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 2fst_1_X DATA FIRST_RESID 5 DATA SEQUENCE RPTFYRQELN KTIWEVPERY QNLSPVGXXX XGSVCAAFDT KTGLRVAVKK DATA SEQUENCE LSRPFQSIIH AKRTYRELRL LKHMKHENVI GLLDVFTPAR SLEEFNDVYL DATA SEQUENCE VTHLMGADLN XXXXXQKLTD DHVQFLIYQI LRGLKYIHSA DIIHRDLKPS DATA SEQUENCE NLAVNEDCEL KILDXXXXXX XXXXXXXXXA TRWYRAPEIM LNWMHYNQTV DATA SEQUENCE DIWSVGCIMA ELLTGRTLFP GTDHIDQLKL ILRLVGTPGA ELLKKISSES DATA SEQUENCE ARNYIQSLTQ MPKMNFANVF IGANPLAVDL LEKMLVLDSD KRITAAQALA DATA SEQUENCE HAYFAQYHDP DDEPVADPYD QSLESRDLLI DEWKSLTYDE VISFVPPP 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 5 R HA 0.000 nan 4.340 nan 0.000 0.208 5 R C 0.000 176.367 176.300 0.112 0.000 0.893 5 R CA 0.000 56.176 56.100 0.126 0.000 0.921 5 R CB 0.000 30.389 30.300 0.148 0.000 0.687 6 P HA 0.211 nan 4.420 nan 0.000 0.272 6 P C -0.796 176.547 177.300 0.072 0.000 1.223 6 P CA -0.260 62.822 63.100 -0.028 0.000 0.784 6 P CB 0.742 32.284 31.700 -0.263 0.000 0.923 7 T N 1.999 116.565 114.554 0.019 0.000 2.870 7 T HA 0.266 4.661 4.350 0.074 0.000 0.300 7 T C -0.045 174.683 174.700 0.047 0.000 0.989 7 T CA 0.374 62.534 62.100 0.100 0.000 1.139 7 T CB -0.292 68.611 68.868 0.059 0.000 0.920 7 T HN 0.118 nan 8.240 nan 0.000 0.537 8 F N 2.434 122.400 119.950 0.026 0.000 2.483 8 F HA 0.609 5.180 4.527 0.074 0.000 0.329 8 F C 0.017 175.890 175.800 0.123 0.000 1.064 8 F CA -1.016 56.992 58.000 0.012 0.000 0.986 8 F CB 1.219 40.200 39.000 -0.031 0.000 1.218 8 F HN 0.589 nan 8.300 nan 0.000 0.484 9 Y N -0.880 119.521 120.300 0.169 0.000 2.553 9 Y HA 0.813 5.407 4.550 0.075 0.000 0.347 9 Y C -1.264 174.731 175.900 0.158 0.000 1.019 9 Y CA -1.723 56.455 58.100 0.130 0.000 1.032 9 Y CB 1.289 39.789 38.460 0.068 0.000 1.284 9 Y HN 0.507 nan 8.280 nan 0.000 0.466 10 R N 2.327 122.967 120.500 0.234 0.000 2.589 10 R HA 0.551 4.935 4.340 0.074 0.000 0.293 10 R C -1.385 175.048 176.300 0.222 0.000 0.963 10 R CA -1.004 55.191 56.100 0.159 0.000 0.905 10 R CB 2.026 32.416 30.300 0.150 0.000 1.144 10 R HN 0.884 nan 8.270 nan 0.000 0.459 11 Q N 1.513 121.424 119.800 0.186 0.000 2.403 11 Q HA 0.142 4.527 4.340 0.074 0.000 0.267 11 Q C -1.653 174.441 176.000 0.156 0.000 0.991 11 Q CA -0.651 55.262 55.803 0.183 0.000 0.906 11 Q CB 2.119 30.998 28.738 0.236 0.000 1.422 11 Q HN 0.638 nan 8.270 nan 0.000 0.400 12 E N 3.565 123.835 120.200 0.117 0.000 2.316 12 E HA 0.481 4.876 4.350 0.074 0.000 0.275 12 E C -1.346 175.276 176.600 0.036 0.000 1.029 12 E CA -0.108 56.356 56.400 0.107 0.000 0.871 12 E CB 0.736 30.486 29.700 0.084 0.000 1.022 12 E HN 0.548 nan 8.360 nan 0.000 0.418 13 L N 4.354 125.589 121.223 0.019 0.000 2.513 13 L HA 0.210 4.595 4.340 0.074 0.000 0.261 13 L C -0.253 176.563 176.870 -0.091 0.000 0.945 13 L CA -0.804 53.920 54.840 -0.193 0.000 0.848 13 L CB 1.876 43.542 42.059 -0.654 0.000 1.334 13 L HN 0.606 nan 8.230 nan 0.000 0.407 14 N N 2.029 120.675 118.700 -0.091 0.000 2.696 14 N HA -0.209 4.576 4.740 0.074 0.000 0.249 14 N C -0.234 175.338 175.510 0.103 0.000 1.090 14 N CA 1.028 54.093 53.050 0.025 0.000 0.716 14 N CB -0.611 37.927 38.487 0.086 0.000 1.020 14 N HN 0.566 nan 8.380 nan 0.000 0.548 15 K N -0.909 119.538 120.400 0.078 0.000 3.653 15 K HA -0.204 4.160 4.320 0.074 0.000 0.275 15 K C -0.590 176.088 176.600 0.131 0.000 0.962 15 K CA 1.448 57.789 56.287 0.089 0.000 0.773 15 K CB -1.779 30.756 32.500 0.059 0.000 1.463 15 K HN 0.830 nan 8.250 nan 0.000 0.450 16 T N -1.554 113.119 114.554 0.197 0.000 2.893 16 T HA 0.521 4.915 4.350 0.074 0.000 0.337 16 T C -0.258 174.630 174.700 0.314 0.000 1.587 16 T CA -0.944 61.287 62.100 0.218 0.000 1.066 16 T CB 0.807 69.798 68.868 0.205 0.000 1.414 16 T HN 0.129 nan 8.240 nan 0.000 0.488 17 I N 2.877 123.591 120.570 0.239 0.000 2.436 17 I HA 0.275 4.489 4.170 0.074 0.000 0.289 17 I C -0.379 175.965 176.117 0.378 0.000 1.083 17 I CA -0.359 61.102 61.300 0.270 0.000 1.372 17 I CB 0.272 38.373 38.000 0.168 0.000 1.408 17 I HN 0.552 nan 8.210 nan 0.000 0.516 18 W N 5.753 127.130 121.300 0.130 0.000 2.316 18 W HA 0.367 5.071 4.660 0.074 0.000 0.311 18 W C 0.414 176.979 176.519 0.076 0.000 1.217 18 W CA -0.570 56.892 57.345 0.196 0.000 1.199 18 W CB 0.478 30.040 29.460 0.171 0.000 1.202 18 W HN 0.395 nan 8.180 nan 0.000 0.528 19 E N 2.935 123.274 120.200 0.231 0.000 2.182 19 E HA 0.498 4.892 4.350 0.074 0.000 0.258 19 E C -1.298 175.328 176.600 0.042 0.000 0.879 19 E CA -0.542 55.923 56.400 0.109 0.000 0.754 19 E CB 1.115 30.903 29.700 0.146 0.000 1.162 19 E HN 0.334 nan 8.360 nan 0.000 0.419 20 V N 1.340 121.158 119.914 -0.160 0.000 3.040 20 V HA 0.719 4.883 4.120 0.074 0.000 0.312 20 V C -2.813 172.834 176.094 -0.745 0.000 1.115 20 V CA -2.873 59.154 62.300 -0.455 0.000 0.998 20 V CB 1.632 33.257 31.823 -0.330 0.000 1.042 20 V HN 0.516 nan 8.190 nan 0.000 0.433 21 P HA 0.135 nan 4.420 nan 0.000 0.266 21 P C 0.749 177.866 177.300 -0.304 0.000 1.195 21 P CA 0.263 62.788 63.100 -0.959 0.000 0.768 21 P CB 0.381 31.508 31.700 -0.955 0.000 0.838 22 E N 5.080 125.214 120.200 -0.110 0.000 2.265 22 E HA -0.266 4.128 4.350 0.074 0.000 0.196 22 E C 1.493 178.060 176.600 -0.054 0.000 0.996 22 E CA 0.734 57.195 56.400 0.103 0.000 0.832 22 E CB -0.461 29.248 29.700 0.015 0.000 0.756 22 E HN 0.444 nan 8.360 nan 0.000 0.491 23 R N 0.742 121.083 120.500 -0.264 0.000 2.139 23 R HA -0.169 4.215 4.340 0.074 0.000 0.243 23 R C 0.061 176.127 176.300 -0.390 0.000 1.145 23 R CA 1.045 56.908 56.100 -0.395 0.000 0.976 23 R CB -0.839 29.094 30.300 -0.612 0.000 0.866 23 R HN 0.172 nan 8.270 nan 0.000 0.449 24 Y N 2.375 122.659 120.300 -0.026 0.000 2.452 24 Y HA 0.274 4.869 4.550 0.075 0.000 0.348 24 Y C 0.297 176.301 175.900 0.173 0.000 0.985 24 Y CA -0.549 57.575 58.100 0.040 0.000 1.214 24 Y CB 0.748 39.216 38.460 0.012 0.000 1.136 24 Y HN 0.027 nan 8.280 nan 0.000 0.523 25 Q N 2.184 122.154 119.800 0.283 0.000 2.297 25 Q HA 0.324 4.708 4.340 0.074 0.000 0.268 25 Q C -0.177 175.960 176.000 0.228 0.000 1.045 25 Q CA -0.843 55.099 55.803 0.232 0.000 0.861 25 Q CB 1.677 30.514 28.738 0.165 0.000 1.344 25 Q HN 0.714 nan 8.270 nan 0.000 0.452 26 N N 0.260 119.057 118.700 0.162 0.000 2.727 26 N HA -0.191 4.593 4.740 0.074 0.000 0.251 26 N C -0.947 174.623 175.510 0.099 0.000 1.040 26 N CA 0.356 53.471 53.050 0.107 0.000 0.712 26 N CB -1.614 36.921 38.487 0.081 0.000 0.912 26 N HN 0.385 nan 8.380 nan 0.000 0.545 27 L N 0.531 121.812 121.223 0.097 0.000 2.453 27 L HA 0.228 4.613 4.340 0.074 0.000 0.272 27 L C 0.958 177.793 176.870 -0.059 0.000 1.182 27 L CA 0.544 55.391 54.840 0.011 0.000 0.858 27 L CB 0.903 42.927 42.059 -0.058 0.000 1.120 27 L HN 0.426 nan 8.230 nan 0.000 0.474 28 S N 3.920 119.576 115.700 -0.075 0.000 2.672 28 S HA 0.650 5.164 4.470 0.074 0.000 0.291 28 S C -2.815 171.721 174.600 -0.106 0.000 1.145 28 S CA -1.581 56.569 58.200 -0.083 0.000 1.013 28 S CB 1.822 65.003 63.200 -0.031 0.000 1.017 28 S HN 0.275 nan 8.310 nan 0.000 0.487 29 P HA 0.018 nan 4.420 nan 0.000 0.258 29 P C 0.326 177.598 177.300 -0.045 0.000 1.172 29 P CA 0.081 63.113 63.100 -0.114 0.000 0.762 29 P CB 0.791 32.432 31.700 -0.099 0.000 0.764 30 V N 3.181 123.084 119.914 -0.018 0.000 3.319 30 V HA 0.485 4.649 4.120 0.074 0.000 0.317 30 V C 0.524 176.628 176.094 0.016 0.000 1.411 30 V CA 0.947 63.250 62.300 0.005 0.000 1.112 30 V CB -0.698 31.136 31.823 0.017 0.000 1.031 30 V HN 0.883 nan 8.190 nan 0.000 0.448 37 S N -1.075 114.624 115.700 -0.001 0.000 2.697 37 S HA 0.471 4.985 4.470 0.074 0.000 0.313 37 S C -1.779 172.944 174.600 0.205 0.000 0.954 37 S CA -0.254 58.021 58.200 0.124 0.000 0.831 37 S CB 1.137 64.479 63.200 0.236 0.000 1.030 37 S HN 1.065 nan 8.310 nan 0.000 0.466 38 V N 3.453 123.482 119.914 0.193 0.000 2.604 38 V HA 0.658 4.823 4.120 0.074 0.000 0.305 38 V C -0.185 176.005 176.094 0.159 0.000 1.043 38 V CA -0.619 61.796 62.300 0.192 0.000 0.888 38 V CB 1.567 33.443 31.823 0.089 0.000 0.995 38 V HN 0.986 nan 8.190 nan 0.000 0.429 39 C N 3.606 123.002 119.300 0.159 0.000 2.441 39 C HA 0.815 5.319 4.460 0.074 0.000 0.318 39 C C 0.807 175.822 174.990 0.042 0.000 1.222 39 C CA -0.820 58.191 59.018 -0.011 0.000 1.474 39 C CB 1.081 28.669 27.740 -0.254 0.000 2.125 39 C HN 1.047 nan 8.230 nan 0.000 0.479 40 A N 2.595 125.432 122.820 0.029 0.000 2.445 40 A HA 0.749 5.114 4.320 0.074 0.000 0.242 40 A C 0.185 177.816 177.584 0.078 0.000 1.075 40 A CA 0.441 52.514 52.037 0.060 0.000 0.777 40 A CB 0.247 19.282 19.000 0.058 0.000 1.013 40 A HN 1.611 nan 8.150 nan 0.000 0.493 41 A N 0.497 123.394 122.820 0.128 0.000 2.602 41 A HA 0.687 5.052 4.320 0.074 0.000 0.290 41 A C -1.433 176.315 177.584 0.273 0.000 1.114 41 A CA -0.451 51.699 52.037 0.188 0.000 0.683 41 A CB 0.789 19.905 19.000 0.193 0.000 1.281 41 A HN 1.475 nan 8.150 nan 0.000 0.416 42 F N 1.296 121.329 119.950 0.139 0.000 2.449 42 F HA 0.536 5.108 4.527 0.074 0.000 0.342 42 F C -0.454 175.436 175.800 0.149 0.000 1.127 42 F CA -0.861 57.211 58.000 0.120 0.000 0.975 42 F CB 1.456 40.498 39.000 0.070 0.000 1.146 42 F HN 0.535 nan 8.300 nan 0.000 0.444 43 D N 3.880 124.017 120.400 -0.439 0.000 2.393 43 D HA 0.093 4.777 4.640 0.074 0.000 0.232 43 D C 1.262 177.140 176.300 -0.704 0.000 1.192 43 D CA 0.143 53.911 54.000 -0.387 0.000 0.882 43 D CB 1.173 41.882 40.800 -0.151 0.000 1.038 43 D HN 0.681 nan 8.370 nan 0.000 0.499 44 T N 1.321 115.607 114.554 -0.447 0.000 2.962 44 T HA -0.183 4.212 4.350 0.074 0.000 0.270 44 T C 1.657 176.227 174.700 -0.216 0.000 1.088 44 T CA 0.837 62.782 62.100 -0.257 0.000 1.127 44 T CB 0.053 68.886 68.868 -0.058 0.000 0.883 44 T HN 0.200 nan 8.240 nan 0.000 0.493 45 K N 2.199 122.444 120.400 -0.259 0.000 2.103 45 K HA -0.025 4.340 4.320 0.074 0.000 0.204 45 K C 2.227 178.742 176.600 -0.141 0.000 1.052 45 K CA 1.924 58.101 56.287 -0.183 0.000 0.945 45 K CB -0.682 31.695 32.500 -0.204 0.000 0.722 45 K HN 0.578 nan 8.250 nan 0.000 0.443 46 T N -4.653 109.796 114.554 -0.175 0.000 2.990 46 T HA 0.271 4.666 4.350 0.074 0.000 0.250 46 T C 1.274 175.906 174.700 -0.113 0.000 1.041 46 T CA 0.258 62.291 62.100 -0.111 0.000 1.010 46 T CB 0.248 69.068 68.868 -0.080 0.000 1.003 46 T HN 0.300 nan 8.240 nan 0.000 0.499 47 G N 1.568 110.222 108.800 -0.242 0.000 2.143 47 G HA2 -0.199 3.806 3.960 0.074 0.000 0.248 47 G HA3 -0.199 3.806 3.960 0.074 0.000 0.248 47 G C -0.148 174.656 174.900 -0.161 0.000 0.991 47 G CA 0.229 45.219 45.100 -0.182 0.000 0.689 47 G HN 0.632 nan 8.290 nan 0.000 0.522 48 L N 0.694 121.749 121.223 -0.281 0.000 2.325 48 L HA 0.548 4.932 4.340 0.074 0.000 0.279 48 L C 1.038 177.890 176.870 -0.029 0.000 1.054 48 L CA -1.168 53.645 54.840 -0.045 0.000 0.804 48 L CB 0.992 43.062 42.059 0.019 0.000 1.200 48 L HN 0.057 nan 8.230 nan 0.000 0.436 49 R N 2.733 123.349 120.500 0.194 0.000 2.389 49 R HA 0.416 4.801 4.340 0.074 0.000 0.295 49 R C -0.566 175.829 176.300 0.158 0.000 1.075 49 R CA -0.310 55.932 56.100 0.236 0.000 1.005 49 R CB 0.941 31.382 30.300 0.235 0.000 0.987 49 R HN 0.491 nan 8.270 nan 0.000 0.452 50 V N -1.538 118.456 119.914 0.133 0.000 3.040 50 V HA 0.851 5.016 4.120 0.074 0.000 0.312 50 V C -0.401 175.737 176.094 0.074 0.000 1.115 50 V CA -1.332 61.018 62.300 0.084 0.000 0.998 50 V CB 2.074 33.930 31.823 0.055 0.000 1.042 50 V HN 0.796 nan 8.190 nan 0.000 0.433 51 A N 2.187 125.035 122.820 0.048 0.000 2.274 51 A HA 0.802 5.167 4.320 0.074 0.000 0.309 51 A C -0.459 177.140 177.584 0.025 0.000 1.226 51 A CA -0.584 51.482 52.037 0.048 0.000 0.853 51 A CB 1.043 20.071 19.000 0.046 0.000 1.146 51 A HN 1.397 nan 8.150 nan 0.000 0.518 52 V N 3.685 123.647 119.914 0.080 0.000 2.334 52 V HA 0.315 4.480 4.120 0.074 0.000 0.281 52 V C 0.215 176.445 176.094 0.226 0.000 1.016 52 V CA -0.580 61.790 62.300 0.116 0.000 0.832 52 V CB 1.142 33.093 31.823 0.215 0.000 0.999 52 V HN 0.882 nan 8.190 nan 0.000 0.439 53 K N 4.764 125.196 120.400 0.053 0.000 2.253 53 K HA 0.369 4.733 4.320 0.074 0.000 0.277 53 K C -0.171 176.279 176.600 -0.251 0.000 1.053 53 K CA -0.610 55.665 56.287 -0.021 0.000 0.892 53 K CB 0.813 33.270 32.500 -0.071 0.000 1.102 53 K HN 0.605 nan 8.250 nan 0.000 0.469 54 K N 6.775 126.882 120.400 -0.489 0.000 2.267 54 K HA 0.177 4.542 4.320 0.074 0.000 0.282 54 K C -0.226 176.000 176.600 -0.625 0.000 1.078 54 K CA -0.477 55.216 56.287 -0.990 0.000 0.903 54 K CB 0.468 31.958 32.500 -1.685 0.000 1.111 54 K HN 0.627 nan 8.250 nan 0.000 0.475 55 L N 2.591 123.471 121.223 -0.573 0.000 2.485 55 L HA -0.006 4.378 4.340 0.074 0.000 0.275 55 L C 0.714 177.355 176.870 -0.382 0.000 1.207 55 L CA 0.132 54.729 54.840 -0.405 0.000 0.855 55 L CB 0.989 42.807 42.059 -0.400 0.000 1.114 55 L HN 0.622 nan 8.230 nan 0.000 0.485 56 S N 3.276 118.821 115.700 -0.259 0.000 2.452 56 S HA 0.283 4.798 4.470 0.074 0.000 0.284 56 S C 0.293 174.796 174.600 -0.161 0.000 1.171 56 S CA -0.527 57.556 58.200 -0.193 0.000 1.064 56 S CB 0.067 63.200 63.200 -0.111 0.000 0.967 56 S HN 0.637 nan 8.310 nan 0.000 0.484 57 R N 2.897 123.284 120.500 -0.188 0.000 3.251 57 R HA -0.111 4.274 4.340 0.074 0.000 0.249 57 R C -2.020 174.138 176.300 -0.237 0.000 0.949 57 R CA 0.631 56.616 56.100 -0.192 0.000 0.645 57 R CB -1.505 28.703 30.300 -0.154 0.000 1.065 57 R HN 0.575 nan 8.270 nan 0.000 0.452 58 P HA -0.159 nan 4.420 nan 0.000 0.220 58 P C 0.310 177.100 177.300 -0.850 0.000 1.148 58 P CA 1.425 64.084 63.100 -0.735 0.000 0.803 58 P CB 0.124 31.123 31.700 -1.168 0.000 0.782 59 F N -0.911 118.964 119.950 -0.124 0.000 2.850 59 F HA 0.363 4.935 4.527 0.075 0.000 0.329 59 F C 2.119 177.835 175.800 -0.140 0.000 1.182 59 F CA -0.680 57.264 58.000 -0.093 0.000 1.270 59 F CB -0.616 38.320 39.000 -0.107 0.000 0.979 59 F HN -0.150 nan 8.300 nan 0.000 0.506 60 Q N 1.199 120.884 119.800 -0.192 0.000 2.167 60 Q HA -0.048 4.336 4.340 0.074 0.000 0.202 60 Q C 0.654 176.526 176.000 -0.213 0.000 0.970 60 Q CA 1.298 56.911 55.803 -0.316 0.000 0.855 60 Q CB 0.389 28.722 28.738 -0.676 0.000 0.911 60 Q HN 0.441 nan 8.270 nan 0.000 0.438 61 S N -2.664 112.961 115.700 -0.124 0.000 2.656 61 S HA 0.298 4.812 4.470 0.074 0.000 0.273 61 S C 0.613 175.293 174.600 0.134 0.000 1.168 61 S CA -0.803 57.421 58.200 0.040 0.000 0.817 61 S CB 0.112 63.367 63.200 0.092 0.000 1.146 61 S HN 0.195 nan 8.310 nan 0.000 0.475 62 I N 0.859 121.514 120.570 0.142 0.000 2.208 62 I HA -0.158 4.056 4.170 0.074 0.000 0.245 62 I C 2.082 178.241 176.117 0.069 0.000 1.097 62 I CA 1.511 62.921 61.300 0.183 0.000 1.363 62 I CB -0.381 37.739 38.000 0.199 0.000 1.051 62 I HN 0.599 nan 8.210 nan 0.000 0.413 63 I N -0.371 120.237 120.570 0.064 0.000 2.252 63 I HA -0.300 3.915 4.170 0.074 0.000 0.245 63 I C 2.547 178.616 176.117 -0.080 0.000 1.102 63 I CA 1.260 62.542 61.300 -0.030 0.000 1.385 63 I CB -0.602 37.383 38.000 -0.025 0.000 1.064 63 I HN 0.299 nan 8.210 nan 0.000 0.414 64 H N 0.474 119.480 119.070 -0.106 0.000 2.319 64 H HA -0.144 4.458 4.556 0.076 0.000 0.299 64 H C 2.365 177.584 175.328 -0.181 0.000 1.092 64 H CA 1.563 57.524 56.048 -0.145 0.000 1.302 64 H CB -0.011 29.670 29.762 -0.135 0.000 1.373 64 H HN 0.380 nan 8.280 nan 0.000 0.497 65 A N 1.296 124.136 122.820 0.034 0.000 1.898 65 A HA -0.168 4.196 4.320 0.074 0.000 0.216 65 A C 2.354 179.786 177.584 -0.254 0.000 1.181 65 A CA 1.569 53.658 52.037 0.086 0.000 0.620 65 A CB -0.374 18.835 19.000 0.349 0.000 0.819 65 A HN 0.300 nan 8.150 nan 0.000 0.442 66 K N -0.383 119.597 120.400 -0.700 0.000 2.057 66 K HA -0.165 4.200 4.320 0.074 0.000 0.207 66 K C 2.337 178.649 176.600 -0.480 0.000 1.049 66 K CA 1.457 57.054 56.287 -1.149 0.000 0.931 66 K CB -0.196 31.706 32.500 -0.998 0.000 0.714 66 K HN 0.443 nan 8.250 nan 0.000 0.440 67 R N -0.001 120.320 120.500 -0.298 0.000 2.073 67 R HA -0.109 4.276 4.340 0.074 0.000 0.234 67 R C 1.882 178.094 176.300 -0.147 0.000 1.134 67 R CA 2.079 58.061 56.100 -0.197 0.000 0.952 67 R CB -0.387 29.791 30.300 -0.204 0.000 0.850 67 R HN 0.183 nan 8.270 nan 0.000 0.433 68 T N 0.183 114.651 114.554 -0.143 0.000 2.684 68 T HA -0.219 4.176 4.350 0.074 0.000 0.267 68 T C 1.382 176.104 174.700 0.037 0.000 1.036 68 T CA 1.685 63.721 62.100 -0.105 0.000 1.148 68 T CB -0.501 68.238 68.868 -0.215 0.000 0.863 68 T HN 0.415 nan 8.240 nan 0.000 0.436 69 Y N 2.031 122.311 120.300 -0.033 0.000 2.145 69 Y HA -0.113 4.481 4.550 0.073 0.000 0.286 69 Y C 2.684 178.606 175.900 0.038 0.000 1.145 69 Y CA 1.550 59.693 58.100 0.071 0.000 1.148 69 Y CB -0.249 38.277 38.460 0.109 0.000 0.981 69 Y HN -0.026 nan 8.280 nan 0.000 0.507 70 R N 0.444 120.943 120.500 -0.002 0.000 2.073 70 R HA -0.232 4.152 4.340 0.074 0.000 0.234 70 R C 2.397 178.651 176.300 -0.077 0.000 1.134 70 R CA 2.013 58.084 56.100 -0.050 0.000 0.952 70 R CB -0.452 29.835 30.300 -0.022 0.000 0.850 70 R HN 0.571 nan 8.270 nan 0.000 0.433 71 E N 0.042 120.193 120.200 -0.083 0.000 2.058 71 E HA -0.233 4.162 4.350 0.074 0.000 0.194 71 E C 1.954 178.507 176.600 -0.079 0.000 0.997 71 E CA 1.403 57.749 56.400 -0.090 0.000 0.801 71 E CB -0.119 29.518 29.700 -0.104 0.000 0.746 71 E HN 0.286 nan 8.360 nan 0.000 0.450 72 L N 1.179 122.360 121.223 -0.071 0.000 2.056 72 L HA -0.119 4.266 4.340 0.074 0.000 0.207 72 L C 2.257 179.105 176.870 -0.036 0.000 1.078 72 L CA 1.659 56.469 54.840 -0.049 0.000 0.749 72 L CB -0.369 41.686 42.059 -0.008 0.000 0.901 72 L HN 0.033 nan 8.230 nan 0.000 0.433 73 R N -0.557 119.885 120.500 -0.097 0.000 2.081 73 R HA -0.110 4.275 4.340 0.074 0.000 0.235 73 R C 2.302 178.660 176.300 0.097 0.000 1.131 73 R CA 1.681 57.769 56.100 -0.020 0.000 0.960 73 R CB -0.762 29.443 30.300 -0.157 0.000 0.856 73 R HN 0.412 nan 8.270 nan 0.000 0.436 74 L N 0.608 121.822 121.223 -0.014 0.000 2.017 74 L HA -0.181 4.204 4.340 0.074 0.000 0.208 74 L C 2.523 179.370 176.870 -0.038 0.000 1.073 74 L CA 1.177 55.920 54.840 -0.160 0.000 0.745 74 L CB -0.387 41.545 42.059 -0.211 0.000 0.894 74 L HN 0.155 nan 8.230 nan 0.000 0.432 75 L N -0.548 120.667 121.223 -0.012 0.000 2.093 75 L HA -0.218 4.167 4.340 0.074 0.000 0.208 75 L C 2.584 179.507 176.870 0.089 0.000 1.085 75 L CA 1.274 56.126 54.840 0.020 0.000 0.755 75 L CB -0.347 41.704 42.059 -0.014 0.000 0.904 75 L HN 0.200 nan 8.230 nan 0.000 0.435 76 K N -1.161 119.312 120.400 0.122 0.000 2.147 76 K HA -0.228 4.137 4.320 0.074 0.000 0.205 76 K C 2.006 178.724 176.600 0.195 0.000 1.049 76 K CA 1.255 57.662 56.287 0.200 0.000 0.936 76 K CB -0.158 32.472 32.500 0.217 0.000 0.722 76 K HN 0.294 nan 8.250 nan 0.000 0.446 77 H N -0.158 118.975 119.070 0.104 0.000 2.436 77 H HA 0.092 4.693 4.556 0.075 0.000 0.294 77 H C 0.158 175.575 175.328 0.148 0.000 1.048 77 H CA 0.648 56.769 56.048 0.122 0.000 1.353 77 H CB 0.319 30.132 29.762 0.085 0.000 1.414 77 H HN -0.088 nan 8.280 nan 0.000 0.536 78 M N 1.913 121.626 119.600 0.188 0.000 2.220 78 M HA 0.137 4.662 4.480 0.074 0.000 0.343 78 M C -0.675 175.686 176.300 0.100 0.000 1.470 78 M CA 0.674 56.100 55.300 0.210 0.000 1.161 78 M CB 0.439 33.127 32.600 0.147 0.000 1.737 78 M HN 0.163 nan 8.290 nan 0.000 0.464 79 K N 3.209 123.648 120.400 0.065 0.000 2.752 79 K HA 0.341 4.706 4.320 0.074 0.000 0.199 79 K C -0.961 175.498 176.600 -0.236 0.000 1.069 79 K CA -0.371 55.894 56.287 -0.037 0.000 1.033 79 K CB 1.350 33.853 32.500 0.006 0.000 1.229 79 K HN 0.578 nan 8.250 nan 0.000 0.572 80 H N 0.959 119.773 119.070 -0.427 0.000 3.085 80 H HA 0.097 4.698 4.556 0.076 0.000 0.356 80 H C -0.100 175.051 175.328 -0.294 0.000 1.178 80 H CA -0.294 55.423 56.048 -0.552 0.000 1.214 80 H CB 1.645 30.722 29.762 -1.142 0.000 1.881 80 H HN 0.425 nan 8.280 nan 0.000 0.538 81 E N 2.075 121.989 120.200 -0.478 0.000 2.209 81 E HA -0.145 4.250 4.350 0.074 0.000 0.196 81 E C 0.249 176.804 176.600 -0.075 0.000 0.993 81 E CA 1.318 57.579 56.400 -0.231 0.000 0.819 81 E CB 0.166 29.707 29.700 -0.265 0.000 0.745 81 E HN 0.494 nan 8.360 nan 0.000 0.477 82 N N -0.225 118.553 118.700 0.130 0.000 2.273 82 N HA 0.095 4.880 4.740 0.074 0.000 0.231 82 N C -1.312 174.198 175.510 -0.000 0.000 1.134 82 N CA -0.204 52.874 53.050 0.047 0.000 0.856 82 N CB 1.288 39.779 38.487 0.007 0.000 1.068 82 N HN -0.160 nan 8.380 nan 0.000 0.510 83 V N 1.071 120.995 119.914 0.017 0.000 2.709 83 V HA 0.303 4.468 4.120 0.074 0.000 0.308 83 V C -0.145 175.955 176.094 0.010 0.000 1.062 83 V CA -1.110 61.179 62.300 -0.017 0.000 0.901 83 V CB 2.139 33.936 31.823 -0.044 0.000 1.003 83 V HN 0.024 nan 8.190 nan 0.000 0.425 84 I N 3.600 124.183 120.570 0.021 0.000 2.815 84 I HA 0.493 4.707 4.170 0.074 0.000 0.291 84 I C 0.828 176.974 176.117 0.050 0.000 1.209 84 I CA 1.230 62.556 61.300 0.045 0.000 1.431 84 I CB 0.646 38.668 38.000 0.037 0.000 1.351 84 I HN 0.796 nan 8.210 nan 0.000 0.585 85 G N 6.215 115.059 108.800 0.072 0.000 2.816 85 G HA2 0.563 4.567 3.960 0.074 0.000 0.288 85 G HA3 0.563 4.567 3.960 0.074 0.000 0.288 85 G C -1.740 173.196 174.900 0.060 0.000 1.334 85 G CA -0.819 44.324 45.100 0.071 0.000 0.978 85 G HN 0.568 nan 8.290 nan 0.000 0.493 86 L N 0.794 122.071 121.223 0.090 0.000 2.257 86 L HA 0.456 4.841 4.340 0.074 0.000 0.290 86 L C 1.009 177.972 176.870 0.156 0.000 1.044 86 L CA -0.401 54.480 54.840 0.069 0.000 0.810 86 L CB 0.963 43.065 42.059 0.071 0.000 1.193 86 L HN 0.524 nan 8.230 nan 0.000 0.425 87 L N 2.578 123.828 121.223 0.046 0.000 2.179 87 L HA 0.183 4.568 4.340 0.074 0.000 0.208 87 L C -0.012 176.989 176.870 0.218 0.000 1.096 87 L CA 0.619 55.515 54.840 0.092 0.000 0.779 87 L CB -0.038 41.987 42.059 -0.057 0.000 0.922 87 L HN 0.642 nan 8.230 nan 0.000 0.443 88 D N -1.949 118.437 120.400 -0.023 0.000 2.685 88 D HA 0.383 5.067 4.640 0.074 0.000 0.236 88 D C -1.671 174.357 176.300 -0.453 0.000 1.233 88 D CA -0.189 53.721 54.000 -0.151 0.000 0.760 88 D CB 2.556 43.495 40.800 0.231 0.000 1.410 88 D HN -0.281 nan 8.370 nan 0.000 0.439 89 V N 3.348 122.915 119.914 -0.578 0.000 2.808 89 V HA 0.914 5.079 4.120 0.074 0.000 0.308 89 V C -1.676 174.392 176.094 -0.044 0.000 1.099 89 V CA -0.476 61.596 62.300 -0.380 0.000 0.920 89 V CB 1.249 32.793 31.823 -0.465 0.000 1.014 89 V HN 0.529 nan 8.190 nan 0.000 0.425 90 F N 2.584 122.564 119.950 0.051 0.000 2.662 90 F HA 0.909 5.481 4.527 0.075 0.000 0.312 90 F C -0.765 175.223 175.800 0.314 0.000 1.113 90 F CA -0.601 57.505 58.000 0.176 0.000 0.951 90 F CB 1.749 40.866 39.000 0.194 0.000 1.344 90 F HN 0.582 nan 8.300 nan 0.000 0.462 91 T N 1.254 116.176 114.554 0.613 0.000 2.912 91 T HA 0.507 4.902 4.350 0.074 0.000 0.299 91 T C -2.319 172.600 174.700 0.365 0.000 1.052 91 T CA -1.881 60.554 62.100 0.558 0.000 0.996 91 T CB 1.925 71.143 68.868 0.583 0.000 1.070 91 T HN 0.533 nan 8.240 nan 0.000 0.465 92 P HA 0.158 nan 4.420 nan 0.000 0.223 92 P C 0.423 177.593 177.300 -0.218 0.000 1.151 92 P CA 0.188 62.986 63.100 -0.502 0.000 0.787 92 P CB -0.271 31.235 31.700 -0.322 0.000 0.788 93 A N 0.916 123.782 122.820 0.076 0.000 2.540 93 A HA 0.008 4.372 4.320 0.074 0.000 0.239 93 A C 1.225 178.876 177.584 0.112 0.000 1.061 93 A CA 0.106 52.221 52.037 0.130 0.000 0.758 93 A CB -0.139 19.046 19.000 0.308 0.000 0.991 93 A HN 0.109 nan 8.150 nan 0.000 0.502 94 R N 0.868 121.407 120.500 0.065 0.000 2.312 94 R HA 0.132 4.517 4.340 0.074 0.000 0.205 94 R C 0.247 176.610 176.300 0.104 0.000 0.904 94 R CA 0.846 56.992 56.100 0.077 0.000 1.052 94 R CB 0.080 30.401 30.300 0.036 0.000 1.014 94 R HN 0.841 nan 8.270 nan 0.000 0.503 95 S N -1.371 114.365 115.700 0.059 0.000 2.625 95 S HA 0.160 4.675 4.470 0.074 0.000 0.271 95 S C 0.289 174.659 174.600 -0.382 0.000 1.161 95 S CA -0.927 57.242 58.200 -0.052 0.000 0.820 95 S CB 1.191 64.360 63.200 -0.053 0.000 1.137 95 S HN -0.020 nan 8.310 nan 0.000 0.470 96 L N 1.326 122.138 121.223 -0.684 0.000 2.079 96 L HA 0.049 4.434 4.340 0.074 0.000 0.210 96 L C 2.113 178.793 176.870 -0.316 0.000 1.081 96 L CA 2.172 56.517 54.840 -0.824 0.000 0.752 96 L CB -1.275 40.443 42.059 -0.570 0.000 0.896 96 L HN 0.886 nan 8.230 nan 0.000 0.433 97 E N -0.277 119.809 120.200 -0.191 0.000 2.150 97 E HA -0.177 4.218 4.350 0.074 0.000 0.193 97 E C 1.847 178.412 176.600 -0.057 0.000 0.985 97 E CA 1.428 57.768 56.400 -0.101 0.000 0.814 97 E CB -0.117 29.540 29.700 -0.072 0.000 0.752 97 E HN 0.621 nan 8.360 nan 0.000 0.466 98 E N -0.254 119.924 120.200 -0.037 0.000 2.479 98 E HA 0.002 4.397 4.350 0.074 0.000 0.193 98 E C -0.342 176.312 176.600 0.090 0.000 1.049 98 E CA -0.351 56.059 56.400 0.016 0.000 0.870 98 E CB 0.136 29.850 29.700 0.023 0.000 0.944 98 E HN 0.119 nan 8.360 nan 0.000 0.492 99 F N 2.011 121.891 119.950 -0.117 0.000 2.462 99 F HA 0.137 4.709 4.527 0.074 0.000 0.360 99 F C 0.723 176.529 175.800 0.011 0.000 1.134 99 F CA -0.088 57.883 58.000 -0.048 0.000 1.148 99 F CB 0.163 39.061 39.000 -0.170 0.000 1.147 99 F HN -0.166 nan 8.300 nan 0.000 0.550 100 N N 2.924 121.520 118.700 -0.175 0.000 2.218 100 N HA 0.037 4.821 4.740 0.074 0.000 0.224 100 N C -0.924 174.476 175.510 -0.184 0.000 1.248 100 N CA 0.136 53.088 53.050 -0.162 0.000 0.875 100 N CB 0.626 39.077 38.487 -0.060 0.000 1.165 100 N HN 0.485 nan 8.380 nan 0.000 0.485 101 D N 0.484 120.786 120.400 -0.163 0.000 2.575 101 D HA 0.452 5.137 4.640 0.074 0.000 0.236 101 D C -0.622 175.637 176.300 -0.067 0.000 1.075 101 D CA -0.323 53.564 54.000 -0.189 0.000 0.860 101 D CB 3.354 44.072 40.800 -0.137 0.000 1.475 101 D HN -0.330 nan 8.370 nan 0.000 0.474 102 V N 1.852 121.599 119.914 -0.278 0.000 2.638 102 V HA 0.408 4.572 4.120 0.074 0.000 0.306 102 V C -1.352 174.436 176.094 -0.510 0.000 1.052 102 V CA -0.728 61.477 62.300 -0.158 0.000 0.885 102 V CB 1.582 33.345 31.823 -0.100 0.000 0.999 102 V HN 0.422 nan 8.190 nan 0.000 0.424 103 Y N 4.254 124.245 120.300 -0.516 0.000 2.391 103 Y HA 0.718 5.313 4.550 0.075 0.000 0.341 103 Y C -0.229 175.251 175.900 -0.700 0.000 0.965 103 Y CA -0.784 56.867 58.100 -0.749 0.000 1.067 103 Y CB 1.914 39.588 38.460 -1.311 0.000 1.199 103 Y HN 0.406 nan 8.280 nan 0.000 0.450 104 L N 4.159 125.186 121.223 -0.326 0.000 2.341 104 L HA 0.764 5.149 4.340 0.074 0.000 0.278 104 L C -0.988 175.764 176.870 -0.196 0.000 1.005 104 L CA -1.149 53.535 54.840 -0.260 0.000 0.818 104 L CB 1.706 43.647 42.059 -0.195 0.000 1.259 104 L HN 0.313 nan 8.230 nan 0.000 0.418 105 V N 1.413 121.218 119.914 -0.182 0.000 2.448 105 V HA 0.661 4.826 4.120 0.074 0.000 0.295 105 V C 0.131 176.167 176.094 -0.097 0.000 1.025 105 V CA -0.402 61.819 62.300 -0.132 0.000 0.859 105 V CB 1.846 33.586 31.823 -0.138 0.000 0.988 105 V HN 0.937 nan 8.190 nan 0.000 0.431 106 T N 0.171 114.682 114.554 -0.071 0.000 2.887 106 T HA 0.509 4.904 4.350 0.074 0.000 0.292 106 T C -0.408 174.256 174.700 -0.060 0.000 1.087 106 T CA -0.826 61.236 62.100 -0.062 0.000 1.009 106 T CB 1.378 70.241 68.868 -0.009 0.000 1.203 106 T HN 0.555 nan 8.240 nan 0.000 0.518 107 H N 0.625 119.714 119.070 0.032 0.000 3.034 107 H HA 0.132 4.733 4.556 0.074 0.000 0.324 107 H C -0.096 175.253 175.328 0.034 0.000 1.015 107 H CA -0.275 55.795 56.048 0.036 0.000 1.429 107 H CB 0.575 30.354 29.762 0.028 0.000 1.429 107 H HN 0.408 nan 8.280 nan 0.000 0.585 108 L N 5.316 126.640 121.223 0.169 0.000 2.456 108 L HA 0.039 4.424 4.340 0.074 0.000 0.277 108 L C -0.216 176.718 176.870 0.107 0.000 1.124 108 L CA 0.135 55.045 54.840 0.117 0.000 0.880 108 L CB 0.065 42.191 42.059 0.112 0.000 1.192 108 L HN 0.442 nan 8.230 nan 0.000 0.463 109 M N 4.841 124.488 119.600 0.078 0.000 2.080 109 M HA 0.278 4.802 4.480 0.074 0.000 0.350 109 M C 1.244 177.569 176.300 0.041 0.000 1.173 109 M CA -0.156 55.175 55.300 0.051 0.000 1.052 109 M CB 0.645 33.266 32.600 0.036 0.000 1.577 109 M HN 0.698 nan 8.290 nan 0.000 0.455 110 G N 2.349 111.172 108.800 0.038 0.000 2.623 110 G HA2 0.337 4.342 3.960 0.074 0.000 0.214 110 G HA3 0.337 4.342 3.960 0.074 0.000 0.214 110 G C 0.401 175.316 174.900 0.026 0.000 1.138 110 G CA 0.473 45.594 45.100 0.035 0.000 0.794 110 G HN 0.741 nan 8.290 nan 0.000 0.535 111 A N -0.047 122.786 122.820 0.021 0.000 2.566 111 A HA 0.696 5.061 4.320 0.074 0.000 0.292 111 A C -1.268 176.320 177.584 0.007 0.000 1.112 111 A CA -0.295 51.752 52.037 0.017 0.000 0.707 111 A CB 1.704 20.717 19.000 0.023 0.000 1.302 111 A HN 0.231 nan 8.150 nan 0.000 0.409 112 D N -1.104 119.298 120.400 0.004 0.000 2.781 112 D HA 0.503 5.188 4.640 0.074 0.000 0.295 112 D C -0.280 176.015 176.300 -0.007 0.000 1.143 112 D CA -0.508 53.486 54.000 -0.011 0.000 1.076 112 D CB 0.295 41.084 40.800 -0.020 0.000 1.444 112 D HN 0.135 nan 8.370 nan 0.000 0.567 113 L N -0.203 121.004 121.223 -0.026 0.000 2.592 113 L HA 0.332 4.717 4.340 0.074 0.000 0.227 113 L C 0.407 177.277 176.870 0.000 0.000 1.127 113 L CA 0.187 55.017 54.840 -0.017 0.000 0.884 113 L CB -1.355 40.675 42.059 -0.049 0.000 1.065 113 L HN 0.365 nan 8.230 nan 0.000 0.457 121 K N 1.420 121.842 120.400 0.036 0.000 2.098 121 K HA 0.661 5.025 4.320 0.074 0.000 0.258 121 K C -0.496 176.140 176.600 0.059 0.000 0.973 121 K CA -0.700 55.616 56.287 0.048 0.000 0.898 121 K CB 1.945 34.472 32.500 0.045 0.000 1.057 121 K HN 0.012 nan 8.250 nan 0.000 0.447 122 L N 1.601 122.874 121.223 0.082 0.000 2.399 122 L HA 0.240 4.624 4.340 0.074 0.000 0.265 122 L C 0.877 177.814 176.870 0.111 0.000 1.089 122 L CA -0.992 53.915 54.840 0.112 0.000 0.802 122 L CB 1.474 43.636 42.059 0.172 0.000 1.180 122 L HN 0.894 nan 8.230 nan 0.000 0.454 123 T N -3.378 111.247 114.554 0.118 0.000 2.856 123 T HA -0.022 4.373 4.350 0.074 0.000 0.306 123 T C 0.672 175.462 174.700 0.150 0.000 1.062 123 T CA -0.417 61.750 62.100 0.111 0.000 1.083 123 T CB 1.055 69.978 68.868 0.091 0.000 0.984 123 T HN 0.701 nan 8.240 nan 0.000 0.542 124 D N 0.205 120.684 120.400 0.131 0.000 2.144 124 D HA -0.122 4.563 4.640 0.074 0.000 0.199 124 D C 1.462 177.854 176.300 0.155 0.000 0.984 124 D CA 1.212 55.309 54.000 0.162 0.000 0.834 124 D CB -0.152 40.738 40.800 0.150 0.000 0.955 124 D HN 0.597 nan 8.370 nan 0.000 0.465 125 D N -1.260 119.221 120.400 0.136 0.000 2.144 125 D HA -0.144 4.541 4.640 0.074 0.000 0.200 125 D C 1.688 178.134 176.300 0.244 0.000 0.978 125 D CA 0.896 54.983 54.000 0.144 0.000 0.833 125 D CB -0.289 40.579 40.800 0.114 0.000 0.961 125 D HN 0.368 nan 8.370 nan 0.000 0.470 126 H N 0.056 119.207 119.070 0.135 0.000 2.395 126 H HA 0.026 4.627 4.556 0.075 0.000 0.299 126 H C 2.026 177.462 175.328 0.180 0.000 1.070 126 H CA 0.683 56.833 56.048 0.171 0.000 1.356 126 H CB -0.129 29.710 29.762 0.128 0.000 1.401 126 H HN -0.115 nan 8.280 nan 0.000 0.524 127 V N 0.573 120.602 119.914 0.192 0.000 2.287 127 V HA -0.308 3.857 4.120 0.074 0.000 0.248 127 V C 2.262 178.473 176.094 0.194 0.000 1.053 127 V CA 2.098 64.495 62.300 0.163 0.000 1.027 127 V CB -0.526 31.424 31.823 0.212 0.000 0.646 127 V HN 0.502 nan 8.190 nan 0.000 0.447 128 Q N -1.139 118.751 119.800 0.150 0.000 2.077 128 Q HA -0.270 4.115 4.340 0.074 0.000 0.206 128 Q C 2.186 178.351 176.000 0.274 0.000 0.989 128 Q CA 2.362 58.227 55.803 0.104 0.000 0.853 128 Q CB -0.341 28.364 28.738 -0.056 0.000 0.907 128 Q HN 0.639 nan 8.270 nan 0.000 0.418 129 F N 0.874 120.763 119.950 -0.100 0.000 2.146 129 F HA -0.119 4.453 4.527 0.076 0.000 0.298 129 F C 1.733 177.356 175.800 -0.295 0.000 1.096 129 F CA 1.148 58.870 58.000 -0.464 0.000 1.275 129 F CB -0.246 38.490 39.000 -0.439 0.000 1.008 129 F HN -0.031 nan 8.300 nan 0.000 0.480 130 L N -0.395 120.629 121.223 -0.331 0.000 2.027 130 L HA -0.224 4.160 4.340 0.074 0.000 0.206 130 L C 2.437 179.164 176.870 -0.238 0.000 1.074 130 L CA 0.723 55.332 54.840 -0.385 0.000 0.745 130 L CB -0.706 41.185 42.059 -0.280 0.000 0.898 130 L HN 0.077 nan 8.230 nan 0.000 0.433 131 I N -0.881 119.660 120.570 -0.047 0.000 2.315 131 I HA -0.301 3.914 4.170 0.074 0.000 0.248 131 I C 2.513 178.507 176.117 -0.205 0.000 1.117 131 I CA 1.468 62.768 61.300 -0.000 0.000 1.404 131 I CB -1.225 36.935 38.000 0.266 0.000 1.071 131 I HN 0.262 nan 8.210 nan 0.000 0.419 132 Y N 2.339 122.411 120.300 -0.381 0.000 2.114 132 Y HA -0.305 4.290 4.550 0.075 0.000 0.282 132 Y C 2.713 178.342 175.900 -0.453 0.000 1.165 132 Y CA 2.030 59.722 58.100 -0.680 0.000 1.148 132 Y CB -0.352 37.855 38.460 -0.423 0.000 0.972 132 Y HN 0.243 nan 8.280 nan 0.000 0.504 133 Q N -0.173 119.348 119.800 -0.464 0.000 2.119 133 Q HA -0.135 4.250 4.340 0.074 0.000 0.201 133 Q C 2.355 178.116 176.000 -0.399 0.000 0.972 133 Q CA 1.873 57.396 55.803 -0.467 0.000 0.847 133 Q CB -0.155 28.303 28.738 -0.467 0.000 0.903 133 Q HN 0.570 nan 8.270 nan 0.000 0.433 134 I N 0.671 121.034 120.570 -0.346 0.000 2.163 134 I HA -0.317 3.898 4.170 0.074 0.000 0.243 134 I C 2.147 178.074 176.117 -0.316 0.000 1.085 134 I CA 1.244 62.373 61.300 -0.284 0.000 1.347 134 I CB -0.287 37.578 38.000 -0.224 0.000 1.044 134 I HN 0.196 nan 8.210 nan 0.000 0.408 135 L N 0.136 121.136 121.223 -0.371 0.000 2.131 135 L HA -0.193 4.191 4.340 0.074 0.000 0.210 135 L C 2.755 179.395 176.870 -0.383 0.000 1.092 135 L CA 1.157 55.781 54.840 -0.361 0.000 0.759 135 L CB -0.542 41.280 42.059 -0.395 0.000 0.903 135 L HN 0.223 nan 8.230 nan 0.000 0.435 136 R N 0.257 120.457 120.500 -0.500 0.000 2.066 136 R HA -0.126 4.259 4.340 0.074 0.000 0.232 136 R C 2.287 178.410 176.300 -0.296 0.000 1.131 136 R CA 1.470 57.343 56.100 -0.379 0.000 0.955 136 R CB -0.481 29.527 30.300 -0.486 0.000 0.851 136 R HN 0.351 nan 8.270 nan 0.000 0.432 137 G N 0.929 109.526 108.800 -0.338 0.000 2.418 137 G HA2 -0.223 3.782 3.960 0.074 0.000 0.217 137 G HA3 -0.223 3.782 3.960 0.074 0.000 0.217 137 G C 1.457 176.137 174.900 -0.367 0.000 1.158 137 G CA 0.490 45.305 45.100 -0.475 0.000 0.771 137 G HN 0.237 nan 8.290 nan 0.000 0.545 138 L N 0.058 121.079 121.223 -0.337 0.000 2.093 138 L HA -0.009 4.376 4.340 0.074 0.000 0.208 138 L C 2.841 179.452 176.870 -0.432 0.000 1.085 138 L CA 1.292 55.869 54.840 -0.438 0.000 0.755 138 L CB -0.286 41.494 42.059 -0.466 0.000 0.904 138 L HN 0.268 nan 8.230 nan 0.000 0.435 139 K N -0.200 120.047 120.400 -0.255 0.000 2.044 139 K HA -0.295 4.069 4.320 0.074 0.000 0.210 139 K C 2.252 178.821 176.600 -0.052 0.000 1.049 139 K CA 2.035 58.258 56.287 -0.106 0.000 0.927 139 K CB -0.354 32.116 32.500 -0.050 0.000 0.713 139 K HN 0.194 nan 8.250 nan 0.000 0.443 140 Y N 1.304 121.461 120.300 -0.239 0.000 2.114 140 Y HA -0.192 4.402 4.550 0.074 0.000 0.284 140 Y C 1.922 177.756 175.900 -0.110 0.000 1.143 140 Y CA 1.870 59.855 58.100 -0.191 0.000 1.135 140 Y CB -0.183 38.004 38.460 -0.455 0.000 0.980 140 Y HN 0.015 nan 8.280 nan 0.000 0.499 141 I N -0.211 120.337 120.570 -0.038 0.000 2.127 141 I HA -0.414 3.800 4.170 0.074 0.000 0.241 141 I C 2.307 178.439 176.117 0.025 0.000 1.075 141 I CA 2.085 63.367 61.300 -0.030 0.000 1.334 141 I CB -0.723 37.275 38.000 -0.003 0.000 1.040 141 I HN 0.378 nan 8.210 nan 0.000 0.405 142 H N -0.050 118.988 119.070 -0.052 0.000 2.387 142 H HA -0.137 4.463 4.556 0.074 0.000 0.299 142 H C 2.510 177.809 175.328 -0.049 0.000 1.090 142 H CA 1.259 57.287 56.048 -0.034 0.000 1.332 142 H CB 0.022 29.776 29.762 -0.013 0.000 1.386 142 H HN 0.409 nan 8.280 nan 0.000 0.516 143 S N 0.639 116.364 115.700 0.042 0.000 2.474 143 S HA -0.036 4.479 4.470 0.074 0.000 0.235 143 S C 2.073 176.648 174.600 -0.041 0.000 0.997 143 S CA 0.586 58.779 58.200 -0.012 0.000 0.949 143 S CB 0.002 63.175 63.200 -0.046 0.000 0.766 143 S HN 0.413 nan 8.310 nan 0.000 0.517 144 A N 0.879 123.652 122.820 -0.078 0.000 2.238 144 A HA 0.278 4.642 4.320 0.074 0.000 0.208 144 A C 0.873 178.466 177.584 0.016 0.000 1.177 144 A CA 0.600 52.616 52.037 -0.034 0.000 0.804 144 A CB -0.751 18.203 19.000 -0.076 0.000 0.823 144 A HN 0.529 nan 8.150 nan 0.000 0.482 145 D N -1.586 118.828 120.400 0.023 0.000 2.800 145 D HA -0.145 4.540 4.640 0.074 0.000 0.232 145 D C -0.467 175.858 176.300 0.042 0.000 1.137 145 D CA 0.779 54.798 54.000 0.031 0.000 0.718 145 D CB -1.718 39.103 40.800 0.034 0.000 1.084 145 D HN 0.504 nan 8.370 nan 0.000 0.432 146 I N 0.633 121.228 120.570 0.042 0.000 2.441 146 I HA 0.428 4.642 4.170 0.074 0.000 0.295 146 I C 0.640 176.820 176.117 0.105 0.000 0.994 146 I CA -1.005 60.317 61.300 0.037 0.000 1.144 146 I CB 1.590 39.567 38.000 -0.039 0.000 1.314 146 I HN -0.057 nan 8.210 nan 0.000 0.445 147 I N 4.907 125.524 120.570 0.078 0.000 2.377 147 I HA 0.197 4.412 4.170 0.074 0.000 0.293 147 I C 1.099 177.288 176.117 0.120 0.000 0.987 147 I CA -0.546 60.825 61.300 0.119 0.000 1.185 147 I CB 1.574 39.611 38.000 0.062 0.000 1.341 147 I HN 0.684 nan 8.210 nan 0.000 0.455 148 H N 6.478 125.603 119.070 0.092 0.000 2.276 148 H HA 0.005 4.604 4.556 0.072 0.000 0.301 148 H C 1.414 176.751 175.328 0.015 0.000 1.073 148 H CA 2.047 58.116 56.048 0.034 0.000 1.311 148 H CB 0.415 30.189 29.762 0.021 0.000 1.379 148 H HN 0.669 nan 8.280 nan 0.000 0.494 149 R N -0.590 120.067 120.500 0.262 0.000 3.653 149 R HA -0.173 4.212 4.340 0.074 0.000 0.485 149 R C -0.709 175.688 176.300 0.161 0.000 0.840 149 R CA 1.224 57.396 56.100 0.120 0.000 1.409 149 R CB -1.249 29.060 30.300 0.014 0.000 2.089 149 R HN 0.413 nan 8.270 nan 0.000 0.482 150 D N 0.218 120.846 120.400 0.380 0.000 2.992 150 D HA 0.244 4.929 4.640 0.074 0.000 0.372 150 D C -0.620 175.756 176.300 0.126 0.000 1.374 150 D CA -0.205 53.935 54.000 0.234 0.000 0.769 150 D CB 0.339 41.242 40.800 0.172 0.000 1.215 150 D HN 0.151 nan 8.370 nan 0.000 0.473 151 L N 1.798 122.972 121.223 -0.080 0.000 2.410 151 L HA 0.318 4.703 4.340 0.074 0.000 0.273 151 L C 0.524 177.291 176.870 -0.172 0.000 1.152 151 L CA 0.407 55.068 54.840 -0.298 0.000 0.855 151 L CB 0.472 42.353 42.059 -0.297 0.000 1.129 151 L HN 0.145 nan 8.230 nan 0.000 0.463 152 K N 2.008 122.235 120.400 -0.288 0.000 2.625 152 K HA 0.372 4.737 4.320 0.074 0.000 0.284 152 K C -2.830 173.510 176.600 -0.434 0.000 0.984 152 K CA -1.518 54.449 56.287 -0.535 0.000 0.865 152 K CB 1.257 33.535 32.500 -0.371 0.000 1.468 152 K HN -0.070 nan 8.250 nan 0.000 0.407 153 P HA -0.246 nan 4.420 nan 0.000 0.216 153 P C 1.234 178.443 177.300 -0.150 0.000 1.150 153 P CA 2.002 64.951 63.100 -0.252 0.000 0.843 153 P CB 0.072 31.667 31.700 -0.175 0.000 0.787 154 S N -2.085 113.536 115.700 -0.131 0.000 2.481 154 S HA -0.045 4.470 4.470 0.074 0.000 0.231 154 S C 1.536 176.098 174.600 -0.063 0.000 0.996 154 S CA 0.795 58.952 58.200 -0.071 0.000 0.942 154 S CB -0.969 62.202 63.200 -0.048 0.000 0.768 154 S HN 0.059 nan 8.310 nan 0.000 0.520 155 N N 1.203 119.849 118.700 -0.089 0.000 2.313 155 N HA 0.340 5.124 4.740 0.074 0.000 0.207 155 N C -0.872 174.584 175.510 -0.088 0.000 1.141 155 N CA 0.155 53.168 53.050 -0.062 0.000 0.830 155 N CB 0.180 38.641 38.487 -0.044 0.000 1.008 155 N HN 0.489 nan 8.380 nan 0.000 0.481 156 L N 0.716 121.880 121.223 -0.099 0.000 2.388 156 L HA 0.554 4.938 4.340 0.074 0.000 0.267 156 L C -0.268 176.558 176.870 -0.074 0.000 0.995 156 L CA -0.750 54.027 54.840 -0.105 0.000 0.864 156 L CB 1.566 43.543 42.059 -0.136 0.000 1.216 156 L HN -0.132 nan 8.230 nan 0.000 0.430 157 A N 3.367 126.152 122.820 -0.059 0.000 2.310 157 A HA 0.830 5.195 4.320 0.074 0.000 0.299 157 A C -0.184 177.370 177.584 -0.050 0.000 1.147 157 A CA -0.463 51.550 52.037 -0.039 0.000 0.818 157 A CB 1.274 20.263 19.000 -0.019 0.000 1.096 157 A HN 0.505 nan 8.150 nan 0.000 0.495 158 V N 0.531 120.426 119.914 -0.031 0.000 2.962 158 V HA 0.754 4.919 4.120 0.074 0.000 0.313 158 V C -0.457 175.635 176.094 -0.003 0.000 1.099 158 V CA -1.007 61.276 62.300 -0.028 0.000 0.971 158 V CB 1.728 33.543 31.823 -0.014 0.000 1.028 158 V HN 1.071 nan 8.190 nan 0.000 0.430 159 N N 0.740 119.441 118.700 0.000 0.000 2.643 159 N HA 0.347 5.131 4.740 0.074 0.000 0.305 159 N C 0.520 176.054 175.510 0.040 0.000 1.283 159 N CA -0.300 52.758 53.050 0.014 0.000 0.946 159 N CB 0.966 39.448 38.487 -0.007 0.000 1.149 159 N HN 0.816 nan 8.380 nan 0.000 0.600 160 E N -1.599 118.624 120.200 0.040 0.000 2.478 160 E HA -0.028 4.367 4.350 0.074 0.000 0.198 160 E C -0.278 176.360 176.600 0.063 0.000 1.046 160 E CA 0.687 57.116 56.400 0.048 0.000 0.870 160 E CB -0.093 29.628 29.700 0.036 0.000 0.818 160 E HN 0.463 nan 8.360 nan 0.000 0.527 161 D N -0.962 119.483 120.400 0.074 0.000 2.368 161 D HA 0.062 4.747 4.640 0.074 0.000 0.218 161 D C 0.021 176.439 176.300 0.196 0.000 1.112 161 D CA 0.172 54.236 54.000 0.107 0.000 0.834 161 D CB 0.202 41.052 40.800 0.084 0.000 0.953 161 D HN 0.178 nan 8.370 nan 0.000 0.505 162 C N 1.284 120.692 119.300 0.179 0.000 4.417 162 C HA -0.171 4.334 4.460 0.074 0.000 0.284 162 C C 0.570 175.614 174.990 0.090 0.000 1.379 162 C CA -0.209 58.943 59.018 0.223 0.000 1.918 162 C CB -2.678 25.354 27.740 0.486 0.000 1.280 162 C HN 0.367 nan 8.230 nan 0.000 0.783 163 E N -0.044 120.184 120.200 0.047 0.000 2.289 163 E HA 0.545 4.940 4.350 0.074 0.000 0.278 163 E C -0.061 176.464 176.600 -0.125 0.000 1.032 163 E CA -0.142 56.219 56.400 -0.065 0.000 0.854 163 E CB 1.046 30.737 29.700 -0.015 0.000 1.046 163 E HN 0.569 nan 8.360 nan 0.000 0.409 164 L N 2.910 124.011 121.223 -0.203 0.000 2.334 164 L HA 0.479 4.864 4.340 0.074 0.000 0.276 164 L C -1.113 175.671 176.870 -0.144 0.000 1.014 164 L CA -0.551 54.178 54.840 -0.185 0.000 0.815 164 L CB 0.898 42.799 42.059 -0.264 0.000 1.268 164 L HN 0.407 nan 8.230 nan 0.000 0.428 165 K N 5.548 125.884 120.400 -0.106 0.000 2.427 165 K HA 0.506 4.871 4.320 0.074 0.000 0.252 165 K C -1.207 175.349 176.600 -0.074 0.000 0.931 165 K CA -0.670 55.571 56.287 -0.076 0.000 0.793 165 K CB 2.550 35.026 32.500 -0.040 0.000 1.211 165 K HN 0.518 nan 8.250 nan 0.000 0.426 166 I N 4.146 124.672 120.570 -0.072 0.000 2.441 166 I HA 0.160 4.375 4.170 0.074 0.000 0.287 166 I C -0.102 176.018 176.117 0.005 0.000 1.049 166 I CA -0.362 60.900 61.300 -0.064 0.000 1.381 166 I CB 0.388 38.339 38.000 -0.081 0.000 1.409 166 I HN 0.288 nan 8.210 nan 0.000 0.523 167 L N 5.095 126.336 121.223 0.030 0.000 2.334 167 L HA 0.483 4.867 4.340 0.074 0.000 0.272 167 L C -0.081 176.874 176.870 0.142 0.000 1.020 167 L CA -0.832 54.042 54.840 0.056 0.000 0.812 167 L CB 1.224 43.297 42.059 0.024 0.000 1.264 167 L HN 0.599 nan 8.230 nan 0.000 0.439 185 T N 1.361 115.826 114.554 -0.149 0.000 2.913 185 T HA 0.301 4.695 4.350 0.074 0.000 0.297 185 T C 1.381 176.005 174.700 -0.126 0.000 1.029 185 T CA 0.155 62.080 62.100 -0.292 0.000 1.104 185 T CB 0.464 69.017 68.868 -0.525 0.000 0.964 185 T HN 0.575 nan 8.240 nan 0.000 0.532 186 R N 1.549 121.946 120.500 -0.172 0.000 2.362 186 R HA 0.116 4.500 4.340 0.074 0.000 0.227 186 R C 1.166 177.537 176.300 0.119 0.000 0.905 186 R CA -0.146 55.950 56.100 -0.007 0.000 1.067 186 R CB 0.303 30.586 30.300 -0.028 0.000 1.078 186 R HN 0.631 nan 8.270 nan 0.000 0.516 187 W N -0.348 120.909 121.300 -0.070 0.000 2.465 187 W HA -0.070 4.629 4.660 0.065 0.000 0.268 187 W C 0.622 176.884 176.519 -0.429 0.000 1.242 187 W CA 0.642 57.805 57.345 -0.303 0.000 1.248 187 W CB -0.344 28.787 29.460 -0.549 0.000 1.118 187 W HN 0.157 nan 8.180 nan 0.000 0.587 188 Y N -0.824 119.696 120.300 0.367 0.000 2.531 188 Y HA 0.284 4.879 4.550 0.075 0.000 0.249 188 Y C 1.080 177.188 175.900 0.347 0.000 1.168 188 Y CA -0.534 57.763 58.100 0.327 0.000 1.226 188 Y CB -0.253 38.329 38.460 0.203 0.000 1.177 188 Y HN -0.402 nan 8.280 nan 0.000 0.527 189 R N 1.414 122.107 120.500 0.322 0.000 2.357 189 R HA 0.552 4.936 4.340 0.074 0.000 0.296 189 R C 0.245 176.519 176.300 -0.043 0.000 1.052 189 R CA -0.391 55.798 56.100 0.147 0.000 0.988 189 R CB 0.946 31.266 30.300 0.033 0.000 1.025 189 R HN 0.172 nan 8.270 nan 0.000 0.469 190 A N 5.085 127.762 122.820 -0.239 0.000 2.483 190 A HA 0.142 4.507 4.320 0.074 0.000 0.238 190 A C -1.355 175.836 177.584 -0.656 0.000 1.070 190 A CA -1.125 50.429 52.037 -0.806 0.000 0.770 190 A CB 0.033 18.759 19.000 -0.456 0.000 1.008 190 A HN 0.528 nan 8.150 nan 0.000 0.497 191 P HA -0.195 nan 4.420 nan 0.000 0.218 191 P C 1.099 178.276 177.300 -0.206 0.000 1.149 191 P CA 1.553 64.368 63.100 -0.474 0.000 0.817 191 P CB 0.039 31.426 31.700 -0.521 0.000 0.785 192 E N 0.533 120.601 120.200 -0.219 0.000 2.150 192 E HA -0.130 4.264 4.350 0.074 0.000 0.193 192 E C 2.085 178.856 176.600 0.284 0.000 0.985 192 E CA 0.960 57.391 56.400 0.052 0.000 0.814 192 E CB -1.167 28.374 29.700 -0.265 0.000 0.752 192 E HN 0.301 nan 8.360 nan 0.000 0.466 193 I N 0.733 121.299 120.570 -0.007 0.000 2.286 193 I HA -0.199 4.016 4.170 0.074 0.000 0.245 193 I C 2.553 178.722 176.117 0.086 0.000 1.104 193 I CA 0.836 62.091 61.300 -0.075 0.000 1.397 193 I CB -0.318 37.466 38.000 -0.360 0.000 1.072 193 I HN 0.024 nan 8.210 nan 0.000 0.417 194 M N 0.197 119.811 119.600 0.023 0.000 2.346 194 M HA -0.141 4.383 4.480 0.074 0.000 0.263 194 M C 1.923 178.375 176.300 0.252 0.000 1.064 194 M CA 1.633 56.982 55.300 0.082 0.000 1.083 194 M CB -0.838 31.683 32.600 -0.132 0.000 1.399 194 M HN 0.281 nan 8.290 nan 0.000 0.435 195 L N -0.748 120.602 121.223 0.213 0.000 2.667 195 L HA 0.147 4.532 4.340 0.074 0.000 0.232 195 L C 0.499 177.477 176.870 0.180 0.000 1.138 195 L CA -0.260 54.700 54.840 0.199 0.000 0.921 195 L CB -0.216 41.986 42.059 0.240 0.000 1.180 195 L HN 0.307 nan 8.230 nan 0.000 0.487 196 N N -0.068 118.773 118.700 0.234 0.000 2.727 196 N HA -0.271 4.513 4.740 0.074 0.000 0.249 196 N C 0.906 176.513 175.510 0.162 0.000 1.048 196 N CA 0.410 53.583 53.050 0.204 0.000 0.714 196 N CB -0.850 37.681 38.487 0.073 0.000 0.959 196 N HN 0.531 nan 8.380 nan 0.000 0.544 197 W N 0.571 121.912 121.300 0.068 0.000 2.358 197 W HA -0.160 4.524 4.660 0.039 0.000 0.303 197 W C 1.128 177.439 176.519 -0.347 0.000 1.208 197 W CA 1.969 59.271 57.345 -0.071 0.000 1.274 197 W CB -0.105 29.375 29.460 0.033 0.000 1.138 197 W HN 0.297 nan 8.180 nan 0.000 0.515 198 M N -1.944 117.351 119.600 -0.508 0.000 7.319 198 M HA -0.340 4.185 4.480 0.074 0.000 0.207 198 M C 0.376 176.264 176.300 -0.686 0.000 0.480 198 M CA 1.888 56.623 55.300 -0.942 0.000 1.311 198 M CB -2.412 29.845 32.600 -0.571 0.000 0.421 198 M HN 0.491 nan 8.290 nan 0.000 0.243 199 H N -2.309 116.573 119.070 -0.314 0.000 2.636 199 H HA -0.186 4.415 4.556 0.076 0.000 0.312 199 H C -0.659 174.590 175.328 -0.131 0.000 1.106 199 H CA 0.936 56.907 56.048 -0.129 0.000 1.139 199 H CB -1.846 27.929 29.762 0.022 0.000 1.423 199 H HN 0.393 nan 8.280 nan 0.000 0.407 200 Y N 1.381 121.738 120.300 0.096 0.000 2.511 200 Y HA -0.041 4.538 4.550 0.047 0.000 0.332 200 Y C 1.492 177.387 175.900 -0.009 0.000 1.177 200 Y CA -0.129 57.980 58.100 0.014 0.000 1.422 200 Y CB 0.374 38.837 38.460 0.006 0.000 1.271 200 Y HN 0.419 nan 8.280 nan 0.000 0.550 201 N N 2.950 121.725 118.700 0.124 0.000 2.482 201 N HA 0.018 4.803 4.740 0.074 0.000 0.279 201 N C 0.561 176.058 175.510 -0.022 0.000 1.182 201 N CA -0.583 52.482 53.050 0.025 0.000 0.969 201 N CB 1.244 39.726 38.487 -0.009 0.000 1.201 201 N HN 0.863 nan 8.380 nan 0.000 0.523 202 Q N -0.193 119.526 119.800 -0.135 0.000 2.291 202 Q HA -0.129 4.256 4.340 0.074 0.000 0.206 202 Q C 0.966 176.864 176.000 -0.171 0.000 0.976 202 Q CA 1.900 57.496 55.803 -0.346 0.000 0.875 202 Q CB -0.762 27.460 28.738 -0.861 0.000 0.927 202 Q HN 0.804 nan 8.270 nan 0.000 0.450 203 T N -1.188 113.342 114.554 -0.040 0.000 3.163 203 T HA 0.026 4.421 4.350 0.074 0.000 0.260 203 T C 1.814 176.580 174.700 0.111 0.000 1.156 203 T CA 0.593 62.735 62.100 0.070 0.000 1.072 203 T CB -0.377 68.535 68.868 0.073 0.000 0.937 203 T HN 0.342 nan 8.240 nan 0.000 0.528 204 V N -0.026 119.925 119.914 0.062 0.000 2.469 204 V HA -0.172 3.992 4.120 0.074 0.000 0.251 204 V C 2.030 178.220 176.094 0.160 0.000 1.064 204 V CA 1.967 64.304 62.300 0.061 0.000 1.066 204 V CB -0.742 31.040 31.823 -0.068 0.000 0.667 204 V HN 0.277 nan 8.190 nan 0.000 0.461 205 D N 0.354 120.858 120.400 0.174 0.000 2.183 205 D HA 0.007 4.692 4.640 0.074 0.000 0.203 205 D C 2.192 178.598 176.300 0.176 0.000 0.969 205 D CA 1.160 55.275 54.000 0.191 0.000 0.842 205 D CB -0.045 40.921 40.800 0.276 0.000 0.957 205 D HN 0.425 nan 8.370 nan 0.000 0.484 206 I N 0.418 121.108 120.570 0.200 0.000 2.315 206 I HA -0.201 4.014 4.170 0.074 0.000 0.248 206 I C 2.352 178.573 176.117 0.174 0.000 1.117 206 I CA 0.623 62.015 61.300 0.155 0.000 1.404 206 I CB -0.903 37.185 38.000 0.146 0.000 1.071 206 I HN 0.268 nan 8.210 nan 0.000 0.419 207 W N 2.258 123.601 121.300 0.071 0.000 2.335 207 W HA -0.258 4.465 4.660 0.105 0.000 0.311 207 W C 2.535 179.130 176.519 0.128 0.000 1.213 207 W CA 2.011 59.414 57.345 0.096 0.000 1.274 207 W CB -0.314 29.189 29.460 0.072 0.000 1.148 207 W HN 0.104 nan 8.180 nan 0.000 0.498 208 S N 0.795 116.704 115.700 0.347 0.000 2.370 208 S HA -0.200 4.315 4.470 0.074 0.000 0.226 208 S C 1.834 176.504 174.600 0.117 0.000 1.033 208 S CA 1.763 60.126 58.200 0.272 0.000 1.011 208 S CB -0.844 62.486 63.200 0.218 0.000 0.852 208 S HN 0.148 nan 8.310 nan 0.000 0.457 209 V N 1.808 121.751 119.914 0.049 0.000 2.343 209 V HA -0.158 4.006 4.120 0.074 0.000 0.247 209 V C 2.651 178.727 176.094 -0.029 0.000 1.051 209 V CA 1.926 64.222 62.300 -0.007 0.000 1.036 209 V CB -1.579 30.233 31.823 -0.019 0.000 0.654 209 V HN 0.592 nan 8.190 nan 0.000 0.451 210 G N -1.083 107.671 108.800 -0.077 0.000 2.418 210 G HA2 -0.272 3.732 3.960 0.074 0.000 0.217 210 G HA3 -0.272 3.732 3.960 0.074 0.000 0.217 210 G C 1.733 176.538 174.900 -0.158 0.000 1.158 210 G CA 1.348 46.356 45.100 -0.154 0.000 0.771 210 G HN 0.542 nan 8.290 nan 0.000 0.545 211 C N 0.256 119.477 119.300 -0.132 0.000 2.429 211 C HA 0.052 4.557 4.460 0.074 0.000 0.277 211 C C 2.837 177.896 174.990 0.115 0.000 1.262 211 C CA 0.455 59.456 59.018 -0.027 0.000 1.733 211 C CB -0.973 26.855 27.740 0.147 0.000 2.010 211 C HN 0.470 nan 8.230 nan 0.000 0.483 212 I N 0.359 121.020 120.570 0.152 0.000 2.202 212 I HA -0.258 3.957 4.170 0.074 0.000 0.242 212 I C 2.661 178.798 176.117 0.033 0.000 1.091 212 I CA 1.640 63.005 61.300 0.107 0.000 1.368 212 I CB -0.459 37.534 38.000 -0.011 0.000 1.058 212 I HN 0.351 nan 8.210 nan 0.000 0.410 213 M N 0.853 120.444 119.600 -0.015 0.000 2.080 213 M HA -0.255 4.270 4.480 0.074 0.000 0.260 213 M C 2.431 178.681 176.300 -0.085 0.000 1.068 213 M CA 2.309 57.584 55.300 -0.042 0.000 1.109 213 M CB -0.164 32.394 32.600 -0.071 0.000 1.342 213 M HN 0.267 nan 8.290 nan 0.000 0.405 214 A N 0.049 122.794 122.820 -0.126 0.000 1.892 214 A HA -0.280 4.085 4.320 0.074 0.000 0.218 214 A C 1.971 179.578 177.584 0.037 0.000 1.188 214 A CA 2.245 54.230 52.037 -0.086 0.000 0.631 214 A CB -1.050 17.951 19.000 0.003 0.000 0.822 214 A HN 0.749 nan 8.150 nan 0.000 0.447 215 E N -0.280 119.936 120.200 0.028 0.000 2.106 215 E HA -0.121 4.273 4.350 0.074 0.000 0.192 215 E C 1.907 178.539 176.600 0.053 0.000 0.984 215 E CA 0.883 57.311 56.400 0.046 0.000 0.806 215 E CB -0.195 29.567 29.700 0.103 0.000 0.750 215 E HN 0.650 nan 8.360 nan 0.000 0.458 216 L N 0.409 121.661 121.223 0.049 0.000 2.093 216 L HA -0.168 4.217 4.340 0.074 0.000 0.208 216 L C 2.445 179.351 176.870 0.061 0.000 1.085 216 L CA 0.718 55.592 54.840 0.057 0.000 0.755 216 L CB -0.290 41.803 42.059 0.056 0.000 0.904 216 L HN 0.245 nan 8.230 nan 0.000 0.435 217 L N -0.645 120.605 121.223 0.045 0.000 2.109 217 L HA -0.116 4.269 4.340 0.074 0.000 0.207 217 L C 2.577 179.492 176.870 0.075 0.000 1.086 217 L CA 1.700 56.572 54.840 0.053 0.000 0.760 217 L CB -0.496 41.563 42.059 -0.000 0.000 0.910 217 L HN 0.417 nan 8.230 nan 0.000 0.437 218 T N -5.060 109.542 114.554 0.080 0.000 3.014 218 T HA 0.224 4.618 4.350 0.074 0.000 0.250 218 T C 1.504 176.218 174.700 0.023 0.000 1.060 218 T CA 0.460 62.595 62.100 0.058 0.000 1.040 218 T CB 0.656 69.552 68.868 0.047 0.000 0.971 218 T HN 0.358 nan 8.240 nan 0.000 0.497 219 G N 1.887 110.704 108.800 0.029 0.000 2.155 219 G HA2 -0.266 3.739 3.960 0.074 0.000 0.257 219 G HA3 -0.266 3.739 3.960 0.074 0.000 0.257 219 G C 0.012 174.911 174.900 -0.001 0.000 0.983 219 G CA 0.171 45.284 45.100 0.021 0.000 0.676 219 G HN 0.747 nan 8.290 nan 0.000 0.528 220 R N -0.191 120.293 120.500 -0.026 0.000 2.628 220 R HA 0.525 4.910 4.340 0.074 0.000 0.288 220 R C -0.182 176.048 176.300 -0.116 0.000 0.980 220 R CA -0.625 55.428 56.100 -0.079 0.000 0.891 220 R CB 1.256 31.489 30.300 -0.112 0.000 1.188 220 R HN 0.111 nan 8.270 nan 0.000 0.450 221 T N 3.283 117.732 114.554 -0.176 0.000 2.908 221 T HA -0.050 4.345 4.350 0.074 0.000 0.301 221 T C 1.309 175.794 174.700 -0.359 0.000 1.019 221 T CA -0.060 61.873 62.100 -0.278 0.000 1.152 221 T CB 0.445 68.971 68.868 -0.570 0.000 0.966 221 T HN 0.346 nan 8.240 nan 0.000 0.540 222 L N 2.996 123.982 121.223 -0.395 0.000 2.027 222 L HA 0.189 4.574 4.340 0.074 0.000 0.206 222 L C 0.362 176.795 176.870 -0.728 0.000 1.074 222 L CA 1.795 56.255 54.840 -0.634 0.000 0.745 222 L CB -0.206 41.345 42.059 -0.845 0.000 0.898 222 L HN 0.636 nan 8.230 nan 0.000 0.433 223 F N 1.034 120.813 119.950 -0.285 0.000 2.531 223 F HA 0.393 4.974 4.527 0.091 0.000 0.333 223 F C -2.098 173.416 175.800 -0.477 0.000 1.292 223 F CA -2.710 55.136 58.000 -0.257 0.000 1.184 223 F CB 0.220 39.170 39.000 -0.084 0.000 1.426 223 F HN 0.029 nan 8.300 nan 0.000 0.559 224 P HA 0.146 nan 4.420 nan 0.000 0.225 224 P C 0.595 177.682 177.300 -0.354 0.000 1.813 224 P CA 0.219 62.678 63.100 -1.069 0.000 1.013 224 P CB 0.367 31.517 31.700 -0.916 0.000 1.961 225 G N 1.443 110.233 108.800 -0.018 0.000 2.491 225 G HA2 0.204 4.208 3.960 0.074 0.000 0.242 225 G HA3 0.204 4.208 3.960 0.074 0.000 0.242 225 G C 1.182 176.252 174.900 0.283 0.000 1.266 225 G CA -0.110 45.083 45.100 0.155 0.000 0.844 225 G HN 0.345 nan 8.290 nan 0.000 0.571 226 T N -1.735 112.919 114.554 0.166 0.000 3.035 226 T HA 0.123 4.518 4.350 0.074 0.000 0.259 226 T C 0.561 175.340 174.700 0.132 0.000 1.078 226 T CA 1.108 63.303 62.100 0.159 0.000 1.132 226 T CB -0.031 68.896 68.868 0.098 0.000 0.900 226 T HN 0.672 nan 8.240 nan 0.000 0.480 227 D N -1.356 119.111 120.400 0.112 0.000 2.759 227 D HA 0.174 4.859 4.640 0.074 0.000 0.321 227 D C 0.716 177.077 176.300 0.101 0.000 1.267 227 D CA -0.828 53.234 54.000 0.103 0.000 0.933 227 D CB 0.119 40.972 40.800 0.088 0.000 1.431 227 D HN -0.086 nan 8.370 nan 0.000 0.504 228 H N -0.425 118.665 119.070 0.033 0.000 2.289 228 H HA -0.071 4.469 4.556 -0.026 0.000 0.296 228 H C 1.610 176.947 175.328 0.016 0.000 1.091 228 H CA 1.630 57.691 56.048 0.021 0.000 1.274 228 H CB 0.266 30.030 29.762 0.003 0.000 1.364 228 H HN 0.272 nan 8.280 nan 0.000 0.490 229 I N 0.952 121.600 120.570 0.130 0.000 2.439 229 I HA -0.192 4.022 4.170 0.074 0.000 0.251 229 I C 2.175 178.308 176.117 0.027 0.000 1.139 229 I CA 1.166 62.506 61.300 0.067 0.000 1.438 229 I CB -0.975 37.061 38.000 0.059 0.000 1.085 229 I HN 0.271 nan 8.210 nan 0.000 0.427 230 D N 0.351 120.774 120.400 0.037 0.000 2.178 230 D HA -0.258 4.427 4.640 0.074 0.000 0.201 230 D C 2.121 178.430 176.300 0.014 0.000 0.980 230 D CA 1.092 55.111 54.000 0.033 0.000 0.842 230 D CB 0.184 41.014 40.800 0.050 0.000 0.948 230 D HN 0.122 nan 8.370 nan 0.000 0.472 231 Q N -0.006 119.792 119.800 -0.003 0.000 2.061 231 Q HA -0.103 4.281 4.340 0.074 0.000 0.204 231 Q C 2.139 178.080 176.000 -0.098 0.000 0.984 231 Q CA 1.446 57.231 55.803 -0.030 0.000 0.846 231 Q CB -0.432 28.266 28.738 -0.066 0.000 0.902 231 Q HN 0.408 nan 8.270 nan 0.000 0.421 232 L N 0.205 121.366 121.223 -0.104 0.000 2.046 232 L HA -0.181 4.204 4.340 0.074 0.000 0.208 232 L C 2.549 179.383 176.870 -0.061 0.000 1.077 232 L CA 1.645 56.425 54.840 -0.100 0.000 0.747 232 L CB -0.522 41.503 42.059 -0.057 0.000 0.896 232 L HN 0.247 nan 8.230 nan 0.000 0.432 233 K N 0.607 120.996 120.400 -0.019 0.000 2.063 233 K HA -0.200 4.165 4.320 0.074 0.000 0.208 233 K C 2.110 178.709 176.600 -0.002 0.000 1.048 233 K CA 1.460 57.752 56.287 0.009 0.000 0.928 233 K CB -0.112 32.404 32.500 0.026 0.000 0.713 233 K HN 0.257 nan 8.250 nan 0.000 0.442 234 L N 0.707 121.923 121.223 -0.012 0.000 2.056 234 L HA -0.165 4.220 4.340 0.074 0.000 0.207 234 L C 2.467 179.312 176.870 -0.041 0.000 1.078 234 L CA 0.958 55.818 54.840 0.033 0.000 0.749 234 L CB -0.392 41.727 42.059 0.100 0.000 0.901 234 L HN 0.227 nan 8.230 nan 0.000 0.433 235 I N -0.078 120.294 120.570 -0.330 0.000 2.127 235 I HA -0.336 3.879 4.170 0.074 0.000 0.241 235 I C 2.464 178.509 176.117 -0.120 0.000 1.075 235 I CA 1.495 62.450 61.300 -0.575 0.000 1.334 235 I CB -0.237 37.461 38.000 -0.503 0.000 1.040 235 I HN 0.214 nan 8.210 nan 0.000 0.405 236 L N 0.018 121.212 121.223 -0.047 0.000 2.131 236 L HA -0.204 4.181 4.340 0.074 0.000 0.210 236 L C 2.737 179.648 176.870 0.067 0.000 1.092 236 L CA 1.040 55.900 54.840 0.033 0.000 0.759 236 L CB -0.549 41.533 42.059 0.039 0.000 0.903 236 L HN 0.233 nan 8.230 nan 0.000 0.435 237 R N 0.103 120.640 120.500 0.062 0.000 2.091 237 R HA -0.222 4.163 4.340 0.074 0.000 0.238 237 R C 2.273 178.634 176.300 0.101 0.000 1.136 237 R CA 1.632 57.776 56.100 0.073 0.000 0.959 237 R CB -0.170 30.167 30.300 0.061 0.000 0.856 237 R HN 0.214 nan 8.270 nan 0.000 0.437 238 L N 0.202 121.524 121.223 0.164 0.000 2.068 238 L HA -0.083 4.301 4.340 0.074 0.000 0.204 238 L C 2.097 179.115 176.870 0.246 0.000 1.076 238 L CA 1.447 56.394 54.840 0.178 0.000 0.753 238 L CB -0.087 42.133 42.059 0.267 0.000 0.910 238 L HN 0.121 nan 8.230 nan 0.000 0.439 239 V N -2.485 117.592 119.914 0.272 0.000 3.354 239 V HA 0.530 4.695 4.120 0.074 0.000 0.258 239 V C 1.059 177.272 176.094 0.199 0.000 1.159 239 V CA 0.248 62.732 62.300 0.306 0.000 1.125 239 V CB -1.245 30.790 31.823 0.354 0.000 0.774 239 V HN 0.659 nan 8.190 nan 0.000 0.464 240 G N 0.934 109.823 108.800 0.148 0.000 2.707 240 G HA2 -0.027 3.978 3.960 0.074 0.000 0.686 240 G HA3 -0.027 3.978 3.960 0.074 0.000 0.686 240 G C -0.215 174.738 174.900 0.088 0.000 1.315 240 G CA -0.217 44.945 45.100 0.104 0.000 0.832 240 G HN 1.340 nan 8.290 nan 0.000 0.573 241 T N -0.455 114.139 114.554 0.067 0.000 2.849 241 T HA 0.634 5.029 4.350 0.074 0.000 0.284 241 T C -2.124 172.614 174.700 0.063 0.000 1.004 241 T CA -0.856 61.281 62.100 0.062 0.000 1.021 241 T CB 1.265 70.159 68.868 0.042 0.000 1.013 241 T HN 0.541 nan 8.240 nan 0.000 0.527 242 P HA 0.274 nan 4.420 nan 0.000 0.262 242 P C 0.563 177.896 177.300 0.055 0.000 1.182 242 P CA 0.063 63.205 63.100 0.069 0.000 0.761 242 P CB 0.070 31.823 31.700 0.089 0.000 0.795 243 G N 1.589 110.420 108.800 0.051 0.000 2.588 243 G HA2 0.362 4.366 3.960 0.074 0.000 0.281 243 G HA3 0.362 4.366 3.960 0.074 0.000 0.281 243 G C 1.083 176.008 174.900 0.041 0.000 1.236 243 G CA -0.031 45.093 45.100 0.041 0.000 0.969 243 G HN 0.472 nan 8.290 nan 0.000 0.504 244 A N -1.006 121.833 122.820 0.033 0.000 1.933 244 A HA -0.047 4.318 4.320 0.074 0.000 0.218 244 A C 2.054 179.659 177.584 0.035 0.000 1.175 244 A CA 2.099 54.155 52.037 0.031 0.000 0.628 244 A CB -0.536 18.478 19.000 0.023 0.000 0.814 244 A HN 0.774 nan 8.150 nan 0.000 0.444 245 E N -0.698 119.522 120.200 0.033 0.000 2.077 245 E HA -0.192 4.203 4.350 0.074 0.000 0.193 245 E C 1.867 178.493 176.600 0.043 0.000 0.989 245 E CA 1.337 57.757 56.400 0.033 0.000 0.800 245 E CB -0.162 29.555 29.700 0.027 0.000 0.746 245 E HN 0.461 nan 8.360 nan 0.000 0.452 246 L N 0.874 122.127 121.223 0.050 0.000 2.072 246 L HA -0.073 4.311 4.340 0.074 0.000 0.205 246 L C 2.119 179.047 176.870 0.096 0.000 1.079 246 L CA 1.319 56.200 54.840 0.067 0.000 0.752 246 L CB -0.557 41.539 42.059 0.063 0.000 0.906 246 L HN 0.270 nan 8.230 nan 0.000 0.436 247 L N -0.370 120.903 121.223 0.083 0.000 2.079 247 L HA -0.247 4.138 4.340 0.074 0.000 0.210 247 L C 2.380 179.295 176.870 0.075 0.000 1.081 247 L CA 1.596 56.487 54.840 0.084 0.000 0.752 247 L CB -0.475 41.620 42.059 0.059 0.000 0.896 247 L HN 0.391 nan 8.230 nan 0.000 0.433 248 K N 0.026 120.462 120.400 0.060 0.000 2.360 248 K HA -0.162 4.202 4.320 0.074 0.000 0.201 248 K C 1.416 178.052 176.600 0.060 0.000 1.046 248 K CA 0.892 57.208 56.287 0.049 0.000 0.945 248 K CB 0.067 32.589 32.500 0.037 0.000 0.750 248 K HN 0.419 nan 8.250 nan 0.000 0.464 249 K N 0.337 120.790 120.400 0.088 0.000 2.372 249 K HA 0.218 4.583 4.320 0.074 0.000 0.200 249 K C 0.159 176.864 176.600 0.175 0.000 1.022 249 K CA -0.027 56.327 56.287 0.112 0.000 1.125 249 K CB 0.549 33.113 32.500 0.107 0.000 0.855 249 K HN 0.027 nan 8.250 nan 0.000 0.524 250 I N 0.842 121.500 120.570 0.146 0.000 2.312 250 I HA 0.015 4.230 4.170 0.074 0.000 0.290 250 I C 1.288 177.413 176.117 0.013 0.000 1.008 250 I CA -0.121 61.246 61.300 0.112 0.000 1.226 250 I CB 1.764 39.827 38.000 0.104 0.000 1.371 250 I HN -0.011 nan 8.210 nan 0.000 0.468 251 S N 3.603 119.281 115.700 -0.037 0.000 2.425 251 S HA -0.052 4.463 4.470 0.074 0.000 0.225 251 S C 1.162 175.712 174.600 -0.084 0.000 1.024 251 S CA 0.349 58.519 58.200 -0.049 0.000 0.951 251 S CB 0.159 63.334 63.200 -0.042 0.000 0.796 251 S HN 0.662 nan 8.310 nan 0.000 0.498 252 S N 1.402 117.011 115.700 -0.153 0.000 2.481 252 S HA 0.140 4.655 4.470 0.074 0.000 0.282 252 S C 0.902 175.450 174.600 -0.087 0.000 1.243 252 S CA -0.258 57.853 58.200 -0.149 0.000 1.078 252 S CB 0.381 63.438 63.200 -0.239 0.000 0.916 252 S HN 0.512 nan 8.310 nan 0.000 0.495 253 E N 2.940 123.105 120.200 -0.058 0.000 2.110 253 E HA -0.132 4.262 4.350 0.074 0.000 0.193 253 E C 2.194 178.783 176.600 -0.018 0.000 0.988 253 E CA 1.483 57.865 56.400 -0.030 0.000 0.804 253 E CB -0.056 29.631 29.700 -0.023 0.000 0.745 253 E HN 0.908 nan 8.360 nan 0.000 0.458 254 S N 0.808 116.491 115.700 -0.029 0.000 2.368 254 S HA -0.105 4.410 4.470 0.074 0.000 0.224 254 S C 2.247 176.859 174.600 0.019 0.000 1.029 254 S CA 0.926 59.121 58.200 -0.008 0.000 0.988 254 S CB -0.173 63.008 63.200 -0.031 0.000 0.838 254 S HN 0.263 nan 8.310 nan 0.000 0.462 255 A N 2.609 125.413 122.820 -0.027 0.000 1.902 255 A HA -0.044 4.320 4.320 0.074 0.000 0.217 255 A C 2.353 179.977 177.584 0.068 0.000 1.181 255 A CA 1.583 53.622 52.037 0.003 0.000 0.623 255 A CB -0.849 18.085 19.000 -0.110 0.000 0.818 255 A HN 0.646 nan 8.150 nan 0.000 0.443 256 R N -0.227 120.288 120.500 0.025 0.000 2.083 256 R HA -0.179 4.206 4.340 0.074 0.000 0.237 256 R C 1.751 178.078 176.300 0.045 0.000 1.137 256 R CA 1.958 58.079 56.100 0.035 0.000 0.951 256 R CB -0.368 29.940 30.300 0.013 0.000 0.851 256 R HN 0.504 nan 8.270 nan 0.000 0.434 257 N N -0.121 118.605 118.700 0.045 0.000 2.142 257 N HA -0.201 4.584 4.740 0.074 0.000 0.186 257 N C 1.492 177.034 175.510 0.054 0.000 1.023 257 N CA 1.271 54.345 53.050 0.040 0.000 0.852 257 N CB -0.606 37.903 38.487 0.036 0.000 0.998 257 N HN 0.323 nan 8.380 nan 0.000 0.424 258 Y N 1.497 121.793 120.300 -0.007 0.000 2.181 258 Y HA -0.066 4.559 4.550 0.125 0.000 0.288 258 Y C 2.144 178.049 175.900 0.009 0.000 1.146 258 Y CA 1.307 59.407 58.100 -0.000 0.000 1.164 258 Y CB -0.345 38.114 38.460 -0.002 0.000 0.982 258 Y HN -0.040 nan 8.280 nan 0.000 0.515 259 I N 0.657 121.265 120.570 0.062 0.000 2.226 259 I HA -0.333 3.882 4.170 0.074 0.000 0.245 259 I C 2.467 178.538 176.117 -0.076 0.000 1.100 259 I CA 1.885 63.186 61.300 0.003 0.000 1.374 259 I CB -0.510 37.546 38.000 0.095 0.000 1.057 259 I HN 0.395 nan 8.210 nan 0.000 0.413 260 Q N 0.401 120.172 119.800 -0.049 0.000 2.451 260 Q HA -0.063 4.322 4.340 0.074 0.000 0.206 260 Q C 1.849 177.800 176.000 -0.082 0.000 0.947 260 Q CA 1.273 57.047 55.803 -0.048 0.000 0.937 260 Q CB -0.249 28.479 28.738 -0.018 0.000 1.025 260 Q HN 0.515 nan 8.270 nan 0.000 0.511 261 S N 0.081 115.696 115.700 -0.142 0.000 2.527 261 S HA 0.126 4.641 4.470 0.074 0.000 0.222 261 S C 0.883 175.353 174.600 -0.217 0.000 0.985 261 S CA -0.432 57.668 58.200 -0.167 0.000 0.921 261 S CB -0.207 62.883 63.200 -0.183 0.000 0.772 261 S HN 0.300 nan 8.310 nan 0.000 0.529 262 L N 2.269 123.336 121.223 -0.260 0.000 2.436 262 L HA 0.259 4.644 4.340 0.074 0.000 0.265 262 L C 0.117 176.924 176.870 -0.106 0.000 1.168 262 L CA -0.374 54.336 54.840 -0.218 0.000 0.815 262 L CB 0.714 42.651 42.059 -0.203 0.000 1.109 262 L HN 0.120 nan 8.230 nan 0.000 0.462 263 T N 2.093 116.603 114.554 -0.074 0.000 2.737 263 T HA 0.093 4.487 4.350 0.074 0.000 0.296 263 T C -0.019 174.668 174.700 -0.021 0.000 0.922 263 T CA -0.282 61.795 62.100 -0.038 0.000 1.079 263 T CB 0.766 69.619 68.868 -0.026 0.000 0.892 263 T HN 0.455 nan 8.240 nan 0.000 0.514 264 Q N 3.783 123.576 119.800 -0.013 0.000 2.300 264 Q HA 0.214 4.598 4.340 0.074 0.000 0.280 264 Q C -0.579 175.428 176.000 0.011 0.000 1.033 264 Q CA 0.369 56.173 55.803 0.002 0.000 0.903 264 Q CB 0.325 29.065 28.738 0.004 0.000 1.195 264 Q HN 0.467 nan 8.270 nan 0.000 0.386 265 M N 5.191 124.804 119.600 0.022 0.000 2.446 265 M HA 0.482 5.007 4.480 0.074 0.000 0.294 265 M C -2.439 173.886 176.300 0.042 0.000 1.158 265 M CA -2.190 53.128 55.300 0.030 0.000 0.899 265 M CB 1.676 34.295 32.600 0.032 0.000 1.687 265 M HN 0.627 nan 8.290 nan 0.000 0.455 266 P HA 0.280 nan 4.420 nan 0.000 0.276 266 P C -0.814 176.532 177.300 0.077 0.000 1.244 266 P CA -0.524 62.608 63.100 0.053 0.000 0.801 266 P CB 1.035 32.762 31.700 0.044 0.000 1.006 267 K N 1.961 122.417 120.400 0.093 0.000 2.448 267 K HA 0.118 4.483 4.320 0.074 0.000 0.278 267 K C 0.417 177.108 176.600 0.151 0.000 1.009 267 K CA -0.083 56.291 56.287 0.145 0.000 0.995 267 K CB 0.080 32.663 32.500 0.139 0.000 0.917 267 K HN 0.422 nan 8.250 nan 0.000 0.481 268 M N 2.840 122.553 119.600 0.188 0.000 2.232 268 M HA -0.039 4.486 4.480 0.074 0.000 0.321 268 M C 0.659 177.101 176.300 0.236 0.000 1.101 268 M CA 0.357 55.748 55.300 0.151 0.000 1.181 268 M CB 0.277 32.922 32.600 0.075 0.000 1.432 268 M HN 0.617 nan 8.290 nan 0.000 0.457 269 N N 0.958 119.751 118.700 0.156 0.000 2.406 269 N HA 0.020 4.805 4.740 0.074 0.000 0.265 269 N C 0.082 175.741 175.510 0.249 0.000 1.203 269 N CA -0.291 52.866 53.050 0.178 0.000 0.945 269 N CB 0.439 38.980 38.487 0.091 0.000 1.165 269 N HN 0.449 nan 8.380 nan 0.000 0.485 270 F N 2.964 122.945 119.950 0.051 0.000 2.216 270 F HA -0.117 4.453 4.527 0.072 0.000 0.300 270 F C 2.416 178.303 175.800 0.144 0.000 1.085 270 F CA 0.792 58.866 58.000 0.123 0.000 1.326 270 F CB -0.742 38.373 39.000 0.192 0.000 1.027 270 F HN 0.645 nan 8.300 nan 0.000 0.497 271 A N 0.186 123.164 122.820 0.263 0.000 1.940 271 A HA -0.266 4.099 4.320 0.074 0.000 0.219 271 A C 2.013 179.649 177.584 0.086 0.000 1.176 271 A CA 2.252 54.386 52.037 0.161 0.000 0.631 271 A CB -1.079 17.982 19.000 0.102 0.000 0.814 271 A HN 0.505 nan 8.150 nan 0.000 0.446 272 N N -0.753 117.968 118.700 0.036 0.000 2.409 272 N HA 0.007 4.792 4.740 0.074 0.000 0.179 272 N C 1.295 176.720 175.510 -0.143 0.000 1.032 272 N CA 0.845 53.874 53.050 -0.035 0.000 0.898 272 N CB 0.076 38.545 38.487 -0.029 0.000 0.971 272 N HN 0.279 nan 8.380 nan 0.000 0.441 273 V N -0.098 119.657 119.914 -0.265 0.000 2.591 273 V HA -0.062 4.103 4.120 0.074 0.000 0.249 273 V C 0.040 175.666 176.094 -0.780 0.000 1.053 273 V CA 1.224 63.148 62.300 -0.627 0.000 1.068 273 V CB -0.287 30.932 31.823 -1.007 0.000 0.689 273 V HN 0.207 nan 8.190 nan 0.000 0.462 274 F N 0.029 119.921 119.950 -0.097 0.000 2.664 274 F HA 0.467 5.037 4.527 0.072 0.000 0.322 274 F C 0.281 176.055 175.800 -0.043 0.000 1.324 274 F CA -0.976 56.977 58.000 -0.079 0.000 1.154 274 F CB 0.014 38.968 39.000 -0.078 0.000 1.236 274 F HN -0.123 nan 8.300 nan 0.000 0.532 275 I N 1.693 122.288 120.570 0.042 0.000 2.752 275 I HA 0.057 4.272 4.170 0.074 0.000 0.289 275 I C 1.478 177.624 176.117 0.049 0.000 1.197 275 I CA 1.030 62.350 61.300 0.033 0.000 1.432 275 I CB -0.088 37.908 38.000 -0.007 0.000 1.359 275 I HN 0.772 nan 8.210 nan 0.000 0.571 276 G N 4.854 113.682 108.800 0.047 0.000 2.205 276 G HA2 -0.215 3.790 3.960 0.074 0.000 0.261 276 G HA3 -0.215 3.790 3.960 0.074 0.000 0.261 276 G C 0.544 175.475 174.900 0.051 0.000 0.980 276 G CA 0.205 45.330 45.100 0.042 0.000 0.632 276 G HN 1.019 nan 8.290 nan 0.000 0.533 277 A N -0.022 122.838 122.820 0.067 0.000 2.386 277 A HA 0.570 4.935 4.320 0.074 0.000 0.248 277 A C 0.753 178.355 177.584 0.031 0.000 1.082 277 A CA 0.377 52.444 52.037 0.050 0.000 0.789 277 A CB 0.235 19.259 19.000 0.041 0.000 1.025 277 A HN 0.826 nan 8.150 nan 0.000 0.490 278 N N 1.859 120.578 118.700 0.032 0.000 2.294 278 N HA -0.025 4.760 4.740 0.074 0.000 0.263 278 N C -1.382 174.123 175.510 -0.009 0.000 1.281 278 N CA -1.209 51.865 53.050 0.040 0.000 0.846 278 N CB 0.703 39.263 38.487 0.121 0.000 1.061 278 N HN 0.288 nan 8.380 nan 0.000 0.478 279 P HA -0.157 nan 4.420 nan 0.000 0.218 279 P C 1.548 178.832 177.300 -0.027 0.000 1.148 279 P CA 1.167 64.265 63.100 -0.004 0.000 0.822 279 P CB 0.288 31.995 31.700 0.011 0.000 0.784 280 L N -0.864 120.357 121.223 -0.005 0.000 2.141 280 L HA -0.095 4.290 4.340 0.074 0.000 0.209 280 L C 2.714 179.428 176.870 -0.260 0.000 1.094 280 L CA 1.332 56.190 54.840 0.030 0.000 0.763 280 L CB -1.107 41.057 42.059 0.174 0.000 0.908 280 L HN -0.056 nan 8.230 nan 0.000 0.437 281 A N -0.179 122.313 122.820 -0.546 0.000 1.902 281 A HA -0.142 4.223 4.320 0.074 0.000 0.217 281 A C 2.336 179.598 177.584 -0.536 0.000 1.181 281 A CA 1.704 53.178 52.037 -0.938 0.000 0.623 281 A CB -0.773 17.780 19.000 -0.745 0.000 0.818 281 A HN 0.175 nan 8.150 nan 0.000 0.443 282 V N 0.509 120.244 119.914 -0.297 0.000 2.295 282 V HA -0.274 3.891 4.120 0.074 0.000 0.246 282 V C 2.335 178.353 176.094 -0.126 0.000 1.049 282 V CA 2.514 64.720 62.300 -0.155 0.000 1.024 282 V CB -0.874 30.952 31.823 0.005 0.000 0.648 282 V HN 0.747 nan 8.190 nan 0.000 0.447 283 D N -0.173 120.158 120.400 -0.114 0.000 2.104 283 D HA -0.219 4.465 4.640 0.074 0.000 0.194 283 D C 1.982 178.193 176.300 -0.149 0.000 0.994 283 D CA 1.549 55.508 54.000 -0.069 0.000 0.830 283 D CB -0.156 40.684 40.800 0.066 0.000 0.959 283 D HN 0.276 nan 8.370 nan 0.000 0.452 284 L N 0.108 121.128 121.223 -0.339 0.000 2.046 284 L HA -0.054 4.330 4.340 0.074 0.000 0.208 284 L C 2.164 178.859 176.870 -0.292 0.000 1.077 284 L CA 1.451 55.984 54.840 -0.512 0.000 0.747 284 L CB -0.554 41.023 42.059 -0.803 0.000 0.896 284 L HN 0.210 nan 8.230 nan 0.000 0.432 285 L N -0.631 120.430 121.223 -0.272 0.000 2.042 285 L HA -0.246 4.139 4.340 0.074 0.000 0.210 285 L C 2.509 179.369 176.870 -0.016 0.000 1.076 285 L CA 1.623 56.381 54.840 -0.137 0.000 0.749 285 L CB -0.621 41.313 42.059 -0.207 0.000 0.893 285 L HN 0.362 nan 8.230 nan 0.000 0.432 286 E N -0.036 120.053 120.200 -0.185 0.000 2.204 286 E HA -0.227 4.168 4.350 0.074 0.000 0.195 286 E C 2.010 178.464 176.600 -0.244 0.000 0.990 286 E CA 1.002 57.100 56.400 -0.502 0.000 0.821 286 E CB 0.022 29.396 29.700 -0.544 0.000 0.750 286 E HN 0.469 nan 8.360 nan 0.000 0.477 287 K N -0.283 120.032 120.400 -0.142 0.000 2.365 287 K HA 0.081 4.445 4.320 0.074 0.000 0.197 287 K C 1.892 178.478 176.600 -0.022 0.000 1.042 287 K CA 0.533 56.780 56.287 -0.067 0.000 0.987 287 K CB 0.206 32.680 32.500 -0.042 0.000 0.779 287 K HN 0.103 nan 8.250 nan 0.000 0.484 288 M N 0.148 119.728 119.600 -0.034 0.000 2.325 288 M HA 0.036 4.560 4.480 0.074 0.000 0.265 288 M C 0.719 177.039 176.300 0.034 0.000 1.094 288 M CA 0.954 56.255 55.300 0.002 0.000 1.161 288 M CB 0.295 32.868 32.600 -0.045 0.000 1.358 288 M HN -0.036 nan 8.290 nan 0.000 0.446 289 L N 1.716 122.940 121.223 0.002 0.000 2.865 289 L HA 0.262 4.647 4.340 0.074 0.000 0.233 289 L C -0.877 176.143 176.870 0.250 0.000 1.320 289 L CA -0.644 54.164 54.840 -0.053 0.000 1.225 289 L CB -0.262 41.770 42.059 -0.044 0.000 1.542 289 L HN -0.057 nan 8.230 nan 0.000 0.432 290 V N 0.677 120.777 119.914 0.310 0.000 2.435 290 V HA 0.116 4.281 4.120 0.074 0.000 0.290 290 V C 1.010 177.309 176.094 0.342 0.000 1.030 290 V CA -0.583 61.875 62.300 0.264 0.000 0.881 290 V CB 2.445 34.346 31.823 0.129 0.000 0.983 290 V HN 0.355 nan 8.190 nan 0.000 0.445 291 L N 2.533 123.906 121.223 0.249 0.000 2.012 291 L HA -0.013 4.371 4.340 0.074 0.000 0.210 291 L C 1.249 178.117 176.870 -0.003 0.000 1.073 291 L CA 1.760 56.668 54.840 0.114 0.000 0.748 291 L CB -0.335 41.773 42.059 0.082 0.000 0.891 291 L HN 0.823 nan 8.230 nan 0.000 0.431 292 D N -1.167 119.243 120.400 0.017 0.000 2.346 292 D HA -0.004 4.680 4.640 0.074 0.000 0.260 292 D C 1.426 177.710 176.300 -0.027 0.000 1.252 292 D CA 0.760 54.740 54.000 -0.033 0.000 0.895 292 D CB 1.202 42.002 40.800 -0.001 0.000 1.097 292 D HN 0.380 nan 8.370 nan 0.000 0.489 293 S N 2.796 118.439 115.700 -0.094 0.000 2.419 293 S HA -0.181 4.334 4.470 0.074 0.000 0.233 293 S C 1.138 175.726 174.600 -0.020 0.000 1.016 293 S CA 0.704 58.871 58.200 -0.054 0.000 0.974 293 S CB 0.044 63.173 63.200 -0.119 0.000 0.786 293 S HN 0.479 nan 8.310 nan 0.000 0.492 294 D N 1.738 122.119 120.400 -0.032 0.000 2.310 294 D HA 0.012 4.697 4.640 0.074 0.000 0.212 294 D C 1.412 177.717 176.300 0.009 0.000 0.965 294 D CA 0.911 54.904 54.000 -0.011 0.000 0.879 294 D CB -0.087 40.705 40.800 -0.013 0.000 0.921 294 D HN 0.585 nan 8.370 nan 0.000 0.510 295 K N 0.060 120.471 120.400 0.017 0.000 2.358 295 K HA 0.162 4.526 4.320 0.074 0.000 0.197 295 K C 0.443 177.068 176.600 0.041 0.000 1.025 295 K CA -0.221 56.082 56.287 0.027 0.000 1.104 295 K CB 0.920 33.435 32.500 0.025 0.000 0.855 295 K HN -0.053 nan 8.250 nan 0.000 0.531 296 R N 1.208 121.741 120.500 0.055 0.000 2.539 296 R HA 0.203 4.588 4.340 0.074 0.000 0.275 296 R C 0.237 176.573 176.300 0.060 0.000 1.077 296 R CA -0.355 55.789 56.100 0.073 0.000 1.097 296 R CB 0.782 31.149 30.300 0.112 0.000 1.018 296 R HN 0.091 nan 8.270 nan 0.000 0.483 297 I N 1.872 122.476 120.570 0.057 0.000 2.752 297 I HA -0.069 4.145 4.170 0.074 0.000 0.287 297 I C 0.767 176.928 176.117 0.073 0.000 1.188 297 I CA 0.426 61.762 61.300 0.060 0.000 1.427 297 I CB 0.817 38.849 38.000 0.054 0.000 1.365 297 I HN 0.740 nan 8.210 nan 0.000 0.585 298 T N 3.706 118.306 114.554 0.075 0.000 2.847 298 T HA 0.442 4.837 4.350 0.074 0.000 0.279 298 T C 1.079 175.834 174.700 0.091 0.000 0.984 298 T CA -0.173 61.983 62.100 0.092 0.000 0.988 298 T CB 1.517 70.436 68.868 0.086 0.000 1.040 298 T HN 0.711 nan 8.240 nan 0.000 0.528 299 A N 0.891 123.776 122.820 0.107 0.000 1.877 299 A HA 0.167 4.532 4.320 0.074 0.000 0.216 299 A C 2.656 180.252 177.584 0.020 0.000 1.186 299 A CA 1.914 53.969 52.037 0.031 0.000 0.620 299 A CB -1.602 17.377 19.000 -0.035 0.000 0.822 299 A HN 1.249 nan 8.150 nan 0.000 0.443 300 A N -0.801 122.050 122.820 0.051 0.000 1.902 300 A HA -0.215 4.150 4.320 0.074 0.000 0.217 300 A C 2.123 179.747 177.584 0.066 0.000 1.181 300 A CA 1.730 53.803 52.037 0.059 0.000 0.623 300 A CB -0.584 18.460 19.000 0.074 0.000 0.818 300 A HN 0.655 nan 8.150 nan 0.000 0.443 301 Q N -0.670 119.174 119.800 0.073 0.000 2.084 301 Q HA -0.084 4.301 4.340 0.074 0.000 0.202 301 Q C 2.400 178.468 176.000 0.112 0.000 0.978 301 Q CA 1.429 57.282 55.803 0.084 0.000 0.844 301 Q CB -0.392 28.395 28.738 0.082 0.000 0.898 301 Q HN 0.687 nan 8.270 nan 0.000 0.426 302 A N 0.723 123.612 122.820 0.116 0.000 1.933 302 A HA -0.144 4.221 4.320 0.074 0.000 0.218 302 A C 2.026 179.775 177.584 0.275 0.000 1.175 302 A CA 1.005 53.157 52.037 0.193 0.000 0.628 302 A CB -0.615 18.472 19.000 0.146 0.000 0.814 302 A HN 0.301 nan 8.150 nan 0.000 0.444 303 L N -0.948 120.327 121.223 0.086 0.000 2.191 303 L HA -0.171 4.214 4.340 0.074 0.000 0.212 303 L C 2.754 179.527 176.870 -0.161 0.000 1.103 303 L CA 0.951 55.802 54.840 0.019 0.000 0.769 303 L CB -0.327 41.735 42.059 0.005 0.000 0.908 303 L HN 0.435 nan 8.230 nan 0.000 0.438 304 A N -2.209 120.495 122.820 -0.193 0.000 2.238 304 A HA -0.069 4.296 4.320 0.074 0.000 0.208 304 A C 1.000 178.585 177.584 0.002 0.000 1.177 304 A CA -0.043 51.812 52.037 -0.303 0.000 0.804 304 A CB -0.631 18.313 19.000 -0.093 0.000 0.823 304 A HN 0.327 nan 8.150 nan 0.000 0.482 305 H N -0.039 119.079 119.070 0.079 0.000 2.815 305 H HA 0.317 4.919 4.556 0.075 0.000 0.350 305 H C 1.390 176.762 175.328 0.073 0.000 1.080 305 H CA 0.442 56.543 56.048 0.088 0.000 1.433 305 H CB 1.204 31.037 29.762 0.118 0.000 1.432 305 H HN 0.141 nan 8.280 nan 0.000 0.592 306 A N 5.031 127.714 122.820 -0.227 0.000 2.076 306 A HA -0.247 4.118 4.320 0.074 0.000 0.220 306 A C 1.948 179.569 177.584 0.063 0.000 1.160 306 A CA 1.158 53.149 52.037 -0.076 0.000 0.653 306 A CB -0.881 18.018 19.000 -0.167 0.000 0.801 306 A HN 0.848 nan 8.150 nan 0.000 0.455 307 Y N -0.417 119.905 120.300 0.037 0.000 2.241 307 Y HA -0.194 4.401 4.550 0.075 0.000 0.286 307 Y C 0.879 176.578 175.900 -0.334 0.000 1.166 307 Y CA 1.350 59.311 58.100 -0.231 0.000 1.203 307 Y CB -0.312 37.844 38.460 -0.506 0.000 0.977 307 Y HN 0.323 nan 8.280 nan 0.000 0.529 308 F N -1.083 118.970 119.950 0.172 0.000 2.639 308 F HA 0.393 4.964 4.527 0.073 0.000 0.300 308 F C 1.933 177.764 175.800 0.050 0.000 1.109 308 F CA 0.052 58.120 58.000 0.113 0.000 1.335 308 F CB -0.937 38.233 39.000 0.285 0.000 1.014 308 F HN 0.048 nan 8.300 nan 0.000 0.537 309 A N 0.701 123.583 122.820 0.103 0.000 1.948 309 A HA -0.272 4.093 4.320 0.074 0.000 0.220 309 A C 2.278 179.825 177.584 -0.063 0.000 1.177 309 A CA 2.060 54.127 52.037 0.051 0.000 0.636 309 A CB -0.696 18.305 19.000 0.002 0.000 0.815 309 A HN 0.592 nan 8.150 nan 0.000 0.449 310 Q N -2.847 116.811 119.800 -0.236 0.000 2.472 310 Q HA -0.054 4.331 4.340 0.074 0.000 0.208 310 Q C 0.935 176.493 176.000 -0.738 0.000 0.958 310 Q CA 1.305 56.811 55.803 -0.495 0.000 0.932 310 Q CB -0.248 28.108 28.738 -0.636 0.000 1.007 310 Q HN 0.719 nan 8.270 nan 0.000 0.508 311 Y N -1.210 118.990 120.300 -0.166 0.000 2.512 311 Y HA 0.205 4.799 4.550 0.075 0.000 0.268 311 Y C 0.356 176.000 175.900 -0.426 0.000 1.102 311 Y CA -0.789 57.049 58.100 -0.436 0.000 1.261 311 Y CB -0.009 37.898 38.460 -0.921 0.000 1.250 311 Y HN 0.224 nan 8.280 nan 0.000 0.506 312 H N 1.930 120.940 119.070 -0.100 0.000 2.964 312 H HA 0.273 4.874 4.556 0.075 0.000 0.328 312 H C -0.933 174.457 175.328 0.103 0.000 1.030 312 H CA 0.280 56.405 56.048 0.129 0.000 1.445 312 H CB 0.389 30.281 29.762 0.217 0.000 1.449 312 H HN 0.076 nan 8.280 nan 0.000 0.581 313 D N 5.952 126.251 120.400 -0.169 0.000 2.323 313 D HA 0.188 4.872 4.640 0.074 0.000 0.242 313 D C -2.211 173.968 176.300 -0.202 0.000 1.347 313 D CA -1.959 51.914 54.000 -0.211 0.000 0.988 313 D CB 1.423 42.206 40.800 -0.030 0.000 1.314 313 D HN 0.310 nan 8.370 nan 0.000 0.564 314 P HA -0.099 nan 4.420 nan 0.000 0.218 314 P C 0.670 177.962 177.300 -0.013 0.000 1.146 314 P CA 0.875 63.912 63.100 -0.104 0.000 0.813 314 P CB 0.398 32.054 31.700 -0.073 0.000 0.778 315 D N -1.311 119.074 120.400 -0.024 0.000 2.310 315 D HA -0.098 4.587 4.640 0.074 0.000 0.212 315 D C 0.497 176.809 176.300 0.019 0.000 0.965 315 D CA 1.249 55.250 54.000 0.002 0.000 0.879 315 D CB -0.253 40.544 40.800 -0.005 0.000 0.921 315 D HN 0.203 nan 8.370 nan 0.000 0.510 316 D N 0.171 120.589 120.400 0.030 0.000 2.945 316 D HA 0.096 4.781 4.640 0.074 0.000 0.369 316 D C -0.940 175.408 176.300 0.079 0.000 1.294 316 D CA -0.200 53.826 54.000 0.043 0.000 0.778 316 D CB -0.065 40.755 40.800 0.033 0.000 1.188 316 D HN -0.119 nan 8.370 nan 0.000 0.479 317 E N 1.577 121.836 120.200 0.099 0.000 3.374 317 E HA 0.240 4.634 4.350 0.074 0.000 0.223 317 E C -2.364 174.332 176.600 0.161 0.000 1.210 317 E CA -1.553 54.929 56.400 0.138 0.000 0.987 317 E CB 1.453 31.247 29.700 0.156 0.000 1.322 317 E HN 0.248 nan 8.360 nan 0.000 0.404 318 P HA 0.054 nan 4.420 nan 0.000 0.274 318 P C 0.047 177.533 177.300 0.311 0.000 1.237 318 P CA -0.388 62.837 63.100 0.208 0.000 0.793 318 P CB 1.011 32.817 31.700 0.177 0.000 0.977 319 V N -1.972 118.077 119.914 0.226 0.000 3.211 319 V HA 0.884 5.049 4.120 0.074 0.000 0.319 319 V C -0.102 176.047 176.094 0.091 0.000 1.096 319 V CA -1.164 61.221 62.300 0.142 0.000 1.029 319 V CB 0.847 32.703 31.823 0.054 0.000 1.137 319 V HN 0.724 nan 8.190 nan 0.000 0.453 320 A N 0.686 123.360 122.820 -0.243 0.000 2.282 320 A HA 0.635 4.999 4.320 0.074 0.000 0.319 320 A C -0.237 177.315 177.584 -0.054 0.000 1.121 320 A CA -0.666 51.150 52.037 -0.369 0.000 0.836 320 A CB 0.299 18.752 19.000 -0.913 0.000 1.146 320 A HN 0.952 nan 8.150 nan 0.000 0.494 321 D N 1.679 122.096 120.400 0.029 0.000 2.382 321 D HA 0.288 4.973 4.640 0.074 0.000 0.240 321 D C -2.169 174.287 176.300 0.260 0.000 1.146 321 D CA -0.564 53.511 54.000 0.125 0.000 0.897 321 D CB 0.191 41.052 40.800 0.102 0.000 1.197 321 D HN 0.249 nan 8.370 nan 0.000 0.432 322 P HA -0.015 nan 4.420 nan 0.000 0.266 322 P C -0.896 176.477 177.300 0.121 0.000 1.195 322 P CA 0.120 63.293 63.100 0.121 0.000 0.768 322 P CB 0.139 31.879 31.700 0.066 0.000 0.838 323 Y N 1.837 122.039 120.300 -0.162 0.000 2.341 323 Y HA 0.330 4.924 4.550 0.074 0.000 0.338 323 Y C -0.423 175.388 175.900 -0.149 0.000 0.965 323 Y CA -0.909 56.987 58.100 -0.340 0.000 1.108 323 Y CB 1.393 39.474 38.460 -0.631 0.000 1.180 323 Y HN 0.211 nan 8.280 nan 0.000 0.458 324 D N 4.971 124.963 120.400 -0.680 0.000 2.456 324 D HA 0.145 4.829 4.640 0.074 0.000 0.219 324 D C 0.277 176.280 176.300 -0.495 0.000 1.126 324 D CA 0.172 53.926 54.000 -0.409 0.000 0.890 324 D CB 1.052 41.702 40.800 -0.250 0.000 1.025 324 D HN 0.809 nan 8.370 nan 0.000 0.511 325 Q N 1.236 120.910 119.800 -0.209 0.000 2.369 325 Q HA -0.086 4.298 4.340 0.074 0.000 0.206 325 Q C 1.776 177.788 176.000 0.021 0.000 0.963 325 Q CA 0.675 56.466 55.803 -0.019 0.000 0.894 325 Q CB 0.224 29.038 28.738 0.128 0.000 0.965 325 Q HN 0.564 nan 8.270 nan 0.000 0.475 326 S N 0.228 115.927 115.700 -0.002 0.000 2.442 326 S HA -0.088 4.426 4.470 0.074 0.000 0.236 326 S C 1.842 176.492 174.600 0.084 0.000 1.007 326 S CA 0.559 58.783 58.200 0.040 0.000 0.965 326 S CB -0.287 62.925 63.200 0.019 0.000 0.773 326 S HN 0.324 nan 8.310 nan 0.000 0.504 327 L N 0.731 122.005 121.223 0.086 0.000 2.093 327 L HA 0.024 4.409 4.340 0.074 0.000 0.208 327 L C 1.553 178.674 176.870 0.420 0.000 1.085 327 L CA 0.904 55.869 54.840 0.208 0.000 0.755 327 L CB -0.624 41.566 42.059 0.218 0.000 0.904 327 L HN 0.404 nan 8.230 nan 0.000 0.435 328 E N -0.268 120.161 120.200 0.382 0.000 2.569 328 E HA -0.053 4.341 4.350 0.074 0.000 0.258 328 E C 1.197 177.959 176.600 0.270 0.000 1.390 328 E CA 0.715 57.321 56.400 0.344 0.000 1.049 328 E CB 0.188 30.006 29.700 0.197 0.000 1.009 328 E HN 0.244 nan 8.360 nan 0.000 0.580 329 S N -1.572 114.251 115.700 0.205 0.000 3.011 329 S HA -0.320 4.195 4.470 0.074 0.000 0.278 329 S C 0.138 174.853 174.600 0.192 0.000 1.300 329 S CA 1.311 59.607 58.200 0.160 0.000 1.248 329 S CB -1.500 61.764 63.200 0.107 0.000 1.517 329 S HN 0.481 nan 8.310 nan 0.000 0.685 330 R N 1.123 121.803 120.500 0.300 0.000 2.560 330 R HA 0.492 4.876 4.340 0.074 0.000 0.270 330 R C -0.799 175.673 176.300 0.287 0.000 1.074 330 R CA -0.275 55.947 56.100 0.203 0.000 1.140 330 R CB 0.217 30.549 30.300 0.053 0.000 1.073 330 R HN 0.294 nan 8.270 nan 0.000 0.527 331 D N 2.706 123.181 120.400 0.126 0.000 2.477 331 D HA 0.249 4.934 4.640 0.074 0.000 0.239 331 D C -0.334 175.963 176.300 -0.005 0.000 1.102 331 D CA -0.040 54.039 54.000 0.131 0.000 0.901 331 D CB 0.675 41.522 40.800 0.078 0.000 1.026 331 D HN 0.194 nan 8.370 nan 0.000 0.515 332 L N 0.573 121.749 121.223 -0.078 0.000 2.304 332 L HA 0.542 4.927 4.340 0.074 0.000 0.268 332 L C 0.480 177.229 176.870 -0.202 0.000 1.010 332 L CA -1.169 53.425 54.840 -0.409 0.000 0.813 332 L CB 1.301 42.639 42.059 -1.200 0.000 1.315 332 L HN -0.032 nan 8.230 nan 0.000 0.445 333 L N 0.704 121.796 121.223 -0.219 0.000 2.439 333 L HA 0.243 4.628 4.340 0.074 0.000 0.261 333 L C 1.337 178.215 176.870 0.013 0.000 1.153 333 L CA -0.314 54.489 54.840 -0.062 0.000 0.808 333 L CB 0.866 42.880 42.059 -0.075 0.000 1.126 333 L HN 0.570 nan 8.230 nan 0.000 0.460 334 I N 0.556 121.193 120.570 0.112 0.000 2.194 334 I HA -0.295 3.920 4.170 0.074 0.000 0.246 334 I C 1.615 177.788 176.117 0.093 0.000 1.093 334 I CA 1.437 62.846 61.300 0.181 0.000 1.355 334 I CB -0.111 37.964 38.000 0.124 0.000 1.046 334 I HN 0.755 nan 8.210 nan 0.000 0.413 335 D N 0.312 120.711 120.400 -0.002 0.000 2.269 335 D HA -0.126 4.558 4.640 0.074 0.000 0.208 335 D C 2.068 178.327 176.300 -0.068 0.000 0.963 335 D CA 0.851 54.821 54.000 -0.051 0.000 0.864 335 D CB -0.059 40.705 40.800 -0.060 0.000 0.936 335 D HN 0.435 nan 8.370 nan 0.000 0.505 336 E N -0.401 119.731 120.200 -0.113 0.000 2.046 336 E HA -0.130 4.264 4.350 0.074 0.000 0.190 336 E C 2.068 178.565 176.600 -0.171 0.000 0.982 336 E CA 0.632 56.911 56.400 -0.202 0.000 0.800 336 E CB -0.173 29.317 29.700 -0.351 0.000 0.756 336 E HN 0.393 nan 8.360 nan 0.000 0.449 337 W N 1.632 122.887 121.300 -0.076 0.000 2.338 337 W HA -0.171 4.534 4.660 0.076 0.000 0.304 337 W C 2.508 179.042 176.519 0.026 0.000 1.212 337 W CA 0.707 58.014 57.345 -0.063 0.000 1.264 337 W CB 0.021 29.497 29.460 0.026 0.000 1.142 337 W HN 0.021 nan 8.180 nan 0.000 0.512 338 K N 0.091 120.582 120.400 0.152 0.000 2.057 338 K HA -0.201 4.163 4.320 0.074 0.000 0.207 338 K C 2.354 178.998 176.600 0.072 0.000 1.049 338 K CA 1.662 57.836 56.287 -0.189 0.000 0.931 338 K CB -0.450 31.753 32.500 -0.496 0.000 0.714 338 K HN -0.032 nan 8.250 nan 0.000 0.440 339 S N 0.489 116.220 115.700 0.051 0.000 2.368 339 S HA -0.053 4.461 4.470 0.074 0.000 0.224 339 S C 1.897 176.594 174.600 0.162 0.000 1.029 339 S CA 0.888 59.135 58.200 0.080 0.000 0.988 339 S CB -0.205 62.997 63.200 0.003 0.000 0.838 339 S HN 0.313 nan 8.310 nan 0.000 0.462 340 L N 0.753 122.068 121.223 0.153 0.000 2.046 340 L HA -0.102 4.282 4.340 0.074 0.000 0.208 340 L C 2.769 179.885 176.870 0.409 0.000 1.077 340 L CA 1.609 56.588 54.840 0.231 0.000 0.747 340 L CB -1.065 41.057 42.059 0.105 0.000 0.896 340 L HN 0.333 nan 8.230 nan 0.000 0.432 341 T N -1.465 113.391 114.554 0.503 0.000 2.777 341 T HA -0.239 4.155 4.350 0.074 0.000 0.266 341 T C 1.712 176.627 174.700 0.359 0.000 1.040 341 T CA 1.282 63.721 62.100 0.565 0.000 1.141 341 T CB -0.379 68.954 68.868 0.775 0.000 0.868 341 T HN 0.268 nan 8.240 nan 0.000 0.444 342 Y N 2.506 122.848 120.300 0.071 0.000 2.165 342 Y HA -0.214 4.381 4.550 0.074 0.000 0.286 342 Y C 2.018 177.830 175.900 -0.148 0.000 1.155 342 Y CA 1.493 59.354 58.100 -0.399 0.000 1.164 342 Y CB -0.503 37.625 38.460 -0.554 0.000 0.978 342 Y HN 0.160 nan 8.280 nan 0.000 0.513 343 D N -0.071 120.337 120.400 0.012 0.000 2.123 343 D HA -0.168 4.517 4.640 0.074 0.000 0.196 343 D C 2.017 178.306 176.300 -0.018 0.000 0.992 343 D CA 1.505 55.492 54.000 -0.022 0.000 0.833 343 D CB -0.207 40.643 40.800 0.084 0.000 0.954 343 D HN 0.463 nan 8.370 nan 0.000 0.455 344 E N 0.410 120.653 120.200 0.071 0.000 2.150 344 E HA -0.081 4.313 4.350 0.074 0.000 0.193 344 E C 2.430 179.066 176.600 0.060 0.000 0.985 344 E CA 0.234 56.689 56.400 0.093 0.000 0.814 344 E CB -0.150 29.629 29.700 0.131 0.000 0.752 344 E HN 0.188 nan 8.360 nan 0.000 0.466 345 V N 1.474 121.373 119.914 -0.024 0.000 2.261 345 V HA -0.236 3.928 4.120 0.074 0.000 0.246 345 V C 2.310 178.364 176.094 -0.067 0.000 1.047 345 V CA 1.249 63.515 62.300 -0.057 0.000 1.015 345 V CB -0.374 31.366 31.823 -0.138 0.000 0.642 345 V HN 0.158 nan 8.190 nan 0.000 0.446 346 I N 1.301 121.727 120.570 -0.241 0.000 2.286 346 I HA -0.163 4.051 4.170 0.074 0.000 0.248 346 I C 2.572 178.670 176.117 -0.030 0.000 1.115 346 I CA 1.994 63.181 61.300 -0.188 0.000 1.392 346 I CB -1.084 36.719 38.000 -0.327 0.000 1.065 346 I HN 0.506 nan 8.210 nan 0.000 0.418 347 S N -0.476 115.226 115.700 0.003 0.000 2.562 347 S HA -0.034 4.481 4.470 0.074 0.000 0.221 347 S C 0.936 175.585 174.600 0.081 0.000 0.975 347 S CA -0.407 57.816 58.200 0.037 0.000 0.918 347 S CB -0.938 62.285 63.200 0.038 0.000 0.772 347 S HN 0.198 nan 8.310 nan 0.000 0.531 348 F N 2.882 122.829 119.950 -0.006 0.000 2.608 348 F HA 0.369 4.941 4.527 0.074 0.000 0.380 348 F C -0.341 175.470 175.800 0.018 0.000 1.083 348 F CA -0.149 57.860 58.000 0.015 0.000 1.266 348 F CB 0.568 39.585 39.000 0.028 0.000 1.076 348 F HN -0.067 nan 8.300 nan 0.000 0.574 349 V N 8.312 127.704 119.914 -0.869 0.000 2.444 349 V HA 0.346 4.511 4.120 0.074 0.000 0.294 349 V C -1.949 173.503 176.094 -1.070 0.000 1.022 349 V CA -1.649 60.248 62.300 -0.671 0.000 0.850 349 V CB 1.545 33.173 31.823 -0.325 0.000 0.992 349 V HN 0.695 nan 8.190 nan 0.000 0.426 350 P HA 0.296 nan 4.420 nan 0.000 0.272 350 P C -2.585 174.604 177.300 -0.185 0.000 1.230 350 P CA -0.970 61.948 63.100 -0.302 0.000 0.788 350 P CB 0.045 31.762 31.700 0.028 0.000 0.949 351 P HA 0.361 nan 4.420 nan 0.000 0.278 351 P C -2.342 174.950 177.300 -0.014 0.000 1.266 351 P CA -1.393 61.687 63.100 -0.034 0.000 0.807 351 P CB -1.009 30.702 31.700 0.018 0.000 1.094 352 P HA 0.000 nan 4.420 nan 0.000 0.216 352 P CA 0.000 63.097 63.100 -0.004 0.000 0.800 352 P CB 0.000 31.695 31.700 -0.009 0.000 0.726