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 1ray_1_A DATA FIRST_RESID 3 DATA SEQUENCE HHWGYGKHNG PEHWHKDFPI AKGERQSPVD IDTHTAKYDP SLKPLSVSYD DATA SEQUENCE QATSLRILNN GHAFNVEFDD SQDKAVLKGG PLDGTYRLIQ FHFHWGSLDG DATA SEQUENCE QGSEHTVDKK KYAAELHLVH WNTXKYGDFG KAVQQPDGLA VLGIFLKVGS DATA SEQUENCE AKPGLQKVVD VLDSIKTKGK SADFTNFDPR GLLPESLDYW TYPGSLTTPP DATA SEQUENCE LLECVTWIVL KEPISVSSEQ VLKFRKLNFN GEGEPEELMV DNWRPAQPLK DATA SEQUENCE NRQIKASFK 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 0.000 175.411 175.328 0.138 0.000 0.993 3 H CA 0.000 56.061 56.048 0.022 0.000 1.023 3 H CB 0.000 29.763 29.762 0.001 0.000 1.292 4 H N 1.504 120.369 119.070 -0.341 0.000 2.505 4 H HA 0.166 4.691 4.556 -0.052 0.000 0.351 4 H C -0.066 175.224 175.328 -0.063 0.000 1.151 4 H CA -0.046 55.880 56.048 -0.204 0.000 1.339 4 H CB 0.136 29.774 29.762 -0.208 0.000 1.483 4 H HN 0.492 nan 8.280 nan 0.000 0.558 5 W N 2.487 123.679 121.300 -0.180 0.000 2.137 5 W HA 0.461 5.114 4.660 -0.012 0.000 0.344 5 W C -0.399 176.018 176.519 -0.171 0.000 1.286 5 W CA -0.047 57.171 57.345 -0.213 0.000 1.240 5 W CB -0.129 28.924 29.460 -0.680 0.000 1.141 5 W HN 0.644 nan 8.180 nan 0.000 0.579 6 G N 1.538 110.431 108.800 0.154 0.000 2.529 6 G HA2 0.334 4.264 3.960 -0.050 0.000 0.238 6 G HA3 0.334 4.264 3.960 -0.050 0.000 0.238 6 G C -1.801 173.026 174.900 -0.121 0.000 1.207 6 G CA -0.665 44.340 45.100 -0.158 0.000 0.928 6 G HN 0.458 nan 8.290 nan 0.000 0.495 7 Y N 0.942 121.192 120.300 -0.083 0.000 2.707 7 Y HA 0.492 5.005 4.550 -0.062 0.000 0.249 7 Y C 1.424 177.246 175.900 -0.130 0.000 1.166 7 Y CA -0.302 57.761 58.100 -0.061 0.000 1.184 7 Y CB 0.939 39.363 38.460 -0.061 0.000 1.240 7 Y HN 0.664 nan 8.280 nan 0.000 0.547 8 G N 0.131 108.914 108.800 -0.028 0.000 2.557 8 G HA2 0.173 4.103 3.960 -0.050 0.000 0.292 8 G HA3 0.173 4.103 3.960 -0.050 0.000 0.292 8 G C 0.880 175.754 174.900 -0.043 0.000 1.237 8 G CA -0.347 44.738 45.100 -0.026 0.000 0.978 8 G HN 0.120 nan 8.290 nan 0.000 0.498 9 K N -0.932 119.415 120.400 -0.088 0.000 2.097 9 K HA -0.114 4.176 4.320 -0.050 0.000 0.206 9 K C 1.946 178.375 176.600 -0.286 0.000 1.049 9 K CA 1.876 58.039 56.287 -0.207 0.000 0.933 9 K CB -0.412 31.882 32.500 -0.344 0.000 0.717 9 K HN 0.647 nan 8.250 nan 0.000 0.442 10 H N -1.203 117.832 119.070 -0.058 0.000 2.563 10 H HA 0.142 4.666 4.556 -0.052 0.000 0.264 10 H C 0.273 175.292 175.328 -0.515 0.000 0.957 10 H CA 0.850 56.750 56.048 -0.248 0.000 1.173 10 H CB 0.226 29.907 29.762 -0.135 0.000 1.420 10 H HN 0.418 nan 8.280 nan 0.000 0.551 11 N N -0.491 118.124 118.700 -0.143 0.000 2.167 11 N HA 0.093 4.803 4.740 -0.050 0.000 0.234 11 N C 0.641 176.265 175.510 0.190 0.000 1.312 11 N CA 0.174 53.221 53.050 -0.006 0.000 0.861 11 N CB -0.062 38.470 38.487 0.075 0.000 1.217 11 N HN 0.138 nan 8.380 nan 0.000 0.504 12 G N 1.341 110.200 108.800 0.098 0.000 2.653 12 G HA2 0.282 4.212 3.960 -0.050 0.000 0.265 12 G HA3 0.282 4.212 3.960 -0.050 0.000 0.265 12 G C -1.442 173.133 174.900 -0.543 0.000 1.237 12 G CA -1.030 44.016 45.100 -0.089 0.000 0.946 12 G HN -0.062 nan 8.290 nan 0.000 0.522 13 P HA -0.138 nan 4.420 nan 0.000 0.217 13 P C 1.515 178.321 177.300 -0.824 0.000 1.148 13 P CA 1.099 63.196 63.100 -1.672 0.000 0.834 13 P CB 0.240 31.229 31.700 -1.186 0.000 0.783 14 E N -1.851 118.089 120.200 -0.433 0.000 2.409 14 E HA -0.141 4.179 4.350 -0.050 0.000 0.198 14 E C 1.501 178.007 176.600 -0.156 0.000 1.024 14 E CA 0.881 57.124 56.400 -0.262 0.000 0.861 14 E CB -0.573 28.963 29.700 -0.273 0.000 0.788 14 E HN 0.555 nan 8.360 nan 0.000 0.521 15 H N -2.211 116.836 119.070 -0.039 0.000 2.740 15 H HA 0.017 4.544 4.556 -0.048 0.000 0.265 15 H C 1.238 176.668 175.328 0.171 0.000 0.978 15 H CA -0.127 55.971 56.048 0.084 0.000 1.198 15 H CB 0.205 30.024 29.762 0.096 0.000 1.467 15 H HN 0.196 nan 8.280 nan 0.000 0.511 16 W N 1.988 123.391 121.300 0.172 0.000 2.325 16 W HA -0.183 4.447 4.660 -0.049 0.000 0.299 16 W C 2.428 179.028 176.519 0.134 0.000 1.215 16 W CA 1.517 58.955 57.345 0.154 0.000 1.244 16 W CB -1.331 28.163 29.460 0.057 0.000 1.140 16 W HN 0.585 nan 8.180 nan 0.000 0.523 17 H N -0.682 118.566 119.070 0.298 0.000 2.460 17 H HA -0.099 4.428 4.556 -0.049 0.000 0.297 17 H C 1.883 177.281 175.328 0.116 0.000 1.103 17 H CA 1.991 58.146 56.048 0.177 0.000 1.292 17 H CB -0.719 29.099 29.762 0.094 0.000 1.376 17 H HN 0.054 nan 8.280 nan 0.000 0.531 18 K N 0.084 120.172 120.400 -0.521 0.000 2.057 18 K HA -0.119 4.171 4.320 -0.050 0.000 0.207 18 K C 1.331 177.814 176.600 -0.195 0.000 1.049 18 K CA 1.581 57.670 56.287 -0.331 0.000 0.931 18 K CB 0.110 32.438 32.500 -0.287 0.000 0.714 18 K HN 0.459 nan 8.250 nan 0.000 0.440 19 D N -0.852 119.413 120.400 -0.225 0.000 2.301 19 D HA 0.024 4.634 4.640 -0.050 0.000 0.206 19 D C -0.255 175.482 176.300 -0.937 0.000 0.979 19 D CA 0.730 54.395 54.000 -0.558 0.000 0.874 19 D CB 0.457 40.883 40.800 -0.622 0.000 0.968 19 D HN 0.037 nan 8.370 nan 0.000 0.510 20 F N 0.104 120.061 119.950 0.012 0.000 2.686 20 F HA 0.306 4.802 4.527 -0.051 0.000 0.365 20 F C -1.907 173.919 175.800 0.044 0.000 1.196 20 F CA -2.019 55.976 58.000 -0.007 0.000 1.198 20 F CB 1.852 40.798 39.000 -0.090 0.000 1.454 20 F HN -0.251 nan 8.300 nan 0.000 0.539 21 P HA -0.170 nan 4.420 nan 0.000 0.221 21 P C 1.988 179.369 177.300 0.135 0.000 1.145 21 P CA 1.218 64.394 63.100 0.127 0.000 0.795 21 P CB 0.422 32.164 31.700 0.070 0.000 0.775 22 I N -1.016 119.636 120.570 0.136 0.000 2.916 22 I HA -0.208 3.932 4.170 -0.050 0.000 0.267 22 I C 1.823 178.012 176.117 0.120 0.000 1.263 22 I CA 0.579 61.943 61.300 0.108 0.000 1.471 22 I CB -0.169 37.882 38.000 0.085 0.000 1.089 22 I HN -0.079 nan 8.210 nan 0.000 0.468 23 A N 0.652 123.575 122.820 0.172 0.000 2.024 23 A HA -0.200 4.090 4.320 -0.050 0.000 0.220 23 A C 1.835 179.491 177.584 0.119 0.000 1.164 23 A CA 1.369 53.513 52.037 0.177 0.000 0.643 23 A CB -0.302 18.863 19.000 0.275 0.000 0.806 23 A HN 0.450 nan 8.150 nan 0.000 0.451 24 K N 0.258 120.718 120.400 0.099 0.000 2.675 24 K HA 0.251 4.542 4.320 -0.050 0.000 0.213 24 K C 0.749 177.376 176.600 0.046 0.000 1.074 24 K CA 0.134 56.449 56.287 0.046 0.000 1.172 24 K CB 0.389 32.898 32.500 0.016 0.000 0.927 24 K HN 0.354 nan 8.250 nan 0.000 0.471 25 G N 0.963 109.799 108.800 0.060 0.000 2.621 25 G HA2 -0.017 3.913 3.960 -0.050 0.000 0.271 25 G HA3 -0.017 3.913 3.960 -0.050 0.000 0.271 25 G C 0.550 175.481 174.900 0.051 0.000 1.236 25 G CA -0.372 44.761 45.100 0.055 0.000 0.958 25 G HN 0.101 nan 8.290 nan 0.000 0.512 26 E N -0.660 119.571 120.200 0.051 0.000 2.481 26 E HA -0.018 4.302 4.350 -0.050 0.000 0.195 26 E C 1.343 177.987 176.600 0.074 0.000 1.047 26 E CA 0.316 56.747 56.400 0.053 0.000 0.867 26 E CB 0.279 30.007 29.700 0.046 0.000 0.858 26 E HN 0.653 nan 8.360 nan 0.000 0.513 27 R N 0.246 120.800 120.500 0.090 0.000 2.647 27 R HA 0.243 4.553 4.340 -0.050 0.000 0.295 27 R C -0.187 176.210 176.300 0.161 0.000 1.267 27 R CA -0.422 55.757 56.100 0.131 0.000 1.386 27 R CB 0.283 30.660 30.300 0.128 0.000 1.309 27 R HN -0.250 nan 8.270 nan 0.000 0.692 28 Q N 0.869 120.752 119.800 0.139 0.000 2.299 28 Q HA 0.389 4.700 4.340 -0.050 0.000 0.246 28 Q C -0.480 175.618 176.000 0.164 0.000 0.935 28 Q CA -0.088 55.797 55.803 0.137 0.000 0.887 28 Q CB 2.080 30.875 28.738 0.095 0.000 1.223 28 Q HN 0.341 nan 8.270 nan 0.000 0.439 29 S N 2.409 118.204 115.700 0.159 0.000 2.600 29 S HA 0.661 5.101 4.470 -0.050 0.000 0.300 29 S C -2.338 172.247 174.600 -0.026 0.000 1.087 29 S CA -1.138 57.113 58.200 0.085 0.000 0.965 29 S CB 2.050 65.330 63.200 0.134 0.000 1.089 29 S HN 0.447 nan 8.310 nan 0.000 0.496 30 P HA 0.477 nan 4.420 nan 0.000 0.282 30 P C -0.921 176.210 177.300 -0.282 0.000 1.287 30 P CA -0.430 62.333 63.100 -0.562 0.000 0.792 30 P CB 0.637 31.834 31.700 -0.839 0.000 1.163 31 V N -3.916 115.832 119.914 -0.276 0.000 3.141 31 V HA 0.568 4.658 4.120 -0.050 0.000 0.312 31 V C -0.795 175.221 176.094 -0.131 0.000 1.157 31 V CA -1.088 61.088 62.300 -0.208 0.000 1.041 31 V CB 1.509 33.111 31.823 -0.369 0.000 1.071 31 V HN 0.420 nan 8.190 nan 0.000 0.441 32 D N 0.993 121.310 120.400 -0.138 0.000 2.277 32 D HA 0.419 5.029 4.640 -0.050 0.000 0.249 32 D C -0.299 175.888 176.300 -0.188 0.000 1.134 32 D CA -0.140 53.788 54.000 -0.121 0.000 0.863 32 D CB 0.863 41.602 40.800 -0.101 0.000 1.143 32 D HN 0.640 nan 8.370 nan 0.000 0.458 33 I N 3.487 123.916 120.570 -0.235 0.000 2.291 33 I HA 0.105 4.245 4.170 -0.050 0.000 0.292 33 I C 0.027 175.938 176.117 -0.344 0.000 1.064 33 I CA -0.471 60.589 61.300 -0.401 0.000 1.269 33 I CB 0.721 38.292 38.000 -0.714 0.000 1.418 33 I HN 0.378 nan 8.210 nan 0.000 0.485 34 D N 5.058 125.304 120.400 -0.257 0.000 2.365 34 D HA 0.025 4.635 4.640 -0.050 0.000 0.237 34 D C 1.423 177.618 176.300 -0.176 0.000 1.190 34 D CA -0.333 53.573 54.000 -0.156 0.000 0.867 34 D CB 1.204 41.955 40.800 -0.082 0.000 1.050 34 D HN 0.637 nan 8.370 nan 0.000 0.491 35 T N 1.232 115.658 114.554 -0.214 0.000 2.962 35 T HA -0.166 4.154 4.350 -0.050 0.000 0.270 35 T C 1.290 175.870 174.700 -0.199 0.000 1.088 35 T CA 0.991 62.979 62.100 -0.188 0.000 1.127 35 T CB -0.251 68.533 68.868 -0.140 0.000 0.883 35 T HN 0.481 nan 8.240 nan 0.000 0.493 36 H N -0.033 119.051 119.070 0.023 0.000 2.563 36 H HA 0.243 4.769 4.556 -0.049 0.000 0.264 36 H C 1.715 177.050 175.328 0.012 0.000 0.957 36 H CA 0.969 57.031 56.048 0.024 0.000 1.173 36 H CB 0.256 30.025 29.762 0.012 0.000 1.420 36 H HN 0.403 nan 8.280 nan 0.000 0.551 37 T N 0.210 114.813 114.554 0.081 0.000 3.014 37 T HA 0.266 4.586 4.350 -0.050 0.000 0.250 37 T C 0.991 175.705 174.700 0.024 0.000 1.060 37 T CA 0.084 62.209 62.100 0.042 0.000 1.040 37 T CB 0.120 69.000 68.868 0.020 0.000 0.971 37 T HN 0.298 nan 8.240 nan 0.000 0.497 38 A N 2.089 124.919 122.820 0.017 0.000 2.477 38 A HA 0.408 4.699 4.320 -0.050 0.000 0.246 38 A C 0.413 178.030 177.584 0.055 0.000 1.078 38 A CA -0.015 52.050 52.037 0.045 0.000 0.770 38 A CB 0.226 19.293 19.000 0.112 0.000 1.011 38 A HN -0.007 nan 8.150 nan 0.000 0.494 39 K N 2.257 122.689 120.400 0.052 0.000 2.248 39 K HA 0.180 4.470 4.320 -0.050 0.000 0.281 39 K C -0.998 175.617 176.600 0.025 0.000 1.054 39 K CA -0.401 55.910 56.287 0.040 0.000 0.903 39 K CB 0.482 32.996 32.500 0.024 0.000 1.077 39 K HN 0.643 nan 8.250 nan 0.000 0.474 40 Y N 3.238 123.480 120.300 -0.096 0.000 2.544 40 Y HA 0.038 4.558 4.550 -0.050 0.000 0.330 40 Y C -0.243 175.603 175.900 -0.090 0.000 1.136 40 Y CA -0.072 57.938 58.100 -0.150 0.000 1.417 40 Y CB 0.481 38.848 38.460 -0.154 0.000 1.229 40 Y HN 0.476 nan 8.280 nan 0.000 0.532 41 D N 9.073 129.061 120.400 -0.688 0.000 2.446 41 D HA 0.282 4.892 4.640 -0.050 0.000 0.251 41 D C -2.197 173.643 176.300 -0.766 0.000 1.137 41 D CA -2.487 51.175 54.000 -0.563 0.000 0.890 41 D CB 1.591 42.245 40.800 -0.244 0.000 1.071 41 D HN 0.367 nan 8.370 nan 0.000 0.528 42 P HA -0.084 nan 4.420 nan 0.000 0.234 42 P C 0.991 178.156 177.300 -0.225 0.000 1.167 42 P CA 0.526 63.315 63.100 -0.519 0.000 0.763 42 P CB 0.181 31.733 31.700 -0.246 0.000 0.835 43 S N -1.417 114.168 115.700 -0.192 0.000 2.558 43 S HA 0.068 4.508 4.470 -0.050 0.000 0.217 43 S C 0.816 175.376 174.600 -0.066 0.000 0.975 43 S CA -0.304 57.839 58.200 -0.095 0.000 0.912 43 S CB -0.894 62.263 63.200 -0.071 0.000 0.776 43 S HN 0.028 nan 8.310 nan 0.000 0.526 44 L N 2.492 123.661 121.223 -0.090 0.000 2.367 44 L HA 0.322 4.632 4.340 -0.050 0.000 0.275 44 L C 0.348 177.228 176.870 0.017 0.000 1.129 44 L CA -0.313 54.520 54.840 -0.011 0.000 0.839 44 L CB 0.781 42.834 42.059 -0.009 0.000 1.133 44 L HN 0.167 nan 8.230 nan 0.000 0.453 45 K N 3.982 124.415 120.400 0.056 0.000 2.126 45 K HA 0.366 4.656 4.320 -0.050 0.000 0.257 45 K C -2.297 174.375 176.600 0.121 0.000 1.007 45 K CA -1.668 54.652 56.287 0.055 0.000 0.928 45 K CB 0.388 32.904 32.500 0.026 0.000 1.013 45 K HN 0.276 nan 8.250 nan 0.000 0.473 46 P HA 0.054 nan 4.420 nan 0.000 0.272 46 P C -0.486 176.846 177.300 0.053 0.000 1.223 46 P CA -0.131 63.036 63.100 0.112 0.000 0.784 46 P CB 0.465 32.192 31.700 0.045 0.000 0.923 47 L N 1.044 122.287 121.223 0.035 0.000 2.452 47 L HA 0.246 4.556 4.340 -0.050 0.000 0.267 47 L C 0.873 177.673 176.870 -0.116 0.000 1.188 47 L CA 0.294 55.061 54.840 -0.121 0.000 0.821 47 L CB 0.526 42.459 42.059 -0.209 0.000 1.102 47 L HN 0.360 nan 8.230 nan 0.000 0.470 48 S N 1.650 117.255 115.700 -0.158 0.000 2.669 48 S HA 0.491 4.931 4.470 -0.050 0.000 0.315 48 S C -0.792 173.674 174.600 -0.224 0.000 1.106 48 S CA -0.602 57.507 58.200 -0.151 0.000 1.107 48 S CB 0.859 63.992 63.200 -0.113 0.000 0.990 48 S HN 0.262 nan 8.310 nan 0.000 0.471 49 V N 5.145 124.895 119.914 -0.274 0.000 2.313 49 V HA 0.447 4.537 4.120 -0.050 0.000 0.278 49 V C -0.255 175.608 176.094 -0.386 0.000 1.017 49 V CA -0.612 61.406 62.300 -0.470 0.000 0.823 49 V CB 1.308 32.779 31.823 -0.588 0.000 1.010 49 V HN 0.867 nan 8.190 nan 0.000 0.443 50 S N 5.247 120.783 115.700 -0.273 0.000 2.516 50 S HA 0.456 4.896 4.470 -0.050 0.000 0.268 50 S C -0.264 174.384 174.600 0.080 0.000 1.251 50 S CA -0.442 57.703 58.200 -0.092 0.000 1.153 50 S CB 0.188 63.367 63.200 -0.035 0.000 1.009 50 S HN 0.634 nan 8.310 nan 0.000 0.479 51 Y N 1.868 122.152 120.300 -0.026 0.000 2.584 51 Y HA 0.129 4.651 4.550 -0.047 0.000 0.254 51 Y C 1.623 177.520 175.900 -0.006 0.000 1.177 51 Y CA -1.537 56.549 58.100 -0.023 0.000 1.216 51 Y CB -0.250 38.190 38.460 -0.034 0.000 1.172 51 Y HN 0.587 nan 8.280 nan 0.000 0.529 52 D N -0.819 119.661 120.400 0.133 0.000 2.310 52 D HA -0.155 4.455 4.640 -0.050 0.000 0.212 52 D C 0.847 177.190 176.300 0.072 0.000 0.965 52 D CA 0.953 54.999 54.000 0.078 0.000 0.879 52 D CB 0.076 40.900 40.800 0.041 0.000 0.921 52 D HN 0.323 nan 8.370 nan 0.000 0.510 53 Q N 0.115 119.965 119.800 0.084 0.000 2.179 53 Q HA 0.333 4.643 4.340 -0.050 0.000 0.213 53 Q C 0.319 176.375 176.000 0.094 0.000 0.833 53 Q CA -0.255 55.592 55.803 0.073 0.000 0.990 53 Q CB 1.179 29.951 28.738 0.057 0.000 1.132 53 Q HN 0.265 nan 8.270 nan 0.000 0.493 54 A N 1.392 124.280 122.820 0.114 0.000 2.587 54 A HA 0.116 4.406 4.320 -0.050 0.000 0.235 54 A C 0.124 177.844 177.584 0.227 0.000 1.044 54 A CA 0.753 52.888 52.037 0.162 0.000 0.754 54 A CB 0.160 19.238 19.000 0.129 0.000 0.968 54 A HN 0.073 nan 8.150 nan 0.000 0.509 55 T N 2.835 117.570 114.554 0.302 0.000 2.977 55 T HA 0.445 4.766 4.350 -0.050 0.000 0.346 55 T C 0.219 175.001 174.700 0.137 0.000 1.140 55 T CA -0.014 62.197 62.100 0.185 0.000 1.040 55 T CB 0.330 69.269 68.868 0.118 0.000 1.046 55 T HN 0.914 nan 8.240 nan 0.000 0.494 56 S N 3.036 118.692 115.700 -0.073 0.000 2.617 56 S HA 0.595 5.035 4.470 -0.050 0.000 0.269 56 S C 0.868 175.333 174.600 -0.226 0.000 1.292 56 S CA -0.893 56.996 58.200 -0.518 0.000 1.010 56 S CB 1.185 64.036 63.200 -0.582 0.000 0.944 56 S HN 0.553 nan 8.310 nan 0.000 0.536 57 L N -0.159 120.931 121.223 -0.223 0.000 2.663 57 L HA 0.489 4.799 4.340 -0.050 0.000 0.218 57 L C 1.116 177.960 176.870 -0.043 0.000 1.043 57 L CA 0.050 54.833 54.840 -0.095 0.000 0.876 57 L CB 0.224 42.244 42.059 -0.066 0.000 1.263 57 L HN 0.681 nan 8.230 nan 0.000 0.486 58 R N -0.271 120.195 120.500 -0.057 0.000 2.716 58 R HA 0.556 4.866 4.340 -0.050 0.000 0.271 58 R C -2.013 174.234 176.300 -0.089 0.000 1.028 58 R CA -0.580 55.510 56.100 -0.018 0.000 0.883 58 R CB 2.810 33.081 30.300 -0.048 0.000 1.250 58 R HN -0.038 nan 8.270 nan 0.000 0.465 59 I N 3.322 123.821 120.570 -0.117 0.000 2.545 59 I HA 0.506 4.646 4.170 -0.050 0.000 0.292 59 I C -1.804 174.225 176.117 -0.147 0.000 1.040 59 I CA -1.051 60.099 61.300 -0.248 0.000 1.068 59 I CB 1.774 39.433 38.000 -0.568 0.000 1.251 59 I HN 0.589 nan 8.210 nan 0.000 0.424 60 L N 7.645 128.813 121.223 -0.091 0.000 2.422 60 L HA 0.555 4.865 4.340 -0.050 0.000 0.264 60 L C -1.393 175.482 176.870 0.007 0.000 0.984 60 L CA -0.340 54.471 54.840 -0.048 0.000 0.819 60 L CB 1.894 43.927 42.059 -0.042 0.000 1.330 60 L HN 0.605 nan 8.230 nan 0.000 0.410 61 N N 2.450 121.148 118.700 -0.003 0.000 2.439 61 N HA 0.205 4.916 4.740 -0.050 0.000 0.249 61 N C -0.289 175.217 175.510 -0.006 0.000 1.003 61 N CA -0.260 52.805 53.050 0.024 0.000 0.942 61 N CB 0.711 39.196 38.487 -0.003 0.000 1.115 61 N HN 0.790 nan 8.380 nan 0.000 0.505 62 N N 3.087 121.787 118.700 0.001 0.000 2.230 62 N HA 0.156 4.866 4.740 -0.050 0.000 0.202 62 N C 1.033 176.432 175.510 -0.186 0.000 1.119 62 N CA 0.409 53.441 53.050 -0.032 0.000 0.851 62 N CB 0.108 38.621 38.487 0.044 0.000 0.990 62 N HN 0.642 nan 8.380 nan 0.000 0.497 63 G N -0.196 108.483 108.800 -0.202 0.000 2.217 63 G HA2 -0.308 3.622 3.960 -0.050 0.000 0.246 63 G HA3 -0.308 3.622 3.960 -0.050 0.000 0.246 63 G C 0.511 175.130 174.900 -0.467 0.000 0.990 63 G CA 0.527 45.405 45.100 -0.370 0.000 0.627 63 G HN 0.619 nan 8.290 nan 0.000 0.522 64 H N -0.255 118.904 119.070 0.149 0.000 3.457 64 H HA 0.706 5.272 4.556 0.016 0.000 0.255 64 H C 1.016 176.449 175.328 0.176 0.000 1.082 64 H CA 0.907 57.119 56.048 0.273 0.000 1.189 64 H CB 0.941 30.842 29.762 0.233 0.000 1.511 64 H HN 1.084 nan 8.280 nan 0.000 0.527 65 A N 0.560 123.478 122.820 0.163 0.000 2.552 65 A HA 0.508 4.799 4.320 -0.050 0.000 0.308 65 A C -1.864 175.830 177.584 0.184 0.000 1.114 65 A CA -0.814 51.296 52.037 0.121 0.000 0.610 65 A CB 0.335 19.313 19.000 -0.036 0.000 1.402 65 A HN 0.191 nan 8.150 nan 0.000 0.563 66 F N 0.316 120.346 119.950 0.133 0.000 2.493 66 F HA 0.747 5.231 4.527 -0.070 0.000 0.329 66 F C -0.601 175.200 175.800 0.001 0.000 1.126 66 F CA -0.819 57.179 58.000 -0.002 0.000 0.937 66 F CB 1.154 40.087 39.000 -0.111 0.000 1.146 66 F HN 0.483 nan 8.300 nan 0.000 0.442 67 N N 2.478 121.202 118.700 0.040 0.000 2.399 67 N HA 0.581 5.291 4.740 -0.050 0.000 0.295 67 N C -1.536 173.860 175.510 -0.190 0.000 1.048 67 N CA -1.014 51.993 53.050 -0.072 0.000 0.886 67 N CB 2.599 41.057 38.487 -0.048 0.000 1.185 67 N HN 0.433 nan 8.380 nan 0.000 0.487 68 V N 2.212 121.862 119.914 -0.439 0.000 2.370 68 V HA 0.222 4.312 4.120 -0.050 0.000 0.279 68 V C -0.086 175.780 176.094 -0.380 0.000 1.029 68 V CA -0.469 61.476 62.300 -0.592 0.000 0.870 68 V CB 1.057 32.207 31.823 -1.123 0.000 0.984 68 V HN 0.669 nan 8.190 nan 0.000 0.451 69 E N 3.760 123.789 120.200 -0.286 0.000 2.214 69 E HA 0.663 4.983 4.350 -0.050 0.000 0.274 69 E C -1.424 175.014 176.600 -0.271 0.000 0.977 69 E CA -0.432 55.896 56.400 -0.121 0.000 0.827 69 E CB 2.004 31.651 29.700 -0.088 0.000 1.130 69 E HN 0.492 nan 8.360 nan 0.000 0.394 70 F N 0.389 120.328 119.950 -0.018 0.000 2.579 70 F HA 0.187 4.685 4.527 -0.049 0.000 0.324 70 F C 0.148 175.968 175.800 0.034 0.000 1.058 70 F CA -1.088 56.921 58.000 0.016 0.000 0.944 70 F CB 1.294 40.298 39.000 0.006 0.000 1.245 70 F HN 0.289 nan 8.300 nan 0.000 0.477 71 D N 1.552 122.084 120.400 0.220 0.000 2.338 71 D HA 0.077 4.687 4.640 -0.050 0.000 0.255 71 D C -0.025 176.390 176.300 0.191 0.000 1.237 71 D CA -0.044 54.052 54.000 0.158 0.000 0.883 71 D CB 0.426 41.297 40.800 0.118 0.000 1.087 71 D HN 0.532 nan 8.370 nan 0.000 0.485 72 D N 1.048 121.577 120.400 0.215 0.000 2.559 72 D HA -0.052 4.558 4.640 -0.050 0.000 0.234 72 D C 0.845 177.310 176.300 0.276 0.000 1.226 72 D CA -0.196 53.962 54.000 0.264 0.000 0.830 72 D CB -0.348 40.730 40.800 0.464 0.000 1.028 72 D HN 0.198 nan 8.370 nan 0.000 0.492 73 S N -1.032 114.781 115.700 0.189 0.000 2.561 73 S HA 0.025 4.465 4.470 -0.050 0.000 0.225 73 S C 0.678 175.355 174.600 0.128 0.000 0.977 73 S CA 0.069 58.367 58.200 0.163 0.000 0.926 73 S CB -0.113 63.155 63.200 0.113 0.000 0.769 73 S HN 0.338 nan 8.310 nan 0.000 0.533 74 Q N -0.329 119.530 119.800 0.099 0.000 2.648 74 Q HA 0.336 4.646 4.340 -0.050 0.000 0.300 74 Q C -1.987 174.026 176.000 0.022 0.000 0.954 74 Q CA -0.968 54.867 55.803 0.055 0.000 0.757 74 Q CB 0.740 29.506 28.738 0.047 0.000 1.482 74 Q HN -0.009 nan 8.270 nan 0.000 0.437 75 D N 1.338 121.736 120.400 -0.003 0.000 2.600 75 D HA 0.105 4.716 4.640 -0.050 0.000 0.226 75 D C 0.109 176.413 176.300 0.007 0.000 1.119 75 D CA 0.481 54.467 54.000 -0.024 0.000 1.051 75 D CB 0.353 41.131 40.800 -0.038 0.000 1.106 75 D HN 0.292 nan 8.370 nan 0.000 0.491 76 K N 0.172 120.587 120.400 0.026 0.000 2.240 76 K HA 0.274 4.564 4.320 -0.050 0.000 0.202 76 K C 0.546 177.186 176.600 0.067 0.000 1.053 76 K CA 0.234 56.551 56.287 0.050 0.000 0.973 76 K CB 0.701 33.243 32.500 0.070 0.000 0.924 76 K HN 0.136 nan 8.250 nan 0.000 0.477 77 A N 1.925 124.780 122.820 0.057 0.000 2.323 77 A HA 0.504 4.794 4.320 -0.050 0.000 0.305 77 A C -0.610 177.070 177.584 0.160 0.000 1.275 77 A CA -0.641 51.466 52.037 0.117 0.000 0.804 77 A CB 0.682 19.615 19.000 -0.111 0.000 1.152 77 A HN 0.040 nan 8.150 nan 0.000 0.487 78 V N 0.653 120.689 119.914 0.205 0.000 3.040 78 V HA 0.912 5.003 4.120 -0.050 0.000 0.312 78 V C -1.158 174.974 176.094 0.065 0.000 1.115 78 V CA -1.027 61.357 62.300 0.140 0.000 0.998 78 V CB 1.749 33.584 31.823 0.019 0.000 1.042 78 V HN 0.926 nan 8.190 nan 0.000 0.433 79 L N 3.222 124.433 121.223 -0.020 0.000 2.346 79 L HA 0.892 5.202 4.340 -0.050 0.000 0.276 79 L C -0.301 176.476 176.870 -0.154 0.000 1.006 79 L CA -0.003 54.693 54.840 -0.241 0.000 0.817 79 L CB 1.454 43.130 42.059 -0.638 0.000 1.272 79 L HN 1.128 nan 8.230 nan 0.000 0.421 80 K N 2.946 123.245 120.400 -0.168 0.000 2.507 80 K HA 0.923 5.213 4.320 -0.050 0.000 0.284 80 K C -0.124 176.395 176.600 -0.136 0.000 1.038 80 K CA -0.533 55.693 56.287 -0.103 0.000 0.903 80 K CB 0.918 33.392 32.500 -0.043 0.000 1.531 80 K HN 1.012 nan 8.250 nan 0.000 0.430 81 G N -0.484 108.261 108.800 -0.093 0.000 2.593 81 G HA2 0.166 4.096 3.960 -0.050 0.000 0.237 81 G HA3 0.166 4.096 3.960 -0.050 0.000 0.237 81 G C 0.595 175.426 174.900 -0.114 0.000 1.312 81 G CA 0.481 45.532 45.100 -0.082 0.000 0.896 81 G HN 1.867 nan 8.290 nan 0.000 0.574 82 G N -0.851 107.907 108.800 -0.070 0.000 2.574 82 G HA2 -0.009 3.922 3.960 -0.050 0.000 0.286 82 G HA3 -0.009 3.922 3.960 -0.050 0.000 0.286 82 G C -0.529 174.365 174.900 -0.010 0.000 1.212 82 G CA 1.551 46.613 45.100 -0.064 0.000 0.979 82 G HN 1.596 nan 8.290 nan 0.000 0.557 83 P HA 0.300 nan 4.420 nan 0.000 0.257 83 P C 0.603 177.864 177.300 -0.064 0.000 1.281 83 P CA 0.208 63.297 63.100 -0.018 0.000 0.826 83 P CB 0.021 31.724 31.700 0.005 0.000 1.237 84 L N 0.408 121.562 121.223 -0.115 0.000 2.379 84 L HA 0.389 4.699 4.340 -0.050 0.000 0.269 84 L C 0.245 177.125 176.870 0.016 0.000 1.084 84 L CA -0.501 54.283 54.840 -0.092 0.000 0.802 84 L CB 0.732 42.639 42.059 -0.253 0.000 1.175 84 L HN -0.208 nan 8.230 nan 0.000 0.448 85 D N 2.023 122.483 120.400 0.100 0.000 2.344 85 D HA 0.544 5.154 4.640 -0.050 0.000 0.239 85 D C 0.322 176.688 176.300 0.110 0.000 1.064 85 D CA 0.211 54.257 54.000 0.076 0.000 0.829 85 D CB 2.010 42.841 40.800 0.052 0.000 1.129 85 D HN 0.770 nan 8.370 nan 0.000 0.506 86 G N 1.938 110.765 108.800 0.045 0.000 2.685 86 G HA2 -0.143 3.787 3.960 -0.050 0.000 0.387 86 G HA3 -0.143 3.787 3.960 -0.050 0.000 0.387 86 G C -0.597 174.329 174.900 0.042 0.000 1.324 86 G CA -0.908 44.181 45.100 -0.018 0.000 0.878 86 G HN 0.436 nan 8.290 nan 0.000 0.527 87 T N 0.793 115.299 114.554 -0.079 0.000 2.794 87 T HA 0.622 4.942 4.350 -0.050 0.000 0.280 87 T C -1.045 173.538 174.700 -0.196 0.000 0.987 87 T CA 0.001 62.064 62.100 -0.062 0.000 0.993 87 T CB 1.212 70.011 68.868 -0.115 0.000 0.939 87 T HN 0.502 nan 8.240 nan 0.000 0.449 88 Y N 1.825 122.022 120.300 -0.173 0.000 2.341 88 Y HA 0.460 4.980 4.550 -0.051 0.000 0.338 88 Y C 0.786 176.588 175.900 -0.163 0.000 0.965 88 Y CA -1.095 56.897 58.100 -0.180 0.000 1.108 88 Y CB 1.236 39.621 38.460 -0.126 0.000 1.180 88 Y HN 0.355 nan 8.280 nan 0.000 0.458 89 R N 2.735 123.049 120.500 -0.310 0.000 2.297 89 R HA 0.382 4.692 4.340 -0.050 0.000 0.308 89 R C -0.906 175.300 176.300 -0.157 0.000 1.029 89 R CA -1.139 54.781 56.100 -0.301 0.000 0.929 89 R CB 1.254 31.177 30.300 -0.628 0.000 1.046 89 R HN 0.545 nan 8.270 nan 0.000 0.461 90 L N 4.100 125.267 121.223 -0.093 0.000 2.410 90 L HA 0.089 4.399 4.340 -0.050 0.000 0.273 90 L C 0.600 177.394 176.870 -0.128 0.000 1.144 90 L CA 0.769 55.378 54.840 -0.385 0.000 0.863 90 L CB 0.499 42.193 42.059 -0.609 0.000 1.140 90 L HN 0.797 nan 8.230 nan 0.000 0.463 91 I N 2.464 123.029 120.570 -0.007 0.000 2.947 91 I HA 0.141 4.281 4.170 -0.050 0.000 0.263 91 I C -0.105 176.099 176.117 0.145 0.000 1.130 91 I CA 0.147 61.539 61.300 0.154 0.000 1.448 91 I CB 0.276 38.405 38.000 0.216 0.000 1.222 91 I HN 0.908 nan 8.210 nan 0.000 0.453 92 Q N 0.139 119.987 119.800 0.080 0.000 2.630 92 Q HA 0.419 4.730 4.340 -0.050 0.000 0.295 92 Q C -1.176 174.912 176.000 0.148 0.000 0.944 92 Q CA -0.795 55.098 55.803 0.150 0.000 0.766 92 Q CB 1.421 30.187 28.738 0.046 0.000 1.471 92 Q HN 0.178 nan 8.270 nan 0.000 0.416 93 F N -1.467 118.548 119.950 0.108 0.000 2.603 93 F HA 0.932 5.433 4.527 -0.043 0.000 0.317 93 F C -0.681 175.025 175.800 -0.157 0.000 1.066 93 F CA -0.630 57.308 58.000 -0.103 0.000 0.941 93 F CB 1.933 40.847 39.000 -0.143 0.000 1.291 93 F HN 0.867 nan 8.300 nan 0.000 0.472 94 H N -0.811 118.266 119.070 0.011 0.000 2.918 94 H HA 0.605 5.134 4.556 -0.044 0.000 0.303 94 H C -2.293 172.817 175.328 -0.364 0.000 1.380 94 H CA -1.147 54.758 56.048 -0.239 0.000 1.134 94 H CB 1.613 31.262 29.762 -0.189 0.000 1.842 94 H HN 0.672 nan 8.280 nan 0.000 0.533 95 F N -0.263 119.600 119.950 -0.145 0.000 2.631 95 F HA 0.508 5.001 4.527 -0.057 0.000 0.328 95 F C 0.108 175.934 175.800 0.043 0.000 1.067 95 F CA -0.655 57.369 58.000 0.040 0.000 0.969 95 F CB 1.957 41.038 39.000 0.135 0.000 1.332 95 F HN 0.411 nan 8.300 nan 0.000 0.490 96 H N 0.017 119.413 119.070 0.544 0.000 2.667 96 H HA 0.345 4.875 4.556 -0.044 0.000 0.353 96 H C -1.521 174.120 175.328 0.521 0.000 1.072 96 H CA -0.905 55.342 56.048 0.331 0.000 1.214 96 H CB 2.190 32.106 29.762 0.258 0.000 1.600 96 H HN 0.811 nan 8.280 nan 0.000 0.527 97 W N 1.836 123.385 121.300 0.416 0.000 3.018 97 W HA 0.710 5.328 4.660 -0.070 0.000 0.352 97 W C -0.909 175.842 176.519 0.386 0.000 1.230 97 W CA -1.252 56.310 57.345 0.362 0.000 1.162 97 W CB 0.588 30.292 29.460 0.407 0.000 1.483 97 W HN 0.692 nan 8.180 nan 0.000 0.584 98 G N -0.358 108.736 108.800 0.491 0.000 2.932 98 G HA2 0.434 4.364 3.960 -0.050 0.000 0.283 98 G HA3 0.434 4.364 3.960 -0.050 0.000 0.283 98 G C 0.128 175.255 174.900 0.379 0.000 1.336 98 G CA -0.427 44.915 45.100 0.403 0.000 1.056 98 G HN 0.937 nan 8.290 nan 0.000 0.522 99 S N -1.505 114.377 115.700 0.302 0.000 2.496 99 S HA 0.263 4.703 4.470 -0.050 0.000 0.224 99 S C 0.621 175.331 174.600 0.185 0.000 0.996 99 S CA 0.210 58.551 58.200 0.235 0.000 0.927 99 S CB -0.384 62.932 63.200 0.193 0.000 0.774 99 S HN 0.330 nan 8.310 nan 0.000 0.524 100 L N 0.583 121.908 121.223 0.169 0.000 2.376 100 L HA 0.534 4.845 4.340 -0.050 0.000 0.258 100 L C -0.101 176.827 176.870 0.096 0.000 1.013 100 L CA -0.923 53.985 54.840 0.113 0.000 0.822 100 L CB 1.263 43.375 42.059 0.088 0.000 1.388 100 L HN -0.241 nan 8.230 nan 0.000 0.413 101 D N 1.161 121.598 120.400 0.061 0.000 2.309 101 D HA -0.075 4.535 4.640 -0.050 0.000 0.212 101 D C 1.701 178.011 176.300 0.016 0.000 0.968 101 D CA 1.295 55.320 54.000 0.042 0.000 0.882 101 D CB 0.075 40.888 40.800 0.022 0.000 0.918 101 D HN 0.830 nan 8.370 nan 0.000 0.503 102 G N -0.104 108.698 108.800 0.004 0.000 3.088 102 G HA2 0.025 3.956 3.960 -0.050 0.000 0.212 102 G HA3 0.025 3.956 3.960 -0.050 0.000 0.212 102 G C 0.425 175.276 174.900 -0.081 0.000 1.173 102 G CA -0.090 44.985 45.100 -0.043 0.000 0.779 102 G HN 0.353 nan 8.290 nan 0.000 0.540 103 Q N -3.352 116.411 119.800 -0.062 0.000 2.590 103 Q HA 0.615 4.925 4.340 -0.050 0.000 0.295 103 Q C 0.114 175.998 176.000 -0.193 0.000 0.973 103 Q CA -0.518 55.159 55.803 -0.210 0.000 0.768 103 Q CB 1.475 30.118 28.738 -0.157 0.000 1.479 103 Q HN 0.375 nan 8.270 nan 0.000 0.419 104 G N 0.520 108.970 108.800 -0.582 0.000 3.345 104 G HA2 -0.165 3.765 3.960 -0.050 0.000 0.199 104 G HA3 -0.165 3.765 3.960 -0.050 0.000 0.199 104 G C 0.090 174.863 174.900 -0.212 0.000 1.057 104 G CA 0.085 45.017 45.100 -0.279 0.000 0.865 104 G HN 1.146 nan 8.290 nan 0.000 0.449 105 S N 0.441 116.062 115.700 -0.130 0.000 2.600 105 S HA 0.608 5.048 4.470 -0.050 0.000 0.265 105 S C 0.804 175.395 174.600 -0.015 0.000 1.325 105 S CA 0.659 58.938 58.200 0.131 0.000 1.002 105 S CB 2.163 65.606 63.200 0.404 0.000 0.921 105 S HN 0.370 nan 8.310 nan 0.000 0.554 106 E N 0.430 120.712 120.200 0.137 0.000 2.110 106 E HA 0.055 4.375 4.350 -0.050 0.000 0.193 106 E C -0.128 176.430 176.600 -0.069 0.000 0.950 106 E CA 0.380 56.804 56.400 0.039 0.000 0.840 106 E CB -0.129 29.539 29.700 -0.054 0.000 0.809 106 E HN 0.770 nan 8.360 nan 0.000 0.465 107 H N 0.523 119.693 119.070 0.168 0.000 2.615 107 H HA 0.145 4.672 4.556 -0.050 0.000 0.363 107 H C 0.108 175.587 175.328 0.253 0.000 1.148 107 H CA 0.395 56.544 56.048 0.169 0.000 1.401 107 H CB 1.012 30.913 29.762 0.230 0.000 1.461 107 H HN 0.031 nan 8.280 nan 0.000 0.588 108 T N -1.140 113.531 114.554 0.195 0.000 2.916 108 T HA 0.626 4.946 4.350 -0.050 0.000 0.292 108 T C -0.872 173.798 174.700 -0.051 0.000 1.055 108 T CA -1.008 61.101 62.100 0.015 0.000 1.009 108 T CB 1.212 70.039 68.868 -0.067 0.000 1.118 108 T HN 0.275 nan 8.240 nan 0.000 0.497 109 V N 2.362 122.190 119.914 -0.144 0.000 2.376 109 V HA 0.362 4.453 4.120 -0.050 0.000 0.287 109 V C -0.503 175.502 176.094 -0.148 0.000 1.015 109 V CA -0.641 61.552 62.300 -0.177 0.000 0.834 109 V CB 0.809 32.563 31.823 -0.115 0.000 1.001 109 V HN 1.115 nan 8.190 nan 0.000 0.428 110 D N 4.648 124.960 120.400 -0.146 0.000 2.708 110 D HA -0.181 4.429 4.640 -0.050 0.000 0.236 110 D C 1.022 177.269 176.300 -0.089 0.000 1.146 110 D CA 0.963 54.909 54.000 -0.091 0.000 0.662 110 D CB -0.469 40.297 40.800 -0.057 0.000 1.059 110 D HN 0.854 nan 8.370 nan 0.000 0.428 111 K N -2.759 117.579 120.400 -0.103 0.000 3.472 111 K HA -0.266 4.024 4.320 -0.050 0.000 0.315 111 K C 0.530 177.046 176.600 -0.140 0.000 1.320 111 K CA 1.167 57.393 56.287 -0.102 0.000 0.962 111 K CB -1.374 31.081 32.500 -0.075 0.000 1.251 111 K HN 0.540 nan 8.250 nan 0.000 0.443 112 K N 2.277 122.566 120.400 -0.185 0.000 2.339 112 K HA 0.141 4.431 4.320 -0.050 0.000 0.286 112 K C -0.312 176.076 176.600 -0.354 0.000 1.050 112 K CA 0.043 56.157 56.287 -0.289 0.000 0.956 112 K CB 0.545 32.822 32.500 -0.372 0.000 0.990 112 K HN -0.004 nan 8.250 nan 0.000 0.475 113 K N 3.175 123.365 120.400 -0.351 0.000 2.130 113 K HA 0.212 4.502 4.320 -0.050 0.000 0.268 113 K C -0.887 175.478 176.600 -0.392 0.000 0.983 113 K CA -0.607 55.495 56.287 -0.307 0.000 0.893 113 K CB 0.950 33.277 32.500 -0.289 0.000 1.066 113 K HN 0.374 nan 8.250 nan 0.000 0.450 114 Y N -0.259 119.945 120.300 -0.161 0.000 2.545 114 Y HA 0.249 4.769 4.550 -0.051 0.000 0.324 114 Y C 1.282 177.179 175.900 -0.004 0.000 1.220 114 Y CA -0.282 57.779 58.100 -0.064 0.000 1.290 114 Y CB 1.254 39.722 38.460 0.014 0.000 1.355 114 Y HN 0.729 nan 8.280 nan 0.000 0.516 115 A N 0.595 123.555 122.820 0.234 0.000 2.066 115 A HA 0.441 4.731 4.320 -0.050 0.000 0.218 115 A C 0.689 178.421 177.584 0.246 0.000 1.157 115 A CA 1.451 53.585 52.037 0.162 0.000 0.670 115 A CB -0.480 18.594 19.000 0.123 0.000 0.804 115 A HN 0.731 nan 8.150 nan 0.000 0.453 116 A N -1.568 121.446 122.820 0.323 0.000 2.564 116 A HA 0.662 4.952 4.320 -0.050 0.000 0.291 116 A C -1.109 176.744 177.584 0.448 0.000 1.102 116 A CA -0.281 52.015 52.037 0.430 0.000 0.660 116 A CB 0.678 19.974 19.000 0.493 0.000 1.283 116 A HN 0.195 nan 8.150 nan 0.000 0.430 117 E N 0.028 120.508 120.200 0.467 0.000 2.278 117 E HA 0.498 4.818 4.350 -0.050 0.000 0.272 117 E C -1.901 174.826 176.600 0.212 0.000 0.890 117 E CA -0.683 55.902 56.400 0.308 0.000 0.770 117 E CB 1.732 31.572 29.700 0.234 0.000 1.212 117 E HN 0.753 nan 8.360 nan 0.000 0.415 118 L N 4.702 125.992 121.223 0.111 0.000 2.305 118 L HA 0.384 4.694 4.340 -0.050 0.000 0.281 118 L C -1.403 175.402 176.870 -0.108 0.000 1.085 118 L CA 0.075 54.789 54.840 -0.210 0.000 0.813 118 L CB 0.698 42.624 42.059 -0.221 0.000 1.157 118 L HN 0.623 nan 8.230 nan 0.000 0.436 119 H N 5.436 124.351 119.070 -0.258 0.000 2.646 119 H HA 0.469 4.995 4.556 -0.051 0.000 0.328 119 H C -1.015 174.182 175.328 -0.218 0.000 0.998 119 H CA -0.917 55.036 56.048 -0.159 0.000 1.225 119 H CB 1.368 31.096 29.762 -0.058 0.000 1.457 119 H HN 0.507 nan 8.280 nan 0.000 0.505 120 L N 4.476 125.729 121.223 0.049 0.000 2.255 120 L HA 0.268 4.578 4.340 -0.050 0.000 0.289 120 L C -0.380 176.497 176.870 0.013 0.000 1.046 120 L CA -0.716 54.137 54.840 0.023 0.000 0.816 120 L CB 1.030 43.132 42.059 0.072 0.000 1.197 120 L HN 0.352 nan 8.230 nan 0.000 0.427 121 V N 2.823 122.708 119.914 -0.047 0.000 2.407 121 V HA 0.350 4.440 4.120 -0.050 0.000 0.278 121 V C -0.425 175.641 176.094 -0.045 0.000 1.037 121 V CA -0.599 61.731 62.300 0.051 0.000 0.900 121 V CB 0.729 32.660 31.823 0.180 0.000 0.983 121 V HN 0.624 nan 8.190 nan 0.000 0.459 122 H N 3.422 122.584 119.070 0.154 0.000 2.690 122 H HA 0.652 5.180 4.556 -0.047 0.000 0.368 122 H C -0.723 174.834 175.328 0.381 0.000 1.150 122 H CA -0.770 55.395 56.048 0.195 0.000 1.174 122 H CB 1.542 31.369 29.762 0.107 0.000 1.684 122 H HN 0.783 nan 8.280 nan 0.000 0.538 123 W N 1.047 122.580 121.300 0.389 0.000 2.761 123 W HA 0.428 5.058 4.660 -0.050 0.000 0.340 123 W C -0.648 175.898 176.519 0.045 0.000 1.072 123 W CA -0.920 56.590 57.345 0.276 0.000 1.215 123 W CB 0.958 30.589 29.460 0.284 0.000 1.420 123 W HN 0.456 nan 8.180 nan 0.000 0.519 124 N N 3.106 121.806 118.700 0.000 0.000 2.427 124 N HA 0.001 4.711 4.740 -0.050 0.000 0.269 124 N C 0.622 176.022 175.510 -0.183 0.000 1.235 124 N CA 0.530 53.218 53.050 -0.605 0.000 0.934 124 N CB 0.815 39.023 38.487 -0.465 0.000 1.121 124 N HN 0.539 nan 8.380 nan 0.000 0.480 128 Y N 1.908 122.257 120.300 0.083 0.000 2.529 128 Y HA 0.307 4.827 4.550 -0.050 0.000 0.290 128 Y C 1.936 177.899 175.900 0.105 0.000 1.177 128 Y CA 0.878 59.025 58.100 0.080 0.000 1.305 128 Y CB 0.529 39.012 38.460 0.037 0.000 1.047 128 Y HN 0.481 nan 8.280 nan 0.000 0.522 129 G N 0.583 109.568 108.800 0.308 0.000 2.609 129 G HA2 -0.379 3.551 3.960 -0.050 0.000 0.235 129 G HA3 -0.379 3.551 3.960 -0.050 0.000 0.235 129 G C -0.023 174.928 174.900 0.086 0.000 1.177 129 G CA 0.859 46.104 45.100 0.241 0.000 0.707 129 G HN 0.550 nan 8.290 nan 0.000 0.513 130 D N -2.179 118.099 120.400 -0.203 0.000 2.596 130 D HA 0.579 5.189 4.640 -0.050 0.000 0.262 130 D C 0.619 176.386 176.300 -0.888 0.000 1.210 130 D CA -0.317 53.233 54.000 -0.749 0.000 0.873 130 D CB 0.048 40.641 40.800 -0.346 0.000 1.408 130 D HN 0.225 nan 8.370 nan 0.000 0.441 131 F N 0.891 120.081 119.950 -1.267 0.000 2.095 131 F HA 0.052 4.552 4.527 -0.046 0.000 0.298 131 F C 2.168 177.753 175.800 -0.358 0.000 1.104 131 F CA 2.429 59.930 58.000 -0.832 0.000 1.232 131 F CB -0.395 38.178 39.000 -0.710 0.000 0.987 131 F HN 0.517 nan 8.300 nan 0.000 0.475 132 G N 0.131 108.800 108.800 -0.219 0.000 2.432 132 G HA2 -0.227 3.703 3.960 -0.050 0.000 0.219 132 G HA3 -0.227 3.703 3.960 -0.050 0.000 0.219 132 G C 1.712 176.468 174.900 -0.239 0.000 1.135 132 G CA 0.677 45.660 45.100 -0.194 0.000 0.767 132 G HN 0.166 nan 8.290 nan 0.000 0.550 133 K N 0.863 121.134 120.400 -0.214 0.000 2.076 133 K HA 0.228 4.518 4.320 -0.050 0.000 0.204 133 K C 2.848 179.284 176.600 -0.273 0.000 1.051 133 K CA 0.984 57.167 56.287 -0.172 0.000 0.949 133 K CB -0.882 31.580 32.500 -0.063 0.000 0.726 133 K HN 0.216 nan 8.250 nan 0.000 0.443 134 A N 1.354 124.024 122.820 -0.250 0.000 1.940 134 A HA -0.147 4.143 4.320 -0.050 0.000 0.219 134 A C 2.239 179.599 177.584 -0.373 0.000 1.176 134 A CA 2.093 53.980 52.037 -0.250 0.000 0.631 134 A CB -0.909 18.114 19.000 0.038 0.000 0.814 134 A HN 0.157 nan 8.150 nan 0.000 0.446 135 V N -3.073 116.560 119.914 -0.467 0.000 2.913 135 V HA -0.157 3.933 4.120 -0.050 0.000 0.260 135 V C 1.635 177.566 176.094 -0.271 0.000 1.098 135 V CA 1.937 64.001 62.300 -0.393 0.000 1.121 135 V CB -0.751 30.795 31.823 -0.461 0.000 0.714 135 V HN 0.496 nan 8.190 nan 0.000 0.487 136 Q N 0.203 119.835 119.800 -0.280 0.000 2.403 136 Q HA 0.231 4.541 4.340 -0.050 0.000 0.203 136 Q C 0.222 176.073 176.000 -0.249 0.000 0.932 136 Q CA 0.396 56.067 55.803 -0.221 0.000 0.945 136 Q CB 0.278 28.903 28.738 -0.189 0.000 1.045 136 Q HN 0.726 nan 8.270 nan 0.000 0.511 137 Q N 0.103 119.701 119.800 -0.336 0.000 2.345 137 Q HA 0.261 4.571 4.340 -0.050 0.000 0.268 137 Q C -1.782 174.116 176.000 -0.171 0.000 1.054 137 Q CA -1.994 53.605 55.803 -0.339 0.000 0.835 137 Q CB 1.549 29.819 28.738 -0.780 0.000 1.339 137 Q HN -0.095 nan 8.270 nan 0.000 0.447 138 P HA -0.143 nan 4.420 nan 0.000 0.220 138 P C 0.138 177.452 177.300 0.022 0.000 1.148 138 P CA 1.384 64.474 63.100 -0.016 0.000 0.803 138 P CB 0.350 32.055 31.700 0.008 0.000 0.782 139 D N -1.502 118.941 120.400 0.072 0.000 2.670 139 D HA 0.161 4.771 4.640 -0.050 0.000 0.255 139 D C 1.538 178.004 176.300 0.277 0.000 1.286 139 D CA -0.532 53.572 54.000 0.173 0.000 0.830 139 D CB -0.876 40.052 40.800 0.213 0.000 1.065 139 D HN 0.020 nan 8.370 nan 0.000 0.486 140 G N 0.182 109.053 108.800 0.117 0.000 2.408 140 G HA2 0.118 4.048 3.960 -0.050 0.000 0.215 140 G HA3 0.118 4.048 3.960 -0.050 0.000 0.215 140 G C 0.615 175.678 174.900 0.271 0.000 1.156 140 G CA 0.278 45.453 45.100 0.126 0.000 0.793 140 G HN 0.293 nan 8.290 nan 0.000 0.535 141 L N -0.209 121.148 121.223 0.222 0.000 2.341 141 L HA 0.735 5.045 4.340 -0.050 0.000 0.267 141 L C -0.662 176.255 176.870 0.078 0.000 1.009 141 L CA -1.144 53.846 54.840 0.250 0.000 0.819 141 L CB 2.440 44.530 42.059 0.052 0.000 1.323 141 L HN 0.054 nan 8.230 nan 0.000 0.425 142 A N 1.995 124.802 122.820 -0.021 0.000 2.335 142 A HA 0.749 5.039 4.320 -0.050 0.000 0.304 142 A C -1.072 176.363 177.584 -0.248 0.000 1.118 142 A CA -0.448 51.362 52.037 -0.378 0.000 0.757 142 A CB 1.529 20.044 19.000 -0.808 0.000 1.188 142 A HN 0.343 nan 8.150 nan 0.000 0.460 143 V N 3.557 123.174 119.914 -0.495 0.000 2.409 143 V HA 0.338 4.428 4.120 -0.050 0.000 0.291 143 V C -0.518 175.397 176.094 -0.298 0.000 1.020 143 V CA -0.548 61.470 62.300 -0.469 0.000 0.848 143 V CB 1.336 32.531 31.823 -1.047 0.000 0.990 143 V HN 0.815 nan 8.190 nan 0.000 0.430 144 L N 4.806 125.996 121.223 -0.055 0.000 2.290 144 L HA 0.749 5.060 4.340 -0.050 0.000 0.284 144 L C 0.665 177.605 176.870 0.118 0.000 1.078 144 L CA 0.595 55.435 54.840 0.001 0.000 0.815 144 L CB 0.931 43.010 42.059 0.035 0.000 1.162 144 L HN 0.744 nan 8.230 nan 0.000 0.435 145 G N 6.056 114.961 108.800 0.174 0.000 2.415 145 G HA2 0.673 4.603 3.960 -0.050 0.000 0.327 145 G HA3 0.673 4.603 3.960 -0.050 0.000 0.327 145 G C -1.059 173.809 174.900 -0.053 0.000 1.182 145 G CA -0.428 44.813 45.100 0.236 0.000 0.924 145 G HN 0.556 nan 8.290 nan 0.000 0.470 146 I N 1.268 121.782 120.570 -0.094 0.000 2.499 146 I HA 0.330 4.470 4.170 -0.050 0.000 0.288 146 I C -0.887 175.145 176.117 -0.142 0.000 1.048 146 I CA -0.646 60.570 61.300 -0.139 0.000 1.062 146 I CB 2.189 40.179 38.000 -0.017 0.000 1.238 146 I HN 0.234 nan 8.210 nan 0.000 0.426 147 F N 5.547 125.477 119.950 -0.034 0.000 2.382 147 F HA 0.451 4.948 4.527 -0.050 0.000 0.331 147 F C -0.027 175.721 175.800 -0.085 0.000 1.121 147 F CA -0.446 57.453 58.000 -0.168 0.000 1.183 147 F CB 0.759 39.293 39.000 -0.776 0.000 1.207 147 F HN 0.163 nan 8.300 nan 0.000 0.555 148 L N 2.685 124.055 121.223 0.245 0.000 2.333 148 L HA 0.435 4.745 4.340 -0.050 0.000 0.280 148 L C -0.431 176.583 176.870 0.242 0.000 1.004 148 L CA -0.605 54.359 54.840 0.208 0.000 0.820 148 L CB 1.694 43.892 42.059 0.231 0.000 1.247 148 L HN 0.606 nan 8.230 nan 0.000 0.416 149 K N 2.124 122.643 120.400 0.199 0.000 2.281 149 K HA 0.813 5.103 4.320 -0.050 0.000 0.242 149 K C -1.194 175.468 176.600 0.104 0.000 0.971 149 K CA -0.932 55.487 56.287 0.220 0.000 0.834 149 K CB 1.971 34.624 32.500 0.254 0.000 1.181 149 K HN 0.165 nan 8.250 nan 0.000 0.435 150 V N 1.604 121.560 119.914 0.070 0.000 2.432 150 V HA 0.519 4.609 4.120 -0.050 0.000 0.275 150 V C 0.480 176.587 176.094 0.021 0.000 1.043 150 V CA 0.596 62.909 62.300 0.021 0.000 0.925 150 V CB 0.457 32.282 31.823 0.003 0.000 0.985 150 V HN 1.100 nan 8.190 nan 0.000 0.466 151 G N 3.440 112.247 108.800 0.011 0.000 3.078 151 G HA2 0.219 4.149 3.960 -0.050 0.000 0.131 151 G HA3 0.219 4.149 3.960 -0.050 0.000 0.131 151 G C -0.259 174.643 174.900 0.004 0.000 1.219 151 G CA -0.161 44.946 45.100 0.012 0.000 1.319 151 G HN 0.526 nan 8.290 nan 0.000 0.653 152 S N 0.778 116.484 115.700 0.009 0.000 2.585 152 S HA 0.582 5.023 4.470 -0.050 0.000 0.273 152 S C 0.716 175.319 174.600 0.004 0.000 1.339 152 S CA 0.222 58.426 58.200 0.007 0.000 1.028 152 S CB 1.135 64.342 63.200 0.013 0.000 0.906 152 S HN 1.110 nan 8.310 nan 0.000 0.528 153 A N 2.103 124.923 122.820 0.001 0.000 2.386 153 A HA 0.421 4.712 4.320 -0.050 0.000 0.248 153 A C 0.120 177.715 177.584 0.018 0.000 1.082 153 A CA -0.173 51.864 52.037 -0.001 0.000 0.789 153 A CB 0.097 19.097 19.000 -0.000 0.000 1.025 153 A HN 0.599 nan 8.150 nan 0.000 0.490 154 K N 2.644 123.061 120.400 0.028 0.000 2.292 154 K HA 0.424 4.714 4.320 -0.050 0.000 0.270 154 K C -2.025 174.619 176.600 0.074 0.000 1.062 154 K CA -2.200 54.121 56.287 0.057 0.000 0.916 154 K CB 1.178 33.726 32.500 0.080 0.000 1.166 154 K HN 0.318 nan 8.250 nan 0.000 0.458 155 P HA -0.117 nan 4.420 nan 0.000 0.215 155 P C 0.981 178.350 177.300 0.115 0.000 1.153 155 P CA 1.197 64.341 63.100 0.074 0.000 0.853 155 P CB 0.141 31.873 31.700 0.052 0.000 0.788 156 G N -0.551 108.323 108.800 0.123 0.000 2.625 156 G HA2 -0.159 3.771 3.960 -0.050 0.000 0.214 156 G HA3 -0.159 3.771 3.960 -0.050 0.000 0.214 156 G C 1.295 176.401 174.900 0.345 0.000 1.132 156 G CA 0.130 45.334 45.100 0.174 0.000 0.782 156 G HN 0.246 nan 8.290 nan 0.000 0.538 157 L N -0.425 120.976 121.223 0.297 0.000 2.477 157 L HA 0.320 4.630 4.340 -0.050 0.000 0.220 157 L C 2.459 179.495 176.870 0.277 0.000 1.106 157 L CA 0.904 55.951 54.840 0.346 0.000 0.851 157 L CB 0.067 42.272 42.059 0.244 0.000 0.994 157 L HN 0.160 nan 8.230 nan 0.000 0.462 158 Q N 0.285 120.214 119.800 0.214 0.000 2.096 158 Q HA -0.245 4.065 4.340 -0.050 0.000 0.204 158 Q C 2.157 178.265 176.000 0.181 0.000 0.982 158 Q CA 1.930 57.823 55.803 0.151 0.000 0.850 158 Q CB -0.067 28.734 28.738 0.105 0.000 0.901 158 Q HN 0.426 nan 8.270 nan 0.000 0.422 159 K N -1.161 119.408 120.400 0.282 0.000 2.103 159 K HA -0.136 4.154 4.320 -0.050 0.000 0.207 159 K C 1.885 178.678 176.600 0.321 0.000 1.048 159 K CA 1.433 57.916 56.287 0.326 0.000 0.930 159 K CB -0.104 32.666 32.500 0.449 0.000 0.716 159 K HN 0.074 nan 8.250 nan 0.000 0.444 160 V N 0.248 120.305 119.914 0.238 0.000 2.307 160 V HA -0.217 3.873 4.120 -0.050 0.000 0.245 160 V C 2.146 178.170 176.094 -0.117 0.000 1.045 160 V CA 1.456 63.738 62.300 -0.029 0.000 1.024 160 V CB -0.273 31.584 31.823 0.057 0.000 0.651 160 V HN 0.092 nan 8.190 nan 0.000 0.449 161 V N 0.278 120.194 119.914 0.004 0.000 2.332 161 V HA -0.289 3.801 4.120 -0.050 0.000 0.248 161 V C 2.289 178.335 176.094 -0.081 0.000 1.055 161 V CA 2.283 64.558 62.300 -0.041 0.000 1.038 161 V CB -0.703 31.126 31.823 0.010 0.000 0.651 161 V HN 0.557 nan 8.190 nan 0.000 0.450 162 D N -0.644 119.743 120.400 -0.023 0.000 2.218 162 D HA -0.116 4.494 4.640 -0.050 0.000 0.204 162 D C 1.871 178.145 176.300 -0.044 0.000 0.976 162 D CA 1.156 55.147 54.000 -0.015 0.000 0.853 162 D CB -0.045 40.775 40.800 0.034 0.000 0.939 162 D HN 0.368 nan 8.370 nan 0.000 0.481 163 V N 0.501 120.369 119.914 -0.076 0.000 3.649 163 V HA 0.029 4.119 4.120 -0.050 0.000 0.275 163 V C 1.946 177.907 176.094 -0.221 0.000 1.281 163 V CA 0.267 62.500 62.300 -0.111 0.000 1.143 163 V CB -0.196 31.595 31.823 -0.053 0.000 0.892 163 V HN 0.137 nan 8.190 nan 0.000 0.441 164 L N -0.501 120.546 121.223 -0.293 0.000 2.131 164 L HA -0.135 4.175 4.340 -0.050 0.000 0.210 164 L C 2.288 179.025 176.870 -0.222 0.000 1.092 164 L CA 1.624 56.246 54.840 -0.362 0.000 0.759 164 L CB -0.717 41.072 42.059 -0.450 0.000 0.903 164 L HN 0.309 nan 8.230 nan 0.000 0.435 165 D N 0.013 120.322 120.400 -0.152 0.000 2.182 165 D HA -0.158 4.453 4.640 -0.050 0.000 0.201 165 D C 2.288 178.534 176.300 -0.091 0.000 0.986 165 D CA 1.769 55.708 54.000 -0.101 0.000 0.847 165 D CB 0.068 40.825 40.800 -0.071 0.000 0.942 165 D HN 0.379 nan 8.370 nan 0.000 0.467 166 S N -0.007 115.633 115.700 -0.099 0.000 2.603 166 S HA -0.026 4.414 4.470 -0.050 0.000 0.220 166 S C 1.476 176.022 174.600 -0.091 0.000 0.967 166 S CA -0.140 58.013 58.200 -0.080 0.000 0.920 166 S CB -0.438 62.725 63.200 -0.062 0.000 0.773 166 S HN 0.442 nan 8.310 nan 0.000 0.529 167 I N -2.644 117.851 120.570 -0.126 0.000 3.326 167 I HA 0.501 4.641 4.170 -0.050 0.000 0.336 167 I C 1.065 177.120 176.117 -0.104 0.000 1.543 167 I CA -0.762 60.468 61.300 -0.117 0.000 1.013 167 I CB 0.392 38.299 38.000 -0.155 0.000 1.468 167 I HN -0.054 nan 8.210 nan 0.000 0.515 168 K N 1.795 122.143 120.400 -0.087 0.000 2.113 168 K HA -0.090 4.201 4.320 -0.050 0.000 0.208 168 K C 0.736 177.308 176.600 -0.046 0.000 1.047 168 K CA 1.982 58.228 56.287 -0.069 0.000 0.928 168 K CB 0.056 32.524 32.500 -0.054 0.000 0.716 168 K HN 0.720 nan 8.250 nan 0.000 0.446 169 T N -2.024 112.508 114.554 -0.037 0.000 2.930 169 T HA 0.248 4.568 4.350 -0.050 0.000 0.290 169 T C -0.718 173.967 174.700 -0.026 0.000 1.052 169 T CA -1.135 60.951 62.100 -0.023 0.000 1.017 169 T CB 1.866 70.725 68.868 -0.014 0.000 1.137 169 T HN 0.075 nan 8.240 nan 0.000 0.511 170 K N 0.113 120.499 120.400 -0.023 0.000 2.511 170 K HA 0.296 4.587 4.320 -0.050 0.000 0.280 170 K C 1.428 178.007 176.600 -0.036 0.000 1.008 170 K CA 1.402 57.665 56.287 -0.040 0.000 1.050 170 K CB -0.667 31.802 32.500 -0.052 0.000 0.889 170 K HN 1.153 nan 8.250 nan 0.000 0.484 171 G N 3.102 111.880 108.800 -0.037 0.000 2.217 171 G HA2 -0.249 3.681 3.960 -0.050 0.000 0.246 171 G HA3 -0.249 3.681 3.960 -0.050 0.000 0.246 171 G C -0.217 174.666 174.900 -0.029 0.000 0.990 171 G CA 0.072 45.154 45.100 -0.029 0.000 0.627 171 G HN 0.597 nan 8.290 nan 0.000 0.522 172 K N 1.192 121.572 120.400 -0.033 0.000 2.237 172 K HA 0.536 4.826 4.320 -0.050 0.000 0.270 172 K C 0.378 176.951 176.600 -0.045 0.000 1.015 172 K CA 0.692 56.956 56.287 -0.038 0.000 0.949 172 K CB 1.338 33.810 32.500 -0.045 0.000 0.976 172 K HN 0.687 nan 8.250 nan 0.000 0.472 173 S N -0.487 115.186 115.700 -0.046 0.000 2.579 173 S HA 0.803 5.244 4.470 -0.050 0.000 0.272 173 S C -1.413 173.159 174.600 -0.046 0.000 1.141 173 S CA -1.020 57.149 58.200 -0.051 0.000 0.843 173 S CB 2.167 65.342 63.200 -0.042 0.000 1.122 173 S HN 0.686 nan 8.310 nan 0.000 0.468 174 A N 1.110 123.901 122.820 -0.048 0.000 2.520 174 A HA 0.685 4.976 4.320 -0.050 0.000 0.298 174 A C -1.318 176.279 177.584 0.022 0.000 1.051 174 A CA -0.810 51.216 52.037 -0.018 0.000 0.690 174 A CB 0.969 19.951 19.000 -0.029 0.000 1.281 174 A HN 0.795 nan 8.150 nan 0.000 0.402 175 D N 0.430 120.850 120.400 0.034 0.000 2.488 175 D HA 0.292 4.902 4.640 -0.050 0.000 0.238 175 D C -1.067 175.317 176.300 0.140 0.000 1.138 175 D CA 1.485 55.514 54.000 0.048 0.000 0.873 175 D CB 0.528 41.338 40.800 0.016 0.000 1.183 175 D HN 0.372 nan 8.370 nan 0.000 0.458 176 F N 1.727 121.623 119.950 -0.090 0.000 3.065 176 F HA 0.085 4.589 4.527 -0.039 0.000 0.383 176 F C -0.319 175.431 175.800 -0.083 0.000 1.259 176 F CA -0.508 57.435 58.000 -0.095 0.000 1.217 176 F CB 0.519 39.427 39.000 -0.153 0.000 2.042 176 F HN 0.128 nan 8.300 nan 0.000 0.641 177 T N -0.710 113.686 114.554 -0.262 0.000 2.934 177 T HA 0.394 4.714 4.350 -0.050 0.000 0.283 177 T C 0.306 174.868 174.700 -0.231 0.000 1.005 177 T CA -0.270 61.712 62.100 -0.197 0.000 1.041 177 T CB 1.387 70.196 68.868 -0.098 0.000 1.042 177 T HN 0.504 nan 8.240 nan 0.000 0.505 178 N N -1.171 117.455 118.700 -0.124 0.000 2.725 178 N HA -0.182 4.528 4.740 -0.050 0.000 0.249 178 N C -1.041 174.427 175.510 -0.070 0.000 1.103 178 N CA 0.519 53.523 53.050 -0.077 0.000 0.707 178 N CB -1.843 36.602 38.487 -0.070 0.000 1.043 178 N HN 0.644 nan 8.380 nan 0.000 0.553 179 F N 1.413 121.243 119.950 -0.201 0.000 2.404 179 F HA 0.383 4.885 4.527 -0.042 0.000 0.345 179 F C 0.164 176.049 175.800 0.141 0.000 1.110 179 F CA -1.112 56.842 58.000 -0.077 0.000 1.130 179 F CB 0.864 39.834 39.000 -0.051 0.000 1.129 179 F HN -0.023 nan 8.300 nan 0.000 0.500 180 D N 8.284 128.287 120.400 -0.662 0.000 2.392 180 D HA 0.290 4.900 4.640 -0.050 0.000 0.228 180 D C -1.911 174.103 176.300 -0.476 0.000 1.074 180 D CA -2.482 51.311 54.000 -0.343 0.000 0.838 180 D CB 1.748 42.414 40.800 -0.224 0.000 1.067 180 D HN 0.299 nan 8.370 nan 0.000 0.511 181 P HA 0.006 nan 4.420 nan 0.000 0.242 181 P C 0.903 178.235 177.300 0.054 0.000 1.197 181 P CA 0.172 63.297 63.100 0.041 0.000 0.765 181 P CB 0.370 32.108 31.700 0.064 0.000 0.936 182 R N -0.191 120.342 120.500 0.055 0.000 2.189 182 R HA 0.019 4.329 4.340 -0.050 0.000 0.223 182 R C 2.393 178.705 176.300 0.020 0.000 1.092 182 R CA 1.178 57.326 56.100 0.081 0.000 0.989 182 R CB -0.827 29.506 30.300 0.055 0.000 0.876 182 R HN 0.234 nan 8.270 nan 0.000 0.457 183 G N 0.400 109.178 108.800 -0.036 0.000 2.679 183 G HA2 -0.097 3.833 3.960 -0.050 0.000 0.212 183 G HA3 -0.097 3.833 3.960 -0.050 0.000 0.212 183 G C 1.160 176.096 174.900 0.060 0.000 1.137 183 G CA 0.127 45.224 45.100 -0.005 0.000 0.787 183 G HN 0.173 nan 8.290 nan 0.000 0.534 184 L N -0.055 121.208 121.223 0.068 0.000 2.640 184 L HA 0.386 4.697 4.340 -0.050 0.000 0.230 184 L C 0.466 177.366 176.870 0.050 0.000 1.123 184 L CA -0.216 54.671 54.840 0.077 0.000 0.900 184 L CB 0.039 42.112 42.059 0.024 0.000 1.146 184 L HN 0.041 nan 8.230 nan 0.000 0.484 185 L N 1.594 122.841 121.223 0.041 0.000 2.375 185 L HA 0.373 4.683 4.340 -0.050 0.000 0.271 185 L C -1.800 175.079 176.870 0.015 0.000 1.107 185 L CA -1.862 52.992 54.840 0.022 0.000 0.806 185 L CB 0.452 42.516 42.059 0.009 0.000 1.146 185 L HN -0.139 nan 8.230 nan 0.000 0.447 186 P HA 0.035 nan 4.420 nan 0.000 0.275 186 P C 0.137 177.428 177.300 -0.015 0.000 1.266 186 P CA -0.406 62.694 63.100 -0.000 0.000 0.793 186 P CB 0.985 32.682 31.700 -0.005 0.000 1.074 187 E N -0.106 120.082 120.200 -0.019 0.000 2.072 187 E HA -0.078 4.242 4.350 -0.050 0.000 0.191 187 E C 0.508 177.084 176.600 -0.041 0.000 0.985 187 E CA 0.596 56.980 56.400 -0.027 0.000 0.801 187 E CB -0.010 29.675 29.700 -0.025 0.000 0.750 187 E HN 0.378 nan 8.360 nan 0.000 0.452 188 S N -0.342 115.324 115.700 -0.056 0.000 2.541 188 S HA 0.280 4.721 4.470 -0.050 0.000 0.283 188 S C 0.385 174.942 174.600 -0.071 0.000 1.196 188 S CA -0.677 57.478 58.200 -0.076 0.000 1.062 188 S CB 1.054 64.181 63.200 -0.121 0.000 1.009 188 S HN 0.305 nan 8.310 nan 0.000 0.502 189 L N 2.895 124.085 121.223 -0.054 0.000 2.872 189 L HA 0.323 4.633 4.340 -0.050 0.000 0.245 189 L C -0.165 176.736 176.870 0.051 0.000 1.211 189 L CA -0.325 54.507 54.840 -0.013 0.000 1.013 189 L CB -0.071 41.980 42.059 -0.013 0.000 1.326 189 L HN 0.532 nan 8.230 nan 0.000 0.525 190 D N 1.212 121.563 120.400 -0.082 0.000 2.443 190 D HA 0.212 4.823 4.640 -0.050 0.000 0.239 190 D C -0.416 175.819 176.300 -0.109 0.000 1.136 190 D CA 0.753 54.647 54.000 -0.176 0.000 0.879 190 D CB 0.696 41.170 40.800 -0.543 0.000 1.195 190 D HN 0.134 nan 8.370 nan 0.000 0.443 191 Y N -1.365 118.885 120.300 -0.085 0.000 2.705 191 Y HA 0.618 5.139 4.550 -0.049 0.000 0.332 191 Y C -1.413 174.473 175.900 -0.023 0.000 1.221 191 Y CA -1.454 56.590 58.100 -0.093 0.000 1.059 191 Y CB 0.993 39.448 38.460 -0.009 0.000 1.298 191 Y HN 0.232 nan 8.280 nan 0.000 0.459 192 W N 0.592 122.162 121.300 0.449 0.000 2.639 192 W HA 0.645 5.274 4.660 -0.051 0.000 0.347 192 W C -0.733 176.039 176.519 0.421 0.000 1.067 192 W CA -0.746 56.794 57.345 0.326 0.000 1.218 192 W CB 2.269 31.880 29.460 0.252 0.000 1.393 192 W HN 0.709 nan 8.180 nan 0.000 0.557 193 T N 1.989 116.898 114.554 0.591 0.000 2.916 193 T HA 0.654 4.974 4.350 -0.050 0.000 0.305 193 T C -1.719 173.237 174.700 0.427 0.000 1.119 193 T CA -0.227 62.133 62.100 0.433 0.000 1.008 193 T CB 1.433 70.511 68.868 0.350 0.000 1.129 193 T HN 0.337 nan 8.240 nan 0.000 0.480 194 Y N 1.772 122.201 120.300 0.215 0.000 2.677 194 Y HA 0.774 5.294 4.550 -0.051 0.000 0.334 194 Y C -3.302 172.721 175.900 0.205 0.000 1.196 194 Y CA -2.498 55.707 58.100 0.175 0.000 1.059 194 Y CB 0.717 39.262 38.460 0.142 0.000 1.315 194 Y HN 0.403 nan 8.280 nan 0.000 0.455 195 P HA 0.543 nan 4.420 nan 0.000 0.293 195 P C -0.508 176.842 177.300 0.083 0.000 1.300 195 P CA 0.301 63.417 63.100 0.027 0.000 0.792 195 P CB 1.878 33.632 31.700 0.091 0.000 0.925 196 G N 1.692 110.529 108.800 0.063 0.000 2.976 196 G HA2 0.654 4.584 3.960 -0.050 0.000 0.276 196 G HA3 0.654 4.584 3.960 -0.050 0.000 0.276 196 G C -0.952 174.104 174.900 0.260 0.000 1.207 196 G CA -0.445 44.814 45.100 0.266 0.000 0.803 196 G HN 0.618 nan 8.290 nan 0.000 0.572 197 S N -1.562 114.365 115.700 0.379 0.000 2.740 197 S HA 0.754 5.195 4.470 -0.050 0.000 0.300 197 S C -0.453 174.355 174.600 0.347 0.000 1.147 197 S CA -0.758 57.594 58.200 0.254 0.000 0.871 197 S CB 1.122 64.427 63.200 0.175 0.000 1.173 197 S HN 0.579 nan 8.310 nan 0.000 0.510 198 L N 1.316 122.641 121.223 0.170 0.000 2.452 198 L HA 0.301 4.611 4.340 -0.050 0.000 0.267 198 L C 1.727 178.714 176.870 0.195 0.000 1.188 198 L CA 0.025 54.975 54.840 0.183 0.000 0.821 198 L CB 1.100 43.178 42.059 0.032 0.000 1.102 198 L HN 1.111 nan 8.230 nan 0.000 0.470 199 T N -3.652 111.065 114.554 0.271 0.000 3.107 199 T HA 0.066 4.386 4.350 -0.050 0.000 0.249 199 T C 0.540 175.337 174.700 0.162 0.000 1.096 199 T CA 0.136 62.381 62.100 0.242 0.000 1.012 199 T CB -0.259 68.772 68.868 0.271 0.000 0.977 199 T HN 0.705 nan 8.240 nan 0.000 0.527 200 T N -0.848 113.655 114.554 -0.084 0.000 2.924 200 T HA 0.638 4.958 4.350 -0.050 0.000 0.291 200 T C -3.330 170.770 174.700 -1.000 0.000 1.045 200 T CA -2.538 59.176 62.100 -0.643 0.000 1.015 200 T CB 1.580 70.221 68.868 -0.379 0.000 1.103 200 T HN -0.226 nan 8.240 nan 0.000 0.496 201 P HA 0.098 nan 4.420 nan 0.000 0.264 201 P C -1.670 174.972 177.300 -1.097 0.000 1.179 201 P CA -0.885 61.095 63.100 -1.868 0.000 0.763 201 P CB 0.086 30.013 31.700 -2.954 0.000 0.806 202 P HA 0.099 nan 4.420 nan 0.000 0.255 202 P C 0.143 177.174 177.300 -0.447 0.000 1.301 202 P CA 0.167 62.827 63.100 -0.733 0.000 0.817 202 P CB -0.015 31.518 31.700 -0.278 0.000 1.259 203 L N -2.329 118.653 121.223 -0.403 0.000 3.843 203 L HA -0.206 4.104 4.340 -0.050 0.000 0.411 203 L C 0.340 177.170 176.870 -0.065 0.000 1.205 203 L CA 0.097 54.828 54.840 -0.182 0.000 0.945 203 L CB -2.195 39.770 42.059 -0.157 0.000 1.929 203 L HN 0.101 nan 8.230 nan 0.000 0.934 204 L N 0.616 121.793 121.223 -0.077 0.000 2.490 204 L HA 0.026 4.337 4.340 -0.050 0.000 0.274 204 L C 1.279 178.144 176.870 -0.008 0.000 1.201 204 L CA 0.307 55.120 54.840 -0.044 0.000 0.869 204 L CB 0.210 42.221 42.059 -0.080 0.000 1.123 204 L HN 0.157 nan 8.230 nan 0.000 0.484 205 E N 2.476 122.679 120.200 0.005 0.000 2.148 205 E HA 0.043 4.363 4.350 -0.050 0.000 0.308 205 E C 0.217 176.818 176.600 0.002 0.000 1.278 205 E CA -0.216 56.203 56.400 0.031 0.000 1.368 205 E CB 0.004 29.729 29.700 0.043 0.000 1.229 205 E HN 0.709 nan 8.360 nan 0.000 0.494 206 C N -1.071 118.216 119.300 -0.020 0.000 3.240 206 C HA 0.418 4.848 4.460 -0.050 0.000 0.271 206 C C 0.323 175.280 174.990 -0.056 0.000 1.534 206 C CA -0.690 58.298 59.018 -0.051 0.000 1.796 206 C CB -0.997 26.682 27.740 -0.102 0.000 2.892 206 C HN 0.119 nan 8.230 nan 0.000 0.566 207 V N 1.783 121.653 119.914 -0.074 0.000 2.513 207 V HA 0.491 4.581 4.120 -0.050 0.000 0.299 207 V C 0.135 176.095 176.094 -0.225 0.000 1.035 207 V CA 0.272 62.446 62.300 -0.210 0.000 0.889 207 V CB 1.818 33.392 31.823 -0.414 0.000 0.988 207 V HN 0.440 nan 8.190 nan 0.000 0.440 208 T N 4.275 118.662 114.554 -0.279 0.000 2.738 208 T HA 0.305 4.625 4.350 -0.050 0.000 0.298 208 T C -0.506 173.969 174.700 -0.375 0.000 0.962 208 T CA -0.051 61.899 62.100 -0.250 0.000 0.972 208 T CB 0.098 68.832 68.868 -0.224 0.000 0.928 208 T HN 0.561 nan 8.240 nan 0.000 0.474 209 W N 3.441 124.511 121.300 -0.384 0.000 2.261 209 W HA 0.538 5.166 4.660 -0.054 0.000 0.323 209 W C 0.046 176.434 176.519 -0.219 0.000 1.243 209 W CA -0.710 56.427 57.345 -0.347 0.000 1.210 209 W CB 0.530 29.632 29.460 -0.597 0.000 1.149 209 W HN 0.465 nan 8.180 nan 0.000 0.562 210 I N 4.454 125.065 120.570 0.070 0.000 2.466 210 I HA 0.185 4.325 4.170 -0.050 0.000 0.279 210 I C -0.852 175.337 176.117 0.120 0.000 1.033 210 I CA -0.792 60.506 61.300 -0.003 0.000 1.123 210 I CB 0.811 38.639 38.000 -0.287 0.000 1.237 210 I HN -0.090 nan 8.210 nan 0.000 0.460 211 V N 6.850 126.910 119.914 0.243 0.000 2.370 211 V HA 0.384 4.474 4.120 -0.050 0.000 0.283 211 V C 0.339 176.591 176.094 0.263 0.000 1.023 211 V CA -0.602 61.816 62.300 0.197 0.000 0.857 211 V CB 1.544 33.454 31.823 0.145 0.000 0.985 211 V HN 0.475 nan 8.190 nan 0.000 0.443 212 L N 4.445 125.729 121.223 0.102 0.000 2.380 212 L HA 0.337 4.647 4.340 -0.050 0.000 0.273 212 L C 1.636 178.572 176.870 0.108 0.000 1.138 212 L CA -0.205 54.673 54.840 0.063 0.000 0.832 212 L CB 0.562 42.623 42.059 0.004 0.000 1.124 212 L HN 0.706 nan 8.230 nan 0.000 0.454 213 K N 2.403 122.708 120.400 -0.157 0.000 2.057 213 K HA -0.097 4.193 4.320 -0.050 0.000 0.206 213 K C 0.691 177.298 176.600 0.012 0.000 1.050 213 K CA 1.052 57.183 56.287 -0.259 0.000 0.935 213 K CB 0.233 32.218 32.500 -0.858 0.000 0.715 213 K HN 0.637 nan 8.250 nan 0.000 0.439 214 E N 2.031 122.197 120.200 -0.057 0.000 2.223 214 E HA 0.149 4.469 4.350 -0.050 0.000 0.282 214 E C -2.387 174.239 176.600 0.043 0.000 1.046 214 E CA -2.691 53.702 56.400 -0.012 0.000 0.857 214 E CB 1.041 30.706 29.700 -0.058 0.000 1.055 214 E HN 0.149 nan 8.360 nan 0.000 0.409 215 P HA 0.192 nan 4.420 nan 0.000 0.276 215 P C -0.487 176.843 177.300 0.051 0.000 1.252 215 P CA -0.283 62.838 63.100 0.035 0.000 0.802 215 P CB 0.562 32.231 31.700 -0.051 0.000 1.035 216 I N -2.827 117.783 120.570 0.067 0.000 2.607 216 I HA 0.601 4.742 4.170 -0.050 0.000 0.305 216 I C -0.351 175.814 176.117 0.079 0.000 0.995 216 I CA -0.686 60.655 61.300 0.070 0.000 1.148 216 I CB 1.931 39.980 38.000 0.081 0.000 1.323 216 I HN 0.032 nan 8.210 nan 0.000 0.461 217 S N 3.223 118.961 115.700 0.063 0.000 2.578 217 S HA 0.700 5.140 4.470 -0.050 0.000 0.283 217 S C -0.236 174.387 174.600 0.038 0.000 1.195 217 S CA -0.653 57.581 58.200 0.056 0.000 1.050 217 S CB 1.822 65.047 63.200 0.041 0.000 1.012 217 S HN 0.639 nan 8.310 nan 0.000 0.511 218 V N 0.321 120.242 119.914 0.013 0.000 3.001 218 V HA 0.886 4.977 4.120 -0.050 0.000 0.314 218 V C -0.001 176.062 176.094 -0.051 0.000 1.099 218 V CA -1.083 61.195 62.300 -0.037 0.000 0.989 218 V CB 1.571 33.328 31.823 -0.110 0.000 1.040 218 V HN 0.869 nan 8.190 nan 0.000 0.434 219 S N 1.071 116.729 115.700 -0.069 0.000 2.652 219 S HA 0.338 4.778 4.470 -0.050 0.000 0.270 219 S C 1.338 175.882 174.600 -0.094 0.000 1.243 219 S CA 0.360 58.524 58.200 -0.060 0.000 0.999 219 S CB 1.297 64.470 63.200 -0.045 0.000 0.973 219 S HN 1.364 nan 8.310 nan 0.000 0.544 220 S N 0.723 116.383 115.700 -0.067 0.000 2.387 220 S HA -0.180 4.260 4.470 -0.050 0.000 0.230 220 S C 1.540 176.083 174.600 -0.096 0.000 1.035 220 S CA 1.951 60.108 58.200 -0.071 0.000 1.014 220 S CB -0.834 62.342 63.200 -0.040 0.000 0.836 220 S HN 0.805 nan 8.310 nan 0.000 0.466 221 E N 0.981 121.131 120.200 -0.083 0.000 2.106 221 E HA -0.085 4.235 4.350 -0.050 0.000 0.192 221 E C 2.348 178.870 176.600 -0.130 0.000 0.984 221 E CA 1.105 57.455 56.400 -0.084 0.000 0.806 221 E CB -0.235 29.430 29.700 -0.058 0.000 0.750 221 E HN 0.626 nan 8.360 nan 0.000 0.458 222 Q N 0.008 119.709 119.800 -0.165 0.000 2.046 222 Q HA -0.108 4.203 4.340 -0.050 0.000 0.200 222 Q C 2.242 177.963 176.000 -0.465 0.000 0.975 222 Q CA 1.572 57.226 55.803 -0.250 0.000 0.836 222 Q CB -0.037 28.565 28.738 -0.227 0.000 0.896 222 Q HN 0.198 nan 8.270 nan 0.000 0.428 223 V N 1.127 120.739 119.914 -0.503 0.000 2.515 223 V HA -0.238 3.852 4.120 -0.050 0.000 0.250 223 V C 2.198 178.068 176.094 -0.373 0.000 1.058 223 V CA 1.294 63.192 62.300 -0.670 0.000 1.064 223 V CB -0.569 31.017 31.823 -0.394 0.000 0.675 223 V HN 0.320 nan 8.190 nan 0.000 0.461 224 L N -0.333 120.768 121.223 -0.203 0.000 2.042 224 L HA -0.234 4.076 4.340 -0.050 0.000 0.210 224 L C 2.613 179.436 176.870 -0.078 0.000 1.076 224 L CA 1.801 56.584 54.840 -0.095 0.000 0.749 224 L CB -0.511 41.511 42.059 -0.062 0.000 0.893 224 L HN 0.271 nan 8.230 nan 0.000 0.432 225 K N -0.966 119.370 120.400 -0.106 0.000 2.152 225 K HA -0.169 4.121 4.320 -0.050 0.000 0.206 225 K C 1.963 178.545 176.600 -0.031 0.000 1.048 225 K CA 1.196 57.444 56.287 -0.066 0.000 0.933 225 K CB -0.138 32.320 32.500 -0.071 0.000 0.721 225 K HN 0.077 nan 8.250 nan 0.000 0.447 226 F N 1.229 120.939 119.950 -0.401 0.000 2.134 226 F HA -0.100 4.405 4.527 -0.037 0.000 0.299 226 F C 1.892 177.473 175.800 -0.366 0.000 1.097 226 F CA 1.162 58.752 58.000 -0.682 0.000 1.264 226 F CB -0.578 37.607 39.000 -1.358 0.000 1.001 226 F HN -0.065 nan 8.300 nan 0.000 0.479 227 R N 0.286 120.824 120.500 0.063 0.000 2.357 227 R HA -0.075 4.235 4.340 -0.050 0.000 0.202 227 R C 1.579 177.959 176.300 0.133 0.000 1.047 227 R CA 0.493 56.737 56.100 0.240 0.000 1.034 227 R CB -0.197 30.213 30.300 0.184 0.000 0.875 227 R HN 0.306 nan 8.270 nan 0.000 0.473 228 K N 0.203 120.635 120.400 0.055 0.000 2.379 228 K HA 0.132 4.422 4.320 -0.050 0.000 0.194 228 K C 0.539 177.140 176.600 0.002 0.000 1.031 228 K CA 0.089 56.386 56.287 0.017 0.000 1.037 228 K CB 0.354 32.845 32.500 -0.015 0.000 0.824 228 K HN 0.081 nan 8.250 nan 0.000 0.516 229 L N 1.239 122.471 121.223 0.015 0.000 2.476 229 L HA 0.051 4.362 4.340 -0.050 0.000 0.255 229 L C 0.127 176.976 176.870 -0.035 0.000 1.218 229 L CA 0.000 54.835 54.840 -0.008 0.000 0.819 229 L CB 0.315 42.396 42.059 0.037 0.000 1.119 229 L HN 0.105 nan 8.230 nan 0.000 0.485 230 N N -0.764 117.902 118.700 -0.056 0.000 2.272 230 N HA 0.279 4.989 4.740 -0.050 0.000 0.305 230 N C -0.080 175.387 175.510 -0.071 0.000 1.103 230 N CA -0.723 52.289 53.050 -0.064 0.000 0.791 230 N CB 1.782 40.267 38.487 -0.002 0.000 1.356 230 N HN 0.335 nan 8.380 nan 0.000 0.486 231 F N 0.645 120.606 119.950 0.019 0.000 2.163 231 F HA -0.046 4.430 4.527 -0.085 0.000 0.297 231 F C 1.687 177.448 175.800 -0.065 0.000 1.094 231 F CA 0.419 58.400 58.000 -0.033 0.000 1.290 231 F CB -0.260 38.732 39.000 -0.013 0.000 1.017 231 F HN 0.505 nan 8.300 nan 0.000 0.483 232 N N 0.889 119.688 118.700 0.165 0.000 2.399 232 N HA 0.129 4.840 4.740 -0.050 0.000 0.250 232 N C 0.406 175.934 175.510 0.031 0.000 1.272 232 N CA 0.379 53.474 53.050 0.076 0.000 0.928 232 N CB 0.672 39.202 38.487 0.071 0.000 1.158 232 N HN 0.120 nan 8.380 nan 0.000 0.463 233 G N -0.549 108.260 108.800 0.014 0.000 2.504 233 G HA2 0.124 4.054 3.960 -0.050 0.000 0.288 233 G HA3 0.124 4.054 3.960 -0.050 0.000 0.288 233 G C -0.413 174.489 174.900 0.004 0.000 1.182 233 G CA -0.585 44.516 45.100 0.000 0.000 0.894 233 G HN 0.756 nan 8.290 nan 0.000 0.521 234 E N -0.499 119.699 120.200 -0.003 0.000 2.465 234 E HA 0.311 4.631 4.350 -0.050 0.000 0.260 234 E C 1.349 177.949 176.600 0.001 0.000 0.980 234 E CA 1.065 57.464 56.400 -0.002 0.000 0.927 234 E CB 0.054 29.749 29.700 -0.007 0.000 0.934 234 E HN 1.041 nan 8.360 nan 0.000 0.459 235 G N 3.434 112.235 108.800 0.003 0.000 2.148 235 G HA2 -0.292 3.638 3.960 -0.050 0.000 0.254 235 G HA3 -0.292 3.638 3.960 -0.050 0.000 0.254 235 G C -0.153 174.751 174.900 0.008 0.000 0.981 235 G CA 0.507 45.610 45.100 0.004 0.000 0.670 235 G HN 0.581 nan 8.290 nan 0.000 0.528 236 E N 0.381 120.588 120.200 0.012 0.000 2.249 236 E HA 0.530 4.850 4.350 -0.050 0.000 0.263 236 E C -2.445 174.169 176.600 0.023 0.000 0.950 236 E CA -2.257 54.153 56.400 0.017 0.000 0.827 236 E CB 1.249 30.962 29.700 0.020 0.000 1.220 236 E HN 0.103 nan 8.360 nan 0.000 0.411 237 P HA -0.045 nan 4.420 nan 0.000 0.266 237 P C -0.815 176.512 177.300 0.045 0.000 1.195 237 P CA 0.160 63.279 63.100 0.031 0.000 0.768 237 P CB 0.422 32.140 31.700 0.030 0.000 0.838 238 E N 2.204 122.431 120.200 0.046 0.000 2.290 238 E HA 0.063 4.383 4.350 -0.050 0.000 0.277 238 E C -0.606 176.043 176.600 0.082 0.000 1.035 238 E CA -0.168 56.265 56.400 0.056 0.000 0.873 238 E CB 0.308 30.033 29.700 0.043 0.000 1.029 238 E HN 0.378 nan 8.360 nan 0.000 0.419 239 E N 4.868 125.136 120.200 0.113 0.000 2.279 239 E HA 0.253 4.573 4.350 -0.050 0.000 0.252 239 E C -0.626 176.074 176.600 0.166 0.000 0.894 239 E CA -0.443 56.066 56.400 0.181 0.000 0.785 239 E CB 1.298 31.157 29.700 0.265 0.000 1.237 239 E HN 0.409 nan 8.360 nan 0.000 0.418 240 L N 2.699 123.989 121.223 0.112 0.000 2.456 240 L HA 0.173 4.483 4.340 -0.050 0.000 0.272 240 L C 0.563 177.325 176.870 -0.180 0.000 1.189 240 L CA 0.066 54.917 54.840 0.019 0.000 0.846 240 L CB 0.367 42.465 42.059 0.066 0.000 1.111 240 L HN 0.570 nan 8.230 nan 0.000 0.475 241 M N 5.547 124.915 119.600 -0.388 0.000 2.557 241 M HA 0.336 4.786 4.480 -0.050 0.000 0.328 241 M C -0.829 175.293 176.300 -0.297 0.000 1.423 241 M CA -0.334 54.376 55.300 -0.982 0.000 1.418 241 M CB -0.073 32.171 32.600 -0.594 0.000 1.381 241 M HN 0.459 nan 8.290 nan 0.000 0.467 242 V N 0.856 120.613 119.914 -0.263 0.000 3.114 242 V HA 0.563 4.653 4.120 -0.050 0.000 0.308 242 V C -0.391 175.670 176.094 -0.055 0.000 1.168 242 V CA -0.959 61.313 62.300 -0.047 0.000 1.015 242 V CB 1.945 33.867 31.823 0.165 0.000 1.050 242 V HN 0.735 nan 8.190 nan 0.000 0.433 243 D N 2.144 122.524 120.400 -0.033 0.000 2.723 243 D HA -0.150 4.460 4.640 -0.050 0.000 0.236 243 D C 0.215 176.256 176.300 -0.431 0.000 1.138 243 D CA 1.413 55.405 54.000 -0.013 0.000 0.676 243 D CB -0.908 39.899 40.800 0.011 0.000 1.069 243 D HN 1.063 nan 8.370 nan 0.000 0.430 244 N N 0.525 118.907 118.700 -0.530 0.000 3.209 244 N HA 0.092 4.802 4.740 -0.050 0.000 0.309 244 N C -0.119 175.080 175.510 -0.518 0.000 1.384 244 N CA -0.574 51.731 53.050 -1.242 0.000 1.173 244 N CB -0.482 37.523 38.487 -0.803 0.000 1.460 244 N HN 0.451 nan 8.380 nan 0.000 0.534 245 W N -0.422 120.735 121.300 -0.240 0.000 2.819 245 W HA 0.541 5.171 4.660 -0.050 0.000 0.337 245 W C -0.732 175.920 176.519 0.222 0.000 1.077 245 W CA -1.043 56.360 57.345 0.096 0.000 1.226 245 W CB 0.892 30.392 29.460 0.067 0.000 1.419 245 W HN -0.110 nan 8.180 nan 0.000 0.502 246 R N 3.409 124.168 120.500 0.432 0.000 2.368 246 R HA 0.455 4.765 4.340 -0.050 0.000 0.302 246 R C -2.255 174.218 176.300 0.288 0.000 1.002 246 R CA -1.495 54.732 56.100 0.212 0.000 0.929 246 R CB 1.463 31.890 30.300 0.212 0.000 1.073 246 R HN 0.125 nan 8.270 nan 0.000 0.464 247 P HA 0.090 nan 4.420 nan 0.000 0.274 247 P C -1.094 176.257 177.300 0.084 0.000 1.237 247 P CA -0.345 62.902 63.100 0.246 0.000 0.793 247 P CB 0.728 32.518 31.700 0.150 0.000 0.977 248 A N 2.224 125.074 122.820 0.050 0.000 2.531 248 A HA 0.139 4.429 4.320 -0.050 0.000 0.236 248 A C 0.313 177.879 177.584 -0.031 0.000 1.062 248 A CA 0.259 52.278 52.037 -0.031 0.000 0.760 248 A CB -0.443 18.528 19.000 -0.049 0.000 0.995 248 A HN 0.430 nan 8.150 nan 0.000 0.501 249 Q N 0.878 120.650 119.800 -0.047 0.000 2.241 249 Q HA 0.501 4.811 4.340 -0.050 0.000 0.262 249 Q C -2.514 173.463 176.000 -0.040 0.000 1.014 249 Q CA -2.091 53.693 55.803 -0.031 0.000 0.885 249 Q CB 0.382 29.117 28.738 -0.006 0.000 1.311 249 Q HN 0.498 nan 8.270 nan 0.000 0.461 250 P HA 0.030 nan 4.420 nan 0.000 0.267 250 P C 0.511 177.795 177.300 -0.026 0.000 1.205 250 P CA -0.130 62.953 63.100 -0.029 0.000 0.765 250 P CB 0.506 32.195 31.700 -0.019 0.000 0.828 251 L N 3.449 124.646 121.223 -0.044 0.000 2.141 251 L HA -0.107 4.203 4.340 -0.050 0.000 0.209 251 L C 1.222 178.090 176.870 -0.003 0.000 1.094 251 L CA 1.560 56.373 54.840 -0.045 0.000 0.763 251 L CB -0.693 41.316 42.059 -0.084 0.000 0.908 251 L HN 0.435 nan 8.230 nan 0.000 0.437 252 K N -0.964 119.434 120.400 -0.002 0.000 1.867 252 K HA -0.404 3.886 4.320 -0.050 0.000 0.140 252 K C 0.548 177.159 176.600 0.018 0.000 1.408 252 K CA 1.851 58.145 56.287 0.011 0.000 0.461 252 K CB -1.223 31.290 32.500 0.022 0.000 0.594 252 K HN 0.342 nan 8.250 nan 0.000 0.888 253 N N 1.713 120.430 118.700 0.029 0.000 3.091 253 N HA 0.045 4.755 4.740 -0.050 0.000 0.301 253 N C -0.957 174.582 175.510 0.047 0.000 1.325 253 N CA -0.016 53.054 53.050 0.033 0.000 1.143 253 N CB 0.123 38.629 38.487 0.032 0.000 1.450 253 N HN 0.133 nan 8.380 nan 0.000 0.542 254 R N 0.180 120.708 120.500 0.047 0.000 2.807 254 R HA 0.276 4.587 4.340 -0.050 0.000 0.276 254 R C -0.933 175.401 176.300 0.057 0.000 0.979 254 R CA -0.830 55.315 56.100 0.074 0.000 0.928 254 R CB 1.885 32.262 30.300 0.128 0.000 1.191 254 R HN 0.210 nan 8.270 nan 0.000 0.471 255 Q N 2.613 122.461 119.800 0.080 0.000 2.316 255 Q HA 0.419 4.729 4.340 -0.050 0.000 0.264 255 Q C -1.128 174.934 176.000 0.103 0.000 0.987 255 Q CA -0.542 55.300 55.803 0.066 0.000 0.852 255 Q CB 1.338 30.111 28.738 0.059 0.000 1.287 255 Q HN 0.561 nan 8.270 nan 0.000 0.448 256 I N 4.206 124.819 120.570 0.072 0.000 2.325 256 I HA 0.277 4.417 4.170 -0.050 0.000 0.291 256 I C -0.152 176.052 176.117 0.144 0.000 1.019 256 I CA -0.446 60.926 61.300 0.120 0.000 1.302 256 I CB 1.033 39.035 38.000 0.004 0.000 1.401 256 I HN 0.538 nan 8.210 nan 0.000 0.485 257 K N 5.254 125.769 120.400 0.192 0.000 2.123 257 K HA 0.797 5.087 4.320 -0.050 0.000 0.259 257 K C -0.605 176.095 176.600 0.166 0.000 0.960 257 K CA -0.717 55.648 56.287 0.131 0.000 0.872 257 K CB 2.102 34.653 32.500 0.085 0.000 1.079 257 K HN 0.640 nan 8.250 nan 0.000 0.440 258 A N 0.604 123.432 122.820 0.013 0.000 2.355 258 A HA 0.304 4.594 4.320 -0.050 0.000 0.324 258 A C 0.596 177.985 177.584 -0.324 0.000 1.117 258 A CA -0.672 51.244 52.037 -0.202 0.000 0.785 258 A CB 1.115 19.847 19.000 -0.447 0.000 1.254 258 A HN 0.764 nan 8.150 nan 0.000 0.453 259 S N 0.388 115.799 115.700 -0.482 0.000 2.593 259 S HA 0.349 4.789 4.470 -0.050 0.000 0.217 259 S C 0.145 174.758 174.600 0.022 0.000 0.966 259 S CA 0.371 58.304 58.200 -0.446 0.000 0.914 259 S CB -0.797 61.784 63.200 -1.032 0.000 0.776 259 S HN 1.241 nan 8.310 nan 0.000 0.523 260 F N 0.227 120.166 119.950 -0.018 0.000 2.664 260 F HA 0.861 5.358 4.527 -0.050 0.000 0.317 260 F C -0.821 174.916 175.800 -0.105 0.000 1.108 260 F CA -1.477 56.507 58.000 -0.027 0.000 0.957 260 F CB 1.061 39.952 39.000 -0.182 0.000 1.365 260 F HN 0.016 nan 8.300 nan 0.000 0.475 261 K N 0.000 120.254 120.400 -0.244 0.000 2.780 261 K HA 0.000 4.290 4.320 -0.050 0.000 0.191 261 K CA 0.000 56.076 56.287 -0.352 0.000 0.838 261 K CB 0.000 32.102 32.500 -0.663 0.000 1.064 261 K HN 0.000 nan 8.250 nan 0.000 0.543