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 1g53_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 0.000 175.382 175.328 0.090 0.000 0.993 3 H CA 0.000 56.075 56.048 0.045 0.000 1.023 3 H CB 0.000 29.777 29.762 0.026 0.000 1.292 4 H N 2.239 121.383 119.070 0.123 0.000 2.948 4 H HA -0.038 4.476 4.556 -0.071 0.000 0.351 4 H C -0.120 175.225 175.328 0.028 0.000 1.079 4 H CA 0.491 56.557 56.048 0.032 0.000 1.407 4 H CB 0.391 30.081 29.762 -0.120 0.000 1.373 4 H HN 0.349 nan 8.280 nan 0.000 0.605 5 W N 3.921 124.957 121.300 -0.440 0.000 2.123 5 W HA 0.456 5.091 4.660 -0.041 0.000 0.351 5 W C -0.268 176.118 176.519 -0.223 0.000 1.292 5 W CA -0.166 56.990 57.345 -0.315 0.000 1.263 5 W CB -0.267 28.798 29.460 -0.659 0.000 1.165 5 W HN 0.726 nan 8.180 nan 0.000 0.590 6 G N 0.749 109.637 108.800 0.146 0.000 2.664 6 G HA2 0.425 4.336 3.960 -0.082 0.000 0.303 6 G HA3 0.425 4.336 3.960 -0.082 0.000 0.303 6 G C -1.841 173.016 174.900 -0.072 0.000 1.243 6 G CA -0.736 44.282 45.100 -0.138 0.000 0.826 6 G HN 0.457 nan 8.290 nan 0.000 0.498 7 Y N 0.512 120.805 120.300 -0.012 0.000 2.641 7 Y HA 0.441 4.934 4.550 -0.095 0.000 0.248 7 Y C 1.539 177.380 175.900 -0.099 0.000 1.170 7 Y CA -0.185 57.903 58.100 -0.020 0.000 1.201 7 Y CB 1.024 39.461 38.460 -0.039 0.000 1.232 7 Y HN 0.652 nan 8.280 nan 0.000 0.537 8 G N 0.084 108.884 108.800 0.001 0.000 2.547 8 G HA2 0.111 4.022 3.960 -0.082 0.000 0.291 8 G HA3 0.111 4.022 3.960 -0.082 0.000 0.291 8 G C 0.917 175.803 174.900 -0.023 0.000 1.211 8 G CA -0.426 44.675 45.100 0.001 0.000 0.950 8 G HN 0.175 nan 8.290 nan 0.000 0.504 9 K N -1.030 119.345 120.400 -0.041 0.000 2.044 9 K HA -0.199 4.071 4.320 -0.082 0.000 0.210 9 K C 1.848 178.271 176.600 -0.296 0.000 1.049 9 K CA 1.851 58.040 56.287 -0.162 0.000 0.927 9 K CB -0.169 32.191 32.500 -0.233 0.000 0.713 9 K HN 0.648 nan 8.250 nan 0.000 0.443 10 H N -0.916 118.096 119.070 -0.097 0.000 2.539 10 H HA 0.064 4.570 4.556 -0.085 0.000 0.269 10 H C 0.276 175.252 175.328 -0.586 0.000 0.980 10 H CA 0.743 56.602 56.048 -0.315 0.000 1.152 10 H CB 0.339 30.002 29.762 -0.164 0.000 1.407 10 H HN 0.424 nan 8.280 nan 0.000 0.564 11 N N -0.847 117.709 118.700 -0.239 0.000 2.193 11 N HA 0.082 4.772 4.740 -0.082 0.000 0.236 11 N C 0.583 176.186 175.510 0.155 0.000 1.347 11 N CA 0.211 53.219 53.050 -0.071 0.000 0.812 11 N CB -0.169 38.338 38.487 0.034 0.000 1.297 11 N HN 0.152 nan 8.380 nan 0.000 0.499 12 G N 1.467 110.300 108.800 0.054 0.000 2.553 12 G HA2 0.321 4.232 3.960 -0.082 0.000 0.278 12 G HA3 0.321 4.232 3.960 -0.082 0.000 0.278 12 G C -1.473 173.060 174.900 -0.612 0.000 1.349 12 G CA -1.065 43.981 45.100 -0.090 0.000 1.037 12 G HN -0.092 nan 8.290 nan 0.000 0.508 13 P HA -0.187 nan 4.420 nan 0.000 0.218 13 P C 1.745 178.557 177.300 -0.813 0.000 1.154 13 P CA 1.806 63.854 63.100 -1.753 0.000 0.872 13 P CB 0.135 31.191 31.700 -1.073 0.000 0.790 14 E N -1.610 118.343 120.200 -0.412 0.000 2.472 14 E HA -0.197 4.104 4.350 -0.082 0.000 0.200 14 E C 1.202 177.739 176.600 -0.105 0.000 1.046 14 E CA 1.283 57.547 56.400 -0.226 0.000 0.871 14 E CB -1.109 28.446 29.700 -0.241 0.000 0.806 14 E HN 0.512 nan 8.360 nan 0.000 0.533 15 H N -1.654 117.399 119.070 -0.028 0.000 2.750 15 H HA 0.068 4.576 4.556 -0.080 0.000 0.263 15 H C 0.971 176.408 175.328 0.182 0.000 0.964 15 H CA -0.052 56.048 56.048 0.087 0.000 1.205 15 H CB 0.068 29.878 29.762 0.080 0.000 1.454 15 H HN 0.157 nan 8.280 nan 0.000 0.503 16 W N 2.070 123.467 121.300 0.160 0.000 2.331 16 W HA -0.176 4.434 4.660 -0.082 0.000 0.291 16 W C 2.433 179.038 176.519 0.145 0.000 1.214 16 W CA 1.537 58.965 57.345 0.139 0.000 1.228 16 W CB -1.278 28.194 29.460 0.020 0.000 1.135 16 W HN 0.579 nan 8.180 nan 0.000 0.537 17 H N -0.754 118.488 119.070 0.287 0.000 2.457 17 H HA -0.049 4.458 4.556 -0.082 0.000 0.297 17 H C 1.851 177.242 175.328 0.105 0.000 1.092 17 H CA 1.918 58.066 56.048 0.168 0.000 1.309 17 H CB -0.646 29.166 29.762 0.083 0.000 1.382 17 H HN 0.039 nan 8.280 nan 0.000 0.535 18 K N 0.047 120.105 120.400 -0.570 0.000 2.097 18 K HA -0.109 4.161 4.320 -0.082 0.000 0.206 18 K C 1.165 177.632 176.600 -0.223 0.000 1.049 18 K CA 1.559 57.606 56.287 -0.399 0.000 0.933 18 K CB 0.150 32.448 32.500 -0.338 0.000 0.717 18 K HN 0.486 nan 8.250 nan 0.000 0.442 19 D N -1.015 119.237 120.400 -0.248 0.000 2.392 19 D HA 0.049 4.639 4.640 -0.082 0.000 0.206 19 D C -0.419 175.331 176.300 -0.916 0.000 1.046 19 D CA 0.530 54.199 54.000 -0.551 0.000 0.865 19 D CB 0.568 40.968 40.800 -0.667 0.000 0.969 19 D HN 0.031 nan 8.370 nan 0.000 0.509 20 F N 1.195 121.121 119.950 -0.040 0.000 2.686 20 F HA 0.269 4.746 4.527 -0.083 0.000 0.365 20 F C -1.721 174.089 175.800 0.018 0.000 1.196 20 F CA -1.887 56.088 58.000 -0.042 0.000 1.198 20 F CB 1.716 40.648 39.000 -0.113 0.000 1.454 20 F HN -0.240 nan 8.300 nan 0.000 0.539 21 P HA -0.204 nan 4.420 nan 0.000 0.220 21 P C 1.851 179.224 177.300 0.122 0.000 1.144 21 P CA 1.289 64.455 63.100 0.109 0.000 0.800 21 P CB 0.675 32.407 31.700 0.053 0.000 0.772 22 I N -0.485 120.158 120.570 0.122 0.000 2.850 22 I HA -0.188 3.932 4.170 -0.082 0.000 0.266 22 I C 2.094 178.275 176.117 0.108 0.000 1.257 22 I CA 0.645 62.003 61.300 0.097 0.000 1.465 22 I CB -0.248 37.800 38.000 0.080 0.000 1.091 22 I HN -0.121 nan 8.210 nan 0.000 0.467 23 A N 0.433 123.345 122.820 0.154 0.000 2.032 23 A HA -0.241 4.030 4.320 -0.082 0.000 0.221 23 A C 2.032 179.679 177.584 0.105 0.000 1.165 23 A CA 1.584 53.718 52.037 0.162 0.000 0.645 23 A CB -0.375 18.780 19.000 0.259 0.000 0.807 23 A HN 0.469 nan 8.150 nan 0.000 0.453 24 K N -0.143 120.309 120.400 0.086 0.000 2.493 24 K HA 0.229 4.499 4.320 -0.082 0.000 0.207 24 K C 1.004 177.627 176.600 0.038 0.000 1.033 24 K CA 0.069 56.380 56.287 0.039 0.000 1.161 24 K CB 0.385 32.895 32.500 0.015 0.000 0.873 24 K HN 0.423 nan 8.250 nan 0.000 0.491 25 G N 0.933 109.765 108.800 0.053 0.000 2.583 25 G HA2 -0.067 3.843 3.960 -0.082 0.000 0.275 25 G HA3 -0.067 3.843 3.960 -0.082 0.000 0.275 25 G C 0.579 175.507 174.900 0.046 0.000 1.342 25 G CA -0.298 44.831 45.100 0.049 0.000 1.030 25 G HN 0.102 nan 8.290 nan 0.000 0.520 26 E N -0.490 119.739 120.200 0.049 0.000 2.318 26 E HA -0.019 4.282 4.350 -0.082 0.000 0.193 26 E C 1.370 178.013 176.600 0.073 0.000 0.998 26 E CA 0.434 56.864 56.400 0.051 0.000 0.859 26 E CB 0.246 29.973 29.700 0.045 0.000 0.812 26 E HN 0.643 nan 8.360 nan 0.000 0.492 27 R N 0.817 121.370 120.500 0.089 0.000 2.782 27 R HA 0.298 4.589 4.340 -0.082 0.000 0.293 27 R C -0.038 176.356 176.300 0.157 0.000 1.333 27 R CA -0.395 55.785 56.100 0.132 0.000 1.479 27 R CB 0.431 30.810 30.300 0.132 0.000 1.306 27 R HN -0.217 nan 8.270 nan 0.000 0.654 28 Q N 0.885 120.764 119.800 0.132 0.000 2.260 28 Q HA 0.393 4.684 4.340 -0.082 0.000 0.242 28 Q C -0.377 175.711 176.000 0.146 0.000 0.932 28 Q CA -0.112 55.767 55.803 0.127 0.000 0.891 28 Q CB 2.094 30.882 28.738 0.084 0.000 1.222 28 Q HN 0.336 nan 8.270 nan 0.000 0.453 29 S N 1.888 117.666 115.700 0.129 0.000 2.638 29 S HA 0.677 5.098 4.470 -0.082 0.000 0.302 29 S C -2.353 172.209 174.600 -0.062 0.000 1.096 29 S CA -1.128 57.088 58.200 0.026 0.000 0.953 29 S CB 2.083 65.288 63.200 0.008 0.000 1.107 29 S HN 0.459 nan 8.310 nan 0.000 0.503 30 P HA 0.538 nan 4.420 nan 0.000 0.284 30 P C -0.976 176.116 177.300 -0.346 0.000 1.292 30 P CA -0.449 62.279 63.100 -0.620 0.000 0.800 30 P CB 0.707 31.843 31.700 -0.939 0.000 1.188 31 V N -4.085 115.610 119.914 -0.365 0.000 3.160 31 V HA 0.601 4.671 4.120 -0.082 0.000 0.310 31 V C -0.939 175.049 176.094 -0.177 0.000 1.181 31 V CA -1.048 61.100 62.300 -0.254 0.000 1.047 31 V CB 1.491 33.073 31.823 -0.402 0.000 1.068 31 V HN 0.439 nan 8.190 nan 0.000 0.441 32 D N 0.618 120.919 120.400 -0.165 0.000 2.225 32 D HA 0.448 5.039 4.640 -0.082 0.000 0.248 32 D C -0.346 175.830 176.300 -0.206 0.000 1.096 32 D CA -0.297 53.619 54.000 -0.139 0.000 0.863 32 D CB 1.049 41.781 40.800 -0.113 0.000 1.156 32 D HN 0.657 nan 8.370 nan 0.000 0.450 33 I N 3.651 124.069 120.570 -0.253 0.000 2.281 33 I HA 0.092 4.213 4.170 -0.082 0.000 0.293 33 I C 0.251 176.157 176.117 -0.352 0.000 1.085 33 I CA -0.405 60.644 61.300 -0.418 0.000 1.257 33 I CB 0.618 38.164 38.000 -0.756 0.000 1.430 33 I HN 0.362 nan 8.210 nan 0.000 0.489 34 D N 5.790 126.048 120.400 -0.238 0.000 2.374 34 D HA 0.001 4.591 4.640 -0.082 0.000 0.240 34 D C 1.529 177.743 176.300 -0.143 0.000 1.229 34 D CA -0.054 53.862 54.000 -0.139 0.000 0.895 34 D CB 1.180 41.942 40.800 -0.062 0.000 1.046 34 D HN 0.655 nan 8.370 nan 0.000 0.498 35 T N 1.502 115.953 114.554 -0.173 0.000 2.778 35 T HA -0.232 4.068 4.350 -0.082 0.000 0.269 35 T C 1.502 176.125 174.700 -0.128 0.000 1.050 35 T CA 1.103 63.138 62.100 -0.109 0.000 1.137 35 T CB -0.285 68.527 68.868 -0.093 0.000 0.860 35 T HN 0.502 nan 8.240 nan 0.000 0.468 36 H N 0.544 119.640 119.070 0.043 0.000 2.529 36 H HA 0.145 4.652 4.556 -0.082 0.000 0.277 36 H C 1.863 177.203 175.328 0.021 0.000 0.999 36 H CA 1.383 57.452 56.048 0.036 0.000 1.256 36 H CB -0.078 29.697 29.762 0.021 0.000 1.402 36 H HN 0.462 nan 8.280 nan 0.000 0.566 37 T N 0.056 114.662 114.554 0.088 0.000 3.014 37 T HA 0.254 4.555 4.350 -0.082 0.000 0.250 37 T C 1.139 175.857 174.700 0.031 0.000 1.060 37 T CA 0.196 62.325 62.100 0.048 0.000 1.040 37 T CB 0.166 69.045 68.868 0.018 0.000 0.971 37 T HN 0.318 nan 8.240 nan 0.000 0.497 38 A N 1.924 124.760 122.820 0.028 0.000 2.483 38 A HA 0.341 4.612 4.320 -0.082 0.000 0.238 38 A C 0.285 177.901 177.584 0.054 0.000 1.070 38 A CA 0.100 52.169 52.037 0.053 0.000 0.770 38 A CB 0.125 19.202 19.000 0.128 0.000 1.008 38 A HN 0.284 nan 8.150 nan 0.000 0.497 39 K N 1.684 122.112 120.400 0.046 0.000 2.240 39 K HA 0.274 4.544 4.320 -0.082 0.000 0.271 39 K C -1.175 175.425 176.600 0.000 0.000 1.018 39 K CA -0.492 55.814 56.287 0.032 0.000 0.874 39 K CB 0.622 33.134 32.500 0.020 0.000 1.098 39 K HN 0.679 nan 8.250 nan 0.000 0.458 40 Y N 3.963 124.201 120.300 -0.103 0.000 2.569 40 Y HA 0.009 4.510 4.550 -0.082 0.000 0.332 40 Y C -0.479 175.364 175.900 -0.095 0.000 1.120 40 Y CA 0.091 58.097 58.100 -0.158 0.000 1.416 40 Y CB 0.462 38.828 38.460 -0.156 0.000 1.210 40 Y HN 0.496 nan 8.280 nan 0.000 0.528 41 D N 9.511 129.484 120.400 -0.712 0.000 2.461 41 D HA 0.230 4.821 4.640 -0.082 0.000 0.240 41 D C -1.989 173.851 176.300 -0.767 0.000 1.094 41 D CA -2.353 51.314 54.000 -0.555 0.000 0.868 41 D CB 1.645 42.290 40.800 -0.258 0.000 1.062 41 D HN 0.408 nan 8.370 nan 0.000 0.530 42 P HA -0.106 nan 4.420 nan 0.000 0.228 42 P C 0.845 178.023 177.300 -0.203 0.000 1.151 42 P CA 0.531 63.354 63.100 -0.461 0.000 0.770 42 P CB 0.220 31.827 31.700 -0.155 0.000 0.786 43 S N -1.417 114.177 115.700 -0.176 0.000 2.593 43 S HA 0.107 4.527 4.470 -0.082 0.000 0.217 43 S C 0.812 175.373 174.600 -0.065 0.000 0.966 43 S CA -0.394 57.753 58.200 -0.088 0.000 0.914 43 S CB -0.930 62.232 63.200 -0.063 0.000 0.776 43 S HN 0.052 nan 8.310 nan 0.000 0.523 44 L N 2.274 123.440 121.223 -0.094 0.000 2.361 44 L HA 0.373 4.664 4.340 -0.082 0.000 0.278 44 L C 0.273 177.154 176.870 0.020 0.000 1.113 44 L CA -0.570 54.259 54.840 -0.019 0.000 0.849 44 L CB 0.679 42.711 42.059 -0.045 0.000 1.155 44 L HN 0.025 nan 8.230 nan 0.000 0.452 45 K N 4.654 125.087 120.400 0.055 0.000 2.138 45 K HA 0.297 4.568 4.320 -0.082 0.000 0.251 45 K C -2.272 174.391 176.600 0.106 0.000 1.015 45 K CA -1.170 55.148 56.287 0.051 0.000 0.917 45 K CB 0.243 32.757 32.500 0.024 0.000 1.021 45 K HN 0.206 nan 8.250 nan 0.000 0.485 46 P HA 0.098 nan 4.420 nan 0.000 0.274 46 P C -0.499 176.832 177.300 0.051 0.000 1.231 46 P CA -0.285 62.874 63.100 0.098 0.000 0.790 46 P CB 0.519 32.243 31.700 0.041 0.000 0.951 47 L N 1.342 122.588 121.223 0.039 0.000 2.439 47 L HA 0.194 4.484 4.340 -0.082 0.000 0.269 47 L C 0.746 177.547 176.870 -0.116 0.000 1.179 47 L CA 0.469 55.238 54.840 -0.118 0.000 0.828 47 L CB 0.560 42.499 42.059 -0.200 0.000 1.106 47 L HN 0.376 nan 8.230 nan 0.000 0.467 48 S N 2.422 118.028 115.700 -0.155 0.000 2.669 48 S HA 0.488 4.908 4.470 -0.082 0.000 0.315 48 S C -0.792 173.680 174.600 -0.212 0.000 1.106 48 S CA -0.647 57.465 58.200 -0.146 0.000 1.107 48 S CB 0.862 63.998 63.200 -0.106 0.000 0.990 48 S HN 0.271 nan 8.310 nan 0.000 0.471 49 V N 4.923 124.679 119.914 -0.264 0.000 2.328 49 V HA 0.463 4.534 4.120 -0.082 0.000 0.278 49 V C -0.093 175.782 176.094 -0.366 0.000 1.021 49 V CA -0.659 61.376 62.300 -0.442 0.000 0.838 49 V CB 1.271 32.735 31.823 -0.599 0.000 0.999 49 V HN 0.844 nan 8.190 nan 0.000 0.447 50 S N 5.012 120.566 115.700 -0.244 0.000 2.475 50 S HA 0.448 4.869 4.470 -0.082 0.000 0.249 50 S C -0.215 174.463 174.600 0.130 0.000 1.298 50 S CA -0.394 57.765 58.200 -0.068 0.000 1.125 50 S CB 0.077 63.264 63.200 -0.022 0.000 1.054 50 S HN 0.653 nan 8.310 nan 0.000 0.484 51 Y N 1.756 122.042 120.300 -0.024 0.000 2.555 51 Y HA 0.111 4.613 4.550 -0.080 0.000 0.259 51 Y C 1.817 177.716 175.900 -0.002 0.000 1.179 51 Y CA -1.519 56.569 58.100 -0.019 0.000 1.230 51 Y CB -0.313 38.130 38.460 -0.029 0.000 1.146 51 Y HN 0.585 nan 8.280 nan 0.000 0.526 52 D N -0.613 119.870 120.400 0.138 0.000 2.218 52 D HA -0.175 4.416 4.640 -0.082 0.000 0.204 52 D C 0.727 177.072 176.300 0.074 0.000 0.976 52 D CA 1.107 55.155 54.000 0.080 0.000 0.853 52 D CB 0.095 40.921 40.800 0.043 0.000 0.939 52 D HN 0.238 nan 8.370 nan 0.000 0.481 53 Q N 0.333 120.183 119.800 0.083 0.000 2.189 53 Q HA 0.379 4.669 4.340 -0.082 0.000 0.221 53 Q C 0.022 176.078 176.000 0.093 0.000 0.848 53 Q CA -0.282 55.564 55.803 0.072 0.000 1.007 53 Q CB 0.880 29.652 28.738 0.057 0.000 1.116 53 Q HN 0.329 nan 8.270 nan 0.000 0.481 54 A N 1.060 123.947 122.820 0.111 0.000 2.520 54 A HA 0.284 4.555 4.320 -0.082 0.000 0.245 54 A C 0.061 177.787 177.584 0.236 0.000 1.072 54 A CA 0.440 52.574 52.037 0.162 0.000 0.761 54 A CB 0.218 19.286 19.000 0.113 0.000 1.004 54 A HN 0.089 nan 8.150 nan 0.000 0.499 55 T N 2.834 117.567 114.554 0.299 0.000 2.912 55 T HA 0.433 4.734 4.350 -0.082 0.000 0.326 55 T C 0.305 175.080 174.700 0.124 0.000 1.080 55 T CA -0.148 62.060 62.100 0.182 0.000 1.000 55 T CB 0.435 69.372 68.868 0.115 0.000 1.008 55 T HN 0.885 nan 8.240 nan 0.000 0.473 56 S N 3.085 118.735 115.700 -0.083 0.000 2.592 56 S HA 0.560 4.981 4.470 -0.082 0.000 0.271 56 S C 0.799 175.258 174.600 -0.236 0.000 1.326 56 S CA -0.819 57.059 58.200 -0.537 0.000 1.024 56 S CB 0.961 63.868 63.200 -0.489 0.000 0.921 56 S HN 0.590 nan 8.310 nan 0.000 0.527 57 L N -0.201 120.883 121.223 -0.232 0.000 2.678 57 L HA 0.492 4.782 4.340 -0.082 0.000 0.211 57 L C 1.041 177.885 176.870 -0.043 0.000 1.043 57 L CA -0.100 54.684 54.840 -0.095 0.000 0.881 57 L CB 0.191 42.211 42.059 -0.065 0.000 1.361 57 L HN 0.651 nan 8.230 nan 0.000 0.484 58 R N 0.068 120.530 120.500 -0.064 0.000 2.739 58 R HA 0.621 4.912 4.340 -0.082 0.000 0.271 58 R C -2.011 174.232 176.300 -0.096 0.000 1.010 58 R CA -0.580 55.500 56.100 -0.034 0.000 0.897 58 R CB 3.073 33.343 30.300 -0.051 0.000 1.236 58 R HN 0.009 nan 8.270 nan 0.000 0.466 59 I N 3.516 124.004 120.570 -0.136 0.000 2.545 59 I HA 0.533 4.654 4.170 -0.082 0.000 0.292 59 I C -1.861 174.159 176.117 -0.162 0.000 1.040 59 I CA -1.006 60.136 61.300 -0.263 0.000 1.068 59 I CB 1.784 39.426 38.000 -0.595 0.000 1.251 59 I HN 0.616 nan 8.210 nan 0.000 0.424 60 L N 7.486 128.650 121.223 -0.099 0.000 2.445 60 L HA 0.559 4.850 4.340 -0.082 0.000 0.262 60 L C -1.682 175.193 176.870 0.008 0.000 0.974 60 L CA -0.368 54.439 54.840 -0.055 0.000 0.822 60 L CB 1.964 43.995 42.059 -0.047 0.000 1.339 60 L HN 0.630 nan 8.230 nan 0.000 0.409 61 N N 2.476 121.173 118.700 -0.006 0.000 2.439 61 N HA 0.230 4.921 4.740 -0.082 0.000 0.249 61 N C -0.392 175.115 175.510 -0.004 0.000 1.003 61 N CA -0.258 52.812 53.050 0.034 0.000 0.942 61 N CB 0.794 39.283 38.487 0.003 0.000 1.115 61 N HN 0.796 nan 8.380 nan 0.000 0.505 62 N N 3.089 121.791 118.700 0.002 0.000 2.235 62 N HA 0.157 4.847 4.740 -0.082 0.000 0.209 62 N C 0.989 176.348 175.510 -0.252 0.000 1.122 62 N CA 0.306 53.315 53.050 -0.068 0.000 0.845 62 N CB 0.003 38.496 38.487 0.010 0.000 1.004 62 N HN 0.669 nan 8.380 nan 0.000 0.499 63 G N -0.252 108.435 108.800 -0.188 0.000 2.199 63 G HA2 -0.331 3.580 3.960 -0.082 0.000 0.254 63 G HA3 -0.331 3.580 3.960 -0.082 0.000 0.254 63 G C 0.559 175.305 174.900 -0.257 0.000 0.982 63 G CA 0.661 45.595 45.100 -0.276 0.000 0.632 63 G HN 0.631 nan 8.290 nan 0.000 0.529 64 H N -0.520 118.672 119.070 0.202 0.000 3.067 64 H HA 0.680 5.229 4.556 -0.011 0.000 0.241 64 H C 1.115 176.610 175.328 0.278 0.000 0.961 64 H CA 0.804 57.044 56.048 0.320 0.000 1.123 64 H CB 0.927 30.835 29.762 0.245 0.000 1.448 64 H HN 1.053 nan 8.280 nan 0.000 0.457 65 A N 0.595 123.559 122.820 0.240 0.000 2.457 65 A HA 0.481 4.752 4.320 -0.082 0.000 0.305 65 A C -1.893 175.821 177.584 0.216 0.000 1.110 65 A CA -0.800 51.325 52.037 0.147 0.000 0.616 65 A CB 0.268 19.249 19.000 -0.033 0.000 1.371 65 A HN 0.200 nan 8.150 nan 0.000 0.525 66 F N 0.297 120.354 119.950 0.177 0.000 2.507 66 F HA 0.764 5.229 4.527 -0.103 0.000 0.325 66 F C -0.510 175.314 175.800 0.040 0.000 1.116 66 F CA -0.767 57.255 58.000 0.037 0.000 0.930 66 F CB 1.258 40.212 39.000 -0.077 0.000 1.146 66 F HN 0.517 nan 8.300 nan 0.000 0.447 67 N N 2.056 120.811 118.700 0.092 0.000 2.370 67 N HA 0.624 5.315 4.740 -0.082 0.000 0.303 67 N C -1.672 173.748 175.510 -0.149 0.000 1.103 67 N CA -1.128 51.905 53.050 -0.028 0.000 0.848 67 N CB 2.784 41.265 38.487 -0.011 0.000 1.235 67 N HN 0.424 nan 8.380 nan 0.000 0.496 68 V N 1.912 121.582 119.914 -0.406 0.000 2.357 68 V HA 0.198 4.269 4.120 -0.082 0.000 0.284 68 V C -0.210 175.669 176.094 -0.358 0.000 1.018 68 V CA -0.526 61.450 62.300 -0.540 0.000 0.841 68 V CB 1.025 32.218 31.823 -1.051 0.000 0.991 68 V HN 0.659 nan 8.190 nan 0.000 0.437 69 E N 4.003 124.051 120.200 -0.253 0.000 2.277 69 E HA 0.605 4.906 4.350 -0.082 0.000 0.274 69 E C -1.326 175.134 176.600 -0.234 0.000 1.022 69 E CA -0.308 56.027 56.400 -0.109 0.000 0.853 69 E CB 1.620 31.275 29.700 -0.075 0.000 1.086 69 E HN 0.484 nan 8.360 nan 0.000 0.397 70 F N 0.491 120.438 119.950 -0.006 0.000 2.579 70 F HA 0.178 4.656 4.527 -0.082 0.000 0.324 70 F C 0.104 175.928 175.800 0.041 0.000 1.058 70 F CA -1.145 56.871 58.000 0.027 0.000 0.944 70 F CB 1.340 40.352 39.000 0.020 0.000 1.245 70 F HN 0.321 nan 8.300 nan 0.000 0.477 71 D N 1.116 121.648 120.400 0.221 0.000 2.336 71 D HA 0.116 4.707 4.640 -0.082 0.000 0.249 71 D C -0.202 176.214 176.300 0.194 0.000 1.213 71 D CA -0.258 53.840 54.000 0.162 0.000 0.870 71 D CB 0.445 41.313 40.800 0.113 0.000 1.076 71 D HN 0.495 nan 8.370 nan 0.000 0.483 72 D N 1.417 121.947 120.400 0.216 0.000 2.643 72 D HA -0.024 4.566 4.640 -0.082 0.000 0.244 72 D C 0.758 177.215 176.300 0.261 0.000 1.257 72 D CA -0.266 53.884 54.000 0.249 0.000 0.831 72 D CB -0.309 40.747 40.800 0.426 0.000 1.043 72 D HN 0.224 nan 8.370 nan 0.000 0.488 73 S N -0.538 115.271 115.700 0.182 0.000 2.515 73 S HA -0.067 4.354 4.470 -0.082 0.000 0.231 73 S C 0.867 175.544 174.600 0.127 0.000 0.987 73 S CA 0.126 58.422 58.200 0.161 0.000 0.936 73 S CB -0.448 62.819 63.200 0.112 0.000 0.766 73 S HN 0.596 nan 8.310 nan 0.000 0.528 74 Q N -0.718 119.139 119.800 0.095 0.000 2.630 74 Q HA 0.356 4.646 4.340 -0.082 0.000 0.295 74 Q C -2.101 173.909 176.000 0.017 0.000 0.944 74 Q CA -1.000 54.833 55.803 0.050 0.000 0.766 74 Q CB 0.172 28.937 28.738 0.045 0.000 1.471 74 Q HN -0.101 nan 8.270 nan 0.000 0.416 75 D N 1.476 121.869 120.400 -0.011 0.000 2.669 75 D HA 0.036 4.627 4.640 -0.082 0.000 0.229 75 D C 0.194 176.498 176.300 0.007 0.000 1.092 75 D CA 0.519 54.504 54.000 -0.026 0.000 1.175 75 D CB 0.271 41.048 40.800 -0.038 0.000 1.133 75 D HN 0.380 nan 8.370 nan 0.000 0.471 76 K N 0.281 120.696 120.400 0.026 0.000 2.078 76 K HA 0.137 4.408 4.320 -0.082 0.000 0.203 76 K C 0.803 177.441 176.600 0.064 0.000 1.043 76 K CA 0.533 56.849 56.287 0.049 0.000 0.960 76 K CB 0.449 32.991 32.500 0.071 0.000 0.761 76 K HN 0.142 nan 8.250 nan 0.000 0.448 77 A N 1.650 124.502 122.820 0.055 0.000 2.311 77 A HA 0.518 4.789 4.320 -0.082 0.000 0.306 77 A C -0.572 177.105 177.584 0.155 0.000 1.189 77 A CA -0.674 51.431 52.037 0.113 0.000 0.791 77 A CB 0.821 19.750 19.000 -0.119 0.000 1.172 77 A HN 0.051 nan 8.150 nan 0.000 0.481 78 V N 0.358 120.400 119.914 0.214 0.000 3.102 78 V HA 0.909 4.979 4.120 -0.082 0.000 0.312 78 V C -1.140 174.996 176.094 0.070 0.000 1.135 78 V CA -1.019 61.363 62.300 0.137 0.000 1.022 78 V CB 1.742 33.577 31.823 0.020 0.000 1.056 78 V HN 0.966 nan 8.190 nan 0.000 0.436 79 L N 2.017 123.216 121.223 -0.041 0.000 2.385 79 L HA 0.848 5.139 4.340 -0.082 0.000 0.273 79 L C -0.368 176.410 176.870 -0.154 0.000 0.990 79 L CA 0.057 54.753 54.840 -0.240 0.000 0.821 79 L CB 1.523 43.203 42.059 -0.631 0.000 1.279 79 L HN 0.980 nan 8.230 nan 0.000 0.412 80 K N 2.616 122.921 120.400 -0.158 0.000 2.466 80 K HA 0.878 5.148 4.320 -0.082 0.000 0.277 80 K C -0.379 176.145 176.600 -0.127 0.000 1.039 80 K CA -0.652 55.577 56.287 -0.097 0.000 0.904 80 K CB 1.683 34.147 32.500 -0.061 0.000 1.506 80 K HN 0.896 nan 8.250 nan 0.000 0.441 81 G N -0.074 108.675 108.800 -0.084 0.000 2.642 81 G HA2 0.107 4.018 3.960 -0.082 0.000 0.231 81 G HA3 0.107 4.018 3.960 -0.082 0.000 0.231 81 G C 0.469 175.309 174.900 -0.101 0.000 1.338 81 G CA 0.021 45.077 45.100 -0.074 0.000 0.883 81 G HN 1.352 nan 8.290 nan 0.000 0.570 82 G N -0.924 107.844 108.800 -0.053 0.000 2.574 82 G HA2 -0.027 3.884 3.960 -0.082 0.000 0.286 82 G HA3 -0.027 3.884 3.960 -0.082 0.000 0.286 82 G C -0.467 174.437 174.900 0.006 0.000 1.212 82 G CA 1.520 46.601 45.100 -0.031 0.000 0.979 82 G HN 1.595 nan 8.290 nan 0.000 0.557 83 P HA 0.272 nan 4.420 nan 0.000 0.257 83 P C 0.586 177.861 177.300 -0.041 0.000 1.281 83 P CA 0.153 63.254 63.100 0.001 0.000 0.826 83 P CB -0.033 31.686 31.700 0.032 0.000 1.237 84 L N 0.333 121.505 121.223 -0.085 0.000 2.375 84 L HA 0.393 4.683 4.340 -0.082 0.000 0.271 84 L C 0.352 177.246 176.870 0.039 0.000 1.107 84 L CA -0.249 54.564 54.840 -0.045 0.000 0.806 84 L CB 0.522 42.494 42.059 -0.145 0.000 1.146 84 L HN -0.223 nan 8.230 nan 0.000 0.447 85 D N 2.085 122.554 120.400 0.115 0.000 2.408 85 D HA 0.536 5.127 4.640 -0.082 0.000 0.243 85 D C 0.308 176.650 176.300 0.069 0.000 1.075 85 D CA 0.371 54.410 54.000 0.067 0.000 0.832 85 D CB 2.052 42.878 40.800 0.042 0.000 1.162 85 D HN 0.774 nan 8.370 nan 0.000 0.515 86 G N 1.950 110.756 108.800 0.010 0.000 2.728 86 G HA2 -0.170 3.741 3.960 -0.082 0.000 0.294 86 G HA3 -0.170 3.741 3.960 -0.082 0.000 0.294 86 G C -0.403 174.481 174.900 -0.027 0.000 1.342 86 G CA -0.881 44.182 45.100 -0.061 0.000 0.866 86 G HN 0.410 nan 8.290 nan 0.000 0.534 87 T N 0.778 115.254 114.554 -0.129 0.000 2.837 87 T HA 0.608 4.909 4.350 -0.082 0.000 0.285 87 T C -0.885 173.685 174.700 -0.216 0.000 0.984 87 T CA 0.204 62.243 62.100 -0.101 0.000 1.049 87 T CB 1.053 69.846 68.868 -0.125 0.000 0.947 87 T HN 0.484 nan 8.240 nan 0.000 0.472 88 Y N 1.578 121.770 120.300 -0.181 0.000 2.350 88 Y HA 0.461 4.961 4.550 -0.083 0.000 0.338 88 Y C 0.753 176.545 175.900 -0.180 0.000 0.961 88 Y CA -1.020 56.966 58.100 -0.190 0.000 1.100 88 Y CB 1.325 39.709 38.460 -0.128 0.000 1.179 88 Y HN 0.366 nan 8.280 nan 0.000 0.454 89 R N 2.466 122.785 120.500 -0.301 0.000 2.349 89 R HA 0.400 4.691 4.340 -0.082 0.000 0.299 89 R C -1.001 175.234 176.300 -0.108 0.000 1.027 89 R CA -1.118 54.806 56.100 -0.293 0.000 0.958 89 R CB 1.208 31.114 30.300 -0.657 0.000 1.047 89 R HN 0.551 nan 8.270 nan 0.000 0.468 90 L N 4.118 125.310 121.223 -0.052 0.000 2.360 90 L HA 0.139 4.430 4.340 -0.082 0.000 0.276 90 L C 0.481 177.294 176.870 -0.096 0.000 1.121 90 L CA 0.784 55.433 54.840 -0.318 0.000 0.845 90 L CB 0.668 42.388 42.059 -0.565 0.000 1.143 90 L HN 0.789 nan 8.230 nan 0.000 0.452 91 I N 2.358 122.942 120.570 0.024 0.000 3.718 91 I HA 0.193 4.313 4.170 -0.082 0.000 0.297 91 I C -0.370 175.855 176.117 0.179 0.000 1.220 91 I CA 0.023 61.437 61.300 0.190 0.000 1.381 91 I CB 0.312 38.481 38.000 0.282 0.000 1.238 91 I HN 0.894 nan 8.210 nan 0.000 0.448 92 Q N 0.473 120.345 119.800 0.119 0.000 2.702 92 Q HA 0.390 4.680 4.340 -0.082 0.000 0.289 92 Q C -1.302 174.806 176.000 0.181 0.000 0.923 92 Q CA -0.806 55.105 55.803 0.179 0.000 0.787 92 Q CB 1.447 30.236 28.738 0.085 0.000 1.476 92 Q HN 0.150 nan 8.270 nan 0.000 0.402 93 F N -0.987 119.048 119.950 0.141 0.000 2.599 93 F HA 0.915 5.397 4.527 -0.075 0.000 0.311 93 F C -0.955 174.814 175.800 -0.052 0.000 1.076 93 F CA -0.569 57.406 58.000 -0.042 0.000 0.937 93 F CB 1.931 40.881 39.000 -0.083 0.000 1.282 93 F HN 0.878 nan 8.300 nan 0.000 0.460 94 H N -0.287 118.850 119.070 0.113 0.000 2.933 94 H HA 0.647 5.157 4.556 -0.077 0.000 0.310 94 H C -2.245 172.906 175.328 -0.294 0.000 1.351 94 H CA -1.090 54.886 56.048 -0.120 0.000 1.137 94 H CB 1.824 31.518 29.762 -0.112 0.000 1.853 94 H HN 0.653 nan 8.280 nan 0.000 0.539 95 F N -0.275 119.602 119.950 -0.122 0.000 2.611 95 F HA 0.496 4.970 4.527 -0.089 0.000 0.324 95 F C 0.070 175.855 175.800 -0.024 0.000 1.061 95 F CA -0.651 57.365 58.000 0.028 0.000 0.954 95 F CB 1.907 41.019 39.000 0.186 0.000 1.301 95 F HN 0.424 nan 8.300 nan 0.000 0.482 96 H N 0.084 119.460 119.070 0.511 0.000 2.667 96 H HA 0.356 4.866 4.556 -0.077 0.000 0.353 96 H C -1.530 174.095 175.328 0.494 0.000 1.072 96 H CA -0.890 55.319 56.048 0.269 0.000 1.214 96 H CB 2.127 32.026 29.762 0.229 0.000 1.600 96 H HN 0.806 nan 8.280 nan 0.000 0.527 97 W N 1.669 123.233 121.300 0.440 0.000 3.018 97 W HA 0.696 5.295 4.660 -0.101 0.000 0.352 97 W C -0.907 175.851 176.519 0.398 0.000 1.230 97 W CA -1.331 56.240 57.345 0.378 0.000 1.162 97 W CB 0.552 30.262 29.460 0.417 0.000 1.483 97 W HN 0.699 nan 8.180 nan 0.000 0.584 98 G N -0.266 108.862 108.800 0.546 0.000 2.644 98 G HA2 0.434 4.344 3.960 -0.082 0.000 0.307 98 G HA3 0.434 4.344 3.960 -0.082 0.000 0.307 98 G C 0.217 175.371 174.900 0.424 0.000 1.250 98 G CA -0.443 44.934 45.100 0.462 0.000 0.996 98 G HN 0.942 nan 8.290 nan 0.000 0.489 99 S N -1.275 114.626 115.700 0.335 0.000 2.489 99 S HA 0.226 4.647 4.470 -0.082 0.000 0.228 99 S C 0.698 175.412 174.600 0.189 0.000 0.995 99 S CA 0.231 58.583 58.200 0.253 0.000 0.934 99 S CB -0.321 63.005 63.200 0.211 0.000 0.771 99 S HN 0.316 nan 8.310 nan 0.000 0.522 100 L N 0.744 122.075 121.223 0.180 0.000 2.350 100 L HA 0.487 4.777 4.340 -0.082 0.000 0.260 100 L C 0.009 176.938 176.870 0.098 0.000 1.015 100 L CA -0.903 54.007 54.840 0.117 0.000 0.821 100 L CB 1.546 43.664 42.059 0.097 0.000 1.370 100 L HN -0.185 nan 8.230 nan 0.000 0.416 101 D N 1.342 121.777 120.400 0.059 0.000 2.263 101 D HA -0.084 4.506 4.640 -0.082 0.000 0.208 101 D C 1.626 177.933 176.300 0.013 0.000 0.971 101 D CA 1.232 55.255 54.000 0.039 0.000 0.867 101 D CB 0.115 40.926 40.800 0.017 0.000 0.929 101 D HN 0.809 nan 8.370 nan 0.000 0.492 102 G N 0.082 108.881 108.800 -0.001 0.000 3.181 102 G HA2 0.060 3.971 3.960 -0.082 0.000 0.219 102 G HA3 0.060 3.971 3.960 -0.082 0.000 0.219 102 G C 0.323 175.175 174.900 -0.080 0.000 1.182 102 G CA -0.141 44.931 45.100 -0.047 0.000 0.791 102 G HN 0.340 nan 8.290 nan 0.000 0.537 103 Q N -3.248 116.512 119.800 -0.067 0.000 2.522 103 Q HA 0.603 4.894 4.340 -0.082 0.000 0.285 103 Q C 0.049 175.928 176.000 -0.202 0.000 0.982 103 Q CA -0.525 55.151 55.803 -0.211 0.000 0.805 103 Q CB 1.469 30.128 28.738 -0.133 0.000 1.457 103 Q HN 0.367 nan 8.270 nan 0.000 0.394 104 G N 0.658 109.108 108.800 -0.583 0.000 3.505 104 G HA2 -0.146 3.764 3.960 -0.082 0.000 0.210 104 G HA3 -0.146 3.764 3.960 -0.082 0.000 0.210 104 G C 0.066 174.841 174.900 -0.207 0.000 1.047 104 G CA 0.089 45.003 45.100 -0.310 0.000 0.884 104 G HN 1.151 nan 8.290 nan 0.000 0.434 105 S N 0.531 116.166 115.700 -0.108 0.000 2.593 105 S HA 0.580 5.001 4.470 -0.082 0.000 0.269 105 S C 0.840 175.437 174.600 -0.005 0.000 1.334 105 S CA 0.623 58.904 58.200 0.135 0.000 1.015 105 S CB 2.031 65.469 63.200 0.396 0.000 0.912 105 S HN 0.373 nan 8.310 nan 0.000 0.541 106 E N 0.587 120.869 120.200 0.137 0.000 2.079 106 E HA 0.038 4.339 4.350 -0.082 0.000 0.191 106 E C -0.066 176.508 176.600 -0.043 0.000 0.961 106 E CA 0.499 56.927 56.400 0.046 0.000 0.823 106 E CB -0.173 29.507 29.700 -0.034 0.000 0.789 106 E HN 0.765 nan 8.360 nan 0.000 0.459 107 H N 0.553 119.707 119.070 0.140 0.000 2.607 107 H HA 0.161 4.668 4.556 -0.083 0.000 0.367 107 H C 0.008 175.465 175.328 0.215 0.000 1.181 107 H CA 0.412 56.541 56.048 0.136 0.000 1.402 107 H CB 1.011 30.885 29.762 0.186 0.000 1.474 107 H HN 0.016 nan 8.280 nan 0.000 0.596 108 T N -1.158 113.497 114.554 0.168 0.000 2.906 108 T HA 0.581 4.881 4.350 -0.082 0.000 0.295 108 T C -0.906 173.754 174.700 -0.065 0.000 1.061 108 T CA -1.025 61.083 62.100 0.013 0.000 1.000 108 T CB 1.211 70.044 68.868 -0.059 0.000 1.103 108 T HN 0.271 nan 8.240 nan 0.000 0.486 109 V N 2.516 122.347 119.914 -0.138 0.000 2.350 109 V HA 0.351 4.422 4.120 -0.082 0.000 0.285 109 V C -0.360 175.654 176.094 -0.133 0.000 1.014 109 V CA -0.538 61.653 62.300 -0.181 0.000 0.831 109 V CB 0.711 32.463 31.823 -0.119 0.000 1.000 109 V HN 1.119 nan 8.190 nan 0.000 0.433 110 D N 4.681 124.999 120.400 -0.136 0.000 2.751 110 D HA -0.180 4.411 4.640 -0.082 0.000 0.233 110 D C 1.019 177.274 176.300 -0.075 0.000 1.149 110 D CA 0.956 54.908 54.000 -0.080 0.000 0.682 110 D CB -0.469 40.306 40.800 -0.042 0.000 1.068 110 D HN 0.827 nan 8.370 nan 0.000 0.429 111 K N -2.689 117.657 120.400 -0.090 0.000 3.553 111 K HA -0.251 4.019 4.320 -0.082 0.000 0.303 111 K C 0.515 177.047 176.600 -0.112 0.000 1.327 111 K CA 1.244 57.480 56.287 -0.086 0.000 0.983 111 K CB -1.416 31.046 32.500 -0.063 0.000 1.275 111 K HN 0.575 nan 8.250 nan 0.000 0.453 112 K N 2.427 122.741 120.400 -0.143 0.000 2.312 112 K HA 0.159 4.430 4.320 -0.082 0.000 0.287 112 K C -0.392 176.052 176.600 -0.260 0.000 1.062 112 K CA -0.063 56.092 56.287 -0.220 0.000 0.934 112 K CB 0.572 32.904 32.500 -0.279 0.000 1.027 112 K HN -0.025 nan 8.250 nan 0.000 0.478 113 K N 3.346 123.586 120.400 -0.267 0.000 2.130 113 K HA 0.197 4.468 4.320 -0.082 0.000 0.268 113 K C -0.843 175.575 176.600 -0.303 0.000 0.983 113 K CA -0.607 55.541 56.287 -0.233 0.000 0.893 113 K CB 0.922 33.265 32.500 -0.261 0.000 1.066 113 K HN 0.403 nan 8.250 nan 0.000 0.450 114 Y N -0.280 119.934 120.300 -0.144 0.000 2.545 114 Y HA 0.218 4.718 4.550 -0.083 0.000 0.324 114 Y C 1.326 177.226 175.900 -0.001 0.000 1.220 114 Y CA -0.241 57.828 58.100 -0.052 0.000 1.290 114 Y CB 1.279 39.754 38.460 0.026 0.000 1.355 114 Y HN 0.738 nan 8.280 nan 0.000 0.516 115 A N 0.805 123.756 122.820 0.219 0.000 2.015 115 A HA 0.368 4.638 4.320 -0.082 0.000 0.219 115 A C 0.738 178.475 177.584 0.254 0.000 1.163 115 A CA 1.630 53.767 52.037 0.167 0.000 0.646 115 A CB -0.518 18.558 19.000 0.127 0.000 0.806 115 A HN 0.740 nan 8.150 nan 0.000 0.448 116 A N -1.779 121.245 122.820 0.339 0.000 2.564 116 A HA 0.668 4.939 4.320 -0.082 0.000 0.291 116 A C -1.058 176.793 177.584 0.444 0.000 1.102 116 A CA -0.242 52.063 52.037 0.447 0.000 0.660 116 A CB 0.710 20.036 19.000 0.543 0.000 1.283 116 A HN 0.211 nan 8.150 nan 0.000 0.430 117 E N -0.155 120.313 120.200 0.446 0.000 2.290 117 E HA 0.509 4.809 4.350 -0.082 0.000 0.274 117 E C -2.048 174.623 176.600 0.118 0.000 0.889 117 E CA -0.656 55.901 56.400 0.261 0.000 0.760 117 E CB 1.859 31.681 29.700 0.204 0.000 1.206 117 E HN 0.764 nan 8.360 nan 0.000 0.419 118 L N 4.392 125.599 121.223 -0.028 0.000 2.289 118 L HA 0.439 4.730 4.340 -0.082 0.000 0.285 118 L C -1.497 175.271 176.870 -0.170 0.000 1.049 118 L CA -0.093 54.535 54.840 -0.354 0.000 0.804 118 L CB 1.008 42.836 42.059 -0.384 0.000 1.195 118 L HN 0.623 nan 8.230 nan 0.000 0.428 119 H N 5.505 124.390 119.070 -0.308 0.000 2.646 119 H HA 0.468 4.974 4.556 -0.084 0.000 0.328 119 H C -1.046 174.126 175.328 -0.259 0.000 0.998 119 H CA -0.832 55.089 56.048 -0.212 0.000 1.225 119 H CB 1.434 31.066 29.762 -0.216 0.000 1.457 119 H HN 0.497 nan 8.280 nan 0.000 0.505 120 L N 4.700 125.934 121.223 0.017 0.000 2.272 120 L HA 0.232 4.523 4.340 -0.082 0.000 0.284 120 L C -0.406 176.433 176.870 -0.051 0.000 1.045 120 L CA -0.680 54.157 54.840 -0.006 0.000 0.842 120 L CB 0.964 43.063 42.059 0.067 0.000 1.224 120 L HN 0.383 nan 8.230 nan 0.000 0.430 121 V N 2.680 122.548 119.914 -0.077 0.000 2.432 121 V HA 0.269 4.339 4.120 -0.082 0.000 0.271 121 V C -0.247 175.785 176.094 -0.103 0.000 1.046 121 V CA -0.492 61.813 62.300 0.008 0.000 0.945 121 V CB 0.383 32.306 31.823 0.168 0.000 0.992 121 V HN 0.609 nan 8.190 nan 0.000 0.471 122 H N 3.408 122.572 119.070 0.157 0.000 2.747 122 H HA 0.694 5.202 4.556 -0.080 0.000 0.371 122 H C -0.706 174.874 175.328 0.419 0.000 1.161 122 H CA -0.669 55.505 56.048 0.211 0.000 1.167 122 H CB 1.761 31.584 29.762 0.101 0.000 1.732 122 H HN 0.795 nan 8.280 nan 0.000 0.544 123 W N 0.952 122.511 121.300 0.431 0.000 2.819 123 W HA 0.410 5.020 4.660 -0.083 0.000 0.337 123 W C -0.850 175.719 176.519 0.082 0.000 1.077 123 W CA -0.919 56.612 57.345 0.310 0.000 1.226 123 W CB 0.992 30.603 29.460 0.251 0.000 1.419 123 W HN 0.450 nan 8.180 nan 0.000 0.502 124 N N 3.348 122.035 118.700 -0.021 0.000 2.434 124 N HA -0.015 4.676 4.740 -0.082 0.000 0.268 124 N C 0.726 176.106 175.510 -0.217 0.000 1.256 124 N CA 0.693 53.337 53.050 -0.677 0.000 0.914 124 N CB 0.876 39.018 38.487 -0.575 0.000 1.088 124 N HN 0.534 nan 8.380 nan 0.000 0.478 128 Y N 1.256 121.607 120.300 0.087 0.000 2.490 128 Y HA 0.298 4.798 4.550 -0.082 0.000 0.281 128 Y C 1.735 177.699 175.900 0.106 0.000 1.174 128 Y CA 0.923 59.074 58.100 0.084 0.000 1.295 128 Y CB 0.631 39.119 38.460 0.046 0.000 1.062 128 Y HN 0.478 nan 8.280 nan 0.000 0.522 129 G N 0.664 109.649 108.800 0.309 0.000 3.078 129 G HA2 -0.375 3.535 3.960 -0.082 0.000 0.227 129 G HA3 -0.375 3.535 3.960 -0.082 0.000 0.227 129 G C 0.003 175.006 174.900 0.171 0.000 1.306 129 G CA 0.758 46.003 45.100 0.241 0.000 0.841 129 G HN 0.531 nan 8.290 nan 0.000 0.530 130 D N -1.936 118.385 120.400 -0.132 0.000 2.579 130 D HA 0.606 5.196 4.640 -0.082 0.000 0.257 130 D C 0.635 176.398 176.300 -0.896 0.000 1.176 130 D CA -0.382 53.254 54.000 -0.607 0.000 0.914 130 D CB 0.244 40.892 40.800 -0.254 0.000 1.431 130 D HN 0.221 nan 8.370 nan 0.000 0.454 131 F N 0.821 120.004 119.950 -1.279 0.000 2.134 131 F HA 0.069 4.549 4.527 -0.077 0.000 0.299 131 F C 2.181 177.739 175.800 -0.402 0.000 1.097 131 F CA 2.291 59.729 58.000 -0.938 0.000 1.264 131 F CB -0.351 38.187 39.000 -0.771 0.000 1.001 131 F HN 0.528 nan 8.300 nan 0.000 0.479 132 G N 0.346 109.040 108.800 -0.176 0.000 2.442 132 G HA2 -0.232 3.678 3.960 -0.082 0.000 0.219 132 G HA3 -0.232 3.678 3.960 -0.082 0.000 0.219 132 G C 1.762 176.536 174.900 -0.210 0.000 1.141 132 G CA 0.684 45.702 45.100 -0.137 0.000 0.763 132 G HN 0.176 nan 8.290 nan 0.000 0.554 133 K N 0.876 121.152 120.400 -0.206 0.000 2.062 133 K HA 0.158 4.429 4.320 -0.082 0.000 0.205 133 K C 2.912 179.333 176.600 -0.298 0.000 1.051 133 K CA 1.026 57.205 56.287 -0.179 0.000 0.941 133 K CB -0.894 31.567 32.500 -0.065 0.000 0.719 133 K HN 0.228 nan 8.250 nan 0.000 0.440 134 A N 1.551 124.201 122.820 -0.284 0.000 1.948 134 A HA -0.150 4.120 4.320 -0.082 0.000 0.220 134 A C 2.098 179.441 177.584 -0.402 0.000 1.177 134 A CA 2.083 53.945 52.037 -0.292 0.000 0.636 134 A CB -0.850 18.110 19.000 -0.066 0.000 0.815 134 A HN 0.181 nan 8.150 nan 0.000 0.449 135 V N -3.031 116.606 119.914 -0.462 0.000 3.623 135 V HA 0.051 4.121 4.120 -0.082 0.000 0.274 135 V C 0.918 176.861 176.094 -0.251 0.000 1.244 135 V CA 1.271 63.351 62.300 -0.367 0.000 1.182 135 V CB -0.910 30.677 31.823 -0.393 0.000 0.925 135 V HN 0.602 nan 8.190 nan 0.000 0.462 136 Q N 0.220 119.852 119.800 -0.279 0.000 2.157 136 Q HA 0.377 4.668 4.340 -0.082 0.000 0.229 136 Q C -0.395 175.454 176.000 -0.251 0.000 0.827 136 Q CA -0.076 55.598 55.803 -0.214 0.000 1.055 136 Q CB 0.728 29.357 28.738 -0.182 0.000 1.157 136 Q HN 0.651 nan 8.270 nan 0.000 0.482 137 Q N 0.332 119.949 119.800 -0.305 0.000 2.359 137 Q HA 0.227 4.518 4.340 -0.082 0.000 0.274 137 Q C -2.104 173.810 176.000 -0.143 0.000 1.074 137 Q CA -1.864 53.761 55.803 -0.298 0.000 0.810 137 Q CB 2.047 30.371 28.738 -0.690 0.000 1.342 137 Q HN -0.079 nan 8.270 nan 0.000 0.427 138 P HA -0.146 nan 4.420 nan 0.000 0.222 138 P C 0.147 177.469 177.300 0.036 0.000 1.147 138 P CA 1.426 64.524 63.100 -0.003 0.000 0.790 138 P CB 0.379 32.089 31.700 0.016 0.000 0.780 139 D N -1.587 118.865 120.400 0.087 0.000 2.788 139 D HA 0.160 4.751 4.640 -0.082 0.000 0.289 139 D C 1.460 177.940 176.300 0.300 0.000 1.340 139 D CA -0.564 53.544 54.000 0.179 0.000 0.831 139 D CB -0.830 40.093 40.800 0.204 0.000 1.103 139 D HN 0.013 nan 8.370 nan 0.000 0.476 140 G N 0.178 109.073 108.800 0.159 0.000 2.430 140 G HA2 0.138 4.049 3.960 -0.082 0.000 0.216 140 G HA3 0.138 4.049 3.960 -0.082 0.000 0.216 140 G C 0.629 175.705 174.900 0.294 0.000 1.146 140 G CA 0.281 45.486 45.100 0.175 0.000 0.793 140 G HN 0.293 nan 8.290 nan 0.000 0.537 141 L N -0.190 121.168 121.223 0.225 0.000 2.341 141 L HA 0.749 5.040 4.340 -0.082 0.000 0.267 141 L C -0.686 176.195 176.870 0.019 0.000 1.009 141 L CA -1.130 53.838 54.840 0.213 0.000 0.819 141 L CB 2.467 44.545 42.059 0.032 0.000 1.323 141 L HN 0.027 nan 8.230 nan 0.000 0.425 142 A N 2.082 124.843 122.820 -0.098 0.000 2.385 142 A HA 0.733 5.004 4.320 -0.082 0.000 0.290 142 A C -1.162 176.268 177.584 -0.257 0.000 1.094 142 A CA -0.423 51.357 52.037 -0.428 0.000 0.729 142 A CB 1.536 19.994 19.000 -0.903 0.000 1.194 142 A HN 0.334 nan 8.150 nan 0.000 0.442 143 V N 3.229 122.849 119.914 -0.489 0.000 2.448 143 V HA 0.399 4.470 4.120 -0.082 0.000 0.295 143 V C -0.513 175.403 176.094 -0.298 0.000 1.025 143 V CA -0.553 61.471 62.300 -0.460 0.000 0.859 143 V CB 1.453 32.617 31.823 -1.098 0.000 0.988 143 V HN 0.806 nan 8.190 nan 0.000 0.431 144 L N 4.842 126.034 121.223 -0.051 0.000 2.260 144 L HA 0.748 5.038 4.340 -0.082 0.000 0.289 144 L C 0.649 177.580 176.870 0.101 0.000 1.057 144 L CA 0.473 55.315 54.840 0.003 0.000 0.811 144 L CB 0.817 42.904 42.059 0.047 0.000 1.184 144 L HN 0.742 nan 8.230 nan 0.000 0.429 145 G N 6.435 115.331 108.800 0.160 0.000 2.335 145 G HA2 0.620 4.531 3.960 -0.082 0.000 0.316 145 G HA3 0.620 4.531 3.960 -0.082 0.000 0.316 145 G C -0.836 174.013 174.900 -0.085 0.000 1.129 145 G CA -0.404 44.818 45.100 0.204 0.000 0.899 145 G HN 0.567 nan 8.290 nan 0.000 0.448 146 I N 1.555 122.051 120.570 -0.124 0.000 2.498 146 I HA 0.354 4.475 4.170 -0.082 0.000 0.290 146 I C -0.821 175.173 176.117 -0.205 0.000 1.032 146 I CA -0.715 60.478 61.300 -0.178 0.000 1.073 146 I CB 2.186 40.155 38.000 -0.051 0.000 1.251 146 I HN 0.251 nan 8.210 nan 0.000 0.426 147 F N 5.756 125.677 119.950 -0.048 0.000 2.384 147 F HA 0.441 4.919 4.527 -0.083 0.000 0.338 147 F C -0.126 175.636 175.800 -0.064 0.000 1.103 147 F CA -0.513 57.382 58.000 -0.175 0.000 1.157 147 F CB 0.798 39.334 39.000 -0.774 0.000 1.167 147 F HN 0.133 nan 8.300 nan 0.000 0.529 148 L N 3.559 124.954 121.223 0.287 0.000 2.333 148 L HA 0.446 4.736 4.340 -0.082 0.000 0.280 148 L C -0.391 176.668 176.870 0.314 0.000 1.004 148 L CA -0.673 54.325 54.840 0.265 0.000 0.820 148 L CB 1.643 43.870 42.059 0.280 0.000 1.247 148 L HN 0.578 nan 8.230 nan 0.000 0.416 149 K N 2.203 122.764 120.400 0.268 0.000 2.259 149 K HA 0.756 5.027 4.320 -0.082 0.000 0.249 149 K C -1.105 175.571 176.600 0.127 0.000 0.942 149 K CA -0.899 55.543 56.287 0.257 0.000 0.816 149 K CB 2.057 34.736 32.500 0.297 0.000 1.155 149 K HN 0.160 nan 8.250 nan 0.000 0.428 150 V N 2.280 122.241 119.914 0.078 0.000 2.508 150 V HA 0.392 4.463 4.120 -0.082 0.000 0.281 150 V C 0.667 176.778 176.094 0.029 0.000 1.041 150 V CA 0.926 63.244 62.300 0.031 0.000 1.016 150 V CB 0.328 32.156 31.823 0.008 0.000 0.984 150 V HN 1.114 nan 8.190 nan 0.000 0.478 151 G N 3.844 112.656 108.800 0.020 0.000 3.074 151 G HA2 0.239 4.150 3.960 -0.082 0.000 0.127 151 G HA3 0.239 4.150 3.960 -0.082 0.000 0.127 151 G C -0.314 174.593 174.900 0.012 0.000 1.216 151 G CA -0.066 45.046 45.100 0.019 0.000 1.390 151 G HN 0.554 nan 8.290 nan 0.000 0.676 152 S N 0.556 116.267 115.700 0.018 0.000 2.646 152 S HA 0.682 5.102 4.470 -0.082 0.000 0.276 152 S C 0.584 175.193 174.600 0.015 0.000 1.222 152 S CA 0.198 58.407 58.200 0.014 0.000 1.014 152 S CB 1.386 64.596 63.200 0.018 0.000 0.991 152 S HN 1.180 nan 8.310 nan 0.000 0.533 153 A N 1.625 124.452 122.820 0.012 0.000 2.483 153 A HA 0.371 4.642 4.320 -0.082 0.000 0.238 153 A C 0.116 177.720 177.584 0.033 0.000 1.070 153 A CA 0.012 52.058 52.037 0.014 0.000 0.770 153 A CB -0.061 18.946 19.000 0.012 0.000 1.008 153 A HN 0.558 nan 8.150 nan 0.000 0.497 154 K N 3.020 123.449 120.400 0.048 0.000 2.292 154 K HA 0.461 4.732 4.320 -0.082 0.000 0.270 154 K C -2.297 174.355 176.600 0.088 0.000 1.062 154 K CA -2.138 54.194 56.287 0.074 0.000 0.916 154 K CB 1.140 33.701 32.500 0.102 0.000 1.166 154 K HN 0.285 nan 8.250 nan 0.000 0.458 155 P HA -0.154 nan 4.420 nan 0.000 0.215 155 P C 0.932 178.305 177.300 0.122 0.000 1.157 155 P CA 1.428 64.576 63.100 0.081 0.000 0.874 155 P CB 0.204 31.938 31.700 0.057 0.000 0.790 156 G N -0.779 108.100 108.800 0.131 0.000 2.501 156 G HA2 -0.222 3.688 3.960 -0.082 0.000 0.220 156 G HA3 -0.222 3.688 3.960 -0.082 0.000 0.220 156 G C 1.349 176.469 174.900 0.368 0.000 1.114 156 G CA 0.338 45.549 45.100 0.185 0.000 0.757 156 G HN 0.241 nan 8.290 nan 0.000 0.559 157 L N -0.402 121.008 121.223 0.312 0.000 2.375 157 L HA 0.278 4.569 4.340 -0.082 0.000 0.215 157 L C 2.563 179.603 176.870 0.283 0.000 1.108 157 L CA 1.068 56.121 54.840 0.355 0.000 0.830 157 L CB -0.069 42.150 42.059 0.267 0.000 0.959 157 L HN 0.171 nan 8.230 nan 0.000 0.457 158 Q N 0.313 120.241 119.800 0.213 0.000 2.152 158 Q HA -0.257 4.033 4.340 -0.082 0.000 0.206 158 Q C 2.112 178.223 176.000 0.185 0.000 0.985 158 Q CA 1.933 57.828 55.803 0.154 0.000 0.863 158 Q CB -0.101 28.704 28.738 0.110 0.000 0.904 158 Q HN 0.449 nan 8.270 nan 0.000 0.422 159 K N -1.093 119.479 120.400 0.288 0.000 2.097 159 K HA -0.110 4.161 4.320 -0.082 0.000 0.206 159 K C 1.956 178.764 176.600 0.347 0.000 1.049 159 K CA 1.371 57.859 56.287 0.336 0.000 0.933 159 K CB -0.080 32.691 32.500 0.451 0.000 0.717 159 K HN 0.083 nan 8.250 nan 0.000 0.442 160 V N 0.756 120.840 119.914 0.284 0.000 2.307 160 V HA -0.218 3.852 4.120 -0.082 0.000 0.245 160 V C 2.238 178.253 176.094 -0.132 0.000 1.045 160 V CA 1.451 63.745 62.300 -0.009 0.000 1.024 160 V CB -0.284 31.588 31.823 0.082 0.000 0.651 160 V HN 0.079 nan 8.190 nan 0.000 0.449 161 V N 0.341 120.252 119.914 -0.006 0.000 2.332 161 V HA -0.281 3.789 4.120 -0.082 0.000 0.248 161 V C 2.258 178.305 176.094 -0.078 0.000 1.055 161 V CA 2.249 64.521 62.300 -0.047 0.000 1.038 161 V CB -0.708 31.121 31.823 0.010 0.000 0.651 161 V HN 0.585 nan 8.190 nan 0.000 0.450 162 D N -0.656 119.734 120.400 -0.016 0.000 2.218 162 D HA -0.110 4.481 4.640 -0.082 0.000 0.204 162 D C 1.921 178.196 176.300 -0.043 0.000 0.976 162 D CA 1.124 55.117 54.000 -0.011 0.000 0.853 162 D CB -0.004 40.822 40.800 0.042 0.000 0.939 162 D HN 0.384 nan 8.370 nan 0.000 0.481 163 V N 0.620 120.487 119.914 -0.079 0.000 3.506 163 V HA 0.005 4.076 4.120 -0.082 0.000 0.263 163 V C 2.122 178.074 176.094 -0.236 0.000 1.203 163 V CA 0.281 62.506 62.300 -0.125 0.000 1.133 163 V CB -0.149 31.605 31.823 -0.114 0.000 0.802 163 V HN 0.128 nan 8.190 nan 0.000 0.459 164 L N -0.240 120.798 121.223 -0.308 0.000 2.081 164 L HA -0.205 4.085 4.340 -0.082 0.000 0.212 164 L C 2.292 179.023 176.870 -0.232 0.000 1.080 164 L CA 1.871 56.488 54.840 -0.370 0.000 0.754 164 L CB -0.755 41.056 42.059 -0.413 0.000 0.893 164 L HN 0.341 nan 8.230 nan 0.000 0.433 165 D N -0.240 120.065 120.400 -0.158 0.000 2.149 165 D HA -0.150 4.441 4.640 -0.082 0.000 0.198 165 D C 2.316 178.556 176.300 -0.099 0.000 0.990 165 D CA 1.454 55.389 54.000 -0.108 0.000 0.839 165 D CB -0.030 40.724 40.800 -0.076 0.000 0.948 165 D HN 0.229 nan 8.370 nan 0.000 0.460 166 S N 0.163 115.798 115.700 -0.108 0.000 2.474 166 S HA -0.048 4.373 4.470 -0.082 0.000 0.235 166 S C 1.627 176.166 174.600 -0.102 0.000 0.997 166 S CA 0.344 58.490 58.200 -0.091 0.000 0.949 166 S CB -0.042 63.108 63.200 -0.082 0.000 0.766 166 S HN 0.471 nan 8.310 nan 0.000 0.517 167 I N -1.638 118.849 120.570 -0.138 0.000 3.176 167 I HA 0.466 4.586 4.170 -0.082 0.000 0.339 167 I C 0.881 176.929 176.117 -0.114 0.000 1.505 167 I CA -0.510 60.713 61.300 -0.129 0.000 0.969 167 I CB 0.422 38.321 38.000 -0.169 0.000 1.636 167 I HN -0.134 nan 8.210 nan 0.000 0.523 168 K N 1.716 122.060 120.400 -0.093 0.000 2.057 168 K HA -0.048 4.222 4.320 -0.082 0.000 0.207 168 K C 0.780 177.354 176.600 -0.044 0.000 1.049 168 K CA 1.897 58.141 56.287 -0.072 0.000 0.931 168 K CB 0.094 32.560 32.500 -0.057 0.000 0.714 168 K HN 0.708 nan 8.250 nan 0.000 0.440 169 T N -1.430 113.101 114.554 -0.039 0.000 2.940 169 T HA 0.243 4.544 4.350 -0.082 0.000 0.288 169 T C -0.578 174.104 174.700 -0.030 0.000 1.033 169 T CA -1.103 60.982 62.100 -0.024 0.000 1.033 169 T CB 1.822 70.677 68.868 -0.022 0.000 1.079 169 T HN 0.062 nan 8.240 nan 0.000 0.496 170 K N 0.212 120.596 120.400 -0.027 0.000 2.530 170 K HA 0.240 4.511 4.320 -0.082 0.000 0.280 170 K C 1.467 178.029 176.600 -0.063 0.000 1.004 170 K CA 1.500 57.755 56.287 -0.053 0.000 1.071 170 K CB -0.622 31.833 32.500 -0.076 0.000 0.876 170 K HN 1.123 nan 8.250 nan 0.000 0.487 171 G N 3.113 111.872 108.800 -0.068 0.000 2.241 171 G HA2 -0.273 3.638 3.960 -0.082 0.000 0.244 171 G HA3 -0.273 3.638 3.960 -0.082 0.000 0.244 171 G C -0.135 174.733 174.900 -0.053 0.000 0.998 171 G CA 0.173 45.235 45.100 -0.063 0.000 0.621 171 G HN 0.599 nan 8.290 nan 0.000 0.519 172 K N 1.313 121.682 120.400 -0.052 0.000 2.218 172 K HA 0.550 4.821 4.320 -0.082 0.000 0.276 172 K C 0.328 176.891 176.600 -0.061 0.000 1.022 172 K CA 0.573 56.828 56.287 -0.054 0.000 0.946 172 K CB 1.172 33.639 32.500 -0.056 0.000 1.000 172 K HN 0.556 nan 8.250 nan 0.000 0.468 173 S N 0.149 115.813 115.700 -0.060 0.000 2.588 173 S HA 0.818 5.239 4.470 -0.082 0.000 0.275 173 S C -1.349 173.213 174.600 -0.063 0.000 1.130 173 S CA -1.047 57.113 58.200 -0.067 0.000 0.855 173 S CB 2.124 65.291 63.200 -0.055 0.000 1.116 173 S HN 0.630 nan 8.310 nan 0.000 0.472 174 A N 1.071 123.849 122.820 -0.070 0.000 2.486 174 A HA 0.706 4.977 4.320 -0.082 0.000 0.300 174 A C -1.383 176.201 177.584 0.000 0.000 1.048 174 A CA -0.806 51.206 52.037 -0.040 0.000 0.696 174 A CB 0.962 19.928 19.000 -0.056 0.000 1.278 174 A HN 0.778 nan 8.150 nan 0.000 0.405 175 D N 0.598 121.014 120.400 0.027 0.000 2.455 175 D HA 0.336 4.926 4.640 -0.082 0.000 0.241 175 D C -1.148 175.241 176.300 0.149 0.000 1.138 175 D CA 1.245 55.275 54.000 0.050 0.000 0.877 175 D CB 0.482 41.295 40.800 0.023 0.000 1.187 175 D HN 0.310 nan 8.370 nan 0.000 0.451 176 F N 2.076 121.972 119.950 -0.090 0.000 2.872 176 F HA 0.118 4.603 4.527 -0.071 0.000 0.365 176 F C -0.094 175.658 175.800 -0.079 0.000 1.296 176 F CA -0.570 57.375 58.000 -0.092 0.000 1.199 176 F CB 0.442 39.350 39.000 -0.153 0.000 1.687 176 F HN 0.114 nan 8.300 nan 0.000 0.604 177 T N -1.116 113.335 114.554 -0.170 0.000 2.912 177 T HA 0.353 4.654 4.350 -0.082 0.000 0.280 177 T C 0.432 175.010 174.700 -0.203 0.000 0.989 177 T CA -0.327 61.681 62.100 -0.154 0.000 0.995 177 T CB 1.223 70.045 68.868 -0.077 0.000 1.077 177 T HN 0.481 nan 8.240 nan 0.000 0.531 178 N N -1.385 117.251 118.700 -0.106 0.000 2.714 178 N HA -0.186 4.504 4.740 -0.082 0.000 0.250 178 N C -0.944 174.526 175.510 -0.067 0.000 1.117 178 N CA 0.565 53.572 53.050 -0.071 0.000 0.719 178 N CB -1.757 36.688 38.487 -0.069 0.000 1.081 178 N HN 0.639 nan 8.380 nan 0.000 0.557 179 F N 1.428 121.254 119.950 -0.207 0.000 2.404 179 F HA 0.361 4.843 4.527 -0.074 0.000 0.345 179 F C 0.224 176.092 175.800 0.113 0.000 1.110 179 F CA -0.986 56.947 58.000 -0.111 0.000 1.130 179 F CB 0.829 39.732 39.000 -0.161 0.000 1.129 179 F HN -0.059 nan 8.300 nan 0.000 0.500 180 D N 8.353 128.320 120.400 -0.722 0.000 2.373 180 D HA 0.266 4.857 4.640 -0.082 0.000 0.227 180 D C -1.730 174.252 176.300 -0.530 0.000 1.091 180 D CA -2.427 51.334 54.000 -0.398 0.000 0.840 180 D CB 1.723 42.364 40.800 -0.264 0.000 1.060 180 D HN 0.304 nan 8.370 nan 0.000 0.502 181 P HA -0.074 nan 4.420 nan 0.000 0.226 181 P C 1.021 178.381 177.300 0.100 0.000 1.153 181 P CA 0.389 63.556 63.100 0.112 0.000 0.777 181 P CB 0.472 32.179 31.700 0.012 0.000 0.794 182 R N -0.137 120.425 120.500 0.104 0.000 2.193 182 R HA -0.019 4.272 4.340 -0.082 0.000 0.229 182 R C 2.410 178.726 176.300 0.027 0.000 1.110 182 R CA 1.234 57.393 56.100 0.098 0.000 0.988 182 R CB -0.949 29.390 30.300 0.065 0.000 0.871 182 R HN 0.244 nan 8.270 nan 0.000 0.458 183 G N 0.107 108.893 108.800 -0.024 0.000 2.848 183 G HA2 -0.070 3.841 3.960 -0.082 0.000 0.208 183 G HA3 -0.070 3.841 3.960 -0.082 0.000 0.208 183 G C 1.130 176.072 174.900 0.071 0.000 1.152 183 G CA 0.048 45.150 45.100 0.003 0.000 0.789 183 G HN 0.174 nan 8.290 nan 0.000 0.531 184 L N -0.105 121.168 121.223 0.083 0.000 2.616 184 L HA 0.379 4.670 4.340 -0.082 0.000 0.229 184 L C 0.542 177.447 176.870 0.059 0.000 1.110 184 L CA -0.181 54.719 54.840 0.099 0.000 0.884 184 L CB 0.121 42.218 42.059 0.064 0.000 1.115 184 L HN 0.061 nan 8.230 nan 0.000 0.481 185 L N 2.045 123.294 121.223 0.043 0.000 2.371 185 L HA 0.281 4.572 4.340 -0.082 0.000 0.272 185 L C -1.744 175.134 176.870 0.014 0.000 1.124 185 L CA -1.670 53.181 54.840 0.018 0.000 0.816 185 L CB 0.427 42.483 42.059 -0.004 0.000 1.129 185 L HN -0.137 nan 8.230 nan 0.000 0.448 186 P HA 0.041 nan 4.420 nan 0.000 0.279 186 P C 0.129 177.422 177.300 -0.013 0.000 1.282 186 P CA -0.433 62.669 63.100 0.003 0.000 0.788 186 P CB 0.957 32.657 31.700 -0.001 0.000 1.139 187 E N -0.309 119.881 120.200 -0.017 0.000 2.072 187 E HA -0.064 4.237 4.350 -0.082 0.000 0.190 187 E C 0.549 177.125 176.600 -0.040 0.000 0.982 187 E CA 0.581 56.966 56.400 -0.025 0.000 0.803 187 E CB 0.037 29.723 29.700 -0.022 0.000 0.755 187 E HN 0.349 nan 8.360 nan 0.000 0.453 188 S N -0.524 115.144 115.700 -0.054 0.000 2.565 188 S HA 0.324 4.745 4.470 -0.082 0.000 0.290 188 S C 0.307 174.868 174.600 -0.065 0.000 1.150 188 S CA -0.717 57.440 58.200 -0.071 0.000 1.058 188 S CB 1.073 64.206 63.200 -0.113 0.000 1.032 188 S HN 0.290 nan 8.310 nan 0.000 0.510 189 L N 2.591 123.786 121.223 -0.047 0.000 2.872 189 L HA 0.328 4.619 4.340 -0.082 0.000 0.245 189 L C -0.345 176.570 176.870 0.074 0.000 1.211 189 L CA -0.285 54.552 54.840 -0.004 0.000 1.013 189 L CB -0.052 42.002 42.059 -0.009 0.000 1.326 189 L HN 0.523 nan 8.230 nan 0.000 0.525 190 D N 1.149 121.516 120.400 -0.055 0.000 2.414 190 D HA 0.262 4.853 4.640 -0.082 0.000 0.242 190 D C -0.402 175.859 176.300 -0.065 0.000 1.129 190 D CA 0.704 54.624 54.000 -0.134 0.000 0.885 190 D CB 0.685 41.193 40.800 -0.487 0.000 1.198 190 D HN 0.137 nan 8.370 nan 0.000 0.437 191 Y N -1.579 118.702 120.300 -0.031 0.000 2.705 191 Y HA 0.637 5.138 4.550 -0.082 0.000 0.332 191 Y C -1.509 174.429 175.900 0.064 0.000 1.221 191 Y CA -1.443 56.643 58.100 -0.023 0.000 1.059 191 Y CB 1.085 39.561 38.460 0.027 0.000 1.298 191 Y HN 0.237 nan 8.280 nan 0.000 0.459 192 W N 0.686 122.242 121.300 0.427 0.000 2.689 192 W HA 0.636 5.246 4.660 -0.083 0.000 0.340 192 W C -0.831 175.929 176.519 0.401 0.000 1.060 192 W CA -0.756 56.767 57.345 0.297 0.000 1.218 192 W CB 2.351 31.958 29.460 0.244 0.000 1.410 192 W HN 0.721 nan 8.180 nan 0.000 0.528 193 T N 2.379 117.276 114.554 0.571 0.000 2.916 193 T HA 0.665 4.965 4.350 -0.082 0.000 0.305 193 T C -1.795 173.156 174.700 0.419 0.000 1.119 193 T CA -0.228 62.136 62.100 0.440 0.000 1.008 193 T CB 1.422 70.497 68.868 0.345 0.000 1.129 193 T HN 0.324 nan 8.240 nan 0.000 0.480 194 Y N 1.957 122.386 120.300 0.216 0.000 2.604 194 Y HA 0.736 5.236 4.550 -0.083 0.000 0.331 194 Y C -3.285 172.740 175.900 0.208 0.000 1.158 194 Y CA -2.488 55.716 58.100 0.173 0.000 1.056 194 Y CB 0.713 39.256 38.460 0.139 0.000 1.330 194 Y HN 0.405 nan 8.280 nan 0.000 0.457 195 P HA 0.483 nan 4.420 nan 0.000 0.281 195 P C -0.422 176.894 177.300 0.027 0.000 1.252 195 P CA 0.495 63.592 63.100 -0.006 0.000 0.778 195 P CB 1.916 33.662 31.700 0.077 0.000 0.895 196 G N 1.866 110.693 108.800 0.045 0.000 3.039 196 G HA2 0.660 4.570 3.960 -0.082 0.000 0.202 196 G HA3 0.660 4.570 3.960 -0.082 0.000 0.202 196 G C -0.923 174.131 174.900 0.257 0.000 1.151 196 G CA -0.318 44.924 45.100 0.236 0.000 0.836 196 G HN 0.664 nan 8.290 nan 0.000 0.598 197 S N -1.542 114.391 115.700 0.389 0.000 2.705 197 S HA 0.697 5.117 4.470 -0.082 0.000 0.280 197 S C -0.643 174.179 174.600 0.369 0.000 1.174 197 S CA -0.781 57.580 58.200 0.267 0.000 0.823 197 S CB 0.888 64.190 63.200 0.170 0.000 1.162 197 S HN 0.629 nan 8.310 nan 0.000 0.487 198 L N 1.471 122.807 121.223 0.188 0.000 2.461 198 L HA 0.270 4.561 4.340 -0.082 0.000 0.272 198 L C 1.723 178.709 176.870 0.193 0.000 1.197 198 L CA 0.109 55.058 54.840 0.181 0.000 0.836 198 L CB 0.522 42.603 42.059 0.036 0.000 1.105 198 L HN 1.090 nan 8.230 nan 0.000 0.477 199 T N -3.603 111.103 114.554 0.253 0.000 3.086 199 T HA 0.084 4.384 4.350 -0.082 0.000 0.250 199 T C 0.499 175.283 174.700 0.139 0.000 1.074 199 T CA 0.102 62.329 62.100 0.212 0.000 0.988 199 T CB -0.307 68.696 68.868 0.225 0.000 0.988 199 T HN 0.735 nan 8.240 nan 0.000 0.530 200 T N -1.029 113.447 114.554 -0.130 0.000 2.907 200 T HA 0.643 4.944 4.350 -0.082 0.000 0.292 200 T C -3.392 170.663 174.700 -1.075 0.000 1.043 200 T CA -2.464 59.196 62.100 -0.733 0.000 1.003 200 T CB 1.805 70.346 68.868 -0.545 0.000 1.084 200 T HN -0.239 nan 8.240 nan 0.000 0.483 201 P HA 0.133 nan 4.420 nan 0.000 0.266 201 P C -1.596 175.023 177.300 -1.135 0.000 1.193 201 P CA -1.065 60.897 63.100 -1.897 0.000 0.770 201 P CB 0.089 29.973 31.700 -3.027 0.000 0.836 202 P HA 0.034 nan 4.420 nan 0.000 0.247 202 P C 0.116 177.183 177.300 -0.389 0.000 1.225 202 P CA 0.341 63.050 63.100 -0.652 0.000 0.768 202 P CB -0.135 31.459 31.700 -0.177 0.000 1.020 203 L N -2.557 118.435 121.223 -0.385 0.000 3.737 203 L HA -0.202 4.088 4.340 -0.082 0.000 0.418 203 L C 0.354 177.192 176.870 -0.054 0.000 1.216 203 L CA 0.051 54.788 54.840 -0.172 0.000 0.915 203 L CB -2.363 39.620 42.059 -0.127 0.000 1.834 203 L HN 0.087 nan 8.230 nan 0.000 0.943 204 L N 0.747 121.935 121.223 -0.059 0.000 2.490 204 L HA 0.024 4.314 4.340 -0.082 0.000 0.274 204 L C 1.232 178.105 176.870 0.004 0.000 1.201 204 L CA 0.390 55.213 54.840 -0.027 0.000 0.869 204 L CB 0.200 42.228 42.059 -0.053 0.000 1.123 204 L HN 0.193 nan 8.230 nan 0.000 0.484 205 E N 2.728 122.936 120.200 0.014 0.000 1.979 205 E HA 0.119 4.420 4.350 -0.082 0.000 0.285 205 E C -0.238 176.368 176.600 0.010 0.000 1.188 205 E CA -0.246 56.176 56.400 0.037 0.000 1.214 205 E CB 0.139 29.867 29.700 0.048 0.000 1.210 205 E HN 0.611 nan 8.360 nan 0.000 0.477 206 C N 1.308 120.603 119.300 -0.009 0.000 3.240 206 C HA 0.228 4.639 4.460 -0.082 0.000 0.271 206 C C 0.386 175.353 174.990 -0.039 0.000 1.534 206 C CA -0.519 58.477 59.018 -0.036 0.000 1.796 206 C CB -0.299 27.390 27.740 -0.085 0.000 2.892 206 C HN 0.278 nan 8.230 nan 0.000 0.566 207 V N 1.286 121.168 119.914 -0.053 0.000 2.459 207 V HA 0.435 4.506 4.120 -0.082 0.000 0.295 207 V C 0.120 176.090 176.094 -0.205 0.000 1.029 207 V CA 0.164 62.355 62.300 -0.182 0.000 0.874 207 V CB 1.786 33.386 31.823 -0.371 0.000 0.985 207 V HN 0.316 nan 8.190 nan 0.000 0.438 208 T N 4.388 118.780 114.554 -0.270 0.000 2.738 208 T HA 0.315 4.615 4.350 -0.082 0.000 0.298 208 T C -0.574 173.919 174.700 -0.345 0.000 0.962 208 T CA -0.033 61.926 62.100 -0.236 0.000 0.972 208 T CB 0.082 68.821 68.868 -0.214 0.000 0.928 208 T HN 0.570 nan 8.240 nan 0.000 0.474 209 W N 3.793 124.882 121.300 -0.352 0.000 2.315 209 W HA 0.561 5.170 4.660 -0.086 0.000 0.316 209 W C 0.023 176.433 176.519 -0.182 0.000 1.211 209 W CA -0.763 56.395 57.345 -0.312 0.000 1.201 209 W CB 0.621 29.774 29.460 -0.512 0.000 1.184 209 W HN 0.441 nan 8.180 nan 0.000 0.544 210 I N 4.932 125.571 120.570 0.114 0.000 2.466 210 I HA 0.190 4.311 4.170 -0.082 0.000 0.279 210 I C -0.838 175.369 176.117 0.150 0.000 1.033 210 I CA -0.908 60.422 61.300 0.050 0.000 1.123 210 I CB 0.820 38.671 38.000 -0.248 0.000 1.237 210 I HN -0.090 nan 8.210 nan 0.000 0.460 211 V N 6.785 126.864 119.914 0.275 0.000 2.370 211 V HA 0.367 4.438 4.120 -0.082 0.000 0.279 211 V C 0.407 176.685 176.094 0.307 0.000 1.029 211 V CA -0.580 61.846 62.300 0.210 0.000 0.870 211 V CB 1.626 33.556 31.823 0.179 0.000 0.984 211 V HN 0.495 nan 8.190 nan 0.000 0.451 212 L N 4.402 125.700 121.223 0.126 0.000 2.416 212 L HA 0.279 4.569 4.340 -0.082 0.000 0.272 212 L C 1.683 178.621 176.870 0.114 0.000 1.161 212 L CA -0.054 54.839 54.840 0.089 0.000 0.845 212 L CB 0.478 42.546 42.059 0.014 0.000 1.119 212 L HN 0.709 nan 8.230 nan 0.000 0.464 213 K N 2.349 122.651 120.400 -0.163 0.000 2.057 213 K HA -0.103 4.168 4.320 -0.082 0.000 0.206 213 K C 0.694 177.273 176.600 -0.035 0.000 1.050 213 K CA 1.007 57.094 56.287 -0.334 0.000 0.935 213 K CB 0.221 32.175 32.500 -0.910 0.000 0.715 213 K HN 0.640 nan 8.250 nan 0.000 0.439 214 E N 2.399 122.554 120.200 -0.077 0.000 2.223 214 E HA 0.142 4.443 4.350 -0.082 0.000 0.282 214 E C -2.366 174.264 176.600 0.049 0.000 1.046 214 E CA -2.429 53.960 56.400 -0.018 0.000 0.857 214 E CB 1.006 30.669 29.700 -0.061 0.000 1.055 214 E HN 0.149 nan 8.360 nan 0.000 0.409 215 P HA 0.199 nan 4.420 nan 0.000 0.278 215 P C -0.185 177.163 177.300 0.080 0.000 1.258 215 P CA -0.418 62.726 63.100 0.074 0.000 0.811 215 P CB 0.954 32.654 31.700 -0.000 0.000 1.063 216 I N -2.261 118.366 120.570 0.095 0.000 2.664 216 I HA 0.518 4.639 4.170 -0.082 0.000 0.308 216 I C -0.308 175.876 176.117 0.111 0.000 0.984 216 I CA -0.733 60.624 61.300 0.094 0.000 1.213 216 I CB 1.497 39.558 38.000 0.101 0.000 1.379 216 I HN 0.078 nan 8.210 nan 0.000 0.501 217 S N 3.584 119.338 115.700 0.091 0.000 2.489 217 S HA 0.657 5.078 4.470 -0.082 0.000 0.291 217 S C -0.258 174.381 174.600 0.064 0.000 1.151 217 S CA -0.679 57.569 58.200 0.081 0.000 1.082 217 S CB 1.676 64.912 63.200 0.061 0.000 1.019 217 S HN 0.668 nan 8.310 nan 0.000 0.492 218 V N 0.475 120.414 119.914 0.043 0.000 2.876 218 V HA 0.854 4.925 4.120 -0.082 0.000 0.312 218 V C 0.090 176.167 176.094 -0.028 0.000 1.085 218 V CA -1.105 61.195 62.300 -0.000 0.000 0.945 218 V CB 1.561 33.356 31.823 -0.047 0.000 1.017 218 V HN 0.874 nan 8.190 nan 0.000 0.428 219 S N 1.865 117.539 115.700 -0.043 0.000 2.593 219 S HA 0.225 4.646 4.470 -0.082 0.000 0.269 219 S C 1.406 175.959 174.600 -0.079 0.000 1.334 219 S CA 0.485 58.658 58.200 -0.045 0.000 1.015 219 S CB 1.209 64.388 63.200 -0.035 0.000 0.912 219 S HN 1.486 nan 8.310 nan 0.000 0.541 220 S N 0.942 116.607 115.700 -0.059 0.000 2.370 220 S HA -0.173 4.248 4.470 -0.082 0.000 0.226 220 S C 1.559 176.104 174.600 -0.092 0.000 1.033 220 S CA 1.829 59.990 58.200 -0.066 0.000 1.011 220 S CB -0.845 62.333 63.200 -0.038 0.000 0.852 220 S HN 0.812 nan 8.310 nan 0.000 0.457 221 E N 1.032 121.186 120.200 -0.078 0.000 2.150 221 E HA -0.095 4.206 4.350 -0.082 0.000 0.193 221 E C 2.330 178.854 176.600 -0.127 0.000 0.985 221 E CA 1.111 57.462 56.400 -0.082 0.000 0.814 221 E CB -0.243 29.424 29.700 -0.054 0.000 0.752 221 E HN 0.623 nan 8.360 nan 0.000 0.466 222 Q N 0.077 119.784 119.800 -0.155 0.000 2.050 222 Q HA -0.128 4.163 4.340 -0.082 0.000 0.202 222 Q C 2.433 178.151 176.000 -0.471 0.000 0.980 222 Q CA 1.907 57.570 55.803 -0.234 0.000 0.840 222 Q CB -0.170 28.451 28.738 -0.194 0.000 0.898 222 Q HN 0.428 nan 8.270 nan 0.000 0.424 223 V N -1.757 117.850 119.914 -0.511 0.000 2.667 223 V HA -0.151 3.920 4.120 -0.082 0.000 0.252 223 V C 2.012 177.853 176.094 -0.422 0.000 1.065 223 V CA 1.088 62.953 62.300 -0.726 0.000 1.083 223 V CB -0.654 30.895 31.823 -0.456 0.000 0.692 223 V HN 0.244 nan 8.190 nan 0.000 0.468 224 L N -0.045 121.037 121.223 -0.235 0.000 2.042 224 L HA -0.152 4.138 4.340 -0.082 0.000 0.210 224 L C 2.944 179.747 176.870 -0.111 0.000 1.076 224 L CA 2.067 56.834 54.840 -0.123 0.000 0.749 224 L CB -0.503 41.507 42.059 -0.081 0.000 0.893 224 L HN 0.283 nan 8.230 nan 0.000 0.432 225 K N -0.929 119.390 120.400 -0.135 0.000 2.209 225 K HA -0.162 4.109 4.320 -0.082 0.000 0.204 225 K C 2.045 178.613 176.600 -0.053 0.000 1.048 225 K CA 1.106 57.340 56.287 -0.087 0.000 0.940 225 K CB -0.193 32.257 32.500 -0.083 0.000 0.729 225 K HN 0.167 nan 8.250 nan 0.000 0.451 226 F N 1.606 121.299 119.950 -0.429 0.000 2.146 226 F HA -0.076 4.409 4.527 -0.071 0.000 0.298 226 F C 2.153 177.689 175.800 -0.440 0.000 1.096 226 F CA 0.999 58.564 58.000 -0.726 0.000 1.275 226 F CB -0.634 37.510 39.000 -1.428 0.000 1.008 226 F HN -0.044 nan 8.300 nan 0.000 0.480 227 R N 0.257 120.738 120.500 -0.032 0.000 2.241 227 R HA -0.106 4.185 4.340 -0.082 0.000 0.224 227 R C 1.549 177.907 176.300 0.096 0.000 1.101 227 R CA 0.768 56.958 56.100 0.151 0.000 0.995 227 R CB -0.289 30.089 30.300 0.130 0.000 0.870 227 R HN 0.283 nan 8.270 nan 0.000 0.463 228 K N 0.087 120.502 120.400 0.024 0.000 2.444 228 K HA 0.069 4.339 4.320 -0.082 0.000 0.193 228 K C 0.026 176.621 176.600 -0.009 0.000 1.024 228 K CA -0.068 56.221 56.287 0.003 0.000 1.077 228 K CB 0.258 32.744 32.500 -0.023 0.000 0.833 228 K HN -0.062 nan 8.250 nan 0.000 0.517 229 L N 1.325 122.552 121.223 0.006 0.000 2.466 229 L HA 0.113 4.404 4.340 -0.082 0.000 0.257 229 L C 0.030 176.883 176.870 -0.028 0.000 1.189 229 L CA 0.242 55.078 54.840 -0.006 0.000 0.813 229 L CB 0.400 42.496 42.059 0.061 0.000 1.118 229 L HN 0.075 nan 8.230 nan 0.000 0.471 230 N N 0.256 118.934 118.700 -0.036 0.000 2.319 230 N HA 0.276 4.967 4.740 -0.082 0.000 0.305 230 N C 0.059 175.563 175.510 -0.009 0.000 1.103 230 N CA -0.636 52.393 53.050 -0.035 0.000 0.815 230 N CB 1.552 40.046 38.487 0.010 0.000 1.288 230 N HN 0.323 nan 8.380 nan 0.000 0.493 231 F N 0.569 120.548 119.950 0.049 0.000 2.187 231 F HA -0.021 4.433 4.527 -0.122 0.000 0.295 231 F C 1.610 177.386 175.800 -0.040 0.000 1.091 231 F CA 0.337 58.343 58.000 0.009 0.000 1.308 231 F CB -0.275 38.745 39.000 0.034 0.000 1.030 231 F HN 0.500 nan 8.300 nan 0.000 0.487 232 N N 0.835 119.641 118.700 0.178 0.000 2.399 232 N HA 0.147 4.838 4.740 -0.082 0.000 0.250 232 N C 0.438 175.959 175.510 0.019 0.000 1.272 232 N CA 0.400 53.492 53.050 0.069 0.000 0.928 232 N CB 0.655 39.180 38.487 0.062 0.000 1.158 232 N HN 0.120 nan 8.380 nan 0.000 0.463 233 G N -0.734 108.058 108.800 -0.013 0.000 2.547 233 G HA2 0.132 4.043 3.960 -0.082 0.000 0.291 233 G HA3 0.132 4.043 3.960 -0.082 0.000 0.291 233 G C -0.452 174.436 174.900 -0.019 0.000 1.211 233 G CA -0.608 44.475 45.100 -0.029 0.000 0.950 233 G HN 0.760 nan 8.290 nan 0.000 0.504 234 E N -0.700 119.485 120.200 -0.024 0.000 2.452 234 E HA 0.311 4.612 4.350 -0.082 0.000 0.261 234 E C 1.392 177.982 176.600 -0.017 0.000 0.987 234 E CA 0.960 57.349 56.400 -0.020 0.000 0.926 234 E CB 0.079 29.765 29.700 -0.023 0.000 0.934 234 E HN 1.041 nan 8.360 nan 0.000 0.452 235 G N 3.433 112.226 108.800 -0.011 0.000 2.205 235 G HA2 -0.299 3.612 3.960 -0.082 0.000 0.261 235 G HA3 -0.299 3.612 3.960 -0.082 0.000 0.261 235 G C 0.034 174.931 174.900 -0.006 0.000 0.980 235 G CA 0.571 45.666 45.100 -0.009 0.000 0.632 235 G HN 0.605 nan 8.290 nan 0.000 0.533 236 E N 0.689 120.887 120.200 -0.004 0.000 2.254 236 E HA 0.480 4.781 4.350 -0.082 0.000 0.261 236 E C -2.453 174.155 176.600 0.012 0.000 1.051 236 E CA -2.104 54.296 56.400 0.001 0.000 0.902 236 E CB 0.764 30.462 29.700 -0.004 0.000 1.168 236 E HN 0.084 nan 8.360 nan 0.000 0.423 237 P HA -0.047 nan 4.420 nan 0.000 0.265 237 P C -0.837 176.488 177.300 0.043 0.000 1.193 237 P CA 0.316 63.433 63.100 0.028 0.000 0.765 237 P CB 0.376 32.094 31.700 0.030 0.000 0.823 238 E N 2.337 122.563 120.200 0.044 0.000 2.299 238 E HA 0.026 4.327 4.350 -0.082 0.000 0.272 238 E C -0.518 176.132 176.600 0.084 0.000 1.043 238 E CA -0.045 56.388 56.400 0.056 0.000 0.895 238 E CB 0.318 30.043 29.700 0.041 0.000 1.011 238 E HN 0.215 nan 8.360 nan 0.000 0.432 239 E N 4.580 124.852 120.200 0.121 0.000 2.220 239 E HA 0.240 4.541 4.350 -0.082 0.000 0.256 239 E C -1.115 175.592 176.600 0.178 0.000 0.881 239 E CA -0.507 56.009 56.400 0.193 0.000 0.766 239 E CB 0.802 30.665 29.700 0.272 0.000 1.187 239 E HN 0.507 nan 8.360 nan 0.000 0.419 240 L N 3.907 125.202 121.223 0.121 0.000 2.453 240 L HA 0.208 4.499 4.340 -0.082 0.000 0.272 240 L C 0.894 177.644 176.870 -0.201 0.000 1.182 240 L CA 0.166 55.016 54.840 0.017 0.000 0.858 240 L CB 0.454 42.552 42.059 0.064 0.000 1.120 240 L HN 0.552 nan 8.230 nan 0.000 0.474 241 M N 6.104 125.435 119.600 -0.449 0.000 2.557 241 M HA 0.321 4.752 4.480 -0.082 0.000 0.328 241 M C -0.797 175.339 176.300 -0.272 0.000 1.423 241 M CA -0.332 54.318 55.300 -1.085 0.000 1.418 241 M CB -0.107 32.109 32.600 -0.640 0.000 1.381 241 M HN 0.457 nan 8.290 nan 0.000 0.467 242 V N 0.816 120.609 119.914 -0.201 0.000 3.114 242 V HA 0.570 4.640 4.120 -0.082 0.000 0.308 242 V C -0.409 175.711 176.094 0.043 0.000 1.168 242 V CA -0.911 61.429 62.300 0.067 0.000 1.015 242 V CB 1.968 33.927 31.823 0.227 0.000 1.050 242 V HN 0.727 nan 8.190 nan 0.000 0.433 243 D N 2.156 122.597 120.400 0.069 0.000 2.723 243 D HA -0.152 4.438 4.640 -0.082 0.000 0.236 243 D C 0.229 176.275 176.300 -0.423 0.000 1.138 243 D CA 1.401 55.430 54.000 0.049 0.000 0.676 243 D CB -0.935 39.894 40.800 0.049 0.000 1.069 243 D HN 1.076 nan 8.370 nan 0.000 0.430 244 N N 0.521 118.929 118.700 -0.487 0.000 3.052 244 N HA 0.084 4.775 4.740 -0.082 0.000 0.302 244 N C -0.128 174.929 175.510 -0.756 0.000 1.332 244 N CA -0.521 51.839 53.050 -1.151 0.000 1.129 244 N CB -0.487 37.594 38.487 -0.677 0.000 1.436 244 N HN 0.445 nan 8.380 nan 0.000 0.536 245 W N -0.556 120.488 121.300 -0.427 0.000 2.936 245 W HA 0.524 5.134 4.660 -0.083 0.000 0.338 245 W C -0.628 175.975 176.519 0.139 0.000 1.121 245 W CA -1.060 56.272 57.345 -0.023 0.000 1.209 245 W CB 0.803 30.269 29.460 0.011 0.000 1.420 245 W HN -0.093 nan 8.180 nan 0.000 0.516 246 R N 4.109 124.833 120.500 0.373 0.000 2.368 246 R HA 0.395 4.685 4.340 -0.082 0.000 0.302 246 R C -2.074 174.375 176.300 0.247 0.000 1.002 246 R CA -1.495 54.715 56.100 0.183 0.000 0.929 246 R CB 1.402 31.818 30.300 0.194 0.000 1.073 246 R HN 0.166 nan 8.270 nan 0.000 0.464 247 P HA 0.020 nan 4.420 nan 0.000 0.270 247 P C -0.903 176.439 177.300 0.070 0.000 1.223 247 P CA -0.197 63.032 63.100 0.214 0.000 0.785 247 P CB 0.682 32.441 31.700 0.099 0.000 0.923 248 A N 2.675 125.517 122.820 0.038 0.000 2.511 248 A HA 0.115 4.386 4.320 -0.082 0.000 0.242 248 A C 0.574 178.128 177.584 -0.049 0.000 1.069 248 A CA 0.074 52.082 52.037 -0.047 0.000 0.763 248 A CB -0.338 18.625 19.000 -0.062 0.000 1.001 248 A HN 0.461 nan 8.150 nan 0.000 0.498 249 Q N 0.904 120.663 119.800 -0.067 0.000 2.204 249 Q HA 0.459 4.750 4.340 -0.082 0.000 0.254 249 Q C -2.446 173.522 176.000 -0.053 0.000 0.981 249 Q CA -2.030 53.745 55.803 -0.046 0.000 0.897 249 Q CB 0.021 28.746 28.738 -0.022 0.000 1.273 249 Q HN 0.484 nan 8.270 nan 0.000 0.464 250 P HA 0.010 nan 4.420 nan 0.000 0.268 250 P C 0.452 177.732 177.300 -0.033 0.000 1.204 250 P CA -0.156 62.922 63.100 -0.036 0.000 0.768 250 P CB 0.504 32.190 31.700 -0.024 0.000 0.842 251 L N 3.411 124.604 121.223 -0.049 0.000 2.217 251 L HA -0.117 4.174 4.340 -0.082 0.000 0.211 251 L C 1.106 177.974 176.870 -0.005 0.000 1.107 251 L CA 1.611 56.422 54.840 -0.048 0.000 0.783 251 L CB -0.622 41.391 42.059 -0.076 0.000 0.919 251 L HN 0.359 nan 8.230 nan 0.000 0.442 252 K N -0.680 119.717 120.400 -0.004 0.000 1.791 252 K HA -0.358 3.912 4.320 -0.082 0.000 0.140 252 K C 0.472 177.081 176.600 0.015 0.000 1.312 252 K CA 1.839 58.131 56.287 0.009 0.000 0.382 252 K CB -1.542 30.971 32.500 0.022 0.000 0.635 252 K HN 0.402 nan 8.250 nan 0.000 0.838 253 N N 2.411 121.127 118.700 0.028 0.000 3.271 253 N HA 0.123 4.814 4.740 -0.082 0.000 0.303 253 N C -0.584 174.954 175.510 0.047 0.000 1.415 253 N CA -0.021 53.048 53.050 0.031 0.000 1.159 253 N CB 0.302 38.806 38.487 0.029 0.000 1.432 253 N HN 0.141 nan 8.380 nan 0.000 0.521 254 R N 0.611 121.141 120.500 0.050 0.000 2.807 254 R HA 0.306 4.597 4.340 -0.082 0.000 0.276 254 R C -0.968 175.369 176.300 0.061 0.000 0.979 254 R CA -0.731 55.417 56.100 0.079 0.000 0.928 254 R CB 2.077 32.454 30.300 0.128 0.000 1.191 254 R HN 0.175 nan 8.270 nan 0.000 0.471 255 Q N 2.082 121.932 119.800 0.084 0.000 2.340 255 Q HA 0.421 4.711 4.340 -0.082 0.000 0.268 255 Q C -1.345 174.721 176.000 0.109 0.000 1.031 255 Q CA -0.402 55.441 55.803 0.068 0.000 0.804 255 Q CB 1.448 30.221 28.738 0.058 0.000 1.286 255 Q HN 0.541 nan 8.270 nan 0.000 0.448 256 I N 4.075 124.691 120.570 0.076 0.000 2.325 256 I HA 0.312 4.433 4.170 -0.082 0.000 0.291 256 I C -0.135 176.063 176.117 0.137 0.000 1.019 256 I CA -0.506 60.869 61.300 0.124 0.000 1.302 256 I CB 1.093 39.095 38.000 0.004 0.000 1.401 256 I HN 0.492 nan 8.210 nan 0.000 0.485 257 K N 5.167 125.675 120.400 0.180 0.000 2.123 257 K HA 0.790 5.060 4.320 -0.082 0.000 0.259 257 K C -0.605 176.074 176.600 0.132 0.000 0.960 257 K CA -0.646 55.707 56.287 0.110 0.000 0.872 257 K CB 2.059 34.599 32.500 0.067 0.000 1.079 257 K HN 0.654 nan 8.250 nan 0.000 0.440 258 A N 0.650 123.451 122.820 -0.031 0.000 2.340 258 A HA 0.319 4.590 4.320 -0.082 0.000 0.331 258 A C 0.477 177.812 177.584 -0.416 0.000 1.140 258 A CA -0.686 51.183 52.037 -0.281 0.000 0.801 258 A CB 1.073 19.721 19.000 -0.586 0.000 1.234 258 A HN 0.758 nan 8.150 nan 0.000 0.469 259 S N 0.400 115.777 115.700 -0.538 0.000 2.605 259 S HA 0.415 4.835 4.470 -0.082 0.000 0.217 259 S C 0.061 174.653 174.600 -0.013 0.000 0.958 259 S CA 0.121 58.056 58.200 -0.441 0.000 0.919 259 S CB -0.905 61.719 63.200 -0.959 0.000 0.780 259 S HN 1.192 nan 8.310 nan 0.000 0.507 260 F N -0.124 119.836 119.950 0.017 0.000 2.692 260 F HA 0.844 5.322 4.527 -0.083 0.000 0.320 260 F C -0.838 174.972 175.800 0.018 0.000 1.123 260 F CA -1.376 56.650 58.000 0.044 0.000 0.961 260 F CB 1.033 39.944 39.000 -0.148 0.000 1.383 260 F HN 0.013 nan 8.300 nan 0.000 0.483 261 K N 0.000 120.323 120.400 -0.128 0.000 2.780 261 K HA 0.000 4.271 4.320 -0.082 0.000 0.191 261 K CA 0.000 56.126 56.287 -0.269 0.000 0.838 261 K CB 0.000 32.119 32.500 -0.635 0.000 1.064 261 K HN 0.000 nan 8.250 nan 0.000 0.543