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 1g4o_1_A DATA FIRST_RESID 3 DATA SEQUENCE HHWGYGKHNG PEHWHKDFPI AKGERQSPVD IDTHTAKYDP SLKPLSVSYD DATA SEQUENCE QATSLRILNN GHAFNVEFDD SQDKAVLKGG PLDGTYRLIQ FHFHWGSLDG DATA SEQUENCE QGSEHTVDKK KYAAELHLVH WNTXKYGDVG 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 0.000 175.390 175.328 0.103 0.000 0.993 3 H CA 0.000 56.073 56.048 0.041 0.000 1.023 3 H CB 0.000 29.782 29.762 0.033 0.000 1.292 4 H N 2.763 121.914 119.070 0.135 0.000 2.745 4 H HA 0.011 4.531 4.556 -0.060 0.000 0.373 4 H C 0.239 175.589 175.328 0.037 0.000 1.226 4 H CA 0.133 56.215 56.048 0.057 0.000 1.435 4 H CB 0.304 30.023 29.762 -0.071 0.000 1.461 4 H HN 0.335 nan 8.280 nan 0.000 0.616 5 W N 2.128 123.284 121.300 -0.240 0.000 2.123 5 W HA 0.466 5.118 4.660 -0.013 0.000 0.351 5 W C -0.276 176.179 176.519 -0.106 0.000 1.292 5 W CA -0.111 57.116 57.345 -0.198 0.000 1.263 5 W CB -0.355 28.772 29.460 -0.556 0.000 1.165 5 W HN 0.675 nan 8.180 nan 0.000 0.590 6 G N 0.716 109.643 108.800 0.212 0.000 2.664 6 G HA2 0.410 4.337 3.960 -0.056 0.000 0.303 6 G HA3 0.410 4.337 3.960 -0.056 0.000 0.303 6 G C -1.890 172.998 174.900 -0.020 0.000 1.243 6 G CA -0.785 44.286 45.100 -0.048 0.000 0.826 6 G HN 0.465 nan 8.290 nan 0.000 0.498 7 Y N 0.628 120.940 120.300 0.020 0.000 2.660 7 Y HA 0.455 4.964 4.550 -0.069 0.000 0.254 7 Y C 1.525 177.369 175.900 -0.093 0.000 1.176 7 Y CA -0.160 57.939 58.100 -0.001 0.000 1.195 7 Y CB 1.028 39.480 38.460 -0.013 0.000 1.190 7 Y HN 0.643 nan 8.280 nan 0.000 0.535 8 G N -0.024 108.777 108.800 0.001 0.000 2.528 8 G HA2 0.098 4.025 3.960 -0.056 0.000 0.289 8 G HA3 0.098 4.025 3.960 -0.056 0.000 0.289 8 G C 0.912 175.772 174.900 -0.066 0.000 1.192 8 G CA -0.380 44.705 45.100 -0.025 0.000 0.921 8 G HN -0.028 nan 8.290 nan 0.000 0.512 9 K N -0.599 119.720 120.400 -0.134 0.000 2.211 9 K HA -0.127 4.160 4.320 -0.056 0.000 0.204 9 K C 1.722 178.114 176.600 -0.345 0.000 1.047 9 K CA 1.387 57.521 56.287 -0.254 0.000 0.935 9 K CB -0.133 32.137 32.500 -0.384 0.000 0.728 9 K HN 0.691 nan 8.250 nan 0.000 0.452 10 H N -1.054 117.963 119.070 -0.088 0.000 2.575 10 H HA 0.063 4.584 4.556 -0.058 0.000 0.267 10 H C 0.466 175.433 175.328 -0.601 0.000 0.966 10 H CA 0.591 56.465 56.048 -0.291 0.000 1.165 10 H CB 0.351 30.019 29.762 -0.157 0.000 1.433 10 H HN 0.275 nan 8.280 nan 0.000 0.544 11 N N -0.585 117.976 118.700 -0.232 0.000 2.286 11 N HA 0.093 4.800 4.740 -0.056 0.000 0.245 11 N C 0.514 176.120 175.510 0.160 0.000 1.363 11 N CA 0.145 53.145 53.050 -0.084 0.000 0.822 11 N CB -0.165 38.340 38.487 0.030 0.000 1.345 11 N HN 0.149 nan 8.380 nan 0.000 0.494 12 G N 1.343 110.177 108.800 0.056 0.000 2.553 12 G HA2 0.305 4.232 3.960 -0.056 0.000 0.278 12 G HA3 0.305 4.232 3.960 -0.056 0.000 0.278 12 G C -1.467 173.047 174.900 -0.642 0.000 1.349 12 G CA -1.105 43.932 45.100 -0.105 0.000 1.037 12 G HN -0.077 nan 8.290 nan 0.000 0.508 13 P HA -0.170 nan 4.420 nan 0.000 0.216 13 P C 1.777 178.590 177.300 -0.812 0.000 1.154 13 P CA 1.744 63.761 63.100 -1.805 0.000 0.865 13 P CB 0.131 31.152 31.700 -1.131 0.000 0.789 14 E N -1.379 118.569 120.200 -0.420 0.000 2.472 14 E HA -0.211 4.106 4.350 -0.056 0.000 0.200 14 E C 1.200 177.724 176.600 -0.127 0.000 1.046 14 E CA 1.382 57.648 56.400 -0.222 0.000 0.871 14 E CB -1.149 28.416 29.700 -0.225 0.000 0.806 14 E HN 0.496 nan 8.360 nan 0.000 0.533 15 H N -1.661 117.364 119.070 -0.075 0.000 2.750 15 H HA 0.064 4.588 4.556 -0.053 0.000 0.263 15 H C 0.948 176.347 175.328 0.118 0.000 0.964 15 H CA 0.043 56.101 56.048 0.017 0.000 1.205 15 H CB 0.033 29.828 29.762 0.054 0.000 1.454 15 H HN 0.164 nan 8.280 nan 0.000 0.503 16 W N 2.078 123.442 121.300 0.107 0.000 2.341 16 W HA -0.178 4.449 4.660 -0.055 0.000 0.283 16 W C 2.382 178.970 176.519 0.115 0.000 1.215 16 W CA 1.517 58.921 57.345 0.099 0.000 1.211 16 W CB -1.248 28.212 29.460 -0.001 0.000 1.131 16 W HN 0.587 nan 8.180 nan 0.000 0.552 17 H N -0.923 118.309 119.070 0.269 0.000 2.456 17 H HA -0.004 4.519 4.556 -0.055 0.000 0.296 17 H C 1.841 177.221 175.328 0.087 0.000 1.079 17 H CA 1.789 57.928 56.048 0.152 0.000 1.322 17 H CB -0.656 29.151 29.762 0.075 0.000 1.388 17 H HN 0.024 nan 8.280 nan 0.000 0.538 18 K N 0.086 120.211 120.400 -0.457 0.000 2.097 18 K HA -0.117 4.170 4.320 -0.056 0.000 0.206 18 K C 1.167 177.656 176.600 -0.186 0.000 1.049 18 K CA 1.593 57.697 56.287 -0.305 0.000 0.933 18 K CB 0.125 32.454 32.500 -0.285 0.000 0.717 18 K HN 0.466 nan 8.250 nan 0.000 0.442 19 D N -0.904 119.356 120.400 -0.233 0.000 2.380 19 D HA 0.041 4.647 4.640 -0.056 0.000 0.212 19 D C -0.289 175.529 176.300 -0.803 0.000 1.021 19 D CA 0.585 54.269 54.000 -0.527 0.000 0.884 19 D CB 0.496 40.873 40.800 -0.706 0.000 1.001 19 D HN 0.015 nan 8.370 nan 0.000 0.506 20 F N 0.538 120.467 119.950 -0.036 0.000 2.451 20 F HA 0.318 4.811 4.527 -0.057 0.000 0.367 20 F C -1.798 174.018 175.800 0.026 0.000 1.100 20 F CA -2.110 55.866 58.000 -0.039 0.000 1.171 20 F CB 1.746 40.674 39.000 -0.119 0.000 1.405 20 F HN -0.239 nan 8.300 nan 0.000 0.482 21 P HA -0.219 nan 4.420 nan 0.000 0.217 21 P C 2.033 179.403 177.300 0.117 0.000 1.148 21 P CA 1.362 64.526 63.100 0.106 0.000 0.834 21 P CB 0.341 32.072 31.700 0.052 0.000 0.783 22 I N -1.153 119.491 120.570 0.123 0.000 2.700 22 I HA -0.232 3.905 4.170 -0.056 0.000 0.261 22 I C 1.857 178.036 176.117 0.103 0.000 1.219 22 I CA 0.634 61.993 61.300 0.098 0.000 1.463 22 I CB -0.220 37.831 38.000 0.085 0.000 1.092 22 I HN -0.090 nan 8.210 nan 0.000 0.452 23 A N 0.213 123.120 122.820 0.144 0.000 2.024 23 A HA -0.219 4.068 4.320 -0.056 0.000 0.220 23 A C 1.962 179.600 177.584 0.091 0.000 1.164 23 A CA 1.442 53.566 52.037 0.145 0.000 0.643 23 A CB -0.323 18.815 19.000 0.230 0.000 0.806 23 A HN 0.424 nan 8.150 nan 0.000 0.451 24 K N -0.056 120.387 120.400 0.071 0.000 2.570 24 K HA 0.250 4.536 4.320 -0.056 0.000 0.210 24 K C 0.848 177.466 176.600 0.030 0.000 1.048 24 K CA 0.038 56.340 56.287 0.027 0.000 1.167 24 K CB 0.465 32.962 32.500 -0.006 0.000 0.892 24 K HN 0.414 nan 8.250 nan 0.000 0.480 25 G N 0.509 109.337 108.800 0.047 0.000 2.553 25 G HA2 -0.016 3.911 3.960 -0.056 0.000 0.278 25 G HA3 -0.016 3.911 3.960 -0.056 0.000 0.278 25 G C 0.568 175.494 174.900 0.044 0.000 1.349 25 G CA -0.330 44.798 45.100 0.046 0.000 1.037 25 G HN 0.067 nan 8.290 nan 0.000 0.508 26 E N -0.264 119.965 120.200 0.048 0.000 2.158 26 E HA -0.050 4.266 4.350 -0.056 0.000 0.191 26 E C 1.498 178.141 176.600 0.071 0.000 0.982 26 E CA 0.610 57.040 56.400 0.050 0.000 0.823 26 E CB 0.112 29.840 29.700 0.047 0.000 0.766 26 E HN 0.606 nan 8.360 nan 0.000 0.468 27 R N 0.949 121.503 120.500 0.091 0.000 3.026 27 R HA 0.300 4.607 4.340 -0.056 0.000 0.317 27 R C -0.063 176.332 176.300 0.158 0.000 1.278 27 R CA -0.383 55.798 56.100 0.135 0.000 1.407 27 R CB 0.458 30.845 30.300 0.144 0.000 1.368 27 R HN -0.209 nan 8.270 nan 0.000 0.612 28 Q N 0.938 120.815 119.800 0.128 0.000 2.259 28 Q HA 0.377 4.684 4.340 -0.056 0.000 0.246 28 Q C -0.402 175.679 176.000 0.135 0.000 0.920 28 Q CA -0.139 55.737 55.803 0.122 0.000 0.895 28 Q CB 2.139 30.924 28.738 0.078 0.000 1.220 28 Q HN 0.364 nan 8.270 nan 0.000 0.439 29 S N 2.137 117.913 115.700 0.127 0.000 2.638 29 S HA 0.671 5.107 4.470 -0.056 0.000 0.302 29 S C -2.350 172.207 174.600 -0.071 0.000 1.096 29 S CA -1.148 57.066 58.200 0.023 0.000 0.953 29 S CB 2.014 65.230 63.200 0.027 0.000 1.107 29 S HN 0.459 nan 8.310 nan 0.000 0.503 30 P HA 0.493 nan 4.420 nan 0.000 0.279 30 P C -0.937 176.145 177.300 -0.364 0.000 1.276 30 P CA -0.442 62.272 63.100 -0.643 0.000 0.801 30 P CB 0.708 31.852 31.700 -0.926 0.000 1.127 31 V N -3.757 115.934 119.914 -0.372 0.000 3.141 31 V HA 0.600 4.687 4.120 -0.056 0.000 0.312 31 V C -0.780 175.211 176.094 -0.171 0.000 1.157 31 V CA -1.060 61.085 62.300 -0.258 0.000 1.041 31 V CB 1.509 33.079 31.823 -0.423 0.000 1.071 31 V HN 0.449 nan 8.190 nan 0.000 0.441 32 D N 0.605 120.910 120.400 -0.158 0.000 2.225 32 D HA 0.445 5.052 4.640 -0.056 0.000 0.248 32 D C -0.381 175.806 176.300 -0.187 0.000 1.096 32 D CA -0.341 53.583 54.000 -0.128 0.000 0.863 32 D CB 1.110 41.844 40.800 -0.109 0.000 1.156 32 D HN 0.656 nan 8.370 nan 0.000 0.450 33 I N 3.321 123.758 120.570 -0.223 0.000 2.281 33 I HA 0.130 4.267 4.170 -0.056 0.000 0.293 33 I C -0.101 175.815 176.117 -0.336 0.000 1.085 33 I CA -0.472 60.597 61.300 -0.384 0.000 1.257 33 I CB 0.744 38.333 38.000 -0.685 0.000 1.430 33 I HN 0.423 nan 8.210 nan 0.000 0.489 34 D N 4.531 124.786 120.400 -0.242 0.000 2.393 34 D HA 0.052 4.659 4.640 -0.056 0.000 0.232 34 D C 1.593 177.796 176.300 -0.161 0.000 1.192 34 D CA -0.256 53.652 54.000 -0.154 0.000 0.882 34 D CB 1.016 41.768 40.800 -0.080 0.000 1.038 34 D HN 0.645 nan 8.370 nan 0.000 0.499 35 T N 1.170 115.607 114.554 -0.195 0.000 2.803 35 T HA -0.256 4.061 4.350 -0.056 0.000 0.269 35 T C 1.462 176.082 174.700 -0.133 0.000 1.052 35 T CA 1.020 63.035 62.100 -0.141 0.000 1.136 35 T CB -0.293 68.505 68.868 -0.117 0.000 0.864 35 T HN 0.505 nan 8.240 nan 0.000 0.467 36 H N 0.616 119.699 119.070 0.020 0.000 2.556 36 H HA 0.194 4.717 4.556 -0.055 0.000 0.268 36 H C 1.442 176.774 175.328 0.006 0.000 0.996 36 H CA 1.100 57.158 56.048 0.017 0.000 1.157 36 H CB -0.000 29.766 29.762 0.008 0.000 1.355 36 H HN 0.477 nan 8.280 nan 0.000 0.597 37 T N -0.687 113.911 114.554 0.073 0.000 2.959 37 T HA 0.259 4.575 4.350 -0.056 0.000 0.254 37 T C 1.063 175.778 174.700 0.025 0.000 1.003 37 T CA 0.097 62.221 62.100 0.040 0.000 0.950 37 T CB 0.440 69.317 68.868 0.014 0.000 1.090 37 T HN 0.315 nan 8.240 nan 0.000 0.503 38 A N 2.326 125.158 122.820 0.019 0.000 2.520 38 A HA 0.323 4.609 4.320 -0.056 0.000 0.245 38 A C 0.334 177.952 177.584 0.057 0.000 1.072 38 A CA 0.063 52.129 52.037 0.049 0.000 0.761 38 A CB -0.027 19.041 19.000 0.113 0.000 1.004 38 A HN 0.312 nan 8.150 nan 0.000 0.499 39 K N 3.010 123.443 120.400 0.055 0.000 2.285 39 K HA 0.174 4.461 4.320 -0.056 0.000 0.286 39 K C -0.825 175.797 176.600 0.037 0.000 1.072 39 K CA -0.401 55.913 56.287 0.045 0.000 0.913 39 K CB 0.229 32.746 32.500 0.027 0.000 1.067 39 K HN 0.660 nan 8.250 nan 0.000 0.479 40 Y N 4.196 124.447 120.300 -0.081 0.000 2.569 40 Y HA 0.002 4.519 4.550 -0.056 0.000 0.332 40 Y C -0.510 175.345 175.900 -0.075 0.000 1.120 40 Y CA -0.031 57.993 58.100 -0.128 0.000 1.416 40 Y CB 0.443 38.825 38.460 -0.129 0.000 1.210 40 Y HN 0.557 nan 8.280 nan 0.000 0.528 41 D N 9.376 129.390 120.400 -0.643 0.000 2.461 41 D HA 0.239 4.846 4.640 -0.056 0.000 0.240 41 D C -2.040 173.815 176.300 -0.743 0.000 1.094 41 D CA -2.172 51.510 54.000 -0.531 0.000 0.868 41 D CB 1.810 42.475 40.800 -0.225 0.000 1.062 41 D HN 0.390 nan 8.370 nan 0.000 0.530 42 P HA -0.089 nan 4.420 nan 0.000 0.226 42 P C 0.903 178.080 177.300 -0.206 0.000 1.153 42 P CA 0.451 63.262 63.100 -0.481 0.000 0.777 42 P CB 0.220 31.762 31.700 -0.263 0.000 0.794 43 S N -0.995 114.603 115.700 -0.170 0.000 2.607 43 S HA 0.068 4.505 4.470 -0.056 0.000 0.224 43 S C 0.893 175.461 174.600 -0.054 0.000 0.969 43 S CA -0.235 57.914 58.200 -0.084 0.000 0.927 43 S CB -1.091 62.072 63.200 -0.062 0.000 0.772 43 S HN 0.071 nan 8.310 nan 0.000 0.533 44 L N 2.243 123.425 121.223 -0.070 0.000 2.319 44 L HA 0.323 4.630 4.340 -0.056 0.000 0.280 44 L C 0.378 177.268 176.870 0.034 0.000 1.099 44 L CA -0.447 54.397 54.840 0.007 0.000 0.828 44 L CB 0.695 42.764 42.059 0.017 0.000 1.150 44 L HN 0.101 nan 8.230 nan 0.000 0.442 45 K N 3.929 124.364 120.400 0.057 0.000 2.120 45 K HA 0.343 4.630 4.320 -0.056 0.000 0.245 45 K C -2.290 174.368 176.600 0.098 0.000 1.024 45 K CA -1.459 54.858 56.287 0.050 0.000 0.906 45 K CB 0.103 32.617 32.500 0.024 0.000 1.051 45 K HN 0.287 nan 8.250 nan 0.000 0.491 46 P HA 0.087 nan 4.420 nan 0.000 0.274 46 P C -0.700 176.630 177.300 0.050 0.000 1.231 46 P CA -0.275 62.879 63.100 0.090 0.000 0.790 46 P CB 0.499 32.221 31.700 0.037 0.000 0.951 47 L N 1.112 122.361 121.223 0.044 0.000 2.397 47 L HA 0.248 4.555 4.340 -0.056 0.000 0.271 47 L C 0.756 177.561 176.870 -0.110 0.000 1.148 47 L CA 0.319 55.099 54.840 -0.101 0.000 0.825 47 L CB 0.612 42.561 42.059 -0.182 0.000 1.117 47 L HN 0.348 nan 8.230 nan 0.000 0.456 48 S N 2.309 117.920 115.700 -0.147 0.000 2.669 48 S HA 0.481 4.918 4.470 -0.056 0.000 0.315 48 S C -0.697 173.780 174.600 -0.206 0.000 1.106 48 S CA -0.599 57.516 58.200 -0.142 0.000 1.107 48 S CB 0.749 63.888 63.200 -0.103 0.000 0.990 48 S HN 0.269 nan 8.310 nan 0.000 0.471 49 V N 4.772 124.530 119.914 -0.261 0.000 2.347 49 V HA 0.478 4.564 4.120 -0.056 0.000 0.280 49 V C -0.150 175.721 176.094 -0.372 0.000 1.021 49 V CA -0.657 61.382 62.300 -0.434 0.000 0.847 49 V CB 1.396 32.863 31.823 -0.593 0.000 0.990 49 V HN 0.829 nan 8.190 nan 0.000 0.444 50 S N 5.182 120.719 115.700 -0.271 0.000 2.516 50 S HA 0.479 4.915 4.470 -0.056 0.000 0.268 50 S C -0.427 174.231 174.600 0.097 0.000 1.251 50 S CA -0.422 57.724 58.200 -0.090 0.000 1.153 50 S CB 0.193 63.372 63.200 -0.035 0.000 1.009 50 S HN 0.641 nan 8.310 nan 0.000 0.479 51 Y N 1.900 122.185 120.300 -0.026 0.000 2.681 51 Y HA 0.146 4.664 4.550 -0.053 0.000 0.267 51 Y C 1.624 177.522 175.900 -0.003 0.000 1.166 51 Y CA -1.664 56.423 58.100 -0.021 0.000 1.209 51 Y CB -0.282 38.159 38.460 -0.031 0.000 1.161 51 Y HN 0.598 nan 8.280 nan 0.000 0.534 52 D N -0.853 119.628 120.400 0.134 0.000 2.219 52 D HA -0.142 4.464 4.640 -0.056 0.000 0.205 52 D C 0.826 177.170 176.300 0.073 0.000 0.970 52 D CA 1.069 55.116 54.000 0.079 0.000 0.851 52 D CB 0.149 40.974 40.800 0.043 0.000 0.943 52 D HN 0.221 nan 8.370 nan 0.000 0.488 53 Q N 0.388 120.236 119.800 0.081 0.000 2.204 53 Q HA 0.378 4.685 4.340 -0.056 0.000 0.209 53 Q C 0.109 176.166 176.000 0.094 0.000 0.861 53 Q CA -0.278 55.568 55.803 0.072 0.000 0.971 53 Q CB 0.890 29.662 28.738 0.056 0.000 1.095 53 Q HN 0.331 nan 8.270 nan 0.000 0.486 54 A N 1.080 123.968 122.820 0.113 0.000 2.531 54 A HA 0.258 4.545 4.320 -0.056 0.000 0.236 54 A C 0.080 177.807 177.584 0.239 0.000 1.062 54 A CA 0.511 52.647 52.037 0.164 0.000 0.760 54 A CB 0.250 19.325 19.000 0.124 0.000 0.995 54 A HN 0.105 nan 8.150 nan 0.000 0.501 55 T N 2.502 117.251 114.554 0.324 0.000 2.991 55 T HA 0.429 4.746 4.350 -0.056 0.000 0.347 55 T C 0.176 174.978 174.700 0.171 0.000 1.122 55 T CA -0.079 62.151 62.100 0.216 0.000 1.062 55 T CB 0.433 69.386 68.868 0.142 0.000 1.043 55 T HN 0.934 nan 8.240 nan 0.000 0.491 56 S N 3.112 118.805 115.700 -0.013 0.000 2.580 56 S HA 0.541 4.978 4.470 -0.056 0.000 0.274 56 S C 0.764 175.267 174.600 -0.162 0.000 1.329 56 S CA -0.770 57.179 58.200 -0.418 0.000 1.036 56 S CB 0.897 63.921 63.200 -0.293 0.000 0.919 56 S HN 0.590 nan 8.310 nan 0.000 0.515 57 L N 0.514 121.636 121.223 -0.168 0.000 2.713 57 L HA 0.496 4.803 4.340 -0.056 0.000 0.223 57 L C 1.072 177.938 176.870 -0.007 0.000 1.040 57 L CA -0.064 54.745 54.840 -0.050 0.000 0.894 57 L CB 0.253 42.297 42.059 -0.026 0.000 1.361 57 L HN 0.715 nan 8.230 nan 0.000 0.490 58 R N 0.029 120.509 120.500 -0.033 0.000 2.710 58 R HA 0.562 4.869 4.340 -0.056 0.000 0.270 58 R C -2.052 174.189 176.300 -0.098 0.000 1.021 58 R CA -0.558 55.534 56.100 -0.013 0.000 0.889 58 R CB 2.855 33.140 30.300 -0.025 0.000 1.243 58 R HN -0.009 nan 8.270 nan 0.000 0.464 59 I N 5.026 125.515 120.570 -0.135 0.000 2.545 59 I HA 0.544 4.681 4.170 -0.056 0.000 0.292 59 I C -1.550 174.480 176.117 -0.146 0.000 1.040 59 I CA -0.975 60.166 61.300 -0.264 0.000 1.068 59 I CB 1.639 39.288 38.000 -0.585 0.000 1.251 59 I HN 0.676 nan 8.210 nan 0.000 0.424 60 L N 5.050 126.221 121.223 -0.087 0.000 2.465 60 L HA 0.649 4.955 4.340 -0.056 0.000 0.257 60 L C -1.789 175.093 176.870 0.021 0.000 0.988 60 L CA -0.835 53.982 54.840 -0.039 0.000 0.827 60 L CB 1.994 44.038 42.059 -0.025 0.000 1.397 60 L HN 0.529 nan 8.230 nan 0.000 0.410 61 N N 1.929 120.636 118.700 0.012 0.000 2.437 61 N HA 0.272 4.979 4.740 -0.056 0.000 0.259 61 N C -0.675 174.843 175.510 0.013 0.000 0.983 61 N CA -0.410 52.669 53.050 0.047 0.000 0.937 61 N CB 1.052 39.550 38.487 0.019 0.000 1.122 61 N HN 0.876 nan 8.380 nan 0.000 0.499 62 N N 2.929 121.641 118.700 0.019 0.000 2.234 62 N HA 0.201 4.907 4.740 -0.056 0.000 0.227 62 N C 0.503 175.902 175.510 -0.184 0.000 1.151 62 N CA 0.053 53.083 53.050 -0.032 0.000 0.865 62 N CB -0.137 38.372 38.487 0.037 0.000 1.066 62 N HN 0.675 nan 8.380 nan 0.000 0.515 63 G N 0.467 109.174 108.800 -0.153 0.000 2.787 63 G HA2 -0.206 3.721 3.960 -0.056 0.000 0.685 63 G HA3 -0.206 3.721 3.960 -0.056 0.000 0.685 63 G C -0.097 174.629 174.900 -0.290 0.000 1.437 63 G CA 0.330 45.265 45.100 -0.276 0.000 0.872 63 G HN 0.692 nan 8.290 nan 0.000 0.566 64 H N -1.643 117.629 119.070 0.336 0.000 4.836 64 H HA -0.062 4.502 4.556 0.013 0.000 0.067 64 H C 1.159 176.619 175.328 0.220 0.000 0.594 64 H CA 2.973 59.245 56.048 0.373 0.000 0.978 64 H CB -1.528 28.375 29.762 0.234 0.000 0.436 64 H HN 2.428 nan 8.280 nan 0.000 0.790 65 A N 0.329 123.274 122.820 0.209 0.000 2.457 65 A HA 0.551 4.837 4.320 -0.056 0.000 0.305 65 A C -1.729 175.963 177.584 0.181 0.000 1.110 65 A CA -0.369 51.725 52.037 0.096 0.000 0.616 65 A CB 0.391 19.331 19.000 -0.100 0.000 1.371 65 A HN 0.616 nan 8.150 nan 0.000 0.525 66 F N 0.485 120.527 119.950 0.154 0.000 2.467 66 F HA 0.756 5.237 4.527 -0.077 0.000 0.336 66 F C -0.482 175.334 175.800 0.026 0.000 1.123 66 F CA -0.719 57.300 58.000 0.032 0.000 0.964 66 F CB 1.184 40.146 39.000 -0.064 0.000 1.136 66 F HN 0.508 nan 8.300 nan 0.000 0.447 67 N N 2.330 121.094 118.700 0.107 0.000 2.417 67 N HA 0.620 5.326 4.740 -0.056 0.000 0.300 67 N C -1.631 173.800 175.510 -0.132 0.000 1.102 67 N CA -1.091 51.953 53.050 -0.008 0.000 0.886 67 N CB 2.722 41.217 38.487 0.013 0.000 1.203 67 N HN 0.424 nan 8.380 nan 0.000 0.496 68 V N 1.946 121.636 119.914 -0.373 0.000 2.357 68 V HA 0.219 4.306 4.120 -0.056 0.000 0.284 68 V C -0.319 175.574 176.094 -0.335 0.000 1.018 68 V CA -0.556 61.414 62.300 -0.551 0.000 0.841 68 V CB 1.165 32.305 31.823 -1.138 0.000 0.991 68 V HN 0.661 nan 8.190 nan 0.000 0.437 69 E N 4.184 124.243 120.200 -0.235 0.000 2.204 69 E HA 0.624 4.940 4.350 -0.056 0.000 0.276 69 E C -1.388 175.105 176.600 -0.178 0.000 0.974 69 E CA -0.389 55.974 56.400 -0.061 0.000 0.815 69 E CB 1.846 31.540 29.700 -0.011 0.000 1.119 69 E HN 0.478 nan 8.360 nan 0.000 0.393 70 F N 0.499 120.477 119.950 0.046 0.000 2.556 70 F HA 0.182 4.676 4.527 -0.055 0.000 0.327 70 F C 0.224 176.069 175.800 0.075 0.000 1.059 70 F CA -1.176 56.865 58.000 0.067 0.000 0.953 70 F CB 1.231 40.264 39.000 0.055 0.000 1.227 70 F HN 0.337 nan 8.300 nan 0.000 0.478 71 D N 1.096 121.647 120.400 0.252 0.000 2.344 71 D HA 0.113 4.719 4.640 -0.056 0.000 0.253 71 D C -0.274 176.144 176.300 0.197 0.000 1.255 71 D CA -0.222 53.886 54.000 0.181 0.000 0.894 71 D CB 0.303 41.181 40.800 0.130 0.000 1.067 71 D HN 0.480 nan 8.370 nan 0.000 0.492 72 D N 1.467 121.996 120.400 0.216 0.000 2.738 72 D HA -0.012 4.595 4.640 -0.056 0.000 0.246 72 D C 0.705 177.145 176.300 0.234 0.000 1.270 72 D CA -0.321 53.816 54.000 0.229 0.000 0.833 72 D CB -0.204 40.823 40.800 0.378 0.000 1.040 72 D HN 0.208 nan 8.370 nan 0.000 0.487 73 S N -1.181 114.619 115.700 0.166 0.000 2.496 73 S HA 0.038 4.475 4.470 -0.056 0.000 0.224 73 S C 0.760 175.424 174.600 0.108 0.000 0.996 73 S CA 0.084 58.371 58.200 0.145 0.000 0.927 73 S CB -0.002 63.262 63.200 0.106 0.000 0.774 73 S HN 0.313 nan 8.310 nan 0.000 0.524 74 Q N -0.026 119.822 119.800 0.079 0.000 2.553 74 Q HA 0.335 4.641 4.340 -0.056 0.000 0.293 74 Q C -1.823 174.181 176.000 0.007 0.000 1.038 74 Q CA -0.937 54.890 55.803 0.039 0.000 0.777 74 Q CB 1.116 29.877 28.738 0.039 0.000 1.487 74 Q HN 0.015 nan 8.270 nan 0.000 0.426 75 D N 1.680 122.069 120.400 -0.018 0.000 2.662 75 D HA 0.031 4.637 4.640 -0.056 0.000 0.228 75 D C 0.311 176.609 176.300 -0.003 0.000 1.093 75 D CA 0.600 54.577 54.000 -0.039 0.000 1.075 75 D CB 0.290 41.061 40.800 -0.049 0.000 1.122 75 D HN 0.280 nan 8.370 nan 0.000 0.475 76 K N 0.241 120.650 120.400 0.016 0.000 2.078 76 K HA 0.177 4.464 4.320 -0.056 0.000 0.203 76 K C 0.697 177.332 176.600 0.059 0.000 1.043 76 K CA 0.449 56.762 56.287 0.043 0.000 0.960 76 K CB 0.511 33.050 32.500 0.066 0.000 0.761 76 K HN 0.133 nan 8.250 nan 0.000 0.448 77 A N 1.915 124.766 122.820 0.051 0.000 2.340 77 A HA 0.477 4.764 4.320 -0.056 0.000 0.297 77 A C -0.440 177.239 177.584 0.158 0.000 1.195 77 A CA -0.714 51.397 52.037 0.125 0.000 0.769 77 A CB 0.707 19.664 19.000 -0.073 0.000 1.163 77 A HN 0.042 nan 8.150 nan 0.000 0.472 78 V N 0.343 120.365 119.914 0.181 0.000 3.046 78 V HA 0.918 5.004 4.120 -0.056 0.000 0.316 78 V C -0.854 175.280 176.094 0.067 0.000 1.104 78 V CA -1.078 61.291 62.300 0.115 0.000 1.006 78 V CB 1.733 33.562 31.823 0.009 0.000 1.058 78 V HN 0.912 nan 8.190 nan 0.000 0.440 79 L N 2.007 123.222 121.223 -0.013 0.000 2.409 79 L HA 0.831 5.138 4.340 -0.056 0.000 0.272 79 L C -0.445 176.338 176.870 -0.145 0.000 0.980 79 L CA -0.076 54.643 54.840 -0.201 0.000 0.826 79 L CB 1.400 43.139 42.059 -0.534 0.000 1.268 79 L HN 0.969 nan 8.230 nan 0.000 0.407 80 K N 2.580 122.887 120.400 -0.155 0.000 2.430 80 K HA 0.926 5.212 4.320 -0.056 0.000 0.268 80 K C -0.319 176.201 176.600 -0.134 0.000 1.043 80 K CA -0.573 55.654 56.287 -0.100 0.000 0.899 80 K CB 1.666 34.128 32.500 -0.064 0.000 1.472 80 K HN 0.916 nan 8.250 nan 0.000 0.451 81 G N -0.169 108.576 108.800 -0.092 0.000 2.642 81 G HA2 0.133 4.060 3.960 -0.056 0.000 0.231 81 G HA3 0.133 4.060 3.960 -0.056 0.000 0.231 81 G C 0.490 175.326 174.900 -0.107 0.000 1.338 81 G CA -0.056 44.996 45.100 -0.081 0.000 0.883 81 G HN 1.332 nan 8.290 nan 0.000 0.570 82 G N -0.672 108.092 108.800 -0.059 0.000 2.611 82 G HA2 -0.062 3.865 3.960 -0.056 0.000 0.301 82 G HA3 -0.062 3.865 3.960 -0.056 0.000 0.301 82 G C -0.323 174.576 174.900 -0.001 0.000 1.233 82 G CA 1.751 46.829 45.100 -0.036 0.000 0.993 82 G HN 1.613 nan 8.290 nan 0.000 0.553 83 P HA 0.273 nan 4.420 nan 0.000 0.261 83 P C 0.679 177.949 177.300 -0.050 0.000 1.268 83 P CA 0.098 63.191 63.100 -0.011 0.000 0.833 83 P CB 0.015 31.721 31.700 0.010 0.000 1.231 84 L N 0.568 121.730 121.223 -0.101 0.000 2.395 84 L HA 0.339 4.646 4.340 -0.056 0.000 0.269 84 L C 0.347 177.237 176.870 0.033 0.000 1.133 84 L CA -0.140 54.661 54.840 -0.065 0.000 0.812 84 L CB 0.200 42.150 42.059 -0.181 0.000 1.125 84 L HN -0.170 nan 8.230 nan 0.000 0.452 85 D N 1.756 122.225 120.400 0.115 0.000 2.446 85 D HA 0.589 5.195 4.640 -0.056 0.000 0.251 85 D C -0.053 176.288 176.300 0.070 0.000 1.137 85 D CA 0.377 54.419 54.000 0.069 0.000 0.890 85 D CB 0.972 41.801 40.800 0.049 0.000 1.071 85 D HN 0.778 nan 8.370 nan 0.000 0.528 86 G N 1.629 110.447 108.800 0.030 0.000 2.384 86 G HA2 0.019 3.946 3.960 -0.056 0.000 0.668 86 G HA3 0.019 3.946 3.960 -0.056 0.000 0.668 86 G C -0.641 174.248 174.900 -0.018 0.000 1.280 86 G CA -0.741 44.326 45.100 -0.055 0.000 0.992 86 G HN 0.382 nan 8.290 nan 0.000 0.512 87 T N 0.783 115.256 114.554 -0.136 0.000 2.799 87 T HA 0.618 4.935 4.350 -0.056 0.000 0.286 87 T C -1.033 173.533 174.700 -0.223 0.000 0.973 87 T CA 0.222 62.258 62.100 -0.106 0.000 1.035 87 T CB 0.939 69.723 68.868 -0.139 0.000 0.932 87 T HN 0.455 nan 8.240 nan 0.000 0.469 88 Y N 1.794 121.979 120.300 -0.191 0.000 2.350 88 Y HA 0.452 4.967 4.550 -0.057 0.000 0.338 88 Y C 0.764 176.555 175.900 -0.181 0.000 0.961 88 Y CA -1.034 56.944 58.100 -0.203 0.000 1.100 88 Y CB 1.257 39.624 38.460 -0.155 0.000 1.179 88 Y HN 0.376 nan 8.280 nan 0.000 0.454 89 R N 2.503 122.825 120.500 -0.296 0.000 2.349 89 R HA 0.385 4.691 4.340 -0.056 0.000 0.299 89 R C -0.957 175.255 176.300 -0.147 0.000 1.027 89 R CA -1.069 54.848 56.100 -0.305 0.000 0.958 89 R CB 1.087 30.992 30.300 -0.659 0.000 1.047 89 R HN 0.529 nan 8.270 nan 0.000 0.468 90 L N 4.187 125.343 121.223 -0.112 0.000 2.360 90 L HA 0.140 4.446 4.340 -0.056 0.000 0.276 90 L C 0.456 177.248 176.870 -0.130 0.000 1.121 90 L CA 0.779 55.401 54.840 -0.362 0.000 0.845 90 L CB 0.708 42.409 42.059 -0.597 0.000 1.143 90 L HN 0.803 nan 8.230 nan 0.000 0.452 91 I N 2.391 122.960 120.570 -0.001 0.000 4.124 91 I HA 0.214 4.351 4.170 -0.056 0.000 0.311 91 I C -0.473 175.799 176.117 0.259 0.000 1.259 91 I CA 0.042 61.474 61.300 0.221 0.000 1.315 91 I CB 0.265 38.482 38.000 0.362 0.000 1.223 91 I HN 0.892 nan 8.210 nan 0.000 0.441 92 Q N 0.463 120.373 119.800 0.184 0.000 2.776 92 Q HA 0.355 4.661 4.340 -0.056 0.000 0.289 92 Q C -1.338 174.803 176.000 0.234 0.000 0.912 92 Q CA -0.815 55.151 55.803 0.272 0.000 0.789 92 Q CB 1.062 29.913 28.738 0.188 0.000 1.498 92 Q HN 0.157 nan 8.270 nan 0.000 0.408 93 F N -0.971 119.089 119.950 0.184 0.000 2.588 93 F HA 0.943 5.442 4.527 -0.047 0.000 0.314 93 F C -0.829 174.955 175.800 -0.027 0.000 1.069 93 F CA -0.570 57.423 58.000 -0.012 0.000 0.931 93 F CB 2.005 40.972 39.000 -0.054 0.000 1.260 93 F HN 0.872 nan 8.300 nan 0.000 0.465 94 H N -0.315 118.792 119.070 0.062 0.000 2.960 94 H HA 0.625 5.151 4.556 -0.050 0.000 0.323 94 H C -2.274 172.859 175.328 -0.324 0.000 1.326 94 H CA -1.096 54.854 56.048 -0.163 0.000 1.124 94 H CB 1.751 31.423 29.762 -0.150 0.000 1.853 94 H HN 0.652 nan 8.280 nan 0.000 0.536 95 F N -0.237 119.614 119.950 -0.165 0.000 2.631 95 F HA 0.513 5.002 4.527 -0.062 0.000 0.328 95 F C 0.153 175.951 175.800 -0.004 0.000 1.067 95 F CA -0.638 57.361 58.000 -0.002 0.000 0.969 95 F CB 1.798 40.836 39.000 0.063 0.000 1.332 95 F HN 0.432 nan 8.300 nan 0.000 0.490 96 H N -0.036 119.314 119.070 0.466 0.000 2.759 96 H HA 0.335 4.862 4.556 -0.049 0.000 0.354 96 H C -1.557 174.050 175.328 0.466 0.000 1.074 96 H CA -0.916 55.279 56.048 0.244 0.000 1.226 96 H CB 2.123 32.015 29.762 0.217 0.000 1.648 96 H HN 0.814 nan 8.280 nan 0.000 0.529 97 W N 1.804 123.326 121.300 0.371 0.000 3.038 97 W HA 0.716 5.332 4.660 -0.074 0.000 0.347 97 W C -0.813 175.916 176.519 0.350 0.000 1.219 97 W CA -1.313 56.234 57.345 0.337 0.000 1.142 97 W CB 0.575 30.270 29.460 0.392 0.000 1.484 97 W HN 0.683 nan 8.180 nan 0.000 0.586 98 G N -0.342 108.765 108.800 0.512 0.000 2.667 98 G HA2 0.433 4.359 3.960 -0.056 0.000 0.310 98 G HA3 0.433 4.359 3.960 -0.056 0.000 0.310 98 G C 0.114 175.257 174.900 0.404 0.000 1.259 98 G CA -0.445 44.908 45.100 0.423 0.000 1.019 98 G HN 0.924 nan 8.290 nan 0.000 0.496 99 S N -1.449 114.441 115.700 0.317 0.000 2.528 99 S HA 0.313 4.750 4.470 -0.056 0.000 0.219 99 S C 0.612 175.325 174.600 0.188 0.000 0.985 99 S CA 0.039 58.387 58.200 0.246 0.000 0.914 99 S CB -0.275 63.048 63.200 0.204 0.000 0.776 99 S HN 0.303 nan 8.310 nan 0.000 0.526 100 L N 0.726 122.056 121.223 0.178 0.000 2.376 100 L HA 0.469 4.776 4.340 -0.056 0.000 0.258 100 L C -0.086 176.848 176.870 0.107 0.000 1.013 100 L CA -0.886 54.026 54.840 0.121 0.000 0.822 100 L CB 1.681 43.800 42.059 0.101 0.000 1.388 100 L HN -0.163 nan 8.230 nan 0.000 0.413 101 D N 1.288 121.732 120.400 0.072 0.000 2.309 101 D HA -0.085 4.522 4.640 -0.056 0.000 0.212 101 D C 1.551 177.872 176.300 0.034 0.000 0.968 101 D CA 1.221 55.255 54.000 0.058 0.000 0.882 101 D CB 0.140 40.962 40.800 0.036 0.000 0.918 101 D HN 0.806 nan 8.370 nan 0.000 0.503 102 G N 0.184 108.993 108.800 0.015 0.000 3.233 102 G HA2 0.065 3.992 3.960 -0.056 0.000 0.227 102 G HA3 0.065 3.992 3.960 -0.056 0.000 0.227 102 G C 0.358 175.217 174.900 -0.068 0.000 1.175 102 G CA -0.159 44.922 45.100 -0.031 0.000 0.781 102 G HN 0.325 nan 8.290 nan 0.000 0.542 103 Q N -3.209 116.556 119.800 -0.058 0.000 2.575 103 Q HA 0.592 4.899 4.340 -0.056 0.000 0.290 103 Q C 0.069 175.951 176.000 -0.198 0.000 0.963 103 Q CA -0.517 55.160 55.803 -0.209 0.000 0.783 103 Q CB 1.419 30.087 28.738 -0.117 0.000 1.467 103 Q HN 0.419 nan 8.270 nan 0.000 0.402 104 G N 0.602 109.051 108.800 -0.585 0.000 3.211 104 G HA2 -0.164 3.763 3.960 -0.056 0.000 0.202 104 G HA3 -0.164 3.763 3.960 -0.056 0.000 0.202 104 G C 0.041 174.815 174.900 -0.210 0.000 1.035 104 G CA 0.076 44.993 45.100 -0.305 0.000 0.846 104 G HN 1.168 nan 8.290 nan 0.000 0.464 105 S N 0.522 116.140 115.700 -0.137 0.000 2.603 105 S HA 0.615 5.051 4.470 -0.056 0.000 0.268 105 S C 0.839 175.429 174.600 -0.016 0.000 1.317 105 S CA 0.530 58.798 58.200 0.113 0.000 1.012 105 S CB 2.126 65.561 63.200 0.391 0.000 0.926 105 S HN 0.360 nan 8.310 nan 0.000 0.539 106 E N 0.865 121.142 120.200 0.127 0.000 2.045 106 E HA 0.022 4.338 4.350 -0.056 0.000 0.190 106 E C -0.096 176.484 176.600 -0.033 0.000 0.968 106 E CA 0.579 57.009 56.400 0.050 0.000 0.813 106 E CB -0.208 29.471 29.700 -0.034 0.000 0.780 106 E HN 0.774 nan 8.360 nan 0.000 0.455 107 H N 0.636 119.788 119.070 0.137 0.000 2.615 107 H HA 0.142 4.664 4.556 -0.056 0.000 0.363 107 H C -0.033 175.447 175.328 0.252 0.000 1.148 107 H CA 0.399 56.534 56.048 0.146 0.000 1.401 107 H CB 0.971 30.837 29.762 0.174 0.000 1.461 107 H HN 0.026 nan 8.280 nan 0.000 0.588 108 T N -0.820 113.846 114.554 0.186 0.000 2.907 108 T HA 0.592 4.909 4.350 -0.056 0.000 0.292 108 T C -0.802 173.869 174.700 -0.049 0.000 1.043 108 T CA -1.031 61.084 62.100 0.024 0.000 1.003 108 T CB 1.284 70.115 68.868 -0.060 0.000 1.084 108 T HN 0.266 nan 8.240 nan 0.000 0.483 109 V N 2.451 122.278 119.914 -0.144 0.000 2.378 109 V HA 0.349 4.435 4.120 -0.056 0.000 0.288 109 V C -0.394 175.608 176.094 -0.153 0.000 1.016 109 V CA -0.599 61.593 62.300 -0.180 0.000 0.840 109 V CB 0.738 32.486 31.823 -0.126 0.000 0.994 109 V HN 1.112 nan 8.190 nan 0.000 0.431 110 D N 4.741 125.051 120.400 -0.149 0.000 2.708 110 D HA -0.181 4.426 4.640 -0.056 0.000 0.236 110 D C 1.022 177.266 176.300 -0.094 0.000 1.146 110 D CA 0.973 54.911 54.000 -0.102 0.000 0.662 110 D CB -0.488 40.267 40.800 -0.075 0.000 1.059 110 D HN 0.857 nan 8.370 nan 0.000 0.428 111 K N -2.778 117.560 120.400 -0.103 0.000 3.553 111 K HA -0.256 4.031 4.320 -0.056 0.000 0.303 111 K C 0.543 177.066 176.600 -0.129 0.000 1.327 111 K CA 1.233 57.463 56.287 -0.096 0.000 0.983 111 K CB -1.358 31.099 32.500 -0.071 0.000 1.275 111 K HN 0.548 nan 8.250 nan 0.000 0.453 112 K N 2.459 122.755 120.400 -0.173 0.000 2.312 112 K HA 0.154 4.441 4.320 -0.056 0.000 0.287 112 K C -0.392 176.016 176.600 -0.320 0.000 1.062 112 K CA 0.002 56.130 56.287 -0.265 0.000 0.934 112 K CB 0.545 32.841 32.500 -0.339 0.000 1.027 112 K HN -0.014 nan 8.250 nan 0.000 0.478 113 K N 3.305 123.524 120.400 -0.301 0.000 2.172 113 K HA 0.187 4.474 4.320 -0.056 0.000 0.276 113 K C -0.883 175.531 176.600 -0.310 0.000 1.013 113 K CA -0.538 55.593 56.287 -0.259 0.000 0.913 113 K CB 0.838 33.179 32.500 -0.265 0.000 1.055 113 K HN 0.400 nan 8.250 nan 0.000 0.461 114 Y N -0.141 120.076 120.300 -0.139 0.000 2.545 114 Y HA 0.214 4.730 4.550 -0.056 0.000 0.324 114 Y C 1.336 177.238 175.900 0.003 0.000 1.220 114 Y CA -0.215 57.854 58.100 -0.051 0.000 1.290 114 Y CB 1.180 39.652 38.460 0.021 0.000 1.355 114 Y HN 0.722 nan 8.280 nan 0.000 0.516 115 A N 0.842 123.809 122.820 0.245 0.000 1.972 115 A HA 0.303 4.590 4.320 -0.056 0.000 0.219 115 A C 0.808 178.553 177.584 0.268 0.000 1.169 115 A CA 1.827 53.978 52.037 0.191 0.000 0.635 115 A CB -0.581 18.516 19.000 0.162 0.000 0.810 115 A HN 0.770 nan 8.150 nan 0.000 0.446 116 A N -2.013 121.012 122.820 0.342 0.000 2.536 116 A HA 0.671 4.958 4.320 -0.056 0.000 0.293 116 A C -1.028 176.813 177.584 0.428 0.000 1.119 116 A CA -0.153 52.148 52.037 0.441 0.000 0.654 116 A CB 0.720 20.060 19.000 0.567 0.000 1.291 116 A HN 0.236 nan 8.150 nan 0.000 0.439 117 E N -0.216 120.239 120.200 0.424 0.000 2.304 117 E HA 0.499 4.816 4.350 -0.056 0.000 0.277 117 E C -2.120 174.535 176.600 0.092 0.000 0.898 117 E CA -0.634 55.911 56.400 0.241 0.000 0.764 117 E CB 1.845 31.653 29.700 0.180 0.000 1.216 117 E HN 0.775 nan 8.360 nan 0.000 0.419 118 L N 4.514 125.713 121.223 -0.041 0.000 2.289 118 L HA 0.436 4.743 4.340 -0.056 0.000 0.285 118 L C -1.484 175.282 176.870 -0.174 0.000 1.049 118 L CA -0.084 54.547 54.840 -0.348 0.000 0.804 118 L CB 0.974 42.807 42.059 -0.375 0.000 1.195 118 L HN 0.610 nan 8.230 nan 0.000 0.428 119 H N 5.587 124.487 119.070 -0.284 0.000 2.587 119 H HA 0.460 4.982 4.556 -0.057 0.000 0.325 119 H C -1.030 174.153 175.328 -0.241 0.000 1.012 119 H CA -0.835 55.091 56.048 -0.203 0.000 1.213 119 H CB 1.358 30.994 29.762 -0.210 0.000 1.431 119 H HN 0.497 nan 8.280 nan 0.000 0.492 120 L N 4.679 125.920 121.223 0.030 0.000 2.264 120 L HA 0.241 4.548 4.340 -0.056 0.000 0.287 120 L C -0.405 176.451 176.870 -0.025 0.000 1.039 120 L CA -0.680 54.165 54.840 0.009 0.000 0.829 120 L CB 1.039 43.142 42.059 0.075 0.000 1.211 120 L HN 0.377 nan 8.230 nan 0.000 0.427 121 V N 2.911 122.775 119.914 -0.084 0.000 2.432 121 V HA 0.326 4.413 4.120 -0.056 0.000 0.275 121 V C -0.375 175.624 176.094 -0.158 0.000 1.043 121 V CA -0.565 61.718 62.300 -0.028 0.000 0.925 121 V CB 0.618 32.501 31.823 0.099 0.000 0.985 121 V HN 0.625 nan 8.190 nan 0.000 0.466 122 H N 3.331 122.439 119.070 0.064 0.000 2.821 122 H HA 0.675 5.199 4.556 -0.053 0.000 0.373 122 H C -0.721 174.781 175.328 0.290 0.000 1.165 122 H CA -0.752 55.369 56.048 0.121 0.000 1.154 122 H CB 1.622 31.421 29.762 0.061 0.000 1.765 122 H HN 0.787 nan 8.280 nan 0.000 0.549 123 W N 0.811 122.283 121.300 0.286 0.000 2.761 123 W HA 0.442 5.069 4.660 -0.056 0.000 0.340 123 W C -0.794 175.744 176.519 0.031 0.000 1.072 123 W CA -0.899 56.570 57.345 0.206 0.000 1.215 123 W CB 1.039 30.566 29.460 0.111 0.000 1.420 123 W HN 0.439 nan 8.180 nan 0.000 0.519 124 N N 3.081 121.791 118.700 0.017 0.000 2.416 124 N HA 0.010 4.717 4.740 -0.056 0.000 0.265 124 N C 0.661 176.015 175.510 -0.259 0.000 1.195 124 N CA 0.544 53.230 53.050 -0.607 0.000 0.943 124 N CB 0.837 39.024 38.487 -0.499 0.000 1.115 124 N HN 0.527 nan 8.380 nan 0.000 0.481 128 Y N 1.395 121.755 120.300 0.100 0.000 2.462 128 Y HA 0.378 4.895 4.550 -0.056 0.000 0.261 128 Y C 1.888 177.863 175.900 0.124 0.000 1.146 128 Y CA 0.454 58.617 58.100 0.106 0.000 1.283 128 Y CB 1.042 39.561 38.460 0.099 0.000 1.090 128 Y HN 0.434 nan 8.280 nan 0.000 0.526 129 G N 0.636 109.633 108.800 0.327 0.000 3.329 129 G HA2 -0.329 3.598 3.960 -0.056 0.000 0.220 129 G HA3 -0.329 3.598 3.960 -0.056 0.000 0.220 129 G C -0.076 174.943 174.900 0.199 0.000 1.358 129 G CA 0.468 45.715 45.100 0.245 0.000 0.856 129 G HN 0.496 nan 8.290 nan 0.000 0.551 130 D N -1.376 118.967 120.400 -0.094 0.000 2.579 130 D HA 0.606 5.213 4.640 -0.056 0.000 0.257 130 D C 0.992 176.755 176.300 -0.895 0.000 1.176 130 D CA -0.073 53.565 54.000 -0.602 0.000 0.914 130 D CB 1.194 41.816 40.800 -0.297 0.000 1.431 130 D HN 0.480 nan 8.370 nan 0.000 0.454 131 V N 0.731 119.910 119.914 -1.224 0.000 2.594 131 V HA -0.010 4.077 4.120 -0.056 0.000 0.253 131 V C 2.356 178.223 176.094 -0.379 0.000 1.069 131 V CA 2.079 63.850 62.300 -0.882 0.000 1.082 131 V CB -1.056 30.285 31.823 -0.803 0.000 0.680 131 V HN 0.823 nan 8.190 nan 0.000 0.469 132 G N 0.111 108.728 108.800 -0.305 0.000 2.422 132 G HA2 -0.190 3.737 3.960 -0.056 0.000 0.218 132 G HA3 -0.190 3.737 3.960 -0.056 0.000 0.218 132 G C 1.671 176.485 174.900 -0.142 0.000 1.146 132 G CA 0.515 45.510 45.100 -0.175 0.000 0.769 132 G HN 0.390 nan 8.290 nan 0.000 0.547 133 K N 0.936 121.251 120.400 -0.142 0.000 2.116 133 K HA 0.197 4.484 4.320 -0.056 0.000 0.203 133 K C 2.843 179.334 176.600 -0.181 0.000 1.052 133 K CA 0.979 57.198 56.287 -0.114 0.000 0.952 133 K CB -0.843 31.638 32.500 -0.032 0.000 0.729 133 K HN 0.232 nan 8.250 nan 0.000 0.446 134 A N 1.634 124.389 122.820 -0.108 0.000 1.940 134 A HA -0.140 4.146 4.320 -0.056 0.000 0.219 134 A C 2.117 179.631 177.584 -0.116 0.000 1.176 134 A CA 2.010 54.009 52.037 -0.063 0.000 0.631 134 A CB -0.857 18.265 19.000 0.204 0.000 0.814 134 A HN 0.166 nan 8.150 nan 0.000 0.446 135 V N -2.586 117.271 119.914 -0.095 0.000 3.590 135 V HA 0.014 4.101 4.120 -0.056 0.000 0.272 135 V C 1.357 177.395 176.094 -0.093 0.000 1.233 135 V CA 1.766 64.022 62.300 -0.073 0.000 1.182 135 V CB -0.818 30.970 31.823 -0.059 0.000 0.901 135 V HN 0.639 nan 8.190 nan 0.000 0.485 136 Q N -0.266 119.445 119.800 -0.148 0.000 2.217 136 Q HA 0.239 4.546 4.340 -0.056 0.000 0.217 136 Q C -0.023 175.871 176.000 -0.177 0.000 0.844 136 Q CA -0.120 55.600 55.803 -0.138 0.000 0.957 136 Q CB 0.411 29.067 28.738 -0.136 0.000 1.127 136 Q HN 0.695 nan 8.270 nan 0.000 0.503 137 Q N -0.133 119.528 119.800 -0.232 0.000 2.377 137 Q HA 0.265 4.572 4.340 -0.056 0.000 0.271 137 Q C -2.107 173.848 176.000 -0.075 0.000 1.077 137 Q CA -2.115 53.549 55.803 -0.231 0.000 0.820 137 Q CB 1.541 29.933 28.738 -0.576 0.000 1.347 137 Q HN -0.014 nan 8.270 nan 0.000 0.444 138 P HA -0.118 nan 4.420 nan 0.000 0.225 138 P C 0.012 177.357 177.300 0.075 0.000 1.148 138 P CA 1.214 64.335 63.100 0.035 0.000 0.779 138 P CB 0.427 32.153 31.700 0.042 0.000 0.780 139 D N -1.597 118.879 120.400 0.127 0.000 2.720 139 D HA 0.148 4.755 4.640 -0.056 0.000 0.285 139 D C 1.506 178.007 176.300 0.334 0.000 1.359 139 D CA -0.545 53.581 54.000 0.211 0.000 0.818 139 D CB -0.832 40.102 40.800 0.224 0.000 1.108 139 D HN -0.011 nan 8.370 nan 0.000 0.474 140 G N 0.346 109.284 108.800 0.229 0.000 2.394 140 G HA2 0.091 4.017 3.960 -0.056 0.000 0.215 140 G HA3 0.091 4.017 3.960 -0.056 0.000 0.215 140 G C 0.671 175.791 174.900 0.366 0.000 1.165 140 G CA 0.375 45.638 45.100 0.271 0.000 0.784 140 G HN 0.294 nan 8.290 nan 0.000 0.535 141 L N -0.298 121.086 121.223 0.269 0.000 2.319 141 L HA 0.754 5.060 4.340 -0.056 0.000 0.267 141 L C -0.515 176.389 176.870 0.058 0.000 1.011 141 L CA -1.137 53.847 54.840 0.241 0.000 0.818 141 L CB 2.404 44.506 42.059 0.073 0.000 1.316 141 L HN 0.061 nan 8.230 nan 0.000 0.432 142 A N 1.713 124.488 122.820 -0.074 0.000 2.385 142 A HA 0.717 5.004 4.320 -0.056 0.000 0.290 142 A C -1.136 176.257 177.584 -0.317 0.000 1.094 142 A CA -0.418 51.366 52.037 -0.422 0.000 0.729 142 A CB 1.452 19.911 19.000 -0.901 0.000 1.194 142 A HN 0.334 nan 8.150 nan 0.000 0.442 143 V N 3.193 122.774 119.914 -0.556 0.000 2.417 143 V HA 0.416 4.503 4.120 -0.056 0.000 0.291 143 V C -0.502 175.371 176.094 -0.370 0.000 1.024 143 V CA -0.554 61.424 62.300 -0.536 0.000 0.861 143 V CB 1.452 32.581 31.823 -1.158 0.000 0.985 143 V HN 0.802 nan 8.190 nan 0.000 0.436 144 L N 4.895 126.057 121.223 -0.102 0.000 2.257 144 L HA 0.778 5.085 4.340 -0.056 0.000 0.290 144 L C 0.588 177.507 176.870 0.082 0.000 1.044 144 L CA 0.448 55.270 54.840 -0.030 0.000 0.810 144 L CB 0.828 42.891 42.059 0.007 0.000 1.193 144 L HN 0.737 nan 8.230 nan 0.000 0.425 145 G N 6.263 115.148 108.800 0.142 0.000 2.379 145 G HA2 0.651 4.577 3.960 -0.056 0.000 0.327 145 G HA3 0.651 4.577 3.960 -0.056 0.000 0.327 145 G C -0.940 173.914 174.900 -0.077 0.000 1.145 145 G CA -0.424 44.788 45.100 0.187 0.000 0.905 145 G HN 0.569 nan 8.290 nan 0.000 0.466 146 I N 1.339 121.839 120.570 -0.116 0.000 2.533 146 I HA 0.336 4.473 4.170 -0.056 0.000 0.290 146 I C -0.866 175.147 176.117 -0.174 0.000 1.056 146 I CA -0.675 60.531 61.300 -0.156 0.000 1.057 146 I CB 2.213 40.188 38.000 -0.042 0.000 1.240 146 I HN 0.248 nan 8.210 nan 0.000 0.423 147 F N 5.699 125.616 119.950 -0.056 0.000 2.375 147 F HA 0.461 4.955 4.527 -0.056 0.000 0.333 147 F C -0.119 175.606 175.800 -0.125 0.000 1.104 147 F CA -0.455 57.427 58.000 -0.196 0.000 1.149 147 F CB 0.776 39.321 39.000 -0.757 0.000 1.190 147 F HN 0.135 nan 8.300 nan 0.000 0.533 148 L N 2.905 124.257 121.223 0.215 0.000 2.356 148 L HA 0.455 4.761 4.340 -0.056 0.000 0.277 148 L C -0.519 176.496 176.870 0.243 0.000 0.996 148 L CA -0.743 54.222 54.840 0.208 0.000 0.822 148 L CB 1.838 44.056 42.059 0.266 0.000 1.256 148 L HN 0.593 nan 8.230 nan 0.000 0.413 149 K N 1.909 122.434 120.400 0.208 0.000 2.259 149 K HA 0.788 5.074 4.320 -0.056 0.000 0.249 149 K C -1.122 175.552 176.600 0.123 0.000 0.942 149 K CA -0.907 55.520 56.287 0.234 0.000 0.816 149 K CB 1.998 34.671 32.500 0.287 0.000 1.155 149 K HN 0.153 nan 8.250 nan 0.000 0.428 150 V N 2.444 122.412 119.914 0.089 0.000 2.470 150 V HA 0.402 4.489 4.120 -0.056 0.000 0.276 150 V C 0.628 176.743 176.094 0.035 0.000 1.040 150 V CA 0.873 63.197 62.300 0.040 0.000 1.008 150 V CB 0.158 31.994 31.823 0.022 0.000 0.990 150 V HN 1.083 nan 8.190 nan 0.000 0.477 151 G N 3.862 112.676 108.800 0.023 0.000 3.349 151 G HA2 0.350 4.277 3.960 -0.056 0.000 0.155 151 G HA3 0.350 4.277 3.960 -0.056 0.000 0.155 151 G C -0.131 174.775 174.900 0.010 0.000 1.219 151 G CA 0.330 45.442 45.100 0.021 0.000 1.356 151 G HN 0.797 nan 8.290 nan 0.000 0.687 152 S N 0.285 115.994 115.700 0.014 0.000 2.652 152 S HA 0.718 5.155 4.470 -0.056 0.000 0.270 152 S C 0.488 175.092 174.600 0.007 0.000 1.243 152 S CA 0.391 58.596 58.200 0.008 0.000 0.999 152 S CB 1.423 64.630 63.200 0.012 0.000 0.973 152 S HN 1.717 nan 8.310 nan 0.000 0.544 153 A N 0.935 123.756 122.820 0.002 0.000 2.445 153 A HA 0.457 4.743 4.320 -0.056 0.000 0.242 153 A C 0.217 177.813 177.584 0.019 0.000 1.075 153 A CA -0.300 51.737 52.037 0.001 0.000 0.777 153 A CB -0.156 18.843 19.000 -0.002 0.000 1.013 153 A HN 0.779 nan 8.150 nan 0.000 0.493 154 K N 2.935 123.353 120.400 0.029 0.000 2.334 154 K HA 0.469 4.755 4.320 -0.056 0.000 0.265 154 K C -2.317 174.326 176.600 0.072 0.000 1.039 154 K CA -2.077 54.244 56.287 0.057 0.000 0.920 154 K CB 1.198 33.747 32.500 0.082 0.000 1.160 154 K HN 0.286 nan 8.250 nan 0.000 0.451 155 P HA -0.152 nan 4.420 nan 0.000 0.215 155 P C 0.932 178.301 177.300 0.115 0.000 1.157 155 P CA 1.424 64.567 63.100 0.072 0.000 0.874 155 P CB 0.198 31.928 31.700 0.050 0.000 0.790 156 G N -0.802 108.073 108.800 0.125 0.000 2.501 156 G HA2 -0.218 3.709 3.960 -0.056 0.000 0.220 156 G HA3 -0.218 3.709 3.960 -0.056 0.000 0.220 156 G C 1.328 176.450 174.900 0.371 0.000 1.114 156 G CA 0.331 45.540 45.100 0.182 0.000 0.757 156 G HN 0.238 nan 8.290 nan 0.000 0.559 157 L N -0.421 120.982 121.223 0.301 0.000 2.416 157 L HA 0.301 4.608 4.340 -0.056 0.000 0.216 157 L C 2.511 179.534 176.870 0.255 0.000 1.098 157 L CA 1.053 56.093 54.840 0.333 0.000 0.840 157 L CB -0.060 42.139 42.059 0.234 0.000 0.981 157 L HN 0.179 nan 8.230 nan 0.000 0.462 158 Q N 0.474 120.389 119.800 0.191 0.000 2.152 158 Q HA -0.285 4.022 4.340 -0.056 0.000 0.206 158 Q C 2.233 178.334 176.000 0.169 0.000 0.985 158 Q CA 2.019 57.902 55.803 0.133 0.000 0.863 158 Q CB -0.261 28.533 28.738 0.093 0.000 0.904 158 Q HN 0.507 nan 8.270 nan 0.000 0.422 159 K N -1.076 119.489 120.400 0.277 0.000 2.147 159 K HA -0.108 4.179 4.320 -0.056 0.000 0.205 159 K C 1.658 178.468 176.600 0.350 0.000 1.049 159 K CA 1.251 57.727 56.287 0.315 0.000 0.936 159 K CB 0.096 32.859 32.500 0.437 0.000 0.722 159 K HN 0.144 nan 8.250 nan 0.000 0.446 160 V N 0.294 120.367 119.914 0.265 0.000 2.323 160 V HA -0.192 3.894 4.120 -0.056 0.000 0.244 160 V C 2.250 178.289 176.094 -0.092 0.000 1.041 160 V CA 1.291 63.604 62.300 0.021 0.000 1.025 160 V CB -0.083 31.781 31.823 0.067 0.000 0.656 160 V HN 0.113 nan 8.190 nan 0.000 0.451 161 V N 0.440 120.351 119.914 -0.005 0.000 2.332 161 V HA -0.291 3.796 4.120 -0.056 0.000 0.248 161 V C 2.312 178.365 176.094 -0.068 0.000 1.055 161 V CA 2.272 64.540 62.300 -0.054 0.000 1.038 161 V CB -0.753 31.049 31.823 -0.035 0.000 0.651 161 V HN 0.563 nan 8.190 nan 0.000 0.450 162 D N -0.390 120.005 120.400 -0.009 0.000 2.144 162 D HA -0.133 4.474 4.640 -0.056 0.000 0.199 162 D C 1.998 178.285 176.300 -0.022 0.000 0.984 162 D CA 1.347 55.346 54.000 -0.002 0.000 0.834 162 D CB -0.230 40.595 40.800 0.042 0.000 0.955 162 D HN 0.370 nan 8.370 nan 0.000 0.465 163 V N 0.916 120.816 119.914 -0.024 0.000 3.461 163 V HA -0.038 4.049 4.120 -0.056 0.000 0.267 163 V C 2.138 178.131 176.094 -0.169 0.000 1.186 163 V CA 0.352 62.619 62.300 -0.055 0.000 1.154 163 V CB -0.300 31.534 31.823 0.018 0.000 0.802 163 V HN 0.156 nan 8.190 nan 0.000 0.474 164 L N -0.464 120.616 121.223 -0.238 0.000 2.127 164 L HA -0.181 4.125 4.340 -0.056 0.000 0.211 164 L C 2.305 179.062 176.870 -0.188 0.000 1.089 164 L CA 1.756 56.416 54.840 -0.301 0.000 0.757 164 L CB -0.722 41.130 42.059 -0.346 0.000 0.899 164 L HN 0.337 nan 8.230 nan 0.000 0.434 165 D N -0.134 120.192 120.400 -0.124 0.000 2.144 165 D HA -0.142 4.465 4.640 -0.056 0.000 0.199 165 D C 2.303 178.559 176.300 -0.074 0.000 0.984 165 D CA 1.734 55.684 54.000 -0.084 0.000 0.834 165 D CB 0.062 40.827 40.800 -0.058 0.000 0.955 165 D HN 0.380 nan 8.370 nan 0.000 0.465 166 S N 0.165 115.818 115.700 -0.077 0.000 2.561 166 S HA -0.058 4.378 4.470 -0.056 0.000 0.225 166 S C 1.560 176.117 174.600 -0.072 0.000 0.977 166 S CA 0.043 58.206 58.200 -0.061 0.000 0.926 166 S CB -0.454 62.718 63.200 -0.047 0.000 0.769 166 S HN 0.457 nan 8.310 nan 0.000 0.533 167 I N -2.620 117.890 120.570 -0.101 0.000 3.326 167 I HA 0.496 4.633 4.170 -0.056 0.000 0.336 167 I C 1.060 177.126 176.117 -0.086 0.000 1.543 167 I CA -0.748 60.494 61.300 -0.097 0.000 1.013 167 I CB 0.433 38.353 38.000 -0.133 0.000 1.468 167 I HN -0.058 nan 8.210 nan 0.000 0.515 168 K N 1.769 122.126 120.400 -0.070 0.000 2.103 168 K HA -0.071 4.215 4.320 -0.056 0.000 0.207 168 K C 0.803 177.386 176.600 -0.029 0.000 1.048 168 K CA 1.912 58.167 56.287 -0.053 0.000 0.930 168 K CB 0.043 32.518 32.500 -0.042 0.000 0.716 168 K HN 0.692 nan 8.250 nan 0.000 0.444 169 T N -1.544 112.995 114.554 -0.025 0.000 2.940 169 T HA 0.233 4.550 4.350 -0.056 0.000 0.288 169 T C -0.524 174.167 174.700 -0.016 0.000 1.033 169 T CA -1.089 61.003 62.100 -0.013 0.000 1.033 169 T CB 1.850 70.711 68.868 -0.012 0.000 1.079 169 T HN 0.090 nan 8.240 nan 0.000 0.496 170 K N 0.184 120.575 120.400 -0.013 0.000 2.530 170 K HA 0.240 4.527 4.320 -0.056 0.000 0.280 170 K C 1.475 178.052 176.600 -0.040 0.000 1.004 170 K CA 1.452 57.719 56.287 -0.033 0.000 1.071 170 K CB -0.663 31.806 32.500 -0.051 0.000 0.876 170 K HN 1.153 nan 8.250 nan 0.000 0.487 171 G N 2.567 111.342 108.800 -0.042 0.000 2.225 171 G HA2 -0.286 3.641 3.960 -0.056 0.000 0.254 171 G HA3 -0.286 3.641 3.960 -0.056 0.000 0.254 171 G C -0.065 174.816 174.900 -0.032 0.000 0.988 171 G CA 0.585 45.662 45.100 -0.038 0.000 0.625 171 G HN 0.615 nan 8.290 nan 0.000 0.527 172 K N 1.619 122.000 120.400 -0.032 0.000 2.218 172 K HA 0.668 4.955 4.320 -0.056 0.000 0.276 172 K C 0.565 177.141 176.600 -0.039 0.000 1.022 172 K CA 0.331 56.598 56.287 -0.034 0.000 0.946 172 K CB 0.986 33.464 32.500 -0.037 0.000 1.000 172 K HN 0.720 nan 8.250 nan 0.000 0.468 173 S N 1.242 116.919 115.700 -0.039 0.000 2.697 173 S HA 0.929 5.365 4.470 -0.056 0.000 0.289 173 S C -1.261 173.315 174.600 -0.040 0.000 1.149 173 S CA -0.678 57.495 58.200 -0.045 0.000 0.850 173 S CB 1.682 64.862 63.200 -0.033 0.000 1.151 173 S HN 0.738 nan 8.310 nan 0.000 0.491 174 A N 0.587 123.384 122.820 -0.038 0.000 2.589 174 A HA 0.654 4.941 4.320 -0.056 0.000 0.296 174 A C -1.699 175.901 177.584 0.027 0.000 1.062 174 A CA -0.827 51.204 52.037 -0.009 0.000 0.686 174 A CB 0.951 19.942 19.000 -0.015 0.000 1.282 174 A HN 0.758 nan 8.150 nan 0.000 0.404 175 D N 0.502 120.929 120.400 0.045 0.000 2.424 175 D HA 0.375 4.981 4.640 -0.056 0.000 0.244 175 D C -1.181 175.212 176.300 0.156 0.000 1.134 175 D CA 1.202 55.240 54.000 0.064 0.000 0.881 175 D CB 0.735 41.554 40.800 0.032 0.000 1.191 175 D HN 0.338 nan 8.370 nan 0.000 0.445 176 F N 1.891 121.798 119.950 -0.072 0.000 2.872 176 F HA 0.103 4.603 4.527 -0.044 0.000 0.365 176 F C -0.120 175.644 175.800 -0.061 0.000 1.296 176 F CA -0.507 57.448 58.000 -0.076 0.000 1.199 176 F CB 0.573 39.492 39.000 -0.135 0.000 1.687 176 F HN 0.113 nan 8.300 nan 0.000 0.604 177 T N -0.942 113.529 114.554 -0.139 0.000 2.912 177 T HA 0.369 4.686 4.350 -0.056 0.000 0.280 177 T C 0.381 174.985 174.700 -0.160 0.000 0.989 177 T CA -0.361 61.672 62.100 -0.111 0.000 0.995 177 T CB 1.337 70.172 68.868 -0.054 0.000 1.077 177 T HN 0.495 nan 8.240 nan 0.000 0.531 178 N N -1.384 117.276 118.700 -0.066 0.000 2.714 178 N HA -0.184 4.522 4.740 -0.056 0.000 0.250 178 N C -0.922 174.574 175.510 -0.024 0.000 1.117 178 N CA 0.548 53.575 53.050 -0.039 0.000 0.719 178 N CB -1.776 36.679 38.487 -0.052 0.000 1.081 178 N HN 0.635 nan 8.380 nan 0.000 0.557 179 F N 1.424 121.290 119.950 -0.139 0.000 2.396 179 F HA 0.366 4.865 4.527 -0.047 0.000 0.343 179 F C 0.300 176.191 175.800 0.152 0.000 1.104 179 F CA -0.923 57.058 58.000 -0.032 0.000 1.161 179 F CB 0.837 39.857 39.000 0.034 0.000 1.146 179 F HN -0.051 nan 8.300 nan 0.000 0.522 180 D N 8.035 127.982 120.400 -0.754 0.000 2.412 180 D HA 0.286 4.892 4.640 -0.056 0.000 0.224 180 D C -1.747 174.232 176.300 -0.535 0.000 1.093 180 D CA -2.479 51.273 54.000 -0.414 0.000 0.850 180 D CB 1.609 42.247 40.800 -0.270 0.000 1.046 180 D HN 0.283 nan 8.370 nan 0.000 0.507 181 P HA -0.079 nan 4.420 nan 0.000 0.226 181 P C 1.063 178.402 177.300 0.064 0.000 1.153 181 P CA 0.378 63.520 63.100 0.070 0.000 0.777 181 P CB 0.480 32.167 31.700 -0.020 0.000 0.794 182 R N -0.109 120.437 120.500 0.077 0.000 2.193 182 R HA -0.024 4.282 4.340 -0.056 0.000 0.229 182 R C 2.463 178.777 176.300 0.023 0.000 1.110 182 R CA 1.283 57.438 56.100 0.092 0.000 0.988 182 R CB -0.991 29.346 30.300 0.062 0.000 0.871 182 R HN 0.244 nan 8.270 nan 0.000 0.458 183 G N 0.279 109.060 108.800 -0.032 0.000 2.776 183 G HA2 -0.108 3.819 3.960 -0.056 0.000 0.209 183 G HA3 -0.108 3.819 3.960 -0.056 0.000 0.209 183 G C 1.118 176.054 174.900 0.061 0.000 1.145 183 G CA 0.185 45.282 45.100 -0.005 0.000 0.791 183 G HN 0.189 nan 8.290 nan 0.000 0.530 184 L N -0.093 121.171 121.223 0.069 0.000 2.693 184 L HA 0.393 4.699 4.340 -0.056 0.000 0.235 184 L C 0.457 177.358 176.870 0.050 0.000 1.127 184 L CA -0.250 54.641 54.840 0.084 0.000 0.914 184 L CB 0.150 42.240 42.059 0.052 0.000 1.193 184 L HN 0.039 nan 8.230 nan 0.000 0.502 185 L N 1.794 123.039 121.223 0.037 0.000 2.350 185 L HA 0.341 4.648 4.340 -0.056 0.000 0.275 185 L C -1.775 175.100 176.870 0.009 0.000 1.099 185 L CA -1.764 53.085 54.840 0.015 0.000 0.808 185 L CB 0.486 42.543 42.059 -0.003 0.000 1.149 185 L HN -0.135 nan 8.230 nan 0.000 0.442 186 P HA 0.132 nan 4.420 nan 0.000 0.279 186 P C -0.026 177.262 177.300 -0.019 0.000 1.282 186 P CA -0.423 62.674 63.100 -0.005 0.000 0.788 186 P CB 0.953 32.647 31.700 -0.010 0.000 1.139 187 E N -0.696 119.490 120.200 -0.024 0.000 2.047 187 E HA -0.051 4.265 4.350 -0.056 0.000 0.191 187 E C 0.882 177.454 176.600 -0.045 0.000 0.987 187 E CA 0.977 57.359 56.400 -0.031 0.000 0.799 187 E CB -0.153 29.530 29.700 -0.029 0.000 0.752 187 E HN 0.318 nan 8.360 nan 0.000 0.449 188 S N -0.127 115.537 115.700 -0.061 0.000 2.585 188 S HA 0.258 4.695 4.470 -0.056 0.000 0.277 188 S C 0.412 174.967 174.600 -0.075 0.000 1.241 188 S CA -0.566 57.586 58.200 -0.080 0.000 1.041 188 S CB 0.691 63.817 63.200 -0.122 0.000 0.987 188 S HN 0.139 nan 8.310 nan 0.000 0.512 189 L N 2.612 123.801 121.223 -0.057 0.000 2.818 189 L HA 0.318 4.625 4.340 -0.056 0.000 0.243 189 L C -0.232 176.674 176.870 0.060 0.000 1.185 189 L CA -0.281 54.552 54.840 -0.012 0.000 0.988 189 L CB -0.061 41.993 42.059 -0.009 0.000 1.292 189 L HN 0.523 nan 8.230 nan 0.000 0.519 190 D N 1.194 121.541 120.400 -0.088 0.000 2.414 190 D HA 0.260 4.867 4.640 -0.056 0.000 0.242 190 D C -0.426 175.774 176.300 -0.166 0.000 1.129 190 D CA 0.703 54.576 54.000 -0.211 0.000 0.885 190 D CB 0.743 41.220 40.800 -0.539 0.000 1.198 190 D HN 0.122 nan 8.370 nan 0.000 0.437 191 Y N -1.567 118.662 120.300 -0.118 0.000 2.705 191 Y HA 0.615 5.132 4.550 -0.055 0.000 0.332 191 Y C -1.347 174.585 175.900 0.053 0.000 1.221 191 Y CA -1.445 56.606 58.100 -0.082 0.000 1.059 191 Y CB 1.036 39.498 38.460 0.004 0.000 1.298 191 Y HN 0.235 nan 8.280 nan 0.000 0.459 192 W N 0.309 121.890 121.300 0.470 0.000 2.647 192 W HA 0.681 5.307 4.660 -0.057 0.000 0.353 192 W C -0.740 176.033 176.519 0.423 0.000 1.080 192 W CA -0.736 56.817 57.345 0.346 0.000 1.208 192 W CB 2.261 31.891 29.460 0.282 0.000 1.396 192 W HN 0.715 nan 8.180 nan 0.000 0.573 193 T N 1.358 116.266 114.554 0.589 0.000 2.932 193 T HA 0.623 4.940 4.350 -0.056 0.000 0.318 193 T C -1.889 173.065 174.700 0.424 0.000 1.265 193 T CA -0.261 62.100 62.100 0.435 0.000 1.036 193 T CB 1.455 70.529 68.868 0.343 0.000 1.209 193 T HN 0.359 nan 8.240 nan 0.000 0.484 194 Y N 1.402 121.827 120.300 0.209 0.000 2.662 194 Y HA 0.721 5.237 4.550 -0.056 0.000 0.334 194 Y C -3.307 172.711 175.900 0.197 0.000 1.185 194 Y CA -2.220 55.982 58.100 0.169 0.000 1.074 194 Y CB 0.615 39.158 38.460 0.139 0.000 1.330 194 Y HN 0.425 nan 8.280 nan 0.000 0.458 195 P HA 0.515 nan 4.420 nan 0.000 0.287 195 P C -0.454 176.908 177.300 0.103 0.000 1.281 195 P CA 0.423 63.545 63.100 0.037 0.000 0.781 195 P CB 1.930 33.693 31.700 0.104 0.000 0.903 196 G N 1.743 110.595 108.800 0.086 0.000 3.039 196 G HA2 0.669 4.595 3.960 -0.056 0.000 0.202 196 G HA3 0.669 4.595 3.960 -0.056 0.000 0.202 196 G C -0.935 174.132 174.900 0.279 0.000 1.151 196 G CA -0.348 44.925 45.100 0.289 0.000 0.836 196 G HN 0.664 nan 8.290 nan 0.000 0.598 197 S N -1.574 114.364 115.700 0.396 0.000 2.705 197 S HA 0.705 5.142 4.470 -0.056 0.000 0.280 197 S C -0.654 174.162 174.600 0.359 0.000 1.174 197 S CA -0.776 57.585 58.200 0.269 0.000 0.823 197 S CB 0.924 64.230 63.200 0.177 0.000 1.162 197 S HN 0.611 nan 8.310 nan 0.000 0.487 198 L N 1.392 122.723 121.223 0.179 0.000 2.467 198 L HA 0.296 4.603 4.340 -0.056 0.000 0.270 198 L C 1.751 178.731 176.870 0.183 0.000 1.205 198 L CA 0.080 55.020 54.840 0.166 0.000 0.828 198 L CB 0.683 42.752 42.059 0.017 0.000 1.101 198 L HN 1.099 nan 8.230 nan 0.000 0.479 199 T N -3.734 110.963 114.554 0.238 0.000 3.086 199 T HA 0.084 4.401 4.350 -0.056 0.000 0.250 199 T C 0.490 175.270 174.700 0.133 0.000 1.074 199 T CA 0.128 62.353 62.100 0.208 0.000 0.988 199 T CB -0.279 68.729 68.868 0.234 0.000 0.988 199 T HN 0.736 nan 8.240 nan 0.000 0.530 200 T N -1.142 113.327 114.554 -0.140 0.000 2.906 200 T HA 0.645 4.962 4.350 -0.056 0.000 0.295 200 T C -3.388 170.688 174.700 -1.041 0.000 1.075 200 T CA -2.412 59.250 62.100 -0.731 0.000 1.005 200 T CB 1.731 70.242 68.868 -0.595 0.000 1.136 200 T HN -0.240 nan 8.240 nan 0.000 0.498 201 P HA 0.129 nan 4.420 nan 0.000 0.266 201 P C -1.563 175.078 177.300 -1.098 0.000 1.193 201 P CA -1.013 60.980 63.100 -1.844 0.000 0.770 201 P CB 0.089 30.029 31.700 -2.932 0.000 0.836 202 P HA 0.025 nan 4.420 nan 0.000 0.242 202 P C 0.147 177.198 177.300 -0.416 0.000 1.197 202 P CA 0.384 63.075 63.100 -0.683 0.000 0.765 202 P CB -0.108 31.479 31.700 -0.189 0.000 0.936 203 L N -2.683 118.302 121.223 -0.397 0.000 3.717 203 L HA -0.204 4.103 4.340 -0.056 0.000 0.414 203 L C 0.296 177.134 176.870 -0.054 0.000 1.228 203 L CA 0.043 54.775 54.840 -0.181 0.000 0.918 203 L CB -2.383 39.592 42.059 -0.140 0.000 1.865 203 L HN 0.068 nan 8.230 nan 0.000 0.922 204 L N 0.698 121.888 121.223 -0.054 0.000 2.490 204 L HA 0.048 4.355 4.340 -0.056 0.000 0.274 204 L C 1.169 178.054 176.870 0.025 0.000 1.201 204 L CA 0.338 55.172 54.840 -0.009 0.000 0.869 204 L CB 0.215 42.260 42.059 -0.023 0.000 1.123 204 L HN 0.163 nan 8.230 nan 0.000 0.484 205 E N 2.959 123.182 120.200 0.039 0.000 1.856 205 E HA 0.147 4.463 4.350 -0.056 0.000 0.263 205 E C -0.398 176.229 176.600 0.045 0.000 1.137 205 E CA -0.220 56.218 56.400 0.063 0.000 1.007 205 E CB 0.203 29.945 29.700 0.070 0.000 1.117 205 E HN 0.585 nan 8.360 nan 0.000 0.438 206 C N 1.994 121.315 119.300 0.034 0.000 3.359 206 C HA 0.220 4.647 4.460 -0.056 0.000 0.258 206 C C 0.120 175.119 174.990 0.014 0.000 1.840 206 C CA -0.526 58.505 59.018 0.023 0.000 1.746 206 C CB -0.240 27.502 27.740 0.002 0.000 3.306 206 C HN 0.332 nan 8.230 nan 0.000 0.485 207 V N 1.194 121.099 119.914 -0.016 0.000 2.495 207 V HA 0.483 4.570 4.120 -0.056 0.000 0.298 207 V C 0.093 176.080 176.094 -0.179 0.000 1.031 207 V CA 0.108 62.321 62.300 -0.145 0.000 0.871 207 V CB 1.948 33.581 31.823 -0.317 0.000 0.988 207 V HN 0.349 nan 8.190 nan 0.000 0.432 208 T N 4.264 118.670 114.554 -0.247 0.000 2.733 208 T HA 0.327 4.644 4.350 -0.056 0.000 0.294 208 T C -0.621 173.865 174.700 -0.357 0.000 0.956 208 T CA -0.033 61.928 62.100 -0.231 0.000 0.987 208 T CB 0.180 68.924 68.868 -0.206 0.000 0.920 208 T HN 0.568 nan 8.240 nan 0.000 0.470 209 W N 3.871 124.940 121.300 -0.384 0.000 2.316 209 W HA 0.558 5.182 4.660 -0.059 0.000 0.311 209 W C -0.065 176.313 176.519 -0.235 0.000 1.217 209 W CA -0.746 56.380 57.345 -0.365 0.000 1.199 209 W CB 0.579 29.684 29.460 -0.590 0.000 1.202 209 W HN 0.450 nan 8.180 nan 0.000 0.528 210 I N 5.045 125.647 120.570 0.053 0.000 2.448 210 I HA 0.215 4.352 4.170 -0.056 0.000 0.281 210 I C -0.767 175.417 176.117 0.111 0.000 1.027 210 I CA -0.954 60.349 61.300 0.004 0.000 1.111 210 I CB 0.861 38.692 38.000 -0.281 0.000 1.236 210 I HN -0.089 nan 8.210 nan 0.000 0.452 211 V N 6.908 126.969 119.914 0.245 0.000 2.370 211 V HA 0.366 4.452 4.120 -0.056 0.000 0.283 211 V C 0.389 176.655 176.094 0.287 0.000 1.023 211 V CA -0.617 61.807 62.300 0.206 0.000 0.857 211 V CB 1.535 33.482 31.823 0.206 0.000 0.985 211 V HN 0.503 nan 8.190 nan 0.000 0.443 212 L N 4.334 125.626 121.223 0.115 0.000 2.416 212 L HA 0.264 4.570 4.340 -0.056 0.000 0.272 212 L C 1.674 178.601 176.870 0.095 0.000 1.161 212 L CA -0.045 54.837 54.840 0.070 0.000 0.845 212 L CB 0.518 42.579 42.059 0.004 0.000 1.119 212 L HN 0.726 nan 8.230 nan 0.000 0.464 213 K N 2.440 122.722 120.400 -0.196 0.000 2.062 213 K HA -0.082 4.205 4.320 -0.056 0.000 0.205 213 K C 0.697 177.267 176.600 -0.049 0.000 1.051 213 K CA 0.909 56.986 56.287 -0.349 0.000 0.941 213 K CB 0.236 32.137 32.500 -0.998 0.000 0.719 213 K HN 0.636 nan 8.250 nan 0.000 0.440 214 E N 2.363 122.509 120.200 -0.091 0.000 2.194 214 E HA 0.163 4.480 4.350 -0.056 0.000 0.284 214 E C -2.378 174.240 176.600 0.029 0.000 1.035 214 E CA -2.581 53.800 56.400 -0.032 0.000 0.836 214 E CB 1.045 30.700 29.700 -0.074 0.000 1.070 214 E HN 0.158 nan 8.360 nan 0.000 0.401 215 P HA 0.230 nan 4.420 nan 0.000 0.281 215 P C -0.337 176.988 177.300 0.042 0.000 1.264 215 P CA -0.466 62.650 63.100 0.026 0.000 0.824 215 P CB 1.004 32.649 31.700 -0.093 0.000 1.092 216 I N -2.347 118.259 120.570 0.060 0.000 2.577 216 I HA 0.545 4.681 4.170 -0.056 0.000 0.305 216 I C -0.184 175.983 176.117 0.083 0.000 0.986 216 I CA -0.699 60.642 61.300 0.069 0.000 1.189 216 I CB 1.617 39.667 38.000 0.084 0.000 1.355 216 I HN 0.061 nan 8.210 nan 0.000 0.476 217 S N 3.416 119.158 115.700 0.070 0.000 2.489 217 S HA 0.669 5.105 4.470 -0.056 0.000 0.291 217 S C -0.338 174.292 174.600 0.050 0.000 1.151 217 S CA -0.644 57.595 58.200 0.064 0.000 1.082 217 S CB 1.619 64.848 63.200 0.048 0.000 1.019 217 S HN 0.643 nan 8.310 nan 0.000 0.492 218 V N 1.087 121.020 119.914 0.032 0.000 2.876 218 V HA 0.855 4.941 4.120 -0.056 0.000 0.312 218 V C 0.081 176.152 176.094 -0.039 0.000 1.085 218 V CA -1.065 61.226 62.300 -0.014 0.000 0.945 218 V CB 1.531 33.319 31.823 -0.058 0.000 1.017 218 V HN 0.853 nan 8.190 nan 0.000 0.428 219 S N 2.060 117.724 115.700 -0.058 0.000 2.600 219 S HA 0.249 4.686 4.470 -0.056 0.000 0.265 219 S C 1.421 175.968 174.600 -0.087 0.000 1.325 219 S CA 0.536 58.702 58.200 -0.056 0.000 1.002 219 S CB 1.236 64.407 63.200 -0.047 0.000 0.921 219 S HN 1.476 nan 8.310 nan 0.000 0.554 220 S N 0.849 116.511 115.700 -0.063 0.000 2.359 220 S HA -0.166 4.271 4.470 -0.056 0.000 0.224 220 S C 1.622 176.164 174.600 -0.097 0.000 1.035 220 S CA 1.878 60.038 58.200 -0.066 0.000 1.018 220 S CB -0.951 62.227 63.200 -0.037 0.000 0.876 220 S HN 0.812 nan 8.310 nan 0.000 0.448 221 E N 1.180 121.329 120.200 -0.086 0.000 2.110 221 E HA -0.122 4.194 4.350 -0.056 0.000 0.193 221 E C 2.361 178.872 176.600 -0.148 0.000 0.988 221 E CA 1.266 57.609 56.400 -0.094 0.000 0.804 221 E CB -0.275 29.385 29.700 -0.066 0.000 0.745 221 E HN 0.635 nan 8.360 nan 0.000 0.458 222 Q N 0.044 119.733 119.800 -0.184 0.000 2.050 222 Q HA -0.116 4.191 4.340 -0.056 0.000 0.202 222 Q C 2.288 177.972 176.000 -0.527 0.000 0.980 222 Q CA 1.446 57.077 55.803 -0.287 0.000 0.840 222 Q CB -0.146 28.437 28.738 -0.258 0.000 0.898 222 Q HN 0.183 nan 8.270 nan 0.000 0.424 223 V N 0.876 120.485 119.914 -0.509 0.000 2.427 223 V HA -0.223 3.864 4.120 -0.056 0.000 0.248 223 V C 2.143 178.010 176.094 -0.378 0.000 1.051 223 V CA 1.064 62.984 62.300 -0.633 0.000 1.048 223 V CB -0.362 31.260 31.823 -0.335 0.000 0.666 223 V HN 0.271 nan 8.190 nan 0.000 0.456 224 L N 0.096 121.189 121.223 -0.217 0.000 2.079 224 L HA -0.189 4.118 4.340 -0.056 0.000 0.210 224 L C 2.401 179.210 176.870 -0.102 0.000 1.081 224 L CA 1.900 56.674 54.840 -0.111 0.000 0.752 224 L CB -0.732 41.281 42.059 -0.076 0.000 0.896 224 L HN 0.284 nan 8.230 nan 0.000 0.433 225 K N -1.846 118.468 120.400 -0.145 0.000 2.211 225 K HA -0.146 4.140 4.320 -0.056 0.000 0.203 225 K C 2.047 178.614 176.600 -0.055 0.000 1.050 225 K CA 0.835 57.062 56.287 -0.099 0.000 0.945 225 K CB -0.231 32.203 32.500 -0.110 0.000 0.732 225 K HN 0.160 nan 8.250 nan 0.000 0.451 226 F N 1.734 121.447 119.950 -0.395 0.000 2.146 226 F HA -0.075 4.425 4.527 -0.044 0.000 0.298 226 F C 2.107 177.671 175.800 -0.394 0.000 1.096 226 F CA 1.053 58.645 58.000 -0.679 0.000 1.275 226 F CB -0.583 37.641 39.000 -1.293 0.000 1.008 226 F HN -0.053 nan 8.300 nan 0.000 0.480 227 R N 0.162 120.669 120.500 0.012 0.000 2.285 227 R HA -0.106 4.201 4.340 -0.056 0.000 0.213 227 R C 1.576 177.945 176.300 0.115 0.000 1.068 227 R CA 0.736 56.945 56.100 0.181 0.000 1.004 227 R CB -0.275 30.116 30.300 0.153 0.000 0.873 227 R HN 0.269 nan 8.270 nan 0.000 0.467 228 K N 0.419 120.846 120.400 0.044 0.000 2.444 228 K HA 0.133 4.420 4.320 -0.056 0.000 0.193 228 K C 0.373 176.977 176.600 0.007 0.000 1.024 228 K CA 0.019 56.317 56.287 0.018 0.000 1.077 228 K CB 0.259 32.754 32.500 -0.010 0.000 0.833 228 K HN 0.081 nan 8.250 nan 0.000 0.517 229 L N 0.802 122.040 121.223 0.024 0.000 2.475 229 L HA 0.095 4.401 4.340 -0.056 0.000 0.253 229 L C 0.113 176.969 176.870 -0.023 0.000 1.198 229 L CA -0.178 54.666 54.840 0.008 0.000 0.814 229 L CB 0.441 42.541 42.059 0.069 0.000 1.134 229 L HN 0.106 nan 8.230 nan 0.000 0.478 230 N N -0.816 117.865 118.700 -0.031 0.000 2.269 230 N HA 0.272 4.979 4.740 -0.056 0.000 0.304 230 N C -0.109 175.399 175.510 -0.003 0.000 1.072 230 N CA -0.680 52.353 53.050 -0.028 0.000 0.802 230 N CB 1.800 40.297 38.487 0.017 0.000 1.348 230 N HN 0.348 nan 8.380 nan 0.000 0.484 231 F N 0.593 120.563 119.950 0.034 0.000 2.234 231 F HA -0.024 4.444 4.527 -0.098 0.000 0.296 231 F C 1.632 177.401 175.800 -0.050 0.000 1.089 231 F CA 0.355 58.349 58.000 -0.010 0.000 1.343 231 F CB -0.211 38.796 39.000 0.011 0.000 1.040 231 F HN 0.501 nan 8.300 nan 0.000 0.498 232 N N 0.634 119.436 118.700 0.169 0.000 2.424 232 N HA 0.213 4.920 4.740 -0.056 0.000 0.257 232 N C 0.377 175.901 175.510 0.023 0.000 1.250 232 N CA 0.258 53.349 53.050 0.067 0.000 0.946 232 N CB 0.900 39.424 38.487 0.061 0.000 1.175 232 N HN 0.098 nan 8.380 nan 0.000 0.477 233 G N -0.707 108.090 108.800 -0.005 0.000 2.502 233 G HA2 0.150 4.077 3.960 -0.056 0.000 0.305 233 G HA3 0.150 4.077 3.960 -0.056 0.000 0.305 233 G C -0.467 174.426 174.900 -0.012 0.000 1.190 233 G CA -0.614 44.475 45.100 -0.018 0.000 0.933 233 G HN 0.749 nan 8.290 nan 0.000 0.503 234 E N -0.678 119.512 120.200 -0.016 0.000 2.481 234 E HA 0.290 4.607 4.350 -0.056 0.000 0.263 234 E C 1.465 178.058 176.600 -0.013 0.000 0.992 234 E CA 1.245 57.638 56.400 -0.013 0.000 0.938 234 E CB 0.106 29.796 29.700 -0.016 0.000 0.933 234 E HN 0.989 nan 8.360 nan 0.000 0.453 235 G N 3.692 112.487 108.800 -0.008 0.000 2.383 235 G HA2 -0.318 3.608 3.960 -0.056 0.000 0.229 235 G HA3 -0.318 3.608 3.960 -0.056 0.000 0.229 235 G C 0.105 175.002 174.900 -0.005 0.000 1.089 235 G CA 0.373 45.468 45.100 -0.008 0.000 0.640 235 G HN 0.627 nan 8.290 nan 0.000 0.510 236 E N 1.843 122.039 120.200 -0.006 0.000 2.391 236 E HA 0.425 4.741 4.350 -0.056 0.000 0.255 236 E C -2.241 174.365 176.600 0.010 0.000 1.187 236 E CA -1.404 54.995 56.400 -0.002 0.000 0.941 236 E CB 0.286 29.983 29.700 -0.005 0.000 1.010 236 E HN 0.233 nan 8.360 nan 0.000 0.458 237 P HA -0.017 nan 4.420 nan 0.000 0.271 237 P C -0.853 176.471 177.300 0.040 0.000 1.216 237 P CA 0.145 63.260 63.100 0.026 0.000 0.776 237 P CB 0.452 32.168 31.700 0.027 0.000 0.881 238 E N 2.348 122.574 120.200 0.043 0.000 2.324 238 E HA 0.038 4.355 4.350 -0.056 0.000 0.271 238 E C -0.541 176.109 176.600 0.083 0.000 1.028 238 E CA 0.051 56.484 56.400 0.056 0.000 0.890 238 E CB 0.289 30.015 29.700 0.043 0.000 1.004 238 E HN 0.351 nan 8.360 nan 0.000 0.431 239 E N 4.761 125.032 120.200 0.118 0.000 2.255 239 E HA 0.202 4.518 4.350 -0.056 0.000 0.256 239 E C -0.696 176.011 176.600 0.179 0.000 0.887 239 E CA -0.519 55.995 56.400 0.189 0.000 0.782 239 E CB 1.311 31.170 29.700 0.265 0.000 1.214 239 E HN 0.521 nan 8.360 nan 0.000 0.417 240 L N 3.155 124.451 121.223 0.123 0.000 2.490 240 L HA 0.165 4.472 4.340 -0.056 0.000 0.274 240 L C 0.730 177.492 176.870 -0.179 0.000 1.201 240 L CA 0.346 55.200 54.840 0.024 0.000 0.869 240 L CB 0.237 42.337 42.059 0.067 0.000 1.123 240 L HN 0.501 nan 8.230 nan 0.000 0.484 241 M N 6.258 125.594 119.600 -0.439 0.000 2.557 241 M HA 0.340 4.786 4.480 -0.056 0.000 0.328 241 M C -0.807 175.308 176.300 -0.309 0.000 1.423 241 M CA -0.347 54.303 55.300 -1.083 0.000 1.418 241 M CB -0.090 32.065 32.600 -0.742 0.000 1.381 241 M HN 0.467 nan 8.290 nan 0.000 0.467 242 V N 0.957 120.732 119.914 -0.232 0.000 3.114 242 V HA 0.571 4.658 4.120 -0.056 0.000 0.308 242 V C -0.420 175.670 176.094 -0.007 0.000 1.168 242 V CA -0.911 61.396 62.300 0.012 0.000 1.015 242 V CB 1.963 33.910 31.823 0.208 0.000 1.050 242 V HN 0.756 nan 8.190 nan 0.000 0.433 243 D N 2.026 122.440 120.400 0.024 0.000 2.723 243 D HA -0.149 4.457 4.640 -0.056 0.000 0.236 243 D C 0.169 176.257 176.300 -0.353 0.000 1.138 243 D CA 1.313 55.359 54.000 0.077 0.000 0.676 243 D CB -0.934 39.916 40.800 0.083 0.000 1.069 243 D HN 1.058 nan 8.370 nan 0.000 0.430 244 N N 0.659 119.066 118.700 -0.488 0.000 3.259 244 N HA 0.086 4.793 4.740 -0.056 0.000 0.308 244 N C -0.028 175.146 175.510 -0.559 0.000 1.334 244 N CA -0.431 51.928 53.050 -1.152 0.000 1.202 244 N CB -0.503 37.518 38.487 -0.776 0.000 1.485 244 N HN 0.454 nan 8.380 nan 0.000 0.549 245 W N -0.568 120.567 121.300 -0.275 0.000 2.936 245 W HA 0.528 5.154 4.660 -0.057 0.000 0.338 245 W C -0.650 175.995 176.519 0.209 0.000 1.121 245 W CA -1.074 56.326 57.345 0.092 0.000 1.209 245 W CB 0.799 30.297 29.460 0.062 0.000 1.420 245 W HN -0.093 nan 8.180 nan 0.000 0.516 246 R N 2.918 123.654 120.500 0.394 0.000 2.368 246 R HA 0.462 4.769 4.340 -0.056 0.000 0.302 246 R C -2.305 174.134 176.300 0.231 0.000 1.002 246 R CA -1.408 54.790 56.100 0.163 0.000 0.929 246 R CB 1.266 31.669 30.300 0.171 0.000 1.073 246 R HN 0.092 nan 8.270 nan 0.000 0.464 247 P HA 0.032 nan 4.420 nan 0.000 0.272 247 P C -1.144 176.194 177.300 0.064 0.000 1.230 247 P CA -0.133 63.078 63.100 0.186 0.000 0.788 247 P CB 0.752 32.487 31.700 0.058 0.000 0.949 248 A N 2.413 125.257 122.820 0.040 0.000 2.511 248 A HA 0.129 4.416 4.320 -0.056 0.000 0.242 248 A C 0.236 177.790 177.584 -0.051 0.000 1.069 248 A CA 0.114 52.124 52.037 -0.046 0.000 0.763 248 A CB -0.347 18.618 19.000 -0.058 0.000 1.001 248 A HN 0.400 nan 8.150 nan 0.000 0.498 249 Q N 1.808 121.565 119.800 -0.071 0.000 2.205 249 Q HA 0.462 4.768 4.340 -0.056 0.000 0.249 249 Q C -2.352 173.612 176.000 -0.060 0.000 0.948 249 Q CA -2.002 53.770 55.803 -0.052 0.000 0.895 249 Q CB 0.545 29.265 28.738 -0.030 0.000 1.249 249 Q HN 0.626 nan 8.270 nan 0.000 0.458 250 P HA 0.012 nan 4.420 nan 0.000 0.271 250 P C 0.480 177.754 177.300 -0.044 0.000 1.216 250 P CA -0.183 62.890 63.100 -0.045 0.000 0.771 250 P CB 0.844 32.525 31.700 -0.032 0.000 0.864 251 L N 3.146 124.334 121.223 -0.060 0.000 2.141 251 L HA -0.148 4.158 4.340 -0.056 0.000 0.209 251 L C 1.186 178.047 176.870 -0.016 0.000 1.094 251 L CA 1.637 56.441 54.840 -0.061 0.000 0.763 251 L CB -0.641 41.366 42.059 -0.086 0.000 0.908 251 L HN 0.447 nan 8.230 nan 0.000 0.437 252 K N -0.902 119.491 120.400 -0.012 0.000 1.844 252 K HA -0.296 3.991 4.320 -0.056 0.000 0.160 252 K C 0.285 176.891 176.600 0.010 0.000 1.448 252 K CA 1.653 57.942 56.287 0.003 0.000 0.446 252 K CB -1.835 30.674 32.500 0.016 0.000 0.635 252 K HN 0.293 nan 8.250 nan 0.000 0.848 253 N N 3.222 121.936 118.700 0.023 0.000 3.250 253 N HA 0.121 4.828 4.740 -0.056 0.000 0.307 253 N C -0.215 175.320 175.510 0.043 0.000 1.355 253 N CA 0.207 53.274 53.050 0.028 0.000 1.192 253 N CB 0.108 38.612 38.487 0.028 0.000 1.478 253 N HN 0.187 nan 8.380 nan 0.000 0.543 254 R N -0.015 120.511 120.500 0.043 0.000 2.854 254 R HA 0.397 4.704 4.340 -0.056 0.000 0.271 254 R C -0.546 175.786 176.300 0.054 0.000 0.994 254 R CA -0.657 55.486 56.100 0.071 0.000 0.945 254 R CB 2.249 32.616 30.300 0.112 0.000 1.194 254 R HN 0.159 nan 8.270 nan 0.000 0.476 255 Q N 1.814 121.662 119.800 0.080 0.000 2.337 255 Q HA 0.418 4.725 4.340 -0.056 0.000 0.270 255 Q C -1.207 174.857 176.000 0.108 0.000 1.043 255 Q CA -0.620 55.223 55.803 0.067 0.000 0.794 255 Q CB 1.754 30.526 28.738 0.057 0.000 1.281 255 Q HN 0.524 nan 8.270 nan 0.000 0.446 256 I N 4.080 124.698 120.570 0.080 0.000 2.312 256 I HA 0.248 4.385 4.170 -0.056 0.000 0.291 256 I C -0.187 176.020 176.117 0.152 0.000 1.031 256 I CA -0.242 61.137 61.300 0.133 0.000 1.293 256 I CB 0.822 38.838 38.000 0.026 0.000 1.403 256 I HN 0.353 nan 8.210 nan 0.000 0.484 257 K N 5.190 125.706 120.400 0.194 0.000 2.110 257 K HA 0.779 5.065 4.320 -0.056 0.000 0.263 257 K C -0.468 176.239 176.600 0.178 0.000 0.975 257 K CA -0.638 55.732 56.287 0.138 0.000 0.895 257 K CB 1.862 34.420 32.500 0.097 0.000 1.060 257 K HN 0.655 nan 8.250 nan 0.000 0.448 258 A N 0.729 123.573 122.820 0.040 0.000 2.355 258 A HA 0.287 4.574 4.320 -0.056 0.000 0.317 258 A C 0.452 177.904 177.584 -0.221 0.000 1.094 258 A CA -0.718 51.230 52.037 -0.147 0.000 0.764 258 A CB 1.100 19.833 19.000 -0.445 0.000 1.230 258 A HN 0.749 nan 8.150 nan 0.000 0.448 259 S N 0.760 116.251 115.700 -0.348 0.000 2.631 259 S HA 0.388 4.825 4.470 -0.056 0.000 0.217 259 S C 0.132 174.802 174.600 0.118 0.000 0.958 259 S CA 0.242 58.275 58.200 -0.278 0.000 0.920 259 S CB -0.935 61.755 63.200 -0.849 0.000 0.776 259 S HN 1.214 nan 8.310 nan 0.000 0.517 260 F N -0.008 119.944 119.950 0.003 0.000 2.726 260 F HA 0.914 5.407 4.527 -0.056 0.000 0.324 260 F C -0.871 174.796 175.800 -0.221 0.000 1.140 260 F CA -1.368 56.575 58.000 -0.095 0.000 0.964 260 F CB 1.032 39.901 39.000 -0.218 0.000 1.399 260 F HN 0.130 nan 8.300 nan 0.000 0.491 261 K N 0.000 120.245 120.400 -0.258 0.000 2.780 261 K HA 0.000 4.287 4.320 -0.056 0.000 0.191 261 K CA 0.000 56.077 56.287 -0.349 0.000 0.838 261 K CB 0.000 32.056 32.500 -0.740 0.000 1.064 261 K HN 0.000 nan 8.250 nan 0.000 0.543