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 1epa_1_B DATA FIRST_RESID 1 DATA SEQUENCE AVVKDFDISK FLGFWYEIAF ASKMGTPGLA HKEEKMGAMV VELKENLLAL DATA SEQUENCE TTTYYSEDHc VLEKVTATEG DGPAKFQVTR LSGKKEVVVE ATDYLTYAII DATA SEQUENCE DITSLVAGAV HRTMKLYSRS LDDNGEALYN FRKITSDHGF SETDLYILKH DATA SEQUENCE DLTcVKVLQS AAES VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.538 177.584 -0.077 0.000 1.274 1 A CA 0.000 51.963 52.037 -0.124 0.000 0.836 1 A CB 0.000 18.930 19.000 -0.116 0.000 0.831 2 V N 0.526 120.390 119.914 -0.083 0.000 2.685 2 V HA 0.051 4.170 4.120 -0.003 0.000 0.244 2 V C 0.965 177.057 176.094 -0.004 0.000 1.054 2 V CA 1.538 63.821 62.300 -0.028 0.000 1.076 2 V CB 0.555 32.370 31.823 -0.013 0.000 0.725 2 V HN 1.129 nan 8.190 nan 0.000 0.467 3 V N -0.408 119.492 119.914 -0.023 0.000 2.455 3 V HA 0.324 4.442 4.120 -0.003 0.000 0.273 3 V C 0.627 176.789 176.094 0.114 0.000 1.045 3 V CA -0.289 62.059 62.300 0.080 0.000 0.976 3 V CB 0.559 32.467 31.823 0.141 0.000 0.993 3 V HN 0.311 nan 8.190 nan 0.000 0.475 4 K N 2.167 122.648 120.400 0.134 0.000 2.437 4 K HA 0.135 4.454 4.320 -0.003 0.000 0.198 4 K C 0.387 177.083 176.600 0.161 0.000 1.024 4 K CA 0.481 56.838 56.287 0.117 0.000 1.148 4 K CB 0.179 32.723 32.500 0.073 0.000 0.860 4 K HN 0.983 nan 8.250 nan 0.000 0.515 5 D N -0.240 120.307 120.400 0.245 0.000 2.740 5 D HA -0.020 4.619 4.640 -0.003 0.000 0.301 5 D C -0.372 176.086 176.300 0.263 0.000 1.408 5 D CA -0.567 53.546 54.000 0.189 0.000 0.808 5 D CB -0.458 40.395 40.800 0.089 0.000 1.128 5 D HN -0.079 nan 8.370 nan 0.000 0.465 6 F N 1.986 122.069 119.950 0.223 0.000 2.518 6 F HA 0.254 4.780 4.527 -0.003 0.000 0.359 6 F C 0.221 176.177 175.800 0.259 0.000 1.118 6 F CA 0.245 58.432 58.000 0.313 0.000 1.287 6 F CB 0.771 39.859 39.000 0.147 0.000 1.132 6 F HN -0.105 nan 8.300 nan 0.000 0.587 7 D N 5.485 125.710 120.400 -0.292 0.000 2.896 7 D HA 0.124 4.762 4.640 -0.003 0.000 0.241 7 D C 0.495 176.651 176.300 -0.241 0.000 1.188 7 D CA -0.401 53.528 54.000 -0.119 0.000 0.879 7 D CB 1.908 42.688 40.800 -0.032 0.000 1.553 7 D HN 0.595 nan 8.370 nan 0.000 0.515 8 I N 2.728 123.306 120.570 0.015 0.000 2.830 8 I HA -0.147 4.021 4.170 -0.003 0.000 0.263 8 I C 1.840 178.059 176.117 0.171 0.000 1.230 8 I CA 1.182 62.582 61.300 0.167 0.000 1.480 8 I CB -0.072 38.085 38.000 0.261 0.000 1.095 8 I HN 0.264 nan 8.210 nan 0.000 0.455 9 S N 0.449 116.199 115.700 0.084 0.000 2.420 9 S HA -0.211 4.258 4.470 -0.003 0.000 0.237 9 S C 1.728 176.327 174.600 -0.001 0.000 1.023 9 S CA 1.312 59.538 58.200 0.043 0.000 0.991 9 S CB -0.331 62.876 63.200 0.012 0.000 0.792 9 S HN 0.518 nan 8.310 nan 0.000 0.488 10 K N -0.313 120.056 120.400 -0.053 0.000 2.404 10 K HA 0.196 4.514 4.320 -0.003 0.000 0.194 10 K C -0.169 176.107 176.600 -0.539 0.000 1.023 10 K CA 0.266 56.380 56.287 -0.288 0.000 1.094 10 K CB 0.228 32.509 32.500 -0.364 0.000 0.841 10 K HN 0.322 nan 8.250 nan 0.000 0.523 11 F N 0.307 120.339 119.950 0.136 0.000 2.817 11 F HA 0.259 4.784 4.527 -0.003 0.000 0.319 11 F C 0.097 176.112 175.800 0.358 0.000 1.136 11 F CA -0.622 57.583 58.000 0.342 0.000 1.177 11 F CB 0.449 39.534 39.000 0.142 0.000 1.088 11 F HN -0.203 nan 8.300 nan 0.000 0.520 12 L N -0.219 121.161 121.223 0.261 0.000 2.439 12 L HA 0.810 5.148 4.340 -0.003 0.000 0.259 12 L C 1.061 178.028 176.870 0.161 0.000 1.129 12 L CA 0.073 55.035 54.840 0.202 0.000 0.803 12 L CB 0.575 42.694 42.059 0.100 0.000 1.161 12 L HN 0.322 nan 8.230 nan 0.000 0.462 13 G N 0.607 109.485 108.800 0.131 0.000 2.445 13 G HA2 -0.220 3.738 3.960 -0.003 0.000 0.212 13 G HA3 -0.220 3.738 3.960 -0.003 0.000 0.212 13 G C -1.281 173.679 174.900 0.099 0.000 1.217 13 G CA -0.539 44.605 45.100 0.072 0.000 1.002 13 G HN 0.445 nan 8.290 nan 0.000 0.574 14 F N 0.649 120.478 119.950 -0.202 0.000 2.421 14 F HA 0.783 5.308 4.527 -0.003 0.000 0.337 14 F C -0.464 175.093 175.800 -0.405 0.000 1.105 14 F CA -0.761 57.107 58.000 -0.220 0.000 1.049 14 F CB 1.228 40.082 39.000 -0.244 0.000 1.139 14 F HN 0.517 nan 8.300 nan 0.000 0.479 15 W N 4.688 125.512 121.300 -0.794 0.000 3.032 15 W HA 0.489 5.147 4.660 -0.003 0.000 0.335 15 W C -1.667 174.477 176.519 -0.625 0.000 1.154 15 W CA -0.705 56.389 57.345 -0.418 0.000 1.204 15 W CB 1.164 30.531 29.460 -0.155 0.000 1.416 15 W HN 0.283 nan 8.180 nan 0.000 0.521 16 Y N 0.899 121.286 120.300 0.145 0.000 2.361 16 Y HA 0.279 4.828 4.550 -0.002 0.000 0.332 16 Y C 0.426 176.397 175.900 0.119 0.000 1.101 16 Y CA -1.001 57.149 58.100 0.084 0.000 1.137 16 Y CB 1.321 39.821 38.460 0.067 0.000 1.207 16 Y HN 0.289 nan 8.280 nan 0.000 0.463 17 E N 3.802 124.077 120.200 0.125 0.000 2.046 17 E HA 0.172 4.520 4.350 -0.003 0.000 0.279 17 E C 0.153 176.694 176.600 -0.098 0.000 0.989 17 E CA -0.165 56.100 56.400 -0.225 0.000 0.798 17 E CB 0.436 29.994 29.700 -0.236 0.000 1.086 17 E HN 0.678 nan 8.360 nan 0.000 0.399 18 I N 2.557 123.044 120.570 -0.139 0.000 2.406 18 I HA 0.067 4.235 4.170 -0.003 0.000 0.249 18 I C 0.959 176.998 176.117 -0.131 0.000 1.122 18 I CA 0.859 62.101 61.300 -0.097 0.000 1.431 18 I CB -0.729 37.220 38.000 -0.085 0.000 1.087 18 I HN 0.425 nan 8.210 nan 0.000 0.424 19 A N 0.285 122.956 122.820 -0.249 0.000 2.612 19 A HA 0.652 4.970 4.320 -0.003 0.000 0.293 19 A C -1.307 176.178 177.584 -0.166 0.000 1.075 19 A CA -0.478 51.420 52.037 -0.232 0.000 0.680 19 A CB 1.258 20.032 19.000 -0.376 0.000 1.279 19 A HN 0.135 nan 8.150 nan 0.000 0.411 20 F N -1.337 118.595 119.950 -0.030 0.000 2.643 20 F HA 0.926 5.452 4.527 -0.002 0.000 0.314 20 F C -0.283 175.644 175.800 0.211 0.000 1.096 20 F CA -0.893 57.159 58.000 0.088 0.000 0.953 20 F CB 1.603 40.616 39.000 0.021 0.000 1.345 20 F HN 1.076 nan 8.300 nan 0.000 0.468 21 A N 1.650 124.597 122.820 0.212 0.000 2.335 21 A HA 0.764 5.083 4.320 -0.003 0.000 0.304 21 A C -1.012 176.621 177.584 0.082 0.000 1.118 21 A CA -0.512 51.419 52.037 -0.175 0.000 0.757 21 A CB 1.217 19.653 19.000 -0.940 0.000 1.188 21 A HN 0.922 nan 8.150 nan 0.000 0.460 22 S N 1.376 117.323 115.700 0.412 0.000 2.564 22 S HA 0.632 5.101 4.470 -0.003 0.000 0.274 22 S C -0.465 174.393 174.600 0.431 0.000 1.124 22 S CA -0.561 57.933 58.200 0.491 0.000 0.869 22 S CB 1.323 64.784 63.200 0.436 0.000 1.105 22 S HN 0.718 nan 8.310 nan 0.000 0.472 23 K N 0.833 121.355 120.400 0.203 0.000 0.000 23 K HA 0.959 5.277 4.320 -0.003 0.000 0.000 23 K C 0.120 176.679 176.600 -0.068 0.000 0.000 23 K CA -0.325 55.997 56.287 0.058 0.000 0.000 23 K CB 1.466 33.992 32.500 0.043 0.000 0.000 23 K HN 0.740 nan 8.250 nan 0.000 0.000 24 M N -0.981 nan 119.600 nan 0.000 0.000 24 M HA 0.581 5.060 4.480 -0.003 0.000 0.000 24 M C -0.973 nan 176.300 nan 0.000 0.000 24 M CA -0.212 55.095 55.300 0.012 0.000 0.000 24 M CB 0.953 nan 32.600 nan 0.000 0.000 24 M HN 0.792 nan 8.290 nan 0.000 0.000 25 G N -1.937 nan 108.800 nan 0.000 0.000 25 G HA2 1.113 5.071 3.960 -0.003 0.000 0.000 25 G HA3 1.113 5.071 3.960 -0.003 0.000 0.000 25 G C -0.403 nan 174.900 nan 0.000 0.000 25 G CA 1.194 46.300 45.100 0.009 0.000 0.000 25 G HN 3.285 nan 8.290 nan 0.000 0.000 26 T N -2.645 nan 114.554 nan 0.000 0.000 26 T HA 1.134 5.483 4.350 -0.003 0.000 0.000 26 T C -1.734 nan 174.700 nan 0.000 0.000 26 T CA 0.739 62.858 62.100 0.033 0.000 0.000 26 T CB 0.633 nan 68.868 nan 0.000 0.000 26 T HN 2.695 nan 8.240 nan 0.000 0.000 27 P HA 1.055 5.473 4.420 -0.003 0.000 0.000 27 P C -0.742 nan 177.300 nan 0.000 0.000 27 P CA 0.403 63.502 63.100 -0.002 0.000 0.000 27 P CB 0.758 nan 31.700 nan 0.000 0.000 28 G N -2.910 nan 108.800 nan 0.000 0.000 28 G HA2 0.971 4.929 3.960 -0.003 0.000 0.000 28 G HA3 0.971 4.929 3.960 -0.003 0.000 0.000 28 G C -0.758 nan 174.900 nan 0.000 0.000 28 G CA 0.878 45.916 45.100 -0.103 0.000 0.000 28 G HN 2.352 nan 8.290 nan 0.000 0.000 29 L N -2.722 nan 121.223 nan 0.000 0.000 29 L HA 1.113 5.451 4.340 -0.003 0.000 0.000 29 L C -0.004 nan 176.870 nan 0.000 0.000 29 L CA 0.184 55.042 54.840 0.030 0.000 0.000 29 L CB 0.505 nan 42.059 nan 0.000 0.000 29 L HN 2.959 nan 8.230 nan 0.000 0.000 30 A N -2.225 nan 122.820 nan 0.000 0.000 30 A HA 1.306 5.624 4.320 -0.003 0.000 0.000 30 A C -0.287 nan 177.584 nan 0.000 0.000 30 A CA 1.227 53.318 52.037 0.090 0.000 0.000 30 A CB -0.213 nan 19.000 nan 0.000 0.000 30 A HN 3.752 nan 8.150 nan 0.000 0.000 31 H N -2.605 nan 119.070 nan 0.000 0.000 31 H HA 1.115 5.669 4.556 -0.003 0.000 0.000 31 H C -0.414 nan 175.328 nan 0.000 0.000 31 H CA 0.749 56.918 56.048 0.201 0.000 0.000 31 H CB -0.446 nan 29.762 nan 0.000 0.000 31 H HN 2.749 nan 8.280 nan 0.000 0.000 32 K N -0.152 nan 120.400 nan 0.000 0.000 32 K HA 0.746 5.064 4.320 -0.003 0.000 0.000 32 K C -1.624 nan 176.600 nan 0.000 0.000 32 K CA 0.014 56.376 56.287 0.125 0.000 0.000 32 K CB 1.058 nan 32.500 nan 0.000 0.000 32 K HN 1.349 nan 8.250 nan 0.000 0.000 33 E N 1.242 121.429 120.200 -0.023 0.000 0.000 33 E HA 0.132 4.481 4.350 -0.003 0.000 0.000 33 E C -1.587 174.752 176.600 -0.435 0.000 0.000 33 E CA -0.313 56.005 56.400 -0.138 0.000 0.000 33 E CB 1.357 31.018 29.700 -0.064 0.000 0.000 33 E HN 0.651 nan 8.360 nan 0.000 0.000 34 E N 2.854 122.895 120.200 -0.266 0.000 2.313 34 E HA 0.227 4.575 4.350 -0.003 0.000 0.276 34 E C -0.681 175.777 176.600 -0.238 0.000 1.031 34 E CA -0.056 56.180 56.400 -0.273 0.000 0.857 34 E CB 0.762 30.407 29.700 -0.092 0.000 1.040 34 E HN 0.158 nan 8.360 nan 0.000 0.408 35 K N 4.189 124.438 120.400 -0.251 0.000 2.324 35 K HA 0.261 4.580 4.320 -0.003 0.000 0.253 35 K C -0.311 176.289 176.600 -0.000 0.000 0.932 35 K CA -0.808 55.418 56.287 -0.101 0.000 0.799 35 K CB 1.933 34.390 32.500 -0.072 0.000 1.154 35 K HN 0.538 nan 8.250 nan 0.000 0.425 36 M N 1.672 121.289 119.600 0.030 0.000 2.249 36 M HA 0.063 4.542 4.480 -0.003 0.000 0.340 36 M C 0.404 176.764 176.300 0.101 0.000 1.166 36 M CA 0.561 55.898 55.300 0.061 0.000 1.115 36 M CB 0.565 33.190 32.600 0.041 0.000 1.606 36 M HN 0.811 nan 8.290 nan 0.000 0.448 37 G N 2.366 111.231 108.800 0.107 0.000 2.511 37 G HA2 0.826 4.785 3.960 -0.003 0.000 0.316 37 G HA3 0.826 4.785 3.960 -0.003 0.000 0.316 37 G C -1.510 173.460 174.900 0.118 0.000 1.210 37 G CA -0.238 44.934 45.100 0.121 0.000 0.969 37 G HN 0.998 nan 8.290 nan 0.000 0.492 38 A N -0.420 122.450 122.820 0.083 0.000 2.564 38 A HA 0.789 5.107 4.320 -0.003 0.000 0.291 38 A C -1.052 176.468 177.584 -0.107 0.000 1.102 38 A CA -0.511 51.473 52.037 -0.087 0.000 0.660 38 A CB 1.534 20.377 19.000 -0.262 0.000 1.283 38 A HN 1.222 nan 8.150 nan 0.000 0.430 39 M N 0.676 120.076 119.600 -0.335 0.000 2.465 39 M HA 0.627 5.106 4.480 -0.003 0.000 0.284 39 M C -2.192 173.958 176.300 -0.251 0.000 1.212 39 M CA -0.570 54.599 55.300 -0.219 0.000 0.910 39 M CB 2.132 34.565 32.600 -0.278 0.000 1.725 39 M HN 0.580 nan 8.290 nan 0.000 0.477 40 V N 4.099 123.965 119.914 -0.081 0.000 2.448 40 V HA 0.559 4.678 4.120 -0.003 0.000 0.295 40 V C -0.784 175.315 176.094 0.009 0.000 1.025 40 V CA -0.667 61.652 62.300 0.032 0.000 0.859 40 V CB 1.821 33.700 31.823 0.094 0.000 0.988 40 V HN 0.672 nan 8.190 nan 0.000 0.431 41 V N 4.507 124.455 119.914 0.057 0.000 2.398 41 V HA 0.535 4.654 4.120 -0.003 0.000 0.286 41 V C -0.208 175.911 176.094 0.042 0.000 1.026 41 V CA -0.498 61.813 62.300 0.018 0.000 0.868 41 V CB 1.667 33.522 31.823 0.052 0.000 0.982 41 V HN 0.950 nan 8.190 nan 0.000 0.443 42 E N 3.101 123.305 120.200 0.006 0.000 2.256 42 E HA 0.497 4.845 4.350 -0.003 0.000 0.268 42 E C -1.569 175.036 176.600 0.007 0.000 0.877 42 E CA -0.905 55.504 56.400 0.015 0.000 0.757 42 E CB 2.004 31.711 29.700 0.011 0.000 1.183 42 E HN 0.533 nan 8.360 nan 0.000 0.418 43 L N 4.716 125.951 121.223 0.020 0.000 2.302 43 L HA 0.307 4.645 4.340 -0.003 0.000 0.285 43 L C -0.674 176.209 176.870 0.021 0.000 1.090 43 L CA 0.337 55.191 54.840 0.023 0.000 0.866 43 L CB 0.091 42.171 42.059 0.035 0.000 1.244 43 L HN 0.407 nan 8.230 nan 0.000 0.435 44 K N 4.577 124.988 120.400 0.017 0.000 2.499 44 K HA 0.154 4.473 4.320 -0.003 0.000 0.215 44 K C -0.496 176.117 176.600 0.022 0.000 1.041 44 K CA -0.409 55.888 56.287 0.017 0.000 1.031 44 K CB 0.269 32.776 32.500 0.012 0.000 1.479 44 K HN 0.659 nan 8.250 nan 0.000 0.518 45 E N 3.555 123.770 120.200 0.026 0.000 1.491 45 E HA -0.321 4.027 4.350 -0.003 0.000 0.352 45 E C -0.256 176.364 176.600 0.033 0.000 1.558 45 E CA 0.929 57.346 56.400 0.029 0.000 1.312 45 E CB -0.304 29.410 29.700 0.023 0.000 0.453 45 E HN 0.885 nan 8.360 nan 0.000 0.357 46 N N 0.688 119.414 118.700 0.044 0.000 2.853 46 N HA -0.259 4.479 4.740 -0.003 0.000 0.239 46 N C -0.103 175.441 175.510 0.056 0.000 0.967 46 N CA 1.915 54.996 53.050 0.052 0.000 0.973 46 N CB -1.024 37.488 38.487 0.041 0.000 1.104 46 N HN 0.396 nan 8.380 nan 0.000 0.602 47 L N 0.871 122.121 121.223 0.044 0.000 2.346 47 L HA 0.503 4.842 4.340 -0.003 0.000 0.276 47 L C 0.328 177.213 176.870 0.024 0.000 1.006 47 L CA -0.579 54.284 54.840 0.038 0.000 0.817 47 L CB 2.134 44.208 42.059 0.025 0.000 1.272 47 L HN -0.004 nan 8.230 nan 0.000 0.421 48 L N 3.207 124.433 121.223 0.005 0.000 2.283 48 L HA 0.460 4.798 4.340 -0.003 0.000 0.287 48 L C 0.173 177.011 176.870 -0.053 0.000 1.073 48 L CA -0.295 54.513 54.840 -0.054 0.000 0.822 48 L CB 1.177 43.131 42.059 -0.174 0.000 1.186 48 L HN 0.709 nan 8.230 nan 0.000 0.436 49 A N 6.849 129.647 122.820 -0.037 0.000 2.260 49 A HA 0.653 4.971 4.320 -0.003 0.000 0.308 49 A C -0.594 176.962 177.584 -0.047 0.000 1.254 49 A CA -0.469 51.549 52.037 -0.031 0.000 0.874 49 A CB 0.357 19.350 19.000 -0.012 0.000 1.153 49 A HN 0.691 nan 8.150 nan 0.000 0.527 50 L N 2.509 123.697 121.223 -0.058 0.000 2.322 50 L HA 0.551 4.889 4.340 -0.003 0.000 0.281 50 L C -0.221 176.625 176.870 -0.040 0.000 1.014 50 L CA -0.341 54.454 54.840 -0.075 0.000 0.815 50 L CB 2.079 44.071 42.059 -0.110 0.000 1.247 50 L HN 0.628 nan 8.230 nan 0.000 0.421 51 T N 0.969 115.505 114.554 -0.030 0.000 2.840 51 T HA 0.450 4.799 4.350 -0.003 0.000 0.287 51 T C -0.164 174.528 174.700 -0.013 0.000 0.991 51 T CA -0.412 61.682 62.100 -0.010 0.000 0.964 51 T CB 1.868 70.740 68.868 0.006 0.000 0.954 51 T HN 0.470 nan 8.240 nan 0.000 0.438 52 T N 1.977 116.532 114.554 0.003 0.000 2.932 52 T HA 0.754 5.103 4.350 -0.003 0.000 0.289 52 T C -0.398 174.299 174.700 -0.005 0.000 1.039 52 T CA -0.512 61.606 62.100 0.031 0.000 1.024 52 T CB 1.906 70.829 68.868 0.092 0.000 1.090 52 T HN 0.595 nan 8.240 nan 0.000 0.496 53 T N 1.873 116.428 114.554 0.003 0.000 2.912 53 T HA 0.720 5.068 4.350 -0.003 0.000 0.299 53 T C -1.901 172.785 174.700 -0.022 0.000 1.052 53 T CA -0.613 61.425 62.100 -0.104 0.000 0.996 53 T CB 0.571 69.423 68.868 -0.028 0.000 1.070 53 T HN 0.561 nan 8.240 nan 0.000 0.465 54 Y N 1.564 121.898 120.300 0.056 0.000 2.655 54 Y HA 0.704 5.252 4.550 -0.003 0.000 0.336 54 Y C -1.576 174.402 175.900 0.131 0.000 1.154 54 Y CA -1.988 56.150 58.100 0.064 0.000 1.055 54 Y CB 0.749 39.217 38.460 0.014 0.000 1.295 54 Y HN 0.651 nan 8.280 nan 0.000 0.465 55 Y N 1.445 121.861 120.300 0.195 0.000 2.425 55 Y HA 0.564 5.113 4.550 -0.002 0.000 0.347 55 Y C -0.269 175.750 175.900 0.198 0.000 0.976 55 Y CA -0.670 57.504 58.100 0.124 0.000 1.190 55 Y CB 1.156 39.662 38.460 0.078 0.000 1.136 55 Y HN 0.691 nan 8.280 nan 0.000 0.517 56 S N 6.294 122.105 115.700 0.185 0.000 2.665 56 S HA 0.231 4.699 4.470 -0.003 0.000 0.230 56 S C 0.686 175.214 174.600 -0.119 0.000 1.326 56 S CA 0.142 58.423 58.200 0.135 0.000 1.055 56 S CB -0.519 62.834 63.200 0.254 0.000 1.178 56 S HN 1.088 nan 8.310 nan 0.000 0.489 57 E N 2.305 122.300 120.200 -0.341 0.000 4.115 57 E HA -0.325 4.023 4.350 -0.003 0.000 0.209 57 E C -0.072 176.061 176.600 -0.777 0.000 1.290 57 E CA 2.651 58.644 56.400 -0.679 0.000 2.168 57 E CB -0.991 28.583 29.700 -0.210 0.000 1.888 57 E HN 0.719 nan 8.360 nan 0.000 0.272 58 D N -0.466 119.749 120.400 -0.309 0.000 2.340 58 D HA 0.105 4.744 4.640 -0.003 0.000 0.220 58 D C 0.033 176.320 176.300 -0.021 0.000 1.039 58 D CA 0.679 54.578 54.000 -0.168 0.000 0.866 58 D CB 0.167 40.931 40.800 -0.058 0.000 0.913 58 D HN 0.195 nan 8.370 nan 0.000 0.523 59 H N -1.637 117.284 119.070 -0.248 0.000 3.037 59 H HA 0.273 4.828 4.556 -0.002 0.000 0.355 59 H C -0.994 174.280 175.328 -0.091 0.000 1.263 59 H CA -0.750 55.219 56.048 -0.132 0.000 1.129 59 H CB 1.238 30.946 29.762 -0.091 0.000 1.861 59 H HN -0.181 nan 8.280 nan 0.000 0.546 60 c N 3.010 121.511 118.600 -0.165 0.000 2.555 60 c HA 0.344 4.912 4.570 -0.003 0.000 0.385 60 c C 0.246 174.285 174.090 -0.084 0.000 1.296 60 c CA -0.651 55.629 56.329 -0.082 0.000 1.757 60 c CB -1.202 41.245 42.510 -0.104 0.000 2.445 60 c HN 0.343 nan 8.230 nan 0.000 0.571 61 V N 6.102 125.890 119.914 -0.210 0.000 2.567 61 V HA 0.367 4.485 4.120 -0.003 0.000 0.289 61 V C 0.240 176.127 176.094 -0.344 0.000 1.049 61 V CA -0.289 61.838 62.300 -0.289 0.000 0.969 61 V CB 1.370 32.905 31.823 -0.480 0.000 0.995 61 V HN 0.631 nan 8.190 nan 0.000 0.471 62 L N 4.260 125.372 121.223 -0.185 0.000 2.307 62 L HA 0.624 4.963 4.340 -0.003 0.000 0.284 62 L C -0.205 176.597 176.870 -0.113 0.000 1.023 62 L CA -0.294 54.467 54.840 -0.131 0.000 0.810 62 L CB 1.707 43.735 42.059 -0.051 0.000 1.231 62 L HN 0.740 nan 8.230 nan 0.000 0.423 63 E N 4.160 124.311 120.200 -0.082 0.000 2.241 63 E HA 0.324 4.672 4.350 -0.003 0.000 0.263 63 E C -1.303 175.303 176.600 0.010 0.000 0.882 63 E CA -0.726 55.669 56.400 -0.007 0.000 0.769 63 E CB 2.003 31.749 29.700 0.077 0.000 1.185 63 E HN 0.431 nan 8.360 nan 0.000 0.415 64 K N 3.382 123.787 120.400 0.009 0.000 2.203 64 K HA 0.668 4.986 4.320 -0.003 0.000 0.251 64 K C -1.613 174.992 176.600 0.008 0.000 0.944 64 K CA -0.820 55.469 56.287 0.005 0.000 0.829 64 K CB 1.842 34.343 32.500 0.002 0.000 1.125 64 K HN 0.379 nan 8.250 nan 0.000 0.430 65 V N 1.446 121.359 119.914 -0.001 0.000 3.178 65 V HA 0.391 4.510 4.120 -0.003 0.000 0.302 65 V C -1.185 174.904 176.094 -0.010 0.000 1.262 65 V CA -0.630 61.670 62.300 0.001 0.000 1.030 65 V CB 2.682 34.508 31.823 0.005 0.000 1.074 65 V HN 1.050 nan 8.190 nan 0.000 0.438 66 T N 1.163 115.715 114.554 -0.004 0.000 2.855 66 T HA 0.921 5.270 4.350 -0.003 0.000 0.281 66 T C -0.416 174.283 174.700 -0.002 0.000 1.007 66 T CA -0.241 61.855 62.100 -0.006 0.000 1.009 66 T CB 1.827 70.698 68.868 0.005 0.000 0.983 66 T HN 1.278 nan 8.240 nan 0.000 0.455 67 A N 2.224 125.041 122.820 -0.005 0.000 2.380 67 A HA 0.906 5.224 4.320 -0.003 0.000 0.315 67 A C 0.373 178.005 177.584 0.080 0.000 1.101 67 A CA -0.887 51.167 52.037 0.029 0.000 0.771 67 A CB 1.316 20.305 19.000 -0.018 0.000 1.287 67 A HN 1.197 nan 8.150 nan 0.000 0.436 68 T N -0.623 114.006 114.554 0.125 0.000 2.940 68 T HA 0.664 5.013 4.350 -0.003 0.000 0.288 68 T C -0.337 174.481 174.700 0.196 0.000 1.045 68 T CA -0.834 61.348 62.100 0.137 0.000 1.018 68 T CB 1.189 70.101 68.868 0.072 0.000 1.151 68 T HN 0.742 nan 8.240 nan 0.000 0.529 69 E N 0.142 120.420 120.200 0.130 0.000 2.366 69 E HA 0.347 4.695 4.350 -0.003 0.000 0.266 69 E C 0.232 176.783 176.600 -0.081 0.000 1.051 69 E CA -0.790 55.600 56.400 -0.018 0.000 0.884 69 E CB 0.711 30.387 29.700 -0.040 0.000 1.006 69 E HN 0.981 nan 8.360 nan 0.000 0.417 70 G N 1.670 110.354 108.800 -0.194 0.000 4.547 70 G HA2 0.193 4.151 3.960 -0.003 0.000 0.301 70 G HA3 0.193 4.151 3.960 -0.003 0.000 0.301 70 G C -0.303 174.516 174.900 -0.135 0.000 1.240 70 G CA -0.284 44.739 45.100 -0.128 0.000 0.970 70 G HN 0.702 nan 8.290 nan 0.000 0.574 71 D N -0.642 119.685 120.400 -0.122 0.000 3.187 71 D HA 0.191 4.829 4.640 -0.003 0.000 0.244 71 D C 0.387 176.619 176.300 -0.113 0.000 1.114 71 D CA 1.965 55.908 54.000 -0.095 0.000 0.920 71 D CB -1.154 39.608 40.800 -0.063 0.000 0.970 71 D HN 1.349 nan 8.370 nan 0.000 0.418 72 G N 1.037 109.756 108.800 -0.136 0.000 2.318 72 G HA2 0.258 4.217 3.960 -0.003 0.000 0.302 72 G HA3 0.258 4.217 3.960 -0.003 0.000 0.302 72 G C -2.181 172.607 174.900 -0.188 0.000 1.633 72 G CA -0.316 44.705 45.100 -0.133 0.000 0.965 72 G HN 0.048 nan 8.290 nan 0.000 0.698 73 P HA -0.043 nan 4.420 nan 0.000 0.215 73 P C 1.496 178.685 177.300 -0.186 0.000 1.163 73 P CA 2.641 65.704 63.100 -0.062 0.000 0.894 73 P CB 0.311 32.044 31.700 0.055 0.000 0.791 74 A N -1.506 121.100 122.820 -0.357 0.000 3.159 74 A HA 0.200 4.519 4.320 -0.003 0.000 0.301 74 A C 0.199 177.342 177.584 -0.735 0.000 1.271 74 A CA 0.027 51.601 52.037 -0.772 0.000 0.998 74 A CB -0.523 17.958 19.000 -0.866 0.000 1.101 74 A HN -0.095 nan 8.150 nan 0.000 0.610 75 K N 0.285 120.161 120.400 -0.874 0.000 2.426 75 K HA 0.658 4.977 4.320 -0.003 0.000 0.254 75 K C -1.740 174.353 176.600 -0.845 0.000 0.936 75 K CA -0.128 55.802 56.287 -0.596 0.000 0.801 75 K CB 1.628 33.923 32.500 -0.341 0.000 1.139 75 K HN 0.302 nan 8.250 nan 0.000 0.424 76 F N 0.598 120.477 119.950 -0.120 0.000 2.603 76 F HA 0.407 4.933 4.527 -0.003 0.000 0.317 76 F C 0.145 175.907 175.800 -0.063 0.000 1.066 76 F CA -0.851 57.098 58.000 -0.085 0.000 0.941 76 F CB 2.113 41.053 39.000 -0.100 0.000 1.291 76 F HN 0.265 nan 8.300 nan 0.000 0.472 77 Q N 0.971 120.850 119.800 0.132 0.000 2.353 77 Q HA 0.684 5.023 4.340 -0.003 0.000 0.268 77 Q C -1.562 174.476 176.000 0.064 0.000 1.045 77 Q CA -0.816 55.025 55.803 0.065 0.000 0.811 77 Q CB 2.656 31.412 28.738 0.031 0.000 1.305 77 Q HN 0.557 nan 8.270 nan 0.000 0.447 78 V N 2.458 122.396 119.914 0.039 0.000 2.531 78 V HA 0.690 4.809 4.120 -0.003 0.000 0.301 78 V C -1.238 174.867 176.094 0.019 0.000 1.034 78 V CA -0.131 62.185 62.300 0.026 0.000 0.865 78 V CB 1.968 33.799 31.823 0.013 0.000 0.995 78 V HN 0.799 nan 8.190 nan 0.000 0.424 79 T N 7.798 122.363 114.554 0.017 0.000 2.794 79 T HA 0.678 5.027 4.350 -0.003 0.000 0.280 79 T C -0.205 174.503 174.700 0.013 0.000 0.987 79 T CA -0.444 61.664 62.100 0.014 0.000 0.993 79 T CB 1.151 70.027 68.868 0.013 0.000 0.939 79 T HN 0.834 nan 8.240 nan 0.000 0.449 80 R N 1.457 121.964 120.500 0.012 0.000 2.930 80 R HA 0.511 4.850 4.340 -0.003 0.000 0.257 80 R C 1.102 177.408 176.300 0.011 0.000 1.107 80 R CA -0.999 55.108 56.100 0.012 0.000 0.999 80 R CB 1.312 31.620 30.300 0.013 0.000 1.209 80 R HN 0.424 nan 8.270 nan 0.000 0.486 81 L N 0.693 121.923 121.223 0.011 0.000 2.191 81 L HA -0.194 4.145 4.340 -0.003 0.000 0.212 81 L C 1.592 178.467 176.870 0.008 0.000 1.103 81 L CA 1.328 56.173 54.840 0.009 0.000 0.769 81 L CB -0.253 41.811 42.059 0.009 0.000 0.908 81 L HN 0.694 nan 8.230 nan 0.000 0.438 82 S N -0.715 114.990 115.700 0.008 0.000 2.406 82 S HA 0.078 4.547 4.470 -0.003 0.000 0.211 82 S C 0.829 175.433 174.600 0.008 0.000 1.045 82 S CA 0.897 59.102 58.200 0.007 0.000 1.058 82 S CB -0.428 62.775 63.200 0.006 0.000 1.044 82 S HN 0.508 nan 8.310 nan 0.000 0.413 83 G N 0.066 108.871 108.800 0.008 0.000 2.561 83 G HA2 0.486 4.444 3.960 -0.003 0.000 0.310 83 G HA3 0.486 4.444 3.960 -0.003 0.000 0.310 83 G C -1.798 173.108 174.900 0.010 0.000 1.292 83 G CA -0.881 44.224 45.100 0.009 0.000 0.811 83 G HN 0.086 nan 8.290 nan 0.000 0.482 84 K N 0.316 120.722 120.400 0.009 0.000 2.237 84 K HA 0.480 4.799 4.320 -0.003 0.000 0.270 84 K C -0.679 175.928 176.600 0.012 0.000 1.015 84 K CA -0.085 56.208 56.287 0.010 0.000 0.949 84 K CB 1.483 33.988 32.500 0.008 0.000 0.976 84 K HN 0.275 nan 8.250 nan 0.000 0.472 85 K N 1.227 121.636 120.400 0.015 0.000 2.318 85 K HA 0.287 4.605 4.320 -0.003 0.000 0.249 85 K C -0.880 175.731 176.600 0.019 0.000 0.942 85 K CA -0.529 55.768 56.287 0.017 0.000 0.808 85 K CB 2.000 34.509 32.500 0.016 0.000 1.189 85 K HN 0.431 nan 8.250 nan 0.000 0.428 86 E N 1.816 122.027 120.200 0.018 0.000 2.218 86 E HA 0.413 4.762 4.350 -0.003 0.000 0.263 86 E C -1.575 175.035 176.600 0.016 0.000 0.879 86 E CA -0.837 55.571 56.400 0.013 0.000 0.762 86 E CB 1.768 31.469 29.700 0.001 0.000 1.166 86 E HN 0.396 nan 8.360 nan 0.000 0.415 87 V N 3.226 123.157 119.914 0.029 0.000 2.680 87 V HA 0.743 4.862 4.120 -0.003 0.000 0.309 87 V C -1.393 174.705 176.094 0.006 0.000 1.052 87 V CA -0.343 61.973 62.300 0.026 0.000 0.908 87 V CB 1.821 33.662 31.823 0.030 0.000 1.001 87 V HN 0.410 nan 8.190 nan 0.000 0.431 88 V N 5.563 125.453 119.914 -0.040 0.000 2.638 88 V HA 0.466 4.585 4.120 -0.003 0.000 0.306 88 V C -0.267 175.735 176.094 -0.153 0.000 1.052 88 V CA -0.658 61.577 62.300 -0.109 0.000 0.885 88 V CB 2.064 33.842 31.823 -0.077 0.000 0.999 88 V HN 0.826 nan 8.190 nan 0.000 0.424 89 V N 4.158 123.900 119.914 -0.286 0.000 2.408 89 V HA 0.266 4.384 4.120 -0.003 0.000 0.267 89 V C 1.057 177.032 176.094 -0.200 0.000 1.047 89 V CA -0.079 62.031 62.300 -0.316 0.000 0.937 89 V CB 1.120 32.568 31.823 -0.626 0.000 0.999 89 V HN 0.949 nan 8.190 nan 0.000 0.472 90 E N 3.281 123.417 120.200 -0.107 0.000 2.190 90 E HA 0.300 4.649 4.350 -0.003 0.000 0.191 90 E C 0.576 177.175 176.600 -0.002 0.000 0.978 90 E CA 0.800 57.175 56.400 -0.041 0.000 0.839 90 E CB 0.891 30.571 29.700 -0.033 0.000 0.787 90 E HN 0.790 nan 8.360 nan 0.000 0.473 91 A N 0.061 122.881 122.820 0.000 0.000 2.594 91 A HA 0.531 4.850 4.320 -0.003 0.000 0.296 91 A C -0.750 176.802 177.584 -0.054 0.000 1.056 91 A CA -0.179 51.882 52.037 0.039 0.000 0.693 91 A CB 1.893 20.991 19.000 0.164 0.000 1.278 91 A HN -0.041 nan 8.150 nan 0.000 0.408 92 T N -0.432 114.007 114.554 -0.192 0.000 2.786 92 T HA 0.508 4.857 4.350 -0.003 0.000 0.316 92 T C -1.117 173.321 174.700 -0.436 0.000 1.503 92 T CA 0.372 62.162 62.100 -0.516 0.000 1.019 92 T CB 1.485 70.148 68.868 -0.341 0.000 1.415 92 T HN 1.030 nan 8.240 nan 0.000 0.496 93 D N 0.838 120.918 120.400 -0.533 0.000 2.369 93 D HA 0.093 4.732 4.640 -0.003 0.000 0.211 93 D C 0.401 176.774 176.300 0.121 0.000 1.077 93 D CA -0.025 53.935 54.000 -0.066 0.000 0.842 93 D CB -0.391 40.466 40.800 0.096 0.000 0.947 93 D HN 0.693 nan 8.370 nan 0.000 0.509 94 Y N -0.657 119.668 120.300 0.041 0.000 4.668 94 Y HA -0.260 4.289 4.550 -0.002 0.000 0.234 94 Y C 0.956 176.779 175.900 -0.127 0.000 1.056 94 Y CA 0.652 58.734 58.100 -0.030 0.000 2.025 94 Y CB -1.955 36.496 38.460 -0.014 0.000 1.613 94 Y HN 0.177 nan 8.280 nan 0.000 0.653 95 L N -2.829 118.427 121.223 0.055 0.000 2.627 95 L HA 0.078 4.417 4.340 -0.003 0.000 0.253 95 L C 1.809 178.719 176.870 0.066 0.000 1.042 95 L CA 0.997 55.861 54.840 0.040 0.000 1.110 95 L CB 0.376 42.479 42.059 0.073 0.000 2.151 95 L HN 0.254 nan 8.230 nan 0.000 0.539 96 T N -2.483 112.166 114.554 0.160 0.000 2.964 96 T HA 0.204 4.553 4.350 -0.003 0.000 0.250 96 T C 0.019 174.990 174.700 0.451 0.000 0.982 96 T CA 0.098 62.341 62.100 0.238 0.000 0.959 96 T CB 0.315 69.345 68.868 0.270 0.000 1.141 96 T HN 0.185 nan 8.240 nan 0.000 0.494 97 Y N 0.162 120.710 120.300 0.413 0.000 2.655 97 Y HA 0.848 5.397 4.550 -0.002 0.000 0.336 97 Y C -1.592 174.526 175.900 0.363 0.000 1.154 97 Y CA -2.078 56.295 58.100 0.455 0.000 1.055 97 Y CB 1.156 39.762 38.460 0.244 0.000 1.295 97 Y HN 0.232 nan 8.280 nan 0.000 0.465 98 A N 2.003 124.920 122.820 0.162 0.000 2.488 98 A HA 0.714 5.033 4.320 -0.003 0.000 0.295 98 A C -1.936 175.718 177.584 0.116 0.000 1.045 98 A CA -0.607 51.401 52.037 -0.047 0.000 0.703 98 A CB 0.914 19.744 19.000 -0.283 0.000 1.271 98 A HN 0.758 nan 8.150 nan 0.000 0.400 99 I N 2.881 123.526 120.570 0.126 0.000 2.354 99 I HA 0.452 4.620 4.170 -0.003 0.000 0.292 99 I C -0.646 175.510 176.117 0.064 0.000 0.989 99 I CA -0.379 61.025 61.300 0.174 0.000 1.188 99 I CB 1.455 39.621 38.000 0.277 0.000 1.342 99 I HN 0.531 nan 8.210 nan 0.000 0.457 100 I N 5.269 125.886 120.570 0.079 0.000 2.509 100 I HA 0.266 4.435 4.170 -0.003 0.000 0.293 100 I C -0.768 175.366 176.117 0.027 0.000 1.020 100 I CA -0.604 60.709 61.300 0.020 0.000 1.088 100 I CB 2.108 40.132 38.000 0.040 0.000 1.267 100 I HN 0.455 nan 8.210 nan 0.000 0.430 101 D N 7.394 127.784 120.400 -0.016 0.000 2.274 101 D HA 0.478 5.116 4.640 -0.003 0.000 0.239 101 D C -0.781 175.530 176.300 0.020 0.000 1.104 101 D CA -0.113 53.879 54.000 -0.013 0.000 0.840 101 D CB 1.114 41.894 40.800 -0.034 0.000 1.100 101 D HN 0.255 nan 8.370 nan 0.000 0.477 102 I N 2.920 123.520 120.570 0.050 0.000 2.410 102 I HA 0.180 4.349 4.170 -0.003 0.000 0.286 102 I C 0.003 176.162 176.117 0.070 0.000 1.009 102 I CA -0.578 60.753 61.300 0.052 0.000 1.111 102 I CB 1.968 39.998 38.000 0.052 0.000 1.262 102 I HN 0.101 nan 8.210 nan 0.000 0.443 103 T N 4.049 118.633 114.554 0.049 0.000 2.767 103 T HA 0.475 4.824 4.350 -0.003 0.000 0.288 103 T C -0.141 174.581 174.700 0.037 0.000 0.963 103 T CA -0.600 61.527 62.100 0.044 0.000 1.019 103 T CB 1.107 69.989 68.868 0.025 0.000 0.923 103 T HN 0.495 nan 8.240 nan 0.000 0.468 104 S N 3.198 118.924 115.700 0.044 0.000 2.614 104 S HA 0.428 4.896 4.470 -0.003 0.000 0.288 104 S C -0.877 173.743 174.600 0.033 0.000 1.137 104 S CA -0.880 57.341 58.200 0.035 0.000 0.992 104 S CB 1.003 64.226 63.200 0.037 0.000 1.026 104 S HN 0.398 nan 8.310 nan 0.000 0.486 105 L N 4.247 125.483 121.223 0.021 0.000 2.494 105 L HA 0.334 4.672 4.340 -0.003 0.000 0.251 105 L C 0.818 177.697 176.870 0.016 0.000 1.119 105 L CA -0.290 54.560 54.840 0.017 0.000 1.026 105 L CB -0.950 41.115 42.059 0.010 0.000 1.370 105 L HN 0.568 nan 8.230 nan 0.000 0.426 106 V N -0.026 119.900 119.914 0.020 0.000 4.308 106 V HA 0.464 4.582 4.120 -0.003 0.000 0.265 106 V C 1.345 177.447 176.094 0.014 0.000 0.981 106 V CA -0.558 61.751 62.300 0.014 0.000 0.740 106 V CB -0.479 31.352 31.823 0.013 0.000 1.144 106 V HN 0.561 nan 8.190 nan 0.000 0.363 107 A N 0.597 123.425 122.820 0.012 0.000 2.729 107 A HA 0.438 4.756 4.320 -0.003 0.000 0.291 107 A C 1.557 179.149 177.584 0.014 0.000 1.574 107 A CA 0.519 52.562 52.037 0.011 0.000 1.194 107 A CB -1.722 17.284 19.000 0.010 0.000 1.047 107 A HN 2.501 nan 8.150 nan 0.000 0.578 108 G N 0.919 109.726 108.800 0.012 0.000 2.321 108 G HA2 0.075 4.034 3.960 -0.003 0.000 0.287 108 G HA3 0.075 4.034 3.960 -0.003 0.000 0.287 108 G C 0.468 175.378 174.900 0.016 0.000 1.018 108 G CA 0.833 45.939 45.100 0.011 0.000 0.855 108 G HN 1.988 nan 8.290 nan 0.000 0.507 109 A N -1.427 121.407 122.820 0.024 0.000 2.313 109 A HA 0.905 5.224 4.320 -0.003 0.000 0.323 109 A C -0.069 177.533 177.584 0.030 0.000 1.133 109 A CA -0.159 51.901 52.037 0.038 0.000 0.847 109 A CB 2.108 21.143 19.000 0.059 0.000 1.308 109 A HN 1.165 nan 8.150 nan 0.000 0.475 110 V N 2.495 122.424 119.914 0.024 0.000 2.564 110 V HA 0.264 4.382 4.120 -0.003 0.000 0.259 110 V C -0.606 175.458 176.094 -0.050 0.000 0.936 110 V CA -0.369 61.925 62.300 -0.010 0.000 0.867 110 V CB 0.148 31.944 31.823 -0.045 0.000 1.076 110 V HN 0.909 nan 8.190 nan 0.000 0.476 111 H N 3.167 122.258 119.070 0.035 0.000 2.533 111 H HA 0.612 5.167 4.556 -0.002 0.000 0.343 111 H C -0.504 174.873 175.328 0.082 0.000 1.160 111 H CA -0.588 55.495 56.048 0.058 0.000 1.218 111 H CB 2.426 32.231 29.762 0.070 0.000 1.566 111 H HN 0.385 nan 8.280 nan 0.000 0.522 112 R N 1.527 122.126 120.500 0.165 0.000 2.514 112 R HA 0.345 4.684 4.340 -0.003 0.000 0.301 112 R C -1.059 175.513 176.300 0.454 0.000 0.962 112 R CA -0.471 55.775 56.100 0.243 0.000 0.882 112 R CB 1.190 31.592 30.300 0.170 0.000 1.143 112 R HN 0.603 nan 8.270 nan 0.000 0.452 113 T N 4.462 119.192 114.554 0.294 0.000 2.876 113 T HA 0.467 4.816 4.350 -0.003 0.000 0.289 113 T C -0.344 174.419 174.700 0.104 0.000 1.014 113 T CA -0.592 61.642 62.100 0.223 0.000 0.986 113 T CB 1.588 70.543 68.868 0.146 0.000 1.021 113 T HN 0.417 nan 8.240 nan 0.000 0.458 114 M N 2.432 122.019 119.600 -0.021 0.000 2.598 114 M HA 0.567 5.045 4.480 -0.003 0.000 0.317 114 M C -0.529 175.904 176.300 0.221 0.000 1.179 114 M CA -0.843 54.468 55.300 0.020 0.000 0.936 114 M CB 2.237 34.716 32.600 -0.202 0.000 1.713 114 M HN 0.308 nan 8.290 nan 0.000 0.460 115 K N 1.809 122.333 120.400 0.206 0.000 2.464 115 K HA 0.600 4.918 4.320 -0.003 0.000 0.253 115 K C -1.747 174.705 176.600 -0.247 0.000 0.933 115 K CA -0.909 55.367 56.287 -0.018 0.000 0.801 115 K CB 2.923 35.362 32.500 -0.101 0.000 1.271 115 K HN 0.444 nan 8.250 nan 0.000 0.430 116 L N 2.928 123.745 121.223 -0.677 0.000 2.280 116 L HA 0.435 4.774 4.340 -0.003 0.000 0.287 116 L C -1.678 174.933 176.870 -0.430 0.000 1.023 116 L CA -0.176 54.329 54.840 -0.558 0.000 0.819 116 L CB 0.270 41.810 42.059 -0.864 0.000 1.212 116 L HN 0.453 nan 8.230 nan 0.000 0.420 117 Y N 3.084 123.383 120.300 -0.002 0.000 2.387 117 Y HA 0.690 5.238 4.550 -0.002 0.000 0.336 117 Y C 0.495 176.624 175.900 0.383 0.000 1.067 117 Y CA 0.033 58.208 58.100 0.125 0.000 1.114 117 Y CB 2.136 40.553 38.460 -0.072 0.000 1.208 117 Y HN 0.708 nan 8.280 nan 0.000 0.458 118 S N 1.614 117.691 115.700 0.629 0.000 2.570 118 S HA 0.442 4.911 4.470 -0.003 0.000 0.286 118 S C 0.530 175.433 174.600 0.506 0.000 1.099 118 S CA -0.770 57.788 58.200 0.597 0.000 0.913 118 S CB 1.470 64.874 63.200 0.340 0.000 1.085 118 S HN 0.743 nan 8.310 nan 0.000 0.480 119 R N 1.367 121.990 120.500 0.207 0.000 2.235 119 R HA 0.234 4.572 4.340 -0.003 0.000 0.213 119 R C 0.509 176.929 176.300 0.201 0.000 1.059 119 R CA 0.801 56.840 56.100 -0.101 0.000 0.997 119 R CB 0.031 30.175 30.300 -0.259 0.000 0.884 119 R HN 0.495 nan 8.270 nan 0.000 0.462 120 S N -1.896 113.946 115.700 0.237 0.000 2.618 120 S HA 0.303 4.772 4.470 -0.003 0.000 0.277 120 S C -0.168 174.410 174.600 -0.037 0.000 1.138 120 S CA -0.856 57.422 58.200 0.130 0.000 0.844 120 S CB 0.857 64.104 63.200 0.078 0.000 1.127 120 S HN -0.003 nan 8.310 nan 0.000 0.474 121 L N 1.802 122.895 121.223 -0.216 0.000 2.592 121 L HA 0.464 4.802 4.340 -0.003 0.000 0.227 121 L C 0.358 177.226 176.870 -0.003 0.000 1.127 121 L CA -0.041 54.652 54.840 -0.245 0.000 0.884 121 L CB -0.951 40.877 42.059 -0.384 0.000 1.065 121 L HN 0.637 nan 8.230 nan 0.000 0.457 122 D N -2.205 118.198 120.400 0.005 0.000 2.596 122 D HA 0.256 4.894 4.640 -0.003 0.000 0.234 122 D C -0.620 175.695 176.300 0.025 0.000 1.181 122 D CA -0.582 53.431 54.000 0.021 0.000 0.856 122 D CB 1.794 42.599 40.800 0.008 0.000 1.498 122 D HN -0.103 nan 8.370 nan 0.000 0.446 123 D N -0.172 120.239 120.400 0.018 0.000 2.746 123 D HA -0.162 4.477 4.640 -0.003 0.000 0.236 123 D C -0.431 175.887 176.300 0.030 0.000 1.129 123 D CA 0.359 54.371 54.000 0.020 0.000 0.691 123 D CB -1.405 39.410 40.800 0.025 0.000 1.077 123 D HN 0.381 nan 8.370 nan 0.000 0.432 124 N N -0.809 117.905 118.700 0.024 0.000 2.276 124 N HA 0.203 4.942 4.740 -0.003 0.000 0.212 124 N C 1.793 177.298 175.510 -0.009 0.000 1.127 124 N CA 0.676 53.734 53.050 0.015 0.000 0.834 124 N CB 0.333 38.833 38.487 0.022 0.000 1.014 124 N HN 0.451 nan 8.380 nan 0.000 0.491 125 G N 1.307 110.105 108.800 -0.004 0.000 2.440 125 G HA2 -0.239 3.719 3.960 -0.003 0.000 0.218 125 G HA3 -0.239 3.719 3.960 -0.003 0.000 0.218 125 G C 1.445 176.352 174.900 0.012 0.000 1.154 125 G CA 0.777 45.874 45.100 -0.004 0.000 0.767 125 G HN 0.251 nan 8.290 nan 0.000 0.552 126 E N 0.861 121.057 120.200 -0.007 0.000 2.051 126 E HA 0.185 4.533 4.350 -0.003 0.000 0.189 126 E C 2.809 179.360 176.600 -0.082 0.000 0.979 126 E CA 0.984 57.387 56.400 0.005 0.000 0.803 126 E CB -0.715 28.991 29.700 0.010 0.000 0.761 126 E HN 0.311 nan 8.360 nan 0.000 0.451 127 A N 0.809 123.483 122.820 -0.244 0.000 1.917 127 A HA -0.197 4.122 4.320 -0.003 0.000 0.219 127 A C 2.226 179.687 177.584 -0.205 0.000 1.182 127 A CA 1.481 53.208 52.037 -0.518 0.000 0.633 127 A CB -0.818 17.897 19.000 -0.475 0.000 0.819 127 A HN 0.216 nan 8.150 nan 0.000 0.448 128 L N -2.553 118.634 121.223 -0.059 0.000 2.109 128 L HA -0.119 4.219 4.340 -0.003 0.000 0.207 128 L C 2.524 179.462 176.870 0.114 0.000 1.086 128 L CA 1.288 56.148 54.840 0.034 0.000 0.760 128 L CB -0.520 41.556 42.059 0.028 0.000 0.910 128 L HN 0.565 nan 8.230 nan 0.000 0.437 129 Y N 1.297 121.587 120.300 -0.016 0.000 2.181 129 Y HA -0.275 4.274 4.550 -0.002 0.000 0.288 129 Y C 2.412 178.318 175.900 0.009 0.000 1.146 129 Y CA 1.635 59.733 58.100 -0.004 0.000 1.164 129 Y CB -0.235 38.215 38.460 -0.016 0.000 0.982 129 Y HN 0.210 nan 8.280 nan 0.000 0.515 130 N N -0.213 118.466 118.700 -0.036 0.000 2.069 130 N HA -0.224 4.514 4.740 -0.003 0.000 0.191 130 N C 1.738 177.242 175.510 -0.010 0.000 1.031 130 N CA 1.703 54.718 53.050 -0.059 0.000 0.852 130 N CB -1.001 37.474 38.487 -0.020 0.000 1.018 130 N HN 0.459 nan 8.380 nan 0.000 0.423 131 F N 1.793 121.669 119.950 -0.122 0.000 2.146 131 F HA -0.001 4.524 4.527 -0.003 0.000 0.298 131 F C 2.265 177.992 175.800 -0.122 0.000 1.096 131 F CA 1.153 59.090 58.000 -0.104 0.000 1.275 131 F CB -0.055 38.886 39.000 -0.098 0.000 1.008 131 F HN -0.094 nan 8.300 nan 0.000 0.480 132 R N 0.407 120.880 120.500 -0.045 0.000 2.091 132 R HA -0.161 4.177 4.340 -0.003 0.000 0.238 132 R C 2.208 178.378 176.300 -0.217 0.000 1.136 132 R CA 1.897 57.902 56.100 -0.158 0.000 0.959 132 R CB -0.283 29.967 30.300 -0.084 0.000 0.856 132 R HN 0.303 nan 8.270 nan 0.000 0.437 133 K N 0.287 120.536 120.400 -0.252 0.000 2.026 133 K HA -0.107 4.212 4.320 -0.003 0.000 0.208 133 K C 2.095 178.624 176.600 -0.120 0.000 1.048 133 K CA 1.316 57.478 56.287 -0.208 0.000 0.929 133 K CB -0.160 32.198 32.500 -0.237 0.000 0.713 133 K HN 0.173 nan 8.250 nan 0.000 0.439 134 I N 1.610 122.112 120.570 -0.114 0.000 2.315 134 I HA -0.244 3.925 4.170 -0.003 0.000 0.248 134 I C 2.554 178.624 176.117 -0.078 0.000 1.117 134 I CA 1.493 62.764 61.300 -0.049 0.000 1.404 134 I CB -0.752 37.208 38.000 -0.066 0.000 1.071 134 I HN 0.331 nan 8.210 nan 0.000 0.419 135 T N -2.296 112.066 114.554 -0.321 0.000 2.788 135 T HA -0.181 4.167 4.350 -0.003 0.000 0.268 135 T C 2.020 176.772 174.700 0.086 0.000 1.044 135 T CA 1.457 63.394 62.100 -0.272 0.000 1.139 135 T CB -0.503 67.972 68.868 -0.657 0.000 0.867 135 T HN 0.251 nan 8.240 nan 0.000 0.454 136 S N 1.310 117.003 115.700 -0.012 0.000 2.353 136 S HA -0.215 4.253 4.470 -0.003 0.000 0.222 136 S C 2.017 176.644 174.600 0.045 0.000 1.035 136 S CA 1.525 59.736 58.200 0.017 0.000 1.025 136 S CB -0.975 62.199 63.200 -0.043 0.000 0.902 136 S HN 0.504 nan 8.310 nan 0.000 0.440 137 D N -0.499 119.931 120.400 0.050 0.000 2.265 137 D HA -0.111 4.528 4.640 -0.003 0.000 0.208 137 D C 0.641 176.943 176.300 0.003 0.000 0.977 137 D CA 0.967 54.985 54.000 0.030 0.000 0.871 137 D CB -0.077 40.757 40.800 0.056 0.000 0.925 137 D HN 0.535 nan 8.370 nan 0.000 0.485 138 H N -1.652 117.443 119.070 0.042 0.000 2.505 138 H HA 0.331 4.886 4.556 -0.003 0.000 0.289 138 H C 1.203 176.526 175.328 -0.008 0.000 1.052 138 H CA 0.526 56.616 56.048 0.070 0.000 1.156 138 H CB 0.752 30.631 29.762 0.195 0.000 1.507 138 H HN 0.115 nan 8.280 nan 0.000 0.548 139 G N -0.214 108.605 108.800 0.032 0.000 2.132 139 G HA2 -0.257 3.701 3.960 -0.003 0.000 0.234 139 G HA3 -0.257 3.701 3.960 -0.003 0.000 0.234 139 G C -0.226 174.557 174.900 -0.195 0.000 0.989 139 G CA -0.348 44.676 45.100 -0.126 0.000 0.676 139 G HN 0.222 nan 8.290 nan 0.000 0.522 140 F N 1.696 121.632 119.950 -0.023 0.000 2.425 140 F HA 0.678 5.204 4.527 -0.003 0.000 0.331 140 F C 0.990 176.747 175.800 -0.072 0.000 1.085 140 F CA -0.306 57.668 58.000 -0.045 0.000 1.028 140 F CB 1.931 40.885 39.000 -0.076 0.000 1.177 140 F HN 0.112 nan 8.300 nan 0.000 0.487 141 S N 0.369 116.134 115.700 0.109 0.000 2.687 141 S HA 0.184 4.652 4.470 -0.003 0.000 0.283 141 S C 0.986 175.575 174.600 -0.017 0.000 1.170 141 S CA -0.884 57.329 58.200 0.023 0.000 1.008 141 S CB 1.520 64.721 63.200 0.001 0.000 1.026 141 S HN 0.795 nan 8.310 nan 0.000 0.541 142 E N 0.800 120.972 120.200 -0.047 0.000 2.267 142 E HA -0.173 4.175 4.350 -0.003 0.000 0.197 142 E C 1.601 178.124 176.600 -0.128 0.000 0.998 142 E CA 1.554 57.905 56.400 -0.082 0.000 0.830 142 E CB -0.294 29.370 29.700 -0.059 0.000 0.751 142 E HN 0.854 nan 8.360 nan 0.000 0.491 143 T N -1.684 112.806 114.554 -0.107 0.000 3.035 143 T HA -0.069 4.279 4.350 -0.003 0.000 0.268 143 T C 1.109 175.652 174.700 -0.262 0.000 1.109 143 T CA 0.831 62.843 62.100 -0.147 0.000 1.119 143 T CB 0.024 68.851 68.868 -0.069 0.000 0.900 143 T HN 0.034 nan 8.240 nan 0.000 0.503 144 D N 0.893 121.168 120.400 -0.208 0.000 2.349 144 D HA 0.208 4.846 4.640 -0.003 0.000 0.215 144 D C 0.469 176.472 176.300 -0.495 0.000 1.016 144 D CA 0.211 54.096 54.000 -0.190 0.000 0.870 144 D CB 0.222 41.133 40.800 0.185 0.000 0.917 144 D HN 0.452 nan 8.370 nan 0.000 0.524 145 L N 0.441 121.310 121.223 -0.589 0.000 2.322 145 L HA 0.382 4.720 4.340 -0.003 0.000 0.279 145 L C -0.914 175.469 176.870 -0.812 0.000 1.036 145 L CA -0.786 53.742 54.840 -0.521 0.000 0.807 145 L CB 1.010 42.927 42.059 -0.237 0.000 1.226 145 L HN -0.159 nan 8.230 nan 0.000 0.433 146 Y N 2.474 122.488 120.300 -0.476 0.000 2.354 146 Y HA 0.436 4.984 4.550 -0.003 0.000 0.330 146 Y C -0.144 175.521 175.900 -0.392 0.000 1.011 146 Y CA -0.851 56.939 58.100 -0.516 0.000 1.099 146 Y CB 1.889 39.775 38.460 -0.957 0.000 1.179 146 Y HN 0.265 nan 8.280 nan 0.000 0.442 147 I N 5.163 125.688 120.570 -0.075 0.000 2.304 147 I HA 0.214 4.382 4.170 -0.003 0.000 0.291 147 I C -0.287 175.844 176.117 0.022 0.000 1.018 147 I CA -0.777 60.503 61.300 -0.034 0.000 1.260 147 I CB 0.687 38.674 38.000 -0.021 0.000 1.390 147 I HN 0.467 nan 8.210 nan 0.000 0.475 148 L N 6.381 127.633 121.223 0.048 0.000 2.417 148 L HA 0.232 4.570 4.340 -0.003 0.000 0.268 148 L C 0.877 177.810 176.870 0.104 0.000 1.158 148 L CA 0.271 55.160 54.840 0.081 0.000 0.819 148 L CB 0.058 42.170 42.059 0.087 0.000 1.112 148 L HN 0.457 nan 8.230 nan 0.000 0.458 149 K N 1.859 122.311 120.400 0.086 0.000 2.237 149 K HA 0.062 4.380 4.320 -0.003 0.000 0.270 149 K C 0.231 176.918 176.600 0.146 0.000 1.015 149 K CA -0.260 56.095 56.287 0.112 0.000 0.949 149 K CB 0.365 32.893 32.500 0.046 0.000 0.976 149 K HN 0.612 nan 8.250 nan 0.000 0.472 150 H N 2.052 121.116 119.070 -0.011 0.000 3.109 150 H HA -0.047 4.509 4.556 -0.001 0.000 0.298 150 H C -0.496 174.832 175.328 0.001 0.000 1.248 150 H CA -0.064 55.977 56.048 -0.011 0.000 1.204 150 H CB 0.053 29.797 29.762 -0.029 0.000 1.367 150 H HN 0.399 nan 8.280 nan 0.000 0.592 151 D N 1.478 121.917 120.400 0.065 0.000 2.316 151 D HA -0.001 4.638 4.640 -0.003 0.000 0.245 151 D C 0.394 176.718 176.300 0.039 0.000 1.171 151 D CA -0.458 53.567 54.000 0.041 0.000 0.856 151 D CB 0.830 41.637 40.800 0.012 0.000 1.090 151 D HN 0.154 nan 8.370 nan 0.000 0.476 152 L N 4.239 125.492 121.223 0.049 0.000 2.848 152 L HA 0.142 4.481 4.340 -0.003 0.000 0.240 152 L C 1.852 178.763 176.870 0.068 0.000 1.232 152 L CA 0.047 54.931 54.840 0.073 0.000 1.031 152 L CB -1.186 40.926 42.059 0.088 0.000 1.338 152 L HN 0.376 nan 8.230 nan 0.000 0.509 153 T N -1.009 113.576 114.554 0.052 0.000 2.708 153 T HA -0.178 4.171 4.350 -0.003 0.000 0.266 153 T C 2.038 176.762 174.700 0.041 0.000 1.037 153 T CA 1.772 63.897 62.100 0.041 0.000 1.146 153 T CB -0.055 68.838 68.868 0.040 0.000 0.865 153 T HN 0.451 nan 8.240 nan 0.000 0.435 154 c N 1.034 119.668 118.600 0.057 0.000 2.446 154 c HA 0.022 4.591 4.570 -0.003 0.000 0.277 154 c C 2.865 177.002 174.090 0.079 0.000 1.275 154 c CA -0.108 56.251 56.329 0.050 0.000 1.727 154 c CB -1.265 41.285 42.510 0.066 0.000 2.010 154 c HN 0.347 nan 8.230 nan 0.000 0.486 155 V N 1.393 121.383 119.914 0.126 0.000 2.278 155 V HA -0.309 3.809 4.120 -0.003 0.000 0.251 155 V C 2.437 178.621 176.094 0.150 0.000 1.062 155 V CA 2.095 64.520 62.300 0.209 0.000 1.038 155 V CB -0.579 31.417 31.823 0.288 0.000 0.646 155 V HN 0.605 nan 8.190 nan 0.000 0.447 156 K N -0.753 119.698 120.400 0.084 0.000 2.217 156 K HA -0.041 4.277 4.320 -0.003 0.000 0.202 156 K C 1.945 178.551 176.600 0.010 0.000 1.051 156 K CA 0.872 57.175 56.287 0.026 0.000 0.952 156 K CB -0.150 32.361 32.500 0.017 0.000 0.736 156 K HN 0.348 nan 8.250 nan 0.000 0.453 157 V N 1.671 121.597 119.914 0.020 0.000 2.548 157 V HA -0.170 3.949 4.120 -0.003 0.000 0.249 157 V C 2.065 178.172 176.094 0.021 0.000 1.055 157 V CA 1.222 63.525 62.300 0.006 0.000 1.065 157 V CB -0.220 31.596 31.823 -0.011 0.000 0.681 157 V HN 0.340 nan 8.190 nan 0.000 0.462 158 L N -0.461 120.799 121.223 0.061 0.000 2.072 158 L HA -0.171 4.168 4.340 -0.003 0.000 0.205 158 L C 2.723 179.645 176.870 0.086 0.000 1.079 158 L CA 1.587 56.491 54.840 0.107 0.000 0.752 158 L CB -0.274 41.916 42.059 0.219 0.000 0.906 158 L HN 0.406 nan 8.230 nan 0.000 0.436 159 Q N -0.817 118.975 119.800 -0.012 0.000 2.061 159 Q HA -0.196 4.142 4.340 -0.003 0.000 0.204 159 Q C 2.225 178.155 176.000 -0.116 0.000 0.984 159 Q CA 1.970 57.643 55.803 -0.216 0.000 0.846 159 Q CB -0.141 28.391 28.738 -0.343 0.000 0.902 159 Q HN 0.467 nan 8.270 nan 0.000 0.421 160 S N 0.867 116.527 115.700 -0.067 0.000 2.368 160 S HA -0.082 4.387 4.470 -0.003 0.000 0.224 160 S C 2.093 176.677 174.600 -0.026 0.000 1.029 160 S CA 0.913 59.086 58.200 -0.046 0.000 0.988 160 S CB -0.210 62.972 63.200 -0.031 0.000 0.838 160 S HN 0.484 nan 8.310 nan 0.000 0.462 161 A N 1.298 124.112 122.820 -0.010 0.000 2.019 161 A HA 0.179 4.497 4.320 -0.003 0.000 0.219 161 A C 2.227 179.811 177.584 0.000 0.000 1.164 161 A CA 1.549 53.585 52.037 -0.001 0.000 0.644 161 A CB -0.740 18.265 19.000 0.009 0.000 0.805 161 A HN 0.503 nan 8.150 nan 0.000 0.449 162 A N -1.029 121.791 122.820 0.001 0.000 1.975 162 A HA -0.006 4.312 4.320 -0.003 0.000 0.215 162 A C 2.032 179.605 177.584 -0.018 0.000 1.170 162 A CA 1.333 53.372 52.037 0.004 0.000 0.656 162 A CB -0.282 18.736 19.000 0.030 0.000 0.821 162 A HN 0.414 nan 8.150 nan 0.000 0.449 163 E N 0.440 120.616 120.200 -0.040 0.000 2.015 163 E HA -0.024 4.324 4.350 -0.003 0.000 0.191 163 E C 0.282 176.866 176.600 -0.027 0.000 0.991 163 E CA 1.157 57.531 56.400 -0.043 0.000 0.802 163 E CB 0.033 29.699 29.700 -0.057 0.000 0.759 163 E HN 0.446 nan 8.360 nan 0.000 0.447 164 S N 0.000 115.687 115.700 -0.022 0.000 2.498 164 S HA 0.000 4.468 4.470 -0.003 0.000 0.327 164 S CA 0.000 58.191 58.200 -0.015 0.000 1.107 164 S CB 0.000 63.191 63.200 -0.015 0.000 0.593 164 S HN 0.000 nan 8.310 nan 0.000 0.517