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 1ywr_1_A DATA FIRST_RESID 5 DATA SEQUENCE RPTFYRQELN KTIWEVPERY QNLSPVGSGA YGSVCAAFDT KTGHRVAVKK DATA SEQUENCE LSRPFQSIIH AKRTYRELRL LKHMKHENVI GLLDVFTPAR SLEEFNDVYL DATA SEQUENCE VTHLMGADLN NIXKCQKLTD DHVQFLIYQI LRGLKYIHSA DIIHRDLKPS DATA SEQUENCE NLAVNEDCEL KILDFGLARX XXXXXXXXVA TRWYRAPEIM LNWMHYNQTV DATA SEQUENCE DIWSVGCIMA ELLTGRTLFP GTDHIDQLKL ILRLVGTPGA ELLKKISSES DATA SEQUENCE ARNYIQSLTQ MPKMNFANVF IGANPLAVDL LEKMLVLDSD KRITAAQALA DATA SEQUENCE HAYFAQYHDP DDEPVADPYD QSFESRDLLI 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 0.000 176.366 176.300 0.110 0.000 0.893 5 R CA 0.000 56.170 56.100 0.117 0.000 0.921 5 R CB 0.000 30.394 30.300 0.157 0.000 0.687 6 P HA 0.219 nan 4.420 nan 0.000 0.277 6 P C -0.731 176.657 177.300 0.147 0.000 1.276 6 P CA -0.270 62.844 63.100 0.024 0.000 0.788 6 P CB 0.283 31.878 31.700 -0.175 0.000 1.114 7 T N -1.831 112.763 114.554 0.067 0.000 2.744 7 T HA 0.514 5.115 4.350 0.419 0.000 0.291 7 T C -0.048 174.746 174.700 0.156 0.000 0.957 7 T CA -0.527 61.668 62.100 0.159 0.000 1.002 7 T CB -0.022 68.897 68.868 0.084 0.000 0.919 7 T HN 0.090 nan 8.240 nan 0.000 0.468 8 F N 1.874 121.835 119.950 0.018 0.000 2.410 8 F HA 0.666 5.443 4.527 0.417 0.000 0.324 8 F C 0.100 175.985 175.800 0.141 0.000 1.093 8 F CA -1.382 56.622 58.000 0.007 0.000 1.028 8 F CB 0.936 39.905 39.000 -0.051 0.000 1.309 8 F HN 0.763 nan 8.300 nan 0.000 0.499 9 Y N -1.254 119.156 120.300 0.184 0.000 2.504 9 Y HA 0.702 5.503 4.550 0.419 0.000 0.344 9 Y C -0.701 175.295 175.900 0.160 0.000 1.023 9 Y CA -1.806 56.373 58.100 0.131 0.000 1.020 9 Y CB 1.138 39.640 38.460 0.071 0.000 1.282 9 Y HN 0.656 nan 8.280 nan 0.000 0.454 10 R N 2.703 123.320 120.500 0.196 0.000 2.596 10 R HA 0.757 5.348 4.340 0.419 0.000 0.267 10 R C -1.176 175.233 176.300 0.180 0.000 1.026 10 R CA -0.393 55.788 56.100 0.134 0.000 1.087 10 R CB 1.774 32.154 30.300 0.134 0.000 1.132 10 R HN 0.981 nan 8.270 nan 0.000 0.531 11 Q N 1.056 120.965 119.800 0.180 0.000 2.617 11 Q HA 0.093 4.684 4.340 0.419 0.000 0.270 11 Q C -1.975 174.158 176.000 0.222 0.000 0.967 11 Q CA -0.781 55.138 55.803 0.194 0.000 0.887 11 Q CB 1.653 30.516 28.738 0.209 0.000 1.516 11 Q HN 0.831 nan 8.270 nan 0.000 0.395 12 E N 3.673 123.981 120.200 0.179 0.000 2.151 12 E HA 0.458 5.060 4.350 0.419 0.000 0.275 12 E C -1.473 175.230 176.600 0.172 0.000 0.936 12 E CA -0.726 55.792 56.400 0.196 0.000 0.777 12 E CB 1.157 30.937 29.700 0.133 0.000 1.108 12 E HN 0.420 nan 8.360 nan 0.000 0.401 13 L N 4.851 126.219 121.223 0.242 0.000 2.342 13 L HA 0.294 4.885 4.340 0.419 0.000 0.276 13 L C 0.042 177.019 176.870 0.178 0.000 0.997 13 L CA -0.189 54.747 54.840 0.160 0.000 0.838 13 L CB 0.187 42.271 42.059 0.042 0.000 1.224 13 L HN 0.968 nan 8.230 nan 0.000 0.416 14 N N 2.758 121.519 118.700 0.102 0.000 2.725 14 N HA -0.279 4.712 4.740 0.419 0.000 0.249 14 N C 0.537 176.097 175.510 0.084 0.000 1.103 14 N CA 1.128 54.229 53.050 0.085 0.000 0.707 14 N CB -0.419 38.123 38.487 0.092 0.000 1.043 14 N HN 0.653 nan 8.380 nan 0.000 0.553 15 K N -2.912 117.539 120.400 0.086 0.000 3.446 15 K HA -0.159 4.412 4.320 0.419 0.000 0.312 15 K C -1.236 175.410 176.600 0.077 0.000 1.329 15 K CA 1.686 58.013 56.287 0.068 0.000 0.935 15 K CB -1.526 30.997 32.500 0.039 0.000 1.281 15 K HN 0.416 nan 8.250 nan 0.000 0.457 16 T N 1.072 115.711 114.554 0.142 0.000 2.788 16 T HA 0.503 5.104 4.350 0.419 0.000 0.296 16 T C 0.033 174.893 174.700 0.268 0.000 1.009 16 T CA -0.413 61.774 62.100 0.145 0.000 0.949 16 T CB 0.577 69.558 68.868 0.189 0.000 0.946 16 T HN 0.348 nan 8.240 nan 0.000 0.453 17 I N 1.566 122.213 120.570 0.129 0.000 2.696 17 I HA 0.601 5.022 4.170 0.419 0.000 0.284 17 I C -1.363 174.851 176.117 0.162 0.000 1.129 17 I CA -0.156 61.264 61.300 0.200 0.000 1.410 17 I CB 0.632 38.699 38.000 0.112 0.000 1.399 17 I HN 0.575 nan 8.210 nan 0.000 0.579 18 W N 5.244 126.619 121.300 0.125 0.000 2.900 18 W HA 0.482 5.393 4.660 0.417 0.000 0.336 18 W C -0.913 175.653 176.519 0.078 0.000 1.064 18 W CA -0.479 56.979 57.345 0.189 0.000 1.237 18 W CB 1.356 30.899 29.460 0.137 0.000 1.391 18 W HN 0.513 nan 8.180 nan 0.000 0.468 19 E N 3.237 123.597 120.200 0.266 0.000 2.255 19 E HA 0.475 5.076 4.350 0.419 0.000 0.245 19 E C -0.992 175.704 176.600 0.159 0.000 0.909 19 E CA -0.500 55.992 56.400 0.154 0.000 0.747 19 E CB 0.825 30.630 29.700 0.175 0.000 1.215 19 E HN 0.348 nan 8.360 nan 0.000 0.424 20 V N 1.377 121.224 119.914 -0.112 0.000 3.019 20 V HA 0.780 5.151 4.120 0.419 0.000 0.317 20 V C -2.720 172.860 176.094 -0.857 0.000 1.094 20 V CA -2.839 59.178 62.300 -0.472 0.000 1.000 20 V CB 1.540 33.185 31.823 -0.296 0.000 1.060 20 V HN 0.441 nan 8.190 nan 0.000 0.443 21 P HA 0.276 nan 4.420 nan 0.000 0.274 21 P C 0.656 177.736 177.300 -0.368 0.000 1.237 21 P CA -0.160 62.288 63.100 -1.088 0.000 0.793 21 P CB 0.574 31.576 31.700 -1.165 0.000 0.977 22 E N 1.812 121.924 120.200 -0.147 0.000 2.147 22 E HA -0.271 4.330 4.350 0.419 0.000 0.199 22 E C 1.833 178.369 176.600 -0.107 0.000 1.005 22 E CA 1.424 57.830 56.400 0.010 0.000 0.810 22 E CB -0.250 29.418 29.700 -0.054 0.000 0.736 22 E HN 0.519 nan 8.360 nan 0.000 0.460 23 R N 0.438 120.740 120.500 -0.330 0.000 2.170 23 R HA -0.160 4.431 4.340 0.419 0.000 0.242 23 R C 0.196 176.212 176.300 -0.473 0.000 1.145 23 R CA 1.016 56.834 56.100 -0.469 0.000 0.984 23 R CB -0.402 29.480 30.300 -0.698 0.000 0.869 23 R HN 0.122 nan 8.270 nan 0.000 0.455 24 Y N 1.614 121.884 120.300 -0.049 0.000 2.335 24 Y HA 0.354 5.155 4.550 0.418 0.000 0.339 24 Y C 0.106 176.094 175.900 0.147 0.000 0.987 24 Y CA -1.182 56.923 58.100 0.009 0.000 1.140 24 Y CB 1.374 39.816 38.460 -0.029 0.000 1.173 24 Y HN -0.014 nan 8.280 nan 0.000 0.486 25 Q N 1.783 121.755 119.800 0.288 0.000 2.351 25 Q HA 0.251 4.843 4.340 0.419 0.000 0.273 25 Q C -0.040 176.083 176.000 0.206 0.000 1.077 25 Q CA -0.866 55.078 55.803 0.235 0.000 0.843 25 Q CB 1.734 30.589 28.738 0.195 0.000 1.367 25 Q HN 0.757 nan 8.270 nan 0.000 0.449 26 N N 0.855 119.635 118.700 0.134 0.000 2.727 26 N HA -0.170 4.821 4.740 0.419 0.000 0.249 26 N C -0.663 174.877 175.510 0.050 0.000 1.048 26 N CA 0.183 53.281 53.050 0.080 0.000 0.714 26 N CB -0.426 38.104 38.487 0.072 0.000 0.959 26 N HN 0.477 nan 8.380 nan 0.000 0.544 27 L N 0.573 121.812 121.223 0.027 0.000 2.559 27 L HA -0.012 4.580 4.340 0.419 0.000 0.282 27 L C 0.986 177.779 176.870 -0.128 0.000 1.232 27 L CA 1.287 56.059 54.840 -0.113 0.000 0.885 27 L CB 0.696 42.603 42.059 -0.252 0.000 1.131 27 L HN 0.278 nan 8.230 nan 0.000 0.498 28 S N 4.946 120.553 115.700 -0.154 0.000 2.680 28 S HA 0.446 5.168 4.470 0.419 0.000 0.262 28 S C -2.554 171.982 174.600 -0.106 0.000 1.138 28 S CA -1.051 57.089 58.200 -0.101 0.000 1.072 28 S CB 1.706 64.883 63.200 -0.039 0.000 1.097 28 S HN 0.283 nan 8.310 nan 0.000 0.468 29 P HA 0.085 nan 4.420 nan 0.000 0.264 29 P C 0.118 177.417 177.300 -0.002 0.000 1.183 29 P CA -0.008 63.065 63.100 -0.046 0.000 0.763 29 P CB 0.920 32.618 31.700 -0.003 0.000 0.807 30 V N 1.971 121.903 119.914 0.030 0.000 3.350 30 V HA 0.447 4.819 4.120 0.419 0.000 0.246 30 V C 0.662 176.796 176.094 0.067 0.000 1.363 30 V CA 1.221 63.545 62.300 0.041 0.000 1.162 30 V CB 0.636 32.482 31.823 0.039 0.000 0.947 30 V HN 0.792 nan 8.190 nan 0.000 0.454 31 G N -0.631 108.235 108.800 0.109 0.000 2.601 31 G HA2 0.593 4.805 3.960 0.419 0.000 0.291 31 G HA3 0.593 4.805 3.960 0.419 0.000 0.291 31 G C -1.086 173.940 174.900 0.210 0.000 1.456 31 G CA 0.426 45.613 45.100 0.146 0.000 0.804 31 G HN 0.664 nan 8.290 nan 0.000 0.499 32 S N -1.224 114.606 115.700 0.217 0.000 2.656 32 S HA 0.945 5.666 4.470 0.419 0.000 0.265 32 S C 0.024 174.674 174.600 0.082 0.000 1.110 32 S CA 0.619 58.862 58.200 0.071 0.000 0.821 32 S CB 1.223 64.403 63.200 -0.033 0.000 1.099 32 S HN 2.686 nan 8.310 nan 0.000 0.471 33 G N 0.592 109.276 108.800 -0.195 0.000 2.600 33 G HA2 0.636 4.847 3.960 0.419 0.000 0.103 33 G HA3 0.636 4.847 3.960 0.419 0.000 0.103 33 G C 0.813 175.595 174.900 -0.197 0.000 1.090 33 G CA 0.485 45.543 45.100 -0.070 0.000 1.090 33 G HN 1.628 nan 8.290 nan 0.000 0.500 34 A N -0.436 122.349 122.820 -0.058 0.000 1.841 34 A HA 0.167 4.738 4.320 0.419 0.000 0.214 34 A C 2.279 179.776 177.584 -0.144 0.000 1.195 34 A CA 2.690 54.686 52.037 -0.067 0.000 0.611 34 A CB -1.381 17.623 19.000 0.007 0.000 0.835 34 A HN 1.525 nan 8.150 nan 0.000 0.443 35 Y N -1.236 118.998 120.300 -0.111 0.000 2.181 35 Y HA 0.181 4.982 4.550 0.419 0.000 0.284 35 Y C 1.174 176.971 175.900 -0.170 0.000 1.179 35 Y CA 0.654 58.661 58.100 -0.154 0.000 1.179 35 Y CB -0.826 37.549 38.460 -0.142 0.000 0.973 35 Y HN 0.708 nan 8.280 nan 0.000 0.519 36 G N -0.925 107.278 108.800 -0.994 0.000 2.288 36 G HA2 0.327 4.538 3.960 0.419 0.000 0.227 36 G HA3 0.327 4.538 3.960 0.419 0.000 0.227 36 G C -1.320 172.982 174.900 -0.998 0.000 1.339 36 G CA -0.455 44.187 45.100 -0.763 0.000 1.057 36 G HN 0.534 nan 8.290 nan 0.000 0.470 37 S N -1.493 113.949 115.700 -0.430 0.000 2.564 37 S HA 0.762 5.483 4.470 0.419 0.000 0.274 37 S C -0.978 173.811 174.600 0.315 0.000 1.124 37 S CA -0.587 57.583 58.200 -0.051 0.000 0.869 37 S CB 2.149 65.422 63.200 0.121 0.000 1.105 37 S HN 1.264 nan 8.310 nan 0.000 0.472 38 V N 1.037 121.177 119.914 0.377 0.000 2.540 38 V HA 0.508 4.880 4.120 0.419 0.000 0.302 38 V C -0.625 175.582 176.094 0.188 0.000 1.035 38 V CA -0.576 61.927 62.300 0.338 0.000 0.873 38 V CB 1.359 33.316 31.823 0.224 0.000 0.992 38 V HN 1.088 nan 8.190 nan 0.000 0.428 39 C N 3.782 123.107 119.300 0.042 0.000 2.379 39 C HA 0.799 5.511 4.460 0.419 0.000 0.323 39 C C 0.849 175.791 174.990 -0.080 0.000 1.262 39 C CA -0.896 58.014 59.018 -0.180 0.000 1.581 39 C CB 0.993 28.358 27.740 -0.625 0.000 2.221 39 C HN 1.008 nan 8.230 nan 0.000 0.497 40 A N 2.594 125.386 122.820 -0.048 0.000 2.488 40 A HA 0.650 5.222 4.320 0.419 0.000 0.249 40 A C 0.210 177.791 177.584 -0.006 0.000 1.083 40 A CA 0.258 52.292 52.037 -0.005 0.000 0.768 40 A CB 0.135 19.146 19.000 0.019 0.000 1.017 40 A HN 1.402 nan 8.150 nan 0.000 0.496 41 A N 1.660 124.503 122.820 0.038 0.000 2.527 41 A HA 0.737 5.308 4.320 0.419 0.000 0.293 41 A C -1.102 176.599 177.584 0.195 0.000 1.117 41 A CA -0.494 51.600 52.037 0.096 0.000 0.723 41 A CB 0.962 20.000 19.000 0.062 0.000 1.313 41 A HN 1.339 nan 8.150 nan 0.000 0.411 42 F N 1.333 121.351 119.950 0.113 0.000 2.427 42 F HA 0.542 5.321 4.527 0.421 0.000 0.346 42 F C -0.379 175.522 175.800 0.169 0.000 1.120 42 F CA -0.663 57.408 58.000 0.119 0.000 1.033 42 F CB 1.388 40.431 39.000 0.072 0.000 1.126 42 F HN 0.531 nan 8.300 nan 0.000 0.462 43 D N 4.042 124.021 120.400 -0.701 0.000 2.443 43 D HA 0.116 5.008 4.640 0.419 0.000 0.221 43 D C 1.127 176.950 176.300 -0.796 0.000 1.097 43 D CA -0.078 53.648 54.000 -0.457 0.000 0.865 43 D CB 1.164 41.889 40.800 -0.126 0.000 1.034 43 D HN 0.672 nan 8.370 nan 0.000 0.511 44 T N 1.253 115.556 114.554 -0.417 0.000 2.881 44 T HA -0.208 4.394 4.350 0.419 0.000 0.270 44 T C 1.599 176.203 174.700 -0.160 0.000 1.068 44 T CA 1.040 63.071 62.100 -0.114 0.000 1.131 44 T CB -0.087 68.799 68.868 0.030 0.000 0.871 44 T HN 0.407 nan 8.240 nan 0.000 0.479 45 K N 1.614 121.868 120.400 -0.244 0.000 2.366 45 K HA -0.009 4.563 4.320 0.419 0.000 0.198 45 K C 1.741 178.226 176.600 -0.193 0.000 1.044 45 K CA 1.349 57.522 56.287 -0.190 0.000 0.973 45 K CB 0.047 32.425 32.500 -0.203 0.000 0.767 45 K HN 0.572 nan 8.250 nan 0.000 0.475 46 T N -5.007 109.384 114.554 -0.271 0.000 3.087 46 T HA 0.249 4.850 4.350 0.419 0.000 0.283 46 T C 1.093 175.512 174.700 -0.469 0.000 0.956 46 T CA 0.300 62.190 62.100 -0.349 0.000 0.894 46 T CB 0.767 69.407 68.868 -0.378 0.000 1.160 46 T HN 0.239 nan 8.240 nan 0.000 0.532 47 G N 1.369 109.988 108.800 -0.302 0.000 2.189 47 G HA2 -0.269 3.942 3.960 0.419 0.000 0.267 47 G HA3 -0.269 3.942 3.960 0.419 0.000 0.267 47 G C -0.056 174.916 174.900 0.120 0.000 0.975 47 G CA 0.609 45.720 45.100 0.017 0.000 0.644 47 G HN 0.819 nan 8.290 nan 0.000 0.537 48 H N -0.369 118.585 119.070 -0.193 0.000 2.482 48 H HA 0.551 5.358 4.556 0.417 0.000 0.344 48 H C 0.610 175.860 175.328 -0.130 0.000 1.151 48 H CA -0.932 55.084 56.048 -0.054 0.000 1.300 48 H CB 0.955 30.720 29.762 0.005 0.000 1.494 48 H HN 0.114 nan 8.280 nan 0.000 0.542 49 R N 1.809 122.425 120.500 0.193 0.000 2.308 49 R HA 0.286 4.877 4.340 0.419 0.000 0.305 49 R C -0.655 175.716 176.300 0.118 0.000 1.053 49 R CA -0.434 55.771 56.100 0.176 0.000 0.957 49 R CB 0.758 31.188 30.300 0.217 0.000 1.022 49 R HN 0.462 nan 8.270 nan 0.000 0.461 50 V N -0.340 119.625 119.914 0.084 0.000 3.158 50 V HA 0.919 5.290 4.120 0.419 0.000 0.311 50 V C -1.048 175.060 176.094 0.024 0.000 1.181 50 V CA -1.084 61.243 62.300 0.045 0.000 1.054 50 V CB 1.995 33.816 31.823 -0.003 0.000 1.085 50 V HN 0.792 nan 8.190 nan 0.000 0.446 51 A N 1.097 123.921 122.820 0.008 0.000 2.318 51 A HA 0.844 5.415 4.320 0.419 0.000 0.324 51 A C -0.761 176.817 177.584 -0.011 0.000 1.170 51 A CA -0.637 51.407 52.037 0.011 0.000 0.810 51 A CB 1.414 20.434 19.000 0.032 0.000 1.198 51 A HN 1.370 nan 8.150 nan 0.000 0.484 52 V N 2.946 122.875 119.914 0.024 0.000 2.357 52 V HA 0.409 4.780 4.120 0.419 0.000 0.284 52 V C 0.067 176.332 176.094 0.284 0.000 1.018 52 V CA -0.529 61.831 62.300 0.100 0.000 0.841 52 V CB 1.332 33.236 31.823 0.135 0.000 0.991 52 V HN 0.904 nan 8.190 nan 0.000 0.437 53 K N 4.662 125.162 120.400 0.166 0.000 2.307 53 K HA 0.492 5.063 4.320 0.419 0.000 0.263 53 K C -0.387 176.170 176.600 -0.073 0.000 0.973 53 K CA -0.670 55.699 56.287 0.136 0.000 0.846 53 K CB 1.125 33.654 32.500 0.048 0.000 1.100 53 K HN 0.631 nan 8.250 nan 0.000 0.438 54 K N 6.267 126.498 120.400 -0.282 0.000 2.253 54 K HA 0.232 4.803 4.320 0.419 0.000 0.277 54 K C -0.603 175.637 176.600 -0.600 0.000 1.053 54 K CA -0.565 55.219 56.287 -0.838 0.000 0.892 54 K CB 0.594 32.197 32.500 -1.495 0.000 1.102 54 K HN 0.601 nan 8.250 nan 0.000 0.469 55 L N 3.029 123.924 121.223 -0.547 0.000 2.461 55 L HA -0.000 4.591 4.340 0.419 0.000 0.272 55 L C 1.605 178.221 176.870 -0.424 0.000 1.197 55 L CA -0.082 54.519 54.840 -0.397 0.000 0.836 55 L CB 1.244 43.080 42.059 -0.373 0.000 1.105 55 L HN 0.864 nan 8.230 nan 0.000 0.477 56 S N 2.021 117.519 115.700 -0.337 0.000 2.374 56 S HA 0.016 4.737 4.470 0.419 0.000 0.207 56 S C 0.902 175.351 174.600 -0.251 0.000 1.042 56 S CA 0.883 58.902 58.200 -0.303 0.000 1.034 56 S CB 0.144 63.200 63.200 -0.239 0.000 1.018 56 S HN 0.608 nan 8.310 nan 0.000 0.419 57 R N 1.191 121.605 120.500 -0.144 0.000 2.724 57 R HA 0.273 4.864 4.340 0.419 0.000 0.284 57 R C -2.309 173.930 176.300 -0.102 0.000 1.481 57 R CA -1.598 54.436 56.100 -0.110 0.000 1.652 57 R CB 1.211 31.473 30.300 -0.064 0.000 1.175 57 R HN 0.421 nan 8.270 nan 0.000 0.613 58 P HA -0.147 nan 4.420 nan 0.000 0.217 58 P C 0.173 176.979 177.300 -0.823 0.000 1.148 58 P CA 1.414 64.056 63.100 -0.764 0.000 0.828 58 P CB 0.151 31.084 31.700 -1.279 0.000 0.783 59 F N -1.272 118.639 119.950 -0.065 0.000 2.841 59 F HA 0.344 5.119 4.527 0.414 0.000 0.358 59 F C 1.969 177.729 175.800 -0.065 0.000 1.261 59 F CA -0.660 57.311 58.000 -0.049 0.000 1.233 59 F CB -0.592 38.344 39.000 -0.107 0.000 1.008 59 F HN -0.147 nan 8.300 nan 0.000 0.507 60 Q N 1.009 120.792 119.800 -0.028 0.000 2.297 60 Q HA -0.008 4.583 4.340 0.419 0.000 0.204 60 Q C 0.487 176.401 176.000 -0.144 0.000 0.962 60 Q CA 1.036 56.744 55.803 -0.159 0.000 0.879 60 Q CB 0.426 28.928 28.738 -0.395 0.000 0.947 60 Q HN 0.478 nan 8.270 nan 0.000 0.462 61 S N -1.960 113.696 115.700 -0.074 0.000 2.688 61 S HA 0.210 4.931 4.470 0.419 0.000 0.275 61 S C 0.488 175.152 174.600 0.106 0.000 1.175 61 S CA -0.876 57.320 58.200 -0.007 0.000 0.818 61 S CB 0.279 63.440 63.200 -0.066 0.000 1.157 61 S HN 0.130 nan 8.310 nan 0.000 0.482 62 I N 1.304 121.944 120.570 0.117 0.000 2.252 62 I HA -0.079 4.343 4.170 0.419 0.000 0.245 62 I C 2.058 178.230 176.117 0.093 0.000 1.102 62 I CA 1.939 63.347 61.300 0.181 0.000 1.385 62 I CB -0.885 37.236 38.000 0.201 0.000 1.064 62 I HN 0.847 nan 8.210 nan 0.000 0.414 63 I N -0.570 120.048 120.570 0.080 0.000 2.226 63 I HA -0.276 4.145 4.170 0.419 0.000 0.245 63 I C 2.452 178.585 176.117 0.027 0.000 1.100 63 I CA 1.690 63.011 61.300 0.036 0.000 1.374 63 I CB -1.102 36.938 38.000 0.067 0.000 1.057 63 I HN 0.105 nan 8.210 nan 0.000 0.413 64 H N 1.505 120.534 119.070 -0.069 0.000 2.290 64 H HA 0.018 4.826 4.556 0.420 0.000 0.298 64 H C 2.403 177.659 175.328 -0.119 0.000 1.087 64 H CA 2.053 58.038 56.048 -0.105 0.000 1.291 64 H CB -0.649 29.052 29.762 -0.102 0.000 1.369 64 H HN 0.503 nan 8.280 nan 0.000 0.492 65 A N 0.554 123.449 122.820 0.125 0.000 1.933 65 A HA -0.214 4.357 4.320 0.419 0.000 0.218 65 A C 2.232 179.785 177.584 -0.052 0.000 1.175 65 A CA 1.881 54.048 52.037 0.217 0.000 0.628 65 A CB -0.445 18.823 19.000 0.446 0.000 0.814 65 A HN 0.404 nan 8.150 nan 0.000 0.444 66 K N -0.815 119.337 120.400 -0.412 0.000 2.103 66 K HA -0.166 4.405 4.320 0.419 0.000 0.204 66 K C 2.301 178.688 176.600 -0.355 0.000 1.052 66 K CA 1.358 57.127 56.287 -0.864 0.000 0.945 66 K CB -0.101 31.805 32.500 -0.990 0.000 0.722 66 K HN 0.286 nan 8.250 nan 0.000 0.443 67 R N 0.744 121.110 120.500 -0.224 0.000 2.092 67 R HA -0.042 4.549 4.340 0.419 0.000 0.231 67 R C 1.774 177.980 176.300 -0.156 0.000 1.119 67 R CA 2.190 58.191 56.100 -0.165 0.000 0.970 67 R CB -0.999 29.186 30.300 -0.192 0.000 0.864 67 R HN 0.148 nan 8.270 nan 0.000 0.440 68 T N 0.216 114.674 114.554 -0.161 0.000 2.652 68 T HA -0.213 4.388 4.350 0.419 0.000 0.267 68 T C 1.481 176.162 174.700 -0.032 0.000 1.039 68 T CA 1.807 63.821 62.100 -0.143 0.000 1.153 68 T CB -0.669 68.057 68.868 -0.237 0.000 0.863 68 T HN 0.413 nan 8.240 nan 0.000 0.428 69 Y N 2.117 122.363 120.300 -0.090 0.000 2.128 69 Y HA -0.224 4.588 4.550 0.437 0.000 0.284 69 Y C 2.793 178.548 175.900 -0.241 0.000 1.154 69 Y CA 1.853 59.889 58.100 -0.106 0.000 1.149 69 Y CB -0.142 38.257 38.460 -0.100 0.000 0.976 69 Y HN -0.002 nan 8.280 nan 0.000 0.505 70 R N 0.556 120.897 120.500 -0.265 0.000 2.080 70 R HA -0.273 4.319 4.340 0.419 0.000 0.236 70 R C 2.359 178.585 176.300 -0.125 0.000 1.137 70 R CA 2.212 58.228 56.100 -0.139 0.000 0.943 70 R CB -0.558 29.816 30.300 0.123 0.000 0.846 70 R HN 0.564 nan 8.270 nan 0.000 0.431 71 E N 0.427 120.543 120.200 -0.141 0.000 2.038 71 E HA -0.228 4.373 4.350 0.419 0.000 0.195 71 E C 2.173 178.684 176.600 -0.148 0.000 1.000 71 E CA 1.438 57.740 56.400 -0.164 0.000 0.803 71 E CB -0.218 29.372 29.700 -0.183 0.000 0.750 71 E HN 0.422 nan 8.360 nan 0.000 0.448 72 L N 0.476 121.611 121.223 -0.146 0.000 2.012 72 L HA -0.229 4.363 4.340 0.419 0.000 0.210 72 L C 2.673 179.481 176.870 -0.103 0.000 1.073 72 L CA 1.386 56.160 54.840 -0.111 0.000 0.748 72 L CB -0.285 41.735 42.059 -0.065 0.000 0.891 72 L HN 0.232 nan 8.230 nan 0.000 0.431 73 R N -0.585 119.780 120.500 -0.225 0.000 2.081 73 R HA -0.162 4.429 4.340 0.419 0.000 0.235 73 R C 2.075 178.454 176.300 0.131 0.000 1.131 73 R CA 0.970 57.011 56.100 -0.098 0.000 0.960 73 R CB -0.871 29.240 30.300 -0.316 0.000 0.856 73 R HN 0.278 nan 8.270 nan 0.000 0.436 74 L N 1.013 122.276 121.223 0.066 0.000 1.989 74 L HA -0.144 4.447 4.340 0.419 0.000 0.211 74 L C 2.416 179.372 176.870 0.144 0.000 1.071 74 L CA 1.555 56.413 54.840 0.030 0.000 0.749 74 L CB -1.024 41.026 42.059 -0.016 0.000 0.890 74 L HN 0.134 nan 8.230 nan 0.000 0.431 75 L N -1.115 120.155 121.223 0.078 0.000 2.093 75 L HA -0.232 4.359 4.340 0.419 0.000 0.208 75 L C 2.400 179.370 176.870 0.168 0.000 1.085 75 L CA 1.124 56.034 54.840 0.117 0.000 0.755 75 L CB -0.392 41.671 42.059 0.006 0.000 0.904 75 L HN 0.244 nan 8.230 nan 0.000 0.435 76 K N -1.289 119.214 120.400 0.172 0.000 2.362 76 K HA -0.204 4.367 4.320 0.419 0.000 0.200 76 K C 1.874 178.633 176.600 0.266 0.000 1.046 76 K CA 0.850 57.291 56.287 0.256 0.000 0.952 76 K CB -0.049 32.609 32.500 0.263 0.000 0.753 76 K HN 0.298 nan 8.250 nan 0.000 0.466 77 H N -0.215 118.950 119.070 0.159 0.000 2.431 77 H HA 0.136 4.944 4.556 0.420 0.000 0.295 77 H C 0.118 175.548 175.328 0.169 0.000 1.038 77 H CA 0.418 56.556 56.048 0.151 0.000 1.360 77 H CB 0.366 30.165 29.762 0.062 0.000 1.433 77 H HN -0.118 nan 8.280 nan 0.000 0.536 78 M N 2.240 121.921 119.600 0.135 0.000 2.292 78 M HA 0.116 4.848 4.480 0.419 0.000 0.342 78 M C -0.630 175.709 176.300 0.065 0.000 1.538 78 M CA 0.559 55.947 55.300 0.148 0.000 1.163 78 M CB 0.104 32.795 32.600 0.152 0.000 1.823 78 M HN 0.182 nan 8.290 nan 0.000 0.462 79 K N 3.425 123.844 120.400 0.033 0.000 2.540 79 K HA 0.416 4.987 4.320 0.419 0.000 0.218 79 K C -1.016 175.425 176.600 -0.264 0.000 1.017 79 K CA -0.340 55.914 56.287 -0.056 0.000 1.029 79 K CB 1.114 33.619 32.500 0.008 0.000 1.348 79 K HN 0.675 nan 8.250 nan 0.000 0.508 80 H N -0.261 118.531 119.070 -0.463 0.000 3.079 80 H HA 0.086 4.891 4.556 0.414 0.000 0.356 80 H C 0.062 175.183 175.328 -0.345 0.000 1.221 80 H CA -0.449 55.246 56.048 -0.588 0.000 1.185 80 H CB 1.600 30.642 29.762 -1.199 0.000 1.882 80 H HN 0.263 nan 8.280 nan 0.000 0.543 81 E N 1.471 121.434 120.200 -0.395 0.000 2.153 81 E HA -0.099 4.502 4.350 0.419 0.000 0.194 81 E C 0.295 176.847 176.600 -0.080 0.000 0.988 81 E CA 1.502 57.770 56.400 -0.219 0.000 0.811 81 E CB 0.022 29.569 29.700 -0.255 0.000 0.746 81 E HN 0.561 nan 8.360 nan 0.000 0.466 82 N N -0.348 118.426 118.700 0.123 0.000 2.251 82 N HA 0.151 5.142 4.740 0.419 0.000 0.217 82 N C -1.281 174.169 175.510 -0.100 0.000 1.124 82 N CA -0.103 52.938 53.050 -0.016 0.000 0.843 82 N CB 1.218 39.669 38.487 -0.059 0.000 1.024 82 N HN -0.138 nan 8.380 nan 0.000 0.501 83 V N 1.201 121.058 119.914 -0.095 0.000 2.623 83 V HA 0.300 4.671 4.120 0.419 0.000 0.304 83 V C -0.125 175.976 176.094 0.013 0.000 1.054 83 V CA -1.004 61.212 62.300 -0.139 0.000 0.882 83 V CB 1.924 33.524 31.823 -0.371 0.000 1.002 83 V HN 0.031 nan 8.190 nan 0.000 0.424 84 I N 3.988 124.650 120.570 0.154 0.000 2.775 84 I HA 0.449 4.870 4.170 0.419 0.000 0.290 84 I C 1.022 177.272 176.117 0.222 0.000 1.203 84 I CA 1.560 62.972 61.300 0.187 0.000 1.433 84 I CB 0.694 38.803 38.000 0.182 0.000 1.354 84 I HN 0.820 nan 8.210 nan 0.000 0.579 85 G N 6.041 114.951 108.800 0.184 0.000 3.105 85 G HA2 0.569 4.780 3.960 0.419 0.000 0.277 85 G HA3 0.569 4.780 3.960 0.419 0.000 0.277 85 G C -1.444 173.535 174.900 0.132 0.000 1.375 85 G CA -0.781 44.422 45.100 0.172 0.000 0.962 85 G HN 0.451 nan 8.290 nan 0.000 0.541 86 L N 1.342 122.647 121.223 0.137 0.000 2.265 86 L HA 0.368 4.960 4.340 0.419 0.000 0.289 86 L C 0.931 177.889 176.870 0.148 0.000 1.033 86 L CA -0.550 54.338 54.840 0.080 0.000 0.814 86 L CB 1.558 43.656 42.059 0.066 0.000 1.203 86 L HN 0.485 nan 8.230 nan 0.000 0.423 87 L N 2.286 123.524 121.223 0.025 0.000 2.127 87 L HA 0.106 4.697 4.340 0.419 0.000 0.203 87 L C 0.133 177.122 176.870 0.199 0.000 1.080 87 L CA 0.961 55.843 54.840 0.070 0.000 0.768 87 L CB 0.105 42.116 42.059 -0.081 0.000 0.924 87 L HN 0.613 nan 8.230 nan 0.000 0.444 88 D N -1.868 118.518 120.400 -0.024 0.000 2.654 88 D HA 0.393 5.285 4.640 0.419 0.000 0.231 88 D C -1.611 174.476 176.300 -0.356 0.000 1.239 88 D CA -0.199 53.742 54.000 -0.099 0.000 0.790 88 D CB 2.792 43.739 40.800 0.244 0.000 1.480 88 D HN -0.257 nan 8.370 nan 0.000 0.442 89 V N 3.584 123.235 119.914 -0.439 0.000 2.686 89 V HA 0.891 5.262 4.120 0.419 0.000 0.306 89 V C -1.650 174.459 176.094 0.024 0.000 1.065 89 V CA -0.484 61.638 62.300 -0.297 0.000 0.894 89 V CB 1.077 32.670 31.823 -0.383 0.000 1.004 89 V HN 0.505 nan 8.190 nan 0.000 0.424 90 F N 2.679 122.692 119.950 0.106 0.000 2.643 90 F HA 0.924 5.703 4.527 0.420 0.000 0.314 90 F C -0.641 175.378 175.800 0.365 0.000 1.096 90 F CA -0.708 57.420 58.000 0.213 0.000 0.953 90 F CB 1.818 40.937 39.000 0.199 0.000 1.345 90 F HN 0.558 nan 8.300 nan 0.000 0.468 91 T N 1.282 116.241 114.554 0.676 0.000 2.912 91 T HA 0.473 5.074 4.350 0.419 0.000 0.299 91 T C -2.240 172.737 174.700 0.461 0.000 1.052 91 T CA -1.878 60.604 62.100 0.636 0.000 0.996 91 T CB 1.881 71.124 68.868 0.625 0.000 1.070 91 T HN 0.496 nan 8.240 nan 0.000 0.465 92 P HA 0.070 nan 4.420 nan 0.000 0.216 92 P C 0.487 177.687 177.300 -0.166 0.000 1.150 92 P CA 0.453 63.332 63.100 -0.369 0.000 0.837 92 P CB -0.406 31.201 31.700 -0.154 0.000 0.786 93 A N 1.077 123.967 122.820 0.117 0.000 2.583 93 A HA -0.121 4.451 4.320 0.419 0.000 0.249 93 A C 1.454 179.115 177.584 0.128 0.000 1.035 93 A CA 0.429 52.566 52.037 0.165 0.000 0.777 93 A CB -0.424 18.803 19.000 0.378 0.000 0.942 93 A HN 0.110 nan 8.150 nan 0.000 0.516 94 R N 0.899 121.437 120.500 0.064 0.000 2.280 94 R HA 0.056 4.647 4.340 0.419 0.000 0.195 94 R C 0.484 176.851 176.300 0.112 0.000 0.935 94 R CA 1.020 57.163 56.100 0.071 0.000 1.033 94 R CB 0.050 30.365 30.300 0.024 0.000 0.964 94 R HN 0.922 nan 8.270 nan 0.000 0.489 95 S N -1.801 113.944 115.700 0.075 0.000 2.651 95 S HA 0.195 4.916 4.470 0.419 0.000 0.279 95 S C 0.715 175.109 174.600 -0.344 0.000 1.148 95 S CA -0.918 57.284 58.200 0.004 0.000 0.837 95 S CB 1.285 64.471 63.200 -0.023 0.000 1.138 95 S HN 0.028 nan 8.310 nan 0.000 0.478 96 L N 0.816 121.654 121.223 -0.641 0.000 2.051 96 L HA -0.185 4.406 4.340 0.419 0.000 0.214 96 L C 2.265 178.906 176.870 -0.380 0.000 1.076 96 L CA 2.233 56.521 54.840 -0.920 0.000 0.758 96 L CB -0.640 41.123 42.059 -0.493 0.000 0.890 96 L HN 0.863 nan 8.230 nan 0.000 0.433 97 E N -0.272 119.802 120.200 -0.209 0.000 2.153 97 E HA -0.202 4.399 4.350 0.419 0.000 0.194 97 E C 2.079 178.635 176.600 -0.073 0.000 0.988 97 E CA 1.105 57.437 56.400 -0.113 0.000 0.811 97 E CB -0.050 29.605 29.700 -0.075 0.000 0.746 97 E HN 0.479 nan 8.360 nan 0.000 0.466 98 E N -0.234 119.935 120.200 -0.052 0.000 2.250 98 E HA -0.021 4.580 4.350 0.419 0.000 0.192 98 E C 0.153 176.793 176.600 0.066 0.000 0.986 98 E CA -0.168 56.234 56.400 0.003 0.000 0.849 98 E CB -0.179 29.531 29.700 0.016 0.000 0.797 98 E HN 0.183 nan 8.360 nan 0.000 0.482 99 F N 2.489 122.361 119.950 -0.131 0.000 2.460 99 F HA -0.176 4.601 4.527 0.416 0.000 0.413 99 F C 0.842 176.653 175.800 0.019 0.000 0.967 99 F CA 0.758 58.723 58.000 -0.058 0.000 1.122 99 F CB -0.109 38.753 39.000 -0.229 0.000 0.927 99 F HN -0.111 nan 8.300 nan 0.000 0.527 100 N N 1.906 120.560 118.700 -0.077 0.000 1.938 100 N HA 0.082 5.073 4.740 0.419 0.000 0.225 100 N C -1.711 173.752 175.510 -0.078 0.000 1.400 100 N CA -0.166 52.844 53.050 -0.067 0.000 0.772 100 N CB 0.344 38.824 38.487 -0.011 0.000 1.124 100 N HN 0.435 nan 8.380 nan 0.000 0.513 101 D N 0.312 120.684 120.400 -0.048 0.000 2.934 101 D HA 0.378 5.270 4.640 0.419 0.000 0.230 101 D C -1.127 175.214 176.300 0.069 0.000 1.204 101 D CA -0.253 53.702 54.000 -0.075 0.000 0.873 101 D CB 2.847 43.657 40.800 0.018 0.000 1.645 101 D HN -0.238 nan 8.370 nan 0.000 0.502 102 V N 2.523 122.334 119.914 -0.172 0.000 2.531 102 V HA 0.436 4.807 4.120 0.419 0.000 0.301 102 V C -1.149 174.723 176.094 -0.370 0.000 1.034 102 V CA -0.722 61.536 62.300 -0.070 0.000 0.865 102 V CB 1.300 33.080 31.823 -0.072 0.000 0.995 102 V HN 0.394 nan 8.190 nan 0.000 0.424 103 Y N 4.468 124.544 120.300 -0.372 0.000 2.376 103 Y HA 0.732 5.532 4.550 0.417 0.000 0.340 103 Y C -0.155 175.371 175.900 -0.624 0.000 0.965 103 Y CA -0.843 56.890 58.100 -0.612 0.000 1.078 103 Y CB 1.793 39.589 38.460 -1.107 0.000 1.193 103 Y HN 0.442 nan 8.280 nan 0.000 0.452 104 L N 3.800 124.861 121.223 -0.270 0.000 2.334 104 L HA 0.825 5.416 4.340 0.419 0.000 0.276 104 L C -0.919 175.849 176.870 -0.171 0.000 1.014 104 L CA -1.094 53.610 54.840 -0.226 0.000 0.815 104 L CB 1.750 43.709 42.059 -0.167 0.000 1.268 104 L HN 0.308 nan 8.230 nan 0.000 0.428 105 V N 1.251 121.069 119.914 -0.161 0.000 2.588 105 V HA 0.708 5.080 4.120 0.419 0.000 0.304 105 V C -0.207 175.832 176.094 -0.092 0.000 1.042 105 V CA -0.348 61.878 62.300 -0.122 0.000 0.877 105 V CB 2.024 33.774 31.823 -0.121 0.000 0.996 105 V HN 0.858 nan 8.190 nan 0.000 0.425 106 T N 1.620 116.132 114.554 -0.070 0.000 2.787 106 T HA 0.540 5.142 4.350 0.419 0.000 0.297 106 T C -1.125 173.554 174.700 -0.035 0.000 1.221 106 T CA -0.602 61.464 62.100 -0.057 0.000 1.006 106 T CB 1.116 70.006 68.868 0.035 0.000 1.328 106 T HN 0.815 nan 8.240 nan 0.000 0.509 107 H N 1.100 120.191 119.070 0.035 0.000 2.732 107 H HA 0.464 5.269 4.556 0.415 0.000 0.351 107 H C 0.091 175.432 175.328 0.022 0.000 1.090 107 H CA -0.647 55.421 56.048 0.033 0.000 1.431 107 H CB 0.066 29.841 29.762 0.021 0.000 1.447 107 H HN 0.324 nan 8.280 nan 0.000 0.582 108 L N 2.807 124.119 121.223 0.148 0.000 2.416 108 L HA 0.155 4.746 4.340 0.419 0.000 0.272 108 L C -0.583 176.331 176.870 0.074 0.000 1.161 108 L CA 0.123 55.018 54.840 0.091 0.000 0.845 108 L CB 0.093 42.200 42.059 0.081 0.000 1.119 108 L HN 0.557 nan 8.230 nan 0.000 0.464 109 M N 3.430 123.060 119.600 0.050 0.000 2.578 109 M HA 0.354 5.085 4.480 0.419 0.000 0.321 109 M C 1.155 177.469 176.300 0.024 0.000 1.182 109 M CA -0.212 55.105 55.300 0.027 0.000 0.965 109 M CB 1.093 33.701 32.600 0.014 0.000 1.694 109 M HN 0.722 nan 8.290 nan 0.000 0.461 110 G N 1.043 109.854 108.800 0.017 0.000 2.424 110 G HA2 0.302 4.513 3.960 0.419 0.000 0.214 110 G HA3 0.302 4.513 3.960 0.419 0.000 0.214 110 G C 0.341 175.249 174.900 0.013 0.000 1.202 110 G CA 1.035 46.146 45.100 0.018 0.000 0.793 110 G HN 0.824 nan 8.290 nan 0.000 0.534 111 A N -0.660 122.163 122.820 0.006 0.000 2.594 111 A HA 0.619 5.190 4.320 0.419 0.000 0.307 111 A C -1.565 176.012 177.584 -0.011 0.000 1.203 111 A CA 0.173 52.211 52.037 0.000 0.000 0.644 111 A CB 0.650 19.651 19.000 0.003 0.000 1.349 111 A HN 0.370 nan 8.150 nan 0.000 0.510 112 D N -1.302 119.088 120.400 -0.017 0.000 2.592 112 D HA 0.459 5.350 4.640 0.419 0.000 0.259 112 D C 0.553 176.834 176.300 -0.031 0.000 1.144 112 D CA -0.671 53.310 54.000 -0.032 0.000 1.080 112 D CB 0.496 41.271 40.800 -0.043 0.000 1.225 112 D HN 0.277 nan 8.370 nan 0.000 0.619 113 L N 0.033 121.228 121.223 -0.047 0.000 2.395 113 L HA -0.016 4.575 4.340 0.419 0.000 0.218 113 L C 1.524 178.378 176.870 -0.025 0.000 1.130 113 L CA 0.569 55.384 54.840 -0.041 0.000 0.826 113 L CB -0.539 41.481 42.059 -0.065 0.000 0.941 113 L HN 0.423 nan 8.230 nan 0.000 0.451 114 N N 1.089 119.774 118.700 -0.026 0.000 2.043 114 N HA -0.187 4.804 4.740 0.419 0.000 0.193 114 N C 0.546 176.061 175.510 0.008 0.000 1.037 114 N CA 1.648 54.699 53.050 0.001 0.000 0.851 114 N CB -0.141 38.346 38.487 0.001 0.000 1.027 114 N HN 0.572 nan 8.380 nan 0.000 0.422 115 N N 0.795 119.496 118.700 0.001 0.000 2.635 115 N HA 0.315 5.306 4.740 0.419 0.000 0.307 115 N C -0.359 175.151 175.510 -0.000 0.000 1.433 115 N CA -0.034 53.019 53.050 0.004 0.000 0.973 115 N CB 0.976 39.467 38.487 0.006 0.000 1.304 115 N HN 0.276 nan 8.380 nan 0.000 0.507 119 C N 2.882 122.094 119.300 -0.147 0.000 2.705 119 C HA 0.315 5.026 4.460 0.419 0.000 0.382 119 C C 1.957 176.914 174.990 -0.055 0.000 1.322 119 C CA -0.342 58.622 59.018 -0.090 0.000 2.290 119 C CB 0.120 27.799 27.740 -0.102 0.000 2.650 119 C HN 0.709 nan 8.230 nan 0.000 0.695 120 Q N 0.258 120.040 119.800 -0.030 0.000 2.137 120 Q HA -0.039 4.552 4.340 0.419 0.000 0.198 120 Q C 0.265 176.259 176.000 -0.011 0.000 0.960 120 Q CA 1.221 57.015 55.803 -0.015 0.000 0.847 120 Q CB 0.061 28.794 28.738 -0.008 0.000 0.915 120 Q HN 0.606 nan 8.270 nan 0.000 0.448 121 K N 1.777 122.170 120.400 -0.011 0.000 2.231 121 K HA 0.154 4.725 4.320 0.419 0.000 0.255 121 K C 0.619 177.215 176.600 -0.007 0.000 1.108 121 K CA -0.060 56.227 56.287 0.000 0.000 0.997 121 K CB 0.386 32.891 32.500 0.009 0.000 1.549 121 K HN 0.186 nan 8.250 nan 0.000 0.419 122 L N 1.066 122.285 121.223 -0.007 0.000 2.357 122 L HA -0.192 4.399 4.340 0.419 0.000 0.220 122 L C -0.421 176.466 176.870 0.030 0.000 1.123 122 L CA 1.388 56.214 54.840 -0.025 0.000 0.782 122 L CB -1.091 40.981 42.059 0.021 0.000 0.910 122 L HN 0.812 nan 8.230 nan 0.000 0.442 123 T N -1.883 112.720 114.554 0.081 0.000 0.544 123 T HA -0.183 4.418 4.350 0.419 0.000 0.774 123 T C 0.562 175.375 174.700 0.188 0.000 0.992 123 T CA 0.507 62.697 62.100 0.151 0.000 4.075 123 T CB -0.430 68.593 68.868 0.258 0.000 2.302 123 T HN 0.394 nan 8.240 nan 0.000 0.398 124 D N 0.775 121.267 120.400 0.154 0.000 2.219 124 D HA -0.107 4.784 4.640 0.419 0.000 0.205 124 D C 1.683 178.074 176.300 0.152 0.000 0.970 124 D CA 1.680 55.783 54.000 0.171 0.000 0.851 124 D CB 0.110 41.004 40.800 0.156 0.000 0.943 124 D HN 0.691 nan 8.370 nan 0.000 0.488 125 D N -1.352 119.122 120.400 0.123 0.000 2.194 125 D HA -0.152 4.739 4.640 0.419 0.000 0.204 125 D C 1.430 177.795 176.300 0.107 0.000 0.964 125 D CA 0.674 54.723 54.000 0.081 0.000 0.846 125 D CB -0.048 40.756 40.800 0.006 0.000 0.962 125 D HN 0.378 nan 8.370 nan 0.000 0.490 126 H N -0.159 118.990 119.070 0.130 0.000 2.353 126 H HA -0.065 4.742 4.556 0.418 0.000 0.300 126 H C 2.319 177.743 175.328 0.159 0.000 1.090 126 H CA 1.435 57.574 56.048 0.152 0.000 1.327 126 H CB 0.048 29.875 29.762 0.109 0.000 1.383 126 H HN -0.023 nan 8.280 nan 0.000 0.508 127 V N 0.722 120.801 119.914 0.274 0.000 2.287 127 V HA -0.316 4.055 4.120 0.419 0.000 0.248 127 V C 2.146 178.412 176.094 0.287 0.000 1.053 127 V CA 1.999 64.445 62.300 0.244 0.000 1.027 127 V CB -0.494 31.482 31.823 0.254 0.000 0.646 127 V HN 0.520 nan 8.190 nan 0.000 0.447 128 Q N -1.344 118.599 119.800 0.238 0.000 2.096 128 Q HA -0.246 4.345 4.340 0.419 0.000 0.204 128 Q C 2.179 178.327 176.000 0.247 0.000 0.982 128 Q CA 2.136 58.054 55.803 0.192 0.000 0.850 128 Q CB -0.279 28.442 28.738 -0.029 0.000 0.901 128 Q HN 0.648 nan 8.270 nan 0.000 0.422 129 F N 0.937 120.796 119.950 -0.151 0.000 2.163 129 F HA -0.069 4.710 4.527 0.421 0.000 0.297 129 F C 1.748 177.437 175.800 -0.185 0.000 1.094 129 F CA 0.937 58.629 58.000 -0.514 0.000 1.290 129 F CB -0.307 38.416 39.000 -0.461 0.000 1.017 129 F HN -0.047 nan 8.300 nan 0.000 0.483 130 L N -0.199 120.957 121.223 -0.112 0.000 1.994 130 L HA -0.260 4.332 4.340 0.419 0.000 0.208 130 L C 2.472 179.270 176.870 -0.121 0.000 1.071 130 L CA 1.008 55.748 54.840 -0.168 0.000 0.745 130 L CB -0.777 41.272 42.059 -0.016 0.000 0.892 130 L HN 0.092 nan 8.230 nan 0.000 0.431 131 I N -1.002 119.595 120.570 0.044 0.000 2.315 131 I HA -0.307 4.114 4.170 0.419 0.000 0.248 131 I C 2.506 178.551 176.117 -0.120 0.000 1.117 131 I CA 1.479 62.820 61.300 0.068 0.000 1.404 131 I CB -1.233 36.950 38.000 0.305 0.000 1.071 131 I HN 0.272 nan 8.210 nan 0.000 0.419 132 Y N 2.273 122.391 120.300 -0.304 0.000 2.128 132 Y HA -0.289 4.514 4.550 0.422 0.000 0.284 132 Y C 2.729 178.373 175.900 -0.427 0.000 1.154 132 Y CA 1.957 59.671 58.100 -0.643 0.000 1.149 132 Y CB -0.387 37.803 38.460 -0.450 0.000 0.976 132 Y HN 0.227 nan 8.280 nan 0.000 0.505 133 Q N -0.235 119.300 119.800 -0.442 0.000 2.119 133 Q HA -0.148 4.443 4.340 0.419 0.000 0.201 133 Q C 2.298 178.069 176.000 -0.382 0.000 0.972 133 Q CA 1.940 57.473 55.803 -0.451 0.000 0.847 133 Q CB -0.156 28.303 28.738 -0.465 0.000 0.903 133 Q HN 0.577 nan 8.270 nan 0.000 0.433 134 I N 0.355 120.734 120.570 -0.319 0.000 2.202 134 I HA -0.284 4.137 4.170 0.419 0.000 0.242 134 I C 2.073 178.012 176.117 -0.298 0.000 1.091 134 I CA 1.051 62.195 61.300 -0.259 0.000 1.368 134 I CB -0.197 37.692 38.000 -0.185 0.000 1.058 134 I HN 0.171 nan 8.210 nan 0.000 0.410 135 L N 0.167 121.183 121.223 -0.344 0.000 2.083 135 L HA -0.188 4.403 4.340 0.419 0.000 0.209 135 L C 2.764 179.411 176.870 -0.371 0.000 1.083 135 L CA 1.228 55.869 54.840 -0.332 0.000 0.752 135 L CB -0.542 41.305 42.059 -0.353 0.000 0.899 135 L HN 0.208 nan 8.230 nan 0.000 0.433 136 R N 0.200 120.400 120.500 -0.500 0.000 2.075 136 R HA -0.128 4.463 4.340 0.419 0.000 0.232 136 R C 2.274 178.385 176.300 -0.315 0.000 1.126 136 R CA 1.417 57.289 56.100 -0.380 0.000 0.963 136 R CB -0.433 29.567 30.300 -0.499 0.000 0.858 136 R HN 0.377 nan 8.270 nan 0.000 0.435 137 G N 1.126 109.696 108.800 -0.384 0.000 2.421 137 G HA2 -0.241 3.970 3.960 0.419 0.000 0.216 137 G HA3 -0.241 3.970 3.960 0.419 0.000 0.216 137 G C 1.234 175.861 174.900 -0.456 0.000 1.171 137 G CA 0.354 45.124 45.100 -0.551 0.000 0.775 137 G HN 0.188 nan 8.290 nan 0.000 0.543 138 L N 1.048 122.031 121.223 -0.399 0.000 2.079 138 L HA -0.036 4.555 4.340 0.419 0.000 0.210 138 L C 2.688 179.245 176.870 -0.520 0.000 1.081 138 L CA 1.971 56.490 54.840 -0.535 0.000 0.752 138 L CB -0.738 41.016 42.059 -0.508 0.000 0.896 138 L HN 0.325 nan 8.230 nan 0.000 0.433 139 K N -1.587 118.635 120.400 -0.296 0.000 2.032 139 K HA -0.284 4.287 4.320 0.419 0.000 0.209 139 K C 2.351 178.905 176.600 -0.077 0.000 1.048 139 K CA 1.903 58.114 56.287 -0.126 0.000 0.927 139 K CB -0.458 32.005 32.500 -0.062 0.000 0.712 139 K HN 0.291 nan 8.250 nan 0.000 0.441 140 Y N 1.252 121.385 120.300 -0.278 0.000 2.114 140 Y HA -0.210 4.593 4.550 0.422 0.000 0.284 140 Y C 1.881 177.662 175.900 -0.198 0.000 1.143 140 Y CA 1.903 59.857 58.100 -0.244 0.000 1.135 140 Y CB -0.162 37.999 38.460 -0.499 0.000 0.980 140 Y HN 0.035 nan 8.280 nan 0.000 0.499 141 I N -0.622 119.846 120.570 -0.171 0.000 2.142 141 I HA -0.354 4.067 4.170 0.419 0.000 0.240 141 I C 2.254 178.340 176.117 -0.052 0.000 1.078 141 I CA 1.510 62.694 61.300 -0.192 0.000 1.343 141 I CB -0.563 37.280 38.000 -0.262 0.000 1.046 141 I HN 0.282 nan 8.210 nan 0.000 0.405 142 H N 0.234 119.254 119.070 -0.084 0.000 2.421 142 H HA -0.119 4.685 4.556 0.413 0.000 0.298 142 H C 2.550 177.849 175.328 -0.049 0.000 1.087 142 H CA 1.479 57.505 56.048 -0.038 0.000 1.330 142 H CB -0.586 29.168 29.762 -0.014 0.000 1.388 142 H HN 0.376 nan 8.280 nan 0.000 0.526 143 S N -0.142 115.580 115.700 0.036 0.000 2.474 143 S HA 0.024 4.745 4.470 0.419 0.000 0.235 143 S C 1.981 176.557 174.600 -0.041 0.000 0.997 143 S CA 0.619 58.808 58.200 -0.019 0.000 0.949 143 S CB -0.110 63.050 63.200 -0.067 0.000 0.766 143 S HN 0.384 nan 8.310 nan 0.000 0.517 144 A N 0.349 123.133 122.820 -0.061 0.000 2.379 144 A HA 0.422 4.994 4.320 0.419 0.000 0.236 144 A C 0.429 178.051 177.584 0.063 0.000 1.272 144 A CA 0.247 52.285 52.037 0.002 0.000 0.886 144 A CB -0.552 18.444 19.000 -0.006 0.000 0.962 144 A HN 0.444 nan 8.150 nan 0.000 0.504 145 D N -1.375 119.056 120.400 0.052 0.000 2.870 145 D HA -0.139 4.752 4.640 0.419 0.000 0.228 145 D C -0.413 175.940 176.300 0.087 0.000 1.147 145 D CA 0.920 54.954 54.000 0.057 0.000 0.757 145 D CB -1.287 39.539 40.800 0.044 0.000 1.091 145 D HN 0.557 nan 8.370 nan 0.000 0.429 146 I N 0.372 121.001 120.570 0.098 0.000 2.460 146 I HA 0.490 4.911 4.170 0.419 0.000 0.298 146 I C 0.434 176.659 176.117 0.180 0.000 0.989 146 I CA -0.824 60.547 61.300 0.118 0.000 1.173 146 I CB 1.566 39.606 38.000 0.067 0.000 1.338 146 I HN -0.095 nan 8.210 nan 0.000 0.456 147 I N 3.781 124.458 120.570 0.177 0.000 2.569 147 I HA 0.241 4.662 4.170 0.419 0.000 0.296 147 I C 0.696 176.960 176.117 0.245 0.000 1.028 147 I CA -0.455 60.985 61.300 0.234 0.000 1.082 147 I CB 2.028 40.136 38.000 0.180 0.000 1.264 147 I HN 0.647 nan 8.210 nan 0.000 0.429 148 H N 4.732 123.933 119.070 0.219 0.000 2.268 148 H HA 0.058 4.867 4.556 0.422 0.000 0.304 148 H C 1.065 176.460 175.328 0.111 0.000 1.064 148 H CA 2.173 58.323 56.048 0.170 0.000 1.316 148 H CB 0.288 30.135 29.762 0.142 0.000 1.386 148 H HN 0.563 nan 8.280 nan 0.000 0.496 149 R N -1.747 118.944 120.500 0.318 0.000 3.590 149 R HA -0.181 4.410 4.340 0.419 0.000 0.463 149 R C -0.482 175.928 176.300 0.183 0.000 0.657 149 R CA 1.234 57.435 56.100 0.170 0.000 1.512 149 R CB -1.545 28.806 30.300 0.084 0.000 2.154 149 R HN 0.451 nan 8.270 nan 0.000 0.409 150 D N 0.463 121.089 120.400 0.376 0.000 2.908 150 D HA 0.222 5.113 4.640 0.419 0.000 0.361 150 D C -0.592 175.727 176.300 0.032 0.000 1.416 150 D CA -0.181 53.944 54.000 0.208 0.000 0.796 150 D CB 0.382 41.289 40.800 0.178 0.000 1.185 150 D HN 0.090 nan 8.370 nan 0.000 0.451 151 L N 1.848 122.971 121.223 -0.168 0.000 2.410 151 L HA 0.276 4.868 4.340 0.419 0.000 0.273 151 L C 0.078 176.784 176.870 -0.275 0.000 1.152 151 L CA 0.567 55.104 54.840 -0.505 0.000 0.855 151 L CB 0.334 42.161 42.059 -0.386 0.000 1.129 151 L HN 0.225 nan 8.230 nan 0.000 0.463 152 K N 3.002 123.190 120.400 -0.355 0.000 2.658 152 K HA 0.346 4.917 4.320 0.419 0.000 0.293 152 K C -2.895 173.438 176.600 -0.444 0.000 1.026 152 K CA -1.302 54.662 56.287 -0.537 0.000 0.871 152 K CB 1.021 33.212 32.500 -0.514 0.000 1.524 152 K HN 0.019 nan 8.250 nan 0.000 0.400 153 P HA -0.188 nan 4.420 nan 0.000 0.218 153 P C 1.228 178.422 177.300 -0.176 0.000 1.148 153 P CA 1.900 64.842 63.100 -0.265 0.000 0.822 153 P CB 0.090 31.671 31.700 -0.199 0.000 0.784 154 S N -2.135 113.460 115.700 -0.175 0.000 2.561 154 S HA -0.002 4.719 4.470 0.419 0.000 0.225 154 S C 1.377 175.914 174.600 -0.106 0.000 0.977 154 S CA 0.623 58.754 58.200 -0.115 0.000 0.926 154 S CB -1.246 61.892 63.200 -0.102 0.000 0.769 154 S HN 0.194 nan 8.310 nan 0.000 0.533 155 N N 0.371 118.999 118.700 -0.120 0.000 2.270 155 N HA 0.345 5.336 4.740 0.419 0.000 0.198 155 N C -0.933 174.541 175.510 -0.060 0.000 1.117 155 N CA -0.077 52.931 53.050 -0.071 0.000 0.845 155 N CB 0.278 38.740 38.487 -0.041 0.000 0.980 155 N HN 0.354 nan 8.380 nan 0.000 0.486 156 L N 1.306 122.475 121.223 -0.089 0.000 2.294 156 L HA 0.574 5.165 4.340 0.419 0.000 0.283 156 L C -0.365 176.468 176.870 -0.061 0.000 1.015 156 L CA -0.781 54.011 54.840 -0.080 0.000 0.831 156 L CB 1.472 43.466 42.059 -0.108 0.000 1.217 156 L HN -0.060 nan 8.230 nan 0.000 0.420 157 A N 3.958 126.751 122.820 -0.044 0.000 2.310 157 A HA 0.834 5.405 4.320 0.419 0.000 0.299 157 A C -0.276 177.284 177.584 -0.040 0.000 1.147 157 A CA -0.452 51.565 52.037 -0.034 0.000 0.818 157 A CB 1.239 20.228 19.000 -0.017 0.000 1.096 157 A HN 0.555 nan 8.150 nan 0.000 0.495 158 V N -0.064 119.833 119.914 -0.028 0.000 3.114 158 V HA 0.667 5.038 4.120 0.419 0.000 0.308 158 V C -0.778 175.313 176.094 -0.005 0.000 1.168 158 V CA -1.301 60.983 62.300 -0.026 0.000 1.015 158 V CB 1.939 33.748 31.823 -0.023 0.000 1.050 158 V HN 0.773 nan 8.190 nan 0.000 0.433 159 N N 0.646 119.348 118.700 0.003 0.000 2.485 159 N HA 0.414 5.405 4.740 0.419 0.000 0.280 159 N C 0.662 176.195 175.510 0.038 0.000 1.205 159 N CA -0.493 52.567 53.050 0.017 0.000 0.959 159 N CB 1.704 40.198 38.487 0.012 0.000 1.206 159 N HN 0.991 nan 8.380 nan 0.000 0.545 160 E N 0.020 120.243 120.200 0.039 0.000 2.204 160 E HA -0.179 4.422 4.350 0.419 0.000 0.195 160 E C 0.510 177.153 176.600 0.073 0.000 0.990 160 E CA 1.054 57.483 56.400 0.049 0.000 0.821 160 E CB 0.043 29.766 29.700 0.038 0.000 0.750 160 E HN 0.543 nan 8.360 nan 0.000 0.477 161 D N -1.304 119.140 120.400 0.074 0.000 2.349 161 D HA -0.071 4.820 4.640 0.419 0.000 0.224 161 D C 0.211 176.614 176.300 0.172 0.000 1.029 161 D CA 0.599 54.658 54.000 0.099 0.000 0.879 161 D CB -0.209 40.633 40.800 0.070 0.000 0.906 161 D HN 0.282 nan 8.370 nan 0.000 0.528 162 C N -0.181 119.217 119.300 0.163 0.000 4.497 162 C HA -0.153 4.558 4.460 0.419 0.000 0.268 162 C C 0.285 175.331 174.990 0.093 0.000 1.343 162 C CA -0.170 58.966 59.018 0.196 0.000 1.742 162 C CB -2.367 25.609 27.740 0.394 0.000 1.450 162 C HN 0.371 nan 8.230 nan 0.000 0.733 163 E N 0.025 120.270 120.200 0.075 0.000 2.413 163 E HA 0.490 5.091 4.350 0.419 0.000 0.263 163 E C -0.144 176.389 176.600 -0.111 0.000 1.015 163 E CA 0.254 56.633 56.400 -0.036 0.000 0.916 163 E CB 0.667 30.361 29.700 -0.009 0.000 0.947 163 E HN 0.693 nan 8.360 nan 0.000 0.440 164 L N 2.517 123.627 121.223 -0.187 0.000 2.381 164 L HA 0.437 5.028 4.340 0.419 0.000 0.268 164 L C -0.864 175.925 176.870 -0.135 0.000 0.997 164 L CA -0.509 54.231 54.840 -0.166 0.000 0.818 164 L CB 1.314 43.233 42.059 -0.234 0.000 1.310 164 L HN 0.289 nan 8.230 nan 0.000 0.416 165 K N 5.281 125.626 120.400 -0.092 0.000 2.427 165 K HA 0.527 5.098 4.320 0.419 0.000 0.252 165 K C -1.298 175.283 176.600 -0.031 0.000 0.931 165 K CA -0.684 55.566 56.287 -0.062 0.000 0.793 165 K CB 2.542 35.025 32.500 -0.027 0.000 1.211 165 K HN 0.489 nan 8.250 nan 0.000 0.426 166 I N 3.388 123.948 120.570 -0.017 0.000 2.474 166 I HA 0.137 4.558 4.170 0.419 0.000 0.287 166 I C -0.517 175.746 176.117 0.244 0.000 1.048 166 I CA -0.620 60.720 61.300 0.067 0.000 1.383 166 I CB 0.399 38.422 38.000 0.037 0.000 1.412 166 I HN 0.188 nan 8.210 nan 0.000 0.531 167 L N 4.781 126.144 121.223 0.234 0.000 2.319 167 L HA 0.431 5.023 4.340 0.419 0.000 0.267 167 L C 0.278 177.216 176.870 0.115 0.000 1.011 167 L CA -0.263 54.669 54.840 0.154 0.000 0.818 167 L CB 0.919 42.989 42.059 0.018 0.000 1.316 167 L HN 0.505 nan 8.230 nan 0.000 0.432 168 D N 0.334 120.584 120.400 -0.250 0.000 2.911 168 D HA -0.245 4.646 4.640 0.419 0.000 0.227 168 D C -0.357 175.572 176.300 -0.619 0.000 1.164 168 D CA 0.961 54.726 54.000 -0.392 0.000 0.782 168 D CB -1.103 39.593 40.800 -0.174 0.000 1.094 168 D HN 0.335 nan 8.370 nan 0.000 0.425 169 F N -1.955 117.728 119.950 -0.444 0.000 2.450 169 F HA 0.486 5.253 4.527 0.400 0.000 0.339 169 F C 1.816 177.383 175.800 -0.387 0.000 1.146 169 F CA -0.368 57.199 58.000 -0.721 0.000 1.267 169 F CB 0.432 39.292 39.000 -0.234 0.000 1.178 169 F HN -0.003 nan 8.300 nan 0.000 0.585 170 G N 1.956 110.669 108.800 -0.145 0.000 2.180 170 G HA2 -0.295 3.916 3.960 0.419 0.000 0.263 170 G HA3 -0.295 3.916 3.960 0.419 0.000 0.263 170 G C 0.476 175.319 174.900 -0.095 0.000 0.989 170 G CA 0.678 45.759 45.100 -0.032 0.000 0.692 170 G HN 0.730 nan 8.290 nan 0.000 0.526 171 L N -0.660 120.445 121.223 -0.196 0.000 2.357 171 L HA 0.370 4.961 4.340 0.419 0.000 0.211 171 L C 2.390 179.196 176.870 -0.106 0.000 1.075 171 L CA 0.791 55.532 54.840 -0.166 0.000 0.830 171 L CB -0.072 41.846 42.059 -0.235 0.000 0.996 171 L HN 0.335 nan 8.230 nan 0.000 0.467 172 A N 1.260 124.023 122.820 -0.095 0.000 3.029 172 A HA 0.132 4.703 4.320 0.419 0.000 0.251 172 A C 0.576 178.151 177.584 -0.014 0.000 1.749 172 A CA -0.229 51.782 52.037 -0.042 0.000 1.386 172 A CB -0.732 18.262 19.000 -0.010 0.000 1.043 172 A HN 0.124 nan 8.150 nan 0.000 0.638 184 A N 0.972 123.375 122.820 -0.695 0.000 2.492 184 A HA 0.456 5.027 4.320 0.419 0.000 0.254 184 A C 1.339 178.749 177.584 -0.291 0.000 1.091 184 A CA 0.904 52.418 52.037 -0.873 0.000 0.768 184 A CB 0.196 18.021 19.000 -1.958 0.000 1.028 184 A HN 0.754 nan 8.150 nan 0.000 0.498 185 T N 1.596 116.070 114.554 -0.133 0.000 2.597 185 T HA -0.269 4.332 4.350 0.419 0.000 0.267 185 T C 2.161 176.934 174.700 0.122 0.000 1.053 185 T CA 2.249 64.374 62.100 0.042 0.000 1.165 185 T CB -0.313 68.554 68.868 -0.002 0.000 0.863 185 T HN 0.841 nan 8.240 nan 0.000 0.427 186 R N -0.387 120.126 120.500 0.022 0.000 2.133 186 R HA -0.187 4.404 4.340 0.419 0.000 0.247 186 R C 2.083 178.513 176.300 0.216 0.000 1.151 186 R CA 2.019 58.151 56.100 0.053 0.000 0.971 186 R CB -0.623 29.703 30.300 0.043 0.000 0.866 186 R HN 0.410 nan 8.270 nan 0.000 0.447 187 W N 0.134 121.429 121.300 -0.009 0.000 2.350 187 W HA -0.118 4.793 4.660 0.419 0.000 0.289 187 W C 1.124 177.460 176.519 -0.305 0.000 1.215 187 W CA 0.721 57.943 57.345 -0.205 0.000 1.236 187 W CB -0.689 28.493 29.460 -0.463 0.000 1.130 187 W HN 0.227 nan 8.180 nan 0.000 0.541 188 Y N -1.340 119.177 120.300 0.362 0.000 2.467 188 Y HA 0.288 5.090 4.550 0.420 0.000 0.250 188 Y C 1.202 177.294 175.900 0.320 0.000 1.155 188 Y CA -0.629 57.657 58.100 0.309 0.000 1.249 188 Y CB -0.329 38.240 38.460 0.182 0.000 1.146 188 Y HN -0.358 nan 8.280 nan 0.000 0.524 189 R N 1.653 122.336 120.500 0.306 0.000 2.390 189 R HA 0.567 5.158 4.340 0.419 0.000 0.291 189 R C 0.108 176.372 176.300 -0.061 0.000 1.070 189 R CA -0.346 55.828 56.100 0.122 0.000 1.014 189 R CB 0.578 30.864 30.300 -0.023 0.000 1.007 189 R HN 0.216 nan 8.270 nan 0.000 0.466 190 A N 6.424 129.122 122.820 -0.204 0.000 2.520 190 A HA 0.136 4.707 4.320 0.419 0.000 0.245 190 A C -1.517 175.636 177.584 -0.718 0.000 1.072 190 A CA -1.164 50.438 52.037 -0.724 0.000 0.761 190 A CB 0.118 18.900 19.000 -0.363 0.000 1.004 190 A HN 0.677 nan 8.150 nan 0.000 0.499 191 P HA -0.247 nan 4.420 nan 0.000 0.217 191 P C 1.142 178.068 177.300 -0.623 0.000 1.148 191 P CA 1.727 64.418 63.100 -0.683 0.000 0.828 191 P CB 0.076 31.344 31.700 -0.719 0.000 0.783 192 E N 1.097 120.882 120.200 -0.691 0.000 2.150 192 E HA -0.148 4.453 4.350 0.419 0.000 0.193 192 E C 2.073 178.369 176.600 -0.507 0.000 0.985 192 E CA 1.264 57.150 56.400 -0.856 0.000 0.814 192 E CB -1.133 28.110 29.700 -0.762 0.000 0.752 192 E HN 0.399 nan 8.360 nan 0.000 0.466 193 I N -2.838 117.494 120.570 -0.396 0.000 3.030 193 I HA 0.040 4.461 4.170 0.419 0.000 0.270 193 I C 2.758 178.750 176.117 -0.208 0.000 1.211 193 I CA 0.058 61.164 61.300 -0.323 0.000 1.479 193 I CB -0.358 37.328 38.000 -0.524 0.000 1.105 193 I HN -0.124 nan 8.210 nan 0.000 0.447 194 M N 1.250 120.694 119.600 -0.260 0.000 2.066 194 M HA -0.035 4.696 4.480 0.419 0.000 0.259 194 M C 0.840 177.068 176.300 -0.120 0.000 1.074 194 M CA 1.521 56.684 55.300 -0.230 0.000 1.114 194 M CB 0.027 32.431 32.600 -0.326 0.000 1.306 194 M HN 0.162 nan 8.290 nan 0.000 0.411 195 L N 2.611 123.748 121.223 -0.143 0.000 2.363 195 L HA 0.059 4.650 4.340 0.419 0.000 0.286 195 L C -0.037 176.923 176.870 0.149 0.000 1.106 195 L CA -0.105 54.731 54.840 -0.006 0.000 0.859 195 L CB -0.882 41.154 42.059 -0.037 0.000 1.223 195 L HN 0.295 nan 8.230 nan 0.000 0.446 196 N N 3.844 122.651 118.700 0.179 0.000 2.047 196 N HA -0.210 4.782 4.740 0.419 0.000 0.292 196 N C -1.418 174.361 175.510 0.449 0.000 1.356 196 N CA 0.820 54.001 53.050 0.217 0.000 0.836 196 N CB -0.000 38.570 38.487 0.139 0.000 1.113 196 N HN 0.239 nan 8.380 nan 0.000 0.495 197 W N 4.467 125.789 121.300 0.038 0.000 2.756 197 W HA 0.329 5.239 4.660 0.416 0.000 0.333 197 W C 0.631 177.286 176.519 0.226 0.000 1.025 197 W CA -0.696 56.733 57.345 0.139 0.000 1.246 197 W CB 0.685 30.241 29.460 0.160 0.000 1.358 197 W HN 0.435 nan 8.180 nan 0.000 0.444 198 M N 1.929 121.656 119.600 0.212 0.000 2.557 198 M HA -0.011 4.720 4.480 0.419 0.000 0.259 198 M C 0.298 176.341 176.300 -0.428 0.000 1.086 198 M CA 1.250 56.483 55.300 -0.111 0.000 1.096 198 M CB -0.255 32.081 32.600 -0.440 0.000 1.424 198 M HN 0.087 nan 8.290 nan 0.000 0.488 199 H N -0.424 118.768 119.070 0.204 0.000 2.800 199 H HA 0.466 5.273 4.556 0.419 0.000 0.322 199 H C -1.299 174.256 175.328 0.379 0.000 0.979 199 H CA -0.684 55.387 56.048 0.039 0.000 1.277 199 H CB 0.158 29.908 29.762 -0.019 0.000 1.484 199 H HN 0.188 nan 8.280 nan 0.000 0.512 200 Y N 1.050 121.512 120.300 0.270 0.000 2.914 200 Y HA 0.415 5.215 4.550 0.416 0.000 0.327 200 Y C -1.131 174.822 175.900 0.088 0.000 1.440 200 Y CA -1.277 56.925 58.100 0.168 0.000 1.086 200 Y CB 0.771 39.289 38.460 0.097 0.000 1.544 200 Y HN 0.547 nan 8.280 nan 0.000 0.442 201 N N -1.490 117.336 118.700 0.209 0.000 3.479 201 N HA 0.265 5.256 4.740 0.419 0.000 0.336 201 N C -0.281 175.283 175.510 0.090 0.000 1.623 201 N CA -0.622 52.462 53.050 0.057 0.000 0.759 201 N CB 0.516 39.013 38.487 0.017 0.000 2.016 201 N HN 0.681 nan 8.380 nan 0.000 0.637 202 Q N -1.022 118.734 119.800 -0.074 0.000 2.369 202 Q HA -0.001 4.590 4.340 0.419 0.000 0.206 202 Q C 0.863 176.766 176.000 -0.161 0.000 0.963 202 Q CA 1.517 57.161 55.803 -0.265 0.000 0.894 202 Q CB -0.649 27.612 28.738 -0.795 0.000 0.965 202 Q HN 0.834 nan 8.270 nan 0.000 0.475 203 T N -1.330 113.215 114.554 -0.014 0.000 3.155 203 T HA -0.068 4.533 4.350 0.419 0.000 0.264 203 T C 1.859 176.648 174.700 0.149 0.000 1.160 203 T CA 0.708 62.863 62.100 0.092 0.000 1.075 203 T CB -0.623 68.308 68.868 0.105 0.000 0.921 203 T HN 0.324 nan 8.240 nan 0.000 0.533 204 V N 0.120 120.113 119.914 0.133 0.000 2.453 204 V HA -0.186 4.185 4.120 0.419 0.000 0.252 204 V C 2.035 178.245 176.094 0.195 0.000 1.068 204 V CA 2.029 64.402 62.300 0.123 0.000 1.070 204 V CB -0.774 31.068 31.823 0.031 0.000 0.664 204 V HN 0.288 nan 8.190 nan 0.000 0.461 205 D N 0.340 120.868 120.400 0.214 0.000 2.224 205 D HA 0.015 4.906 4.640 0.419 0.000 0.205 205 D C 2.119 178.545 176.300 0.210 0.000 0.965 205 D CA 1.034 55.173 54.000 0.233 0.000 0.852 205 D CB -0.015 40.985 40.800 0.334 0.000 0.947 205 D HN 0.435 nan 8.370 nan 0.000 0.494 206 I N 0.325 121.033 120.570 0.229 0.000 2.439 206 I HA -0.177 4.244 4.170 0.419 0.000 0.251 206 I C 2.306 178.535 176.117 0.186 0.000 1.139 206 I CA 0.509 61.916 61.300 0.178 0.000 1.438 206 I CB -0.991 37.111 38.000 0.169 0.000 1.085 206 I HN 0.259 nan 8.210 nan 0.000 0.427 207 W N 2.274 123.621 121.300 0.077 0.000 2.333 207 W HA -0.246 4.663 4.660 0.416 0.000 0.316 207 W C 2.475 179.060 176.519 0.109 0.000 1.215 207 W CA 1.944 59.340 57.345 0.084 0.000 1.278 207 W CB -0.343 29.152 29.460 0.057 0.000 1.154 207 W HN 0.091 nan 8.180 nan 0.000 0.486 208 S N 0.908 116.804 115.700 0.328 0.000 2.370 208 S HA -0.204 4.517 4.470 0.419 0.000 0.226 208 S C 1.859 176.523 174.600 0.106 0.000 1.033 208 S CA 1.780 60.132 58.200 0.253 0.000 1.011 208 S CB -0.865 62.459 63.200 0.205 0.000 0.852 208 S HN 0.153 nan 8.310 nan 0.000 0.457 209 V N 1.875 121.821 119.914 0.052 0.000 2.332 209 V HA -0.202 4.169 4.120 0.419 0.000 0.248 209 V C 2.665 178.734 176.094 -0.042 0.000 1.055 209 V CA 1.978 64.277 62.300 -0.001 0.000 1.038 209 V CB -1.657 30.166 31.823 0.001 0.000 0.651 209 V HN 0.593 nan 8.190 nan 0.000 0.450 210 G N -1.081 107.658 108.800 -0.102 0.000 2.491 210 G HA2 -0.325 3.887 3.960 0.419 0.000 0.218 210 G HA3 -0.325 3.887 3.960 0.419 0.000 0.218 210 G C 1.747 176.510 174.900 -0.228 0.000 1.180 210 G CA 1.495 46.465 45.100 -0.217 0.000 0.774 210 G HN 0.542 nan 8.290 nan 0.000 0.562 211 C N 0.062 119.249 119.300 -0.188 0.000 2.425 211 C HA 0.097 4.808 4.460 0.419 0.000 0.277 211 C C 2.864 177.891 174.990 0.062 0.000 1.280 211 C CA 0.455 59.418 59.018 -0.093 0.000 1.744 211 C CB -0.941 26.840 27.740 0.069 0.000 1.989 211 C HN 0.473 nan 8.230 nan 0.000 0.491 212 I N 0.110 120.755 120.570 0.126 0.000 2.233 212 I HA -0.232 4.189 4.170 0.419 0.000 0.243 212 I C 2.631 178.760 176.117 0.020 0.000 1.093 212 I CA 1.491 62.859 61.300 0.113 0.000 1.380 212 I CB -0.442 37.568 38.000 0.016 0.000 1.067 212 I HN 0.343 nan 8.210 nan 0.000 0.413 213 M N 0.855 120.433 119.600 -0.036 0.000 2.065 213 M HA -0.270 4.461 4.480 0.419 0.000 0.259 213 M C 2.473 178.692 176.300 -0.135 0.000 1.069 213 M CA 2.420 57.677 55.300 -0.072 0.000 1.110 213 M CB -0.198 32.337 32.600 -0.108 0.000 1.328 213 M HN 0.271 nan 8.290 nan 0.000 0.405 214 A N 0.036 122.726 122.820 -0.218 0.000 1.903 214 A HA -0.306 4.265 4.320 0.419 0.000 0.219 214 A C 1.932 179.472 177.584 -0.074 0.000 1.191 214 A CA 2.390 54.278 52.037 -0.248 0.000 0.638 214 A CB -1.156 17.696 19.000 -0.246 0.000 0.823 214 A HN 0.753 nan 8.150 nan 0.000 0.451 215 E N -0.368 119.808 120.200 -0.039 0.000 2.051 215 E HA -0.164 4.437 4.350 0.419 0.000 0.192 215 E C 1.997 178.607 176.600 0.017 0.000 0.991 215 E CA 1.161 57.565 56.400 0.007 0.000 0.799 215 E CB -0.222 29.530 29.700 0.086 0.000 0.748 215 E HN 0.633 nan 8.360 nan 0.000 0.449 216 L N 0.467 121.700 121.223 0.017 0.000 1.989 216 L HA -0.218 4.373 4.340 0.419 0.000 0.211 216 L C 2.635 179.518 176.870 0.023 0.000 1.071 216 L CA 1.043 55.897 54.840 0.024 0.000 0.749 216 L CB -0.433 41.645 42.059 0.033 0.000 0.890 216 L HN 0.298 nan 8.230 nan 0.000 0.431 217 L N -1.123 120.106 121.223 0.011 0.000 2.265 217 L HA -0.199 4.393 4.340 0.419 0.000 0.215 217 L C 2.090 178.980 176.870 0.033 0.000 1.117 217 L CA 1.165 56.015 54.840 0.017 0.000 0.782 217 L CB -0.226 41.811 42.059 -0.036 0.000 0.914 217 L HN 0.298 nan 8.230 nan 0.000 0.441 218 T N -2.509 112.062 114.554 0.029 0.000 2.966 218 T HA 0.205 4.807 4.350 0.419 0.000 0.254 218 T C 1.164 175.867 174.700 0.004 0.000 0.961 218 T CA 0.655 62.774 62.100 0.032 0.000 0.915 218 T CB 0.807 69.713 68.868 0.063 0.000 1.186 218 T HN 0.454 nan 8.240 nan 0.000 0.505 219 G N 2.665 111.467 108.800 0.004 0.000 2.205 219 G HA2 -0.266 3.945 3.960 0.419 0.000 0.261 219 G HA3 -0.266 3.945 3.960 0.419 0.000 0.261 219 G C 0.120 175.012 174.900 -0.013 0.000 0.980 219 G CA 0.507 45.607 45.100 -0.001 0.000 0.632 219 G HN 0.691 nan 8.290 nan 0.000 0.533 220 R N -0.398 120.079 120.500 -0.037 0.000 2.795 220 R HA 0.698 5.289 4.340 0.419 0.000 0.275 220 R C -0.084 176.147 176.300 -0.114 0.000 0.981 220 R CA -0.229 55.827 56.100 -0.073 0.000 0.917 220 R CB 0.963 31.201 30.300 -0.104 0.000 1.202 220 R HN 0.376 nan 8.270 nan 0.000 0.469 221 T N 1.018 115.471 114.554 -0.168 0.000 2.888 221 T HA 0.017 4.619 4.350 0.419 0.000 0.301 221 T C 1.069 175.540 174.700 -0.381 0.000 1.001 221 T CA -0.593 61.348 62.100 -0.265 0.000 1.147 221 T CB 0.549 69.142 68.868 -0.459 0.000 0.931 221 T HN 0.550 nan 8.240 nan 0.000 0.541 222 L N 4.651 125.616 121.223 -0.430 0.000 1.994 222 L HA 0.277 4.868 4.340 0.419 0.000 0.208 222 L C 0.493 176.864 176.870 -0.833 0.000 1.071 222 L CA 1.698 56.130 54.840 -0.680 0.000 0.745 222 L CB -0.425 41.122 42.059 -0.853 0.000 0.892 222 L HN 0.823 nan 8.230 nan 0.000 0.431 223 F N -0.315 119.448 119.950 -0.312 0.000 2.453 223 F HA 0.367 5.145 4.527 0.418 0.000 0.358 223 F C -1.723 173.745 175.800 -0.554 0.000 1.129 223 F CA -2.090 55.728 58.000 -0.303 0.000 1.200 223 F CB 0.312 39.231 39.000 -0.136 0.000 1.431 223 F HN -0.013 nan 8.300 nan 0.000 0.503 224 P HA 0.058 nan 4.420 nan 0.000 0.204 224 P C 0.369 177.325 177.300 -0.573 0.000 1.012 224 P CA 1.032 63.468 63.100 -1.107 0.000 0.835 224 P CB 0.107 31.386 31.700 -0.702 0.000 0.603 225 G N -2.452 106.251 108.800 -0.162 0.000 3.338 225 G HA2 -0.038 4.173 3.960 0.419 0.000 0.686 225 G HA3 -0.038 4.173 3.960 0.419 0.000 0.686 225 G C 0.254 175.283 174.900 0.215 0.000 1.053 225 G CA -0.088 45.044 45.100 0.053 0.000 0.852 225 G HN 0.265 nan 8.290 nan 0.000 0.545 226 T N 0.473 115.122 114.554 0.159 0.000 3.060 226 T HA 0.403 5.005 4.350 0.419 0.000 0.249 226 T C 0.661 175.458 174.700 0.162 0.000 1.079 226 T CA 1.438 63.640 62.100 0.170 0.000 1.013 226 T CB -0.163 68.771 68.868 0.109 0.000 0.975 226 T HN 1.170 nan 8.240 nan 0.000 0.518 227 D N -1.688 118.819 120.400 0.177 0.000 2.809 227 D HA 0.182 5.073 4.640 0.419 0.000 0.336 227 D C -0.154 176.318 176.300 0.287 0.000 1.367 227 D CA -0.763 53.364 54.000 0.211 0.000 0.815 227 D CB 0.175 41.033 40.800 0.097 0.000 1.381 227 D HN -0.194 nan 8.370 nan 0.000 0.471 228 H N -0.608 118.463 119.070 0.003 0.000 2.491 228 H HA 0.109 4.917 4.556 0.419 0.000 0.290 228 H C 1.418 176.714 175.328 -0.054 0.000 1.050 228 H CA 0.777 56.809 56.048 -0.028 0.000 1.309 228 H CB -0.028 29.703 29.762 -0.051 0.000 1.392 228 H HN 0.307 nan 8.280 nan 0.000 0.554 229 I N 0.127 120.744 120.570 0.079 0.000 2.400 229 I HA -0.137 4.285 4.170 0.419 0.000 0.248 229 I C 2.084 178.236 176.117 0.058 0.000 1.109 229 I CA 0.993 62.300 61.300 0.012 0.000 1.425 229 I CB -0.816 37.180 38.000 -0.007 0.000 1.094 229 I HN 0.168 nan 8.210 nan 0.000 0.425 230 D N 0.360 120.801 120.400 0.068 0.000 2.144 230 D HA -0.244 4.647 4.640 0.419 0.000 0.199 230 D C 2.135 178.459 176.300 0.040 0.000 0.984 230 D CA 1.211 55.248 54.000 0.061 0.000 0.834 230 D CB 0.171 41.010 40.800 0.066 0.000 0.955 230 D HN 0.170 nan 8.370 nan 0.000 0.465 231 Q N -0.198 119.626 119.800 0.039 0.000 2.020 231 Q HA -0.098 4.494 4.340 0.419 0.000 0.202 231 Q C 2.077 178.025 176.000 -0.086 0.000 0.982 231 Q CA 1.262 57.063 55.803 -0.003 0.000 0.838 231 Q CB -0.681 28.055 28.738 -0.004 0.000 0.899 231 Q HN 0.377 nan 8.270 nan 0.000 0.423 232 L N 0.350 121.528 121.223 -0.076 0.000 2.131 232 L HA -0.106 4.485 4.340 0.419 0.000 0.210 232 L C 1.948 178.788 176.870 -0.050 0.000 1.092 232 L CA 1.827 56.608 54.840 -0.098 0.000 0.759 232 L CB -0.343 41.687 42.059 -0.048 0.000 0.903 232 L HN 0.143 nan 8.230 nan 0.000 0.435 233 K N -0.914 119.492 120.400 0.010 0.000 2.025 233 K HA -0.092 4.479 4.320 0.419 0.000 0.207 233 K C 2.057 178.656 176.600 -0.002 0.000 1.049 233 K CA 1.502 57.806 56.287 0.028 0.000 0.933 233 K CB -0.199 32.335 32.500 0.057 0.000 0.714 233 K HN 0.319 nan 8.250 nan 0.000 0.438 234 L N 0.744 121.963 121.223 -0.008 0.000 2.042 234 L HA -0.233 4.359 4.340 0.419 0.000 0.210 234 L C 2.295 179.146 176.870 -0.031 0.000 1.076 234 L CA 1.306 56.169 54.840 0.038 0.000 0.749 234 L CB -0.447 41.673 42.059 0.101 0.000 0.893 234 L HN 0.229 nan 8.230 nan 0.000 0.432 235 I N -0.436 119.928 120.570 -0.343 0.000 2.252 235 I HA -0.288 4.133 4.170 0.419 0.000 0.245 235 I C 2.363 178.401 176.117 -0.132 0.000 1.102 235 I CA 1.128 62.072 61.300 -0.594 0.000 1.385 235 I CB -0.175 37.447 38.000 -0.630 0.000 1.064 235 I HN 0.206 nan 8.210 nan 0.000 0.414 236 L N -0.016 121.168 121.223 -0.066 0.000 2.201 236 L HA -0.149 4.443 4.340 0.419 0.000 0.212 236 L C 2.681 179.577 176.870 0.044 0.000 1.105 236 L CA 0.927 55.770 54.840 0.006 0.000 0.775 236 L CB -0.663 41.397 42.059 0.002 0.000 0.913 236 L HN 0.223 nan 8.230 nan 0.000 0.440 237 R N 0.139 120.664 120.500 0.042 0.000 2.105 237 R HA -0.189 4.402 4.340 0.419 0.000 0.239 237 R C 2.200 178.547 176.300 0.079 0.000 1.135 237 R CA 1.489 57.620 56.100 0.052 0.000 0.967 237 R CB -0.204 30.122 30.300 0.044 0.000 0.861 237 R HN 0.261 nan 8.270 nan 0.000 0.442 238 L N -0.004 121.298 121.223 0.132 0.000 2.168 238 L HA -0.051 4.541 4.340 0.419 0.000 0.203 238 L C 1.953 178.968 176.870 0.242 0.000 1.078 238 L CA 1.081 56.006 54.840 0.141 0.000 0.780 238 L CB 0.128 42.285 42.059 0.163 0.000 0.939 238 L HN -0.026 nan 8.230 nan 0.000 0.451 239 V N -2.197 117.872 119.914 0.259 0.000 3.506 239 V HA 0.555 4.926 4.120 0.419 0.000 0.263 239 V C 1.045 177.249 176.094 0.184 0.000 1.203 239 V CA 0.085 62.567 62.300 0.304 0.000 1.133 239 V CB -1.436 30.586 31.823 0.331 0.000 0.802 239 V HN 0.595 nan 8.190 nan 0.000 0.459 240 G N 1.309 110.185 108.800 0.127 0.000 2.716 240 G HA2 -0.066 4.145 3.960 0.419 0.000 0.686 240 G HA3 -0.066 4.145 3.960 0.419 0.000 0.686 240 G C -0.183 174.750 174.900 0.055 0.000 1.337 240 G CA -0.283 44.865 45.100 0.080 0.000 0.829 240 G HN 1.331 nan 8.290 nan 0.000 0.599 241 T N 0.322 114.896 114.554 0.034 0.000 2.906 241 T HA 0.488 5.089 4.350 0.419 0.000 0.320 241 T C -1.932 172.784 174.700 0.026 0.000 1.088 241 T CA -0.330 61.783 62.100 0.021 0.000 1.120 241 T CB 0.868 69.741 68.868 0.009 0.000 1.000 241 T HN 0.547 nan 8.240 nan 0.000 0.550 242 P HA 0.277 nan 4.420 nan 0.000 0.264 242 P C 0.679 177.996 177.300 0.028 0.000 1.193 242 P CA 0.005 63.120 63.100 0.026 0.000 0.763 242 P CB 0.137 31.853 31.700 0.026 0.000 0.810 243 G N 1.862 110.680 108.800 0.030 0.000 2.588 243 G HA2 0.333 4.545 3.960 0.419 0.000 0.278 243 G HA3 0.333 4.545 3.960 0.419 0.000 0.278 243 G C 1.107 176.024 174.900 0.029 0.000 1.307 243 G CA -0.047 45.069 45.100 0.027 0.000 1.016 243 G HN 0.460 nan 8.290 nan 0.000 0.503 244 A N -1.333 121.502 122.820 0.026 0.000 2.070 244 A HA -0.015 4.556 4.320 0.419 0.000 0.220 244 A C 2.017 179.620 177.584 0.031 0.000 1.159 244 A CA 1.871 53.925 52.037 0.027 0.000 0.656 244 A CB -0.367 18.646 19.000 0.021 0.000 0.800 244 A HN 0.720 nan 8.150 nan 0.000 0.453 245 E N -0.455 119.763 120.200 0.031 0.000 2.051 245 E HA -0.189 4.412 4.350 0.419 0.000 0.192 245 E C 1.923 178.550 176.600 0.045 0.000 0.991 245 E CA 1.572 57.992 56.400 0.034 0.000 0.799 245 E CB -0.140 29.578 29.700 0.031 0.000 0.748 245 E HN 0.578 nan 8.360 nan 0.000 0.449 246 L N 0.536 121.788 121.223 0.048 0.000 2.240 246 L HA -0.006 4.585 4.340 0.419 0.000 0.211 246 L C 2.154 179.074 176.870 0.082 0.000 1.106 246 L CA 0.979 55.857 54.840 0.063 0.000 0.793 246 L CB -0.204 41.884 42.059 0.048 0.000 0.927 246 L HN 0.098 nan 8.230 nan 0.000 0.446 247 L N -0.473 120.790 121.223 0.067 0.000 2.275 247 L HA -0.175 4.416 4.340 0.419 0.000 0.215 247 L C 2.415 179.329 176.870 0.075 0.000 1.119 247 L CA 1.154 56.039 54.840 0.075 0.000 0.790 247 L CB -0.294 41.798 42.059 0.055 0.000 0.919 247 L HN 0.271 nan 8.230 nan 0.000 0.443 248 K N -0.246 120.190 120.400 0.059 0.000 2.211 248 K HA -0.172 4.399 4.320 0.419 0.000 0.204 248 K C 1.367 177.999 176.600 0.054 0.000 1.047 248 K CA 1.125 57.440 56.287 0.046 0.000 0.935 248 K CB 0.076 32.598 32.500 0.036 0.000 0.728 248 K HN 0.316 nan 8.250 nan 0.000 0.452 249 K N 0.232 120.690 120.400 0.097 0.000 2.387 249 K HA 0.167 4.738 4.320 0.419 0.000 0.198 249 K C -0.005 176.696 176.600 0.168 0.000 1.022 249 K CA 0.124 56.484 56.287 0.121 0.000 1.128 249 K CB 0.535 33.145 32.500 0.182 0.000 0.853 249 K HN 0.087 nan 8.250 nan 0.000 0.523 250 I N 1.827 122.502 120.570 0.174 0.000 2.304 250 I HA -0.001 4.420 4.170 0.419 0.000 0.291 250 I C 1.116 177.234 176.117 0.001 0.000 1.018 250 I CA -0.209 61.209 61.300 0.196 0.000 1.260 250 I CB 1.721 39.910 38.000 0.316 0.000 1.390 250 I HN 0.015 nan 8.210 nan 0.000 0.475 251 S N 2.917 118.515 115.700 -0.170 0.000 2.357 251 S HA -0.106 4.615 4.470 0.419 0.000 0.221 251 S C 1.095 175.642 174.600 -0.088 0.000 1.031 251 S CA 0.465 58.565 58.200 -0.167 0.000 0.982 251 S CB -0.250 62.781 63.200 -0.281 0.000 0.853 251 S HN 0.750 nan 8.310 nan 0.000 0.458 252 S N 2.137 117.792 115.700 -0.075 0.000 2.465 252 S HA 0.160 4.881 4.470 0.419 0.000 0.280 252 S C 0.667 175.283 174.600 0.027 0.000 1.232 252 S CA -0.575 57.615 58.200 -0.018 0.000 1.066 252 S CB 0.680 63.882 63.200 0.003 0.000 0.929 252 S HN 0.333 nan 8.310 nan 0.000 0.494 253 E N 3.569 123.780 120.200 0.018 0.000 2.108 253 E HA -0.202 4.399 4.350 0.419 0.000 0.203 253 E C 2.075 178.708 176.600 0.055 0.000 1.022 253 E CA 1.673 58.092 56.400 0.032 0.000 0.823 253 E CB -0.644 29.068 29.700 0.021 0.000 0.744 253 E HN 0.757 nan 8.360 nan 0.000 0.456 254 S N 0.212 115.942 115.700 0.051 0.000 2.434 254 S HA -0.349 4.373 4.470 0.419 0.000 0.240 254 S C 2.073 176.733 174.600 0.100 0.000 1.052 254 S CA 2.125 60.363 58.200 0.064 0.000 1.198 254 S CB -0.683 62.545 63.200 0.045 0.000 1.124 254 S HN 0.413 nan 8.310 nan 0.000 0.426 255 A N 1.554 124.442 122.820 0.113 0.000 1.851 255 A HA -0.142 4.429 4.320 0.419 0.000 0.216 255 A C 2.277 179.960 177.584 0.164 0.000 1.195 255 A CA 1.908 54.038 52.037 0.156 0.000 0.622 255 A CB -0.911 18.221 19.000 0.221 0.000 0.831 255 A HN 0.690 nan 8.150 nan 0.000 0.444 256 R N -0.533 120.045 120.500 0.131 0.000 2.127 256 R HA -0.125 4.466 4.340 0.419 0.000 0.238 256 R C 1.834 178.190 176.300 0.093 0.000 1.134 256 R CA 1.424 57.587 56.100 0.106 0.000 0.975 256 R CB -0.325 30.022 30.300 0.078 0.000 0.865 256 R HN 0.575 nan 8.270 nan 0.000 0.447 257 N N -0.249 118.510 118.700 0.099 0.000 2.250 257 N HA -0.165 4.826 4.740 0.419 0.000 0.181 257 N C 1.545 177.117 175.510 0.104 0.000 1.017 257 N CA 0.972 54.072 53.050 0.083 0.000 0.866 257 N CB -0.256 38.277 38.487 0.077 0.000 0.985 257 N HN 0.235 nan 8.380 nan 0.000 0.429 258 Y N 2.345 122.660 120.300 0.025 0.000 2.089 258 Y HA -0.137 4.664 4.550 0.419 0.000 0.282 258 Y C 2.277 178.187 175.900 0.016 0.000 1.139 258 Y CA 1.353 59.465 58.100 0.020 0.000 1.123 258 Y CB -0.342 38.131 38.460 0.023 0.000 0.980 258 Y HN -0.114 nan 8.280 nan 0.000 0.493 259 I N 0.719 121.365 120.570 0.128 0.000 2.118 259 I HA -0.369 4.053 4.170 0.419 0.000 0.241 259 I C 2.227 178.321 176.117 -0.038 0.000 1.070 259 I CA 1.794 63.113 61.300 0.032 0.000 1.327 259 I CB -1.636 36.420 38.000 0.094 0.000 1.034 259 I HN 0.454 nan 8.210 nan 0.000 0.405 260 Q N -0.034 119.763 119.800 -0.005 0.000 2.291 260 Q HA -0.099 4.492 4.340 0.419 0.000 0.205 260 Q C 2.342 178.312 176.000 -0.050 0.000 0.970 260 Q CA 1.187 56.980 55.803 -0.016 0.000 0.876 260 Q CB -0.080 28.662 28.738 0.007 0.000 0.935 260 Q HN 0.422 nan 8.270 nan 0.000 0.455 261 S N 0.645 116.291 115.700 -0.090 0.000 2.406 261 S HA 0.010 4.731 4.470 0.419 0.000 0.228 261 S C 0.861 175.360 174.600 -0.168 0.000 1.020 261 S CA 0.428 58.553 58.200 -0.126 0.000 0.965 261 S CB 0.008 63.111 63.200 -0.161 0.000 0.798 261 S HN 0.252 nan 8.310 nan 0.000 0.488 262 L N 2.243 123.334 121.223 -0.221 0.000 2.350 262 L HA 0.372 4.964 4.340 0.419 0.000 0.275 262 L C 0.324 177.134 176.870 -0.100 0.000 1.099 262 L CA -0.848 53.880 54.840 -0.187 0.000 0.808 262 L CB 0.126 42.046 42.059 -0.231 0.000 1.149 262 L HN -0.045 nan 8.230 nan 0.000 0.442 263 T N 0.395 114.906 114.554 -0.071 0.000 2.903 263 T HA 0.042 4.644 4.350 0.419 0.000 0.314 263 T C 0.288 174.968 174.700 -0.033 0.000 1.078 263 T CA -0.794 61.280 62.100 -0.043 0.000 1.114 263 T CB 0.412 69.262 68.868 -0.031 0.000 0.987 263 T HN 0.427 nan 8.240 nan 0.000 0.548 264 Q N 1.051 120.839 119.800 -0.020 0.000 2.310 264 Q HA 0.056 4.647 4.340 0.419 0.000 0.315 264 Q C -0.506 175.492 176.000 -0.004 0.000 1.081 264 Q CA 0.573 56.371 55.803 -0.008 0.000 0.981 264 Q CB 0.157 28.894 28.738 -0.001 0.000 1.184 264 Q HN 0.515 nan 8.270 nan 0.000 0.389 265 M N 5.453 125.055 119.600 0.004 0.000 2.205 265 M HA 0.333 5.064 4.480 0.419 0.000 0.344 265 M C -2.122 174.193 176.300 0.026 0.000 1.085 265 M CA -2.307 53.001 55.300 0.013 0.000 1.001 265 M CB 1.419 34.029 32.600 0.016 0.000 1.626 265 M HN 0.278 nan 8.290 nan 0.000 0.442 266 P HA 0.161 nan 4.420 nan 0.000 0.274 266 P C -1.194 176.142 177.300 0.061 0.000 1.237 266 P CA -0.545 62.578 63.100 0.038 0.000 0.793 266 P CB 0.457 32.176 31.700 0.031 0.000 0.977 267 K N 2.269 122.713 120.400 0.073 0.000 2.339 267 K HA 0.262 4.833 4.320 0.419 0.000 0.286 267 K C 0.134 176.813 176.600 0.132 0.000 1.050 267 K CA -0.037 56.320 56.287 0.117 0.000 0.956 267 K CB -0.053 32.508 32.500 0.101 0.000 0.990 267 K HN 0.328 nan 8.250 nan 0.000 0.475 268 M N 2.861 122.577 119.600 0.194 0.000 2.227 268 M HA 0.110 4.841 4.480 0.419 0.000 0.316 268 M C 0.478 176.938 176.300 0.267 0.000 1.144 268 M CA -0.467 54.940 55.300 0.177 0.000 1.121 268 M CB 0.659 33.329 32.600 0.117 0.000 1.440 268 M HN 0.603 nan 8.290 nan 0.000 0.473 269 N N 1.557 120.366 118.700 0.180 0.000 2.406 269 N HA 0.066 5.058 4.740 0.419 0.000 0.269 269 N C 0.286 175.968 175.510 0.286 0.000 1.210 269 N CA 0.280 53.439 53.050 0.181 0.000 0.966 269 N CB 0.218 38.760 38.487 0.091 0.000 1.293 269 N HN 0.562 nan 8.380 nan 0.000 0.491 270 F N 1.357 121.344 119.950 0.062 0.000 2.202 270 F HA -0.261 4.517 4.527 0.418 0.000 0.301 270 F C 2.377 178.265 175.800 0.146 0.000 1.082 270 F CA 0.547 58.632 58.000 0.141 0.000 1.313 270 F CB 0.127 39.265 39.000 0.230 0.000 1.024 270 F HN 0.551 nan 8.300 nan 0.000 0.495 271 A N 0.283 123.274 122.820 0.284 0.000 1.986 271 A HA -0.250 4.321 4.320 0.419 0.000 0.220 271 A C 1.784 179.425 177.584 0.096 0.000 1.171 271 A CA 2.138 54.273 52.037 0.164 0.000 0.640 271 A CB -0.580 18.482 19.000 0.103 0.000 0.811 271 A HN 0.351 nan 8.150 nan 0.000 0.451 272 N N -0.985 117.751 118.700 0.061 0.000 2.392 272 N HA 0.051 5.042 4.740 0.419 0.000 0.177 272 N C 1.438 176.888 175.510 -0.099 0.000 1.066 272 N CA 0.990 54.035 53.050 -0.008 0.000 0.895 272 N CB 0.198 38.682 38.487 -0.004 0.000 0.988 272 N HN 0.276 nan 8.380 nan 0.000 0.457 273 V N -0.243 119.555 119.914 -0.192 0.000 2.446 273 V HA 0.018 4.389 4.120 0.419 0.000 0.244 273 V C 0.865 176.575 176.094 -0.639 0.000 1.039 273 V CA 1.151 63.144 62.300 -0.512 0.000 1.045 273 V CB -0.350 30.960 31.823 -0.855 0.000 0.681 273 V HN 0.101 nan 8.190 nan 0.000 0.459 274 F N 0.079 119.973 119.950 -0.094 0.000 2.645 274 F HA 0.290 5.069 4.527 0.419 0.000 0.300 274 F C 1.538 177.309 175.800 -0.048 0.000 1.115 274 F CA -0.583 57.364 58.000 -0.089 0.000 1.355 274 F CB -0.946 37.996 39.000 -0.098 0.000 1.026 274 F HN 0.080 nan 8.300 nan 0.000 0.536 275 I N 0.037 120.633 120.570 0.043 0.000 4.870 275 I HA -0.397 4.024 4.170 0.419 0.000 0.044 275 I C 2.000 178.153 176.117 0.059 0.000 0.635 275 I CA 1.827 63.146 61.300 0.032 0.000 0.323 275 I CB -1.579 36.419 38.000 -0.004 0.000 0.377 275 I HN 0.181 nan 8.210 nan 0.000 0.156 276 G N 0.879 109.707 108.800 0.046 0.000 3.562 276 G HA2 0.629 4.840 3.960 0.419 0.000 0.279 276 G HA3 0.629 4.840 3.960 0.419 0.000 0.279 276 G C 0.266 175.198 174.900 0.053 0.000 1.314 276 G CA 0.211 45.337 45.100 0.043 0.000 1.189 276 G HN 0.899 nan 8.290 nan 0.000 0.562 277 A N 0.410 123.271 122.820 0.069 0.000 2.287 277 A HA 0.500 5.071 4.320 0.419 0.000 0.273 277 A C 0.682 178.294 177.584 0.045 0.000 1.091 277 A CA -0.681 51.389 52.037 0.055 0.000 0.817 277 A CB 0.351 19.376 19.000 0.042 0.000 1.069 277 A HN 0.321 nan 8.150 nan 0.000 0.492 278 N N 0.630 119.363 118.700 0.054 0.000 2.294 278 N HA 0.009 5.000 4.740 0.419 0.000 0.263 278 N C -1.849 173.678 175.510 0.028 0.000 1.281 278 N CA -1.171 51.923 53.050 0.073 0.000 0.846 278 N CB 0.672 39.264 38.487 0.174 0.000 1.061 278 N HN 0.162 nan 8.380 nan 0.000 0.478 279 P HA -0.089 nan 4.420 nan 0.000 0.219 279 P C 1.458 178.769 177.300 0.017 0.000 1.146 279 P CA 0.935 64.052 63.100 0.028 0.000 0.808 279 P CB 0.280 32.001 31.700 0.035 0.000 0.779 280 L N -1.088 120.167 121.223 0.053 0.000 2.056 280 L HA -0.139 4.452 4.340 0.419 0.000 0.207 280 L C 2.497 179.270 176.870 -0.162 0.000 1.078 280 L CA 1.416 56.318 54.840 0.104 0.000 0.749 280 L CB -1.149 41.069 42.059 0.265 0.000 0.901 280 L HN -0.039 nan 8.230 nan 0.000 0.433 281 A N -0.109 122.448 122.820 -0.437 0.000 1.873 281 A HA -0.196 4.376 4.320 0.419 0.000 0.218 281 A C 2.318 179.593 177.584 -0.516 0.000 1.193 281 A CA 2.123 53.606 52.037 -0.923 0.000 0.629 281 A CB -0.967 17.621 19.000 -0.687 0.000 0.826 281 A HN 0.196 nan 8.150 nan 0.000 0.447 282 V N 0.448 120.206 119.914 -0.260 0.000 2.332 282 V HA -0.274 4.097 4.120 0.419 0.000 0.248 282 V C 2.354 178.412 176.094 -0.060 0.000 1.055 282 V CA 2.545 64.775 62.300 -0.116 0.000 1.038 282 V CB -0.888 30.961 31.823 0.042 0.000 0.651 282 V HN 0.718 nan 8.190 nan 0.000 0.450 283 D N -0.291 120.084 120.400 -0.043 0.000 2.117 283 D HA -0.177 4.714 4.640 0.419 0.000 0.197 283 D C 1.936 178.226 176.300 -0.017 0.000 0.987 283 D CA 1.140 55.151 54.000 0.019 0.000 0.829 283 D CB -0.136 40.737 40.800 0.123 0.000 0.961 283 D HN 0.282 nan 8.370 nan 0.000 0.460 284 L N 0.207 121.306 121.223 -0.206 0.000 2.046 284 L HA -0.035 4.557 4.340 0.419 0.000 0.208 284 L C 2.136 178.862 176.870 -0.240 0.000 1.077 284 L CA 1.412 55.986 54.840 -0.442 0.000 0.747 284 L CB -0.571 40.956 42.059 -0.888 0.000 0.896 284 L HN 0.186 nan 8.230 nan 0.000 0.432 285 L N -0.758 120.317 121.223 -0.246 0.000 2.079 285 L HA -0.249 4.342 4.340 0.419 0.000 0.210 285 L C 2.519 179.430 176.870 0.068 0.000 1.081 285 L CA 1.532 56.279 54.840 -0.154 0.000 0.752 285 L CB -0.357 41.519 42.059 -0.305 0.000 0.896 285 L HN 0.389 nan 8.230 nan 0.000 0.433 286 E N 0.018 120.223 120.200 0.008 0.000 2.106 286 E HA -0.212 4.389 4.350 0.419 0.000 0.192 286 E C 2.038 178.573 176.600 -0.108 0.000 0.984 286 E CA 1.069 57.339 56.400 -0.218 0.000 0.806 286 E CB 0.212 29.688 29.700 -0.373 0.000 0.750 286 E HN 0.313 nan 8.360 nan 0.000 0.458 287 K N -0.671 119.703 120.400 -0.043 0.000 2.366 287 K HA 0.036 4.608 4.320 0.419 0.000 0.198 287 K C 1.798 178.420 176.600 0.038 0.000 1.044 287 K CA 0.723 57.015 56.287 0.007 0.000 0.973 287 K CB 0.192 32.717 32.500 0.042 0.000 0.767 287 K HN 0.174 nan 8.250 nan 0.000 0.475 288 M N 0.000 119.610 119.600 0.016 0.000 2.357 288 M HA 0.034 4.765 4.480 0.419 0.000 0.266 288 M C 0.771 177.101 176.300 0.051 0.000 1.095 288 M CA 0.869 56.187 55.300 0.031 0.000 1.156 288 M CB 0.299 32.879 32.600 -0.034 0.000 1.365 288 M HN -0.028 nan 8.290 nan 0.000 0.447 289 L N 1.830 123.061 121.223 0.014 0.000 2.934 289 L HA 0.228 4.819 4.340 0.419 0.000 0.233 289 L C -0.742 176.311 176.870 0.306 0.000 1.358 289 L CA -0.582 54.209 54.840 -0.081 0.000 1.233 289 L CB -0.324 41.663 42.059 -0.120 0.000 1.594 289 L HN -0.034 nan 8.230 nan 0.000 0.439 290 V N 0.655 120.793 119.914 0.373 0.000 2.427 290 V HA 0.093 4.465 4.120 0.419 0.000 0.286 290 V C 1.096 177.407 176.094 0.361 0.000 1.034 290 V CA -0.525 61.967 62.300 0.320 0.000 0.893 290 V CB 2.369 34.295 31.823 0.172 0.000 0.982 290 V HN 0.329 nan 8.190 nan 0.000 0.452 291 L N 2.426 123.783 121.223 0.223 0.000 2.017 291 L HA -0.017 4.574 4.340 0.419 0.000 0.208 291 L C 1.407 178.256 176.870 -0.035 0.000 1.073 291 L CA 1.619 56.465 54.840 0.011 0.000 0.745 291 L CB -0.575 41.472 42.059 -0.020 0.000 0.894 291 L HN 0.769 nan 8.230 nan 0.000 0.432 292 D N -0.967 119.448 120.400 0.025 0.000 2.349 292 D HA -0.043 4.848 4.640 0.419 0.000 0.266 292 D C 1.365 177.688 176.300 0.039 0.000 1.293 292 D CA 0.600 54.612 54.000 0.020 0.000 0.926 292 D CB 0.950 41.776 40.800 0.044 0.000 1.090 292 D HN 0.295 nan 8.370 nan 0.000 0.502 293 S N 2.556 118.262 115.700 0.011 0.000 2.500 293 S HA -0.163 4.558 4.470 0.419 0.000 0.239 293 S C 1.073 175.716 174.600 0.071 0.000 0.989 293 S CA 0.554 58.783 58.200 0.047 0.000 0.951 293 S CB 0.164 63.385 63.200 0.035 0.000 0.759 293 S HN 0.426 nan 8.310 nan 0.000 0.523 294 D N 1.142 121.584 120.400 0.070 0.000 2.277 294 D HA 0.098 4.989 4.640 0.419 0.000 0.208 294 D C 1.463 177.800 176.300 0.062 0.000 0.962 294 D CA 0.759 54.798 54.000 0.067 0.000 0.865 294 D CB 0.005 40.844 40.800 0.065 0.000 0.939 294 D HN 0.273 nan 8.370 nan 0.000 0.510 295 K N 0.218 120.657 120.400 0.065 0.000 2.353 295 K HA 0.134 4.705 4.320 0.419 0.000 0.195 295 K C 0.487 177.131 176.600 0.074 0.000 1.031 295 K CA -0.234 56.090 56.287 0.062 0.000 1.079 295 K CB 0.339 32.872 32.500 0.056 0.000 0.857 295 K HN -0.064 nan 8.250 nan 0.000 0.535 296 R N 1.141 121.696 120.500 0.092 0.000 2.570 296 R HA 0.125 4.716 4.340 0.419 0.000 0.277 296 R C -0.058 176.301 176.300 0.099 0.000 1.039 296 R CA -0.029 56.139 56.100 0.113 0.000 1.065 296 R CB 0.079 30.467 30.300 0.146 0.000 0.964 296 R HN 0.108 nan 8.270 nan 0.000 0.428 297 I N 3.621 124.249 120.570 0.096 0.000 2.813 297 I HA -0.003 4.418 4.170 0.419 0.000 0.287 297 I C 0.359 176.536 176.117 0.101 0.000 1.196 297 I CA 0.395 61.751 61.300 0.092 0.000 1.421 297 I CB 0.796 38.852 38.000 0.094 0.000 1.365 297 I HN 0.893 nan 8.210 nan 0.000 0.591 298 T N 3.578 118.190 114.554 0.097 0.000 2.881 298 T HA 0.479 5.081 4.350 0.419 0.000 0.278 298 T C 1.029 175.797 174.700 0.113 0.000 0.982 298 T CA -0.204 61.962 62.100 0.110 0.000 0.989 298 T CB 1.589 70.515 68.868 0.096 0.000 1.058 298 T HN 0.702 nan 8.240 nan 0.000 0.529 299 A N 1.073 123.976 122.820 0.139 0.000 1.883 299 A HA 0.119 4.691 4.320 0.419 0.000 0.217 299 A C 2.650 180.259 177.584 0.042 0.000 1.186 299 A CA 2.043 54.119 52.037 0.066 0.000 0.624 299 A CB -1.626 17.392 19.000 0.029 0.000 0.822 299 A HN 1.290 nan 8.150 nan 0.000 0.444 300 A N -1.044 121.814 122.820 0.063 0.000 1.972 300 A HA -0.217 4.355 4.320 0.419 0.000 0.219 300 A C 2.120 179.743 177.584 0.065 0.000 1.169 300 A CA 1.780 53.854 52.037 0.061 0.000 0.635 300 A CB -0.505 18.539 19.000 0.073 0.000 0.810 300 A HN 0.686 nan 8.150 nan 0.000 0.446 301 Q N -0.887 118.958 119.800 0.076 0.000 2.083 301 Q HA 0.015 4.606 4.340 0.419 0.000 0.198 301 Q C 2.447 178.515 176.000 0.114 0.000 0.969 301 Q CA 1.148 57.002 55.803 0.084 0.000 0.838 301 Q CB -0.346 28.444 28.738 0.087 0.000 0.900 301 Q HN 0.669 nan 8.270 nan 0.000 0.436 302 A N 0.883 123.777 122.820 0.123 0.000 1.940 302 A HA -0.166 4.406 4.320 0.419 0.000 0.219 302 A C 1.990 179.725 177.584 0.252 0.000 1.176 302 A CA 1.093 53.247 52.037 0.195 0.000 0.631 302 A CB -0.688 18.404 19.000 0.154 0.000 0.814 302 A HN 0.319 nan 8.150 nan 0.000 0.446 303 L N -1.201 120.075 121.223 0.088 0.000 2.353 303 L HA -0.135 4.456 4.340 0.419 0.000 0.220 303 L C 2.515 179.340 176.870 -0.074 0.000 1.133 303 L CA 0.774 55.636 54.840 0.037 0.000 0.798 303 L CB -0.208 41.858 42.059 0.013 0.000 0.922 303 L HN 0.454 nan 8.230 nan 0.000 0.445 304 A N -2.439 120.324 122.820 -0.096 0.000 2.348 304 A HA 0.006 4.577 4.320 0.419 0.000 0.224 304 A C 0.861 178.468 177.584 0.038 0.000 1.227 304 A CA -0.238 51.641 52.037 -0.263 0.000 0.885 304 A CB -0.387 18.531 19.000 -0.137 0.000 0.933 304 A HN 0.303 nan 8.150 nan 0.000 0.506 305 H N 0.105 119.241 119.070 0.109 0.000 2.771 305 H HA 0.344 5.151 4.556 0.418 0.000 0.364 305 H C 1.353 176.746 175.328 0.107 0.000 1.133 305 H CA 0.465 56.578 56.048 0.109 0.000 1.423 305 H CB 1.183 31.022 29.762 0.129 0.000 1.425 305 H HN 0.106 nan 8.280 nan 0.000 0.606 306 A N 4.641 127.434 122.820 -0.045 0.000 2.070 306 A HA -0.239 4.332 4.320 0.419 0.000 0.220 306 A C 1.975 179.655 177.584 0.160 0.000 1.159 306 A CA 1.233 53.292 52.037 0.036 0.000 0.656 306 A CB -0.992 17.953 19.000 -0.091 0.000 0.800 306 A HN 0.834 nan 8.150 nan 0.000 0.453 307 Y N -0.557 119.834 120.300 0.152 0.000 2.384 307 Y HA -0.139 4.662 4.550 0.418 0.000 0.289 307 Y C 0.792 176.514 175.900 -0.296 0.000 1.152 307 Y CA 1.128 59.110 58.100 -0.197 0.000 1.258 307 Y CB -0.305 37.847 38.460 -0.513 0.000 0.979 307 Y HN 0.333 nan 8.280 nan 0.000 0.549 308 F N -1.450 118.613 119.950 0.189 0.000 2.708 308 F HA 0.385 5.165 4.527 0.422 0.000 0.300 308 F C 1.879 177.734 175.800 0.091 0.000 1.118 308 F CA 0.105 58.183 58.000 0.130 0.000 1.307 308 F CB -0.316 38.852 39.000 0.280 0.000 0.986 308 F HN 0.018 nan 8.300 nan 0.000 0.522 309 A N 0.149 123.067 122.820 0.162 0.000 2.032 309 A HA -0.278 4.294 4.320 0.419 0.000 0.221 309 A C 2.004 179.585 177.584 -0.005 0.000 1.165 309 A CA 1.849 53.946 52.037 0.099 0.000 0.645 309 A CB -0.367 18.655 19.000 0.037 0.000 0.807 309 A HN 0.428 nan 8.150 nan 0.000 0.453 310 Q N -2.310 117.417 119.800 -0.121 0.000 2.331 310 Q HA 0.040 4.632 4.340 0.419 0.000 0.203 310 Q C 1.071 176.734 176.000 -0.561 0.000 0.944 310 Q CA 1.325 56.908 55.803 -0.368 0.000 0.892 310 Q CB -0.205 28.212 28.738 -0.535 0.000 0.983 310 Q HN 0.876 nan 8.270 nan 0.000 0.482 311 Y N -2.119 118.073 120.300 -0.180 0.000 2.467 311 Y HA 0.178 4.979 4.550 0.419 0.000 0.259 311 Y C 0.503 176.123 175.900 -0.466 0.000 1.084 311 Y CA -0.659 57.181 58.100 -0.435 0.000 1.275 311 Y CB 0.371 38.347 38.460 -0.807 0.000 1.208 311 Y HN 0.071 nan 8.280 nan 0.000 0.511 312 H N 1.755 120.750 119.070 -0.125 0.000 2.964 312 H HA 0.215 5.021 4.556 0.417 0.000 0.328 312 H C -1.037 174.343 175.328 0.087 0.000 1.030 312 H CA 0.117 56.216 56.048 0.084 0.000 1.445 312 H CB 0.424 30.313 29.762 0.212 0.000 1.449 312 H HN 0.070 nan 8.280 nan 0.000 0.581 313 D N 6.338 126.566 120.400 -0.286 0.000 2.375 313 D HA 0.167 5.059 4.640 0.419 0.000 0.241 313 D C -2.212 173.922 176.300 -0.276 0.000 1.361 313 D CA -1.981 51.823 54.000 -0.328 0.000 0.995 313 D CB 1.598 42.346 40.800 -0.086 0.000 1.312 313 D HN 0.350 nan 8.370 nan 0.000 0.576 314 P HA -0.026 nan 4.420 nan 0.000 0.225 314 P C 0.432 177.731 177.300 -0.003 0.000 1.148 314 P CA 0.592 63.646 63.100 -0.076 0.000 0.779 314 P CB 0.622 32.316 31.700 -0.009 0.000 0.780 315 D N -0.754 119.626 120.400 -0.032 0.000 2.349 315 D HA -0.032 4.859 4.640 0.419 0.000 0.215 315 D C 0.478 176.784 176.300 0.010 0.000 1.016 315 D CA 0.837 54.836 54.000 -0.003 0.000 0.870 315 D CB -0.123 40.669 40.800 -0.013 0.000 0.917 315 D HN 0.099 nan 8.370 nan 0.000 0.524 316 D N 0.285 120.696 120.400 0.017 0.000 2.819 316 D HA 0.078 4.969 4.640 0.419 0.000 0.326 316 D C -0.778 175.555 176.300 0.055 0.000 1.408 316 D CA -0.100 53.916 54.000 0.027 0.000 0.811 316 D CB 0.007 40.820 40.800 0.022 0.000 1.148 316 D HN -0.075 nan 8.370 nan 0.000 0.457 317 E N 1.287 121.534 120.200 0.079 0.000 3.374 317 E HA 0.249 4.850 4.350 0.419 0.000 0.223 317 E C -2.380 174.300 176.600 0.133 0.000 1.210 317 E CA -1.560 54.907 56.400 0.112 0.000 0.987 317 E CB 1.511 31.293 29.700 0.137 0.000 1.322 317 E HN 0.192 nan 8.360 nan 0.000 0.404 318 P HA 0.051 nan 4.420 nan 0.000 0.273 318 P C -0.133 177.327 177.300 0.267 0.000 1.250 318 P CA -0.393 62.814 63.100 0.178 0.000 0.793 318 P CB 0.790 32.585 31.700 0.159 0.000 1.011 319 V N -2.978 117.053 119.914 0.194 0.000 2.994 319 V HA 0.879 5.250 4.120 0.419 0.000 0.318 319 V C -0.056 176.038 176.094 0.001 0.000 1.085 319 V CA -1.439 60.910 62.300 0.082 0.000 0.998 319 V CB 0.948 32.786 31.823 0.026 0.000 1.063 319 V HN 0.693 nan 8.190 nan 0.000 0.447 320 A N 0.851 123.461 122.820 -0.350 0.000 2.302 320 A HA 0.571 5.142 4.320 0.419 0.000 0.285 320 A C -0.030 177.493 177.584 -0.102 0.000 1.105 320 A CA -0.535 51.200 52.037 -0.503 0.000 0.816 320 A CB 0.025 18.486 19.000 -0.898 0.000 1.067 320 A HN 0.948 nan 8.150 nan 0.000 0.489 321 D N 1.182 121.581 120.400 -0.001 0.000 2.362 321 D HA 0.271 5.163 4.640 0.419 0.000 0.238 321 D C -2.280 174.139 176.300 0.198 0.000 1.212 321 D CA -0.473 53.591 54.000 0.107 0.000 0.902 321 D CB -0.130 40.754 40.800 0.140 0.000 1.180 321 D HN 0.223 nan 8.370 nan 0.000 0.445 322 P HA 0.015 nan 4.420 nan 0.000 0.265 322 P C -0.868 176.533 177.300 0.169 0.000 1.193 322 P CA 0.221 63.399 63.100 0.130 0.000 0.765 322 P CB 0.113 31.860 31.700 0.078 0.000 0.823 323 Y N 2.390 122.630 120.300 -0.100 0.000 2.328 323 Y HA 0.349 4.943 4.550 0.074 0.000 0.336 323 Y C -0.461 175.359 175.900 -0.132 0.000 0.960 323 Y CA -1.255 56.651 58.100 -0.323 0.000 1.134 323 Y CB 1.072 39.096 38.460 -0.727 0.000 1.166 323 Y HN 0.227 nan 8.280 nan 0.000 0.464 324 D N 5.252 125.322 120.400 -0.548 0.000 2.374 324 D HA 0.106 4.997 4.640 0.419 0.000 0.240 324 D C -0.437 175.501 176.300 -0.604 0.000 1.229 324 D CA 0.093 53.844 54.000 -0.415 0.000 0.895 324 D CB 0.724 41.425 40.800 -0.165 0.000 1.046 324 D HN 0.782 nan 8.370 nan 0.000 0.498 325 Q N 1.682 121.179 119.800 -0.505 0.000 2.201 325 Q HA 0.089 4.680 4.340 0.419 0.000 0.236 325 Q C 1.447 177.219 176.000 -0.380 0.000 0.857 325 Q CA -0.279 55.218 55.803 -0.509 0.000 1.025 325 Q CB 0.285 28.781 28.738 -0.403 0.000 1.124 325 Q HN 0.408 nan 8.270 nan 0.000 0.473 326 S N 0.815 116.424 115.700 -0.153 0.000 2.419 326 S HA -0.248 4.473 4.470 0.419 0.000 0.235 326 S C 1.766 176.374 174.600 0.015 0.000 1.019 326 S CA 1.079 59.244 58.200 -0.059 0.000 0.982 326 S CB -0.784 62.418 63.200 0.003 0.000 0.789 326 S HN 0.659 nan 8.310 nan 0.000 0.490 327 F N 2.170 122.199 119.950 0.133 0.000 2.202 327 F HA 0.048 4.805 4.527 0.382 0.000 0.301 327 F C 2.113 178.101 175.800 0.314 0.000 1.082 327 F CA 1.214 59.393 58.000 0.298 0.000 1.313 327 F CB -0.812 38.516 39.000 0.547 0.000 1.024 327 F HN 0.072 nan 8.300 nan 0.000 0.495 328 E N 1.094 120.993 120.200 -0.501 0.000 2.160 328 E HA -0.166 4.435 4.350 0.419 0.000 0.195 328 E C 2.281 178.858 176.600 -0.039 0.000 0.991 328 E CA 1.591 57.766 56.400 -0.374 0.000 0.810 328 E CB -0.495 28.910 29.700 -0.492 0.000 0.742 328 E HN 0.660 nan 8.360 nan 0.000 0.466 329 S N 0.039 115.735 115.700 -0.007 0.000 2.593 329 S HA 0.125 4.846 4.470 0.419 0.000 0.217 329 S C 0.981 175.647 174.600 0.110 0.000 0.966 329 S CA -0.335 57.889 58.200 0.040 0.000 0.914 329 S CB 0.194 63.398 63.200 0.007 0.000 0.776 329 S HN -0.097 nan 8.310 nan 0.000 0.523 330 R N 2.446 123.067 120.500 0.202 0.000 2.491 330 R HA 0.343 4.935 4.340 0.419 0.000 0.283 330 R C -1.245 175.229 176.300 0.291 0.000 1.072 330 R CA 0.139 56.369 56.100 0.217 0.000 1.048 330 R CB 0.075 30.528 30.300 0.256 0.000 0.983 330 R HN 0.108 nan 8.270 nan 0.000 0.450 331 D N 3.826 124.316 120.400 0.151 0.000 2.460 331 D HA 0.312 5.204 4.640 0.419 0.000 0.232 331 D C -0.550 175.774 176.300 0.040 0.000 1.079 331 D CA -0.096 53.999 54.000 0.158 0.000 0.864 331 D CB 0.553 41.410 40.800 0.096 0.000 1.048 331 D HN 0.245 nan 8.370 nan 0.000 0.523 332 L N 1.140 122.385 121.223 0.036 0.000 2.283 332 L HA 0.546 5.138 4.340 0.419 0.000 0.259 332 L C -0.442 176.370 176.870 -0.096 0.000 1.027 332 L CA -1.295 53.381 54.840 -0.274 0.000 0.828 332 L CB 1.106 42.572 42.059 -0.987 0.000 1.380 332 L HN -0.014 nan 8.230 nan 0.000 0.425 333 L N 0.640 121.772 121.223 -0.151 0.000 2.421 333 L HA 0.288 4.879 4.340 0.419 0.000 0.263 333 L C 1.281 178.169 176.870 0.030 0.000 1.122 333 L CA 0.238 55.064 54.840 -0.023 0.000 0.804 333 L CB 0.537 42.568 42.059 -0.048 0.000 1.150 333 L HN 0.469 nan 8.230 nan 0.000 0.457 334 I N 0.397 121.039 120.570 0.120 0.000 2.194 334 I HA -0.299 4.122 4.170 0.419 0.000 0.246 334 I C 1.255 177.416 176.117 0.073 0.000 1.093 334 I CA 1.315 62.722 61.300 0.179 0.000 1.355 334 I CB -0.190 37.885 38.000 0.124 0.000 1.046 334 I HN 0.737 nan 8.210 nan 0.000 0.413 335 D N 0.626 121.015 120.400 -0.017 0.000 2.264 335 D HA -0.130 4.761 4.640 0.419 0.000 0.208 335 D C 2.025 178.267 176.300 -0.096 0.000 0.966 335 D CA 0.915 54.871 54.000 -0.073 0.000 0.864 335 D CB -0.123 40.633 40.800 -0.074 0.000 0.933 335 D HN 0.507 nan 8.370 nan 0.000 0.499 336 E N -0.457 119.656 120.200 -0.146 0.000 2.076 336 E HA -0.098 4.503 4.350 0.419 0.000 0.190 336 E C 2.019 178.469 176.600 -0.250 0.000 0.979 336 E CA 0.444 56.692 56.400 -0.253 0.000 0.807 336 E CB -0.233 29.228 29.700 -0.398 0.000 0.761 336 E HN 0.385 nan 8.360 nan 0.000 0.454 337 W N 1.996 123.239 121.300 -0.095 0.000 2.358 337 W HA -0.151 4.754 4.660 0.408 0.000 0.303 337 W C 2.538 179.029 176.519 -0.046 0.000 1.208 337 W CA 0.813 58.092 57.345 -0.111 0.000 1.274 337 W CB 0.033 29.500 29.460 0.012 0.000 1.138 337 W HN 0.006 nan 8.180 nan 0.000 0.515 338 K N 0.306 120.779 120.400 0.122 0.000 2.057 338 K HA -0.228 4.343 4.320 0.419 0.000 0.207 338 K C 2.319 178.957 176.600 0.063 0.000 1.049 338 K CA 1.848 58.018 56.287 -0.196 0.000 0.931 338 K CB -0.520 31.619 32.500 -0.601 0.000 0.714 338 K HN -0.016 nan 8.250 nan 0.000 0.440 339 S N 0.159 115.873 115.700 0.024 0.000 2.428 339 S HA -0.034 4.687 4.470 0.419 0.000 0.230 339 S C 1.878 176.547 174.600 0.115 0.000 1.014 339 S CA 0.669 58.913 58.200 0.072 0.000 0.957 339 S CB -0.216 62.982 63.200 -0.004 0.000 0.784 339 S HN 0.361 nan 8.310 nan 0.000 0.499 340 L N 0.788 122.043 121.223 0.053 0.000 2.046 340 L HA -0.086 4.505 4.340 0.419 0.000 0.208 340 L C 2.823 179.866 176.870 0.288 0.000 1.077 340 L CA 1.658 56.516 54.840 0.029 0.000 0.747 340 L CB -1.005 40.834 42.059 -0.367 0.000 0.896 340 L HN 0.341 nan 8.230 nan 0.000 0.432 341 T N -1.520 113.285 114.554 0.418 0.000 2.737 341 T HA -0.235 4.366 4.350 0.419 0.000 0.265 341 T C 1.699 176.633 174.700 0.390 0.000 1.038 341 T CA 1.246 63.690 62.100 0.573 0.000 1.144 341 T CB -0.380 68.957 68.868 0.782 0.000 0.866 341 T HN 0.242 nan 8.240 nan 0.000 0.434 342 Y N 2.524 122.894 120.300 0.116 0.000 2.114 342 Y HA -0.225 4.578 4.550 0.421 0.000 0.282 342 Y C 2.080 177.897 175.900 -0.137 0.000 1.165 342 Y CA 1.519 59.393 58.100 -0.377 0.000 1.148 342 Y CB -0.598 37.562 38.460 -0.499 0.000 0.972 342 Y HN 0.157 nan 8.280 nan 0.000 0.504 343 D N -0.059 120.355 120.400 0.023 0.000 2.133 343 D HA -0.181 4.710 4.640 0.419 0.000 0.195 343 D C 2.007 178.311 176.300 0.007 0.000 0.997 343 D CA 1.648 55.640 54.000 -0.012 0.000 0.840 343 D CB -0.184 40.660 40.800 0.073 0.000 0.947 343 D HN 0.480 nan 8.370 nan 0.000 0.452 344 E N 0.230 120.489 120.200 0.097 0.000 2.152 344 E HA -0.058 4.544 4.350 0.419 0.000 0.192 344 E C 2.435 179.090 176.600 0.091 0.000 0.983 344 E CA 0.110 56.583 56.400 0.121 0.000 0.818 344 E CB -0.079 29.716 29.700 0.159 0.000 0.758 344 E HN 0.183 nan 8.360 nan 0.000 0.467 345 V N 1.910 121.831 119.914 0.012 0.000 2.237 345 V HA -0.254 4.117 4.120 0.419 0.000 0.245 345 V C 2.342 178.428 176.094 -0.014 0.000 1.046 345 V CA 1.375 63.663 62.300 -0.020 0.000 1.007 345 V CB -0.418 31.329 31.823 -0.127 0.000 0.638 345 V HN 0.194 nan 8.190 nan 0.000 0.445 346 I N 1.335 121.802 120.570 -0.173 0.000 2.335 346 I HA -0.162 4.259 4.170 0.419 0.000 0.251 346 I C 2.452 178.556 176.117 -0.021 0.000 1.129 346 I CA 2.208 63.415 61.300 -0.155 0.000 1.402 346 I CB -1.410 36.408 38.000 -0.303 0.000 1.069 346 I HN 0.558 nan 8.210 nan 0.000 0.424 347 S N -0.401 115.312 115.700 0.021 0.000 2.593 347 S HA 0.009 4.730 4.470 0.419 0.000 0.217 347 S C 0.746 175.401 174.600 0.091 0.000 0.966 347 S CA -0.500 57.728 58.200 0.047 0.000 0.914 347 S CB -0.893 62.336 63.200 0.049 0.000 0.776 347 S HN 0.195 nan 8.310 nan 0.000 0.523 348 F N 3.228 123.183 119.950 0.008 0.000 2.602 348 F HA 0.351 5.120 4.527 0.403 0.000 0.385 348 F C -0.333 175.486 175.800 0.033 0.000 1.063 348 F CA -0.494 57.525 58.000 0.031 0.000 1.233 348 F CB 0.556 39.581 39.000 0.042 0.000 1.067 348 F HN -0.052 nan 8.300 nan 0.000 0.564 349 V N 8.996 128.375 119.914 -0.892 0.000 2.334 349 V HA 0.307 4.678 4.120 0.419 0.000 0.281 349 V C -1.842 173.548 176.094 -1.174 0.000 1.016 349 V CA -1.690 60.160 62.300 -0.750 0.000 0.832 349 V CB 0.826 32.438 31.823 -0.351 0.000 0.999 349 V HN 0.670 nan 8.190 nan 0.000 0.439 350 P HA 0.283 nan 4.420 nan 0.000 0.271 350 P C -2.665 174.529 177.300 -0.177 0.000 1.244 350 P CA -1.196 61.704 63.100 -0.332 0.000 0.793 350 P CB -0.209 31.527 31.700 0.061 0.000 0.984 351 P HA 0.296 nan 4.420 nan 0.000 0.274 351 P C -2.141 175.161 177.300 0.004 0.000 1.237 351 P CA -1.079 62.023 63.100 0.003 0.000 0.793 351 P CB -0.924 30.816 31.700 0.066 0.000 0.977 352 P HA 0.000 nan 4.420 nan 0.000 0.216 352 P CA 0.000 63.103 63.100 0.005 0.000 0.800 352 P CB 0.000 31.699 31.700 -0.002 0.000 0.726