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 1iin_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKTRKGIILA GGSGTRLYPV TMAVSQQLLP IYDKPMIYYP LSTLMLAGIR DATA SEQUENCE DILIISTPQD TPRFQQLLGD GSQWGLNLQY KVQPSPDGLA QAFIIGEEFI DATA SEQUENCE GHDDCALVLG DNIFYGHDLP KLMEAAVNKE SGATVFAYHV NDPERYGVVE DATA SEQUENCE FDQKGTAVSL EEKPLQPKSN YAVTGLYFYD NSVVEMAKNL KPSARGELEI DATA SEQUENCE TDINRIYMEQ GRLSVAMMGR GYAWLDTGTH QSLIEASNFI ATIEERQGLK DATA SEQUENCE VSCPEEIAFR KNFINAQQVI ELAGPLSKND YGKYLLKMV 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 0.000 176.320 176.300 0.034 0.000 1.140 1 M CA 0.000 55.315 55.300 0.025 0.000 0.988 1 M CB 0.000 32.616 32.600 0.027 0.000 1.302 2 K N 1.601 122.020 120.400 0.033 0.000 2.270 2 K HA 0.405 4.726 4.320 0.001 0.000 0.276 2 K C -0.490 176.150 176.600 0.067 0.000 1.023 2 K CA -0.283 56.032 56.287 0.047 0.000 0.955 2 K CB 1.174 33.698 32.500 0.040 0.000 0.975 2 K HN 0.660 nan 8.250 nan 0.000 0.471 3 T N 3.824 118.445 114.554 0.112 0.000 2.799 3 T HA 0.102 4.453 4.350 0.001 0.000 0.296 3 T C 0.843 175.607 174.700 0.106 0.000 0.947 3 T CA -0.143 62.039 62.100 0.137 0.000 1.141 3 T CB 0.399 69.429 68.868 0.270 0.000 0.891 3 T HN 0.347 nan 8.240 nan 0.000 0.533 4 R N 1.989 122.521 120.500 0.053 0.000 2.549 4 R HA 0.226 4.566 4.340 0.001 0.000 0.344 4 R C -0.003 176.302 176.300 0.008 0.000 0.979 4 R CA -0.072 56.045 56.100 0.029 0.000 1.140 4 R CB 0.693 30.997 30.300 0.007 0.000 1.377 4 R HN 0.512 nan 8.270 nan 0.000 0.541 5 K N -0.086 120.320 120.400 0.009 0.000 2.318 5 K HA 0.675 4.995 4.320 0.001 0.000 0.249 5 K C -0.281 176.389 176.600 0.116 0.000 0.942 5 K CA -0.674 55.634 56.287 0.036 0.000 0.808 5 K CB 2.604 34.998 32.500 -0.176 0.000 1.189 5 K HN 0.056 nan 8.250 nan 0.000 0.428 6 G N 1.475 110.416 108.800 0.235 0.000 2.690 6 G HA2 0.657 4.618 3.960 0.001 0.000 0.293 6 G HA3 0.657 4.618 3.960 0.001 0.000 0.293 6 G C -1.375 173.585 174.900 0.101 0.000 1.399 6 G CA -0.610 44.553 45.100 0.105 0.000 0.890 6 G HN 0.440 nan 8.290 nan 0.000 0.485 7 I N 0.937 121.509 120.570 0.003 0.000 2.498 7 I HA 0.415 4.586 4.170 0.001 0.000 0.290 7 I C -0.624 175.424 176.117 -0.114 0.000 1.032 7 I CA -0.740 60.491 61.300 -0.115 0.000 1.073 7 I CB 2.344 40.265 38.000 -0.130 0.000 1.251 7 I HN 0.199 nan 8.210 nan 0.000 0.426 8 I N 6.566 127.042 120.570 -0.155 0.000 2.330 8 I HA 0.240 4.411 4.170 0.001 0.000 0.289 8 I C -0.662 175.371 176.117 -0.141 0.000 1.001 8 I CA -0.742 60.490 61.300 -0.114 0.000 1.193 8 I CB 1.756 39.684 38.000 -0.121 0.000 1.345 8 I HN 0.314 nan 8.210 nan 0.000 0.461 9 L N 7.632 128.803 121.223 -0.087 0.000 2.268 9 L HA 0.539 4.880 4.340 0.001 0.000 0.289 9 L C 0.359 177.185 176.870 -0.073 0.000 1.064 9 L CA 0.231 55.017 54.840 -0.089 0.000 0.824 9 L CB 0.811 42.838 42.059 -0.054 0.000 1.202 9 L HN 0.686 nan 8.230 nan 0.000 0.433 10 A N 4.244 126.985 122.820 -0.133 0.000 3.105 10 A HA 0.718 5.039 4.320 0.001 0.000 0.297 10 A C 0.489 178.044 177.584 -0.048 0.000 0.977 10 A CA 0.078 52.032 52.037 -0.139 0.000 1.020 10 A CB -0.362 18.400 19.000 -0.395 0.000 1.098 10 A HN 0.765 nan 8.150 nan 0.000 0.497 11 G N -0.330 108.470 108.800 -0.000 0.000 2.773 11 G HA2 0.698 4.659 3.960 0.001 0.000 0.186 11 G HA3 0.698 4.659 3.960 0.001 0.000 0.186 11 G C 0.596 175.531 174.900 0.057 0.000 1.411 11 G CA -0.227 44.901 45.100 0.047 0.000 1.054 11 G HN 1.835 nan 8.290 nan 0.000 0.579 12 G N -2.127 106.700 108.800 0.045 0.000 2.719 12 G HA2 0.226 4.186 3.960 0.001 0.000 0.686 12 G HA3 0.226 4.186 3.960 0.001 0.000 0.686 12 G C 0.710 175.632 174.900 0.037 0.000 1.201 12 G CA 0.688 45.805 45.100 0.029 0.000 0.768 12 G HN 1.746 nan 8.290 nan 0.000 0.629 13 S N 0.174 115.880 115.700 0.010 0.000 2.528 13 S HA 0.409 4.880 4.470 0.001 0.000 0.219 13 S C 2.264 176.848 174.600 -0.027 0.000 0.985 13 S CA 1.273 59.486 58.200 0.022 0.000 0.914 13 S CB 0.392 63.610 63.200 0.029 0.000 0.776 13 S HN 2.881 nan 8.310 nan 0.000 0.526 14 G N 1.638 110.382 108.800 -0.095 0.000 2.148 14 G HA2 -0.376 3.585 3.960 0.001 0.000 0.254 14 G HA3 -0.376 3.585 3.960 0.001 0.000 0.254 14 G C 0.971 175.575 174.900 -0.493 0.000 0.981 14 G CA 1.084 46.083 45.100 -0.169 0.000 0.670 14 G HN 1.053 nan 8.290 nan 0.000 0.528 15 T N -1.432 112.721 114.554 -0.668 0.000 2.721 15 T HA -0.220 4.131 4.350 0.001 0.000 0.268 15 T C 2.100 176.392 174.700 -0.680 0.000 1.038 15 T CA 1.780 63.211 62.100 -1.115 0.000 1.145 15 T CB -0.336 68.245 68.868 -0.479 0.000 0.858 15 T HN 0.586 nan 8.240 nan 0.000 0.459 16 R N 0.571 120.850 120.500 -0.368 0.000 2.193 16 R HA 0.189 4.529 4.340 0.001 0.000 0.229 16 R C 1.880 178.036 176.300 -0.239 0.000 1.110 16 R CA 0.976 56.931 56.100 -0.241 0.000 0.988 16 R CB -0.356 29.835 30.300 -0.181 0.000 0.871 16 R HN 0.435 nan 8.270 nan 0.000 0.458 17 L N 0.237 121.325 121.223 -0.224 0.000 2.769 17 L HA 0.185 4.525 4.340 0.001 0.000 0.240 17 L C -0.332 176.655 176.870 0.196 0.000 1.163 17 L CA -0.633 54.140 54.840 -0.112 0.000 0.962 17 L CB 0.116 42.151 42.059 -0.040 0.000 1.258 17 L HN 0.026 nan 8.230 nan 0.000 0.513 18 Y N 1.796 122.147 120.300 0.085 0.000 2.683 18 Y HA -0.002 4.549 4.550 0.001 0.000 0.340 18 Y C -0.941 175.069 175.900 0.183 0.000 1.245 18 Y CA -2.140 56.024 58.100 0.106 0.000 1.485 18 Y CB -0.162 38.332 38.460 0.056 0.000 1.328 18 Y HN 0.036 nan 8.280 nan 0.000 0.603 19 P HA -0.010 nan 4.420 nan 0.000 0.255 19 P C 0.930 178.316 177.300 0.144 0.000 1.248 19 P CA 0.645 63.832 63.100 0.146 0.000 0.807 19 P CB 0.106 31.817 31.700 0.017 0.000 1.150 20 V N -1.456 118.567 119.914 0.182 0.000 2.913 20 V HA -0.046 4.074 4.120 0.001 0.000 0.260 20 V C 1.659 177.837 176.094 0.140 0.000 1.098 20 V CA 2.073 64.446 62.300 0.121 0.000 1.121 20 V CB -2.163 29.722 31.823 0.103 0.000 0.714 20 V HN 0.200 nan 8.190 nan 0.000 0.487 21 T N -4.596 110.096 114.554 0.231 0.000 3.092 21 T HA 0.302 4.653 4.350 0.001 0.000 0.258 21 T C 1.494 176.372 174.700 0.298 0.000 1.031 21 T CA -0.057 62.175 62.100 0.221 0.000 0.925 21 T CB 0.315 69.285 68.868 0.171 0.000 1.036 21 T HN 0.192 nan 8.240 nan 0.000 0.544 22 M N 1.806 121.535 119.600 0.216 0.000 2.117 22 M HA 0.199 4.679 4.480 0.001 0.000 0.262 22 M C 2.153 178.467 176.300 0.024 0.000 1.065 22 M CA 1.496 56.801 55.300 0.009 0.000 1.114 22 M CB -0.823 31.661 32.600 -0.194 0.000 1.361 22 M HN 0.542 nan 8.290 nan 0.000 0.408 23 A N -0.923 121.910 122.820 0.022 0.000 2.508 23 A HA 0.429 4.750 4.320 0.001 0.000 0.257 23 A C 0.176 177.762 177.584 0.005 0.000 1.226 23 A CA -0.223 51.816 52.037 0.003 0.000 0.947 23 A CB 0.488 19.477 19.000 -0.018 0.000 1.079 23 A HN 0.169 nan 8.150 nan 0.000 0.531 24 V N 0.728 120.659 119.914 0.029 0.000 2.638 24 V HA 0.348 4.468 4.120 0.001 0.000 0.306 24 V C -0.066 176.047 176.094 0.032 0.000 1.052 24 V CA -0.845 61.460 62.300 0.008 0.000 0.885 24 V CB 1.836 33.665 31.823 0.010 0.000 0.999 24 V HN 0.271 nan 8.190 nan 0.000 0.424 25 S N 2.381 118.080 115.700 -0.001 0.000 2.549 25 S HA 0.042 4.513 4.470 0.001 0.000 0.283 25 S C 1.119 175.778 174.600 0.097 0.000 1.320 25 S CA -0.133 58.105 58.200 0.062 0.000 1.058 25 S CB 1.051 64.288 63.200 0.061 0.000 0.882 25 S HN 0.901 nan 8.310 nan 0.000 0.498 26 Q N 1.863 121.732 119.800 0.114 0.000 2.112 26 Q HA -0.274 4.067 4.340 0.001 0.000 0.206 26 Q C 1.175 177.257 176.000 0.138 0.000 0.987 26 Q CA 1.734 57.596 55.803 0.098 0.000 0.858 26 Q CB -0.136 28.641 28.738 0.065 0.000 0.905 26 Q HN 0.714 nan 8.270 nan 0.000 0.420 27 Q N -0.125 119.818 119.800 0.237 0.000 2.515 27 Q HA 0.049 4.390 4.340 0.001 0.000 0.212 27 Q C 1.373 177.582 176.000 0.350 0.000 0.970 27 Q CA 0.587 56.576 55.803 0.310 0.000 0.941 27 Q CB 0.232 29.182 28.738 0.352 0.000 0.998 27 Q HN 0.415 nan 8.270 nan 0.000 0.518 28 L N -0.629 120.718 121.223 0.205 0.000 2.554 28 L HA 0.177 4.518 4.340 0.001 0.000 0.225 28 L C 0.179 177.078 176.870 0.048 0.000 1.104 28 L CA -0.217 54.674 54.840 0.084 0.000 0.866 28 L CB 0.137 42.143 42.059 -0.088 0.000 1.047 28 L HN 0.180 nan 8.230 nan 0.000 0.468 29 L N 2.252 123.513 121.223 0.064 0.000 2.483 29 L HA 0.110 4.451 4.340 0.001 0.000 0.276 29 L C -1.852 175.043 176.870 0.041 0.000 1.213 29 L CA -1.431 53.433 54.840 0.041 0.000 0.843 29 L CB -0.025 42.063 42.059 0.048 0.000 1.107 29 L HN -0.141 nan 8.230 nan 0.000 0.487 30 P HA 0.146 nan 4.420 nan 0.000 0.278 30 P C -0.921 176.414 177.300 0.058 0.000 1.238 30 P CA -0.214 62.900 63.100 0.023 0.000 0.794 30 P CB 1.448 33.138 31.700 -0.016 0.000 0.955 31 I N 5.063 125.702 120.570 0.115 0.000 2.502 31 I HA 0.089 4.260 4.170 0.001 0.000 0.276 31 I C 0.830 177.096 176.117 0.249 0.000 1.057 31 I CA -0.352 61.002 61.300 0.091 0.000 1.163 31 I CB -0.404 37.514 38.000 -0.137 0.000 1.288 31 I HN 0.578 nan 8.210 nan 0.000 0.479 32 Y N 5.532 125.862 120.300 0.051 0.000 2.783 32 Y HA -0.452 4.099 4.550 0.001 0.000 0.474 32 Y C 0.937 176.869 175.900 0.053 0.000 1.132 32 Y CA 2.400 60.532 58.100 0.054 0.000 2.790 32 Y CB -0.861 37.640 38.460 0.069 0.000 1.128 32 Y HN 0.641 nan 8.280 nan 0.000 0.608 33 D N 1.622 121.850 120.400 -0.287 0.000 2.431 33 D HA 0.227 4.867 4.640 0.001 0.000 0.213 33 D C -0.019 176.153 176.300 -0.213 0.000 1.130 33 D CA 0.567 54.322 54.000 -0.408 0.000 0.834 33 D CB 0.109 40.605 40.800 -0.507 0.000 0.985 33 D HN 0.710 nan 8.370 nan 0.000 0.504 34 K N -1.062 119.274 120.400 -0.107 0.000 2.556 34 K HA 0.554 4.874 4.320 0.001 0.000 0.274 34 K C -3.478 173.017 176.600 -0.175 0.000 0.966 34 K CA -1.913 54.196 56.287 -0.297 0.000 0.865 34 K CB 1.472 33.812 32.500 -0.266 0.000 1.444 34 K HN -0.356 nan 8.250 nan 0.000 0.433 35 P HA -0.023 nan 4.420 nan 0.000 0.267 35 P C 0.657 178.044 177.300 0.145 0.000 1.200 35 P CA -0.247 62.775 63.100 -0.129 0.000 0.772 35 P CB 0.477 32.054 31.700 -0.206 0.000 0.855 36 M N 3.338 123.077 119.600 0.232 0.000 2.106 36 M HA -0.209 4.271 4.480 0.001 0.000 0.259 36 M C 1.631 178.204 176.300 0.455 0.000 1.068 36 M CA 2.015 57.521 55.300 0.342 0.000 1.100 36 M CB -0.525 32.181 32.600 0.177 0.000 1.351 36 M HN 0.272 nan 8.290 nan 0.000 0.404 37 I N 0.118 120.919 120.570 0.385 0.000 2.530 37 I HA -0.292 3.879 4.170 0.001 0.000 0.257 37 I C 1.488 177.863 176.117 0.430 0.000 1.179 37 I CA 1.437 62.964 61.300 0.378 0.000 1.440 37 I CB -0.414 37.833 38.000 0.411 0.000 1.087 37 I HN 0.339 nan 8.210 nan 0.000 0.440 38 Y N -0.440 119.964 120.300 0.174 0.000 2.333 38 Y HA -0.243 4.307 4.550 0.001 0.000 0.290 38 Y C 2.149 177.991 175.900 -0.097 0.000 1.144 38 Y CA 1.165 59.264 58.100 -0.002 0.000 1.228 38 Y CB -1.209 37.164 38.460 -0.145 0.000 0.985 38 Y HN 0.267 nan 8.280 nan 0.000 0.542 39 Y N 0.164 120.626 120.300 0.270 0.000 2.092 39 Y HA -0.132 4.419 4.550 0.001 0.000 0.282 39 Y C 0.082 176.093 175.900 0.185 0.000 1.126 39 Y CA 1.401 59.626 58.100 0.209 0.000 1.111 39 Y CB -2.081 36.492 38.460 0.189 0.000 0.987 39 Y HN 0.032 nan 8.280 nan 0.000 0.489 40 P HA -0.157 nan 4.420 nan 0.000 0.220 40 P C 1.768 179.144 177.300 0.126 0.000 1.148 40 P CA 1.235 64.473 63.100 0.231 0.000 0.803 40 P CB 0.038 31.857 31.700 0.199 0.000 0.782 41 L N 0.577 121.869 121.223 0.115 0.000 2.017 41 L HA -0.093 4.247 4.340 0.001 0.000 0.208 41 L C 2.416 179.304 176.870 0.030 0.000 1.073 41 L CA 2.057 56.934 54.840 0.061 0.000 0.745 41 L CB -1.471 40.627 42.059 0.065 0.000 0.894 41 L HN -0.151 nan 8.230 nan 0.000 0.432 42 S N -1.001 114.704 115.700 0.008 0.000 2.382 42 S HA -0.187 4.284 4.470 0.001 0.000 0.228 42 S C 1.782 176.398 174.600 0.026 0.000 1.027 42 S CA 1.619 59.808 58.200 -0.018 0.000 0.991 42 S CB -0.598 62.576 63.200 -0.043 0.000 0.823 42 S HN 0.618 nan 8.310 nan 0.000 0.469 43 T N 3.060 117.649 114.554 0.059 0.000 2.684 43 T HA -0.027 4.323 4.350 0.001 0.000 0.267 43 T C 1.743 176.434 174.700 -0.014 0.000 1.036 43 T CA 1.110 63.219 62.100 0.015 0.000 1.148 43 T CB -0.479 68.385 68.868 -0.007 0.000 0.863 43 T HN 0.277 nan 8.240 nan 0.000 0.436 44 L N 0.119 121.338 121.223 -0.007 0.000 2.046 44 L HA -0.083 4.258 4.340 0.001 0.000 0.208 44 L C 2.734 179.644 176.870 0.068 0.000 1.077 44 L CA 1.332 56.172 54.840 0.000 0.000 0.747 44 L CB -0.608 41.442 42.059 -0.015 0.000 0.896 44 L HN 0.309 nan 8.230 nan 0.000 0.432 45 M N -0.395 119.260 119.600 0.092 0.000 2.108 45 M HA -0.248 4.233 4.480 0.001 0.000 0.261 45 M C 2.238 178.631 176.300 0.156 0.000 1.066 45 M CA 1.804 57.220 55.300 0.194 0.000 1.107 45 M CB -0.448 32.263 32.600 0.184 0.000 1.356 45 M HN 0.221 nan 8.290 nan 0.000 0.406 46 L N -0.364 120.894 121.223 0.058 0.000 2.353 46 L HA -0.116 4.225 4.340 0.001 0.000 0.220 46 L C 2.376 179.271 176.870 0.042 0.000 1.133 46 L CA 0.529 55.379 54.840 0.017 0.000 0.798 46 L CB -0.623 41.428 42.059 -0.014 0.000 0.922 46 L HN 0.291 nan 8.230 nan 0.000 0.445 47 A N -0.756 122.116 122.820 0.086 0.000 2.275 47 A HA 0.354 4.675 4.320 0.001 0.000 0.212 47 A C 1.729 179.398 177.584 0.141 0.000 1.201 47 A CA 0.648 52.760 52.037 0.124 0.000 0.843 47 A CB -0.166 18.984 19.000 0.251 0.000 0.873 47 A HN 0.468 nan 8.150 nan 0.000 0.492 48 G N -0.751 108.151 108.800 0.170 0.000 2.157 48 G HA2 -0.212 3.749 3.960 0.001 0.000 0.248 48 G HA3 -0.212 3.749 3.960 0.001 0.000 0.248 48 G C 0.099 175.091 174.900 0.153 0.000 0.979 48 G CA 0.189 45.419 45.100 0.217 0.000 0.650 48 G HN 0.453 nan 8.290 nan 0.000 0.529 49 I N 0.630 121.275 120.570 0.126 0.000 2.396 49 I HA 0.313 4.484 4.170 0.001 0.000 0.289 49 I C 1.569 177.692 176.117 0.009 0.000 1.056 49 I CA -0.289 61.046 61.300 0.059 0.000 1.365 49 I CB 0.939 38.970 38.000 0.053 0.000 1.407 49 I HN 0.070 nan 8.210 nan 0.000 0.509 50 R N 2.560 123.020 120.500 -0.068 0.000 2.419 50 R HA 0.112 4.453 4.340 0.001 0.000 0.235 50 R C -0.370 175.901 176.300 -0.049 0.000 0.899 50 R CA -0.136 55.879 56.100 -0.142 0.000 1.048 50 R CB 0.399 30.485 30.300 -0.357 0.000 1.182 50 R HN 0.524 nan 8.270 nan 0.000 0.544 51 D N 1.182 121.592 120.400 0.017 0.000 2.427 51 D HA 0.350 4.991 4.640 0.001 0.000 0.226 51 D C -0.859 175.589 176.300 0.247 0.000 1.076 51 D CA -0.176 53.889 54.000 0.109 0.000 0.849 51 D CB 0.529 41.370 40.800 0.067 0.000 1.052 51 D HN -0.011 nan 8.370 nan 0.000 0.515 52 I N 3.239 123.894 120.570 0.141 0.000 2.582 52 I HA 0.314 4.485 4.170 0.001 0.000 0.292 52 I C -1.008 174.869 176.117 -0.400 0.000 1.066 52 I CA -1.311 59.976 61.300 -0.022 0.000 1.053 52 I CB 2.216 40.180 38.000 -0.060 0.000 1.241 52 I HN 0.235 nan 8.210 nan 0.000 0.421 53 L N 7.497 128.266 121.223 -0.756 0.000 2.296 53 L HA 0.623 4.963 4.340 0.001 0.000 0.286 53 L C -1.034 175.498 176.870 -0.563 0.000 1.023 53 L CA 0.008 54.283 54.840 -0.942 0.000 0.812 53 L CB 1.120 42.279 42.059 -1.500 0.000 1.223 53 L HN 0.407 nan 8.230 nan 0.000 0.421 54 I N 6.411 126.656 120.570 -0.540 0.000 2.354 54 I HA 0.401 4.572 4.170 0.001 0.000 0.292 54 I C -0.519 175.449 176.117 -0.247 0.000 0.989 54 I CA -0.390 60.678 61.300 -0.387 0.000 1.188 54 I CB 1.454 39.202 38.000 -0.420 0.000 1.342 54 I HN 0.536 nan 8.210 nan 0.000 0.457 55 I N 5.309 125.757 120.570 -0.204 0.000 2.404 55 I HA 0.453 4.623 4.170 0.001 0.000 0.293 55 I C 0.063 176.124 176.117 -0.093 0.000 0.992 55 I CA -0.026 61.202 61.300 -0.120 0.000 1.149 55 I CB 1.976 39.898 38.000 -0.130 0.000 1.315 55 I HN 0.542 nan 8.210 nan 0.000 0.446 56 S N 2.774 118.474 115.700 -0.001 0.000 2.819 56 S HA 0.547 5.018 4.470 0.001 0.000 0.299 56 S C -0.432 174.222 174.600 0.089 0.000 1.192 56 S CA -0.443 57.792 58.200 0.059 0.000 0.847 56 S CB 1.599 64.915 63.200 0.193 0.000 1.224 56 S HN 0.722 nan 8.310 nan 0.000 0.537 57 T N 0.610 115.237 114.554 0.122 0.000 2.828 57 T HA 0.408 4.759 4.350 0.001 0.000 0.290 57 T C -2.092 172.660 174.700 0.087 0.000 1.019 57 T CA -0.934 61.219 62.100 0.088 0.000 1.031 57 T CB 0.299 69.218 68.868 0.085 0.000 1.001 57 T HN 0.316 nan 8.240 nan 0.000 0.531 58 P HA -0.136 nan 4.420 nan 0.000 0.215 58 P C 1.624 178.950 177.300 0.044 0.000 1.157 58 P CA 1.271 64.399 63.100 0.047 0.000 0.874 58 P CB -0.009 31.710 31.700 0.033 0.000 0.790 59 Q N -0.658 119.167 119.800 0.041 0.000 2.084 59 Q HA -0.146 4.195 4.340 0.001 0.000 0.202 59 Q C 1.779 177.792 176.000 0.021 0.000 0.978 59 Q CA 1.570 57.388 55.803 0.025 0.000 0.844 59 Q CB -0.930 27.823 28.738 0.024 0.000 0.898 59 Q HN 0.322 nan 8.270 nan 0.000 0.426 60 D N -0.654 119.782 120.400 0.060 0.000 2.289 60 D HA -0.035 4.606 4.640 0.001 0.000 0.207 60 D C 1.517 177.901 176.300 0.140 0.000 0.966 60 D CA 0.941 54.975 54.000 0.057 0.000 0.868 60 D CB -0.112 40.785 40.800 0.161 0.000 0.943 60 D HN 0.209 nan 8.370 nan 0.000 0.514 61 T N 1.643 116.320 114.554 0.204 0.000 2.720 61 T HA -0.113 4.238 4.350 0.001 0.000 0.268 61 T C -0.832 173.916 174.700 0.080 0.000 1.037 61 T CA 1.126 63.382 62.100 0.260 0.000 1.144 61 T CB -1.027 67.947 68.868 0.177 0.000 0.864 61 T HN 0.189 nan 8.240 nan 0.000 0.444 62 P HA -0.048 nan 4.420 nan 0.000 0.218 62 P C 1.360 178.577 177.300 -0.138 0.000 1.149 62 P CA 0.996 64.031 63.100 -0.109 0.000 0.817 62 P CB -0.051 31.604 31.700 -0.076 0.000 0.785 63 R N -1.550 118.854 120.500 -0.159 0.000 2.090 63 R HA -0.020 4.321 4.340 0.001 0.000 0.228 63 R C 2.142 178.291 176.300 -0.252 0.000 1.110 63 R CA 1.174 57.130 56.100 -0.239 0.000 0.973 63 R CB -1.207 28.885 30.300 -0.346 0.000 0.869 63 R HN 0.219 nan 8.270 nan 0.000 0.440 64 F N 2.050 121.995 119.950 -0.008 0.000 2.134 64 F HA -0.153 4.375 4.527 0.001 0.000 0.299 64 F C 2.699 178.484 175.800 -0.026 0.000 1.097 64 F CA 1.323 59.366 58.000 0.072 0.000 1.264 64 F CB -0.213 38.907 39.000 0.200 0.000 1.001 64 F HN 0.016 nan 8.300 nan 0.000 0.479 65 Q N -0.113 119.563 119.800 -0.206 0.000 2.084 65 Q HA -0.288 4.053 4.340 0.001 0.000 0.202 65 Q C 2.251 178.133 176.000 -0.196 0.000 0.978 65 Q CA 1.734 57.215 55.803 -0.537 0.000 0.844 65 Q CB -0.376 27.935 28.738 -0.711 0.000 0.898 65 Q HN 0.525 nan 8.270 nan 0.000 0.426 66 Q N 0.549 120.265 119.800 -0.140 0.000 2.124 66 Q HA -0.193 4.148 4.340 0.001 0.000 0.202 66 Q C 2.089 178.065 176.000 -0.040 0.000 0.977 66 Q CA 0.997 56.746 55.803 -0.089 0.000 0.850 66 Q CB -0.015 28.670 28.738 -0.088 0.000 0.901 66 Q HN 0.327 nan 8.270 nan 0.000 0.429 67 L N 0.100 121.324 121.223 0.001 0.000 2.027 67 L HA -0.080 4.261 4.340 0.001 0.000 0.206 67 L C 1.757 178.685 176.870 0.097 0.000 1.074 67 L CA 1.710 56.595 54.840 0.074 0.000 0.745 67 L CB -0.111 42.033 42.059 0.143 0.000 0.898 67 L HN 0.303 nan 8.230 nan 0.000 0.433 68 L N -1.316 119.978 121.223 0.119 0.000 2.556 68 L HA 0.418 4.758 4.340 0.001 0.000 0.226 68 L C 1.483 178.327 176.870 -0.043 0.000 1.089 68 L CA 0.187 55.053 54.840 0.043 0.000 0.864 68 L CB -0.740 41.453 42.059 0.224 0.000 1.067 68 L HN 0.457 nan 8.230 nan 0.000 0.477 69 G N 2.156 110.961 108.800 0.008 0.000 2.564 69 G HA2 -0.403 3.558 3.960 0.001 0.000 0.273 69 G HA3 -0.403 3.558 3.960 0.001 0.000 0.273 69 G C 0.193 175.155 174.900 0.102 0.000 1.242 69 G CA 0.472 45.566 45.100 -0.009 0.000 0.951 69 G HN 0.521 nan 8.290 nan 0.000 0.564 70 D N 0.433 120.858 120.400 0.041 0.000 2.328 70 D HA 0.387 5.028 4.640 0.001 0.000 0.226 70 D C 1.868 178.169 176.300 0.002 0.000 1.066 70 D CA 1.196 55.238 54.000 0.069 0.000 0.861 70 D CB -0.350 40.476 40.800 0.042 0.000 0.912 70 D HN 2.170 nan 8.370 nan 0.000 0.521 71 G N 0.451 109.204 108.800 -0.079 0.000 2.220 71 G HA2 -0.410 3.551 3.960 0.001 0.000 0.269 71 G HA3 -0.410 3.551 3.960 0.001 0.000 0.269 71 G C 1.324 176.171 174.900 -0.089 0.000 0.977 71 G CA 1.033 46.061 45.100 -0.120 0.000 0.634 71 G HN 0.706 nan 8.290 nan 0.000 0.539 72 S N 0.659 116.316 115.700 -0.072 0.000 2.442 72 S HA -0.184 4.287 4.470 0.001 0.000 0.236 72 S C 2.143 176.727 174.600 -0.027 0.000 1.007 72 S CA 1.759 59.943 58.200 -0.028 0.000 0.965 72 S CB -0.282 62.907 63.200 -0.018 0.000 0.773 72 S HN 0.959 nan 8.310 nan 0.000 0.504 73 Q N 0.049 119.763 119.800 -0.143 0.000 2.291 73 Q HA -0.098 4.242 4.340 0.001 0.000 0.205 73 Q C 0.625 176.665 176.000 0.066 0.000 0.970 73 Q CA 0.902 56.627 55.803 -0.130 0.000 0.876 73 Q CB -0.525 28.019 28.738 -0.323 0.000 0.935 73 Q HN 0.841 nan 8.270 nan 0.000 0.455 74 W N 0.262 121.609 121.300 0.078 0.000 2.966 74 W HA 0.507 5.168 4.660 0.001 0.000 0.406 74 W C 0.653 177.262 176.519 0.150 0.000 1.027 74 W CA -0.335 57.083 57.345 0.122 0.000 1.930 74 W CB -0.053 29.469 29.460 0.103 0.000 1.144 74 W HN 0.378 nan 8.180 nan 0.000 0.626 75 G N 1.357 110.305 108.800 0.247 0.000 2.160 75 G HA2 -0.291 3.669 3.960 0.001 0.000 0.251 75 G HA3 -0.291 3.669 3.960 0.001 0.000 0.251 75 G C -0.082 174.802 174.900 -0.026 0.000 1.008 75 G CA 0.232 45.403 45.100 0.117 0.000 0.724 75 G HN 0.193 nan 8.290 nan 0.000 0.514 76 L N -0.759 120.487 121.223 0.039 0.000 2.304 76 L HA 0.650 4.991 4.340 0.001 0.000 0.268 76 L C 0.138 177.004 176.870 -0.007 0.000 1.010 76 L CA -1.315 53.520 54.840 -0.010 0.000 0.813 76 L CB 1.617 43.730 42.059 0.091 0.000 1.315 76 L HN 0.110 nan 8.230 nan 0.000 0.445 77 N N 1.759 120.453 118.700 -0.010 0.000 2.531 77 N HA 0.423 5.164 4.740 0.001 0.000 0.268 77 N C -1.624 173.883 175.510 -0.005 0.000 1.023 77 N CA -0.292 52.761 53.050 0.005 0.000 0.896 77 N CB 0.937 39.436 38.487 0.021 0.000 1.233 77 N HN 0.483 nan 8.380 nan 0.000 0.512 78 L N 3.098 124.299 121.223 -0.037 0.000 2.307 78 L HA 0.462 4.802 4.340 0.001 0.000 0.284 78 L C 0.359 177.100 176.870 -0.215 0.000 1.023 78 L CA -0.689 54.054 54.840 -0.163 0.000 0.810 78 L CB 1.623 43.588 42.059 -0.155 0.000 1.231 78 L HN 0.439 nan 8.230 nan 0.000 0.423 79 Q N 2.169 121.733 119.800 -0.393 0.000 2.496 79 Q HA 0.630 4.971 4.340 0.001 0.000 0.286 79 Q C -1.785 173.851 176.000 -0.607 0.000 1.103 79 Q CA -1.047 54.585 55.803 -0.284 0.000 0.813 79 Q CB 2.373 31.043 28.738 -0.113 0.000 1.444 79 Q HN 0.350 nan 8.270 nan 0.000 0.443 80 Y N -0.567 119.678 120.300 -0.092 0.000 2.512 80 Y HA 0.624 5.175 4.550 0.001 0.000 0.348 80 Y C -0.505 175.351 175.900 -0.073 0.000 0.990 80 Y CA -0.843 57.207 58.100 -0.083 0.000 1.033 80 Y CB 2.724 41.171 38.460 -0.023 0.000 1.259 80 Y HN 0.593 nan 8.280 nan 0.000 0.461 81 K N 0.997 121.430 120.400 0.054 0.000 2.527 81 K HA 0.770 5.091 4.320 0.001 0.000 0.260 81 K C -1.900 174.720 176.600 0.032 0.000 0.937 81 K CA -0.705 55.597 56.287 0.025 0.000 0.826 81 K CB 2.264 34.743 32.500 -0.034 0.000 1.359 81 K HN 0.487 nan 8.250 nan 0.000 0.434 82 V N 2.527 122.462 119.914 0.034 0.000 2.716 82 V HA 0.315 4.436 4.120 0.001 0.000 0.304 82 V C -0.407 175.696 176.094 0.015 0.000 1.053 82 V CA -0.537 61.784 62.300 0.035 0.000 0.984 82 V CB 1.535 33.382 31.823 0.040 0.000 1.021 82 V HN 0.739 nan 8.190 nan 0.000 0.467 83 Q N 4.151 123.961 119.800 0.017 0.000 2.413 83 Q HA 0.337 4.678 4.340 0.001 0.000 0.258 83 Q C -2.112 173.898 176.000 0.017 0.000 1.037 83 Q CA -1.671 54.136 55.803 0.007 0.000 0.764 83 Q CB 2.106 30.842 28.738 -0.004 0.000 1.217 83 Q HN 0.461 nan 8.270 nan 0.000 0.490 84 P HA -0.094 nan 4.420 nan 0.000 0.215 84 P C -0.603 176.708 177.300 0.018 0.000 1.153 84 P CA 0.981 64.092 63.100 0.018 0.000 0.853 84 P CB 0.428 32.137 31.700 0.015 0.000 0.788 85 S N -1.208 114.501 115.700 0.014 0.000 2.541 85 S HA 0.348 4.818 4.470 0.001 0.000 0.280 85 S C -2.737 171.869 174.600 0.010 0.000 1.112 85 S CA -1.182 57.026 58.200 0.014 0.000 0.925 85 S CB 1.928 65.135 63.200 0.012 0.000 1.067 85 S HN 0.001 nan 8.310 nan 0.000 0.479 86 P HA 0.184 nan 4.420 nan 0.000 0.241 86 P C -0.641 176.664 177.300 0.008 0.000 1.760 86 P CA -0.118 62.987 63.100 0.009 0.000 1.081 86 P CB -0.165 31.541 31.700 0.010 0.000 1.975 87 D N 1.170 121.573 120.400 0.006 0.000 2.352 87 D HA 0.185 4.826 4.640 0.001 0.000 0.232 87 D C 1.345 177.651 176.300 0.009 0.000 1.055 87 D CA 0.892 54.897 54.000 0.007 0.000 0.891 87 D CB 0.098 40.902 40.800 0.007 0.000 0.897 87 D HN 0.457 nan 8.370 nan 0.000 0.529 88 G N -0.292 108.513 108.800 0.009 0.000 2.402 88 G HA2 -0.126 3.835 3.960 0.001 0.000 0.666 88 G HA3 -0.126 3.835 3.960 0.001 0.000 0.666 88 G C 0.199 175.104 174.900 0.008 0.000 1.402 88 G CA -0.908 44.201 45.100 0.015 0.000 0.920 88 G HN 0.009 nan 8.290 nan 0.000 0.651 89 L N 1.411 122.647 121.223 0.022 0.000 2.013 89 L HA -0.011 4.330 4.340 0.001 0.000 0.212 89 L C 3.387 180.246 176.870 -0.018 0.000 1.073 89 L CA 3.555 58.400 54.840 0.008 0.000 0.753 89 L CB -0.856 41.229 42.059 0.044 0.000 0.890 89 L HN 1.253 nan 8.230 nan 0.000 0.432 90 A N -1.531 121.316 122.820 0.044 0.000 2.070 90 A HA -0.270 4.050 4.320 0.001 0.000 0.220 90 A C 2.261 179.901 177.584 0.093 0.000 1.159 90 A CA 1.518 53.638 52.037 0.137 0.000 0.656 90 A CB -0.636 18.426 19.000 0.104 0.000 0.800 90 A HN 0.570 nan 8.150 nan 0.000 0.453 91 Q N -0.612 119.192 119.800 0.008 0.000 2.364 91 Q HA -0.033 4.307 4.340 0.001 0.000 0.207 91 Q C 1.990 177.942 176.000 -0.080 0.000 0.970 91 Q CA 0.866 56.663 55.803 -0.009 0.000 0.888 91 Q CB -0.316 28.415 28.738 -0.012 0.000 0.951 91 Q HN 0.665 nan 8.270 nan 0.000 0.469 92 A N 0.061 122.751 122.820 -0.217 0.000 1.940 92 A HA -0.174 4.147 4.320 0.001 0.000 0.219 92 A C 1.483 178.831 177.584 -0.393 0.000 1.176 92 A CA 1.169 52.981 52.037 -0.375 0.000 0.631 92 A CB -0.764 17.879 19.000 -0.595 0.000 0.814 92 A HN 0.519 nan 8.150 nan 0.000 0.446 93 F N -0.488 119.468 119.950 0.009 0.000 2.558 93 F HA 0.079 4.606 4.527 0.001 0.000 0.298 93 F C 1.940 177.748 175.800 0.013 0.000 1.119 93 F CA 0.561 58.571 58.000 0.017 0.000 1.451 93 F CB -0.215 38.774 39.000 -0.018 0.000 1.091 93 F HN 0.138 nan 8.300 nan 0.000 0.563 94 I N -0.349 120.288 120.570 0.112 0.000 2.339 94 I HA -0.188 3.983 4.170 0.001 0.000 0.245 94 I C 2.221 178.363 176.117 0.043 0.000 1.096 94 I CA 1.035 62.378 61.300 0.072 0.000 1.408 94 I CB -0.340 37.688 38.000 0.047 0.000 1.092 94 I HN 0.028 nan 8.210 nan 0.000 0.423 95 I N 1.013 121.589 120.570 0.010 0.000 2.226 95 I HA -0.199 3.972 4.170 0.001 0.000 0.245 95 I C 2.186 178.312 176.117 0.014 0.000 1.100 95 I CA 1.633 62.931 61.300 -0.003 0.000 1.374 95 I CB -0.553 37.426 38.000 -0.036 0.000 1.057 95 I HN 0.260 nan 8.210 nan 0.000 0.413 96 G N -0.229 108.584 108.800 0.022 0.000 3.233 96 G HA2 -0.070 3.890 3.960 0.001 0.000 0.227 96 G HA3 -0.070 3.890 3.960 0.001 0.000 0.227 96 G C 1.239 176.246 174.900 0.178 0.000 1.175 96 G CA -0.084 45.076 45.100 0.101 0.000 0.781 96 G HN 0.419 nan 8.290 nan 0.000 0.542 97 E N 0.495 120.766 120.200 0.117 0.000 2.070 97 E HA -0.219 4.132 4.350 0.001 0.000 0.197 97 E C 2.101 178.737 176.600 0.060 0.000 1.004 97 E CA 1.249 57.704 56.400 0.091 0.000 0.805 97 E CB -0.059 29.676 29.700 0.058 0.000 0.744 97 E HN 0.354 nan 8.360 nan 0.000 0.451 98 E N -0.049 120.192 120.200 0.067 0.000 2.072 98 E HA -0.180 4.170 4.350 0.001 0.000 0.191 98 E C 1.899 178.540 176.600 0.068 0.000 0.985 98 E CA 0.991 57.417 56.400 0.044 0.000 0.801 98 E CB -0.338 29.394 29.700 0.053 0.000 0.750 98 E HN 0.374 nan 8.360 nan 0.000 0.452 99 F N 1.292 121.229 119.950 -0.022 0.000 2.102 99 F HA -0.145 4.382 4.527 0.001 0.000 0.298 99 F C 2.178 177.968 175.800 -0.017 0.000 1.105 99 F CA 1.330 59.316 58.000 -0.022 0.000 1.239 99 F CB -0.344 38.641 39.000 -0.025 0.000 0.991 99 F HN -0.053 nan 8.300 nan 0.000 0.474 100 I N 0.111 120.629 120.570 -0.086 0.000 2.315 100 I HA -0.079 4.092 4.170 0.001 0.000 0.248 100 I C 2.118 178.116 176.117 -0.200 0.000 1.117 100 I CA 0.912 62.106 61.300 -0.178 0.000 1.404 100 I CB -1.331 36.707 38.000 0.064 0.000 1.071 100 I HN 0.474 nan 8.210 nan 0.000 0.419 101 G N 0.904 109.593 108.800 -0.185 0.000 2.622 101 G HA2 -0.377 3.584 3.960 0.001 0.000 0.307 101 G HA3 -0.377 3.584 3.960 0.001 0.000 0.307 101 G C 0.371 175.056 174.900 -0.359 0.000 1.226 101 G CA 0.825 45.734 45.100 -0.318 0.000 0.997 101 G HN 0.565 nan 8.290 nan 0.000 0.551 102 H N 1.697 120.749 119.070 -0.031 0.000 2.520 102 H HA 0.348 4.905 4.556 0.001 0.000 0.284 102 H C 0.101 175.419 175.328 -0.015 0.000 1.037 102 H CA 0.035 56.073 56.048 -0.016 0.000 1.168 102 H CB 0.268 30.021 29.762 -0.013 0.000 1.497 102 H HN 0.326 nan 8.280 nan 0.000 0.547 103 D N 0.607 121.023 120.400 0.026 0.000 2.388 103 D HA 0.070 4.710 4.640 0.001 0.000 0.254 103 D C 0.051 176.371 176.300 0.033 0.000 1.111 103 D CA -0.324 53.685 54.000 0.014 0.000 0.993 103 D CB 1.097 41.865 40.800 -0.052 0.000 1.118 103 D HN 0.141 nan 8.370 nan 0.000 0.502 104 D N -0.267 120.163 120.400 0.049 0.000 2.358 104 D HA 0.271 4.911 4.640 0.001 0.000 0.244 104 D C -0.314 176.038 176.300 0.087 0.000 1.163 104 D CA 0.104 54.157 54.000 0.087 0.000 0.945 104 D CB 0.965 41.825 40.800 0.099 0.000 1.152 104 D HN 0.156 nan 8.370 nan 0.000 0.451 105 C N 0.691 120.075 119.300 0.141 0.000 2.985 105 C HA 0.733 5.194 4.460 0.001 0.000 0.332 105 C C -0.887 174.185 174.990 0.137 0.000 1.164 105 C CA -0.377 58.737 59.018 0.159 0.000 1.347 105 C CB 0.625 28.527 27.740 0.269 0.000 1.764 105 C HN 0.662 nan 8.230 nan 0.000 0.489 106 A N 3.508 126.302 122.820 -0.044 0.000 2.294 106 A HA 0.886 5.207 4.320 0.001 0.000 0.330 106 A C -1.228 176.328 177.584 -0.047 0.000 1.133 106 A CA -0.484 51.342 52.037 -0.352 0.000 0.836 106 A CB 1.208 19.615 19.000 -0.988 0.000 1.190 106 A HN 1.390 nan 8.150 nan 0.000 0.492 107 L N 1.993 123.228 121.223 0.021 0.000 2.410 107 L HA 0.741 5.081 4.340 0.001 0.000 0.270 107 L C -0.802 176.144 176.870 0.127 0.000 0.983 107 L CA -0.487 54.448 54.840 0.159 0.000 0.822 107 L CB 2.082 44.384 42.059 0.405 0.000 1.285 107 L HN 0.947 nan 8.230 nan 0.000 0.409 108 V N 2.898 122.848 119.914 0.059 0.000 2.789 108 V HA 0.614 4.735 4.120 0.001 0.000 0.311 108 V C -0.488 175.688 176.094 0.138 0.000 1.073 108 V CA -0.891 61.455 62.300 0.076 0.000 0.921 108 V CB 1.726 33.549 31.823 0.000 0.000 1.009 108 V HN 0.743 nan 8.190 nan 0.000 0.426 109 L N 3.712 125.068 121.223 0.222 0.000 2.349 109 L HA 0.442 4.783 4.340 0.001 0.000 0.275 109 L C 1.841 178.795 176.870 0.141 0.000 1.115 109 L CA 0.297 55.247 54.840 0.184 0.000 0.820 109 L CB 1.198 43.398 42.059 0.237 0.000 1.135 109 L HN 0.971 nan 8.230 nan 0.000 0.445 110 G N 1.186 110.028 108.800 0.071 0.000 2.470 110 G HA2 -0.226 3.735 3.960 0.001 0.000 0.220 110 G HA3 -0.226 3.735 3.960 0.001 0.000 0.220 110 G C 0.740 175.694 174.900 0.089 0.000 1.121 110 G CA 0.660 45.791 45.100 0.053 0.000 0.766 110 G HN 0.869 nan 8.290 nan 0.000 0.553 111 D N -0.813 119.631 120.400 0.075 0.000 2.463 111 D HA 0.044 4.685 4.640 0.001 0.000 0.224 111 D C 0.067 176.356 176.300 -0.019 0.000 1.174 111 D CA -0.549 53.471 54.000 0.033 0.000 0.829 111 D CB -0.739 40.065 40.800 0.007 0.000 0.993 111 D HN 0.155 nan 8.370 nan 0.000 0.497 112 N N 0.738 119.471 118.700 0.055 0.000 2.419 112 N HA 0.332 5.072 4.740 0.001 0.000 0.277 112 N C -0.604 174.902 175.510 -0.007 0.000 1.006 112 N CA -0.529 52.511 53.050 -0.016 0.000 0.923 112 N CB 1.727 40.367 38.487 0.254 0.000 1.140 112 N HN 0.050 nan 8.380 nan 0.000 0.488 113 I N 3.756 124.178 120.570 -0.247 0.000 2.359 113 I HA 0.297 4.468 4.170 0.001 0.000 0.284 113 I C -0.840 175.209 176.117 -0.114 0.000 1.018 113 I CA -0.534 60.712 61.300 -0.091 0.000 1.173 113 I CB 0.405 38.262 38.000 -0.238 0.000 1.326 113 I HN 0.270 nan 8.210 nan 0.000 0.462 114 F N 6.201 126.288 119.950 0.228 0.000 2.420 114 F HA 0.444 4.972 4.527 0.001 0.000 0.342 114 F C -0.258 175.722 175.800 0.300 0.000 1.113 114 F CA -0.617 57.525 58.000 0.237 0.000 1.059 114 F CB 1.131 40.208 39.000 0.128 0.000 1.128 114 F HN 0.311 nan 8.300 nan 0.000 0.475 115 Y N 1.221 121.723 120.300 0.338 0.000 2.457 115 Y HA 0.758 5.309 4.550 0.001 0.000 0.343 115 Y C -0.554 175.511 175.900 0.274 0.000 0.994 115 Y CA -1.252 57.034 58.100 0.310 0.000 1.031 115 Y CB 2.270 40.949 38.460 0.364 0.000 1.246 115 Y HN 0.730 nan 8.280 nan 0.000 0.449 116 G N 3.853 112.204 108.800 -0.749 0.000 2.093 116 G HA2 0.039 4.000 3.960 0.001 0.000 0.298 116 G HA3 0.039 4.000 3.960 0.001 0.000 0.298 116 G C -0.789 173.742 174.900 -0.615 0.000 1.713 116 G CA -0.394 44.237 45.100 -0.781 0.000 0.907 116 G HN 1.005 nan 8.290 nan 0.000 0.702 117 H N 1.406 120.109 119.070 -0.612 0.000 2.426 117 H HA -0.081 4.476 4.556 0.001 0.000 0.298 117 H C 1.450 176.636 175.328 -0.236 0.000 1.107 117 H CA 2.394 58.239 56.048 -0.338 0.000 1.298 117 H CB 0.519 30.143 29.762 -0.230 0.000 1.377 117 H HN 0.387 nan 8.280 nan 0.000 0.519 118 D N -0.281 119.866 120.400 -0.422 0.000 2.339 118 D HA -0.032 4.609 4.640 0.001 0.000 0.217 118 D C 1.975 178.258 176.300 -0.028 0.000 1.050 118 D CA 0.009 53.859 54.000 -0.250 0.000 0.856 118 D CB 0.061 40.824 40.800 -0.062 0.000 0.922 118 D HN 0.325 nan 8.370 nan 0.000 0.518 119 L N 1.680 122.910 121.223 0.013 0.000 2.043 119 L HA -0.097 4.243 4.340 0.001 0.000 0.212 119 L C -0.894 175.993 176.870 0.028 0.000 1.075 119 L CA 2.168 57.117 54.840 0.181 0.000 0.752 119 L CB -1.164 40.984 42.059 0.149 0.000 0.891 119 L HN -0.054 nan 8.230 nan 0.000 0.432 120 P HA -0.216 nan 4.420 nan 0.000 0.215 120 P C 1.472 178.743 177.300 -0.048 0.000 1.153 120 P CA 1.643 64.708 63.100 -0.059 0.000 0.853 120 P CB -0.046 31.599 31.700 -0.093 0.000 0.788 121 K N -0.565 119.802 120.400 -0.054 0.000 2.057 121 K HA -0.131 4.189 4.320 0.001 0.000 0.206 121 K C 1.957 178.548 176.600 -0.015 0.000 1.050 121 K CA 0.944 57.207 56.287 -0.039 0.000 0.935 121 K CB -0.710 31.763 32.500 -0.044 0.000 0.715 121 K HN -0.054 nan 8.250 nan 0.000 0.439 122 L N 1.187 122.432 121.223 0.037 0.000 2.083 122 L HA -0.102 4.238 4.340 0.001 0.000 0.209 122 L C 2.018 178.913 176.870 0.042 0.000 1.083 122 L CA 1.687 56.565 54.840 0.064 0.000 0.752 122 L CB -0.200 41.963 42.059 0.173 0.000 0.899 122 L HN 0.264 nan 8.230 nan 0.000 0.433 123 M N -1.322 118.288 119.600 0.016 0.000 2.562 123 M HA -0.133 4.348 4.480 0.001 0.000 0.257 123 M C 1.977 178.160 176.300 -0.194 0.000 1.099 123 M CA 0.876 56.110 55.300 -0.110 0.000 1.099 123 M CB -0.271 32.241 32.600 -0.147 0.000 1.427 123 M HN 0.338 nan 8.290 nan 0.000 0.489 124 E N 1.141 121.276 120.200 -0.107 0.000 2.058 124 E HA -0.216 4.134 4.350 0.001 0.000 0.194 124 E C 2.007 178.534 176.600 -0.122 0.000 0.997 124 E CA 1.580 57.923 56.400 -0.094 0.000 0.801 124 E CB 0.068 29.732 29.700 -0.060 0.000 0.746 124 E HN 0.508 nan 8.360 nan 0.000 0.450 125 A N 0.936 123.675 122.820 -0.135 0.000 1.933 125 A HA -0.111 4.209 4.320 0.001 0.000 0.218 125 A C 2.348 179.816 177.584 -0.193 0.000 1.175 125 A CA 1.769 53.721 52.037 -0.142 0.000 0.628 125 A CB -0.697 18.217 19.000 -0.143 0.000 0.814 125 A HN 0.409 nan 8.150 nan 0.000 0.444 126 A N -0.625 122.006 122.820 -0.315 0.000 1.902 126 A HA 0.012 4.332 4.320 0.001 0.000 0.217 126 A C 2.209 179.581 177.584 -0.354 0.000 1.181 126 A CA 1.716 53.473 52.037 -0.467 0.000 0.623 126 A CB -0.875 17.551 19.000 -0.957 0.000 0.818 126 A HN 0.377 nan 8.150 nan 0.000 0.443 127 V N 1.084 120.815 119.914 -0.306 0.000 2.407 127 V HA -0.211 3.909 4.120 0.001 0.000 0.248 127 V C 1.867 177.964 176.094 0.005 0.000 1.055 127 V CA 2.021 64.306 62.300 -0.025 0.000 1.049 127 V CB -0.743 31.092 31.823 0.020 0.000 0.662 127 V HN 0.582 nan 8.190 nan 0.000 0.455 128 N N -0.369 118.306 118.700 -0.041 0.000 2.412 128 N HA 0.005 4.746 4.740 0.001 0.000 0.184 128 N C 0.865 176.362 175.510 -0.022 0.000 1.101 128 N CA 0.074 53.111 53.050 -0.021 0.000 0.881 128 N CB 0.056 38.526 38.487 -0.029 0.000 0.969 128 N HN 0.462 nan 8.380 nan 0.000 0.459 129 K N 1.657 122.034 120.400 -0.039 0.000 2.491 129 K HA -0.102 4.218 4.320 0.001 0.000 0.279 129 K C 0.939 177.540 176.600 0.001 0.000 1.026 129 K CA 0.219 56.487 56.287 -0.031 0.000 1.070 129 K CB 0.728 33.196 32.500 -0.053 0.000 0.887 129 K HN -0.112 nan 8.250 nan 0.000 0.481 130 E N 1.787 121.988 120.200 0.002 0.000 2.107 130 E HA -0.085 4.266 4.350 0.001 0.000 0.191 130 E C -0.199 176.420 176.600 0.032 0.000 0.982 130 E CA 0.982 57.391 56.400 0.016 0.000 0.809 130 E CB 0.290 29.996 29.700 0.010 0.000 0.756 130 E HN 0.628 nan 8.360 nan 0.000 0.459 131 S N -2.881 112.841 115.700 0.036 0.000 2.625 131 S HA 0.742 5.213 4.470 0.001 0.000 0.271 131 S C 0.324 174.970 174.600 0.076 0.000 1.161 131 S CA -0.587 57.654 58.200 0.067 0.000 0.820 131 S CB 1.444 64.684 63.200 0.066 0.000 1.137 131 S HN 0.540 nan 8.310 nan 0.000 0.470 132 G N 0.484 109.375 108.800 0.152 0.000 2.508 132 G HA2 0.439 4.400 3.960 0.001 0.000 0.220 132 G HA3 0.439 4.400 3.960 0.001 0.000 0.220 132 G C -0.211 174.577 174.900 -0.186 0.000 1.287 132 G CA -0.173 45.010 45.100 0.138 0.000 0.916 132 G HN 2.261 nan 8.290 nan 0.000 0.574 133 A N -1.997 120.607 122.820 -0.359 0.000 2.587 133 A HA 0.950 5.270 4.320 0.001 0.000 0.293 133 A C -0.368 177.066 177.584 -0.250 0.000 1.087 133 A CA 0.702 52.471 52.037 -0.446 0.000 0.692 133 A CB 1.778 20.244 19.000 -0.889 0.000 1.291 133 A HN 1.742 nan 8.150 nan 0.000 0.407 134 T N 0.949 115.379 114.554 -0.206 0.000 2.881 134 T HA 0.641 4.991 4.350 0.001 0.000 0.290 134 T C -0.283 174.338 174.700 -0.133 0.000 1.000 134 T CA -0.231 61.745 62.100 -0.207 0.000 0.978 134 T CB 1.202 69.907 68.868 -0.272 0.000 0.997 134 T HN 1.626 nan 8.240 nan 0.000 0.443 135 V N -0.118 119.676 119.914 -0.201 0.000 3.113 135 V HA 0.887 5.007 4.120 0.001 0.000 0.316 135 V C -1.523 174.347 176.094 -0.374 0.000 1.125 135 V CA -1.203 61.064 62.300 -0.056 0.000 1.026 135 V CB 1.708 33.584 31.823 0.088 0.000 1.080 135 V HN 0.697 nan 8.190 nan 0.000 0.444 136 F N 1.159 121.012 119.950 -0.162 0.000 2.460 136 F HA 0.851 5.379 4.527 0.001 0.000 0.341 136 F C 0.566 176.270 175.800 -0.161 0.000 1.130 136 F CA -0.321 57.569 58.000 -0.183 0.000 0.962 136 F CB 1.646 40.498 39.000 -0.248 0.000 1.171 136 F HN 0.906 nan 8.300 nan 0.000 0.436 137 A N 3.474 126.280 122.820 -0.023 0.000 2.303 137 A HA 0.735 5.055 4.320 0.001 0.000 0.317 137 A C -1.972 175.704 177.584 0.153 0.000 1.149 137 A CA -0.512 51.562 52.037 0.062 0.000 0.822 137 A CB 0.800 19.882 19.000 0.136 0.000 1.131 137 A HN 0.706 nan 8.150 nan 0.000 0.493 138 Y N 1.457 121.772 120.300 0.025 0.000 2.441 138 Y HA 0.308 4.859 4.550 0.001 0.000 0.334 138 Y C -0.385 175.606 175.900 0.153 0.000 1.061 138 Y CA -0.736 57.396 58.100 0.053 0.000 1.032 138 Y CB 1.291 39.645 38.460 -0.177 0.000 1.266 138 Y HN 0.836 nan 8.280 nan 0.000 0.441 139 H N 5.866 124.720 119.070 -0.360 0.000 2.848 139 H HA 0.531 5.088 4.556 0.001 0.000 0.317 139 H C -0.761 174.318 175.328 -0.415 0.000 1.046 139 H CA 0.738 56.514 56.048 -0.453 0.000 1.470 139 H CB 0.561 30.056 29.762 -0.445 0.000 1.483 139 H HN 0.637 nan 8.280 nan 0.000 0.548 140 V N 3.062 122.702 119.914 -0.456 0.000 3.126 140 V HA 0.314 4.435 4.120 0.001 0.000 0.314 140 V C 0.574 176.549 176.094 -0.197 0.000 1.138 140 V CA -0.798 61.425 62.300 -0.128 0.000 1.034 140 V CB 2.106 33.969 31.823 0.067 0.000 1.075 140 V HN 0.854 nan 8.190 nan 0.000 0.442 141 N N 0.177 118.872 118.700 -0.008 0.000 2.230 141 N HA 0.072 4.813 4.740 0.001 0.000 0.202 141 N C -0.184 175.339 175.510 0.022 0.000 1.119 141 N CA 0.483 53.529 53.050 -0.006 0.000 0.851 141 N CB 0.069 38.584 38.487 0.048 0.000 0.990 141 N HN 0.935 nan 8.380 nan 0.000 0.497 142 D N -0.701 119.748 120.400 0.082 0.000 2.739 142 D HA 0.290 4.931 4.640 0.001 0.000 0.335 142 D C -2.271 174.143 176.300 0.190 0.000 1.216 142 D CA -1.469 52.593 54.000 0.105 0.000 0.808 142 D CB 1.215 42.076 40.800 0.101 0.000 1.121 142 D HN -0.042 nan 8.370 nan 0.000 0.499 143 P HA -0.187 nan 4.420 nan 0.000 0.218 143 P C 1.558 178.958 177.300 0.166 0.000 1.148 143 P CA 1.265 64.477 63.100 0.188 0.000 0.822 143 P CB 0.208 31.933 31.700 0.043 0.000 0.784 144 E N 0.569 120.811 120.200 0.070 0.000 2.331 144 E HA -0.198 4.152 4.350 0.001 0.000 0.199 144 E C 1.471 178.048 176.600 -0.039 0.000 1.008 144 E CA 1.147 57.559 56.400 0.021 0.000 0.843 144 E CB -0.713 28.987 29.700 -0.000 0.000 0.761 144 E HN 0.332 nan 8.360 nan 0.000 0.507 145 R N -0.669 119.750 120.500 -0.135 0.000 2.297 145 R HA 0.150 4.490 4.340 0.001 0.000 0.197 145 R C 0.150 176.121 176.300 -0.549 0.000 0.943 145 R CA 0.419 56.266 56.100 -0.423 0.000 1.038 145 R CB 0.138 29.987 30.300 -0.753 0.000 0.957 145 R HN 0.189 nan 8.270 nan 0.000 0.484 146 Y N -1.409 118.952 120.300 0.102 0.000 2.790 146 Y HA 0.502 5.053 4.550 0.001 0.000 0.323 146 Y C 0.897 176.868 175.900 0.118 0.000 1.230 146 Y CA -1.568 56.618 58.100 0.144 0.000 1.121 146 Y CB 0.422 39.010 38.460 0.213 0.000 1.328 146 Y HN -0.164 nan 8.280 nan 0.000 0.514 147 G N 0.408 109.418 108.800 0.351 0.000 2.403 147 G HA2 0.469 4.430 3.960 0.001 0.000 0.259 147 G HA3 0.469 4.430 3.960 0.001 0.000 0.259 147 G C -1.349 173.668 174.900 0.195 0.000 1.244 147 G CA -0.221 45.015 45.100 0.226 0.000 0.849 147 G HN 0.328 nan 8.290 nan 0.000 0.532 148 V N 2.652 122.640 119.914 0.124 0.000 2.540 148 V HA 0.455 4.576 4.120 0.001 0.000 0.302 148 V C -0.164 175.937 176.094 0.012 0.000 1.035 148 V CA -0.865 61.485 62.300 0.083 0.000 0.873 148 V CB 1.667 33.534 31.823 0.073 0.000 0.992 148 V HN 0.595 nan 8.190 nan 0.000 0.428 149 V N 4.926 124.815 119.914 -0.042 0.000 2.398 149 V HA 0.569 4.690 4.120 0.001 0.000 0.286 149 V C -0.153 175.725 176.094 -0.360 0.000 1.026 149 V CA -0.205 61.956 62.300 -0.232 0.000 0.868 149 V CB 1.635 33.245 31.823 -0.356 0.000 0.982 149 V HN 1.040 nan 8.190 nan 0.000 0.443 150 E N 5.795 125.790 120.200 -0.341 0.000 2.175 150 E HA 0.468 4.819 4.350 0.001 0.000 0.278 150 E C -1.603 174.773 176.600 -0.373 0.000 0.969 150 E CA -0.563 55.699 56.400 -0.231 0.000 0.796 150 E CB 1.178 30.835 29.700 -0.070 0.000 1.104 150 E HN 0.620 nan 8.360 nan 0.000 0.395 151 F N 2.622 122.591 119.950 0.031 0.000 2.458 151 F HA 0.231 4.759 4.527 0.002 0.000 0.330 151 F C 0.536 176.340 175.800 0.007 0.000 1.082 151 F CA -0.897 57.097 58.000 -0.009 0.000 0.995 151 F CB 1.104 40.070 39.000 -0.057 0.000 1.170 151 F HN 0.492 nan 8.300 nan 0.000 0.478 152 D N 0.395 120.910 120.400 0.193 0.000 2.433 152 D HA 0.163 4.804 4.640 0.001 0.000 0.255 152 D C 0.699 177.057 176.300 0.097 0.000 1.226 152 D CA -0.413 53.654 54.000 0.112 0.000 1.015 152 D CB 0.466 41.307 40.800 0.069 0.000 1.091 152 D HN 0.454 nan 8.370 nan 0.000 0.527 153 Q N -0.430 119.407 119.800 0.061 0.000 2.152 153 Q HA -0.140 4.201 4.340 0.001 0.000 0.206 153 Q C 2.295 178.308 176.000 0.021 0.000 0.985 153 Q CA 3.231 59.057 55.803 0.039 0.000 0.863 153 Q CB -1.081 27.674 28.738 0.028 0.000 0.904 153 Q HN 0.677 nan 8.270 nan 0.000 0.422 154 K N 0.025 120.439 120.400 0.022 0.000 2.148 154 K HA 0.167 4.488 4.320 0.001 0.000 0.204 154 K C 1.569 178.162 176.600 -0.012 0.000 1.050 154 K CA 1.434 57.724 56.287 0.005 0.000 0.942 154 K CB -0.874 31.632 32.500 0.010 0.000 0.724 154 K HN 0.569 nan 8.250 nan 0.000 0.446 155 G N -1.275 107.533 108.800 0.013 0.000 2.159 155 G HA2 -0.121 3.840 3.960 0.001 0.000 0.170 155 G HA3 -0.121 3.840 3.960 0.001 0.000 0.170 155 G C 0.284 175.231 174.900 0.079 0.000 1.007 155 G CA 0.170 45.245 45.100 -0.041 0.000 0.672 155 G HN 0.643 nan 8.290 nan 0.000 0.507 156 T N 1.508 116.142 114.554 0.133 0.000 2.806 156 T HA 0.637 4.988 4.350 0.001 0.000 0.290 156 T C 0.746 175.564 174.700 0.197 0.000 0.966 156 T CA 0.488 62.674 62.100 0.144 0.000 1.060 156 T CB 1.696 70.604 68.868 0.066 0.000 0.927 156 T HN 1.358 nan 8.240 nan 0.000 0.485 157 A N 2.809 125.720 122.820 0.152 0.000 2.515 157 A HA 0.318 4.639 4.320 0.001 0.000 0.263 157 A C 1.389 178.936 177.584 -0.062 0.000 1.096 157 A CA -0.447 51.540 52.037 -0.083 0.000 0.769 157 A CB -0.305 18.615 19.000 -0.134 0.000 1.040 157 A HN 0.931 nan 8.150 nan 0.000 0.505 158 V N 0.802 120.665 119.914 -0.084 0.000 3.523 158 V HA 0.322 4.443 4.120 0.001 0.000 0.255 158 V C 0.672 176.738 176.094 -0.046 0.000 1.226 158 V CA 0.944 63.221 62.300 -0.038 0.000 1.092 158 V CB -1.066 30.754 31.823 -0.005 0.000 0.817 158 V HN 1.253 nan 8.190 nan 0.000 0.458 159 S N -0.331 115.321 115.700 -0.080 0.000 2.570 159 S HA 0.800 5.271 4.470 0.001 0.000 0.270 159 S C -1.428 173.131 174.600 -0.068 0.000 1.149 159 S CA -0.708 57.460 58.200 -0.052 0.000 0.837 159 S CB 2.263 65.445 63.200 -0.030 0.000 1.124 159 S HN 0.243 nan 8.310 nan 0.000 0.465 160 L N 1.278 122.484 121.223 -0.028 0.000 2.439 160 L HA 0.633 4.974 4.340 0.001 0.000 0.270 160 L C -0.886 175.994 176.870 0.017 0.000 0.972 160 L CA -0.338 54.498 54.840 -0.007 0.000 0.836 160 L CB 2.058 44.127 42.059 0.017 0.000 1.255 160 L HN 0.818 nan 8.230 nan 0.000 0.404 161 E N 1.940 122.158 120.200 0.029 0.000 2.272 161 E HA 0.308 4.658 4.350 0.001 0.000 0.269 161 E C -1.375 175.262 176.600 0.060 0.000 0.877 161 E CA -0.929 55.493 56.400 0.037 0.000 0.755 161 E CB 3.080 32.797 29.700 0.028 0.000 1.192 161 E HN 0.294 nan 8.360 nan 0.000 0.422 162 E N 2.990 123.226 120.200 0.060 0.000 2.105 162 E HA 0.078 4.429 4.350 0.001 0.000 0.285 162 E C -1.031 175.604 176.600 0.058 0.000 1.055 162 E CA -0.255 56.191 56.400 0.076 0.000 0.843 162 E CB 0.122 29.863 29.700 0.068 0.000 1.067 162 E HN 0.408 nan 8.360 nan 0.000 0.398 163 K N 3.983 124.424 120.400 0.068 0.000 3.653 163 K HA -0.135 4.186 4.320 0.001 0.000 0.275 163 K C -2.212 174.403 176.600 0.026 0.000 0.962 163 K CA 0.594 56.903 56.287 0.036 0.000 0.773 163 K CB -1.346 31.159 32.500 0.007 0.000 1.463 163 K HN 0.555 nan 8.250 nan 0.000 0.450 164 P HA -0.032 nan 4.420 nan 0.000 0.271 164 P C 0.870 178.180 177.300 0.015 0.000 1.216 164 P CA -0.031 63.083 63.100 0.024 0.000 0.771 164 P CB 0.800 32.517 31.700 0.027 0.000 0.864 165 L N 1.634 122.863 121.223 0.010 0.000 2.141 165 L HA -0.104 4.237 4.340 0.001 0.000 0.209 165 L C 1.360 178.235 176.870 0.008 0.000 1.094 165 L CA 1.492 56.336 54.840 0.006 0.000 0.763 165 L CB -0.339 41.722 42.059 0.004 0.000 0.908 165 L HN 0.453 nan 8.230 nan 0.000 0.437 166 Q N 0.070 119.877 119.800 0.011 0.000 2.700 166 Q HA 0.290 4.631 4.340 0.001 0.000 0.249 166 Q C -2.279 173.730 176.000 0.015 0.000 1.033 166 Q CA -1.916 53.893 55.803 0.011 0.000 0.804 166 Q CB 1.133 29.878 28.738 0.011 0.000 1.164 166 Q HN 0.021 nan 8.270 nan 0.000 0.500 167 P HA -0.075 nan 4.420 nan 0.000 0.264 167 P C 0.076 177.388 177.300 0.020 0.000 1.183 167 P CA 0.310 63.422 63.100 0.020 0.000 0.763 167 P CB 0.751 32.461 31.700 0.018 0.000 0.807 168 K N 0.727 121.141 120.400 0.024 0.000 2.426 168 K HA 0.112 4.433 4.320 0.001 0.000 0.193 168 K C 0.672 177.301 176.600 0.049 0.000 1.028 168 K CA 0.355 56.659 56.287 0.030 0.000 1.047 168 K CB 0.153 32.666 32.500 0.021 0.000 0.821 168 K HN 0.635 nan 8.250 nan 0.000 0.513 169 S N -1.344 114.383 115.700 0.045 0.000 2.655 169 S HA 0.246 4.717 4.470 0.001 0.000 0.266 169 S C -0.753 173.827 174.600 -0.033 0.000 1.149 169 S CA -1.043 57.197 58.200 0.068 0.000 0.818 169 S CB 0.765 64.091 63.200 0.209 0.000 1.130 169 S HN -0.023 nan 8.310 nan 0.000 0.476 170 N N 0.024 118.606 118.700 -0.196 0.000 2.273 170 N HA 0.221 4.961 4.740 0.001 0.000 0.231 170 N C -1.414 173.714 175.510 -0.636 0.000 1.134 170 N CA 0.161 52.938 53.050 -0.455 0.000 0.856 170 N CB 0.130 38.191 38.487 -0.709 0.000 1.068 170 N HN 0.544 nan 8.380 nan 0.000 0.510 171 Y N 1.057 121.322 120.300 -0.058 0.000 2.404 171 Y HA 0.419 4.970 4.550 0.001 0.000 0.344 171 Y C 0.630 176.520 175.900 -0.018 0.000 0.970 171 Y CA -0.826 57.272 58.100 -0.004 0.000 1.180 171 Y CB 0.923 39.486 38.460 0.171 0.000 1.138 171 Y HN -0.039 nan 8.280 nan 0.000 0.510 172 A N 3.101 125.957 122.820 0.060 0.000 2.354 172 A HA 0.534 4.854 4.320 0.001 0.000 0.269 172 A C -0.478 177.078 177.584 -0.046 0.000 1.109 172 A CA -0.594 51.445 52.037 0.003 0.000 0.800 172 A CB 0.398 19.270 19.000 -0.214 0.000 1.045 172 A HN 0.543 nan 8.150 nan 0.000 0.489 173 V N 3.701 123.625 119.914 0.016 0.000 2.353 173 V HA 0.251 4.371 4.120 0.001 0.000 0.264 173 V C 1.096 177.145 176.094 -0.074 0.000 1.049 173 V CA 0.104 62.412 62.300 0.014 0.000 0.896 173 V CB 0.229 32.139 31.823 0.143 0.000 1.025 173 V HN 1.111 nan 8.190 nan 0.000 0.475 174 T N 2.004 116.343 114.554 -0.358 0.000 2.748 174 T HA 0.219 4.570 4.350 0.001 0.000 0.304 174 T C 1.144 175.733 174.700 -0.185 0.000 1.041 174 T CA 0.105 61.859 62.100 -0.576 0.000 1.033 174 T CB 0.988 69.224 68.868 -1.053 0.000 0.995 174 T HN 0.754 nan 8.240 nan 0.000 0.536 175 G N 0.388 109.291 108.800 0.171 0.000 3.471 175 G HA2 0.428 4.389 3.960 0.001 0.000 0.254 175 G HA3 0.428 4.389 3.960 0.001 0.000 0.254 175 G C -0.475 174.371 174.900 -0.089 0.000 1.199 175 G CA -0.346 44.842 45.100 0.146 0.000 1.683 175 G HN 0.691 nan 8.290 nan 0.000 0.625 176 L N 0.477 121.319 121.223 -0.635 0.000 2.439 176 L HA 0.724 5.064 4.340 0.001 0.000 0.270 176 L C -1.825 174.657 176.870 -0.646 0.000 0.972 176 L CA -1.638 52.842 54.840 -0.601 0.000 0.836 176 L CB 1.190 42.663 42.059 -0.976 0.000 1.255 176 L HN 0.161 nan 8.230 nan 0.000 0.404 177 Y N 4.373 124.653 120.300 -0.033 0.000 2.504 177 Y HA 0.662 5.213 4.550 0.001 0.000 0.344 177 Y C -1.119 174.581 175.900 -0.333 0.000 1.023 177 Y CA -0.893 57.141 58.100 -0.111 0.000 1.020 177 Y CB 1.852 40.166 38.460 -0.243 0.000 1.282 177 Y HN 0.358 nan 8.280 nan 0.000 0.454 178 F N 2.478 122.231 119.950 -0.329 0.000 2.449 178 F HA 0.565 5.093 4.527 0.001 0.000 0.342 178 F C -0.857 174.647 175.800 -0.493 0.000 1.127 178 F CA -1.356 56.482 58.000 -0.270 0.000 0.975 178 F CB 0.888 39.833 39.000 -0.091 0.000 1.146 178 F HN 0.382 nan 8.300 nan 0.000 0.444 179 Y N 0.996 121.348 120.300 0.087 0.000 2.509 179 Y HA 0.395 4.945 4.550 0.001 0.000 0.341 179 Y C 0.031 175.934 175.900 0.005 0.000 1.038 179 Y CA -1.389 56.669 58.100 -0.070 0.000 1.089 179 Y CB 1.454 39.825 38.460 -0.148 0.000 1.241 179 Y HN 0.556 nan 8.280 nan 0.000 0.468 180 D N -0.766 119.762 120.400 0.214 0.000 2.451 180 D HA -0.017 4.624 4.640 0.001 0.000 0.259 180 D C 0.585 176.979 176.300 0.157 0.000 1.201 180 D CA -0.524 53.579 54.000 0.171 0.000 1.028 180 D CB 0.372 41.273 40.800 0.169 0.000 1.095 180 D HN 0.583 nan 8.370 nan 0.000 0.539 181 N N -0.714 118.052 118.700 0.110 0.000 2.443 181 N HA -0.189 4.552 4.740 0.001 0.000 0.184 181 N C 1.187 176.723 175.510 0.044 0.000 1.037 181 N CA 1.030 54.126 53.050 0.077 0.000 0.896 181 N CB 0.009 38.545 38.487 0.081 0.000 0.959 181 N HN 0.488 nan 8.380 nan 0.000 0.442 182 S N -0.484 115.247 115.700 0.052 0.000 2.555 182 S HA -0.039 4.432 4.470 0.001 0.000 0.230 182 S C 1.932 176.470 174.600 -0.103 0.000 0.978 182 S CA 0.356 58.545 58.200 -0.018 0.000 0.934 182 S CB -0.213 62.965 63.200 -0.037 0.000 0.766 182 S HN 0.140 nan 8.310 nan 0.000 0.533 183 V N 1.405 121.249 119.914 -0.117 0.000 2.594 183 V HA -0.110 4.010 4.120 0.001 0.000 0.253 183 V C 2.250 178.143 176.094 -0.335 0.000 1.069 183 V CA 1.677 63.757 62.300 -0.366 0.000 1.082 183 V CB -0.484 30.868 31.823 -0.786 0.000 0.680 183 V HN 0.507 nan 8.190 nan 0.000 0.469 184 V N 0.020 119.834 119.914 -0.166 0.000 2.261 184 V HA -0.188 3.932 4.120 0.001 0.000 0.246 184 V C 2.680 178.750 176.094 -0.039 0.000 1.047 184 V CA 2.278 64.557 62.300 -0.035 0.000 1.015 184 V CB -0.737 31.104 31.823 0.030 0.000 0.642 184 V HN 0.543 nan 8.190 nan 0.000 0.446 185 E N -0.415 119.752 120.200 -0.054 0.000 2.110 185 E HA -0.176 4.175 4.350 0.001 0.000 0.193 185 E C 2.184 178.737 176.600 -0.079 0.000 0.988 185 E CA 1.308 57.678 56.400 -0.051 0.000 0.804 185 E CB -0.331 29.341 29.700 -0.047 0.000 0.745 185 E HN 0.573 nan 8.360 nan 0.000 0.458 186 M N 0.097 119.617 119.600 -0.134 0.000 2.080 186 M HA -0.163 4.318 4.480 0.001 0.000 0.260 186 M C 2.404 178.639 176.300 -0.109 0.000 1.068 186 M CA 1.701 56.906 55.300 -0.158 0.000 1.109 186 M CB -0.375 32.071 32.600 -0.258 0.000 1.342 186 M HN 0.058 nan 8.290 nan 0.000 0.405 187 A N 0.641 123.404 122.820 -0.095 0.000 1.902 187 A HA -0.180 4.141 4.320 0.001 0.000 0.217 187 A C 2.051 179.637 177.584 0.003 0.000 1.181 187 A CA 1.771 53.800 52.037 -0.014 0.000 0.623 187 A CB -0.559 18.497 19.000 0.094 0.000 0.818 187 A HN 0.450 nan 8.150 nan 0.000 0.443 188 K N -0.181 120.218 120.400 -0.001 0.000 2.362 188 K HA -0.024 4.297 4.320 0.001 0.000 0.200 188 K C 1.008 177.603 176.600 -0.009 0.000 1.046 188 K CA 1.015 57.303 56.287 0.002 0.000 0.952 188 K CB -0.052 32.451 32.500 0.004 0.000 0.753 188 K HN 0.406 nan 8.250 nan 0.000 0.466 189 N N 0.284 118.970 118.700 -0.024 0.000 2.325 189 N HA 0.068 4.809 4.740 0.001 0.000 0.182 189 N C 0.158 175.653 175.510 -0.026 0.000 1.088 189 N CA 0.122 53.156 53.050 -0.027 0.000 0.879 189 N CB 0.450 38.912 38.487 -0.040 0.000 0.983 189 N HN 0.092 nan 8.380 nan 0.000 0.471 190 L N 1.557 122.765 121.223 -0.024 0.000 2.461 190 L HA 0.081 4.421 4.340 0.001 0.000 0.272 190 L C 0.615 177.480 176.870 -0.010 0.000 1.197 190 L CA 0.495 55.323 54.840 -0.019 0.000 0.836 190 L CB 0.485 42.535 42.059 -0.014 0.000 1.105 190 L HN -0.193 nan 8.230 nan 0.000 0.477 191 K N 2.665 123.060 120.400 -0.009 0.000 2.156 191 K HA 0.437 4.758 4.320 0.001 0.000 0.254 191 K C -2.332 174.268 176.600 -0.000 0.000 0.950 191 K CA -1.799 54.485 56.287 -0.004 0.000 0.849 191 K CB 1.328 33.825 32.500 -0.005 0.000 1.100 191 K HN 0.275 nan 8.250 nan 0.000 0.434 192 P HA -0.063 nan 4.420 nan 0.000 0.266 192 P C -0.303 177.000 177.300 0.005 0.000 1.195 192 P CA -0.025 63.078 63.100 0.005 0.000 0.768 192 P CB 0.668 32.372 31.700 0.005 0.000 0.838 193 S N 1.847 117.552 115.700 0.008 0.000 2.625 193 S HA 0.362 4.833 4.470 0.001 0.000 0.262 193 S C 1.533 176.138 174.600 0.007 0.000 1.223 193 S CA 0.027 58.232 58.200 0.009 0.000 0.993 193 S CB -0.128 63.080 63.200 0.013 0.000 1.051 193 S HN 0.425 nan 8.310 nan 0.000 0.562 194 A N 0.951 123.775 122.820 0.007 0.000 1.972 194 A HA -0.103 4.218 4.320 0.001 0.000 0.219 194 A C 2.191 179.778 177.584 0.005 0.000 1.169 194 A CA 1.537 53.577 52.037 0.005 0.000 0.635 194 A CB -0.943 18.060 19.000 0.005 0.000 0.810 194 A HN 0.900 nan 8.150 nan 0.000 0.446 195 R N -0.864 119.640 120.500 0.006 0.000 2.335 195 R HA 0.341 4.682 4.340 0.001 0.000 0.223 195 R C 0.939 177.243 176.300 0.006 0.000 0.940 195 R CA 0.560 56.663 56.100 0.005 0.000 1.086 195 R CB -0.842 29.461 30.300 0.005 0.000 1.073 195 R HN 0.704 nan 8.270 nan 0.000 0.504 196 G N 0.608 109.412 108.800 0.007 0.000 2.246 196 G HA2 -0.302 3.659 3.960 0.001 0.000 0.273 196 G HA3 -0.302 3.659 3.960 0.001 0.000 0.273 196 G C -0.587 174.319 174.900 0.009 0.000 1.055 196 G CA 0.361 45.465 45.100 0.007 0.000 0.851 196 G HN 0.564 nan 8.290 nan 0.000 0.500 197 E N -1.159 119.048 120.200 0.011 0.000 2.343 197 E HA 0.540 4.890 4.350 0.001 0.000 0.270 197 E C 0.145 176.754 176.600 0.016 0.000 0.895 197 E CA -1.102 55.307 56.400 0.014 0.000 0.767 197 E CB 1.544 31.255 29.700 0.019 0.000 1.248 197 E HN 0.168 nan 8.360 nan 0.000 0.440 198 L N 2.999 124.232 121.223 0.017 0.000 2.325 198 L HA 0.180 4.520 4.340 0.001 0.000 0.284 198 L C 0.123 177.008 176.870 0.025 0.000 1.089 198 L CA -0.247 54.604 54.840 0.019 0.000 0.836 198 L CB 0.061 42.133 42.059 0.022 0.000 1.184 198 L HN 0.304 nan 8.230 nan 0.000 0.444 199 E N 2.838 123.052 120.200 0.024 0.000 2.289 199 E HA 0.035 4.386 4.350 0.001 0.000 0.278 199 E C 0.787 177.404 176.600 0.028 0.000 1.032 199 E CA -0.313 56.107 56.400 0.032 0.000 0.854 199 E CB 2.382 32.102 29.700 0.034 0.000 1.046 199 E HN 0.465 nan 8.360 nan 0.000 0.409 200 I N 2.924 123.512 120.570 0.029 0.000 2.394 200 I HA -0.220 3.951 4.170 0.001 0.000 0.251 200 I C 1.814 177.946 176.117 0.026 0.000 1.136 200 I CA 1.569 62.861 61.300 -0.013 0.000 1.425 200 I CB -0.048 37.873 38.000 -0.131 0.000 1.079 200 I HN 0.431 nan 8.210 nan 0.000 0.425 201 T N 0.315 114.909 114.554 0.066 0.000 2.833 201 T HA -0.139 4.212 4.350 0.001 0.000 0.269 201 T C 1.490 176.227 174.700 0.062 0.000 1.054 201 T CA 1.547 63.700 62.100 0.088 0.000 1.135 201 T CB -0.308 68.616 68.868 0.094 0.000 0.869 201 T HN 0.352 nan 8.240 nan 0.000 0.466 202 D N 0.948 121.369 120.400 0.036 0.000 2.144 202 D HA 0.028 4.668 4.640 0.001 0.000 0.200 202 D C 2.042 178.345 176.300 0.005 0.000 0.978 202 D CA 0.624 54.633 54.000 0.015 0.000 0.833 202 D CB -0.290 40.510 40.800 0.000 0.000 0.961 202 D HN 0.357 nan 8.370 nan 0.000 0.470 203 I N 1.131 121.699 120.570 -0.003 0.000 2.179 203 I HA -0.254 3.916 4.170 0.001 0.000 0.242 203 I C 1.885 178.076 176.117 0.124 0.000 1.088 203 I CA 0.831 62.113 61.300 -0.030 0.000 1.357 203 I CB -0.176 37.741 38.000 -0.138 0.000 1.051 203 I HN -0.030 nan 8.210 nan 0.000 0.409 204 N N 0.686 119.493 118.700 0.179 0.000 2.166 204 N HA -0.195 4.546 4.740 0.001 0.000 0.186 204 N C 1.871 177.494 175.510 0.188 0.000 1.019 204 N CA 1.029 54.238 53.050 0.264 0.000 0.856 204 N CB -0.445 38.179 38.487 0.227 0.000 0.993 204 N HN 0.349 nan 8.380 nan 0.000 0.426 205 R N 0.859 121.421 120.500 0.104 0.000 2.092 205 R HA 0.064 4.405 4.340 0.001 0.000 0.231 205 R C 2.125 178.452 176.300 0.045 0.000 1.119 205 R CA 0.647 56.784 56.100 0.061 0.000 0.970 205 R CB -0.121 30.198 30.300 0.032 0.000 0.864 205 R HN 0.159 nan 8.270 nan 0.000 0.440 206 I N -0.244 120.334 120.570 0.013 0.000 2.179 206 I HA -0.314 3.857 4.170 0.001 0.000 0.242 206 I C 1.712 177.796 176.117 -0.054 0.000 1.088 206 I CA 1.473 62.732 61.300 -0.068 0.000 1.357 206 I CB -0.367 37.526 38.000 -0.179 0.000 1.051 206 I HN 0.219 nan 8.210 nan 0.000 0.409 207 Y N -0.073 120.230 120.300 0.005 0.000 2.224 207 Y HA -0.289 4.262 4.550 0.001 0.000 0.289 207 Y C 2.684 178.595 175.900 0.018 0.000 1.146 207 Y CA 1.566 59.680 58.100 0.023 0.000 1.182 207 Y CB -0.242 38.260 38.460 0.071 0.000 0.983 207 Y HN 0.132 nan 8.280 nan 0.000 0.524 208 M N 0.323 120.027 119.600 0.173 0.000 2.086 208 M HA -0.276 4.205 4.480 0.001 0.000 0.261 208 M C 1.674 178.006 176.300 0.053 0.000 1.067 208 M CA 1.986 57.339 55.300 0.090 0.000 1.116 208 M CB -0.099 32.534 32.600 0.055 0.000 1.348 208 M HN 0.260 nan 8.290 nan 0.000 0.407 209 E N -0.245 119.976 120.200 0.034 0.000 2.204 209 E HA -0.216 4.135 4.350 0.001 0.000 0.194 209 E C 1.766 178.371 176.600 0.008 0.000 0.989 209 E CA 1.072 57.479 56.400 0.012 0.000 0.824 209 E CB -0.131 29.567 29.700 -0.004 0.000 0.756 209 E HN 0.711 nan 8.360 nan 0.000 0.477 210 Q N -0.417 119.391 119.800 0.013 0.000 2.444 210 Q HA 0.070 4.410 4.340 0.001 0.000 0.206 210 Q C 0.928 176.947 176.000 0.032 0.000 0.948 210 Q CA 0.408 56.217 55.803 0.009 0.000 0.946 210 Q CB 0.675 29.408 28.738 -0.009 0.000 1.027 210 Q HN 0.370 nan 8.270 nan 0.000 0.513 211 G N 1.931 110.757 108.800 0.044 0.000 2.176 211 G HA2 -0.318 3.643 3.960 0.001 0.000 0.252 211 G HA3 -0.318 3.643 3.960 0.001 0.000 0.252 211 G C 0.372 175.306 174.900 0.057 0.000 1.024 211 G CA 0.302 45.426 45.100 0.041 0.000 0.755 211 G HN 0.365 nan 8.290 nan 0.000 0.507 212 R N -1.242 119.320 120.500 0.103 0.000 2.613 212 R HA 0.460 4.801 4.340 0.001 0.000 0.361 212 R C 0.242 176.608 176.300 0.110 0.000 1.072 212 R CA -0.418 55.757 56.100 0.126 0.000 1.089 212 R CB 0.760 31.190 30.300 0.217 0.000 1.343 212 R HN 0.322 nan 8.270 nan 0.000 0.571 213 L N 0.706 121.977 121.223 0.079 0.000 2.282 213 L HA 0.431 4.772 4.340 0.001 0.000 0.288 213 L C -0.629 176.226 176.870 -0.026 0.000 1.033 213 L CA -0.044 54.811 54.840 0.026 0.000 0.807 213 L CB 1.839 43.938 42.059 0.067 0.000 1.209 213 L HN -0.081 nan 8.230 nan 0.000 0.423 214 S N 3.375 119.025 115.700 -0.083 0.000 2.509 214 S HA 0.745 5.216 4.470 0.001 0.000 0.297 214 S C -0.866 173.637 174.600 -0.162 0.000 1.118 214 S CA -0.584 57.546 58.200 -0.117 0.000 1.074 214 S CB 1.820 64.925 63.200 -0.157 0.000 1.038 214 S HN 0.419 nan 8.310 nan 0.000 0.498 215 V N 2.458 122.285 119.914 -0.145 0.000 2.407 215 V HA 0.640 4.761 4.120 0.001 0.000 0.291 215 V C 0.030 175.959 176.094 -0.275 0.000 1.018 215 V CA -0.797 61.401 62.300 -0.169 0.000 0.842 215 V CB 1.174 33.021 31.823 0.040 0.000 0.996 215 V HN 0.977 nan 8.190 nan 0.000 0.426 216 A N 5.733 128.234 122.820 -0.532 0.000 2.289 216 A HA 0.809 5.129 4.320 0.001 0.000 0.298 216 A C -0.377 176.973 177.584 -0.390 0.000 1.208 216 A CA -0.439 51.257 52.037 -0.569 0.000 0.845 216 A CB 0.745 19.109 19.000 -1.061 0.000 1.125 216 A HN 0.825 nan 8.150 nan 0.000 0.517 217 M N 3.292 122.730 119.600 -0.270 0.000 2.157 217 M HA 0.491 4.972 4.480 0.001 0.000 0.354 217 M C -0.631 175.549 176.300 -0.199 0.000 1.170 217 M CA 0.016 55.193 55.300 -0.205 0.000 1.060 217 M CB 0.394 32.849 32.600 -0.243 0.000 1.615 217 M HN 0.648 nan 8.290 nan 0.000 0.460 218 M N 4.909 124.408 119.600 -0.167 0.000 2.080 218 M HA 0.400 4.880 4.480 0.001 0.000 0.350 218 M C 0.551 176.889 176.300 0.063 0.000 1.143 218 M CA -0.518 54.544 55.300 -0.396 0.000 1.064 218 M CB 0.596 32.978 32.600 -0.364 0.000 1.429 218 M HN 0.905 nan 8.290 nan 0.000 0.418 219 G N 2.154 111.066 108.800 0.186 0.000 2.508 219 G HA2 0.181 4.142 3.960 0.001 0.000 0.278 219 G HA3 0.181 4.142 3.960 0.001 0.000 0.278 219 G C 0.890 176.014 174.900 0.373 0.000 1.389 219 G CA -0.493 44.761 45.100 0.256 0.000 1.050 219 G HN 0.789 nan 8.290 nan 0.000 0.522 220 R N -0.273 120.365 120.500 0.230 0.000 2.357 220 R HA 0.017 4.358 4.340 0.001 0.000 0.202 220 R C 1.571 178.030 176.300 0.264 0.000 1.047 220 R CA 1.086 57.319 56.100 0.221 0.000 1.034 220 R CB -1.185 29.182 30.300 0.112 0.000 0.875 220 R HN 0.456 nan 8.270 nan 0.000 0.473 221 G N -0.457 108.510 108.800 0.278 0.000 2.985 221 G HA2 0.012 3.973 3.960 0.001 0.000 0.209 221 G HA3 0.012 3.973 3.960 0.001 0.000 0.209 221 G C -0.398 174.548 174.900 0.076 0.000 1.165 221 G CA -0.112 45.070 45.100 0.137 0.000 0.776 221 G HN 0.243 nan 8.290 nan 0.000 0.541 222 Y N -0.560 119.909 120.300 0.282 0.000 2.567 222 Y HA 0.691 5.241 4.550 0.001 0.000 0.333 222 Y C 0.293 176.423 175.900 0.383 0.000 1.106 222 Y CA -1.140 57.144 58.100 0.307 0.000 1.157 222 Y CB 2.044 40.674 38.460 0.283 0.000 1.277 222 Y HN 0.085 nan 8.280 nan 0.000 0.490 223 A N 0.835 123.928 122.820 0.455 0.000 2.414 223 A HA 0.642 4.962 4.320 0.001 0.000 0.306 223 A C -2.384 175.159 177.584 -0.069 0.000 1.054 223 A CA -0.566 51.564 52.037 0.156 0.000 0.724 223 A CB 0.899 19.839 19.000 -0.100 0.000 1.267 223 A HN 0.753 nan 8.150 nan 0.000 0.418 224 W N 4.317 125.247 121.300 -0.616 0.000 2.563 224 W HA 0.581 5.241 4.660 0.001 0.000 0.301 224 W C -1.723 174.499 176.519 -0.495 0.000 1.006 224 W CA -0.881 56.019 57.345 -0.741 0.000 1.382 224 W CB 0.714 29.483 29.460 -1.151 0.000 1.262 224 W HN 0.607 nan 8.180 nan 0.000 0.403 225 L N 5.155 126.039 121.223 -0.564 0.000 2.380 225 L HA 0.177 4.517 4.340 0.001 0.000 0.273 225 L C 0.775 177.277 176.870 -0.614 0.000 1.138 225 L CA -0.270 54.255 54.840 -0.526 0.000 0.832 225 L CB 0.392 42.197 42.059 -0.424 0.000 1.124 225 L HN 0.273 nan 8.230 nan 0.000 0.454 226 D N 1.610 121.738 120.400 -0.453 0.000 2.351 226 D HA 0.089 4.730 4.640 0.001 0.000 0.251 226 D C 0.624 176.754 176.300 -0.284 0.000 1.137 226 D CA -0.057 53.714 54.000 -0.382 0.000 0.879 226 D CB 1.315 41.978 40.800 -0.228 0.000 1.181 226 D HN 0.657 nan 8.370 nan 0.000 0.448 227 T N -0.215 114.186 114.554 -0.255 0.000 3.231 227 T HA 0.317 4.668 4.350 0.001 0.000 0.292 227 T C 1.425 176.044 174.700 -0.135 0.000 1.001 227 T CA -0.073 61.922 62.100 -0.175 0.000 0.920 227 T CB 0.425 69.197 68.868 -0.160 0.000 1.140 227 T HN 0.270 nan 8.240 nan 0.000 0.525 228 G N 2.066 110.780 108.800 -0.143 0.000 2.464 228 G HA2 0.242 4.203 3.960 0.001 0.000 0.217 228 G HA3 0.242 4.203 3.960 0.001 0.000 0.217 228 G C 0.775 175.583 174.900 -0.152 0.000 1.138 228 G CA 0.987 46.008 45.100 -0.132 0.000 0.793 228 G HN 0.782 nan 8.290 nan 0.000 0.539 229 T N -4.682 109.782 114.554 -0.149 0.000 2.907 229 T HA 0.416 4.767 4.350 0.001 0.000 0.290 229 T C 0.718 175.335 174.700 -0.138 0.000 1.066 229 T CA -0.528 61.449 62.100 -0.205 0.000 1.012 229 T CB 1.617 70.395 68.868 -0.150 0.000 1.184 229 T HN 0.200 nan 8.240 nan 0.000 0.522 230 H N -0.520 118.535 119.070 -0.024 0.000 2.387 230 H HA -0.080 4.477 4.556 0.001 0.000 0.299 230 H C 2.413 177.729 175.328 -0.020 0.000 1.099 230 H CA 1.851 57.890 56.048 -0.015 0.000 1.315 230 H CB 0.208 29.967 29.762 -0.004 0.000 1.380 230 H HN 0.657 nan 8.280 nan 0.000 0.513 231 Q N 0.740 120.591 119.800 0.086 0.000 2.079 231 Q HA -0.154 4.187 4.340 0.001 0.000 0.200 231 Q C 2.446 178.446 176.000 -0.000 0.000 0.974 231 Q CA 1.729 57.555 55.803 0.038 0.000 0.840 231 Q CB 0.104 28.854 28.738 0.020 0.000 0.898 231 Q HN 0.518 nan 8.270 nan 0.000 0.430 232 S N -0.065 115.616 115.700 -0.032 0.000 2.423 232 S HA -0.093 4.378 4.470 0.001 0.000 0.231 232 S C 1.933 176.494 174.600 -0.065 0.000 1.014 232 S CA 0.657 58.818 58.200 -0.064 0.000 0.965 232 S CB -0.432 62.709 63.200 -0.099 0.000 0.785 232 S HN 0.401 nan 8.310 nan 0.000 0.495 233 L N 0.152 121.351 121.223 -0.039 0.000 2.046 233 L HA -0.000 4.340 4.340 0.001 0.000 0.208 233 L C 2.615 179.478 176.870 -0.013 0.000 1.077 233 L CA 1.164 55.986 54.840 -0.031 0.000 0.747 233 L CB -0.528 41.537 42.059 0.010 0.000 0.896 233 L HN 0.327 nan 8.230 nan 0.000 0.432 234 I N 0.066 120.641 120.570 0.008 0.000 2.439 234 I HA -0.216 3.955 4.170 0.001 0.000 0.251 234 I C 2.278 178.397 176.117 0.003 0.000 1.139 234 I CA 1.491 62.800 61.300 0.014 0.000 1.438 234 I CB -0.229 37.784 38.000 0.022 0.000 1.085 234 I HN 0.208 nan 8.210 nan 0.000 0.427 235 E N 0.493 120.688 120.200 -0.010 0.000 2.110 235 E HA -0.179 4.171 4.350 0.001 0.000 0.193 235 E C 2.250 178.843 176.600 -0.011 0.000 0.988 235 E CA 1.215 57.609 56.400 -0.010 0.000 0.804 235 E CB -0.334 29.350 29.700 -0.027 0.000 0.745 235 E HN 0.613 nan 8.360 nan 0.000 0.458 236 A N 0.877 123.666 122.820 -0.051 0.000 1.898 236 A HA -0.136 4.185 4.320 0.001 0.000 0.216 236 A C 2.319 179.901 177.584 -0.003 0.000 1.181 236 A CA 1.404 53.398 52.037 -0.071 0.000 0.620 236 A CB -0.329 18.575 19.000 -0.160 0.000 0.819 236 A HN 0.105 nan 8.150 nan 0.000 0.442 237 S N 0.751 116.451 115.700 0.001 0.000 2.382 237 S HA -0.144 4.326 4.470 0.001 0.000 0.228 237 S C 1.861 176.458 174.600 -0.005 0.000 1.027 237 S CA 1.244 59.472 58.200 0.046 0.000 0.991 237 S CB -0.431 62.819 63.200 0.084 0.000 0.823 237 S HN 0.641 nan 8.310 nan 0.000 0.469 238 N N 1.042 119.735 118.700 -0.011 0.000 2.120 238 N HA -0.050 4.691 4.740 0.001 0.000 0.188 238 N C 1.403 176.877 175.510 -0.059 0.000 1.024 238 N CA 0.903 53.919 53.050 -0.056 0.000 0.852 238 N CB -0.523 37.954 38.487 -0.017 0.000 1.003 238 N HN 0.409 nan 8.380 nan 0.000 0.424 239 F N 1.847 121.712 119.950 -0.142 0.000 2.075 239 F HA -0.118 4.410 4.527 0.002 0.000 0.297 239 F C 2.068 177.748 175.800 -0.199 0.000 1.113 239 F CA 1.061 58.964 58.000 -0.161 0.000 1.218 239 F CB -0.142 38.768 39.000 -0.151 0.000 0.984 239 F HN -0.122 nan 8.300 nan 0.000 0.472 240 I N 0.883 121.441 120.570 -0.020 0.000 2.179 240 I HA -0.282 3.889 4.170 0.001 0.000 0.242 240 I C 2.794 178.764 176.117 -0.245 0.000 1.088 240 I CA 1.527 62.783 61.300 -0.073 0.000 1.357 240 I CB -2.184 35.920 38.000 0.173 0.000 1.051 240 I HN 0.255 nan 8.210 nan 0.000 0.409 241 A N -0.029 122.514 122.820 -0.463 0.000 1.883 241 A HA -0.284 4.037 4.320 0.001 0.000 0.217 241 A C 2.545 179.835 177.584 -0.490 0.000 1.186 241 A CA 2.789 54.270 52.037 -0.927 0.000 0.624 241 A CB -1.230 17.008 19.000 -1.270 0.000 0.822 241 A HN 0.433 nan 8.150 nan 0.000 0.444 242 T N -0.814 113.513 114.554 -0.378 0.000 2.777 242 T HA -0.052 4.299 4.350 0.001 0.000 0.266 242 T C 1.793 176.316 174.700 -0.295 0.000 1.040 242 T CA 1.448 63.375 62.100 -0.288 0.000 1.141 242 T CB -0.404 68.318 68.868 -0.243 0.000 0.868 242 T HN 0.373 nan 8.240 nan 0.000 0.444 243 I N 0.539 120.854 120.570 -0.425 0.000 2.226 243 I HA -0.123 4.048 4.170 0.001 0.000 0.245 243 I C 2.621 178.611 176.117 -0.212 0.000 1.100 243 I CA 1.509 62.573 61.300 -0.393 0.000 1.374 243 I CB -0.315 37.279 38.000 -0.675 0.000 1.057 243 I HN 0.411 nan 8.210 nan 0.000 0.413 244 E N 0.721 120.816 120.200 -0.175 0.000 2.077 244 E HA -0.261 4.089 4.350 0.001 0.000 0.193 244 E C 1.965 178.538 176.600 -0.046 0.000 0.989 244 E CA 1.628 57.985 56.400 -0.073 0.000 0.800 244 E CB -0.126 29.573 29.700 -0.001 0.000 0.746 244 E HN 0.654 nan 8.360 nan 0.000 0.452 245 E N 0.469 120.627 120.200 -0.070 0.000 2.230 245 E HA -0.057 4.294 4.350 0.001 0.000 0.192 245 E C 2.019 178.597 176.600 -0.036 0.000 0.987 245 E CA 0.257 56.638 56.400 -0.031 0.000 0.841 245 E CB 0.051 29.731 29.700 -0.033 0.000 0.783 245 E HN 0.027 nan 8.360 nan 0.000 0.481 246 R N 0.864 121.322 120.500 -0.070 0.000 2.100 246 R HA 0.055 4.396 4.340 0.001 0.000 0.220 246 R C 1.881 178.159 176.300 -0.037 0.000 1.091 246 R CA 0.949 57.016 56.100 -0.056 0.000 0.986 246 R CB -0.126 30.126 30.300 -0.081 0.000 0.888 246 R HN 0.352 nan 8.270 nan 0.000 0.444 247 Q N -0.259 119.517 119.800 -0.040 0.000 2.360 247 Q HA 0.149 4.489 4.340 0.001 0.000 0.202 247 Q C 0.205 176.219 176.000 0.024 0.000 0.915 247 Q CA 0.268 56.065 55.803 -0.010 0.000 0.943 247 Q CB 0.765 29.498 28.738 -0.009 0.000 1.064 247 Q HN 0.435 nan 8.270 nan 0.000 0.511 248 G N 1.862 110.683 108.800 0.034 0.000 2.350 248 G HA2 -0.209 3.752 3.960 0.001 0.000 0.298 248 G HA3 -0.209 3.752 3.960 0.001 0.000 0.298 248 G C -0.308 174.685 174.900 0.154 0.000 1.037 248 G CA 0.829 45.982 45.100 0.089 0.000 1.074 248 G HN 0.285 nan 8.290 nan 0.000 0.511 249 L N -4.290 116.986 121.223 0.089 0.000 2.669 249 L HA 1.010 5.350 4.340 0.001 0.000 0.255 249 L C -0.795 175.976 176.870 -0.165 0.000 1.123 249 L CA -1.748 53.132 54.840 0.067 0.000 0.941 249 L CB 0.952 43.069 42.059 0.096 0.000 1.552 249 L HN -0.119 nan 8.230 nan 0.000 0.394 250 K N 0.554 120.801 120.400 -0.256 0.000 2.324 250 K HA 0.727 5.048 4.320 0.001 0.000 0.253 250 K C -1.333 175.232 176.600 -0.058 0.000 0.932 250 K CA -0.649 55.477 56.287 -0.268 0.000 0.799 250 K CB 2.639 34.813 32.500 -0.542 0.000 1.154 250 K HN 0.520 nan 8.250 nan 0.000 0.425 251 V N 1.889 121.833 119.914 0.049 0.000 2.407 251 V HA 0.096 4.216 4.120 0.001 0.000 0.278 251 V C 0.255 176.394 176.094 0.075 0.000 1.037 251 V CA -0.451 61.950 62.300 0.169 0.000 0.900 251 V CB 1.035 33.048 31.823 0.316 0.000 0.983 251 V HN 0.913 nan 8.190 nan 0.000 0.459 252 S N 2.230 117.952 115.700 0.038 0.000 3.628 252 S HA -0.192 4.278 4.470 0.001 0.000 0.373 252 S C 0.149 174.641 174.600 -0.180 0.000 0.968 252 S CA 0.636 58.777 58.200 -0.100 0.000 1.215 252 S CB -1.032 62.058 63.200 -0.183 0.000 0.912 252 S HN 1.054 nan 8.310 nan 0.000 0.495 253 C N 3.365 122.581 119.300 -0.140 0.000 2.203 253 C HA 0.464 4.925 4.460 0.001 0.000 0.325 253 C C -0.165 174.654 174.990 -0.284 0.000 1.156 253 C CA -2.061 56.871 59.018 -0.143 0.000 1.597 253 C CB 0.064 27.664 27.740 -0.232 0.000 2.148 253 C HN 0.469 nan 8.230 nan 0.000 0.472 254 P HA -0.171 nan 4.420 nan 0.000 0.216 254 P C 1.040 177.883 177.300 -0.761 0.000 1.150 254 P CA 1.819 64.424 63.100 -0.826 0.000 0.843 254 P CB 0.391 31.105 31.700 -1.643 0.000 0.787 255 E N 0.201 120.010 120.200 -0.652 0.000 2.077 255 E HA -0.193 4.158 4.350 0.001 0.000 0.193 255 E C 2.240 178.778 176.600 -0.103 0.000 0.989 255 E CA 1.255 57.481 56.400 -0.291 0.000 0.800 255 E CB -0.680 28.994 29.700 -0.043 0.000 0.746 255 E HN 0.456 nan 8.360 nan 0.000 0.452 256 E N 0.572 120.710 120.200 -0.103 0.000 2.051 256 E HA -0.189 4.162 4.350 0.001 0.000 0.192 256 E C 2.013 178.604 176.600 -0.016 0.000 0.991 256 E CA 1.055 57.467 56.400 0.019 0.000 0.799 256 E CB -0.096 29.626 29.700 0.036 0.000 0.748 256 E HN 0.237 nan 8.360 nan 0.000 0.449 257 I N 1.072 121.563 120.570 -0.132 0.000 2.179 257 I HA -0.264 3.907 4.170 0.001 0.000 0.242 257 I C 2.639 178.566 176.117 -0.317 0.000 1.088 257 I CA 1.058 62.239 61.300 -0.199 0.000 1.357 257 I CB -0.400 37.483 38.000 -0.196 0.000 1.051 257 I HN 0.216 nan 8.210 nan 0.000 0.409 258 A N 0.682 123.366 122.820 -0.228 0.000 1.908 258 A HA -0.271 4.050 4.320 0.001 0.000 0.218 258 A C 2.235 179.747 177.584 -0.121 0.000 1.181 258 A CA 1.623 53.561 52.037 -0.165 0.000 0.627 258 A CB -0.965 18.142 19.000 0.178 0.000 0.818 258 A HN 0.458 nan 8.150 nan 0.000 0.445 259 F N 0.653 120.527 119.950 -0.127 0.000 2.113 259 F HA -0.122 4.405 4.527 0.001 0.000 0.297 259 F C 2.309 178.035 175.800 -0.123 0.000 1.103 259 F CA 1.655 59.608 58.000 -0.077 0.000 1.248 259 F CB -0.167 38.807 39.000 -0.043 0.000 0.999 259 F HN 0.048 nan 8.300 nan 0.000 0.475 260 R N 0.907 121.233 120.500 -0.290 0.000 2.120 260 R HA -0.077 4.263 4.340 0.001 0.000 0.234 260 R C 1.636 177.694 176.300 -0.404 0.000 1.123 260 R CA 1.179 57.051 56.100 -0.380 0.000 0.975 260 R CB -0.794 29.399 30.300 -0.178 0.000 0.866 260 R HN 0.382 nan 8.270 nan 0.000 0.446 261 K N 0.914 121.017 120.400 -0.496 0.000 2.410 261 K HA 0.116 4.436 4.320 0.001 0.000 0.200 261 K C -0.215 176.167 176.600 -0.363 0.000 1.023 261 K CA -0.220 55.760 56.287 -0.512 0.000 1.149 261 K CB 0.228 32.200 32.500 -0.880 0.000 0.859 261 K HN 0.092 nan 8.250 nan 0.000 0.514 262 N N 0.437 118.948 118.700 -0.315 0.000 2.725 262 N HA -0.210 4.531 4.740 0.001 0.000 0.249 262 N C 0.195 175.795 175.510 0.150 0.000 1.103 262 N CA 0.864 53.846 53.050 -0.113 0.000 0.707 262 N CB -1.826 36.614 38.487 -0.079 0.000 1.043 262 N HN 0.350 nan 8.380 nan 0.000 0.553 263 F N 0.182 120.139 119.950 0.012 0.000 2.293 263 F HA 0.104 4.632 4.527 0.001 0.000 0.297 263 F C 1.659 177.513 175.800 0.091 0.000 1.089 263 F CA 0.243 58.275 58.000 0.055 0.000 1.377 263 F CB 0.211 39.257 39.000 0.077 0.000 1.051 263 F HN 0.136 nan 8.300 nan 0.000 0.511 264 I N -1.829 118.923 120.570 0.303 0.000 3.074 264 I HA 0.433 4.603 4.170 0.001 0.000 0.310 264 I C -1.213 175.079 176.117 0.291 0.000 1.153 264 I CA -1.287 60.175 61.300 0.269 0.000 0.993 264 I CB 1.996 40.175 38.000 0.298 0.000 1.237 264 I HN -0.150 nan 8.210 nan 0.000 0.443 265 N N 2.591 121.452 118.700 0.268 0.000 2.530 265 N HA 0.580 5.321 4.740 0.001 0.000 0.283 265 N C 0.709 176.396 175.510 0.295 0.000 1.238 265 N CA -0.230 53.013 53.050 0.321 0.000 0.971 265 N CB 1.024 39.625 38.487 0.190 0.000 1.195 265 N HN 0.790 nan 8.380 nan 0.000 0.583 266 A N -0.665 122.300 122.820 0.241 0.000 1.940 266 A HA -0.215 4.106 4.320 0.001 0.000 0.219 266 A C 1.894 179.450 177.584 -0.047 0.000 1.176 266 A CA 1.550 53.542 52.037 -0.074 0.000 0.631 266 A CB -0.947 18.024 19.000 -0.049 0.000 0.814 266 A HN 0.675 nan 8.150 nan 0.000 0.446 267 Q N -0.179 119.638 119.800 0.027 0.000 2.124 267 Q HA -0.176 4.165 4.340 0.001 0.000 0.202 267 Q C 2.139 178.159 176.000 0.034 0.000 0.977 267 Q CA 2.019 57.837 55.803 0.024 0.000 0.850 267 Q CB -0.414 28.348 28.738 0.040 0.000 0.901 267 Q HN 0.829 nan 8.270 nan 0.000 0.429 268 Q N -0.728 119.111 119.800 0.066 0.000 2.123 268 Q HA -0.053 4.288 4.340 0.001 0.000 0.199 268 Q C 2.102 178.152 176.000 0.082 0.000 0.966 268 Q CA 1.147 57.003 55.803 0.088 0.000 0.845 268 Q CB 0.023 28.840 28.738 0.131 0.000 0.907 268 Q HN 0.190 nan 8.270 nan 0.000 0.439 269 V N 1.262 121.200 119.914 0.040 0.000 2.287 269 V HA -0.289 3.832 4.120 0.001 0.000 0.248 269 V C 2.121 178.212 176.094 -0.006 0.000 1.053 269 V CA 1.724 64.020 62.300 -0.006 0.000 1.027 269 V CB -0.454 31.243 31.823 -0.210 0.000 0.646 269 V HN 0.366 nan 8.190 nan 0.000 0.447 270 I N -0.223 120.327 120.570 -0.034 0.000 2.226 270 I HA -0.264 3.907 4.170 0.001 0.000 0.245 270 I C 2.586 178.716 176.117 0.022 0.000 1.100 270 I CA 1.912 63.201 61.300 -0.017 0.000 1.374 270 I CB -0.387 37.596 38.000 -0.029 0.000 1.057 270 I HN 0.422 nan 8.210 nan 0.000 0.413 271 E N 1.375 121.596 120.200 0.035 0.000 2.077 271 E HA -0.219 4.132 4.350 0.001 0.000 0.193 271 E C 2.344 178.985 176.600 0.070 0.000 0.989 271 E CA 1.172 57.600 56.400 0.047 0.000 0.800 271 E CB -0.004 29.724 29.700 0.047 0.000 0.746 271 E HN 0.464 nan 8.360 nan 0.000 0.452 272 L N 0.155 121.438 121.223 0.100 0.000 2.141 272 L HA -0.093 4.247 4.340 0.001 0.000 0.209 272 L C 2.578 179.541 176.870 0.156 0.000 1.094 272 L CA 0.862 55.794 54.840 0.152 0.000 0.763 272 L CB -0.342 41.861 42.059 0.239 0.000 0.908 272 L HN 0.193 nan 8.230 nan 0.000 0.437 273 A N 0.305 123.196 122.820 0.118 0.000 2.014 273 A HA -0.028 4.292 4.320 0.001 0.000 0.218 273 A C 2.387 180.029 177.584 0.097 0.000 1.163 273 A CA 1.236 53.343 52.037 0.116 0.000 0.652 273 A CB -1.016 18.023 19.000 0.064 0.000 0.808 273 A HN 0.418 nan 8.150 nan 0.000 0.449 274 G N 0.918 109.761 108.800 0.072 0.000 2.586 274 G HA2 -0.251 3.709 3.960 0.001 0.000 0.218 274 G HA3 -0.251 3.709 3.960 0.001 0.000 0.218 274 G C -0.233 174.702 174.900 0.059 0.000 1.216 274 G CA 1.459 46.592 45.100 0.055 0.000 0.786 274 G HN 0.522 nan 8.290 nan 0.000 0.583 275 P HA 0.056 nan 4.420 nan 0.000 0.222 275 P C 1.491 178.832 177.300 0.068 0.000 1.147 275 P CA 0.691 63.825 63.100 0.057 0.000 0.790 275 P CB -0.040 31.695 31.700 0.057 0.000 0.780 276 L N -1.226 120.059 121.223 0.103 0.000 2.607 276 L HA 0.123 4.464 4.340 0.001 0.000 0.228 276 L C 1.574 178.518 176.870 0.124 0.000 1.123 276 L CA 0.361 55.280 54.840 0.131 0.000 0.890 276 L CB -0.518 41.691 42.059 0.250 0.000 1.103 276 L HN 0.002 nan 8.230 nan 0.000 0.468 277 S N -1.444 114.309 115.700 0.089 0.000 2.650 277 S HA 0.015 4.485 4.470 0.001 0.000 0.219 277 S C 1.458 176.092 174.600 0.057 0.000 0.960 277 S CA -0.028 58.217 58.200 0.075 0.000 0.925 277 S CB -0.171 63.062 63.200 0.055 0.000 0.775 277 S HN 0.375 nan 8.310 nan 0.000 0.525 278 K N 1.372 121.802 120.400 0.050 0.000 2.486 278 K HA 0.076 4.397 4.320 0.001 0.000 0.194 278 K C 0.221 176.845 176.600 0.039 0.000 1.033 278 K CA 0.574 56.882 56.287 0.036 0.000 1.004 278 K CB -0.132 32.382 32.500 0.023 0.000 0.798 278 K HN 0.776 nan 8.250 nan 0.000 0.495 279 N N -1.806 116.928 118.700 0.057 0.000 2.831 279 N HA 0.017 4.758 4.740 0.001 0.000 0.276 279 N C -0.171 175.395 175.510 0.093 0.000 1.416 279 N CA -0.729 52.357 53.050 0.060 0.000 0.799 279 N CB 0.472 38.982 38.487 0.039 0.000 1.554 279 N HN -0.292 nan 8.380 nan 0.000 0.541 280 D N -1.928 118.528 120.400 0.092 0.000 2.309 280 D HA -0.129 4.511 4.640 0.001 0.000 0.212 280 D C 1.051 177.441 176.300 0.149 0.000 0.968 280 D CA 0.927 54.996 54.000 0.115 0.000 0.882 280 D CB -0.085 40.780 40.800 0.108 0.000 0.918 280 D HN 0.517 nan 8.370 nan 0.000 0.503 281 Y N 0.149 120.462 120.300 0.023 0.000 2.114 281 Y HA -0.104 4.446 4.550 0.001 0.000 0.284 281 Y C 2.353 178.305 175.900 0.087 0.000 1.143 281 Y CA 2.231 60.346 58.100 0.024 0.000 1.135 281 Y CB -0.561 37.896 38.460 -0.006 0.000 0.980 281 Y HN 0.025 nan 8.280 nan 0.000 0.499 282 G N -0.448 108.523 108.800 0.285 0.000 2.408 282 G HA2 -0.209 3.752 3.960 0.001 0.000 0.217 282 G HA3 -0.209 3.752 3.960 0.001 0.000 0.217 282 G C 1.599 176.564 174.900 0.108 0.000 1.150 282 G CA 0.772 45.986 45.100 0.191 0.000 0.776 282 G HN 0.351 nan 8.290 nan 0.000 0.542 283 K N -0.726 119.736 120.400 0.103 0.000 2.148 283 K HA -0.060 4.261 4.320 0.001 0.000 0.204 283 K C 2.102 178.735 176.600 0.055 0.000 1.050 283 K CA 0.949 57.275 56.287 0.065 0.000 0.942 283 K CB -0.296 32.242 32.500 0.063 0.000 0.724 283 K HN 0.429 nan 8.250 nan 0.000 0.446 284 Y N 1.787 122.061 120.300 -0.044 0.000 2.181 284 Y HA -0.217 4.333 4.550 0.001 0.000 0.288 284 Y C 1.746 177.587 175.900 -0.097 0.000 1.146 284 Y CA 1.385 59.442 58.100 -0.072 0.000 1.164 284 Y CB -0.111 38.284 38.460 -0.108 0.000 0.982 284 Y HN -0.078 nan 8.280 nan 0.000 0.515 285 L N -0.508 120.759 121.223 0.073 0.000 2.046 285 L HA -0.248 4.093 4.340 0.001 0.000 0.208 285 L C 2.456 179.245 176.870 -0.136 0.000 1.077 285 L CA 1.245 56.063 54.840 -0.037 0.000 0.747 285 L CB -0.707 41.353 42.059 0.001 0.000 0.896 285 L HN 0.305 nan 8.230 nan 0.000 0.432 286 L N -0.076 121.096 121.223 -0.084 0.000 2.017 286 L HA -0.253 4.087 4.340 0.001 0.000 0.208 286 L C 2.740 179.528 176.870 -0.138 0.000 1.073 286 L CA 1.474 56.257 54.840 -0.095 0.000 0.745 286 L CB -0.511 41.521 42.059 -0.045 0.000 0.894 286 L HN 0.270 nan 8.230 nan 0.000 0.432 287 K N 0.310 120.615 120.400 -0.158 0.000 2.057 287 K HA -0.236 4.084 4.320 0.001 0.000 0.207 287 K C 2.265 178.720 176.600 -0.242 0.000 1.049 287 K CA 1.484 57.661 56.287 -0.184 0.000 0.931 287 K CB -0.106 32.277 32.500 -0.196 0.000 0.714 287 K HN 0.150 nan 8.250 nan 0.000 0.440 288 M N 1.200 120.588 119.600 -0.353 0.000 2.106 288 M HA -0.153 4.328 4.480 0.001 0.000 0.259 288 M C 0.720 176.874 176.300 -0.244 0.000 1.068 288 M CA 1.746 56.846 55.300 -0.333 0.000 1.100 288 M CB -0.004 32.384 32.600 -0.353 0.000 1.351 288 M HN 0.075 nan 8.290 nan 0.000 0.404 289 V N 0.000 119.734 119.914 -0.300 0.000 2.409 289 V HA 0.000 4.121 4.120 0.001 0.000 0.244 289 V CA 0.000 62.123 62.300 -0.296 0.000 1.235 289 V CB 0.000 31.525 31.823 -0.497 0.000 1.184 289 V HN 0.000 nan 8.190 nan 0.000 0.556