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 3d29_1_U DATA FIRST_RESID 6 DATA SEQUENCE AGYDRHITEF SKSGRLYQVE YAFKATNQNI NSLAVRGKDC TVVISQKKVP DATA SEQUENCE DKLLDPTTVS YIFCISRTIG MVVNGPIPDA RNAALRAKAE AAEFRYKYGY DATA SEQUENCE DMPCDVLAKR MANLSQIYTQ RAYMRPLGVI LTFVSVDELG PSIYKTDPAG DATA SEQUENCE YYVGYKATAT GPKQQEITTN LENHXXXXNX WEKVVEFAIT HMIDALGTEF DATA SEQUENCE SKNDLEVGVA TKDXKFFTLS AENIEERLVA IAEQD 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 6 A HA 0.000 nan 4.320 nan 0.000 0.244 6 A C 0.000 177.520 177.584 -0.107 0.000 1.274 6 A CA 0.000 52.003 52.037 -0.056 0.000 0.836 6 A CB 0.000 18.969 19.000 -0.052 0.000 0.831 7 G N -1.192 107.445 108.800 -0.271 0.000 3.279 7 G HA2 0.317 4.277 3.960 -0.000 0.000 0.230 7 G HA3 0.317 4.277 3.960 -0.000 0.000 0.230 7 G C 0.471 175.154 174.900 -0.363 0.000 1.230 7 G CA 0.620 45.553 45.100 -0.278 0.000 0.891 7 G HN 0.383 nan 8.290 nan 0.000 0.518 8 Y N 0.697 120.900 120.300 -0.162 0.000 2.457 8 Y HA 0.078 4.628 4.550 -0.000 0.000 0.263 8 Y C 1.757 177.590 175.900 -0.113 0.000 1.164 8 Y CA -0.904 57.050 58.100 -0.243 0.000 1.274 8 Y CB 0.451 38.856 38.460 -0.092 0.000 1.097 8 Y HN 0.366 nan 8.280 nan 0.000 0.523 9 D N -0.403 120.052 120.400 0.093 0.000 2.371 9 D HA -0.080 4.560 4.640 -0.000 0.000 0.234 9 D C 1.040 177.445 176.300 0.175 0.000 1.049 9 D CA 0.408 54.485 54.000 0.129 0.000 0.907 9 D CB -0.020 40.863 40.800 0.138 0.000 0.891 9 D HN 0.315 nan 8.370 nan 0.000 0.531 10 R N -0.948 119.626 120.500 0.123 0.000 2.508 10 R HA 0.211 4.551 4.340 -0.000 0.000 0.300 10 R C 0.796 177.326 176.300 0.384 0.000 0.970 10 R CA -0.134 56.094 56.100 0.214 0.000 1.102 10 R CB 0.314 30.684 30.300 0.117 0.000 1.246 10 R HN 0.399 nan 8.270 nan 0.000 0.539 11 H N -0.197 118.990 119.070 0.194 0.000 2.855 11 H HA 0.204 4.760 4.556 -0.000 0.000 0.259 11 H C 0.761 176.143 175.328 0.089 0.000 0.972 11 H CA -0.182 55.958 56.048 0.153 0.000 1.213 11 H CB 1.017 30.871 29.762 0.154 0.000 1.451 11 H HN -0.001 nan 8.280 nan 0.000 0.484 12 I N -0.454 120.230 120.570 0.190 0.000 3.145 12 I HA 0.346 4.516 4.170 -0.000 0.000 0.313 12 I C 0.663 176.810 176.117 0.050 0.000 1.122 12 I CA -0.900 60.459 61.300 0.097 0.000 0.987 12 I CB 1.503 39.544 38.000 0.069 0.000 1.236 12 I HN -0.031 nan 8.210 nan 0.000 0.453 13 T N -0.343 114.216 114.554 0.008 0.000 3.768 13 T HA 0.359 4.709 4.350 -0.000 0.000 0.372 13 T C 0.717 175.339 174.700 -0.130 0.000 1.243 13 T CA 0.957 63.022 62.100 -0.058 0.000 0.944 13 T CB 0.402 69.236 68.868 -0.057 0.000 1.883 13 T HN 0.860 nan 8.240 nan 0.000 0.541 14 E N -0.358 119.858 120.200 0.026 0.000 3.948 14 E HA -0.228 4.122 4.350 -0.000 0.000 0.200 14 E C -0.816 175.800 176.600 0.028 0.000 1.198 14 E CA 1.919 58.329 56.400 0.016 0.000 2.232 14 E CB -1.053 28.647 29.700 -0.000 0.000 1.824 14 E HN 0.569 nan 8.360 nan 0.000 0.346 15 F N -1.390 118.565 119.950 0.008 0.000 2.641 15 F HA 0.234 4.761 4.527 -0.000 0.000 0.308 15 F C 0.843 176.640 175.800 -0.004 0.000 1.105 15 F CA 0.083 58.073 58.000 -0.017 0.000 0.964 15 F CB 1.681 40.672 39.000 -0.015 0.000 1.294 15 F HN 0.188 nan 8.300 nan 0.000 0.442 16 S N 1.097 116.913 115.700 0.194 0.000 2.433 16 S HA 0.107 4.577 4.470 -0.000 0.000 0.216 16 S C 1.345 176.012 174.600 0.112 0.000 1.031 16 S CA 0.399 58.682 58.200 0.140 0.000 0.931 16 S CB -0.105 63.151 63.200 0.092 0.000 0.875 16 S HN 0.640 nan 8.310 nan 0.000 0.553 17 K N 2.154 122.525 120.400 -0.048 0.000 2.365 17 K HA 0.135 4.455 4.320 -0.000 0.000 0.197 17 K C 0.983 177.577 176.600 -0.010 0.000 1.042 17 K CA 0.635 56.909 56.287 -0.021 0.000 0.987 17 K CB -0.165 32.325 32.500 -0.017 0.000 0.779 17 K HN 0.612 nan 8.250 nan 0.000 0.484 18 S N 1.299 116.999 115.700 -0.000 0.000 3.319 18 S HA -0.212 4.258 4.470 -0.000 0.000 0.183 18 S C 1.136 175.733 174.600 -0.006 0.000 0.374 18 S CA 0.442 58.610 58.200 -0.054 0.000 1.366 18 S CB -2.245 60.843 63.200 -0.186 0.000 0.664 18 S HN 0.531 nan 8.310 nan 0.000 0.243 19 G N 0.466 109.255 108.800 -0.018 0.000 2.454 19 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.323 19 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.323 19 G C 0.318 175.309 174.900 0.151 0.000 0.933 19 G CA 1.141 46.227 45.100 -0.023 0.000 0.803 19 G HN 0.823 nan 8.290 nan 0.000 0.511 20 R N -1.489 119.031 120.500 0.034 0.000 2.758 20 R HA 0.726 5.066 4.340 -0.000 0.000 0.265 20 R C -0.036 176.133 176.300 -0.217 0.000 1.016 20 R CA -0.930 55.083 56.100 -0.144 0.000 1.040 20 R CB 1.149 31.199 30.300 -0.415 0.000 1.152 20 R HN 0.125 nan 8.270 nan 0.000 0.503 21 L N 2.887 123.942 121.223 -0.280 0.000 2.408 21 L HA 0.277 4.617 4.340 -0.000 0.000 0.257 21 L C 0.027 176.716 176.870 -0.301 0.000 1.053 21 L CA -0.440 54.247 54.840 -0.256 0.000 0.922 21 L CB 0.697 42.647 42.059 -0.181 0.000 1.261 21 L HN 0.690 nan 8.230 nan 0.000 0.458 22 Y N 0.261 120.433 120.300 -0.214 0.000 2.151 22 Y HA -0.268 4.282 4.550 -0.000 0.000 0.284 22 Y C 2.478 177.950 175.900 -0.714 0.000 1.166 22 Y CA 1.313 59.090 58.100 -0.539 0.000 1.163 22 Y CB -0.081 38.053 38.460 -0.544 0.000 0.974 22 Y HN 0.561 nan 8.280 nan 0.000 0.511 23 Q N -0.342 119.346 119.800 -0.186 0.000 2.181 23 Q HA -0.141 4.199 4.340 -0.000 0.000 0.205 23 Q C 2.522 178.531 176.000 0.015 0.000 0.980 23 Q CA 1.369 57.147 55.803 -0.042 0.000 0.862 23 Q CB -0.715 28.050 28.738 0.046 0.000 0.905 23 Q HN 0.409 nan 8.270 nan 0.000 0.429 24 V N 1.022 120.938 119.914 0.003 0.000 2.453 24 V HA -0.207 3.913 4.120 -0.000 0.000 0.247 24 V C 2.062 178.310 176.094 0.257 0.000 1.048 24 V CA 1.605 63.972 62.300 0.111 0.000 1.049 24 V CB -0.399 31.489 31.823 0.109 0.000 0.672 24 V HN 0.372 nan 8.190 nan 0.000 0.457 25 E N -0.581 119.695 120.200 0.126 0.000 2.072 25 E HA -0.202 4.148 4.350 -0.000 0.000 0.191 25 E C 2.193 179.026 176.600 0.388 0.000 0.985 25 E CA 1.441 57.969 56.400 0.213 0.000 0.801 25 E CB -0.196 29.544 29.700 0.066 0.000 0.750 25 E HN 0.634 nan 8.360 nan 0.000 0.452 26 Y N 0.428 120.861 120.300 0.221 0.000 2.352 26 Y HA -0.030 4.520 4.550 -0.000 0.000 0.292 26 Y C 2.265 178.252 175.900 0.146 0.000 1.136 26 Y CA 0.388 58.588 58.100 0.168 0.000 1.227 26 Y CB -1.017 37.528 38.460 0.141 0.000 0.991 26 Y HN 0.037 nan 8.280 nan 0.000 0.545 27 A N -0.258 122.733 122.820 0.286 0.000 1.873 27 A HA -0.149 4.171 4.320 -0.000 0.000 0.215 27 A C 2.052 179.709 177.584 0.123 0.000 1.186 27 A CA 1.144 53.267 52.037 0.142 0.000 0.616 27 A CB -1.297 17.732 19.000 0.048 0.000 0.823 27 A HN 0.306 nan 8.150 nan 0.000 0.442 28 F N 0.155 120.170 119.950 0.109 0.000 2.154 28 F HA -0.217 4.310 4.527 -0.000 0.000 0.301 28 F C 2.315 178.168 175.800 0.089 0.000 1.087 28 F CA 2.067 60.121 58.000 0.091 0.000 1.274 28 F CB -0.118 38.932 39.000 0.083 0.000 1.009 28 F HN 0.070 nan 8.300 nan 0.000 0.485 29 K N 0.310 120.898 120.400 0.313 0.000 2.097 29 K HA -0.079 4.241 4.320 -0.000 0.000 0.206 29 K C 2.105 178.782 176.600 0.129 0.000 1.049 29 K CA 1.182 57.589 56.287 0.201 0.000 0.933 29 K CB -0.779 31.832 32.500 0.186 0.000 0.717 29 K HN 0.176 nan 8.250 nan 0.000 0.442 30 A N 0.006 122.896 122.820 0.117 0.000 2.067 30 A HA -0.139 4.181 4.320 -0.000 0.000 0.219 30 A C 2.055 179.673 177.584 0.055 0.000 1.158 30 A CA 2.072 54.152 52.037 0.071 0.000 0.661 30 A CB -1.150 17.886 19.000 0.061 0.000 0.801 30 A HN 0.541 nan 8.150 nan 0.000 0.452 31 T N -1.850 112.740 114.554 0.060 0.000 2.849 31 T HA -0.134 4.216 4.350 -0.000 0.000 0.270 31 T C 1.318 176.038 174.700 0.034 0.000 1.066 31 T CA 1.567 63.691 62.100 0.039 0.000 1.130 31 T CB -0.479 68.412 68.868 0.038 0.000 0.864 31 T HN 0.405 nan 8.240 nan 0.000 0.481 32 N N 0.993 119.720 118.700 0.045 0.000 2.336 32 N HA 0.058 4.798 4.740 -0.000 0.000 0.189 32 N C 1.246 176.760 175.510 0.007 0.000 1.113 32 N CA 0.085 53.148 53.050 0.023 0.000 0.858 32 N CB -0.255 38.254 38.487 0.038 0.000 0.970 32 N HN 0.600 nan 8.380 nan 0.000 0.471 33 Q N 1.069 120.878 119.800 0.016 0.000 2.437 33 Q HA -0.060 4.280 4.340 -0.000 0.000 0.177 33 Q C -0.446 175.553 176.000 -0.003 0.000 0.839 33 Q CA 0.651 56.462 55.803 0.014 0.000 1.094 33 Q CB -0.818 27.936 28.738 0.027 0.000 1.116 33 Q HN 0.317 nan 8.270 nan 0.000 0.542 34 N N -0.454 118.208 118.700 -0.063 0.000 3.624 34 N HA 0.064 4.804 4.740 -0.000 0.000 0.131 34 N C -1.598 173.873 175.510 -0.065 0.000 0.987 34 N CA -0.204 52.819 53.050 -0.045 0.000 2.687 34 N CB 0.259 38.732 38.487 -0.024 0.000 1.443 34 N HN 0.030 nan 8.380 nan 0.000 0.765 35 I N 0.788 121.297 120.570 -0.101 0.000 2.619 35 I HA 0.384 4.554 4.170 -0.000 0.000 0.292 35 I C -0.842 175.221 176.117 -0.091 0.000 1.100 35 I CA -0.735 60.495 61.300 -0.118 0.000 1.043 35 I CB 2.014 39.873 38.000 -0.235 0.000 1.239 35 I HN 0.127 nan 8.210 nan 0.000 0.420 36 N N 3.520 122.186 118.700 -0.056 0.000 2.430 36 N HA 0.573 5.313 4.740 -0.000 0.000 0.298 36 N C -0.730 174.746 175.510 -0.057 0.000 1.130 36 N CA -0.306 52.721 53.050 -0.039 0.000 0.894 36 N CB 2.432 40.919 38.487 0.000 0.000 1.209 36 N HN 0.698 nan 8.380 nan 0.000 0.503 37 S N 0.033 115.703 115.700 -0.050 0.000 2.588 37 S HA 0.815 5.285 4.470 -0.000 0.000 0.275 37 S C -1.020 173.553 174.600 -0.044 0.000 1.130 37 S CA -0.816 57.351 58.200 -0.055 0.000 0.855 37 S CB 1.751 64.917 63.200 -0.056 0.000 1.116 37 S HN 0.487 nan 8.310 nan 0.000 0.472 38 L N -1.317 119.882 121.223 -0.039 0.000 2.518 38 L HA 1.055 5.395 4.340 -0.000 0.000 0.257 38 L C -0.958 175.899 176.870 -0.022 0.000 0.980 38 L CA -0.859 53.961 54.840 -0.032 0.000 0.837 38 L CB 1.275 43.332 42.059 -0.004 0.000 1.410 38 L HN 1.208 nan 8.230 nan 0.000 0.410 39 A N 1.716 124.519 122.820 -0.029 0.000 2.435 39 A HA 0.990 5.310 4.320 -0.000 0.000 0.304 39 A C -0.775 176.809 177.584 0.000 0.000 1.064 39 A CA -0.108 51.922 52.037 -0.010 0.000 0.727 39 A CB 1.956 20.943 19.000 -0.021 0.000 1.284 39 A HN 2.034 nan 8.150 nan 0.000 0.415 40 V N -0.975 118.946 119.914 0.012 0.000 3.114 40 V HA 0.774 4.894 4.120 -0.000 0.000 0.308 40 V C -0.729 175.351 176.094 -0.022 0.000 1.168 40 V CA -1.202 61.090 62.300 -0.013 0.000 1.015 40 V CB 1.851 33.659 31.823 -0.025 0.000 1.050 40 V HN 0.918 nan 8.190 nan 0.000 0.433 41 R N 1.432 121.903 120.500 -0.048 0.000 2.393 41 R HA 0.715 5.055 4.340 -0.000 0.000 0.310 41 R C 0.417 176.681 176.300 -0.060 0.000 0.968 41 R CA -0.044 56.039 56.100 -0.029 0.000 0.867 41 R CB 2.000 32.293 30.300 -0.012 0.000 1.124 41 R HN 1.123 nan 8.270 nan 0.000 0.450 42 G N 0.838 109.627 108.800 -0.019 0.000 2.543 42 G HA2 0.063 4.023 3.960 -0.000 0.000 0.267 42 G HA3 0.063 4.023 3.960 -0.000 0.000 0.267 42 G C 0.337 175.236 174.900 -0.001 0.000 1.406 42 G CA -0.428 44.660 45.100 -0.019 0.000 1.048 42 G HN 0.529 nan 8.290 nan 0.000 0.548 43 K N -0.821 119.587 120.400 0.013 0.000 2.103 43 K HA -0.051 4.269 4.320 -0.000 0.000 0.204 43 K C 0.251 176.874 176.600 0.038 0.000 1.052 43 K CA 1.717 58.016 56.287 0.020 0.000 0.945 43 K CB 0.169 32.683 32.500 0.024 0.000 0.722 43 K HN 0.572 nan 8.250 nan 0.000 0.443 44 D N -0.948 119.487 120.400 0.059 0.000 3.279 44 D HA 0.073 4.713 4.640 -0.000 0.000 0.336 44 D C -0.573 175.784 176.300 0.095 0.000 1.512 44 D CA -0.648 53.395 54.000 0.071 0.000 0.754 44 D CB -0.949 39.894 40.800 0.072 0.000 1.278 44 D HN 0.202 nan 8.370 nan 0.000 0.553 45 C N -1.636 117.719 119.300 0.091 0.000 3.318 45 C HA 0.960 5.420 4.460 -0.000 0.000 0.322 45 C C -0.920 174.112 174.990 0.070 0.000 1.398 45 C CA -0.429 58.650 59.018 0.100 0.000 1.339 45 C CB 1.608 29.448 27.740 0.166 0.000 1.668 45 C HN 0.186 nan 8.230 nan 0.000 0.462 46 T N 1.160 115.746 114.554 0.054 0.000 2.952 46 T HA 0.677 5.027 4.350 -0.000 0.000 0.305 46 T C -1.019 173.695 174.700 0.023 0.000 1.064 46 T CA -0.360 61.769 62.100 0.047 0.000 1.008 46 T CB 1.650 70.559 68.868 0.068 0.000 1.078 46 T HN 0.887 nan 8.240 nan 0.000 0.459 47 V N 3.182 123.113 119.914 0.028 0.000 2.656 47 V HA 0.783 4.903 4.120 -0.000 0.000 0.307 47 V C -0.440 175.668 176.094 0.023 0.000 1.051 47 V CA -0.857 61.451 62.300 0.013 0.000 0.893 47 V CB 1.985 33.838 31.823 0.051 0.000 0.999 47 V HN 0.830 nan 8.190 nan 0.000 0.426 48 V N 2.653 122.575 119.914 0.013 0.000 2.588 48 V HA 0.776 4.896 4.120 -0.000 0.000 0.304 48 V C -0.957 175.128 176.094 -0.014 0.000 1.042 48 V CA -0.696 61.611 62.300 0.012 0.000 0.877 48 V CB 1.653 33.498 31.823 0.035 0.000 0.996 48 V HN 0.585 nan 8.190 nan 0.000 0.425 49 I N 3.399 123.953 120.570 -0.027 0.000 2.569 49 I HA 0.823 4.993 4.170 -0.000 0.000 0.296 49 I C 0.092 176.160 176.117 -0.080 0.000 1.028 49 I CA 0.130 61.393 61.300 -0.063 0.000 1.082 49 I CB 2.138 40.096 38.000 -0.071 0.000 1.264 49 I HN 0.948 nan 8.210 nan 0.000 0.429 50 S N 4.578 120.212 115.700 -0.109 0.000 2.536 50 S HA 0.519 4.989 4.470 -0.000 0.000 0.271 50 S C -1.048 173.458 174.600 -0.155 0.000 1.134 50 S CA -0.730 57.404 58.200 -0.110 0.000 0.897 50 S CB 1.110 64.269 63.200 -0.069 0.000 1.094 50 S HN 0.556 nan 8.310 nan 0.000 0.473 51 Q N 2.024 121.731 119.800 -0.156 0.000 2.421 51 Q HA 0.297 4.637 4.340 -0.000 0.000 0.255 51 Q C -0.571 175.366 176.000 -0.105 0.000 1.013 51 Q CA 0.145 55.855 55.803 -0.154 0.000 0.895 51 Q CB 0.675 29.371 28.738 -0.071 0.000 1.271 51 Q HN 0.517 nan 8.270 nan 0.000 0.460 52 K N 1.695 122.054 120.400 -0.068 0.000 2.507 52 K HA 0.289 4.609 4.320 -0.000 0.000 0.252 52 K C -1.452 175.150 176.600 0.005 0.000 0.943 52 K CA -0.458 55.815 56.287 -0.022 0.000 0.808 52 K CB 0.867 33.359 32.500 -0.014 0.000 1.142 52 K HN 0.340 nan 8.250 nan 0.000 0.426 53 K N 3.677 124.084 120.400 0.012 0.000 2.575 53 K HA 0.260 4.580 4.320 -0.000 0.000 0.236 53 K C -1.106 175.515 176.600 0.035 0.000 0.976 53 K CA -0.724 55.577 56.287 0.024 0.000 0.985 53 K CB 1.909 34.417 32.500 0.013 0.000 1.198 53 K HN 0.209 nan 8.250 nan 0.000 0.464 54 V N 4.819 124.754 119.914 0.035 0.000 2.270 54 V HA 0.104 4.224 4.120 -0.000 0.000 0.263 54 V C -0.828 175.283 176.094 0.028 0.000 1.066 54 V CA -1.096 61.226 62.300 0.036 0.000 0.857 54 V CB 0.363 32.205 31.823 0.032 0.000 1.099 54 V HN 0.689 nan 8.190 nan 0.000 0.476 55 P HA -0.052 nan 4.420 nan 0.000 0.213 55 P C 0.467 177.778 177.300 0.018 0.000 1.170 55 P CA 0.534 63.647 63.100 0.021 0.000 0.889 55 P CB 0.293 32.005 31.700 0.020 0.000 0.782 56 D N 0.550 120.961 120.400 0.019 0.000 2.488 56 D HA -0.040 4.600 4.640 -0.000 0.000 0.238 56 D C 1.068 177.376 176.300 0.014 0.000 1.138 56 D CA 0.360 54.369 54.000 0.015 0.000 0.873 56 D CB 0.925 41.735 40.800 0.016 0.000 1.183 56 D HN 0.125 nan 8.370 nan 0.000 0.458 57 K N 2.968 123.374 120.400 0.011 0.000 2.361 57 K HA 0.061 4.381 4.320 -0.000 0.000 0.196 57 K C 1.672 178.278 176.600 0.009 0.000 1.039 57 K CA 0.227 56.520 56.287 0.010 0.000 1.001 57 K CB 0.406 32.911 32.500 0.009 0.000 0.795 57 K HN 0.410 nan 8.250 nan 0.000 0.495 58 L N 1.282 122.510 121.223 0.009 0.000 2.552 58 L HA 0.075 4.415 4.340 -0.000 0.000 0.227 58 L C 0.850 177.724 176.870 0.007 0.000 1.146 58 L CA 0.133 54.978 54.840 0.007 0.000 0.858 58 L CB -0.177 41.886 42.059 0.007 0.000 0.969 58 L HN 0.101 nan 8.230 nan 0.000 0.451 59 L N -0.024 121.204 121.223 0.009 0.000 2.418 59 L HA 0.148 4.488 4.340 -0.000 0.000 0.265 59 L C 0.126 177.000 176.870 0.007 0.000 1.143 59 L CA -0.315 54.531 54.840 0.009 0.000 0.809 59 L CB 0.704 42.771 42.059 0.013 0.000 1.124 59 L HN -0.089 nan 8.230 nan 0.000 0.456 60 D N 2.579 122.982 120.400 0.004 0.000 2.428 60 D HA 0.204 4.844 4.640 -0.000 0.000 0.221 60 D C -1.767 174.534 176.300 0.001 0.000 1.123 60 D CA -2.129 51.872 54.000 0.002 0.000 0.869 60 D CB 1.539 42.339 40.800 -0.001 0.000 1.032 60 D HN 0.125 nan 8.370 nan 0.000 0.506 61 P HA -0.181 nan 4.420 nan 0.000 0.217 61 P C 1.224 178.522 177.300 -0.004 0.000 1.148 61 P CA 1.564 64.667 63.100 0.004 0.000 0.834 61 P CB 0.054 31.759 31.700 0.007 0.000 0.783 62 T N -5.000 109.549 114.554 -0.007 0.000 3.072 62 T HA -0.073 4.277 4.350 -0.000 0.000 0.266 62 T C 1.438 176.124 174.700 -0.024 0.000 1.127 62 T CA 1.515 63.607 62.100 -0.014 0.000 1.107 62 T CB -1.329 67.533 68.868 -0.009 0.000 0.910 62 T HN 0.225 nan 8.240 nan 0.000 0.513 63 T N -0.805 113.735 114.554 -0.023 0.000 3.069 63 T HA 0.395 4.745 4.350 -0.000 0.000 0.252 63 T C 0.283 174.951 174.700 -0.054 0.000 1.053 63 T CA -0.480 61.600 62.100 -0.034 0.000 0.964 63 T CB -0.175 68.679 68.868 -0.023 0.000 1.005 63 T HN 0.200 nan 8.240 nan 0.000 0.532 64 V N 2.008 121.895 119.914 -0.045 0.000 2.350 64 V HA 0.731 4.851 4.120 -0.000 0.000 0.276 64 V C -0.113 175.938 176.094 -0.071 0.000 1.028 64 V CA -0.390 61.880 62.300 -0.049 0.000 0.860 64 V CB 0.869 32.702 31.823 0.016 0.000 0.990 64 V HN 0.509 nan 8.190 nan 0.000 0.453 65 S N 3.669 119.259 115.700 -0.185 0.000 2.543 65 S HA 0.605 5.075 4.470 -0.000 0.000 0.274 65 S C -1.205 173.123 174.600 -0.453 0.000 1.149 65 S CA -0.387 57.689 58.200 -0.208 0.000 0.866 65 S CB 1.296 64.338 63.200 -0.263 0.000 1.111 65 S HN 0.511 nan 8.310 nan 0.000 0.457 66 Y N 2.344 122.471 120.300 -0.287 0.000 2.706 66 Y HA 0.540 5.090 4.550 -0.000 0.000 0.255 66 Y C 0.050 175.761 175.900 -0.315 0.000 1.163 66 Y CA -0.237 57.721 58.100 -0.237 0.000 1.174 66 Y CB 0.581 39.009 38.460 -0.054 0.000 1.200 66 Y HN 0.442 nan 8.280 nan 0.000 0.544 67 I N 0.446 120.750 120.570 -0.445 0.000 2.474 67 I HA 0.392 4.562 4.170 -0.000 0.000 0.294 67 I C -1.136 174.653 176.117 -0.546 0.000 1.005 67 I CA -0.728 60.418 61.300 -0.256 0.000 1.113 67 I CB 1.778 39.741 38.000 -0.063 0.000 1.289 67 I HN -0.142 nan 8.210 nan 0.000 0.436 68 F N 3.441 123.412 119.950 0.035 0.000 2.578 68 F HA 0.367 4.894 4.527 -0.000 0.000 0.311 68 F C -0.324 175.488 175.800 0.020 0.000 1.094 68 F CA -0.711 57.305 58.000 0.026 0.000 0.923 68 F CB 1.616 40.599 39.000 -0.027 0.000 1.230 68 F HN 0.260 nan 8.300 nan 0.000 0.450 69 C N 4.179 123.649 119.300 0.283 0.000 2.200 69 C HA 0.374 4.834 4.460 -0.000 0.000 0.328 69 C C 1.886 176.950 174.990 0.123 0.000 1.148 69 C CA -0.513 58.638 59.018 0.222 0.000 1.624 69 C CB -1.358 26.565 27.740 0.304 0.000 2.167 69 C HN 0.820 nan 8.230 nan 0.000 0.484 70 I N 2.100 122.686 120.570 0.027 0.000 2.500 70 I HA -0.017 4.153 4.170 -0.000 0.000 0.252 70 I C 1.358 177.488 176.117 0.021 0.000 1.142 70 I CA 1.041 62.358 61.300 0.027 0.000 1.451 70 I CB -0.036 37.978 38.000 0.023 0.000 1.093 70 I HN 0.774 nan 8.210 nan 0.000 0.430 71 S N -1.157 114.557 115.700 0.023 0.000 2.636 71 S HA 0.345 4.815 4.470 -0.000 0.000 0.268 71 S C 0.364 175.012 174.600 0.080 0.000 1.159 71 S CA -0.887 57.337 58.200 0.038 0.000 0.815 71 S CB 1.871 65.073 63.200 0.004 0.000 1.130 71 S HN -0.014 nan 8.310 nan 0.000 0.471 72 R N 0.816 121.367 120.500 0.086 0.000 2.133 72 R HA -0.091 4.249 4.340 -0.000 0.000 0.247 72 R C 1.936 178.324 176.300 0.146 0.000 1.151 72 R CA 3.035 59.205 56.100 0.115 0.000 0.971 72 R CB -1.147 29.207 30.300 0.090 0.000 0.866 72 R HN 0.915 nan 8.270 nan 0.000 0.447 73 T N -3.621 110.995 114.554 0.104 0.000 2.990 73 T HA 0.318 4.668 4.350 -0.000 0.000 0.250 73 T C 0.390 175.125 174.700 0.058 0.000 1.041 73 T CA -0.351 61.814 62.100 0.109 0.000 1.010 73 T CB 0.219 69.132 68.868 0.075 0.000 1.003 73 T HN -0.028 nan 8.240 nan 0.000 0.499 74 I N 2.158 122.710 120.570 -0.030 0.000 2.359 74 I HA 0.652 4.822 4.170 -0.000 0.000 0.294 74 I C 0.667 176.510 176.117 -0.458 0.000 0.987 74 I CA -0.625 60.583 61.300 -0.154 0.000 1.225 74 I CB 1.515 39.456 38.000 -0.097 0.000 1.366 74 I HN 0.280 nan 8.210 nan 0.000 0.466 75 G N 6.020 114.298 108.800 -0.869 0.000 2.420 75 G HA2 0.721 4.681 3.960 -0.000 0.000 0.331 75 G HA3 0.721 4.681 3.960 -0.000 0.000 0.331 75 G C -1.172 173.400 174.900 -0.548 0.000 1.168 75 G CA -0.631 43.501 45.100 -1.614 0.000 0.936 75 G HN 0.510 nan 8.290 nan 0.000 0.479 76 M N 2.707 122.119 119.600 -0.314 0.000 2.267 76 M HA 0.581 5.061 4.480 -0.000 0.000 0.289 76 M C -1.709 174.570 176.300 -0.035 0.000 1.043 76 M CA -0.869 54.307 55.300 -0.207 0.000 0.928 76 M CB 2.233 34.704 32.600 -0.215 0.000 1.613 76 M HN 0.452 nan 8.290 nan 0.000 0.450 77 V N 6.027 125.886 119.914 -0.092 0.000 2.513 77 V HA 0.732 4.852 4.120 -0.000 0.000 0.299 77 V C -1.314 174.781 176.094 0.002 0.000 1.035 77 V CA -0.362 61.947 62.300 0.016 0.000 0.889 77 V CB 2.071 33.890 31.823 -0.006 0.000 0.988 77 V HN 0.720 nan 8.190 nan 0.000 0.440 78 V N 5.896 125.897 119.914 0.145 0.000 2.448 78 V HA 0.497 4.617 4.120 -0.000 0.000 0.295 78 V C -0.337 175.842 176.094 0.142 0.000 1.025 78 V CA -0.746 61.635 62.300 0.135 0.000 0.859 78 V CB 1.852 33.822 31.823 0.245 0.000 0.988 78 V HN 0.948 nan 8.190 nan 0.000 0.431 79 N N 3.369 122.096 118.700 0.045 0.000 2.485 79 N HA 0.741 5.481 4.740 -0.000 0.000 0.243 79 N C 0.147 175.674 175.510 0.028 0.000 0.987 79 N CA 0.361 53.413 53.050 0.002 0.000 0.940 79 N CB 1.571 40.047 38.487 -0.019 0.000 1.122 79 N HN 1.131 nan 8.380 nan 0.000 0.509 80 G N 1.899 110.730 108.800 0.052 0.000 2.356 80 G HA2 0.083 4.043 3.960 -0.000 0.000 0.300 80 G HA3 0.083 4.043 3.960 -0.000 0.000 0.300 80 G C -3.199 171.806 174.900 0.175 0.000 1.331 80 G CA -1.023 44.123 45.100 0.076 0.000 0.905 80 G HN 0.191 nan 8.290 nan 0.000 0.587 81 P HA 0.170 nan 4.420 nan 0.000 0.266 81 P C 1.023 178.440 177.300 0.195 0.000 1.193 81 P CA -0.287 62.910 63.100 0.161 0.000 0.770 81 P CB 0.700 32.448 31.700 0.081 0.000 0.836 82 I N 5.673 126.348 120.570 0.175 0.000 2.315 82 I HA -0.070 4.100 4.170 -0.000 0.000 0.248 82 I C -0.954 175.170 176.117 0.011 0.000 1.117 82 I CA 1.149 62.469 61.300 0.033 0.000 1.404 82 I CB -1.204 36.732 38.000 -0.107 0.000 1.071 82 I HN 0.404 nan 8.210 nan 0.000 0.419 83 P HA -0.133 nan 4.420 nan 0.000 0.216 83 P C 0.991 178.275 177.300 -0.027 0.000 1.153 83 P CA 1.574 64.667 63.100 -0.011 0.000 0.848 83 P CB -0.084 31.611 31.700 -0.009 0.000 0.787 84 D N -0.007 120.384 120.400 -0.015 0.000 2.144 84 D HA -0.070 4.569 4.640 -0.000 0.000 0.200 84 D C 2.197 178.470 176.300 -0.046 0.000 0.978 84 D CA 1.435 55.415 54.000 -0.033 0.000 0.833 84 D CB -0.816 39.974 40.800 -0.017 0.000 0.961 84 D HN 0.070 nan 8.370 nan 0.000 0.470 85 A N 0.868 123.679 122.820 -0.014 0.000 1.883 85 A HA -0.223 4.097 4.320 -0.000 0.000 0.217 85 A C 2.170 179.614 177.584 -0.232 0.000 1.186 85 A CA 1.543 53.557 52.037 -0.038 0.000 0.624 85 A CB -0.477 18.596 19.000 0.122 0.000 0.822 85 A HN 0.140 nan 8.150 nan 0.000 0.444 86 R N -0.792 119.606 120.500 -0.170 0.000 2.115 86 R HA -0.113 4.227 4.340 -0.000 0.000 0.230 86 R C 2.190 178.363 176.300 -0.213 0.000 1.111 86 R CA 1.352 57.308 56.100 -0.241 0.000 0.976 86 R CB -0.448 29.806 30.300 -0.076 0.000 0.870 86 R HN 0.832 nan 8.270 nan 0.000 0.445 87 N N 0.683 119.299 118.700 -0.140 0.000 2.084 87 N HA -0.182 4.558 4.740 -0.000 0.000 0.190 87 N C 1.786 177.224 175.510 -0.120 0.000 1.030 87 N CA 1.346 54.330 53.050 -0.109 0.000 0.849 87 N CB -0.039 38.395 38.487 -0.088 0.000 1.012 87 N HN 0.191 nan 8.380 nan 0.000 0.423 88 A N 0.495 123.232 122.820 -0.137 0.000 1.902 88 A HA 0.037 4.357 4.320 -0.000 0.000 0.217 88 A C 2.384 179.866 177.584 -0.170 0.000 1.181 88 A CA 1.677 53.648 52.037 -0.111 0.000 0.623 88 A CB -1.210 17.732 19.000 -0.097 0.000 0.818 88 A HN 0.526 nan 8.150 nan 0.000 0.443 89 A N -0.449 122.150 122.820 -0.368 0.000 1.877 89 A HA -0.037 4.283 4.320 -0.000 0.000 0.216 89 A C 2.133 179.582 177.584 -0.224 0.000 1.186 89 A CA 1.747 53.512 52.037 -0.453 0.000 0.620 89 A CB -0.695 17.643 19.000 -1.104 0.000 0.822 89 A HN 0.684 nan 8.150 nan 0.000 0.443 90 L N -0.291 120.820 121.223 -0.188 0.000 2.012 90 L HA -0.157 4.183 4.340 -0.000 0.000 0.210 90 L C 2.401 179.231 176.870 -0.066 0.000 1.073 90 L CA 2.545 57.326 54.840 -0.099 0.000 0.748 90 L CB -0.689 41.323 42.059 -0.079 0.000 0.891 90 L HN 0.398 nan 8.230 nan 0.000 0.431 91 R N 0.161 120.624 120.500 -0.062 0.000 2.083 91 R HA -0.086 4.254 4.340 -0.000 0.000 0.237 91 R C 2.176 178.457 176.300 -0.032 0.000 1.137 91 R CA 1.881 57.961 56.100 -0.033 0.000 0.951 91 R CB -1.103 29.190 30.300 -0.012 0.000 0.851 91 R HN 0.487 nan 8.270 nan 0.000 0.434 92 A N 0.564 123.366 122.820 -0.030 0.000 1.933 92 A HA -0.171 4.149 4.320 -0.000 0.000 0.218 92 A C 2.009 179.570 177.584 -0.038 0.000 1.175 92 A CA 1.797 53.817 52.037 -0.027 0.000 0.628 92 A CB -0.418 18.620 19.000 0.063 0.000 0.814 92 A HN 0.413 nan 8.150 nan 0.000 0.444 93 K N -0.326 120.056 120.400 -0.030 0.000 2.057 93 K HA -0.028 4.292 4.320 -0.000 0.000 0.206 93 K C 2.363 178.953 176.600 -0.016 0.000 1.050 93 K CA 1.076 57.352 56.287 -0.018 0.000 0.935 93 K CB -0.333 32.160 32.500 -0.011 0.000 0.715 93 K HN 0.432 nan 8.250 nan 0.000 0.439 94 A N 1.895 124.703 122.820 -0.020 0.000 1.877 94 A HA -0.202 4.118 4.320 -0.000 0.000 0.216 94 A C 1.988 179.569 177.584 -0.005 0.000 1.186 94 A CA 1.518 53.546 52.037 -0.015 0.000 0.620 94 A CB -0.352 18.637 19.000 -0.018 0.000 0.822 94 A HN 0.180 nan 8.150 nan 0.000 0.443 95 E N -0.038 120.154 120.200 -0.013 0.000 2.085 95 E HA -0.170 4.180 4.350 -0.000 0.000 0.194 95 E C 2.327 178.937 176.600 0.017 0.000 0.994 95 E CA 1.281 57.680 56.400 -0.002 0.000 0.801 95 E CB -0.599 29.073 29.700 -0.047 0.000 0.743 95 E HN 0.593 nan 8.360 nan 0.000 0.453 96 A N 1.432 124.236 122.820 -0.027 0.000 1.898 96 A HA -0.042 4.278 4.320 -0.000 0.000 0.216 96 A C 2.415 180.027 177.584 0.047 0.000 1.181 96 A CA 1.945 53.964 52.037 -0.031 0.000 0.620 96 A CB -0.479 18.483 19.000 -0.064 0.000 0.819 96 A HN 0.269 nan 8.150 nan 0.000 0.442 97 A N -0.481 122.363 122.820 0.040 0.000 1.898 97 A HA -0.133 4.187 4.320 -0.000 0.000 0.216 97 A C 2.051 179.687 177.584 0.086 0.000 1.181 97 A CA 1.657 53.726 52.037 0.052 0.000 0.620 97 A CB -0.495 18.515 19.000 0.017 0.000 0.819 97 A HN 0.650 nan 8.150 nan 0.000 0.442 98 E N -1.150 119.096 120.200 0.076 0.000 2.051 98 E HA -0.210 4.140 4.350 -0.000 0.000 0.192 98 E C 1.809 178.479 176.600 0.117 0.000 0.991 98 E CA 1.344 57.797 56.400 0.088 0.000 0.799 98 E CB -0.289 29.443 29.700 0.053 0.000 0.748 98 E HN 0.545 nan 8.360 nan 0.000 0.449 99 F N 1.880 121.827 119.950 -0.005 0.000 2.091 99 F HA -0.245 4.282 4.527 -0.000 0.000 0.299 99 F C 2.500 178.274 175.800 -0.044 0.000 1.103 99 F CA 2.133 60.145 58.000 0.020 0.000 1.228 99 F CB -0.279 38.715 39.000 -0.009 0.000 0.984 99 F HN -0.032 nan 8.300 nan 0.000 0.477 100 R N -0.381 120.272 120.500 0.255 0.000 2.091 100 R HA -0.255 4.085 4.340 -0.000 0.000 0.238 100 R C 2.162 178.473 176.300 0.018 0.000 1.136 100 R CA 2.145 58.324 56.100 0.132 0.000 0.959 100 R CB -1.655 28.727 30.300 0.136 0.000 0.856 100 R HN 0.522 nan 8.270 nan 0.000 0.437 101 Y N 0.624 120.873 120.300 -0.086 0.000 2.242 101 Y HA -0.050 4.500 4.550 -0.000 0.000 0.291 101 Y C 1.578 177.345 175.900 -0.221 0.000 1.137 101 Y CA 1.862 59.890 58.100 -0.119 0.000 1.181 101 Y CB 0.044 38.446 38.460 -0.098 0.000 0.989 101 Y HN 0.046 nan 8.280 nan 0.000 0.527 102 K N -1.348 118.777 120.400 -0.459 0.000 2.098 102 K HA -0.077 4.243 4.320 -0.000 0.000 0.203 102 K C 1.153 177.208 176.600 -0.909 0.000 1.051 102 K CA 1.393 57.202 56.287 -0.797 0.000 0.957 102 K CB -0.170 31.747 32.500 -0.972 0.000 0.738 102 K HN 0.295 nan 8.250 nan 0.000 0.447 103 Y N -0.625 119.387 120.300 -0.481 0.000 2.457 103 Y HA 0.232 4.782 4.550 -0.000 0.000 0.263 103 Y C 1.354 177.148 175.900 -0.178 0.000 1.164 103 Y CA 0.130 57.966 58.100 -0.439 0.000 1.274 103 Y CB 0.673 38.597 38.460 -0.893 0.000 1.097 103 Y HN 0.227 nan 8.280 nan 0.000 0.523 104 G N 0.045 108.791 108.800 -0.090 0.000 2.184 104 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.264 104 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.264 104 G C -0.112 174.913 174.900 0.208 0.000 0.975 104 G CA 0.670 45.797 45.100 0.046 0.000 0.642 104 G HN 0.559 nan 8.290 nan 0.000 0.536 105 Y N -1.357 119.013 120.300 0.117 0.000 2.615 105 Y HA 0.695 5.245 4.550 -0.000 0.000 0.341 105 Y C -0.547 175.521 175.900 0.280 0.000 1.089 105 Y CA -1.786 56.413 58.100 0.165 0.000 1.049 105 Y CB 0.700 39.248 38.460 0.146 0.000 1.296 105 Y HN -0.026 nan 8.280 nan 0.000 0.470 106 D N 2.949 123.506 120.400 0.263 0.000 2.455 106 D HA 0.050 4.690 4.640 -0.000 0.000 0.241 106 D C -0.157 176.129 176.300 -0.023 0.000 1.138 106 D CA 0.386 54.461 54.000 0.125 0.000 0.877 106 D CB 0.962 41.827 40.800 0.109 0.000 1.187 106 D HN 0.807 nan 8.370 nan 0.000 0.451 107 M N 3.365 122.797 119.600 -0.280 0.000 2.269 107 M HA 0.125 4.605 4.480 -0.000 0.000 0.350 107 M C -2.349 173.655 176.300 -0.493 0.000 1.429 107 M CA -0.746 53.998 55.300 -0.928 0.000 1.063 107 M CB 0.628 32.601 32.600 -1.045 0.000 1.841 107 M HN 0.008 nan 8.290 nan 0.000 0.455 108 P HA 0.073 nan 4.420 nan 0.000 0.275 108 P C 0.174 177.278 177.300 -0.326 0.000 1.228 108 P CA -0.510 62.444 63.100 -0.242 0.000 0.786 108 P CB 0.784 32.392 31.700 -0.153 0.000 0.927 109 C N 2.758 121.921 119.300 -0.228 0.000 2.398 109 C HA -0.192 4.268 4.460 -0.000 0.000 0.276 109 C C 2.278 177.006 174.990 -0.437 0.000 1.222 109 C CA 2.049 60.923 59.018 -0.240 0.000 1.746 109 C CB -1.597 26.128 27.740 -0.025 0.000 2.039 109 C HN 0.722 nan 8.230 nan 0.000 0.470 110 D N 0.460 120.491 120.400 -0.615 0.000 2.144 110 D HA -0.118 4.522 4.640 -0.000 0.000 0.199 110 D C 2.088 178.028 176.300 -0.600 0.000 0.984 110 D CA 1.774 55.189 54.000 -0.975 0.000 0.834 110 D CB -0.773 39.346 40.800 -1.135 0.000 0.955 110 D HN 0.460 nan 8.370 nan 0.000 0.465 111 V N 1.026 120.652 119.914 -0.481 0.000 2.358 111 V HA -0.203 3.917 4.120 -0.000 0.000 0.246 111 V C 2.645 178.434 176.094 -0.509 0.000 1.047 111 V CA 1.251 63.291 62.300 -0.433 0.000 1.035 111 V CB -0.688 30.882 31.823 -0.421 0.000 0.658 111 V HN 0.155 nan 8.190 nan 0.000 0.452 112 L N 1.167 122.038 121.223 -0.587 0.000 2.083 112 L HA -0.065 4.275 4.340 -0.000 0.000 0.209 112 L C 2.414 178.821 176.870 -0.772 0.000 1.083 112 L CA 2.303 56.759 54.840 -0.640 0.000 0.752 112 L CB -1.050 40.590 42.059 -0.699 0.000 0.899 112 L HN 0.205 nan 8.230 nan 0.000 0.433 113 A N -0.231 122.087 122.820 -0.836 0.000 1.858 113 A HA -0.283 4.037 4.320 -0.000 0.000 0.216 113 A C 2.472 179.587 177.584 -0.783 0.000 1.190 113 A CA 2.067 53.675 52.037 -0.714 0.000 0.617 113 A CB -0.729 18.072 19.000 -0.332 0.000 0.827 113 A HN 0.533 nan 8.150 nan 0.000 0.443 114 K N -0.720 119.083 120.400 -0.995 0.000 2.063 114 K HA -0.262 4.058 4.320 -0.000 0.000 0.208 114 K C 2.286 178.585 176.600 -0.502 0.000 1.048 114 K CA 1.882 57.582 56.287 -0.979 0.000 0.928 114 K CB -0.161 31.978 32.500 -0.602 0.000 0.713 114 K HN 0.282 nan 8.250 nan 0.000 0.442 115 R N 0.519 120.780 120.500 -0.399 0.000 2.081 115 R HA -0.042 4.298 4.340 -0.000 0.000 0.235 115 R C 2.124 178.287 176.300 -0.228 0.000 1.131 115 R CA 1.786 57.731 56.100 -0.258 0.000 0.960 115 R CB -0.365 29.803 30.300 -0.219 0.000 0.856 115 R HN 0.244 nan 8.270 nan 0.000 0.436 116 M N -0.058 119.387 119.600 -0.258 0.000 2.175 116 M HA 0.068 4.548 4.480 -0.000 0.000 0.264 116 M C 2.213 178.434 176.300 -0.131 0.000 1.063 116 M CA 1.677 56.892 55.300 -0.142 0.000 1.119 116 M CB -1.215 31.358 32.600 -0.045 0.000 1.377 116 M HN 0.317 nan 8.290 nan 0.000 0.415 117 A N 0.815 123.524 122.820 -0.185 0.000 1.902 117 A HA -0.189 4.131 4.320 -0.000 0.000 0.217 117 A C 2.033 179.539 177.584 -0.129 0.000 1.181 117 A CA 2.023 53.988 52.037 -0.120 0.000 0.623 117 A CB -1.146 17.757 19.000 -0.162 0.000 0.818 117 A HN 0.628 nan 8.150 nan 0.000 0.443 118 N N -0.537 118.064 118.700 -0.165 0.000 2.120 118 N HA -0.135 4.605 4.740 -0.000 0.000 0.188 118 N C 1.490 176.873 175.510 -0.212 0.000 1.024 118 N CA 1.055 54.019 53.050 -0.143 0.000 0.852 118 N CB -0.189 38.224 38.487 -0.122 0.000 1.003 118 N HN 0.253 nan 8.380 nan 0.000 0.424 119 L N 1.001 122.074 121.223 -0.250 0.000 2.042 119 L HA -0.122 4.218 4.340 -0.000 0.000 0.210 119 L C 2.307 178.663 176.870 -0.857 0.000 1.076 119 L CA 1.540 56.137 54.840 -0.406 0.000 0.749 119 L CB -0.939 40.982 42.059 -0.230 0.000 0.893 119 L HN 0.050 nan 8.230 nan 0.000 0.432 120 S N -1.289 114.086 115.700 -0.542 0.000 2.383 120 S HA -0.202 4.268 4.470 -0.000 0.000 0.227 120 S C 1.856 176.236 174.600 -0.367 0.000 1.026 120 S CA 0.774 58.683 58.200 -0.485 0.000 0.981 120 S CB -0.209 62.919 63.200 -0.120 0.000 0.818 120 S HN 0.469 nan 8.310 nan 0.000 0.472 121 Q N 1.184 120.843 119.800 -0.234 0.000 2.152 121 Q HA -0.136 4.204 4.340 -0.000 0.000 0.206 121 Q C 1.986 177.893 176.000 -0.155 0.000 0.985 121 Q CA 1.422 57.151 55.803 -0.123 0.000 0.863 121 Q CB -0.433 28.265 28.738 -0.067 0.000 0.904 121 Q HN 0.565 nan 8.270 nan 0.000 0.422 122 I N 0.169 120.576 120.570 -0.273 0.000 2.286 122 I HA -0.287 3.883 4.170 -0.000 0.000 0.248 122 I C 1.632 177.713 176.117 -0.059 0.000 1.115 122 I CA 0.999 62.191 61.300 -0.181 0.000 1.392 122 I CB -0.427 37.452 38.000 -0.203 0.000 1.065 122 I HN 0.167 nan 8.210 nan 0.000 0.418 123 Y N 0.075 120.341 120.300 -0.057 0.000 2.639 123 Y HA -0.093 4.457 4.550 -0.000 0.000 0.297 123 Y C 2.631 178.491 175.900 -0.067 0.000 1.151 123 Y CA 0.463 58.512 58.100 -0.086 0.000 1.335 123 Y CB -1.659 36.746 38.460 -0.093 0.000 0.994 123 Y HN 0.084 nan 8.280 nan 0.000 0.548 124 T N -1.043 113.537 114.554 0.043 0.000 3.054 124 T HA -0.072 4.278 4.350 -0.000 0.000 0.259 124 T C 1.810 176.479 174.700 -0.052 0.000 1.092 124 T CA 0.918 63.013 62.100 -0.008 0.000 1.121 124 T CB 0.184 69.042 68.868 -0.017 0.000 0.912 124 T HN 0.382 nan 8.240 nan 0.000 0.489 125 Q N -0.151 119.632 119.800 -0.028 0.000 2.423 125 Q HA 0.205 4.545 4.340 -0.000 0.000 0.231 125 Q C 0.384 176.390 176.000 0.010 0.000 0.894 125 Q CA 0.040 55.824 55.803 -0.032 0.000 0.938 125 Q CB 0.627 29.358 28.738 -0.012 0.000 1.079 125 Q HN 0.217 nan 8.270 nan 0.000 0.552 126 R N -0.175 120.358 120.500 0.053 0.000 2.349 126 R HA 0.378 4.718 4.340 -0.000 0.000 0.299 126 R C 0.398 176.756 176.300 0.096 0.000 1.027 126 R CA 0.306 56.473 56.100 0.111 0.000 0.958 126 R CB 1.357 31.770 30.300 0.189 0.000 1.047 126 R HN 0.171 nan 8.270 nan 0.000 0.468 127 A N 3.210 126.106 122.820 0.126 0.000 1.929 127 A HA -0.194 4.126 4.320 -0.000 0.000 0.216 127 A C 1.759 179.418 177.584 0.124 0.000 1.176 127 A CA 1.067 53.165 52.037 0.101 0.000 0.628 127 A CB -0.533 18.521 19.000 0.090 0.000 0.816 127 A HN 0.912 nan 8.150 nan 0.000 0.444 128 Y N -2.247 118.056 120.300 0.005 0.000 2.561 128 Y HA 0.337 4.887 4.550 -0.000 0.000 0.291 128 Y C 0.501 176.387 175.900 -0.022 0.000 1.141 128 Y CA -0.179 57.916 58.100 -0.008 0.000 1.303 128 Y CB -0.041 38.413 38.460 -0.009 0.000 1.015 128 Y HN 0.059 nan 8.280 nan 0.000 0.547 129 M N 3.387 122.673 119.600 -0.523 0.000 2.180 129 M HA 0.308 4.788 4.480 -0.000 0.000 0.350 129 M C -0.260 175.887 176.300 -0.255 0.000 1.125 129 M CA -0.706 54.266 55.300 -0.548 0.000 1.031 129 M CB 1.579 33.874 32.600 -0.508 0.000 1.623 129 M HN 0.380 nan 8.290 nan 0.000 0.451 130 R N 3.063 123.405 120.500 -0.263 0.000 2.500 130 R HA 0.763 5.103 4.340 -0.000 0.000 0.277 130 R C -2.764 173.452 176.300 -0.141 0.000 1.026 130 R CA -1.421 54.597 56.100 -0.136 0.000 1.058 130 R CB 0.073 30.311 30.300 -0.104 0.000 1.078 130 R HN 0.250 nan 8.270 nan 0.000 0.509 131 P HA 0.072 nan 4.420 nan 0.000 0.272 131 P C -0.777 176.517 177.300 -0.010 0.000 1.240 131 P CA -0.380 62.759 63.100 0.066 0.000 0.791 131 P CB 0.531 32.269 31.700 0.062 0.000 0.978 132 L N 0.930 122.167 121.223 0.024 0.000 2.292 132 L HA 0.378 4.718 4.340 -0.000 0.000 0.284 132 L C 1.426 178.278 176.870 -0.030 0.000 1.065 132 L CA -0.410 54.417 54.840 -0.021 0.000 0.806 132 L CB 0.829 42.888 42.059 -0.001 0.000 1.175 132 L HN 0.514 nan 8.230 nan 0.000 0.431 133 G N 3.680 112.466 108.800 -0.024 0.000 3.284 133 G HA2 0.377 4.337 3.960 -0.000 0.000 0.251 133 G HA3 0.377 4.337 3.960 -0.000 0.000 0.251 133 G C -0.129 174.753 174.900 -0.029 0.000 0.913 133 G CA -0.008 45.077 45.100 -0.025 0.000 1.947 133 G HN 0.404 nan 8.290 nan 0.000 0.635 134 V N -1.841 118.037 119.914 -0.060 0.000 3.049 134 V HA 0.707 4.827 4.120 -0.000 0.000 0.309 134 V C -0.678 175.372 176.094 -0.072 0.000 1.148 134 V CA -1.571 60.705 62.300 -0.040 0.000 0.990 134 V CB 2.128 33.946 31.823 -0.009 0.000 1.039 134 V HN 0.089 nan 8.190 nan 0.000 0.430 135 I N 3.071 123.615 120.570 -0.044 0.000 2.406 135 I HA 0.525 4.695 4.170 -0.000 0.000 0.290 135 I C -0.864 175.222 176.117 -0.052 0.000 0.999 135 I CA -0.611 60.668 61.300 -0.034 0.000 1.124 135 I CB 1.899 39.901 38.000 0.004 0.000 1.289 135 I HN 0.496 nan 8.210 nan 0.000 0.441 136 L N 5.891 127.067 121.223 -0.078 0.000 2.296 136 L HA 0.522 4.862 4.340 -0.000 0.000 0.286 136 L C -0.373 176.313 176.870 -0.308 0.000 1.023 136 L CA -0.454 54.224 54.840 -0.269 0.000 0.812 136 L CB 1.625 43.462 42.059 -0.370 0.000 1.223 136 L HN 0.488 nan 8.230 nan 0.000 0.421 137 T N 2.958 117.291 114.554 -0.368 0.000 2.772 137 T HA 0.552 4.902 4.350 -0.000 0.000 0.288 137 T C -0.514 173.993 174.700 -0.322 0.000 0.994 137 T CA -0.266 61.705 62.100 -0.214 0.000 0.951 137 T CB 0.324 69.121 68.868 -0.119 0.000 0.933 137 T HN 0.099 nan 8.240 nan 0.000 0.447 138 F N 2.775 122.756 119.950 0.052 0.000 2.421 138 F HA 0.676 5.203 4.527 -0.000 0.000 0.337 138 F C 0.447 176.269 175.800 0.037 0.000 1.105 138 F CA -0.934 57.071 58.000 0.007 0.000 1.049 138 F CB 1.495 40.499 39.000 0.006 0.000 1.139 138 F HN 0.334 nan 8.300 nan 0.000 0.479 139 V N -0.153 119.839 119.914 0.130 0.000 3.049 139 V HA 0.979 5.099 4.120 -0.000 0.000 0.309 139 V C -0.699 175.427 176.094 0.053 0.000 1.148 139 V CA -0.658 61.703 62.300 0.101 0.000 0.990 139 V CB 1.486 33.353 31.823 0.073 0.000 1.039 139 V HN 1.000 nan 8.190 nan 0.000 0.430 140 S N 1.178 116.938 115.700 0.099 0.000 2.663 140 S HA 0.637 5.107 4.470 -0.000 0.000 0.264 140 S C -1.467 173.194 174.600 0.102 0.000 1.112 140 S CA -0.268 57.987 58.200 0.092 0.000 0.823 140 S CB 1.358 64.592 63.200 0.057 0.000 1.111 140 S HN 1.744 nan 8.310 nan 0.000 0.476 141 V N 2.016 121.987 119.914 0.095 0.000 2.250 141 V HA 0.406 4.526 4.120 -0.000 0.000 0.268 141 V C -0.203 175.937 176.094 0.077 0.000 1.043 141 V CA -0.370 61.982 62.300 0.087 0.000 0.814 141 V CB 0.122 31.998 31.823 0.088 0.000 1.072 141 V HN 0.943 nan 8.190 nan 0.000 0.451 142 D N 2.683 123.128 120.400 0.074 0.000 2.472 142 D HA -0.019 4.621 4.640 -0.000 0.000 0.237 142 D C 1.432 177.765 176.300 0.055 0.000 1.141 142 D CA 0.107 54.142 54.000 0.058 0.000 0.875 142 D CB 0.949 41.782 40.800 0.056 0.000 1.192 142 D HN 0.774 nan 8.370 nan 0.000 0.450 143 E N 3.718 123.949 120.200 0.051 0.000 2.482 143 E HA -0.101 4.248 4.350 -0.000 0.000 0.200 143 E C 1.466 178.083 176.600 0.029 0.000 1.147 143 E CA 0.022 56.448 56.400 0.044 0.000 0.912 143 E CB -0.459 29.269 29.700 0.046 0.000 0.938 143 E HN 0.594 nan 8.360 nan 0.000 0.519 144 L N 0.627 121.876 121.223 0.043 0.000 2.612 144 L HA -0.367 3.973 4.340 -0.000 0.000 0.217 144 L C 1.406 178.316 176.870 0.067 0.000 1.117 144 L CA 1.319 56.195 54.840 0.060 0.000 0.802 144 L CB -1.918 40.195 42.059 0.090 0.000 0.887 144 L HN 0.649 nan 8.230 nan 0.000 0.445 145 G N -1.407 107.431 108.800 0.063 0.000 2.642 145 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.231 145 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.231 145 G C -2.508 172.439 174.900 0.079 0.000 1.338 145 G CA -0.559 44.579 45.100 0.063 0.000 0.883 145 G HN 0.133 nan 8.290 nan 0.000 0.570 146 P HA 0.342 nan 4.420 nan 0.000 0.261 146 P C -0.359 176.998 177.300 0.095 0.000 1.173 146 P CA 0.753 63.898 63.100 0.076 0.000 0.760 146 P CB 0.719 32.452 31.700 0.054 0.000 0.783 147 S N 3.182 118.958 115.700 0.127 0.000 2.547 147 S HA 0.618 5.088 4.470 -0.000 0.000 0.281 147 S C -0.724 173.980 174.600 0.173 0.000 1.118 147 S CA -0.533 57.782 58.200 0.192 0.000 0.947 147 S CB 1.058 64.479 63.200 0.368 0.000 1.053 147 S HN 0.198 nan 8.310 nan 0.000 0.482 148 I N 3.109 123.703 120.570 0.040 0.000 2.447 148 I HA 0.425 4.595 4.170 -0.000 0.000 0.287 148 I C -1.550 174.520 176.117 -0.079 0.000 1.023 148 I CA -0.471 60.863 61.300 0.056 0.000 1.083 148 I CB 1.056 39.076 38.000 0.033 0.000 1.245 148 I HN 0.671 nan 8.210 nan 0.000 0.434 149 Y N 4.464 124.930 120.300 0.275 0.000 2.386 149 Y HA 0.456 5.006 4.550 -0.000 0.000 0.334 149 Y C -0.007 176.134 175.900 0.403 0.000 1.002 149 Y CA -0.691 57.625 58.100 0.361 0.000 1.068 149 Y CB 2.552 41.194 38.460 0.303 0.000 1.203 149 Y HN 0.444 nan 8.280 nan 0.000 0.443 150 K N 1.905 122.636 120.400 0.551 0.000 2.316 150 K HA 0.723 5.043 4.320 -0.000 0.000 0.251 150 K C -0.992 175.865 176.600 0.430 0.000 0.934 150 K CA -0.589 55.933 56.287 0.391 0.000 0.802 150 K CB 1.505 34.129 32.500 0.207 0.000 1.171 150 K HN 0.723 nan 8.250 nan 0.000 0.426 151 T N -0.039 114.710 114.554 0.324 0.000 2.893 151 T HA 0.514 4.864 4.350 -0.000 0.000 0.291 151 T C -0.778 174.037 174.700 0.192 0.000 1.028 151 T CA -0.890 61.388 62.100 0.296 0.000 0.995 151 T CB 1.444 70.469 68.868 0.261 0.000 1.051 151 T HN 0.627 nan 8.240 nan 0.000 0.470 152 D N 1.109 121.628 120.400 0.198 0.000 2.467 152 D HA 0.510 5.150 4.640 -0.000 0.000 0.245 152 D C -2.351 173.877 176.300 -0.121 0.000 1.038 152 D CA -2.462 51.540 54.000 0.003 0.000 1.038 152 D CB 0.451 41.333 40.800 0.136 0.000 1.278 152 D HN 0.215 nan 8.370 nan 0.000 0.564 153 P HA 0.080 nan 4.420 nan 0.000 0.236 153 P C 0.483 177.735 177.300 -0.079 0.000 1.172 153 P CA 0.923 63.858 63.100 -0.274 0.000 0.759 153 P CB 0.085 31.525 31.700 -0.434 0.000 0.843 154 A N -0.958 121.893 122.820 0.051 0.000 2.267 154 A HA 0.498 4.818 4.320 -0.000 0.000 0.213 154 A C 1.625 179.311 177.584 0.169 0.000 1.192 154 A CA 0.603 52.766 52.037 0.209 0.000 0.851 154 A CB -0.841 18.399 19.000 0.399 0.000 0.881 154 A HN 0.214 nan 8.150 nan 0.000 0.494 155 G N -1.867 107.018 108.800 0.142 0.000 2.132 155 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.234 155 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.234 155 G C -0.045 174.992 174.900 0.227 0.000 0.989 155 G CA 0.377 45.546 45.100 0.115 0.000 0.676 155 G HN 0.927 nan 8.290 nan 0.000 0.522 156 Y N 0.618 121.024 120.300 0.177 0.000 2.376 156 Y HA 0.696 5.246 4.550 -0.000 0.000 0.325 156 Y C -0.029 176.063 175.900 0.320 0.000 1.199 156 Y CA -0.927 57.304 58.100 0.219 0.000 1.206 156 Y CB 1.029 39.603 38.460 0.191 0.000 1.229 156 Y HN 0.842 nan 8.280 nan 0.000 0.480 157 Y N 3.516 123.380 120.300 -0.725 0.000 2.604 157 Y HA 0.679 5.229 4.550 -0.000 0.000 0.331 157 Y C -2.365 173.200 175.900 -0.559 0.000 1.158 157 Y CA -1.404 56.462 58.100 -0.390 0.000 1.056 157 Y CB 0.738 39.160 38.460 -0.063 0.000 1.330 157 Y HN 0.732 nan 8.280 nan 0.000 0.457 158 V N 1.372 121.008 119.914 -0.464 0.000 3.264 158 V HA 0.876 4.996 4.120 -0.000 0.000 0.294 158 V C -0.503 175.369 176.094 -0.371 0.000 1.429 158 V CA -0.179 61.766 62.300 -0.590 0.000 1.053 158 V CB 2.137 33.593 31.823 -0.612 0.000 1.128 158 V HN 1.527 nan 8.190 nan 0.000 0.452 159 G N 1.629 110.120 108.800 -0.515 0.000 2.400 159 G HA2 0.631 4.591 3.960 -0.000 0.000 0.301 159 G HA3 0.631 4.591 3.960 -0.000 0.000 0.301 159 G C -1.749 172.770 174.900 -0.635 0.000 1.154 159 G CA -0.147 44.434 45.100 -0.865 0.000 0.852 159 G HN 0.619 nan 8.290 nan 0.000 0.511 160 Y N -0.586 119.500 120.300 -0.356 0.000 2.570 160 Y HA 0.383 4.933 4.550 -0.000 0.000 0.345 160 Y C 1.313 177.132 175.900 -0.136 0.000 1.014 160 Y CA -0.998 57.001 58.100 -0.168 0.000 1.063 160 Y CB 2.646 41.048 38.460 -0.096 0.000 1.272 160 Y HN 0.506 nan 8.280 nan 0.000 0.477 161 K N 1.256 121.713 120.400 0.095 0.000 2.116 161 K HA 0.417 4.737 4.320 -0.000 0.000 0.203 161 K C 0.036 176.662 176.600 0.045 0.000 1.052 161 K CA 1.083 57.394 56.287 0.040 0.000 0.952 161 K CB 0.287 32.809 32.500 0.037 0.000 0.729 161 K HN 0.615 nan 8.250 nan 0.000 0.446 162 A N -0.070 122.800 122.820 0.083 0.000 2.566 162 A HA 0.578 4.898 4.320 -0.000 0.000 0.290 162 A C -1.111 176.473 177.584 -0.000 0.000 1.071 162 A CA -0.562 51.494 52.037 0.031 0.000 0.658 162 A CB 1.867 20.880 19.000 0.021 0.000 1.285 162 A HN -0.065 nan 8.150 nan 0.000 0.427 163 T N -1.310 113.183 114.554 -0.102 0.000 2.786 163 T HA 0.788 5.138 4.350 -0.000 0.000 0.316 163 T C -1.507 173.101 174.700 -0.153 0.000 1.503 163 T CA 0.453 62.409 62.100 -0.239 0.000 1.019 163 T CB 1.414 69.843 68.868 -0.733 0.000 1.415 163 T HN 2.436 nan 8.240 nan 0.000 0.496 164 A N 1.363 124.101 122.820 -0.137 0.000 2.539 164 A HA 0.892 5.212 4.320 -0.000 0.000 0.296 164 A C -0.860 176.684 177.584 -0.067 0.000 1.073 164 A CA -0.602 51.391 52.037 -0.073 0.000 0.700 164 A CB 2.053 21.039 19.000 -0.023 0.000 1.296 164 A HN 0.828 nan 8.150 nan 0.000 0.405 165 T N -0.148 114.380 114.554 -0.044 0.000 2.956 165 T HA 0.815 5.165 4.350 -0.000 0.000 0.312 165 T C -0.076 174.616 174.700 -0.013 0.000 1.151 165 T CA 0.190 62.277 62.100 -0.021 0.000 1.024 165 T CB 1.711 70.562 68.868 -0.029 0.000 1.140 165 T HN 2.487 nan 8.240 nan 0.000 0.473 166 G N 2.683 111.487 108.800 0.006 0.000 2.347 166 G HA2 0.173 4.133 3.960 -0.000 0.000 0.341 166 G HA3 0.173 4.133 3.960 -0.000 0.000 0.341 166 G C -2.698 172.211 174.900 0.015 0.000 1.287 166 G CA -0.701 44.398 45.100 -0.001 0.000 0.984 166 G HN 0.478 nan 8.290 nan 0.000 0.526 167 P HA -0.007 nan 4.420 nan 0.000 0.216 167 P C 0.980 178.292 177.300 0.019 0.000 1.150 167 P CA 1.518 64.628 63.100 0.017 0.000 0.843 167 P CB 0.078 31.784 31.700 0.009 0.000 0.787 168 K N -0.350 120.061 120.400 0.018 0.000 2.832 168 K HA 0.098 4.418 4.320 -0.000 0.000 0.211 168 K C 1.441 178.054 176.600 0.023 0.000 1.112 168 K CA -0.207 56.093 56.287 0.021 0.000 1.108 168 K CB 0.154 32.668 32.500 0.024 0.000 0.899 168 K HN 0.083 nan 8.250 nan 0.000 0.464 169 Q N 1.532 121.345 119.800 0.022 0.000 2.061 169 Q HA -0.271 4.069 4.340 -0.000 0.000 0.204 169 Q C 1.814 177.829 176.000 0.025 0.000 0.984 169 Q CA 1.951 57.767 55.803 0.020 0.000 0.846 169 Q CB 0.241 28.994 28.738 0.024 0.000 0.902 169 Q HN 0.342 nan 8.270 nan 0.000 0.421 170 Q N 0.613 120.429 119.800 0.026 0.000 2.096 170 Q HA -0.184 4.156 4.340 -0.000 0.000 0.204 170 Q C 1.713 177.731 176.000 0.031 0.000 0.982 170 Q CA 2.237 58.056 55.803 0.028 0.000 0.850 170 Q CB -0.093 28.659 28.738 0.023 0.000 0.901 170 Q HN 0.411 nan 8.270 nan 0.000 0.422 171 E N -0.157 120.060 120.200 0.029 0.000 2.051 171 E HA -0.137 4.213 4.350 -0.000 0.000 0.192 171 E C 1.902 178.527 176.600 0.041 0.000 0.991 171 E CA 1.628 58.047 56.400 0.031 0.000 0.799 171 E CB -0.258 29.457 29.700 0.027 0.000 0.748 171 E HN 0.490 nan 8.360 nan 0.000 0.449 172 I N 0.390 120.985 120.570 0.041 0.000 2.315 172 I HA -0.229 3.941 4.170 -0.000 0.000 0.248 172 I C 2.050 178.198 176.117 0.052 0.000 1.117 172 I CA 1.139 62.468 61.300 0.049 0.000 1.404 172 I CB -0.499 37.526 38.000 0.041 0.000 1.071 172 I HN 0.095 nan 8.210 nan 0.000 0.419 173 T N 0.467 115.047 114.554 0.043 0.000 2.674 173 T HA -0.174 4.176 4.350 -0.000 0.000 0.265 173 T C 2.079 176.816 174.700 0.062 0.000 1.039 173 T CA 2.329 64.458 62.100 0.049 0.000 1.150 173 T CB -0.561 68.334 68.868 0.046 0.000 0.864 173 T HN 0.563 nan 8.240 nan 0.000 0.427 174 T N 1.656 116.244 114.554 0.057 0.000 2.720 174 T HA -0.201 4.149 4.350 -0.000 0.000 0.268 174 T C 1.921 176.668 174.700 0.078 0.000 1.037 174 T CA 1.457 63.593 62.100 0.060 0.000 1.144 174 T CB -0.629 68.268 68.868 0.047 0.000 0.864 174 T HN 0.294 nan 8.240 nan 0.000 0.444 175 N N 1.772 120.522 118.700 0.084 0.000 2.043 175 N HA -0.096 4.644 4.740 -0.000 0.000 0.193 175 N C 1.992 177.594 175.510 0.154 0.000 1.037 175 N CA 1.736 54.857 53.050 0.119 0.000 0.851 175 N CB -0.488 38.071 38.487 0.120 0.000 1.027 175 N HN 0.497 nan 8.380 nan 0.000 0.422 176 L N 1.010 122.304 121.223 0.119 0.000 2.017 176 L HA -0.131 4.209 4.340 -0.000 0.000 0.208 176 L C 2.490 179.446 176.870 0.144 0.000 1.073 176 L CA 1.203 56.110 54.840 0.113 0.000 0.745 176 L CB -0.526 41.578 42.059 0.076 0.000 0.894 176 L HN 0.233 nan 8.230 nan 0.000 0.432 177 E N 0.395 120.661 120.200 0.110 0.000 2.065 177 E HA -0.273 4.077 4.350 -0.000 0.000 0.201 177 E C 1.919 178.581 176.600 0.103 0.000 1.016 177 E CA 1.955 58.413 56.400 0.096 0.000 0.818 177 E CB -0.296 29.448 29.700 0.074 0.000 0.749 177 E HN 0.578 nan 8.360 nan 0.000 0.453 178 N N -0.138 118.628 118.700 0.110 0.000 2.069 178 N HA -0.162 4.578 4.740 -0.000 0.000 0.191 178 N C 1.281 176.863 175.510 0.120 0.000 1.031 178 N CA 0.388 53.499 53.050 0.101 0.000 0.852 178 N CB -0.260 38.289 38.487 0.103 0.000 1.018 178 N HN 0.213 nan 8.380 nan 0.000 0.423 187 E N 2.317 122.174 120.200 -0.572 0.000 2.058 187 E HA -0.153 4.197 4.350 -0.000 0.000 0.194 187 E C 1.992 178.534 176.600 -0.097 0.000 0.997 187 E CA 2.126 58.245 56.400 -0.468 0.000 0.801 187 E CB -0.138 29.152 29.700 -0.683 0.000 0.746 187 E HN -0.090 nan 8.360 nan 0.000 0.450 188 K N 0.213 120.562 120.400 -0.085 0.000 2.148 188 K HA -0.035 4.285 4.320 -0.000 0.000 0.204 188 K C 2.051 178.714 176.600 0.104 0.000 1.050 188 K CA 0.601 56.898 56.287 0.015 0.000 0.942 188 K CB -0.349 32.154 32.500 0.005 0.000 0.724 188 K HN 0.092 nan 8.250 nan 0.000 0.446 189 V N 0.688 120.669 119.914 0.112 0.000 2.591 189 V HA -0.134 3.986 4.120 -0.000 0.000 0.249 189 V C 2.367 178.582 176.094 0.202 0.000 1.053 189 V CA 0.910 63.293 62.300 0.138 0.000 1.068 189 V CB -0.182 31.701 31.823 0.100 0.000 0.689 189 V HN -0.067 nan 8.190 nan 0.000 0.462 190 V N 0.060 120.099 119.914 0.209 0.000 2.358 190 V HA -0.251 3.869 4.120 -0.000 0.000 0.246 190 V C 2.387 178.579 176.094 0.164 0.000 1.047 190 V CA 1.992 64.410 62.300 0.197 0.000 1.035 190 V CB -0.588 31.388 31.823 0.255 0.000 0.658 190 V HN 0.603 nan 8.190 nan 0.000 0.452 191 E N -0.548 119.740 120.200 0.147 0.000 2.110 191 E HA -0.233 4.117 4.350 -0.000 0.000 0.193 191 E C 2.003 178.696 176.600 0.154 0.000 0.988 191 E CA 1.520 57.992 56.400 0.119 0.000 0.804 191 E CB -0.236 29.515 29.700 0.085 0.000 0.745 191 E HN 0.637 nan 8.360 nan 0.000 0.458 192 F N 1.547 121.539 119.950 0.070 0.000 2.102 192 F HA -0.182 4.345 4.527 -0.000 0.000 0.298 192 F C 2.161 178.043 175.800 0.137 0.000 1.105 192 F CA 1.469 59.533 58.000 0.107 0.000 1.239 192 F CB -0.438 38.579 39.000 0.029 0.000 0.991 192 F HN -0.047 nan 8.300 nan 0.000 0.474 193 A N 1.038 124.072 122.820 0.357 0.000 1.865 193 A HA -0.178 4.142 4.320 -0.000 0.000 0.217 193 A C 2.335 179.970 177.584 0.084 0.000 1.191 193 A CA 2.198 54.364 52.037 0.216 0.000 0.623 193 A CB -1.327 17.778 19.000 0.176 0.000 0.826 193 A HN 0.517 nan 8.150 nan 0.000 0.444 194 I N -0.706 119.907 120.570 0.072 0.000 2.315 194 I HA -0.207 3.963 4.170 -0.000 0.000 0.248 194 I C 2.594 178.753 176.117 0.069 0.000 1.117 194 I CA 1.595 62.930 61.300 0.058 0.000 1.404 194 I CB -0.756 37.279 38.000 0.057 0.000 1.071 194 I HN 0.264 nan 8.210 nan 0.000 0.419 195 T N -0.409 114.143 114.554 -0.002 0.000 2.622 195 T HA -0.226 4.124 4.350 -0.000 0.000 0.266 195 T C 1.842 176.429 174.700 -0.188 0.000 1.047 195 T CA 1.475 63.512 62.100 -0.106 0.000 1.159 195 T CB -0.463 68.291 68.868 -0.191 0.000 0.863 195 T HN 0.399 nan 8.240 nan 0.000 0.422 196 H N -0.038 118.867 119.070 -0.275 0.000 2.491 196 H HA 0.045 4.600 4.556 -0.000 0.000 0.290 196 H C 2.265 177.549 175.328 -0.074 0.000 1.050 196 H CA 1.358 57.266 56.048 -0.234 0.000 1.309 196 H CB -0.181 29.343 29.762 -0.396 0.000 1.392 196 H HN 0.305 nan 8.280 nan 0.000 0.554 197 M N 0.710 120.366 119.600 0.092 0.000 2.132 197 M HA -0.080 4.400 4.480 -0.000 0.000 0.263 197 M C 1.993 178.409 176.300 0.194 0.000 1.065 197 M CA 1.375 56.765 55.300 0.150 0.000 1.122 197 M CB -0.210 32.485 32.600 0.159 0.000 1.365 197 M HN 0.073 nan 8.290 nan 0.000 0.411 198 I N 0.314 120.991 120.570 0.180 0.000 2.179 198 I HA -0.298 3.872 4.170 -0.000 0.000 0.242 198 I C 1.803 177.891 176.117 -0.049 0.000 1.088 198 I CA 1.341 62.661 61.300 0.034 0.000 1.357 198 I CB -0.875 37.119 38.000 -0.009 0.000 1.051 198 I HN 0.290 nan 8.210 nan 0.000 0.409 199 D N 1.338 121.695 120.400 -0.071 0.000 2.103 199 D HA -0.202 4.438 4.640 -0.000 0.000 0.190 199 D C 2.244 178.520 176.300 -0.040 0.000 0.997 199 D CA 1.847 55.794 54.000 -0.089 0.000 0.833 199 D CB -0.395 40.308 40.800 -0.161 0.000 0.961 199 D HN 0.360 nan 8.370 nan 0.000 0.447 200 A N 0.314 123.132 122.820 -0.002 0.000 1.933 200 A HA -0.086 4.234 4.320 -0.000 0.000 0.218 200 A C 2.298 179.891 177.584 0.015 0.000 1.175 200 A CA 0.970 53.020 52.037 0.022 0.000 0.628 200 A CB -0.571 18.459 19.000 0.051 0.000 0.814 200 A HN 0.239 nan 8.150 nan 0.000 0.444 201 L N -1.505 119.728 121.223 0.018 0.000 2.529 201 L HA 0.196 4.536 4.340 -0.000 0.000 0.223 201 L C 1.533 178.376 176.870 -0.044 0.000 1.113 201 L CA 0.462 55.306 54.840 0.006 0.000 0.861 201 L CB -0.365 41.724 42.059 0.050 0.000 1.012 201 L HN 0.565 nan 8.230 nan 0.000 0.461 202 G N 1.472 110.232 108.800 -0.067 0.000 2.272 202 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.280 202 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.280 202 G C 0.027 174.840 174.900 -0.145 0.000 1.067 202 G CA 0.509 45.554 45.100 -0.091 0.000 0.902 202 G HN 0.308 nan 8.290 nan 0.000 0.500 203 T N -0.787 113.623 114.554 -0.241 0.000 2.933 203 T HA 0.535 4.885 4.350 -0.000 0.000 0.305 203 T C -0.511 173.802 174.700 -0.645 0.000 1.092 203 T CA -0.624 61.241 62.100 -0.391 0.000 1.008 203 T CB 2.375 70.993 68.868 -0.417 0.000 1.102 203 T HN 0.292 nan 8.240 nan 0.000 0.469 204 E N 0.946 120.834 120.200 -0.520 0.000 2.283 204 E HA 0.697 5.047 4.350 -0.000 0.000 0.267 204 E C -1.349 174.895 176.600 -0.594 0.000 1.045 204 E CA -0.333 55.801 56.400 -0.443 0.000 0.884 204 E CB 0.626 30.207 29.700 -0.199 0.000 1.106 204 E HN 0.443 nan 8.360 nan 0.000 0.408 205 F N 0.508 120.450 119.950 -0.013 0.000 2.577 205 F HA 0.453 4.980 4.527 -0.000 0.000 0.318 205 F C 0.271 176.068 175.800 -0.004 0.000 1.065 205 F CA -0.940 57.054 58.000 -0.008 0.000 0.929 205 F CB 1.985 40.981 39.000 -0.007 0.000 1.237 205 F HN 0.425 nan 8.300 nan 0.000 0.468 206 S N 0.430 116.261 115.700 0.219 0.000 2.704 206 S HA 0.329 4.799 4.470 -0.000 0.000 0.305 206 S C 0.653 175.312 174.600 0.099 0.000 1.107 206 S CA -0.805 57.465 58.200 0.117 0.000 0.993 206 S CB 1.733 64.979 63.200 0.077 0.000 1.110 206 S HN 0.807 nan 8.310 nan 0.000 0.534 207 K N 0.858 121.296 120.400 0.063 0.000 2.362 207 K HA -0.104 4.216 4.320 -0.000 0.000 0.202 207 K C 0.423 177.040 176.600 0.028 0.000 1.045 207 K CA 1.463 57.775 56.287 0.041 0.000 0.936 207 K CB -0.586 31.934 32.500 0.034 0.000 0.747 207 K HN 0.494 nan 8.250 nan 0.000 0.467 208 N N 0.864 119.586 118.700 0.037 0.000 2.236 208 N HA -0.001 4.739 4.740 -0.000 0.000 0.196 208 N C -0.049 175.478 175.510 0.029 0.000 1.114 208 N CA 0.321 53.387 53.050 0.026 0.000 0.859 208 N CB 0.652 39.155 38.487 0.028 0.000 0.982 208 N HN 0.268 nan 8.380 nan 0.000 0.493 209 D N 0.164 120.592 120.400 0.045 0.000 2.360 209 D HA 0.190 4.830 4.640 -0.000 0.000 0.210 209 D C 0.637 176.880 176.300 -0.094 0.000 1.047 209 D CA 0.308 54.343 54.000 0.059 0.000 0.854 209 D CB 1.233 42.192 40.800 0.265 0.000 0.936 209 D HN 0.191 nan 8.370 nan 0.000 0.514 210 L N -0.159 120.982 121.223 -0.137 0.000 2.279 210 L HA 0.534 4.874 4.340 -0.000 0.000 0.262 210 L C -0.317 176.484 176.870 -0.116 0.000 1.019 210 L CA -0.910 53.800 54.840 -0.218 0.000 0.823 210 L CB 2.486 44.366 42.059 -0.297 0.000 1.358 210 L HN -0.285 nan 8.230 nan 0.000 0.432 211 E N 0.246 120.376 120.200 -0.117 0.000 2.290 211 E HA 0.622 4.972 4.350 -0.000 0.000 0.274 211 E C -1.984 174.567 176.600 -0.082 0.000 0.889 211 E CA -0.493 55.862 56.400 -0.076 0.000 0.760 211 E CB 2.536 32.203 29.700 -0.055 0.000 1.206 211 E HN 0.282 nan 8.360 nan 0.000 0.419 212 V N 2.412 122.280 119.914 -0.077 0.000 2.789 212 V HA 0.849 4.969 4.120 -0.000 0.000 0.311 212 V C 0.109 176.107 176.094 -0.159 0.000 1.073 212 V CA -0.527 61.720 62.300 -0.089 0.000 0.921 212 V CB 2.001 33.790 31.823 -0.056 0.000 1.009 212 V HN 0.739 nan 8.190 nan 0.000 0.426 213 G N 1.909 110.598 108.800 -0.184 0.000 2.591 213 G HA2 0.717 4.677 3.960 -0.000 0.000 0.306 213 G HA3 0.717 4.677 3.960 -0.000 0.000 0.306 213 G C -1.645 172.964 174.900 -0.485 0.000 1.334 213 G CA -0.603 44.272 45.100 -0.374 0.000 0.981 213 G HN 0.597 nan 8.290 nan 0.000 0.491 214 V N 0.315 119.592 119.914 -1.062 0.000 2.709 214 V HA 0.819 4.939 4.120 -0.000 0.000 0.308 214 V C -0.006 175.556 176.094 -0.887 0.000 1.062 214 V CA -0.876 60.836 62.300 -0.981 0.000 0.901 214 V CB 1.775 32.682 31.823 -1.527 0.000 1.003 214 V HN 1.227 nan 8.190 nan 0.000 0.425 215 A N 2.732 125.396 122.820 -0.260 0.000 2.319 215 A HA 0.902 5.222 4.320 -0.000 0.000 0.310 215 A C -0.004 177.590 177.584 0.017 0.000 1.152 215 A CA -0.199 51.854 52.037 0.026 0.000 0.783 215 A CB 1.344 20.474 19.000 0.216 0.000 1.184 215 A HN 1.028 nan 8.150 nan 0.000 0.474 216 T N -0.774 113.828 114.554 0.080 0.000 2.883 216 T HA 0.638 4.988 4.350 -0.000 0.000 0.284 216 T C -0.079 174.693 174.700 0.120 0.000 1.041 216 T CA -0.919 61.251 62.100 0.117 0.000 1.007 216 T CB 0.798 69.763 68.868 0.162 0.000 1.220 216 T HN 0.515 nan 8.240 nan 0.000 0.552 217 K N 1.793 122.259 120.400 0.110 0.000 2.437 217 K HA 0.148 4.468 4.320 -0.000 0.000 0.277 217 K C -0.002 176.654 176.600 0.094 0.000 1.073 217 K CA 0.866 57.209 56.287 0.093 0.000 1.105 217 K CB -1.255 31.295 32.500 0.082 0.000 0.881 217 K HN 0.718 nan 8.250 nan 0.000 0.475 221 F N 6.245 126.267 119.950 0.120 0.000 2.507 221 F HA 0.740 5.267 4.527 -0.000 0.000 0.325 221 F C -1.531 174.319 175.800 0.084 0.000 1.116 221 F CA -0.523 57.481 58.000 0.007 0.000 0.930 221 F CB 0.891 39.875 39.000 -0.026 0.000 1.146 221 F HN 0.433 nan 8.300 nan 0.000 0.447 222 F N 1.889 121.223 119.950 -1.026 0.000 2.662 222 F HA 0.769 5.296 4.527 -0.000 0.000 0.312 222 F C -0.907 174.369 175.800 -0.873 0.000 1.113 222 F CA -0.956 56.596 58.000 -0.747 0.000 0.951 222 F CB 1.189 39.929 39.000 -0.434 0.000 1.344 222 F HN 0.530 nan 8.300 nan 0.000 0.462 223 T N 0.118 114.442 114.554 -0.383 0.000 2.925 223 T HA 0.722 5.072 4.350 -0.000 0.000 0.285 223 T C -0.509 174.134 174.700 -0.095 0.000 1.021 223 T CA -0.831 61.080 62.100 -0.315 0.000 1.042 223 T CB 1.492 70.260 68.868 -0.167 0.000 1.037 223 T HN 0.773 nan 8.240 nan 0.000 0.481 224 L N 2.233 123.404 121.223 -0.088 0.000 2.421 224 L HA 0.529 4.869 4.340 -0.000 0.000 0.263 224 L C 1.066 177.946 176.870 0.018 0.000 1.122 224 L CA -0.970 53.884 54.840 0.024 0.000 0.804 224 L CB 1.438 43.530 42.059 0.056 0.000 1.150 224 L HN 0.994 nan 8.230 nan 0.000 0.457 225 S N 0.262 115.988 115.700 0.044 0.000 2.687 225 S HA 0.468 4.938 4.470 -0.000 0.000 0.283 225 S C 0.923 175.540 174.600 0.029 0.000 1.170 225 S CA -0.209 58.007 58.200 0.026 0.000 1.008 225 S CB 1.688 64.905 63.200 0.029 0.000 1.026 225 S HN 0.696 nan 8.310 nan 0.000 0.541 226 A N 1.054 123.885 122.820 0.018 0.000 1.927 226 A HA -0.163 4.157 4.320 -0.000 0.000 0.220 226 A C 2.092 179.694 177.584 0.030 0.000 1.185 226 A CA 1.858 53.907 52.037 0.020 0.000 0.639 226 A CB -0.996 18.014 19.000 0.015 0.000 0.820 226 A HN 0.846 nan 8.150 nan 0.000 0.451 227 E N 0.154 120.373 120.200 0.032 0.000 2.072 227 E HA -0.139 4.211 4.350 -0.000 0.000 0.191 227 E C 1.801 178.432 176.600 0.052 0.000 0.985 227 E CA 1.270 57.692 56.400 0.037 0.000 0.801 227 E CB -0.774 28.945 29.700 0.031 0.000 0.750 227 E HN 0.821 nan 8.360 nan 0.000 0.452 228 N N 0.703 119.445 118.700 0.071 0.000 2.104 228 N HA -0.129 4.611 4.740 -0.000 0.000 0.190 228 N C 2.008 177.583 175.510 0.108 0.000 1.024 228 N CA 0.926 54.044 53.050 0.113 0.000 0.853 228 N CB -0.101 38.484 38.487 0.164 0.000 1.008 228 N HN 0.129 nan 8.380 nan 0.000 0.424 229 I N 0.919 121.537 120.570 0.081 0.000 2.202 229 I HA -0.202 3.968 4.170 -0.000 0.000 0.242 229 I C 2.560 178.709 176.117 0.054 0.000 1.091 229 I CA 1.120 62.459 61.300 0.065 0.000 1.368 229 I CB -0.570 37.452 38.000 0.036 0.000 1.058 229 I HN 0.153 nan 8.210 nan 0.000 0.410 230 E N 1.850 122.078 120.200 0.046 0.000 2.049 230 E HA -0.319 4.031 4.350 -0.000 0.000 0.198 230 E C 2.029 178.651 176.600 0.037 0.000 1.007 230 E CA 2.141 58.565 56.400 0.040 0.000 0.809 230 E CB -0.345 29.375 29.700 0.033 0.000 0.749 230 E HN 0.487 nan 8.360 nan 0.000 0.450 231 E N -0.621 119.602 120.200 0.037 0.000 2.160 231 E HA -0.285 4.065 4.350 -0.000 0.000 0.195 231 E C 2.136 178.750 176.600 0.024 0.000 0.991 231 E CA 1.174 57.590 56.400 0.027 0.000 0.810 231 E CB -0.089 29.627 29.700 0.028 0.000 0.742 231 E HN 0.048 nan 8.360 nan 0.000 0.466 232 R N -0.267 120.257 120.500 0.041 0.000 2.093 232 R HA -0.012 4.328 4.340 -0.000 0.000 0.224 232 R C 2.177 178.501 176.300 0.040 0.000 1.101 232 R CA 0.657 56.782 56.100 0.041 0.000 0.979 232 R CB -0.338 30.005 30.300 0.072 0.000 0.877 232 R HN 0.193 nan 8.270 nan 0.000 0.441 233 L N -0.419 120.832 121.223 0.046 0.000 2.056 233 L HA -0.082 4.258 4.340 -0.000 0.000 0.207 233 L C 2.089 178.980 176.870 0.034 0.000 1.078 233 L CA 1.327 56.197 54.840 0.050 0.000 0.749 233 L CB -0.641 41.454 42.059 0.060 0.000 0.901 233 L HN -0.001 nan 8.230 nan 0.000 0.433 234 V N -0.404 119.526 119.914 0.027 0.000 2.407 234 V HA -0.304 3.816 4.120 -0.000 0.000 0.248 234 V C 2.690 178.791 176.094 0.012 0.000 1.055 234 V CA 1.546 63.856 62.300 0.017 0.000 1.049 234 V CB -1.089 30.742 31.823 0.013 0.000 0.662 234 V HN 0.506 nan 8.190 nan 0.000 0.455 235 A N 1.030 123.856 122.820 0.011 0.000 1.877 235 A HA -0.197 4.123 4.320 -0.000 0.000 0.216 235 A C 2.084 179.673 177.584 0.009 0.000 1.186 235 A CA 2.152 54.192 52.037 0.005 0.000 0.620 235 A CB -0.616 18.383 19.000 -0.001 0.000 0.822 235 A HN 0.698 nan 8.150 nan 0.000 0.443 236 I N -1.955 118.625 120.570 0.016 0.000 2.614 236 I HA 0.047 4.217 4.170 -0.000 0.000 0.258 236 I C 2.213 178.333 176.117 0.005 0.000 1.189 236 I CA 1.285 62.593 61.300 0.013 0.000 1.462 236 I CB -0.791 37.220 38.000 0.020 0.000 1.092 236 I HN 0.134 nan 8.210 nan 0.000 0.442 237 A N 0.794 123.619 122.820 0.007 0.000 1.969 237 A HA -0.051 4.269 4.320 -0.000 0.000 0.218 237 A C 1.718 179.301 177.584 -0.002 0.000 1.169 237 A CA 1.039 53.077 52.037 0.002 0.000 0.635 237 A CB -0.719 18.284 19.000 0.005 0.000 0.810 237 A HN 0.632 nan 8.150 nan 0.000 0.445 238 E N -0.604 119.597 120.200 0.000 0.000 2.368 238 E HA 0.186 4.536 4.350 -0.000 0.000 0.283 238 E C 0.370 176.969 176.600 -0.000 0.000 1.476 238 E CA -0.110 56.290 56.400 -0.001 0.000 1.786 238 E CB 0.123 29.823 29.700 -0.000 0.000 1.518 238 E HN 0.686 nan 8.360 nan 0.000 0.456 239 Q N -0.114 119.685 119.800 -0.003 0.000 1.812 239 Q HA 0.029 4.369 4.340 -0.000 0.000 0.196 239 Q C -0.340 175.655 176.000 -0.008 0.000 0.679 239 Q CA 0.010 55.812 55.803 -0.002 0.000 0.793 239 Q CB 0.850 29.589 28.738 0.002 0.000 1.215 239 Q HN 0.184 nan 8.270 nan 0.000 0.412 240 D N 0.000 120.392 120.400 -0.013 0.000 6.856 240 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 240 D CA 0.000 53.989 54.000 -0.019 0.000 0.868 240 D CB 0.000 40.784 40.800 -0.027 0.000 0.688 240 D HN 0.000 nan 8.370 nan 0.000 0.683