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 1jsr_1_D DATA FIRST_RESID 4 DATA SEQUENCE LPNIVILATG GTIAGSAATG TQTTGYKAGA LGVDTLINAV PEVKKLANVK DATA SEQUENCE GEQFSNMASE NMTGDVVLKL SQRVNELLAR DDVDGVVITH GTDTVEESAY DATA SEQUENCE FLHLTVKSDK PVVFVAAMRP ATAISADGPM NLLEAVRVAG DKQSRGRGVM DATA SEQUENCE VVINDRIGSA RYITKTNAST LDTFRANEEG YLGVIIGNRI YYQNRIDKLH DATA SEQUENCE TTRSVFDVRG LTSLPKVDIL YGYQDDPEYL YDAAIQHGVK GIVYAGMGAG DATA SEQUENCE SVSVRGIAGM RKALEKGVVV MRSTRTGNGI VPPDEELPGL VSDSLNPAHA DATA SEQUENCE RILLMLALTR TSDPKVIQEY FHTY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.868 176.870 -0.003 0.000 1.165 4 L CA 0.000 54.838 54.840 -0.003 0.000 0.813 4 L CB 0.000 42.057 42.059 -0.004 0.000 0.961 5 P HA 0.150 nan 4.420 nan 0.000 0.272 5 P C -1.338 175.960 177.300 -0.004 0.000 1.223 5 P CA -0.306 62.793 63.100 -0.002 0.000 0.784 5 P CB 0.483 32.182 31.700 -0.001 0.000 0.923 6 N N 1.624 120.321 118.700 -0.004 0.000 2.439 6 N HA 0.322 5.004 4.740 -0.095 0.000 0.249 6 N C -0.459 175.046 175.510 -0.008 0.000 1.003 6 N CA -0.541 52.505 53.050 -0.005 0.000 0.942 6 N CB 0.605 39.090 38.487 -0.005 0.000 1.115 6 N HN 0.273 nan 8.380 nan 0.000 0.505 7 I N 2.513 123.077 120.570 -0.010 0.000 2.433 7 I HA 0.344 4.457 4.170 -0.095 0.000 0.292 7 I C -0.098 176.009 176.117 -0.018 0.000 1.001 7 I CA -0.870 60.421 61.300 -0.015 0.000 1.119 7 I CB 1.704 39.695 38.000 -0.015 0.000 1.289 7 I HN 0.162 nan 8.210 nan 0.000 0.438 8 V N 6.927 126.827 119.914 -0.024 0.000 2.427 8 V HA 0.420 4.483 4.120 -0.095 0.000 0.286 8 V C 0.304 176.375 176.094 -0.038 0.000 1.034 8 V CA -0.525 61.760 62.300 -0.025 0.000 0.893 8 V CB 2.048 33.857 31.823 -0.024 0.000 0.982 8 V HN 0.422 nan 8.190 nan 0.000 0.452 9 I N 5.784 126.336 120.570 -0.030 0.000 2.337 9 I HA 0.271 4.383 4.170 -0.095 0.000 0.285 9 I C -0.571 175.527 176.117 -0.032 0.000 1.041 9 I CA -0.474 60.804 61.300 -0.038 0.000 1.199 9 I CB 1.282 39.268 38.000 -0.023 0.000 1.370 9 I HN 0.384 nan 8.210 nan 0.000 0.470 10 L N 7.296 128.483 121.223 -0.060 0.000 2.268 10 L HA 0.545 4.828 4.340 -0.095 0.000 0.289 10 L C 0.395 177.248 176.870 -0.029 0.000 1.064 10 L CA -0.026 54.789 54.840 -0.042 0.000 0.824 10 L CB 0.692 42.688 42.059 -0.105 0.000 1.202 10 L HN 0.619 nan 8.230 nan 0.000 0.433 11 A N 2.867 125.708 122.820 0.034 0.000 2.331 11 A HA 0.550 4.813 4.320 -0.095 0.000 0.283 11 A C 0.911 178.565 177.584 0.116 0.000 1.142 11 A CA 0.261 52.329 52.037 0.052 0.000 0.812 11 A CB 0.387 19.413 19.000 0.044 0.000 1.074 11 A HN 0.860 nan 8.150 nan 0.000 0.497 12 T N -0.913 113.699 114.554 0.097 0.000 2.975 12 T HA 0.539 4.832 4.350 -0.095 0.000 0.261 12 T C 0.924 175.650 174.700 0.043 0.000 0.984 12 T CA 1.126 63.307 62.100 0.136 0.000 0.911 12 T CB -0.092 68.839 68.868 0.106 0.000 1.127 12 T HN 2.429 nan 8.240 nan 0.000 0.514 13 G N 0.200 109.016 108.800 0.026 0.000 2.250 13 G HA2 0.446 4.348 3.960 -0.095 0.000 0.196 13 G HA3 0.446 4.348 3.960 -0.095 0.000 0.196 13 G C 0.227 175.141 174.900 0.024 0.000 1.308 13 G CA 0.067 45.175 45.100 0.014 0.000 1.207 13 G HN 1.845 nan 8.290 nan 0.000 0.505 14 G N -2.676 106.143 108.800 0.031 0.000 2.757 14 G HA2 0.250 4.153 3.960 -0.095 0.000 0.638 14 G HA3 0.250 4.153 3.960 -0.095 0.000 0.638 14 G C 0.815 175.784 174.900 0.117 0.000 1.344 14 G CA 0.697 45.846 45.100 0.082 0.000 0.855 14 G HN 1.839 nan 8.290 nan 0.000 0.537 15 T N 0.241 114.891 114.554 0.160 0.000 2.962 15 T HA -0.038 4.254 4.350 -0.095 0.000 0.270 15 T C 2.393 177.076 174.700 -0.028 0.000 1.088 15 T CA 1.471 63.633 62.100 0.104 0.000 1.127 15 T CB -0.137 68.820 68.868 0.149 0.000 0.883 15 T HN 0.608 nan 8.240 nan 0.000 0.493 16 I N 0.597 121.180 120.570 0.023 0.000 2.756 16 I HA -0.025 4.088 4.170 -0.095 0.000 0.262 16 I C 1.703 177.815 176.117 -0.008 0.000 1.225 16 I CA 0.670 61.971 61.300 0.002 0.000 1.472 16 I CB -0.085 37.933 38.000 0.029 0.000 1.094 16 I HN 0.163 nan 8.210 nan 0.000 0.454 17 A N 0.155 122.979 122.820 0.007 0.000 2.564 17 A HA 0.504 4.767 4.320 -0.095 0.000 0.279 17 A C 0.853 178.442 177.584 0.010 0.000 1.232 17 A CA 0.044 52.085 52.037 0.008 0.000 0.950 17 A CB -0.476 18.538 19.000 0.023 0.000 1.138 17 A HN 0.374 nan 8.150 nan 0.000 0.526 18 G N -0.543 108.245 108.800 -0.019 0.000 2.507 18 G HA2 0.470 4.373 3.960 -0.095 0.000 0.271 18 G HA3 0.470 4.373 3.960 -0.095 0.000 0.271 18 G C -0.219 174.652 174.900 -0.048 0.000 1.189 18 G CA 0.252 45.348 45.100 -0.006 0.000 0.859 18 G HN 0.475 nan 8.290 nan 0.000 0.542 19 S N -1.069 114.647 115.700 0.027 0.000 2.541 19 S HA 0.797 5.210 4.470 -0.095 0.000 0.271 19 S C -0.509 174.133 174.600 0.071 0.000 1.133 19 S CA 0.102 58.311 58.200 0.016 0.000 0.876 19 S CB 1.583 64.796 63.200 0.021 0.000 1.105 19 S HN 1.715 nan 8.310 nan 0.000 0.470 20 A N 1.807 124.655 122.820 0.047 0.000 2.566 20 A HA 0.872 5.135 4.320 -0.095 0.000 0.292 20 A C 0.744 178.351 177.584 0.038 0.000 1.112 20 A CA -0.098 51.981 52.037 0.071 0.000 0.707 20 A CB 0.687 19.749 19.000 0.102 0.000 1.302 20 A HN 1.528 nan 8.150 nan 0.000 0.409 21 A N 0.059 122.901 122.820 0.037 0.000 2.019 21 A HA 0.313 4.576 4.320 -0.095 0.000 0.219 21 A C 1.275 178.870 177.584 0.018 0.000 1.164 21 A CA 2.291 54.342 52.037 0.023 0.000 0.644 21 A CB -0.705 18.308 19.000 0.022 0.000 0.805 21 A HN 1.890 nan 8.150 nan 0.000 0.449 22 T N -6.048 108.518 114.554 0.021 0.000 2.906 22 T HA 0.556 4.848 4.350 -0.095 0.000 0.295 22 T C 0.947 175.654 174.700 0.012 0.000 1.075 22 T CA 0.018 62.127 62.100 0.015 0.000 1.005 22 T CB 1.500 70.378 68.868 0.016 0.000 1.136 22 T HN 0.305 nan 8.240 nan 0.000 0.498 23 G N -0.036 108.767 108.800 0.006 0.000 2.650 23 G HA2 0.055 3.958 3.960 -0.095 0.000 0.214 23 G HA3 0.055 3.958 3.960 -0.095 0.000 0.214 23 G C 1.050 175.953 174.900 0.004 0.000 1.136 23 G CA 0.595 45.695 45.100 -0.000 0.000 0.789 23 G HN 0.759 nan 8.290 nan 0.000 0.536 24 T N -0.262 114.300 114.554 0.012 0.000 3.067 24 T HA 0.092 4.385 4.350 -0.095 0.000 0.257 24 T C 1.138 175.856 174.700 0.029 0.000 1.105 24 T CA 0.066 62.176 62.100 0.017 0.000 1.104 24 T CB 0.133 69.010 68.868 0.015 0.000 0.925 24 T HN 0.340 nan 8.240 nan 0.000 0.498 25 Q N 2.515 122.339 119.800 0.039 0.000 2.344 25 Q HA 0.131 4.414 4.340 -0.095 0.000 0.253 25 Q C 0.529 176.590 176.000 0.100 0.000 1.050 25 Q CA -0.016 55.829 55.803 0.070 0.000 0.912 25 Q CB 0.410 29.195 28.738 0.078 0.000 1.258 25 Q HN 0.337 nan 8.270 nan 0.000 0.443 26 T N -0.939 113.687 114.554 0.120 0.000 3.044 26 T HA 0.151 4.443 4.350 -0.095 0.000 0.260 26 T C 0.366 175.267 174.700 0.335 0.000 1.019 26 T CA 0.166 62.358 62.100 0.153 0.000 0.921 26 T CB 0.279 69.195 68.868 0.079 0.000 1.053 26 T HN 0.549 nan 8.240 nan 0.000 0.533 27 T N -2.745 111.974 114.554 0.275 0.000 2.896 27 T HA 0.605 4.898 4.350 -0.095 0.000 0.297 27 T C 0.962 175.656 174.700 -0.009 0.000 1.108 27 T CA -0.103 62.076 62.100 0.132 0.000 1.004 27 T CB 1.278 70.174 68.868 0.046 0.000 1.159 27 T HN 0.768 nan 8.240 nan 0.000 0.499 28 G N 1.064 109.712 108.800 -0.254 0.000 2.203 28 G HA2 -0.253 3.649 3.960 -0.095 0.000 0.263 28 G HA3 -0.253 3.649 3.960 -0.095 0.000 0.263 28 G C -0.018 174.759 174.900 -0.205 0.000 1.012 28 G CA 0.863 45.825 45.100 -0.230 0.000 0.749 28 G HN 1.331 nan 8.290 nan 0.000 0.512 29 Y N -1.591 118.713 120.300 0.006 0.000 2.282 29 Y HA 0.769 5.260 4.550 -0.097 0.000 0.335 29 Y C 0.708 176.611 175.900 0.006 0.000 1.335 29 Y CA -1.368 56.735 58.100 0.006 0.000 1.529 29 Y CB 0.602 39.067 38.460 0.009 0.000 1.429 29 Y HN 0.036 nan 8.280 nan 0.000 0.563 30 K N 1.356 121.909 120.400 0.255 0.000 2.264 30 K HA 0.582 4.845 4.320 -0.095 0.000 0.277 30 K C -0.747 176.000 176.600 0.245 0.000 1.067 30 K CA -0.299 56.082 56.287 0.156 0.000 0.900 30 K CB 0.211 32.767 32.500 0.093 0.000 1.124 30 K HN 0.853 nan 8.250 nan 0.000 0.469 31 A N 2.879 125.826 122.820 0.211 0.000 2.304 31 A HA 0.541 4.804 4.320 -0.095 0.000 0.271 31 A C 0.834 178.479 177.584 0.101 0.000 1.091 31 A CA -0.025 52.138 52.037 0.210 0.000 0.812 31 A CB -0.126 18.990 19.000 0.193 0.000 1.056 31 A HN 1.229 nan 8.150 nan 0.000 0.489 32 G N -0.729 108.118 108.800 0.078 0.000 2.323 32 G HA2 0.068 3.971 3.960 -0.095 0.000 0.292 32 G HA3 0.068 3.971 3.960 -0.095 0.000 0.292 32 G C 0.733 175.655 174.900 0.036 0.000 1.040 32 G CA 0.866 45.992 45.100 0.044 0.000 0.942 32 G HN 1.897 nan 8.290 nan 0.000 0.506 33 A N -1.148 121.697 122.820 0.041 0.000 2.063 33 A HA 0.663 4.926 4.320 -0.095 0.000 0.211 33 A C 1.198 178.794 177.584 0.019 0.000 1.177 33 A CA 0.660 52.716 52.037 0.031 0.000 0.759 33 A CB 0.306 19.331 19.000 0.041 0.000 0.857 33 A HN 0.627 nan 8.150 nan 0.000 0.468 34 L N -0.043 121.190 121.223 0.017 0.000 2.334 34 L HA 0.584 4.867 4.340 -0.095 0.000 0.275 34 L C 0.858 177.734 176.870 0.010 0.000 1.036 34 L CA -0.851 53.995 54.840 0.010 0.000 0.807 34 L CB 1.376 43.437 42.059 0.004 0.000 1.231 34 L HN 0.240 nan 8.230 nan 0.000 0.438 35 G N 0.187 108.991 108.800 0.007 0.000 2.539 35 G HA2 0.286 4.189 3.960 -0.095 0.000 0.258 35 G HA3 0.286 4.189 3.960 -0.095 0.000 0.258 35 G C 0.841 175.746 174.900 0.008 0.000 1.202 35 G CA -0.453 44.651 45.100 0.008 0.000 0.851 35 G HN 0.501 nan 8.290 nan 0.000 0.556 36 V N 0.771 120.692 119.914 0.011 0.000 2.392 36 V HA -0.171 3.891 4.120 -0.095 0.000 0.249 36 V C 2.263 178.360 176.094 0.005 0.000 1.059 36 V CA 2.862 65.168 62.300 0.010 0.000 1.051 36 V CB -0.574 31.258 31.823 0.014 0.000 0.658 36 V HN 0.747 nan 8.190 nan 0.000 0.455 37 D N -0.760 119.643 120.400 0.004 0.000 2.219 37 D HA -0.106 4.476 4.640 -0.095 0.000 0.205 37 D C 2.190 178.490 176.300 -0.000 0.000 0.970 37 D CA 1.564 55.564 54.000 0.001 0.000 0.851 37 D CB -0.164 40.637 40.800 0.001 0.000 0.943 37 D HN 0.460 nan 8.370 nan 0.000 0.488 38 T N 0.212 114.766 114.554 0.000 0.000 2.857 38 T HA -0.047 4.245 4.350 -0.095 0.000 0.266 38 T C 1.702 176.401 174.700 -0.003 0.000 1.048 38 T CA 0.449 62.549 62.100 -0.002 0.000 1.139 38 T CB -0.041 68.826 68.868 -0.001 0.000 0.874 38 T HN 0.019 nan 8.240 nan 0.000 0.455 39 L N 0.669 121.890 121.223 -0.002 0.000 2.056 39 L HA 0.090 4.373 4.340 -0.095 0.000 0.207 39 L C 2.239 179.106 176.870 -0.005 0.000 1.078 39 L CA 1.377 56.215 54.840 -0.004 0.000 0.749 39 L CB -0.670 41.389 42.059 -0.001 0.000 0.901 39 L HN 0.288 nan 8.230 nan 0.000 0.433 40 I N -0.516 120.052 120.570 -0.004 0.000 2.252 40 I HA -0.256 3.857 4.170 -0.095 0.000 0.245 40 I C 1.845 177.959 176.117 -0.005 0.000 1.102 40 I CA 0.921 62.218 61.300 -0.005 0.000 1.385 40 I CB -0.391 37.606 38.000 -0.004 0.000 1.064 40 I HN 0.328 nan 8.210 nan 0.000 0.414 41 N N 1.121 119.818 118.700 -0.004 0.000 2.453 41 N HA -0.056 4.627 4.740 -0.095 0.000 0.183 41 N C 1.704 177.211 175.510 -0.005 0.000 1.041 41 N CA 1.222 54.269 53.050 -0.004 0.000 0.900 41 N CB -0.110 38.375 38.487 -0.004 0.000 0.961 41 N HN 0.344 nan 8.380 nan 0.000 0.443 42 A N -0.204 122.612 122.820 -0.006 0.000 2.123 42 A HA 0.095 4.358 4.320 -0.095 0.000 0.214 42 A C 1.168 178.747 177.584 -0.008 0.000 1.152 42 A CA 0.404 52.436 52.037 -0.007 0.000 0.728 42 A CB 0.383 19.377 19.000 -0.009 0.000 0.814 42 A HN 0.087 nan 8.150 nan 0.000 0.464 43 V N 1.479 121.389 119.914 -0.007 0.000 2.468 43 V HA 0.248 4.311 4.120 -0.095 0.000 0.256 43 V C -2.101 173.989 176.094 -0.007 0.000 0.998 43 V CA -1.223 61.072 62.300 -0.007 0.000 1.114 43 V CB 1.414 33.232 31.823 -0.008 0.000 1.378 43 V HN 0.258 nan 8.190 nan 0.000 0.573 44 P HA -0.154 nan 4.420 nan 0.000 0.223 44 P C 1.004 178.301 177.300 -0.006 0.000 1.144 44 P CA 1.075 64.172 63.100 -0.005 0.000 0.783 44 P CB 0.547 32.244 31.700 -0.005 0.000 0.771 45 E N 0.217 120.413 120.200 -0.006 0.000 2.267 45 E HA -0.131 4.162 4.350 -0.095 0.000 0.197 45 E C 2.035 178.630 176.600 -0.007 0.000 0.998 45 E CA 1.175 57.572 56.400 -0.006 0.000 0.830 45 E CB -1.183 28.513 29.700 -0.007 0.000 0.751 45 E HN 0.263 nan 8.360 nan 0.000 0.491 46 V N -0.626 119.284 119.914 -0.007 0.000 2.490 46 V HA -0.257 3.805 4.120 -0.095 0.000 0.250 46 V C 1.643 177.733 176.094 -0.007 0.000 1.061 46 V CA 1.649 63.945 62.300 -0.008 0.000 1.064 46 V CB -0.429 31.389 31.823 -0.009 0.000 0.670 46 V HN 0.112 nan 8.190 nan 0.000 0.461 47 K N 0.409 120.805 120.400 -0.006 0.000 2.442 47 K HA -0.013 4.250 4.320 -0.095 0.000 0.198 47 K C 1.936 178.533 176.600 -0.005 0.000 1.042 47 K CA 1.001 57.285 56.287 -0.006 0.000 0.958 47 K CB -0.161 32.336 32.500 -0.005 0.000 0.766 47 K HN 0.530 nan 8.250 nan 0.000 0.474 48 K N 0.295 120.691 120.400 -0.006 0.000 2.393 48 K HA 0.118 4.380 4.320 -0.095 0.000 0.193 48 K C 1.476 178.072 176.600 -0.006 0.000 1.026 48 K CA 0.263 56.547 56.287 -0.006 0.000 1.064 48 K CB 0.402 32.899 32.500 -0.006 0.000 0.833 48 K HN 0.098 nan 8.250 nan 0.000 0.521 49 L N -0.253 120.966 121.223 -0.007 0.000 2.515 49 L HA 0.261 4.543 4.340 -0.095 0.000 0.223 49 L C 0.560 177.426 176.870 -0.006 0.000 1.079 49 L CA -0.216 54.619 54.840 -0.008 0.000 0.857 49 L CB 0.542 42.596 42.059 -0.009 0.000 1.050 49 L HN -0.016 nan 8.230 nan 0.000 0.476 50 A N -0.437 122.379 122.820 -0.006 0.000 2.544 50 A HA 0.398 4.661 4.320 -0.095 0.000 0.291 50 A C -1.481 176.100 177.584 -0.006 0.000 1.055 50 A CA -0.667 51.367 52.037 -0.006 0.000 0.651 50 A CB 0.574 19.570 19.000 -0.006 0.000 1.296 50 A HN 0.131 nan 8.150 nan 0.000 0.431 51 N N 0.256 118.953 118.700 -0.005 0.000 2.437 51 N HA 0.459 5.142 4.740 -0.095 0.000 0.243 51 N C -0.298 175.209 175.510 -0.006 0.000 1.041 51 N CA -0.344 52.703 53.050 -0.005 0.000 0.940 51 N CB 1.563 40.047 38.487 -0.004 0.000 1.133 51 N HN 0.743 nan 8.380 nan 0.000 0.506 52 V N 0.058 119.968 119.914 -0.006 0.000 2.630 52 V HA 0.583 4.645 4.120 -0.095 0.000 0.305 52 V C -0.385 175.706 176.094 -0.006 0.000 1.046 52 V CA -0.739 61.556 62.300 -0.008 0.000 0.934 52 V CB 1.636 33.454 31.823 -0.009 0.000 1.003 52 V HN 0.461 nan 8.190 nan 0.000 0.451 53 K N 3.011 123.407 120.400 -0.006 0.000 2.507 53 K HA 0.650 4.913 4.320 -0.095 0.000 0.252 53 K C -0.085 176.513 176.600 -0.003 0.000 0.943 53 K CA -0.356 55.929 56.287 -0.003 0.000 0.808 53 K CB 2.287 34.785 32.500 -0.002 0.000 1.142 53 K HN 1.106 nan 8.250 nan 0.000 0.426 54 G N 1.719 110.519 108.800 0.000 0.000 2.395 54 G HA2 0.277 4.180 3.960 -0.095 0.000 0.283 54 G HA3 0.277 4.180 3.960 -0.095 0.000 0.283 54 G C -0.989 173.917 174.900 0.011 0.000 1.178 54 G CA -0.141 44.961 45.100 0.003 0.000 0.837 54 G HN 0.616 nan 8.290 nan 0.000 0.518 55 E N 0.971 121.183 120.200 0.020 0.000 2.260 55 E HA 0.242 4.535 4.350 -0.095 0.000 0.266 55 E C -0.947 175.689 176.600 0.060 0.000 0.887 55 E CA -0.707 55.715 56.400 0.037 0.000 0.777 55 E CB 1.583 31.309 29.700 0.044 0.000 1.205 55 E HN 0.322 nan 8.360 nan 0.000 0.414 56 Q N 4.573 124.405 119.800 0.052 0.000 2.472 56 Q HA 0.158 4.441 4.340 -0.095 0.000 0.227 56 Q C -0.201 175.850 176.000 0.084 0.000 1.156 56 Q CA 0.021 55.860 55.803 0.061 0.000 0.924 56 Q CB 0.105 28.857 28.738 0.023 0.000 1.354 56 Q HN 0.711 nan 8.270 nan 0.000 0.525 57 F N 1.972 121.913 119.950 -0.015 0.000 2.163 57 F HA 0.026 4.551 4.527 -0.004 0.000 0.297 57 F C 0.465 176.257 175.800 -0.013 0.000 1.094 57 F CA 1.150 59.143 58.000 -0.013 0.000 1.290 57 F CB 0.393 39.386 39.000 -0.011 0.000 1.017 57 F HN 0.524 nan 8.300 nan 0.000 0.483 58 S N -1.134 114.630 115.700 0.107 0.000 2.655 58 S HA 0.349 4.761 4.470 -0.095 0.000 0.266 58 S C -1.347 173.280 174.600 0.047 0.000 1.149 58 S CA -1.004 57.196 58.200 0.001 0.000 0.818 58 S CB 1.365 64.578 63.200 0.021 0.000 1.130 58 S HN 0.119 nan 8.310 nan 0.000 0.476 59 N N 0.892 119.600 118.700 0.013 0.000 2.716 59 N HA 0.408 5.091 4.740 -0.095 0.000 0.245 59 N C -0.966 174.547 175.510 0.005 0.000 1.495 59 N CA -0.164 52.895 53.050 0.015 0.000 0.759 59 N CB 0.830 39.323 38.487 0.010 0.000 1.261 59 N HN 0.884 nan 8.380 nan 0.000 0.515 60 M N -0.631 118.969 119.600 -0.001 0.000 2.727 60 M HA 0.851 5.273 4.480 -0.095 0.000 0.300 60 M C -0.649 175.640 176.300 -0.018 0.000 1.246 60 M CA -1.070 54.224 55.300 -0.010 0.000 0.835 60 M CB 1.735 34.326 32.600 -0.016 0.000 1.755 60 M HN 0.018 nan 8.290 nan 0.000 0.473 61 A N 1.277 124.092 122.820 -0.009 0.000 2.401 61 A HA 0.432 4.695 4.320 -0.095 0.000 0.259 61 A C 1.030 178.598 177.584 -0.026 0.000 1.103 61 A CA -0.064 51.972 52.037 -0.001 0.000 0.789 61 A CB 0.132 19.132 19.000 0.001 0.000 1.035 61 A HN 1.073 nan 8.150 nan 0.000 0.491 62 S N 1.506 117.188 115.700 -0.031 0.000 2.469 62 S HA -0.163 4.250 4.470 -0.095 0.000 0.238 62 S C 1.289 175.905 174.600 0.027 0.000 0.998 62 S CA 1.226 59.401 58.200 -0.042 0.000 0.957 62 S CB -0.299 62.927 63.200 0.043 0.000 0.764 62 S HN 0.838 nan 8.310 nan 0.000 0.514 63 E N 1.607 121.820 120.200 0.022 0.000 2.409 63 E HA -0.107 4.186 4.350 -0.095 0.000 0.198 63 E C 0.740 177.344 176.600 0.006 0.000 1.024 63 E CA 0.713 57.123 56.400 0.017 0.000 0.861 63 E CB -0.531 29.170 29.700 0.001 0.000 0.788 63 E HN 0.558 nan 8.360 nan 0.000 0.521 64 N N 0.380 119.080 118.700 -0.001 0.000 2.236 64 N HA 0.067 4.750 4.740 -0.095 0.000 0.196 64 N C 0.113 175.624 175.510 0.001 0.000 1.114 64 N CA -0.166 52.882 53.050 -0.004 0.000 0.859 64 N CB 0.161 38.643 38.487 -0.009 0.000 0.982 64 N HN 0.176 nan 8.380 nan 0.000 0.493 65 M N 1.945 121.550 119.600 0.008 0.000 2.238 65 M HA 0.042 4.465 4.480 -0.095 0.000 0.350 65 M C 0.151 176.461 176.300 0.017 0.000 1.321 65 M CA 0.023 55.338 55.300 0.024 0.000 1.097 65 M CB 0.228 32.865 32.600 0.062 0.000 1.713 65 M HN 0.109 nan 8.290 nan 0.000 0.455 66 T N 1.623 116.181 114.554 0.006 0.000 2.924 66 T HA 0.679 4.972 4.350 -0.095 0.000 0.291 66 T C 0.984 175.647 174.700 -0.061 0.000 1.045 66 T CA -0.553 61.536 62.100 -0.019 0.000 1.015 66 T CB 1.378 70.239 68.868 -0.012 0.000 1.103 66 T HN 0.705 nan 8.240 nan 0.000 0.496 67 G N 0.748 109.496 108.800 -0.086 0.000 2.469 67 G HA2 -0.208 3.695 3.960 -0.095 0.000 0.220 67 G HA3 -0.208 3.695 3.960 -0.095 0.000 0.220 67 G C 0.802 175.609 174.900 -0.154 0.000 1.136 67 G CA 1.132 46.131 45.100 -0.169 0.000 0.759 67 G HN 0.834 nan 8.290 nan 0.000 0.562 68 D N -0.074 120.288 120.400 -0.065 0.000 2.117 68 D HA -0.077 4.505 4.640 -0.095 0.000 0.197 68 D C 2.627 178.919 176.300 -0.013 0.000 0.987 68 D CA 0.918 54.900 54.000 -0.030 0.000 0.829 68 D CB -0.163 40.632 40.800 -0.008 0.000 0.961 68 D HN 0.258 nan 8.370 nan 0.000 0.460 69 V N 0.227 120.143 119.914 0.003 0.000 2.453 69 V HA -0.147 3.916 4.120 -0.095 0.000 0.247 69 V C 2.382 178.537 176.094 0.101 0.000 1.048 69 V CA 0.838 63.196 62.300 0.096 0.000 1.049 69 V CB -0.299 31.594 31.823 0.115 0.000 0.672 69 V HN 0.118 nan 8.190 nan 0.000 0.457 70 V N -0.185 119.680 119.914 -0.082 0.000 2.490 70 V HA -0.241 3.822 4.120 -0.095 0.000 0.250 70 V C 2.314 178.234 176.094 -0.290 0.000 1.061 70 V CA 1.689 63.845 62.300 -0.241 0.000 1.064 70 V CB -0.528 30.977 31.823 -0.530 0.000 0.670 70 V HN 0.435 nan 8.190 nan 0.000 0.461 71 L N -0.411 120.661 121.223 -0.252 0.000 2.046 71 L HA -0.202 4.081 4.340 -0.095 0.000 0.208 71 L C 2.634 179.548 176.870 0.074 0.000 1.077 71 L CA 1.770 56.582 54.840 -0.047 0.000 0.747 71 L CB -0.451 41.615 42.059 0.012 0.000 0.896 71 L HN 0.295 nan 8.230 nan 0.000 0.432 72 K N -0.550 119.917 120.400 0.113 0.000 2.148 72 K HA -0.191 4.072 4.320 -0.095 0.000 0.204 72 K C 1.948 178.688 176.600 0.232 0.000 1.050 72 K CA 0.950 57.363 56.287 0.210 0.000 0.942 72 K CB -0.182 32.482 32.500 0.273 0.000 0.724 72 K HN 0.115 nan 8.250 nan 0.000 0.446 73 L N 0.947 122.211 121.223 0.069 0.000 2.027 73 L HA -0.129 4.153 4.340 -0.095 0.000 0.206 73 L C 2.404 179.203 176.870 -0.118 0.000 1.074 73 L CA 1.708 56.330 54.840 -0.364 0.000 0.745 73 L CB -0.733 41.024 42.059 -0.504 0.000 0.898 73 L HN 0.032 nan 8.230 nan 0.000 0.433 74 S N -1.115 114.605 115.700 0.032 0.000 2.368 74 S HA -0.251 4.162 4.470 -0.095 0.000 0.225 74 S C 1.939 176.588 174.600 0.082 0.000 1.030 74 S CA 1.652 59.923 58.200 0.119 0.000 0.999 74 S CB -0.243 63.137 63.200 0.300 0.000 0.844 74 S HN 0.690 nan 8.310 nan 0.000 0.459 75 Q N 0.004 119.860 119.800 0.093 0.000 2.119 75 Q HA -0.097 4.186 4.340 -0.095 0.000 0.201 75 Q C 2.358 178.395 176.000 0.062 0.000 0.972 75 Q CA 1.514 57.365 55.803 0.080 0.000 0.847 75 Q CB -0.202 28.591 28.738 0.091 0.000 0.903 75 Q HN 0.447 nan 8.270 nan 0.000 0.433 76 R N 0.652 121.192 120.500 0.067 0.000 2.075 76 R HA -0.095 4.187 4.340 -0.095 0.000 0.232 76 R C 1.901 178.208 176.300 0.013 0.000 1.126 76 R CA 1.236 57.373 56.100 0.062 0.000 0.963 76 R CB -0.543 29.826 30.300 0.115 0.000 0.858 76 R HN 0.065 nan 8.270 nan 0.000 0.435 77 V N 1.585 121.485 119.914 -0.023 0.000 2.427 77 V HA -0.209 3.853 4.120 -0.095 0.000 0.248 77 V C 1.959 178.048 176.094 -0.008 0.000 1.051 77 V CA 1.983 64.261 62.300 -0.037 0.000 1.048 77 V CB -0.664 31.123 31.823 -0.061 0.000 0.666 77 V HN 0.426 nan 8.190 nan 0.000 0.456 78 N N 0.011 118.718 118.700 0.011 0.000 2.120 78 N HA -0.204 4.479 4.740 -0.095 0.000 0.188 78 N C 1.956 177.474 175.510 0.013 0.000 1.024 78 N CA 1.665 54.724 53.050 0.015 0.000 0.852 78 N CB -0.129 38.372 38.487 0.024 0.000 1.003 78 N HN 0.653 nan 8.380 nan 0.000 0.424 79 E N 0.884 121.095 120.200 0.018 0.000 2.058 79 E HA -0.134 4.159 4.350 -0.095 0.000 0.194 79 E C 2.160 178.767 176.600 0.011 0.000 0.997 79 E CA 0.754 57.165 56.400 0.018 0.000 0.801 79 E CB -0.013 29.703 29.700 0.028 0.000 0.746 79 E HN 0.258 nan 8.360 nan 0.000 0.450 80 L N 0.496 121.723 121.223 0.007 0.000 2.017 80 L HA -0.195 4.087 4.340 -0.095 0.000 0.208 80 L C 2.546 179.414 176.870 -0.003 0.000 1.073 80 L CA 0.947 55.787 54.840 0.000 0.000 0.745 80 L CB -0.312 41.741 42.059 -0.009 0.000 0.894 80 L HN 0.260 nan 8.230 nan 0.000 0.432 81 L N -0.535 120.685 121.223 -0.005 0.000 2.456 81 L HA -0.102 4.181 4.340 -0.095 0.000 0.224 81 L C 2.547 179.416 176.870 -0.001 0.000 1.148 81 L CA 0.492 55.329 54.840 -0.005 0.000 0.825 81 L CB -0.623 41.434 42.059 -0.005 0.000 0.937 81 L HN 0.228 nan 8.230 nan 0.000 0.450 82 A N -0.087 122.733 122.820 0.001 0.000 2.119 82 A HA -0.001 4.261 4.320 -0.095 0.000 0.216 82 A C 1.187 178.772 177.584 0.001 0.000 1.152 82 A CA 0.191 52.229 52.037 0.002 0.000 0.708 82 A CB -0.172 18.831 19.000 0.004 0.000 0.805 82 A HN 0.273 nan 8.150 nan 0.000 0.460 83 R N 0.399 120.899 120.500 0.001 0.000 2.441 83 R HA 0.211 4.493 4.340 -0.095 0.000 0.284 83 R C -0.268 176.032 176.300 -0.001 0.000 1.070 83 R CA -0.322 55.779 56.100 0.001 0.000 1.047 83 R CB 0.448 30.749 30.300 0.001 0.000 1.016 83 R HN 0.153 nan 8.270 nan 0.000 0.477 84 D N 1.354 121.754 120.400 -0.000 0.000 2.144 84 D HA -0.147 4.436 4.640 -0.095 0.000 0.200 84 D C 0.837 177.136 176.300 -0.001 0.000 0.978 84 D CA 1.389 55.389 54.000 -0.001 0.000 0.833 84 D CB -0.043 40.756 40.800 -0.001 0.000 0.961 84 D HN 0.593 nan 8.370 nan 0.000 0.470 85 D N -0.155 120.244 120.400 -0.001 0.000 2.323 85 D HA -0.015 4.568 4.640 -0.095 0.000 0.239 85 D C -0.283 176.015 176.300 -0.003 0.000 1.129 85 D CA -0.067 53.932 54.000 -0.002 0.000 0.865 85 D CB -0.102 40.697 40.800 -0.001 0.000 0.913 85 D HN -0.068 nan 8.370 nan 0.000 0.517 86 V N 1.142 121.054 119.914 -0.004 0.000 2.447 86 V HA 0.129 4.192 4.120 -0.095 0.000 0.292 86 V C 0.128 176.219 176.094 -0.006 0.000 1.021 86 V CA -0.705 61.592 62.300 -0.006 0.000 0.850 86 V CB 1.923 33.741 31.823 -0.008 0.000 1.005 86 V HN -0.054 nan 8.190 nan 0.000 0.426 87 D N 3.340 123.737 120.400 -0.006 0.000 2.305 87 D HA 0.257 4.840 4.640 -0.095 0.000 0.206 87 D C 0.862 177.159 176.300 -0.005 0.000 0.974 87 D CA 1.173 55.170 54.000 -0.004 0.000 0.871 87 D CB 1.422 42.220 40.800 -0.002 0.000 0.947 87 D HN 0.727 nan 8.370 nan 0.000 0.516 88 G N -0.605 108.189 108.800 -0.011 0.000 2.523 88 G HA2 0.439 4.342 3.960 -0.095 0.000 0.291 88 G HA3 0.439 4.342 3.960 -0.095 0.000 0.291 88 G C -1.870 173.012 174.900 -0.030 0.000 1.450 88 G CA -0.499 44.592 45.100 -0.015 0.000 0.790 88 G HN -0.068 nan 8.290 nan 0.000 0.496 89 V N -0.223 119.663 119.914 -0.047 0.000 2.760 89 V HA 0.653 4.716 4.120 -0.095 0.000 0.309 89 V C -0.448 175.581 176.094 -0.108 0.000 1.077 89 V CA -0.758 61.495 62.300 -0.077 0.000 0.910 89 V CB 1.858 33.622 31.823 -0.099 0.000 1.008 89 V HN 0.703 nan 8.190 nan 0.000 0.424 90 V N 5.760 125.608 119.914 -0.110 0.000 2.417 90 V HA 0.534 4.597 4.120 -0.095 0.000 0.291 90 V C -0.338 175.645 176.094 -0.184 0.000 1.024 90 V CA -0.354 61.872 62.300 -0.124 0.000 0.861 90 V CB 1.723 33.506 31.823 -0.067 0.000 0.985 90 V HN 0.692 nan 8.190 nan 0.000 0.436 91 I N 4.602 124.990 120.570 -0.303 0.000 2.354 91 I HA 0.320 4.433 4.170 -0.095 0.000 0.286 91 I C 0.562 176.590 176.117 -0.149 0.000 1.007 91 I CA -0.342 60.739 61.300 -0.365 0.000 1.167 91 I CB 1.970 39.425 38.000 -0.908 0.000 1.320 91 I HN 0.678 nan 8.210 nan 0.000 0.458 92 T N 2.426 116.960 114.554 -0.033 0.000 2.832 92 T HA 0.339 4.632 4.350 -0.095 0.000 0.296 92 T C -0.398 174.403 174.700 0.169 0.000 0.968 92 T CA -0.296 61.841 62.100 0.061 0.000 1.107 92 T CB 1.044 69.935 68.868 0.038 0.000 0.916 92 T HN 0.560 nan 8.240 nan 0.000 0.517 93 H N 0.804 119.936 119.070 0.103 0.000 3.046 93 H HA 0.446 4.945 4.556 -0.096 0.000 0.361 93 H C 0.207 175.611 175.328 0.127 0.000 1.235 93 H CA -0.342 55.794 56.048 0.148 0.000 1.146 93 H CB 1.706 31.641 29.762 0.288 0.000 1.859 93 H HN 1.029 nan 8.280 nan 0.000 0.548 94 G N 0.689 109.587 108.800 0.163 0.000 2.491 94 G HA2 0.127 4.029 3.960 -0.095 0.000 0.238 94 G HA3 0.127 4.029 3.960 -0.095 0.000 0.238 94 G C 1.162 176.290 174.900 0.381 0.000 1.277 94 G CA 0.341 45.574 45.100 0.221 0.000 0.851 94 G HN 0.691 nan 8.290 nan 0.000 0.573 95 T N -0.805 113.936 114.554 0.312 0.000 2.904 95 T HA -0.116 4.177 4.350 -0.095 0.000 0.267 95 T C 1.544 176.465 174.700 0.369 0.000 1.059 95 T CA 1.595 63.944 62.100 0.414 0.000 1.137 95 T CB -0.152 68.990 68.868 0.455 0.000 0.879 95 T HN 0.365 nan 8.240 nan 0.000 0.467 96 D N 2.384 122.923 120.400 0.231 0.000 2.133 96 D HA -0.079 4.504 4.640 -0.095 0.000 0.195 96 D C 2.037 178.423 176.300 0.144 0.000 0.997 96 D CA 2.125 56.213 54.000 0.147 0.000 0.840 96 D CB -0.505 40.350 40.800 0.091 0.000 0.947 96 D HN 0.736 nan 8.370 nan 0.000 0.452 97 T N -2.618 112.051 114.554 0.192 0.000 3.252 97 T HA 0.215 4.507 4.350 -0.095 0.000 0.286 97 T C 1.394 176.117 174.700 0.038 0.000 1.013 97 T CA -0.237 61.944 62.100 0.133 0.000 0.914 97 T CB 0.154 69.105 68.868 0.138 0.000 1.131 97 T HN -0.062 nan 8.240 nan 0.000 0.529 98 V N 2.538 122.445 119.914 -0.013 0.000 2.490 98 V HA -0.175 3.888 4.120 -0.095 0.000 0.250 98 V C 2.571 178.388 176.094 -0.462 0.000 1.061 98 V CA 2.600 64.610 62.300 -0.483 0.000 1.064 98 V CB -0.403 31.247 31.823 -0.288 0.000 0.670 98 V HN 0.813 nan 8.190 nan 0.000 0.461 99 E N -0.806 119.288 120.200 -0.177 0.000 2.204 99 E HA -0.271 4.022 4.350 -0.095 0.000 0.194 99 E C 1.849 178.223 176.600 -0.376 0.000 0.989 99 E CA 1.640 57.913 56.400 -0.211 0.000 0.824 99 E CB -0.299 29.395 29.700 -0.010 0.000 0.756 99 E HN 0.762 nan 8.360 nan 0.000 0.477 100 E N 1.000 121.036 120.200 -0.274 0.000 2.033 100 E HA -0.052 4.240 4.350 -0.095 0.000 0.189 100 E C 2.257 178.767 176.600 -0.150 0.000 0.979 100 E CA 1.149 57.435 56.400 -0.189 0.000 0.802 100 E CB 0.080 29.728 29.700 -0.088 0.000 0.763 100 E HN 0.136 nan 8.360 nan 0.000 0.449 101 S N 0.837 116.389 115.700 -0.246 0.000 2.368 101 S HA -0.176 4.237 4.470 -0.095 0.000 0.225 101 S C 2.094 176.469 174.600 -0.376 0.000 1.030 101 S CA 1.038 59.098 58.200 -0.232 0.000 0.999 101 S CB -0.218 62.846 63.200 -0.227 0.000 0.844 101 S HN 0.365 nan 8.310 nan 0.000 0.459 102 A N 0.426 122.721 122.820 -0.876 0.000 1.898 102 A HA -0.106 4.157 4.320 -0.095 0.000 0.216 102 A C 1.990 179.471 177.584 -0.171 0.000 1.181 102 A CA 1.462 52.953 52.037 -0.910 0.000 0.620 102 A CB -0.896 17.498 19.000 -1.010 0.000 0.819 102 A HN 0.552 nan 8.150 nan 0.000 0.442 103 Y N -0.901 119.244 120.300 -0.259 0.000 2.293 103 Y HA -0.139 4.354 4.550 -0.095 0.000 0.291 103 Y C 1.890 177.793 175.900 0.005 0.000 1.137 103 Y CA 1.021 59.052 58.100 -0.115 0.000 1.202 103 Y CB -0.635 37.719 38.460 -0.177 0.000 0.990 103 Y HN 0.358 nan 8.280 nan 0.000 0.537 104 F N -0.413 119.430 119.950 -0.179 0.000 2.102 104 F HA -0.224 4.247 4.527 -0.092 0.000 0.298 104 F C 1.859 177.583 175.800 -0.125 0.000 1.105 104 F CA 1.581 59.454 58.000 -0.212 0.000 1.239 104 F CB -0.454 38.471 39.000 -0.126 0.000 0.991 104 F HN 0.028 nan 8.300 nan 0.000 0.474 105 L N -0.220 121.144 121.223 0.234 0.000 2.141 105 L HA -0.198 4.084 4.340 -0.095 0.000 0.209 105 L C 2.295 179.222 176.870 0.096 0.000 1.094 105 L CA 1.775 56.735 54.840 0.199 0.000 0.763 105 L CB -1.265 40.990 42.059 0.326 0.000 0.908 105 L HN 0.250 nan 8.230 nan 0.000 0.437 106 H N -0.696 118.364 119.070 -0.017 0.000 2.422 106 H HA -0.133 4.365 4.556 -0.097 0.000 0.298 106 H C 1.838 177.135 175.328 -0.052 0.000 1.098 106 H CA 1.682 57.721 56.048 -0.014 0.000 1.315 106 H CB 0.088 29.868 29.762 0.031 0.000 1.382 106 H HN 0.283 nan 8.280 nan 0.000 0.523 107 L N -0.849 120.261 121.223 -0.189 0.000 2.554 107 L HA 0.101 4.384 4.340 -0.095 0.000 0.225 107 L C 1.708 178.458 176.870 -0.199 0.000 1.104 107 L CA 1.010 55.702 54.840 -0.248 0.000 0.866 107 L CB 0.270 42.000 42.059 -0.550 0.000 1.047 107 L HN 0.427 nan 8.230 nan 0.000 0.468 108 T N -4.990 109.434 114.554 -0.217 0.000 3.003 108 T HA 0.211 4.503 4.350 -0.095 0.000 0.261 108 T C 0.481 175.157 174.700 -0.041 0.000 1.003 108 T CA -0.117 61.893 62.100 -0.150 0.000 0.917 108 T CB 0.183 68.906 68.868 -0.241 0.000 1.084 108 T HN -0.120 nan 8.240 nan 0.000 0.522 109 V N 3.434 123.340 119.914 -0.014 0.000 2.408 109 V HA 0.336 4.399 4.120 -0.095 0.000 0.267 109 V C 0.173 176.268 176.094 0.001 0.000 1.047 109 V CA -0.615 61.693 62.300 0.012 0.000 0.937 109 V CB 0.843 32.687 31.823 0.035 0.000 0.999 109 V HN 0.267 nan 8.190 nan 0.000 0.472 110 K N 3.626 124.026 120.400 -0.001 0.000 2.758 110 K HA 0.382 4.645 4.320 -0.095 0.000 0.250 110 K C -0.021 176.577 176.600 -0.003 0.000 1.268 110 K CA 0.145 56.427 56.287 -0.008 0.000 1.228 110 K CB 0.696 33.188 32.500 -0.014 0.000 1.715 110 K HN 0.617 nan 8.250 nan 0.000 0.334 111 S N 0.072 115.775 115.700 0.005 0.000 2.550 111 S HA 0.281 4.694 4.470 -0.095 0.000 0.270 111 S C -0.465 174.145 174.600 0.016 0.000 1.145 111 S CA -0.624 57.580 58.200 0.006 0.000 0.852 111 S CB 1.293 64.496 63.200 0.005 0.000 1.119 111 S HN 0.261 nan 8.310 nan 0.000 0.465 112 D N 1.568 121.975 120.400 0.012 0.000 2.350 112 D HA 0.144 4.727 4.640 -0.095 0.000 0.213 112 D C -0.048 176.260 176.300 0.014 0.000 1.031 112 D CA 0.343 54.355 54.000 0.020 0.000 0.861 112 D CB 0.304 41.110 40.800 0.009 0.000 0.926 112 D HN 0.439 nan 8.370 nan 0.000 0.520 113 K N 1.820 122.226 120.400 0.009 0.000 2.382 113 K HA 0.150 4.413 4.320 -0.095 0.000 0.275 113 K C -2.510 174.096 176.600 0.009 0.000 1.009 113 K CA -1.384 54.907 56.287 0.005 0.000 0.970 113 K CB 0.316 32.816 32.500 0.000 0.000 0.934 113 K HN -0.144 nan 8.250 nan 0.000 0.479 114 P HA -0.039 nan 4.420 nan 0.000 0.264 114 P C -1.010 176.295 177.300 0.008 0.000 1.193 114 P CA 0.030 63.141 63.100 0.018 0.000 0.763 114 P CB 0.523 32.239 31.700 0.027 0.000 0.810 115 V N 5.587 125.515 119.914 0.022 0.000 2.349 115 V HA 0.231 4.293 4.120 -0.095 0.000 0.284 115 V C -0.089 176.028 176.094 0.038 0.000 1.014 115 V CA -0.485 61.817 62.300 0.003 0.000 0.826 115 V CB 1.853 33.703 31.823 0.045 0.000 1.009 115 V HN 0.195 nan 8.190 nan 0.000 0.431 116 V N 5.662 125.560 119.914 -0.025 0.000 2.349 116 V HA 0.476 4.538 4.120 -0.095 0.000 0.284 116 V C -0.398 175.678 176.094 -0.030 0.000 1.014 116 V CA -0.562 61.752 62.300 0.022 0.000 0.826 116 V CB 1.207 33.038 31.823 0.013 0.000 1.009 116 V HN 0.604 nan 8.190 nan 0.000 0.431 117 F N 3.618 123.534 119.950 -0.056 0.000 2.399 117 F HA 0.585 5.055 4.527 -0.094 0.000 0.342 117 F C 0.349 176.096 175.800 -0.088 0.000 1.106 117 F CA 0.050 58.004 58.000 -0.077 0.000 1.196 117 F CB 1.614 40.534 39.000 -0.134 0.000 1.163 117 F HN 0.315 nan 8.300 nan 0.000 0.547 118 V N 2.535 122.507 119.914 0.095 0.000 2.962 118 V HA 0.958 5.020 4.120 -0.095 0.000 0.313 118 V C -1.018 175.107 176.094 0.053 0.000 1.099 118 V CA -0.403 61.916 62.300 0.031 0.000 0.971 118 V CB 1.781 33.608 31.823 0.007 0.000 1.028 118 V HN 1.007 nan 8.190 nan 0.000 0.430 119 A N 3.726 126.558 122.820 0.019 0.000 2.557 119 A HA 1.071 5.334 4.320 -0.095 0.000 0.292 119 A C -0.963 176.659 177.584 0.063 0.000 1.139 119 A CA -0.214 51.861 52.037 0.064 0.000 0.665 119 A CB 1.529 20.577 19.000 0.079 0.000 1.285 119 A HN 2.282 nan 8.150 nan 0.000 0.433 120 A N -0.578 122.298 122.820 0.093 0.000 2.549 120 A HA 0.646 4.909 4.320 -0.095 0.000 0.297 120 A C -0.151 177.497 177.584 0.107 0.000 1.061 120 A CA -0.423 51.659 52.037 0.075 0.000 0.690 120 A CB 1.104 20.116 19.000 0.020 0.000 1.287 120 A HN 0.722 nan 8.150 nan 0.000 0.402 121 M N 0.279 119.940 119.600 0.100 0.000 2.465 121 M HA 0.184 4.607 4.480 -0.095 0.000 0.249 121 M C 0.549 176.884 176.300 0.059 0.000 1.130 121 M CA 0.974 56.344 55.300 0.116 0.000 1.067 121 M CB -0.494 32.176 32.600 0.117 0.000 1.394 121 M HN 0.684 nan 8.290 nan 0.000 0.483 122 R N 0.973 121.459 120.500 -0.024 0.000 2.562 122 R HA 0.415 4.697 4.340 -0.095 0.000 0.298 122 R C -2.372 173.775 176.300 -0.255 0.000 0.961 122 R CA -1.687 54.344 56.100 -0.116 0.000 0.881 122 R CB 1.528 31.794 30.300 -0.058 0.000 1.159 122 R HN -0.050 nan 8.270 nan 0.000 0.450 123 P HA -0.035 nan 4.420 nan 0.000 0.270 123 P C 0.026 177.191 177.300 -0.225 0.000 1.223 123 P CA 0.126 62.925 63.100 -0.503 0.000 0.785 123 P CB 0.822 32.093 31.700 -0.715 0.000 0.923 124 A N 2.362 125.089 122.820 -0.155 0.000 2.024 124 A HA -0.165 4.098 4.320 -0.095 0.000 0.220 124 A C 1.829 179.372 177.584 -0.068 0.000 1.164 124 A CA 2.380 54.366 52.037 -0.085 0.000 0.643 124 A CB -1.820 17.147 19.000 -0.056 0.000 0.806 124 A HN 0.693 nan 8.150 nan 0.000 0.451 125 T N -2.782 111.727 114.554 -0.076 0.000 3.100 125 T HA 0.538 4.831 4.350 -0.095 0.000 0.253 125 T C 0.775 175.448 174.700 -0.044 0.000 1.118 125 T CA 0.386 62.458 62.100 -0.047 0.000 1.058 125 T CB -0.368 68.481 68.868 -0.032 0.000 0.953 125 T HN 0.597 nan 8.240 nan 0.000 0.515 126 A N 1.356 124.136 122.820 -0.066 0.000 2.351 126 A HA 0.608 4.871 4.320 -0.095 0.000 0.257 126 A C 0.314 177.880 177.584 -0.030 0.000 1.087 126 A CA -0.742 51.267 52.037 -0.048 0.000 0.798 126 A CB -0.086 18.873 19.000 -0.068 0.000 1.033 126 A HN 0.549 nan 8.150 nan 0.000 0.488 127 I N 1.181 121.741 120.570 -0.017 0.000 2.618 127 I HA 0.034 4.147 4.170 -0.095 0.000 0.284 127 I C 0.758 176.868 176.117 -0.012 0.000 1.146 127 I CA 0.695 61.988 61.300 -0.011 0.000 1.425 127 I CB 0.476 38.474 38.000 -0.004 0.000 1.383 127 I HN 0.807 nan 8.210 nan 0.000 0.562 128 S N 3.711 119.404 115.700 -0.011 0.000 3.641 128 S HA -0.186 4.227 4.470 -0.095 0.000 0.346 128 S C 0.389 174.981 174.600 -0.013 0.000 1.074 128 S CA 0.374 58.568 58.200 -0.009 0.000 1.026 128 S CB -1.168 62.030 63.200 -0.004 0.000 0.908 128 S HN 0.898 nan 8.310 nan 0.000 0.479 129 A N 1.475 124.282 122.820 -0.022 0.000 2.546 129 A HA 0.320 4.583 4.320 -0.095 0.000 0.243 129 A C 1.300 178.872 177.584 -0.020 0.000 1.063 129 A CA 0.424 52.442 52.037 -0.031 0.000 0.757 129 A CB 0.243 19.216 19.000 -0.044 0.000 0.991 129 A HN 0.582 nan 8.150 nan 0.000 0.503 130 D N 2.798 123.189 120.400 -0.015 0.000 2.333 130 D HA -0.030 4.553 4.640 -0.095 0.000 0.208 130 D C 1.512 177.810 176.300 -0.004 0.000 0.984 130 D CA 0.989 54.987 54.000 -0.003 0.000 0.873 130 D CB -0.728 40.080 40.800 0.013 0.000 0.935 130 D HN 0.564 nan 8.370 nan 0.000 0.521 131 G N 2.120 110.913 108.800 -0.011 0.000 2.476 131 G HA2 -0.238 3.664 3.960 -0.095 0.000 0.218 131 G HA3 -0.238 3.664 3.960 -0.095 0.000 0.218 131 G C -0.542 174.353 174.900 -0.009 0.000 1.164 131 G CA 0.877 45.971 45.100 -0.009 0.000 0.768 131 G HN 0.346 nan 8.290 nan 0.000 0.560 132 P HA -0.134 nan 4.420 nan 0.000 0.214 132 P C 2.030 179.324 177.300 -0.010 0.000 1.163 132 P CA 1.449 64.543 63.100 -0.011 0.000 0.889 132 P CB -0.107 31.586 31.700 -0.012 0.000 0.790 133 M N -0.580 119.014 119.600 -0.009 0.000 2.132 133 M HA -0.133 4.290 4.480 -0.095 0.000 0.263 133 M C 1.553 177.846 176.300 -0.011 0.000 1.065 133 M CA 1.850 57.144 55.300 -0.010 0.000 1.122 133 M CB -1.463 31.131 32.600 -0.010 0.000 1.365 133 M HN -0.132 nan 8.290 nan 0.000 0.411 134 N N -0.396 118.299 118.700 -0.009 0.000 2.104 134 N HA -0.195 4.487 4.740 -0.095 0.000 0.190 134 N C 1.558 177.061 175.510 -0.011 0.000 1.024 134 N CA 1.428 54.473 53.050 -0.009 0.000 0.853 134 N CB -0.346 38.141 38.487 -0.000 0.000 1.008 134 N HN 0.288 nan 8.380 nan 0.000 0.424 135 L N 1.433 122.651 121.223 -0.008 0.000 2.017 135 L HA -0.059 4.224 4.340 -0.095 0.000 0.208 135 L C 1.879 178.741 176.870 -0.012 0.000 1.073 135 L CA 1.340 56.175 54.840 -0.009 0.000 0.745 135 L CB -0.590 41.464 42.059 -0.008 0.000 0.894 135 L HN 0.201 nan 8.230 nan 0.000 0.432 136 L N -0.595 120.621 121.223 -0.012 0.000 2.012 136 L HA -0.256 4.027 4.340 -0.095 0.000 0.210 136 L C 2.580 179.441 176.870 -0.015 0.000 1.073 136 L CA 1.746 56.578 54.840 -0.013 0.000 0.748 136 L CB -0.509 41.543 42.059 -0.012 0.000 0.891 136 L HN 0.378 nan 8.230 nan 0.000 0.431 137 E N -0.294 119.895 120.200 -0.018 0.000 2.077 137 E HA -0.236 4.057 4.350 -0.095 0.000 0.193 137 E C 2.250 178.838 176.600 -0.020 0.000 0.989 137 E CA 1.123 57.509 56.400 -0.023 0.000 0.800 137 E CB -0.174 29.508 29.700 -0.030 0.000 0.746 137 E HN 0.525 nan 8.360 nan 0.000 0.452 138 A N 0.927 123.737 122.820 -0.016 0.000 1.902 138 A HA -0.153 4.110 4.320 -0.095 0.000 0.217 138 A C 2.496 180.075 177.584 -0.009 0.000 1.181 138 A CA 1.226 53.257 52.037 -0.010 0.000 0.623 138 A CB -0.624 18.368 19.000 -0.012 0.000 0.818 138 A HN 0.120 nan 8.150 nan 0.000 0.443 139 V N 0.013 119.919 119.914 -0.012 0.000 2.358 139 V HA -0.240 3.822 4.120 -0.095 0.000 0.246 139 V C 2.636 178.726 176.094 -0.006 0.000 1.047 139 V CA 2.236 64.530 62.300 -0.011 0.000 1.035 139 V CB -0.829 30.987 31.823 -0.012 0.000 0.658 139 V HN 0.698 nan 8.190 nan 0.000 0.452 140 R N -0.013 120.482 120.500 -0.009 0.000 2.081 140 R HA -0.137 4.146 4.340 -0.095 0.000 0.235 140 R C 2.186 178.488 176.300 0.002 0.000 1.131 140 R CA 1.758 57.852 56.100 -0.009 0.000 0.960 140 R CB -0.330 29.958 30.300 -0.020 0.000 0.856 140 R HN 0.373 nan 8.270 nan 0.000 0.436 141 V N 1.058 120.976 119.914 0.007 0.000 2.307 141 V HA -0.189 3.873 4.120 -0.095 0.000 0.245 141 V C 2.474 178.603 176.094 0.059 0.000 1.045 141 V CA 1.895 64.220 62.300 0.042 0.000 1.024 141 V CB -0.704 31.146 31.823 0.045 0.000 0.651 141 V HN 0.570 nan 8.190 nan 0.000 0.449 142 A N 0.272 123.110 122.820 0.031 0.000 2.019 142 A HA -0.059 4.204 4.320 -0.095 0.000 0.219 142 A C 2.204 179.799 177.584 0.018 0.000 1.164 142 A CA 1.826 53.876 52.037 0.021 0.000 0.644 142 A CB -0.775 18.224 19.000 -0.002 0.000 0.805 142 A HN 0.573 nan 8.150 nan 0.000 0.449 143 G N -1.484 107.325 108.800 0.016 0.000 3.088 143 G HA2 0.116 4.019 3.960 -0.095 0.000 0.217 143 G HA3 0.116 4.019 3.960 -0.095 0.000 0.217 143 G C 0.167 175.078 174.900 0.019 0.000 1.159 143 G CA 0.222 45.329 45.100 0.012 0.000 0.760 143 G HN 0.426 nan 8.290 nan 0.000 0.550 144 D N 0.439 120.860 120.400 0.036 0.000 2.312 144 D HA 0.191 4.774 4.640 -0.095 0.000 0.252 144 D C 0.899 177.229 176.300 0.050 0.000 1.150 144 D CA -0.324 53.704 54.000 0.046 0.000 0.870 144 D CB 1.336 42.180 40.800 0.074 0.000 1.153 144 D HN -0.175 nan 8.370 nan 0.000 0.457 145 K N 2.071 122.490 120.400 0.032 0.000 2.103 145 K HA -0.193 4.070 4.320 -0.095 0.000 0.207 145 K C 1.713 178.324 176.600 0.018 0.000 1.048 145 K CA 0.999 57.297 56.287 0.019 0.000 0.930 145 K CB -0.156 32.351 32.500 0.011 0.000 0.716 145 K HN 0.482 nan 8.250 nan 0.000 0.444 146 Q N 0.008 119.836 119.800 0.046 0.000 2.500 146 Q HA -0.010 4.272 4.340 -0.095 0.000 0.213 146 Q C 0.806 176.767 176.000 -0.066 0.000 0.974 146 Q CA 0.780 56.600 55.803 0.029 0.000 0.918 146 Q CB 0.131 28.947 28.738 0.130 0.000 0.980 146 Q HN 0.201 nan 8.270 nan 0.000 0.505 147 S N -0.066 115.647 115.700 0.022 0.000 2.562 147 S HA 0.088 4.501 4.470 -0.095 0.000 0.221 147 S C 0.154 174.712 174.600 -0.069 0.000 0.975 147 S CA -0.016 58.173 58.200 -0.017 0.000 0.918 147 S CB 0.096 63.379 63.200 0.139 0.000 0.772 147 S HN 0.304 nan 8.310 nan 0.000 0.531 148 R N 0.691 121.158 120.500 -0.054 0.000 2.643 148 R HA 0.348 4.631 4.340 -0.095 0.000 0.270 148 R C 1.258 177.533 176.300 -0.042 0.000 1.061 148 R CA 0.590 56.670 56.100 -0.034 0.000 1.107 148 R CB -0.006 30.283 30.300 -0.019 0.000 0.999 148 R HN 0.269 nan 8.270 nan 0.000 0.460 149 G N 1.818 110.617 108.800 -0.001 0.000 2.179 149 G HA2 -0.343 3.560 3.960 -0.095 0.000 0.257 149 G HA3 -0.343 3.560 3.960 -0.095 0.000 0.257 149 G C 0.595 175.540 174.900 0.074 0.000 1.010 149 G CA 0.418 45.545 45.100 0.046 0.000 0.736 149 G HN 0.665 nan 8.290 nan 0.000 0.513 150 R N -0.090 120.402 120.500 -0.013 0.000 2.362 150 R HA 0.459 4.742 4.340 -0.095 0.000 0.227 150 R C 1.491 177.655 176.300 -0.226 0.000 0.905 150 R CA 0.532 56.589 56.100 -0.071 0.000 1.067 150 R CB 0.382 30.611 30.300 -0.118 0.000 1.078 150 R HN 1.459 nan 8.270 nan 0.000 0.516 151 G N 0.588 109.171 108.800 -0.362 0.000 2.795 151 G HA2 -0.241 3.662 3.960 -0.095 0.000 0.664 151 G HA3 -0.241 3.662 3.960 -0.095 0.000 0.664 151 G C -0.386 174.507 174.900 -0.011 0.000 1.381 151 G CA -0.845 43.932 45.100 -0.538 0.000 0.853 151 G HN 0.000 nan 8.290 nan 0.000 0.545 152 V N 1.217 121.292 119.914 0.268 0.000 2.740 152 V HA 0.482 4.544 4.120 -0.095 0.000 0.303 152 V C 1.134 177.304 176.094 0.127 0.000 1.054 152 V CA 0.764 63.195 62.300 0.218 0.000 1.106 152 V CB 1.082 33.081 31.823 0.294 0.000 0.957 152 V HN 0.691 nan 8.190 nan 0.000 0.486 153 M N 4.135 123.816 119.600 0.135 0.000 2.662 153 M HA 0.634 5.057 4.480 -0.095 0.000 0.310 153 M C -1.179 175.185 176.300 0.106 0.000 1.204 153 M CA -0.784 54.575 55.300 0.098 0.000 0.891 153 M CB 2.410 35.075 32.600 0.109 0.000 1.732 153 M HN 0.298 nan 8.290 nan 0.000 0.467 154 V N 2.187 122.123 119.914 0.037 0.000 2.443 154 V HA 0.488 4.551 4.120 -0.095 0.000 0.293 154 V C -0.880 175.186 176.094 -0.047 0.000 1.021 154 V CA -0.736 61.541 62.300 -0.038 0.000 0.848 154 V CB 1.896 33.604 31.823 -0.193 0.000 0.998 154 V HN 0.609 nan 8.190 nan 0.000 0.424 155 V N 6.706 126.593 119.914 -0.045 0.000 2.417 155 V HA 0.688 4.750 4.120 -0.095 0.000 0.291 155 V C -0.338 175.714 176.094 -0.071 0.000 1.024 155 V CA -0.481 61.791 62.300 -0.046 0.000 0.861 155 V CB 1.692 33.504 31.823 -0.018 0.000 0.985 155 V HN 0.783 nan 8.190 nan 0.000 0.436 156 I N 3.860 124.390 120.570 -0.066 0.000 2.763 156 I HA 0.362 4.475 4.170 -0.095 0.000 0.292 156 I C -0.206 175.900 176.117 -0.018 0.000 1.610 156 I CA -0.390 60.892 61.300 -0.030 0.000 1.002 156 I CB 1.850 39.837 38.000 -0.021 0.000 1.416 156 I HN 0.703 nan 8.210 nan 0.000 0.479 157 N N 4.832 123.530 118.700 -0.004 0.000 2.725 157 N HA -0.205 4.478 4.740 -0.095 0.000 0.251 157 N C -0.143 175.322 175.510 -0.074 0.000 1.031 157 N CA 1.627 54.668 53.050 -0.015 0.000 0.720 157 N CB -0.810 37.693 38.487 0.025 0.000 0.930 157 N HN 0.845 nan 8.380 nan 0.000 0.543 158 D N -2.936 117.417 120.400 -0.079 0.000 3.077 158 D HA -0.235 4.348 4.640 -0.095 0.000 0.217 158 D C -0.470 175.720 176.300 -0.183 0.000 1.162 158 D CA 1.197 55.135 54.000 -0.104 0.000 0.943 158 D CB -0.585 40.163 40.800 -0.085 0.000 1.122 158 D HN 0.563 nan 8.370 nan 0.000 0.413 159 R N 0.114 120.465 120.500 -0.249 0.000 2.711 159 R HA 0.709 4.992 4.340 -0.095 0.000 0.284 159 R C 0.355 176.529 176.300 -0.210 0.000 0.968 159 R CA -0.750 55.089 56.100 -0.435 0.000 0.924 159 R CB 1.301 30.994 30.300 -1.012 0.000 1.162 159 R HN 0.054 nan 8.270 nan 0.000 0.465 160 I N 1.105 121.609 120.570 -0.111 0.000 2.382 160 I HA 0.379 4.492 4.170 -0.095 0.000 0.285 160 I C 0.528 176.769 176.117 0.207 0.000 1.007 160 I CA -0.578 60.751 61.300 0.049 0.000 1.142 160 I CB 1.996 40.038 38.000 0.070 0.000 1.289 160 I HN 0.577 nan 8.210 nan 0.000 0.453 161 G N 3.214 112.139 108.800 0.208 0.000 2.420 161 G HA2 0.430 4.333 3.960 -0.095 0.000 0.331 161 G HA3 0.430 4.333 3.960 -0.095 0.000 0.331 161 G C -0.698 174.276 174.900 0.124 0.000 1.168 161 G CA -0.421 44.835 45.100 0.259 0.000 0.936 161 G HN 0.471 nan 8.290 nan 0.000 0.479 162 S N 0.333 116.088 115.700 0.092 0.000 2.548 162 S HA 0.412 4.825 4.470 -0.095 0.000 0.277 162 S C 1.720 176.230 174.600 -0.150 0.000 1.315 162 S CA 0.216 58.383 58.200 -0.054 0.000 1.050 162 S CB 1.024 64.145 63.200 -0.131 0.000 0.918 162 S HN 1.124 nan 8.310 nan 0.000 0.497 163 A N 4.688 127.360 122.820 -0.247 0.000 2.024 163 A HA -0.109 4.153 4.320 -0.095 0.000 0.220 163 A C 2.067 179.506 177.584 -0.241 0.000 1.164 163 A CA 1.861 53.767 52.037 -0.219 0.000 0.643 163 A CB -0.579 18.299 19.000 -0.203 0.000 0.806 163 A HN 0.856 nan 8.150 nan 0.000 0.451 164 R N -1.466 118.686 120.500 -0.581 0.000 2.148 164 R HA -0.014 4.269 4.340 -0.095 0.000 0.223 164 R C 1.246 177.151 176.300 -0.658 0.000 1.088 164 R CA 1.692 57.380 56.100 -0.686 0.000 0.985 164 R CB -0.571 29.314 30.300 -0.692 0.000 0.880 164 R HN 0.686 nan 8.270 nan 0.000 0.451 165 Y N -1.799 118.327 120.300 -0.290 0.000 2.607 165 Y HA 0.279 4.772 4.550 -0.094 0.000 0.276 165 Y C 0.503 176.276 175.900 -0.212 0.000 1.117 165 Y CA -1.161 56.771 58.100 -0.281 0.000 1.273 165 Y CB 0.307 38.667 38.460 -0.166 0.000 1.282 165 Y HN -0.083 nan 8.280 nan 0.000 0.514 166 I N 1.195 121.808 120.570 0.073 0.000 2.813 166 I HA 0.034 4.147 4.170 -0.095 0.000 0.287 166 I C 0.353 176.600 176.117 0.218 0.000 1.196 166 I CA 1.136 62.526 61.300 0.149 0.000 1.421 166 I CB 0.802 38.912 38.000 0.183 0.000 1.365 166 I HN 0.033 nan 8.210 nan 0.000 0.591 167 T N 6.099 120.808 114.554 0.259 0.000 2.840 167 T HA 0.293 4.585 4.350 -0.095 0.000 0.317 167 T C -1.070 173.666 174.700 0.060 0.000 1.401 167 T CA -0.975 61.263 62.100 0.231 0.000 1.028 167 T CB 0.817 69.755 68.868 0.115 0.000 1.317 167 T HN 0.641 nan 8.240 nan 0.000 0.495 168 K N 2.331 122.649 120.400 -0.136 0.000 2.292 168 K HA 0.311 4.574 4.320 -0.095 0.000 0.290 168 K C 1.357 177.791 176.600 -0.277 0.000 1.083 168 K CA 0.156 56.086 56.287 -0.595 0.000 0.918 168 K CB 0.322 32.504 32.500 -0.529 0.000 1.089 168 K HN 0.742 nan 8.250 nan 0.000 0.473 169 T N 0.555 114.961 114.554 -0.247 0.000 3.057 169 T HA 0.040 4.333 4.350 -0.095 0.000 0.254 169 T C 0.551 175.184 174.700 -0.111 0.000 1.094 169 T CA -0.030 61.994 62.100 -0.126 0.000 1.088 169 T CB 0.067 68.886 68.868 -0.081 0.000 0.934 169 T HN 0.413 nan 8.240 nan 0.000 0.497 170 N N -0.066 118.547 118.700 -0.145 0.000 2.238 170 N HA 0.563 5.246 4.740 -0.095 0.000 0.302 170 N C 0.959 176.409 175.510 -0.101 0.000 1.072 170 N CA 0.115 53.108 53.050 -0.096 0.000 0.792 170 N CB 2.182 40.627 38.487 -0.070 0.000 1.425 170 N HN 0.111 nan 8.380 nan 0.000 0.478 171 A N 1.934 124.716 122.820 -0.065 0.000 1.972 171 A HA -0.044 4.219 4.320 -0.095 0.000 0.219 171 A C 1.064 178.630 177.584 -0.030 0.000 1.169 171 A CA 1.694 53.701 52.037 -0.051 0.000 0.635 171 A CB -0.008 18.969 19.000 -0.039 0.000 0.810 171 A HN 0.618 nan 8.150 nan 0.000 0.446 172 S N -1.423 114.265 115.700 -0.019 0.000 2.993 172 S HA 0.139 4.552 4.470 -0.095 0.000 0.257 172 S C 0.284 174.895 174.600 0.018 0.000 0.997 172 S CA 0.149 58.356 58.200 0.011 0.000 1.191 172 S CB 0.264 63.474 63.200 0.017 0.000 1.143 172 S HN 0.733 nan 8.310 nan 0.000 0.655 173 T N -0.069 114.485 114.554 0.001 0.000 2.934 173 T HA 0.602 4.895 4.350 -0.095 0.000 0.283 173 T C 1.244 175.961 174.700 0.029 0.000 1.005 173 T CA -0.799 61.309 62.100 0.013 0.000 1.041 173 T CB 0.821 69.691 68.868 0.004 0.000 1.042 173 T HN 0.023 nan 8.240 nan 0.000 0.505 174 L N 0.723 121.971 121.223 0.041 0.000 2.141 174 L HA -0.015 4.267 4.340 -0.095 0.000 0.209 174 L C 1.941 178.861 176.870 0.083 0.000 1.094 174 L CA 1.329 56.206 54.840 0.063 0.000 0.763 174 L CB -0.423 41.664 42.059 0.046 0.000 0.908 174 L HN 0.820 nan 8.230 nan 0.000 0.437 175 D N -1.944 118.493 120.400 0.062 0.000 2.370 175 D HA -0.082 4.501 4.640 -0.095 0.000 0.230 175 D C 1.610 177.954 176.300 0.074 0.000 1.143 175 D CA 0.273 54.322 54.000 0.081 0.000 0.834 175 D CB 0.097 40.935 40.800 0.063 0.000 0.944 175 D HN 0.019 nan 8.370 nan 0.000 0.504 176 T N -0.288 114.275 114.554 0.016 0.000 2.759 176 T HA -0.133 4.160 4.350 -0.095 0.000 0.269 176 T C 0.367 174.957 174.700 -0.183 0.000 1.042 176 T CA 0.641 62.665 62.100 -0.127 0.000 1.140 176 T CB -0.477 68.229 68.868 -0.269 0.000 0.864 176 T HN 0.105 nan 8.240 nan 0.000 0.455 177 F N 2.800 122.807 119.950 0.096 0.000 2.502 177 F HA 0.436 4.906 4.527 -0.095 0.000 0.371 177 F C 1.015 176.939 175.800 0.206 0.000 1.083 177 F CA -0.151 57.926 58.000 0.127 0.000 1.174 177 F CB 0.398 39.475 39.000 0.128 0.000 1.096 177 F HN 0.006 nan 8.300 nan 0.000 0.545 178 R N 1.953 122.589 120.500 0.228 0.000 2.764 178 R HA 0.806 5.089 4.340 -0.095 0.000 0.270 178 R C -1.391 174.877 176.300 -0.055 0.000 1.014 178 R CA -1.360 54.781 56.100 0.069 0.000 0.904 178 R CB 1.958 32.271 30.300 0.021 0.000 1.236 178 R HN 0.482 nan 8.270 nan 0.000 0.466 179 A N 1.572 124.249 122.820 -0.239 0.000 2.893 179 A HA 0.258 4.521 4.320 -0.095 0.000 0.333 179 A C 0.052 177.493 177.584 -0.237 0.000 1.152 179 A CA -0.718 51.204 52.037 -0.192 0.000 0.782 179 A CB 0.093 18.991 19.000 -0.171 0.000 1.108 179 A HN 0.756 nan 8.150 nan 0.000 0.469 180 N N 0.988 119.588 118.700 -0.167 0.000 2.069 180 N HA -0.194 4.489 4.740 -0.095 0.000 0.196 180 N C 1.022 176.440 175.510 -0.153 0.000 1.024 180 N CA 1.882 54.847 53.050 -0.143 0.000 0.869 180 N CB 0.233 38.662 38.487 -0.097 0.000 1.035 180 N HN 0.719 nan 8.380 nan 0.000 0.434 181 E N 0.275 120.371 120.200 -0.174 0.000 2.340 181 E HA -0.005 4.287 4.350 -0.095 0.000 0.194 181 E C 0.931 177.387 176.600 -0.240 0.000 0.996 181 E CA 0.435 56.728 56.400 -0.179 0.000 0.869 181 E CB 0.199 29.798 29.700 -0.169 0.000 0.835 181 E HN 0.454 nan 8.360 nan 0.000 0.493 182 E N -0.024 119.981 120.200 -0.324 0.000 2.473 182 E HA 0.234 4.527 4.350 -0.095 0.000 0.204 182 E C 0.840 177.296 176.600 -0.241 0.000 0.994 182 E CA 0.468 56.623 56.400 -0.408 0.000 0.945 182 E CB 0.679 29.848 29.700 -0.885 0.000 0.990 182 E HN 0.206 nan 8.360 nan 0.000 0.493 183 G N 0.361 109.005 108.800 -0.259 0.000 2.752 183 G HA2 -0.303 3.600 3.960 -0.095 0.000 0.234 183 G HA3 -0.303 3.600 3.960 -0.095 0.000 0.234 183 G C -0.759 173.969 174.900 -0.287 0.000 1.367 183 G CA -0.382 44.546 45.100 -0.287 0.000 0.879 183 G HN 0.175 nan 8.290 nan 0.000 0.563 184 Y N -0.977 119.361 120.300 0.063 0.000 2.376 184 Y HA 0.521 5.013 4.550 -0.096 0.000 0.325 184 Y C 1.495 177.465 175.900 0.117 0.000 1.199 184 Y CA -0.966 57.188 58.100 0.089 0.000 1.206 184 Y CB 1.325 39.826 38.460 0.069 0.000 1.229 184 Y HN 0.380 nan 8.280 nan 0.000 0.480 185 L N 1.492 122.907 121.223 0.321 0.000 2.201 185 L HA 0.114 4.396 4.340 -0.095 0.000 0.212 185 L C 0.962 178.037 176.870 0.341 0.000 1.105 185 L CA 1.393 56.412 54.840 0.298 0.000 0.775 185 L CB -0.969 41.263 42.059 0.289 0.000 0.913 185 L HN 0.877 nan 8.230 nan 0.000 0.440 186 G N -2.394 106.557 108.800 0.252 0.000 2.430 186 G HA2 0.510 4.412 3.960 -0.095 0.000 0.300 186 G HA3 0.510 4.412 3.960 -0.095 0.000 0.300 186 G C -1.783 173.111 174.900 -0.009 0.000 1.330 186 G CA 0.070 45.225 45.100 0.091 0.000 0.813 186 G HN 0.158 nan 8.290 nan 0.000 0.487 187 V N -2.599 117.281 119.914 -0.057 0.000 3.130 187 V HA 0.902 4.965 4.120 -0.095 0.000 0.310 187 V C -1.043 175.031 176.094 -0.034 0.000 1.158 187 V CA -1.310 60.941 62.300 -0.082 0.000 1.029 187 V CB 1.873 33.651 31.823 -0.076 0.000 1.057 187 V HN 0.822 nan 8.190 nan 0.000 0.436 188 I N 3.549 124.094 120.570 -0.041 0.000 2.411 188 I HA 0.618 4.731 4.170 -0.095 0.000 0.284 188 I C -0.885 175.251 176.117 0.031 0.000 1.012 188 I CA -0.203 61.096 61.300 -0.001 0.000 1.119 188 I CB 1.615 39.586 38.000 -0.049 0.000 1.261 188 I HN 0.410 nan 8.210 nan 0.000 0.448 189 I N 4.752 125.398 120.570 0.125 0.000 2.533 189 I HA 0.406 4.519 4.170 -0.095 0.000 0.290 189 I C 0.923 177.116 176.117 0.126 0.000 1.056 189 I CA -0.659 60.692 61.300 0.086 0.000 1.057 189 I CB 1.469 39.478 38.000 0.016 0.000 1.240 189 I HN 0.788 nan 8.210 nan 0.000 0.423 190 G N 6.155 114.990 108.800 0.059 0.000 2.323 190 G HA2 -0.313 3.590 3.960 -0.095 0.000 0.292 190 G HA3 -0.313 3.590 3.960 -0.095 0.000 0.292 190 G C 0.546 175.470 174.900 0.040 0.000 1.040 190 G CA 0.540 45.671 45.100 0.051 0.000 0.942 190 G HN 0.827 nan 8.290 nan 0.000 0.506 191 N N -2.004 116.708 118.700 0.020 0.000 2.741 191 N HA -0.199 4.484 4.740 -0.095 0.000 0.250 191 N C 0.352 175.846 175.510 -0.027 0.000 1.115 191 N CA 2.011 55.058 53.050 -0.004 0.000 0.724 191 N CB -0.672 37.811 38.487 -0.006 0.000 1.090 191 N HN 1.125 nan 8.380 nan 0.000 0.558 192 R N 0.405 120.890 120.500 -0.025 0.000 2.621 192 R HA 0.588 4.871 4.340 -0.095 0.000 0.284 192 R C -0.740 175.432 176.300 -0.214 0.000 0.998 192 R CA -0.596 55.415 56.100 -0.148 0.000 0.895 192 R CB 1.239 31.413 30.300 -0.211 0.000 1.195 192 R HN 0.065 nan 8.270 nan 0.000 0.450 193 I N 4.171 124.550 120.570 -0.320 0.000 2.365 193 I HA 0.238 4.351 4.170 -0.095 0.000 0.291 193 I C -0.894 174.917 176.117 -0.509 0.000 1.004 193 I CA -0.584 60.508 61.300 -0.346 0.000 1.311 193 I CB 1.013 38.801 38.000 -0.354 0.000 1.401 193 I HN 0.580 nan 8.210 nan 0.000 0.491 194 Y N 5.768 125.922 120.300 -0.244 0.000 2.464 194 Y HA 0.364 4.857 4.550 -0.096 0.000 0.326 194 Y C -0.604 175.194 175.900 -0.170 0.000 0.969 194 Y CA -0.669 57.350 58.100 -0.136 0.000 1.270 194 Y CB 0.659 39.076 38.460 -0.071 0.000 1.103 194 Y HN 0.352 nan 8.280 nan 0.000 0.491 195 Y N 2.810 123.178 120.300 0.114 0.000 2.336 195 Y HA 0.139 4.631 4.550 -0.096 0.000 0.335 195 Y C 1.127 177.093 175.900 0.109 0.000 1.046 195 Y CA -0.173 57.985 58.100 0.097 0.000 1.198 195 Y CB 1.159 39.654 38.460 0.059 0.000 1.182 195 Y HN 0.658 nan 8.280 nan 0.000 0.502 196 Q N 1.485 121.460 119.800 0.291 0.000 2.387 196 Q HA 0.178 4.461 4.340 -0.095 0.000 0.208 196 Q C -0.182 175.921 176.000 0.171 0.000 0.935 196 Q CA 0.424 56.346 55.803 0.199 0.000 0.891 196 Q CB 0.617 29.457 28.738 0.170 0.000 1.007 196 Q HN 0.571 nan 8.270 nan 0.000 0.548 197 N N 0.220 119.035 118.700 0.192 0.000 2.509 197 N HA 0.420 5.103 4.740 -0.095 0.000 0.280 197 N C -1.200 174.390 175.510 0.134 0.000 1.306 197 N CA -0.515 52.623 53.050 0.146 0.000 0.782 197 N CB 2.001 40.574 38.487 0.144 0.000 1.493 197 N HN -0.071 nan 8.380 nan 0.000 0.498 198 R N 1.085 121.649 120.500 0.107 0.000 2.513 198 R HA 0.447 4.730 4.340 -0.095 0.000 0.301 198 R C -0.081 176.297 176.300 0.130 0.000 0.968 198 R CA -0.698 55.455 56.100 0.089 0.000 0.872 198 R CB 1.743 32.078 30.300 0.058 0.000 1.177 198 R HN 0.627 nan 8.270 nan 0.000 0.444 199 I N -0.637 120.023 120.570 0.150 0.000 2.692 199 I HA 0.099 4.212 4.170 -0.095 0.000 0.284 199 I C 0.154 176.377 176.117 0.177 0.000 1.159 199 I CA 0.118 61.535 61.300 0.195 0.000 1.423 199 I CB 0.580 38.639 38.000 0.097 0.000 1.380 199 I HN 0.392 nan 8.210 nan 0.000 0.580 200 D N 5.942 126.452 120.400 0.184 0.000 2.943 200 D HA 0.283 4.865 4.640 -0.095 0.000 0.249 200 D C -0.639 175.729 176.300 0.113 0.000 1.231 200 D CA -0.062 54.012 54.000 0.123 0.000 0.979 200 D CB 0.145 41.007 40.800 0.103 0.000 1.053 200 D HN 0.432 nan 8.370 nan 0.000 0.504 201 K N 0.323 120.788 120.400 0.108 0.000 2.533 201 K HA 0.405 4.668 4.320 -0.095 0.000 0.272 201 K C -0.347 176.236 176.600 -0.028 0.000 0.985 201 K CA -0.805 55.518 56.287 0.060 0.000 0.876 201 K CB 1.496 34.070 32.500 0.123 0.000 1.452 201 K HN 0.082 nan 8.250 nan 0.000 0.439 202 L N 2.072 123.157 121.223 -0.230 0.000 2.395 202 L HA 0.353 4.636 4.340 -0.095 0.000 0.269 202 L C 0.106 176.840 176.870 -0.226 0.000 1.133 202 L CA -0.009 54.569 54.840 -0.436 0.000 0.812 202 L CB 0.226 41.757 42.059 -0.880 0.000 1.125 202 L HN 0.785 nan 8.230 nan 0.000 0.452 203 H N -1.277 117.684 119.070 -0.182 0.000 2.917 203 H HA 0.314 4.812 4.556 -0.096 0.000 0.299 203 H C 0.267 175.474 175.328 -0.203 0.000 1.418 203 H CA -0.504 55.380 56.048 -0.273 0.000 1.138 203 H CB 0.283 29.610 29.762 -0.724 0.000 1.830 203 H HN 0.655 nan 8.280 nan 0.000 0.514 204 T N -1.971 112.578 114.554 -0.008 0.000 9.697 204 T HA -0.422 3.871 4.350 -0.095 0.000 0.301 204 T C 1.882 176.564 174.700 -0.030 0.000 1.577 204 T CA 4.251 66.359 62.100 0.014 0.000 1.753 204 T CB -2.521 66.413 68.868 0.110 0.000 2.069 204 T HN 1.592 nan 8.240 nan 0.000 0.499 205 T N -0.003 114.529 114.554 -0.037 0.000 2.977 205 T HA -0.025 4.268 4.350 -0.095 0.000 0.271 205 T C 1.839 176.485 174.700 -0.090 0.000 1.105 205 T CA 1.554 63.619 62.100 -0.058 0.000 1.116 205 T CB -0.437 68.401 68.868 -0.050 0.000 0.878 205 T HN 0.780 nan 8.240 nan 0.000 0.509 206 R N 0.750 121.165 120.500 -0.143 0.000 2.393 206 R HA 0.338 4.621 4.340 -0.095 0.000 0.244 206 R C 0.695 176.941 176.300 -0.091 0.000 0.920 206 R CA -0.149 55.864 56.100 -0.145 0.000 1.076 206 R CB 0.437 30.603 30.300 -0.224 0.000 1.119 206 R HN 0.302 nan 8.270 nan 0.000 0.524 207 S N 0.505 116.185 115.700 -0.033 0.000 2.565 207 S HA 0.107 4.519 4.470 -0.095 0.000 0.274 207 S C 1.291 175.811 174.600 -0.135 0.000 1.309 207 S CA -0.716 57.516 58.200 0.054 0.000 1.043 207 S CB 1.472 64.735 63.200 0.105 0.000 0.939 207 S HN 0.144 nan 8.310 nan 0.000 0.504 208 V N 2.834 122.530 119.914 -0.364 0.000 3.649 208 V HA 0.415 4.478 4.120 -0.095 0.000 0.275 208 V C 0.245 176.007 176.094 -0.554 0.000 1.281 208 V CA 0.218 62.252 62.300 -0.443 0.000 1.143 208 V CB -1.194 30.355 31.823 -0.455 0.000 0.892 208 V HN 0.739 nan 8.190 nan 0.000 0.441 209 F N 2.844 122.637 119.950 -0.261 0.000 2.679 209 F HA 0.387 4.856 4.527 -0.096 0.000 0.351 209 F C 0.659 176.335 175.800 -0.207 0.000 1.279 209 F CA -0.490 57.329 58.000 -0.302 0.000 1.227 209 F CB -0.318 38.397 39.000 -0.475 0.000 1.623 209 F HN 0.127 nan 8.300 nan 0.000 0.666 210 D N 2.369 122.756 120.400 -0.021 0.000 2.325 210 D HA 0.165 4.747 4.640 -0.095 0.000 0.251 210 D C 0.446 176.757 176.300 0.018 0.000 1.196 210 D CA -0.283 53.711 54.000 -0.010 0.000 0.866 210 D CB 1.351 42.139 40.800 -0.019 0.000 1.101 210 D HN 0.264 nan 8.370 nan 0.000 0.476 211 V N 1.597 121.526 119.914 0.026 0.000 3.085 211 V HA 0.408 4.471 4.120 -0.095 0.000 0.345 211 V C 0.585 176.719 176.094 0.066 0.000 1.397 211 V CA -0.711 61.623 62.300 0.057 0.000 1.165 211 V CB -0.762 31.115 31.823 0.091 0.000 1.153 211 V HN 0.291 nan 8.190 nan 0.000 0.495 212 R N 1.232 121.760 120.500 0.047 0.000 2.389 212 R HA 0.552 4.835 4.340 -0.095 0.000 0.295 212 R C 1.422 177.747 176.300 0.042 0.000 1.075 212 R CA 0.758 56.885 56.100 0.045 0.000 1.005 212 R CB 0.914 31.233 30.300 0.032 0.000 0.987 212 R HN 0.666 nan 8.270 nan 0.000 0.452 213 G N 2.173 110.999 108.800 0.044 0.000 2.258 213 G HA2 -0.263 3.640 3.960 -0.095 0.000 0.233 213 G HA3 -0.263 3.640 3.960 -0.095 0.000 0.233 213 G C 0.172 175.098 174.900 0.044 0.000 1.006 213 G CA -0.506 44.617 45.100 0.039 0.000 0.620 213 G HN 0.421 nan 8.290 nan 0.000 0.511 214 L N 1.637 122.893 121.223 0.055 0.000 2.397 214 L HA 0.492 4.775 4.340 -0.095 0.000 0.271 214 L C 1.883 178.788 176.870 0.058 0.000 1.148 214 L CA 0.644 55.520 54.840 0.060 0.000 0.825 214 L CB 1.217 43.322 42.059 0.077 0.000 1.117 214 L HN 0.400 nan 8.230 nan 0.000 0.456 215 T N -3.528 111.054 114.554 0.048 0.000 2.975 215 T HA 0.177 4.470 4.350 -0.095 0.000 0.257 215 T C 0.452 175.172 174.700 0.033 0.000 1.003 215 T CA 0.208 62.332 62.100 0.039 0.000 0.932 215 T CB 0.347 69.232 68.868 0.029 0.000 1.087 215 T HN 0.628 nan 8.240 nan 0.000 0.512 216 S N 0.268 115.992 115.700 0.040 0.000 2.638 216 S HA 0.806 5.219 4.470 -0.095 0.000 0.274 216 S C -1.503 173.128 174.600 0.052 0.000 1.157 216 S CA -1.076 57.145 58.200 0.035 0.000 0.826 216 S CB 1.544 64.761 63.200 0.029 0.000 1.139 216 S HN 0.260 nan 8.310 nan 0.000 0.474 217 L N 0.462 121.715 121.223 0.050 0.000 2.323 217 L HA 0.649 4.931 4.340 -0.095 0.000 0.265 217 L C -2.634 174.269 176.870 0.056 0.000 1.012 217 L CA -2.531 52.349 54.840 0.067 0.000 0.820 217 L CB 1.677 43.791 42.059 0.092 0.000 1.334 217 L HN 0.471 nan 8.230 nan 0.000 0.427 218 P HA 0.006 nan 4.420 nan 0.000 0.265 218 P C -0.971 176.362 177.300 0.055 0.000 1.193 218 P CA -0.155 62.979 63.100 0.056 0.000 0.765 218 P CB 0.404 32.139 31.700 0.059 0.000 0.823 219 K N 2.452 122.884 120.400 0.052 0.000 2.379 219 K HA 0.290 4.553 4.320 -0.095 0.000 0.284 219 K C -1.084 175.549 176.600 0.054 0.000 1.044 219 K CA -0.159 56.159 56.287 0.051 0.000 0.974 219 K CB 0.182 32.714 32.500 0.053 0.000 0.962 219 K HN 0.173 nan 8.250 nan 0.000 0.474 220 V N 4.665 124.610 119.914 0.052 0.000 2.569 220 V HA 0.231 4.294 4.120 -0.095 0.000 0.301 220 V C -0.843 175.279 176.094 0.046 0.000 1.044 220 V CA -0.993 61.340 62.300 0.057 0.000 0.874 220 V CB 1.899 33.766 31.823 0.072 0.000 1.002 220 V HN 0.836 nan 8.190 nan 0.000 0.424 221 D N 3.330 123.752 120.400 0.037 0.000 2.340 221 D HA 0.654 5.237 4.640 -0.095 0.000 0.243 221 D C -0.608 175.708 176.300 0.026 0.000 0.988 221 D CA -0.295 53.717 54.000 0.020 0.000 0.959 221 D CB 2.781 43.578 40.800 -0.005 0.000 1.226 221 D HN 0.337 nan 8.370 nan 0.000 0.509 222 I N 1.517 122.102 120.570 0.024 0.000 2.406 222 I HA 0.301 4.414 4.170 -0.095 0.000 0.290 222 I C -0.469 175.671 176.117 0.038 0.000 0.999 222 I CA -0.591 60.737 61.300 0.047 0.000 1.124 222 I CB 1.374 39.413 38.000 0.065 0.000 1.289 222 I HN 0.015 nan 8.210 nan 0.000 0.441 223 L N 5.969 127.223 121.223 0.052 0.000 2.329 223 L HA 0.457 4.740 4.340 -0.095 0.000 0.279 223 L C -0.780 176.223 176.870 0.221 0.000 1.014 223 L CA -0.892 53.981 54.840 0.055 0.000 0.814 223 L CB 1.726 43.674 42.059 -0.185 0.000 1.257 223 L HN 0.422 nan 8.230 nan 0.000 0.424 224 Y N 0.846 121.216 120.300 0.115 0.000 2.307 224 Y HA 0.529 5.022 4.550 -0.096 0.000 0.324 224 Y C 0.631 176.726 175.900 0.325 0.000 1.238 224 Y CA -0.283 57.911 58.100 0.157 0.000 1.280 224 Y CB 1.774 40.319 38.460 0.142 0.000 1.248 224 Y HN 0.526 nan 8.280 nan 0.000 0.508 225 G N 4.036 112.764 108.800 -0.121 0.000 2.372 225 G HA2 0.534 4.436 3.960 -0.095 0.000 0.323 225 G HA3 0.534 4.436 3.960 -0.095 0.000 0.323 225 G C -2.111 172.860 174.900 0.118 0.000 1.152 225 G CA -0.393 44.729 45.100 0.036 0.000 0.906 225 G HN 0.689 nan 8.290 nan 0.000 0.460 226 Y N -1.570 118.757 120.300 0.045 0.000 2.741 226 Y HA 0.482 4.975 4.550 -0.096 0.000 0.339 226 Y C -0.338 175.606 175.900 0.073 0.000 1.226 226 Y CA -1.637 56.499 58.100 0.059 0.000 1.072 226 Y CB 0.473 39.027 38.460 0.157 0.000 1.331 226 Y HN 0.515 nan 8.280 nan 0.000 0.453 227 Q N 1.836 121.738 119.800 0.170 0.000 2.315 227 Q HA 0.105 4.388 4.340 -0.095 0.000 0.289 227 Q C -0.565 175.446 176.000 0.018 0.000 1.044 227 Q CA 1.354 57.198 55.803 0.069 0.000 0.920 227 Q CB 0.077 28.877 28.738 0.104 0.000 1.214 227 Q HN 0.764 nan 8.270 nan 0.000 0.392 228 D N 0.901 121.269 120.400 -0.052 0.000 3.041 228 D HA -0.138 4.444 4.640 -0.095 0.000 0.220 228 D C -0.698 175.481 176.300 -0.203 0.000 1.157 228 D CA 1.167 55.134 54.000 -0.054 0.000 0.876 228 D CB -0.894 39.939 40.800 0.056 0.000 1.107 228 D HN 0.744 nan 8.370 nan 0.000 0.422 229 D N 0.742 120.847 120.400 -0.491 0.000 2.493 229 D HA 0.124 4.707 4.640 -0.095 0.000 0.240 229 D C -2.120 174.029 176.300 -0.253 0.000 1.142 229 D CA -0.807 52.764 54.000 -0.714 0.000 0.872 229 D CB 0.340 40.709 40.800 -0.718 0.000 1.173 229 D HN 0.119 nan 8.370 nan 0.000 0.467 230 P HA 0.083 nan 4.420 nan 0.000 0.280 230 P C 0.322 177.557 177.300 -0.109 0.000 1.244 230 P CA -0.297 62.715 63.100 -0.147 0.000 0.784 230 P CB 1.465 32.955 31.700 -0.349 0.000 0.913 231 E N 3.055 123.257 120.200 0.003 0.000 2.152 231 E HA -0.200 4.093 4.350 -0.095 0.000 0.192 231 E C 1.536 178.216 176.600 0.133 0.000 0.983 231 E CA 0.811 57.258 56.400 0.078 0.000 0.818 231 E CB -0.477 29.242 29.700 0.032 0.000 0.758 231 E HN 0.593 nan 8.360 nan 0.000 0.467 232 Y N -0.346 120.027 120.300 0.122 0.000 2.384 232 Y HA -0.103 4.389 4.550 -0.096 0.000 0.289 232 Y C 1.671 177.632 175.900 0.102 0.000 1.152 232 Y CA 0.646 58.807 58.100 0.102 0.000 1.258 232 Y CB -0.356 38.147 38.460 0.070 0.000 0.979 232 Y HN -0.014 nan 8.280 nan 0.000 0.549 233 L N -0.929 120.056 121.223 -0.396 0.000 2.217 233 L HA -0.139 4.144 4.340 -0.095 0.000 0.211 233 L C 1.895 178.680 176.870 -0.142 0.000 1.107 233 L CA 1.057 55.736 54.840 -0.269 0.000 0.783 233 L CB -0.536 41.279 42.059 -0.406 0.000 0.919 233 L HN 0.256 nan 8.230 nan 0.000 0.442 234 Y N 0.062 120.327 120.300 -0.059 0.000 2.220 234 Y HA -0.207 4.287 4.550 -0.095 0.000 0.291 234 Y C 2.454 178.371 175.900 0.027 0.000 1.129 234 Y CA 1.029 59.119 58.100 -0.018 0.000 1.161 234 Y CB -0.326 38.108 38.460 -0.044 0.000 0.997 234 Y HN 0.176 nan 8.280 nan 0.000 0.522 235 D N -0.067 120.459 120.400 0.210 0.000 2.123 235 D HA -0.202 4.381 4.640 -0.095 0.000 0.196 235 D C 2.266 178.664 176.300 0.163 0.000 0.992 235 D CA 1.508 55.608 54.000 0.167 0.000 0.833 235 D CB -0.542 40.361 40.800 0.171 0.000 0.954 235 D HN 0.346 nan 8.370 nan 0.000 0.455 236 A N 1.098 124.023 122.820 0.176 0.000 1.902 236 A HA -0.055 4.208 4.320 -0.095 0.000 0.217 236 A C 2.341 180.036 177.584 0.184 0.000 1.181 236 A CA 2.335 54.487 52.037 0.192 0.000 0.623 236 A CB -0.742 18.352 19.000 0.157 0.000 0.818 236 A HN 0.244 nan 8.150 nan 0.000 0.443 237 A N 0.020 122.895 122.820 0.091 0.000 1.877 237 A HA -0.091 4.172 4.320 -0.095 0.000 0.216 237 A C 2.125 179.782 177.584 0.122 0.000 1.186 237 A CA 1.553 53.634 52.037 0.072 0.000 0.620 237 A CB -0.650 18.353 19.000 0.004 0.000 0.822 237 A HN 0.507 nan 8.150 nan 0.000 0.443 238 I N -0.556 120.085 120.570 0.119 0.000 2.179 238 I HA -0.322 3.791 4.170 -0.095 0.000 0.242 238 I C 2.802 178.978 176.117 0.100 0.000 1.088 238 I CA 1.843 63.205 61.300 0.103 0.000 1.357 238 I CB -0.446 37.611 38.000 0.095 0.000 1.051 238 I HN 0.523 nan 8.210 nan 0.000 0.409 239 Q N 0.610 120.483 119.800 0.122 0.000 2.181 239 Q HA -0.255 4.028 4.340 -0.095 0.000 0.205 239 Q C 1.387 177.385 176.000 -0.002 0.000 0.980 239 Q CA 1.766 57.611 55.803 0.070 0.000 0.862 239 Q CB -0.046 28.752 28.738 0.100 0.000 0.905 239 Q HN 0.600 nan 8.270 nan 0.000 0.429 240 H N -1.441 117.650 119.070 0.035 0.000 2.524 240 H HA 0.252 4.750 4.556 -0.096 0.000 0.280 240 H C 0.627 175.972 175.328 0.028 0.000 1.018 240 H CA 0.644 56.710 56.048 0.030 0.000 1.165 240 H CB 0.535 30.314 29.762 0.029 0.000 1.411 240 H HN 0.477 nan 8.280 nan 0.000 0.569 241 G N 1.015 109.873 108.800 0.098 0.000 2.221 241 G HA2 -0.292 3.611 3.960 -0.095 0.000 0.265 241 G HA3 -0.292 3.611 3.960 -0.095 0.000 0.265 241 G C 0.413 175.358 174.900 0.074 0.000 1.041 241 G CA 0.279 45.420 45.100 0.069 0.000 0.807 241 G HN 0.495 nan 8.290 nan 0.000 0.502 242 V N -2.803 117.162 119.914 0.084 0.000 2.763 242 V HA 0.511 4.574 4.120 -0.095 0.000 0.306 242 V C 1.363 177.494 176.094 0.061 0.000 1.059 242 V CA 0.212 62.553 62.300 0.069 0.000 1.138 242 V CB 1.209 33.069 31.823 0.062 0.000 0.940 242 V HN 0.106 nan 8.190 nan 0.000 0.489 243 K N 2.861 123.296 120.400 0.058 0.000 2.356 243 K HA 0.331 4.593 4.320 -0.095 0.000 0.195 243 K C 0.658 177.293 176.600 0.058 0.000 1.037 243 K CA 1.023 57.344 56.287 0.056 0.000 1.014 243 K CB 0.673 33.208 32.500 0.057 0.000 0.815 243 K HN 1.027 nan 8.250 nan 0.000 0.507 244 G N 0.451 109.287 108.800 0.060 0.000 2.718 244 G HA2 0.640 4.542 3.960 -0.095 0.000 0.295 244 G HA3 0.640 4.542 3.960 -0.095 0.000 0.295 244 G C -1.429 173.508 174.900 0.060 0.000 1.421 244 G CA -0.621 44.516 45.100 0.061 0.000 0.902 244 G HN -0.012 nan 8.290 nan 0.000 0.501 245 I N 1.046 121.653 120.570 0.062 0.000 2.478 245 I HA 0.326 4.439 4.170 -0.095 0.000 0.287 245 I C -0.534 175.634 176.117 0.084 0.000 1.042 245 I CA -1.007 60.332 61.300 0.064 0.000 1.067 245 I CB 2.398 40.440 38.000 0.070 0.000 1.233 245 I HN 0.138 nan 8.210 nan 0.000 0.431 246 V N 6.479 126.448 119.914 0.091 0.000 2.407 246 V HA 0.197 4.260 4.120 -0.095 0.000 0.278 246 V C -0.807 175.382 176.094 0.158 0.000 1.037 246 V CA -0.565 61.803 62.300 0.112 0.000 0.900 246 V CB 1.350 33.240 31.823 0.112 0.000 0.983 246 V HN 0.474 nan 8.190 nan 0.000 0.459 247 Y N 4.982 125.300 120.300 0.031 0.000 2.385 247 Y HA 0.626 5.118 4.550 -0.096 0.000 0.341 247 Y C 0.451 176.362 175.900 0.018 0.000 0.965 247 Y CA -1.417 56.704 58.100 0.035 0.000 1.180 247 Y CB 1.039 39.537 38.460 0.063 0.000 1.139 247 Y HN 0.660 nan 8.280 nan 0.000 0.502 248 A N 6.062 128.700 122.820 -0.303 0.000 2.990 248 A HA 0.493 4.756 4.320 -0.095 0.000 0.282 248 A C 0.819 177.895 177.584 -0.846 0.000 1.688 248 A CA 0.189 51.998 52.037 -0.381 0.000 1.391 248 A CB -1.222 17.712 19.000 -0.111 0.000 1.112 248 A HN 0.987 nan 8.150 nan 0.000 0.588 249 G N 1.013 109.152 108.800 -1.103 0.000 2.599 249 G HA2 0.455 4.358 3.960 -0.095 0.000 0.264 249 G HA3 0.455 4.358 3.960 -0.095 0.000 0.264 249 G C 0.252 174.854 174.900 -0.497 0.000 1.200 249 G CA -0.788 43.603 45.100 -1.183 0.000 0.896 249 G HN 0.622 nan 8.290 nan 0.000 0.536 250 M N 1.354 120.790 119.600 -0.274 0.000 2.228 250 M HA 0.315 4.737 4.480 -0.095 0.000 0.351 250 M C 1.439 177.689 176.300 -0.082 0.000 1.233 250 M CA 1.038 56.257 55.300 -0.134 0.000 1.129 250 M CB 0.434 33.014 32.600 -0.032 0.000 1.604 250 M HN 1.044 nan 8.290 nan 0.000 0.457 251 G N 2.427 111.183 108.800 -0.072 0.000 2.634 251 G HA2 -0.309 3.593 3.960 -0.095 0.000 0.309 251 G HA3 -0.309 3.593 3.960 -0.095 0.000 0.309 251 G C 0.228 175.103 174.900 -0.041 0.000 1.265 251 G CA 0.162 45.236 45.100 -0.043 0.000 0.998 251 G HN 1.101 nan 8.290 nan 0.000 0.551 252 A N 0.828 123.640 122.820 -0.014 0.000 3.074 252 A HA 0.621 4.884 4.320 -0.095 0.000 0.251 252 A C 1.951 179.547 177.584 0.020 0.000 1.695 252 A CA 1.342 53.379 52.037 0.000 0.000 1.343 252 A CB -1.340 17.666 19.000 0.010 0.000 1.078 252 A HN 2.803 nan 8.150 nan 0.000 0.644 253 G N 0.788 109.591 108.800 0.006 0.000 2.249 253 G HA2 -0.247 3.656 3.960 -0.095 0.000 0.273 253 G HA3 -0.247 3.656 3.960 -0.095 0.000 0.273 253 G C 0.467 175.483 174.900 0.194 0.000 1.036 253 G CA 0.600 45.752 45.100 0.087 0.000 0.824 253 G HN 1.799 nan 8.290 nan 0.000 0.504 254 S N -1.545 114.231 115.700 0.127 0.000 2.572 254 S HA 0.619 5.032 4.470 -0.095 0.000 0.279 254 S C 0.179 174.894 174.600 0.193 0.000 1.341 254 S CA -0.047 58.220 58.200 0.112 0.000 1.043 254 S CB 2.473 65.706 63.200 0.054 0.000 0.887 254 S HN 1.164 nan 8.310 nan 0.000 0.516 255 V N 2.545 122.501 119.914 0.070 0.000 2.656 255 V HA 0.579 4.642 4.120 -0.095 0.000 0.307 255 V C 0.546 176.608 176.094 -0.054 0.000 1.051 255 V CA -0.750 61.535 62.300 -0.026 0.000 0.893 255 V CB 1.479 33.191 31.823 -0.186 0.000 0.999 255 V HN 1.158 nan 8.190 nan 0.000 0.426 256 S N 2.973 118.635 115.700 -0.063 0.000 2.624 256 S HA 0.273 4.686 4.470 -0.095 0.000 0.263 256 S C 1.448 175.984 174.600 -0.106 0.000 1.287 256 S CA 0.026 58.185 58.200 -0.069 0.000 0.990 256 S CB 1.444 64.604 63.200 -0.067 0.000 0.950 256 S HN 1.298 nan 8.310 nan 0.000 0.561 257 V N -0.272 119.591 119.914 -0.085 0.000 2.469 257 V HA -0.174 3.889 4.120 -0.095 0.000 0.251 257 V C 2.452 178.472 176.094 -0.124 0.000 1.064 257 V CA 1.736 63.981 62.300 -0.093 0.000 1.066 257 V CB -1.315 30.470 31.823 -0.064 0.000 0.667 257 V HN 0.853 nan 8.190 nan 0.000 0.461 258 R N 1.223 121.650 120.500 -0.121 0.000 2.073 258 R HA 0.079 4.361 4.340 -0.095 0.000 0.229 258 R C 2.618 178.765 176.300 -0.256 0.000 1.120 258 R CA 1.372 57.388 56.100 -0.139 0.000 0.967 258 R CB -0.933 29.312 30.300 -0.091 0.000 0.862 258 R HN 0.609 nan 8.270 nan 0.000 0.436 259 G N 1.253 109.886 108.800 -0.278 0.000 2.422 259 G HA2 -0.211 3.692 3.960 -0.095 0.000 0.218 259 G HA3 -0.211 3.692 3.960 -0.095 0.000 0.218 259 G C 1.453 175.997 174.900 -0.594 0.000 1.146 259 G CA 0.524 45.328 45.100 -0.493 0.000 0.769 259 G HN 0.143 nan 8.290 nan 0.000 0.547 260 I N 1.278 121.631 120.570 -0.362 0.000 2.226 260 I HA -0.167 3.946 4.170 -0.095 0.000 0.245 260 I C 3.295 179.237 176.117 -0.293 0.000 1.100 260 I CA 0.907 62.032 61.300 -0.292 0.000 1.374 260 I CB -0.236 37.655 38.000 -0.182 0.000 1.057 260 I HN 0.250 nan 8.210 nan 0.000 0.413 261 A N 1.032 123.692 122.820 -0.266 0.000 1.877 261 A HA -0.149 4.114 4.320 -0.095 0.000 0.216 261 A C 2.446 179.864 177.584 -0.278 0.000 1.186 261 A CA 2.011 53.920 52.037 -0.212 0.000 0.620 261 A CB -1.470 17.439 19.000 -0.152 0.000 0.822 261 A HN 0.456 nan 8.150 nan 0.000 0.443 262 G N -0.887 107.622 108.800 -0.484 0.000 2.422 262 G HA2 -0.201 3.702 3.960 -0.095 0.000 0.218 262 G HA3 -0.201 3.702 3.960 -0.095 0.000 0.218 262 G C 1.642 176.222 174.900 -0.533 0.000 1.146 262 G CA 1.165 45.902 45.100 -0.606 0.000 0.769 262 G HN 0.469 nan 8.290 nan 0.000 0.547 263 M N -0.281 118.939 119.600 -0.633 0.000 2.175 263 M HA 0.029 4.452 4.480 -0.095 0.000 0.264 263 M C 2.771 178.979 176.300 -0.154 0.000 1.063 263 M CA 1.023 56.144 55.300 -0.299 0.000 1.119 263 M CB -0.174 32.248 32.600 -0.296 0.000 1.377 263 M HN 0.123 nan 8.290 nan 0.000 0.415 264 R N 0.315 120.715 120.500 -0.166 0.000 2.096 264 R HA -0.107 4.176 4.340 -0.095 0.000 0.235 264 R C 2.143 178.405 176.300 -0.064 0.000 1.127 264 R CA 1.253 57.294 56.100 -0.099 0.000 0.968 264 R CB -0.211 30.031 30.300 -0.097 0.000 0.861 264 R HN 0.358 nan 8.270 nan 0.000 0.440 265 K N 0.319 120.679 120.400 -0.067 0.000 2.057 265 K HA -0.099 4.163 4.320 -0.095 0.000 0.207 265 K C 2.180 178.783 176.600 0.005 0.000 1.049 265 K CA 1.442 57.715 56.287 -0.023 0.000 0.931 265 K CB -0.160 32.335 32.500 -0.009 0.000 0.714 265 K HN 0.142 nan 8.250 nan 0.000 0.440 266 A N 1.427 124.258 122.820 0.018 0.000 1.902 266 A HA -0.132 4.131 4.320 -0.095 0.000 0.217 266 A C 2.131 179.731 177.584 0.026 0.000 1.181 266 A CA 1.252 53.319 52.037 0.049 0.000 0.623 266 A CB -0.660 18.397 19.000 0.095 0.000 0.818 266 A HN 0.158 nan 8.150 nan 0.000 0.443 267 L N -0.692 120.533 121.223 0.004 0.000 2.083 267 L HA -0.212 4.071 4.340 -0.095 0.000 0.209 267 L C 2.543 179.414 176.870 0.001 0.000 1.083 267 L CA 1.609 56.448 54.840 -0.001 0.000 0.752 267 L CB -0.606 41.442 42.059 -0.018 0.000 0.899 267 L HN 0.482 nan 8.230 nan 0.000 0.433 268 E N -0.045 120.154 120.200 -0.003 0.000 2.153 268 E HA -0.208 4.084 4.350 -0.095 0.000 0.194 268 E C 1.607 178.212 176.600 0.008 0.000 0.988 268 E CA 0.849 57.249 56.400 -0.000 0.000 0.811 268 E CB 0.090 29.787 29.700 -0.004 0.000 0.746 268 E HN 0.161 nan 8.360 nan 0.000 0.466 269 K N -0.694 119.715 120.400 0.015 0.000 2.444 269 K HA 0.085 4.348 4.320 -0.095 0.000 0.193 269 K C 0.822 177.436 176.600 0.024 0.000 1.024 269 K CA 0.597 56.897 56.287 0.022 0.000 1.077 269 K CB 0.464 32.982 32.500 0.031 0.000 0.833 269 K HN 0.243 nan 8.250 nan 0.000 0.517 270 G N -0.191 108.622 108.800 0.021 0.000 2.157 270 G HA2 -0.236 3.667 3.960 -0.095 0.000 0.248 270 G HA3 -0.236 3.667 3.960 -0.095 0.000 0.248 270 G C 0.023 174.941 174.900 0.030 0.000 0.979 270 G CA 0.169 45.283 45.100 0.023 0.000 0.650 270 G HN 0.113 nan 8.290 nan 0.000 0.529 271 V N 0.933 120.868 119.914 0.034 0.000 2.614 271 V HA 0.411 4.474 4.120 -0.095 0.000 0.291 271 V C 1.110 177.225 176.094 0.035 0.000 1.049 271 V CA -0.419 61.907 62.300 0.042 0.000 1.038 271 V CB 1.756 33.612 31.823 0.055 0.000 0.980 271 V HN 0.234 nan 8.190 nan 0.000 0.481 272 V N 6.017 125.953 119.914 0.037 0.000 2.432 272 V HA 0.233 4.296 4.120 -0.095 0.000 0.271 272 V C 0.110 176.216 176.094 0.020 0.000 1.046 272 V CA -0.290 62.024 62.300 0.024 0.000 0.945 272 V CB 1.481 33.322 31.823 0.030 0.000 0.992 272 V HN 0.603 nan 8.190 nan 0.000 0.471 273 V N 6.912 126.830 119.914 0.006 0.000 2.370 273 V HA 0.437 4.500 4.120 -0.095 0.000 0.279 273 V C 0.025 176.103 176.094 -0.026 0.000 1.029 273 V CA -0.439 61.869 62.300 0.015 0.000 0.870 273 V CB 1.430 33.262 31.823 0.016 0.000 0.984 273 V HN 0.860 nan 8.190 nan 0.000 0.451 274 M N 6.720 126.307 119.600 -0.022 0.000 2.125 274 M HA 0.486 4.909 4.480 -0.095 0.000 0.321 274 M C -0.373 175.934 176.300 0.012 0.000 0.983 274 M CA -0.339 54.899 55.300 -0.103 0.000 0.934 274 M CB 1.007 33.481 32.600 -0.209 0.000 1.542 274 M HN 0.479 nan 8.290 nan 0.000 0.424 275 R N 3.057 123.571 120.500 0.023 0.000 2.210 275 R HA 0.433 4.716 4.340 -0.095 0.000 0.338 275 R C -0.196 176.143 176.300 0.064 0.000 1.062 275 R CA -0.241 55.943 56.100 0.139 0.000 0.902 275 R CB 0.862 31.258 30.300 0.161 0.000 1.050 275 R HN 0.841 nan 8.270 nan 0.000 0.461 276 S N 1.305 117.029 115.700 0.041 0.000 2.721 276 S HA 0.475 4.888 4.470 -0.095 0.000 0.296 276 S C -0.352 174.195 174.600 -0.089 0.000 1.093 276 S CA -0.418 57.783 58.200 0.002 0.000 0.959 276 S CB 1.833 65.052 63.200 0.032 0.000 1.301 276 S HN 0.489 nan 8.310 nan 0.000 0.550 277 T N -0.456 114.042 114.554 -0.093 0.000 2.909 277 T HA 0.451 4.744 4.350 -0.095 0.000 0.299 277 T C 0.548 175.156 174.700 -0.153 0.000 1.073 277 T CA -0.680 61.330 62.100 -0.148 0.000 0.999 277 T CB 1.231 70.049 68.868 -0.083 0.000 1.098 277 T HN 0.712 nan 8.240 nan 0.000 0.477 278 R N 1.547 121.908 120.500 -0.231 0.000 2.297 278 R HA 0.089 4.372 4.340 -0.095 0.000 0.197 278 R C 1.723 177.975 176.300 -0.079 0.000 0.943 278 R CA 1.198 57.181 56.100 -0.194 0.000 1.038 278 R CB -0.800 29.206 30.300 -0.490 0.000 0.957 278 R HN 0.673 nan 8.270 nan 0.000 0.484 279 T N -2.636 111.869 114.554 -0.082 0.000 2.720 279 T HA 0.022 4.315 4.350 -0.095 0.000 0.268 279 T C 1.742 176.426 174.700 -0.027 0.000 1.037 279 T CA 1.497 63.570 62.100 -0.046 0.000 1.144 279 T CB -0.226 68.615 68.868 -0.046 0.000 0.864 279 T HN 0.521 nan 8.240 nan 0.000 0.444 280 G N 0.992 109.776 108.800 -0.028 0.000 2.380 280 G HA2 -0.113 3.790 3.960 -0.095 0.000 0.197 280 G HA3 -0.113 3.790 3.960 -0.095 0.000 0.197 280 G C -0.061 174.817 174.900 -0.037 0.000 1.001 280 G CA -0.035 45.051 45.100 -0.023 0.000 0.668 280 G HN 0.741 nan 8.290 nan 0.000 0.483 281 N N -0.199 118.476 118.700 -0.041 0.000 2.708 281 N HA 0.561 5.244 4.740 -0.095 0.000 0.257 281 N C 0.100 175.584 175.510 -0.044 0.000 1.373 281 N CA 0.439 53.458 53.050 -0.053 0.000 0.843 281 N CB 1.919 40.369 38.487 -0.060 0.000 1.503 281 N HN 1.559 nan 8.380 nan 0.000 0.504 282 G N 0.153 108.923 108.800 -0.049 0.000 2.710 282 G HA2 -0.123 3.780 3.960 -0.095 0.000 0.668 282 G HA3 -0.123 3.780 3.960 -0.095 0.000 0.668 282 G C -1.244 173.652 174.900 -0.008 0.000 1.320 282 G CA -0.881 44.199 45.100 -0.033 0.000 0.860 282 G HN 0.401 nan 8.290 nan 0.000 0.538 283 I N 0.361 120.934 120.570 0.006 0.000 2.365 283 I HA 0.398 4.511 4.170 -0.095 0.000 0.291 283 I C 0.799 176.939 176.117 0.039 0.000 1.004 283 I CA -0.626 60.696 61.300 0.036 0.000 1.311 283 I CB 1.135 39.159 38.000 0.041 0.000 1.401 283 I HN 0.359 nan 8.210 nan 0.000 0.491 284 V N 9.101 129.050 119.914 0.059 0.000 2.318 284 V HA 0.269 4.331 4.120 -0.095 0.000 0.271 284 V C -1.866 174.274 176.094 0.078 0.000 1.030 284 V CA -1.349 60.983 62.300 0.052 0.000 0.844 284 V CB 1.195 33.047 31.823 0.048 0.000 1.015 284 V HN 0.622 nan 8.190 nan 0.000 0.460 285 P HA 0.396 nan 4.420 nan 0.000 0.279 285 P C -2.813 174.532 177.300 0.075 0.000 1.252 285 P CA -2.059 61.087 63.100 0.076 0.000 0.811 285 P CB 0.617 32.344 31.700 0.046 0.000 1.035 286 P HA 0.205 nan 4.420 nan 0.000 0.269 286 P C -0.617 176.709 177.300 0.044 0.000 1.209 286 P CA 0.688 63.834 63.100 0.076 0.000 0.776 286 P CB 0.255 32.009 31.700 0.090 0.000 0.876 287 D N 1.084 121.503 120.400 0.032 0.000 2.613 287 D HA 0.025 4.608 4.640 -0.095 0.000 0.230 287 D C 0.695 177.001 176.300 0.010 0.000 1.365 287 D CA -0.339 53.672 54.000 0.018 0.000 0.976 287 D CB 1.049 41.859 40.800 0.016 0.000 1.415 287 D HN 0.438 nan 8.370 nan 0.000 0.589 288 E N 2.069 122.274 120.200 0.008 0.000 2.338 288 E HA -0.116 4.177 4.350 -0.095 0.000 0.197 288 E C 0.482 177.079 176.600 -0.006 0.000 1.007 288 E CA 0.841 57.242 56.400 0.002 0.000 0.849 288 E CB 0.239 29.940 29.700 0.002 0.000 0.774 288 E HN 0.284 nan 8.360 nan 0.000 0.506 289 E N 0.597 120.793 120.200 -0.007 0.000 2.478 289 E HA 0.140 4.432 4.350 -0.095 0.000 0.194 289 E C 0.468 177.055 176.600 -0.021 0.000 1.045 289 E CA 0.278 56.670 56.400 -0.013 0.000 0.868 289 E CB 0.334 30.027 29.700 -0.011 0.000 0.885 289 E HN 0.379 nan 8.360 nan 0.000 0.505 290 L N 1.484 122.696 121.223 -0.019 0.000 2.333 290 L HA 0.403 4.685 4.340 -0.095 0.000 0.269 290 L C -2.310 174.538 176.870 -0.037 0.000 1.010 290 L CA -2.285 52.536 54.840 -0.031 0.000 0.818 290 L CB 1.434 43.483 42.059 -0.018 0.000 1.306 290 L HN -0.228 nan 8.230 nan 0.000 0.430 291 P HA 0.348 nan 4.420 nan 0.000 0.274 291 P C 0.063 177.334 177.300 -0.050 0.000 1.237 291 P CA 0.178 63.241 63.100 -0.061 0.000 0.793 291 P CB 0.781 32.424 31.700 -0.095 0.000 0.977 292 G N -0.305 108.470 108.800 -0.042 0.000 2.750 292 G HA2 -0.168 3.735 3.960 -0.095 0.000 0.228 292 G HA3 -0.168 3.735 3.960 -0.095 0.000 0.228 292 G C -0.850 174.026 174.900 -0.041 0.000 1.367 292 G CA -0.585 44.492 45.100 -0.038 0.000 0.871 292 G HN 0.554 nan 8.290 nan 0.000 0.560 293 L N -0.750 120.432 121.223 -0.069 0.000 2.397 293 L HA 0.807 5.090 4.340 -0.095 0.000 0.266 293 L C 0.990 177.798 176.870 -0.105 0.000 1.040 293 L CA -0.974 53.805 54.840 -0.102 0.000 0.800 293 L CB 1.438 43.385 42.059 -0.185 0.000 1.324 293 L HN 1.002 nan 8.230 nan 0.000 0.469 294 V N -2.655 117.191 119.914 -0.114 0.000 2.715 294 V HA 0.399 4.462 4.120 -0.095 0.000 0.310 294 V C 0.542 176.568 176.094 -0.113 0.000 1.054 294 V CA -0.270 61.993 62.300 -0.063 0.000 0.928 294 V CB 1.601 33.441 31.823 0.029 0.000 1.007 294 V HN 0.852 nan 8.190 nan 0.000 0.437 295 S N 0.864 116.553 115.700 -0.018 0.000 2.631 295 S HA 0.059 4.471 4.470 -0.095 0.000 0.217 295 S C 0.735 175.488 174.600 0.256 0.000 0.958 295 S CA 0.537 58.821 58.200 0.140 0.000 0.920 295 S CB -0.958 62.344 63.200 0.170 0.000 0.776 295 S HN 1.287 nan 8.310 nan 0.000 0.517 296 D N 1.677 122.186 120.400 0.180 0.000 3.528 296 D HA -0.261 4.322 4.640 -0.095 0.000 0.163 296 D C 0.691 177.086 176.300 0.157 0.000 1.069 296 D CA 2.341 56.475 54.000 0.225 0.000 1.082 296 D CB -1.442 39.532 40.800 0.290 0.000 0.538 296 D HN 0.655 nan 8.370 nan 0.000 0.579 297 S N -0.026 115.760 115.700 0.142 0.000 2.597 297 S HA 0.333 4.746 4.470 -0.095 0.000 0.224 297 S C 0.652 175.275 174.600 0.038 0.000 0.955 297 S CA -0.383 57.860 58.200 0.071 0.000 0.933 297 S CB 0.033 63.259 63.200 0.042 0.000 0.788 297 S HN 0.317 nan 8.310 nan 0.000 0.488 298 L N 4.350 125.622 121.223 0.082 0.000 2.360 298 L HA 0.336 4.619 4.340 -0.095 0.000 0.276 298 L C 0.607 177.510 176.870 0.055 0.000 1.121 298 L CA -0.238 54.620 54.840 0.029 0.000 0.845 298 L CB 0.092 42.229 42.059 0.131 0.000 1.143 298 L HN 0.391 nan 8.230 nan 0.000 0.452 299 N N 4.343 123.042 118.700 -0.001 0.000 2.347 299 N HA 0.236 4.919 4.740 -0.095 0.000 0.253 299 N C -2.147 173.435 175.510 0.120 0.000 1.274 299 N CA -1.759 51.321 53.050 0.050 0.000 0.941 299 N CB -0.148 38.362 38.487 0.039 0.000 1.200 299 N HN 0.171 nan 8.380 nan 0.000 0.514 300 P HA -0.170 nan 4.420 nan 0.000 0.214 300 P C 1.090 178.469 177.300 0.131 0.000 1.163 300 P CA 2.828 65.991 63.100 0.106 0.000 0.889 300 P CB -0.184 31.564 31.700 0.079 0.000 0.790 301 A N -1.054 121.839 122.820 0.122 0.000 1.902 301 A HA -0.254 4.009 4.320 -0.095 0.000 0.217 301 A C 2.000 179.630 177.584 0.077 0.000 1.181 301 A CA 1.943 54.028 52.037 0.080 0.000 0.623 301 A CB -1.864 17.158 19.000 0.037 0.000 0.818 301 A HN 0.236 nan 8.150 nan 0.000 0.443 302 H N -0.488 118.599 119.070 0.029 0.000 2.389 302 H HA 0.135 4.635 4.556 -0.094 0.000 0.299 302 H C 2.430 177.842 175.328 0.139 0.000 1.081 302 H CA 1.442 57.488 56.048 -0.003 0.000 1.345 302 H CB -0.199 29.375 29.762 -0.313 0.000 1.393 302 H HN 0.511 nan 8.280 nan 0.000 0.520 303 A N 0.884 123.880 122.820 0.293 0.000 1.902 303 A HA -0.222 4.041 4.320 -0.095 0.000 0.217 303 A C 2.290 180.095 177.584 0.369 0.000 1.181 303 A CA 1.776 54.066 52.037 0.422 0.000 0.623 303 A CB -0.554 18.688 19.000 0.403 0.000 0.818 303 A HN 0.402 nan 8.150 nan 0.000 0.443 304 R N -0.377 120.264 120.500 0.234 0.000 2.083 304 R HA -0.130 4.153 4.340 -0.095 0.000 0.237 304 R C 1.849 178.239 176.300 0.151 0.000 1.137 304 R CA 1.829 58.034 56.100 0.175 0.000 0.951 304 R CB -0.331 30.039 30.300 0.117 0.000 0.851 304 R HN 0.423 nan 8.270 nan 0.000 0.434 305 I N 1.139 121.798 120.570 0.148 0.000 2.179 305 I HA -0.258 3.855 4.170 -0.095 0.000 0.242 305 I C 2.379 178.464 176.117 -0.055 0.000 1.088 305 I CA 0.990 62.353 61.300 0.104 0.000 1.357 305 I CB -1.147 36.950 38.000 0.161 0.000 1.051 305 I HN 0.321 nan 8.210 nan 0.000 0.409 306 L N 0.598 121.794 121.223 -0.044 0.000 2.083 306 L HA -0.169 4.114 4.340 -0.095 0.000 0.209 306 L C 2.288 179.049 176.870 -0.182 0.000 1.083 306 L CA 1.518 56.153 54.840 -0.343 0.000 0.752 306 L CB -0.794 40.961 42.059 -0.505 0.000 0.899 306 L HN 0.133 nan 8.230 nan 0.000 0.433 307 L N -0.880 120.464 121.223 0.202 0.000 2.046 307 L HA -0.184 4.099 4.340 -0.095 0.000 0.208 307 L C 2.359 179.285 176.870 0.093 0.000 1.077 307 L CA 1.893 56.909 54.840 0.294 0.000 0.747 307 L CB -0.463 41.780 42.059 0.307 0.000 0.896 307 L HN 0.311 nan 8.230 nan 0.000 0.432 308 M N -1.448 118.175 119.600 0.038 0.000 2.086 308 M HA -0.240 4.183 4.480 -0.095 0.000 0.261 308 M C 2.221 178.479 176.300 -0.069 0.000 1.067 308 M CA 1.814 57.126 55.300 0.020 0.000 1.116 308 M CB -0.450 32.186 32.600 0.059 0.000 1.348 308 M HN 0.277 nan 8.290 nan 0.000 0.407 309 L N -0.392 120.670 121.223 -0.268 0.000 2.141 309 L HA -0.137 4.146 4.340 -0.095 0.000 0.209 309 L C 2.797 179.387 176.870 -0.467 0.000 1.094 309 L CA 0.881 55.403 54.840 -0.529 0.000 0.763 309 L CB -0.779 40.603 42.059 -1.129 0.000 0.908 309 L HN 0.290 nan 8.230 nan 0.000 0.437 310 A N 0.165 122.774 122.820 -0.351 0.000 1.902 310 A HA -0.155 4.107 4.320 -0.095 0.000 0.217 310 A C 2.159 179.879 177.584 0.227 0.000 1.181 310 A CA 1.309 53.400 52.037 0.089 0.000 0.623 310 A CB -0.662 18.547 19.000 0.350 0.000 0.818 310 A HN 0.382 nan 8.150 nan 0.000 0.443 311 L N 0.360 121.658 121.223 0.125 0.000 2.456 311 L HA -0.094 4.189 4.340 -0.095 0.000 0.224 311 L C 2.494 179.427 176.870 0.106 0.000 1.148 311 L CA 1.366 56.279 54.840 0.121 0.000 0.825 311 L CB -0.523 41.590 42.059 0.091 0.000 0.937 311 L HN 0.647 nan 8.230 nan 0.000 0.450 312 T N -4.147 110.463 114.554 0.093 0.000 3.148 312 T HA 0.025 4.318 4.350 -0.095 0.000 0.253 312 T C 1.770 176.540 174.700 0.118 0.000 1.134 312 T CA 0.187 62.340 62.100 0.089 0.000 1.051 312 T CB 0.085 68.994 68.868 0.068 0.000 0.959 312 T HN 0.291 nan 8.240 nan 0.000 0.525 313 R N -0.373 120.231 120.500 0.172 0.000 2.310 313 R HA 0.327 4.610 4.340 -0.095 0.000 0.199 313 R C 0.544 176.946 176.300 0.169 0.000 0.891 313 R CA 0.437 56.645 56.100 0.181 0.000 1.060 313 R CB 0.735 31.188 30.300 0.255 0.000 1.188 313 R HN 0.409 nan 8.270 nan 0.000 0.607 314 T N -1.654 113.014 114.554 0.190 0.000 2.733 314 T HA 0.210 4.503 4.350 -0.095 0.000 0.312 314 T C -0.696 174.079 174.700 0.125 0.000 1.590 314 T CA -0.432 61.749 62.100 0.135 0.000 1.005 314 T CB 1.754 70.692 68.868 0.116 0.000 1.528 314 T HN -0.083 nan 8.240 nan 0.000 0.496 315 S N 0.779 116.528 115.700 0.082 0.000 2.603 315 S HA 0.239 4.651 4.470 -0.095 0.000 0.232 315 S C -0.011 174.617 174.600 0.047 0.000 1.016 315 S CA -0.323 57.918 58.200 0.069 0.000 0.976 315 S CB 0.121 63.353 63.200 0.053 0.000 0.921 315 S HN 0.787 nan 8.310 nan 0.000 0.516 316 D N 3.601 124.023 120.400 0.036 0.000 2.412 316 D HA 0.077 4.660 4.640 -0.095 0.000 0.257 316 D C -1.006 175.296 176.300 0.003 0.000 1.217 316 D CA -1.503 52.504 54.000 0.012 0.000 0.897 316 D CB 1.070 41.868 40.800 -0.003 0.000 1.132 316 D HN 0.044 nan 8.370 nan 0.000 0.493 317 P HA -0.204 nan 4.420 nan 0.000 0.215 317 P C 1.062 178.353 177.300 -0.015 0.000 1.153 317 P CA 1.050 64.146 63.100 -0.006 0.000 0.853 317 P CB 0.326 32.021 31.700 -0.008 0.000 0.788 318 K N 0.020 120.410 120.400 -0.016 0.000 2.026 318 K HA -0.070 4.193 4.320 -0.095 0.000 0.208 318 K C 2.167 178.739 176.600 -0.047 0.000 1.048 318 K CA 1.043 57.321 56.287 -0.015 0.000 0.929 318 K CB -1.410 31.084 32.500 -0.011 0.000 0.713 318 K HN -0.038 nan 8.250 nan 0.000 0.439 319 V N 0.915 120.768 119.914 -0.102 0.000 2.307 319 V HA -0.215 3.848 4.120 -0.095 0.000 0.245 319 V C 2.127 177.988 176.094 -0.390 0.000 1.045 319 V CA 1.701 63.844 62.300 -0.261 0.000 1.024 319 V CB -0.412 31.240 31.823 -0.286 0.000 0.651 319 V HN 0.249 nan 8.190 nan 0.000 0.449 320 I N -0.042 120.431 120.570 -0.161 0.000 2.264 320 I HA -0.306 3.807 4.170 -0.095 0.000 0.248 320 I C 2.654 178.895 176.117 0.208 0.000 1.111 320 I CA 1.695 63.055 61.300 0.100 0.000 1.382 320 I CB -0.353 37.748 38.000 0.169 0.000 1.060 320 I HN 0.357 nan 8.210 nan 0.000 0.418 321 Q N 1.037 120.872 119.800 0.058 0.000 2.124 321 Q HA -0.219 4.064 4.340 -0.095 0.000 0.202 321 Q C 2.022 178.088 176.000 0.111 0.000 0.977 321 Q CA 1.601 57.427 55.803 0.039 0.000 0.850 321 Q CB -0.037 28.711 28.738 0.016 0.000 0.901 321 Q HN 0.329 nan 8.270 nan 0.000 0.429 322 E N -0.655 119.620 120.200 0.126 0.000 2.106 322 E HA -0.164 4.128 4.350 -0.095 0.000 0.192 322 E C 1.935 178.744 176.600 0.347 0.000 0.984 322 E CA 1.098 57.622 56.400 0.207 0.000 0.806 322 E CB -0.454 29.299 29.700 0.088 0.000 0.750 322 E HN 0.618 nan 8.360 nan 0.000 0.458 323 Y N -0.536 119.960 120.300 0.327 0.000 2.165 323 Y HA -0.217 4.277 4.550 -0.093 0.000 0.286 323 Y C 2.245 178.352 175.900 0.345 0.000 1.155 323 Y CA 0.532 58.885 58.100 0.422 0.000 1.164 323 Y CB -0.357 38.322 38.460 0.366 0.000 0.978 323 Y HN 0.003 nan 8.280 nan 0.000 0.513 324 F N -1.190 118.942 119.950 0.302 0.000 2.365 324 F HA -0.207 4.263 4.527 -0.095 0.000 0.300 324 F C 1.998 177.856 175.800 0.095 0.000 1.090 324 F CA 1.037 59.122 58.000 0.141 0.000 1.408 324 F CB -0.121 38.865 39.000 -0.023 0.000 1.060 324 F HN 0.216 nan 8.300 nan 0.000 0.534 325 H N -1.600 117.679 119.070 0.349 0.000 2.553 325 H HA 0.121 4.620 4.556 -0.095 0.000 0.265 325 H C 1.993 177.428 175.328 0.178 0.000 0.964 325 H CA 1.478 57.663 56.048 0.228 0.000 1.156 325 H CB -0.152 29.714 29.762 0.173 0.000 1.411 325 H HN 0.277 nan 8.280 nan 0.000 0.558 326 T N -3.550 111.186 114.554 0.303 0.000 2.958 326 T HA 0.130 4.423 4.350 -0.095 0.000 0.256 326 T C 0.491 175.180 174.700 -0.019 0.000 0.983 326 T CA -0.171 62.003 62.100 0.123 0.000 0.924 326 T CB 0.202 69.102 68.868 0.054 0.000 1.136 326 T HN -0.071 nan 8.240 nan 0.000 0.506 327 Y N 0.000 120.400 120.300 0.166 0.000 2.660 327 Y HA 0.000 4.493 4.550 -0.095 0.000 0.201 327 Y CA 0.000 58.199 58.100 0.166 0.000 1.940 327 Y CB 0.000 38.541 38.460 0.134 0.000 1.050 327 Y HN 0.000 nan 8.280 nan 0.000 0.758