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 1xk2_1_A DATA FIRST_RESID 10 DATA SEQUENCE PQDLSEALKE ATKEVHTQAE NAEFMRNFQK GQVTRDGFKL VMASLYHIYV DATA SEQUENCE ALEEEIERNK ESPVFAPVYF PEELHRKAAL EQDLAFWYGP RWQEVIPYTP DATA SEQUENCE AMQRYVKRLH EVGRTEPELL VAHAYTRYLG DLSGGQVLKK IAQKALDLPS DATA SEQUENCE SGEGLAFFTF PNIASATKFK QLYESRMNSL EMTPAVRQRV IEEAKTAFLL DATA SEQUENCE NIQLFEELQE LLTH 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 10 P HA 0.000 nan 4.420 nan 0.000 0.216 10 P C 0.000 177.290 177.300 -0.017 0.000 1.155 10 P CA 0.000 63.091 63.100 -0.015 0.000 0.800 10 P CB 0.000 31.689 31.700 -0.018 0.000 0.726 11 Q N 0.503 120.293 119.800 -0.017 0.000 1.969 11 Q HA 0.008 4.478 4.340 0.217 0.000 0.198 11 Q C 0.013 175.999 176.000 -0.023 0.000 0.978 11 Q CA 1.733 57.526 55.803 -0.018 0.000 0.830 11 Q CB -0.082 28.647 28.738 -0.015 0.000 0.896 11 Q HN 0.523 nan 8.270 nan 0.000 0.431 12 D N 0.634 121.019 120.400 -0.025 0.000 2.389 12 D HA -0.022 4.748 4.640 0.217 0.000 0.247 12 D C 1.140 177.413 176.300 -0.045 0.000 1.128 12 D CA -0.080 53.900 54.000 -0.033 0.000 0.884 12 D CB 1.195 41.977 40.800 -0.030 0.000 1.194 12 D HN 0.194 nan 8.370 nan 0.000 0.441 13 L N 3.381 124.570 121.223 -0.057 0.000 2.079 13 L HA -0.240 4.230 4.340 0.217 0.000 0.210 13 L C 2.182 178.978 176.870 -0.123 0.000 1.081 13 L CA 2.006 56.798 54.840 -0.080 0.000 0.752 13 L CB -0.850 41.161 42.059 -0.081 0.000 0.896 13 L HN 0.470 nan 8.230 nan 0.000 0.433 14 S N -1.463 114.170 115.700 -0.112 0.000 2.383 14 S HA -0.235 4.365 4.470 0.217 0.000 0.227 14 S C 1.967 176.523 174.600 -0.072 0.000 1.026 14 S CA 1.100 59.222 58.200 -0.130 0.000 0.981 14 S CB -0.722 62.454 63.200 -0.039 0.000 0.818 14 S HN 0.691 nan 8.310 nan 0.000 0.472 15 E N 1.625 121.801 120.200 -0.040 0.000 2.107 15 E HA -0.015 4.465 4.350 0.217 0.000 0.191 15 E C 2.119 178.704 176.600 -0.025 0.000 0.982 15 E CA 0.798 57.187 56.400 -0.017 0.000 0.809 15 E CB -0.421 29.270 29.700 -0.015 0.000 0.756 15 E HN 0.648 nan 8.360 nan 0.000 0.459 16 A N 1.212 124.006 122.820 -0.043 0.000 1.873 16 A HA -0.134 4.317 4.320 0.217 0.000 0.215 16 A C 2.184 179.741 177.584 -0.044 0.000 1.186 16 A CA 1.030 53.042 52.037 -0.040 0.000 0.616 16 A CB -0.685 18.288 19.000 -0.045 0.000 0.823 16 A HN 0.289 nan 8.150 nan 0.000 0.442 17 L N -0.459 120.709 121.223 -0.092 0.000 1.970 17 L HA -0.253 4.218 4.340 0.217 0.000 0.212 17 L C 2.684 179.577 176.870 0.038 0.000 1.071 17 L CA 2.170 56.953 54.840 -0.094 0.000 0.751 17 L CB -0.532 41.276 42.059 -0.418 0.000 0.889 17 L HN 0.505 nan 8.230 nan 0.000 0.432 18 K N -0.061 120.383 120.400 0.074 0.000 2.127 18 K HA -0.281 4.169 4.320 0.217 0.000 0.208 18 K C 2.121 178.749 176.600 0.046 0.000 1.047 18 K CA 1.891 58.260 56.287 0.136 0.000 0.927 18 K CB -0.085 32.485 32.500 0.117 0.000 0.716 18 K HN 0.273 nan 8.250 nan 0.000 0.450 19 E N -0.209 120.000 120.200 0.014 0.000 2.112 19 E HA -0.085 4.396 4.350 0.217 0.000 0.190 19 E C 1.657 178.246 176.600 -0.018 0.000 0.979 19 E CA 0.858 57.254 56.400 -0.006 0.000 0.814 19 E CB 0.037 29.732 29.700 -0.009 0.000 0.762 19 E HN 0.436 nan 8.360 nan 0.000 0.460 20 A N 0.576 123.387 122.820 -0.014 0.000 2.066 20 A HA -0.072 4.379 4.320 0.217 0.000 0.218 20 A C 2.043 179.595 177.584 -0.053 0.000 1.157 20 A CA 1.638 53.660 52.037 -0.023 0.000 0.670 20 A CB -0.380 18.613 19.000 -0.012 0.000 0.804 20 A HN 0.334 nan 8.150 nan 0.000 0.453 21 T N -4.167 110.343 114.554 -0.072 0.000 3.134 21 T HA 0.204 4.685 4.350 0.217 0.000 0.260 21 T C 1.463 175.989 174.700 -0.288 0.000 1.027 21 T CA 0.021 61.976 62.100 -0.242 0.000 0.913 21 T CB 0.296 68.997 68.868 -0.279 0.000 1.046 21 T HN 0.098 nan 8.240 nan 0.000 0.553 22 K N 2.161 122.481 120.400 -0.133 0.000 2.026 22 K HA -0.090 4.360 4.320 0.217 0.000 0.208 22 K C 2.109 178.664 176.600 -0.074 0.000 1.048 22 K CA 1.451 57.684 56.287 -0.090 0.000 0.929 22 K CB -0.377 32.092 32.500 -0.052 0.000 0.713 22 K HN 0.657 nan 8.250 nan 0.000 0.439 23 E N 0.537 120.688 120.200 -0.082 0.000 2.038 23 E HA -0.164 4.316 4.350 0.217 0.000 0.195 23 E C 1.857 178.413 176.600 -0.073 0.000 1.000 23 E CA 2.157 58.523 56.400 -0.056 0.000 0.803 23 E CB 0.015 29.686 29.700 -0.048 0.000 0.750 23 E HN 0.119 nan 8.360 nan 0.000 0.448 24 V N -0.583 119.231 119.914 -0.166 0.000 2.490 24 V HA -0.205 4.045 4.120 0.217 0.000 0.250 24 V C 2.615 178.610 176.094 -0.164 0.000 1.061 24 V CA 2.155 64.349 62.300 -0.177 0.000 1.064 24 V CB -1.013 30.654 31.823 -0.260 0.000 0.670 24 V HN 0.361 nan 8.190 nan 0.000 0.461 25 H N 1.380 120.219 119.070 -0.385 0.000 2.326 25 H HA -0.121 4.563 4.556 0.214 0.000 0.301 25 H C 2.311 177.667 175.328 0.046 0.000 1.081 25 H CA 2.394 58.377 56.048 -0.108 0.000 1.334 25 H CB -0.325 29.369 29.762 -0.112 0.000 1.385 25 H HN 0.483 nan 8.280 nan 0.000 0.504 26 T N 0.908 115.566 114.554 0.173 0.000 2.788 26 T HA -0.163 4.317 4.350 0.217 0.000 0.268 26 T C 2.022 176.770 174.700 0.081 0.000 1.044 26 T CA 1.378 63.562 62.100 0.140 0.000 1.139 26 T CB -0.183 68.737 68.868 0.088 0.000 0.867 26 T HN 0.421 nan 8.240 nan 0.000 0.454 27 Q N 0.202 120.037 119.800 0.059 0.000 2.135 27 Q HA -0.121 4.350 4.340 0.217 0.000 0.204 27 Q C 2.537 178.596 176.000 0.099 0.000 0.981 27 Q CA 1.430 57.272 55.803 0.064 0.000 0.856 27 Q CB -0.238 28.529 28.738 0.049 0.000 0.902 27 Q HN 0.580 nan 8.270 nan 0.000 0.425 28 A N 0.893 123.778 122.820 0.108 0.000 1.877 28 A HA -0.225 4.225 4.320 0.217 0.000 0.216 28 A C 1.732 179.378 177.584 0.103 0.000 1.186 28 A CA 1.662 53.805 52.037 0.176 0.000 0.620 28 A CB -0.498 18.602 19.000 0.167 0.000 0.822 28 A HN 0.469 nan 8.150 nan 0.000 0.443 29 E N 0.031 120.249 120.200 0.031 0.000 2.153 29 E HA -0.164 4.316 4.350 0.217 0.000 0.194 29 E C 1.435 178.060 176.600 0.041 0.000 0.988 29 E CA 1.077 57.495 56.400 0.030 0.000 0.811 29 E CB -0.190 29.555 29.700 0.076 0.000 0.746 29 E HN 0.517 nan 8.360 nan 0.000 0.466 30 N N 0.760 119.495 118.700 0.059 0.000 2.396 30 N HA -0.002 4.868 4.740 0.217 0.000 0.180 30 N C 0.166 175.714 175.510 0.063 0.000 1.028 30 N CA 0.536 53.620 53.050 0.056 0.000 0.893 30 N CB -0.178 38.343 38.487 0.056 0.000 0.967 30 N HN 0.066 nan 8.380 nan 0.000 0.440 31 A N 1.169 124.043 122.820 0.090 0.000 2.587 31 A HA -0.095 4.356 4.320 0.217 0.000 0.235 31 A C 1.462 179.098 177.584 0.086 0.000 1.044 31 A CA -0.014 52.096 52.037 0.123 0.000 0.754 31 A CB 0.090 19.225 19.000 0.226 0.000 0.968 31 A HN 0.354 nan 8.150 nan 0.000 0.509 32 E N 1.691 121.952 120.200 0.102 0.000 2.048 32 E HA -0.258 4.222 4.350 0.217 0.000 0.202 32 E C 1.442 178.083 176.600 0.069 0.000 1.021 32 E CA 2.039 58.486 56.400 0.077 0.000 0.825 32 E CB -0.204 29.549 29.700 0.088 0.000 0.756 32 E HN 0.837 nan 8.360 nan 0.000 0.454 33 F N 0.496 120.442 119.950 -0.008 0.000 2.091 33 F HA -0.267 4.391 4.527 0.218 0.000 0.299 33 F C 2.306 178.053 175.800 -0.088 0.000 1.103 33 F CA 1.626 59.607 58.000 -0.031 0.000 1.228 33 F CB -0.076 38.906 39.000 -0.030 0.000 0.984 33 F HN 0.103 nan 8.300 nan 0.000 0.477 34 M N -0.188 119.381 119.600 -0.051 0.000 2.319 34 M HA -0.116 4.494 4.480 0.217 0.000 0.265 34 M C 2.154 178.427 176.300 -0.046 0.000 1.068 34 M CA 1.295 56.491 55.300 -0.172 0.000 1.118 34 M CB -0.965 31.423 32.600 -0.354 0.000 1.395 34 M HN 0.194 nan 8.290 nan 0.000 0.435 35 R N 0.312 120.796 120.500 -0.027 0.000 2.061 35 R HA -0.088 4.383 4.340 0.217 0.000 0.230 35 R C 1.851 178.140 176.300 -0.018 0.000 1.140 35 R CA 1.535 57.632 56.100 -0.005 0.000 0.940 35 R CB -0.674 29.627 30.300 0.002 0.000 0.839 35 R HN 0.572 nan 8.270 nan 0.000 0.429 36 N N 0.119 118.779 118.700 -0.066 0.000 2.137 36 N HA -0.216 4.655 4.740 0.217 0.000 0.190 36 N C 1.751 177.194 175.510 -0.112 0.000 1.017 36 N CA 1.088 54.072 53.050 -0.109 0.000 0.859 36 N CB -0.257 38.125 38.487 -0.176 0.000 1.002 36 N HN 0.072 nan 8.380 nan 0.000 0.428 37 F N 2.219 122.007 119.950 -0.270 0.000 2.102 37 F HA -0.173 4.487 4.527 0.221 0.000 0.298 37 F C 2.450 178.179 175.800 -0.118 0.000 1.105 37 F CA 1.517 59.387 58.000 -0.217 0.000 1.239 37 F CB -0.199 38.671 39.000 -0.218 0.000 0.991 37 F HN 0.018 nan 8.300 nan 0.000 0.474 38 Q N -0.158 119.762 119.800 0.199 0.000 2.119 38 Q HA -0.152 4.318 4.340 0.217 0.000 0.201 38 Q C 1.263 177.282 176.000 0.033 0.000 0.972 38 Q CA 1.254 57.133 55.803 0.127 0.000 0.847 38 Q CB -0.244 28.545 28.738 0.085 0.000 0.903 38 Q HN 0.343 nan 8.270 nan 0.000 0.433 39 K N 0.234 120.631 120.400 -0.006 0.000 2.836 39 K HA 0.067 4.517 4.320 0.217 0.000 0.236 39 K C 0.741 177.298 176.600 -0.072 0.000 1.015 39 K CA 0.350 56.617 56.287 -0.034 0.000 1.194 39 K CB -0.163 32.314 32.500 -0.038 0.000 1.002 39 K HN 0.371 nan 8.250 nan 0.000 0.479 40 G N 1.316 110.060 108.800 -0.093 0.000 2.249 40 G HA2 -0.364 3.726 3.960 0.217 0.000 0.269 40 G HA3 -0.364 3.726 3.960 0.217 0.000 0.269 40 G C 0.021 174.798 174.900 -0.205 0.000 0.979 40 G CA 0.409 45.419 45.100 -0.151 0.000 0.644 40 G HN 0.511 nan 8.290 nan 0.000 0.546 41 Q N -0.047 119.641 119.800 -0.187 0.000 2.389 41 Q HA 0.577 5.047 4.340 0.217 0.000 0.244 41 Q C -0.548 175.280 176.000 -0.286 0.000 1.056 41 Q CA -0.089 55.597 55.803 -0.195 0.000 0.908 41 Q CB 1.950 30.605 28.738 -0.140 0.000 1.273 41 Q HN 0.332 nan 8.270 nan 0.000 0.471 42 V N 2.245 121.970 119.914 -0.314 0.000 2.969 42 V HA 0.524 4.774 4.120 0.217 0.000 0.304 42 V C -0.674 175.292 176.094 -0.213 0.000 1.192 42 V CA -0.420 61.668 62.300 -0.354 0.000 0.962 42 V CB 2.632 34.064 31.823 -0.651 0.000 1.045 42 V HN 0.842 nan 8.190 nan 0.000 0.428 43 T N 3.276 117.760 114.554 -0.116 0.000 2.952 43 T HA 0.537 5.018 4.350 0.217 0.000 0.286 43 T C 1.049 175.752 174.700 0.005 0.000 1.024 43 T CA -0.743 61.328 62.100 -0.048 0.000 1.029 43 T CB 1.714 70.573 68.868 -0.014 0.000 1.094 43 T HN 0.653 nan 8.240 nan 0.000 0.515 44 R N 0.808 121.321 120.500 0.022 0.000 2.103 44 R HA -0.112 4.358 4.340 0.217 0.000 0.242 44 R C 1.534 177.856 176.300 0.037 0.000 1.142 44 R CA 1.811 57.946 56.100 0.058 0.000 0.960 44 R CB -0.778 29.592 30.300 0.117 0.000 0.858 44 R HN 0.717 nan 8.270 nan 0.000 0.439 45 D N -0.400 120.028 120.400 0.047 0.000 2.144 45 D HA -0.087 4.684 4.640 0.217 0.000 0.199 45 D C 1.903 178.267 176.300 0.107 0.000 0.984 45 D CA 1.529 55.562 54.000 0.055 0.000 0.834 45 D CB -0.500 40.341 40.800 0.068 0.000 0.955 45 D HN 0.395 nan 8.370 nan 0.000 0.465 46 G N -0.283 108.610 108.800 0.155 0.000 2.403 46 G HA2 -0.234 3.857 3.960 0.217 0.000 0.216 46 G HA3 -0.234 3.857 3.960 0.217 0.000 0.216 46 G C 1.416 176.525 174.900 0.349 0.000 1.154 46 G CA -0.004 45.281 45.100 0.308 0.000 0.784 46 G HN 0.208 nan 8.290 nan 0.000 0.538 47 F N 1.251 121.223 119.950 0.038 0.000 2.259 47 F HA 0.194 4.852 4.527 0.219 0.000 0.298 47 F C 2.572 178.243 175.800 -0.216 0.000 1.088 47 F CA 1.122 59.090 58.000 -0.054 0.000 1.358 47 F CB 0.083 38.919 39.000 -0.273 0.000 1.040 47 F HN 0.011 nan 8.300 nan 0.000 0.505 48 K N 0.088 120.363 120.400 -0.209 0.000 2.057 48 K HA -0.134 4.316 4.320 0.217 0.000 0.206 48 K C 2.112 178.714 176.600 0.004 0.000 1.050 48 K CA 1.509 57.662 56.287 -0.224 0.000 0.935 48 K CB -0.337 32.026 32.500 -0.227 0.000 0.715 48 K HN 0.316 nan 8.250 nan 0.000 0.439 49 L N 0.793 122.048 121.223 0.054 0.000 2.083 49 L HA -0.170 4.300 4.340 0.217 0.000 0.209 49 L C 2.445 179.301 176.870 -0.024 0.000 1.083 49 L CA 0.995 55.883 54.840 0.079 0.000 0.752 49 L CB -0.563 41.550 42.059 0.091 0.000 0.899 49 L HN 0.137 nan 8.230 nan 0.000 0.433 50 V N -3.482 116.379 119.914 -0.089 0.000 2.427 50 V HA -0.236 4.014 4.120 0.217 0.000 0.248 50 V C 2.451 178.384 176.094 -0.269 0.000 1.051 50 V CA 1.164 63.378 62.300 -0.144 0.000 1.048 50 V CB -0.423 31.366 31.823 -0.056 0.000 0.666 50 V HN 0.280 nan 8.190 nan 0.000 0.456 51 M N 1.058 120.417 119.600 -0.401 0.000 2.132 51 M HA 0.080 4.691 4.480 0.217 0.000 0.263 51 M C 2.563 178.733 176.300 -0.217 0.000 1.065 51 M CA 2.182 57.237 55.300 -0.407 0.000 1.122 51 M CB -1.656 30.676 32.600 -0.446 0.000 1.365 51 M HN 0.543 nan 8.290 nan 0.000 0.411 52 A N 0.071 122.834 122.820 -0.094 0.000 1.883 52 A HA -0.149 4.302 4.320 0.217 0.000 0.217 52 A C 2.512 180.091 177.584 -0.009 0.000 1.186 52 A CA 2.324 54.323 52.037 -0.063 0.000 0.624 52 A CB -0.930 18.086 19.000 0.027 0.000 0.822 52 A HN 0.491 nan 8.150 nan 0.000 0.444 53 S N 0.085 115.798 115.700 0.022 0.000 2.353 53 S HA -0.167 4.433 4.470 0.217 0.000 0.222 53 S C 1.854 176.400 174.600 -0.089 0.000 1.035 53 S CA 1.652 59.874 58.200 0.037 0.000 1.025 53 S CB -0.621 62.556 63.200 -0.038 0.000 0.902 53 S HN 0.502 nan 8.310 nan 0.000 0.440 54 L N -0.017 121.094 121.223 -0.187 0.000 2.043 54 L HA -0.200 4.270 4.340 0.217 0.000 0.212 54 L C 2.411 179.204 176.870 -0.128 0.000 1.075 54 L CA 1.895 56.592 54.840 -0.239 0.000 0.752 54 L CB -0.717 41.044 42.059 -0.495 0.000 0.891 54 L HN 0.361 nan 8.230 nan 0.000 0.432 55 Y N 0.423 120.563 120.300 -0.266 0.000 2.128 55 Y HA -0.314 4.369 4.550 0.222 0.000 0.284 55 Y C 2.580 178.342 175.900 -0.230 0.000 1.154 55 Y CA 1.960 59.914 58.100 -0.244 0.000 1.149 55 Y CB -0.483 37.773 38.460 -0.339 0.000 0.976 55 Y HN 0.204 nan 8.280 nan 0.000 0.505 56 H N -0.591 118.352 119.070 -0.212 0.000 2.353 56 H HA -0.117 4.568 4.556 0.216 0.000 0.300 56 H C 2.228 177.317 175.328 -0.399 0.000 1.090 56 H CA 1.974 57.812 56.048 -0.350 0.000 1.327 56 H CB -0.151 29.507 29.762 -0.173 0.000 1.383 56 H HN 0.345 nan 8.280 nan 0.000 0.508 57 I N -0.402 119.972 120.570 -0.327 0.000 2.202 57 I HA -0.286 4.015 4.170 0.217 0.000 0.242 57 I C 1.589 177.359 176.117 -0.578 0.000 1.091 57 I CA 1.216 62.147 61.300 -0.614 0.000 1.368 57 I CB -0.222 37.233 38.000 -0.907 0.000 1.058 57 I HN 0.241 nan 8.210 nan 0.000 0.410 58 Y N 0.127 120.220 120.300 -0.346 0.000 2.293 58 Y HA -0.151 4.529 4.550 0.218 0.000 0.291 58 Y C 2.466 178.231 175.900 -0.225 0.000 1.137 58 Y CA 0.960 58.913 58.100 -0.244 0.000 1.202 58 Y CB -0.603 37.773 38.460 -0.141 0.000 0.990 58 Y HN -0.094 nan 8.280 nan 0.000 0.537 59 V N -0.401 119.385 119.914 -0.213 0.000 2.261 59 V HA -0.359 3.891 4.120 0.217 0.000 0.246 59 V C 2.490 178.495 176.094 -0.149 0.000 1.047 59 V CA 1.913 64.075 62.300 -0.230 0.000 1.015 59 V CB -1.308 30.243 31.823 -0.452 0.000 0.642 59 V HN 0.446 nan 8.190 nan 0.000 0.446 60 A N -0.320 122.355 122.820 -0.240 0.000 1.877 60 A HA -0.191 4.260 4.320 0.217 0.000 0.216 60 A C 2.154 179.556 177.584 -0.304 0.000 1.186 60 A CA 2.090 53.919 52.037 -0.347 0.000 0.620 60 A CB -0.638 18.001 19.000 -0.601 0.000 0.822 60 A HN 0.456 nan 8.150 nan 0.000 0.443 61 L N 0.134 121.185 121.223 -0.286 0.000 2.046 61 L HA -0.142 4.328 4.340 0.217 0.000 0.208 61 L C 2.004 178.861 176.870 -0.020 0.000 1.077 61 L CA 2.519 57.241 54.840 -0.196 0.000 0.747 61 L CB -0.689 41.203 42.059 -0.279 0.000 0.896 61 L HN 0.521 nan 8.230 nan 0.000 0.432 62 E N -0.953 119.290 120.200 0.071 0.000 2.285 62 E HA -0.190 4.291 4.350 0.217 0.000 0.194 62 E C 1.947 178.608 176.600 0.102 0.000 0.997 62 E CA 0.737 57.242 56.400 0.174 0.000 0.845 62 E CB 0.058 29.905 29.700 0.245 0.000 0.782 62 E HN 0.625 nan 8.360 nan 0.000 0.491 63 E N 0.846 121.076 120.200 0.050 0.000 2.072 63 E HA -0.184 4.297 4.350 0.217 0.000 0.190 63 E C 1.626 178.251 176.600 0.040 0.000 0.982 63 E CA 0.809 57.245 56.400 0.060 0.000 0.803 63 E CB 0.290 30.051 29.700 0.103 0.000 0.755 63 E HN 0.088 nan 8.360 nan 0.000 0.453 64 E N 0.367 120.570 120.200 0.006 0.000 2.208 64 E HA -0.098 4.382 4.350 0.217 0.000 0.193 64 E C 2.133 178.658 176.600 -0.126 0.000 0.988 64 E CA 0.487 56.863 56.400 -0.039 0.000 0.828 64 E CB -0.013 29.646 29.700 -0.069 0.000 0.763 64 E HN 0.445 nan 8.360 nan 0.000 0.478 65 I N 1.232 121.732 120.570 -0.116 0.000 2.315 65 I HA -0.197 4.103 4.170 0.217 0.000 0.248 65 I C 2.123 178.193 176.117 -0.080 0.000 1.117 65 I CA 0.885 62.055 61.300 -0.218 0.000 1.404 65 I CB -0.085 37.955 38.000 0.067 0.000 1.071 65 I HN -0.038 nan 8.210 nan 0.000 0.419 66 E N 0.571 120.786 120.200 0.026 0.000 2.204 66 E HA -0.201 4.279 4.350 0.217 0.000 0.194 66 E C 2.112 178.681 176.600 -0.052 0.000 0.989 66 E CA 0.737 57.150 56.400 0.021 0.000 0.824 66 E CB -0.244 29.495 29.700 0.065 0.000 0.756 66 E HN 0.426 nan 8.360 nan 0.000 0.477 67 R N 0.632 121.097 120.500 -0.058 0.000 2.153 67 R HA 0.022 4.493 4.340 0.217 0.000 0.218 67 R C 0.669 176.921 176.300 -0.080 0.000 1.072 67 R CA 0.710 56.776 56.100 -0.057 0.000 0.990 67 R CB 0.267 30.545 30.300 -0.037 0.000 0.889 67 R HN 0.026 nan 8.270 nan 0.000 0.452 68 N N 1.057 119.682 118.700 -0.126 0.000 2.282 68 N HA -0.004 4.866 4.740 0.217 0.000 0.240 68 N C 0.451 175.907 175.510 -0.090 0.000 1.182 68 N CA -0.013 52.975 53.050 -0.102 0.000 0.874 68 N CB 0.961 39.377 38.487 -0.119 0.000 1.126 68 N HN 0.338 nan 8.380 nan 0.000 0.516 69 K N 1.076 121.351 120.400 -0.208 0.000 2.063 69 K HA -0.106 4.344 4.320 0.217 0.000 0.208 69 K C 0.960 177.383 176.600 -0.295 0.000 1.048 69 K CA 1.270 57.280 56.287 -0.460 0.000 0.928 69 K CB -0.047 31.965 32.500 -0.814 0.000 0.713 69 K HN 0.148 nan 8.250 nan 0.000 0.442 70 E N 1.292 121.392 120.200 -0.167 0.000 2.447 70 E HA 0.028 4.509 4.350 0.217 0.000 0.195 70 E C 0.179 176.758 176.600 -0.035 0.000 1.028 70 E CA -0.249 56.095 56.400 -0.094 0.000 0.876 70 E CB 0.547 30.202 29.700 -0.074 0.000 0.885 70 E HN 0.226 nan 8.360 nan 0.000 0.500 71 S N 1.634 117.330 115.700 -0.007 0.000 2.560 71 S HA 0.017 4.617 4.470 0.217 0.000 0.284 71 S C -1.833 172.791 174.600 0.040 0.000 1.327 71 S CA -1.253 56.961 58.200 0.023 0.000 1.055 71 S CB 0.759 63.986 63.200 0.045 0.000 0.868 71 S HN -0.157 nan 8.310 nan 0.000 0.506 72 P HA -0.031 nan 4.420 nan 0.000 0.230 72 P C 1.140 178.457 177.300 0.029 0.000 1.158 72 P CA 0.553 63.662 63.100 0.014 0.000 0.769 72 P CB -0.117 31.586 31.700 0.006 0.000 0.807 73 V N -6.152 113.802 119.914 0.068 0.000 3.306 73 V HA 0.090 4.341 4.120 0.217 0.000 0.264 73 V C 1.451 177.648 176.094 0.171 0.000 1.149 73 V CA 1.192 63.550 62.300 0.097 0.000 1.143 73 V CB -1.033 30.855 31.823 0.108 0.000 0.767 73 V HN -0.005 nan 8.190 nan 0.000 0.476 74 F N 0.215 120.171 119.950 0.011 0.000 2.671 74 F HA 0.619 5.203 4.527 0.096 0.000 0.303 74 F C 2.301 178.111 175.800 0.017 0.000 0.935 74 F CA 0.448 58.469 58.000 0.036 0.000 1.136 74 F CB 0.055 39.089 39.000 0.058 0.000 0.929 74 F HN 0.082 nan 8.300 nan 0.000 0.659 75 A N 1.605 124.456 122.820 0.052 0.000 1.954 75 A HA -0.252 4.198 4.320 0.217 0.000 0.222 75 A C -0.435 177.061 177.584 -0.146 0.000 1.199 75 A CA 2.662 54.681 52.037 -0.031 0.000 0.657 75 A CB -2.229 16.750 19.000 -0.034 0.000 0.823 75 A HN 0.378 nan 8.150 nan 0.000 0.463 76 P HA -0.100 nan 4.420 nan 0.000 0.218 76 P C 1.078 178.174 177.300 -0.340 0.000 1.148 76 P CA 1.816 64.781 63.100 -0.224 0.000 0.822 76 P CB -0.155 31.441 31.700 -0.173 0.000 0.784 77 V N -5.875 113.738 119.914 -0.501 0.000 3.177 77 V HA 0.241 4.492 4.120 0.217 0.000 0.342 77 V C -0.012 175.886 176.094 -0.328 0.000 1.379 77 V CA -0.783 61.204 62.300 -0.523 0.000 1.191 77 V CB -1.613 29.732 31.823 -0.797 0.000 1.167 77 V HN -0.066 nan 8.190 nan 0.000 0.471 78 Y N 1.951 121.916 120.300 -0.558 0.000 2.504 78 Y HA 0.639 5.314 4.550 0.208 0.000 0.351 78 Y C -0.744 174.885 175.900 -0.452 0.000 0.988 78 Y CA -1.857 56.119 58.100 -0.207 0.000 1.239 78 Y CB 0.506 38.937 38.460 -0.047 0.000 1.128 78 Y HN 0.300 nan 8.280 nan 0.000 0.525 79 F N 8.852 128.722 119.950 -0.133 0.000 2.710 79 F HA 0.313 4.964 4.527 0.207 0.000 0.345 79 F C -1.723 173.931 175.800 -0.243 0.000 1.362 79 F CA -1.888 56.039 58.000 -0.121 0.000 1.175 79 F CB 0.904 40.046 39.000 0.237 0.000 1.561 79 F HN 0.381 nan 8.300 nan 0.000 0.593 80 P HA -0.188 nan 4.420 nan 0.000 0.215 80 P C 1.135 178.432 177.300 -0.006 0.000 1.157 80 P CA 1.715 64.678 63.100 -0.228 0.000 0.868 80 P CB 0.555 32.030 31.700 -0.375 0.000 0.788 81 E N 0.292 120.492 120.200 -0.000 0.000 2.106 81 E HA -0.149 4.331 4.350 0.217 0.000 0.192 81 E C 1.994 178.678 176.600 0.140 0.000 0.984 81 E CA 1.121 57.589 56.400 0.112 0.000 0.806 81 E CB -0.441 29.291 29.700 0.053 0.000 0.750 81 E HN 0.364 nan 8.360 nan 0.000 0.458 82 E N 0.340 120.557 120.200 0.030 0.000 2.107 82 E HA -0.025 4.455 4.350 0.217 0.000 0.191 82 E C 2.014 178.509 176.600 -0.175 0.000 0.982 82 E CA 0.694 56.991 56.400 -0.171 0.000 0.809 82 E CB 0.005 29.441 29.700 -0.441 0.000 0.756 82 E HN 0.188 nan 8.360 nan 0.000 0.459 83 L N 0.440 121.598 121.223 -0.107 0.000 2.609 83 L HA 0.122 4.593 4.340 0.217 0.000 0.230 83 L C 0.641 177.521 176.870 0.016 0.000 1.087 83 L CA -0.325 54.443 54.840 -0.120 0.000 0.874 83 L CB -0.291 41.379 42.059 -0.649 0.000 1.114 83 L HN 0.269 nan 8.230 nan 0.000 0.488 84 H N 0.970 120.020 119.070 -0.033 0.000 3.140 84 H HA 0.013 4.698 4.556 0.215 0.000 0.316 84 H C 0.146 175.431 175.328 -0.072 0.000 0.986 84 H CA 0.216 56.289 56.048 0.041 0.000 1.397 84 H CB 0.774 30.558 29.762 0.035 0.000 1.377 84 H HN 0.112 nan 8.280 nan 0.000 0.585 85 R N 3.151 123.590 120.500 -0.102 0.000 2.316 85 R HA 0.009 4.479 4.340 0.217 0.000 0.201 85 R C 2.166 178.367 176.300 -0.165 0.000 0.888 85 R CA 0.335 56.209 56.100 -0.377 0.000 1.041 85 R CB -0.152 29.650 30.300 -0.829 0.000 1.115 85 R HN 0.707 nan 8.270 nan 0.000 0.559 86 K N 1.503 121.909 120.400 0.011 0.000 2.034 86 K HA -0.163 4.287 4.320 0.217 0.000 0.214 86 K C 1.912 178.579 176.600 0.111 0.000 1.051 86 K CA 2.053 58.395 56.287 0.092 0.000 0.931 86 K CB -0.142 32.435 32.500 0.129 0.000 0.715 86 K HN 0.063 nan 8.250 nan 0.000 0.446 87 A N 0.860 123.757 122.820 0.129 0.000 1.892 87 A HA -0.169 4.282 4.320 0.217 0.000 0.218 87 A C 2.396 179.983 177.584 0.006 0.000 1.188 87 A CA 2.254 54.352 52.037 0.102 0.000 0.631 87 A CB -1.103 17.991 19.000 0.157 0.000 0.822 87 A HN 0.575 nan 8.150 nan 0.000 0.447 88 A N -0.552 122.222 122.820 -0.076 0.000 1.908 88 A HA -0.053 4.397 4.320 0.217 0.000 0.218 88 A C 2.168 179.716 177.584 -0.060 0.000 1.181 88 A CA 1.588 53.561 52.037 -0.107 0.000 0.627 88 A CB -0.574 18.297 19.000 -0.214 0.000 0.818 88 A HN 0.483 nan 8.150 nan 0.000 0.445 89 L N -0.914 120.285 121.223 -0.039 0.000 2.156 89 L HA -0.155 4.316 4.340 0.217 0.000 0.208 89 L C 2.530 179.275 176.870 -0.208 0.000 1.095 89 L CA 1.292 56.092 54.840 -0.067 0.000 0.770 89 L CB -0.455 41.601 42.059 -0.006 0.000 0.914 89 L HN 0.456 nan 8.230 nan 0.000 0.439 90 E N -0.465 119.636 120.200 -0.165 0.000 2.051 90 E HA -0.239 4.241 4.350 0.217 0.000 0.192 90 E C 2.277 178.607 176.600 -0.449 0.000 0.991 90 E CA 0.977 57.137 56.400 -0.401 0.000 0.799 90 E CB -0.021 29.691 29.700 0.020 0.000 0.748 90 E HN 0.427 nan 8.360 nan 0.000 0.449 91 Q N 0.797 120.484 119.800 -0.188 0.000 2.061 91 Q HA -0.191 4.280 4.340 0.217 0.000 0.204 91 Q C 1.774 177.697 176.000 -0.128 0.000 0.984 91 Q CA 1.290 57.019 55.803 -0.124 0.000 0.846 91 Q CB -0.290 28.411 28.738 -0.062 0.000 0.902 91 Q HN 0.315 nan 8.270 nan 0.000 0.421 92 D N 0.439 120.787 120.400 -0.087 0.000 2.117 92 D HA -0.078 4.693 4.640 0.217 0.000 0.198 92 D C 2.126 178.519 176.300 0.156 0.000 0.982 92 D CA 0.668 54.726 54.000 0.097 0.000 0.828 92 D CB -0.207 40.719 40.800 0.210 0.000 0.967 92 D HN 0.181 nan 8.370 nan 0.000 0.464 93 L N 0.536 121.640 121.223 -0.198 0.000 2.201 93 L HA -0.089 4.381 4.340 0.217 0.000 0.212 93 L C 2.377 179.041 176.870 -0.343 0.000 1.105 93 L CA 0.750 55.425 54.840 -0.276 0.000 0.775 93 L CB -0.308 41.214 42.059 -0.896 0.000 0.913 93 L HN -0.021 nan 8.230 nan 0.000 0.440 94 A N -0.310 122.166 122.820 -0.572 0.000 1.969 94 A HA -0.229 4.221 4.320 0.217 0.000 0.218 94 A C 2.094 179.685 177.584 0.012 0.000 1.169 94 A CA 1.187 53.084 52.037 -0.234 0.000 0.635 94 A CB -0.544 18.389 19.000 -0.112 0.000 0.810 94 A HN 0.422 nan 8.150 nan 0.000 0.445 95 F N -1.114 118.748 119.950 -0.146 0.000 2.118 95 F HA -0.030 4.627 4.527 0.217 0.000 0.293 95 F C 1.911 177.583 175.800 -0.214 0.000 1.102 95 F CA 1.287 59.152 58.000 -0.224 0.000 1.247 95 F CB -0.464 38.296 39.000 -0.399 0.000 1.017 95 F HN 0.336 nan 8.300 nan 0.000 0.475 96 W N -1.155 120.142 121.300 -0.005 0.000 2.388 96 W HA -0.155 4.636 4.660 0.217 0.000 0.294 96 W C 1.768 178.144 176.519 -0.239 0.000 1.212 96 W CA 1.320 58.584 57.345 -0.136 0.000 1.271 96 W CB -0.586 28.927 29.460 0.088 0.000 1.126 96 W HN 0.045 nan 8.180 nan 0.000 0.535 97 Y N -0.741 119.652 120.300 0.155 0.000 2.442 97 Y HA 0.396 5.077 4.550 0.218 0.000 0.250 97 Y C 1.339 177.303 175.900 0.107 0.000 1.113 97 Y CA 0.459 58.644 58.100 0.142 0.000 1.273 97 Y CB 0.348 38.932 38.460 0.207 0.000 1.138 97 Y HN -0.081 nan 8.280 nan 0.000 0.522 98 G N 0.404 109.322 108.800 0.197 0.000 2.655 98 G HA2 -0.191 3.900 3.960 0.217 0.000 0.680 98 G HA3 -0.191 3.900 3.960 0.217 0.000 0.680 98 G C -2.255 172.806 174.900 0.268 0.000 1.302 98 G CA -0.675 44.514 45.100 0.147 0.000 0.872 98 G HN -0.034 nan 8.290 nan 0.000 0.540 99 P HA -0.032 nan 4.420 nan 0.000 0.219 99 P C 1.427 178.810 177.300 0.138 0.000 1.146 99 P CA 1.266 64.484 63.100 0.198 0.000 0.808 99 P CB -0.003 31.757 31.700 0.100 0.000 0.779 100 R N -0.756 119.805 120.500 0.102 0.000 2.515 100 R HA 0.089 4.559 4.340 0.217 0.000 0.294 100 R C 1.698 177.981 176.300 -0.028 0.000 1.021 100 R CA -0.237 55.853 56.100 -0.017 0.000 1.081 100 R CB -0.534 29.768 30.300 0.004 0.000 1.263 100 R HN 0.413 nan 8.270 nan 0.000 0.557 101 W N 1.122 122.419 121.300 -0.006 0.000 2.308 101 W HA -0.243 4.547 4.660 0.216 0.000 0.301 101 W C 0.758 177.175 176.519 -0.170 0.000 1.220 101 W CA 0.796 58.105 57.345 -0.060 0.000 1.240 101 W CB -0.685 28.742 29.460 -0.056 0.000 1.142 101 W HN 0.134 nan 8.180 nan 0.000 0.521 102 Q N 0.991 120.226 119.800 -0.941 0.000 2.291 102 Q HA -0.150 4.320 4.340 0.217 0.000 0.206 102 Q C 1.960 177.739 176.000 -0.368 0.000 0.976 102 Q CA 1.933 57.209 55.803 -0.877 0.000 0.875 102 Q CB -0.168 27.914 28.738 -1.094 0.000 0.927 102 Q HN 0.620 nan 8.270 nan 0.000 0.450 103 E N -0.187 119.861 120.200 -0.253 0.000 2.140 103 E HA -0.083 4.397 4.350 0.217 0.000 0.191 103 E C 2.002 178.571 176.600 -0.052 0.000 0.973 103 E CA 1.093 57.420 56.400 -0.122 0.000 0.829 103 E CB 0.296 29.942 29.700 -0.090 0.000 0.781 103 E HN 0.247 nan 8.360 nan 0.000 0.466 104 V N 0.140 120.038 119.914 -0.027 0.000 3.471 104 V HA 0.167 4.418 4.120 0.217 0.000 0.258 104 V C 1.134 177.218 176.094 -0.016 0.000 1.192 104 V CA -0.341 61.980 62.300 0.035 0.000 1.116 104 V CB -0.815 31.087 31.823 0.132 0.000 0.792 104 V HN 0.155 nan 8.190 nan 0.000 0.459 105 I N 1.049 121.505 120.570 -0.190 0.000 2.815 105 I HA 0.339 4.639 4.170 0.217 0.000 0.291 105 I C -1.633 174.466 176.117 -0.030 0.000 1.209 105 I CA -1.409 59.655 61.300 -0.393 0.000 1.431 105 I CB -0.366 37.375 38.000 -0.431 0.000 1.351 105 I HN 0.080 nan 8.210 nan 0.000 0.585 106 P HA 0.106 nan 4.420 nan 0.000 0.277 106 P C -1.417 176.060 177.300 0.295 0.000 1.240 106 P CA 0.044 63.242 63.100 0.162 0.000 0.798 106 P CB 0.766 32.560 31.700 0.158 0.000 0.979 107 Y N 1.579 121.880 120.300 0.001 0.000 2.541 107 Y HA 0.239 4.918 4.550 0.215 0.000 0.350 107 Y C -0.201 175.618 175.900 -0.134 0.000 1.075 107 Y CA -0.956 57.022 58.100 -0.205 0.000 1.302 107 Y CB 0.174 38.448 38.460 -0.309 0.000 1.094 107 Y HN 0.394 nan 8.280 nan 0.000 0.579 108 T N 2.281 116.765 114.554 -0.117 0.000 2.849 108 T HA 0.365 4.846 4.350 0.217 0.000 0.284 108 T C -2.011 172.516 174.700 -0.290 0.000 1.004 108 T CA -1.811 60.190 62.100 -0.165 0.000 1.021 108 T CB 1.845 70.681 68.868 -0.052 0.000 1.013 108 T HN 0.258 nan 8.240 nan 0.000 0.527 109 P HA -0.043 nan 4.420 nan 0.000 0.215 109 P C 1.670 178.880 177.300 -0.150 0.000 1.153 109 P CA 1.655 64.640 63.100 -0.191 0.000 0.853 109 P CB -0.312 31.318 31.700 -0.117 0.000 0.788 110 A N -1.314 121.446 122.820 -0.101 0.000 1.972 110 A HA -0.183 4.267 4.320 0.217 0.000 0.219 110 A C 2.127 179.684 177.584 -0.045 0.000 1.169 110 A CA 1.732 53.727 52.037 -0.069 0.000 0.635 110 A CB -1.368 17.598 19.000 -0.057 0.000 0.810 110 A HN 0.132 nan 8.150 nan 0.000 0.446 111 M N -1.004 118.560 119.600 -0.060 0.000 2.200 111 M HA -0.171 4.440 4.480 0.217 0.000 0.265 111 M C 2.283 178.589 176.300 0.010 0.000 1.066 111 M CA 1.421 56.727 55.300 0.010 0.000 1.127 111 M CB -0.321 32.324 32.600 0.076 0.000 1.379 111 M HN 0.468 nan 8.290 nan 0.000 0.420 112 Q N -0.369 119.319 119.800 -0.187 0.000 2.224 112 Q HA -0.133 4.337 4.340 0.217 0.000 0.203 112 Q C 2.063 178.036 176.000 -0.045 0.000 0.970 112 Q CA 1.028 56.720 55.803 -0.185 0.000 0.865 112 Q CB -0.197 28.289 28.738 -0.420 0.000 0.922 112 Q HN 0.447 nan 8.270 nan 0.000 0.445 113 R N -0.372 120.103 120.500 -0.042 0.000 2.075 113 R HA -0.172 4.298 4.340 0.217 0.000 0.232 113 R C 1.983 178.306 176.300 0.038 0.000 1.126 113 R CA 1.065 57.154 56.100 -0.017 0.000 0.963 113 R CB -0.124 30.151 30.300 -0.042 0.000 0.858 113 R HN 0.227 nan 8.270 nan 0.000 0.435 114 Y N 0.726 120.964 120.300 -0.104 0.000 2.114 114 Y HA -0.178 4.496 4.550 0.207 0.000 0.284 114 Y C 2.101 177.905 175.900 -0.160 0.000 1.143 114 Y CA 1.235 59.256 58.100 -0.131 0.000 1.135 114 Y CB -0.618 37.751 38.460 -0.151 0.000 0.980 114 Y HN -0.171 nan 8.280 nan 0.000 0.499 115 V N 0.877 120.826 119.914 0.058 0.000 2.392 115 V HA -0.337 3.913 4.120 0.217 0.000 0.249 115 V C 2.469 178.529 176.094 -0.058 0.000 1.059 115 V CA 2.349 64.599 62.300 -0.082 0.000 1.051 115 V CB -0.682 31.163 31.823 0.037 0.000 0.658 115 V HN 0.346 nan 8.190 nan 0.000 0.455 116 K N 0.227 120.650 120.400 0.037 0.000 2.057 116 K HA -0.236 4.215 4.320 0.217 0.000 0.206 116 K C 2.364 178.978 176.600 0.024 0.000 1.050 116 K CA 1.553 57.876 56.287 0.061 0.000 0.935 116 K CB -0.122 32.401 32.500 0.039 0.000 0.715 116 K HN 0.232 nan 8.250 nan 0.000 0.439 117 R N 1.288 121.784 120.500 -0.007 0.000 2.096 117 R HA -0.016 4.454 4.340 0.217 0.000 0.235 117 R C 2.098 178.330 176.300 -0.114 0.000 1.127 117 R CA 1.280 57.364 56.100 -0.028 0.000 0.968 117 R CB -0.691 29.600 30.300 -0.016 0.000 0.861 117 R HN 0.292 nan 8.270 nan 0.000 0.440 118 L N -0.505 120.588 121.223 -0.217 0.000 1.994 118 L HA -0.222 4.248 4.340 0.217 0.000 0.208 118 L C 2.434 179.166 176.870 -0.229 0.000 1.071 118 L CA 1.574 56.191 54.840 -0.370 0.000 0.745 118 L CB -0.691 41.100 42.059 -0.447 0.000 0.892 118 L HN 0.345 nan 8.230 nan 0.000 0.431 119 H N -0.384 118.631 119.070 -0.092 0.000 2.423 119 H HA -0.134 4.553 4.556 0.218 0.000 0.297 119 H C 2.198 177.499 175.328 -0.045 0.000 1.075 119 H CA 1.220 57.230 56.048 -0.063 0.000 1.342 119 H CB 0.061 29.796 29.762 -0.044 0.000 1.395 119 H HN 0.437 nan 8.280 nan 0.000 0.530 120 E N 0.028 120.275 120.200 0.078 0.000 2.028 120 E HA -0.102 4.378 4.350 0.217 0.000 0.191 120 E C 2.400 179.022 176.600 0.036 0.000 0.988 120 E CA 0.980 57.408 56.400 0.047 0.000 0.799 120 E CB 0.181 29.902 29.700 0.035 0.000 0.755 120 E HN 0.073 nan 8.360 nan 0.000 0.447 121 V N 0.367 120.296 119.914 0.025 0.000 2.343 121 V HA -0.202 4.049 4.120 0.217 0.000 0.247 121 V C 2.246 178.360 176.094 0.033 0.000 1.051 121 V CA 1.985 64.314 62.300 0.048 0.000 1.036 121 V CB -0.754 31.122 31.823 0.090 0.000 0.654 121 V HN 0.451 nan 8.190 nan 0.000 0.451 122 G N -0.848 107.955 108.800 0.006 0.000 2.471 122 G HA2 -0.174 3.916 3.960 0.217 0.000 0.219 122 G HA3 -0.174 3.916 3.960 0.217 0.000 0.219 122 G C 1.743 176.649 174.900 0.010 0.000 1.125 122 G CA 0.396 45.493 45.100 -0.006 0.000 0.775 122 G HN 0.465 nan 8.290 nan 0.000 0.548 123 R N -0.850 119.666 120.500 0.026 0.000 2.250 123 R HA 0.119 4.589 4.340 0.217 0.000 0.194 123 R C 1.975 178.283 176.300 0.014 0.000 0.927 123 R CA 1.273 57.382 56.100 0.016 0.000 1.052 123 R CB 0.403 30.712 30.300 0.015 0.000 1.055 123 R HN 0.408 nan 8.270 nan 0.000 0.537 124 T N -3.189 111.377 114.554 0.021 0.000 3.087 124 T HA 0.242 4.722 4.350 0.217 0.000 0.283 124 T C 0.289 175.006 174.700 0.028 0.000 0.956 124 T CA -0.377 61.736 62.100 0.021 0.000 0.894 124 T CB 0.537 69.416 68.868 0.019 0.000 1.160 124 T HN 0.007 nan 8.240 nan 0.000 0.532 125 E N 1.318 121.540 120.200 0.037 0.000 4.230 125 E HA 0.209 4.690 4.350 0.217 0.000 0.218 125 E C -2.472 174.166 176.600 0.062 0.000 1.140 125 E CA -1.584 54.846 56.400 0.049 0.000 1.405 125 E CB 1.467 31.201 29.700 0.058 0.000 1.193 125 E HN 0.170 nan 8.360 nan 0.000 0.423 126 P HA -0.288 nan 4.420 nan 0.000 0.218 126 P C 1.402 178.766 177.300 0.108 0.000 1.152 126 P CA 1.335 64.471 63.100 0.060 0.000 0.857 126 P CB 0.156 31.883 31.700 0.045 0.000 0.787 127 E N -0.165 120.093 120.200 0.096 0.000 2.472 127 E HA -0.125 4.355 4.350 0.217 0.000 0.200 127 E C 1.455 178.130 176.600 0.125 0.000 1.046 127 E CA 0.945 57.409 56.400 0.107 0.000 0.871 127 E CB -0.981 28.762 29.700 0.071 0.000 0.806 127 E HN 0.345 nan 8.360 nan 0.000 0.533 128 L N -0.038 121.265 121.223 0.133 0.000 2.616 128 L HA 0.119 4.589 4.340 0.217 0.000 0.229 128 L C 2.087 179.092 176.870 0.225 0.000 1.110 128 L CA -0.190 54.739 54.840 0.148 0.000 0.884 128 L CB -0.098 42.038 42.059 0.129 0.000 1.115 128 L HN 0.066 nan 8.230 nan 0.000 0.481 129 L N 0.249 121.617 121.223 0.241 0.000 2.079 129 L HA -0.181 4.290 4.340 0.217 0.000 0.210 129 L C 2.398 179.532 176.870 0.439 0.000 1.081 129 L CA 1.570 56.577 54.840 0.278 0.000 0.752 129 L CB -0.467 41.642 42.059 0.084 0.000 0.896 129 L HN 0.046 nan 8.230 nan 0.000 0.433 130 V N -0.352 119.858 119.914 0.493 0.000 2.688 130 V HA -0.276 3.974 4.120 0.217 0.000 0.256 130 V C 2.506 178.833 176.094 0.389 0.000 1.084 130 V CA 1.705 64.301 62.300 0.493 0.000 1.103 130 V CB -0.547 31.440 31.823 0.273 0.000 0.688 130 V HN 0.587 nan 8.190 nan 0.000 0.480 131 A N -1.617 121.360 122.820 0.262 0.000 1.968 131 A HA -0.169 4.281 4.320 0.217 0.000 0.217 131 A C 2.056 179.715 177.584 0.126 0.000 1.169 131 A CA 1.566 53.699 52.037 0.159 0.000 0.638 131 A CB -0.665 18.337 19.000 0.004 0.000 0.812 131 A HN 0.750 nan 8.150 nan 0.000 0.446 132 H N -0.948 118.262 119.070 0.234 0.000 2.415 132 H HA 0.157 4.832 4.556 0.197 0.000 0.297 132 H C 2.530 177.954 175.328 0.159 0.000 1.048 132 H CA 1.086 57.223 56.048 0.148 0.000 1.365 132 H CB -0.185 29.629 29.762 0.086 0.000 1.421 132 H HN 0.521 nan 8.280 nan 0.000 0.533 133 A N 1.027 124.116 122.820 0.448 0.000 1.930 133 A HA -0.214 4.237 4.320 0.217 0.000 0.217 133 A C 2.237 180.128 177.584 0.512 0.000 1.175 133 A CA 1.363 53.732 52.037 0.554 0.000 0.627 133 A CB -0.883 18.690 19.000 0.955 0.000 0.815 133 A HN 0.457 nan 8.150 nan 0.000 0.443 134 Y N 1.251 121.777 120.300 0.377 0.000 2.089 134 Y HA -0.195 4.481 4.550 0.210 0.000 0.282 134 Y C 2.581 178.584 175.900 0.171 0.000 1.139 134 Y CA 2.438 60.715 58.100 0.295 0.000 1.123 134 Y CB -0.991 37.630 38.460 0.270 0.000 0.980 134 Y HN 0.271 nan 8.280 nan 0.000 0.493 135 T N 1.714 116.208 114.554 -0.100 0.000 2.665 135 T HA -0.177 4.303 4.350 0.217 0.000 0.268 135 T C 1.981 176.533 174.700 -0.246 0.000 1.035 135 T CA 1.717 63.631 62.100 -0.310 0.000 1.151 135 T CB -0.163 68.554 68.868 -0.252 0.000 0.862 135 T HN 0.266 nan 8.240 nan 0.000 0.438 136 R N -0.264 120.157 120.500 -0.132 0.000 2.054 136 R HA 0.035 4.506 4.340 0.217 0.000 0.223 136 R C 2.380 178.715 176.300 0.059 0.000 1.176 136 R CA 1.217 57.247 56.100 -0.116 0.000 0.934 136 R CB -0.997 29.086 30.300 -0.362 0.000 0.828 136 R HN 0.398 nan 8.270 nan 0.000 0.441 137 Y N 1.286 121.686 120.300 0.166 0.000 2.053 137 Y HA -0.239 4.433 4.550 0.203 0.000 0.277 137 Y C 2.416 178.254 175.900 -0.103 0.000 1.159 137 Y CA 1.235 59.394 58.100 0.099 0.000 1.125 137 Y CB -0.889 37.601 38.460 0.050 0.000 0.969 137 Y HN 0.001 nan 8.280 nan 0.000 0.492 138 L N -0.443 120.768 121.223 -0.021 0.000 2.093 138 L HA -0.090 4.381 4.340 0.217 0.000 0.208 138 L C 2.583 179.399 176.870 -0.090 0.000 1.085 138 L CA 1.954 56.717 54.840 -0.129 0.000 0.755 138 L CB -1.286 40.672 42.059 -0.169 0.000 0.904 138 L HN 0.296 nan 8.230 nan 0.000 0.435 139 G N -1.234 107.511 108.800 -0.091 0.000 2.421 139 G HA2 -0.250 3.840 3.960 0.217 0.000 0.216 139 G HA3 -0.250 3.840 3.960 0.217 0.000 0.216 139 G C 1.247 176.206 174.900 0.097 0.000 1.171 139 G CA 0.811 45.916 45.100 0.008 0.000 0.775 139 G HN 0.339 nan 8.290 nan 0.000 0.543 140 D N -0.141 120.346 120.400 0.146 0.000 2.310 140 D HA -0.035 4.736 4.640 0.217 0.000 0.212 140 D C 2.261 178.661 176.300 0.166 0.000 0.965 140 D CA 0.307 54.444 54.000 0.228 0.000 0.879 140 D CB 0.145 41.145 40.800 0.333 0.000 0.921 140 D HN 0.270 nan 8.370 nan 0.000 0.510 141 L N 0.650 121.867 121.223 -0.011 0.000 2.127 141 L HA -0.050 4.421 4.340 0.217 0.000 0.203 141 L C 2.174 179.004 176.870 -0.066 0.000 1.080 141 L CA 1.292 56.005 54.840 -0.212 0.000 0.768 141 L CB -0.389 41.388 42.059 -0.469 0.000 0.924 141 L HN -0.043 nan 8.230 nan 0.000 0.444 142 S N -1.932 113.759 115.700 -0.015 0.000 2.446 142 S HA 0.113 4.714 4.470 0.217 0.000 0.225 142 S C 1.706 176.346 174.600 0.066 0.000 1.016 142 S CA 0.396 58.607 58.200 0.019 0.000 0.943 142 S CB -0.411 62.800 63.200 0.018 0.000 0.786 142 S HN 0.385 nan 8.310 nan 0.000 0.508 143 G N 0.347 109.212 108.800 0.109 0.000 3.159 143 G HA2 0.444 4.535 3.960 0.217 0.000 0.232 143 G HA3 0.444 4.535 3.960 0.217 0.000 0.232 143 G C 1.124 176.134 174.900 0.183 0.000 1.116 143 G CA 0.198 45.386 45.100 0.146 0.000 0.767 143 G HN 0.541 nan 8.290 nan 0.000 0.547 144 G N 1.507 110.430 108.800 0.205 0.000 2.491 144 G HA2 -0.286 3.804 3.960 0.217 0.000 0.218 144 G HA3 -0.286 3.804 3.960 0.217 0.000 0.218 144 G C 1.671 176.722 174.900 0.252 0.000 1.180 144 G CA 1.433 46.720 45.100 0.311 0.000 0.774 144 G HN 0.465 nan 8.290 nan 0.000 0.562 145 Q N 0.222 120.117 119.800 0.157 0.000 2.045 145 Q HA -0.115 4.356 4.340 0.217 0.000 0.206 145 Q C 2.886 178.925 176.000 0.065 0.000 0.991 145 Q CA 2.155 58.016 55.803 0.096 0.000 0.851 145 Q CB -1.017 27.762 28.738 0.069 0.000 0.911 145 Q HN 0.571 nan 8.270 nan 0.000 0.418 146 V N -1.344 118.618 119.914 0.080 0.000 2.343 146 V HA -0.210 4.040 4.120 0.217 0.000 0.247 146 V C 1.887 178.031 176.094 0.085 0.000 1.051 146 V CA 1.689 64.033 62.300 0.073 0.000 1.036 146 V CB -0.709 31.165 31.823 0.084 0.000 0.654 146 V HN 0.361 nan 8.190 nan 0.000 0.451 147 L N 0.011 121.301 121.223 0.112 0.000 2.093 147 L HA -0.081 4.390 4.340 0.217 0.000 0.208 147 L C 2.856 179.723 176.870 -0.004 0.000 1.085 147 L CA 2.228 57.152 54.840 0.141 0.000 0.755 147 L CB -0.692 41.486 42.059 0.199 0.000 0.904 147 L HN 0.389 nan 8.230 nan 0.000 0.435 148 K N 1.203 121.466 120.400 -0.228 0.000 2.062 148 K HA -0.222 4.228 4.320 0.217 0.000 0.205 148 K C 2.252 178.728 176.600 -0.206 0.000 1.051 148 K CA 1.418 57.411 56.287 -0.491 0.000 0.941 148 K CB 0.095 32.354 32.500 -0.401 0.000 0.719 148 K HN 0.022 nan 8.250 nan 0.000 0.440 149 K N 1.730 122.076 120.400 -0.091 0.000 2.034 149 K HA -0.182 4.268 4.320 0.217 0.000 0.214 149 K C 1.771 178.328 176.600 -0.072 0.000 1.051 149 K CA 2.135 58.387 56.287 -0.058 0.000 0.931 149 K CB -0.615 31.874 32.500 -0.018 0.000 0.715 149 K HN 0.301 nan 8.250 nan 0.000 0.446 150 I N 0.899 121.445 120.570 -0.041 0.000 2.058 150 I HA -0.294 4.006 4.170 0.217 0.000 0.235 150 I C 2.536 178.540 176.117 -0.188 0.000 1.053 150 I CA 1.414 62.671 61.300 -0.071 0.000 1.313 150 I CB -0.955 37.060 38.000 0.026 0.000 1.039 150 I HN 0.407 nan 8.210 nan 0.000 0.396 151 A N 1.380 124.063 122.820 -0.229 0.000 1.909 151 A HA -0.355 4.096 4.320 0.217 0.000 0.221 151 A C 2.268 179.629 177.584 -0.371 0.000 1.223 151 A CA 2.816 54.600 52.037 -0.421 0.000 0.658 151 A CB -1.369 17.417 19.000 -0.357 0.000 0.831 151 A HN 0.740 nan 8.150 nan 0.000 0.462 152 Q N -1.712 117.931 119.800 -0.262 0.000 2.364 152 Q HA -0.169 4.301 4.340 0.217 0.000 0.209 152 Q C 1.482 177.399 176.000 -0.139 0.000 0.977 152 Q CA 1.430 57.126 55.803 -0.178 0.000 0.885 152 Q CB -0.139 28.526 28.738 -0.122 0.000 0.941 152 Q HN 0.523 nan 8.270 nan 0.000 0.464 153 K N 0.983 121.296 120.400 -0.146 0.000 2.078 153 K HA 0.142 4.592 4.320 0.217 0.000 0.203 153 K C 2.103 178.628 176.600 -0.126 0.000 1.043 153 K CA 1.119 57.338 56.287 -0.113 0.000 0.960 153 K CB -0.479 31.962 32.500 -0.099 0.000 0.761 153 K HN 0.249 nan 8.250 nan 0.000 0.448 154 A N 0.999 123.714 122.820 -0.175 0.000 2.121 154 A HA -0.064 4.386 4.320 0.217 0.000 0.218 154 A C 1.967 179.450 177.584 -0.167 0.000 1.154 154 A CA 0.990 52.917 52.037 -0.183 0.000 0.679 154 A CB -0.255 18.590 19.000 -0.259 0.000 0.795 154 A HN 0.092 nan 8.150 nan 0.000 0.458 155 L N -0.958 120.162 121.223 -0.172 0.000 2.354 155 L HA 0.096 4.567 4.340 0.217 0.000 0.212 155 L C 0.673 177.525 176.870 -0.030 0.000 1.091 155 L CA 1.285 56.061 54.840 -0.106 0.000 0.828 155 L CB -0.456 41.521 42.059 -0.136 0.000 0.973 155 L HN 0.562 nan 8.230 nan 0.000 0.461 156 D N 0.360 120.731 120.400 -0.049 0.000 2.720 156 D HA -0.225 4.545 4.640 0.217 0.000 0.229 156 D C 0.204 176.506 176.300 0.003 0.000 1.198 156 D CA 0.722 54.705 54.000 -0.028 0.000 0.639 156 D CB -0.763 40.019 40.800 -0.029 0.000 1.003 156 D HN 0.382 nan 8.370 nan 0.000 0.411 157 L N -2.668 118.567 121.223 0.019 0.000 2.475 157 L HA 0.657 5.128 4.340 0.217 0.000 0.253 157 L C -0.786 176.090 176.870 0.011 0.000 1.198 157 L CA -1.460 53.410 54.840 0.049 0.000 0.814 157 L CB -0.428 41.676 42.059 0.076 0.000 1.134 157 L HN -0.116 nan 8.230 nan 0.000 0.478 158 P HA 0.037 nan 4.420 nan 0.000 0.330 158 P C -0.271 177.008 177.300 -0.035 0.000 1.377 158 P CA -0.269 62.834 63.100 0.004 0.000 0.793 158 P CB 0.245 31.964 31.700 0.032 0.000 1.813 159 S N -1.491 114.185 115.700 -0.039 0.000 2.569 159 S HA 0.134 4.735 4.470 0.217 0.000 0.215 159 S C 0.753 175.312 174.600 -0.068 0.000 1.096 159 S CA -0.326 57.837 58.200 -0.063 0.000 1.183 159 S CB -0.448 62.725 63.200 -0.044 0.000 1.324 159 S HN 0.440 nan 8.310 nan 0.000 0.421 160 S N 0.653 116.298 115.700 -0.092 0.000 2.593 160 S HA 0.334 4.934 4.470 0.217 0.000 0.217 160 S C 1.425 175.941 174.600 -0.141 0.000 0.966 160 S CA 0.149 58.302 58.200 -0.077 0.000 0.914 160 S CB -0.174 63.031 63.200 0.008 0.000 0.776 160 S HN 1.064 nan 8.310 nan 0.000 0.523 161 G N 1.906 110.600 108.800 -0.176 0.000 2.295 161 G HA2 -0.225 3.865 3.960 0.217 0.000 0.287 161 G HA3 -0.225 3.865 3.960 0.217 0.000 0.287 161 G C -0.286 174.474 174.900 -0.233 0.000 1.055 161 G CA 0.455 45.454 45.100 -0.168 0.000 0.922 161 G HN 0.971 nan 8.290 nan 0.000 0.503 162 E N -3.007 116.937 120.200 -0.426 0.000 2.403 162 E HA 0.554 5.034 4.350 0.217 0.000 0.280 162 E C 0.541 176.556 176.600 -0.977 0.000 1.101 162 E CA -0.685 55.408 56.400 -0.511 0.000 0.856 162 E CB 1.022 30.501 29.700 -0.369 0.000 1.303 162 E HN 1.660 nan 8.360 nan 0.000 0.441 163 G N 0.483 108.946 108.800 -0.562 0.000 2.255 163 G HA2 -0.188 3.902 3.960 0.217 0.000 0.196 163 G HA3 -0.188 3.902 3.960 0.217 0.000 0.196 163 G C 0.371 175.482 174.900 0.351 0.000 0.998 163 G CA 0.128 45.010 45.100 -0.363 0.000 0.656 163 G HN 0.383 nan 8.290 nan 0.000 0.490 164 L N 0.497 121.842 121.223 0.203 0.000 3.229 164 L HA 0.513 4.984 4.340 0.217 0.000 0.286 164 L C 2.362 179.412 176.870 0.300 0.000 1.239 164 L CA 0.488 55.592 54.840 0.440 0.000 1.035 164 L CB 0.509 42.793 42.059 0.374 0.000 1.408 164 L HN 0.228 nan 8.230 nan 0.000 0.593 165 A N 0.638 123.532 122.820 0.124 0.000 1.986 165 A HA -0.274 4.177 4.320 0.217 0.000 0.220 165 A C 1.991 179.530 177.584 -0.074 0.000 1.171 165 A CA 1.601 53.641 52.037 0.005 0.000 0.640 165 A CB -0.574 18.398 19.000 -0.047 0.000 0.811 165 A HN 0.499 nan 8.150 nan 0.000 0.451 166 F N -0.141 119.688 119.950 -0.201 0.000 2.154 166 F HA -0.189 4.466 4.527 0.213 0.000 0.301 166 F C 1.423 176.862 175.800 -0.601 0.000 1.087 166 F CA 1.505 59.219 58.000 -0.478 0.000 1.274 166 F CB -0.377 38.276 39.000 -0.578 0.000 1.009 166 F HN 0.208 nan 8.300 nan 0.000 0.485 167 F N 0.056 119.898 119.950 -0.179 0.000 2.811 167 F HA 0.118 4.776 4.527 0.219 0.000 0.301 167 F C 0.680 176.367 175.800 -0.188 0.000 1.151 167 F CA 0.470 58.348 58.000 -0.203 0.000 1.412 167 F CB -0.630 38.422 39.000 0.087 0.000 1.113 167 F HN -0.282 nan 8.300 nan 0.000 0.579 168 T N 0.384 114.834 114.554 -0.173 0.000 2.809 168 T HA 0.341 4.822 4.350 0.217 0.000 0.284 168 T C -0.798 173.734 174.700 -0.280 0.000 0.992 168 T CA -0.341 61.697 62.100 -0.103 0.000 0.957 168 T CB 0.562 69.401 68.868 -0.048 0.000 0.942 168 T HN -0.249 nan 8.240 nan 0.000 0.439 169 F N 5.609 125.432 119.950 -0.212 0.000 2.334 169 F HA 0.290 4.946 4.527 0.215 0.000 0.365 169 F C -0.889 174.790 175.800 -0.202 0.000 1.124 169 F CA -2.288 55.555 58.000 -0.261 0.000 1.166 169 F CB 1.120 39.937 39.000 -0.306 0.000 1.355 169 F HN 0.411 nan 8.300 nan 0.000 0.532 170 P HA -0.151 nan 4.420 nan 0.000 0.218 170 P C 0.201 177.476 177.300 -0.043 0.000 1.149 170 P CA 1.388 64.455 63.100 -0.056 0.000 0.817 170 P CB 0.232 31.886 31.700 -0.075 0.000 0.785 171 N N -0.457 118.212 118.700 -0.053 0.000 2.370 171 N HA 0.168 5.038 4.740 0.217 0.000 0.198 171 N C 0.197 175.649 175.510 -0.097 0.000 1.156 171 N CA -0.090 52.930 53.050 -0.049 0.000 0.839 171 N CB -0.081 38.393 38.487 -0.022 0.000 0.989 171 N HN 0.224 nan 8.380 nan 0.000 0.468 172 I N 0.519 121.016 120.570 -0.121 0.000 2.411 172 I HA 0.261 4.562 4.170 0.217 0.000 0.284 172 I C 0.776 176.843 176.117 -0.085 0.000 1.012 172 I CA -0.490 60.702 61.300 -0.181 0.000 1.119 172 I CB 1.706 39.488 38.000 -0.363 0.000 1.261 172 I HN 0.012 nan 8.210 nan 0.000 0.448 173 A N 4.160 126.953 122.820 -0.045 0.000 1.872 173 A HA -0.035 4.416 4.320 0.217 0.000 0.214 173 A C 1.211 178.786 177.584 -0.015 0.000 1.187 173 A CA 1.103 53.129 52.037 -0.019 0.000 0.614 173 A CB 0.039 19.038 19.000 -0.002 0.000 0.826 173 A HN 0.552 nan 8.150 nan 0.000 0.442 174 S N -1.778 113.919 115.700 -0.006 0.000 2.596 174 S HA 0.563 5.163 4.470 0.217 0.000 0.318 174 S C 0.759 175.362 174.600 0.006 0.000 1.097 174 S CA -0.047 58.154 58.200 0.002 0.000 1.080 174 S CB 1.319 64.527 63.200 0.013 0.000 0.991 174 S HN 0.752 nan 8.310 nan 0.000 0.471 175 A N 3.919 126.727 122.820 -0.018 0.000 1.908 175 A HA -0.072 4.378 4.320 0.217 0.000 0.218 175 A C 2.275 179.867 177.584 0.014 0.000 1.181 175 A CA 2.464 54.482 52.037 -0.031 0.000 0.627 175 A CB -1.597 17.369 19.000 -0.057 0.000 0.818 175 A HN 1.011 nan 8.150 nan 0.000 0.445 176 T N -1.538 113.020 114.554 0.008 0.000 2.674 176 T HA -0.161 4.320 4.350 0.217 0.000 0.265 176 T C 1.841 176.544 174.700 0.005 0.000 1.039 176 T CA 1.554 63.657 62.100 0.006 0.000 1.150 176 T CB -0.413 68.457 68.868 0.003 0.000 0.864 176 T HN 0.513 nan 8.240 nan 0.000 0.427 177 K N 0.178 120.586 120.400 0.013 0.000 2.103 177 K HA -0.018 4.433 4.320 0.217 0.000 0.207 177 K C 1.990 178.582 176.600 -0.014 0.000 1.048 177 K CA 1.516 57.804 56.287 0.003 0.000 0.930 177 K CB -0.410 32.100 32.500 0.016 0.000 0.716 177 K HN 0.392 nan 8.250 nan 0.000 0.444 178 F N 2.125 122.006 119.950 -0.115 0.000 2.206 178 F HA -0.115 4.540 4.527 0.214 0.000 0.298 178 F C 2.238 177.945 175.800 -0.155 0.000 1.090 178 F CA 1.246 59.141 58.000 -0.175 0.000 1.323 178 F CB 0.047 38.907 39.000 -0.234 0.000 1.028 178 F HN -0.206 nan 8.300 nan 0.000 0.492 179 K N 0.585 120.940 120.400 -0.075 0.000 2.009 179 K HA -0.219 4.231 4.320 0.217 0.000 0.210 179 K C 2.093 178.623 176.600 -0.116 0.000 1.049 179 K CA 2.076 58.309 56.287 -0.089 0.000 0.929 179 K CB -0.424 32.069 32.500 -0.012 0.000 0.714 179 K HN 0.386 nan 8.250 nan 0.000 0.440 180 Q N -0.249 119.494 119.800 -0.095 0.000 2.124 180 Q HA -0.148 4.322 4.340 0.217 0.000 0.202 180 Q C 2.001 177.924 176.000 -0.128 0.000 0.977 180 Q CA 1.361 57.118 55.803 -0.077 0.000 0.850 180 Q CB -0.213 28.494 28.738 -0.052 0.000 0.901 180 Q HN 0.272 nan 8.270 nan 0.000 0.429 181 L N -0.577 120.507 121.223 -0.231 0.000 2.056 181 L HA -0.180 4.291 4.340 0.217 0.000 0.207 181 L C 2.058 178.732 176.870 -0.326 0.000 1.078 181 L CA 1.782 56.452 54.840 -0.283 0.000 0.749 181 L CB -0.769 41.054 42.059 -0.393 0.000 0.901 181 L HN 0.157 nan 8.230 nan 0.000 0.433 182 Y N 0.648 120.554 120.300 -0.657 0.000 2.145 182 Y HA -0.224 4.450 4.550 0.206 0.000 0.286 182 Y C 2.431 178.224 175.900 -0.178 0.000 1.145 182 Y CA 2.165 59.966 58.100 -0.499 0.000 1.148 182 Y CB -0.045 38.051 38.460 -0.606 0.000 0.981 182 Y HN 0.387 nan 8.280 nan 0.000 0.507 183 E N -0.737 119.482 120.200 0.032 0.000 2.038 183 E HA -0.283 4.197 4.350 0.217 0.000 0.195 183 E C 2.384 178.951 176.600 -0.054 0.000 1.000 183 E CA 1.499 57.916 56.400 0.029 0.000 0.803 183 E CB -0.486 29.236 29.700 0.037 0.000 0.750 183 E HN 0.419 nan 8.360 nan 0.000 0.448 184 S N 0.961 116.619 115.700 -0.071 0.000 2.368 184 S HA -0.253 4.348 4.470 0.217 0.000 0.226 184 S C 2.019 176.567 174.600 -0.086 0.000 1.044 184 S CA 1.340 59.499 58.200 -0.069 0.000 1.062 184 S CB -0.164 62.997 63.200 -0.066 0.000 0.931 184 S HN 0.108 nan 8.310 nan 0.000 0.440 185 R N 0.586 121.016 120.500 -0.117 0.000 2.127 185 R HA 0.012 4.483 4.340 0.217 0.000 0.238 185 R C 2.415 178.612 176.300 -0.171 0.000 1.134 185 R CA 1.598 57.617 56.100 -0.134 0.000 0.975 185 R CB -0.967 29.253 30.300 -0.134 0.000 0.865 185 R HN 0.598 nan 8.270 nan 0.000 0.447 186 M N 0.509 119.994 119.600 -0.192 0.000 2.156 186 M HA -0.093 4.517 4.480 0.217 0.000 0.264 186 M C 1.317 177.558 176.300 -0.099 0.000 1.067 186 M CA 1.278 56.485 55.300 -0.154 0.000 1.131 186 M CB -0.336 32.196 32.600 -0.114 0.000 1.368 186 M HN 0.018 nan 8.290 nan 0.000 0.416 187 N N 0.434 119.086 118.700 -0.081 0.000 2.520 187 N HA -0.079 4.792 4.740 0.217 0.000 0.185 187 N C 1.704 177.181 175.510 -0.054 0.000 1.068 187 N CA 1.487 54.501 53.050 -0.060 0.000 0.911 187 N CB -0.317 38.140 38.487 -0.049 0.000 0.961 187 N HN 0.406 nan 8.380 nan 0.000 0.446 188 S N -0.194 115.468 115.700 -0.063 0.000 2.501 188 S HA 0.115 4.715 4.470 0.217 0.000 0.220 188 S C 0.797 175.367 174.600 -0.051 0.000 0.997 188 S CA -0.341 57.828 58.200 -0.053 0.000 0.919 188 S CB -0.113 63.054 63.200 -0.055 0.000 0.778 188 S HN 0.114 nan 8.310 nan 0.000 0.523 189 L N 2.602 123.789 121.223 -0.060 0.000 2.462 189 L HA 0.225 4.696 4.340 0.217 0.000 0.272 189 L C 0.166 177.017 176.870 -0.031 0.000 1.166 189 L CA 0.186 54.996 54.840 -0.048 0.000 0.880 189 L CB 0.422 42.449 42.059 -0.053 0.000 1.142 189 L HN 0.359 nan 8.230 nan 0.000 0.473 190 E N 6.134 126.321 120.200 -0.022 0.000 2.200 190 E HA 0.524 5.005 4.350 0.217 0.000 0.283 190 E C -0.591 176.005 176.600 -0.007 0.000 1.015 190 E CA -0.351 56.041 56.400 -0.014 0.000 0.819 190 E CB 1.441 31.134 29.700 -0.012 0.000 1.081 190 E HN 0.464 nan 8.360 nan 0.000 0.397 191 M N -0.488 119.109 119.600 -0.005 0.000 2.465 191 M HA 0.346 4.956 4.480 0.217 0.000 0.284 191 M C -0.248 176.051 176.300 -0.000 0.000 1.212 191 M CA -1.182 54.118 55.300 0.001 0.000 0.910 191 M CB 1.614 34.217 32.600 0.005 0.000 1.725 191 M HN 0.322 nan 8.290 nan 0.000 0.477 192 T N -1.566 112.990 114.554 0.003 0.000 2.903 192 T HA 0.278 4.759 4.350 0.217 0.000 0.314 192 T C -2.100 172.601 174.700 0.001 0.000 1.078 192 T CA -0.698 61.403 62.100 0.002 0.000 1.114 192 T CB 0.142 69.012 68.868 0.004 0.000 0.987 192 T HN 0.582 nan 8.240 nan 0.000 0.548 193 P HA -0.017 nan 4.420 nan 0.000 0.221 193 P C 1.525 178.826 177.300 0.001 0.000 1.145 193 P CA 1.258 64.356 63.100 -0.002 0.000 0.795 193 P CB -0.231 31.468 31.700 -0.003 0.000 0.775 194 A N -0.545 122.277 122.820 0.003 0.000 1.845 194 A HA -0.166 4.284 4.320 0.217 0.000 0.215 194 A C 2.309 179.899 177.584 0.009 0.000 1.195 194 A CA 1.930 53.971 52.037 0.006 0.000 0.616 194 A CB -1.649 17.356 19.000 0.007 0.000 0.832 194 A HN -0.005 nan 8.150 nan 0.000 0.443 195 V N 0.439 120.360 119.914 0.011 0.000 2.287 195 V HA -0.317 3.933 4.120 0.217 0.000 0.248 195 V C 2.707 178.809 176.094 0.015 0.000 1.053 195 V CA 2.544 64.854 62.300 0.017 0.000 1.027 195 V CB -0.933 30.902 31.823 0.020 0.000 0.646 195 V HN 0.723 nan 8.190 nan 0.000 0.447 196 R N -0.266 120.238 120.500 0.007 0.000 2.103 196 R HA -0.271 4.199 4.340 0.217 0.000 0.242 196 R C 2.319 178.619 176.300 -0.001 0.000 1.142 196 R CA 2.078 58.177 56.100 -0.000 0.000 0.960 196 R CB -0.267 30.028 30.300 -0.008 0.000 0.858 196 R HN 0.439 nan 8.270 nan 0.000 0.439 197 Q N 0.071 119.872 119.800 0.002 0.000 2.119 197 Q HA -0.033 4.438 4.340 0.217 0.000 0.201 197 Q C 2.016 178.021 176.000 0.008 0.000 0.972 197 Q CA 1.566 57.370 55.803 0.002 0.000 0.847 197 Q CB 0.055 28.794 28.738 0.002 0.000 0.903 197 Q HN 0.322 nan 8.270 nan 0.000 0.433 198 R N -0.986 119.521 120.500 0.013 0.000 2.090 198 R HA -0.034 4.436 4.340 0.217 0.000 0.228 198 R C 2.110 178.424 176.300 0.023 0.000 1.110 198 R CA 1.098 57.210 56.100 0.020 0.000 0.973 198 R CB -0.194 30.121 30.300 0.025 0.000 0.869 198 R HN 0.132 nan 8.270 nan 0.000 0.440 199 V N 1.603 121.530 119.914 0.023 0.000 2.343 199 V HA -0.257 3.994 4.120 0.217 0.000 0.247 199 V C 2.299 178.402 176.094 0.015 0.000 1.051 199 V CA 1.454 63.770 62.300 0.026 0.000 1.036 199 V CB -0.366 31.471 31.823 0.023 0.000 0.654 199 V HN 0.254 nan 8.190 nan 0.000 0.451 200 I N -0.150 120.424 120.570 0.006 0.000 2.226 200 I HA -0.157 4.144 4.170 0.217 0.000 0.245 200 I C 2.601 178.732 176.117 0.023 0.000 1.100 200 I CA 1.482 62.786 61.300 0.008 0.000 1.374 200 I CB -1.234 36.764 38.000 -0.002 0.000 1.057 200 I HN 0.382 nan 8.210 nan 0.000 0.413 201 E N 0.641 120.851 120.200 0.017 0.000 2.047 201 E HA -0.240 4.240 4.350 0.217 0.000 0.191 201 E C 2.045 178.656 176.600 0.018 0.000 0.987 201 E CA 1.018 57.429 56.400 0.019 0.000 0.799 201 E CB -0.294 29.416 29.700 0.016 0.000 0.752 201 E HN 0.380 nan 8.360 nan 0.000 0.449 202 E N 0.995 121.198 120.200 0.006 0.000 2.171 202 E HA -0.154 4.327 4.350 0.217 0.000 0.197 202 E C 1.778 178.316 176.600 -0.103 0.000 0.997 202 E CA 1.330 57.707 56.400 -0.039 0.000 0.810 202 E CB -0.252 29.428 29.700 -0.034 0.000 0.738 202 E HN 0.229 nan 8.360 nan 0.000 0.467 203 A N 0.592 123.411 122.820 -0.002 0.000 1.898 203 A HA -0.172 4.278 4.320 0.217 0.000 0.216 203 A C 2.019 179.749 177.584 0.244 0.000 1.181 203 A CA 1.630 53.738 52.037 0.119 0.000 0.620 203 A CB -0.344 18.803 19.000 0.246 0.000 0.819 203 A HN 0.186 nan 8.150 nan 0.000 0.442 204 K N -0.703 119.795 120.400 0.164 0.000 2.057 204 K HA -0.106 4.344 4.320 0.217 0.000 0.207 204 K C 2.074 178.753 176.600 0.131 0.000 1.049 204 K CA 1.745 58.125 56.287 0.155 0.000 0.931 204 K CB -0.489 32.044 32.500 0.054 0.000 0.714 204 K HN 0.465 nan 8.250 nan 0.000 0.440 205 T N 1.325 115.908 114.554 0.047 0.000 2.720 205 T HA -0.171 4.309 4.350 0.217 0.000 0.268 205 T C 2.027 176.691 174.700 -0.059 0.000 1.037 205 T CA 1.410 63.507 62.100 -0.004 0.000 1.144 205 T CB -0.302 68.562 68.868 -0.006 0.000 0.864 205 T HN 0.346 nan 8.240 nan 0.000 0.444 206 A N 1.115 123.879 122.820 -0.093 0.000 1.873 206 A HA -0.091 4.359 4.320 0.217 0.000 0.218 206 A C 1.996 179.410 177.584 -0.283 0.000 1.193 206 A CA 1.629 53.533 52.037 -0.221 0.000 0.629 206 A CB -1.171 17.675 19.000 -0.258 0.000 0.826 206 A HN 0.475 nan 8.150 nan 0.000 0.447 207 F N 0.016 119.886 119.950 -0.133 0.000 2.161 207 F HA -0.151 4.502 4.527 0.210 0.000 0.300 207 F C 2.129 177.831 175.800 -0.165 0.000 1.089 207 F CA 1.517 59.447 58.000 -0.116 0.000 1.282 207 F CB -0.441 38.538 39.000 -0.035 0.000 1.010 207 F HN 0.105 nan 8.300 nan 0.000 0.485 208 L N -0.690 120.547 121.223 0.024 0.000 2.141 208 L HA -0.208 4.262 4.340 0.217 0.000 0.209 208 L C 2.248 179.011 176.870 -0.178 0.000 1.094 208 L CA 0.919 55.728 54.840 -0.051 0.000 0.763 208 L CB -0.701 41.338 42.059 -0.032 0.000 0.908 208 L HN 0.188 nan 8.230 nan 0.000 0.437 209 L N -0.454 120.578 121.223 -0.319 0.000 2.201 209 L HA -0.142 4.328 4.340 0.217 0.000 0.212 209 L C 2.305 178.864 176.870 -0.518 0.000 1.105 209 L CA 0.829 55.375 54.840 -0.489 0.000 0.775 209 L CB -0.485 41.042 42.059 -0.888 0.000 0.913 209 L HN 0.381 nan 8.230 nan 0.000 0.440 210 N N 0.182 118.561 118.700 -0.536 0.000 2.207 210 N HA -0.049 4.822 4.740 0.217 0.000 0.182 210 N C 1.974 176.959 175.510 -0.875 0.000 1.020 210 N CA 1.135 53.786 53.050 -0.666 0.000 0.858 210 N CB 0.125 38.260 38.487 -0.586 0.000 0.991 210 N HN 0.298 nan 8.380 nan 0.000 0.427 211 I N 2.249 122.572 120.570 -0.412 0.000 2.179 211 I HA -0.298 4.002 4.170 0.217 0.000 0.242 211 I C 2.585 178.650 176.117 -0.088 0.000 1.088 211 I CA 1.163 62.387 61.300 -0.127 0.000 1.357 211 I CB -0.269 37.747 38.000 0.026 0.000 1.051 211 I HN 0.220 nan 8.210 nan 0.000 0.409 212 Q N 0.442 120.165 119.800 -0.127 0.000 2.224 212 Q HA -0.202 4.269 4.340 0.217 0.000 0.203 212 Q C 2.227 178.172 176.000 -0.092 0.000 0.970 212 Q CA 1.167 56.925 55.803 -0.076 0.000 0.865 212 Q CB -0.492 28.200 28.738 -0.077 0.000 0.922 212 Q HN 0.422 nan 8.270 nan 0.000 0.445 213 L N 0.462 121.568 121.223 -0.195 0.000 2.056 213 L HA -0.070 4.401 4.340 0.217 0.000 0.207 213 L C 1.929 178.730 176.870 -0.115 0.000 1.078 213 L CA 1.578 56.309 54.840 -0.182 0.000 0.749 213 L CB -0.517 41.388 42.059 -0.257 0.000 0.901 213 L HN 0.027 nan 8.230 nan 0.000 0.433 214 F N 0.594 120.471 119.950 -0.121 0.000 2.171 214 F HA -0.150 4.509 4.527 0.221 0.000 0.300 214 F C 2.491 178.248 175.800 -0.072 0.000 1.090 214 F CA 1.302 59.200 58.000 -0.169 0.000 1.293 214 F CB -1.074 37.915 39.000 -0.020 0.000 1.013 214 F HN 0.254 nan 8.300 nan 0.000 0.486 215 E N -0.104 120.195 120.200 0.165 0.000 2.051 215 E HA -0.237 4.244 4.350 0.217 0.000 0.192 215 E C 2.198 178.842 176.600 0.073 0.000 0.991 215 E CA 1.299 57.769 56.400 0.116 0.000 0.799 215 E CB -0.313 29.431 29.700 0.074 0.000 0.748 215 E HN 0.466 nan 8.360 nan 0.000 0.449 216 E N 0.945 121.163 120.200 0.030 0.000 2.051 216 E HA -0.205 4.276 4.350 0.217 0.000 0.192 216 E C 2.218 178.833 176.600 0.026 0.000 0.991 216 E CA 0.813 57.225 56.400 0.020 0.000 0.799 216 E CB -0.013 29.682 29.700 -0.008 0.000 0.748 216 E HN 0.212 nan 8.360 nan 0.000 0.449 217 L N 0.560 121.767 121.223 -0.027 0.000 2.079 217 L HA -0.219 4.252 4.340 0.217 0.000 0.210 217 L C 2.835 179.762 176.870 0.095 0.000 1.081 217 L CA 1.325 56.132 54.840 -0.055 0.000 0.752 217 L CB -0.556 41.286 42.059 -0.361 0.000 0.896 217 L HN 0.235 nan 8.230 nan 0.000 0.433 218 Q N 0.425 120.328 119.800 0.172 0.000 2.124 218 Q HA -0.239 4.231 4.340 0.217 0.000 0.202 218 Q C 2.117 178.195 176.000 0.130 0.000 0.977 218 Q CA 1.617 57.592 55.803 0.287 0.000 0.850 218 Q CB -0.161 28.745 28.738 0.279 0.000 0.901 218 Q HN 0.295 nan 8.270 nan 0.000 0.429 219 E N 0.086 120.334 120.200 0.079 0.000 2.051 219 E HA -0.151 4.330 4.350 0.217 0.000 0.192 219 E C 1.926 178.531 176.600 0.009 0.000 0.991 219 E CA 1.258 57.666 56.400 0.014 0.000 0.799 219 E CB -0.256 29.472 29.700 0.046 0.000 0.748 219 E HN 0.522 nan 8.360 nan 0.000 0.449 220 L N 0.299 121.595 121.223 0.122 0.000 2.265 220 L HA -0.124 4.346 4.340 0.217 0.000 0.215 220 L C 2.150 179.149 176.870 0.216 0.000 1.117 220 L CA 0.580 55.549 54.840 0.216 0.000 0.782 220 L CB -0.195 41.958 42.059 0.157 0.000 0.914 220 L HN 0.078 nan 8.230 nan 0.000 0.441 221 L N -0.614 120.691 121.223 0.138 0.000 2.653 221 L HA 0.086 4.556 4.340 0.217 0.000 0.231 221 L C 0.780 177.681 176.870 0.052 0.000 1.153 221 L CA 0.090 55.007 54.840 0.128 0.000 0.933 221 L CB -0.128 42.034 42.059 0.172 0.000 1.175 221 L HN 0.218 nan 8.230 nan 0.000 0.473 222 T N -4.648 109.862 114.554 -0.073 0.000 3.516 222 T HA 0.326 4.806 4.350 0.217 0.000 0.245 222 T C 0.177 174.720 174.700 -0.262 0.000 1.077 222 T CA -0.578 61.443 62.100 -0.132 0.000 1.222 222 T CB -0.117 68.680 68.868 -0.118 0.000 1.045 222 T HN 0.017 nan 8.240 nan 0.000 0.585 223 H N 0.000 119.095 119.070 0.041 0.000 2.539 223 H HA 0.000 4.686 4.556 0.217 0.000 0.296 223 H CA 0.000 56.068 56.048 0.033 0.000 1.023 223 H CB 0.000 29.782 29.762 0.034 0.000 1.292 223 H HN 0.000 nan 8.280 nan 0.000 0.496