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 1i8z_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 0.000 175.409 175.328 0.135 0.000 0.993 3 H CA 0.000 56.088 56.048 0.067 0.000 1.023 3 H CB 0.000 29.788 29.762 0.043 0.000 1.292 4 H N 1.205 120.381 119.070 0.177 0.000 2.639 4 H HA 0.017 4.534 4.556 -0.066 0.000 0.373 4 H C -0.177 175.228 175.328 0.129 0.000 1.372 4 H CA 0.339 56.464 56.048 0.128 0.000 1.448 4 H CB 0.204 29.994 29.762 0.046 0.000 1.544 4 H HN 0.376 nan 8.280 nan 0.000 0.615 5 W N 1.025 122.313 121.300 -0.020 0.000 2.112 5 W HA 0.475 5.123 4.660 -0.020 0.000 0.349 5 W C -0.264 176.242 176.519 -0.023 0.000 1.289 5 W CA -0.071 57.243 57.345 -0.051 0.000 1.256 5 W CB -0.235 29.004 29.460 -0.368 0.000 1.148 5 W HN 0.648 nan 8.180 nan 0.000 0.590 6 G N 1.173 110.131 108.800 0.264 0.000 2.588 6 G HA2 0.377 4.297 3.960 -0.066 0.000 0.281 6 G HA3 0.377 4.297 3.960 -0.066 0.000 0.281 6 G C -1.883 172.975 174.900 -0.071 0.000 1.223 6 G CA -0.725 44.319 45.100 -0.094 0.000 0.871 6 G HN 0.465 nan 8.290 nan 0.000 0.492 7 Y N 0.785 121.084 120.300 -0.000 0.000 2.682 7 Y HA 0.461 4.963 4.550 -0.079 0.000 0.251 7 Y C 1.518 177.374 175.900 -0.073 0.000 1.172 7 Y CA -0.207 57.899 58.100 0.011 0.000 1.186 7 Y CB 1.006 39.465 38.460 -0.002 0.000 1.216 7 Y HN 0.661 nan 8.280 nan 0.000 0.540 8 G N 0.172 108.982 108.800 0.017 0.000 2.580 8 G HA2 0.132 4.052 3.960 -0.066 0.000 0.278 8 G HA3 0.132 4.052 3.960 -0.066 0.000 0.278 8 G C 0.917 175.806 174.900 -0.018 0.000 1.212 8 G CA -0.319 44.785 45.100 0.007 0.000 0.939 8 G HN 0.146 nan 8.290 nan 0.000 0.513 9 K N -0.832 119.523 120.400 -0.074 0.000 2.103 9 K HA -0.127 4.154 4.320 -0.066 0.000 0.207 9 K C 1.920 178.366 176.600 -0.256 0.000 1.048 9 K CA 1.931 58.105 56.287 -0.189 0.000 0.930 9 K CB -0.405 31.905 32.500 -0.316 0.000 0.716 9 K HN 0.671 nan 8.250 nan 0.000 0.444 10 H N -1.175 117.862 119.070 -0.055 0.000 2.562 10 H HA 0.141 4.656 4.556 -0.068 0.000 0.267 10 H C 0.347 175.310 175.328 -0.607 0.000 0.959 10 H CA 0.952 56.821 56.048 -0.297 0.000 1.204 10 H CB 0.223 29.878 29.762 -0.179 0.000 1.430 10 H HN 0.419 nan 8.280 nan 0.000 0.545 11 N N -0.262 118.351 118.700 -0.146 0.000 2.184 11 N HA 0.104 4.805 4.740 -0.066 0.000 0.234 11 N C 0.691 176.342 175.510 0.234 0.000 1.282 11 N CA 0.202 53.250 53.050 -0.002 0.000 0.877 11 N CB -0.030 38.501 38.487 0.072 0.000 1.184 11 N HN 0.152 nan 8.380 nan 0.000 0.510 12 G N 1.477 110.370 108.800 0.154 0.000 2.611 12 G HA2 0.240 4.161 3.960 -0.066 0.000 0.273 12 G HA3 0.240 4.161 3.960 -0.066 0.000 0.273 12 G C -1.433 173.094 174.900 -0.621 0.000 1.305 12 G CA -0.962 44.114 45.100 -0.040 0.000 1.010 12 G HN -0.054 nan 8.290 nan 0.000 0.509 13 P HA -0.181 nan 4.420 nan 0.000 0.216 13 P C 1.851 178.569 177.300 -0.970 0.000 1.154 13 P CA 1.836 63.721 63.100 -2.024 0.000 0.865 13 P CB 0.115 31.087 31.700 -1.212 0.000 0.789 14 E N -1.285 118.590 120.200 -0.542 0.000 2.333 14 E HA -0.223 4.087 4.350 -0.066 0.000 0.198 14 E C 1.351 177.797 176.600 -0.256 0.000 1.007 14 E CA 1.445 57.642 56.400 -0.337 0.000 0.845 14 E CB -1.234 28.257 29.700 -0.348 0.000 0.766 14 E HN 0.489 nan 8.360 nan 0.000 0.507 15 H N -1.442 117.549 119.070 -0.131 0.000 2.595 15 H HA 0.049 4.567 4.556 -0.065 0.000 0.265 15 H C 1.201 176.555 175.328 0.044 0.000 0.953 15 H CA 0.238 56.263 56.048 -0.039 0.000 1.197 15 H CB -0.028 29.745 29.762 0.018 0.000 1.438 15 H HN 0.192 nan 8.280 nan 0.000 0.531 16 W N 1.954 123.296 121.300 0.071 0.000 2.325 16 W HA -0.180 4.441 4.660 -0.065 0.000 0.299 16 W C 2.478 179.038 176.519 0.068 0.000 1.215 16 W CA 1.506 58.897 57.345 0.076 0.000 1.244 16 W CB -1.324 28.136 29.460 -0.001 0.000 1.140 16 W HN 0.576 nan 8.180 nan 0.000 0.523 17 H N -0.686 118.537 119.070 0.255 0.000 2.457 17 H HA -0.078 4.439 4.556 -0.065 0.000 0.297 17 H C 1.834 177.209 175.328 0.079 0.000 1.092 17 H CA 1.963 58.097 56.048 0.144 0.000 1.309 17 H CB -0.741 29.061 29.762 0.067 0.000 1.382 17 H HN 0.054 nan 8.280 nan 0.000 0.535 18 K N 0.059 120.169 120.400 -0.483 0.000 2.097 18 K HA -0.111 4.170 4.320 -0.066 0.000 0.206 18 K C 1.268 177.740 176.600 -0.213 0.000 1.049 18 K CA 1.589 57.682 56.287 -0.323 0.000 0.933 18 K CB 0.138 32.454 32.500 -0.307 0.000 0.717 18 K HN 0.504 nan 8.250 nan 0.000 0.442 19 D N -0.978 119.256 120.400 -0.277 0.000 2.355 19 D HA 0.037 4.637 4.640 -0.066 0.000 0.206 19 D C -0.365 175.388 176.300 -0.913 0.000 1.010 19 D CA 0.606 54.246 54.000 -0.600 0.000 0.875 19 D CB 0.543 40.866 40.800 -0.794 0.000 0.966 19 D HN 0.036 nan 8.370 nan 0.000 0.512 20 F N 1.217 121.134 119.950 -0.055 0.000 2.686 20 F HA 0.267 4.753 4.527 -0.068 0.000 0.365 20 F C -1.750 174.061 175.800 0.018 0.000 1.196 20 F CA -1.948 56.021 58.000 -0.052 0.000 1.198 20 F CB 1.735 40.655 39.000 -0.132 0.000 1.454 20 F HN -0.236 nan 8.300 nan 0.000 0.539 21 P HA -0.200 nan 4.420 nan 0.000 0.221 21 P C 1.830 179.204 177.300 0.122 0.000 1.145 21 P CA 1.065 64.237 63.100 0.120 0.000 0.795 21 P CB 0.582 32.321 31.700 0.065 0.000 0.775 22 I N 0.356 121.000 120.570 0.123 0.000 2.850 22 I HA -0.119 4.011 4.170 -0.066 0.000 0.266 22 I C 2.120 178.301 176.117 0.105 0.000 1.257 22 I CA 0.440 61.798 61.300 0.095 0.000 1.465 22 I CB -0.929 37.118 38.000 0.079 0.000 1.091 22 I HN -0.141 nan 8.210 nan 0.000 0.467 23 A N -0.098 122.813 122.820 0.152 0.000 2.024 23 A HA -0.206 4.074 4.320 -0.066 0.000 0.220 23 A C 2.079 179.725 177.584 0.104 0.000 1.164 23 A CA 1.523 53.658 52.037 0.163 0.000 0.643 23 A CB -0.503 18.656 19.000 0.265 0.000 0.806 23 A HN 0.510 nan 8.150 nan 0.000 0.451 24 K N -0.110 120.338 120.400 0.080 0.000 2.498 24 K HA 0.223 4.503 4.320 -0.066 0.000 0.207 24 K C 0.927 177.546 176.600 0.032 0.000 1.033 24 K CA 0.092 56.397 56.287 0.029 0.000 1.138 24 K CB 0.491 32.987 32.500 -0.007 0.000 0.860 24 K HN 0.400 nan 8.250 nan 0.000 0.490 25 G N 0.984 109.814 108.800 0.050 0.000 2.570 25 G HA2 -0.051 3.870 3.960 -0.066 0.000 0.276 25 G HA3 -0.051 3.870 3.960 -0.066 0.000 0.276 25 G C 0.621 175.549 174.900 0.045 0.000 1.346 25 G CA -0.307 44.822 45.100 0.047 0.000 1.034 25 G HN 0.080 nan 8.290 nan 0.000 0.512 26 E N -0.417 119.812 120.200 0.049 0.000 2.230 26 E HA -0.037 4.273 4.350 -0.066 0.000 0.192 26 E C 1.425 178.070 176.600 0.075 0.000 0.987 26 E CA 0.522 56.953 56.400 0.052 0.000 0.841 26 E CB 0.172 29.900 29.700 0.046 0.000 0.783 26 E HN 0.648 nan 8.360 nan 0.000 0.481 27 R N 0.910 121.467 120.500 0.095 0.000 2.886 27 R HA 0.294 4.595 4.340 -0.066 0.000 0.306 27 R C -0.074 176.327 176.300 0.170 0.000 1.300 27 R CA -0.387 55.799 56.100 0.144 0.000 1.441 27 R CB 0.442 30.832 30.300 0.150 0.000 1.328 27 R HN -0.211 nan 8.270 nan 0.000 0.629 28 Q N 0.906 120.789 119.800 0.138 0.000 2.260 28 Q HA 0.398 4.698 4.340 -0.066 0.000 0.242 28 Q C -0.422 175.670 176.000 0.152 0.000 0.932 28 Q CA -0.158 55.726 55.803 0.134 0.000 0.891 28 Q CB 2.139 30.929 28.738 0.087 0.000 1.222 28 Q HN 0.368 nan 8.270 nan 0.000 0.453 29 S N 1.814 117.596 115.700 0.138 0.000 2.634 29 S HA 0.657 5.087 4.470 -0.066 0.000 0.296 29 S C -2.393 172.168 174.600 -0.066 0.000 1.104 29 S CA -1.138 57.076 58.200 0.024 0.000 0.920 29 S CB 2.128 65.334 63.200 0.010 0.000 1.111 29 S HN 0.450 nan 8.310 nan 0.000 0.493 30 P HA 0.465 nan 4.420 nan 0.000 0.279 30 P C -0.890 176.194 177.300 -0.360 0.000 1.282 30 P CA -0.396 62.312 63.100 -0.654 0.000 0.788 30 P CB 0.579 31.732 31.700 -0.911 0.000 1.139 31 V N -4.166 115.518 119.914 -0.384 0.000 3.160 31 V HA 0.580 4.660 4.120 -0.066 0.000 0.310 31 V C -0.826 175.154 176.094 -0.190 0.000 1.181 31 V CA -1.075 61.062 62.300 -0.271 0.000 1.047 31 V CB 1.479 33.041 31.823 -0.433 0.000 1.068 31 V HN 0.416 nan 8.190 nan 0.000 0.441 32 D N 0.622 120.920 120.400 -0.169 0.000 2.225 32 D HA 0.451 5.051 4.640 -0.066 0.000 0.248 32 D C -0.407 175.775 176.300 -0.196 0.000 1.096 32 D CA -0.203 53.715 54.000 -0.137 0.000 0.863 32 D CB 0.980 41.711 40.800 -0.114 0.000 1.156 32 D HN 0.642 nan 8.370 nan 0.000 0.450 33 I N 3.750 124.183 120.570 -0.229 0.000 2.291 33 I HA 0.103 4.233 4.170 -0.066 0.000 0.292 33 I C 0.281 176.189 176.117 -0.349 0.000 1.064 33 I CA -0.383 60.684 61.300 -0.388 0.000 1.269 33 I CB 0.745 38.337 38.000 -0.680 0.000 1.418 33 I HN 0.361 nan 8.210 nan 0.000 0.485 34 D N 5.836 126.092 120.400 -0.239 0.000 2.393 34 D HA 0.013 4.614 4.640 -0.066 0.000 0.232 34 D C 1.438 177.647 176.300 -0.150 0.000 1.192 34 D CA -0.108 53.808 54.000 -0.141 0.000 0.882 34 D CB 1.289 42.050 40.800 -0.064 0.000 1.038 34 D HN 0.662 nan 8.370 nan 0.000 0.499 35 T N 1.451 115.897 114.554 -0.181 0.000 2.849 35 T HA -0.199 4.111 4.350 -0.066 0.000 0.270 35 T C 1.437 176.041 174.700 -0.159 0.000 1.066 35 T CA 1.054 63.072 62.100 -0.137 0.000 1.130 35 T CB -0.199 68.611 68.868 -0.097 0.000 0.864 35 T HN 0.501 nan 8.240 nan 0.000 0.481 36 H N 0.571 119.657 119.070 0.027 0.000 2.525 36 H HA 0.162 4.678 4.556 -0.066 0.000 0.275 36 H C 1.881 177.218 175.328 0.015 0.000 0.984 36 H CA 1.434 57.497 56.048 0.026 0.000 1.264 36 H CB 0.047 29.817 29.762 0.014 0.000 1.432 36 H HN 0.465 nan 8.280 nan 0.000 0.549 37 T N 0.180 114.790 114.554 0.094 0.000 3.044 37 T HA 0.249 4.560 4.350 -0.066 0.000 0.250 37 T C 1.110 175.831 174.700 0.035 0.000 1.081 37 T CA 0.148 62.280 62.100 0.052 0.000 1.040 37 T CB 0.141 69.023 68.868 0.023 0.000 0.962 37 T HN 0.282 nan 8.240 nan 0.000 0.506 38 A N 2.080 124.917 122.820 0.028 0.000 2.477 38 A HA 0.364 4.645 4.320 -0.066 0.000 0.246 38 A C 0.307 177.929 177.584 0.064 0.000 1.078 38 A CA -0.098 51.972 52.037 0.055 0.000 0.770 38 A CB 0.097 19.160 19.000 0.104 0.000 1.011 38 A HN 0.300 nan 8.150 nan 0.000 0.494 39 K N 2.377 122.815 120.400 0.063 0.000 2.234 39 K HA 0.258 4.539 4.320 -0.066 0.000 0.277 39 K C -0.960 175.661 176.600 0.035 0.000 1.038 39 K CA -0.524 55.791 56.287 0.047 0.000 0.888 39 K CB 0.452 32.968 32.500 0.028 0.000 1.091 39 K HN 0.671 nan 8.250 nan 0.000 0.467 40 Y N 3.834 124.079 120.300 -0.093 0.000 2.650 40 Y HA 0.029 4.539 4.550 -0.066 0.000 0.331 40 Y C -0.633 175.216 175.900 -0.085 0.000 1.165 40 Y CA -0.094 57.917 58.100 -0.148 0.000 1.473 40 Y CB 0.469 38.841 38.460 -0.147 0.000 1.224 40 Y HN 0.544 nan 8.280 nan 0.000 0.533 41 D N 9.344 129.395 120.400 -0.580 0.000 2.464 41 D HA 0.270 4.871 4.640 -0.066 0.000 0.243 41 D C -2.064 173.806 176.300 -0.717 0.000 1.104 41 D CA -2.401 51.285 54.000 -0.524 0.000 0.883 41 D CB 1.466 42.140 40.800 -0.209 0.000 1.050 41 D HN 0.389 nan 8.370 nan 0.000 0.524 42 P HA -0.102 nan 4.420 nan 0.000 0.231 42 P C 0.812 177.984 177.300 -0.214 0.000 1.158 42 P CA 0.510 63.282 63.100 -0.546 0.000 0.763 42 P CB 0.179 31.669 31.700 -0.351 0.000 0.805 43 S N -1.471 114.118 115.700 -0.186 0.000 2.593 43 S HA 0.090 4.520 4.470 -0.066 0.000 0.217 43 S C 0.863 175.436 174.600 -0.045 0.000 0.966 43 S CA -0.351 57.797 58.200 -0.086 0.000 0.914 43 S CB -0.845 62.314 63.200 -0.068 0.000 0.776 43 S HN 0.058 nan 8.310 nan 0.000 0.523 44 L N 2.515 123.706 121.223 -0.054 0.000 2.360 44 L HA 0.296 4.597 4.340 -0.066 0.000 0.276 44 L C 0.479 177.387 176.870 0.062 0.000 1.121 44 L CA -0.242 54.617 54.840 0.033 0.000 0.845 44 L CB 0.667 42.752 42.059 0.043 0.000 1.143 44 L HN 0.155 nan 8.230 nan 0.000 0.452 45 K N 4.301 124.751 120.400 0.083 0.000 2.138 45 K HA 0.314 4.594 4.320 -0.066 0.000 0.251 45 K C -2.247 174.429 176.600 0.128 0.000 1.015 45 K CA -1.558 54.771 56.287 0.070 0.000 0.917 45 K CB 0.443 32.963 32.500 0.034 0.000 1.021 45 K HN 0.273 nan 8.250 nan 0.000 0.485 46 P HA 0.053 nan 4.420 nan 0.000 0.272 46 P C -0.560 176.782 177.300 0.069 0.000 1.230 46 P CA -0.155 63.015 63.100 0.117 0.000 0.788 46 P CB 0.487 32.216 31.700 0.048 0.000 0.949 47 L N 0.987 122.246 121.223 0.059 0.000 2.439 47 L HA 0.231 4.531 4.340 -0.066 0.000 0.269 47 L C 0.800 177.602 176.870 -0.114 0.000 1.179 47 L CA 0.393 55.167 54.840 -0.111 0.000 0.828 47 L CB 0.524 42.468 42.059 -0.192 0.000 1.106 47 L HN 0.352 nan 8.230 nan 0.000 0.467 48 S N 2.161 117.768 115.700 -0.156 0.000 2.669 48 S HA 0.474 4.904 4.470 -0.066 0.000 0.315 48 S C -0.773 173.699 174.600 -0.212 0.000 1.106 48 S CA -0.603 57.510 58.200 -0.146 0.000 1.107 48 S CB 0.779 63.916 63.200 -0.105 0.000 0.990 48 S HN 0.268 nan 8.310 nan 0.000 0.471 49 V N 4.978 124.730 119.914 -0.271 0.000 2.328 49 V HA 0.451 4.532 4.120 -0.066 0.000 0.278 49 V C -0.123 175.745 176.094 -0.376 0.000 1.021 49 V CA -0.571 61.458 62.300 -0.452 0.000 0.838 49 V CB 1.386 32.828 31.823 -0.635 0.000 0.999 49 V HN 0.845 nan 8.190 nan 0.000 0.447 50 S N 5.216 120.772 115.700 -0.240 0.000 2.475 50 S HA 0.435 4.865 4.470 -0.066 0.000 0.249 50 S C -0.226 174.449 174.600 0.125 0.000 1.298 50 S CA -0.393 57.765 58.200 -0.070 0.000 1.125 50 S CB 0.093 63.280 63.200 -0.023 0.000 1.054 50 S HN 0.645 nan 8.310 nan 0.000 0.484 51 Y N 1.794 122.074 120.300 -0.032 0.000 2.555 51 Y HA 0.119 4.631 4.550 -0.063 0.000 0.259 51 Y C 1.730 177.624 175.900 -0.011 0.000 1.179 51 Y CA -1.640 56.443 58.100 -0.029 0.000 1.230 51 Y CB -0.425 38.011 38.460 -0.040 0.000 1.146 51 Y HN 0.585 nan 8.280 nan 0.000 0.526 52 D N -0.686 119.792 120.400 0.130 0.000 2.178 52 D HA -0.175 4.426 4.640 -0.066 0.000 0.201 52 D C 0.892 177.234 176.300 0.069 0.000 0.980 52 D CA 1.005 55.050 54.000 0.075 0.000 0.842 52 D CB 0.074 40.897 40.800 0.039 0.000 0.948 52 D HN 0.242 nan 8.370 nan 0.000 0.472 53 Q N 0.423 120.269 119.800 0.076 0.000 2.222 53 Q HA 0.328 4.629 4.340 -0.066 0.000 0.206 53 Q C 0.053 176.106 176.000 0.087 0.000 0.877 53 Q CA -0.254 55.590 55.803 0.067 0.000 0.958 53 Q CB 0.699 29.469 28.738 0.053 0.000 1.075 53 Q HN 0.309 nan 8.270 nan 0.000 0.483 54 A N 1.098 123.980 122.820 0.103 0.000 2.546 54 A HA 0.176 4.457 4.320 -0.066 0.000 0.243 54 A C 0.084 177.807 177.584 0.231 0.000 1.063 54 A CA 0.554 52.678 52.037 0.146 0.000 0.757 54 A CB 0.141 19.204 19.000 0.105 0.000 0.991 54 A HN 0.092 nan 8.150 nan 0.000 0.503 55 T N 2.983 117.717 114.554 0.299 0.000 2.963 55 T HA 0.420 4.730 4.350 -0.066 0.000 0.343 55 T C 0.327 175.135 174.700 0.179 0.000 1.146 55 T CA -0.047 62.174 62.100 0.202 0.000 1.016 55 T CB 0.326 69.270 68.868 0.126 0.000 1.046 55 T HN 0.905 nan 8.240 nan 0.000 0.496 56 S N 3.314 119.010 115.700 -0.008 0.000 2.580 56 S HA 0.489 4.919 4.470 -0.066 0.000 0.274 56 S C 0.903 175.375 174.600 -0.214 0.000 1.329 56 S CA -0.811 57.102 58.200 -0.477 0.000 1.036 56 S CB 0.909 63.834 63.200 -0.458 0.000 0.919 56 S HN 0.565 nan 8.310 nan 0.000 0.515 57 L N 0.906 121.995 121.223 -0.223 0.000 2.541 57 L HA 0.409 4.710 4.340 -0.066 0.000 0.187 57 L C 1.020 177.862 176.870 -0.047 0.000 1.098 57 L CA -0.053 54.731 54.840 -0.093 0.000 0.846 57 L CB -0.014 42.007 42.059 -0.064 0.000 1.151 57 L HN 0.893 nan 8.230 nan 0.000 0.492 58 R N -0.473 119.989 120.500 -0.063 0.000 2.728 58 R HA 0.560 4.860 4.340 -0.066 0.000 0.274 58 R C -1.596 174.644 176.300 -0.102 0.000 1.030 58 R CA -0.727 55.365 56.100 -0.013 0.000 0.876 58 R CB 1.882 32.162 30.300 -0.032 0.000 1.259 58 R HN -0.026 nan 8.270 nan 0.000 0.468 59 I N 1.671 122.151 120.570 -0.150 0.000 2.509 59 I HA 0.596 4.727 4.170 -0.066 0.000 0.293 59 I C -1.690 174.331 176.117 -0.161 0.000 1.020 59 I CA -1.414 59.717 61.300 -0.282 0.000 1.088 59 I CB 1.926 39.557 38.000 -0.615 0.000 1.267 59 I HN 0.697 nan 8.210 nan 0.000 0.430 60 L N 7.580 128.745 121.223 -0.097 0.000 2.445 60 L HA 0.544 4.845 4.340 -0.066 0.000 0.262 60 L C -1.531 175.349 176.870 0.017 0.000 0.974 60 L CA -0.375 54.436 54.840 -0.048 0.000 0.822 60 L CB 1.874 43.907 42.059 -0.044 0.000 1.339 60 L HN 0.617 nan 8.230 nan 0.000 0.409 61 N N 2.521 121.225 118.700 0.008 0.000 2.420 61 N HA 0.199 4.899 4.740 -0.066 0.000 0.249 61 N C -0.321 175.193 175.510 0.006 0.000 1.033 61 N CA -0.264 52.815 53.050 0.048 0.000 0.944 61 N CB 0.763 39.263 38.487 0.022 0.000 1.113 61 N HN 0.800 nan 8.380 nan 0.000 0.502 62 N N 2.979 121.685 118.700 0.010 0.000 2.268 62 N HA 0.161 4.862 4.740 -0.066 0.000 0.204 62 N C 1.041 176.417 175.510 -0.225 0.000 1.124 62 N CA 0.262 53.282 53.050 -0.050 0.000 0.838 62 N CB 0.053 38.556 38.487 0.027 0.000 0.994 62 N HN 0.648 nan 8.380 nan 0.000 0.489 63 G N -0.376 108.324 108.800 -0.167 0.000 2.199 63 G HA2 -0.346 3.574 3.960 -0.066 0.000 0.254 63 G HA3 -0.346 3.574 3.960 -0.066 0.000 0.254 63 G C 0.610 175.353 174.900 -0.262 0.000 0.982 63 G CA 0.691 45.640 45.100 -0.252 0.000 0.632 63 G HN 0.630 nan 8.290 nan 0.000 0.529 64 H N -0.335 118.823 119.070 0.145 0.000 2.927 64 H HA 0.673 5.230 4.556 0.001 0.000 0.255 64 H C 1.118 176.581 175.328 0.224 0.000 0.974 64 H CA 0.900 57.089 56.048 0.236 0.000 1.199 64 H CB 0.963 30.781 29.762 0.095 0.000 1.447 64 H HN 1.082 nan 8.280 nan 0.000 0.467 65 A N 0.468 123.409 122.820 0.201 0.000 2.428 65 A HA 0.443 4.723 4.320 -0.066 0.000 0.304 65 A C -1.876 175.819 177.584 0.186 0.000 1.085 65 A CA -0.837 51.271 52.037 0.119 0.000 0.605 65 A CB 0.117 19.081 19.000 -0.059 0.000 1.393 65 A HN 0.186 nan 8.150 nan 0.000 0.541 66 F N 0.188 120.244 119.950 0.177 0.000 2.495 66 F HA 0.791 5.266 4.527 -0.087 0.000 0.327 66 F C -0.426 175.387 175.800 0.023 0.000 1.103 66 F CA -0.795 57.220 58.000 0.025 0.000 0.949 66 F CB 1.293 40.242 39.000 -0.085 0.000 1.142 66 F HN 0.521 nan 8.300 nan 0.000 0.457 67 N N 1.725 120.458 118.700 0.055 0.000 2.314 67 N HA 0.613 5.314 4.740 -0.066 0.000 0.304 67 N C -1.729 173.673 175.510 -0.180 0.000 1.073 67 N CA -1.117 51.896 53.050 -0.062 0.000 0.822 67 N CB 2.771 41.237 38.487 -0.035 0.000 1.280 67 N HN 0.440 nan 8.380 nan 0.000 0.489 68 V N 1.946 121.594 119.914 -0.444 0.000 2.347 68 V HA 0.202 4.282 4.120 -0.066 0.000 0.280 68 V C -0.178 175.659 176.094 -0.428 0.000 1.021 68 V CA -0.466 61.463 62.300 -0.618 0.000 0.847 68 V CB 0.854 31.937 31.823 -1.234 0.000 0.990 68 V HN 0.669 nan 8.190 nan 0.000 0.444 69 E N 4.045 124.063 120.200 -0.303 0.000 2.242 69 E HA 0.623 4.934 4.350 -0.066 0.000 0.275 69 E C -1.320 175.124 176.600 -0.260 0.000 1.002 69 E CA -0.348 55.968 56.400 -0.141 0.000 0.841 69 E CB 1.690 31.335 29.700 -0.091 0.000 1.109 69 E HN 0.487 nan 8.360 nan 0.000 0.394 70 F N 0.438 120.372 119.950 -0.026 0.000 2.579 70 F HA 0.173 4.661 4.527 -0.065 0.000 0.324 70 F C 0.320 176.138 175.800 0.029 0.000 1.058 70 F CA -1.003 57.005 58.000 0.013 0.000 0.944 70 F CB 1.310 40.312 39.000 0.004 0.000 1.245 70 F HN 0.291 nan 8.300 nan 0.000 0.477 71 D N 1.977 122.511 120.400 0.225 0.000 2.338 71 D HA 0.034 4.634 4.640 -0.066 0.000 0.255 71 D C -0.131 176.283 176.300 0.190 0.000 1.237 71 D CA 0.148 54.243 54.000 0.159 0.000 0.883 71 D CB 0.594 41.465 40.800 0.117 0.000 1.087 71 D HN 0.606 nan 8.370 nan 0.000 0.485 72 D N 1.131 121.658 120.400 0.212 0.000 2.501 72 D HA -0.067 4.533 4.640 -0.066 0.000 0.226 72 D C 1.020 177.489 176.300 0.281 0.000 1.198 72 D CA -0.247 53.909 54.000 0.260 0.000 0.830 72 D CB -0.180 40.891 40.800 0.451 0.000 1.014 72 D HN 0.198 nan 8.370 nan 0.000 0.496 73 S N -1.056 114.760 115.700 0.194 0.000 2.481 73 S HA -0.020 4.411 4.470 -0.066 0.000 0.231 73 S C 0.810 175.491 174.600 0.134 0.000 0.996 73 S CA 0.273 58.575 58.200 0.170 0.000 0.942 73 S CB -0.079 63.190 63.200 0.115 0.000 0.768 73 S HN 0.325 nan 8.310 nan 0.000 0.520 74 Q N -0.262 119.599 119.800 0.101 0.000 2.615 74 Q HA 0.344 4.645 4.340 -0.066 0.000 0.298 74 Q C -1.732 174.281 176.000 0.023 0.000 1.023 74 Q CA -0.940 54.897 55.803 0.057 0.000 0.768 74 Q CB 1.034 29.802 28.738 0.049 0.000 1.500 74 Q HN 0.013 nan 8.270 nan 0.000 0.441 75 D N 1.413 121.811 120.400 -0.004 0.000 2.767 75 D HA 0.052 4.652 4.640 -0.066 0.000 0.231 75 D C 0.317 176.621 176.300 0.006 0.000 1.105 75 D CA 0.477 54.462 54.000 -0.026 0.000 1.024 75 D CB 0.247 41.025 40.800 -0.037 0.000 1.123 75 D HN 0.275 nan 8.370 nan 0.000 0.470 76 K N 0.167 120.581 120.400 0.024 0.000 2.076 76 K HA 0.109 4.389 4.320 -0.066 0.000 0.204 76 K C 0.742 177.374 176.600 0.055 0.000 1.051 76 K CA 0.594 56.908 56.287 0.046 0.000 0.949 76 K CB 0.445 32.986 32.500 0.068 0.000 0.726 76 K HN 0.124 nan 8.250 nan 0.000 0.443 77 A N 1.440 124.284 122.820 0.040 0.000 2.385 77 A HA 0.504 4.784 4.320 -0.066 0.000 0.290 77 A C -0.608 177.057 177.584 0.134 0.000 1.094 77 A CA -0.743 51.349 52.037 0.091 0.000 0.729 77 A CB 1.081 19.998 19.000 -0.138 0.000 1.194 77 A HN 0.010 nan 8.150 nan 0.000 0.442 78 V N 0.128 120.166 119.914 0.208 0.000 3.141 78 V HA 0.930 5.011 4.120 -0.066 0.000 0.312 78 V C -1.194 174.956 176.094 0.093 0.000 1.157 78 V CA -1.019 61.367 62.300 0.143 0.000 1.041 78 V CB 1.778 33.612 31.823 0.019 0.000 1.071 78 V HN 1.064 nan 8.190 nan 0.000 0.441 79 L N 1.702 122.913 121.223 -0.019 0.000 2.385 79 L HA 0.839 5.140 4.340 -0.066 0.000 0.273 79 L C -0.374 176.410 176.870 -0.144 0.000 0.990 79 L CA 0.035 54.740 54.840 -0.225 0.000 0.821 79 L CB 1.544 43.239 42.059 -0.607 0.000 1.279 79 L HN 0.969 nan 8.230 nan 0.000 0.412 80 K N 2.510 122.816 120.400 -0.157 0.000 2.430 80 K HA 0.864 5.144 4.320 -0.066 0.000 0.268 80 K C -0.304 176.216 176.600 -0.132 0.000 1.043 80 K CA -0.579 55.651 56.287 -0.095 0.000 0.899 80 K CB 1.808 34.272 32.500 -0.061 0.000 1.472 80 K HN 0.885 nan 8.250 nan 0.000 0.451 81 G N 0.085 108.832 108.800 -0.088 0.000 2.562 81 G HA2 0.045 3.965 3.960 -0.066 0.000 0.250 81 G HA3 0.045 3.965 3.960 -0.066 0.000 0.250 81 G C 0.498 175.332 174.900 -0.111 0.000 1.269 81 G CA 0.085 45.138 45.100 -0.077 0.000 0.919 81 G HN 1.343 nan 8.290 nan 0.000 0.574 82 G N -0.662 108.096 108.800 -0.069 0.000 2.596 82 G HA2 -0.053 3.867 3.960 -0.066 0.000 0.295 82 G HA3 -0.053 3.867 3.960 -0.066 0.000 0.295 82 G C -0.393 174.503 174.900 -0.008 0.000 1.240 82 G CA 1.757 46.816 45.100 -0.068 0.000 0.985 82 G HN 1.580 nan 8.290 nan 0.000 0.555 83 P HA 0.270 nan 4.420 nan 0.000 0.261 83 P C 0.656 177.927 177.300 -0.048 0.000 1.268 83 P CA 0.112 63.209 63.100 -0.005 0.000 0.833 83 P CB 0.024 31.739 31.700 0.025 0.000 1.231 84 L N 0.360 121.519 121.223 -0.106 0.000 2.395 84 L HA 0.362 4.663 4.340 -0.066 0.000 0.269 84 L C 0.290 177.181 176.870 0.036 0.000 1.133 84 L CA -0.185 54.615 54.840 -0.067 0.000 0.812 84 L CB 0.265 42.201 42.059 -0.206 0.000 1.125 84 L HN -0.236 nan 8.230 nan 0.000 0.452 85 D N 1.538 122.011 120.400 0.123 0.000 2.391 85 D HA 0.591 5.191 4.640 -0.066 0.000 0.245 85 D C 0.300 176.656 176.300 0.093 0.000 1.069 85 D CA 0.435 54.479 54.000 0.074 0.000 0.831 85 D CB 1.939 42.769 40.800 0.050 0.000 1.204 85 D HN 0.771 nan 8.370 nan 0.000 0.503 86 G N 1.707 110.521 108.800 0.023 0.000 2.728 86 G HA2 -0.139 3.782 3.960 -0.066 0.000 0.294 86 G HA3 -0.139 3.782 3.960 -0.066 0.000 0.294 86 G C -0.507 174.395 174.900 0.003 0.000 1.342 86 G CA -0.820 44.253 45.100 -0.046 0.000 0.866 86 G HN 0.458 nan 8.290 nan 0.000 0.534 87 T N 0.837 115.327 114.554 -0.107 0.000 2.795 87 T HA 0.610 4.920 4.350 -0.066 0.000 0.282 87 T C -0.934 173.660 174.700 -0.177 0.000 0.980 87 T CA 0.054 62.111 62.100 -0.072 0.000 1.012 87 T CB 1.147 69.946 68.868 -0.115 0.000 0.936 87 T HN 0.488 nan 8.240 nan 0.000 0.457 88 Y N 1.632 121.821 120.300 -0.185 0.000 2.341 88 Y HA 0.465 4.975 4.550 -0.067 0.000 0.338 88 Y C 0.796 176.581 175.900 -0.192 0.000 0.965 88 Y CA -1.041 56.941 58.100 -0.197 0.000 1.108 88 Y CB 1.223 39.604 38.460 -0.130 0.000 1.180 88 Y HN 0.367 nan 8.280 nan 0.000 0.458 89 R N 2.548 122.841 120.500 -0.345 0.000 2.308 89 R HA 0.353 4.654 4.340 -0.066 0.000 0.305 89 R C -0.936 175.267 176.300 -0.161 0.000 1.053 89 R CA -1.037 54.856 56.100 -0.345 0.000 0.957 89 R CB 0.912 30.766 30.300 -0.744 0.000 1.022 89 R HN 0.571 nan 8.270 nan 0.000 0.461 90 L N 4.816 125.984 121.223 -0.092 0.000 2.410 90 L HA 0.110 4.411 4.340 -0.066 0.000 0.273 90 L C 0.497 177.287 176.870 -0.134 0.000 1.144 90 L CA 0.829 55.453 54.840 -0.360 0.000 0.863 90 L CB 0.623 42.298 42.059 -0.640 0.000 1.140 90 L HN 0.797 nan 8.230 nan 0.000 0.463 91 I N 2.590 123.151 120.570 -0.013 0.000 3.718 91 I HA 0.194 4.325 4.170 -0.066 0.000 0.297 91 I C -0.309 175.901 176.117 0.155 0.000 1.220 91 I CA 0.044 61.439 61.300 0.159 0.000 1.381 91 I CB 0.300 38.436 38.000 0.226 0.000 1.238 91 I HN 0.888 nan 8.210 nan 0.000 0.448 92 Q N 0.503 120.360 119.800 0.095 0.000 2.633 92 Q HA 0.395 4.695 4.340 -0.066 0.000 0.289 92 Q C -1.298 174.803 176.000 0.169 0.000 0.940 92 Q CA -0.805 55.101 55.803 0.172 0.000 0.785 92 Q CB 1.415 30.194 28.738 0.069 0.000 1.467 92 Q HN 0.163 nan 8.270 nan 0.000 0.401 93 F N -1.064 118.967 119.950 0.135 0.000 2.599 93 F HA 0.918 5.410 4.527 -0.059 0.000 0.311 93 F C -0.960 174.777 175.800 -0.105 0.000 1.076 93 F CA -0.580 57.376 58.000 -0.073 0.000 0.937 93 F CB 1.934 40.873 39.000 -0.103 0.000 1.282 93 F HN 0.869 nan 8.300 nan 0.000 0.460 94 H N -0.272 118.820 119.070 0.038 0.000 2.960 94 H HA 0.626 5.146 4.556 -0.060 0.000 0.323 94 H C -2.253 172.853 175.328 -0.369 0.000 1.326 94 H CA -1.083 54.840 56.048 -0.209 0.000 1.124 94 H CB 1.817 31.485 29.762 -0.158 0.000 1.853 94 H HN 0.662 nan 8.280 nan 0.000 0.536 95 F N -0.169 119.688 119.950 -0.155 0.000 2.598 95 F HA 0.485 4.968 4.527 -0.073 0.000 0.327 95 F C 0.160 175.969 175.800 0.015 0.000 1.057 95 F CA -0.651 57.358 58.000 0.014 0.000 0.957 95 F CB 1.907 40.982 39.000 0.126 0.000 1.278 95 F HN 0.410 nan 8.300 nan 0.000 0.484 96 H N 0.130 119.542 119.070 0.570 0.000 2.667 96 H HA 0.345 4.864 4.556 -0.061 0.000 0.353 96 H C -1.502 174.167 175.328 0.568 0.000 1.072 96 H CA -0.898 55.357 56.048 0.346 0.000 1.214 96 H CB 2.045 31.982 29.762 0.291 0.000 1.600 96 H HN 0.806 nan 8.280 nan 0.000 0.527 97 W N 1.584 123.140 121.300 0.427 0.000 3.042 97 W HA 0.691 5.300 4.660 -0.084 0.000 0.342 97 W C -0.769 175.977 176.519 0.379 0.000 1.240 97 W CA -1.336 56.230 57.345 0.368 0.000 1.166 97 W CB 0.510 30.217 29.460 0.412 0.000 1.469 97 W HN 0.688 nan 8.180 nan 0.000 0.579 98 G N -0.248 108.848 108.800 0.493 0.000 2.601 98 G HA2 0.430 4.350 3.960 -0.066 0.000 0.317 98 G HA3 0.430 4.350 3.960 -0.066 0.000 0.317 98 G C 0.159 175.301 174.900 0.403 0.000 1.246 98 G CA -0.451 44.895 45.100 0.410 0.000 1.012 98 G HN 0.919 nan 8.290 nan 0.000 0.494 99 S N -1.416 114.473 115.700 0.315 0.000 2.558 99 S HA 0.317 4.747 4.470 -0.066 0.000 0.217 99 S C 0.580 175.292 174.600 0.187 0.000 0.975 99 S CA -0.021 58.328 58.200 0.248 0.000 0.912 99 S CB -0.298 63.025 63.200 0.205 0.000 0.776 99 S HN 0.306 nan 8.310 nan 0.000 0.526 100 L N 0.632 121.960 121.223 0.175 0.000 2.393 100 L HA 0.471 4.771 4.340 -0.066 0.000 0.260 100 L C -0.138 176.790 176.870 0.096 0.000 1.002 100 L CA -0.899 54.009 54.840 0.114 0.000 0.818 100 L CB 1.731 43.847 42.059 0.094 0.000 1.369 100 L HN -0.173 nan 8.230 nan 0.000 0.412 101 D N 1.408 121.843 120.400 0.059 0.000 2.218 101 D HA -0.091 4.510 4.640 -0.066 0.000 0.204 101 D C 1.690 178.000 176.300 0.016 0.000 0.976 101 D CA 1.349 55.374 54.000 0.041 0.000 0.853 101 D CB 0.129 40.941 40.800 0.020 0.000 0.939 101 D HN 0.804 nan 8.370 nan 0.000 0.481 102 G N -0.082 108.716 108.800 -0.003 0.000 3.124 102 G HA2 0.028 3.949 3.960 -0.066 0.000 0.212 102 G HA3 0.028 3.949 3.960 -0.066 0.000 0.212 102 G C 0.336 175.180 174.900 -0.092 0.000 1.181 102 G CA -0.064 45.005 45.100 -0.051 0.000 0.803 102 G HN 0.359 nan 8.290 nan 0.000 0.529 103 Q N -3.405 116.346 119.800 -0.082 0.000 2.575 103 Q HA 0.596 4.897 4.340 -0.066 0.000 0.290 103 Q C 0.072 175.936 176.000 -0.227 0.000 0.963 103 Q CA -0.516 55.142 55.803 -0.242 0.000 0.783 103 Q CB 1.442 30.065 28.738 -0.192 0.000 1.467 103 Q HN 0.387 nan 8.270 nan 0.000 0.402 104 G N 0.635 109.070 108.800 -0.607 0.000 3.345 104 G HA2 -0.164 3.756 3.960 -0.066 0.000 0.199 104 G HA3 -0.164 3.756 3.960 -0.066 0.000 0.199 104 G C 0.060 174.866 174.900 -0.156 0.000 1.057 104 G CA 0.050 44.975 45.100 -0.291 0.000 0.865 104 G HN 1.178 nan 8.290 nan 0.000 0.449 105 S N 0.584 116.240 115.700 -0.074 0.000 2.593 105 S HA 0.556 4.987 4.470 -0.066 0.000 0.269 105 S C 0.834 175.470 174.600 0.060 0.000 1.334 105 S CA 0.694 59.006 58.200 0.185 0.000 1.015 105 S CB 1.994 65.450 63.200 0.427 0.000 0.912 105 S HN 0.400 nan 8.310 nan 0.000 0.541 106 E N 0.640 120.971 120.200 0.218 0.000 2.099 106 E HA 0.040 4.350 4.350 -0.066 0.000 0.191 106 E C -0.118 176.478 176.600 -0.007 0.000 0.962 106 E CA 0.465 56.933 56.400 0.113 0.000 0.826 106 E CB -0.107 29.623 29.700 0.050 0.000 0.788 106 E HN 0.770 nan 8.360 nan 0.000 0.461 107 H N 0.588 119.781 119.070 0.204 0.000 2.551 107 H HA 0.172 4.688 4.556 -0.066 0.000 0.358 107 H C 0.042 175.530 175.328 0.267 0.000 1.151 107 H CA 0.344 56.509 56.048 0.195 0.000 1.374 107 H CB 1.083 31.002 29.762 0.261 0.000 1.473 107 H HN 0.000 nan 8.280 nan 0.000 0.574 108 T N -1.036 113.626 114.554 0.180 0.000 2.916 108 T HA 0.604 4.915 4.350 -0.066 0.000 0.292 108 T C -0.869 173.789 174.700 -0.070 0.000 1.055 108 T CA -1.009 61.089 62.100 -0.004 0.000 1.009 108 T CB 1.235 70.055 68.868 -0.080 0.000 1.118 108 T HN 0.270 nan 8.240 nan 0.000 0.497 109 V N 2.438 122.250 119.914 -0.169 0.000 2.350 109 V HA 0.361 4.441 4.120 -0.066 0.000 0.285 109 V C -0.519 175.479 176.094 -0.159 0.000 1.014 109 V CA -0.570 61.610 62.300 -0.200 0.000 0.831 109 V CB 0.732 32.472 31.823 -0.138 0.000 1.000 109 V HN 1.119 nan 8.190 nan 0.000 0.433 110 D N 4.842 125.152 120.400 -0.149 0.000 2.723 110 D HA -0.172 4.428 4.640 -0.066 0.000 0.236 110 D C 1.036 177.282 176.300 -0.091 0.000 1.138 110 D CA 0.892 54.838 54.000 -0.090 0.000 0.676 110 D CB -0.490 40.281 40.800 -0.048 0.000 1.069 110 D HN 0.823 nan 8.370 nan 0.000 0.430 111 K N -2.671 117.665 120.400 -0.105 0.000 3.547 111 K HA -0.268 4.013 4.320 -0.066 0.000 0.309 111 K C 0.582 177.099 176.600 -0.139 0.000 1.324 111 K CA 1.412 57.638 56.287 -0.102 0.000 0.988 111 K CB -1.306 31.149 32.500 -0.075 0.000 1.261 111 K HN 0.608 nan 8.250 nan 0.000 0.444 112 K N 2.468 122.757 120.400 -0.185 0.000 2.339 112 K HA 0.133 4.413 4.320 -0.066 0.000 0.286 112 K C -0.423 175.967 176.600 -0.349 0.000 1.050 112 K CA 0.042 56.160 56.287 -0.281 0.000 0.956 112 K CB 0.544 32.832 32.500 -0.353 0.000 0.990 112 K HN -0.023 nan 8.250 nan 0.000 0.475 113 K N 3.530 123.730 120.400 -0.334 0.000 2.156 113 K HA 0.201 4.481 4.320 -0.066 0.000 0.271 113 K C -0.875 175.515 176.600 -0.349 0.000 0.995 113 K CA -0.630 55.482 56.287 -0.291 0.000 0.890 113 K CB 0.949 33.275 32.500 -0.290 0.000 1.073 113 K HN 0.407 nan 8.250 nan 0.000 0.454 114 Y N -0.205 119.996 120.300 -0.164 0.000 2.480 114 Y HA 0.209 4.719 4.550 -0.067 0.000 0.323 114 Y C 1.392 177.290 175.900 -0.003 0.000 1.267 114 Y CA -0.260 57.800 58.100 -0.066 0.000 1.336 114 Y CB 1.163 39.631 38.460 0.012 0.000 1.361 114 Y HN 0.738 nan 8.280 nan 0.000 0.518 115 A N 0.789 123.746 122.820 0.229 0.000 1.969 115 A HA 0.326 4.607 4.320 -0.066 0.000 0.218 115 A C 0.787 178.524 177.584 0.255 0.000 1.169 115 A CA 1.736 53.875 52.037 0.171 0.000 0.635 115 A CB -0.565 18.512 19.000 0.128 0.000 0.810 115 A HN 0.755 nan 8.150 nan 0.000 0.445 116 A N -1.863 121.161 122.820 0.340 0.000 2.564 116 A HA 0.670 4.950 4.320 -0.066 0.000 0.291 116 A C -1.049 176.814 177.584 0.466 0.000 1.102 116 A CA -0.178 52.134 52.037 0.457 0.000 0.660 116 A CB 0.710 20.029 19.000 0.530 0.000 1.283 116 A HN 0.224 nan 8.150 nan 0.000 0.430 117 E N -0.063 120.424 120.200 0.479 0.000 2.291 117 E HA 0.489 4.800 4.350 -0.066 0.000 0.276 117 E C -2.044 174.639 176.600 0.139 0.000 0.896 117 E CA -0.635 55.947 56.400 0.304 0.000 0.774 117 E CB 1.720 31.586 29.700 0.277 0.000 1.227 117 E HN 0.753 nan 8.360 nan 0.000 0.413 118 L N 4.755 125.997 121.223 0.033 0.000 2.289 118 L HA 0.417 4.718 4.340 -0.066 0.000 0.285 118 L C -1.450 175.326 176.870 -0.157 0.000 1.049 118 L CA -0.037 54.616 54.840 -0.311 0.000 0.804 118 L CB 0.836 42.718 42.059 -0.295 0.000 1.195 118 L HN 0.630 nan 8.230 nan 0.000 0.428 119 H N 5.606 124.508 119.070 -0.279 0.000 2.587 119 H HA 0.449 4.965 4.556 -0.067 0.000 0.325 119 H C -0.986 174.198 175.328 -0.240 0.000 1.012 119 H CA -0.829 55.113 56.048 -0.177 0.000 1.213 119 H CB 1.341 30.990 29.762 -0.189 0.000 1.431 119 H HN 0.507 nan 8.280 nan 0.000 0.492 120 L N 4.756 126.003 121.223 0.041 0.000 2.259 120 L HA 0.230 4.531 4.340 -0.066 0.000 0.288 120 L C -0.383 176.450 176.870 -0.061 0.000 1.051 120 L CA -0.692 54.149 54.840 0.002 0.000 0.824 120 L CB 0.950 43.072 42.059 0.105 0.000 1.206 120 L HN 0.377 nan 8.230 nan 0.000 0.429 121 V N 2.936 122.785 119.914 -0.108 0.000 2.432 121 V HA 0.250 4.331 4.120 -0.066 0.000 0.271 121 V C -0.313 175.682 176.094 -0.165 0.000 1.046 121 V CA -0.499 61.788 62.300 -0.023 0.000 0.945 121 V CB 0.424 32.332 31.823 0.142 0.000 0.992 121 V HN 0.606 nan 8.190 nan 0.000 0.471 122 H N 3.613 122.768 119.070 0.141 0.000 2.690 122 H HA 0.650 5.168 4.556 -0.063 0.000 0.368 122 H C -0.640 174.920 175.328 0.387 0.000 1.150 122 H CA -0.701 55.456 56.048 0.182 0.000 1.174 122 H CB 1.552 31.373 29.762 0.098 0.000 1.684 122 H HN 0.781 nan 8.280 nan 0.000 0.538 123 W N 1.016 122.555 121.300 0.399 0.000 2.761 123 W HA 0.424 5.044 4.660 -0.066 0.000 0.340 123 W C -0.650 175.914 176.519 0.074 0.000 1.072 123 W CA -0.944 56.585 57.345 0.306 0.000 1.215 123 W CB 0.910 30.564 29.460 0.323 0.000 1.420 123 W HN 0.450 nan 8.180 nan 0.000 0.519 124 N N 3.159 121.864 118.700 0.008 0.000 2.427 124 N HA -0.007 4.693 4.740 -0.066 0.000 0.269 124 N C 0.655 176.042 175.510 -0.205 0.000 1.235 124 N CA 0.560 53.228 53.050 -0.637 0.000 0.934 124 N CB 0.774 38.954 38.487 -0.511 0.000 1.121 124 N HN 0.529 nan 8.380 nan 0.000 0.480 128 Y N 1.860 122.211 120.300 0.084 0.000 2.468 128 Y HA 0.345 4.856 4.550 -0.066 0.000 0.268 128 Y C 1.813 177.783 175.900 0.117 0.000 1.177 128 Y CA 0.520 58.670 58.100 0.083 0.000 1.265 128 Y CB 0.781 39.273 38.460 0.054 0.000 1.103 128 Y HN 0.463 nan 8.280 nan 0.000 0.522 129 G N 0.864 109.846 108.800 0.304 0.000 3.163 129 G HA2 -0.399 3.521 3.960 -0.066 0.000 0.227 129 G HA3 -0.399 3.521 3.960 -0.066 0.000 0.227 129 G C 0.054 175.075 174.900 0.201 0.000 1.300 129 G CA 1.039 46.294 45.100 0.257 0.000 0.867 129 G HN 0.524 nan 8.290 nan 0.000 0.533 130 D N -1.923 118.421 120.400 -0.094 0.000 2.570 130 D HA 0.585 5.185 4.640 -0.066 0.000 0.244 130 D C 0.628 176.421 176.300 -0.845 0.000 1.178 130 D CA -0.360 53.292 54.000 -0.580 0.000 0.881 130 D CB 0.176 40.823 40.800 -0.255 0.000 1.453 130 D HN 0.235 nan 8.370 nan 0.000 0.447 131 F N 1.209 120.367 119.950 -1.320 0.000 2.126 131 F HA 0.026 4.515 4.527 -0.063 0.000 0.299 131 F C 2.148 177.708 175.800 -0.400 0.000 1.096 131 F CA 2.506 59.927 58.000 -0.964 0.000 1.255 131 F CB -0.493 38.024 39.000 -0.805 0.000 0.997 131 F HN 0.532 nan 8.300 nan 0.000 0.479 132 G N 0.465 109.088 108.800 -0.296 0.000 2.440 132 G HA2 -0.265 3.655 3.960 -0.066 0.000 0.218 132 G HA3 -0.265 3.655 3.960 -0.066 0.000 0.218 132 G C 1.767 176.499 174.900 -0.279 0.000 1.154 132 G CA 0.870 45.822 45.100 -0.246 0.000 0.767 132 G HN 0.233 nan 8.290 nan 0.000 0.552 133 K N 0.823 121.083 120.400 -0.234 0.000 2.155 133 K HA 0.152 4.433 4.320 -0.066 0.000 0.203 133 K C 2.857 179.275 176.600 -0.303 0.000 1.052 133 K CA 0.968 57.137 56.287 -0.198 0.000 0.948 133 K CB -0.589 31.865 32.500 -0.078 0.000 0.728 133 K HN 0.272 nan 8.250 nan 0.000 0.448 134 A N 1.656 124.309 122.820 -0.278 0.000 1.933 134 A HA -0.123 4.158 4.320 -0.066 0.000 0.218 134 A C 2.150 179.524 177.584 -0.350 0.000 1.175 134 A CA 1.792 53.683 52.037 -0.243 0.000 0.628 134 A CB -0.752 18.267 19.000 0.031 0.000 0.814 134 A HN 0.167 nan 8.150 nan 0.000 0.444 135 V N -2.800 116.837 119.914 -0.462 0.000 3.541 135 V HA -0.008 4.073 4.120 -0.066 0.000 0.272 135 V C 1.031 176.972 176.094 -0.256 0.000 1.215 135 V CA 1.496 63.572 62.300 -0.373 0.000 1.176 135 V CB -1.015 30.538 31.823 -0.449 0.000 0.854 135 V HN 0.617 nan 8.190 nan 0.000 0.496 136 Q N -0.245 119.388 119.800 -0.277 0.000 2.159 136 Q HA 0.335 4.636 4.340 -0.066 0.000 0.217 136 Q C -0.200 175.648 176.000 -0.253 0.000 0.818 136 Q CA -0.109 55.562 55.803 -0.219 0.000 1.008 136 Q CB 0.747 29.367 28.738 -0.197 0.000 1.148 136 Q HN 0.615 nan 8.270 nan 0.000 0.491 137 Q N 0.443 120.051 119.800 -0.319 0.000 2.377 137 Q HA 0.239 4.539 4.340 -0.066 0.000 0.271 137 Q C -1.984 173.929 176.000 -0.145 0.000 1.077 137 Q CA -2.048 53.560 55.803 -0.325 0.000 0.820 137 Q CB 1.771 30.055 28.738 -0.756 0.000 1.347 137 Q HN -0.087 nan 8.270 nan 0.000 0.444 138 P HA -0.142 nan 4.420 nan 0.000 0.220 138 P C 0.084 177.411 177.300 0.046 0.000 1.148 138 P CA 1.385 64.487 63.100 0.003 0.000 0.803 138 P CB 0.401 32.114 31.700 0.022 0.000 0.782 139 D N -1.546 118.913 120.400 0.099 0.000 2.696 139 D HA 0.166 4.766 4.640 -0.066 0.000 0.269 139 D C 1.532 178.015 176.300 0.305 0.000 1.319 139 D CA -0.540 53.575 54.000 0.192 0.000 0.826 139 D CB -0.898 40.034 40.800 0.221 0.000 1.086 139 D HN 0.017 nan 8.370 nan 0.000 0.481 140 G N 0.158 109.062 108.800 0.174 0.000 2.430 140 G HA2 0.133 4.054 3.960 -0.066 0.000 0.216 140 G HA3 0.133 4.054 3.960 -0.066 0.000 0.216 140 G C 0.601 175.682 174.900 0.302 0.000 1.146 140 G CA 0.297 45.513 45.100 0.193 0.000 0.793 140 G HN 0.296 nan 8.290 nan 0.000 0.537 141 L N -0.347 121.027 121.223 0.252 0.000 2.341 141 L HA 0.757 5.058 4.340 -0.066 0.000 0.267 141 L C -0.660 176.267 176.870 0.094 0.000 1.009 141 L CA -1.164 53.829 54.840 0.256 0.000 0.819 141 L CB 2.499 44.609 42.059 0.084 0.000 1.323 141 L HN 0.005 nan 8.230 nan 0.000 0.425 142 A N 1.908 124.718 122.820 -0.016 0.000 2.385 142 A HA 0.724 5.004 4.320 -0.066 0.000 0.290 142 A C -1.132 176.298 177.584 -0.255 0.000 1.094 142 A CA -0.422 51.388 52.037 -0.380 0.000 0.729 142 A CB 1.477 19.969 19.000 -0.846 0.000 1.194 142 A HN 0.334 nan 8.150 nan 0.000 0.442 143 V N 3.297 122.893 119.914 -0.530 0.000 2.417 143 V HA 0.399 4.479 4.120 -0.066 0.000 0.291 143 V C -0.493 175.424 176.094 -0.295 0.000 1.024 143 V CA -0.602 61.403 62.300 -0.490 0.000 0.861 143 V CB 1.465 32.584 31.823 -1.174 0.000 0.985 143 V HN 0.800 nan 8.190 nan 0.000 0.436 144 L N 5.229 126.434 121.223 -0.029 0.000 2.260 144 L HA 0.777 5.078 4.340 -0.066 0.000 0.289 144 L C 0.518 177.458 176.870 0.117 0.000 1.057 144 L CA 0.224 55.073 54.840 0.016 0.000 0.811 144 L CB 0.675 42.776 42.059 0.071 0.000 1.184 144 L HN 0.705 nan 8.230 nan 0.000 0.429 145 G N 6.326 115.218 108.800 0.154 0.000 2.372 145 G HA2 0.644 4.565 3.960 -0.066 0.000 0.323 145 G HA3 0.644 4.565 3.960 -0.066 0.000 0.323 145 G C -0.949 173.903 174.900 -0.081 0.000 1.152 145 G CA -0.428 44.786 45.100 0.190 0.000 0.906 145 G HN 0.588 nan 8.290 nan 0.000 0.460 146 I N 1.631 122.138 120.570 -0.105 0.000 2.499 146 I HA 0.298 4.428 4.170 -0.066 0.000 0.288 146 I C -0.832 175.201 176.117 -0.139 0.000 1.048 146 I CA -0.670 60.542 61.300 -0.147 0.000 1.062 146 I CB 2.088 40.072 38.000 -0.028 0.000 1.238 146 I HN 0.251 nan 8.210 nan 0.000 0.426 147 F N 6.013 125.937 119.950 -0.043 0.000 2.429 147 F HA 0.319 4.806 4.527 -0.066 0.000 0.348 147 F C 0.011 175.755 175.800 -0.094 0.000 1.109 147 F CA -0.322 57.569 58.000 -0.182 0.000 1.232 147 F CB 0.540 39.042 39.000 -0.830 0.000 1.157 147 F HN 0.165 nan 8.300 nan 0.000 0.564 148 L N 3.743 125.124 121.223 0.263 0.000 2.296 148 L HA 0.400 4.700 4.340 -0.066 0.000 0.286 148 L C -0.141 176.880 176.870 0.251 0.000 1.023 148 L CA -0.433 54.544 54.840 0.227 0.000 0.812 148 L CB 1.378 43.589 42.059 0.254 0.000 1.223 148 L HN 0.506 nan 8.230 nan 0.000 0.421 149 K N 2.299 122.823 120.400 0.207 0.000 2.207 149 K HA 0.647 4.927 4.320 -0.066 0.000 0.255 149 K C -1.181 175.489 176.600 0.116 0.000 0.941 149 K CA -0.726 55.701 56.287 0.233 0.000 0.825 149 K CB 1.732 34.376 32.500 0.240 0.000 1.119 149 K HN 0.313 nan 8.250 nan 0.000 0.430 150 V N 3.511 123.473 119.914 0.081 0.000 2.461 150 V HA 0.467 4.547 4.120 -0.066 0.000 0.275 150 V C 0.805 176.915 176.094 0.026 0.000 1.047 150 V CA 0.471 62.787 62.300 0.027 0.000 0.955 150 V CB 0.625 32.452 31.823 0.007 0.000 0.988 150 V HN 1.109 nan 8.190 nan 0.000 0.471 151 G N 3.724 112.532 108.800 0.013 0.000 2.947 151 G HA2 0.287 4.208 3.960 -0.066 0.000 0.115 151 G HA3 0.287 4.208 3.960 -0.066 0.000 0.115 151 G C -0.151 174.751 174.900 0.004 0.000 1.214 151 G CA 0.274 45.383 45.100 0.014 0.000 1.324 151 G HN 0.807 nan 8.290 nan 0.000 0.645 152 S N 0.472 116.179 115.700 0.010 0.000 2.617 152 S HA 0.691 5.122 4.470 -0.066 0.000 0.269 152 S C 0.550 175.154 174.600 0.005 0.000 1.292 152 S CA 0.414 58.618 58.200 0.006 0.000 1.010 152 S CB 1.398 64.605 63.200 0.011 0.000 0.944 152 S HN 1.781 nan 8.310 nan 0.000 0.536 153 A N 1.114 123.935 122.820 0.001 0.000 2.445 153 A HA 0.448 4.728 4.320 -0.066 0.000 0.242 153 A C 0.267 177.864 177.584 0.021 0.000 1.075 153 A CA -0.311 51.727 52.037 0.002 0.000 0.777 153 A CB -0.113 18.888 19.000 0.001 0.000 1.013 153 A HN 0.775 nan 8.150 nan 0.000 0.493 154 K N 2.715 123.136 120.400 0.034 0.000 2.334 154 K HA 0.467 4.747 4.320 -0.066 0.000 0.265 154 K C -2.330 174.317 176.600 0.078 0.000 1.039 154 K CA -2.181 54.142 56.287 0.061 0.000 0.920 154 K CB 1.182 33.733 32.500 0.086 0.000 1.160 154 K HN 0.274 nan 8.250 nan 0.000 0.451 155 P HA -0.142 nan 4.420 nan 0.000 0.216 155 P C 0.919 178.289 177.300 0.115 0.000 1.153 155 P CA 1.320 64.464 63.100 0.073 0.000 0.858 155 P CB 0.252 31.982 31.700 0.050 0.000 0.789 156 G N -0.712 108.161 108.800 0.122 0.000 2.498 156 G HA2 -0.212 3.709 3.960 -0.066 0.000 0.219 156 G HA3 -0.212 3.709 3.960 -0.066 0.000 0.219 156 G C 1.321 176.443 174.900 0.370 0.000 1.119 156 G CA 0.300 45.502 45.100 0.170 0.000 0.766 156 G HN 0.245 nan 8.290 nan 0.000 0.552 157 L N -0.340 121.071 121.223 0.313 0.000 2.477 157 L HA 0.296 4.597 4.340 -0.066 0.000 0.220 157 L C 2.497 179.540 176.870 0.288 0.000 1.106 157 L CA 0.958 56.017 54.840 0.364 0.000 0.851 157 L CB 0.006 42.216 42.059 0.251 0.000 0.994 157 L HN 0.153 nan 8.230 nan 0.000 0.462 158 Q N 0.451 120.382 119.800 0.219 0.000 2.135 158 Q HA -0.278 4.022 4.340 -0.066 0.000 0.204 158 Q C 2.235 178.350 176.000 0.191 0.000 0.981 158 Q CA 1.965 57.861 55.803 0.155 0.000 0.856 158 Q CB -0.220 28.584 28.738 0.109 0.000 0.902 158 Q HN 0.504 nan 8.270 nan 0.000 0.425 159 K N -1.064 119.520 120.400 0.306 0.000 2.097 159 K HA -0.110 4.170 4.320 -0.066 0.000 0.206 159 K C 1.750 178.575 176.600 0.375 0.000 1.049 159 K CA 1.329 57.825 56.287 0.347 0.000 0.933 159 K CB 0.056 32.834 32.500 0.464 0.000 0.717 159 K HN 0.135 nan 8.250 nan 0.000 0.442 160 V N 0.381 120.475 119.914 0.300 0.000 2.307 160 V HA -0.207 3.873 4.120 -0.066 0.000 0.245 160 V C 2.263 178.278 176.094 -0.131 0.000 1.045 160 V CA 1.386 63.681 62.300 -0.009 0.000 1.024 160 V CB -0.199 31.652 31.823 0.047 0.000 0.651 160 V HN 0.124 nan 8.190 nan 0.000 0.449 161 V N 0.418 120.328 119.914 -0.007 0.000 2.392 161 V HA -0.289 3.792 4.120 -0.066 0.000 0.249 161 V C 2.286 178.332 176.094 -0.080 0.000 1.059 161 V CA 2.270 64.541 62.300 -0.049 0.000 1.051 161 V CB -0.689 31.134 31.823 0.000 0.000 0.658 161 V HN 0.578 nan 8.190 nan 0.000 0.455 162 D N -0.653 119.737 120.400 -0.016 0.000 2.178 162 D HA -0.108 4.492 4.640 -0.066 0.000 0.202 162 D C 2.000 178.276 176.300 -0.041 0.000 0.974 162 D CA 1.139 55.133 54.000 -0.010 0.000 0.841 162 D CB -0.105 40.721 40.800 0.042 0.000 0.953 162 D HN 0.360 nan 8.370 nan 0.000 0.478 163 V N 0.868 120.745 119.914 -0.061 0.000 3.306 163 V HA -0.053 4.028 4.120 -0.066 0.000 0.264 163 V C 2.181 178.144 176.094 -0.219 0.000 1.149 163 V CA 0.428 62.666 62.300 -0.104 0.000 1.143 163 V CB -0.255 31.517 31.823 -0.083 0.000 0.767 163 V HN 0.161 nan 8.190 nan 0.000 0.476 164 L N -0.394 120.650 121.223 -0.298 0.000 2.129 164 L HA -0.197 4.103 4.340 -0.066 0.000 0.212 164 L C 2.272 179.009 176.870 -0.222 0.000 1.087 164 L CA 1.752 56.374 54.840 -0.363 0.000 0.757 164 L CB -0.744 41.053 42.059 -0.438 0.000 0.896 164 L HN 0.343 nan 8.230 nan 0.000 0.434 165 D N -0.266 120.045 120.400 -0.149 0.000 2.218 165 D HA -0.132 4.468 4.640 -0.066 0.000 0.204 165 D C 2.274 178.521 176.300 -0.088 0.000 0.976 165 D CA 1.640 55.580 54.000 -0.099 0.000 0.853 165 D CB 0.128 40.887 40.800 -0.069 0.000 0.939 165 D HN 0.394 nan 8.370 nan 0.000 0.481 166 S N 0.008 115.650 115.700 -0.096 0.000 2.558 166 S HA -0.018 4.413 4.470 -0.066 0.000 0.217 166 S C 1.482 176.029 174.600 -0.087 0.000 0.975 166 S CA -0.190 57.963 58.200 -0.077 0.000 0.912 166 S CB -0.348 62.815 63.200 -0.062 0.000 0.776 166 S HN 0.412 nan 8.310 nan 0.000 0.526 167 I N -2.256 118.241 120.570 -0.120 0.000 3.176 167 I HA 0.544 4.674 4.170 -0.066 0.000 0.339 167 I C 1.034 177.093 176.117 -0.095 0.000 1.505 167 I CA -0.783 60.451 61.300 -0.111 0.000 0.969 167 I CB 0.504 38.416 38.000 -0.147 0.000 1.636 167 I HN -0.082 nan 8.210 nan 0.000 0.523 168 K N 1.695 122.048 120.400 -0.078 0.000 2.063 168 K HA -0.063 4.218 4.320 -0.066 0.000 0.208 168 K C 0.854 177.434 176.600 -0.032 0.000 1.048 168 K CA 1.977 58.230 56.287 -0.058 0.000 0.928 168 K CB 0.036 32.509 32.500 -0.046 0.000 0.713 168 K HN 0.731 nan 8.250 nan 0.000 0.442 169 T N -1.718 112.819 114.554 -0.028 0.000 2.940 169 T HA 0.244 4.555 4.350 -0.066 0.000 0.288 169 T C -0.614 174.075 174.700 -0.019 0.000 1.033 169 T CA -1.125 60.966 62.100 -0.015 0.000 1.033 169 T CB 1.657 70.517 68.868 -0.014 0.000 1.079 169 T HN 0.074 nan 8.240 nan 0.000 0.496 170 K N 0.238 120.628 120.400 -0.016 0.000 2.491 170 K HA 0.264 4.544 4.320 -0.066 0.000 0.279 170 K C 1.423 177.994 176.600 -0.047 0.000 1.026 170 K CA 1.392 57.655 56.287 -0.040 0.000 1.070 170 K CB -0.700 31.765 32.500 -0.059 0.000 0.887 170 K HN 1.112 nan 8.250 nan 0.000 0.481 171 G N 3.132 111.903 108.800 -0.050 0.000 2.234 171 G HA2 -0.208 3.712 3.960 -0.066 0.000 0.235 171 G HA3 -0.208 3.712 3.960 -0.066 0.000 0.235 171 G C -0.254 174.622 174.900 -0.040 0.000 0.997 171 G CA -0.130 44.942 45.100 -0.046 0.000 0.623 171 G HN 0.554 nan 8.290 nan 0.000 0.514 172 K N 1.449 121.825 120.400 -0.039 0.000 2.295 172 K HA 0.589 4.870 4.320 -0.066 0.000 0.270 172 K C 0.489 177.060 176.600 -0.049 0.000 1.011 172 K CA 0.697 56.959 56.287 -0.043 0.000 0.953 172 K CB 1.424 33.897 32.500 -0.046 0.000 0.956 172 K HN 0.902 nan 8.250 nan 0.000 0.477 173 S N -0.765 114.905 115.700 -0.050 0.000 2.579 173 S HA 0.836 5.266 4.470 -0.066 0.000 0.272 173 S C -1.316 173.252 174.600 -0.053 0.000 1.141 173 S CA -1.021 57.145 58.200 -0.057 0.000 0.843 173 S CB 2.138 65.310 63.200 -0.047 0.000 1.122 173 S HN 0.642 nan 8.310 nan 0.000 0.468 174 A N 1.015 123.801 122.820 -0.057 0.000 2.515 174 A HA 0.702 4.982 4.320 -0.066 0.000 0.298 174 A C -1.259 176.332 177.584 0.012 0.000 1.059 174 A CA -0.835 51.186 52.037 -0.027 0.000 0.698 174 A CB 0.945 19.922 19.000 -0.038 0.000 1.289 174 A HN 0.808 nan 8.150 nan 0.000 0.404 175 D N 0.432 120.851 120.400 0.032 0.000 2.443 175 D HA 0.281 4.882 4.640 -0.066 0.000 0.239 175 D C -1.130 175.259 176.300 0.149 0.000 1.136 175 D CA 1.319 55.350 54.000 0.051 0.000 0.879 175 D CB 0.725 41.538 40.800 0.023 0.000 1.195 175 D HN 0.354 nan 8.370 nan 0.000 0.443 176 F N 1.657 121.553 119.950 -0.089 0.000 2.824 176 F HA 0.065 4.559 4.527 -0.054 0.000 0.368 176 F C -0.146 175.607 175.800 -0.079 0.000 1.398 176 F CA -0.520 57.424 58.000 -0.093 0.000 1.142 176 F CB 0.389 39.293 39.000 -0.160 0.000 1.997 176 F HN 0.101 nan 8.300 nan 0.000 0.598 177 T N -1.470 112.977 114.554 -0.178 0.000 2.902 177 T HA 0.354 4.664 4.350 -0.066 0.000 0.280 177 T C 0.475 175.061 174.700 -0.190 0.000 0.992 177 T CA -0.152 61.857 62.100 -0.151 0.000 1.015 177 T CB 1.228 70.052 68.868 -0.074 0.000 1.044 177 T HN 0.468 nan 8.240 nan 0.000 0.520 178 N N -1.352 117.292 118.700 -0.095 0.000 2.741 178 N HA -0.184 4.516 4.740 -0.066 0.000 0.250 178 N C -0.957 174.520 175.510 -0.055 0.000 1.115 178 N CA 0.523 53.537 53.050 -0.059 0.000 0.724 178 N CB -1.772 36.679 38.487 -0.060 0.000 1.090 178 N HN 0.642 nan 8.380 nan 0.000 0.558 179 F N 1.499 121.333 119.950 -0.195 0.000 2.404 179 F HA 0.340 4.833 4.527 -0.057 0.000 0.345 179 F C 0.229 176.109 175.800 0.134 0.000 1.110 179 F CA -0.952 56.986 58.000 -0.103 0.000 1.130 179 F CB 0.809 39.717 39.000 -0.153 0.000 1.129 179 F HN -0.046 nan 8.300 nan 0.000 0.500 180 D N 8.478 128.451 120.400 -0.711 0.000 2.412 180 D HA 0.237 4.837 4.640 -0.066 0.000 0.224 180 D C -1.737 174.245 176.300 -0.529 0.000 1.093 180 D CA -2.159 51.606 54.000 -0.391 0.000 0.850 180 D CB 1.762 42.413 40.800 -0.249 0.000 1.046 180 D HN 0.322 nan 8.370 nan 0.000 0.507 181 P HA -0.096 nan 4.420 nan 0.000 0.225 181 P C 1.105 178.473 177.300 0.113 0.000 1.148 181 P CA 0.402 63.573 63.100 0.118 0.000 0.779 181 P CB 0.491 32.211 31.700 0.034 0.000 0.780 182 R N -0.128 120.443 120.500 0.118 0.000 2.200 182 R HA -0.039 4.261 4.340 -0.066 0.000 0.234 182 R C 2.476 178.793 176.300 0.028 0.000 1.127 182 R CA 1.295 57.458 56.100 0.104 0.000 0.989 182 R CB -1.025 29.311 30.300 0.060 0.000 0.869 182 R HN 0.251 nan 8.270 nan 0.000 0.459 183 G N 0.178 108.962 108.800 -0.027 0.000 2.776 183 G HA2 -0.102 3.818 3.960 -0.066 0.000 0.209 183 G HA3 -0.102 3.818 3.960 -0.066 0.000 0.209 183 G C 1.096 176.035 174.900 0.064 0.000 1.145 183 G CA 0.184 45.280 45.100 -0.008 0.000 0.791 183 G HN 0.191 nan 8.290 nan 0.000 0.530 184 L N -0.068 121.203 121.223 0.080 0.000 2.693 184 L HA 0.391 4.691 4.340 -0.066 0.000 0.235 184 L C 0.500 177.406 176.870 0.060 0.000 1.127 184 L CA -0.258 54.641 54.840 0.099 0.000 0.914 184 L CB 0.198 42.300 42.059 0.071 0.000 1.193 184 L HN 0.027 nan 8.230 nan 0.000 0.502 185 L N 2.176 123.424 121.223 0.042 0.000 2.371 185 L HA 0.307 4.607 4.340 -0.066 0.000 0.272 185 L C -1.768 175.105 176.870 0.006 0.000 1.124 185 L CA -1.701 53.147 54.840 0.013 0.000 0.816 185 L CB 0.478 42.528 42.059 -0.015 0.000 1.129 185 L HN -0.132 nan 8.230 nan 0.000 0.448 186 P HA 0.048 nan 4.420 nan 0.000 0.289 186 P C 0.184 177.469 177.300 -0.024 0.000 1.299 186 P CA -0.417 62.679 63.100 -0.007 0.000 0.766 186 P CB 0.983 32.676 31.700 -0.012 0.000 1.226 187 E N -0.309 119.874 120.200 -0.028 0.000 2.046 187 E HA -0.068 4.243 4.350 -0.066 0.000 0.190 187 E C 0.620 177.188 176.600 -0.053 0.000 0.982 187 E CA 0.610 56.988 56.400 -0.037 0.000 0.800 187 E CB -0.045 29.635 29.700 -0.033 0.000 0.756 187 E HN 0.354 nan 8.360 nan 0.000 0.449 188 S N -0.551 115.107 115.700 -0.071 0.000 2.578 188 S HA 0.296 4.726 4.470 -0.066 0.000 0.283 188 S C 0.375 174.923 174.600 -0.086 0.000 1.195 188 S CA -0.698 57.447 58.200 -0.093 0.000 1.050 188 S CB 1.052 64.166 63.200 -0.143 0.000 1.012 188 S HN 0.307 nan 8.310 nan 0.000 0.511 189 L N 2.539 123.721 121.223 -0.068 0.000 2.818 189 L HA 0.321 4.621 4.340 -0.066 0.000 0.243 189 L C -0.263 176.638 176.870 0.052 0.000 1.185 189 L CA -0.271 54.559 54.840 -0.018 0.000 0.988 189 L CB -0.000 42.050 42.059 -0.014 0.000 1.292 189 L HN 0.537 nan 8.230 nan 0.000 0.519 190 D N 1.181 121.517 120.400 -0.106 0.000 2.443 190 D HA 0.243 4.844 4.640 -0.066 0.000 0.239 190 D C -0.409 175.791 176.300 -0.166 0.000 1.136 190 D CA 0.718 54.584 54.000 -0.223 0.000 0.879 190 D CB 0.772 41.206 40.800 -0.609 0.000 1.195 190 D HN 0.118 nan 8.370 nan 0.000 0.443 191 Y N -1.495 118.760 120.300 -0.076 0.000 2.705 191 Y HA 0.636 5.147 4.550 -0.065 0.000 0.332 191 Y C -1.417 174.480 175.900 -0.007 0.000 1.221 191 Y CA -1.451 56.599 58.100 -0.082 0.000 1.059 191 Y CB 1.105 39.564 38.460 -0.001 0.000 1.298 191 Y HN 0.233 nan 8.280 nan 0.000 0.459 192 W N 0.515 122.088 121.300 0.454 0.000 2.706 192 W HA 0.639 5.259 4.660 -0.067 0.000 0.346 192 W C -0.857 175.925 176.519 0.438 0.000 1.071 192 W CA -0.758 56.790 57.345 0.338 0.000 1.206 192 W CB 2.331 31.959 29.460 0.281 0.000 1.413 192 W HN 0.705 nan 8.180 nan 0.000 0.542 193 T N 2.388 117.308 114.554 0.611 0.000 2.956 193 T HA 0.646 4.956 4.350 -0.066 0.000 0.312 193 T C -1.751 173.209 174.700 0.433 0.000 1.151 193 T CA -0.230 62.138 62.100 0.446 0.000 1.024 193 T CB 1.286 70.362 68.868 0.347 0.000 1.140 193 T HN 0.327 nan 8.240 nan 0.000 0.473 194 Y N 1.986 122.426 120.300 0.234 0.000 2.624 194 Y HA 0.780 5.290 4.550 -0.067 0.000 0.334 194 Y C -3.274 172.758 175.900 0.220 0.000 1.155 194 Y CA -2.570 55.645 58.100 0.191 0.000 1.046 194 Y CB 0.732 39.291 38.460 0.164 0.000 1.316 194 Y HN 0.389 nan 8.280 nan 0.000 0.457 195 P HA 0.511 nan 4.420 nan 0.000 0.286 195 P C -0.469 176.904 177.300 0.123 0.000 1.269 195 P CA 0.356 63.485 63.100 0.049 0.000 0.787 195 P CB 1.978 33.742 31.700 0.107 0.000 0.920 196 G N 1.597 110.467 108.800 0.116 0.000 3.003 196 G HA2 0.664 4.584 3.960 -0.066 0.000 0.243 196 G HA3 0.664 4.584 3.960 -0.066 0.000 0.243 196 G C -0.928 174.152 174.900 0.300 0.000 1.176 196 G CA -0.351 44.941 45.100 0.320 0.000 0.812 196 G HN 0.657 nan 8.290 nan 0.000 0.584 197 S N -1.582 114.376 115.700 0.429 0.000 2.720 197 S HA 0.709 5.140 4.470 -0.066 0.000 0.287 197 S C -0.622 174.220 174.600 0.403 0.000 1.168 197 S CA -0.785 57.590 58.200 0.292 0.000 0.832 197 S CB 0.877 64.188 63.200 0.183 0.000 1.166 197 S HN 0.622 nan 8.310 nan 0.000 0.493 198 L N 1.493 122.841 121.223 0.209 0.000 2.461 198 L HA 0.285 4.586 4.340 -0.066 0.000 0.272 198 L C 1.652 178.648 176.870 0.210 0.000 1.197 198 L CA -0.004 54.960 54.840 0.205 0.000 0.836 198 L CB 0.649 42.736 42.059 0.046 0.000 1.105 198 L HN 1.085 nan 8.230 nan 0.000 0.477 199 T N -3.568 111.150 114.554 0.273 0.000 3.107 199 T HA 0.065 4.375 4.350 -0.066 0.000 0.249 199 T C 0.556 175.335 174.700 0.132 0.000 1.096 199 T CA 0.116 62.344 62.100 0.212 0.000 1.012 199 T CB -0.303 68.690 68.868 0.209 0.000 0.977 199 T HN 0.741 nan 8.240 nan 0.000 0.527 200 T N -1.263 113.216 114.554 -0.124 0.000 2.916 200 T HA 0.639 4.949 4.350 -0.066 0.000 0.292 200 T C -3.374 170.676 174.700 -1.083 0.000 1.055 200 T CA -2.513 59.147 62.100 -0.734 0.000 1.009 200 T CB 1.838 70.406 68.868 -0.498 0.000 1.118 200 T HN -0.251 nan 8.240 nan 0.000 0.497 201 P HA 0.130 nan 4.420 nan 0.000 0.266 201 P C -1.650 174.952 177.300 -1.163 0.000 1.193 201 P CA -1.072 60.858 63.100 -1.950 0.000 0.770 201 P CB 0.122 29.993 31.700 -3.048 0.000 0.836 202 P HA 0.022 nan 4.420 nan 0.000 0.247 202 P C 0.185 177.206 177.300 -0.464 0.000 1.225 202 P CA 0.408 63.053 63.100 -0.758 0.000 0.768 202 P CB -0.142 31.405 31.700 -0.255 0.000 1.020 203 L N -2.807 118.156 121.223 -0.433 0.000 3.843 203 L HA -0.207 4.094 4.340 -0.066 0.000 0.411 203 L C 0.421 177.252 176.870 -0.065 0.000 1.205 203 L CA 0.043 54.766 54.840 -0.195 0.000 0.945 203 L CB -2.356 39.616 42.059 -0.146 0.000 1.929 203 L HN 0.081 nan 8.230 nan 0.000 0.934 204 L N 0.814 121.994 121.223 -0.071 0.000 2.525 204 L HA -0.017 4.283 4.340 -0.066 0.000 0.278 204 L C 1.254 178.129 176.870 0.008 0.000 1.218 204 L CA 0.520 55.340 54.840 -0.033 0.000 0.878 204 L CB 0.116 42.137 42.059 -0.062 0.000 1.127 204 L HN 0.189 nan 8.230 nan 0.000 0.492 205 E N 2.653 122.864 120.200 0.019 0.000 2.122 205 E HA 0.117 4.428 4.350 -0.066 0.000 0.288 205 E C -0.085 176.528 176.600 0.022 0.000 1.260 205 E CA -0.277 56.152 56.400 0.048 0.000 1.344 205 E CB 0.117 29.851 29.700 0.056 0.000 1.337 205 E HN 0.649 nan 8.360 nan 0.000 0.484 206 C N 0.469 119.772 119.300 0.004 0.000 3.491 206 C HA 0.220 4.641 4.460 -0.066 0.000 0.298 206 C C 0.699 175.678 174.990 -0.018 0.000 1.424 206 C CA -0.549 58.458 59.018 -0.020 0.000 1.772 206 C CB -0.427 27.273 27.740 -0.066 0.000 2.447 206 C HN 0.244 nan 8.230 nan 0.000 0.670 207 V N 1.677 121.567 119.914 -0.039 0.000 2.427 207 V HA 0.389 4.470 4.120 -0.066 0.000 0.286 207 V C 0.158 176.130 176.094 -0.203 0.000 1.034 207 V CA 0.384 62.574 62.300 -0.183 0.000 0.893 207 V CB 1.561 33.137 31.823 -0.411 0.000 0.982 207 V HN 0.325 nan 8.190 nan 0.000 0.452 208 T N 4.628 119.022 114.554 -0.265 0.000 2.753 208 T HA 0.324 4.634 4.350 -0.066 0.000 0.297 208 T C -0.589 173.888 174.700 -0.371 0.000 0.981 208 T CA -0.067 61.892 62.100 -0.234 0.000 0.956 208 T CB 0.123 68.866 68.868 -0.208 0.000 0.936 208 T HN 0.572 nan 8.240 nan 0.000 0.463 209 W N 3.830 124.898 121.300 -0.386 0.000 2.315 209 W HA 0.568 5.186 4.660 -0.070 0.000 0.316 209 W C -0.006 176.376 176.519 -0.228 0.000 1.211 209 W CA -0.748 56.381 57.345 -0.360 0.000 1.201 209 W CB 0.584 29.692 29.460 -0.587 0.000 1.184 209 W HN 0.441 nan 8.180 nan 0.000 0.544 210 I N 4.727 125.329 120.570 0.054 0.000 2.466 210 I HA 0.205 4.335 4.170 -0.066 0.000 0.279 210 I C -0.811 175.377 176.117 0.119 0.000 1.033 210 I CA -0.908 60.395 61.300 0.005 0.000 1.123 210 I CB 0.844 38.674 38.000 -0.284 0.000 1.237 210 I HN -0.086 nan 8.210 nan 0.000 0.460 211 V N 6.919 126.987 119.914 0.256 0.000 2.370 211 V HA 0.361 4.441 4.120 -0.066 0.000 0.283 211 V C 0.386 176.657 176.094 0.294 0.000 1.023 211 V CA -0.604 61.814 62.300 0.196 0.000 0.857 211 V CB 1.602 33.534 31.823 0.181 0.000 0.985 211 V HN 0.498 nan 8.190 nan 0.000 0.443 212 L N 4.536 125.823 121.223 0.106 0.000 2.416 212 L HA 0.251 4.552 4.340 -0.066 0.000 0.272 212 L C 1.744 178.674 176.870 0.100 0.000 1.161 212 L CA -0.022 54.860 54.840 0.070 0.000 0.845 212 L CB 0.455 42.513 42.059 -0.002 0.000 1.119 212 L HN 0.724 nan 8.230 nan 0.000 0.464 213 K N 2.633 122.918 120.400 -0.192 0.000 2.057 213 K HA -0.118 4.162 4.320 -0.066 0.000 0.207 213 K C 0.669 177.255 176.600 -0.023 0.000 1.049 213 K CA 1.165 57.227 56.287 -0.375 0.000 0.931 213 K CB 0.216 32.143 32.500 -0.954 0.000 0.714 213 K HN 0.633 nan 8.250 nan 0.000 0.440 214 E N 1.768 121.921 120.200 -0.079 0.000 2.194 214 E HA 0.176 4.487 4.350 -0.066 0.000 0.284 214 E C -2.433 174.187 176.600 0.034 0.000 1.035 214 E CA -2.628 53.758 56.400 -0.023 0.000 0.836 214 E CB 1.218 30.872 29.700 -0.076 0.000 1.070 214 E HN 0.115 nan 8.360 nan 0.000 0.401 215 P HA 0.181 nan 4.420 nan 0.000 0.276 215 P C -0.601 176.729 177.300 0.049 0.000 1.252 215 P CA -0.254 62.863 63.100 0.029 0.000 0.802 215 P CB 0.555 32.234 31.700 -0.035 0.000 1.035 216 I N -2.919 117.691 120.570 0.067 0.000 2.707 216 I HA 0.599 4.730 4.170 -0.066 0.000 0.309 216 I C -0.468 175.699 176.117 0.084 0.000 1.001 216 I CA -0.666 60.677 61.300 0.072 0.000 1.129 216 I CB 1.977 40.029 38.000 0.087 0.000 1.308 216 I HN 0.027 nan 8.210 nan 0.000 0.466 217 S N 3.282 119.023 115.700 0.068 0.000 2.541 217 S HA 0.700 5.131 4.470 -0.066 0.000 0.283 217 S C -0.269 174.357 174.600 0.043 0.000 1.196 217 S CA -0.647 57.589 58.200 0.059 0.000 1.062 217 S CB 1.732 64.959 63.200 0.045 0.000 1.009 217 S HN 0.665 nan 8.310 nan 0.000 0.502 218 V N 0.246 120.171 119.914 0.018 0.000 3.007 218 V HA 0.853 4.934 4.120 -0.066 0.000 0.311 218 V C -0.027 176.036 176.094 -0.051 0.000 1.120 218 V CA -1.129 61.152 62.300 -0.030 0.000 0.980 218 V CB 1.569 33.336 31.823 -0.094 0.000 1.033 218 V HN 0.865 nan 8.190 nan 0.000 0.429 219 S N 1.842 117.501 115.700 -0.067 0.000 2.614 219 S HA 0.308 4.739 4.470 -0.066 0.000 0.265 219 S C 1.352 175.893 174.600 -0.098 0.000 1.303 219 S CA 0.105 58.268 58.200 -0.063 0.000 1.000 219 S CB 1.162 64.332 63.200 -0.050 0.000 0.935 219 S HN 1.749 nan 8.310 nan 0.000 0.551 220 S N 0.869 116.525 115.700 -0.073 0.000 2.382 220 S HA -0.171 4.260 4.470 -0.066 0.000 0.228 220 S C 1.371 175.907 174.600 -0.108 0.000 1.027 220 S CA 1.238 59.388 58.200 -0.082 0.000 0.991 220 S CB -0.801 62.371 63.200 -0.046 0.000 0.823 220 S HN 0.800 nan 8.310 nan 0.000 0.469 221 E N 1.733 121.878 120.200 -0.091 0.000 2.110 221 E HA -0.118 4.193 4.350 -0.066 0.000 0.193 221 E C 2.384 178.900 176.600 -0.141 0.000 0.988 221 E CA 1.408 57.753 56.400 -0.092 0.000 0.804 221 E CB -0.323 29.340 29.700 -0.062 0.000 0.745 221 E HN 0.667 nan 8.360 nan 0.000 0.458 222 Q N -0.127 119.565 119.800 -0.179 0.000 2.046 222 Q HA -0.104 4.197 4.340 -0.066 0.000 0.200 222 Q C 2.280 177.964 176.000 -0.527 0.000 0.975 222 Q CA 1.377 57.018 55.803 -0.270 0.000 0.836 222 Q CB -0.029 28.568 28.738 -0.235 0.000 0.896 222 Q HN 0.171 nan 8.270 nan 0.000 0.428 223 V N 1.190 120.775 119.914 -0.549 0.000 2.515 223 V HA -0.236 3.844 4.120 -0.066 0.000 0.250 223 V C 2.163 177.988 176.094 -0.448 0.000 1.058 223 V CA 1.319 63.176 62.300 -0.738 0.000 1.064 223 V CB -0.439 31.138 31.823 -0.411 0.000 0.675 223 V HN 0.352 nan 8.190 nan 0.000 0.461 224 L N -0.396 120.681 121.223 -0.244 0.000 2.127 224 L HA -0.207 4.093 4.340 -0.066 0.000 0.211 224 L C 2.528 179.337 176.870 -0.101 0.000 1.089 224 L CA 1.613 56.381 54.840 -0.120 0.000 0.757 224 L CB -0.493 41.520 42.059 -0.078 0.000 0.899 224 L HN 0.317 nan 8.230 nan 0.000 0.434 225 K N -1.011 119.308 120.400 -0.136 0.000 2.288 225 K HA -0.093 4.187 4.320 -0.066 0.000 0.201 225 K C 1.984 178.565 176.600 -0.032 0.000 1.048 225 K CA 0.812 57.052 56.287 -0.078 0.000 0.956 225 K CB -0.047 32.403 32.500 -0.083 0.000 0.746 225 K HN 0.120 nan 8.250 nan 0.000 0.461 226 F N 1.720 121.405 119.950 -0.441 0.000 2.146 226 F HA -0.067 4.428 4.527 -0.054 0.000 0.298 226 F C 2.018 177.590 175.800 -0.380 0.000 1.096 226 F CA 1.040 58.586 58.000 -0.757 0.000 1.275 226 F CB -0.563 37.529 39.000 -1.514 0.000 1.008 226 F HN -0.066 nan 8.300 nan 0.000 0.480 227 R N 0.233 120.763 120.500 0.051 0.000 2.328 227 R HA -0.082 4.219 4.340 -0.066 0.000 0.207 227 R C 1.503 177.882 176.300 0.133 0.000 1.056 227 R CA 0.627 56.868 56.100 0.235 0.000 1.016 227 R CB -0.277 30.135 30.300 0.186 0.000 0.872 227 R HN 0.279 nan 8.270 nan 0.000 0.471 228 K N 0.424 120.856 120.400 0.054 0.000 2.404 228 K HA 0.147 4.428 4.320 -0.066 0.000 0.194 228 K C 0.370 176.975 176.600 0.010 0.000 1.023 228 K CA 0.043 56.343 56.287 0.020 0.000 1.094 228 K CB 0.311 32.804 32.500 -0.013 0.000 0.841 228 K HN 0.089 nan 8.250 nan 0.000 0.523 229 L N 1.018 122.262 121.223 0.036 0.000 2.466 229 L HA 0.109 4.410 4.340 -0.066 0.000 0.257 229 L C 0.047 176.907 176.870 -0.016 0.000 1.189 229 L CA -0.192 54.660 54.840 0.021 0.000 0.813 229 L CB 0.507 42.627 42.059 0.103 0.000 1.118 229 L HN 0.120 nan 8.230 nan 0.000 0.471 230 N N -0.487 118.196 118.700 -0.028 0.000 2.269 230 N HA 0.274 4.974 4.740 -0.066 0.000 0.304 230 N C -0.093 175.414 175.510 -0.006 0.000 1.072 230 N CA -0.693 52.338 53.050 -0.032 0.000 0.802 230 N CB 1.816 40.311 38.487 0.013 0.000 1.348 230 N HN 0.352 nan 8.380 nan 0.000 0.484 231 F N 0.656 120.627 119.950 0.035 0.000 2.234 231 F HA -0.034 4.430 4.527 -0.105 0.000 0.296 231 F C 1.660 177.426 175.800 -0.056 0.000 1.089 231 F CA 0.351 58.342 58.000 -0.015 0.000 1.343 231 F CB -0.262 38.743 39.000 0.009 0.000 1.040 231 F HN 0.506 nan 8.300 nan 0.000 0.498 232 N N 0.785 119.591 118.700 0.177 0.000 2.399 232 N HA 0.156 4.856 4.740 -0.066 0.000 0.250 232 N C 0.451 175.975 175.510 0.025 0.000 1.272 232 N CA 0.402 53.495 53.050 0.073 0.000 0.928 232 N CB 0.790 39.319 38.487 0.070 0.000 1.158 232 N HN 0.120 nan 8.380 nan 0.000 0.463 233 G N -0.593 108.205 108.800 -0.004 0.000 2.547 233 G HA2 0.138 4.059 3.960 -0.066 0.000 0.291 233 G HA3 0.138 4.059 3.960 -0.066 0.000 0.291 233 G C -0.459 174.435 174.900 -0.010 0.000 1.211 233 G CA -0.593 44.496 45.100 -0.018 0.000 0.950 233 G HN 0.745 nan 8.290 nan 0.000 0.504 234 E N -0.940 119.251 120.200 -0.015 0.000 2.415 234 E HA 0.346 4.656 4.350 -0.066 0.000 0.262 234 E C 1.375 177.969 176.600 -0.010 0.000 1.038 234 E CA 0.956 57.349 56.400 -0.012 0.000 0.921 234 E CB 0.286 29.976 29.700 -0.016 0.000 0.950 234 E HN 0.968 nan 8.360 nan 0.000 0.438 235 G N 3.115 111.912 108.800 -0.006 0.000 2.205 235 G HA2 -0.299 3.621 3.960 -0.066 0.000 0.261 235 G HA3 -0.299 3.621 3.960 -0.066 0.000 0.261 235 G C 0.018 174.917 174.900 -0.001 0.000 0.980 235 G CA 0.618 45.715 45.100 -0.004 0.000 0.632 235 G HN 0.583 nan 8.290 nan 0.000 0.533 236 E N 0.652 120.853 120.200 0.002 0.000 2.232 236 E HA 0.505 4.816 4.350 -0.066 0.000 0.265 236 E C -2.479 174.132 176.600 0.019 0.000 1.001 236 E CA -2.157 54.248 56.400 0.008 0.000 0.870 236 E CB 1.012 30.715 29.700 0.006 0.000 1.175 236 E HN 0.096 nan 8.360 nan 0.000 0.407 237 P HA -0.043 nan 4.420 nan 0.000 0.268 237 P C -0.881 176.447 177.300 0.047 0.000 1.205 237 P CA 0.162 63.283 63.100 0.034 0.000 0.771 237 P CB 0.392 32.115 31.700 0.037 0.000 0.858 238 E N 2.630 122.858 120.200 0.047 0.000 2.299 238 E HA 0.038 4.349 4.350 -0.066 0.000 0.272 238 E C -0.738 175.912 176.600 0.084 0.000 1.043 238 E CA -0.110 56.325 56.400 0.057 0.000 0.895 238 E CB 0.230 29.955 29.700 0.042 0.000 1.011 238 E HN 0.351 nan 8.360 nan 0.000 0.432 239 E N 4.712 124.982 120.200 0.117 0.000 2.182 239 E HA 0.244 4.555 4.350 -0.066 0.000 0.258 239 E C -0.665 176.025 176.600 0.151 0.000 0.879 239 E CA -0.525 55.984 56.400 0.181 0.000 0.754 239 E CB 1.454 31.322 29.700 0.280 0.000 1.162 239 E HN 0.503 nan 8.360 nan 0.000 0.419 240 L N 3.254 124.535 121.223 0.097 0.000 2.499 240 L HA 0.120 4.420 4.340 -0.066 0.000 0.273 240 L C 0.547 177.273 176.870 -0.239 0.000 1.195 240 L CA 0.219 55.058 54.840 -0.002 0.000 0.882 240 L CB 0.247 42.339 42.059 0.055 0.000 1.133 240 L HN 0.564 nan 8.230 nan 0.000 0.483 241 M N 6.415 125.723 119.600 -0.487 0.000 2.455 241 M HA 0.329 4.770 4.480 -0.066 0.000 0.331 241 M C -0.781 175.274 176.300 -0.408 0.000 1.481 241 M CA -0.245 54.348 55.300 -1.178 0.000 1.362 241 M CB -0.116 32.074 32.600 -0.683 0.000 1.564 241 M HN 0.458 nan 8.290 nan 0.000 0.458 242 V N 1.058 120.767 119.914 -0.342 0.000 3.147 242 V HA 0.544 4.625 4.120 -0.066 0.000 0.306 242 V C -0.442 175.635 176.094 -0.028 0.000 1.209 242 V CA -0.993 61.271 62.300 -0.061 0.000 1.023 242 V CB 1.940 33.865 31.823 0.170 0.000 1.059 242 V HN 0.744 nan 8.190 nan 0.000 0.435 243 D N 2.062 122.476 120.400 0.022 0.000 2.723 243 D HA -0.150 4.450 4.640 -0.066 0.000 0.236 243 D C 0.287 176.375 176.300 -0.353 0.000 1.138 243 D CA 1.391 55.448 54.000 0.095 0.000 0.676 243 D CB -0.907 39.955 40.800 0.103 0.000 1.069 243 D HN 1.066 nan 8.370 nan 0.000 0.430 244 N N 0.473 118.894 118.700 -0.465 0.000 3.091 244 N HA 0.061 4.762 4.740 -0.066 0.000 0.301 244 N C 0.001 175.139 175.510 -0.620 0.000 1.325 244 N CA -0.481 51.884 53.050 -1.142 0.000 1.143 244 N CB -0.500 37.583 38.487 -0.673 0.000 1.450 244 N HN 0.452 nan 8.380 nan 0.000 0.542 245 W N -0.621 120.486 121.300 -0.323 0.000 2.781 245 W HA 0.552 5.172 4.660 -0.067 0.000 0.345 245 W C -0.563 176.083 176.519 0.212 0.000 1.085 245 W CA -1.109 56.265 57.345 0.049 0.000 1.198 245 W CB 0.787 30.284 29.460 0.062 0.000 1.423 245 W HN -0.131 nan 8.180 nan 0.000 0.532 246 R N 2.682 123.430 120.500 0.413 0.000 2.407 246 R HA 0.443 4.744 4.340 -0.066 0.000 0.303 246 R C -2.332 174.133 176.300 0.276 0.000 0.981 246 R CA -1.539 54.694 56.100 0.222 0.000 0.905 246 R CB 1.407 31.856 30.300 0.248 0.000 1.099 246 R HN 0.077 nan 8.270 nan 0.000 0.459 247 P HA 0.009 nan 4.420 nan 0.000 0.270 247 P C -1.086 176.263 177.300 0.082 0.000 1.223 247 P CA -0.071 63.163 63.100 0.222 0.000 0.785 247 P CB 0.674 32.415 31.700 0.069 0.000 0.923 248 A N 2.247 125.097 122.820 0.050 0.000 2.498 248 A HA 0.144 4.425 4.320 -0.066 0.000 0.239 248 A C 0.200 177.758 177.584 -0.044 0.000 1.068 248 A CA 0.208 52.221 52.037 -0.040 0.000 0.766 248 A CB -0.327 18.640 19.000 -0.055 0.000 1.003 248 A HN 0.404 nan 8.150 nan 0.000 0.497 249 Q N 0.812 120.574 119.800 -0.063 0.000 2.241 249 Q HA 0.468 4.768 4.340 -0.066 0.000 0.262 249 Q C -2.520 173.449 176.000 -0.051 0.000 1.014 249 Q CA -2.125 53.652 55.803 -0.043 0.000 0.885 249 Q CB 0.257 28.985 28.738 -0.017 0.000 1.311 249 Q HN 0.461 nan 8.270 nan 0.000 0.461 250 P HA 0.000 nan 4.420 nan 0.000 0.267 250 P C 0.531 177.811 177.300 -0.034 0.000 1.205 250 P CA -0.145 62.933 63.100 -0.037 0.000 0.765 250 P CB 0.503 32.187 31.700 -0.025 0.000 0.828 251 L N 3.879 125.071 121.223 -0.052 0.000 2.131 251 L HA -0.150 4.150 4.340 -0.066 0.000 0.210 251 L C 1.047 177.914 176.870 -0.006 0.000 1.092 251 L CA 1.683 56.491 54.840 -0.053 0.000 0.759 251 L CB -0.671 41.340 42.059 -0.079 0.000 0.903 251 L HN 0.366 nan 8.230 nan 0.000 0.435 252 K N -1.019 119.378 120.400 -0.005 0.000 1.882 252 K HA -0.307 3.974 4.320 -0.066 0.000 0.199 252 K C 0.287 176.897 176.600 0.017 0.000 1.562 252 K CA 1.641 57.934 56.287 0.009 0.000 0.515 252 K CB -1.670 30.843 32.500 0.021 0.000 0.682 252 K HN 0.242 nan 8.250 nan 0.000 0.843 253 N N 3.134 121.851 118.700 0.029 0.000 3.303 253 N HA 0.150 4.850 4.740 -0.066 0.000 0.304 253 N C -0.586 174.955 175.510 0.051 0.000 1.302 253 N CA 0.313 53.383 53.050 0.034 0.000 1.213 253 N CB -0.013 38.493 38.487 0.032 0.000 1.481 253 N HN 0.178 nan 8.380 nan 0.000 0.546 254 R N -0.099 120.433 120.500 0.053 0.000 2.740 254 R HA 0.368 4.668 4.340 -0.066 0.000 0.273 254 R C -0.859 175.480 176.300 0.066 0.000 0.998 254 R CA -0.725 55.424 56.100 0.083 0.000 0.900 254 R CB 2.388 32.765 30.300 0.129 0.000 1.223 254 R HN 0.198 nan 8.270 nan 0.000 0.466 255 Q N 2.392 122.247 119.800 0.091 0.000 2.353 255 Q HA 0.455 4.756 4.340 -0.066 0.000 0.268 255 Q C -1.104 174.970 176.000 0.122 0.000 1.045 255 Q CA -0.665 55.184 55.803 0.077 0.000 0.811 255 Q CB 1.720 30.497 28.738 0.065 0.000 1.305 255 Q HN 0.537 nan 8.270 nan 0.000 0.447 256 I N 3.861 124.489 120.570 0.096 0.000 2.342 256 I HA 0.270 4.400 4.170 -0.066 0.000 0.291 256 I C -0.281 175.940 176.117 0.173 0.000 1.010 256 I CA -0.322 61.073 61.300 0.158 0.000 1.308 256 I CB 1.041 39.069 38.000 0.046 0.000 1.400 256 I HN 0.392 nan 8.210 nan 0.000 0.488 257 K N 5.305 125.838 120.400 0.222 0.000 2.138 257 K HA 0.776 5.056 4.320 -0.066 0.000 0.263 257 K C -0.615 176.102 176.600 0.195 0.000 0.965 257 K CA -0.643 55.738 56.287 0.158 0.000 0.868 257 K CB 2.085 34.653 32.500 0.113 0.000 1.083 257 K HN 0.656 nan 8.250 nan 0.000 0.443 258 A N 0.754 123.602 122.820 0.046 0.000 2.337 258 A HA 0.306 4.587 4.320 -0.066 0.000 0.329 258 A C 0.579 177.997 177.584 -0.277 0.000 1.146 258 A CA -0.689 51.224 52.037 -0.206 0.000 0.800 258 A CB 1.025 19.701 19.000 -0.539 0.000 1.220 258 A HN 0.770 nan 8.150 nan 0.000 0.472 259 S N 0.426 115.862 115.700 -0.440 0.000 2.593 259 S HA 0.368 4.799 4.470 -0.066 0.000 0.217 259 S C 0.071 174.714 174.600 0.071 0.000 0.966 259 S CA 0.176 58.185 58.200 -0.319 0.000 0.914 259 S CB -0.858 61.800 63.200 -0.903 0.000 0.776 259 S HN 1.170 nan 8.310 nan 0.000 0.523 260 F N 0.097 120.001 119.950 -0.077 0.000 2.664 260 F HA 0.847 5.334 4.527 -0.066 0.000 0.317 260 F C -0.782 174.816 175.800 -0.337 0.000 1.108 260 F CA -1.489 56.383 58.000 -0.213 0.000 0.957 260 F CB 1.089 39.931 39.000 -0.265 0.000 1.365 260 F HN 0.028 nan 8.300 nan 0.000 0.475 261 K N 0.000 120.074 120.400 -0.543 0.000 2.780 261 K HA 0.000 4.280 4.320 -0.066 0.000 0.191 261 K CA 0.000 55.979 56.287 -0.514 0.000 0.838 261 K CB 0.000 32.018 32.500 -0.803 0.000 1.064 261 K HN 0.000 nan 8.250 nan 0.000 0.543