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 2v0t_1_H 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 VVIAYEPVWX XXXXXXLTPQ 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 0.000 174.605 174.600 0.008 0.000 1.055 2 S CA 0.000 58.203 58.200 0.005 0.000 1.107 2 S CB 0.000 63.207 63.200 0.011 0.000 0.593 3 K N 3.939 124.347 120.400 0.013 0.000 2.138 3 K HA 0.455 4.775 4.320 -0.000 0.000 0.251 3 K C -1.933 174.696 176.600 0.048 0.000 1.015 3 K CA -1.506 54.793 56.287 0.020 0.000 0.917 3 K CB 0.149 32.658 32.500 0.014 0.000 1.021 3 K HN 0.492 nan 8.250 nan 0.000 0.485 4 P HA -0.054 nan 4.420 nan 0.000 0.275 4 P C -0.934 176.423 177.300 0.096 0.000 1.266 4 P CA -0.422 62.720 63.100 0.071 0.000 0.793 4 P CB 0.386 32.130 31.700 0.074 0.000 1.074 5 Q N 1.375 121.232 119.800 0.095 0.000 2.262 5 Q HA 0.023 4.363 4.340 -0.000 0.000 0.298 5 Q C -1.809 174.260 176.000 0.114 0.000 1.083 5 Q CA -1.117 54.746 55.803 0.100 0.000 0.962 5 Q CB -0.144 28.647 28.738 0.088 0.000 1.104 5 Q HN 0.232 nan 8.270 nan 0.000 0.376 6 P HA 0.039 nan 4.420 nan 0.000 0.269 6 P C -0.704 176.621 177.300 0.041 0.000 1.209 6 P CA 0.529 63.698 63.100 0.114 0.000 0.776 6 P CB 0.595 32.334 31.700 0.065 0.000 0.876 7 I N 1.139 121.734 120.570 0.042 0.000 2.433 7 I HA 0.486 4.656 4.170 -0.000 0.000 0.292 7 I C 0.074 176.186 176.117 -0.009 0.000 1.001 7 I CA -0.950 60.347 61.300 -0.005 0.000 1.119 7 I CB 1.991 40.032 38.000 0.070 0.000 1.289 7 I HN 0.277 nan 8.210 nan 0.000 0.438 8 A N 5.375 128.144 122.820 -0.085 0.000 2.267 8 A HA 0.854 5.174 4.320 -0.000 0.000 0.315 8 A C -0.382 177.242 177.584 0.067 0.000 1.297 8 A CA -0.458 51.573 52.037 -0.010 0.000 0.865 8 A CB 0.793 19.656 19.000 -0.229 0.000 1.165 8 A HN 0.765 nan 8.150 nan 0.000 0.513 9 A N 2.107 125.043 122.820 0.193 0.000 2.318 9 A HA 0.764 5.084 4.320 -0.000 0.000 0.324 9 A C 0.210 177.858 177.584 0.105 0.000 1.170 9 A CA -0.009 52.084 52.037 0.095 0.000 0.810 9 A CB 0.949 19.981 19.000 0.054 0.000 1.198 9 A HN 1.962 nan 8.150 nan 0.000 0.484 10 A N 2.837 125.525 122.820 -0.219 0.000 2.260 10 A HA 0.518 4.838 4.320 -0.000 0.000 0.312 10 A C -0.027 177.348 177.584 -0.349 0.000 1.321 10 A CA -0.537 51.195 52.037 -0.508 0.000 0.928 10 A CB -0.274 18.105 19.000 -1.035 0.000 1.158 10 A HN 0.738 nan 8.150 nan 0.000 0.542 11 N N 3.085 121.718 118.700 -0.112 0.000 2.558 11 N HA 0.127 4.867 4.740 -0.000 0.000 0.233 11 N C 0.167 175.734 175.510 0.095 0.000 1.038 11 N CA -0.651 52.375 53.050 -0.040 0.000 0.934 11 N CB 0.101 38.607 38.487 0.031 0.000 1.175 11 N HN 0.679 nan 8.380 nan 0.000 0.512 12 W N 3.521 124.784 121.300 -0.063 0.000 2.699 12 W HA 0.068 4.728 4.660 -0.000 0.000 0.249 12 W C 1.053 177.545 176.519 -0.045 0.000 1.280 12 W CA -0.163 57.149 57.345 -0.054 0.000 1.345 12 W CB -0.556 28.878 29.460 -0.044 0.000 1.128 12 W HN 0.538 nan 8.180 nan 0.000 0.642 13 K N -1.189 119.289 120.400 0.131 0.000 1.987 13 K HA -0.359 3.961 4.320 -0.000 0.000 0.206 13 K C 0.342 176.977 176.600 0.057 0.000 1.587 13 K CA 1.398 57.705 56.287 0.033 0.000 0.589 13 K CB -1.710 30.804 32.500 0.023 0.000 0.682 13 K HN 0.043 nan 8.250 nan 0.000 0.876 14 C N 3.569 122.898 119.300 0.049 0.000 2.560 14 C HA 0.324 4.784 4.460 -0.000 0.000 0.506 14 C C -0.752 174.274 174.990 0.059 0.000 1.116 14 C CA -0.360 58.687 59.018 0.049 0.000 1.425 14 C CB -2.164 25.601 27.740 0.041 0.000 1.543 14 C HN 0.355 nan 8.230 nan 0.000 0.586 15 N N 1.244 119.989 118.700 0.076 0.000 2.329 15 N HA 0.694 5.434 4.740 -0.000 0.000 0.282 15 N C -0.618 174.870 175.510 -0.036 0.000 1.198 15 N CA 0.181 53.239 53.050 0.014 0.000 0.790 15 N CB 2.177 40.645 38.487 -0.032 0.000 1.579 15 N HN 0.765 nan 8.380 nan 0.000 0.475 16 G N 0.333 109.064 108.800 -0.116 0.000 2.841 16 G HA2 -0.018 3.942 3.960 -0.000 0.000 0.684 16 G HA3 -0.018 3.942 3.960 -0.000 0.000 0.684 16 G C -0.681 174.111 174.900 -0.180 0.000 1.273 16 G CA -0.503 44.430 45.100 -0.277 0.000 0.811 16 G HN 0.682 nan 8.290 nan 0.000 0.631 17 S N 0.844 116.419 115.700 -0.209 0.000 2.651 17 S HA 0.581 5.051 4.470 -0.000 0.000 0.291 17 S C 1.320 175.794 174.600 -0.210 0.000 1.141 17 S CA 0.179 58.308 58.200 -0.118 0.000 1.027 17 S CB 1.911 65.061 63.200 -0.083 0.000 1.043 17 S HN 0.844 nan 8.310 nan 0.000 0.530 18 Q N 0.176 119.922 119.800 -0.089 0.000 2.181 18 Q HA -0.210 4.130 4.340 -0.000 0.000 0.205 18 Q C 1.945 177.878 176.000 -0.111 0.000 0.980 18 Q CA 1.622 57.375 55.803 -0.084 0.000 0.862 18 Q CB -0.332 28.419 28.738 0.022 0.000 0.905 18 Q HN 0.814 nan 8.270 nan 0.000 0.429 19 Q N 1.228 120.967 119.800 -0.101 0.000 1.965 19 Q HA -0.168 4.172 4.340 -0.000 0.000 0.200 19 Q C 2.203 178.112 176.000 -0.152 0.000 0.981 19 Q CA 2.388 58.129 55.803 -0.103 0.000 0.834 19 Q CB -0.454 28.237 28.738 -0.079 0.000 0.900 19 Q HN 0.405 nan 8.270 nan 0.000 0.426 20 S N -0.159 115.429 115.700 -0.187 0.000 2.383 20 S HA -0.143 4.326 4.470 -0.000 0.000 0.229 20 S C 2.023 176.420 174.600 -0.338 0.000 1.030 20 S CA 1.423 59.481 58.200 -0.237 0.000 1.002 20 S CB -0.711 62.345 63.200 -0.241 0.000 0.829 20 S HN 0.455 nan 8.310 nan 0.000 0.467 21 L N 1.093 122.070 121.223 -0.410 0.000 2.141 21 L HA -0.025 4.315 4.340 -0.000 0.000 0.209 21 L C 2.920 179.615 176.870 -0.292 0.000 1.094 21 L CA 1.157 55.693 54.840 -0.506 0.000 0.763 21 L CB -0.763 40.949 42.059 -0.579 0.000 0.908 21 L HN 0.359 nan 8.230 nan 0.000 0.437 22 S N -0.270 115.312 115.700 -0.198 0.000 2.355 22 S HA -0.181 4.289 4.470 -0.000 0.000 0.222 22 S C 1.820 176.330 174.600 -0.150 0.000 1.031 22 S CA 1.166 59.290 58.200 -0.126 0.000 0.993 22 S CB -0.106 63.043 63.200 -0.085 0.000 0.859 22 S HN 0.415 nan 8.310 nan 0.000 0.453 23 E N 0.924 121.023 120.200 -0.169 0.000 2.049 23 E HA -0.162 4.188 4.350 -0.000 0.000 0.198 23 E C 2.094 178.554 176.600 -0.234 0.000 1.007 23 E CA 1.055 57.355 56.400 -0.167 0.000 0.809 23 E CB -0.265 29.341 29.700 -0.157 0.000 0.749 23 E HN 0.349 nan 8.360 nan 0.000 0.450 24 L N 0.622 121.644 121.223 -0.335 0.000 2.012 24 L HA -0.231 4.109 4.340 -0.000 0.000 0.210 24 L C 2.458 178.876 176.870 -0.753 0.000 1.073 24 L CA 1.171 55.683 54.840 -0.546 0.000 0.748 24 L CB -0.281 41.422 42.059 -0.594 0.000 0.891 24 L HN 0.232 nan 8.230 nan 0.000 0.431 25 I N -0.214 120.095 120.570 -0.437 0.000 2.208 25 I HA -0.355 3.815 4.170 -0.000 0.000 0.245 25 I C 2.074 178.082 176.117 -0.181 0.000 1.097 25 I CA 1.343 62.489 61.300 -0.257 0.000 1.363 25 I CB -0.397 37.573 38.000 -0.050 0.000 1.051 25 I HN 0.301 nan 8.210 nan 0.000 0.413 26 D N 0.645 120.954 120.400 -0.152 0.000 2.123 26 D HA -0.183 4.457 4.640 -0.000 0.000 0.196 26 D C 2.214 178.481 176.300 -0.055 0.000 0.992 26 D CA 1.041 54.991 54.000 -0.082 0.000 0.833 26 D CB -0.329 40.428 40.800 -0.073 0.000 0.954 26 D HN 0.252 nan 8.370 nan 0.000 0.455 27 L N 0.039 121.202 121.223 -0.100 0.000 1.989 27 L HA -0.219 4.121 4.340 -0.000 0.000 0.211 27 L C 2.287 179.252 176.870 0.158 0.000 1.071 27 L CA 1.427 56.266 54.840 -0.002 0.000 0.749 27 L CB -0.302 41.735 42.059 -0.037 0.000 0.890 27 L HN -0.032 nan 8.230 nan 0.000 0.431 28 F N 0.638 120.573 119.950 -0.025 0.000 2.095 28 F HA -0.232 4.295 4.527 -0.000 0.000 0.298 28 F C 2.523 178.228 175.800 -0.160 0.000 1.104 28 F CA 1.072 58.981 58.000 -0.151 0.000 1.232 28 F CB -1.654 37.098 39.000 -0.413 0.000 0.987 28 F HN 0.255 nan 8.300 nan 0.000 0.475 29 N N 0.204 118.955 118.700 0.085 0.000 2.137 29 N HA -0.167 4.573 4.740 -0.000 0.000 0.190 29 N C 1.951 177.556 175.510 0.157 0.000 1.017 29 N CA 1.719 54.832 53.050 0.106 0.000 0.859 29 N CB -0.712 37.789 38.487 0.024 0.000 1.002 29 N HN 0.346 nan 8.380 nan 0.000 0.428 30 S N -1.377 114.398 115.700 0.125 0.000 2.562 30 S HA 0.085 4.555 4.470 -0.000 0.000 0.221 30 S C 0.667 175.350 174.600 0.138 0.000 0.975 30 S CA -0.170 58.089 58.200 0.098 0.000 0.918 30 S CB -0.233 63.005 63.200 0.063 0.000 0.772 30 S HN 0.007 nan 8.310 nan 0.000 0.531 31 T N 2.672 117.357 114.554 0.218 0.000 2.832 31 T HA 0.346 4.696 4.350 -0.000 0.000 0.296 31 T C -0.230 174.637 174.700 0.279 0.000 0.968 31 T CA -0.109 62.117 62.100 0.210 0.000 1.107 31 T CB 1.332 70.311 68.868 0.184 0.000 0.916 31 T HN 0.209 nan 8.240 nan 0.000 0.517 32 S N 3.176 118.980 115.700 0.173 0.000 2.430 32 S HA 0.478 4.948 4.470 -0.000 0.000 0.289 32 S C -0.148 174.528 174.600 0.128 0.000 1.143 32 S CA -0.754 57.535 58.200 0.148 0.000 1.067 32 S CB -0.295 62.956 63.200 0.084 0.000 0.964 32 S HN 0.493 nan 8.310 nan 0.000 0.485 33 I N 5.096 125.752 120.570 0.142 0.000 2.362 33 I HA 0.347 4.516 4.170 -0.000 0.000 0.289 33 I C 0.585 176.710 176.117 0.013 0.000 0.994 33 I CA -0.723 60.597 61.300 0.034 0.000 1.158 33 I CB 1.584 39.551 38.000 -0.054 0.000 1.315 33 I HN 0.514 nan 8.210 nan 0.000 0.451 34 N N 3.413 122.144 118.700 0.051 0.000 2.333 34 N HA -0.038 4.702 4.740 -0.000 0.000 0.178 34 N C 0.372 175.936 175.510 0.090 0.000 1.018 34 N CA 0.801 53.900 53.050 0.082 0.000 0.882 34 N CB -0.131 38.423 38.487 0.112 0.000 0.984 34 N HN 0.727 nan 8.380 nan 0.000 0.434 35 H N -1.433 117.635 119.070 -0.003 0.000 2.570 35 H HA 0.479 5.035 4.556 -0.000 0.000 0.342 35 H C -0.815 174.507 175.328 -0.010 0.000 1.245 35 H CA -1.080 54.962 56.048 -0.009 0.000 1.318 35 H CB 0.534 30.281 29.762 -0.026 0.000 1.694 35 H HN -0.243 nan 8.280 nan 0.000 0.592 36 D N 0.697 121.129 120.400 0.054 0.000 2.352 36 D HA 0.271 4.911 4.640 -0.000 0.000 0.245 36 D C -1.245 175.045 176.300 -0.017 0.000 1.224 36 D CA -0.052 53.948 54.000 0.000 0.000 0.879 36 D CB 0.391 41.220 40.800 0.048 0.000 1.057 36 D HN 0.493 nan 8.370 nan 0.000 0.491 37 V N 3.706 123.538 119.914 -0.137 0.000 2.891 37 V HA 0.368 4.488 4.120 -0.000 0.000 0.304 37 V C -1.641 174.337 176.094 -0.192 0.000 1.171 37 V CA -0.803 61.405 62.300 -0.154 0.000 0.943 37 V CB 2.122 33.784 31.823 -0.268 0.000 1.037 37 V HN 0.490 nan 8.190 nan 0.000 0.427 38 Q N 4.943 124.643 119.800 -0.166 0.000 2.322 38 Q HA 0.533 4.873 4.340 -0.000 0.000 0.256 38 Q C -0.834 174.919 176.000 -0.411 0.000 0.960 38 Q CA 0.012 55.664 55.803 -0.252 0.000 0.934 38 Q CB 0.850 29.485 28.738 -0.173 0.000 1.200 38 Q HN 0.909 nan 8.270 nan 0.000 0.435 39 C N 3.283 122.215 119.300 -0.613 0.000 2.370 39 C HA 0.838 5.298 4.460 -0.000 0.000 0.354 39 C C -0.468 174.047 174.990 -0.793 0.000 1.218 39 C CA -0.769 57.722 59.018 -0.878 0.000 2.154 39 C CB 0.731 27.395 27.740 -1.793 0.000 2.391 39 C HN 0.663 nan 8.230 nan 0.000 0.540 40 V N 2.992 122.561 119.914 -0.576 0.000 2.686 40 V HA 0.481 4.601 4.120 -0.000 0.000 0.306 40 V C -0.679 175.221 176.094 -0.324 0.000 1.065 40 V CA -0.445 61.574 62.300 -0.468 0.000 0.894 40 V CB 1.852 33.384 31.823 -0.486 0.000 1.004 40 V HN 0.655 nan 8.190 nan 0.000 0.424 41 V N 3.708 123.455 119.914 -0.277 0.000 2.350 41 V HA 0.702 4.821 4.120 -0.000 0.000 0.285 41 V C 0.397 176.231 176.094 -0.434 0.000 1.014 41 V CA -0.421 61.600 62.300 -0.465 0.000 0.831 41 V CB 1.670 33.240 31.823 -0.421 0.000 1.000 41 V HN 1.003 nan 8.190 nan 0.000 0.433 42 A N 4.402 126.939 122.820 -0.473 0.000 2.341 42 A HA 0.709 5.029 4.320 -0.000 0.000 0.326 42 A C 0.506 177.931 177.584 -0.264 0.000 1.402 42 A CA -0.264 51.617 52.037 -0.260 0.000 0.957 42 A CB 0.310 19.225 19.000 -0.142 0.000 1.151 42 A HN 0.910 nan 8.150 nan 0.000 0.533 43 S N 1.773 117.400 115.700 -0.120 0.000 2.713 43 S HA 0.675 5.145 4.470 -0.000 0.000 0.283 43 S C 0.543 175.198 174.600 0.093 0.000 1.161 43 S CA 0.111 58.412 58.200 0.168 0.000 0.999 43 S CB 0.668 64.084 63.200 0.359 0.000 1.039 43 S HN 1.304 nan 8.310 nan 0.000 0.548 44 T N -0.423 114.241 114.554 0.183 0.000 2.903 44 T HA 0.166 4.516 4.350 -0.000 0.000 0.314 44 T C 0.782 175.465 174.700 -0.029 0.000 1.078 44 T CA -0.279 61.804 62.100 -0.028 0.000 1.114 44 T CB -0.389 68.489 68.868 0.016 0.000 0.987 44 T HN 0.439 nan 8.240 nan 0.000 0.548 45 F N 1.658 121.600 119.950 -0.013 0.000 2.115 45 F HA -0.133 4.393 4.527 -0.000 0.000 0.300 45 F C 2.715 178.458 175.800 -0.095 0.000 1.092 45 F CA 1.114 59.081 58.000 -0.056 0.000 1.245 45 F CB -1.456 37.490 39.000 -0.090 0.000 0.995 45 F HN 0.413 nan 8.300 nan 0.000 0.481 46 V N -0.711 119.214 119.914 0.020 0.000 2.392 46 V HA -0.316 3.804 4.120 -0.000 0.000 0.249 46 V C 1.730 177.758 176.094 -0.108 0.000 1.059 46 V CA 2.321 64.535 62.300 -0.142 0.000 1.051 46 V CB -0.894 30.735 31.823 -0.323 0.000 0.658 46 V HN 0.471 nan 8.190 nan 0.000 0.455 47 H N -1.360 117.794 119.070 0.139 0.000 2.539 47 H HA 0.224 4.780 4.556 -0.000 0.000 0.269 47 H C 1.950 177.402 175.328 0.206 0.000 0.980 47 H CA -0.135 56.012 56.048 0.165 0.000 1.152 47 H CB 0.048 29.925 29.762 0.191 0.000 1.407 47 H HN 0.304 nan 8.280 nan 0.000 0.564 48 L N 0.262 121.662 121.223 0.295 0.000 2.042 48 L HA -0.207 4.133 4.340 -0.000 0.000 0.210 48 L C 2.703 179.824 176.870 0.419 0.000 1.076 48 L CA 1.083 56.129 54.840 0.344 0.000 0.749 48 L CB -0.409 41.862 42.059 0.354 0.000 0.893 48 L HN 0.414 nan 8.230 nan 0.000 0.432 49 A N -0.370 122.736 122.820 0.476 0.000 1.883 49 A HA -0.287 4.033 4.320 -0.000 0.000 0.217 49 A C 2.350 180.063 177.584 0.216 0.000 1.186 49 A CA 2.086 54.363 52.037 0.400 0.000 0.624 49 A CB -0.573 18.678 19.000 0.418 0.000 0.822 49 A HN 0.425 nan 8.150 nan 0.000 0.444 50 M N -0.513 119.216 119.600 0.215 0.000 2.117 50 M HA -0.141 4.339 4.480 -0.000 0.000 0.262 50 M C 1.996 178.386 176.300 0.150 0.000 1.065 50 M CA 2.226 57.624 55.300 0.163 0.000 1.114 50 M CB -0.403 32.306 32.600 0.182 0.000 1.361 50 M HN 0.458 nan 8.290 nan 0.000 0.408 51 T N 0.407 115.080 114.554 0.197 0.000 2.821 51 T HA -0.134 4.216 4.350 -0.000 0.000 0.267 51 T C 1.739 176.514 174.700 0.124 0.000 1.046 51 T CA 1.309 63.516 62.100 0.178 0.000 1.139 51 T CB -0.167 68.828 68.868 0.212 0.000 0.871 51 T HN 0.409 nan 8.240 nan 0.000 0.454 52 K N 0.633 121.106 120.400 0.122 0.000 2.032 52 K HA -0.186 4.134 4.320 -0.000 0.000 0.209 52 K C 2.469 179.090 176.600 0.035 0.000 1.048 52 K CA 1.693 58.017 56.287 0.062 0.000 0.927 52 K CB -0.062 32.444 32.500 0.010 0.000 0.712 52 K HN 0.331 nan 8.250 nan 0.000 0.441 53 E N 0.495 120.720 120.200 0.043 0.000 2.047 53 E HA -0.153 4.197 4.350 -0.000 0.000 0.191 53 E C 2.022 178.640 176.600 0.030 0.000 0.987 53 E CA 1.328 57.745 56.400 0.028 0.000 0.799 53 E CB 0.065 29.788 29.700 0.038 0.000 0.752 53 E HN 0.082 nan 8.360 nan 0.000 0.449 54 R N -0.329 120.197 120.500 0.044 0.000 2.090 54 R HA 0.188 4.528 4.340 -0.000 0.000 0.219 54 R C 0.551 176.865 176.300 0.024 0.000 1.100 54 R CA 0.080 56.198 56.100 0.030 0.000 0.991 54 R CB -0.199 30.120 30.300 0.031 0.000 0.893 54 R HN 0.258 nan 8.270 nan 0.000 0.443 55 L N 1.813 123.061 121.223 0.041 0.000 2.462 55 L HA -0.025 4.315 4.340 -0.000 0.000 0.272 55 L C 0.660 177.545 176.870 0.025 0.000 1.166 55 L CA 0.324 55.179 54.840 0.024 0.000 0.880 55 L CB 1.111 43.201 42.059 0.051 0.000 1.142 55 L HN 0.262 nan 8.230 nan 0.000 0.473 56 S N 1.711 117.420 115.700 0.015 0.000 2.651 56 S HA 0.028 4.498 4.470 -0.000 0.000 0.259 56 S C 0.642 175.267 174.600 0.042 0.000 1.073 56 S CA -0.385 57.829 58.200 0.023 0.000 1.090 56 S CB -0.168 63.033 63.200 0.002 0.000 1.042 56 S HN 0.732 nan 8.310 nan 0.000 0.581 57 H N 4.542 123.575 119.070 -0.062 0.000 3.192 57 H HA 0.097 4.653 4.556 -0.000 0.000 0.295 57 H C -1.859 173.529 175.328 0.100 0.000 0.943 57 H CA -0.289 55.747 56.048 -0.020 0.000 1.416 57 H CB 0.938 30.595 29.762 -0.175 0.000 1.434 57 H HN 0.118 nan 8.280 nan 0.000 0.565 58 P HA -0.111 nan 4.420 nan 0.000 0.219 58 P C 0.808 178.248 177.300 0.233 0.000 1.146 58 P CA 1.461 64.641 63.100 0.133 0.000 0.808 58 P CB 0.307 32.014 31.700 0.012 0.000 0.779 59 K N -1.591 119.074 120.400 0.443 0.000 2.476 59 K HA 0.143 4.463 4.320 -0.000 0.000 0.196 59 K C -0.166 176.448 176.600 0.023 0.000 1.025 59 K CA 0.162 56.561 56.287 0.185 0.000 1.138 59 K CB -0.031 32.532 32.500 0.106 0.000 0.860 59 K HN 0.214 nan 8.250 nan 0.000 0.515 60 F N 1.017 120.957 119.950 -0.017 0.000 2.482 60 F HA 0.201 4.728 4.527 -0.000 0.000 0.331 60 F C 0.227 175.948 175.800 -0.133 0.000 1.115 60 F CA -1.251 56.684 58.000 -0.109 0.000 0.955 60 F CB 1.518 40.490 39.000 -0.047 0.000 1.136 60 F HN -0.279 nan 8.300 nan 0.000 0.452 61 V N 2.701 122.530 119.914 -0.143 0.000 2.919 61 V HA 0.697 4.817 4.120 -0.000 0.000 0.316 61 V C -0.288 175.722 176.094 -0.140 0.000 1.077 61 V CA -1.122 61.074 62.300 -0.173 0.000 0.977 61 V CB 1.916 33.485 31.823 -0.424 0.000 1.039 61 V HN 0.701 nan 8.190 nan 0.000 0.441 62 I N 0.709 121.262 120.570 -0.028 0.000 2.488 62 I HA 0.970 5.140 4.170 -0.000 0.000 0.299 62 I C -0.038 176.128 176.117 0.082 0.000 0.984 62 I CA -0.574 60.732 61.300 0.010 0.000 1.250 62 I CB 1.582 39.627 38.000 0.074 0.000 1.389 62 I HN 1.029 nan 8.210 nan 0.000 0.488 63 A N 4.110 126.971 122.820 0.068 0.000 2.454 63 A HA 0.892 5.212 4.320 -0.000 0.000 0.302 63 A C -0.421 177.238 177.584 0.126 0.000 1.079 63 A CA -0.549 51.591 52.037 0.171 0.000 0.731 63 A CB 1.445 20.540 19.000 0.157 0.000 1.299 63 A HN 1.142 nan 8.150 nan 0.000 0.413 64 A N -0.056 122.872 122.820 0.180 0.000 2.271 64 A HA 0.590 4.910 4.320 -0.000 0.000 0.288 64 A C 0.401 177.977 177.584 -0.013 0.000 1.094 64 A CA -0.293 51.799 52.037 0.092 0.000 0.828 64 A CB 0.431 19.576 19.000 0.241 0.000 1.091 64 A HN 0.845 nan 8.150 nan 0.000 0.493 65 Q N -0.581 119.110 119.800 -0.183 0.000 2.319 65 Q HA 0.163 4.503 4.340 -0.000 0.000 0.209 65 Q C -0.230 175.699 176.000 -0.118 0.000 0.884 65 Q CA 0.188 55.896 55.803 -0.159 0.000 0.938 65 Q CB 0.364 28.965 28.738 -0.228 0.000 1.098 65 Q HN 0.733 nan 8.270 nan 0.000 0.517 66 N N -0.671 117.980 118.700 -0.082 0.000 3.261 66 N HA 0.634 5.374 4.740 -0.000 0.000 0.248 66 N C -2.165 173.470 175.510 0.208 0.000 1.498 66 N CA -0.017 53.061 53.050 0.048 0.000 0.884 66 N CB 1.404 39.922 38.487 0.051 0.000 1.428 66 N HN -0.015 nan 8.380 nan 0.000 0.517 67 A N -0.017 122.865 122.820 0.104 0.000 2.550 67 A HA 0.517 4.837 4.320 -0.000 0.000 0.295 67 A C -1.418 176.114 177.584 -0.087 0.000 1.001 67 A CA -0.533 51.510 52.037 0.011 0.000 0.660 67 A CB -0.141 18.810 19.000 -0.082 0.000 1.308 67 A HN 0.802 nan 8.150 nan 0.000 0.426 68 I N -1.133 119.348 120.570 -0.147 0.000 2.924 68 I HA 0.814 4.984 4.170 -0.000 0.000 0.316 68 I C 1.164 177.159 176.117 -0.202 0.000 1.014 68 I CA -0.422 60.751 61.300 -0.212 0.000 1.106 68 I CB 1.812 39.610 38.000 -0.336 0.000 1.311 68 I HN 0.856 nan 8.210 nan 0.000 0.502 69 A N 2.425 125.122 122.820 -0.205 0.000 1.897 69 A HA 0.128 4.447 4.320 -0.000 0.000 0.215 69 A C 1.043 178.566 177.584 -0.102 0.000 1.181 69 A CA 1.065 53.012 52.037 -0.150 0.000 0.620 69 A CB -0.206 18.718 19.000 -0.127 0.000 0.821 69 A HN 0.774 nan 8.150 nan 0.000 0.443 70 K N -0.246 120.095 120.400 -0.098 0.000 2.385 70 K HA 0.522 4.842 4.320 -0.000 0.000 0.248 70 K C -0.848 175.784 176.600 0.054 0.000 0.955 70 K CA -0.524 55.759 56.287 -0.006 0.000 0.816 70 K CB 2.078 34.600 32.500 0.036 0.000 1.250 70 K HN 0.153 nan 8.250 nan 0.000 0.434 71 S N 0.437 116.186 115.700 0.081 0.000 2.576 71 S HA 0.628 5.098 4.470 -0.000 0.000 0.276 71 S C 0.265 174.980 174.600 0.191 0.000 1.339 71 S CA 0.110 58.379 58.200 0.115 0.000 1.039 71 S CB 1.195 64.429 63.200 0.057 0.000 0.902 71 S HN 0.860 nan 8.310 nan 0.000 0.516 72 G N 0.219 109.134 108.800 0.191 0.000 2.455 72 G HA2 0.421 4.381 3.960 -0.000 0.000 0.223 72 G HA3 0.421 4.381 3.960 -0.000 0.000 0.223 72 G C -1.191 173.572 174.900 -0.229 0.000 1.226 72 G CA -0.293 44.806 45.100 -0.002 0.000 0.948 72 G HN 0.929 nan 8.290 nan 0.000 0.478 73 A N -0.016 122.428 122.820 -0.625 0.000 3.037 73 A HA 0.655 4.975 4.320 -0.000 0.000 0.272 73 A C -0.807 176.285 177.584 -0.820 0.000 1.723 73 A CA 0.086 51.775 52.037 -0.579 0.000 1.413 73 A CB -1.308 17.411 19.000 -0.468 0.000 1.112 73 A HN 0.880 nan 8.150 nan 0.000 0.606 74 F N 0.303 120.228 119.950 -0.042 0.000 2.708 74 F HA 0.181 4.707 4.527 -0.000 0.000 0.344 74 F C 0.557 176.323 175.800 -0.056 0.000 1.447 74 F CA -0.684 57.288 58.000 -0.046 0.000 1.140 74 F CB 0.423 39.392 39.000 -0.051 0.000 1.657 74 F HN 0.154 nan 8.300 nan 0.000 0.598 75 T N 0.998 115.582 114.554 0.050 0.000 2.866 75 T HA 0.350 4.700 4.350 -0.000 0.000 0.293 75 T C 1.212 175.920 174.700 0.014 0.000 1.005 75 T CA 1.613 63.719 62.100 0.011 0.000 1.162 75 T CB 0.500 69.361 68.868 -0.011 0.000 0.968 75 T HN 0.991 nan 8.240 nan 0.000 0.530 76 G N 2.921 111.711 108.800 -0.016 0.000 2.234 76 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.235 76 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.235 76 G C -0.016 174.846 174.900 -0.064 0.000 0.997 76 G CA -0.385 44.695 45.100 -0.033 0.000 0.623 76 G HN 0.622 nan 8.290 nan 0.000 0.514 77 E N -0.025 120.139 120.200 -0.059 0.000 2.222 77 E HA 0.641 4.991 4.350 -0.000 0.000 0.272 77 E C -0.256 176.204 176.600 -0.234 0.000 0.982 77 E CA -0.605 55.724 56.400 -0.118 0.000 0.842 77 E CB 2.374 32.040 29.700 -0.056 0.000 1.144 77 E HN 0.191 nan 8.360 nan 0.000 0.397 78 V N 1.706 121.376 119.914 -0.406 0.000 2.459 78 V HA 0.262 4.382 4.120 -0.000 0.000 0.295 78 V C 0.344 176.275 176.094 -0.271 0.000 1.029 78 V CA -0.575 61.429 62.300 -0.493 0.000 0.874 78 V CB 1.632 32.775 31.823 -1.133 0.000 0.985 78 V HN 0.764 nan 8.190 nan 0.000 0.438 79 S N 4.514 120.112 115.700 -0.170 0.000 2.713 79 S HA 0.578 5.048 4.470 -0.000 0.000 0.283 79 S C 0.888 175.449 174.600 -0.066 0.000 1.161 79 S CA -0.756 57.380 58.200 -0.107 0.000 0.999 79 S CB 1.275 64.444 63.200 -0.052 0.000 1.039 79 S HN 0.467 nan 8.310 nan 0.000 0.548 80 L N 0.538 121.714 121.223 -0.077 0.000 2.056 80 L HA 0.050 4.389 4.340 -0.000 0.000 0.207 80 L C -0.813 176.170 176.870 0.188 0.000 1.078 80 L CA 1.012 55.824 54.840 -0.046 0.000 0.749 80 L CB -1.583 40.358 42.059 -0.198 0.000 0.901 80 L HN 0.515 nan 8.230 nan 0.000 0.433 81 P HA -0.142 nan 4.420 nan 0.000 0.218 81 P C 1.786 179.162 177.300 0.127 0.000 1.149 81 P CA 1.388 64.567 63.100 0.132 0.000 0.817 81 P CB 0.063 31.810 31.700 0.078 0.000 0.785 82 I N -1.461 119.162 120.570 0.089 0.000 2.315 82 I HA -0.195 3.975 4.170 -0.000 0.000 0.248 82 I C 2.173 178.373 176.117 0.138 0.000 1.117 82 I CA 1.230 62.570 61.300 0.067 0.000 1.404 82 I CB -0.443 37.540 38.000 -0.028 0.000 1.071 82 I HN -0.094 nan 8.210 nan 0.000 0.419 83 L N 0.432 121.775 121.223 0.200 0.000 2.072 83 L HA -0.189 4.151 4.340 -0.000 0.000 0.205 83 L C 2.603 179.675 176.870 0.336 0.000 1.079 83 L CA 1.216 56.251 54.840 0.326 0.000 0.752 83 L CB -0.506 41.817 42.059 0.441 0.000 0.906 83 L HN 0.183 nan 8.230 nan 0.000 0.436 84 K N 0.566 121.152 120.400 0.309 0.000 2.026 84 K HA -0.271 4.049 4.320 -0.000 0.000 0.208 84 K C 1.762 178.413 176.600 0.086 0.000 1.048 84 K CA 2.159 58.493 56.287 0.078 0.000 0.929 84 K CB -0.120 32.425 32.500 0.074 0.000 0.713 84 K HN 0.198 nan 8.250 nan 0.000 0.439 85 D N -0.533 119.946 120.400 0.132 0.000 2.182 85 D HA -0.198 4.442 4.640 -0.000 0.000 0.201 85 D C 1.413 177.816 176.300 0.172 0.000 0.986 85 D CA 0.871 54.945 54.000 0.124 0.000 0.847 85 D CB -0.069 40.806 40.800 0.125 0.000 0.942 85 D HN 0.242 nan 8.370 nan 0.000 0.467 86 F N -0.175 119.804 119.950 0.048 0.000 2.811 86 F HA 0.238 4.765 4.527 -0.000 0.000 0.301 86 F C 1.795 177.624 175.800 0.048 0.000 1.151 86 F CA 0.890 58.922 58.000 0.053 0.000 1.412 86 F CB 0.262 39.308 39.000 0.077 0.000 1.113 86 F HN 0.118 nan 8.300 nan 0.000 0.579 87 G N 0.568 109.407 108.800 0.065 0.000 2.136 87 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.242 87 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.242 87 G C -0.115 174.811 174.900 0.043 0.000 0.989 87 G CA 0.234 45.330 45.100 -0.008 0.000 0.682 87 G HN 0.191 nan 8.290 nan 0.000 0.522 88 V N 1.440 121.429 119.914 0.124 0.000 2.385 88 V HA 0.372 4.492 4.120 -0.000 0.000 0.269 88 V C 1.169 177.236 176.094 -0.044 0.000 1.043 88 V CA 0.181 62.580 62.300 0.165 0.000 0.906 88 V CB 1.520 33.542 31.823 0.331 0.000 0.995 88 V HN 0.424 nan 8.190 nan 0.000 0.467 89 N N 3.078 121.768 118.700 -0.017 0.000 2.227 89 N HA 0.071 4.811 4.740 -0.000 0.000 0.196 89 N C -0.404 175.120 175.510 0.024 0.000 1.142 89 N CA -0.097 52.802 53.050 -0.252 0.000 0.887 89 N CB 0.495 38.916 38.487 -0.109 0.000 1.022 89 N HN 0.603 nan 8.380 nan 0.000 0.500 90 W N 1.121 122.497 121.300 0.127 0.000 2.627 90 W HA 0.627 5.286 4.660 -0.000 0.000 0.339 90 W C -0.256 176.427 176.519 0.273 0.000 1.058 90 W CA -0.419 57.045 57.345 0.197 0.000 1.223 90 W CB 1.224 30.736 29.460 0.088 0.000 1.389 90 W HN -0.222 nan 8.180 nan 0.000 0.541 91 I N 1.945 122.746 120.570 0.386 0.000 2.752 91 I HA 0.436 4.605 4.170 -0.000 0.000 0.295 91 I C -1.416 174.780 176.117 0.132 0.000 1.219 91 I CA -0.974 60.451 61.300 0.208 0.000 1.030 91 I CB 1.622 39.646 38.000 0.040 0.000 1.259 91 I HN 0.021 nan 8.210 nan 0.000 0.423 92 V N 7.574 127.543 119.914 0.092 0.000 2.439 92 V HA 0.508 4.628 4.120 -0.000 0.000 0.282 92 V C -0.192 175.917 176.094 0.026 0.000 1.039 92 V CA -0.278 62.064 62.300 0.070 0.000 0.913 92 V CB 1.355 33.220 31.823 0.071 0.000 0.983 92 V HN 0.466 nan 8.190 nan 0.000 0.460 93 L N 3.142 124.373 121.223 0.013 0.000 2.422 93 L HA 0.727 5.067 4.340 -0.000 0.000 0.264 93 L C 0.861 177.724 176.870 -0.012 0.000 0.984 93 L CA -0.349 54.481 54.840 -0.017 0.000 0.819 93 L CB 2.132 44.152 42.059 -0.065 0.000 1.330 93 L HN 0.820 nan 8.230 nan 0.000 0.410 94 G N 0.313 109.104 108.800 -0.015 0.000 2.160 94 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.251 94 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.251 94 G C 0.283 175.155 174.900 -0.045 0.000 1.008 94 G CA 0.156 45.231 45.100 -0.042 0.000 0.724 94 G HN 0.794 nan 8.290 nan 0.000 0.514 95 H N 1.209 120.232 119.070 -0.078 0.000 2.972 95 H HA 0.208 4.763 4.556 -0.000 0.000 0.343 95 H C 2.129 177.349 175.328 -0.181 0.000 1.054 95 H CA 1.170 57.163 56.048 -0.090 0.000 1.412 95 H CB 0.884 30.621 29.762 -0.040 0.000 1.385 95 H HN 0.424 nan 8.280 nan 0.000 0.600 96 S N 3.080 118.464 115.700 -0.527 0.000 2.407 96 S HA -0.227 4.243 4.470 -0.000 0.000 0.235 96 S C 1.506 175.698 174.600 -0.680 0.000 1.036 96 S CA 1.751 59.597 58.200 -0.590 0.000 1.013 96 S CB -0.164 62.657 63.200 -0.632 0.000 0.820 96 S HN 0.777 nan 8.310 nan 0.000 0.476 97 E N 0.965 121.080 120.200 -0.142 0.000 2.152 97 E HA 0.019 4.369 4.350 -0.000 0.000 0.192 97 E C 2.500 178.862 176.600 -0.396 0.000 0.983 97 E CA 0.722 56.902 56.400 -0.366 0.000 0.818 97 E CB -0.078 29.705 29.700 0.138 0.000 0.758 97 E HN 0.545 nan 8.360 nan 0.000 0.467 98 R N 0.483 120.950 120.500 -0.054 0.000 2.115 98 R HA 0.030 4.370 4.340 -0.000 0.000 0.226 98 R C 2.235 178.458 176.300 -0.129 0.000 1.100 98 R CA 0.673 56.824 56.100 0.085 0.000 0.980 98 R CB -0.087 30.319 30.300 0.177 0.000 0.875 98 R HN 0.074 nan 8.270 nan 0.000 0.445 99 R N 0.527 120.866 120.500 -0.269 0.000 2.075 99 R HA -0.035 4.305 4.340 -0.000 0.000 0.232 99 R C 2.324 178.375 176.300 -0.414 0.000 1.126 99 R CA 1.472 57.390 56.100 -0.303 0.000 0.963 99 R CB -0.276 29.827 30.300 -0.329 0.000 0.858 99 R HN 0.164 nan 8.270 nan 0.000 0.435 100 A N 0.125 122.511 122.820 -0.723 0.000 1.872 100 A HA -0.116 4.204 4.320 -0.000 0.000 0.214 100 A C 1.522 178.800 177.584 -0.510 0.000 1.187 100 A CA 1.091 52.632 52.037 -0.827 0.000 0.614 100 A CB -0.349 17.679 19.000 -1.620 0.000 0.826 100 A HN 0.280 nan 8.150 nan 0.000 0.442 101 Y N -2.815 117.176 120.300 -0.516 0.000 2.479 101 Y HA 0.160 4.710 4.550 -0.000 0.000 0.283 101 Y C 0.849 176.387 175.900 -0.604 0.000 1.109 101 Y CA -0.081 57.600 58.100 -0.698 0.000 1.239 101 Y CB -0.257 37.423 38.460 -1.299 0.000 1.108 101 Y HN 0.396 nan 8.280 nan 0.000 0.548 102 Y N -0.840 119.510 120.300 0.084 0.000 2.706 102 Y HA 0.537 5.087 4.550 -0.000 0.000 0.255 102 Y C 1.494 177.396 175.900 0.003 0.000 1.163 102 Y CA -0.945 57.186 58.100 0.053 0.000 1.174 102 Y CB 0.506 39.001 38.460 0.059 0.000 1.200 102 Y HN 0.133 nan 8.280 nan 0.000 0.544 103 G N 0.663 109.494 108.800 0.052 0.000 2.176 103 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.252 103 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.252 103 G C -0.103 174.793 174.900 -0.006 0.000 1.024 103 G CA -0.167 44.943 45.100 0.017 0.000 0.755 103 G HN 0.455 nan 8.290 nan 0.000 0.507 104 E N 1.946 122.130 120.200 -0.025 0.000 1.893 104 E HA 0.312 4.661 4.350 -0.000 0.000 0.269 104 E C 1.273 177.829 176.600 -0.074 0.000 1.129 104 E CA 0.333 56.707 56.400 -0.043 0.000 0.904 104 E CB 0.311 29.990 29.700 -0.035 0.000 1.077 104 E HN 0.568 nan 8.360 nan 0.000 0.407 105 T N 0.158 114.676 114.554 -0.060 0.000 2.698 105 T HA 0.067 4.417 4.350 -0.000 0.000 0.295 105 T C 1.223 175.883 174.700 -0.066 0.000 1.007 105 T CA -0.673 61.389 62.100 -0.063 0.000 0.980 105 T CB 0.700 69.541 68.868 -0.045 0.000 1.036 105 T HN 0.144 nan 8.240 nan 0.000 0.526 106 N N 1.390 120.052 118.700 -0.064 0.000 2.104 106 N HA -0.121 4.619 4.740 -0.000 0.000 0.190 106 N C 1.863 177.340 175.510 -0.054 0.000 1.024 106 N CA 1.454 54.466 53.050 -0.064 0.000 0.853 106 N CB -0.318 38.134 38.487 -0.058 0.000 1.008 106 N HN 0.756 nan 8.380 nan 0.000 0.424 107 E N 0.699 120.873 120.200 -0.043 0.000 2.112 107 E HA -0.009 4.341 4.350 -0.000 0.000 0.190 107 E C 2.205 178.778 176.600 -0.046 0.000 0.979 107 E CA 0.261 56.638 56.400 -0.038 0.000 0.814 107 E CB -0.592 29.092 29.700 -0.026 0.000 0.762 107 E HN 0.384 nan 8.360 nan 0.000 0.460 108 I N 1.351 121.892 120.570 -0.049 0.000 2.127 108 I HA -0.265 3.905 4.170 -0.000 0.000 0.241 108 I C 2.468 178.546 176.117 -0.066 0.000 1.075 108 I CA 1.047 62.314 61.300 -0.055 0.000 1.334 108 I CB -0.288 37.682 38.000 -0.049 0.000 1.040 108 I HN -0.073 nan 8.210 nan 0.000 0.405 109 V N 1.068 120.942 119.914 -0.067 0.000 2.255 109 V HA -0.360 3.760 4.120 -0.000 0.000 0.247 109 V C 2.722 178.766 176.094 -0.082 0.000 1.051 109 V CA 2.156 64.411 62.300 -0.075 0.000 1.018 109 V CB -1.196 30.580 31.823 -0.078 0.000 0.641 109 V HN 0.538 nan 8.190 nan 0.000 0.445 110 A N -0.173 122.603 122.820 -0.074 0.000 1.917 110 A HA -0.291 4.029 4.320 -0.000 0.000 0.219 110 A C 1.993 179.530 177.584 -0.080 0.000 1.182 110 A CA 2.264 54.257 52.037 -0.074 0.000 0.633 110 A CB -0.671 18.299 19.000 -0.049 0.000 0.819 110 A HN 0.571 nan 8.150 nan 0.000 0.448 111 D N -0.469 119.888 120.400 -0.072 0.000 2.117 111 D HA -0.084 4.556 4.640 -0.000 0.000 0.198 111 D C 1.983 178.226 176.300 -0.095 0.000 0.982 111 D CA 1.240 55.196 54.000 -0.074 0.000 0.828 111 D CB -0.260 40.501 40.800 -0.066 0.000 0.967 111 D HN 0.478 nan 8.370 nan 0.000 0.464 112 K N 0.435 120.772 120.400 -0.105 0.000 2.009 112 K HA -0.099 4.220 4.320 -0.000 0.000 0.210 112 K C 2.206 178.719 176.600 -0.145 0.000 1.049 112 K CA 0.774 56.985 56.287 -0.128 0.000 0.929 112 K CB -0.285 32.144 32.500 -0.118 0.000 0.714 112 K HN -0.021 nan 8.250 nan 0.000 0.440 113 V N 1.482 121.314 119.914 -0.137 0.000 2.252 113 V HA -0.318 3.802 4.120 -0.000 0.000 0.249 113 V C 2.406 178.405 176.094 -0.158 0.000 1.056 113 V CA 2.192 64.398 62.300 -0.157 0.000 1.022 113 V CB -0.807 30.917 31.823 -0.165 0.000 0.641 113 V HN 0.416 nan 8.190 nan 0.000 0.445 114 A N -0.198 122.540 122.820 -0.136 0.000 1.908 114 A HA -0.153 4.167 4.320 -0.000 0.000 0.218 114 A C 2.411 179.938 177.584 -0.095 0.000 1.181 114 A CA 2.298 54.266 52.037 -0.115 0.000 0.627 114 A CB -0.831 18.118 19.000 -0.086 0.000 0.818 114 A HN 0.615 nan 8.150 nan 0.000 0.445 115 A N -0.298 122.462 122.820 -0.099 0.000 1.933 115 A HA 0.188 4.508 4.320 -0.000 0.000 0.218 115 A C 2.490 180.016 177.584 -0.097 0.000 1.175 115 A CA 2.019 54.003 52.037 -0.089 0.000 0.628 115 A CB -0.941 17.997 19.000 -0.103 0.000 0.814 115 A HN 1.041 nan 8.150 nan 0.000 0.444 116 A N -0.533 122.190 122.820 -0.162 0.000 1.898 116 A HA 0.030 4.350 4.320 -0.000 0.000 0.216 116 A C 2.214 179.796 177.584 -0.004 0.000 1.181 116 A CA 1.725 53.636 52.037 -0.211 0.000 0.620 116 A CB -0.880 17.906 19.000 -0.358 0.000 0.819 116 A HN 0.381 nan 8.150 nan 0.000 0.442 117 V N -0.040 119.839 119.914 -0.058 0.000 2.343 117 V HA -0.236 3.884 4.120 -0.000 0.000 0.247 117 V C 3.038 179.128 176.094 -0.006 0.000 1.051 117 V CA 1.860 64.132 62.300 -0.045 0.000 1.036 117 V CB -1.295 30.456 31.823 -0.119 0.000 0.654 117 V HN 0.597 nan 8.190 nan 0.000 0.451 118 A N -0.668 122.145 122.820 -0.013 0.000 1.978 118 A HA -0.224 4.096 4.320 -0.000 0.000 0.220 118 A C 2.447 180.055 177.584 0.040 0.000 1.170 118 A CA 2.149 54.188 52.037 0.004 0.000 0.636 118 A CB -0.569 18.426 19.000 -0.007 0.000 0.810 118 A HN 0.497 nan 8.150 nan 0.000 0.448 119 S N -2.025 113.731 115.700 0.094 0.000 2.593 119 S HA 0.333 4.803 4.470 -0.000 0.000 0.217 119 S C 1.259 175.960 174.600 0.169 0.000 0.966 119 S CA 1.272 59.574 58.200 0.169 0.000 0.914 119 S CB -0.300 63.064 63.200 0.274 0.000 0.776 119 S HN 1.796 nan 8.310 nan 0.000 0.523 120 G N 0.131 109.003 108.800 0.120 0.000 2.163 120 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.213 120 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.213 120 G C -0.072 174.795 174.900 -0.056 0.000 0.991 120 G CA -0.202 44.898 45.100 0.001 0.000 0.653 120 G HN 0.410 nan 8.290 nan 0.000 0.518 121 F N 0.994 120.876 119.950 -0.115 0.000 2.410 121 F HA 0.679 5.206 4.527 -0.000 0.000 0.334 121 F C 1.243 176.857 175.800 -0.309 0.000 1.134 121 F CA -0.499 57.398 58.000 -0.171 0.000 1.227 121 F CB 0.627 39.553 39.000 -0.122 0.000 1.194 121 F HN -0.087 nan 8.300 nan 0.000 0.571 122 M N 2.639 122.004 119.600 -0.392 0.000 2.180 122 M HA 0.303 4.783 4.480 -0.000 0.000 0.358 122 M C -0.845 175.160 176.300 -0.493 0.000 1.233 122 M CA -0.368 54.471 55.300 -0.768 0.000 1.114 122 M CB 0.980 32.387 32.600 -1.987 0.000 1.594 122 M HN 0.155 nan 8.290 nan 0.000 0.467 123 V N 5.582 125.302 119.914 -0.325 0.000 2.444 123 V HA 0.453 4.573 4.120 -0.000 0.000 0.294 123 V C -0.012 176.038 176.094 -0.074 0.000 1.022 123 V CA -0.637 61.577 62.300 -0.142 0.000 0.850 123 V CB 1.947 33.683 31.823 -0.145 0.000 0.992 123 V HN 0.678 nan 8.190 nan 0.000 0.426 124 I N 4.637 125.231 120.570 0.041 0.000 2.287 124 I HA 0.499 4.669 4.170 -0.000 0.000 0.290 124 I C 0.713 176.848 176.117 0.029 0.000 1.069 124 I CA -0.062 61.287 61.300 0.081 0.000 1.237 124 I CB 1.025 39.128 38.000 0.171 0.000 1.418 124 I HN 0.685 nan 8.210 nan 0.000 0.481 125 A N 6.374 129.188 122.820 -0.010 0.000 2.276 125 A HA 0.511 4.831 4.320 -0.000 0.000 0.300 125 A C -0.253 177.317 177.584 -0.022 0.000 1.235 125 A CA -0.366 51.648 52.037 -0.039 0.000 0.867 125 A CB 0.227 19.176 19.000 -0.085 0.000 1.137 125 A HN 0.766 nan 8.150 nan 0.000 0.527 126 C N 3.365 122.642 119.300 -0.039 0.000 2.365 126 C HA 0.767 5.227 4.460 -0.000 0.000 0.351 126 C C 0.415 175.353 174.990 -0.088 0.000 1.240 126 C CA -0.456 58.521 59.018 -0.068 0.000 2.062 126 C CB -0.577 27.093 27.740 -0.117 0.000 2.387 126 C HN 0.782 nan 8.230 nan 0.000 0.537 127 I N 0.265 120.791 120.570 -0.075 0.000 3.074 127 I HA 1.023 5.193 4.170 -0.000 0.000 0.310 127 I C -0.244 175.844 176.117 -0.049 0.000 1.153 127 I CA -0.505 60.759 61.300 -0.060 0.000 0.993 127 I CB 2.308 40.293 38.000 -0.026 0.000 1.237 127 I HN 0.857 nan 8.210 nan 0.000 0.443 128 G N 2.304 111.086 108.800 -0.029 0.000 2.368 128 G HA2 0.369 4.329 3.960 -0.000 0.000 0.303 128 G HA3 0.369 4.329 3.960 -0.000 0.000 0.303 128 G C -1.956 172.928 174.900 -0.026 0.000 1.590 128 G CA -0.597 44.471 45.100 -0.054 0.000 0.938 128 G HN 1.024 nan 8.290 nan 0.000 0.675 129 E N -0.083 120.140 120.200 0.038 0.000 2.235 129 E HA 0.761 5.111 4.350 -0.000 0.000 0.265 129 E C 0.380 177.026 176.600 0.077 0.000 0.940 129 E CA -0.250 56.182 56.400 0.052 0.000 0.819 129 E CB 1.427 31.178 29.700 0.086 0.000 1.206 129 E HN 0.921 nan 8.360 nan 0.000 0.409 130 T N -1.011 113.602 114.554 0.098 0.000 2.824 130 T HA 0.208 4.558 4.350 -0.000 0.000 0.277 130 T C 1.261 176.022 174.700 0.101 0.000 0.975 130 T CA -0.455 61.741 62.100 0.160 0.000 0.966 130 T CB 0.637 69.627 68.868 0.204 0.000 1.054 130 T HN 0.432 nan 8.240 nan 0.000 0.533 131 L N 0.554 121.824 121.223 0.077 0.000 2.131 131 L HA -0.011 4.329 4.340 -0.000 0.000 0.210 131 L C 2.482 179.379 176.870 0.045 0.000 1.092 131 L CA 1.794 56.660 54.840 0.044 0.000 0.759 131 L CB -1.086 40.977 42.059 0.007 0.000 0.903 131 L HN 0.731 nan 8.230 nan 0.000 0.435 132 Q N -0.305 119.526 119.800 0.052 0.000 2.187 132 Q HA -0.094 4.246 4.340 -0.000 0.000 0.199 132 Q C 2.097 178.122 176.000 0.042 0.000 0.957 132 Q CA 1.493 57.321 55.803 0.043 0.000 0.857 132 Q CB -0.135 28.630 28.738 0.044 0.000 0.929 132 Q HN 0.603 nan 8.270 nan 0.000 0.453 133 E N 0.341 120.570 120.200 0.049 0.000 2.072 133 E HA -0.175 4.175 4.350 -0.000 0.000 0.191 133 E C 1.959 178.586 176.600 0.045 0.000 0.985 133 E CA 0.835 57.261 56.400 0.042 0.000 0.801 133 E CB -0.082 29.643 29.700 0.042 0.000 0.750 133 E HN 0.207 nan 8.360 nan 0.000 0.452 134 R N 1.029 121.563 120.500 0.057 0.000 2.083 134 R HA -0.176 4.164 4.340 -0.000 0.000 0.237 134 R C 1.758 178.085 176.300 0.045 0.000 1.137 134 R CA 1.414 57.550 56.100 0.060 0.000 0.951 134 R CB 0.085 30.429 30.300 0.074 0.000 0.851 134 R HN -0.000 nan 8.270 nan 0.000 0.434 135 E N 0.119 120.343 120.200 0.039 0.000 2.427 135 E HA -0.045 4.305 4.350 -0.000 0.000 0.196 135 E C 1.234 177.849 176.600 0.026 0.000 1.028 135 E CA 1.037 57.456 56.400 0.031 0.000 0.864 135 E CB 0.445 30.161 29.700 0.027 0.000 0.813 135 E HN 0.458 nan 8.360 nan 0.000 0.514 136 S N -1.247 114.469 115.700 0.027 0.000 2.572 136 S HA 0.322 4.792 4.470 -0.000 0.000 0.228 136 S C 1.290 175.903 174.600 0.021 0.000 0.963 136 S CA 0.194 58.407 58.200 0.022 0.000 0.939 136 S CB 0.333 63.546 63.200 0.021 0.000 0.804 136 S HN 0.166 nan 8.310 nan 0.000 0.480 137 G N 1.942 110.756 108.800 0.025 0.000 2.221 137 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.265 137 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.265 137 G C 0.375 175.288 174.900 0.021 0.000 1.041 137 G CA 0.143 45.256 45.100 0.023 0.000 0.807 137 G HN 0.570 nan 8.290 nan 0.000 0.502 138 R N -0.758 119.756 120.500 0.025 0.000 2.613 138 R HA 0.212 4.552 4.340 -0.000 0.000 0.361 138 R C 2.011 178.325 176.300 0.023 0.000 1.072 138 R CA 0.434 56.545 56.100 0.020 0.000 1.089 138 R CB 0.147 30.457 30.300 0.017 0.000 1.343 138 R HN 0.301 nan 8.270 nan 0.000 0.571 139 T N 1.057 115.631 114.554 0.034 0.000 2.652 139 T HA -0.206 4.143 4.350 -0.000 0.000 0.267 139 T C 2.039 176.749 174.700 0.017 0.000 1.039 139 T CA 1.886 64.014 62.100 0.046 0.000 1.153 139 T CB -0.080 68.826 68.868 0.064 0.000 0.863 139 T HN 0.390 nan 8.240 nan 0.000 0.428 140 A N 0.929 123.750 122.820 0.002 0.000 1.858 140 A HA -0.066 4.254 4.320 -0.000 0.000 0.216 140 A C 2.624 180.189 177.584 -0.032 0.000 1.190 140 A CA 1.611 53.637 52.037 -0.018 0.000 0.617 140 A CB -1.121 17.877 19.000 -0.003 0.000 0.827 140 A HN 0.343 nan 8.150 nan 0.000 0.443 141 V N -0.414 119.491 119.914 -0.015 0.000 2.295 141 V HA -0.235 3.885 4.120 -0.000 0.000 0.246 141 V C 2.576 178.646 176.094 -0.040 0.000 1.049 141 V CA 2.003 64.291 62.300 -0.020 0.000 1.024 141 V CB -0.841 30.980 31.823 -0.005 0.000 0.648 141 V HN 0.371 nan 8.190 nan 0.000 0.447 142 V N 0.424 120.321 119.914 -0.028 0.000 2.237 142 V HA -0.209 3.911 4.120 -0.000 0.000 0.245 142 V C 2.609 178.666 176.094 -0.062 0.000 1.046 142 V CA 2.270 64.550 62.300 -0.035 0.000 1.007 142 V CB -0.542 31.275 31.823 -0.010 0.000 0.638 142 V HN 0.538 nan 8.190 nan 0.000 0.445 143 V N -0.920 118.963 119.914 -0.051 0.000 2.427 143 V HA -0.173 3.947 4.120 -0.000 0.000 0.248 143 V C 2.110 178.080 176.094 -0.207 0.000 1.051 143 V CA 1.932 64.184 62.300 -0.079 0.000 1.048 143 V CB -0.601 31.223 31.823 0.002 0.000 0.666 143 V HN 0.474 nan 8.190 nan 0.000 0.456 144 L N 0.292 121.363 121.223 -0.254 0.000 2.156 144 L HA -0.072 4.268 4.340 -0.000 0.000 0.208 144 L C 2.773 179.370 176.870 -0.454 0.000 1.095 144 L CA 1.845 56.388 54.840 -0.495 0.000 0.770 144 L CB -1.007 40.818 42.059 -0.390 0.000 0.914 144 L HN 0.357 nan 8.230 nan 0.000 0.439 145 T N -0.739 113.680 114.554 -0.225 0.000 2.777 145 T HA -0.202 4.148 4.350 -0.000 0.000 0.266 145 T C 1.909 176.515 174.700 -0.156 0.000 1.040 145 T CA 1.245 63.259 62.100 -0.144 0.000 1.141 145 T CB -0.090 68.733 68.868 -0.075 0.000 0.868 145 T HN 0.380 nan 8.240 nan 0.000 0.444 146 Q N 0.142 119.844 119.800 -0.165 0.000 2.046 146 Q HA 0.060 4.400 4.340 -0.000 0.000 0.200 146 Q C 2.346 178.248 176.000 -0.164 0.000 0.975 146 Q CA 1.114 56.834 55.803 -0.138 0.000 0.836 146 Q CB -0.240 28.428 28.738 -0.117 0.000 0.896 146 Q HN 0.469 nan 8.270 nan 0.000 0.428 147 I N 0.301 120.709 120.570 -0.270 0.000 2.439 147 I HA -0.212 3.958 4.170 -0.000 0.000 0.251 147 I C 2.075 178.014 176.117 -0.295 0.000 1.139 147 I CA 0.695 61.822 61.300 -0.289 0.000 1.438 147 I CB -0.072 37.699 38.000 -0.382 0.000 1.085 147 I HN 0.154 nan 8.210 nan 0.000 0.427 148 A N 0.744 123.307 122.820 -0.430 0.000 1.902 148 A HA -0.196 4.124 4.320 -0.000 0.000 0.217 148 A C 2.468 180.104 177.584 0.085 0.000 1.181 148 A CA 1.752 53.772 52.037 -0.029 0.000 0.623 148 A CB -0.929 18.110 19.000 0.066 0.000 0.818 148 A HN 0.538 nan 8.150 nan 0.000 0.443 149 A N -0.115 122.703 122.820 -0.002 0.000 1.902 149 A HA -0.089 4.231 4.320 -0.000 0.000 0.217 149 A C 2.133 179.730 177.584 0.022 0.000 1.181 149 A CA 1.553 53.596 52.037 0.010 0.000 0.623 149 A CB -0.585 18.398 19.000 -0.027 0.000 0.818 149 A HN 0.500 nan 8.150 nan 0.000 0.443 150 I N -0.255 120.319 120.570 0.008 0.000 2.142 150 I HA -0.278 3.892 4.170 -0.000 0.000 0.240 150 I C 2.973 179.130 176.117 0.067 0.000 1.078 150 I CA 1.113 62.407 61.300 -0.009 0.000 1.343 150 I CB -0.363 37.605 38.000 -0.053 0.000 1.046 150 I HN 0.344 nan 8.210 nan 0.000 0.405 151 A N 0.410 123.391 122.820 0.268 0.000 2.032 151 A HA -0.286 4.033 4.320 -0.000 0.000 0.221 151 A C 2.365 180.120 177.584 0.285 0.000 1.165 151 A CA 1.909 54.240 52.037 0.489 0.000 0.645 151 A CB -0.616 18.847 19.000 0.772 0.000 0.807 151 A HN 0.400 nan 8.150 nan 0.000 0.453 152 K N -0.098 120.415 120.400 0.188 0.000 2.211 152 K HA -0.082 4.238 4.320 -0.000 0.000 0.203 152 K C 0.927 177.574 176.600 0.079 0.000 1.050 152 K CA 1.211 57.575 56.287 0.127 0.000 0.945 152 K CB -0.061 32.495 32.500 0.094 0.000 0.732 152 K HN 0.417 nan 8.250 nan 0.000 0.451 153 K N 0.570 120.999 120.400 0.049 0.000 2.397 153 K HA 0.200 4.520 4.320 -0.000 0.000 0.202 153 K C 0.108 176.704 176.600 -0.006 0.000 1.022 153 K CA 0.031 56.324 56.287 0.009 0.000 1.141 153 K CB 0.519 33.007 32.500 -0.021 0.000 0.857 153 K HN 0.116 nan 8.250 nan 0.000 0.514 154 L N 0.620 121.859 121.223 0.028 0.000 2.279 154 L HA 0.444 4.784 4.340 -0.000 0.000 0.262 154 L C -0.082 176.848 176.870 0.100 0.000 1.019 154 L CA -1.215 53.630 54.840 0.009 0.000 0.823 154 L CB 1.352 43.343 42.059 -0.113 0.000 1.358 154 L HN -0.191 nan 8.230 nan 0.000 0.432 155 K N 0.591 121.047 120.400 0.093 0.000 2.208 155 K HA 0.257 4.577 4.320 -0.000 0.000 0.247 155 K C 0.306 177.057 176.600 0.252 0.000 0.953 155 K CA -0.688 55.680 56.287 0.136 0.000 0.837 155 K CB 2.231 34.776 32.500 0.075 0.000 1.131 155 K HN 0.439 nan 8.250 nan 0.000 0.431 156 K N 1.672 122.214 120.400 0.237 0.000 2.097 156 K HA -0.296 4.024 4.320 -0.000 0.000 0.214 156 K C 1.636 178.404 176.600 0.279 0.000 1.052 156 K CA 2.241 58.678 56.287 0.250 0.000 0.932 156 K CB -0.132 32.417 32.500 0.082 0.000 0.716 156 K HN 0.665 nan 8.250 nan 0.000 0.455 157 A N 1.448 124.365 122.820 0.161 0.000 1.948 157 A HA -0.215 4.105 4.320 -0.000 0.000 0.220 157 A C 1.610 179.260 177.584 0.111 0.000 1.177 157 A CA 2.111 54.215 52.037 0.112 0.000 0.636 157 A CB -0.524 18.514 19.000 0.064 0.000 0.815 157 A HN 0.494 nan 8.150 nan 0.000 0.449 158 D N -1.489 118.967 120.400 0.092 0.000 2.264 158 D HA -0.144 4.496 4.640 -0.000 0.000 0.208 158 D C 1.425 177.687 176.300 -0.064 0.000 0.966 158 D CA 0.745 54.726 54.000 -0.031 0.000 0.864 158 D CB -0.339 40.380 40.800 -0.134 0.000 0.933 158 D HN 0.761 nan 8.370 nan 0.000 0.499 159 W N 1.964 123.263 121.300 -0.001 0.000 2.421 159 W HA -0.055 4.605 4.660 -0.000 0.000 0.270 159 W C 2.568 179.083 176.519 -0.006 0.000 1.233 159 W CA 0.914 58.261 57.345 0.003 0.000 1.226 159 W CB -0.365 29.105 29.460 0.016 0.000 1.121 159 W HN -0.050 nan 8.180 nan 0.000 0.579 160 A N 0.130 123.047 122.820 0.162 0.000 1.978 160 A HA -0.181 4.139 4.320 -0.000 0.000 0.220 160 A C 1.848 179.439 177.584 0.012 0.000 1.170 160 A CA 1.415 53.502 52.037 0.083 0.000 0.636 160 A CB -0.340 18.694 19.000 0.058 0.000 0.810 160 A HN 0.038 nan 8.150 nan 0.000 0.448 161 K N -0.506 119.868 120.400 -0.043 0.000 2.410 161 K HA 0.318 4.638 4.320 -0.000 0.000 0.200 161 K C -0.450 176.044 176.600 -0.177 0.000 1.023 161 K CA 0.094 56.303 56.287 -0.129 0.000 1.149 161 K CB 0.347 32.769 32.500 -0.129 0.000 0.859 161 K HN 0.289 nan 8.250 nan 0.000 0.514 162 V N 1.111 120.953 119.914 -0.120 0.000 2.628 162 V HA 0.423 4.543 4.120 -0.000 0.000 0.306 162 V C -0.231 175.859 176.094 -0.007 0.000 1.045 162 V CA -0.958 61.259 62.300 -0.138 0.000 0.905 162 V CB 2.433 34.059 31.823 -0.329 0.000 0.997 162 V HN -0.231 nan 8.190 nan 0.000 0.436 163 V N 4.844 124.759 119.914 0.000 0.000 2.709 163 V HA 0.514 4.634 4.120 -0.000 0.000 0.308 163 V C -0.661 175.482 176.094 0.081 0.000 1.062 163 V CA -0.585 61.767 62.300 0.086 0.000 0.901 163 V CB 2.105 34.010 31.823 0.136 0.000 1.003 163 V HN 0.577 nan 8.190 nan 0.000 0.425 164 I N 3.451 124.087 120.570 0.110 0.000 2.353 164 I HA 0.656 4.826 4.170 -0.000 0.000 0.293 164 I C 0.465 176.623 176.117 0.070 0.000 0.992 164 I CA -0.283 61.067 61.300 0.084 0.000 1.268 164 I CB 1.617 39.679 38.000 0.104 0.000 1.387 164 I HN 0.750 nan 8.210 nan 0.000 0.478 165 A N 6.942 129.794 122.820 0.053 0.000 2.273 165 A HA 0.414 4.734 4.320 -0.000 0.000 0.315 165 A C -1.120 176.485 177.584 0.036 0.000 1.256 165 A CA -0.495 51.575 52.037 0.056 0.000 0.851 165 A CB 0.441 19.471 19.000 0.051 0.000 1.172 165 A HN 0.564 nan 8.150 nan 0.000 0.508 166 Y N 2.291 122.540 120.300 -0.084 0.000 2.383 166 Y HA 0.429 4.979 4.550 -0.000 0.000 0.344 166 Y C -0.120 175.728 175.900 -0.087 0.000 0.986 166 Y CA -0.426 57.620 58.100 -0.089 0.000 1.175 166 Y CB 0.745 39.128 38.460 -0.128 0.000 1.152 166 Y HN 0.684 nan 8.280 nan 0.000 0.511 167 E N 9.052 128.830 120.200 -0.704 0.000 2.073 167 E HA 0.294 4.644 4.350 -0.000 0.000 0.269 167 E C -2.580 173.535 176.600 -0.808 0.000 0.917 167 E CA -2.195 53.799 56.400 -0.678 0.000 0.757 167 E CB 0.974 30.427 29.700 -0.411 0.000 1.111 167 E HN 0.512 nan 8.360 nan 0.000 0.410 168 P HA -0.097 nan 4.420 nan 0.000 0.272 168 P C 0.088 177.332 177.300 -0.093 0.000 1.240 168 P CA -0.413 62.486 63.100 -0.335 0.000 0.791 168 P CB 0.453 32.136 31.700 -0.029 0.000 0.978 169 V N -1.195 118.730 119.914 0.018 0.000 5.529 169 V HA -0.223 3.897 4.120 -0.000 0.000 0.168 169 V C 0.157 176.273 176.094 0.036 0.000 0.728 169 V CA 0.191 62.518 62.300 0.045 0.000 0.548 169 V CB -2.108 29.740 31.823 0.043 0.000 0.171 169 V HN 0.502 nan 8.190 nan 0.000 0.394 179 T N -1.240 113.333 114.554 0.032 0.000 2.860 179 T HA 0.253 4.602 4.350 -0.000 0.000 0.299 179 T C -1.874 172.797 174.700 -0.049 0.000 1.045 179 T CA -1.199 60.898 62.100 -0.005 0.000 1.071 179 T CB 1.034 69.903 68.868 0.001 0.000 0.985 179 T HN 0.371 nan 8.240 nan 0.000 0.537 180 P HA -0.144 nan 4.420 nan 0.000 0.216 180 P C 1.711 178.950 177.300 -0.103 0.000 1.150 180 P CA 1.030 64.061 63.100 -0.115 0.000 0.843 180 P CB 0.054 31.706 31.700 -0.081 0.000 0.787 181 Q N 0.110 119.874 119.800 -0.059 0.000 2.084 181 Q HA -0.200 4.140 4.340 -0.000 0.000 0.202 181 Q C 2.259 178.242 176.000 -0.028 0.000 0.978 181 Q CA 1.796 57.572 55.803 -0.044 0.000 0.844 181 Q CB -0.884 27.839 28.738 -0.026 0.000 0.898 181 Q HN 0.257 nan 8.270 nan 0.000 0.426 182 Q N -0.672 119.125 119.800 -0.005 0.000 2.084 182 Q HA -0.138 4.202 4.340 -0.000 0.000 0.202 182 Q C 2.041 178.077 176.000 0.061 0.000 0.978 182 Q CA 1.531 57.356 55.803 0.037 0.000 0.844 182 Q CB -0.307 28.473 28.738 0.070 0.000 0.898 182 Q HN 0.527 nan 8.270 nan 0.000 0.426 183 A N 0.670 123.500 122.820 0.016 0.000 1.877 183 A HA -0.283 4.037 4.320 -0.000 0.000 0.216 183 A C 2.049 179.602 177.584 -0.052 0.000 1.186 183 A CA 1.731 53.777 52.037 0.015 0.000 0.620 183 A CB -0.650 18.125 19.000 -0.375 0.000 0.822 183 A HN 0.296 nan 8.150 nan 0.000 0.443 184 Q N 0.314 120.039 119.800 -0.125 0.000 2.077 184 Q HA -0.221 4.119 4.340 -0.000 0.000 0.206 184 Q C 1.781 177.768 176.000 -0.022 0.000 0.989 184 Q CA 2.511 58.253 55.803 -0.101 0.000 0.853 184 Q CB -0.537 28.141 28.738 -0.099 0.000 0.907 184 Q HN 0.750 nan 8.270 nan 0.000 0.418 185 E N -0.520 119.670 120.200 -0.016 0.000 2.085 185 E HA -0.204 4.146 4.350 -0.000 0.000 0.194 185 E C 1.858 178.438 176.600 -0.034 0.000 0.994 185 E CA 1.061 57.453 56.400 -0.014 0.000 0.801 185 E CB -0.268 29.429 29.700 -0.006 0.000 0.743 185 E HN 0.517 nan 8.360 nan 0.000 0.453 186 A N 0.963 123.747 122.820 -0.060 0.000 1.877 186 A HA -0.207 4.113 4.320 -0.000 0.000 0.216 186 A C 1.858 179.304 177.584 -0.230 0.000 1.186 186 A CA 1.387 53.266 52.037 -0.265 0.000 0.620 186 A CB -0.777 17.849 19.000 -0.624 0.000 0.822 186 A HN 0.317 nan 8.150 nan 0.000 0.443 187 H N -0.809 118.129 119.070 -0.220 0.000 2.387 187 H HA -0.070 4.486 4.556 -0.000 0.000 0.299 187 H C 2.530 177.811 175.328 -0.079 0.000 1.090 187 H CA 1.124 57.102 56.048 -0.116 0.000 1.332 187 H CB -0.006 29.731 29.762 -0.043 0.000 1.386 187 H HN 0.564 nan 8.280 nan 0.000 0.516 188 A N 1.116 123.966 122.820 0.050 0.000 1.898 188 A HA -0.119 4.201 4.320 -0.000 0.000 0.216 188 A C 2.428 180.012 177.584 0.001 0.000 1.181 188 A CA 0.958 53.004 52.037 0.015 0.000 0.620 188 A CB -0.653 18.347 19.000 0.000 0.000 0.819 188 A HN 0.298 nan 8.150 nan 0.000 0.442 189 L N 0.037 121.248 121.223 -0.021 0.000 2.017 189 L HA -0.143 4.197 4.340 -0.000 0.000 0.208 189 L C 2.237 179.115 176.870 0.013 0.000 1.073 189 L CA 1.853 56.686 54.840 -0.012 0.000 0.745 189 L CB -0.346 41.685 42.059 -0.047 0.000 0.894 189 L HN 0.440 nan 8.230 nan 0.000 0.432 190 I N -0.795 119.749 120.570 -0.042 0.000 2.179 190 I HA -0.307 3.863 4.170 -0.000 0.000 0.242 190 I C 2.755 178.914 176.117 0.070 0.000 1.088 190 I CA 1.574 62.864 61.300 -0.016 0.000 1.357 190 I CB -0.413 37.521 38.000 -0.110 0.000 1.051 190 I HN 0.251 nan 8.210 nan 0.000 0.409 191 R N 0.367 120.885 120.500 0.030 0.000 2.081 191 R HA -0.183 4.157 4.340 -0.000 0.000 0.235 191 R C 2.568 178.881 176.300 0.022 0.000 1.131 191 R CA 1.722 57.837 56.100 0.025 0.000 0.960 191 R CB -0.226 30.081 30.300 0.011 0.000 0.856 191 R HN 0.244 nan 8.270 nan 0.000 0.436 192 S N -0.394 115.325 115.700 0.033 0.000 2.370 192 S HA -0.210 4.260 4.470 -0.000 0.000 0.226 192 S C 1.559 176.175 174.600 0.028 0.000 1.033 192 S CA 1.444 59.654 58.200 0.017 0.000 1.011 192 S CB -0.373 62.841 63.200 0.023 0.000 0.852 192 S HN 0.610 nan 8.310 nan 0.000 0.457 193 W N 1.629 122.880 121.300 -0.082 0.000 2.355 193 W HA -0.122 4.538 4.660 -0.000 0.000 0.309 193 W C 2.032 178.472 176.519 -0.131 0.000 1.206 193 W CA 1.659 58.952 57.345 -0.086 0.000 1.284 193 W CB -0.637 28.783 29.460 -0.067 0.000 1.145 193 W HN 0.100 nan 8.180 nan 0.000 0.502 194 V N 0.107 120.096 119.914 0.124 0.000 2.287 194 V HA -0.361 3.759 4.120 -0.000 0.000 0.248 194 V C 2.470 178.368 176.094 -0.326 0.000 1.053 194 V CA 2.227 64.427 62.300 -0.166 0.000 1.027 194 V CB -1.557 30.178 31.823 -0.148 0.000 0.646 194 V HN 0.350 nan 8.190 nan 0.000 0.447 195 S N -0.751 114.824 115.700 -0.208 0.000 2.370 195 S HA -0.245 4.225 4.470 -0.000 0.000 0.226 195 S C 2.312 176.767 174.600 -0.242 0.000 1.033 195 S CA 2.246 60.329 58.200 -0.195 0.000 1.011 195 S CB -0.370 62.757 63.200 -0.122 0.000 0.852 195 S HN 0.604 nan 8.310 nan 0.000 0.457 196 S N 0.058 115.588 115.700 -0.284 0.000 2.371 196 S HA 0.050 4.520 4.470 -0.000 0.000 0.224 196 S C 1.844 176.199 174.600 -0.408 0.000 1.029 196 S CA 0.837 58.856 58.200 -0.302 0.000 0.978 196 S CB -0.207 62.819 63.200 -0.290 0.000 0.833 196 S HN 0.509 nan 8.310 nan 0.000 0.466 197 K N -0.104 119.906 120.400 -0.650 0.000 2.313 197 K HA 0.237 4.557 4.320 -0.000 0.000 0.197 197 K C 1.641 177.894 176.600 -0.580 0.000 1.061 197 K CA 0.242 56.064 56.287 -0.776 0.000 0.980 197 K CB 0.067 31.602 32.500 -1.608 0.000 0.888 197 K HN 0.365 nan 8.250 nan 0.000 0.502 198 I N 0.020 120.243 120.570 -0.579 0.000 2.726 198 I HA 0.163 4.333 4.170 -0.000 0.000 0.243 198 I C 1.098 177.014 176.117 -0.335 0.000 1.082 198 I CA 0.725 61.737 61.300 -0.480 0.000 1.447 198 I CB -0.636 36.882 38.000 -0.803 0.000 1.250 198 I HN 0.073 nan 8.210 nan 0.000 0.453 199 G N -0.806 107.803 108.800 -0.319 0.000 2.404 199 G HA2 0.457 4.417 3.960 -0.000 0.000 0.298 199 G HA3 0.457 4.417 3.960 -0.000 0.000 0.298 199 G C 0.046 174.837 174.900 -0.183 0.000 1.577 199 G CA 0.012 44.986 45.100 -0.210 0.000 0.847 199 G HN 0.223 nan 8.290 nan 0.000 0.598 200 A N 0.265 123.006 122.820 -0.131 0.000 1.929 200 A HA 0.126 4.446 4.320 -0.000 0.000 0.216 200 A C 2.047 179.584 177.584 -0.079 0.000 1.176 200 A CA 2.409 54.385 52.037 -0.101 0.000 0.628 200 A CB -0.515 18.438 19.000 -0.079 0.000 0.816 200 A HN 0.864 nan 8.150 nan 0.000 0.444 201 D N 0.448 120.805 120.400 -0.071 0.000 2.092 201 D HA -0.161 4.479 4.640 -0.000 0.000 0.193 201 D C 1.670 177.943 176.300 -0.044 0.000 0.994 201 D CA 1.762 55.734 54.000 -0.047 0.000 0.828 201 D CB -1.162 39.616 40.800 -0.036 0.000 0.963 201 D HN 0.206 nan 8.370 nan 0.000 0.450 202 V N 1.106 120.975 119.914 -0.076 0.000 2.343 202 V HA -0.183 3.937 4.120 -0.000 0.000 0.247 202 V C 2.771 178.816 176.094 -0.081 0.000 1.051 202 V CA 1.840 64.093 62.300 -0.079 0.000 1.036 202 V CB -1.063 30.645 31.823 -0.193 0.000 0.654 202 V HN 0.415 nan 8.190 nan 0.000 0.451 203 A N 0.601 123.349 122.820 -0.120 0.000 1.940 203 A HA -0.131 4.189 4.320 -0.000 0.000 0.219 203 A C 2.397 179.962 177.584 -0.033 0.000 1.176 203 A CA 2.053 54.036 52.037 -0.089 0.000 0.631 203 A CB -1.160 17.780 19.000 -0.100 0.000 0.814 203 A HN 0.542 nan 8.150 nan 0.000 0.446 204 G N -1.072 107.711 108.800 -0.028 0.000 2.421 204 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.217 204 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.217 204 G C 1.328 176.236 174.900 0.013 0.000 1.143 204 G CA 0.843 45.937 45.100 -0.009 0.000 0.784 204 G HN 0.457 nan 8.290 nan 0.000 0.541 205 E N -0.485 119.729 120.200 0.023 0.000 2.447 205 E HA 0.116 4.466 4.350 -0.000 0.000 0.195 205 E C 0.705 177.349 176.600 0.073 0.000 1.028 205 E CA -0.444 55.984 56.400 0.047 0.000 0.876 205 E CB 0.074 29.804 29.700 0.049 0.000 0.885 205 E HN 0.344 nan 8.360 nan 0.000 0.500 206 L N 2.013 123.282 121.223 0.077 0.000 2.455 206 L HA 0.080 4.420 4.340 -0.000 0.000 0.272 206 L C -0.230 176.704 176.870 0.107 0.000 1.174 206 L CA 0.046 54.957 54.840 0.118 0.000 0.869 206 L CB 0.455 42.592 42.059 0.130 0.000 1.130 206 L HN -0.269 nan 8.230 nan 0.000 0.474 207 R N 5.904 126.479 120.500 0.126 0.000 2.234 207 R HA 0.514 4.854 4.340 -0.000 0.000 0.324 207 R C -0.867 175.506 176.300 0.121 0.000 1.054 207 R CA 0.060 56.233 56.100 0.123 0.000 0.912 207 R CB 0.485 30.869 30.300 0.139 0.000 1.030 207 R HN 0.596 nan 8.270 nan 0.000 0.455 208 I N 4.954 125.591 120.570 0.112 0.000 2.354 208 I HA 0.270 4.440 4.170 -0.000 0.000 0.286 208 I C -0.377 175.851 176.117 0.185 0.000 1.007 208 I CA -0.563 60.781 61.300 0.074 0.000 1.167 208 I CB 0.948 38.922 38.000 -0.043 0.000 1.320 208 I HN 0.303 nan 8.210 nan 0.000 0.458 209 L N 5.819 127.148 121.223 0.178 0.000 2.307 209 L HA 0.353 4.693 4.340 -0.000 0.000 0.282 209 L C -0.499 176.614 176.870 0.405 0.000 1.051 209 L CA -0.839 54.141 54.840 0.233 0.000 0.804 209 L CB 0.982 43.144 42.059 0.171 0.000 1.197 209 L HN 0.468 nan 8.230 nan 0.000 0.431 210 Y N 1.293 121.787 120.300 0.324 0.000 2.359 210 Y HA 0.372 4.922 4.550 -0.000 0.000 0.334 210 Y C 0.817 176.945 175.900 0.379 0.000 1.058 210 Y CA -0.467 57.901 58.100 0.446 0.000 1.244 210 Y CB 1.392 40.067 38.460 0.357 0.000 1.187 210 Y HN 0.590 nan 8.280 nan 0.000 0.510 211 G N 4.137 112.717 108.800 -0.367 0.000 3.863 211 G HA2 0.334 4.294 3.960 -0.000 0.000 0.290 211 G HA3 0.334 4.294 3.960 -0.000 0.000 0.290 211 G C 0.373 174.979 174.900 -0.490 0.000 1.018 211 G CA 0.112 45.041 45.100 -0.285 0.000 0.824 211 G HN 1.020 nan 8.290 nan 0.000 0.507 212 G N 0.008 108.182 108.800 -1.044 0.000 2.510 212 G HA2 0.374 4.333 3.960 -0.000 0.000 0.280 212 G HA3 0.374 4.333 3.960 -0.000 0.000 0.280 212 G C 0.243 175.053 174.900 -0.151 0.000 1.386 212 G CA -0.177 44.593 45.100 -0.551 0.000 1.047 212 G HN 0.251 nan 8.290 nan 0.000 0.527 213 S N -0.874 114.852 115.700 0.043 0.000 2.571 213 S HA 0.211 4.681 4.470 -0.000 0.000 0.297 213 S C -0.115 174.588 174.600 0.172 0.000 1.234 213 S CA -0.272 57.986 58.200 0.098 0.000 1.120 213 S CB -0.452 62.800 63.200 0.086 0.000 0.923 213 S HN 1.136 nan 8.310 nan 0.000 0.504 214 V N 6.211 126.196 119.914 0.117 0.000 2.540 214 V HA 0.789 4.909 4.120 -0.000 0.000 0.302 214 V C -0.652 175.433 176.094 -0.015 0.000 1.035 214 V CA -0.658 61.672 62.300 0.050 0.000 0.873 214 V CB 1.712 33.518 31.823 -0.029 0.000 0.992 214 V HN 1.041 nan 8.190 nan 0.000 0.428 215 N N 4.200 122.871 118.700 -0.048 0.000 2.966 215 N HA 0.655 5.395 4.740 -0.000 0.000 0.314 215 N C 0.918 176.385 175.510 -0.072 0.000 1.397 215 N CA -0.229 52.804 53.050 -0.028 0.000 0.776 215 N CB 1.277 39.768 38.487 0.007 0.000 1.576 215 N HN 0.547 nan 8.380 nan 0.000 0.592 216 G N -0.530 108.250 108.800 -0.033 0.000 2.432 216 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.219 216 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.219 216 G C 1.155 176.030 174.900 -0.042 0.000 1.135 216 G CA 0.823 45.897 45.100 -0.043 0.000 0.767 216 G HN 0.500 nan 8.290 nan 0.000 0.550 217 K N 1.290 121.674 120.400 -0.025 0.000 1.973 217 K HA -0.081 4.239 4.320 -0.000 0.000 0.210 217 K C 2.360 178.947 176.600 -0.023 0.000 1.045 217 K CA 1.523 57.800 56.287 -0.016 0.000 0.937 217 K CB -0.232 32.265 32.500 -0.005 0.000 0.721 217 K HN 0.427 nan 8.250 nan 0.000 0.438 218 N N 0.595 119.278 118.700 -0.027 0.000 2.494 218 N HA -0.015 4.725 4.740 -0.000 0.000 0.182 218 N C 1.396 176.890 175.510 -0.026 0.000 1.076 218 N CA 1.095 54.134 53.050 -0.019 0.000 0.908 218 N CB -0.200 38.286 38.487 -0.002 0.000 0.967 218 N HN 0.135 nan 8.380 nan 0.000 0.449 219 A N 1.356 124.116 122.820 -0.099 0.000 1.892 219 A HA -0.181 4.139 4.320 -0.000 0.000 0.218 219 A C 2.355 180.017 177.584 0.130 0.000 1.188 219 A CA 1.754 53.685 52.037 -0.177 0.000 0.631 219 A CB -0.634 18.145 19.000 -0.369 0.000 0.822 219 A HN 0.296 nan 8.150 nan 0.000 0.447 220 R N 0.103 120.650 120.500 0.078 0.000 2.073 220 R HA -0.103 4.236 4.340 -0.000 0.000 0.234 220 R C 2.464 178.848 176.300 0.140 0.000 1.134 220 R CA 2.603 58.776 56.100 0.122 0.000 0.952 220 R CB -1.482 28.850 30.300 0.052 0.000 0.850 220 R HN 0.631 nan 8.270 nan 0.000 0.433 221 T N -1.482 113.118 114.554 0.077 0.000 2.915 221 T HA -0.034 4.316 4.350 -0.000 0.000 0.269 221 T C 2.049 176.772 174.700 0.039 0.000 1.071 221 T CA 1.134 63.261 62.100 0.044 0.000 1.132 221 T CB -0.268 68.607 68.868 0.012 0.000 0.878 221 T HN 0.204 nan 8.240 nan 0.000 0.479 222 L N -0.976 120.300 121.223 0.088 0.000 2.056 222 L HA 0.065 4.405 4.340 -0.000 0.000 0.207 222 L C 2.576 179.500 176.870 0.091 0.000 1.078 222 L CA 1.411 56.291 54.840 0.066 0.000 0.749 222 L CB -0.586 41.572 42.059 0.164 0.000 0.901 222 L HN 0.222 nan 8.230 nan 0.000 0.433 223 Y N 0.601 120.997 120.300 0.159 0.000 2.274 223 Y HA -0.246 4.304 4.550 -0.000 0.000 0.290 223 Y C 2.657 178.534 175.900 -0.038 0.000 1.145 223 Y CA 1.244 59.355 58.100 0.018 0.000 1.203 223 Y CB -0.036 38.484 38.460 0.100 0.000 0.984 223 Y HN 0.194 nan 8.280 nan 0.000 0.533 224 Q N 0.275 120.060 119.800 -0.024 0.000 2.297 224 Q HA -0.148 4.192 4.340 -0.000 0.000 0.208 224 Q C 0.417 176.314 176.000 -0.171 0.000 0.981 224 Q CA 0.847 56.600 55.803 -0.083 0.000 0.876 224 Q CB -0.401 28.327 28.738 -0.016 0.000 0.921 224 Q HN 0.511 nan 8.270 nan 0.000 0.446 225 Q N 0.621 120.297 119.800 -0.206 0.000 2.361 225 Q HA -0.031 4.309 4.340 -0.000 0.000 0.276 225 Q C 1.213 177.078 176.000 -0.226 0.000 1.022 225 Q CA 0.188 55.872 55.803 -0.200 0.000 0.898 225 Q CB 0.465 29.070 28.738 -0.222 0.000 1.246 225 Q HN 0.122 nan 8.270 nan 0.000 0.410 226 R N 2.147 122.556 120.500 -0.153 0.000 2.117 226 R HA -0.176 4.164 4.340 -0.000 0.000 0.243 226 R C 0.228 176.453 176.300 -0.125 0.000 1.143 226 R CA 2.064 58.089 56.100 -0.125 0.000 0.968 226 R CB 0.211 30.463 30.300 -0.079 0.000 0.863 226 R HN 0.541 nan 8.270 nan 0.000 0.444 227 D N -0.575 119.756 120.400 -0.116 0.000 2.501 227 D HA 0.138 4.778 4.640 -0.000 0.000 0.224 227 D C -0.842 175.467 176.300 0.015 0.000 1.202 227 D CA -0.030 53.951 54.000 -0.031 0.000 0.829 227 D CB 0.941 41.761 40.800 0.035 0.000 1.023 227 D HN -0.025 nan 8.370 nan 0.000 0.499 228 V N 1.517 121.317 119.914 -0.191 0.000 2.394 228 V HA 0.210 4.330 4.120 -0.000 0.000 0.282 228 V C 0.498 176.434 176.094 -0.263 0.000 1.031 228 V CA -0.419 61.739 62.300 -0.236 0.000 0.881 228 V CB 1.385 32.953 31.823 -0.425 0.000 0.982 228 V HN 0.011 nan 8.190 nan 0.000 0.451 229 N N 3.505 122.183 118.700 -0.037 0.000 2.282 229 N HA 0.536 5.276 4.740 -0.000 0.000 0.240 229 N C 0.471 176.071 175.510 0.150 0.000 1.182 229 N CA 0.339 53.432 53.050 0.072 0.000 0.874 229 N CB 1.157 39.699 38.487 0.092 0.000 1.126 229 N HN 0.955 nan 8.380 nan 0.000 0.516 230 G N 0.273 109.050 108.800 -0.038 0.000 2.265 230 G HA2 0.019 3.979 3.960 -0.000 0.000 0.246 230 G HA3 0.019 3.979 3.960 -0.000 0.000 0.246 230 G C -1.814 172.689 174.900 -0.661 0.000 1.299 230 G CA -1.010 43.889 45.100 -0.335 0.000 1.117 230 G HN 0.054 nan 8.290 nan 0.000 0.485 231 F N -0.866 119.205 119.950 0.202 0.000 2.619 231 F HA 0.704 5.231 4.527 -0.000 0.000 0.308 231 F C -0.368 175.530 175.800 0.164 0.000 1.097 231 F CA -0.749 57.376 58.000 0.208 0.000 0.953 231 F CB 2.171 41.287 39.000 0.193 0.000 1.287 231 F HN 0.507 nan 8.300 nan 0.000 0.446 232 L N 3.702 125.123 121.223 0.331 0.000 2.276 232 L HA 0.748 5.088 4.340 -0.000 0.000 0.286 232 L C -1.162 175.845 176.870 0.228 0.000 1.024 232 L CA -0.531 54.448 54.840 0.231 0.000 0.826 232 L CB 0.940 43.093 42.059 0.158 0.000 1.211 232 L HN 0.391 nan 8.230 nan 0.000 0.422 233 V N 5.637 125.695 119.914 0.241 0.000 2.435 233 V HA 0.687 4.807 4.120 -0.000 0.000 0.290 233 V C 0.871 177.062 176.094 0.161 0.000 1.030 233 V CA 0.043 62.477 62.300 0.223 0.000 0.881 233 V CB 0.892 32.919 31.823 0.340 0.000 0.983 233 V HN 0.865 nan 8.190 nan 0.000 0.445 234 G N 2.909 111.798 108.800 0.147 0.000 3.142 234 G HA2 0.315 4.275 3.960 -0.000 0.000 0.178 234 G HA3 0.315 4.275 3.960 -0.000 0.000 0.178 234 G C 1.380 176.359 174.900 0.132 0.000 1.941 234 G CA 0.490 45.671 45.100 0.136 0.000 0.902 234 G HN 0.921 nan 8.290 nan 0.000 0.517 235 G N 0.790 109.654 108.800 0.107 0.000 2.513 235 G HA2 -0.042 3.918 3.960 -0.000 0.000 0.219 235 G HA3 -0.042 3.918 3.960 -0.000 0.000 0.219 235 G C 1.997 176.959 174.900 0.103 0.000 1.160 235 G CA 2.035 47.188 45.100 0.088 0.000 0.767 235 G HN 0.894 nan 8.290 nan 0.000 0.571 236 A N 0.964 123.858 122.820 0.125 0.000 2.070 236 A HA 0.043 4.363 4.320 -0.000 0.000 0.220 236 A C 2.643 180.373 177.584 0.243 0.000 1.159 236 A CA 2.238 54.369 52.037 0.157 0.000 0.656 236 A CB -0.562 18.524 19.000 0.143 0.000 0.800 236 A HN 0.826 nan 8.150 nan 0.000 0.453 237 S N -0.826 115.009 115.700 0.226 0.000 2.474 237 S HA -0.011 4.458 4.470 -0.000 0.000 0.235 237 S C 1.381 176.146 174.600 0.276 0.000 0.997 237 S CA 0.917 59.193 58.200 0.127 0.000 0.949 237 S CB -0.257 62.887 63.200 -0.093 0.000 0.766 237 S HN 0.229 nan 8.310 nan 0.000 0.517 238 L N 0.741 122.050 121.223 0.144 0.000 2.554 238 L HA 0.424 4.764 4.340 -0.000 0.000 0.226 238 L C 0.687 177.544 176.870 -0.022 0.000 1.137 238 L CA 0.930 55.724 54.840 -0.076 0.000 0.863 238 L CB -1.096 40.872 42.059 -0.152 0.000 0.985 238 L HN 0.335 nan 8.230 nan 0.000 0.451 239 K N -0.737 119.731 120.400 0.114 0.000 2.238 239 K HA 0.318 4.638 4.320 -0.000 0.000 0.239 239 K C -1.513 175.213 176.600 0.211 0.000 0.987 239 K CA -1.761 54.593 56.287 0.111 0.000 0.857 239 K CB 1.230 33.790 32.500 0.100 0.000 1.154 239 K HN -0.348 nan 8.250 nan 0.000 0.439 240 P HA -0.251 nan 4.420 nan 0.000 0.217 240 P C 0.653 178.086 177.300 0.221 0.000 1.148 240 P CA 1.276 64.487 63.100 0.184 0.000 0.828 240 P CB 0.123 31.881 31.700 0.096 0.000 0.783 241 E N -1.221 119.085 120.200 0.178 0.000 2.409 241 E HA -0.193 4.157 4.350 -0.000 0.000 0.198 241 E C 1.632 178.333 176.600 0.168 0.000 1.024 241 E CA 0.283 56.766 56.400 0.137 0.000 0.861 241 E CB -1.104 28.649 29.700 0.089 0.000 0.788 241 E HN 0.150 nan 8.360 nan 0.000 0.521 242 F N 1.821 121.852 119.950 0.135 0.000 2.192 242 F HA -0.202 4.324 4.527 -0.000 0.000 0.301 242 F C 1.890 177.712 175.800 0.037 0.000 1.079 242 F CA 1.153 59.217 58.000 0.107 0.000 1.303 242 F CB -0.099 39.031 39.000 0.217 0.000 1.024 242 F HN -0.100 nan 8.300 nan 0.000 0.494 243 V N 0.175 120.131 119.914 0.070 0.000 2.407 243 V HA -0.284 3.836 4.120 -0.000 0.000 0.248 243 V C 2.036 178.066 176.094 -0.107 0.000 1.055 243 V CA 2.174 64.453 62.300 -0.036 0.000 1.049 243 V CB -0.643 31.256 31.823 0.126 0.000 0.662 243 V HN 0.275 nan 8.190 nan 0.000 0.455 244 D N -0.068 120.295 120.400 -0.061 0.000 2.178 244 D HA -0.063 4.577 4.640 -0.000 0.000 0.202 244 D C 2.074 178.294 176.300 -0.134 0.000 0.974 244 D CA 1.128 55.088 54.000 -0.067 0.000 0.841 244 D CB -0.020 40.763 40.800 -0.028 0.000 0.953 244 D HN 0.410 nan 8.370 nan 0.000 0.478 245 I N 0.797 121.234 120.570 -0.223 0.000 2.252 245 I HA -0.203 3.967 4.170 -0.000 0.000 0.245 245 I C 2.429 178.369 176.117 -0.295 0.000 1.102 245 I CA 0.604 61.723 61.300 -0.302 0.000 1.385 245 I CB -0.158 37.623 38.000 -0.365 0.000 1.064 245 I HN -0.082 nan 8.210 nan 0.000 0.414 246 I N 0.822 121.114 120.570 -0.462 0.000 2.118 246 I HA -0.328 3.842 4.170 -0.000 0.000 0.241 246 I C 2.452 178.496 176.117 -0.122 0.000 1.070 246 I CA 1.547 62.628 61.300 -0.365 0.000 1.327 246 I CB -0.341 37.386 38.000 -0.454 0.000 1.034 246 I HN 0.107 nan 8.210 nan 0.000 0.405 247 K N 0.871 121.222 120.400 -0.081 0.000 2.209 247 K HA -0.057 4.263 4.320 -0.000 0.000 0.204 247 K C 1.906 178.474 176.600 -0.054 0.000 1.048 247 K CA 1.209 57.505 56.287 0.015 0.000 0.940 247 K CB -0.384 32.112 32.500 -0.008 0.000 0.729 247 K HN 0.354 nan 8.250 nan 0.000 0.451 248 A N 0.162 122.934 122.820 -0.079 0.000 2.209 248 A HA -0.065 4.254 4.320 -0.000 0.000 0.212 248 A C 1.633 179.100 177.584 -0.195 0.000 1.158 248 A CA 1.499 53.499 52.037 -0.063 0.000 0.742 248 A CB -0.698 18.301 19.000 -0.001 0.000 0.790 248 A HN 0.395 nan 8.150 nan 0.000 0.472 249 T N -2.718 111.613 114.554 -0.371 0.000 3.188 249 T HA 0.209 4.559 4.350 -0.000 0.000 0.250 249 T C 0.684 174.879 174.700 -0.842 0.000 1.077 249 T CA -0.256 61.252 62.100 -0.987 0.000 0.967 249 T CB -0.195 68.315 68.868 -0.597 0.000 1.006 249 T HN 0.511 nan 8.240 nan 0.000 0.552 250 Q N 0.000 119.354 119.800 -0.743 0.000 2.315 250 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 250 Q CA 0.000 55.306 55.803 -0.829 0.000 1.022 250 Q CB 0.000 28.442 28.738 -0.494 0.000 1.108 250 Q HN 0.000 nan 8.270 nan 0.000 0.481