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 1ni6_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 QLYRSRMNSL EMTPAVRQRV IEEAKTAFLL DATA SEQUENCE NIQLFEELQE LLTHD 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 0.000 177.304 177.300 0.006 0.000 1.155 10 P CA 0.000 63.106 63.100 0.010 0.000 0.800 10 P CB 0.000 31.707 31.700 0.012 0.000 0.726 11 Q N 0.380 120.182 119.800 0.002 0.000 2.473 11 Q HA -0.220 4.118 4.340 -0.003 0.000 0.238 11 Q C 0.078 176.074 176.000 -0.006 0.000 1.088 11 Q CA 2.260 58.062 55.803 -0.002 0.000 0.989 11 Q CB -1.266 27.470 28.738 -0.003 0.000 0.972 11 Q HN 0.674 nan 8.270 nan 0.000 0.543 12 D N 1.001 121.397 120.400 -0.007 0.000 2.531 12 D HA -0.025 4.613 4.640 -0.003 0.000 0.239 12 D C 1.315 177.603 176.300 -0.020 0.000 1.144 12 D CA 0.151 54.142 54.000 -0.016 0.000 0.869 12 D CB 0.347 41.141 40.800 -0.011 0.000 1.160 12 D HN 0.182 nan 8.370 nan 0.000 0.484 13 L N 3.672 124.871 121.223 -0.039 0.000 2.043 13 L HA -0.255 4.083 4.340 -0.003 0.000 0.212 13 L C 2.134 178.967 176.870 -0.062 0.000 1.075 13 L CA 2.175 56.986 54.840 -0.049 0.000 0.752 13 L CB -0.919 41.096 42.059 -0.074 0.000 0.891 13 L HN 0.511 nan 8.230 nan 0.000 0.432 14 S N -1.693 113.950 115.700 -0.096 0.000 2.399 14 S HA -0.152 4.316 4.470 -0.003 0.000 0.231 14 S C 1.779 176.405 174.600 0.044 0.000 1.022 14 S CA 1.095 59.240 58.200 -0.090 0.000 0.983 14 S CB -0.546 62.607 63.200 -0.077 0.000 0.803 14 S HN 0.569 nan 8.310 nan 0.000 0.480 15 E N 1.761 121.980 120.200 0.031 0.000 2.086 15 E HA 0.205 4.553 4.350 -0.003 0.000 0.190 15 E C 2.468 179.098 176.600 0.050 0.000 0.975 15 E CA 1.059 57.489 56.400 0.049 0.000 0.813 15 E CB -0.761 28.957 29.700 0.031 0.000 0.768 15 E HN 0.628 nan 8.360 nan 0.000 0.457 16 A N 1.577 124.417 122.820 0.034 0.000 1.898 16 A HA -0.109 4.209 4.320 -0.003 0.000 0.216 16 A C 2.303 179.920 177.584 0.056 0.000 1.181 16 A CA 0.993 53.050 52.037 0.035 0.000 0.620 16 A CB -0.726 18.287 19.000 0.021 0.000 0.819 16 A HN 0.243 nan 8.150 nan 0.000 0.442 17 L N -0.459 120.807 121.223 0.072 0.000 2.017 17 L HA -0.200 4.138 4.340 -0.003 0.000 0.208 17 L C 2.605 179.569 176.870 0.156 0.000 1.073 17 L CA 2.190 57.103 54.840 0.121 0.000 0.745 17 L CB -0.274 41.875 42.059 0.149 0.000 0.894 17 L HN 0.455 nan 8.230 nan 0.000 0.432 18 K N -0.042 120.456 120.400 0.164 0.000 2.097 18 K HA -0.283 4.035 4.320 -0.003 0.000 0.206 18 K C 1.960 178.613 176.600 0.088 0.000 1.049 18 K CA 1.972 58.353 56.287 0.156 0.000 0.933 18 K CB -0.081 32.509 32.500 0.150 0.000 0.717 18 K HN 0.471 nan 8.250 nan 0.000 0.442 19 E N -0.215 120.024 120.200 0.066 0.000 2.047 19 E HA -0.137 4.211 4.350 -0.003 0.000 0.191 19 E C 1.692 178.310 176.600 0.029 0.000 0.987 19 E CA 0.981 57.404 56.400 0.038 0.000 0.799 19 E CB -0.093 29.626 29.700 0.032 0.000 0.752 19 E HN 0.396 nan 8.360 nan 0.000 0.449 20 A N 0.269 123.112 122.820 0.039 0.000 2.066 20 A HA -0.086 4.232 4.320 -0.003 0.000 0.218 20 A C 2.159 179.757 177.584 0.023 0.000 1.157 20 A CA 1.652 53.708 52.037 0.032 0.000 0.670 20 A CB -0.430 18.595 19.000 0.042 0.000 0.804 20 A HN 0.437 nan 8.150 nan 0.000 0.453 21 T N -3.836 110.731 114.554 0.022 0.000 3.069 21 T HA 0.194 4.542 4.350 -0.003 0.000 0.252 21 T C 1.467 176.076 174.700 -0.152 0.000 1.053 21 T CA 0.537 62.603 62.100 -0.057 0.000 0.964 21 T CB 0.066 68.930 68.868 -0.007 0.000 1.005 21 T HN 0.392 nan 8.240 nan 0.000 0.532 22 K N 1.127 121.491 120.400 -0.061 0.000 2.074 22 K HA -0.224 4.094 4.320 -0.003 0.000 0.209 22 K C 2.234 178.784 176.600 -0.084 0.000 1.048 22 K CA 1.847 58.096 56.287 -0.063 0.000 0.926 22 K CB -0.087 32.394 32.500 -0.032 0.000 0.713 22 K HN 0.335 nan 8.250 nan 0.000 0.444 23 E N 0.325 120.486 120.200 -0.066 0.000 2.031 23 E HA -0.155 4.193 4.350 -0.003 0.000 0.193 23 E C 1.800 178.362 176.600 -0.063 0.000 0.994 23 E CA 1.882 58.252 56.400 -0.050 0.000 0.800 23 E CB -0.151 29.533 29.700 -0.026 0.000 0.752 23 E HN 0.227 nan 8.360 nan 0.000 0.447 24 V N -1.336 118.520 119.914 -0.097 0.000 2.667 24 V HA -0.153 3.965 4.120 -0.003 0.000 0.252 24 V C 2.384 178.363 176.094 -0.191 0.000 1.065 24 V CA 2.206 64.453 62.300 -0.089 0.000 1.083 24 V CB -0.972 30.833 31.823 -0.031 0.000 0.692 24 V HN 0.392 nan 8.190 nan 0.000 0.468 25 H N 0.828 119.538 119.070 -0.601 0.000 2.357 25 H HA -0.130 4.424 4.556 -0.003 0.000 0.301 25 H C 2.420 177.620 175.328 -0.214 0.000 1.082 25 H CA 1.748 57.370 56.048 -0.711 0.000 1.342 25 H CB 0.127 29.430 29.762 -0.765 0.000 1.389 25 H HN 0.451 nan 8.280 nan 0.000 0.511 26 T N 0.496 115.024 114.554 -0.043 0.000 2.746 26 T HA -0.166 4.182 4.350 -0.003 0.000 0.267 26 T C 1.885 176.601 174.700 0.027 0.000 1.039 26 T CA 1.465 63.541 62.100 -0.039 0.000 1.142 26 T CB -0.152 68.683 68.868 -0.055 0.000 0.866 26 T HN 0.485 nan 8.240 nan 0.000 0.444 27 Q N 0.386 120.210 119.800 0.041 0.000 2.170 27 Q HA 0.015 4.353 4.340 -0.003 0.000 0.203 27 Q C 2.671 178.764 176.000 0.155 0.000 0.976 27 Q CA 1.214 57.065 55.803 0.079 0.000 0.858 27 Q CB -0.256 28.524 28.738 0.070 0.000 0.907 27 Q HN 0.551 nan 8.270 nan 0.000 0.433 28 A N 2.013 124.963 122.820 0.216 0.000 1.873 28 A HA -0.229 4.089 4.320 -0.003 0.000 0.215 28 A C 1.960 179.736 177.584 0.321 0.000 1.186 28 A CA 1.621 53.890 52.037 0.387 0.000 0.616 28 A CB -0.445 18.856 19.000 0.502 0.000 0.823 28 A HN 0.517 nan 8.150 nan 0.000 0.442 29 E N -0.557 119.771 120.200 0.212 0.000 2.208 29 E HA -0.127 4.221 4.350 -0.003 0.000 0.193 29 E C 0.816 177.436 176.600 0.033 0.000 0.988 29 E CA 1.033 57.492 56.400 0.098 0.000 0.828 29 E CB -0.396 29.337 29.700 0.054 0.000 0.763 29 E HN 0.469 nan 8.360 nan 0.000 0.478 30 N N 1.338 120.069 118.700 0.051 0.000 2.467 30 N HA 0.095 4.833 4.740 -0.003 0.000 0.184 30 N C 0.128 175.665 175.510 0.045 0.000 1.106 30 N CA 0.618 53.687 53.050 0.030 0.000 0.892 30 N CB 0.211 38.715 38.487 0.028 0.000 0.969 30 N HN 0.212 nan 8.380 nan 0.000 0.454 31 A N 0.995 123.865 122.820 0.083 0.000 2.540 31 A HA -0.038 4.280 4.320 -0.003 0.000 0.239 31 A C 1.492 179.106 177.584 0.050 0.000 1.061 31 A CA -0.158 51.951 52.037 0.120 0.000 0.758 31 A CB 0.216 19.378 19.000 0.269 0.000 0.991 31 A HN 0.355 nan 8.150 nan 0.000 0.502 32 E N 2.022 122.269 120.200 0.079 0.000 2.068 32 E HA -0.282 4.066 4.350 -0.003 0.000 0.207 32 E C 1.445 178.062 176.600 0.029 0.000 1.032 32 E CA 2.227 58.658 56.400 0.052 0.000 0.839 32 E CB -0.264 29.479 29.700 0.072 0.000 0.758 32 E HN 0.828 nan 8.360 nan 0.000 0.457 33 F N 0.219 120.144 119.950 -0.042 0.000 2.091 33 F HA -0.253 4.272 4.527 -0.003 0.000 0.299 33 F C 2.341 178.057 175.800 -0.141 0.000 1.103 33 F CA 2.071 60.036 58.000 -0.058 0.000 1.228 33 F CB -0.223 38.785 39.000 0.014 0.000 0.984 33 F HN 0.170 nan 8.300 nan 0.000 0.477 34 M N 0.447 119.908 119.600 -0.232 0.000 2.156 34 M HA -0.072 4.406 4.480 -0.003 0.000 0.264 34 M C 2.358 178.555 176.300 -0.171 0.000 1.067 34 M CA 1.466 56.561 55.300 -0.342 0.000 1.131 34 M CB -0.712 31.454 32.600 -0.724 0.000 1.368 34 M HN 0.127 nan 8.290 nan 0.000 0.416 35 R N -0.083 120.340 120.500 -0.129 0.000 2.096 35 R HA -0.216 4.122 4.340 -0.003 0.000 0.240 35 R C 1.711 177.967 176.300 -0.074 0.000 1.139 35 R CA 2.128 58.183 56.100 -0.074 0.000 0.952 35 R CB -0.472 29.802 30.300 -0.044 0.000 0.854 35 R HN 0.442 nan 8.270 nan 0.000 0.436 36 N N 0.266 118.899 118.700 -0.111 0.000 2.120 36 N HA -0.181 4.557 4.740 -0.003 0.000 0.188 36 N C 1.536 177.004 175.510 -0.072 0.000 1.024 36 N CA 1.057 54.037 53.050 -0.117 0.000 0.852 36 N CB -0.667 37.710 38.487 -0.183 0.000 1.003 36 N HN 0.168 nan 8.380 nan 0.000 0.424 37 F N 2.209 121.956 119.950 -0.339 0.000 2.095 37 F HA -0.153 4.372 4.527 -0.004 0.000 0.298 37 F C 2.415 178.135 175.800 -0.134 0.000 1.104 37 F CA 1.438 59.280 58.000 -0.263 0.000 1.232 37 F CB -0.857 37.977 39.000 -0.276 0.000 0.987 37 F HN 0.129 nan 8.300 nan 0.000 0.475 38 Q N 0.035 119.864 119.800 0.049 0.000 2.170 38 Q HA -0.192 4.146 4.340 -0.003 0.000 0.203 38 Q C 1.749 177.744 176.000 -0.009 0.000 0.976 38 Q CA 1.444 57.217 55.803 -0.050 0.000 0.858 38 Q CB -0.072 28.619 28.738 -0.078 0.000 0.907 38 Q HN 0.355 nan 8.270 nan 0.000 0.433 39 K N -1.356 119.044 120.400 -0.000 0.000 2.444 39 K HA 0.084 4.402 4.320 -0.003 0.000 0.193 39 K C 0.645 177.244 176.600 -0.001 0.000 1.024 39 K CA 0.482 56.763 56.287 -0.010 0.000 1.077 39 K CB 0.504 32.989 32.500 -0.024 0.000 0.833 39 K HN 0.405 nan 8.250 nan 0.000 0.517 40 G N 1.447 110.267 108.800 0.034 0.000 2.157 40 G HA2 -0.296 3.662 3.960 -0.003 0.000 0.248 40 G HA3 -0.296 3.662 3.960 -0.003 0.000 0.248 40 G C -0.025 174.863 174.900 -0.020 0.000 0.979 40 G CA -0.009 45.106 45.100 0.025 0.000 0.650 40 G HN 0.339 nan 8.290 nan 0.000 0.529 41 Q N 0.381 120.157 119.800 -0.040 0.000 2.571 41 Q HA 0.650 4.988 4.340 -0.003 0.000 0.222 41 Q C -0.399 175.492 176.000 -0.182 0.000 1.167 41 Q CA -0.243 55.504 55.803 -0.094 0.000 0.966 41 Q CB 1.094 29.781 28.738 -0.085 0.000 1.274 41 Q HN 0.837 nan 8.270 nan 0.000 0.552 42 V N 2.626 122.410 119.914 -0.218 0.000 2.971 42 V HA 0.805 4.923 4.120 -0.003 0.000 0.309 42 V C -0.854 175.105 176.094 -0.225 0.000 1.130 42 V CA -0.081 62.011 62.300 -0.347 0.000 0.964 42 V CB 2.502 33.928 31.823 -0.662 0.000 1.029 42 V HN 0.801 nan 8.190 nan 0.000 0.427 43 T N 2.431 116.888 114.554 -0.162 0.000 2.949 43 T HA 0.524 4.872 4.350 -0.003 0.000 0.287 43 T C 0.858 175.528 174.700 -0.051 0.000 1.034 43 T CA -0.471 61.580 62.100 -0.081 0.000 1.018 43 T CB 1.779 70.628 68.868 -0.032 0.000 1.135 43 T HN 0.669 nan 8.240 nan 0.000 0.532 44 R N 0.120 120.611 120.500 -0.015 0.000 2.105 44 R HA -0.079 4.259 4.340 -0.003 0.000 0.239 44 R C 1.790 178.097 176.300 0.011 0.000 1.135 44 R CA 1.948 58.060 56.100 0.021 0.000 0.967 44 R CB -0.328 30.023 30.300 0.086 0.000 0.861 44 R HN 0.679 nan 8.270 nan 0.000 0.442 45 D N -1.082 119.329 120.400 0.019 0.000 2.117 45 D HA -0.099 4.538 4.640 -0.003 0.000 0.198 45 D C 1.794 178.128 176.300 0.057 0.000 0.982 45 D CA 1.613 55.630 54.000 0.028 0.000 0.828 45 D CB -0.358 40.467 40.800 0.041 0.000 0.967 45 D HN 0.429 nan 8.370 nan 0.000 0.464 46 G N 0.122 108.980 108.800 0.095 0.000 2.402 46 G HA2 -0.250 3.708 3.960 -0.003 0.000 0.216 46 G HA3 -0.250 3.708 3.960 -0.003 0.000 0.216 46 G C 1.451 176.468 174.900 0.195 0.000 1.162 46 G CA 0.066 45.306 45.100 0.234 0.000 0.777 46 G HN 0.195 nan 8.290 nan 0.000 0.539 47 F N 1.507 121.377 119.950 -0.133 0.000 2.186 47 F HA 0.111 4.636 4.527 -0.003 0.000 0.299 47 F C 2.599 178.228 175.800 -0.286 0.000 1.090 47 F CA 1.355 59.193 58.000 -0.270 0.000 1.307 47 F CB 0.011 38.720 39.000 -0.485 0.000 1.019 47 F HN 0.031 nan 8.300 nan 0.000 0.489 48 K N 0.065 120.315 120.400 -0.250 0.000 2.097 48 K HA -0.126 4.192 4.320 -0.003 0.000 0.205 48 K C 2.087 178.663 176.600 -0.040 0.000 1.050 48 K CA 1.472 57.616 56.287 -0.237 0.000 0.938 48 K CB -0.310 32.066 32.500 -0.207 0.000 0.718 48 K HN 0.336 nan 8.250 nan 0.000 0.442 49 L N 0.749 121.963 121.223 -0.016 0.000 2.093 49 L HA -0.164 4.174 4.340 -0.003 0.000 0.208 49 L C 2.388 179.207 176.870 -0.085 0.000 1.085 49 L CA 0.858 55.699 54.840 0.001 0.000 0.755 49 L CB -0.577 41.474 42.059 -0.014 0.000 0.904 49 L HN 0.083 nan 8.230 nan 0.000 0.435 50 V N -4.033 115.799 119.914 -0.138 0.000 2.427 50 V HA -0.229 3.889 4.120 -0.003 0.000 0.248 50 V C 2.518 178.462 176.094 -0.251 0.000 1.051 50 V CA 1.058 63.284 62.300 -0.123 0.000 1.048 50 V CB -0.600 31.265 31.823 0.071 0.000 0.666 50 V HN 0.268 nan 8.190 nan 0.000 0.456 51 M N 1.215 120.561 119.600 -0.425 0.000 2.086 51 M HA -0.010 4.468 4.480 -0.003 0.000 0.261 51 M C 2.537 178.690 176.300 -0.244 0.000 1.067 51 M CA 2.335 57.371 55.300 -0.440 0.000 1.116 51 M CB -1.624 30.659 32.600 -0.529 0.000 1.348 51 M HN 0.527 nan 8.290 nan 0.000 0.407 52 A N -0.138 122.601 122.820 -0.136 0.000 1.902 52 A HA -0.127 4.191 4.320 -0.003 0.000 0.217 52 A C 2.512 180.043 177.584 -0.089 0.000 1.181 52 A CA 2.180 54.140 52.037 -0.130 0.000 0.623 52 A CB -0.866 18.093 19.000 -0.069 0.000 0.818 52 A HN 0.490 nan 8.150 nan 0.000 0.443 53 S N 0.031 115.708 115.700 -0.039 0.000 2.353 53 S HA -0.159 4.309 4.470 -0.003 0.000 0.222 53 S C 1.839 176.366 174.600 -0.121 0.000 1.035 53 S CA 1.633 59.824 58.200 -0.015 0.000 1.025 53 S CB -0.561 62.600 63.200 -0.066 0.000 0.902 53 S HN 0.504 nan 8.310 nan 0.000 0.440 54 L N -0.023 121.086 121.223 -0.190 0.000 2.079 54 L HA -0.176 4.162 4.340 -0.003 0.000 0.210 54 L C 2.376 179.190 176.870 -0.093 0.000 1.081 54 L CA 1.615 56.329 54.840 -0.210 0.000 0.752 54 L CB -0.602 41.196 42.059 -0.435 0.000 0.896 54 L HN 0.369 nan 8.230 nan 0.000 0.433 55 Y N 0.460 120.611 120.300 -0.248 0.000 2.114 55 Y HA -0.315 4.233 4.550 -0.004 0.000 0.284 55 Y C 2.582 178.383 175.900 -0.165 0.000 1.143 55 Y CA 1.946 59.919 58.100 -0.213 0.000 1.135 55 Y CB -0.574 37.696 38.460 -0.316 0.000 0.980 55 Y HN 0.202 nan 8.280 nan 0.000 0.499 56 H N -0.551 118.359 119.070 -0.266 0.000 2.387 56 H HA -0.132 4.422 4.556 -0.004 0.000 0.299 56 H C 2.274 177.370 175.328 -0.386 0.000 1.090 56 H CA 1.793 57.613 56.048 -0.381 0.000 1.332 56 H CB -0.144 29.509 29.762 -0.181 0.000 1.386 56 H HN 0.348 nan 8.280 nan 0.000 0.516 57 I N -0.316 120.070 120.570 -0.305 0.000 2.202 57 I HA -0.295 3.872 4.170 -0.003 0.000 0.242 57 I C 1.649 177.479 176.117 -0.477 0.000 1.091 57 I CA 1.266 62.221 61.300 -0.574 0.000 1.368 57 I CB -0.238 37.234 38.000 -0.879 0.000 1.058 57 I HN 0.241 nan 8.210 nan 0.000 0.410 58 Y N 0.075 120.188 120.300 -0.313 0.000 2.293 58 Y HA -0.167 4.380 4.550 -0.004 0.000 0.291 58 Y C 2.475 178.263 175.900 -0.187 0.000 1.137 58 Y CA 1.034 59.008 58.100 -0.211 0.000 1.202 58 Y CB -0.564 37.821 38.460 -0.125 0.000 0.990 58 Y HN -0.096 nan 8.280 nan 0.000 0.537 59 V N -0.433 119.384 119.914 -0.162 0.000 2.255 59 V HA -0.367 3.751 4.120 -0.003 0.000 0.247 59 V C 2.465 178.493 176.094 -0.111 0.000 1.051 59 V CA 1.936 64.123 62.300 -0.189 0.000 1.018 59 V CB -1.241 30.329 31.823 -0.421 0.000 0.641 59 V HN 0.459 nan 8.190 nan 0.000 0.445 60 A N -0.475 122.230 122.820 -0.191 0.000 1.873 60 A HA -0.182 4.136 4.320 -0.003 0.000 0.215 60 A C 2.140 179.580 177.584 -0.240 0.000 1.186 60 A CA 2.056 53.932 52.037 -0.268 0.000 0.616 60 A CB -0.624 18.061 19.000 -0.526 0.000 0.823 60 A HN 0.455 nan 8.150 nan 0.000 0.442 61 L N 0.027 121.111 121.223 -0.231 0.000 2.017 61 L HA -0.144 4.194 4.340 -0.003 0.000 0.208 61 L C 2.087 178.957 176.870 0.000 0.000 1.073 61 L CA 2.589 57.334 54.840 -0.158 0.000 0.745 61 L CB -0.737 41.185 42.059 -0.228 0.000 0.894 61 L HN 0.513 nan 8.230 nan 0.000 0.432 62 E N -0.858 119.400 120.200 0.097 0.000 2.204 62 E HA -0.230 4.118 4.350 -0.003 0.000 0.194 62 E C 2.057 178.723 176.600 0.109 0.000 0.989 62 E CA 0.974 57.489 56.400 0.192 0.000 0.824 62 E CB -0.002 29.855 29.700 0.262 0.000 0.756 62 E HN 0.617 nan 8.360 nan 0.000 0.477 63 E N 0.567 120.802 120.200 0.059 0.000 2.072 63 E HA -0.209 4.139 4.350 -0.003 0.000 0.191 63 E C 1.632 178.249 176.600 0.028 0.000 0.985 63 E CA 0.877 57.312 56.400 0.057 0.000 0.801 63 E CB 0.235 29.991 29.700 0.094 0.000 0.750 63 E HN 0.105 nan 8.360 nan 0.000 0.452 64 E N 0.401 120.599 120.200 -0.003 0.000 2.208 64 E HA -0.107 4.241 4.350 -0.003 0.000 0.193 64 E C 2.131 178.637 176.600 -0.157 0.000 0.988 64 E CA 0.478 56.843 56.400 -0.058 0.000 0.828 64 E CB -0.049 29.599 29.700 -0.085 0.000 0.763 64 E HN 0.444 nan 8.360 nan 0.000 0.478 65 I N 1.182 121.663 120.570 -0.148 0.000 2.252 65 I HA -0.215 3.953 4.170 -0.003 0.000 0.245 65 I C 2.217 178.243 176.117 -0.153 0.000 1.102 65 I CA 0.914 62.053 61.300 -0.269 0.000 1.385 65 I CB -0.076 37.950 38.000 0.043 0.000 1.064 65 I HN -0.008 nan 8.210 nan 0.000 0.414 66 E N 0.577 120.765 120.200 -0.021 0.000 2.110 66 E HA -0.248 4.100 4.350 -0.003 0.000 0.193 66 E C 2.160 178.706 176.600 -0.090 0.000 0.988 66 E CA 0.966 57.350 56.400 -0.027 0.000 0.804 66 E CB -0.370 29.355 29.700 0.041 0.000 0.745 66 E HN 0.409 nan 8.360 nan 0.000 0.458 67 R N 0.691 121.144 120.500 -0.079 0.000 2.148 67 R HA -0.071 4.267 4.340 -0.003 0.000 0.227 67 R C 0.594 176.833 176.300 -0.102 0.000 1.103 67 R CA 1.262 57.318 56.100 -0.075 0.000 0.983 67 R CB 0.049 30.318 30.300 -0.052 0.000 0.874 67 R HN 0.081 nan 8.270 nan 0.000 0.451 68 N N -0.165 118.442 118.700 -0.156 0.000 2.187 68 N HA -0.001 4.737 4.740 -0.003 0.000 0.212 68 N C 0.637 176.071 175.510 -0.127 0.000 1.152 68 N CA -0.148 52.816 53.050 -0.142 0.000 0.872 68 N CB 0.684 39.067 38.487 -0.174 0.000 1.025 68 N HN 0.237 nan 8.380 nan 0.000 0.514 69 K N 1.056 121.310 120.400 -0.244 0.000 2.286 69 K HA -0.139 4.178 4.320 -0.003 0.000 0.203 69 K C 0.765 177.206 176.600 -0.264 0.000 1.045 69 K CA 1.316 57.347 56.287 -0.427 0.000 0.935 69 K CB -0.019 31.777 32.500 -1.174 0.000 0.737 69 K HN 0.317 nan 8.250 nan 0.000 0.460 70 E N 1.126 121.234 120.200 -0.154 0.000 2.472 70 E HA 0.038 4.386 4.350 -0.003 0.000 0.196 70 E C -0.018 176.562 176.600 -0.034 0.000 1.033 70 E CA -0.291 56.058 56.400 -0.086 0.000 0.886 70 E CB 0.648 30.305 29.700 -0.073 0.000 0.944 70 E HN 0.217 nan 8.360 nan 0.000 0.492 71 S N 1.485 117.181 115.700 -0.007 0.000 2.562 71 S HA 0.047 4.515 4.470 -0.003 0.000 0.281 71 S C -1.783 172.833 174.600 0.027 0.000 1.333 71 S CA -1.375 56.836 58.200 0.018 0.000 1.052 71 S CB 0.833 64.057 63.200 0.039 0.000 0.884 71 S HN -0.168 nan 8.310 nan 0.000 0.506 72 P HA -0.081 nan 4.420 nan 0.000 0.222 72 P C 1.292 178.594 177.300 0.005 0.000 1.147 72 P CA 0.869 63.968 63.100 -0.002 0.000 0.790 72 P CB -0.136 31.562 31.700 -0.004 0.000 0.780 73 V N -5.664 114.274 119.914 0.040 0.000 2.951 73 V HA 0.018 4.136 4.120 -0.003 0.000 0.255 73 V C 1.713 177.870 176.094 0.104 0.000 1.088 73 V CA 1.269 63.605 62.300 0.060 0.000 1.109 73 V CB -1.205 30.668 31.823 0.082 0.000 0.724 73 V HN -0.021 nan 8.190 nan 0.000 0.471 74 F N 0.646 120.582 119.950 -0.023 0.000 2.711 74 F HA 0.635 5.160 4.527 -0.003 0.000 0.296 74 F C 2.343 178.122 175.800 -0.036 0.000 1.096 74 F CA 0.413 58.408 58.000 -0.009 0.000 1.280 74 F CB 0.112 39.120 39.000 0.013 0.000 1.060 74 F HN 0.118 nan 8.300 nan 0.000 0.608 75 A N 1.631 124.448 122.820 -0.006 0.000 1.915 75 A HA -0.231 4.087 4.320 -0.003 0.000 0.220 75 A C -0.313 177.142 177.584 -0.215 0.000 1.198 75 A CA 2.491 54.489 52.037 -0.065 0.000 0.647 75 A CB -2.212 16.760 19.000 -0.048 0.000 0.825 75 A HN 0.355 nan 8.150 nan 0.000 0.456 76 P HA -0.114 nan 4.420 nan 0.000 0.217 76 P C 1.118 178.072 177.300 -0.577 0.000 1.148 76 P CA 1.847 64.740 63.100 -0.344 0.000 0.828 76 P CB -0.200 31.342 31.700 -0.263 0.000 0.783 77 V N -5.934 113.548 119.914 -0.720 0.000 3.249 77 V HA 0.202 4.320 4.120 -0.003 0.000 0.338 77 V C 0.100 175.781 176.094 -0.688 0.000 1.363 77 V CA -0.646 61.113 62.300 -0.900 0.000 1.205 77 V CB -1.682 29.559 31.823 -0.969 0.000 1.164 77 V HN -0.062 nan 8.190 nan 0.000 0.458 78 Y N 1.946 121.796 120.300 -0.751 0.000 2.504 78 Y HA 0.643 5.191 4.550 -0.003 0.000 0.351 78 Y C -0.712 174.937 175.900 -0.418 0.000 0.988 78 Y CA -2.056 55.868 58.100 -0.293 0.000 1.239 78 Y CB 0.532 38.947 38.460 -0.075 0.000 1.128 78 Y HN 0.278 nan 8.280 nan 0.000 0.525 79 F N 8.744 128.564 119.950 -0.216 0.000 2.622 79 F HA 0.324 4.850 4.527 -0.003 0.000 0.338 79 F C -1.662 173.985 175.800 -0.255 0.000 1.334 79 F CA -2.209 55.695 58.000 -0.160 0.000 1.179 79 F CB 0.752 39.877 39.000 0.208 0.000 1.471 79 F HN 0.375 nan 8.300 nan 0.000 0.576 80 P HA -0.211 nan 4.420 nan 0.000 0.215 80 P C 1.183 178.501 177.300 0.030 0.000 1.157 80 P CA 1.788 64.766 63.100 -0.203 0.000 0.874 80 P CB 0.571 32.073 31.700 -0.330 0.000 0.790 81 E N 0.228 120.442 120.200 0.024 0.000 2.106 81 E HA -0.149 4.199 4.350 -0.003 0.000 0.192 81 E C 2.023 178.707 176.600 0.139 0.000 0.984 81 E CA 1.122 57.591 56.400 0.116 0.000 0.806 81 E CB -0.487 29.248 29.700 0.058 0.000 0.750 81 E HN 0.372 nan 8.360 nan 0.000 0.458 82 E N 0.263 120.487 120.200 0.041 0.000 2.150 82 E HA -0.045 4.303 4.350 -0.003 0.000 0.193 82 E C 1.933 178.444 176.600 -0.149 0.000 0.985 82 E CA 0.718 57.032 56.400 -0.143 0.000 0.814 82 E CB 0.034 29.510 29.700 -0.373 0.000 0.752 82 E HN 0.186 nan 8.360 nan 0.000 0.466 83 L N 0.181 121.372 121.223 -0.053 0.000 2.672 83 L HA 0.124 4.462 4.340 -0.003 0.000 0.236 83 L C 0.578 177.512 176.870 0.107 0.000 1.092 83 L CA -0.359 54.474 54.840 -0.012 0.000 0.887 83 L CB -0.178 41.606 42.059 -0.458 0.000 1.168 83 L HN 0.261 nan 8.230 nan 0.000 0.502 84 H N 0.599 119.697 119.070 0.047 0.000 3.140 84 H HA -0.055 4.499 4.556 -0.003 0.000 0.316 84 H C 0.345 175.652 175.328 -0.035 0.000 0.986 84 H CA 0.370 56.479 56.048 0.102 0.000 1.397 84 H CB 0.849 30.657 29.762 0.077 0.000 1.377 84 H HN 0.046 nan 8.280 nan 0.000 0.585 85 R N 2.574 123.002 120.500 -0.120 0.000 2.394 85 R HA 0.069 4.407 4.340 -0.003 0.000 0.220 85 R C 2.317 178.505 176.300 -0.185 0.000 0.887 85 R CA 0.341 56.202 56.100 -0.399 0.000 1.034 85 R CB 0.087 29.874 30.300 -0.855 0.000 1.179 85 R HN 0.761 nan 8.270 nan 0.000 0.561 86 K N 0.416 120.819 120.400 0.004 0.000 2.020 86 K HA -0.180 4.138 4.320 -0.003 0.000 0.212 86 K C 1.700 178.376 176.600 0.127 0.000 1.050 86 K CA 1.917 58.268 56.287 0.106 0.000 0.929 86 K CB -0.180 32.414 32.500 0.157 0.000 0.714 86 K HN 0.165 nan 8.250 nan 0.000 0.443 87 A N 0.944 123.848 122.820 0.141 0.000 1.908 87 A HA -0.134 4.184 4.320 -0.003 0.000 0.218 87 A C 2.360 179.954 177.584 0.018 0.000 1.181 87 A CA 2.093 54.200 52.037 0.116 0.000 0.627 87 A CB -0.891 18.214 19.000 0.175 0.000 0.818 87 A HN 0.556 nan 8.150 nan 0.000 0.445 88 A N -0.372 122.408 122.820 -0.066 0.000 1.902 88 A HA -0.058 4.260 4.320 -0.003 0.000 0.217 88 A C 2.163 179.716 177.584 -0.052 0.000 1.181 88 A CA 1.553 53.531 52.037 -0.098 0.000 0.623 88 A CB -0.608 18.265 19.000 -0.211 0.000 0.818 88 A HN 0.479 nan 8.150 nan 0.000 0.443 89 L N -0.870 120.333 121.223 -0.033 0.000 2.141 89 L HA -0.182 4.156 4.340 -0.003 0.000 0.209 89 L C 2.547 179.291 176.870 -0.211 0.000 1.094 89 L CA 1.387 56.192 54.840 -0.060 0.000 0.763 89 L CB -0.488 41.577 42.059 0.010 0.000 0.908 89 L HN 0.474 nan 8.230 nan 0.000 0.437 90 E N -0.394 119.709 120.200 -0.162 0.000 2.051 90 E HA -0.276 4.071 4.350 -0.003 0.000 0.192 90 E C 2.234 178.564 176.600 -0.450 0.000 0.991 90 E CA 1.122 57.289 56.400 -0.388 0.000 0.799 90 E CB 0.007 29.733 29.700 0.043 0.000 0.748 90 E HN 0.371 nan 8.360 nan 0.000 0.449 91 Q N 0.679 120.366 119.800 -0.189 0.000 2.050 91 Q HA -0.176 4.162 4.340 -0.003 0.000 0.202 91 Q C 1.654 177.572 176.000 -0.136 0.000 0.980 91 Q CA 1.621 57.346 55.803 -0.131 0.000 0.840 91 Q CB 0.033 28.737 28.738 -0.057 0.000 0.898 91 Q HN 0.199 nan 8.270 nan 0.000 0.424 92 D N -0.696 119.656 120.400 -0.082 0.000 2.117 92 D HA -0.132 4.506 4.640 -0.003 0.000 0.197 92 D C 1.551 177.933 176.300 0.138 0.000 0.987 92 D CA 0.745 54.812 54.000 0.112 0.000 0.829 92 D CB -0.095 40.836 40.800 0.218 0.000 0.961 92 D HN 0.142 nan 8.370 nan 0.000 0.460 93 L N 0.855 121.927 121.223 -0.251 0.000 2.141 93 L HA -0.018 4.320 4.340 -0.003 0.000 0.209 93 L C 2.310 178.920 176.870 -0.433 0.000 1.094 93 L CA 0.949 55.583 54.840 -0.343 0.000 0.763 93 L CB -1.142 40.353 42.059 -0.940 0.000 0.908 93 L HN -0.055 nan 8.230 nan 0.000 0.437 94 A N -1.490 120.871 122.820 -0.765 0.000 2.019 94 A HA -0.247 4.071 4.320 -0.003 0.000 0.219 94 A C 2.216 179.769 177.584 -0.052 0.000 1.164 94 A CA 1.529 53.333 52.037 -0.389 0.000 0.644 94 A CB -0.760 18.109 19.000 -0.217 0.000 0.805 94 A HN 0.414 nan 8.150 nan 0.000 0.449 95 F N -1.179 118.662 119.950 -0.182 0.000 2.118 95 F HA -0.002 4.523 4.527 -0.004 0.000 0.293 95 F C 1.876 177.527 175.800 -0.248 0.000 1.102 95 F CA 1.214 59.066 58.000 -0.247 0.000 1.247 95 F CB -0.555 38.201 39.000 -0.407 0.000 1.017 95 F HN 0.316 nan 8.300 nan 0.000 0.475 96 W N -1.189 120.032 121.300 -0.132 0.000 2.402 96 W HA -0.136 4.522 4.660 -0.004 0.000 0.286 96 W C 1.475 177.769 176.519 -0.375 0.000 1.221 96 W CA 1.146 58.325 57.345 -0.276 0.000 1.257 96 W CB -0.549 28.899 29.460 -0.021 0.000 1.120 96 W HN 0.074 nan 8.180 nan 0.000 0.551 97 Y N -0.528 119.817 120.300 0.076 0.000 2.481 97 Y HA 0.416 4.964 4.550 -0.003 0.000 0.247 97 Y C 1.360 177.306 175.900 0.076 0.000 1.151 97 Y CA 0.241 58.398 58.100 0.095 0.000 1.238 97 Y CB 0.301 38.866 38.460 0.175 0.000 1.179 97 Y HN -0.082 nan 8.280 nan 0.000 0.524 98 G N 0.744 109.620 108.800 0.126 0.000 2.728 98 G HA2 -0.222 3.736 3.960 -0.003 0.000 0.294 98 G HA3 -0.222 3.736 3.960 -0.003 0.000 0.294 98 G C -2.134 172.907 174.900 0.236 0.000 1.342 98 G CA -0.626 44.537 45.100 0.104 0.000 0.866 98 G HN 0.034 nan 8.290 nan 0.000 0.534 99 P HA -0.046 nan 4.420 nan 0.000 0.218 99 P C 1.497 178.906 177.300 0.181 0.000 1.148 99 P CA 1.415 64.634 63.100 0.199 0.000 0.822 99 P CB 0.004 31.764 31.700 0.100 0.000 0.784 100 R N -0.620 119.953 120.500 0.122 0.000 2.480 100 R HA 0.067 4.405 4.340 -0.003 0.000 0.277 100 R C 1.694 177.989 176.300 -0.008 0.000 1.008 100 R CA -0.199 55.903 56.100 0.004 0.000 1.090 100 R CB -0.558 29.747 30.300 0.007 0.000 1.234 100 R HN 0.431 nan 8.270 nan 0.000 0.549 101 W N 1.284 122.582 121.300 -0.004 0.000 2.304 101 W HA -0.278 4.380 4.660 -0.003 0.000 0.315 101 W C 0.780 177.208 176.519 -0.152 0.000 1.233 101 W CA 0.946 58.261 57.345 -0.050 0.000 1.261 101 W CB -0.912 28.517 29.460 -0.052 0.000 1.150 101 W HN 0.165 nan 8.180 nan 0.000 0.494 102 Q N 1.212 120.429 119.800 -0.971 0.000 2.376 102 Q HA -0.199 4.139 4.340 -0.003 0.000 0.211 102 Q C 1.739 177.521 176.000 -0.363 0.000 0.986 102 Q CA 2.092 57.371 55.803 -0.873 0.000 0.886 102 Q CB -0.278 27.814 28.738 -1.076 0.000 0.927 102 Q HN 0.697 nan 8.270 nan 0.000 0.457 103 E N -1.310 118.746 120.200 -0.241 0.000 2.538 103 E HA 0.105 4.453 4.350 -0.003 0.000 0.207 103 E C 0.946 177.517 176.600 -0.047 0.000 1.002 103 E CA -0.000 56.328 56.400 -0.119 0.000 0.952 103 E CB 0.734 30.373 29.700 -0.101 0.000 1.031 103 E HN 0.011 nan 8.360 nan 0.000 0.476 104 V N 1.436 121.328 119.914 -0.037 0.000 3.431 104 V HA 0.141 4.259 4.120 -0.003 0.000 0.255 104 V C 1.076 177.161 176.094 -0.016 0.000 1.403 104 V CA -0.111 62.210 62.300 0.034 0.000 1.101 104 V CB 0.293 32.195 31.823 0.131 0.000 0.891 104 V HN 0.371 nan 8.190 nan 0.000 0.446 105 I N 1.825 122.270 120.570 -0.208 0.000 2.752 105 I HA 0.260 4.427 4.170 -0.003 0.000 0.287 105 I C -1.743 174.340 176.117 -0.057 0.000 1.188 105 I CA -1.242 59.790 61.300 -0.446 0.000 1.427 105 I CB -0.110 37.567 38.000 -0.538 0.000 1.365 105 I HN 0.103 nan 8.210 nan 0.000 0.585 106 P HA 0.106 nan 4.420 nan 0.000 0.276 106 P C -1.404 176.086 177.300 0.317 0.000 1.244 106 P CA 0.041 63.234 63.100 0.155 0.000 0.801 106 P CB 0.775 32.561 31.700 0.142 0.000 1.006 107 Y N 1.346 121.676 120.300 0.049 0.000 2.563 107 Y HA 0.224 4.772 4.550 -0.004 0.000 0.351 107 Y C -0.111 175.738 175.900 -0.085 0.000 1.087 107 Y CA -0.904 57.137 58.100 -0.098 0.000 1.272 107 Y CB 0.020 38.328 38.460 -0.254 0.000 1.095 107 Y HN 0.387 nan 8.280 nan 0.000 0.620 108 T N 1.847 116.348 114.554 -0.088 0.000 2.828 108 T HA 0.302 4.650 4.350 -0.003 0.000 0.290 108 T C -1.911 172.619 174.700 -0.284 0.000 1.019 108 T CA -1.660 60.349 62.100 -0.152 0.000 1.031 108 T CB 1.631 70.468 68.868 -0.052 0.000 1.001 108 T HN 0.273 nan 8.240 nan 0.000 0.531 109 P HA -0.051 nan 4.420 nan 0.000 0.216 109 P C 1.534 178.743 177.300 -0.151 0.000 1.150 109 P CA 1.536 64.522 63.100 -0.190 0.000 0.843 109 P CB -0.257 31.376 31.700 -0.112 0.000 0.787 110 A N -1.541 121.218 122.820 -0.102 0.000 1.968 110 A HA -0.114 4.204 4.320 -0.003 0.000 0.217 110 A C 2.095 179.661 177.584 -0.031 0.000 1.169 110 A CA 1.391 53.393 52.037 -0.059 0.000 0.638 110 A CB -1.214 17.761 19.000 -0.042 0.000 0.812 110 A HN 0.118 nan 8.150 nan 0.000 0.446 111 M N -0.945 118.617 119.600 -0.063 0.000 2.156 111 M HA -0.157 4.321 4.480 -0.003 0.000 0.264 111 M C 2.348 178.634 176.300 -0.024 0.000 1.067 111 M CA 1.341 56.645 55.300 0.006 0.000 1.131 111 M CB -0.400 32.254 32.600 0.090 0.000 1.368 111 M HN 0.452 nan 8.290 nan 0.000 0.416 112 Q N 0.613 120.229 119.800 -0.307 0.000 2.096 112 Q HA -0.201 4.137 4.340 -0.003 0.000 0.204 112 Q C 2.011 177.969 176.000 -0.071 0.000 0.982 112 Q CA 1.704 57.312 55.803 -0.325 0.000 0.850 112 Q CB -0.386 28.040 28.738 -0.520 0.000 0.901 112 Q HN 0.601 nan 8.270 nan 0.000 0.422 113 R N -0.840 119.626 120.500 -0.057 0.000 2.236 113 R HA -0.096 4.241 4.340 -0.003 0.000 0.208 113 R C 1.736 178.056 176.300 0.034 0.000 1.036 113 R CA 0.860 56.949 56.100 -0.018 0.000 1.001 113 R CB -0.332 29.944 30.300 -0.040 0.000 0.896 113 R HN 0.188 nan 8.270 nan 0.000 0.464 114 Y N 1.706 121.949 120.300 -0.096 0.000 2.206 114 Y HA -0.017 4.531 4.550 -0.004 0.000 0.292 114 Y C 2.148 177.957 175.900 -0.152 0.000 1.123 114 Y CA 0.614 58.644 58.100 -0.117 0.000 1.142 114 Y CB -0.311 38.074 38.460 -0.125 0.000 1.006 114 Y HN -0.147 nan 8.280 nan 0.000 0.518 115 V N 0.978 120.956 119.914 0.107 0.000 2.295 115 V HA -0.328 3.790 4.120 -0.003 0.000 0.246 115 V C 2.473 178.534 176.094 -0.055 0.000 1.049 115 V CA 2.360 64.628 62.300 -0.053 0.000 1.024 115 V CB -0.710 31.151 31.823 0.065 0.000 0.648 115 V HN 0.319 nan 8.190 nan 0.000 0.447 116 K N 0.126 120.558 120.400 0.053 0.000 2.044 116 K HA -0.291 4.027 4.320 -0.003 0.000 0.210 116 K C 2.356 178.968 176.600 0.021 0.000 1.049 116 K CA 2.021 58.351 56.287 0.073 0.000 0.927 116 K CB -0.176 32.348 32.500 0.041 0.000 0.713 116 K HN 0.212 nan 8.250 nan 0.000 0.443 117 R N 0.684 121.173 120.500 -0.019 0.000 2.081 117 R HA -0.082 4.256 4.340 -0.003 0.000 0.235 117 R C 2.071 178.294 176.300 -0.128 0.000 1.131 117 R CA 1.218 57.287 56.100 -0.052 0.000 0.960 117 R CB -0.760 29.503 30.300 -0.063 0.000 0.856 117 R HN 0.202 nan 8.270 nan 0.000 0.436 118 L N 0.342 121.432 121.223 -0.222 0.000 2.012 118 L HA -0.189 4.149 4.340 -0.003 0.000 0.210 118 L C 2.354 179.085 176.870 -0.233 0.000 1.073 118 L CA 1.907 56.535 54.840 -0.352 0.000 0.748 118 L CB -1.392 40.411 42.059 -0.427 0.000 0.891 118 L HN 0.347 nan 8.230 nan 0.000 0.431 119 H N -0.331 118.689 119.070 -0.084 0.000 2.387 119 H HA -0.103 4.451 4.556 -0.002 0.000 0.299 119 H C 2.195 177.492 175.328 -0.051 0.000 1.090 119 H CA 1.275 57.285 56.048 -0.063 0.000 1.332 119 H CB 0.068 29.803 29.762 -0.044 0.000 1.386 119 H HN 0.479 nan 8.280 nan 0.000 0.516 120 E N 0.118 120.360 120.200 0.069 0.000 2.038 120 E HA -0.121 4.227 4.350 -0.003 0.000 0.195 120 E C 2.443 179.054 176.600 0.018 0.000 1.000 120 E CA 1.259 57.679 56.400 0.034 0.000 0.803 120 E CB 0.038 29.750 29.700 0.019 0.000 0.750 120 E HN 0.098 nan 8.360 nan 0.000 0.448 121 V N 0.663 120.576 119.914 -0.000 0.000 2.295 121 V HA -0.214 3.904 4.120 -0.003 0.000 0.246 121 V C 2.315 178.411 176.094 0.002 0.000 1.049 121 V CA 2.053 64.360 62.300 0.012 0.000 1.024 121 V CB -0.905 30.933 31.823 0.024 0.000 0.648 121 V HN 0.449 nan 8.190 nan 0.000 0.447 122 G N -0.723 108.064 108.800 -0.022 0.000 2.432 122 G HA2 -0.215 3.743 3.960 -0.003 0.000 0.219 122 G HA3 -0.215 3.743 3.960 -0.003 0.000 0.219 122 G C 1.783 176.674 174.900 -0.014 0.000 1.135 122 G CA 0.569 45.648 45.100 -0.034 0.000 0.767 122 G HN 0.440 nan 8.290 nan 0.000 0.550 123 R N -0.592 119.912 120.500 0.007 0.000 2.100 123 R HA 0.068 4.406 4.340 -0.003 0.000 0.220 123 R C 2.398 178.698 176.300 0.000 0.000 1.091 123 R CA 1.571 57.672 56.100 0.002 0.000 0.986 123 R CB 0.019 30.322 30.300 0.005 0.000 0.888 123 R HN 0.363 nan 8.270 nan 0.000 0.444 124 T N -0.695 113.863 114.554 0.006 0.000 2.999 124 T HA 0.121 4.469 4.350 -0.003 0.000 0.247 124 T C 0.266 174.974 174.700 0.013 0.000 1.012 124 T CA 0.208 62.313 62.100 0.008 0.000 1.048 124 T CB 0.485 69.358 68.868 0.009 0.000 1.020 124 T HN 0.138 nan 8.240 nan 0.000 0.478 125 E N 1.988 122.200 120.200 0.020 0.000 3.568 125 E HA 0.185 4.533 4.350 -0.003 0.000 0.213 125 E C -2.077 174.548 176.600 0.041 0.000 1.197 125 E CA -1.822 54.597 56.400 0.031 0.000 1.126 125 E CB 1.347 31.070 29.700 0.037 0.000 1.285 125 E HN 0.184 nan 8.360 nan 0.000 0.418 126 P HA -0.217 nan 4.420 nan 0.000 0.221 126 P C 0.467 177.827 177.300 0.101 0.000 1.145 126 P CA 1.192 64.317 63.100 0.042 0.000 0.795 126 P CB 0.386 32.100 31.700 0.023 0.000 0.775 127 E N 0.249 120.502 120.200 0.088 0.000 2.265 127 E HA -0.101 4.247 4.350 -0.003 0.000 0.196 127 E C 1.913 178.586 176.600 0.122 0.000 0.996 127 E CA 0.843 57.304 56.400 0.101 0.000 0.832 127 E CB -1.022 28.716 29.700 0.064 0.000 0.756 127 E HN 0.353 nan 8.360 nan 0.000 0.491 128 L N -0.130 121.166 121.223 0.121 0.000 2.585 128 L HA 0.144 4.482 4.340 -0.003 0.000 0.226 128 L C 1.658 178.655 176.870 0.212 0.000 1.113 128 L CA -0.210 54.713 54.840 0.138 0.000 0.876 128 L CB -0.065 42.062 42.059 0.114 0.000 1.072 128 L HN 0.123 nan 8.230 nan 0.000 0.468 129 L N 0.129 121.486 121.223 0.225 0.000 2.131 129 L HA -0.154 4.184 4.340 -0.003 0.000 0.210 129 L C 2.405 179.540 176.870 0.441 0.000 1.092 129 L CA 1.575 56.574 54.840 0.265 0.000 0.759 129 L CB -0.306 41.799 42.059 0.077 0.000 0.903 129 L HN 0.001 nan 8.230 nan 0.000 0.435 130 V N -0.290 119.902 119.914 0.464 0.000 2.380 130 V HA -0.344 3.774 4.120 -0.003 0.000 0.251 130 V C 2.753 179.061 176.094 0.357 0.000 1.063 130 V CA 1.593 64.149 62.300 0.426 0.000 1.055 130 V CB -1.644 30.308 31.823 0.216 0.000 0.657 130 V HN 0.585 nan 8.190 nan 0.000 0.455 131 A N -0.589 122.371 122.820 0.233 0.000 1.902 131 A HA -0.253 4.065 4.320 -0.003 0.000 0.217 131 A C 2.014 179.625 177.584 0.044 0.000 1.181 131 A CA 2.247 54.355 52.037 0.117 0.000 0.623 131 A CB -0.729 18.259 19.000 -0.019 0.000 0.818 131 A HN 0.682 nan 8.150 nan 0.000 0.443 132 H N -0.724 118.418 119.070 0.121 0.000 2.307 132 H HA 0.167 4.722 4.556 -0.003 0.000 0.303 132 H C 2.523 177.911 175.328 0.099 0.000 1.073 132 H CA 1.481 57.553 56.048 0.041 0.000 1.338 132 H CB -0.163 29.611 29.762 0.020 0.000 1.389 132 H HN 0.500 nan 8.280 nan 0.000 0.503 133 A N 0.543 123.615 122.820 0.420 0.000 1.883 133 A HA -0.282 4.036 4.320 -0.003 0.000 0.217 133 A C 2.158 180.056 177.584 0.523 0.000 1.186 133 A CA 1.970 54.349 52.037 0.570 0.000 0.624 133 A CB -1.132 18.425 19.000 0.929 0.000 0.822 133 A HN 0.561 nan 8.150 nan 0.000 0.444 134 Y N 1.857 122.364 120.300 0.344 0.000 2.070 134 Y HA -0.262 4.285 4.550 -0.004 0.000 0.280 134 Y C 2.992 178.922 175.900 0.051 0.000 1.148 134 Y CA 2.758 60.967 58.100 0.183 0.000 1.125 134 Y CB -1.057 37.549 38.460 0.243 0.000 0.975 134 Y HN 0.464 nan 8.280 nan 0.000 0.492 135 T N -0.954 113.526 114.554 -0.123 0.000 2.746 135 T HA -0.161 4.187 4.350 -0.003 0.000 0.267 135 T C 2.123 176.677 174.700 -0.243 0.000 1.039 135 T CA 1.330 63.227 62.100 -0.338 0.000 1.142 135 T CB -0.384 68.170 68.868 -0.522 0.000 0.866 135 T HN 0.200 nan 8.240 nan 0.000 0.444 136 R N 0.078 120.485 120.500 -0.155 0.000 2.064 136 R HA 0.014 4.352 4.340 -0.003 0.000 0.228 136 R C 2.381 178.681 176.300 -0.000 0.000 1.144 136 R CA 1.518 57.533 56.100 -0.141 0.000 0.932 136 R CB -0.954 29.155 30.300 -0.318 0.000 0.833 136 R HN 0.492 nan 8.270 nan 0.000 0.429 137 Y N 0.821 121.200 120.300 0.132 0.000 2.070 137 Y HA -0.207 4.341 4.550 -0.004 0.000 0.279 137 Y C 2.331 178.188 175.900 -0.072 0.000 1.134 137 Y CA 1.251 59.441 58.100 0.151 0.000 1.113 137 Y CB -0.738 37.806 38.460 0.140 0.000 0.981 137 Y HN -0.031 nan 8.280 nan 0.000 0.487 138 L N -0.545 120.646 121.223 -0.053 0.000 2.201 138 L HA -0.080 4.258 4.340 -0.003 0.000 0.212 138 L C 2.538 179.327 176.870 -0.134 0.000 1.105 138 L CA 1.808 56.532 54.840 -0.192 0.000 0.775 138 L CB -1.407 40.437 42.059 -0.359 0.000 0.913 138 L HN 0.291 nan 8.230 nan 0.000 0.440 139 G N -1.126 107.615 108.800 -0.099 0.000 2.394 139 G HA2 -0.209 3.749 3.960 -0.003 0.000 0.214 139 G HA3 -0.209 3.749 3.960 -0.003 0.000 0.214 139 G C 1.270 176.226 174.900 0.093 0.000 1.176 139 G CA 0.599 45.700 45.100 0.003 0.000 0.786 139 G HN 0.309 nan 8.290 nan 0.000 0.533 140 D N 0.171 120.662 120.400 0.151 0.000 2.117 140 D HA -0.070 4.568 4.640 -0.003 0.000 0.198 140 D C 2.400 178.805 176.300 0.175 0.000 0.982 140 D CA 0.444 54.597 54.000 0.255 0.000 0.828 140 D CB -0.326 40.732 40.800 0.430 0.000 0.967 140 D HN 0.242 nan 8.370 nan 0.000 0.464 141 L N 0.867 122.072 121.223 -0.029 0.000 2.042 141 L HA -0.143 4.195 4.340 -0.003 0.000 0.210 141 L C 2.032 178.835 176.870 -0.113 0.000 1.076 141 L CA 1.692 56.325 54.840 -0.345 0.000 0.749 141 L CB -0.522 41.090 42.059 -0.746 0.000 0.893 141 L HN -0.157 nan 8.230 nan 0.000 0.432 142 S N -0.509 115.159 115.700 -0.052 0.000 2.406 142 S HA 0.025 4.493 4.470 -0.003 0.000 0.228 142 S C 1.668 176.295 174.600 0.045 0.000 1.020 142 S CA 0.927 59.124 58.200 -0.005 0.000 0.965 142 S CB -0.507 62.695 63.200 0.003 0.000 0.798 142 S HN 0.676 nan 8.310 nan 0.000 0.488 143 G N 0.438 109.292 108.800 0.090 0.000 3.088 143 G HA2 0.330 4.288 3.960 -0.003 0.000 0.217 143 G HA3 0.330 4.288 3.960 -0.003 0.000 0.217 143 G C 1.189 176.182 174.900 0.156 0.000 1.159 143 G CA 0.407 45.570 45.100 0.106 0.000 0.760 143 G HN 0.493 nan 8.290 nan 0.000 0.550 144 G N 0.988 109.920 108.800 0.219 0.000 2.480 144 G HA2 -0.235 3.723 3.960 -0.003 0.000 0.216 144 G HA3 -0.235 3.723 3.960 -0.003 0.000 0.216 144 G C 1.754 176.803 174.900 0.248 0.000 1.200 144 G CA 0.961 46.286 45.100 0.374 0.000 0.782 144 G HN 0.328 nan 8.290 nan 0.000 0.554 145 Q N 0.223 120.106 119.800 0.138 0.000 2.112 145 Q HA -0.093 4.245 4.340 -0.003 0.000 0.206 145 Q C 2.958 178.961 176.000 0.005 0.000 0.987 145 Q CA 1.190 57.030 55.803 0.061 0.000 0.858 145 Q CB -1.083 27.680 28.738 0.042 0.000 0.905 145 Q HN 0.402 nan 8.270 nan 0.000 0.420 146 V N 1.078 120.996 119.914 0.008 0.000 2.295 146 V HA -0.228 3.890 4.120 -0.003 0.000 0.246 146 V C 2.442 178.496 176.094 -0.066 0.000 1.049 146 V CA 1.378 63.662 62.300 -0.026 0.000 1.024 146 V CB -0.569 31.241 31.823 -0.022 0.000 0.648 146 V HN 0.255 nan 8.190 nan 0.000 0.447 147 L N -0.258 120.920 121.223 -0.075 0.000 2.093 147 L HA -0.188 4.150 4.340 -0.003 0.000 0.208 147 L C 2.577 179.291 176.870 -0.260 0.000 1.085 147 L CA 1.682 56.423 54.840 -0.166 0.000 0.755 147 L CB -0.583 41.423 42.059 -0.089 0.000 0.904 147 L HN 0.321 nan 8.230 nan 0.000 0.435 148 K N 0.694 120.850 120.400 -0.407 0.000 2.026 148 K HA -0.213 4.105 4.320 -0.003 0.000 0.208 148 K C 2.129 178.572 176.600 -0.261 0.000 1.048 148 K CA 1.475 57.422 56.287 -0.568 0.000 0.929 148 K CB 0.069 32.363 32.500 -0.343 0.000 0.713 148 K HN 0.208 nan 8.250 nan 0.000 0.439 149 K N 0.473 120.786 120.400 -0.145 0.000 2.057 149 K HA -0.110 4.208 4.320 -0.003 0.000 0.207 149 K C 2.183 178.736 176.600 -0.077 0.000 1.049 149 K CA 1.558 57.791 56.287 -0.090 0.000 0.931 149 K CB -0.173 32.292 32.500 -0.057 0.000 0.714 149 K HN 0.203 nan 8.250 nan 0.000 0.440 150 I N 1.101 121.639 120.570 -0.052 0.000 2.163 150 I HA -0.313 3.855 4.170 -0.003 0.000 0.243 150 I C 2.548 178.646 176.117 -0.031 0.000 1.085 150 I CA 1.174 62.475 61.300 0.002 0.000 1.347 150 I CB -0.444 37.613 38.000 0.095 0.000 1.044 150 I HN 0.169 nan 8.210 nan 0.000 0.408 151 A N 0.262 123.035 122.820 -0.078 0.000 1.883 151 A HA -0.295 4.023 4.320 -0.003 0.000 0.217 151 A C 2.242 179.680 177.584 -0.242 0.000 1.186 151 A CA 1.841 53.698 52.037 -0.300 0.000 0.624 151 A CB -0.742 17.948 19.000 -0.517 0.000 0.822 151 A HN 0.474 nan 8.150 nan 0.000 0.444 152 Q N -0.485 119.219 119.800 -0.160 0.000 2.061 152 Q HA -0.190 4.148 4.340 -0.003 0.000 0.204 152 Q C 2.120 178.077 176.000 -0.072 0.000 0.984 152 Q CA 1.658 57.404 55.803 -0.095 0.000 0.846 152 Q CB -0.149 28.544 28.738 -0.076 0.000 0.902 152 Q HN 0.494 nan 8.270 nan 0.000 0.421 153 K N 0.353 120.711 120.400 -0.069 0.000 2.001 153 K HA -0.062 4.256 4.320 -0.003 0.000 0.208 153 K C 2.044 178.611 176.600 -0.055 0.000 1.048 153 K CA 1.393 57.649 56.287 -0.052 0.000 0.932 153 K CB -0.564 31.911 32.500 -0.042 0.000 0.715 153 K HN 0.174 nan 8.250 nan 0.000 0.437 154 A N 1.088 123.863 122.820 -0.074 0.000 2.014 154 A HA -0.011 4.307 4.320 -0.003 0.000 0.218 154 A C 2.151 179.684 177.584 -0.085 0.000 1.163 154 A CA 0.996 52.983 52.037 -0.082 0.000 0.652 154 A CB -0.370 18.567 19.000 -0.105 0.000 0.808 154 A HN 0.189 nan 8.150 nan 0.000 0.449 155 L N -1.342 119.823 121.223 -0.096 0.000 2.556 155 L HA 0.092 4.429 4.340 -0.003 0.000 0.226 155 L C 0.280 177.163 176.870 0.022 0.000 1.089 155 L CA 0.205 55.021 54.840 -0.041 0.000 0.864 155 L CB -0.089 41.933 42.059 -0.062 0.000 1.067 155 L HN 0.363 nan 8.230 nan 0.000 0.477 156 D N 2.577 122.977 120.400 -0.001 0.000 2.904 156 D HA -0.165 4.473 4.640 -0.003 0.000 0.231 156 D C -0.274 176.047 176.300 0.034 0.000 1.185 156 D CA 0.455 54.459 54.000 0.008 0.000 0.783 156 D CB -0.561 40.241 40.800 0.003 0.000 0.961 156 D HN 0.267 nan 8.370 nan 0.000 0.409 157 L N -0.179 121.069 121.223 0.041 0.000 2.439 157 L HA 0.736 5.074 4.340 -0.003 0.000 0.259 157 L C -1.358 175.514 176.870 0.003 0.000 1.129 157 L CA -1.503 53.366 54.840 0.048 0.000 0.803 157 L CB -0.029 42.048 42.059 0.031 0.000 1.161 157 L HN -0.030 nan 8.230 nan 0.000 0.462 158 P HA 0.141 nan 4.420 nan 0.000 0.276 158 P C -0.520 176.750 177.300 -0.050 0.000 1.261 158 P CA -0.586 62.508 63.100 -0.010 0.000 0.800 158 P CB 0.947 32.656 31.700 0.015 0.000 1.066 159 S N 0.315 115.988 115.700 -0.045 0.000 4.175 159 S HA 0.045 4.513 4.470 -0.003 0.000 0.193 159 S C 1.441 175.997 174.600 -0.073 0.000 1.373 159 S CA -0.079 58.085 58.200 -0.061 0.000 0.908 159 S CB -1.145 62.030 63.200 -0.042 0.000 1.547 159 S HN 0.504 nan 8.310 nan 0.000 0.440 160 S N 0.900 116.529 115.700 -0.120 0.000 2.501 160 S HA 0.222 4.690 4.470 -0.003 0.000 0.220 160 S C 1.673 176.173 174.600 -0.166 0.000 0.997 160 S CA 0.301 58.420 58.200 -0.134 0.000 0.919 160 S CB -0.277 62.809 63.200 -0.190 0.000 0.778 160 S HN 0.892 nan 8.310 nan 0.000 0.523 161 G N 1.666 110.358 108.800 -0.180 0.000 2.155 161 G HA2 -0.260 3.698 3.960 -0.003 0.000 0.257 161 G HA3 -0.260 3.698 3.960 -0.003 0.000 0.257 161 G C -0.236 174.547 174.900 -0.195 0.000 0.983 161 G CA 0.498 45.509 45.100 -0.148 0.000 0.676 161 G HN 0.891 nan 8.290 nan 0.000 0.528 162 E N -2.871 117.115 120.200 -0.356 0.000 2.430 162 E HA 0.626 4.974 4.350 -0.003 0.000 0.279 162 E C 0.634 176.749 176.600 -0.807 0.000 1.003 162 E CA -0.775 55.371 56.400 -0.423 0.000 0.801 162 E CB 1.338 30.847 29.700 -0.318 0.000 1.313 162 E HN 1.490 nan 8.360 nan 0.000 0.459 163 G N 0.489 109.012 108.800 -0.462 0.000 2.316 163 G HA2 -0.200 3.758 3.960 -0.003 0.000 0.203 163 G HA3 -0.200 3.758 3.960 -0.003 0.000 0.203 163 G C 0.348 175.515 174.900 0.446 0.000 0.999 163 G CA 0.048 44.989 45.100 -0.264 0.000 0.649 163 G HN 0.382 nan 8.290 nan 0.000 0.489 164 L N 0.888 122.277 121.223 0.275 0.000 3.289 164 L HA 0.538 4.876 4.340 -0.003 0.000 0.291 164 L C 2.246 179.337 176.870 0.368 0.000 1.279 164 L CA 0.419 55.566 54.840 0.511 0.000 1.025 164 L CB 0.613 42.903 42.059 0.386 0.000 1.413 164 L HN 0.265 nan 8.230 nan 0.000 0.593 165 A N 0.581 123.512 122.820 0.185 0.000 1.933 165 A HA -0.255 4.063 4.320 -0.003 0.000 0.218 165 A C 1.972 179.528 177.584 -0.048 0.000 1.175 165 A CA 1.441 53.503 52.037 0.042 0.000 0.628 165 A CB -0.508 18.482 19.000 -0.017 0.000 0.814 165 A HN 0.506 nan 8.150 nan 0.000 0.444 166 F N -0.021 119.831 119.950 -0.163 0.000 2.192 166 F HA -0.199 4.326 4.527 -0.004 0.000 0.301 166 F C 1.399 176.882 175.800 -0.528 0.000 1.079 166 F CA 1.466 59.205 58.000 -0.434 0.000 1.303 166 F CB -0.392 38.292 39.000 -0.527 0.000 1.024 166 F HN 0.199 nan 8.300 nan 0.000 0.494 167 F N 0.000 119.818 119.950 -0.220 0.000 2.802 167 F HA 0.117 4.642 4.527 -0.003 0.000 0.300 167 F C 0.774 176.467 175.800 -0.179 0.000 1.168 167 F CA 0.503 58.378 58.000 -0.208 0.000 1.433 167 F CB -0.575 38.477 39.000 0.087 0.000 1.115 167 F HN -0.279 nan 8.300 nan 0.000 0.582 168 T N 0.340 114.807 114.554 -0.145 0.000 2.809 168 T HA 0.335 4.682 4.350 -0.003 0.000 0.284 168 T C -0.807 173.744 174.700 -0.248 0.000 0.992 168 T CA -0.333 61.719 62.100 -0.079 0.000 0.957 168 T CB 0.548 69.395 68.868 -0.034 0.000 0.942 168 T HN -0.242 nan 8.240 nan 0.000 0.439 169 F N 4.979 124.807 119.950 -0.203 0.000 2.351 169 F HA 0.320 4.845 4.527 -0.004 0.000 0.362 169 F C -1.429 174.256 175.800 -0.191 0.000 1.131 169 F CA -2.326 55.526 58.000 -0.247 0.000 1.187 169 F CB 0.956 39.784 39.000 -0.286 0.000 1.434 169 F HN 0.443 nan 8.300 nan 0.000 0.553 170 P HA -0.181 nan 4.420 nan 0.000 0.217 170 P C 0.242 177.521 177.300 -0.035 0.000 1.148 170 P CA 1.540 64.609 63.100 -0.050 0.000 0.828 170 P CB 0.136 31.793 31.700 -0.072 0.000 0.783 171 N N -1.053 117.621 118.700 -0.044 0.000 2.313 171 N HA 0.189 4.927 4.740 -0.003 0.000 0.207 171 N C -0.131 175.325 175.510 -0.090 0.000 1.141 171 N CA -0.135 52.889 53.050 -0.044 0.000 0.830 171 N CB 0.031 38.506 38.487 -0.019 0.000 1.008 171 N HN 0.162 nan 8.380 nan 0.000 0.481 172 I N 0.610 121.115 120.570 -0.108 0.000 2.411 172 I HA 0.271 4.439 4.170 -0.003 0.000 0.284 172 I C 0.762 176.832 176.117 -0.078 0.000 1.012 172 I CA -0.451 60.751 61.300 -0.164 0.000 1.119 172 I CB 1.687 39.482 38.000 -0.342 0.000 1.261 172 I HN 0.023 nan 8.210 nan 0.000 0.448 173 A N 4.097 126.891 122.820 -0.043 0.000 1.854 173 A HA -0.033 4.285 4.320 -0.003 0.000 0.214 173 A C 1.239 178.814 177.584 -0.016 0.000 1.192 173 A CA 1.071 53.096 52.037 -0.020 0.000 0.611 173 A CB 0.008 19.005 19.000 -0.006 0.000 0.832 173 A HN 0.546 nan 8.150 nan 0.000 0.442 174 S N -1.379 114.316 115.700 -0.007 0.000 2.594 174 S HA 0.553 5.021 4.470 -0.003 0.000 0.322 174 S C 0.812 175.417 174.600 0.009 0.000 1.085 174 S CA -0.016 58.184 58.200 0.001 0.000 1.116 174 S CB 1.141 64.348 63.200 0.011 0.000 0.979 174 S HN 0.776 nan 8.310 nan 0.000 0.465 175 A N 4.033 126.843 122.820 -0.018 0.000 1.908 175 A HA -0.094 4.224 4.320 -0.003 0.000 0.218 175 A C 2.302 179.902 177.584 0.025 0.000 1.181 175 A CA 2.493 54.514 52.037 -0.026 0.000 0.627 175 A CB -1.627 17.334 19.000 -0.065 0.000 0.818 175 A HN 1.019 nan 8.150 nan 0.000 0.445 176 T N -1.676 112.886 114.554 0.014 0.000 2.708 176 T HA -0.154 4.194 4.350 -0.003 0.000 0.266 176 T C 1.824 176.535 174.700 0.018 0.000 1.037 176 T CA 1.624 63.733 62.100 0.015 0.000 1.146 176 T CB -0.342 68.531 68.868 0.009 0.000 0.865 176 T HN 0.540 nan 8.240 nan 0.000 0.435 177 K N -0.002 120.412 120.400 0.023 0.000 2.097 177 K HA 0.091 4.409 4.320 -0.003 0.000 0.205 177 K C 1.954 178.556 176.600 0.002 0.000 1.050 177 K CA 1.133 57.428 56.287 0.013 0.000 0.938 177 K CB -0.355 32.156 32.500 0.018 0.000 0.718 177 K HN 0.350 nan 8.250 nan 0.000 0.442 178 F N 2.493 122.380 119.950 -0.105 0.000 2.113 178 F HA -0.146 4.379 4.527 -0.004 0.000 0.297 178 F C 1.812 177.543 175.800 -0.113 0.000 1.103 178 F CA 1.512 59.412 58.000 -0.167 0.000 1.248 178 F CB 0.061 38.923 39.000 -0.230 0.000 0.999 178 F HN -0.185 nan 8.300 nan 0.000 0.475 179 K N -0.155 120.211 120.400 -0.058 0.000 2.147 179 K HA -0.218 4.100 4.320 -0.003 0.000 0.205 179 K C 2.090 178.655 176.600 -0.059 0.000 1.049 179 K CA 1.706 57.955 56.287 -0.064 0.000 0.936 179 K CB -0.298 32.215 32.500 0.021 0.000 0.722 179 K HN 0.460 nan 8.250 nan 0.000 0.446 180 Q N 0.463 120.226 119.800 -0.062 0.000 2.084 180 Q HA -0.160 4.178 4.340 -0.003 0.000 0.202 180 Q C 2.156 178.110 176.000 -0.077 0.000 0.978 180 Q CA 1.101 56.879 55.803 -0.041 0.000 0.844 180 Q CB -0.087 28.634 28.738 -0.029 0.000 0.898 180 Q HN 0.187 nan 8.270 nan 0.000 0.426 181 L N -0.619 120.503 121.223 -0.169 0.000 2.056 181 L HA -0.170 4.168 4.340 -0.003 0.000 0.207 181 L C 2.073 178.842 176.870 -0.168 0.000 1.078 181 L CA 1.740 56.469 54.840 -0.186 0.000 0.749 181 L CB -0.722 41.163 42.059 -0.291 0.000 0.901 181 L HN 0.165 nan 8.230 nan 0.000 0.433 182 Y N 0.531 120.555 120.300 -0.460 0.000 2.145 182 Y HA -0.222 4.326 4.550 -0.004 0.000 0.286 182 Y C 2.705 178.556 175.900 -0.082 0.000 1.145 182 Y CA 1.939 59.887 58.100 -0.253 0.000 1.148 182 Y CB -0.114 38.123 38.460 -0.371 0.000 0.981 182 Y HN 0.153 nan 8.280 nan 0.000 0.507 183 R N -1.042 119.549 120.500 0.152 0.000 2.096 183 R HA -0.169 4.169 4.340 -0.003 0.000 0.235 183 R C 2.633 178.916 176.300 -0.028 0.000 1.127 183 R CA 1.313 57.454 56.100 0.068 0.000 0.968 183 R CB -0.732 29.614 30.300 0.077 0.000 0.861 183 R HN 0.281 nan 8.270 nan 0.000 0.440 184 S N 0.555 116.234 115.700 -0.034 0.000 2.356 184 S HA -0.124 4.344 4.470 -0.003 0.000 0.223 184 S C 2.013 176.568 174.600 -0.076 0.000 1.032 184 S CA 1.027 59.198 58.200 -0.048 0.000 1.005 184 S CB 0.025 63.202 63.200 -0.039 0.000 0.867 184 S HN 0.200 nan 8.310 nan 0.000 0.449 185 R N 0.584 121.022 120.500 -0.103 0.000 2.073 185 R HA -0.013 4.325 4.340 -0.003 0.000 0.234 185 R C 2.445 178.633 176.300 -0.186 0.000 1.134 185 R CA 1.596 57.603 56.100 -0.155 0.000 0.952 185 R CB -1.084 29.085 30.300 -0.219 0.000 0.850 185 R HN 0.560 nan 8.270 nan 0.000 0.433 186 M N 1.080 120.553 119.600 -0.212 0.000 2.175 186 M HA -0.117 4.361 4.480 -0.003 0.000 0.264 186 M C 1.124 177.341 176.300 -0.138 0.000 1.063 186 M CA 1.591 56.774 55.300 -0.196 0.000 1.119 186 M CB -0.038 32.439 32.600 -0.206 0.000 1.377 186 M HN -0.014 nan 8.290 nan 0.000 0.415 187 N N 0.268 118.901 118.700 -0.112 0.000 2.459 187 N HA -0.049 4.688 4.740 -0.003 0.000 0.181 187 N C 1.266 176.737 175.510 -0.065 0.000 1.046 187 N CA 1.464 54.466 53.050 -0.080 0.000 0.904 187 N CB -0.164 38.287 38.487 -0.059 0.000 0.964 187 N HN 0.473 nan 8.380 nan 0.000 0.444 188 S N -0.415 115.242 115.700 -0.071 0.000 2.582 188 S HA 0.193 4.661 4.470 -0.003 0.000 0.234 188 S C 0.334 174.896 174.600 -0.063 0.000 0.961 188 S CA -0.541 57.624 58.200 -0.059 0.000 0.953 188 S CB -0.097 63.069 63.200 -0.056 0.000 0.800 188 S HN 0.017 nan 8.310 nan 0.000 0.471 189 L N 3.319 124.498 121.223 -0.073 0.000 2.361 189 L HA 0.337 4.675 4.340 -0.003 0.000 0.278 189 L C 0.400 177.244 176.870 -0.045 0.000 1.113 189 L CA -0.159 54.640 54.840 -0.068 0.000 0.849 189 L CB 0.526 42.535 42.059 -0.083 0.000 1.155 189 L HN 0.369 nan 8.230 nan 0.000 0.452 190 E N 7.030 127.209 120.200 -0.036 0.000 2.161 190 E HA 0.260 4.608 4.350 -0.003 0.000 0.263 190 E C -1.008 175.582 176.600 -0.016 0.000 1.185 190 E CA -0.045 56.341 56.400 -0.024 0.000 0.938 190 E CB 0.110 29.797 29.700 -0.021 0.000 1.023 190 E HN 0.650 nan 8.360 nan 0.000 0.433 191 M N 1.429 121.021 119.600 -0.013 0.000 2.484 191 M HA 0.401 4.879 4.480 -0.003 0.000 0.289 191 M C -0.579 175.719 176.300 -0.003 0.000 1.206 191 M CA -0.992 54.305 55.300 -0.005 0.000 0.892 191 M CB 1.924 34.523 32.600 -0.003 0.000 1.712 191 M HN -0.100 nan 8.290 nan 0.000 0.462 192 T N 2.282 116.836 114.554 0.001 0.000 2.926 192 T HA 0.168 4.516 4.350 -0.003 0.000 0.307 192 T C -1.926 172.776 174.700 0.003 0.000 1.059 192 T CA -0.566 61.535 62.100 0.002 0.000 1.122 192 T CB 0.467 69.337 68.868 0.004 0.000 0.972 192 T HN 0.523 nan 8.240 nan 0.000 0.545 193 P HA -0.004 nan 4.420 nan 0.000 0.225 193 P C 0.948 178.252 177.300 0.007 0.000 1.148 193 P CA 0.479 63.582 63.100 0.004 0.000 0.779 193 P CB 0.104 31.806 31.700 0.003 0.000 0.780 194 A N -0.997 121.828 122.820 0.008 0.000 1.911 194 A HA -0.043 4.274 4.320 -0.003 0.000 0.212 194 A C 2.134 179.725 177.584 0.013 0.000 1.189 194 A CA 1.082 53.124 52.037 0.010 0.000 0.639 194 A CB -1.249 17.756 19.000 0.008 0.000 0.839 194 A HN -0.002 nan 8.150 nan 0.000 0.449 195 V N 0.150 120.071 119.914 0.013 0.000 2.453 195 V HA -0.180 3.938 4.120 -0.003 0.000 0.247 195 V C 2.543 178.648 176.094 0.018 0.000 1.048 195 V CA 2.028 64.338 62.300 0.017 0.000 1.049 195 V CB -0.855 30.978 31.823 0.016 0.000 0.672 195 V HN 0.620 nan 8.190 nan 0.000 0.457 196 R N -0.154 120.354 120.500 0.013 0.000 2.096 196 R HA -0.197 4.141 4.340 -0.003 0.000 0.235 196 R C 2.445 178.755 176.300 0.017 0.000 1.127 196 R CA 1.551 57.658 56.100 0.012 0.000 0.968 196 R CB -0.228 30.076 30.300 0.006 0.000 0.861 196 R HN 0.507 nan 8.270 nan 0.000 0.440 197 Q N 0.353 120.163 119.800 0.017 0.000 2.123 197 Q HA -0.131 4.207 4.340 -0.003 0.000 0.199 197 Q C 1.889 177.903 176.000 0.022 0.000 0.966 197 Q CA 1.240 57.054 55.803 0.019 0.000 0.845 197 Q CB 0.123 28.870 28.738 0.016 0.000 0.907 197 Q HN 0.391 nan 8.270 nan 0.000 0.439 198 R N -0.410 120.104 120.500 0.023 0.000 2.096 198 R HA -0.082 4.255 4.340 -0.003 0.000 0.235 198 R C 2.372 178.690 176.300 0.031 0.000 1.127 198 R CA 1.311 57.427 56.100 0.026 0.000 0.968 198 R CB -0.379 29.938 30.300 0.028 0.000 0.861 198 R HN 0.125 nan 8.270 nan 0.000 0.440 199 V N 1.671 121.605 119.914 0.034 0.000 2.343 199 V HA -0.222 3.896 4.120 -0.003 0.000 0.247 199 V C 2.332 178.448 176.094 0.037 0.000 1.051 199 V CA 1.662 63.986 62.300 0.040 0.000 1.036 199 V CB -0.387 31.461 31.823 0.041 0.000 0.654 199 V HN 0.250 nan 8.190 nan 0.000 0.451 200 I N -0.126 120.466 120.570 0.038 0.000 2.286 200 I HA -0.216 3.952 4.170 -0.003 0.000 0.248 200 I C 2.585 178.730 176.117 0.047 0.000 1.115 200 I CA 1.454 62.784 61.300 0.050 0.000 1.392 200 I CB -0.283 37.744 38.000 0.044 0.000 1.065 200 I HN 0.317 nan 8.210 nan 0.000 0.418 201 E N 1.003 121.222 120.200 0.032 0.000 2.106 201 E HA -0.253 4.095 4.350 -0.003 0.000 0.192 201 E C 1.927 178.533 176.600 0.010 0.000 0.984 201 E CA 1.166 57.581 56.400 0.025 0.000 0.806 201 E CB 0.008 29.721 29.700 0.021 0.000 0.750 201 E HN 0.262 nan 8.360 nan 0.000 0.458 202 E N -0.406 119.792 120.200 -0.004 0.000 2.208 202 E HA 0.030 4.378 4.350 -0.003 0.000 0.193 202 E C 1.687 178.188 176.600 -0.166 0.000 0.988 202 E CA 1.006 57.372 56.400 -0.057 0.000 0.828 202 E CB -0.308 29.381 29.700 -0.019 0.000 0.763 202 E HN 0.274 nan 8.360 nan 0.000 0.478 203 A N 1.062 123.837 122.820 -0.075 0.000 1.933 203 A HA -0.179 4.139 4.320 -0.003 0.000 0.218 203 A C 1.950 179.558 177.584 0.040 0.000 1.175 203 A CA 1.436 53.437 52.037 -0.060 0.000 0.628 203 A CB -0.353 18.716 19.000 0.116 0.000 0.814 203 A HN 0.078 nan 8.150 nan 0.000 0.444 204 K N -0.434 120.024 120.400 0.095 0.000 2.026 204 K HA -0.111 4.207 4.320 -0.003 0.000 0.208 204 K C 2.070 178.705 176.600 0.057 0.000 1.048 204 K CA 1.818 58.190 56.287 0.141 0.000 0.929 204 K CB -1.105 31.439 32.500 0.075 0.000 0.713 204 K HN 0.504 nan 8.250 nan 0.000 0.439 205 T N 1.812 116.344 114.554 -0.038 0.000 2.665 205 T HA -0.182 4.166 4.350 -0.003 0.000 0.268 205 T C 2.059 176.655 174.700 -0.174 0.000 1.035 205 T CA 1.698 63.749 62.100 -0.081 0.000 1.151 205 T CB -0.346 68.486 68.868 -0.060 0.000 0.862 205 T HN 0.370 nan 8.240 nan 0.000 0.438 206 A N 0.998 123.621 122.820 -0.329 0.000 1.873 206 A HA -0.075 4.243 4.320 -0.003 0.000 0.218 206 A C 2.046 179.379 177.584 -0.419 0.000 1.193 206 A CA 1.635 53.388 52.037 -0.474 0.000 0.629 206 A CB -1.159 17.417 19.000 -0.707 0.000 0.826 206 A HN 0.513 nan 8.150 nan 0.000 0.447 207 F N -0.194 119.646 119.950 -0.182 0.000 2.134 207 F HA -0.112 4.413 4.527 -0.003 0.000 0.299 207 F C 2.165 177.893 175.800 -0.120 0.000 1.097 207 F CA 1.230 59.153 58.000 -0.128 0.000 1.264 207 F CB -0.358 38.592 39.000 -0.083 0.000 1.001 207 F HN 0.099 nan 8.300 nan 0.000 0.479 208 L N -0.408 120.846 121.223 0.052 0.000 2.083 208 L HA -0.230 4.108 4.340 -0.003 0.000 0.209 208 L C 2.304 179.107 176.870 -0.111 0.000 1.083 208 L CA 1.011 55.847 54.840 -0.006 0.000 0.752 208 L CB -0.633 41.420 42.059 -0.009 0.000 0.899 208 L HN 0.208 nan 8.230 nan 0.000 0.433 209 L N -0.517 120.555 121.223 -0.251 0.000 2.083 209 L HA -0.202 4.136 4.340 -0.003 0.000 0.209 209 L C 2.347 178.982 176.870 -0.393 0.000 1.083 209 L CA 1.033 55.621 54.840 -0.420 0.000 0.752 209 L CB -0.553 40.988 42.059 -0.863 0.000 0.899 209 L HN 0.388 nan 8.230 nan 0.000 0.433 210 N N 0.178 118.659 118.700 -0.364 0.000 2.216 210 N HA -0.096 4.642 4.740 -0.003 0.000 0.183 210 N C 1.949 177.136 175.510 -0.539 0.000 1.017 210 N CA 1.238 54.020 53.050 -0.447 0.000 0.861 210 N CB 0.041 38.330 38.487 -0.330 0.000 0.986 210 N HN 0.337 nan 8.380 nan 0.000 0.428 211 I N 1.701 122.189 120.570 -0.136 0.000 2.179 211 I HA -0.308 3.860 4.170 -0.003 0.000 0.242 211 I C 2.515 178.658 176.117 0.044 0.000 1.088 211 I CA 1.172 62.526 61.300 0.090 0.000 1.357 211 I CB -0.225 37.859 38.000 0.140 0.000 1.051 211 I HN 0.170 nan 8.210 nan 0.000 0.409 212 Q N 0.872 120.652 119.800 -0.034 0.000 2.224 212 Q HA -0.208 4.130 4.340 -0.003 0.000 0.203 212 Q C 2.014 177.993 176.000 -0.034 0.000 0.970 212 Q CA 1.535 57.326 55.803 -0.020 0.000 0.865 212 Q CB -0.749 27.963 28.738 -0.043 0.000 0.922 212 Q HN 0.453 nan 8.270 nan 0.000 0.445 213 L N -0.414 120.739 121.223 -0.116 0.000 2.027 213 L HA 0.008 4.346 4.340 -0.003 0.000 0.206 213 L C 1.758 178.593 176.870 -0.059 0.000 1.074 213 L CA 1.614 56.378 54.840 -0.126 0.000 0.745 213 L CB -0.558 41.374 42.059 -0.211 0.000 0.898 213 L HN 0.156 nan 8.230 nan 0.000 0.433 214 F N 0.824 120.767 119.950 -0.011 0.000 2.126 214 F HA -0.183 4.342 4.527 -0.003 0.000 0.299 214 F C 2.510 178.324 175.800 0.023 0.000 1.096 214 F CA 1.585 59.579 58.000 -0.010 0.000 1.255 214 F CB -1.152 37.937 39.000 0.148 0.000 0.997 214 F HN 0.251 nan 8.300 nan 0.000 0.479 215 E N -0.196 120.145 120.200 0.236 0.000 2.085 215 E HA -0.254 4.094 4.350 -0.003 0.000 0.194 215 E C 2.126 178.781 176.600 0.090 0.000 0.994 215 E CA 1.407 57.896 56.400 0.149 0.000 0.801 215 E CB -0.328 29.438 29.700 0.110 0.000 0.743 215 E HN 0.527 nan 8.360 nan 0.000 0.453 216 E N 1.003 121.233 120.200 0.050 0.000 2.047 216 E HA -0.163 4.185 4.350 -0.003 0.000 0.191 216 E C 2.209 178.814 176.600 0.009 0.000 0.987 216 E CA 0.590 57.002 56.400 0.022 0.000 0.799 216 E CB 0.032 29.729 29.700 -0.005 0.000 0.752 216 E HN 0.187 nan 8.360 nan 0.000 0.449 217 L N 0.689 121.888 121.223 -0.041 0.000 2.079 217 L HA -0.228 4.110 4.340 -0.003 0.000 0.210 217 L C 2.813 179.695 176.870 0.021 0.000 1.081 217 L CA 1.269 56.046 54.840 -0.105 0.000 0.752 217 L CB -0.594 41.204 42.059 -0.435 0.000 0.896 217 L HN 0.245 nan 8.230 nan 0.000 0.433 218 Q N 0.610 120.473 119.800 0.106 0.000 2.084 218 Q HA -0.240 4.098 4.340 -0.003 0.000 0.202 218 Q C 2.001 178.036 176.000 0.058 0.000 0.978 218 Q CA 1.743 57.652 55.803 0.178 0.000 0.844 218 Q CB -0.075 28.780 28.738 0.195 0.000 0.898 218 Q HN 0.283 nan 8.270 nan 0.000 0.426 219 E N -0.263 119.957 120.200 0.033 0.000 2.051 219 E HA -0.125 4.223 4.350 -0.003 0.000 0.192 219 E C 1.902 178.503 176.600 0.002 0.000 0.991 219 E CA 1.320 57.714 56.400 -0.009 0.000 0.799 219 E CB -0.390 29.341 29.700 0.051 0.000 0.748 219 E HN 0.441 nan 8.360 nan 0.000 0.449 220 L N -0.153 121.095 121.223 0.041 0.000 2.012 220 L HA -0.226 4.112 4.340 -0.003 0.000 0.210 220 L C 2.522 179.426 176.870 0.057 0.000 1.073 220 L CA 1.150 56.026 54.840 0.059 0.000 0.748 220 L CB -0.533 41.555 42.059 0.048 0.000 0.891 220 L HN 0.198 nan 8.230 nan 0.000 0.431 221 L N -0.557 120.698 121.223 0.054 0.000 2.046 221 L HA -0.179 4.159 4.340 -0.003 0.000 0.208 221 L C 2.751 179.633 176.870 0.019 0.000 1.077 221 L CA 1.858 56.732 54.840 0.058 0.000 0.747 221 L CB -1.000 41.118 42.059 0.098 0.000 0.896 221 L HN 0.466 nan 8.230 nan 0.000 0.432 222 T N -4.755 109.767 114.554 -0.052 0.000 3.035 222 T HA -0.159 4.189 4.350 -0.003 0.000 0.268 222 T C 1.005 175.623 174.700 -0.137 0.000 1.109 222 T CA 0.907 62.918 62.100 -0.147 0.000 1.119 222 T CB -0.406 68.284 68.868 -0.297 0.000 0.900 222 T HN 0.468 nan 8.240 nan 0.000 0.503 223 H N 0.264 119.359 119.070 0.041 0.000 2.492 223 H HA 0.431 4.985 4.556 -0.004 0.000 0.264 223 H C -0.655 174.692 175.328 0.031 0.000 1.150 223 H CA -0.944 55.123 56.048 0.033 0.000 0.962 223 H CB 0.437 30.217 29.762 0.030 0.000 1.766 223 H HN 0.261 nan 8.280 nan 0.000 0.589 224 D N 0.000 120.481 120.400 0.135 0.000 6.856 224 D HA 0.000 4.638 4.640 -0.003 0.000 0.175 224 D CA 0.000 54.055 54.000 0.091 0.000 0.868 224 D CB 0.000 40.845 40.800 0.075 0.000 0.688 224 D HN 0.000 nan 8.370 nan 0.000 0.683