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 1f5v_1_B DATA FIRST_RESID 1 DATA SEQUENCE MTPTIELICG HRSIRHFTDE PISEAQREAI INSARATSSS SFLQCSSIIR DATA SEQUENCE ITDKALREEL VTLTGGQKHV AQAAEFWVFC ADFNRHLQIC PDAQLGLAEQ DATA SEQUENCE LLLGVVDTAM MAQNALIAAE SLGLGGVYIG GLRNNIEAVT KLLKLPQHVL DATA SEQUENCE PLFGLCLGWP ADNPDLKPRL PASILVHENS YQPLDKGALA QYDEQLAEYY DATA SEQUENCE LTRGSNNRRD TWSDHIRRTI IKESRPFILD YLHKQGWATR 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.301 176.300 0.002 0.000 1.140 1 M CA 0.000 55.300 55.300 -0.001 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.002 0.000 1.302 2 T N -2.909 111.647 114.554 0.003 0.000 2.906 2 T HA 0.530 4.860 4.350 -0.033 0.000 0.295 2 T C -2.686 172.019 174.700 0.008 0.000 1.075 2 T CA -1.538 60.566 62.100 0.006 0.000 1.005 2 T CB 2.467 71.339 68.868 0.007 0.000 1.136 2 T HN -0.301 nan 8.240 nan 0.000 0.498 3 P HA -0.036 nan 4.420 nan 0.000 0.218 3 P C 1.510 178.819 177.300 0.015 0.000 1.148 3 P CA 1.115 64.223 63.100 0.014 0.000 0.822 3 P CB -0.103 31.607 31.700 0.017 0.000 0.784 4 T N -0.799 113.764 114.554 0.015 0.000 2.777 4 T HA -0.062 4.268 4.350 -0.033 0.000 0.266 4 T C 1.733 176.440 174.700 0.012 0.000 1.040 4 T CA 0.967 63.076 62.100 0.015 0.000 1.141 4 T CB -0.748 68.129 68.868 0.015 0.000 0.868 4 T HN 0.078 nan 8.240 nan 0.000 0.444 5 I N 1.027 121.602 120.570 0.008 0.000 2.315 5 I HA -0.122 4.028 4.170 -0.033 0.000 0.248 5 I C 2.627 178.748 176.117 0.006 0.000 1.117 5 I CA 1.123 62.426 61.300 0.004 0.000 1.404 5 I CB -0.328 37.673 38.000 0.001 0.000 1.071 5 I HN 0.283 nan 8.210 nan 0.000 0.419 6 E N 0.619 120.824 120.200 0.008 0.000 2.077 6 E HA -0.251 4.079 4.350 -0.033 0.000 0.193 6 E C 2.158 178.767 176.600 0.015 0.000 0.989 6 E CA 1.164 57.569 56.400 0.009 0.000 0.800 6 E CB -0.325 29.381 29.700 0.009 0.000 0.746 6 E HN 0.356 nan 8.360 nan 0.000 0.452 7 L N 1.439 122.672 121.223 0.018 0.000 1.976 7 L HA -0.165 4.155 4.340 -0.033 0.000 0.209 7 L C 2.295 179.185 176.870 0.033 0.000 1.071 7 L CA 1.548 56.403 54.840 0.025 0.000 0.746 7 L CB -0.465 41.608 42.059 0.025 0.000 0.890 7 L HN 0.028 nan 8.230 nan 0.000 0.432 8 I N -0.962 119.622 120.570 0.024 0.000 2.151 8 I HA -0.391 3.759 4.170 -0.033 0.000 0.243 8 I C 2.326 178.466 176.117 0.039 0.000 1.080 8 I CA 1.565 62.879 61.300 0.022 0.000 1.339 8 I CB -0.564 37.437 38.000 0.001 0.000 1.039 8 I HN 0.393 nan 8.210 nan 0.000 0.409 9 C N 0.858 120.173 119.300 0.025 0.000 2.522 9 C HA 0.067 4.507 4.460 -0.033 0.000 0.271 9 C C 2.388 177.396 174.990 0.030 0.000 1.425 9 C CA 0.679 59.710 59.018 0.021 0.000 1.751 9 C CB -1.606 26.136 27.740 0.003 0.000 1.775 9 C HN 0.664 nan 8.230 nan 0.000 0.557 10 G N -1.233 107.589 108.800 0.037 0.000 3.189 10 G HA2 0.090 4.030 3.960 -0.033 0.000 0.225 10 G HA3 0.090 4.030 3.960 -0.033 0.000 0.225 10 G C 0.175 175.087 174.900 0.020 0.000 1.159 10 G CA -0.085 45.027 45.100 0.020 0.000 0.763 10 G HN 0.706 nan 8.290 nan 0.000 0.549 11 H N 0.770 119.824 119.070 -0.028 0.000 2.928 11 H HA 0.523 5.069 4.556 -0.018 0.000 0.338 11 H C -0.086 175.221 175.328 -0.036 0.000 1.047 11 H CA 0.292 56.319 56.048 -0.035 0.000 1.435 11 H CB 0.428 30.166 29.762 -0.039 0.000 1.428 11 H HN 0.064 nan 8.280 nan 0.000 0.590 12 R N 2.639 122.575 120.500 -0.941 0.000 2.604 12 R HA 0.306 4.626 4.340 -0.033 0.000 0.281 12 R C -0.988 174.855 176.300 -0.763 0.000 1.020 12 R CA -0.724 54.952 56.100 -0.707 0.000 0.899 12 R CB 2.015 32.139 30.300 -0.293 0.000 1.205 12 R HN 0.603 nan 8.270 nan 0.000 0.450 13 S N 3.033 118.458 115.700 -0.457 0.000 2.531 13 S HA 0.322 4.772 4.470 -0.033 0.000 0.279 13 S C -0.007 174.486 174.600 -0.179 0.000 1.305 13 S CA -0.232 57.856 58.200 -0.187 0.000 1.058 13 S CB 0.258 63.434 63.200 -0.039 0.000 0.899 13 S HN 0.258 nan 8.310 nan 0.000 0.493 14 I N 3.846 124.319 120.570 -0.161 0.000 2.377 14 I HA 0.368 4.518 4.170 -0.033 0.000 0.293 14 I C 1.015 176.877 176.117 -0.425 0.000 0.987 14 I CA -0.161 60.977 61.300 -0.269 0.000 1.185 14 I CB 1.401 39.242 38.000 -0.265 0.000 1.341 14 I HN 0.710 nan 8.210 nan 0.000 0.455 15 R N 3.707 123.900 120.500 -0.511 0.000 2.535 15 R HA 0.221 4.541 4.340 -0.033 0.000 0.323 15 R C -0.668 175.101 176.300 -0.885 0.000 0.979 15 R CA -0.277 55.401 56.100 -0.704 0.000 1.120 15 R CB 0.443 30.308 30.300 -0.724 0.000 1.306 15 R HN 0.584 nan 8.270 nan 0.000 0.540 16 H N -0.618 118.012 119.070 -0.733 0.000 2.689 16 H HA 0.385 4.921 4.556 -0.033 0.000 0.346 16 H C -1.172 173.758 175.328 -0.663 0.000 1.037 16 H CA -0.450 55.326 56.048 -0.454 0.000 1.234 16 H CB 1.017 30.642 29.762 -0.228 0.000 1.572 16 H HN -0.129 nan 8.280 nan 0.000 0.524 17 F N 0.263 120.279 119.950 0.110 0.000 2.577 17 F HA 0.449 4.954 4.527 -0.036 0.000 0.318 17 F C 0.821 176.690 175.800 0.114 0.000 1.065 17 F CA -1.044 57.015 58.000 0.099 0.000 0.929 17 F CB 1.757 40.793 39.000 0.061 0.000 1.237 17 F HN 0.477 nan 8.300 nan 0.000 0.468 18 T N -2.887 111.869 114.554 0.337 0.000 2.788 18 T HA 0.179 4.509 4.350 -0.033 0.000 0.280 18 T C 0.518 175.353 174.700 0.226 0.000 0.984 18 T CA -0.385 61.855 62.100 0.233 0.000 0.972 18 T CB 0.805 69.800 68.868 0.211 0.000 1.039 18 T HN 0.645 nan 8.240 nan 0.000 0.530 19 D N -1.277 119.217 120.400 0.156 0.000 2.328 19 D HA 0.005 4.625 4.640 -0.033 0.000 0.226 19 D C 0.504 176.884 176.300 0.132 0.000 1.066 19 D CA -0.293 53.785 54.000 0.129 0.000 0.861 19 D CB -0.543 40.310 40.800 0.089 0.000 0.912 19 D HN 0.908 nan 8.370 nan 0.000 0.521 20 E N 1.441 121.742 120.200 0.169 0.000 2.313 20 E HA 0.283 4.613 4.350 -0.033 0.000 0.276 20 E C -2.216 174.552 176.600 0.280 0.000 1.031 20 E CA -1.848 54.649 56.400 0.161 0.000 0.857 20 E CB 0.819 30.544 29.700 0.041 0.000 1.040 20 E HN 0.003 nan 8.360 nan 0.000 0.408 21 P HA 0.165 nan 4.420 nan 0.000 0.277 21 P C -0.376 177.119 177.300 0.324 0.000 1.271 21 P CA -0.401 62.824 63.100 0.208 0.000 0.795 21 P CB 0.892 32.672 31.700 0.134 0.000 1.101 22 I N 0.647 121.351 120.570 0.224 0.000 2.336 22 I HA 0.102 4.252 4.170 -0.033 0.000 0.292 22 I C 1.369 177.603 176.117 0.195 0.000 0.991 22 I CA -0.532 60.910 61.300 0.236 0.000 1.227 22 I CB 1.294 39.335 38.000 0.068 0.000 1.366 22 I HN 0.393 nan 8.210 nan 0.000 0.466 23 S N 5.098 120.925 115.700 0.211 0.000 2.580 23 S HA 0.063 4.514 4.470 -0.033 0.000 0.266 23 S C 1.048 175.722 174.600 0.124 0.000 1.354 23 S CA -0.396 57.892 58.200 0.147 0.000 1.008 23 S CB 1.078 64.359 63.200 0.135 0.000 0.898 23 S HN 0.576 nan 8.310 nan 0.000 0.555 24 E N 1.518 121.775 120.200 0.095 0.000 2.077 24 E HA -0.139 4.191 4.350 -0.033 0.000 0.193 24 E C 2.406 179.053 176.600 0.078 0.000 0.989 24 E CA 1.605 58.052 56.400 0.079 0.000 0.800 24 E CB -0.993 28.741 29.700 0.057 0.000 0.746 24 E HN 0.829 nan 8.360 nan 0.000 0.452 25 A N 1.205 124.072 122.820 0.077 0.000 1.902 25 A HA -0.223 4.077 4.320 -0.033 0.000 0.217 25 A C 2.143 179.781 177.584 0.089 0.000 1.181 25 A CA 1.516 53.596 52.037 0.073 0.000 0.623 25 A CB -0.486 18.555 19.000 0.068 0.000 0.818 25 A HN 0.219 nan 8.150 nan 0.000 0.443 26 Q N -1.090 118.778 119.800 0.113 0.000 2.079 26 Q HA -0.147 4.173 4.340 -0.033 0.000 0.200 26 Q C 2.372 178.448 176.000 0.127 0.000 0.974 26 Q CA 1.489 57.366 55.803 0.123 0.000 0.840 26 Q CB -0.175 28.657 28.738 0.157 0.000 0.898 26 Q HN 0.675 nan 8.270 nan 0.000 0.430 27 R N 0.982 121.569 120.500 0.145 0.000 2.096 27 R HA -0.184 4.136 4.340 -0.033 0.000 0.235 27 R C 2.073 178.458 176.300 0.142 0.000 1.127 27 R CA 1.471 57.692 56.100 0.201 0.000 0.968 27 R CB -0.003 30.423 30.300 0.211 0.000 0.861 27 R HN 0.277 nan 8.270 nan 0.000 0.440 28 E N -0.244 120.008 120.200 0.088 0.000 2.077 28 E HA -0.204 4.127 4.350 -0.033 0.000 0.193 28 E C 1.723 178.360 176.600 0.062 0.000 0.989 28 E CA 1.228 57.658 56.400 0.050 0.000 0.800 28 E CB -0.085 29.639 29.700 0.039 0.000 0.746 28 E HN 0.473 nan 8.360 nan 0.000 0.452 29 A N 0.896 123.763 122.820 0.079 0.000 1.902 29 A HA -0.144 4.156 4.320 -0.033 0.000 0.217 29 A C 2.125 179.768 177.584 0.097 0.000 1.181 29 A CA 1.200 53.284 52.037 0.078 0.000 0.623 29 A CB -0.513 18.534 19.000 0.078 0.000 0.818 29 A HN 0.310 nan 8.150 nan 0.000 0.443 30 I N -0.157 120.495 120.570 0.136 0.000 2.202 30 I HA -0.199 3.951 4.170 -0.033 0.000 0.242 30 I C 2.138 178.375 176.117 0.199 0.000 1.091 30 I CA 0.823 62.239 61.300 0.192 0.000 1.368 30 I CB -0.260 37.915 38.000 0.291 0.000 1.058 30 I HN 0.222 nan 8.210 nan 0.000 0.410 31 I N 1.028 121.681 120.570 0.139 0.000 2.286 31 I HA -0.252 3.898 4.170 -0.033 0.000 0.248 31 I C 2.117 178.252 176.117 0.031 0.000 1.115 31 I CA 1.512 62.822 61.300 0.018 0.000 1.392 31 I CB -1.396 36.532 38.000 -0.119 0.000 1.065 31 I HN 0.327 nan 8.210 nan 0.000 0.418 32 N N 0.724 119.449 118.700 0.043 0.000 2.244 32 N HA -0.106 4.614 4.740 -0.033 0.000 0.183 32 N C 2.018 177.563 175.510 0.059 0.000 1.016 32 N CA 1.139 54.213 53.050 0.040 0.000 0.866 32 N CB -0.183 38.327 38.487 0.039 0.000 0.980 32 N HN 0.216 nan 8.380 nan 0.000 0.430 33 S N 0.579 116.327 115.700 0.080 0.000 2.368 33 S HA -0.020 4.430 4.470 -0.033 0.000 0.224 33 S C 2.065 176.726 174.600 0.102 0.000 1.029 33 S CA 0.990 59.243 58.200 0.087 0.000 0.988 33 S CB -0.240 63.018 63.200 0.096 0.000 0.838 33 S HN 0.490 nan 8.310 nan 0.000 0.462 34 A N 2.073 124.970 122.820 0.129 0.000 1.902 34 A HA -0.116 4.184 4.320 -0.033 0.000 0.217 34 A C 2.130 179.774 177.584 0.101 0.000 1.181 34 A CA 1.318 53.448 52.037 0.155 0.000 0.623 34 A CB -0.489 18.635 19.000 0.207 0.000 0.818 34 A HN 0.417 nan 8.150 nan 0.000 0.443 35 R N -0.496 120.042 120.500 0.062 0.000 2.127 35 R HA -0.080 4.240 4.340 -0.033 0.000 0.238 35 R C 2.172 178.509 176.300 0.061 0.000 1.134 35 R CA 1.123 57.247 56.100 0.040 0.000 0.975 35 R CB -0.438 29.873 30.300 0.017 0.000 0.865 35 R HN 0.494 nan 8.270 nan 0.000 0.447 36 A N 0.795 123.656 122.820 0.069 0.000 2.209 36 A HA -0.005 4.295 4.320 -0.033 0.000 0.212 36 A C 0.603 178.236 177.584 0.081 0.000 1.158 36 A CA 0.494 52.575 52.037 0.074 0.000 0.742 36 A CB -0.302 18.736 19.000 0.063 0.000 0.790 36 A HN 0.161 nan 8.150 nan 0.000 0.472 37 T N 1.517 116.121 114.554 0.084 0.000 2.932 37 T HA 0.254 4.584 4.350 -0.033 0.000 0.312 37 T C 0.686 175.443 174.700 0.095 0.000 1.071 37 T CA -0.038 62.112 62.100 0.084 0.000 1.128 37 T CB 0.679 69.599 68.868 0.088 0.000 0.984 37 T HN 0.319 nan 8.240 nan 0.000 0.549 38 S N 1.780 117.533 115.700 0.088 0.000 2.569 38 S HA 0.281 4.732 4.470 -0.033 0.000 0.274 38 S C 0.433 175.103 174.600 0.117 0.000 1.353 38 S CA -0.497 57.765 58.200 0.103 0.000 1.023 38 S CB 0.615 63.862 63.200 0.078 0.000 0.876 38 S HN 0.728 nan 8.310 nan 0.000 0.540 39 S N 1.285 117.080 115.700 0.159 0.000 2.672 39 S HA 0.380 4.830 4.470 -0.033 0.000 0.291 39 S C -0.581 174.116 174.600 0.161 0.000 1.145 39 S CA -0.749 57.538 58.200 0.144 0.000 1.013 39 S CB 0.836 64.114 63.200 0.130 0.000 1.017 39 S HN 0.582 nan 8.310 nan 0.000 0.487 40 S N 3.492 119.264 115.700 0.119 0.000 2.515 40 S HA 0.137 4.587 4.470 -0.033 0.000 0.285 40 S C 0.883 175.567 174.600 0.140 0.000 1.265 40 S CA 0.227 58.498 58.200 0.120 0.000 1.079 40 S CB 0.353 63.620 63.200 0.112 0.000 0.877 40 S HN 1.068 nan 8.310 nan 0.000 0.493 41 S N 2.103 117.890 115.700 0.145 0.000 3.473 41 S HA -0.237 4.213 4.470 -0.033 0.000 0.339 41 S C 0.389 175.134 174.600 0.242 0.000 1.148 41 S CA 0.684 58.979 58.200 0.158 0.000 0.969 41 S CB -1.726 61.550 63.200 0.128 0.000 0.936 41 S HN 1.007 nan 8.310 nan 0.000 0.530 42 F N -1.033 118.945 119.950 0.046 0.000 3.048 42 F HA -0.294 4.210 4.527 -0.038 0.000 0.269 42 F C 0.824 176.655 175.800 0.053 0.000 0.960 42 F CA 0.882 58.906 58.000 0.040 0.000 0.909 42 F CB -1.370 37.647 39.000 0.029 0.000 0.837 42 F HN 0.448 nan 8.300 nan 0.000 0.768 43 L N 0.116 121.356 121.223 0.029 0.000 2.395 43 L HA -0.070 4.250 4.340 -0.033 0.000 0.218 43 L C 1.454 178.288 176.870 -0.060 0.000 1.130 43 L CA 0.897 55.754 54.840 0.029 0.000 0.826 43 L CB -0.362 41.721 42.059 0.041 0.000 0.941 43 L HN 0.326 nan 8.230 nan 0.000 0.451 44 Q N 0.289 119.971 119.800 -0.196 0.000 2.429 44 Q HA -0.250 4.070 4.340 -0.033 0.000 0.365 44 Q C 0.366 176.284 176.000 -0.137 0.000 1.384 44 Q CA 0.528 56.196 55.803 -0.225 0.000 1.089 44 Q CB -1.742 26.760 28.738 -0.394 0.000 1.264 44 Q HN 0.723 nan 8.270 nan 0.000 0.342 45 C N -1.417 117.811 119.300 -0.119 0.000 2.306 45 C HA 0.636 5.076 4.460 -0.033 0.000 0.341 45 C C 0.514 175.453 174.990 -0.084 0.000 1.381 45 C CA -0.666 58.249 59.018 -0.171 0.000 1.784 45 C CB -0.410 26.926 27.740 -0.672 0.000 2.555 45 C HN 0.371 nan 8.230 nan 0.000 0.565 46 S N 0.252 115.922 115.700 -0.050 0.000 2.568 46 S HA 0.825 5.275 4.470 -0.033 0.000 0.293 46 S C -0.439 174.128 174.600 -0.055 0.000 1.089 46 S CA -0.232 57.960 58.200 -0.013 0.000 0.945 46 S CB 1.988 65.207 63.200 0.032 0.000 1.077 46 S HN 0.581 nan 8.310 nan 0.000 0.485 47 S N 1.152 116.810 115.700 -0.071 0.000 2.540 47 S HA 0.619 5.069 4.470 -0.033 0.000 0.275 47 S C -1.218 173.236 174.600 -0.243 0.000 1.123 47 S CA -0.587 57.531 58.200 -0.136 0.000 0.907 47 S CB 0.907 64.053 63.200 -0.088 0.000 1.081 47 S HN 0.570 nan 8.310 nan 0.000 0.476 48 I N 3.240 123.598 120.570 -0.353 0.000 2.406 48 I HA 0.417 4.567 4.170 -0.033 0.000 0.290 48 I C -0.928 174.941 176.117 -0.412 0.000 0.999 48 I CA -0.732 60.231 61.300 -0.562 0.000 1.124 48 I CB 1.369 38.891 38.000 -0.797 0.000 1.289 48 I HN 0.407 nan 8.210 nan 0.000 0.441 49 I N 6.236 126.608 120.570 -0.331 0.000 2.307 49 I HA 0.306 4.456 4.170 -0.033 0.000 0.289 49 I C 0.341 176.349 176.117 -0.183 0.000 1.021 49 I CA -0.351 60.827 61.300 -0.204 0.000 1.224 49 I CB 0.756 38.693 38.000 -0.106 0.000 1.376 49 I HN 0.617 nan 8.210 nan 0.000 0.470 50 R N 6.904 127.283 120.500 -0.202 0.000 2.216 50 R HA 0.375 4.696 4.340 -0.033 0.000 0.332 50 R C -0.723 175.614 176.300 0.062 0.000 1.056 50 R CA -0.585 55.461 56.100 -0.091 0.000 0.901 50 R CB 0.662 30.821 30.300 -0.236 0.000 1.039 50 R HN 0.377 nan 8.270 nan 0.000 0.456 51 I N 6.121 126.803 120.570 0.188 0.000 2.291 51 I HA 0.070 4.220 4.170 -0.033 0.000 0.292 51 I C 1.374 177.592 176.117 0.169 0.000 1.064 51 I CA -0.018 61.393 61.300 0.186 0.000 1.269 51 I CB 0.672 38.851 38.000 0.300 0.000 1.418 51 I HN 0.767 nan 8.210 nan 0.000 0.485 52 T N -0.140 114.478 114.554 0.108 0.000 2.990 52 T HA 0.077 4.408 4.350 -0.033 0.000 0.250 52 T C 0.614 175.353 174.700 0.065 0.000 1.041 52 T CA -0.186 61.967 62.100 0.088 0.000 1.010 52 T CB 0.284 69.192 68.868 0.068 0.000 1.003 52 T HN 0.418 nan 8.240 nan 0.000 0.499 53 D N 1.878 122.314 120.400 0.059 0.000 2.346 53 D HA 0.156 4.776 4.640 -0.033 0.000 0.260 53 D C 1.065 177.388 176.300 0.039 0.000 1.252 53 D CA -0.023 54.002 54.000 0.043 0.000 0.895 53 D CB 1.505 42.327 40.800 0.037 0.000 1.097 53 D HN 0.169 nan 8.370 nan 0.000 0.489 54 K N 3.407 123.825 120.400 0.030 0.000 2.113 54 K HA -0.193 4.107 4.320 -0.033 0.000 0.208 54 K C 1.762 178.368 176.600 0.009 0.000 1.047 54 K CA 1.668 57.967 56.287 0.020 0.000 0.928 54 K CB -0.059 32.451 32.500 0.017 0.000 0.716 54 K HN 0.466 nan 8.250 nan 0.000 0.446 55 A N 0.129 122.956 122.820 0.011 0.000 1.933 55 A HA -0.116 4.185 4.320 -0.033 0.000 0.218 55 A C 1.972 179.559 177.584 0.004 0.000 1.175 55 A CA 1.215 53.255 52.037 0.005 0.000 0.628 55 A CB -0.527 18.478 19.000 0.008 0.000 0.814 55 A HN 0.269 nan 8.150 nan 0.000 0.444 56 L N -0.272 120.961 121.223 0.017 0.000 2.046 56 L HA -0.115 4.205 4.340 -0.033 0.000 0.208 56 L C 2.622 179.498 176.870 0.011 0.000 1.077 56 L CA 1.540 56.395 54.840 0.026 0.000 0.747 56 L CB -0.686 41.404 42.059 0.052 0.000 0.896 56 L HN 0.279 nan 8.230 nan 0.000 0.432 57 R N -0.248 120.253 120.500 0.002 0.000 2.083 57 R HA -0.144 4.176 4.340 -0.033 0.000 0.237 57 R C 2.045 178.285 176.300 -0.100 0.000 1.137 57 R CA 1.147 57.212 56.100 -0.059 0.000 0.951 57 R CB -0.759 29.514 30.300 -0.044 0.000 0.851 57 R HN 0.406 nan 8.270 nan 0.000 0.434 58 E N 0.635 120.800 120.200 -0.059 0.000 2.110 58 E HA -0.194 4.136 4.350 -0.033 0.000 0.193 58 E C 1.879 178.443 176.600 -0.060 0.000 0.988 58 E CA 1.012 57.376 56.400 -0.061 0.000 0.804 58 E CB -0.111 29.568 29.700 -0.034 0.000 0.745 58 E HN 0.289 nan 8.360 nan 0.000 0.458 59 E N 0.797 120.972 120.200 -0.042 0.000 2.150 59 E HA -0.071 4.259 4.350 -0.033 0.000 0.193 59 E C 2.065 178.637 176.600 -0.047 0.000 0.985 59 E CA 0.575 56.955 56.400 -0.033 0.000 0.814 59 E CB -0.249 29.443 29.700 -0.013 0.000 0.752 59 E HN 0.199 nan 8.360 nan 0.000 0.466 60 L N -0.615 120.567 121.223 -0.068 0.000 2.217 60 L HA -0.079 4.241 4.340 -0.033 0.000 0.211 60 L C 2.244 179.013 176.870 -0.167 0.000 1.107 60 L CA 0.324 55.106 54.840 -0.097 0.000 0.783 60 L CB -0.141 41.845 42.059 -0.122 0.000 0.919 60 L HN 0.076 nan 8.230 nan 0.000 0.442 61 V N -0.462 119.342 119.914 -0.183 0.000 2.295 61 V HA -0.289 3.811 4.120 -0.033 0.000 0.246 61 V C 2.527 178.547 176.094 -0.124 0.000 1.049 61 V CA 2.395 64.579 62.300 -0.194 0.000 1.024 61 V CB -0.628 31.098 31.823 -0.162 0.000 0.648 61 V HN 0.472 nan 8.190 nan 0.000 0.447 62 T N 0.398 114.901 114.554 -0.084 0.000 2.708 62 T HA -0.114 4.216 4.350 -0.033 0.000 0.266 62 T C 1.870 176.545 174.700 -0.043 0.000 1.037 62 T CA 1.472 63.540 62.100 -0.054 0.000 1.146 62 T CB -0.316 68.528 68.868 -0.040 0.000 0.865 62 T HN 0.290 nan 8.240 nan 0.000 0.435 63 L N 1.441 122.640 121.223 -0.040 0.000 2.265 63 L HA -0.058 4.262 4.340 -0.033 0.000 0.215 63 L C 2.574 179.440 176.870 -0.008 0.000 1.117 63 L CA 1.272 56.098 54.840 -0.023 0.000 0.782 63 L CB -0.863 41.189 42.059 -0.013 0.000 0.914 63 L HN 0.436 nan 8.230 nan 0.000 0.441 64 T N -3.714 110.826 114.554 -0.022 0.000 3.188 64 T HA 0.309 4.639 4.350 -0.033 0.000 0.250 64 T C 1.237 175.937 174.700 0.000 0.000 1.077 64 T CA 0.330 62.432 62.100 0.003 0.000 0.967 64 T CB 0.452 69.310 68.868 -0.018 0.000 1.006 64 T HN 0.444 nan 8.240 nan 0.000 0.552 65 G N 0.416 109.210 108.800 -0.010 0.000 2.131 65 G HA2 0.208 4.149 3.960 -0.033 0.000 0.201 65 G HA3 0.208 4.149 3.960 -0.033 0.000 0.201 65 G C 0.840 175.729 174.900 -0.018 0.000 1.000 65 G CA -0.031 45.069 45.100 -0.000 0.000 0.680 65 G HN 1.735 nan 8.290 nan 0.000 0.514 66 G N -1.107 107.663 108.800 -0.050 0.000 2.171 66 G HA2 -0.191 3.749 3.960 -0.033 0.000 0.238 66 G HA3 -0.191 3.749 3.960 -0.033 0.000 0.238 66 G C 0.142 174.982 174.900 -0.101 0.000 1.039 66 G CA 0.635 45.698 45.100 -0.061 0.000 0.759 66 G HN 1.181 nan 8.290 nan 0.000 0.501 67 Q N 0.028 119.716 119.800 -0.186 0.000 2.472 67 Q HA 0.278 4.598 4.340 -0.033 0.000 0.227 67 Q C 1.466 177.153 176.000 -0.522 0.000 1.156 67 Q CA -0.265 55.291 55.803 -0.411 0.000 0.924 67 Q CB 0.534 28.953 28.738 -0.533 0.000 1.354 67 Q HN 0.478 nan 8.270 nan 0.000 0.525 68 K N 0.889 121.112 120.400 -0.294 0.000 2.211 68 K HA -0.208 4.092 4.320 -0.033 0.000 0.204 68 K C 1.295 177.802 176.600 -0.154 0.000 1.047 68 K CA 1.527 57.710 56.287 -0.173 0.000 0.935 68 K CB -0.092 32.380 32.500 -0.046 0.000 0.728 68 K HN 0.708 nan 8.250 nan 0.000 0.452 69 H N -0.791 118.257 119.070 -0.037 0.000 2.518 69 H HA -0.033 4.501 4.556 -0.035 0.000 0.289 69 H C 1.789 177.118 175.328 0.003 0.000 1.051 69 H CA 0.557 56.642 56.048 0.061 0.000 1.280 69 H CB -0.482 29.359 29.762 0.132 0.000 1.380 69 H HN -0.129 nan 8.280 nan 0.000 0.566 70 V N 0.857 120.586 119.914 -0.308 0.000 2.407 70 V HA -0.239 3.861 4.120 -0.033 0.000 0.248 70 V C 2.578 178.458 176.094 -0.357 0.000 1.055 70 V CA 1.789 63.784 62.300 -0.508 0.000 1.049 70 V CB -0.726 30.627 31.823 -0.783 0.000 0.662 70 V HN 0.770 nan 8.190 nan 0.000 0.455 71 A N -1.386 121.307 122.820 -0.212 0.000 2.044 71 A HA -0.080 4.220 4.320 -0.033 0.000 0.213 71 A C 2.165 179.730 177.584 -0.032 0.000 1.169 71 A CA 0.980 52.949 52.037 -0.112 0.000 0.724 71 A CB -0.251 18.694 19.000 -0.090 0.000 0.840 71 A HN 0.518 nan 8.150 nan 0.000 0.463 72 Q N -0.043 119.768 119.800 0.019 0.000 2.230 72 Q HA 0.140 4.460 4.340 -0.033 0.000 0.202 72 Q C 1.009 177.060 176.000 0.084 0.000 0.963 72 Q CA 0.536 56.399 55.803 0.099 0.000 0.866 72 Q CB -0.244 28.605 28.738 0.185 0.000 0.931 72 Q HN 0.591 nan 8.270 nan 0.000 0.452 73 A N 0.107 122.898 122.820 -0.048 0.000 2.483 73 A HA 0.324 4.624 4.320 -0.033 0.000 0.238 73 A C 1.121 178.558 177.584 -0.246 0.000 1.070 73 A CA 0.565 52.329 52.037 -0.455 0.000 0.770 73 A CB 0.274 18.873 19.000 -0.667 0.000 1.008 73 A HN 0.496 nan 8.150 nan 0.000 0.497 74 A N 1.352 124.006 122.820 -0.276 0.000 1.933 74 A HA 0.036 4.336 4.320 -0.033 0.000 0.218 74 A C 0.868 178.392 177.584 -0.099 0.000 1.175 74 A CA 1.383 53.354 52.037 -0.109 0.000 0.628 74 A CB -0.168 18.788 19.000 -0.072 0.000 0.814 74 A HN 0.776 nan 8.150 nan 0.000 0.444 75 E N -2.353 117.713 120.200 -0.224 0.000 2.317 75 E HA 0.563 4.893 4.350 -0.033 0.000 0.270 75 E C -1.958 174.516 176.600 -0.211 0.000 0.885 75 E CA -0.531 55.755 56.400 -0.191 0.000 0.760 75 E CB 1.855 31.333 29.700 -0.370 0.000 1.227 75 E HN 0.183 nan 8.360 nan 0.000 0.434 76 F N 2.980 122.818 119.950 -0.186 0.000 2.671 76 F HA 0.433 4.944 4.527 -0.027 0.000 0.332 76 F C -1.859 174.047 175.800 0.177 0.000 1.189 76 F CA -0.755 57.191 58.000 -0.089 0.000 0.988 76 F CB 0.772 39.764 39.000 -0.012 0.000 1.258 76 F HN 0.290 nan 8.300 nan 0.000 0.471 77 W N 5.957 126.937 121.300 -0.533 0.000 2.606 77 W HA 0.678 5.310 4.660 -0.047 0.000 0.332 77 W C -1.233 174.931 176.519 -0.592 0.000 1.052 77 W CA -1.569 55.492 57.345 -0.473 0.000 1.223 77 W CB 1.465 30.730 29.460 -0.324 0.000 1.383 77 W HN 0.157 nan 8.180 nan 0.000 0.524 78 V N 4.088 123.847 119.914 -0.257 0.000 2.347 78 V HA 0.279 4.379 4.120 -0.033 0.000 0.280 78 V C -0.505 175.424 176.094 -0.275 0.000 1.021 78 V CA -0.777 61.393 62.300 -0.216 0.000 0.847 78 V CB 0.131 31.879 31.823 -0.125 0.000 0.990 78 V HN 0.208 nan 8.190 nan 0.000 0.444 79 F N 3.713 123.460 119.950 -0.339 0.000 2.420 79 F HA 0.499 5.030 4.527 0.006 0.000 0.352 79 F C 0.595 176.150 175.800 -0.409 0.000 1.108 79 F CA -0.104 57.653 58.000 -0.404 0.000 1.162 79 F CB 0.864 39.480 39.000 -0.639 0.000 1.118 79 F HN 0.401 nan 8.300 nan 0.000 0.510 80 C N 2.440 121.668 119.300 -0.120 0.000 2.563 80 C HA 0.833 5.273 4.460 -0.033 0.000 0.314 80 C C 0.209 175.195 174.990 -0.007 0.000 1.199 80 C CA -1.303 57.671 59.018 -0.075 0.000 1.564 80 C CB 0.950 28.674 27.740 -0.028 0.000 2.173 80 C HN 0.960 nan 8.230 nan 0.000 0.485 81 A N 1.505 124.326 122.820 0.002 0.000 2.354 81 A HA 0.611 4.911 4.320 -0.033 0.000 0.269 81 A C -0.490 177.285 177.584 0.319 0.000 1.109 81 A CA 0.288 52.394 52.037 0.114 0.000 0.800 81 A CB 0.279 19.265 19.000 -0.022 0.000 1.045 81 A HN 0.884 nan 8.150 nan 0.000 0.489 82 D N 1.368 121.943 120.400 0.290 0.000 2.602 82 D HA 0.432 5.052 4.640 -0.033 0.000 0.245 82 D C -1.127 175.245 176.300 0.119 0.000 1.325 82 D CA -0.281 53.880 54.000 0.269 0.000 0.952 82 D CB 0.620 41.485 40.800 0.109 0.000 1.317 82 D HN 0.259 nan 8.370 nan 0.000 0.577 83 F N 2.157 122.239 119.950 0.220 0.000 2.706 83 F HA 0.213 4.715 4.527 -0.041 0.000 0.313 83 F C 2.047 177.916 175.800 0.114 0.000 1.096 83 F CA -0.372 57.692 58.000 0.106 0.000 1.219 83 F CB 0.305 39.142 39.000 -0.273 0.000 1.051 83 F HN 0.363 nan 8.300 nan 0.000 0.568 84 N N 1.371 120.222 118.700 0.251 0.000 2.188 84 N HA -0.179 4.541 4.740 -0.033 0.000 0.184 84 N C 2.214 177.771 175.510 0.079 0.000 1.018 84 N CA 0.950 54.096 53.050 0.160 0.000 0.858 84 N CB -0.027 38.563 38.487 0.172 0.000 0.989 84 N HN 0.292 nan 8.380 nan 0.000 0.426 85 R N 0.081 120.611 120.500 0.049 0.000 2.103 85 R HA -0.148 4.172 4.340 -0.033 0.000 0.242 85 R C 2.017 178.213 176.300 -0.174 0.000 1.142 85 R CA 1.577 57.610 56.100 -0.112 0.000 0.960 85 R CB -0.384 29.767 30.300 -0.248 0.000 0.858 85 R HN 0.494 nan 8.270 nan 0.000 0.439 86 H N -0.220 118.810 119.070 -0.065 0.000 2.423 86 H HA -0.118 4.417 4.556 -0.035 0.000 0.297 86 H C 2.111 177.412 175.328 -0.046 0.000 1.075 86 H CA 1.265 57.289 56.048 -0.040 0.000 1.342 86 H CB 0.003 29.782 29.762 0.028 0.000 1.395 86 H HN 0.217 nan 8.280 nan 0.000 0.530 87 L N 1.589 122.840 121.223 0.047 0.000 2.141 87 L HA -0.134 4.186 4.340 -0.033 0.000 0.209 87 L C 2.278 179.130 176.870 -0.030 0.000 1.094 87 L CA 1.318 56.130 54.840 -0.046 0.000 0.763 87 L CB -0.376 41.591 42.059 -0.153 0.000 0.908 87 L HN 0.103 nan 8.230 nan 0.000 0.437 88 Q N -0.595 119.190 119.800 -0.025 0.000 2.084 88 Q HA -0.170 4.150 4.340 -0.033 0.000 0.202 88 Q C 2.253 178.231 176.000 -0.036 0.000 0.978 88 Q CA 2.056 57.842 55.803 -0.029 0.000 0.844 88 Q CB -0.176 28.540 28.738 -0.036 0.000 0.898 88 Q HN 0.564 nan 8.270 nan 0.000 0.426 89 I N -0.773 119.768 120.570 -0.049 0.000 2.353 89 I HA -0.135 4.015 4.170 -0.033 0.000 0.248 89 I C 1.006 177.108 176.117 -0.024 0.000 1.119 89 I CA 0.240 61.511 61.300 -0.047 0.000 1.417 89 I CB 0.336 38.290 38.000 -0.077 0.000 1.078 89 I HN 0.165 nan 8.210 nan 0.000 0.421 90 C N 2.012 121.304 119.300 -0.013 0.000 2.653 90 C HA 0.384 4.824 4.460 -0.033 0.000 0.291 90 C C -1.470 173.509 174.990 -0.018 0.000 1.064 90 C CA -1.608 57.406 59.018 -0.007 0.000 1.469 90 C CB 0.125 27.872 27.740 0.012 0.000 1.861 90 C HN 0.074 nan 8.230 nan 0.000 0.434 91 P HA -0.082 nan 4.420 nan 0.000 0.218 91 P C 0.724 178.004 177.300 -0.033 0.000 1.146 91 P CA 1.502 64.585 63.100 -0.028 0.000 0.813 91 P CB 0.146 31.834 31.700 -0.020 0.000 0.778 92 D N -1.076 119.308 120.400 -0.027 0.000 2.328 92 D HA 0.122 4.743 4.640 -0.033 0.000 0.226 92 D C 0.673 176.950 176.300 -0.038 0.000 1.066 92 D CA 0.105 54.087 54.000 -0.029 0.000 0.861 92 D CB -0.531 40.257 40.800 -0.020 0.000 0.912 92 D HN 0.068 nan 8.370 nan 0.000 0.521 93 A N 0.848 123.640 122.820 -0.046 0.000 2.565 93 A HA -0.030 4.270 4.320 -0.033 0.000 0.237 93 A C 0.629 178.158 177.584 -0.091 0.000 1.053 93 A CA 0.218 52.220 52.037 -0.058 0.000 0.755 93 A CB 0.286 19.249 19.000 -0.062 0.000 0.980 93 A HN -0.048 nan 8.150 nan 0.000 0.506 94 Q N 1.875 121.621 119.800 -0.090 0.000 2.377 94 Q HA 0.506 4.826 4.340 -0.033 0.000 0.249 94 Q C -0.540 175.358 176.000 -0.170 0.000 1.005 94 Q CA 0.297 56.036 55.803 -0.107 0.000 0.912 94 Q CB 0.864 29.553 28.738 -0.082 0.000 1.223 94 Q HN 0.665 nan 8.270 nan 0.000 0.459 95 L N -1.024 120.080 121.223 -0.198 0.000 2.260 95 L HA 0.720 5.040 4.340 -0.033 0.000 0.265 95 L C 1.165 177.901 176.870 -0.223 0.000 1.015 95 L CA -0.772 53.897 54.840 -0.285 0.000 0.826 95 L CB 1.365 43.206 42.059 -0.363 0.000 1.373 95 L HN 0.752 nan 8.230 nan 0.000 0.450 96 G N 0.233 108.870 108.800 -0.272 0.000 2.199 96 G HA2 -0.243 3.697 3.960 -0.033 0.000 0.254 96 G HA3 -0.243 3.697 3.960 -0.033 0.000 0.254 96 G C -0.031 174.797 174.900 -0.119 0.000 0.982 96 G CA -0.241 44.756 45.100 -0.171 0.000 0.632 96 G HN 0.294 nan 8.290 nan 0.000 0.529 97 L N 0.760 121.887 121.223 -0.160 0.000 2.410 97 L HA 0.494 4.814 4.340 -0.033 0.000 0.273 97 L C 2.129 178.968 176.870 -0.051 0.000 1.152 97 L CA 0.162 54.941 54.840 -0.101 0.000 0.855 97 L CB 0.932 42.918 42.059 -0.121 0.000 1.129 97 L HN 0.251 nan 8.230 nan 0.000 0.463 98 A N 2.510 125.333 122.820 0.004 0.000 1.948 98 A HA -0.238 4.062 4.320 -0.033 0.000 0.220 98 A C 2.122 179.732 177.584 0.043 0.000 1.177 98 A CA 1.824 53.892 52.037 0.051 0.000 0.636 98 A CB -0.415 18.614 19.000 0.048 0.000 0.815 98 A HN 0.913 nan 8.150 nan 0.000 0.449 99 E N 0.436 120.640 120.200 0.006 0.000 2.097 99 E HA -0.260 4.070 4.350 -0.033 0.000 0.196 99 E C 1.981 178.592 176.600 0.018 0.000 1.000 99 E CA 2.167 58.573 56.400 0.010 0.000 0.804 99 E CB -0.483 29.211 29.700 -0.010 0.000 0.740 99 E HN 0.747 nan 8.360 nan 0.000 0.454 100 Q N -0.614 119.150 119.800 -0.061 0.000 2.224 100 Q HA -0.074 4.246 4.340 -0.033 0.000 0.203 100 Q C 2.148 178.256 176.000 0.180 0.000 0.970 100 Q CA 1.078 56.794 55.803 -0.145 0.000 0.865 100 Q CB -0.155 28.160 28.738 -0.706 0.000 0.922 100 Q HN 0.322 nan 8.270 nan 0.000 0.445 101 L N 0.440 121.812 121.223 0.247 0.000 2.027 101 L HA -0.132 4.188 4.340 -0.033 0.000 0.206 101 L C 1.849 178.820 176.870 0.170 0.000 1.074 101 L CA 1.582 56.623 54.840 0.336 0.000 0.745 101 L CB -0.388 41.829 42.059 0.263 0.000 0.898 101 L HN 0.169 nan 8.230 nan 0.000 0.433 102 L N -0.991 120.304 121.223 0.121 0.000 2.017 102 L HA -0.243 4.077 4.340 -0.033 0.000 0.208 102 L C 2.606 179.543 176.870 0.110 0.000 1.073 102 L CA 1.728 56.619 54.840 0.086 0.000 0.745 102 L CB -0.772 41.325 42.059 0.063 0.000 0.894 102 L HN 0.375 nan 8.230 nan 0.000 0.432 103 L N -0.060 121.251 121.223 0.146 0.000 1.989 103 L HA -0.146 4.174 4.340 -0.033 0.000 0.211 103 L C 2.466 179.466 176.870 0.218 0.000 1.071 103 L CA 1.870 56.815 54.840 0.175 0.000 0.749 103 L CB -0.679 41.504 42.059 0.206 0.000 0.890 103 L HN 0.251 nan 8.230 nan 0.000 0.431 104 G N -1.068 107.941 108.800 0.347 0.000 2.422 104 G HA2 -0.212 3.728 3.960 -0.033 0.000 0.218 104 G HA3 -0.212 3.728 3.960 -0.033 0.000 0.218 104 G C 1.467 176.457 174.900 0.150 0.000 1.146 104 G CA 0.991 46.297 45.100 0.344 0.000 0.769 104 G HN 0.333 nan 8.290 nan 0.000 0.547 105 V N 0.312 120.279 119.914 0.088 0.000 2.379 105 V HA -0.131 3.969 4.120 -0.033 0.000 0.245 105 V C 2.976 179.107 176.094 0.061 0.000 1.044 105 V CA 1.241 63.561 62.300 0.033 0.000 1.036 105 V CB -0.267 31.554 31.823 -0.003 0.000 0.664 105 V HN 0.238 nan 8.190 nan 0.000 0.453 106 V N 0.497 120.451 119.914 0.067 0.000 2.233 106 V HA -0.304 3.796 4.120 -0.033 0.000 0.247 106 V C 2.309 178.441 176.094 0.065 0.000 1.050 106 V CA 2.495 64.829 62.300 0.057 0.000 1.010 106 V CB -0.743 31.116 31.823 0.059 0.000 0.637 106 V HN 0.542 nan 8.190 nan 0.000 0.444 107 D N -0.271 120.177 120.400 0.081 0.000 2.123 107 D HA -0.142 4.478 4.640 -0.033 0.000 0.196 107 D C 2.285 178.638 176.300 0.088 0.000 0.992 107 D CA 1.883 55.931 54.000 0.080 0.000 0.833 107 D CB -0.494 40.353 40.800 0.078 0.000 0.954 107 D HN 0.408 nan 8.370 nan 0.000 0.455 108 T N 0.107 114.720 114.554 0.097 0.000 2.821 108 T HA -0.067 4.263 4.350 -0.033 0.000 0.267 108 T C 1.974 176.763 174.700 0.147 0.000 1.046 108 T CA 1.298 63.476 62.100 0.130 0.000 1.139 108 T CB -0.271 68.652 68.868 0.092 0.000 0.871 108 T HN 0.193 nan 8.240 nan 0.000 0.454 109 A N 1.457 124.352 122.820 0.124 0.000 1.898 109 A HA -0.005 4.295 4.320 -0.033 0.000 0.216 109 A C 2.338 179.919 177.584 -0.005 0.000 1.181 109 A CA 1.333 53.423 52.037 0.088 0.000 0.620 109 A CB -0.650 18.362 19.000 0.021 0.000 0.819 109 A HN 0.431 nan 8.150 nan 0.000 0.442 110 M N -1.357 118.257 119.600 0.022 0.000 2.117 110 M HA -0.162 4.298 4.480 -0.033 0.000 0.262 110 M C 2.483 178.809 176.300 0.042 0.000 1.065 110 M CA 2.128 57.439 55.300 0.020 0.000 1.114 110 M CB -0.406 32.217 32.600 0.038 0.000 1.361 110 M HN 0.628 nan 8.290 nan 0.000 0.408 111 M N 0.297 119.947 119.600 0.084 0.000 2.108 111 M HA -0.200 4.260 4.480 -0.033 0.000 0.261 111 M C 2.226 178.606 176.300 0.133 0.000 1.066 111 M CA 2.108 57.493 55.300 0.143 0.000 1.107 111 M CB -0.193 32.539 32.600 0.220 0.000 1.356 111 M HN 0.282 nan 8.290 nan 0.000 0.406 112 A N -0.235 122.547 122.820 -0.063 0.000 1.902 112 A HA -0.252 4.048 4.320 -0.033 0.000 0.217 112 A C 1.927 179.494 177.584 -0.028 0.000 1.181 112 A CA 2.004 53.798 52.037 -0.406 0.000 0.623 112 A CB -0.876 17.713 19.000 -0.686 0.000 0.818 112 A HN 0.648 nan 8.150 nan 0.000 0.443 113 Q N 0.150 119.949 119.800 -0.002 0.000 2.167 113 Q HA -0.120 4.200 4.340 -0.033 0.000 0.202 113 Q C 1.798 177.827 176.000 0.049 0.000 0.970 113 Q CA 1.875 57.710 55.803 0.054 0.000 0.855 113 Q CB -0.409 28.323 28.738 -0.010 0.000 0.911 113 Q HN 0.610 nan 8.270 nan 0.000 0.438 114 N N -0.389 118.348 118.700 0.062 0.000 2.188 114 N HA -0.051 4.669 4.740 -0.033 0.000 0.184 114 N C 1.302 176.875 175.510 0.105 0.000 1.018 114 N CA 1.348 54.444 53.050 0.075 0.000 0.858 114 N CB -0.362 38.178 38.487 0.087 0.000 0.989 114 N HN 0.372 nan 8.380 nan 0.000 0.426 115 A N 0.431 123.348 122.820 0.162 0.000 1.898 115 A HA -0.079 4.221 4.320 -0.033 0.000 0.216 115 A C 2.167 179.826 177.584 0.126 0.000 1.181 115 A CA 0.952 53.129 52.037 0.234 0.000 0.620 115 A CB -0.725 18.558 19.000 0.471 0.000 0.819 115 A HN 0.289 nan 8.150 nan 0.000 0.442 116 L N -0.092 121.167 121.223 0.060 0.000 2.046 116 L HA -0.113 4.207 4.340 -0.033 0.000 0.208 116 L C 2.094 178.943 176.870 -0.034 0.000 1.077 116 L CA 1.609 56.419 54.840 -0.051 0.000 0.747 116 L CB -0.412 41.554 42.059 -0.155 0.000 0.896 116 L HN 0.328 nan 8.230 nan 0.000 0.432 117 I N 0.047 120.613 120.570 -0.006 0.000 2.226 117 I HA -0.250 3.900 4.170 -0.033 0.000 0.245 117 I C 2.684 178.810 176.117 0.014 0.000 1.100 117 I CA 1.425 62.725 61.300 0.001 0.000 1.374 117 I CB -1.883 36.122 38.000 0.009 0.000 1.057 117 I HN 0.358 nan 8.210 nan 0.000 0.413 118 A N 1.056 123.896 122.820 0.034 0.000 1.883 118 A HA -0.177 4.123 4.320 -0.033 0.000 0.217 118 A C 2.604 180.198 177.584 0.016 0.000 1.186 118 A CA 2.347 54.409 52.037 0.042 0.000 0.624 118 A CB -0.913 18.133 19.000 0.076 0.000 0.822 118 A HN 0.421 nan 8.150 nan 0.000 0.444 119 A N -0.371 122.443 122.820 -0.009 0.000 1.883 119 A HA -0.204 4.096 4.320 -0.033 0.000 0.217 119 A C 1.924 179.450 177.584 -0.096 0.000 1.186 119 A CA 1.788 53.776 52.037 -0.083 0.000 0.624 119 A CB -0.622 18.292 19.000 -0.143 0.000 0.822 119 A HN 0.642 nan 8.150 nan 0.000 0.444 120 E N 0.101 120.267 120.200 -0.056 0.000 2.153 120 E HA -0.145 4.185 4.350 -0.033 0.000 0.194 120 E C 2.253 178.850 176.600 -0.005 0.000 0.988 120 E CA 1.259 57.640 56.400 -0.031 0.000 0.811 120 E CB -0.159 29.547 29.700 0.009 0.000 0.746 120 E HN 0.808 nan 8.360 nan 0.000 0.466 121 S N 0.445 116.149 115.700 0.006 0.000 2.447 121 S HA -0.065 4.385 4.470 -0.033 0.000 0.233 121 S C 1.823 176.449 174.600 0.042 0.000 1.006 121 S CA 0.567 58.783 58.200 0.027 0.000 0.957 121 S CB -0.167 63.052 63.200 0.031 0.000 0.773 121 S HN 0.195 nan 8.310 nan 0.000 0.507 122 L N 0.669 121.907 121.223 0.026 0.000 2.558 122 L HA 0.326 4.646 4.340 -0.033 0.000 0.225 122 L C 1.919 178.864 176.870 0.125 0.000 1.128 122 L CA 0.460 55.342 54.840 0.070 0.000 0.868 122 L CB -0.350 41.725 42.059 0.027 0.000 1.006 122 L HN 0.623 nan 8.230 nan 0.000 0.454 123 G N -0.077 108.759 108.800 0.060 0.000 2.179 123 G HA2 -0.228 3.713 3.960 -0.033 0.000 0.220 123 G HA3 -0.228 3.713 3.960 -0.033 0.000 0.220 123 G C 0.168 175.064 174.900 -0.007 0.000 0.990 123 G CA -0.406 44.778 45.100 0.141 0.000 0.646 123 G HN 0.154 nan 8.290 nan 0.000 0.517 124 L N 0.766 121.816 121.223 -0.288 0.000 2.439 124 L HA 0.638 4.958 4.340 -0.033 0.000 0.261 124 L C 1.282 178.058 176.870 -0.156 0.000 1.153 124 L CA -0.005 54.564 54.840 -0.451 0.000 0.808 124 L CB 1.022 42.719 42.059 -0.604 0.000 1.126 124 L HN 0.212 nan 8.230 nan 0.000 0.460 125 G N -0.299 108.474 108.800 -0.045 0.000 2.441 125 G HA2 0.704 4.644 3.960 -0.033 0.000 0.334 125 G HA3 0.704 4.644 3.960 -0.033 0.000 0.334 125 G C -0.776 174.219 174.900 0.158 0.000 1.161 125 G CA -0.333 44.811 45.100 0.073 0.000 0.935 125 G HN 0.823 nan 8.290 nan 0.000 0.488 126 G N -2.123 106.736 108.800 0.098 0.000 2.660 126 G HA2 0.698 4.638 3.960 -0.033 0.000 0.290 126 G HA3 0.698 4.638 3.960 -0.033 0.000 0.290 126 G C -1.907 173.005 174.900 0.019 0.000 1.432 126 G CA -0.389 44.740 45.100 0.048 0.000 0.807 126 G HN 1.556 nan 8.290 nan 0.000 0.485 127 V N 0.115 120.016 119.914 -0.021 0.000 2.852 127 V HA 0.563 4.663 4.120 -0.033 0.000 0.300 127 V C -1.538 174.552 176.094 -0.007 0.000 1.205 127 V CA -1.011 61.270 62.300 -0.031 0.000 0.940 127 V CB 1.184 33.039 31.823 0.054 0.000 1.047 127 V HN 0.787 nan 8.190 nan 0.000 0.429 128 Y N 5.955 126.306 120.300 0.086 0.000 2.314 128 Y HA 0.509 5.064 4.550 0.007 0.000 0.334 128 Y C 0.721 176.731 175.900 0.182 0.000 1.266 128 Y CA -0.543 57.601 58.100 0.072 0.000 1.391 128 Y CB 1.034 39.400 38.460 -0.157 0.000 1.306 128 Y HN 0.394 nan 8.280 nan 0.000 0.558 129 I N 2.493 123.344 120.570 0.469 0.000 2.595 129 I HA 0.134 4.284 4.170 -0.033 0.000 0.275 129 I C 0.949 177.287 176.117 0.369 0.000 1.092 129 I CA -0.212 61.336 61.300 0.413 0.000 1.145 129 I CB 0.486 38.797 38.000 0.519 0.000 1.276 129 I HN 0.944 nan 8.210 nan 0.000 0.497 130 G N 3.474 112.437 108.800 0.270 0.000 2.598 130 G HA2 -0.096 3.844 3.960 -0.033 0.000 0.215 130 G HA3 -0.096 3.844 3.960 -0.033 0.000 0.215 130 G C 1.402 176.413 174.900 0.185 0.000 1.131 130 G CA 0.626 45.860 45.100 0.223 0.000 0.785 130 G HN 0.647 nan 8.290 nan 0.000 0.539 131 G N 0.834 109.743 108.800 0.182 0.000 2.527 131 G HA2 -0.149 3.791 3.960 -0.033 0.000 0.219 131 G HA3 -0.149 3.791 3.960 -0.033 0.000 0.219 131 G C 1.578 176.558 174.900 0.134 0.000 1.117 131 G CA 0.641 45.825 45.100 0.140 0.000 0.759 131 G HN 0.397 nan 8.290 nan 0.000 0.556 132 L N 0.396 121.724 121.223 0.175 0.000 2.187 132 L HA 0.012 4.332 4.340 -0.033 0.000 0.213 132 L C 2.704 179.629 176.870 0.091 0.000 1.100 132 L CA 1.344 56.277 54.840 0.155 0.000 0.765 132 L CB -0.138 42.042 42.059 0.202 0.000 0.904 132 L HN 0.166 nan 8.230 nan 0.000 0.437 133 R N -0.953 119.608 120.500 0.101 0.000 2.299 133 R HA 0.007 4.327 4.340 -0.033 0.000 0.197 133 R C 1.565 177.974 176.300 0.181 0.000 0.971 133 R CA 0.377 56.530 56.100 0.088 0.000 1.030 133 R CB -0.405 29.937 30.300 0.070 0.000 0.932 133 R HN 0.439 nan 8.270 nan 0.000 0.477 134 N N 1.394 120.184 118.700 0.150 0.000 2.104 134 N HA -0.114 4.606 4.740 -0.033 0.000 0.190 134 N C 0.265 175.831 175.510 0.095 0.000 1.024 134 N CA 1.180 54.341 53.050 0.186 0.000 0.853 134 N CB -0.024 38.522 38.487 0.099 0.000 1.008 134 N HN 0.194 nan 8.380 nan 0.000 0.424 135 N N 0.291 118.970 118.700 -0.035 0.000 2.679 135 N HA 0.155 4.875 4.740 -0.033 0.000 0.302 135 N C 0.684 176.087 175.510 -0.180 0.000 1.941 135 N CA -0.079 52.858 53.050 -0.188 0.000 0.875 135 N CB 0.883 39.299 38.487 -0.118 0.000 1.278 135 N HN 0.154 nan 8.380 nan 0.000 0.490 136 I N 0.418 120.859 120.570 -0.214 0.000 2.264 136 I HA -0.301 3.849 4.170 -0.033 0.000 0.248 136 I C 2.310 178.223 176.117 -0.339 0.000 1.111 136 I CA 1.596 62.715 61.300 -0.302 0.000 1.382 136 I CB 0.464 38.171 38.000 -0.489 0.000 1.060 136 I HN 0.191 nan 8.210 nan 0.000 0.418 137 E N 1.060 121.078 120.200 -0.303 0.000 2.047 137 E HA -0.199 4.131 4.350 -0.033 0.000 0.191 137 E C 2.042 178.638 176.600 -0.006 0.000 0.987 137 E CA 1.698 58.079 56.400 -0.031 0.000 0.799 137 E CB -0.274 29.421 29.700 -0.009 0.000 0.752 137 E HN 0.519 nan 8.360 nan 0.000 0.449 138 A N 0.066 122.845 122.820 -0.067 0.000 1.933 138 A HA -0.127 4.173 4.320 -0.033 0.000 0.218 138 A C 2.487 180.068 177.584 -0.005 0.000 1.175 138 A CA 1.601 53.618 52.037 -0.034 0.000 0.628 138 A CB -0.729 18.237 19.000 -0.056 0.000 0.814 138 A HN 0.212 nan 8.150 nan 0.000 0.444 139 V N -0.286 119.622 119.914 -0.011 0.000 2.358 139 V HA -0.211 3.889 4.120 -0.033 0.000 0.246 139 V C 2.740 178.863 176.094 0.049 0.000 1.047 139 V CA 2.417 64.731 62.300 0.024 0.000 1.035 139 V CB -1.177 30.661 31.823 0.025 0.000 0.658 139 V HN 0.613 nan 8.190 nan 0.000 0.452 140 T N -0.392 114.203 114.554 0.067 0.000 2.720 140 T HA -0.233 4.097 4.350 -0.033 0.000 0.268 140 T C 1.952 176.705 174.700 0.090 0.000 1.037 140 T CA 1.614 63.788 62.100 0.123 0.000 1.144 140 T CB -0.200 68.817 68.868 0.249 0.000 0.864 140 T HN 0.452 nan 8.240 nan 0.000 0.444 141 K N 0.328 120.771 120.400 0.071 0.000 2.057 141 K HA 0.041 4.341 4.320 -0.033 0.000 0.206 141 K C 2.214 178.837 176.600 0.039 0.000 1.050 141 K CA 0.761 57.078 56.287 0.050 0.000 0.935 141 K CB -0.344 32.178 32.500 0.037 0.000 0.715 141 K HN 0.128 nan 8.250 nan 0.000 0.439 142 L N 1.191 122.435 121.223 0.036 0.000 2.083 142 L HA -0.131 4.189 4.340 -0.033 0.000 0.209 142 L C 1.597 178.490 176.870 0.038 0.000 1.083 142 L CA 1.645 56.505 54.840 0.033 0.000 0.752 142 L CB -0.094 41.984 42.059 0.033 0.000 0.899 142 L HN 0.121 nan 8.230 nan 0.000 0.433 143 L N -0.643 120.607 121.223 0.046 0.000 2.592 143 L HA 0.063 4.383 4.340 -0.033 0.000 0.227 143 L C 0.556 177.447 176.870 0.035 0.000 1.127 143 L CA -0.016 54.849 54.840 0.042 0.000 0.884 143 L CB -0.390 41.697 42.059 0.046 0.000 1.065 143 L HN 0.234 nan 8.230 nan 0.000 0.457 144 K N 0.834 121.256 120.400 0.038 0.000 3.150 144 K HA -0.168 4.133 4.320 -0.033 0.000 0.267 144 K C -0.398 176.225 176.600 0.040 0.000 1.028 144 K CA 0.372 56.680 56.287 0.034 0.000 0.753 144 K CB -2.049 30.465 32.500 0.023 0.000 1.288 144 K HN 0.331 nan 8.250 nan 0.000 0.473 145 L N 2.001 123.258 121.223 0.057 0.000 2.319 145 L HA 0.282 4.602 4.340 -0.033 0.000 0.280 145 L C -0.819 176.092 176.870 0.068 0.000 1.099 145 L CA -1.701 53.181 54.840 0.071 0.000 0.828 145 L CB -0.066 42.054 42.059 0.101 0.000 1.150 145 L HN 0.053 nan 8.230 nan 0.000 0.442 146 P HA 0.160 nan 4.420 nan 0.000 0.293 146 P C -0.853 176.466 177.300 0.031 0.000 1.304 146 P CA -0.712 62.413 63.100 0.043 0.000 0.767 146 P CB 0.748 32.479 31.700 0.051 0.000 1.247 147 Q N -1.208 118.561 119.800 -0.052 0.000 2.492 147 Q HA 0.026 4.346 4.340 -0.033 0.000 0.238 147 Q C -0.065 175.816 176.000 -0.198 0.000 1.045 147 Q CA 0.291 55.947 55.803 -0.244 0.000 0.934 147 Q CB -0.189 28.229 28.738 -0.533 0.000 1.276 147 Q HN 0.610 nan 8.270 nan 0.000 0.521 148 H N -3.257 115.786 119.070 -0.046 0.000 3.109 148 H HA -0.137 4.398 4.556 -0.035 0.000 0.245 148 H C -1.109 174.357 175.328 0.230 0.000 1.187 148 H CA 0.207 56.144 56.048 -0.185 0.000 1.136 148 H CB -1.670 28.002 29.762 -0.150 0.000 1.243 148 H HN 0.160 nan 8.280 nan 0.000 0.328 149 V N 0.932 121.161 119.914 0.525 0.000 2.735 149 V HA 0.507 4.607 4.120 -0.033 0.000 0.310 149 V C -0.388 176.044 176.094 0.564 0.000 1.061 149 V CA -0.818 61.810 62.300 0.545 0.000 0.913 149 V CB 2.254 34.239 31.823 0.271 0.000 1.005 149 V HN 0.126 nan 8.190 nan 0.000 0.428 150 L N 7.392 128.790 121.223 0.292 0.000 2.415 150 L HA 0.674 4.995 4.340 -0.033 0.000 0.268 150 L C -2.679 174.162 176.870 -0.048 0.000 0.984 150 L CA -1.686 53.129 54.840 -0.041 0.000 0.853 150 L CB 2.311 43.904 42.059 -0.776 0.000 1.215 150 L HN 0.416 nan 8.230 nan 0.000 0.419 151 P HA 0.180 nan 4.420 nan 0.000 0.276 151 P C 0.045 177.297 177.300 -0.079 0.000 1.243 151 P CA -0.074 63.006 63.100 -0.033 0.000 0.768 151 P CB 1.481 33.193 31.700 0.019 0.000 0.856 152 L N 3.507 124.622 121.223 -0.181 0.000 2.362 152 L HA 0.266 4.586 4.340 -0.033 0.000 0.204 152 L C 0.615 177.498 176.870 0.022 0.000 1.060 152 L CA 0.713 55.473 54.840 -0.133 0.000 0.827 152 L CB -0.143 41.795 42.059 -0.203 0.000 1.027 152 L HN 0.393 nan 8.230 nan 0.000 0.474 153 F N -2.606 117.391 119.950 0.078 0.000 2.770 153 F HA 0.696 5.180 4.527 -0.070 0.000 0.313 153 F C -0.358 175.544 175.800 0.170 0.000 1.154 153 F CA -1.227 56.839 58.000 0.109 0.000 0.923 153 F CB 0.179 39.204 39.000 0.042 0.000 1.301 153 F HN -0.187 nan 8.300 nan 0.000 0.449 154 G N 0.201 109.272 108.800 0.452 0.000 2.491 154 G HA2 0.686 4.626 3.960 -0.033 0.000 0.327 154 G HA3 0.686 4.626 3.960 -0.033 0.000 0.327 154 G C -2.302 172.843 174.900 0.408 0.000 1.189 154 G CA -1.072 44.127 45.100 0.165 0.000 0.956 154 G HN 1.027 nan 8.290 nan 0.000 0.491 155 L N 0.046 121.335 121.223 0.111 0.000 2.441 155 L HA 0.549 4.869 4.340 -0.033 0.000 0.270 155 L C -0.676 176.189 176.870 -0.008 0.000 0.973 155 L CA -0.740 54.217 54.840 0.194 0.000 0.842 155 L CB 1.199 43.465 42.059 0.344 0.000 1.239 155 L HN 0.495 nan 8.230 nan 0.000 0.406 156 C N 5.538 124.898 119.300 0.101 0.000 2.369 156 C HA 0.708 5.148 4.460 -0.033 0.000 0.358 156 C C -0.003 174.800 174.990 -0.312 0.000 1.274 156 C CA -0.641 58.370 59.018 -0.013 0.000 1.935 156 C CB -0.017 27.819 27.740 0.160 0.000 2.431 156 C HN 0.712 nan 8.230 nan 0.000 0.545 157 L N 3.147 124.022 121.223 -0.580 0.000 2.422 157 L HA 0.902 5.222 4.340 -0.033 0.000 0.264 157 L C 0.272 176.675 176.870 -0.778 0.000 0.984 157 L CA -0.019 54.457 54.840 -0.608 0.000 0.819 157 L CB 2.073 43.750 42.059 -0.636 0.000 1.330 157 L HN 0.910 nan 8.230 nan 0.000 0.410 158 G N 0.532 108.956 108.800 -0.627 0.000 2.356 158 G HA2 0.302 4.242 3.960 -0.033 0.000 0.294 158 G HA3 0.302 4.242 3.960 -0.033 0.000 0.294 158 G C -2.527 172.292 174.900 -0.135 0.000 1.423 158 G CA -0.847 43.976 45.100 -0.461 0.000 0.806 158 G HN 0.408 nan 8.290 nan 0.000 0.527 159 W N 1.824 123.240 121.300 0.192 0.000 2.304 159 W HA 0.437 5.082 4.660 -0.026 0.000 0.313 159 W C -1.568 175.102 176.519 0.252 0.000 1.323 159 W CA -1.374 56.078 57.345 0.179 0.000 1.223 159 W CB 0.920 30.442 29.460 0.104 0.000 1.237 159 W HN 0.287 nan 8.180 nan 0.000 0.535 160 P HA 0.118 nan 4.420 nan 0.000 0.268 160 P C -0.308 177.049 177.300 0.094 0.000 1.204 160 P CA 0.184 63.357 63.100 0.121 0.000 0.768 160 P CB 1.387 33.121 31.700 0.057 0.000 0.842 161 A N 1.876 124.693 122.820 -0.004 0.000 2.806 161 A HA 0.405 4.705 4.320 -0.033 0.000 0.266 161 A C -0.451 177.097 177.584 -0.061 0.000 0.926 161 A CA -0.094 51.946 52.037 0.006 0.000 1.068 161 A CB -0.157 18.874 19.000 0.051 0.000 1.189 161 A HN 0.474 nan 8.150 nan 0.000 0.481 162 D N 0.645 120.994 120.400 -0.086 0.000 2.886 162 D HA 0.290 4.910 4.640 -0.033 0.000 0.216 162 D C -1.582 174.664 176.300 -0.091 0.000 1.256 162 D CA -0.258 53.674 54.000 -0.115 0.000 0.844 162 D CB 1.240 41.974 40.800 -0.111 0.000 1.669 162 D HN 0.173 nan 8.370 nan 0.000 0.513 163 N N 2.436 121.085 118.700 -0.085 0.000 2.733 163 N HA 0.327 5.047 4.740 -0.033 0.000 0.271 163 N C -2.742 172.730 175.510 -0.063 0.000 1.720 163 N CA -0.950 52.061 53.050 -0.065 0.000 0.803 163 N CB 0.691 39.149 38.487 -0.048 0.000 1.208 163 N HN 0.110 nan 8.380 nan 0.000 0.498 164 P HA 0.220 nan 4.420 nan 0.000 0.272 164 P C -0.221 177.062 177.300 -0.029 0.000 1.230 164 P CA 0.139 63.211 63.100 -0.047 0.000 0.788 164 P CB 0.838 32.506 31.700 -0.053 0.000 0.949 165 D N 0.300 120.705 120.400 0.009 0.000 2.329 165 D HA 0.189 4.809 4.640 -0.033 0.000 0.246 165 D C 0.363 176.695 176.300 0.053 0.000 1.111 165 D CA -0.229 53.793 54.000 0.037 0.000 0.941 165 D CB 0.578 41.421 40.800 0.072 0.000 1.169 165 D HN 0.211 nan 8.370 nan 0.000 0.441 166 L N 1.028 122.266 121.223 0.026 0.000 2.416 166 L HA 0.092 4.412 4.340 -0.033 0.000 0.272 166 L C 0.977 177.822 176.870 -0.041 0.000 1.161 166 L CA 0.162 54.992 54.840 -0.018 0.000 0.845 166 L CB 0.389 42.431 42.059 -0.028 0.000 1.119 166 L HN 0.094 nan 8.230 nan 0.000 0.464 167 K N 5.927 126.236 120.400 -0.152 0.000 2.281 167 K HA 0.329 4.629 4.320 -0.033 0.000 0.272 167 K C -2.196 174.194 176.600 -0.350 0.000 1.048 167 K CA -1.727 54.284 56.287 -0.460 0.000 0.898 167 K CB 1.026 33.282 32.500 -0.406 0.000 1.128 167 K HN 0.276 nan 8.250 nan 0.000 0.460 168 P HA -0.034 nan 4.420 nan 0.000 0.262 168 P C -0.851 176.417 177.300 -0.054 0.000 1.182 168 P CA 0.141 63.140 63.100 -0.167 0.000 0.761 168 P CB 0.587 32.190 31.700 -0.162 0.000 0.795 169 R N 2.120 122.589 120.500 -0.051 0.000 2.720 169 R HA 0.460 4.780 4.340 -0.033 0.000 0.272 169 R C 0.451 176.449 176.300 -0.504 0.000 0.991 169 R CA -1.463 54.521 56.100 -0.194 0.000 1.010 169 R CB 0.588 30.777 30.300 -0.184 0.000 1.141 169 R HN 0.525 nan 8.270 nan 0.000 0.494 170 L N 4.217 124.880 121.223 -0.933 0.000 2.543 170 L HA -0.002 4.318 4.340 -0.033 0.000 0.285 170 L C -1.403 175.085 176.870 -0.637 0.000 1.236 170 L CA -0.752 53.348 54.840 -1.234 0.000 0.871 170 L CB 0.036 41.544 42.059 -0.918 0.000 1.121 170 L HN 0.272 nan 8.230 nan 0.000 0.501 171 P HA 0.041 nan 4.420 nan 0.000 0.274 171 P C -0.051 177.106 177.300 -0.238 0.000 1.246 171 P CA -0.385 62.550 63.100 -0.275 0.000 0.795 171 P CB 0.931 32.516 31.700 -0.192 0.000 1.006 172 A N 1.724 124.442 122.820 -0.171 0.000 2.019 172 A HA -0.144 4.156 4.320 -0.033 0.000 0.219 172 A C 2.168 179.651 177.584 -0.169 0.000 1.164 172 A CA 1.879 53.825 52.037 -0.150 0.000 0.644 172 A CB -1.603 17.333 19.000 -0.108 0.000 0.805 172 A HN 0.670 nan 8.150 nan 0.000 0.449 173 S N -0.532 115.070 115.700 -0.162 0.000 2.469 173 S HA -0.041 4.410 4.470 -0.033 0.000 0.238 173 S C 1.586 176.049 174.600 -0.229 0.000 0.998 173 S CA 1.467 59.568 58.200 -0.166 0.000 0.957 173 S CB -0.458 62.668 63.200 -0.123 0.000 0.764 173 S HN 0.532 nan 8.310 nan 0.000 0.514 174 I N -0.467 119.953 120.570 -0.251 0.000 3.445 174 I HA 0.193 4.343 4.170 -0.033 0.000 0.288 174 I C 2.054 177.978 176.117 -0.321 0.000 1.198 174 I CA 0.175 61.305 61.300 -0.284 0.000 1.417 174 I CB -0.017 37.841 38.000 -0.236 0.000 1.205 174 I HN 0.242 nan 8.210 nan 0.000 0.448 175 L N 0.985 122.059 121.223 -0.247 0.000 2.109 175 L HA 0.089 4.409 4.340 -0.033 0.000 0.207 175 L C 0.726 177.530 176.870 -0.110 0.000 1.086 175 L CA 1.542 56.293 54.840 -0.148 0.000 0.760 175 L CB 0.082 42.061 42.059 -0.133 0.000 0.910 175 L HN -0.166 nan 8.230 nan 0.000 0.437 176 V N 1.250 121.052 119.914 -0.187 0.000 2.427 176 V HA 0.310 4.410 4.120 -0.033 0.000 0.286 176 V C -0.556 175.385 176.094 -0.255 0.000 1.034 176 V CA -0.702 61.534 62.300 -0.108 0.000 0.893 176 V CB 1.031 32.808 31.823 -0.077 0.000 0.982 176 V HN 0.208 nan 8.190 nan 0.000 0.452 177 H N 2.912 121.929 119.070 -0.089 0.000 2.529 177 H HA 0.413 4.948 4.556 -0.036 0.000 0.348 177 H C -0.653 174.641 175.328 -0.055 0.000 1.079 177 H CA -0.565 55.421 56.048 -0.105 0.000 1.198 177 H CB 2.559 32.230 29.762 -0.152 0.000 1.521 177 H HN 0.689 nan 8.280 nan 0.000 0.514 178 E N 3.112 123.341 120.200 0.048 0.000 2.130 178 E HA 0.031 4.361 4.350 -0.033 0.000 0.284 178 E C 0.040 176.665 176.600 0.041 0.000 1.018 178 E CA -0.232 56.187 56.400 0.031 0.000 0.817 178 E CB 0.273 29.976 29.700 0.004 0.000 1.078 178 E HN 0.645 nan 8.360 nan 0.000 0.396 179 N N 1.443 120.167 118.700 0.041 0.000 2.282 179 N HA -0.250 4.470 4.740 -0.033 0.000 0.222 179 N C -0.444 175.093 175.510 0.046 0.000 0.937 179 N CA 2.060 55.132 53.050 0.036 0.000 2.775 179 N CB -1.174 37.329 38.487 0.026 0.000 0.817 179 N HN 0.594 nan 8.380 nan 0.000 0.463 180 S N -1.561 114.174 115.700 0.059 0.000 2.588 180 S HA 0.537 4.987 4.470 -0.033 0.000 0.275 180 S C -0.838 173.819 174.600 0.096 0.000 1.130 180 S CA -0.888 57.356 58.200 0.073 0.000 0.855 180 S CB 2.336 65.575 63.200 0.065 0.000 1.116 180 S HN 0.245 nan 8.310 nan 0.000 0.472 181 Y N 2.230 122.507 120.300 -0.038 0.000 2.526 181 Y HA 0.291 4.818 4.550 -0.037 0.000 0.330 181 Y C 0.157 176.107 175.900 0.083 0.000 1.156 181 Y CA 0.753 58.790 58.100 -0.105 0.000 1.419 181 Y CB 0.500 38.855 38.460 -0.176 0.000 1.250 181 Y HN 0.577 nan 8.280 nan 0.000 0.540 182 Q N 7.392 127.094 119.800 -0.162 0.000 2.342 182 Q HA 0.419 4.739 4.340 -0.033 0.000 0.267 182 Q C -2.438 173.488 176.000 -0.124 0.000 1.038 182 Q CA -2.244 53.534 55.803 -0.042 0.000 0.832 182 Q CB 1.522 30.246 28.738 -0.024 0.000 1.323 182 Q HN 0.556 nan 8.270 nan 0.000 0.448 183 P HA 0.153 nan 4.420 nan 0.000 0.272 183 P C -0.253 177.056 177.300 0.014 0.000 1.240 183 P CA -0.478 62.668 63.100 0.077 0.000 0.791 183 P CB 0.546 32.300 31.700 0.090 0.000 0.978 184 L N 1.174 122.426 121.223 0.048 0.000 2.540 184 L HA 0.002 4.323 4.340 -0.033 0.000 0.276 184 L C 0.786 177.663 176.870 0.011 0.000 1.212 184 L CA 0.245 55.100 54.840 0.026 0.000 0.893 184 L CB -0.296 41.810 42.059 0.079 0.000 1.138 184 L HN 0.414 nan 8.230 nan 0.000 0.491 185 D N 3.215 123.604 120.400 -0.018 0.000 2.325 185 D HA 0.034 4.654 4.640 -0.033 0.000 0.251 185 D C 0.967 177.276 176.300 0.015 0.000 1.196 185 D CA -0.331 53.661 54.000 -0.012 0.000 0.866 185 D CB 0.872 41.648 40.800 -0.039 0.000 1.101 185 D HN 0.262 nan 8.370 nan 0.000 0.476 186 K N 2.972 123.388 120.400 0.026 0.000 2.059 186 K HA -0.140 4.161 4.320 -0.033 0.000 0.212 186 K C 1.937 178.561 176.600 0.040 0.000 1.050 186 K CA 1.400 57.711 56.287 0.039 0.000 0.927 186 K CB -0.664 31.856 32.500 0.034 0.000 0.714 186 K HN 0.637 nan 8.250 nan 0.000 0.447 187 G N 0.980 109.795 108.800 0.025 0.000 2.418 187 G HA2 -0.214 3.726 3.960 -0.033 0.000 0.217 187 G HA3 -0.214 3.726 3.960 -0.033 0.000 0.217 187 G C 1.738 176.656 174.900 0.029 0.000 1.158 187 G CA 1.234 46.348 45.100 0.024 0.000 0.771 187 G HN 0.398 nan 8.290 nan 0.000 0.545 188 A N 0.415 123.245 122.820 0.017 0.000 1.877 188 A HA 0.058 4.359 4.320 -0.033 0.000 0.216 188 A C 2.358 179.979 177.584 0.061 0.000 1.186 188 A CA 1.699 53.744 52.037 0.013 0.000 0.620 188 A CB -0.477 18.504 19.000 -0.032 0.000 0.822 188 A HN 0.442 nan 8.150 nan 0.000 0.443 189 L N -0.318 120.953 121.223 0.080 0.000 2.093 189 L HA -0.012 4.308 4.340 -0.033 0.000 0.208 189 L C 2.654 179.628 176.870 0.173 0.000 1.085 189 L CA 2.058 56.995 54.840 0.161 0.000 0.755 189 L CB -0.766 41.392 42.059 0.164 0.000 0.904 189 L HN 0.344 nan 8.230 nan 0.000 0.435 190 A N -0.250 122.636 122.820 0.111 0.000 1.877 190 A HA -0.291 4.009 4.320 -0.033 0.000 0.216 190 A C 2.197 179.827 177.584 0.077 0.000 1.186 190 A CA 1.883 53.973 52.037 0.088 0.000 0.620 190 A CB -0.754 18.281 19.000 0.059 0.000 0.822 190 A HN 0.749 nan 8.150 nan 0.000 0.443 191 Q N -2.438 117.407 119.800 0.073 0.000 2.230 191 Q HA -0.170 4.151 4.340 -0.033 0.000 0.202 191 Q C 1.912 177.955 176.000 0.072 0.000 0.963 191 Q CA 1.678 57.514 55.803 0.056 0.000 0.866 191 Q CB -0.591 28.172 28.738 0.042 0.000 0.931 191 Q HN 0.663 nan 8.270 nan 0.000 0.452 192 Y N 1.810 122.104 120.300 -0.009 0.000 2.220 192 Y HA -0.126 4.405 4.550 -0.031 0.000 0.291 192 Y C 1.505 177.414 175.900 0.014 0.000 1.129 192 Y CA 1.696 59.775 58.100 -0.035 0.000 1.161 192 Y CB -0.185 38.229 38.460 -0.077 0.000 0.997 192 Y HN 0.124 nan 8.280 nan 0.000 0.522 193 D N 0.107 120.495 120.400 -0.021 0.000 2.178 193 D HA -0.177 4.443 4.640 -0.033 0.000 0.201 193 D C 1.999 178.257 176.300 -0.069 0.000 0.980 193 D CA 1.561 55.541 54.000 -0.033 0.000 0.842 193 D CB -0.128 40.743 40.800 0.119 0.000 0.948 193 D HN 0.480 nan 8.370 nan 0.000 0.472 194 E N 1.079 121.254 120.200 -0.042 0.000 2.072 194 E HA -0.179 4.151 4.350 -0.033 0.000 0.191 194 E C 2.096 178.653 176.600 -0.071 0.000 0.985 194 E CA 1.342 57.725 56.400 -0.029 0.000 0.801 194 E CB -0.245 29.452 29.700 -0.005 0.000 0.750 194 E HN 0.452 nan 8.360 nan 0.000 0.452 195 Q N -0.321 119.403 119.800 -0.127 0.000 2.167 195 Q HA -0.128 4.192 4.340 -0.033 0.000 0.202 195 Q C 2.094 177.965 176.000 -0.215 0.000 0.970 195 Q CA 1.263 56.981 55.803 -0.142 0.000 0.855 195 Q CB -0.365 28.302 28.738 -0.119 0.000 0.911 195 Q HN 0.330 nan 8.270 nan 0.000 0.438 196 L N 0.925 121.913 121.223 -0.391 0.000 2.240 196 L HA 0.132 4.452 4.340 -0.033 0.000 0.211 196 L C 2.319 179.055 176.870 -0.223 0.000 1.106 196 L CA 1.471 56.036 54.840 -0.457 0.000 0.793 196 L CB -0.528 41.141 42.059 -0.650 0.000 0.927 196 L HN 0.302 nan 8.230 nan 0.000 0.446 197 A N -0.722 122.070 122.820 -0.048 0.000 1.933 197 A HA -0.204 4.096 4.320 -0.033 0.000 0.218 197 A C 2.143 179.770 177.584 0.073 0.000 1.175 197 A CA 1.724 53.822 52.037 0.102 0.000 0.628 197 A CB -0.464 18.580 19.000 0.073 0.000 0.814 197 A HN 0.562 nan 8.150 nan 0.000 0.444 198 E N -1.681 118.526 120.200 0.012 0.000 2.106 198 E HA -0.190 4.140 4.350 -0.033 0.000 0.192 198 E C 1.846 178.456 176.600 0.017 0.000 0.984 198 E CA 1.402 57.809 56.400 0.011 0.000 0.806 198 E CB -0.327 29.370 29.700 -0.005 0.000 0.750 198 E HN 0.821 nan 8.360 nan 0.000 0.458 199 Y N 0.206 120.417 120.300 -0.149 0.000 2.145 199 Y HA -0.293 4.238 4.550 -0.030 0.000 0.286 199 Y C 1.772 177.621 175.900 -0.085 0.000 1.145 199 Y CA 1.554 59.548 58.100 -0.177 0.000 1.148 199 Y CB -0.214 38.047 38.460 -0.333 0.000 0.981 199 Y HN 0.006 nan 8.280 nan 0.000 0.507 200 Y N -0.327 120.014 120.300 0.068 0.000 2.293 200 Y HA -0.206 4.323 4.550 -0.035 0.000 0.291 200 Y C 2.544 178.393 175.900 -0.086 0.000 1.137 200 Y CA 0.662 58.744 58.100 -0.030 0.000 1.202 200 Y CB -0.822 37.685 38.460 0.079 0.000 0.990 200 Y HN 0.232 nan 8.280 nan 0.000 0.537 201 L N 0.304 121.585 121.223 0.097 0.000 2.042 201 L HA -0.200 4.120 4.340 -0.033 0.000 0.210 201 L C 2.099 178.957 176.870 -0.020 0.000 1.076 201 L CA 2.721 57.581 54.840 0.034 0.000 0.749 201 L CB -1.260 40.814 42.059 0.025 0.000 0.893 201 L HN 0.426 nan 8.230 nan 0.000 0.432 202 T N -3.583 110.929 114.554 -0.069 0.000 3.118 202 T HA -0.043 4.287 4.350 -0.033 0.000 0.260 202 T C 1.589 176.222 174.700 -0.111 0.000 1.139 202 T CA 0.245 62.289 62.100 -0.093 0.000 1.085 202 T CB -0.184 68.612 68.868 -0.120 0.000 0.934 202 T HN 0.376 nan 8.240 nan 0.000 0.518 203 R N 0.783 121.214 120.500 -0.116 0.000 2.397 203 R HA 0.342 4.662 4.340 -0.033 0.000 0.241 203 R C 1.099 177.373 176.300 -0.044 0.000 0.914 203 R CA -0.041 55.998 56.100 -0.100 0.000 1.071 203 R CB 0.677 30.894 30.300 -0.139 0.000 1.116 203 R HN 0.431 nan 8.270 nan 0.000 0.524 204 G N 0.283 109.066 108.800 -0.028 0.000 2.488 204 G HA2 0.266 4.206 3.960 -0.033 0.000 0.318 204 G HA3 0.266 4.206 3.960 -0.033 0.000 0.318 204 G C 0.659 175.546 174.900 -0.021 0.000 1.188 204 G CA -0.273 44.815 45.100 -0.019 0.000 0.944 204 G HN 0.096 nan 8.290 nan 0.000 0.495 205 S N -0.657 115.033 115.700 -0.018 0.000 2.694 205 S HA 0.119 4.570 4.470 -0.033 0.000 0.225 205 S C 0.656 175.248 174.600 -0.012 0.000 1.012 205 S CA -0.238 57.952 58.200 -0.016 0.000 0.896 205 S CB 0.023 63.214 63.200 -0.015 0.000 0.838 205 S HN 0.414 nan 8.310 nan 0.000 0.604 206 N N 3.400 122.093 118.700 -0.011 0.000 2.439 206 N HA 0.268 4.988 4.740 -0.033 0.000 0.243 206 N C -1.325 174.181 175.510 -0.006 0.000 1.088 206 N CA -0.100 52.945 53.050 -0.009 0.000 0.940 206 N CB 0.228 38.710 38.487 -0.009 0.000 1.180 206 N HN 0.326 nan 8.380 nan 0.000 0.505 207 N N 3.213 121.910 118.700 -0.004 0.000 2.423 207 N HA 0.004 4.724 4.740 -0.033 0.000 0.275 207 N C 0.075 175.587 175.510 0.003 0.000 1.283 207 N CA 0.510 53.560 53.050 -0.000 0.000 0.932 207 N CB 0.350 38.837 38.487 -0.001 0.000 1.185 207 N HN 0.530 nan 8.380 nan 0.000 0.483 208 R N 0.625 121.130 120.500 0.007 0.000 2.663 208 R HA 0.381 4.702 4.340 -0.033 0.000 0.267 208 R C -0.630 175.683 176.300 0.021 0.000 1.038 208 R CA -0.990 55.116 56.100 0.011 0.000 0.886 208 R CB 1.738 32.041 30.300 0.005 0.000 1.249 208 R HN 0.275 nan 8.270 nan 0.000 0.463 209 R N 1.157 121.673 120.500 0.028 0.000 2.585 209 R HA -0.017 4.303 4.340 -0.033 0.000 0.275 209 R C -1.038 175.293 176.300 0.053 0.000 1.018 209 R CA 0.682 56.810 56.100 0.046 0.000 1.072 209 R CB 0.396 30.721 30.300 0.041 0.000 0.953 209 R HN 0.715 nan 8.270 nan 0.000 0.419 210 D N 2.881 123.338 120.400 0.095 0.000 2.375 210 D HA 0.120 4.740 4.640 -0.033 0.000 0.241 210 D C -0.646 175.803 176.300 0.248 0.000 1.361 210 D CA -0.283 53.775 54.000 0.096 0.000 0.995 210 D CB 1.177 41.976 40.800 -0.002 0.000 1.312 210 D HN 0.598 nan 8.370 nan 0.000 0.576 211 T N -0.422 114.257 114.554 0.208 0.000 2.814 211 T HA 0.192 4.522 4.350 -0.033 0.000 0.284 211 T C 1.002 175.943 174.700 0.402 0.000 0.998 211 T CA -0.587 61.677 62.100 0.273 0.000 0.935 211 T CB 0.831 69.803 68.868 0.173 0.000 1.167 211 T HN 0.446 nan 8.240 nan 0.000 0.545 212 W N 0.478 121.903 121.300 0.208 0.000 2.409 212 W HA 0.033 4.671 4.660 -0.037 0.000 0.299 212 W C 2.569 179.242 176.519 0.257 0.000 1.203 212 W CA 1.421 58.946 57.345 0.299 0.000 1.298 212 W CB -0.851 28.770 29.460 0.268 0.000 1.127 212 W HN 0.677 nan 8.180 nan 0.000 0.528 213 S N 0.645 116.454 115.700 0.183 0.000 2.370 213 S HA -0.234 4.216 4.470 -0.033 0.000 0.226 213 S C 1.347 175.881 174.600 -0.111 0.000 1.033 213 S CA 1.798 59.970 58.200 -0.047 0.000 1.011 213 S CB -0.596 62.653 63.200 0.082 0.000 0.852 213 S HN 0.294 nan 8.310 nan 0.000 0.457 214 D N 0.228 120.626 120.400 -0.003 0.000 2.117 214 D HA -0.133 4.488 4.640 -0.033 0.000 0.197 214 D C 1.800 178.060 176.300 -0.066 0.000 0.987 214 D CA 1.411 55.397 54.000 -0.023 0.000 0.829 214 D CB -0.541 40.272 40.800 0.021 0.000 0.961 214 D HN 0.546 nan 8.370 nan 0.000 0.460 215 H N 0.936 119.922 119.070 -0.140 0.000 2.321 215 H HA -0.086 4.449 4.556 -0.036 0.000 0.300 215 H C 1.980 177.160 175.328 -0.246 0.000 1.087 215 H CA 1.248 57.193 56.048 -0.171 0.000 1.319 215 H CB -0.287 29.422 29.762 -0.088 0.000 1.379 215 H HN -0.018 nan 8.280 nan 0.000 0.501 216 I N 0.921 121.088 120.570 -0.672 0.000 2.286 216 I HA -0.206 3.944 4.170 -0.033 0.000 0.248 216 I C 2.433 178.297 176.117 -0.423 0.000 1.115 216 I CA 1.266 62.135 61.300 -0.718 0.000 1.392 216 I CB -0.958 36.534 38.000 -0.845 0.000 1.065 216 I HN 0.375 nan 8.210 nan 0.000 0.418 217 R N 0.693 121.016 120.500 -0.295 0.000 2.081 217 R HA -0.153 4.167 4.340 -0.033 0.000 0.235 217 R C 2.319 178.522 176.300 -0.161 0.000 1.131 217 R CA 1.460 57.450 56.100 -0.184 0.000 0.960 217 R CB -0.352 29.875 30.300 -0.121 0.000 0.856 217 R HN 0.496 nan 8.270 nan 0.000 0.436 218 R N -0.146 120.255 120.500 -0.165 0.000 2.193 218 R HA 0.056 4.376 4.340 -0.033 0.000 0.213 218 R C 1.357 177.573 176.300 -0.139 0.000 1.055 218 R CA 1.397 57.425 56.100 -0.120 0.000 0.995 218 R CB -0.198 30.053 30.300 -0.082 0.000 0.893 218 R HN -0.046 nan 8.270 nan 0.000 0.459 219 T N 1.141 115.554 114.554 -0.234 0.000 2.939 219 T HA 0.059 4.389 4.350 -0.033 0.000 0.254 219 T C 1.498 176.098 174.700 -0.167 0.000 1.041 219 T CA 0.505 62.474 62.100 -0.218 0.000 1.142 219 T CB -0.017 68.622 68.868 -0.382 0.000 0.874 219 T HN 0.060 nan 8.240 nan 0.000 0.452 220 I N 2.271 122.727 120.570 -0.190 0.000 3.291 220 I HA 0.070 4.220 4.170 -0.033 0.000 0.279 220 I C 1.378 177.437 176.117 -0.096 0.000 1.294 220 I CA 0.204 61.423 61.300 -0.134 0.000 1.428 220 I CB -0.306 37.609 38.000 -0.142 0.000 1.070 220 I HN 0.269 nan 8.210 nan 0.000 0.478 221 I N -2.506 118.009 120.570 -0.091 0.000 3.793 221 I HA 0.163 4.313 4.170 -0.033 0.000 0.315 221 I C 0.769 176.854 176.117 -0.054 0.000 1.275 221 I CA 0.108 61.368 61.300 -0.066 0.000 1.214 221 I CB -0.905 37.059 38.000 -0.060 0.000 1.018 221 I HN -0.162 nan 8.210 nan 0.000 0.439 222 K N 2.032 122.396 120.400 -0.059 0.000 2.154 222 K HA 0.337 4.637 4.320 -0.033 0.000 0.264 222 K C -0.237 176.334 176.600 -0.048 0.000 1.008 222 K CA -0.171 56.088 56.287 -0.046 0.000 0.937 222 K CB 0.731 33.205 32.500 -0.043 0.000 1.002 222 K HN 0.217 nan 8.250 nan 0.000 0.469 223 E N 1.282 121.456 120.200 -0.043 0.000 2.884 223 E HA 0.109 4.439 4.350 -0.033 0.000 0.221 223 E C -1.070 175.489 176.600 -0.068 0.000 1.137 223 E CA -0.279 56.089 56.400 -0.053 0.000 1.160 223 E CB 1.023 30.699 29.700 -0.041 0.000 1.385 223 E HN 0.382 nan 8.360 nan 0.000 0.442 224 S N 1.257 116.912 115.700 -0.076 0.000 2.549 224 S HA 0.074 4.524 4.470 -0.033 0.000 0.283 224 S C 0.447 174.931 174.600 -0.194 0.000 1.320 224 S CA -0.338 57.808 58.200 -0.091 0.000 1.058 224 S CB 0.381 63.545 63.200 -0.061 0.000 0.882 224 S HN 0.529 nan 8.310 nan 0.000 0.498 225 R N 0.820 121.159 120.500 -0.268 0.000 3.188 225 R HA -0.132 4.188 4.340 -0.033 0.000 0.247 225 R C -2.026 173.731 176.300 -0.906 0.000 0.918 225 R CA 0.487 56.117 56.100 -0.783 0.000 0.629 225 R CB -1.472 28.454 30.300 -0.624 0.000 1.087 225 R HN 0.561 nan 8.270 nan 0.000 0.462 226 P HA -0.171 nan 4.420 nan 0.000 0.234 226 P C 0.668 177.827 177.300 -0.234 0.000 1.167 226 P CA 1.061 63.990 63.100 -0.285 0.000 0.763 226 P CB -0.059 31.581 31.700 -0.100 0.000 0.835 227 F N -2.590 117.360 119.950 -0.000 0.000 2.789 227 F HA 0.164 4.671 4.527 -0.034 0.000 0.300 227 F C 1.899 177.719 175.800 0.033 0.000 1.132 227 F CA -0.429 57.581 58.000 0.016 0.000 1.404 227 F CB -1.386 37.623 39.000 0.014 0.000 1.114 227 F HN -0.295 nan 8.300 nan 0.000 0.584 228 I N 1.037 121.484 120.570 -0.205 0.000 2.163 228 I HA -0.282 3.869 4.170 -0.033 0.000 0.243 228 I C 2.584 178.726 176.117 0.042 0.000 1.085 228 I CA 1.223 62.515 61.300 -0.013 0.000 1.347 228 I CB -0.965 36.940 38.000 -0.158 0.000 1.044 228 I HN 0.349 nan 8.210 nan 0.000 0.408 229 L N 0.596 121.780 121.223 -0.065 0.000 1.989 229 L HA -0.294 4.026 4.340 -0.033 0.000 0.211 229 L C 2.283 178.966 176.870 -0.312 0.000 1.071 229 L CA 2.411 57.135 54.840 -0.194 0.000 0.749 229 L CB -0.462 41.511 42.059 -0.143 0.000 0.890 229 L HN 0.277 nan 8.230 nan 0.000 0.431 230 D N -1.537 118.824 120.400 -0.065 0.000 2.144 230 D HA -0.307 4.313 4.640 -0.033 0.000 0.199 230 D C 2.066 178.416 176.300 0.083 0.000 0.984 230 D CA 1.313 55.334 54.000 0.034 0.000 0.834 230 D CB -0.188 40.685 40.800 0.123 0.000 0.955 230 D HN 0.414 nan 8.370 nan 0.000 0.465 231 Y N 0.737 121.065 120.300 0.047 0.000 2.145 231 Y HA -0.117 4.411 4.550 -0.037 0.000 0.286 231 Y C 1.890 177.839 175.900 0.082 0.000 1.145 231 Y CA 1.437 59.589 58.100 0.086 0.000 1.148 231 Y CB -0.349 38.197 38.460 0.142 0.000 0.981 231 Y HN 0.018 nan 8.280 nan 0.000 0.507 232 L N -0.567 120.663 121.223 0.012 0.000 2.012 232 L HA -0.316 4.004 4.340 -0.033 0.000 0.210 232 L C 2.601 179.527 176.870 0.094 0.000 1.073 232 L CA 1.612 56.461 54.840 0.015 0.000 0.748 232 L CB -0.872 41.201 42.059 0.024 0.000 0.891 232 L HN 0.336 nan 8.230 nan 0.000 0.431 233 H N 0.434 119.535 119.070 0.052 0.000 2.352 233 H HA -0.142 4.394 4.556 -0.033 0.000 0.299 233 H C 2.215 177.518 175.328 -0.041 0.000 1.097 233 H CA 1.186 57.247 56.048 0.020 0.000 1.311 233 H CB -0.267 29.510 29.762 0.024 0.000 1.377 233 H HN 0.312 nan 8.280 nan 0.000 0.504 234 K N 0.363 120.788 120.400 0.041 0.000 2.211 234 K HA -0.088 4.212 4.320 -0.033 0.000 0.203 234 K C 1.674 178.190 176.600 -0.139 0.000 1.050 234 K CA 0.675 56.931 56.287 -0.052 0.000 0.945 234 K CB 0.189 32.654 32.500 -0.058 0.000 0.732 234 K HN 0.236 nan 8.250 nan 0.000 0.451 235 Q N -0.446 119.243 119.800 -0.185 0.000 2.403 235 Q HA 0.038 4.358 4.340 -0.033 0.000 0.203 235 Q C 0.691 176.579 176.000 -0.186 0.000 0.932 235 Q CA 0.518 56.234 55.803 -0.145 0.000 0.945 235 Q CB 1.094 29.780 28.738 -0.087 0.000 1.045 235 Q HN 0.549 nan 8.270 nan 0.000 0.511 236 G N 0.398 109.104 108.800 -0.155 0.000 2.132 236 G HA2 -0.210 3.730 3.960 -0.033 0.000 0.228 236 G HA3 -0.210 3.730 3.960 -0.033 0.000 0.228 236 G C -0.733 174.000 174.900 -0.278 0.000 1.000 236 G CA -0.133 44.818 45.100 -0.249 0.000 0.693 236 G HN 0.205 nan 8.290 nan 0.000 0.515 237 W N -0.579 120.725 121.300 0.008 0.000 2.478 237 W HA 0.645 5.291 4.660 -0.023 0.000 0.318 237 W C 0.820 177.397 176.519 0.096 0.000 1.062 237 W CA -0.119 57.245 57.345 0.031 0.000 1.210 237 W CB 1.690 31.163 29.460 0.023 0.000 1.325 237 W HN 1.269 nan 8.180 nan 0.000 0.496 238 A N 1.324 124.307 122.820 0.272 0.000 2.745 238 A HA -0.282 4.018 4.320 -0.033 0.000 0.296 238 A C 1.295 178.995 177.584 0.193 0.000 1.500 238 A CA 1.678 53.843 52.037 0.212 0.000 0.766 238 A CB -2.029 17.113 19.000 0.236 0.000 1.030 238 A HN 0.938 nan 8.150 nan 0.000 0.489 239 T N -2.732 111.859 114.554 0.061 0.000 3.081 239 T HA 0.383 4.714 4.350 -0.033 0.000 0.250 239 T C 0.674 175.314 174.700 -0.100 0.000 1.100 239 T CA 0.761 62.797 62.100 -0.108 0.000 1.038 239 T CB -0.166 68.638 68.868 -0.107 0.000 0.962 239 T HN 1.345 nan 8.240 nan 0.000 0.516 240 R N 0.000 120.473 120.500 -0.045 0.000 2.786 240 R HA 0.000 4.320 4.340 -0.033 0.000 0.208 240 R CA 0.000 56.074 56.100 -0.044 0.000 0.921 240 R CB 0.000 30.267 30.300 -0.055 0.000 0.687 240 R HN 0.000 nan 8.270 nan 0.000 0.535