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 1i1q_1_B DATA FIRST_RESID 1 DATA SEQUENCE ADILLLDNID SFTWNLADQL RTNGHNVVIY RNHIPAQTLI DRLATMKNPV DATA SEQUENCE LMLSPGPGVP SEAGCMPELL TRLRGKLPII GICLGHQAIV EAYGGYVGQX DATA SEQUENCE XXILHGKATS IEHDGQAMFA GLANPLPVAR YHSXXXSNVP AGLTINAHFN DATA SEQUENCE GMVMAVRHDA DRVCGFQFHP ESILTTQGAR LLEQTLAWAQ QK 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 0.000 177.642 177.584 0.097 0.000 1.274 1 A CA 0.000 52.122 52.037 0.141 0.000 0.836 1 A CB 0.000 19.004 19.000 0.006 0.000 0.831 2 D N 1.134 121.560 120.400 0.043 0.000 2.280 2 D HA 0.590 5.230 4.640 0.000 0.000 0.243 2 D C -0.364 175.940 176.300 0.006 0.000 1.129 2 D CA 0.535 54.555 54.000 0.032 0.000 0.848 2 D CB 0.821 41.637 40.800 0.026 0.000 1.107 2 D HN 0.453 nan 8.370 nan 0.000 0.471 3 I N 2.289 122.861 120.570 0.003 0.000 2.465 3 I HA 0.299 4.469 4.170 0.000 0.000 0.291 3 I C -0.709 175.406 176.117 -0.004 0.000 1.014 3 I CA -1.019 60.270 61.300 -0.018 0.000 1.093 3 I CB 1.982 39.952 38.000 -0.049 0.000 1.267 3 I HN 0.155 nan 8.210 nan 0.000 0.431 4 L N 7.048 128.273 121.223 0.004 0.000 2.276 4 L HA 0.475 4.815 4.340 0.000 0.000 0.286 4 L C -1.134 175.738 176.870 0.004 0.000 1.024 4 L CA -0.799 54.060 54.840 0.032 0.000 0.826 4 L CB 1.152 43.247 42.059 0.060 0.000 1.211 4 L HN 0.488 nan 8.230 nan 0.000 0.422 5 L N 6.139 127.346 121.223 -0.028 0.000 2.257 5 L HA 0.380 4.720 4.340 0.000 0.000 0.290 5 L C -0.819 176.024 176.870 -0.046 0.000 1.044 5 L CA -0.197 54.604 54.840 -0.064 0.000 0.810 5 L CB 1.351 43.325 42.059 -0.140 0.000 1.193 5 L HN 0.610 nan 8.230 nan 0.000 0.425 6 L N 5.347 126.557 121.223 -0.021 0.000 2.295 6 L HA 0.332 4.672 4.340 0.000 0.000 0.288 6 L C -0.396 176.460 176.870 -0.023 0.000 1.079 6 L CA 0.132 54.973 54.840 0.001 0.000 0.830 6 L CB 0.303 42.364 42.059 0.004 0.000 1.200 6 L HN 0.644 nan 8.230 nan 0.000 0.438 7 D N 3.527 123.913 120.400 -0.024 0.000 2.339 7 D HA 0.050 4.690 4.640 0.000 0.000 0.256 7 D C -0.033 176.276 176.300 0.015 0.000 1.214 7 D CA 0.190 54.170 54.000 -0.034 0.000 0.877 7 D CB 0.527 41.303 40.800 -0.040 0.000 1.111 7 D HN 0.451 nan 8.370 nan 0.000 0.478 8 N N 4.818 123.522 118.700 0.006 0.000 2.455 8 N HA 0.121 4.861 4.740 0.000 0.000 0.258 8 N C 0.021 175.541 175.510 0.016 0.000 1.158 8 N CA -0.177 52.884 53.050 0.018 0.000 0.893 8 N CB -0.156 38.338 38.487 0.011 0.000 1.173 8 N HN 0.583 nan 8.380 nan 0.000 0.503 9 I N -0.058 120.528 120.570 0.028 0.000 6.835 9 I HA -0.336 3.834 4.170 0.000 0.000 0.126 9 I C -0.274 175.833 176.117 -0.016 0.000 1.824 9 I CA 0.495 61.809 61.300 0.023 0.000 2.065 9 I CB -1.359 36.653 38.000 0.021 0.000 3.539 9 I HN 0.198 nan 8.210 nan 0.000 0.178 10 D N 0.298 120.682 120.400 -0.026 0.000 2.423 10 D HA 0.546 5.186 4.640 0.000 0.000 0.235 10 D C 0.501 176.740 176.300 -0.103 0.000 1.011 10 D CA -0.515 53.424 54.000 -0.102 0.000 0.963 10 D CB 1.678 42.422 40.800 -0.092 0.000 1.349 10 D HN 0.051 nan 8.370 nan 0.000 0.508 11 S N 0.776 116.299 115.700 -0.294 0.000 2.583 11 S HA 0.261 4.731 4.470 0.000 0.000 0.239 11 S C 0.201 174.765 174.600 -0.060 0.000 0.966 11 S CA -0.384 57.687 58.200 -0.215 0.000 0.973 11 S CB -0.228 62.784 63.200 -0.312 0.000 0.794 11 S HN 0.429 nan 8.310 nan 0.000 0.463 12 F N -0.286 119.659 119.950 -0.008 0.000 2.798 12 F HA 0.108 4.635 4.527 0.000 0.000 0.328 12 F C 1.924 177.727 175.800 0.005 0.000 1.098 12 F CA -0.401 57.586 58.000 -0.022 0.000 1.172 12 F CB 0.350 39.281 39.000 -0.115 0.000 1.072 12 F HN 0.057 nan 8.300 nan 0.000 0.555 13 T N -0.051 114.587 114.554 0.141 0.000 2.746 13 T HA -0.215 4.135 4.350 0.000 0.000 0.267 13 T C 1.309 175.886 174.700 -0.205 0.000 1.039 13 T CA 1.789 63.842 62.100 -0.080 0.000 1.142 13 T CB -0.278 68.452 68.868 -0.230 0.000 0.866 13 T HN 0.377 nan 8.240 nan 0.000 0.444 14 W N 1.833 123.171 121.300 0.063 0.000 2.584 14 W HA 0.134 4.794 4.660 -0.000 0.000 0.264 14 W C 2.179 178.723 176.519 0.043 0.000 1.264 14 W CA -0.280 57.091 57.345 0.043 0.000 1.306 14 W CB -0.506 28.973 29.460 0.032 0.000 1.110 14 W HN 0.169 nan 8.180 nan 0.000 0.606 15 N N 0.462 119.286 118.700 0.207 0.000 2.188 15 N HA -0.107 4.633 4.740 0.000 0.000 0.184 15 N C 1.686 177.236 175.510 0.066 0.000 1.018 15 N CA 1.182 54.302 53.050 0.117 0.000 0.858 15 N CB -0.672 37.851 38.487 0.060 0.000 0.989 15 N HN 0.231 nan 8.380 nan 0.000 0.426 16 L N 0.504 121.751 121.223 0.039 0.000 2.027 16 L HA -0.058 4.282 4.340 0.000 0.000 0.206 16 L C 2.400 179.266 176.870 -0.007 0.000 1.074 16 L CA 0.993 55.836 54.840 0.003 0.000 0.745 16 L CB -0.457 41.589 42.059 -0.022 0.000 0.898 16 L HN 0.085 nan 8.230 nan 0.000 0.433 17 A N -0.094 122.701 122.820 -0.042 0.000 1.908 17 A HA -0.312 4.008 4.320 0.000 0.000 0.218 17 A C 1.933 179.556 177.584 0.064 0.000 1.181 17 A CA 2.287 54.304 52.037 -0.034 0.000 0.627 17 A CB -0.695 18.227 19.000 -0.129 0.000 0.818 17 A HN 0.463 nan 8.150 nan 0.000 0.445 18 D N -1.002 119.462 120.400 0.107 0.000 2.097 18 D HA -0.171 4.469 4.640 0.000 0.000 0.195 18 D C 2.155 178.497 176.300 0.070 0.000 0.989 18 D CA 1.611 55.673 54.000 0.103 0.000 0.827 18 D CB -0.186 40.679 40.800 0.108 0.000 0.966 18 D HN 0.570 nan 8.370 nan 0.000 0.456 19 Q N -0.542 119.293 119.800 0.057 0.000 2.096 19 Q HA -0.140 4.200 4.340 0.000 0.000 0.204 19 Q C 2.400 178.446 176.000 0.077 0.000 0.982 19 Q CA 1.049 56.882 55.803 0.049 0.000 0.850 19 Q CB -0.048 28.710 28.738 0.033 0.000 0.901 19 Q HN 0.415 nan 8.270 nan 0.000 0.422 20 L N -0.350 120.928 121.223 0.092 0.000 2.044 20 L HA -0.138 4.202 4.340 0.000 0.000 0.205 20 L C 2.426 179.395 176.870 0.165 0.000 1.075 20 L CA 1.065 56.010 54.840 0.174 0.000 0.747 20 L CB -0.345 41.778 42.059 0.106 0.000 0.903 20 L HN 0.100 nan 8.230 nan 0.000 0.435 21 R N -0.526 120.034 120.500 0.099 0.000 2.120 21 R HA -0.107 4.233 4.340 0.000 0.000 0.234 21 R C 2.237 178.555 176.300 0.031 0.000 1.123 21 R CA 1.656 57.798 56.100 0.069 0.000 0.975 21 R CB -0.524 29.820 30.300 0.072 0.000 0.866 21 R HN 0.318 nan 8.270 nan 0.000 0.446 22 T N 1.029 115.603 114.554 0.033 0.000 2.867 22 T HA -0.049 4.301 4.350 0.000 0.000 0.268 22 T C 1.189 175.874 174.700 -0.024 0.000 1.057 22 T CA 0.990 63.096 62.100 0.010 0.000 1.136 22 T CB -0.120 68.760 68.868 0.019 0.000 0.874 22 T HN 0.219 nan 8.240 nan 0.000 0.466 23 N N 0.489 119.165 118.700 -0.040 0.000 2.362 23 N HA 0.168 4.908 4.740 0.000 0.000 0.204 23 N C 1.397 176.716 175.510 -0.319 0.000 1.166 23 N CA 0.580 53.547 53.050 -0.138 0.000 0.831 23 N CB 0.416 38.850 38.487 -0.087 0.000 1.008 23 N HN 0.550 nan 8.380 nan 0.000 0.472 24 G N 0.426 109.108 108.800 -0.198 0.000 2.179 24 G HA2 -0.246 3.714 3.960 0.000 0.000 0.260 24 G HA3 -0.246 3.714 3.960 0.000 0.000 0.260 24 G C 0.045 174.838 174.900 -0.179 0.000 0.977 24 G CA -0.033 44.957 45.100 -0.185 0.000 0.641 24 G HN 0.452 nan 8.290 nan 0.000 0.533 25 H N 0.456 119.533 119.070 0.011 0.000 2.690 25 H HA 0.349 4.905 4.556 0.000 0.000 0.365 25 H C 0.350 175.683 175.328 0.009 0.000 1.142 25 H CA -0.020 56.034 56.048 0.010 0.000 1.417 25 H CB 0.547 30.315 29.762 0.009 0.000 1.446 25 H HN 0.204 nan 8.280 nan 0.000 0.599 26 N N 0.993 119.781 118.700 0.146 0.000 2.419 26 N HA 0.253 4.993 4.740 0.000 0.000 0.264 26 N C -0.978 174.568 175.510 0.060 0.000 1.031 26 N CA -0.289 52.808 53.050 0.078 0.000 0.951 26 N CB 1.177 39.698 38.487 0.058 0.000 1.101 26 N HN 0.195 nan 8.380 nan 0.000 0.488 27 V N 2.100 122.036 119.914 0.037 0.000 2.735 27 V HA 0.572 4.692 4.120 0.000 0.000 0.310 27 V C -0.468 175.610 176.094 -0.026 0.000 1.061 27 V CA -0.831 61.469 62.300 -0.000 0.000 0.913 27 V CB 2.100 33.913 31.823 -0.017 0.000 1.005 27 V HN 0.247 nan 8.190 nan 0.000 0.428 28 V N 5.124 125.007 119.914 -0.051 0.000 2.577 28 V HA 0.553 4.673 4.120 0.000 0.000 0.303 28 V C -0.836 175.157 176.094 -0.170 0.000 1.042 28 V CA -0.417 61.820 62.300 -0.105 0.000 0.872 28 V CB 1.779 33.579 31.823 -0.038 0.000 0.998 28 V HN 0.702 nan 8.190 nan 0.000 0.423 29 I N 5.310 125.711 120.570 -0.282 0.000 2.354 29 I HA 0.548 4.718 4.170 0.000 0.000 0.292 29 I C -0.854 175.057 176.117 -0.343 0.000 0.989 29 I CA -0.314 60.818 61.300 -0.281 0.000 1.188 29 I CB 1.254 39.016 38.000 -0.397 0.000 1.342 29 I HN 0.430 nan 8.210 nan 0.000 0.457 30 Y N 4.943 125.212 120.300 -0.052 0.000 2.425 30 Y HA 0.566 5.116 4.550 0.000 0.000 0.344 30 Y C 0.360 176.243 175.900 -0.030 0.000 0.969 30 Y CA -0.943 57.137 58.100 -0.034 0.000 1.052 30 Y CB 1.532 39.956 38.460 -0.061 0.000 1.215 30 Y HN 0.353 nan 8.280 nan 0.000 0.451 31 R N 1.498 122.107 120.500 0.182 0.000 2.679 31 R HA 0.061 4.401 4.340 0.000 0.000 0.269 31 R C 0.752 177.099 176.300 0.077 0.000 1.076 31 R CA -0.095 56.109 56.100 0.173 0.000 1.160 31 R CB 0.328 30.860 30.300 0.386 0.000 1.054 31 R HN 0.987 nan 8.270 nan 0.000 0.507 32 N N 1.266 120.024 118.700 0.096 0.000 2.421 32 N HA -0.083 4.657 4.740 0.000 0.000 0.201 32 N C 0.746 176.282 175.510 0.043 0.000 1.198 32 N CA 0.024 53.097 53.050 0.038 0.000 0.838 32 N CB -0.022 38.489 38.487 0.040 0.000 1.011 32 N HN 0.616 nan 8.380 nan 0.000 0.463 33 H N -0.515 118.571 119.070 0.026 0.000 2.622 33 H HA 0.219 4.775 4.556 -0.000 0.000 0.269 33 H C 0.376 175.709 175.328 0.008 0.000 0.977 33 H CA -0.623 55.435 56.048 0.016 0.000 1.179 33 H CB 0.186 29.962 29.762 0.023 0.000 1.458 33 H HN 0.089 nan 8.280 nan 0.000 0.531 34 I N 3.315 123.561 120.570 -0.541 0.000 2.752 34 I HA 0.007 4.177 4.170 0.000 0.000 0.287 34 I C -1.004 174.995 176.117 -0.196 0.000 1.188 34 I CA -1.929 59.133 61.300 -0.397 0.000 1.427 34 I CB 0.568 38.346 38.000 -0.371 0.000 1.365 34 I HN -0.002 nan 8.210 nan 0.000 0.585 35 P HA -0.286 nan 4.420 nan 0.000 0.219 35 P C 0.789 178.032 177.300 -0.095 0.000 1.161 35 P CA 3.226 66.271 63.100 -0.092 0.000 0.909 35 P CB 0.380 32.030 31.700 -0.083 0.000 0.793 36 A N -4.096 118.648 122.820 -0.127 0.000 2.422 36 A HA -0.217 4.103 4.320 0.000 0.000 0.200 36 A C 1.861 179.378 177.584 -0.112 0.000 0.662 36 A CA 0.944 52.913 52.037 -0.114 0.000 1.676 36 A CB -2.212 16.741 19.000 -0.077 0.000 1.170 36 A HN 0.242 nan 8.150 nan 0.000 0.660 37 Q N 1.071 120.816 119.800 -0.091 0.000 2.170 37 Q HA -0.061 4.279 4.340 0.000 0.000 0.203 37 Q C 1.780 177.720 176.000 -0.101 0.000 0.976 37 Q CA 3.104 58.859 55.803 -0.080 0.000 0.858 37 Q CB -0.753 27.948 28.738 -0.061 0.000 0.907 37 Q HN 0.780 nan 8.270 nan 0.000 0.433 38 T N 0.730 115.206 114.554 -0.130 0.000 2.746 38 T HA -0.092 4.258 4.350 0.000 0.000 0.267 38 T C 1.623 176.185 174.700 -0.230 0.000 1.039 38 T CA 1.395 63.394 62.100 -0.167 0.000 1.142 38 T CB -0.183 68.564 68.868 -0.201 0.000 0.866 38 T HN 0.246 nan 8.240 nan 0.000 0.444 39 L N 0.188 121.255 121.223 -0.259 0.000 2.027 39 L HA 0.027 4.367 4.340 0.000 0.000 0.206 39 L C 2.496 179.277 176.870 -0.149 0.000 1.074 39 L CA 1.139 55.814 54.840 -0.274 0.000 0.745 39 L CB -0.586 41.332 42.059 -0.236 0.000 0.898 39 L HN 0.244 nan 8.230 nan 0.000 0.433 40 I N 0.037 120.540 120.570 -0.112 0.000 2.208 40 I HA -0.308 3.862 4.170 0.000 0.000 0.245 40 I C 2.120 178.199 176.117 -0.063 0.000 1.097 40 I CA 1.266 62.521 61.300 -0.074 0.000 1.363 40 I CB -0.450 37.512 38.000 -0.064 0.000 1.051 40 I HN 0.314 nan 8.210 nan 0.000 0.413 41 D N 0.458 120.816 120.400 -0.071 0.000 2.144 41 D HA -0.200 4.440 4.640 0.000 0.000 0.199 41 D C 2.191 178.465 176.300 -0.044 0.000 0.984 41 D CA 1.095 55.063 54.000 -0.053 0.000 0.834 41 D CB -0.192 40.575 40.800 -0.055 0.000 0.955 41 D HN 0.187 nan 8.370 nan 0.000 0.465 42 R N 0.923 121.385 120.500 -0.064 0.000 2.066 42 R HA -0.025 4.315 4.340 0.000 0.000 0.232 42 R C 2.438 178.735 176.300 -0.005 0.000 1.131 42 R CA 0.852 56.935 56.100 -0.029 0.000 0.955 42 R CB -0.780 29.484 30.300 -0.061 0.000 0.851 42 R HN 0.129 nan 8.270 nan 0.000 0.432 43 L N 0.006 121.216 121.223 -0.021 0.000 1.989 43 L HA -0.126 4.214 4.340 0.000 0.000 0.211 43 L C 2.299 179.163 176.870 -0.011 0.000 1.071 43 L CA 1.512 56.345 54.840 -0.011 0.000 0.749 43 L CB -0.669 41.376 42.059 -0.023 0.000 0.890 43 L HN 0.357 nan 8.230 nan 0.000 0.431 44 A N -1.224 121.585 122.820 -0.019 0.000 2.272 44 A HA -0.130 4.190 4.320 0.000 0.000 0.213 44 A C 1.916 179.495 177.584 -0.009 0.000 1.183 44 A CA 1.771 53.799 52.037 -0.016 0.000 0.719 44 A CB -0.639 18.348 19.000 -0.021 0.000 0.771 44 A HN 0.453 nan 8.150 nan 0.000 0.484 45 T N -0.429 114.124 114.554 -0.003 0.000 3.054 45 T HA 0.333 4.683 4.350 0.000 0.000 0.255 45 T C 0.463 175.170 174.700 0.010 0.000 1.035 45 T CA 0.019 62.122 62.100 0.005 0.000 0.941 45 T CB -0.100 68.774 68.868 0.010 0.000 1.026 45 T HN 0.406 nan 8.240 nan 0.000 0.533 46 M N 0.856 120.462 119.600 0.010 0.000 2.367 46 M HA 0.418 4.898 4.480 0.000 0.000 0.339 46 M C 1.043 177.347 176.300 0.007 0.000 1.177 46 M CA -0.587 54.721 55.300 0.013 0.000 1.068 46 M CB 1.997 34.607 32.600 0.017 0.000 1.602 46 M HN -0.188 nan 8.290 nan 0.000 0.457 47 K N 1.063 121.469 120.400 0.009 0.000 2.007 47 K HA 0.008 4.328 4.320 0.000 0.000 0.206 47 K C 0.163 176.765 176.600 0.002 0.000 1.047 47 K CA 1.046 57.336 56.287 0.005 0.000 0.937 47 K CB 0.096 32.601 32.500 0.009 0.000 0.718 47 K HN 0.601 nan 8.250 nan 0.000 0.438 48 N N 1.919 120.623 118.700 0.007 0.000 3.112 48 N HA 0.216 4.956 4.740 0.000 0.000 0.270 48 N C -2.820 172.688 175.510 -0.004 0.000 1.385 48 N CA -1.251 51.800 53.050 0.002 0.000 0.986 48 N CB 1.129 39.624 38.487 0.013 0.000 1.261 48 N HN -0.021 nan 8.380 nan 0.000 0.495 49 P HA 0.053 nan 4.420 nan 0.000 0.267 49 P C -0.457 176.831 177.300 -0.020 0.000 1.209 49 P CA 0.186 63.279 63.100 -0.011 0.000 0.763 49 P CB 0.842 32.534 31.700 -0.014 0.000 0.816 50 V N 5.064 124.966 119.914 -0.020 0.000 2.668 50 V HA 0.271 4.391 4.120 0.000 0.000 0.304 50 V C -0.539 175.544 176.094 -0.018 0.000 1.071 50 V CA -0.705 61.581 62.300 -0.025 0.000 0.894 50 V CB 2.119 33.918 31.823 -0.040 0.000 1.008 50 V HN 0.298 nan 8.190 nan 0.000 0.425 51 L N 5.636 126.851 121.223 -0.013 0.000 2.272 51 L HA 0.708 5.048 4.340 0.000 0.000 0.289 51 L C -0.406 176.460 176.870 -0.007 0.000 1.032 51 L CA 0.094 54.929 54.840 -0.009 0.000 0.810 51 L CB 1.147 43.201 42.059 -0.009 0.000 1.205 51 L HN 0.810 nan 8.230 nan 0.000 0.422 52 M N 5.910 125.502 119.600 -0.013 0.000 2.311 52 M HA 0.501 4.981 4.480 0.000 0.000 0.325 52 M C -1.669 174.622 176.300 -0.014 0.000 1.061 52 M CA -0.579 54.712 55.300 -0.013 0.000 0.957 52 M CB 1.316 33.901 32.600 -0.025 0.000 1.646 52 M HN 0.535 nan 8.290 nan 0.000 0.434 53 L N 4.345 125.564 121.223 -0.007 0.000 2.277 53 L HA 0.410 4.750 4.340 0.000 0.000 0.284 53 L C 0.370 177.239 176.870 -0.002 0.000 1.028 53 L CA -0.679 54.158 54.840 -0.005 0.000 0.835 53 L CB 1.255 43.314 42.059 0.000 0.000 1.215 53 L HN 0.797 nan 8.230 nan 0.000 0.425 54 S N 4.003 119.698 115.700 -0.009 0.000 2.589 54 S HA 0.451 4.921 4.470 0.000 0.000 0.265 54 S C -2.344 172.269 174.600 0.022 0.000 1.342 54 S CA -0.849 57.350 58.200 -0.000 0.000 1.005 54 S CB 0.966 64.151 63.200 -0.025 0.000 0.909 54 S HN 0.282 nan 8.310 nan 0.000 0.555 55 P HA 0.632 nan 4.420 nan 0.000 0.277 55 P C 0.041 177.366 177.300 0.043 0.000 1.276 55 P CA -0.087 63.062 63.100 0.082 0.000 0.788 55 P CB 0.346 32.181 31.700 0.225 0.000 1.114 56 G N -1.248 107.572 108.800 0.034 0.000 2.325 56 G HA2 0.379 4.339 3.960 0.000 0.000 0.297 56 G HA3 0.379 4.339 3.960 0.000 0.000 0.297 56 G C -3.270 171.628 174.900 -0.002 0.000 1.448 56 G CA -0.724 44.372 45.100 -0.007 0.000 0.838 56 G HN 0.376 nan 8.290 nan 0.000 0.579 57 P HA 0.667 nan 4.420 nan 0.000 0.278 57 P C 0.738 178.043 177.300 0.008 0.000 1.258 57 P CA 0.986 64.084 63.100 -0.005 0.000 0.811 57 P CB 1.592 33.281 31.700 -0.019 0.000 1.063 58 G N -0.728 108.082 108.800 0.016 0.000 2.627 58 G HA2 -0.080 3.880 3.960 0.000 0.000 0.214 58 G HA3 -0.080 3.880 3.960 0.000 0.000 0.214 58 G C -1.276 173.631 174.900 0.011 0.000 1.331 58 G CA -0.412 44.696 45.100 0.014 0.000 0.891 58 G HN 0.535 nan 8.290 nan 0.000 0.539 59 V N 1.736 121.651 119.914 0.003 0.000 2.581 59 V HA 0.470 4.590 4.120 0.000 0.000 0.303 59 V C -0.922 175.166 176.094 -0.010 0.000 1.041 59 V CA -0.523 61.771 62.300 -0.010 0.000 0.907 59 V CB 2.038 33.851 31.823 -0.017 0.000 0.994 59 V HN 0.598 nan 8.190 nan 0.000 0.442 60 P HA -0.200 nan 4.420 nan 0.000 0.217 60 P C 1.792 179.084 177.300 -0.014 0.000 1.151 60 P CA 1.937 65.027 63.100 -0.016 0.000 0.849 60 P CB 0.143 31.827 31.700 -0.027 0.000 0.787 61 S N -0.064 115.626 115.700 -0.016 0.000 2.399 61 S HA -0.190 4.280 4.470 0.000 0.000 0.231 61 S C 1.098 175.696 174.600 -0.005 0.000 1.022 61 S CA 0.999 59.192 58.200 -0.011 0.000 0.983 61 S CB -1.104 62.090 63.200 -0.010 0.000 0.803 61 S HN 0.423 nan 8.310 nan 0.000 0.480 62 E N 0.790 120.989 120.200 -0.002 0.000 3.012 62 E HA 0.635 4.985 4.350 0.000 0.000 0.228 62 E C -0.325 176.279 176.600 0.007 0.000 1.184 62 E CA -0.369 56.033 56.400 0.004 0.000 1.407 62 E CB 0.630 30.334 29.700 0.006 0.000 1.438 62 E HN 0.414 nan 8.360 nan 0.000 0.435 63 A N 1.670 124.493 122.820 0.006 0.000 3.105 63 A HA 0.635 4.955 4.320 0.000 0.000 0.297 63 A C 0.980 178.572 177.584 0.013 0.000 0.977 63 A CA -0.113 51.930 52.037 0.011 0.000 1.020 63 A CB -0.105 18.898 19.000 0.006 0.000 1.098 63 A HN 0.624 nan 8.150 nan 0.000 0.497 64 G N -0.006 108.806 108.800 0.019 0.000 2.596 64 G HA2 -0.428 3.532 3.960 0.000 0.000 0.295 64 G HA3 -0.428 3.532 3.960 0.000 0.000 0.295 64 G C 1.422 176.323 174.900 0.001 0.000 1.240 64 G CA 0.976 46.089 45.100 0.021 0.000 0.985 64 G HN 1.938 nan 8.290 nan 0.000 0.555 65 C N 0.066 119.359 119.300 -0.012 0.000 2.576 65 C HA 0.609 5.069 4.460 0.000 0.000 0.267 65 C C 2.571 177.544 174.990 -0.028 0.000 1.364 65 C CA 1.256 60.257 59.018 -0.028 0.000 1.723 65 C CB -1.608 26.101 27.740 -0.051 0.000 1.778 65 C HN 0.716 nan 8.230 nan 0.000 0.572 66 M N 2.467 122.056 119.600 -0.018 0.000 2.065 66 M HA -0.031 4.449 4.480 0.000 0.000 0.259 66 M C -0.652 175.635 176.300 -0.021 0.000 1.071 66 M CA 2.447 57.737 55.300 -0.017 0.000 1.109 66 M CB -1.076 31.518 32.600 -0.009 0.000 1.313 66 M HN 0.135 nan 8.290 nan 0.000 0.408 67 P HA -0.236 nan 4.420 nan 0.000 0.214 67 P C 0.987 178.269 177.300 -0.031 0.000 1.169 67 P CA 1.805 64.890 63.100 -0.024 0.000 0.908 67 P CB -0.244 31.444 31.700 -0.020 0.000 0.791 68 E N -1.037 119.145 120.200 -0.030 0.000 2.268 68 E HA -0.171 4.179 4.350 0.000 0.000 0.195 68 E C 1.797 178.373 176.600 -0.040 0.000 0.995 68 E CA 0.435 56.813 56.400 -0.035 0.000 0.836 68 E CB -0.437 29.242 29.700 -0.033 0.000 0.763 68 E HN 0.001 nan 8.360 nan 0.000 0.491 69 L N 0.617 121.817 121.223 -0.039 0.000 2.056 69 L HA -0.119 4.221 4.340 0.000 0.000 0.207 69 L C 2.087 178.934 176.870 -0.039 0.000 1.078 69 L CA 1.392 56.208 54.840 -0.041 0.000 0.749 69 L CB -0.256 41.780 42.059 -0.038 0.000 0.901 69 L HN 0.234 nan 8.230 nan 0.000 0.433 70 L N -1.825 119.375 121.223 -0.037 0.000 2.109 70 L HA -0.164 4.176 4.340 0.000 0.000 0.207 70 L C 2.288 179.120 176.870 -0.064 0.000 1.086 70 L CA 1.413 56.229 54.840 -0.041 0.000 0.760 70 L CB -0.981 41.058 42.059 -0.033 0.000 0.910 70 L HN 0.226 nan 8.230 nan 0.000 0.437 71 T N -0.370 114.145 114.554 -0.065 0.000 2.708 71 T HA -0.177 4.173 4.350 0.000 0.000 0.266 71 T C 1.952 176.613 174.700 -0.066 0.000 1.037 71 T CA 1.306 63.362 62.100 -0.073 0.000 1.146 71 T CB -0.160 68.672 68.868 -0.060 0.000 0.865 71 T HN 0.302 nan 8.240 nan 0.000 0.435 72 R N 0.160 120.627 120.500 -0.055 0.000 2.275 72 R HA 0.255 4.595 4.340 0.000 0.000 0.199 72 R C 1.761 178.032 176.300 -0.050 0.000 0.989 72 R CA 0.547 56.617 56.100 -0.050 0.000 1.016 72 R CB -0.005 30.267 30.300 -0.046 0.000 0.918 72 R HN 0.366 nan 8.270 nan 0.000 0.473 73 L N 0.374 121.567 121.223 -0.050 0.000 2.717 73 L HA 0.172 4.512 4.340 0.000 0.000 0.239 73 L C 0.335 177.176 176.870 -0.048 0.000 1.086 73 L CA -0.337 54.476 54.840 -0.045 0.000 0.897 73 L CB 0.229 42.265 42.059 -0.038 0.000 1.214 73 L HN 0.068 nan 8.230 nan 0.000 0.508 74 R N 1.269 121.734 120.500 -0.058 0.000 2.549 74 R HA 0.168 4.508 4.340 0.000 0.000 0.336 74 R C 0.874 177.133 176.300 -0.069 0.000 0.891 74 R CA 0.948 57.011 56.100 -0.063 0.000 1.102 74 R CB -0.421 29.801 30.300 -0.129 0.000 0.899 74 R HN 0.259 nan 8.270 nan 0.000 0.407 75 G N 2.458 111.223 108.800 -0.058 0.000 2.213 75 G HA2 -0.322 3.638 3.960 0.000 0.000 0.226 75 G HA3 -0.322 3.638 3.960 0.000 0.000 0.226 75 G C 0.792 175.654 174.900 -0.063 0.000 0.992 75 G CA 0.328 45.384 45.100 -0.073 0.000 0.632 75 G HN 0.619 nan 8.290 nan 0.000 0.511 76 K N 0.178 120.546 120.400 -0.053 0.000 2.211 76 K HA 0.439 4.759 4.320 0.000 0.000 0.201 76 K C 1.074 177.646 176.600 -0.048 0.000 1.052 76 K CA 1.158 57.417 56.287 -0.048 0.000 0.973 76 K CB -0.012 32.462 32.500 -0.042 0.000 0.766 76 K HN 0.846 nan 8.250 nan 0.000 0.466 77 L N -1.779 119.416 121.223 -0.046 0.000 2.540 77 L HA 0.601 4.941 4.340 0.000 0.000 0.256 77 L C -2.991 173.854 176.870 -0.041 0.000 1.001 77 L CA -2.192 52.621 54.840 -0.045 0.000 0.843 77 L CB 2.055 44.092 42.059 -0.035 0.000 1.436 77 L HN -0.207 nan 8.230 nan 0.000 0.410 78 P HA 0.277 nan 4.420 nan 0.000 0.268 78 P C -0.995 176.309 177.300 0.006 0.000 1.205 78 P CA 0.357 63.441 63.100 -0.027 0.000 0.771 78 P CB 1.068 32.740 31.700 -0.046 0.000 0.858 79 I N 3.669 124.261 120.570 0.037 0.000 2.466 79 I HA 0.404 4.574 4.170 0.000 0.000 0.289 79 I C 0.125 176.268 176.117 0.044 0.000 1.026 79 I CA -0.824 60.497 61.300 0.035 0.000 1.078 79 I CB 1.860 39.883 38.000 0.039 0.000 1.249 79 I HN 0.147 nan 8.210 nan 0.000 0.429 80 I N 5.082 125.665 120.570 0.022 0.000 2.389 80 I HA 0.538 4.708 4.170 0.000 0.000 0.288 80 I C 0.302 176.412 176.117 -0.012 0.000 0.999 80 I CA -0.380 60.919 61.300 -0.003 0.000 1.129 80 I CB 1.961 39.975 38.000 0.023 0.000 1.288 80 I HN 0.627 nan 8.210 nan 0.000 0.444 81 G N 6.929 115.706 108.800 -0.038 0.000 2.452 81 G HA2 0.801 4.761 3.960 0.000 0.000 0.324 81 G HA3 0.801 4.761 3.960 0.000 0.000 0.324 81 G C -0.940 173.960 174.900 0.001 0.000 1.214 81 G CA -0.463 44.632 45.100 -0.009 0.000 0.947 81 G HN 0.473 nan 8.290 nan 0.000 0.478 82 I N 1.485 122.063 120.570 0.013 0.000 2.436 82 I HA 0.285 4.455 4.170 0.000 0.000 0.289 82 I C 0.911 177.007 176.117 -0.036 0.000 1.010 82 I CA -0.454 60.834 61.300 -0.021 0.000 1.098 82 I CB 1.400 39.385 38.000 -0.025 0.000 1.266 82 I HN 0.823 nan 8.210 nan 0.000 0.434 83 C N 3.852 123.106 119.300 -0.076 0.000 1.976 83 C HA -0.340 4.120 4.460 0.000 0.000 0.111 83 C C 2.155 177.188 174.990 0.071 0.000 0.830 83 C CA 1.450 60.451 59.018 -0.027 0.000 0.873 83 C CB -1.544 26.149 27.740 -0.077 0.000 3.215 83 C HN 0.902 nan 8.230 nan 0.000 1.057 84 L N 1.949 123.205 121.223 0.055 0.000 2.129 84 L HA 0.086 4.426 4.340 0.000 0.000 0.212 84 L C 2.248 179.135 176.870 0.028 0.000 1.087 84 L CA 3.309 58.175 54.840 0.042 0.000 0.757 84 L CB -1.060 41.019 42.059 0.033 0.000 0.896 84 L HN 0.808 nan 8.230 nan 0.000 0.434 85 G N -2.178 106.641 108.800 0.031 0.000 2.448 85 G HA2 -0.286 3.674 3.960 0.000 0.000 0.218 85 G HA3 -0.286 3.674 3.960 0.000 0.000 0.218 85 G C 1.633 176.547 174.900 0.024 0.000 1.135 85 G CA 0.703 45.815 45.100 0.020 0.000 0.784 85 G HN 0.654 nan 8.290 nan 0.000 0.543 86 H N 0.299 119.334 119.070 -0.058 0.000 2.428 86 H HA 0.076 4.632 4.556 0.000 0.000 0.296 86 H C 2.273 177.572 175.328 -0.048 0.000 1.062 86 H CA 1.365 57.366 56.048 -0.077 0.000 1.350 86 H CB 0.149 29.849 29.762 -0.103 0.000 1.403 86 H HN 0.418 nan 8.280 nan 0.000 0.533 87 Q N 0.104 119.827 119.800 -0.128 0.000 2.096 87 Q HA 0.020 4.360 4.340 0.000 0.000 0.197 87 Q C 2.603 178.529 176.000 -0.123 0.000 0.964 87 Q CA 0.914 56.618 55.803 -0.165 0.000 0.838 87 Q CB 0.063 28.766 28.738 -0.058 0.000 0.906 87 Q HN 0.481 nan 8.270 nan 0.000 0.444 88 A N 1.132 123.911 122.820 -0.067 0.000 1.908 88 A HA -0.192 4.128 4.320 0.000 0.000 0.218 88 A C 2.024 179.596 177.584 -0.021 0.000 1.181 88 A CA 1.202 53.216 52.037 -0.037 0.000 0.627 88 A CB -0.672 18.317 19.000 -0.019 0.000 0.818 88 A HN 0.312 nan 8.150 nan 0.000 0.445 89 I N -0.603 119.947 120.570 -0.034 0.000 2.286 89 I HA -0.205 3.965 4.170 0.000 0.000 0.248 89 I C 2.332 178.492 176.117 0.073 0.000 1.115 89 I CA 0.976 62.302 61.300 0.044 0.000 1.392 89 I CB -0.323 37.666 38.000 -0.018 0.000 1.065 89 I HN 0.162 nan 8.210 nan 0.000 0.418 90 V N 0.930 120.781 119.914 -0.106 0.000 2.261 90 V HA -0.271 3.849 4.120 0.000 0.000 0.246 90 V C 2.373 178.479 176.094 0.020 0.000 1.047 90 V CA 1.969 64.214 62.300 -0.091 0.000 1.015 90 V CB -0.640 31.057 31.823 -0.212 0.000 0.642 90 V HN 0.438 nan 8.190 nan 0.000 0.446 91 E N 0.382 120.576 120.200 -0.010 0.000 2.110 91 E HA -0.198 4.152 4.350 0.000 0.000 0.193 91 E C 2.299 178.915 176.600 0.026 0.000 0.988 91 E CA 1.249 57.653 56.400 0.007 0.000 0.804 91 E CB -0.372 29.316 29.700 -0.020 0.000 0.745 91 E HN 0.588 nan 8.360 nan 0.000 0.458 92 A N 0.657 123.495 122.820 0.030 0.000 1.978 92 A HA -0.184 4.136 4.320 0.000 0.000 0.220 92 A C 1.397 178.922 177.584 -0.098 0.000 1.170 92 A CA 1.281 53.299 52.037 -0.033 0.000 0.636 92 A CB -0.544 18.434 19.000 -0.037 0.000 0.810 92 A HN 0.285 nan 8.150 nan 0.000 0.448 93 Y N -0.628 119.666 120.300 -0.010 0.000 2.468 93 Y HA 0.392 4.942 4.550 0.000 0.000 0.268 93 Y C 1.310 177.211 175.900 0.002 0.000 1.177 93 Y CA 0.067 58.172 58.100 0.007 0.000 1.265 93 Y CB 0.016 38.485 38.460 0.014 0.000 1.103 93 Y HN 0.432 nan 8.280 nan 0.000 0.522 94 G N 0.486 109.348 108.800 0.102 0.000 2.940 94 G HA2 0.189 4.149 3.960 0.000 0.000 0.273 94 G HA3 0.189 4.149 3.960 0.000 0.000 0.273 94 G C -0.061 174.887 174.900 0.080 0.000 1.030 94 G CA -0.162 44.981 45.100 0.072 0.000 1.066 94 G HN 0.718 nan 8.290 nan 0.000 0.466 95 G N 0.298 109.141 108.800 0.071 0.000 2.673 95 G HA2 0.710 4.670 3.960 0.000 0.000 0.292 95 G HA3 0.710 4.670 3.960 0.000 0.000 0.292 95 G C -1.086 173.876 174.900 0.103 0.000 1.450 95 G CA -0.592 44.555 45.100 0.079 0.000 0.837 95 G HN 1.192 nan 8.290 nan 0.000 0.505 96 Y N 0.139 120.441 120.300 0.003 0.000 2.432 96 Y HA 0.743 5.293 4.550 0.000 0.000 0.322 96 Y C -0.219 175.684 175.900 0.005 0.000 1.246 96 Y CA -0.743 57.360 58.100 0.005 0.000 1.268 96 Y CB 2.050 40.515 38.460 0.009 0.000 1.276 96 Y HN 0.753 nan 8.280 nan 0.000 0.499 97 V N 4.090 123.449 119.914 -0.925 0.000 2.775 97 V HA 0.743 4.863 4.120 0.000 0.000 0.295 97 V C -0.828 174.848 176.094 -0.696 0.000 1.226 97 V CA 0.446 62.422 62.300 -0.540 0.000 0.934 97 V CB 1.149 32.804 31.823 -0.279 0.000 1.056 97 V HN 1.125 nan 8.190 nan 0.000 0.436 98 G N 4.191 112.822 108.800 -0.282 0.000 3.085 98 G HA2 0.489 4.449 3.960 0.000 0.000 0.264 98 G HA3 0.489 4.449 3.960 0.000 0.000 0.264 98 G C -0.850 174.061 174.900 0.017 0.000 1.206 98 G CA -0.183 44.862 45.100 -0.092 0.000 0.809 98 G HN 0.887 nan 8.290 nan 0.000 0.592 104 L N 3.955 125.152 121.223 -0.043 0.000 2.230 104 L HA 0.639 4.979 4.340 0.000 0.000 0.255 104 L C -0.848 176.016 176.870 -0.010 0.000 1.039 104 L CA -0.673 54.088 54.840 -0.131 0.000 0.846 104 L CB 2.302 44.298 42.059 -0.105 0.000 1.419 104 L HN 0.698 nan 8.230 nan 0.000 0.435 105 H N -1.022 117.947 119.070 -0.168 0.000 2.589 105 H HA 0.484 5.040 4.556 -0.000 0.000 0.351 105 H C 0.184 175.304 175.328 -0.348 0.000 1.074 105 H CA -0.323 55.561 56.048 -0.273 0.000 1.203 105 H CB 1.802 31.557 29.762 -0.011 0.000 1.558 105 H HN 0.809 nan 8.280 nan 0.000 0.522 106 G N 2.955 111.381 108.800 -0.623 0.000 2.303 106 G HA2 -0.219 3.741 3.960 0.000 0.000 0.260 106 G HA3 -0.219 3.741 3.960 0.000 0.000 0.260 106 G C -0.494 174.260 174.900 -0.244 0.000 1.106 106 G CA 0.168 45.049 45.100 -0.365 0.000 0.900 106 G HN 0.745 nan 8.290 nan 0.000 0.495 107 K N -1.896 118.321 120.400 -0.305 0.000 2.610 107 K HA 0.802 5.122 4.320 0.000 0.000 0.278 107 K C -0.329 176.155 176.600 -0.192 0.000 0.964 107 K CA -0.623 55.552 56.287 -0.187 0.000 0.859 107 K CB 1.045 33.462 32.500 -0.139 0.000 1.434 107 K HN 1.267 nan 8.250 nan 0.000 0.410 108 A N 0.889 123.621 122.820 -0.147 0.000 2.282 108 A HA 0.829 5.149 4.320 0.000 0.000 0.319 108 A C -0.430 177.043 177.584 -0.184 0.000 1.121 108 A CA -0.320 51.622 52.037 -0.159 0.000 0.836 108 A CB 0.999 19.923 19.000 -0.126 0.000 1.146 108 A HN 0.836 nan 8.150 nan 0.000 0.494 109 T N -1.546 112.851 114.554 -0.261 0.000 2.923 109 T HA 0.581 4.931 4.350 0.000 0.000 0.311 109 T C -0.569 173.931 174.700 -0.333 0.000 1.183 109 T CA -0.581 61.318 62.100 -0.336 0.000 1.020 109 T CB 1.158 69.607 68.868 -0.699 0.000 1.165 109 T HN 0.477 nan 8.240 nan 0.000 0.482 110 S N 2.249 117.843 115.700 -0.177 0.000 2.439 110 S HA 0.532 5.002 4.470 0.000 0.000 0.282 110 S C 0.598 175.166 174.600 -0.053 0.000 1.170 110 S CA -0.878 57.257 58.200 -0.108 0.000 1.054 110 S CB -0.496 62.691 63.200 -0.022 0.000 0.956 110 S HN 0.770 nan 8.310 nan 0.000 0.490 111 I N 0.235 120.724 120.570 -0.134 0.000 2.676 111 I HA 0.625 4.795 4.170 0.000 0.000 0.309 111 I C -0.244 175.823 176.117 -0.083 0.000 0.990 111 I CA -0.892 60.368 61.300 -0.067 0.000 1.168 111 I CB 1.269 39.165 38.000 -0.173 0.000 1.343 111 I HN 0.335 nan 8.210 nan 0.000 0.482 112 E N 4.075 124.164 120.200 -0.184 0.000 2.156 112 E HA 0.347 4.697 4.350 0.000 0.000 0.279 112 E C -1.036 175.451 176.600 -0.188 0.000 0.965 112 E CA -0.606 55.654 56.400 -0.233 0.000 0.789 112 E CB 0.988 30.485 29.700 -0.339 0.000 1.098 112 E HN 0.623 nan 8.360 nan 0.000 0.397 113 H N 0.790 119.684 119.070 -0.293 0.000 2.797 113 H HA 0.222 4.778 4.556 -0.000 0.000 0.362 113 H C -0.242 174.969 175.328 -0.195 0.000 1.183 113 H CA -1.010 54.789 56.048 -0.414 0.000 1.197 113 H CB 1.089 30.222 29.762 -1.048 0.000 1.835 113 H HN 0.490 nan 8.280 nan 0.000 0.567 114 D N -1.187 119.167 120.400 -0.077 0.000 2.349 114 D HA 0.087 4.727 4.640 0.000 0.000 0.224 114 D C 1.488 177.796 176.300 0.013 0.000 1.029 114 D CA 0.542 54.523 54.000 -0.032 0.000 0.879 114 D CB -0.301 40.518 40.800 0.031 0.000 0.906 114 D HN 0.984 nan 8.370 nan 0.000 0.528 115 G N -0.510 108.382 108.800 0.153 0.000 2.155 115 G HA2 -0.337 3.623 3.960 0.000 0.000 0.257 115 G HA3 -0.337 3.623 3.960 0.000 0.000 0.257 115 G C 0.092 175.129 174.900 0.229 0.000 0.983 115 G CA 0.408 45.658 45.100 0.251 0.000 0.676 115 G HN 0.473 nan 8.290 nan 0.000 0.528 116 Q N -1.177 118.758 119.800 0.224 0.000 2.204 116 Q HA 0.809 5.149 4.340 0.000 0.000 0.254 116 Q C 1.027 177.121 176.000 0.156 0.000 0.981 116 Q CA 0.966 56.869 55.803 0.167 0.000 0.897 116 Q CB 1.560 30.374 28.738 0.126 0.000 1.273 116 Q HN 1.730 nan 8.270 nan 0.000 0.464 117 A N 1.339 124.229 122.820 0.116 0.000 5.391 117 A HA -0.324 3.996 4.320 0.000 0.000 0.315 117 A C 1.245 178.822 177.584 -0.011 0.000 1.874 117 A CA 2.225 54.291 52.037 0.048 0.000 0.714 117 A CB -1.947 16.928 19.000 -0.209 0.000 1.335 117 A HN 1.011 nan 8.150 nan 0.000 0.382 118 M N -1.609 117.855 119.600 -0.226 0.000 2.346 118 M HA 0.003 4.483 4.480 0.000 0.000 0.263 118 M C 1.531 177.705 176.300 -0.210 0.000 1.064 118 M CA 2.651 57.820 55.300 -0.218 0.000 1.083 118 M CB -1.430 30.953 32.600 -0.361 0.000 1.399 118 M HN 0.618 nan 8.290 nan 0.000 0.435 119 F N 1.781 121.713 119.950 -0.030 0.000 2.797 119 F HA 0.461 4.988 4.527 -0.000 0.000 0.302 119 F C 1.580 177.404 175.800 0.041 0.000 1.130 119 F CA -0.154 57.813 58.000 -0.055 0.000 1.387 119 F CB -0.591 38.401 39.000 -0.013 0.000 1.107 119 F HN 0.161 nan 8.300 nan 0.000 0.577 120 A N -0.063 122.880 122.820 0.206 0.000 2.488 120 A HA 0.434 4.754 4.320 0.000 0.000 0.249 120 A C 1.532 179.195 177.584 0.131 0.000 1.083 120 A CA 0.703 52.842 52.037 0.171 0.000 0.768 120 A CB -0.644 18.433 19.000 0.128 0.000 1.017 120 A HN 0.862 nan 8.150 nan 0.000 0.496 121 G N 1.214 110.095 108.800 0.134 0.000 2.195 121 G HA2 -0.199 3.761 3.960 0.000 0.000 0.246 121 G HA3 -0.199 3.761 3.960 0.000 0.000 0.246 121 G C 0.124 175.084 174.900 0.100 0.000 0.984 121 G CA 0.335 45.493 45.100 0.097 0.000 0.633 121 G HN 0.786 nan 8.290 nan 0.000 0.525 122 L N 1.142 122.451 121.223 0.143 0.000 2.357 122 L HA 0.701 5.041 4.340 0.000 0.000 0.273 122 L C 1.371 178.350 176.870 0.182 0.000 1.080 122 L CA -0.552 54.357 54.840 0.116 0.000 0.803 122 L CB 1.287 43.373 42.059 0.046 0.000 1.174 122 L HN 0.345 nan 8.230 nan 0.000 0.443 123 A N 2.647 125.533 122.820 0.110 0.000 2.591 123 A HA -0.054 4.266 4.320 0.000 0.000 0.244 123 A C 0.991 178.682 177.584 0.178 0.000 1.031 123 A CA 0.253 52.349 52.037 0.098 0.000 0.767 123 A CB -0.416 18.610 19.000 0.043 0.000 0.942 123 A HN 1.018 nan 8.150 nan 0.000 0.514 124 N N 2.993 121.736 118.700 0.072 0.000 2.019 124 N HA -0.128 4.612 4.740 0.000 0.000 0.198 124 N C -1.668 173.835 175.510 -0.013 0.000 1.065 124 N CA 1.224 54.240 53.050 -0.056 0.000 0.881 124 N CB -1.027 37.406 38.487 -0.089 0.000 1.079 124 N HN 0.563 nan 8.380 nan 0.000 0.460 125 P HA 0.103 nan 4.420 nan 0.000 0.279 125 P C -1.042 176.258 177.300 -0.000 0.000 1.318 125 P CA 0.048 63.137 63.100 -0.018 0.000 0.819 125 P CB 0.538 32.224 31.700 -0.023 0.000 0.927 126 L N 7.809 129.033 121.223 0.003 0.000 2.260 126 L HA 0.431 4.771 4.340 0.000 0.000 0.289 126 L C -2.458 174.306 176.870 -0.178 0.000 1.057 126 L CA -2.418 52.378 54.840 -0.074 0.000 0.811 126 L CB 0.674 42.663 42.059 -0.117 0.000 1.184 126 L HN 0.161 nan 8.230 nan 0.000 0.429 127 P HA 0.162 nan 4.420 nan 0.000 0.270 127 P C -1.251 175.911 177.300 -0.230 0.000 1.242 127 P CA 0.018 63.015 63.100 -0.172 0.000 0.768 127 P CB 0.771 32.404 31.700 -0.112 0.000 0.820 128 V N 0.771 120.511 119.914 -0.291 0.000 3.040 128 V HA 0.901 5.021 4.120 0.000 0.000 0.312 128 V C -0.442 175.561 176.094 -0.152 0.000 1.115 128 V CA -1.724 60.397 62.300 -0.298 0.000 0.998 128 V CB 1.872 33.290 31.823 -0.676 0.000 1.042 128 V HN 0.448 nan 8.190 nan 0.000 0.433 129 A N 2.966 125.784 122.820 -0.005 0.000 2.366 129 A HA 0.798 5.118 4.320 0.000 0.000 0.272 129 A C 0.209 177.899 177.584 0.178 0.000 1.135 129 A CA -0.498 51.575 52.037 0.060 0.000 0.804 129 A CB 0.246 19.347 19.000 0.168 0.000 1.064 129 A HN 0.900 nan 8.150 nan 0.000 0.499 130 R N 1.321 121.809 120.500 -0.019 0.000 2.740 130 R HA 0.621 4.961 4.340 0.000 0.000 0.282 130 R C -0.995 175.161 176.300 -0.240 0.000 0.969 130 R CA -0.375 55.732 56.100 0.011 0.000 0.918 130 R CB 1.511 31.736 30.300 -0.125 0.000 1.175 130 R HN 0.873 nan 8.270 nan 0.000 0.464 131 Y N -0.341 119.935 120.300 -0.041 0.000 3.062 131 Y HA 0.007 4.557 4.550 -0.000 0.000 0.137 131 Y C 0.957 176.668 175.900 -0.314 0.000 0.889 131 Y CA 0.583 58.608 58.100 -0.125 0.000 1.890 131 Y CB -0.561 37.888 38.460 -0.020 0.000 1.291 131 Y HN 0.905 nan 8.280 nan 0.000 0.281 132 H N 1.322 120.532 119.070 0.232 0.000 1.452 132 H HA -0.168 4.388 4.556 0.000 0.000 0.090 132 H C 0.220 175.688 175.328 0.235 0.000 2.886 132 H CA 0.493 56.641 56.048 0.166 0.000 1.901 132 H CB -1.683 28.185 29.762 0.177 0.000 2.257 132 H HN 0.994 nan 8.280 nan 0.000 0.961 138 N N -0.631 118.116 118.700 0.078 0.000 2.643 138 N HA -0.098 4.642 4.740 0.000 0.000 0.267 138 N C -0.820 174.718 175.510 0.047 0.000 1.158 138 N CA 0.678 53.764 53.050 0.059 0.000 0.684 138 N CB -1.590 36.944 38.487 0.077 0.000 0.879 138 N HN 0.854 nan 8.380 nan 0.000 0.553 139 V N 1.724 121.654 119.914 0.026 0.000 2.432 139 V HA 0.307 4.427 4.120 0.000 0.000 0.271 139 V C -0.983 175.113 176.094 0.003 0.000 1.046 139 V CA -0.944 61.361 62.300 0.008 0.000 0.945 139 V CB 0.940 32.757 31.823 -0.010 0.000 0.992 139 V HN 0.272 nan 8.190 nan 0.000 0.471 140 P HA 0.332 nan 4.420 nan 0.000 0.280 140 P C -0.343 176.951 177.300 -0.011 0.000 1.278 140 P CA -0.298 62.813 63.100 0.018 0.000 0.787 140 P CB 0.399 32.134 31.700 0.058 0.000 1.163 141 A N -0.691 122.126 122.820 -0.005 0.000 2.304 141 A HA 0.527 4.847 4.320 0.000 0.000 0.271 141 A C 1.214 178.762 177.584 -0.061 0.000 1.091 141 A CA 0.287 52.306 52.037 -0.030 0.000 0.812 141 A CB -0.539 18.454 19.000 -0.012 0.000 1.056 141 A HN 0.828 nan 8.150 nan 0.000 0.489 142 G N -1.048 107.677 108.800 -0.125 0.000 2.225 142 G HA2 -0.128 3.832 3.960 0.000 0.000 0.254 142 G HA3 -0.128 3.832 3.960 0.000 0.000 0.254 142 G C -0.070 174.514 174.900 -0.525 0.000 0.988 142 G CA 0.510 45.442 45.100 -0.280 0.000 0.625 142 G HN 1.483 nan 8.290 nan 0.000 0.527 143 L N 2.898 123.929 121.223 -0.321 0.000 2.324 143 L HA 0.659 4.999 4.340 0.000 0.000 0.274 143 L C 0.426 177.189 176.870 -0.178 0.000 1.012 143 L CA -0.343 54.298 54.840 -0.331 0.000 0.859 143 L CB 1.179 43.041 42.059 -0.328 0.000 1.224 143 L HN 0.097 nan 8.230 nan 0.000 0.429 144 T N 5.612 120.082 114.554 -0.139 0.000 2.870 144 T HA 0.316 4.666 4.350 0.000 0.000 0.300 144 T C 0.295 174.974 174.700 -0.035 0.000 0.989 144 T CA 0.125 62.187 62.100 -0.063 0.000 1.139 144 T CB 0.263 69.117 68.868 -0.025 0.000 0.920 144 T HN 0.252 nan 8.240 nan 0.000 0.537 145 I N 5.081 125.644 120.570 -0.012 0.000 2.256 145 I HA 0.147 4.317 4.170 0.000 0.000 0.294 145 I C 1.402 177.545 176.117 0.044 0.000 1.127 145 I CA -0.456 60.858 61.300 0.023 0.000 1.247 145 I CB 0.101 38.111 38.000 0.017 0.000 1.460 145 I HN 0.560 nan 8.210 nan 0.000 0.511 146 N N 4.712 123.454 118.700 0.070 0.000 2.383 146 N HA 0.273 5.013 4.740 0.000 0.000 0.192 146 N C -0.064 175.475 175.510 0.047 0.000 1.141 146 N CA 0.058 53.160 53.050 0.087 0.000 0.851 146 N CB 0.564 39.139 38.487 0.147 0.000 0.976 146 N HN 0.445 nan 8.380 nan 0.000 0.465 147 A N 0.145 123.021 122.820 0.093 0.000 2.582 147 A HA 0.547 4.867 4.320 0.000 0.000 0.297 147 A C -1.438 176.277 177.584 0.217 0.000 1.059 147 A CA -0.881 51.199 52.037 0.071 0.000 0.705 147 A CB 1.098 20.079 19.000 -0.033 0.000 1.279 147 A HN 0.565 nan 8.150 nan 0.000 0.404 148 H N -0.449 118.658 119.070 0.063 0.000 2.960 148 H HA 0.797 5.353 4.556 0.000 0.000 0.323 148 H C -2.339 173.107 175.328 0.196 0.000 1.326 148 H CA -1.362 54.755 56.048 0.117 0.000 1.124 148 H CB 1.416 31.217 29.762 0.064 0.000 1.853 148 H HN 1.137 nan 8.280 nan 0.000 0.536 149 F N 2.414 122.325 119.950 -0.065 0.000 2.745 149 F HA 0.294 4.821 4.527 -0.000 0.000 0.343 149 F C 0.159 175.980 175.800 0.035 0.000 1.196 149 F CA -0.450 57.482 58.000 -0.113 0.000 1.021 149 F CB 0.255 39.243 39.000 -0.020 0.000 1.297 149 F HN 0.834 nan 8.300 nan 0.000 0.486 150 N N 3.022 121.478 118.700 -0.406 0.000 3.078 150 N HA -0.241 4.499 4.740 0.000 0.000 0.221 150 N C 1.082 176.597 175.510 0.008 0.000 0.163 150 N CA 2.477 55.347 53.050 -0.300 0.000 3.866 150 N CB -1.409 36.756 38.487 -0.537 0.000 1.005 150 N HN 0.907 nan 8.380 nan 0.000 0.246 151 G N -0.840 107.988 108.800 0.046 0.000 3.601 151 G HA2 0.407 4.367 3.960 0.000 0.000 0.192 151 G HA3 0.407 4.367 3.960 0.000 0.000 0.192 151 G C -0.010 174.956 174.900 0.109 0.000 1.184 151 G CA 0.042 45.188 45.100 0.077 0.000 0.891 151 G HN 0.145 nan 8.290 nan 0.000 0.706 152 M N 1.871 121.565 119.600 0.156 0.000 2.277 152 M HA 0.427 4.907 4.480 0.000 0.000 0.350 152 M C 0.032 176.459 176.300 0.212 0.000 1.180 152 M CA -0.656 54.747 55.300 0.171 0.000 1.103 152 M CB 2.388 35.105 32.600 0.195 0.000 1.577 152 M HN -0.228 nan 8.290 nan 0.000 0.459 153 V N 4.375 124.392 119.914 0.171 0.000 2.572 153 V HA 0.019 4.139 4.120 0.000 0.000 0.291 153 V C 0.879 177.082 176.094 0.182 0.000 1.039 153 V CA 0.252 62.663 62.300 0.186 0.000 1.055 153 V CB 0.841 32.766 31.823 0.170 0.000 0.969 153 V HN 0.904 nan 8.190 nan 0.000 0.482 154 M N 3.121 122.839 119.600 0.197 0.000 2.379 154 M HA 0.461 4.941 4.480 0.000 0.000 0.265 154 M C 0.384 176.758 176.300 0.123 0.000 1.095 154 M CA 0.366 55.786 55.300 0.201 0.000 1.075 154 M CB 0.557 33.357 32.600 0.333 0.000 1.443 154 M HN 0.752 nan 8.290 nan 0.000 0.519 155 A N 0.698 123.608 122.820 0.151 0.000 2.605 155 A HA 0.714 5.034 4.320 0.000 0.000 0.294 155 A C -1.008 176.653 177.584 0.128 0.000 1.062 155 A CA -0.665 51.444 52.037 0.121 0.000 0.682 155 A CB 1.497 20.760 19.000 0.439 0.000 1.278 155 A HN 0.181 nan 8.150 nan 0.000 0.410 156 V N -1.046 118.892 119.914 0.039 0.000 3.087 156 V HA 1.003 5.123 4.120 0.000 0.000 0.306 156 V C -0.866 175.152 176.094 -0.125 0.000 1.187 156 V CA -0.849 61.443 62.300 -0.013 0.000 0.999 156 V CB 1.791 33.605 31.823 -0.015 0.000 1.049 156 V HN 1.649 nan 8.190 nan 0.000 0.431 157 R N 1.080 121.514 120.500 -0.110 0.000 2.707 157 R HA 0.650 4.990 4.340 0.000 0.000 0.272 157 R C -1.579 174.739 176.300 0.030 0.000 1.011 157 R CA -0.787 55.260 56.100 -0.089 0.000 0.893 157 R CB 1.900 32.075 30.300 -0.207 0.000 1.233 157 R HN 1.037 nan 8.270 nan 0.000 0.464 158 H N 1.382 120.483 119.070 0.052 0.000 2.887 158 H HA 0.183 4.739 4.556 -0.000 0.000 0.300 158 H C -0.350 175.103 175.328 0.208 0.000 1.038 158 H CA -0.783 55.298 56.048 0.056 0.000 1.352 158 H CB 1.311 31.036 29.762 -0.061 0.000 1.473 158 H HN 0.742 nan 8.280 nan 0.000 0.503 159 D N 3.643 124.326 120.400 0.470 0.000 2.158 159 D HA -0.188 4.452 4.640 0.000 0.000 0.197 159 D C 1.982 178.390 176.300 0.180 0.000 0.995 159 D CA 1.517 55.731 54.000 0.358 0.000 0.846 159 D CB -0.028 40.935 40.800 0.272 0.000 0.941 159 D HN 0.671 nan 8.370 nan 0.000 0.456 160 A N 0.964 123.947 122.820 0.272 0.000 1.854 160 A HA -0.135 4.185 4.320 0.000 0.000 0.214 160 A C 1.755 179.232 177.584 -0.178 0.000 1.192 160 A CA 1.418 53.475 52.037 0.034 0.000 0.611 160 A CB -0.271 18.806 19.000 0.128 0.000 0.832 160 A HN 0.009 nan 8.150 nan 0.000 0.442 161 D N -0.930 119.193 120.400 -0.462 0.000 2.347 161 D HA -0.003 4.637 4.640 0.000 0.000 0.215 161 D C -0.060 176.153 176.300 -0.145 0.000 0.976 161 D CA 0.280 54.086 54.000 -0.322 0.000 0.884 161 D CB -0.058 40.513 40.800 -0.381 0.000 0.915 161 D HN 0.181 nan 8.370 nan 0.000 0.526 162 R N -0.149 120.285 120.500 -0.110 0.000 3.332 162 R HA -0.133 4.207 4.340 0.000 0.000 0.263 162 R C -0.324 176.025 176.300 0.081 0.000 1.053 162 R CA 0.287 56.274 56.100 -0.187 0.000 0.705 162 R CB -2.742 27.380 30.300 -0.297 0.000 1.166 162 R HN 0.243 nan 8.270 nan 0.000 0.427 163 V N -2.249 117.815 119.914 0.250 0.000 2.864 163 V HA 0.928 5.048 4.120 0.000 0.000 0.314 163 V C 0.412 176.623 176.094 0.195 0.000 1.073 163 V CA -0.485 61.940 62.300 0.209 0.000 0.956 163 V CB 2.910 34.826 31.823 0.155 0.000 1.023 163 V HN 0.581 nan 8.190 nan 0.000 0.435 164 C N 0.852 120.166 119.300 0.024 0.000 3.284 164 C HA 1.018 5.478 4.460 0.000 0.000 0.338 164 C C 0.011 174.808 174.990 -0.322 0.000 1.237 164 C CA 0.164 59.054 59.018 -0.214 0.000 1.276 164 C CB 0.945 28.423 27.740 -0.437 0.000 1.601 164 C HN 1.923 nan 8.230 nan 0.000 0.494 165 G N 0.410 108.963 108.800 -0.413 0.000 2.660 165 G HA2 0.832 4.792 3.960 0.000 0.000 0.294 165 G HA3 0.832 4.792 3.960 0.000 0.000 0.294 165 G C -1.800 172.730 174.900 -0.616 0.000 1.369 165 G CA -0.650 44.266 45.100 -0.307 0.000 0.912 165 G HN 0.743 nan 8.290 nan 0.000 0.479 166 F N -0.496 119.250 119.950 -0.341 0.000 2.540 166 F HA 0.401 4.928 4.527 0.000 0.000 0.317 166 F C 0.868 176.135 175.800 -0.888 0.000 1.104 166 F CA -0.835 56.695 58.000 -0.784 0.000 0.913 166 F CB 3.094 41.416 39.000 -1.130 0.000 1.170 166 F HN 0.465 nan 8.300 nan 0.000 0.450 167 Q N 2.268 121.656 119.800 -0.686 0.000 2.360 167 Q HA 0.186 4.526 4.340 0.000 0.000 0.202 167 Q C -0.826 175.123 176.000 -0.085 0.000 0.915 167 Q CA 0.404 55.983 55.803 -0.375 0.000 0.943 167 Q CB -0.030 28.576 28.738 -0.220 0.000 1.064 167 Q HN 0.507 nan 8.270 nan 0.000 0.511 168 F N -2.300 117.618 119.950 -0.053 0.000 2.594 168 F HA 0.566 5.093 4.527 0.000 0.000 0.335 168 F C -0.217 175.469 175.800 -0.190 0.000 1.058 168 F CA -1.347 56.622 58.000 -0.052 0.000 0.981 168 F CB 0.693 39.689 39.000 -0.006 0.000 1.289 168 F HN -0.173 nan 8.300 nan 0.000 0.490 169 H N 2.097 121.346 119.070 0.298 0.000 2.741 169 H HA 0.212 4.768 4.556 -0.000 0.000 0.282 169 H C -1.945 173.456 175.328 0.122 0.000 1.122 169 H CA -1.525 54.601 56.048 0.131 0.000 1.293 169 H CB 1.222 31.030 29.762 0.077 0.000 1.415 169 H HN 0.433 nan 8.280 nan 0.000 0.472 170 P HA -0.113 nan 4.420 nan 0.000 0.229 170 P C 1.133 178.437 177.300 0.006 0.000 1.160 170 P CA 0.777 63.898 63.100 0.035 0.000 0.777 170 P CB 0.508 32.125 31.700 -0.139 0.000 0.814 171 E N 0.111 120.321 120.200 0.017 0.000 2.478 171 E HA 0.017 4.367 4.350 0.000 0.000 0.194 171 E C 0.599 177.150 176.600 -0.081 0.000 1.045 171 E CA 0.060 56.449 56.400 -0.020 0.000 0.868 171 E CB -0.563 29.138 29.700 0.000 0.000 0.885 171 E HN 0.016 nan 8.360 nan 0.000 0.505 172 S N 0.533 116.179 115.700 -0.090 0.000 2.580 172 S HA 0.180 4.650 4.470 0.000 0.000 0.274 172 S C 1.129 175.677 174.600 -0.088 0.000 1.329 172 S CA -0.600 57.501 58.200 -0.166 0.000 1.036 172 S CB 0.571 63.708 63.200 -0.105 0.000 0.919 172 S HN 0.360 nan 8.310 nan 0.000 0.515 173 I N 4.049 124.563 120.570 -0.095 0.000 2.567 173 I HA -0.102 4.068 4.170 0.000 0.000 0.257 173 I C 1.443 177.533 176.117 -0.046 0.000 1.184 173 I CA 1.158 62.424 61.300 -0.057 0.000 1.451 173 I CB -0.018 37.953 38.000 -0.048 0.000 1.089 173 I HN 0.721 nan 8.210 nan 0.000 0.441 174 L N 0.084 121.280 121.223 -0.044 0.000 2.291 174 L HA -0.052 4.288 4.340 0.000 0.000 0.214 174 L C 0.709 177.548 176.870 -0.052 0.000 1.120 174 L CA 0.557 55.370 54.840 -0.045 0.000 0.799 174 L CB -0.395 41.637 42.059 -0.045 0.000 0.925 174 L HN 0.116 nan 8.230 nan 0.000 0.446 175 T N -0.232 114.298 114.554 -0.040 0.000 3.162 175 T HA 0.080 4.430 4.350 0.000 0.000 0.316 175 T C 1.300 175.966 174.700 -0.057 0.000 1.182 175 T CA -0.158 61.908 62.100 -0.056 0.000 1.015 175 T CB 0.831 69.688 68.868 -0.019 0.000 1.089 175 T HN 0.179 nan 8.240 nan 0.000 0.646 176 T N 2.619 117.136 114.554 -0.062 0.000 2.653 176 T HA -0.206 4.144 4.350 0.000 0.000 0.268 176 T C 1.566 176.238 174.700 -0.047 0.000 1.035 176 T CA 1.475 63.545 62.100 -0.049 0.000 1.154 176 T CB -0.071 68.769 68.868 -0.047 0.000 0.862 176 T HN 0.558 nan 8.240 nan 0.000 0.441 177 Q N 0.274 120.040 119.800 -0.058 0.000 2.201 177 Q HA 0.319 4.659 4.340 0.000 0.000 0.217 177 Q C 2.185 178.144 176.000 -0.069 0.000 0.860 177 Q CA -0.226 55.544 55.803 -0.055 0.000 0.984 177 Q CB 0.302 29.009 28.738 -0.053 0.000 1.095 177 Q HN 0.568 nan 8.270 nan 0.000 0.477 178 G N 1.132 109.893 108.800 -0.065 0.000 2.442 178 G HA2 -0.320 3.640 3.960 0.000 0.000 0.219 178 G HA3 -0.320 3.640 3.960 0.000 0.000 0.219 178 G C 1.405 176.262 174.900 -0.071 0.000 1.141 178 G CA 0.985 46.043 45.100 -0.070 0.000 0.763 178 G HN 0.457 nan 8.290 nan 0.000 0.554 179 A N 0.850 123.643 122.820 -0.044 0.000 1.877 179 A HA -0.019 4.301 4.320 0.000 0.000 0.216 179 A C 2.316 179.883 177.584 -0.029 0.000 1.186 179 A CA 1.971 53.992 52.037 -0.027 0.000 0.620 179 A CB -0.489 18.505 19.000 -0.010 0.000 0.822 179 A HN 0.400 nan 8.150 nan 0.000 0.443 180 R N -0.621 119.858 120.500 -0.035 0.000 2.073 180 R HA -0.143 4.197 4.340 0.000 0.000 0.234 180 R C 2.033 178.298 176.300 -0.059 0.000 1.134 180 R CA 1.787 57.868 56.100 -0.031 0.000 0.952 180 R CB -0.554 29.729 30.300 -0.027 0.000 0.850 180 R HN 0.405 nan 8.270 nan 0.000 0.433 181 L N 0.691 121.846 121.223 -0.112 0.000 2.013 181 L HA -0.186 4.154 4.340 0.000 0.000 0.212 181 L C 2.087 178.849 176.870 -0.180 0.000 1.073 181 L CA 1.752 56.468 54.840 -0.206 0.000 0.753 181 L CB -0.742 41.134 42.059 -0.306 0.000 0.890 181 L HN 0.335 nan 8.230 nan 0.000 0.432 182 L N -0.531 120.609 121.223 -0.138 0.000 2.046 182 L HA -0.177 4.163 4.340 0.000 0.000 0.208 182 L C 2.590 179.458 176.870 -0.004 0.000 1.077 182 L CA 1.800 56.599 54.840 -0.068 0.000 0.747 182 L CB -1.121 40.908 42.059 -0.050 0.000 0.896 182 L HN 0.423 nan 8.230 nan 0.000 0.432 183 E N -0.278 119.930 120.200 0.014 0.000 2.072 183 E HA -0.219 4.131 4.350 0.000 0.000 0.191 183 E C 2.098 178.737 176.600 0.065 0.000 0.985 183 E CA 0.924 57.364 56.400 0.066 0.000 0.801 183 E CB -0.109 29.635 29.700 0.073 0.000 0.750 183 E HN 0.621 nan 8.360 nan 0.000 0.452 184 Q N -0.249 119.569 119.800 0.031 0.000 2.291 184 Q HA -0.054 4.286 4.340 0.000 0.000 0.205 184 Q C 1.878 177.930 176.000 0.087 0.000 0.970 184 Q CA 1.229 57.061 55.803 0.049 0.000 0.876 184 Q CB 0.053 28.793 28.738 0.003 0.000 0.935 184 Q HN 0.191 nan 8.270 nan 0.000 0.455 185 T N 0.894 115.484 114.554 0.059 0.000 2.896 185 T HA -0.008 4.342 4.350 0.000 0.000 0.263 185 T C 1.806 176.638 174.700 0.219 0.000 1.050 185 T CA 0.560 62.731 62.100 0.120 0.000 1.140 185 T CB 0.009 68.945 68.868 0.113 0.000 0.877 185 T HN 0.177 nan 8.240 nan 0.000 0.457 186 L N 0.771 122.065 121.223 0.117 0.000 2.093 186 L HA 0.002 4.342 4.340 0.000 0.000 0.208 186 L C 2.997 179.925 176.870 0.097 0.000 1.085 186 L CA 1.017 55.895 54.840 0.064 0.000 0.755 186 L CB -0.569 41.447 42.059 -0.072 0.000 0.904 186 L HN 0.238 nan 8.230 nan 0.000 0.435 187 A N -0.746 122.150 122.820 0.128 0.000 1.969 187 A HA -0.265 4.055 4.320 0.000 0.000 0.218 187 A C 1.992 179.658 177.584 0.138 0.000 1.169 187 A CA 1.378 53.486 52.037 0.118 0.000 0.635 187 A CB -0.862 18.208 19.000 0.118 0.000 0.810 187 A HN 0.648 nan 8.150 nan 0.000 0.445 188 W N 0.509 121.812 121.300 0.006 0.000 2.409 188 W HA 0.039 4.699 4.660 -0.000 0.000 0.299 188 W C 2.272 178.790 176.519 -0.001 0.000 1.203 188 W CA 1.698 59.047 57.345 0.007 0.000 1.298 188 W CB -0.104 29.361 29.460 0.009 0.000 1.127 188 W HN 0.290 nan 8.180 nan 0.000 0.528 189 A N 0.036 122.939 122.820 0.139 0.000 2.067 189 A HA -0.181 4.139 4.320 0.000 0.000 0.219 189 A C 1.759 179.229 177.584 -0.191 0.000 1.158 189 A CA 1.538 53.512 52.037 -0.105 0.000 0.661 189 A CB -0.595 18.489 19.000 0.140 0.000 0.801 189 A HN 0.570 nan 8.150 nan 0.000 0.452 190 Q N -0.380 119.353 119.800 -0.112 0.000 2.320 190 Q HA 0.115 4.455 4.340 0.000 0.000 0.201 190 Q C 0.201 176.125 176.000 -0.125 0.000 0.910 190 Q CA -0.036 55.710 55.803 -0.096 0.000 0.946 190 Q CB 0.258 28.974 28.738 -0.035 0.000 1.062 190 Q HN 0.709 nan 8.270 nan 0.000 0.503 191 Q N 0.505 120.179 119.800 -0.209 0.000 2.180 191 Q HA 0.337 4.677 4.340 0.000 0.000 0.241 191 Q C -0.592 175.275 176.000 -0.223 0.000 0.970 191 Q CA -0.491 55.194 55.803 -0.196 0.000 0.919 191 Q CB 1.145 29.753 28.738 -0.216 0.000 1.222 191 Q HN -0.039 nan 8.270 nan 0.000 0.482 192 K N 0.000 120.304 120.400 -0.159 0.000 2.780 192 K HA 0.000 4.320 4.320 0.000 0.000 0.191 192 K CA 0.000 56.205 56.287 -0.136 0.000 0.838 192 K CB 0.000 32.391 32.500 -0.182 0.000 1.064 192 K HN 0.000 nan 8.250 nan 0.000 0.543