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 1if6_1_A DATA FIRST_RESID 3 DATA SEQUENCE HHWGYGKHNG PEHWHKDFPI AKGERQSPVD IDTHTAKYDP SLKPLSVSYD DATA SEQUENCE QATSLRILNN GHAFNVEFDD SQDKAVLKGG PLDGTYRLIQ FHFHWGSLDG DATA SEQUENCE QGSEHTVDKK KYAAELHLVH WNTXKYGDFG KAVQQPDGLA VLGIFLKVGS DATA SEQUENCE AKPGLQKVVD VLDSIKTKGK SADFTNFDPR GLLPESLDYW TYPGSLTTPP DATA SEQUENCE LLECVTWIVL KEPISVSSEQ VLKFRKLNFN GEGEPEELMV DNWRPAQPLK DATA SEQUENCE NRQIKASFK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 H HA 0.000 nan 4.556 nan 0.000 0.296 3 H C 0.000 175.413 175.328 0.142 0.000 0.993 3 H CA 0.000 56.091 56.048 0.071 0.000 1.023 3 H CB 0.000 29.784 29.762 0.036 0.000 1.292 4 H N 2.830 122.069 119.070 0.282 0.000 3.107 4 H HA 0.002 4.531 4.556 -0.045 0.000 0.301 4 H C -0.162 175.225 175.328 0.098 0.000 0.981 4 H CA 0.160 56.291 56.048 0.137 0.000 1.443 4 H CB 0.198 29.981 29.762 0.035 0.000 1.479 4 H HN 0.421 nan 8.280 nan 0.000 0.564 5 W N 4.730 125.884 121.300 -0.244 0.000 2.123 5 W HA 0.464 5.128 4.660 0.007 0.000 0.351 5 W C -0.340 175.921 176.519 -0.430 0.000 1.292 5 W CA -0.168 57.000 57.345 -0.295 0.000 1.263 5 W CB -0.111 29.037 29.460 -0.520 0.000 1.165 5 W HN 0.771 nan 8.180 nan 0.000 0.590 6 G N 0.814 109.651 108.800 0.062 0.000 2.650 6 G HA2 0.424 4.365 3.960 -0.033 0.000 0.310 6 G HA3 0.424 4.365 3.960 -0.033 0.000 0.310 6 G C -1.844 172.969 174.900 -0.146 0.000 1.270 6 G CA -0.752 44.202 45.100 -0.244 0.000 0.810 6 G HN 0.459 nan 8.290 nan 0.000 0.493 7 Y N 0.488 120.765 120.300 -0.038 0.000 2.557 7 Y HA 0.427 4.950 4.550 -0.044 0.000 0.247 7 Y C 1.634 177.461 175.900 -0.122 0.000 1.164 7 Y CA -0.188 57.888 58.100 -0.040 0.000 1.218 7 Y CB 0.935 39.367 38.460 -0.047 0.000 1.210 7 Y HN 0.646 nan 8.280 nan 0.000 0.529 8 G N -0.021 108.754 108.800 -0.042 0.000 2.580 8 G HA2 0.133 4.073 3.960 -0.033 0.000 0.278 8 G HA3 0.133 4.073 3.960 -0.033 0.000 0.278 8 G C 0.864 175.711 174.900 -0.088 0.000 1.212 8 G CA -0.336 44.734 45.100 -0.051 0.000 0.939 8 G HN 0.077 nan 8.290 nan 0.000 0.513 9 K N -0.767 119.556 120.400 -0.130 0.000 2.113 9 K HA -0.154 4.147 4.320 -0.033 0.000 0.208 9 K C 1.939 178.321 176.600 -0.363 0.000 1.047 9 K CA 1.903 58.035 56.287 -0.257 0.000 0.928 9 K CB -0.368 31.905 32.500 -0.379 0.000 0.716 9 K HN 0.677 nan 8.250 nan 0.000 0.446 10 H N -1.500 117.496 119.070 -0.123 0.000 2.563 10 H HA 0.153 4.688 4.556 -0.035 0.000 0.264 10 H C 0.105 175.104 175.328 -0.548 0.000 0.957 10 H CA 0.790 56.657 56.048 -0.301 0.000 1.173 10 H CB 0.242 29.890 29.762 -0.189 0.000 1.420 10 H HN 0.373 nan 8.280 nan 0.000 0.551 11 N N -0.515 118.055 118.700 -0.217 0.000 2.301 11 N HA 0.108 4.829 4.740 -0.033 0.000 0.247 11 N C 0.448 176.031 175.510 0.122 0.000 1.347 11 N CA 0.104 53.106 53.050 -0.080 0.000 0.844 11 N CB -0.060 38.413 38.487 -0.024 0.000 1.332 11 N HN 0.144 nan 8.380 nan 0.000 0.494 12 G N 1.092 109.893 108.800 0.001 0.000 2.563 12 G HA2 0.336 4.277 3.960 -0.033 0.000 0.283 12 G HA3 0.336 4.277 3.960 -0.033 0.000 0.283 12 G C -1.496 173.008 174.900 -0.659 0.000 1.309 12 G CA -1.294 43.714 45.100 -0.153 0.000 1.022 12 G HN -0.098 nan 8.290 nan 0.000 0.501 13 P HA -0.183 nan 4.420 nan 0.000 0.218 13 P C 1.666 178.525 177.300 -0.736 0.000 1.152 13 P CA 1.686 63.740 63.100 -1.743 0.000 0.857 13 P CB 0.181 31.217 31.700 -1.107 0.000 0.787 14 E N -1.965 118.015 120.200 -0.366 0.000 2.516 14 E HA -0.170 4.160 4.350 -0.033 0.000 0.199 14 E C 1.210 177.787 176.600 -0.040 0.000 1.069 14 E CA 1.111 57.413 56.400 -0.163 0.000 0.876 14 E CB -0.993 28.606 29.700 -0.169 0.000 0.843 14 E HN 0.511 nan 8.360 nan 0.000 0.530 15 H N -1.505 117.557 119.070 -0.014 0.000 2.885 15 H HA 0.066 4.604 4.556 -0.030 0.000 0.260 15 H C 0.940 176.379 175.328 0.186 0.000 0.985 15 H CA -0.093 56.005 56.048 0.084 0.000 1.210 15 H CB 0.136 29.952 29.762 0.091 0.000 1.466 15 H HN 0.163 nan 8.280 nan 0.000 0.493 16 W N 2.013 123.425 121.300 0.188 0.000 2.331 16 W HA -0.171 4.470 4.660 -0.032 0.000 0.291 16 W C 2.391 179.029 176.519 0.199 0.000 1.214 16 W CA 1.503 58.960 57.345 0.187 0.000 1.228 16 W CB -1.276 28.226 29.460 0.070 0.000 1.135 16 W HN 0.584 nan 8.180 nan 0.000 0.537 17 H N -0.853 118.404 119.070 0.312 0.000 2.456 17 H HA -0.030 4.506 4.556 -0.032 0.000 0.296 17 H C 1.876 177.284 175.328 0.133 0.000 1.079 17 H CA 1.844 58.008 56.048 0.194 0.000 1.322 17 H CB -0.631 29.193 29.762 0.103 0.000 1.388 17 H HN 0.028 nan 8.280 nan 0.000 0.538 18 K N 0.060 120.189 120.400 -0.451 0.000 2.097 18 K HA -0.119 4.181 4.320 -0.033 0.000 0.206 18 K C 1.141 177.646 176.600 -0.158 0.000 1.049 18 K CA 1.608 57.708 56.287 -0.313 0.000 0.933 18 K CB 0.130 32.479 32.500 -0.252 0.000 0.717 18 K HN 0.481 nan 8.250 nan 0.000 0.442 19 D N -1.090 119.210 120.400 -0.166 0.000 2.392 19 D HA 0.044 4.664 4.640 -0.033 0.000 0.206 19 D C -0.381 175.491 176.300 -0.715 0.000 1.046 19 D CA 0.528 54.271 54.000 -0.428 0.000 0.865 19 D CB 0.545 41.025 40.800 -0.534 0.000 0.969 19 D HN 0.022 nan 8.370 nan 0.000 0.509 20 F N 0.369 120.325 119.950 0.009 0.000 2.564 20 F HA 0.307 4.813 4.527 -0.035 0.000 0.361 20 F C -1.848 173.983 175.800 0.051 0.000 1.161 20 F CA -2.021 55.980 58.000 0.002 0.000 1.198 20 F CB 1.775 40.743 39.000 -0.054 0.000 1.424 20 F HN -0.249 nan 8.300 nan 0.000 0.517 21 P HA -0.244 nan 4.420 nan 0.000 0.217 21 P C 2.013 179.396 177.300 0.138 0.000 1.148 21 P CA 1.194 64.372 63.100 0.130 0.000 0.834 21 P CB 0.311 32.053 31.700 0.071 0.000 0.783 22 I N -0.595 120.058 120.570 0.138 0.000 2.800 22 I HA -0.197 3.953 4.170 -0.033 0.000 0.266 22 I C 1.878 178.063 176.117 0.115 0.000 1.249 22 I CA 0.655 62.019 61.300 0.108 0.000 1.458 22 I CB -0.893 37.161 38.000 0.091 0.000 1.093 22 I HN -0.145 nan 8.210 nan 0.000 0.466 23 A N -0.088 122.830 122.820 0.162 0.000 1.986 23 A HA -0.242 4.058 4.320 -0.033 0.000 0.220 23 A C 2.160 179.808 177.584 0.106 0.000 1.171 23 A CA 1.732 53.869 52.037 0.167 0.000 0.640 23 A CB -0.508 18.652 19.000 0.266 0.000 0.811 23 A HN 0.518 nan 8.150 nan 0.000 0.451 24 K N -0.172 120.279 120.400 0.084 0.000 2.437 24 K HA 0.220 4.521 4.320 -0.033 0.000 0.205 24 K C 1.016 177.638 176.600 0.037 0.000 1.026 24 K CA 0.078 56.387 56.287 0.037 0.000 1.153 24 K CB 0.359 32.864 32.500 0.008 0.000 0.863 24 K HN 0.424 nan 8.250 nan 0.000 0.502 25 G N 1.119 109.951 108.800 0.053 0.000 2.647 25 G HA2 -0.087 3.853 3.960 -0.033 0.000 0.271 25 G HA3 -0.087 3.853 3.960 -0.033 0.000 0.271 25 G C 0.585 175.512 174.900 0.045 0.000 1.300 25 G CA -0.305 44.824 45.100 0.049 0.000 0.997 25 G HN 0.115 nan 8.290 nan 0.000 0.533 26 E N -0.515 119.713 120.200 0.046 0.000 2.318 26 E HA -0.030 4.300 4.350 -0.033 0.000 0.193 26 E C 1.389 178.030 176.600 0.067 0.000 0.998 26 E CA 0.434 56.863 56.400 0.048 0.000 0.859 26 E CB 0.211 29.937 29.700 0.042 0.000 0.812 26 E HN 0.664 nan 8.360 nan 0.000 0.492 27 R N 0.902 121.452 120.500 0.083 0.000 2.835 27 R HA 0.301 4.622 4.340 -0.033 0.000 0.290 27 R C -0.049 176.335 176.300 0.140 0.000 1.410 27 R CA -0.391 55.782 56.100 0.121 0.000 1.590 27 R CB 0.457 30.830 30.300 0.121 0.000 1.288 27 R HN -0.222 nan 8.270 nan 0.000 0.637 28 Q N 0.874 120.745 119.800 0.119 0.000 2.227 28 Q HA 0.413 4.734 4.340 -0.033 0.000 0.245 28 Q C -0.456 175.619 176.000 0.125 0.000 0.926 28 Q CA -0.250 55.622 55.803 0.114 0.000 0.895 28 Q CB 2.250 31.034 28.738 0.078 0.000 1.230 28 Q HN 0.369 nan 8.270 nan 0.000 0.450 29 S N 2.045 117.812 115.700 0.112 0.000 2.638 29 S HA 0.682 5.133 4.470 -0.033 0.000 0.302 29 S C -2.362 172.196 174.600 -0.070 0.000 1.096 29 S CA -1.132 57.070 58.200 0.003 0.000 0.953 29 S CB 2.049 65.228 63.200 -0.035 0.000 1.107 29 S HN 0.458 nan 8.310 nan 0.000 0.503 30 P HA 0.531 nan 4.420 nan 0.000 0.281 30 P C -1.010 176.078 177.300 -0.354 0.000 1.281 30 P CA -0.464 62.283 63.100 -0.588 0.000 0.811 30 P CB 0.815 32.001 31.700 -0.856 0.000 1.154 31 V N -3.715 115.960 119.914 -0.398 0.000 3.141 31 V HA 0.590 4.691 4.120 -0.033 0.000 0.312 31 V C -0.840 175.130 176.094 -0.206 0.000 1.157 31 V CA -1.076 61.060 62.300 -0.273 0.000 1.041 31 V CB 1.505 33.096 31.823 -0.387 0.000 1.071 31 V HN 0.449 nan 8.190 nan 0.000 0.441 32 D N 1.193 121.489 120.400 -0.173 0.000 2.225 32 D HA 0.389 5.009 4.640 -0.033 0.000 0.248 32 D C -0.296 175.887 176.300 -0.194 0.000 1.096 32 D CA -0.464 53.452 54.000 -0.140 0.000 0.863 32 D CB 1.008 41.739 40.800 -0.116 0.000 1.156 32 D HN 0.569 nan 8.370 nan 0.000 0.450 33 I N 3.623 124.061 120.570 -0.220 0.000 2.308 33 I HA 0.125 4.275 4.170 -0.033 0.000 0.293 33 I C 0.062 175.992 176.117 -0.311 0.000 1.078 33 I CA -0.340 60.742 61.300 -0.363 0.000 1.292 33 I CB 0.334 37.957 38.000 -0.627 0.000 1.423 33 I HN 0.480 nan 8.210 nan 0.000 0.493 34 D N 4.747 125.009 120.400 -0.230 0.000 2.411 34 D HA 0.120 4.740 4.640 -0.033 0.000 0.225 34 D C 1.542 177.756 176.300 -0.144 0.000 1.156 34 D CA -0.222 53.695 54.000 -0.138 0.000 0.874 34 D CB 1.082 41.842 40.800 -0.066 0.000 1.034 34 D HN 0.645 nan 8.370 nan 0.000 0.502 35 T N 1.086 115.535 114.554 -0.176 0.000 2.803 35 T HA -0.246 4.084 4.350 -0.033 0.000 0.269 35 T C 1.502 176.113 174.700 -0.149 0.000 1.052 35 T CA 1.095 63.110 62.100 -0.140 0.000 1.136 35 T CB -0.324 68.459 68.868 -0.142 0.000 0.864 35 T HN 0.508 nan 8.240 nan 0.000 0.467 36 H N 0.527 119.613 119.070 0.027 0.000 2.529 36 H HA 0.142 4.679 4.556 -0.033 0.000 0.277 36 H C 1.795 177.131 175.328 0.013 0.000 0.999 36 H CA 1.343 57.405 56.048 0.024 0.000 1.256 36 H CB -0.062 29.707 29.762 0.012 0.000 1.402 36 H HN 0.438 nan 8.280 nan 0.000 0.566 37 T N 0.089 114.694 114.554 0.085 0.000 3.014 37 T HA 0.259 4.589 4.350 -0.033 0.000 0.250 37 T C 1.059 175.777 174.700 0.029 0.000 1.060 37 T CA 0.126 62.254 62.100 0.047 0.000 1.040 37 T CB 0.165 69.046 68.868 0.022 0.000 0.971 37 T HN 0.311 nan 8.240 nan 0.000 0.497 38 A N 2.137 124.971 122.820 0.023 0.000 2.477 38 A HA 0.328 4.628 4.320 -0.033 0.000 0.246 38 A C 0.406 178.024 177.584 0.057 0.000 1.078 38 A CA 0.057 52.122 52.037 0.046 0.000 0.770 38 A CB 0.224 19.280 19.000 0.093 0.000 1.011 38 A HN 0.024 nan 8.150 nan 0.000 0.494 39 K N 2.404 122.836 120.400 0.053 0.000 2.267 39 K HA 0.111 4.412 4.320 -0.033 0.000 0.282 39 K C -0.964 175.648 176.600 0.021 0.000 1.078 39 K CA -0.148 56.164 56.287 0.041 0.000 0.903 39 K CB 0.585 33.100 32.500 0.026 0.000 1.111 39 K HN 0.688 nan 8.250 nan 0.000 0.475 40 Y N 3.246 123.493 120.300 -0.089 0.000 2.569 40 Y HA -0.020 4.510 4.550 -0.033 0.000 0.332 40 Y C -0.194 175.651 175.900 -0.090 0.000 1.120 40 Y CA 0.027 58.039 58.100 -0.148 0.000 1.416 40 Y CB 0.399 38.764 38.460 -0.159 0.000 1.210 40 Y HN 0.425 nan 8.280 nan 0.000 0.528 41 D N 9.140 129.111 120.400 -0.715 0.000 2.440 41 D HA 0.252 4.872 4.640 -0.033 0.000 0.239 41 D C -2.103 173.727 176.300 -0.784 0.000 1.084 41 D CA -2.306 51.355 54.000 -0.565 0.000 0.843 41 D CB 1.986 42.631 40.800 -0.260 0.000 1.097 41 D HN 0.397 nan 8.370 nan 0.000 0.531 42 P HA -0.053 nan 4.420 nan 0.000 0.233 42 P C 0.802 177.985 177.300 -0.195 0.000 1.167 42 P CA 0.354 63.200 63.100 -0.424 0.000 0.770 42 P CB 0.269 31.870 31.700 -0.164 0.000 0.837 43 S N -1.238 114.361 115.700 -0.169 0.000 2.593 43 S HA 0.100 4.550 4.470 -0.033 0.000 0.217 43 S C 0.907 175.468 174.600 -0.065 0.000 0.966 43 S CA -0.332 57.816 58.200 -0.087 0.000 0.914 43 S CB -0.921 62.242 63.200 -0.063 0.000 0.776 43 S HN 0.052 nan 8.310 nan 0.000 0.523 44 L N 1.684 122.852 121.223 -0.092 0.000 2.397 44 L HA 0.373 4.693 4.340 -0.033 0.000 0.271 44 L C 0.293 177.169 176.870 0.011 0.000 1.148 44 L CA -0.422 54.405 54.840 -0.021 0.000 0.825 44 L CB 0.660 42.696 42.059 -0.038 0.000 1.117 44 L HN 0.049 nan 8.230 nan 0.000 0.456 45 K N 3.731 124.165 120.400 0.057 0.000 2.106 45 K HA 0.431 4.731 4.320 -0.033 0.000 0.246 45 K C -2.278 174.386 176.600 0.107 0.000 0.987 45 K CA -1.435 54.882 56.287 0.050 0.000 0.904 45 K CB 0.543 33.056 32.500 0.021 0.000 1.071 45 K HN 0.260 nan 8.250 nan 0.000 0.453 46 P HA 0.102 nan 4.420 nan 0.000 0.274 46 P C -0.500 176.831 177.300 0.052 0.000 1.237 46 P CA -0.276 62.883 63.100 0.098 0.000 0.793 46 P CB 0.620 32.344 31.700 0.041 0.000 0.977 47 L N 1.033 122.279 121.223 0.039 0.000 2.439 47 L HA 0.183 4.504 4.340 -0.033 0.000 0.269 47 L C 1.065 177.867 176.870 -0.113 0.000 1.179 47 L CA 0.243 55.020 54.840 -0.106 0.000 0.828 47 L CB 0.623 42.579 42.059 -0.171 0.000 1.106 47 L HN 0.426 nan 8.230 nan 0.000 0.467 48 S N 2.404 118.012 115.700 -0.153 0.000 2.669 48 S HA 0.518 4.969 4.470 -0.033 0.000 0.315 48 S C -0.795 173.676 174.600 -0.214 0.000 1.106 48 S CA -0.618 57.494 58.200 -0.146 0.000 1.107 48 S CB 0.797 63.932 63.200 -0.108 0.000 0.990 48 S HN 0.272 nan 8.310 nan 0.000 0.471 49 V N 4.888 124.644 119.914 -0.263 0.000 2.350 49 V HA 0.489 4.589 4.120 -0.033 0.000 0.285 49 V C -0.226 175.640 176.094 -0.380 0.000 1.014 49 V CA -0.672 61.364 62.300 -0.441 0.000 0.831 49 V CB 1.446 32.922 31.823 -0.578 0.000 1.000 49 V HN 0.839 nan 8.190 nan 0.000 0.433 50 S N 5.049 120.583 115.700 -0.277 0.000 2.516 50 S HA 0.484 4.935 4.470 -0.033 0.000 0.268 50 S C -0.389 174.281 174.600 0.116 0.000 1.251 50 S CA -0.397 57.752 58.200 -0.085 0.000 1.153 50 S CB 0.213 63.397 63.200 -0.027 0.000 1.009 50 S HN 0.646 nan 8.310 nan 0.000 0.479 51 Y N 1.787 122.078 120.300 -0.015 0.000 2.660 51 Y HA 0.141 4.673 4.550 -0.030 0.000 0.254 51 Y C 1.679 177.586 175.900 0.012 0.000 1.176 51 Y CA -1.548 56.550 58.100 -0.004 0.000 1.195 51 Y CB -0.213 38.241 38.460 -0.010 0.000 1.190 51 Y HN 0.594 nan 8.280 nan 0.000 0.535 52 D N -0.799 119.688 120.400 0.145 0.000 2.224 52 D HA -0.135 4.485 4.640 -0.033 0.000 0.205 52 D C 0.729 177.077 176.300 0.081 0.000 0.965 52 D CA 1.043 55.095 54.000 0.087 0.000 0.852 52 D CB 0.136 40.965 40.800 0.048 0.000 0.947 52 D HN 0.216 nan 8.370 nan 0.000 0.494 53 Q N 0.451 120.305 119.800 0.090 0.000 2.201 53 Q HA 0.396 4.716 4.340 -0.033 0.000 0.236 53 Q C -0.049 176.013 176.000 0.102 0.000 0.857 53 Q CA -0.290 55.561 55.803 0.079 0.000 1.025 53 Q CB 0.953 29.729 28.738 0.063 0.000 1.124 53 Q HN 0.321 nan 8.270 nan 0.000 0.473 54 A N 1.004 123.900 122.820 0.127 0.000 2.450 54 A HA 0.341 4.642 4.320 -0.033 0.000 0.255 54 A C 0.067 177.792 177.584 0.234 0.000 1.096 54 A CA 0.278 52.423 52.037 0.180 0.000 0.778 54 A CB 0.297 19.390 19.000 0.154 0.000 1.031 54 A HN 0.087 nan 8.150 nan 0.000 0.494 55 T N 2.781 117.505 114.554 0.283 0.000 2.893 55 T HA 0.431 4.761 4.350 -0.033 0.000 0.324 55 T C 0.389 175.174 174.700 0.141 0.000 1.082 55 T CA -0.161 62.048 62.100 0.182 0.000 0.983 55 T CB 0.401 69.341 68.868 0.120 0.000 1.005 55 T HN 0.886 nan 8.240 nan 0.000 0.475 56 S N 3.100 118.775 115.700 -0.041 0.000 2.603 56 S HA 0.544 4.994 4.470 -0.033 0.000 0.268 56 S C 0.746 175.226 174.600 -0.201 0.000 1.317 56 S CA -0.760 57.160 58.200 -0.466 0.000 1.012 56 S CB 0.943 63.897 63.200 -0.411 0.000 0.926 56 S HN 0.588 nan 8.310 nan 0.000 0.539 57 L N -0.093 121.007 121.223 -0.204 0.000 2.678 57 L HA 0.492 4.813 4.340 -0.033 0.000 0.211 57 L C 0.973 177.826 176.870 -0.028 0.000 1.043 57 L CA -0.081 54.713 54.840 -0.076 0.000 0.881 57 L CB 0.291 42.321 42.059 -0.048 0.000 1.361 57 L HN 0.716 nan 8.230 nan 0.000 0.484 58 R N 0.114 120.581 120.500 -0.055 0.000 2.680 58 R HA 0.560 4.880 4.340 -0.033 0.000 0.269 58 R C -2.043 174.186 176.300 -0.118 0.000 1.026 58 R CA -0.559 55.519 56.100 -0.035 0.000 0.889 58 R CB 2.807 33.081 30.300 -0.044 0.000 1.241 58 R HN 0.008 nan 8.270 nan 0.000 0.463 59 I N 4.196 124.672 120.570 -0.158 0.000 2.465 59 I HA 0.503 4.653 4.170 -0.033 0.000 0.291 59 I C -1.719 174.310 176.117 -0.147 0.000 1.014 59 I CA -1.049 60.094 61.300 -0.262 0.000 1.093 59 I CB 1.673 39.334 38.000 -0.564 0.000 1.267 59 I HN 0.631 nan 8.210 nan 0.000 0.431 60 L N 7.777 128.953 121.223 -0.079 0.000 2.409 60 L HA 0.556 4.876 4.340 -0.033 0.000 0.262 60 L C -1.510 175.383 176.870 0.037 0.000 0.992 60 L CA -0.378 54.443 54.840 -0.031 0.000 0.817 60 L CB 1.935 43.978 42.059 -0.026 0.000 1.350 60 L HN 0.603 nan 8.230 nan 0.000 0.411 61 N N 2.509 121.226 118.700 0.029 0.000 2.439 61 N HA 0.206 4.927 4.740 -0.033 0.000 0.249 61 N C -0.348 175.187 175.510 0.043 0.000 1.003 61 N CA -0.261 52.834 53.050 0.074 0.000 0.942 61 N CB 0.797 39.308 38.487 0.039 0.000 1.115 61 N HN 0.810 nan 8.380 nan 0.000 0.505 62 N N 3.212 121.947 118.700 0.058 0.000 2.270 62 N HA 0.139 4.859 4.740 -0.033 0.000 0.198 62 N C 0.995 176.452 175.510 -0.088 0.000 1.117 62 N CA 0.433 53.494 53.050 0.019 0.000 0.845 62 N CB 0.006 38.536 38.487 0.071 0.000 0.980 62 N HN 0.674 nan 8.380 nan 0.000 0.486 63 G N -0.364 108.393 108.800 -0.072 0.000 2.195 63 G HA2 -0.315 3.626 3.960 -0.033 0.000 0.246 63 G HA3 -0.315 3.626 3.960 -0.033 0.000 0.246 63 G C 0.585 175.333 174.900 -0.254 0.000 0.984 63 G CA 0.578 45.569 45.100 -0.183 0.000 0.633 63 G HN 0.609 nan 8.290 nan 0.000 0.525 64 H N -0.392 118.787 119.070 0.181 0.000 3.091 64 H HA 0.674 5.243 4.556 0.020 0.000 0.249 64 H C 1.096 176.575 175.328 0.251 0.000 0.985 64 H CA 0.951 57.157 56.048 0.262 0.000 1.177 64 H CB 1.041 30.902 29.762 0.165 0.000 1.456 64 H HN 1.063 nan 8.280 nan 0.000 0.467 65 A N 0.422 123.380 122.820 0.229 0.000 2.457 65 A HA 0.462 4.763 4.320 -0.033 0.000 0.305 65 A C -1.865 175.831 177.584 0.187 0.000 1.110 65 A CA -0.803 51.308 52.037 0.124 0.000 0.616 65 A CB 0.180 19.142 19.000 -0.064 0.000 1.371 65 A HN 0.187 nan 8.150 nan 0.000 0.525 66 F N 0.286 120.333 119.950 0.161 0.000 2.508 66 F HA 0.871 5.366 4.527 -0.054 0.000 0.325 66 F C -0.488 175.334 175.800 0.037 0.000 1.090 66 F CA -1.008 57.014 58.000 0.037 0.000 0.945 66 F CB 1.406 40.370 39.000 -0.059 0.000 1.156 66 F HN 0.363 nan 8.300 nan 0.000 0.463 67 N N 1.567 120.332 118.700 0.109 0.000 2.335 67 N HA 0.607 5.327 4.740 -0.033 0.000 0.304 67 N C -1.528 173.909 175.510 -0.122 0.000 1.135 67 N CA -0.809 52.233 53.050 -0.014 0.000 0.817 67 N CB 2.469 40.950 38.487 -0.009 0.000 1.294 67 N HN 0.535 nan 8.380 nan 0.000 0.497 68 V N 1.182 120.880 119.914 -0.362 0.000 2.378 68 V HA 0.291 4.391 4.120 -0.033 0.000 0.288 68 V C -0.132 175.751 176.094 -0.351 0.000 1.016 68 V CA -0.650 61.330 62.300 -0.533 0.000 0.840 68 V CB 1.096 32.281 31.823 -1.065 0.000 0.994 68 V HN 0.543 nan 8.190 nan 0.000 0.431 69 E N 4.225 124.276 120.200 -0.248 0.000 2.231 69 E HA 0.620 4.951 4.350 -0.033 0.000 0.277 69 E C -1.432 175.069 176.600 -0.165 0.000 0.999 69 E CA -0.393 55.956 56.400 -0.085 0.000 0.827 69 E CB 1.863 31.529 29.700 -0.058 0.000 1.101 69 E HN 0.467 nan 8.360 nan 0.000 0.393 70 F N 0.597 120.543 119.950 -0.007 0.000 2.561 70 F HA 0.144 4.652 4.527 -0.033 0.000 0.321 70 F C 0.347 176.175 175.800 0.046 0.000 1.065 70 F CA -1.120 56.898 58.000 0.030 0.000 0.934 70 F CB 1.258 40.273 39.000 0.025 0.000 1.215 70 F HN 0.304 nan 8.300 nan 0.000 0.471 71 D N 2.131 122.673 120.400 0.236 0.000 2.348 71 D HA 0.003 4.623 4.640 -0.033 0.000 0.259 71 D C 0.048 176.464 176.300 0.194 0.000 1.296 71 D CA 0.082 54.182 54.000 0.167 0.000 0.931 71 D CB 0.294 41.169 40.800 0.125 0.000 1.067 71 D HN 0.568 nan 8.370 nan 0.000 0.503 72 D N 1.279 121.806 120.400 0.213 0.000 2.491 72 D HA -0.068 4.552 4.640 -0.033 0.000 0.228 72 D C 0.875 177.331 176.300 0.260 0.000 1.183 72 D CA -0.242 53.910 54.000 0.254 0.000 0.827 72 D CB -0.268 40.778 40.800 0.409 0.000 0.989 72 D HN 0.201 nan 8.370 nan 0.000 0.494 73 S N -1.185 114.624 115.700 0.182 0.000 2.562 73 S HA 0.038 4.488 4.470 -0.033 0.000 0.221 73 S C 0.673 175.350 174.600 0.128 0.000 0.975 73 S CA -0.003 58.294 58.200 0.161 0.000 0.918 73 S CB -0.047 63.222 63.200 0.114 0.000 0.772 73 S HN 0.308 nan 8.310 nan 0.000 0.531 74 Q N -0.136 119.728 119.800 0.106 0.000 2.565 74 Q HA 0.343 4.664 4.340 -0.033 0.000 0.294 74 Q C -1.810 174.214 176.000 0.040 0.000 1.005 74 Q CA -0.927 54.915 55.803 0.065 0.000 0.771 74 Q CB 1.071 29.843 28.738 0.057 0.000 1.486 74 Q HN 0.030 nan 8.270 nan 0.000 0.422 75 D N 1.594 122.002 120.400 0.013 0.000 2.671 75 D HA 0.049 4.669 4.640 -0.033 0.000 0.228 75 D C 0.148 176.462 176.300 0.023 0.000 1.102 75 D CA 0.506 54.503 54.000 -0.005 0.000 1.044 75 D CB 0.367 41.153 40.800 -0.024 0.000 1.113 75 D HN 0.305 nan 8.370 nan 0.000 0.480 76 K N 0.134 120.560 120.400 0.044 0.000 2.242 76 K HA 0.187 4.487 4.320 -0.033 0.000 0.200 76 K C 0.600 177.250 176.600 0.084 0.000 1.050 76 K CA 0.365 56.691 56.287 0.065 0.000 0.981 76 K CB 0.738 33.287 32.500 0.083 0.000 0.795 76 K HN 0.131 nan 8.250 nan 0.000 0.477 77 A N 1.471 124.343 122.820 0.087 0.000 2.599 77 A HA 0.440 4.740 4.320 -0.033 0.000 0.281 77 A C -0.592 177.118 177.584 0.211 0.000 1.137 77 A CA -0.784 51.356 52.037 0.172 0.000 0.767 77 A CB 0.658 19.653 19.000 -0.009 0.000 1.266 77 A HN -0.012 nan 8.150 nan 0.000 0.420 78 V N 0.085 120.125 119.914 0.209 0.000 3.158 78 V HA 0.964 5.064 4.120 -0.033 0.000 0.315 78 V C -0.767 175.358 176.094 0.052 0.000 1.148 78 V CA -1.086 61.297 62.300 0.138 0.000 1.042 78 V CB 1.801 33.639 31.823 0.024 0.000 1.101 78 V HN 1.108 nan 8.190 nan 0.000 0.448 79 L N 1.324 122.515 121.223 -0.054 0.000 2.436 79 L HA 0.817 5.137 4.340 -0.033 0.000 0.268 79 L C -0.576 176.198 176.870 -0.160 0.000 0.974 79 L CA -0.005 54.691 54.840 -0.240 0.000 0.826 79 L CB 1.594 43.301 42.059 -0.586 0.000 1.291 79 L HN 1.069 nan 8.230 nan 0.000 0.406 80 K N 2.905 123.208 120.400 -0.162 0.000 2.466 80 K HA 0.803 5.103 4.320 -0.033 0.000 0.277 80 K C -0.247 176.275 176.600 -0.130 0.000 1.039 80 K CA -0.182 56.045 56.287 -0.099 0.000 0.904 80 K CB 1.909 34.370 32.500 -0.064 0.000 1.506 80 K HN 0.974 nan 8.250 nan 0.000 0.441 81 G N 0.104 108.851 108.800 -0.088 0.000 2.642 81 G HA2 0.098 4.038 3.960 -0.033 0.000 0.231 81 G HA3 0.098 4.038 3.960 -0.033 0.000 0.231 81 G C 0.521 175.354 174.900 -0.111 0.000 1.338 81 G CA 0.101 45.153 45.100 -0.080 0.000 0.883 81 G HN 1.575 nan 8.290 nan 0.000 0.570 82 G N -0.916 107.845 108.800 -0.064 0.000 2.583 82 G HA2 -0.038 3.902 3.960 -0.033 0.000 0.292 82 G HA3 -0.038 3.902 3.960 -0.033 0.000 0.292 82 G C -0.437 174.462 174.900 -0.000 0.000 1.203 82 G CA 1.589 46.659 45.100 -0.050 0.000 0.987 82 G HN 1.606 nan 8.290 nan 0.000 0.554 83 P HA 0.283 nan 4.420 nan 0.000 0.261 83 P C 0.666 177.942 177.300 -0.040 0.000 1.268 83 P CA 0.159 63.257 63.100 -0.004 0.000 0.833 83 P CB 0.012 31.726 31.700 0.023 0.000 1.231 84 L N 0.047 121.221 121.223 -0.083 0.000 2.421 84 L HA 0.455 4.776 4.340 -0.033 0.000 0.263 84 L C 0.354 177.246 176.870 0.036 0.000 1.122 84 L CA -0.342 54.475 54.840 -0.038 0.000 0.804 84 L CB 0.453 42.431 42.059 -0.136 0.000 1.150 84 L HN -0.232 nan 8.230 nan 0.000 0.457 85 D N 1.114 121.580 120.400 0.110 0.000 2.593 85 D HA 0.558 5.178 4.640 -0.033 0.000 0.251 85 D C 0.143 176.478 176.300 0.057 0.000 1.140 85 D CA 0.371 54.406 54.000 0.058 0.000 0.855 85 D CB 2.124 42.943 40.800 0.032 0.000 1.267 85 D HN 0.780 nan 8.370 nan 0.000 0.532 86 G N 1.708 110.508 108.800 0.000 0.000 2.631 86 G HA2 -0.136 3.804 3.960 -0.033 0.000 0.504 86 G HA3 -0.136 3.804 3.960 -0.033 0.000 0.504 86 G C -0.611 174.264 174.900 -0.041 0.000 1.306 86 G CA -0.881 44.173 45.100 -0.076 0.000 0.897 86 G HN 0.414 nan 8.290 nan 0.000 0.520 87 T N 0.729 115.196 114.554 -0.146 0.000 2.824 87 T HA 0.632 4.962 4.350 -0.033 0.000 0.280 87 T C -1.034 173.534 174.700 -0.220 0.000 0.995 87 T CA 0.005 62.043 62.100 -0.103 0.000 1.009 87 T CB 1.219 70.011 68.868 -0.128 0.000 0.955 87 T HN 0.496 nan 8.240 nan 0.000 0.452 88 Y N 1.616 121.801 120.300 -0.192 0.000 2.341 88 Y HA 0.479 5.009 4.550 -0.034 0.000 0.338 88 Y C 0.808 176.600 175.900 -0.181 0.000 0.965 88 Y CA -1.067 56.906 58.100 -0.213 0.000 1.108 88 Y CB 1.282 39.663 38.460 -0.131 0.000 1.180 88 Y HN 0.352 nan 8.280 nan 0.000 0.458 89 R N 2.519 122.831 120.500 -0.314 0.000 2.349 89 R HA 0.386 4.706 4.340 -0.033 0.000 0.299 89 R C -0.980 175.252 176.300 -0.114 0.000 1.027 89 R CA -1.116 54.828 56.100 -0.260 0.000 0.958 89 R CB 1.174 31.157 30.300 -0.528 0.000 1.047 89 R HN 0.541 nan 8.270 nan 0.000 0.468 90 L N 4.138 125.321 121.223 -0.066 0.000 2.410 90 L HA 0.116 4.436 4.340 -0.033 0.000 0.273 90 L C 0.479 177.277 176.870 -0.120 0.000 1.144 90 L CA 0.817 55.425 54.840 -0.386 0.000 0.863 90 L CB 0.546 42.264 42.059 -0.568 0.000 1.140 90 L HN 0.793 nan 8.230 nan 0.000 0.463 91 I N 2.497 123.066 120.570 -0.001 0.000 3.883 91 I HA 0.185 4.335 4.170 -0.033 0.000 0.305 91 I C -0.347 175.869 176.117 0.164 0.000 1.247 91 I CA 0.033 61.440 61.300 0.179 0.000 1.350 91 I CB 0.287 38.468 38.000 0.302 0.000 1.194 91 I HN 0.907 nan 8.210 nan 0.000 0.441 92 Q N 0.435 120.300 119.800 0.108 0.000 2.702 92 Q HA 0.369 4.690 4.340 -0.033 0.000 0.289 92 Q C -1.359 174.746 176.000 0.174 0.000 0.923 92 Q CA -0.809 55.096 55.803 0.171 0.000 0.787 92 Q CB 1.303 30.093 28.738 0.086 0.000 1.476 92 Q HN 0.128 nan 8.270 nan 0.000 0.402 93 F N -0.905 119.129 119.950 0.139 0.000 2.588 93 F HA 0.903 5.414 4.527 -0.026 0.000 0.310 93 F C -0.971 174.792 175.800 -0.063 0.000 1.082 93 F CA -0.583 57.393 58.000 -0.040 0.000 0.929 93 F CB 1.893 40.847 39.000 -0.076 0.000 1.254 93 F HN 0.859 nan 8.300 nan 0.000 0.455 94 H N 0.039 119.161 119.070 0.086 0.000 2.966 94 H HA 0.666 5.205 4.556 -0.027 0.000 0.330 94 H C -2.205 172.945 175.328 -0.297 0.000 1.292 94 H CA -1.127 54.838 56.048 -0.139 0.000 1.127 94 H CB 1.999 31.672 29.762 -0.148 0.000 1.863 94 H HN 0.642 nan 8.280 nan 0.000 0.543 95 F N -0.126 119.749 119.950 -0.124 0.000 2.593 95 F HA 0.455 4.958 4.527 -0.039 0.000 0.320 95 F C 0.155 175.954 175.800 -0.001 0.000 1.060 95 F CA -0.667 57.349 58.000 0.026 0.000 0.940 95 F CB 1.906 40.995 39.000 0.148 0.000 1.268 95 F HN 0.417 nan 8.300 nan 0.000 0.475 96 H N 0.381 119.741 119.070 0.484 0.000 2.589 96 H HA 0.364 4.903 4.556 -0.028 0.000 0.351 96 H C -1.439 174.173 175.328 0.473 0.000 1.074 96 H CA -0.874 55.326 56.048 0.253 0.000 1.203 96 H CB 2.082 31.955 29.762 0.185 0.000 1.558 96 H HN 0.825 nan 8.280 nan 0.000 0.522 97 W N 1.674 123.204 121.300 0.382 0.000 2.988 97 W HA 0.683 5.313 4.660 -0.049 0.000 0.355 97 W C -0.958 175.776 176.519 0.358 0.000 1.233 97 W CA -1.292 56.254 57.345 0.335 0.000 1.176 97 W CB 0.559 30.248 29.460 0.382 0.000 1.477 97 W HN 0.701 nan 8.180 nan 0.000 0.582 98 G N -0.287 108.827 108.800 0.523 0.000 2.735 98 G HA2 0.440 4.381 3.960 -0.033 0.000 0.301 98 G HA3 0.440 4.381 3.960 -0.033 0.000 0.301 98 G C 0.179 175.327 174.900 0.414 0.000 1.279 98 G CA -0.457 44.915 45.100 0.452 0.000 1.019 98 G HN 0.917 nan 8.290 nan 0.000 0.497 99 S N -1.372 114.522 115.700 0.323 0.000 2.489 99 S HA 0.222 4.672 4.470 -0.033 0.000 0.228 99 S C 0.695 175.406 174.600 0.185 0.000 0.995 99 S CA 0.282 58.625 58.200 0.239 0.000 0.934 99 S CB -0.334 62.980 63.200 0.190 0.000 0.771 99 S HN 0.321 nan 8.310 nan 0.000 0.522 100 L N 0.711 122.042 121.223 0.179 0.000 2.376 100 L HA 0.485 4.805 4.340 -0.033 0.000 0.258 100 L C -0.101 176.833 176.870 0.106 0.000 1.013 100 L CA -0.902 54.009 54.840 0.120 0.000 0.822 100 L CB 1.502 43.620 42.059 0.099 0.000 1.388 100 L HN -0.202 nan 8.230 nan 0.000 0.413 101 D N 1.308 121.749 120.400 0.069 0.000 2.309 101 D HA -0.076 4.544 4.640 -0.033 0.000 0.212 101 D C 1.591 177.907 176.300 0.026 0.000 0.968 101 D CA 1.153 55.184 54.000 0.053 0.000 0.882 101 D CB 0.128 40.947 40.800 0.032 0.000 0.918 101 D HN 0.812 nan 8.370 nan 0.000 0.503 102 G N 0.049 108.855 108.800 0.010 0.000 3.233 102 G HA2 0.079 4.019 3.960 -0.033 0.000 0.227 102 G HA3 0.079 4.019 3.960 -0.033 0.000 0.227 102 G C 0.323 175.179 174.900 -0.074 0.000 1.175 102 G CA -0.179 44.899 45.100 -0.037 0.000 0.781 102 G HN 0.325 nan 8.290 nan 0.000 0.542 103 Q N -3.257 116.506 119.800 -0.062 0.000 2.575 103 Q HA 0.601 4.921 4.340 -0.033 0.000 0.290 103 Q C 0.084 175.958 176.000 -0.210 0.000 0.963 103 Q CA -0.533 55.144 55.803 -0.211 0.000 0.783 103 Q CB 1.411 30.088 28.738 -0.101 0.000 1.467 103 Q HN 0.413 nan 8.270 nan 0.000 0.402 104 G N 0.636 109.059 108.800 -0.628 0.000 3.345 104 G HA2 -0.170 3.770 3.960 -0.033 0.000 0.199 104 G HA3 -0.170 3.770 3.960 -0.033 0.000 0.199 104 G C 0.093 174.821 174.900 -0.286 0.000 1.057 104 G CA 0.065 44.951 45.100 -0.357 0.000 0.865 104 G HN 1.190 nan 8.290 nan 0.000 0.449 105 S N 0.613 116.213 115.700 -0.165 0.000 2.593 105 S HA 0.572 5.022 4.470 -0.033 0.000 0.269 105 S C 0.872 175.446 174.600 -0.044 0.000 1.334 105 S CA 0.666 58.925 58.200 0.098 0.000 1.015 105 S CB 1.927 65.328 63.200 0.335 0.000 0.912 105 S HN 0.380 nan 8.310 nan 0.000 0.541 106 E N 0.722 121.006 120.200 0.139 0.000 2.079 106 E HA 0.035 4.366 4.350 -0.033 0.000 0.191 106 E C -0.035 176.549 176.600 -0.026 0.000 0.961 106 E CA 0.569 57.000 56.400 0.051 0.000 0.823 106 E CB -0.184 29.516 29.700 -0.000 0.000 0.789 106 E HN 0.771 nan 8.360 nan 0.000 0.459 107 H N 0.538 119.698 119.070 0.150 0.000 2.547 107 H HA 0.189 4.725 4.556 -0.033 0.000 0.362 107 H C 0.035 175.469 175.328 0.175 0.000 1.181 107 H CA 0.353 56.484 56.048 0.138 0.000 1.376 107 H CB 1.055 30.944 29.762 0.211 0.000 1.488 107 H HN 0.003 nan 8.280 nan 0.000 0.583 108 T N -1.252 113.390 114.554 0.148 0.000 2.906 108 T HA 0.613 4.943 4.350 -0.033 0.000 0.295 108 T C -0.977 173.682 174.700 -0.069 0.000 1.075 108 T CA -1.014 61.070 62.100 -0.028 0.000 1.005 108 T CB 1.199 70.010 68.868 -0.095 0.000 1.136 108 T HN 0.279 nan 8.240 nan 0.000 0.498 109 V N 2.156 121.976 119.914 -0.156 0.000 2.407 109 V HA 0.377 4.478 4.120 -0.033 0.000 0.291 109 V C -0.403 175.602 176.094 -0.148 0.000 1.018 109 V CA -0.669 61.525 62.300 -0.178 0.000 0.842 109 V CB 0.908 32.665 31.823 -0.109 0.000 0.996 109 V HN 1.113 nan 8.190 nan 0.000 0.426 110 D N 4.276 124.593 120.400 -0.138 0.000 2.811 110 D HA -0.186 4.434 4.640 -0.033 0.000 0.231 110 D C 1.018 177.265 176.300 -0.087 0.000 1.157 110 D CA 1.058 55.007 54.000 -0.085 0.000 0.716 110 D CB -0.487 40.283 40.800 -0.049 0.000 1.077 110 D HN 0.846 nan 8.370 nan 0.000 0.428 111 K N -2.707 117.630 120.400 -0.106 0.000 3.553 111 K HA -0.246 4.054 4.320 -0.033 0.000 0.303 111 K C 0.511 177.027 176.600 -0.140 0.000 1.327 111 K CA 1.276 57.500 56.287 -0.104 0.000 0.983 111 K CB -1.467 30.988 32.500 -0.075 0.000 1.275 111 K HN 0.578 nan 8.250 nan 0.000 0.453 112 K N 2.423 122.710 120.400 -0.187 0.000 2.297 112 K HA 0.189 4.489 4.320 -0.033 0.000 0.286 112 K C -0.435 175.946 176.600 -0.365 0.000 1.053 112 K CA -0.157 55.962 56.287 -0.280 0.000 0.940 112 K CB 0.636 32.933 32.500 -0.338 0.000 1.019 112 K HN -0.035 nan 8.250 nan 0.000 0.475 113 K N 3.302 123.492 120.400 -0.350 0.000 2.130 113 K HA 0.203 4.504 4.320 -0.033 0.000 0.268 113 K C -0.866 175.492 176.600 -0.403 0.000 0.983 113 K CA -0.662 55.428 56.287 -0.329 0.000 0.893 113 K CB 0.914 33.234 32.500 -0.300 0.000 1.066 113 K HN 0.398 nan 8.250 nan 0.000 0.450 114 Y N -0.207 119.972 120.300 -0.201 0.000 2.480 114 Y HA 0.214 4.744 4.550 -0.034 0.000 0.323 114 Y C 1.354 177.239 175.900 -0.025 0.000 1.267 114 Y CA -0.169 57.867 58.100 -0.107 0.000 1.336 114 Y CB 1.100 39.511 38.460 -0.082 0.000 1.361 114 Y HN 0.739 nan 8.280 nan 0.000 0.518 115 A N 0.565 123.522 122.820 0.228 0.000 2.067 115 A HA 0.391 4.691 4.320 -0.033 0.000 0.219 115 A C 0.708 178.444 177.584 0.253 0.000 1.158 115 A CA 1.578 53.720 52.037 0.174 0.000 0.661 115 A CB -0.553 18.532 19.000 0.142 0.000 0.801 115 A HN 0.754 nan 8.150 nan 0.000 0.452 116 A N -1.757 121.264 122.820 0.335 0.000 2.540 116 A HA 0.657 4.957 4.320 -0.033 0.000 0.291 116 A C -1.102 176.765 177.584 0.472 0.000 1.083 116 A CA -0.246 52.059 52.037 0.448 0.000 0.650 116 A CB 0.608 19.929 19.000 0.535 0.000 1.292 116 A HN 0.201 nan 8.150 nan 0.000 0.435 117 E N -0.157 120.341 120.200 0.497 0.000 2.290 117 E HA 0.518 4.848 4.350 -0.033 0.000 0.274 117 E C -2.012 174.732 176.600 0.239 0.000 0.889 117 E CA -0.631 55.993 56.400 0.373 0.000 0.760 117 E CB 1.820 31.733 29.700 0.355 0.000 1.206 117 E HN 0.790 nan 8.360 nan 0.000 0.419 118 L N 4.490 125.773 121.223 0.100 0.000 2.289 118 L HA 0.434 4.754 4.340 -0.033 0.000 0.285 118 L C -1.448 175.404 176.870 -0.031 0.000 1.049 118 L CA -0.088 54.609 54.840 -0.238 0.000 0.804 118 L CB 1.033 42.886 42.059 -0.344 0.000 1.195 118 L HN 0.624 nan 8.230 nan 0.000 0.428 119 H N 5.606 124.521 119.070 -0.258 0.000 2.708 119 H HA 0.435 4.971 4.556 -0.033 0.000 0.320 119 H C -1.070 174.122 175.328 -0.227 0.000 0.991 119 H CA -0.873 55.063 56.048 -0.186 0.000 1.243 119 H CB 1.380 31.018 29.762 -0.207 0.000 1.446 119 H HN 0.477 nan 8.280 nan 0.000 0.502 120 L N 4.701 125.946 121.223 0.036 0.000 2.259 120 L HA 0.208 4.529 4.340 -0.033 0.000 0.288 120 L C -0.328 176.554 176.870 0.021 0.000 1.051 120 L CA -0.567 54.298 54.840 0.041 0.000 0.824 120 L CB 1.017 43.150 42.059 0.123 0.000 1.206 120 L HN 0.375 nan 8.230 nan 0.000 0.429 121 V N 2.973 122.867 119.914 -0.034 0.000 2.432 121 V HA 0.323 4.423 4.120 -0.033 0.000 0.275 121 V C -0.353 175.672 176.094 -0.116 0.000 1.043 121 V CA -0.558 61.760 62.300 0.030 0.000 0.925 121 V CB 0.743 32.674 31.823 0.181 0.000 0.985 121 V HN 0.627 nan 8.190 nan 0.000 0.466 122 H N 3.310 122.466 119.070 0.143 0.000 2.768 122 H HA 0.661 5.199 4.556 -0.030 0.000 0.371 122 H C -0.784 174.764 175.328 0.366 0.000 1.151 122 H CA -0.620 55.536 56.048 0.181 0.000 1.165 122 H CB 1.721 31.521 29.762 0.063 0.000 1.722 122 H HN 0.792 nan 8.280 nan 0.000 0.543 123 W N 1.134 122.683 121.300 0.414 0.000 2.844 123 W HA 0.425 5.066 4.660 -0.033 0.000 0.340 123 W C -0.757 175.838 176.519 0.127 0.000 1.093 123 W CA -0.941 56.591 57.345 0.312 0.000 1.212 123 W CB 0.924 30.517 29.460 0.222 0.000 1.422 123 W HN 0.447 nan 8.180 nan 0.000 0.515 124 N N 3.286 121.980 118.700 -0.009 0.000 2.429 124 N HA -0.023 4.698 4.740 -0.033 0.000 0.271 124 N C 0.738 176.060 175.510 -0.313 0.000 1.272 124 N CA 0.685 53.319 53.050 -0.693 0.000 0.921 124 N CB 0.837 39.047 38.487 -0.461 0.000 1.128 124 N HN 0.532 nan 8.380 nan 0.000 0.481 128 Y N 1.500 121.857 120.300 0.096 0.000 2.466 128 Y HA 0.335 4.865 4.550 -0.033 0.000 0.272 128 Y C 1.857 177.837 175.900 0.133 0.000 1.169 128 Y CA 0.820 58.984 58.100 0.106 0.000 1.285 128 Y CB 0.972 39.479 38.460 0.078 0.000 1.078 128 Y HN 0.483 nan 8.280 nan 0.000 0.523 129 G N 0.602 109.602 108.800 0.334 0.000 2.900 129 G HA2 -0.339 3.601 3.960 -0.033 0.000 0.223 129 G HA3 -0.339 3.601 3.960 -0.033 0.000 0.223 129 G C -0.057 174.932 174.900 0.148 0.000 1.293 129 G CA 0.541 45.788 45.100 0.245 0.000 0.792 129 G HN 0.511 nan 8.290 nan 0.000 0.527 130 D N -1.887 118.416 120.400 -0.162 0.000 2.596 130 D HA 0.603 5.223 4.640 -0.033 0.000 0.262 130 D C 0.619 176.385 176.300 -0.891 0.000 1.210 130 D CA -0.353 53.251 54.000 -0.659 0.000 0.873 130 D CB 0.179 40.815 40.800 -0.272 0.000 1.408 130 D HN 0.232 nan 8.370 nan 0.000 0.441 131 F N 0.802 120.021 119.950 -1.217 0.000 2.126 131 F HA 0.050 4.561 4.527 -0.027 0.000 0.299 131 F C 2.249 177.833 175.800 -0.361 0.000 1.096 131 F CA 2.403 59.897 58.000 -0.843 0.000 1.255 131 F CB -0.419 38.191 39.000 -0.651 0.000 0.997 131 F HN 0.535 nan 8.300 nan 0.000 0.479 132 G N 0.396 109.134 108.800 -0.102 0.000 2.469 132 G HA2 -0.270 3.670 3.960 -0.033 0.000 0.220 132 G HA3 -0.270 3.670 3.960 -0.033 0.000 0.220 132 G C 1.759 176.557 174.900 -0.170 0.000 1.136 132 G CA 0.863 45.910 45.100 -0.087 0.000 0.759 132 G HN 0.189 nan 8.290 nan 0.000 0.562 133 K N 0.836 121.136 120.400 -0.167 0.000 2.103 133 K HA 0.161 4.462 4.320 -0.033 0.000 0.204 133 K C 2.853 179.297 176.600 -0.259 0.000 1.052 133 K CA 1.022 57.221 56.287 -0.147 0.000 0.945 133 K CB -0.776 31.701 32.500 -0.038 0.000 0.722 133 K HN 0.262 nan 8.250 nan 0.000 0.443 134 A N 1.495 124.165 122.820 -0.251 0.000 1.972 134 A HA -0.119 4.181 4.320 -0.033 0.000 0.219 134 A C 2.103 179.464 177.584 -0.372 0.000 1.169 134 A CA 1.719 53.586 52.037 -0.285 0.000 0.635 134 A CB -0.743 18.254 19.000 -0.005 0.000 0.810 134 A HN 0.166 nan 8.150 nan 0.000 0.446 135 V N -2.881 116.782 119.914 -0.419 0.000 3.541 135 V HA -0.040 4.060 4.120 -0.033 0.000 0.272 135 V C 1.194 177.154 176.094 -0.222 0.000 1.215 135 V CA 1.729 63.831 62.300 -0.330 0.000 1.176 135 V CB -0.925 30.705 31.823 -0.321 0.000 0.854 135 V HN 0.618 nan 8.190 nan 0.000 0.496 136 Q N -0.346 119.303 119.800 -0.251 0.000 2.217 136 Q HA 0.279 4.599 4.340 -0.033 0.000 0.217 136 Q C 0.009 175.875 176.000 -0.224 0.000 0.844 136 Q CA -0.072 55.614 55.803 -0.195 0.000 0.957 136 Q CB 0.631 29.268 28.738 -0.169 0.000 1.127 136 Q HN 0.650 nan 8.270 nan 0.000 0.503 137 Q N 0.646 120.256 119.800 -0.318 0.000 2.306 137 Q HA 0.219 4.539 4.340 -0.033 0.000 0.265 137 Q C -1.949 173.959 176.000 -0.153 0.000 1.022 137 Q CA -2.126 53.490 55.803 -0.312 0.000 0.853 137 Q CB 1.208 29.527 28.738 -0.698 0.000 1.327 137 Q HN -0.069 nan 8.270 nan 0.000 0.449 138 P HA -0.140 nan 4.420 nan 0.000 0.222 138 P C -0.095 177.219 177.300 0.023 0.000 1.147 138 P CA 1.286 64.378 63.100 -0.013 0.000 0.790 138 P CB 0.360 32.065 31.700 0.010 0.000 0.780 139 D N -1.582 118.858 120.400 0.067 0.000 2.788 139 D HA 0.206 4.826 4.640 -0.033 0.000 0.289 139 D C 1.482 177.942 176.300 0.266 0.000 1.340 139 D CA -0.656 53.437 54.000 0.155 0.000 0.831 139 D CB -0.780 40.130 40.800 0.184 0.000 1.103 139 D HN -0.006 nan 8.370 nan 0.000 0.476 140 G N -0.005 108.874 108.800 0.132 0.000 2.494 140 G HA2 0.180 4.120 3.960 -0.033 0.000 0.216 140 G HA3 0.180 4.120 3.960 -0.033 0.000 0.216 140 G C 0.500 175.562 174.900 0.270 0.000 1.140 140 G CA 0.217 45.410 45.100 0.155 0.000 0.801 140 G HN 0.307 nan 8.290 nan 0.000 0.536 141 L N -0.311 121.023 121.223 0.185 0.000 2.354 141 L HA 0.757 5.077 4.340 -0.033 0.000 0.264 141 L C -0.755 176.088 176.870 -0.046 0.000 1.008 141 L CA -1.177 53.760 54.840 0.161 0.000 0.819 141 L CB 2.515 44.579 42.059 0.007 0.000 1.339 141 L HN -0.004 nan 8.230 nan 0.000 0.420 142 A N 1.967 124.692 122.820 -0.158 0.000 2.385 142 A HA 0.737 5.037 4.320 -0.033 0.000 0.290 142 A C -1.122 176.275 177.584 -0.311 0.000 1.094 142 A CA -0.428 51.339 52.037 -0.450 0.000 0.729 142 A CB 1.486 19.956 19.000 -0.884 0.000 1.194 142 A HN 0.335 nan 8.150 nan 0.000 0.442 143 V N 3.164 122.757 119.914 -0.536 0.000 2.459 143 V HA 0.425 4.526 4.120 -0.033 0.000 0.295 143 V C -0.423 175.480 176.094 -0.319 0.000 1.029 143 V CA -0.561 61.451 62.300 -0.479 0.000 0.874 143 V CB 1.480 32.691 31.823 -1.020 0.000 0.985 143 V HN 0.809 nan 8.190 nan 0.000 0.438 144 L N 4.501 125.668 121.223 -0.093 0.000 2.265 144 L HA 0.778 5.098 4.340 -0.033 0.000 0.288 144 L C 0.602 177.504 176.870 0.053 0.000 1.058 144 L CA 0.510 55.325 54.840 -0.042 0.000 0.809 144 L CB 0.999 43.048 42.059 -0.017 0.000 1.179 144 L HN 0.756 nan 8.230 nan 0.000 0.429 145 G N 6.134 114.989 108.800 0.091 0.000 2.372 145 G HA2 0.650 4.591 3.960 -0.033 0.000 0.323 145 G HA3 0.650 4.591 3.960 -0.033 0.000 0.323 145 G C -0.990 173.855 174.900 -0.091 0.000 1.152 145 G CA -0.392 44.791 45.100 0.139 0.000 0.906 145 G HN 0.553 nan 8.290 nan 0.000 0.460 146 I N 1.608 122.127 120.570 -0.087 0.000 2.499 146 I HA 0.326 4.476 4.170 -0.033 0.000 0.288 146 I C -0.818 175.243 176.117 -0.093 0.000 1.048 146 I CA -0.661 60.559 61.300 -0.134 0.000 1.062 146 I CB 2.077 40.058 38.000 -0.032 0.000 1.238 146 I HN 0.256 nan 8.210 nan 0.000 0.426 147 F N 5.942 125.885 119.950 -0.011 0.000 2.389 147 F HA 0.425 4.932 4.527 -0.034 0.000 0.337 147 F C -0.077 175.679 175.800 -0.074 0.000 1.112 147 F CA -0.469 57.464 58.000 -0.112 0.000 1.192 147 F CB 0.616 39.251 39.000 -0.608 0.000 1.185 147 F HN 0.136 nan 8.300 nan 0.000 0.552 148 L N 2.943 124.319 121.223 0.256 0.000 2.341 148 L HA 0.445 4.766 4.340 -0.033 0.000 0.278 148 L C -0.415 176.584 176.870 0.214 0.000 1.005 148 L CA -0.753 54.212 54.840 0.208 0.000 0.818 148 L CB 1.759 43.973 42.059 0.257 0.000 1.259 148 L HN 0.596 nan 8.230 nan 0.000 0.418 149 K N 2.028 122.530 120.400 0.171 0.000 2.259 149 K HA 0.751 5.052 4.320 -0.033 0.000 0.249 149 K C -1.086 175.581 176.600 0.110 0.000 0.942 149 K CA -0.893 55.519 56.287 0.208 0.000 0.816 149 K CB 2.038 34.691 32.500 0.255 0.000 1.155 149 K HN 0.161 nan 8.250 nan 0.000 0.428 150 V N 2.363 122.327 119.914 0.083 0.000 2.470 150 V HA 0.388 4.488 4.120 -0.033 0.000 0.276 150 V C 0.604 176.718 176.094 0.032 0.000 1.040 150 V CA 1.031 63.351 62.300 0.035 0.000 1.008 150 V CB 0.325 32.158 31.823 0.017 0.000 0.990 150 V HN 1.086 nan 8.190 nan 0.000 0.477 151 G N 3.925 112.736 108.800 0.018 0.000 3.078 151 G HA2 0.266 4.207 3.960 -0.033 0.000 0.131 151 G HA3 0.266 4.207 3.960 -0.033 0.000 0.131 151 G C -0.370 174.534 174.900 0.007 0.000 1.219 151 G CA -0.113 44.997 45.100 0.017 0.000 1.319 151 G HN 0.551 nan 8.290 nan 0.000 0.653 152 S N 0.607 116.314 115.700 0.012 0.000 2.601 152 S HA 0.622 5.072 4.470 -0.033 0.000 0.271 152 S C 0.635 175.239 174.600 0.006 0.000 1.305 152 S CA 0.191 58.395 58.200 0.008 0.000 1.022 152 S CB 1.354 64.561 63.200 0.012 0.000 0.940 152 S HN 1.245 nan 8.310 nan 0.000 0.525 153 A N 1.659 124.481 122.820 0.003 0.000 2.498 153 A HA 0.325 4.625 4.320 -0.033 0.000 0.239 153 A C 0.201 177.798 177.584 0.021 0.000 1.068 153 A CA -0.006 52.034 52.037 0.004 0.000 0.766 153 A CB -0.100 18.901 19.000 0.003 0.000 1.003 153 A HN 0.575 nan 8.150 nan 0.000 0.497 154 K N 3.271 123.690 120.400 0.032 0.000 2.281 154 K HA 0.453 4.753 4.320 -0.033 0.000 0.272 154 K C -2.259 174.386 176.600 0.075 0.000 1.048 154 K CA -2.139 54.184 56.287 0.059 0.000 0.898 154 K CB 1.126 33.677 32.500 0.084 0.000 1.128 154 K HN 0.296 nan 8.250 nan 0.000 0.460 155 P HA -0.103 nan 4.420 nan 0.000 0.215 155 P C 0.893 178.260 177.300 0.111 0.000 1.153 155 P CA 1.143 64.286 63.100 0.072 0.000 0.853 155 P CB 0.246 31.975 31.700 0.049 0.000 0.788 156 G N -0.704 108.168 108.800 0.121 0.000 2.559 156 G HA2 -0.189 3.751 3.960 -0.033 0.000 0.216 156 G HA3 -0.189 3.751 3.960 -0.033 0.000 0.216 156 G C 1.284 176.394 174.900 0.351 0.000 1.126 156 G CA 0.231 45.431 45.100 0.167 0.000 0.778 156 G HN 0.234 nan 8.290 nan 0.000 0.543 157 L N -0.359 121.044 121.223 0.300 0.000 2.477 157 L HA 0.314 4.634 4.340 -0.033 0.000 0.220 157 L C 2.470 179.507 176.870 0.278 0.000 1.106 157 L CA 0.915 55.967 54.840 0.353 0.000 0.851 157 L CB 0.053 42.266 42.059 0.257 0.000 0.994 157 L HN 0.178 nan 8.230 nan 0.000 0.462 158 Q N 0.348 120.273 119.800 0.209 0.000 2.135 158 Q HA -0.247 4.073 4.340 -0.033 0.000 0.204 158 Q C 2.085 178.195 176.000 0.184 0.000 0.981 158 Q CA 1.938 57.831 55.803 0.150 0.000 0.856 158 Q CB -0.091 28.709 28.738 0.104 0.000 0.902 158 Q HN 0.456 nan 8.270 nan 0.000 0.425 159 K N -1.069 119.502 120.400 0.285 0.000 2.147 159 K HA -0.103 4.198 4.320 -0.033 0.000 0.205 159 K C 1.920 178.729 176.600 0.348 0.000 1.049 159 K CA 1.332 57.814 56.287 0.324 0.000 0.936 159 K CB -0.021 32.737 32.500 0.431 0.000 0.722 159 K HN 0.090 nan 8.250 nan 0.000 0.446 160 V N 0.652 120.746 119.914 0.300 0.000 2.307 160 V HA -0.206 3.894 4.120 -0.033 0.000 0.245 160 V C 2.226 178.284 176.094 -0.060 0.000 1.045 160 V CA 1.380 63.710 62.300 0.049 0.000 1.024 160 V CB -0.292 31.596 31.823 0.109 0.000 0.651 160 V HN 0.063 nan 8.190 nan 0.000 0.449 161 V N 0.436 120.367 119.914 0.028 0.000 2.332 161 V HA -0.290 3.810 4.120 -0.033 0.000 0.248 161 V C 2.320 178.383 176.094 -0.052 0.000 1.055 161 V CA 2.274 64.559 62.300 -0.025 0.000 1.038 161 V CB -0.756 31.064 31.823 -0.005 0.000 0.651 161 V HN 0.568 nan 8.190 nan 0.000 0.450 162 D N 0.031 120.433 120.400 0.003 0.000 2.149 162 D HA -0.124 4.496 4.640 -0.033 0.000 0.198 162 D C 1.979 178.264 176.300 -0.025 0.000 0.990 162 D CA 1.334 55.337 54.000 0.004 0.000 0.839 162 D CB -0.181 40.649 40.800 0.050 0.000 0.948 162 D HN 0.393 nan 8.370 nan 0.000 0.460 163 V N 1.012 120.902 119.914 -0.039 0.000 3.306 163 V HA -0.057 4.043 4.120 -0.033 0.000 0.264 163 V C 2.462 178.438 176.094 -0.197 0.000 1.149 163 V CA 0.329 62.578 62.300 -0.086 0.000 1.143 163 V CB -0.310 31.486 31.823 -0.044 0.000 0.767 163 V HN 0.183 nan 8.190 nan 0.000 0.476 164 L N -0.150 120.914 121.223 -0.264 0.000 2.081 164 L HA -0.233 4.088 4.340 -0.033 0.000 0.212 164 L C 2.381 179.125 176.870 -0.210 0.000 1.080 164 L CA 1.583 56.221 54.840 -0.337 0.000 0.754 164 L CB -0.689 41.149 42.059 -0.367 0.000 0.893 164 L HN 0.322 nan 8.230 nan 0.000 0.433 165 D N -0.064 120.252 120.400 -0.140 0.000 2.172 165 D HA -0.173 4.448 4.640 -0.033 0.000 0.196 165 D C 2.250 178.500 176.300 -0.083 0.000 0.999 165 D CA 1.789 55.733 54.000 -0.093 0.000 0.856 165 D CB 0.026 40.788 40.800 -0.064 0.000 0.934 165 D HN 0.392 nan 8.370 nan 0.000 0.453 166 S N -0.322 115.324 115.700 -0.089 0.000 2.603 166 S HA -0.010 4.440 4.470 -0.033 0.000 0.220 166 S C 1.455 176.005 174.600 -0.083 0.000 0.967 166 S CA -0.177 57.980 58.200 -0.072 0.000 0.920 166 S CB -0.417 62.749 63.200 -0.056 0.000 0.773 166 S HN 0.463 nan 8.310 nan 0.000 0.529 167 I N -2.414 118.087 120.570 -0.116 0.000 3.283 167 I HA 0.523 4.673 4.170 -0.033 0.000 0.342 167 I C 0.994 177.056 176.117 -0.093 0.000 1.510 167 I CA -0.785 60.450 61.300 -0.109 0.000 1.006 167 I CB 0.516 38.424 38.000 -0.153 0.000 1.596 167 I HN -0.099 nan 8.210 nan 0.000 0.509 168 K N 1.529 121.886 120.400 -0.071 0.000 2.057 168 K HA -0.053 4.247 4.320 -0.033 0.000 0.207 168 K C 0.935 177.520 176.600 -0.024 0.000 1.049 168 K CA 1.911 58.167 56.287 -0.051 0.000 0.931 168 K CB 0.092 32.568 32.500 -0.040 0.000 0.714 168 K HN 0.733 nan 8.250 nan 0.000 0.440 169 T N -1.728 112.816 114.554 -0.018 0.000 2.950 169 T HA 0.235 4.566 4.350 -0.033 0.000 0.288 169 T C -0.557 174.143 174.700 -0.000 0.000 1.035 169 T CA -1.082 61.017 62.100 -0.002 0.000 1.028 169 T CB 1.710 70.577 68.868 -0.002 0.000 1.109 169 T HN 0.047 nan 8.240 nan 0.000 0.514 170 K N 0.249 120.654 120.400 0.008 0.000 2.504 170 K HA 0.264 4.564 4.320 -0.033 0.000 0.278 170 K C 1.392 177.980 176.600 -0.020 0.000 1.025 170 K CA 1.401 57.684 56.287 -0.007 0.000 1.093 170 K CB -0.721 31.766 32.500 -0.021 0.000 0.873 170 K HN 1.134 nan 8.250 nan 0.000 0.483 171 G N 3.258 112.045 108.800 -0.022 0.000 2.234 171 G HA2 -0.233 3.707 3.960 -0.033 0.000 0.235 171 G HA3 -0.233 3.707 3.960 -0.033 0.000 0.235 171 G C -0.213 174.672 174.900 -0.024 0.000 0.997 171 G CA -0.078 45.007 45.100 -0.025 0.000 0.623 171 G HN 0.587 nan 8.290 nan 0.000 0.514 172 K N 1.275 121.660 120.400 -0.025 0.000 2.185 172 K HA 0.574 4.874 4.320 -0.033 0.000 0.271 172 K C 0.254 176.830 176.600 -0.039 0.000 1.013 172 K CA 0.556 56.824 56.287 -0.032 0.000 0.943 172 K CB 1.371 33.849 32.500 -0.036 0.000 0.998 172 K HN 0.583 nan 8.250 nan 0.000 0.468 173 S N -0.196 115.478 115.700 -0.042 0.000 2.588 173 S HA 0.817 5.267 4.470 -0.033 0.000 0.275 173 S C -1.333 173.236 174.600 -0.050 0.000 1.130 173 S CA -1.057 57.111 58.200 -0.052 0.000 0.855 173 S CB 2.120 65.295 63.200 -0.041 0.000 1.116 173 S HN 0.652 nan 8.310 nan 0.000 0.472 174 A N 1.008 123.794 122.820 -0.058 0.000 2.515 174 A HA 0.709 5.009 4.320 -0.033 0.000 0.298 174 A C -1.347 176.240 177.584 0.005 0.000 1.059 174 A CA -0.834 51.184 52.037 -0.031 0.000 0.698 174 A CB 0.928 19.902 19.000 -0.044 0.000 1.289 174 A HN 0.788 nan 8.150 nan 0.000 0.404 175 D N 0.438 120.857 120.400 0.031 0.000 2.443 175 D HA 0.336 4.956 4.640 -0.033 0.000 0.239 175 D C -1.087 175.304 176.300 0.152 0.000 1.136 175 D CA 1.201 55.234 54.000 0.055 0.000 0.879 175 D CB 0.687 41.505 40.800 0.030 0.000 1.195 175 D HN 0.344 nan 8.370 nan 0.000 0.443 176 F N 1.600 121.502 119.950 -0.081 0.000 2.946 176 F HA 0.084 4.598 4.527 -0.022 0.000 0.375 176 F C -0.183 175.575 175.800 -0.070 0.000 1.320 176 F CA -0.541 57.408 58.000 -0.084 0.000 1.181 176 F CB 0.435 39.347 39.000 -0.147 0.000 2.051 176 F HN 0.136 nan 8.300 nan 0.000 0.622 177 T N -1.030 113.438 114.554 -0.143 0.000 2.902 177 T HA 0.366 4.697 4.350 -0.033 0.000 0.280 177 T C 0.419 175.008 174.700 -0.186 0.000 0.992 177 T CA -0.126 61.893 62.100 -0.134 0.000 1.015 177 T CB 1.245 70.076 68.868 -0.062 0.000 1.044 177 T HN 0.502 nan 8.240 nan 0.000 0.520 178 N N -1.212 117.429 118.700 -0.098 0.000 2.747 178 N HA -0.177 4.544 4.740 -0.033 0.000 0.249 178 N C -1.031 174.439 175.510 -0.067 0.000 1.107 178 N CA 0.524 53.534 53.050 -0.068 0.000 0.707 178 N CB -1.836 36.611 38.487 -0.066 0.000 1.054 178 N HN 0.642 nan 8.380 nan 0.000 0.555 179 F N 1.366 121.191 119.950 -0.208 0.000 2.394 179 F HA 0.374 4.886 4.527 -0.025 0.000 0.340 179 F C 0.266 176.125 175.800 0.098 0.000 1.105 179 F CA -1.001 56.927 58.000 -0.121 0.000 1.124 179 F CB 0.843 39.753 39.000 -0.151 0.000 1.145 179 F HN -0.039 nan 8.300 nan 0.000 0.505 180 D N 8.069 128.030 120.400 -0.732 0.000 2.373 180 D HA 0.275 4.895 4.640 -0.033 0.000 0.227 180 D C -1.792 174.199 176.300 -0.514 0.000 1.091 180 D CA -2.398 51.367 54.000 -0.391 0.000 0.840 180 D CB 1.752 42.396 40.800 -0.260 0.000 1.060 180 D HN 0.297 nan 8.370 nan 0.000 0.502 181 P HA -0.037 nan 4.420 nan 0.000 0.233 181 P C 1.021 178.390 177.300 0.116 0.000 1.167 181 P CA 0.273 63.468 63.100 0.157 0.000 0.770 181 P CB 0.485 32.256 31.700 0.118 0.000 0.837 182 R N -0.099 120.465 120.500 0.106 0.000 2.241 182 R HA -0.011 4.309 4.340 -0.033 0.000 0.224 182 R C 2.328 178.648 176.300 0.034 0.000 1.101 182 R CA 1.195 57.359 56.100 0.106 0.000 0.995 182 R CB -0.877 29.465 30.300 0.071 0.000 0.870 182 R HN 0.235 nan 8.270 nan 0.000 0.463 183 G N 0.031 108.821 108.800 -0.017 0.000 2.848 183 G HA2 -0.046 3.894 3.960 -0.033 0.000 0.208 183 G HA3 -0.046 3.894 3.960 -0.033 0.000 0.208 183 G C 1.067 176.007 174.900 0.067 0.000 1.152 183 G CA 0.026 45.127 45.100 0.002 0.000 0.789 183 G HN 0.175 nan 8.290 nan 0.000 0.531 184 L N -0.036 121.236 121.223 0.081 0.000 2.766 184 L HA 0.394 4.715 4.340 -0.033 0.000 0.242 184 L C 0.439 177.340 176.870 0.053 0.000 1.136 184 L CA -0.198 54.697 54.840 0.093 0.000 0.933 184 L CB 0.194 42.297 42.059 0.073 0.000 1.241 184 L HN 0.036 nan 8.230 nan 0.000 0.522 185 L N 2.097 123.344 121.223 0.039 0.000 2.371 185 L HA 0.320 4.640 4.340 -0.033 0.000 0.272 185 L C -1.756 175.117 176.870 0.006 0.000 1.124 185 L CA -1.701 53.148 54.840 0.014 0.000 0.816 185 L CB 0.416 42.473 42.059 -0.004 0.000 1.129 185 L HN -0.130 nan 8.230 nan 0.000 0.448 186 P HA 0.130 nan 4.420 nan 0.000 0.279 186 P C 0.035 177.321 177.300 -0.023 0.000 1.282 186 P CA -0.435 62.660 63.100 -0.009 0.000 0.788 186 P CB 1.009 32.699 31.700 -0.017 0.000 1.139 187 E N -0.634 119.550 120.200 -0.027 0.000 2.047 187 E HA -0.067 4.263 4.350 -0.033 0.000 0.191 187 E C 0.918 177.490 176.600 -0.047 0.000 0.987 187 E CA 1.039 57.419 56.400 -0.033 0.000 0.799 187 E CB -0.166 29.515 29.700 -0.031 0.000 0.752 187 E HN 0.343 nan 8.360 nan 0.000 0.449 188 S N -0.200 115.463 115.700 -0.062 0.000 2.585 188 S HA 0.249 4.700 4.470 -0.033 0.000 0.277 188 S C 0.352 174.907 174.600 -0.075 0.000 1.241 188 S CA -0.593 57.559 58.200 -0.080 0.000 1.041 188 S CB 0.696 63.822 63.200 -0.123 0.000 0.987 188 S HN 0.153 nan 8.310 nan 0.000 0.512 189 L N 2.629 123.818 121.223 -0.056 0.000 2.872 189 L HA 0.331 4.652 4.340 -0.033 0.000 0.245 189 L C -0.297 176.609 176.870 0.060 0.000 1.211 189 L CA -0.326 54.506 54.840 -0.014 0.000 1.013 189 L CB -0.067 41.985 42.059 -0.012 0.000 1.326 189 L HN 0.531 nan 8.230 nan 0.000 0.525 190 D N 1.231 121.590 120.400 -0.069 0.000 2.414 190 D HA 0.257 4.878 4.640 -0.033 0.000 0.242 190 D C -0.424 175.823 176.300 -0.089 0.000 1.129 190 D CA 0.713 54.621 54.000 -0.154 0.000 0.885 190 D CB 0.690 41.185 40.800 -0.509 0.000 1.198 190 D HN 0.136 nan 8.370 nan 0.000 0.437 191 Y N -1.469 118.798 120.300 -0.055 0.000 2.670 191 Y HA 0.621 5.152 4.550 -0.032 0.000 0.334 191 Y C -1.432 174.476 175.900 0.014 0.000 1.185 191 Y CA -1.451 56.613 58.100 -0.060 0.000 1.053 191 Y CB 1.024 39.483 38.460 -0.003 0.000 1.298 191 Y HN 0.232 nan 8.280 nan 0.000 0.459 192 W N 0.668 122.215 121.300 0.412 0.000 2.639 192 W HA 0.657 5.297 4.660 -0.034 0.000 0.347 192 W C -0.748 176.001 176.519 0.384 0.000 1.067 192 W CA -0.728 56.790 57.345 0.288 0.000 1.218 192 W CB 2.327 31.931 29.460 0.239 0.000 1.393 192 W HN 0.713 nan 8.180 nan 0.000 0.557 193 T N 2.106 116.997 114.554 0.561 0.000 2.923 193 T HA 0.646 4.976 4.350 -0.033 0.000 0.311 193 T C -1.784 173.167 174.700 0.419 0.000 1.183 193 T CA -0.215 62.145 62.100 0.434 0.000 1.020 193 T CB 1.401 70.477 68.868 0.347 0.000 1.165 193 T HN 0.335 nan 8.240 nan 0.000 0.482 194 Y N 1.142 121.567 120.300 0.209 0.000 2.662 194 Y HA 0.705 5.235 4.550 -0.034 0.000 0.334 194 Y C -3.456 172.568 175.900 0.206 0.000 1.185 194 Y CA -2.511 55.691 58.100 0.170 0.000 1.074 194 Y CB 0.215 38.758 38.460 0.138 0.000 1.330 194 Y HN 0.424 nan 8.280 nan 0.000 0.458 195 P HA 0.560 nan 4.420 nan 0.000 0.282 195 P C -0.280 177.038 177.300 0.030 0.000 1.262 195 P CA 0.399 63.500 63.100 0.002 0.000 0.773 195 P CB 1.569 33.324 31.700 0.093 0.000 0.879 196 G N 1.171 110.009 108.800 0.063 0.000 2.976 196 G HA2 0.679 4.619 3.960 -0.033 0.000 0.276 196 G HA3 0.679 4.619 3.960 -0.033 0.000 0.276 196 G C -1.026 174.033 174.900 0.266 0.000 1.207 196 G CA -0.375 44.872 45.100 0.244 0.000 0.803 196 G HN 0.557 nan 8.290 nan 0.000 0.572 197 S N -1.630 114.301 115.700 0.386 0.000 2.794 197 S HA 0.718 5.168 4.470 -0.033 0.000 0.299 197 S C -0.580 174.245 174.600 0.375 0.000 1.179 197 S CA -0.795 57.566 58.200 0.267 0.000 0.838 197 S CB 0.807 64.110 63.200 0.172 0.000 1.206 197 S HN 0.632 nan 8.310 nan 0.000 0.523 198 L N 1.361 122.707 121.223 0.204 0.000 2.452 198 L HA 0.301 4.621 4.340 -0.033 0.000 0.267 198 L C 1.669 178.673 176.870 0.223 0.000 1.188 198 L CA -0.013 54.954 54.840 0.212 0.000 0.821 198 L CB 0.565 42.661 42.059 0.063 0.000 1.102 198 L HN 1.081 nan 8.230 nan 0.000 0.470 199 T N -3.848 110.879 114.554 0.289 0.000 3.086 199 T HA 0.078 4.408 4.350 -0.033 0.000 0.250 199 T C 0.526 175.322 174.700 0.160 0.000 1.074 199 T CA 0.145 62.384 62.100 0.233 0.000 0.988 199 T CB -0.290 68.725 68.868 0.245 0.000 0.988 199 T HN 0.750 nan 8.240 nan 0.000 0.530 200 T N -1.288 113.216 114.554 -0.085 0.000 2.901 200 T HA 0.647 4.977 4.350 -0.033 0.000 0.293 200 T C -3.388 170.696 174.700 -1.028 0.000 1.084 200 T CA -2.450 59.260 62.100 -0.651 0.000 1.008 200 T CB 1.825 70.372 68.868 -0.535 0.000 1.170 200 T HN -0.248 nan 8.240 nan 0.000 0.509 201 P HA 0.204 nan 4.420 nan 0.000 0.268 201 P C -1.951 174.719 177.300 -1.050 0.000 1.208 201 P CA -0.996 61.028 63.100 -1.794 0.000 0.777 201 P CB -0.044 29.986 31.700 -2.784 0.000 0.875 202 P HA 0.053 nan 4.420 nan 0.000 0.239 202 P C 0.037 177.091 177.300 -0.410 0.000 1.184 202 P CA 0.421 63.156 63.100 -0.609 0.000 0.760 202 P CB -0.230 31.376 31.700 -0.156 0.000 0.884 203 L N -3.671 117.322 121.223 -0.383 0.000 3.843 203 L HA -0.222 4.098 4.340 -0.033 0.000 0.411 203 L C -0.065 176.776 176.870 -0.049 0.000 1.205 203 L CA -0.017 54.718 54.840 -0.175 0.000 0.945 203 L CB -2.400 39.573 42.059 -0.144 0.000 1.929 203 L HN 0.080 nan 8.230 nan 0.000 0.934 204 L N 0.683 121.877 121.223 -0.049 0.000 2.456 204 L HA 0.059 4.379 4.340 -0.033 0.000 0.272 204 L C 1.203 178.081 176.870 0.013 0.000 1.189 204 L CA 0.387 55.217 54.840 -0.016 0.000 0.846 204 L CB 0.238 42.275 42.059 -0.038 0.000 1.111 204 L HN 0.130 nan 8.230 nan 0.000 0.475 205 E N 2.540 122.752 120.200 0.020 0.000 2.028 205 E HA 0.138 4.469 4.350 -0.033 0.000 0.275 205 E C -0.279 176.328 176.600 0.013 0.000 1.171 205 E CA -0.239 56.186 56.400 0.041 0.000 1.186 205 E CB 0.167 29.898 29.700 0.052 0.000 1.256 205 E HN 0.608 nan 8.360 nan 0.000 0.474 206 C N 1.200 120.497 119.300 -0.006 0.000 3.255 206 C HA 0.228 4.669 4.460 -0.033 0.000 0.282 206 C C 0.510 175.473 174.990 -0.045 0.000 1.441 206 C CA -0.491 58.504 59.018 -0.038 0.000 1.785 206 C CB -0.329 27.360 27.740 -0.086 0.000 2.583 206 C HN 0.306 nan 8.230 nan 0.000 0.615 207 V N 1.266 121.149 119.914 -0.052 0.000 2.513 207 V HA 0.458 4.558 4.120 -0.033 0.000 0.299 207 V C 0.052 176.027 176.094 -0.198 0.000 1.035 207 V CA 0.161 62.354 62.300 -0.178 0.000 0.889 207 V CB 1.820 33.431 31.823 -0.353 0.000 0.988 207 V HN 0.302 nan 8.190 nan 0.000 0.440 208 T N 4.024 118.409 114.554 -0.283 0.000 2.753 208 T HA 0.347 4.677 4.350 -0.033 0.000 0.297 208 T C -0.701 173.790 174.700 -0.349 0.000 0.981 208 T CA -0.069 61.887 62.100 -0.240 0.000 0.956 208 T CB 0.207 68.950 68.868 -0.208 0.000 0.936 208 T HN 0.570 nan 8.240 nan 0.000 0.463 209 W N 3.742 124.830 121.300 -0.353 0.000 2.351 209 W HA 0.573 5.211 4.660 -0.037 0.000 0.311 209 W C -0.041 176.369 176.519 -0.181 0.000 1.168 209 W CA -0.779 56.380 57.345 -0.310 0.000 1.200 209 W CB 0.601 29.784 29.460 -0.462 0.000 1.221 209 W HN 0.444 nan 8.180 nan 0.000 0.519 210 I N 4.959 125.580 120.570 0.085 0.000 2.437 210 I HA 0.211 4.361 4.170 -0.033 0.000 0.279 210 I C -0.729 175.455 176.117 0.111 0.000 1.028 210 I CA -0.891 60.423 61.300 0.023 0.000 1.142 210 I CB 0.765 38.607 38.000 -0.263 0.000 1.266 210 I HN -0.074 nan 8.210 nan 0.000 0.461 211 V N 6.903 126.958 119.914 0.233 0.000 2.394 211 V HA 0.377 4.478 4.120 -0.033 0.000 0.282 211 V C 0.383 176.619 176.094 0.237 0.000 1.031 211 V CA -0.616 61.777 62.300 0.155 0.000 0.881 211 V CB 1.697 33.589 31.823 0.115 0.000 0.982 211 V HN 0.488 nan 8.190 nan 0.000 0.451 212 L N 4.363 125.623 121.223 0.063 0.000 2.397 212 L HA 0.312 4.633 4.340 -0.033 0.000 0.271 212 L C 1.670 178.569 176.870 0.048 0.000 1.148 212 L CA -0.111 54.751 54.840 0.037 0.000 0.825 212 L CB 0.471 42.516 42.059 -0.022 0.000 1.117 212 L HN 0.706 nan 8.230 nan 0.000 0.456 213 K N 2.196 122.475 120.400 -0.201 0.000 2.057 213 K HA -0.086 4.214 4.320 -0.033 0.000 0.206 213 K C 0.630 177.191 176.600 -0.064 0.000 1.050 213 K CA 1.004 57.066 56.287 -0.375 0.000 0.935 213 K CB 0.268 32.224 32.500 -0.906 0.000 0.715 213 K HN 0.646 nan 8.250 nan 0.000 0.439 214 E N 2.441 122.582 120.200 -0.098 0.000 2.130 214 E HA 0.173 4.503 4.350 -0.033 0.000 0.284 214 E C -2.371 174.234 176.600 0.007 0.000 1.018 214 E CA -2.536 53.838 56.400 -0.044 0.000 0.817 214 E CB 1.108 30.758 29.700 -0.084 0.000 1.078 214 E HN 0.136 nan 8.360 nan 0.000 0.396 215 P HA 0.177 nan 4.420 nan 0.000 0.276 215 P C -0.177 177.135 177.300 0.019 0.000 1.261 215 P CA -0.333 62.766 63.100 -0.001 0.000 0.800 215 P CB 0.909 32.517 31.700 -0.154 0.000 1.066 216 I N -2.785 117.811 120.570 0.044 0.000 2.676 216 I HA 0.551 4.701 4.170 -0.033 0.000 0.309 216 I C -0.137 176.021 176.117 0.068 0.000 0.990 216 I CA -0.807 60.528 61.300 0.057 0.000 1.168 216 I CB 1.613 39.659 38.000 0.077 0.000 1.343 216 I HN 0.059 nan 8.210 nan 0.000 0.482 217 S N 2.806 118.541 115.700 0.059 0.000 2.462 217 S HA 0.698 5.148 4.470 -0.033 0.000 0.294 217 S C -0.422 174.204 174.600 0.043 0.000 1.144 217 S CA -0.618 57.613 58.200 0.053 0.000 1.088 217 S CB 1.588 64.812 63.200 0.040 0.000 1.009 217 S HN 0.654 nan 8.310 nan 0.000 0.484 218 V N 1.234 121.162 119.914 0.024 0.000 2.925 218 V HA 0.859 4.960 4.120 -0.033 0.000 0.311 218 V C -0.056 176.013 176.094 -0.043 0.000 1.104 218 V CA -1.071 61.219 62.300 -0.016 0.000 0.954 218 V CB 1.620 33.411 31.823 -0.053 0.000 1.022 218 V HN 0.834 nan 8.190 nan 0.000 0.427 219 S N 2.387 118.052 115.700 -0.059 0.000 2.603 219 S HA 0.321 4.771 4.470 -0.033 0.000 0.268 219 S C 1.165 175.710 174.600 -0.092 0.000 1.317 219 S CA 0.344 58.509 58.200 -0.058 0.000 1.012 219 S CB 1.212 64.386 63.200 -0.043 0.000 0.926 219 S HN 1.050 nan 8.310 nan 0.000 0.539 220 S N 1.322 116.982 115.700 -0.067 0.000 2.365 220 S HA -0.167 4.283 4.470 -0.033 0.000 0.225 220 S C 1.760 176.301 174.600 -0.100 0.000 1.039 220 S CA 2.024 60.181 58.200 -0.072 0.000 1.033 220 S CB -0.697 62.478 63.200 -0.041 0.000 0.887 220 S HN 0.862 nan 8.310 nan 0.000 0.447 221 E N 1.102 121.250 120.200 -0.086 0.000 2.153 221 E HA -0.123 4.207 4.350 -0.033 0.000 0.194 221 E C 2.308 178.823 176.600 -0.141 0.000 0.988 221 E CA 0.920 57.266 56.400 -0.091 0.000 0.811 221 E CB -0.163 29.500 29.700 -0.062 0.000 0.746 221 E HN 0.551 nan 8.360 nan 0.000 0.466 222 Q N 0.149 119.846 119.800 -0.173 0.000 2.020 222 Q HA -0.123 4.197 4.340 -0.033 0.000 0.202 222 Q C 2.339 178.038 176.000 -0.502 0.000 0.982 222 Q CA 1.561 57.206 55.803 -0.263 0.000 0.838 222 Q CB -0.185 28.416 28.738 -0.227 0.000 0.899 222 Q HN 0.199 nan 8.270 nan 0.000 0.423 223 V N 1.757 121.360 119.914 -0.518 0.000 2.515 223 V HA -0.215 3.886 4.120 -0.033 0.000 0.250 223 V C 2.211 178.052 176.094 -0.423 0.000 1.058 223 V CA 1.016 62.904 62.300 -0.688 0.000 1.064 223 V CB -0.541 31.052 31.823 -0.384 0.000 0.675 223 V HN 0.429 nan 8.190 nan 0.000 0.461 224 L N 0.568 121.647 121.223 -0.239 0.000 2.079 224 L HA -0.189 4.131 4.340 -0.033 0.000 0.210 224 L C 2.367 179.173 176.870 -0.107 0.000 1.081 224 L CA 2.088 56.854 54.840 -0.123 0.000 0.752 224 L CB -0.790 41.219 42.059 -0.083 0.000 0.896 224 L HN 0.361 nan 8.230 nan 0.000 0.433 225 K N -1.139 119.178 120.400 -0.139 0.000 2.362 225 K HA -0.152 4.148 4.320 -0.033 0.000 0.200 225 K C 1.913 178.494 176.600 -0.031 0.000 1.046 225 K CA 0.751 56.988 56.287 -0.084 0.000 0.952 225 K CB -0.084 32.363 32.500 -0.088 0.000 0.753 225 K HN 0.201 nan 8.250 nan 0.000 0.466 226 F N 1.541 121.257 119.950 -0.390 0.000 2.163 226 F HA -0.046 4.468 4.527 -0.021 0.000 0.297 226 F C 2.054 177.634 175.800 -0.365 0.000 1.094 226 F CA 0.967 58.573 58.000 -0.656 0.000 1.290 226 F CB -0.563 37.654 39.000 -1.305 0.000 1.017 226 F HN -0.076 nan 8.300 nan 0.000 0.483 227 R N 0.273 120.784 120.500 0.019 0.000 2.293 227 R HA -0.113 4.207 4.340 -0.033 0.000 0.219 227 R C 1.471 177.836 176.300 0.107 0.000 1.091 227 R CA 0.774 56.982 56.100 0.180 0.000 1.004 227 R CB -0.293 30.093 30.300 0.143 0.000 0.865 227 R HN 0.267 nan 8.270 nan 0.000 0.469 228 K N 0.422 120.846 120.400 0.040 0.000 2.417 228 K HA 0.144 4.445 4.320 -0.033 0.000 0.196 228 K C 0.317 176.917 176.600 0.001 0.000 1.023 228 K CA 0.054 56.348 56.287 0.012 0.000 1.122 228 K CB 0.296 32.788 32.500 -0.014 0.000 0.850 228 K HN 0.103 nan 8.250 nan 0.000 0.521 229 L N 0.794 122.032 121.223 0.025 0.000 2.468 229 L HA 0.152 4.472 4.340 -0.033 0.000 0.254 229 L C 0.060 176.920 176.870 -0.017 0.000 1.171 229 L CA -0.368 54.480 54.840 0.014 0.000 0.809 229 L CB 0.652 42.764 42.059 0.088 0.000 1.155 229 L HN 0.119 nan 8.230 nan 0.000 0.473 230 N N -0.597 118.091 118.700 -0.021 0.000 2.269 230 N HA 0.262 4.983 4.740 -0.033 0.000 0.304 230 N C -0.050 175.468 175.510 0.012 0.000 1.072 230 N CA -0.686 52.349 53.050 -0.025 0.000 0.802 230 N CB 1.858 40.354 38.487 0.016 0.000 1.348 230 N HN 0.350 nan 8.380 nan 0.000 0.484 231 F N 0.844 120.816 119.950 0.037 0.000 2.163 231 F HA -0.066 4.418 4.527 -0.070 0.000 0.297 231 F C 1.719 177.496 175.800 -0.039 0.000 1.094 231 F CA 0.484 58.480 58.000 -0.007 0.000 1.290 231 F CB -0.335 38.664 39.000 -0.003 0.000 1.017 231 F HN 0.515 nan 8.300 nan 0.000 0.483 232 N N 0.801 119.611 118.700 0.183 0.000 2.371 232 N HA 0.134 4.854 4.740 -0.033 0.000 0.243 232 N C 0.432 175.966 175.510 0.041 0.000 1.287 232 N CA 0.525 53.624 53.050 0.082 0.000 0.911 232 N CB 0.674 39.201 38.487 0.067 0.000 1.142 232 N HN 0.136 nan 8.380 nan 0.000 0.451 233 G N -0.719 108.090 108.800 0.014 0.000 2.531 233 G HA2 0.148 4.088 3.960 -0.033 0.000 0.313 233 G HA3 0.148 4.088 3.960 -0.033 0.000 0.313 233 G C -0.619 174.281 174.900 0.001 0.000 1.238 233 G CA -0.640 44.460 45.100 -0.000 0.000 0.994 233 G HN 0.731 nan 8.290 nan 0.000 0.493 234 E N -0.630 119.567 120.200 -0.006 0.000 2.417 234 E HA 0.328 4.658 4.350 -0.033 0.000 0.261 234 E C 1.333 177.930 176.600 -0.004 0.000 1.000 234 E CA 1.169 57.565 56.400 -0.006 0.000 0.919 234 E CB 0.111 29.805 29.700 -0.010 0.000 0.955 234 E HN 0.952 nan 8.360 nan 0.000 0.455 235 G N 3.819 112.618 108.800 -0.002 0.000 2.268 235 G HA2 -0.282 3.659 3.960 -0.033 0.000 0.240 235 G HA3 -0.282 3.659 3.960 -0.033 0.000 0.240 235 G C 0.140 175.040 174.900 0.001 0.000 1.010 235 G CA 0.308 45.408 45.100 -0.001 0.000 0.618 235 G HN 0.594 nan 8.290 nan 0.000 0.516 236 E N 1.247 121.449 120.200 0.004 0.000 2.342 236 E HA 0.465 4.795 4.350 -0.033 0.000 0.257 236 E C -2.242 174.366 176.600 0.013 0.000 1.150 236 E CA -1.773 54.630 56.400 0.006 0.000 0.926 236 E CB 0.490 30.194 29.700 0.007 0.000 1.074 236 E HN 0.153 nan 8.360 nan 0.000 0.449 237 P HA -0.045 nan 4.420 nan 0.000 0.269 237 P C -0.933 176.387 177.300 0.033 0.000 1.209 237 P CA 0.262 63.375 63.100 0.021 0.000 0.776 237 P CB 0.408 32.119 31.700 0.018 0.000 0.876 238 E N 2.235 122.457 120.200 0.036 0.000 2.152 238 E HA 0.081 4.411 4.350 -0.033 0.000 0.285 238 E C -0.688 175.954 176.600 0.069 0.000 1.043 238 E CA -0.192 56.236 56.400 0.047 0.000 0.839 238 E CB 0.303 30.023 29.700 0.034 0.000 1.069 238 E HN 0.346 nan 8.360 nan 0.000 0.399 239 E N 4.413 124.674 120.200 0.103 0.000 2.165 239 E HA 0.254 4.584 4.350 -0.033 0.000 0.266 239 E C -0.561 176.112 176.600 0.123 0.000 0.889 239 E CA -0.573 55.924 56.400 0.160 0.000 0.756 239 E CB 1.534 31.394 29.700 0.266 0.000 1.131 239 E HN 0.489 nan 8.360 nan 0.000 0.411 240 L N 3.185 124.451 121.223 0.072 0.000 2.426 240 L HA 0.191 4.511 4.340 -0.033 0.000 0.271 240 L C 0.537 177.253 176.870 -0.256 0.000 1.169 240 L CA 0.117 54.942 54.840 -0.025 0.000 0.836 240 L CB 0.439 42.515 42.059 0.029 0.000 1.112 240 L HN 0.521 nan 8.230 nan 0.000 0.465 241 M N 5.922 125.268 119.600 -0.424 0.000 2.557 241 M HA 0.343 4.803 4.480 -0.033 0.000 0.328 241 M C -0.883 175.247 176.300 -0.284 0.000 1.423 241 M CA -0.345 54.381 55.300 -0.957 0.000 1.418 241 M CB -0.072 32.165 32.600 -0.606 0.000 1.381 241 M HN 0.441 nan 8.290 nan 0.000 0.467 242 V N 0.937 120.682 119.914 -0.283 0.000 3.114 242 V HA 0.552 4.652 4.120 -0.033 0.000 0.308 242 V C -0.366 175.707 176.094 -0.036 0.000 1.168 242 V CA -0.936 61.355 62.300 -0.015 0.000 1.015 242 V CB 1.958 33.889 31.823 0.179 0.000 1.050 242 V HN 0.769 nan 8.190 nan 0.000 0.433 243 D N 1.894 122.297 120.400 0.006 0.000 2.723 243 D HA -0.151 4.469 4.640 -0.033 0.000 0.236 243 D C 0.174 176.209 176.300 -0.442 0.000 1.138 243 D CA 1.320 55.318 54.000 -0.004 0.000 0.676 243 D CB -0.826 39.947 40.800 -0.046 0.000 1.069 243 D HN 1.061 nan 8.370 nan 0.000 0.430 244 N N 0.790 119.195 118.700 -0.492 0.000 3.243 244 N HA 0.083 4.803 4.740 -0.033 0.000 0.310 244 N C -0.051 175.028 175.510 -0.718 0.000 1.313 244 N CA -0.326 52.050 53.050 -1.123 0.000 1.204 244 N CB -0.540 37.569 38.487 -0.628 0.000 1.483 244 N HN 0.426 nan 8.380 nan 0.000 0.553 245 W N -0.705 120.299 121.300 -0.494 0.000 2.936 245 W HA 0.522 5.162 4.660 -0.034 0.000 0.338 245 W C -0.577 176.021 176.519 0.132 0.000 1.121 245 W CA -1.037 56.283 57.345 -0.042 0.000 1.209 245 W CB 0.834 30.294 29.460 -0.001 0.000 1.420 245 W HN -0.089 nan 8.180 nan 0.000 0.516 246 R N 2.516 123.265 120.500 0.415 0.000 2.428 246 R HA 0.475 4.795 4.340 -0.033 0.000 0.294 246 R C -2.296 174.155 176.300 0.252 0.000 1.000 246 R CA -1.460 54.773 56.100 0.222 0.000 0.960 246 R CB 1.349 31.775 30.300 0.210 0.000 1.076 246 R HN 0.084 nan 8.270 nan 0.000 0.475 247 P HA 0.035 nan 4.420 nan 0.000 0.272 247 P C -1.168 176.162 177.300 0.051 0.000 1.230 247 P CA -0.087 63.108 63.100 0.159 0.000 0.788 247 P CB 0.778 32.507 31.700 0.047 0.000 0.949 248 A N 2.471 125.303 122.820 0.021 0.000 2.498 248 A HA 0.163 4.463 4.320 -0.033 0.000 0.239 248 A C 0.146 177.698 177.584 -0.053 0.000 1.068 248 A CA 0.109 52.113 52.037 -0.056 0.000 0.766 248 A CB -0.266 18.692 19.000 -0.069 0.000 1.003 248 A HN 0.410 nan 8.150 nan 0.000 0.497 249 Q N 1.649 121.407 119.800 -0.071 0.000 2.215 249 Q HA 0.466 4.787 4.340 -0.033 0.000 0.256 249 Q C -2.421 173.545 176.000 -0.056 0.000 0.972 249 Q CA -2.042 53.732 55.803 -0.048 0.000 0.889 249 Q CB 0.915 29.638 28.738 -0.024 0.000 1.281 249 Q HN 0.623 nan 8.270 nan 0.000 0.456 250 P HA -0.003 nan 4.420 nan 0.000 0.268 250 P C 0.558 177.836 177.300 -0.037 0.000 1.204 250 P CA -0.204 62.871 63.100 -0.040 0.000 0.768 250 P CB 0.848 32.531 31.700 -0.029 0.000 0.842 251 L N 3.217 124.409 121.223 -0.052 0.000 2.191 251 L HA -0.165 4.155 4.340 -0.033 0.000 0.212 251 L C 1.306 178.171 176.870 -0.008 0.000 1.103 251 L CA 1.660 56.471 54.840 -0.049 0.000 0.769 251 L CB -0.742 41.273 42.059 -0.074 0.000 0.908 251 L HN 0.475 nan 8.230 nan 0.000 0.438 252 K N -0.908 119.488 120.400 -0.006 0.000 1.844 252 K HA -0.346 3.954 4.320 -0.033 0.000 0.160 252 K C 0.403 177.010 176.600 0.012 0.000 1.448 252 K CA 1.806 58.097 56.287 0.007 0.000 0.446 252 K CB -1.473 31.039 32.500 0.020 0.000 0.635 252 K HN 0.316 nan 8.250 nan 0.000 0.848 253 N N 1.960 120.675 118.700 0.024 0.000 3.228 253 N HA 0.168 4.888 4.740 -0.033 0.000 0.289 253 N C -0.844 174.692 175.510 0.043 0.000 1.419 253 N CA -0.064 53.002 53.050 0.027 0.000 1.088 253 N CB 0.365 38.867 38.487 0.024 0.000 1.357 253 N HN 0.158 nan 8.380 nan 0.000 0.504 254 R N 0.190 120.718 120.500 0.047 0.000 2.854 254 R HA 0.422 4.742 4.340 -0.033 0.000 0.271 254 R C -0.906 175.430 176.300 0.061 0.000 0.994 254 R CA -0.797 55.349 56.100 0.076 0.000 0.945 254 R CB 2.012 32.387 30.300 0.125 0.000 1.194 254 R HN 0.215 nan 8.270 nan 0.000 0.476 255 Q N 1.752 121.604 119.800 0.087 0.000 2.321 255 Q HA 0.411 4.731 4.340 -0.033 0.000 0.270 255 Q C -1.197 174.870 176.000 0.112 0.000 1.032 255 Q CA -0.564 55.282 55.803 0.071 0.000 0.784 255 Q CB 1.634 30.407 28.738 0.059 0.000 1.264 255 Q HN 0.512 nan 8.270 nan 0.000 0.448 256 I N 3.897 124.513 120.570 0.077 0.000 2.371 256 I HA 0.257 4.407 4.170 -0.033 0.000 0.290 256 I C -0.086 176.111 176.117 0.133 0.000 1.028 256 I CA -0.141 61.231 61.300 0.120 0.000 1.345 256 I CB 0.875 38.873 38.000 -0.003 0.000 1.407 256 I HN 0.401 nan 8.210 nan 0.000 0.501 257 K N 4.901 125.410 120.400 0.182 0.000 2.166 257 K HA 0.869 5.170 4.320 -0.033 0.000 0.245 257 K C -0.796 175.892 176.600 0.147 0.000 0.967 257 K CA -0.808 55.551 56.287 0.119 0.000 0.863 257 K CB 2.185 34.733 32.500 0.080 0.000 1.107 257 K HN 0.660 nan 8.250 nan 0.000 0.436 258 A N 0.316 123.126 122.820 -0.017 0.000 2.414 258 A HA 0.333 4.633 4.320 -0.033 0.000 0.306 258 A C 0.254 177.613 177.584 -0.375 0.000 1.054 258 A CA -0.697 51.204 52.037 -0.226 0.000 0.724 258 A CB 1.361 20.103 19.000 -0.430 0.000 1.267 258 A HN 0.725 nan 8.150 nan 0.000 0.418 259 S N 0.312 115.702 115.700 -0.516 0.000 2.593 259 S HA 0.409 4.859 4.470 -0.033 0.000 0.217 259 S C 0.083 174.703 174.600 0.034 0.000 0.966 259 S CA 0.352 58.307 58.200 -0.408 0.000 0.914 259 S CB -0.932 61.737 63.200 -0.884 0.000 0.776 259 S HN 1.368 nan 8.310 nan 0.000 0.523 260 F N -0.116 119.879 119.950 0.076 0.000 2.662 260 F HA 0.870 5.377 4.527 -0.033 0.000 0.312 260 F C -0.913 174.828 175.800 -0.099 0.000 1.113 260 F CA -1.359 56.666 58.000 0.042 0.000 0.951 260 F CB 1.133 40.044 39.000 -0.147 0.000 1.344 260 F HN 0.104 nan 8.300 nan 0.000 0.462 261 K N 0.000 120.242 120.400 -0.263 0.000 2.780 261 K HA 0.000 4.300 4.320 -0.033 0.000 0.191 261 K CA 0.000 56.042 56.287 -0.409 0.000 0.838 261 K CB 0.000 31.924 32.500 -0.960 0.000 1.064 261 K HN 0.000 nan 8.250 nan 0.000 0.543