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 6tim_1_B DATA FIRST_RESID 2 DATA SEQUENCE SKPQPIAAAN WKCNGSQQSL SELIDLFNST SINHDVQCVV ASTFVHLAMT DATA SEQUENCE KERLSHPKFV IAAQNAIAKS GAFTGEVSLP ILKDFGVNWI VLGHSERRAY DATA SEQUENCE YGETNEIVAD KVAAAVASGF MVIACIGETL QERESGRTAV VVLTQIAAIA DATA SEQUENCE KKLKKADWAK VVIAYEPVWA IGTGKVATPQ QAQEAHALIR SWVSSKIGAD DATA SEQUENCE VAGELRILYG GSVNGKNART LYQQRDVNGF LVGGASLKPE FVDIIKATQ 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.608 174.600 0.014 0.000 1.055 2 S CA 0.000 58.211 58.200 0.018 0.000 1.107 2 S CB 0.000 63.206 63.200 0.010 0.000 0.593 3 K N 1.630 122.046 120.400 0.028 0.000 2.328 3 K HA 0.718 5.038 4.320 0.000 0.000 0.246 3 K C -2.794 173.839 176.600 0.054 0.000 0.955 3 K CA -2.151 54.152 56.287 0.028 0.000 0.817 3 K CB 1.376 33.889 32.500 0.022 0.000 1.208 3 K HN 0.128 nan 8.250 nan 0.000 0.432 4 P HA -0.081 nan 4.420 nan 0.000 0.271 4 P C -1.034 176.320 177.300 0.090 0.000 1.233 4 P CA -0.305 62.835 63.100 0.067 0.000 0.789 4 P CB 0.399 32.139 31.700 0.067 0.000 0.951 5 Q N 2.619 122.469 119.800 0.084 0.000 2.263 5 Q HA 0.065 4.405 4.340 0.000 0.000 0.289 5 Q C -2.079 173.980 176.000 0.098 0.000 1.061 5 Q CA -1.284 54.571 55.803 0.088 0.000 0.927 5 Q CB -0.007 28.770 28.738 0.066 0.000 1.154 5 Q HN 0.248 nan 8.270 nan 0.000 0.378 6 P HA 0.162 nan 4.420 nan 0.000 0.273 6 P C -0.609 176.710 177.300 0.031 0.000 1.250 6 P CA 0.072 63.232 63.100 0.099 0.000 0.793 6 P CB 0.687 32.418 31.700 0.052 0.000 1.011 7 I N -0.221 120.362 120.570 0.022 0.000 2.545 7 I HA 0.508 4.678 4.170 0.000 0.000 0.292 7 I C -0.395 175.710 176.117 -0.021 0.000 1.040 7 I CA -0.998 60.291 61.300 -0.018 0.000 1.068 7 I CB 2.150 40.179 38.000 0.049 0.000 1.251 7 I HN 0.268 nan 8.210 nan 0.000 0.424 8 A N 5.174 127.933 122.820 -0.101 0.000 2.323 8 A HA 0.842 5.162 4.320 0.000 0.000 0.305 8 A C -0.479 177.098 177.584 -0.011 0.000 1.275 8 A CA -0.468 51.533 52.037 -0.059 0.000 0.804 8 A CB 0.840 19.647 19.000 -0.322 0.000 1.152 8 A HN 0.735 nan 8.150 nan 0.000 0.487 9 A N 2.166 125.053 122.820 0.112 0.000 2.271 9 A HA 0.733 5.053 4.320 0.000 0.000 0.317 9 A C 0.332 177.947 177.584 0.053 0.000 1.245 9 A CA 0.039 52.096 52.037 0.033 0.000 0.857 9 A CB 0.649 19.646 19.000 -0.006 0.000 1.175 9 A HN 1.918 nan 8.150 nan 0.000 0.512 10 A N 3.185 125.889 122.820 -0.194 0.000 2.279 10 A HA 0.500 4.820 4.320 0.000 0.000 0.306 10 A C 0.062 177.407 177.584 -0.398 0.000 1.300 10 A CA -0.516 51.220 52.037 -0.502 0.000 0.925 10 A CB -0.278 18.110 19.000 -1.020 0.000 1.152 10 A HN 0.746 nan 8.150 nan 0.000 0.544 11 N N 3.139 121.734 118.700 -0.176 0.000 2.558 11 N HA 0.136 4.876 4.740 0.000 0.000 0.233 11 N C 0.233 175.767 175.510 0.041 0.000 1.038 11 N CA -0.683 52.302 53.050 -0.108 0.000 0.934 11 N CB 0.135 38.594 38.487 -0.047 0.000 1.175 11 N HN 0.672 nan 8.380 nan 0.000 0.512 12 W N 3.446 124.689 121.300 -0.095 0.000 2.595 12 W HA 0.079 4.739 4.660 0.000 0.000 0.257 12 W C 1.155 177.626 176.519 -0.080 0.000 1.267 12 W CA -0.107 57.191 57.345 -0.079 0.000 1.300 12 W CB -0.514 28.915 29.460 -0.051 0.000 1.120 12 W HN 0.547 nan 8.180 nan 0.000 0.618 13 K N -1.334 119.117 120.400 0.086 0.000 1.882 13 K HA -0.356 3.964 4.320 0.000 0.000 0.199 13 K C 0.292 176.897 176.600 0.008 0.000 1.562 13 K CA 1.465 57.738 56.287 -0.023 0.000 0.515 13 K CB -1.668 30.813 32.500 -0.033 0.000 0.682 13 K HN 0.046 nan 8.250 nan 0.000 0.843 14 C N 3.580 122.881 119.300 0.001 0.000 2.478 14 C HA 0.344 4.805 4.460 0.000 0.000 0.471 14 C C -0.685 174.317 174.990 0.019 0.000 1.146 14 C CA -0.348 58.672 59.018 0.003 0.000 1.532 14 C CB -2.167 25.575 27.740 0.002 0.000 1.622 14 C HN 0.350 nan 8.230 nan 0.000 0.568 15 N N 0.983 119.706 118.700 0.037 0.000 2.610 15 N HA 0.715 5.455 4.740 0.000 0.000 0.264 15 N C -0.459 175.036 175.510 -0.026 0.000 1.348 15 N CA 0.363 53.410 53.050 -0.006 0.000 0.819 15 N CB 2.149 40.607 38.487 -0.049 0.000 1.521 15 N HN 0.739 nan 8.380 nan 0.000 0.497 16 G N -0.029 108.714 108.800 -0.095 0.000 2.459 16 G HA2 0.145 4.105 3.960 0.000 0.000 0.685 16 G HA3 0.145 4.105 3.960 0.000 0.000 0.685 16 G C -1.197 173.623 174.900 -0.133 0.000 1.303 16 G CA -0.321 44.651 45.100 -0.213 0.000 0.907 16 G HN 0.879 nan 8.290 nan 0.000 0.632 17 S N -0.916 114.628 115.700 -0.260 0.000 2.627 17 S HA 0.655 5.125 4.470 0.000 0.000 0.283 17 S C 0.938 175.355 174.600 -0.306 0.000 1.127 17 S CA 0.115 58.203 58.200 -0.186 0.000 0.863 17 S CB 2.083 65.215 63.200 -0.114 0.000 1.121 17 S HN 0.876 nan 8.310 nan 0.000 0.479 18 Q N 0.450 120.140 119.800 -0.183 0.000 2.096 18 Q HA -0.283 4.057 4.340 0.000 0.000 0.204 18 Q C 2.193 178.093 176.000 -0.167 0.000 0.982 18 Q CA 2.335 58.039 55.803 -0.165 0.000 0.850 18 Q CB -0.470 28.239 28.738 -0.049 0.000 0.901 18 Q HN 0.923 nan 8.270 nan 0.000 0.422 19 Q N 0.862 120.581 119.800 -0.136 0.000 2.020 19 Q HA -0.177 4.163 4.340 0.000 0.000 0.202 19 Q C 2.052 177.951 176.000 -0.168 0.000 0.982 19 Q CA 2.317 58.044 55.803 -0.126 0.000 0.838 19 Q CB -0.744 27.941 28.738 -0.087 0.000 0.899 19 Q HN 0.282 nan 8.270 nan 0.000 0.423 20 S N 0.396 115.972 115.700 -0.205 0.000 2.383 20 S HA -0.086 4.384 4.470 0.000 0.000 0.227 20 S C 1.982 176.375 174.600 -0.346 0.000 1.026 20 S CA 1.174 59.223 58.200 -0.251 0.000 0.981 20 S CB -0.598 62.453 63.200 -0.247 0.000 0.818 20 S HN 0.456 nan 8.310 nan 0.000 0.472 21 L N 1.143 122.116 121.223 -0.418 0.000 2.109 21 L HA 0.029 4.369 4.340 0.000 0.000 0.207 21 L C 2.956 179.638 176.870 -0.314 0.000 1.086 21 L CA 0.999 55.524 54.840 -0.525 0.000 0.760 21 L CB -0.771 40.885 42.059 -0.671 0.000 0.910 21 L HN 0.303 nan 8.230 nan 0.000 0.437 22 S N -0.012 115.552 115.700 -0.226 0.000 2.359 22 S HA -0.214 4.256 4.470 0.000 0.000 0.224 22 S C 1.824 176.324 174.600 -0.168 0.000 1.035 22 S CA 1.535 59.646 58.200 -0.149 0.000 1.018 22 S CB -0.186 62.948 63.200 -0.111 0.000 0.876 22 S HN 0.459 nan 8.310 nan 0.000 0.448 23 E N 1.065 121.153 120.200 -0.187 0.000 2.021 23 E HA -0.150 4.200 4.350 0.000 0.000 0.200 23 E C 2.090 178.539 176.600 -0.252 0.000 1.015 23 E CA 1.083 57.373 56.400 -0.182 0.000 0.824 23 E CB -0.319 29.284 29.700 -0.162 0.000 0.762 23 E HN 0.236 nan 8.360 nan 0.000 0.454 24 L N 0.825 121.835 121.223 -0.354 0.000 2.034 24 L HA -0.266 4.074 4.340 0.000 0.000 0.217 24 L C 2.431 178.803 176.870 -0.830 0.000 1.077 24 L CA 1.726 56.205 54.840 -0.602 0.000 0.769 24 L CB -0.818 40.878 42.059 -0.606 0.000 0.890 24 L HN 0.302 nan 8.230 nan 0.000 0.435 25 I N -0.549 119.749 120.570 -0.453 0.000 2.252 25 I HA -0.282 3.888 4.170 0.000 0.000 0.245 25 I C 2.107 178.125 176.117 -0.165 0.000 1.102 25 I CA 1.095 62.239 61.300 -0.259 0.000 1.385 25 I CB -0.377 37.581 38.000 -0.071 0.000 1.064 25 I HN 0.246 nan 8.210 nan 0.000 0.414 26 D N 0.888 121.201 120.400 -0.144 0.000 2.144 26 D HA -0.169 4.472 4.640 0.000 0.000 0.199 26 D C 2.038 178.303 176.300 -0.059 0.000 0.984 26 D CA 1.063 55.014 54.000 -0.080 0.000 0.834 26 D CB -0.273 40.483 40.800 -0.073 0.000 0.955 26 D HN 0.233 nan 8.370 nan 0.000 0.465 27 L N -0.010 121.145 121.223 -0.113 0.000 1.994 27 L HA -0.171 4.169 4.340 0.000 0.000 0.208 27 L C 2.065 179.010 176.870 0.124 0.000 1.071 27 L CA 1.597 56.419 54.840 -0.031 0.000 0.745 27 L CB -0.558 41.451 42.059 -0.084 0.000 0.892 27 L HN -0.158 nan 8.230 nan 0.000 0.431 28 F N 0.490 120.439 119.950 -0.003 0.000 2.134 28 F HA -0.153 4.374 4.527 -0.000 0.000 0.299 28 F C 2.485 178.238 175.800 -0.077 0.000 1.097 28 F CA 1.111 59.061 58.000 -0.083 0.000 1.264 28 F CB -1.591 37.164 39.000 -0.409 0.000 1.001 28 F HN 0.253 nan 8.300 nan 0.000 0.479 29 N N -0.197 118.562 118.700 0.098 0.000 2.289 29 N HA -0.127 4.613 4.740 0.000 0.000 0.184 29 N C 1.913 177.496 175.510 0.121 0.000 1.016 29 N CA 1.120 54.226 53.050 0.094 0.000 0.872 29 N CB -0.382 38.116 38.487 0.019 0.000 0.973 29 N HN 0.110 nan 8.380 nan 0.000 0.433 30 S N -0.714 115.056 115.700 0.116 0.000 2.446 30 S HA 0.041 4.511 4.470 0.000 0.000 0.225 30 S C 0.726 175.402 174.600 0.126 0.000 1.016 30 S CA 0.387 58.642 58.200 0.093 0.000 0.943 30 S CB 0.133 63.375 63.200 0.070 0.000 0.786 30 S HN 0.256 nan 8.310 nan 0.000 0.508 31 T N 3.172 117.847 114.554 0.202 0.000 2.884 31 T HA 0.298 4.648 4.350 0.000 0.000 0.298 31 T C 0.112 174.970 174.700 0.263 0.000 0.998 31 T CA -0.211 62.020 62.100 0.219 0.000 1.124 31 T CB 0.861 69.884 68.868 0.259 0.000 0.931 31 T HN 0.322 nan 8.240 nan 0.000 0.531 32 S N 3.383 119.195 115.700 0.186 0.000 2.475 32 S HA 0.716 5.186 4.470 0.000 0.000 0.298 32 S C -0.351 174.353 174.600 0.173 0.000 1.119 32 S CA -1.036 57.267 58.200 0.172 0.000 1.085 32 S CB 0.490 63.744 63.200 0.090 0.000 1.028 32 S HN 0.667 nan 8.310 nan 0.000 0.489 33 I N 1.486 122.166 120.570 0.185 0.000 2.439 33 I HA 0.437 4.607 4.170 0.000 0.000 0.285 33 I C 0.682 176.831 176.117 0.054 0.000 1.021 33 I CA -1.006 60.349 61.300 0.092 0.000 1.091 33 I CB 1.509 39.486 38.000 -0.039 0.000 1.242 33 I HN 0.929 nan 8.210 nan 0.000 0.439 34 N N 4.352 123.120 118.700 0.114 0.000 2.416 34 N HA -0.066 4.674 4.740 0.000 0.000 0.177 34 N C 0.463 176.034 175.510 0.103 0.000 1.036 34 N CA -0.127 52.984 53.050 0.103 0.000 0.901 34 N CB 0.042 38.592 38.487 0.105 0.000 0.976 34 N HN 0.768 nan 8.380 nan 0.000 0.444 35 H N 0.093 119.167 119.070 0.006 0.000 2.496 35 H HA 0.274 4.831 4.556 0.001 0.000 0.342 35 H C -1.186 174.138 175.328 -0.007 0.000 1.170 35 H CA -0.767 55.280 56.048 -0.002 0.000 1.274 35 H CB 0.786 30.541 29.762 -0.012 0.000 1.538 35 H HN -0.096 nan 8.280 nan 0.000 0.542 36 D N 1.170 121.569 120.400 -0.002 0.000 2.342 36 D HA 0.278 4.918 4.640 0.000 0.000 0.260 36 D C -0.983 175.279 176.300 -0.062 0.000 1.278 36 D CA 0.149 54.124 54.000 -0.041 0.000 0.910 36 D CB -0.052 40.761 40.800 0.022 0.000 1.079 36 D HN 0.383 nan 8.370 nan 0.000 0.496 37 V N 3.752 123.554 119.914 -0.187 0.000 2.891 37 V HA 0.345 4.465 4.120 0.000 0.000 0.304 37 V C -1.596 174.369 176.094 -0.216 0.000 1.171 37 V CA -0.760 61.414 62.300 -0.210 0.000 0.943 37 V CB 2.202 33.814 31.823 -0.351 0.000 1.037 37 V HN 0.500 nan 8.190 nan 0.000 0.427 38 Q N 4.932 124.624 119.800 -0.180 0.000 2.368 38 Q HA 0.561 4.902 4.340 0.000 0.000 0.263 38 Q C -0.996 174.777 176.000 -0.378 0.000 1.009 38 Q CA -0.173 55.495 55.803 -0.224 0.000 0.818 38 Q CB 1.149 29.831 28.738 -0.092 0.000 1.239 38 Q HN 0.881 nan 8.270 nan 0.000 0.464 39 C N 3.202 122.145 119.300 -0.594 0.000 2.401 39 C HA 0.797 5.257 4.460 0.000 0.000 0.365 39 C C -0.289 174.264 174.990 -0.727 0.000 1.250 39 C CA -0.841 57.685 59.018 -0.820 0.000 2.131 39 C CB 0.441 27.213 27.740 -1.614 0.000 2.445 39 C HN 0.651 nan 8.230 nan 0.000 0.550 40 V N 3.131 122.716 119.914 -0.548 0.000 2.588 40 V HA 0.529 4.649 4.120 0.000 0.000 0.304 40 V C -0.434 175.447 176.094 -0.356 0.000 1.042 40 V CA -0.457 61.546 62.300 -0.495 0.000 0.877 40 V CB 1.645 33.122 31.823 -0.576 0.000 0.996 40 V HN 0.681 nan 8.190 nan 0.000 0.425 41 V N 3.493 123.217 119.914 -0.317 0.000 2.357 41 V HA 0.722 4.842 4.120 0.000 0.000 0.284 41 V C 0.406 176.226 176.094 -0.458 0.000 1.018 41 V CA -0.452 61.553 62.300 -0.491 0.000 0.841 41 V CB 1.659 33.184 31.823 -0.497 0.000 0.991 41 V HN 1.012 nan 8.190 nan 0.000 0.437 42 A N 4.325 126.838 122.820 -0.512 0.000 2.341 42 A HA 0.743 5.063 4.320 0.000 0.000 0.326 42 A C 0.420 177.859 177.584 -0.242 0.000 1.402 42 A CA -0.248 51.617 52.037 -0.286 0.000 0.957 42 A CB 0.346 19.223 19.000 -0.204 0.000 1.151 42 A HN 0.929 nan 8.150 nan 0.000 0.533 43 S N 1.349 117.000 115.700 -0.082 0.000 2.768 43 S HA 0.757 5.227 4.470 0.000 0.000 0.300 43 S C 0.493 175.141 174.600 0.080 0.000 1.122 43 S CA 0.079 58.405 58.200 0.210 0.000 0.995 43 S CB 0.589 64.081 63.200 0.487 0.000 1.195 43 S HN 1.311 nan 8.310 nan 0.000 0.547 44 T N -0.736 113.911 114.554 0.154 0.000 2.903 44 T HA 0.188 4.538 4.350 0.000 0.000 0.314 44 T C 0.738 175.368 174.700 -0.116 0.000 1.078 44 T CA -0.263 61.777 62.100 -0.101 0.000 1.114 44 T CB -0.451 68.342 68.868 -0.126 0.000 0.987 44 T HN 0.416 nan 8.240 nan 0.000 0.548 45 F N 1.533 121.459 119.950 -0.039 0.000 2.147 45 F HA -0.081 4.446 4.527 -0.000 0.000 0.301 45 F C 2.663 178.408 175.800 -0.091 0.000 1.084 45 F CA 0.869 58.831 58.000 -0.065 0.000 1.268 45 F CB -1.332 37.608 39.000 -0.100 0.000 1.009 45 F HN 0.401 nan 8.300 nan 0.000 0.486 46 V N -0.757 119.166 119.914 0.014 0.000 2.490 46 V HA -0.285 3.835 4.120 0.000 0.000 0.250 46 V C 1.695 177.761 176.094 -0.047 0.000 1.061 46 V CA 2.066 64.306 62.300 -0.101 0.000 1.064 46 V CB -0.711 30.932 31.823 -0.299 0.000 0.670 46 V HN 0.471 nan 8.190 nan 0.000 0.461 47 H N -1.485 117.656 119.070 0.119 0.000 2.539 47 H HA 0.214 4.770 4.556 0.000 0.000 0.269 47 H C 1.971 177.416 175.328 0.194 0.000 0.980 47 H CA -0.189 55.944 56.048 0.142 0.000 1.152 47 H CB 0.163 30.012 29.762 0.144 0.000 1.407 47 H HN 0.303 nan 8.280 nan 0.000 0.564 48 L N 0.371 121.773 121.223 0.299 0.000 2.083 48 L HA -0.193 4.147 4.340 0.000 0.000 0.209 48 L C 2.689 179.816 176.870 0.428 0.000 1.083 48 L CA 0.900 55.952 54.840 0.353 0.000 0.752 48 L CB -0.362 41.923 42.059 0.378 0.000 0.899 48 L HN 0.418 nan 8.230 nan 0.000 0.433 49 A N -0.077 123.014 122.820 0.452 0.000 1.845 49 A HA -0.301 4.020 4.320 0.000 0.000 0.215 49 A C 2.348 180.063 177.584 0.220 0.000 1.195 49 A CA 2.077 54.350 52.037 0.394 0.000 0.616 49 A CB -0.662 18.549 19.000 0.352 0.000 0.832 49 A HN 0.398 nan 8.150 nan 0.000 0.443 50 M N -0.518 119.206 119.600 0.206 0.000 2.149 50 M HA -0.171 4.309 4.480 0.000 0.000 0.261 50 M C 2.017 178.398 176.300 0.135 0.000 1.064 50 M CA 2.303 57.690 55.300 0.145 0.000 1.102 50 M CB -0.455 32.228 32.600 0.138 0.000 1.369 50 M HN 0.473 nan 8.290 nan 0.000 0.408 51 T N 0.459 115.123 114.554 0.184 0.000 2.737 51 T HA -0.167 4.183 4.350 0.000 0.000 0.265 51 T C 1.715 176.484 174.700 0.116 0.000 1.038 51 T CA 1.683 63.886 62.100 0.173 0.000 1.144 51 T CB -0.256 68.746 68.868 0.224 0.000 0.866 51 T HN 0.471 nan 8.240 nan 0.000 0.434 52 K N 1.143 121.611 120.400 0.113 0.000 2.211 52 K HA -0.110 4.210 4.320 0.000 0.000 0.203 52 K C 2.223 178.837 176.600 0.023 0.000 1.050 52 K CA 1.403 57.725 56.287 0.057 0.000 0.945 52 K CB -0.023 32.497 32.500 0.034 0.000 0.732 52 K HN 0.476 nan 8.250 nan 0.000 0.451 53 E N 0.218 120.437 120.200 0.032 0.000 2.122 53 E HA -0.124 4.227 4.350 0.000 0.000 0.190 53 E C 2.116 178.727 176.600 0.019 0.000 0.977 53 E CA 0.357 56.767 56.400 0.016 0.000 0.820 53 E CB 0.166 29.881 29.700 0.025 0.000 0.770 53 E HN 0.199 nan 8.360 nan 0.000 0.462 54 R N 0.051 120.569 120.500 0.030 0.000 2.146 54 R HA 0.143 4.483 4.340 0.000 0.000 0.206 54 R C 0.652 176.960 176.300 0.015 0.000 1.049 54 R CA -0.211 55.901 56.100 0.019 0.000 1.029 54 R CB 0.249 30.560 30.300 0.018 0.000 0.949 54 R HN 0.190 nan 8.270 nan 0.000 0.471 55 L N 2.735 123.975 121.223 0.027 0.000 2.500 55 L HA 0.023 4.363 4.340 0.000 0.000 0.272 55 L C 0.560 177.440 176.870 0.018 0.000 1.149 55 L CA 0.998 55.843 54.840 0.010 0.000 0.897 55 L CB 1.252 43.330 42.059 0.031 0.000 1.178 55 L HN 0.229 nan 8.230 nan 0.000 0.473 56 S N 3.161 118.871 115.700 0.016 0.000 2.549 56 S HA 0.033 4.503 4.470 0.000 0.000 0.225 56 S C 0.783 175.427 174.600 0.073 0.000 1.039 56 S CA -0.290 57.930 58.200 0.033 0.000 0.942 56 S CB -0.151 63.055 63.200 0.010 0.000 0.881 56 S HN 0.746 nan 8.310 nan 0.000 0.503 57 H N 5.101 124.156 119.070 -0.024 0.000 3.107 57 H HA 0.164 4.720 4.556 0.000 0.000 0.301 57 H C -1.579 173.819 175.328 0.115 0.000 0.981 57 H CA -0.853 55.220 56.048 0.041 0.000 1.443 57 H CB 1.241 31.012 29.762 0.015 0.000 1.479 57 H HN 0.166 nan 8.280 nan 0.000 0.564 58 P HA -0.113 nan 4.420 nan 0.000 0.221 58 P C 0.588 178.055 177.300 0.278 0.000 1.145 58 P CA 1.269 64.504 63.100 0.224 0.000 0.795 58 P CB 0.327 32.085 31.700 0.097 0.000 0.775 59 K N -1.794 118.899 120.400 0.488 0.000 2.387 59 K HA 0.159 4.479 4.320 0.000 0.000 0.198 59 K C 0.026 176.559 176.600 -0.112 0.000 1.022 59 K CA -0.098 56.253 56.287 0.107 0.000 1.128 59 K CB 0.025 32.534 32.500 0.015 0.000 0.853 59 K HN 0.120 nan 8.250 nan 0.000 0.523 60 F N 0.586 120.464 119.950 -0.119 0.000 2.507 60 F HA 0.313 4.840 4.527 -0.000 0.000 0.327 60 F C 0.111 175.810 175.800 -0.168 0.000 1.068 60 F CA -1.207 56.676 58.000 -0.194 0.000 0.965 60 F CB 1.560 40.466 39.000 -0.156 0.000 1.192 60 F HN -0.311 nan 8.300 nan 0.000 0.476 61 V N 2.183 122.024 119.914 -0.123 0.000 3.007 61 V HA 0.647 4.767 4.120 0.000 0.000 0.311 61 V C -0.791 175.183 176.094 -0.200 0.000 1.120 61 V CA -1.008 61.176 62.300 -0.194 0.000 0.980 61 V CB 1.868 33.431 31.823 -0.433 0.000 1.033 61 V HN 0.698 nan 8.190 nan 0.000 0.429 62 I N 1.586 122.106 120.570 -0.084 0.000 2.577 62 I HA 0.950 5.121 4.170 0.000 0.000 0.300 62 I C -0.103 176.018 176.117 0.007 0.000 0.990 62 I CA -0.305 60.969 61.300 -0.043 0.000 1.283 62 I CB 1.196 39.224 38.000 0.046 0.000 1.411 62 I HN 1.214 nan 8.210 nan 0.000 0.515 63 A N 4.798 127.629 122.820 0.018 0.000 2.498 63 A HA 0.893 5.214 4.320 0.000 0.000 0.298 63 A C -0.648 176.996 177.584 0.100 0.000 1.075 63 A CA -0.426 51.682 52.037 0.118 0.000 0.714 63 A CB 1.340 20.370 19.000 0.050 0.000 1.299 63 A HN 1.279 nan 8.150 nan 0.000 0.407 64 A N 0.031 122.947 122.820 0.159 0.000 2.295 64 A HA 0.598 4.918 4.320 0.000 0.000 0.318 64 A C 0.305 177.879 177.584 -0.018 0.000 1.134 64 A CA -0.446 51.656 52.037 0.108 0.000 0.827 64 A CB 0.577 19.754 19.000 0.296 0.000 1.136 64 A HN 0.842 nan 8.150 nan 0.000 0.493 65 Q N 0.249 119.919 119.800 -0.216 0.000 2.403 65 Q HA 0.147 4.487 4.340 0.000 0.000 0.203 65 Q C 0.305 176.239 176.000 -0.110 0.000 0.932 65 Q CA 0.296 55.983 55.803 -0.194 0.000 0.945 65 Q CB 0.176 28.751 28.738 -0.272 0.000 1.045 65 Q HN 0.768 nan 8.270 nan 0.000 0.511 66 N N -1.429 117.268 118.700 -0.004 0.000 3.514 66 N HA 0.426 5.167 4.740 0.000 0.000 0.268 66 N C -2.104 173.536 175.510 0.216 0.000 1.391 66 N CA 0.238 53.340 53.050 0.088 0.000 0.821 66 N CB 0.696 39.229 38.487 0.077 0.000 1.563 66 N HN -0.027 nan 8.380 nan 0.000 0.426 67 A N 0.099 122.968 122.820 0.081 0.000 2.441 67 A HA 0.496 4.816 4.320 0.000 0.000 0.295 67 A C -1.818 175.704 177.584 -0.104 0.000 0.992 67 A CA -0.507 51.514 52.037 -0.026 0.000 0.603 67 A CB -0.065 18.873 19.000 -0.103 0.000 1.385 67 A HN 0.720 nan 8.150 nan 0.000 0.470 68 I N -2.614 117.862 120.570 -0.156 0.000 2.846 68 I HA 0.814 4.984 4.170 0.000 0.000 0.307 68 I C 1.054 177.058 176.117 -0.189 0.000 1.053 68 I CA -0.497 60.683 61.300 -0.200 0.000 1.050 68 I CB 2.060 39.881 38.000 -0.298 0.000 1.239 68 I HN 1.061 nan 8.210 nan 0.000 0.439 69 A N 3.261 125.970 122.820 -0.185 0.000 1.972 69 A HA 0.048 4.369 4.320 0.000 0.000 0.219 69 A C 0.937 178.462 177.584 -0.098 0.000 1.169 69 A CA 1.233 53.189 52.037 -0.135 0.000 0.635 69 A CB -0.251 18.680 19.000 -0.115 0.000 0.810 69 A HN 0.748 nan 8.150 nan 0.000 0.446 70 K N -0.357 119.970 120.400 -0.121 0.000 2.464 70 K HA 0.475 4.796 4.320 0.000 0.000 0.253 70 K C -0.945 175.662 176.600 0.013 0.000 0.933 70 K CA -0.490 55.774 56.287 -0.039 0.000 0.801 70 K CB 2.047 34.544 32.500 -0.004 0.000 1.271 70 K HN 0.111 nan 8.250 nan 0.000 0.430 71 S N 0.192 115.932 115.700 0.067 0.000 2.600 71 S HA 0.648 5.119 4.470 0.000 0.000 0.265 71 S C 0.511 175.250 174.600 0.232 0.000 1.325 71 S CA 0.502 58.774 58.200 0.119 0.000 1.002 71 S CB 1.076 64.314 63.200 0.063 0.000 0.921 71 S HN 0.912 nan 8.310 nan 0.000 0.554 72 G N -0.125 108.812 108.800 0.229 0.000 2.347 72 G HA2 0.372 4.332 3.960 0.000 0.000 0.224 72 G HA3 0.372 4.332 3.960 0.000 0.000 0.224 72 G C -1.195 173.574 174.900 -0.219 0.000 1.318 72 G CA -0.310 44.834 45.100 0.074 0.000 1.016 72 G HN 1.047 nan 8.290 nan 0.000 0.469 73 A N 0.020 122.409 122.820 -0.717 0.000 3.015 73 A HA 0.706 5.026 4.320 0.000 0.000 0.293 73 A C -0.858 175.981 177.584 -1.242 0.000 1.572 73 A CA -0.156 51.442 52.037 -0.732 0.000 1.274 73 A CB -1.064 17.672 19.000 -0.441 0.000 1.156 73 A HN 0.946 nan 8.150 nan 0.000 0.562 74 F N 0.652 120.579 119.950 -0.038 0.000 2.622 74 F HA 0.221 4.748 4.527 0.000 0.000 0.338 74 F C 0.686 176.455 175.800 -0.051 0.000 1.334 74 F CA -0.740 57.235 58.000 -0.041 0.000 1.179 74 F CB 0.623 39.594 39.000 -0.049 0.000 1.471 74 F HN 0.186 nan 8.300 nan 0.000 0.576 75 T N 1.394 115.953 114.554 0.009 0.000 2.822 75 T HA 0.350 4.700 4.350 0.000 0.000 0.288 75 T C 1.179 175.887 174.700 0.012 0.000 0.991 75 T CA 1.774 63.871 62.100 -0.005 0.000 1.176 75 T CB 0.341 69.195 68.868 -0.024 0.000 0.951 75 T HN 1.009 nan 8.240 nan 0.000 0.526 76 G N 3.464 112.259 108.800 -0.009 0.000 2.279 76 G HA2 -0.174 3.786 3.960 0.000 0.000 0.223 76 G HA3 -0.174 3.786 3.960 0.000 0.000 0.223 76 G C 0.046 174.922 174.900 -0.039 0.000 1.015 76 G CA -0.404 44.686 45.100 -0.017 0.000 0.621 76 G HN 0.619 nan 8.290 nan 0.000 0.506 77 E N -0.006 120.178 120.200 -0.026 0.000 2.280 77 E HA 0.653 5.003 4.350 0.000 0.000 0.264 77 E C -0.405 176.087 176.600 -0.180 0.000 1.064 77 E CA -0.543 55.808 56.400 -0.081 0.000 0.900 77 E CB 2.359 32.039 29.700 -0.033 0.000 1.123 77 E HN 0.275 nan 8.360 nan 0.000 0.418 78 V N 1.482 121.204 119.914 -0.321 0.000 2.531 78 V HA 0.194 4.314 4.120 0.000 0.000 0.301 78 V C 0.048 175.973 176.094 -0.282 0.000 1.034 78 V CA -0.703 61.342 62.300 -0.426 0.000 0.865 78 V CB 1.778 33.001 31.823 -1.000 0.000 0.995 78 V HN 0.767 nan 8.190 nan 0.000 0.424 79 S N 4.814 120.411 115.700 -0.172 0.000 2.632 79 S HA 0.544 5.014 4.470 0.000 0.000 0.271 79 S C 1.166 175.728 174.600 -0.064 0.000 1.260 79 S CA -0.722 57.412 58.200 -0.110 0.000 1.010 79 S CB 1.115 64.284 63.200 -0.051 0.000 0.965 79 S HN 0.513 nan 8.310 nan 0.000 0.534 80 L N 0.642 121.828 121.223 -0.061 0.000 2.021 80 L HA -0.095 4.245 4.340 0.000 0.000 0.215 80 L C -0.689 176.291 176.870 0.184 0.000 1.074 80 L CA 1.589 56.444 54.840 0.024 0.000 0.760 80 L CB -2.059 39.975 42.059 -0.041 0.000 0.889 80 L HN 0.508 nan 8.230 nan 0.000 0.433 81 P HA -0.170 nan 4.420 nan 0.000 0.215 81 P C 1.898 179.257 177.300 0.097 0.000 1.153 81 P CA 1.539 64.698 63.100 0.099 0.000 0.853 81 P CB 0.047 31.783 31.700 0.059 0.000 0.788 82 I N -1.425 119.181 120.570 0.060 0.000 2.179 82 I HA -0.226 3.945 4.170 0.000 0.000 0.242 82 I C 2.318 178.492 176.117 0.095 0.000 1.088 82 I CA 1.300 62.623 61.300 0.038 0.000 1.357 82 I CB -0.604 37.366 38.000 -0.049 0.000 1.051 82 I HN -0.126 nan 8.210 nan 0.000 0.409 83 L N 0.418 121.725 121.223 0.139 0.000 2.012 83 L HA -0.264 4.077 4.340 0.000 0.000 0.210 83 L C 2.615 179.669 176.870 0.307 0.000 1.073 83 L CA 1.562 56.566 54.840 0.272 0.000 0.748 83 L CB -0.670 41.624 42.059 0.393 0.000 0.891 83 L HN 0.219 nan 8.230 nan 0.000 0.431 84 K N 0.291 120.853 120.400 0.270 0.000 2.097 84 K HA -0.256 4.064 4.320 0.000 0.000 0.206 84 K C 1.750 178.394 176.600 0.074 0.000 1.049 84 K CA 1.934 58.249 56.287 0.048 0.000 0.933 84 K CB -0.066 32.444 32.500 0.016 0.000 0.717 84 K HN 0.225 nan 8.250 nan 0.000 0.442 85 D N -0.492 119.982 120.400 0.122 0.000 2.178 85 D HA -0.187 4.453 4.640 0.000 0.000 0.201 85 D C 1.388 177.794 176.300 0.177 0.000 0.980 85 D CA 0.831 54.902 54.000 0.119 0.000 0.842 85 D CB -0.041 40.826 40.800 0.112 0.000 0.948 85 D HN 0.203 nan 8.370 nan 0.000 0.472 86 F N -0.431 119.543 119.950 0.040 0.000 2.811 86 F HA 0.259 4.787 4.527 0.002 0.000 0.301 86 F C 1.836 177.666 175.800 0.049 0.000 1.151 86 F CA 0.974 59.004 58.000 0.049 0.000 1.412 86 F CB 0.508 39.552 39.000 0.074 0.000 1.113 86 F HN 0.136 nan 8.300 nan 0.000 0.579 87 G N 0.057 108.920 108.800 0.105 0.000 2.179 87 G HA2 -0.203 3.757 3.960 0.000 0.000 0.220 87 G HA3 -0.203 3.757 3.960 0.000 0.000 0.220 87 G C -0.208 174.743 174.900 0.085 0.000 0.990 87 G CA 0.072 45.183 45.100 0.019 0.000 0.646 87 G HN 0.172 nan 8.290 nan 0.000 0.517 88 V N 1.858 121.879 119.914 0.178 0.000 2.406 88 V HA 0.437 4.557 4.120 0.000 0.000 0.272 88 V C 0.668 176.804 176.094 0.070 0.000 1.043 88 V CA -0.290 62.153 62.300 0.239 0.000 0.915 88 V CB 1.483 33.543 31.823 0.396 0.000 0.988 88 V HN 0.315 nan 8.190 nan 0.000 0.466 89 N N 2.481 121.239 118.700 0.097 0.000 2.171 89 N HA 0.107 4.847 4.740 0.000 0.000 0.212 89 N C -0.525 175.152 175.510 0.279 0.000 1.184 89 N CA 0.113 53.070 53.050 -0.155 0.000 0.888 89 N CB 0.895 39.310 38.487 -0.121 0.000 1.038 89 N HN 0.620 nan 8.380 nan 0.000 0.517 90 W N 1.118 122.595 121.300 0.294 0.000 2.761 90 W HA 0.676 5.335 4.660 -0.001 0.000 0.340 90 W C -0.425 176.255 176.519 0.269 0.000 1.072 90 W CA -0.527 56.978 57.345 0.267 0.000 1.215 90 W CB 1.445 30.975 29.460 0.118 0.000 1.420 90 W HN -0.267 nan 8.180 nan 0.000 0.519 91 I N 1.888 122.695 120.570 0.395 0.000 2.775 91 I HA 0.472 4.643 4.170 0.000 0.000 0.295 91 I C -1.504 174.678 176.117 0.110 0.000 1.287 91 I CA -0.874 60.522 61.300 0.159 0.000 1.029 91 I CB 1.631 39.571 38.000 -0.100 0.000 1.282 91 I HN 0.067 nan 8.210 nan 0.000 0.426 92 V N 7.565 127.521 119.914 0.070 0.000 2.383 92 V HA 0.501 4.621 4.120 0.000 0.000 0.275 92 V C -0.070 176.037 176.094 0.022 0.000 1.036 92 V CA -0.322 62.012 62.300 0.057 0.000 0.889 92 V CB 1.079 32.933 31.823 0.052 0.000 0.985 92 V HN 0.482 nan 8.190 nan 0.000 0.459 93 L N 3.073 124.300 121.223 0.007 0.000 2.323 93 L HA 0.794 5.134 4.340 0.000 0.000 0.265 93 L C 1.159 178.025 176.870 -0.007 0.000 1.012 93 L CA -0.388 54.443 54.840 -0.015 0.000 0.820 93 L CB 1.914 43.935 42.059 -0.062 0.000 1.334 93 L HN 0.800 nan 8.230 nan 0.000 0.427 94 G N -0.272 108.523 108.800 -0.008 0.000 2.153 94 G HA2 -0.271 3.689 3.960 0.000 0.000 0.252 94 G HA3 -0.271 3.689 3.960 0.000 0.000 0.252 94 G C 0.379 175.255 174.900 -0.040 0.000 0.994 94 G CA 0.137 45.219 45.100 -0.029 0.000 0.698 94 G HN 0.772 nan 8.290 nan 0.000 0.521 95 H N 1.204 120.240 119.070 -0.056 0.000 3.038 95 H HA 0.158 4.714 4.556 0.000 0.000 0.338 95 H C 2.169 177.442 175.328 -0.091 0.000 1.041 95 H CA 1.298 57.304 56.048 -0.070 0.000 1.394 95 H CB 0.834 30.567 29.762 -0.048 0.000 1.357 95 H HN 0.426 nan 8.280 nan 0.000 0.600 96 S N 2.871 118.272 115.700 -0.499 0.000 2.400 96 S HA -0.181 4.289 4.470 0.000 0.000 0.232 96 S C 1.571 176.071 174.600 -0.166 0.000 1.025 96 S CA 1.471 59.506 58.200 -0.275 0.000 0.993 96 S CB -0.089 62.925 63.200 -0.311 0.000 0.808 96 S HN 0.735 nan 8.310 nan 0.000 0.478 97 E N 1.005 121.261 120.200 0.093 0.000 2.204 97 E HA -0.029 4.321 4.350 0.000 0.000 0.194 97 E C 2.473 179.008 176.600 -0.107 0.000 0.989 97 E CA 0.835 57.160 56.400 -0.125 0.000 0.824 97 E CB -0.029 29.749 29.700 0.131 0.000 0.756 97 E HN 0.549 nan 8.360 nan 0.000 0.477 98 R N 0.220 120.787 120.500 0.112 0.000 2.062 98 R HA 0.047 4.388 4.340 0.000 0.000 0.226 98 R C 2.326 178.669 176.300 0.073 0.000 1.125 98 R CA 0.721 56.953 56.100 0.221 0.000 0.966 98 R CB -0.205 30.217 30.300 0.203 0.000 0.861 98 R HN 0.075 nan 8.270 nan 0.000 0.433 99 R N 0.674 121.160 120.500 -0.024 0.000 2.103 99 R HA -0.148 4.192 4.340 0.000 0.000 0.242 99 R C 2.330 178.562 176.300 -0.113 0.000 1.142 99 R CA 1.738 57.800 56.100 -0.063 0.000 0.960 99 R CB -0.420 29.824 30.300 -0.094 0.000 0.858 99 R HN 0.213 nan 8.270 nan 0.000 0.439 100 A N 0.379 123.059 122.820 -0.233 0.000 1.840 100 A HA -0.132 4.189 4.320 0.000 0.000 0.214 100 A C 1.828 179.264 177.584 -0.246 0.000 1.198 100 A CA 1.085 52.942 52.037 -0.300 0.000 0.608 100 A CB -0.593 18.108 19.000 -0.498 0.000 0.839 100 A HN 0.252 nan 8.150 nan 0.000 0.443 101 Y N -1.954 118.187 120.300 -0.266 0.000 2.269 101 Y HA 0.014 4.564 4.550 0.000 0.000 0.294 101 Y C 1.251 176.746 175.900 -0.674 0.000 1.120 101 Y CA 0.404 58.162 58.100 -0.571 0.000 1.159 101 Y CB -0.763 37.076 38.460 -1.035 0.000 1.024 101 Y HN 0.412 nan 8.280 nan 0.000 0.532 102 Y N -0.430 119.963 120.300 0.155 0.000 2.708 102 Y HA 0.478 5.029 4.550 0.001 0.000 0.287 102 Y C 1.467 177.396 175.900 0.048 0.000 1.145 102 Y CA -0.887 57.270 58.100 0.095 0.000 1.249 102 Y CB 0.091 38.603 38.460 0.086 0.000 1.152 102 Y HN 0.179 nan 8.280 nan 0.000 0.532 103 G N 1.202 110.053 108.800 0.085 0.000 2.366 103 G HA2 -0.315 3.645 3.960 0.000 0.000 0.299 103 G HA3 -0.315 3.645 3.960 0.000 0.000 0.299 103 G C -0.229 174.700 174.900 0.048 0.000 1.020 103 G CA -0.012 45.119 45.100 0.051 0.000 1.026 103 G HN 0.538 nan 8.290 nan 0.000 0.512 104 E N 1.244 121.470 120.200 0.043 0.000 2.052 104 E HA 0.341 4.691 4.350 0.000 0.000 0.283 104 E C 1.110 177.705 176.600 -0.008 0.000 1.071 104 E CA 0.168 56.581 56.400 0.021 0.000 0.851 104 E CB 0.546 30.262 29.700 0.026 0.000 1.066 104 E HN 0.509 nan 8.360 nan 0.000 0.396 105 T N 0.546 115.093 114.554 -0.010 0.000 2.849 105 T HA 0.105 4.456 4.350 0.000 0.000 0.284 105 T C 1.129 175.812 174.700 -0.027 0.000 1.004 105 T CA -0.802 61.287 62.100 -0.019 0.000 1.021 105 T CB 0.899 69.760 68.868 -0.012 0.000 1.013 105 T HN 0.159 nan 8.240 nan 0.000 0.527 106 N N 1.343 120.024 118.700 -0.031 0.000 2.132 106 N HA -0.165 4.575 4.740 0.000 0.000 0.191 106 N C 1.989 177.478 175.510 -0.035 0.000 1.015 106 N CA 1.730 54.757 53.050 -0.038 0.000 0.864 106 N CB -0.297 38.168 38.487 -0.037 0.000 1.006 106 N HN 0.851 nan 8.380 nan 0.000 0.430 107 E N 0.706 120.890 120.200 -0.026 0.000 2.047 107 E HA -0.120 4.230 4.350 0.000 0.000 0.191 107 E C 2.132 178.713 176.600 -0.031 0.000 0.987 107 E CA 0.731 57.117 56.400 -0.024 0.000 0.799 107 E CB -0.705 28.986 29.700 -0.014 0.000 0.752 107 E HN 0.381 nan 8.360 nan 0.000 0.449 108 I N 1.519 122.070 120.570 -0.031 0.000 2.163 108 I HA -0.251 3.919 4.170 0.000 0.000 0.243 108 I C 2.624 178.712 176.117 -0.049 0.000 1.085 108 I CA 1.071 62.349 61.300 -0.037 0.000 1.347 108 I CB -0.203 37.781 38.000 -0.027 0.000 1.044 108 I HN -0.048 nan 8.210 nan 0.000 0.408 109 V N 0.918 120.804 119.914 -0.047 0.000 2.343 109 V HA -0.280 3.841 4.120 0.000 0.000 0.247 109 V C 2.688 178.739 176.094 -0.071 0.000 1.051 109 V CA 1.898 64.163 62.300 -0.058 0.000 1.036 109 V CB -1.061 30.727 31.823 -0.058 0.000 0.654 109 V HN 0.496 nan 8.190 nan 0.000 0.451 110 A N -0.042 122.739 122.820 -0.064 0.000 1.902 110 A HA -0.252 4.069 4.320 0.000 0.000 0.217 110 A C 2.021 179.562 177.584 -0.073 0.000 1.181 110 A CA 2.015 54.011 52.037 -0.068 0.000 0.623 110 A CB -0.599 18.373 19.000 -0.046 0.000 0.818 110 A HN 0.544 nan 8.150 nan 0.000 0.443 111 D N -0.072 120.290 120.400 -0.064 0.000 2.097 111 D HA -0.133 4.507 4.640 0.000 0.000 0.195 111 D C 1.922 178.172 176.300 -0.084 0.000 0.989 111 D CA 1.450 55.411 54.000 -0.066 0.000 0.827 111 D CB -0.321 40.444 40.800 -0.059 0.000 0.966 111 D HN 0.486 nan 8.370 nan 0.000 0.456 112 K N 0.531 120.875 120.400 -0.093 0.000 2.063 112 K HA -0.096 4.224 4.320 0.000 0.000 0.208 112 K C 2.250 178.772 176.600 -0.130 0.000 1.048 112 K CA 0.657 56.875 56.287 -0.114 0.000 0.928 112 K CB -0.148 32.288 32.500 -0.108 0.000 0.713 112 K HN 0.008 nan 8.250 nan 0.000 0.442 113 V N 1.469 121.308 119.914 -0.125 0.000 2.223 113 V HA -0.275 3.845 4.120 0.000 0.000 0.244 113 V C 2.422 178.431 176.094 -0.142 0.000 1.045 113 V CA 2.098 64.311 62.300 -0.144 0.000 1.000 113 V CB -0.833 30.897 31.823 -0.156 0.000 0.635 113 V HN 0.376 nan 8.190 nan 0.000 0.445 114 A N -0.015 122.729 122.820 -0.126 0.000 1.927 114 A HA -0.248 4.072 4.320 0.000 0.000 0.220 114 A C 2.403 179.940 177.584 -0.079 0.000 1.185 114 A CA 2.698 54.672 52.037 -0.105 0.000 0.639 114 A CB -0.948 18.004 19.000 -0.079 0.000 0.820 114 A HN 0.634 nan 8.150 nan 0.000 0.451 115 A N -0.276 122.497 122.820 -0.079 0.000 1.845 115 A HA 0.142 4.462 4.320 0.000 0.000 0.215 115 A C 2.585 180.140 177.584 -0.049 0.000 1.195 115 A CA 2.436 54.436 52.037 -0.062 0.000 0.616 115 A CB -1.283 17.668 19.000 -0.080 0.000 0.832 115 A HN 1.229 nan 8.150 nan 0.000 0.443 116 A N -0.733 122.026 122.820 -0.102 0.000 1.917 116 A HA -0.084 4.236 4.320 0.000 0.000 0.219 116 A C 2.212 179.819 177.584 0.038 0.000 1.182 116 A CA 2.024 53.991 52.037 -0.116 0.000 0.633 116 A CB -1.030 17.808 19.000 -0.270 0.000 0.819 116 A HN 0.475 nan 8.150 nan 0.000 0.448 117 V N -0.566 119.326 119.914 -0.036 0.000 2.626 117 V HA -0.153 3.967 4.120 0.000 0.000 0.252 117 V C 2.834 178.921 176.094 -0.011 0.000 1.067 117 V CA 1.644 63.920 62.300 -0.040 0.000 1.081 117 V CB -0.781 30.974 31.823 -0.114 0.000 0.686 117 V HN 0.624 nan 8.190 nan 0.000 0.468 118 A N -1.113 121.706 122.820 -0.001 0.000 2.119 118 A HA -0.040 4.280 4.320 0.000 0.000 0.216 118 A C 2.233 179.840 177.584 0.037 0.000 1.152 118 A CA 1.411 53.452 52.037 0.007 0.000 0.708 118 A CB -0.165 18.834 19.000 -0.002 0.000 0.805 118 A HN 0.478 nan 8.150 nan 0.000 0.460 119 S N -1.430 114.327 115.700 0.095 0.000 2.556 119 S HA 0.385 4.855 4.470 0.000 0.000 0.216 119 S C 1.226 175.881 174.600 0.092 0.000 0.970 119 S CA 0.562 58.846 58.200 0.140 0.000 0.912 119 S CB 0.279 63.648 63.200 0.280 0.000 0.790 119 S HN 1.516 nan 8.310 nan 0.000 0.504 120 G N 1.252 110.090 108.800 0.064 0.000 2.137 120 G HA2 -0.245 3.715 3.960 0.000 0.000 0.237 120 G HA3 -0.245 3.715 3.960 0.000 0.000 0.237 120 G C -0.108 174.747 174.900 -0.075 0.000 1.002 120 G CA -0.381 44.700 45.100 -0.031 0.000 0.702 120 G HN 0.402 nan 8.290 nan 0.000 0.515 121 F N 0.186 120.071 119.950 -0.108 0.000 2.370 121 F HA 0.698 5.226 4.527 0.002 0.000 0.324 121 F C 1.179 176.817 175.800 -0.269 0.000 1.116 121 F CA -0.782 57.129 58.000 -0.149 0.000 1.123 121 F CB 0.879 39.824 39.000 -0.092 0.000 1.238 121 F HN -0.076 nan 8.300 nan 0.000 0.536 122 M N 3.007 122.442 119.600 -0.276 0.000 2.120 122 M HA 0.295 4.775 4.480 0.000 0.000 0.354 122 M C -0.978 175.092 176.300 -0.383 0.000 1.287 122 M CA -0.326 54.593 55.300 -0.635 0.000 1.103 122 M CB 0.875 32.456 32.600 -1.699 0.000 1.623 122 M HN 0.150 nan 8.290 nan 0.000 0.471 123 V N 5.840 125.611 119.914 -0.237 0.000 2.448 123 V HA 0.465 4.586 4.120 0.000 0.000 0.295 123 V C 0.041 176.108 176.094 -0.045 0.000 1.025 123 V CA -0.631 61.612 62.300 -0.095 0.000 0.859 123 V CB 2.017 33.769 31.823 -0.119 0.000 0.988 123 V HN 0.676 nan 8.190 nan 0.000 0.431 124 I N 4.581 125.184 120.570 0.055 0.000 2.291 124 I HA 0.560 4.730 4.170 0.000 0.000 0.290 124 I C 0.558 176.688 176.117 0.022 0.000 1.050 124 I CA -0.127 61.218 61.300 0.074 0.000 1.245 124 I CB 1.204 39.294 38.000 0.150 0.000 1.405 124 I HN 0.683 nan 8.210 nan 0.000 0.478 125 A N 6.457 129.269 122.820 -0.014 0.000 2.260 125 A HA 0.552 4.872 4.320 0.000 0.000 0.314 125 A C -0.336 177.221 177.584 -0.045 0.000 1.257 125 A CA -0.436 51.576 52.037 -0.042 0.000 0.871 125 A CB 0.380 19.335 19.000 -0.075 0.000 1.166 125 A HN 0.785 nan 8.150 nan 0.000 0.522 126 C N 3.470 122.729 119.300 -0.068 0.000 2.388 126 C HA 0.692 5.152 4.460 0.000 0.000 0.362 126 C C 0.480 175.394 174.990 -0.126 0.000 1.266 126 C CA -0.530 58.416 59.018 -0.120 0.000 2.028 126 C CB -1.098 26.513 27.740 -0.214 0.000 2.440 126 C HN 0.747 nan 8.230 nan 0.000 0.547 127 I N 0.683 121.186 120.570 -0.113 0.000 2.934 127 I HA 1.036 5.206 4.170 0.000 0.000 0.306 127 I C -0.103 175.952 176.117 -0.103 0.000 1.110 127 I CA -0.445 60.805 61.300 -0.084 0.000 1.019 127 I CB 2.345 40.326 38.000 -0.030 0.000 1.227 127 I HN 0.816 nan 8.210 nan 0.000 0.434 128 G N 2.760 111.509 108.800 -0.086 0.000 2.340 128 G HA2 0.358 4.318 3.960 0.000 0.000 0.298 128 G HA3 0.358 4.318 3.960 0.000 0.000 0.298 128 G C -1.964 172.894 174.900 -0.070 0.000 1.498 128 G CA -0.631 44.390 45.100 -0.132 0.000 0.847 128 G HN 0.975 nan 8.290 nan 0.000 0.594 129 E N -0.386 119.810 120.200 -0.007 0.000 2.232 129 E HA 0.685 5.036 4.350 0.000 0.000 0.265 129 E C 0.293 176.919 176.600 0.044 0.000 1.001 129 E CA -0.283 56.151 56.400 0.057 0.000 0.870 129 E CB 1.400 31.201 29.700 0.168 0.000 1.175 129 E HN 0.825 nan 8.360 nan 0.000 0.407 130 T N -0.769 113.840 114.554 0.091 0.000 2.874 130 T HA 0.162 4.512 4.350 0.000 0.000 0.281 130 T C 1.432 176.305 174.700 0.289 0.000 0.994 130 T CA -0.870 61.306 62.100 0.125 0.000 1.015 130 T CB 0.759 69.663 68.868 0.060 0.000 1.028 130 T HN 0.517 nan 8.240 nan 0.000 0.523 131 L N 0.568 121.976 121.223 0.309 0.000 2.013 131 L HA -0.179 4.161 4.340 0.000 0.000 0.212 131 L C 2.832 179.770 176.870 0.113 0.000 1.073 131 L CA 2.173 57.166 54.840 0.255 0.000 0.753 131 L CB -0.786 41.371 42.059 0.164 0.000 0.890 131 L HN 0.949 nan 8.230 nan 0.000 0.432 132 Q N 0.376 120.231 119.800 0.092 0.000 2.030 132 Q HA -0.276 4.064 4.340 0.000 0.000 0.204 132 Q C 1.873 177.906 176.000 0.054 0.000 0.986 132 Q CA 2.268 58.103 55.803 0.053 0.000 0.843 132 Q CB -0.140 28.623 28.738 0.042 0.000 0.904 132 Q HN 0.639 nan 8.270 nan 0.000 0.420 133 E N -0.006 120.240 120.200 0.078 0.000 2.110 133 E HA -0.197 4.154 4.350 0.000 0.000 0.193 133 E C 2.187 178.835 176.600 0.081 0.000 0.988 133 E CA 1.064 57.508 56.400 0.073 0.000 0.804 133 E CB -0.147 29.600 29.700 0.078 0.000 0.745 133 E HN 0.271 nan 8.360 nan 0.000 0.458 134 R N 1.403 121.972 120.500 0.114 0.000 2.073 134 R HA -0.169 4.171 4.340 0.000 0.000 0.234 134 R C 1.873 178.179 176.300 0.009 0.000 1.134 134 R CA 1.686 57.841 56.100 0.091 0.000 0.952 134 R CB 0.004 30.369 30.300 0.109 0.000 0.850 134 R HN 0.115 nan 8.270 nan 0.000 0.433 135 E N -0.194 119.993 120.200 -0.021 0.000 2.204 135 E HA -0.134 4.216 4.350 0.000 0.000 0.195 135 E C 1.880 178.474 176.600 -0.011 0.000 0.990 135 E CA 1.424 57.803 56.400 -0.035 0.000 0.821 135 E CB 0.084 29.760 29.700 -0.040 0.000 0.750 135 E HN 0.308 nan 8.360 nan 0.000 0.477 136 S N -0.956 114.749 115.700 0.007 0.000 2.436 136 S HA 0.038 4.508 4.470 0.000 0.000 0.228 136 S C 1.445 176.053 174.600 0.014 0.000 1.014 136 S CA 0.734 58.941 58.200 0.011 0.000 0.950 136 S CB 0.439 63.650 63.200 0.019 0.000 0.784 136 S HN 0.528 nan 8.310 nan 0.000 0.504 137 G N 1.433 110.245 108.800 0.020 0.000 2.131 137 G HA2 -0.207 3.753 3.960 0.000 0.000 0.223 137 G HA3 -0.207 3.753 3.960 0.000 0.000 0.223 137 G C 0.563 175.482 174.900 0.032 0.000 0.990 137 G CA -0.046 45.068 45.100 0.024 0.000 0.671 137 G HN 0.441 nan 8.290 nan 0.000 0.521 138 R N 0.111 120.634 120.500 0.039 0.000 2.310 138 R HA 0.117 4.458 4.340 0.000 0.000 0.202 138 R C 2.217 178.548 176.300 0.051 0.000 0.933 138 R CA 0.793 56.916 56.100 0.039 0.000 1.054 138 R CB -0.214 30.107 30.300 0.035 0.000 0.985 138 R HN 0.384 nan 8.270 nan 0.000 0.489 139 T N 1.813 116.411 114.554 0.072 0.000 2.597 139 T HA -0.278 4.073 4.350 0.000 0.000 0.267 139 T C 2.094 176.832 174.700 0.063 0.000 1.053 139 T CA 2.035 64.195 62.100 0.099 0.000 1.165 139 T CB -0.241 68.712 68.868 0.142 0.000 0.863 139 T HN 0.405 nan 8.240 nan 0.000 0.427 140 A N 0.862 123.707 122.820 0.041 0.000 1.908 140 A HA -0.079 4.241 4.320 0.000 0.000 0.218 140 A C 2.652 180.236 177.584 0.001 0.000 1.181 140 A CA 1.780 53.827 52.037 0.016 0.000 0.627 140 A CB -1.076 17.937 19.000 0.021 0.000 0.818 140 A HN 0.382 nan 8.150 nan 0.000 0.445 141 V N -0.536 119.384 119.914 0.010 0.000 2.358 141 V HA -0.219 3.901 4.120 0.000 0.000 0.246 141 V C 2.544 178.628 176.094 -0.015 0.000 1.047 141 V CA 1.872 64.172 62.300 -0.000 0.000 1.035 141 V CB -0.914 30.916 31.823 0.011 0.000 0.658 141 V HN 0.359 nan 8.190 nan 0.000 0.452 142 V N 0.805 120.721 119.914 0.003 0.000 2.287 142 V HA -0.225 3.895 4.120 0.000 0.000 0.248 142 V C 2.613 178.691 176.094 -0.026 0.000 1.053 142 V CA 2.352 64.651 62.300 -0.000 0.000 1.027 142 V CB -0.537 31.303 31.823 0.028 0.000 0.646 142 V HN 0.579 nan 8.190 nan 0.000 0.447 143 V N -1.848 118.054 119.914 -0.019 0.000 2.548 143 V HA -0.124 3.996 4.120 0.000 0.000 0.249 143 V C 2.114 178.110 176.094 -0.164 0.000 1.055 143 V CA 1.671 63.941 62.300 -0.050 0.000 1.065 143 V CB -0.686 31.140 31.823 0.005 0.000 0.681 143 V HN 0.451 nan 8.190 nan 0.000 0.462 144 L N 0.356 121.458 121.223 -0.201 0.000 2.109 144 L HA -0.068 4.272 4.340 0.000 0.000 0.207 144 L C 2.815 179.433 176.870 -0.421 0.000 1.086 144 L CA 1.877 56.477 54.840 -0.401 0.000 0.760 144 L CB -1.023 40.860 42.059 -0.293 0.000 0.910 144 L HN 0.332 nan 8.230 nan 0.000 0.437 145 T N -0.653 113.776 114.554 -0.209 0.000 2.746 145 T HA -0.208 4.142 4.350 0.000 0.000 0.267 145 T C 1.904 176.510 174.700 -0.156 0.000 1.039 145 T CA 1.312 63.327 62.100 -0.143 0.000 1.142 145 T CB -0.120 68.706 68.868 -0.071 0.000 0.866 145 T HN 0.367 nan 8.240 nan 0.000 0.444 146 Q N 0.237 119.948 119.800 -0.148 0.000 2.030 146 Q HA -0.031 4.309 4.340 0.000 0.000 0.204 146 Q C 2.377 178.280 176.000 -0.161 0.000 0.986 146 Q CA 1.196 56.924 55.803 -0.125 0.000 0.843 146 Q CB -0.261 28.421 28.738 -0.093 0.000 0.904 146 Q HN 0.355 nan 8.270 nan 0.000 0.420 147 I N 0.607 121.027 120.570 -0.249 0.000 2.226 147 I HA -0.257 3.914 4.170 0.000 0.000 0.245 147 I C 2.135 178.050 176.117 -0.338 0.000 1.100 147 I CA 1.320 62.450 61.300 -0.284 0.000 1.374 147 I CB -0.690 37.053 38.000 -0.427 0.000 1.057 147 I HN 0.204 nan 8.210 nan 0.000 0.413 148 A N 0.499 123.000 122.820 -0.532 0.000 1.972 148 A HA -0.138 4.182 4.320 0.000 0.000 0.219 148 A C 2.486 180.077 177.584 0.011 0.000 1.169 148 A CA 1.668 53.546 52.037 -0.265 0.000 0.635 148 A CB -0.652 18.268 19.000 -0.132 0.000 0.810 148 A HN 0.500 nan 8.150 nan 0.000 0.446 149 A N -0.135 122.660 122.820 -0.043 0.000 1.930 149 A HA -0.045 4.275 4.320 0.000 0.000 0.217 149 A C 2.090 179.675 177.584 0.002 0.000 1.175 149 A CA 1.488 53.519 52.037 -0.010 0.000 0.627 149 A CB -0.495 18.486 19.000 -0.032 0.000 0.815 149 A HN 0.497 nan 8.150 nan 0.000 0.443 150 I N -0.474 120.086 120.570 -0.017 0.000 2.233 150 I HA -0.197 3.973 4.170 0.000 0.000 0.243 150 I C 2.968 179.099 176.117 0.023 0.000 1.093 150 I CA 0.871 62.147 61.300 -0.040 0.000 1.380 150 I CB -0.317 37.629 38.000 -0.090 0.000 1.067 150 I HN 0.332 nan 8.210 nan 0.000 0.413 151 A N 0.887 123.835 122.820 0.213 0.000 1.917 151 A HA -0.288 4.032 4.320 0.000 0.000 0.219 151 A C 2.253 180.019 177.584 0.303 0.000 1.182 151 A CA 1.960 54.289 52.037 0.487 0.000 0.633 151 A CB -0.576 18.934 19.000 0.851 0.000 0.819 151 A HN 0.290 nan 8.150 nan 0.000 0.448 152 K N -0.477 120.050 120.400 0.212 0.000 2.052 152 K HA -0.235 4.085 4.320 0.000 0.000 0.215 152 K C 1.741 178.392 176.600 0.086 0.000 1.053 152 K CA 2.300 58.668 56.287 0.136 0.000 0.934 152 K CB -0.173 32.385 32.500 0.097 0.000 0.717 152 K HN 0.311 nan 8.250 nan 0.000 0.450 153 K N 0.082 120.507 120.400 0.041 0.000 2.487 153 K HA 0.134 4.454 4.320 0.000 0.000 0.192 153 K C -0.072 176.519 176.600 -0.015 0.000 1.027 153 K CA 0.271 56.560 56.287 0.004 0.000 1.054 153 K CB 0.210 32.694 32.500 -0.027 0.000 0.824 153 K HN 0.047 nan 8.250 nan 0.000 0.510 154 L N 1.810 123.034 121.223 0.001 0.000 2.331 154 L HA 0.332 4.673 4.340 0.000 0.000 0.275 154 L C 0.035 176.962 176.870 0.095 0.000 1.022 154 L CA -0.954 53.857 54.840 -0.049 0.000 0.812 154 L CB 1.426 43.298 42.059 -0.311 0.000 1.257 154 L HN 0.053 nan 8.230 nan 0.000 0.435 155 K N 1.979 122.422 120.400 0.072 0.000 2.123 155 K HA 0.318 4.639 4.320 0.000 0.000 0.248 155 K C 0.301 177.048 176.600 0.244 0.000 0.969 155 K CA -0.843 55.528 56.287 0.140 0.000 0.882 155 K CB 2.252 34.799 32.500 0.079 0.000 1.080 155 K HN 0.442 nan 8.250 nan 0.000 0.441 156 K N 1.186 121.731 120.400 0.241 0.000 2.071 156 K HA -0.299 4.021 4.320 0.000 0.000 0.217 156 K C 1.888 178.645 176.600 0.261 0.000 1.054 156 K CA 2.504 58.945 56.287 0.257 0.000 0.937 156 K CB -0.531 32.026 32.500 0.095 0.000 0.719 156 K HN 0.741 nan 8.250 nan 0.000 0.454 157 A N 1.095 124.004 122.820 0.148 0.000 2.019 157 A HA -0.186 4.134 4.320 0.000 0.000 0.219 157 A C 1.579 179.231 177.584 0.115 0.000 1.164 157 A CA 1.919 54.024 52.037 0.113 0.000 0.644 157 A CB -0.527 18.509 19.000 0.060 0.000 0.805 157 A HN 0.462 nan 8.150 nan 0.000 0.449 158 D N -0.563 119.891 120.400 0.091 0.000 2.149 158 D HA -0.226 4.414 4.640 0.000 0.000 0.194 158 D C 1.488 177.760 176.300 -0.046 0.000 1.001 158 D CA 1.345 55.329 54.000 -0.027 0.000 0.849 158 D CB -0.498 40.224 40.800 -0.129 0.000 0.939 158 D HN 0.761 nan 8.370 nan 0.000 0.449 159 W N 1.585 122.881 121.300 -0.006 0.000 2.331 159 W HA -0.142 4.518 4.660 0.000 0.000 0.291 159 W C 2.558 179.067 176.519 -0.017 0.000 1.214 159 W CA 1.179 58.522 57.345 -0.004 0.000 1.228 159 W CB -0.570 28.896 29.460 0.010 0.000 1.135 159 W HN -0.040 nan 8.180 nan 0.000 0.537 160 A N -0.001 122.920 122.820 0.168 0.000 2.084 160 A HA -0.190 4.130 4.320 0.000 0.000 0.221 160 A C 1.891 179.477 177.584 0.004 0.000 1.161 160 A CA 1.447 53.532 52.037 0.080 0.000 0.653 160 A CB -0.387 18.646 19.000 0.054 0.000 0.802 160 A HN 0.196 nan 8.150 nan 0.000 0.457 161 K N -0.636 119.738 120.400 -0.044 0.000 2.358 161 K HA 0.245 4.565 4.320 0.000 0.000 0.197 161 K C -0.408 176.094 176.600 -0.162 0.000 1.025 161 K CA 0.103 56.311 56.287 -0.132 0.000 1.104 161 K CB 0.643 33.062 32.500 -0.135 0.000 0.855 161 K HN 0.309 nan 8.250 nan 0.000 0.531 162 V N 1.646 121.499 119.914 -0.102 0.000 2.532 162 V HA 0.339 4.460 4.120 0.000 0.000 0.295 162 V C -0.039 176.052 176.094 -0.004 0.000 1.041 162 V CA -0.835 61.400 62.300 -0.108 0.000 0.926 162 V CB 2.115 33.797 31.823 -0.236 0.000 0.992 162 V HN -0.235 nan 8.190 nan 0.000 0.457 163 V N 5.113 125.022 119.914 -0.008 0.000 2.638 163 V HA 0.501 4.621 4.120 0.000 0.000 0.306 163 V C -0.717 175.402 176.094 0.043 0.000 1.052 163 V CA -0.550 61.783 62.300 0.055 0.000 0.885 163 V CB 2.061 33.944 31.823 0.100 0.000 0.999 163 V HN 0.587 nan 8.190 nan 0.000 0.424 164 I N 3.733 124.336 120.570 0.055 0.000 2.359 164 I HA 0.693 4.863 4.170 0.000 0.000 0.294 164 I C 0.439 176.561 176.117 0.007 0.000 0.987 164 I CA -0.518 60.799 61.300 0.028 0.000 1.225 164 I CB 1.521 39.547 38.000 0.044 0.000 1.366 164 I HN 0.728 nan 8.210 nan 0.000 0.466 165 A N 6.752 129.567 122.820 -0.009 0.000 2.304 165 A HA 0.447 4.767 4.320 0.000 0.000 0.314 165 A C -1.216 176.346 177.584 -0.038 0.000 1.187 165 A CA -0.514 51.511 52.037 -0.020 0.000 0.810 165 A CB 0.498 19.485 19.000 -0.022 0.000 1.183 165 A HN 0.558 nan 8.150 nan 0.000 0.487 166 Y N 2.246 122.445 120.300 -0.168 0.000 2.477 166 Y HA 0.400 4.950 4.550 0.000 0.000 0.349 166 Y C -0.063 175.735 175.900 -0.170 0.000 0.977 166 Y CA -0.206 57.805 58.100 -0.149 0.000 1.214 166 Y CB 0.664 39.023 38.460 -0.169 0.000 1.124 166 Y HN 0.659 nan 8.280 nan 0.000 0.521 167 E N 9.142 128.812 120.200 -0.885 0.000 2.489 167 E HA 0.210 4.560 4.350 0.000 0.000 0.232 167 E C -2.667 173.319 176.600 -1.023 0.000 0.990 167 E CA -2.245 53.622 56.400 -0.888 0.000 0.768 167 E CB 0.887 30.237 29.700 -0.584 0.000 1.270 167 E HN 0.488 nan 8.360 nan 0.000 0.423 168 P HA -0.061 nan 4.420 nan 0.000 0.261 168 P C 1.209 177.882 177.300 -1.045 0.000 1.203 168 P CA 0.149 62.572 63.100 -1.129 0.000 0.767 168 P CB 1.001 31.847 31.700 -1.424 0.000 0.785 169 V N 4.653 124.163 119.914 -0.673 0.000 2.380 169 V HA -0.225 3.895 4.120 0.000 0.000 0.251 169 V C 2.235 178.153 176.094 -0.293 0.000 1.063 169 V CA 2.134 64.194 62.300 -0.401 0.000 1.055 169 V CB -1.418 30.284 31.823 -0.202 0.000 0.657 169 V HN 0.689 nan 8.190 nan 0.000 0.455 170 W N 0.404 121.687 121.300 -0.028 0.000 2.525 170 W HA 0.102 4.763 4.660 0.001 0.000 0.259 170 W C 1.925 178.456 176.519 0.019 0.000 1.253 170 W CA 0.735 58.082 57.345 0.003 0.000 1.262 170 W CB -0.770 28.702 29.460 0.020 0.000 1.122 170 W HN 0.324 nan 8.180 nan 0.000 0.607 171 A N 0.990 123.660 122.820 -0.250 0.000 2.275 171 A HA 0.230 4.550 4.320 0.000 0.000 0.212 171 A C 0.826 178.360 177.584 -0.082 0.000 1.201 171 A CA -0.143 51.833 52.037 -0.102 0.000 0.843 171 A CB -0.565 18.257 19.000 -0.297 0.000 0.873 171 A HN 0.202 nan 8.150 nan 0.000 0.492 172 I N 0.864 121.362 120.570 -0.120 0.000 2.363 172 I HA 0.318 4.488 4.170 0.000 0.000 0.292 172 I C 1.370 177.492 176.117 0.008 0.000 1.075 172 I CA 0.425 61.681 61.300 -0.073 0.000 1.333 172 I CB 0.336 38.276 38.000 -0.099 0.000 1.415 172 I HN 0.352 nan 8.210 nan 0.000 0.502 173 G N 4.351 113.167 108.800 0.027 0.000 2.356 173 G HA2 -0.312 3.649 3.960 0.000 0.000 0.296 173 G HA3 -0.312 3.649 3.960 0.000 0.000 0.296 173 G C 0.662 175.598 174.900 0.060 0.000 1.022 173 G CA 0.822 45.951 45.100 0.048 0.000 0.961 173 G HN 0.803 nan 8.290 nan 0.000 0.510 174 T N -4.979 109.619 114.554 0.075 0.000 2.955 174 T HA 0.473 4.823 4.350 0.000 0.000 0.251 174 T C 2.303 177.058 174.700 0.092 0.000 1.002 174 T CA 1.549 63.703 62.100 0.090 0.000 0.970 174 T CB 0.638 69.581 68.868 0.124 0.000 1.091 174 T HN 2.039 nan 8.240 nan 0.000 0.495 175 G N 1.737 110.596 108.800 0.099 0.000 2.241 175 G HA2 -0.248 3.712 3.960 0.000 0.000 0.244 175 G HA3 -0.248 3.712 3.960 0.000 0.000 0.244 175 G C 0.353 175.333 174.900 0.133 0.000 0.998 175 G CA 0.134 45.294 45.100 0.099 0.000 0.621 175 G HN 0.572 nan 8.290 nan 0.000 0.519 176 K N 2.181 122.686 120.400 0.174 0.000 2.449 176 K HA 0.385 4.705 4.320 0.000 0.000 0.237 176 K C 1.162 177.966 176.600 0.340 0.000 1.265 176 K CA 0.101 56.536 56.287 0.246 0.000 1.193 176 K CB -0.496 32.168 32.500 0.275 0.000 1.515 176 K HN 0.382 nan 8.250 nan 0.000 0.259 177 V N 1.644 121.712 119.914 0.255 0.000 3.032 177 V HA -0.018 4.102 4.120 0.000 0.000 0.307 177 V C 1.031 177.346 176.094 0.368 0.000 1.097 177 V CA -0.548 61.924 62.300 0.286 0.000 1.191 177 V CB 0.313 32.251 31.823 0.192 0.000 0.964 177 V HN 0.569 nan 8.190 nan 0.000 0.494 178 A N 3.086 126.133 122.820 0.378 0.000 2.407 178 A HA 0.569 4.889 4.320 0.000 0.000 0.248 178 A C 0.727 178.382 177.584 0.118 0.000 1.082 178 A CA 0.233 52.491 52.037 0.367 0.000 0.785 178 A CB 0.116 19.310 19.000 0.324 0.000 1.020 178 A HN 1.198 nan 8.150 nan 0.000 0.489 179 T N -0.436 114.188 114.554 0.117 0.000 2.824 179 T HA 0.448 4.798 4.350 0.000 0.000 0.277 179 T C -1.916 172.768 174.700 -0.026 0.000 0.975 179 T CA -1.329 60.792 62.100 0.036 0.000 0.966 179 T CB 0.589 69.481 68.868 0.040 0.000 1.054 179 T HN 0.322 nan 8.240 nan 0.000 0.533 180 P HA -0.129 nan 4.420 nan 0.000 0.216 180 P C 1.712 178.971 177.300 -0.068 0.000 1.150 180 P CA 1.097 64.151 63.100 -0.078 0.000 0.837 180 P CB -0.021 31.647 31.700 -0.054 0.000 0.786 181 Q N 0.007 119.789 119.800 -0.029 0.000 2.084 181 Q HA -0.178 4.162 4.340 0.000 0.000 0.202 181 Q C 2.203 178.204 176.000 0.002 0.000 0.978 181 Q CA 1.553 57.346 55.803 -0.017 0.000 0.844 181 Q CB -1.311 27.424 28.738 -0.004 0.000 0.898 181 Q HN 0.398 nan 8.270 nan 0.000 0.426 182 Q N 0.434 120.259 119.800 0.042 0.000 2.050 182 Q HA -0.032 4.309 4.340 0.000 0.000 0.202 182 Q C 2.087 178.156 176.000 0.116 0.000 0.980 182 Q CA 1.749 57.623 55.803 0.119 0.000 0.840 182 Q CB -0.186 28.682 28.738 0.218 0.000 0.898 182 Q HN 0.486 nan 8.270 nan 0.000 0.424 183 A N 0.192 123.030 122.820 0.030 0.000 1.929 183 A HA -0.218 4.102 4.320 0.000 0.000 0.216 183 A C 1.952 179.440 177.584 -0.159 0.000 1.176 183 A CA 1.532 53.541 52.037 -0.046 0.000 0.628 183 A CB -0.474 18.324 19.000 -0.337 0.000 0.816 183 A HN 0.324 nan 8.150 nan 0.000 0.444 184 Q N 0.900 120.608 119.800 -0.154 0.000 2.230 184 Q HA -0.173 4.167 4.340 0.000 0.000 0.202 184 Q C 1.747 177.718 176.000 -0.050 0.000 0.963 184 Q CA 2.075 57.801 55.803 -0.129 0.000 0.866 184 Q CB -0.390 28.279 28.738 -0.115 0.000 0.931 184 Q HN 0.834 nan 8.270 nan 0.000 0.452 185 E N -0.910 119.274 120.200 -0.028 0.000 2.158 185 E HA -0.030 4.320 4.350 0.000 0.000 0.191 185 E C 1.876 178.456 176.600 -0.033 0.000 0.982 185 E CA 0.754 57.145 56.400 -0.015 0.000 0.823 185 E CB -0.356 29.344 29.700 0.001 0.000 0.766 185 E HN 0.333 nan 8.360 nan 0.000 0.468 186 A N 2.248 125.029 122.820 -0.066 0.000 1.858 186 A HA -0.213 4.107 4.320 0.000 0.000 0.216 186 A C 2.025 179.502 177.584 -0.179 0.000 1.190 186 A CA 1.707 53.601 52.037 -0.239 0.000 0.617 186 A CB -1.219 17.398 19.000 -0.638 0.000 0.827 186 A HN 0.409 nan 8.150 nan 0.000 0.443 187 H N -0.822 118.104 119.070 -0.241 0.000 2.387 187 H HA -0.079 4.477 4.556 0.000 0.000 0.299 187 H C 2.499 177.775 175.328 -0.086 0.000 1.099 187 H CA 0.860 56.827 56.048 -0.136 0.000 1.315 187 H CB -0.013 29.710 29.762 -0.065 0.000 1.380 187 H HN 0.577 nan 8.280 nan 0.000 0.513 188 A N 1.287 124.135 122.820 0.046 0.000 1.930 188 A HA -0.114 4.206 4.320 0.000 0.000 0.217 188 A C 2.392 179.982 177.584 0.009 0.000 1.175 188 A CA 0.970 53.017 52.037 0.017 0.000 0.627 188 A CB -0.587 18.413 19.000 0.001 0.000 0.815 188 A HN 0.305 nan 8.150 nan 0.000 0.443 189 L N 0.234 121.452 121.223 -0.008 0.000 2.012 189 L HA -0.156 4.185 4.340 0.000 0.000 0.210 189 L C 2.201 179.087 176.870 0.027 0.000 1.073 189 L CA 1.977 56.818 54.840 0.002 0.000 0.748 189 L CB -0.449 41.595 42.059 -0.025 0.000 0.891 189 L HN 0.427 nan 8.230 nan 0.000 0.431 190 I N -0.472 120.087 120.570 -0.019 0.000 2.248 190 I HA -0.330 3.840 4.170 0.000 0.000 0.248 190 I C 2.763 178.934 176.117 0.089 0.000 1.107 190 I CA 1.822 63.123 61.300 0.002 0.000 1.373 190 I CB -0.421 37.533 38.000 -0.076 0.000 1.055 190 I HN 0.371 nan 8.210 nan 0.000 0.418 191 R N 0.898 121.429 120.500 0.052 0.000 2.153 191 R HA -0.108 4.232 4.340 0.000 0.000 0.218 191 R C 2.467 178.786 176.300 0.033 0.000 1.072 191 R CA 1.420 57.544 56.100 0.039 0.000 0.990 191 R CB -0.021 30.291 30.300 0.020 0.000 0.889 191 R HN 0.431 nan 8.270 nan 0.000 0.452 192 S N -0.724 115.006 115.700 0.051 0.000 2.387 192 S HA -0.158 4.312 4.470 0.000 0.000 0.226 192 S C 1.732 176.364 174.600 0.054 0.000 1.026 192 S CA 0.546 58.766 58.200 0.033 0.000 0.972 192 S CB -0.669 62.550 63.200 0.031 0.000 0.814 192 S HN 0.597 nan 8.310 nan 0.000 0.477 193 W N 2.474 123.734 121.300 -0.065 0.000 2.354 193 W HA -0.117 4.543 4.660 -0.000 0.000 0.315 193 W C 2.135 178.585 176.519 -0.115 0.000 1.206 193 W CA 1.696 58.999 57.345 -0.069 0.000 1.290 193 W CB -0.551 28.882 29.460 -0.045 0.000 1.152 193 W HN 0.092 nan 8.180 nan 0.000 0.489 194 V N 1.296 121.316 119.914 0.176 0.000 2.231 194 V HA -0.447 3.673 4.120 0.000 0.000 0.250 194 V C 2.502 178.425 176.094 -0.284 0.000 1.058 194 V CA 2.866 65.090 62.300 -0.127 0.000 1.022 194 V CB -1.731 30.010 31.823 -0.136 0.000 0.640 194 V HN 0.404 nan 8.190 nan 0.000 0.445 195 S N 0.040 115.632 115.700 -0.180 0.000 2.370 195 S HA -0.244 4.227 4.470 0.000 0.000 0.226 195 S C 2.016 176.486 174.600 -0.217 0.000 1.033 195 S CA 1.822 59.916 58.200 -0.177 0.000 1.011 195 S CB -0.734 62.399 63.200 -0.111 0.000 0.852 195 S HN 0.546 nan 8.310 nan 0.000 0.457 196 S N 2.019 117.571 115.700 -0.246 0.000 2.356 196 S HA 0.008 4.478 4.470 0.000 0.000 0.223 196 S C 1.963 176.338 174.600 -0.374 0.000 1.032 196 S CA 1.504 59.536 58.200 -0.279 0.000 1.005 196 S CB -0.259 62.777 63.200 -0.272 0.000 0.867 196 S HN 0.465 nan 8.310 nan 0.000 0.449 197 K N 0.344 120.394 120.400 -0.583 0.000 2.128 197 K HA 0.219 4.539 4.320 0.000 0.000 0.202 197 K C 1.781 178.116 176.600 -0.441 0.000 1.050 197 K CA 0.724 56.623 56.287 -0.648 0.000 0.966 197 K CB -0.008 31.727 32.500 -1.276 0.000 0.759 197 K HN 0.240 nan 8.250 nan 0.000 0.454 198 I N -1.603 118.693 120.570 -0.456 0.000 2.681 198 I HA 0.288 4.458 4.170 0.000 0.000 0.247 198 I C 0.896 176.842 176.117 -0.285 0.000 1.091 198 I CA 0.628 61.690 61.300 -0.396 0.000 1.442 198 I CB -0.782 36.818 38.000 -0.667 0.000 1.219 198 I HN 0.130 nan 8.210 nan 0.000 0.451 199 G N -0.132 108.503 108.800 -0.274 0.000 2.343 199 G HA2 0.343 4.303 3.960 0.000 0.000 0.298 199 G HA3 0.343 4.303 3.960 0.000 0.000 0.298 199 G C 0.303 175.105 174.900 -0.162 0.000 1.644 199 G CA -0.157 44.832 45.100 -0.185 0.000 0.958 199 G HN 0.243 nan 8.290 nan 0.000 0.702 200 A N 0.735 123.484 122.820 -0.118 0.000 1.940 200 A HA -0.017 4.303 4.320 0.000 0.000 0.219 200 A C 2.148 179.686 177.584 -0.076 0.000 1.176 200 A CA 2.687 54.669 52.037 -0.092 0.000 0.631 200 A CB -0.564 18.394 19.000 -0.070 0.000 0.814 200 A HN 1.002 nan 8.150 nan 0.000 0.446 201 D N 0.316 120.674 120.400 -0.071 0.000 2.104 201 D HA -0.144 4.496 4.640 0.000 0.000 0.194 201 D C 1.773 178.044 176.300 -0.049 0.000 0.994 201 D CA 1.585 55.556 54.000 -0.049 0.000 0.830 201 D CB -1.197 39.579 40.800 -0.041 0.000 0.959 201 D HN 0.262 nan 8.370 nan 0.000 0.452 202 V N 1.494 121.357 119.914 -0.084 0.000 2.270 202 V HA -0.198 3.922 4.120 0.000 0.000 0.245 202 V C 2.829 178.874 176.094 -0.080 0.000 1.043 202 V CA 1.936 64.179 62.300 -0.095 0.000 1.014 202 V CB -1.116 30.581 31.823 -0.209 0.000 0.645 202 V HN 0.367 nan 8.190 nan 0.000 0.447 203 A N 0.648 123.399 122.820 -0.116 0.000 1.927 203 A HA -0.200 4.120 4.320 0.000 0.000 0.220 203 A C 2.373 179.940 177.584 -0.029 0.000 1.185 203 A CA 2.248 54.240 52.037 -0.075 0.000 0.639 203 A CB -1.276 17.673 19.000 -0.086 0.000 0.820 203 A HN 0.578 nan 8.150 nan 0.000 0.451 204 G N -1.289 107.494 108.800 -0.028 0.000 2.443 204 G HA2 -0.080 3.881 3.960 0.000 0.000 0.219 204 G HA3 -0.080 3.881 3.960 0.000 0.000 0.219 204 G C 1.330 176.235 174.900 0.008 0.000 1.131 204 G CA 0.881 45.974 45.100 -0.011 0.000 0.775 204 G HN 0.516 nan 8.290 nan 0.000 0.547 205 E N -0.622 119.587 120.200 0.014 0.000 2.415 205 E HA 0.129 4.480 4.350 0.000 0.000 0.197 205 E C 0.646 177.281 176.600 0.058 0.000 1.007 205 E CA -0.494 55.928 56.400 0.036 0.000 0.890 205 E CB 0.246 29.967 29.700 0.036 0.000 0.891 205 E HN 0.362 nan 8.360 nan 0.000 0.496 206 L N 1.915 123.175 121.223 0.061 0.000 2.416 206 L HA 0.149 4.489 4.340 0.000 0.000 0.272 206 L C -0.221 176.701 176.870 0.087 0.000 1.161 206 L CA 0.024 54.922 54.840 0.097 0.000 0.845 206 L CB 0.485 42.613 42.059 0.116 0.000 1.119 206 L HN -0.292 nan 8.230 nan 0.000 0.464 207 R N 5.295 125.854 120.500 0.099 0.000 2.265 207 R HA 0.585 4.925 4.340 0.000 0.000 0.319 207 R C -0.957 175.392 176.300 0.081 0.000 1.006 207 R CA -0.080 56.076 56.100 0.093 0.000 0.880 207 R CB 0.870 31.235 30.300 0.107 0.000 1.077 207 R HN 0.652 nan 8.270 nan 0.000 0.454 208 I N 5.551 126.160 120.570 0.065 0.000 2.382 208 I HA 0.281 4.451 4.170 0.000 0.000 0.285 208 I C -0.448 175.703 176.117 0.056 0.000 1.007 208 I CA -0.601 60.692 61.300 -0.011 0.000 1.142 208 I CB 0.988 38.909 38.000 -0.132 0.000 1.289 208 I HN 0.306 nan 8.210 nan 0.000 0.453 209 L N 5.802 127.062 121.223 0.062 0.000 2.379 209 L HA 0.439 4.779 4.340 0.000 0.000 0.269 209 L C -0.679 176.366 176.870 0.291 0.000 1.084 209 L CA -0.846 54.082 54.840 0.147 0.000 0.802 209 L CB 0.791 42.909 42.059 0.097 0.000 1.175 209 L HN 0.456 nan 8.230 nan 0.000 0.448 210 Y N 0.569 121.007 120.300 0.231 0.000 2.377 210 Y HA 0.730 5.280 4.550 0.000 0.000 0.339 210 Y C -0.016 176.051 175.900 0.279 0.000 1.011 210 Y CA -0.581 57.724 58.100 0.341 0.000 1.093 210 Y CB 1.877 40.517 38.460 0.300 0.000 1.201 210 Y HN 0.557 nan 8.280 nan 0.000 0.455 211 G N 1.518 109.751 108.800 -0.946 0.000 2.574 211 G HA2 0.564 4.524 3.960 0.000 0.000 0.299 211 G HA3 0.564 4.524 3.960 0.000 0.000 0.299 211 G C -0.700 173.502 174.900 -1.163 0.000 1.298 211 G CA -0.809 43.842 45.100 -0.749 0.000 0.952 211 G HN 1.457 nan 8.290 nan 0.000 0.477 212 G N -0.586 107.929 108.800 -0.475 0.000 2.344 212 G HA2 0.408 4.368 3.960 0.000 0.000 0.252 212 G HA3 0.408 4.368 3.960 0.000 0.000 0.252 212 G C 0.301 175.238 174.900 0.062 0.000 1.415 212 G CA 0.256 45.217 45.100 -0.233 0.000 1.224 212 G HN 1.836 nan 8.290 nan 0.000 0.616 213 S N -2.098 113.638 115.700 0.059 0.000 3.635 213 S HA -0.212 4.258 4.470 0.000 0.000 0.328 213 S C 0.922 175.603 174.600 0.135 0.000 1.135 213 S CA 0.744 59.007 58.200 0.104 0.000 0.942 213 S CB -1.507 61.764 63.200 0.118 0.000 0.930 213 S HN 1.716 nan 8.310 nan 0.000 0.512 214 V N 2.347 122.345 119.914 0.140 0.000 2.775 214 V HA 0.557 4.677 4.120 0.000 0.000 0.299 214 V C 0.493 176.594 176.094 0.011 0.000 1.062 214 V CA 0.147 62.498 62.300 0.085 0.000 1.063 214 V CB 1.357 33.200 31.823 0.033 0.000 0.994 214 V HN 0.809 nan 8.190 nan 0.000 0.483 215 N N 1.872 120.548 118.700 -0.041 0.000 3.039 215 N HA 0.437 5.177 4.740 0.000 0.000 0.257 215 N C 0.751 176.224 175.510 -0.062 0.000 1.497 215 N CA -0.150 52.889 53.050 -0.019 0.000 0.861 215 N CB 1.028 39.527 38.487 0.021 0.000 1.479 215 N HN 0.459 nan 8.380 nan 0.000 0.547 216 G N -0.016 108.769 108.800 -0.025 0.000 2.476 216 G HA2 -0.365 3.595 3.960 0.000 0.000 0.218 216 G HA3 -0.365 3.595 3.960 0.000 0.000 0.218 216 G C 1.055 175.931 174.900 -0.041 0.000 1.164 216 G CA 1.369 46.447 45.100 -0.036 0.000 0.768 216 G HN 0.760 nan 8.290 nan 0.000 0.560 217 K N 1.429 121.818 120.400 -0.019 0.000 2.001 217 K HA -0.145 4.175 4.320 0.000 0.000 0.208 217 K C 2.355 178.947 176.600 -0.012 0.000 1.048 217 K CA 1.729 58.010 56.287 -0.009 0.000 0.932 217 K CB -0.329 32.174 32.500 0.004 0.000 0.715 217 K HN 0.421 nan 8.250 nan 0.000 0.437 218 N N 0.774 119.466 118.700 -0.014 0.000 2.409 218 N HA -0.052 4.688 4.740 0.000 0.000 0.179 218 N C 1.595 177.090 175.510 -0.025 0.000 1.032 218 N CA 1.155 54.202 53.050 -0.005 0.000 0.898 218 N CB -0.353 38.145 38.487 0.019 0.000 0.971 218 N HN 0.257 nan 8.380 nan 0.000 0.441 219 A N 1.091 123.842 122.820 -0.116 0.000 1.948 219 A HA -0.173 4.147 4.320 0.000 0.000 0.220 219 A C 2.329 179.952 177.584 0.067 0.000 1.177 219 A CA 1.379 53.286 52.037 -0.216 0.000 0.636 219 A CB -0.748 17.932 19.000 -0.533 0.000 0.815 219 A HN 0.341 nan 8.150 nan 0.000 0.449 220 R N -0.586 119.944 120.500 0.051 0.000 2.070 220 R HA -0.155 4.185 4.340 0.000 0.000 0.232 220 R C 2.589 178.979 176.300 0.150 0.000 1.138 220 R CA 2.364 58.531 56.100 0.112 0.000 0.936 220 R CB -0.705 29.626 30.300 0.052 0.000 0.839 220 R HN 0.715 nan 8.270 nan 0.000 0.429 221 T N -0.567 114.040 114.554 0.089 0.000 2.759 221 T HA -0.141 4.209 4.350 0.000 0.000 0.269 221 T C 2.084 176.824 174.700 0.067 0.000 1.042 221 T CA 1.311 63.448 62.100 0.061 0.000 1.140 221 T CB -0.389 68.496 68.868 0.028 0.000 0.864 221 T HN 0.197 nan 8.240 nan 0.000 0.455 222 L N -0.828 120.471 121.223 0.126 0.000 1.989 222 L HA -0.026 4.314 4.340 0.000 0.000 0.211 222 L C 2.643 179.588 176.870 0.125 0.000 1.071 222 L CA 1.904 56.823 54.840 0.132 0.000 0.749 222 L CB -0.729 41.530 42.059 0.335 0.000 0.890 222 L HN 0.223 nan 8.230 nan 0.000 0.431 223 Y N 0.608 121.022 120.300 0.191 0.000 2.333 223 Y HA -0.255 4.295 4.550 0.000 0.000 0.290 223 Y C 2.555 178.460 175.900 0.009 0.000 1.144 223 Y CA 1.354 59.508 58.100 0.089 0.000 1.228 223 Y CB -0.249 38.336 38.460 0.208 0.000 0.985 223 Y HN 0.221 nan 8.280 nan 0.000 0.542 224 Q N -0.003 119.779 119.800 -0.030 0.000 2.508 224 Q HA -0.145 4.196 4.340 0.000 0.000 0.214 224 Q C 0.163 176.066 176.000 -0.163 0.000 0.979 224 Q CA 0.352 56.102 55.803 -0.090 0.000 0.911 224 Q CB 0.019 28.750 28.738 -0.012 0.000 0.969 224 Q HN 0.381 nan 8.270 nan 0.000 0.504 225 Q N 0.049 119.728 119.800 -0.203 0.000 2.327 225 Q HA 0.028 4.368 4.340 0.000 0.000 0.254 225 Q C 0.764 176.630 176.000 -0.223 0.000 0.952 225 Q CA 0.066 55.754 55.803 -0.192 0.000 0.884 225 Q CB 0.719 29.344 28.738 -0.188 0.000 1.224 225 Q HN 0.097 nan 8.270 nan 0.000 0.422 226 R N 1.883 122.292 120.500 -0.150 0.000 2.119 226 R HA -0.177 4.163 4.340 0.000 0.000 0.246 226 R C 0.072 176.300 176.300 -0.121 0.000 1.146 226 R CA 1.687 57.712 56.100 -0.125 0.000 0.962 226 R CB 0.263 30.516 30.300 -0.078 0.000 0.863 226 R HN 0.608 nan 8.270 nan 0.000 0.442 227 D N -0.221 120.117 120.400 -0.104 0.000 2.395 227 D HA 0.080 4.720 4.640 0.000 0.000 0.213 227 D C -0.520 175.794 176.300 0.023 0.000 1.110 227 D CA 0.015 53.998 54.000 -0.027 0.000 0.835 227 D CB 0.841 41.656 40.800 0.026 0.000 0.965 227 D HN -0.082 nan 8.370 nan 0.000 0.505 228 V N 1.846 121.668 119.914 -0.152 0.000 2.364 228 V HA 0.165 4.285 4.120 0.000 0.000 0.272 228 V C 0.611 176.594 176.094 -0.185 0.000 1.036 228 V CA -0.344 61.845 62.300 -0.185 0.000 0.880 228 V CB 1.124 32.729 31.823 -0.364 0.000 0.991 228 V HN 0.011 nan 8.190 nan 0.000 0.460 229 N N 3.448 122.164 118.700 0.027 0.000 2.203 229 N HA 0.507 5.247 4.740 0.000 0.000 0.207 229 N C 0.585 176.197 175.510 0.171 0.000 1.130 229 N CA 0.378 53.514 53.050 0.142 0.000 0.861 229 N CB 1.074 39.629 38.487 0.114 0.000 1.005 229 N HN 0.895 nan 8.380 nan 0.000 0.507 230 G N 0.095 108.850 108.800 -0.076 0.000 2.302 230 G HA2 0.149 4.109 3.960 0.000 0.000 0.264 230 G HA3 0.149 4.109 3.960 0.000 0.000 0.264 230 G C -1.911 172.530 174.900 -0.766 0.000 1.335 230 G CA -1.049 43.825 45.100 -0.377 0.000 0.982 230 G HN 0.051 nan 8.290 nan 0.000 0.473 231 F N -0.789 119.255 119.950 0.157 0.000 2.631 231 F HA 0.739 5.266 4.527 0.000 0.000 0.308 231 F C -0.257 175.602 175.800 0.098 0.000 1.097 231 F CA -0.839 57.254 58.000 0.155 0.000 0.952 231 F CB 2.400 41.493 39.000 0.155 0.000 1.307 231 F HN 0.471 nan 8.300 nan 0.000 0.450 232 L N 3.508 124.903 121.223 0.286 0.000 2.343 232 L HA 0.792 5.132 4.340 0.000 0.000 0.278 232 L C -1.619 175.339 176.870 0.146 0.000 0.996 232 L CA -0.749 54.188 54.840 0.162 0.000 0.831 232 L CB 1.320 43.427 42.059 0.081 0.000 1.232 232 L HN 0.497 nan 8.230 nan 0.000 0.413 233 V N 4.506 124.512 119.914 0.153 0.000 2.487 233 V HA 0.524 4.644 4.120 0.000 0.000 0.298 233 V C 0.755 176.900 176.094 0.086 0.000 1.028 233 V CA -0.323 62.060 62.300 0.140 0.000 0.860 233 V CB 1.217 33.185 31.823 0.242 0.000 0.991 233 V HN 0.867 nan 8.190 nan 0.000 0.427 234 G N 3.056 111.902 108.800 0.077 0.000 2.542 234 G HA2 0.248 4.208 3.960 0.000 0.000 0.211 234 G HA3 0.248 4.208 3.960 0.000 0.000 0.211 234 G C 1.442 176.396 174.900 0.089 0.000 1.702 234 G CA 0.679 45.823 45.100 0.073 0.000 0.935 234 G HN 0.969 nan 8.290 nan 0.000 0.509 235 G N 1.061 109.906 108.800 0.074 0.000 2.556 235 G HA2 -0.088 3.872 3.960 0.000 0.000 0.220 235 G HA3 -0.088 3.872 3.960 0.000 0.000 0.220 235 G C 1.956 176.905 174.900 0.081 0.000 1.156 235 G CA 2.053 47.193 45.100 0.066 0.000 0.766 235 G HN 0.899 nan 8.290 nan 0.000 0.583 236 A N 0.647 123.530 122.820 0.106 0.000 2.168 236 A HA 0.175 4.496 4.320 0.000 0.000 0.215 236 A C 2.561 180.265 177.584 0.200 0.000 1.152 236 A CA 1.965 54.087 52.037 0.141 0.000 0.716 236 A CB -0.414 18.675 19.000 0.149 0.000 0.794 236 A HN 0.806 nan 8.150 nan 0.000 0.465 237 S N -0.590 115.200 115.700 0.149 0.000 2.522 237 S HA 0.103 4.573 4.470 0.000 0.000 0.227 237 S C 1.453 176.186 174.600 0.223 0.000 0.986 237 S CA 0.611 58.829 58.200 0.030 0.000 0.929 237 S CB -0.415 62.680 63.200 -0.174 0.000 0.769 237 S HN 0.467 nan 8.310 nan 0.000 0.529 238 L N -0.107 121.186 121.223 0.117 0.000 2.558 238 L HA 0.309 4.649 4.340 0.000 0.000 0.225 238 L C 0.598 177.448 176.870 -0.034 0.000 1.128 238 L CA 0.344 55.150 54.840 -0.057 0.000 0.868 238 L CB -0.077 41.920 42.059 -0.103 0.000 1.006 238 L HN 0.205 nan 8.230 nan 0.000 0.454 239 K N -0.599 119.846 120.400 0.075 0.000 2.306 239 K HA 0.344 4.664 4.320 0.000 0.000 0.236 239 K C -1.858 174.852 176.600 0.184 0.000 1.013 239 K CA -1.783 54.557 56.287 0.088 0.000 0.857 239 K CB 1.196 33.753 32.500 0.095 0.000 1.214 239 K HN -0.403 nan 8.250 nan 0.000 0.449 240 P HA -0.091 nan 4.420 nan 0.000 0.229 240 P C 0.661 178.100 177.300 0.232 0.000 1.160 240 P CA 0.912 64.128 63.100 0.193 0.000 0.777 240 P CB 0.286 32.050 31.700 0.106 0.000 0.814 241 E N -1.023 119.291 120.200 0.190 0.000 2.171 241 E HA -0.230 4.120 4.350 0.000 0.000 0.197 241 E C 1.559 178.280 176.600 0.200 0.000 0.997 241 E CA 0.719 57.213 56.400 0.156 0.000 0.810 241 E CB -0.498 29.278 29.700 0.127 0.000 0.738 241 E HN 0.097 nan 8.360 nan 0.000 0.467 242 F N 0.471 120.499 119.950 0.130 0.000 2.236 242 F HA -0.232 4.295 4.527 -0.000 0.000 0.302 242 F C 1.904 177.750 175.800 0.076 0.000 1.073 242 F CA 0.978 59.050 58.000 0.119 0.000 1.336 242 F CB -0.254 38.898 39.000 0.254 0.000 1.040 242 F HN -0.114 nan 8.300 nan 0.000 0.507 243 V N 0.320 120.334 119.914 0.167 0.000 2.343 243 V HA -0.304 3.817 4.120 0.000 0.000 0.247 243 V C 2.106 178.155 176.094 -0.076 0.000 1.051 243 V CA 2.248 64.573 62.300 0.041 0.000 1.036 243 V CB -0.655 31.266 31.823 0.162 0.000 0.654 243 V HN 0.257 nan 8.190 nan 0.000 0.451 244 D N 0.048 120.426 120.400 -0.036 0.000 2.144 244 D HA -0.116 4.524 4.640 0.000 0.000 0.200 244 D C 2.060 178.277 176.300 -0.139 0.000 0.978 244 D CA 1.275 55.239 54.000 -0.062 0.000 0.833 244 D CB -0.227 40.559 40.800 -0.024 0.000 0.961 244 D HN 0.419 nan 8.370 nan 0.000 0.470 245 I N 0.974 121.421 120.570 -0.205 0.000 2.163 245 I HA -0.251 3.919 4.170 0.000 0.000 0.243 245 I C 2.449 178.361 176.117 -0.342 0.000 1.085 245 I CA 0.837 61.951 61.300 -0.310 0.000 1.347 245 I CB -0.318 37.477 38.000 -0.341 0.000 1.044 245 I HN -0.059 nan 8.210 nan 0.000 0.408 246 I N 0.863 121.145 120.570 -0.480 0.000 2.118 246 I HA -0.324 3.846 4.170 0.000 0.000 0.241 246 I C 2.418 178.441 176.117 -0.157 0.000 1.070 246 I CA 1.682 62.745 61.300 -0.395 0.000 1.327 246 I CB -0.490 37.234 38.000 -0.461 0.000 1.034 246 I HN 0.133 nan 8.210 nan 0.000 0.405 247 K N 0.910 121.239 120.400 -0.119 0.000 2.281 247 K HA -0.092 4.228 4.320 0.000 0.000 0.203 247 K C 1.935 178.445 176.600 -0.150 0.000 1.046 247 K CA 1.244 57.485 56.287 -0.076 0.000 0.938 247 K CB -0.244 32.231 32.500 -0.043 0.000 0.737 247 K HN 0.370 nan 8.250 nan 0.000 0.458 248 A N 0.787 123.520 122.820 -0.145 0.000 2.206 248 A HA -0.030 4.290 4.320 0.000 0.000 0.211 248 A C 0.807 178.247 177.584 -0.241 0.000 1.158 248 A CA 0.913 52.879 52.037 -0.118 0.000 0.761 248 A CB -0.293 18.674 19.000 -0.056 0.000 0.801 248 A HN 0.287 nan 8.150 nan 0.000 0.473 249 T N -0.516 113.788 114.554 -0.416 0.000 2.864 249 T HA 0.563 4.914 4.350 0.000 0.000 0.310 249 T C -0.629 173.776 174.700 -0.492 0.000 1.040 249 T CA -0.661 60.878 62.100 -0.935 0.000 0.977 249 T CB 1.083 69.527 68.868 -0.707 0.000 0.976 249 T HN 0.409 nan 8.240 nan 0.000 0.459 250 Q N 0.000 119.596 119.800 -0.340 0.000 2.315 250 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 250 Q CA 0.000 55.813 55.803 0.016 0.000 1.022 250 Q CB 0.000 28.605 28.738 -0.221 0.000 1.108 250 Q HN 0.000 nan 8.270 nan 0.000 0.481