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 1q2v_1_B DATA FIRST_RESID 9 DATA SEQUENCE VVILPEGTQR YVGRDAQRLN ILAARIIAET VRTTLGPKGM DKMLVDSLGD DATA SEQUENCE IVVTNDCATI LDKIDLQHPA AKMMVEVAKT QDKEAGDGTT TAVVIAGELL DATA SEQUENCE RKAEELLDQN IHPSIITKGY ALAAEKAQEI LDEIAIRVDP DDEETLLKIA DATA SEQUENCE ATSITGKNAE SHKELLAKLA VEAVKQVAEK KDGKYVVDLD NIKFEKKAGE DATA SEQUENCE GVEESELVRG VVIDKEVVHP RMPKRVENAK IALINEALEV KKTETDAKIN DATA SEQUENCE ITSPDQLMSF LEQEEKMLKD MVDHIAQTGA NVVFVQKGID DLAQHYLAKY DATA SEQUENCE GIMAVRRVKK SDMEKLAKAT GAKIVTNVKD LTPEDLGYAE VVEERKLAGE DATA SEQUENCE NMIFVEGCKN PKAVTILIRG GTEHVIDEVE RALEDAVKVV KDVMEDGAVL DATA SEQUENCE PAGGAPEIEL AIRLDEYAKQ VGGKEALAIE NFADALKIIP KTLAENAGLD DATA SEQUENCE TVEMLVKVIS EHKNRGLGIG IDVFEGKPAD MLEKGIIEPL RVKKQAIKSA DATA SEQUENCE SEAAIMILRI DDVIAAKA 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 9 V HA 0.000 nan 4.120 nan 0.000 0.244 9 V C 0.000 176.089 176.094 -0.009 0.000 1.182 9 V CA 0.000 62.295 62.300 -0.008 0.000 1.235 9 V CB 0.000 31.819 31.823 -0.006 0.000 1.184 10 V N 6.890 126.799 119.914 -0.009 0.000 2.540 10 V HA 0.362 4.482 4.120 0.000 0.000 0.297 10 V C 0.751 176.839 176.094 -0.009 0.000 1.024 10 V CA 0.421 62.715 62.300 -0.010 0.000 1.105 10 V CB 0.856 32.673 31.823 -0.009 0.000 0.938 10 V HN 0.738 nan 8.190 nan 0.000 0.482 11 I N 3.816 124.380 120.570 -0.011 0.000 4.338 11 I HA 0.365 4.535 4.170 0.000 0.000 0.315 11 I C 0.520 176.631 176.117 -0.009 0.000 1.262 11 I CA 0.517 61.811 61.300 -0.009 0.000 1.298 11 I CB 0.087 38.082 38.000 -0.009 0.000 1.257 11 I HN 0.536 nan 8.210 nan 0.000 0.444 12 L N 2.007 123.223 121.223 -0.012 0.000 2.346 12 L HA 0.472 4.812 4.340 0.000 0.000 0.274 12 L C -2.261 174.601 176.870 -0.013 0.000 1.007 12 L CA -1.635 53.197 54.840 -0.013 0.000 0.818 12 L CB 1.611 43.659 42.059 -0.017 0.000 1.284 12 L HN -0.144 nan 8.230 nan 0.000 0.424 13 P HA 0.037 nan 4.420 nan 0.000 0.268 13 P C -0.826 176.466 177.300 -0.012 0.000 1.208 13 P CA -0.408 62.687 63.100 -0.010 0.000 0.777 13 P CB 0.380 32.075 31.700 -0.007 0.000 0.875 14 E N 0.862 121.055 120.200 -0.011 0.000 2.404 14 E HA 0.315 4.666 4.350 0.000 0.000 0.261 14 E C 0.852 177.445 176.600 -0.012 0.000 1.074 14 E CA -0.206 56.186 56.400 -0.013 0.000 0.917 14 E CB -0.215 29.478 29.700 -0.011 0.000 0.965 14 E HN 0.680 nan 8.360 nan 0.000 0.433 15 G N 1.984 110.776 108.800 -0.014 0.000 2.217 15 G HA2 -0.273 3.688 3.960 0.000 0.000 0.246 15 G HA3 -0.273 3.688 3.960 0.000 0.000 0.246 15 G C 0.290 175.184 174.900 -0.011 0.000 0.990 15 G CA 0.285 45.379 45.100 -0.009 0.000 0.627 15 G HN 0.680 nan 8.290 nan 0.000 0.522 16 T N 2.476 117.020 114.554 -0.017 0.000 2.869 16 T HA 0.524 4.874 4.350 0.000 0.000 0.295 16 T C 0.374 175.052 174.700 -0.037 0.000 0.987 16 T CA 0.491 62.580 62.100 -0.018 0.000 1.109 16 T CB 1.186 70.043 68.868 -0.019 0.000 0.932 16 T HN 0.683 nan 8.240 nan 0.000 0.518 17 Q N 2.834 122.613 119.800 -0.034 0.000 2.348 17 Q HA 0.729 5.070 4.340 0.000 0.000 0.271 17 Q C -0.779 175.145 176.000 -0.128 0.000 1.067 17 Q CA -1.216 54.529 55.803 -0.097 0.000 0.839 17 Q CB 2.396 31.113 28.738 -0.035 0.000 1.354 17 Q HN 0.506 nan 8.270 nan 0.000 0.447 18 R N 1.275 121.576 120.500 -0.332 0.000 2.668 18 R HA 0.511 4.852 4.340 0.000 0.000 0.272 18 R C -1.943 174.049 176.300 -0.513 0.000 1.019 18 R CA -0.505 55.447 56.100 -0.247 0.000 0.894 18 R CB 1.802 32.031 30.300 -0.119 0.000 1.228 18 R HN 0.765 nan 8.270 nan 0.000 0.460 19 Y N 2.464 122.766 120.300 0.002 0.000 2.386 19 Y HA 0.412 4.962 4.550 0.000 0.000 0.334 19 Y C -0.309 175.594 175.900 0.004 0.000 1.002 19 Y CA -0.856 57.248 58.100 0.007 0.000 1.068 19 Y CB 2.246 40.717 38.460 0.018 0.000 1.203 19 Y HN 0.355 nan 8.280 nan 0.000 0.443 20 V N 0.074 120.060 119.914 0.119 0.000 2.864 20 V HA 1.047 5.167 4.120 0.000 0.000 0.314 20 V C 0.518 176.647 176.094 0.059 0.000 1.073 20 V CA -0.175 62.168 62.300 0.071 0.000 0.956 20 V CB 1.176 33.019 31.823 0.032 0.000 1.023 20 V HN 1.225 nan 8.190 nan 0.000 0.435 21 G N 2.916 111.737 108.800 0.035 0.000 2.614 21 G HA2 -0.404 3.556 3.960 0.000 0.000 0.303 21 G HA3 -0.404 3.556 3.960 0.000 0.000 0.303 21 G C 0.915 175.824 174.900 0.015 0.000 1.270 21 G CA 1.406 46.514 45.100 0.014 0.000 0.988 21 G HN 1.383 nan 8.290 nan 0.000 0.551 22 R N 0.073 120.577 120.500 0.007 0.000 2.119 22 R HA -0.155 4.185 4.340 0.000 0.000 0.246 22 R C 2.263 178.576 176.300 0.021 0.000 1.146 22 R CA 2.623 58.726 56.100 0.004 0.000 0.962 22 R CB -0.531 29.770 30.300 0.002 0.000 0.863 22 R HN 0.638 nan 8.270 nan 0.000 0.442 23 D N 0.102 120.534 120.400 0.053 0.000 2.092 23 D HA -0.177 4.464 4.640 0.000 0.000 0.193 23 D C 1.808 178.153 176.300 0.075 0.000 0.994 23 D CA 1.689 55.745 54.000 0.094 0.000 0.828 23 D CB -0.505 40.401 40.800 0.176 0.000 0.963 23 D HN 0.411 nan 8.370 nan 0.000 0.450 24 A N 1.074 123.952 122.820 0.096 0.000 1.873 24 A HA -0.290 4.030 4.320 0.000 0.000 0.218 24 A C 2.182 179.770 177.584 0.007 0.000 1.193 24 A CA 2.094 54.168 52.037 0.062 0.000 0.629 24 A CB -0.879 18.168 19.000 0.078 0.000 0.826 24 A HN 0.283 nan 8.150 nan 0.000 0.447 25 Q N -1.106 118.695 119.800 0.002 0.000 2.096 25 Q HA -0.214 4.127 4.340 0.000 0.000 0.204 25 Q C 2.377 178.360 176.000 -0.029 0.000 0.982 25 Q CA 1.726 57.518 55.803 -0.017 0.000 0.850 25 Q CB -0.269 28.453 28.738 -0.027 0.000 0.901 25 Q HN 0.735 nan 8.270 nan 0.000 0.422 26 R N 0.420 120.904 120.500 -0.026 0.000 2.073 26 R HA -0.173 4.168 4.340 0.000 0.000 0.234 26 R C 1.977 178.234 176.300 -0.071 0.000 1.134 26 R CA 1.202 57.279 56.100 -0.038 0.000 0.952 26 R CB -0.118 30.169 30.300 -0.021 0.000 0.850 26 R HN 0.163 nan 8.270 nan 0.000 0.433 27 L N 1.374 122.543 121.223 -0.091 0.000 2.056 27 L HA -0.100 4.241 4.340 0.000 0.000 0.207 27 L C 1.820 178.583 176.870 -0.179 0.000 1.078 27 L CA 1.793 56.539 54.840 -0.156 0.000 0.749 27 L CB -1.589 40.323 42.059 -0.245 0.000 0.901 27 L HN 0.341 nan 8.230 nan 0.000 0.433 28 N N -0.561 118.094 118.700 -0.075 0.000 2.142 28 N HA -0.159 4.581 4.740 0.000 0.000 0.186 28 N C 1.749 177.207 175.510 -0.087 0.000 1.023 28 N CA 0.688 53.721 53.050 -0.029 0.000 0.852 28 N CB 0.109 38.612 38.487 0.026 0.000 0.998 28 N HN 0.144 nan 8.380 nan 0.000 0.424 29 I N 1.377 121.904 120.570 -0.072 0.000 2.252 29 I HA -0.186 3.984 4.170 0.000 0.000 0.245 29 I C 2.230 178.292 176.117 -0.092 0.000 1.102 29 I CA 1.011 62.273 61.300 -0.063 0.000 1.385 29 I CB -1.128 36.846 38.000 -0.043 0.000 1.064 29 I HN 0.268 nan 8.210 nan 0.000 0.414 30 L N 0.522 121.674 121.223 -0.118 0.000 2.046 30 L HA -0.218 4.122 4.340 0.000 0.000 0.208 30 L C 2.704 179.471 176.870 -0.172 0.000 1.077 30 L CA 1.569 56.332 54.840 -0.128 0.000 0.747 30 L CB -0.331 41.652 42.059 -0.127 0.000 0.896 30 L HN 0.204 nan 8.230 nan 0.000 0.432 31 A N -0.336 122.312 122.820 -0.286 0.000 1.877 31 A HA -0.208 4.113 4.320 0.000 0.000 0.216 31 A C 2.440 179.918 177.584 -0.176 0.000 1.186 31 A CA 1.763 53.593 52.037 -0.344 0.000 0.620 31 A CB -0.798 17.727 19.000 -0.792 0.000 0.822 31 A HN 0.497 nan 8.150 nan 0.000 0.443 32 A N -0.471 122.270 122.820 -0.130 0.000 1.933 32 A HA -0.170 4.150 4.320 0.000 0.000 0.218 32 A C 2.263 179.810 177.584 -0.061 0.000 1.175 32 A CA 1.593 53.590 52.037 -0.066 0.000 0.628 32 A CB -0.461 18.515 19.000 -0.040 0.000 0.814 32 A HN 0.547 nan 8.150 nan 0.000 0.444 33 R N -0.726 119.733 120.500 -0.069 0.000 2.075 33 R HA -0.018 4.323 4.340 0.000 0.000 0.232 33 R C 1.998 178.264 176.300 -0.057 0.000 1.126 33 R CA 1.552 57.617 56.100 -0.057 0.000 0.963 33 R CB -0.437 29.830 30.300 -0.056 0.000 0.858 33 R HN 0.581 nan 8.270 nan 0.000 0.435 34 I N 0.537 121.066 120.570 -0.069 0.000 2.226 34 I HA -0.273 3.897 4.170 0.000 0.000 0.245 34 I C 2.192 178.279 176.117 -0.049 0.000 1.100 34 I CA 0.875 62.139 61.300 -0.060 0.000 1.374 34 I CB -0.173 37.784 38.000 -0.071 0.000 1.057 34 I HN 0.146 nan 8.210 nan 0.000 0.413 35 I N 1.013 121.554 120.570 -0.050 0.000 2.226 35 I HA -0.259 3.911 4.170 0.000 0.000 0.245 35 I C 2.782 178.880 176.117 -0.032 0.000 1.100 35 I CA 1.699 62.978 61.300 -0.035 0.000 1.374 35 I CB -1.209 36.774 38.000 -0.028 0.000 1.057 35 I HN 0.182 nan 8.210 nan 0.000 0.413 36 A N 0.252 123.050 122.820 -0.037 0.000 1.898 36 A HA -0.200 4.120 4.320 0.000 0.000 0.216 36 A C 2.193 179.756 177.584 -0.036 0.000 1.181 36 A CA 1.419 53.434 52.037 -0.036 0.000 0.620 36 A CB -0.579 18.396 19.000 -0.041 0.000 0.819 36 A HN 0.460 nan 8.150 nan 0.000 0.442 37 E N -0.812 119.366 120.200 -0.037 0.000 2.204 37 E HA -0.111 4.239 4.350 0.000 0.000 0.195 37 E C 1.903 178.485 176.600 -0.031 0.000 0.990 37 E CA 1.426 57.805 56.400 -0.035 0.000 0.821 37 E CB -0.233 29.446 29.700 -0.035 0.000 0.750 37 E HN 0.585 nan 8.360 nan 0.000 0.477 38 T N 0.395 114.931 114.554 -0.029 0.000 2.821 38 T HA -0.111 4.239 4.350 0.000 0.000 0.267 38 T C 1.977 176.663 174.700 -0.023 0.000 1.046 38 T CA 1.396 63.481 62.100 -0.025 0.000 1.139 38 T CB 0.032 68.886 68.868 -0.022 0.000 0.871 38 T HN 0.202 nan 8.240 nan 0.000 0.454 39 V N 1.065 120.965 119.914 -0.024 0.000 3.650 39 V HA 0.203 4.324 4.120 0.000 0.000 0.271 39 V C 2.117 178.196 176.094 -0.026 0.000 1.281 39 V CA 0.224 62.510 62.300 -0.023 0.000 1.120 39 V CB -0.695 31.115 31.823 -0.021 0.000 0.856 39 V HN 0.430 nan 8.190 nan 0.000 0.443 40 R N 2.171 122.654 120.500 -0.029 0.000 2.193 40 R HA -0.083 4.257 4.340 0.000 0.000 0.229 40 R C 1.836 178.116 176.300 -0.033 0.000 1.110 40 R CA 1.686 57.766 56.100 -0.033 0.000 0.988 40 R CB -1.436 28.842 30.300 -0.036 0.000 0.871 40 R HN 0.622 nan 8.270 nan 0.000 0.458 41 T N -1.844 112.692 114.554 -0.030 0.000 3.219 41 T HA 0.022 4.372 4.350 0.000 0.000 0.249 41 T C 1.433 176.116 174.700 -0.028 0.000 1.099 41 T CA 0.544 62.626 62.100 -0.030 0.000 0.988 41 T CB 0.205 69.058 68.868 -0.026 0.000 0.999 41 T HN 0.434 nan 8.240 nan 0.000 0.550 42 T N -0.808 113.730 114.554 -0.026 0.000 3.060 42 T HA 0.337 4.687 4.350 0.000 0.000 0.249 42 T C 0.459 175.144 174.700 -0.026 0.000 1.079 42 T CA -0.576 61.510 62.100 -0.022 0.000 1.013 42 T CB -0.330 68.527 68.868 -0.019 0.000 0.975 42 T HN 0.369 nan 8.240 nan 0.000 0.518 43 L N 2.470 123.674 121.223 -0.032 0.000 2.367 43 L HA 0.569 4.909 4.340 0.000 0.000 0.275 43 L C 0.679 177.520 176.870 -0.047 0.000 1.129 43 L CA 1.457 56.275 54.840 -0.037 0.000 0.839 43 L CB -0.216 41.819 42.059 -0.040 0.000 1.133 43 L HN 0.657 nan 8.230 nan 0.000 0.453 44 G N 3.936 112.708 108.800 -0.045 0.000 2.757 44 G HA2 -0.182 3.779 3.960 0.000 0.000 0.638 44 G HA3 -0.182 3.779 3.960 0.000 0.000 0.638 44 G C -2.215 172.647 174.900 -0.062 0.000 1.344 44 G CA -0.399 44.663 45.100 -0.063 0.000 0.855 44 G HN 0.508 nan 8.290 nan 0.000 0.537 45 P HA 0.067 nan 4.420 nan 0.000 0.225 45 P C 1.299 178.558 177.300 -0.068 0.000 1.148 45 P CA 1.134 64.196 63.100 -0.063 0.000 0.779 45 P CB 0.159 31.768 31.700 -0.153 0.000 0.780 46 K N -0.538 119.784 120.400 -0.131 0.000 2.399 46 K HA 0.249 4.569 4.320 0.000 0.000 0.204 46 K C 0.991 177.563 176.600 -0.047 0.000 1.023 46 K CA -0.078 56.157 56.287 -0.087 0.000 1.127 46 K CB 0.042 32.461 32.500 -0.135 0.000 0.856 46 K HN 0.054 nan 8.250 nan 0.000 0.514 47 G N 1.239 110.016 108.800 -0.039 0.000 2.491 47 G HA2 0.168 4.128 3.960 0.000 0.000 0.238 47 G HA3 0.168 4.128 3.960 0.000 0.000 0.238 47 G C 0.158 175.050 174.900 -0.014 0.000 1.277 47 G CA -0.185 44.898 45.100 -0.027 0.000 0.851 47 G HN -0.040 nan 8.290 nan 0.000 0.573 48 M N 0.572 120.163 119.600 -0.015 0.000 2.762 48 M HA 0.422 4.902 4.480 0.000 0.000 0.306 48 M C -0.659 175.636 176.300 -0.009 0.000 1.223 48 M CA -0.749 54.545 55.300 -0.010 0.000 0.896 48 M CB 1.923 34.516 32.600 -0.012 0.000 1.684 48 M HN 0.386 nan 8.290 nan 0.000 0.491 49 D N 0.579 120.974 120.400 -0.008 0.000 2.392 49 D HA 0.564 5.204 4.640 0.000 0.000 0.246 49 D C -0.605 175.688 176.300 -0.011 0.000 1.013 49 D CA -0.427 53.568 54.000 -0.008 0.000 0.993 49 D CB 1.461 42.258 40.800 -0.004 0.000 1.219 49 D HN 0.265 nan 8.370 nan 0.000 0.538 50 K N 0.185 120.579 120.400 -0.010 0.000 2.328 50 K HA 0.567 4.887 4.320 0.000 0.000 0.246 50 K C -0.655 175.937 176.600 -0.013 0.000 0.955 50 K CA -0.818 55.462 56.287 -0.012 0.000 0.817 50 K CB 2.692 35.186 32.500 -0.010 0.000 1.208 50 K HN 0.292 nan 8.250 nan 0.000 0.432 51 M N 3.883 123.472 119.600 -0.019 0.000 2.125 51 M HA 0.366 4.846 4.480 0.000 0.000 0.321 51 M C -1.812 174.479 176.300 -0.016 0.000 0.983 51 M CA -0.688 54.596 55.300 -0.026 0.000 0.934 51 M CB 0.657 33.232 32.600 -0.043 0.000 1.542 51 M HN 0.473 nan 8.290 nan 0.000 0.424 52 L N 6.048 127.267 121.223 -0.006 0.000 2.305 52 L HA 0.659 4.999 4.340 0.000 0.000 0.284 52 L C -1.054 175.820 176.870 0.007 0.000 1.013 52 L CA -1.043 53.798 54.840 0.001 0.000 0.819 52 L CB 1.675 43.739 42.059 0.007 0.000 1.227 52 L HN 0.395 nan 8.230 nan 0.000 0.417 53 V N 1.715 121.632 119.914 0.004 0.000 2.378 53 V HA 0.223 4.343 4.120 0.000 0.000 0.288 53 V C -0.253 175.846 176.094 0.010 0.000 1.016 53 V CA -0.793 61.513 62.300 0.009 0.000 0.840 53 V CB 1.517 33.341 31.823 0.002 0.000 0.994 53 V HN 0.836 nan 8.190 nan 0.000 0.431 54 D N 3.412 123.821 120.400 0.014 0.000 2.440 54 D HA 0.143 4.783 4.640 0.000 0.000 0.269 54 D C 1.560 177.867 176.300 0.010 0.000 1.249 54 D CA 0.155 54.162 54.000 0.012 0.000 1.055 54 D CB 0.446 41.254 40.800 0.013 0.000 1.104 54 D HN 0.419 nan 8.370 nan 0.000 0.561 55 S N -0.805 114.900 115.700 0.009 0.000 2.383 55 S HA -0.184 4.287 4.470 0.000 0.000 0.229 55 S C 1.964 176.569 174.600 0.009 0.000 1.030 55 S CA 0.846 59.051 58.200 0.008 0.000 1.002 55 S CB -0.888 62.316 63.200 0.007 0.000 0.829 55 S HN 0.528 nan 8.310 nan 0.000 0.467 56 L N 0.696 121.925 121.223 0.010 0.000 2.313 56 L HA 0.238 4.579 4.340 0.000 0.000 0.214 56 L C 2.169 179.046 176.870 0.013 0.000 1.119 56 L CA 0.731 55.577 54.840 0.011 0.000 0.809 56 L CB -0.919 41.146 42.059 0.011 0.000 0.933 56 L HN 0.673 nan 8.230 nan 0.000 0.449 57 G N -0.056 108.753 108.800 0.015 0.000 2.192 57 G HA2 -0.240 3.720 3.960 0.000 0.000 0.193 57 G HA3 -0.240 3.720 3.960 0.000 0.000 0.193 57 G C -0.060 174.857 174.900 0.028 0.000 0.999 57 G CA -0.011 45.099 45.100 0.018 0.000 0.659 57 G HN 0.381 nan 8.290 nan 0.000 0.503 58 D N 0.472 120.891 120.400 0.031 0.000 2.424 58 D HA 0.462 5.102 4.640 0.000 0.000 0.244 58 D C 0.381 176.718 176.300 0.063 0.000 1.134 58 D CA 0.016 54.045 54.000 0.047 0.000 0.881 58 D CB 0.390 41.210 40.800 0.034 0.000 1.191 58 D HN 0.171 nan 8.370 nan 0.000 0.445 59 I N 3.607 124.248 120.570 0.117 0.000 2.378 59 I HA 0.290 4.460 4.170 0.000 0.000 0.291 59 I C -0.583 175.649 176.117 0.192 0.000 0.992 59 I CA -0.774 60.599 61.300 0.122 0.000 1.154 59 I CB 1.912 39.947 38.000 0.059 0.000 1.315 59 I HN 0.153 nan 8.210 nan 0.000 0.448 60 V N 6.924 126.896 119.914 0.097 0.000 2.487 60 V HA 0.499 4.619 4.120 0.000 0.000 0.298 60 V C -0.439 175.690 176.094 0.058 0.000 1.028 60 V CA -0.716 61.645 62.300 0.101 0.000 0.860 60 V CB 2.005 33.860 31.823 0.054 0.000 0.991 60 V HN 0.396 nan 8.190 nan 0.000 0.427 61 V N 4.293 124.257 119.914 0.082 0.000 2.378 61 V HA 0.746 4.867 4.120 0.000 0.000 0.288 61 V C 0.011 176.125 176.094 0.033 0.000 1.016 61 V CA -0.048 62.267 62.300 0.026 0.000 0.840 61 V CB 1.595 33.413 31.823 -0.008 0.000 0.994 61 V HN 0.978 nan 8.190 nan 0.000 0.431 62 T N 2.497 117.059 114.554 0.014 0.000 2.762 62 T HA 0.331 4.682 4.350 0.000 0.000 0.301 62 T C 0.155 174.855 174.700 -0.000 0.000 1.299 62 T CA -0.360 61.745 62.100 0.008 0.000 1.005 62 T CB 2.102 70.973 68.868 0.006 0.000 1.377 62 T HN 0.635 nan 8.240 nan 0.000 0.504 63 N N 0.572 119.270 118.700 -0.003 0.000 2.181 63 N HA 0.073 4.814 4.740 0.000 0.000 0.207 63 N C -0.541 174.963 175.510 -0.009 0.000 1.182 63 N CA -0.024 53.022 53.050 -0.006 0.000 0.893 63 N CB 0.482 38.966 38.487 -0.005 0.000 1.032 63 N HN 0.610 nan 8.380 nan 0.000 0.513 64 D N 1.003 121.397 120.400 -0.009 0.000 2.338 64 D HA 0.025 4.665 4.640 0.000 0.000 0.255 64 D C 1.500 177.794 176.300 -0.009 0.000 1.237 64 D CA -0.143 53.850 54.000 -0.011 0.000 0.883 64 D CB 0.796 41.588 40.800 -0.013 0.000 1.087 64 D HN 0.132 nan 8.370 nan 0.000 0.485 65 C N 4.184 123.478 119.300 -0.010 0.000 2.398 65 C HA -0.191 4.269 4.460 0.000 0.000 0.276 65 C C 2.580 177.565 174.990 -0.007 0.000 1.222 65 C CA 1.502 60.514 59.018 -0.010 0.000 1.746 65 C CB -1.259 26.474 27.740 -0.013 0.000 2.039 65 C HN 0.793 nan 8.230 nan 0.000 0.470 66 A N -0.423 122.393 122.820 -0.006 0.000 1.883 66 A HA -0.171 4.149 4.320 0.000 0.000 0.217 66 A C 2.327 179.909 177.584 -0.002 0.000 1.186 66 A CA 2.772 54.807 52.037 -0.004 0.000 0.624 66 A CB -1.413 17.585 19.000 -0.003 0.000 0.822 66 A HN 0.653 nan 8.150 nan 0.000 0.444 67 T N 0.312 114.864 114.554 -0.004 0.000 2.821 67 T HA -0.068 4.282 4.350 0.000 0.000 0.267 67 T C 1.807 176.508 174.700 0.000 0.000 1.046 67 T CA 1.268 63.367 62.100 -0.002 0.000 1.139 67 T CB -0.253 68.612 68.868 -0.004 0.000 0.871 67 T HN 0.302 nan 8.240 nan 0.000 0.454 68 I N 1.265 121.834 120.570 -0.002 0.000 2.142 68 I HA -0.071 4.100 4.170 0.000 0.000 0.240 68 I C 2.267 178.383 176.117 -0.001 0.000 1.078 68 I CA 1.442 62.741 61.300 -0.001 0.000 1.343 68 I CB -1.127 36.870 38.000 -0.005 0.000 1.046 68 I HN 0.278 nan 8.210 nan 0.000 0.405 69 L N 0.269 121.491 121.223 -0.001 0.000 2.362 69 L HA -0.183 4.158 4.340 0.000 0.000 0.219 69 L C 1.962 178.834 176.870 0.003 0.000 1.134 69 L CA 1.002 55.842 54.840 0.000 0.000 0.807 69 L CB -0.549 41.509 42.059 -0.001 0.000 0.927 69 L HN 0.283 nan 8.230 nan 0.000 0.447 70 D N -0.174 120.228 120.400 0.003 0.000 2.240 70 D HA -0.121 4.519 4.640 0.000 0.000 0.206 70 D C 2.154 178.457 176.300 0.005 0.000 0.963 70 D CA 0.834 54.836 54.000 0.005 0.000 0.863 70 D CB 0.339 41.142 40.800 0.004 0.000 0.973 70 D HN -0.135 nan 8.370 nan 0.000 0.501 71 K N 0.055 120.458 120.400 0.005 0.000 2.243 71 K HA 0.072 4.392 4.320 0.000 0.000 0.201 71 K C 0.424 177.028 176.600 0.007 0.000 1.051 71 K CA 0.039 56.330 56.287 0.007 0.000 0.970 71 K CB 0.265 32.770 32.500 0.009 0.000 0.755 71 K HN 0.257 nan 8.250 nan 0.000 0.465 72 I N 2.274 122.847 120.570 0.006 0.000 2.588 72 I HA -0.062 4.108 4.170 0.000 0.000 0.283 72 I C 0.322 176.443 176.117 0.007 0.000 1.119 72 I CA -0.454 60.849 61.300 0.005 0.000 1.419 72 I CB 0.418 38.420 38.000 0.004 0.000 1.394 72 I HN -0.028 nan 8.210 nan 0.000 0.562 73 D N 7.023 127.428 120.400 0.008 0.000 2.483 73 D HA 0.274 4.914 4.640 0.000 0.000 0.220 73 D C -0.330 175.977 176.300 0.012 0.000 1.173 73 D CA -0.158 53.847 54.000 0.009 0.000 0.964 73 D CB -0.122 40.683 40.800 0.008 0.000 1.046 73 D HN 0.276 nan 8.370 nan 0.000 0.517 74 L N 3.281 124.512 121.223 0.014 0.000 2.326 74 L HA 0.206 4.547 4.340 0.000 0.000 0.278 74 L C 1.545 178.430 176.870 0.025 0.000 1.092 74 L CA -0.572 54.281 54.840 0.022 0.000 0.810 74 L CB 1.423 43.497 42.059 0.024 0.000 1.153 74 L HN 0.292 nan 8.230 nan 0.000 0.439 75 Q N 0.778 120.600 119.800 0.036 0.000 2.263 75 Q HA 0.019 4.359 4.340 0.000 0.000 0.196 75 Q C 0.425 176.443 176.000 0.030 0.000 0.965 75 Q CA 0.532 56.352 55.803 0.029 0.000 0.851 75 Q CB -0.137 28.620 28.738 0.031 0.000 0.948 75 Q HN 0.595 nan 8.270 nan 0.000 0.516 76 H N 3.174 122.234 119.070 -0.017 0.000 3.094 76 H HA -0.042 4.514 4.556 0.000 0.000 0.320 76 H C -1.573 173.741 175.328 -0.024 0.000 1.000 76 H CA -0.683 55.348 56.048 -0.028 0.000 1.413 76 H CB 1.045 30.780 29.762 -0.044 0.000 1.405 76 H HN -0.076 nan 8.280 nan 0.000 0.586 77 P HA -0.229 nan 4.420 nan 0.000 0.216 77 P C 0.925 178.268 177.300 0.071 0.000 1.153 77 P CA 2.239 65.269 63.100 -0.116 0.000 0.858 77 P CB 0.068 31.638 31.700 -0.217 0.000 0.789 78 A N -0.267 122.744 122.820 0.319 0.000 1.930 78 A HA -0.065 4.255 4.320 0.000 0.000 0.217 78 A C 2.310 179.975 177.584 0.134 0.000 1.175 78 A CA 1.929 54.104 52.037 0.230 0.000 0.627 78 A CB -1.554 17.572 19.000 0.209 0.000 0.815 78 A HN 0.191 nan 8.150 nan 0.000 0.443 79 A N 0.015 122.932 122.820 0.163 0.000 1.902 79 A HA -0.151 4.169 4.320 0.000 0.000 0.217 79 A C 2.083 179.696 177.584 0.049 0.000 1.181 79 A CA 1.722 53.797 52.037 0.064 0.000 0.623 79 A CB -0.422 18.615 19.000 0.062 0.000 0.818 79 A HN 0.529 nan 8.150 nan 0.000 0.443 80 K N -0.869 119.565 120.400 0.056 0.000 2.147 80 K HA -0.075 4.245 4.320 0.000 0.000 0.205 80 K C 1.980 178.595 176.600 0.025 0.000 1.049 80 K CA 1.562 57.868 56.287 0.031 0.000 0.936 80 K CB -0.289 32.224 32.500 0.021 0.000 0.722 80 K HN 0.525 nan 8.250 nan 0.000 0.446 81 M N 0.019 119.639 119.600 0.032 0.000 2.175 81 M HA -0.117 4.363 4.480 0.000 0.000 0.264 81 M C 2.018 178.329 176.300 0.019 0.000 1.063 81 M CA 1.187 56.503 55.300 0.025 0.000 1.119 81 M CB -0.127 32.491 32.600 0.031 0.000 1.377 81 M HN 0.100 nan 8.290 nan 0.000 0.415 82 M N -0.376 119.234 119.600 0.017 0.000 2.213 82 M HA -0.110 4.370 4.480 0.000 0.000 0.263 82 M C 2.188 178.491 176.300 0.005 0.000 1.062 82 M CA 1.227 56.531 55.300 0.007 0.000 1.105 82 M CB -1.235 31.365 32.600 -0.000 0.000 1.385 82 M HN 0.141 nan 8.290 nan 0.000 0.417 83 V N 0.687 120.606 119.914 0.009 0.000 2.332 83 V HA -0.264 3.856 4.120 0.000 0.000 0.248 83 V C 2.255 178.353 176.094 0.007 0.000 1.055 83 V CA 1.774 64.078 62.300 0.007 0.000 1.038 83 V CB -0.846 30.983 31.823 0.009 0.000 0.651 83 V HN 0.496 nan 8.190 nan 0.000 0.450 84 E N -0.066 120.140 120.200 0.010 0.000 2.085 84 E HA -0.188 4.162 4.350 0.000 0.000 0.194 84 E C 2.274 178.880 176.600 0.009 0.000 0.994 84 E CA 1.558 57.964 56.400 0.010 0.000 0.801 84 E CB -0.314 29.394 29.700 0.013 0.000 0.743 84 E HN 0.491 nan 8.360 nan 0.000 0.453 85 V N 1.706 121.625 119.914 0.008 0.000 2.233 85 V HA -0.321 3.799 4.120 0.000 0.000 0.247 85 V C 2.437 178.532 176.094 0.002 0.000 1.050 85 V CA 2.086 64.389 62.300 0.006 0.000 1.010 85 V CB -0.861 30.963 31.823 0.001 0.000 0.637 85 V HN 0.339 nan 8.190 nan 0.000 0.444 86 A N -0.461 122.359 122.820 -0.000 0.000 1.902 86 A HA -0.285 4.035 4.320 0.000 0.000 0.217 86 A C 2.350 179.935 177.584 0.001 0.000 1.181 86 A CA 2.301 54.337 52.037 -0.002 0.000 0.623 86 A CB -0.526 18.471 19.000 -0.004 0.000 0.818 86 A HN 0.554 nan 8.150 nan 0.000 0.443 87 K N -1.019 119.383 120.400 0.004 0.000 2.026 87 K HA -0.132 4.188 4.320 0.000 0.000 0.208 87 K C 2.009 178.613 176.600 0.007 0.000 1.048 87 K CA 1.874 58.164 56.287 0.006 0.000 0.929 87 K CB -0.323 32.181 32.500 0.007 0.000 0.713 87 K HN 0.434 nan 8.250 nan 0.000 0.439 88 T N 0.707 115.266 114.554 0.008 0.000 2.777 88 T HA -0.165 4.185 4.350 0.000 0.000 0.266 88 T C 1.733 176.439 174.700 0.009 0.000 1.040 88 T CA 1.525 63.631 62.100 0.010 0.000 1.141 88 T CB -0.194 68.681 68.868 0.011 0.000 0.868 88 T HN 0.324 nan 8.240 nan 0.000 0.444 89 Q N 1.472 121.276 119.800 0.007 0.000 2.170 89 Q HA -0.135 4.205 4.340 0.000 0.000 0.203 89 Q C 1.788 177.791 176.000 0.006 0.000 0.976 89 Q CA 1.952 57.758 55.803 0.006 0.000 0.858 89 Q CB -0.486 28.253 28.738 0.001 0.000 0.907 89 Q HN 0.570 nan 8.270 nan 0.000 0.433 90 D N -0.683 119.721 120.400 0.006 0.000 2.123 90 D HA -0.117 4.523 4.640 0.000 0.000 0.200 90 D C 1.475 177.781 176.300 0.011 0.000 0.976 90 D CA 1.180 55.184 54.000 0.006 0.000 0.831 90 D CB 0.137 40.940 40.800 0.005 0.000 0.974 90 D HN 0.236 nan 8.370 nan 0.000 0.469 91 K N -0.096 120.311 120.400 0.012 0.000 2.103 91 K HA -0.074 4.246 4.320 0.000 0.000 0.204 91 K C 2.062 178.672 176.600 0.015 0.000 1.052 91 K CA 0.824 57.120 56.287 0.014 0.000 0.945 91 K CB 0.079 32.587 32.500 0.013 0.000 0.722 91 K HN 0.161 nan 8.250 nan 0.000 0.443 92 E N 0.065 120.273 120.200 0.013 0.000 2.046 92 E HA -0.082 4.268 4.350 0.000 0.000 0.190 92 E C 1.544 178.153 176.600 0.014 0.000 0.982 92 E CA 1.285 57.693 56.400 0.014 0.000 0.800 92 E CB 0.178 29.886 29.700 0.013 0.000 0.756 92 E HN 0.291 nan 8.360 nan 0.000 0.449 93 A N -1.316 121.512 122.820 0.012 0.000 2.427 93 A HA 0.509 4.829 4.320 0.000 0.000 0.225 93 A C 1.497 179.088 177.584 0.012 0.000 1.257 93 A CA 1.091 53.135 52.037 0.012 0.000 0.985 93 A CB 0.672 19.678 19.000 0.010 0.000 1.136 93 A HN 0.267 nan 8.150 nan 0.000 0.538 94 G N 0.122 108.929 108.800 0.011 0.000 5.045 94 G HA2 -0.265 3.695 3.960 0.000 0.000 0.229 94 G HA3 -0.265 3.695 3.960 0.000 0.000 0.229 94 G C -0.002 174.900 174.900 0.004 0.000 1.440 94 G CA 0.342 45.447 45.100 0.009 0.000 0.936 94 G HN 0.465 nan 8.290 nan 0.000 0.690 95 D N 1.780 122.182 120.400 0.003 0.000 2.354 95 D HA 0.494 5.134 4.640 0.000 0.000 0.247 95 D C 1.287 177.586 176.300 -0.002 0.000 1.138 95 D CA 1.539 55.539 54.000 -0.000 0.000 0.958 95 D CB 0.692 41.493 40.800 0.001 0.000 1.144 95 D HN 1.723 nan 8.370 nan 0.000 0.458 96 G N -0.110 108.686 108.800 -0.006 0.000 2.141 96 G HA2 -0.302 3.658 3.960 0.000 0.000 0.231 96 G HA3 -0.302 3.658 3.960 0.000 0.000 0.231 96 G C 1.054 175.947 174.900 -0.011 0.000 0.984 96 G CA 0.967 46.062 45.100 -0.009 0.000 0.660 96 G HN 0.579 nan 8.290 nan 0.000 0.525 97 T N -3.026 111.522 114.554 -0.010 0.000 2.812 97 T HA -0.031 4.319 4.350 0.000 0.000 0.264 97 T C 2.235 176.925 174.700 -0.016 0.000 1.042 97 T CA 2.442 64.536 62.100 -0.011 0.000 1.140 97 T CB -0.502 68.361 68.868 -0.008 0.000 0.870 97 T HN 0.245 nan 8.240 nan 0.000 0.445 98 T N 2.064 116.607 114.554 -0.018 0.000 2.708 98 T HA -0.091 4.259 4.350 0.000 0.000 0.266 98 T C 2.241 176.923 174.700 -0.029 0.000 1.037 98 T CA 1.890 63.976 62.100 -0.023 0.000 1.146 98 T CB -1.039 67.815 68.868 -0.024 0.000 0.865 98 T HN 0.490 nan 8.240 nan 0.000 0.435 99 T N 2.091 116.627 114.554 -0.029 0.000 2.665 99 T HA -0.131 4.219 4.350 0.000 0.000 0.268 99 T C 2.363 177.038 174.700 -0.041 0.000 1.035 99 T CA 1.385 63.464 62.100 -0.036 0.000 1.151 99 T CB -0.650 68.199 68.868 -0.031 0.000 0.862 99 T HN 0.450 nan 8.240 nan 0.000 0.438 100 A N 0.873 123.674 122.820 -0.031 0.000 1.865 100 A HA -0.087 4.233 4.320 0.000 0.000 0.217 100 A C 2.619 180.180 177.584 -0.038 0.000 1.191 100 A CA 1.733 53.751 52.037 -0.032 0.000 0.623 100 A CB -1.119 17.870 19.000 -0.018 0.000 0.826 100 A HN 0.357 nan 8.150 nan 0.000 0.444 101 V N -0.388 119.507 119.914 -0.031 0.000 2.295 101 V HA -0.236 3.884 4.120 0.000 0.000 0.246 101 V C 2.577 178.645 176.094 -0.043 0.000 1.049 101 V CA 2.006 64.287 62.300 -0.031 0.000 1.024 101 V CB -0.825 30.983 31.823 -0.024 0.000 0.648 101 V HN 0.371 nan 8.190 nan 0.000 0.447 102 V N -0.232 119.654 119.914 -0.047 0.000 2.343 102 V HA -0.258 3.862 4.120 0.000 0.000 0.247 102 V C 2.159 178.208 176.094 -0.076 0.000 1.051 102 V CA 2.181 64.447 62.300 -0.056 0.000 1.036 102 V CB -0.474 31.317 31.823 -0.053 0.000 0.654 102 V HN 0.447 nan 8.190 nan 0.000 0.451 103 I N 0.188 120.704 120.570 -0.090 0.000 2.252 103 I HA -0.203 3.967 4.170 0.000 0.000 0.245 103 I C 2.688 178.718 176.117 -0.145 0.000 1.102 103 I CA 1.277 62.495 61.300 -0.137 0.000 1.385 103 I CB -0.616 37.293 38.000 -0.152 0.000 1.064 103 I HN 0.279 nan 8.210 nan 0.000 0.414 104 A N 1.095 123.856 122.820 -0.100 0.000 1.884 104 A HA -0.232 4.089 4.320 0.000 0.000 0.219 104 A C 2.435 179.984 177.584 -0.058 0.000 1.197 104 A CA 2.333 54.327 52.037 -0.071 0.000 0.637 104 A CB -1.611 17.366 19.000 -0.038 0.000 0.827 104 A HN 0.472 nan 8.150 nan 0.000 0.450 105 G N -0.924 107.843 108.800 -0.055 0.000 2.421 105 G HA2 -0.231 3.729 3.960 0.000 0.000 0.216 105 G HA3 -0.231 3.729 3.960 0.000 0.000 0.216 105 G C 1.475 176.345 174.900 -0.050 0.000 1.171 105 G CA 1.349 46.421 45.100 -0.046 0.000 0.775 105 G HN 0.586 nan 8.290 nan 0.000 0.543 106 E N -0.253 119.903 120.200 -0.072 0.000 2.106 106 E HA -0.054 4.297 4.350 0.000 0.000 0.192 106 E C 2.353 178.907 176.600 -0.076 0.000 0.984 106 E CA 0.363 56.718 56.400 -0.075 0.000 0.806 106 E CB -0.320 29.321 29.700 -0.099 0.000 0.750 106 E HN 0.227 nan 8.360 nan 0.000 0.458 107 L N 0.191 121.341 121.223 -0.121 0.000 2.042 107 L HA -0.122 4.218 4.340 0.000 0.000 0.210 107 L C 2.127 179.068 176.870 0.118 0.000 1.076 107 L CA 1.563 56.335 54.840 -0.113 0.000 0.749 107 L CB -0.660 41.262 42.059 -0.228 0.000 0.893 107 L HN 0.290 nan 8.230 nan 0.000 0.432 108 L N -1.461 119.800 121.223 0.064 0.000 2.156 108 L HA -0.158 4.182 4.340 0.000 0.000 0.208 108 L C 2.690 179.583 176.870 0.038 0.000 1.095 108 L CA 0.830 55.710 54.840 0.066 0.000 0.770 108 L CB -0.422 41.651 42.059 0.023 0.000 0.914 108 L HN 0.256 nan 8.230 nan 0.000 0.439 109 R N 0.399 120.909 120.500 0.016 0.000 2.066 109 R HA -0.146 4.195 4.340 0.000 0.000 0.232 109 R C 2.210 178.525 176.300 0.024 0.000 1.131 109 R CA 1.157 57.259 56.100 0.004 0.000 0.955 109 R CB 0.093 30.385 30.300 -0.013 0.000 0.851 109 R HN 0.122 nan 8.270 nan 0.000 0.432 110 K N 0.331 120.761 120.400 0.050 0.000 2.148 110 K HA -0.049 4.271 4.320 0.000 0.000 0.204 110 K C 1.913 178.574 176.600 0.102 0.000 1.050 110 K CA 1.223 57.558 56.287 0.080 0.000 0.942 110 K CB -0.287 32.275 32.500 0.103 0.000 0.724 110 K HN 0.274 nan 8.250 nan 0.000 0.446 111 A N 1.327 124.217 122.820 0.117 0.000 1.898 111 A HA -0.185 4.135 4.320 0.000 0.000 0.216 111 A C 2.156 179.721 177.584 -0.031 0.000 1.181 111 A CA 1.660 53.698 52.037 0.001 0.000 0.620 111 A CB -0.402 18.558 19.000 -0.067 0.000 0.819 111 A HN 0.435 nan 8.150 nan 0.000 0.442 112 E N 0.043 120.236 120.200 -0.012 0.000 2.204 112 E HA -0.204 4.146 4.350 0.000 0.000 0.195 112 E C 1.742 178.332 176.600 -0.017 0.000 0.990 112 E CA 1.239 57.626 56.400 -0.022 0.000 0.821 112 E CB -0.116 29.572 29.700 -0.019 0.000 0.750 112 E HN 0.747 nan 8.360 nan 0.000 0.477 113 E N 0.021 120.219 120.200 -0.003 0.000 2.150 113 E HA -0.149 4.202 4.350 0.000 0.000 0.193 113 E C 2.055 178.653 176.600 -0.004 0.000 0.985 113 E CA 0.827 57.227 56.400 0.000 0.000 0.814 113 E CB 0.054 29.761 29.700 0.012 0.000 0.752 113 E HN 0.395 nan 8.360 nan 0.000 0.466 114 L N 0.382 121.599 121.223 -0.010 0.000 2.179 114 L HA -0.070 4.270 4.340 0.000 0.000 0.208 114 L C 2.363 179.213 176.870 -0.033 0.000 1.096 114 L CA 0.455 55.284 54.840 -0.019 0.000 0.779 114 L CB -0.256 41.785 42.059 -0.030 0.000 0.922 114 L HN 0.144 nan 8.230 nan 0.000 0.443 115 L N -0.249 120.946 121.223 -0.046 0.000 2.093 115 L HA -0.213 4.128 4.340 0.000 0.000 0.208 115 L C 2.260 179.107 176.870 -0.038 0.000 1.085 115 L CA 1.186 55.993 54.840 -0.055 0.000 0.755 115 L CB -0.454 41.568 42.059 -0.062 0.000 0.904 115 L HN 0.326 nan 8.230 nan 0.000 0.435 116 D N -0.279 120.105 120.400 -0.026 0.000 2.348 116 D HA -0.199 4.442 4.640 0.000 0.000 0.216 116 D C 1.869 178.161 176.300 -0.013 0.000 0.970 116 D CA 0.718 54.707 54.000 -0.018 0.000 0.889 116 D CB 0.316 41.108 40.800 -0.013 0.000 0.912 116 D HN 0.389 nan 8.370 nan 0.000 0.524 117 Q N 0.237 120.030 119.800 -0.012 0.000 2.320 117 Q HA 0.032 4.372 4.340 0.000 0.000 0.201 117 Q C -0.193 175.803 176.000 -0.006 0.000 0.910 117 Q CA 0.112 55.912 55.803 -0.006 0.000 0.946 117 Q CB -0.026 28.710 28.738 -0.003 0.000 1.062 117 Q HN 0.199 nan 8.270 nan 0.000 0.503 118 N N -0.364 118.329 118.700 -0.012 0.000 2.850 118 N HA -0.171 4.569 4.740 0.000 0.000 0.249 118 N C -0.912 174.597 175.510 -0.001 0.000 1.060 118 N CA 0.242 53.286 53.050 -0.010 0.000 0.825 118 N CB -1.082 37.406 38.487 0.000 0.000 1.132 118 N HN 0.280 nan 8.380 nan 0.000 0.564 119 I N 1.433 121.998 120.570 -0.008 0.000 2.496 119 I HA -0.016 4.154 4.170 0.000 0.000 0.285 119 I C 1.255 177.374 176.117 0.005 0.000 1.080 119 I CA -0.152 61.154 61.300 0.009 0.000 1.404 119 I CB 0.338 38.336 38.000 -0.004 0.000 1.403 119 I HN 0.193 nan 8.210 nan 0.000 0.539 120 H N 9.317 128.370 119.070 -0.027 0.000 2.886 120 H HA 0.065 4.621 4.556 0.000 0.000 0.329 120 H C -1.595 173.708 175.328 -0.041 0.000 1.044 120 H CA -1.395 54.636 56.048 -0.028 0.000 1.456 120 H CB 1.408 31.157 29.762 -0.021 0.000 1.464 120 H HN 0.379 nan 8.280 nan 0.000 0.573 121 P HA -0.194 nan 4.420 nan 0.000 0.218 121 P C 1.577 178.904 177.300 0.045 0.000 1.146 121 P CA 1.154 64.179 63.100 -0.126 0.000 0.820 121 P CB 0.279 31.862 31.700 -0.194 0.000 0.778 122 S N -0.901 115.003 115.700 0.340 0.000 2.368 122 S HA -0.125 4.345 4.470 0.000 0.000 0.225 122 S C 1.804 176.466 174.600 0.103 0.000 1.030 122 S CA 0.939 59.279 58.200 0.233 0.000 0.999 122 S CB -0.720 62.602 63.200 0.204 0.000 0.844 122 S HN -0.127 nan 8.310 nan 0.000 0.459 123 I N 1.962 122.596 120.570 0.108 0.000 2.163 123 I HA -0.068 4.102 4.170 0.000 0.000 0.240 123 I C 2.185 178.300 176.117 -0.002 0.000 1.081 123 I CA 1.095 62.418 61.300 0.039 0.000 1.353 123 I CB -0.819 37.205 38.000 0.039 0.000 1.054 123 I HN 0.314 nan 8.210 nan 0.000 0.407 124 I N -0.287 120.253 120.570 -0.050 0.000 2.151 124 I HA -0.362 3.808 4.170 0.000 0.000 0.243 124 I C 2.522 178.516 176.117 -0.205 0.000 1.080 124 I CA 1.779 62.970 61.300 -0.181 0.000 1.339 124 I CB -0.821 37.013 38.000 -0.278 0.000 1.039 124 I HN 0.240 nan 8.210 nan 0.000 0.409 125 T N 0.361 114.852 114.554 -0.106 0.000 2.720 125 T HA -0.247 4.103 4.350 0.000 0.000 0.268 125 T C 1.981 176.719 174.700 0.062 0.000 1.037 125 T CA 1.707 63.799 62.100 -0.014 0.000 1.144 125 T CB -0.146 68.731 68.868 0.016 0.000 0.864 125 T HN 0.304 nan 8.240 nan 0.000 0.444 126 K N 0.012 120.439 120.400 0.044 0.000 2.057 126 K HA -0.054 4.266 4.320 0.000 0.000 0.206 126 K C 2.428 179.073 176.600 0.074 0.000 1.050 126 K CA 1.407 57.726 56.287 0.053 0.000 0.935 126 K CB -0.520 31.999 32.500 0.031 0.000 0.715 126 K HN 0.353 nan 8.250 nan 0.000 0.439 127 G N -0.115 108.733 108.800 0.080 0.000 2.418 127 G HA2 -0.242 3.718 3.960 0.000 0.000 0.217 127 G HA3 -0.242 3.718 3.960 0.000 0.000 0.217 127 G C 1.356 176.384 174.900 0.212 0.000 1.158 127 G CA 0.735 45.903 45.100 0.115 0.000 0.771 127 G HN 0.382 nan 8.290 nan 0.000 0.545 128 Y N 0.977 121.312 120.300 0.059 0.000 2.181 128 Y HA -0.114 4.437 4.550 0.000 0.000 0.288 128 Y C 3.260 179.141 175.900 -0.032 0.000 1.146 128 Y CA 0.406 58.571 58.100 0.109 0.000 1.164 128 Y CB 0.063 38.673 38.460 0.251 0.000 0.982 128 Y HN 0.310 nan 8.280 nan 0.000 0.515 129 A N 0.165 123.090 122.820 0.175 0.000 1.902 129 A HA -0.176 4.144 4.320 0.000 0.000 0.217 129 A C 2.154 179.738 177.584 -0.001 0.000 1.181 129 A CA 1.326 53.409 52.037 0.077 0.000 0.623 129 A CB -0.976 18.072 19.000 0.079 0.000 0.818 129 A HN 0.471 nan 8.150 nan 0.000 0.443 130 L N -0.907 120.331 121.223 0.025 0.000 2.046 130 L HA -0.197 4.144 4.340 0.000 0.000 0.208 130 L C 3.106 179.973 176.870 -0.006 0.000 1.077 130 L CA 1.105 55.985 54.840 0.067 0.000 0.747 130 L CB -0.520 41.625 42.059 0.143 0.000 0.896 130 L HN 0.451 nan 8.230 nan 0.000 0.432 131 A N -0.154 122.551 122.820 -0.191 0.000 1.898 131 A HA -0.121 4.199 4.320 0.000 0.000 0.216 131 A C 2.514 179.677 177.584 -0.702 0.000 1.181 131 A CA 1.578 53.303 52.037 -0.519 0.000 0.620 131 A CB -0.625 17.763 19.000 -1.020 0.000 0.819 131 A HN 0.398 nan 8.150 nan 0.000 0.442 132 A N -0.204 122.222 122.820 -0.656 0.000 1.877 132 A HA -0.170 4.151 4.320 0.000 0.000 0.216 132 A C 1.927 179.422 177.584 -0.148 0.000 1.186 132 A CA 1.804 53.667 52.037 -0.289 0.000 0.620 132 A CB -0.572 18.405 19.000 -0.038 0.000 0.822 132 A HN 0.582 nan 8.150 nan 0.000 0.443 133 E N -0.675 119.451 120.200 -0.123 0.000 2.077 133 E HA -0.220 4.131 4.350 0.000 0.000 0.193 133 E C 2.103 178.619 176.600 -0.138 0.000 0.989 133 E CA 1.596 57.942 56.400 -0.090 0.000 0.800 133 E CB -0.070 29.596 29.700 -0.057 0.000 0.746 133 E HN 0.487 nan 8.360 nan 0.000 0.452 134 K N 0.744 121.010 120.400 -0.222 0.000 2.057 134 K HA -0.082 4.238 4.320 0.000 0.000 0.207 134 K C 1.792 178.257 176.600 -0.225 0.000 1.049 134 K CA 1.346 57.438 56.287 -0.326 0.000 0.931 134 K CB -0.387 31.741 32.500 -0.621 0.000 0.714 134 K HN 0.121 nan 8.250 nan 0.000 0.440 135 A N 0.583 123.294 122.820 -0.182 0.000 1.908 135 A HA -0.210 4.111 4.320 0.000 0.000 0.218 135 A C 2.033 179.584 177.584 -0.055 0.000 1.181 135 A CA 1.638 53.621 52.037 -0.089 0.000 0.627 135 A CB -0.590 18.397 19.000 -0.023 0.000 0.818 135 A HN 0.379 nan 8.150 nan 0.000 0.445 136 Q N -0.245 119.522 119.800 -0.055 0.000 2.124 136 Q HA -0.170 4.170 4.340 0.000 0.000 0.202 136 Q C 1.876 177.850 176.000 -0.043 0.000 0.977 136 Q CA 1.644 57.427 55.803 -0.034 0.000 0.850 136 Q CB -0.390 28.332 28.738 -0.027 0.000 0.901 136 Q HN 0.823 nan 8.270 nan 0.000 0.429 137 E N 0.173 120.331 120.200 -0.071 0.000 2.028 137 E HA -0.118 4.233 4.350 0.000 0.000 0.191 137 E C 2.139 178.704 176.600 -0.058 0.000 0.988 137 E CA 0.730 57.088 56.400 -0.071 0.000 0.799 137 E CB -0.091 29.545 29.700 -0.106 0.000 0.755 137 E HN 0.301 nan 8.360 nan 0.000 0.447 138 I N 1.105 121.633 120.570 -0.070 0.000 2.208 138 I HA -0.307 3.863 4.170 0.000 0.000 0.245 138 I C 2.391 178.495 176.117 -0.022 0.000 1.097 138 I CA 0.999 62.271 61.300 -0.046 0.000 1.363 138 I CB -0.236 37.735 38.000 -0.048 0.000 1.051 138 I HN 0.133 nan 8.210 nan 0.000 0.413 139 L N 0.228 121.440 121.223 -0.019 0.000 2.046 139 L HA -0.244 4.096 4.340 0.000 0.000 0.208 139 L C 2.088 178.956 176.870 -0.004 0.000 1.077 139 L CA 1.309 56.146 54.840 -0.005 0.000 0.747 139 L CB -0.639 41.419 42.059 -0.002 0.000 0.896 139 L HN 0.261 nan 8.230 nan 0.000 0.432 140 D N -0.602 119.792 120.400 -0.011 0.000 2.219 140 D HA -0.187 4.453 4.640 0.000 0.000 0.205 140 D C 2.015 178.311 176.300 -0.006 0.000 0.970 140 D CA 0.875 54.871 54.000 -0.008 0.000 0.851 140 D CB 0.123 40.916 40.800 -0.012 0.000 0.943 140 D HN 0.399 nan 8.370 nan 0.000 0.488 141 E N 0.399 120.593 120.200 -0.010 0.000 2.033 141 E HA -0.078 4.272 4.350 0.000 0.000 0.189 141 E C 2.222 178.822 176.600 -0.000 0.000 0.979 141 E CA 0.401 56.797 56.400 -0.007 0.000 0.802 141 E CB 0.078 29.770 29.700 -0.013 0.000 0.763 141 E HN 0.363 nan 8.360 nan 0.000 0.449 142 I N -1.018 119.554 120.570 0.004 0.000 3.291 142 I HA 0.204 4.375 4.170 0.000 0.000 0.279 142 I C 0.907 177.031 176.117 0.012 0.000 1.294 142 I CA -0.101 61.206 61.300 0.012 0.000 1.428 142 I CB -0.222 37.793 38.000 0.024 0.000 1.070 142 I HN -0.114 nan 8.210 nan 0.000 0.478 143 A N 2.519 125.345 122.820 0.009 0.000 2.531 143 A HA 0.279 4.599 4.320 0.000 0.000 0.236 143 A C 0.265 177.854 177.584 0.010 0.000 1.062 143 A CA 0.095 52.138 52.037 0.010 0.000 0.760 143 A CB -0.038 18.967 19.000 0.008 0.000 0.995 143 A HN 0.347 nan 8.150 nan 0.000 0.501 144 I N 3.942 124.518 120.570 0.011 0.000 2.291 144 I HA 0.162 4.332 4.170 0.000 0.000 0.292 144 I C 0.333 176.457 176.117 0.011 0.000 1.064 144 I CA -0.230 61.076 61.300 0.010 0.000 1.269 144 I CB 0.301 38.307 38.000 0.010 0.000 1.418 144 I HN 0.564 nan 8.210 nan 0.000 0.485 145 R N 4.784 125.291 120.500 0.011 0.000 2.370 145 R HA 0.342 4.683 4.340 0.000 0.000 0.309 145 R C -0.177 176.132 176.300 0.014 0.000 1.059 145 R CA -0.166 55.942 56.100 0.013 0.000 0.981 145 R CB 1.326 31.634 30.300 0.013 0.000 0.972 145 R HN 0.406 nan 8.270 nan 0.000 0.437 146 V N 1.495 121.419 119.914 0.017 0.000 3.155 146 V HA 0.197 4.317 4.120 0.000 0.000 0.313 146 V C -0.672 175.436 176.094 0.024 0.000 1.162 146 V CA -0.958 61.352 62.300 0.017 0.000 1.048 146 V CB 2.732 34.562 31.823 0.012 0.000 1.092 146 V HN 0.693 nan 8.190 nan 0.000 0.447 147 D N 3.183 123.597 120.400 0.024 0.000 2.346 147 D HA 0.309 4.949 4.640 0.000 0.000 0.260 147 D C -1.687 174.634 176.300 0.035 0.000 1.252 147 D CA -1.084 52.938 54.000 0.036 0.000 0.895 147 D CB 1.660 42.479 40.800 0.032 0.000 1.097 147 D HN 0.297 nan 8.370 nan 0.000 0.489 148 P HA -0.210 nan 4.420 nan 0.000 0.221 148 P C 0.177 177.440 177.300 -0.063 0.000 1.153 148 P CA 1.269 64.403 63.100 0.056 0.000 0.858 148 P CB 0.123 31.953 31.700 0.217 0.000 0.783 149 D N -3.518 116.860 120.400 -0.037 0.000 2.501 149 D HA 0.049 4.689 4.640 0.000 0.000 0.224 149 D C -0.188 176.082 176.300 -0.049 0.000 1.202 149 D CA -0.428 53.499 54.000 -0.122 0.000 0.829 149 D CB -1.038 39.689 40.800 -0.122 0.000 1.023 149 D HN -0.008 nan 8.370 nan 0.000 0.499 150 D N 1.380 121.769 120.400 -0.019 0.000 2.502 150 D HA -0.064 4.576 4.640 0.000 0.000 0.249 150 D C 1.265 177.554 176.300 -0.017 0.000 1.188 150 D CA 0.290 54.285 54.000 -0.008 0.000 0.890 150 D CB 1.014 41.814 40.800 0.000 0.000 1.140 150 D HN 0.100 nan 8.370 nan 0.000 0.505 151 E N 3.279 123.471 120.200 -0.012 0.000 2.023 151 E HA -0.262 4.089 4.350 0.000 0.000 0.196 151 E C 1.543 178.139 176.600 -0.008 0.000 1.003 151 E CA 1.902 58.294 56.400 -0.013 0.000 0.809 151 E CB -0.063 29.634 29.700 -0.005 0.000 0.755 151 E HN 0.720 nan 8.360 nan 0.000 0.449 152 E N -0.841 119.357 120.200 -0.003 0.000 2.065 152 E HA -0.277 4.073 4.350 0.000 0.000 0.201 152 E C 1.999 178.599 176.600 -0.000 0.000 1.016 152 E CA 2.476 58.876 56.400 0.000 0.000 0.818 152 E CB -0.295 29.406 29.700 0.002 0.000 0.749 152 E HN 0.521 nan 8.360 nan 0.000 0.453 153 T N -0.912 113.641 114.554 -0.001 0.000 2.821 153 T HA -0.128 4.222 4.350 0.000 0.000 0.267 153 T C 1.921 176.619 174.700 -0.004 0.000 1.046 153 T CA 0.878 62.978 62.100 -0.000 0.000 1.139 153 T CB -0.289 68.579 68.868 0.000 0.000 0.871 153 T HN 0.052 nan 8.240 nan 0.000 0.454 154 L N 0.677 121.893 121.223 -0.012 0.000 2.012 154 L HA 0.013 4.353 4.340 0.000 0.000 0.210 154 L C 2.539 179.405 176.870 -0.006 0.000 1.073 154 L CA 1.290 56.120 54.840 -0.017 0.000 0.748 154 L CB -1.127 40.912 42.059 -0.033 0.000 0.891 154 L HN 0.262 nan 8.230 nan 0.000 0.431 155 L N -0.772 120.449 121.223 -0.003 0.000 2.046 155 L HA -0.205 4.136 4.340 0.000 0.000 0.208 155 L C 2.426 179.301 176.870 0.008 0.000 1.077 155 L CA 1.576 56.419 54.840 0.004 0.000 0.747 155 L CB -1.313 40.749 42.059 0.005 0.000 0.896 155 L HN 0.326 nan 8.230 nan 0.000 0.432 156 K N -0.516 119.888 120.400 0.007 0.000 2.032 156 K HA -0.159 4.161 4.320 0.000 0.000 0.209 156 K C 2.043 178.650 176.600 0.013 0.000 1.048 156 K CA 0.976 57.270 56.287 0.011 0.000 0.927 156 K CB -0.085 32.422 32.500 0.011 0.000 0.712 156 K HN 0.116 nan 8.250 nan 0.000 0.441 157 I N 1.217 121.792 120.570 0.009 0.000 2.163 157 I HA -0.255 3.916 4.170 0.000 0.000 0.243 157 I C 2.455 178.579 176.117 0.012 0.000 1.085 157 I CA 1.455 62.761 61.300 0.009 0.000 1.347 157 I CB -1.294 36.708 38.000 0.004 0.000 1.044 157 I HN 0.144 nan 8.210 nan 0.000 0.408 158 A N 0.542 123.369 122.820 0.012 0.000 1.930 158 A HA -0.056 4.265 4.320 0.000 0.000 0.217 158 A C 2.535 180.131 177.584 0.020 0.000 1.175 158 A CA 1.758 53.805 52.037 0.017 0.000 0.627 158 A CB -0.676 18.335 19.000 0.018 0.000 0.815 158 A HN 0.416 nan 8.150 nan 0.000 0.443 159 A N -1.128 121.704 122.820 0.020 0.000 1.930 159 A HA -0.033 4.287 4.320 0.000 0.000 0.217 159 A C 2.273 179.874 177.584 0.029 0.000 1.175 159 A CA 2.128 54.178 52.037 0.023 0.000 0.627 159 A CB -1.108 17.904 19.000 0.020 0.000 0.815 159 A HN 0.403 nan 8.150 nan 0.000 0.443 160 T N -0.547 114.024 114.554 0.028 0.000 2.777 160 T HA -0.124 4.226 4.350 0.000 0.000 0.266 160 T C 2.283 176.999 174.700 0.028 0.000 1.040 160 T CA 1.685 63.805 62.100 0.033 0.000 1.141 160 T CB -0.282 68.603 68.868 0.028 0.000 0.868 160 T HN 0.555 nan 8.240 nan 0.000 0.444 161 S N 0.709 116.422 115.700 0.021 0.000 2.368 161 S HA -0.078 4.393 4.470 0.000 0.000 0.225 161 S C 2.010 176.620 174.600 0.016 0.000 1.030 161 S CA 0.791 59.001 58.200 0.015 0.000 0.999 161 S CB -0.364 62.844 63.200 0.013 0.000 0.844 161 S HN 0.320 nan 8.310 nan 0.000 0.459 162 I N 1.482 122.064 120.570 0.020 0.000 2.353 162 I HA -0.012 4.158 4.170 0.000 0.000 0.248 162 I C 1.698 177.832 176.117 0.029 0.000 1.119 162 I CA 0.832 62.144 61.300 0.021 0.000 1.417 162 I CB -2.065 35.951 38.000 0.026 0.000 1.078 162 I HN 0.379 nan 8.210 nan 0.000 0.421 163 T N 0.614 115.192 114.554 0.040 0.000 2.940 163 T HA 0.268 4.618 4.350 0.000 0.000 0.309 163 T C 1.183 175.916 174.700 0.055 0.000 1.056 163 T CA 0.986 63.123 62.100 0.061 0.000 1.137 163 T CB 0.813 69.738 68.868 0.095 0.000 0.976 163 T HN 0.704 nan 8.240 nan 0.000 0.547 164 G N 3.293 112.131 108.800 0.064 0.000 2.175 164 G HA2 -0.175 3.785 3.960 0.000 0.000 0.244 164 G HA3 -0.175 3.785 3.960 0.000 0.000 0.244 164 G C 0.038 174.952 174.900 0.024 0.000 0.982 164 G CA 0.441 45.565 45.100 0.040 0.000 0.641 164 G HN 0.875 nan 8.290 nan 0.000 0.527 165 K N -0.703 119.712 120.400 0.025 0.000 2.306 165 K HA 0.508 4.828 4.320 0.000 0.000 0.236 165 K C 1.006 177.619 176.600 0.022 0.000 1.013 165 K CA -0.401 55.895 56.287 0.016 0.000 0.857 165 K CB 1.060 33.566 32.500 0.009 0.000 1.214 165 K HN 0.022 nan 8.250 nan 0.000 0.449 166 N N 1.059 119.771 118.700 0.020 0.000 2.137 166 N HA -0.223 4.517 4.740 0.000 0.000 0.190 166 N C 1.215 176.752 175.510 0.046 0.000 1.017 166 N CA 2.018 55.086 53.050 0.029 0.000 0.859 166 N CB -0.035 38.468 38.487 0.027 0.000 1.002 166 N HN 0.622 nan 8.380 nan 0.000 0.428 167 A N 0.325 123.175 122.820 0.050 0.000 2.238 167 A HA -0.022 4.298 4.320 0.000 0.000 0.208 167 A C 1.678 179.310 177.584 0.081 0.000 1.177 167 A CA 0.712 52.804 52.037 0.091 0.000 0.804 167 A CB -0.731 18.309 19.000 0.067 0.000 0.823 167 A HN 0.714 nan 8.150 nan 0.000 0.482 168 E N 0.211 120.432 120.200 0.036 0.000 2.273 168 E HA -0.208 4.142 4.350 0.000 0.000 0.198 168 E C 1.556 178.127 176.600 -0.049 0.000 1.002 168 E CA 1.465 57.872 56.400 0.012 0.000 0.828 168 E CB -0.568 29.146 29.700 0.022 0.000 0.747 168 E HN 0.441 nan 8.360 nan 0.000 0.491 169 S N 0.737 116.373 115.700 -0.105 0.000 2.387 169 S HA -0.170 4.300 4.470 0.000 0.000 0.230 169 S C 0.597 174.880 174.600 -0.528 0.000 1.035 169 S CA 1.719 59.713 58.200 -0.343 0.000 1.014 169 S CB -0.309 62.601 63.200 -0.483 0.000 0.836 169 S HN 0.585 nan 8.310 nan 0.000 0.466 170 H N 0.523 119.595 119.070 0.002 0.000 2.481 170 H HA 0.275 4.832 4.556 0.000 0.000 0.273 170 H C 1.265 176.595 175.328 0.004 0.000 1.145 170 H CA -0.324 55.726 56.048 0.003 0.000 0.964 170 H CB -0.008 29.757 29.762 0.006 0.000 1.722 170 H HN 0.413 nan 8.280 nan 0.000 0.573 171 K N 0.680 121.109 120.400 0.047 0.000 2.152 171 K HA -0.234 4.086 4.320 0.000 0.000 0.206 171 K C 1.678 178.302 176.600 0.041 0.000 1.048 171 K CA 1.828 58.140 56.287 0.042 0.000 0.933 171 K CB 0.257 32.768 32.500 0.019 0.000 0.721 171 K HN 0.432 nan 8.250 nan 0.000 0.447 172 E N 0.886 121.107 120.200 0.034 0.000 2.031 172 E HA -0.203 4.147 4.350 0.000 0.000 0.193 172 E C 2.108 178.733 176.600 0.043 0.000 0.994 172 E CA 1.080 57.498 56.400 0.030 0.000 0.800 172 E CB -0.076 29.636 29.700 0.020 0.000 0.752 172 E HN 0.341 nan 8.360 nan 0.000 0.447 173 L N 1.146 122.407 121.223 0.064 0.000 1.989 173 L HA -0.180 4.160 4.340 0.000 0.000 0.211 173 L C 2.224 179.128 176.870 0.056 0.000 1.071 173 L CA 1.708 56.585 54.840 0.062 0.000 0.749 173 L CB -0.625 41.482 42.059 0.080 0.000 0.890 173 L HN 0.221 nan 8.230 nan 0.000 0.431 174 L N -0.446 120.817 121.223 0.067 0.000 2.083 174 L HA -0.158 4.182 4.340 0.000 0.000 0.209 174 L C 2.683 179.582 176.870 0.049 0.000 1.083 174 L CA 1.084 55.958 54.840 0.057 0.000 0.752 174 L CB -1.000 41.094 42.059 0.058 0.000 0.899 174 L HN 0.436 nan 8.230 nan 0.000 0.433 175 A N 0.003 122.848 122.820 0.042 0.000 1.898 175 A HA -0.223 4.098 4.320 0.000 0.000 0.216 175 A C 2.415 180.018 177.584 0.031 0.000 1.181 175 A CA 1.676 53.733 52.037 0.033 0.000 0.620 175 A CB -0.377 18.639 19.000 0.026 0.000 0.819 175 A HN 0.284 nan 8.150 nan 0.000 0.442 176 K N -0.174 120.244 120.400 0.031 0.000 2.009 176 K HA -0.114 4.206 4.320 0.000 0.000 0.210 176 K C 1.914 178.531 176.600 0.028 0.000 1.049 176 K CA 1.593 57.895 56.287 0.025 0.000 0.929 176 K CB -0.358 32.157 32.500 0.026 0.000 0.714 176 K HN 0.499 nan 8.250 nan 0.000 0.440 177 L N 0.279 121.525 121.223 0.039 0.000 2.042 177 L HA -0.193 4.147 4.340 0.000 0.000 0.210 177 L C 2.667 179.568 176.870 0.051 0.000 1.076 177 L CA 1.310 56.177 54.840 0.045 0.000 0.749 177 L CB -0.699 41.396 42.059 0.060 0.000 0.893 177 L HN 0.294 nan 8.230 nan 0.000 0.432 178 A N -0.032 122.825 122.820 0.061 0.000 1.858 178 A HA -0.144 4.176 4.320 0.000 0.000 0.216 178 A C 2.360 179.964 177.584 0.033 0.000 1.190 178 A CA 1.844 53.922 52.037 0.068 0.000 0.617 178 A CB -0.890 18.152 19.000 0.070 0.000 0.827 178 A HN 0.167 nan 8.150 nan 0.000 0.443 179 V N 0.044 119.969 119.914 0.018 0.000 2.255 179 V HA -0.296 3.824 4.120 0.000 0.000 0.247 179 V C 2.554 178.640 176.094 -0.013 0.000 1.051 179 V CA 2.418 64.716 62.300 -0.004 0.000 1.018 179 V CB -0.800 31.020 31.823 -0.006 0.000 0.641 179 V HN 0.754 nan 8.190 nan 0.000 0.445 180 E N 0.002 120.200 120.200 -0.002 0.000 2.085 180 E HA -0.263 4.087 4.350 0.000 0.000 0.194 180 E C 2.255 178.848 176.600 -0.012 0.000 0.994 180 E CA 1.476 57.873 56.400 -0.005 0.000 0.801 180 E CB -0.244 29.459 29.700 0.005 0.000 0.743 180 E HN 0.572 nan 8.360 nan 0.000 0.453 181 A N 0.340 123.155 122.820 -0.009 0.000 1.908 181 A HA -0.160 4.160 4.320 0.000 0.000 0.218 181 A C 2.393 179.956 177.584 -0.035 0.000 1.181 181 A CA 1.597 53.618 52.037 -0.026 0.000 0.627 181 A CB -0.638 18.345 19.000 -0.027 0.000 0.818 181 A HN 0.231 nan 8.150 nan 0.000 0.445 182 V N -0.114 119.783 119.914 -0.030 0.000 2.358 182 V HA -0.229 3.891 4.120 0.000 0.000 0.246 182 V C 2.439 178.499 176.094 -0.057 0.000 1.047 182 V CA 2.208 64.484 62.300 -0.041 0.000 1.035 182 V CB -0.637 31.162 31.823 -0.040 0.000 0.658 182 V HN 0.520 nan 8.190 nan 0.000 0.452 183 K N -0.199 120.163 120.400 -0.063 0.000 2.032 183 K HA -0.273 4.047 4.320 0.000 0.000 0.209 183 K C 2.314 178.897 176.600 -0.028 0.000 1.048 183 K CA 1.837 58.080 56.287 -0.075 0.000 0.927 183 K CB -0.201 32.263 32.500 -0.060 0.000 0.712 183 K HN 0.316 nan 8.250 nan 0.000 0.441 184 Q N 0.737 120.526 119.800 -0.018 0.000 2.170 184 Q HA -0.122 4.218 4.340 0.000 0.000 0.203 184 Q C 1.582 177.582 176.000 0.000 0.000 0.976 184 Q CA 1.505 57.306 55.803 -0.004 0.000 0.858 184 Q CB 0.141 28.873 28.738 -0.010 0.000 0.907 184 Q HN 0.294 nan 8.270 nan 0.000 0.433 185 V N -3.053 116.855 119.914 -0.010 0.000 3.621 185 V HA 0.579 4.699 4.120 0.000 0.000 0.285 185 V C 0.724 176.830 176.094 0.020 0.000 1.346 185 V CA 0.036 62.333 62.300 -0.005 0.000 1.104 185 V CB -0.684 31.121 31.823 -0.030 0.000 0.913 185 V HN 0.245 nan 8.190 nan 0.000 0.432 186 A N 1.280 124.121 122.820 0.036 0.000 2.462 186 A HA 0.464 4.784 4.320 0.000 0.000 0.243 186 A C 0.269 177.949 177.584 0.160 0.000 1.076 186 A CA 0.074 52.171 52.037 0.100 0.000 0.773 186 A CB 0.038 19.080 19.000 0.070 0.000 1.010 186 A HN 0.504 nan 8.150 nan 0.000 0.493 187 E N 1.638 121.937 120.200 0.165 0.000 2.102 187 E HA 0.194 4.544 4.350 0.000 0.000 0.263 187 E C -0.730 175.907 176.600 0.062 0.000 0.894 187 E CA -0.411 56.047 56.400 0.096 0.000 0.746 187 E CB 1.531 31.259 29.700 0.047 0.000 1.129 187 E HN 0.602 nan 8.360 nan 0.000 0.416 188 K N 3.864 124.228 120.400 -0.061 0.000 2.262 188 K HA 0.116 4.436 4.320 0.000 0.000 0.282 188 K C 1.059 177.558 176.600 -0.168 0.000 1.066 188 K CA -0.148 55.953 56.287 -0.309 0.000 0.901 188 K CB 0.595 32.747 32.500 -0.580 0.000 1.089 188 K HN 0.356 nan 8.250 nan 0.000 0.476 189 K N 2.407 122.727 120.400 -0.134 0.000 2.056 189 K HA -0.012 4.308 4.320 0.000 0.000 0.205 189 K C -0.295 176.250 176.600 -0.092 0.000 1.035 189 K CA 0.676 56.913 56.287 -0.083 0.000 0.955 189 K CB 0.074 32.543 32.500 -0.052 0.000 0.769 189 K HN 0.520 nan 8.250 nan 0.000 0.447 190 D N -0.674 119.665 120.400 -0.101 0.000 2.621 190 D HA 0.250 4.890 4.640 0.000 0.000 0.274 190 D C 0.560 176.798 176.300 -0.103 0.000 1.215 190 D CA -0.235 53.713 54.000 -0.087 0.000 0.810 190 D CB 0.742 41.509 40.800 -0.054 0.000 1.248 190 D HN 0.489 nan 8.370 nan 0.000 0.517 191 G N 1.092 109.798 108.800 -0.158 0.000 2.353 191 G HA2 -0.313 3.647 3.960 0.000 0.000 0.258 191 G HA3 -0.313 3.647 3.960 0.000 0.000 0.258 191 G C 0.125 174.919 174.900 -0.176 0.000 1.013 191 G CA 0.236 45.241 45.100 -0.158 0.000 0.622 191 G HN 0.476 nan 8.290 nan 0.000 0.535 192 K N 0.665 120.975 120.400 -0.150 0.000 2.234 192 K HA 0.530 4.850 4.320 0.000 0.000 0.277 192 K C -0.467 176.070 176.600 -0.106 0.000 1.038 192 K CA -0.672 55.569 56.287 -0.076 0.000 0.888 192 K CB 0.976 33.460 32.500 -0.028 0.000 1.091 192 K HN 0.324 nan 8.250 nan 0.000 0.467 193 Y N 0.527 120.828 120.300 0.002 0.000 2.304 193 Y HA 0.293 4.843 4.550 0.000 0.000 0.327 193 Y C 0.517 176.417 175.900 0.001 0.000 1.209 193 Y CA -0.344 57.757 58.100 0.001 0.000 1.299 193 Y CB 1.535 39.996 38.460 0.002 0.000 1.249 193 Y HN 0.226 nan 8.280 nan 0.000 0.519 194 V N 4.211 124.244 119.914 0.197 0.000 2.668 194 V HA 0.602 4.722 4.120 0.000 0.000 0.304 194 V C -1.641 174.510 176.094 0.095 0.000 1.071 194 V CA -0.599 61.765 62.300 0.106 0.000 0.894 194 V CB 1.773 33.630 31.823 0.056 0.000 1.008 194 V HN 0.498 nan 8.190 nan 0.000 0.425 195 V N 5.328 125.279 119.914 0.062 0.000 2.555 195 V HA 0.561 4.682 4.120 0.000 0.000 0.302 195 V C -0.802 175.304 176.094 0.019 0.000 1.038 195 V CA -0.533 61.789 62.300 0.036 0.000 0.887 195 V CB 2.035 33.869 31.823 0.017 0.000 0.991 195 V HN 0.927 nan 8.190 nan 0.000 0.434 196 D N 3.686 124.091 120.400 0.008 0.000 2.441 196 D HA 0.343 4.983 4.640 0.000 0.000 0.231 196 D C 0.896 177.187 176.300 -0.016 0.000 1.073 196 D CA -0.318 53.681 54.000 -0.002 0.000 0.850 196 D CB 1.498 42.295 40.800 -0.006 0.000 1.062 196 D HN 0.419 nan 8.370 nan 0.000 0.524 197 L N 2.298 123.515 121.223 -0.011 0.000 2.450 197 L HA -0.098 4.243 4.340 0.000 0.000 0.224 197 L C 1.248 178.088 176.870 -0.050 0.000 1.149 197 L CA 0.616 55.443 54.840 -0.022 0.000 0.816 197 L CB -0.032 42.036 42.059 0.014 0.000 0.932 197 L HN 0.339 nan 8.230 nan 0.000 0.449 198 D N 0.094 120.470 120.400 -0.039 0.000 2.350 198 D HA -0.101 4.539 4.640 0.000 0.000 0.216 198 D C 1.406 177.658 176.300 -0.080 0.000 0.968 198 D CA 0.703 54.672 54.000 -0.052 0.000 0.894 198 D CB -0.063 40.717 40.800 -0.033 0.000 0.909 198 D HN 0.358 nan 8.370 nan 0.000 0.520 199 N N 0.185 118.837 118.700 -0.080 0.000 2.398 199 N HA 0.076 4.816 4.740 0.000 0.000 0.188 199 N C 0.124 175.552 175.510 -0.138 0.000 1.122 199 N CA 0.129 53.124 53.050 -0.092 0.000 0.866 199 N CB 1.146 39.595 38.487 -0.062 0.000 0.970 199 N HN 0.260 nan 8.380 nan 0.000 0.462 200 I N 0.989 121.442 120.570 -0.194 0.000 2.382 200 I HA 0.163 4.334 4.170 0.000 0.000 0.285 200 I C 0.081 175.905 176.117 -0.488 0.000 1.007 200 I CA -0.627 60.479 61.300 -0.323 0.000 1.142 200 I CB 1.610 39.401 38.000 -0.348 0.000 1.289 200 I HN -0.253 nan 8.210 nan 0.000 0.453 201 K N 6.786 126.926 120.400 -0.433 0.000 2.156 201 K HA 0.531 4.851 4.320 0.000 0.000 0.271 201 K C -1.440 174.870 176.600 -0.483 0.000 0.995 201 K CA -0.373 55.678 56.287 -0.393 0.000 0.890 201 K CB 1.006 33.376 32.500 -0.217 0.000 1.073 201 K HN 0.335 nan 8.250 nan 0.000 0.454 202 F N 2.611 122.533 119.950 -0.047 0.000 2.411 202 F HA 0.237 4.764 4.527 0.000 0.000 0.352 202 F C 0.113 175.882 175.800 -0.053 0.000 1.123 202 F CA -0.832 57.142 58.000 -0.044 0.000 1.044 202 F CB 1.715 40.696 39.000 -0.032 0.000 1.135 202 F HN 0.531 nan 8.300 nan 0.000 0.461 203 E N 3.951 124.214 120.200 0.105 0.000 2.199 203 E HA 0.455 4.805 4.350 0.000 0.000 0.269 203 E C -1.473 175.149 176.600 0.037 0.000 0.899 203 E CA -0.831 55.584 56.400 0.025 0.000 0.772 203 E CB 1.238 30.903 29.700 -0.059 0.000 1.155 203 E HN 0.461 nan 8.360 nan 0.000 0.408 204 K N 3.397 123.810 120.400 0.020 0.000 2.324 204 K HA 0.569 4.889 4.320 0.000 0.000 0.253 204 K C -0.878 175.726 176.600 0.007 0.000 0.932 204 K CA -1.153 55.141 56.287 0.012 0.000 0.799 204 K CB 1.685 34.185 32.500 0.000 0.000 1.154 204 K HN 0.111 nan 8.250 nan 0.000 0.425 205 K N 1.805 122.213 120.400 0.012 0.000 2.615 205 K HA 0.363 4.683 4.320 0.000 0.000 0.249 205 K C -1.082 175.525 176.600 0.012 0.000 0.977 205 K CA -0.510 55.787 56.287 0.017 0.000 0.833 205 K CB 2.015 34.537 32.500 0.037 0.000 1.208 205 K HN 0.860 nan 8.250 nan 0.000 0.443 206 A N 1.377 124.200 122.820 0.005 0.000 2.425 206 A HA 0.678 4.998 4.320 0.000 0.000 0.242 206 A C 0.528 178.118 177.584 0.011 0.000 1.077 206 A CA 1.044 53.083 52.037 0.004 0.000 0.781 206 A CB 0.100 19.101 19.000 0.001 0.000 1.020 206 A HN 0.854 nan 8.150 nan 0.000 0.494 207 G N 0.499 109.304 108.800 0.009 0.000 2.335 207 G HA2 0.469 4.429 3.960 0.000 0.000 0.592 207 G HA3 0.469 4.429 3.960 0.000 0.000 0.592 207 G C -0.516 174.388 174.900 0.006 0.000 1.442 207 G CA -0.054 45.052 45.100 0.011 0.000 0.976 207 G HN 1.414 nan 8.290 nan 0.000 0.652 208 E N -1.847 118.356 120.200 0.005 0.000 3.611 208 E HA -0.093 4.258 4.350 0.000 0.000 0.238 208 E C 0.782 177.378 176.600 -0.007 0.000 1.468 208 E CA 1.724 58.124 56.400 -0.000 0.000 2.235 208 E CB -1.337 28.362 29.700 -0.003 0.000 2.090 208 E HN 2.071 nan 8.360 nan 0.000 0.483 209 G N -1.502 107.283 108.800 -0.024 0.000 2.818 209 G HA2 0.501 4.461 3.960 0.000 0.000 0.286 209 G HA3 0.501 4.461 3.960 0.000 0.000 0.286 209 G C 0.778 175.609 174.900 -0.114 0.000 1.364 209 G CA -0.088 44.986 45.100 -0.044 0.000 0.938 209 G HN 0.268 nan 8.290 nan 0.000 0.490 210 V N 0.263 120.051 119.914 -0.210 0.000 2.490 210 V HA -0.115 4.006 4.120 0.000 0.000 0.250 210 V C 2.686 178.511 176.094 -0.448 0.000 1.061 210 V CA 1.909 64.002 62.300 -0.344 0.000 1.064 210 V CB -0.325 31.228 31.823 -0.451 0.000 0.670 210 V HN 0.664 nan 8.190 nan 0.000 0.461 211 E N 0.294 120.175 120.200 -0.533 0.000 2.219 211 E HA -0.234 4.117 4.350 0.000 0.000 0.198 211 E C 1.935 178.473 176.600 -0.103 0.000 0.998 211 E CA 1.105 57.352 56.400 -0.254 0.000 0.818 211 E CB -0.061 29.612 29.700 -0.044 0.000 0.741 211 E HN 0.651 nan 8.360 nan 0.000 0.477 212 E N -0.083 120.065 120.200 -0.088 0.000 2.489 212 E HA 0.063 4.413 4.350 0.000 0.000 0.193 212 E C 0.051 176.642 176.600 -0.015 0.000 1.057 212 E CA -0.083 56.297 56.400 -0.033 0.000 0.866 212 E CB 0.307 29.997 29.700 -0.018 0.000 0.916 212 E HN -0.056 nan 8.360 nan 0.000 0.500 213 S N 1.489 117.168 115.700 -0.036 0.000 2.572 213 S HA 0.193 4.663 4.470 0.000 0.000 0.279 213 S C 0.293 174.906 174.600 0.021 0.000 1.341 213 S CA -0.169 58.030 58.200 -0.002 0.000 1.043 213 S CB 0.479 63.670 63.200 -0.016 0.000 0.887 213 S HN 0.297 nan 8.310 nan 0.000 0.516 214 E N 0.353 120.580 120.200 0.046 0.000 2.445 214 E HA 0.614 4.964 4.350 0.000 0.000 0.279 214 E C -1.681 174.952 176.600 0.054 0.000 1.018 214 E CA -1.066 55.364 56.400 0.051 0.000 0.816 214 E CB 0.806 30.543 29.700 0.061 0.000 1.356 214 E HN 0.319 nan 8.360 nan 0.000 0.462 215 L N 1.392 122.643 121.223 0.046 0.000 2.296 215 L HA 0.469 4.810 4.340 0.000 0.000 0.286 215 L C -1.440 175.450 176.870 0.033 0.000 1.023 215 L CA -0.645 54.214 54.840 0.032 0.000 0.812 215 L CB 1.674 43.748 42.059 0.024 0.000 1.223 215 L HN 0.510 nan 8.230 nan 0.000 0.421 216 V N 6.159 126.083 119.914 0.017 0.000 2.347 216 V HA 0.422 4.542 4.120 0.000 0.000 0.280 216 V C 0.481 176.573 176.094 -0.004 0.000 1.021 216 V CA -0.624 61.691 62.300 0.026 0.000 0.847 216 V CB 1.121 32.955 31.823 0.019 0.000 0.990 216 V HN 0.641 nan 8.190 nan 0.000 0.444 217 R N 4.264 124.770 120.500 0.010 0.000 3.688 217 R HA 0.482 4.822 4.340 0.000 0.000 0.194 217 R C 0.778 177.072 176.300 -0.010 0.000 1.677 217 R CA 0.351 56.450 56.100 -0.001 0.000 1.351 217 R CB -0.031 30.278 30.300 0.015 0.000 1.338 217 R HN 0.960 nan 8.270 nan 0.000 0.731 218 G N -0.567 108.211 108.800 -0.037 0.000 2.512 218 G HA2 0.174 4.134 3.960 0.000 0.000 0.181 218 G HA3 0.174 4.134 3.960 0.000 0.000 0.181 218 G C -1.463 173.377 174.900 -0.100 0.000 1.173 218 G CA -0.624 44.441 45.100 -0.058 0.000 0.988 218 G HN 0.097 nan 8.290 nan 0.000 0.485 219 V N -0.440 119.397 119.914 -0.127 0.000 2.962 219 V HA 0.785 4.905 4.120 0.000 0.000 0.313 219 V C -0.539 175.415 176.094 -0.233 0.000 1.099 219 V CA -0.812 61.379 62.300 -0.182 0.000 0.971 219 V CB 1.893 33.587 31.823 -0.215 0.000 1.028 219 V HN 0.835 nan 8.190 nan 0.000 0.430 220 V N 4.019 123.761 119.914 -0.287 0.000 2.409 220 V HA 0.524 4.644 4.120 0.000 0.000 0.290 220 V C -0.791 175.145 176.094 -0.264 0.000 1.017 220 V CA -0.245 61.801 62.300 -0.422 0.000 0.841 220 V CB 1.377 32.829 31.823 -0.618 0.000 1.003 220 V HN 0.680 nan 8.190 nan 0.000 0.426 221 I N 3.369 123.829 120.570 -0.185 0.000 2.377 221 I HA 0.365 4.535 4.170 0.000 0.000 0.293 221 I C 0.521 176.611 176.117 -0.044 0.000 0.987 221 I CA -0.112 61.132 61.300 -0.093 0.000 1.185 221 I CB 1.443 39.420 38.000 -0.038 0.000 1.341 221 I HN 0.467 nan 8.210 nan 0.000 0.455 222 D N 6.936 127.317 120.400 -0.032 0.000 2.688 222 D HA 0.107 4.747 4.640 0.000 0.000 0.228 222 D C -0.450 175.864 176.300 0.024 0.000 1.116 222 D CA 0.274 54.271 54.000 -0.005 0.000 1.023 222 D CB -0.003 40.792 40.800 -0.009 0.000 1.100 222 D HN 0.219 nan 8.370 nan 0.000 0.487 223 K N 0.938 121.367 120.400 0.048 0.000 2.509 223 K HA 0.401 4.721 4.320 0.000 0.000 0.266 223 K C -0.268 176.376 176.600 0.073 0.000 0.987 223 K CA -0.650 55.677 56.287 0.065 0.000 0.868 223 K CB 2.044 34.602 32.500 0.096 0.000 1.421 223 K HN 0.184 nan 8.250 nan 0.000 0.444 224 E N 0.391 120.626 120.200 0.058 0.000 2.249 224 E HA 0.354 4.704 4.350 0.000 0.000 0.263 224 E C -0.637 175.985 176.600 0.037 0.000 0.950 224 E CA -1.099 55.331 56.400 0.049 0.000 0.827 224 E CB 2.115 31.835 29.700 0.034 0.000 1.220 224 E HN 0.094 nan 8.360 nan 0.000 0.411 225 V N 2.565 122.496 119.914 0.028 0.000 2.479 225 V HA -0.075 4.045 4.120 0.000 0.000 0.281 225 V C 1.324 177.431 176.094 0.022 0.000 1.031 225 V CA 0.379 62.685 62.300 0.010 0.000 1.038 225 V CB 1.103 32.933 31.823 0.012 0.000 0.981 225 V HN 0.625 nan 8.190 nan 0.000 0.478 226 V N 4.626 124.555 119.914 0.025 0.000 2.392 226 V HA -0.143 3.977 4.120 0.000 0.000 0.249 226 V C 1.046 177.176 176.094 0.061 0.000 1.059 226 V CA 1.747 64.071 62.300 0.041 0.000 1.051 226 V CB -0.321 31.530 31.823 0.047 0.000 0.658 226 V HN 0.932 nan 8.190 nan 0.000 0.455 227 H N -0.753 118.313 119.070 -0.007 0.000 2.469 227 H HA 0.325 4.881 4.556 0.000 0.000 0.342 227 H C -1.912 173.412 175.328 -0.007 0.000 1.115 227 H CA -1.939 54.107 56.048 -0.004 0.000 1.204 227 H CB 2.236 31.996 29.762 -0.004 0.000 1.492 227 H HN 0.071 nan 8.280 nan 0.000 0.499 228 P HA -0.055 nan 4.420 nan 0.000 0.218 228 P C 1.268 178.639 177.300 0.119 0.000 1.148 228 P CA 0.935 64.013 63.100 -0.035 0.000 0.822 228 P CB 0.371 31.983 31.700 -0.147 0.000 0.784 229 R N -1.429 119.300 120.500 0.381 0.000 2.310 229 R HA 0.221 4.561 4.340 0.000 0.000 0.202 229 R C 0.869 177.232 176.300 0.105 0.000 0.933 229 R CA 0.154 56.385 56.100 0.219 0.000 1.054 229 R CB -0.325 30.092 30.300 0.195 0.000 0.985 229 R HN 0.347 nan 8.270 nan 0.000 0.489 230 M N 0.929 120.605 119.600 0.127 0.000 2.247 230 M HA 0.219 4.699 4.480 0.000 0.000 0.326 230 M C -2.047 174.268 176.300 0.025 0.000 1.134 230 M CA -1.627 53.695 55.300 0.036 0.000 1.136 230 M CB 0.293 32.914 32.600 0.034 0.000 1.454 230 M HN -0.289 nan 8.290 nan 0.000 0.467 231 P HA 0.076 nan 4.420 nan 0.000 0.271 231 P C -0.310 176.993 177.300 0.005 0.000 1.216 231 P CA -0.103 62.999 63.100 0.004 0.000 0.776 231 P CB 0.553 32.253 31.700 -0.001 0.000 0.881 232 K N 1.523 121.928 120.400 0.008 0.000 2.361 232 K HA 0.104 4.424 4.320 0.000 0.000 0.194 232 K C 0.683 177.289 176.600 0.011 0.000 1.032 232 K CA 0.500 56.794 56.287 0.011 0.000 1.048 232 K CB 0.570 33.076 32.500 0.011 0.000 0.842 232 K HN 0.416 nan 8.250 nan 0.000 0.526 233 R N 0.375 120.879 120.500 0.005 0.000 2.564 233 R HA 0.357 4.698 4.340 0.000 0.000 0.284 233 R C -1.751 174.551 176.300 0.004 0.000 1.031 233 R CA -0.328 55.775 56.100 0.005 0.000 0.904 233 R CB 1.848 32.146 30.300 -0.002 0.000 1.199 233 R HN -0.248 nan 8.270 nan 0.000 0.443 234 V N 4.766 124.682 119.914 0.005 0.000 2.482 234 V HA 0.192 4.312 4.120 0.000 0.000 0.295 234 V C 0.666 176.760 176.094 -0.000 0.000 1.026 234 V CA -0.730 61.572 62.300 0.003 0.000 0.856 234 V CB 1.625 33.446 31.823 -0.002 0.000 1.001 234 V HN 0.846 nan 8.190 nan 0.000 0.424 235 E N 2.693 122.898 120.200 0.009 0.000 1.992 235 E HA -0.092 4.258 4.350 0.000 0.000 0.202 235 E C 0.366 176.973 176.600 0.011 0.000 1.007 235 E CA 1.206 57.615 56.400 0.015 0.000 0.857 235 E CB 0.017 29.736 29.700 0.032 0.000 0.796 235 E HN 0.609 nan 8.360 nan 0.000 0.486 236 N N 1.106 119.839 118.700 0.056 0.000 3.228 236 N HA 0.291 5.031 4.740 0.000 0.000 0.289 236 N C -0.905 174.669 175.510 0.107 0.000 1.419 236 N CA -0.025 53.118 53.050 0.154 0.000 1.088 236 N CB 0.947 39.591 38.487 0.262 0.000 1.357 236 N HN 0.087 nan 8.380 nan 0.000 0.504 237 A N 1.472 124.269 122.820 -0.039 0.000 2.567 237 A HA 0.009 4.329 4.320 0.000 0.000 0.240 237 A C 0.451 178.056 177.584 0.034 0.000 1.053 237 A CA 0.450 52.474 52.037 -0.023 0.000 0.755 237 A CB 0.280 19.247 19.000 -0.054 0.000 0.978 237 A HN 0.312 nan 8.150 nan 0.000 0.507 238 K N 3.149 123.588 120.400 0.064 0.000 2.347 238 K HA 0.409 4.729 4.320 0.000 0.000 0.262 238 K C -1.076 175.562 176.600 0.063 0.000 1.052 238 K CA 0.058 56.397 56.287 0.087 0.000 0.946 238 K CB 1.060 33.602 32.500 0.071 0.000 1.220 238 K HN 0.652 nan 8.250 nan 0.000 0.450 239 I N 2.445 123.064 120.570 0.082 0.000 2.365 239 I HA 0.237 4.407 4.170 0.000 0.000 0.291 239 I C 0.195 176.377 176.117 0.109 0.000 1.004 239 I CA -0.430 60.937 61.300 0.112 0.000 1.311 239 I CB 1.468 39.566 38.000 0.164 0.000 1.401 239 I HN 0.529 nan 8.210 nan 0.000 0.491 240 A N 7.300 130.184 122.820 0.106 0.000 2.330 240 A HA 0.816 5.136 4.320 0.000 0.000 0.327 240 A C -1.052 176.613 177.584 0.136 0.000 1.155 240 A CA -0.466 51.625 52.037 0.091 0.000 0.803 240 A CB 0.992 20.023 19.000 0.051 0.000 1.208 240 A HN 0.513 nan 8.150 nan 0.000 0.477 241 L N 3.786 125.075 121.223 0.110 0.000 2.342 241 L HA 0.493 4.833 4.340 0.000 0.000 0.276 241 L C -0.780 176.134 176.870 0.074 0.000 0.997 241 L CA -0.130 54.780 54.840 0.117 0.000 0.838 241 L CB 1.292 43.399 42.059 0.080 0.000 1.224 241 L HN 0.510 nan 8.230 nan 0.000 0.416 242 I N 2.990 123.604 120.570 0.075 0.000 2.465 242 I HA 0.342 4.513 4.170 0.000 0.000 0.291 242 I C 0.632 176.775 176.117 0.044 0.000 1.014 242 I CA -0.484 60.843 61.300 0.045 0.000 1.093 242 I CB 1.833 39.854 38.000 0.035 0.000 1.267 242 I HN 0.576 nan 8.210 nan 0.000 0.431 243 N N 3.720 122.437 118.700 0.029 0.000 2.415 243 N HA -0.046 4.695 4.740 0.000 0.000 0.174 243 N C 0.519 176.042 175.510 0.022 0.000 1.048 243 N CA 0.020 53.086 53.050 0.027 0.000 0.895 243 N CB 0.105 38.603 38.487 0.018 0.000 1.036 243 N HN 0.680 nan 8.380 nan 0.000 0.449 244 E N 0.913 121.122 120.200 0.015 0.000 2.392 244 E HA 0.278 4.629 4.350 0.000 0.000 0.264 244 E C -0.527 176.083 176.600 0.017 0.000 1.024 244 E CA -0.598 55.808 56.400 0.011 0.000 0.903 244 E CB 0.684 30.385 29.700 0.002 0.000 0.963 244 E HN 0.328 nan 8.360 nan 0.000 0.432 245 A N 4.276 127.107 122.820 0.018 0.000 2.477 245 A HA 0.138 4.458 4.320 0.000 0.000 0.246 245 A C -0.215 177.384 177.584 0.025 0.000 1.078 245 A CA -0.385 51.666 52.037 0.023 0.000 0.770 245 A CB 0.197 19.211 19.000 0.023 0.000 1.011 245 A HN 0.553 nan 8.150 nan 0.000 0.494 246 L N 3.564 124.807 121.223 0.032 0.000 2.399 246 L HA 0.257 4.597 4.340 0.000 0.000 0.257 246 L C 0.755 177.653 176.870 0.047 0.000 1.236 246 L CA 0.727 55.590 54.840 0.039 0.000 1.144 246 L CB -1.260 40.827 42.059 0.046 0.000 1.379 246 L HN 0.911 nan 8.230 nan 0.000 0.414 247 E N -0.174 120.051 120.200 0.041 0.000 2.456 247 E HA 0.403 4.753 4.350 0.000 0.000 0.278 247 E C -1.137 175.487 176.600 0.040 0.000 1.034 247 E CA -1.064 55.363 56.400 0.044 0.000 0.846 247 E CB 1.368 31.090 29.700 0.036 0.000 1.460 247 E HN -0.192 nan 8.360 nan 0.000 0.463 248 V N 2.122 122.061 119.914 0.042 0.000 2.458 248 V HA 0.021 4.141 4.120 0.000 0.000 0.287 248 V C 0.391 176.503 176.094 0.030 0.000 1.009 248 V CA 0.347 62.670 62.300 0.040 0.000 1.091 248 V CB -0.283 31.566 31.823 0.043 0.000 0.960 248 V HN 0.454 nan 8.190 nan 0.000 0.476 249 K N 5.345 125.761 120.400 0.027 0.000 2.298 249 K HA 0.388 4.708 4.320 0.000 0.000 0.280 249 K C -0.283 176.329 176.600 0.020 0.000 1.032 249 K CA -0.356 55.943 56.287 0.019 0.000 0.958 249 K CB 1.052 33.560 32.500 0.014 0.000 0.978 249 K HN 0.581 nan 8.250 nan 0.000 0.472 250 K N 1.314 121.723 120.400 0.015 0.000 2.259 250 K HA 0.185 4.505 4.320 0.000 0.000 0.252 250 K C -0.039 176.566 176.600 0.010 0.000 0.936 250 K CA -0.676 55.619 56.287 0.013 0.000 0.810 250 K CB 1.694 34.199 32.500 0.008 0.000 1.143 250 K HN 0.645 nan 8.250 nan 0.000 0.427 251 T N -1.100 113.460 114.554 0.010 0.000 2.795 251 T HA -0.017 4.333 4.350 0.000 0.000 0.314 251 T C 1.118 175.821 174.700 0.005 0.000 1.069 251 T CA -0.237 61.867 62.100 0.008 0.000 1.071 251 T CB 0.814 69.687 68.868 0.008 0.000 0.988 251 T HN 0.629 nan 8.240 nan 0.000 0.543 252 E N 0.663 120.865 120.200 0.004 0.000 2.072 252 E HA 0.047 4.397 4.350 0.000 0.000 0.190 252 E C 0.729 177.330 176.600 0.002 0.000 0.982 252 E CA 0.778 57.179 56.400 0.003 0.000 0.803 252 E CB -0.431 29.271 29.700 0.002 0.000 0.755 252 E HN 0.805 nan 8.360 nan 0.000 0.453 253 T N 1.930 116.485 114.554 0.002 0.000 2.919 253 T HA 0.072 4.423 4.350 0.000 0.000 0.302 253 T C -0.423 174.277 174.700 -0.001 0.000 1.031 253 T CA -0.412 61.689 62.100 0.001 0.000 1.127 253 T CB 0.542 69.411 68.868 0.002 0.000 0.952 253 T HN 0.008 nan 8.240 nan 0.000 0.540 254 D N 1.744 122.143 120.400 -0.002 0.000 2.488 254 D HA 0.448 5.088 4.640 0.000 0.000 0.238 254 D C -0.120 176.175 176.300 -0.007 0.000 1.138 254 D CA 0.431 54.428 54.000 -0.005 0.000 0.873 254 D CB 0.455 41.251 40.800 -0.007 0.000 1.183 254 D HN 0.707 nan 8.370 nan 0.000 0.458 255 A N 2.159 124.972 122.820 -0.012 0.000 2.549 255 A HA 0.663 4.983 4.320 0.000 0.000 0.297 255 A C -0.793 176.773 177.584 -0.031 0.000 1.061 255 A CA -0.805 51.223 52.037 -0.016 0.000 0.690 255 A CB 1.718 20.713 19.000 -0.008 0.000 1.287 255 A HN 0.410 nan 8.150 nan 0.000 0.402 256 K N 1.582 121.956 120.400 -0.043 0.000 2.498 256 K HA 0.688 5.008 4.320 0.000 0.000 0.254 256 K C -1.641 174.895 176.600 -0.107 0.000 0.933 256 K CA -0.580 55.666 56.287 -0.069 0.000 0.806 256 K CB 1.583 34.050 32.500 -0.056 0.000 1.301 256 K HN 0.659 nan 8.250 nan 0.000 0.432 257 I N 3.302 123.762 120.570 -0.183 0.000 2.365 257 I HA 0.190 4.360 4.170 0.000 0.000 0.291 257 I C -0.324 175.652 176.117 -0.235 0.000 1.004 257 I CA -0.699 60.412 61.300 -0.315 0.000 1.311 257 I CB 1.103 38.713 38.000 -0.651 0.000 1.401 257 I HN 0.425 nan 8.210 nan 0.000 0.491 258 N N 8.047 126.647 118.700 -0.167 0.000 2.609 258 N HA 0.410 5.150 4.740 0.000 0.000 0.234 258 N C -0.530 174.951 175.510 -0.049 0.000 1.001 258 N CA -0.342 52.657 53.050 -0.085 0.000 0.926 258 N CB 1.508 39.975 38.487 -0.034 0.000 1.130 258 N HN 0.450 nan 8.380 nan 0.000 0.510 259 I N 1.292 121.828 120.570 -0.055 0.000 2.496 259 I HA 0.051 4.221 4.170 0.000 0.000 0.285 259 I C 1.356 177.492 176.117 0.031 0.000 1.080 259 I CA 0.242 61.552 61.300 0.016 0.000 1.404 259 I CB 0.763 38.767 38.000 0.006 0.000 1.403 259 I HN 0.465 nan 8.210 nan 0.000 0.539 260 T N -0.097 114.492 114.554 0.058 0.000 3.209 260 T HA 0.267 4.617 4.350 0.000 0.000 0.295 260 T C 0.034 174.759 174.700 0.042 0.000 0.977 260 T CA -0.229 61.896 62.100 0.041 0.000 0.922 260 T CB -0.033 68.859 68.868 0.039 0.000 1.152 260 T HN 0.625 nan 8.240 nan 0.000 0.527 261 S N -0.267 115.465 115.700 0.054 0.000 2.556 261 S HA 0.510 4.980 4.470 0.000 0.000 0.280 261 S C -2.928 171.703 174.600 0.053 0.000 1.141 261 S CA -0.982 57.245 58.200 0.045 0.000 0.883 261 S CB 1.605 64.829 63.200 0.039 0.000 1.103 261 S HN -0.139 nan 8.310 nan 0.000 0.453 262 P HA -0.201 nan 4.420 nan 0.000 0.216 262 P C 1.296 178.623 177.300 0.044 0.000 1.154 262 P CA 1.889 65.012 63.100 0.038 0.000 0.865 262 P CB -0.153 31.562 31.700 0.026 0.000 0.789 263 D N -0.226 120.195 120.400 0.036 0.000 2.221 263 D HA -0.239 4.401 4.640 0.000 0.000 0.204 263 D C 1.543 177.865 176.300 0.037 0.000 0.982 263 D CA 1.162 55.178 54.000 0.025 0.000 0.857 263 D CB -0.696 40.110 40.800 0.010 0.000 0.934 263 D HN 0.329 nan 8.370 nan 0.000 0.475 264 Q N 0.087 119.936 119.800 0.082 0.000 2.230 264 Q HA 0.057 4.397 4.340 0.000 0.000 0.202 264 Q C 2.639 178.792 176.000 0.255 0.000 0.963 264 Q CA 0.305 56.209 55.803 0.169 0.000 0.866 264 Q CB 0.023 28.951 28.738 0.317 0.000 0.931 264 Q HN 0.373 nan 8.270 nan 0.000 0.452 265 L N -0.197 121.121 121.223 0.158 0.000 2.187 265 L HA -0.167 4.174 4.340 0.000 0.000 0.213 265 L C 2.244 179.184 176.870 0.116 0.000 1.100 265 L CA 0.702 55.621 54.840 0.131 0.000 0.765 265 L CB -0.185 41.917 42.059 0.073 0.000 0.904 265 L HN 0.360 nan 8.230 nan 0.000 0.437 266 M N -1.332 118.318 119.600 0.082 0.000 2.552 266 M HA -0.017 4.464 4.480 0.000 0.000 0.264 266 M C 2.650 178.969 176.300 0.032 0.000 1.159 266 M CA 1.230 56.561 55.300 0.052 0.000 1.176 266 M CB -0.319 32.298 32.600 0.027 0.000 1.327 266 M HN 0.306 nan 8.290 nan 0.000 0.481 267 S N 0.291 115.985 115.700 -0.010 0.000 2.368 267 S HA -0.103 4.367 4.470 0.000 0.000 0.225 267 S C 1.876 176.382 174.600 -0.157 0.000 1.030 267 S CA 1.104 59.231 58.200 -0.121 0.000 0.999 267 S CB -0.946 62.115 63.200 -0.232 0.000 0.844 267 S HN 0.352 nan 8.310 nan 0.000 0.459 268 F N 0.900 120.856 119.950 0.010 0.000 2.206 268 F HA 0.141 4.668 4.527 0.000 0.000 0.298 268 F C 2.242 178.050 175.800 0.013 0.000 1.090 268 F CA 0.369 58.375 58.000 0.010 0.000 1.323 268 F CB -0.352 38.653 39.000 0.009 0.000 1.028 268 F HN 0.201 nan 8.300 nan 0.000 0.492 269 L N 0.565 121.897 121.223 0.182 0.000 2.017 269 L HA -0.208 4.132 4.340 0.000 0.000 0.208 269 L C 2.193 179.110 176.870 0.078 0.000 1.073 269 L CA 1.842 56.749 54.840 0.111 0.000 0.745 269 L CB -1.135 40.973 42.059 0.081 0.000 0.894 269 L HN 0.194 nan 8.230 nan 0.000 0.432 270 E N -1.472 118.758 120.200 0.050 0.000 2.204 270 E HA -0.265 4.085 4.350 0.000 0.000 0.194 270 E C 2.029 178.645 176.600 0.027 0.000 0.989 270 E CA 0.758 57.178 56.400 0.032 0.000 0.824 270 E CB -0.032 29.673 29.700 0.008 0.000 0.756 270 E HN 0.388 nan 8.360 nan 0.000 0.477 271 Q N 1.516 121.328 119.800 0.019 0.000 2.119 271 Q HA -0.153 4.187 4.340 0.000 0.000 0.201 271 Q C 1.582 177.613 176.000 0.052 0.000 0.972 271 Q CA 1.515 57.328 55.803 0.016 0.000 0.847 271 Q CB 0.089 28.823 28.738 -0.006 0.000 0.903 271 Q HN 0.284 nan 8.270 nan 0.000 0.433 272 E N -0.077 120.171 120.200 0.080 0.000 2.150 272 E HA -0.169 4.181 4.350 0.000 0.000 0.193 272 E C 1.866 178.511 176.600 0.075 0.000 0.985 272 E CA 1.085 57.533 56.400 0.080 0.000 0.814 272 E CB 0.029 29.781 29.700 0.087 0.000 0.752 272 E HN 0.536 nan 8.360 nan 0.000 0.466 273 E N 0.962 121.209 120.200 0.078 0.000 2.072 273 E HA -0.170 4.180 4.350 0.000 0.000 0.191 273 E C 2.052 178.704 176.600 0.087 0.000 0.985 273 E CA 0.717 57.178 56.400 0.101 0.000 0.801 273 E CB -0.003 29.758 29.700 0.101 0.000 0.750 273 E HN 0.076 nan 8.360 nan 0.000 0.452 274 K N 1.063 121.493 120.400 0.050 0.000 2.002 274 K HA -0.161 4.160 4.320 0.000 0.000 0.209 274 K C 2.211 178.823 176.600 0.019 0.000 1.048 274 K CA 1.397 57.696 56.287 0.020 0.000 0.930 274 K CB -0.048 32.456 32.500 0.008 0.000 0.714 274 K HN 0.033 nan 8.250 nan 0.000 0.438 275 M N 0.485 120.103 119.600 0.031 0.000 2.106 275 M HA -0.226 4.254 4.480 0.000 0.000 0.259 275 M C 2.220 178.543 176.300 0.037 0.000 1.068 275 M CA 1.307 56.625 55.300 0.030 0.000 1.100 275 M CB -0.345 32.278 32.600 0.037 0.000 1.351 275 M HN 0.180 nan 8.290 nan 0.000 0.404 276 L N 0.470 121.730 121.223 0.062 0.000 2.056 276 L HA -0.168 4.172 4.340 0.000 0.000 0.207 276 L C 2.435 179.357 176.870 0.086 0.000 1.078 276 L CA 1.868 56.763 54.840 0.092 0.000 0.749 276 L CB -0.744 41.397 42.059 0.136 0.000 0.901 276 L HN 0.235 nan 8.230 nan 0.000 0.433 277 K N -0.744 119.676 120.400 0.032 0.000 2.057 277 K HA -0.194 4.126 4.320 0.000 0.000 0.207 277 K C 1.624 178.173 176.600 -0.086 0.000 1.049 277 K CA 1.716 57.910 56.287 -0.155 0.000 0.931 277 K CB -0.108 32.200 32.500 -0.320 0.000 0.714 277 K HN 0.310 nan 8.250 nan 0.000 0.440 278 D N 0.770 121.151 120.400 -0.031 0.000 2.144 278 D HA -0.184 4.456 4.640 0.000 0.000 0.199 278 D C 1.977 178.294 176.300 0.029 0.000 0.984 278 D CA 1.335 55.335 54.000 0.000 0.000 0.834 278 D CB -0.149 40.657 40.800 0.010 0.000 0.955 278 D HN 0.348 nan 8.370 nan 0.000 0.465 279 M N 0.216 119.830 119.600 0.024 0.000 2.065 279 M HA -0.156 4.324 4.480 0.000 0.000 0.259 279 M C 2.405 178.727 176.300 0.038 0.000 1.069 279 M CA 1.122 56.436 55.300 0.024 0.000 1.110 279 M CB -0.349 32.265 32.600 0.023 0.000 1.328 279 M HN -0.102 nan 8.290 nan 0.000 0.405 280 V N 0.443 120.379 119.914 0.037 0.000 2.295 280 V HA -0.274 3.846 4.120 0.000 0.000 0.246 280 V C 1.853 177.891 176.094 -0.093 0.000 1.049 280 V CA 1.893 64.203 62.300 0.017 0.000 1.024 280 V CB -0.797 31.102 31.823 0.127 0.000 0.648 280 V HN 0.404 nan 8.190 nan 0.000 0.447 281 D N -0.981 119.386 120.400 -0.056 0.000 2.104 281 D HA -0.210 4.430 4.640 0.000 0.000 0.194 281 D C 2.118 178.337 176.300 -0.134 0.000 0.994 281 D CA 1.565 55.499 54.000 -0.110 0.000 0.830 281 D CB -0.419 40.372 40.800 -0.015 0.000 0.959 281 D HN 0.499 nan 8.370 nan 0.000 0.452 282 H N 0.684 119.686 119.070 -0.113 0.000 2.352 282 H HA -0.099 4.457 4.556 0.000 0.000 0.299 282 H C 2.131 177.391 175.328 -0.113 0.000 1.097 282 H CA 0.860 56.854 56.048 -0.091 0.000 1.311 282 H CB -0.049 29.680 29.762 -0.055 0.000 1.377 282 H HN 0.057 nan 8.280 nan 0.000 0.504 283 I N 1.000 121.599 120.570 0.049 0.000 2.142 283 I HA -0.229 3.942 4.170 0.000 0.000 0.240 283 I C 2.989 179.013 176.117 -0.154 0.000 1.078 283 I CA 1.232 62.524 61.300 -0.013 0.000 1.343 283 I CB -1.621 36.358 38.000 -0.034 0.000 1.046 283 I HN 0.222 nan 8.210 nan 0.000 0.405 284 A N 0.387 123.009 122.820 -0.329 0.000 1.917 284 A HA -0.275 4.045 4.320 0.000 0.000 0.219 284 A C 2.176 179.584 177.584 -0.293 0.000 1.182 284 A CA 1.825 53.578 52.037 -0.473 0.000 0.633 284 A CB -0.879 17.386 19.000 -1.225 0.000 0.819 284 A HN 0.585 nan 8.150 nan 0.000 0.448 285 Q N -0.695 118.943 119.800 -0.271 0.000 2.439 285 Q HA -0.104 4.236 4.340 0.000 0.000 0.211 285 Q C 1.956 177.853 176.000 -0.171 0.000 0.978 285 Q CA 1.529 57.208 55.803 -0.207 0.000 0.897 285 Q CB -0.380 28.212 28.738 -0.243 0.000 0.956 285 Q HN 0.925 nan 8.270 nan 0.000 0.483 286 T N -4.338 110.123 114.554 -0.154 0.000 3.067 286 T HA 0.206 4.556 4.350 0.000 0.000 0.261 286 T C 1.448 176.114 174.700 -0.056 0.000 1.110 286 T CA 0.610 62.654 62.100 -0.092 0.000 1.113 286 T CB 0.459 69.299 68.868 -0.046 0.000 0.917 286 T HN 0.400 nan 8.240 nan 0.000 0.499 287 G N 1.136 109.897 108.800 -0.066 0.000 2.176 287 G HA2 -0.005 3.955 3.960 0.000 0.000 0.232 287 G HA3 -0.005 3.955 3.960 0.000 0.000 0.232 287 G C 0.306 175.193 174.900 -0.022 0.000 0.986 287 G CA -0.143 44.935 45.100 -0.036 0.000 0.643 287 G HN 1.169 nan 8.290 nan 0.000 0.522 288 A N 0.391 123.192 122.820 -0.030 0.000 2.520 288 A HA 0.539 4.859 4.320 0.000 0.000 0.245 288 A C 1.055 178.623 177.584 -0.026 0.000 1.072 288 A CA 1.144 53.172 52.037 -0.015 0.000 0.761 288 A CB 0.073 19.064 19.000 -0.014 0.000 1.004 288 A HN 1.128 nan 8.150 nan 0.000 0.499 289 N N 0.563 119.257 118.700 -0.011 0.000 2.184 289 N HA 0.261 5.002 4.740 0.000 0.000 0.206 289 N C -0.627 174.862 175.510 -0.035 0.000 1.151 289 N CA 0.036 53.078 53.050 -0.014 0.000 0.878 289 N CB 0.723 39.212 38.487 0.004 0.000 1.014 289 N HN 0.263 nan 8.380 nan 0.000 0.512 290 V N 0.700 120.586 119.914 -0.047 0.000 2.733 290 V HA 0.529 4.649 4.120 0.000 0.000 0.306 290 V C -1.194 174.822 176.094 -0.130 0.000 1.084 290 V CA -0.854 61.378 62.300 -0.114 0.000 0.905 290 V CB 2.501 34.273 31.823 -0.084 0.000 1.010 290 V HN -0.093 nan 8.190 nan 0.000 0.424 291 V N 4.988 124.756 119.914 -0.243 0.000 2.577 291 V HA 0.546 4.666 4.120 0.000 0.000 0.303 291 V C -1.089 174.818 176.094 -0.310 0.000 1.042 291 V CA -0.553 61.648 62.300 -0.167 0.000 0.872 291 V CB 1.846 33.621 31.823 -0.081 0.000 0.998 291 V HN 0.684 nan 8.190 nan 0.000 0.423 292 F N 3.618 123.573 119.950 0.008 0.000 2.411 292 F HA 0.668 5.195 4.527 0.000 0.000 0.352 292 F C 0.084 175.888 175.800 0.007 0.000 1.123 292 F CA -0.696 57.308 58.000 0.006 0.000 1.044 292 F CB 1.939 40.938 39.000 -0.001 0.000 1.135 292 F HN 0.194 nan 8.300 nan 0.000 0.461 293 V N 4.179 124.182 119.914 0.149 0.000 2.495 293 V HA 0.204 4.324 4.120 0.000 0.000 0.298 293 V C 0.644 176.793 176.094 0.092 0.000 1.031 293 V CA -0.590 61.767 62.300 0.095 0.000 0.871 293 V CB 1.671 33.526 31.823 0.054 0.000 0.988 293 V HN 0.874 nan 8.190 nan 0.000 0.432 294 Q N 3.356 123.197 119.800 0.068 0.000 2.020 294 Q HA -0.051 4.289 4.340 0.000 0.000 0.198 294 Q C 1.109 177.134 176.000 0.041 0.000 0.974 294 Q CA 1.177 57.011 55.803 0.051 0.000 0.829 294 Q CB 0.263 29.022 28.738 0.034 0.000 0.894 294 Q HN 0.625 nan 8.270 nan 0.000 0.433 295 K N -0.121 120.300 120.400 0.035 0.000 2.868 295 K HA 0.295 4.615 4.320 0.000 0.000 0.304 295 K C 0.463 177.083 176.600 0.033 0.000 1.007 295 K CA 0.224 56.529 56.287 0.030 0.000 1.123 295 K CB -0.651 31.864 32.500 0.024 0.000 1.408 295 K HN 0.236 nan 8.250 nan 0.000 0.522 296 G N 0.172 108.990 108.800 0.030 0.000 2.588 296 G HA2 0.469 4.429 3.960 0.000 0.000 0.281 296 G HA3 0.469 4.429 3.960 0.000 0.000 0.281 296 G C -0.614 174.308 174.900 0.036 0.000 1.236 296 G CA -0.381 44.738 45.100 0.032 0.000 0.969 296 G HN 0.229 nan 8.290 nan 0.000 0.504 297 I N 0.739 121.333 120.570 0.039 0.000 2.500 297 I HA 0.211 4.382 4.170 0.000 0.000 0.286 297 I C -0.331 175.817 176.117 0.053 0.000 1.063 297 I CA -1.106 60.222 61.300 0.047 0.000 1.062 297 I CB 1.335 39.364 38.000 0.048 0.000 1.223 297 I HN 0.491 nan 8.210 nan 0.000 0.435 298 D N 4.455 124.889 120.400 0.057 0.000 2.419 298 D HA -0.050 4.590 4.640 0.000 0.000 0.236 298 D C 0.673 177.012 176.300 0.066 0.000 1.165 298 D CA 0.176 54.210 54.000 0.056 0.000 0.882 298 D CB 1.529 42.366 40.800 0.061 0.000 1.201 298 D HN 0.416 nan 8.370 nan 0.000 0.443 299 D N 2.118 122.549 120.400 0.053 0.000 2.149 299 D HA -0.170 4.470 4.640 0.000 0.000 0.198 299 D C 1.770 178.105 176.300 0.059 0.000 0.990 299 D CA 0.670 54.706 54.000 0.061 0.000 0.839 299 D CB 0.067 40.886 40.800 0.031 0.000 0.948 299 D HN 0.311 nan 8.370 nan 0.000 0.460 300 L N 0.974 122.214 121.223 0.028 0.000 2.056 300 L HA -0.033 4.308 4.340 0.000 0.000 0.207 300 L C 2.175 179.082 176.870 0.062 0.000 1.078 300 L CA 1.599 56.423 54.840 -0.027 0.000 0.749 300 L CB -0.716 41.351 42.059 0.014 0.000 0.901 300 L HN -0.053 nan 8.230 nan 0.000 0.433 301 A N -1.217 121.694 122.820 0.153 0.000 1.933 301 A HA -0.250 4.071 4.320 0.000 0.000 0.218 301 A C 2.191 179.866 177.584 0.153 0.000 1.175 301 A CA 1.774 53.937 52.037 0.209 0.000 0.628 301 A CB -0.522 18.564 19.000 0.144 0.000 0.814 301 A HN 0.652 nan 8.150 nan 0.000 0.444 302 Q N -1.457 118.408 119.800 0.109 0.000 2.050 302 Q HA -0.209 4.131 4.340 0.000 0.000 0.202 302 Q C 2.193 178.169 176.000 -0.041 0.000 0.980 302 Q CA 1.498 57.355 55.803 0.089 0.000 0.840 302 Q CB -0.404 28.449 28.738 0.190 0.000 0.898 302 Q HN 0.898 nan 8.270 nan 0.000 0.424 303 H N -0.356 118.632 119.070 -0.137 0.000 2.319 303 H HA -0.188 4.368 4.556 0.000 0.000 0.299 303 H C 1.602 176.777 175.328 -0.256 0.000 1.092 303 H CA 1.758 57.627 56.048 -0.299 0.000 1.302 303 H CB 0.052 29.617 29.762 -0.327 0.000 1.373 303 H HN 0.290 nan 8.280 nan 0.000 0.497 304 Y N -0.103 120.203 120.300 0.010 0.000 2.314 304 Y HA -0.127 4.423 4.550 0.000 0.000 0.293 304 Y C 2.606 178.548 175.900 0.071 0.000 1.129 304 Y CA 0.310 58.419 58.100 0.015 0.000 1.201 304 Y CB -0.400 38.149 38.460 0.149 0.000 0.999 304 Y HN 0.170 nan 8.280 nan 0.000 0.541 305 L N -0.343 120.991 121.223 0.185 0.000 2.046 305 L HA -0.160 4.180 4.340 0.000 0.000 0.208 305 L C 2.448 179.332 176.870 0.024 0.000 1.077 305 L CA 1.875 56.789 54.840 0.124 0.000 0.747 305 L CB -1.465 40.622 42.059 0.047 0.000 0.896 305 L HN 0.189 nan 8.230 nan 0.000 0.432 306 A N -1.182 121.537 122.820 -0.169 0.000 1.898 306 A HA -0.190 4.130 4.320 0.000 0.000 0.216 306 A C 2.307 179.772 177.584 -0.198 0.000 1.181 306 A CA 1.328 53.207 52.037 -0.264 0.000 0.620 306 A CB -0.367 18.243 19.000 -0.650 0.000 0.819 306 A HN 0.349 nan 8.150 nan 0.000 0.442 307 K N -1.455 118.792 120.400 -0.256 0.000 2.152 307 K HA -0.160 4.161 4.320 0.000 0.000 0.206 307 K C 1.373 177.864 176.600 -0.181 0.000 1.048 307 K CA 1.604 57.741 56.287 -0.251 0.000 0.933 307 K CB -0.306 32.011 32.500 -0.304 0.000 0.721 307 K HN 0.697 nan 8.250 nan 0.000 0.447 308 Y N 0.109 120.372 120.300 -0.062 0.000 2.529 308 Y HA 0.011 4.561 4.550 0.000 0.000 0.290 308 Y C 1.330 177.204 175.900 -0.044 0.000 1.177 308 Y CA 0.353 58.429 58.100 -0.039 0.000 1.305 308 Y CB 0.495 38.941 38.460 -0.024 0.000 1.047 308 Y HN 0.258 nan 8.280 nan 0.000 0.522 309 G N 1.320 110.160 108.800 0.068 0.000 2.198 309 G HA2 -0.310 3.650 3.960 0.000 0.000 0.260 309 G HA3 -0.310 3.650 3.960 0.000 0.000 0.260 309 G C -0.135 174.783 174.900 0.031 0.000 1.025 309 G CA 0.115 45.233 45.100 0.030 0.000 0.769 309 G HN 0.349 nan 8.290 nan 0.000 0.507 310 I N 0.361 120.952 120.570 0.035 0.000 2.336 310 I HA 0.406 4.576 4.170 0.000 0.000 0.292 310 I C 0.786 176.884 176.117 -0.031 0.000 0.991 310 I CA -0.740 60.560 61.300 -0.001 0.000 1.227 310 I CB 1.685 39.683 38.000 -0.004 0.000 1.366 310 I HN 0.238 nan 8.210 nan 0.000 0.466 311 M N 6.702 126.268 119.600 -0.058 0.000 2.146 311 M HA 0.572 5.052 4.480 0.000 0.000 0.352 311 M C -0.616 175.591 176.300 -0.155 0.000 1.343 311 M CA -0.076 55.172 55.300 -0.087 0.000 1.115 311 M CB 0.616 33.160 32.600 -0.093 0.000 1.657 311 M HN 0.741 nan 8.290 nan 0.000 0.471 312 A N 4.928 127.672 122.820 -0.126 0.000 2.380 312 A HA 0.860 5.181 4.320 0.000 0.000 0.315 312 A C -1.390 176.101 177.584 -0.154 0.000 1.101 312 A CA -0.662 51.279 52.037 -0.160 0.000 0.771 312 A CB 1.784 20.743 19.000 -0.068 0.000 1.287 312 A HN 0.653 nan 8.150 nan 0.000 0.436 313 V N 2.102 121.904 119.914 -0.187 0.000 2.686 313 V HA 0.571 4.691 4.120 0.000 0.000 0.306 313 V C 0.001 176.103 176.094 0.013 0.000 1.065 313 V CA -0.741 61.513 62.300 -0.075 0.000 0.894 313 V CB 1.698 33.477 31.823 -0.073 0.000 1.004 313 V HN 1.171 nan 8.190 nan 0.000 0.424 314 R N 2.626 123.150 120.500 0.041 0.000 2.810 314 R HA 0.800 5.141 4.340 0.000 0.000 0.245 314 R C -0.248 176.089 176.300 0.063 0.000 1.168 314 R CA -0.998 55.133 56.100 0.052 0.000 1.096 314 R CB 0.548 30.872 30.300 0.040 0.000 1.259 314 R HN 0.335 nan 8.270 nan 0.000 0.518 315 R N -0.559 119.972 120.500 0.052 0.000 3.184 315 R HA -0.118 4.222 4.340 0.000 0.000 0.242 315 R C -0.958 175.373 176.300 0.050 0.000 0.907 315 R CA 0.646 56.772 56.100 0.044 0.000 0.618 315 R CB -2.016 28.305 30.300 0.034 0.000 1.016 315 R HN 0.412 nan 8.270 nan 0.000 0.469 316 V N 1.140 121.094 119.914 0.067 0.000 2.498 316 V HA 0.127 4.247 4.120 0.000 0.000 0.279 316 V C 1.106 177.217 176.094 0.028 0.000 1.048 316 V CA -0.576 61.763 62.300 0.065 0.000 0.967 316 V CB 1.530 33.421 31.823 0.114 0.000 0.988 316 V HN 0.268 nan 8.190 nan 0.000 0.473 317 K N 3.285 123.690 120.400 0.008 0.000 2.527 317 K HA -0.020 4.300 4.320 0.000 0.000 0.278 317 K C 1.314 177.906 176.600 -0.014 0.000 0.981 317 K CA 0.082 56.366 56.287 -0.005 0.000 1.009 317 K CB 0.592 33.083 32.500 -0.014 0.000 0.895 317 K HN 0.600 nan 8.250 nan 0.000 0.493 318 K N 1.740 122.134 120.400 -0.010 0.000 2.063 318 K HA -0.220 4.100 4.320 0.000 0.000 0.208 318 K C 2.000 178.583 176.600 -0.028 0.000 1.048 318 K CA 2.157 58.436 56.287 -0.014 0.000 0.928 318 K CB -0.088 32.407 32.500 -0.009 0.000 0.713 318 K HN 0.691 nan 8.250 nan 0.000 0.442 319 S N 0.424 116.105 115.700 -0.031 0.000 2.399 319 S HA -0.159 4.311 4.470 0.000 0.000 0.231 319 S C 1.499 176.060 174.600 -0.065 0.000 1.022 319 S CA 1.561 59.735 58.200 -0.043 0.000 0.983 319 S CB -0.264 62.913 63.200 -0.038 0.000 0.803 319 S HN 0.300 nan 8.310 nan 0.000 0.480 320 D N 0.959 121.317 120.400 -0.071 0.000 2.183 320 D HA 0.066 4.706 4.640 0.000 0.000 0.203 320 D C 2.026 178.243 176.300 -0.139 0.000 0.969 320 D CA 0.864 54.797 54.000 -0.111 0.000 0.842 320 D CB -0.214 40.523 40.800 -0.105 0.000 0.957 320 D HN 0.332 nan 8.370 nan 0.000 0.484 321 M N 0.693 120.236 119.600 -0.096 0.000 2.086 321 M HA -0.103 4.378 4.480 0.000 0.000 0.261 321 M C 1.906 178.153 176.300 -0.087 0.000 1.067 321 M CA 1.255 56.502 55.300 -0.089 0.000 1.116 321 M CB -0.896 31.684 32.600 -0.033 0.000 1.348 321 M HN 0.118 nan 8.290 nan 0.000 0.407 322 E N 0.108 120.268 120.200 -0.067 0.000 2.110 322 E HA -0.195 4.155 4.350 0.000 0.000 0.193 322 E C 2.006 178.562 176.600 -0.073 0.000 0.988 322 E CA 1.019 57.384 56.400 -0.057 0.000 0.804 322 E CB -0.256 29.418 29.700 -0.045 0.000 0.745 322 E HN 0.562 nan 8.360 nan 0.000 0.458 323 K N 0.700 121.041 120.400 -0.097 0.000 2.062 323 K HA -0.027 4.293 4.320 0.000 0.000 0.205 323 K C 2.310 178.834 176.600 -0.127 0.000 1.051 323 K CA 0.577 56.799 56.287 -0.109 0.000 0.941 323 K CB -0.076 32.348 32.500 -0.127 0.000 0.719 323 K HN 0.064 nan 8.250 nan 0.000 0.440 324 L N 0.709 121.828 121.223 -0.173 0.000 2.079 324 L HA -0.222 4.119 4.340 0.000 0.000 0.210 324 L C 2.563 179.361 176.870 -0.120 0.000 1.081 324 L CA 1.193 55.905 54.840 -0.213 0.000 0.752 324 L CB -0.536 41.306 42.059 -0.363 0.000 0.896 324 L HN 0.216 nan 8.230 nan 0.000 0.433 325 A N -0.085 122.683 122.820 -0.086 0.000 1.877 325 A HA -0.217 4.104 4.320 0.000 0.000 0.216 325 A C 2.325 179.890 177.584 -0.032 0.000 1.186 325 A CA 1.655 53.667 52.037 -0.042 0.000 0.620 325 A CB -0.343 18.639 19.000 -0.031 0.000 0.822 325 A HN 0.298 nan 8.150 nan 0.000 0.443 326 K N -0.564 119.811 120.400 -0.043 0.000 2.211 326 K HA 0.027 4.347 4.320 0.000 0.000 0.203 326 K C 2.213 178.795 176.600 -0.030 0.000 1.050 326 K CA 0.899 57.166 56.287 -0.032 0.000 0.945 326 K CB -0.193 32.283 32.500 -0.039 0.000 0.732 326 K HN 0.464 nan 8.250 nan 0.000 0.451 327 A N 1.063 123.854 122.820 -0.048 0.000 1.861 327 A HA -0.103 4.217 4.320 0.000 0.000 0.212 327 A C 2.231 179.806 177.584 -0.015 0.000 1.199 327 A CA 1.848 53.860 52.037 -0.042 0.000 0.613 327 A CB -0.717 18.239 19.000 -0.074 0.000 0.846 327 A HN 0.396 nan 8.150 nan 0.000 0.446 328 T N -4.592 109.950 114.554 -0.020 0.000 3.067 328 T HA 0.377 4.727 4.350 0.000 0.000 0.257 328 T C 1.457 176.188 174.700 0.052 0.000 1.105 328 T CA 1.242 63.351 62.100 0.015 0.000 1.104 328 T CB 0.111 68.979 68.868 0.001 0.000 0.925 328 T HN 1.740 nan 8.240 nan 0.000 0.498 329 G N 1.221 110.039 108.800 0.031 0.000 2.157 329 G HA2 -0.028 3.932 3.960 0.000 0.000 0.248 329 G HA3 -0.028 3.932 3.960 0.000 0.000 0.248 329 G C 0.314 175.237 174.900 0.037 0.000 0.979 329 G CA -0.004 45.119 45.100 0.037 0.000 0.650 329 G HN 1.152 nan 8.290 nan 0.000 0.529 330 A N -0.254 122.587 122.820 0.035 0.000 2.313 330 A HA 0.698 5.018 4.320 0.000 0.000 0.261 330 A C 0.480 178.079 177.584 0.025 0.000 1.090 330 A CA 0.253 52.313 52.037 0.039 0.000 0.807 330 A CB 0.486 19.516 19.000 0.050 0.000 1.055 330 A HN 0.396 nan 8.150 nan 0.000 0.492 331 K N 0.992 121.409 120.400 0.028 0.000 2.274 331 K HA 0.441 4.761 4.320 0.000 0.000 0.262 331 K C -1.131 175.482 176.600 0.022 0.000 0.961 331 K CA -0.228 56.070 56.287 0.020 0.000 0.833 331 K CB 1.733 34.244 32.500 0.019 0.000 1.102 331 K HN 0.601 nan 8.250 nan 0.000 0.436 332 I N 3.236 123.815 120.570 0.015 0.000 2.587 332 I HA -0.023 4.147 4.170 0.000 0.000 0.284 332 I C -0.010 176.116 176.117 0.015 0.000 1.134 332 I CA -0.193 61.117 61.300 0.017 0.000 1.410 332 I CB 0.260 38.265 38.000 0.008 0.000 1.392 332 I HN 0.162 nan 8.210 nan 0.000 0.545 333 V N 6.436 126.361 119.914 0.019 0.000 2.472 333 V HA 0.153 4.273 4.120 0.000 0.000 0.290 333 V C 0.921 177.019 176.094 0.006 0.000 1.037 333 V CA -0.239 62.068 62.300 0.011 0.000 0.908 333 V CB 1.612 33.442 31.823 0.011 0.000 0.985 333 V HN 0.851 nan 8.190 nan 0.000 0.454 334 T N 2.978 117.532 114.554 -0.001 0.000 2.770 334 T HA 0.018 4.368 4.350 0.000 0.000 0.258 334 T C 0.698 175.391 174.700 -0.011 0.000 1.039 334 T CA 1.072 63.170 62.100 -0.003 0.000 1.143 334 T CB -0.083 68.783 68.868 -0.004 0.000 0.866 334 T HN 0.654 nan 8.240 nan 0.000 0.428 335 N N 0.934 119.620 118.700 -0.024 0.000 2.408 335 N HA 0.308 5.048 4.740 0.000 0.000 0.280 335 N C 0.859 176.324 175.510 -0.076 0.000 1.002 335 N CA -0.462 52.563 53.050 -0.043 0.000 0.907 335 N CB 2.440 40.898 38.487 -0.047 0.000 1.161 335 N HN -0.140 nan 8.380 nan 0.000 0.488 336 V N 3.538 123.400 119.914 -0.086 0.000 2.313 336 V HA -0.386 3.735 4.120 0.000 0.000 0.253 336 V C 2.392 178.286 176.094 -0.333 0.000 1.070 336 V CA 1.892 64.111 62.300 -0.134 0.000 1.057 336 V CB -0.782 30.978 31.823 -0.104 0.000 0.653 336 V HN 0.815 nan 8.190 nan 0.000 0.450 337 K N 0.363 120.557 120.400 -0.344 0.000 2.218 337 K HA -0.254 4.066 4.320 0.000 0.000 0.205 337 K C 1.339 177.734 176.600 -0.341 0.000 1.046 337 K CA 2.201 58.210 56.287 -0.464 0.000 0.933 337 K CB -0.456 31.919 32.500 -0.208 0.000 0.728 337 K HN 0.475 nan 8.250 nan 0.000 0.454 338 D N 0.750 121.048 120.400 -0.171 0.000 2.350 338 D HA 0.012 4.652 4.640 0.000 0.000 0.213 338 D C 0.289 176.594 176.300 0.009 0.000 1.031 338 D CA -0.034 53.934 54.000 -0.054 0.000 0.861 338 D CB 0.046 40.827 40.800 -0.031 0.000 0.926 338 D HN 0.125 nan 8.370 nan 0.000 0.520 339 L N 2.230 123.459 121.223 0.010 0.000 2.513 339 L HA 0.095 4.435 4.340 0.000 0.000 0.272 339 L C 0.335 177.323 176.870 0.196 0.000 1.187 339 L CA 0.634 55.535 54.840 0.102 0.000 0.895 339 L CB 0.426 42.550 42.059 0.108 0.000 1.147 339 L HN -0.058 nan 8.230 nan 0.000 0.483 340 T N 1.748 116.362 114.554 0.101 0.000 2.901 340 T HA 0.551 4.902 4.350 0.000 0.000 0.293 340 T C -2.136 172.586 174.700 0.036 0.000 1.084 340 T CA -1.687 60.453 62.100 0.066 0.000 1.008 340 T CB 1.604 70.501 68.868 0.048 0.000 1.170 340 T HN 0.331 nan 8.240 nan 0.000 0.509 341 P HA -0.075 nan 4.420 nan 0.000 0.217 341 P C 0.997 178.309 177.300 0.020 0.000 1.148 341 P CA 1.054 64.160 63.100 0.011 0.000 0.828 341 P CB 0.030 31.729 31.700 -0.003 0.000 0.783 342 E N -0.865 119.347 120.200 0.019 0.000 2.338 342 E HA -0.136 4.215 4.350 0.000 0.000 0.197 342 E C 1.389 178.005 176.600 0.026 0.000 1.007 342 E CA 0.870 57.282 56.400 0.020 0.000 0.849 342 E CB -0.752 28.957 29.700 0.015 0.000 0.774 342 E HN 0.354 nan 8.360 nan 0.000 0.506 343 D N -0.260 120.159 120.400 0.032 0.000 2.289 343 D HA 0.001 4.642 4.640 0.000 0.000 0.207 343 D C 0.423 176.749 176.300 0.043 0.000 0.966 343 D CA 0.158 54.179 54.000 0.035 0.000 0.868 343 D CB 0.215 41.038 40.800 0.038 0.000 0.943 343 D HN 0.204 nan 8.370 nan 0.000 0.514 344 L N 0.931 122.182 121.223 0.047 0.000 2.483 344 L HA 0.243 4.584 4.340 0.000 0.000 0.276 344 L C 1.288 178.202 176.870 0.074 0.000 1.213 344 L CA -0.154 54.722 54.840 0.060 0.000 0.843 344 L CB 0.573 42.666 42.059 0.058 0.000 1.107 344 L HN -0.105 nan 8.230 nan 0.000 0.487 345 G N 0.721 109.574 108.800 0.088 0.000 2.552 345 G HA2 0.448 4.408 3.960 0.000 0.000 0.324 345 G HA3 0.448 4.408 3.960 0.000 0.000 0.324 345 G C -1.928 173.064 174.900 0.153 0.000 1.217 345 G CA -0.278 44.883 45.100 0.103 0.000 0.989 345 G HN 0.464 nan 8.290 nan 0.000 0.490 346 Y N -0.434 119.885 120.300 0.031 0.000 2.562 346 Y HA 0.696 5.246 4.550 0.000 0.000 0.343 346 Y C -0.329 175.594 175.900 0.038 0.000 1.025 346 Y CA -0.931 57.189 58.100 0.033 0.000 1.082 346 Y CB 2.278 40.752 38.460 0.023 0.000 1.264 346 Y HN 0.879 nan 8.280 nan 0.000 0.478 347 A N 4.253 126.310 122.820 -1.272 0.000 2.512 347 A HA 0.300 4.620 4.320 0.000 0.000 0.294 347 A C 0.148 177.107 177.584 -1.042 0.000 1.054 347 A CA -0.289 51.231 52.037 -0.862 0.000 0.756 347 A CB 1.108 19.920 19.000 -0.312 0.000 1.293 347 A HN 0.957 nan 8.150 nan 0.000 0.395 348 E N 0.940 120.772 120.200 -0.612 0.000 2.118 348 E HA -0.014 4.336 4.350 0.000 0.000 0.195 348 E C -0.083 176.448 176.600 -0.115 0.000 0.992 348 E CA 1.817 58.106 56.400 -0.186 0.000 0.804 348 E CB 0.102 29.818 29.700 0.027 0.000 0.741 348 E HN 0.565 nan 8.360 nan 0.000 0.458 349 V N 0.399 120.247 119.914 -0.111 0.000 2.852 349 V HA 0.254 4.374 4.120 0.000 0.000 0.300 349 V C -1.071 175.018 176.094 -0.009 0.000 1.205 349 V CA -0.921 61.354 62.300 -0.041 0.000 0.940 349 V CB 2.168 33.987 31.823 -0.006 0.000 1.047 349 V HN -0.152 nan 8.190 nan 0.000 0.429 350 V N 3.667 123.589 119.914 0.015 0.000 2.483 350 V HA 0.739 4.859 4.120 0.000 0.000 0.297 350 V C -0.433 175.706 176.094 0.075 0.000 1.027 350 V CA -0.312 62.032 62.300 0.074 0.000 0.855 350 V CB 1.756 33.629 31.823 0.083 0.000 0.995 350 V HN 1.002 nan 8.190 nan 0.000 0.424 351 E N 3.019 123.292 120.200 0.122 0.000 2.375 351 E HA 0.377 4.727 4.350 0.000 0.000 0.280 351 E C -1.302 175.380 176.600 0.136 0.000 0.972 351 E CA -0.684 55.768 56.400 0.086 0.000 0.782 351 E CB 2.280 31.994 29.700 0.023 0.000 1.229 351 E HN 0.769 nan 8.360 nan 0.000 0.439 352 E N 4.059 124.313 120.200 0.090 0.000 2.130 352 E HA 0.284 4.634 4.350 0.000 0.000 0.284 352 E C -0.906 175.734 176.600 0.065 0.000 1.018 352 E CA -0.300 56.164 56.400 0.107 0.000 0.817 352 E CB 0.739 30.480 29.700 0.069 0.000 1.078 352 E HN 0.335 nan 8.360 nan 0.000 0.396 353 R N 3.775 124.337 120.500 0.102 0.000 2.807 353 R HA 0.365 4.705 4.340 0.000 0.000 0.276 353 R C -0.713 175.634 176.300 0.078 0.000 0.979 353 R CA -1.014 55.093 56.100 0.011 0.000 0.928 353 R CB 1.850 32.030 30.300 -0.200 0.000 1.191 353 R HN 0.327 nan 8.270 nan 0.000 0.471 354 K N 2.507 122.927 120.400 0.034 0.000 2.253 354 K HA 0.339 4.660 4.320 0.000 0.000 0.277 354 K C -0.856 175.774 176.600 0.051 0.000 1.053 354 K CA -0.249 56.066 56.287 0.047 0.000 0.892 354 K CB 0.685 33.199 32.500 0.024 0.000 1.102 354 K HN 0.367 nan 8.250 nan 0.000 0.469 355 L N 3.324 124.596 121.223 0.082 0.000 2.280 355 L HA 0.360 4.700 4.340 0.000 0.000 0.287 355 L C 0.224 177.125 176.870 0.052 0.000 1.023 355 L CA -0.505 54.382 54.840 0.079 0.000 0.819 355 L CB 1.537 43.672 42.059 0.127 0.000 1.212 355 L HN 0.964 nan 8.230 nan 0.000 0.420 356 A N 3.009 125.850 122.820 0.035 0.000 2.734 356 A HA -0.097 4.223 4.320 0.000 0.000 0.296 356 A C 1.294 178.891 177.584 0.023 0.000 1.474 356 A CA 0.806 52.858 52.037 0.025 0.000 0.735 356 A CB -1.916 17.098 19.000 0.024 0.000 1.062 356 A HN 1.571 nan 8.150 nan 0.000 0.463 357 G N -1.555 107.258 108.800 0.021 0.000 2.200 357 G HA2 -0.259 3.701 3.960 0.000 0.000 0.267 357 G HA3 -0.259 3.701 3.960 0.000 0.000 0.267 357 G C -0.110 174.804 174.900 0.023 0.000 0.993 357 G CA 1.317 46.428 45.100 0.018 0.000 0.701 357 G HN 1.384 nan 8.290 nan 0.000 0.524 358 E N 0.418 120.637 120.200 0.032 0.000 2.187 358 E HA 0.337 4.687 4.350 0.000 0.000 0.268 358 E C -0.345 176.286 176.600 0.052 0.000 0.896 358 E CA -0.990 55.431 56.400 0.035 0.000 0.766 358 E CB 0.887 30.605 29.700 0.031 0.000 1.142 358 E HN 0.190 nan 8.360 nan 0.000 0.408 359 N N 3.263 121.993 118.700 0.050 0.000 2.497 359 N HA 0.205 4.945 4.740 0.000 0.000 0.268 359 N C -0.540 175.022 175.510 0.087 0.000 1.171 359 N CA 0.628 53.719 53.050 0.067 0.000 0.948 359 N CB 0.656 39.175 38.487 0.052 0.000 1.069 359 N HN 0.413 nan 8.380 nan 0.000 0.460 360 M N 1.672 121.354 119.600 0.136 0.000 2.593 360 M HA 0.474 4.954 4.480 0.000 0.000 0.290 360 M C -0.716 175.720 176.300 0.226 0.000 1.244 360 M CA -0.710 54.678 55.300 0.147 0.000 0.857 360 M CB 2.365 35.049 32.600 0.140 0.000 1.738 360 M HN 0.198 nan 8.290 nan 0.000 0.461 361 I N 1.572 122.239 120.570 0.162 0.000 2.354 361 I HA 0.375 4.545 4.170 0.000 0.000 0.292 361 I C -1.315 174.903 176.117 0.168 0.000 0.989 361 I CA -0.296 61.136 61.300 0.221 0.000 1.188 361 I CB 0.970 39.106 38.000 0.227 0.000 1.342 361 I HN 0.401 nan 8.210 nan 0.000 0.457 362 F N 5.798 125.782 119.950 0.056 0.000 2.427 362 F HA 0.431 4.958 4.527 0.000 0.000 0.346 362 F C 0.023 175.843 175.800 0.034 0.000 1.120 362 F CA -0.732 57.286 58.000 0.029 0.000 1.033 362 F CB 1.654 40.663 39.000 0.014 0.000 1.126 362 F HN -0.011 nan 8.300 nan 0.000 0.462 363 V N 4.673 124.653 119.914 0.110 0.000 2.266 363 V HA 0.300 4.420 4.120 0.000 0.000 0.271 363 V C -0.247 175.865 176.094 0.030 0.000 1.032 363 V CA -0.576 61.759 62.300 0.059 0.000 0.806 363 V CB 0.454 32.262 31.823 -0.026 0.000 1.052 363 V HN 0.787 nan 8.190 nan 0.000 0.449 364 E N 2.503 122.735 120.200 0.053 0.000 2.355 364 E HA 0.690 5.040 4.350 0.000 0.000 0.261 364 E C 0.662 177.260 176.600 -0.003 0.000 0.943 364 E CA -0.581 55.844 56.400 0.042 0.000 0.806 364 E CB 1.962 31.725 29.700 0.105 0.000 1.286 364 E HN 0.673 nan 8.360 nan 0.000 0.424 365 G N 0.052 108.862 108.800 0.018 0.000 2.249 365 G HA2 -0.288 3.672 3.960 0.000 0.000 0.273 365 G HA3 -0.288 3.672 3.960 0.000 0.000 0.273 365 G C 0.156 175.077 174.900 0.034 0.000 1.036 365 G CA 0.207 45.323 45.100 0.028 0.000 0.824 365 G HN 0.562 nan 8.290 nan 0.000 0.504 366 C N 0.210 119.522 119.300 0.020 0.000 2.657 366 C HA 0.411 4.872 4.460 0.000 0.000 0.404 366 C C 2.142 177.209 174.990 0.129 0.000 1.291 366 C CA -0.075 58.976 59.018 0.055 0.000 2.218 366 C CB 1.510 29.262 27.740 0.019 0.000 2.687 366 C HN 0.618 nan 8.230 nan 0.000 0.634 367 K N 1.891 122.414 120.400 0.206 0.000 1.974 367 K HA -0.133 4.187 4.320 0.000 0.000 0.226 367 K C 0.669 177.315 176.600 0.078 0.000 1.039 367 K CA 1.755 58.129 56.287 0.144 0.000 1.022 367 K CB -0.407 32.168 32.500 0.124 0.000 0.746 367 K HN 0.820 nan 8.250 nan 0.000 0.445 368 N N 1.350 120.085 118.700 0.060 0.000 2.886 368 N HA 0.223 4.963 4.740 0.000 0.000 0.285 368 N C -2.632 172.895 175.510 0.029 0.000 1.706 368 N CA -1.436 51.637 53.050 0.038 0.000 0.904 368 N CB 0.974 39.479 38.487 0.030 0.000 1.224 368 N HN 0.096 nan 8.380 nan 0.000 0.488 369 P HA -0.025 nan 4.420 nan 0.000 0.261 369 P C -0.286 177.012 177.300 -0.004 0.000 1.183 369 P CA 0.045 63.148 63.100 0.004 0.000 0.761 369 P CB 0.960 32.657 31.700 -0.005 0.000 0.785 370 K N 1.172 121.566 120.400 -0.011 0.000 2.387 370 K HA 0.389 4.709 4.320 0.000 0.000 0.198 370 K C 0.586 177.167 176.600 -0.031 0.000 1.022 370 K CA -0.145 56.135 56.287 -0.013 0.000 1.128 370 K CB 0.421 32.917 32.500 -0.007 0.000 0.853 370 K HN 0.557 nan 8.250 nan 0.000 0.523 371 A N 0.275 123.067 122.820 -0.046 0.000 2.488 371 A HA 0.634 4.954 4.320 0.000 0.000 0.298 371 A C -1.241 176.294 177.584 -0.082 0.000 1.044 371 A CA -0.632 51.362 52.037 -0.072 0.000 0.693 371 A CB 1.752 20.703 19.000 -0.081 0.000 1.272 371 A HN -0.066 nan 8.150 nan 0.000 0.402 372 V N 1.093 120.944 119.914 -0.105 0.000 3.141 372 V HA 0.899 5.019 4.120 0.000 0.000 0.312 372 V C -0.695 175.308 176.094 -0.152 0.000 1.157 372 V CA -0.249 61.987 62.300 -0.106 0.000 1.041 372 V CB 2.665 34.440 31.823 -0.081 0.000 1.071 372 V HN 1.030 nan 8.190 nan 0.000 0.441 373 T N 4.564 119.038 114.554 -0.134 0.000 2.848 373 T HA 0.624 4.974 4.350 0.000 0.000 0.285 373 T C -0.967 173.673 174.700 -0.100 0.000 0.995 373 T CA -0.038 61.968 62.100 -0.156 0.000 0.970 373 T CB 1.160 69.933 68.868 -0.159 0.000 0.976 373 T HN 0.413 nan 8.240 nan 0.000 0.441 374 I N 3.681 124.199 120.570 -0.087 0.000 2.307 374 I HA 0.336 4.506 4.170 0.000 0.000 0.289 374 I C -0.417 175.748 176.117 0.079 0.000 1.021 374 I CA -0.621 60.705 61.300 0.042 0.000 1.224 374 I CB 1.151 39.256 38.000 0.175 0.000 1.376 374 I HN 0.398 nan 8.210 nan 0.000 0.470 375 L N 8.638 129.890 121.223 0.048 0.000 2.281 375 L HA 0.508 4.849 4.340 0.000 0.000 0.285 375 L C -0.459 176.447 176.870 0.059 0.000 1.074 375 L CA 0.298 55.163 54.840 0.042 0.000 0.817 375 L CB 0.144 42.231 42.059 0.046 0.000 1.168 375 L HN 0.395 nan 8.230 nan 0.000 0.434 376 I N 6.017 126.619 120.570 0.054 0.000 2.336 376 I HA 0.454 4.624 4.170 0.000 0.000 0.292 376 I C 0.070 176.194 176.117 0.012 0.000 0.991 376 I CA -0.644 60.673 61.300 0.028 0.000 1.227 376 I CB 0.720 38.730 38.000 0.017 0.000 1.366 376 I HN 0.523 nan 8.210 nan 0.000 0.466 377 R N 3.966 124.463 120.500 -0.006 0.000 2.787 377 R HA 0.884 5.224 4.340 0.000 0.000 0.271 377 R C -0.265 176.016 176.300 -0.033 0.000 0.993 377 R CA -1.017 55.077 56.100 -0.010 0.000 0.993 377 R CB 2.002 32.298 30.300 -0.007 0.000 1.155 377 R HN 0.853 nan 8.270 nan 0.000 0.486 378 G N -1.419 107.369 108.800 -0.021 0.000 2.519 378 G HA2 0.337 4.298 3.960 0.000 0.000 0.292 378 G HA3 0.337 4.298 3.960 0.000 0.000 0.292 378 G C 0.020 174.918 174.900 -0.002 0.000 1.507 378 G CA -0.281 44.807 45.100 -0.020 0.000 0.806 378 G HN 0.505 nan 8.290 nan 0.000 0.523 379 G N -0.965 107.840 108.800 0.008 0.000 2.848 379 G HA2 0.417 4.377 3.960 0.000 0.000 0.208 379 G HA3 0.417 4.377 3.960 0.000 0.000 0.208 379 G C 0.436 175.350 174.900 0.024 0.000 1.152 379 G CA 1.313 46.423 45.100 0.016 0.000 0.789 379 G HN 0.855 nan 8.290 nan 0.000 0.531 380 T N -1.405 113.164 114.554 0.026 0.000 2.886 380 T HA 0.261 4.611 4.350 0.000 0.000 0.330 380 T C 0.240 174.953 174.700 0.021 0.000 1.488 380 T CA -0.582 61.541 62.100 0.039 0.000 1.054 380 T CB 1.989 70.899 68.868 0.070 0.000 1.348 380 T HN -0.028 nan 8.240 nan 0.000 0.489 381 E N 0.332 120.531 120.200 -0.002 0.000 2.051 381 E HA -0.085 4.265 4.350 0.000 0.000 0.192 381 E C 1.550 178.079 176.600 -0.117 0.000 0.991 381 E CA 1.684 58.036 56.400 -0.080 0.000 0.799 381 E CB -0.123 29.489 29.700 -0.147 0.000 0.748 381 E HN 0.618 nan 8.360 nan 0.000 0.449 382 H N -0.975 118.093 119.070 -0.004 0.000 2.387 382 H HA -0.065 4.491 4.556 0.000 0.000 0.299 382 H C 1.934 177.257 175.328 -0.008 0.000 1.090 382 H CA 1.323 57.367 56.048 -0.006 0.000 1.332 382 H CB 0.013 29.773 29.762 -0.003 0.000 1.386 382 H HN -0.017 nan 8.280 nan 0.000 0.516 383 V N 0.483 120.456 119.914 0.099 0.000 2.270 383 V HA -0.226 3.894 4.120 0.000 0.000 0.245 383 V C 2.215 178.318 176.094 0.014 0.000 1.043 383 V CA 1.901 64.233 62.300 0.054 0.000 1.014 383 V CB -0.443 31.408 31.823 0.045 0.000 0.645 383 V HN 0.370 nan 8.190 nan 0.000 0.447 384 I N 0.282 120.849 120.570 -0.005 0.000 2.264 384 I HA -0.254 3.916 4.170 0.000 0.000 0.248 384 I C 2.197 178.287 176.117 -0.044 0.000 1.111 384 I CA 1.616 62.900 61.300 -0.027 0.000 1.382 384 I CB -0.597 37.385 38.000 -0.029 0.000 1.060 384 I HN 0.298 nan 8.210 nan 0.000 0.418 385 D N 0.468 120.840 120.400 -0.046 0.000 2.144 385 D HA -0.202 4.438 4.640 0.000 0.000 0.199 385 D C 2.120 178.390 176.300 -0.050 0.000 0.984 385 D CA 1.194 55.160 54.000 -0.056 0.000 0.834 385 D CB -0.155 40.607 40.800 -0.064 0.000 0.955 385 D HN 0.309 nan 8.370 nan 0.000 0.465 386 E N 0.414 120.601 120.200 -0.022 0.000 2.158 386 E HA -0.058 4.292 4.350 0.000 0.000 0.191 386 E C 1.968 178.539 176.600 -0.048 0.000 0.982 386 E CA 0.290 56.677 56.400 -0.021 0.000 0.823 386 E CB -0.070 29.637 29.700 0.011 0.000 0.766 386 E HN -0.007 nan 8.360 nan 0.000 0.468 387 V N 0.943 120.827 119.914 -0.050 0.000 2.358 387 V HA -0.216 3.904 4.120 0.000 0.000 0.246 387 V C 2.393 178.398 176.094 -0.148 0.000 1.047 387 V CA 2.114 64.374 62.300 -0.067 0.000 1.035 387 V CB -0.493 31.300 31.823 -0.050 0.000 0.658 387 V HN 0.397 nan 8.190 nan 0.000 0.452 388 E N 0.227 120.317 120.200 -0.183 0.000 2.058 388 E HA -0.267 4.083 4.350 0.000 0.000 0.194 388 E C 2.469 178.847 176.600 -0.370 0.000 0.997 388 E CA 1.469 57.661 56.400 -0.346 0.000 0.801 388 E CB -0.084 29.469 29.700 -0.246 0.000 0.746 388 E HN 0.487 nan 8.360 nan 0.000 0.450 389 R N -0.240 120.138 120.500 -0.203 0.000 2.105 389 R HA -0.128 4.212 4.340 0.000 0.000 0.239 389 R C 2.358 178.572 176.300 -0.143 0.000 1.135 389 R CA 1.131 57.140 56.100 -0.153 0.000 0.967 389 R CB -0.247 30.004 30.300 -0.081 0.000 0.861 389 R HN 0.196 nan 8.270 nan 0.000 0.442 390 A N 0.747 123.492 122.820 -0.126 0.000 1.930 390 A HA -0.093 4.227 4.320 0.000 0.000 0.217 390 A C 2.092 179.612 177.584 -0.107 0.000 1.175 390 A CA 0.976 52.961 52.037 -0.085 0.000 0.627 390 A CB -0.344 18.626 19.000 -0.050 0.000 0.815 390 A HN 0.189 nan 8.150 nan 0.000 0.443 391 L N -0.622 120.481 121.223 -0.201 0.000 2.141 391 L HA -0.163 4.177 4.340 0.000 0.000 0.209 391 L C 2.505 179.272 176.870 -0.171 0.000 1.094 391 L CA 1.286 56.004 54.840 -0.203 0.000 0.763 391 L CB -0.436 41.408 42.059 -0.359 0.000 0.908 391 L HN 0.473 nan 8.230 nan 0.000 0.437 392 E N -0.124 119.893 120.200 -0.305 0.000 2.110 392 E HA -0.216 4.135 4.350 0.000 0.000 0.193 392 E C 1.570 178.177 176.600 0.013 0.000 0.988 392 E CA 1.184 57.541 56.400 -0.073 0.000 0.804 392 E CB -0.032 29.612 29.700 -0.094 0.000 0.745 392 E HN 0.474 nan 8.360 nan 0.000 0.458 393 D N 0.511 120.895 120.400 -0.027 0.000 2.123 393 D HA -0.077 4.563 4.640 0.000 0.000 0.200 393 D C 1.949 178.258 176.300 0.015 0.000 0.976 393 D CA 1.167 55.166 54.000 -0.003 0.000 0.831 393 D CB -0.193 40.599 40.800 -0.015 0.000 0.974 393 D HN 0.135 nan 8.370 nan 0.000 0.469 394 A N 0.753 123.582 122.820 0.015 0.000 1.902 394 A HA -0.135 4.186 4.320 0.000 0.000 0.217 394 A C 2.503 180.115 177.584 0.047 0.000 1.181 394 A CA 1.209 53.263 52.037 0.029 0.000 0.623 394 A CB -0.758 18.260 19.000 0.030 0.000 0.818 394 A HN 0.144 nan 8.150 nan 0.000 0.443 395 V N -0.108 119.856 119.914 0.084 0.000 2.515 395 V HA -0.221 3.899 4.120 0.000 0.000 0.250 395 V C 2.462 178.591 176.094 0.058 0.000 1.058 395 V CA 2.303 64.658 62.300 0.092 0.000 1.064 395 V CB -0.595 31.334 31.823 0.177 0.000 0.675 395 V HN 0.631 nan 8.190 nan 0.000 0.461 396 K N 0.237 120.671 120.400 0.056 0.000 2.103 396 K HA -0.110 4.210 4.320 0.000 0.000 0.204 396 K C 2.008 178.622 176.600 0.023 0.000 1.052 396 K CA 1.515 57.825 56.287 0.039 0.000 0.945 396 K CB 0.025 32.547 32.500 0.037 0.000 0.722 396 K HN 0.499 nan 8.250 nan 0.000 0.443 397 V N -2.061 117.865 119.914 0.020 0.000 2.488 397 V HA -0.096 4.024 4.120 0.000 0.000 0.246 397 V C 2.006 178.103 176.094 0.005 0.000 1.046 397 V CA 1.091 63.398 62.300 0.012 0.000 1.053 397 V CB -0.472 31.357 31.823 0.011 0.000 0.679 397 V HN -0.014 nan 8.190 nan 0.000 0.458 398 V N 0.789 120.706 119.914 0.005 0.000 2.594 398 V HA -0.219 3.901 4.120 0.000 0.000 0.253 398 V C 2.642 178.721 176.094 -0.023 0.000 1.069 398 V CA 2.507 64.800 62.300 -0.011 0.000 1.082 398 V CB -0.802 31.016 31.823 -0.008 0.000 0.680 398 V HN 0.694 nan 8.190 nan 0.000 0.469 399 K N 0.102 120.497 120.400 -0.009 0.000 2.021 399 K HA -0.177 4.143 4.320 0.000 0.000 0.205 399 K C 1.877 178.476 176.600 -0.002 0.000 1.047 399 K CA 1.643 57.924 56.287 -0.010 0.000 0.943 399 K CB -0.273 32.231 32.500 0.007 0.000 0.725 399 K HN 0.352 nan 8.250 nan 0.000 0.439 400 D N 0.756 121.159 120.400 0.006 0.000 2.172 400 D HA -0.167 4.473 4.640 0.000 0.000 0.196 400 D C 1.880 178.185 176.300 0.008 0.000 0.999 400 D CA 1.320 55.326 54.000 0.011 0.000 0.856 400 D CB -0.120 40.687 40.800 0.011 0.000 0.934 400 D HN 0.107 nan 8.370 nan 0.000 0.453 401 V N 0.502 120.415 119.914 -0.002 0.000 3.041 401 V HA -0.097 4.023 4.120 0.000 0.000 0.260 401 V C 2.267 178.354 176.094 -0.013 0.000 1.105 401 V CA 0.871 63.168 62.300 -0.005 0.000 1.125 401 V CB -0.279 31.537 31.823 -0.011 0.000 0.730 401 V HN 0.203 nan 8.190 nan 0.000 0.479 402 M N -0.861 118.719 119.600 -0.034 0.000 2.476 402 M HA 0.017 4.497 4.480 0.000 0.000 0.262 402 M C 1.957 178.293 176.300 0.060 0.000 1.111 402 M CA 1.108 56.369 55.300 -0.065 0.000 1.127 402 M CB 0.004 32.477 32.600 -0.212 0.000 1.376 402 M HN 0.359 nan 8.290 nan 0.000 0.465 403 E N 0.134 120.368 120.200 0.058 0.000 2.140 403 E HA -0.020 4.330 4.350 0.000 0.000 0.191 403 E C -0.215 176.424 176.600 0.065 0.000 0.973 403 E CA 0.478 56.927 56.400 0.083 0.000 0.829 403 E CB 0.385 30.119 29.700 0.057 0.000 0.781 403 E HN 0.401 nan 8.360 nan 0.000 0.466 404 D N -0.600 119.827 120.400 0.045 0.000 2.272 404 D HA 0.292 4.933 4.640 0.000 0.000 0.247 404 D C 0.172 176.494 176.300 0.037 0.000 0.990 404 D CA -0.442 53.580 54.000 0.036 0.000 0.931 404 D CB 1.632 42.446 40.800 0.024 0.000 1.195 404 D HN 0.072 nan 8.370 nan 0.000 0.477 405 G N -0.841 107.980 108.800 0.034 0.000 4.222 405 G HA2 0.531 4.491 3.960 0.000 0.000 0.301 405 G HA3 0.531 4.491 3.960 0.000 0.000 0.301 405 G C -0.334 174.579 174.900 0.022 0.000 1.171 405 G CA -0.312 44.808 45.100 0.033 0.000 0.937 405 G HN 0.518 nan 8.290 nan 0.000 0.557 406 A N 0.094 122.925 122.820 0.018 0.000 2.393 406 A HA 0.861 5.181 4.320 0.000 0.000 0.306 406 A C -0.411 177.180 177.584 0.012 0.000 1.050 406 A CA -0.546 51.499 52.037 0.014 0.000 0.724 406 A CB 1.965 20.973 19.000 0.013 0.000 1.248 406 A HN 1.126 nan 8.150 nan 0.000 0.424 407 V N -0.127 119.794 119.914 0.012 0.000 3.155 407 V HA 0.936 5.056 4.120 0.000 0.000 0.313 407 V C -0.780 175.322 176.094 0.013 0.000 1.162 407 V CA -0.945 61.362 62.300 0.011 0.000 1.048 407 V CB 1.651 33.480 31.823 0.010 0.000 1.092 407 V HN 0.874 nan 8.190 nan 0.000 0.447 408 L N 1.098 122.330 121.223 0.015 0.000 2.465 408 L HA 0.629 4.969 4.340 0.000 0.000 0.257 408 L C -2.694 174.188 176.870 0.021 0.000 0.988 408 L CA -1.774 53.077 54.840 0.018 0.000 0.827 408 L CB 3.315 45.385 42.059 0.018 0.000 1.397 408 L HN 0.555 nan 8.230 nan 0.000 0.410 409 P HA 0.240 nan 4.420 nan 0.000 0.274 409 P C -0.886 176.429 177.300 0.026 0.000 1.256 409 P CA -0.140 62.977 63.100 0.029 0.000 0.795 409 P CB 1.829 33.553 31.700 0.039 0.000 1.038 410 A N 0.786 123.619 122.820 0.022 0.000 3.596 410 A HA 0.631 4.951 4.320 0.000 0.000 0.189 410 A C 1.408 178.999 177.584 0.011 0.000 1.478 410 A CA 0.270 52.315 52.037 0.013 0.000 1.680 410 A CB -1.043 17.963 19.000 0.009 0.000 1.562 410 A HN 0.627 nan 8.150 nan 0.000 0.575 411 G N -1.798 107.001 108.800 -0.001 0.000 2.225 411 G HA2 0.129 4.089 3.960 0.000 0.000 0.272 411 G HA3 0.129 4.089 3.960 0.000 0.000 0.272 411 G C 1.733 176.625 174.900 -0.014 0.000 0.996 411 G CA 1.638 46.733 45.100 -0.010 0.000 0.710 411 G HN 2.550 nan 8.290 nan 0.000 0.522 412 G N -1.631 107.158 108.800 -0.017 0.000 2.195 412 G HA2 0.079 4.040 3.960 0.000 0.000 0.246 412 G HA3 0.079 4.040 3.960 0.000 0.000 0.246 412 G C 1.700 176.581 174.900 -0.032 0.000 0.984 412 G CA 1.275 46.357 45.100 -0.031 0.000 0.633 412 G HN 1.975 nan 8.290 nan 0.000 0.525 413 A N 1.510 124.334 122.820 0.007 0.000 1.869 413 A HA 0.092 4.412 4.320 0.000 0.000 0.218 413 A C 0.608 178.198 177.584 0.009 0.000 1.203 413 A CA 2.783 54.851 52.037 0.051 0.000 0.638 413 A CB -1.357 17.711 19.000 0.113 0.000 0.831 413 A HN 0.470 nan 8.150 nan 0.000 0.450 414 P HA -0.205 nan 4.420 nan 0.000 0.215 414 P C 1.202 178.484 177.300 -0.031 0.000 1.157 414 P CA 1.637 64.742 63.100 0.009 0.000 0.874 414 P CB -0.195 31.511 31.700 0.011 0.000 0.790 415 E N -0.565 119.608 120.200 -0.045 0.000 2.204 415 E HA -0.139 4.211 4.350 0.000 0.000 0.195 415 E C 1.928 178.469 176.600 -0.098 0.000 0.990 415 E CA 1.098 57.465 56.400 -0.056 0.000 0.821 415 E CB -1.096 28.570 29.700 -0.056 0.000 0.750 415 E HN 0.248 nan 8.360 nan 0.000 0.477 416 I N 1.509 121.974 120.570 -0.174 0.000 2.353 416 I HA -0.162 4.008 4.170 0.000 0.000 0.248 416 I C 2.503 178.400 176.117 -0.367 0.000 1.119 416 I CA 1.099 62.221 61.300 -0.297 0.000 1.417 416 I CB -0.929 36.796 38.000 -0.457 0.000 1.078 416 I HN 0.119 nan 8.210 nan 0.000 0.421 417 E N 1.627 121.619 120.200 -0.347 0.000 2.051 417 E HA -0.188 4.162 4.350 0.000 0.000 0.192 417 E C 2.318 178.897 176.600 -0.034 0.000 0.991 417 E CA 1.369 57.709 56.400 -0.100 0.000 0.799 417 E CB -0.362 29.394 29.700 0.094 0.000 0.748 417 E HN 0.400 nan 8.360 nan 0.000 0.449 418 L N 0.029 121.235 121.223 -0.028 0.000 2.042 418 L HA -0.228 4.112 4.340 0.000 0.000 0.210 418 L C 2.560 179.440 176.870 0.018 0.000 1.076 418 L CA 1.284 56.127 54.840 0.005 0.000 0.749 418 L CB -0.691 41.383 42.059 0.025 0.000 0.893 418 L HN 0.271 nan 8.230 nan 0.000 0.432 419 A N 0.340 123.157 122.820 -0.006 0.000 1.851 419 A HA -0.229 4.092 4.320 0.000 0.000 0.216 419 A C 2.072 179.667 177.584 0.017 0.000 1.195 419 A CA 1.883 53.927 52.037 0.011 0.000 0.622 419 A CB -0.656 18.330 19.000 -0.023 0.000 0.831 419 A HN 0.243 nan 8.150 nan 0.000 0.444 420 I N 0.055 120.621 120.570 -0.006 0.000 2.118 420 I HA -0.270 3.900 4.170 0.000 0.000 0.241 420 I C 2.634 178.775 176.117 0.040 0.000 1.070 420 I CA 1.653 62.964 61.300 0.019 0.000 1.327 420 I CB -0.867 37.149 38.000 0.026 0.000 1.034 420 I HN 0.279 nan 8.210 nan 0.000 0.405 421 R N -0.122 120.401 120.500 0.038 0.000 2.075 421 R HA -0.061 4.279 4.340 0.000 0.000 0.232 421 R C 2.318 178.657 176.300 0.066 0.000 1.126 421 R CA 1.137 57.263 56.100 0.044 0.000 0.963 421 R CB -0.551 29.762 30.300 0.022 0.000 0.858 421 R HN 0.351 nan 8.270 nan 0.000 0.435 422 L N 0.391 121.653 121.223 0.065 0.000 2.201 422 L HA -0.153 4.187 4.340 0.000 0.000 0.212 422 L C 1.801 178.751 176.870 0.133 0.000 1.105 422 L CA 0.985 55.891 54.840 0.109 0.000 0.775 422 L CB -0.339 41.773 42.059 0.088 0.000 0.913 422 L HN 0.118 nan 8.230 nan 0.000 0.440 423 D N -0.286 120.169 120.400 0.091 0.000 2.178 423 D HA -0.170 4.470 4.640 0.000 0.000 0.202 423 D C 2.128 178.469 176.300 0.069 0.000 0.974 423 D CA 0.821 54.864 54.000 0.073 0.000 0.841 423 D CB 0.277 41.108 40.800 0.052 0.000 0.953 423 D HN 0.126 nan 8.370 nan 0.000 0.478 424 E N -0.796 119.454 120.200 0.083 0.000 2.158 424 E HA -0.132 4.218 4.350 0.000 0.000 0.191 424 E C 1.712 178.378 176.600 0.110 0.000 0.982 424 E CA 0.355 56.802 56.400 0.078 0.000 0.823 424 E CB -0.479 29.265 29.700 0.073 0.000 0.766 424 E HN 0.459 nan 8.360 nan 0.000 0.468 425 Y N 1.658 121.956 120.300 -0.003 0.000 2.224 425 Y HA -0.137 4.413 4.550 0.001 0.000 0.289 425 Y C 2.138 178.033 175.900 -0.008 0.000 1.146 425 Y CA 1.171 59.265 58.100 -0.011 0.000 1.182 425 Y CB -0.486 37.958 38.460 -0.027 0.000 0.983 425 Y HN -0.005 nan 8.280 nan 0.000 0.524 426 A N 0.558 123.342 122.820 -0.059 0.000 1.883 426 A HA -0.249 4.071 4.320 0.000 0.000 0.217 426 A C 2.278 179.782 177.584 -0.134 0.000 1.186 426 A CA 2.177 54.132 52.037 -0.137 0.000 0.624 426 A CB -0.632 18.357 19.000 -0.018 0.000 0.822 426 A HN 0.523 nan 8.150 nan 0.000 0.444 427 K N -0.208 120.155 120.400 -0.062 0.000 2.032 427 K HA -0.245 4.076 4.320 0.000 0.000 0.209 427 K C 2.336 178.895 176.600 -0.069 0.000 1.048 427 K CA 1.870 58.129 56.287 -0.046 0.000 0.927 427 K CB -0.292 32.202 32.500 -0.010 0.000 0.712 427 K HN 0.863 nan 8.250 nan 0.000 0.441 428 Q N 0.326 120.079 119.800 -0.078 0.000 2.291 428 Q HA -0.067 4.273 4.340 0.000 0.000 0.205 428 Q C 1.783 177.701 176.000 -0.136 0.000 0.970 428 Q CA 1.093 56.852 55.803 -0.074 0.000 0.876 428 Q CB -0.062 28.666 28.738 -0.017 0.000 0.935 428 Q HN 0.048 nan 8.270 nan 0.000 0.455 429 V N 0.781 120.546 119.914 -0.250 0.000 2.446 429 V HA 0.075 4.195 4.120 0.000 0.000 0.244 429 V C 1.326 177.334 176.094 -0.143 0.000 1.039 429 V CA 1.222 63.367 62.300 -0.259 0.000 1.045 429 V CB -0.832 30.732 31.823 -0.431 0.000 0.681 429 V HN 0.701 nan 8.190 nan 0.000 0.459 430 G N -0.553 108.175 108.800 -0.119 0.000 2.806 430 G HA2 0.260 4.220 3.960 0.000 0.000 0.236 430 G HA3 0.260 4.220 3.960 0.000 0.000 0.236 430 G C 0.569 175.436 174.900 -0.057 0.000 1.387 430 G CA -0.315 44.743 45.100 -0.070 0.000 0.884 430 G HN 1.750 nan 8.290 nan 0.000 0.560 431 G N -1.103 107.675 108.800 -0.036 0.000 2.598 431 G HA2 -0.124 3.836 3.960 0.000 0.000 0.244 431 G HA3 -0.124 3.836 3.960 0.000 0.000 0.244 431 G C 0.881 175.770 174.900 -0.019 0.000 1.302 431 G CA 0.977 46.062 45.100 -0.026 0.000 0.903 431 G HN 1.414 nan 8.290 nan 0.000 0.575 432 K N 0.287 120.680 120.400 -0.012 0.000 2.155 432 K HA 0.014 4.334 4.320 0.000 0.000 0.203 432 K C 2.389 178.988 176.600 -0.002 0.000 1.052 432 K CA 1.656 57.941 56.287 -0.003 0.000 0.948 432 K CB -0.123 32.378 32.500 0.002 0.000 0.728 432 K HN 0.461 nan 8.250 nan 0.000 0.448 433 E N 1.209 121.402 120.200 -0.012 0.000 2.070 433 E HA -0.214 4.137 4.350 0.000 0.000 0.197 433 E C 1.937 178.532 176.600 -0.009 0.000 1.004 433 E CA 1.623 58.017 56.400 -0.010 0.000 0.805 433 E CB -0.430 29.249 29.700 -0.034 0.000 0.744 433 E HN 0.331 nan 8.360 nan 0.000 0.451 434 A N 0.382 123.179 122.820 -0.037 0.000 1.948 434 A HA -0.216 4.104 4.320 0.000 0.000 0.220 434 A C 2.059 179.651 177.584 0.014 0.000 1.177 434 A CA 1.364 53.378 52.037 -0.039 0.000 0.636 434 A CB -0.602 18.367 19.000 -0.052 0.000 0.815 434 A HN 0.191 nan 8.150 nan 0.000 0.449 435 L N -0.648 120.589 121.223 0.023 0.000 2.046 435 L HA -0.137 4.203 4.340 0.000 0.000 0.208 435 L C 2.967 179.895 176.870 0.095 0.000 1.077 435 L CA 2.003 56.870 54.840 0.045 0.000 0.747 435 L CB -1.074 41.003 42.059 0.029 0.000 0.896 435 L HN 0.408 nan 8.230 nan 0.000 0.432 436 A N -0.846 122.039 122.820 0.109 0.000 1.930 436 A HA -0.131 4.190 4.320 0.000 0.000 0.217 436 A C 2.289 180.086 177.584 0.354 0.000 1.175 436 A CA 1.506 53.677 52.037 0.223 0.000 0.627 436 A CB -0.637 18.444 19.000 0.135 0.000 0.815 436 A HN 0.396 nan 8.150 nan 0.000 0.443 437 I N -0.482 120.206 120.570 0.197 0.000 2.315 437 I HA -0.235 3.935 4.170 0.000 0.000 0.248 437 I C 2.433 178.653 176.117 0.172 0.000 1.117 437 I CA 1.427 62.819 61.300 0.154 0.000 1.404 437 I CB -0.393 37.634 38.000 0.046 0.000 1.071 437 I HN 0.399 nan 8.210 nan 0.000 0.419 438 E N 0.813 121.093 120.200 0.134 0.000 2.072 438 E HA -0.183 4.167 4.350 0.000 0.000 0.191 438 E C 1.847 178.530 176.600 0.139 0.000 0.985 438 E CA 1.132 57.600 56.400 0.113 0.000 0.801 438 E CB -0.163 29.582 29.700 0.075 0.000 0.750 438 E HN 0.546 nan 8.360 nan 0.000 0.452 439 N N -0.120 118.692 118.700 0.186 0.000 2.270 439 N HA -0.118 4.623 4.740 0.000 0.000 0.181 439 N C 1.694 177.306 175.510 0.171 0.000 1.016 439 N CA 0.434 53.597 53.050 0.187 0.000 0.870 439 N CB -0.063 38.565 38.487 0.236 0.000 0.979 439 N HN 0.084 nan 8.380 nan 0.000 0.431 440 F N 2.002 121.959 119.950 0.011 0.000 2.146 440 F HA -0.078 4.450 4.527 0.000 0.000 0.298 440 F C 2.410 178.128 175.800 -0.137 0.000 1.096 440 F CA 1.031 58.873 58.000 -0.263 0.000 1.275 440 F CB -0.051 38.724 39.000 -0.376 0.000 1.008 440 F HN -0.063 nan 8.300 nan 0.000 0.480 441 A N -0.142 122.854 122.820 0.294 0.000 1.877 441 A HA -0.275 4.045 4.320 0.000 0.000 0.216 441 A C 1.846 179.465 177.584 0.058 0.000 1.186 441 A CA 2.150 54.298 52.037 0.185 0.000 0.620 441 A CB -1.218 17.863 19.000 0.135 0.000 0.822 441 A HN 0.504 nan 8.150 nan 0.000 0.443 442 D N -0.414 120.010 120.400 0.040 0.000 2.144 442 D HA -0.002 4.639 4.640 0.000 0.000 0.199 442 D C 2.006 178.280 176.300 -0.044 0.000 0.984 442 D CA 1.434 55.435 54.000 0.002 0.000 0.834 442 D CB -0.202 40.609 40.800 0.018 0.000 0.955 442 D HN 0.339 nan 8.370 nan 0.000 0.465 443 A N 0.455 123.222 122.820 -0.089 0.000 1.883 443 A HA -0.154 4.166 4.320 0.000 0.000 0.217 443 A C 2.378 179.860 177.584 -0.169 0.000 1.186 443 A CA 1.305 53.246 52.037 -0.159 0.000 0.624 443 A CB -1.026 17.793 19.000 -0.302 0.000 0.822 443 A HN 0.396 nan 8.150 nan 0.000 0.444 444 L N -0.818 120.295 121.223 -0.182 0.000 2.263 444 L HA -0.224 4.116 4.340 0.000 0.000 0.216 444 L C 2.077 178.891 176.870 -0.094 0.000 1.111 444 L CA 1.499 56.256 54.840 -0.139 0.000 0.773 444 L CB -0.493 41.518 42.059 -0.080 0.000 0.906 444 L HN 0.412 nan 8.230 nan 0.000 0.439 445 K N 0.150 120.503 120.400 -0.078 0.000 2.555 445 K HA -0.078 4.242 4.320 0.000 0.000 0.193 445 K C 1.765 178.327 176.600 -0.062 0.000 1.032 445 K CA 0.634 56.882 56.287 -0.064 0.000 1.004 445 K CB -0.082 32.389 32.500 -0.050 0.000 0.804 445 K HN 0.334 nan 8.250 nan 0.000 0.496 446 I N -0.619 119.908 120.570 -0.071 0.000 2.394 446 I HA -0.196 3.974 4.170 0.000 0.000 0.251 446 I C 1.684 177.765 176.117 -0.061 0.000 1.136 446 I CA 1.155 62.416 61.300 -0.064 0.000 1.425 446 I CB -0.521 37.438 38.000 -0.069 0.000 1.079 446 I HN -0.074 nan 8.210 nan 0.000 0.425 447 I N 1.169 121.700 120.570 -0.065 0.000 2.076 447 I HA -0.161 4.009 4.170 0.000 0.000 0.237 447 I C -0.138 175.946 176.117 -0.054 0.000 1.059 447 I CA 2.075 63.340 61.300 -0.058 0.000 1.317 447 I CB -1.962 36.005 38.000 -0.057 0.000 1.037 447 I HN 0.157 nan 8.210 nan 0.000 0.398 448 P HA -0.216 nan 4.420 nan 0.000 0.216 448 P C 1.560 178.831 177.300 -0.048 0.000 1.150 448 P CA 1.564 64.634 63.100 -0.050 0.000 0.837 448 P CB -0.055 31.613 31.700 -0.052 0.000 0.786 449 K N -0.356 120.015 120.400 -0.047 0.000 2.062 449 K HA -0.101 4.219 4.320 0.000 0.000 0.205 449 K C 1.968 178.542 176.600 -0.045 0.000 1.051 449 K CA 1.993 58.254 56.287 -0.043 0.000 0.941 449 K CB -0.591 31.885 32.500 -0.040 0.000 0.719 449 K HN 0.155 nan 8.250 nan 0.000 0.440 450 T N -0.709 113.816 114.554 -0.048 0.000 3.023 450 T HA -0.014 4.337 4.350 0.000 0.000 0.266 450 T C 1.989 176.656 174.700 -0.055 0.000 1.093 450 T CA 0.506 62.577 62.100 -0.048 0.000 1.129 450 T CB -0.172 68.668 68.868 -0.048 0.000 0.899 450 T HN 0.168 nan 8.240 nan 0.000 0.491 451 L N 0.654 121.841 121.223 -0.060 0.000 2.046 451 L HA 0.052 4.392 4.340 0.000 0.000 0.208 451 L C 3.310 180.132 176.870 -0.081 0.000 1.077 451 L CA 1.398 56.193 54.840 -0.075 0.000 0.747 451 L CB -0.701 41.313 42.059 -0.075 0.000 0.896 451 L HN 0.426 nan 8.230 nan 0.000 0.432 452 A N -0.508 122.273 122.820 -0.065 0.000 1.897 452 A HA -0.231 4.089 4.320 0.000 0.000 0.215 452 A C 2.206 179.759 177.584 -0.053 0.000 1.181 452 A CA 1.553 53.554 52.037 -0.059 0.000 0.620 452 A CB -0.453 18.520 19.000 -0.044 0.000 0.821 452 A HN 0.440 nan 8.150 nan 0.000 0.443 453 E N 0.173 120.345 120.200 -0.047 0.000 2.038 453 E HA -0.257 4.093 4.350 0.000 0.000 0.195 453 E C 1.613 178.187 176.600 -0.043 0.000 1.000 453 E CA 1.540 57.916 56.400 -0.040 0.000 0.803 453 E CB -0.179 29.498 29.700 -0.037 0.000 0.750 453 E HN 0.532 nan 8.360 nan 0.000 0.448 454 N N 0.052 118.721 118.700 -0.051 0.000 2.348 454 N HA -0.145 4.595 4.740 0.000 0.000 0.185 454 N C 1.124 176.598 175.510 -0.059 0.000 1.019 454 N CA 1.196 54.215 53.050 -0.053 0.000 0.880 454 N CB -0.200 38.251 38.487 -0.060 0.000 0.965 454 N HN 0.238 nan 8.380 nan 0.000 0.437 455 A N -0.567 122.210 122.820 -0.071 0.000 2.275 455 A HA 0.457 4.778 4.320 0.000 0.000 0.212 455 A C 1.383 178.939 177.584 -0.046 0.000 1.201 455 A CA 0.574 52.565 52.037 -0.076 0.000 0.843 455 A CB -0.198 18.733 19.000 -0.115 0.000 0.873 455 A HN 0.255 nan 8.150 nan 0.000 0.492 456 G N -0.721 108.057 108.800 -0.037 0.000 2.147 456 G HA2 -0.205 3.756 3.960 0.000 0.000 0.244 456 G HA3 -0.205 3.756 3.960 0.000 0.000 0.244 456 G C -0.033 174.854 174.900 -0.022 0.000 1.005 456 G CA 0.422 45.507 45.100 -0.025 0.000 0.713 456 G HN 0.471 nan 8.290 nan 0.000 0.515 457 L N -0.057 121.149 121.223 -0.027 0.000 2.375 457 L HA 0.485 4.825 4.340 0.000 0.000 0.268 457 L C 0.535 177.393 176.870 -0.020 0.000 1.058 457 L CA -1.112 53.714 54.840 -0.022 0.000 0.803 457 L CB 0.932 42.975 42.059 -0.027 0.000 1.212 457 L HN 0.089 nan 8.230 nan 0.000 0.451 458 D N 0.970 121.361 120.400 -0.015 0.000 2.357 458 D HA -0.033 4.607 4.640 0.000 0.000 0.265 458 D C 1.055 177.346 176.300 -0.015 0.000 1.334 458 D CA 0.232 54.224 54.000 -0.013 0.000 0.984 458 D CB 0.963 41.758 40.800 -0.009 0.000 1.077 458 D HN 0.529 nan 8.370 nan 0.000 0.514 459 T N 2.742 117.285 114.554 -0.019 0.000 2.649 459 T HA -0.186 4.165 4.350 0.000 0.000 0.268 459 T C 1.967 176.657 174.700 -0.017 0.000 1.036 459 T CA 1.613 63.700 62.100 -0.021 0.000 1.157 459 T CB 0.050 68.904 68.868 -0.023 0.000 0.861 459 T HN 0.347 nan 8.240 nan 0.000 0.445 460 V N 1.198 121.104 119.914 -0.014 0.000 2.295 460 V HA -0.173 3.947 4.120 0.000 0.000 0.246 460 V C 2.432 178.521 176.094 -0.008 0.000 1.049 460 V CA 1.851 64.145 62.300 -0.011 0.000 1.024 460 V CB -0.583 31.235 31.823 -0.009 0.000 0.648 460 V HN 0.591 nan 8.190 nan 0.000 0.447 461 E N -0.664 119.531 120.200 -0.007 0.000 2.028 461 E HA -0.186 4.164 4.350 0.000 0.000 0.191 461 E C 2.337 178.934 176.600 -0.004 0.000 0.988 461 E CA 1.192 57.589 56.400 -0.004 0.000 0.799 461 E CB -0.265 29.433 29.700 -0.003 0.000 0.755 461 E HN 0.324 nan 8.360 nan 0.000 0.447 462 M N 0.665 120.261 119.600 -0.008 0.000 2.089 462 M HA -0.190 4.290 4.480 0.000 0.000 0.257 462 M C 2.441 178.737 176.300 -0.008 0.000 1.071 462 M CA 1.222 56.517 55.300 -0.008 0.000 1.096 462 M CB -0.837 31.754 32.600 -0.016 0.000 1.330 462 M HN 0.144 nan 8.290 nan 0.000 0.403 463 L N -0.400 120.816 121.223 -0.012 0.000 2.079 463 L HA -0.163 4.177 4.340 0.000 0.000 0.210 463 L C 2.384 179.250 176.870 -0.006 0.000 1.081 463 L CA 1.315 56.147 54.840 -0.014 0.000 0.752 463 L CB -0.708 41.341 42.059 -0.018 0.000 0.896 463 L HN 0.067 nan 8.230 nan 0.000 0.433 464 V N -1.021 118.892 119.914 -0.002 0.000 2.453 464 V HA -0.260 3.861 4.120 0.000 0.000 0.247 464 V C 2.413 178.513 176.094 0.009 0.000 1.048 464 V CA 1.623 63.925 62.300 0.003 0.000 1.049 464 V CB -0.571 31.254 31.823 0.003 0.000 0.672 464 V HN 0.429 nan 8.190 nan 0.000 0.457 465 K N -0.035 120.370 120.400 0.009 0.000 2.057 465 K HA -0.089 4.231 4.320 0.000 0.000 0.206 465 K C 2.066 178.680 176.600 0.024 0.000 1.050 465 K CA 1.305 57.600 56.287 0.015 0.000 0.935 465 K CB -0.349 32.158 32.500 0.011 0.000 0.715 465 K HN 0.351 nan 8.250 nan 0.000 0.439 466 V N 1.853 121.779 119.914 0.020 0.000 2.295 466 V HA -0.236 3.884 4.120 0.000 0.000 0.246 466 V C 2.182 178.309 176.094 0.056 0.000 1.049 466 V CA 1.643 63.964 62.300 0.034 0.000 1.024 466 V CB -0.490 31.341 31.823 0.013 0.000 0.648 466 V HN 0.257 nan 8.190 nan 0.000 0.447 467 I N 0.181 120.768 120.570 0.029 0.000 2.286 467 I HA -0.215 3.956 4.170 0.000 0.000 0.248 467 I C 2.719 178.878 176.117 0.070 0.000 1.115 467 I CA 1.654 62.975 61.300 0.036 0.000 1.392 467 I CB -0.414 37.589 38.000 0.006 0.000 1.065 467 I HN 0.336 nan 8.210 nan 0.000 0.418 468 S N 0.597 116.327 115.700 0.050 0.000 2.338 468 S HA -0.187 4.283 4.470 0.000 0.000 0.218 468 S C 2.028 176.660 174.600 0.053 0.000 1.032 468 S CA 1.345 59.572 58.200 0.044 0.000 0.999 468 S CB -0.164 63.053 63.200 0.028 0.000 0.905 468 S HN 0.346 nan 8.310 nan 0.000 0.439 469 E N 0.100 120.333 120.200 0.054 0.000 2.085 469 E HA -0.207 4.144 4.350 0.000 0.000 0.194 469 E C 1.940 178.572 176.600 0.053 0.000 0.994 469 E CA 1.520 57.946 56.400 0.044 0.000 0.801 469 E CB -0.667 29.058 29.700 0.041 0.000 0.743 469 E HN 0.775 nan 8.360 nan 0.000 0.453 470 H N 1.183 120.255 119.070 0.004 0.000 2.321 470 H HA -0.040 4.516 4.556 0.000 0.000 0.300 470 H C 2.009 177.340 175.328 0.005 0.000 1.087 470 H CA 1.985 58.036 56.048 0.004 0.000 1.319 470 H CB 0.209 29.974 29.762 0.004 0.000 1.379 470 H HN -0.039 nan 8.280 nan 0.000 0.501 471 K N -0.328 120.161 120.400 0.148 0.000 2.152 471 K HA -0.126 4.194 4.320 0.000 0.000 0.206 471 K C 1.762 178.372 176.600 0.017 0.000 1.048 471 K CA 1.299 57.637 56.287 0.085 0.000 0.933 471 K CB 0.099 32.645 32.500 0.077 0.000 0.721 471 K HN 0.387 nan 8.250 nan 0.000 0.447 472 N N 0.450 119.154 118.700 0.006 0.000 2.197 472 N HA -0.038 4.703 4.740 0.000 0.000 0.184 472 N C 1.549 177.037 175.510 -0.037 0.000 1.030 472 N CA 1.128 54.172 53.050 -0.010 0.000 0.851 472 N CB 0.007 38.493 38.487 -0.001 0.000 1.003 472 N HN 0.131 nan 8.380 nan 0.000 0.430 473 R N 0.068 120.532 120.500 -0.060 0.000 2.254 473 R HA 0.289 4.629 4.340 0.000 0.000 0.195 473 R C 0.792 177.004 176.300 -0.146 0.000 0.957 473 R CA 0.486 56.537 56.100 -0.082 0.000 1.024 473 R CB 0.359 30.623 30.300 -0.060 0.000 0.952 473 R HN 0.225 nan 8.270 nan 0.000 0.484 474 G N 0.512 109.151 108.800 -0.268 0.000 2.498 474 G HA2 -0.234 3.727 3.960 0.000 0.000 0.651 474 G HA3 -0.234 3.727 3.960 0.000 0.000 0.651 474 G C 0.201 174.711 174.900 -0.650 0.000 1.284 474 G CA -0.355 44.521 45.100 -0.374 0.000 0.950 474 G HN 0.081 nan 8.290 nan 0.000 0.511 475 L N 0.792 121.797 121.223 -0.363 0.000 2.082 475 L HA -0.076 4.264 4.340 0.000 0.000 0.223 475 L C 2.771 179.631 176.870 -0.016 0.000 1.086 475 L CA 3.879 58.646 54.840 -0.122 0.000 0.793 475 L CB -0.971 41.084 42.059 -0.006 0.000 0.896 475 L HN 1.710 nan 8.230 nan 0.000 0.441 476 G N -0.960 107.804 108.800 -0.059 0.000 2.625 476 G HA2 -0.037 3.923 3.960 0.000 0.000 0.214 476 G HA3 -0.037 3.923 3.960 0.000 0.000 0.214 476 G C 0.738 175.656 174.900 0.030 0.000 1.132 476 G CA 0.293 45.394 45.100 0.001 0.000 0.782 476 G HN 0.438 nan 8.290 nan 0.000 0.538 477 I N 1.565 122.143 120.570 0.014 0.000 2.436 477 I HA 0.455 4.625 4.170 0.000 0.000 0.289 477 I C 1.002 177.245 176.117 0.210 0.000 1.083 477 I CA 0.091 61.451 61.300 0.099 0.000 1.372 477 I CB 1.062 39.099 38.000 0.062 0.000 1.408 477 I HN 0.040 nan 8.210 nan 0.000 0.516 478 G N 6.134 114.996 108.800 0.104 0.000 2.975 478 G HA2 0.734 4.694 3.960 0.000 0.000 0.291 478 G HA3 0.734 4.694 3.960 0.000 0.000 0.291 478 G C -0.914 174.006 174.900 0.034 0.000 1.334 478 G CA -0.783 44.358 45.100 0.067 0.000 0.843 478 G HN 0.373 nan 8.290 nan 0.000 0.548 479 I N 0.708 121.282 120.570 0.007 0.000 2.385 479 I HA 0.278 4.448 4.170 0.000 0.000 0.294 479 I C -0.925 175.181 176.117 -0.020 0.000 0.988 479 I CA -0.494 60.800 61.300 -0.010 0.000 1.265 479 I CB 1.923 39.904 38.000 -0.032 0.000 1.388 479 I HN 0.274 nan 8.210 nan 0.000 0.480 480 D N 5.623 126.014 120.400 -0.014 0.000 2.472 480 D HA 0.137 4.777 4.640 0.000 0.000 0.234 480 D C 0.908 177.167 176.300 -0.067 0.000 1.088 480 D CA -0.536 53.458 54.000 -0.010 0.000 0.882 480 D CB 1.571 42.402 40.800 0.052 0.000 1.037 480 D HN 0.373 nan 8.370 nan 0.000 0.520 481 V N 1.962 121.751 119.914 -0.208 0.000 2.828 481 V HA -0.152 3.968 4.120 0.000 0.000 0.260 481 V C 1.412 177.326 176.094 -0.300 0.000 1.101 481 V CA 1.148 63.268 62.300 -0.300 0.000 1.123 481 V CB -1.112 30.446 31.823 -0.441 0.000 0.704 481 V HN 0.275 nan 8.190 nan 0.000 0.493 482 F N 0.776 120.724 119.950 -0.004 0.000 2.188 482 F HA 0.253 4.780 4.527 0.000 0.000 0.289 482 F C 2.440 178.238 175.800 -0.004 0.000 1.082 482 F CA 1.369 59.366 58.000 -0.005 0.000 1.282 482 F CB -0.700 38.296 39.000 -0.006 0.000 1.060 482 F HN 0.131 nan 8.300 nan 0.000 0.493 483 E N -0.016 120.299 120.200 0.192 0.000 2.347 483 E HA 0.099 4.450 4.350 0.000 0.000 0.196 483 E C 1.491 178.127 176.600 0.059 0.000 1.008 483 E CA 0.784 57.246 56.400 0.104 0.000 0.852 483 E CB -0.439 29.310 29.700 0.082 0.000 0.783 483 E HN 0.346 nan 8.360 nan 0.000 0.505 484 G N 1.148 109.971 108.800 0.038 0.000 2.295 484 G HA2 -0.351 3.610 3.960 0.000 0.000 0.287 484 G HA3 -0.351 3.610 3.960 0.000 0.000 0.287 484 G C -0.187 174.717 174.900 0.008 0.000 1.055 484 G CA 1.044 46.150 45.100 0.009 0.000 0.922 484 G HN 0.400 nan 8.290 nan 0.000 0.503 485 K N -2.412 117.994 120.400 0.011 0.000 2.658 485 K HA 0.652 4.973 4.320 0.000 0.000 0.293 485 K C -3.436 173.173 176.600 0.015 0.000 1.026 485 K CA -2.123 54.171 56.287 0.012 0.000 0.871 485 K CB 0.991 33.501 32.500 0.017 0.000 1.524 485 K HN -0.067 nan 8.250 nan 0.000 0.400 486 P HA 0.220 nan 4.420 nan 0.000 0.268 486 P C -1.233 176.083 177.300 0.027 0.000 1.208 486 P CA -0.067 63.048 63.100 0.025 0.000 0.777 486 P CB 0.889 32.608 31.700 0.030 0.000 0.875 487 A N 0.995 123.834 122.820 0.032 0.000 2.601 487 A HA 0.407 4.727 4.320 0.000 0.000 0.291 487 A C -1.436 176.166 177.584 0.029 0.000 1.075 487 A CA -0.499 51.555 52.037 0.029 0.000 0.671 487 A CB 0.902 19.923 19.000 0.035 0.000 1.277 487 A HN 0.438 nan 8.150 nan 0.000 0.417 488 D N 2.046 122.459 120.400 0.021 0.000 2.352 488 D HA 0.237 4.877 4.640 0.000 0.000 0.245 488 D C 1.074 177.388 176.300 0.023 0.000 1.224 488 D CA -0.384 53.626 54.000 0.016 0.000 0.879 488 D CB 0.549 41.352 40.800 0.005 0.000 1.057 488 D HN 0.373 nan 8.370 nan 0.000 0.491 489 M N 3.313 122.931 119.600 0.029 0.000 2.108 489 M HA -0.179 4.302 4.480 0.000 0.000 0.261 489 M C 1.714 178.029 176.300 0.026 0.000 1.066 489 M CA 0.761 56.081 55.300 0.032 0.000 1.107 489 M CB -0.646 31.976 32.600 0.035 0.000 1.356 489 M HN 0.391 nan 8.290 nan 0.000 0.406 490 L N 0.579 121.814 121.223 0.020 0.000 1.989 490 L HA -0.188 4.153 4.340 0.000 0.000 0.211 490 L C 2.390 179.268 176.870 0.013 0.000 1.071 490 L CA 1.867 56.715 54.840 0.014 0.000 0.749 490 L CB -1.198 40.865 42.059 0.008 0.000 0.890 490 L HN 0.381 nan 8.230 nan 0.000 0.431 491 E N -0.800 119.407 120.200 0.012 0.000 2.110 491 E HA -0.186 4.165 4.350 0.000 0.000 0.193 491 E C 1.863 178.472 176.600 0.015 0.000 0.988 491 E CA 0.734 57.140 56.400 0.011 0.000 0.804 491 E CB -0.007 29.698 29.700 0.008 0.000 0.745 491 E HN 0.363 nan 8.360 nan 0.000 0.458 492 K N -0.484 119.929 120.400 0.022 0.000 2.439 492 K HA -0.008 4.313 4.320 0.000 0.000 0.197 492 K C 1.298 177.914 176.600 0.027 0.000 1.041 492 K CA 0.850 57.154 56.287 0.028 0.000 0.970 492 K CB 0.359 32.885 32.500 0.044 0.000 0.773 492 K HN 0.305 nan 8.250 nan 0.000 0.479 493 G N 1.914 110.728 108.800 0.023 0.000 2.143 493 G HA2 -0.251 3.710 3.960 0.000 0.000 0.249 493 G HA3 -0.251 3.710 3.960 0.000 0.000 0.249 493 G C 0.134 175.050 174.900 0.027 0.000 0.981 493 G CA -0.068 45.045 45.100 0.021 0.000 0.665 493 G HN 0.313 nan 8.290 nan 0.000 0.528 494 I N 2.051 122.641 120.570 0.033 0.000 2.256 494 I HA 0.443 4.613 4.170 0.000 0.000 0.294 494 I C 0.946 177.080 176.117 0.027 0.000 1.127 494 I CA -0.422 60.900 61.300 0.036 0.000 1.247 494 I CB -0.161 37.867 38.000 0.046 0.000 1.460 494 I HN 0.332 nan 8.210 nan 0.000 0.511 495 I N 3.074 123.658 120.570 0.023 0.000 3.145 495 I HA 0.781 4.951 4.170 0.000 0.000 0.313 495 I C -0.806 175.320 176.117 0.016 0.000 1.122 495 I CA -0.754 60.557 61.300 0.018 0.000 0.987 495 I CB 2.395 40.405 38.000 0.016 0.000 1.236 495 I HN 0.426 nan 8.210 nan 0.000 0.453 496 E N 1.248 121.455 120.200 0.013 0.000 2.412 496 E HA 0.562 4.912 4.350 0.000 0.000 0.279 496 E C -3.129 173.477 176.600 0.010 0.000 0.984 496 E CA -2.202 54.205 56.400 0.011 0.000 0.788 496 E CB 1.968 31.673 29.700 0.009 0.000 1.277 496 E HN 0.263 nan 8.360 nan 0.000 0.455 497 P HA -0.070 nan 4.420 nan 0.000 0.267 497 P C 0.708 178.014 177.300 0.009 0.000 1.200 497 P CA -0.365 62.740 63.100 0.009 0.000 0.772 497 P CB 0.533 32.239 31.700 0.008 0.000 0.855 498 L N 3.797 125.026 121.223 0.010 0.000 2.201 498 L HA -0.100 4.240 4.340 0.000 0.000 0.212 498 L C 1.908 178.783 176.870 0.010 0.000 1.105 498 L CA 1.792 56.638 54.840 0.010 0.000 0.775 498 L CB -0.592 41.473 42.059 0.011 0.000 0.913 498 L HN 0.433 nan 8.230 nan 0.000 0.440 499 R N -0.607 119.899 120.500 0.010 0.000 2.189 499 R HA -0.102 4.238 4.340 0.000 0.000 0.223 499 R C 2.091 178.396 176.300 0.009 0.000 1.092 499 R CA 1.133 57.239 56.100 0.011 0.000 0.989 499 R CB 0.001 30.308 30.300 0.012 0.000 0.876 499 R HN 0.321 nan 8.270 nan 0.000 0.457 500 V N 1.319 121.238 119.914 0.008 0.000 2.261 500 V HA -0.256 3.864 4.120 0.000 0.000 0.246 500 V C 2.342 178.439 176.094 0.004 0.000 1.047 500 V CA 1.719 64.023 62.300 0.006 0.000 1.015 500 V CB -0.337 31.489 31.823 0.004 0.000 0.642 500 V HN 0.256 nan 8.190 nan 0.000 0.446 501 K N 0.139 120.542 120.400 0.005 0.000 2.062 501 K HA -0.094 4.226 4.320 0.000 0.000 0.205 501 K C 2.154 178.760 176.600 0.010 0.000 1.051 501 K CA 1.206 57.496 56.287 0.005 0.000 0.941 501 K CB -0.369 32.135 32.500 0.006 0.000 0.719 501 K HN 0.432 nan 8.250 nan 0.000 0.440 502 K N 0.704 121.110 120.400 0.011 0.000 2.032 502 K HA -0.230 4.090 4.320 0.000 0.000 0.209 502 K C 2.274 178.884 176.600 0.016 0.000 1.048 502 K CA 1.659 57.954 56.287 0.013 0.000 0.927 502 K CB -0.071 32.435 32.500 0.010 0.000 0.712 502 K HN 0.001 nan 8.250 nan 0.000 0.441 503 Q N 0.633 120.441 119.800 0.013 0.000 2.119 503 Q HA -0.048 4.292 4.340 0.000 0.000 0.201 503 Q C 1.833 177.840 176.000 0.013 0.000 0.972 503 Q CA 1.702 57.513 55.803 0.014 0.000 0.847 503 Q CB -0.231 28.513 28.738 0.011 0.000 0.903 503 Q HN 0.308 nan 8.270 nan 0.000 0.433 504 A N 0.429 123.254 122.820 0.007 0.000 1.883 504 A HA -0.181 4.139 4.320 0.000 0.000 0.217 504 A C 2.100 179.686 177.584 0.003 0.000 1.186 504 A CA 1.721 53.758 52.037 -0.000 0.000 0.624 504 A CB -0.851 18.144 19.000 -0.009 0.000 0.822 504 A HN 0.485 nan 8.150 nan 0.000 0.444 505 I N -0.844 119.736 120.570 0.018 0.000 2.315 505 I HA -0.247 3.923 4.170 0.000 0.000 0.248 505 I C 2.442 178.598 176.117 0.065 0.000 1.117 505 I CA 1.471 62.799 61.300 0.047 0.000 1.404 505 I CB -0.341 37.709 38.000 0.083 0.000 1.071 505 I HN 0.307 nan 8.210 nan 0.000 0.419 506 K N 0.543 120.971 120.400 0.047 0.000 2.025 506 K HA -0.084 4.236 4.320 0.000 0.000 0.207 506 K C 2.355 178.981 176.600 0.044 0.000 1.049 506 K CA 1.556 57.871 56.287 0.048 0.000 0.933 506 K CB -0.121 32.398 32.500 0.033 0.000 0.714 506 K HN 0.135 nan 8.250 nan 0.000 0.438 507 S N 0.730 116.448 115.700 0.029 0.000 2.387 507 S HA -0.071 4.399 4.470 0.000 0.000 0.226 507 S C 2.064 176.677 174.600 0.022 0.000 1.026 507 S CA 1.009 59.224 58.200 0.024 0.000 0.972 507 S CB -0.111 63.098 63.200 0.015 0.000 0.814 507 S HN 0.403 nan 8.310 nan 0.000 0.477 508 A N 2.088 124.914 122.820 0.010 0.000 1.858 508 A HA -0.131 4.189 4.320 0.000 0.000 0.216 508 A C 2.405 179.996 177.584 0.012 0.000 1.190 508 A CA 2.197 54.227 52.037 -0.012 0.000 0.617 508 A CB -1.222 17.744 19.000 -0.056 0.000 0.827 508 A HN 0.619 nan 8.150 nan 0.000 0.443 509 S N 0.066 115.796 115.700 0.050 0.000 2.356 509 S HA -0.209 4.261 4.470 0.000 0.000 0.223 509 S C 1.696 176.379 174.600 0.139 0.000 1.032 509 S CA 1.535 59.815 58.200 0.134 0.000 1.005 509 S CB -0.665 62.688 63.200 0.256 0.000 0.867 509 S HN 0.653 nan 8.310 nan 0.000 0.449 510 E N 1.638 121.898 120.200 0.099 0.000 2.150 510 E HA 0.004 4.354 4.350 0.000 0.000 0.193 510 E C 2.384 179.029 176.600 0.075 0.000 0.985 510 E CA 0.897 57.349 56.400 0.086 0.000 0.814 510 E CB -0.363 29.374 29.700 0.062 0.000 0.752 510 E HN 0.747 nan 8.360 nan 0.000 0.466 511 A N 1.565 124.421 122.820 0.061 0.000 1.897 511 A HA 0.012 4.332 4.320 0.000 0.000 0.215 511 A C 2.394 180.015 177.584 0.061 0.000 1.181 511 A CA 1.349 53.415 52.037 0.049 0.000 0.620 511 A CB -0.453 18.566 19.000 0.032 0.000 0.821 511 A HN 0.270 nan 8.150 nan 0.000 0.443 512 A N 0.229 123.098 122.820 0.081 0.000 1.858 512 A HA -0.102 4.219 4.320 0.000 0.000 0.216 512 A C 2.111 179.774 177.584 0.131 0.000 1.190 512 A CA 1.556 53.660 52.037 0.112 0.000 0.617 512 A CB -0.693 18.401 19.000 0.156 0.000 0.827 512 A HN 0.476 nan 8.150 nan 0.000 0.443 513 I N -0.763 119.906 120.570 0.165 0.000 2.151 513 I HA -0.350 3.820 4.170 0.000 0.000 0.243 513 I C 2.751 178.912 176.117 0.074 0.000 1.080 513 I CA 2.146 63.526 61.300 0.133 0.000 1.339 513 I CB -0.306 37.783 38.000 0.147 0.000 1.039 513 I HN 0.553 nan 8.210 nan 0.000 0.409 514 M N 0.909 120.549 119.600 0.067 0.000 2.080 514 M HA -0.254 4.226 4.480 0.000 0.000 0.260 514 M C 2.306 178.628 176.300 0.037 0.000 1.068 514 M CA 2.104 57.432 55.300 0.047 0.000 1.109 514 M CB -0.181 32.444 32.600 0.043 0.000 1.342 514 M HN 0.114 nan 8.290 nan 0.000 0.405 515 I N 0.217 120.811 120.570 0.038 0.000 2.286 515 I HA -0.275 3.895 4.170 0.000 0.000 0.248 515 I C 1.966 178.092 176.117 0.016 0.000 1.115 515 I CA 0.586 61.903 61.300 0.029 0.000 1.392 515 I CB -0.429 37.589 38.000 0.029 0.000 1.065 515 I HN 0.344 nan 8.210 nan 0.000 0.418 516 L N 0.636 121.868 121.223 0.014 0.000 2.275 516 L HA -0.112 4.229 4.340 0.000 0.000 0.215 516 L C 2.303 179.161 176.870 -0.020 0.000 1.119 516 L CA 1.628 56.459 54.840 -0.016 0.000 0.790 516 L CB -0.969 41.067 42.059 -0.039 0.000 0.919 516 L HN 0.225 nan 8.230 nan 0.000 0.443 517 R N -1.164 119.337 120.500 0.002 0.000 2.297 517 R HA 0.121 4.462 4.340 0.000 0.000 0.197 517 R C 0.038 176.342 176.300 0.006 0.000 0.943 517 R CA -0.166 55.938 56.100 0.006 0.000 1.038 517 R CB 0.372 30.686 30.300 0.024 0.000 0.957 517 R HN 0.101 nan 8.270 nan 0.000 0.484 518 I N 3.046 123.620 120.570 0.007 0.000 2.396 518 I HA -0.026 4.144 4.170 0.000 0.000 0.289 518 I C 0.642 176.763 176.117 0.006 0.000 1.056 518 I CA 0.042 61.350 61.300 0.012 0.000 1.365 518 I CB 0.948 38.960 38.000 0.019 0.000 1.407 518 I HN 0.156 nan 8.210 nan 0.000 0.509 519 D N 3.285 123.692 120.400 0.011 0.000 2.540 519 D HA 0.121 4.761 4.640 0.000 0.000 0.229 519 D C -0.186 176.132 176.300 0.029 0.000 1.250 519 D CA -0.090 53.916 54.000 0.010 0.000 0.817 519 D CB 0.615 41.411 40.800 -0.006 0.000 1.060 519 D HN 0.361 nan 8.370 nan 0.000 0.508 520 D N 0.153 120.576 120.400 0.038 0.000 2.891 520 D HA 0.292 4.933 4.640 0.000 0.000 0.224 520 D C -1.516 174.821 176.300 0.062 0.000 1.321 520 D CA -0.499 53.532 54.000 0.051 0.000 0.929 520 D CB 2.370 43.191 40.800 0.035 0.000 1.551 520 D HN -0.191 nan 8.370 nan 0.000 0.574 521 V N 5.026 125.001 119.914 0.102 0.000 2.407 521 V HA 0.519 4.639 4.120 0.000 0.000 0.291 521 V C 0.090 176.256 176.094 0.119 0.000 1.018 521 V CA -0.583 61.783 62.300 0.110 0.000 0.842 521 V CB 1.466 33.374 31.823 0.143 0.000 0.996 521 V HN 0.458 nan 8.190 nan 0.000 0.426 522 I N 4.488 125.096 120.570 0.063 0.000 2.411 522 I HA 0.733 4.903 4.170 0.000 0.000 0.284 522 I C 0.222 176.357 176.117 0.030 0.000 1.012 522 I CA -0.438 60.886 61.300 0.041 0.000 1.119 522 I CB 1.713 39.724 38.000 0.019 0.000 1.261 522 I HN 0.644 nan 8.210 nan 0.000 0.448 523 A N 4.899 127.741 122.820 0.037 0.000 2.318 523 A HA 0.898 5.218 4.320 0.000 0.000 0.324 523 A C 0.136 177.727 177.584 0.011 0.000 1.170 523 A CA -0.455 51.594 52.037 0.020 0.000 0.810 523 A CB 1.185 20.201 19.000 0.028 0.000 1.198 523 A HN 0.767 nan 8.150 nan 0.000 0.484 524 A N 1.878 124.700 122.820 0.003 0.000 2.292 524 A HA 0.517 4.837 4.320 0.000 0.000 0.265 524 A C 0.531 178.116 177.584 0.001 0.000 1.133 524 A CA -0.238 51.799 52.037 0.000 0.000 0.807 524 A CB 0.180 19.180 19.000 -0.001 0.000 1.102 524 A HN 0.819 nan 8.150 nan 0.000 0.502 525 K N 0.355 120.755 120.400 -0.000 0.000 2.276 525 K HA 0.492 4.812 4.320 0.000 0.000 0.285 525 K C 0.320 176.921 176.600 0.001 0.000 1.062 525 K CA -0.124 56.164 56.287 0.001 0.000 0.918 525 K CB 0.699 33.198 32.500 -0.001 0.000 1.055 525 K HN 0.789 nan 8.250 nan 0.000 0.477 526 A N 0.000 122.821 122.820 0.002 0.000 2.254 526 A HA 0.000 4.320 4.320 0.000 0.000 0.244 526 A CA 0.000 52.038 52.037 0.001 0.000 0.836 526 A CB 0.000 19.001 19.000 0.002 0.000 0.831 526 A HN 0.000 nan 8.150 nan 0.000 0.486