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 1ugd_1_A DATA FIRST_RESID 3 DATA SEQUENCE HHWGYGKHNG PEHWHKDFPI AKGERQSPVD IDTHTAKYDP SLKPLSVSYD DATA SEQUENCE QATSLRILNN GHSFNVEFDD 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 0.000 175.369 175.328 0.068 0.000 0.993 3 H CA 0.000 56.064 56.048 0.027 0.000 1.023 3 H CB 0.000 29.774 29.762 0.020 0.000 1.292 4 H N 2.599 121.870 119.070 0.334 0.000 2.732 4 H HA 0.005 4.550 4.556 -0.018 0.000 0.351 4 H C -0.190 175.153 175.328 0.026 0.000 1.090 4 H CA 0.155 56.274 56.048 0.119 0.000 1.431 4 H CB 0.325 30.028 29.762 -0.098 0.000 1.447 4 H HN 0.483 nan 8.280 nan 0.000 0.582 5 W N 4.516 125.476 121.300 -0.567 0.000 2.148 5 W HA 0.428 5.089 4.660 0.001 0.000 0.347 5 W C -0.728 175.603 176.519 -0.314 0.000 1.288 5 W CA -0.024 57.088 57.345 -0.389 0.000 1.252 5 W CB -0.075 28.997 29.460 -0.648 0.000 1.156 5 W HN 0.699 nan 8.180 nan 0.000 0.580 6 G N 1.446 110.294 108.800 0.080 0.000 2.588 6 G HA2 0.377 4.315 3.960 -0.037 0.000 0.281 6 G HA3 0.377 4.315 3.960 -0.037 0.000 0.281 6 G C -1.818 172.983 174.900 -0.164 0.000 1.223 6 G CA -0.736 44.232 45.100 -0.221 0.000 0.871 6 G HN 0.462 nan 8.290 nan 0.000 0.492 7 Y N 0.757 121.019 120.300 -0.064 0.000 2.641 7 Y HA 0.459 4.979 4.550 -0.050 0.000 0.248 7 Y C 1.542 177.362 175.900 -0.132 0.000 1.170 7 Y CA -0.168 57.899 58.100 -0.055 0.000 1.201 7 Y CB 0.998 39.431 38.460 -0.045 0.000 1.232 7 Y HN 0.650 nan 8.280 nan 0.000 0.537 8 G N -0.002 108.768 108.800 -0.050 0.000 2.588 8 G HA2 0.142 4.079 3.960 -0.037 0.000 0.281 8 G HA3 0.142 4.079 3.960 -0.037 0.000 0.281 8 G C 0.774 175.628 174.900 -0.076 0.000 1.236 8 G CA -0.347 44.720 45.100 -0.055 0.000 0.969 8 G HN 0.074 nan 8.290 nan 0.000 0.504 9 K N -1.003 119.324 120.400 -0.123 0.000 2.103 9 K HA -0.092 4.205 4.320 -0.037 0.000 0.207 9 K C 1.929 178.327 176.600 -0.337 0.000 1.048 9 K CA 1.655 57.800 56.287 -0.236 0.000 0.930 9 K CB -0.272 32.011 32.500 -0.362 0.000 0.716 9 K HN 0.668 nan 8.250 nan 0.000 0.444 10 H N -1.533 117.470 119.070 -0.111 0.000 2.575 10 H HA 0.149 4.681 4.556 -0.040 0.000 0.267 10 H C 0.170 175.126 175.328 -0.621 0.000 0.966 10 H CA 0.691 56.545 56.048 -0.322 0.000 1.165 10 H CB 0.319 29.982 29.762 -0.165 0.000 1.433 10 H HN 0.320 nan 8.280 nan 0.000 0.544 11 N N -0.512 118.042 118.700 -0.243 0.000 2.232 11 N HA 0.096 4.813 4.740 -0.037 0.000 0.240 11 N C 0.624 176.213 175.510 0.131 0.000 1.307 11 N CA 0.148 53.148 53.050 -0.084 0.000 0.859 11 N CB -0.065 38.426 38.487 0.007 0.000 1.260 11 N HN 0.137 nan 8.380 nan 0.000 0.501 12 G N 1.385 110.215 108.800 0.050 0.000 2.611 12 G HA2 0.280 4.218 3.960 -0.037 0.000 0.273 12 G HA3 0.280 4.218 3.960 -0.037 0.000 0.273 12 G C -1.437 173.146 174.900 -0.528 0.000 1.305 12 G CA -1.044 44.004 45.100 -0.086 0.000 1.010 12 G HN -0.071 nan 8.290 nan 0.000 0.509 13 P HA -0.192 nan 4.420 nan 0.000 0.218 13 P C 1.759 178.555 177.300 -0.839 0.000 1.154 13 P CA 1.829 63.905 63.100 -1.707 0.000 0.872 13 P CB 0.140 31.206 31.700 -1.055 0.000 0.790 14 E N -1.611 118.331 120.200 -0.430 0.000 2.409 14 E HA -0.199 4.129 4.350 -0.037 0.000 0.198 14 E C 1.351 177.874 176.600 -0.128 0.000 1.024 14 E CA 1.296 57.550 56.400 -0.243 0.000 0.861 14 E CB -1.203 28.348 29.700 -0.248 0.000 0.788 14 E HN 0.500 nan 8.360 nan 0.000 0.521 15 H N -1.343 117.693 119.070 -0.056 0.000 2.654 15 H HA 0.053 4.588 4.556 -0.035 0.000 0.264 15 H C 1.070 176.479 175.328 0.135 0.000 0.954 15 H CA 0.187 56.267 56.048 0.053 0.000 1.199 15 H CB 0.041 29.847 29.762 0.073 0.000 1.446 15 H HN 0.179 nan 8.280 nan 0.000 0.516 16 W N 1.964 123.340 121.300 0.126 0.000 2.325 16 W HA -0.182 4.456 4.660 -0.036 0.000 0.299 16 W C 2.456 179.036 176.519 0.101 0.000 1.215 16 W CA 1.494 58.904 57.345 0.109 0.000 1.244 16 W CB -1.351 28.120 29.460 0.018 0.000 1.140 16 W HN 0.582 nan 8.180 nan 0.000 0.523 17 H N -0.720 118.508 119.070 0.264 0.000 2.457 17 H HA -0.076 4.458 4.556 -0.037 0.000 0.297 17 H C 1.840 177.218 175.328 0.085 0.000 1.092 17 H CA 1.952 58.089 56.048 0.150 0.000 1.309 17 H CB -0.698 29.107 29.762 0.072 0.000 1.382 17 H HN 0.058 nan 8.280 nan 0.000 0.535 18 K N 0.062 120.153 120.400 -0.515 0.000 2.057 18 K HA -0.111 4.187 4.320 -0.037 0.000 0.207 18 K C 1.255 177.722 176.600 -0.222 0.000 1.049 18 K CA 1.530 57.604 56.287 -0.355 0.000 0.931 18 K CB 0.134 32.443 32.500 -0.318 0.000 0.714 18 K HN 0.459 nan 8.250 nan 0.000 0.440 19 D N -0.908 119.339 120.400 -0.256 0.000 2.355 19 D HA 0.041 4.659 4.640 -0.037 0.000 0.206 19 D C -0.358 175.355 176.300 -0.979 0.000 1.010 19 D CA 0.635 54.283 54.000 -0.587 0.000 0.875 19 D CB 0.524 40.905 40.800 -0.698 0.000 0.966 19 D HN 0.031 nan 8.370 nan 0.000 0.512 20 F N 0.072 119.995 119.950 -0.046 0.000 2.686 20 F HA 0.305 4.809 4.527 -0.038 0.000 0.365 20 F C -1.942 173.870 175.800 0.020 0.000 1.196 20 F CA -1.926 56.047 58.000 -0.045 0.000 1.198 20 F CB 1.859 40.788 39.000 -0.119 0.000 1.454 20 F HN -0.261 nan 8.300 nan 0.000 0.539 21 P HA -0.178 nan 4.420 nan 0.000 0.220 21 P C 1.968 179.340 177.300 0.119 0.000 1.144 21 P CA 1.216 64.382 63.100 0.110 0.000 0.800 21 P CB 0.389 32.121 31.700 0.053 0.000 0.772 22 I N -1.070 119.574 120.570 0.123 0.000 2.916 22 I HA -0.193 3.955 4.170 -0.037 0.000 0.267 22 I C 1.769 177.951 176.117 0.108 0.000 1.263 22 I CA 0.551 61.910 61.300 0.098 0.000 1.471 22 I CB -0.151 37.898 38.000 0.082 0.000 1.089 22 I HN -0.084 nan 8.210 nan 0.000 0.468 23 A N 0.521 123.433 122.820 0.154 0.000 2.076 23 A HA -0.202 4.096 4.320 -0.037 0.000 0.220 23 A C 1.951 179.597 177.584 0.103 0.000 1.160 23 A CA 1.389 53.523 52.037 0.161 0.000 0.653 23 A CB -0.318 18.837 19.000 0.257 0.000 0.801 23 A HN 0.466 nan 8.150 nan 0.000 0.455 24 K N -0.096 120.354 120.400 0.083 0.000 2.498 24 K HA 0.229 4.527 4.320 -0.037 0.000 0.207 24 K C 0.913 177.534 176.600 0.034 0.000 1.033 24 K CA 0.096 56.403 56.287 0.034 0.000 1.138 24 K CB 0.542 33.044 32.500 0.004 0.000 0.860 24 K HN 0.383 nan 8.250 nan 0.000 0.490 25 G N 1.037 109.867 108.800 0.051 0.000 2.611 25 G HA2 -0.046 3.892 3.960 -0.037 0.000 0.273 25 G HA3 -0.046 3.892 3.960 -0.037 0.000 0.273 25 G C 0.584 175.511 174.900 0.045 0.000 1.305 25 G CA -0.323 44.805 45.100 0.048 0.000 1.010 25 G HN 0.094 nan 8.290 nan 0.000 0.509 26 E N -0.567 119.662 120.200 0.048 0.000 2.385 26 E HA -0.023 4.305 4.350 -0.037 0.000 0.194 26 E C 1.303 177.947 176.600 0.073 0.000 1.013 26 E CA 0.383 56.813 56.400 0.051 0.000 0.866 26 E CB 0.270 29.997 29.700 0.045 0.000 0.832 26 E HN 0.651 nan 8.360 nan 0.000 0.500 27 R N 0.634 121.189 120.500 0.091 0.000 2.701 27 R HA 0.268 4.585 4.340 -0.037 0.000 0.281 27 R C -0.135 176.262 176.300 0.162 0.000 1.367 27 R CA -0.401 55.781 56.100 0.136 0.000 1.510 27 R CB 0.372 30.755 30.300 0.139 0.000 1.306 27 R HN -0.229 nan 8.270 nan 0.000 0.682 28 Q N 0.881 120.761 119.800 0.134 0.000 2.260 28 Q HA 0.401 4.718 4.340 -0.037 0.000 0.242 28 Q C -0.435 175.654 176.000 0.149 0.000 0.932 28 Q CA -0.168 55.714 55.803 0.131 0.000 0.891 28 Q CB 2.112 30.902 28.738 0.086 0.000 1.222 28 Q HN 0.359 nan 8.270 nan 0.000 0.453 29 S N 1.939 117.721 115.700 0.138 0.000 2.599 29 S HA 0.664 5.112 4.470 -0.037 0.000 0.294 29 S C -2.368 172.199 174.600 -0.054 0.000 1.094 29 S CA -1.133 57.088 58.200 0.035 0.000 0.931 29 S CB 2.112 65.341 63.200 0.047 0.000 1.093 29 S HN 0.450 nan 8.310 nan 0.000 0.488 30 P HA 0.508 nan 4.420 nan 0.000 0.282 30 P C -0.949 176.142 177.300 -0.349 0.000 1.287 30 P CA -0.441 62.290 63.100 -0.615 0.000 0.792 30 P CB 0.670 31.821 31.700 -0.914 0.000 1.163 31 V N -4.084 115.605 119.914 -0.375 0.000 3.160 31 V HA 0.582 4.679 4.120 -0.037 0.000 0.310 31 V C -0.868 175.123 176.094 -0.171 0.000 1.181 31 V CA -1.074 61.077 62.300 -0.249 0.000 1.047 31 V CB 1.506 33.100 31.823 -0.383 0.000 1.068 31 V HN 0.427 nan 8.190 nan 0.000 0.441 32 D N 0.652 120.960 120.400 -0.153 0.000 2.249 32 D HA 0.463 5.081 4.640 -0.037 0.000 0.246 32 D C -0.398 175.794 176.300 -0.181 0.000 1.114 32 D CA -0.232 53.694 54.000 -0.123 0.000 0.854 32 D CB 1.009 41.748 40.800 -0.102 0.000 1.132 32 D HN 0.640 nan 8.370 nan 0.000 0.461 33 I N 3.416 123.858 120.570 -0.214 0.000 2.308 33 I HA 0.104 4.251 4.170 -0.037 0.000 0.293 33 I C 0.044 175.964 176.117 -0.328 0.000 1.078 33 I CA -0.416 60.662 61.300 -0.370 0.000 1.292 33 I CB 0.745 38.353 38.000 -0.654 0.000 1.423 33 I HN 0.368 nan 8.210 nan 0.000 0.493 34 D N 5.111 125.369 120.400 -0.236 0.000 2.393 34 D HA 0.020 4.638 4.640 -0.037 0.000 0.232 34 D C 1.517 177.722 176.300 -0.158 0.000 1.192 34 D CA -0.266 53.649 54.000 -0.141 0.000 0.882 34 D CB 1.028 41.789 40.800 -0.065 0.000 1.038 34 D HN 0.642 nan 8.370 nan 0.000 0.499 35 T N 1.082 115.517 114.554 -0.199 0.000 2.946 35 T HA -0.202 4.125 4.350 -0.037 0.000 0.271 35 T C 1.333 175.905 174.700 -0.213 0.000 1.104 35 T CA 1.076 63.074 62.100 -0.170 0.000 1.114 35 T CB -0.267 68.533 68.868 -0.115 0.000 0.867 35 T HN 0.480 nan 8.240 nan 0.000 0.513 36 H N 1.068 120.156 119.070 0.030 0.000 2.544 36 H HA 0.154 4.687 4.556 -0.037 0.000 0.269 36 H C 2.340 177.681 175.328 0.021 0.000 0.970 36 H CA 1.610 57.678 56.048 0.033 0.000 1.219 36 H CB 0.149 29.923 29.762 0.019 0.000 1.421 36 H HN 0.694 nan 8.280 nan 0.000 0.555 37 T N -2.230 112.374 114.554 0.083 0.000 3.023 37 T HA 0.419 4.747 4.350 -0.037 0.000 0.253 37 T C 1.084 175.803 174.700 0.031 0.000 1.038 37 T CA -0.003 62.128 62.100 0.052 0.000 0.962 37 T CB 0.145 69.032 68.868 0.031 0.000 1.018 37 T HN 0.240 nan 8.240 nan 0.000 0.521 38 A N 2.189 125.021 122.820 0.021 0.000 2.488 38 A HA 0.453 4.751 4.320 -0.037 0.000 0.249 38 A C 0.453 178.073 177.584 0.061 0.000 1.083 38 A CA -0.275 51.788 52.037 0.043 0.000 0.768 38 A CB 0.176 19.224 19.000 0.082 0.000 1.017 38 A HN 0.153 nan 8.150 nan 0.000 0.496 39 K N 2.477 122.910 120.400 0.056 0.000 2.248 39 K HA 0.158 4.455 4.320 -0.037 0.000 0.281 39 K C -0.944 175.672 176.600 0.026 0.000 1.054 39 K CA -0.333 55.980 56.287 0.044 0.000 0.903 39 K CB 0.515 33.031 32.500 0.026 0.000 1.077 39 K HN 0.656 nan 8.250 nan 0.000 0.474 40 Y N 3.257 123.507 120.300 -0.085 0.000 2.544 40 Y HA 0.054 4.581 4.550 -0.038 0.000 0.330 40 Y C -0.315 175.534 175.900 -0.085 0.000 1.136 40 Y CA -0.241 57.773 58.100 -0.142 0.000 1.417 40 Y CB 0.465 38.841 38.460 -0.140 0.000 1.229 40 Y HN 0.465 nan 8.280 nan 0.000 0.532 41 D N 8.924 128.894 120.400 -0.718 0.000 2.440 41 D HA 0.287 4.905 4.640 -0.037 0.000 0.239 41 D C -2.100 173.725 176.300 -0.793 0.000 1.084 41 D CA -2.527 51.122 54.000 -0.584 0.000 0.843 41 D CB 1.851 42.497 40.800 -0.256 0.000 1.097 41 D HN 0.401 nan 8.370 nan 0.000 0.531 42 P HA -0.019 nan 4.420 nan 0.000 0.237 42 P C 0.689 177.872 177.300 -0.195 0.000 1.178 42 P CA 0.264 63.110 63.100 -0.424 0.000 0.766 42 P CB 0.495 32.076 31.700 -0.199 0.000 0.876 43 S N -0.101 115.495 115.700 -0.174 0.000 2.461 43 S HA 0.054 4.501 4.470 -0.037 0.000 0.228 43 S C 1.105 175.669 174.600 -0.060 0.000 1.005 43 S CA 0.084 58.232 58.200 -0.087 0.000 0.942 43 S CB -0.536 62.623 63.200 -0.067 0.000 0.776 43 S HN 0.175 nan 8.310 nan 0.000 0.514 44 L N 2.488 123.662 121.223 -0.082 0.000 2.455 44 L HA 0.140 4.457 4.340 -0.037 0.000 0.272 44 L C 0.139 177.023 176.870 0.024 0.000 1.174 44 L CA -0.134 54.703 54.840 -0.004 0.000 0.869 44 L CB 0.305 42.362 42.059 -0.002 0.000 1.130 44 L HN -0.011 nan 8.230 nan 0.000 0.474 45 K N 4.385 124.822 120.400 0.062 0.000 2.098 45 K HA 0.389 4.687 4.320 -0.037 0.000 0.257 45 K C -2.266 174.399 176.600 0.110 0.000 0.999 45 K CA -1.392 54.929 56.287 0.055 0.000 0.924 45 K CB 0.355 32.872 32.500 0.027 0.000 1.028 45 K HN 0.212 nan 8.250 nan 0.000 0.466 46 P HA 0.059 nan 4.420 nan 0.000 0.269 46 P C -0.524 176.818 177.300 0.069 0.000 1.215 46 P CA -0.200 62.962 63.100 0.103 0.000 0.780 46 P CB 0.480 32.205 31.700 0.043 0.000 0.898 47 L N 1.213 122.478 121.223 0.071 0.000 2.439 47 L HA 0.238 4.556 4.340 -0.037 0.000 0.269 47 L C 0.750 177.560 176.870 -0.099 0.000 1.179 47 L CA 0.345 55.136 54.840 -0.081 0.000 0.828 47 L CB 0.624 42.593 42.059 -0.150 0.000 1.106 47 L HN 0.352 nan 8.230 nan 0.000 0.467 48 S N 2.324 117.937 115.700 -0.146 0.000 2.640 48 S HA 0.533 4.981 4.470 -0.037 0.000 0.320 48 S C -0.854 173.618 174.600 -0.213 0.000 1.097 48 S CA -0.630 57.485 58.200 -0.143 0.000 1.092 48 S CB 0.919 64.056 63.200 -0.104 0.000 0.988 48 S HN 0.264 nan 8.310 nan 0.000 0.470 49 V N 4.924 124.681 119.914 -0.262 0.000 2.357 49 V HA 0.491 4.589 4.120 -0.037 0.000 0.284 49 V C -0.213 175.665 176.094 -0.360 0.000 1.018 49 V CA -0.648 61.389 62.300 -0.437 0.000 0.841 49 V CB 1.524 32.984 31.823 -0.605 0.000 0.991 49 V HN 0.860 nan 8.190 nan 0.000 0.437 50 S N 4.991 120.542 115.700 -0.248 0.000 2.516 50 S HA 0.454 4.901 4.470 -0.037 0.000 0.268 50 S C -0.305 174.363 174.600 0.113 0.000 1.251 50 S CA -0.386 57.769 58.200 -0.075 0.000 1.153 50 S CB 0.149 63.332 63.200 -0.029 0.000 1.009 50 S HN 0.650 nan 8.310 nan 0.000 0.479 51 Y N 1.798 122.074 120.300 -0.039 0.000 2.555 51 Y HA 0.127 4.656 4.550 -0.035 0.000 0.259 51 Y C 1.734 177.620 175.900 -0.024 0.000 1.179 51 Y CA -1.554 56.522 58.100 -0.041 0.000 1.230 51 Y CB -0.287 38.142 38.460 -0.052 0.000 1.146 51 Y HN 0.600 nan 8.280 nan 0.000 0.526 52 D N -0.864 119.611 120.400 0.125 0.000 2.219 52 D HA -0.153 4.465 4.640 -0.037 0.000 0.205 52 D C 0.886 177.222 176.300 0.061 0.000 0.970 52 D CA 0.928 54.970 54.000 0.070 0.000 0.851 52 D CB 0.124 40.947 40.800 0.037 0.000 0.943 52 D HN 0.246 nan 8.370 nan 0.000 0.488 53 Q N 0.406 120.246 119.800 0.067 0.000 2.246 53 Q HA 0.310 4.628 4.340 -0.037 0.000 0.202 53 Q C 0.256 176.300 176.000 0.073 0.000 0.883 53 Q CA -0.217 55.621 55.803 0.058 0.000 0.952 53 Q CB 0.794 29.561 28.738 0.048 0.000 1.078 53 Q HN 0.308 nan 8.270 nan 0.000 0.493 54 A N 1.192 124.058 122.820 0.078 0.000 2.567 54 A HA 0.186 4.483 4.320 -0.037 0.000 0.240 54 A C 0.061 177.765 177.584 0.199 0.000 1.053 54 A CA 0.598 52.695 52.037 0.101 0.000 0.755 54 A CB 0.175 19.174 19.000 -0.001 0.000 0.978 54 A HN 0.081 nan 8.150 nan 0.000 0.507 55 T N 2.710 117.433 114.554 0.282 0.000 2.912 55 T HA 0.430 4.758 4.350 -0.037 0.000 0.326 55 T C 0.235 175.060 174.700 0.208 0.000 1.080 55 T CA -0.024 62.200 62.100 0.207 0.000 1.000 55 T CB 0.455 69.396 68.868 0.122 0.000 1.008 55 T HN 0.946 nan 8.240 nan 0.000 0.473 56 S N 3.303 119.032 115.700 0.049 0.000 2.580 56 S HA 0.518 4.966 4.470 -0.037 0.000 0.274 56 S C 0.800 175.285 174.600 -0.192 0.000 1.329 56 S CA -0.758 57.204 58.200 -0.397 0.000 1.036 56 S CB 0.820 63.776 63.200 -0.407 0.000 0.919 56 S HN 0.585 nan 8.310 nan 0.000 0.515 57 L N 0.775 121.868 121.223 -0.216 0.000 2.663 57 L HA 0.505 4.823 4.340 -0.037 0.000 0.218 57 L C 1.160 177.998 176.870 -0.053 0.000 1.043 57 L CA -0.065 54.718 54.840 -0.094 0.000 0.876 57 L CB 0.172 42.191 42.059 -0.067 0.000 1.263 57 L HN 0.700 nan 8.230 nan 0.000 0.486 58 R N -0.074 120.378 120.500 -0.079 0.000 2.710 58 R HA 0.557 4.874 4.340 -0.037 0.000 0.270 58 R C -2.029 174.206 176.300 -0.109 0.000 1.021 58 R CA -0.596 55.478 56.100 -0.042 0.000 0.889 58 R CB 2.781 33.044 30.300 -0.061 0.000 1.243 58 R HN -0.023 nan 8.270 nan 0.000 0.464 59 I N 3.677 124.163 120.570 -0.141 0.000 2.465 59 I HA 0.499 4.647 4.170 -0.037 0.000 0.291 59 I C -1.739 174.273 176.117 -0.175 0.000 1.014 59 I CA -1.033 60.102 61.300 -0.274 0.000 1.093 59 I CB 1.661 39.309 38.000 -0.586 0.000 1.267 59 I HN 0.589 nan 8.210 nan 0.000 0.431 60 L N 7.811 128.958 121.223 -0.126 0.000 2.422 60 L HA 0.551 4.869 4.340 -0.037 0.000 0.264 60 L C -1.464 175.383 176.870 -0.038 0.000 0.984 60 L CA -0.339 54.450 54.840 -0.086 0.000 0.819 60 L CB 1.886 43.896 42.059 -0.083 0.000 1.330 60 L HN 0.609 nan 8.230 nan 0.000 0.410 61 N N 2.506 121.180 118.700 -0.043 0.000 2.462 61 N HA 0.193 4.910 4.740 -0.037 0.000 0.242 61 N C -0.205 175.268 175.510 -0.062 0.000 1.010 61 N CA -0.273 52.769 53.050 -0.012 0.000 0.939 61 N CB 0.711 39.188 38.487 -0.016 0.000 1.127 61 N HN 0.793 nan 8.380 nan 0.000 0.509 62 N N 3.127 121.748 118.700 -0.132 0.000 2.322 62 N HA 0.143 4.861 4.740 -0.037 0.000 0.194 62 N C 1.054 176.451 175.510 -0.189 0.000 1.126 62 N CA 0.479 53.407 53.050 -0.203 0.000 0.845 62 N CB 0.080 38.371 38.487 -0.327 0.000 0.976 62 N HN 0.644 nan 8.380 nan 0.000 0.475 63 G N 0.375 109.124 108.800 -0.084 0.000 2.213 63 G HA2 -0.307 3.631 3.960 -0.037 0.000 0.236 63 G HA3 -0.307 3.631 3.960 -0.037 0.000 0.236 63 G C 0.652 175.693 174.900 0.235 0.000 0.991 63 G CA 0.471 45.600 45.100 0.049 0.000 0.629 63 G HN 0.728 nan 8.290 nan 0.000 0.517 64 H N -1.702 117.483 119.070 0.191 0.000 3.440 64 H HA 0.609 5.157 4.556 -0.014 0.000 0.259 64 H C 0.672 176.140 175.328 0.233 0.000 1.120 64 H CA 1.077 57.319 56.048 0.324 0.000 1.191 64 H CB 0.738 30.659 29.762 0.264 0.000 1.537 64 H HN 0.810 nan 8.280 nan 0.000 0.547 65 S N 0.195 115.915 115.700 0.033 0.000 2.671 65 S HA 0.445 4.893 4.470 -0.037 0.000 0.270 65 S C -2.069 172.585 174.600 0.091 0.000 1.166 65 S CA -0.668 57.556 58.200 0.039 0.000 0.868 65 S CB 0.542 63.728 63.200 -0.024 0.000 1.190 65 S HN 0.300 nan 8.310 nan 0.000 0.494 66 F N 1.328 121.339 119.950 0.103 0.000 2.520 66 F HA 0.747 5.240 4.527 -0.057 0.000 0.322 66 F C -0.532 175.263 175.800 -0.008 0.000 1.103 66 F CA -0.709 57.281 58.000 -0.016 0.000 0.926 66 F CB 1.058 40.014 39.000 -0.073 0.000 1.154 66 F HN 0.502 nan 8.300 nan 0.000 0.453 67 N N 2.282 121.016 118.700 0.056 0.000 2.314 67 N HA 0.585 5.303 4.740 -0.037 0.000 0.304 67 N C -1.712 173.686 175.510 -0.188 0.000 1.073 67 N CA -0.931 52.076 53.050 -0.072 0.000 0.822 67 N CB 2.949 41.395 38.487 -0.068 0.000 1.280 67 N HN 0.423 nan 8.380 nan 0.000 0.489 68 V N 2.167 121.813 119.914 -0.446 0.000 2.370 68 V HA 0.233 4.330 4.120 -0.037 0.000 0.283 68 V C -0.184 175.627 176.094 -0.471 0.000 1.023 68 V CA -0.512 61.431 62.300 -0.596 0.000 0.857 68 V CB 1.256 32.424 31.823 -1.092 0.000 0.985 68 V HN 0.645 nan 8.190 nan 0.000 0.443 69 E N 4.027 124.004 120.200 -0.372 0.000 2.214 69 E HA 0.643 4.971 4.350 -0.037 0.000 0.274 69 E C -1.406 174.961 176.600 -0.388 0.000 0.977 69 E CA -0.388 55.878 56.400 -0.223 0.000 0.827 69 E CB 1.937 31.558 29.700 -0.132 0.000 1.130 69 E HN 0.488 nan 8.360 nan 0.000 0.394 70 F N 0.459 120.393 119.950 -0.028 0.000 2.579 70 F HA 0.188 4.694 4.527 -0.035 0.000 0.324 70 F C 0.240 176.057 175.800 0.030 0.000 1.058 70 F CA -1.075 56.930 58.000 0.009 0.000 0.944 70 F CB 1.294 40.292 39.000 -0.003 0.000 1.245 70 F HN 0.304 nan 8.300 nan 0.000 0.477 71 D N 1.656 122.186 120.400 0.216 0.000 2.344 71 D HA 0.060 4.678 4.640 -0.037 0.000 0.253 71 D C 0.013 176.424 176.300 0.185 0.000 1.255 71 D CA -0.056 54.038 54.000 0.156 0.000 0.894 71 D CB 0.357 41.225 40.800 0.114 0.000 1.067 71 D HN 0.528 nan 8.370 nan 0.000 0.492 72 D N 1.156 121.683 120.400 0.212 0.000 2.463 72 D HA -0.063 4.554 4.640 -0.037 0.000 0.224 72 D C 0.885 177.352 176.300 0.278 0.000 1.174 72 D CA -0.156 54.000 54.000 0.261 0.000 0.829 72 D CB -0.294 40.778 40.800 0.453 0.000 0.993 72 D HN 0.216 nan 8.370 nan 0.000 0.497 73 S N -1.004 114.811 115.700 0.191 0.000 2.522 73 S HA 0.001 4.449 4.470 -0.037 0.000 0.227 73 S C 0.707 175.385 174.600 0.131 0.000 0.986 73 S CA 0.109 58.409 58.200 0.167 0.000 0.929 73 S CB -0.081 63.188 63.200 0.115 0.000 0.769 73 S HN 0.319 nan 8.310 nan 0.000 0.529 74 Q N -0.249 119.611 119.800 0.101 0.000 2.565 74 Q HA 0.331 4.648 4.340 -0.037 0.000 0.294 74 Q C -1.828 174.186 176.000 0.024 0.000 1.005 74 Q CA -0.949 54.888 55.803 0.057 0.000 0.771 74 Q CB 0.948 29.716 28.738 0.049 0.000 1.486 74 Q HN 0.004 nan 8.270 nan 0.000 0.422 75 D N 1.497 121.895 120.400 -0.004 0.000 2.745 75 D HA 0.044 4.662 4.640 -0.037 0.000 0.229 75 D C 0.289 176.591 176.300 0.004 0.000 1.088 75 D CA 0.560 54.544 54.000 -0.027 0.000 1.054 75 D CB 0.270 41.048 40.800 -0.036 0.000 1.132 75 D HN 0.291 nan 8.370 nan 0.000 0.464 76 K N 0.139 120.552 120.400 0.022 0.000 2.099 76 K HA 0.152 4.450 4.320 -0.037 0.000 0.203 76 K C 0.709 177.340 176.600 0.052 0.000 1.047 76 K CA 0.491 56.803 56.287 0.041 0.000 0.963 76 K CB 0.540 33.077 32.500 0.061 0.000 0.759 76 K HN 0.109 nan 8.250 nan 0.000 0.451 77 A N 1.766 124.612 122.820 0.043 0.000 2.363 77 A HA 0.468 4.765 4.320 -0.037 0.000 0.296 77 A C -0.526 177.146 177.584 0.147 0.000 1.237 77 A CA -0.711 51.384 52.037 0.096 0.000 0.773 77 A CB 0.708 19.619 19.000 -0.147 0.000 1.153 77 A HN 0.032 nan 8.150 nan 0.000 0.473 78 V N 0.561 120.581 119.914 0.177 0.000 3.074 78 V HA 0.949 5.046 4.120 -0.037 0.000 0.314 78 V C -0.958 175.161 176.094 0.041 0.000 1.117 78 V CA -1.025 61.340 62.300 0.108 0.000 1.014 78 V CB 1.753 33.578 31.823 0.004 0.000 1.057 78 V HN 1.082 nan 8.190 nan 0.000 0.438 79 L N 2.288 123.470 121.223 -0.069 0.000 2.401 79 L HA 0.928 5.246 4.340 -0.037 0.000 0.266 79 L C -0.517 176.258 176.870 -0.158 0.000 0.991 79 L CA -0.041 54.650 54.840 -0.249 0.000 0.818 79 L CB 1.778 43.463 42.059 -0.623 0.000 1.321 79 L HN 1.139 nan 8.230 nan 0.000 0.413 80 K N 2.758 123.056 120.400 -0.170 0.000 2.556 80 K HA 0.914 5.211 4.320 -0.037 0.000 0.289 80 K C -0.183 176.338 176.600 -0.133 0.000 1.040 80 K CA -0.608 55.616 56.287 -0.105 0.000 0.894 80 K CB 0.793 33.264 32.500 -0.047 0.000 1.547 80 K HN 1.162 nan 8.250 nan 0.000 0.417 81 G N -0.516 108.230 108.800 -0.090 0.000 2.584 81 G HA2 0.187 4.125 3.960 -0.037 0.000 0.229 81 G HA3 0.187 4.125 3.960 -0.037 0.000 0.229 81 G C 0.606 175.444 174.900 -0.104 0.000 1.320 81 G CA 0.467 45.522 45.100 -0.075 0.000 0.891 81 G HN 1.890 nan 8.290 nan 0.000 0.573 82 G N -0.662 108.105 108.800 -0.055 0.000 2.611 82 G HA2 -0.048 3.890 3.960 -0.037 0.000 0.301 82 G HA3 -0.048 3.890 3.960 -0.037 0.000 0.301 82 G C -0.402 174.498 174.900 -0.001 0.000 1.233 82 G CA 1.715 46.794 45.100 -0.034 0.000 0.993 82 G HN 1.618 nan 8.290 nan 0.000 0.553 83 P HA 0.299 nan 4.420 nan 0.000 0.262 83 P C 0.593 177.860 177.300 -0.055 0.000 1.304 83 P CA 0.079 63.170 63.100 -0.015 0.000 0.859 83 P CB 0.046 31.752 31.700 0.008 0.000 1.310 84 L N 0.394 121.554 121.223 -0.106 0.000 2.375 84 L HA 0.379 4.696 4.340 -0.037 0.000 0.271 84 L C 0.327 177.210 176.870 0.023 0.000 1.107 84 L CA -0.231 54.563 54.840 -0.078 0.000 0.806 84 L CB 0.444 42.377 42.059 -0.210 0.000 1.146 84 L HN -0.237 nan 8.230 nan 0.000 0.447 85 D N 2.078 122.540 120.400 0.104 0.000 2.425 85 D HA 0.557 5.175 4.640 -0.037 0.000 0.240 85 D C 0.315 176.679 176.300 0.107 0.000 1.080 85 D CA 0.429 54.474 54.000 0.075 0.000 0.836 85 D CB 1.914 42.746 40.800 0.054 0.000 1.125 85 D HN 0.768 nan 8.370 nan 0.000 0.525 86 G N 1.921 110.751 108.800 0.051 0.000 2.631 86 G HA2 -0.146 3.792 3.960 -0.037 0.000 0.504 86 G HA3 -0.146 3.792 3.960 -0.037 0.000 0.504 86 G C -0.547 174.379 174.900 0.043 0.000 1.306 86 G CA -0.925 44.174 45.100 -0.002 0.000 0.897 86 G HN 0.388 nan 8.290 nan 0.000 0.520 87 T N 1.008 115.518 114.554 -0.073 0.000 2.767 87 T HA 0.600 4.928 4.350 -0.037 0.000 0.284 87 T C -0.941 173.653 174.700 -0.176 0.000 0.973 87 T CA 0.084 62.148 62.100 -0.060 0.000 0.996 87 T CB 0.994 69.798 68.868 -0.108 0.000 0.927 87 T HN 0.479 nan 8.240 nan 0.000 0.456 88 Y N 2.051 122.248 120.300 -0.172 0.000 2.335 88 Y HA 0.453 4.980 4.550 -0.039 0.000 0.338 88 Y C 0.906 176.693 175.900 -0.189 0.000 0.977 88 Y CA -1.086 56.905 58.100 -0.181 0.000 1.114 88 Y CB 1.132 39.524 38.460 -0.114 0.000 1.182 88 Y HN 0.358 nan 8.280 nan 0.000 0.463 89 R N 2.662 122.969 120.500 -0.322 0.000 2.349 89 R HA 0.377 4.694 4.340 -0.037 0.000 0.299 89 R C -0.930 175.307 176.300 -0.105 0.000 1.027 89 R CA -1.142 54.771 56.100 -0.311 0.000 0.958 89 R CB 1.219 31.101 30.300 -0.696 0.000 1.047 89 R HN 0.555 nan 8.270 nan 0.000 0.468 90 L N 4.159 125.385 121.223 0.006 0.000 2.410 90 L HA 0.114 4.432 4.340 -0.037 0.000 0.273 90 L C 0.572 177.408 176.870 -0.056 0.000 1.144 90 L CA 0.759 55.464 54.840 -0.224 0.000 0.863 90 L CB 0.535 42.328 42.059 -0.444 0.000 1.140 90 L HN 0.795 nan 8.230 nan 0.000 0.463 91 I N 2.684 123.278 120.570 0.039 0.000 3.445 91 I HA 0.196 4.344 4.170 -0.037 0.000 0.288 91 I C -0.282 175.940 176.117 0.175 0.000 1.198 91 I CA 0.089 61.499 61.300 0.183 0.000 1.417 91 I CB 0.261 38.410 38.000 0.248 0.000 1.205 91 I HN 0.902 nan 8.210 nan 0.000 0.448 92 Q N 0.384 120.257 119.800 0.121 0.000 2.702 92 Q HA 0.363 4.681 4.340 -0.037 0.000 0.289 92 Q C -1.317 174.770 176.000 0.145 0.000 0.923 92 Q CA -0.826 55.071 55.803 0.157 0.000 0.787 92 Q CB 1.201 29.958 28.738 0.031 0.000 1.476 92 Q HN 0.151 nan 8.270 nan 0.000 0.402 93 F N -0.936 119.095 119.950 0.135 0.000 2.588 93 F HA 0.931 5.439 4.527 -0.031 0.000 0.314 93 F C -0.884 174.834 175.800 -0.137 0.000 1.069 93 F CA -0.582 57.378 58.000 -0.066 0.000 0.931 93 F CB 1.928 40.870 39.000 -0.097 0.000 1.260 93 F HN 0.886 nan 8.300 nan 0.000 0.465 94 H N -0.374 118.716 119.070 0.033 0.000 2.960 94 H HA 0.628 5.164 4.556 -0.033 0.000 0.323 94 H C -2.275 172.778 175.328 -0.459 0.000 1.326 94 H CA -1.147 54.755 56.048 -0.244 0.000 1.124 94 H CB 1.761 31.424 29.762 -0.164 0.000 1.853 94 H HN 0.674 nan 8.280 nan 0.000 0.536 95 F N -0.074 119.703 119.950 -0.287 0.000 2.611 95 F HA 0.474 4.974 4.527 -0.045 0.000 0.324 95 F C 0.066 175.761 175.800 -0.175 0.000 1.061 95 F CA -0.669 57.241 58.000 -0.149 0.000 0.954 95 F CB 1.997 40.943 39.000 -0.091 0.000 1.301 95 F HN 0.413 nan 8.300 nan 0.000 0.482 96 H N 0.488 119.841 119.070 0.473 0.000 2.667 96 H HA 0.325 4.861 4.556 -0.034 0.000 0.353 96 H C -1.502 174.105 175.328 0.466 0.000 1.072 96 H CA -0.931 55.271 56.048 0.256 0.000 1.214 96 H CB 1.875 31.768 29.762 0.217 0.000 1.600 96 H HN 0.811 nan 8.280 nan 0.000 0.527 97 W N 1.744 123.271 121.300 0.378 0.000 3.047 97 W HA 0.706 5.332 4.660 -0.056 0.000 0.341 97 W C -0.661 176.066 176.519 0.347 0.000 1.225 97 W CA -1.374 56.171 57.345 0.332 0.000 1.150 97 W CB 0.537 30.221 29.460 0.373 0.000 1.470 97 W HN 0.675 nan 8.180 nan 0.000 0.578 98 G N -0.197 108.893 108.800 0.484 0.000 2.601 98 G HA2 0.424 4.362 3.960 -0.037 0.000 0.317 98 G HA3 0.424 4.362 3.960 -0.037 0.000 0.317 98 G C 0.239 175.374 174.900 0.392 0.000 1.246 98 G CA -0.434 44.904 45.100 0.398 0.000 1.012 98 G HN 0.885 nan 8.290 nan 0.000 0.494 99 S N -1.453 114.433 115.700 0.311 0.000 2.501 99 S HA 0.281 4.728 4.470 -0.037 0.000 0.220 99 S C 0.653 175.361 174.600 0.181 0.000 0.997 99 S CA 0.106 58.451 58.200 0.242 0.000 0.919 99 S CB -0.284 63.038 63.200 0.204 0.000 0.778 99 S HN 0.310 nan 8.310 nan 0.000 0.523 100 L N 0.506 121.828 121.223 0.164 0.000 2.376 100 L HA 0.488 4.806 4.340 -0.037 0.000 0.258 100 L C -0.118 176.806 176.870 0.089 0.000 1.013 100 L CA -0.930 53.974 54.840 0.106 0.000 0.822 100 L CB 1.488 43.599 42.059 0.086 0.000 1.388 100 L HN -0.206 nan 8.230 nan 0.000 0.413 101 D N 1.076 121.509 120.400 0.054 0.000 2.263 101 D HA -0.085 4.533 4.640 -0.037 0.000 0.208 101 D C 1.685 177.992 176.300 0.011 0.000 0.971 101 D CA 1.294 55.316 54.000 0.037 0.000 0.867 101 D CB 0.068 40.878 40.800 0.017 0.000 0.929 101 D HN 0.791 nan 8.370 nan 0.000 0.492 102 G N -0.211 108.587 108.800 -0.003 0.000 3.088 102 G HA2 0.029 3.966 3.960 -0.037 0.000 0.212 102 G HA3 0.029 3.966 3.960 -0.037 0.000 0.212 102 G C 0.348 175.196 174.900 -0.087 0.000 1.173 102 G CA -0.090 44.981 45.100 -0.048 0.000 0.779 102 G HN 0.359 nan 8.290 nan 0.000 0.540 103 Q N -3.355 116.398 119.800 -0.078 0.000 2.534 103 Q HA 0.611 4.928 4.340 -0.037 0.000 0.290 103 Q C 0.076 175.942 176.000 -0.224 0.000 0.991 103 Q CA -0.535 55.131 55.803 -0.228 0.000 0.783 103 Q CB 1.510 30.141 28.738 -0.178 0.000 1.470 103 Q HN 0.355 nan 8.270 nan 0.000 0.406 104 G N 0.553 108.997 108.800 -0.594 0.000 3.382 104 G HA2 -0.153 3.784 3.960 -0.037 0.000 0.214 104 G HA3 -0.153 3.784 3.960 -0.037 0.000 0.214 104 G C 0.062 174.847 174.900 -0.191 0.000 1.025 104 G CA 0.083 44.999 45.100 -0.306 0.000 0.869 104 G HN 1.134 nan 8.290 nan 0.000 0.458 105 S N 0.509 116.141 115.700 -0.113 0.000 2.603 105 S HA 0.592 5.040 4.470 -0.037 0.000 0.268 105 S C 0.838 175.457 174.600 0.031 0.000 1.317 105 S CA 0.590 58.874 58.200 0.140 0.000 1.012 105 S CB 2.038 65.470 63.200 0.386 0.000 0.926 105 S HN 0.362 nan 8.310 nan 0.000 0.539 106 E N 0.630 120.940 120.200 0.184 0.000 2.079 106 E HA 0.037 4.365 4.350 -0.037 0.000 0.191 106 E C -0.066 176.538 176.600 0.008 0.000 0.961 106 E CA 0.503 56.961 56.400 0.097 0.000 0.823 106 E CB -0.172 29.545 29.700 0.028 0.000 0.789 106 E HN 0.766 nan 8.360 nan 0.000 0.459 107 H N 0.588 119.781 119.070 0.205 0.000 2.615 107 H HA 0.159 4.692 4.556 -0.038 0.000 0.363 107 H C 0.048 175.529 175.328 0.255 0.000 1.148 107 H CA 0.452 56.623 56.048 0.205 0.000 1.401 107 H CB 1.028 30.959 29.762 0.282 0.000 1.461 107 H HN 0.016 nan 8.280 nan 0.000 0.588 108 T N -1.088 113.580 114.554 0.191 0.000 2.906 108 T HA 0.604 4.932 4.350 -0.037 0.000 0.295 108 T C -1.001 173.669 174.700 -0.050 0.000 1.061 108 T CA -1.012 61.095 62.100 0.012 0.000 1.000 108 T CB 1.177 70.008 68.868 -0.061 0.000 1.103 108 T HN 0.273 nan 8.240 nan 0.000 0.486 109 V N 2.357 122.190 119.914 -0.135 0.000 2.350 109 V HA 0.377 4.475 4.120 -0.037 0.000 0.285 109 V C -0.411 175.604 176.094 -0.132 0.000 1.014 109 V CA -0.644 61.556 62.300 -0.166 0.000 0.831 109 V CB 0.794 32.556 31.823 -0.102 0.000 1.000 109 V HN 1.120 nan 8.190 nan 0.000 0.433 110 D N 4.636 124.960 120.400 -0.128 0.000 2.708 110 D HA -0.179 4.439 4.640 -0.037 0.000 0.236 110 D C 1.093 177.348 176.300 -0.076 0.000 1.146 110 D CA 0.985 54.941 54.000 -0.074 0.000 0.662 110 D CB -0.434 40.346 40.800 -0.034 0.000 1.059 110 D HN 0.837 nan 8.370 nan 0.000 0.428 111 K N -2.620 117.726 120.400 -0.090 0.000 3.584 111 K HA -0.257 4.041 4.320 -0.037 0.000 0.300 111 K C 0.571 177.096 176.600 -0.125 0.000 1.285 111 K CA 1.339 57.572 56.287 -0.090 0.000 1.008 111 K CB -1.254 31.207 32.500 -0.066 0.000 1.271 111 K HN 0.570 nan 8.250 nan 0.000 0.447 112 K N 2.487 122.790 120.400 -0.163 0.000 2.339 112 K HA 0.124 4.421 4.320 -0.037 0.000 0.286 112 K C -0.363 176.047 176.600 -0.316 0.000 1.050 112 K CA 0.121 56.254 56.287 -0.256 0.000 0.956 112 K CB 0.523 32.833 32.500 -0.318 0.000 0.990 112 K HN -0.015 nan 8.250 nan 0.000 0.475 113 K N 3.350 123.560 120.400 -0.317 0.000 2.130 113 K HA 0.212 4.510 4.320 -0.037 0.000 0.268 113 K C -0.869 175.519 176.600 -0.354 0.000 0.983 113 K CA -0.636 55.486 56.287 -0.276 0.000 0.893 113 K CB 0.964 33.299 32.500 -0.274 0.000 1.066 113 K HN 0.399 nan 8.250 nan 0.000 0.450 114 Y N -0.397 119.806 120.300 -0.162 0.000 2.545 114 Y HA 0.240 4.767 4.550 -0.038 0.000 0.324 114 Y C 1.273 177.166 175.900 -0.011 0.000 1.220 114 Y CA -0.310 57.750 58.100 -0.067 0.000 1.290 114 Y CB 1.270 39.734 38.460 0.007 0.000 1.355 114 Y HN 0.732 nan 8.280 nan 0.000 0.516 115 A N 0.636 123.594 122.820 0.230 0.000 2.066 115 A HA 0.422 4.719 4.320 -0.037 0.000 0.218 115 A C 0.675 178.412 177.584 0.255 0.000 1.157 115 A CA 1.501 53.641 52.037 0.171 0.000 0.670 115 A CB -0.501 18.579 19.000 0.133 0.000 0.804 115 A HN 0.744 nan 8.150 nan 0.000 0.453 116 A N -1.646 121.375 122.820 0.334 0.000 2.566 116 A HA 0.655 4.953 4.320 -0.037 0.000 0.290 116 A C -1.092 176.759 177.584 0.445 0.000 1.071 116 A CA -0.249 52.050 52.037 0.437 0.000 0.658 116 A CB 0.662 19.968 19.000 0.509 0.000 1.285 116 A HN 0.207 nan 8.150 nan 0.000 0.427 117 E N 0.000 120.475 120.200 0.458 0.000 2.278 117 E HA 0.507 4.835 4.350 -0.037 0.000 0.272 117 E C -2.020 174.690 176.600 0.183 0.000 0.890 117 E CA -0.639 55.944 56.400 0.304 0.000 0.770 117 E CB 1.746 31.595 29.700 0.249 0.000 1.212 117 E HN 0.785 nan 8.360 nan 0.000 0.415 118 L N 4.757 126.026 121.223 0.076 0.000 2.289 118 L HA 0.421 4.738 4.340 -0.037 0.000 0.285 118 L C -1.459 175.351 176.870 -0.100 0.000 1.049 118 L CA -0.069 54.626 54.840 -0.241 0.000 0.804 118 L CB 0.903 42.823 42.059 -0.232 0.000 1.195 118 L HN 0.627 nan 8.230 nan 0.000 0.428 119 H N 5.719 124.604 119.070 -0.310 0.000 2.587 119 H HA 0.447 4.980 4.556 -0.038 0.000 0.325 119 H C -0.999 174.201 175.328 -0.214 0.000 1.012 119 H CA -0.848 55.090 56.048 -0.185 0.000 1.213 119 H CB 1.380 31.047 29.762 -0.158 0.000 1.431 119 H HN 0.504 nan 8.280 nan 0.000 0.492 120 L N 4.874 126.133 121.223 0.060 0.000 2.272 120 L HA 0.242 4.560 4.340 -0.037 0.000 0.284 120 L C -0.435 176.409 176.870 -0.043 0.000 1.045 120 L CA -0.691 54.169 54.840 0.033 0.000 0.842 120 L CB 0.948 43.087 42.059 0.133 0.000 1.224 120 L HN 0.365 nan 8.230 nan 0.000 0.430 121 V N 2.516 122.380 119.914 -0.083 0.000 2.432 121 V HA 0.308 4.406 4.120 -0.037 0.000 0.275 121 V C -0.378 175.624 176.094 -0.153 0.000 1.043 121 V CA -0.559 61.738 62.300 -0.006 0.000 0.925 121 V CB 0.686 32.611 31.823 0.169 0.000 0.985 121 V HN 0.607 nan 8.190 nan 0.000 0.466 122 H N 3.452 122.627 119.070 0.175 0.000 2.717 122 H HA 0.619 5.155 4.556 -0.035 0.000 0.366 122 H C -0.758 174.808 175.328 0.396 0.000 1.132 122 H CA -0.624 55.548 56.048 0.207 0.000 1.180 122 H CB 1.631 31.463 29.762 0.116 0.000 1.678 122 H HN 0.805 nan 8.280 nan 0.000 0.537 123 W N 1.537 123.082 121.300 0.409 0.000 2.666 123 W HA 0.425 5.063 4.660 -0.038 0.000 0.334 123 W C -0.695 175.856 176.519 0.053 0.000 1.051 123 W CA -0.946 56.574 57.345 0.291 0.000 1.224 123 W CB 0.894 30.529 29.460 0.292 0.000 1.405 123 W HN 0.461 nan 8.180 nan 0.000 0.513 124 N N 3.346 122.014 118.700 -0.052 0.000 2.434 124 N HA -0.021 4.697 4.740 -0.037 0.000 0.268 124 N C 0.691 176.113 175.510 -0.147 0.000 1.256 124 N CA 0.617 53.295 53.050 -0.621 0.000 0.914 124 N CB 0.803 39.010 38.487 -0.467 0.000 1.088 124 N HN 0.535 nan 8.380 nan 0.000 0.478 128 Y N 1.115 121.468 120.300 0.087 0.000 2.466 128 Y HA 0.328 4.856 4.550 -0.037 0.000 0.272 128 Y C 1.722 177.676 175.900 0.090 0.000 1.169 128 Y CA 0.827 58.973 58.100 0.077 0.000 1.285 128 Y CB 0.997 39.483 38.460 0.043 0.000 1.078 128 Y HN 0.461 nan 8.280 nan 0.000 0.523 129 G N 0.688 109.663 108.800 0.292 0.000 2.708 129 G HA2 -0.361 3.576 3.960 -0.037 0.000 0.229 129 G HA3 -0.361 3.576 3.960 -0.037 0.000 0.229 129 G C -0.040 174.887 174.900 0.045 0.000 1.236 129 G CA 0.730 45.954 45.100 0.206 0.000 0.749 129 G HN 0.522 nan 8.290 nan 0.000 0.515 130 D N -2.034 118.208 120.400 -0.264 0.000 2.615 130 D HA 0.578 5.195 4.640 -0.037 0.000 0.267 130 D C 0.566 176.321 176.300 -0.909 0.000 1.236 130 D CA -0.289 53.246 54.000 -0.776 0.000 0.839 130 D CB 0.051 40.646 40.800 -0.342 0.000 1.380 130 D HN 0.255 nan 8.370 nan 0.000 0.433 131 F N 0.937 120.137 119.950 -1.250 0.000 2.126 131 F HA 0.052 4.559 4.527 -0.033 0.000 0.299 131 F C 2.199 177.790 175.800 -0.348 0.000 1.096 131 F CA 2.472 59.989 58.000 -0.805 0.000 1.255 131 F CB -0.458 38.162 39.000 -0.634 0.000 0.997 131 F HN 0.529 nan 8.300 nan 0.000 0.479 132 G N 0.474 109.160 108.800 -0.191 0.000 2.440 132 G HA2 -0.256 3.681 3.960 -0.037 0.000 0.218 132 G HA3 -0.256 3.681 3.960 -0.037 0.000 0.218 132 G C 1.748 176.506 174.900 -0.235 0.000 1.154 132 G CA 0.856 45.854 45.100 -0.171 0.000 0.767 132 G HN 0.221 nan 8.290 nan 0.000 0.552 133 K N 0.865 121.136 120.400 -0.215 0.000 2.103 133 K HA 0.156 4.453 4.320 -0.037 0.000 0.204 133 K C 2.880 179.303 176.600 -0.295 0.000 1.052 133 K CA 1.001 57.178 56.287 -0.184 0.000 0.945 133 K CB -0.731 31.723 32.500 -0.076 0.000 0.722 133 K HN 0.260 nan 8.250 nan 0.000 0.443 134 A N 1.805 124.449 122.820 -0.294 0.000 1.908 134 A HA -0.146 4.151 4.320 -0.037 0.000 0.218 134 A C 2.328 179.671 177.584 -0.402 0.000 1.181 134 A CA 2.097 53.947 52.037 -0.311 0.000 0.627 134 A CB -0.931 18.049 19.000 -0.032 0.000 0.818 134 A HN 0.169 nan 8.150 nan 0.000 0.445 135 V N -2.511 117.110 119.914 -0.489 0.000 3.026 135 V HA -0.180 3.918 4.120 -0.037 0.000 0.265 135 V C 1.490 177.422 176.094 -0.269 0.000 1.121 135 V CA 1.985 64.043 62.300 -0.402 0.000 1.142 135 V CB -1.090 30.450 31.823 -0.472 0.000 0.730 135 V HN 0.645 nan 8.190 nan 0.000 0.503 136 Q N 0.038 119.669 119.800 -0.281 0.000 2.280 136 Q HA 0.246 4.564 4.340 -0.037 0.000 0.202 136 Q C -0.030 175.826 176.000 -0.241 0.000 0.903 136 Q CA 0.020 55.694 55.803 -0.215 0.000 0.948 136 Q CB 0.326 28.955 28.738 -0.182 0.000 1.058 136 Q HN 0.645 nan 8.270 nan 0.000 0.493 137 Q N 0.277 119.885 119.800 -0.319 0.000 2.377 137 Q HA 0.217 4.535 4.340 -0.037 0.000 0.271 137 Q C -1.930 173.977 176.000 -0.155 0.000 1.077 137 Q CA -2.134 53.480 55.803 -0.315 0.000 0.820 137 Q CB 1.604 29.911 28.738 -0.719 0.000 1.347 137 Q HN -0.084 nan 8.270 nan 0.000 0.444 138 P HA -0.143 nan 4.420 nan 0.000 0.222 138 P C 0.120 177.436 177.300 0.026 0.000 1.147 138 P CA 1.364 64.458 63.100 -0.010 0.000 0.790 138 P CB 0.388 32.096 31.700 0.013 0.000 0.780 139 D N -1.602 118.839 120.400 0.069 0.000 2.696 139 D HA 0.154 4.772 4.640 -0.037 0.000 0.269 139 D C 1.531 177.987 176.300 0.259 0.000 1.319 139 D CA -0.518 53.581 54.000 0.165 0.000 0.826 139 D CB -0.869 40.054 40.800 0.206 0.000 1.086 139 D HN 0.007 nan 8.370 nan 0.000 0.481 140 G N 0.215 109.080 108.800 0.108 0.000 2.408 140 G HA2 0.129 4.066 3.960 -0.037 0.000 0.215 140 G HA3 0.129 4.066 3.960 -0.037 0.000 0.215 140 G C 0.640 175.690 174.900 0.250 0.000 1.156 140 G CA 0.306 45.464 45.100 0.096 0.000 0.793 140 G HN 0.286 nan 8.290 nan 0.000 0.535 141 L N -0.375 120.973 121.223 0.208 0.000 2.323 141 L HA 0.750 5.068 4.340 -0.037 0.000 0.265 141 L C -0.675 176.240 176.870 0.075 0.000 1.012 141 L CA -1.172 53.811 54.840 0.238 0.000 0.820 141 L CB 2.428 44.533 42.059 0.076 0.000 1.334 141 L HN 0.035 nan 8.230 nan 0.000 0.427 142 A N 1.734 124.547 122.820 -0.012 0.000 2.357 142 A HA 0.727 5.025 4.320 -0.037 0.000 0.295 142 A C -1.101 176.355 177.584 -0.215 0.000 1.121 142 A CA -0.425 51.400 52.037 -0.353 0.000 0.742 142 A CB 1.448 19.982 19.000 -0.778 0.000 1.181 142 A HN 0.332 nan 8.150 nan 0.000 0.454 143 V N 3.277 122.906 119.914 -0.476 0.000 2.448 143 V HA 0.401 4.498 4.120 -0.037 0.000 0.295 143 V C -0.634 175.276 176.094 -0.308 0.000 1.025 143 V CA -0.574 61.442 62.300 -0.474 0.000 0.859 143 V CB 1.462 32.630 31.823 -1.093 0.000 0.988 143 V HN 0.787 nan 8.190 nan 0.000 0.431 144 L N 4.994 126.188 121.223 -0.048 0.000 2.255 144 L HA 0.761 5.078 4.340 -0.037 0.000 0.289 144 L C 0.613 177.554 176.870 0.118 0.000 1.046 144 L CA 0.263 55.112 54.840 0.015 0.000 0.816 144 L CB 0.768 42.861 42.059 0.057 0.000 1.197 144 L HN 0.732 nan 8.230 nan 0.000 0.427 145 G N 6.302 115.208 108.800 0.177 0.000 2.322 145 G HA2 0.605 4.543 3.960 -0.037 0.000 0.309 145 G HA3 0.605 4.543 3.960 -0.037 0.000 0.309 145 G C -0.785 174.074 174.900 -0.069 0.000 1.121 145 G CA -0.382 44.847 45.100 0.215 0.000 0.886 145 G HN 0.571 nan 8.290 nan 0.000 0.447 146 I N 1.855 122.373 120.570 -0.086 0.000 2.466 146 I HA 0.308 4.456 4.170 -0.037 0.000 0.289 146 I C -0.751 175.276 176.117 -0.149 0.000 1.026 146 I CA -0.682 60.533 61.300 -0.143 0.000 1.078 146 I CB 1.943 39.932 38.000 -0.019 0.000 1.249 146 I HN 0.248 nan 8.210 nan 0.000 0.429 147 F N 6.093 126.025 119.950 -0.031 0.000 2.429 147 F HA 0.375 4.879 4.527 -0.038 0.000 0.348 147 F C -0.035 175.710 175.800 -0.092 0.000 1.109 147 F CA -0.365 57.525 58.000 -0.184 0.000 1.232 147 F CB 0.573 39.096 39.000 -0.795 0.000 1.157 147 F HN 0.157 nan 8.300 nan 0.000 0.564 148 L N 3.497 124.871 121.223 0.251 0.000 2.333 148 L HA 0.454 4.772 4.340 -0.037 0.000 0.280 148 L C -0.420 176.613 176.870 0.272 0.000 1.004 148 L CA -0.664 54.313 54.840 0.230 0.000 0.820 148 L CB 1.712 43.923 42.059 0.253 0.000 1.247 148 L HN 0.589 nan 8.230 nan 0.000 0.416 149 K N 2.067 122.604 120.400 0.229 0.000 2.267 149 K HA 0.811 5.108 4.320 -0.037 0.000 0.246 149 K C -1.143 175.525 176.600 0.114 0.000 0.954 149 K CA -0.950 55.478 56.287 0.235 0.000 0.824 149 K CB 2.055 34.718 32.500 0.272 0.000 1.167 149 K HN 0.148 nan 8.250 nan 0.000 0.431 150 V N 1.639 121.597 119.914 0.074 0.000 2.498 150 V HA 0.513 4.611 4.120 -0.037 0.000 0.279 150 V C 0.607 176.714 176.094 0.023 0.000 1.048 150 V CA 0.697 63.012 62.300 0.024 0.000 0.967 150 V CB 0.471 32.297 31.823 0.004 0.000 0.988 150 V HN 1.121 nan 8.190 nan 0.000 0.473 151 G N 3.518 112.324 108.800 0.010 0.000 2.927 151 G HA2 0.253 4.190 3.960 -0.037 0.000 0.111 151 G HA3 0.253 4.190 3.960 -0.037 0.000 0.111 151 G C -0.184 174.717 174.900 0.001 0.000 1.198 151 G CA 0.233 45.339 45.100 0.010 0.000 1.382 151 G HN 0.837 nan 8.290 nan 0.000 0.663 152 S N 0.541 116.246 115.700 0.007 0.000 2.617 152 S HA 0.700 5.148 4.470 -0.037 0.000 0.269 152 S C 0.562 175.162 174.600 0.000 0.000 1.292 152 S CA 0.401 58.603 58.200 0.003 0.000 1.010 152 S CB 1.435 64.640 63.200 0.008 0.000 0.944 152 S HN 1.817 nan 8.310 nan 0.000 0.536 153 A N 1.065 123.883 122.820 -0.004 0.000 2.483 153 A HA 0.445 4.743 4.320 -0.037 0.000 0.238 153 A C 0.279 177.871 177.584 0.013 0.000 1.070 153 A CA -0.293 51.741 52.037 -0.006 0.000 0.770 153 A CB -0.113 18.883 19.000 -0.007 0.000 1.008 153 A HN 0.736 nan 8.150 nan 0.000 0.497 154 K N 2.672 123.085 120.400 0.022 0.000 2.347 154 K HA 0.456 4.754 4.320 -0.037 0.000 0.262 154 K C -2.306 174.334 176.600 0.067 0.000 1.052 154 K CA -2.313 54.005 56.287 0.051 0.000 0.946 154 K CB 1.065 33.609 32.500 0.072 0.000 1.220 154 K HN 0.279 nan 8.250 nan 0.000 0.450 155 P HA -0.148 nan 4.420 nan 0.000 0.216 155 P C 0.949 178.314 177.300 0.109 0.000 1.153 155 P CA 1.310 64.451 63.100 0.068 0.000 0.858 155 P CB 0.263 31.992 31.700 0.049 0.000 0.789 156 G N -0.648 108.226 108.800 0.122 0.000 2.470 156 G HA2 -0.212 3.726 3.960 -0.037 0.000 0.220 156 G HA3 -0.212 3.726 3.960 -0.037 0.000 0.220 156 G C 1.337 176.440 174.900 0.338 0.000 1.121 156 G CA 0.277 45.485 45.100 0.181 0.000 0.766 156 G HN 0.245 nan 8.290 nan 0.000 0.553 157 L N -0.177 121.209 121.223 0.271 0.000 2.446 157 L HA 0.260 4.578 4.340 -0.037 0.000 0.219 157 L C 2.535 179.548 176.870 0.239 0.000 1.116 157 L CA 1.120 56.140 54.840 0.301 0.000 0.844 157 L CB -0.092 42.087 42.059 0.201 0.000 0.970 157 L HN 0.181 nan 8.230 nan 0.000 0.457 158 Q N 0.209 120.119 119.800 0.183 0.000 2.135 158 Q HA -0.241 4.076 4.340 -0.037 0.000 0.204 158 Q C 2.133 178.231 176.000 0.163 0.000 0.981 158 Q CA 1.861 57.741 55.803 0.130 0.000 0.856 158 Q CB -0.087 28.705 28.738 0.090 0.000 0.902 158 Q HN 0.452 nan 8.270 nan 0.000 0.425 159 K N -1.038 119.521 120.400 0.265 0.000 2.063 159 K HA -0.122 4.176 4.320 -0.037 0.000 0.208 159 K C 1.938 178.730 176.600 0.319 0.000 1.048 159 K CA 1.484 57.960 56.287 0.315 0.000 0.928 159 K CB -0.101 32.668 32.500 0.449 0.000 0.713 159 K HN 0.098 nan 8.250 nan 0.000 0.442 160 V N 0.758 120.823 119.914 0.251 0.000 2.307 160 V HA -0.212 3.885 4.120 -0.037 0.000 0.245 160 V C 2.260 178.282 176.094 -0.120 0.000 1.045 160 V CA 1.428 63.715 62.300 -0.022 0.000 1.024 160 V CB -0.328 31.532 31.823 0.061 0.000 0.651 160 V HN 0.079 nan 8.190 nan 0.000 0.449 161 V N 0.353 120.264 119.914 -0.006 0.000 2.392 161 V HA -0.276 3.822 4.120 -0.037 0.000 0.249 161 V C 2.268 178.315 176.094 -0.079 0.000 1.059 161 V CA 2.233 64.504 62.300 -0.048 0.000 1.051 161 V CB -0.690 31.120 31.823 -0.022 0.000 0.658 161 V HN 0.577 nan 8.190 nan 0.000 0.455 162 D N -0.700 119.687 120.400 -0.022 0.000 2.219 162 D HA -0.109 4.509 4.640 -0.037 0.000 0.205 162 D C 1.931 178.204 176.300 -0.045 0.000 0.970 162 D CA 1.121 55.112 54.000 -0.015 0.000 0.851 162 D CB 0.013 40.836 40.800 0.038 0.000 0.943 162 D HN 0.381 nan 8.370 nan 0.000 0.488 163 V N 0.551 120.415 119.914 -0.082 0.000 3.406 163 V HA -0.000 4.098 4.120 -0.037 0.000 0.263 163 V C 2.122 178.078 176.094 -0.229 0.000 1.172 163 V CA 0.313 62.536 62.300 -0.127 0.000 1.140 163 V CB -0.138 31.605 31.823 -0.134 0.000 0.784 163 V HN 0.131 nan 8.190 nan 0.000 0.467 164 L N -0.258 120.785 121.223 -0.300 0.000 2.129 164 L HA -0.203 4.115 4.340 -0.037 0.000 0.212 164 L C 2.310 179.050 176.870 -0.216 0.000 1.087 164 L CA 1.823 56.452 54.840 -0.352 0.000 0.757 164 L CB -0.762 41.053 42.059 -0.406 0.000 0.896 164 L HN 0.342 nan 8.230 nan 0.000 0.434 165 D N -0.098 120.213 120.400 -0.149 0.000 2.149 165 D HA -0.158 4.460 4.640 -0.037 0.000 0.198 165 D C 2.320 178.565 176.300 -0.091 0.000 0.990 165 D CA 1.792 55.732 54.000 -0.100 0.000 0.839 165 D CB 0.037 40.794 40.800 -0.071 0.000 0.948 165 D HN 0.398 nan 8.370 nan 0.000 0.460 166 S N 0.027 115.667 115.700 -0.100 0.000 2.522 166 S HA -0.061 4.387 4.470 -0.037 0.000 0.227 166 S C 1.536 176.081 174.600 -0.093 0.000 0.986 166 S CA 0.063 58.214 58.200 -0.082 0.000 0.929 166 S CB -0.431 62.728 63.200 -0.069 0.000 0.769 166 S HN 0.458 nan 8.310 nan 0.000 0.529 167 I N -2.484 118.011 120.570 -0.125 0.000 3.176 167 I HA 0.502 4.649 4.170 -0.037 0.000 0.339 167 I C 1.019 177.074 176.117 -0.102 0.000 1.505 167 I CA -0.765 60.465 61.300 -0.117 0.000 0.969 167 I CB 0.466 38.373 38.000 -0.156 0.000 1.636 167 I HN -0.070 nan 8.210 nan 0.000 0.523 168 K N 1.692 122.042 120.400 -0.082 0.000 2.103 168 K HA -0.077 4.220 4.320 -0.037 0.000 0.207 168 K C 0.756 177.336 176.600 -0.033 0.000 1.048 168 K CA 1.941 58.191 56.287 -0.061 0.000 0.930 168 K CB 0.067 32.539 32.500 -0.047 0.000 0.716 168 K HN 0.715 nan 8.250 nan 0.000 0.444 169 T N -1.689 112.848 114.554 -0.029 0.000 2.950 169 T HA 0.235 4.563 4.350 -0.037 0.000 0.288 169 T C -0.584 174.107 174.700 -0.015 0.000 1.035 169 T CA -1.113 60.980 62.100 -0.012 0.000 1.028 169 T CB 1.884 70.747 68.868 -0.010 0.000 1.109 169 T HN 0.058 nan 8.240 nan 0.000 0.514 170 K N 0.115 120.514 120.400 -0.003 0.000 2.511 170 K HA 0.275 4.572 4.320 -0.037 0.000 0.280 170 K C 1.409 177.987 176.600 -0.036 0.000 1.008 170 K CA 1.376 57.652 56.287 -0.017 0.000 1.050 170 K CB -0.607 31.883 32.500 -0.017 0.000 0.889 170 K HN 1.128 nan 8.250 nan 0.000 0.484 171 G N 3.263 112.036 108.800 -0.046 0.000 2.258 171 G HA2 -0.256 3.682 3.960 -0.037 0.000 0.233 171 G HA3 -0.256 3.682 3.960 -0.037 0.000 0.233 171 G C -0.206 174.667 174.900 -0.045 0.000 1.006 171 G CA 0.056 45.128 45.100 -0.047 0.000 0.620 171 G HN 0.605 nan 8.290 nan 0.000 0.511 172 K N 1.383 121.755 120.400 -0.046 0.000 2.237 172 K HA 0.548 4.846 4.320 -0.037 0.000 0.270 172 K C 0.328 176.891 176.600 -0.062 0.000 1.015 172 K CA 0.629 56.885 56.287 -0.050 0.000 0.949 172 K CB 1.177 33.646 32.500 -0.051 0.000 0.976 172 K HN 0.579 nan 8.250 nan 0.000 0.472 173 S N -0.077 115.586 115.700 -0.061 0.000 2.618 173 S HA 0.843 5.290 4.470 -0.037 0.000 0.277 173 S C -1.360 173.203 174.600 -0.063 0.000 1.138 173 S CA -1.067 57.090 58.200 -0.070 0.000 0.844 173 S CB 2.140 65.304 63.200 -0.061 0.000 1.127 173 S HN 0.676 nan 8.310 nan 0.000 0.474 174 A N 0.723 123.503 122.820 -0.065 0.000 2.594 174 A HA 0.689 4.986 4.320 -0.037 0.000 0.295 174 A C -1.557 176.030 177.584 0.005 0.000 1.071 174 A CA -0.845 51.172 52.037 -0.033 0.000 0.685 174 A CB 0.941 19.916 19.000 -0.041 0.000 1.285 174 A HN 0.782 nan 8.150 nan 0.000 0.405 175 D N 0.504 120.922 120.400 0.029 0.000 2.455 175 D HA 0.324 4.942 4.640 -0.037 0.000 0.241 175 D C -1.230 175.160 176.300 0.150 0.000 1.138 175 D CA 1.304 55.335 54.000 0.051 0.000 0.877 175 D CB 0.655 41.469 40.800 0.024 0.000 1.187 175 D HN 0.325 nan 8.370 nan 0.000 0.451 176 F N 2.070 121.968 119.950 -0.087 0.000 2.872 176 F HA 0.093 4.604 4.527 -0.026 0.000 0.365 176 F C -0.141 175.619 175.800 -0.066 0.000 1.296 176 F CA -0.591 57.358 58.000 -0.085 0.000 1.199 176 F CB 0.544 39.456 39.000 -0.148 0.000 1.687 176 F HN 0.085 nan 8.300 nan 0.000 0.604 177 T N -0.928 113.519 114.554 -0.179 0.000 2.927 177 T HA 0.386 4.714 4.350 -0.037 0.000 0.281 177 T C 0.326 174.914 174.700 -0.186 0.000 0.998 177 T CA -0.358 61.654 62.100 -0.147 0.000 1.019 177 T CB 1.332 70.157 68.868 -0.072 0.000 1.061 177 T HN 0.492 nan 8.240 nan 0.000 0.518 178 N N -1.239 117.406 118.700 -0.091 0.000 2.747 178 N HA -0.179 4.539 4.740 -0.037 0.000 0.249 178 N C -1.077 174.394 175.510 -0.065 0.000 1.107 178 N CA 0.494 53.507 53.050 -0.062 0.000 0.707 178 N CB -1.797 36.651 38.487 -0.065 0.000 1.054 178 N HN 0.642 nan 8.380 nan 0.000 0.555 179 F N 1.436 121.279 119.950 -0.178 0.000 2.408 179 F HA 0.397 4.906 4.527 -0.029 0.000 0.344 179 F C 0.089 175.975 175.800 0.143 0.000 1.112 179 F CA -1.166 56.780 58.000 -0.089 0.000 1.096 179 F CB 0.892 39.810 39.000 -0.136 0.000 1.129 179 F HN -0.045 nan 8.300 nan 0.000 0.486 180 D N 8.448 128.393 120.400 -0.758 0.000 2.373 180 D HA 0.285 4.903 4.640 -0.037 0.000 0.227 180 D C -1.760 174.191 176.300 -0.581 0.000 1.091 180 D CA -2.481 51.256 54.000 -0.438 0.000 0.840 180 D CB 1.693 42.336 40.800 -0.261 0.000 1.060 180 D HN 0.308 nan 8.370 nan 0.000 0.502 181 P HA -0.063 nan 4.420 nan 0.000 0.230 181 P C 0.999 178.354 177.300 0.091 0.000 1.158 181 P CA 0.338 63.474 63.100 0.060 0.000 0.769 181 P CB 0.458 32.142 31.700 -0.027 0.000 0.807 182 R N -0.166 120.381 120.500 0.078 0.000 2.189 182 R HA 0.006 4.324 4.340 -0.037 0.000 0.223 182 R C 2.376 178.694 176.300 0.031 0.000 1.092 182 R CA 1.159 57.314 56.100 0.091 0.000 0.989 182 R CB -0.832 29.503 30.300 0.059 0.000 0.876 182 R HN 0.230 nan 8.270 nan 0.000 0.457 183 G N 0.057 108.849 108.800 -0.012 0.000 2.848 183 G HA2 -0.058 3.879 3.960 -0.037 0.000 0.208 183 G HA3 -0.058 3.879 3.960 -0.037 0.000 0.208 183 G C 1.064 176.010 174.900 0.077 0.000 1.152 183 G CA 0.053 45.163 45.100 0.018 0.000 0.789 183 G HN 0.174 nan 8.290 nan 0.000 0.531 184 L N -0.042 121.232 121.223 0.086 0.000 2.693 184 L HA 0.395 4.712 4.340 -0.037 0.000 0.235 184 L C 0.422 177.329 176.870 0.062 0.000 1.127 184 L CA -0.184 54.713 54.840 0.096 0.000 0.914 184 L CB 0.163 42.254 42.059 0.053 0.000 1.193 184 L HN 0.041 nan 8.230 nan 0.000 0.502 185 L N 2.000 123.252 121.223 0.048 0.000 2.350 185 L HA 0.355 4.673 4.340 -0.037 0.000 0.275 185 L C -1.813 175.067 176.870 0.017 0.000 1.099 185 L CA -1.760 53.095 54.840 0.025 0.000 0.808 185 L CB 0.569 42.631 42.059 0.005 0.000 1.149 185 L HN -0.138 nan 8.230 nan 0.000 0.442 186 P HA 0.044 nan 4.420 nan 0.000 0.277 186 P C 0.122 177.414 177.300 -0.013 0.000 1.271 186 P CA -0.448 62.654 63.100 0.003 0.000 0.795 186 P CB 1.029 32.728 31.700 -0.002 0.000 1.101 187 E N -0.051 120.138 120.200 -0.018 0.000 2.072 187 E HA -0.075 4.253 4.350 -0.037 0.000 0.191 187 E C 0.567 177.143 176.600 -0.041 0.000 0.985 187 E CA 0.585 56.969 56.400 -0.026 0.000 0.801 187 E CB 0.023 29.708 29.700 -0.024 0.000 0.750 187 E HN 0.371 nan 8.360 nan 0.000 0.452 188 S N -0.555 115.113 115.700 -0.054 0.000 2.617 188 S HA 0.311 4.759 4.470 -0.037 0.000 0.283 188 S C 0.371 174.933 174.600 -0.064 0.000 1.189 188 S CA -0.711 57.444 58.200 -0.074 0.000 1.036 188 S CB 1.134 64.262 63.200 -0.120 0.000 1.014 188 S HN 0.314 nan 8.310 nan 0.000 0.522 189 L N 2.414 123.608 121.223 -0.048 0.000 2.910 189 L HA 0.334 4.651 4.340 -0.037 0.000 0.252 189 L C -0.264 176.648 176.870 0.069 0.000 1.195 189 L CA -0.298 54.544 54.840 0.002 0.000 1.003 189 L CB 0.109 42.171 42.059 0.005 0.000 1.328 189 L HN 0.537 nan 8.230 nan 0.000 0.540 190 D N 1.155 121.515 120.400 -0.067 0.000 2.423 190 D HA 0.233 4.851 4.640 -0.037 0.000 0.238 190 D C -0.445 175.819 176.300 -0.061 0.000 1.142 190 D CA 0.771 54.685 54.000 -0.143 0.000 0.884 190 D CB 0.749 41.250 40.800 -0.498 0.000 1.199 190 D HN 0.110 nan 8.370 nan 0.000 0.438 191 Y N -1.710 118.596 120.300 0.010 0.000 2.705 191 Y HA 0.622 5.150 4.550 -0.037 0.000 0.332 191 Y C -1.536 174.364 175.900 0.000 0.000 1.221 191 Y CA -1.438 56.647 58.100 -0.025 0.000 1.059 191 Y CB 1.043 39.518 38.460 0.024 0.000 1.298 191 Y HN 0.243 nan 8.280 nan 0.000 0.459 192 W N 0.446 122.028 121.300 0.470 0.000 2.781 192 W HA 0.654 5.291 4.660 -0.038 0.000 0.345 192 W C -0.890 175.885 176.519 0.426 0.000 1.085 192 W CA -0.776 56.765 57.345 0.326 0.000 1.198 192 W CB 2.363 31.980 29.460 0.261 0.000 1.423 192 W HN 0.719 nan 8.180 nan 0.000 0.532 193 T N 2.173 117.082 114.554 0.593 0.000 2.956 193 T HA 0.639 4.966 4.350 -0.037 0.000 0.312 193 T C -1.798 173.158 174.700 0.427 0.000 1.151 193 T CA -0.230 62.131 62.100 0.436 0.000 1.024 193 T CB 1.299 70.357 68.868 0.316 0.000 1.140 193 T HN 0.328 nan 8.240 nan 0.000 0.473 194 Y N 1.919 122.355 120.300 0.228 0.000 2.624 194 Y HA 0.768 5.295 4.550 -0.038 0.000 0.334 194 Y C -3.265 172.767 175.900 0.219 0.000 1.155 194 Y CA -2.550 55.662 58.100 0.187 0.000 1.046 194 Y CB 0.648 39.205 38.460 0.162 0.000 1.316 194 Y HN 0.391 nan 8.280 nan 0.000 0.457 195 P HA 0.487 nan 4.420 nan 0.000 0.287 195 P C -0.445 176.908 177.300 0.089 0.000 1.281 195 P CA 0.437 63.552 63.100 0.025 0.000 0.781 195 P CB 1.885 33.641 31.700 0.093 0.000 0.903 196 G N 1.849 110.705 108.800 0.093 0.000 3.039 196 G HA2 0.658 4.595 3.960 -0.037 0.000 0.202 196 G HA3 0.658 4.595 3.960 -0.037 0.000 0.202 196 G C -0.888 174.180 174.900 0.280 0.000 1.151 196 G CA -0.323 44.955 45.100 0.295 0.000 0.836 196 G HN 0.657 nan 8.290 nan 0.000 0.598 197 S N -1.538 114.414 115.700 0.420 0.000 2.720 197 S HA 0.711 5.158 4.470 -0.037 0.000 0.287 197 S C -0.618 174.211 174.600 0.381 0.000 1.168 197 S CA -0.766 57.604 58.200 0.284 0.000 0.832 197 S CB 0.920 64.231 63.200 0.185 0.000 1.166 197 S HN 0.610 nan 8.310 nan 0.000 0.493 198 L N 1.411 122.754 121.223 0.200 0.000 2.467 198 L HA 0.298 4.615 4.340 -0.037 0.000 0.270 198 L C 1.731 178.731 176.870 0.217 0.000 1.205 198 L CA 0.056 55.017 54.840 0.202 0.000 0.828 198 L CB 0.620 42.712 42.059 0.055 0.000 1.101 198 L HN 1.090 nan 8.230 nan 0.000 0.479 199 T N -3.785 110.936 114.554 0.279 0.000 3.086 199 T HA 0.086 4.414 4.350 -0.037 0.000 0.250 199 T C 0.512 175.306 174.700 0.155 0.000 1.074 199 T CA 0.120 62.363 62.100 0.238 0.000 0.988 199 T CB -0.245 68.784 68.868 0.268 0.000 0.988 199 T HN 0.729 nan 8.240 nan 0.000 0.530 200 T N -0.912 113.582 114.554 -0.101 0.000 2.916 200 T HA 0.647 4.975 4.350 -0.037 0.000 0.292 200 T C -3.362 170.742 174.700 -0.994 0.000 1.055 200 T CA -2.470 59.223 62.100 -0.679 0.000 1.009 200 T CB 1.765 70.307 68.868 -0.543 0.000 1.118 200 T HN -0.241 nan 8.240 nan 0.000 0.497 201 P HA 0.131 nan 4.420 nan 0.000 0.266 201 P C -1.542 175.140 177.300 -1.030 0.000 1.193 201 P CA -1.059 60.978 63.100 -1.772 0.000 0.770 201 P CB 0.102 30.079 31.700 -2.871 0.000 0.836 202 P HA 0.021 nan 4.420 nan 0.000 0.247 202 P C 0.177 177.245 177.300 -0.388 0.000 1.225 202 P CA 0.391 63.120 63.100 -0.618 0.000 0.768 202 P CB -0.163 31.423 31.700 -0.191 0.000 1.020 203 L N -2.800 118.199 121.223 -0.374 0.000 3.839 203 L HA -0.211 4.107 4.340 -0.037 0.000 0.416 203 L C 0.450 177.292 176.870 -0.048 0.000 1.195 203 L CA 0.069 54.811 54.840 -0.163 0.000 0.946 203 L CB -2.376 39.608 42.059 -0.125 0.000 1.891 203 L HN 0.086 nan 8.230 nan 0.000 0.963 204 L N 0.802 121.991 121.223 -0.057 0.000 2.525 204 L HA 0.001 4.318 4.340 -0.037 0.000 0.278 204 L C 1.242 178.115 176.870 0.005 0.000 1.218 204 L CA 0.456 55.279 54.840 -0.029 0.000 0.878 204 L CB 0.160 42.182 42.059 -0.062 0.000 1.127 204 L HN 0.177 nan 8.230 nan 0.000 0.492 205 E N 2.570 122.779 120.200 0.014 0.000 2.028 205 E HA 0.084 4.412 4.350 -0.037 0.000 0.275 205 E C 0.245 176.851 176.600 0.009 0.000 1.171 205 E CA -0.250 56.173 56.400 0.039 0.000 1.186 205 E CB 0.098 29.830 29.700 0.052 0.000 1.256 205 E HN 0.729 nan 8.360 nan 0.000 0.474 206 C N -1.361 117.931 119.300 -0.013 0.000 3.385 206 C HA 0.383 4.820 4.460 -0.037 0.000 0.288 206 C C 0.522 175.483 174.990 -0.048 0.000 1.429 206 C CA -0.636 58.355 59.018 -0.045 0.000 1.778 206 C CB -0.974 26.707 27.740 -0.097 0.000 2.503 206 C HN 0.151 nan 8.230 nan 0.000 0.646 207 V N 1.947 121.824 119.914 -0.062 0.000 2.483 207 V HA 0.470 4.568 4.120 -0.037 0.000 0.295 207 V C 0.124 176.078 176.094 -0.233 0.000 1.035 207 V CA 0.362 62.542 62.300 -0.201 0.000 0.896 207 V CB 1.665 33.254 31.823 -0.391 0.000 0.986 207 V HN 0.423 nan 8.190 nan 0.000 0.447 208 T N 4.406 118.781 114.554 -0.299 0.000 2.781 208 T HA 0.312 4.639 4.350 -0.037 0.000 0.305 208 T C -0.566 173.889 174.700 -0.408 0.000 1.001 208 T CA -0.086 61.854 62.100 -0.267 0.000 0.950 208 T CB 0.076 68.809 68.868 -0.224 0.000 0.955 208 T HN 0.569 nan 8.240 nan 0.000 0.471 209 W N 3.755 124.842 121.300 -0.356 0.000 2.287 209 W HA 0.525 5.160 4.660 -0.041 0.000 0.313 209 W C 0.055 176.449 176.519 -0.207 0.000 1.267 209 W CA -0.686 56.464 57.345 -0.325 0.000 1.201 209 W CB 0.466 29.605 29.460 -0.535 0.000 1.196 209 W HN 0.459 nan 8.180 nan 0.000 0.536 210 I N 4.801 125.400 120.570 0.049 0.000 2.437 210 I HA 0.178 4.326 4.170 -0.037 0.000 0.279 210 I C -0.768 175.424 176.117 0.125 0.000 1.028 210 I CA -0.807 60.490 61.300 -0.005 0.000 1.142 210 I CB 0.778 38.599 38.000 -0.298 0.000 1.266 210 I HN -0.076 nan 8.210 nan 0.000 0.461 211 V N 7.065 127.138 119.914 0.265 0.000 2.350 211 V HA 0.348 4.446 4.120 -0.037 0.000 0.276 211 V C 0.371 176.651 176.094 0.311 0.000 1.028 211 V CA -0.597 61.837 62.300 0.223 0.000 0.860 211 V CB 1.389 33.329 31.823 0.195 0.000 0.990 211 V HN 0.484 nan 8.190 nan 0.000 0.453 212 L N 4.637 125.936 121.223 0.126 0.000 2.410 212 L HA 0.279 4.597 4.340 -0.037 0.000 0.273 212 L C 1.716 178.663 176.870 0.127 0.000 1.152 212 L CA -0.059 54.836 54.840 0.091 0.000 0.855 212 L CB 0.431 42.501 42.059 0.018 0.000 1.129 212 L HN 0.694 nan 8.230 nan 0.000 0.463 213 K N 2.618 122.945 120.400 -0.121 0.000 2.057 213 K HA -0.116 4.182 4.320 -0.037 0.000 0.207 213 K C 0.669 177.279 176.600 0.018 0.000 1.049 213 K CA 1.101 57.233 56.287 -0.259 0.000 0.931 213 K CB 0.243 32.233 32.500 -0.850 0.000 0.714 213 K HN 0.656 nan 8.250 nan 0.000 0.440 214 E N 1.842 122.017 120.200 -0.042 0.000 2.130 214 E HA 0.181 4.508 4.350 -0.037 0.000 0.284 214 E C -2.457 174.175 176.600 0.054 0.000 1.018 214 E CA -2.567 53.833 56.400 0.001 0.000 0.817 214 E CB 1.184 30.853 29.700 -0.052 0.000 1.078 214 E HN 0.075 nan 8.360 nan 0.000 0.396 215 P HA 0.190 nan 4.420 nan 0.000 0.276 215 P C -0.652 176.689 177.300 0.067 0.000 1.244 215 P CA -0.280 62.856 63.100 0.060 0.000 0.801 215 P CB 0.575 32.288 31.700 0.023 0.000 1.006 216 I N -2.515 118.104 120.570 0.080 0.000 2.525 216 I HA 0.575 4.723 4.170 -0.037 0.000 0.301 216 I C -0.414 175.757 176.117 0.090 0.000 0.992 216 I CA -0.596 60.751 61.300 0.079 0.000 1.162 216 I CB 1.918 39.971 38.000 0.087 0.000 1.332 216 I HN 0.023 nan 8.210 nan 0.000 0.458 217 S N 4.110 119.853 115.700 0.071 0.000 2.508 217 S HA 0.675 5.123 4.470 -0.037 0.000 0.284 217 S C -0.162 174.463 174.600 0.041 0.000 1.192 217 S CA -0.667 57.570 58.200 0.061 0.000 1.070 217 S CB 1.621 64.849 63.200 0.046 0.000 1.004 217 S HN 0.655 nan 8.310 nan 0.000 0.493 218 V N 0.401 120.326 119.914 0.018 0.000 2.962 218 V HA 0.875 4.973 4.120 -0.037 0.000 0.313 218 V C 0.033 176.095 176.094 -0.052 0.000 1.099 218 V CA -1.134 61.147 62.300 -0.031 0.000 0.971 218 V CB 1.593 33.363 31.823 -0.088 0.000 1.028 218 V HN 0.851 nan 8.190 nan 0.000 0.430 219 S N 1.215 116.871 115.700 -0.074 0.000 2.632 219 S HA 0.326 4.773 4.470 -0.037 0.000 0.267 219 S C 1.487 176.024 174.600 -0.105 0.000 1.276 219 S CA 0.197 58.355 58.200 -0.070 0.000 0.998 219 S CB 1.255 64.420 63.200 -0.058 0.000 0.953 219 S HN 2.029 nan 8.310 nan 0.000 0.547 220 S N 0.713 116.365 115.700 -0.079 0.000 2.382 220 S HA -0.179 4.269 4.470 -0.037 0.000 0.228 220 S C 1.329 175.861 174.600 -0.114 0.000 1.027 220 S CA 1.336 59.484 58.200 -0.086 0.000 0.991 220 S CB -0.880 62.289 63.200 -0.051 0.000 0.823 220 S HN 0.795 nan 8.310 nan 0.000 0.469 221 E N 1.414 121.553 120.200 -0.102 0.000 2.106 221 E HA -0.089 4.238 4.350 -0.037 0.000 0.192 221 E C 2.454 178.956 176.600 -0.163 0.000 0.984 221 E CA 1.468 57.804 56.400 -0.106 0.000 0.806 221 E CB -0.286 29.369 29.700 -0.075 0.000 0.750 221 E HN 0.696 nan 8.360 nan 0.000 0.458 222 Q N 0.088 119.764 119.800 -0.206 0.000 2.016 222 Q HA -0.114 4.204 4.340 -0.037 0.000 0.200 222 Q C 2.331 177.980 176.000 -0.585 0.000 0.978 222 Q CA 1.594 57.206 55.803 -0.318 0.000 0.833 222 Q CB -0.103 28.466 28.738 -0.282 0.000 0.895 222 Q HN 0.190 nan 8.270 nan 0.000 0.427 223 V N 1.302 120.858 119.914 -0.597 0.000 2.490 223 V HA -0.246 3.851 4.120 -0.037 0.000 0.250 223 V C 2.211 178.035 176.094 -0.450 0.000 1.061 223 V CA 1.318 63.169 62.300 -0.748 0.000 1.064 223 V CB -0.567 31.019 31.823 -0.394 0.000 0.670 223 V HN 0.315 nan 8.190 nan 0.000 0.461 224 L N -0.392 120.671 121.223 -0.266 0.000 2.079 224 L HA -0.208 4.109 4.340 -0.037 0.000 0.210 224 L C 2.588 179.380 176.870 -0.130 0.000 1.081 224 L CA 1.744 56.499 54.840 -0.141 0.000 0.752 224 L CB -0.460 41.541 42.059 -0.096 0.000 0.896 224 L HN 0.280 nan 8.230 nan 0.000 0.433 225 K N -1.091 119.204 120.400 -0.174 0.000 2.211 225 K HA -0.118 4.180 4.320 -0.037 0.000 0.203 225 K C 1.998 178.563 176.600 -0.059 0.000 1.050 225 K CA 0.874 57.095 56.287 -0.111 0.000 0.945 225 K CB -0.081 32.351 32.500 -0.112 0.000 0.732 225 K HN 0.113 nan 8.250 nan 0.000 0.451 226 F N 1.556 121.239 119.950 -0.445 0.000 2.134 226 F HA -0.081 4.430 4.527 -0.027 0.000 0.299 226 F C 1.944 177.480 175.800 -0.440 0.000 1.097 226 F CA 1.083 58.620 58.000 -0.772 0.000 1.264 226 F CB -0.638 37.464 39.000 -1.496 0.000 1.001 226 F HN -0.057 nan 8.300 nan 0.000 0.479 227 R N 0.266 120.759 120.500 -0.011 0.000 2.328 227 R HA -0.079 4.238 4.340 -0.037 0.000 0.207 227 R C 1.571 177.938 176.300 0.111 0.000 1.056 227 R CA 0.525 56.733 56.100 0.179 0.000 1.016 227 R CB -0.219 30.169 30.300 0.148 0.000 0.872 227 R HN 0.281 nan 8.270 nan 0.000 0.471 228 K N 0.359 120.782 120.400 0.038 0.000 2.393 228 K HA 0.142 4.439 4.320 -0.037 0.000 0.193 228 K C 0.446 177.050 176.600 0.008 0.000 1.026 228 K CA 0.078 56.373 56.287 0.014 0.000 1.064 228 K CB 0.337 32.825 32.500 -0.020 0.000 0.833 228 K HN 0.104 nan 8.250 nan 0.000 0.521 229 L N 1.304 122.545 121.223 0.031 0.000 2.472 229 L HA 0.068 4.386 4.340 -0.037 0.000 0.260 229 L C 0.073 176.938 176.870 -0.008 0.000 1.209 229 L CA -0.029 54.823 54.840 0.020 0.000 0.817 229 L CB 0.383 42.499 42.059 0.094 0.000 1.106 229 L HN 0.115 nan 8.230 nan 0.000 0.479 230 N N -0.217 118.470 118.700 -0.022 0.000 2.314 230 N HA 0.270 4.988 4.740 -0.037 0.000 0.304 230 N C -0.072 175.440 175.510 0.003 0.000 1.073 230 N CA -0.710 52.328 53.050 -0.020 0.000 0.822 230 N CB 1.724 40.225 38.487 0.023 0.000 1.280 230 N HN 0.360 nan 8.380 nan 0.000 0.489 231 F N 0.614 120.602 119.950 0.063 0.000 2.234 231 F HA -0.038 4.445 4.527 -0.073 0.000 0.296 231 F C 1.667 177.466 175.800 -0.003 0.000 1.089 231 F CA 0.357 58.381 58.000 0.040 0.000 1.343 231 F CB -0.232 38.797 39.000 0.048 0.000 1.040 231 F HN 0.508 nan 8.300 nan 0.000 0.498 232 N N 0.715 119.533 118.700 0.198 0.000 2.354 232 N HA 0.179 4.896 4.740 -0.037 0.000 0.246 232 N C 0.398 175.929 175.510 0.036 0.000 1.285 232 N CA 0.312 53.412 53.050 0.083 0.000 0.925 232 N CB 0.718 39.245 38.487 0.067 0.000 1.174 232 N HN 0.101 nan 8.380 nan 0.000 0.478 233 G N -0.812 107.989 108.800 0.002 0.000 2.502 233 G HA2 0.160 4.097 3.960 -0.037 0.000 0.305 233 G HA3 0.160 4.097 3.960 -0.037 0.000 0.305 233 G C -0.481 174.414 174.900 -0.008 0.000 1.190 233 G CA -0.611 44.481 45.100 -0.012 0.000 0.933 233 G HN 0.758 nan 8.290 nan 0.000 0.503 234 E N -0.660 119.532 120.200 -0.012 0.000 2.442 234 E HA 0.322 4.650 4.350 -0.037 0.000 0.262 234 E C 1.314 177.908 176.600 -0.010 0.000 1.004 234 E CA 0.942 57.336 56.400 -0.010 0.000 0.928 234 E CB 0.096 29.787 29.700 -0.015 0.000 0.937 234 E HN 1.110 nan 8.360 nan 0.000 0.446 235 G N 3.256 112.052 108.800 -0.006 0.000 2.159 235 G HA2 -0.279 3.659 3.960 -0.037 0.000 0.256 235 G HA3 -0.279 3.659 3.960 -0.037 0.000 0.256 235 G C -0.112 174.786 174.900 -0.004 0.000 0.977 235 G CA 0.512 45.609 45.100 -0.005 0.000 0.652 235 G HN 0.586 nan 8.290 nan 0.000 0.531 236 E N -0.002 120.197 120.200 -0.001 0.000 2.299 236 E HA 0.517 4.845 4.350 -0.037 0.000 0.260 236 E C -2.622 173.985 176.600 0.012 0.000 0.944 236 E CA -2.306 54.095 56.400 0.001 0.000 0.815 236 E CB 1.290 30.987 29.700 -0.004 0.000 1.252 236 E HN 0.063 nan 8.360 nan 0.000 0.418 237 P HA -0.035 nan 4.420 nan 0.000 0.267 237 P C -0.887 176.437 177.300 0.040 0.000 1.205 237 P CA 0.210 63.325 63.100 0.025 0.000 0.765 237 P CB 0.342 32.057 31.700 0.025 0.000 0.828 238 E N 3.562 123.787 120.200 0.043 0.000 2.351 238 E HA 0.014 4.342 4.350 -0.037 0.000 0.266 238 E C -0.327 176.323 176.600 0.084 0.000 1.031 238 E CA -0.253 56.181 56.400 0.056 0.000 0.911 238 E CB 0.290 30.015 29.700 0.043 0.000 0.986 238 E HN 0.430 nan 8.360 nan 0.000 0.446 239 E N 5.730 126.003 120.200 0.123 0.000 2.235 239 E HA 0.233 4.561 4.350 -0.037 0.000 0.252 239 E C -0.494 176.224 176.600 0.196 0.000 0.886 239 E CA -0.701 55.814 56.400 0.192 0.000 0.767 239 E CB 0.825 30.676 29.700 0.251 0.000 1.205 239 E HN 0.449 nan 8.360 nan 0.000 0.421 240 L N 3.225 124.524 121.223 0.125 0.000 2.525 240 L HA 0.068 4.385 4.340 -0.037 0.000 0.278 240 L C 0.782 177.553 176.870 -0.164 0.000 1.218 240 L CA 0.263 55.121 54.840 0.031 0.000 0.878 240 L CB 0.300 42.404 42.059 0.074 0.000 1.127 240 L HN 0.639 nan 8.230 nan 0.000 0.492 241 M N 6.226 125.570 119.600 -0.426 0.000 2.383 241 M HA 0.348 4.806 4.480 -0.037 0.000 0.337 241 M C -0.799 175.314 176.300 -0.312 0.000 1.422 241 M CA -0.316 54.339 55.300 -1.074 0.000 1.333 241 M CB -0.064 32.111 32.600 -0.708 0.000 1.488 241 M HN 0.462 nan 8.290 nan 0.000 0.454 242 V N 1.143 120.916 119.914 -0.234 0.000 3.049 242 V HA 0.544 4.642 4.120 -0.037 0.000 0.309 242 V C -0.456 175.645 176.094 0.011 0.000 1.148 242 V CA -0.973 61.331 62.300 0.007 0.000 0.990 242 V CB 1.950 33.896 31.823 0.205 0.000 1.039 242 V HN 0.768 nan 8.190 nan 0.000 0.430 243 D N 2.239 122.676 120.400 0.061 0.000 2.699 243 D HA -0.152 4.466 4.640 -0.037 0.000 0.239 243 D C 0.234 176.331 176.300 -0.338 0.000 1.136 243 D CA 1.364 55.437 54.000 0.121 0.000 0.668 243 D CB -0.851 40.019 40.800 0.117 0.000 1.060 243 D HN 1.069 nan 8.370 nan 0.000 0.429 244 N N 0.409 118.844 118.700 -0.442 0.000 3.052 244 N HA 0.071 4.789 4.740 -0.037 0.000 0.302 244 N C -0.045 175.096 175.510 -0.616 0.000 1.332 244 N CA -0.539 51.842 53.050 -1.116 0.000 1.129 244 N CB -0.427 37.631 38.487 -0.715 0.000 1.436 244 N HN 0.440 nan 8.380 nan 0.000 0.536 245 W N -0.536 120.572 121.300 -0.320 0.000 2.781 245 W HA 0.552 5.189 4.660 -0.038 0.000 0.345 245 W C -0.540 176.067 176.519 0.147 0.000 1.085 245 W CA -1.084 56.257 57.345 -0.007 0.000 1.198 245 W CB 0.791 30.262 29.460 0.019 0.000 1.423 245 W HN -0.118 nan 8.180 nan 0.000 0.532 246 R N 3.763 124.466 120.500 0.338 0.000 2.407 246 R HA 0.427 4.745 4.340 -0.037 0.000 0.303 246 R C -2.170 174.269 176.300 0.233 0.000 0.981 246 R CA -1.576 54.616 56.100 0.154 0.000 0.905 246 R CB 1.625 32.020 30.300 0.159 0.000 1.099 246 R HN 0.170 nan 8.270 nan 0.000 0.459 247 P HA 0.051 nan 4.420 nan 0.000 0.272 247 P C -0.876 176.461 177.300 0.061 0.000 1.230 247 P CA -0.251 62.968 63.100 0.199 0.000 0.788 247 P CB 0.696 32.450 31.700 0.090 0.000 0.949 248 A N 2.491 125.333 122.820 0.037 0.000 2.531 248 A HA 0.104 4.402 4.320 -0.037 0.000 0.236 248 A C 0.495 178.051 177.584 -0.047 0.000 1.062 248 A CA 0.237 52.247 52.037 -0.044 0.000 0.760 248 A CB -0.377 18.591 19.000 -0.054 0.000 0.995 248 A HN 0.457 nan 8.150 nan 0.000 0.501 249 Q N 1.350 121.111 119.800 -0.064 0.000 2.241 249 Q HA 0.517 4.835 4.340 -0.037 0.000 0.262 249 Q C -2.464 173.506 176.000 -0.050 0.000 1.014 249 Q CA -2.022 53.754 55.803 -0.045 0.000 0.885 249 Q CB 0.871 29.596 28.738 -0.021 0.000 1.311 249 Q HN 0.629 nan 8.270 nan 0.000 0.461 250 P HA 0.029 nan 4.420 nan 0.000 0.271 250 P C 0.488 177.769 177.300 -0.032 0.000 1.216 250 P CA -0.239 62.838 63.100 -0.037 0.000 0.771 250 P CB 0.889 32.573 31.700 -0.027 0.000 0.864 251 L N 3.207 124.400 121.223 -0.049 0.000 2.141 251 L HA -0.103 4.215 4.340 -0.037 0.000 0.209 251 L C 1.408 178.276 176.870 -0.003 0.000 1.094 251 L CA 1.549 56.361 54.840 -0.047 0.000 0.763 251 L CB -0.912 41.101 42.059 -0.076 0.000 0.908 251 L HN 0.547 nan 8.230 nan 0.000 0.437 252 K N -1.239 119.158 120.400 -0.004 0.000 1.882 252 K HA -0.339 3.959 4.320 -0.037 0.000 0.199 252 K C 0.444 177.054 176.600 0.017 0.000 1.562 252 K CA 1.697 57.989 56.287 0.009 0.000 0.515 252 K CB -1.291 31.222 32.500 0.021 0.000 0.682 252 K HN 0.261 nan 8.250 nan 0.000 0.843 253 N N 2.239 120.956 118.700 0.028 0.000 2.441 253 N HA 0.059 4.777 4.740 -0.037 0.000 0.225 253 N C -0.530 175.008 175.510 0.047 0.000 1.208 253 N CA 0.479 53.548 53.050 0.033 0.000 0.847 253 N CB 0.027 38.534 38.487 0.032 0.000 1.121 253 N HN 0.156 nan 8.380 nan 0.000 0.479 254 R N 0.448 120.979 120.500 0.052 0.000 2.732 254 R HA 0.338 4.656 4.340 -0.037 0.000 0.278 254 R C -0.181 176.156 176.300 0.062 0.000 0.976 254 R CA -0.809 55.340 56.100 0.080 0.000 0.963 254 R CB 1.362 31.741 30.300 0.131 0.000 1.150 254 R HN 0.277 nan 8.270 nan 0.000 0.478 255 Q N 2.399 122.251 119.800 0.086 0.000 2.333 255 Q HA 0.468 4.785 4.340 -0.037 0.000 0.267 255 Q C -0.838 175.229 176.000 0.112 0.000 1.012 255 Q CA -0.654 55.191 55.803 0.071 0.000 0.824 255 Q CB 1.672 30.445 28.738 0.060 0.000 1.290 255 Q HN 0.496 nan 8.270 nan 0.000 0.449 256 I N 2.588 123.207 120.570 0.082 0.000 2.331 256 I HA 0.316 4.463 4.170 -0.037 0.000 0.292 256 I C -0.211 175.994 176.117 0.145 0.000 0.998 256 I CA -0.658 60.721 61.300 0.133 0.000 1.267 256 I CB 1.159 39.169 38.000 0.017 0.000 1.386 256 I HN 0.544 nan 8.210 nan 0.000 0.476 257 K N 4.781 125.299 120.400 0.197 0.000 2.156 257 K HA 0.784 5.082 4.320 -0.037 0.000 0.254 257 K C -0.699 175.998 176.600 0.162 0.000 0.950 257 K CA -0.618 55.747 56.287 0.130 0.000 0.849 257 K CB 2.283 34.831 32.500 0.081 0.000 1.100 257 K HN 0.685 nan 8.250 nan 0.000 0.434 258 A N 0.609 123.431 122.820 0.004 0.000 2.340 258 A HA 0.329 4.627 4.320 -0.037 0.000 0.331 258 A C 0.496 177.859 177.584 -0.370 0.000 1.140 258 A CA -0.636 51.239 52.037 -0.271 0.000 0.801 258 A CB 1.050 19.709 19.000 -0.568 0.000 1.234 258 A HN 0.763 nan 8.150 nan 0.000 0.469 259 S N 0.306 115.677 115.700 -0.548 0.000 2.575 259 S HA 0.391 4.839 4.470 -0.037 0.000 0.215 259 S C 0.020 174.635 174.600 0.025 0.000 0.966 259 S CA 0.033 57.983 58.200 -0.417 0.000 0.911 259 S CB -0.859 61.735 63.200 -1.010 0.000 0.780 259 S HN 1.114 nan 8.310 nan 0.000 0.514 260 F N -0.919 119.049 119.950 0.030 0.000 2.629 260 F HA 0.804 5.309 4.527 -0.038 0.000 0.316 260 F C -0.556 175.111 175.800 -0.221 0.000 1.081 260 F CA -1.529 56.429 58.000 -0.070 0.000 0.954 260 F CB 1.139 40.015 39.000 -0.206 0.000 1.337 260 F HN -0.156 nan 8.300 nan 0.000 0.474 261 K N 0.000 120.158 120.400 -0.403 0.000 2.780 261 K HA 0.000 4.298 4.320 -0.037 0.000 0.191 261 K CA 0.000 55.989 56.287 -0.497 0.000 0.838 261 K CB 0.000 32.054 32.500 -0.743 0.000 1.064 261 K HN 0.000 nan 8.250 nan 0.000 0.543