 246 L HN 0.436 nan 8.230 nan 0.000 0.434 247 L N -0.919 120.355 121.223 0.084 0.000 2.093 247 L HA -0.176 4.173 4.340 0.015 0.000 0.208 247 L C 2.219 179.222 176.870 0.222 0.000 1.085 247 L CA 1.233 56.175 54.840 0.171 0.000 0.755 247 L CB -0.891 41.297 42.059 0.213 0.000 0.904 247 L HN 0.319 nan 8.230 nan 0.000 0.435 248 D N 0.251 120.741 120.400 0.150 0.000 2.144 248 D HA -0.190 4.459 4.640 0.015 0.000 0.200 248 D C 2.111 178.508 176.300 0.161 0.000 0.978 248 D CA 1.166 55.250 54.000 0.140 0.000 0.833 248 D CB 0.112 40.966 40.800 0.090 0.000 0.961 248 D HN 0.226 nan 8.370 nan 0.000 0.470 249 K N 0.617 121.096 120.400 0.131 0.000 2.026 249 K HA -0.060 4.268 4.320 0.015 0.000 0.208 249 K C 2.351 179.051 176.600 0.167 0.000 1.048 249 K CA 0.596 56.955 56.287 0.119 0.000 0.929 249 K CB -0.084 32.462 32.500 0.076 0.000 0.713 249 K HN 0.044 nan 8.250 nan 0.000 0.439 250 L N 0.596 121.936 121.223 0.195 0.000 2.046 250 L HA -0.218 4.131 4.340 0.015 0.000 0.208 250 L C 2.495 179.730 176.870 0.608 0.000 1.077 250 L CA 1.317 56.339 54.840 0.302 0.000 0.747 250 L CB -0.424 41.630 42.059 -0.009 0.000 0.896 250 L HN 0.183 nan 8.230 nan 0.000 0.432 251 K N 0.592 121.341 120.400 0.583 0.000 2.032 251 K HA -0.172 4.157 4.320 0.015 0.000 0.209 251 K C 1.894 178.776 176.600 0.470 0.000 1.048 251 K CA 1.550 58.128 56.287 0.485 0.000 0.927 251 K CB -0.108 32.482 32.500 0.150 0.000 0.712 251 K HN 0.201 nan 8.250 nan 0.000 0.441 252 N N 0.827 119.741 118.700 0.355 0.000 2.120 252 N HA -0.193 4.556 4.740 0.015 0.000 0.188 252 N C 1.582 177.246 175.510 0.257 0.000 1.024 252 N CA 1.300 54.558 53.050 0.347 0.000 0.852 252 N CB -0.248 38.383 38.487 0.241 0.000 1.003 252 N HN 0.332 nan 8.380 nan 0.000 0.424 253 K N -0.153 120.344 120.400 0.162 0.000 2.063 253 K HA -0.145 4.184 4.320 0.015 0.000 0.208 253 K C 1.514 178.012 176.600 -0.172 0.000 1.048 253 K CA 1.300 57.537 56.287 -0.084 0.000 0.928 253 K CB -0.131 32.222 32.500 -0.245 0.000 0.713 253 K HN 0.215 nan 8.250 nan 0.000 0.442 254 W N -1.152 120.297 121.300 0.249 0.000 2.942 254 W HA 0.100 4.758 4.660 -0.004 0.000 0.263 254 W C 1.886 178.396 176.519 -0.016 0.000 1.296 254 W CA -0.699 56.712 57.345 0.110 0.000 1.504 254 W CB 0.153 29.658 29.460 0.076 0.000 1.096 254 W HN 0.164 nan 8.180 nan 0.000 0.639 255 W N -1.998 119.330 121.300 0.047 0.000 2.678 255 W HA -0.019 4.646 4.660 0.008 0.000 0.282 255 W C 1.434 177.736 176.519 -0.362 0.000 1.137 255 W CA 0.875 58.049 57.345 -0.284 0.000 1.515 255 W CB -0.672 28.256 29.460 -0.887 0.000 1.101 255 W HN -0.123 nan 8.180 nan 0.000 0.564 256 Y N 0.117 120.626 120.300 0.349 0.000 2.559 256 Y HA 0.024 4.582 4.550 0.014 0.000 0.279 256 Y C 1.948 177.912 175.900 0.107 0.000 1.117 256 Y CA 0.171 58.388 58.100 0.196 0.000 1.263 256 Y CB -1.083 37.480 38.460 0.171 0.000 1.230 256 Y HN -0.236 nan 8.280 nan 0.000 0.528 257 D N 0.746 121.269 120.400 0.205 0.000 2.190 257 D HA -0.161 4.488 4.640 0.015 0.000 0.200 257 D C 1.587 177.916 176.300 0.048 0.000 0.992 257 D CA 1.445 55.498 54.000 0.088 0.000 0.854 257 D CB -0.046 40.760 40.800 0.010 0.000 0.936 257 D HN 0.338 nan 8.370 nan 0.000 0.462 258 K N 0.173 120.602 120.400 0.047 0.000 2.314 258 K HA 0.114 4.443 4.320 0.015 0.000 0.198 258 K C 1.186 177.796 176.600 0.017 0.000 1.045 258 K CA 0.139 56.437 56.287 0.019 0.000 0.988 258 K CB 0.116 32.638 32.500 0.036 0.000 0.783 258 K HN 0.034 nan 8.250 nan 0.000 0.484 259 G N 2.213 111.041 108.800 0.046 0.000 2.228 259 G HA2 -0.213 3.756 3.960 0.015 0.000 0.242 259 G HA3 -0.213 3.756 3.960 0.015 0.000 0.242 259 G C 0.136 175.042 174.900 0.009 0.000 0.987 259 G CA 0.273 45.395 45.100 0.036 0.000 0.893 259 G HN 0.344 nan 8.290 nan 0.000 0.418 260 E N 0.664 120.853 120.200 -0.019 0.000 2.465 260 E HA 0.067 4.426 4.350 0.015 0.000 0.209 260 E C 0.887 177.485 176.600 -0.004 0.000 0.951 260 E CA -0.161 56.230 56.400 -0.015 0.000 0.997 260 E CB 0.494 30.174 29.700 -0.034 0.000 1.025 260 E HN 0.524 nan 8.360 nan 0.000 0.500 261 c N 0.000 118.600 118.600 0.001 0.000 2.653 261 c HA 0.000 4.579 4.570 0.015 0.000 0.325 261 c CA 0.000 56.335 56.329 0.010 0.000 1.963 261 c CB 0.000 42.515 42.510 0.009 0.000 2.134 261 c HN 0.000 nan 8.230 nan 0.000 0.568