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 2b4u_1_A DATA FIRST_RESID 34 DATA SEQUENCE TVTEPVGSYA RAERPQDFEG FVWRLDNDGK EALPRNFRTS ADALRAPEKK DATA SEQUENCE FHLDAAYVPS REGXDALHIS GSSAFTPAQL KNVAAKLREK TAGPIYDVDL DATA SEQUENCE RQESHGYLDG IPVSWYGERD WANLGKSQHE ALADERHRLH AALHKTVYIA DATA SEQUENCE PLGKHKLPEG GEVRRVQKVQ TEQEVAEAAG XRYFRIAATD HVWPTPENID DATA SEQUENCE RFLAFYRTLP QDAWLHFHSE AGVGRTTAFX VXTDXLKNPS VSLKDILYRQ DATA SEQUENCE HEIGGFYYGE FPIKTKDKDS WKTKYYREKI VXIEQFYRYV QENRADGYQT DATA SEQUENCE PWSVWLKSHP AKAL 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 34 T HA 0.000 nan 4.350 nan 0.000 0.228 34 T C 0.000 174.700 174.700 0.000 0.000 1.109 34 T CA 0.000 62.097 62.100 -0.005 0.000 1.349 34 T CB 0.000 68.866 68.868 -0.004 0.000 0.612 35 V N 3.585 123.501 119.914 0.002 0.000 2.498 35 V HA 0.265 4.373 4.120 -0.019 0.000 0.279 35 V C 1.634 177.740 176.094 0.020 0.000 1.048 35 V CA -0.050 62.258 62.300 0.014 0.000 0.967 35 V CB 1.325 33.159 31.823 0.019 0.000 0.988 35 V HN 1.026 nan 8.190 nan 0.000 0.473 36 T N 2.696 117.266 114.554 0.027 0.000 2.732 36 T HA -0.006 4.333 4.350 -0.019 0.000 0.261 36 T C 0.485 175.214 174.700 0.049 0.000 1.040 36 T CA 1.034 63.153 62.100 0.031 0.000 1.145 36 T CB 0.026 68.912 68.868 0.029 0.000 0.866 36 T HN 0.654 nan 8.240 nan 0.000 0.427 37 E N 1.738 121.985 120.200 0.077 0.000 2.216 37 E HA 0.339 4.678 4.350 -0.019 0.000 0.260 37 E C -2.537 174.158 176.600 0.158 0.000 0.880 37 E CA -2.193 54.278 56.400 0.118 0.000 0.765 37 E CB 1.882 31.680 29.700 0.163 0.000 1.174 37 E HN 0.276 nan 8.360 nan 0.000 0.417 38 P HA 0.148 nan 4.420 nan 0.000 0.274 38 P C 0.131 177.445 177.300 0.023 0.000 1.256 38 P CA -0.527 62.612 63.100 0.065 0.000 0.795 38 P CB 0.814 32.514 31.700 0.001 0.000 1.038 39 V N 0.606 120.484 119.914 -0.060 0.000 2.599 39 V HA 0.286 4.395 4.120 -0.019 0.000 0.300 39 V C 1.739 177.659 176.094 -0.290 0.000 1.034 39 V CA 1.742 63.843 62.300 -0.332 0.000 1.115 39 V CB -0.524 31.177 31.823 -0.203 0.000 0.934 39 V HN 1.123 nan 8.190 nan 0.000 0.485 40 G N 3.967 112.516 108.800 -0.418 0.000 2.179 40 G HA2 -0.204 3.745 3.960 -0.019 0.000 0.220 40 G HA3 -0.204 3.745 3.960 -0.019 0.000 0.220 40 G C 0.509 175.456 174.900 0.078 0.000 0.990 40 G CA 0.176 45.224 45.100 -0.086 0.000 0.646 40 G HN 0.778 nan 8.290 nan 0.000 0.517 41 S N -0.196 115.499 115.700 -0.008 0.000 2.937 41 S HA 0.347 4.806 4.470 -0.019 0.000 0.252 41 S C 1.256 175.987 174.600 0.219 0.000 1.022 41 S CA -0.224 58.041 58.200 0.109 0.000 1.079 41 S CB 0.073 63.327 63.200 0.091 0.000 1.035 41 S HN 0.324 nan 8.310 nan 0.000 0.594 42 Y N 2.253 122.648 120.300 0.159 0.000 2.151 42 Y HA -0.202 4.336 4.550 -0.020 0.000 0.284 42 Y C 2.639 178.676 175.900 0.229 0.000 1.166 42 Y CA 0.529 58.730 58.100 0.169 0.000 1.163 42 Y CB -1.214 37.331 38.460 0.143 0.000 0.974 42 Y HN 0.444 nan 8.280 nan 0.000 0.511 43 A N 0.220 123.298 122.820 0.430 0.000 2.032 43 A HA -0.242 4.066 4.320 -0.019 0.000 0.221 43 A C 2.328 179.897 177.584 -0.024 0.000 1.165 43 A CA 1.533 53.634 52.037 0.107 0.000 0.645 43 A CB -0.684 18.181 19.000 -0.224 0.000 0.807 43 A HN 0.447 nan 8.150 nan 0.000 0.453 44 R N -0.721 119.806 120.500 0.044 0.000 2.241 44 R HA -0.071 4.258 4.340 -0.019 0.000 0.224 44 R C 2.085 178.409 176.300 0.041 0.000 1.101 44 R CA 0.896 57.006 56.100 0.016 0.000 0.995 44 R CB -0.327 30.000 30.300 0.045 0.000 0.870 44 R HN 0.536 nan 8.270 nan 0.000 0.463 45 A N 0.776 123.648 122.820 0.087 0.000 2.123 45 A HA -0.009 4.300 4.320 -0.019 0.000 0.214 45 A C 0.501 178.146 177.584 0.101 0.000 1.152 45 A CA 0.339 52.429 52.037 0.088 0.000 0.728 45 A CB 0.143 19.200 19.000 0.094 0.000 0.814 45 A HN 0.098 nan 8.150 nan 0.000 0.464 46 E N 0.582 120.842 120.200 0.100 0.000 2.374 46 E HA 0.192 4.531 4.350 -0.019 0.000 0.260 46 E C -0.453 176.243 176.600 0.159 0.000 1.101 46 E CA -0.174 56.325 56.400 0.164 0.000 0.907 46 E CB 0.501 30.265 29.700 0.107 0.000 1.014 46 E HN 0.303 nan 8.360 nan 0.000 0.427 47 R N 2.485 123.155 120.500 0.284 0.000 2.198 47 R HA 0.178 4.506 4.340 -0.019 0.000 0.339 47 R C -1.801 174.680 176.300 0.302 0.000 1.020 47 R CA -1.698 54.526 56.100 0.208 0.000 0.864 47 R CB 0.674 31.050 30.300 0.127 0.000 1.105 47 R HN 0.226 nan 8.270 nan 0.000 0.463 48 P HA -0.255 nan 4.420 nan 0.000 0.216 48 P C 1.251 178.665 177.300 0.190 0.000 1.153 48 P CA 1.177 64.400 63.100 0.205 0.000 0.858 48 P CB 0.213 31.962 31.700 0.081 0.000 0.789 49 Q N -0.707 119.150 119.800 0.095 0.000 2.443 49 Q HA -0.186 4.143 4.340 -0.019 0.000 0.213 49 Q C 0.480 176.453 176.000 -0.045 0.000 0.982 49 Q CA 1.507 57.329 55.803 0.032 0.000 0.894 49 Q CB -0.969 27.775 28.738 0.011 0.000 0.947 49 Q HN 0.299 nan 8.270 nan 0.000 0.480 50 D N -0.453 119.874 120.400 -0.121 0.000 2.349 50 D HA 0.112 4.741 4.640 -0.019 0.000 0.214 50 D C -0.327 175.472 176.300 -0.836 0.000 1.063 50 D CA 0.193 53.891 54.000 -0.503 0.000 0.847 50 D CB 0.153 40.523 40.800 -0.716 0.000 0.933 50 D HN 0.273 nan 8.370 nan 0.000 0.513 51 F N 0.968 120.922 119.950 0.007 0.000 2.790 51 F HA 0.236 4.752 4.527 -0.019 0.000 0.371 51 F C 0.450 176.238 175.800 -0.020 0.000 1.293 51 F CA -0.769 57.223 58.000 -0.013 0.000 1.205 51 F CB 0.230 39.266 39.000 0.060 0.000 1.047 51 F HN -0.366 nan 8.300 nan 0.000 0.510 52 E N 0.963 121.216 120.200 0.087 0.000 2.383 52 E HA 0.310 4.649 4.350 -0.019 0.000 0.264 52 E C 0.836 177.433 176.600 -0.005 0.000 1.050 52 E CA -0.322 56.121 56.400 0.072 0.000 0.896 52 E CB 0.948 30.697 29.700 0.082 0.000 0.982 52 E HN 0.394 nan 8.360 nan 0.000 0.424 53 G N 1.350 110.064 108.800 -0.143 0.000 2.484 53 G HA2 0.125 4.074 3.960 -0.019 0.000 0.235 53 G HA3 0.125 4.074 3.960 -0.019 0.000 0.235 53 G C -0.028 174.435 174.900 -0.728 0.000 1.282 53 G CA -0.108 44.510 45.100 -0.804 0.000 0.857 53 G HN 0.636 nan 8.290 nan 0.000 0.571 54 F N -0.204 119.071 119.950 -1.124 0.000 2.975 54 F HA 0.575 5.090 4.527 -0.020 0.000 0.366 54 F C -0.371 174.984 175.800 -0.743 0.000 1.071 54 F CA -0.678 56.927 58.000 -0.659 0.000 1.102 54 F CB 0.126 38.964 39.000 -0.270 0.000 1.176 54 F HN 0.596 nan 8.300 nan 0.000 0.545 55 V N 0.001 118.916 119.914 -1.664 0.000 3.167 55 V HA 0.364 4.472 4.120 -0.019 0.000 0.293 55 V C -1.956 173.777 176.094 -0.603 0.000 1.379 55 V CA -1.175 60.670 62.300 -0.759 0.000 1.019 55 V CB 1.828 33.447 31.823 -0.339 0.000 1.115 55 V HN 0.268 nan 8.190 nan 0.000 0.442 56 W N 5.250 126.588 121.300 0.062 0.000 2.481 56 W HA 0.537 5.185 4.660 -0.021 0.000 0.320 56 W C 0.700 177.158 176.519 -0.102 0.000 1.209 56 W CA -0.178 57.236 57.345 0.115 0.000 1.400 56 W CB 0.605 30.155 29.460 0.150 0.000 1.361 56 W HN 0.499 nan 8.180 nan 0.000 0.456 57 R N 3.864 124.441 120.500 0.128 0.000 2.357 57 R HA 0.284 4.612 4.340 -0.019 0.000 0.296 57 R C -0.504 175.794 176.300 -0.004 0.000 1.052 57 R CA -0.951 55.124 56.100 -0.042 0.000 0.988 57 R CB 0.733 30.952 30.300 -0.135 0.000 1.025 57 R HN 0.477 nan 8.270 nan 0.000 0.469 58 L N 5.095 126.281 121.223 -0.063 0.000 2.385 58 L HA 0.098 4.426 4.340 -0.019 0.000 0.281 58 L C 0.184 177.021 176.870 -0.054 0.000 1.106 58 L CA 0.551 55.360 54.840 -0.052 0.000 0.856 58 L CB 0.858 42.883 42.059 -0.057 0.000 1.186 58 L HN 0.713 nan 8.230 nan 0.000 0.453 59 D N 3.120 123.488 120.400 -0.054 0.000 2.277 59 D HA 0.010 4.639 4.640 -0.019 0.000 0.208 59 D C 0.177 176.452 176.300 -0.042 0.000 0.962 59 D CA 0.832 54.794 54.000 -0.063 0.000 0.865 59 D CB 0.154 40.889 40.800 -0.108 0.000 0.939 59 D HN 0.540 nan 8.370 nan 0.000 0.510 60 N N 0.226 118.913 118.700 -0.022 0.000 2.647 60 N HA -0.046 4.682 4.740 -0.019 0.000 0.259 60 N C -0.906 174.615 175.510 0.018 0.000 1.098 60 N CA -0.204 52.852 53.050 0.011 0.000 0.984 60 N CB 1.842 40.353 38.487 0.040 0.000 1.683 60 N HN -0.258 nan 8.380 nan 0.000 0.501 61 D N 1.240 121.653 120.400 0.020 0.000 2.363 61 D HA 0.149 4.778 4.640 -0.019 0.000 0.220 61 D C 1.188 177.505 176.300 0.028 0.000 0.994 61 D CA 0.949 54.960 54.000 0.019 0.000 0.890 61 D CB -0.244 40.565 40.800 0.015 0.000 0.906 61 D HN 0.857 nan 8.370 nan 0.000 0.530 62 G N 0.497 109.322 108.800 0.041 0.000 2.179 62 G HA2 -0.410 3.539 3.960 -0.019 0.000 0.257 62 G HA3 -0.410 3.539 3.960 -0.019 0.000 0.257 62 G C 0.940 175.857 174.900 0.029 0.000 1.010 62 G CA 0.656 45.782 45.100 0.043 0.000 0.736 62 G HN 0.458 nan 8.290 nan 0.000 0.513 63 K N -0.638 119.778 120.400 0.026 0.000 2.243 63 K HA 0.085 4.393 4.320 -0.019 0.000 0.201 63 K C 0.993 177.603 176.600 0.017 0.000 1.051 63 K CA 0.560 56.858 56.287 0.019 0.000 0.970 63 K CB 0.112 32.623 32.500 0.019 0.000 0.755 63 K HN 0.393 nan 8.250 nan 0.000 0.465 64 E N -0.193 120.020 120.200 0.023 0.000 2.283 64 E HA 0.172 4.510 4.350 -0.019 0.000 0.267 64 E C 0.551 177.153 176.600 0.004 0.000 1.045 64 E CA -0.126 56.284 56.400 0.017 0.000 0.884 64 E CB 1.408 31.127 29.700 0.031 0.000 1.106 64 E HN 0.049 nan 8.360 nan 0.000 0.408 65 A N 1.916 124.728 122.820 -0.014 0.000 2.014 65 A HA 0.050 4.358 4.320 -0.019 0.000 0.218 65 A C 0.868 178.409 177.584 -0.072 0.000 1.163 65 A CA 0.911 52.922 52.037 -0.043 0.000 0.652 65 A CB 0.046 19.015 19.000 -0.053 0.000 0.808 65 A HN 0.436 nan 8.150 nan 0.000 0.449 66 L N -0.249 120.939 121.223 -0.058 0.000 2.323 66 L HA 0.404 4.732 4.340 -0.019 0.000 0.265 66 L C -2.334 174.548 176.870 0.019 0.000 1.012 66 L CA -2.657 52.125 54.840 -0.097 0.000 0.820 66 L CB 2.247 44.199 42.059 -0.179 0.000 1.334 66 L HN -0.013 nan 8.230 nan 0.000 0.427 67 P HA 0.113 nan 4.420 nan 0.000 0.274 67 P C -1.004 176.421 177.300 0.209 0.000 1.260 67 P CA -0.542 62.677 63.100 0.197 0.000 0.793 67 P CB 0.535 32.446 31.700 0.351 0.000 1.048 68 R N 0.955 121.574 120.500 0.198 0.000 2.582 68 R HA 0.134 4.463 4.340 -0.019 0.000 0.271 68 R C 0.850 177.290 176.300 0.234 0.000 1.078 68 R CA -0.253 55.957 56.100 0.183 0.000 1.127 68 R CB -0.906 29.476 30.300 0.135 0.000 1.038 68 R HN 0.571 nan 8.270 nan 0.000 0.500 69 N N 0.320 119.144 118.700 0.208 0.000 2.725 69 N HA -0.257 4.472 4.740 -0.019 0.000 0.249 69 N C -0.482 175.179 175.510 0.253 0.000 1.103 69 N CA 0.653 53.822 53.050 0.199 0.000 0.707 69 N CB -1.327 37.263 38.487 0.172 0.000 1.043 69 N HN 0.466 nan 8.380 nan 0.000 0.553 70 F N 2.315 122.367 119.950 0.170 0.000 2.538 70 F HA 0.189 4.704 4.527 -0.020 0.000 0.371 70 F C 1.073 176.987 175.800 0.189 0.000 1.087 70 F CA -0.050 58.076 58.000 0.211 0.000 1.250 70 F CB 0.492 39.596 39.000 0.174 0.000 1.110 70 F HN 0.156 nan 8.300 nan 0.000 0.570 71 R N 3.081 123.203 120.500 -0.629 0.000 2.663 71 R HA 0.637 4.965 4.340 -0.019 0.000 0.267 71 R C -1.601 174.479 176.300 -0.368 0.000 1.038 71 R CA -0.818 55.037 56.100 -0.409 0.000 0.886 71 R CB 1.397 31.634 30.300 -0.104 0.000 1.249 71 R HN 0.648 nan 8.270 nan 0.000 0.463 72 T N -2.061 112.408 114.554 -0.143 0.000 2.901 72 T HA 0.281 4.619 4.350 -0.019 0.000 0.293 72 T C 0.840 175.609 174.700 0.116 0.000 1.084 72 T CA -0.311 61.852 62.100 0.106 0.000 1.008 72 T CB 1.787 70.842 68.868 0.312 0.000 1.170 72 T HN 0.662 nan 8.240 nan 0.000 0.509 73 S N 0.116 115.895 115.700 0.130 0.000 2.603 73 S HA 0.153 4.612 4.470 -0.019 0.000 0.229 73 S C 1.815 176.480 174.600 0.108 0.000 0.972 73 S CA 0.223 58.463 58.200 0.067 0.000 0.935 73 S CB -0.600 62.587 63.200 -0.020 0.000 0.769 73 S HN 1.046 nan 8.310 nan 0.000 0.536 74 A N 0.894 123.828 122.820 0.190 0.000 2.238 74 A HA 0.256 4.564 4.320 -0.019 0.000 0.210 74 A C 0.205 177.862 177.584 0.122 0.000 1.179 74 A CA -0.230 51.916 52.037 0.180 0.000 0.827 74 A CB -0.069 19.087 19.000 0.260 0.000 0.856 74 A HN 0.383 nan 8.150 nan 0.000 0.488 75 D N 0.805 121.266 120.400 0.101 0.000 2.362 75 D HA 0.448 5.077 4.640 -0.019 0.000 0.242 75 D C 0.466 176.795 176.300 0.049 0.000 1.132 75 D CA 0.516 54.556 54.000 0.068 0.000 0.907 75 D CB 0.969 41.796 40.800 0.045 0.000 1.195 75 D HN 0.301 nan 8.370 nan 0.000 0.429 76 A N 1.694 124.538 122.820 0.040 0.000 2.407 76 A HA 0.352 4.661 4.320 -0.019 0.000 0.248 76 A C 0.227 177.820 177.584 0.016 0.000 1.082 76 A CA -0.485 51.569 52.037 0.028 0.000 0.785 76 A CB 0.106 19.121 19.000 0.025 0.000 1.020 76 A HN 0.538 nan 8.150 nan 0.000 0.489 77 L N 2.059 123.290 121.223 0.012 0.000 2.397 77 L HA 0.383 4.711 4.340 -0.019 0.000 0.271 77 L C 0.786 177.654 176.870 -0.004 0.000 1.148 77 L CA 0.052 54.895 54.840 0.005 0.000 0.825 77 L CB 0.366 42.436 42.059 0.017 0.000 1.117 77 L HN 0.819 nan 8.230 nan 0.000 0.456 78 R N 1.324 121.810 120.500 -0.023 0.000 2.939 78 R HA 0.686 5.014 4.340 -0.019 0.000 0.254 78 R C -0.510 175.772 176.300 -0.029 0.000 1.123 78 R CA -1.001 55.085 56.100 -0.024 0.000 1.020 78 R CB 1.406 31.688 30.300 -0.031 0.000 1.206 78 R HN 0.716 nan 8.270 nan 0.000 0.491 79 A N 2.639 125.449 122.820 -0.016 0.000 2.565 79 A HA 0.174 4.482 4.320 -0.019 0.000 0.237 79 A C -1.865 175.706 177.584 -0.022 0.000 1.053 79 A CA -0.629 51.406 52.037 -0.003 0.000 0.755 79 A CB -0.568 18.432 19.000 0.000 0.000 0.980 79 A HN 0.409 nan 8.150 nan 0.000 0.506 80 P HA 0.171 nan 4.420 nan 0.000 0.274 80 P C -0.547 176.846 177.300 0.156 0.000 1.237 80 P CA -0.280 62.882 63.100 0.103 0.000 0.793 80 P CB 0.587 32.330 31.700 0.072 0.000 0.977 81 E N 1.297 121.737 120.200 0.400 0.000 2.360 81 E HA 0.011 4.349 4.350 -0.019 0.000 0.269 81 E C 1.275 177.878 176.600 0.005 0.000 1.022 81 E CA -0.520 55.987 56.400 0.180 0.000 0.887 81 E CB 0.544 30.403 29.700 0.265 0.000 0.990 81 E HN 0.282 nan 8.360 nan 0.000 0.426 82 K N 3.228 123.574 120.400 -0.090 0.000 2.113 82 K HA -0.230 4.079 4.320 -0.019 0.000 0.208 82 K C 1.751 178.194 176.600 -0.262 0.000 1.047 82 K CA 1.584 57.762 56.287 -0.182 0.000 0.928 82 K CB -0.281 32.120 32.500 -0.166 0.000 0.716 82 K HN 0.519 nan 8.250 nan 0.000 0.446 83 K N -0.068 120.146 120.400 -0.311 0.000 2.218 83 K HA -0.118 4.190 4.320 -0.019 0.000 0.205 83 K C 1.679 178.030 176.600 -0.414 0.000 1.046 83 K CA 1.469 57.525 56.287 -0.385 0.000 0.933 83 K CB -0.431 31.685 32.500 -0.640 0.000 0.728 83 K HN 0.080 nan 8.250 nan 0.000 0.454 84 F N 0.575 120.369 119.950 -0.260 0.000 2.765 84 F HA 0.147 4.654 4.527 -0.034 0.000 0.302 84 F C -0.221 175.503 175.800 -0.126 0.000 1.111 84 F CA -0.418 57.338 58.000 -0.407 0.000 1.359 84 F CB -0.367 38.094 39.000 -0.899 0.000 1.097 84 F HN 0.046 nan 8.300 nan 0.000 0.577 85 H N 0.483 119.483 119.070 -0.117 0.000 2.527 85 H HA -0.164 4.387 4.556 -0.009 0.000 0.321 85 H C -0.137 175.125 175.328 -0.111 0.000 1.092 85 H CA -0.082 55.921 56.048 -0.075 0.000 1.118 85 H CB -1.812 27.940 29.762 -0.016 0.000 1.536 85 H HN 0.243 nan 8.280 nan 0.000 0.407 86 L N -0.473 120.678 121.223 -0.120 0.000 2.376 86 L HA 0.328 4.656 4.340 -0.019 0.000 0.267 86 L C 0.950 177.834 176.870 0.024 0.000 1.035 86 L CA -0.958 53.781 54.840 -0.169 0.000 0.800 86 L CB 0.652 42.377 42.059 -0.556 0.000 1.290 86 L HN 0.153 nan 8.230 nan 0.000 0.462 87 D N 0.199 120.721 120.400 0.204 0.000 2.393 87 D HA 0.257 4.885 4.640 -0.019 0.000 0.232 87 D C 0.618 177.070 176.300 0.253 0.000 1.192 87 D CA -0.129 53.991 54.000 0.200 0.000 0.882 87 D CB 1.660 42.562 40.800 0.169 0.000 1.038 87 D HN 0.556 nan 8.370 nan 0.000 0.499 88 A N 3.706 126.609 122.820 0.138 0.000 2.070 88 A HA 0.012 4.320 4.320 -0.019 0.000 0.220 88 A C 1.993 179.645 177.584 0.114 0.000 1.159 88 A CA 1.483 53.590 52.037 0.116 0.000 0.656 88 A CB -0.240 18.791 19.000 0.052 0.000 0.800 88 A HN 0.601 nan 8.150 nan 0.000 0.453 89 A N -1.831 121.055 122.820 0.110 0.000 2.072 89 A HA 0.181 4.490 4.320 -0.019 0.000 0.216 89 A C 0.900 178.539 177.584 0.092 0.000 1.156 89 A CA 0.043 52.127 52.037 0.079 0.000 0.701 89 A CB -0.452 18.586 19.000 0.063 0.000 0.816 89 A HN 0.506 nan 8.150 nan 0.000 0.458 90 Y N 0.612 120.912 120.300 0.001 0.000 2.620 90 Y HA 0.276 4.811 4.550 -0.025 0.000 0.330 90 Y C -0.154 175.715 175.900 -0.052 0.000 1.186 90 Y CA -0.039 58.017 58.100 -0.074 0.000 1.467 90 Y CB 0.551 38.877 38.460 -0.223 0.000 1.262 90 Y HN -0.067 nan 8.280 nan 0.000 0.550 91 V N 9.704 129.174 119.914 -0.740 0.000 2.277 91 V HA 0.269 4.377 4.120 -0.019 0.000 0.269 91 V C -2.089 173.513 176.094 -0.820 0.000 1.036 91 V CA -1.876 60.095 62.300 -0.548 0.000 0.821 91 V CB 0.601 32.242 31.823 -0.303 0.000 1.052 91 V HN 0.723 nan 8.190 nan 0.000 0.462 92 P HA 0.113 nan 4.420 nan 0.000 0.269 92 P C 0.119 177.318 177.300 -0.168 0.000 1.209 92 P CA 0.229 63.144 63.100 -0.307 0.000 0.776 92 P CB 0.584 32.303 31.700 0.032 0.000 0.876 93 S N 2.048 117.695 115.700 -0.088 0.000 2.562 93 S HA 0.102 4.560 4.470 -0.019 0.000 0.281 93 S C 0.868 175.462 174.600 -0.010 0.000 1.333 93 S CA -0.248 57.926 58.200 -0.045 0.000 1.052 93 S CB 0.050 63.245 63.200 -0.009 0.000 0.884 93 S HN 0.295 nan 8.310 nan 0.000 0.506 94 R N 1.277 121.771 120.500 -0.010 0.000 2.393 94 R HA 0.135 4.463 4.340 -0.019 0.000 0.244 94 R C -0.198 176.107 176.300 0.008 0.000 0.920 94 R CA -0.214 55.889 56.100 0.005 0.000 1.076 94 R CB 0.109 30.411 30.300 0.004 0.000 1.119 94 R HN 0.655 nan 8.270 nan 0.000 0.524 95 E N 1.452 121.656 120.200 0.007 0.000 2.694 95 E HA 0.045 4.384 4.350 -0.019 0.000 0.250 95 E C 0.508 177.112 176.600 0.007 0.000 0.963 95 E CA 1.293 57.698 56.400 0.008 0.000 0.949 95 E CB 0.036 29.743 29.700 0.012 0.000 0.911 95 E HN 0.410 nan 8.360 nan 0.000 0.500 99 A N 0.935 123.635 122.820 -0.199 0.000 2.345 99 A HA 0.232 4.540 4.320 -0.019 0.000 0.225 99 A C 1.813 178.941 177.584 -0.761 0.000 1.243 99 A CA 0.087 51.804 52.037 -0.533 0.000 0.875 99 A CB 0.093 18.952 19.000 -0.234 0.000 0.929 99 A HN 0.119 nan 8.150 nan 0.000 0.502 100 L N -0.020 120.939 121.223 -0.439 0.000 2.056 100 L HA -0.063 4.265 4.340 -0.019 0.000 0.207 100 L C 0.685 177.327 176.870 -0.380 0.000 1.078 100 L CA 2.177 56.836 54.840 -0.301 0.000 0.749 100 L CB -1.054 40.915 42.059 -0.150 0.000 0.901 100 L HN 0.699 nan 8.230 nan 0.000 0.433 101 H N -0.670 118.140 119.070 -0.433 0.000 2.750 101 H HA -0.144 4.400 4.556 -0.020 0.000 0.327 101 H C -0.167 174.225 175.328 -1.561 0.000 1.199 101 H CA 0.439 55.798 56.048 -1.147 0.000 1.149 101 H CB -1.858 27.611 29.762 -0.488 0.000 1.543 101 H HN 0.547 nan 8.280 nan 0.000 0.427 102 I N -2.099 117.871 120.570 -1.000 0.000 2.969 102 I HA 0.821 4.979 4.170 -0.019 0.000 0.307 102 I C -0.189 175.906 176.117 -0.038 0.000 1.149 102 I CA -0.805 60.195 61.300 -0.499 0.000 1.008 102 I CB 2.754 40.767 38.000 0.022 0.000 1.232 102 I HN 0.146 nan 8.210 nan 0.000 0.435 103 S N 1.721 117.603 115.700 0.304 0.000 2.607 103 S HA 0.965 5.424 4.470 -0.019 0.000 0.273 103 S C -0.575 174.161 174.600 0.227 0.000 1.148 103 S CA -0.437 57.996 58.200 0.389 0.000 0.833 103 S CB 1.541 65.198 63.200 0.762 0.000 1.130 103 S HN 1.308 nan 8.310 nan 0.000 0.470 104 G N -0.253 108.607 108.800 0.101 0.000 2.672 104 G HA2 0.841 4.789 3.960 -0.019 0.000 0.292 104 G HA3 0.841 4.789 3.960 -0.019 0.000 0.292 104 G C -0.831 174.196 174.900 0.212 0.000 1.375 104 G CA -0.274 44.853 45.100 0.046 0.000 0.890 104 G HN 1.891 nan 8.290 nan 0.000 0.476 105 S N -1.421 114.444 115.700 0.275 0.000 2.663 105 S HA 0.708 5.166 4.470 -0.019 0.000 0.264 105 S C -0.056 174.771 174.600 0.379 0.000 1.112 105 S CA 0.241 58.709 58.200 0.446 0.000 0.823 105 S CB 0.739 64.406 63.200 0.779 0.000 1.111 105 S HN 2.026 nan 8.310 nan 0.000 0.476 106 S N 1.454 117.353 115.700 0.331 0.000 2.632 106 S HA 0.821 5.280 4.470 -0.019 0.000 0.267 106 S C 0.915 175.619 174.600 0.173 0.000 1.193 106 S CA -0.306 58.027 58.200 0.222 0.000 1.003 106 S CB -0.034 63.261 63.200 0.159 0.000 1.073 106 S HN 1.970 nan 8.310 nan 0.000 0.553 107 A N 0.063 122.874 122.820 -0.015 0.000 2.387 107 A HA 0.607 4.916 4.320 -0.019 0.000 0.251 107 A C -0.144 177.255 177.584 -0.309 0.000 1.113 107 A CA -0.274 51.530 52.037 -0.388 0.000 0.794 107 A CB -0.753 18.082 19.000 -0.275 0.000 1.069 107 A HN 1.301 nan 8.150 nan 0.000 0.506 108 F N -2.982 116.989 119.950 0.035 0.000 2.713 108 F HA 0.612 5.126 4.527 -0.021 0.000 0.311 108 F C 0.073 175.967 175.800 0.157 0.000 1.141 108 F CA -0.587 57.451 58.000 0.063 0.000 0.939 108 F CB 0.565 39.576 39.000 0.018 0.000 1.325 108 F HN 0.717 nan 8.300 nan 0.000 0.453 109 T N -2.233 112.554 114.554 0.388 0.000 2.816 109 T HA 0.452 4.791 4.350 -0.019 0.000 0.282 109 T C -2.278 172.573 174.700 0.252 0.000 0.993 109 T CA -1.730 60.567 62.100 0.330 0.000 0.994 109 T CB 1.538 70.503 68.868 0.162 0.000 1.025 109 T HN 0.414 nan 8.240 nan 0.000 0.529 110 P HA -0.044 nan 4.420 nan 0.000 0.215 110 P C 1.716 178.961 177.300 -0.093 0.000 1.153 110 P CA 1.619 64.657 63.100 -0.103 0.000 0.853 110 P CB -0.333 31.250 31.700 -0.194 0.000 0.788 111 A N -0.317 122.470 122.820 -0.054 0.000 1.908 111 A HA -0.288 4.021 4.320 -0.019 0.000 0.218 111 A C 2.223 179.750 177.584 -0.094 0.000 1.181 111 A CA 1.761 53.756 52.037 -0.071 0.000 0.627 111 A CB -1.378 17.597 19.000 -0.043 0.000 0.818 111 A HN 0.221 nan 8.150 nan 0.000 0.445 112 Q N -0.728 119.039 119.800 -0.055 0.000 2.124 112 Q HA -0.064 4.265 4.340 -0.019 0.000 0.202 112 Q C 2.122 177.978 176.000 -0.240 0.000 0.977 112 Q CA 1.156 56.905 55.803 -0.089 0.000 0.850 112 Q CB -0.287 28.472 28.738 0.035 0.000 0.901 112 Q HN 0.652 nan 8.270 nan 0.000 0.429 113 L N 0.958 121.984 121.223 -0.327 0.000 2.046 113 L HA -0.217 4.112 4.340 -0.019 0.000 0.208 113 L C 2.055 178.685 176.870 -0.401 0.000 1.077 113 L CA 1.539 56.017 54.840 -0.604 0.000 0.747 113 L CB -0.182 41.469 42.059 -0.681 0.000 0.896 113 L HN 0.246 nan 8.230 nan 0.000 0.432 114 K N -0.409 119.827 120.400 -0.273 0.000 2.097 114 K HA -0.165 4.144 4.320 -0.019 0.000 0.206 114 K C 1.751 178.217 176.600 -0.224 0.000 1.049 114 K CA 1.299 57.455 56.287 -0.217 0.000 0.933 114 K CB -0.128 32.276 32.500 -0.161 0.000 0.717 114 K HN 0.397 nan 8.250 nan 0.000 0.442 115 N N 0.672 119.232 118.700 -0.233 0.000 2.188 115 N HA -0.115 4.613 4.740 -0.019 0.000 0.184 115 N C 1.876 177.190 175.510 -0.326 0.000 1.018 115 N CA 0.883 53.789 53.050 -0.240 0.000 0.858 115 N CB -0.220 38.137 38.487 -0.216 0.000 0.989 115 N HN -0.043 nan 8.380 nan 0.000 0.426 116 V N 1.683 121.345 119.914 -0.421 0.000 2.307 116 V HA -0.175 3.934 4.120 -0.019 0.000 0.245 116 V C 2.467 178.337 176.094 -0.374 0.000 1.045 116 V CA 1.755 63.736 62.300 -0.532 0.000 1.024 116 V CB -0.929 30.514 31.823 -0.633 0.000 0.651 116 V HN 0.267 nan 8.190 nan 0.000 0.449 117 A N 0.051 122.678 122.820 -0.323 0.000 1.908 117 A HA -0.150 4.159 4.320 -0.019 0.000 0.218 117 A C 2.431 179.885 177.584 -0.217 0.000 1.181 117 A CA 2.211 54.100 52.037 -0.247 0.000 0.627 117 A CB -0.824 18.051 19.000 -0.208 0.000 0.818 117 A HN 0.574 nan 8.150 nan 0.000 0.445 118 A N -0.240 122.458 122.820 -0.204 0.000 1.902 118 A HA -0.171 4.137 4.320 -0.019 0.000 0.217 118 A C 2.127 179.609 177.584 -0.170 0.000 1.181 118 A CA 1.815 53.752 52.037 -0.167 0.000 0.623 118 A CB -0.439 18.473 19.000 -0.147 0.000 0.818 118 A HN 0.543 nan 8.150 nan 0.000 0.443 119 K N -0.422 119.864 120.400 -0.191 0.000 2.057 119 K HA -0.021 4.287 4.320 -0.019 0.000 0.207 119 K C 1.835 178.327 176.600 -0.180 0.000 1.049 119 K CA 1.332 57.529 56.287 -0.151 0.000 0.931 119 K CB -0.361 32.053 32.500 -0.144 0.000 0.714 119 K HN 0.483 nan 8.250 nan 0.000 0.440 120 L N 0.380 121.447 121.223 -0.261 0.000 2.156 120 L HA -0.090 4.239 4.340 -0.019 0.000 0.208 120 L C 2.472 179.076 176.870 -0.444 0.000 1.095 120 L CA 0.631 55.175 54.840 -0.492 0.000 0.770 120 L CB -0.300 41.399 42.059 -0.600 0.000 0.914 120 L HN 0.057 nan 8.230 nan 0.000 0.439 121 R N 1.073 121.406 120.500 -0.279 0.000 2.193 121 R HA -0.157 4.171 4.340 -0.019 0.000 0.229 121 R C 1.822 178.021 176.300 -0.167 0.000 1.110 121 R CA 1.314 57.294 56.100 -0.201 0.000 0.988 121 R CB -0.336 29.876 30.300 -0.147 0.000 0.871 121 R HN 0.404 nan 8.270 nan 0.000 0.458 122 E N -0.378 119.723 120.200 -0.165 0.000 2.358 122 E HA -0.085 4.253 4.350 -0.019 0.000 0.195 122 E C 1.116 177.649 176.600 -0.111 0.000 1.010 122 E CA 0.764 57.097 56.400 -0.112 0.000 0.856 122 E CB 0.178 29.827 29.700 -0.086 0.000 0.795 122 E HN 0.342 nan 8.360 nan 0.000 0.504 123 K N -0.285 120.000 120.400 -0.192 0.000 2.354 123 K HA 0.098 4.406 4.320 -0.019 0.000 0.194 123 K C 0.491 177.017 176.600 -0.124 0.000 1.038 123 K CA 0.276 56.470 56.287 -0.156 0.000 1.052 123 K CB 1.173 33.503 32.500 -0.284 0.000 0.861 123 K HN -0.131 nan 8.250 nan 0.000 0.535 124 T N -1.646 112.812 114.554 -0.160 0.000 2.840 124 T HA 0.465 4.804 4.350 -0.019 0.000 0.317 124 T C -1.292 173.368 174.700 -0.067 0.000 1.401 124 T CA -0.514 61.533 62.100 -0.090 0.000 1.028 124 T CB 1.821 70.673 68.868 -0.026 0.000 1.317 124 T HN -0.040 nan 8.240 nan 0.000 0.495 125 A N 1.621 124.422 122.820 -0.031 0.000 2.470 125 A HA 0.674 4.983 4.320 -0.019 0.000 0.251 125 A C 1.012 178.597 177.584 0.002 0.000 1.245 125 A CA 0.425 52.450 52.037 -0.020 0.000 0.932 125 A CB -0.272 18.721 19.000 -0.012 0.000 1.037 125 A HN 0.982 nan 8.150 nan 0.000 0.522 126 G N 0.595 109.411 108.800 0.026 0.000 2.535 126 G HA2 0.527 4.475 3.960 -0.019 0.000 0.303 126 G HA3 0.527 4.475 3.960 -0.019 0.000 0.303 126 G C -2.648 172.300 174.900 0.079 0.000 1.237 126 G CA -1.659 43.480 45.100 0.064 0.000 0.986 126 G HN 0.119 nan 8.290 nan 0.000 0.494 127 P HA 0.188 nan 4.420 nan 0.000 0.271 127 P C -0.566 176.825 177.300 0.153 0.000 1.216 127 P CA 0.220 63.353 63.100 0.054 0.000 0.771 127 P CB 1.156 32.873 31.700 0.027 0.000 0.864 128 I N 3.857 124.459 120.570 0.054 0.000 2.330 128 I HA 0.237 4.396 4.170 -0.019 0.000 0.289 128 I C -0.052 176.145 176.117 0.133 0.000 1.001 128 I CA -0.834 60.571 61.300 0.176 0.000 1.193 128 I CB 0.453 38.480 38.000 0.045 0.000 1.345 128 I HN 0.266 nan 8.210 nan 0.000 0.461 129 Y N 3.491 123.937 120.300 0.244 0.000 2.342 129 Y HA 0.230 4.768 4.550 -0.020 0.000 0.334 129 Y C 0.282 176.335 175.900 0.254 0.000 1.067 129 Y CA -0.860 57.383 58.100 0.239 0.000 1.128 129 Y CB 0.995 39.616 38.460 0.267 0.000 1.200 129 Y HN 0.461 nan 8.280 nan 0.000 0.464 130 D N 2.703 123.339 120.400 0.393 0.000 2.456 130 D HA 0.227 4.856 4.640 -0.019 0.000 0.219 130 D C -1.152 175.335 176.300 0.311 0.000 1.126 130 D CA -0.246 54.012 54.000 0.430 0.000 0.890 130 D CB 0.450 41.538 40.800 0.479 0.000 1.025 130 D HN 0.227 nan 8.370 nan 0.000 0.511 131 V N 4.433 124.456 119.914 0.183 0.000 2.338 131 V HA 0.116 4.225 4.120 -0.019 0.000 0.255 131 V C 0.463 176.505 176.094 -0.087 0.000 1.082 131 V CA -0.719 61.555 62.300 -0.044 0.000 0.951 131 V CB 0.590 32.257 31.823 -0.260 0.000 1.102 131 V HN 0.502 nan 8.190 nan 0.000 0.489 132 D N 4.914 125.205 120.400 -0.182 0.000 2.352 132 D HA 0.188 4.816 4.640 -0.019 0.000 0.245 132 D C 0.573 176.646 176.300 -0.378 0.000 1.224 132 D CA -0.045 53.793 54.000 -0.270 0.000 0.879 132 D CB 1.165 42.028 40.800 0.105 0.000 1.057 132 D HN 0.481 nan 8.370 nan 0.000 0.491 133 L N 3.786 124.723 121.223 -0.477 0.000 2.685 133 L HA 0.244 4.573 4.340 -0.019 0.000 0.233 133 L C 0.818 177.508 176.870 -0.301 0.000 1.173 133 L CA -0.176 54.411 54.840 -0.421 0.000 0.961 133 L CB -0.022 41.772 42.059 -0.441 0.000 1.217 133 L HN 0.039 nan 8.230 nan 0.000 0.478 134 R N 0.637 120.983 120.500 -0.258 0.000 2.202 134 R HA 0.110 4.439 4.340 -0.019 0.000 0.334 134 R C 0.797 177.075 176.300 -0.037 0.000 1.036 134 R CA -0.164 55.827 56.100 -0.182 0.000 0.878 134 R CB 1.375 31.453 30.300 -0.369 0.000 1.067 134 R HN 0.164 nan 8.270 nan 0.000 0.457 135 Q N 2.479 122.248 119.800 -0.051 0.000 2.137 135 Q HA -0.089 4.239 4.340 -0.019 0.000 0.198 135 Q C 0.239 176.267 176.000 0.047 0.000 0.960 135 Q CA 0.871 56.662 55.803 -0.020 0.000 0.847 135 Q CB 0.394 29.094 28.738 -0.062 0.000 0.915 135 Q HN 0.568 nan 8.270 nan 0.000 0.448 136 E N 1.210 121.448 120.200 0.062 0.000 2.413 136 E HA 0.022 4.361 4.350 -0.019 0.000 0.263 136 E C -0.826 175.924 176.600 0.249 0.000 1.015 136 E CA 0.122 56.592 56.400 0.117 0.000 0.916 136 E CB 0.734 30.488 29.700 0.089 0.000 0.947 136 E HN -0.021 nan 8.360 nan 0.000 0.440 137 S N 3.575 119.407 115.700 0.219 0.000 2.516 137 S HA 0.126 4.585 4.470 -0.019 0.000 0.282 137 S C 0.122 174.931 174.600 0.348 0.000 1.286 137 S CA -0.259 58.075 58.200 0.223 0.000 1.066 137 S CB -0.171 63.132 63.200 0.172 0.000 0.884 137 S HN 0.661 nan 8.310 nan 0.000 0.491 138 H N 0.053 119.217 119.070 0.157 0.000 3.008 138 H HA 0.840 5.386 4.556 -0.017 0.000 0.354 138 H C -0.039 175.304 175.328 0.025 0.000 1.252 138 H CA -0.859 55.262 56.048 0.122 0.000 1.117 138 H CB 1.242 31.023 29.762 0.032 0.000 1.857 138 H HN 0.743 nan 8.280 nan 0.000 0.547 139 G N -0.237 108.496 108.800 -0.112 0.000 2.450 139 G HA2 0.376 4.324 3.960 -0.019 0.000 0.273 139 G HA3 0.376 4.324 3.960 -0.019 0.000 0.273 139 G C -2.360 172.210 174.900 -0.549 0.000 1.221 139 G CA -0.871 44.091 45.100 -0.230 0.000 0.900 139 G HN 0.487 nan 8.290 nan 0.000 0.483 140 Y N -0.143 120.099 120.300 -0.098 0.000 2.354 140 Y HA 0.638 5.176 4.550 -0.020 0.000 0.330 140 Y C -0.146 175.656 175.900 -0.164 0.000 1.011 140 Y CA -0.721 57.317 58.100 -0.103 0.000 1.099 140 Y CB 2.259 40.688 38.460 -0.053 0.000 1.179 140 Y HN 0.322 nan 8.280 nan 0.000 0.442 141 L N 4.061 125.223 121.223 -0.102 0.000 2.298 141 L HA 0.406 4.735 4.340 -0.019 0.000 0.284 141 L C -0.561 176.266 176.870 -0.071 0.000 1.013 141 L CA -0.728 54.019 54.840 -0.155 0.000 0.824 141 L CB 1.312 43.183 42.059 -0.313 0.000 1.221 141 L HN 0.733 nan 8.230 nan 0.000 0.418 142 D N 3.216 123.587 120.400 -0.048 0.000 2.751 142 D HA -0.202 4.427 4.640 -0.019 0.000 0.233 142 D C 1.217 177.521 176.300 0.007 0.000 1.149 142 D CA 1.484 55.471 54.000 -0.022 0.000 0.682 142 D CB -0.810 39.975 40.800 -0.026 0.000 1.068 142 D HN 1.117 nan 8.370 nan 0.000 0.429 143 G N -0.853 107.970 108.800 0.039 0.000 2.184 143 G HA2 -0.349 3.599 3.960 -0.019 0.000 0.264 143 G HA3 -0.349 3.599 3.960 -0.019 0.000 0.264 143 G C 0.409 175.405 174.900 0.160 0.000 0.975 143 G CA 0.346 45.493 45.100 0.079 0.000 0.642 143 G HN 0.553 nan 8.290 nan 0.000 0.536 144 I N 3.191 123.822 120.570 0.101 0.000 2.325 144 I HA 0.281 4.439 4.170 -0.019 0.000 0.291 144 I C -1.698 174.424 176.117 0.007 0.000 1.019 144 I CA -2.340 58.996 61.300 0.060 0.000 1.302 144 I CB 1.410 39.400 38.000 -0.016 0.000 1.401 144 I HN -0.097 nan 8.210 nan 0.000 0.485 145 P HA 0.093 nan 4.420 nan 0.000 0.275 145 P C -0.656 176.508 177.300 -0.227 0.000 1.276 145 P CA 0.089 62.993 63.100 -0.328 0.000 0.782 145 P CB 0.759 32.372 31.700 -0.144 0.000 0.851 146 V N 1.159 120.925 119.914 -0.247 0.000 3.102 146 V HA 0.931 5.040 4.120 -0.019 0.000 0.312 146 V C -0.468 175.721 176.094 0.158 0.000 1.135 146 V CA -1.172 61.111 62.300 -0.027 0.000 1.022 146 V CB 2.045 33.846 31.823 -0.038 0.000 1.056 146 V HN 0.622 nan 8.190 nan 0.000 0.436 147 S N 0.674 116.593 115.700 0.365 0.000 2.536 147 S HA 0.439 4.898 4.470 -0.019 0.000 0.271 147 S C -1.052 173.817 174.600 0.448 0.000 1.134 147 S CA -0.537 57.927 58.200 0.440 0.000 0.897 147 S CB 1.722 65.062 63.200 0.234 0.000 1.094 147 S HN 1.298 nan 8.310 nan 0.000 0.473 148 W N 4.556 125.867 121.300 0.018 0.000 2.666 148 W HA 0.237 4.886 4.660 -0.018 0.000 0.365 148 W C -1.210 175.183 176.519 -0.210 0.000 1.224 148 W CA -0.443 56.660 57.345 -0.402 0.000 1.515 148 W CB 0.082 29.216 29.460 -0.544 0.000 1.562 148 W HN 0.812 nan 8.180 nan 0.000 0.455 149 Y N 5.439 125.333 120.300 -0.676 0.000 2.336 149 Y HA 0.452 4.990 4.550 -0.020 0.000 0.335 149 Y C 0.361 175.722 175.900 -0.899 0.000 1.046 149 Y CA 0.244 57.968 58.100 -0.627 0.000 1.198 149 Y CB 0.664 38.799 38.460 -0.542 0.000 1.182 149 Y HN 0.339 nan 8.280 nan 0.000 0.502 150 G N 4.574 112.740 108.800 -1.056 0.000 2.511 150 G HA2 0.255 4.204 3.960 -0.019 0.000 0.318 150 G HA3 0.255 4.204 3.960 -0.019 0.000 0.318 150 G C -1.282 173.174 174.900 -0.739 0.000 1.210 150 G CA -1.003 43.721 45.100 -0.626 0.000 0.969 150 G HN 0.701 nan 8.290 nan 0.000 0.484 151 E N -0.154 119.980 120.200 -0.110 0.000 2.529 151 E HA 0.034 4.373 4.350 -0.019 0.000 0.259 151 E C 0.571 177.032 176.600 -0.232 0.000 0.966 151 E CA 0.375 56.749 56.400 -0.043 0.000 0.937 151 E CB 0.126 29.865 29.700 0.065 0.000 0.923 151 E HN 0.562 nan 8.360 nan 0.000 0.468 152 R N 2.769 123.090 120.500 -0.298 0.000 3.994 152 R HA -0.256 4.073 4.340 -0.019 0.000 0.403 152 R C -0.136 175.940 176.300 -0.373 0.000 1.126 152 R CA 0.792 56.546 56.100 -0.576 0.000 1.143 152 R CB -1.690 27.578 30.300 -1.721 0.000 1.695 152 R HN 0.931 nan 8.270 nan 0.000 0.555 153 D N -2.001 118.159 120.400 -0.400 0.000 2.800 153 D HA -0.179 4.450 4.640 -0.019 0.000 0.232 153 D C -0.658 175.682 176.300 0.067 0.000 1.137 153 D CA 1.440 55.308 54.000 -0.220 0.000 0.718 153 D CB -0.720 40.182 40.800 0.169 0.000 1.084 153 D HN 0.500 nan 8.370 nan 0.000 0.432 154 W N -0.027 121.112 121.300 -0.268 0.000 2.616 154 W HA 0.719 5.367 4.660 -0.019 0.000 0.419 154 W C 1.590 178.033 176.519 -0.127 0.000 0.835 154 W CA -0.214 56.995 57.345 -0.226 0.000 2.483 154 W CB -0.722 28.480 29.460 -0.430 0.000 1.289 154 W HN 0.250 nan 8.180 nan 0.000 0.755 155 A N 0.621 123.464 122.820 0.039 0.000 2.070 155 A HA -0.159 4.149 4.320 -0.019 0.000 0.220 155 A C 1.575 179.200 177.584 0.069 0.000 1.159 155 A CA 1.521 53.572 52.037 0.023 0.000 0.656 155 A CB -0.043 18.919 19.000 -0.064 0.000 0.800 155 A HN 0.147 nan 8.150 nan 0.000 0.453 156 N N -0.727 117.997 118.700 0.040 0.000 2.235 156 N HA 0.175 4.903 4.740 -0.019 0.000 0.231 156 N C -0.272 175.209 175.510 -0.049 0.000 1.177 156 N CA -0.374 52.683 53.050 0.012 0.000 0.874 156 N CB 0.245 38.739 38.487 0.012 0.000 1.097 156 N HN 0.391 nan 8.380 nan 0.000 0.518 157 L N 0.691 121.861 121.223 -0.087 0.000 2.559 157 L HA 0.206 4.535 4.340 -0.019 0.000 0.282 157 L C 1.400 178.182 176.870 -0.146 0.000 1.232 157 L CA 1.319 56.017 54.840 -0.235 0.000 0.885 157 L CB -0.007 41.828 42.059 -0.373 0.000 1.131 157 L HN 0.480 nan 8.230 nan 0.000 0.498 158 G N 2.613 111.313 108.800 -0.167 0.000 2.267 158 G HA2 -0.300 3.648 3.960 -0.019 0.000 0.257 158 G HA3 -0.300 3.648 3.960 -0.019 0.000 0.257 158 G C 0.554 175.424 174.900 -0.050 0.000 0.998 158 G CA 0.520 45.564 45.100 -0.094 0.000 0.620 158 G HN 0.660 nan 8.290 nan 0.000 0.529 159 K N 1.536 121.908 120.400 -0.046 0.000 2.237 159 K HA 0.489 4.797 4.320 -0.019 0.000 0.270 159 K C 1.124 177.714 176.600 -0.018 0.000 1.015 159 K CA 0.293 56.567 56.287 -0.022 0.000 0.949 159 K CB 1.011 33.498 32.500 -0.021 0.000 0.976 159 K HN 0.485 nan 8.250 nan 0.000 0.472 160 S N 0.573 116.277 115.700 0.007 0.000 2.600 160 S HA -0.049 4.409 4.470 -0.019 0.000 0.265 160 S C 1.219 175.831 174.600 0.020 0.000 1.325 160 S CA -0.456 57.758 58.200 0.024 0.000 1.002 160 S CB 1.306 64.542 63.200 0.061 0.000 0.921 160 S HN 0.757 nan 8.310 nan 0.000 0.554 161 Q N -0.195 119.618 119.800 0.021 0.000 2.181 161 Q HA -0.246 4.082 4.340 -0.019 0.000 0.205 161 Q C 1.942 177.962 176.000 0.033 0.000 0.980 161 Q CA 2.011 57.816 55.803 0.003 0.000 0.862 161 Q CB -0.366 28.361 28.738 -0.018 0.000 0.905 161 Q HN 0.978 nan 8.270 nan 0.000 0.429 162 H N 0.291 119.342 119.070 -0.032 0.000 2.321 162 H HA -0.103 4.442 4.556 -0.019 0.000 0.300 162 H C 1.544 176.848 175.328 -0.041 0.000 1.087 162 H CA 2.271 58.301 56.048 -0.031 0.000 1.319 162 H CB 0.109 29.862 29.762 -0.015 0.000 1.379 162 H HN 0.361 nan 8.280 nan 0.000 0.501 163 E N -0.273 119.868 120.200 -0.099 0.000 2.106 163 E HA -0.106 4.233 4.350 -0.019 0.000 0.192 163 E C 2.385 178.905 176.600 -0.133 0.000 0.984 163 E CA 0.777 57.085 56.400 -0.154 0.000 0.806 163 E CB -0.135 29.538 29.700 -0.045 0.000 0.750 163 E HN 0.601 nan 8.360 nan 0.000 0.458 164 A N 1.330 124.103 122.820 -0.079 0.000 1.877 164 A HA -0.158 4.151 4.320 -0.019 0.000 0.216 164 A C 2.131 179.664 177.584 -0.085 0.000 1.186 164 A CA 0.959 52.961 52.037 -0.058 0.000 0.620 164 A CB -0.472 18.509 19.000 -0.033 0.000 0.822 164 A HN 0.132 nan 8.150 nan 0.000 0.443 165 L N -0.678 120.484 121.223 -0.101 0.000 2.083 165 L HA -0.165 4.164 4.340 -0.019 0.000 0.209 165 L C 3.007 179.758 176.870 -0.199 0.000 1.083 165 L CA 1.855 56.627 54.840 -0.113 0.000 0.752 165 L CB -1.585 40.428 42.059 -0.077 0.000 0.899 165 L HN 0.484 nan 8.230 nan 0.000 0.433 166 A N -0.285 122.357 122.820 -0.296 0.000 1.902 166 A HA -0.261 4.047 4.320 -0.019 0.000 0.217 166 A C 2.181 179.424 177.584 -0.568 0.000 1.181 166 A CA 1.848 53.589 52.037 -0.493 0.000 0.623 166 A CB -0.616 18.084 19.000 -0.500 0.000 0.818 166 A HN 0.499 nan 8.150 nan 0.000 0.443 167 D N -0.468 119.762 120.400 -0.285 0.000 2.117 167 D HA -0.223 4.406 4.640 -0.019 0.000 0.197 167 D C 1.878 178.112 176.300 -0.111 0.000 0.987 167 D CA 1.641 55.552 54.000 -0.149 0.000 0.829 167 D CB -0.183 40.583 40.800 -0.058 0.000 0.961 167 D HN 0.671 nan 8.370 nan 0.000 0.460 168 E N 0.473 120.615 120.200 -0.097 0.000 2.051 168 E HA -0.241 4.098 4.350 -0.019 0.000 0.192 168 E C 2.452 179.033 176.600 -0.032 0.000 0.991 168 E CA 0.879 57.256 56.400 -0.037 0.000 0.799 168 E CB -0.130 29.534 29.700 -0.059 0.000 0.748 168 E HN 0.150 nan 8.360 nan 0.000 0.449 169 R N -0.564 119.876 120.500 -0.101 0.000 2.081 169 R HA -0.178 4.150 4.340 -0.019 0.000 0.235 169 R C 2.209 178.558 176.300 0.081 0.000 1.131 169 R CA 2.070 58.140 56.100 -0.049 0.000 0.960 169 R CB -0.357 29.877 30.300 -0.111 0.000 0.856 169 R HN 0.437 nan 8.270 nan 0.000 0.436 170 H N -0.771 118.301 119.070 0.004 0.000 2.353 170 H HA -0.038 4.507 4.556 -0.019 0.000 0.300 170 H C 2.351 177.686 175.328 0.011 0.000 1.090 170 H CA 1.343 57.402 56.048 0.017 0.000 1.327 170 H CB 0.105 29.856 29.762 -0.019 0.000 1.383 170 H HN 0.210 nan 8.280 nan 0.000 0.508 171 R N 0.497 121.060 120.500 0.106 0.000 2.075 171 R HA -0.081 4.247 4.340 -0.019 0.000 0.232 171 R C 2.419 178.817 176.300 0.162 0.000 1.126 171 R CA 0.900 57.034 56.100 0.056 0.000 0.963 171 R CB -0.173 30.087 30.300 -0.067 0.000 0.858 171 R HN 0.276 nan 8.270 nan 0.000 0.435 172 L N -0.582 120.726 121.223 0.140 0.000 2.017 172 L HA -0.226 4.103 4.340 -0.019 0.000 0.208 172 L C 2.622 179.510 176.870 0.030 0.000 1.073 172 L CA 1.607 56.471 54.840 0.040 0.000 0.745 172 L CB -0.630 41.438 42.059 0.014 0.000 0.894 172 L HN 0.277 nan 8.230 nan 0.000 0.432 173 H N 0.284 119.347 119.070 -0.011 0.000 2.387 173 H HA -0.101 4.444 4.556 -0.019 0.000 0.299 173 H C 2.051 177.360 175.328 -0.031 0.000 1.090 173 H CA 1.363 57.395 56.048 -0.027 0.000 1.332 173 H CB 0.028 29.791 29.762 0.002 0.000 1.386 173 H HN 0.270 nan 8.280 nan 0.000 0.516 174 A N 0.358 123.094 122.820 -0.140 0.000 2.125 174 A HA 0.031 4.340 4.320 -0.019 0.000 0.219 174 A C 2.472 179.971 177.584 -0.140 0.000 1.156 174 A CA 1.328 53.254 52.037 -0.186 0.000 0.671 174 A CB -0.979 17.976 19.000 -0.074 0.000 0.794 174 A HN 0.601 nan 8.150 nan 0.000 0.459 175 A N -0.945 121.813 122.820 -0.103 0.000 2.072 175 A HA 0.314 4.623 4.320 -0.019 0.000 0.216 175 A C 0.970 178.463 177.584 -0.153 0.000 1.156 175 A CA 0.134 52.114 52.037 -0.096 0.000 0.701 175 A CB -0.420 18.480 19.000 -0.167 0.000 0.816 175 A HN 0.539 nan 8.150 nan 0.000 0.458 176 L N 0.688 121.776 121.223 -0.226 0.000 2.540 176 L HA 0.050 4.379 4.340 -0.019 0.000 0.276 176 L C 0.508 177.220 176.870 -0.262 0.000 1.212 176 L CA 0.985 55.628 54.840 -0.329 0.000 0.893 176 L CB -0.686 41.132 42.059 -0.403 0.000 1.138 176 L HN 0.585 nan 8.230 nan 0.000 0.491 177 H N 2.188 121.227 119.070 -0.052 0.000 2.921 177 H HA -0.155 4.389 4.556 -0.019 0.000 0.281 177 H C -0.296 175.013 175.328 -0.031 0.000 1.165 177 H CA 1.013 57.040 56.048 -0.036 0.000 1.151 177 H CB -1.249 28.493 29.762 -0.033 0.000 1.311 177 H HN 0.496 nan 8.280 nan 0.000 0.361 178 K N 0.507 120.932 120.400 0.041 0.000 2.281 178 K HA 0.480 4.789 4.320 -0.019 0.000 0.242 178 K C 0.460 177.086 176.600 0.044 0.000 0.971 178 K CA -0.629 55.679 56.287 0.037 0.000 0.834 178 K CB 1.547 34.056 32.500 0.014 0.000 1.181 178 K HN -0.080 nan 8.250 nan 0.000 0.435 179 T N 1.479 116.070 114.554 0.062 0.000 2.794 179 T HA 0.341 4.680 4.350 -0.019 0.000 0.296 179 T C 0.147 174.921 174.700 0.123 0.000 0.949 179 T CA -0.539 61.608 62.100 0.080 0.000 1.101 179 T CB 0.297 69.211 68.868 0.077 0.000 0.905 179 T HN 0.409 nan 8.240 nan 0.000 0.516 180 V N 1.824 121.821 119.914 0.138 0.000 3.102 180 V HA 0.754 4.863 4.120 -0.019 0.000 0.312 180 V C -1.589 174.685 176.094 0.301 0.000 1.135 180 V CA -1.311 61.129 62.300 0.234 0.000 1.022 180 V CB 1.991 33.903 31.823 0.149 0.000 1.056 180 V HN 0.690 nan 8.190 nan 0.000 0.436 181 Y N 2.966 123.417 120.300 0.252 0.000 2.328 181 Y HA 0.782 5.321 4.550 -0.019 0.000 0.333 181 Y C -0.760 175.293 175.900 0.254 0.000 0.958 181 Y CA -1.743 56.481 58.100 0.207 0.000 1.167 181 Y CB 1.254 39.829 38.460 0.191 0.000 1.151 181 Y HN 0.719 nan 8.280 nan 0.000 0.470 182 I N 6.287 126.764 120.570 -0.155 0.000 2.378 182 I HA 0.780 4.939 4.170 -0.019 0.000 0.291 182 I C -0.490 175.390 176.117 -0.396 0.000 0.992 182 I CA -0.741 60.439 61.300 -0.201 0.000 1.154 182 I CB 1.327 39.286 38.000 -0.068 0.000 1.315 182 I HN 0.783 nan 8.210 nan 0.000 0.448 183 A N 8.457 131.032 122.820 -0.407 0.000 2.572 183 A HA 0.878 5.186 4.320 -0.019 0.000 0.295 183 A C -2.914 174.566 177.584 -0.174 0.000 1.072 183 A CA -1.324 50.526 52.037 -0.311 0.000 0.691 183 A CB 2.050 20.774 19.000 -0.459 0.000 1.291 183 A HN 0.392 nan 8.150 nan 0.000 0.404 184 P HA 0.546 nan 4.420 nan 0.000 0.278 184 P C -0.825 176.417 177.300 -0.096 0.000 1.266 184 P CA -0.355 62.690 63.100 -0.093 0.000 0.807 184 P CB 0.842 32.512 31.700 -0.051 0.000 1.094 185 L N 0.203 121.352 121.223 -0.124 0.000 2.343 185 L HA 0.539 4.868 4.340 -0.019 0.000 0.275 185 L C 1.407 178.245 176.870 -0.055 0.000 1.056 185 L CA -0.620 54.152 54.840 -0.114 0.000 0.804 185 L CB 1.116 43.038 42.059 -0.228 0.000 1.203 185 L HN 0.471 nan 8.230 nan 0.000 0.440 186 G N 0.353 109.143 108.800 -0.016 0.000 2.563 186 G HA2 0.135 4.083 3.960 -0.019 0.000 0.283 186 G HA3 0.135 4.083 3.960 -0.019 0.000 0.283 186 G C 0.560 175.428 174.900 -0.054 0.000 1.309 186 G CA -0.342 44.747 45.100 -0.018 0.000 1.022 186 G HN 0.632 nan 8.290 nan 0.000 0.501 187 K N -0.859 119.463 120.400 -0.131 0.000 2.211 187 K HA -0.106 4.203 4.320 -0.019 0.000 0.204 187 K C 1.480 177.918 176.600 -0.270 0.000 1.047 187 K CA 1.277 57.422 56.287 -0.237 0.000 0.935 187 K CB -0.118 32.159 32.500 -0.371 0.000 0.728 187 K HN 0.498 nan 8.250 nan 0.000 0.452 188 H N 0.819 119.915 119.070 0.043 0.000 2.507 188 H HA 0.204 4.750 4.556 -0.018 0.000 0.294 188 H C -0.202 175.174 175.328 0.080 0.000 1.064 188 H CA 0.037 56.119 56.048 0.058 0.000 1.138 188 H CB 0.512 30.301 29.762 0.045 0.000 1.515 188 H HN 0.030 nan 8.280 nan 0.000 0.547 189 K N 0.363 120.841 120.400 0.130 0.000 3.071 189 K HA -0.165 4.144 4.320 -0.019 0.000 0.265 189 K C -0.424 176.280 176.600 0.174 0.000 1.060 189 K CA 0.325 56.681 56.287 0.115 0.000 0.767 189 K CB -1.891 30.749 32.500 0.233 0.000 1.241 189 K HN 0.401 nan 8.250 nan 0.000 0.486 190 L N 0.041 121.351 121.223 0.144 0.000 2.354 190 L HA 0.420 4.748 4.340 -0.019 0.000 0.269 190 L C -2.092 174.862 176.870 0.139 0.000 1.005 190 L CA -2.403 52.550 54.840 0.188 0.000 0.819 190 L CB 1.914 44.061 42.059 0.148 0.000 1.311 190 L HN -0.225 nan 8.230 nan 0.000 0.423 191 P HA -0.062 nan 4.420 nan 0.000 0.264 191 P C -1.121 176.272 177.300 0.155 0.000 1.173 191 P CA 0.424 63.625 63.100 0.169 0.000 0.761 191 P CB 0.349 32.249 31.700 0.334 0.000 0.794 192 E N 2.501 122.772 120.200 0.118 0.000 2.361 192 E HA 0.439 4.778 4.350 -0.019 0.000 0.270 192 E C 0.372 177.037 176.600 0.108 0.000 0.911 192 E CA -0.291 56.172 56.400 0.105 0.000 0.818 192 E CB 0.320 30.055 29.700 0.058 0.000 1.332 192 E HN 0.618 nan 8.360 nan 0.000 0.402 193 G N 3.116 112.007 108.800 0.151 0.000 2.531 193 G HA2 -0.012 3.936 3.960 -0.019 0.000 0.274 193 G HA3 -0.012 3.936 3.960 -0.019 0.000 0.274 193 G C 0.715 175.737 174.900 0.203 0.000 1.159 193 G CA 0.073 45.261 45.100 0.146 0.000 0.969 193 G HN 1.767 nan 8.290 nan 0.000 0.554 194 G N -0.750 108.121 108.800 0.117 0.000 2.484 194 G HA2 0.496 4.444 3.960 -0.019 0.000 0.225 194 G HA3 0.496 4.444 3.960 -0.019 0.000 0.225 194 G C -0.187 174.794 174.900 0.137 0.000 1.250 194 G CA 1.272 46.420 45.100 0.080 0.000 0.926 194 G HN 2.687 nan 8.290 nan 0.000 0.581 195 E N -2.529 117.764 120.200 0.155 0.000 2.423 195 E HA 0.643 4.981 4.350 -0.019 0.000 0.280 195 E C -1.517 175.225 176.600 0.238 0.000 1.030 195 E CA -1.131 55.370 56.400 0.168 0.000 0.812 195 E CB 1.922 31.674 29.700 0.087 0.000 1.313 195 E HN 1.004 nan 8.360 nan 0.000 0.456 196 V N 1.110 121.137 119.914 0.188 0.000 2.540 196 V HA 0.682 4.791 4.120 -0.019 0.000 0.302 196 V C -0.409 175.750 176.094 0.107 0.000 1.035 196 V CA -0.579 61.831 62.300 0.183 0.000 0.873 196 V CB 1.163 33.076 31.823 0.149 0.000 0.992 196 V HN 0.791 nan 8.190 nan 0.000 0.428 197 R N 3.004 123.560 120.500 0.092 0.000 2.710 197 R HA 0.688 5.017 4.340 -0.019 0.000 0.270 197 R C -0.954 175.374 176.300 0.046 0.000 1.021 197 R CA -1.086 55.047 56.100 0.055 0.000 0.889 197 R CB 2.086 32.405 30.300 0.033 0.000 1.243 197 R HN 0.507 nan 8.270 nan 0.000 0.464 198 R N 2.130 122.653 120.500 0.039 0.000 2.230 198 R HA 0.252 4.581 4.340 -0.019 0.000 0.337 198 R C -0.635 175.682 176.300 0.029 0.000 1.063 198 R CA -0.519 55.605 56.100 0.040 0.000 0.935 198 R CB 1.009 31.338 30.300 0.048 0.000 1.121 198 R HN 0.504 nan 8.270 nan 0.000 0.486 199 V N 4.968 124.880 119.914 -0.003 0.000 2.617 199 V HA -0.080 4.029 4.120 -0.019 0.000 0.304 199 V C 0.889 176.970 176.094 -0.022 0.000 1.040 199 V CA 0.496 62.770 62.300 -0.044 0.000 1.149 199 V CB 1.311 33.066 31.823 -0.114 0.000 0.914 199 V HN 0.828 nan 8.190 nan 0.000 0.487 200 Q N 2.667 122.456 119.800 -0.019 0.000 2.214 200 Q HA 0.277 4.605 4.340 -0.019 0.000 0.229 200 Q C 0.362 176.334 176.000 -0.047 0.000 0.835 200 Q CA 0.171 55.986 55.803 0.021 0.000 0.953 200 Q CB 1.083 29.859 28.738 0.063 0.000 1.131 200 Q HN 0.789 nan 8.270 nan 0.000 0.501 201 K N 0.255 120.610 120.400 -0.076 0.000 2.535 201 K HA 0.475 4.784 4.320 -0.019 0.000 0.251 201 K C -1.652 174.898 176.600 -0.084 0.000 0.942 201 K CA -0.330 55.913 56.287 -0.072 0.000 0.798 201 K CB 2.152 34.629 32.500 -0.038 0.000 1.267 201 K HN -0.218 nan 8.250 nan 0.000 0.434 202 V N 4.011 123.877 119.914 -0.080 0.000 2.540 202 V HA 0.458 4.567 4.120 -0.019 0.000 0.302 202 V C -0.942 175.133 176.094 -0.031 0.000 1.035 202 V CA -0.643 61.615 62.300 -0.070 0.000 0.873 202 V CB 1.818 33.593 31.823 -0.080 0.000 0.992 202 V HN 0.818 nan 8.190 nan 0.000 0.428 203 Q N 1.514 121.319 119.800 0.008 0.000 2.389 203 Q HA 0.597 4.926 4.340 -0.019 0.000 0.277 203 Q C -0.444 175.609 176.000 0.088 0.000 1.082 203 Q CA -0.799 55.017 55.803 0.022 0.000 0.810 203 Q CB 2.821 31.554 28.738 -0.010 0.000 1.374 203 Q HN 0.892 nan 8.270 nan 0.000 0.422 204 T N -2.781 111.784 114.554 0.018 0.000 2.881 204 T HA 0.188 4.527 4.350 -0.019 0.000 0.278 204 T C 0.850 175.581 174.700 0.052 0.000 0.982 204 T CA -0.595 61.506 62.100 0.002 0.000 0.989 204 T CB 1.387 70.194 68.868 -0.101 0.000 1.058 204 T HN 0.784 nan 8.240 nan 0.000 0.529 205 E N -0.135 120.107 120.200 0.070 0.000 2.150 205 E HA -0.208 4.130 4.350 -0.019 0.000 0.193 205 E C 2.101 178.535 176.600 -0.276 0.000 0.985 205 E CA 0.874 57.385 56.400 0.185 0.000 0.814 205 E CB -0.054 29.903 29.700 0.428 0.000 0.752 205 E HN 0.814 nan 8.360 nan 0.000 0.466 206 Q N 0.500 119.848 119.800 -0.754 0.000 2.096 206 Q HA -0.240 4.089 4.340 -0.019 0.000 0.204 206 Q C 1.781 177.574 176.000 -0.345 0.000 0.982 206 Q CA 1.901 57.136 55.803 -0.948 0.000 0.850 206 Q CB 0.076 28.353 28.738 -0.769 0.000 0.901 206 Q HN 0.357 nan 8.270 nan 0.000 0.422 207 E N -0.659 119.400 120.200 -0.235 0.000 2.077 207 E HA -0.170 4.168 4.350 -0.019 0.000 0.193 207 E C 2.073 178.577 176.600 -0.161 0.000 0.989 207 E CA 1.467 57.775 56.400 -0.154 0.000 0.800 207 E CB 0.054 29.680 29.700 -0.123 0.000 0.746 207 E HN 0.204 nan 8.360 nan 0.000 0.452 208 V N 1.425 121.216 119.914 -0.205 0.000 2.343 208 V HA -0.277 3.831 4.120 -0.019 0.000 0.247 208 V C 2.308 178.315 176.094 -0.147 0.000 1.051 208 V CA 1.815 63.962 62.300 -0.255 0.000 1.036 208 V CB -0.723 30.804 31.823 -0.493 0.000 0.654 208 V HN 0.320 nan 8.190 nan 0.000 0.451 209 A N -0.239 122.540 122.820 -0.068 0.000 1.858 209 A HA -0.273 4.036 4.320 -0.019 0.000 0.216 209 A C 2.175 179.741 177.584 -0.029 0.000 1.190 209 A CA 2.099 54.142 52.037 0.010 0.000 0.617 209 A CB -0.572 18.536 19.000 0.179 0.000 0.827 209 A HN 0.566 nan 8.150 nan 0.000 0.443 210 E N -0.413 119.762 120.200 -0.042 0.000 2.077 210 E HA -0.071 4.268 4.350 -0.019 0.000 0.193 210 E C 2.119 178.679 176.600 -0.067 0.000 0.989 210 E CA 1.109 57.483 56.400 -0.043 0.000 0.800 210 E CB -0.280 29.395 29.700 -0.041 0.000 0.746 210 E HN 0.599 nan 8.360 nan 0.000 0.452 211 A N 0.408 123.175 122.820 -0.088 0.000 2.121 211 A HA 0.006 4.315 4.320 -0.019 0.000 0.218 211 A C 2.054 179.577 177.584 -0.103 0.000 1.154 211 A CA 1.373 53.353 52.037 -0.095 0.000 0.679 211 A CB -0.252 18.681 19.000 -0.113 0.000 0.795 211 A HN 0.264 nan 8.150 nan 0.000 0.458 212 A N -1.436 121.318 122.820 -0.110 0.000 2.308 212 A HA 0.503 4.812 4.320 -0.019 0.000 0.217 212 A C 1.342 178.861 177.584 -0.110 0.000 1.216 212 A CA 0.997 52.958 52.037 -0.128 0.000 0.864 212 A CB -0.877 18.021 19.000 -0.169 0.000 0.902 212 A HN 2.022 nan 8.150 nan 0.000 0.499 216 Y N 1.307 121.682 120.300 0.126 0.000 2.446 216 Y HA 0.709 5.247 4.550 -0.020 0.000 0.345 216 Y C -1.655 174.441 175.900 0.326 0.000 0.984 216 Y CA -1.164 57.064 58.100 0.213 0.000 1.058 216 Y CB 1.498 40.041 38.460 0.139 0.000 1.220 216 Y HN 0.527 nan 8.280 nan 0.000 0.455 217 F N 6.198 125.780 119.950 -0.612 0.000 2.607 217 F HA 0.515 5.030 4.527 -0.020 0.000 0.322 217 F C -1.465 173.848 175.800 -0.812 0.000 1.176 217 F CA -0.773 56.851 58.000 -0.627 0.000 0.977 217 F CB 1.013 39.595 39.000 -0.695 0.000 1.242 217 F HN 0.523 nan 8.300 nan 0.000 0.465 218 R N 5.903 125.641 120.500 -1.270 0.000 2.407 218 R HA 0.746 5.075 4.340 -0.019 0.000 0.303 218 R C -1.684 174.135 176.300 -0.802 0.000 0.981 218 R CA -0.349 55.255 56.100 -0.827 0.000 0.905 218 R CB 0.753 30.797 30.300 -0.427 0.000 1.099 218 R HN 0.673 nan 8.270 nan 0.000 0.459 219 I N 3.925 124.182 120.570 -0.521 0.000 2.493 219 I HA 0.329 4.488 4.170 -0.019 0.000 0.279 219 I C -0.265 175.681 176.117 -0.284 0.000 1.045 219 I CA -0.927 60.133 61.300 -0.401 0.000 1.106 219 I CB 2.093 39.814 38.000 -0.465 0.000 1.216 219 I HN 0.788 nan 8.210 nan 0.000 0.459 220 A N 5.555 128.260 122.820 -0.191 0.000 3.030 220 A HA 0.558 4.867 4.320 -0.019 0.000 0.273 220 A C 0.754 178.264 177.584 -0.123 0.000 1.841 220 A CA -0.113 51.850 52.037 -0.125 0.000 1.479 220 A CB -0.546 18.405 19.000 -0.082 0.000 1.048 220 A HN 0.720 nan 8.150 nan 0.000 0.612 221 A N 2.099 124.829 122.820 -0.151 0.000 2.328 221 A HA 0.571 4.880 4.320 -0.019 0.000 0.284 221 A C 0.723 178.232 177.584 -0.126 0.000 1.160 221 A CA -0.229 51.728 52.037 -0.132 0.000 0.818 221 A CB 0.036 18.968 19.000 -0.115 0.000 1.087 221 A HN 0.551 nan 8.150 nan 0.000 0.504 222 T N 2.295 116.765 114.554 -0.140 0.000 2.901 222 T HA 0.138 4.477 4.350 -0.019 0.000 0.301 222 T C 0.186 174.839 174.700 -0.079 0.000 1.012 222 T CA 0.208 62.219 62.100 -0.148 0.000 1.135 222 T CB 0.308 68.998 68.868 -0.297 0.000 0.936 222 T HN 0.721 nan 8.240 nan 0.000 0.539 223 D N 1.346 121.742 120.400 -0.007 0.000 2.414 223 D HA -0.006 4.622 4.640 -0.019 0.000 0.242 223 D C 1.015 177.340 176.300 0.043 0.000 1.129 223 D CA 0.445 54.376 54.000 -0.116 0.000 0.885 223 D CB 0.266 40.924 40.800 -0.237 0.000 1.198 223 D HN 0.742 nan 8.370 nan 0.000 0.437 224 H N -0.879 118.255 119.070 0.107 0.000 3.882 224 H HA -0.181 4.361 4.556 -0.022 0.000 0.165 224 H C 0.308 175.637 175.328 0.001 0.000 0.896 224 H CA 1.173 57.247 56.048 0.043 0.000 1.243 224 H CB -2.214 27.667 29.762 0.198 0.000 0.958 224 H HN 0.317 nan 8.280 nan 0.000 0.400 225 V N -4.219 115.756 119.914 0.103 0.000 3.158 225 V HA 0.533 4.641 4.120 -0.019 0.000 0.311 225 V C 0.262 176.418 176.094 0.105 0.000 1.181 225 V CA -1.030 61.335 62.300 0.109 0.000 1.054 225 V CB 3.016 34.834 31.823 -0.008 0.000 1.085 225 V HN 0.331 nan 8.190 nan 0.000 0.446 226 W N 2.241 123.545 121.300 0.007 0.000 2.251 226 W HA 0.398 5.045 4.660 -0.023 0.000 0.327 226 W C -2.555 173.912 176.519 -0.085 0.000 1.361 226 W CA -1.397 55.904 57.345 -0.073 0.000 1.234 226 W CB 0.948 30.377 29.460 -0.050 0.000 1.212 226 W HN 0.500 nan 8.180 nan 0.000 0.557 227 P HA -0.050 nan 4.420 nan 0.000 0.266 227 P C -0.014 177.006 177.300 -0.466 0.000 1.195 227 P CA 0.651 63.331 63.100 -0.700 0.000 0.768 227 P CB 0.562 31.738 31.700 -0.873 0.000 0.838 228 T N 1.104 115.571 114.554 -0.145 0.000 2.802 228 T HA 0.135 4.473 4.350 -0.019 0.000 0.305 228 T C -1.802 172.993 174.700 0.159 0.000 1.053 228 T CA -1.332 60.791 62.100 0.039 0.000 1.058 228 T CB -0.108 68.775 68.868 0.025 0.000 0.988 228 T HN 0.180 nan 8.240 nan 0.000 0.539 229 P HA -0.062 nan 4.420 nan 0.000 0.216 229 P C 1.276 178.753 177.300 0.296 0.000 1.150 229 P CA 0.969 64.306 63.100 0.395 0.000 0.837 229 P CB 0.039 31.850 31.700 0.185 0.000 0.786 230 E N -0.637 119.664 120.200 0.168 0.000 2.051 230 E HA -0.172 4.166 4.350 -0.019 0.000 0.192 230 E C 1.768 178.444 176.600 0.126 0.000 0.991 230 E CA 1.346 57.822 56.400 0.127 0.000 0.799 230 E CB -1.132 28.613 29.700 0.074 0.000 0.748 230 E HN 0.383 nan 8.360 nan 0.000 0.449 231 N N 0.010 118.763 118.700 0.088 0.000 2.069 231 N HA -0.135 4.593 4.740 -0.019 0.000 0.191 231 N C 1.801 177.410 175.510 0.166 0.000 1.031 231 N CA 1.142 54.240 53.050 0.079 0.000 0.852 231 N CB -0.148 38.352 38.487 0.022 0.000 1.018 231 N HN 0.096 nan 8.380 nan 0.000 0.423 232 I N 0.919 121.553 120.570 0.106 0.000 2.252 232 I HA -0.198 3.961 4.170 -0.019 0.000 0.245 232 I C 1.499 177.741 176.117 0.209 0.000 1.102 232 I CA 0.930 62.257 61.300 0.045 0.000 1.385 232 I CB -0.269 37.502 38.000 -0.382 0.000 1.064 232 I HN 0.071 nan 8.210 nan 0.000 0.414 233 D N 0.738 121.298 120.400 0.268 0.000 2.123 233 D HA -0.210 4.419 4.640 -0.019 0.000 0.196 233 D C 2.185 178.627 176.300 0.236 0.000 0.992 233 D CA 1.147 55.303 54.000 0.259 0.000 0.833 233 D CB -0.272 40.671 40.800 0.239 0.000 0.954 233 D HN 0.220 nan 8.370 nan 0.000 0.455 234 R N -0.509 120.137 120.500 0.242 0.000 2.073 234 R HA -0.164 4.165 4.340 -0.019 0.000 0.234 234 R C 2.289 178.818 176.300 0.382 0.000 1.134 234 R CA 1.034 57.300 56.100 0.278 0.000 0.952 234 R CB -0.526 29.907 30.300 0.222 0.000 0.850 234 R HN 0.151 nan 8.270 nan 0.000 0.433 235 F N 1.321 121.426 119.950 0.259 0.000 2.134 235 F HA -0.142 4.375 4.527 -0.017 0.000 0.299 235 F C 1.776 177.758 175.800 0.302 0.000 1.097 235 F CA 1.450 59.639 58.000 0.316 0.000 1.264 235 F CB -0.340 38.864 39.000 0.339 0.000 1.001 235 F HN 0.003 nan 8.300 nan 0.000 0.479 236 L N -0.167 121.121 121.223 0.109 0.000 2.046 236 L HA -0.212 4.117 4.340 -0.019 0.000 0.208 236 L C 2.787 179.656 176.870 -0.001 0.000 1.077 236 L CA 1.229 56.063 54.840 -0.009 0.000 0.747 236 L CB -1.225 40.898 42.059 0.106 0.000 0.896 236 L HN 0.256 nan 8.230 nan 0.000 0.432 237 A N -0.128 122.738 122.820 0.075 0.000 1.898 237 A HA -0.260 4.048 4.320 -0.019 0.000 0.216 237 A C 2.191 179.760 177.584 -0.024 0.000 1.181 237 A CA 1.475 53.545 52.037 0.055 0.000 0.620 237 A CB -0.825 18.244 19.000 0.115 0.000 0.819 237 A HN 0.441 nan 8.150 nan 0.000 0.442 238 F N -0.840 118.980 119.950 -0.217 0.000 2.134 238 F HA -0.226 4.289 4.527 -0.020 0.000 0.299 238 F C 2.141 177.650 175.800 -0.485 0.000 1.097 238 F CA 2.097 59.819 58.000 -0.462 0.000 1.264 238 F CB -0.421 38.062 39.000 -0.862 0.000 1.001 238 F HN 0.359 nan 8.300 nan 0.000 0.479 239 Y N 1.574 121.448 120.300 -0.710 0.000 2.224 239 Y HA -0.147 4.392 4.550 -0.018 0.000 0.289 239 Y C 2.352 177.929 175.900 -0.538 0.000 1.146 239 Y CA 1.767 59.389 58.100 -0.797 0.000 1.182 239 Y CB -0.543 37.439 38.460 -0.797 0.000 0.983 239 Y HN 0.008 nan 8.280 nan 0.000 0.524 240 R N -0.754 119.458 120.500 -0.481 0.000 2.237 240 R HA -0.060 4.268 4.340 -0.019 0.000 0.219 240 R C 1.658 177.724 176.300 -0.390 0.000 1.080 240 R CA 1.514 57.370 56.100 -0.406 0.000 0.995 240 R CB -0.353 29.855 30.300 -0.154 0.000 0.875 240 R HN 0.481 nan 8.270 nan 0.000 0.462 241 T N -2.308 111.993 114.554 -0.421 0.000 3.105 241 T HA 0.279 4.617 4.350 -0.019 0.000 0.253 241 T C 0.596 175.066 174.700 -0.384 0.000 1.047 241 T CA -0.295 61.611 62.100 -0.323 0.000 0.944 241 T CB 0.107 68.844 68.868 -0.219 0.000 1.016 241 T HN -0.060 nan 8.240 nan 0.000 0.544 242 L N 2.182 123.062 121.223 -0.572 0.000 2.439 242 L HA 0.385 4.713 4.340 -0.019 0.000 0.269 242 L C -1.853 174.836 176.870 -0.301 0.000 1.179 242 L CA -2.105 52.420 54.840 -0.524 0.000 0.828 242 L CB 0.050 41.671 42.059 -0.730 0.000 1.106 242 L HN 0.043 nan 8.230 nan 0.000 0.467 243 P HA -0.020 nan 4.420 nan 0.000 0.271 243 P C 0.134 177.387 177.300 -0.079 0.000 1.244 243 P CA -0.408 62.646 63.100 -0.077 0.000 0.793 243 P CB 0.459 32.160 31.700 0.002 0.000 0.984 244 Q N 0.859 120.636 119.800 -0.040 0.000 2.167 244 Q HA -0.177 4.151 4.340 -0.019 0.000 0.202 244 Q C 0.403 176.442 176.000 0.065 0.000 0.970 244 Q CA 1.635 57.430 55.803 -0.012 0.000 0.855 244 Q CB -0.143 28.597 28.738 0.003 0.000 0.911 244 Q HN 0.484 nan 8.270 nan 0.000 0.438 245 D N -0.384 120.065 120.400 0.082 0.000 2.358 245 D HA 0.172 4.801 4.640 -0.019 0.000 0.224 245 D C -0.304 176.092 176.300 0.159 0.000 1.123 245 D CA -0.004 54.075 54.000 0.133 0.000 0.833 245 D CB -0.038 40.812 40.800 0.083 0.000 0.946 245 D HN 0.257 nan 8.370 nan 0.000 0.505 246 A N 0.543 123.449 122.820 0.142 0.000 2.477 246 A HA 0.304 4.612 4.320 -0.019 0.000 0.246 246 A C -0.458 177.289 177.584 0.270 0.000 1.078 246 A CA -0.561 51.601 52.037 0.208 0.000 0.770 246 A CB 0.274 19.310 19.000 0.060 0.000 1.011 246 A HN 0.455 nan 8.150 nan 0.000 0.494 247 W N 4.331 125.750 121.300 0.199 0.000 2.475 247 W HA 0.542 5.189 4.660 -0.022 0.000 0.317 247 W C -1.861 174.792 176.519 0.223 0.000 1.046 247 W CA -0.889 56.575 57.345 0.197 0.000 1.215 247 W CB 1.253 30.799 29.460 0.143 0.000 1.335 247 W HN 0.524 nan 8.180 nan 0.000 0.471 248 L N 6.329 127.568 121.223 0.027 0.000 2.280 248 L HA 0.133 4.462 4.340 -0.019 0.000 0.287 248 L C -0.416 176.488 176.870 0.057 0.000 1.023 248 L CA -0.792 54.042 54.840 -0.010 0.000 0.819 248 L CB 1.036 42.893 42.059 -0.337 0.000 1.212 248 L HN 0.377 nan 8.230 nan 0.000 0.420 249 H N 3.806 122.987 119.070 0.186 0.000 2.685 249 H HA 0.395 4.939 4.556 -0.020 0.000 0.286 249 H C -0.876 174.553 175.328 0.168 0.000 1.102 249 H CA -0.423 55.802 56.048 0.294 0.000 1.254 249 H CB 0.275 30.272 29.762 0.392 0.000 1.397 249 H HN 0.229 nan 8.280 nan 0.000 0.473 250 F N 3.995 123.866 119.950 -0.133 0.000 2.389 250 F HA 0.298 4.814 4.527 -0.019 0.000 0.337 250 F C 0.547 176.268 175.800 -0.132 0.000 1.112 250 F CA 0.065 57.995 58.000 -0.116 0.000 1.192 250 F CB 0.762 39.698 39.000 -0.105 0.000 1.185 250 F HN 0.757 nan 8.300 nan 0.000 0.552 251 H N -1.204 117.942 119.070 0.127 0.000 3.094 251 H HA 0.654 5.198 4.556 -0.021 0.000 0.346 251 H C -1.284 174.067 175.328 0.039 0.000 1.238 251 H CA -0.732 55.391 56.048 0.124 0.000 1.209 251 H CB 1.142 31.097 29.762 0.322 0.000 1.911 251 H HN 0.478 nan 8.280 nan 0.000 0.540 252 S N 1.880 117.567 115.700 -0.022 0.000 4.163 252 S HA 0.291 4.749 4.470 -0.019 0.000 0.246 252 S C 0.710 175.314 174.600 0.008 0.000 1.069 252 S CA -0.035 58.084 58.200 -0.135 0.000 1.544 252 S CB 0.985 64.119 63.200 -0.110 0.000 1.166 252 S HN 0.689 nan 8.310 nan 0.000 0.747 253 E N 1.219 121.391 120.200 -0.046 0.000 2.045 253 E HA 0.341 4.680 4.350 -0.019 0.000 0.190 253 E C 1.809 178.419 176.600 0.016 0.000 0.968 253 E CA 1.352 57.731 56.400 -0.034 0.000 0.813 253 E CB -0.734 28.937 29.700 -0.048 0.000 0.780 253 E HN 0.652 nan 8.360 nan 0.000 0.455 254 A N -0.600 122.235 122.820 0.026 0.000 2.081 254 A HA 0.389 4.698 4.320 -0.019 0.000 0.214 254 A C 1.649 179.291 177.584 0.097 0.000 1.158 254 A CA 0.860 52.933 52.037 0.060 0.000 0.724 254 A CB -0.457 18.579 19.000 0.060 0.000 0.826 254 A HN 0.585 nan 8.150 nan 0.000 0.463 255 G N -1.466 107.391 108.800 0.096 0.000 2.182 255 G HA2 -0.186 3.762 3.960 -0.019 0.000 0.248 255 G HA3 -0.186 3.762 3.960 -0.019 0.000 0.248 255 G C 0.514 175.482 174.900 0.114 0.000 1.042 255 G CA 0.508 45.686 45.100 0.131 0.000 0.775 255 G HN 0.745 nan 8.290 nan 0.000 0.501 256 V N -0.482 119.480 119.914 0.081 0.000 3.938 256 V HA 0.492 4.600 4.120 -0.019 0.000 0.193 256 V C 2.840 178.950 176.094 0.025 0.000 1.148 256 V CA 1.783 64.136 62.300 0.088 0.000 1.354 256 V CB -1.071 30.813 31.823 0.103 0.000 1.627 256 V HN 0.550 nan 8.190 nan 0.000 0.512 257 G N 0.342 109.100 108.800 -0.070 0.000 2.552 257 G HA2 -0.234 3.714 3.960 -0.019 0.000 0.216 257 G HA3 -0.234 3.714 3.960 -0.019 0.000 0.216 257 G C 1.633 176.570 174.900 0.061 0.000 1.240 257 G CA 1.215 46.258 45.100 -0.095 0.000 0.796 257 G HN 0.388 nan 8.290 nan 0.000 0.568 258 R N -0.481 120.013 120.500 -0.010 0.000 2.075 258 R HA -0.006 4.323 4.340 -0.019 0.000 0.232 258 R C 2.947 179.254 176.300 0.012 0.000 1.126 258 R CA 1.588 57.677 56.100 -0.018 0.000 0.963 258 R CB -0.683 29.579 30.300 -0.063 0.000 0.858 258 R HN 0.310 nan 8.270 nan 0.000 0.435 259 T N 0.212 114.767 114.554 0.001 0.000 2.684 259 T HA -0.142 4.197 4.350 -0.019 0.000 0.267 259 T C 1.805 176.471 174.700 -0.057 0.000 1.036 259 T CA 1.965 64.058 62.100 -0.010 0.000 1.148 259 T CB -0.281 68.620 68.868 0.056 0.000 0.863 259 T HN 0.328 nan 8.240 nan 0.000 0.436 260 T N 1.883 116.470 114.554 0.055 0.000 2.821 260 T HA 0.041 4.379 4.350 -0.019 0.000 0.267 260 T C 2.405 177.134 174.700 0.048 0.000 1.046 260 T CA 1.003 63.172 62.100 0.113 0.000 1.139 260 T CB -0.535 68.496 68.868 0.271 0.000 0.871 260 T HN 0.419 nan 8.240 nan 0.000 0.454 261 A N 1.025 123.850 122.820 0.008 0.000 1.908 261 A HA 0.045 4.353 4.320 -0.019 0.000 0.218 261 A C 0.962 178.086 177.584 -0.766 0.000 1.181 261 A CA 1.079 52.820 52.037 -0.492 0.000 0.627 261 A CB -0.808 17.759 19.000 -0.721 0.000 0.818 261 A HN 0.398 nan 8.150 nan 0.000 0.445 270 K N 0.762 121.188 120.400 0.043 0.000 2.365 270 K HA 0.148 4.456 4.320 -0.019 0.000 0.197 270 K C 0.068 176.700 176.600 0.053 0.000 1.042 270 K CA 0.824 57.169 56.287 0.096 0.000 0.987 270 K CB 0.364 32.920 32.500 0.093 0.000 0.779 270 K HN 0.208 nan 8.250 nan 0.000 0.484 271 N N 0.919 119.645 118.700 0.043 0.000 2.703 271 N HA 0.102 4.831 4.740 -0.019 0.000 0.283 271 N C -2.410 173.129 175.510 0.048 0.000 1.851 271 N CA -0.872 52.202 53.050 0.039 0.000 0.826 271 N CB 1.572 40.081 38.487 0.037 0.000 1.239 271 N HN 0.099 nan 8.380 nan 0.000 0.495 272 P HA -0.112 nan 4.420 nan 0.000 0.225 272 P C 1.218 178.527 177.300 0.014 0.000 1.148 272 P CA 1.045 64.141 63.100 -0.006 0.000 0.779 272 P CB 0.343 32.013 31.700 -0.050 0.000 0.780 273 S N -1.396 114.320 115.700 0.027 0.000 2.527 273 S HA 0.041 4.500 4.470 -0.019 0.000 0.222 273 S C 0.921 175.563 174.600 0.069 0.000 0.985 273 S CA -0.168 58.054 58.200 0.035 0.000 0.921 273 S CB -1.014 62.197 63.200 0.020 0.000 0.772 273 S HN -0.097 nan 8.310 nan 0.000 0.529 274 V N 3.997 123.963 119.914 0.088 0.000 2.555 274 V HA 0.350 4.458 4.120 -0.019 0.000 0.286 274 V C 0.902 177.087 176.094 0.152 0.000 1.044 274 V CA -0.385 61.975 62.300 0.101 0.000 1.026 274 V CB 0.820 32.697 31.823 0.089 0.000 0.981 274 V HN 0.632 nan 8.190 nan 0.000 0.480 275 S N 4.797 120.563 115.700 0.109 0.000 2.576 275 S HA 0.118 4.576 4.470 -0.019 0.000 0.272 275 S C 0.957 175.546 174.600 -0.019 0.000 1.352 275 S CA -0.318 57.922 58.200 0.067 0.000 1.021 275 S CB 0.684 63.904 63.200 0.032 0.000 0.887 275 S HN 0.663 nan 8.310 nan 0.000 0.542 276 L N 1.742 122.789 121.223 -0.293 0.000 2.042 276 L HA -0.063 4.265 4.340 -0.019 0.000 0.210 276 L C 2.487 179.285 176.870 -0.120 0.000 1.076 276 L CA 2.172 56.752 54.840 -0.432 0.000 0.749 276 L CB -1.014 40.567 42.059 -0.798 0.000 0.893 276 L HN 0.981 nan 8.230 nan 0.000 0.432 277 K N -0.773 119.587 120.400 -0.066 0.000 2.032 277 K HA -0.215 4.094 4.320 -0.019 0.000 0.209 277 K C 1.822 178.520 176.600 0.164 0.000 1.048 277 K CA 1.902 58.217 56.287 0.046 0.000 0.927 277 K CB -0.264 32.179 32.500 -0.096 0.000 0.712 277 K HN 0.402 nan 8.250 nan 0.000 0.441 278 D N 0.869 121.349 120.400 0.132 0.000 2.117 278 D HA -0.162 4.467 4.640 -0.019 0.000 0.197 278 D C 2.014 178.431 176.300 0.194 0.000 0.987 278 D CA 0.949 55.066 54.000 0.196 0.000 0.829 278 D CB -0.053 40.828 40.800 0.136 0.000 0.961 278 D HN 0.218 nan 8.370 nan 0.000 0.460 279 I N 1.083 121.736 120.570 0.138 0.000 2.142 279 I HA -0.224 3.935 4.170 -0.019 0.000 0.240 279 I C 2.643 178.846 176.117 0.144 0.000 1.078 279 I CA 0.836 62.210 61.300 0.122 0.000 1.343 279 I CB -1.109 36.951 38.000 0.100 0.000 1.046 279 I HN 0.061 nan 8.210 nan 0.000 0.405 280 L N -0.916 120.393 121.223 0.145 0.000 2.042 280 L HA -0.268 4.060 4.340 -0.019 0.000 0.210 280 L C 2.736 179.770 176.870 0.274 0.000 1.076 280 L CA 1.697 56.606 54.840 0.115 0.000 0.749 280 L CB -0.962 41.089 42.059 -0.014 0.000 0.893 280 L HN 0.153 nan 8.230 nan 0.000 0.432 281 Y N 0.738 121.183 120.300 0.242 0.000 2.114 281 Y HA -0.255 4.291 4.550 -0.007 0.000 0.284 281 Y C 2.995 179.002 175.900 0.179 0.000 1.143 281 Y CA 1.846 60.100 58.100 0.256 0.000 1.135 281 Y CB -0.152 38.468 38.460 0.267 0.000 0.980 281 Y HN 0.160 nan 8.280 nan 0.000 0.499 282 R N -0.257 120.425 120.500 0.303 0.000 2.115 282 R HA -0.156 4.173 4.340 -0.019 0.000 0.230 282 R C 1.691 178.056 176.300 0.108 0.000 1.111 282 R CA 1.398 57.599 56.100 0.168 0.000 0.976 282 R CB -0.524 29.852 30.300 0.125 0.000 0.870 282 R HN 0.271 nan 8.270 nan 0.000 0.445 283 Q N 0.449 120.318 119.800 0.116 0.000 2.224 283 Q HA -0.153 4.176 4.340 -0.019 0.000 0.203 283 Q C 1.795 177.838 176.000 0.071 0.000 0.970 283 Q CA 1.715 57.565 55.803 0.078 0.000 0.865 283 Q CB -0.302 28.482 28.738 0.077 0.000 0.922 283 Q HN 0.628 nan 8.270 nan 0.000 0.445 284 H N 0.888 119.948 119.070 -0.017 0.000 2.372 284 H HA 0.051 4.573 4.556 -0.057 0.000 0.301 284 H C 1.268 176.559 175.328 -0.063 0.000 1.065 284 H CA 1.480 57.466 56.048 -0.104 0.000 1.364 284 H CB 0.275 29.903 29.762 -0.223 0.000 1.406 284 H HN 0.201 nan 8.280 nan 0.000 0.521 285 E N 0.358 120.426 120.200 -0.220 0.000 2.478 285 E HA -0.023 4.316 4.350 -0.019 0.000 0.198 285 E C 1.558 178.073 176.600 -0.142 0.000 1.046 285 E CA 0.880 57.135 56.400 -0.242 0.000 0.870 285 E CB 0.049 29.722 29.700 -0.045 0.000 0.818 285 E HN 0.774 nan 8.360 nan 0.000 0.527 286 I N -4.116 116.402 120.570 -0.087 0.000 3.793 286 I HA 0.355 4.514 4.170 -0.019 0.000 0.315 286 I C 1.202 177.289 176.117 -0.050 0.000 1.275 286 I CA 0.389 61.664 61.300 -0.043 0.000 1.214 286 I CB 0.513 38.511 38.000 -0.003 0.000 1.018 286 I HN 0.029 nan 8.210 nan 0.000 0.439 287 G N 0.785 109.527 108.800 -0.097 0.000 2.198 287 G HA2 -0.093 3.856 3.960 -0.019 0.000 0.156 287 G HA3 -0.093 3.856 3.960 -0.019 0.000 0.156 287 G C 0.365 175.270 174.900 0.008 0.000 1.012 287 G CA -0.409 44.661 45.100 -0.051 0.000 0.692 287 G HN 0.747 nan 8.290 nan 0.000 0.492 288 G N -0.632 108.173 108.800 0.009 0.000 2.557 288 G HA2 0.643 4.591 3.960 -0.019 0.000 0.302 288 G HA3 0.643 4.591 3.960 -0.019 0.000 0.302 288 G C -0.289 174.715 174.900 0.173 0.000 1.311 288 G CA -0.830 44.328 45.100 0.097 0.000 1.030 288 G HN 0.606 nan 8.290 nan 0.000 0.509 289 F N -0.553 119.375 119.950 -0.038 0.000 2.382 289 F HA 0.485 5.006 4.527 -0.010 0.000 0.331 289 F C -0.247 175.255 175.800 -0.497 0.000 1.121 289 F CA -0.866 56.996 58.000 -0.230 0.000 1.183 289 F CB 1.008 39.810 39.000 -0.330 0.000 1.207 289 F HN 0.391 nan 8.300 nan 0.000 0.555 290 Y N 5.704 124.792 120.300 -2.020 0.000 2.383 290 Y HA 0.206 4.749 4.550 -0.012 0.000 0.344 290 Y C -0.673 174.552 175.900 -1.125 0.000 0.986 290 Y CA -0.421 56.663 58.100 -1.692 0.000 1.175 290 Y CB 0.285 37.184 38.460 -2.601 0.000 1.152 290 Y HN 0.683 nan 8.280 nan 0.000 0.511 291 Y N 4.719 124.508 120.300 -0.851 0.000 2.645 291 Y HA 0.285 4.831 4.550 -0.006 0.000 0.307 291 Y C 1.121 176.697 175.900 -0.539 0.000 1.151 291 Y CA -0.261 57.620 58.100 -0.365 0.000 1.291 291 Y CB 0.195 38.603 38.460 -0.086 0.000 1.135 291 Y HN 0.751 nan 8.280 nan 0.000 0.523 292 G N -0.248 107.887 108.800 -1.108 0.000 2.613 292 G HA2 0.315 4.263 3.960 -0.019 0.000 0.303 292 G HA3 0.315 4.263 3.960 -0.019 0.000 0.303 292 G C -0.780 174.182 174.900 0.103 0.000 1.312 292 G CA -0.730 44.068 45.100 -0.504 0.000 1.036 292 G HN 0.148 nan 8.290 nan 0.000 0.513 293 E N -0.772 119.565 120.200 0.229 0.000 2.383 293 E HA 0.443 4.782 4.350 -0.019 0.000 0.264 293 E C -0.836 176.019 176.600 0.425 0.000 1.050 293 E CA 0.380 56.924 56.400 0.240 0.000 0.896 293 E CB 0.932 30.701 29.700 0.114 0.000 0.982 293 E HN 0.409 nan 8.360 nan 0.000 0.424 294 F N -0.942 119.069 119.950 0.102 0.000 2.770 294 F HA 0.390 4.920 4.527 0.005 0.000 0.313 294 F C -3.028 172.735 175.800 -0.062 0.000 1.154 294 F CA -2.600 55.425 58.000 0.042 0.000 0.923 294 F CB 0.509 39.608 39.000 0.164 0.000 1.301 294 F HN 0.107 nan 8.300 nan 0.000 0.449 295 P HA 0.276 nan 4.420 nan 0.000 0.266 295 P C -0.293 176.800 177.300 -0.345 0.000 1.419 295 P CA 0.317 63.242 63.100 -0.293 0.000 1.112 295 P CB 0.027 31.509 31.700 -0.363 0.000 1.438 296 I N 3.752 123.966 120.570 -0.595 0.000 2.587 296 I HA 0.017 4.176 4.170 -0.019 0.000 0.284 296 I C 0.919 176.921 176.117 -0.192 0.000 1.134 296 I CA 0.554 61.542 61.300 -0.519 0.000 1.410 296 I CB 0.144 37.860 38.000 -0.473 0.000 1.392 296 I HN 0.141 nan 8.210 nan 0.000 0.545 297 K N 4.996 125.345 120.400 -0.086 0.000 2.397 297 K HA 0.611 4.919 4.320 -0.019 0.000 0.253 297 K C -0.671 175.915 176.600 -0.024 0.000 0.932 297 K CA -0.756 55.504 56.287 -0.046 0.000 0.795 297 K CB 2.448 34.931 32.500 -0.028 0.000 1.159 297 K HN 0.698 nan 8.250 nan 0.000 0.424 298 T N -0.593 113.951 114.554 -0.017 0.000 2.916 298 T HA 0.420 4.758 4.350 -0.019 0.000 0.305 298 T C -0.608 174.089 174.700 -0.005 0.000 1.119 298 T CA -1.161 60.934 62.100 -0.008 0.000 1.008 298 T CB 1.418 70.279 68.868 -0.012 0.000 1.129 298 T HN 0.257 nan 8.240 nan 0.000 0.480 299 K N 1.482 121.883 120.400 0.001 0.000 2.336 299 K HA 0.199 4.508 4.320 -0.019 0.000 0.262 299 K C 0.981 177.596 176.600 0.024 0.000 0.992 299 K CA -0.265 56.032 56.287 0.017 0.000 0.927 299 K CB 0.275 32.793 32.500 0.030 0.000 0.956 299 K HN 0.551 nan 8.250 nan 0.000 0.495 300 D N 1.950 122.371 120.400 0.036 0.000 2.158 300 D HA -0.210 4.418 4.640 -0.019 0.000 0.197 300 D C 1.384 177.728 176.300 0.072 0.000 0.995 300 D CA 1.625 55.653 54.000 0.046 0.000 0.846 300 D CB 0.064 40.890 40.800 0.043 0.000 0.941 300 D HN 0.568 nan 8.370 nan 0.000 0.456 301 K N 0.348 120.801 120.400 0.088 0.000 2.362 301 K HA -0.063 4.246 4.320 -0.019 0.000 0.200 301 K C 0.567 177.268 176.600 0.168 0.000 1.046 301 K CA 1.048 57.417 56.287 0.136 0.000 0.952 301 K CB 0.247 32.838 32.500 0.153 0.000 0.753 301 K HN -0.064 nan 8.250 nan 0.000 0.466 302 D N 1.186 121.611 120.400 0.043 0.000 2.424 302 D HA 0.011 4.639 4.640 -0.019 0.000 0.220 302 D C 1.000 177.148 176.300 -0.253 0.000 1.150 302 D CA 0.281 54.175 54.000 -0.177 0.000 0.831 302 D CB 0.900 41.595 40.800 -0.175 0.000 0.981 302 D HN 0.342 nan 8.370 nan 0.000 0.500 303 S N 0.366 116.046 115.700 -0.033 0.000 2.442 303 S HA -0.138 4.320 4.470 -0.019 0.000 0.236 303 S C 1.966 176.592 174.600 0.043 0.000 1.007 303 S CA 0.133 58.337 58.200 0.008 0.000 0.965 303 S CB -0.807 62.433 63.200 0.066 0.000 0.773 303 S HN 0.582 nan 8.310 nan 0.000 0.504 304 W N 2.099 123.435 121.300 0.061 0.000 2.465 304 W HA 0.095 4.749 4.660 -0.011 0.000 0.268 304 W C 1.110 177.735 176.519 0.177 0.000 1.242 304 W CA 0.650 58.053 57.345 0.097 0.000 1.248 304 W CB -0.605 28.896 29.460 0.068 0.000 1.118 304 W HN 0.310 nan 8.180 nan 0.000 0.587 305 K N 0.675 120.708 120.400 -0.610 0.000 2.296 305 K HA -0.039 4.270 4.320 -0.019 0.000 0.200 305 K C 2.101 178.682 176.600 -0.031 0.000 1.048 305 K CA 1.637 57.578 56.287 -0.577 0.000 0.966 305 K CB -0.296 31.674 32.500 -0.882 0.000 0.754 305 K HN -0.024 nan 8.250 nan 0.000 0.466 306 T N 2.391 116.984 114.554 0.064 0.000 2.635 306 T HA -0.227 4.111 4.350 -0.019 0.000 0.267 306 T C 1.819 176.593 174.700 0.125 0.000 1.040 306 T CA 2.038 64.229 62.100 0.151 0.000 1.156 306 T CB -0.183 68.721 68.868 0.059 0.000 0.863 306 T HN 0.445 nan 8.240 nan 0.000 0.430 307 K N 0.319 120.725 120.400 0.010 0.000 2.211 307 K HA -0.084 4.225 4.320 -0.019 0.000 0.203 307 K C 1.818 178.405 176.600 -0.021 0.000 1.050 307 K CA 1.354 57.607 56.287 -0.057 0.000 0.945 307 K CB -0.511 31.864 32.500 -0.208 0.000 0.732 307 K HN 0.412 nan 8.250 nan 0.000 0.451 308 Y N -0.254 120.158 120.300 0.187 0.000 2.314 308 Y HA -0.106 4.431 4.550 -0.021 0.000 0.293 308 Y C 1.718 177.692 175.900 0.123 0.000 1.129 308 Y CA 0.701 58.899 58.100 0.164 0.000 1.201 308 Y CB -0.106 38.439 38.460 0.142 0.000 0.999 308 Y HN -0.023 nan 8.280 nan 0.000 0.541 309 Y N -0.052 120.416 120.300 0.281 0.000 2.263 309 Y HA -0.143 4.401 4.550 -0.010 0.000 0.292 309 Y C 2.307 178.330 175.900 0.205 0.000 1.130 309 Y CA 0.929 59.185 58.100 0.261 0.000 1.179 309 Y CB -0.365 38.225 38.460 0.218 0.000 0.998 309 Y HN -0.033 nan 8.280 nan 0.000 0.532 310 R N -0.087 120.577 120.500 0.274 0.000 2.075 310 R HA -0.173 4.155 4.340 -0.019 0.000 0.232 310 R C 2.179 178.551 176.300 0.120 0.000 1.126 310 R CA 1.489 57.679 56.100 0.151 0.000 0.963 310 R CB -0.336 30.019 30.300 0.092 0.000 0.858 310 R HN 0.431 nan 8.270 nan 0.000 0.435 311 E N 1.541 121.819 120.200 0.129 0.000 2.077 311 E HA -0.203 4.135 4.350 -0.019 0.000 0.193 311 E C 1.590 178.158 176.600 -0.054 0.000 0.989 311 E CA 1.293 57.696 56.400 0.005 0.000 0.800 311 E CB 0.164 29.860 29.700 -0.007 0.000 0.746 311 E HN 0.211 nan 8.360 nan 0.000 0.452 312 K N 0.213 120.683 120.400 0.118 0.000 2.097 312 K HA -0.123 4.186 4.320 -0.019 0.000 0.206 312 K C 2.229 178.809 176.600 -0.034 0.000 1.049 312 K CA 1.315 57.663 56.287 0.100 0.000 0.933 312 K CB -0.136 32.629 32.500 0.443 0.000 0.717 312 K HN 0.277 nan 8.250 nan 0.000 0.442 313 I N 1.033 121.673 120.570 0.116 0.000 2.226 313 I HA -0.199 3.959 4.170 -0.019 0.000 0.245 313 I C 1.361 177.441 176.117 -0.061 0.000 1.100 313 I CA 0.696 62.045 61.300 0.081 0.000 1.374 313 I CB -0.238 37.836 38.000 0.123 0.000 1.057 313 I HN -0.112 nan 8.210 nan 0.000 0.413 317 E N 0.982 121.165 120.200 -0.029 0.000 2.152 317 E HA -0.233 4.106 4.350 -0.019 0.000 0.192 317 E C 1.677 178.394 176.600 0.196 0.000 0.983 317 E CA 1.256 57.707 56.400 0.084 0.000 0.818 317 E CB 0.218 29.943 29.700 0.041 0.000 0.758 317 E HN 0.308 nan 8.360 nan 0.000 0.467 318 Q N 0.243 120.146 119.800 0.172 0.000 2.119 318 Q HA -0.137 4.192 4.340 -0.019 0.000 0.201 318 Q C 1.674 177.994 176.000 0.533 0.000 0.972 318 Q CA 1.094 57.114 55.803 0.361 0.000 0.847 318 Q CB -0.249 28.697 28.738 0.345 0.000 0.903 318 Q HN 0.250 nan 8.270 nan 0.000 0.433 319 F N -0.651 119.446 119.950 0.245 0.000 2.146 319 F HA -0.187 4.329 4.527 -0.019 0.000 0.298 319 F C 1.943 177.820 175.800 0.130 0.000 1.096 319 F CA 1.480 59.533 58.000 0.089 0.000 1.275 319 F CB -0.584 38.296 39.000 -0.201 0.000 1.008 319 F HN 0.248 nan 8.300 nan 0.000 0.480 320 Y N 0.869 121.217 120.300 0.081 0.000 2.151 320 Y HA -0.266 4.274 4.550 -0.017 0.000 0.284 320 Y C 2.768 178.618 175.900 -0.083 0.000 1.166 320 Y CA 2.064 60.156 58.100 -0.015 0.000 1.163 320 Y CB -0.408 38.075 38.460 0.038 0.000 0.974 320 Y HN -0.056 nan 8.280 nan 0.000 0.511 321 R N -0.774 119.744 120.500 0.029 0.000 2.092 321 R HA -0.220 4.109 4.340 -0.019 0.000 0.231 321 R C 2.181 178.264 176.300 -0.363 0.000 1.119 321 R CA 1.695 57.763 56.100 -0.054 0.000 0.970 321 R CB -0.891 29.549 30.300 0.235 0.000 0.864 321 R HN 0.562 nan 8.270 nan 0.000 0.440 322 Y N 0.956 120.854 120.300 -0.669 0.000 2.145 322 Y HA -0.236 4.302 4.550 -0.020 0.000 0.286 322 Y C 2.104 177.542 175.900 -0.772 0.000 1.145 322 Y CA 1.643 59.031 58.100 -1.185 0.000 1.148 322 Y CB -0.464 37.509 38.460 -0.812 0.000 0.981 322 Y HN -0.213 nan 8.280 nan 0.000 0.507 323 V N 0.806 120.301 119.914 -0.699 0.000 2.287 323 V HA -0.332 3.777 4.120 -0.019 0.000 0.248 323 V C 2.420 178.200 176.094 -0.523 0.000 1.053 323 V CA 2.238 64.224 62.300 -0.523 0.000 1.027 323 V CB -0.728 30.832 31.823 -0.438 0.000 0.646 323 V HN 0.440 nan 8.190 nan 0.000 0.447 324 Q N -0.113 119.341 119.800 -0.577 0.000 2.124 324 Q HA -0.184 4.144 4.340 -0.019 0.000 0.202 324 Q C 2.008 177.771 176.000 -0.394 0.000 0.977 324 Q CA 1.449 56.972 55.803 -0.466 0.000 0.850 324 Q CB -0.242 28.212 28.738 -0.474 0.000 0.901 324 Q HN 0.723 nan 8.270 nan 0.000 0.429 325 E N -0.326 119.602 120.200 -0.455 0.000 2.474 325 E HA 0.071 4.409 4.350 -0.019 0.000 0.195 325 E C 0.766 177.076 176.600 -0.483 0.000 1.039 325 E CA -0.120 56.058 56.400 -0.370 0.000 0.881 325 E CB 0.373 29.930 29.700 -0.240 0.000 0.970 325 E HN 0.297 nan 8.360 nan 0.000 0.486 326 N N 0.499 118.768 118.700 -0.717 0.000 2.145 326 N HA 0.026 4.754 4.740 -0.019 0.000 0.219 326 N C 1.377 176.252 175.510 -1.059 0.000 1.266 326 N CA 0.033 52.604 53.050 -0.799 0.000 0.902 326 N CB 0.604 38.461 38.487 -1.051 0.000 1.078 326 N HN 0.146 nan 8.380 nan 0.000 0.513 327 R N 1.194 121.091 120.500 -1.005 0.000 2.075 327 R HA 0.140 4.468 4.340 -0.019 0.000 0.232 327 R C 2.068 178.012 176.300 -0.594 0.000 1.126 327 R CA 1.376 56.867 56.100 -1.016 0.000 0.963 327 R CB -0.523 29.480 30.300 -0.496 0.000 0.858 327 R HN -0.055 nan 8.270 nan 0.000 0.435 328 A N 2.561 125.134 122.820 -0.411 0.000 1.917 328 A HA -0.225 4.083 4.320 -0.019 0.000 0.219 328 A C 1.477 178.923 177.584 -0.230 0.000 1.182 328 A CA 1.927 53.809 52.037 -0.258 0.000 0.633 328 A CB -0.596 18.285 19.000 -0.198 0.000 0.819 328 A HN 0.691 nan 8.150 nan 0.000 0.448 329 D N -2.446 117.795 120.400 -0.265 0.000 2.358 329 D HA 0.335 4.963 4.640 -0.019 0.000 0.224 329 D C 0.940 177.133 176.300 -0.178 0.000 1.123 329 D CA 0.547 54.440 54.000 -0.179 0.000 0.833 329 D CB -0.729 39.993 40.800 -0.130 0.000 0.946 329 D HN 0.860 nan 8.370 nan 0.000 0.505 330 G N 0.624 109.258 108.800 -0.276 0.000 2.198 330 G HA2 -0.359 3.589 3.960 -0.019 0.000 0.257 330 G HA3 -0.359 3.589 3.960 -0.019 0.000 0.257 330 G C 0.033 174.913 174.900 -0.034 0.000 1.042 330 G CA -0.093 44.911 45.100 -0.160 0.000 0.791 330 G HN 0.273 nan 8.290 nan 0.000 0.502 331 Y N -2.551 117.695 120.300 -0.090 0.000 3.234 331 Y HA -0.260 4.279 4.550 -0.019 0.000 0.207 331 Y C 1.874 177.795 175.900 0.035 0.000 1.316 331 Y CA 1.002 59.067 58.100 -0.058 0.000 1.309 331 Y CB -1.954 36.515 38.460 0.015 0.000 1.408 331 Y HN 0.478 nan 8.280 nan 0.000 0.544 332 Q N -0.544 119.306 119.800 0.084 0.000 2.170 332 Q HA -0.046 4.282 4.340 -0.019 0.000 0.203 332 Q C 0.745 176.840 176.000 0.159 0.000 0.976 332 Q CA 1.626 57.490 55.803 0.102 0.000 0.858 332 Q CB 0.032 28.801 28.738 0.050 0.000 0.907 332 Q HN 0.540 nan 8.270 nan 0.000 0.433 333 T N 3.377 118.051 114.554 0.199 0.000 2.733 333 T HA 0.341 4.679 4.350 -0.019 0.000 0.294 333 T C -2.387 172.560 174.700 0.413 0.000 0.956 333 T CA -1.383 60.886 62.100 0.281 0.000 0.987 333 T CB 1.488 70.553 68.868 0.328 0.000 0.920 333 T HN -0.040 nan 8.240 nan 0.000 0.470 334 P HA -0.017 nan 4.420 nan 0.000 0.270 334 P C 0.810 178.329 177.300 0.365 0.000 1.223 334 P CA -0.606 62.700 63.100 0.344 0.000 0.785 334 P CB 0.639 32.482 31.700 0.238 0.000 0.923 335 W N 2.781 124.077 121.300 -0.006 0.000 2.335 335 W HA -0.234 4.415 4.660 -0.018 0.000 0.311 335 W C 1.610 178.170 176.519 0.068 0.000 1.213 335 W CA 2.406 59.574 57.345 -0.295 0.000 1.274 335 W CB -0.970 28.279 29.460 -0.352 0.000 1.148 335 W HN 0.439 nan 8.180 nan 0.000 0.498 336 S N 0.842 116.536 115.700 -0.010 0.000 2.370 336 S HA -0.216 4.242 4.470 -0.019 0.000 0.226 336 S C 1.846 176.396 174.600 -0.083 0.000 1.033 336 S CA 1.803 59.926 58.200 -0.127 0.000 1.011 336 S CB -1.049 62.182 63.200 0.053 0.000 0.852 336 S HN 0.131 nan 8.310 nan 0.000 0.457 337 V N 0.306 120.252 119.914 0.053 0.000 2.270 337 V HA -0.118 3.990 4.120 -0.019 0.000 0.245 337 V C 2.202 178.358 176.094 0.103 0.000 1.043 337 V CA 1.867 64.216 62.300 0.081 0.000 1.014 337 V CB -1.192 30.716 31.823 0.143 0.000 0.645 337 V HN 0.718 nan 8.190 nan 0.000 0.447 338 W N 0.500 121.819 121.300 0.031 0.000 2.335 338 W HA -0.256 4.392 4.660 -0.020 0.000 0.311 338 W C 2.233 178.756 176.519 0.006 0.000 1.213 338 W CA 2.054 59.464 57.345 0.109 0.000 1.274 338 W CB -0.442 29.165 29.460 0.245 0.000 1.148 338 W HN 0.209 nan 8.180 nan 0.000 0.498 339 L N 1.722 122.852 121.223 -0.156 0.000 2.042 339 L HA -0.220 4.109 4.340 -0.019 0.000 0.210 339 L C 2.272 178.933 176.870 -0.348 0.000 1.076 339 L CA 2.205 56.775 54.840 -0.450 0.000 0.749 339 L CB -1.019 40.566 42.059 -0.790 0.000 0.893 339 L HN -0.036 nan 8.230 nan 0.000 0.432 340 K N -1.216 119.039 120.400 -0.242 0.000 2.147 340 K HA -0.076 4.232 4.320 -0.019 0.000 0.205 340 K C 1.977 178.438 176.600 -0.232 0.000 1.049 340 K CA 1.450 57.625 56.287 -0.187 0.000 0.936 340 K CB -0.140 32.290 32.500 -0.117 0.000 0.722 340 K HN 0.324 nan 8.250 nan 0.000 0.446 341 S N -0.029 115.504 115.700 -0.279 0.000 2.436 341 S HA -0.037 4.421 4.470 -0.019 0.000 0.228 341 S C 0.015 174.149 174.600 -0.776 0.000 1.014 341 S CA 0.743 58.682 58.200 -0.435 0.000 0.950 341 S CB 0.006 62.986 63.200 -0.367 0.000 0.784 341 S HN 0.355 nan 8.310 nan 0.000 0.504 342 H N 0.496 119.164 119.070 -0.671 0.000 2.379 342 H HA 0.322 4.866 4.556 -0.019 0.000 0.229 342 H C -2.843 172.178 175.328 -0.512 0.000 1.423 342 H CA -2.117 53.519 56.048 -0.686 0.000 1.375 342 H CB 0.156 29.193 29.762 -1.207 0.000 1.592 342 H HN 0.168 nan 8.280 nan 0.000 0.507 343 P HA 0.101 nan 4.420 nan 0.000 0.268 343 P C 0.167 177.405 177.300 -0.104 0.000 1.205 343 P CA -0.078 62.920 63.100 -0.169 0.000 0.771 343 P CB 1.080 32.700 31.700 -0.133 0.000 0.858 344 A N 3.716 126.491 122.820 -0.076 0.000 2.386 344 A HA 0.296 4.604 4.320 -0.019 0.000 0.248 344 A C 0.180 177.745 177.584 -0.032 0.000 1.082 344 A CA -0.157 51.859 52.037 -0.035 0.000 0.789 344 A CB -0.079 18.895 19.000 -0.043 0.000 1.025 344 A HN 0.386 nan 8.150 nan 0.000 0.490 345 K N 1.303 121.696 120.400 -0.012 0.000 2.201 345 K HA 0.558 4.866 4.320 -0.019 0.000 0.278 345 K C 0.570 177.176 176.600 0.011 0.000 1.027 345 K CA 0.381 56.669 56.287 0.001 0.000 0.909 345 K CB 1.260 33.764 32.500 0.007 0.000 1.062 345 K HN 0.869 nan 8.250 nan 0.000 0.465 346 A N 3.134 125.978 122.820 0.040 0.000 2.532 346 A HA 0.111 4.420 4.320 -0.019 0.000 0.248 346 A C -0.113 177.506 177.584 0.059 0.000 1.118 346 A CA 0.196 52.284 52.037 0.086 0.000 0.805 346 A CB 0.056 19.131 19.000 0.125 0.000 1.068 346 A HN 0.710 nan 8.150 nan 0.000 0.518 347 L N 0.000 121.271 121.223 0.080 0.000 2.949 347 L HA 0.000 4.329 4.340 -0.019 0.000 0.249 347 L CA 0.000 54.869 54.840 0.048 0.000 0.813 347 L CB 0.000 42.088 42.059 0.048 0.000 0.961 347 L HN 0.000 nan 8.230 nan 0.000 0.502