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 1caz_1_A DATA FIRST_RESID 3 DATA SEQUENCE HHWGYGKHNG PEHWHKDFPI AKGERQSPVD IDTHTAKYDP SLKPLSVSYD DATA SEQUENCE QATSLRILNN GHAFNVEFDD SQDKAVLKGG PLDGTYRLIQ FHFHWGSLDG DATA SEQUENCE QGSQHTVDKK 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 0.000 175.385 175.328 0.094 0.000 0.993 3 H CA 0.000 56.048 56.048 -0.000 0.000 1.023 3 H CB 0.000 29.750 29.762 -0.020 0.000 1.292 4 H N 1.890 120.833 119.070 -0.213 0.000 2.511 4 H HA 0.159 4.711 4.556 -0.007 0.000 0.346 4 H C -0.197 175.104 175.328 -0.045 0.000 1.128 4 H CA -0.237 55.719 56.048 -0.152 0.000 1.342 4 H CB 0.154 29.784 29.762 -0.220 0.000 1.470 4 H HN 0.518 nan 8.280 nan 0.000 0.546 5 W N 3.417 124.701 121.300 -0.026 0.000 2.209 5 W HA 0.406 5.086 4.660 0.033 0.000 0.344 5 W C -0.510 175.871 176.519 -0.230 0.000 1.285 5 W CA 0.071 57.324 57.345 -0.153 0.000 1.267 5 W CB -0.163 28.978 29.460 -0.532 0.000 1.167 5 W HN 0.644 nan 8.180 nan 0.000 0.574 6 G N 2.156 110.980 108.800 0.041 0.000 2.588 6 G HA2 0.354 4.311 3.960 -0.006 0.000 0.281 6 G HA3 0.354 4.311 3.960 -0.006 0.000 0.281 6 G C -1.808 172.923 174.900 -0.280 0.000 1.223 6 G CA -0.733 44.141 45.100 -0.376 0.000 0.871 6 G HN 0.469 nan 8.290 nan 0.000 0.492 7 Y N 0.934 121.146 120.300 -0.146 0.000 2.682 7 Y HA 0.476 5.015 4.550 -0.019 0.000 0.251 7 Y C 1.495 177.312 175.900 -0.139 0.000 1.172 7 Y CA -0.208 57.832 58.100 -0.101 0.000 1.186 7 Y CB 0.934 39.323 38.460 -0.119 0.000 1.216 7 Y HN 0.652 nan 8.280 nan 0.000 0.540 8 G N 0.040 108.815 108.800 -0.042 0.000 2.543 8 G HA2 0.149 4.106 3.960 -0.006 0.000 0.290 8 G HA3 0.149 4.106 3.960 -0.006 0.000 0.290 8 G C 0.816 175.683 174.900 -0.054 0.000 1.310 8 G CA -0.361 44.723 45.100 -0.027 0.000 1.025 8 G HN 0.104 nan 8.290 nan 0.000 0.502 9 K N -1.072 119.263 120.400 -0.108 0.000 2.147 9 K HA -0.067 4.250 4.320 -0.006 0.000 0.205 9 K C 1.924 178.308 176.600 -0.359 0.000 1.049 9 K CA 1.674 57.812 56.287 -0.248 0.000 0.936 9 K CB -0.328 31.931 32.500 -0.400 0.000 0.722 9 K HN 0.665 nan 8.250 nan 0.000 0.446 10 H N -1.360 117.673 119.070 -0.061 0.000 2.562 10 H HA 0.138 4.690 4.556 -0.008 0.000 0.267 10 H C 0.238 175.292 175.328 -0.457 0.000 0.959 10 H CA 0.863 56.772 56.048 -0.231 0.000 1.204 10 H CB 0.288 29.977 29.762 -0.122 0.000 1.430 10 H HN 0.352 nan 8.280 nan 0.000 0.545 11 N N -0.327 118.292 118.700 -0.135 0.000 2.240 11 N HA 0.103 4.839 4.740 -0.006 0.000 0.240 11 N C 0.515 176.141 175.510 0.194 0.000 1.277 11 N CA 0.114 53.158 53.050 -0.010 0.000 0.873 11 N CB -0.044 38.482 38.487 0.065 0.000 1.222 11 N HN 0.133 nan 8.380 nan 0.000 0.507 12 G N 1.246 110.104 108.800 0.096 0.000 2.651 12 G HA2 0.287 4.243 3.960 -0.006 0.000 0.260 12 G HA3 0.287 4.243 3.960 -0.006 0.000 0.260 12 G C -1.445 173.148 174.900 -0.511 0.000 1.216 12 G CA -1.086 43.970 45.100 -0.073 0.000 0.913 12 G HN -0.069 nan 8.290 nan 0.000 0.535 13 P HA -0.154 nan 4.420 nan 0.000 0.218 13 P C 1.538 178.370 177.300 -0.780 0.000 1.152 13 P CA 1.172 63.313 63.100 -1.599 0.000 0.857 13 P CB 0.244 31.316 31.700 -1.047 0.000 0.787 14 E N -1.926 118.028 120.200 -0.411 0.000 2.409 14 E HA -0.148 4.198 4.350 -0.006 0.000 0.198 14 E C 1.553 178.053 176.600 -0.168 0.000 1.024 14 E CA 0.947 57.194 56.400 -0.256 0.000 0.861 14 E CB -0.682 28.855 29.700 -0.272 0.000 0.788 14 E HN 0.556 nan 8.360 nan 0.000 0.521 15 H N -2.284 116.756 119.070 -0.051 0.000 2.740 15 H HA 0.025 4.579 4.556 -0.004 0.000 0.265 15 H C 1.175 176.593 175.328 0.151 0.000 0.978 15 H CA -0.119 55.969 56.048 0.067 0.000 1.198 15 H CB 0.200 30.015 29.762 0.087 0.000 1.467 15 H HN 0.194 nan 8.280 nan 0.000 0.511 16 W N 2.003 123.406 121.300 0.171 0.000 2.331 16 W HA -0.169 4.488 4.660 -0.005 0.000 0.291 16 W C 2.367 178.965 176.519 0.130 0.000 1.214 16 W CA 1.445 58.884 57.345 0.157 0.000 1.228 16 W CB -1.300 28.199 29.460 0.065 0.000 1.135 16 W HN 0.587 nan 8.180 nan 0.000 0.537 17 H N -0.795 118.455 119.070 0.300 0.000 2.457 17 H HA -0.073 4.480 4.556 -0.005 0.000 0.297 17 H C 1.855 177.251 175.328 0.114 0.000 1.092 17 H CA 1.886 58.042 56.048 0.181 0.000 1.309 17 H CB -0.678 29.141 29.762 0.096 0.000 1.382 17 H HN 0.051 nan 8.280 nan 0.000 0.535 18 K N 0.073 120.173 120.400 -0.500 0.000 2.097 18 K HA -0.097 4.219 4.320 -0.006 0.000 0.205 18 K C 1.132 177.616 176.600 -0.193 0.000 1.050 18 K CA 1.464 57.558 56.287 -0.321 0.000 0.938 18 K CB 0.189 32.518 32.500 -0.286 0.000 0.718 18 K HN 0.459 nan 8.250 nan 0.000 0.442 19 D N -0.958 119.310 120.400 -0.220 0.000 2.366 19 D HA 0.042 4.679 4.640 -0.006 0.000 0.205 19 D C -0.443 175.321 176.300 -0.894 0.000 1.022 19 D CA 0.581 54.257 54.000 -0.540 0.000 0.868 19 D CB 0.543 40.966 40.800 -0.629 0.000 0.953 19 D HN 0.029 nan 8.370 nan 0.000 0.514 20 F N 0.216 120.172 119.950 0.010 0.000 2.809 20 F HA 0.289 4.811 4.527 -0.008 0.000 0.369 20 F C -1.932 173.895 175.800 0.046 0.000 1.225 20 F CA -1.984 56.012 58.000 -0.006 0.000 1.201 20 F CB 1.822 40.773 39.000 -0.082 0.000 1.527 20 F HN -0.260 nan 8.300 nan 0.000 0.565 21 P HA -0.157 nan 4.420 nan 0.000 0.221 21 P C 1.996 179.377 177.300 0.136 0.000 1.145 21 P CA 1.193 64.370 63.100 0.128 0.000 0.795 21 P CB 0.482 32.224 31.700 0.071 0.000 0.775 22 I N -0.917 119.735 120.570 0.138 0.000 2.850 22 I HA -0.214 3.952 4.170 -0.006 0.000 0.266 22 I C 1.837 178.027 176.117 0.121 0.000 1.257 22 I CA 0.561 61.926 61.300 0.110 0.000 1.465 22 I CB -0.190 37.864 38.000 0.089 0.000 1.091 22 I HN -0.086 nan 8.210 nan 0.000 0.467 23 A N 0.428 123.351 122.820 0.172 0.000 2.032 23 A HA -0.230 4.087 4.320 -0.006 0.000 0.221 23 A C 2.065 179.722 177.584 0.121 0.000 1.165 23 A CA 1.508 53.654 52.037 0.182 0.000 0.645 23 A CB -0.316 18.854 19.000 0.283 0.000 0.807 23 A HN 0.434 nan 8.150 nan 0.000 0.453 24 K N -0.155 120.305 120.400 0.100 0.000 2.437 24 K HA 0.200 4.517 4.320 -0.006 0.000 0.205 24 K C 0.951 177.579 176.600 0.047 0.000 1.026 24 K CA 0.106 56.422 56.287 0.049 0.000 1.153 24 K CB 0.354 32.869 32.500 0.024 0.000 0.863 24 K HN 0.426 nan 8.250 nan 0.000 0.502 25 G N 0.933 109.771 108.800 0.063 0.000 2.631 25 G HA2 -0.060 3.896 3.960 -0.006 0.000 0.271 25 G HA3 -0.060 3.896 3.960 -0.006 0.000 0.271 25 G C 0.523 175.456 174.900 0.054 0.000 1.302 25 G CA -0.310 44.824 45.100 0.058 0.000 1.002 25 G HN 0.120 nan 8.290 nan 0.000 0.519 26 E N -0.730 119.503 120.200 0.055 0.000 2.474 26 E HA 0.003 4.349 4.350 -0.006 0.000 0.194 26 E C 1.371 178.019 176.600 0.080 0.000 1.041 26 E CA 0.199 56.633 56.400 0.056 0.000 0.874 26 E CB 0.378 30.107 29.700 0.049 0.000 0.914 26 E HN 0.648 nan 8.360 nan 0.000 0.498 27 R N 0.274 120.831 120.500 0.096 0.000 2.647 27 R HA 0.214 4.551 4.340 -0.006 0.000 0.295 27 R C -0.223 176.179 176.300 0.171 0.000 1.267 27 R CA -0.391 55.794 56.100 0.142 0.000 1.386 27 R CB 0.273 30.655 30.300 0.136 0.000 1.309 27 R HN -0.250 nan 8.270 nan 0.000 0.692 28 Q N 0.823 120.710 119.800 0.146 0.000 2.260 28 Q HA 0.404 4.740 4.340 -0.006 0.000 0.242 28 Q C -0.515 175.588 176.000 0.172 0.000 0.932 28 Q CA -0.191 55.700 55.803 0.146 0.000 0.891 28 Q CB 2.129 30.927 28.738 0.099 0.000 1.222 28 Q HN 0.378 nan 8.270 nan 0.000 0.453 29 S N 2.125 117.925 115.700 0.166 0.000 2.566 29 S HA 0.662 5.128 4.470 -0.006 0.000 0.298 29 S C -2.349 172.244 174.600 -0.012 0.000 1.083 29 S CA -1.126 57.125 58.200 0.084 0.000 0.978 29 S CB 2.104 65.374 63.200 0.117 0.000 1.073 29 S HN 0.447 nan 8.310 nan 0.000 0.491 30 P HA 0.532 nan 4.420 nan 0.000 0.284 30 P C -0.940 176.199 177.300 -0.268 0.000 1.292 30 P CA -0.491 62.316 63.100 -0.487 0.000 0.800 30 P CB 0.666 31.895 31.700 -0.785 0.000 1.188 31 V N -4.063 115.683 119.914 -0.279 0.000 3.102 31 V HA 0.585 4.702 4.120 -0.006 0.000 0.312 31 V C -0.818 175.191 176.094 -0.141 0.000 1.135 31 V CA -1.085 61.091 62.300 -0.207 0.000 1.022 31 V CB 1.495 33.106 31.823 -0.353 0.000 1.056 31 V HN 0.452 nan 8.190 nan 0.000 0.436 32 D N 0.910 121.223 120.400 -0.144 0.000 2.264 32 D HA 0.464 5.101 4.640 -0.006 0.000 0.250 32 D C -0.407 175.778 176.300 -0.192 0.000 1.113 32 D CA -0.216 53.708 54.000 -0.127 0.000 0.871 32 D CB 1.023 41.758 40.800 -0.107 0.000 1.167 32 D HN 0.643 nan 8.370 nan 0.000 0.447 33 I N 3.448 123.880 120.570 -0.230 0.000 2.301 33 I HA 0.120 4.287 4.170 -0.006 0.000 0.292 33 I C 0.112 176.028 176.117 -0.335 0.000 1.046 33 I CA -0.489 60.572 61.300 -0.397 0.000 1.282 33 I CB 0.892 38.463 38.000 -0.715 0.000 1.409 33 I HN 0.368 nan 8.210 nan 0.000 0.484 34 D N 5.349 125.600 120.400 -0.247 0.000 2.365 34 D HA 0.025 4.661 4.640 -0.006 0.000 0.237 34 D C 1.394 177.592 176.300 -0.170 0.000 1.190 34 D CA -0.189 53.722 54.000 -0.148 0.000 0.867 34 D CB 1.267 42.024 40.800 -0.072 0.000 1.050 34 D HN 0.665 nan 8.370 nan 0.000 0.491 35 T N 1.161 115.585 114.554 -0.216 0.000 2.962 35 T HA -0.143 4.203 4.350 -0.006 0.000 0.270 35 T C 1.295 175.859 174.700 -0.227 0.000 1.088 35 T CA 0.927 62.914 62.100 -0.189 0.000 1.127 35 T CB -0.215 68.579 68.868 -0.123 0.000 0.883 35 T HN 0.472 nan 8.240 nan 0.000 0.493 36 H N 0.009 119.101 119.070 0.036 0.000 2.548 36 H HA 0.250 4.802 4.556 -0.005 0.000 0.265 36 H C 1.310 176.648 175.328 0.018 0.000 0.969 36 H CA 0.778 56.844 56.048 0.031 0.000 1.155 36 H CB 0.325 30.098 29.762 0.018 0.000 1.394 36 H HN 0.402 nan 8.280 nan 0.000 0.570 37 T N -0.077 114.521 114.554 0.073 0.000 3.003 37 T HA 0.293 4.640 4.350 -0.006 0.000 0.261 37 T C 0.883 175.600 174.700 0.028 0.000 1.003 37 T CA -0.063 62.065 62.100 0.047 0.000 0.917 37 T CB 0.309 69.196 68.868 0.032 0.000 1.084 37 T HN 0.306 nan 8.240 nan 0.000 0.522 38 A N 2.058 124.893 122.820 0.025 0.000 2.440 38 A HA 0.447 4.763 4.320 -0.006 0.000 0.251 38 A C 0.353 177.972 177.584 0.057 0.000 1.089 38 A CA 0.049 52.118 52.037 0.054 0.000 0.779 38 A CB 0.269 19.343 19.000 0.123 0.000 1.022 38 A HN 0.012 nan 8.150 nan 0.000 0.492 39 K N 2.346 122.777 120.400 0.052 0.000 2.253 39 K HA 0.158 4.474 4.320 -0.006 0.000 0.277 39 K C -0.973 175.638 176.600 0.018 0.000 1.053 39 K CA -0.348 55.961 56.287 0.037 0.000 0.892 39 K CB 0.696 33.208 32.500 0.020 0.000 1.102 39 K HN 0.683 nan 8.250 nan 0.000 0.469 40 Y N 3.234 123.475 120.300 -0.099 0.000 2.620 40 Y HA -0.018 4.528 4.550 -0.006 0.000 0.330 40 Y C -0.219 175.623 175.900 -0.096 0.000 1.186 40 Y CA -0.099 57.908 58.100 -0.155 0.000 1.467 40 Y CB 0.415 38.781 38.460 -0.158 0.000 1.262 40 Y HN 0.461 nan 8.280 nan 0.000 0.550 41 D N 8.889 128.875 120.400 -0.690 0.000 2.469 41 D HA 0.270 4.907 4.640 -0.006 0.000 0.251 41 D C -2.364 173.492 176.300 -0.740 0.000 1.173 41 D CA -2.452 51.211 54.000 -0.562 0.000 0.882 41 D CB 1.762 42.417 40.800 -0.241 0.000 1.129 41 D HN 0.401 nan 8.370 nan 0.000 0.549 42 P HA -0.027 nan 4.420 nan 0.000 0.245 42 P C 0.857 178.034 177.300 -0.203 0.000 1.212 42 P CA 0.260 63.072 63.100 -0.482 0.000 0.774 42 P CB 0.262 31.790 31.700 -0.287 0.000 0.999 43 S N -0.972 114.618 115.700 -0.183 0.000 2.558 43 S HA 0.072 4.539 4.470 -0.006 0.000 0.217 43 S C 0.813 175.378 174.600 -0.059 0.000 0.975 43 S CA -0.345 57.801 58.200 -0.091 0.000 0.912 43 S CB -0.797 62.359 63.200 -0.074 0.000 0.776 43 S HN 0.048 nan 8.310 nan 0.000 0.526 44 L N 2.660 123.836 121.223 -0.079 0.000 2.367 44 L HA 0.330 4.667 4.340 -0.006 0.000 0.275 44 L C 0.475 177.364 176.870 0.033 0.000 1.129 44 L CA -0.365 54.476 54.840 0.003 0.000 0.839 44 L CB 0.855 42.915 42.059 0.002 0.000 1.133 44 L HN 0.182 nan 8.230 nan 0.000 0.453 45 K N 3.843 124.281 120.400 0.064 0.000 2.107 45 K HA 0.357 4.674 4.320 -0.006 0.000 0.251 45 K C -2.281 174.388 176.600 0.115 0.000 1.012 45 K CA -1.607 54.714 56.287 0.056 0.000 0.920 45 K CB 0.458 32.973 32.500 0.026 0.000 1.033 45 K HN 0.277 nan 8.250 nan 0.000 0.478 46 P HA 0.119 nan 4.420 nan 0.000 0.274 46 P C -0.432 176.901 177.300 0.055 0.000 1.231 46 P CA -0.205 62.957 63.100 0.102 0.000 0.790 46 P CB 0.481 32.206 31.700 0.042 0.000 0.951 47 L N 0.905 122.156 121.223 0.047 0.000 2.453 47 L HA 0.292 4.629 4.340 -0.006 0.000 0.261 47 L C 0.859 177.661 176.870 -0.114 0.000 1.179 47 L CA 0.190 54.964 54.840 -0.111 0.000 0.813 47 L CB 0.528 42.470 42.059 -0.195 0.000 1.110 47 L HN 0.361 nan 8.230 nan 0.000 0.466 48 S N 1.406 117.013 115.700 -0.156 0.000 2.669 48 S HA 0.488 4.954 4.470 -0.006 0.000 0.315 48 S C -0.809 173.657 174.600 -0.222 0.000 1.106 48 S CA -0.617 57.492 58.200 -0.151 0.000 1.107 48 S CB 0.875 64.009 63.200 -0.111 0.000 0.990 48 S HN 0.263 nan 8.310 nan 0.000 0.471 49 V N 5.289 125.039 119.914 -0.274 0.000 2.328 49 V HA 0.443 4.560 4.120 -0.006 0.000 0.278 49 V C -0.233 175.620 176.094 -0.402 0.000 1.021 49 V CA -0.596 61.423 62.300 -0.467 0.000 0.838 49 V CB 1.306 32.764 31.823 -0.608 0.000 0.999 49 V HN 0.891 nan 8.190 nan 0.000 0.447 50 S N 5.447 120.985 115.700 -0.271 0.000 2.528 50 S HA 0.472 4.938 4.470 -0.006 0.000 0.303 50 S C -0.314 174.351 174.600 0.109 0.000 1.123 50 S CA -0.474 57.672 58.200 -0.091 0.000 1.138 50 S CB 0.256 63.438 63.200 -0.029 0.000 0.984 50 S HN 0.627 nan 8.310 nan 0.000 0.474 51 Y N 1.861 122.140 120.300 -0.034 0.000 2.584 51 Y HA 0.140 4.688 4.550 -0.003 0.000 0.254 51 Y C 1.598 177.490 175.900 -0.014 0.000 1.177 51 Y CA -1.619 56.461 58.100 -0.033 0.000 1.216 51 Y CB -0.304 38.129 38.460 -0.045 0.000 1.172 51 Y HN 0.612 nan 8.280 nan 0.000 0.529 52 D N -0.821 119.657 120.400 0.130 0.000 2.264 52 D HA -0.147 4.490 4.640 -0.006 0.000 0.208 52 D C 0.841 177.183 176.300 0.070 0.000 0.966 52 D CA 0.945 54.990 54.000 0.076 0.000 0.864 52 D CB 0.095 40.919 40.800 0.040 0.000 0.933 52 D HN 0.308 nan 8.370 nan 0.000 0.499 53 Q N 0.256 120.103 119.800 0.078 0.000 2.198 53 Q HA 0.325 4.661 4.340 -0.006 0.000 0.209 53 Q C 0.342 176.395 176.000 0.089 0.000 0.848 53 Q CA -0.229 55.615 55.803 0.068 0.000 0.974 53 Q CB 1.056 29.827 28.738 0.055 0.000 1.115 53 Q HN 0.272 nan 8.270 nan 0.000 0.494 54 A N 1.521 124.401 122.820 0.101 0.000 2.584 54 A HA 0.135 4.451 4.320 -0.006 0.000 0.239 54 A C 0.076 177.799 177.584 0.232 0.000 1.043 54 A CA 0.703 52.827 52.037 0.144 0.000 0.756 54 A CB 0.108 19.141 19.000 0.056 0.000 0.963 54 A HN 0.083 nan 8.150 nan 0.000 0.511 55 T N 2.816 117.564 114.554 0.324 0.000 2.912 55 T HA 0.446 4.793 4.350 -0.006 0.000 0.326 55 T C 0.227 175.024 174.700 0.162 0.000 1.080 55 T CA -0.027 62.197 62.100 0.207 0.000 1.000 55 T CB 0.589 69.529 68.868 0.120 0.000 1.008 55 T HN 0.940 nan 8.240 nan 0.000 0.473 56 S N 3.334 119.000 115.700 -0.056 0.000 2.584 56 S HA 0.538 5.005 4.470 -0.006 0.000 0.273 56 S C 0.797 175.248 174.600 -0.249 0.000 1.311 56 S CA -0.813 57.057 58.200 -0.551 0.000 1.034 56 S CB 0.915 63.797 63.200 -0.530 0.000 0.939 56 S HN 0.593 nan 8.310 nan 0.000 0.513 57 L N 0.626 121.700 121.223 -0.248 0.000 2.641 57 L HA 0.491 4.828 4.340 -0.006 0.000 0.207 57 L C 1.228 178.066 176.870 -0.054 0.000 1.049 57 L CA 0.019 54.794 54.840 -0.108 0.000 0.866 57 L CB 0.197 42.211 42.059 -0.075 0.000 1.264 57 L HN 0.645 nan 8.230 nan 0.000 0.483 58 R N -0.313 120.143 120.500 -0.072 0.000 2.734 58 R HA 0.576 4.913 4.340 -0.006 0.000 0.271 58 R C -1.920 174.316 176.300 -0.107 0.000 1.021 58 R CA -0.605 55.474 56.100 -0.034 0.000 0.893 58 R CB 3.037 33.297 30.300 -0.067 0.000 1.244 58 R HN -0.047 nan 8.270 nan 0.000 0.464 59 I N 2.988 123.474 120.570 -0.141 0.000 2.509 59 I HA 0.508 4.674 4.170 -0.006 0.000 0.293 59 I C -1.773 174.238 176.117 -0.176 0.000 1.020 59 I CA -1.021 60.111 61.300 -0.279 0.000 1.088 59 I CB 1.752 39.394 38.000 -0.596 0.000 1.267 59 I HN 0.554 nan 8.210 nan 0.000 0.430 60 L N 7.606 128.751 121.223 -0.131 0.000 2.422 60 L HA 0.554 4.891 4.340 -0.006 0.000 0.264 60 L C -1.446 175.395 176.870 -0.049 0.000 0.984 60 L CA -0.330 54.456 54.840 -0.091 0.000 0.819 60 L CB 1.861 43.867 42.059 -0.088 0.000 1.330 60 L HN 0.624 nan 8.230 nan 0.000 0.410 61 N N 2.455 121.126 118.700 -0.048 0.000 2.439 61 N HA 0.197 4.933 4.740 -0.006 0.000 0.249 61 N C -0.226 175.243 175.510 -0.068 0.000 1.003 61 N CA -0.244 52.797 53.050 -0.016 0.000 0.942 61 N CB 0.789 39.267 38.487 -0.016 0.000 1.115 61 N HN 0.798 nan 8.380 nan 0.000 0.505 62 N N 3.065 121.682 118.700 -0.139 0.000 2.270 62 N HA 0.158 4.895 4.740 -0.006 0.000 0.198 62 N C 1.017 176.387 175.510 -0.233 0.000 1.117 62 N CA 0.384 53.299 53.050 -0.225 0.000 0.845 62 N CB 0.110 38.391 38.487 -0.344 0.000 0.980 62 N HN 0.652 nan 8.380 nan 0.000 0.486 63 G N 0.440 109.179 108.800 -0.101 0.000 2.195 63 G HA2 -0.304 3.652 3.960 -0.006 0.000 0.246 63 G HA3 -0.304 3.652 3.960 -0.006 0.000 0.246 63 G C 0.586 175.607 174.900 0.203 0.000 0.984 63 G CA 0.511 45.638 45.100 0.045 0.000 0.633 63 G HN 0.732 nan 8.290 nan 0.000 0.525 64 H N -1.389 117.779 119.070 0.165 0.000 3.535 64 H HA 0.715 5.283 4.556 0.020 0.000 0.260 64 H C 0.720 176.189 175.328 0.235 0.000 1.173 64 H CA 0.836 57.066 56.048 0.305 0.000 1.168 64 H CB 0.309 30.200 29.762 0.216 0.000 1.568 64 H HN 1.469 nan 8.280 nan 0.000 0.602 65 A N 1.201 124.065 122.820 0.074 0.000 2.457 65 A HA 0.470 4.787 4.320 -0.006 0.000 0.305 65 A C -2.051 175.581 177.584 0.081 0.000 1.110 65 A CA -0.639 51.434 52.037 0.060 0.000 0.616 65 A CB 0.309 19.270 19.000 -0.064 0.000 1.371 65 A HN 0.228 nan 8.150 nan 0.000 0.525 66 F N 0.249 120.245 119.950 0.077 0.000 2.507 66 F HA 0.761 5.272 4.527 -0.027 0.000 0.325 66 F C -0.557 175.208 175.800 -0.058 0.000 1.116 66 F CA -0.868 57.096 58.000 -0.060 0.000 0.930 66 F CB 1.166 40.080 39.000 -0.144 0.000 1.146 66 F HN 0.493 nan 8.300 nan 0.000 0.447 67 N N 2.234 120.929 118.700 -0.010 0.000 2.399 67 N HA 0.598 5.334 4.740 -0.006 0.000 0.295 67 N C -1.568 173.812 175.510 -0.217 0.000 1.048 67 N CA -1.032 51.956 53.050 -0.104 0.000 0.886 67 N CB 2.648 41.083 38.487 -0.087 0.000 1.185 67 N HN 0.432 nan 8.380 nan 0.000 0.487 68 V N 2.133 121.768 119.914 -0.465 0.000 2.370 68 V HA 0.224 4.341 4.120 -0.006 0.000 0.279 68 V C -0.132 175.711 176.094 -0.419 0.000 1.029 68 V CA -0.436 61.497 62.300 -0.612 0.000 0.870 68 V CB 1.072 32.212 31.823 -1.139 0.000 0.984 68 V HN 0.668 nan 8.190 nan 0.000 0.451 69 E N 3.855 123.861 120.200 -0.323 0.000 2.191 69 E HA 0.636 4.982 4.350 -0.006 0.000 0.274 69 E C -1.392 175.008 176.600 -0.333 0.000 0.948 69 E CA -0.403 55.895 56.400 -0.171 0.000 0.802 69 E CB 2.047 31.678 29.700 -0.115 0.000 1.137 69 E HN 0.496 nan 8.360 nan 0.000 0.397 70 F N 0.537 120.472 119.950 -0.024 0.000 2.556 70 F HA 0.194 4.719 4.527 -0.005 0.000 0.327 70 F C 0.259 176.075 175.800 0.028 0.000 1.059 70 F CA -1.022 56.985 58.000 0.012 0.000 0.953 70 F CB 1.267 40.267 39.000 0.001 0.000 1.227 70 F HN 0.304 nan 8.300 nan 0.000 0.478 71 D N 1.404 121.939 120.400 0.225 0.000 2.339 71 D HA 0.087 4.724 4.640 -0.006 0.000 0.256 71 D C -0.158 176.255 176.300 0.189 0.000 1.214 71 D CA -0.096 53.999 54.000 0.160 0.000 0.877 71 D CB 0.474 41.344 40.800 0.116 0.000 1.111 71 D HN 0.535 nan 8.370 nan 0.000 0.478 72 D N 1.115 121.640 120.400 0.207 0.000 2.593 72 D HA -0.043 4.594 4.640 -0.006 0.000 0.241 72 D C 0.756 177.220 176.300 0.273 0.000 1.257 72 D CA -0.228 53.924 54.000 0.254 0.000 0.828 72 D CB -0.359 40.693 40.800 0.420 0.000 1.049 72 D HN 0.189 nan 8.370 nan 0.000 0.490 73 S N -1.023 114.788 115.700 0.185 0.000 2.562 73 S HA 0.051 4.517 4.470 -0.006 0.000 0.221 73 S C 0.656 175.332 174.600 0.126 0.000 0.975 73 S CA 0.093 58.388 58.200 0.159 0.000 0.918 73 S CB -0.031 63.236 63.200 0.111 0.000 0.772 73 S HN 0.328 nan 8.310 nan 0.000 0.531 74 Q N -0.363 119.497 119.800 0.100 0.000 2.630 74 Q HA 0.296 4.632 4.340 -0.006 0.000 0.295 74 Q C -1.924 174.087 176.000 0.019 0.000 0.944 74 Q CA -0.932 54.904 55.803 0.055 0.000 0.766 74 Q CB 0.877 29.644 28.738 0.048 0.000 1.471 74 Q HN 0.021 nan 8.270 nan 0.000 0.416 75 D N 1.510 121.905 120.400 -0.008 0.000 2.745 75 D HA 0.052 4.689 4.640 -0.006 0.000 0.229 75 D C 0.252 176.554 176.300 0.003 0.000 1.088 75 D CA 0.559 54.542 54.000 -0.029 0.000 1.054 75 D CB 0.259 41.033 40.800 -0.043 0.000 1.132 75 D HN 0.275 nan 8.370 nan 0.000 0.464 76 K N 0.162 120.576 120.400 0.022 0.000 2.099 76 K HA 0.187 4.504 4.320 -0.006 0.000 0.203 76 K C 0.675 177.311 176.600 0.059 0.000 1.047 76 K CA 0.453 56.767 56.287 0.045 0.000 0.963 76 K CB 0.575 33.115 32.500 0.067 0.000 0.759 76 K HN 0.120 nan 8.250 nan 0.000 0.451 77 A N 1.752 124.601 122.820 0.049 0.000 2.410 77 A HA 0.487 4.804 4.320 -0.006 0.000 0.289 77 A C -0.633 177.045 177.584 0.157 0.000 1.200 77 A CA -0.688 51.413 52.037 0.108 0.000 0.751 77 A CB 0.789 19.705 19.000 -0.140 0.000 1.161 77 A HN 0.025 nan 8.150 nan 0.000 0.459 78 V N 0.490 120.522 119.914 0.197 0.000 3.040 78 V HA 0.919 5.035 4.120 -0.006 0.000 0.312 78 V C -1.035 175.091 176.094 0.054 0.000 1.115 78 V CA -1.007 61.366 62.300 0.123 0.000 0.998 78 V CB 1.708 33.538 31.823 0.012 0.000 1.042 78 V HN 1.052 nan 8.190 nan 0.000 0.433 79 L N 2.988 124.192 121.223 -0.031 0.000 2.365 79 L HA 0.910 5.247 4.340 -0.006 0.000 0.273 79 L C -0.363 176.417 176.870 -0.150 0.000 1.000 79 L CA 0.006 54.706 54.840 -0.233 0.000 0.819 79 L CB 1.582 43.275 42.059 -0.610 0.000 1.284 79 L HN 1.110 nan 8.230 nan 0.000 0.418 80 K N 2.950 123.249 120.400 -0.169 0.000 2.507 80 K HA 0.909 5.226 4.320 -0.006 0.000 0.284 80 K C -0.091 176.427 176.600 -0.138 0.000 1.038 80 K CA -0.577 55.646 56.287 -0.105 0.000 0.903 80 K CB 0.930 33.400 32.500 -0.050 0.000 1.531 80 K HN 1.030 nan 8.250 nan 0.000 0.430 81 G N -0.388 108.356 108.800 -0.093 0.000 2.598 81 G HA2 0.137 4.093 3.960 -0.006 0.000 0.244 81 G HA3 0.137 4.093 3.960 -0.006 0.000 0.244 81 G C 0.604 175.433 174.900 -0.118 0.000 1.302 81 G CA 0.556 45.607 45.100 -0.082 0.000 0.903 81 G HN 1.860 nan 8.290 nan 0.000 0.575 82 G N -0.960 107.795 108.800 -0.075 0.000 2.574 82 G HA2 -0.014 3.943 3.960 -0.006 0.000 0.286 82 G HA3 -0.014 3.943 3.960 -0.006 0.000 0.286 82 G C -0.485 174.406 174.900 -0.015 0.000 1.212 82 G CA 1.515 46.574 45.100 -0.069 0.000 0.979 82 G HN 1.547 nan 8.290 nan 0.000 0.557 83 P HA 0.233 nan 4.420 nan 0.000 0.249 83 P C 0.790 178.053 177.300 -0.061 0.000 1.229 83 P CA 0.328 63.418 63.100 -0.017 0.000 0.788 83 P CB -0.021 31.677 31.700 -0.003 0.000 1.072 84 L N 0.533 121.686 121.223 -0.116 0.000 2.418 84 L HA 0.322 4.658 4.340 -0.006 0.000 0.265 84 L C 0.218 177.097 176.870 0.016 0.000 1.143 84 L CA -0.207 54.580 54.840 -0.088 0.000 0.809 84 L CB 0.333 42.249 42.059 -0.238 0.000 1.124 84 L HN -0.213 nan 8.230 nan 0.000 0.456 85 D N 2.101 122.562 120.400 0.100 0.000 2.481 85 D HA 0.569 5.205 4.640 -0.006 0.000 0.246 85 D C 0.262 176.625 176.300 0.105 0.000 1.109 85 D CA 0.186 54.230 54.000 0.074 0.000 0.845 85 D CB 1.865 42.693 40.800 0.047 0.000 1.160 85 D HN 0.791 nan 8.370 nan 0.000 0.534 86 G N 1.679 110.505 108.800 0.043 0.000 2.655 86 G HA2 -0.103 3.853 3.960 -0.006 0.000 0.680 86 G HA3 -0.103 3.853 3.960 -0.006 0.000 0.680 86 G C -0.607 174.314 174.900 0.035 0.000 1.302 86 G CA -0.992 44.090 45.100 -0.030 0.000 0.872 86 G HN 0.396 nan 8.290 nan 0.000 0.540 87 T N 0.850 115.350 114.554 -0.091 0.000 2.795 87 T HA 0.617 4.963 4.350 -0.006 0.000 0.282 87 T C -0.956 173.626 174.700 -0.196 0.000 0.980 87 T CA 0.057 62.119 62.100 -0.063 0.000 1.012 87 T CB 1.117 69.913 68.868 -0.119 0.000 0.936 87 T HN 0.484 nan 8.240 nan 0.000 0.457 88 Y N 1.689 121.884 120.300 -0.175 0.000 2.341 88 Y HA 0.457 5.003 4.550 -0.007 0.000 0.338 88 Y C 0.797 176.601 175.900 -0.161 0.000 0.965 88 Y CA -1.041 56.953 58.100 -0.177 0.000 1.108 88 Y CB 1.212 39.597 38.460 -0.124 0.000 1.180 88 Y HN 0.353 nan 8.280 nan 0.000 0.458 89 R N 2.732 123.074 120.500 -0.263 0.000 2.297 89 R HA 0.365 4.702 4.340 -0.006 0.000 0.308 89 R C -0.909 175.307 176.300 -0.139 0.000 1.029 89 R CA -1.055 54.866 56.100 -0.298 0.000 0.929 89 R CB 1.061 30.941 30.300 -0.700 0.000 1.046 89 R HN 0.570 nan 8.270 nan 0.000 0.461 90 L N 4.437 125.623 121.223 -0.062 0.000 2.410 90 L HA 0.133 4.470 4.340 -0.006 0.000 0.273 90 L C 0.486 177.300 176.870 -0.093 0.000 1.152 90 L CA 0.786 55.441 54.840 -0.307 0.000 0.855 90 L CB 0.703 42.443 42.059 -0.532 0.000 1.129 90 L HN 0.808 nan 8.230 nan 0.000 0.463 91 I N 2.187 122.758 120.570 0.002 0.000 3.565 91 I HA 0.202 4.369 4.170 -0.006 0.000 0.287 91 I C -0.329 175.877 176.117 0.148 0.000 1.193 91 I CA 0.055 61.446 61.300 0.152 0.000 1.402 91 I CB 0.305 38.422 38.000 0.195 0.000 1.284 91 I HN 0.894 nan 8.210 nan 0.000 0.454 92 Q N 0.408 120.261 119.800 0.089 0.000 2.633 92 Q HA 0.402 4.739 4.340 -0.006 0.000 0.289 92 Q C -1.231 174.856 176.000 0.144 0.000 0.940 92 Q CA -0.787 55.100 55.803 0.141 0.000 0.785 92 Q CB 1.428 30.185 28.738 0.032 0.000 1.467 92 Q HN 0.185 nan 8.270 nan 0.000 0.401 93 F N -1.041 118.973 119.950 0.108 0.000 2.588 93 F HA 0.935 5.463 4.527 0.001 0.000 0.314 93 F C -0.741 174.983 175.800 -0.126 0.000 1.069 93 F CA -0.571 57.382 58.000 -0.080 0.000 0.931 93 F CB 1.964 40.893 39.000 -0.117 0.000 1.260 93 F HN 0.875 nan 8.300 nan 0.000 0.465 94 H N -0.453 118.646 119.070 0.049 0.000 2.918 94 H HA 0.596 5.153 4.556 0.000 0.000 0.303 94 H C -2.277 172.837 175.328 -0.356 0.000 1.380 94 H CA -1.112 54.811 56.048 -0.209 0.000 1.134 94 H CB 1.606 31.261 29.762 -0.178 0.000 1.842 94 H HN 0.670 nan 8.280 nan 0.000 0.533 95 F N -0.208 119.648 119.950 -0.157 0.000 2.631 95 F HA 0.490 5.009 4.527 -0.013 0.000 0.328 95 F C 0.156 175.906 175.800 -0.084 0.000 1.067 95 F CA -0.678 57.320 58.000 -0.003 0.000 0.969 95 F CB 1.877 40.960 39.000 0.139 0.000 1.332 95 F HN 0.400 nan 8.300 nan 0.000 0.490 96 H N 0.008 119.401 119.070 0.539 0.000 2.600 96 H HA 0.366 4.920 4.556 -0.002 0.000 0.357 96 H C -1.435 174.209 175.328 0.527 0.000 1.106 96 H CA -0.874 55.361 56.048 0.312 0.000 1.193 96 H CB 2.074 31.969 29.762 0.222 0.000 1.594 96 H HN 0.803 nan 8.280 nan 0.000 0.526 97 W N 1.476 123.020 121.300 0.406 0.000 3.018 97 W HA 0.683 5.328 4.660 -0.025 0.000 0.352 97 W C -0.858 175.885 176.519 0.373 0.000 1.230 97 W CA -1.333 56.228 57.345 0.359 0.000 1.162 97 W CB 0.469 30.172 29.460 0.404 0.000 1.483 97 W HN 0.695 nan 8.180 nan 0.000 0.584 98 G N -0.287 108.818 108.800 0.507 0.000 2.667 98 G HA2 0.435 4.392 3.960 -0.006 0.000 0.310 98 G HA3 0.435 4.392 3.960 -0.006 0.000 0.310 98 G C 0.169 175.304 174.900 0.393 0.000 1.259 98 G CA -0.436 44.910 45.100 0.411 0.000 1.019 98 G HN 0.917 nan 8.290 nan 0.000 0.496 99 S N -1.377 114.505 115.700 0.303 0.000 2.496 99 S HA 0.280 4.747 4.470 -0.006 0.000 0.224 99 S C 0.650 175.360 174.600 0.184 0.000 0.996 99 S CA 0.144 58.486 58.200 0.236 0.000 0.927 99 S CB -0.284 63.029 63.200 0.188 0.000 0.774 99 S HN 0.315 nan 8.310 nan 0.000 0.524 100 L N 0.411 121.737 121.223 0.172 0.000 2.409 100 L HA 0.478 4.815 4.340 -0.006 0.000 0.255 100 L C -0.163 176.766 176.870 0.098 0.000 1.027 100 L CA -0.894 54.014 54.840 0.114 0.000 0.834 100 L CB 1.555 43.670 42.059 0.093 0.000 1.426 100 L HN -0.206 nan 8.230 nan 0.000 0.411 101 D N 0.991 121.428 120.400 0.060 0.000 2.264 101 D HA -0.069 4.568 4.640 -0.006 0.000 0.208 101 D C 1.696 178.006 176.300 0.016 0.000 0.966 101 D CA 1.221 55.246 54.000 0.042 0.000 0.864 101 D CB 0.104 40.917 40.800 0.022 0.000 0.933 101 D HN 0.790 nan 8.370 nan 0.000 0.499 102 G N -0.095 108.705 108.800 0.001 0.000 3.026 102 G HA2 -0.006 3.951 3.960 -0.006 0.000 0.208 102 G HA3 -0.006 3.951 3.960 -0.006 0.000 0.208 102 G C 0.447 175.296 174.900 -0.085 0.000 1.169 102 G CA -0.010 45.062 45.100 -0.047 0.000 0.788 102 G HN 0.360 nan 8.290 nan 0.000 0.533 103 Q N -3.426 116.338 119.800 -0.061 0.000 2.590 103 Q HA 0.601 4.938 4.340 -0.006 0.000 0.295 103 Q C 0.116 176.016 176.000 -0.167 0.000 0.973 103 Q CA -0.482 55.202 55.803 -0.198 0.000 0.768 103 Q CB 1.439 30.096 28.738 -0.136 0.000 1.479 103 Q HN 0.394 nan 8.270 nan 0.000 0.419 104 G N 0.483 108.966 108.800 -0.529 0.000 3.211 104 G HA2 -0.167 3.790 3.960 -0.006 0.000 0.202 104 G HA3 -0.167 3.790 3.960 -0.006 0.000 0.202 104 G C 0.094 174.931 174.900 -0.104 0.000 1.035 104 G CA 0.098 45.078 45.100 -0.200 0.000 0.846 104 G HN 1.148 nan 8.290 nan 0.000 0.464 105 S N 0.604 116.267 115.700 -0.063 0.000 2.614 105 S HA 0.598 5.064 4.470 -0.006 0.000 0.265 105 S C 1.061 175.685 174.600 0.041 0.000 1.303 105 S CA 0.272 58.582 58.200 0.184 0.000 1.000 105 S CB 1.804 65.265 63.200 0.436 0.000 0.935 105 S HN 0.251 nan 8.310 nan 0.000 0.551 106 Q N 0.805 120.702 119.800 0.162 0.000 2.063 106 Q HA 0.078 4.414 4.340 -0.006 0.000 0.194 106 Q C 0.108 176.060 176.000 -0.081 0.000 0.974 106 Q CA 1.170 56.984 55.803 0.020 0.000 0.827 106 Q CB -0.675 28.049 28.738 -0.024 0.000 0.902 106 Q HN 0.842 nan 8.270 nan 0.000 0.462 107 H N 0.759 119.932 119.070 0.173 0.000 2.690 107 H HA 0.201 4.753 4.556 -0.006 0.000 0.365 107 H C 0.173 175.649 175.328 0.248 0.000 1.142 107 H CA 0.548 56.705 56.048 0.181 0.000 1.417 107 H CB 0.662 30.556 29.762 0.219 0.000 1.446 107 H HN 0.155 nan 8.280 nan 0.000 0.599 108 T N -1.401 113.259 114.554 0.178 0.000 2.916 108 T HA 0.631 4.977 4.350 -0.006 0.000 0.292 108 T C -0.832 173.837 174.700 -0.052 0.000 1.064 108 T CA -1.029 61.076 62.100 0.008 0.000 1.011 108 T CB 1.221 70.039 68.868 -0.083 0.000 1.152 108 T HN 0.284 nan 8.240 nan 0.000 0.510 109 V N 2.256 122.087 119.914 -0.140 0.000 2.376 109 V HA 0.361 4.478 4.120 -0.006 0.000 0.287 109 V C -0.535 175.475 176.094 -0.140 0.000 1.015 109 V CA -0.629 61.569 62.300 -0.170 0.000 0.834 109 V CB 0.702 32.467 31.823 -0.098 0.000 1.001 109 V HN 1.111 nan 8.190 nan 0.000 0.428 110 D N 4.706 125.021 120.400 -0.142 0.000 2.708 110 D HA -0.178 4.459 4.640 -0.006 0.000 0.236 110 D C 1.051 177.300 176.300 -0.084 0.000 1.146 110 D CA 0.993 54.942 54.000 -0.085 0.000 0.662 110 D CB -0.439 40.334 40.800 -0.045 0.000 1.059 110 D HN 0.845 nan 8.370 nan 0.000 0.428 111 K N -2.837 117.502 120.400 -0.102 0.000 3.547 111 K HA -0.264 4.053 4.320 -0.006 0.000 0.309 111 K C 0.554 177.069 176.600 -0.142 0.000 1.324 111 K CA 1.275 57.499 56.287 -0.104 0.000 0.988 111 K CB -1.391 31.063 32.500 -0.076 0.000 1.261 111 K HN 0.561 nan 8.250 nan 0.000 0.444 112 K N 2.431 122.721 120.400 -0.183 0.000 2.276 112 K HA 0.142 4.459 4.320 -0.006 0.000 0.283 112 K C -0.269 176.117 176.600 -0.357 0.000 1.044 112 K CA -0.043 56.074 56.287 -0.283 0.000 0.944 112 K CB 0.594 32.887 32.500 -0.344 0.000 1.012 112 K HN -0.008 nan 8.250 nan 0.000 0.472 113 K N 3.251 123.434 120.400 -0.362 0.000 2.123 113 K HA 0.223 4.540 4.320 -0.006 0.000 0.259 113 K C -0.809 175.521 176.600 -0.450 0.000 0.960 113 K CA -0.694 55.397 56.287 -0.328 0.000 0.872 113 K CB 0.970 33.291 32.500 -0.298 0.000 1.079 113 K HN 0.383 nan 8.250 nan 0.000 0.440 114 Y N -0.366 119.834 120.300 -0.166 0.000 2.545 114 Y HA 0.232 4.778 4.550 -0.007 0.000 0.324 114 Y C 1.359 177.261 175.900 0.003 0.000 1.220 114 Y CA -0.308 57.752 58.100 -0.068 0.000 1.290 114 Y CB 1.209 39.676 38.460 0.013 0.000 1.355 114 Y HN 0.758 nan 8.280 nan 0.000 0.516 115 A N 0.693 123.651 122.820 0.229 0.000 2.015 115 A HA 0.378 4.695 4.320 -0.006 0.000 0.219 115 A C 0.718 178.458 177.584 0.259 0.000 1.163 115 A CA 1.612 53.754 52.037 0.175 0.000 0.646 115 A CB -0.533 18.542 19.000 0.125 0.000 0.806 115 A HN 0.748 nan 8.150 nan 0.000 0.448 116 A N -1.662 121.366 122.820 0.346 0.000 2.586 116 A HA 0.648 4.965 4.320 -0.006 0.000 0.290 116 A C -1.065 176.804 177.584 0.474 0.000 1.086 116 A CA -0.255 52.051 52.037 0.449 0.000 0.665 116 A CB 0.688 19.987 19.000 0.499 0.000 1.279 116 A HN 0.202 nan 8.150 nan 0.000 0.423 117 E N 0.421 120.914 120.200 0.489 0.000 2.281 117 E HA 0.481 4.828 4.350 -0.006 0.000 0.266 117 E C -1.818 174.928 176.600 0.243 0.000 0.893 117 E CA -0.653 55.957 56.400 0.350 0.000 0.798 117 E CB 1.490 31.372 29.700 0.303 0.000 1.245 117 E HN 0.732 nan 8.360 nan 0.000 0.410 118 L N 4.912 126.228 121.223 0.154 0.000 2.349 118 L HA 0.339 4.676 4.340 -0.006 0.000 0.275 118 L C -1.298 175.551 176.870 -0.034 0.000 1.115 118 L CA 0.147 54.873 54.840 -0.189 0.000 0.820 118 L CB 0.646 42.564 42.059 -0.234 0.000 1.135 118 L HN 0.611 nan 8.230 nan 0.000 0.445 119 H N 5.677 124.596 119.070 -0.251 0.000 2.638 119 H HA 0.425 4.978 4.556 -0.006 0.000 0.317 119 H C -0.982 174.217 175.328 -0.214 0.000 1.006 119 H CA -0.899 55.052 56.048 -0.163 0.000 1.222 119 H CB 1.216 30.923 29.762 -0.091 0.000 1.419 119 H HN 0.497 nan 8.280 nan 0.000 0.489 120 L N 4.656 125.913 121.223 0.058 0.000 2.255 120 L HA 0.247 4.584 4.340 -0.006 0.000 0.289 120 L C -0.373 176.482 176.870 -0.024 0.000 1.046 120 L CA -0.677 54.180 54.840 0.029 0.000 0.816 120 L CB 0.976 43.105 42.059 0.116 0.000 1.197 120 L HN 0.359 nan 8.230 nan 0.000 0.427 121 V N 2.885 122.742 119.914 -0.095 0.000 2.407 121 V HA 0.348 4.465 4.120 -0.006 0.000 0.278 121 V C -0.408 175.601 176.094 -0.142 0.000 1.037 121 V CA -0.628 61.672 62.300 0.000 0.000 0.900 121 V CB 0.853 32.773 31.823 0.162 0.000 0.983 121 V HN 0.623 nan 8.190 nan 0.000 0.459 122 H N 3.419 122.586 119.070 0.160 0.000 2.747 122 H HA 0.655 5.210 4.556 -0.003 0.000 0.371 122 H C -0.700 174.867 175.328 0.398 0.000 1.161 122 H CA -0.701 55.471 56.048 0.207 0.000 1.167 122 H CB 1.621 31.455 29.762 0.120 0.000 1.732 122 H HN 0.788 nan 8.280 nan 0.000 0.544 123 W N 1.168 122.704 121.300 0.394 0.000 2.736 123 W HA 0.422 5.079 4.660 -0.006 0.000 0.335 123 W C -0.766 175.778 176.519 0.043 0.000 1.059 123 W CA -0.934 56.582 57.345 0.285 0.000 1.226 123 W CB 0.973 30.623 29.460 0.318 0.000 1.416 123 W HN 0.459 nan 8.180 nan 0.000 0.505 124 N N 3.201 121.910 118.700 0.015 0.000 2.427 124 N HA 0.006 4.743 4.740 -0.006 0.000 0.269 124 N C 0.636 176.038 175.510 -0.181 0.000 1.235 124 N CA 0.535 53.239 53.050 -0.576 0.000 0.934 124 N CB 0.812 38.980 38.487 -0.531 0.000 1.121 124 N HN 0.538 nan 8.380 nan 0.000 0.480 128 Y N 2.134 122.491 120.300 0.095 0.000 2.490 128 Y HA 0.312 4.859 4.550 -0.006 0.000 0.281 128 Y C 1.877 177.844 175.900 0.111 0.000 1.174 128 Y CA 0.794 58.947 58.100 0.088 0.000 1.295 128 Y CB 0.558 39.048 38.460 0.050 0.000 1.062 128 Y HN 0.497 nan 8.280 nan 0.000 0.522 129 G N 0.666 109.662 108.800 0.326 0.000 2.480 129 G HA2 -0.381 3.576 3.960 -0.006 0.000 0.246 129 G HA3 -0.381 3.576 3.960 -0.006 0.000 0.246 129 G C -0.051 174.917 174.900 0.114 0.000 1.073 129 G CA 1.003 46.261 45.100 0.264 0.000 0.643 129 G HN 0.552 nan 8.290 nan 0.000 0.525 130 D N -2.541 117.735 120.400 -0.205 0.000 2.599 130 D HA 0.532 5.169 4.640 -0.006 0.000 0.252 130 D C 0.517 176.288 176.300 -0.882 0.000 1.232 130 D CA -0.301 53.269 54.000 -0.718 0.000 0.819 130 D CB -0.036 40.578 40.800 -0.309 0.000 1.401 130 D HN 0.212 nan 8.370 nan 0.000 0.429 131 F N 1.272 120.455 119.950 -1.279 0.000 2.095 131 F HA 0.022 4.548 4.527 -0.003 0.000 0.298 131 F C 2.197 177.774 175.800 -0.373 0.000 1.104 131 F CA 2.558 60.031 58.000 -0.877 0.000 1.232 131 F CB -0.472 38.090 39.000 -0.730 0.000 0.987 131 F HN 0.538 nan 8.300 nan 0.000 0.475 132 G N 0.279 108.938 108.800 -0.236 0.000 2.442 132 G HA2 -0.262 3.695 3.960 -0.006 0.000 0.219 132 G HA3 -0.262 3.695 3.960 -0.006 0.000 0.219 132 G C 1.715 176.463 174.900 -0.252 0.000 1.141 132 G CA 0.906 45.885 45.100 -0.202 0.000 0.763 132 G HN 0.203 nan 8.290 nan 0.000 0.554 133 K N 0.787 121.050 120.400 -0.228 0.000 2.116 133 K HA 0.246 4.562 4.320 -0.006 0.000 0.203 133 K C 2.843 179.259 176.600 -0.305 0.000 1.052 133 K CA 0.961 57.128 56.287 -0.199 0.000 0.952 133 K CB -0.880 31.567 32.500 -0.087 0.000 0.729 133 K HN 0.236 nan 8.250 nan 0.000 0.446 134 A N 1.538 124.200 122.820 -0.264 0.000 1.908 134 A HA -0.150 4.167 4.320 -0.006 0.000 0.218 134 A C 2.268 179.641 177.584 -0.351 0.000 1.181 134 A CA 2.137 54.040 52.037 -0.223 0.000 0.627 134 A CB -0.951 18.094 19.000 0.074 0.000 0.818 134 A HN 0.154 nan 8.150 nan 0.000 0.445 135 V N -2.976 116.652 119.914 -0.476 0.000 2.867 135 V HA -0.166 3.951 4.120 -0.006 0.000 0.260 135 V C 1.599 177.530 176.094 -0.271 0.000 1.099 135 V CA 1.989 64.047 62.300 -0.403 0.000 1.122 135 V CB -0.772 30.752 31.823 -0.498 0.000 0.708 135 V HN 0.510 nan 8.190 nan 0.000 0.490 136 Q N 0.164 119.796 119.800 -0.279 0.000 2.365 136 Q HA 0.243 4.580 4.340 -0.006 0.000 0.203 136 Q C 0.207 176.060 176.000 -0.245 0.000 0.929 136 Q CA 0.362 56.033 55.803 -0.221 0.000 0.948 136 Q CB 0.312 28.931 28.738 -0.198 0.000 1.043 136 Q HN 0.719 nan 8.270 nan 0.000 0.505 137 Q N -0.023 119.590 119.800 -0.312 0.000 2.345 137 Q HA 0.265 4.602 4.340 -0.006 0.000 0.268 137 Q C -1.808 174.113 176.000 -0.132 0.000 1.054 137 Q CA -1.999 53.623 55.803 -0.300 0.000 0.835 137 Q CB 1.628 29.949 28.738 -0.695 0.000 1.339 137 Q HN -0.109 nan 8.270 nan 0.000 0.447 138 P HA -0.137 nan 4.420 nan 0.000 0.220 138 P C 0.268 177.591 177.300 0.038 0.000 1.148 138 P CA 1.398 64.498 63.100 0.000 0.000 0.803 138 P CB 0.329 32.041 31.700 0.021 0.000 0.782 139 D N -1.615 118.841 120.400 0.092 0.000 2.670 139 D HA 0.142 4.778 4.640 -0.006 0.000 0.255 139 D C 1.527 178.004 176.300 0.296 0.000 1.286 139 D CA -0.443 53.667 54.000 0.183 0.000 0.830 139 D CB -0.885 40.038 40.800 0.205 0.000 1.065 139 D HN 0.023 nan 8.370 nan 0.000 0.486 140 G N 0.267 109.168 108.800 0.168 0.000 2.408 140 G HA2 0.125 4.082 3.960 -0.006 0.000 0.215 140 G HA3 0.125 4.082 3.960 -0.006 0.000 0.215 140 G C 0.680 175.751 174.900 0.284 0.000 1.156 140 G CA 0.315 45.524 45.100 0.182 0.000 0.793 140 G HN 0.286 nan 8.290 nan 0.000 0.535 141 L N -0.465 120.893 121.223 0.226 0.000 2.323 141 L HA 0.756 5.092 4.340 -0.006 0.000 0.265 141 L C -0.645 176.286 176.870 0.102 0.000 1.012 141 L CA -1.197 53.799 54.840 0.261 0.000 0.820 141 L CB 2.436 44.548 42.059 0.088 0.000 1.334 141 L HN 0.040 nan 8.230 nan 0.000 0.427 142 A N 1.538 124.377 122.820 0.032 0.000 2.353 142 A HA 0.749 5.066 4.320 -0.006 0.000 0.299 142 A C -1.168 176.294 177.584 -0.204 0.000 1.089 142 A CA -0.435 51.396 52.037 -0.342 0.000 0.736 142 A CB 1.543 20.060 19.000 -0.805 0.000 1.195 142 A HN 0.329 nan 8.150 nan 0.000 0.447 143 V N 3.321 122.961 119.914 -0.457 0.000 2.448 143 V HA 0.379 4.495 4.120 -0.006 0.000 0.295 143 V C -0.632 175.296 176.094 -0.276 0.000 1.025 143 V CA -0.545 61.494 62.300 -0.436 0.000 0.859 143 V CB 1.444 32.665 31.823 -1.002 0.000 0.988 143 V HN 0.799 nan 8.190 nan 0.000 0.431 144 L N 4.615 125.816 121.223 -0.037 0.000 2.265 144 L HA 0.741 5.078 4.340 -0.006 0.000 0.288 144 L C 0.686 177.630 176.870 0.123 0.000 1.058 144 L CA 0.517 55.365 54.840 0.013 0.000 0.809 144 L CB 0.956 43.047 42.059 0.053 0.000 1.179 144 L HN 0.762 nan 8.230 nan 0.000 0.429 145 G N 6.126 115.032 108.800 0.178 0.000 2.372 145 G HA2 0.634 4.591 3.960 -0.006 0.000 0.323 145 G HA3 0.634 4.591 3.960 -0.006 0.000 0.323 145 G C -0.873 173.987 174.900 -0.066 0.000 1.152 145 G CA -0.385 44.850 45.100 0.225 0.000 0.906 145 G HN 0.535 nan 8.290 nan 0.000 0.460 146 I N 1.863 122.387 120.570 -0.076 0.000 2.418 146 I HA 0.328 4.495 4.170 -0.006 0.000 0.287 146 I C -0.705 175.339 176.117 -0.122 0.000 1.008 146 I CA -0.658 60.567 61.300 -0.124 0.000 1.104 146 I CB 1.860 39.855 38.000 -0.009 0.000 1.264 146 I HN 0.249 nan 8.210 nan 0.000 0.438 147 F N 5.924 125.869 119.950 -0.009 0.000 2.382 147 F HA 0.411 4.934 4.527 -0.006 0.000 0.331 147 F C -0.038 175.727 175.800 -0.058 0.000 1.121 147 F CA -0.424 57.497 58.000 -0.133 0.000 1.183 147 F CB 0.581 39.138 39.000 -0.738 0.000 1.207 147 F HN 0.158 nan 8.300 nan 0.000 0.555 148 L N 2.566 123.952 121.223 0.273 0.000 2.356 148 L HA 0.434 4.770 4.340 -0.006 0.000 0.277 148 L C -0.462 176.566 176.870 0.264 0.000 0.996 148 L CA -0.695 54.282 54.840 0.229 0.000 0.822 148 L CB 1.729 43.932 42.059 0.240 0.000 1.256 148 L HN 0.589 nan 8.230 nan 0.000 0.413 149 K N 1.938 122.467 120.400 0.215 0.000 2.208 149 K HA 0.823 5.140 4.320 -0.006 0.000 0.247 149 K C -1.082 175.584 176.600 0.110 0.000 0.953 149 K CA -0.930 55.496 56.287 0.233 0.000 0.837 149 K CB 1.975 34.637 32.500 0.269 0.000 1.131 149 K HN 0.148 nan 8.250 nan 0.000 0.431 150 V N 1.816 121.774 119.914 0.073 0.000 2.461 150 V HA 0.514 4.631 4.120 -0.006 0.000 0.275 150 V C 0.526 176.634 176.094 0.023 0.000 1.047 150 V CA 0.620 62.934 62.300 0.022 0.000 0.955 150 V CB 0.383 32.209 31.823 0.005 0.000 0.988 150 V HN 1.101 nan 8.190 nan 0.000 0.471 151 G N 3.547 112.354 108.800 0.012 0.000 3.074 151 G HA2 0.217 4.173 3.960 -0.006 0.000 0.127 151 G HA3 0.217 4.173 3.960 -0.006 0.000 0.127 151 G C -0.268 174.635 174.900 0.005 0.000 1.216 151 G CA -0.112 44.996 45.100 0.014 0.000 1.390 151 G HN 0.549 nan 8.290 nan 0.000 0.676 152 S N 0.840 116.546 115.700 0.011 0.000 2.592 152 S HA 0.605 5.072 4.470 -0.006 0.000 0.271 152 S C 0.683 175.286 174.600 0.004 0.000 1.326 152 S CA 0.197 58.402 58.200 0.007 0.000 1.024 152 S CB 1.295 64.503 63.200 0.013 0.000 0.921 152 S HN 1.181 nan 8.310 nan 0.000 0.527 153 A N 1.731 124.552 122.820 0.001 0.000 2.445 153 A HA 0.381 4.697 4.320 -0.006 0.000 0.242 153 A C 0.187 177.782 177.584 0.018 0.000 1.075 153 A CA -0.087 51.950 52.037 -0.000 0.000 0.777 153 A CB 0.001 19.002 19.000 0.002 0.000 1.013 153 A HN 0.589 nan 8.150 nan 0.000 0.493 154 K N 2.694 123.111 120.400 0.028 0.000 2.347 154 K HA 0.453 4.770 4.320 -0.006 0.000 0.262 154 K C -2.304 174.340 176.600 0.074 0.000 1.052 154 K CA -2.138 54.183 56.287 0.057 0.000 0.946 154 K CB 1.123 33.671 32.500 0.080 0.000 1.220 154 K HN 0.289 nan 8.250 nan 0.000 0.450 155 P HA -0.152 nan 4.420 nan 0.000 0.215 155 P C 0.937 178.306 177.300 0.116 0.000 1.157 155 P CA 1.344 64.488 63.100 0.074 0.000 0.874 155 P CB 0.231 31.962 31.700 0.052 0.000 0.790 156 G N -0.772 108.104 108.800 0.126 0.000 2.498 156 G HA2 -0.213 3.744 3.960 -0.006 0.000 0.219 156 G HA3 -0.213 3.744 3.960 -0.006 0.000 0.219 156 G C 1.333 176.448 174.900 0.357 0.000 1.119 156 G CA 0.264 45.471 45.100 0.177 0.000 0.766 156 G HN 0.228 nan 8.290 nan 0.000 0.552 157 L N -0.265 121.136 121.223 0.296 0.000 2.375 157 L HA 0.265 4.602 4.340 -0.006 0.000 0.215 157 L C 2.562 179.599 176.870 0.278 0.000 1.108 157 L CA 1.128 56.173 54.840 0.342 0.000 0.830 157 L CB -0.143 42.057 42.059 0.235 0.000 0.959 157 L HN 0.186 nan 8.230 nan 0.000 0.457 158 Q N 0.242 120.168 119.800 0.210 0.000 2.112 158 Q HA -0.269 4.067 4.340 -0.006 0.000 0.206 158 Q C 2.201 178.309 176.000 0.181 0.000 0.987 158 Q CA 1.974 57.867 55.803 0.149 0.000 0.858 158 Q CB -0.104 28.695 28.738 0.102 0.000 0.905 158 Q HN 0.422 nan 8.270 nan 0.000 0.420 159 K N -1.261 119.309 120.400 0.283 0.000 2.147 159 K HA -0.105 4.212 4.320 -0.006 0.000 0.205 159 K C 1.849 178.644 176.600 0.325 0.000 1.049 159 K CA 1.244 57.722 56.287 0.318 0.000 0.936 159 K CB -0.007 32.747 32.500 0.424 0.000 0.722 159 K HN 0.073 nan 8.250 nan 0.000 0.446 160 V N 0.156 120.224 119.914 0.257 0.000 2.307 160 V HA -0.219 3.898 4.120 -0.006 0.000 0.245 160 V C 2.126 178.150 176.094 -0.117 0.000 1.045 160 V CA 1.440 63.733 62.300 -0.012 0.000 1.024 160 V CB -0.255 31.608 31.823 0.066 0.000 0.651 160 V HN 0.085 nan 8.190 nan 0.000 0.449 161 V N 0.358 120.268 119.914 -0.007 0.000 2.287 161 V HA -0.288 3.829 4.120 -0.006 0.000 0.248 161 V C 2.254 178.298 176.094 -0.084 0.000 1.053 161 V CA 2.315 64.585 62.300 -0.049 0.000 1.027 161 V CB -0.702 31.125 31.823 0.007 0.000 0.646 161 V HN 0.565 nan 8.190 nan 0.000 0.447 162 D N -0.692 119.694 120.400 -0.023 0.000 2.264 162 D HA -0.100 4.537 4.640 -0.006 0.000 0.208 162 D C 1.891 178.163 176.300 -0.047 0.000 0.966 162 D CA 1.007 54.996 54.000 -0.019 0.000 0.864 162 D CB 0.007 40.824 40.800 0.029 0.000 0.933 162 D HN 0.368 nan 8.370 nan 0.000 0.499 163 V N 0.582 120.448 119.914 -0.081 0.000 3.406 163 V HA -0.007 4.110 4.120 -0.006 0.000 0.263 163 V C 2.054 178.011 176.094 -0.229 0.000 1.172 163 V CA 0.332 62.561 62.300 -0.118 0.000 1.140 163 V CB -0.195 31.574 31.823 -0.091 0.000 0.784 163 V HN 0.143 nan 8.190 nan 0.000 0.467 164 L N -0.378 120.665 121.223 -0.300 0.000 2.127 164 L HA -0.174 4.163 4.340 -0.006 0.000 0.211 164 L C 2.282 179.018 176.870 -0.223 0.000 1.089 164 L CA 1.731 56.352 54.840 -0.365 0.000 0.757 164 L CB -0.738 41.063 42.059 -0.431 0.000 0.899 164 L HN 0.333 nan 8.230 nan 0.000 0.434 165 D N -0.195 120.114 120.400 -0.151 0.000 2.182 165 D HA -0.148 4.488 4.640 -0.006 0.000 0.201 165 D C 2.300 178.545 176.300 -0.092 0.000 0.986 165 D CA 1.724 55.664 54.000 -0.101 0.000 0.847 165 D CB 0.085 40.844 40.800 -0.069 0.000 0.942 165 D HN 0.366 nan 8.370 nan 0.000 0.467 166 S N 0.007 115.647 115.700 -0.101 0.000 2.603 166 S HA -0.016 4.451 4.470 -0.006 0.000 0.220 166 S C 1.389 175.932 174.600 -0.095 0.000 0.967 166 S CA -0.206 57.945 58.200 -0.082 0.000 0.920 166 S CB -0.411 62.751 63.200 -0.065 0.000 0.773 166 S HN 0.413 nan 8.310 nan 0.000 0.529 167 I N -2.591 117.902 120.570 -0.129 0.000 3.241 167 I HA 0.519 4.685 4.170 -0.006 0.000 0.333 167 I C 1.003 177.056 176.117 -0.106 0.000 1.534 167 I CA -0.780 60.447 61.300 -0.122 0.000 0.979 167 I CB 0.420 38.322 38.000 -0.165 0.000 1.497 167 I HN -0.060 nan 8.210 nan 0.000 0.530 168 K N 1.724 122.073 120.400 -0.085 0.000 2.063 168 K HA -0.088 4.228 4.320 -0.006 0.000 0.208 168 K C 0.915 177.494 176.600 -0.035 0.000 1.048 168 K CA 2.039 58.288 56.287 -0.064 0.000 0.928 168 K CB 0.043 32.515 32.500 -0.047 0.000 0.713 168 K HN 0.720 nan 8.250 nan 0.000 0.442 169 T N -1.870 112.669 114.554 -0.025 0.000 2.942 169 T HA 0.237 4.583 4.350 -0.006 0.000 0.289 169 T C -0.652 174.046 174.700 -0.003 0.000 1.044 169 T CA -1.127 60.971 62.100 -0.003 0.000 1.023 169 T CB 1.749 70.619 68.868 0.003 0.000 1.123 169 T HN 0.128 nan 8.240 nan 0.000 0.512 170 K N 0.160 120.569 120.400 0.015 0.000 2.511 170 K HA 0.293 4.610 4.320 -0.006 0.000 0.280 170 K C 1.395 177.988 176.600 -0.011 0.000 1.008 170 K CA 1.256 57.547 56.287 0.005 0.000 1.050 170 K CB -0.650 31.864 32.500 0.023 0.000 0.889 170 K HN 1.203 nan 8.250 nan 0.000 0.484 171 G N 2.971 111.755 108.800 -0.027 0.000 2.217 171 G HA2 -0.247 3.710 3.960 -0.006 0.000 0.246 171 G HA3 -0.247 3.710 3.960 -0.006 0.000 0.246 171 G C -0.220 174.660 174.900 -0.033 0.000 0.990 171 G CA 0.132 45.215 45.100 -0.029 0.000 0.627 171 G HN 0.606 nan 8.290 nan 0.000 0.522 172 K N 1.160 121.539 120.400 -0.036 0.000 2.237 172 K HA 0.553 4.870 4.320 -0.006 0.000 0.270 172 K C 0.376 176.941 176.600 -0.058 0.000 1.015 172 K CA 0.612 56.873 56.287 -0.044 0.000 0.949 172 K CB 1.424 33.895 32.500 -0.047 0.000 0.976 172 K HN 0.656 nan 8.250 nan 0.000 0.472 173 S N -0.387 115.278 115.700 -0.058 0.000 2.618 173 S HA 0.820 5.286 4.470 -0.006 0.000 0.277 173 S C -1.380 173.185 174.600 -0.058 0.000 1.138 173 S CA -0.994 57.166 58.200 -0.067 0.000 0.844 173 S CB 2.175 65.340 63.200 -0.058 0.000 1.127 173 S HN 0.679 nan 8.310 nan 0.000 0.474 174 A N 1.008 123.791 122.820 -0.060 0.000 2.549 174 A HA 0.678 4.995 4.320 -0.006 0.000 0.297 174 A C -1.290 176.302 177.584 0.013 0.000 1.061 174 A CA -0.823 51.197 52.037 -0.027 0.000 0.690 174 A CB 0.959 19.936 19.000 -0.039 0.000 1.287 174 A HN 0.809 nan 8.150 nan 0.000 0.402 175 D N 0.368 120.786 120.400 0.030 0.000 2.472 175 D HA 0.275 4.912 4.640 -0.006 0.000 0.237 175 D C -1.104 175.283 176.300 0.146 0.000 1.141 175 D CA 1.463 55.492 54.000 0.048 0.000 0.875 175 D CB 0.609 41.419 40.800 0.016 0.000 1.192 175 D HN 0.368 nan 8.370 nan 0.000 0.450 176 F N 1.621 121.516 119.950 -0.091 0.000 2.946 176 F HA 0.068 4.598 4.527 0.006 0.000 0.375 176 F C -0.276 175.476 175.800 -0.081 0.000 1.320 176 F CA -0.505 57.438 58.000 -0.094 0.000 1.181 176 F CB 0.504 39.411 39.000 -0.153 0.000 2.051 176 F HN 0.106 nan 8.300 nan 0.000 0.622 177 T N -1.033 113.383 114.554 -0.230 0.000 2.934 177 T HA 0.400 4.747 4.350 -0.006 0.000 0.283 177 T C 0.318 174.891 174.700 -0.211 0.000 1.005 177 T CA -0.255 61.739 62.100 -0.176 0.000 1.041 177 T CB 1.378 70.192 68.868 -0.090 0.000 1.042 177 T HN 0.501 nan 8.240 nan 0.000 0.505 178 N N -1.106 117.527 118.700 -0.113 0.000 2.754 178 N HA -0.178 4.558 4.740 -0.006 0.000 0.248 178 N C -1.122 174.345 175.510 -0.071 0.000 1.093 178 N CA 0.448 53.454 53.050 -0.073 0.000 0.699 178 N CB -1.809 36.636 38.487 -0.070 0.000 1.016 178 N HN 0.648 nan 8.380 nan 0.000 0.552 179 F N 1.455 121.296 119.950 -0.182 0.000 2.410 179 F HA 0.399 4.928 4.527 0.003 0.000 0.349 179 F C 0.040 175.931 175.800 0.151 0.000 1.117 179 F CA -1.196 56.760 58.000 -0.074 0.000 1.104 179 F CB 0.901 39.865 39.000 -0.060 0.000 1.122 179 F HN -0.034 nan 8.300 nan 0.000 0.483 180 D N 8.503 128.518 120.400 -0.642 0.000 2.373 180 D HA 0.296 4.933 4.640 -0.006 0.000 0.227 180 D C -1.831 174.193 176.300 -0.460 0.000 1.091 180 D CA -2.529 51.265 54.000 -0.344 0.000 0.840 180 D CB 1.826 42.482 40.800 -0.241 0.000 1.060 180 D HN 0.287 nan 8.370 nan 0.000 0.502 181 P HA -0.042 nan 4.420 nan 0.000 0.230 181 P C 0.980 178.326 177.300 0.078 0.000 1.158 181 P CA 0.397 63.543 63.100 0.077 0.000 0.769 181 P CB 0.401 32.074 31.700 -0.044 0.000 0.807 182 R N -0.202 120.348 120.500 0.083 0.000 2.189 182 R HA 0.014 4.351 4.340 -0.006 0.000 0.223 182 R C 2.383 178.697 176.300 0.023 0.000 1.092 182 R CA 1.144 57.300 56.100 0.094 0.000 0.989 182 R CB -0.939 29.398 30.300 0.062 0.000 0.876 182 R HN 0.223 nan 8.270 nan 0.000 0.457 183 G N 0.319 109.097 108.800 -0.037 0.000 2.776 183 G HA2 -0.087 3.870 3.960 -0.006 0.000 0.209 183 G HA3 -0.087 3.870 3.960 -0.006 0.000 0.209 183 G C 1.050 175.987 174.900 0.062 0.000 1.145 183 G CA 0.166 45.263 45.100 -0.006 0.000 0.791 183 G HN 0.186 nan 8.290 nan 0.000 0.530 184 L N -0.029 121.237 121.223 0.071 0.000 2.766 184 L HA 0.405 4.741 4.340 -0.006 0.000 0.242 184 L C 0.321 177.224 176.870 0.055 0.000 1.136 184 L CA -0.232 54.660 54.840 0.087 0.000 0.933 184 L CB 0.217 42.307 42.059 0.051 0.000 1.241 184 L HN 0.027 nan 8.230 nan 0.000 0.522 185 L N 1.823 123.071 121.223 0.042 0.000 2.350 185 L HA 0.391 4.728 4.340 -0.006 0.000 0.275 185 L C -1.791 175.088 176.870 0.015 0.000 1.099 185 L CA -1.806 53.047 54.840 0.021 0.000 0.808 185 L CB 0.607 42.668 42.059 0.003 0.000 1.149 185 L HN -0.131 nan 8.230 nan 0.000 0.442 186 P HA 0.033 nan 4.420 nan 0.000 0.277 186 P C 0.152 177.443 177.300 -0.015 0.000 1.276 186 P CA -0.396 62.705 63.100 0.001 0.000 0.788 186 P CB 0.971 32.669 31.700 -0.004 0.000 1.114 187 E N -0.194 119.994 120.200 -0.020 0.000 2.072 187 E HA -0.074 4.272 4.350 -0.006 0.000 0.190 187 E C 0.483 177.057 176.600 -0.043 0.000 0.982 187 E CA 0.600 56.982 56.400 -0.028 0.000 0.803 187 E CB -0.016 29.669 29.700 -0.025 0.000 0.755 187 E HN 0.363 nan 8.360 nan 0.000 0.453 188 S N -0.282 115.383 115.700 -0.058 0.000 2.541 188 S HA 0.288 4.755 4.470 -0.006 0.000 0.283 188 S C 0.411 174.967 174.600 -0.074 0.000 1.196 188 S CA -0.673 57.479 58.200 -0.080 0.000 1.062 188 S CB 1.034 64.158 63.200 -0.127 0.000 1.009 188 S HN 0.302 nan 8.310 nan 0.000 0.502 189 L N 2.902 124.092 121.223 -0.056 0.000 2.872 189 L HA 0.333 4.670 4.340 -0.006 0.000 0.245 189 L C -0.190 176.711 176.870 0.052 0.000 1.211 189 L CA -0.356 54.477 54.840 -0.012 0.000 1.013 189 L CB -0.097 41.955 42.059 -0.011 0.000 1.326 189 L HN 0.515 nan 8.230 nan 0.000 0.525 190 D N 1.284 121.633 120.400 -0.085 0.000 2.443 190 D HA 0.216 4.853 4.640 -0.006 0.000 0.239 190 D C -0.393 175.833 176.300 -0.123 0.000 1.136 190 D CA 0.724 54.609 54.000 -0.191 0.000 0.879 190 D CB 0.700 41.157 40.800 -0.571 0.000 1.195 190 D HN 0.142 nan 8.370 nan 0.000 0.443 191 Y N -1.307 118.955 120.300 -0.065 0.000 2.689 191 Y HA 0.638 5.185 4.550 -0.005 0.000 0.333 191 Y C -1.343 174.573 175.900 0.027 0.000 1.190 191 Y CA -1.444 56.627 58.100 -0.049 0.000 1.063 191 Y CB 1.056 39.525 38.460 0.015 0.000 1.294 191 Y HN 0.238 nan 8.280 nan 0.000 0.466 192 W N 0.485 122.047 121.300 0.437 0.000 2.639 192 W HA 0.644 5.300 4.660 -0.007 0.000 0.347 192 W C -0.808 175.965 176.519 0.423 0.000 1.067 192 W CA -0.767 56.768 57.345 0.318 0.000 1.218 192 W CB 2.288 31.900 29.460 0.253 0.000 1.393 192 W HN 0.701 nan 8.180 nan 0.000 0.557 193 T N 1.888 116.802 114.554 0.599 0.000 2.956 193 T HA 0.630 4.977 4.350 -0.006 0.000 0.312 193 T C -1.730 173.236 174.700 0.442 0.000 1.151 193 T CA -0.235 62.137 62.100 0.454 0.000 1.024 193 T CB 1.359 70.447 68.868 0.366 0.000 1.140 193 T HN 0.341 nan 8.240 nan 0.000 0.473 194 Y N 1.753 122.188 120.300 0.224 0.000 2.677 194 Y HA 0.779 5.325 4.550 -0.006 0.000 0.334 194 Y C -3.277 172.750 175.900 0.212 0.000 1.196 194 Y CA -2.556 55.652 58.100 0.181 0.000 1.059 194 Y CB 0.591 39.142 38.460 0.151 0.000 1.315 194 Y HN 0.393 nan 8.280 nan 0.000 0.455 195 P HA 0.520 nan 4.420 nan 0.000 0.293 195 P C -0.449 176.923 177.300 0.119 0.000 1.300 195 P CA 0.353 63.483 63.100 0.050 0.000 0.792 195 P CB 1.766 33.530 31.700 0.106 0.000 0.925 196 G N 1.660 110.512 108.800 0.087 0.000 2.976 196 G HA2 0.674 4.631 3.960 -0.006 0.000 0.276 196 G HA3 0.674 4.631 3.960 -0.006 0.000 0.276 196 G C -0.954 174.109 174.900 0.271 0.000 1.207 196 G CA -0.435 44.842 45.100 0.295 0.000 0.803 196 G HN 0.625 nan 8.290 nan 0.000 0.572 197 S N -1.582 114.370 115.700 0.420 0.000 2.732 197 S HA 0.727 5.194 4.470 -0.006 0.000 0.293 197 S C -0.501 174.324 174.600 0.374 0.000 1.159 197 S CA -0.763 57.604 58.200 0.279 0.000 0.847 197 S CB 0.972 64.284 63.200 0.187 0.000 1.169 197 S HN 0.598 nan 8.310 nan 0.000 0.501 198 L N 1.443 122.781 121.223 0.193 0.000 2.461 198 L HA 0.269 4.606 4.340 -0.006 0.000 0.272 198 L C 1.804 178.801 176.870 0.211 0.000 1.197 198 L CA 0.111 55.071 54.840 0.200 0.000 0.836 198 L CB 0.709 42.795 42.059 0.044 0.000 1.105 198 L HN 1.098 nan 8.230 nan 0.000 0.477 199 T N -3.547 111.174 114.554 0.278 0.000 3.107 199 T HA 0.072 4.418 4.350 -0.006 0.000 0.249 199 T C 0.541 175.328 174.700 0.145 0.000 1.096 199 T CA 0.238 62.475 62.100 0.229 0.000 1.012 199 T CB -0.222 68.787 68.868 0.235 0.000 0.977 199 T HN 0.745 nan 8.240 nan 0.000 0.527 200 T N -1.283 113.212 114.554 -0.098 0.000 2.901 200 T HA 0.643 4.989 4.350 -0.006 0.000 0.293 200 T C -3.413 170.691 174.700 -0.993 0.000 1.084 200 T CA -2.423 59.284 62.100 -0.656 0.000 1.008 200 T CB 1.637 70.148 68.868 -0.594 0.000 1.170 200 T HN -0.234 nan 8.240 nan 0.000 0.509 201 P HA 0.154 nan 4.420 nan 0.000 0.264 201 P C -1.745 174.856 177.300 -1.165 0.000 1.183 201 P CA -0.995 60.959 63.100 -1.910 0.000 0.763 201 P CB 0.108 30.001 31.700 -3.011 0.000 0.807 202 P HA 0.078 nan 4.420 nan 0.000 0.249 202 P C 0.213 177.234 177.300 -0.464 0.000 1.241 202 P CA 0.193 62.835 63.100 -0.763 0.000 0.781 202 P CB -0.095 31.421 31.700 -0.307 0.000 1.088 203 L N -2.621 118.359 121.223 -0.406 0.000 3.976 203 L HA -0.216 4.121 4.340 -0.006 0.000 0.418 203 L C 0.342 177.175 176.870 -0.061 0.000 1.177 203 L CA 0.116 54.851 54.840 -0.174 0.000 0.968 203 L CB -2.284 39.692 42.059 -0.138 0.000 1.933 203 L HN 0.096 nan 8.230 nan 0.000 0.976 204 L N 0.632 121.811 121.223 -0.072 0.000 2.485 204 L HA 0.031 4.368 4.340 -0.006 0.000 0.275 204 L C 1.265 178.135 176.870 -0.001 0.000 1.207 204 L CA 0.359 55.176 54.840 -0.038 0.000 0.855 204 L CB 0.224 42.239 42.059 -0.073 0.000 1.114 204 L HN 0.147 nan 8.230 nan 0.000 0.485 205 E N 2.335 122.542 120.200 0.012 0.000 2.122 205 E HA 0.072 4.419 4.350 -0.006 0.000 0.288 205 E C 0.175 176.780 176.600 0.009 0.000 1.260 205 E CA -0.241 56.182 56.400 0.038 0.000 1.344 205 E CB 0.067 29.797 29.700 0.050 0.000 1.337 205 E HN 0.719 nan 8.360 nan 0.000 0.484 206 C N -1.331 117.962 119.300 -0.012 0.000 3.386 206 C HA 0.409 4.866 4.460 -0.006 0.000 0.279 206 C C 0.462 175.423 174.990 -0.049 0.000 1.508 206 C CA -0.673 58.320 59.018 -0.041 0.000 1.801 206 C CB -1.006 26.681 27.740 -0.088 0.000 2.798 206 C HN 0.118 nan 8.230 nan 0.000 0.605 207 V N 1.829 121.697 119.914 -0.077 0.000 2.513 207 V HA 0.502 4.619 4.120 -0.006 0.000 0.299 207 V C 0.073 176.019 176.094 -0.246 0.000 1.035 207 V CA 0.290 62.450 62.300 -0.233 0.000 0.889 207 V CB 1.824 33.371 31.823 -0.460 0.000 0.988 207 V HN 0.424 nan 8.190 nan 0.000 0.440 208 T N 4.042 118.413 114.554 -0.305 0.000 2.743 208 T HA 0.334 4.681 4.350 -0.006 0.000 0.292 208 T C -0.621 173.831 174.700 -0.414 0.000 0.972 208 T CA -0.056 61.883 62.100 -0.270 0.000 0.967 208 T CB 0.218 68.949 68.868 -0.229 0.000 0.926 208 T HN 0.569 nan 8.240 nan 0.000 0.459 209 W N 3.483 124.557 121.300 -0.376 0.000 2.315 209 W HA 0.572 5.227 4.660 -0.010 0.000 0.316 209 W C -0.054 176.333 176.519 -0.219 0.000 1.211 209 W CA -0.743 56.394 57.345 -0.348 0.000 1.201 209 W CB 0.604 29.703 29.460 -0.602 0.000 1.184 209 W HN 0.464 nan 8.180 nan 0.000 0.544 210 I N 4.706 125.316 120.570 0.066 0.000 2.466 210 I HA 0.179 4.345 4.170 -0.006 0.000 0.279 210 I C -0.805 175.382 176.117 0.115 0.000 1.033 210 I CA -0.775 60.524 61.300 -0.001 0.000 1.123 210 I CB 0.809 38.627 38.000 -0.304 0.000 1.237 210 I HN -0.076 nan 8.210 nan 0.000 0.460 211 V N 6.919 126.978 119.914 0.241 0.000 2.350 211 V HA 0.358 4.475 4.120 -0.006 0.000 0.276 211 V C 0.374 176.641 176.094 0.289 0.000 1.028 211 V CA -0.584 61.830 62.300 0.190 0.000 0.860 211 V CB 1.368 33.283 31.823 0.154 0.000 0.990 211 V HN 0.479 nan 8.190 nan 0.000 0.453 212 L N 4.599 125.890 121.223 0.113 0.000 2.380 212 L HA 0.293 4.629 4.340 -0.006 0.000 0.273 212 L C 1.699 178.643 176.870 0.123 0.000 1.138 212 L CA -0.115 54.772 54.840 0.078 0.000 0.832 212 L CB 0.472 42.537 42.059 0.010 0.000 1.124 212 L HN 0.701 nan 8.230 nan 0.000 0.454 213 K N 2.574 122.897 120.400 -0.128 0.000 2.057 213 K HA -0.103 4.213 4.320 -0.006 0.000 0.207 213 K C 0.669 177.271 176.600 0.004 0.000 1.049 213 K CA 1.102 57.236 56.287 -0.254 0.000 0.931 213 K CB 0.231 32.192 32.500 -0.898 0.000 0.714 213 K HN 0.646 nan 8.250 nan 0.000 0.440 214 E N 1.852 122.019 120.200 -0.054 0.000 2.229 214 E HA 0.173 4.520 4.350 -0.006 0.000 0.283 214 E C -2.412 174.216 176.600 0.046 0.000 1.030 214 E CA -2.748 53.647 56.400 -0.009 0.000 0.836 214 E CB 1.147 30.814 29.700 -0.054 0.000 1.068 214 E HN 0.130 nan 8.360 nan 0.000 0.401 215 P HA 0.188 nan 4.420 nan 0.000 0.276 215 P C -0.473 176.860 177.300 0.055 0.000 1.244 215 P CA -0.245 62.878 63.100 0.039 0.000 0.801 215 P CB 0.574 32.252 31.700 -0.036 0.000 1.006 216 I N -2.625 117.990 120.570 0.074 0.000 2.676 216 I HA 0.609 4.776 4.170 -0.006 0.000 0.309 216 I C -0.195 175.973 176.117 0.085 0.000 0.990 216 I CA -0.697 60.648 61.300 0.076 0.000 1.168 216 I CB 1.732 39.785 38.000 0.089 0.000 1.343 216 I HN 0.035 nan 8.210 nan 0.000 0.482 217 S N 2.550 118.292 115.700 0.069 0.000 2.525 217 S HA 0.717 5.183 4.470 -0.006 0.000 0.290 217 S C -0.358 174.266 174.600 0.040 0.000 1.152 217 S CA -0.624 57.611 58.200 0.058 0.000 1.072 217 S CB 1.657 64.882 63.200 0.042 0.000 1.027 217 S HN 0.614 nan 8.310 nan 0.000 0.500 218 V N 0.997 120.920 119.914 0.014 0.000 2.962 218 V HA 0.870 4.987 4.120 -0.006 0.000 0.313 218 V C 0.030 176.094 176.094 -0.050 0.000 1.099 218 V CA -1.105 61.173 62.300 -0.036 0.000 0.971 218 V CB 1.524 33.282 31.823 -0.109 0.000 1.028 218 V HN 0.849 nan 8.190 nan 0.000 0.430 219 S N 1.165 116.826 115.700 -0.066 0.000 2.632 219 S HA 0.323 4.790 4.470 -0.006 0.000 0.267 219 S C 1.326 175.869 174.600 -0.095 0.000 1.276 219 S CA 0.427 58.592 58.200 -0.059 0.000 0.998 219 S CB 1.264 64.436 63.200 -0.046 0.000 0.953 219 S HN 1.250 nan 8.310 nan 0.000 0.547 220 S N 0.754 116.412 115.700 -0.069 0.000 2.365 220 S HA -0.176 4.291 4.470 -0.006 0.000 0.225 220 S C 1.630 176.173 174.600 -0.095 0.000 1.039 220 S CA 1.989 60.146 58.200 -0.071 0.000 1.033 220 S CB -0.895 62.281 63.200 -0.040 0.000 0.887 220 S HN 0.814 nan 8.310 nan 0.000 0.447 221 E N 1.028 121.180 120.200 -0.080 0.000 2.153 221 E HA -0.099 4.248 4.350 -0.006 0.000 0.194 221 E C 2.303 178.828 176.600 -0.125 0.000 0.988 221 E CA 1.062 57.414 56.400 -0.080 0.000 0.811 221 E CB -0.233 29.434 29.700 -0.055 0.000 0.746 221 E HN 0.618 nan 8.360 nan 0.000 0.466 222 Q N -0.040 119.663 119.800 -0.162 0.000 2.046 222 Q HA -0.084 4.252 4.340 -0.006 0.000 0.200 222 Q C 2.219 177.937 176.000 -0.470 0.000 0.975 222 Q CA 1.477 57.134 55.803 -0.244 0.000 0.836 222 Q CB 0.014 28.619 28.738 -0.222 0.000 0.896 222 Q HN 0.200 nan 8.270 nan 0.000 0.428 223 V N 1.158 120.773 119.914 -0.499 0.000 2.515 223 V HA -0.234 3.883 4.120 -0.006 0.000 0.250 223 V C 2.205 178.069 176.094 -0.383 0.000 1.058 223 V CA 1.232 63.125 62.300 -0.677 0.000 1.064 223 V CB -0.559 31.034 31.823 -0.383 0.000 0.675 223 V HN 0.326 nan 8.190 nan 0.000 0.461 224 L N -0.176 120.918 121.223 -0.213 0.000 2.043 224 L HA -0.238 4.098 4.340 -0.006 0.000 0.212 224 L C 2.671 179.491 176.870 -0.083 0.000 1.075 224 L CA 1.844 56.623 54.840 -0.103 0.000 0.752 224 L CB -0.506 41.513 42.059 -0.067 0.000 0.891 224 L HN 0.306 nan 8.230 nan 0.000 0.432 225 K N -1.020 119.318 120.400 -0.103 0.000 2.211 225 K HA -0.145 4.172 4.320 -0.006 0.000 0.203 225 K C 2.035 178.626 176.600 -0.015 0.000 1.050 225 K CA 1.002 57.256 56.287 -0.055 0.000 0.945 225 K CB -0.165 32.298 32.500 -0.061 0.000 0.732 225 K HN 0.117 nan 8.250 nan 0.000 0.451 226 F N 1.685 121.398 119.950 -0.395 0.000 2.102 226 F HA -0.106 4.425 4.527 0.007 0.000 0.298 226 F C 2.037 177.637 175.800 -0.333 0.000 1.105 226 F CA 1.131 58.728 58.000 -0.672 0.000 1.239 226 F CB -0.681 37.519 39.000 -1.333 0.000 0.991 226 F HN -0.066 nan 8.300 nan 0.000 0.474 227 R N 0.335 120.878 120.500 0.072 0.000 2.377 227 R HA -0.100 4.237 4.340 -0.006 0.000 0.207 227 R C 1.466 177.846 176.300 0.135 0.000 1.075 227 R CA 0.588 56.830 56.100 0.237 0.000 1.035 227 R CB -0.286 30.119 30.300 0.175 0.000 0.857 227 R HN 0.337 nan 8.270 nan 0.000 0.475 228 K N 0.069 120.505 120.400 0.060 0.000 2.367 228 K HA 0.162 4.478 4.320 -0.006 0.000 0.194 228 K C 0.491 177.094 176.600 0.005 0.000 1.027 228 K CA -0.004 56.295 56.287 0.020 0.000 1.075 228 K CB 0.446 32.940 32.500 -0.010 0.000 0.845 228 K HN 0.058 nan 8.250 nan 0.000 0.529 229 L N 1.090 122.325 121.223 0.021 0.000 2.475 229 L HA 0.104 4.441 4.340 -0.006 0.000 0.253 229 L C 0.045 176.901 176.870 -0.024 0.000 1.198 229 L CA -0.200 54.640 54.840 -0.001 0.000 0.814 229 L CB 0.472 42.557 42.059 0.045 0.000 1.134 229 L HN 0.105 nan 8.230 nan 0.000 0.478 230 N N -0.728 117.954 118.700 -0.031 0.000 2.269 230 N HA 0.264 5.001 4.740 -0.006 0.000 0.304 230 N C -0.078 175.429 175.510 -0.004 0.000 1.072 230 N CA -0.689 52.345 53.050 -0.027 0.000 0.802 230 N CB 1.780 40.279 38.487 0.021 0.000 1.348 230 N HN 0.344 nan 8.380 nan 0.000 0.484 231 F N 0.674 120.669 119.950 0.074 0.000 2.206 231 F HA -0.061 4.440 4.527 -0.043 0.000 0.298 231 F C 1.674 177.487 175.800 0.022 0.000 1.090 231 F CA 0.441 58.473 58.000 0.053 0.000 1.323 231 F CB -0.257 38.779 39.000 0.060 0.000 1.028 231 F HN 0.503 nan 8.300 nan 0.000 0.492 232 N N 0.810 119.639 118.700 0.216 0.000 2.399 232 N HA 0.154 4.891 4.740 -0.006 0.000 0.250 232 N C 0.465 176.018 175.510 0.071 0.000 1.272 232 N CA 0.301 53.422 53.050 0.118 0.000 0.928 232 N CB 0.741 39.287 38.487 0.098 0.000 1.158 232 N HN 0.110 nan 8.380 nan 0.000 0.463 233 G N -0.542 108.287 108.800 0.047 0.000 2.562 233 G HA2 0.108 4.065 3.960 -0.006 0.000 0.275 233 G HA3 0.108 4.065 3.960 -0.006 0.000 0.275 233 G C -0.366 174.547 174.900 0.022 0.000 1.196 233 G CA -0.551 44.565 45.100 0.027 0.000 0.908 233 G HN 0.771 nan 8.290 nan 0.000 0.524 234 E N -0.650 119.557 120.200 0.011 0.000 2.414 234 E HA 0.344 4.691 4.350 -0.006 0.000 0.263 234 E C 1.321 177.926 176.600 0.009 0.000 1.000 234 E CA 0.893 57.297 56.400 0.008 0.000 0.914 234 E CB 0.095 29.796 29.700 0.001 0.000 0.948 234 E HN 1.067 nan 8.360 nan 0.000 0.444 235 G N 3.293 112.099 108.800 0.010 0.000 2.148 235 G HA2 -0.293 3.664 3.960 -0.006 0.000 0.254 235 G HA3 -0.293 3.664 3.960 -0.006 0.000 0.254 235 G C -0.119 174.789 174.900 0.012 0.000 0.981 235 G CA 0.489 45.594 45.100 0.009 0.000 0.670 235 G HN 0.578 nan 8.290 nan 0.000 0.528 236 E N 0.384 120.595 120.200 0.018 0.000 2.235 236 E HA 0.520 4.867 4.350 -0.006 0.000 0.265 236 E C -2.414 174.202 176.600 0.028 0.000 0.940 236 E CA -2.233 54.180 56.400 0.022 0.000 0.819 236 E CB 1.343 31.060 29.700 0.028 0.000 1.206 236 E HN 0.092 nan 8.360 nan 0.000 0.409 237 P HA -0.056 nan 4.420 nan 0.000 0.265 237 P C -0.817 176.514 177.300 0.051 0.000 1.193 237 P CA 0.186 63.307 63.100 0.035 0.000 0.765 237 P CB 0.382 32.101 31.700 0.032 0.000 0.823 238 E N 2.643 122.873 120.200 0.050 0.000 2.351 238 E HA 0.026 4.373 4.350 -0.006 0.000 0.266 238 E C -0.589 176.062 176.600 0.085 0.000 1.031 238 E CA -0.088 56.349 56.400 0.060 0.000 0.911 238 E CB 0.234 29.962 29.700 0.045 0.000 0.986 238 E HN 0.381 nan 8.360 nan 0.000 0.446 239 E N 5.127 125.396 120.200 0.116 0.000 2.220 239 E HA 0.251 4.597 4.350 -0.006 0.000 0.256 239 E C -0.564 176.126 176.600 0.150 0.000 0.881 239 E CA -0.524 55.983 56.400 0.178 0.000 0.766 239 E CB 1.329 31.196 29.700 0.277 0.000 1.187 239 E HN 0.444 nan 8.360 nan 0.000 0.419 240 L N 2.946 124.230 121.223 0.101 0.000 2.490 240 L HA 0.149 4.486 4.340 -0.006 0.000 0.274 240 L C 0.572 177.319 176.870 -0.205 0.000 1.201 240 L CA 0.091 54.935 54.840 0.007 0.000 0.869 240 L CB 0.343 42.438 42.059 0.060 0.000 1.123 240 L HN 0.574 nan 8.230 nan 0.000 0.484 241 M N 5.935 125.284 119.600 -0.418 0.000 2.341 241 M HA 0.341 4.818 4.480 -0.006 0.000 0.336 241 M C -0.768 175.318 176.300 -0.356 0.000 1.489 241 M CA -0.232 54.441 55.300 -1.046 0.000 1.278 241 M CB -0.038 32.207 32.600 -0.592 0.000 1.657 241 M HN 0.466 nan 8.290 nan 0.000 0.455 242 V N 1.324 121.054 119.914 -0.306 0.000 3.147 242 V HA 0.526 4.643 4.120 -0.006 0.000 0.306 242 V C -0.510 175.545 176.094 -0.066 0.000 1.209 242 V CA -0.997 61.268 62.300 -0.059 0.000 1.023 242 V CB 1.954 33.874 31.823 0.161 0.000 1.059 242 V HN 0.776 nan 8.190 nan 0.000 0.435 243 D N 2.044 122.427 120.400 -0.028 0.000 2.708 243 D HA -0.154 4.483 4.640 -0.006 0.000 0.236 243 D C 0.194 176.218 176.300 -0.460 0.000 1.146 243 D CA 1.428 55.402 54.000 -0.044 0.000 0.662 243 D CB -0.967 39.811 40.800 -0.036 0.000 1.059 243 D HN 1.068 nan 8.370 nan 0.000 0.428 244 N N 0.629 119.008 118.700 -0.535 0.000 3.331 244 N HA 0.126 4.863 4.740 -0.006 0.000 0.303 244 N C 0.040 175.237 175.510 -0.522 0.000 1.326 244 N CA -0.527 51.808 53.050 -1.191 0.000 1.207 244 N CB -0.457 37.589 38.487 -0.735 0.000 1.477 244 N HN 0.505 nan 8.380 nan 0.000 0.541 245 W N -0.406 120.699 121.300 -0.325 0.000 3.029 245 W HA 0.580 5.236 4.660 -0.005 0.000 0.339 245 W C -0.998 175.606 176.519 0.141 0.000 1.198 245 W CA -1.044 56.300 57.345 -0.001 0.000 1.148 245 W CB 1.026 30.491 29.460 0.009 0.000 1.451 245 W HN -0.048 nan 8.180 nan 0.000 0.564 246 R N 2.137 122.891 120.500 0.422 0.000 2.637 246 R HA 0.521 4.858 4.340 -0.006 0.000 0.291 246 R C -2.523 173.953 176.300 0.293 0.000 0.963 246 R CA -1.661 54.553 56.100 0.190 0.000 0.901 246 R CB 2.219 32.618 30.300 0.165 0.000 1.160 246 R HN 0.069 nan 8.270 nan 0.000 0.457 247 P HA 0.047 nan 4.420 nan 0.000 0.269 247 P C -0.993 176.347 177.300 0.068 0.000 1.215 247 P CA -0.173 63.042 63.100 0.191 0.000 0.780 247 P CB 0.675 32.421 31.700 0.076 0.000 0.898 248 A N 2.726 125.567 122.820 0.035 0.000 2.540 248 A HA 0.103 4.420 4.320 -0.006 0.000 0.239 248 A C 0.291 177.854 177.584 -0.034 0.000 1.061 248 A CA 0.184 52.200 52.037 -0.035 0.000 0.758 248 A CB -0.395 18.572 19.000 -0.055 0.000 0.991 248 A HN 0.425 nan 8.150 nan 0.000 0.502 249 Q N 1.234 121.007 119.800 -0.045 0.000 2.226 249 Q HA 0.455 4.792 4.340 -0.006 0.000 0.256 249 Q C -2.471 173.507 176.000 -0.038 0.000 0.962 249 Q CA -2.039 53.748 55.803 -0.027 0.000 0.887 249 Q CB 0.515 29.254 28.738 0.002 0.000 1.282 249 Q HN 0.472 nan 8.270 nan 0.000 0.449 250 P HA 0.008 nan 4.420 nan 0.000 0.268 250 P C 0.574 177.858 177.300 -0.027 0.000 1.205 250 P CA -0.217 62.865 63.100 -0.030 0.000 0.771 250 P CB 0.596 32.285 31.700 -0.017 0.000 0.858 251 L N 3.271 124.468 121.223 -0.044 0.000 2.093 251 L HA -0.118 4.218 4.340 -0.006 0.000 0.208 251 L C 1.127 177.998 176.870 0.000 0.000 1.085 251 L CA 1.713 56.528 54.840 -0.042 0.000 0.755 251 L CB -0.755 41.258 42.059 -0.075 0.000 0.904 251 L HN 0.456 nan 8.230 nan 0.000 0.435 252 K N -1.247 119.153 120.400 0.001 0.000 1.882 252 K HA -0.379 3.938 4.320 -0.006 0.000 0.199 252 K C 0.551 177.164 176.600 0.021 0.000 1.562 252 K CA 1.658 57.954 56.287 0.014 0.000 0.515 252 K CB -1.287 31.228 32.500 0.025 0.000 0.682 252 K HN 0.265 nan 8.250 nan 0.000 0.843 253 N N 1.965 120.685 118.700 0.033 0.000 2.878 253 N HA 0.023 4.760 4.740 -0.006 0.000 0.282 253 N C -0.794 174.747 175.510 0.051 0.000 1.284 253 N CA 0.102 53.174 53.050 0.036 0.000 1.053 253 N CB 0.074 38.583 38.487 0.037 0.000 1.382 253 N HN 0.131 nan 8.380 nan 0.000 0.529 254 R N -0.074 120.457 120.500 0.052 0.000 2.854 254 R HA 0.357 4.693 4.340 -0.006 0.000 0.271 254 R C -0.823 175.513 176.300 0.061 0.000 0.994 254 R CA -0.866 55.282 56.100 0.081 0.000 0.945 254 R CB 1.659 32.043 30.300 0.140 0.000 1.194 254 R HN 0.126 nan 8.270 nan 0.000 0.476 255 Q N 1.988 121.840 119.800 0.087 0.000 2.340 255 Q HA 0.441 4.778 4.340 -0.006 0.000 0.268 255 Q C -1.217 174.847 176.000 0.108 0.000 1.031 255 Q CA -0.560 55.285 55.803 0.070 0.000 0.804 255 Q CB 1.483 30.258 28.738 0.061 0.000 1.286 255 Q HN 0.556 nan 8.270 nan 0.000 0.448 256 I N 3.945 124.560 120.570 0.075 0.000 2.342 256 I HA 0.311 4.478 4.170 -0.006 0.000 0.291 256 I C -0.137 176.071 176.117 0.153 0.000 1.010 256 I CA -0.562 60.817 61.300 0.132 0.000 1.308 256 I CB 1.124 39.132 38.000 0.014 0.000 1.400 256 I HN 0.543 nan 8.210 nan 0.000 0.488 257 K N 5.063 125.582 120.400 0.198 0.000 2.156 257 K HA 0.790 5.107 4.320 -0.006 0.000 0.254 257 K C -0.660 176.030 176.600 0.149 0.000 0.950 257 K CA -0.722 55.640 56.287 0.124 0.000 0.849 257 K CB 2.225 34.776 32.500 0.085 0.000 1.100 257 K HN 0.662 nan 8.250 nan 0.000 0.434 258 A N 0.620 123.436 122.820 -0.006 0.000 2.340 258 A HA 0.309 4.626 4.320 -0.006 0.000 0.331 258 A C 0.619 178.012 177.584 -0.319 0.000 1.140 258 A CA -0.662 51.226 52.037 -0.249 0.000 0.801 258 A CB 1.048 19.709 19.000 -0.565 0.000 1.234 258 A HN 0.769 nan 8.150 nan 0.000 0.469 259 S N 0.347 115.771 115.700 -0.459 0.000 2.593 259 S HA 0.333 4.799 4.470 -0.006 0.000 0.217 259 S C 0.134 174.764 174.600 0.049 0.000 0.966 259 S CA 0.281 58.243 58.200 -0.397 0.000 0.914 259 S CB -0.750 61.870 63.200 -0.966 0.000 0.776 259 S HN 1.184 nan 8.310 nan 0.000 0.523 260 F N 0.585 120.513 119.950 -0.036 0.000 2.650 260 F HA 0.907 5.430 4.527 -0.006 0.000 0.320 260 F C -0.774 174.916 175.800 -0.184 0.000 1.091 260 F CA -1.548 56.393 58.000 -0.098 0.000 0.962 260 F CB 1.084 39.951 39.000 -0.222 0.000 1.363 260 F HN 0.009 nan 8.300 nan 0.000 0.482 261 K N 0.000 120.187 120.400 -0.355 0.000 2.780 261 K HA 0.000 4.317 4.320 -0.006 0.000 0.191 261 K CA 0.000 56.025 56.287 -0.436 0.000 0.838 261 K CB 0.000 32.056 32.500 -0.740 0.000 1.064 261 K HN 0.000 nan 8.250 nan 0.000 0.543