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 2dsa_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKLYYSPGAC SLSPHIALRE AGLNFELVQV DLASKKTASG QDYLEVNPAG DATA SEQUENCE YVPCLQLDDG RTLTEGPAIV QYVADQVPGK QLAPANGSFE RYHLQQWLNF DATA SEQUENCE ISSELHKSFS PLFNPASSDE WKNAVRQSLN TRLGQVARQL EHAPYLLGDQ DATA SEQUENCE LSVADIYLFV VLGWSAYVNI DLSPWPSLQA FQGRVGGREA VQSALRAEGL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.352 176.300 0.087 0.000 1.140 1 M CA 0.000 55.355 55.300 0.092 0.000 0.988 1 M CB 0.000 32.680 32.600 0.134 0.000 1.302 2 K N 3.547 123.977 120.400 0.050 0.000 2.270 2 K HA 0.711 5.033 4.320 0.002 0.000 0.255 2 K C -1.615 174.956 176.600 -0.049 0.000 0.936 2 K CA -0.959 55.304 56.287 -0.040 0.000 0.809 2 K CB 2.708 35.112 32.500 -0.160 0.000 1.131 2 K HN 0.556 nan 8.250 nan 0.000 0.427 3 L N 3.564 124.741 121.223 -0.077 0.000 2.298 3 L HA 0.362 4.703 4.340 0.002 0.000 0.284 3 L C -1.465 175.363 176.870 -0.070 0.000 1.013 3 L CA -0.418 54.400 54.840 -0.037 0.000 0.824 3 L CB 0.407 42.413 42.059 -0.088 0.000 1.221 3 L HN 0.434 nan 8.230 nan 0.000 0.418 4 Y N 5.979 126.366 120.300 0.145 0.000 2.359 4 Y HA 0.408 4.959 4.550 0.002 0.000 0.334 4 Y C -0.202 175.788 175.900 0.150 0.000 1.058 4 Y CA 0.248 58.427 58.100 0.132 0.000 1.244 4 Y CB 0.328 38.879 38.460 0.151 0.000 1.187 4 Y HN 0.618 nan 8.280 nan 0.000 0.510 5 Y N -0.420 119.891 120.300 0.018 0.000 2.615 5 Y HA 0.771 5.322 4.550 0.002 0.000 0.341 5 Y C -1.128 174.754 175.900 -0.030 0.000 1.089 5 Y CA -1.234 56.870 58.100 0.007 0.000 1.049 5 Y CB 1.813 40.278 38.460 0.009 0.000 1.296 5 Y HN 0.399 nan 8.280 nan 0.000 0.470 6 S N 2.715 118.300 115.700 -0.192 0.000 2.532 6 S HA 0.585 5.056 4.470 0.002 0.000 0.299 6 S C -3.051 171.502 174.600 -0.080 0.000 1.105 6 S CA -1.892 56.109 58.200 -0.333 0.000 1.018 6 S CB 1.185 64.257 63.200 -0.212 0.000 1.021 6 S HN 0.506 nan 8.310 nan 0.000 0.483 7 P HA 0.172 nan 4.420 nan 0.000 0.258 7 P C 0.913 178.252 177.300 0.065 0.000 1.172 7 P CA 1.430 64.612 63.100 0.137 0.000 0.762 7 P CB 0.172 31.915 31.700 0.072 0.000 0.764 8 G N 2.108 110.992 108.800 0.140 0.000 2.234 8 G HA2 -0.248 3.714 3.960 0.002 0.000 0.260 8 G HA3 -0.248 3.714 3.960 0.002 0.000 0.260 8 G C 0.597 175.601 174.900 0.173 0.000 0.987 8 G CA 0.150 45.317 45.100 0.112 0.000 0.625 8 G HN 0.843 nan 8.290 nan 0.000 0.532 9 A N -0.246 122.631 122.820 0.096 0.000 2.292 9 A HA 0.494 4.815 4.320 0.002 0.000 0.265 9 A C 2.275 180.047 177.584 0.314 0.000 1.133 9 A CA 1.045 53.137 52.037 0.091 0.000 0.807 9 A CB -0.349 18.643 19.000 -0.013 0.000 1.102 9 A HN 1.735 nan 8.150 nan 0.000 0.502 10 C N -1.067 118.460 119.300 0.378 0.000 2.422 10 C HA -0.036 4.426 4.460 0.002 0.000 0.286 10 C C 2.439 177.546 174.990 0.195 0.000 1.412 10 C CA 0.782 59.996 59.018 0.327 0.000 1.786 10 C CB -2.178 25.774 27.740 0.353 0.000 1.835 10 C HN 0.860 nan 8.230 nan 0.000 0.533 11 S N 1.561 117.380 115.700 0.197 0.000 2.469 11 S HA -0.131 4.340 4.470 0.002 0.000 0.238 11 S C 1.522 176.234 174.600 0.187 0.000 0.998 11 S CA 1.181 59.490 58.200 0.181 0.000 0.957 11 S CB -0.728 62.610 63.200 0.230 0.000 0.764 11 S HN 0.626 nan 8.310 nan 0.000 0.514 12 L N 2.048 123.394 121.223 0.204 0.000 2.265 12 L HA 0.018 4.359 4.340 0.002 0.000 0.215 12 L C 2.434 179.375 176.870 0.119 0.000 1.117 12 L CA 1.515 56.465 54.840 0.184 0.000 0.782 12 L CB -1.062 41.098 42.059 0.167 0.000 0.914 12 L HN 0.408 nan 8.230 nan 0.000 0.441 13 S N -0.068 115.687 115.700 0.092 0.000 2.335 13 S HA -0.026 4.446 4.470 0.002 0.000 0.216 13 S C -0.271 174.329 174.600 0.000 0.000 1.032 13 S CA 1.403 59.633 58.200 0.049 0.000 1.000 13 S CB -1.170 62.038 63.200 0.013 0.000 0.928 13 S HN 0.397 nan 8.310 nan 0.000 0.434 14 P HA -0.133 nan 4.420 nan 0.000 0.216 14 P C 1.286 178.540 177.300 -0.077 0.000 1.150 14 P CA 1.543 64.610 63.100 -0.055 0.000 0.837 14 P CB -0.430 31.241 31.700 -0.050 0.000 0.786 15 H N -0.028 118.948 119.070 -0.157 0.000 2.265 15 H HA -0.143 4.414 4.556 0.002 0.000 0.293 15 H C 2.059 177.287 175.328 -0.167 0.000 1.089 15 H CA 1.501 57.423 56.048 -0.210 0.000 1.244 15 H CB -0.406 29.294 29.762 -0.104 0.000 1.355 15 H HN -0.034 nan 8.280 nan 0.000 0.485 16 I N 0.663 121.224 120.570 -0.014 0.000 2.208 16 I HA -0.306 3.865 4.170 0.002 0.000 0.245 16 I C 2.909 178.981 176.117 -0.076 0.000 1.097 16 I CA 1.022 62.268 61.300 -0.089 0.000 1.363 16 I CB -0.390 37.552 38.000 -0.096 0.000 1.051 16 I HN 0.431 nan 8.210 nan 0.000 0.413 17 A N 0.844 123.619 122.820 -0.075 0.000 1.877 17 A HA -0.179 4.143 4.320 0.002 0.000 0.216 17 A C 2.290 179.811 177.584 -0.105 0.000 1.186 17 A CA 1.462 53.447 52.037 -0.086 0.000 0.620 17 A CB -0.916 18.039 19.000 -0.075 0.000 0.822 17 A HN 0.378 nan 8.150 nan 0.000 0.443 18 L N -0.985 120.130 121.223 -0.180 0.000 2.042 18 L HA -0.242 4.099 4.340 0.002 0.000 0.210 18 L C 2.902 179.739 176.870 -0.054 0.000 1.076 18 L CA 1.746 56.431 54.840 -0.259 0.000 0.749 18 L CB -0.444 41.110 42.059 -0.842 0.000 0.893 18 L HN 0.363 nan 8.230 nan 0.000 0.432 19 R N -0.648 119.867 120.500 0.026 0.000 2.090 19 R HA -0.103 4.238 4.340 0.002 0.000 0.228 19 R C 2.213 178.527 176.300 0.023 0.000 1.110 19 R CA 0.784 56.952 56.100 0.114 0.000 0.973 19 R CB -0.214 30.156 30.300 0.117 0.000 0.869 19 R HN 0.337 nan 8.270 nan 0.000 0.440 20 E N 0.861 121.043 120.200 -0.031 0.000 2.085 20 E HA -0.160 4.191 4.350 0.002 0.000 0.194 20 E C 1.899 178.473 176.600 -0.044 0.000 0.994 20 E CA 1.409 57.775 56.400 -0.057 0.000 0.801 20 E CB -0.112 29.535 29.700 -0.089 0.000 0.743 20 E HN 0.319 nan 8.360 nan 0.000 0.453 21 A N -0.018 122.778 122.820 -0.038 0.000 2.066 21 A HA 0.125 4.446 4.320 0.002 0.000 0.218 21 A C 1.809 179.389 177.584 -0.007 0.000 1.157 21 A CA 1.389 53.405 52.037 -0.035 0.000 0.670 21 A CB -0.338 18.634 19.000 -0.048 0.000 0.804 21 A HN 0.319 nan 8.150 nan 0.000 0.453 22 G N -1.357 107.458 108.800 0.024 0.000 2.147 22 G HA2 -0.212 3.750 3.960 0.002 0.000 0.244 22 G HA3 -0.212 3.750 3.960 0.002 0.000 0.244 22 G C 0.050 174.993 174.900 0.073 0.000 1.005 22 G CA 0.373 45.500 45.100 0.045 0.000 0.713 22 G HN 0.455 nan 8.290 nan 0.000 0.515 23 L N 0.199 121.489 121.223 0.112 0.000 2.418 23 L HA 0.367 4.709 4.340 0.002 0.000 0.265 23 L C 0.452 177.473 176.870 0.250 0.000 1.143 23 L CA -1.111 53.812 54.840 0.140 0.000 0.809 23 L CB 0.469 42.592 42.059 0.107 0.000 1.124 23 L HN 0.068 nan 8.230 nan 0.000 0.456 24 N N 2.419 121.218 118.700 0.166 0.000 2.497 24 N HA 0.488 5.229 4.740 0.002 0.000 0.271 24 N C -0.761 174.888 175.510 0.233 0.000 1.142 24 N CA 0.039 53.155 53.050 0.111 0.000 0.965 24 N CB 1.164 39.673 38.487 0.037 0.000 1.077 24 N HN 0.429 nan 8.380 nan 0.000 0.462 25 F N -1.755 118.172 119.950 -0.037 0.000 2.741 25 F HA 0.455 4.983 4.527 0.003 0.000 0.311 25 F C -0.858 174.889 175.800 -0.088 0.000 1.149 25 F CA -1.253 56.712 58.000 -0.057 0.000 0.930 25 F CB 1.432 40.394 39.000 -0.064 0.000 1.312 25 F HN 0.286 nan 8.300 nan 0.000 0.450 26 E N 2.474 122.667 120.200 -0.012 0.000 2.165 26 E HA 0.511 4.862 4.350 0.002 0.000 0.266 26 E C -1.641 174.931 176.600 -0.047 0.000 0.889 26 E CA -0.766 55.560 56.400 -0.125 0.000 0.756 26 E CB 1.558 31.205 29.700 -0.088 0.000 1.131 26 E HN 0.828 nan 8.360 nan 0.000 0.411 27 L N 4.084 125.235 121.223 -0.121 0.000 2.367 27 L HA 0.250 4.592 4.340 0.002 0.000 0.275 27 L C -0.586 176.277 176.870 -0.011 0.000 1.129 27 L CA -0.512 54.258 54.840 -0.116 0.000 0.839 27 L CB 1.094 42.950 42.059 -0.339 0.000 1.133 27 L HN 0.385 nan 8.230 nan 0.000 0.453 28 V N 3.985 123.906 119.914 0.011 0.000 2.376 28 V HA 0.215 4.337 4.120 0.002 0.000 0.287 28 V C 0.059 176.198 176.094 0.075 0.000 1.015 28 V CA -0.609 61.661 62.300 -0.049 0.000 0.834 28 V CB 1.366 32.941 31.823 -0.413 0.000 1.001 28 V HN 0.741 nan 8.190 nan 0.000 0.428 29 Q N 2.894 122.707 119.800 0.022 0.000 2.352 29 Q HA 0.500 4.841 4.340 0.002 0.000 0.260 29 Q C -1.078 174.782 176.000 -0.233 0.000 0.976 29 Q CA -0.094 55.509 55.803 -0.333 0.000 0.881 29 Q CB 1.534 30.088 28.738 -0.307 0.000 1.235 29 Q HN 0.606 nan 8.270 nan 0.000 0.419 30 V N 3.929 123.636 119.914 -0.345 0.000 2.540 30 V HA 0.125 4.247 4.120 0.002 0.000 0.302 30 V C -0.439 175.503 176.094 -0.254 0.000 1.035 30 V CA -0.823 61.296 62.300 -0.303 0.000 0.873 30 V CB 1.773 33.268 31.823 -0.547 0.000 0.992 30 V HN 0.808 nan 8.190 nan 0.000 0.428 31 D N 4.242 124.544 120.400 -0.165 0.000 2.352 31 D HA 0.190 4.831 4.640 0.002 0.000 0.245 31 D C 0.960 177.199 176.300 -0.102 0.000 1.224 31 D CA -0.062 53.866 54.000 -0.120 0.000 0.879 31 D CB 1.301 42.058 40.800 -0.072 0.000 1.057 31 D HN 0.495 nan 8.370 nan 0.000 0.491 32 L N 3.095 124.253 121.223 -0.109 0.000 2.376 32 L HA -0.080 4.262 4.340 0.002 0.000 0.219 32 L C 2.295 179.144 176.870 -0.034 0.000 1.133 32 L CA 0.500 55.298 54.840 -0.071 0.000 0.816 32 L CB -0.157 41.854 42.059 -0.080 0.000 0.933 32 L HN 0.390 nan 8.230 nan 0.000 0.449 33 A N 0.209 123.007 122.820 -0.038 0.000 1.861 33 A HA -0.129 4.192 4.320 0.002 0.000 0.212 33 A C 2.456 180.035 177.584 -0.008 0.000 1.199 33 A CA 1.496 53.521 52.037 -0.020 0.000 0.613 33 A CB -0.467 18.518 19.000 -0.024 0.000 0.846 33 A HN 0.428 nan 8.150 nan 0.000 0.446 34 S N -2.441 113.252 115.700 -0.011 0.000 2.528 34 S HA 0.131 4.602 4.470 0.002 0.000 0.219 34 S C 0.619 175.227 174.600 0.013 0.000 0.985 34 S CA 0.825 59.025 58.200 -0.001 0.000 0.914 34 S CB 0.096 63.293 63.200 -0.005 0.000 0.776 34 S HN 0.288 nan 8.310 nan 0.000 0.526 35 K N 0.741 121.150 120.400 0.016 0.000 3.117 35 K HA -0.070 4.252 4.320 0.002 0.000 0.269 35 K C -1.110 175.537 176.600 0.077 0.000 1.098 35 K CA 0.676 57.000 56.287 0.061 0.000 0.785 35 K CB -1.676 30.874 32.500 0.083 0.000 1.242 35 K HN 0.451 nan 8.250 nan 0.000 0.491 36 K N 0.006 120.425 120.400 0.031 0.000 2.221 36 K HA 0.395 4.716 4.320 0.002 0.000 0.258 36 K C 0.859 177.471 176.600 0.020 0.000 0.944 36 K CA -0.407 55.904 56.287 0.041 0.000 0.823 36 K CB 1.390 33.902 32.500 0.021 0.000 1.113 36 K HN 0.284 nan 8.250 nan 0.000 0.431 37 T N -1.634 112.963 114.554 0.072 0.000 2.689 37 T HA 0.204 4.555 4.350 0.002 0.000 0.308 37 T C 1.493 176.213 174.700 0.032 0.000 1.021 37 T CA 0.165 62.308 62.100 0.072 0.000 0.973 37 T CB 0.576 69.570 68.868 0.209 0.000 1.113 37 T HN 0.468 nan 8.240 nan 0.000 0.522 38 A N 0.624 123.459 122.820 0.025 0.000 1.969 38 A HA 0.014 4.335 4.320 0.002 0.000 0.218 38 A C 2.563 180.160 177.584 0.022 0.000 1.169 38 A CA 1.822 53.864 52.037 0.009 0.000 0.635 38 A CB -1.334 17.670 19.000 0.006 0.000 0.810 38 A HN 1.176 nan 8.150 nan 0.000 0.445 39 S N -1.841 113.885 115.700 0.043 0.000 2.603 39 S HA 0.355 4.826 4.470 0.002 0.000 0.220 39 S C 1.400 176.023 174.600 0.038 0.000 0.967 39 S CA 1.077 59.301 58.200 0.040 0.000 0.920 39 S CB -0.369 62.863 63.200 0.052 0.000 0.773 39 S HN 1.922 nan 8.310 nan 0.000 0.529 40 G N 0.582 109.405 108.800 0.039 0.000 2.157 40 G HA2 -0.306 3.655 3.960 0.002 0.000 0.248 40 G HA3 -0.306 3.655 3.960 0.002 0.000 0.248 40 G C -0.148 174.777 174.900 0.043 0.000 0.979 40 G CA 0.232 45.352 45.100 0.033 0.000 0.650 40 G HN 0.758 nan 8.290 nan 0.000 0.529 41 Q N 0.617 120.455 119.800 0.064 0.000 2.352 41 Q HA 0.368 4.709 4.340 0.002 0.000 0.260 41 Q C -0.008 176.036 176.000 0.072 0.000 0.976 41 Q CA -0.238 55.605 55.803 0.067 0.000 0.881 41 Q CB 0.460 29.253 28.738 0.092 0.000 1.235 41 Q HN 0.245 nan 8.270 nan 0.000 0.419 42 D N 2.597 123.023 120.400 0.043 0.000 2.363 42 D HA -0.119 4.523 4.640 0.002 0.000 0.263 42 D C 0.117 176.439 176.300 0.037 0.000 1.258 42 D CA 0.306 54.327 54.000 0.034 0.000 0.907 42 D CB 0.297 41.097 40.800 -0.000 0.000 1.107 42 D HN 0.624 nan 8.370 nan 0.000 0.495 43 Y N 4.237 124.501 120.300 -0.061 0.000 2.421 43 Y HA -0.052 4.499 4.550 0.002 0.000 0.292 43 Y C 1.416 177.229 175.900 -0.145 0.000 1.136 43 Y CA 0.931 58.965 58.100 -0.109 0.000 1.255 43 Y CB -0.029 38.381 38.460 -0.083 0.000 0.991 43 Y HN 0.464 nan 8.280 nan 0.000 0.552 44 L N 0.489 121.579 121.223 -0.221 0.000 2.353 44 L HA -0.155 4.187 4.340 0.002 0.000 0.220 44 L C 2.060 178.761 176.870 -0.282 0.000 1.133 44 L CA 1.457 56.122 54.840 -0.293 0.000 0.798 44 L CB -0.661 41.307 42.059 -0.152 0.000 0.922 44 L HN 0.241 nan 8.230 nan 0.000 0.445 45 E N -1.311 118.755 120.200 -0.224 0.000 2.204 45 E HA -0.135 4.216 4.350 0.002 0.000 0.194 45 E C 2.037 178.484 176.600 -0.255 0.000 0.989 45 E CA 0.880 57.169 56.400 -0.185 0.000 0.824 45 E CB 0.128 29.761 29.700 -0.112 0.000 0.756 45 E HN 0.335 nan 8.360 nan 0.000 0.477 46 V N 0.698 120.361 119.914 -0.418 0.000 2.490 46 V HA -0.018 4.104 4.120 0.002 0.000 0.238 46 V C 0.730 176.483 176.094 -0.568 0.000 1.056 46 V CA 0.594 62.588 62.300 -0.510 0.000 1.075 46 V CB 0.004 31.395 31.823 -0.720 0.000 0.746 46 V HN 0.141 nan 8.190 nan 0.000 0.479 47 N N 0.397 118.583 118.700 -0.858 0.000 2.479 47 N HA 0.301 5.042 4.740 0.002 0.000 0.261 47 N C -2.167 173.025 175.510 -0.531 0.000 0.979 47 N CA -2.237 50.428 53.050 -0.641 0.000 0.930 47 N CB 2.077 40.181 38.487 -0.638 0.000 1.172 47 N HN -0.055 nan 8.380 nan 0.000 0.499 48 P HA -0.087 nan 4.420 nan 0.000 0.218 48 P C 0.583 177.718 177.300 -0.275 0.000 1.146 48 P CA 1.059 63.998 63.100 -0.268 0.000 0.813 48 P CB 0.300 31.883 31.700 -0.195 0.000 0.778 49 A N -1.213 121.371 122.820 -0.393 0.000 2.123 49 A HA 0.373 4.695 4.320 0.002 0.000 0.214 49 A C 1.841 179.166 177.584 -0.432 0.000 1.152 49 A CA 1.129 52.888 52.037 -0.463 0.000 0.728 49 A CB -1.158 17.367 19.000 -0.791 0.000 0.814 49 A HN 0.257 nan 8.150 nan 0.000 0.464 50 G N -2.217 106.348 108.800 -0.393 0.000 2.175 50 G HA2 -0.276 3.685 3.960 0.002 0.000 0.244 50 G HA3 -0.276 3.685 3.960 0.002 0.000 0.244 50 G C 0.058 175.062 174.900 0.175 0.000 0.982 50 G CA 0.494 45.537 45.100 -0.096 0.000 0.641 50 G HN 1.254 nan 8.290 nan 0.000 0.527 51 Y N -0.109 120.318 120.300 0.210 0.000 2.496 51 Y HA 0.804 5.356 4.550 0.002 0.000 0.331 51 Y C 0.459 176.537 175.900 0.297 0.000 1.140 51 Y CA -2.030 56.199 58.100 0.214 0.000 1.166 51 Y CB 0.879 39.407 38.460 0.115 0.000 1.249 51 Y HN 0.699 nan 8.280 nan 0.000 0.479 52 V N -0.690 119.475 119.914 0.418 0.000 2.837 52 V HA 0.720 4.841 4.120 0.002 0.000 0.310 52 V C -2.469 173.810 176.094 0.309 0.000 1.059 52 V CA -2.371 60.119 62.300 0.317 0.000 1.004 52 V CB 0.968 32.869 31.823 0.130 0.000 1.045 52 V HN 0.829 nan 8.190 nan 0.000 0.465 53 P HA 0.383 nan 4.420 nan 0.000 0.276 53 P C -1.008 176.461 177.300 0.281 0.000 1.252 53 P CA -0.342 62.906 63.100 0.246 0.000 0.802 53 P CB 1.446 33.241 31.700 0.159 0.000 1.035 54 C N 2.964 122.452 119.300 0.314 0.000 2.535 54 C HA 0.614 5.076 4.460 0.002 0.000 0.319 54 C C -0.932 174.231 174.990 0.288 0.000 1.171 54 C CA -0.665 58.505 59.018 0.254 0.000 1.394 54 C CB 0.094 27.947 27.740 0.189 0.000 1.990 54 C HN 0.582 nan 8.230 nan 0.000 0.466 55 L N 4.998 126.309 121.223 0.147 0.000 2.282 55 L HA 0.569 4.910 4.340 0.002 0.000 0.288 55 L C -0.102 176.818 176.870 0.084 0.000 1.033 55 L CA 0.468 55.369 54.840 0.101 0.000 0.807 55 L CB 1.298 43.357 42.059 -0.001 0.000 1.209 55 L HN 0.842 nan 8.230 nan 0.000 0.423 56 Q N 4.416 124.306 119.800 0.151 0.000 2.325 56 Q HA 0.515 4.856 4.340 0.002 0.000 0.262 56 Q C -1.273 174.757 176.000 0.049 0.000 0.968 56 Q CA -0.537 55.341 55.803 0.126 0.000 0.877 56 Q CB 1.101 30.002 28.738 0.272 0.000 1.253 56 Q HN 0.711 nan 8.270 nan 0.000 0.448 57 L N 2.954 124.172 121.223 -0.009 0.000 2.439 57 L HA 0.131 4.472 4.340 0.002 0.000 0.261 57 L C 0.969 177.856 176.870 0.029 0.000 1.153 57 L CA -0.838 53.997 54.840 -0.008 0.000 0.808 57 L CB 0.468 42.492 42.059 -0.058 0.000 1.126 57 L HN 0.755 nan 8.230 nan 0.000 0.460 58 D N 1.376 121.804 120.400 0.047 0.000 2.191 58 D HA -0.247 4.394 4.640 0.002 0.000 0.190 58 D C 1.297 177.617 176.300 0.033 0.000 1.007 58 D CA 2.190 56.217 54.000 0.044 0.000 0.865 58 D CB -0.224 40.606 40.800 0.050 0.000 0.929 58 D HN 0.763 nan 8.370 nan 0.000 0.447 59 D N -1.602 118.815 120.400 0.027 0.000 2.363 59 D HA 0.153 4.794 4.640 0.002 0.000 0.226 59 D C 1.487 177.795 176.300 0.013 0.000 1.020 59 D CA 0.950 54.962 54.000 0.020 0.000 0.892 59 D CB 0.068 40.879 40.800 0.019 0.000 0.900 59 D HN 0.303 nan 8.370 nan 0.000 0.531 60 G N -0.272 108.537 108.800 0.015 0.000 2.232 60 G HA2 -0.314 3.647 3.960 0.002 0.000 0.226 60 G HA3 -0.314 3.647 3.960 0.002 0.000 0.226 60 G C 0.449 175.348 174.900 -0.002 0.000 0.996 60 G CA -0.224 44.884 45.100 0.013 0.000 0.626 60 G HN 0.425 nan 8.290 nan 0.000 0.509 61 R N 1.574 122.064 120.500 -0.017 0.000 2.734 61 R HA 0.503 4.844 4.340 0.002 0.000 0.266 61 R C 0.928 177.196 176.300 -0.053 0.000 1.044 61 R CA 1.217 57.292 56.100 -0.041 0.000 1.128 61 R CB 0.461 30.728 30.300 -0.054 0.000 1.010 61 R HN 0.463 nan 8.270 nan 0.000 0.461 62 T N -0.369 114.146 114.554 -0.064 0.000 2.908 62 T HA 0.635 4.986 4.350 0.002 0.000 0.290 62 T C -1.072 173.577 174.700 -0.086 0.000 1.034 62 T CA -0.934 61.127 62.100 -0.064 0.000 1.010 62 T CB 1.437 70.267 68.868 -0.063 0.000 1.068 62 T HN 0.160 nan 8.240 nan 0.000 0.481 63 L N 2.565 123.741 121.223 -0.079 0.000 2.410 63 L HA 0.705 5.047 4.340 0.002 0.000 0.270 63 L C 0.237 177.099 176.870 -0.013 0.000 0.983 63 L CA -0.073 54.726 54.840 -0.069 0.000 0.822 63 L CB 2.056 44.036 42.059 -0.131 0.000 1.285 63 L HN 1.210 nan 8.230 nan 0.000 0.409 64 T N 0.498 115.057 114.554 0.008 0.000 2.919 64 T HA 0.798 5.149 4.350 0.002 0.000 0.282 64 T C -1.078 173.672 174.700 0.082 0.000 1.020 64 T CA -0.697 61.443 62.100 0.067 0.000 0.994 64 T CB 1.557 70.468 68.868 0.071 0.000 1.180 64 T HN 0.542 nan 8.240 nan 0.000 0.566 65 E N -0.753 119.528 120.200 0.134 0.000 7.439 65 E HA -0.130 4.222 4.350 0.002 0.000 0.300 65 E C 0.935 177.545 176.600 0.018 0.000 0.813 65 E CA 0.578 57.028 56.400 0.084 0.000 1.419 65 E CB -1.505 28.237 29.700 0.071 0.000 0.921 65 E HN 1.106 nan 8.360 nan 0.000 0.266 66 G N 3.905 112.682 108.800 -0.038 0.000 2.599 66 G HA2 -0.248 3.713 3.960 0.002 0.000 0.219 66 G HA3 -0.248 3.713 3.960 0.002 0.000 0.219 66 G C -0.725 174.067 174.900 -0.181 0.000 1.193 66 G CA 1.477 46.471 45.100 -0.176 0.000 0.778 66 G HN 0.415 nan 8.290 nan 0.000 0.589 67 P HA -0.040 nan 4.420 nan 0.000 0.216 67 P C 2.143 179.447 177.300 0.006 0.000 1.150 67 P CA 1.995 65.077 63.100 -0.029 0.000 0.837 67 P CB -0.142 31.596 31.700 0.063 0.000 0.786 68 A N -0.822 122.008 122.820 0.017 0.000 1.873 68 A HA -0.153 4.168 4.320 0.002 0.000 0.215 68 A C 2.169 179.784 177.584 0.051 0.000 1.186 68 A CA 1.334 53.393 52.037 0.037 0.000 0.616 68 A CB -1.570 17.451 19.000 0.035 0.000 0.823 68 A HN 0.080 nan 8.150 nan 0.000 0.442 69 I N 0.434 121.021 120.570 0.028 0.000 2.127 69 I HA -0.271 3.900 4.170 0.002 0.000 0.241 69 I C 2.519 178.672 176.117 0.060 0.000 1.075 69 I CA 1.838 63.164 61.300 0.044 0.000 1.334 69 I CB -0.342 37.666 38.000 0.014 0.000 1.040 69 I HN 0.347 nan 8.210 nan 0.000 0.405 70 V N -1.794 118.120 119.914 -0.000 0.000 2.626 70 V HA -0.220 3.901 4.120 0.002 0.000 0.252 70 V C 2.074 178.170 176.094 0.003 0.000 1.067 70 V CA 1.328 63.619 62.300 -0.015 0.000 1.081 70 V CB -0.881 30.908 31.823 -0.056 0.000 0.686 70 V HN 0.467 nan 8.190 nan 0.000 0.468 71 Q N -0.692 119.122 119.800 0.024 0.000 2.083 71 Q HA -0.110 4.231 4.340 0.002 0.000 0.198 71 Q C 2.148 178.163 176.000 0.024 0.000 0.969 71 Q CA 1.898 57.710 55.803 0.016 0.000 0.838 71 Q CB -0.384 28.367 28.738 0.022 0.000 0.900 71 Q HN 0.812 nan 8.270 nan 0.000 0.436 72 Y N 1.179 121.462 120.300 -0.029 0.000 2.081 72 Y HA -0.309 4.242 4.550 0.002 0.000 0.280 72 Y C 2.098 177.979 175.900 -0.032 0.000 1.163 72 Y CA 1.548 59.633 58.100 -0.025 0.000 1.135 72 Y CB -0.333 38.117 38.460 -0.017 0.000 0.970 72 Y HN -0.159 nan 8.280 nan 0.000 0.498 73 V N 0.661 120.589 119.914 0.022 0.000 2.255 73 V HA -0.388 3.733 4.120 0.002 0.000 0.247 73 V C 2.719 178.729 176.094 -0.140 0.000 1.051 73 V CA 2.077 64.337 62.300 -0.067 0.000 1.018 73 V CB -1.696 30.119 31.823 -0.013 0.000 0.641 73 V HN 0.612 nan 8.190 nan 0.000 0.445 74 A N -0.239 122.520 122.820 -0.103 0.000 1.940 74 A HA -0.271 4.051 4.320 0.002 0.000 0.219 74 A C 1.926 179.433 177.584 -0.128 0.000 1.176 74 A CA 2.110 54.087 52.037 -0.101 0.000 0.631 74 A CB -0.659 18.297 19.000 -0.074 0.000 0.814 74 A HN 0.558 nan 8.150 nan 0.000 0.446 75 D N -0.536 119.765 120.400 -0.165 0.000 2.310 75 D HA -0.078 4.563 4.640 0.002 0.000 0.212 75 D C 1.909 178.083 176.300 -0.210 0.000 0.965 75 D CA 0.707 54.603 54.000 -0.172 0.000 0.879 75 D CB -0.135 40.562 40.800 -0.171 0.000 0.921 75 D HN 0.375 nan 8.370 nan 0.000 0.510 76 Q N -0.243 119.393 119.800 -0.273 0.000 2.230 76 Q HA 0.019 4.360 4.340 0.002 0.000 0.202 76 Q C 0.609 176.531 176.000 -0.131 0.000 0.963 76 Q CA 0.516 56.179 55.803 -0.233 0.000 0.866 76 Q CB 0.374 28.955 28.738 -0.261 0.000 0.931 76 Q HN 0.145 nan 8.270 nan 0.000 0.452 77 V N 2.642 122.489 119.914 -0.112 0.000 2.405 77 V HA 0.122 4.243 4.120 0.002 0.000 0.253 77 V C -1.812 174.241 176.094 -0.069 0.000 0.963 77 V CA -0.819 61.435 62.300 -0.076 0.000 1.003 77 V CB 1.237 33.023 31.823 -0.062 0.000 1.251 77 V HN 0.045 nan 8.190 nan 0.000 0.520 78 P HA -0.117 nan 4.420 nan 0.000 0.219 78 P C 1.767 179.040 177.300 -0.046 0.000 1.146 78 P CA 1.508 64.574 63.100 -0.056 0.000 0.808 78 P CB 0.324 31.994 31.700 -0.050 0.000 0.779 79 G N 0.649 109.425 108.800 -0.041 0.000 2.450 79 G HA2 -0.236 3.725 3.960 0.002 0.000 0.220 79 G HA3 -0.236 3.725 3.960 0.002 0.000 0.220 79 G C 1.614 176.490 174.900 -0.039 0.000 1.130 79 G CA 0.538 45.618 45.100 -0.035 0.000 0.760 79 G HN 0.309 nan 8.290 nan 0.000 0.557 80 K N -0.108 120.263 120.400 -0.047 0.000 2.418 80 K HA 0.062 4.383 4.320 0.002 0.000 0.195 80 K C 0.768 177.331 176.600 -0.063 0.000 1.035 80 K CA 0.209 56.463 56.287 -0.055 0.000 1.003 80 K CB 0.113 32.578 32.500 -0.058 0.000 0.793 80 K HN 0.335 nan 8.250 nan 0.000 0.494 81 Q N -0.121 119.644 119.800 -0.058 0.000 2.468 81 Q HA -0.207 4.134 4.340 0.002 0.000 0.289 81 Q C 0.404 176.359 176.000 -0.074 0.000 1.299 81 Q CA 0.155 55.923 55.803 -0.058 0.000 0.838 81 Q CB -2.168 26.540 28.738 -0.049 0.000 1.195 81 Q HN 0.374 nan 8.270 nan 0.000 0.456 82 L N -1.080 120.096 121.223 -0.078 0.000 2.465 82 L HA 0.147 4.488 4.340 0.002 0.000 0.224 82 L C 0.956 177.783 176.870 -0.072 0.000 1.145 82 L CA 0.887 55.675 54.840 -0.086 0.000 0.834 82 L CB 0.079 42.087 42.059 -0.084 0.000 0.944 82 L HN 0.420 nan 8.230 nan 0.000 0.451 83 A N -1.033 121.749 122.820 -0.063 0.000 2.549 83 A HA 0.685 5.006 4.320 0.002 0.000 0.297 83 A C -2.623 174.932 177.584 -0.049 0.000 1.061 83 A CA -1.171 50.834 52.037 -0.053 0.000 0.690 83 A CB 0.876 19.843 19.000 -0.054 0.000 1.287 83 A HN -0.205 nan 8.150 nan 0.000 0.402 84 P HA 0.381 nan 4.420 nan 0.000 0.270 84 P C 0.050 177.318 177.300 -0.053 0.000 1.223 84 P CA 0.093 63.175 63.100 -0.030 0.000 0.785 84 P CB 0.543 32.237 31.700 -0.010 0.000 0.923 85 A N 2.578 125.375 122.820 -0.039 0.000 2.546 85 A HA 0.026 4.348 4.320 0.002 0.000 0.243 85 A C 0.544 178.081 177.584 -0.078 0.000 1.063 85 A CA -0.109 51.900 52.037 -0.046 0.000 0.757 85 A CB -0.658 18.329 19.000 -0.021 0.000 0.991 85 A HN 0.525 nan 8.150 nan 0.000 0.503 86 N N 0.879 119.525 118.700 -0.089 0.000 2.293 86 N HA 0.146 4.887 4.740 0.002 0.000 0.253 86 N C 1.398 176.853 175.510 -0.093 0.000 1.248 86 N CA 1.850 54.826 53.050 -0.124 0.000 0.845 86 N CB 0.654 39.095 38.487 -0.076 0.000 1.073 86 N HN 1.254 nan 8.380 nan 0.000 0.464 87 G N 0.512 109.220 108.800 -0.153 0.000 2.253 87 G HA2 -0.324 3.637 3.960 0.002 0.000 0.251 87 G HA3 -0.324 3.637 3.960 0.002 0.000 0.251 87 G C 0.280 175.246 174.900 0.109 0.000 0.998 87 G CA 0.591 45.709 45.100 0.030 0.000 0.621 87 G HN 0.882 nan 8.290 nan 0.000 0.524 88 S N -0.141 115.569 115.700 0.016 0.000 2.592 88 S HA 0.592 5.064 4.470 0.002 0.000 0.271 88 S C 1.040 175.757 174.600 0.196 0.000 1.326 88 S CA 0.361 58.630 58.200 0.116 0.000 1.024 88 S CB 1.382 64.626 63.200 0.073 0.000 0.921 88 S HN 1.001 nan 8.310 nan 0.000 0.527 89 F N 1.742 121.815 119.950 0.205 0.000 2.126 89 F HA -0.088 4.439 4.527 0.001 0.000 0.299 89 F C 2.311 178.261 175.800 0.251 0.000 1.096 89 F CA 1.963 60.139 58.000 0.293 0.000 1.255 89 F CB -0.284 38.814 39.000 0.164 0.000 0.997 89 F HN 0.655 nan 8.300 nan 0.000 0.479 90 E N 0.175 120.519 120.200 0.240 0.000 2.265 90 E HA -0.223 4.128 4.350 0.002 0.000 0.196 90 E C 2.190 178.802 176.600 0.020 0.000 0.996 90 E CA 0.704 57.213 56.400 0.181 0.000 0.832 90 E CB -0.361 29.471 29.700 0.219 0.000 0.756 90 E HN 0.277 nan 8.360 nan 0.000 0.491 91 R N 0.316 120.752 120.500 -0.107 0.000 2.092 91 R HA -0.118 4.223 4.340 0.002 0.000 0.231 91 R C 1.929 178.051 176.300 -0.296 0.000 1.119 91 R CA 1.294 57.256 56.100 -0.230 0.000 0.970 91 R CB -0.823 29.276 30.300 -0.334 0.000 0.864 91 R HN 0.243 nan 8.270 nan 0.000 0.440 92 Y N -1.028 119.191 120.300 -0.135 0.000 2.224 92 Y HA -0.205 4.347 4.550 0.003 0.000 0.289 92 Y C 2.510 178.318 175.900 -0.153 0.000 1.146 92 Y CA 1.914 59.905 58.100 -0.182 0.000 1.182 92 Y CB -0.594 37.692 38.460 -0.290 0.000 0.983 92 Y HN 0.346 nan 8.280 nan 0.000 0.524 93 H N -0.209 118.721 119.070 -0.232 0.000 2.387 93 H HA -0.200 4.357 4.556 0.002 0.000 0.299 93 H C 2.192 177.568 175.328 0.080 0.000 1.090 93 H CA 1.171 57.150 56.048 -0.113 0.000 1.332 93 H CB -0.081 29.639 29.762 -0.070 0.000 1.386 93 H HN 0.347 nan 8.280 nan 0.000 0.516 94 L N 1.150 122.410 121.223 0.062 0.000 2.046 94 L HA -0.211 4.130 4.340 0.002 0.000 0.208 94 L C 2.327 179.265 176.870 0.113 0.000 1.077 94 L CA 1.613 56.493 54.840 0.068 0.000 0.747 94 L CB -0.359 41.709 42.059 0.014 0.000 0.896 94 L HN 0.318 nan 8.230 nan 0.000 0.432 95 Q N -0.998 118.844 119.800 0.070 0.000 2.119 95 Q HA -0.261 4.080 4.340 0.002 0.000 0.201 95 Q C 2.188 178.249 176.000 0.101 0.000 0.972 95 Q CA 1.684 57.538 55.803 0.086 0.000 0.847 95 Q CB -0.272 28.508 28.738 0.069 0.000 0.903 95 Q HN 0.688 nan 8.270 nan 0.000 0.433 96 Q N 0.211 120.053 119.800 0.069 0.000 2.002 96 Q HA -0.223 4.119 4.340 0.002 0.000 0.204 96 Q C 1.613 177.601 176.000 -0.019 0.000 0.988 96 Q CA 1.688 57.485 55.803 -0.011 0.000 0.843 96 Q CB -0.220 28.472 28.738 -0.076 0.000 0.908 96 Q HN 0.476 nan 8.270 nan 0.000 0.420 97 W N 0.736 122.070 121.300 0.057 0.000 2.358 97 W HA -0.144 4.519 4.660 0.005 0.000 0.303 97 W C 2.204 178.809 176.519 0.143 0.000 1.208 97 W CA 0.702 58.074 57.345 0.044 0.000 1.274 97 W CB -0.141 29.270 29.460 -0.081 0.000 1.138 97 W HN 0.215 nan 8.180 nan 0.000 0.515 98 L N -0.224 121.215 121.223 0.360 0.000 2.046 98 L HA -0.253 4.088 4.340 0.002 0.000 0.208 98 L C 2.131 179.198 176.870 0.329 0.000 1.077 98 L CA 1.622 56.677 54.840 0.359 0.000 0.747 98 L CB -0.953 41.260 42.059 0.257 0.000 0.896 98 L HN 0.059 nan 8.230 nan 0.000 0.432 99 N N -0.140 118.698 118.700 0.229 0.000 2.188 99 N HA -0.218 4.523 4.740 0.002 0.000 0.184 99 N C 1.745 177.351 175.510 0.161 0.000 1.018 99 N CA 0.873 54.025 53.050 0.171 0.000 0.858 99 N CB -0.142 38.411 38.487 0.109 0.000 0.989 99 N HN 0.192 nan 8.380 nan 0.000 0.426 100 F N 0.956 120.926 119.950 0.034 0.000 2.069 100 F HA -0.134 4.393 4.527 -0.000 0.000 0.298 100 F C 1.833 177.668 175.800 0.057 0.000 1.113 100 F CA 1.484 59.489 58.000 0.009 0.000 1.214 100 F CB -0.255 38.690 39.000 -0.092 0.000 0.978 100 F HN 0.057 nan 8.300 nan 0.000 0.474 101 I N -0.686 120.056 120.570 0.287 0.000 2.226 101 I HA -0.330 3.841 4.170 0.002 0.000 0.245 101 I C 2.731 178.768 176.117 -0.132 0.000 1.100 101 I CA 1.569 62.858 61.300 -0.018 0.000 1.374 101 I CB -0.806 37.028 38.000 -0.277 0.000 1.057 101 I HN 0.249 nan 8.210 nan 0.000 0.413 102 S N 0.364 116.109 115.700 0.075 0.000 2.345 102 S HA -0.182 4.289 4.470 0.002 0.000 0.220 102 S C 2.225 176.845 174.600 0.033 0.000 1.031 102 S CA 2.005 60.313 58.200 0.180 0.000 0.996 102 S CB -0.328 63.036 63.200 0.274 0.000 0.882 102 S HN 0.572 nan 8.310 nan 0.000 0.445 103 S N -0.013 115.674 115.700 -0.021 0.000 2.439 103 S HA 0.206 4.677 4.470 0.002 0.000 0.224 103 S C 1.527 176.056 174.600 -0.118 0.000 1.029 103 S CA 0.237 58.403 58.200 -0.056 0.000 0.946 103 S CB -0.242 62.931 63.200 -0.044 0.000 0.797 103 S HN 0.485 nan 8.310 nan 0.000 0.504 104 E N 0.689 120.722 120.200 -0.279 0.000 2.389 104 E HA 0.368 4.719 4.350 0.002 0.000 0.199 104 E C 1.617 178.041 176.600 -0.293 0.000 0.978 104 E CA 0.216 56.356 56.400 -0.433 0.000 0.912 104 E CB 0.198 29.258 29.700 -1.067 0.000 0.907 104 E HN 0.496 nan 8.360 nan 0.000 0.494 105 L N -1.055 120.072 121.223 -0.160 0.000 2.777 105 L HA 0.149 4.490 4.340 0.002 0.000 0.172 105 L C 2.507 179.578 176.870 0.335 0.000 1.179 105 L CA 0.123 55.002 54.840 0.064 0.000 0.859 105 L CB -0.533 41.535 42.059 0.016 0.000 1.269 105 L HN 0.102 nan 8.230 nan 0.000 0.511 106 H N 1.016 120.154 119.070 0.114 0.000 2.289 106 H HA -0.181 4.376 4.556 0.002 0.000 0.296 106 H C 1.834 177.366 175.328 0.339 0.000 1.091 106 H CA 1.534 57.743 56.048 0.269 0.000 1.274 106 H CB 0.427 30.288 29.762 0.165 0.000 1.364 106 H HN -0.014 nan 8.280 nan 0.000 0.490 107 K N 0.301 120.889 120.400 0.314 0.000 2.362 107 K HA -0.027 4.294 4.320 0.002 0.000 0.200 107 K C 2.188 178.919 176.600 0.217 0.000 1.046 107 K CA 0.775 57.173 56.287 0.185 0.000 0.952 107 K CB 0.114 32.644 32.500 0.051 0.000 0.753 107 K HN 0.264 nan 8.250 nan 0.000 0.466 108 S N 0.063 115.900 115.700 0.229 0.000 2.458 108 S HA 0.084 4.555 4.470 0.002 0.000 0.223 108 S C 1.559 176.235 174.600 0.126 0.000 1.019 108 S CA 0.176 58.461 58.200 0.142 0.000 0.937 108 S CB -0.107 63.125 63.200 0.053 0.000 0.788 108 S HN 0.193 nan 8.310 nan 0.000 0.511 109 F N 2.206 122.287 119.950 0.219 0.000 2.234 109 F HA -0.077 4.452 4.527 0.002 0.000 0.299 109 F C 2.627 178.575 175.800 0.247 0.000 1.087 109 F CA 0.751 58.923 58.000 0.287 0.000 1.340 109 F CB -0.458 38.891 39.000 0.582 0.000 1.031 109 F HN 0.095 nan 8.300 nan 0.000 0.500 110 S N 0.548 116.470 115.700 0.371 0.000 2.368 110 S HA -0.197 4.274 4.470 0.002 0.000 0.226 110 S C -0.393 174.203 174.600 -0.006 0.000 1.044 110 S CA 1.910 60.221 58.200 0.185 0.000 1.062 110 S CB -1.464 61.815 63.200 0.131 0.000 0.931 110 S HN 0.237 nan 8.310 nan 0.000 0.440 111 P HA 0.013 nan 4.420 nan 0.000 0.220 111 P C 1.205 178.265 177.300 -0.401 0.000 1.148 111 P CA 0.750 63.466 63.100 -0.639 0.000 0.803 111 P CB -0.159 30.790 31.700 -1.251 0.000 0.782 112 L N -2.616 118.458 121.223 -0.248 0.000 2.191 112 L HA -0.111 4.230 4.340 0.002 0.000 0.212 112 L C 1.807 178.485 176.870 -0.320 0.000 1.103 112 L CA 1.308 55.981 54.840 -0.277 0.000 0.769 112 L CB -0.827 41.042 42.059 -0.316 0.000 0.908 112 L HN -0.058 nan 8.230 nan 0.000 0.438 113 F N -0.688 119.177 119.950 -0.142 0.000 2.797 113 F HA 0.052 4.580 4.527 0.002 0.000 0.302 113 F C 1.104 176.816 175.800 -0.147 0.000 1.130 113 F CA -0.179 57.735 58.000 -0.144 0.000 1.387 113 F CB -0.190 38.688 39.000 -0.203 0.000 1.107 113 F HN 0.057 nan 8.300 nan 0.000 0.577 114 N N 0.923 119.592 118.700 -0.051 0.000 2.422 114 N HA 0.181 4.922 4.740 0.002 0.000 0.266 114 N C -1.939 173.518 175.510 -0.088 0.000 1.007 114 N CA -2.378 50.619 53.050 -0.089 0.000 0.941 114 N CB 1.452 39.825 38.487 -0.190 0.000 1.115 114 N HN -0.198 nan 8.380 nan 0.000 0.492 115 P HA 0.017 nan 4.420 nan 0.000 0.219 115 P C 0.343 177.631 177.300 -0.021 0.000 1.150 115 P CA 0.843 63.924 63.100 -0.032 0.000 0.814 115 P CB 0.237 31.928 31.700 -0.014 0.000 0.787 116 A N -1.085 121.728 122.820 -0.012 0.000 2.238 116 A HA 0.131 4.452 4.320 0.002 0.000 0.208 116 A C 1.005 178.620 177.584 0.051 0.000 1.177 116 A CA 0.223 52.274 52.037 0.023 0.000 0.804 116 A CB -0.825 18.199 19.000 0.039 0.000 0.823 116 A HN 0.079 nan 8.150 nan 0.000 0.482 117 S N 1.703 117.394 115.700 -0.015 0.000 2.505 117 S HA 0.329 4.801 4.470 0.002 0.000 0.276 117 S C 0.742 175.396 174.600 0.091 0.000 1.274 117 S CA -0.101 58.107 58.200 0.012 0.000 1.053 117 S CB 0.678 63.688 63.200 -0.317 0.000 0.919 117 S HN 0.659 nan 8.310 nan 0.000 0.490 118 S N 2.616 118.446 115.700 0.216 0.000 2.579 118 S HA 0.128 4.599 4.470 0.002 0.000 0.275 118 S C 0.546 175.227 174.600 0.135 0.000 1.345 118 S CA -0.682 57.610 58.200 0.153 0.000 1.031 118 S CB 0.484 63.777 63.200 0.155 0.000 0.892 118 S HN 0.638 nan 8.310 nan 0.000 0.529 119 D N 1.137 121.584 120.400 0.079 0.000 2.263 119 D HA -0.094 4.547 4.640 0.002 0.000 0.208 119 D C 1.664 178.012 176.300 0.079 0.000 0.971 119 D CA 0.917 54.951 54.000 0.056 0.000 0.867 119 D CB -0.001 40.818 40.800 0.031 0.000 0.929 119 D HN 0.658 nan 8.370 nan 0.000 0.492 120 E N 0.148 120.409 120.200 0.102 0.000 2.047 120 E HA -0.158 4.193 4.350 0.002 0.000 0.191 120 E C 2.037 178.737 176.600 0.168 0.000 0.987 120 E CA 0.408 56.868 56.400 0.100 0.000 0.799 120 E CB -0.442 29.300 29.700 0.071 0.000 0.752 120 E HN 0.396 nan 8.360 nan 0.000 0.449 121 W N 2.737 124.034 121.300 -0.006 0.000 2.335 121 W HA -0.157 4.505 4.660 0.003 0.000 0.311 121 W C 1.884 178.395 176.519 -0.013 0.000 1.213 121 W CA 1.445 58.787 57.345 -0.006 0.000 1.274 121 W CB -0.361 29.099 29.460 0.000 0.000 1.148 121 W HN 0.010 nan 8.180 nan 0.000 0.498 122 K N -0.454 120.049 120.400 0.171 0.000 2.057 122 K HA -0.188 4.134 4.320 0.002 0.000 0.207 122 K C 1.682 178.298 176.600 0.027 0.000 1.049 122 K CA 1.537 57.831 56.287 0.012 0.000 0.931 122 K CB -0.478 31.996 32.500 -0.043 0.000 0.714 122 K HN 0.104 nan 8.250 nan 0.000 0.440 123 N N 0.953 119.685 118.700 0.053 0.000 2.188 123 N HA -0.108 4.634 4.740 0.002 0.000 0.184 123 N C 1.752 177.291 175.510 0.047 0.000 1.018 123 N CA 1.225 54.297 53.050 0.037 0.000 0.858 123 N CB -0.216 38.292 38.487 0.036 0.000 0.989 123 N HN 0.180 nan 8.380 nan 0.000 0.426 124 A N 0.774 123.643 122.820 0.081 0.000 1.873 124 A HA -0.053 4.268 4.320 0.002 0.000 0.215 124 A C 2.536 180.164 177.584 0.074 0.000 1.186 124 A CA 1.122 53.207 52.037 0.079 0.000 0.616 124 A CB -0.901 18.158 19.000 0.098 0.000 0.823 124 A HN 0.097 nan 8.150 nan 0.000 0.442 125 V N 0.023 119.998 119.914 0.102 0.000 2.407 125 V HA -0.251 3.871 4.120 0.002 0.000 0.248 125 V C 2.674 178.751 176.094 -0.027 0.000 1.055 125 V CA 2.249 64.582 62.300 0.055 0.000 1.049 125 V CB -0.691 31.168 31.823 0.060 0.000 0.662 125 V HN 0.544 nan 8.190 nan 0.000 0.455 126 R N -0.955 119.523 120.500 -0.037 0.000 2.120 126 R HA -0.199 4.143 4.340 0.002 0.000 0.234 126 R C 2.333 178.630 176.300 -0.005 0.000 1.123 126 R CA 1.415 57.483 56.100 -0.054 0.000 0.975 126 R CB -0.206 30.070 30.300 -0.040 0.000 0.866 126 R HN 0.408 nan 8.270 nan 0.000 0.446 127 Q N 0.050 119.861 119.800 0.017 0.000 2.083 127 Q HA -0.002 4.340 4.340 0.002 0.000 0.198 127 Q C 1.990 178.012 176.000 0.037 0.000 0.969 127 Q CA 1.639 57.465 55.803 0.038 0.000 0.838 127 Q CB 0.061 28.822 28.738 0.037 0.000 0.900 127 Q HN 0.130 nan 8.270 nan 0.000 0.436 128 S N 0.251 115.964 115.700 0.022 0.000 2.359 128 S HA -0.150 4.321 4.470 0.002 0.000 0.224 128 S C 1.852 176.448 174.600 -0.006 0.000 1.035 128 S CA 1.232 59.439 58.200 0.013 0.000 1.018 128 S CB -0.407 62.799 63.200 0.010 0.000 0.876 128 S HN 0.334 nan 8.310 nan 0.000 0.448 129 L N 1.954 123.155 121.223 -0.038 0.000 2.046 129 L HA -0.144 4.197 4.340 0.002 0.000 0.208 129 L C 2.610 179.445 176.870 -0.059 0.000 1.077 129 L CA 1.049 55.840 54.840 -0.081 0.000 0.747 129 L CB -0.630 41.319 42.059 -0.183 0.000 0.896 129 L HN 0.426 nan 8.230 nan 0.000 0.432 130 N N -0.403 118.325 118.700 0.047 0.000 2.094 130 N HA -0.199 4.542 4.740 0.002 0.000 0.191 130 N C 1.592 177.204 175.510 0.170 0.000 1.023 130 N CA 2.216 55.393 53.050 0.212 0.000 0.857 130 N CB 0.086 38.717 38.487 0.241 0.000 1.013 130 N HN 0.303 nan 8.380 nan 0.000 0.426 131 T N 0.402 115.015 114.554 0.099 0.000 2.770 131 T HA -0.030 4.321 4.350 0.002 0.000 0.263 131 T C 2.051 176.790 174.700 0.065 0.000 1.039 131 T CA 0.825 62.983 62.100 0.097 0.000 1.142 131 T CB -0.133 68.783 68.868 0.079 0.000 0.868 131 T HN 0.187 nan 8.240 nan 0.000 0.435 132 R N 0.723 121.247 120.500 0.040 0.000 2.066 132 R HA 0.136 4.477 4.340 0.002 0.000 0.232 132 R C 2.345 178.674 176.300 0.047 0.000 1.131 132 R CA 0.996 57.160 56.100 0.107 0.000 0.955 132 R CB -0.727 29.590 30.300 0.028 0.000 0.851 132 R HN 0.344 nan 8.270 nan 0.000 0.432 133 L N -0.845 120.260 121.223 -0.197 0.000 2.187 133 L HA -0.100 4.242 4.340 0.002 0.000 0.213 133 L C 2.336 178.782 176.870 -0.708 0.000 1.100 133 L CA 1.323 55.833 54.840 -0.550 0.000 0.765 133 L CB -0.767 40.650 42.059 -1.069 0.000 0.904 133 L HN 0.429 nan 8.230 nan 0.000 0.437 134 G N -0.783 107.785 108.800 -0.386 0.000 2.421 134 G HA2 -0.322 3.639 3.960 0.002 0.000 0.216 134 G HA3 -0.322 3.639 3.960 0.002 0.000 0.216 134 G C 1.492 176.392 174.900 0.000 0.000 1.171 134 G CA 0.649 45.732 45.100 -0.027 0.000 0.775 134 G HN 0.389 nan 8.290 nan 0.000 0.543 135 Q N -0.042 119.776 119.800 0.029 0.000 2.135 135 Q HA -0.105 4.236 4.340 0.002 0.000 0.204 135 Q C 2.647 178.663 176.000 0.027 0.000 0.981 135 Q CA 1.703 57.541 55.803 0.059 0.000 0.856 135 Q CB -0.108 28.692 28.738 0.103 0.000 0.902 135 Q HN 0.370 nan 8.270 nan 0.000 0.425 136 V N 0.711 120.612 119.914 -0.022 0.000 2.453 136 V HA -0.174 3.948 4.120 0.002 0.000 0.247 136 V C 2.364 178.349 176.094 -0.182 0.000 1.048 136 V CA 1.467 63.696 62.300 -0.118 0.000 1.049 136 V CB -1.011 30.721 31.823 -0.150 0.000 0.672 136 V HN 0.465 nan 8.190 nan 0.000 0.457 137 A N 0.387 123.112 122.820 -0.159 0.000 1.902 137 A HA -0.215 4.106 4.320 0.002 0.000 0.217 137 A C 2.410 179.974 177.584 -0.033 0.000 1.181 137 A CA 1.753 53.748 52.037 -0.069 0.000 0.623 137 A CB -0.467 18.578 19.000 0.074 0.000 0.818 137 A HN 0.503 nan 8.150 nan 0.000 0.443 138 R N -1.147 119.353 120.500 -0.001 0.000 2.092 138 R HA -0.159 4.182 4.340 0.002 0.000 0.231 138 R C 2.448 178.741 176.300 -0.012 0.000 1.119 138 R CA 1.544 57.650 56.100 0.010 0.000 0.970 138 R CB -0.267 30.067 30.300 0.057 0.000 0.864 138 R HN 0.654 nan 8.270 nan 0.000 0.440 139 Q N 1.138 120.923 119.800 -0.025 0.000 2.124 139 Q HA -0.071 4.270 4.340 0.002 0.000 0.202 139 Q C 1.530 177.462 176.000 -0.114 0.000 0.977 139 Q CA 1.443 57.222 55.803 -0.039 0.000 0.850 139 Q CB 0.009 28.700 28.738 -0.079 0.000 0.901 139 Q HN 0.327 nan 8.270 nan 0.000 0.429 140 L N 0.105 121.224 121.223 -0.174 0.000 2.611 140 L HA 0.137 4.478 4.340 0.002 0.000 0.229 140 L C 1.773 178.559 176.870 -0.140 0.000 1.137 140 L CA 0.061 54.794 54.840 -0.178 0.000 0.901 140 L CB -0.073 41.839 42.059 -0.246 0.000 1.098 140 L HN 0.260 nan 8.230 nan 0.000 0.456 141 E N -0.188 119.905 120.200 -0.178 0.000 2.072 141 E HA -0.146 4.206 4.350 0.002 0.000 0.191 141 E C 1.218 177.550 176.600 -0.447 0.000 0.985 141 E CA 0.939 57.136 56.400 -0.338 0.000 0.801 141 E CB 0.257 29.660 29.700 -0.494 0.000 0.750 141 E HN 0.560 nan 8.360 nan 0.000 0.452 142 H N -2.103 116.961 119.070 -0.009 0.000 2.893 142 H HA 0.465 5.022 4.556 0.002 0.000 0.270 142 H C -0.383 174.935 175.328 -0.017 0.000 1.095 142 H CA 0.302 56.346 56.048 -0.007 0.000 1.186 142 H CB 1.183 30.949 29.762 0.007 0.000 1.562 142 H HN -0.005 nan 8.280 nan 0.000 0.536 143 A N 1.758 124.595 122.820 0.027 0.000 2.449 143 A HA 0.460 4.781 4.320 0.002 0.000 0.302 143 A C -1.878 175.644 177.584 -0.104 0.000 1.048 143 A CA -1.363 50.668 52.037 -0.010 0.000 0.708 143 A CB 2.069 21.083 19.000 0.023 0.000 1.274 143 A HN -0.154 nan 8.150 nan 0.000 0.410 144 P HA -0.006 nan 4.420 nan 0.000 0.221 144 P C -0.246 176.665 177.300 -0.648 0.000 1.150 144 P CA 1.417 64.230 63.100 -0.478 0.000 0.800 144 P CB 0.013 31.307 31.700 -0.677 0.000 0.787 145 Y N -2.736 117.588 120.300 0.040 0.000 2.633 145 Y HA 0.259 4.810 4.550 0.002 0.000 0.339 145 Y C 1.495 177.311 175.900 -0.141 0.000 1.045 145 Y CA -1.389 56.726 58.100 0.025 0.000 1.098 145 Y CB 0.324 38.798 38.460 0.024 0.000 1.296 145 Y HN -0.410 nan 8.280 nan 0.000 0.494 146 L N 0.770 121.920 121.223 -0.122 0.000 2.079 146 L HA -0.127 4.214 4.340 0.002 0.000 0.210 146 L C 1.426 178.078 176.870 -0.364 0.000 1.081 146 L CA 1.867 56.382 54.840 -0.542 0.000 0.752 146 L CB -0.788 40.731 42.059 -0.900 0.000 0.896 146 L HN 0.660 nan 8.230 nan 0.000 0.433 147 L N -2.268 118.863 121.223 -0.154 0.000 2.607 147 L HA 0.348 4.690 4.340 0.002 0.000 0.228 147 L C 1.177 178.092 176.870 0.077 0.000 1.123 147 L CA 0.381 55.194 54.840 -0.044 0.000 0.890 147 L CB -0.155 41.879 42.059 -0.041 0.000 1.103 147 L HN 0.433 nan 8.230 nan 0.000 0.468 148 G N 0.127 108.979 108.800 0.088 0.000 2.246 148 G HA2 -0.212 3.749 3.960 0.002 0.000 0.196 148 G HA3 -0.212 3.749 3.960 0.002 0.000 0.196 148 G C -0.160 174.838 174.900 0.163 0.000 1.180 148 G CA -0.014 45.154 45.100 0.112 0.000 1.291 148 G HN 0.054 nan 8.290 nan 0.000 0.508 149 D N 0.981 121.476 120.400 0.158 0.000 2.348 149 D HA 0.137 4.778 4.640 0.002 0.000 0.211 149 D C 1.058 177.517 176.300 0.264 0.000 0.998 149 D CA 0.878 54.998 54.000 0.200 0.000 0.873 149 D CB 0.637 41.505 40.800 0.114 0.000 0.925 149 D HN 0.295 nan 8.370 nan 0.000 0.524 150 Q N 1.261 121.150 119.800 0.149 0.000 2.314 150 Q HA 0.318 4.659 4.340 0.002 0.000 0.259 150 Q C -0.812 175.053 176.000 -0.225 0.000 0.951 150 Q CA -0.543 55.248 55.803 -0.021 0.000 0.909 150 Q CB 1.476 30.200 28.738 -0.023 0.000 1.236 150 Q HN 0.068 nan 8.270 nan 0.000 0.444 151 L N 3.476 124.310 121.223 -0.648 0.000 2.499 151 L HA 0.296 4.638 4.340 0.002 0.000 0.273 151 L C -0.479 176.187 176.870 -0.340 0.000 1.195 151 L CA 0.563 54.910 54.840 -0.822 0.000 0.882 151 L CB 0.362 41.863 42.059 -0.930 0.000 1.133 151 L HN 0.893 nan 8.230 nan 0.000 0.483 152 S N 2.732 118.299 115.700 -0.222 0.000 2.709 152 S HA 0.399 4.870 4.470 0.002 0.000 0.302 152 S C 0.941 175.499 174.600 -0.070 0.000 1.127 152 S CA -0.287 57.843 58.200 -0.117 0.000 0.905 152 S CB 1.249 64.406 63.200 -0.072 0.000 1.151 152 S HN 0.761 nan 8.310 nan 0.000 0.510 153 V N -1.293 118.598 119.914 -0.038 0.000 2.867 153 V HA 0.056 4.178 4.120 0.002 0.000 0.260 153 V C 2.410 178.550 176.094 0.078 0.000 1.099 153 V CA 1.802 64.103 62.300 0.001 0.000 1.122 153 V CB -2.033 29.785 31.823 -0.009 0.000 0.708 153 V HN 0.994 nan 8.190 nan 0.000 0.490 154 A N 0.700 123.568 122.820 0.081 0.000 1.930 154 A HA -0.175 4.146 4.320 0.002 0.000 0.217 154 A C 2.017 179.678 177.584 0.129 0.000 1.175 154 A CA 1.773 53.892 52.037 0.137 0.000 0.627 154 A CB -0.648 18.404 19.000 0.087 0.000 0.815 154 A HN 0.589 nan 8.150 nan 0.000 0.443 155 D N 0.024 120.494 120.400 0.117 0.000 2.144 155 D HA -0.100 4.542 4.640 0.002 0.000 0.200 155 D C 1.882 178.385 176.300 0.338 0.000 0.978 155 D CA 1.199 55.385 54.000 0.309 0.000 0.833 155 D CB -0.226 40.759 40.800 0.308 0.000 0.961 155 D HN 0.528 nan 8.370 nan 0.000 0.470 156 I N 0.399 121.066 120.570 0.162 0.000 2.202 156 I HA -0.288 3.883 4.170 0.002 0.000 0.242 156 I C 2.462 178.732 176.117 0.255 0.000 1.091 156 I CA 0.823 62.203 61.300 0.134 0.000 1.368 156 I CB -0.255 37.762 38.000 0.028 0.000 1.058 156 I HN -0.033 nan 8.210 nan 0.000 0.410 157 Y N 1.428 121.769 120.300 0.068 0.000 2.145 157 Y HA -0.267 4.285 4.550 0.002 0.000 0.286 157 Y C 2.340 178.236 175.900 -0.007 0.000 1.145 157 Y CA 1.371 59.486 58.100 0.024 0.000 1.148 157 Y CB -0.741 37.746 38.460 0.044 0.000 0.981 157 Y HN 0.079 nan 8.280 nan 0.000 0.507 158 L N -0.077 121.194 121.223 0.079 0.000 2.012 158 L HA -0.238 4.103 4.340 0.002 0.000 0.210 158 L C 2.379 179.282 176.870 0.056 0.000 1.073 158 L CA 2.116 56.923 54.840 -0.056 0.000 0.748 158 L CB -1.534 40.456 42.059 -0.115 0.000 0.891 158 L HN 0.273 nan 8.230 nan 0.000 0.431 159 F N -0.928 119.131 119.950 0.181 0.000 2.154 159 F HA -0.239 4.290 4.527 0.002 0.000 0.301 159 F C 2.076 177.817 175.800 -0.099 0.000 1.087 159 F CA 2.039 60.116 58.000 0.129 0.000 1.274 159 F CB -0.403 38.614 39.000 0.028 0.000 1.009 159 F HN -0.043 nan 8.300 nan 0.000 0.485 160 V N -0.473 119.365 119.914 -0.126 0.000 2.323 160 V HA -0.257 3.864 4.120 0.002 0.000 0.244 160 V C 2.377 177.868 176.094 -1.006 0.000 1.041 160 V CA 1.573 63.632 62.300 -0.402 0.000 1.025 160 V CB -0.615 31.115 31.823 -0.155 0.000 0.656 160 V HN 0.268 nan 8.190 nan 0.000 0.451 161 V N 0.001 119.258 119.914 -1.094 0.000 2.287 161 V HA -0.281 3.840 4.120 0.002 0.000 0.248 161 V C 2.356 177.811 176.094 -1.065 0.000 1.053 161 V CA 2.046 63.412 62.300 -1.556 0.000 1.027 161 V CB -0.614 30.577 31.823 -1.053 0.000 0.646 161 V HN 0.444 nan 8.190 nan 0.000 0.447 162 L N 0.511 121.385 121.223 -0.581 0.000 2.079 162 L HA -0.144 4.197 4.340 0.002 0.000 0.210 162 L C 2.605 179.317 176.870 -0.265 0.000 1.081 162 L CA 1.728 56.390 54.840 -0.296 0.000 0.752 162 L CB -1.175 40.798 42.059 -0.143 0.000 0.896 162 L HN 0.504 nan 8.230 nan 0.000 0.433 163 G N -1.007 107.527 108.800 -0.443 0.000 2.470 163 G HA2 -0.242 3.719 3.960 0.002 0.000 0.220 163 G HA3 -0.242 3.719 3.960 0.002 0.000 0.220 163 G C 1.028 176.012 174.900 0.140 0.000 1.121 163 G CA 0.061 45.010 45.100 -0.251 0.000 0.766 163 G HN 0.348 nan 8.290 nan 0.000 0.553 164 W N 1.685 122.966 121.300 -0.031 0.000 2.595 164 W HA 0.029 4.690 4.660 0.001 0.000 0.257 164 W C 2.710 179.452 176.519 0.373 0.000 1.267 164 W CA 0.566 58.053 57.345 0.237 0.000 1.300 164 W CB -0.939 28.531 29.460 0.016 0.000 1.120 164 W HN 0.347 nan 8.180 nan 0.000 0.618 165 S N 0.470 116.445 115.700 0.458 0.000 2.382 165 S HA -0.116 4.355 4.470 0.002 0.000 0.228 165 S C 2.098 176.810 174.600 0.187 0.000 1.027 165 S CA 1.316 59.766 58.200 0.415 0.000 0.991 165 S CB -0.835 62.559 63.200 0.325 0.000 0.823 165 S HN 0.067 nan 8.310 nan 0.000 0.469 166 A N 0.832 123.672 122.820 0.034 0.000 1.940 166 A HA -0.009 4.312 4.320 0.002 0.000 0.219 166 A C 1.956 179.410 177.584 -0.216 0.000 1.176 166 A CA 1.398 53.329 52.037 -0.177 0.000 0.631 166 A CB -1.075 17.688 19.000 -0.395 0.000 0.814 166 A HN 0.694 nan 8.150 nan 0.000 0.446 167 Y N -0.643 119.736 120.300 0.132 0.000 2.457 167 Y HA 0.044 4.595 4.550 0.002 0.000 0.292 167 Y C 1.817 177.683 175.900 -0.056 0.000 1.125 167 Y CA 1.006 59.157 58.100 0.084 0.000 1.254 167 Y CB 0.259 38.841 38.460 0.203 0.000 1.012 167 Y HN 0.233 nan 8.280 nan 0.000 0.555 168 V N -3.470 116.462 119.914 0.030 0.000 3.085 168 V HA 0.291 4.412 4.120 0.002 0.000 0.345 168 V C 0.048 176.106 176.094 -0.060 0.000 1.397 168 V CA -0.587 61.628 62.300 -0.141 0.000 1.165 168 V CB -0.617 31.001 31.823 -0.341 0.000 1.153 168 V HN 0.467 nan 8.190 nan 0.000 0.495 169 N N 0.620 119.312 118.700 -0.013 0.000 2.747 169 N HA -0.178 4.563 4.740 0.002 0.000 0.249 169 N C -0.136 175.381 175.510 0.012 0.000 1.107 169 N CA 1.040 54.084 53.050 -0.010 0.000 0.707 169 N CB -1.263 37.208 38.487 -0.026 0.000 1.054 169 N HN 0.639 nan 8.380 nan 0.000 0.555 170 I N 0.918 121.521 120.570 0.054 0.000 2.337 170 I HA 0.075 4.246 4.170 0.002 0.000 0.291 170 I C 0.643 176.835 176.117 0.127 0.000 1.046 170 I CA -0.355 61.003 61.300 0.096 0.000 1.324 170 I CB 0.784 38.859 38.000 0.126 0.000 1.409 170 I HN -0.095 nan 8.210 nan 0.000 0.494 171 D N 6.662 127.128 120.400 0.110 0.000 2.312 171 D HA 0.215 4.856 4.640 0.002 0.000 0.252 171 D C 0.470 176.878 176.300 0.180 0.000 1.150 171 D CA 0.025 54.077 54.000 0.086 0.000 0.870 171 D CB 1.213 42.016 40.800 0.006 0.000 1.153 171 D HN 0.406 nan 8.370 nan 0.000 0.457 172 L N 2.632 123.975 121.223 0.201 0.000 2.628 172 L HA 0.076 4.417 4.340 0.002 0.000 0.229 172 L C 1.958 178.927 176.870 0.164 0.000 1.137 172 L CA -0.135 54.926 54.840 0.368 0.000 0.909 172 L CB 0.030 42.280 42.059 0.319 0.000 1.137 172 L HN 0.290 nan 8.230 nan 0.000 0.470 173 S N 1.239 116.933 115.700 -0.009 0.000 2.387 173 S HA -0.102 4.369 4.470 0.002 0.000 0.230 173 S C -0.483 173.992 174.600 -0.209 0.000 1.035 173 S CA 1.397 59.547 58.200 -0.084 0.000 1.014 173 S CB -0.851 62.294 63.200 -0.090 0.000 0.836 173 S HN 0.381 nan 8.310 nan 0.000 0.466 174 P HA -0.024 nan 4.420 nan 0.000 0.230 174 P C -0.221 176.662 177.300 -0.694 0.000 1.158 174 P CA 0.739 63.395 63.100 -0.740 0.000 0.769 174 P CB 0.068 30.978 31.700 -1.316 0.000 0.807 175 W N 0.184 121.488 121.300 0.006 0.000 2.165 175 W HA 0.280 4.940 4.660 0.001 0.000 0.288 175 W C -1.966 174.553 176.519 0.001 0.000 0.900 175 W CA -1.991 55.355 57.345 0.002 0.000 1.914 175 W CB 0.485 29.949 29.460 0.007 0.000 2.091 175 W HN 0.080 nan 8.180 nan 0.000 0.399 176 P HA -0.238 nan 4.420 nan 0.000 0.217 176 P C 1.844 179.197 177.300 0.088 0.000 1.148 176 P CA 2.163 65.312 63.100 0.082 0.000 0.828 176 P CB -0.041 31.678 31.700 0.032 0.000 0.783 177 S N -0.686 115.066 115.700 0.087 0.000 2.423 177 S HA -0.082 4.390 4.470 0.002 0.000 0.231 177 S C 2.034 176.685 174.600 0.086 0.000 1.014 177 S CA 0.771 59.001 58.200 0.050 0.000 0.965 177 S CB -1.492 61.703 63.200 -0.008 0.000 0.785 177 S HN 0.101 nan 8.310 nan 0.000 0.495 178 L N 0.599 121.895 121.223 0.123 0.000 2.131 178 L HA -0.020 4.321 4.340 0.002 0.000 0.206 178 L C 3.048 180.043 176.870 0.208 0.000 1.087 178 L CA 1.176 56.097 54.840 0.134 0.000 0.767 178 L CB -0.628 41.491 42.059 0.101 0.000 0.917 178 L HN 0.361 nan 8.230 nan 0.000 0.441 179 Q N 0.083 119.983 119.800 0.167 0.000 2.124 179 Q HA -0.160 4.181 4.340 0.002 0.000 0.202 179 Q C 2.461 178.530 176.000 0.116 0.000 0.977 179 Q CA 1.552 57.434 55.803 0.132 0.000 0.850 179 Q CB -0.259 28.538 28.738 0.099 0.000 0.901 179 Q HN 0.534 nan 8.270 nan 0.000 0.429 180 A N 0.635 123.517 122.820 0.104 0.000 1.902 180 A HA -0.206 4.116 4.320 0.002 0.000 0.217 180 A C 1.878 179.513 177.584 0.086 0.000 1.181 180 A CA 1.243 53.321 52.037 0.069 0.000 0.623 180 A CB -0.798 18.227 19.000 0.042 0.000 0.818 180 A HN 0.490 nan 8.150 nan 0.000 0.443 181 F N 0.679 120.621 119.950 -0.014 0.000 2.134 181 F HA -0.199 4.330 4.527 0.004 0.000 0.299 181 F C 2.429 178.283 175.800 0.090 0.000 1.097 181 F CA 2.176 60.171 58.000 -0.008 0.000 1.264 181 F CB -0.380 38.605 39.000 -0.025 0.000 1.001 181 F HN 0.306 nan 8.300 nan 0.000 0.479 182 Q N 0.035 119.934 119.800 0.165 0.000 2.096 182 Q HA -0.162 4.179 4.340 0.002 0.000 0.204 182 Q C 2.486 178.552 176.000 0.111 0.000 0.982 182 Q CA 1.494 57.404 55.803 0.179 0.000 0.850 182 Q CB -0.824 28.012 28.738 0.162 0.000 0.901 182 Q HN 0.615 nan 8.270 nan 0.000 0.422 183 G N 0.416 109.241 108.800 0.041 0.000 2.421 183 G HA2 -0.237 3.724 3.960 0.002 0.000 0.217 183 G HA3 -0.237 3.724 3.960 0.002 0.000 0.217 183 G C 1.380 176.245 174.900 -0.058 0.000 1.143 183 G CA 0.438 45.543 45.100 0.009 0.000 0.784 183 G HN 0.163 nan 8.290 nan 0.000 0.541 184 R N -0.375 120.058 120.500 -0.111 0.000 2.075 184 R HA 0.005 4.346 4.340 0.002 0.000 0.232 184 R C 2.526 178.715 176.300 -0.186 0.000 1.126 184 R CA 1.396 57.413 56.100 -0.139 0.000 0.963 184 R CB -0.209 29.980 30.300 -0.185 0.000 0.858 184 R HN 0.256 nan 8.270 nan 0.000 0.435 185 V N -0.741 118.959 119.914 -0.356 0.000 2.446 185 V HA 0.023 4.144 4.120 0.002 0.000 0.244 185 V C 2.217 177.945 176.094 -0.610 0.000 1.039 185 V CA 1.713 63.700 62.300 -0.522 0.000 1.045 185 V CB -0.444 30.888 31.823 -0.818 0.000 0.681 185 V HN 0.601 nan 8.190 nan 0.000 0.459 186 G N 0.275 108.792 108.800 -0.473 0.000 2.498 186 G HA2 -0.118 3.843 3.960 0.002 0.000 0.219 186 G HA3 -0.118 3.843 3.960 0.002 0.000 0.219 186 G C 1.425 176.231 174.900 -0.155 0.000 1.119 186 G CA 0.877 45.816 45.100 -0.268 0.000 0.766 186 G HN 0.602 nan 8.290 nan 0.000 0.552 187 G N -0.172 108.542 108.800 -0.144 0.000 2.985 187 G HA2 0.122 4.083 3.960 0.002 0.000 0.209 187 G HA3 0.122 4.083 3.960 0.002 0.000 0.209 187 G C 0.896 175.731 174.900 -0.108 0.000 1.165 187 G CA -0.619 44.425 45.100 -0.093 0.000 0.776 187 G HN 0.348 nan 8.290 nan 0.000 0.541 188 R N 0.766 121.168 120.500 -0.164 0.000 2.543 188 R HA 0.189 4.530 4.340 0.002 0.000 0.277 188 R C 1.410 177.634 176.300 -0.126 0.000 1.074 188 R CA 0.190 56.200 56.100 -0.149 0.000 1.076 188 R CB 0.732 30.913 30.300 -0.200 0.000 0.993 188 R HN 0.493 nan 8.270 nan 0.000 0.459 189 E N 2.172 122.317 120.200 -0.092 0.000 2.153 189 E HA -0.217 4.134 4.350 0.002 0.000 0.194 189 E C 1.498 178.053 176.600 -0.075 0.000 0.988 189 E CA 1.286 57.644 56.400 -0.070 0.000 0.811 189 E CB -0.137 29.533 29.700 -0.050 0.000 0.746 189 E HN 0.669 nan 8.360 nan 0.000 0.466 190 A N 1.684 124.450 122.820 -0.089 0.000 1.930 190 A HA -0.066 4.255 4.320 0.002 0.000 0.217 190 A C 2.528 180.034 177.584 -0.129 0.000 1.175 190 A CA 1.177 53.162 52.037 -0.087 0.000 0.627 190 A CB -0.648 18.303 19.000 -0.083 0.000 0.815 190 A HN 0.167 nan 8.150 nan 0.000 0.443 191 V N 0.002 119.809 119.914 -0.177 0.000 2.261 191 V HA -0.251 3.870 4.120 0.002 0.000 0.246 191 V C 2.709 178.726 176.094 -0.128 0.000 1.047 191 V CA 2.012 64.183 62.300 -0.216 0.000 1.015 191 V CB -0.737 30.844 31.823 -0.402 0.000 0.642 191 V HN 0.531 nan 8.190 nan 0.000 0.446 192 Q N -0.230 119.511 119.800 -0.098 0.000 2.167 192 Q HA -0.115 4.226 4.340 0.002 0.000 0.202 192 Q C 2.514 178.487 176.000 -0.044 0.000 0.970 192 Q CA 1.675 57.450 55.803 -0.046 0.000 0.855 192 Q CB -0.500 28.217 28.738 -0.035 0.000 0.911 192 Q HN 0.620 nan 8.270 nan 0.000 0.438 193 S N 0.960 116.625 115.700 -0.058 0.000 2.382 193 S HA -0.104 4.368 4.470 0.002 0.000 0.228 193 S C 1.975 176.530 174.600 -0.075 0.000 1.027 193 S CA 1.022 59.195 58.200 -0.044 0.000 0.991 193 S CB -0.124 63.059 63.200 -0.027 0.000 0.823 193 S HN 0.510 nan 8.310 nan 0.000 0.469 194 A N 1.393 124.103 122.820 -0.183 0.000 1.898 194 A HA 0.018 4.339 4.320 0.002 0.000 0.216 194 A C 1.982 179.415 177.584 -0.251 0.000 1.181 194 A CA 1.011 52.765 52.037 -0.472 0.000 0.620 194 A CB -0.627 17.932 19.000 -0.736 0.000 0.819 194 A HN 0.355 nan 8.150 nan 0.000 0.442 195 L N -0.201 120.962 121.223 -0.101 0.000 2.012 195 L HA -0.139 4.202 4.340 0.002 0.000 0.210 195 L C 2.525 179.412 176.870 0.029 0.000 1.073 195 L CA 1.995 56.839 54.840 0.007 0.000 0.748 195 L CB -1.178 40.911 42.059 0.049 0.000 0.891 195 L HN 0.425 nan 8.230 nan 0.000 0.431 196 R N -0.965 119.543 120.500 0.014 0.000 2.083 196 R HA -0.161 4.180 4.340 0.002 0.000 0.237 196 R C 2.153 178.480 176.300 0.046 0.000 1.137 196 R CA 1.483 57.600 56.100 0.029 0.000 0.951 196 R CB -0.285 30.024 30.300 0.015 0.000 0.851 196 R HN 0.384 nan 8.270 nan 0.000 0.434 197 A N 0.786 123.636 122.820 0.049 0.000 2.019 197 A HA -0.153 4.168 4.320 0.002 0.000 0.219 197 A C 1.500 179.165 177.584 0.136 0.000 1.164 197 A CA 1.363 53.456 52.037 0.095 0.000 0.644 197 A CB -0.228 18.870 19.000 0.164 0.000 0.805 197 A HN 0.423 nan 8.150 nan 0.000 0.449 198 E N -1.287 119.005 120.200 0.154 0.000 2.489 198 E HA 0.246 4.597 4.350 0.002 0.000 0.193 198 E C 0.884 177.590 176.600 0.178 0.000 1.057 198 E CA 0.228 56.766 56.400 0.231 0.000 0.866 198 E CB -0.099 29.762 29.700 0.268 0.000 0.916 198 E HN 0.715 nan 8.360 nan 0.000 0.500 199 G N 1.807 110.678 108.800 0.118 0.000 2.225 199 G HA2 -0.274 3.687 3.960 0.002 0.000 0.264 199 G HA3 -0.274 3.687 3.960 0.002 0.000 0.264 199 G C 0.042 174.992 174.900 0.082 0.000 1.060 199 G CA 0.259 45.412 45.100 0.088 0.000 0.833 199 G HN 0.127 nan 8.290 nan 0.000 0.498 200 L N 0.000 121.275 121.223 0.087 0.000 2.949 200 L HA 0.000 4.341 4.340 0.002 0.000 0.249 200 L CA 0.000 54.896 54.840 0.094 0.000 0.813 200 L CB 0.000 42.125 42.059 0.110 0.000 0.961 200 L HN 0.000 nan 8.230 nan 0.000 0.502