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 1cfm_1_C DATA FIRST_RESID 1 DATA SEQUENCE YPVFAQQNYA NPREANGRIV CANCHLAQKA VEIEVPQAVL PDTVFEAVIE DATA SEQUENCE LPYDKQVKQV LANGKKGDLN VGMVLILPEG FELAPPDRVP AEIKEKVGNL DATA SEQUENCE YYQPYSPEQK NILVVGPVPG KKYSEMVVPI LSPDPAKNKN VSYLKYPIYF DATA SEQUENCE GGNRGRGQVY PDGKKSNNTI YNASAAGKIV AITALSEKKG GFEVSIEKAN DATA SEQUENCE GEVVVDKIPA GPDLIVKEGQ TVQADQPLTN NPNVGGFGQA ETEIVLQNPA DATA SEQUENCE R VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 Y HA 0.000 nan 4.550 nan 0.000 0.201 1 Y C 0.000 175.802 175.900 -0.163 0.000 1.272 1 Y CA 0.000 57.892 58.100 -0.346 0.000 1.940 1 Y CB 0.000 38.131 38.460 -0.548 0.000 1.050 2 P HA -0.163 nan 4.420 nan 0.000 0.218 2 P C 1.611 178.938 177.300 0.045 0.000 1.148 2 P CA 1.606 64.742 63.100 0.059 0.000 0.822 2 P CB 0.399 32.127 31.700 0.046 0.000 0.784 3 V N -1.467 118.453 119.914 0.010 0.000 2.490 3 V HA -0.225 3.895 4.120 -0.000 0.000 0.250 3 V C 1.827 178.028 176.094 0.179 0.000 1.061 3 V CA 1.706 64.012 62.300 0.009 0.000 1.064 3 V CB -1.146 30.655 31.823 -0.037 0.000 0.670 3 V HN -0.071 nan 8.190 nan 0.000 0.461 4 F N 1.130 121.158 119.950 0.131 0.000 2.171 4 F HA -0.049 4.478 4.527 -0.000 0.000 0.300 4 F C 2.508 178.400 175.800 0.154 0.000 1.090 4 F CA 1.089 59.166 58.000 0.128 0.000 1.293 4 F CB -1.588 37.478 39.000 0.110 0.000 1.013 4 F HN 0.274 nan 8.300 nan 0.000 0.486 5 A N -0.365 122.658 122.820 0.339 0.000 1.873 5 A HA -0.207 4.113 4.320 -0.000 0.000 0.215 5 A C 2.178 179.960 177.584 0.330 0.000 1.186 5 A CA 1.446 53.699 52.037 0.359 0.000 0.616 5 A CB -0.824 18.322 19.000 0.243 0.000 0.823 5 A HN 0.415 nan 8.150 nan 0.000 0.442 6 Q N -0.517 119.271 119.800 -0.020 0.000 2.061 6 Q HA -0.248 4.092 4.340 -0.000 0.000 0.204 6 Q C 2.233 178.188 176.000 -0.074 0.000 0.984 6 Q CA 1.902 57.462 55.803 -0.405 0.000 0.846 6 Q CB -0.240 28.195 28.738 -0.506 0.000 0.902 6 Q HN 0.776 nan 8.270 nan 0.000 0.421 7 Q N -0.319 119.506 119.800 0.041 0.000 2.297 7 Q HA -0.032 4.308 4.340 -0.000 0.000 0.204 7 Q C 1.068 177.095 176.000 0.044 0.000 0.962 7 Q CA 0.653 56.491 55.803 0.058 0.000 0.879 7 Q CB 0.247 29.052 28.738 0.111 0.000 0.947 7 Q HN 0.377 nan 8.270 nan 0.000 0.462 8 N N -1.153 117.599 118.700 0.086 0.000 2.257 8 N HA 0.063 4.803 4.740 -0.000 0.000 0.200 8 N C -0.840 174.473 175.510 -0.329 0.000 1.163 8 N CA 0.319 53.301 53.050 -0.112 0.000 0.891 8 N CB 0.931 39.331 38.487 -0.145 0.000 1.067 8 N HN 0.104 nan 8.380 nan 0.000 0.497 9 Y N -0.055 120.313 120.300 0.114 0.000 2.346 9 Y HA 0.501 5.051 4.550 -0.000 0.000 0.332 9 Y C 0.842 176.874 175.900 0.221 0.000 0.985 9 Y CA -0.988 57.192 58.100 0.133 0.000 1.112 9 Y CB 1.611 40.145 38.460 0.123 0.000 1.170 9 Y HN -0.134 nan 8.280 nan 0.000 0.447 10 A N 2.229 125.199 122.820 0.250 0.000 1.902 10 A HA -0.138 4.182 4.320 -0.000 0.000 0.217 10 A C 0.835 178.543 177.584 0.207 0.000 1.181 10 A CA 1.444 53.619 52.037 0.229 0.000 0.623 10 A CB -0.122 18.949 19.000 0.120 0.000 0.818 10 A HN 0.609 nan 8.150 nan 0.000 0.443 11 N N -0.478 118.292 118.700 0.117 0.000 2.483 11 N HA 0.250 4.989 4.740 -0.000 0.000 0.267 11 N C -2.325 173.131 175.510 -0.090 0.000 0.998 11 N CA -1.889 51.137 53.050 -0.040 0.000 0.918 11 N CB 1.838 40.314 38.487 -0.019 0.000 1.215 11 N HN 0.022 nan 8.380 nan 0.000 0.500 12 P HA -0.075 nan 4.420 nan 0.000 0.228 12 P C -0.083 177.100 177.300 -0.195 0.000 1.151 12 P CA 0.636 63.567 63.100 -0.282 0.000 0.770 12 P CB 0.700 32.087 31.700 -0.523 0.000 0.786 13 R N 0.647 121.046 120.500 -0.169 0.000 2.480 13 R HA 0.273 4.613 4.340 -0.000 0.000 0.306 13 R C -0.277 175.948 176.300 -0.124 0.000 0.958 13 R CA -0.536 55.473 56.100 -0.153 0.000 0.861 13 R CB 1.479 31.665 30.300 -0.191 0.000 1.171 13 R HN -0.058 nan 8.270 nan 0.000 0.445 14 E N 2.220 122.353 120.200 -0.110 0.000 2.314 14 E HA 0.216 4.566 4.350 -0.000 0.000 0.262 14 E C 0.808 177.350 176.600 -0.097 0.000 1.093 14 E CA -0.031 56.323 56.400 -0.077 0.000 0.908 14 E CB 1.148 30.817 29.700 -0.052 0.000 1.091 14 E HN 0.751 nan 8.360 nan 0.000 0.425 15 A N 2.625 125.404 122.820 -0.067 0.000 1.915 15 A HA -0.320 4.000 4.320 -0.000 0.000 0.220 15 A C 1.727 179.263 177.584 -0.079 0.000 1.198 15 A CA 2.629 54.626 52.037 -0.066 0.000 0.647 15 A CB -1.045 17.933 19.000 -0.037 0.000 0.825 15 A HN 0.777 nan 8.150 nan 0.000 0.456 16 N N -1.820 116.840 118.700 -0.066 0.000 2.521 16 N HA 0.300 5.040 4.740 -0.000 0.000 0.188 16 N C 1.010 176.468 175.510 -0.088 0.000 1.146 16 N CA 1.642 54.656 53.050 -0.061 0.000 0.893 16 N CB 0.029 38.493 38.487 -0.039 0.000 0.975 16 N HN 0.893 nan 8.380 nan 0.000 0.451 17 G N -0.336 108.383 108.800 -0.135 0.000 2.278 17 G HA2 -0.295 3.664 3.960 -0.000 0.000 0.210 17 G HA3 -0.295 3.664 3.960 -0.000 0.000 0.210 17 G C 0.068 174.891 174.900 -0.128 0.000 1.000 17 G CA -0.132 44.856 45.100 -0.186 0.000 0.635 17 G HN 0.574 nan 8.290 nan 0.000 0.495 18 R N 1.155 121.610 120.500 -0.075 0.000 2.537 18 R HA 0.361 4.701 4.340 -0.000 0.000 0.281 18 R C -0.006 176.267 176.300 -0.045 0.000 0.988 18 R CA 0.164 56.245 56.100 -0.032 0.000 1.077 18 R CB -0.080 30.205 30.300 -0.026 0.000 0.932 18 R HN 0.328 nan 8.270 nan 0.000 0.409 19 I N 6.061 126.646 120.570 0.025 0.000 2.353 19 I HA 0.001 4.171 4.170 -0.000 0.000 0.293 19 I C 1.813 177.831 176.117 -0.165 0.000 0.992 19 I CA -0.620 60.667 61.300 -0.022 0.000 1.268 19 I CB 1.946 40.028 38.000 0.137 0.000 1.387 19 I HN 0.655 nan 8.210 nan 0.000 0.478 20 V N 2.379 122.114 119.914 -0.298 0.000 2.613 20 V HA -0.306 3.814 4.120 -0.000 0.000 0.259 20 V C 1.978 177.745 176.094 -0.546 0.000 1.099 20 V CA 1.716 63.700 62.300 -0.526 0.000 1.115 20 V CB -1.567 29.696 31.823 -0.934 0.000 0.686 20 V HN 0.980 nan 8.190 nan 0.000 0.481 21 C N 1.131 120.062 119.300 -0.616 0.000 2.411 21 C HA 0.052 4.512 4.460 -0.000 0.000 0.279 21 C C 3.266 177.852 174.990 -0.673 0.000 1.288 21 C CA 0.843 59.410 59.018 -0.751 0.000 1.764 21 C CB -1.907 24.973 27.740 -1.433 0.000 1.974 21 C HN 0.757 nan 8.230 nan 0.000 0.498 22 A N 1.673 124.111 122.820 -0.638 0.000 2.076 22 A HA -0.182 4.138 4.320 -0.000 0.000 0.220 22 A C 1.888 179.386 177.584 -0.144 0.000 1.160 22 A CA 1.662 53.570 52.037 -0.215 0.000 0.653 22 A CB -0.526 18.480 19.000 0.009 0.000 0.801 22 A HN 0.707 nan 8.150 nan 0.000 0.455 23 N N -0.488 118.095 118.700 -0.194 0.000 2.289 23 N HA -0.113 4.627 4.740 -0.000 0.000 0.184 23 N C 1.194 176.633 175.510 -0.119 0.000 1.016 23 N CA 1.727 54.705 53.050 -0.121 0.000 0.872 23 N CB -0.351 38.080 38.487 -0.093 0.000 0.973 23 N HN 0.591 nan 8.380 nan 0.000 0.433 24 C N -1.307 117.888 119.300 -0.175 0.000 3.580 24 C HA 0.221 4.681 4.460 -0.000 0.000 0.337 24 C C 0.473 175.235 174.990 -0.380 0.000 1.412 24 C CA -0.558 58.309 59.018 -0.252 0.000 1.797 24 C CB -0.332 27.241 27.740 -0.278 0.000 2.470 24 C HN 0.322 nan 8.230 nan 0.000 0.691 25 H N 1.950 120.919 119.070 -0.169 0.000 2.680 25 H HA 0.307 4.863 4.556 -0.000 0.000 0.260 25 H C 0.930 176.229 175.328 -0.050 0.000 1.328 25 H CA 0.038 56.016 56.048 -0.117 0.000 1.269 25 H CB 0.435 30.113 29.762 -0.139 0.000 1.446 25 H HN 0.411 nan 8.280 nan 0.000 0.527 26 L N 0.787 122.014 121.223 0.007 0.000 2.275 26 L HA 0.014 4.354 4.340 -0.000 0.000 0.215 26 L C 1.437 178.338 176.870 0.051 0.000 1.119 26 L CA 0.445 55.294 54.840 0.015 0.000 0.790 26 L CB -0.147 41.897 42.059 -0.026 0.000 0.919 26 L HN 0.340 nan 8.230 nan 0.000 0.443 27 A N 0.499 123.364 122.820 0.075 0.000 2.363 27 A HA 0.277 4.597 4.320 -0.000 0.000 0.270 27 A C -0.047 177.589 177.584 0.086 0.000 1.121 27 A CA -0.171 51.907 52.037 0.068 0.000 0.800 27 A CB 0.450 19.486 19.000 0.061 0.000 1.052 27 A HN 0.272 nan 8.150 nan 0.000 0.493 28 Q N 1.367 121.199 119.800 0.053 0.000 2.274 28 Q HA 0.475 4.815 4.340 -0.000 0.000 0.256 28 Q C -0.811 175.191 176.000 0.003 0.000 0.927 28 Q CA -0.163 55.657 55.803 0.028 0.000 0.939 28 Q CB 0.595 29.342 28.738 0.015 0.000 1.201 28 Q HN 0.639 nan 8.270 nan 0.000 0.426 29 K N 2.538 122.919 120.400 -0.032 0.000 2.615 29 K HA 0.468 4.787 4.320 -0.000 0.000 0.249 29 K C -1.279 175.282 176.600 -0.066 0.000 0.977 29 K CA -0.503 55.767 56.287 -0.027 0.000 0.833 29 K CB 1.443 33.941 32.500 -0.004 0.000 1.208 29 K HN 0.763 nan 8.250 nan 0.000 0.443 30 A N 2.429 125.227 122.820 -0.038 0.000 2.555 30 A HA 0.303 4.622 4.320 -0.000 0.000 0.233 30 A C 0.088 177.663 177.584 -0.015 0.000 1.060 30 A CA 0.183 52.198 52.037 -0.037 0.000 0.759 30 A CB -0.020 18.976 19.000 -0.007 0.000 0.995 30 A HN 0.615 nan 8.150 nan 0.000 0.506 31 V N -0.763 119.149 119.914 -0.003 0.000 3.160 31 V HA 0.915 5.035 4.120 -0.000 0.000 0.310 31 V C -0.703 175.461 176.094 0.116 0.000 1.181 31 V CA -0.918 61.434 62.300 0.086 0.000 1.047 31 V CB 1.802 33.702 31.823 0.129 0.000 1.068 31 V HN 0.951 nan 8.190 nan 0.000 0.441 32 E N 0.704 120.992 120.200 0.146 0.000 2.367 32 E HA 0.750 5.100 4.350 -0.000 0.000 0.273 32 E C -1.486 175.101 176.600 -0.022 0.000 0.903 32 E CA -0.651 55.791 56.400 0.069 0.000 0.764 32 E CB 3.261 32.979 29.700 0.030 0.000 1.252 32 E HN 0.853 nan 8.360 nan 0.000 0.446 33 I N 0.984 121.518 120.570 -0.060 0.000 2.656 33 I HA 0.368 4.538 4.170 -0.000 0.000 0.292 33 I C -1.755 174.307 176.117 -0.092 0.000 1.144 33 I CA -0.357 60.834 61.300 -0.182 0.000 1.038 33 I CB 1.793 39.642 38.000 -0.251 0.000 1.244 33 I HN 0.607 nan 8.210 nan 0.000 0.420 34 E N 7.031 127.177 120.200 -0.091 0.000 2.292 34 E HA 0.663 5.013 4.350 -0.000 0.000 0.272 34 E C -1.870 174.722 176.600 -0.013 0.000 0.881 34 E CA -0.660 55.716 56.400 -0.040 0.000 0.754 34 E CB 2.529 32.214 29.700 -0.026 0.000 1.201 34 E HN 0.503 nan 8.360 nan 0.000 0.425 35 V N 0.559 120.480 119.914 0.012 0.000 3.130 35 V HA 0.698 4.818 4.120 -0.000 0.000 0.310 35 V C -2.736 173.375 176.094 0.028 0.000 1.158 35 V CA -2.280 60.064 62.300 0.074 0.000 1.029 35 V CB 1.082 32.977 31.823 0.121 0.000 1.057 35 V HN 0.590 nan 8.190 nan 0.000 0.436 36 P HA 0.278 nan 4.420 nan 0.000 0.269 36 P C 0.521 177.783 177.300 -0.063 0.000 1.209 36 P CA -0.079 63.013 63.100 -0.013 0.000 0.776 36 P CB 0.453 32.151 31.700 -0.003 0.000 0.876 37 Q N 0.779 120.551 119.800 -0.046 0.000 2.197 37 Q HA -0.064 4.276 4.340 -0.000 0.000 0.207 37 Q C 0.481 176.438 176.000 -0.072 0.000 0.984 37 Q CA 1.268 57.040 55.803 -0.053 0.000 0.869 37 Q CB -0.064 28.653 28.738 -0.036 0.000 0.906 37 Q HN 0.599 nan 8.270 nan 0.000 0.426 38 A N -0.578 122.194 122.820 -0.080 0.000 2.609 38 A HA 0.705 5.025 4.320 -0.000 0.000 0.291 38 A C -1.683 175.835 177.584 -0.111 0.000 1.096 38 A CA -0.573 51.414 52.037 -0.084 0.000 0.684 38 A CB 2.335 21.308 19.000 -0.045 0.000 1.282 38 A HN -0.015 nan 8.150 nan 0.000 0.412 39 V N 1.165 121.019 119.914 -0.099 0.000 3.000 39 V HA 0.495 4.615 4.120 -0.000 0.000 0.300 39 V C -1.128 174.960 176.094 -0.010 0.000 1.251 39 V CA -0.606 61.641 62.300 -0.088 0.000 0.972 39 V CB 1.828 33.503 31.823 -0.247 0.000 1.065 39 V HN 0.963 nan 8.190 nan 0.000 0.431 40 L N 5.912 127.144 121.223 0.015 0.000 2.472 40 L HA 0.421 4.761 4.340 -0.000 0.000 0.260 40 L C -2.122 174.778 176.870 0.049 0.000 1.209 40 L CA -1.551 53.312 54.840 0.039 0.000 0.817 40 L CB 0.828 42.904 42.059 0.029 0.000 1.106 40 L HN 0.485 nan 8.230 nan 0.000 0.479 41 P HA -0.010 nan 4.420 nan 0.000 0.269 41 P C -0.531 176.774 177.300 0.008 0.000 1.215 41 P CA 0.069 63.192 63.100 0.038 0.000 0.780 41 P CB 0.326 32.086 31.700 0.100 0.000 0.898 42 D N -0.244 120.134 120.400 -0.035 0.000 2.697 42 D HA -0.158 4.482 4.640 -0.000 0.000 0.235 42 D C -1.055 175.252 176.300 0.011 0.000 1.167 42 D CA 1.186 55.172 54.000 -0.024 0.000 0.656 42 D CB -1.391 39.400 40.800 -0.015 0.000 1.025 42 D HN 0.221 nan 8.370 nan 0.000 0.419 43 T N -0.420 114.158 114.554 0.040 0.000 2.893 43 T HA 0.543 4.893 4.350 -0.000 0.000 0.293 43 T C -0.204 174.581 174.700 0.141 0.000 1.027 43 T CA -0.682 61.466 62.100 0.080 0.000 0.988 43 T CB 2.067 70.989 68.868 0.090 0.000 1.043 43 T HN -0.055 nan 8.240 nan 0.000 0.461 44 V N 4.638 124.613 119.914 0.101 0.000 2.408 44 V HA 0.502 4.621 4.120 -0.000 0.000 0.267 44 V C -0.388 175.789 176.094 0.138 0.000 1.047 44 V CA -0.456 61.882 62.300 0.063 0.000 0.937 44 V CB -0.674 31.150 31.823 0.002 0.000 0.999 44 V HN 0.766 nan 8.190 nan 0.000 0.472 45 F N 2.320 122.278 119.950 0.013 0.000 2.556 45 F HA 0.827 5.354 4.527 -0.000 0.000 0.327 45 F C -0.117 175.683 175.800 0.000 0.000 1.059 45 F CA -1.578 56.430 58.000 0.015 0.000 0.953 45 F CB 1.209 40.229 39.000 0.032 0.000 1.227 45 F HN 0.390 nan 8.300 nan 0.000 0.478 46 E N 1.155 121.398 120.200 0.072 0.000 2.175 46 E HA 0.622 4.972 4.350 -0.000 0.000 0.278 46 E C -1.035 175.571 176.600 0.011 0.000 0.969 46 E CA -1.148 55.223 56.400 -0.049 0.000 0.796 46 E CB 1.848 31.548 29.700 -0.000 0.000 1.104 46 E HN 0.846 nan 8.360 nan 0.000 0.395 47 A N 2.900 125.655 122.820 -0.108 0.000 2.260 47 A HA 0.379 4.699 4.320 -0.000 0.000 0.314 47 A C -0.602 176.916 177.584 -0.110 0.000 1.257 47 A CA -0.632 51.358 52.037 -0.078 0.000 0.871 47 A CB 0.979 19.887 19.000 -0.154 0.000 1.166 47 A HN 0.434 nan 8.150 nan 0.000 0.522 48 V N 6.171 126.032 119.914 -0.087 0.000 2.347 48 V HA 0.662 4.782 4.120 -0.000 0.000 0.280 48 V C -0.335 175.662 176.094 -0.161 0.000 1.021 48 V CA -0.585 61.664 62.300 -0.085 0.000 0.847 48 V CB 0.577 32.379 31.823 -0.035 0.000 0.990 48 V HN 0.733 nan 8.190 nan 0.000 0.444 49 I N 3.462 123.913 120.570 -0.197 0.000 2.603 49 I HA 0.765 4.935 4.170 -0.000 0.000 0.300 49 I C -0.565 175.495 176.117 -0.095 0.000 1.017 49 I CA -0.623 60.477 61.300 -0.333 0.000 1.098 49 I CB 2.192 39.767 38.000 -0.708 0.000 1.279 49 I HN 0.513 nan 8.210 nan 0.000 0.437 50 E N 5.674 125.859 120.200 -0.025 0.000 2.248 50 E HA 0.566 4.915 4.350 -0.000 0.000 0.267 50 E C -1.202 175.502 176.600 0.173 0.000 0.877 50 E CA -0.756 55.694 56.400 0.083 0.000 0.759 50 E CB 3.023 32.757 29.700 0.057 0.000 1.182 50 E HN 0.611 nan 8.360 nan 0.000 0.418 51 L N 3.518 124.856 121.223 0.191 0.000 2.678 51 L HA 0.305 4.645 4.340 -0.000 0.000 0.250 51 L C -2.281 174.740 176.870 0.252 0.000 1.455 51 L CA -1.670 53.291 54.840 0.200 0.000 0.823 51 L CB 0.606 42.783 42.059 0.196 0.000 1.107 51 L HN 0.216 nan 8.230 nan 0.000 0.514 52 P HA 0.084 nan 4.420 nan 0.000 0.266 52 P C -1.329 176.148 177.300 0.296 0.000 1.195 52 P CA 0.477 63.692 63.100 0.191 0.000 0.768 52 P CB 0.754 32.513 31.700 0.097 0.000 0.838 53 Y N -1.401 118.916 120.300 0.028 0.000 2.687 53 Y HA 0.308 4.858 4.550 -0.000 0.000 0.338 53 Y C -1.198 174.716 175.900 0.023 0.000 1.189 53 Y CA -1.558 56.557 58.100 0.026 0.000 1.097 53 Y CB 0.117 38.595 38.460 0.030 0.000 1.342 53 Y HN 0.200 nan 8.280 nan 0.000 0.461 54 D N 2.375 122.766 120.400 -0.014 0.000 2.349 54 D HA 0.089 4.729 4.640 -0.000 0.000 0.266 54 D C 0.207 176.387 176.300 -0.201 0.000 1.293 54 D CA 0.196 54.133 54.000 -0.106 0.000 0.926 54 D CB 1.070 41.873 40.800 0.004 0.000 1.090 54 D HN 0.654 nan 8.370 nan 0.000 0.502 55 K N 2.022 122.180 120.400 -0.402 0.000 2.515 55 K HA -0.082 4.237 4.320 -0.000 0.000 0.196 55 K C 1.621 178.180 176.600 -0.068 0.000 1.038 55 K CA 0.734 56.831 56.287 -0.317 0.000 0.967 55 K CB 0.197 32.511 32.500 -0.310 0.000 0.780 55 K HN 0.391 nan 8.250 nan 0.000 0.483 56 Q N -0.336 119.437 119.800 -0.046 0.000 2.398 56 Q HA 0.070 4.410 4.340 -0.000 0.000 0.204 56 Q C -0.038 175.981 176.000 0.033 0.000 0.932 56 Q CA 0.336 56.137 55.803 -0.003 0.000 0.916 56 Q CB 0.287 29.018 28.738 -0.011 0.000 1.024 56 Q HN 0.027 nan 8.270 nan 0.000 0.504 57 V N 2.869 122.818 119.914 0.057 0.000 2.389 57 V HA 0.102 4.222 4.120 -0.000 0.000 0.264 57 V C 0.411 176.570 176.094 0.109 0.000 1.049 57 V CA -0.205 62.144 62.300 0.081 0.000 0.932 57 V CB 0.477 32.357 31.823 0.095 0.000 1.011 57 V HN 0.044 nan 8.190 nan 0.000 0.475 58 K N 4.505 124.955 120.400 0.084 0.000 2.154 58 K HA 0.444 4.764 4.320 -0.000 0.000 0.264 58 K C 0.099 176.748 176.600 0.081 0.000 1.008 58 K CA -0.491 55.847 56.287 0.086 0.000 0.937 58 K CB 1.033 33.572 32.500 0.066 0.000 1.002 58 K HN 0.846 nan 8.250 nan 0.000 0.469 59 Q N -0.224 119.623 119.800 0.078 0.000 2.306 59 Q HA 0.413 4.753 4.340 -0.000 0.000 0.269 59 Q C -0.836 175.201 176.000 0.062 0.000 1.053 59 Q CA -1.014 54.829 55.803 0.066 0.000 0.879 59 Q CB 1.251 30.023 28.738 0.056 0.000 1.344 59 Q HN 0.225 nan 8.270 nan 0.000 0.464 60 V N 2.390 122.341 119.914 0.061 0.000 2.508 60 V HA 0.083 4.202 4.120 -0.000 0.000 0.281 60 V C -0.000 176.133 176.094 0.066 0.000 1.041 60 V CA -0.239 62.100 62.300 0.064 0.000 1.016 60 V CB 0.410 32.276 31.823 0.071 0.000 0.984 60 V HN 0.566 nan 8.190 nan 0.000 0.478 61 L N 4.030 125.293 121.223 0.066 0.000 2.431 61 L HA 0.522 4.862 4.340 -0.000 0.000 0.260 61 L C 1.501 178.420 176.870 0.081 0.000 1.098 61 L CA 0.636 55.519 54.840 0.072 0.000 0.800 61 L CB 0.624 42.722 42.059 0.066 0.000 1.210 61 L HN 0.637 nan 8.230 nan 0.000 0.465 62 A N 1.142 124.019 122.820 0.095 0.000 1.933 62 A HA -0.197 4.122 4.320 -0.000 0.000 0.218 62 A C 1.535 179.168 177.584 0.082 0.000 1.175 62 A CA 1.791 53.894 52.037 0.110 0.000 0.628 62 A CB -0.969 18.113 19.000 0.137 0.000 0.814 62 A HN 0.924 nan 8.150 nan 0.000 0.444 63 N N -1.249 117.490 118.700 0.065 0.000 2.550 63 N HA 0.225 4.965 4.740 -0.000 0.000 0.186 63 N C 1.073 176.604 175.510 0.035 0.000 1.110 63 N CA 1.518 54.596 53.050 0.045 0.000 0.912 63 N CB -0.326 38.183 38.487 0.038 0.000 0.968 63 N HN 0.816 nan 8.380 nan 0.000 0.448 64 G N -1.009 107.818 108.800 0.045 0.000 2.232 64 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.226 64 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.226 64 G C 0.032 174.955 174.900 0.039 0.000 0.996 64 G CA 0.173 45.296 45.100 0.038 0.000 0.626 64 G HN 0.482 nan 8.290 nan 0.000 0.509 65 K N 0.270 120.693 120.400 0.039 0.000 2.179 65 K HA 0.583 4.903 4.320 -0.000 0.000 0.238 65 K C 0.074 176.702 176.600 0.047 0.000 1.033 65 K CA -0.525 55.785 56.287 0.039 0.000 0.926 65 K CB 0.456 32.976 32.500 0.033 0.000 1.151 65 K HN -0.047 nan 8.250 nan 0.000 0.492 66 K N 0.582 121.009 120.400 0.046 0.000 2.138 66 K HA 0.545 4.865 4.320 -0.000 0.000 0.263 66 K C 0.019 176.650 176.600 0.052 0.000 0.965 66 K CA -0.544 55.773 56.287 0.051 0.000 0.868 66 K CB 1.675 34.204 32.500 0.049 0.000 1.083 66 K HN 0.888 nan 8.250 nan 0.000 0.443 67 G N 0.963 109.799 108.800 0.059 0.000 2.554 67 G HA2 0.195 4.155 3.960 -0.000 0.000 0.306 67 G HA3 0.195 4.155 3.960 -0.000 0.000 0.306 67 G C -1.431 173.514 174.900 0.076 0.000 1.320 67 G CA -0.702 44.435 45.100 0.062 0.000 0.800 67 G HN 0.395 nan 8.290 nan 0.000 0.481 68 D N -0.255 120.193 120.400 0.080 0.000 2.368 68 D HA 0.396 5.036 4.640 -0.000 0.000 0.240 68 D C -0.078 176.280 176.300 0.097 0.000 1.169 68 D CA 0.342 54.404 54.000 0.104 0.000 0.906 68 D CB 1.409 42.269 40.800 0.100 0.000 1.187 68 D HN 0.061 nan 8.370 nan 0.000 0.435 69 L N 2.126 123.415 121.223 0.109 0.000 2.344 69 L HA 0.295 4.635 4.340 -0.000 0.000 0.272 69 L C 0.653 177.540 176.870 0.029 0.000 1.035 69 L CA -0.588 54.266 54.840 0.023 0.000 0.807 69 L CB 0.784 42.765 42.059 -0.129 0.000 1.237 69 L HN 0.160 nan 8.230 nan 0.000 0.442 70 N N 0.011 118.719 118.700 0.012 0.000 2.459 70 N HA 0.742 5.482 4.740 -0.000 0.000 0.288 70 N C -0.978 174.528 175.510 -0.006 0.000 1.186 70 N CA -0.416 52.662 53.050 0.046 0.000 0.917 70 N CB 2.510 41.045 38.487 0.081 0.000 1.219 70 N HN 0.390 nan 8.380 nan 0.000 0.525 71 V N -2.882 117.055 119.914 0.038 0.000 3.046 71 V HA 1.056 5.176 4.120 -0.000 0.000 0.316 71 V C 0.215 176.332 176.094 0.038 0.000 1.104 71 V CA -0.703 61.608 62.300 0.018 0.000 1.006 71 V CB 1.468 33.334 31.823 0.072 0.000 1.058 71 V HN 0.734 nan 8.190 nan 0.000 0.440 72 G N 1.849 110.668 108.800 0.032 0.000 2.623 72 G HA2 0.832 4.792 3.960 -0.000 0.000 0.290 72 G HA3 0.832 4.792 3.960 -0.000 0.000 0.290 72 G C -1.342 173.603 174.900 0.074 0.000 1.437 72 G CA -0.308 44.820 45.100 0.047 0.000 0.798 72 G HN 1.893 nan 8.290 nan 0.000 0.488 73 M N -0.937 118.728 119.600 0.109 0.000 2.732 73 M HA 0.801 5.281 4.480 -0.000 0.000 0.272 73 M C -2.031 174.357 176.300 0.146 0.000 1.203 73 M CA -1.085 54.285 55.300 0.117 0.000 0.841 73 M CB 1.608 34.405 32.600 0.329 0.000 1.685 73 M HN 1.227 nan 8.290 nan 0.000 0.492 74 V N 2.011 121.988 119.914 0.105 0.000 2.588 74 V HA 0.880 5.000 4.120 -0.000 0.000 0.304 74 V C -2.148 174.054 176.094 0.181 0.000 1.042 74 V CA -0.691 61.696 62.300 0.145 0.000 0.877 74 V CB 1.939 33.827 31.823 0.108 0.000 0.996 74 V HN 1.053 nan 8.190 nan 0.000 0.425 75 L N 7.717 129.059 121.223 0.199 0.000 2.349 75 L HA 0.668 5.007 4.340 -0.000 0.000 0.278 75 L C -0.725 176.213 176.870 0.114 0.000 0.996 75 L CA -0.011 54.956 54.840 0.213 0.000 0.825 75 L CB 1.584 43.739 42.059 0.161 0.000 1.243 75 L HN 0.640 nan 8.230 nan 0.000 0.412 76 I N 6.607 127.253 120.570 0.125 0.000 2.306 76 I HA 0.317 4.487 4.170 -0.000 0.000 0.288 76 I C -0.469 175.665 176.117 0.028 0.000 1.036 76 I CA -0.292 61.066 61.300 0.096 0.000 1.221 76 I CB 0.655 38.766 38.000 0.185 0.000 1.385 76 I HN 0.458 nan 8.210 nan 0.000 0.472 77 L N 7.522 128.731 121.223 -0.023 0.000 2.352 77 L HA 0.575 4.915 4.340 -0.000 0.000 0.269 77 L C -2.331 174.442 176.870 -0.162 0.000 1.034 77 L CA -2.060 52.699 54.840 -0.136 0.000 0.806 77 L CB 0.887 42.909 42.059 -0.061 0.000 1.244 77 L HN 0.240 nan 8.230 nan 0.000 0.447 78 P HA 0.008 nan 4.420 nan 0.000 0.272 78 P C -0.594 176.662 177.300 -0.074 0.000 1.223 78 P CA -0.389 62.526 63.100 -0.309 0.000 0.784 78 P CB 0.465 31.709 31.700 -0.760 0.000 0.923 79 E N 1.296 121.485 120.200 -0.018 0.000 2.467 79 E HA 0.024 4.373 4.350 -0.000 0.000 0.264 79 E C 1.154 177.805 176.600 0.086 0.000 1.020 79 E CA 1.435 57.859 56.400 0.040 0.000 0.945 79 E CB -0.213 29.505 29.700 0.029 0.000 0.942 79 E HN 0.753 nan 8.360 nan 0.000 0.449 80 G N 3.830 112.669 108.800 0.064 0.000 2.358 80 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.224 80 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.224 80 G C 0.008 174.887 174.900 -0.034 0.000 1.073 80 G CA 0.125 45.219 45.100 -0.010 0.000 0.635 80 G HN 0.469 nan 8.290 nan 0.000 0.509 81 F N 2.768 122.661 119.950 -0.095 0.000 2.443 81 F HA 0.652 5.179 4.527 -0.000 0.000 0.353 81 F C 0.928 176.701 175.800 -0.045 0.000 1.101 81 F CA -0.028 57.943 58.000 -0.048 0.000 1.226 81 F CB 0.932 39.913 39.000 -0.033 0.000 1.140 81 F HN 0.257 nan 8.300 nan 0.000 0.557 82 E N 1.367 121.621 120.200 0.089 0.000 2.458 82 E HA 0.364 4.713 4.350 -0.000 0.000 0.278 82 E C -1.661 174.924 176.600 -0.026 0.000 1.004 82 E CA -1.453 54.965 56.400 0.029 0.000 0.823 82 E CB 2.247 31.953 29.700 0.010 0.000 1.396 82 E HN 0.331 nan 8.360 nan 0.000 0.463 83 L N 1.638 122.840 121.223 -0.035 0.000 2.490 83 L HA 0.240 4.580 4.340 -0.000 0.000 0.274 83 L C -0.368 176.475 176.870 -0.046 0.000 1.201 83 L CA 0.370 55.171 54.840 -0.064 0.000 0.869 83 L CB 0.294 42.346 42.059 -0.012 0.000 1.123 83 L HN 0.637 nan 8.230 nan 0.000 0.484 84 A N 6.823 129.599 122.820 -0.073 0.000 2.488 84 A HA 0.476 4.795 4.320 -0.000 0.000 0.249 84 A C -2.226 175.355 177.584 -0.005 0.000 1.083 84 A CA -1.041 50.967 52.037 -0.047 0.000 0.768 84 A CB -0.817 18.143 19.000 -0.067 0.000 1.017 84 A HN 0.732 nan 8.150 nan 0.000 0.496 85 P HA 0.131 nan 4.420 nan 0.000 0.269 85 P C -1.959 175.355 177.300 0.023 0.000 1.215 85 P CA -1.023 62.089 63.100 0.019 0.000 0.780 85 P CB 0.221 31.929 31.700 0.013 0.000 0.898 86 P HA -0.217 nan 4.420 nan 0.000 0.216 86 P C 0.930 178.243 177.300 0.020 0.000 1.153 86 P CA 1.534 64.652 63.100 0.031 0.000 0.858 86 P CB -0.306 31.413 31.700 0.032 0.000 0.789 87 D N -1.415 118.995 120.400 0.016 0.000 2.384 87 D HA -0.154 4.485 4.640 -0.000 0.000 0.222 87 D C 1.370 177.677 176.300 0.010 0.000 0.976 87 D CA 0.784 54.791 54.000 0.012 0.000 0.915 87 D CB -0.284 40.522 40.800 0.010 0.000 0.896 87 D HN 0.151 nan 8.370 nan 0.000 0.523 88 R N 0.163 120.669 120.500 0.009 0.000 2.365 88 R HA 0.212 4.552 4.340 -0.000 0.000 0.223 88 R C 0.060 176.365 176.300 0.007 0.000 0.899 88 R CA -0.090 56.014 56.100 0.007 0.000 1.059 88 R CB 0.835 31.135 30.300 0.001 0.000 1.086 88 R HN 0.076 nan 8.270 nan 0.000 0.522 89 V N 4.320 124.240 119.914 0.010 0.000 2.385 89 V HA 0.233 4.353 4.120 -0.000 0.000 0.269 89 V C -2.115 173.988 176.094 0.016 0.000 1.043 89 V CA -1.852 60.454 62.300 0.011 0.000 0.906 89 V CB 1.252 33.086 31.823 0.018 0.000 0.995 89 V HN -0.040 nan 8.190 nan 0.000 0.467 90 P HA 0.069 nan 4.420 nan 0.000 0.268 90 P C 0.820 178.132 177.300 0.019 0.000 1.208 90 P CA 0.188 63.299 63.100 0.017 0.000 0.777 90 P CB 0.719 32.430 31.700 0.018 0.000 0.875 91 A N 2.635 125.466 122.820 0.018 0.000 1.917 91 A HA -0.248 4.071 4.320 -0.000 0.000 0.219 91 A C 1.916 179.513 177.584 0.021 0.000 1.182 91 A CA 1.595 53.643 52.037 0.019 0.000 0.633 91 A CB -1.024 17.985 19.000 0.015 0.000 0.819 91 A HN 0.552 nan 8.150 nan 0.000 0.448 92 E N 0.011 120.223 120.200 0.020 0.000 2.058 92 E HA -0.193 4.157 4.350 -0.000 0.000 0.194 92 E C 2.014 178.630 176.600 0.027 0.000 0.997 92 E CA 1.416 57.830 56.400 0.022 0.000 0.801 92 E CB -0.498 29.214 29.700 0.020 0.000 0.746 92 E HN 0.764 nan 8.360 nan 0.000 0.450 93 I N 0.911 121.497 120.570 0.027 0.000 2.252 93 I HA -0.232 3.938 4.170 -0.000 0.000 0.245 93 I C 2.332 178.474 176.117 0.042 0.000 1.102 93 I CA 0.986 62.305 61.300 0.031 0.000 1.385 93 I CB -0.229 37.785 38.000 0.022 0.000 1.064 93 I HN 0.022 nan 8.210 nan 0.000 0.414 94 K N 0.594 121.017 120.400 0.040 0.000 2.147 94 K HA -0.243 4.077 4.320 -0.000 0.000 0.205 94 K C 2.005 178.636 176.600 0.052 0.000 1.049 94 K CA 1.421 57.737 56.287 0.048 0.000 0.936 94 K CB -0.152 32.371 32.500 0.038 0.000 0.722 94 K HN 0.346 nan 8.250 nan 0.000 0.446 95 E N 1.290 121.515 120.200 0.043 0.000 2.107 95 E HA -0.153 4.197 4.350 -0.000 0.000 0.191 95 E C 1.562 178.194 176.600 0.053 0.000 0.982 95 E CA 1.072 57.497 56.400 0.042 0.000 0.809 95 E CB 0.273 29.991 29.700 0.031 0.000 0.756 95 E HN 0.181 nan 8.360 nan 0.000 0.459 96 K N -0.113 120.320 120.400 0.055 0.000 2.062 96 K HA -0.068 4.252 4.320 -0.000 0.000 0.205 96 K C 2.131 178.789 176.600 0.097 0.000 1.051 96 K CA 1.142 57.467 56.287 0.064 0.000 0.941 96 K CB 0.076 32.608 32.500 0.052 0.000 0.719 96 K HN 0.020 nan 8.250 nan 0.000 0.440 97 V N 0.700 120.677 119.914 0.104 0.000 2.295 97 V HA -0.155 3.964 4.120 -0.000 0.000 0.246 97 V C 1.395 177.579 176.094 0.149 0.000 1.049 97 V CA 1.704 64.092 62.300 0.146 0.000 1.024 97 V CB -1.151 30.766 31.823 0.156 0.000 0.648 97 V HN 0.710 nan 8.190 nan 0.000 0.447 98 G N -0.019 108.853 108.800 0.120 0.000 2.584 98 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.229 98 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.229 98 G C -0.002 174.952 174.900 0.091 0.000 1.320 98 G CA 0.228 45.409 45.100 0.135 0.000 0.891 98 G HN 0.508 nan 8.290 nan 0.000 0.573 99 N N 0.553 119.322 118.700 0.114 0.000 2.843 99 N HA 0.367 5.107 4.740 -0.000 0.000 0.284 99 N C 0.323 175.794 175.510 -0.065 0.000 1.274 99 N CA 0.031 53.105 53.050 0.041 0.000 1.045 99 N CB -0.572 37.957 38.487 0.069 0.000 1.370 99 N HN 0.532 nan 8.380 nan 0.000 0.525 100 L N 0.856 121.982 121.223 -0.162 0.000 2.325 100 L HA 0.291 4.631 4.340 -0.000 0.000 0.279 100 L C -0.712 175.986 176.870 -0.288 0.000 1.054 100 L CA -0.981 53.619 54.840 -0.401 0.000 0.804 100 L CB 0.854 42.508 42.059 -0.675 0.000 1.200 100 L HN 0.203 nan 8.230 nan 0.000 0.436 101 Y N 3.398 123.428 120.300 -0.449 0.000 2.712 101 Y HA 0.360 4.910 4.550 -0.000 0.000 0.328 101 Y C -0.894 174.847 175.900 -0.266 0.000 0.995 101 Y CA -1.318 56.617 58.100 -0.276 0.000 1.283 101 Y CB 0.035 38.400 38.460 -0.159 0.000 1.092 101 Y HN 0.271 nan 8.280 nan 0.000 0.519 102 Y N 3.775 123.973 120.300 -0.171 0.000 2.442 102 Y HA 0.319 4.869 4.550 -0.000 0.000 0.330 102 Y C 0.384 176.023 175.900 -0.435 0.000 1.129 102 Y CA 0.148 58.109 58.100 -0.232 0.000 1.365 102 Y CB 0.649 39.046 38.460 -0.104 0.000 1.233 102 Y HN 0.458 nan 8.280 nan 0.000 0.529 103 Q N 5.521 125.172 119.800 -0.247 0.000 2.365 103 Q HA 0.383 4.723 4.340 -0.000 0.000 0.269 103 Q C -2.609 173.346 176.000 -0.074 0.000 1.061 103 Q CA -2.532 53.096 55.803 -0.292 0.000 0.816 103 Q CB 2.429 30.924 28.738 -0.405 0.000 1.325 103 Q HN 0.368 nan 8.270 nan 0.000 0.446 104 P HA -0.120 nan 4.420 nan 0.000 0.268 104 P C -0.180 177.165 177.300 0.076 0.000 1.205 104 P CA 0.181 63.308 63.100 0.044 0.000 0.771 104 P CB 0.722 32.445 31.700 0.039 0.000 0.858 105 Y N 2.983 123.290 120.300 0.011 0.000 2.139 105 Y HA -0.223 4.327 4.550 -0.000 0.000 0.282 105 Y C 1.228 177.143 175.900 0.025 0.000 1.179 105 Y CA 2.294 60.408 58.100 0.024 0.000 1.161 105 Y CB 0.101 38.583 38.460 0.037 0.000 0.970 105 Y HN 0.565 nan 8.280 nan 0.000 0.511 106 S N -3.608 112.169 115.700 0.128 0.000 2.588 106 S HA 0.365 4.835 4.470 -0.000 0.000 0.269 106 S C -2.359 172.280 174.600 0.064 0.000 1.157 106 S CA -1.057 57.178 58.200 0.058 0.000 0.824 106 S CB 1.833 65.092 63.200 0.098 0.000 1.126 106 S HN -0.210 nan 8.310 nan 0.000 0.464 107 P HA -0.016 nan 4.420 nan 0.000 0.219 107 P C 0.409 177.736 177.300 0.046 0.000 1.146 107 P CA 1.237 64.360 63.100 0.039 0.000 0.808 107 P CB 0.012 31.730 31.700 0.030 0.000 0.779 108 E N -1.338 118.896 120.200 0.056 0.000 2.479 108 E HA 0.041 4.391 4.350 -0.000 0.000 0.193 108 E C 0.292 176.931 176.600 0.066 0.000 1.049 108 E CA 0.360 56.793 56.400 0.055 0.000 0.870 108 E CB -0.174 29.557 29.700 0.053 0.000 0.944 108 E HN 0.375 nan 8.360 nan 0.000 0.492 109 Q N 0.207 120.058 119.800 0.085 0.000 3.075 109 Q HA 0.219 4.559 4.340 -0.000 0.000 0.318 109 Q C 0.259 176.312 176.000 0.090 0.000 0.907 109 Q CA -0.259 55.600 55.803 0.093 0.000 0.882 109 Q CB 0.869 29.689 28.738 0.137 0.000 1.386 109 Q HN -0.116 nan 8.270 nan 0.000 0.408 110 K N 0.688 121.126 120.400 0.064 0.000 2.365 110 K HA -0.058 4.261 4.320 -0.000 0.000 0.199 110 K C 1.135 177.768 176.600 0.054 0.000 1.045 110 K CA 0.584 56.903 56.287 0.054 0.000 0.962 110 K CB 0.124 32.647 32.500 0.039 0.000 0.759 110 K HN 0.508 nan 8.250 nan 0.000 0.469 111 N N 0.722 119.457 118.700 0.058 0.000 2.461 111 N HA -0.051 4.689 4.740 -0.000 0.000 0.188 111 N C 0.128 175.665 175.510 0.045 0.000 1.134 111 N CA 0.183 53.268 53.050 0.058 0.000 0.878 111 N CB 0.191 38.711 38.487 0.056 0.000 0.972 111 N HN 0.136 nan 8.380 nan 0.000 0.456 112 I N 1.403 122.009 120.570 0.060 0.000 2.439 112 I HA 0.340 4.510 4.170 -0.000 0.000 0.285 112 I C -0.674 175.511 176.117 0.113 0.000 1.021 112 I CA -0.678 60.662 61.300 0.067 0.000 1.091 112 I CB 1.785 39.802 38.000 0.029 0.000 1.242 112 I HN -0.168 nan 8.210 nan 0.000 0.439 113 L N 6.957 128.239 121.223 0.098 0.000 2.333 113 L HA 0.808 5.148 4.340 -0.000 0.000 0.269 113 L C -0.463 176.504 176.870 0.161 0.000 1.010 113 L CA -1.087 53.816 54.840 0.105 0.000 0.818 113 L CB 2.151 44.228 42.059 0.029 0.000 1.306 113 L HN 0.363 nan 8.230 nan 0.000 0.430 114 V N -0.064 119.943 119.914 0.155 0.000 3.078 114 V HA 0.918 5.038 4.120 -0.000 0.000 0.311 114 V C -0.724 175.439 176.094 0.115 0.000 1.138 114 V CA -0.701 61.691 62.300 0.153 0.000 1.007 114 V CB 2.083 33.980 31.823 0.122 0.000 1.045 114 V HN 0.521 nan 8.190 nan 0.000 0.432 115 V N -0.762 119.209 119.914 0.096 0.000 3.120 115 V HA 1.071 5.191 4.120 -0.000 0.000 0.303 115 V C 0.323 176.408 176.094 -0.015 0.000 1.238 115 V CA -0.091 62.197 62.300 -0.019 0.000 1.008 115 V CB 0.826 32.607 31.823 -0.069 0.000 1.064 115 V HN 2.422 nan 8.190 nan 0.000 0.434 116 G N 1.941 110.702 108.800 -0.065 0.000 2.587 116 G HA2 0.160 4.120 3.960 -0.000 0.000 0.686 116 G HA3 0.160 4.120 3.960 -0.000 0.000 0.686 116 G C -3.120 171.769 174.900 -0.019 0.000 1.236 116 G CA -0.383 44.702 45.100 -0.025 0.000 0.820 116 G HN 0.900 nan 8.290 nan 0.000 0.645 117 P HA 0.526 nan 4.420 nan 0.000 0.276 117 P C 0.004 177.312 177.300 0.014 0.000 1.230 117 P CA 0.065 63.194 63.100 0.047 0.000 0.776 117 P CB 1.421 33.191 31.700 0.117 0.000 0.888 118 V N -0.045 119.892 119.914 0.039 0.000 2.925 118 V HA 0.534 4.654 4.120 -0.000 0.000 0.311 118 V C -2.991 173.223 176.094 0.200 0.000 1.104 118 V CA -3.302 59.045 62.300 0.078 0.000 0.954 118 V CB 1.586 33.352 31.823 -0.096 0.000 1.022 118 V HN 0.220 nan 8.190 nan 0.000 0.427 119 P HA 0.165 nan 4.420 nan 0.000 0.260 119 P C 1.105 178.555 177.300 0.250 0.000 1.185 119 P CA 0.829 64.059 63.100 0.217 0.000 0.763 119 P CB 0.789 32.583 31.700 0.158 0.000 0.776 120 G N 4.563 113.496 108.800 0.222 0.000 2.448 120 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.219 120 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.219 120 G C 1.211 176.288 174.900 0.296 0.000 1.127 120 G CA 0.383 45.668 45.100 0.307 0.000 0.766 120 G HN 0.561 nan 8.290 nan 0.000 0.552 121 K N 0.282 120.798 120.400 0.193 0.000 2.209 121 K HA -0.030 4.290 4.320 -0.000 0.000 0.204 121 K C 2.117 178.697 176.600 -0.035 0.000 1.048 121 K CA 1.550 57.874 56.287 0.063 0.000 0.940 121 K CB -0.109 32.414 32.500 0.039 0.000 0.729 121 K HN 0.340 nan 8.250 nan 0.000 0.451 122 K N -0.617 119.716 120.400 -0.112 0.000 2.370 122 K HA 0.058 4.378 4.320 -0.000 0.000 0.194 122 K C -0.016 176.272 176.600 -0.520 0.000 1.070 122 K CA -0.033 56.027 56.287 -0.378 0.000 0.998 122 K CB 0.563 32.699 32.500 -0.607 0.000 0.911 122 K HN 0.133 nan 8.250 nan 0.000 0.533 123 Y N 0.457 120.807 120.300 0.083 0.000 2.716 123 Y HA 0.155 4.705 4.550 -0.000 0.000 0.260 123 Y C 1.341 177.314 175.900 0.122 0.000 1.141 123 Y CA -0.434 57.718 58.100 0.087 0.000 1.168 123 Y CB 0.666 39.168 38.460 0.070 0.000 1.189 123 Y HN 0.064 nan 8.280 nan 0.000 0.549 124 S N -0.863 114.975 115.700 0.231 0.000 2.442 124 S HA -0.147 4.322 4.470 -0.000 0.000 0.236 124 S C 0.645 175.361 174.600 0.193 0.000 1.007 124 S CA 0.788 59.140 58.200 0.253 0.000 0.965 124 S CB 0.135 63.463 63.200 0.214 0.000 0.773 124 S HN 0.573 nan 8.310 nan 0.000 0.504 125 E N -0.135 120.162 120.200 0.161 0.000 2.248 125 E HA 0.649 4.999 4.350 -0.000 0.000 0.267 125 E C -1.321 175.377 176.600 0.163 0.000 0.877 125 E CA -0.698 55.778 56.400 0.126 0.000 0.759 125 E CB 1.329 31.075 29.700 0.076 0.000 1.182 125 E HN 0.302 nan 8.360 nan 0.000 0.418 126 M N 2.488 122.171 119.600 0.138 0.000 2.593 126 M HA 0.443 4.923 4.480 -0.000 0.000 0.290 126 M C -1.355 175.008 176.300 0.105 0.000 1.244 126 M CA -1.130 54.275 55.300 0.175 0.000 0.857 126 M CB 2.539 35.275 32.600 0.226 0.000 1.738 126 M HN 0.245 nan 8.290 nan 0.000 0.461 127 V N 2.310 122.307 119.914 0.139 0.000 2.448 127 V HA 0.540 4.660 4.120 -0.000 0.000 0.295 127 V C -0.780 175.354 176.094 0.066 0.000 1.025 127 V CA -0.759 61.579 62.300 0.064 0.000 0.859 127 V CB 1.899 33.761 31.823 0.064 0.000 0.988 127 V HN 0.616 nan 8.190 nan 0.000 0.431 128 V N 7.072 126.904 119.914 -0.137 0.000 2.378 128 V HA 0.396 4.516 4.120 -0.000 0.000 0.288 128 V C -2.253 173.639 176.094 -0.338 0.000 1.016 128 V CA -1.851 60.197 62.300 -0.421 0.000 0.840 128 V CB 2.012 33.427 31.823 -0.680 0.000 0.994 128 V HN 0.740 nan 8.190 nan 0.000 0.431 129 P HA 0.307 nan 4.420 nan 0.000 0.280 129 P C -0.937 176.169 177.300 -0.323 0.000 1.300 129 P CA 0.012 62.981 63.100 -0.219 0.000 0.785 129 P CB 0.996 32.649 31.700 -0.079 0.000 0.874 130 I N 4.794 125.042 120.570 -0.537 0.000 2.493 130 I HA 0.337 4.507 4.170 -0.000 0.000 0.298 130 I C 0.304 176.163 176.117 -0.431 0.000 0.998 130 I CA -1.247 59.696 61.300 -0.595 0.000 1.137 130 I CB 1.728 39.095 38.000 -1.055 0.000 1.310 130 I HN 0.236 nan 8.210 nan 0.000 0.445 131 L N 6.121 127.246 121.223 -0.164 0.000 2.287 131 L HA 0.439 4.779 4.340 -0.000 0.000 0.287 131 L C 0.420 177.268 176.870 -0.036 0.000 1.022 131 L CA -0.063 54.746 54.840 -0.052 0.000 0.814 131 L CB 1.266 43.292 42.059 -0.055 0.000 1.217 131 L HN 0.724 nan 8.230 nan 0.000 0.420 132 S N 6.561 122.271 115.700 0.017 0.000 2.565 132 S HA 0.572 5.042 4.470 -0.000 0.000 0.276 132 S C -2.362 171.991 174.600 -0.412 0.000 1.326 132 S CA -0.943 57.056 58.200 -0.334 0.000 1.045 132 S CB 0.477 63.598 63.200 -0.131 0.000 0.918 132 S HN 0.639 nan 8.310 nan 0.000 0.505 133 P HA 0.261 nan 4.420 nan 0.000 0.277 133 P C -1.076 176.080 177.300 -0.240 0.000 1.276 133 P CA -0.231 62.639 63.100 -0.383 0.000 0.788 133 P CB 0.475 31.919 31.700 -0.427 0.000 1.114 134 D N -0.262 120.046 120.400 -0.153 0.000 2.462 134 D HA 0.280 4.919 4.640 -0.000 0.000 0.245 134 D C -1.944 174.288 176.300 -0.112 0.000 1.122 134 D CA -2.472 51.471 54.000 -0.094 0.000 0.864 134 D CB 1.049 41.821 40.800 -0.047 0.000 1.098 134 D HN -0.033 nan 8.370 nan 0.000 0.541 135 P HA -0.102 nan 4.420 nan 0.000 0.219 135 P C 1.039 178.268 177.300 -0.118 0.000 1.146 135 P CA 1.086 64.036 63.100 -0.250 0.000 0.808 135 P CB 0.359 31.654 31.700 -0.676 0.000 0.779 136 A N -0.322 122.474 122.820 -0.040 0.000 1.972 136 A HA -0.203 4.117 4.320 -0.000 0.000 0.219 136 A C 1.984 179.564 177.584 -0.007 0.000 1.169 136 A CA 1.737 53.780 52.037 0.010 0.000 0.635 136 A CB -0.699 18.328 19.000 0.045 0.000 0.810 136 A HN 0.212 nan 8.150 nan 0.000 0.446 137 K N -1.561 118.826 120.400 -0.022 0.000 2.365 137 K HA 0.080 4.400 4.320 -0.000 0.000 0.195 137 K C 0.267 176.850 176.600 -0.029 0.000 1.079 137 K CA 0.009 56.284 56.287 -0.020 0.000 0.979 137 K CB 0.290 32.779 32.500 -0.018 0.000 0.929 137 K HN 0.293 nan 8.250 nan 0.000 0.523 138 N N 2.062 120.733 118.700 -0.047 0.000 2.527 138 N HA 0.088 4.828 4.740 -0.000 0.000 0.236 138 N C -0.062 175.420 175.510 -0.048 0.000 0.999 138 N CA 0.079 53.101 53.050 -0.047 0.000 0.935 138 N CB 0.912 39.360 38.487 -0.066 0.000 1.132 138 N HN 0.002 nan 8.380 nan 0.000 0.511 139 K N 1.683 122.066 120.400 -0.028 0.000 2.362 139 K HA 0.031 4.350 4.320 -0.000 0.000 0.200 139 K C 0.697 177.290 176.600 -0.011 0.000 1.046 139 K CA 0.591 56.865 56.287 -0.021 0.000 0.952 139 K CB 0.320 32.815 32.500 -0.008 0.000 0.753 139 K HN 0.475 nan 8.250 nan 0.000 0.466 140 N N 0.586 119.283 118.700 -0.006 0.000 2.515 140 N HA -0.032 4.708 4.740 -0.000 0.000 0.185 140 N C 0.080 175.608 175.510 0.030 0.000 1.109 140 N CA 0.525 53.583 53.050 0.013 0.000 0.903 140 N CB 0.417 38.911 38.487 0.012 0.000 0.969 140 N HN -0.078 nan 8.380 nan 0.000 0.450 141 V N -0.418 119.500 119.914 0.006 0.000 2.864 141 V HA 0.521 4.641 4.120 -0.000 0.000 0.314 141 V C 0.064 176.156 176.094 -0.003 0.000 1.073 141 V CA -0.706 61.620 62.300 0.043 0.000 0.956 141 V CB 2.170 33.971 31.823 -0.037 0.000 1.023 141 V HN -0.016 nan 8.190 nan 0.000 0.435 142 S N 1.059 116.815 115.700 0.093 0.000 2.720 142 S HA 0.640 5.109 4.470 -0.000 0.000 0.287 142 S C -1.593 172.947 174.600 -0.100 0.000 1.168 142 S CA -0.491 57.645 58.200 -0.107 0.000 0.832 142 S CB 1.358 64.544 63.200 -0.023 0.000 1.166 142 S HN 0.458 nan 8.310 nan 0.000 0.493 143 Y N 2.066 122.408 120.300 0.071 0.000 2.568 143 Y HA 0.481 5.031 4.550 -0.000 0.000 0.338 143 Y C -0.246 175.615 175.900 -0.064 0.000 1.245 143 Y CA -0.247 57.873 58.100 0.033 0.000 1.667 143 Y CB -0.633 37.836 38.460 0.014 0.000 1.568 143 Y HN 0.274 nan 8.280 nan 0.000 0.471 144 L N 0.942 122.108 121.223 -0.096 0.000 2.250 144 L HA 0.505 4.845 4.340 -0.000 0.000 0.252 144 L C -0.288 176.345 176.870 -0.395 0.000 1.054 144 L CA -1.647 52.992 54.840 -0.336 0.000 0.856 144 L CB 1.344 43.030 42.059 -0.621 0.000 1.443 144 L HN 0.116 nan 8.230 nan 0.000 0.427 145 K N 0.328 120.521 120.400 -0.345 0.000 2.267 145 K HA 0.416 4.736 4.320 -0.000 0.000 0.282 145 K C -1.658 174.757 176.600 -0.309 0.000 1.078 145 K CA -0.292 55.862 56.287 -0.220 0.000 0.903 145 K CB 0.336 32.757 32.500 -0.131 0.000 1.111 145 K HN 0.355 nan 8.250 nan 0.000 0.475 146 Y N 5.209 125.453 120.300 -0.093 0.000 2.342 146 Y HA 0.295 4.845 4.550 -0.000 0.000 0.334 146 Y C -1.904 173.847 175.900 -0.249 0.000 1.067 146 Y CA -2.367 55.630 58.100 -0.172 0.000 1.128 146 Y CB 1.172 39.476 38.460 -0.261 0.000 1.200 146 Y HN 0.557 nan 8.280 nan 0.000 0.464 147 P HA 0.370 nan 4.420 nan 0.000 0.281 147 P C -0.825 176.154 177.300 -0.534 0.000 1.249 147 P CA -0.096 62.805 63.100 -0.332 0.000 0.810 147 P CB 1.847 33.334 31.700 -0.355 0.000 1.008 148 I N 2.322 122.540 120.570 -0.586 0.000 2.512 148 I HA 0.275 4.445 4.170 -0.000 0.000 0.287 148 I C -0.677 175.185 176.117 -0.426 0.000 1.069 148 I CA -0.878 60.143 61.300 -0.465 0.000 1.056 148 I CB 1.521 39.391 38.000 -0.218 0.000 1.229 148 I HN 0.243 nan 8.210 nan 0.000 0.429 149 Y N 5.990 126.307 120.300 0.028 0.000 2.342 149 Y HA 0.563 5.113 4.550 -0.000 0.000 0.334 149 Y C -0.436 175.553 175.900 0.148 0.000 1.067 149 Y CA -0.919 57.218 58.100 0.062 0.000 1.128 149 Y CB 1.324 39.795 38.460 0.019 0.000 1.200 149 Y HN 0.366 nan 8.280 nan 0.000 0.464 150 F N 1.312 121.337 119.950 0.125 0.000 2.565 150 F HA 0.852 5.379 4.527 -0.000 0.000 0.313 150 F C -0.474 175.354 175.800 0.046 0.000 1.091 150 F CA -1.288 56.751 58.000 0.064 0.000 0.915 150 F CB 2.209 41.221 39.000 0.020 0.000 1.208 150 F HN 0.522 nan 8.300 nan 0.000 0.453 151 G N 2.503 110.819 108.800 -0.806 0.000 2.737 151 G HA2 0.552 4.512 3.960 -0.000 0.000 0.290 151 G HA3 0.552 4.512 3.960 -0.000 0.000 0.290 151 G C -1.254 173.143 174.900 -0.838 0.000 1.482 151 G CA -0.589 44.142 45.100 -0.615 0.000 1.017 151 G HN 1.040 nan 8.290 nan 0.000 0.529 152 G N 0.419 108.656 108.800 -0.939 0.000 2.513 152 G HA2 0.538 4.498 3.960 -0.000 0.000 0.317 152 G HA3 0.538 4.498 3.960 -0.000 0.000 0.317 152 G C -1.143 173.692 174.900 -0.108 0.000 1.277 152 G CA -0.754 44.081 45.100 -0.441 0.000 0.955 152 G HN 0.711 nan 8.290 nan 0.000 0.484 153 N N -0.101 118.608 118.700 0.014 0.000 2.265 153 N HA 0.689 5.429 4.740 -0.000 0.000 0.300 153 N C -0.422 175.005 175.510 -0.138 0.000 1.148 153 N CA -0.868 52.148 53.050 -0.057 0.000 0.772 153 N CB 1.723 40.043 38.487 -0.278 0.000 1.434 153 N HN 0.577 nan 8.380 nan 0.000 0.481 154 R N 2.144 122.528 120.500 -0.193 0.000 2.621 154 R HA 0.779 5.119 4.340 -0.000 0.000 0.284 154 R C -0.560 175.613 176.300 -0.212 0.000 0.998 154 R CA -0.436 55.512 56.100 -0.254 0.000 0.895 154 R CB 0.361 30.389 30.300 -0.454 0.000 1.195 154 R HN 0.803 nan 8.270 nan 0.000 0.450 155 G N 2.497 111.205 108.800 -0.154 0.000 2.675 155 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.686 155 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.686 155 G C -1.083 173.856 174.900 0.065 0.000 1.215 155 G CA -0.929 44.142 45.100 -0.050 0.000 0.777 155 G HN 0.702 nan 8.290 nan 0.000 0.638 156 R N 0.373 120.906 120.500 0.055 0.000 2.590 156 R HA 0.454 4.794 4.340 -0.000 0.000 0.274 156 R C 1.387 177.678 176.300 -0.014 0.000 1.061 156 R CA 0.350 56.467 56.100 0.029 0.000 1.081 156 R CB 0.554 30.847 30.300 -0.011 0.000 0.984 156 R HN 0.948 nan 8.270 nan 0.000 0.448 157 G N 0.883 109.516 108.800 -0.279 0.000 2.651 157 G HA2 -0.006 3.954 3.960 -0.000 0.000 0.260 157 G HA3 -0.006 3.954 3.960 -0.000 0.000 0.260 157 G C 0.115 174.756 174.900 -0.431 0.000 1.216 157 G CA -0.338 44.313 45.100 -0.748 0.000 0.913 157 G HN 0.500 nan 8.290 nan 0.000 0.535 158 Q N -1.823 117.738 119.800 -0.398 0.000 2.378 158 Q HA 0.346 4.685 4.340 -0.000 0.000 0.216 158 Q C 0.412 176.261 176.000 -0.251 0.000 0.892 158 Q CA 0.076 55.731 55.803 -0.248 0.000 0.931 158 Q CB 1.024 29.658 28.738 -0.173 0.000 1.086 158 Q HN 0.314 nan 8.270 nan 0.000 0.528 159 V N -0.244 119.468 119.914 -0.338 0.000 3.048 159 V HA 0.433 4.553 4.120 -0.000 0.000 0.303 159 V C -1.706 174.183 176.094 -0.343 0.000 1.214 159 V CA -1.059 61.095 62.300 -0.243 0.000 0.984 159 V CB 1.407 33.146 31.823 -0.139 0.000 1.054 159 V HN 0.112 nan 8.190 nan 0.000 0.430 160 Y N 4.473 124.687 120.300 -0.142 0.000 2.408 160 Y HA 0.481 5.030 4.550 -0.000 0.000 0.324 160 Y C -1.408 174.321 175.900 -0.286 0.000 1.302 160 Y CA -1.667 56.288 58.100 -0.241 0.000 1.384 160 Y CB 0.364 38.706 38.460 -0.197 0.000 1.367 160 Y HN 0.426 nan 8.280 nan 0.000 0.525 161 P HA -0.184 nan 4.420 nan 0.000 0.217 161 P C 0.399 177.626 177.300 -0.122 0.000 1.148 161 P CA 2.045 65.001 63.100 -0.241 0.000 0.828 161 P CB 0.094 31.570 31.700 -0.373 0.000 0.783 162 D N -2.565 117.783 120.400 -0.086 0.000 2.328 162 D HA 0.120 4.760 4.640 -0.000 0.000 0.221 162 D C 1.405 177.685 176.300 -0.034 0.000 1.072 162 D CA 0.508 54.472 54.000 -0.060 0.000 0.850 162 D CB -0.740 40.022 40.800 -0.063 0.000 0.922 162 D HN 0.231 nan 8.370 nan 0.000 0.516 163 G N 0.058 108.847 108.800 -0.018 0.000 2.213 163 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.236 163 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.236 163 G C 0.260 175.170 174.900 0.017 0.000 0.991 163 G CA 0.008 45.101 45.100 -0.011 0.000 0.629 163 G HN 0.450 nan 8.290 nan 0.000 0.517 164 K N 1.045 121.477 120.400 0.054 0.000 2.355 164 K HA 0.378 4.698 4.320 -0.000 0.000 0.270 164 K C 0.472 177.184 176.600 0.186 0.000 1.003 164 K CA 0.218 56.557 56.287 0.086 0.000 0.957 164 K CB 0.529 33.047 32.500 0.031 0.000 0.939 164 K HN 0.256 nan 8.250 nan 0.000 0.482 165 K N 1.103 121.578 120.400 0.125 0.000 2.118 165 K HA 0.119 4.438 4.320 -0.000 0.000 0.267 165 K C 0.271 177.029 176.600 0.263 0.000 0.991 165 K CA -0.513 55.822 56.287 0.081 0.000 0.916 165 K CB 1.375 33.798 32.500 -0.129 0.000 1.041 165 K HN 0.678 nan 8.250 nan 0.000 0.455 166 S N 0.650 116.462 115.700 0.186 0.000 2.652 166 S HA 0.056 4.526 4.470 -0.000 0.000 0.267 166 S C 0.834 175.605 174.600 0.286 0.000 1.201 166 S CA -0.585 57.785 58.200 0.284 0.000 0.996 166 S CB 0.517 63.716 63.200 -0.003 0.000 1.054 166 S HN 0.800 nan 8.310 nan 0.000 0.561 167 N N -0.228 118.630 118.700 0.263 0.000 2.336 167 N HA -0.015 4.725 4.740 -0.000 0.000 0.189 167 N C -0.191 175.453 175.510 0.223 0.000 1.113 167 N CA 0.030 53.249 53.050 0.281 0.000 0.858 167 N CB -0.758 37.823 38.487 0.158 0.000 0.970 167 N HN 0.587 nan 8.380 nan 0.000 0.471 168 N N 0.213 119.001 118.700 0.145 0.000 3.170 168 N HA 0.159 4.899 4.740 -0.000 0.000 0.305 168 N C -1.345 174.199 175.510 0.056 0.000 1.499 168 N CA -0.119 52.984 53.050 0.088 0.000 1.110 168 N CB 0.186 38.699 38.487 0.042 0.000 1.390 168 N HN 0.200 nan 8.380 nan 0.000 0.508 169 T N -0.778 113.836 114.554 0.099 0.000 2.677 169 T HA 0.383 4.733 4.350 -0.000 0.000 0.305 169 T C -1.258 173.474 174.700 0.052 0.000 1.569 169 T CA -0.654 61.456 62.100 0.017 0.000 0.984 169 T CB 0.220 69.034 68.868 -0.090 0.000 1.629 169 T HN 0.033 nan 8.240 nan 0.000 0.494 170 I N 2.328 122.877 120.570 -0.035 0.000 2.474 170 I HA 0.352 4.522 4.170 -0.000 0.000 0.287 170 I C -0.850 175.190 176.117 -0.129 0.000 1.048 170 I CA -0.445 60.856 61.300 0.001 0.000 1.383 170 I CB 0.591 38.580 38.000 -0.019 0.000 1.412 170 I HN 0.524 nan 8.210 nan 0.000 0.531 171 Y N 4.819 125.121 120.300 0.003 0.000 2.352 171 Y HA 0.397 4.946 4.550 -0.000 0.000 0.339 171 Y C 0.201 176.100 175.900 -0.002 0.000 0.992 171 Y CA -0.696 57.408 58.100 0.006 0.000 1.100 171 Y CB 1.202 39.672 38.460 0.016 0.000 1.192 171 Y HN 0.495 nan 8.280 nan 0.000 0.458 172 N N 1.133 119.874 118.700 0.068 0.000 2.328 172 N HA 0.585 5.325 4.740 -0.000 0.000 0.299 172 N C -0.882 174.659 175.510 0.053 0.000 1.179 172 N CA -0.890 52.186 53.050 0.043 0.000 0.793 172 N CB 1.935 40.422 38.487 0.000 0.000 1.366 172 N HN 0.678 nan 8.380 nan 0.000 0.493 173 A N 0.455 123.297 122.820 0.036 0.000 2.546 173 A HA 0.115 4.435 4.320 -0.000 0.000 0.243 173 A C 1.255 178.856 177.584 0.027 0.000 1.063 173 A CA 0.041 52.098 52.037 0.033 0.000 0.757 173 A CB -0.149 18.863 19.000 0.020 0.000 0.991 173 A HN 0.725 nan 8.150 nan 0.000 0.503 174 S N 1.385 117.104 115.700 0.032 0.000 2.561 174 S HA 0.439 4.909 4.470 -0.000 0.000 0.225 174 S C 0.587 175.197 174.600 0.016 0.000 0.977 174 S CA 0.540 58.755 58.200 0.025 0.000 0.926 174 S CB -0.365 62.854 63.200 0.031 0.000 0.769 174 S HN 2.046 nan 8.310 nan 0.000 0.533 175 A N 0.094 122.923 122.820 0.015 0.000 2.605 175 A HA 0.783 5.103 4.320 -0.000 0.000 0.294 175 A C -0.603 176.987 177.584 0.009 0.000 1.062 175 A CA -0.478 51.565 52.037 0.011 0.000 0.682 175 A CB 0.463 19.469 19.000 0.011 0.000 1.278 175 A HN 0.841 nan 8.150 nan 0.000 0.410 176 A N 0.055 122.879 122.820 0.006 0.000 2.354 176 A HA 0.865 5.184 4.320 -0.000 0.000 0.269 176 A C 0.768 178.355 177.584 0.005 0.000 1.109 176 A CA 0.684 52.724 52.037 0.005 0.000 0.800 176 A CB 0.265 19.267 19.000 0.003 0.000 1.045 176 A HN 2.774 nan 8.150 nan 0.000 0.489 177 G N 0.496 109.299 108.800 0.005 0.000 2.345 177 G HA2 0.383 4.343 3.960 -0.000 0.000 0.285 177 G HA3 0.383 4.343 3.960 -0.000 0.000 0.285 177 G C -1.205 173.697 174.900 0.004 0.000 1.297 177 G CA -0.457 44.645 45.100 0.005 0.000 0.875 177 G HN 0.823 nan 8.290 nan 0.000 0.506 178 K N 0.293 120.696 120.400 0.004 0.000 2.274 178 K HA 0.625 4.945 4.320 -0.000 0.000 0.262 178 K C -0.001 176.602 176.600 0.005 0.000 0.961 178 K CA -0.820 55.469 56.287 0.004 0.000 0.833 178 K CB 1.030 33.532 32.500 0.003 0.000 1.102 178 K HN 0.385 nan 8.250 nan 0.000 0.436 179 I N 6.103 126.675 120.570 0.003 0.000 2.576 179 I HA -0.074 4.096 4.170 -0.000 0.000 0.288 179 I C 1.356 177.477 176.117 0.006 0.000 1.126 179 I CA -0.153 61.150 61.300 0.005 0.000 1.362 179 I CB 0.592 38.593 38.000 0.000 0.000 1.419 179 I HN 0.533 nan 8.210 nan 0.000 0.533 180 V N 3.350 123.270 119.914 0.009 0.000 3.650 180 V HA 0.533 4.653 4.120 -0.000 0.000 0.271 180 V C 0.708 176.809 176.094 0.013 0.000 1.281 180 V CA 0.431 62.737 62.300 0.010 0.000 1.120 180 V CB -0.277 31.551 31.823 0.009 0.000 0.856 180 V HN 0.744 nan 8.190 nan 0.000 0.443 181 A N 0.150 122.980 122.820 0.017 0.000 2.565 181 A HA 0.772 5.092 4.320 -0.000 0.000 0.298 181 A C -1.276 176.328 177.584 0.033 0.000 1.062 181 A CA -0.435 51.615 52.037 0.023 0.000 0.723 181 A CB 1.089 20.102 19.000 0.022 0.000 1.282 181 A HN 0.269 nan 8.150 nan 0.000 0.400 182 I N 2.370 122.968 120.570 0.046 0.000 2.439 182 I HA 0.458 4.628 4.170 -0.000 0.000 0.283 182 I C -0.312 175.867 176.117 0.103 0.000 1.023 182 I CA -0.220 61.126 61.300 0.077 0.000 1.100 182 I CB 2.259 40.300 38.000 0.069 0.000 1.238 182 I HN 0.629 nan 8.210 nan 0.000 0.445 183 T N 4.069 118.687 114.554 0.105 0.000 2.908 183 T HA 0.615 4.965 4.350 -0.000 0.000 0.290 183 T C 0.029 174.760 174.700 0.053 0.000 1.034 183 T CA -0.584 61.558 62.100 0.070 0.000 1.010 183 T CB 1.968 70.855 68.868 0.031 0.000 1.068 183 T HN 0.595 nan 8.240 nan 0.000 0.481 184 A N 1.855 124.653 122.820 -0.037 0.000 2.454 184 A HA 0.400 4.719 4.320 -0.000 0.000 0.260 184 A C 1.326 178.821 177.584 -0.149 0.000 1.106 184 A CA -0.403 51.518 52.037 -0.194 0.000 0.780 184 A CB -0.145 18.735 19.000 -0.200 0.000 1.044 184 A HN 0.853 nan 8.150 nan 0.000 0.498 185 L N 3.184 124.291 121.223 -0.194 0.000 1.994 185 L HA -0.003 4.336 4.340 -0.000 0.000 0.208 185 L C 1.327 178.133 176.870 -0.107 0.000 1.071 185 L CA 2.639 57.410 54.840 -0.114 0.000 0.745 185 L CB -0.286 41.707 42.059 -0.111 0.000 0.892 185 L HN 0.663 nan 8.230 nan 0.000 0.431 186 S N -1.277 114.338 115.700 -0.142 0.000 2.473 186 S HA 0.187 4.657 4.470 -0.000 0.000 0.307 186 S C 0.852 175.382 174.600 -0.117 0.000 1.094 186 S CA -0.492 57.645 58.200 -0.106 0.000 1.070 186 S CB 1.072 64.216 63.200 -0.093 0.000 1.019 186 S HN 0.413 nan 8.310 nan 0.000 0.480 187 E N 3.595 123.746 120.200 -0.082 0.000 2.085 187 E HA -0.150 4.199 4.350 -0.000 0.000 0.194 187 E C 1.088 177.643 176.600 -0.074 0.000 0.994 187 E CA 1.389 57.745 56.400 -0.074 0.000 0.801 187 E CB 0.079 29.750 29.700 -0.048 0.000 0.743 187 E HN 0.706 nan 8.360 nan 0.000 0.453 188 K N -1.035 119.326 120.400 -0.064 0.000 2.370 188 K HA 0.106 4.426 4.320 -0.000 0.000 0.194 188 K C 1.511 178.076 176.600 -0.059 0.000 1.070 188 K CA -0.041 56.214 56.287 -0.054 0.000 0.998 188 K CB 0.543 33.021 32.500 -0.036 0.000 0.911 188 K HN -0.137 nan 8.250 nan 0.000 0.533 189 K N 0.770 121.129 120.400 -0.069 0.000 2.404 189 K HA 0.170 4.490 4.320 -0.000 0.000 0.194 189 K C 0.787 177.330 176.600 -0.096 0.000 1.023 189 K CA 0.537 56.785 56.287 -0.064 0.000 1.094 189 K CB 0.772 33.242 32.500 -0.050 0.000 0.841 189 K HN 0.319 nan 8.250 nan 0.000 0.523 190 G N 0.485 109.192 108.800 -0.155 0.000 2.615 190 G HA2 0.105 4.065 3.960 -0.000 0.000 0.218 190 G HA3 0.105 4.065 3.960 -0.000 0.000 0.218 190 G C 0.086 174.779 174.900 -0.345 0.000 1.339 190 G CA -0.091 44.853 45.100 -0.260 0.000 0.884 190 G HN 0.659 nan 8.290 nan 0.000 0.559 191 G N -2.812 105.712 108.800 -0.461 0.000 2.730 191 G HA2 0.486 4.445 3.960 -0.000 0.000 0.686 191 G HA3 0.486 4.445 3.960 -0.000 0.000 0.686 191 G C -0.581 173.914 174.900 -0.675 0.000 1.343 191 G CA 0.287 45.187 45.100 -0.334 0.000 0.826 191 G HN 1.917 nan 8.290 nan 0.000 0.582 192 F N -0.463 119.442 119.950 -0.075 0.000 2.643 192 F HA 0.713 5.240 4.527 -0.000 0.000 0.314 192 F C 0.195 175.963 175.800 -0.053 0.000 1.096 192 F CA -0.875 57.092 58.000 -0.054 0.000 0.953 192 F CB 2.320 41.291 39.000 -0.049 0.000 1.345 192 F HN 0.502 nan 8.300 nan 0.000 0.468 193 E N 1.221 121.523 120.200 0.170 0.000 2.279 193 E HA 0.473 4.823 4.350 -0.000 0.000 0.252 193 E C -1.594 175.059 176.600 0.088 0.000 0.894 193 E CA -0.530 55.923 56.400 0.088 0.000 0.785 193 E CB 2.384 32.111 29.700 0.045 0.000 1.237 193 E HN 0.255 nan 8.360 nan 0.000 0.418 194 V N 2.733 122.688 119.914 0.068 0.000 2.364 194 V HA 0.171 4.291 4.120 -0.000 0.000 0.272 194 V C 0.066 176.181 176.094 0.034 0.000 1.036 194 V CA -0.454 61.873 62.300 0.045 0.000 0.880 194 V CB 1.314 33.152 31.823 0.025 0.000 0.991 194 V HN 0.568 nan 8.190 nan 0.000 0.460 195 S N 6.592 122.309 115.700 0.029 0.000 2.465 195 S HA 0.569 5.039 4.470 -0.000 0.000 0.279 195 S C -0.161 174.450 174.600 0.018 0.000 1.201 195 S CA -0.253 57.960 58.200 0.023 0.000 1.053 195 S CB 0.327 63.539 63.200 0.020 0.000 0.953 195 S HN 0.528 nan 8.310 nan 0.000 0.488 196 I N 2.729 123.309 120.570 0.017 0.000 2.362 196 I HA 0.258 4.428 4.170 -0.000 0.000 0.289 196 I C 0.371 176.495 176.117 0.011 0.000 0.994 196 I CA -0.384 60.924 61.300 0.013 0.000 1.158 196 I CB 1.461 39.470 38.000 0.014 0.000 1.315 196 I HN 0.563 nan 8.210 nan 0.000 0.451 197 E N 7.690 127.895 120.200 0.009 0.000 1.996 197 E HA 0.176 4.526 4.350 -0.000 0.000 0.280 197 E C -0.418 176.186 176.600 0.006 0.000 1.092 197 E CA -0.519 55.885 56.400 0.008 0.000 0.862 197 E CB 0.597 30.301 29.700 0.007 0.000 1.066 197 E HN 0.423 nan 8.360 nan 0.000 0.396 198 K N 1.906 122.310 120.400 0.007 0.000 2.285 198 K HA 0.044 4.363 4.320 -0.000 0.000 0.255 198 K C 0.691 177.294 176.600 0.004 0.000 1.000 198 K CA 0.323 56.613 56.287 0.006 0.000 0.887 198 K CB 0.393 32.896 32.500 0.006 0.000 0.997 198 K HN 0.542 nan 8.250 nan 0.000 0.510 199 A N 2.080 124.902 122.820 0.004 0.000 2.236 199 A HA -0.040 4.280 4.320 -0.000 0.000 0.214 199 A C 0.162 177.748 177.584 0.003 0.000 1.287 199 A CA 0.590 52.629 52.037 0.003 0.000 0.909 199 A CB -1.123 17.878 19.000 0.002 0.000 0.839 199 A HN 0.790 nan 8.150 nan 0.000 0.486 200 N N -3.713 114.989 118.700 0.003 0.000 2.390 200 N HA 0.333 5.073 4.740 -0.000 0.000 0.259 200 N C 0.819 176.331 175.510 0.003 0.000 1.395 200 N CA 0.577 53.629 53.050 0.003 0.000 0.852 200 N CB -0.035 38.453 38.487 0.003 0.000 1.371 200 N HN 0.378 nan 8.380 nan 0.000 0.491 201 G N 0.415 109.217 108.800 0.003 0.000 2.609 201 G HA2 -0.391 3.568 3.960 -0.000 0.000 0.235 201 G HA3 -0.391 3.568 3.960 -0.000 0.000 0.235 201 G C -0.146 174.757 174.900 0.004 0.000 1.177 201 G CA 0.427 45.530 45.100 0.004 0.000 0.707 201 G HN 0.498 nan 8.290 nan 0.000 0.513 202 E N 0.771 120.974 120.200 0.004 0.000 2.529 202 E HA 0.340 4.690 4.350 -0.000 0.000 0.259 202 E C 0.060 176.664 176.600 0.006 0.000 0.966 202 E CA 0.166 56.569 56.400 0.005 0.000 0.937 202 E CB 1.265 30.968 29.700 0.005 0.000 0.923 202 E HN 0.253 nan 8.360 nan 0.000 0.468 203 V N 4.349 124.267 119.914 0.007 0.000 2.427 203 V HA 0.258 4.378 4.120 -0.000 0.000 0.286 203 V C 0.149 176.249 176.094 0.011 0.000 1.034 203 V CA -0.663 61.642 62.300 0.009 0.000 0.893 203 V CB 1.349 33.178 31.823 0.009 0.000 0.982 203 V HN 0.482 nan 8.190 nan 0.000 0.452 204 V N 3.257 123.178 119.914 0.013 0.000 2.715 204 V HA 0.814 4.934 4.120 -0.000 0.000 0.310 204 V C -0.551 175.555 176.094 0.020 0.000 1.054 204 V CA -0.715 61.594 62.300 0.016 0.000 0.928 204 V CB 1.949 33.782 31.823 0.017 0.000 1.007 204 V HN 0.471 nan 8.190 nan 0.000 0.437 205 V N 2.864 122.791 119.914 0.022 0.000 2.378 205 V HA 0.465 4.585 4.120 -0.000 0.000 0.288 205 V C -0.885 175.229 176.094 0.034 0.000 1.016 205 V CA -0.189 62.127 62.300 0.027 0.000 0.840 205 V CB 1.256 33.093 31.823 0.023 0.000 0.994 205 V HN 1.005 nan 8.190 nan 0.000 0.431 206 D N 4.073 124.498 120.400 0.042 0.000 2.274 206 D HA 0.360 5.000 4.640 -0.000 0.000 0.239 206 D C -0.003 176.329 176.300 0.053 0.000 1.104 206 D CA -0.242 53.792 54.000 0.056 0.000 0.840 206 D CB 1.178 42.018 40.800 0.067 0.000 1.100 206 D HN 0.396 nan 8.370 nan 0.000 0.477 207 K N 2.274 122.703 120.400 0.049 0.000 2.234 207 K HA 0.467 4.787 4.320 -0.000 0.000 0.282 207 K C -0.139 176.439 176.600 -0.037 0.000 1.039 207 K CA -0.354 55.946 56.287 0.021 0.000 0.928 207 K CB 1.393 33.903 32.500 0.016 0.000 1.039 207 K HN 0.371 nan 8.250 nan 0.000 0.470 208 I N 5.827 126.350 120.570 -0.078 0.000 2.411 208 I HA 0.234 4.404 4.170 -0.000 0.000 0.284 208 I C -2.021 173.982 176.117 -0.190 0.000 1.012 208 I CA -2.536 58.597 61.300 -0.280 0.000 1.119 208 I CB 1.855 39.771 38.000 -0.139 0.000 1.261 208 I HN 0.408 nan 8.210 nan 0.000 0.448 209 P HA 0.095 nan 4.420 nan 0.000 0.272 209 P C -0.362 176.896 177.300 -0.069 0.000 1.240 209 P CA -0.299 62.720 63.100 -0.135 0.000 0.791 209 P CB 0.912 32.556 31.700 -0.093 0.000 0.978 210 A N 0.758 123.557 122.820 -0.035 0.000 2.445 210 A HA 0.494 4.814 4.320 -0.000 0.000 0.242 210 A C 1.206 178.810 177.584 0.034 0.000 1.075 210 A CA 0.986 53.022 52.037 -0.000 0.000 0.777 210 A CB -0.996 17.988 19.000 -0.026 0.000 1.013 210 A HN 0.850 nan 8.150 nan 0.000 0.493 211 G N 1.323 110.163 108.800 0.067 0.000 2.169 211 G HA2 -0.040 3.920 3.960 -0.000 0.000 0.173 211 G HA3 -0.040 3.920 3.960 -0.000 0.000 0.173 211 G C -2.451 172.502 174.900 0.087 0.000 2.429 211 G CA 0.050 45.195 45.100 0.074 0.000 1.467 211 G HN 0.895 nan 8.290 nan 0.000 0.454 212 P HA 0.380 nan 4.420 nan 0.000 0.274 212 P C -1.258 176.083 177.300 0.067 0.000 1.237 212 P CA 0.222 63.375 63.100 0.087 0.000 0.793 212 P CB 1.041 32.815 31.700 0.125 0.000 0.977 213 D N 1.038 121.457 120.400 0.031 0.000 2.163 213 D HA 0.333 4.972 4.640 -0.000 0.000 0.248 213 D C 0.373 176.604 176.300 -0.115 0.000 1.035 213 D CA -0.451 53.536 54.000 -0.022 0.000 0.872 213 D CB 1.446 42.246 40.800 -0.001 0.000 1.183 213 D HN 0.255 nan 8.370 nan 0.000 0.445 214 L N 1.690 122.744 121.223 -0.282 0.000 2.426 214 L HA 0.247 4.587 4.340 -0.000 0.000 0.271 214 L C 1.398 178.164 176.870 -0.173 0.000 1.169 214 L CA -0.128 54.520 54.840 -0.319 0.000 0.836 214 L CB 0.590 42.294 42.059 -0.591 0.000 1.112 214 L HN 0.446 nan 8.230 nan 0.000 0.465 215 I N 0.949 121.448 120.570 -0.119 0.000 3.966 215 I HA 0.257 4.427 4.170 -0.000 0.000 0.324 215 I C -0.273 175.807 176.117 -0.062 0.000 1.517 215 I CA -0.425 60.832 61.300 -0.071 0.000 1.117 215 I CB 0.816 38.792 38.000 -0.040 0.000 1.190 215 I HN 0.283 nan 8.210 nan 0.000 0.466 216 V N -1.475 118.388 119.914 -0.085 0.000 2.876 216 V HA 0.738 4.858 4.120 -0.000 0.000 0.312 216 V C -0.740 175.313 176.094 -0.068 0.000 1.085 216 V CA -0.575 61.688 62.300 -0.062 0.000 0.945 216 V CB 2.014 33.807 31.823 -0.051 0.000 1.017 216 V HN 0.100 nan 8.190 nan 0.000 0.428 217 K N 1.081 121.456 120.400 -0.042 0.000 2.306 217 K HA 0.521 4.841 4.320 -0.000 0.000 0.236 217 K C -0.402 176.188 176.600 -0.018 0.000 1.013 217 K CA -0.749 55.519 56.287 -0.031 0.000 0.857 217 K CB 1.411 33.898 32.500 -0.021 0.000 1.214 217 K HN 0.982 nan 8.250 nan 0.000 0.449 218 E N 0.077 120.273 120.200 -0.007 0.000 2.384 218 E HA 0.210 4.560 4.350 -0.000 0.000 0.266 218 E C 0.408 177.008 176.600 0.000 0.000 1.012 218 E CA 1.043 57.444 56.400 0.001 0.000 0.901 218 E CB 0.132 29.837 29.700 0.009 0.000 0.967 218 E HN 0.667 nan 8.360 nan 0.000 0.435 219 G N 3.236 112.037 108.800 0.002 0.000 2.241 219 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.244 219 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.244 219 G C 0.303 175.203 174.900 -0.001 0.000 0.998 219 G CA 0.410 45.511 45.100 0.001 0.000 0.621 219 G HN 0.632 nan 8.290 nan 0.000 0.519 220 Q N 1.555 121.353 119.800 -0.003 0.000 2.394 220 Q HA 0.516 4.856 4.340 -0.000 0.000 0.248 220 Q C 0.561 176.560 176.000 -0.003 0.000 0.992 220 Q CA 0.590 56.391 55.803 -0.005 0.000 0.888 220 Q CB 0.470 29.203 28.738 -0.010 0.000 1.257 220 Q HN 0.546 nan 8.270 nan 0.000 0.462 221 T N -0.258 114.294 114.554 -0.003 0.000 2.859 221 T HA 0.634 4.984 4.350 -0.000 0.000 0.281 221 T C -0.255 174.444 174.700 -0.002 0.000 1.005 221 T CA -0.679 61.420 62.100 -0.001 0.000 1.025 221 T CB 1.391 70.259 68.868 -0.000 0.000 0.977 221 T HN 0.511 nan 8.240 nan 0.000 0.458 222 V N 0.308 120.222 119.914 0.000 0.000 3.007 222 V HA 0.659 4.779 4.120 -0.000 0.000 0.311 222 V C -0.708 175.387 176.094 0.002 0.000 1.120 222 V CA -1.250 61.050 62.300 0.000 0.000 0.980 222 V CB 1.688 33.512 31.823 0.001 0.000 1.033 222 V HN 1.025 nan 8.190 nan 0.000 0.429 223 Q N 1.624 121.425 119.800 0.001 0.000 2.199 223 Q HA 0.735 5.075 4.340 -0.000 0.000 0.232 223 Q C 0.298 176.299 176.000 0.003 0.000 0.969 223 Q CA -0.443 55.361 55.803 0.001 0.000 0.925 223 Q CB 1.654 30.392 28.738 0.000 0.000 1.198 223 Q HN 1.220 nan 8.270 nan 0.000 0.494 224 A N 1.892 124.713 122.820 0.002 0.000 2.548 224 A HA -0.029 4.291 4.320 -0.000 0.000 0.247 224 A C 0.400 177.984 177.584 0.001 0.000 1.067 224 A CA 0.454 52.493 52.037 0.002 0.000 0.757 224 A CB -0.216 18.785 19.000 0.001 0.000 0.996 224 A HN 0.863 nan 8.150 nan 0.000 0.504 225 D N 0.585 120.987 120.400 0.003 0.000 2.699 225 D HA -0.156 4.484 4.640 -0.000 0.000 0.239 225 D C 0.140 176.440 176.300 -0.001 0.000 1.136 225 D CA 1.461 55.460 54.000 -0.001 0.000 0.668 225 D CB -0.704 40.092 40.800 -0.008 0.000 1.060 225 D HN 0.896 nan 8.370 nan 0.000 0.429 226 Q N 0.695 120.497 119.800 0.004 0.000 2.245 226 Q HA 0.444 4.784 4.340 -0.000 0.000 0.256 226 Q C -2.340 173.665 176.000 0.008 0.000 0.942 226 Q CA -1.670 54.135 55.803 0.003 0.000 0.896 226 Q CB 1.632 30.371 28.738 0.002 0.000 1.272 226 Q HN 0.048 nan 8.270 nan 0.000 0.442 227 P HA -0.086 nan 4.420 nan 0.000 0.258 227 P C -0.201 177.107 177.300 0.013 0.000 1.187 227 P CA 0.716 63.824 63.100 0.013 0.000 0.767 227 P CB 0.506 32.210 31.700 0.007 0.000 0.770 228 L N 2.459 123.700 121.223 0.029 0.000 2.513 228 L HA 0.107 4.447 4.340 -0.000 0.000 0.222 228 L C 1.492 178.353 176.870 -0.015 0.000 1.096 228 L CA 0.647 55.491 54.840 0.007 0.000 0.857 228 L CB -0.086 41.990 42.059 0.028 0.000 1.026 228 L HN 0.462 nan 8.230 nan 0.000 0.469 229 T N -3.631 110.938 114.554 0.024 0.000 2.804 229 T HA 0.335 4.685 4.350 -0.000 0.000 0.290 229 T C -0.208 174.508 174.700 0.026 0.000 1.099 229 T CA -0.967 61.141 62.100 0.015 0.000 1.011 229 T CB 1.920 70.828 68.868 0.068 0.000 1.291 229 T HN 0.041 nan 8.240 nan 0.000 0.523 230 N N 0.603 119.317 118.700 0.024 0.000 2.443 230 N HA 0.235 4.975 4.740 -0.000 0.000 0.294 230 N C -0.708 174.829 175.510 0.045 0.000 1.289 230 N CA -0.538 52.527 53.050 0.026 0.000 0.966 230 N CB -0.024 38.475 38.487 0.020 0.000 1.122 230 N HN 0.733 nan 8.380 nan 0.000 0.569 231 N N 0.066 118.789 118.700 0.038 0.000 2.626 231 N HA 0.323 5.063 4.740 -0.000 0.000 0.242 231 N C -1.915 173.622 175.510 0.045 0.000 1.005 231 N CA -1.925 51.150 53.050 0.040 0.000 0.905 231 N CB 1.130 39.631 38.487 0.025 0.000 1.128 231 N HN 0.335 nan 8.380 nan 0.000 0.512 232 P HA -0.099 nan 4.420 nan 0.000 0.226 232 P C -0.247 177.084 177.300 0.053 0.000 1.153 232 P CA 0.352 63.488 63.100 0.059 0.000 0.777 232 P CB 0.090 31.835 31.700 0.075 0.000 0.794 233 N N 1.403 120.131 118.700 0.047 0.000 2.411 233 N HA 0.016 4.756 4.740 -0.000 0.000 0.265 233 N C 0.908 176.444 175.510 0.044 0.000 1.266 233 N CA 0.232 53.307 53.050 0.041 0.000 0.889 233 N CB 0.422 38.928 38.487 0.031 0.000 1.069 233 N HN -0.119 nan 8.380 nan 0.000 0.476 234 V N 1.066 121.008 119.914 0.047 0.000 3.528 234 V HA 0.540 4.659 4.120 -0.000 0.000 0.294 234 V C 1.033 177.156 176.094 0.048 0.000 1.404 234 V CA 0.313 62.645 62.300 0.054 0.000 1.065 234 V CB -0.124 31.741 31.823 0.069 0.000 0.904 234 V HN 0.468 nan 8.190 nan 0.000 0.435 235 G N -0.259 108.558 108.800 0.028 0.000 2.583 235 G HA2 0.757 4.717 3.960 -0.000 0.000 0.280 235 G HA3 0.757 4.717 3.960 -0.000 0.000 0.280 235 G C -0.104 174.808 174.900 0.021 0.000 1.376 235 G CA -0.375 44.720 45.100 -0.009 0.000 1.043 235 G HN 1.202 nan 8.290 nan 0.000 0.538 236 G N -2.295 106.507 108.800 0.003 0.000 2.387 236 G HA2 0.481 4.441 3.960 -0.000 0.000 0.294 236 G HA3 0.481 4.441 3.960 -0.000 0.000 0.294 236 G C -2.048 172.875 174.900 0.038 0.000 1.509 236 G CA -0.691 44.436 45.100 0.045 0.000 0.806 236 G HN 0.781 nan 8.290 nan 0.000 0.546 237 F N 0.770 120.666 119.950 -0.092 0.000 2.480 237 F HA 0.857 5.384 4.527 -0.000 0.000 0.329 237 F C 0.306 176.047 175.800 -0.098 0.000 1.091 237 F CA -0.155 57.759 58.000 -0.143 0.000 0.972 237 F CB 2.197 41.120 39.000 -0.127 0.000 1.150 237 F HN 0.846 nan 8.300 nan 0.000 0.467 238 G N 3.996 112.172 108.800 -1.040 0.000 2.690 238 G HA2 0.548 4.508 3.960 -0.000 0.000 0.293 238 G HA3 0.548 4.508 3.960 -0.000 0.000 0.293 238 G C -2.183 172.123 174.900 -0.990 0.000 1.399 238 G CA -0.834 43.798 45.100 -0.780 0.000 0.890 238 G HN 0.641 nan 8.290 nan 0.000 0.485 239 Q N -0.834 118.628 119.800 -0.562 0.000 2.377 239 Q HA 0.742 5.081 4.340 -0.000 0.000 0.271 239 Q C -0.658 175.275 176.000 -0.111 0.000 1.077 239 Q CA -0.947 54.633 55.803 -0.372 0.000 0.820 239 Q CB 2.770 31.361 28.738 -0.246 0.000 1.347 239 Q HN 0.867 nan 8.270 nan 0.000 0.444 240 A N 1.412 124.255 122.820 0.039 0.000 2.556 240 A HA 0.754 5.074 4.320 -0.000 0.000 0.294 240 A C -1.537 176.151 177.584 0.173 0.000 1.091 240 A CA -0.515 51.599 52.037 0.128 0.000 0.704 240 A CB 2.319 21.446 19.000 0.211 0.000 1.300 240 A HN 0.736 nan 8.150 nan 0.000 0.406 241 E N -0.559 119.714 120.200 0.123 0.000 2.408 241 E HA 0.723 5.072 4.350 -0.000 0.000 0.275 241 E C -0.995 175.621 176.600 0.026 0.000 0.935 241 E CA -0.333 56.132 56.400 0.108 0.000 0.775 241 E CB 2.408 32.207 29.700 0.165 0.000 1.277 241 E HN 0.806 nan 8.360 nan 0.000 0.455 242 T N 0.313 114.840 114.554 -0.044 0.000 2.649 242 T HA 0.392 4.742 4.350 -0.000 0.000 0.305 242 T C -2.013 172.620 174.700 -0.112 0.000 1.409 242 T CA -0.501 61.564 62.100 -0.059 0.000 1.021 242 T CB 1.236 70.076 68.868 -0.046 0.000 1.726 242 T HN 0.608 nan 8.240 nan 0.000 0.475 243 E N 0.391 120.534 120.200 -0.094 0.000 2.392 243 E HA 0.731 5.080 4.350 -0.000 0.000 0.279 243 E C -1.549 174.995 176.600 -0.094 0.000 0.964 243 E CA -0.970 55.366 56.400 -0.107 0.000 0.777 243 E CB 2.356 32.005 29.700 -0.086 0.000 1.249 243 E HN 0.638 nan 8.360 nan 0.000 0.449 244 I N 1.365 121.878 120.570 -0.096 0.000 2.722 244 I HA 0.338 4.508 4.170 -0.000 0.000 0.295 244 I C -1.539 174.559 176.117 -0.032 0.000 1.161 244 I CA -1.167 60.071 61.300 -0.103 0.000 1.032 244 I CB 2.110 39.982 38.000 -0.214 0.000 1.244 244 I HN 0.481 nan 8.210 nan 0.000 0.421 245 V N 7.270 127.163 119.914 -0.034 0.000 2.406 245 V HA 0.198 4.318 4.120 -0.000 0.000 0.272 245 V C -0.043 176.097 176.094 0.078 0.000 1.043 245 V CA -0.538 61.768 62.300 0.010 0.000 0.915 245 V CB 1.252 33.065 31.823 -0.017 0.000 0.988 245 V HN 0.455 nan 8.190 nan 0.000 0.466 246 L N 6.517 127.858 121.223 0.198 0.000 2.363 246 L HA 0.317 4.656 4.340 -0.000 0.000 0.286 246 L C 0.418 177.452 176.870 0.274 0.000 1.106 246 L CA 0.557 55.566 54.840 0.281 0.000 0.859 246 L CB 0.291 42.626 42.059 0.460 0.000 1.223 246 L HN 0.678 nan 8.230 nan 0.000 0.446 247 Q N 3.622 123.514 119.800 0.153 0.000 2.352 247 Q HA 0.135 4.475 4.340 -0.000 0.000 0.260 247 Q C -0.222 175.752 176.000 -0.044 0.000 0.976 247 Q CA 0.190 56.022 55.803 0.048 0.000 0.881 247 Q CB 0.848 29.580 28.738 -0.010 0.000 1.235 247 Q HN 0.674 nan 8.270 nan 0.000 0.419 248 N N 2.740 121.192 118.700 -0.413 0.000 2.444 248 N HA 0.301 5.041 4.740 -0.000 0.000 0.262 248 N C -2.480 172.801 175.510 -0.382 0.000 0.974 248 N CA -1.708 50.798 53.050 -0.906 0.000 0.933 248 N CB 0.941 38.523 38.487 -1.509 0.000 1.137 248 N HN 0.248 nan 8.380 nan 0.000 0.498 249 P HA 0.084 nan 4.420 nan 0.000 0.267 249 P C -0.412 176.816 177.300 -0.119 0.000 1.205 249 P CA -0.219 62.811 63.100 -0.117 0.000 0.765 249 P CB 1.035 32.702 31.700 -0.056 0.000 0.828 250 A N 3.572 126.338 122.820 -0.090 0.000 2.398 250 A HA 0.535 4.855 4.320 -0.000 0.000 0.264 250 A C 0.697 178.251 177.584 -0.051 0.000 1.564 250 A CA 0.556 52.549 52.037 -0.074 0.000 0.828 250 A CB -0.443 18.522 19.000 -0.058 0.000 1.444 250 A HN 0.625 nan 8.150 nan 0.000 0.565 251 R N 0.000 120.478 120.500 -0.037 0.000 2.786 251 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 251 R CA 0.000 56.085 56.100 -0.025 0.000 0.921 251 R CB 0.000 30.288 30.300 -0.021 0.000 0.687 251 R HN 0.000 nan 8.270 nan 0.000 0.535