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 2osm_1_A DATA FIRST_RESID 3 DATA SEQUENCE HHWGYGKHNG PEHWHKDFPI AKGERQSPVD IDTHTAKYDP SLKPLSVSYD DATA SEQUENCE QATSLRILNN GHAFNVEFDD SQDKAVLKGG PLDGTYRLIQ FHFHWGSLDG DATA SEQUENCE QGSEHTVDKK KYAAELHLVH WNTKYGDFGK AVQQPDGLAV LGIFLKVGSA DATA SEQUENCE KPGLQKVVDV LDSIKTKGKS ADFTNFDPRG LLPESLDYWT YPGSLTTPPL DATA SEQUENCE LECVTWIVLK EPISVSSEQV LKFRKLNFNG EGEPEELMVD NWRPAQPLKN DATA SEQUENCE RQIKASFK 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 3 H HA 0.000 nan 4.556 nan 0.000 0.296 3 H C 0.000 175.434 175.328 0.176 0.000 0.993 3 H CA 0.000 56.093 56.048 0.076 0.000 1.023 3 H CB 0.000 29.787 29.762 0.041 0.000 1.292 4 H N 1.827 120.955 119.070 0.096 0.000 3.723 4 H HA -0.162 4.365 4.556 -0.048 0.000 0.259 4 H C -0.135 175.171 175.328 -0.037 0.000 0.647 4 H CA 1.138 57.200 56.048 0.022 0.000 0.756 4 H CB -1.351 28.350 29.762 -0.101 0.000 1.290 4 H HN 0.493 nan 8.280 nan 0.000 0.292 5 W N 4.258 125.302 121.300 -0.425 0.000 2.123 5 W HA 0.512 5.155 4.660 -0.028 0.000 0.351 5 W C 0.224 176.269 176.519 -0.790 0.000 1.292 5 W CA 0.080 57.145 57.345 -0.467 0.000 1.263 5 W CB -0.056 29.106 29.460 -0.495 0.000 1.165 5 W HN 0.967 nan 8.180 nan 0.000 0.590 6 G N 0.830 109.497 108.800 -0.221 0.000 2.604 6 G HA2 0.351 4.272 3.960 -0.064 0.000 0.242 6 G HA3 0.351 4.272 3.960 -0.064 0.000 0.242 6 G C -1.744 173.035 174.900 -0.202 0.000 1.208 6 G CA -0.708 44.146 45.100 -0.409 0.000 0.912 6 G HN 0.470 nan 8.290 nan 0.000 0.502 7 Y N 0.822 121.046 120.300 -0.127 0.000 2.675 7 Y HA 0.458 4.962 4.550 -0.076 0.000 0.248 7 Y C 1.556 177.364 175.900 -0.153 0.000 1.161 7 Y CA -0.087 57.964 58.100 -0.082 0.000 1.203 7 Y CB 1.120 39.529 38.460 -0.086 0.000 1.262 7 Y HN 0.672 nan 8.280 nan 0.000 0.544 8 G N 0.431 109.193 108.800 -0.063 0.000 2.563 8 G HA2 0.190 4.111 3.960 -0.064 0.000 0.283 8 G HA3 0.190 4.111 3.960 -0.064 0.000 0.283 8 G C 0.542 175.382 174.900 -0.101 0.000 1.309 8 G CA -0.535 44.527 45.100 -0.063 0.000 1.022 8 G HN 0.195 nan 8.290 nan 0.000 0.501 9 K N -0.622 119.669 120.400 -0.181 0.000 2.097 9 K HA -0.064 4.217 4.320 -0.064 0.000 0.206 9 K C 1.704 178.085 176.600 -0.365 0.000 1.049 9 K CA 1.621 57.721 56.287 -0.312 0.000 0.933 9 K CB -0.183 32.020 32.500 -0.494 0.000 0.717 9 K HN 0.532 nan 8.250 nan 0.000 0.442 10 H N 0.013 119.037 119.070 -0.077 0.000 2.592 10 H HA 0.169 4.685 4.556 -0.067 0.000 0.265 10 H C 0.182 175.214 175.328 -0.493 0.000 0.955 10 H CA 0.848 56.758 56.048 -0.230 0.000 1.175 10 H CB 0.241 29.920 29.762 -0.139 0.000 1.433 10 H HN 0.429 nan 8.280 nan 0.000 0.537 11 N N -0.031 118.549 118.700 -0.201 0.000 2.301 11 N HA 0.088 4.790 4.740 -0.064 0.000 0.247 11 N C 0.692 176.264 175.510 0.103 0.000 1.347 11 N CA -0.037 52.930 53.050 -0.137 0.000 0.844 11 N CB -0.072 38.254 38.487 -0.267 0.000 1.332 11 N HN 0.048 nan 8.380 nan 0.000 0.494 12 G N 1.089 109.922 108.800 0.056 0.000 2.563 12 G HA2 0.333 4.255 3.960 -0.064 0.000 0.283 12 G HA3 0.333 4.255 3.960 -0.064 0.000 0.283 12 G C -1.503 173.061 174.900 -0.559 0.000 1.309 12 G CA -1.318 43.715 45.100 -0.112 0.000 1.022 12 G HN -0.111 nan 8.290 nan 0.000 0.501 13 P HA -0.191 nan 4.420 nan 0.000 0.218 13 P C 1.782 178.579 177.300 -0.838 0.000 1.150 13 P CA 1.714 63.723 63.100 -1.819 0.000 0.841 13 P CB 0.176 31.217 31.700 -1.099 0.000 0.784 14 E N -1.732 118.203 120.200 -0.441 0.000 2.418 14 E HA -0.200 4.112 4.350 -0.064 0.000 0.197 14 E C 1.227 177.730 176.600 -0.161 0.000 1.026 14 E CA 1.236 57.481 56.400 -0.259 0.000 0.862 14 E CB -0.919 28.621 29.700 -0.267 0.000 0.799 14 E HN 0.475 nan 8.360 nan 0.000 0.518 15 H N -1.429 117.617 119.070 -0.038 0.000 2.654 15 H HA 0.055 4.574 4.556 -0.063 0.000 0.264 15 H C 1.054 176.479 175.328 0.162 0.000 0.954 15 H CA 0.095 56.190 56.048 0.079 0.000 1.199 15 H CB 0.040 29.877 29.762 0.125 0.000 1.446 15 H HN 0.198 nan 8.280 nan 0.000 0.516 16 W N 1.944 123.334 121.300 0.150 0.000 2.350 16 W HA -0.158 4.465 4.660 -0.062 0.000 0.289 16 W C 2.416 179.020 176.519 0.142 0.000 1.215 16 W CA 1.466 58.894 57.345 0.138 0.000 1.236 16 W CB -1.222 28.249 29.460 0.018 0.000 1.130 16 W HN 0.575 nan 8.180 nan 0.000 0.541 17 H N -0.936 118.317 119.070 0.306 0.000 2.489 17 H HA -0.026 4.492 4.556 -0.064 0.000 0.293 17 H C 1.806 177.215 175.328 0.135 0.000 1.066 17 H CA 1.813 57.975 56.048 0.190 0.000 1.305 17 H CB -0.621 29.201 29.762 0.100 0.000 1.386 17 H HN 0.034 nan 8.280 nan 0.000 0.551 18 K N -0.057 120.045 120.400 -0.497 0.000 2.155 18 K HA -0.083 4.199 4.320 -0.064 0.000 0.203 18 K C 1.003 177.503 176.600 -0.166 0.000 1.052 18 K CA 1.322 57.411 56.287 -0.330 0.000 0.948 18 K CB 0.242 32.563 32.500 -0.298 0.000 0.728 18 K HN 0.457 nan 8.250 nan 0.000 0.448 19 D N -0.956 119.350 120.400 -0.158 0.000 2.392 19 D HA 0.048 4.649 4.640 -0.064 0.000 0.206 19 D C -0.421 175.450 176.300 -0.715 0.000 1.046 19 D CA 0.564 54.303 54.000 -0.435 0.000 0.865 19 D CB 0.569 41.024 40.800 -0.574 0.000 0.969 19 D HN 0.025 nan 8.370 nan 0.000 0.509 20 F N 0.852 120.790 119.950 -0.019 0.000 2.686 20 F HA 0.273 4.760 4.527 -0.067 0.000 0.365 20 F C -1.804 174.016 175.800 0.034 0.000 1.196 20 F CA -1.808 56.177 58.000 -0.026 0.000 1.198 20 F CB 1.860 40.801 39.000 -0.099 0.000 1.454 20 F HN -0.244 nan 8.300 nan 0.000 0.539 21 P HA -0.166 nan 4.420 nan 0.000 0.222 21 P C 1.457 178.837 177.300 0.133 0.000 1.147 21 P CA 1.202 64.384 63.100 0.136 0.000 0.790 21 P CB 0.000 31.746 31.700 0.076 0.000 0.780 22 I N -0.555 120.092 120.570 0.128 0.000 2.657 22 I HA -0.139 3.993 4.170 -0.064 0.000 0.261 22 I C 2.390 178.574 176.117 0.111 0.000 1.212 22 I CA 1.041 62.401 61.300 0.100 0.000 1.453 22 I CB -1.899 36.149 38.000 0.080 0.000 1.092 22 I HN -0.135 nan 8.210 nan 0.000 0.452 23 A N 1.312 124.226 122.820 0.156 0.000 1.997 23 A HA -0.226 4.055 4.320 -0.064 0.000 0.221 23 A C 2.062 179.712 177.584 0.110 0.000 1.172 23 A CA 1.750 53.886 52.037 0.165 0.000 0.645 23 A CB -0.598 18.560 19.000 0.263 0.000 0.813 23 A HN 0.575 nan 8.150 nan 0.000 0.454 24 K N 0.025 120.479 120.400 0.091 0.000 2.570 24 K HA 0.241 4.523 4.320 -0.064 0.000 0.210 24 K C 0.862 177.487 176.600 0.041 0.000 1.048 24 K CA 0.103 56.416 56.287 0.042 0.000 1.167 24 K CB 0.307 32.815 32.500 0.013 0.000 0.892 24 K HN 0.397 nan 8.250 nan 0.000 0.480 25 G N 1.040 109.874 108.800 0.057 0.000 2.653 25 G HA2 -0.042 3.879 3.960 -0.064 0.000 0.265 25 G HA3 -0.042 3.879 3.960 -0.064 0.000 0.265 25 G C 0.551 175.481 174.900 0.051 0.000 1.237 25 G CA -0.359 44.773 45.100 0.054 0.000 0.946 25 G HN 0.093 nan 8.290 nan 0.000 0.522 26 E N -0.620 119.612 120.200 0.053 0.000 2.442 26 E HA -0.013 4.298 4.350 -0.064 0.000 0.195 26 E C 1.344 177.990 176.600 0.078 0.000 1.030 26 E CA 0.360 56.793 56.400 0.055 0.000 0.869 26 E CB 0.253 29.983 29.700 0.049 0.000 0.857 26 E HN 0.663 nan 8.360 nan 0.000 0.505 27 R N 0.317 120.874 120.500 0.096 0.000 2.638 27 R HA 0.267 4.568 4.340 -0.064 0.000 0.269 27 R C -0.167 176.235 176.300 0.170 0.000 1.393 27 R CA -0.406 55.779 56.100 0.142 0.000 1.531 27 R CB 0.321 30.706 30.300 0.142 0.000 1.327 27 R HN -0.235 nan 8.270 nan 0.000 0.709 28 Q N 0.856 120.741 119.800 0.142 0.000 2.260 28 Q HA 0.431 4.733 4.340 -0.064 0.000 0.242 28 Q C -0.444 175.655 176.000 0.166 0.000 0.932 28 Q CA -0.212 55.676 55.803 0.141 0.000 0.891 28 Q CB 2.158 30.953 28.738 0.095 0.000 1.222 28 Q HN 0.365 nan 8.270 nan 0.000 0.453 29 S N 1.702 117.497 115.700 0.158 0.000 2.634 29 S HA 0.672 5.103 4.470 -0.064 0.000 0.296 29 S C -2.371 172.214 174.600 -0.026 0.000 1.104 29 S CA -1.127 57.114 58.200 0.069 0.000 0.920 29 S CB 2.060 65.317 63.200 0.094 0.000 1.111 29 S HN 0.442 nan 8.310 nan 0.000 0.493 30 P HA 0.517 nan 4.420 nan 0.000 0.282 30 P C -1.009 176.109 177.300 -0.302 0.000 1.287 30 P CA -0.468 62.303 63.100 -0.548 0.000 0.792 30 P CB 0.537 31.758 31.700 -0.798 0.000 1.163 31 V N -4.188 115.531 119.914 -0.326 0.000 3.078 31 V HA 0.559 4.640 4.120 -0.064 0.000 0.311 31 V C -0.814 175.194 176.094 -0.144 0.000 1.138 31 V CA -1.108 61.060 62.300 -0.219 0.000 1.007 31 V CB 1.546 33.158 31.823 -0.352 0.000 1.045 31 V HN 0.412 nan 8.190 nan 0.000 0.432 32 D N 1.255 121.574 120.400 -0.136 0.000 2.304 32 D HA 0.418 5.019 4.640 -0.064 0.000 0.250 32 D C -0.301 175.890 176.300 -0.183 0.000 1.107 32 D CA -0.076 53.851 54.000 -0.122 0.000 0.885 32 D CB 0.916 41.653 40.800 -0.106 0.000 1.192 32 D HN 0.640 nan 8.370 nan 0.000 0.436 33 I N 3.394 123.829 120.570 -0.224 0.000 2.287 33 I HA 0.103 4.235 4.170 -0.064 0.000 0.290 33 I C 0.053 175.961 176.117 -0.348 0.000 1.069 33 I CA -0.577 60.496 61.300 -0.379 0.000 1.237 33 I CB 0.754 38.362 38.000 -0.653 0.000 1.418 33 I HN 0.362 nan 8.210 nan 0.000 0.481 34 D N 5.157 125.409 120.400 -0.246 0.000 2.344 34 D HA -0.013 4.588 4.640 -0.064 0.000 0.253 34 D C 1.466 177.653 176.300 -0.188 0.000 1.255 34 D CA -0.135 53.770 54.000 -0.159 0.000 0.894 34 D CB 1.130 41.882 40.800 -0.079 0.000 1.067 34 D HN 0.647 nan 8.370 nan 0.000 0.492 35 T N 1.076 115.489 114.554 -0.235 0.000 3.007 35 T HA -0.140 4.172 4.350 -0.064 0.000 0.270 35 T C 1.294 175.857 174.700 -0.229 0.000 1.107 35 T CA 1.095 63.067 62.100 -0.213 0.000 1.118 35 T CB -0.376 68.387 68.868 -0.174 0.000 0.889 35 T HN 0.505 nan 8.240 nan 0.000 0.506 36 H N -0.235 118.843 119.070 0.012 0.000 2.525 36 H HA 0.255 4.772 4.556 -0.064 0.000 0.275 36 H C 2.119 177.452 175.328 0.008 0.000 0.984 36 H CA 1.112 57.172 56.048 0.019 0.000 1.264 36 H CB 0.309 30.077 29.762 0.010 0.000 1.432 36 H HN 0.297 nan 8.280 nan 0.000 0.549 37 T N -0.032 114.566 114.554 0.073 0.000 3.044 37 T HA 0.309 4.620 4.350 -0.064 0.000 0.250 37 T C 0.904 175.614 174.700 0.016 0.000 1.081 37 T CA 0.222 62.345 62.100 0.038 0.000 1.040 37 T CB -0.105 68.773 68.868 0.017 0.000 0.962 37 T HN 0.359 nan 8.240 nan 0.000 0.506 38 A N 1.812 124.634 122.820 0.003 0.000 2.498 38 A HA 0.472 4.753 4.320 -0.064 0.000 0.239 38 A C 0.224 177.837 177.584 0.048 0.000 1.068 38 A CA -0.071 51.984 52.037 0.031 0.000 0.766 38 A CB 0.169 19.213 19.000 0.072 0.000 1.003 38 A HN 0.207 nan 8.150 nan 0.000 0.497 39 K N 1.829 122.257 120.400 0.046 0.000 2.240 39 K HA 0.351 4.632 4.320 -0.064 0.000 0.271 39 K C -0.872 175.735 176.600 0.012 0.000 1.018 39 K CA -0.521 55.786 56.287 0.033 0.000 0.874 39 K CB 0.302 32.814 32.500 0.020 0.000 1.098 39 K HN 0.557 nan 8.250 nan 0.000 0.458 40 Y N 3.196 123.435 120.300 -0.102 0.000 2.620 40 Y HA 0.157 4.669 4.550 -0.064 0.000 0.330 40 Y C -0.502 175.342 175.900 -0.093 0.000 1.186 40 Y CA 0.390 58.398 58.100 -0.153 0.000 1.467 40 Y CB 0.571 38.939 38.460 -0.153 0.000 1.262 40 Y HN 0.679 nan 8.280 nan 0.000 0.550 41 D N 8.837 128.685 120.400 -0.920 0.000 2.454 41 D HA 0.284 4.885 4.640 -0.064 0.000 0.247 41 D C -2.217 173.517 176.300 -0.942 0.000 1.129 41 D CA -2.475 51.102 54.000 -0.705 0.000 0.877 41 D CB 1.706 42.319 40.800 -0.312 0.000 1.082 41 D HN 0.351 nan 8.370 nan 0.000 0.537 42 P HA -0.081 nan 4.420 nan 0.000 0.230 42 P C 1.072 178.260 177.300 -0.186 0.000 1.158 42 P CA 0.489 63.343 63.100 -0.410 0.000 0.769 42 P CB 0.106 31.773 31.700 -0.054 0.000 0.807 43 S N -1.229 114.363 115.700 -0.180 0.000 2.515 43 S HA -0.003 4.428 4.470 -0.064 0.000 0.231 43 S C 0.879 175.435 174.600 -0.073 0.000 0.987 43 S CA -0.002 58.142 58.200 -0.092 0.000 0.936 43 S CB -1.100 62.057 63.200 -0.070 0.000 0.766 43 S HN 0.062 nan 8.310 nan 0.000 0.528 44 L N 1.989 123.148 121.223 -0.108 0.000 2.349 44 L HA 0.352 4.654 4.340 -0.064 0.000 0.275 44 L C 0.304 177.185 176.870 0.018 0.000 1.115 44 L CA -0.451 54.372 54.840 -0.028 0.000 0.820 44 L CB 0.910 42.950 42.059 -0.032 0.000 1.135 44 L HN 0.116 nan 8.230 nan 0.000 0.445 45 K N 3.484 123.922 120.400 0.064 0.000 2.090 45 K HA 0.406 4.688 4.320 -0.064 0.000 0.250 45 K C -2.335 174.339 176.600 0.123 0.000 1.004 45 K CA -1.685 54.638 56.287 0.060 0.000 0.919 45 K CB 0.343 32.858 32.500 0.024 0.000 1.045 45 K HN 0.268 nan 8.250 nan 0.000 0.471 46 P HA 0.013 nan 4.420 nan 0.000 0.269 46 P C -0.580 176.748 177.300 0.047 0.000 1.215 46 P CA -0.063 63.100 63.100 0.106 0.000 0.780 46 P CB 0.411 32.136 31.700 0.041 0.000 0.898 47 L N 1.006 122.241 121.223 0.019 0.000 2.439 47 L HA 0.207 4.508 4.340 -0.064 0.000 0.269 47 L C 0.943 177.735 176.870 -0.130 0.000 1.179 47 L CA 0.318 55.077 54.840 -0.136 0.000 0.828 47 L CB 0.385 42.309 42.059 -0.225 0.000 1.106 47 L HN 0.349 nan 8.230 nan 0.000 0.467 48 S N 2.018 117.617 115.700 -0.167 0.000 2.601 48 S HA 0.451 4.883 4.470 -0.064 0.000 0.312 48 S C -0.633 173.828 174.600 -0.233 0.000 1.107 48 S CA -0.629 57.473 58.200 -0.163 0.000 1.129 48 S CB 0.650 63.778 63.200 -0.120 0.000 0.982 48 S HN 0.276 nan 8.310 nan 0.000 0.469 49 V N 5.011 124.751 119.914 -0.290 0.000 2.383 49 V HA 0.465 4.547 4.120 -0.064 0.000 0.275 49 V C -0.102 175.747 176.094 -0.409 0.000 1.036 49 V CA -0.457 61.556 62.300 -0.480 0.000 0.889 49 V CB 1.472 32.907 31.823 -0.647 0.000 0.985 49 V HN 0.863 nan 8.190 nan 0.000 0.459 50 S N 5.226 120.735 115.700 -0.318 0.000 2.532 50 S HA 0.447 4.879 4.470 -0.064 0.000 0.256 50 S C -0.400 174.235 174.600 0.059 0.000 1.298 50 S CA -0.409 57.715 58.200 -0.125 0.000 1.166 50 S CB 0.280 63.445 63.200 -0.059 0.000 1.022 50 S HN 0.646 nan 8.310 nan 0.000 0.480 51 Y N 1.464 121.738 120.300 -0.044 0.000 2.555 51 Y HA 0.127 4.640 4.550 -0.062 0.000 0.259 51 Y C 1.476 177.359 175.900 -0.029 0.000 1.179 51 Y CA -1.464 56.608 58.100 -0.046 0.000 1.230 51 Y CB -0.611 37.813 38.460 -0.059 0.000 1.146 51 Y HN 0.590 nan 8.280 nan 0.000 0.526 52 D N -1.134 119.333 120.400 0.111 0.000 2.263 52 D HA -0.149 4.452 4.640 -0.064 0.000 0.208 52 D C 1.109 177.445 176.300 0.060 0.000 0.971 52 D CA 1.154 55.192 54.000 0.064 0.000 0.867 52 D CB 0.035 40.854 40.800 0.031 0.000 0.929 52 D HN 0.025 nan 8.370 nan 0.000 0.492 53 Q N 0.004 119.845 119.800 0.068 0.000 2.189 53 Q HA 0.416 4.717 4.340 -0.064 0.000 0.221 53 Q C -0.154 175.891 176.000 0.075 0.000 0.848 53 Q CA -0.249 55.590 55.803 0.059 0.000 1.007 53 Q CB 0.667 29.433 28.738 0.047 0.000 1.116 53 Q HN 0.414 nan 8.270 nan 0.000 0.481 54 A N 0.811 123.681 122.820 0.084 0.000 2.498 54 A HA 0.293 4.575 4.320 -0.064 0.000 0.239 54 A C 0.080 177.786 177.584 0.204 0.000 1.068 54 A CA 0.485 52.590 52.037 0.113 0.000 0.766 54 A CB 0.278 19.302 19.000 0.040 0.000 1.003 54 A HN 0.100 nan 8.150 nan 0.000 0.497 55 T N 2.522 117.250 114.554 0.290 0.000 2.977 55 T HA 0.413 4.724 4.350 -0.064 0.000 0.346 55 T C 0.235 175.083 174.700 0.247 0.000 1.140 55 T CA -0.036 62.199 62.100 0.224 0.000 1.040 55 T CB 0.290 69.240 68.868 0.137 0.000 1.046 55 T HN 0.940 nan 8.240 nan 0.000 0.494 56 S N 3.318 119.071 115.700 0.087 0.000 2.576 56 S HA 0.449 4.881 4.470 -0.064 0.000 0.276 56 S C 0.914 175.408 174.600 -0.178 0.000 1.339 56 S CA -0.727 57.240 58.200 -0.388 0.000 1.039 56 S CB 0.753 63.731 63.200 -0.369 0.000 0.902 56 S HN 0.578 nan 8.310 nan 0.000 0.516 57 L N 0.883 121.987 121.223 -0.199 0.000 2.515 57 L HA 0.489 4.791 4.340 -0.064 0.000 0.202 57 L C 1.271 178.122 176.870 -0.033 0.000 1.056 57 L CA 0.004 54.798 54.840 -0.077 0.000 0.847 57 L CB 0.085 42.114 42.059 -0.051 0.000 1.131 57 L HN 0.677 nan 8.230 nan 0.000 0.484 58 R N -0.121 120.346 120.500 -0.055 0.000 2.710 58 R HA 0.576 4.878 4.340 -0.064 0.000 0.270 58 R C -1.967 174.271 176.300 -0.104 0.000 1.021 58 R CA -0.585 55.498 56.100 -0.029 0.000 0.889 58 R CB 2.914 33.183 30.300 -0.052 0.000 1.243 58 R HN -0.000 nan 8.270 nan 0.000 0.464 59 I N 3.596 124.077 120.570 -0.148 0.000 2.509 59 I HA 0.508 4.639 4.170 -0.064 0.000 0.293 59 I C -1.802 174.211 176.117 -0.173 0.000 1.020 59 I CA -1.088 60.038 61.300 -0.290 0.000 1.088 59 I CB 1.764 39.389 38.000 -0.624 0.000 1.267 59 I HN 0.608 nan 8.210 nan 0.000 0.430 60 L N 7.726 128.885 121.223 -0.107 0.000 2.436 60 L HA 0.534 4.835 4.340 -0.064 0.000 0.268 60 L C -1.307 175.568 176.870 0.009 0.000 0.974 60 L CA -0.320 54.488 54.840 -0.054 0.000 0.826 60 L CB 1.714 43.746 42.059 -0.044 0.000 1.291 60 L HN 0.610 nan 8.230 nan 0.000 0.406 61 N N 2.995 121.697 118.700 0.003 0.000 2.401 61 N HA 0.122 4.823 4.740 -0.064 0.000 0.255 61 N C -0.116 175.408 175.510 0.024 0.000 1.110 61 N CA -0.070 53.007 53.050 0.045 0.000 0.949 61 N CB 0.619 39.116 38.487 0.016 0.000 1.110 61 N HN 0.821 nan 8.380 nan 0.000 0.490 62 N N 3.044 121.773 118.700 0.047 0.000 2.235 62 N HA 0.147 4.848 4.740 -0.064 0.000 0.209 62 N C 1.006 176.489 175.510 -0.044 0.000 1.122 62 N CA 0.291 53.358 53.050 0.027 0.000 0.845 62 N CB 0.049 38.583 38.487 0.078 0.000 1.004 62 N HN 0.621 nan 8.380 nan 0.000 0.499 63 G N -0.440 108.315 108.800 -0.075 0.000 2.195 63 G HA2 -0.323 3.599 3.960 -0.064 0.000 0.246 63 G HA3 -0.323 3.599 3.960 -0.064 0.000 0.246 63 G C 0.563 175.287 174.900 -0.293 0.000 0.984 63 G CA 0.601 45.569 45.100 -0.219 0.000 0.633 63 G HN 0.604 nan 8.290 nan 0.000 0.525 64 H N -0.407 118.761 119.070 0.163 0.000 2.926 64 H HA 0.679 5.225 4.556 -0.017 0.000 0.249 64 H C 1.141 176.580 175.328 0.186 0.000 0.963 64 H CA 1.003 57.205 56.048 0.256 0.000 1.158 64 H CB 0.985 30.858 29.762 0.185 0.000 1.445 64 H HN 0.971 nan 8.280 nan 0.000 0.452 65 A N 0.374 123.311 122.820 0.195 0.000 2.493 65 A HA 0.527 4.808 4.320 -0.064 0.000 0.300 65 A C -1.773 175.911 177.584 0.166 0.000 1.152 65 A CA -0.833 51.261 52.037 0.097 0.000 0.643 65 A CB 0.438 19.391 19.000 -0.078 0.000 1.316 65 A HN 0.175 nan 8.150 nan 0.000 0.469 66 F N -0.069 119.979 119.950 0.163 0.000 2.508 66 F HA 0.838 5.314 4.527 -0.084 0.000 0.325 66 F C -0.479 175.326 175.800 0.008 0.000 1.090 66 F CA -1.151 56.856 58.000 0.012 0.000 0.945 66 F CB 1.332 40.265 39.000 -0.112 0.000 1.156 66 F HN 0.298 nan 8.300 nan 0.000 0.463 67 N N 1.585 120.320 118.700 0.059 0.000 2.321 67 N HA 0.510 5.212 4.740 -0.064 0.000 0.299 67 N C -1.346 174.048 175.510 -0.193 0.000 1.048 67 N CA -0.672 52.340 53.050 -0.064 0.000 0.836 67 N CB 2.476 40.935 38.487 -0.047 0.000 1.269 67 N HN 0.521 nan 8.380 nan 0.000 0.486 68 V N 1.820 121.458 119.914 -0.460 0.000 2.394 68 V HA 0.299 4.380 4.120 -0.064 0.000 0.282 68 V C 0.235 176.072 176.094 -0.428 0.000 1.031 68 V CA -0.567 61.369 62.300 -0.605 0.000 0.881 68 V CB 1.023 32.197 31.823 -1.081 0.000 0.982 68 V HN 0.540 nan 8.190 nan 0.000 0.451 69 E N 3.781 123.775 120.200 -0.342 0.000 2.202 69 E HA 0.650 4.961 4.350 -0.064 0.000 0.272 69 E C -1.442 174.954 176.600 -0.341 0.000 0.951 69 E CA -0.414 55.873 56.400 -0.188 0.000 0.813 69 E CB 2.103 31.738 29.700 -0.108 0.000 1.151 69 E HN 0.496 nan 8.360 nan 0.000 0.398 70 F N 0.434 120.388 119.950 0.006 0.000 2.579 70 F HA 0.185 4.675 4.527 -0.062 0.000 0.324 70 F C 0.140 175.968 175.800 0.048 0.000 1.058 70 F CA -1.067 56.955 58.000 0.037 0.000 0.944 70 F CB 1.396 40.415 39.000 0.030 0.000 1.245 70 F HN 0.316 nan 8.300 nan 0.000 0.477 71 D N 1.351 121.896 120.400 0.242 0.000 2.358 71 D HA 0.091 4.693 4.640 -0.064 0.000 0.258 71 D C -0.039 176.379 176.300 0.197 0.000 1.223 71 D CA -0.041 54.064 54.000 0.175 0.000 0.886 71 D CB 0.524 41.402 40.800 0.130 0.000 1.120 71 D HN 0.532 nan 8.370 nan 0.000 0.482 72 D N 0.941 121.470 120.400 0.215 0.000 2.538 72 D HA -0.050 4.552 4.640 -0.064 0.000 0.231 72 D C 0.905 177.366 176.300 0.269 0.000 1.229 72 D CA -0.152 54.002 54.000 0.256 0.000 0.828 72 D CB -0.421 40.651 40.800 0.453 0.000 1.035 72 D HN 0.209 nan 8.370 nan 0.000 0.495 73 S N -1.007 114.807 115.700 0.191 0.000 2.561 73 S HA 0.014 4.445 4.470 -0.064 0.000 0.225 73 S C 0.692 175.364 174.600 0.120 0.000 0.977 73 S CA 0.128 58.426 58.200 0.164 0.000 0.926 73 S CB -0.086 63.185 63.200 0.118 0.000 0.769 73 S HN 0.298 nan 8.310 nan 0.000 0.533 74 Q N -0.293 119.561 119.800 0.089 0.000 2.511 74 Q HA 0.295 4.596 4.340 -0.064 0.000 0.289 74 Q C -1.827 174.181 176.000 0.013 0.000 1.021 74 Q CA -0.860 54.971 55.803 0.047 0.000 0.785 74 Q CB 1.227 29.992 28.738 0.044 0.000 1.472 74 Q HN 0.055 nan 8.270 nan 0.000 0.411 75 D N 1.581 121.974 120.400 -0.011 0.000 2.767 75 D HA 0.057 4.659 4.640 -0.064 0.000 0.231 75 D C 0.415 176.714 176.300 -0.002 0.000 1.105 75 D CA 0.508 54.490 54.000 -0.031 0.000 1.024 75 D CB 0.301 41.076 40.800 -0.043 0.000 1.123 75 D HN 0.262 nan 8.370 nan 0.000 0.470 76 K N 0.131 120.541 120.400 0.017 0.000 2.067 76 K HA 0.125 4.406 4.320 -0.064 0.000 0.203 76 K C 0.733 177.362 176.600 0.048 0.000 1.048 76 K CA 0.545 56.854 56.287 0.037 0.000 0.954 76 K CB 0.462 32.996 32.500 0.056 0.000 0.737 76 K HN 0.105 nan 8.250 nan 0.000 0.444 77 A N 1.764 124.607 122.820 0.040 0.000 2.363 77 A HA 0.489 4.770 4.320 -0.064 0.000 0.296 77 A C -0.544 177.127 177.584 0.145 0.000 1.237 77 A CA -0.684 51.410 52.037 0.095 0.000 0.773 77 A CB 0.755 19.686 19.000 -0.116 0.000 1.153 77 A HN 0.034 nan 8.150 nan 0.000 0.473 78 V N 0.239 120.264 119.914 0.185 0.000 3.130 78 V HA 0.899 4.980 4.120 -0.064 0.000 0.310 78 V C -1.139 174.987 176.094 0.052 0.000 1.158 78 V CA -1.041 61.330 62.300 0.119 0.000 1.029 78 V CB 1.763 33.591 31.823 0.008 0.000 1.057 78 V HN 0.933 nan 8.190 nan 0.000 0.436 79 L N 2.109 123.308 121.223 -0.040 0.000 2.362 79 L HA 0.829 5.131 4.340 -0.064 0.000 0.275 79 L C -0.347 176.423 176.870 -0.168 0.000 0.998 79 L CA 0.028 54.725 54.840 -0.237 0.000 0.820 79 L CB 1.456 43.156 42.059 -0.599 0.000 1.270 79 L HN 0.953 nan 8.230 nan 0.000 0.415 80 K N 2.893 123.188 120.400 -0.175 0.000 2.439 80 K HA 0.930 5.211 4.320 -0.064 0.000 0.260 80 K C -0.158 176.348 176.600 -0.157 0.000 1.032 80 K CA -0.598 55.616 56.287 -0.122 0.000 0.882 80 K CB 1.647 34.102 32.500 -0.076 0.000 1.420 80 K HN 0.875 nan 8.250 nan 0.000 0.455 81 G N -0.063 108.669 108.800 -0.113 0.000 2.542 81 G HA2 0.104 4.026 3.960 -0.064 0.000 0.235 81 G HA3 0.104 4.026 3.960 -0.064 0.000 0.235 81 G C 0.492 175.313 174.900 -0.133 0.000 1.286 81 G CA -0.013 45.028 45.100 -0.098 0.000 0.904 81 G HN 1.353 nan 8.290 nan 0.000 0.577 82 G N -0.674 108.072 108.800 -0.090 0.000 2.574 82 G HA2 -0.035 3.887 3.960 -0.064 0.000 0.286 82 G HA3 -0.035 3.887 3.960 -0.064 0.000 0.286 82 G C -0.456 174.432 174.900 -0.020 0.000 1.212 82 G CA 1.638 46.687 45.100 -0.086 0.000 0.979 82 G HN 1.587 nan 8.290 nan 0.000 0.557 83 P HA 0.274 nan 4.420 nan 0.000 0.257 83 P C 0.609 177.875 177.300 -0.057 0.000 1.281 83 P CA 0.229 63.319 63.100 -0.017 0.000 0.826 83 P CB 0.002 31.705 31.700 0.005 0.000 1.237 84 L N 1.372 122.528 121.223 -0.112 0.000 2.379 84 L HA 0.335 4.637 4.340 -0.064 0.000 0.269 84 L C 0.613 177.482 176.870 -0.002 0.000 1.084 84 L CA -0.669 54.114 54.840 -0.095 0.000 0.802 84 L CB 0.721 42.637 42.059 -0.239 0.000 1.175 84 L HN -0.054 nan 8.230 nan 0.000 0.448 85 D N 1.597 122.039 120.400 0.071 0.000 2.278 85 D HA 0.586 5.188 4.640 -0.064 0.000 0.245 85 D C 0.115 176.474 176.300 0.099 0.000 1.052 85 D CA -0.255 53.780 54.000 0.058 0.000 0.834 85 D CB 2.280 43.102 40.800 0.037 0.000 1.194 85 D HN 0.734 nan 8.370 nan 0.000 0.481 86 G N 1.494 110.319 108.800 0.042 0.000 2.655 86 G HA2 -0.072 3.849 3.960 -0.064 0.000 0.680 86 G HA3 -0.072 3.849 3.960 -0.064 0.000 0.680 86 G C -0.799 174.136 174.900 0.059 0.000 1.302 86 G CA -0.831 44.268 45.100 -0.001 0.000 0.872 86 G HN 0.627 nan 8.290 nan 0.000 0.540 87 T N 0.928 115.452 114.554 -0.050 0.000 2.794 87 T HA 0.638 4.949 4.350 -0.064 0.000 0.280 87 T C -1.081 173.548 174.700 -0.117 0.000 0.987 87 T CA -0.017 62.062 62.100 -0.034 0.000 0.993 87 T CB 1.125 69.933 68.868 -0.100 0.000 0.939 87 T HN 0.500 nan 8.240 nan 0.000 0.449 88 Y N 1.469 121.661 120.300 -0.179 0.000 2.350 88 Y HA 0.510 5.021 4.550 -0.066 0.000 0.338 88 Y C 0.541 176.333 175.900 -0.180 0.000 0.961 88 Y CA -1.205 56.782 58.100 -0.189 0.000 1.100 88 Y CB 1.381 39.770 38.460 -0.119 0.000 1.179 88 Y HN 0.407 nan 8.280 nan 0.000 0.454 89 R N 2.621 122.949 120.500 -0.287 0.000 2.297 89 R HA 0.429 4.731 4.340 -0.064 0.000 0.308 89 R C -0.934 175.310 176.300 -0.094 0.000 1.029 89 R CA -1.034 54.893 56.100 -0.288 0.000 0.929 89 R CB 0.791 30.673 30.300 -0.698 0.000 1.046 89 R HN 0.684 nan 8.270 nan 0.000 0.461 90 L N 5.286 126.500 121.223 -0.015 0.000 2.462 90 L HA 0.091 4.393 4.340 -0.064 0.000 0.272 90 L C 0.404 177.228 176.870 -0.077 0.000 1.166 90 L CA 0.914 55.610 54.840 -0.241 0.000 0.880 90 L CB 0.655 42.412 42.059 -0.504 0.000 1.142 90 L HN 0.841 nan 8.230 nan 0.000 0.473 91 I N 2.354 122.942 120.570 0.029 0.000 3.971 91 I HA 0.197 4.328 4.170 -0.064 0.000 0.303 91 I C -0.322 175.918 176.117 0.206 0.000 1.233 91 I CA 0.005 61.421 61.300 0.194 0.000 1.346 91 I CB 0.320 38.479 38.000 0.265 0.000 1.273 91 I HN 0.888 nan 8.210 nan 0.000 0.448 92 Q N 0.473 120.362 119.800 0.147 0.000 2.633 92 Q HA 0.400 4.701 4.340 -0.064 0.000 0.289 92 Q C -1.291 174.830 176.000 0.203 0.000 0.940 92 Q CA -0.821 55.103 55.803 0.202 0.000 0.785 92 Q CB 1.489 30.263 28.738 0.060 0.000 1.467 92 Q HN 0.165 nan 8.270 nan 0.000 0.401 93 F N -1.201 118.847 119.950 0.163 0.000 2.593 93 F HA 0.908 5.402 4.527 -0.056 0.000 0.320 93 F C -0.723 175.055 175.800 -0.036 0.000 1.060 93 F CA -0.661 57.325 58.000 -0.023 0.000 0.940 93 F CB 1.867 40.831 39.000 -0.061 0.000 1.268 93 F HN 0.852 nan 8.300 nan 0.000 0.475 94 H N -0.712 118.399 119.070 0.068 0.000 2.966 94 H HA 0.626 5.147 4.556 -0.058 0.000 0.330 94 H C -2.225 172.937 175.328 -0.276 0.000 1.292 94 H CA -1.145 54.814 56.048 -0.148 0.000 1.127 94 H CB 1.787 31.469 29.762 -0.133 0.000 1.863 94 H HN 0.650 nan 8.280 nan 0.000 0.543 95 F N -0.172 119.739 119.950 -0.065 0.000 2.598 95 F HA 0.459 4.943 4.527 -0.071 0.000 0.327 95 F C 0.281 176.144 175.800 0.105 0.000 1.057 95 F CA -0.684 57.381 58.000 0.108 0.000 0.957 95 F CB 1.818 40.947 39.000 0.215 0.000 1.278 95 F HN 0.399 nan 8.300 nan 0.000 0.484 96 H N 0.087 119.475 119.070 0.529 0.000 2.538 96 H HA 0.392 4.914 4.556 -0.058 0.000 0.353 96 H C -1.385 174.284 175.328 0.569 0.000 1.109 96 H CA -0.859 55.399 56.048 0.351 0.000 1.192 96 H CB 2.174 32.092 29.762 0.260 0.000 1.555 96 H HN 0.823 nan 8.280 nan 0.000 0.518 97 W N 1.302 122.857 121.300 0.425 0.000 2.988 97 W HA 0.661 5.272 4.660 -0.082 0.000 0.355 97 W C -0.974 175.776 176.519 0.385 0.000 1.233 97 W CA -1.326 56.242 57.345 0.372 0.000 1.176 97 W CB 0.501 30.201 29.460 0.400 0.000 1.477 97 W HN 0.696 nan 8.180 nan 0.000 0.582 98 G N -0.255 108.865 108.800 0.532 0.000 2.597 98 G HA2 0.434 4.356 3.960 -0.064 0.000 0.317 98 G HA3 0.434 4.356 3.960 -0.064 0.000 0.317 98 G C 0.168 175.306 174.900 0.397 0.000 1.230 98 G CA -0.441 44.912 45.100 0.421 0.000 0.996 98 G HN 0.929 nan 8.290 nan 0.000 0.490 99 S N -1.275 114.612 115.700 0.310 0.000 2.528 99 S HA 0.281 4.713 4.470 -0.064 0.000 0.219 99 S C 0.626 175.333 174.600 0.179 0.000 0.985 99 S CA 0.103 58.444 58.200 0.236 0.000 0.914 99 S CB -0.313 63.002 63.200 0.192 0.000 0.776 99 S HN 0.325 nan 8.310 nan 0.000 0.526 100 L N 0.396 121.718 121.223 0.166 0.000 2.376 100 L HA 0.501 4.802 4.340 -0.064 0.000 0.258 100 L C -0.113 176.808 176.870 0.086 0.000 1.013 100 L CA -0.890 54.014 54.840 0.107 0.000 0.822 100 L CB 1.484 43.595 42.059 0.087 0.000 1.388 100 L HN -0.213 nan 8.230 nan 0.000 0.413 101 D N 1.089 121.520 120.400 0.051 0.000 2.264 101 D HA -0.060 4.542 4.640 -0.064 0.000 0.208 101 D C 1.691 177.997 176.300 0.011 0.000 0.966 101 D CA 1.213 55.234 54.000 0.035 0.000 0.864 101 D CB 0.158 40.968 40.800 0.016 0.000 0.933 101 D HN 0.796 nan 8.370 nan 0.000 0.499 102 G N -0.048 108.750 108.800 -0.004 0.000 3.026 102 G HA2 0.008 3.930 3.960 -0.064 0.000 0.208 102 G HA3 0.008 3.930 3.960 -0.064 0.000 0.208 102 G C 0.399 175.246 174.900 -0.087 0.000 1.169 102 G CA -0.054 45.017 45.100 -0.049 0.000 0.788 102 G HN 0.332 nan 8.290 nan 0.000 0.533 103 Q N -3.250 116.506 119.800 -0.073 0.000 2.534 103 Q HA 0.598 4.899 4.340 -0.064 0.000 0.290 103 Q C 0.083 175.963 176.000 -0.200 0.000 0.991 103 Q CA -0.480 55.194 55.803 -0.215 0.000 0.783 103 Q CB 1.439 30.075 28.738 -0.171 0.000 1.470 103 Q HN 0.393 nan 8.270 nan 0.000 0.406 104 G N 0.626 109.093 108.800 -0.555 0.000 3.345 104 G HA2 -0.162 3.759 3.960 -0.064 0.000 0.199 104 G HA3 -0.162 3.759 3.960 -0.064 0.000 0.199 104 G C 0.091 174.911 174.900 -0.133 0.000 1.057 104 G CA 0.109 45.075 45.100 -0.222 0.000 0.865 104 G HN 1.150 nan 8.290 nan 0.000 0.449 105 S N 0.514 116.170 115.700 -0.073 0.000 2.600 105 S HA 0.602 5.033 4.470 -0.064 0.000 0.265 105 S C 0.841 175.454 174.600 0.022 0.000 1.325 105 S CA 0.670 58.960 58.200 0.150 0.000 1.002 105 S CB 1.968 65.403 63.200 0.392 0.000 0.921 105 S HN 0.406 nan 8.310 nan 0.000 0.554 106 E N 0.349 120.650 120.200 0.168 0.000 2.110 106 E HA 0.055 4.367 4.350 -0.064 0.000 0.193 106 E C -0.089 176.493 176.600 -0.030 0.000 0.950 106 E CA 0.305 56.744 56.400 0.066 0.000 0.840 106 E CB -0.234 29.463 29.700 -0.005 0.000 0.809 106 E HN 0.763 nan 8.360 nan 0.000 0.465 107 H N 0.922 120.096 119.070 0.172 0.000 2.771 107 H HA 0.100 4.618 4.556 -0.065 0.000 0.364 107 H C 0.135 175.592 175.328 0.214 0.000 1.133 107 H CA 0.673 56.830 56.048 0.182 0.000 1.423 107 H CB 0.773 30.691 29.762 0.261 0.000 1.425 107 H HN 0.050 nan 8.280 nan 0.000 0.606 108 T N -1.101 113.552 114.554 0.166 0.000 2.906 108 T HA 0.618 4.930 4.350 -0.064 0.000 0.295 108 T C -0.916 173.745 174.700 -0.064 0.000 1.075 108 T CA -1.039 61.058 62.100 -0.005 0.000 1.005 108 T CB 1.254 70.076 68.868 -0.077 0.000 1.136 108 T HN 0.278 nan 8.240 nan 0.000 0.498 109 V N 2.137 121.962 119.914 -0.147 0.000 2.407 109 V HA 0.361 4.443 4.120 -0.064 0.000 0.291 109 V C -0.497 175.508 176.094 -0.148 0.000 1.018 109 V CA -0.707 61.485 62.300 -0.179 0.000 0.842 109 V CB 0.921 32.673 31.823 -0.118 0.000 0.996 109 V HN 1.111 nan 8.190 nan 0.000 0.426 110 D N 4.932 125.242 120.400 -0.150 0.000 2.692 110 D HA -0.188 4.413 4.640 -0.064 0.000 0.233 110 D C 1.116 177.362 176.300 -0.089 0.000 1.172 110 D CA 0.946 54.890 54.000 -0.093 0.000 0.636 110 D CB -0.423 40.343 40.800 -0.056 0.000 1.028 110 D HN 0.827 nan 8.370 nan 0.000 0.419 111 K N -2.744 117.595 120.400 -0.101 0.000 3.529 111 K HA -0.275 4.006 4.320 -0.064 0.000 0.313 111 K C 0.613 177.132 176.600 -0.135 0.000 1.316 111 K CA 1.354 57.581 56.287 -0.100 0.000 0.988 111 K CB -1.229 31.226 32.500 -0.075 0.000 1.252 111 K HN 0.587 nan 8.250 nan 0.000 0.438 112 K N 2.412 122.710 120.400 -0.172 0.000 2.368 112 K HA 0.115 4.396 4.320 -0.064 0.000 0.282 112 K C -0.343 176.064 176.600 -0.322 0.000 1.035 112 K CA 0.131 56.262 56.287 -0.260 0.000 0.973 112 K CB 0.531 32.837 32.500 -0.322 0.000 0.957 112 K HN -0.013 nan 8.250 nan 0.000 0.474 113 K N 3.315 123.516 120.400 -0.332 0.000 2.130 113 K HA 0.208 4.489 4.320 -0.064 0.000 0.268 113 K C -0.847 175.523 176.600 -0.384 0.000 0.983 113 K CA -0.611 55.496 56.287 -0.300 0.000 0.893 113 K CB 0.953 33.285 32.500 -0.280 0.000 1.066 113 K HN 0.399 nan 8.250 nan 0.000 0.450 114 Y N -0.368 119.833 120.300 -0.165 0.000 2.565 114 Y HA 0.251 4.762 4.550 -0.065 0.000 0.325 114 Y C 1.297 177.196 175.900 -0.001 0.000 1.221 114 Y CA -0.368 57.693 58.100 -0.065 0.000 1.316 114 Y CB 1.122 39.585 38.460 0.004 0.000 1.404 114 Y HN 0.717 nan 8.280 nan 0.000 0.527 115 A N 0.354 123.316 122.820 0.236 0.000 2.119 115 A HA 0.493 4.774 4.320 -0.064 0.000 0.216 115 A C 0.609 178.340 177.584 0.245 0.000 1.152 115 A CA 1.296 53.431 52.037 0.164 0.000 0.708 115 A CB -0.490 18.583 19.000 0.122 0.000 0.805 115 A HN 0.726 nan 8.150 nan 0.000 0.460 116 A N -1.438 121.579 122.820 0.329 0.000 2.566 116 A HA 0.644 4.925 4.320 -0.064 0.000 0.290 116 A C -1.131 176.731 177.584 0.463 0.000 1.071 116 A CA -0.314 51.989 52.037 0.443 0.000 0.658 116 A CB 0.608 19.907 19.000 0.499 0.000 1.285 116 A HN 0.192 nan 8.150 nan 0.000 0.427 117 E N 0.088 120.579 120.200 0.486 0.000 2.275 117 E HA 0.516 4.828 4.350 -0.064 0.000 0.270 117 E C -1.931 174.810 176.600 0.234 0.000 0.882 117 E CA -0.691 55.910 56.400 0.334 0.000 0.758 117 E CB 1.745 31.613 29.700 0.281 0.000 1.195 117 E HN 0.761 nan 8.360 nan 0.000 0.419 118 L N 4.824 126.106 121.223 0.100 0.000 2.276 118 L HA 0.374 4.676 4.340 -0.064 0.000 0.286 118 L C -1.393 175.438 176.870 -0.065 0.000 1.061 118 L CA -0.058 54.639 54.840 -0.239 0.000 0.807 118 L CB 0.796 42.707 42.059 -0.246 0.000 1.177 118 L HN 0.621 nan 8.230 nan 0.000 0.429 119 H N 5.867 124.793 119.070 -0.240 0.000 2.595 119 H HA 0.429 4.946 4.556 -0.065 0.000 0.313 119 H C -0.939 174.256 175.328 -0.222 0.000 1.023 119 H CA -0.864 55.080 56.048 -0.173 0.000 1.218 119 H CB 1.214 30.842 29.762 -0.224 0.000 1.403 119 H HN 0.508 nan 8.280 nan 0.000 0.477 120 L N 4.845 126.089 121.223 0.036 0.000 2.255 120 L HA 0.255 4.556 4.340 -0.064 0.000 0.289 120 L C -0.410 176.422 176.870 -0.063 0.000 1.046 120 L CA -0.692 54.148 54.840 0.001 0.000 0.816 120 L CB 1.048 43.142 42.059 0.058 0.000 1.197 120 L HN 0.351 nan 8.230 nan 0.000 0.427 121 V N 2.837 122.681 119.914 -0.117 0.000 2.407 121 V HA 0.371 4.453 4.120 -0.064 0.000 0.278 121 V C -0.500 175.534 176.094 -0.099 0.000 1.037 121 V CA -0.630 61.662 62.300 -0.012 0.000 0.900 121 V CB 0.978 32.883 31.823 0.137 0.000 0.983 121 V HN 0.630 nan 8.190 nan 0.000 0.459 122 H N 3.455 122.632 119.070 0.178 0.000 2.690 122 H HA 0.657 5.176 4.556 -0.062 0.000 0.368 122 H C -0.771 174.807 175.328 0.416 0.000 1.150 122 H CA -0.684 55.498 56.048 0.223 0.000 1.174 122 H CB 1.609 31.447 29.762 0.127 0.000 1.684 122 H HN 0.780 nan 8.280 nan 0.000 0.538 123 W N 1.083 122.615 121.300 0.387 0.000 2.781 123 W HA 0.441 5.062 4.660 -0.064 0.000 0.345 123 W C -0.763 175.742 176.519 -0.023 0.000 1.085 123 W CA -0.923 56.573 57.345 0.253 0.000 1.198 123 W CB 1.014 30.628 29.460 0.257 0.000 1.423 123 W HN 0.458 nan 8.180 nan 0.000 0.532 124 N N 2.054 120.678 118.700 -0.126 0.000 2.420 124 N HA -0.011 4.690 4.740 -0.064 0.000 0.262 124 N C 1.351 176.706 175.510 -0.258 0.000 1.144 124 N CA 0.622 53.225 53.050 -0.745 0.000 0.952 124 N CB 1.240 39.298 38.487 -0.716 0.000 1.081 124 N HN 0.506 nan 8.380 nan 0.000 0.480 125 T N 1.150 115.432 114.554 -0.453 0.000 3.007 125 T HA -0.170 4.141 4.350 -0.064 0.000 0.270 125 T C 1.580 176.209 174.700 -0.119 0.000 1.107 125 T CA 1.005 62.933 62.100 -0.286 0.000 1.118 125 T CB -0.149 68.510 68.868 -0.347 0.000 0.889 125 T HN 0.694 nan 8.240 nan 0.000 0.506 126 K N 0.335 120.550 120.400 -0.308 0.000 2.281 126 K HA -0.174 4.107 4.320 -0.064 0.000 0.203 126 K C 0.990 177.404 176.600 -0.310 0.000 1.046 126 K CA 1.242 57.309 56.287 -0.367 0.000 0.938 126 K CB -0.559 31.593 32.500 -0.581 0.000 0.737 126 K HN 0.448 nan 8.250 nan 0.000 0.458 127 Y N 0.359 120.713 120.300 0.091 0.000 2.466 127 Y HA 0.238 4.749 4.550 -0.064 0.000 0.272 127 Y C 1.893 177.860 175.900 0.113 0.000 1.169 127 Y CA 0.125 58.272 58.100 0.079 0.000 1.285 127 Y CB 0.507 38.989 38.460 0.037 0.000 1.078 127 Y HN 0.414 nan 8.280 nan 0.000 0.523 128 G N 0.529 109.540 108.800 0.352 0.000 2.498 128 G HA2 -0.327 3.595 3.960 -0.064 0.000 0.229 128 G HA3 -0.327 3.595 3.960 -0.064 0.000 0.229 128 G C -0.103 174.886 174.900 0.149 0.000 1.156 128 G CA 0.549 45.806 45.100 0.262 0.000 0.680 128 G HN 0.524 nan 8.290 nan 0.000 0.512 129 D N -2.174 118.102 120.400 -0.207 0.000 2.639 129 D HA 0.545 5.146 4.640 -0.064 0.000 0.271 129 D C 0.500 176.202 176.300 -0.997 0.000 1.254 129 D CA -0.277 53.275 54.000 -0.746 0.000 0.810 129 D CB -0.031 40.584 40.800 -0.308 0.000 1.351 129 D HN 0.272 nan 8.370 nan 0.000 0.427 130 F N 1.015 120.166 119.950 -1.333 0.000 2.126 130 F HA 0.061 4.552 4.527 -0.061 0.000 0.299 130 F C 2.177 177.726 175.800 -0.420 0.000 1.096 130 F CA 2.421 59.847 58.000 -0.958 0.000 1.255 130 F CB -0.438 38.120 39.000 -0.736 0.000 0.997 130 F HN 0.532 nan 8.300 nan 0.000 0.479 131 G N 0.535 109.175 108.800 -0.266 0.000 2.442 131 G HA2 -0.249 3.672 3.960 -0.064 0.000 0.219 131 G HA3 -0.249 3.672 3.960 -0.064 0.000 0.219 131 G C 1.739 176.478 174.900 -0.268 0.000 1.141 131 G CA 0.857 45.828 45.100 -0.216 0.000 0.763 131 G HN 0.229 nan 8.290 nan 0.000 0.554 132 K N 0.860 121.110 120.400 -0.249 0.000 2.076 132 K HA 0.176 4.458 4.320 -0.064 0.000 0.204 132 K C 2.897 179.310 176.600 -0.312 0.000 1.051 132 K CA 1.006 57.166 56.287 -0.212 0.000 0.949 132 K CB -0.858 31.583 32.500 -0.099 0.000 0.726 132 K HN 0.240 nan 8.250 nan 0.000 0.443 133 A N 1.864 124.514 122.820 -0.283 0.000 1.908 133 A HA -0.149 4.132 4.320 -0.064 0.000 0.218 133 A C 2.303 179.669 177.584 -0.363 0.000 1.181 133 A CA 2.159 54.047 52.037 -0.248 0.000 0.627 133 A CB -0.926 18.084 19.000 0.018 0.000 0.818 133 A HN 0.180 nan 8.150 nan 0.000 0.445 134 V N -2.651 116.977 119.914 -0.477 0.000 3.305 134 V HA -0.129 3.953 4.120 -0.064 0.000 0.269 134 V C 1.498 177.434 176.094 -0.262 0.000 1.157 134 V CA 1.863 63.927 62.300 -0.393 0.000 1.157 134 V CB -1.004 30.532 31.823 -0.478 0.000 0.772 134 V HN 0.629 nan 8.190 nan 0.000 0.498 135 Q N 0.052 119.686 119.800 -0.276 0.000 2.360 135 Q HA 0.220 4.521 4.340 -0.064 0.000 0.202 135 Q C 0.047 175.903 176.000 -0.241 0.000 0.915 135 Q CA 0.151 55.823 55.803 -0.219 0.000 0.943 135 Q CB 0.286 28.903 28.738 -0.202 0.000 1.064 135 Q HN 0.639 nan 8.270 nan 0.000 0.511 136 Q N 0.163 119.780 119.800 -0.304 0.000 2.365 136 Q HA 0.211 4.512 4.340 -0.064 0.000 0.269 136 Q C -1.960 173.963 176.000 -0.129 0.000 1.061 136 Q CA -2.138 53.483 55.803 -0.303 0.000 0.816 136 Q CB 1.577 29.889 28.738 -0.710 0.000 1.325 136 Q HN -0.082 nan 8.270 nan 0.000 0.446 137 P HA -0.129 nan 4.420 nan 0.000 0.222 137 P C 0.098 177.428 177.300 0.049 0.000 1.147 137 P CA 1.241 64.344 63.100 0.005 0.000 0.790 137 P CB 0.383 32.097 31.700 0.024 0.000 0.780 138 D N -1.385 119.078 120.400 0.105 0.000 2.670 138 D HA 0.154 4.755 4.640 -0.064 0.000 0.255 138 D C 1.546 178.023 176.300 0.295 0.000 1.286 138 D CA -0.507 53.610 54.000 0.195 0.000 0.830 138 D CB -0.861 40.070 40.800 0.219 0.000 1.065 138 D HN 0.017 nan 8.370 nan 0.000 0.486 139 G N 0.204 109.107 108.800 0.172 0.000 2.408 139 G HA2 0.121 4.043 3.960 -0.064 0.000 0.215 139 G HA3 0.121 4.043 3.960 -0.064 0.000 0.215 139 G C 0.630 175.701 174.900 0.284 0.000 1.156 139 G CA 0.248 45.455 45.100 0.179 0.000 0.793 139 G HN 0.282 nan 8.290 nan 0.000 0.535 140 L N -0.098 121.275 121.223 0.250 0.000 2.341 140 L HA 0.746 5.047 4.340 -0.064 0.000 0.267 140 L C -0.616 176.342 176.870 0.147 0.000 1.009 140 L CA -1.117 53.893 54.840 0.283 0.000 0.819 140 L CB 2.406 44.527 42.059 0.104 0.000 1.323 140 L HN 0.063 nan 8.230 nan 0.000 0.425 141 A N 2.029 124.885 122.820 0.060 0.000 2.343 141 A HA 0.783 5.065 4.320 -0.064 0.000 0.308 141 A C -1.106 176.364 177.584 -0.190 0.000 1.092 141 A CA -0.465 51.386 52.037 -0.309 0.000 0.751 141 A CB 1.710 20.253 19.000 -0.762 0.000 1.203 141 A HN 0.355 nan 8.150 nan 0.000 0.452 142 V N 3.232 122.890 119.914 -0.426 0.000 2.487 142 V HA 0.357 4.438 4.120 -0.064 0.000 0.298 142 V C -0.744 175.193 176.094 -0.262 0.000 1.028 142 V CA -0.568 61.490 62.300 -0.404 0.000 0.860 142 V CB 1.504 32.744 31.823 -0.972 0.000 0.991 142 V HN 0.807 nan 8.190 nan 0.000 0.427 143 L N 4.763 125.967 121.223 -0.032 0.000 2.278 143 L HA 0.724 5.026 4.340 -0.064 0.000 0.287 143 L C 0.677 177.613 176.870 0.109 0.000 1.072 143 L CA 0.408 55.259 54.840 0.017 0.000 0.819 143 L CB 0.775 42.875 42.059 0.068 0.000 1.176 143 L HN 0.752 nan 8.230 nan 0.000 0.435 144 G N 6.274 115.167 108.800 0.154 0.000 2.335 144 G HA2 0.619 4.540 3.960 -0.064 0.000 0.316 144 G HA3 0.619 4.540 3.960 -0.064 0.000 0.316 144 G C -0.837 174.022 174.900 -0.069 0.000 1.129 144 G CA -0.370 44.853 45.100 0.205 0.000 0.899 144 G HN 0.554 nan 8.290 nan 0.000 0.448 145 I N 1.795 122.318 120.570 -0.080 0.000 2.436 145 I HA 0.330 4.461 4.170 -0.064 0.000 0.289 145 I C -0.717 175.302 176.117 -0.164 0.000 1.010 145 I CA -0.707 60.501 61.300 -0.154 0.000 1.098 145 I CB 1.988 39.970 38.000 -0.030 0.000 1.266 145 I HN 0.260 nan 8.210 nan 0.000 0.434 146 F N 6.035 125.971 119.950 -0.022 0.000 2.429 146 F HA 0.343 4.831 4.527 -0.065 0.000 0.348 146 F C -0.050 175.704 175.800 -0.078 0.000 1.109 146 F CA -0.356 57.551 58.000 -0.155 0.000 1.232 146 F CB 0.510 39.068 39.000 -0.738 0.000 1.157 146 F HN 0.138 nan 8.300 nan 0.000 0.564 147 L N 3.530 124.907 121.223 0.256 0.000 2.313 147 L HA 0.431 4.732 4.340 -0.064 0.000 0.283 147 L C -0.294 176.731 176.870 0.258 0.000 1.013 147 L CA -0.687 54.285 54.840 0.221 0.000 0.816 147 L CB 1.537 43.737 42.059 0.235 0.000 1.236 147 L HN 0.594 nan 8.230 nan 0.000 0.419 148 K N 2.082 122.612 120.400 0.216 0.000 2.267 148 K HA 0.795 5.076 4.320 -0.064 0.000 0.246 148 K C -1.113 175.556 176.600 0.115 0.000 0.954 148 K CA -0.919 55.511 56.287 0.237 0.000 0.824 148 K CB 1.970 34.649 32.500 0.299 0.000 1.167 148 K HN 0.152 nan 8.250 nan 0.000 0.431 149 V N 1.868 121.829 119.914 0.078 0.000 2.530 149 V HA 0.481 4.562 4.120 -0.064 0.000 0.282 149 V C 0.598 176.709 176.094 0.028 0.000 1.048 149 V CA 0.779 63.097 62.300 0.029 0.000 0.997 149 V CB 0.459 32.287 31.823 0.007 0.000 0.987 149 V HN 1.102 nan 8.190 nan 0.000 0.477 150 G N 3.527 112.338 108.800 0.017 0.000 2.947 150 G HA2 0.266 4.188 3.960 -0.064 0.000 0.115 150 G HA3 0.266 4.188 3.960 -0.064 0.000 0.115 150 G C -0.251 174.654 174.900 0.009 0.000 1.214 150 G CA 0.206 45.316 45.100 0.017 0.000 1.324 150 G HN 0.733 nan 8.290 nan 0.000 0.645 151 S N 0.697 116.405 115.700 0.014 0.000 2.580 151 S HA 0.645 5.076 4.470 -0.064 0.000 0.274 151 S C 0.585 175.190 174.600 0.010 0.000 1.329 151 S CA 0.237 58.444 58.200 0.011 0.000 1.036 151 S CB 1.440 64.648 63.200 0.015 0.000 0.919 151 S HN 1.649 nan 8.310 nan 0.000 0.515 152 A N 1.317 124.140 122.820 0.005 0.000 2.483 152 A HA 0.374 4.655 4.320 -0.064 0.000 0.238 152 A C 0.306 177.903 177.584 0.023 0.000 1.070 152 A CA -0.213 51.828 52.037 0.006 0.000 0.770 152 A CB -0.112 18.891 19.000 0.005 0.000 1.008 152 A HN 0.760 nan 8.150 nan 0.000 0.497 153 K N 2.676 123.096 120.400 0.033 0.000 2.316 153 K HA 0.454 4.735 4.320 -0.064 0.000 0.267 153 K C -2.232 174.413 176.600 0.076 0.000 1.025 153 K CA -2.006 54.317 56.287 0.059 0.000 0.896 153 K CB 1.223 33.772 32.500 0.081 0.000 1.124 153 K HN 0.301 nan 8.250 nan 0.000 0.451 154 P HA -0.137 nan 4.420 nan 0.000 0.215 154 P C 0.895 178.265 177.300 0.117 0.000 1.157 154 P CA 1.215 64.360 63.100 0.075 0.000 0.874 154 P CB 0.222 31.954 31.700 0.053 0.000 0.790 155 G N -0.896 107.980 108.800 0.125 0.000 2.625 155 G HA2 -0.176 3.746 3.960 -0.064 0.000 0.214 155 G HA3 -0.176 3.746 3.960 -0.064 0.000 0.214 155 G C 1.257 176.365 174.900 0.347 0.000 1.132 155 G CA 0.186 45.393 45.100 0.179 0.000 0.782 155 G HN 0.243 nan 8.290 nan 0.000 0.538 156 L N -0.548 120.846 121.223 0.286 0.000 2.513 156 L HA 0.341 4.643 4.340 -0.064 0.000 0.222 156 L C 2.397 179.423 176.870 0.261 0.000 1.096 156 L CA 0.898 55.934 54.840 0.327 0.000 0.857 156 L CB 0.205 42.404 42.059 0.233 0.000 1.026 156 L HN 0.180 nan 8.230 nan 0.000 0.469 157 Q N 0.118 120.039 119.800 0.203 0.000 2.167 157 Q HA -0.178 4.123 4.340 -0.064 0.000 0.202 157 Q C 2.038 178.138 176.000 0.167 0.000 0.970 157 Q CA 1.660 57.546 55.803 0.140 0.000 0.855 157 Q CB -0.044 28.753 28.738 0.098 0.000 0.911 157 Q HN 0.433 nan 8.270 nan 0.000 0.438 158 K N -0.975 119.583 120.400 0.263 0.000 2.147 158 K HA -0.104 4.177 4.320 -0.064 0.000 0.205 158 K C 1.857 178.633 176.600 0.294 0.000 1.049 158 K CA 1.314 57.776 56.287 0.292 0.000 0.936 158 K CB 0.013 32.758 32.500 0.408 0.000 0.722 158 K HN 0.091 nan 8.250 nan 0.000 0.446 159 V N 0.614 120.662 119.914 0.223 0.000 2.323 159 V HA -0.207 3.874 4.120 -0.064 0.000 0.244 159 V C 2.232 178.244 176.094 -0.137 0.000 1.041 159 V CA 1.362 63.641 62.300 -0.035 0.000 1.025 159 V CB -0.271 31.561 31.823 0.015 0.000 0.656 159 V HN 0.058 nan 8.190 nan 0.000 0.451 160 V N 0.392 120.292 119.914 -0.022 0.000 2.282 160 V HA -0.315 3.766 4.120 -0.064 0.000 0.249 160 V C 2.334 178.378 176.094 -0.082 0.000 1.057 160 V CA 2.341 64.609 62.300 -0.053 0.000 1.032 160 V CB -0.772 31.053 31.823 0.003 0.000 0.645 160 V HN 0.565 nan 8.190 nan 0.000 0.447 161 D N -0.497 119.890 120.400 -0.022 0.000 2.149 161 D HA -0.143 4.458 4.640 -0.064 0.000 0.198 161 D C 1.907 178.177 176.300 -0.050 0.000 0.990 161 D CA 1.515 55.506 54.000 -0.014 0.000 0.839 161 D CB -0.203 40.618 40.800 0.037 0.000 0.948 161 D HN 0.397 nan 8.370 nan 0.000 0.460 162 V N 0.553 120.416 119.914 -0.084 0.000 3.649 162 V HA 0.041 4.123 4.120 -0.064 0.000 0.275 162 V C 1.946 177.908 176.094 -0.220 0.000 1.281 162 V CA 0.237 62.467 62.300 -0.117 0.000 1.143 162 V CB -0.216 31.552 31.823 -0.093 0.000 0.892 162 V HN 0.131 nan 8.190 nan 0.000 0.441 163 L N 0.903 121.957 121.223 -0.283 0.000 2.191 163 L HA -0.129 4.172 4.340 -0.064 0.000 0.212 163 L C 2.260 178.999 176.870 -0.218 0.000 1.103 163 L CA 1.912 56.540 54.840 -0.353 0.000 0.769 163 L CB -0.608 41.203 42.059 -0.414 0.000 0.908 163 L HN 0.541 nan 8.230 nan 0.000 0.438 164 D N -1.191 119.120 120.400 -0.148 0.000 2.264 164 D HA -0.183 4.419 4.640 -0.064 0.000 0.208 164 D C 1.980 178.223 176.300 -0.094 0.000 0.966 164 D CA 1.155 55.093 54.000 -0.103 0.000 0.864 164 D CB -0.371 40.386 40.800 -0.072 0.000 0.933 164 D HN 0.297 nan 8.370 nan 0.000 0.499 165 S N 0.146 115.784 115.700 -0.104 0.000 2.603 165 S HA 0.018 4.449 4.470 -0.064 0.000 0.220 165 S C 1.240 175.782 174.600 -0.097 0.000 0.967 165 S CA -0.190 57.959 58.200 -0.084 0.000 0.920 165 S CB -0.963 62.196 63.200 -0.069 0.000 0.773 165 S HN 0.590 nan 8.310 nan 0.000 0.529 166 I N -2.475 118.019 120.570 -0.127 0.000 3.083 166 I HA 0.485 4.616 4.170 -0.064 0.000 0.336 166 I C 1.012 177.070 176.117 -0.099 0.000 1.497 166 I CA -0.769 60.462 61.300 -0.116 0.000 0.936 166 I CB 0.412 38.322 38.000 -0.151 0.000 1.671 166 I HN -0.032 nan 8.210 nan 0.000 0.535 167 K N 1.816 122.167 120.400 -0.083 0.000 2.103 167 K HA -0.059 4.222 4.320 -0.064 0.000 0.207 167 K C 0.693 177.268 176.600 -0.041 0.000 1.048 167 K CA 1.917 58.166 56.287 -0.065 0.000 0.930 167 K CB 0.081 32.549 32.500 -0.053 0.000 0.716 167 K HN 0.687 nan 8.250 nan 0.000 0.444 168 T N -1.520 113.012 114.554 -0.037 0.000 2.950 168 T HA 0.238 4.550 4.350 -0.064 0.000 0.288 168 T C -0.635 174.048 174.700 -0.028 0.000 1.035 168 T CA -1.103 60.982 62.100 -0.026 0.000 1.028 168 T CB 1.868 70.720 68.868 -0.026 0.000 1.109 168 T HN 0.089 nan 8.240 nan 0.000 0.514 169 K N 0.136 120.518 120.400 -0.030 0.000 2.472 169 K HA 0.311 4.593 4.320 -0.064 0.000 0.280 169 K C 1.389 177.960 176.600 -0.048 0.000 1.028 169 K CA 1.233 57.492 56.287 -0.046 0.000 1.045 169 K CB -0.694 31.758 32.500 -0.080 0.000 0.902 169 K HN 1.114 nan 8.250 nan 0.000 0.478 170 G N 2.987 111.762 108.800 -0.042 0.000 2.217 170 G HA2 -0.205 3.717 3.960 -0.064 0.000 0.246 170 G HA3 -0.205 3.717 3.960 -0.064 0.000 0.246 170 G C -0.337 174.542 174.900 -0.036 0.000 0.990 170 G CA -0.114 44.963 45.100 -0.039 0.000 0.627 170 G HN 0.539 nan 8.290 nan 0.000 0.522 171 K N 1.595 121.972 120.400 -0.038 0.000 2.350 171 K HA 0.575 4.856 4.320 -0.064 0.000 0.279 171 K C 0.629 177.199 176.600 -0.050 0.000 1.027 171 K CA 0.621 56.882 56.287 -0.043 0.000 0.969 171 K CB 1.331 33.801 32.500 -0.050 0.000 0.954 171 K HN 0.820 nan 8.250 nan 0.000 0.474 172 S N 0.101 115.771 115.700 -0.049 0.000 2.632 172 S HA 0.896 5.327 4.470 -0.064 0.000 0.289 172 S C -1.045 173.522 174.600 -0.055 0.000 1.115 172 S CA -0.913 57.252 58.200 -0.057 0.000 0.889 172 S CB 2.255 65.428 63.200 -0.045 0.000 1.116 172 S HN 0.587 nan 8.310 nan 0.000 0.486 173 A N 0.947 123.731 122.820 -0.059 0.000 2.549 173 A HA 0.686 4.967 4.320 -0.064 0.000 0.297 173 A C -1.481 176.106 177.584 0.004 0.000 1.061 173 A CA -0.852 51.166 52.037 -0.032 0.000 0.690 173 A CB 0.862 19.837 19.000 -0.043 0.000 1.287 173 A HN 0.773 nan 8.150 nan 0.000 0.402 174 D N 0.357 120.774 120.400 0.027 0.000 2.488 174 D HA 0.311 4.912 4.640 -0.064 0.000 0.238 174 D C -0.931 175.459 176.300 0.149 0.000 1.138 174 D CA 1.458 55.488 54.000 0.051 0.000 0.873 174 D CB 0.231 41.047 40.800 0.028 0.000 1.183 174 D HN 0.355 nan 8.370 nan 0.000 0.458 175 F N 1.745 121.644 119.950 -0.085 0.000 2.824 175 F HA 0.097 4.592 4.527 -0.053 0.000 0.368 175 F C -0.184 175.576 175.800 -0.065 0.000 1.398 175 F CA -0.536 57.410 58.000 -0.089 0.000 1.142 175 F CB 0.301 39.208 39.000 -0.155 0.000 1.997 175 F HN 0.149 nan 8.300 nan 0.000 0.598 176 T N -1.402 113.052 114.554 -0.166 0.000 2.874 176 T HA 0.337 4.648 4.350 -0.064 0.000 0.281 176 T C 0.471 175.061 174.700 -0.184 0.000 0.994 176 T CA -0.123 61.893 62.100 -0.139 0.000 1.015 176 T CB 1.119 69.948 68.868 -0.066 0.000 1.028 176 T HN 0.493 nan 8.240 nan 0.000 0.523 177 N N -1.144 117.505 118.700 -0.084 0.000 2.735 177 N HA -0.182 4.520 4.740 -0.064 0.000 0.248 177 N C -1.061 174.421 175.510 -0.045 0.000 1.083 177 N CA 0.423 53.445 53.050 -0.047 0.000 0.703 177 N CB -1.737 36.718 38.487 -0.052 0.000 1.005 177 N HN 0.637 nan 8.380 nan 0.000 0.550 178 F N 1.533 121.370 119.950 -0.188 0.000 2.404 178 F HA 0.365 4.858 4.527 -0.056 0.000 0.345 178 F C 0.198 176.072 175.800 0.125 0.000 1.110 178 F CA -1.105 56.833 58.000 -0.104 0.000 1.130 178 F CB 0.823 39.731 39.000 -0.154 0.000 1.129 178 F HN -0.009 nan 8.300 nan 0.000 0.500 179 D N 8.417 128.379 120.400 -0.730 0.000 2.392 179 D HA 0.319 4.921 4.640 -0.064 0.000 0.228 179 D C -1.961 173.995 176.300 -0.574 0.000 1.074 179 D CA -2.619 51.135 54.000 -0.409 0.000 0.838 179 D CB 1.823 42.477 40.800 -0.244 0.000 1.067 179 D HN 0.273 nan 8.370 nan 0.000 0.511 180 P HA -0.003 nan 4.420 nan 0.000 0.233 180 P C 1.014 178.331 177.300 0.029 0.000 1.167 180 P CA 0.278 63.369 63.100 -0.016 0.000 0.770 180 P CB 0.397 32.059 31.700 -0.062 0.000 0.837 181 R N -0.057 120.476 120.500 0.055 0.000 2.193 181 R HA -0.026 4.276 4.340 -0.064 0.000 0.229 181 R C 2.390 178.696 176.300 0.011 0.000 1.110 181 R CA 1.254 57.398 56.100 0.074 0.000 0.988 181 R CB -1.049 29.278 30.300 0.044 0.000 0.871 181 R HN 0.230 nan 8.270 nan 0.000 0.458 182 G N 0.321 109.093 108.800 -0.045 0.000 2.708 182 G HA2 -0.121 3.800 3.960 -0.064 0.000 0.210 182 G HA3 -0.121 3.800 3.960 -0.064 0.000 0.210 182 G C 1.112 176.046 174.900 0.056 0.000 1.141 182 G CA 0.257 45.349 45.100 -0.013 0.000 0.788 182 G HN 0.201 nan 8.290 nan 0.000 0.531 183 L N -0.252 121.008 121.223 0.062 0.000 2.766 183 L HA 0.400 4.702 4.340 -0.064 0.000 0.242 183 L C 0.504 177.406 176.870 0.053 0.000 1.136 183 L CA -0.275 54.616 54.840 0.085 0.000 0.933 183 L CB 0.215 42.303 42.059 0.049 0.000 1.241 183 L HN 0.030 nan 8.230 nan 0.000 0.522 184 L N 1.592 122.838 121.223 0.038 0.000 2.395 184 L HA 0.328 4.629 4.340 -0.064 0.000 0.269 184 L C -1.798 175.078 176.870 0.011 0.000 1.133 184 L CA -1.773 53.077 54.840 0.016 0.000 0.812 184 L CB 0.408 42.464 42.059 -0.004 0.000 1.125 184 L HN -0.140 nan 8.230 nan 0.000 0.452 185 P HA 0.043 nan 4.420 nan 0.000 0.279 185 P C 0.064 177.353 177.300 -0.019 0.000 1.282 185 P CA -0.463 62.635 63.100 -0.004 0.000 0.788 185 P CB 0.726 32.419 31.700 -0.012 0.000 1.139 186 E N -0.179 120.008 120.200 -0.022 0.000 2.112 186 E HA -0.058 4.254 4.350 -0.064 0.000 0.190 186 E C 0.500 177.074 176.600 -0.043 0.000 0.979 186 E CA 0.400 56.783 56.400 -0.029 0.000 0.814 186 E CB -0.012 29.674 29.700 -0.023 0.000 0.762 186 E HN 0.372 nan 8.360 nan 0.000 0.460 187 S N -0.335 115.330 115.700 -0.057 0.000 2.578 187 S HA 0.290 4.721 4.470 -0.064 0.000 0.283 187 S C 0.337 174.893 174.600 -0.074 0.000 1.195 187 S CA -0.816 57.339 58.200 -0.075 0.000 1.050 187 S CB 1.336 64.470 63.200 -0.110 0.000 1.012 187 S HN 0.321 nan 8.310 nan 0.000 0.511 188 L N 2.508 123.697 121.223 -0.057 0.000 2.872 188 L HA 0.344 4.646 4.340 -0.064 0.000 0.245 188 L C -0.270 176.629 176.870 0.047 0.000 1.211 188 L CA -0.399 54.430 54.840 -0.019 0.000 1.013 188 L CB -0.084 41.964 42.059 -0.018 0.000 1.326 188 L HN 0.579 nan 8.230 nan 0.000 0.525 189 D N 1.135 121.486 120.400 -0.081 0.000 2.423 189 D HA 0.224 4.826 4.640 -0.064 0.000 0.238 189 D C -0.431 175.792 176.300 -0.128 0.000 1.142 189 D CA 0.725 54.627 54.000 -0.164 0.000 0.884 189 D CB 0.743 41.241 40.800 -0.502 0.000 1.199 189 D HN 0.129 nan 8.370 nan 0.000 0.438 190 Y N -1.963 118.269 120.300 -0.113 0.000 2.638 190 Y HA 0.579 5.091 4.550 -0.064 0.000 0.335 190 Y C -1.363 174.490 175.900 -0.079 0.000 1.155 190 Y CA -1.493 56.529 58.100 -0.129 0.000 1.046 190 Y CB 0.940 39.380 38.460 -0.033 0.000 1.303 190 Y HN 0.236 nan 8.280 nan 0.000 0.460 191 W N 0.826 122.376 121.300 0.416 0.000 2.516 191 W HA 0.633 5.254 4.660 -0.065 0.000 0.343 191 W C -0.616 176.143 176.519 0.401 0.000 1.094 191 W CA -0.710 56.825 57.345 0.316 0.000 1.250 191 W CB 2.190 31.803 29.460 0.254 0.000 1.308 191 W HN 0.705 nan 8.180 nan 0.000 0.588 192 T N 2.417 117.313 114.554 0.570 0.000 2.933 192 T HA 0.620 4.931 4.350 -0.064 0.000 0.305 192 T C -1.704 173.255 174.700 0.432 0.000 1.092 192 T CA -0.259 62.106 62.100 0.441 0.000 1.008 192 T CB 1.235 70.312 68.868 0.347 0.000 1.102 192 T HN 0.321 nan 8.240 nan 0.000 0.469 193 Y N 2.115 122.555 120.300 0.233 0.000 2.624 193 Y HA 0.805 5.316 4.550 -0.065 0.000 0.334 193 Y C -3.271 172.767 175.900 0.230 0.000 1.155 193 Y CA -2.703 55.513 58.100 0.192 0.000 1.046 193 Y CB 0.726 39.282 38.460 0.160 0.000 1.316 193 Y HN 0.391 nan 8.280 nan 0.000 0.457 194 P HA 0.537 nan 4.420 nan 0.000 0.292 194 P C -0.471 176.899 177.300 0.116 0.000 1.287 194 P CA 0.331 63.462 63.100 0.051 0.000 0.800 194 P CB 1.969 33.737 31.700 0.113 0.000 0.945 195 G N 1.675 110.545 108.800 0.116 0.000 3.000 195 G HA2 0.633 4.554 3.960 -0.064 0.000 0.170 195 G HA3 0.633 4.554 3.960 -0.064 0.000 0.170 195 G C -0.927 174.152 174.900 0.298 0.000 1.160 195 G CA -0.276 45.009 45.100 0.308 0.000 0.945 195 G HN 0.657 nan 8.290 nan 0.000 0.593 196 S N -1.333 114.628 115.700 0.435 0.000 2.732 196 S HA 0.715 5.147 4.470 -0.064 0.000 0.293 196 S C -0.443 174.380 174.600 0.373 0.000 1.159 196 S CA -0.789 57.583 58.200 0.288 0.000 0.847 196 S CB 0.942 64.257 63.200 0.193 0.000 1.169 196 S HN 0.666 nan 8.310 nan 0.000 0.501 197 L N 1.518 122.861 121.223 0.200 0.000 2.483 197 L HA 0.236 4.537 4.340 -0.064 0.000 0.276 197 L C 1.661 178.671 176.870 0.234 0.000 1.213 197 L CA 0.051 55.018 54.840 0.212 0.000 0.843 197 L CB 0.240 42.342 42.059 0.071 0.000 1.107 197 L HN 1.079 nan 8.230 nan 0.000 0.487 198 T N -3.352 111.392 114.554 0.316 0.000 3.122 198 T HA 0.073 4.385 4.350 -0.064 0.000 0.250 198 T C 0.553 175.373 174.700 0.201 0.000 1.067 198 T CA 0.066 62.320 62.100 0.258 0.000 0.966 198 T CB -0.337 68.683 68.868 0.254 0.000 1.002 198 T HN 0.756 nan 8.240 nan 0.000 0.542 199 T N -1.036 113.500 114.554 -0.030 0.000 2.916 199 T HA 0.640 4.952 4.350 -0.064 0.000 0.292 199 T C -3.384 170.743 174.700 -0.954 0.000 1.055 199 T CA -2.553 59.209 62.100 -0.564 0.000 1.009 199 T CB 1.727 70.368 68.868 -0.379 0.000 1.118 199 T HN -0.229 nan 8.240 nan 0.000 0.497 200 P HA 0.136 nan 4.420 nan 0.000 0.265 200 P C -1.822 174.826 177.300 -1.087 0.000 1.187 200 P CA -0.971 61.018 63.100 -1.853 0.000 0.766 200 P CB 0.014 29.903 31.700 -3.019 0.000 0.820 201 P HA 0.126 nan 4.420 nan 0.000 0.255 201 P C 0.160 177.203 177.300 -0.428 0.000 1.301 201 P CA 0.092 62.779 63.100 -0.688 0.000 0.817 201 P CB -0.084 31.500 31.700 -0.193 0.000 1.259 202 L N -2.632 118.356 121.223 -0.392 0.000 4.001 202 L HA -0.208 4.093 4.340 -0.064 0.000 0.413 202 L C 0.281 177.118 176.870 -0.056 0.000 1.185 202 L CA 0.091 54.825 54.840 -0.177 0.000 0.963 202 L CB -2.191 39.775 42.059 -0.154 0.000 1.976 202 L HN 0.107 nan 8.230 nan 0.000 0.939 203 L N 0.768 121.955 121.223 -0.059 0.000 2.453 203 L HA 0.030 4.331 4.340 -0.064 0.000 0.272 203 L C 1.243 178.117 176.870 0.007 0.000 1.182 203 L CA 0.369 55.193 54.840 -0.028 0.000 0.858 203 L CB 0.311 42.336 42.059 -0.058 0.000 1.120 203 L HN 0.155 nan 8.230 nan 0.000 0.474 204 E N 2.495 122.705 120.200 0.016 0.000 1.979 204 E HA 0.064 4.375 4.350 -0.064 0.000 0.285 204 E C 0.224 176.834 176.600 0.017 0.000 1.188 204 E CA -0.243 56.182 56.400 0.043 0.000 1.214 204 E CB 0.068 29.800 29.700 0.053 0.000 1.210 204 E HN 0.711 nan 8.360 nan 0.000 0.477 205 C N -1.247 118.053 119.300 -0.001 0.000 3.386 205 C HA 0.408 4.830 4.460 -0.064 0.000 0.279 205 C C 0.389 175.360 174.990 -0.032 0.000 1.508 205 C CA -0.645 58.356 59.018 -0.029 0.000 1.801 205 C CB -0.863 26.830 27.740 -0.078 0.000 2.798 205 C HN 0.141 nan 8.230 nan 0.000 0.605 206 V N 2.170 122.052 119.914 -0.054 0.000 2.459 206 V HA 0.457 4.538 4.120 -0.064 0.000 0.295 206 V C 0.109 176.073 176.094 -0.217 0.000 1.029 206 V CA 0.384 62.560 62.300 -0.207 0.000 0.874 206 V CB 1.838 33.412 31.823 -0.415 0.000 0.985 206 V HN 0.443 nan 8.190 nan 0.000 0.438 207 T N 4.743 119.147 114.554 -0.249 0.000 2.727 207 T HA 0.278 4.589 4.350 -0.064 0.000 0.298 207 T C -0.461 174.018 174.700 -0.368 0.000 0.942 207 T CA -0.029 61.930 62.100 -0.234 0.000 0.997 207 T CB 0.016 68.771 68.868 -0.189 0.000 0.917 207 T HN 0.548 nan 8.240 nan 0.000 0.487 208 W N 3.429 124.521 121.300 -0.346 0.000 2.261 208 W HA 0.537 5.157 4.660 -0.068 0.000 0.323 208 W C 0.124 176.523 176.519 -0.199 0.000 1.243 208 W CA -0.733 56.417 57.345 -0.325 0.000 1.210 208 W CB 0.524 29.649 29.460 -0.559 0.000 1.149 208 W HN 0.457 nan 8.180 nan 0.000 0.562 209 I N 4.396 125.016 120.570 0.083 0.000 2.466 209 I HA 0.169 4.300 4.170 -0.064 0.000 0.279 209 I C -0.863 175.327 176.117 0.122 0.000 1.033 209 I CA -0.773 60.542 61.300 0.024 0.000 1.123 209 I CB 0.791 38.636 38.000 -0.257 0.000 1.237 209 I HN -0.079 nan 8.210 nan 0.000 0.460 210 V N 6.895 126.958 119.914 0.249 0.000 2.350 210 V HA 0.359 4.441 4.120 -0.064 0.000 0.276 210 V C 0.393 176.627 176.094 0.234 0.000 1.028 210 V CA -0.560 61.850 62.300 0.182 0.000 0.860 210 V CB 1.553 33.471 31.823 0.159 0.000 0.990 210 V HN 0.485 nan 8.190 nan 0.000 0.453 211 L N 4.634 125.892 121.223 0.059 0.000 2.416 211 L HA 0.272 4.573 4.340 -0.064 0.000 0.272 211 L C 1.725 178.626 176.870 0.050 0.000 1.161 211 L CA -0.048 54.807 54.840 0.024 0.000 0.845 211 L CB 0.536 42.579 42.059 -0.026 0.000 1.119 211 L HN 0.707 nan 8.230 nan 0.000 0.464 212 K N 2.616 122.903 120.400 -0.188 0.000 2.057 212 K HA -0.123 4.158 4.320 -0.064 0.000 0.207 212 K C 0.683 177.278 176.600 -0.008 0.000 1.049 212 K CA 1.135 57.249 56.287 -0.289 0.000 0.931 212 K CB 0.205 32.220 32.500 -0.808 0.000 0.714 212 K HN 0.650 nan 8.250 nan 0.000 0.440 213 E N 2.040 122.200 120.200 -0.067 0.000 2.194 213 E HA 0.162 4.474 4.350 -0.064 0.000 0.284 213 E C -2.396 174.224 176.600 0.034 0.000 1.035 213 E CA -2.699 53.692 56.400 -0.016 0.000 0.836 213 E CB 1.063 30.729 29.700 -0.057 0.000 1.070 213 E HN 0.109 nan 8.360 nan 0.000 0.401 214 P HA 0.123 nan 4.420 nan 0.000 0.274 214 P C -0.308 177.020 177.300 0.047 0.000 1.237 214 P CA -0.155 62.962 63.100 0.027 0.000 0.793 214 P CB 0.477 32.148 31.700 -0.048 0.000 0.977 215 I N -1.790 118.818 120.570 0.064 0.000 2.566 215 I HA 0.595 4.727 4.170 -0.064 0.000 0.303 215 I C 0.059 176.227 176.117 0.084 0.000 0.983 215 I CA -0.812 60.531 61.300 0.072 0.000 1.235 215 I CB 1.622 39.674 38.000 0.087 0.000 1.386 215 I HN 0.259 nan 8.210 nan 0.000 0.494 216 S N 4.611 120.353 115.700 0.069 0.000 2.525 216 S HA 0.799 5.230 4.470 -0.064 0.000 0.290 216 S C -0.315 174.313 174.600 0.046 0.000 1.152 216 S CA -0.509 57.729 58.200 0.063 0.000 1.072 216 S CB 1.660 64.892 63.200 0.053 0.000 1.027 216 S HN 0.983 nan 8.310 nan 0.000 0.500 217 V N -0.043 119.885 119.914 0.024 0.000 3.001 217 V HA 0.899 4.980 4.120 -0.064 0.000 0.314 217 V C 0.095 176.165 176.094 -0.040 0.000 1.099 217 V CA -0.678 61.610 62.300 -0.020 0.000 0.989 217 V CB 1.259 33.036 31.823 -0.077 0.000 1.040 217 V HN 1.201 nan 8.190 nan 0.000 0.434 218 S N 1.270 116.935 115.700 -0.058 0.000 2.617 218 S HA 0.301 4.732 4.470 -0.064 0.000 0.269 218 S C 1.402 175.952 174.600 -0.083 0.000 1.292 218 S CA 0.174 58.342 58.200 -0.053 0.000 1.010 218 S CB 1.189 64.365 63.200 -0.040 0.000 0.944 218 S HN 1.940 nan 8.310 nan 0.000 0.536 219 S N 1.120 116.784 115.700 -0.060 0.000 2.383 219 S HA -0.194 4.238 4.470 -0.064 0.000 0.229 219 S C 1.369 175.916 174.600 -0.088 0.000 1.030 219 S CA 1.405 59.565 58.200 -0.067 0.000 1.002 219 S CB -0.894 62.284 63.200 -0.037 0.000 0.829 219 S HN 0.816 nan 8.310 nan 0.000 0.467 220 E N 1.514 121.669 120.200 -0.074 0.000 2.150 220 E HA -0.073 4.238 4.350 -0.064 0.000 0.193 220 E C 2.407 178.939 176.600 -0.114 0.000 0.985 220 E CA 1.262 57.617 56.400 -0.074 0.000 0.814 220 E CB -0.276 29.393 29.700 -0.050 0.000 0.752 220 E HN 0.692 nan 8.360 nan 0.000 0.466 221 Q N -0.179 119.533 119.800 -0.147 0.000 2.046 221 Q HA -0.112 4.189 4.340 -0.064 0.000 0.200 221 Q C 2.417 178.166 176.000 -0.419 0.000 0.975 221 Q CA 1.774 57.445 55.803 -0.221 0.000 0.836 221 Q CB -0.096 28.521 28.738 -0.201 0.000 0.896 221 Q HN 0.406 nan 8.270 nan 0.000 0.428 222 V N -1.644 117.991 119.914 -0.465 0.000 2.667 222 V HA -0.142 3.940 4.120 -0.064 0.000 0.252 222 V C 2.020 177.906 176.094 -0.346 0.000 1.065 222 V CA 1.037 62.947 62.300 -0.650 0.000 1.083 222 V CB -0.694 30.870 31.823 -0.432 0.000 0.692 222 V HN 0.311 nan 8.190 nan 0.000 0.468 223 L N -0.044 121.066 121.223 -0.189 0.000 2.079 223 L HA -0.195 4.107 4.340 -0.064 0.000 0.210 223 L C 2.839 179.665 176.870 -0.073 0.000 1.081 223 L CA 2.245 57.032 54.840 -0.089 0.000 0.752 223 L CB -0.351 41.671 42.059 -0.061 0.000 0.896 223 L HN 0.383 nan 8.230 nan 0.000 0.433 224 K N -1.037 119.304 120.400 -0.099 0.000 2.148 224 K HA -0.158 4.124 4.320 -0.064 0.000 0.204 224 K C 1.929 178.518 176.600 -0.018 0.000 1.050 224 K CA 0.975 57.228 56.287 -0.056 0.000 0.942 224 K CB -0.093 32.369 32.500 -0.062 0.000 0.724 224 K HN 0.130 nan 8.250 nan 0.000 0.446 225 F N 1.464 121.179 119.950 -0.392 0.000 2.161 225 F HA -0.132 4.364 4.527 -0.052 0.000 0.300 225 F C 1.905 177.499 175.800 -0.343 0.000 1.089 225 F CA 1.201 58.811 58.000 -0.651 0.000 1.282 225 F CB -0.574 37.621 39.000 -1.342 0.000 1.010 225 F HN -0.040 nan 8.300 nan 0.000 0.485 226 R N 0.106 120.643 120.500 0.061 0.000 2.307 226 R HA -0.054 4.248 4.340 -0.064 0.000 0.199 226 R C 1.502 177.877 176.300 0.125 0.000 1.000 226 R CA 0.480 56.714 56.100 0.223 0.000 1.023 226 R CB -0.205 30.205 30.300 0.183 0.000 0.908 226 R HN 0.270 nan 8.270 nan 0.000 0.473 227 K N 0.225 120.656 120.400 0.052 0.000 2.393 227 K HA 0.149 4.430 4.320 -0.064 0.000 0.193 227 K C 0.406 177.010 176.600 0.007 0.000 1.026 227 K CA -0.042 56.257 56.287 0.020 0.000 1.064 227 K CB 0.358 32.852 32.500 -0.009 0.000 0.833 227 K HN 0.039 nan 8.250 nan 0.000 0.521 228 L N 1.294 122.532 121.223 0.025 0.000 2.473 228 L HA -0.001 4.301 4.340 -0.064 0.000 0.265 228 L C 0.164 177.016 176.870 -0.031 0.000 1.243 228 L CA 0.242 55.087 54.840 0.008 0.000 0.822 228 L CB 0.240 42.351 42.059 0.087 0.000 1.101 228 L HN 0.183 nan 8.230 nan 0.000 0.507 229 N N -0.428 118.244 118.700 -0.047 0.000 2.321 229 N HA 0.245 4.947 4.740 -0.064 0.000 0.299 229 N C -0.024 175.455 175.510 -0.051 0.000 1.048 229 N CA -0.684 52.330 53.050 -0.059 0.000 0.836 229 N CB 1.578 40.059 38.487 -0.010 0.000 1.269 229 N HN 0.356 nan 8.380 nan 0.000 0.486 230 F N 0.537 120.497 119.950 0.016 0.000 2.325 230 F HA -0.054 4.414 4.527 -0.099 0.000 0.299 230 F C 1.639 177.389 175.800 -0.083 0.000 1.090 230 F CA 0.348 58.326 58.000 -0.036 0.000 1.392 230 F CB -0.258 38.731 39.000 -0.019 0.000 1.053 230 F HN 0.487 nan 8.300 nan 0.000 0.521 231 N N 0.527 119.301 118.700 0.123 0.000 2.408 231 N HA 0.250 4.951 4.740 -0.064 0.000 0.260 231 N C 0.424 175.928 175.510 -0.010 0.000 1.242 231 N CA 0.057 53.125 53.050 0.030 0.000 0.959 231 N CB 0.736 39.241 38.487 0.031 0.000 1.201 231 N HN 0.065 nan 8.380 nan 0.000 0.511 232 G N -0.840 107.937 108.800 -0.038 0.000 2.476 232 G HA2 0.140 4.062 3.960 -0.064 0.000 0.286 232 G HA3 0.140 4.062 3.960 -0.064 0.000 0.286 232 G C -0.356 174.527 174.900 -0.028 0.000 1.177 232 G CA -0.553 44.522 45.100 -0.041 0.000 0.870 232 G HN 0.748 nan 8.290 nan 0.000 0.528 233 E N -0.365 119.818 120.200 -0.028 0.000 2.502 233 E HA 0.273 4.585 4.350 -0.064 0.000 0.261 233 E C 1.410 177.997 176.600 -0.021 0.000 0.974 233 E CA 1.091 57.478 56.400 -0.023 0.000 0.936 233 E CB -0.020 29.666 29.700 -0.024 0.000 0.926 233 E HN 1.122 nan 8.360 nan 0.000 0.459 234 G N 3.357 112.147 108.800 -0.016 0.000 2.179 234 G HA2 -0.283 3.638 3.960 -0.064 0.000 0.260 234 G HA3 -0.283 3.638 3.960 -0.064 0.000 0.260 234 G C -0.118 174.773 174.900 -0.014 0.000 0.977 234 G CA 0.466 45.557 45.100 -0.015 0.000 0.641 234 G HN 0.594 nan 8.290 nan 0.000 0.533 235 E N 0.900 121.091 120.200 -0.014 0.000 2.222 235 E HA 0.490 4.801 4.350 -0.064 0.000 0.267 235 E C -2.394 174.205 176.600 -0.002 0.000 0.963 235 E CA -2.140 54.252 56.400 -0.013 0.000 0.837 235 E CB 1.356 31.043 29.700 -0.022 0.000 1.183 235 E HN 0.105 nan 8.360 nan 0.000 0.403 236 P HA -0.062 nan 4.420 nan 0.000 0.266 236 P C -0.647 176.669 177.300 0.026 0.000 1.195 236 P CA 0.270 63.378 63.100 0.014 0.000 0.768 236 P CB 0.391 32.101 31.700 0.015 0.000 0.838 237 E N 1.764 121.982 120.200 0.029 0.000 2.257 237 E HA 0.086 4.397 4.350 -0.064 0.000 0.278 237 E C -0.587 176.051 176.600 0.063 0.000 1.049 237 E CA -0.249 56.174 56.400 0.038 0.000 0.876 237 E CB 0.327 30.044 29.700 0.027 0.000 1.035 237 E HN 0.241 nan 8.360 nan 0.000 0.419 238 E N 4.590 124.846 120.200 0.094 0.000 2.218 238 E HA 0.260 4.572 4.350 -0.064 0.000 0.263 238 E C -1.263 175.412 176.600 0.125 0.000 0.879 238 E CA -0.590 55.902 56.400 0.154 0.000 0.762 238 E CB 0.911 30.751 29.700 0.234 0.000 1.166 238 E HN 0.530 nan 8.360 nan 0.000 0.415 239 L N 4.033 125.301 121.223 0.075 0.000 2.426 239 L HA 0.289 4.590 4.340 -0.064 0.000 0.271 239 L C 0.908 177.599 176.870 -0.297 0.000 1.169 239 L CA -0.127 54.691 54.840 -0.037 0.000 0.836 239 L CB 0.560 42.635 42.059 0.027 0.000 1.112 239 L HN 0.567 nan 8.230 nan 0.000 0.465 240 M N 5.776 125.071 119.600 -0.509 0.000 2.557 240 M HA 0.324 4.765 4.480 -0.064 0.000 0.328 240 M C -0.887 175.212 176.300 -0.335 0.000 1.423 240 M CA -0.316 54.351 55.300 -1.055 0.000 1.418 240 M CB -0.158 32.068 32.600 -0.622 0.000 1.381 240 M HN 0.456 nan 8.290 nan 0.000 0.467 241 V N 0.888 120.598 119.914 -0.340 0.000 3.049 241 V HA 0.563 4.645 4.120 -0.064 0.000 0.309 241 V C -0.402 175.660 176.094 -0.053 0.000 1.148 241 V CA -0.944 61.317 62.300 -0.066 0.000 0.990 241 V CB 1.954 33.867 31.823 0.150 0.000 1.039 241 V HN 0.731 nan 8.190 nan 0.000 0.430 242 D N 2.175 122.555 120.400 -0.034 0.000 2.723 242 D HA -0.149 4.453 4.640 -0.064 0.000 0.236 242 D C 0.273 176.304 176.300 -0.448 0.000 1.138 242 D CA 1.380 55.374 54.000 -0.009 0.000 0.676 242 D CB -0.869 39.936 40.800 0.008 0.000 1.069 242 D HN 1.078 nan 8.370 nan 0.000 0.430 243 N N 0.453 118.829 118.700 -0.540 0.000 2.843 243 N HA 0.052 4.753 4.740 -0.064 0.000 0.284 243 N C 0.020 175.238 175.510 -0.487 0.000 1.274 243 N CA -0.494 51.831 53.050 -1.208 0.000 1.045 243 N CB -0.504 37.485 38.487 -0.830 0.000 1.370 243 N HN 0.434 nan 8.380 nan 0.000 0.525 244 W N -0.531 120.658 121.300 -0.184 0.000 2.706 244 W HA 0.559 5.180 4.660 -0.064 0.000 0.346 244 W C -0.392 176.270 176.519 0.239 0.000 1.071 244 W CA -1.112 56.303 57.345 0.118 0.000 1.206 244 W CB 0.757 30.264 29.460 0.079 0.000 1.413 244 W HN -0.120 nan 8.180 nan 0.000 0.542 245 R N 3.039 123.802 120.500 0.438 0.000 2.474 245 R HA 0.449 4.751 4.340 -0.064 0.000 0.295 245 R C -2.228 174.244 176.300 0.286 0.000 0.980 245 R CA -1.558 54.674 56.100 0.220 0.000 0.934 245 R CB 1.425 31.857 30.300 0.220 0.000 1.101 245 R HN 0.121 nan 8.270 nan 0.000 0.469 246 P HA 0.053 nan 4.420 nan 0.000 0.272 246 P C -1.031 176.318 177.300 0.081 0.000 1.240 246 P CA -0.267 62.969 63.100 0.227 0.000 0.791 246 P CB 0.533 32.304 31.700 0.119 0.000 0.978 247 A N 2.091 124.938 122.820 0.045 0.000 2.511 247 A HA 0.136 4.417 4.320 -0.064 0.000 0.242 247 A C 0.348 177.912 177.584 -0.033 0.000 1.069 247 A CA 0.165 52.183 52.037 -0.032 0.000 0.763 247 A CB -0.424 18.545 19.000 -0.050 0.000 1.001 247 A HN 0.423 nan 8.150 nan 0.000 0.498 248 Q N 1.207 120.979 119.800 -0.047 0.000 2.248 248 Q HA 0.489 4.790 4.340 -0.064 0.000 0.263 248 Q C -2.476 173.500 176.000 -0.041 0.000 1.007 248 Q CA -2.058 53.726 55.803 -0.031 0.000 0.877 248 Q CB 0.559 29.294 28.738 -0.006 0.000 1.315 248 Q HN 0.531 nan 8.270 nan 0.000 0.454 249 P HA 0.012 nan 4.420 nan 0.000 0.268 249 P C 0.511 177.793 177.300 -0.030 0.000 1.205 249 P CA -0.239 62.843 63.100 -0.032 0.000 0.771 249 P CB 0.608 32.295 31.700 -0.021 0.000 0.858 250 L N 2.971 124.166 121.223 -0.046 0.000 2.156 250 L HA -0.084 4.217 4.340 -0.064 0.000 0.208 250 L C 1.170 178.037 176.870 -0.005 0.000 1.095 250 L CA 1.476 56.287 54.840 -0.047 0.000 0.770 250 L CB -0.827 41.184 42.059 -0.079 0.000 0.914 250 L HN 0.480 nan 8.230 nan 0.000 0.439 251 K N -0.932 119.466 120.400 -0.003 0.000 1.882 251 K HA -0.403 3.878 4.320 -0.064 0.000 0.199 251 K C 0.644 177.254 176.600 0.017 0.000 1.562 251 K CA 1.691 57.984 56.287 0.010 0.000 0.515 251 K CB -1.419 31.095 32.500 0.022 0.000 0.682 251 K HN 0.410 nan 8.250 nan 0.000 0.843 252 N N 2.100 120.818 118.700 0.030 0.000 2.843 252 N HA 0.011 4.713 4.740 -0.064 0.000 0.284 252 N C -0.746 174.792 175.510 0.048 0.000 1.274 252 N CA -0.031 53.038 53.050 0.033 0.000 1.045 252 N CB 0.141 38.648 38.487 0.033 0.000 1.370 252 N HN 0.154 nan 8.380 nan 0.000 0.525 253 R N 0.129 120.658 120.500 0.049 0.000 2.803 253 R HA 0.317 4.619 4.340 -0.064 0.000 0.276 253 R C -0.861 175.472 176.300 0.055 0.000 0.978 253 R CA -0.692 55.454 56.100 0.077 0.000 0.939 253 R CB 1.919 32.296 30.300 0.128 0.000 1.179 253 R HN 0.208 nan 8.270 nan 0.000 0.472 254 Q N 2.005 121.852 119.800 0.078 0.000 2.322 254 Q HA 0.399 4.700 4.340 -0.064 0.000 0.265 254 Q C -0.796 175.265 176.000 0.101 0.000 0.985 254 Q CA -0.547 55.294 55.803 0.065 0.000 0.849 254 Q CB 1.889 30.663 28.738 0.060 0.000 1.274 254 Q HN 0.486 nan 8.270 nan 0.000 0.449 255 I N 3.338 123.949 120.570 0.068 0.000 2.371 255 I HA 0.234 4.365 4.170 -0.064 0.000 0.290 255 I C 0.031 176.232 176.117 0.140 0.000 1.028 255 I CA -0.121 61.250 61.300 0.119 0.000 1.345 255 I CB 0.787 38.790 38.000 0.006 0.000 1.407 255 I HN 0.274 nan 8.210 nan 0.000 0.501 256 K N 5.035 125.553 120.400 0.195 0.000 2.164 256 K HA 0.773 5.054 4.320 -0.064 0.000 0.258 256 K C -0.736 175.961 176.600 0.163 0.000 0.951 256 K CA -0.659 55.704 56.287 0.126 0.000 0.844 256 K CB 2.238 34.785 32.500 0.077 0.000 1.099 256 K HN 0.679 nan 8.250 nan 0.000 0.435 257 A N 0.740 123.568 122.820 0.015 0.000 2.337 257 A HA 0.298 4.580 4.320 -0.064 0.000 0.329 257 A C 0.588 177.959 177.584 -0.354 0.000 1.146 257 A CA -0.638 51.279 52.037 -0.200 0.000 0.800 257 A CB 1.097 19.851 19.000 -0.409 0.000 1.220 257 A HN 0.766 nan 8.150 nan 0.000 0.472 258 S N 0.636 116.048 115.700 -0.481 0.000 2.593 258 S HA 0.344 4.776 4.470 -0.064 0.000 0.217 258 S C 0.059 174.679 174.600 0.035 0.000 0.966 258 S CA 0.248 58.193 58.200 -0.425 0.000 0.914 258 S CB -0.855 61.715 63.200 -1.050 0.000 0.776 258 S HN 1.239 nan 8.310 nan 0.000 0.523 259 F N 0.139 120.100 119.950 0.018 0.000 2.626 259 F HA 0.865 5.353 4.527 -0.065 0.000 0.311 259 F C -0.849 174.908 175.800 -0.071 0.000 1.088 259 F CA -1.454 56.530 58.000 -0.026 0.000 0.949 259 F CB 1.106 40.004 39.000 -0.170 0.000 1.322 259 F HN 0.067 nan 8.300 nan 0.000 0.461 260 K N 0.000 120.238 120.400 -0.270 0.000 2.780 260 K HA 0.000 4.281 4.320 -0.064 0.000 0.191 260 K CA 0.000 56.041 56.287 -0.409 0.000 0.838 260 K CB 0.000 31.966 32.500 -0.890 0.000 1.064 260 K HN 0.000 nan 8.250 nan 0.000 0.543