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 1i90_1_A DATA FIRST_RESID 3 DATA SEQUENCE HHWGYGKHNG PEHWHKDFPI AKGERQSPVD IDTHTAKYDP SLKPLSVSYD DATA SEQUENCE QATSLRILNN GHAFNVEFDD SQDKAVLKGG PLDGTYRLIQ FHFHWGSLDG DATA SEQUENCE QGSEHTVDKK KYAAELHLVH WNTXKYGDFG KAVQQPDGLA VLGIFLKVGS DATA SEQUENCE AKPGLQKVVD VLDSIKTKGK SADFTNFDPR GLLPESLDYW TYPGSLTTPP DATA SEQUENCE LLECVTWIVL KEPISVSSEQ VLKFRKLNFN GEGEPEELMV DNWRPAQPLK DATA SEQUENCE NRQIKASFK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 H HA 0.000 nan 4.556 nan 0.000 0.296 3 H C 0.000 175.402 175.328 0.123 0.000 0.993 3 H CA 0.000 56.084 56.048 0.061 0.000 1.023 3 H CB 0.000 29.779 29.762 0.028 0.000 1.292 4 H N 2.083 121.244 119.070 0.152 0.000 2.972 4 H HA -0.024 4.505 4.556 -0.046 0.000 0.343 4 H C 0.226 175.628 175.328 0.124 0.000 1.054 4 H CA 0.252 56.375 56.048 0.125 0.000 1.412 4 H CB 0.536 30.308 29.762 0.016 0.000 1.385 4 H HN 0.409 nan 8.280 nan 0.000 0.600 5 W N 4.147 125.266 121.300 -0.301 0.000 2.123 5 W HA 0.468 5.125 4.660 -0.005 0.000 0.351 5 W C -0.273 176.187 176.519 -0.098 0.000 1.292 5 W CA -0.182 57.041 57.345 -0.203 0.000 1.263 5 W CB -0.276 28.853 29.460 -0.551 0.000 1.165 5 W HN 0.730 nan 8.180 nan 0.000 0.590 6 G N 0.691 109.576 108.800 0.142 0.000 2.664 6 G HA2 0.422 4.352 3.960 -0.049 0.000 0.303 6 G HA3 0.422 4.352 3.960 -0.049 0.000 0.303 6 G C -1.837 173.033 174.900 -0.050 0.000 1.243 6 G CA -0.742 44.278 45.100 -0.132 0.000 0.826 6 G HN 0.460 nan 8.290 nan 0.000 0.498 7 Y N 0.530 120.823 120.300 -0.012 0.000 2.641 7 Y HA 0.439 4.952 4.550 -0.062 0.000 0.248 7 Y C 1.578 177.414 175.900 -0.106 0.000 1.170 7 Y CA -0.146 57.958 58.100 0.008 0.000 1.201 7 Y CB 1.036 39.499 38.460 0.005 0.000 1.232 7 Y HN 0.657 nan 8.280 nan 0.000 0.537 8 G N 0.077 108.860 108.800 -0.028 0.000 2.588 8 G HA2 0.119 4.050 3.960 -0.049 0.000 0.281 8 G HA3 0.119 4.050 3.960 -0.049 0.000 0.281 8 G C 0.850 175.702 174.900 -0.081 0.000 1.236 8 G CA -0.388 44.683 45.100 -0.048 0.000 0.969 8 G HN -0.045 nan 8.290 nan 0.000 0.504 9 K N -0.521 119.793 120.400 -0.144 0.000 2.103 9 K HA -0.128 4.163 4.320 -0.049 0.000 0.207 9 K C 1.930 178.321 176.600 -0.347 0.000 1.048 9 K CA 1.586 57.712 56.287 -0.268 0.000 0.930 9 K CB -0.271 31.968 32.500 -0.435 0.000 0.716 9 K HN 0.666 nan 8.250 nan 0.000 0.444 10 H N -0.342 118.654 119.070 -0.122 0.000 2.563 10 H HA 0.032 4.557 4.556 -0.051 0.000 0.264 10 H C 0.772 175.739 175.328 -0.602 0.000 0.957 10 H CA 0.822 56.669 56.048 -0.335 0.000 1.173 10 H CB 0.206 29.828 29.762 -0.233 0.000 1.420 10 H HN 0.314 nan 8.280 nan 0.000 0.551 11 N N -0.590 117.972 118.700 -0.231 0.000 2.217 11 N HA 0.094 4.805 4.740 -0.049 0.000 0.239 11 N C 0.571 176.188 175.510 0.177 0.000 1.330 11 N CA 0.195 53.207 53.050 -0.063 0.000 0.838 11 N CB -0.098 38.400 38.487 0.019 0.000 1.287 11 N HN 0.153 nan 8.380 nan 0.000 0.498 12 G N 1.306 110.152 108.800 0.076 0.000 2.553 12 G HA2 0.312 4.242 3.960 -0.049 0.000 0.278 12 G HA3 0.312 4.242 3.960 -0.049 0.000 0.278 12 G C -1.475 173.025 174.900 -0.666 0.000 1.349 12 G CA -1.133 43.922 45.100 -0.076 0.000 1.037 12 G HN -0.076 nan 8.290 nan 0.000 0.508 13 P HA -0.183 nan 4.420 nan 0.000 0.217 13 P C 1.766 178.548 177.300 -0.864 0.000 1.158 13 P CA 1.814 63.741 63.100 -1.955 0.000 0.887 13 P CB 0.119 31.114 31.700 -1.175 0.000 0.792 14 E N -1.453 118.466 120.200 -0.469 0.000 2.463 14 E HA -0.211 4.109 4.350 -0.049 0.000 0.201 14 E C 1.203 177.683 176.600 -0.200 0.000 1.045 14 E CA 1.389 57.623 56.400 -0.278 0.000 0.872 14 E CB -1.164 28.367 29.700 -0.281 0.000 0.797 14 E HN 0.507 nan 8.360 nan 0.000 0.538 15 H N -1.735 117.285 119.070 -0.083 0.000 2.885 15 H HA 0.070 4.598 4.556 -0.047 0.000 0.260 15 H C 1.054 176.452 175.328 0.117 0.000 0.985 15 H CA 0.009 56.073 56.048 0.026 0.000 1.210 15 H CB 0.028 29.823 29.762 0.056 0.000 1.466 15 H HN 0.152 nan 8.280 nan 0.000 0.493 16 W N 2.168 123.561 121.300 0.155 0.000 2.325 16 W HA -0.185 4.446 4.660 -0.047 0.000 0.299 16 W C 2.435 179.042 176.519 0.146 0.000 1.215 16 W CA 1.548 58.983 57.345 0.149 0.000 1.244 16 W CB -1.343 28.148 29.460 0.051 0.000 1.140 16 W HN 0.585 nan 8.180 nan 0.000 0.523 17 H N -0.618 118.620 119.070 0.279 0.000 2.422 17 H HA -0.094 4.433 4.556 -0.048 0.000 0.298 17 H C 1.884 177.276 175.328 0.107 0.000 1.098 17 H CA 1.999 58.147 56.048 0.167 0.000 1.315 17 H CB -0.762 29.049 29.762 0.083 0.000 1.382 17 H HN 0.048 nan 8.280 nan 0.000 0.523 18 K N 0.075 120.203 120.400 -0.453 0.000 2.063 18 K HA -0.132 4.159 4.320 -0.049 0.000 0.208 18 K C 1.185 177.675 176.600 -0.184 0.000 1.048 18 K CA 1.662 57.763 56.287 -0.309 0.000 0.928 18 K CB 0.083 32.409 32.500 -0.290 0.000 0.713 18 K HN 0.491 nan 8.250 nan 0.000 0.442 19 D N -0.973 119.289 120.400 -0.231 0.000 2.388 19 D HA 0.041 4.652 4.640 -0.049 0.000 0.208 19 D C -0.277 175.529 176.300 -0.823 0.000 1.035 19 D CA 0.569 54.250 54.000 -0.532 0.000 0.875 19 D CB 0.484 40.857 40.800 -0.711 0.000 0.984 19 D HN 0.037 nan 8.370 nan 0.000 0.508 20 F N 1.396 121.338 119.950 -0.013 0.000 2.550 20 F HA 0.272 4.769 4.527 -0.051 0.000 0.348 20 F C -1.665 174.158 175.800 0.039 0.000 1.219 20 F CA -2.061 55.927 58.000 -0.020 0.000 1.203 20 F CB 1.649 40.597 39.000 -0.087 0.000 1.436 20 F HN -0.227 nan 8.300 nan 0.000 0.541 21 P HA -0.209 nan 4.420 nan 0.000 0.222 21 P C 1.812 179.189 177.300 0.128 0.000 1.142 21 P CA 1.089 64.263 63.100 0.123 0.000 0.788 21 P CB 0.581 32.320 31.700 0.065 0.000 0.767 22 I N 0.286 120.936 120.570 0.133 0.000 2.916 22 I HA -0.094 4.047 4.170 -0.049 0.000 0.267 22 I C 2.159 178.345 176.117 0.116 0.000 1.263 22 I CA 0.304 61.667 61.300 0.105 0.000 1.471 22 I CB -0.974 37.079 38.000 0.088 0.000 1.089 22 I HN -0.140 nan 8.210 nan 0.000 0.468 23 A N -0.110 122.808 122.820 0.164 0.000 2.024 23 A HA -0.212 4.079 4.320 -0.049 0.000 0.220 23 A C 2.153 179.804 177.584 0.112 0.000 1.164 23 A CA 1.551 53.691 52.037 0.173 0.000 0.643 23 A CB -0.489 18.675 19.000 0.273 0.000 0.806 23 A HN 0.492 nan 8.150 nan 0.000 0.451 24 K N -0.172 120.280 120.400 0.088 0.000 2.397 24 K HA 0.202 4.493 4.320 -0.049 0.000 0.202 24 K C 1.048 177.671 176.600 0.038 0.000 1.022 24 K CA 0.096 56.405 56.287 0.036 0.000 1.141 24 K CB 0.372 32.875 32.500 0.006 0.000 0.857 24 K HN 0.415 nan 8.250 nan 0.000 0.514 25 G N 1.224 110.058 108.800 0.056 0.000 2.647 25 G HA2 -0.082 3.848 3.960 -0.049 0.000 0.271 25 G HA3 -0.082 3.848 3.960 -0.049 0.000 0.271 25 G C 0.631 175.562 174.900 0.051 0.000 1.300 25 G CA -0.321 44.811 45.100 0.053 0.000 0.997 25 G HN 0.075 nan 8.290 nan 0.000 0.533 26 E N -0.296 119.936 120.200 0.053 0.000 2.158 26 E HA -0.059 4.261 4.350 -0.049 0.000 0.191 26 E C 1.488 178.136 176.600 0.080 0.000 0.982 26 E CA 0.663 57.097 56.400 0.056 0.000 0.823 26 E CB 0.080 29.810 29.700 0.050 0.000 0.766 26 E HN 0.665 nan 8.360 nan 0.000 0.468 27 R N 1.096 121.656 120.500 0.100 0.000 2.886 27 R HA 0.295 4.606 4.340 -0.049 0.000 0.306 27 R C -0.095 176.311 176.300 0.176 0.000 1.300 27 R CA -0.381 55.808 56.100 0.149 0.000 1.441 27 R CB 0.431 30.820 30.300 0.150 0.000 1.328 27 R HN -0.203 nan 8.270 nan 0.000 0.629 28 Q N 0.988 120.877 119.800 0.147 0.000 2.259 28 Q HA 0.373 4.684 4.340 -0.049 0.000 0.246 28 Q C -0.432 175.668 176.000 0.166 0.000 0.920 28 Q CA -0.113 55.777 55.803 0.144 0.000 0.895 28 Q CB 2.149 30.945 28.738 0.097 0.000 1.220 28 Q HN 0.366 nan 8.270 nan 0.000 0.439 29 S N 2.457 118.254 115.700 0.161 0.000 2.600 29 S HA 0.667 5.107 4.470 -0.049 0.000 0.300 29 S C -2.315 172.258 174.600 -0.046 0.000 1.087 29 S CA -1.142 57.090 58.200 0.053 0.000 0.965 29 S CB 2.029 65.257 63.200 0.046 0.000 1.089 29 S HN 0.457 nan 8.310 nan 0.000 0.496 30 P HA 0.522 nan 4.420 nan 0.000 0.293 30 P C -1.020 176.092 177.300 -0.314 0.000 1.304 30 P CA -0.421 62.304 63.100 -0.625 0.000 0.767 30 P CB 0.580 31.710 31.700 -0.951 0.000 1.247 31 V N -4.728 115.001 119.914 -0.309 0.000 3.159 31 V HA 0.524 4.615 4.120 -0.049 0.000 0.308 31 V C -0.922 175.086 176.094 -0.144 0.000 1.190 31 V CA -1.100 61.069 62.300 -0.218 0.000 1.037 31 V CB 1.423 33.023 31.823 -0.371 0.000 1.060 31 V HN 0.426 nan 8.190 nan 0.000 0.437 32 D N 1.018 121.333 120.400 -0.142 0.000 2.308 32 D HA 0.439 5.050 4.640 -0.049 0.000 0.251 32 D C -0.332 175.852 176.300 -0.193 0.000 1.127 32 D CA -0.085 53.840 54.000 -0.124 0.000 0.876 32 D CB 0.865 41.602 40.800 -0.105 0.000 1.176 32 D HN 0.635 nan 8.370 nan 0.000 0.446 33 I N 3.666 124.092 120.570 -0.239 0.000 2.291 33 I HA 0.109 4.250 4.170 -0.049 0.000 0.290 33 I C 0.236 176.138 176.117 -0.359 0.000 1.050 33 I CA -0.491 60.569 61.300 -0.400 0.000 1.245 33 I CB 0.839 38.417 38.000 -0.704 0.000 1.405 33 I HN 0.352 nan 8.210 nan 0.000 0.478 34 D N 5.824 126.074 120.400 -0.250 0.000 2.374 34 D HA 0.007 4.618 4.640 -0.049 0.000 0.240 34 D C 1.482 177.674 176.300 -0.179 0.000 1.229 34 D CA -0.103 53.800 54.000 -0.161 0.000 0.895 34 D CB 1.228 41.981 40.800 -0.078 0.000 1.046 34 D HN 0.668 nan 8.370 nan 0.000 0.498 35 T N 1.358 115.776 114.554 -0.227 0.000 2.946 35 T HA -0.196 4.125 4.350 -0.049 0.000 0.271 35 T C 1.302 175.890 174.700 -0.187 0.000 1.104 35 T CA 1.045 63.036 62.100 -0.180 0.000 1.114 35 T CB -0.195 68.591 68.868 -0.137 0.000 0.867 35 T HN 0.470 nan 8.240 nan 0.000 0.513 36 H N 0.004 119.081 119.070 0.011 0.000 2.553 36 H HA 0.265 4.792 4.556 -0.048 0.000 0.265 36 H C 1.448 176.777 175.328 0.002 0.000 0.964 36 H CA 0.842 56.898 56.048 0.013 0.000 1.156 36 H CB 0.397 30.162 29.762 0.006 0.000 1.411 36 H HN 0.438 nan 8.280 nan 0.000 0.558 37 T N -0.379 114.217 114.554 0.071 0.000 2.975 37 T HA 0.279 4.600 4.350 -0.049 0.000 0.257 37 T C 0.999 175.710 174.700 0.018 0.000 1.003 37 T CA 0.048 62.170 62.100 0.037 0.000 0.932 37 T CB 0.443 69.319 68.868 0.012 0.000 1.087 37 T HN 0.289 nan 8.240 nan 0.000 0.512 38 A N 2.002 124.826 122.820 0.006 0.000 2.488 38 A HA 0.477 4.768 4.320 -0.049 0.000 0.249 38 A C 0.210 177.823 177.584 0.048 0.000 1.083 38 A CA -0.056 51.998 52.037 0.028 0.000 0.768 38 A CB 0.111 19.145 19.000 0.056 0.000 1.017 38 A HN 0.170 nan 8.150 nan 0.000 0.496 39 K N 2.499 122.926 120.400 0.046 0.000 2.267 39 K HA 0.277 4.568 4.320 -0.049 0.000 0.282 39 K C -0.719 175.888 176.600 0.011 0.000 1.078 39 K CA -0.343 55.962 56.287 0.031 0.000 0.903 39 K CB -0.012 32.496 32.500 0.014 0.000 1.111 39 K HN 0.560 nan 8.250 nan 0.000 0.475 40 Y N 3.428 123.673 120.300 -0.091 0.000 2.620 40 Y HA 0.172 4.693 4.550 -0.049 0.000 0.330 40 Y C -0.576 175.272 175.900 -0.087 0.000 1.186 40 Y CA 0.073 58.085 58.100 -0.148 0.000 1.467 40 Y CB 0.537 38.902 38.460 -0.159 0.000 1.262 40 Y HN 0.645 nan 8.280 nan 0.000 0.550 41 D N 8.322 128.229 120.400 -0.820 0.000 2.469 41 D HA 0.318 4.928 4.640 -0.049 0.000 0.251 41 D C -2.329 173.489 176.300 -0.802 0.000 1.173 41 D CA -2.411 51.201 54.000 -0.647 0.000 0.882 41 D CB 2.051 42.685 40.800 -0.276 0.000 1.129 41 D HN 0.324 nan 8.370 nan 0.000 0.549 42 P HA -0.072 nan 4.420 nan 0.000 0.225 42 P C 1.092 178.286 177.300 -0.176 0.000 1.148 42 P CA 0.715 63.582 63.100 -0.388 0.000 0.779 42 P CB 0.253 31.846 31.700 -0.178 0.000 0.780 43 S N -1.639 113.963 115.700 -0.163 0.000 2.562 43 S HA 0.044 4.485 4.470 -0.049 0.000 0.221 43 S C 0.716 175.283 174.600 -0.055 0.000 0.975 43 S CA -0.009 58.142 58.200 -0.082 0.000 0.918 43 S CB -1.035 62.127 63.200 -0.064 0.000 0.772 43 S HN 0.045 nan 8.310 nan 0.000 0.531 44 L N 2.367 123.544 121.223 -0.076 0.000 2.361 44 L HA 0.336 4.647 4.340 -0.049 0.000 0.278 44 L C 0.117 177.006 176.870 0.033 0.000 1.113 44 L CA -0.550 54.289 54.840 -0.001 0.000 0.849 44 L CB 0.598 42.651 42.059 -0.010 0.000 1.155 44 L HN 0.031 nan 8.230 nan 0.000 0.452 45 K N 5.164 125.600 120.400 0.059 0.000 2.138 45 K HA 0.289 4.580 4.320 -0.049 0.000 0.251 45 K C -2.192 174.475 176.600 0.111 0.000 1.015 45 K CA -1.116 55.204 56.287 0.054 0.000 0.917 45 K CB 0.046 32.559 32.500 0.023 0.000 1.021 45 K HN 0.297 nan 8.250 nan 0.000 0.485 46 P HA 0.066 nan 4.420 nan 0.000 0.274 46 P C -0.465 176.870 177.300 0.058 0.000 1.237 46 P CA -0.270 62.898 63.100 0.113 0.000 0.793 46 P CB 0.582 32.312 31.700 0.050 0.000 0.977 47 L N 1.002 122.250 121.223 0.041 0.000 2.439 47 L HA 0.148 4.459 4.340 -0.049 0.000 0.269 47 L C 1.113 177.908 176.870 -0.126 0.000 1.179 47 L CA 0.269 55.034 54.840 -0.126 0.000 0.828 47 L CB 0.518 42.443 42.059 -0.222 0.000 1.106 47 L HN 0.422 nan 8.230 nan 0.000 0.467 48 S N 2.692 118.293 115.700 -0.165 0.000 2.577 48 S HA 0.424 4.864 4.470 -0.049 0.000 0.294 48 S C -0.701 173.767 174.600 -0.220 0.000 1.161 48 S CA -0.684 57.424 58.200 -0.153 0.000 1.143 48 S CB 0.623 63.756 63.200 -0.112 0.000 0.991 48 S HN 0.279 nan 8.310 nan 0.000 0.475 49 V N 5.274 125.024 119.914 -0.274 0.000 2.318 49 V HA 0.380 4.471 4.120 -0.049 0.000 0.271 49 V C 0.037 175.909 176.094 -0.370 0.000 1.030 49 V CA -0.483 61.542 62.300 -0.458 0.000 0.844 49 V CB 1.086 32.546 31.823 -0.605 0.000 1.015 49 V HN 0.866 nan 8.190 nan 0.000 0.460 50 S N 5.387 120.938 115.700 -0.250 0.000 2.665 50 S HA 0.396 4.837 4.470 -0.049 0.000 0.230 50 S C -0.107 174.557 174.600 0.107 0.000 1.326 50 S CA -0.375 57.782 58.200 -0.072 0.000 1.055 50 S CB -0.063 63.122 63.200 -0.025 0.000 1.178 50 S HN 0.641 nan 8.310 nan 0.000 0.489 51 Y N 1.871 122.154 120.300 -0.027 0.000 2.607 51 Y HA 0.127 4.649 4.550 -0.046 0.000 0.266 51 Y C 1.707 177.602 175.900 -0.009 0.000 1.178 51 Y CA -1.623 56.462 58.100 -0.025 0.000 1.226 51 Y CB -0.370 38.066 38.460 -0.039 0.000 1.144 51 Y HN 0.584 nan 8.280 nan 0.000 0.528 52 D N -1.028 119.452 120.400 0.134 0.000 2.224 52 D HA -0.130 4.481 4.640 -0.049 0.000 0.205 52 D C 0.823 177.165 176.300 0.070 0.000 0.965 52 D CA 0.909 54.955 54.000 0.078 0.000 0.852 52 D CB 0.153 40.978 40.800 0.042 0.000 0.947 52 D HN 0.224 nan 8.370 nan 0.000 0.494 53 Q N 0.467 120.315 119.800 0.079 0.000 2.201 53 Q HA 0.354 4.665 4.340 -0.049 0.000 0.217 53 Q C 0.021 176.077 176.000 0.093 0.000 0.860 53 Q CA -0.281 55.565 55.803 0.071 0.000 0.984 53 Q CB 0.930 29.702 28.738 0.057 0.000 1.095 53 Q HN 0.313 nan 8.270 nan 0.000 0.477 54 A N 1.038 123.924 122.820 0.110 0.000 2.520 54 A HA 0.249 4.540 4.320 -0.049 0.000 0.245 54 A C 0.102 177.825 177.584 0.233 0.000 1.072 54 A CA 0.438 52.568 52.037 0.155 0.000 0.761 54 A CB 0.215 19.267 19.000 0.087 0.000 1.004 54 A HN 0.088 nan 8.150 nan 0.000 0.499 55 T N 2.843 117.577 114.554 0.300 0.000 3.053 55 T HA 0.401 4.722 4.350 -0.049 0.000 0.363 55 T C 0.288 175.083 174.700 0.160 0.000 1.239 55 T CA -0.100 62.119 62.100 0.198 0.000 1.071 55 T CB 0.201 69.145 68.868 0.127 0.000 1.089 55 T HN 0.881 nan 8.240 nan 0.000 0.527 56 S N 3.298 118.978 115.700 -0.033 0.000 2.565 56 S HA 0.430 4.871 4.470 -0.049 0.000 0.276 56 S C 0.951 175.417 174.600 -0.223 0.000 1.326 56 S CA -0.784 57.120 58.200 -0.495 0.000 1.045 56 S CB 0.832 63.735 63.200 -0.495 0.000 0.918 56 S HN 0.561 nan 8.310 nan 0.000 0.505 57 L N 1.548 122.638 121.223 -0.221 0.000 2.435 57 L HA 0.389 4.700 4.340 -0.049 0.000 0.195 57 L C 1.104 177.944 176.870 -0.051 0.000 1.072 57 L CA 0.041 54.826 54.840 -0.093 0.000 0.833 57 L CB -0.070 41.953 42.059 -0.060 0.000 1.081 57 L HN 0.879 nan 8.230 nan 0.000 0.485 58 R N -0.605 119.858 120.500 -0.063 0.000 2.741 58 R HA 0.544 4.855 4.340 -0.049 0.000 0.274 58 R C -1.549 174.707 176.300 -0.074 0.000 1.029 58 R CA -0.767 55.330 56.100 -0.005 0.000 0.880 58 R CB 1.800 32.084 30.300 -0.027 0.000 1.264 58 R HN -0.054 nan 8.270 nan 0.000 0.465 59 I N 1.526 122.023 120.570 -0.122 0.000 2.509 59 I HA 0.586 4.727 4.170 -0.049 0.000 0.293 59 I C -1.691 174.334 176.117 -0.153 0.000 1.020 59 I CA -1.406 59.741 61.300 -0.255 0.000 1.088 59 I CB 1.933 39.581 38.000 -0.585 0.000 1.267 59 I HN 0.678 nan 8.210 nan 0.000 0.430 60 L N 7.694 128.861 121.223 -0.093 0.000 2.422 60 L HA 0.559 4.869 4.340 -0.049 0.000 0.264 60 L C -1.498 175.380 176.870 0.013 0.000 0.984 60 L CA -0.346 54.466 54.840 -0.046 0.000 0.819 60 L CB 1.871 43.908 42.059 -0.036 0.000 1.330 60 L HN 0.631 nan 8.230 nan 0.000 0.410 61 N N 2.480 121.184 118.700 0.007 0.000 2.426 61 N HA 0.230 4.941 4.740 -0.049 0.000 0.257 61 N C -0.433 175.093 175.510 0.027 0.000 1.002 61 N CA -0.303 52.777 53.050 0.050 0.000 0.942 61 N CB 0.905 39.402 38.487 0.016 0.000 1.112 61 N HN 0.791 nan 8.380 nan 0.000 0.499 62 N N 3.003 121.732 118.700 0.048 0.000 2.251 62 N HA 0.169 4.880 4.740 -0.049 0.000 0.217 62 N C 0.983 176.442 175.510 -0.086 0.000 1.124 62 N CA 0.235 53.297 53.050 0.021 0.000 0.843 62 N CB -0.003 38.537 38.487 0.088 0.000 1.024 62 N HN 0.686 nan 8.380 nan 0.000 0.501 63 G N -0.298 108.445 108.800 -0.094 0.000 2.205 63 G HA2 -0.349 3.582 3.960 -0.049 0.000 0.261 63 G HA3 -0.349 3.582 3.960 -0.049 0.000 0.261 63 G C 0.590 175.305 174.900 -0.308 0.000 0.980 63 G CA 0.761 45.725 45.100 -0.226 0.000 0.632 63 G HN 0.623 nan 8.290 nan 0.000 0.533 64 H N -0.430 118.735 119.070 0.158 0.000 3.091 64 H HA 0.668 5.227 4.556 0.006 0.000 0.249 64 H C 1.082 176.542 175.328 0.220 0.000 0.985 64 H CA 0.970 57.165 56.048 0.244 0.000 1.177 64 H CB 1.010 30.842 29.762 0.117 0.000 1.456 64 H HN 1.080 nan 8.280 nan 0.000 0.467 65 A N 0.417 123.369 122.820 0.220 0.000 2.438 65 A HA 0.451 4.742 4.320 -0.049 0.000 0.301 65 A C -1.840 175.873 177.584 0.215 0.000 1.101 65 A CA -0.852 51.275 52.037 0.151 0.000 0.621 65 A CB 0.127 19.123 19.000 -0.006 0.000 1.350 65 A HN 0.184 nan 8.150 nan 0.000 0.496 66 F N 0.368 120.418 119.950 0.167 0.000 2.458 66 F HA 0.757 5.243 4.527 -0.069 0.000 0.336 66 F C -0.332 175.489 175.800 0.036 0.000 1.114 66 F CA -0.760 57.254 58.000 0.023 0.000 0.987 66 F CB 1.170 40.110 39.000 -0.101 0.000 1.130 66 F HN 0.495 nan 8.300 nan 0.000 0.458 67 N N 2.237 120.990 118.700 0.088 0.000 2.362 67 N HA 0.559 5.270 4.740 -0.049 0.000 0.298 67 N C -1.615 173.811 175.510 -0.140 0.000 1.048 67 N CA -1.008 52.030 53.050 -0.020 0.000 0.858 67 N CB 2.676 41.157 38.487 -0.010 0.000 1.218 67 N HN 0.422 nan 8.380 nan 0.000 0.488 68 V N 2.284 121.967 119.914 -0.385 0.000 2.370 68 V HA 0.198 4.289 4.120 -0.049 0.000 0.279 68 V C -0.078 175.799 176.094 -0.362 0.000 1.029 68 V CA -0.459 61.516 62.300 -0.542 0.000 0.870 68 V CB 1.033 32.202 31.823 -1.091 0.000 0.984 68 V HN 0.657 nan 8.190 nan 0.000 0.451 69 E N 4.015 124.055 120.200 -0.267 0.000 2.248 69 E HA 0.635 4.956 4.350 -0.049 0.000 0.272 69 E C -1.427 175.026 176.600 -0.245 0.000 1.008 69 E CA -0.420 55.912 56.400 -0.113 0.000 0.856 69 E CB 1.896 31.552 29.700 -0.074 0.000 1.120 69 E HN 0.476 nan 8.360 nan 0.000 0.397 70 F N 0.373 120.319 119.950 -0.007 0.000 2.593 70 F HA 0.169 4.668 4.527 -0.048 0.000 0.320 70 F C 0.081 175.905 175.800 0.039 0.000 1.060 70 F CA -1.127 56.889 58.000 0.027 0.000 0.940 70 F CB 1.391 40.405 39.000 0.023 0.000 1.268 70 F HN 0.305 nan 8.300 nan 0.000 0.475 71 D N 1.504 122.039 120.400 0.226 0.000 2.338 71 D HA 0.088 4.699 4.640 -0.049 0.000 0.255 71 D C -0.058 176.358 176.300 0.193 0.000 1.237 71 D CA -0.110 53.986 54.000 0.161 0.000 0.883 71 D CB 0.385 41.254 40.800 0.115 0.000 1.087 71 D HN 0.511 nan 8.370 nan 0.000 0.485 72 D N 1.275 121.804 120.400 0.215 0.000 2.525 72 D HA -0.043 4.568 4.640 -0.049 0.000 0.229 72 D C 0.837 177.302 176.300 0.275 0.000 1.202 72 D CA -0.209 53.951 54.000 0.267 0.000 0.828 72 D CB -0.323 40.750 40.800 0.456 0.000 1.008 72 D HN 0.215 nan 8.370 nan 0.000 0.493 73 S N -1.059 114.754 115.700 0.188 0.000 2.481 73 S HA -0.016 4.425 4.470 -0.049 0.000 0.231 73 S C 0.780 175.462 174.600 0.136 0.000 0.996 73 S CA 0.261 58.559 58.200 0.164 0.000 0.942 73 S CB -0.063 63.203 63.200 0.111 0.000 0.768 73 S HN 0.337 nan 8.310 nan 0.000 0.520 74 Q N -0.292 119.574 119.800 0.111 0.000 2.626 74 Q HA 0.337 4.648 4.340 -0.049 0.000 0.300 74 Q C -1.761 174.262 176.000 0.038 0.000 0.988 74 Q CA -0.962 54.881 55.803 0.067 0.000 0.761 74 Q CB 0.953 29.724 28.738 0.055 0.000 1.494 74 Q HN 0.025 nan 8.270 nan 0.000 0.439 75 D N 1.632 122.037 120.400 0.009 0.000 2.662 75 D HA 0.023 4.634 4.640 -0.049 0.000 0.228 75 D C 0.297 176.608 176.300 0.019 0.000 1.093 75 D CA 0.353 54.347 54.000 -0.011 0.000 1.075 75 D CB 0.450 41.233 40.800 -0.027 0.000 1.122 75 D HN 0.187 nan 8.370 nan 0.000 0.475 76 K N 0.321 120.745 120.400 0.040 0.000 2.029 76 K HA 0.115 4.406 4.320 -0.049 0.000 0.205 76 K C 0.806 177.451 176.600 0.074 0.000 1.042 76 K CA 0.484 56.807 56.287 0.060 0.000 0.949 76 K CB 0.138 32.687 32.500 0.082 0.000 0.740 76 K HN 0.157 nan 8.250 nan 0.000 0.442 77 A N 1.957 124.820 122.820 0.071 0.000 2.311 77 A HA 0.542 4.833 4.320 -0.049 0.000 0.306 77 A C -0.307 177.381 177.584 0.173 0.000 1.189 77 A CA -0.646 51.469 52.037 0.130 0.000 0.791 77 A CB 0.757 19.705 19.000 -0.086 0.000 1.172 77 A HN 0.028 nan 8.150 nan 0.000 0.481 78 V N 0.381 120.424 119.914 0.215 0.000 3.102 78 V HA 0.903 4.994 4.120 -0.049 0.000 0.312 78 V C -1.092 175.053 176.094 0.085 0.000 1.135 78 V CA -1.035 61.356 62.300 0.152 0.000 1.022 78 V CB 1.744 33.586 31.823 0.030 0.000 1.056 78 V HN 0.969 nan 8.190 nan 0.000 0.436 79 L N 2.015 123.241 121.223 0.005 0.000 2.381 79 L HA 0.832 5.143 4.340 -0.049 0.000 0.274 79 L C -0.394 176.382 176.870 -0.157 0.000 0.988 79 L CA -0.002 54.710 54.840 -0.214 0.000 0.824 79 L CB 1.459 43.173 42.059 -0.575 0.000 1.263 79 L HN 0.965 nan 8.230 nan 0.000 0.410 80 K N 2.814 123.112 120.400 -0.169 0.000 2.430 80 K HA 0.876 5.167 4.320 -0.049 0.000 0.268 80 K C -0.225 176.289 176.600 -0.144 0.000 1.043 80 K CA -0.660 55.559 56.287 -0.112 0.000 0.899 80 K CB 1.691 34.150 32.500 -0.068 0.000 1.472 80 K HN 0.880 nan 8.250 nan 0.000 0.451 81 G N 0.047 108.787 108.800 -0.099 0.000 2.562 81 G HA2 0.038 3.968 3.960 -0.049 0.000 0.250 81 G HA3 0.038 3.968 3.960 -0.049 0.000 0.250 81 G C 0.486 175.316 174.900 -0.118 0.000 1.269 81 G CA 0.144 45.194 45.100 -0.085 0.000 0.919 81 G HN 1.342 nan 8.290 nan 0.000 0.574 82 G N -0.808 107.949 108.800 -0.072 0.000 2.582 82 G HA2 -0.025 3.906 3.960 -0.049 0.000 0.288 82 G HA3 -0.025 3.906 3.960 -0.049 0.000 0.288 82 G C -0.483 174.409 174.900 -0.013 0.000 1.247 82 G CA 1.576 46.638 45.100 -0.063 0.000 0.972 82 G HN 1.582 nan 8.290 nan 0.000 0.557 83 P HA 0.267 nan 4.420 nan 0.000 0.257 83 P C 0.506 177.768 177.300 -0.063 0.000 1.281 83 P CA 0.156 63.246 63.100 -0.016 0.000 0.826 83 P CB -0.065 31.642 31.700 0.012 0.000 1.237 84 L N 0.230 121.382 121.223 -0.118 0.000 2.357 84 L HA 0.412 4.723 4.340 -0.049 0.000 0.273 84 L C 0.317 177.196 176.870 0.015 0.000 1.080 84 L CA -0.425 54.360 54.840 -0.092 0.000 0.803 84 L CB 0.515 42.420 42.059 -0.256 0.000 1.174 84 L HN -0.268 nan 8.230 nan 0.000 0.443 85 D N 2.234 122.693 120.400 0.099 0.000 2.414 85 D HA 0.554 5.165 4.640 -0.049 0.000 0.232 85 D C 0.387 176.732 176.300 0.076 0.000 1.070 85 D CA 0.491 54.528 54.000 0.061 0.000 0.839 85 D CB 1.750 42.572 40.800 0.038 0.000 1.079 85 D HN 0.778 nan 8.370 nan 0.000 0.521 86 G N 2.064 110.881 108.800 0.029 0.000 2.610 86 G HA2 -0.140 3.791 3.960 -0.049 0.000 0.304 86 G HA3 -0.140 3.791 3.960 -0.049 0.000 0.304 86 G C -0.551 174.363 174.900 0.023 0.000 1.309 86 G CA -0.890 44.194 45.100 -0.026 0.000 0.906 86 G HN 0.389 nan 8.290 nan 0.000 0.521 87 T N 0.672 115.174 114.554 -0.088 0.000 2.794 87 T HA 0.618 4.939 4.350 -0.049 0.000 0.280 87 T C -1.078 173.517 174.700 -0.176 0.000 0.987 87 T CA 0.015 62.075 62.100 -0.066 0.000 0.993 87 T CB 1.290 70.090 68.868 -0.114 0.000 0.939 87 T HN 0.502 nan 8.240 nan 0.000 0.449 88 Y N 1.757 121.943 120.300 -0.190 0.000 2.328 88 Y HA 0.446 4.966 4.550 -0.050 0.000 0.336 88 Y C 0.811 176.614 175.900 -0.162 0.000 0.960 88 Y CA -1.060 56.921 58.100 -0.198 0.000 1.134 88 Y CB 1.178 39.562 38.460 -0.127 0.000 1.166 88 Y HN 0.372 nan 8.280 nan 0.000 0.464 89 R N 2.569 122.885 120.500 -0.307 0.000 2.357 89 R HA 0.347 4.658 4.340 -0.049 0.000 0.296 89 R C -0.848 175.417 176.300 -0.058 0.000 1.052 89 R CA -1.048 54.910 56.100 -0.237 0.000 0.988 89 R CB 0.996 31.001 30.300 -0.491 0.000 1.025 89 R HN 0.543 nan 8.270 nan 0.000 0.469 90 L N 4.259 125.460 121.223 -0.036 0.000 2.410 90 L HA 0.094 4.405 4.340 -0.049 0.000 0.273 90 L C 0.519 177.347 176.870 -0.071 0.000 1.144 90 L CA 0.838 55.494 54.840 -0.306 0.000 0.863 90 L CB 0.569 42.292 42.059 -0.559 0.000 1.140 90 L HN 0.790 nan 8.230 nan 0.000 0.463 91 I N 2.472 123.061 120.570 0.031 0.000 3.718 91 I HA 0.188 4.329 4.170 -0.049 0.000 0.297 91 I C -0.266 175.962 176.117 0.186 0.000 1.220 91 I CA 0.060 61.468 61.300 0.181 0.000 1.381 91 I CB 0.278 38.413 38.000 0.223 0.000 1.238 91 I HN 0.901 nan 8.210 nan 0.000 0.448 92 Q N 0.400 120.287 119.800 0.144 0.000 2.756 92 Q HA 0.390 4.700 4.340 -0.049 0.000 0.295 92 Q C -1.325 174.822 176.000 0.245 0.000 0.903 92 Q CA -0.814 55.125 55.803 0.227 0.000 0.768 92 Q CB 1.418 30.223 28.738 0.112 0.000 1.472 92 Q HN 0.140 nan 8.270 nan 0.000 0.416 93 F N -1.082 118.994 119.950 0.211 0.000 2.601 93 F HA 0.909 5.411 4.527 -0.041 0.000 0.309 93 F C -1.080 174.740 175.800 0.034 0.000 1.089 93 F CA -0.563 57.463 58.000 0.043 0.000 0.940 93 F CB 1.876 40.864 39.000 -0.021 0.000 1.273 93 F HN 0.884 nan 8.300 nan 0.000 0.450 94 H N -0.235 118.932 119.070 0.161 0.000 2.933 94 H HA 0.674 5.204 4.556 -0.043 0.000 0.310 94 H C -2.215 172.981 175.328 -0.220 0.000 1.351 94 H CA -1.173 54.839 56.048 -0.060 0.000 1.137 94 H CB 1.873 31.600 29.762 -0.058 0.000 1.853 94 H HN 0.662 nan 8.280 nan 0.000 0.539 95 F N -0.435 119.441 119.950 -0.123 0.000 2.620 95 F HA 0.496 4.990 4.527 -0.055 0.000 0.320 95 F C 0.035 175.858 175.800 0.038 0.000 1.069 95 F CA -0.634 57.379 58.000 0.021 0.000 0.953 95 F CB 2.029 41.073 39.000 0.073 0.000 1.322 95 F HN 0.423 nan 8.300 nan 0.000 0.479 96 H N 0.005 119.384 119.070 0.515 0.000 2.679 96 H HA 0.377 4.908 4.556 -0.041 0.000 0.360 96 H C -1.567 174.071 175.328 0.516 0.000 1.105 96 H CA -0.882 55.344 56.048 0.298 0.000 1.196 96 H CB 2.294 32.195 29.762 0.233 0.000 1.636 96 H HN 0.801 nan 8.280 nan 0.000 0.531 97 W N 1.510 123.048 121.300 0.397 0.000 3.042 97 W HA 0.683 5.302 4.660 -0.068 0.000 0.342 97 W C -0.863 175.877 176.519 0.368 0.000 1.240 97 W CA -1.276 56.281 57.345 0.353 0.000 1.166 97 W CB 0.525 30.231 29.460 0.409 0.000 1.469 97 W HN 0.696 nan 8.180 nan 0.000 0.579 98 G N -0.241 108.845 108.800 0.477 0.000 2.820 98 G HA2 0.436 4.367 3.960 -0.049 0.000 0.291 98 G HA3 0.436 4.367 3.960 -0.049 0.000 0.291 98 G C 0.203 175.342 174.900 0.398 0.000 1.323 98 G CA -0.433 44.914 45.100 0.413 0.000 1.055 98 G HN 0.908 nan 8.290 nan 0.000 0.520 99 S N -1.518 114.369 115.700 0.312 0.000 2.501 99 S HA 0.277 4.718 4.470 -0.049 0.000 0.220 99 S C 0.638 175.352 174.600 0.190 0.000 0.997 99 S CA 0.137 58.483 58.200 0.244 0.000 0.919 99 S CB -0.220 63.098 63.200 0.197 0.000 0.778 99 S HN 0.281 nan 8.310 nan 0.000 0.523 100 L N 1.034 122.363 121.223 0.178 0.000 2.371 100 L HA 0.470 4.781 4.340 -0.049 0.000 0.262 100 L C -0.117 176.816 176.870 0.104 0.000 1.006 100 L CA -0.868 54.044 54.840 0.120 0.000 0.818 100 L CB 1.737 43.855 42.059 0.098 0.000 1.354 100 L HN -0.189 nan 8.230 nan 0.000 0.415 101 D N 1.467 121.908 120.400 0.069 0.000 2.311 101 D HA -0.109 4.502 4.640 -0.049 0.000 0.212 101 D C 1.600 177.912 176.300 0.021 0.000 0.972 101 D CA 1.289 55.319 54.000 0.050 0.000 0.887 101 D CB 0.060 40.877 40.800 0.027 0.000 0.915 101 D HN 0.790 nan 8.370 nan 0.000 0.497 102 G N -0.166 108.638 108.800 0.007 0.000 3.314 102 G HA2 0.084 4.015 3.960 -0.049 0.000 0.238 102 G HA3 0.084 4.015 3.960 -0.049 0.000 0.238 102 G C 0.289 175.146 174.900 -0.073 0.000 1.184 102 G CA -0.204 44.872 45.100 -0.040 0.000 0.806 102 G HN 0.331 nan 8.290 nan 0.000 0.536 103 Q N -3.124 116.640 119.800 -0.061 0.000 2.575 103 Q HA 0.587 4.898 4.340 -0.049 0.000 0.290 103 Q C 0.061 175.940 176.000 -0.201 0.000 0.963 103 Q CA -0.475 55.204 55.803 -0.206 0.000 0.783 103 Q CB 1.344 30.032 28.738 -0.083 0.000 1.467 103 Q HN 0.437 nan 8.270 nan 0.000 0.402 104 G N 0.661 109.102 108.800 -0.599 0.000 3.345 104 G HA2 -0.158 3.773 3.960 -0.049 0.000 0.199 104 G HA3 -0.158 3.773 3.960 -0.049 0.000 0.199 104 G C 0.020 174.777 174.900 -0.238 0.000 1.057 104 G CA 0.082 45.006 45.100 -0.294 0.000 0.865 104 G HN 1.164 nan 8.290 nan 0.000 0.449 105 S N 0.654 116.264 115.700 -0.149 0.000 2.593 105 S HA 0.573 5.014 4.470 -0.049 0.000 0.269 105 S C 0.816 175.391 174.600 -0.042 0.000 1.334 105 S CA 0.594 58.856 58.200 0.105 0.000 1.015 105 S CB 2.042 65.472 63.200 0.382 0.000 0.912 105 S HN 0.390 nan 8.310 nan 0.000 0.541 106 E N 0.647 120.916 120.200 0.115 0.000 2.099 106 E HA 0.029 4.350 4.350 -0.049 0.000 0.191 106 E C -0.116 176.459 176.600 -0.041 0.000 0.962 106 E CA 0.530 56.953 56.400 0.038 0.000 0.826 106 E CB -0.103 29.564 29.700 -0.054 0.000 0.788 106 E HN 0.767 nan 8.360 nan 0.000 0.461 107 H N 0.573 119.740 119.070 0.161 0.000 2.562 107 H HA 0.169 4.696 4.556 -0.049 0.000 0.352 107 H C -0.037 175.439 175.328 0.247 0.000 1.125 107 H CA 0.264 56.415 56.048 0.172 0.000 1.379 107 H CB 1.115 31.013 29.762 0.228 0.000 1.464 107 H HN -0.008 nan 8.280 nan 0.000 0.563 108 T N -0.735 113.925 114.554 0.177 0.000 2.907 108 T HA 0.574 4.895 4.350 -0.049 0.000 0.292 108 T C -0.804 173.854 174.700 -0.070 0.000 1.043 108 T CA -1.021 61.080 62.100 0.001 0.000 1.003 108 T CB 1.292 70.119 68.868 -0.067 0.000 1.084 108 T HN 0.262 nan 8.240 nan 0.000 0.483 109 V N 2.527 122.350 119.914 -0.152 0.000 2.334 109 V HA 0.335 4.426 4.120 -0.049 0.000 0.281 109 V C -0.433 175.572 176.094 -0.149 0.000 1.016 109 V CA -0.589 61.597 62.300 -0.190 0.000 0.832 109 V CB 0.603 32.358 31.823 -0.114 0.000 0.999 109 V HN 1.117 nan 8.190 nan 0.000 0.439 110 D N 5.125 125.434 120.400 -0.151 0.000 2.689 110 D HA -0.176 4.435 4.640 -0.049 0.000 0.237 110 D C 1.011 177.259 176.300 -0.087 0.000 1.148 110 D CA 0.831 54.772 54.000 -0.097 0.000 0.656 110 D CB -0.456 40.304 40.800 -0.066 0.000 1.050 110 D HN 0.827 nan 8.370 nan 0.000 0.426 111 K N -2.752 117.590 120.400 -0.096 0.000 3.547 111 K HA -0.267 4.023 4.320 -0.049 0.000 0.309 111 K C 0.569 177.097 176.600 -0.119 0.000 1.324 111 K CA 1.423 57.657 56.287 -0.089 0.000 0.988 111 K CB -1.443 31.019 32.500 -0.063 0.000 1.261 111 K HN 0.616 nan 8.250 nan 0.000 0.444 112 K N 2.472 122.778 120.400 -0.158 0.000 2.339 112 K HA 0.150 4.441 4.320 -0.049 0.000 0.286 112 K C -0.393 176.030 176.600 -0.294 0.000 1.050 112 K CA -0.047 56.096 56.287 -0.239 0.000 0.956 112 K CB 0.567 32.889 32.500 -0.296 0.000 0.990 112 K HN -0.010 nan 8.250 nan 0.000 0.475 113 K N 3.355 123.577 120.400 -0.296 0.000 2.130 113 K HA 0.203 4.494 4.320 -0.049 0.000 0.268 113 K C -0.828 175.567 176.600 -0.342 0.000 0.983 113 K CA -0.648 55.477 56.287 -0.269 0.000 0.893 113 K CB 0.938 33.269 32.500 -0.282 0.000 1.066 113 K HN 0.398 nan 8.250 nan 0.000 0.450 114 Y N -0.252 119.947 120.300 -0.169 0.000 2.545 114 Y HA 0.215 4.735 4.550 -0.050 0.000 0.324 114 Y C 1.372 177.268 175.900 -0.008 0.000 1.220 114 Y CA -0.210 57.848 58.100 -0.071 0.000 1.290 114 Y CB 1.233 39.693 38.460 -0.000 0.000 1.355 114 Y HN 0.749 nan 8.280 nan 0.000 0.516 115 A N 0.791 123.750 122.820 0.231 0.000 1.969 115 A HA 0.347 4.637 4.320 -0.049 0.000 0.218 115 A C 0.760 178.504 177.584 0.267 0.000 1.169 115 A CA 1.689 53.835 52.037 0.181 0.000 0.635 115 A CB -0.542 18.546 19.000 0.147 0.000 0.810 115 A HN 0.736 nan 8.150 nan 0.000 0.445 116 A N -1.806 121.224 122.820 0.349 0.000 2.564 116 A HA 0.676 4.967 4.320 -0.049 0.000 0.291 116 A C -1.050 176.804 177.584 0.451 0.000 1.102 116 A CA -0.209 52.103 52.037 0.457 0.000 0.660 116 A CB 0.762 20.094 19.000 0.555 0.000 1.283 116 A HN 0.215 nan 8.150 nan 0.000 0.430 117 E N -0.017 120.454 120.200 0.452 0.000 2.291 117 E HA 0.478 4.799 4.350 -0.049 0.000 0.276 117 E C -2.017 174.650 176.600 0.111 0.000 0.896 117 E CA -0.617 55.939 56.400 0.260 0.000 0.774 117 E CB 1.668 31.481 29.700 0.188 0.000 1.227 117 E HN 0.774 nan 8.360 nan 0.000 0.413 118 L N 4.690 125.898 121.223 -0.025 0.000 2.292 118 L HA 0.428 4.738 4.340 -0.049 0.000 0.284 118 L C -1.442 175.311 176.870 -0.196 0.000 1.065 118 L CA 0.023 54.628 54.840 -0.391 0.000 0.806 118 L CB 0.860 42.643 42.059 -0.460 0.000 1.175 118 L HN 0.620 nan 8.230 nan 0.000 0.431 119 H N 5.466 124.354 119.070 -0.303 0.000 2.539 119 H HA 0.483 5.009 4.556 -0.050 0.000 0.332 119 H C -1.055 174.147 175.328 -0.209 0.000 1.031 119 H CA -0.846 55.082 56.048 -0.200 0.000 1.206 119 H CB 1.461 31.074 29.762 -0.247 0.000 1.446 119 H HN 0.514 nan 8.280 nan 0.000 0.496 120 L N 4.670 125.938 121.223 0.075 0.000 2.277 120 L HA 0.273 4.584 4.340 -0.049 0.000 0.284 120 L C -0.467 176.433 176.870 0.049 0.000 1.028 120 L CA -0.740 54.141 54.840 0.069 0.000 0.835 120 L CB 1.143 43.288 42.059 0.145 0.000 1.215 120 L HN 0.361 nan 8.230 nan 0.000 0.425 121 V N 2.607 122.518 119.914 -0.005 0.000 2.461 121 V HA 0.310 4.401 4.120 -0.049 0.000 0.275 121 V C -0.391 175.664 176.094 -0.065 0.000 1.047 121 V CA -0.523 61.819 62.300 0.069 0.000 0.955 121 V CB 0.701 32.643 31.823 0.199 0.000 0.988 121 V HN 0.609 nan 8.190 nan 0.000 0.471 122 H N 3.438 122.615 119.070 0.178 0.000 2.690 122 H HA 0.644 5.172 4.556 -0.046 0.000 0.368 122 H C -0.712 174.865 175.328 0.415 0.000 1.150 122 H CA -0.666 55.522 56.048 0.234 0.000 1.174 122 H CB 1.602 31.447 29.762 0.138 0.000 1.684 122 H HN 0.793 nan 8.280 nan 0.000 0.538 123 W N 1.197 122.730 121.300 0.388 0.000 2.761 123 W HA 0.435 5.066 4.660 -0.048 0.000 0.340 123 W C -0.730 175.802 176.519 0.022 0.000 1.072 123 W CA -0.937 56.567 57.345 0.264 0.000 1.215 123 W CB 0.950 30.576 29.460 0.276 0.000 1.420 123 W HN 0.448 nan 8.180 nan 0.000 0.519 124 N N 3.198 121.812 118.700 -0.143 0.000 2.427 124 N HA -0.001 4.710 4.740 -0.049 0.000 0.269 124 N C 0.670 175.973 175.510 -0.346 0.000 1.235 124 N CA 0.550 53.165 53.050 -0.726 0.000 0.934 124 N CB 0.763 38.890 38.487 -0.601 0.000 1.121 124 N HN 0.529 nan 8.380 nan 0.000 0.480 128 Y N 1.179 121.518 120.300 0.065 0.000 2.490 128 Y HA 0.304 4.825 4.550 -0.049 0.000 0.281 128 Y C 1.715 177.697 175.900 0.136 0.000 1.174 128 Y CA 0.939 59.093 58.100 0.089 0.000 1.295 128 Y CB 0.757 39.255 38.460 0.063 0.000 1.062 128 Y HN 0.489 nan 8.280 nan 0.000 0.522 129 G N 0.606 109.606 108.800 0.334 0.000 2.900 129 G HA2 -0.346 3.584 3.960 -0.049 0.000 0.223 129 G HA3 -0.346 3.584 3.960 -0.049 0.000 0.223 129 G C -0.110 174.976 174.900 0.310 0.000 1.293 129 G CA 0.552 45.823 45.100 0.284 0.000 0.792 129 G HN 0.508 nan 8.290 nan 0.000 0.527 130 D N -1.609 118.818 120.400 0.044 0.000 2.602 130 D HA 0.586 5.197 4.640 -0.049 0.000 0.236 130 D C 0.604 176.416 176.300 -0.813 0.000 1.209 130 D CA -0.332 53.380 54.000 -0.480 0.000 0.831 130 D CB 0.285 40.957 40.800 -0.213 0.000 1.478 130 D HN 0.314 nan 8.370 nan 0.000 0.438 131 F N 1.424 120.498 119.950 -1.459 0.000 2.115 131 F HA -0.042 4.458 4.527 -0.045 0.000 0.300 131 F C 2.121 177.665 175.800 -0.426 0.000 1.092 131 F CA 2.606 59.972 58.000 -1.056 0.000 1.245 131 F CB -0.408 38.044 39.000 -0.913 0.000 0.995 131 F HN 0.542 nan 8.300 nan 0.000 0.481 132 G N 0.282 108.915 108.800 -0.278 0.000 2.442 132 G HA2 -0.248 3.683 3.960 -0.049 0.000 0.219 132 G HA3 -0.248 3.683 3.960 -0.049 0.000 0.219 132 G C 1.739 176.483 174.900 -0.260 0.000 1.141 132 G CA 0.833 45.804 45.100 -0.216 0.000 0.763 132 G HN 0.225 nan 8.290 nan 0.000 0.554 133 K N 0.921 121.188 120.400 -0.221 0.000 2.103 133 K HA 0.176 4.467 4.320 -0.049 0.000 0.204 133 K C 2.880 179.301 176.600 -0.299 0.000 1.052 133 K CA 0.998 57.172 56.287 -0.189 0.000 0.945 133 K CB -0.892 31.570 32.500 -0.064 0.000 0.722 133 K HN 0.240 nan 8.250 nan 0.000 0.443 134 A N 1.780 124.452 122.820 -0.247 0.000 1.917 134 A HA -0.161 4.130 4.320 -0.049 0.000 0.219 134 A C 2.254 179.634 177.584 -0.340 0.000 1.182 134 A CA 2.281 54.194 52.037 -0.206 0.000 0.633 134 A CB -0.977 18.048 19.000 0.042 0.000 0.819 134 A HN 0.172 nan 8.150 nan 0.000 0.448 135 V N -2.860 116.782 119.914 -0.454 0.000 3.444 135 V HA -0.089 4.002 4.120 -0.049 0.000 0.271 135 V C 1.324 177.268 176.094 -0.250 0.000 1.188 135 V CA 1.779 63.859 62.300 -0.365 0.000 1.168 135 V CB -1.007 30.560 31.823 -0.427 0.000 0.810 135 V HN 0.630 nan 8.190 nan 0.000 0.500 136 Q N -0.170 119.467 119.800 -0.272 0.000 2.219 136 Q HA 0.290 4.600 4.340 -0.049 0.000 0.209 136 Q C -0.086 175.763 176.000 -0.252 0.000 0.854 136 Q CA -0.070 55.604 55.803 -0.215 0.000 0.960 136 Q CB 0.556 29.178 28.738 -0.194 0.000 1.116 136 Q HN 0.621 nan 8.270 nan 0.000 0.500 137 Q N 1.187 120.792 119.800 -0.325 0.000 2.342 137 Q HA 0.295 4.606 4.340 -0.049 0.000 0.267 137 Q C -2.417 173.493 176.000 -0.151 0.000 1.038 137 Q CA -2.188 53.407 55.803 -0.347 0.000 0.832 137 Q CB 1.785 30.012 28.738 -0.852 0.000 1.323 137 Q HN -0.045 nan 8.270 nan 0.000 0.448 138 P HA 0.084 nan 4.420 nan 0.000 0.220 138 P C -0.611 176.729 177.300 0.066 0.000 1.806 138 P CA 0.259 63.363 63.100 0.006 0.000 0.976 138 P CB -0.196 31.512 31.700 0.013 0.000 1.952 139 D N -0.702 119.755 120.400 0.095 0.000 4.437 139 D HA -0.083 4.527 4.640 -0.049 0.000 0.097 139 D C 0.933 177.407 176.300 0.290 0.000 0.398 139 D CA 0.021 54.133 54.000 0.187 0.000 0.575 139 D CB -1.849 39.075 40.800 0.207 0.000 1.641 139 D HN 0.214 nan 8.370 nan 0.000 0.033 140 G N 0.211 109.116 108.800 0.174 0.000 2.430 140 G HA2 0.307 4.238 3.960 -0.049 0.000 0.216 140 G HA3 0.307 4.238 3.960 -0.049 0.000 0.216 140 G C 0.744 175.804 174.900 0.267 0.000 1.146 140 G CA 0.571 45.781 45.100 0.184 0.000 0.793 140 G HN 0.333 nan 8.290 nan 0.000 0.537 141 L N -0.359 121.007 121.223 0.238 0.000 2.323 141 L HA 0.770 5.081 4.340 -0.049 0.000 0.265 141 L C -0.590 176.347 176.870 0.111 0.000 1.012 141 L CA -1.161 53.829 54.840 0.249 0.000 0.820 141 L CB 2.500 44.604 42.059 0.074 0.000 1.334 141 L HN 0.008 nan 8.230 nan 0.000 0.427 142 A N 1.789 124.613 122.820 0.007 0.000 2.385 142 A HA 0.744 5.035 4.320 -0.049 0.000 0.290 142 A C -1.222 176.216 177.584 -0.244 0.000 1.094 142 A CA -0.428 51.394 52.037 -0.359 0.000 0.729 142 A CB 1.554 20.064 19.000 -0.818 0.000 1.194 142 A HN 0.335 nan 8.150 nan 0.000 0.442 143 V N 3.142 122.759 119.914 -0.495 0.000 2.448 143 V HA 0.423 4.514 4.120 -0.049 0.000 0.295 143 V C -0.513 175.394 176.094 -0.311 0.000 1.025 143 V CA -0.530 61.500 62.300 -0.450 0.000 0.859 143 V CB 1.473 32.658 31.823 -1.064 0.000 0.988 143 V HN 0.814 nan 8.190 nan 0.000 0.431 144 L N 4.965 126.156 121.223 -0.053 0.000 2.260 144 L HA 0.771 5.082 4.340 -0.049 0.000 0.289 144 L C 0.613 177.547 176.870 0.106 0.000 1.057 144 L CA 0.489 55.324 54.840 -0.009 0.000 0.811 144 L CB 0.743 42.815 42.059 0.021 0.000 1.184 144 L HN 0.735 nan 8.230 nan 0.000 0.429 145 G N 6.300 115.198 108.800 0.164 0.000 2.343 145 G HA2 0.635 4.566 3.960 -0.049 0.000 0.319 145 G HA3 0.635 4.566 3.960 -0.049 0.000 0.319 145 G C -0.895 173.959 174.900 -0.077 0.000 1.126 145 G CA -0.446 44.783 45.100 0.215 0.000 0.889 145 G HN 0.579 nan 8.290 nan 0.000 0.457 146 I N 1.421 121.921 120.570 -0.117 0.000 2.498 146 I HA 0.338 4.479 4.170 -0.049 0.000 0.290 146 I C -0.827 175.185 176.117 -0.175 0.000 1.032 146 I CA -0.670 60.529 61.300 -0.168 0.000 1.073 146 I CB 2.131 40.099 38.000 -0.052 0.000 1.251 146 I HN 0.249 nan 8.210 nan 0.000 0.426 147 F N 5.738 125.658 119.950 -0.049 0.000 2.375 147 F HA 0.456 4.953 4.527 -0.049 0.000 0.333 147 F C -0.108 175.642 175.800 -0.084 0.000 1.104 147 F CA -0.497 57.404 58.000 -0.166 0.000 1.149 147 F CB 0.728 39.279 39.000 -0.748 0.000 1.190 147 F HN 0.130 nan 8.300 nan 0.000 0.533 148 L N 2.844 124.228 121.223 0.269 0.000 2.341 148 L HA 0.447 4.758 4.340 -0.049 0.000 0.278 148 L C -0.425 176.617 176.870 0.286 0.000 1.005 148 L CA -0.791 54.194 54.840 0.241 0.000 0.818 148 L CB 1.794 44.015 42.059 0.270 0.000 1.259 148 L HN 0.582 nan 8.230 nan 0.000 0.418 149 K N 2.047 122.591 120.400 0.240 0.000 2.259 149 K HA 0.735 5.026 4.320 -0.049 0.000 0.252 149 K C -1.126 175.550 176.600 0.126 0.000 0.936 149 K CA -0.858 55.581 56.287 0.253 0.000 0.810 149 K CB 2.001 34.683 32.500 0.303 0.000 1.143 149 K HN 0.185 nan 8.250 nan 0.000 0.427 150 V N 2.869 122.834 119.914 0.085 0.000 2.446 150 V HA 0.335 4.425 4.120 -0.049 0.000 0.276 150 V C 0.683 176.796 176.094 0.031 0.000 1.030 150 V CA 0.886 63.207 62.300 0.035 0.000 1.033 150 V CB 0.030 31.863 31.823 0.017 0.000 0.993 150 V HN 1.078 nan 8.190 nan 0.000 0.477 151 G N 3.897 112.710 108.800 0.021 0.000 3.206 151 G HA2 0.385 4.316 3.960 -0.049 0.000 0.146 151 G HA3 0.385 4.316 3.960 -0.049 0.000 0.146 151 G C -0.132 174.773 174.900 0.009 0.000 1.214 151 G CA 0.287 45.399 45.100 0.019 0.000 1.297 151 G HN 0.761 nan 8.290 nan 0.000 0.659 152 S N 0.231 115.939 115.700 0.014 0.000 2.632 152 S HA 0.688 5.129 4.470 -0.049 0.000 0.267 152 S C 0.504 175.109 174.600 0.008 0.000 1.276 152 S CA 0.340 58.545 58.200 0.009 0.000 0.998 152 S CB 1.366 64.574 63.200 0.013 0.000 0.953 152 S HN 1.671 nan 8.310 nan 0.000 0.547 153 A N 0.840 123.662 122.820 0.004 0.000 2.445 153 A HA 0.467 4.758 4.320 -0.049 0.000 0.242 153 A C 0.225 177.823 177.584 0.023 0.000 1.075 153 A CA -0.364 51.675 52.037 0.004 0.000 0.777 153 A CB -0.113 18.888 19.000 0.001 0.000 1.013 153 A HN 0.746 nan 8.150 nan 0.000 0.493 154 K N 2.899 123.319 120.400 0.034 0.000 2.299 154 K HA 0.452 4.743 4.320 -0.049 0.000 0.268 154 K C -2.312 174.336 176.600 0.080 0.000 1.075 154 K CA -2.196 54.130 56.287 0.063 0.000 0.936 154 K CB 1.070 33.624 32.500 0.089 0.000 1.228 154 K HN 0.283 nan 8.250 nan 0.000 0.454 155 P HA -0.123 nan 4.420 nan 0.000 0.216 155 P C 0.910 178.284 177.300 0.123 0.000 1.150 155 P CA 1.195 64.342 63.100 0.079 0.000 0.843 155 P CB 0.275 32.008 31.700 0.056 0.000 0.787 156 G N -0.723 108.157 108.800 0.134 0.000 2.509 156 G HA2 -0.198 3.733 3.960 -0.049 0.000 0.218 156 G HA3 -0.198 3.733 3.960 -0.049 0.000 0.218 156 G C 1.315 176.440 174.900 0.374 0.000 1.124 156 G CA 0.227 45.441 45.100 0.190 0.000 0.776 156 G HN 0.236 nan 8.290 nan 0.000 0.547 157 L N -0.329 121.078 121.223 0.307 0.000 2.446 157 L HA 0.283 4.593 4.340 -0.049 0.000 0.219 157 L C 2.551 179.582 176.870 0.269 0.000 1.116 157 L CA 0.974 56.021 54.840 0.345 0.000 0.844 157 L CB -0.000 42.202 42.059 0.238 0.000 0.970 157 L HN 0.154 nan 8.230 nan 0.000 0.457 158 Q N 0.268 120.193 119.800 0.207 0.000 2.096 158 Q HA -0.247 4.064 4.340 -0.049 0.000 0.204 158 Q C 2.166 178.277 176.000 0.184 0.000 0.982 158 Q CA 1.895 57.786 55.803 0.147 0.000 0.850 158 Q CB -0.098 28.703 28.738 0.104 0.000 0.901 158 Q HN 0.410 nan 8.270 nan 0.000 0.422 159 K N -1.054 119.523 120.400 0.295 0.000 2.103 159 K HA -0.131 4.160 4.320 -0.049 0.000 0.207 159 K C 1.897 178.711 176.600 0.356 0.000 1.048 159 K CA 1.394 57.892 56.287 0.351 0.000 0.930 159 K CB -0.065 32.728 32.500 0.489 0.000 0.716 159 K HN 0.094 nan 8.250 nan 0.000 0.444 160 V N 0.418 120.499 119.914 0.278 0.000 2.323 160 V HA -0.195 3.896 4.120 -0.049 0.000 0.244 160 V C 2.172 178.179 176.094 -0.146 0.000 1.041 160 V CA 1.338 63.621 62.300 -0.028 0.000 1.025 160 V CB -0.173 31.696 31.823 0.076 0.000 0.656 160 V HN 0.073 nan 8.190 nan 0.000 0.451 161 V N 0.298 120.201 119.914 -0.019 0.000 2.392 161 V HA -0.258 3.832 4.120 -0.049 0.000 0.249 161 V C 2.208 178.245 176.094 -0.095 0.000 1.059 161 V CA 2.138 64.397 62.300 -0.068 0.000 1.051 161 V CB -0.681 31.127 31.823 -0.026 0.000 0.658 161 V HN 0.559 nan 8.190 nan 0.000 0.455 162 D N -0.659 119.722 120.400 -0.031 0.000 2.264 162 D HA -0.091 4.520 4.640 -0.049 0.000 0.208 162 D C 1.902 178.170 176.300 -0.053 0.000 0.966 162 D CA 0.950 54.938 54.000 -0.021 0.000 0.864 162 D CB 0.116 40.938 40.800 0.038 0.000 0.933 162 D HN 0.364 nan 8.370 nan 0.000 0.499 163 V N 0.508 120.361 119.914 -0.101 0.000 3.506 163 V HA 0.018 4.109 4.120 -0.049 0.000 0.263 163 V C 2.074 178.018 176.094 -0.249 0.000 1.203 163 V CA 0.277 62.489 62.300 -0.147 0.000 1.133 163 V CB -0.119 31.594 31.823 -0.184 0.000 0.802 163 V HN 0.138 nan 8.190 nan 0.000 0.459 164 L N -0.223 120.810 121.223 -0.317 0.000 2.129 164 L HA -0.198 4.113 4.340 -0.049 0.000 0.212 164 L C 2.222 178.950 176.870 -0.236 0.000 1.087 164 L CA 1.757 56.373 54.840 -0.374 0.000 0.757 164 L CB -0.720 41.079 42.059 -0.434 0.000 0.896 164 L HN 0.351 nan 8.230 nan 0.000 0.434 165 D N -0.320 119.984 120.400 -0.161 0.000 2.178 165 D HA -0.124 4.487 4.640 -0.049 0.000 0.201 165 D C 2.268 178.508 176.300 -0.099 0.000 0.980 165 D CA 1.272 55.207 54.000 -0.109 0.000 0.842 165 D CB 0.057 40.811 40.800 -0.077 0.000 0.948 165 D HN 0.245 nan 8.370 nan 0.000 0.472 166 S N 0.196 115.830 115.700 -0.110 0.000 2.522 166 S HA -0.007 4.434 4.470 -0.049 0.000 0.227 166 S C 1.633 176.173 174.600 -0.100 0.000 0.986 166 S CA 0.189 58.334 58.200 -0.091 0.000 0.929 166 S CB 0.041 63.192 63.200 -0.083 0.000 0.769 166 S HN 0.464 nan 8.310 nan 0.000 0.529 167 I N -1.965 118.524 120.570 -0.134 0.000 3.083 167 I HA 0.484 4.625 4.170 -0.049 0.000 0.336 167 I C 0.883 176.936 176.117 -0.107 0.000 1.497 167 I CA -0.506 60.721 61.300 -0.122 0.000 0.936 167 I CB 0.432 38.337 38.000 -0.159 0.000 1.671 167 I HN -0.158 nan 8.210 nan 0.000 0.535 168 K N 1.663 122.010 120.400 -0.090 0.000 2.103 168 K HA -0.062 4.228 4.320 -0.049 0.000 0.207 168 K C 0.893 177.468 176.600 -0.042 0.000 1.048 168 K CA 1.965 58.210 56.287 -0.070 0.000 0.930 168 K CB 0.075 32.542 32.500 -0.056 0.000 0.716 168 K HN 0.744 nan 8.250 nan 0.000 0.444 169 T N -2.077 112.456 114.554 -0.035 0.000 2.950 169 T HA 0.252 4.573 4.350 -0.049 0.000 0.288 169 T C -0.612 174.076 174.700 -0.020 0.000 1.035 169 T CA -1.131 60.957 62.100 -0.020 0.000 1.028 169 T CB 1.675 70.533 68.868 -0.017 0.000 1.109 169 T HN 0.044 nan 8.240 nan 0.000 0.514 170 K N 0.040 120.431 120.400 -0.015 0.000 2.511 170 K HA 0.307 4.598 4.320 -0.049 0.000 0.280 170 K C 1.423 178.001 176.600 -0.036 0.000 1.008 170 K CA 1.323 57.592 56.287 -0.030 0.000 1.050 170 K CB -0.623 31.847 32.500 -0.049 0.000 0.889 170 K HN 1.111 nan 8.250 nan 0.000 0.484 171 G N 3.233 112.012 108.800 -0.036 0.000 2.268 171 G HA2 -0.255 3.676 3.960 -0.049 0.000 0.240 171 G HA3 -0.255 3.676 3.960 -0.049 0.000 0.240 171 G C -0.210 174.671 174.900 -0.033 0.000 1.010 171 G CA 0.004 45.083 45.100 -0.035 0.000 0.618 171 G HN 0.598 nan 8.290 nan 0.000 0.516 172 K N 1.463 121.841 120.400 -0.035 0.000 2.326 172 K HA 0.512 4.803 4.320 -0.049 0.000 0.275 172 K C 0.360 176.931 176.600 -0.049 0.000 1.018 172 K CA 0.743 57.005 56.287 -0.041 0.000 0.962 172 K CB 1.180 33.652 32.500 -0.047 0.000 0.953 172 K HN 0.625 nan 8.250 nan 0.000 0.475 173 S N -0.066 115.604 115.700 -0.050 0.000 2.588 173 S HA 0.819 5.260 4.470 -0.049 0.000 0.275 173 S C -1.320 173.247 174.600 -0.056 0.000 1.130 173 S CA -1.057 57.108 58.200 -0.058 0.000 0.855 173 S CB 2.179 65.352 63.200 -0.045 0.000 1.116 173 S HN 0.654 nan 8.310 nan 0.000 0.472 174 A N 0.991 123.774 122.820 -0.060 0.000 2.520 174 A HA 0.681 4.971 4.320 -0.049 0.000 0.298 174 A C -1.250 176.341 177.584 0.011 0.000 1.051 174 A CA -0.822 51.196 52.037 -0.032 0.000 0.690 174 A CB 0.937 19.907 19.000 -0.050 0.000 1.281 174 A HN 0.803 nan 8.150 nan 0.000 0.402 175 D N 0.485 120.905 120.400 0.034 0.000 2.488 175 D HA 0.273 4.884 4.640 -0.049 0.000 0.238 175 D C -1.145 175.251 176.300 0.160 0.000 1.138 175 D CA 1.407 55.440 54.000 0.056 0.000 0.873 175 D CB 0.611 41.428 40.800 0.029 0.000 1.183 175 D HN 0.338 nan 8.370 nan 0.000 0.458 176 F N 1.795 121.694 119.950 -0.085 0.000 2.946 176 F HA 0.074 4.578 4.527 -0.037 0.000 0.375 176 F C -0.168 175.588 175.800 -0.074 0.000 1.320 176 F CA -0.552 57.396 58.000 -0.088 0.000 1.181 176 F CB 0.415 39.322 39.000 -0.155 0.000 2.051 176 F HN 0.095 nan 8.300 nan 0.000 0.622 177 T N -1.305 113.140 114.554 -0.181 0.000 2.912 177 T HA 0.365 4.686 4.350 -0.049 0.000 0.280 177 T C 0.427 175.009 174.700 -0.196 0.000 0.989 177 T CA -0.284 61.723 62.100 -0.156 0.000 0.995 177 T CB 1.240 70.064 68.868 -0.075 0.000 1.077 177 T HN 0.465 nan 8.240 nan 0.000 0.531 178 N N -1.228 117.410 118.700 -0.102 0.000 2.725 178 N HA -0.186 4.525 4.740 -0.049 0.000 0.249 178 N C -0.992 174.472 175.510 -0.076 0.000 1.103 178 N CA 0.464 53.472 53.050 -0.069 0.000 0.707 178 N CB -1.715 36.733 38.487 -0.065 0.000 1.043 178 N HN 0.627 nan 8.380 nan 0.000 0.553 179 F N 1.453 121.270 119.950 -0.221 0.000 2.404 179 F HA 0.374 4.877 4.527 -0.040 0.000 0.345 179 F C 0.237 176.099 175.800 0.104 0.000 1.110 179 F CA -1.157 56.757 58.000 -0.143 0.000 1.130 179 F CB 0.876 39.748 39.000 -0.213 0.000 1.129 179 F HN -0.039 nan 8.300 nan 0.000 0.500 180 D N 8.357 128.293 120.400 -0.773 0.000 2.412 180 D HA 0.293 4.904 4.640 -0.049 0.000 0.224 180 D C -1.758 174.174 176.300 -0.613 0.000 1.093 180 D CA -2.559 51.172 54.000 -0.449 0.000 0.850 180 D CB 1.523 42.156 40.800 -0.280 0.000 1.046 180 D HN 0.286 nan 8.370 nan 0.000 0.507 181 P HA -0.095 nan 4.420 nan 0.000 0.225 181 P C 1.096 178.437 177.300 0.068 0.000 1.148 181 P CA 0.416 63.552 63.100 0.060 0.000 0.779 181 P CB 0.448 32.115 31.700 -0.054 0.000 0.780 182 R N -0.116 120.431 120.500 0.078 0.000 2.152 182 R HA -0.031 4.280 4.340 -0.049 0.000 0.232 182 R C 2.453 178.770 176.300 0.028 0.000 1.117 182 R CA 1.312 57.471 56.100 0.098 0.000 0.981 182 R CB -1.000 29.338 30.300 0.064 0.000 0.870 182 R HN 0.242 nan 8.270 nan 0.000 0.451 183 G N 0.200 108.983 108.800 -0.028 0.000 2.776 183 G HA2 -0.101 3.829 3.960 -0.049 0.000 0.209 183 G HA3 -0.101 3.829 3.960 -0.049 0.000 0.209 183 G C 1.117 176.062 174.900 0.075 0.000 1.145 183 G CA 0.153 45.255 45.100 0.004 0.000 0.791 183 G HN 0.186 nan 8.290 nan 0.000 0.530 184 L N -0.145 121.129 121.223 0.084 0.000 2.693 184 L HA 0.382 4.693 4.340 -0.049 0.000 0.235 184 L C 0.523 177.427 176.870 0.055 0.000 1.127 184 L CA -0.235 54.664 54.840 0.098 0.000 0.914 184 L CB 0.137 42.229 42.059 0.054 0.000 1.193 184 L HN 0.048 nan 8.230 nan 0.000 0.502 185 L N 2.039 123.287 121.223 0.042 0.000 2.371 185 L HA 0.298 4.609 4.340 -0.049 0.000 0.272 185 L C -1.744 175.131 176.870 0.009 0.000 1.124 185 L CA -1.706 53.144 54.840 0.016 0.000 0.816 185 L CB 0.452 42.510 42.059 -0.003 0.000 1.129 185 L HN -0.141 nan 8.230 nan 0.000 0.448 186 P HA 0.104 nan 4.420 nan 0.000 0.286 186 P C 0.097 177.385 177.300 -0.021 0.000 1.293 186 P CA -0.390 62.706 63.100 -0.006 0.000 0.770 186 P CB 1.006 32.697 31.700 -0.015 0.000 1.206 187 E N -0.823 119.361 120.200 -0.026 0.000 2.072 187 E HA -0.052 4.269 4.350 -0.049 0.000 0.190 187 E C 0.818 177.388 176.600 -0.049 0.000 0.982 187 E CA 0.941 57.321 56.400 -0.033 0.000 0.803 187 E CB -0.055 29.627 29.700 -0.031 0.000 0.755 187 E HN 0.321 nan 8.360 nan 0.000 0.453 188 S N -0.224 115.436 115.700 -0.067 0.000 2.565 188 S HA 0.273 4.713 4.470 -0.049 0.000 0.290 188 S C 0.311 174.861 174.600 -0.084 0.000 1.150 188 S CA -0.634 57.514 58.200 -0.088 0.000 1.058 188 S CB 0.824 63.944 63.200 -0.133 0.000 1.032 188 S HN 0.151 nan 8.310 nan 0.000 0.510 189 L N 2.786 123.970 121.223 -0.064 0.000 2.791 189 L HA 0.310 4.621 4.340 -0.049 0.000 0.239 189 L C -0.153 176.745 176.870 0.046 0.000 1.203 189 L CA -0.273 54.553 54.840 -0.023 0.000 1.002 189 L CB -0.178 41.869 42.059 -0.020 0.000 1.295 189 L HN 0.561 nan 8.230 nan 0.000 0.504 190 D N 1.077 121.423 120.400 -0.090 0.000 2.423 190 D HA 0.250 4.861 4.640 -0.049 0.000 0.238 190 D C -0.409 175.819 176.300 -0.120 0.000 1.142 190 D CA 0.707 54.597 54.000 -0.183 0.000 0.884 190 D CB 0.783 41.253 40.800 -0.550 0.000 1.199 190 D HN 0.127 nan 8.370 nan 0.000 0.438 191 Y N -1.926 118.310 120.300 -0.107 0.000 2.725 191 Y HA 0.591 5.112 4.550 -0.048 0.000 0.333 191 Y C -1.604 174.293 175.900 -0.005 0.000 1.242 191 Y CA -1.448 56.590 58.100 -0.103 0.000 1.059 191 Y CB 1.027 39.477 38.460 -0.016 0.000 1.306 191 Y HN 0.232 nan 8.280 nan 0.000 0.454 192 W N 0.766 122.335 121.300 0.448 0.000 2.689 192 W HA 0.648 5.278 4.660 -0.050 0.000 0.340 192 W C -0.778 175.992 176.519 0.418 0.000 1.060 192 W CA -0.751 56.791 57.345 0.328 0.000 1.218 192 W CB 2.319 31.939 29.460 0.267 0.000 1.410 192 W HN 0.724 nan 8.180 nan 0.000 0.528 193 T N 2.547 117.455 114.554 0.589 0.000 2.916 193 T HA 0.670 4.991 4.350 -0.049 0.000 0.305 193 T C -1.745 173.208 174.700 0.422 0.000 1.119 193 T CA -0.221 62.141 62.100 0.436 0.000 1.008 193 T CB 1.375 70.452 68.868 0.348 0.000 1.129 193 T HN 0.327 nan 8.240 nan 0.000 0.480 194 Y N 1.867 122.299 120.300 0.219 0.000 2.641 194 Y HA 0.750 5.271 4.550 -0.049 0.000 0.333 194 Y C -3.280 172.746 175.900 0.209 0.000 1.174 194 Y CA -2.471 55.736 58.100 0.179 0.000 1.057 194 Y CB 0.687 39.238 38.460 0.151 0.000 1.322 194 Y HN 0.404 nan 8.280 nan 0.000 0.457 195 P HA 0.491 nan 4.420 nan 0.000 0.286 195 P C -0.446 176.921 177.300 0.111 0.000 1.269 195 P CA 0.459 63.589 63.100 0.050 0.000 0.787 195 P CB 1.923 33.689 31.700 0.109 0.000 0.920 196 G N 1.733 110.589 108.800 0.093 0.000 3.003 196 G HA2 0.658 4.589 3.960 -0.049 0.000 0.243 196 G HA3 0.658 4.589 3.960 -0.049 0.000 0.243 196 G C -0.922 174.145 174.900 0.279 0.000 1.176 196 G CA -0.307 44.972 45.100 0.298 0.000 0.812 196 G HN 0.666 nan 8.290 nan 0.000 0.584 197 S N -1.585 114.365 115.700 0.417 0.000 2.776 197 S HA 0.702 5.143 4.470 -0.049 0.000 0.292 197 S C -0.695 174.135 174.600 0.382 0.000 1.187 197 S CA -0.787 57.580 58.200 0.277 0.000 0.834 197 S CB 0.835 64.144 63.200 0.181 0.000 1.199 197 S HN 0.641 nan 8.310 nan 0.000 0.514 198 L N 1.547 122.884 121.223 0.191 0.000 2.461 198 L HA 0.293 4.604 4.340 -0.049 0.000 0.272 198 L C 1.720 178.716 176.870 0.209 0.000 1.197 198 L CA -0.015 54.940 54.840 0.191 0.000 0.836 198 L CB 0.595 42.669 42.059 0.025 0.000 1.105 198 L HN 1.080 nan 8.230 nan 0.000 0.477 199 T N -3.472 111.255 114.554 0.288 0.000 3.107 199 T HA 0.050 4.371 4.350 -0.049 0.000 0.249 199 T C 0.574 175.365 174.700 0.152 0.000 1.096 199 T CA 0.181 62.426 62.100 0.241 0.000 1.012 199 T CB -0.358 68.664 68.868 0.257 0.000 0.977 199 T HN 0.747 nan 8.240 nan 0.000 0.527 200 T N -1.289 113.187 114.554 -0.130 0.000 2.916 200 T HA 0.636 4.957 4.350 -0.049 0.000 0.292 200 T C -3.383 170.668 174.700 -1.082 0.000 1.055 200 T CA -2.467 59.169 62.100 -0.774 0.000 1.009 200 T CB 1.933 70.424 68.868 -0.629 0.000 1.118 200 T HN -0.245 nan 8.240 nan 0.000 0.497 201 P HA 0.135 nan 4.420 nan 0.000 0.267 201 P C -1.672 174.915 177.300 -1.189 0.000 1.201 201 P CA -1.071 60.902 63.100 -1.879 0.000 0.775 201 P CB 0.105 30.055 31.700 -2.917 0.000 0.854 202 P HA 0.027 nan 4.420 nan 0.000 0.252 202 P C 0.155 177.171 177.300 -0.475 0.000 1.265 202 P CA 0.378 63.008 63.100 -0.782 0.000 0.775 202 P CB -0.214 31.338 31.700 -0.246 0.000 1.128 203 L N -2.809 118.143 121.223 -0.452 0.000 3.839 203 L HA -0.210 4.100 4.340 -0.049 0.000 0.416 203 L C 0.478 177.307 176.870 -0.069 0.000 1.195 203 L CA 0.058 54.777 54.840 -0.201 0.000 0.946 203 L CB -2.284 39.691 42.059 -0.140 0.000 1.891 203 L HN 0.099 nan 8.230 nan 0.000 0.963 204 L N 0.827 122.004 121.223 -0.078 0.000 2.525 204 L HA -0.035 4.276 4.340 -0.049 0.000 0.278 204 L C 1.308 178.180 176.870 0.002 0.000 1.218 204 L CA 0.539 55.358 54.840 -0.036 0.000 0.878 204 L CB 0.162 42.184 42.059 -0.061 0.000 1.127 204 L HN 0.192 nan 8.230 nan 0.000 0.492 205 E N 2.576 122.784 120.200 0.014 0.000 2.232 205 E HA 0.131 4.452 4.350 -0.049 0.000 0.296 205 E C -0.636 175.978 176.600 0.023 0.000 1.372 205 E CA -0.135 56.288 56.400 0.040 0.000 1.527 205 E CB 0.248 29.980 29.700 0.053 0.000 1.424 205 E HN 0.438 nan 8.360 nan 0.000 0.485 206 C N 1.872 121.175 119.300 0.005 0.000 3.319 206 C HA 0.230 4.660 4.460 -0.049 0.000 0.200 206 C C -0.655 174.320 174.990 -0.025 0.000 1.332 206 C CA -0.404 58.612 59.018 -0.005 0.000 1.170 206 C CB -0.314 27.422 27.740 -0.007 0.000 1.855 206 C HN 0.215 nan 8.230 nan 0.000 0.593 207 V N 1.875 121.751 119.914 -0.064 0.000 2.540 207 V HA 0.526 4.617 4.120 -0.049 0.000 0.302 207 V C 0.352 176.300 176.094 -0.242 0.000 1.035 207 V CA -0.136 62.028 62.300 -0.228 0.000 0.873 207 V CB 2.200 33.750 31.823 -0.456 0.000 0.992 207 V HN 0.527 nan 8.190 nan 0.000 0.428 208 T N 4.454 118.837 114.554 -0.284 0.000 2.738 208 T HA 0.318 4.639 4.350 -0.049 0.000 0.298 208 T C -0.563 173.914 174.700 -0.372 0.000 0.962 208 T CA -0.044 61.910 62.100 -0.243 0.000 0.972 208 T CB 0.114 68.853 68.868 -0.216 0.000 0.928 208 T HN 0.551 nan 8.240 nan 0.000 0.474 209 W N 3.807 124.872 121.300 -0.391 0.000 2.272 209 W HA 0.541 5.169 4.660 -0.053 0.000 0.318 209 W C 0.028 176.410 176.519 -0.228 0.000 1.255 209 W CA -0.709 56.420 57.345 -0.361 0.000 1.200 209 W CB 0.527 29.635 29.460 -0.587 0.000 1.170 209 W HN 0.453 nan 8.180 nan 0.000 0.549 210 I N 4.805 125.413 120.570 0.064 0.000 2.466 210 I HA 0.192 4.333 4.170 -0.049 0.000 0.279 210 I C -0.804 175.377 176.117 0.107 0.000 1.033 210 I CA -0.864 60.435 61.300 -0.002 0.000 1.123 210 I CB 0.797 38.616 38.000 -0.302 0.000 1.237 210 I HN -0.086 nan 8.210 nan 0.000 0.460 211 V N 6.871 126.925 119.914 0.232 0.000 2.370 211 V HA 0.373 4.464 4.120 -0.049 0.000 0.279 211 V C 0.410 176.649 176.094 0.242 0.000 1.029 211 V CA -0.617 61.784 62.300 0.169 0.000 0.870 211 V CB 1.515 33.435 31.823 0.163 0.000 0.984 211 V HN 0.491 nan 8.190 nan 0.000 0.451 212 L N 4.341 125.607 121.223 0.072 0.000 2.426 212 L HA 0.277 4.588 4.340 -0.049 0.000 0.271 212 L C 1.720 178.614 176.870 0.041 0.000 1.169 212 L CA -0.063 54.796 54.840 0.032 0.000 0.836 212 L CB 0.407 42.452 42.059 -0.024 0.000 1.112 212 L HN 0.709 nan 8.230 nan 0.000 0.465 213 K N 2.322 122.577 120.400 -0.241 0.000 2.031 213 K HA -0.090 4.201 4.320 -0.049 0.000 0.205 213 K C 0.675 177.224 176.600 -0.086 0.000 1.049 213 K CA 0.945 56.972 56.287 -0.433 0.000 0.939 213 K CB 0.210 32.092 32.500 -1.029 0.000 0.717 213 K HN 0.676 nan 8.250 nan 0.000 0.438 214 E N 2.656 122.781 120.200 -0.125 0.000 2.223 214 E HA 0.149 4.470 4.350 -0.049 0.000 0.282 214 E C -2.330 174.278 176.600 0.014 0.000 1.046 214 E CA -2.400 53.969 56.400 -0.051 0.000 0.857 214 E CB 1.007 30.654 29.700 -0.089 0.000 1.055 214 E HN 0.157 nan 8.360 nan 0.000 0.409 215 P HA 0.171 nan 4.420 nan 0.000 0.276 215 P C -0.203 177.126 177.300 0.047 0.000 1.252 215 P CA -0.311 62.803 63.100 0.024 0.000 0.802 215 P CB 0.842 32.494 31.700 -0.081 0.000 1.035 216 I N -2.555 118.057 120.570 0.069 0.000 2.577 216 I HA 0.526 4.667 4.170 -0.049 0.000 0.305 216 I C -0.149 176.024 176.117 0.093 0.000 0.986 216 I CA -0.774 60.571 61.300 0.076 0.000 1.189 216 I CB 1.609 39.663 38.000 0.090 0.000 1.355 216 I HN 0.059 nan 8.210 nan 0.000 0.476 217 S N 3.198 118.944 115.700 0.076 0.000 2.525 217 S HA 0.702 5.143 4.470 -0.049 0.000 0.290 217 S C -0.311 174.321 174.600 0.053 0.000 1.152 217 S CA -0.642 57.599 58.200 0.068 0.000 1.072 217 S CB 1.737 64.968 63.200 0.051 0.000 1.027 217 S HN 0.660 nan 8.310 nan 0.000 0.500 218 V N 0.501 120.433 119.914 0.030 0.000 2.925 218 V HA 0.843 4.934 4.120 -0.049 0.000 0.311 218 V C -0.016 176.053 176.094 -0.041 0.000 1.104 218 V CA -1.118 61.171 62.300 -0.018 0.000 0.954 218 V CB 1.554 33.334 31.823 -0.072 0.000 1.022 218 V HN 0.863 nan 8.190 nan 0.000 0.427 219 S N 1.986 117.651 115.700 -0.059 0.000 2.614 219 S HA 0.270 4.711 4.470 -0.049 0.000 0.265 219 S C 1.433 175.981 174.600 -0.088 0.000 1.303 219 S CA 0.151 58.318 58.200 -0.056 0.000 1.000 219 S CB 1.135 64.307 63.200 -0.047 0.000 0.935 219 S HN 1.976 nan 8.310 nan 0.000 0.551 220 S N 0.571 116.233 115.700 -0.063 0.000 2.399 220 S HA -0.154 4.287 4.470 -0.049 0.000 0.231 220 S C 1.314 175.857 174.600 -0.096 0.000 1.022 220 S CA 1.145 59.303 58.200 -0.069 0.000 0.983 220 S CB -0.763 62.415 63.200 -0.037 0.000 0.803 220 S HN 0.777 nan 8.310 nan 0.000 0.480 221 E N 1.719 121.867 120.200 -0.086 0.000 2.106 221 E HA -0.076 4.245 4.350 -0.049 0.000 0.192 221 E C 2.392 178.906 176.600 -0.144 0.000 0.984 221 E CA 1.370 57.716 56.400 -0.090 0.000 0.806 221 E CB -0.346 29.316 29.700 -0.063 0.000 0.750 221 E HN 0.692 nan 8.360 nan 0.000 0.458 222 Q N -0.048 119.643 119.800 -0.181 0.000 2.046 222 Q HA -0.121 4.190 4.340 -0.049 0.000 0.200 222 Q C 2.416 178.092 176.000 -0.540 0.000 0.975 222 Q CA 1.847 57.479 55.803 -0.285 0.000 0.836 222 Q CB -0.170 28.419 28.738 -0.248 0.000 0.896 222 Q HN 0.401 nan 8.270 nan 0.000 0.428 223 V N -1.569 118.028 119.914 -0.529 0.000 2.515 223 V HA -0.181 3.910 4.120 -0.049 0.000 0.250 223 V C 2.071 177.929 176.094 -0.394 0.000 1.058 223 V CA 1.224 63.114 62.300 -0.683 0.000 1.064 223 V CB -0.774 30.833 31.823 -0.361 0.000 0.675 223 V HN 0.250 nan 8.190 nan 0.000 0.461 224 L N -0.366 120.725 121.223 -0.221 0.000 2.079 224 L HA -0.179 4.132 4.340 -0.049 0.000 0.210 224 L C 2.790 179.601 176.870 -0.099 0.000 1.081 224 L CA 1.979 56.754 54.840 -0.108 0.000 0.752 224 L CB -0.412 41.604 42.059 -0.073 0.000 0.896 224 L HN 0.287 nan 8.230 nan 0.000 0.433 225 K N -0.908 119.407 120.400 -0.141 0.000 2.147 225 K HA -0.138 4.153 4.320 -0.049 0.000 0.205 225 K C 1.783 178.352 176.600 -0.051 0.000 1.049 225 K CA 1.186 57.416 56.287 -0.095 0.000 0.936 225 K CB -0.221 32.217 32.500 -0.104 0.000 0.722 225 K HN 0.038 nan 8.250 nan 0.000 0.446 226 F N 1.089 120.783 119.950 -0.428 0.000 2.102 226 F HA -0.114 4.392 4.527 -0.036 0.000 0.298 226 F C 1.731 177.293 175.800 -0.397 0.000 1.105 226 F CA 1.221 58.780 58.000 -0.735 0.000 1.239 226 F CB -0.609 37.518 39.000 -1.455 0.000 0.991 226 F HN -0.021 nan 8.300 nan 0.000 0.474 227 R N 0.256 120.779 120.500 0.039 0.000 2.341 227 R HA -0.109 4.202 4.340 -0.049 0.000 0.213 227 R C 1.465 177.846 176.300 0.135 0.000 1.082 227 R CA 0.674 56.917 56.100 0.238 0.000 1.017 227 R CB -0.273 30.142 30.300 0.192 0.000 0.860 227 R HN 0.309 nan 8.270 nan 0.000 0.473 228 K N 0.213 120.645 120.400 0.052 0.000 2.374 228 K HA 0.160 4.451 4.320 -0.049 0.000 0.196 228 K C 0.360 176.960 176.600 -0.001 0.000 1.023 228 K CA -0.027 56.270 56.287 0.016 0.000 1.103 228 K CB 0.411 32.901 32.500 -0.016 0.000 0.848 228 K HN 0.072 nan 8.250 nan 0.000 0.528 229 L N 1.090 122.324 121.223 0.018 0.000 2.475 229 L HA 0.091 4.402 4.340 -0.049 0.000 0.253 229 L C -0.002 176.847 176.870 -0.034 0.000 1.198 229 L CA -0.148 54.690 54.840 -0.003 0.000 0.814 229 L CB 0.432 42.528 42.059 0.062 0.000 1.134 229 L HN 0.115 nan 8.230 nan 0.000 0.478 230 N N -0.748 117.925 118.700 -0.045 0.000 2.269 230 N HA 0.283 4.994 4.740 -0.049 0.000 0.304 230 N C -0.134 175.359 175.510 -0.029 0.000 1.072 230 N CA -0.701 52.319 53.050 -0.049 0.000 0.802 230 N CB 1.791 40.280 38.487 0.002 0.000 1.348 230 N HN 0.333 nan 8.380 nan 0.000 0.484 231 F N 0.630 120.592 119.950 0.020 0.000 2.187 231 F HA -0.031 4.444 4.527 -0.087 0.000 0.295 231 F C 1.592 177.349 175.800 -0.071 0.000 1.091 231 F CA 0.359 58.339 58.000 -0.034 0.000 1.308 231 F CB -0.261 38.727 39.000 -0.021 0.000 1.030 231 F HN 0.508 nan 8.300 nan 0.000 0.487 232 N N 0.963 119.764 118.700 0.168 0.000 2.453 232 N HA 0.125 4.836 4.740 -0.049 0.000 0.253 232 N C 0.423 175.947 175.510 0.023 0.000 1.252 232 N CA 0.426 53.516 53.050 0.067 0.000 0.917 232 N CB 0.849 39.373 38.487 0.062 0.000 1.117 232 N HN 0.128 nan 8.380 nan 0.000 0.442 233 G N -0.134 108.665 108.800 -0.002 0.000 2.580 233 G HA2 0.123 4.054 3.960 -0.049 0.000 0.278 233 G HA3 0.123 4.054 3.960 -0.049 0.000 0.278 233 G C -0.347 174.548 174.900 -0.008 0.000 1.212 233 G CA -0.570 44.522 45.100 -0.014 0.000 0.939 233 G HN 0.787 nan 8.290 nan 0.000 0.513 234 E N -0.944 119.248 120.200 -0.013 0.000 2.415 234 E HA 0.346 4.666 4.350 -0.049 0.000 0.262 234 E C 1.454 178.049 176.600 -0.009 0.000 1.038 234 E CA 1.112 57.505 56.400 -0.011 0.000 0.921 234 E CB 0.158 29.849 29.700 -0.015 0.000 0.950 234 E HN 1.012 nan 8.360 nan 0.000 0.438 235 G N 3.155 111.951 108.800 -0.006 0.000 2.253 235 G HA2 -0.305 3.625 3.960 -0.049 0.000 0.251 235 G HA3 -0.305 3.625 3.960 -0.049 0.000 0.251 235 G C 0.036 174.935 174.900 -0.002 0.000 0.998 235 G CA 0.502 45.600 45.100 -0.005 0.000 0.621 235 G HN 0.593 nan 8.290 nan 0.000 0.524 236 E N 1.111 121.312 120.200 0.000 0.000 2.280 236 E HA 0.477 4.797 4.350 -0.049 0.000 0.261 236 E C -2.454 174.153 176.600 0.012 0.000 1.088 236 E CA -1.997 54.406 56.400 0.004 0.000 0.915 236 E CB 0.665 30.368 29.700 0.004 0.000 1.141 236 E HN 0.118 nan 8.360 nan 0.000 0.433 237 P HA -0.042 nan 4.420 nan 0.000 0.268 237 P C -0.806 176.516 177.300 0.036 0.000 1.204 237 P CA 0.233 63.346 63.100 0.022 0.000 0.768 237 P CB 0.371 32.084 31.700 0.021 0.000 0.842 238 E N 2.885 123.107 120.200 0.036 0.000 2.351 238 E HA 0.012 4.333 4.350 -0.049 0.000 0.266 238 E C -0.651 175.993 176.600 0.073 0.000 1.031 238 E CA 0.005 56.433 56.400 0.047 0.000 0.911 238 E CB 0.213 29.934 29.700 0.034 0.000 0.986 238 E HN 0.362 nan 8.360 nan 0.000 0.446 239 E N 5.036 125.300 120.200 0.106 0.000 2.235 239 E HA 0.216 4.536 4.350 -0.049 0.000 0.252 239 E C -0.600 176.088 176.600 0.145 0.000 0.886 239 E CA -0.530 55.977 56.400 0.177 0.000 0.767 239 E CB 1.289 31.157 29.700 0.281 0.000 1.205 239 E HN 0.526 nan 8.360 nan 0.000 0.421 240 L N 3.107 124.384 121.223 0.090 0.000 2.540 240 L HA 0.084 4.395 4.340 -0.049 0.000 0.276 240 L C 0.593 177.326 176.870 -0.228 0.000 1.212 240 L CA 0.415 55.253 54.840 -0.004 0.000 0.893 240 L CB 0.216 42.307 42.059 0.053 0.000 1.138 240 L HN 0.542 nan 8.230 nan 0.000 0.491 241 M N 6.257 125.595 119.600 -0.436 0.000 2.383 241 M HA 0.338 4.789 4.480 -0.049 0.000 0.337 241 M C -0.756 175.373 176.300 -0.285 0.000 1.422 241 M CA -0.288 54.411 55.300 -1.001 0.000 1.333 241 M CB -0.040 32.196 32.600 -0.607 0.000 1.488 241 M HN 0.462 nan 8.290 nan 0.000 0.454 242 V N 1.019 120.768 119.914 -0.275 0.000 3.147 242 V HA 0.546 4.637 4.120 -0.049 0.000 0.306 242 V C -0.465 175.610 176.094 -0.032 0.000 1.209 242 V CA -0.988 61.285 62.300 -0.045 0.000 1.023 242 V CB 1.962 33.889 31.823 0.174 0.000 1.059 242 V HN 0.751 nan 8.190 nan 0.000 0.435 243 D N 2.049 122.460 120.400 0.019 0.000 2.708 243 D HA -0.155 4.456 4.640 -0.049 0.000 0.236 243 D C 0.297 176.404 176.300 -0.322 0.000 1.146 243 D CA 1.412 55.456 54.000 0.073 0.000 0.662 243 D CB -0.948 39.888 40.800 0.060 0.000 1.059 243 D HN 1.073 nan 8.370 nan 0.000 0.428 244 N N 0.463 118.896 118.700 -0.445 0.000 3.052 244 N HA 0.065 4.776 4.740 -0.049 0.000 0.302 244 N C -0.048 175.058 175.510 -0.674 0.000 1.332 244 N CA -0.504 51.859 53.050 -1.144 0.000 1.129 244 N CB -0.494 37.538 38.487 -0.758 0.000 1.436 244 N HN 0.459 nan 8.380 nan 0.000 0.536 245 W N -0.588 120.525 121.300 -0.312 0.000 2.864 245 W HA 0.541 5.171 4.660 -0.050 0.000 0.343 245 W C -0.620 176.072 176.519 0.289 0.000 1.109 245 W CA -1.090 56.324 57.345 0.116 0.000 1.192 245 W CB 0.804 30.313 29.460 0.082 0.000 1.426 245 W HN -0.119 nan 8.180 nan 0.000 0.529 246 R N 3.713 124.529 120.500 0.527 0.000 2.312 246 R HA 0.403 4.714 4.340 -0.049 0.000 0.311 246 R C -2.115 174.378 176.300 0.321 0.000 1.004 246 R CA -1.582 54.698 56.100 0.300 0.000 0.902 246 R CB 1.567 32.059 30.300 0.320 0.000 1.073 246 R HN 0.159 nan 8.270 nan 0.000 0.457 247 P HA 0.025 nan 4.420 nan 0.000 0.272 247 P C -0.878 176.484 177.300 0.103 0.000 1.240 247 P CA -0.239 63.017 63.100 0.259 0.000 0.791 247 P CB 0.569 32.343 31.700 0.123 0.000 0.978 248 A N 2.062 124.922 122.820 0.067 0.000 2.540 248 A HA 0.091 4.382 4.320 -0.049 0.000 0.239 248 A C 0.535 178.101 177.584 -0.030 0.000 1.061 248 A CA 0.182 52.206 52.037 -0.022 0.000 0.758 248 A CB -0.436 18.542 19.000 -0.036 0.000 0.991 248 A HN 0.431 nan 8.150 nan 0.000 0.502 249 Q N 1.695 121.465 119.800 -0.049 0.000 2.215 249 Q HA 0.476 4.787 4.340 -0.049 0.000 0.256 249 Q C -2.390 173.584 176.000 -0.043 0.000 0.972 249 Q CA -2.110 53.674 55.803 -0.032 0.000 0.889 249 Q CB 0.777 29.512 28.738 -0.005 0.000 1.281 249 Q HN 0.624 nan 8.270 nan 0.000 0.456 250 P HA 0.002 nan 4.420 nan 0.000 0.271 250 P C 0.557 177.838 177.300 -0.032 0.000 1.220 250 P CA -0.198 62.881 63.100 -0.034 0.000 0.768 250 P CB 0.836 32.522 31.700 -0.024 0.000 0.848 251 L N 3.927 125.119 121.223 -0.052 0.000 2.127 251 L HA -0.173 4.138 4.340 -0.049 0.000 0.211 251 L C 1.523 178.388 176.870 -0.009 0.000 1.089 251 L CA 1.673 56.480 54.840 -0.055 0.000 0.757 251 L CB -0.904 41.105 42.059 -0.083 0.000 0.899 251 L HN 0.556 nan 8.230 nan 0.000 0.434 252 K N -1.068 119.328 120.400 -0.006 0.000 1.867 252 K HA -0.352 3.939 4.320 -0.049 0.000 0.140 252 K C 0.368 176.977 176.600 0.015 0.000 1.408 252 K CA 1.939 58.230 56.287 0.008 0.000 0.461 252 K CB -1.339 31.172 32.500 0.019 0.000 0.594 252 K HN 0.377 nan 8.250 nan 0.000 0.888 253 N N 2.241 120.958 118.700 0.028 0.000 3.259 253 N HA 0.121 4.832 4.740 -0.049 0.000 0.308 253 N C -0.636 174.903 175.510 0.048 0.000 1.334 253 N CA 0.123 53.193 53.050 0.032 0.000 1.202 253 N CB 0.245 38.751 38.487 0.032 0.000 1.485 253 N HN 0.165 nan 8.380 nan 0.000 0.549 254 R N 0.130 120.659 120.500 0.048 0.000 2.808 254 R HA 0.440 4.751 4.340 -0.049 0.000 0.272 254 R C -1.121 175.211 176.300 0.053 0.000 0.995 254 R CA -0.898 55.246 56.100 0.073 0.000 0.917 254 R CB 1.454 31.825 30.300 0.119 0.000 1.217 254 R HN 0.055 nan 8.270 nan 0.000 0.471 255 Q N 1.516 121.362 119.800 0.077 0.000 2.347 255 Q HA 0.443 4.754 4.340 -0.049 0.000 0.271 255 Q C -1.491 174.569 176.000 0.101 0.000 1.064 255 Q CA -0.493 55.346 55.803 0.059 0.000 0.800 255 Q CB 1.726 30.493 28.738 0.049 0.000 1.304 255 Q HN 0.569 nan 8.270 nan 0.000 0.438 256 I N 3.683 124.294 120.570 0.069 0.000 2.312 256 I HA 0.294 4.435 4.170 -0.049 0.000 0.291 256 I C 0.092 176.297 176.117 0.146 0.000 1.031 256 I CA -0.356 61.019 61.300 0.125 0.000 1.293 256 I CB 0.896 38.898 38.000 0.004 0.000 1.403 256 I HN 0.388 nan 8.210 nan 0.000 0.484 257 K N 5.178 125.693 120.400 0.192 0.000 2.098 257 K HA 0.788 5.079 4.320 -0.049 0.000 0.261 257 K C -0.493 176.213 176.600 0.177 0.000 0.987 257 K CA -0.659 55.705 56.287 0.128 0.000 0.916 257 K CB 1.748 34.299 32.500 0.084 0.000 1.039 257 K HN 0.650 nan 8.250 nan 0.000 0.455 258 A N 0.577 123.417 122.820 0.034 0.000 2.365 258 A HA 0.316 4.607 4.320 -0.049 0.000 0.318 258 A C 0.416 177.853 177.584 -0.244 0.000 1.091 258 A CA -0.700 51.260 52.037 -0.129 0.000 0.763 258 A CB 1.212 20.009 19.000 -0.340 0.000 1.248 258 A HN 0.742 nan 8.150 nan 0.000 0.442 259 S N 0.391 115.862 115.700 -0.383 0.000 2.575 259 S HA 0.394 4.834 4.470 -0.049 0.000 0.215 259 S C 0.029 174.696 174.600 0.112 0.000 0.966 259 S CA 0.095 58.105 58.200 -0.316 0.000 0.911 259 S CB -0.789 61.858 63.200 -0.921 0.000 0.780 259 S HN 1.245 nan 8.310 nan 0.000 0.514 260 F N -0.642 119.308 119.950 0.000 0.000 2.613 260 F HA 0.776 5.273 4.527 -0.049 0.000 0.314 260 F C -0.491 175.187 175.800 -0.204 0.000 1.075 260 F CA -1.658 56.277 58.000 -0.108 0.000 0.945 260 F CB 1.080 39.952 39.000 -0.214 0.000 1.310 260 F HN -0.164 nan 8.300 nan 0.000 0.467 261 K N 0.000 120.113 120.400 -0.479 0.000 2.780 261 K HA 0.000 4.291 4.320 -0.049 0.000 0.191 261 K CA 0.000 55.962 56.287 -0.542 0.000 0.838 261 K CB 0.000 32.144 32.500 -0.593 0.000 1.064 261 K HN 0.000 nan 8.250 nan 0.000 0.543