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 2a4x_1_A DATA FIRST_RESID 2 DATA SEQUENCE SARISLFAVV VEDMAKSLEF YRKLGVEIPA EADSAPHTEA VLDGGIRLAW DATA SEQUENCE DTVETVRSYD PEWQAPTGGH RFAIAFEFPD TASVDKKYAE LVDAGYEGHL DATA SEQUENCE KPWNAVWGQR YAIVKDPDGN VVDLFAPLPL E 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.585 174.600 -0.026 0.000 1.055 2 S CA 0.000 58.188 58.200 -0.020 0.000 1.107 2 S CB 0.000 63.190 63.200 -0.017 0.000 0.593 3 A N 3.227 126.029 122.820 -0.030 0.000 2.366 3 A HA 0.814 5.137 4.320 0.005 0.000 0.249 3 A C 0.306 177.865 177.584 -0.042 0.000 1.084 3 A CA -0.149 51.864 52.037 -0.039 0.000 0.794 3 A CB 0.265 19.238 19.000 -0.045 0.000 1.034 3 A HN 1.088 nan 8.150 nan 0.000 0.491 4 R N 0.766 121.234 120.500 -0.054 0.000 2.651 4 R HA 0.598 4.941 4.340 0.005 0.000 0.278 4 R C -1.670 174.576 176.300 -0.090 0.000 1.010 4 R CA -0.731 55.335 56.100 -0.056 0.000 0.896 4 R CB 0.850 31.125 30.300 -0.042 0.000 1.211 4 R HN 0.494 nan 8.270 nan 0.000 0.456 5 I N 3.111 123.616 120.570 -0.108 0.000 2.581 5 I HA -0.041 4.132 4.170 0.005 0.000 0.285 5 I C 0.979 176.980 176.117 -0.194 0.000 1.129 5 I CA 0.332 61.509 61.300 -0.204 0.000 1.397 5 I CB 1.546 39.398 38.000 -0.246 0.000 1.399 5 I HN 0.893 nan 8.210 nan 0.000 0.537 6 S N 7.121 122.688 115.700 -0.222 0.000 2.527 6 S HA 0.240 4.713 4.470 0.005 0.000 0.227 6 S C -0.007 174.484 174.600 -0.182 0.000 1.059 6 S CA -0.035 58.071 58.200 -0.156 0.000 0.919 6 S CB 0.253 63.384 63.200 -0.115 0.000 0.805 6 S HN 0.506 nan 8.310 nan 0.000 0.500 7 L N -1.125 119.912 121.223 -0.310 0.000 2.622 7 L HA 0.755 5.098 4.340 0.005 0.000 0.258 7 L C -2.049 174.533 176.870 -0.481 0.000 0.996 7 L CA -1.151 53.525 54.840 -0.274 0.000 0.858 7 L CB 0.836 42.816 42.059 -0.131 0.000 1.449 7 L HN -0.020 nan 8.230 nan 0.000 0.411 8 F N 1.434 121.294 119.950 -0.150 0.000 2.532 8 F HA 0.946 5.476 4.527 0.005 0.000 0.321 8 F C 0.423 176.069 175.800 -0.258 0.000 1.089 8 F CA 0.021 57.910 58.000 -0.184 0.000 0.926 8 F CB 2.325 41.216 39.000 -0.182 0.000 1.168 8 F HN 0.928 nan 8.300 nan 0.000 0.459 9 A N 1.788 124.553 122.820 -0.091 0.000 2.435 9 A HA 0.894 5.217 4.320 0.005 0.000 0.304 9 A C -1.351 176.096 177.584 -0.229 0.000 1.064 9 A CA -0.803 51.117 52.037 -0.195 0.000 0.727 9 A CB 1.661 20.598 19.000 -0.105 0.000 1.284 9 A HN 0.900 nan 8.150 nan 0.000 0.415 10 V N -0.317 119.433 119.914 -0.273 0.000 2.680 10 V HA 0.817 4.940 4.120 0.005 0.000 0.309 10 V C -0.447 175.617 176.094 -0.050 0.000 1.052 10 V CA -0.821 61.384 62.300 -0.159 0.000 0.908 10 V CB 1.277 33.038 31.823 -0.104 0.000 1.001 10 V HN 0.697 nan 8.190 nan 0.000 0.431 11 V N 5.008 124.920 119.914 -0.003 0.000 2.432 11 V HA 0.590 4.714 4.120 0.005 0.000 0.275 11 V C 0.335 176.465 176.094 0.060 0.000 1.043 11 V CA -0.052 62.221 62.300 -0.045 0.000 0.925 11 V CB 1.220 32.939 31.823 -0.174 0.000 0.985 11 V HN 1.086 nan 8.190 nan 0.000 0.466 12 V N 2.015 121.963 119.914 0.057 0.000 2.680 12 V HA 0.564 4.687 4.120 0.005 0.000 0.309 12 V C 0.821 176.951 176.094 0.061 0.000 1.052 12 V CA -0.460 61.908 62.300 0.114 0.000 0.908 12 V CB 1.884 33.818 31.823 0.185 0.000 1.001 12 V HN 0.878 nan 8.190 nan 0.000 0.431 13 E N 2.112 122.364 120.200 0.087 0.000 2.112 13 E HA -0.097 4.257 4.350 0.005 0.000 0.190 13 E C 0.051 176.684 176.600 0.055 0.000 0.979 13 E CA 1.085 57.529 56.400 0.073 0.000 0.814 13 E CB 0.366 30.122 29.700 0.094 0.000 0.762 13 E HN 0.891 nan 8.360 nan 0.000 0.460 14 D N -0.030 120.407 120.400 0.062 0.000 2.542 14 D HA 0.071 4.714 4.640 0.005 0.000 0.252 14 D C 0.531 176.856 176.300 0.042 0.000 1.222 14 D CA -0.354 53.674 54.000 0.046 0.000 0.895 14 D CB 1.616 42.444 40.800 0.047 0.000 1.207 14 D HN 0.042 nan 8.370 nan 0.000 0.558 15 M N 4.486 124.098 119.600 0.019 0.000 2.067 15 M HA -0.074 4.409 4.480 0.005 0.000 0.260 15 M C 1.800 178.068 176.300 -0.054 0.000 1.069 15 M CA 2.232 57.522 55.300 -0.018 0.000 1.117 15 M CB -0.416 32.169 32.600 -0.025 0.000 1.334 15 M HN 0.468 nan 8.290 nan 0.000 0.407 16 A N -0.149 122.654 122.820 -0.030 0.000 1.883 16 A HA -0.238 4.085 4.320 0.005 0.000 0.217 16 A C 2.198 179.784 177.584 0.003 0.000 1.186 16 A CA 2.273 54.293 52.037 -0.028 0.000 0.624 16 A CB -0.781 18.213 19.000 -0.010 0.000 0.822 16 A HN 0.622 nan 8.150 nan 0.000 0.444 17 K N -0.635 119.787 120.400 0.036 0.000 2.057 17 K HA -0.111 4.212 4.320 0.005 0.000 0.207 17 K C 2.517 179.186 176.600 0.115 0.000 1.049 17 K CA 1.427 57.766 56.287 0.086 0.000 0.931 17 K CB -0.231 32.321 32.500 0.088 0.000 0.714 17 K HN 0.460 nan 8.250 nan 0.000 0.440 18 S N 0.941 116.699 115.700 0.096 0.000 2.355 18 S HA -0.065 4.408 4.470 0.005 0.000 0.222 18 S C 1.914 176.624 174.600 0.183 0.000 1.031 18 S CA 0.877 59.186 58.200 0.181 0.000 0.993 18 S CB -0.219 63.116 63.200 0.225 0.000 0.859 18 S HN 0.191 nan 8.310 nan 0.000 0.453 19 L N 1.023 122.189 121.223 -0.095 0.000 2.042 19 L HA -0.097 4.247 4.340 0.005 0.000 0.210 19 L C 2.849 179.705 176.870 -0.024 0.000 1.076 19 L CA 1.653 56.355 54.840 -0.231 0.000 0.749 19 L CB -0.674 41.176 42.059 -0.348 0.000 0.893 19 L HN 0.333 nan 8.230 nan 0.000 0.432 20 E N 0.239 120.457 120.200 0.031 0.000 2.110 20 E HA -0.246 4.107 4.350 0.005 0.000 0.193 20 E C 1.904 178.544 176.600 0.066 0.000 0.988 20 E CA 1.214 57.650 56.400 0.059 0.000 0.804 20 E CB -0.313 29.446 29.700 0.098 0.000 0.745 20 E HN 0.397 nan 8.360 nan 0.000 0.458 21 F N -0.415 119.467 119.950 -0.114 0.000 2.102 21 F HA -0.233 4.297 4.527 0.005 0.000 0.298 21 F C 1.717 177.262 175.800 -0.425 0.000 1.105 21 F CA 1.564 59.295 58.000 -0.448 0.000 1.239 21 F CB -0.471 38.099 39.000 -0.717 0.000 0.991 21 F HN 0.053 nan 8.300 nan 0.000 0.474 22 Y N 0.352 120.688 120.300 0.060 0.000 2.352 22 Y HA -0.062 4.491 4.550 0.005 0.000 0.292 22 Y C 2.542 178.398 175.900 -0.074 0.000 1.136 22 Y CA 1.296 59.415 58.100 0.032 0.000 1.227 22 Y CB -0.554 38.140 38.460 0.391 0.000 0.991 22 Y HN -0.017 nan 8.280 nan 0.000 0.545 23 R N 0.006 120.519 120.500 0.022 0.000 2.115 23 R HA -0.142 4.201 4.340 0.005 0.000 0.230 23 R C 1.985 178.232 176.300 -0.089 0.000 1.111 23 R CA 1.181 57.273 56.100 -0.013 0.000 0.976 23 R CB -0.145 30.141 30.300 -0.022 0.000 0.870 23 R HN 0.193 nan 8.270 nan 0.000 0.445 24 K N 0.305 120.590 120.400 -0.191 0.000 2.362 24 K HA -0.013 4.310 4.320 0.005 0.000 0.200 24 K C 1.150 177.562 176.600 -0.314 0.000 1.046 24 K CA 0.708 56.851 56.287 -0.239 0.000 0.952 24 K CB 0.233 32.555 32.500 -0.296 0.000 0.753 24 K HN 0.105 nan 8.250 nan 0.000 0.466 25 L N -0.785 120.194 121.223 -0.406 0.000 2.741 25 L HA 0.197 4.540 4.340 0.005 0.000 0.237 25 L C 0.756 177.511 176.870 -0.191 0.000 1.178 25 L CA 0.122 54.685 54.840 -0.462 0.000 0.973 25 L CB 0.669 42.117 42.059 -1.019 0.000 1.255 25 L HN 0.411 nan 8.230 nan 0.000 0.498 26 G N -0.407 108.343 108.800 -0.084 0.000 2.175 26 G HA2 -0.249 3.714 3.960 0.005 0.000 0.244 26 G HA3 -0.249 3.714 3.960 0.005 0.000 0.244 26 G C 0.275 175.216 174.900 0.068 0.000 0.982 26 G CA 0.031 45.125 45.100 -0.011 0.000 0.641 26 G HN 0.083 nan 8.290 nan 0.000 0.527 27 V N 1.761 121.762 119.914 0.146 0.000 2.470 27 V HA 0.332 4.456 4.120 0.005 0.000 0.276 27 V C 0.614 176.783 176.094 0.125 0.000 1.040 27 V CA -0.490 61.932 62.300 0.204 0.000 1.008 27 V CB 1.516 33.567 31.823 0.380 0.000 0.990 27 V HN 0.267 nan 8.190 nan 0.000 0.477 28 E N 5.464 125.724 120.200 0.100 0.000 2.104 28 E HA 0.354 4.707 4.350 0.005 0.000 0.278 28 E C -0.554 176.079 176.600 0.055 0.000 1.127 28 E CA 0.263 56.699 56.400 0.060 0.000 0.897 28 E CB 0.507 30.236 29.700 0.048 0.000 1.043 28 E HN 0.539 nan 8.360 nan 0.000 0.410 29 I N 5.485 126.063 120.570 0.014 0.000 2.512 29 I HA 0.237 4.410 4.170 0.005 0.000 0.287 29 I C -2.174 173.918 176.117 -0.042 0.000 1.069 29 I CA -2.244 59.036 61.300 -0.033 0.000 1.056 29 I CB 2.212 40.130 38.000 -0.137 0.000 1.229 29 I HN 0.143 nan 8.210 nan 0.000 0.429 30 P HA 0.078 nan 4.420 nan 0.000 0.269 30 P C 0.574 177.849 177.300 -0.042 0.000 1.209 30 P CA -0.169 62.915 63.100 -0.027 0.000 0.776 30 P CB 1.124 32.815 31.700 -0.014 0.000 0.876 31 A N 2.596 125.397 122.820 -0.031 0.000 1.972 31 A HA -0.195 4.128 4.320 0.005 0.000 0.219 31 A C 1.907 179.472 177.584 -0.032 0.000 1.169 31 A CA 1.513 53.531 52.037 -0.033 0.000 0.635 31 A CB -0.988 18.000 19.000 -0.021 0.000 0.810 31 A HN 0.530 nan 8.150 nan 0.000 0.446 32 E N 0.122 120.308 120.200 -0.024 0.000 2.267 32 E HA -0.061 4.292 4.350 0.005 0.000 0.197 32 E C 1.952 178.538 176.600 -0.023 0.000 0.998 32 E CA 1.047 57.437 56.400 -0.017 0.000 0.830 32 E CB -0.444 29.251 29.700 -0.008 0.000 0.751 32 E HN 0.614 nan 8.360 nan 0.000 0.491 33 A N 0.795 123.590 122.820 -0.041 0.000 2.172 33 A HA -0.150 4.173 4.320 0.005 0.000 0.216 33 A C 1.225 178.768 177.584 -0.069 0.000 1.154 33 A CA 1.168 53.171 52.037 -0.056 0.000 0.701 33 A CB -0.202 18.741 19.000 -0.096 0.000 0.789 33 A HN 0.058 nan 8.150 nan 0.000 0.465 34 D N 0.101 120.464 120.400 -0.061 0.000 2.218 34 D HA -0.061 4.583 4.640 0.005 0.000 0.204 34 D C 1.603 177.885 176.300 -0.030 0.000 0.976 34 D CA 1.510 55.477 54.000 -0.054 0.000 0.853 34 D CB -0.097 40.679 40.800 -0.039 0.000 0.939 34 D HN 0.400 nan 8.370 nan 0.000 0.481 35 S N -0.355 115.334 115.700 -0.018 0.000 2.605 35 S HA 0.346 4.819 4.470 0.005 0.000 0.217 35 S C 0.706 175.309 174.600 0.005 0.000 0.958 35 S CA -0.335 57.862 58.200 -0.005 0.000 0.919 35 S CB 0.555 63.754 63.200 -0.001 0.000 0.780 35 S HN 0.265 nan 8.310 nan 0.000 0.507 36 A N 2.911 125.733 122.820 0.004 0.000 2.304 36 A HA 0.595 4.918 4.320 0.005 0.000 0.301 36 A C -1.446 176.162 177.584 0.040 0.000 1.132 36 A CA -1.615 50.439 52.037 0.027 0.000 0.819 36 A CB 0.621 19.640 19.000 0.032 0.000 1.094 36 A HN 0.113 nan 8.150 nan 0.000 0.492 37 P HA 0.011 nan 4.420 nan 0.000 0.235 37 P C -0.111 177.275 177.300 0.143 0.000 1.177 37 P CA 1.190 64.335 63.100 0.076 0.000 0.785 37 P CB 0.028 31.766 31.700 0.064 0.000 0.885 38 H N -1.435 117.666 119.070 0.051 0.000 2.947 38 H HA 0.528 5.087 4.556 0.005 0.000 0.354 38 H C -1.374 174.017 175.328 0.106 0.000 1.085 38 H CA -0.252 55.847 56.048 0.085 0.000 1.253 38 H CB 1.324 31.128 29.762 0.072 0.000 1.757 38 H HN -0.353 nan 8.280 nan 0.000 0.523 39 T N 4.337 118.695 114.554 -0.327 0.000 2.900 39 T HA 0.392 4.745 4.350 0.005 0.000 0.295 39 T C -0.944 173.709 174.700 -0.079 0.000 1.044 39 T CA -0.828 61.198 62.100 -0.124 0.000 0.995 39 T CB 1.702 70.554 68.868 -0.028 0.000 1.072 39 T HN 0.642 nan 8.240 nan 0.000 0.473 40 E N 0.631 120.863 120.200 0.054 0.000 2.272 40 E HA 0.680 5.033 4.350 0.005 0.000 0.269 40 E C -1.197 175.528 176.600 0.209 0.000 0.877 40 E CA -0.946 55.525 56.400 0.118 0.000 0.755 40 E CB 2.246 31.997 29.700 0.086 0.000 1.192 40 E HN 0.693 nan 8.360 nan 0.000 0.422 41 A N 2.103 125.070 122.820 0.244 0.000 2.371 41 A HA 0.581 4.904 4.320 0.005 0.000 0.311 41 A C -0.832 176.817 177.584 0.107 0.000 1.068 41 A CA -0.640 51.523 52.037 0.210 0.000 0.744 41 A CB 1.262 20.472 19.000 0.349 0.000 1.239 41 A HN 0.362 nan 8.150 nan 0.000 0.435 42 V N 3.945 123.907 119.914 0.081 0.000 2.385 42 V HA 0.253 4.376 4.120 0.005 0.000 0.269 42 V C 0.210 176.331 176.094 0.045 0.000 1.043 42 V CA -0.071 62.259 62.300 0.051 0.000 0.906 42 V CB 0.532 32.379 31.823 0.040 0.000 0.995 42 V HN 0.736 nan 8.190 nan 0.000 0.467 43 L N 2.752 123.994 121.223 0.033 0.000 2.421 43 L HA 0.421 4.764 4.340 0.005 0.000 0.263 43 L C 0.460 177.339 176.870 0.015 0.000 1.122 43 L CA -0.713 54.139 54.840 0.021 0.000 0.804 43 L CB 0.511 42.572 42.059 0.004 0.000 1.150 43 L HN 0.503 nan 8.230 nan 0.000 0.457 44 D N 0.699 121.103 120.400 0.007 0.000 2.520 44 D HA 0.289 4.932 4.640 0.005 0.000 0.243 44 D C 0.837 177.142 176.300 0.008 0.000 1.160 44 D CA 1.790 55.793 54.000 0.005 0.000 0.877 44 D CB 0.602 41.401 40.800 -0.003 0.000 1.150 44 D HN 0.717 nan 8.370 nan 0.000 0.494 45 G N 2.028 110.834 108.800 0.010 0.000 2.253 45 G HA2 -0.096 3.867 3.960 0.005 0.000 0.209 45 G HA3 -0.096 3.867 3.960 0.005 0.000 0.209 45 G C 1.030 175.938 174.900 0.012 0.000 0.997 45 G CA 0.288 45.395 45.100 0.011 0.000 0.640 45 G HN 1.495 nan 8.290 nan 0.000 0.496 46 G N -0.365 108.443 108.800 0.014 0.000 2.352 46 G HA2 -0.150 3.813 3.960 0.005 0.000 0.204 46 G HA3 -0.150 3.813 3.960 0.005 0.000 0.204 46 G C 0.519 175.427 174.900 0.012 0.000 1.004 46 G CA 0.134 45.241 45.100 0.011 0.000 0.648 46 G HN 1.198 nan 8.290 nan 0.000 0.491 47 I N 1.943 122.526 120.570 0.023 0.000 2.752 47 I HA 0.266 4.439 4.170 0.005 0.000 0.287 47 I C 1.086 177.224 176.117 0.035 0.000 1.188 47 I CA 0.224 61.544 61.300 0.033 0.000 1.427 47 I CB 0.527 38.587 38.000 0.099 0.000 1.365 47 I HN 0.140 nan 8.210 nan 0.000 0.585 48 R N 4.386 124.896 120.500 0.017 0.000 2.668 48 R HA 0.620 4.964 4.340 0.005 0.000 0.279 48 R C -1.186 175.100 176.300 -0.022 0.000 0.976 48 R CA -0.969 55.133 56.100 0.004 0.000 0.978 48 R CB 1.734 32.032 30.300 -0.003 0.000 1.133 48 R HN 0.326 nan 8.270 nan 0.000 0.484 49 L N 1.513 122.669 121.223 -0.112 0.000 2.313 49 L HA 0.720 5.063 4.340 0.005 0.000 0.283 49 L C -1.147 175.393 176.870 -0.550 0.000 1.013 49 L CA -0.201 54.434 54.840 -0.342 0.000 0.816 49 L CB 1.582 43.367 42.059 -0.456 0.000 1.236 49 L HN 0.786 nan 8.230 nan 0.000 0.419 50 A N 4.694 127.151 122.820 -0.605 0.000 2.384 50 A HA 0.853 5.176 4.320 0.005 0.000 0.312 50 A C -1.725 175.496 177.584 -0.606 0.000 1.113 50 A CA -0.619 51.139 52.037 -0.465 0.000 0.779 50 A CB 1.214 20.112 19.000 -0.170 0.000 1.307 50 A HN 0.727 nan 8.150 nan 0.000 0.436 51 W N 1.008 122.175 121.300 -0.222 0.000 2.739 51 W HA 0.431 5.094 4.660 0.005 0.000 0.331 51 W C -1.445 174.997 176.519 -0.128 0.000 1.049 51 W CA -0.501 56.757 57.345 -0.145 0.000 1.234 51 W CB 2.189 31.578 29.460 -0.119 0.000 1.404 51 W HN 0.633 nan 8.180 nan 0.000 0.477 52 D N 1.692 122.173 120.400 0.135 0.000 2.649 52 D HA 0.186 4.829 4.640 0.005 0.000 0.249 52 D C 0.309 176.615 176.300 0.009 0.000 1.112 52 D CA -0.114 53.949 54.000 0.104 0.000 0.850 52 D CB 2.783 43.639 40.800 0.093 0.000 1.399 52 D HN 0.164 nan 8.370 nan 0.000 0.503 53 T N -1.770 112.784 114.554 -0.000 0.000 2.813 53 T HA 0.123 4.477 4.350 0.005 0.000 0.297 53 T C 1.652 176.247 174.700 -0.175 0.000 1.036 53 T CA -0.649 61.420 62.100 -0.052 0.000 1.044 53 T CB 0.920 69.775 68.868 -0.022 0.000 0.993 53 T HN 0.061 nan 8.240 nan 0.000 0.535 54 V N 1.609 121.397 119.914 -0.209 0.000 2.332 54 V HA -0.145 3.978 4.120 0.005 0.000 0.248 54 V C 2.865 178.801 176.094 -0.263 0.000 1.055 54 V CA 1.945 64.028 62.300 -0.360 0.000 1.038 54 V CB -0.856 30.861 31.823 -0.177 0.000 0.651 54 V HN 0.852 nan 8.190 nan 0.000 0.450 55 E N -0.100 120.017 120.200 -0.138 0.000 2.077 55 E HA -0.174 4.179 4.350 0.005 0.000 0.193 55 E C 2.311 178.820 176.600 -0.151 0.000 0.989 55 E CA 1.798 58.135 56.400 -0.104 0.000 0.800 55 E CB -0.748 28.922 29.700 -0.050 0.000 0.746 55 E HN 0.587 nan 8.360 nan 0.000 0.452 56 T N 1.419 115.883 114.554 -0.151 0.000 2.746 56 T HA -0.096 4.258 4.350 0.005 0.000 0.267 56 T C 2.174 176.637 174.700 -0.394 0.000 1.039 56 T CA 1.267 63.275 62.100 -0.154 0.000 1.142 56 T CB -0.244 68.599 68.868 -0.041 0.000 0.866 56 T HN -0.033 nan 8.240 nan 0.000 0.444 57 V N 1.595 121.219 119.914 -0.483 0.000 2.295 57 V HA -0.165 3.959 4.120 0.005 0.000 0.246 57 V C 2.585 178.236 176.094 -0.739 0.000 1.049 57 V CA 1.594 63.441 62.300 -0.754 0.000 1.024 57 V CB -0.522 30.842 31.823 -0.765 0.000 0.648 57 V HN 0.387 nan 8.190 nan 0.000 0.447 58 R N 0.617 120.869 120.500 -0.414 0.000 2.241 58 R HA -0.113 4.230 4.340 0.005 0.000 0.224 58 R C 2.536 178.712 176.300 -0.207 0.000 1.101 58 R CA 1.370 57.343 56.100 -0.212 0.000 0.995 58 R CB -0.508 29.748 30.300 -0.073 0.000 0.870 58 R HN 0.744 nan 8.270 nan 0.000 0.463 59 S N 0.616 116.147 115.700 -0.281 0.000 2.382 59 S HA -0.192 4.281 4.470 0.005 0.000 0.228 59 S C 1.688 176.263 174.600 -0.042 0.000 1.027 59 S CA 1.250 59.372 58.200 -0.130 0.000 0.991 59 S CB -0.319 62.841 63.200 -0.067 0.000 0.823 59 S HN 0.612 nan 8.310 nan 0.000 0.469 60 Y N -1.149 119.143 120.300 -0.013 0.000 2.453 60 Y HA 0.594 5.147 4.550 0.005 0.000 0.247 60 Y C 0.270 176.176 175.900 0.011 0.000 1.124 60 Y CA -0.715 57.380 58.100 -0.007 0.000 1.243 60 Y CB 0.058 38.505 38.460 -0.021 0.000 1.213 60 Y HN 0.166 nan 8.280 nan 0.000 0.523 61 D N 2.509 122.858 120.400 -0.085 0.000 2.513 61 D HA 0.262 4.905 4.640 0.005 0.000 0.295 61 D C -2.004 174.315 176.300 0.032 0.000 1.202 61 D CA -2.373 51.648 54.000 0.034 0.000 0.849 61 D CB 1.133 41.963 40.800 0.049 0.000 1.116 61 D HN -0.007 nan 8.370 nan 0.000 0.502 62 P HA -0.144 nan 4.420 nan 0.000 0.217 62 P C 0.661 178.012 177.300 0.084 0.000 1.148 62 P CA 1.028 64.157 63.100 0.048 0.000 0.828 62 P CB 0.547 32.270 31.700 0.038 0.000 0.783 63 E N -1.826 118.431 120.200 0.095 0.000 2.465 63 E HA -0.032 4.321 4.350 0.005 0.000 0.191 63 E C 0.371 177.032 176.600 0.103 0.000 1.053 63 E CA -0.436 56.012 56.400 0.079 0.000 0.869 63 E CB -0.484 29.243 29.700 0.046 0.000 0.977 63 E HN 0.373 nan 8.360 nan 0.000 0.483 64 W N 2.867 124.155 121.300 -0.021 0.000 2.295 64 W HA -0.060 4.603 4.660 0.005 0.000 0.335 64 W C -0.017 176.496 176.519 -0.010 0.000 1.351 64 W CA 0.751 58.085 57.345 -0.018 0.000 1.273 64 W CB 0.527 29.964 29.460 -0.038 0.000 1.214 64 W HN -0.151 nan 8.180 nan 0.000 0.563 65 Q N 4.877 124.131 119.800 -0.910 0.000 2.331 65 Q HA 0.430 4.773 4.340 0.005 0.000 0.272 65 Q C -0.503 174.649 176.000 -1.412 0.000 1.062 65 Q CA -0.798 54.494 55.803 -0.851 0.000 0.806 65 Q CB 1.754 30.262 28.738 -0.384 0.000 1.312 65 Q HN 0.635 nan 8.270 nan 0.000 0.431 66 A N 4.200 126.364 122.820 -1.093 0.000 2.546 66 A HA 0.350 4.673 4.320 0.005 0.000 0.243 66 A C -1.676 175.688 177.584 -0.366 0.000 1.063 66 A CA -0.422 51.234 52.037 -0.634 0.000 0.757 66 A CB -0.641 18.288 19.000 -0.117 0.000 0.991 66 A HN 0.379 nan 8.150 nan 0.000 0.503 67 P HA 0.372 nan 4.420 nan 0.000 0.274 67 P C -0.254 177.015 177.300 -0.051 0.000 1.237 67 P CA -0.054 62.970 63.100 -0.127 0.000 0.793 67 P CB 0.972 32.641 31.700 -0.052 0.000 0.977 68 T N -2.378 112.152 114.554 -0.040 0.000 2.908 68 T HA 0.733 5.086 4.350 0.005 0.000 0.290 68 T C 0.232 174.933 174.700 0.001 0.000 1.034 68 T CA -0.026 62.067 62.100 -0.013 0.000 1.010 68 T CB 1.509 70.365 68.868 -0.020 0.000 1.068 68 T HN 0.877 nan 8.240 nan 0.000 0.481 69 G N 0.306 109.116 108.800 0.016 0.000 2.466 69 G HA2 0.371 4.334 3.960 0.005 0.000 0.316 69 G HA3 0.371 4.334 3.960 0.005 0.000 0.316 69 G C 0.060 174.981 174.900 0.036 0.000 1.270 69 G CA -0.282 44.829 45.100 0.019 0.000 0.982 69 G HN 1.411 nan 8.290 nan 0.000 0.506 70 G N 0.155 108.970 108.800 0.023 0.000 2.554 70 G HA2 0.540 4.503 3.960 0.005 0.000 0.238 70 G HA3 0.540 4.503 3.960 0.005 0.000 0.238 70 G C 0.636 175.552 174.900 0.026 0.000 1.259 70 G CA 0.602 45.715 45.100 0.022 0.000 0.843 70 G HN 1.511 nan 8.290 nan 0.000 0.582 71 H N 0.501 119.580 119.070 0.015 0.000 2.897 71 H HA 0.168 4.727 4.556 0.005 0.000 0.347 71 H C 0.612 175.984 175.328 0.074 0.000 1.068 71 H CA -0.039 56.023 56.048 0.023 0.000 1.426 71 H CB 1.187 30.902 29.762 -0.077 0.000 1.410 71 H HN 0.543 nan 8.280 nan 0.000 0.597 72 R N 1.856 122.478 120.500 0.205 0.000 2.254 72 R HA 0.105 4.448 4.340 0.005 0.000 0.195 72 R C -0.291 176.203 176.300 0.324 0.000 0.957 72 R CA 0.408 56.622 56.100 0.189 0.000 1.024 72 R CB 0.268 30.707 30.300 0.232 0.000 0.952 72 R HN 0.582 nan 8.270 nan 0.000 0.484 73 F N -2.070 117.984 119.950 0.172 0.000 2.831 73 F HA 0.760 5.290 4.527 0.005 0.000 0.318 73 F C -1.973 173.977 175.800 0.251 0.000 1.174 73 F CA -1.943 56.163 58.000 0.175 0.000 0.918 73 F CB 0.904 39.969 39.000 0.109 0.000 1.364 73 F HN -0.219 nan 8.300 nan 0.000 0.475 74 A N 1.032 123.787 122.820 -0.109 0.000 2.574 74 A HA 0.778 5.102 4.320 0.005 0.000 0.297 74 A C -1.915 175.688 177.584 0.033 0.000 1.062 74 A CA -0.695 51.215 52.037 -0.210 0.000 0.686 74 A CB 1.359 20.344 19.000 -0.024 0.000 1.285 74 A HN 0.828 nan 8.150 nan 0.000 0.403 75 I N 1.596 122.210 120.570 0.073 0.000 2.362 75 I HA 0.564 4.737 4.170 0.005 0.000 0.289 75 I C 0.446 176.681 176.117 0.196 0.000 0.994 75 I CA -0.449 60.932 61.300 0.136 0.000 1.158 75 I CB 1.875 40.032 38.000 0.261 0.000 1.315 75 I HN 0.756 nan 8.210 nan 0.000 0.451 76 A N 6.971 129.856 122.820 0.109 0.000 2.288 76 A HA 0.768 5.091 4.320 0.005 0.000 0.320 76 A C -1.044 176.638 177.584 0.164 0.000 1.217 76 A CA -0.270 51.934 52.037 0.277 0.000 0.840 76 A CB 0.320 19.526 19.000 0.343 0.000 1.179 76 A HN 0.516 nan 8.150 nan 0.000 0.504 77 F N 0.847 120.891 119.950 0.157 0.000 2.421 77 F HA 0.454 4.984 4.527 0.005 0.000 0.337 77 F C 0.660 176.204 175.800 -0.426 0.000 1.105 77 F CA -0.328 57.619 58.000 -0.089 0.000 1.049 77 F CB 1.793 40.728 39.000 -0.107 0.000 1.139 77 F HN 0.701 nan 8.300 nan 0.000 0.479 78 E N 2.877 122.749 120.200 -0.548 0.000 2.191 78 E HA 0.523 4.876 4.350 0.005 0.000 0.278 78 E C -1.618 174.600 176.600 -0.637 0.000 0.972 78 E CA -0.392 55.441 56.400 -0.946 0.000 0.804 78 E CB 0.902 30.176 29.700 -0.709 0.000 1.110 78 E HN 0.396 nan 8.360 nan 0.000 0.394 79 F N 3.473 123.184 119.950 -0.399 0.000 2.579 79 F HA 0.367 4.897 4.527 0.004 0.000 0.324 79 F C -1.387 174.331 175.800 -0.136 0.000 1.058 79 F CA -2.049 55.835 58.000 -0.192 0.000 0.944 79 F CB 1.487 40.395 39.000 -0.152 0.000 1.245 79 F HN 0.424 nan 8.300 nan 0.000 0.477 80 P HA -0.016 nan 4.420 nan 0.000 0.219 80 P C -0.715 176.620 177.300 0.059 0.000 1.150 80 P CA 1.345 64.476 63.100 0.051 0.000 0.814 80 P CB 0.149 31.870 31.700 0.036 0.000 0.787 81 D N -4.048 116.394 120.400 0.071 0.000 2.677 81 D HA 0.145 4.788 4.640 0.005 0.000 0.298 81 D C 0.617 176.918 176.300 0.002 0.000 1.250 81 D CA -0.660 53.361 54.000 0.035 0.000 0.888 81 D CB -0.330 40.482 40.800 0.021 0.000 1.397 81 D HN -0.406 nan 8.370 nan 0.000 0.461 82 T N -0.436 114.105 114.554 -0.020 0.000 2.684 82 T HA -0.089 4.264 4.350 0.005 0.000 0.267 82 T C 1.904 176.558 174.700 -0.078 0.000 1.036 82 T CA 2.268 64.333 62.100 -0.058 0.000 1.148 82 T CB -0.603 68.236 68.868 -0.049 0.000 0.863 82 T HN 0.579 nan 8.240 nan 0.000 0.436 83 A N 1.944 124.736 122.820 -0.047 0.000 1.892 83 A HA -0.173 4.151 4.320 0.005 0.000 0.218 83 A C 2.580 180.124 177.584 -0.066 0.000 1.188 83 A CA 2.496 54.506 52.037 -0.046 0.000 0.631 83 A CB -0.979 18.009 19.000 -0.021 0.000 0.822 83 A HN 0.639 nan 8.150 nan 0.000 0.447 84 S N -0.674 114.995 115.700 -0.051 0.000 2.402 84 S HA -0.077 4.396 4.470 0.005 0.000 0.229 84 S C 1.736 176.143 174.600 -0.321 0.000 1.021 84 S CA 1.223 59.394 58.200 -0.047 0.000 0.974 84 S CB -0.806 62.477 63.200 0.137 0.000 0.800 84 S HN 0.245 nan 8.310 nan 0.000 0.484 85 V N 2.972 122.610 119.914 -0.461 0.000 2.244 85 V HA -0.169 3.954 4.120 0.005 0.000 0.244 85 V C 2.416 178.255 176.094 -0.425 0.000 1.042 85 V CA 2.324 64.162 62.300 -0.770 0.000 1.006 85 V CB -0.993 30.544 31.823 -0.476 0.000 0.641 85 V HN 0.381 nan 8.190 nan 0.000 0.446 86 D N -0.185 120.074 120.400 -0.233 0.000 2.123 86 D HA -0.199 4.445 4.640 0.005 0.000 0.196 86 D C 2.139 178.407 176.300 -0.054 0.000 0.992 86 D CA 1.476 55.405 54.000 -0.118 0.000 0.833 86 D CB -0.262 40.484 40.800 -0.089 0.000 0.954 86 D HN 0.389 nan 8.370 nan 0.000 0.455 87 K N 0.356 120.707 120.400 -0.083 0.000 2.057 87 K HA -0.196 4.128 4.320 0.005 0.000 0.207 87 K C 1.919 178.490 176.600 -0.048 0.000 1.049 87 K CA 1.175 57.435 56.287 -0.045 0.000 0.931 87 K CB 0.098 32.574 32.500 -0.039 0.000 0.714 87 K HN -0.158 nan 8.250 nan 0.000 0.440 88 K N 0.088 120.419 120.400 -0.116 0.000 2.057 88 K HA -0.181 4.142 4.320 0.005 0.000 0.206 88 K C 1.934 178.493 176.600 -0.069 0.000 1.050 88 K CA 1.481 57.705 56.287 -0.106 0.000 0.935 88 K CB -0.672 31.715 32.500 -0.189 0.000 0.715 88 K HN 0.262 nan 8.250 nan 0.000 0.439 89 Y N 0.374 120.568 120.300 -0.177 0.000 2.097 89 Y HA -0.251 4.302 4.550 0.006 0.000 0.282 89 Y C 1.973 177.849 175.900 -0.040 0.000 1.152 89 Y CA 2.404 60.446 58.100 -0.096 0.000 1.136 89 Y CB -0.622 37.785 38.460 -0.087 0.000 0.975 89 Y HN 0.131 nan 8.280 nan 0.000 0.498 90 A N 0.028 122.918 122.820 0.117 0.000 1.933 90 A HA -0.243 4.080 4.320 0.005 0.000 0.218 90 A C 2.251 179.813 177.584 -0.037 0.000 1.175 90 A CA 1.862 53.926 52.037 0.044 0.000 0.628 90 A CB -0.921 18.121 19.000 0.070 0.000 0.814 90 A HN 0.674 nan 8.150 nan 0.000 0.444 91 E N -0.109 120.069 120.200 -0.036 0.000 2.077 91 E HA -0.167 4.186 4.350 0.005 0.000 0.193 91 E C 1.969 178.546 176.600 -0.038 0.000 0.989 91 E CA 1.154 57.531 56.400 -0.038 0.000 0.800 91 E CB -0.186 29.492 29.700 -0.036 0.000 0.746 91 E HN 0.648 nan 8.360 nan 0.000 0.452 92 L N 0.269 121.458 121.223 -0.057 0.000 2.056 92 L HA -0.152 4.191 4.340 0.005 0.000 0.207 92 L C 2.613 179.505 176.870 0.035 0.000 1.078 92 L CA 0.640 55.510 54.840 0.049 0.000 0.749 92 L CB -0.318 41.716 42.059 -0.041 0.000 0.901 92 L HN 0.085 nan 8.230 nan 0.000 0.433 93 V N -0.143 119.684 119.914 -0.144 0.000 2.343 93 V HA -0.288 3.835 4.120 0.005 0.000 0.247 93 V C 1.957 177.990 176.094 -0.102 0.000 1.051 93 V CA 1.865 64.072 62.300 -0.155 0.000 1.036 93 V CB -0.473 31.197 31.823 -0.254 0.000 0.654 93 V HN 0.424 nan 8.190 nan 0.000 0.451 94 D N 0.296 120.646 120.400 -0.084 0.000 2.263 94 D HA -0.056 4.587 4.640 0.005 0.000 0.208 94 D C 1.875 178.115 176.300 -0.100 0.000 0.971 94 D CA 1.315 55.273 54.000 -0.071 0.000 0.867 94 D CB -0.116 40.656 40.800 -0.048 0.000 0.929 94 D HN 0.477 nan 8.370 nan 0.000 0.492 95 A N -0.721 122.022 122.820 -0.127 0.000 2.251 95 A HA 0.467 4.790 4.320 0.005 0.000 0.209 95 A C 1.740 179.061 177.584 -0.439 0.000 1.187 95 A CA 0.912 52.817 52.037 -0.220 0.000 0.823 95 A CB 0.008 18.925 19.000 -0.138 0.000 0.846 95 A HN 0.221 nan 8.150 nan 0.000 0.486 96 G N -2.342 106.256 108.800 -0.336 0.000 2.179 96 G HA2 -0.243 3.720 3.960 0.005 0.000 0.220 96 G HA3 -0.243 3.720 3.960 0.005 0.000 0.220 96 G C -0.052 174.651 174.900 -0.328 0.000 0.990 96 G CA 0.122 45.022 45.100 -0.334 0.000 0.646 96 G HN 0.360 nan 8.290 nan 0.000 0.517 97 Y N 0.903 121.195 120.300 -0.013 0.000 2.300 97 Y HA 0.529 5.082 4.550 0.005 0.000 0.328 97 Y C 0.919 176.799 175.900 -0.034 0.000 1.270 97 Y CA -0.942 57.161 58.100 0.006 0.000 1.352 97 Y CB 0.626 39.149 38.460 0.104 0.000 1.286 97 Y HN 0.245 nan 8.280 nan 0.000 0.536 98 E N 1.040 121.335 120.200 0.157 0.000 2.265 98 E HA 0.263 4.616 4.350 0.005 0.000 0.272 98 E C -0.124 176.518 176.600 0.069 0.000 1.067 98 E CA -0.329 56.122 56.400 0.085 0.000 0.900 98 E CB 0.250 29.999 29.700 0.082 0.000 1.017 98 E HN 0.861 nan 8.360 nan 0.000 0.431 99 G N 3.737 112.549 108.800 0.020 0.000 2.457 99 G HA2 0.026 3.989 3.960 0.005 0.000 0.316 99 G HA3 0.026 3.989 3.960 0.005 0.000 0.316 99 G C 0.178 175.239 174.900 0.268 0.000 1.030 99 G CA -0.314 44.795 45.100 0.015 0.000 1.073 99 G HN 0.762 nan 8.290 nan 0.000 0.430 100 H N 2.956 122.157 119.070 0.218 0.000 2.317 100 H HA 0.214 4.773 4.556 0.005 0.000 0.304 100 H C 0.501 175.948 175.328 0.198 0.000 1.067 100 H CA 1.165 57.318 56.048 0.175 0.000 1.352 100 H CB 0.167 30.009 29.762 0.134 0.000 1.398 100 H HN 0.323 nan 8.280 nan 0.000 0.510 101 L N 2.412 123.779 121.223 0.240 0.000 2.441 101 L HA 0.245 4.588 4.340 0.005 0.000 0.270 101 L C -0.604 176.343 176.870 0.128 0.000 0.973 101 L CA -1.015 53.890 54.840 0.109 0.000 0.842 101 L CB 1.974 44.132 42.059 0.165 0.000 1.239 101 L HN 0.308 nan 8.230 nan 0.000 0.406 102 K N 2.939 123.305 120.400 -0.056 0.000 2.380 102 K HA 0.323 4.646 4.320 0.005 0.000 0.267 102 K C -2.515 173.963 176.600 -0.205 0.000 0.990 102 K CA -1.429 54.585 56.287 -0.455 0.000 0.946 102 K CB -0.057 32.312 32.500 -0.218 0.000 0.937 102 K HN 0.113 nan 8.250 nan 0.000 0.491 103 P HA -0.079 nan 4.420 nan 0.000 0.263 103 P C -1.314 176.049 177.300 0.105 0.000 1.175 103 P CA 0.335 63.353 63.100 -0.138 0.000 0.761 103 P CB 0.033 31.594 31.700 -0.231 0.000 0.794 104 W N 2.325 123.560 121.300 -0.109 0.000 3.042 104 W HA 0.468 5.132 4.660 0.006 0.000 0.342 104 W C -1.492 174.963 176.519 -0.107 0.000 1.240 104 W CA -0.825 56.459 57.345 -0.101 0.000 1.166 104 W CB 0.711 30.113 29.460 -0.095 0.000 1.469 104 W HN 0.024 nan 8.180 nan 0.000 0.579 105 N N 2.359 121.006 118.700 -0.088 0.000 2.500 105 N HA 0.430 5.173 4.740 0.005 0.000 0.236 105 N C -0.183 175.117 175.510 -0.351 0.000 1.022 105 N CA -0.133 52.758 53.050 -0.264 0.000 0.935 105 N CB 1.353 39.775 38.487 -0.110 0.000 1.147 105 N HN 0.703 nan 8.380 nan 0.000 0.512 106 A N 1.458 123.749 122.820 -0.882 0.000 2.462 106 A HA 0.047 4.371 4.320 0.005 0.000 0.243 106 A C 1.559 178.686 177.584 -0.762 0.000 1.076 106 A CA -0.409 50.967 52.037 -1.101 0.000 0.773 106 A CB 0.465 17.952 19.000 -2.522 0.000 1.010 106 A HN 0.488 nan 8.150 nan 0.000 0.493 107 V N 2.300 121.954 119.914 -0.433 0.000 2.688 107 V HA -0.194 3.929 4.120 0.005 0.000 0.256 107 V C 1.498 177.571 176.094 -0.034 0.000 1.084 107 V CA 2.463 64.693 62.300 -0.116 0.000 1.103 107 V CB -0.812 31.054 31.823 0.071 0.000 0.688 107 V HN 1.027 nan 8.190 nan 0.000 0.480 108 W N 0.027 121.300 121.300 -0.044 0.000 3.405 108 W HA 0.574 5.236 4.660 0.003 0.000 0.300 108 W C 1.111 177.598 176.519 -0.053 0.000 1.286 108 W CA -0.044 57.264 57.345 -0.061 0.000 1.762 108 W CB -1.030 28.366 29.460 -0.106 0.000 1.087 108 W HN 0.291 nan 8.180 nan 0.000 0.703 109 G N 1.117 109.810 108.800 -0.180 0.000 2.204 109 G HA2 -0.231 3.732 3.960 0.005 0.000 0.244 109 G HA3 -0.231 3.732 3.960 0.005 0.000 0.244 109 G C -0.252 174.588 174.900 -0.100 0.000 1.062 109 G CA -0.120 44.915 45.100 -0.108 0.000 0.798 109 G HN 0.488 nan 8.290 nan 0.000 0.496 110 Q N -1.572 118.065 119.800 -0.273 0.000 2.379 110 Q HA 0.587 4.930 4.340 0.005 0.000 0.278 110 Q C -0.193 175.677 176.000 -0.217 0.000 1.068 110 Q CA -1.310 54.439 55.803 -0.089 0.000 0.816 110 Q CB 1.876 30.715 28.738 0.169 0.000 1.387 110 Q HN 0.187 nan 8.270 nan 0.000 0.413 111 R N 1.374 121.822 120.500 -0.087 0.000 2.347 111 R HA 0.278 4.621 4.340 0.005 0.000 0.304 111 R C -1.889 174.327 176.300 -0.139 0.000 1.072 111 R CA 0.527 56.523 56.100 -0.173 0.000 0.980 111 R CB 0.093 30.329 30.300 -0.107 0.000 0.986 111 R HN 0.613 nan 8.270 nan 0.000 0.448 112 Y N 2.091 122.022 120.300 -0.614 0.000 2.512 112 Y HA 0.703 5.256 4.550 0.005 0.000 0.348 112 Y C -0.846 174.734 175.900 -0.533 0.000 0.990 112 Y CA -0.307 57.417 58.100 -0.626 0.000 1.033 112 Y CB 2.407 40.208 38.460 -1.098 0.000 1.259 112 Y HN 0.810 nan 8.280 nan 0.000 0.461 113 A N 4.132 126.790 122.820 -0.269 0.000 2.612 113 A HA 0.820 5.143 4.320 0.005 0.000 0.293 113 A C -2.086 175.614 177.584 0.193 0.000 1.075 113 A CA -0.625 51.442 52.037 0.050 0.000 0.680 113 A CB 1.274 20.214 19.000 -0.100 0.000 1.279 113 A HN 0.604 nan 8.150 nan 0.000 0.411 114 I N 1.256 122.068 120.570 0.403 0.000 2.533 114 I HA 0.612 4.785 4.170 0.005 0.000 0.290 114 I C -0.301 176.071 176.117 0.426 0.000 1.056 114 I CA -1.042 60.496 61.300 0.396 0.000 1.057 114 I CB 2.066 40.357 38.000 0.485 0.000 1.240 114 I HN 0.701 nan 8.210 nan 0.000 0.423 115 V N 2.181 122.261 119.914 0.277 0.000 3.164 115 V HA 0.717 4.840 4.120 0.005 0.000 0.313 115 V C -0.944 175.203 176.094 0.088 0.000 1.188 115 V CA -0.853 61.566 62.300 0.198 0.000 1.058 115 V CB 2.352 34.264 31.823 0.147 0.000 1.110 115 V HN 0.574 nan 8.190 nan 0.000 0.453 116 K N 1.585 121.993 120.400 0.014 0.000 2.316 116 K HA 0.476 4.799 4.320 0.005 0.000 0.251 116 K C -1.149 175.220 176.600 -0.385 0.000 0.934 116 K CA -0.382 55.823 56.287 -0.136 0.000 0.802 116 K CB 2.223 34.660 32.500 -0.105 0.000 1.171 116 K HN 1.074 nan 8.250 nan 0.000 0.426 117 D N 1.187 121.209 120.400 -0.630 0.000 2.433 117 D HA 0.162 4.805 4.640 0.005 0.000 0.255 117 D C -1.792 174.140 176.300 -0.613 0.000 1.226 117 D CA -1.747 51.452 54.000 -1.335 0.000 1.015 117 D CB 0.138 40.262 40.800 -1.128 0.000 1.091 117 D HN 0.062 nan 8.370 nan 0.000 0.527 118 P HA -0.082 nan 4.420 nan 0.000 0.220 118 P C 0.223 177.507 177.300 -0.027 0.000 1.144 118 P CA 1.150 64.186 63.100 -0.106 0.000 0.800 118 P CB 0.134 31.838 31.700 0.007 0.000 0.772 119 D N -2.020 118.369 120.400 -0.019 0.000 2.342 119 D HA 0.138 4.781 4.640 0.005 0.000 0.221 119 D C 1.268 177.594 176.300 0.045 0.000 1.101 119 D CA 0.529 54.565 54.000 0.061 0.000 0.837 119 D CB 0.130 41.013 40.800 0.137 0.000 0.938 119 D HN 0.130 nan 8.370 nan 0.000 0.508 120 G N 1.669 110.452 108.800 -0.028 0.000 2.159 120 G HA2 -0.243 3.720 3.960 0.005 0.000 0.256 120 G HA3 -0.243 3.720 3.960 0.005 0.000 0.256 120 G C 0.278 175.135 174.900 -0.072 0.000 0.977 120 G CA -0.383 44.692 45.100 -0.041 0.000 0.652 120 G HN 0.192 nan 8.290 nan 0.000 0.531 121 N N -0.029 118.630 118.700 -0.070 0.000 2.508 121 N HA 0.370 5.113 4.740 0.005 0.000 0.264 121 N C 0.546 175.908 175.510 -0.247 0.000 1.216 121 N CA -0.110 52.856 53.050 -0.140 0.000 0.943 121 N CB 1.559 40.046 38.487 -0.000 0.000 1.113 121 N HN 0.088 nan 8.380 nan 0.000 0.447 122 V N 2.023 121.697 119.914 -0.401 0.000 2.508 122 V HA 0.154 4.277 4.120 0.005 0.000 0.281 122 V C 0.293 176.288 176.094 -0.164 0.000 1.041 122 V CA -0.284 61.803 62.300 -0.355 0.000 1.016 122 V CB 1.036 32.491 31.823 -0.613 0.000 0.984 122 V HN 0.275 nan 8.190 nan 0.000 0.478 123 V N 4.902 124.820 119.914 0.006 0.000 2.483 123 V HA 0.414 4.537 4.120 0.005 0.000 0.297 123 V C -0.507 175.713 176.094 0.210 0.000 1.027 123 V CA -0.862 61.553 62.300 0.191 0.000 0.855 123 V CB 1.904 33.913 31.823 0.310 0.000 0.995 123 V HN 0.838 nan 8.190 nan 0.000 0.424 124 D N 5.100 125.645 120.400 0.242 0.000 2.175 124 D HA 0.582 5.225 4.640 0.005 0.000 0.248 124 D C -0.556 175.861 176.300 0.194 0.000 1.047 124 D CA -0.188 53.896 54.000 0.139 0.000 0.883 124 D CB 2.642 43.507 40.800 0.108 0.000 1.180 124 D HN 0.290 nan 8.370 nan 0.000 0.438 125 L N 2.240 123.468 121.223 0.009 0.000 2.362 125 L HA 0.590 4.933 4.340 0.005 0.000 0.275 125 L C -0.544 176.294 176.870 -0.053 0.000 0.998 125 L CA -1.011 53.901 54.840 0.120 0.000 0.820 125 L CB 0.838 42.876 42.059 -0.037 0.000 1.270 125 L HN 0.379 nan 8.230 nan 0.000 0.415 126 F N 1.452 121.431 119.950 0.047 0.000 2.686 126 F HA 0.957 5.487 4.527 0.004 0.000 0.311 126 F C -1.230 174.677 175.800 0.178 0.000 1.128 126 F CA -0.946 57.048 58.000 -0.009 0.000 0.946 126 F CB 1.782 40.801 39.000 0.032 0.000 1.336 126 F HN 0.470 nan 8.300 nan 0.000 0.457 127 A N 2.067 125.049 122.820 0.269 0.000 2.549 127 A HA 0.870 5.193 4.320 0.005 0.000 0.297 127 A C -3.235 174.501 177.584 0.254 0.000 1.061 127 A CA -1.868 50.272 52.037 0.172 0.000 0.690 127 A CB 1.792 20.837 19.000 0.075 0.000 1.287 127 A HN 0.557 nan 8.150 nan 0.000 0.402 128 P HA 0.397 nan 4.420 nan 0.000 0.274 128 P C -0.813 176.539 177.300 0.088 0.000 1.237 128 P CA -0.125 63.083 63.100 0.180 0.000 0.793 128 P CB 0.746 32.545 31.700 0.164 0.000 0.977 129 L N 3.323 124.579 121.223 0.054 0.000 2.435 129 L HA 0.259 4.602 4.340 0.005 0.000 0.253 129 L C -1.139 175.744 176.870 0.023 0.000 1.087 129 L CA -1.572 53.278 54.840 0.016 0.000 0.950 129 L CB 1.314 43.361 42.059 -0.021 0.000 1.304 129 L HN 0.262 nan 8.230 nan 0.000 0.453 130 P HA -0.142 nan 4.420 nan 0.000 0.225 130 P C 1.376 178.687 177.300 0.019 0.000 1.148 130 P CA 1.021 64.139 63.100 0.030 0.000 0.779 130 P CB 0.451 32.170 31.700 0.032 0.000 0.780 131 L N -0.946 120.285 121.223 0.012 0.000 2.395 131 L HA 0.005 4.348 4.340 0.005 0.000 0.218 131 L C 1.598 178.471 176.870 0.006 0.000 1.130 131 L CA 0.602 55.447 54.840 0.008 0.000 0.826 131 L CB -0.537 41.524 42.059 0.003 0.000 0.941 131 L HN 0.050 nan 8.230 nan 0.000 0.451 132 E N 0.000 120.203 120.200 0.005 0.000 2.725 132 E HA 0.000 4.353 4.350 0.005 0.000 0.291 132 E CA 0.000 56.402 56.400 0.003 0.000 0.976 132 E CB 0.000 29.697 29.700 -0.005 0.000 0.812 132 E HN 0.000 nan 8.360 nan 0.000 0.440