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 3ly1_1_D DATA FIRST_RESID 0 DATA SEQUENCE GXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXETQPESAA DATA SEQUENCE FTAPSTDNPI RINFNENPLG XSPKAQAAAR DAVVKANRYA KNEILXLGNK DATA SEQUENCE LAAHHQVEAP SILLTAGSSE GIRAAIEAYA SLEAQLVIPE LTYGDGEHFA DATA SEQUENCE KIAGXKVTKV KXLDNWAFDI EGLKAAVAAY SGPSIVYLVN PNNPTGTITP DATA SEQUENCE ADVIEPWIAS KPANTXFIVD EAYAEFVNDP RFRSISPXIT QGAENIILLK DATA SEQUENCE TFSKIHAXAG XRVGYAVAHP TVIALXGRYV AGEKINFSGV DAALASXNDS DATA SEQUENCE AFITYSKKSN DVSRQILLKA LEDLKLPYLP SEGNFVFHQL VVPLKDYQTH DATA SEQUENCE XADAGVLIGR AFPPADNWCR ISLGTPQEXQ WVADTXREFR KKSWI 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 0 G C 0.000 174.904 174.900 0.007 0.000 0.946 0 G CA 0.000 45.108 45.100 0.013 0.000 0.502 43 T N 3.590 118.132 114.554 -0.019 0.000 2.853 43 T HA 0.075 4.425 4.350 -0.000 0.000 0.298 43 T C -0.037 174.619 174.700 -0.073 0.000 0.978 43 T CA 0.251 62.331 62.100 -0.035 0.000 1.152 43 T CB 0.642 69.493 68.868 -0.029 0.000 0.914 43 T HN -0.037 nan 8.240 nan 0.000 0.539 44 Q N 3.970 123.717 119.800 -0.089 0.000 2.327 44 Q HA 0.280 4.620 4.340 -0.000 0.000 0.254 44 Q C -1.868 173.994 176.000 -0.230 0.000 0.952 44 Q CA -1.921 53.770 55.803 -0.186 0.000 0.884 44 Q CB 0.346 29.026 28.738 -0.097 0.000 1.224 44 Q HN 0.483 nan 8.270 nan 0.000 0.422 45 P HA 0.124 nan 4.420 nan 0.000 0.274 45 P C -0.595 176.611 177.300 -0.157 0.000 1.231 45 P CA -0.235 62.703 63.100 -0.270 0.000 0.790 45 P CB 0.846 32.352 31.700 -0.323 0.000 0.951 46 E N 0.306 120.475 120.200 -0.052 0.000 2.398 46 E HA 0.169 4.519 4.350 -0.000 0.000 0.263 46 E C 0.330 176.964 176.600 0.057 0.000 1.046 46 E CA -0.172 56.232 56.400 0.007 0.000 0.908 46 E CB 0.302 30.012 29.700 0.016 0.000 0.963 46 E HN 0.426 nan 8.360 nan 0.000 0.431 47 S N 1.215 116.967 115.700 0.088 0.000 2.580 47 S HA 0.449 4.919 4.470 -0.000 0.000 0.274 47 S C 0.120 174.786 174.600 0.109 0.000 1.329 47 S CA -1.007 57.269 58.200 0.127 0.000 1.036 47 S CB 1.367 64.637 63.200 0.118 0.000 0.919 47 S HN 0.597 nan 8.310 nan 0.000 0.515 48 A N 1.844 124.739 122.820 0.125 0.000 2.498 48 A HA 0.548 4.868 4.320 -0.000 0.000 0.239 48 A C 0.875 178.528 177.584 0.115 0.000 1.068 48 A CA -0.147 51.956 52.037 0.110 0.000 0.766 48 A CB -0.757 18.314 19.000 0.117 0.000 1.003 48 A HN 1.606 nan 8.150 nan 0.000 0.497 49 A N 1.575 124.448 122.820 0.088 0.000 2.540 49 A HA 0.419 4.739 4.320 -0.000 0.000 0.239 49 A C -0.245 177.410 177.584 0.118 0.000 1.061 49 A CA 0.250 52.339 52.037 0.087 0.000 0.758 49 A CB -0.309 18.715 19.000 0.039 0.000 0.991 49 A HN 1.303 nan 8.150 nan 0.000 0.502 50 F N 2.791 122.728 119.950 -0.021 0.000 2.458 50 F HA 0.626 5.153 4.527 0.000 0.000 0.336 50 F C 0.422 176.164 175.800 -0.097 0.000 1.114 50 F CA 0.135 58.101 58.000 -0.055 0.000 0.987 50 F CB 1.971 40.945 39.000 -0.044 0.000 1.130 50 F HN 0.699 nan 8.300 nan 0.000 0.458 51 T N 2.932 116.867 114.554 -1.031 0.000 2.893 51 T HA 0.792 5.141 4.350 -0.000 0.000 0.291 51 T C -0.330 173.489 174.700 -1.468 0.000 1.028 51 T CA -0.842 60.676 62.100 -0.971 0.000 0.995 51 T CB 1.372 69.955 68.868 -0.475 0.000 1.051 51 T HN 0.952 nan 8.240 nan 0.000 0.470 52 A N 3.827 125.959 122.820 -1.145 0.000 2.565 52 A HA 0.512 4.832 4.320 -0.000 0.000 0.237 52 A C -1.612 175.562 177.584 -0.682 0.000 1.053 52 A CA -0.805 50.525 52.037 -1.179 0.000 0.755 52 A CB -0.800 17.659 19.000 -0.902 0.000 0.980 52 A HN 0.798 nan 8.150 nan 0.000 0.506 53 P HA 0.350 nan 4.420 nan 0.000 0.275 53 P C -0.214 177.025 177.300 -0.102 0.000 1.266 53 P CA -0.071 62.890 63.100 -0.232 0.000 0.793 53 P CB 1.034 32.674 31.700 -0.100 0.000 1.074 54 S N -2.563 113.105 115.700 -0.054 0.000 2.685 54 S HA 0.368 4.837 4.470 -0.000 0.000 0.282 54 S C 1.087 175.692 174.600 0.008 0.000 1.159 54 S CA 0.133 58.329 58.200 -0.008 0.000 0.833 54 S CB 0.577 63.764 63.200 -0.023 0.000 1.151 54 S HN 0.561 nan 8.310 nan 0.000 0.485 55 T N -1.776 112.791 114.554 0.022 0.000 2.867 55 T HA -0.051 4.299 4.350 -0.000 0.000 0.268 55 T C 0.960 175.665 174.700 0.009 0.000 1.057 55 T CA 1.562 63.675 62.100 0.021 0.000 1.136 55 T CB -0.754 68.129 68.868 0.026 0.000 0.874 55 T HN 0.525 nan 8.240 nan 0.000 0.466 56 D N 1.774 122.176 120.400 0.003 0.000 2.117 56 D HA -0.001 4.639 4.640 -0.000 0.000 0.198 56 D C 0.808 177.104 176.300 -0.006 0.000 0.982 56 D CA 0.992 54.991 54.000 -0.001 0.000 0.828 56 D CB -0.234 40.563 40.800 -0.005 0.000 0.967 56 D HN 0.378 nan 8.370 nan 0.000 0.464 57 N N 0.477 119.166 118.700 -0.018 0.000 2.904 57 N HA 0.185 4.925 4.740 -0.000 0.000 0.257 57 N C -2.774 172.716 175.510 -0.034 0.000 1.363 57 N CA -1.636 51.396 53.050 -0.030 0.000 0.856 57 N CB 1.359 39.814 38.487 -0.054 0.000 1.166 57 N HN -0.049 nan 8.380 nan 0.000 0.499 58 P HA 0.328 nan 4.420 nan 0.000 0.281 58 P C 0.084 177.387 177.300 0.005 0.000 1.264 58 P CA -0.493 62.606 63.100 -0.002 0.000 0.824 58 P CB 1.678 33.381 31.700 0.006 0.000 1.092 59 I N 1.858 122.443 120.570 0.025 0.000 2.471 59 I HA 0.114 4.284 4.170 -0.000 0.000 0.286 59 I C 1.117 177.252 176.117 0.029 0.000 1.079 59 I CA 0.060 61.391 61.300 0.053 0.000 1.398 59 I CB 0.154 38.216 38.000 0.104 0.000 1.403 59 I HN 0.116 nan 8.210 nan 0.000 0.530 60 R N 7.973 128.491 120.500 0.031 0.000 2.278 60 R HA 0.389 4.729 4.340 -0.000 0.000 0.322 60 R C -0.101 176.199 176.300 0.001 0.000 1.058 60 R CA -0.209 55.894 56.100 0.005 0.000 0.991 60 R CB 0.453 30.777 30.300 0.040 0.000 1.140 60 R HN 0.634 nan 8.270 nan 0.000 0.518 61 I N -0.106 120.441 120.570 -0.039 0.000 2.979 61 I HA 0.282 4.452 4.170 -0.000 0.000 0.337 61 I C -0.005 176.063 176.117 -0.081 0.000 1.453 61 I CA -0.652 60.636 61.300 -0.020 0.000 0.891 61 I CB 0.343 38.352 38.000 0.015 0.000 1.887 61 I HN 0.338 nan 8.210 nan 0.000 0.546 62 N N 0.770 119.340 118.700 -0.216 0.000 2.397 62 N HA 0.107 4.847 4.740 -0.000 0.000 0.190 62 N C 0.417 175.643 175.510 -0.473 0.000 1.099 62 N CA 0.277 53.050 53.050 -0.462 0.000 0.876 62 N CB 0.025 38.008 38.487 -0.840 0.000 1.143 62 N HN 0.384 nan 8.380 nan 0.000 0.468 63 F N 0.790 120.785 119.950 0.074 0.000 2.791 63 F HA 0.425 4.951 4.527 -0.000 0.000 0.316 63 F C -0.037 175.814 175.800 0.085 0.000 1.134 63 F CA -1.254 56.794 58.000 0.081 0.000 1.222 63 F CB -0.415 38.636 39.000 0.085 0.000 1.034 63 F HN -0.233 nan 8.300 nan 0.000 0.516 64 N N 1.047 119.860 118.700 0.189 0.000 2.696 64 N HA -0.252 4.488 4.740 -0.000 0.000 0.249 64 N C -0.159 175.503 175.510 0.253 0.000 1.090 64 N CA 0.853 54.022 53.050 0.200 0.000 0.716 64 N CB -1.316 37.293 38.487 0.203 0.000 1.020 64 N HN 0.509 nan 8.380 nan 0.000 0.548 65 E N 0.298 120.634 120.200 0.227 0.000 2.373 65 E HA 0.155 4.505 4.350 -0.000 0.000 0.263 65 E C 0.611 177.325 176.600 0.190 0.000 1.073 65 E CA -0.604 55.924 56.400 0.213 0.000 0.894 65 E CB 0.543 30.366 29.700 0.206 0.000 1.008 65 E HN 0.133 nan 8.360 nan 0.000 0.420 66 N N 2.723 121.547 118.700 0.208 0.000 2.430 66 N HA 0.058 4.798 4.740 -0.000 0.000 0.265 66 N C -1.878 173.733 175.510 0.168 0.000 1.100 66 N CA -1.803 51.369 53.050 0.204 0.000 0.961 66 N CB 0.966 39.613 38.487 0.267 0.000 1.075 66 N HN 0.236 nan 8.380 nan 0.000 0.478 67 P HA 0.053 nan 4.420 nan 0.000 0.245 67 P C 0.182 177.562 177.300 0.133 0.000 1.206 67 P CA 0.389 63.558 63.100 0.115 0.000 0.781 67 P CB 0.450 32.198 31.700 0.080 0.000 0.994 68 L N 0.056 121.376 121.223 0.161 0.000 2.371 68 L HA 0.366 4.706 4.340 -0.000 0.000 0.272 68 L C 1.591 178.617 176.870 0.260 0.000 1.124 68 L CA -0.697 54.283 54.840 0.235 0.000 0.816 68 L CB 0.225 42.459 42.059 0.291 0.000 1.129 68 L HN -0.048 nan 8.230 nan 0.000 0.448 72 P HA -0.096 nan 4.420 nan 0.000 0.216 72 P C 1.036 178.299 177.300 -0.061 0.000 1.153 72 P CA 1.437 64.495 63.100 -0.070 0.000 0.858 72 P CB 0.076 31.764 31.700 -0.020 0.000 0.789 73 K N -0.818 119.547 120.400 -0.058 0.000 2.097 73 K HA -0.015 4.305 4.320 -0.000 0.000 0.205 73 K C 2.157 178.730 176.600 -0.045 0.000 1.050 73 K CA 1.298 57.564 56.287 -0.034 0.000 0.938 73 K CB -0.541 31.953 32.500 -0.010 0.000 0.718 73 K HN 0.037 nan 8.250 nan 0.000 0.442 74 A N 1.584 124.358 122.820 -0.076 0.000 1.898 74 A HA -0.214 4.106 4.320 -0.000 0.000 0.216 74 A C 2.036 179.585 177.584 -0.057 0.000 1.181 74 A CA 1.270 53.267 52.037 -0.066 0.000 0.620 74 A CB -0.415 18.535 19.000 -0.083 0.000 0.819 74 A HN 0.283 nan 8.150 nan 0.000 0.442 75 Q N -0.598 119.162 119.800 -0.067 0.000 2.124 75 Q HA -0.136 4.204 4.340 -0.000 0.000 0.202 75 Q C 2.401 178.381 176.000 -0.033 0.000 0.977 75 Q CA 1.365 57.142 55.803 -0.043 0.000 0.850 75 Q CB -0.381 28.333 28.738 -0.039 0.000 0.901 75 Q HN 0.695 nan 8.270 nan 0.000 0.429 76 A N 1.207 124.008 122.820 -0.033 0.000 1.898 76 A HA -0.060 4.259 4.320 -0.000 0.000 0.216 76 A C 2.338 179.905 177.584 -0.028 0.000 1.181 76 A CA 1.445 53.466 52.037 -0.027 0.000 0.620 76 A CB -0.727 18.260 19.000 -0.022 0.000 0.819 76 A HN 0.381 nan 8.150 nan 0.000 0.442 77 A N 0.032 122.836 122.820 -0.026 0.000 1.883 77 A HA 0.116 4.436 4.320 -0.000 0.000 0.217 77 A C 2.526 180.097 177.584 -0.022 0.000 1.186 77 A CA 2.289 54.314 52.037 -0.021 0.000 0.624 77 A CB -1.107 17.883 19.000 -0.016 0.000 0.822 77 A HN 1.062 nan 8.150 nan 0.000 0.444 78 A N -0.296 122.511 122.820 -0.023 0.000 1.877 78 A HA -0.188 4.132 4.320 -0.000 0.000 0.216 78 A C 2.273 179.839 177.584 -0.030 0.000 1.186 78 A CA 1.626 53.652 52.037 -0.018 0.000 0.620 78 A CB -0.517 18.473 19.000 -0.017 0.000 0.822 78 A HN 0.551 nan 8.150 nan 0.000 0.443 79 R N -0.447 120.033 120.500 -0.033 0.000 2.073 79 R HA -0.134 4.206 4.340 -0.000 0.000 0.234 79 R C 1.564 177.829 176.300 -0.059 0.000 1.134 79 R CA 1.568 57.644 56.100 -0.040 0.000 0.952 79 R CB -0.517 29.764 30.300 -0.031 0.000 0.850 79 R HN 0.456 nan 8.270 nan 0.000 0.433 80 D N 0.415 120.779 120.400 -0.060 0.000 2.263 80 D HA -0.091 4.549 4.640 -0.000 0.000 0.208 80 D C 1.548 177.766 176.300 -0.137 0.000 0.971 80 D CA 1.110 55.062 54.000 -0.081 0.000 0.867 80 D CB -0.100 40.664 40.800 -0.060 0.000 0.929 80 D HN 0.263 nan 8.370 nan 0.000 0.492 81 A N 0.228 122.959 122.820 -0.147 0.000 2.119 81 A HA -0.051 4.269 4.320 -0.000 0.000 0.217 81 A C 2.353 179.731 177.584 -0.343 0.000 1.153 81 A CA 0.471 52.334 52.037 -0.291 0.000 0.692 81 A CB -0.319 18.606 19.000 -0.124 0.000 0.799 81 A HN 0.131 nan 8.150 nan 0.000 0.458 82 V N -0.710 119.090 119.914 -0.189 0.000 2.343 82 V HA -0.222 3.898 4.120 -0.000 0.000 0.247 82 V C 2.467 178.455 176.094 -0.177 0.000 1.051 82 V CA 1.948 64.158 62.300 -0.151 0.000 1.036 82 V CB -0.690 31.080 31.823 -0.088 0.000 0.654 82 V HN 0.417 nan 8.190 nan 0.000 0.451 83 V N -0.161 119.648 119.914 -0.176 0.000 2.594 83 V HA -0.216 3.904 4.120 -0.000 0.000 0.253 83 V C 2.243 178.214 176.094 -0.205 0.000 1.069 83 V CA 1.999 64.206 62.300 -0.154 0.000 1.082 83 V CB -0.429 31.321 31.823 -0.122 0.000 0.680 83 V HN 0.577 nan 8.190 nan 0.000 0.469 84 K N -0.005 120.187 120.400 -0.347 0.000 2.400 84 K HA 0.244 4.563 4.320 -0.000 0.000 0.194 84 K C 1.751 178.093 176.600 -0.429 0.000 1.033 84 K CA 0.737 56.746 56.287 -0.463 0.000 1.021 84 K CB 0.022 32.001 32.500 -0.869 0.000 0.808 84 K HN 0.488 nan 8.250 nan 0.000 0.505 85 A N 2.407 125.029 122.820 -0.330 0.000 2.238 85 A HA -0.073 4.247 4.320 -0.000 0.000 0.208 85 A C 1.491 179.036 177.584 -0.064 0.000 1.177 85 A CA 0.319 52.287 52.037 -0.115 0.000 0.804 85 A CB -0.435 18.518 19.000 -0.078 0.000 0.823 85 A HN 0.369 nan 8.150 nan 0.000 0.482 86 N N 0.507 119.153 118.700 -0.091 0.000 2.453 86 N HA -0.119 4.620 4.740 -0.000 0.000 0.183 86 N C 0.504 175.943 175.510 -0.118 0.000 1.041 86 N CA 0.608 53.602 53.050 -0.094 0.000 0.900 86 N CB -0.131 38.311 38.487 -0.075 0.000 0.961 86 N HN 0.493 nan 8.380 nan 0.000 0.443 87 R N -0.482 119.994 120.500 -0.040 0.000 2.720 87 R HA 0.300 4.640 4.340 -0.000 0.000 0.272 87 R C -0.702 175.623 176.300 0.042 0.000 0.991 87 R CA -0.831 55.263 56.100 -0.011 0.000 1.010 87 R CB 0.754 31.122 30.300 0.113 0.000 1.141 87 R HN 0.013 nan 8.270 nan 0.000 0.494 88 Y N 0.166 120.527 120.300 0.102 0.000 2.497 88 Y HA 0.065 4.615 4.550 -0.000 0.000 0.334 88 Y C 1.145 176.976 175.900 -0.115 0.000 1.199 88 Y CA -0.051 58.058 58.100 0.014 0.000 1.425 88 Y CB 0.666 39.112 38.460 -0.024 0.000 1.291 88 Y HN 0.692 nan 8.280 nan 0.000 0.562 89 A N 4.029 126.693 122.820 -0.261 0.000 3.019 89 A HA 0.126 4.446 4.320 -0.000 0.000 0.262 89 A C 1.532 178.876 177.584 -0.400 0.000 1.509 89 A CA -0.333 51.175 52.037 -0.883 0.000 1.159 89 A CB -0.718 17.478 19.000 -1.340 0.000 1.042 89 A HN 0.943 nan 8.150 nan 0.000 0.641 90 K N 0.026 120.323 120.400 -0.172 0.000 2.002 90 K HA -0.190 4.129 4.320 -0.000 0.000 0.209 90 K C 1.865 178.398 176.600 -0.111 0.000 1.048 90 K CA 1.829 58.051 56.287 -0.109 0.000 0.930 90 K CB -0.108 32.361 32.500 -0.052 0.000 0.714 90 K HN 0.590 nan 8.250 nan 0.000 0.438 91 N N 0.931 119.576 118.700 -0.093 0.000 2.216 91 N HA -0.138 4.602 4.740 -0.000 0.000 0.183 91 N C 1.343 176.798 175.510 -0.090 0.000 1.017 91 N CA 1.166 54.174 53.050 -0.069 0.000 0.861 91 N CB 0.169 38.637 38.487 -0.031 0.000 0.986 91 N HN 0.099 nan 8.380 nan 0.000 0.428 92 E N 0.115 120.228 120.200 -0.145 0.000 2.110 92 E HA -0.075 4.275 4.350 -0.000 0.000 0.193 92 E C 1.845 178.355 176.600 -0.149 0.000 0.988 92 E CA 0.805 57.116 56.400 -0.149 0.000 0.804 92 E CB -0.148 29.409 29.700 -0.239 0.000 0.745 92 E HN 0.475 nan 8.360 nan 0.000 0.458 93 I N 0.496 120.963 120.570 -0.172 0.000 2.252 93 I HA -0.181 3.988 4.170 -0.000 0.000 0.245 93 I C 1.085 177.145 176.117 -0.095 0.000 1.102 93 I CA 0.351 61.571 61.300 -0.135 0.000 1.385 93 I CB -0.195 37.725 38.000 -0.133 0.000 1.064 93 I HN 0.031 nan 8.210 nan 0.000 0.414 97 G N 0.547 109.302 108.800 -0.074 0.000 2.418 97 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.217 97 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.217 97 G C 1.167 176.042 174.900 -0.042 0.000 1.158 97 G CA 1.086 46.150 45.100 -0.061 0.000 0.771 97 G HN 0.440 nan 8.290 nan 0.000 0.545 98 N N 0.588 119.268 118.700 -0.033 0.000 2.104 98 N HA -0.073 4.667 4.740 -0.000 0.000 0.190 98 N C 1.983 177.488 175.510 -0.008 0.000 1.024 98 N CA 0.984 54.024 53.050 -0.017 0.000 0.853 98 N CB -0.312 38.165 38.487 -0.017 0.000 1.008 98 N HN 0.335 nan 8.380 nan 0.000 0.424 99 K N 0.523 120.912 120.400 -0.020 0.000 2.097 99 K HA 0.035 4.355 4.320 -0.000 0.000 0.205 99 K C 1.933 178.536 176.600 0.005 0.000 1.050 99 K CA 0.594 56.877 56.287 -0.007 0.000 0.938 99 K CB -0.029 32.459 32.500 -0.021 0.000 0.718 99 K HN 0.124 nan 8.250 nan 0.000 0.442 100 L N -0.082 121.121 121.223 -0.035 0.000 2.109 100 L HA -0.096 4.244 4.340 -0.000 0.000 0.207 100 L C 2.472 179.408 176.870 0.110 0.000 1.086 100 L CA 0.859 55.676 54.840 -0.039 0.000 0.760 100 L CB -0.391 41.493 42.059 -0.291 0.000 0.910 100 L HN 0.185 nan 8.230 nan 0.000 0.437 101 A N 0.303 123.159 122.820 0.061 0.000 1.858 101 A HA -0.221 4.099 4.320 -0.000 0.000 0.216 101 A C 2.552 180.191 177.584 0.092 0.000 1.190 101 A CA 1.847 53.935 52.037 0.084 0.000 0.617 101 A CB -0.827 18.195 19.000 0.037 0.000 0.827 101 A HN 0.385 nan 8.150 nan 0.000 0.443 102 A N -0.885 121.974 122.820 0.064 0.000 1.917 102 A HA -0.264 4.056 4.320 -0.000 0.000 0.219 102 A C 2.049 179.668 177.584 0.058 0.000 1.182 102 A CA 2.384 54.452 52.037 0.052 0.000 0.633 102 A CB -0.973 18.052 19.000 0.042 0.000 0.819 102 A HN 0.821 nan 8.150 nan 0.000 0.448 103 H N -1.267 117.780 119.070 -0.037 0.000 2.389 103 H HA -0.098 4.458 4.556 -0.000 0.000 0.299 103 H C 1.666 176.866 175.328 -0.213 0.000 1.081 103 H CA 1.973 57.944 56.048 -0.128 0.000 1.345 103 H CB -0.159 29.500 29.762 -0.172 0.000 1.393 103 H HN 0.598 nan 8.280 nan 0.000 0.520 104 H N 0.497 119.588 119.070 0.034 0.000 2.539 104 H HA 0.099 4.654 4.556 -0.000 0.000 0.269 104 H C 0.227 175.546 175.328 -0.016 0.000 0.980 104 H CA 0.664 56.709 56.048 -0.004 0.000 1.152 104 H CB 0.202 30.026 29.762 0.103 0.000 1.407 104 H HN 0.521 nan 8.280 nan 0.000 0.564 105 Q N 0.112 119.940 119.800 0.048 0.000 2.451 105 Q HA -0.146 4.194 4.340 -0.000 0.000 0.305 105 Q C -0.363 175.667 176.000 0.050 0.000 1.345 105 Q CA 0.559 56.379 55.803 0.029 0.000 0.854 105 Q CB -1.564 27.173 28.738 -0.002 0.000 1.162 105 Q HN 0.352 nan 8.270 nan 0.000 0.440 106 V N -4.529 115.425 119.914 0.067 0.000 3.158 106 V HA 0.703 4.823 4.120 -0.000 0.000 0.311 106 V C 0.082 176.194 176.094 0.030 0.000 1.181 106 V CA -1.210 61.118 62.300 0.046 0.000 1.054 106 V CB 2.333 34.190 31.823 0.057 0.000 1.085 106 V HN 0.043 nan 8.190 nan 0.000 0.446 107 E N 0.463 120.667 120.200 0.006 0.000 2.314 107 E HA 0.570 4.920 4.350 -0.000 0.000 0.262 107 E C 1.241 177.840 176.600 -0.002 0.000 1.093 107 E CA 0.068 56.467 56.400 -0.003 0.000 0.908 107 E CB 1.613 31.301 29.700 -0.019 0.000 1.091 107 E HN 0.952 nan 8.360 nan 0.000 0.425 108 A N 2.404 125.222 122.820 -0.005 0.000 1.948 108 A HA -0.132 4.188 4.320 -0.000 0.000 0.220 108 A C -0.606 176.972 177.584 -0.010 0.000 1.177 108 A CA 1.421 53.455 52.037 -0.006 0.000 0.636 108 A CB -1.444 17.549 19.000 -0.012 0.000 0.815 108 A HN 0.405 nan 8.150 nan 0.000 0.449 109 P HA -0.001 nan 4.420 nan 0.000 0.231 109 P C 0.949 178.234 177.300 -0.024 0.000 1.158 109 P CA 1.085 64.170 63.100 -0.026 0.000 0.763 109 P CB 0.100 31.774 31.700 -0.043 0.000 0.805 110 S N -1.165 114.523 115.700 -0.019 0.000 2.575 110 S HA 0.139 4.609 4.470 -0.000 0.000 0.215 110 S C 0.645 175.266 174.600 0.034 0.000 0.966 110 S CA 0.119 58.317 58.200 -0.003 0.000 0.911 110 S CB -0.088 63.106 63.200 -0.009 0.000 0.780 110 S HN -0.008 nan 8.310 nan 0.000 0.514 111 I N 2.038 122.631 120.570 0.038 0.000 2.433 111 I HA 0.463 4.633 4.170 -0.000 0.000 0.292 111 I C -0.747 175.410 176.117 0.065 0.000 1.001 111 I CA -0.964 60.376 61.300 0.068 0.000 1.119 111 I CB 1.569 39.591 38.000 0.036 0.000 1.289 111 I HN 0.012 nan 8.210 nan 0.000 0.438 112 L N 7.260 128.545 121.223 0.103 0.000 2.343 112 L HA 0.518 4.857 4.340 -0.000 0.000 0.278 112 L C -0.815 176.132 176.870 0.128 0.000 0.996 112 L CA -0.210 54.682 54.840 0.088 0.000 0.831 112 L CB 1.312 43.418 42.059 0.078 0.000 1.232 112 L HN 0.408 nan 8.230 nan 0.000 0.413 113 L N 4.404 125.681 121.223 0.091 0.000 2.371 113 L HA 0.620 4.960 4.340 -0.000 0.000 0.272 113 L C 0.331 177.251 176.870 0.084 0.000 1.124 113 L CA 0.021 54.926 54.840 0.108 0.000 0.816 113 L CB 1.358 43.442 42.059 0.042 0.000 1.129 113 L HN 0.800 nan 8.230 nan 0.000 0.448 114 T N -0.471 114.146 114.554 0.104 0.000 2.883 114 T HA 0.634 4.984 4.350 -0.000 0.000 0.301 114 T C -0.428 174.315 174.700 0.071 0.000 1.158 114 T CA -0.867 61.276 62.100 0.073 0.000 1.007 114 T CB 1.724 70.633 68.868 0.068 0.000 1.186 114 T HN 0.577 nan 8.240 nan 0.000 0.499 115 A N 1.502 124.353 122.820 0.051 0.000 2.906 115 A HA 0.671 4.991 4.320 -0.000 0.000 0.289 115 A C 1.302 178.925 177.584 0.065 0.000 1.675 115 A CA 0.327 52.394 52.037 0.051 0.000 1.372 115 A CB -1.682 17.342 19.000 0.040 0.000 1.091 115 A HN 2.278 nan 8.150 nan 0.000 0.579 116 G N 0.935 109.785 108.800 0.084 0.000 2.814 116 G HA2 -0.048 3.912 3.960 -0.000 0.000 0.677 116 G HA3 -0.048 3.912 3.960 -0.000 0.000 0.677 116 G C 0.809 175.756 174.900 0.079 0.000 1.429 116 G CA 0.223 45.377 45.100 0.091 0.000 0.868 116 G HN 1.828 nan 8.290 nan 0.000 0.553 117 S N -0.913 114.824 115.700 0.061 0.000 2.522 117 S HA 0.067 4.536 4.470 -0.000 0.000 0.227 117 S C 2.341 176.990 174.600 0.082 0.000 0.986 117 S CA 1.565 59.790 58.200 0.042 0.000 0.929 117 S CB -0.011 63.184 63.200 -0.008 0.000 0.769 117 S HN 1.293 nan 8.310 nan 0.000 0.529 118 S N 2.223 117.991 115.700 0.113 0.000 2.387 118 S HA -0.106 4.364 4.470 -0.000 0.000 0.230 118 S C 1.834 176.492 174.600 0.097 0.000 1.035 118 S CA 1.382 59.684 58.200 0.170 0.000 1.014 118 S CB -0.343 62.966 63.200 0.181 0.000 0.836 118 S HN 0.549 nan 8.310 nan 0.000 0.466 119 E N 0.768 120.996 120.200 0.047 0.000 2.158 119 E HA 0.016 4.366 4.350 -0.000 0.000 0.191 119 E C 2.337 178.914 176.600 -0.039 0.000 0.982 119 E CA 0.747 57.137 56.400 -0.017 0.000 0.823 119 E CB -0.656 29.049 29.700 0.009 0.000 0.766 119 E HN 0.554 nan 8.360 nan 0.000 0.468 120 G N 1.476 110.280 108.800 0.006 0.000 2.418 120 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.217 120 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.217 120 G C 1.749 176.642 174.900 -0.012 0.000 1.158 120 G CA 0.549 45.654 45.100 0.009 0.000 0.771 120 G HN 0.188 nan 8.290 nan 0.000 0.545 121 I N 0.031 120.601 120.570 0.000 0.000 2.179 121 I HA -0.157 4.012 4.170 -0.000 0.000 0.242 121 I C 2.824 178.841 176.117 -0.167 0.000 1.088 121 I CA 1.307 62.595 61.300 -0.020 0.000 1.357 121 I CB -0.270 37.787 38.000 0.096 0.000 1.051 121 I HN 0.110 nan 8.210 nan 0.000 0.409 122 R N 1.234 121.482 120.500 -0.421 0.000 2.083 122 R HA -0.208 4.132 4.340 -0.000 0.000 0.237 122 R C 2.357 178.402 176.300 -0.425 0.000 1.137 122 R CA 1.864 57.422 56.100 -0.902 0.000 0.951 122 R CB -0.296 29.259 30.300 -1.241 0.000 0.851 122 R HN 0.373 nan 8.270 nan 0.000 0.434 123 A N 0.569 123.257 122.820 -0.219 0.000 1.930 123 A HA -0.043 4.277 4.320 -0.000 0.000 0.217 123 A C 2.343 179.894 177.584 -0.055 0.000 1.175 123 A CA 1.505 53.497 52.037 -0.076 0.000 0.627 123 A CB -0.672 18.346 19.000 0.029 0.000 0.815 123 A HN 0.554 nan 8.150 nan 0.000 0.443 124 A N 0.207 123.014 122.820 -0.023 0.000 1.883 124 A HA -0.096 4.224 4.320 -0.000 0.000 0.217 124 A C 2.025 179.636 177.584 0.045 0.000 1.186 124 A CA 1.702 53.777 52.037 0.063 0.000 0.624 124 A CB -0.507 18.527 19.000 0.056 0.000 0.822 124 A HN 0.403 nan 8.150 nan 0.000 0.444 125 I N 0.092 120.627 120.570 -0.058 0.000 2.179 125 I HA -0.211 3.959 4.170 -0.000 0.000 0.242 125 I C 2.395 178.422 176.117 -0.149 0.000 1.088 125 I CA 1.586 62.848 61.300 -0.063 0.000 1.357 125 I CB -1.707 36.269 38.000 -0.040 0.000 1.051 125 I HN 0.472 nan 8.210 nan 0.000 0.409 126 E N 0.872 120.899 120.200 -0.290 0.000 2.085 126 E HA -0.207 4.143 4.350 -0.000 0.000 0.194 126 E C 2.285 178.395 176.600 -0.817 0.000 0.994 126 E CA 1.452 57.522 56.400 -0.549 0.000 0.801 126 E CB -0.118 29.179 29.700 -0.672 0.000 0.743 126 E HN 0.489 nan 8.360 nan 0.000 0.453 127 A N 0.251 122.672 122.820 -0.665 0.000 1.972 127 A HA -0.160 4.160 4.320 -0.000 0.000 0.219 127 A C 1.328 178.545 177.584 -0.613 0.000 1.169 127 A CA 1.253 52.958 52.037 -0.554 0.000 0.635 127 A CB -0.363 18.507 19.000 -0.218 0.000 0.810 127 A HN 0.290 nan 8.150 nan 0.000 0.446 128 Y N -1.039 119.172 120.300 -0.150 0.000 2.531 128 Y HA 0.532 5.082 4.550 0.000 0.000 0.249 128 Y C 1.203 177.051 175.900 -0.086 0.000 1.168 128 Y CA -0.379 57.669 58.100 -0.086 0.000 1.226 128 Y CB 0.013 38.435 38.460 -0.063 0.000 1.177 128 Y HN 0.291 nan 8.280 nan 0.000 0.527 129 A N 0.939 123.722 122.820 -0.062 0.000 2.401 129 A HA 0.573 4.893 4.320 -0.000 0.000 0.259 129 A C 0.424 177.980 177.584 -0.045 0.000 1.103 129 A CA 0.363 52.369 52.037 -0.053 0.000 0.789 129 A CB 0.078 19.021 19.000 -0.095 0.000 1.035 129 A HN 0.283 nan 8.150 nan 0.000 0.491 130 S N 1.238 116.932 115.700 -0.010 0.000 2.671 130 S HA 0.540 5.009 4.470 -0.000 0.000 0.277 130 S C 0.392 174.999 174.600 0.011 0.000 1.165 130 S CA -0.715 57.483 58.200 -0.002 0.000 0.822 130 S CB 0.581 63.788 63.200 0.013 0.000 1.150 130 S HN 0.506 nan 8.310 nan 0.000 0.479 131 L N 0.586 121.817 121.223 0.014 0.000 2.376 131 L HA 0.077 4.417 4.340 -0.000 0.000 0.219 131 L C 1.433 178.330 176.870 0.046 0.000 1.133 131 L CA 0.969 55.821 54.840 0.021 0.000 0.816 131 L CB -0.333 41.734 42.059 0.013 0.000 0.933 131 L HN 0.710 nan 8.230 nan 0.000 0.449 132 E N 0.102 120.337 120.200 0.060 0.000 2.474 132 E HA 0.182 4.532 4.350 -0.000 0.000 0.195 132 E C 0.681 177.403 176.600 0.203 0.000 1.039 132 E CA 0.008 56.473 56.400 0.108 0.000 0.881 132 E CB 0.241 29.975 29.700 0.057 0.000 0.970 132 E HN 0.240 nan 8.360 nan 0.000 0.486 133 A N 1.996 124.894 122.820 0.131 0.000 2.371 133 A HA 0.285 4.604 4.320 -0.000 0.000 0.257 133 A C 0.346 177.942 177.584 0.019 0.000 1.089 133 A CA -0.327 51.779 52.037 0.115 0.000 0.794 133 A CB 0.219 19.251 19.000 0.053 0.000 1.029 133 A HN 0.148 nan 8.150 nan 0.000 0.488 134 Q N 0.809 120.532 119.800 -0.128 0.000 2.348 134 Q HA 0.719 5.058 4.340 -0.000 0.000 0.271 134 Q C -1.332 174.558 176.000 -0.184 0.000 1.067 134 Q CA -0.886 54.740 55.803 -0.296 0.000 0.839 134 Q CB 1.657 29.936 28.738 -0.766 0.000 1.354 134 Q HN 0.542 nan 8.270 nan 0.000 0.447 135 L N 2.507 123.646 121.223 -0.140 0.000 2.275 135 L HA 0.478 4.817 4.340 -0.000 0.000 0.288 135 L C -1.385 175.433 176.870 -0.087 0.000 1.046 135 L CA -0.471 54.317 54.840 -0.086 0.000 0.805 135 L CB 1.762 43.793 42.059 -0.046 0.000 1.193 135 L HN 0.651 nan 8.230 nan 0.000 0.426 136 V N 7.120 126.999 119.914 -0.059 0.000 2.347 136 V HA 0.505 4.624 4.120 -0.000 0.000 0.280 136 V C 0.104 176.211 176.094 0.021 0.000 1.021 136 V CA -0.356 61.929 62.300 -0.025 0.000 0.847 136 V CB 0.957 32.783 31.823 0.005 0.000 0.990 136 V HN 0.734 nan 8.190 nan 0.000 0.444 137 I N 3.168 123.740 120.570 0.003 0.000 2.934 137 I HA 0.731 4.901 4.170 -0.000 0.000 0.306 137 I C -2.892 173.166 176.117 -0.097 0.000 1.110 137 I CA -3.023 58.266 61.300 -0.018 0.000 1.019 137 I CB 2.408 40.433 38.000 0.041 0.000 1.227 137 I HN 0.287 nan 8.210 nan 0.000 0.434 138 P HA 0.074 nan 4.420 nan 0.000 0.269 138 P C 0.184 177.418 177.300 -0.110 0.000 1.215 138 P CA -0.007 62.926 63.100 -0.278 0.000 0.780 138 P CB 0.720 32.001 31.700 -0.698 0.000 0.898 139 E N 1.024 121.206 120.200 -0.031 0.000 2.204 139 E HA -0.123 4.227 4.350 -0.000 0.000 0.194 139 E C 0.126 176.754 176.600 0.047 0.000 0.989 139 E CA 0.676 57.092 56.400 0.027 0.000 0.824 139 E CB 0.006 29.747 29.700 0.068 0.000 0.756 139 E HN 0.149 nan 8.360 nan 0.000 0.477 140 L N 0.844 122.094 121.223 0.045 0.000 2.384 140 L HA 0.347 4.687 4.340 -0.000 0.000 0.261 140 L C -0.650 176.210 176.870 -0.017 0.000 1.024 140 L CA 0.055 54.905 54.840 0.017 0.000 0.899 140 L CB 1.496 43.548 42.059 -0.012 0.000 1.243 140 L HN -0.136 nan 8.230 nan 0.000 0.449 141 T N 1.848 116.410 114.554 0.013 0.000 2.671 141 T HA 0.302 4.652 4.350 -0.000 0.000 0.300 141 T C -1.506 173.285 174.700 0.151 0.000 1.238 141 T CA -0.410 61.727 62.100 0.061 0.000 1.020 141 T CB 0.543 69.427 68.868 0.027 0.000 1.503 141 T HN 0.156 nan 8.240 nan 0.000 0.497 142 Y N 1.269 121.630 120.300 0.102 0.000 2.632 142 Y HA 0.393 4.943 4.550 -0.000 0.000 0.329 142 Y C 1.371 177.409 175.900 0.231 0.000 1.174 142 Y CA 0.539 58.746 58.100 0.178 0.000 1.469 142 Y CB 0.592 39.200 38.460 0.247 0.000 1.242 142 Y HN 0.698 nan 8.280 nan 0.000 0.540 143 G N 3.671 112.261 108.800 -0.350 0.000 2.598 143 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.215 143 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.215 143 G C 1.101 175.822 174.900 -0.298 0.000 1.131 143 G CA 0.581 45.532 45.100 -0.250 0.000 0.785 143 G HN 0.658 nan 8.290 nan 0.000 0.539 144 D N 0.897 121.019 120.400 -0.462 0.000 2.178 144 D HA -0.034 4.606 4.640 -0.000 0.000 0.201 144 D C 2.574 178.808 176.300 -0.112 0.000 0.980 144 D CA 1.115 54.949 54.000 -0.275 0.000 0.842 144 D CB -0.448 40.340 40.800 -0.019 0.000 0.948 144 D HN 0.275 nan 8.370 nan 0.000 0.472 145 G N 0.666 109.359 108.800 -0.179 0.000 2.453 145 G HA2 -0.317 3.642 3.960 -0.000 0.000 0.215 145 G HA3 -0.317 3.642 3.960 -0.000 0.000 0.215 145 G C 1.432 176.283 174.900 -0.082 0.000 1.201 145 G CA 0.882 45.822 45.100 -0.266 0.000 0.784 145 G HN 0.354 nan 8.290 nan 0.000 0.545 146 E N -0.142 120.030 120.200 -0.047 0.000 2.085 146 E HA -0.303 4.047 4.350 -0.000 0.000 0.194 146 E C 2.100 178.653 176.600 -0.079 0.000 0.994 146 E CA 1.516 57.891 56.400 -0.042 0.000 0.801 146 E CB -0.308 29.379 29.700 -0.022 0.000 0.743 146 E HN 0.638 nan 8.360 nan 0.000 0.453 147 H N -0.788 118.130 119.070 -0.254 0.000 2.289 147 H HA -0.185 4.370 4.556 -0.000 0.000 0.296 147 H C 1.581 176.689 175.328 -0.367 0.000 1.091 147 H CA 2.572 58.387 56.048 -0.389 0.000 1.274 147 H CB -0.333 29.045 29.762 -0.640 0.000 1.364 147 H HN 0.205 nan 8.280 nan 0.000 0.490 148 F N -0.139 119.752 119.950 -0.097 0.000 2.367 148 F HA 0.176 4.703 4.527 -0.000 0.000 0.298 148 F C 2.675 178.384 175.800 -0.152 0.000 1.094 148 F CA 0.750 58.655 58.000 -0.157 0.000 1.409 148 F CB -0.807 38.149 39.000 -0.073 0.000 1.064 148 F HN 0.339 nan 8.300 nan 0.000 0.528 149 A N 0.334 123.162 122.820 0.013 0.000 1.902 149 A HA -0.174 4.145 4.320 -0.000 0.000 0.217 149 A C 2.317 179.867 177.584 -0.056 0.000 1.181 149 A CA 1.445 53.467 52.037 -0.025 0.000 0.623 149 A CB -0.487 18.493 19.000 -0.035 0.000 0.818 149 A HN 0.253 nan 8.150 nan 0.000 0.443 150 K N -0.497 119.846 120.400 -0.095 0.000 2.057 150 K HA -0.038 4.282 4.320 -0.000 0.000 0.206 150 K C 1.837 178.371 176.600 -0.109 0.000 1.050 150 K CA 1.414 57.639 56.287 -0.104 0.000 0.935 150 K CB -0.398 32.027 32.500 -0.125 0.000 0.715 150 K HN 0.528 nan 8.250 nan 0.000 0.439 151 I N 1.307 121.785 120.570 -0.153 0.000 2.264 151 I HA -0.261 3.909 4.170 -0.000 0.000 0.248 151 I C 2.252 178.336 176.117 -0.056 0.000 1.111 151 I CA 1.111 62.343 61.300 -0.114 0.000 1.382 151 I CB -0.289 37.635 38.000 -0.126 0.000 1.060 151 I HN 0.113 nan 8.210 nan 0.000 0.418 152 A N 0.577 123.371 122.820 -0.044 0.000 2.239 152 A HA 0.322 4.642 4.320 -0.000 0.000 0.209 152 A C 1.348 178.912 177.584 -0.034 0.000 1.171 152 A CA 0.789 52.803 52.037 -0.039 0.000 0.768 152 A CB -1.002 17.973 19.000 -0.043 0.000 0.790 152 A HN 0.556 nan 8.150 nan 0.000 0.478 156 V N 3.098 122.970 119.914 -0.070 0.000 2.347 156 V HA 0.396 4.516 4.120 -0.000 0.000 0.280 156 V C -0.433 175.622 176.094 -0.065 0.000 1.021 156 V CA -0.461 61.800 62.300 -0.066 0.000 0.847 156 V CB 1.565 33.362 31.823 -0.043 0.000 0.990 156 V HN 0.777 nan 8.190 nan 0.000 0.444 157 T N 5.792 120.298 114.554 -0.080 0.000 2.821 157 T HA 0.361 4.711 4.350 -0.000 0.000 0.307 157 T C -0.164 174.512 174.700 -0.040 0.000 1.034 157 T CA -0.588 61.472 62.100 -0.067 0.000 0.953 157 T CB 0.365 69.171 68.868 -0.103 0.000 0.968 157 T HN 0.514 nan 8.240 nan 0.000 0.462 158 K N 2.511 122.897 120.400 -0.025 0.000 2.211 158 K HA 0.539 4.859 4.320 -0.000 0.000 0.275 158 K C -0.610 175.981 176.600 -0.015 0.000 1.024 158 K CA -0.710 55.567 56.287 -0.016 0.000 0.887 158 K CB 1.655 34.153 32.500 -0.002 0.000 1.084 158 K HN 0.285 nan 8.250 nan 0.000 0.463 159 V N 4.185 124.085 119.914 -0.024 0.000 2.370 159 V HA 0.154 4.273 4.120 -0.000 0.000 0.279 159 V C 0.611 176.698 176.094 -0.012 0.000 1.029 159 V CA -0.817 61.470 62.300 -0.022 0.000 0.870 159 V CB 1.103 32.908 31.823 -0.031 0.000 0.984 159 V HN 0.723 nan 8.190 nan 0.000 0.451 163 D N -0.453 119.857 120.400 -0.149 0.000 2.309 163 D HA -0.168 4.472 4.640 -0.000 0.000 0.212 163 D C 0.853 177.010 176.300 -0.238 0.000 0.968 163 D CA 1.499 55.371 54.000 -0.214 0.000 0.882 163 D CB -0.316 40.405 40.800 -0.130 0.000 0.918 163 D HN 0.640 nan 8.370 nan 0.000 0.503 164 N N -1.059 117.562 118.700 -0.131 0.000 2.235 164 N HA -0.057 4.683 4.740 -0.000 0.000 0.209 164 N C -0.149 175.400 175.510 0.066 0.000 1.122 164 N CA -0.326 52.698 53.050 -0.043 0.000 0.845 164 N CB -0.841 37.654 38.487 0.014 0.000 1.004 164 N HN 0.465 nan 8.380 nan 0.000 0.499 165 W N -1.003 120.282 121.300 -0.026 0.000 2.046 165 W HA -0.235 4.425 4.660 -0.001 0.000 0.263 165 W C 0.256 176.781 176.519 0.009 0.000 1.048 165 W CA 0.056 57.372 57.345 -0.049 0.000 0.474 165 W CB -1.699 27.670 29.460 -0.152 0.000 2.069 165 W HN 0.324 nan 8.180 nan 0.000 1.264 166 A N 0.270 123.208 122.820 0.196 0.000 2.346 166 A HA 0.500 4.820 4.320 -0.000 0.000 0.252 166 A C 0.034 177.797 177.584 0.298 0.000 1.089 166 A CA -0.116 52.023 52.037 0.170 0.000 0.797 166 A CB 0.079 19.127 19.000 0.081 0.000 1.047 166 A HN 0.124 nan 8.150 nan 0.000 0.494 167 F N 0.609 120.592 119.950 0.054 0.000 2.518 167 F HA 0.139 4.666 4.527 0.000 0.000 0.359 167 F C 0.912 176.727 175.800 0.025 0.000 1.118 167 F CA -0.245 57.785 58.000 0.050 0.000 1.287 167 F CB 0.358 39.394 39.000 0.061 0.000 1.132 167 F HN 0.564 nan 8.300 nan 0.000 0.587 168 D N 4.110 124.608 120.400 0.164 0.000 2.494 168 D HA 0.135 4.775 4.640 -0.000 0.000 0.217 168 D C 1.248 177.563 176.300 0.025 0.000 1.153 168 D CA -0.075 53.963 54.000 0.063 0.000 0.954 168 D CB 0.059 40.867 40.800 0.014 0.000 1.034 168 D HN 0.242 nan 8.370 nan 0.000 0.518 169 I N 2.146 122.739 120.570 0.037 0.000 2.361 169 I HA -0.165 4.005 4.170 -0.000 0.000 0.251 169 I C 1.913 177.882 176.117 -0.246 0.000 1.133 169 I CA 0.829 62.099 61.300 -0.050 0.000 1.413 169 I CB -0.352 37.656 38.000 0.013 0.000 1.073 169 I HN 0.437 nan 8.210 nan 0.000 0.424 170 E N 0.769 120.869 120.200 -0.168 0.000 2.110 170 E HA -0.132 4.217 4.350 -0.000 0.000 0.193 170 E C 2.272 178.761 176.600 -0.186 0.000 0.988 170 E CA 1.322 57.604 56.400 -0.197 0.000 0.804 170 E CB -0.395 29.235 29.700 -0.117 0.000 0.745 170 E HN 0.511 nan 8.360 nan 0.000 0.458 171 G N 0.926 109.652 108.800 -0.123 0.000 2.403 171 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.216 171 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.216 171 G C 1.761 176.604 174.900 -0.096 0.000 1.154 171 G CA 0.289 45.336 45.100 -0.087 0.000 0.784 171 G HN 0.146 nan 8.290 nan 0.000 0.538 172 L N -0.034 121.114 121.223 -0.126 0.000 2.017 172 L HA -0.045 4.295 4.340 -0.000 0.000 0.208 172 L C 2.912 179.679 176.870 -0.171 0.000 1.073 172 L CA 1.359 56.156 54.840 -0.072 0.000 0.745 172 L CB -0.319 41.764 42.059 0.040 0.000 0.894 172 L HN 0.123 nan 8.230 nan 0.000 0.432 173 K N 0.090 120.126 120.400 -0.606 0.000 2.057 173 K HA -0.142 4.178 4.320 -0.000 0.000 0.207 173 K C 2.242 178.759 176.600 -0.138 0.000 1.049 173 K CA 1.391 57.295 56.287 -0.637 0.000 0.931 173 K CB -0.293 31.680 32.500 -0.879 0.000 0.714 173 K HN 0.302 nan 8.250 nan 0.000 0.440 174 A N 1.302 124.046 122.820 -0.126 0.000 1.930 174 A HA -0.057 4.263 4.320 -0.000 0.000 0.217 174 A C 2.346 179.943 177.584 0.021 0.000 1.175 174 A CA 1.651 53.665 52.037 -0.038 0.000 0.627 174 A CB -0.636 18.335 19.000 -0.047 0.000 0.815 174 A HN 0.317 nan 8.150 nan 0.000 0.443 175 A N -0.503 122.329 122.820 0.020 0.000 1.933 175 A HA 0.019 4.338 4.320 -0.000 0.000 0.218 175 A C 2.206 179.844 177.584 0.090 0.000 1.175 175 A CA 1.748 53.812 52.037 0.044 0.000 0.628 175 A CB -0.815 18.195 19.000 0.017 0.000 0.814 175 A HN 0.359 nan 8.150 nan 0.000 0.444 176 V N -0.254 119.745 119.914 0.141 0.000 2.307 176 V HA -0.216 3.904 4.120 -0.000 0.000 0.245 176 V C 3.030 179.237 176.094 0.189 0.000 1.045 176 V CA 1.900 64.313 62.300 0.189 0.000 1.024 176 V CB -1.167 30.842 31.823 0.309 0.000 0.651 176 V HN 0.595 nan 8.190 nan 0.000 0.449 177 A N -0.165 122.751 122.820 0.160 0.000 2.015 177 A HA 0.000 4.320 4.320 -0.000 0.000 0.219 177 A C 2.280 179.928 177.584 0.107 0.000 1.163 177 A CA 1.747 53.860 52.037 0.127 0.000 0.646 177 A CB -0.542 18.513 19.000 0.091 0.000 0.806 177 A HN 0.569 nan 8.150 nan 0.000 0.448 178 A N -2.374 120.514 122.820 0.113 0.000 2.119 178 A HA 0.204 4.524 4.320 -0.000 0.000 0.216 178 A C 0.703 178.372 177.584 0.142 0.000 1.152 178 A CA 0.318 52.416 52.037 0.102 0.000 0.708 178 A CB -0.308 18.744 19.000 0.087 0.000 0.805 178 A HN 0.486 nan 8.150 nan 0.000 0.460 179 Y N 1.048 121.364 120.300 0.025 0.000 2.367 179 Y HA 0.322 4.872 4.550 -0.000 0.000 0.342 179 Y C 1.559 177.469 175.900 0.018 0.000 0.979 179 Y CA -0.615 57.496 58.100 0.019 0.000 1.161 179 Y CB 1.228 39.699 38.460 0.018 0.000 1.155 179 Y HN 0.209 nan 8.280 nan 0.000 0.503 180 S N 2.221 117.708 115.700 -0.355 0.000 2.453 180 S HA 0.092 4.562 4.470 -0.000 0.000 0.231 180 S C 1.070 175.518 174.600 -0.253 0.000 1.005 180 S CA 0.372 58.429 58.200 -0.239 0.000 0.949 180 S CB -0.434 62.644 63.200 -0.203 0.000 0.774 180 S HN 0.777 nan 8.310 nan 0.000 0.510 181 G N 2.254 110.740 108.800 -0.523 0.000 2.535 181 G HA2 0.527 4.486 3.960 -0.000 0.000 0.282 181 G HA3 0.527 4.486 3.960 -0.000 0.000 0.282 181 G C -2.851 172.155 174.900 0.176 0.000 1.350 181 G CA -1.730 43.281 45.100 -0.149 0.000 1.039 181 G HN 0.279 nan 8.290 nan 0.000 0.509 182 P HA 0.276 nan 4.420 nan 0.000 0.275 182 P C -0.788 176.611 177.300 0.165 0.000 1.228 182 P CA -0.153 63.036 63.100 0.149 0.000 0.786 182 P CB 1.424 33.186 31.700 0.103 0.000 0.927 183 S N 1.517 117.240 115.700 0.039 0.000 2.538 183 S HA 0.571 5.041 4.470 -0.000 0.000 0.288 183 S C -0.121 174.390 174.600 -0.148 0.000 1.108 183 S CA -0.602 57.559 58.200 -0.064 0.000 0.971 183 S CB 0.845 64.001 63.200 -0.074 0.000 1.041 183 S HN 0.269 nan 8.310 nan 0.000 0.483 184 I N 2.405 122.888 120.570 -0.144 0.000 2.404 184 I HA 0.472 4.641 4.170 -0.000 0.000 0.293 184 I C -0.879 175.139 176.117 -0.166 0.000 0.992 184 I CA -0.912 60.285 61.300 -0.173 0.000 1.149 184 I CB 1.673 39.623 38.000 -0.083 0.000 1.315 184 I HN 0.230 nan 8.210 nan 0.000 0.446 185 V N 6.577 126.340 119.914 -0.252 0.000 2.384 185 V HA 0.257 4.377 4.120 -0.000 0.000 0.287 185 V C -0.997 175.138 176.094 0.068 0.000 1.020 185 V CA -0.715 61.501 62.300 -0.140 0.000 0.850 185 V CB 1.526 33.119 31.823 -0.383 0.000 0.987 185 V HN 0.481 nan 8.190 nan 0.000 0.436 186 Y N 6.365 126.668 120.300 0.005 0.000 2.356 186 Y HA 0.694 5.244 4.550 0.000 0.000 0.334 186 Y C -0.854 175.112 175.900 0.110 0.000 0.958 186 Y CA -1.272 56.864 58.100 0.061 0.000 1.196 186 Y CB 1.261 39.756 38.460 0.058 0.000 1.137 186 Y HN 0.526 nan 8.280 nan 0.000 0.485 187 L N 7.772 128.901 121.223 -0.157 0.000 2.377 187 L HA 0.490 4.830 4.340 -0.000 0.000 0.270 187 L C -1.065 175.766 176.870 -0.065 0.000 0.991 187 L CA -1.044 53.811 54.840 0.024 0.000 0.851 187 L CB 1.604 43.799 42.059 0.227 0.000 1.218 187 L HN 0.332 nan 8.230 nan 0.000 0.420 188 V N 2.555 122.451 119.914 -0.030 0.000 2.407 188 V HA 0.419 4.539 4.120 -0.000 0.000 0.278 188 V C -0.245 175.942 176.094 0.155 0.000 1.037 188 V CA -0.411 61.895 62.300 0.010 0.000 0.900 188 V CB 1.481 33.291 31.823 -0.022 0.000 0.983 188 V HN 0.710 nan 8.190 nan 0.000 0.459 189 N N 5.521 124.303 118.700 0.136 0.000 2.629 189 N HA 0.406 5.146 4.740 -0.000 0.000 0.277 189 N C -3.109 172.514 175.510 0.189 0.000 1.188 189 N CA -1.257 51.881 53.050 0.147 0.000 0.835 189 N CB 2.586 41.192 38.487 0.199 0.000 1.420 189 N HN 0.244 nan 8.380 nan 0.000 0.542 190 P HA 0.070 nan 4.420 nan 0.000 0.266 190 P C -0.377 176.960 177.300 0.062 0.000 1.195 190 P CA -0.035 63.051 63.100 -0.024 0.000 0.768 190 P CB 0.504 32.133 31.700 -0.119 0.000 0.838 191 N N 2.475 121.170 118.700 -0.007 0.000 2.508 191 N HA 0.071 4.811 4.740 -0.000 0.000 0.264 191 N C -0.398 175.164 175.510 0.087 0.000 1.216 191 N CA 0.103 53.198 53.050 0.076 0.000 0.943 191 N CB -0.007 38.533 38.487 0.088 0.000 1.113 191 N HN 0.239 nan 8.380 nan 0.000 0.447 192 N N 2.341 121.078 118.700 0.062 0.000 2.442 192 N HA 0.430 5.170 4.740 -0.000 0.000 0.274 192 N C -2.419 172.941 175.510 -0.249 0.000 1.002 192 N CA -1.998 50.971 53.050 -0.136 0.000 0.910 192 N CB 2.037 40.446 38.487 -0.129 0.000 1.244 192 N HN 0.390 nan 8.380 nan 0.000 0.492 193 P HA 0.119 nan 4.420 nan 0.000 0.275 193 P C 0.737 177.599 177.300 -0.730 0.000 1.310 193 P CA 0.279 62.829 63.100 -0.917 0.000 0.904 193 P CB 0.333 31.057 31.700 -1.627 0.000 1.381 194 T N -3.892 110.288 114.554 -0.623 0.000 2.951 194 T HA 0.113 4.463 4.350 -0.000 0.000 0.268 194 T C 1.767 176.393 174.700 -0.123 0.000 1.073 194 T CA 1.447 63.248 62.100 -0.499 0.000 1.134 194 T CB -1.247 67.430 68.868 -0.318 0.000 0.884 194 T HN 0.194 nan 8.240 nan 0.000 0.479 195 G N 1.342 110.091 108.800 -0.086 0.000 2.176 195 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.253 195 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.253 195 G C 0.337 175.073 174.900 -0.273 0.000 0.979 195 G CA 0.567 45.437 45.100 -0.382 0.000 0.641 195 G HN 1.167 nan 8.290 nan 0.000 0.530 196 T N -0.687 113.766 114.554 -0.168 0.000 2.902 196 T HA 0.739 5.089 4.350 -0.000 0.000 0.280 196 T C 0.351 174.947 174.700 -0.173 0.000 0.992 196 T CA -0.161 61.854 62.100 -0.142 0.000 1.015 196 T CB 2.121 70.930 68.868 -0.098 0.000 1.044 196 T HN 1.348 nan 8.240 nan 0.000 0.520 197 I N -1.753 118.736 120.570 -0.135 0.000 2.648 197 I HA 0.673 4.843 4.170 -0.000 0.000 0.304 197 I C -0.232 175.801 176.117 -0.141 0.000 1.009 197 I CA -0.895 60.350 61.300 -0.092 0.000 1.114 197 I CB 1.772 39.798 38.000 0.044 0.000 1.293 197 I HN 0.560 nan 8.210 nan 0.000 0.449 198 T N 4.596 119.056 114.554 -0.157 0.000 2.795 198 T HA 0.486 4.836 4.350 -0.000 0.000 0.282 198 T C -2.506 172.182 174.700 -0.020 0.000 0.980 198 T CA -0.992 61.023 62.100 -0.141 0.000 1.012 198 T CB 1.073 69.820 68.868 -0.202 0.000 0.936 198 T HN 0.472 nan 8.240 nan 0.000 0.457 199 P HA 0.185 nan 4.420 nan 0.000 0.268 199 P C 0.467 177.752 177.300 -0.025 0.000 1.204 199 P CA -0.172 62.927 63.100 -0.002 0.000 0.768 199 P CB 0.465 32.165 31.700 -0.000 0.000 0.842 200 A N 4.002 126.781 122.820 -0.068 0.000 1.986 200 A HA -0.231 4.089 4.320 -0.000 0.000 0.220 200 A C 1.643 179.194 177.584 -0.056 0.000 1.171 200 A CA 2.152 54.126 52.037 -0.106 0.000 0.640 200 A CB -1.181 17.718 19.000 -0.168 0.000 0.811 200 A HN 0.644 nan 8.150 nan 0.000 0.451 201 D N -0.583 119.796 120.400 -0.034 0.000 2.371 201 D HA -0.017 4.623 4.640 -0.000 0.000 0.221 201 D C 1.296 177.596 176.300 0.000 0.000 0.986 201 D CA 1.172 55.161 54.000 -0.018 0.000 0.899 201 D CB -0.405 40.386 40.800 -0.015 0.000 0.902 201 D HN 0.267 nan 8.370 nan 0.000 0.530 202 V N 0.050 119.970 119.914 0.011 0.000 2.685 202 V HA 0.077 4.197 4.120 -0.000 0.000 0.244 202 V C 2.484 178.630 176.094 0.086 0.000 1.054 202 V CA 0.445 62.767 62.300 0.036 0.000 1.076 202 V CB -0.108 31.736 31.823 0.035 0.000 0.725 202 V HN 0.141 nan 8.190 nan 0.000 0.467 203 I N 0.012 120.629 120.570 0.078 0.000 2.339 203 I HA -0.102 4.068 4.170 -0.000 0.000 0.245 203 I C 2.509 178.639 176.117 0.022 0.000 1.096 203 I CA 1.124 62.492 61.300 0.114 0.000 1.408 203 I CB -0.179 37.856 38.000 0.058 0.000 1.092 203 I HN 0.290 nan 8.210 nan 0.000 0.423 204 E N 0.961 121.141 120.200 -0.034 0.000 2.085 204 E HA -0.211 4.138 4.350 -0.000 0.000 0.194 204 E C -0.729 175.843 176.600 -0.046 0.000 0.994 204 E CA 1.449 57.802 56.400 -0.078 0.000 0.801 204 E CB -0.984 28.672 29.700 -0.074 0.000 0.743 204 E HN 0.454 nan 8.360 nan 0.000 0.453 205 P HA -0.140 nan 4.420 nan 0.000 0.222 205 P C 0.760 178.132 177.300 0.119 0.000 1.153 205 P CA 0.668 63.793 63.100 0.042 0.000 0.798 205 P CB -0.109 31.617 31.700 0.044 0.000 0.796 206 W N 1.263 122.513 121.300 -0.084 0.000 2.354 206 W HA -0.141 4.519 4.660 -0.001 0.000 0.315 206 W C 1.997 178.422 176.519 -0.158 0.000 1.206 206 W CA 1.110 58.416 57.345 -0.066 0.000 1.290 206 W CB -1.289 28.153 29.460 -0.029 0.000 1.152 206 W HN -0.202 nan 8.180 nan 0.000 0.489 207 I N 0.858 121.167 120.570 -0.435 0.000 2.163 207 I HA -0.341 3.829 4.170 -0.000 0.000 0.243 207 I C 2.509 178.454 176.117 -0.287 0.000 1.085 207 I CA 1.808 62.638 61.300 -0.782 0.000 1.347 207 I CB -1.172 36.309 38.000 -0.865 0.000 1.044 207 I HN 0.044 nan 8.210 nan 0.000 0.408 208 A N 0.606 123.336 122.820 -0.150 0.000 2.015 208 A HA -0.177 4.143 4.320 -0.000 0.000 0.219 208 A C 2.381 179.958 177.584 -0.011 0.000 1.163 208 A CA 1.794 53.790 52.037 -0.067 0.000 0.646 208 A CB -0.664 18.310 19.000 -0.043 0.000 0.806 208 A HN 0.555 nan 8.150 nan 0.000 0.448 209 S N -0.762 114.958 115.700 0.034 0.000 2.515 209 S HA -0.005 4.465 4.470 -0.000 0.000 0.231 209 S C 0.665 175.313 174.600 0.080 0.000 0.987 209 S CA 0.682 58.931 58.200 0.080 0.000 0.936 209 S CB -0.510 62.783 63.200 0.154 0.000 0.766 209 S HN 0.531 nan 8.310 nan 0.000 0.528 210 K N 1.371 121.805 120.400 0.056 0.000 3.419 210 K HA -0.092 4.228 4.320 -0.000 0.000 0.272 210 K C -2.584 174.075 176.600 0.098 0.000 0.973 210 K CA 0.443 56.769 56.287 0.064 0.000 0.749 210 K CB -1.746 30.773 32.500 0.032 0.000 1.403 210 K HN 0.486 nan 8.250 nan 0.000 0.456 211 P HA -0.021 nan 4.420 nan 0.000 0.265 211 P C -0.063 177.290 177.300 0.088 0.000 1.187 211 P CA 0.178 63.375 63.100 0.161 0.000 0.766 211 P CB 0.687 32.546 31.700 0.265 0.000 0.820 212 A N 3.092 125.958 122.820 0.077 0.000 2.462 212 A HA 0.118 4.438 4.320 -0.000 0.000 0.243 212 A C 1.060 178.664 177.584 0.033 0.000 1.076 212 A CA -0.017 52.049 52.037 0.048 0.000 0.773 212 A CB -0.699 18.329 19.000 0.046 0.000 1.010 212 A HN 0.711 nan 8.150 nan 0.000 0.493 213 N N 0.141 118.852 118.700 0.018 0.000 2.727 213 N HA -0.136 4.604 4.740 -0.000 0.000 0.249 213 N C -0.128 175.367 175.510 -0.025 0.000 1.048 213 N CA 1.547 54.605 53.050 0.014 0.000 0.714 213 N CB -1.013 37.495 38.487 0.036 0.000 0.959 213 N HN 0.835 nan 8.380 nan 0.000 0.544 217 I N 4.118 124.775 120.570 0.145 0.000 2.339 217 I HA 0.579 4.749 4.170 -0.000 0.000 0.290 217 I C -0.916 175.327 176.117 0.211 0.000 0.994 217 I CA -1.072 60.336 61.300 0.180 0.000 1.191 217 I CB 1.592 39.749 38.000 0.260 0.000 1.343 217 I HN 0.228 nan 8.210 nan 0.000 0.458 218 V N 4.863 124.861 119.914 0.140 0.000 2.378 218 V HA 0.275 4.395 4.120 -0.000 0.000 0.288 218 V C -0.463 175.688 176.094 0.094 0.000 1.016 218 V CA -0.530 61.829 62.300 0.098 0.000 0.840 218 V CB 1.778 33.636 31.823 0.058 0.000 0.994 218 V HN 0.618 nan 8.190 nan 0.000 0.431 219 D N 3.929 124.379 120.400 0.083 0.000 2.427 219 D HA 0.274 4.914 4.640 -0.000 0.000 0.226 219 D C 0.304 176.650 176.300 0.076 0.000 1.076 219 D CA -0.292 53.762 54.000 0.091 0.000 0.849 219 D CB 1.298 42.183 40.800 0.141 0.000 1.052 219 D HN 0.650 nan 8.370 nan 0.000 0.515 220 E N 2.490 122.725 120.200 0.058 0.000 2.511 220 E HA 0.218 4.568 4.350 -0.000 0.000 0.214 220 E C 1.280 177.881 176.600 0.002 0.000 1.062 220 E CA -0.404 56.051 56.400 0.091 0.000 1.213 220 E CB 0.780 30.570 29.700 0.151 0.000 1.214 220 E HN 0.520 nan 8.360 nan 0.000 0.441 221 A N 0.331 123.097 122.820 -0.089 0.000 1.927 221 A HA -0.227 4.093 4.320 -0.000 0.000 0.220 221 A C 1.242 178.628 177.584 -0.329 0.000 1.185 221 A CA 1.526 53.384 52.037 -0.300 0.000 0.639 221 A CB -0.484 18.186 19.000 -0.549 0.000 0.820 221 A HN 0.404 nan 8.150 nan 0.000 0.451 222 Y N -1.008 119.342 120.300 0.082 0.000 2.524 222 Y HA 0.469 5.019 4.550 -0.000 0.000 0.266 222 Y C 2.232 178.155 175.900 0.039 0.000 1.180 222 Y CA -0.194 58.004 58.100 0.163 0.000 1.244 222 Y CB -0.407 38.157 38.460 0.173 0.000 1.125 222 Y HN 0.315 nan 8.280 nan 0.000 0.524 223 A N 0.233 123.069 122.820 0.027 0.000 1.972 223 A HA -0.189 4.131 4.320 -0.000 0.000 0.219 223 A C 1.853 179.335 177.584 -0.170 0.000 1.169 223 A CA 1.691 53.650 52.037 -0.130 0.000 0.635 223 A CB -0.241 18.816 19.000 0.095 0.000 0.810 223 A HN 0.377 nan 8.150 nan 0.000 0.446 224 E N -0.800 119.294 120.200 -0.176 0.000 2.338 224 E HA -0.058 4.292 4.350 -0.000 0.000 0.197 224 E C 1.055 177.459 176.600 -0.326 0.000 1.007 224 E CA 0.706 56.949 56.400 -0.262 0.000 0.849 224 E CB -0.346 29.137 29.700 -0.362 0.000 0.774 224 E HN 0.711 nan 8.360 nan 0.000 0.506 225 F N -0.024 119.856 119.950 -0.116 0.000 2.661 225 F HA 0.010 4.537 4.527 -0.001 0.000 0.298 225 F C 0.707 176.401 175.800 -0.176 0.000 1.137 225 F CA 0.038 57.958 58.000 -0.134 0.000 1.454 225 F CB -0.086 38.845 39.000 -0.116 0.000 1.103 225 F HN -0.230 nan 8.300 nan 0.000 0.577 226 V N 1.856 121.710 119.914 -0.099 0.000 2.572 226 V HA -0.050 4.070 4.120 -0.000 0.000 0.291 226 V C 0.995 177.031 176.094 -0.097 0.000 1.039 226 V CA 0.147 62.327 62.300 -0.200 0.000 1.055 226 V CB 0.649 32.163 31.823 -0.515 0.000 0.969 226 V HN 0.290 nan 8.190 nan 0.000 0.482 227 N N 1.924 120.582 118.700 -0.069 0.000 2.388 227 N HA 0.009 4.749 4.740 -0.000 0.000 0.176 227 N C 0.549 176.056 175.510 -0.004 0.000 1.062 227 N CA 0.085 53.118 53.050 -0.028 0.000 0.895 227 N CB 0.260 38.731 38.487 -0.027 0.000 1.018 227 N HN 0.684 nan 8.380 nan 0.000 0.456 228 D N 2.591 122.988 120.400 -0.005 0.000 2.371 228 D HA 0.055 4.695 4.640 -0.000 0.000 0.256 228 D C -1.453 174.896 176.300 0.082 0.000 1.193 228 D CA -1.541 52.477 54.000 0.031 0.000 0.881 228 D CB 1.708 42.523 40.800 0.026 0.000 1.143 228 D HN 0.097 nan 8.370 nan 0.000 0.473 229 P HA -0.031 nan 4.420 nan 0.000 0.230 229 P C 0.884 178.224 177.300 0.067 0.000 1.158 229 P CA 0.438 63.577 63.100 0.064 0.000 0.769 229 P CB 0.396 32.117 31.700 0.035 0.000 0.807 230 R N -1.454 119.088 120.500 0.070 0.000 2.276 230 R HA 0.084 4.424 4.340 -0.000 0.000 0.203 230 R C 0.914 177.255 176.300 0.068 0.000 1.017 230 R CA -0.004 56.127 56.100 0.051 0.000 1.010 230 R CB -0.411 29.912 30.300 0.038 0.000 0.900 230 R HN 0.220 nan 8.270 nan 0.000 0.469 231 F N 1.412 121.349 119.950 -0.022 0.000 2.399 231 F HA 0.300 4.826 4.527 -0.001 0.000 0.342 231 F C 0.021 175.812 175.800 -0.014 0.000 1.106 231 F CA -0.409 57.578 58.000 -0.022 0.000 1.196 231 F CB 0.652 39.639 39.000 -0.023 0.000 1.163 231 F HN -0.299 nan 8.300 nan 0.000 0.547 232 R N 3.862 123.764 120.500 -0.997 0.000 2.564 232 R HA 0.291 4.631 4.340 -0.000 0.000 0.284 232 R C -1.029 174.639 176.300 -1.053 0.000 1.031 232 R CA -0.732 54.914 56.100 -0.757 0.000 0.904 232 R CB 1.828 31.922 30.300 -0.345 0.000 1.199 232 R HN 0.813 nan 8.270 nan 0.000 0.443 233 S N 2.647 117.995 115.700 -0.587 0.000 2.558 233 S HA -0.003 4.466 4.470 -0.000 0.000 0.288 233 S C 1.160 175.646 174.600 -0.191 0.000 1.318 233 S CA -0.260 57.788 58.200 -0.253 0.000 1.056 233 S CB 0.494 63.712 63.200 0.028 0.000 0.853 233 S HN 0.570 nan 8.310 nan 0.000 0.505 234 I N 4.744 125.240 120.570 -0.122 0.000 3.291 234 I HA 0.017 4.187 4.170 -0.000 0.000 0.279 234 I C 2.281 178.375 176.117 -0.038 0.000 1.294 234 I CA 0.813 62.057 61.300 -0.092 0.000 1.428 234 I CB -0.511 37.440 38.000 -0.082 0.000 1.070 234 I HN 0.805 nan 8.210 nan 0.000 0.478 235 S N 0.956 116.663 115.700 0.013 0.000 2.372 235 S HA -0.073 4.397 4.470 -0.000 0.000 0.227 235 S C -1.195 173.431 174.600 0.043 0.000 1.044 235 S CA 0.839 59.081 58.200 0.071 0.000 1.050 235 S CB -0.951 62.382 63.200 0.221 0.000 0.901 235 S HN 0.257 nan 8.310 nan 0.000 0.447 239 T N 1.276 115.853 114.554 0.039 0.000 2.737 239 T HA -0.253 4.097 4.350 -0.000 0.000 0.269 239 T C 1.392 176.110 174.700 0.030 0.000 1.040 239 T CA 1.884 64.005 62.100 0.035 0.000 1.142 239 T CB -0.259 68.626 68.868 0.028 0.000 0.861 239 T HN 0.390 nan 8.240 nan 0.000 0.456 240 Q N -0.075 119.738 119.800 0.022 0.000 2.365 240 Q HA 0.361 4.701 4.340 -0.000 0.000 0.203 240 Q C 1.399 177.418 176.000 0.031 0.000 0.929 240 Q CA 0.290 56.104 55.803 0.019 0.000 0.948 240 Q CB 0.572 29.313 28.738 0.004 0.000 1.043 240 Q HN 0.596 nan 8.270 nan 0.000 0.505 241 G N 0.114 108.946 108.800 0.053 0.000 2.154 241 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.186 241 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.186 241 G C 0.156 175.098 174.900 0.068 0.000 1.000 241 G CA -0.328 44.827 45.100 0.091 0.000 0.664 241 G HN 0.471 nan 8.290 nan 0.000 0.513 242 A N 0.045 122.886 122.820 0.036 0.000 2.540 242 A HA 0.571 4.891 4.320 -0.000 0.000 0.239 242 A C 0.944 178.531 177.584 0.005 0.000 1.061 242 A CA 1.158 53.195 52.037 -0.000 0.000 0.758 242 A CB 0.195 19.183 19.000 -0.021 0.000 0.991 242 A HN 0.494 nan 8.150 nan 0.000 0.502 243 E N 0.653 120.818 120.200 -0.058 0.000 2.526 243 E HA -0.019 4.331 4.350 -0.000 0.000 0.208 243 E C 0.006 176.574 176.600 -0.054 0.000 0.997 243 E CA 0.113 56.447 56.400 -0.109 0.000 0.961 243 E CB 0.251 29.796 29.700 -0.258 0.000 1.030 243 E HN 0.836 nan 8.360 nan 0.000 0.483 244 N N 1.006 119.689 118.700 -0.029 0.000 2.338 244 N HA 0.144 4.884 4.740 -0.000 0.000 0.251 244 N C -0.312 175.220 175.510 0.037 0.000 1.199 244 N CA -0.079 52.965 53.050 -0.010 0.000 0.879 244 N CB 0.308 38.823 38.487 0.046 0.000 1.159 244 N HN 0.014 nan 8.380 nan 0.000 0.514 245 I N 0.624 121.197 120.570 0.004 0.000 2.533 245 I HA 0.443 4.613 4.170 -0.000 0.000 0.290 245 I C -0.781 175.343 176.117 0.012 0.000 1.056 245 I CA -0.852 60.457 61.300 0.016 0.000 1.057 245 I CB 2.211 40.201 38.000 -0.017 0.000 1.240 245 I HN -0.170 nan 8.210 nan 0.000 0.423 246 I N 6.449 127.031 120.570 0.019 0.000 2.382 246 I HA 0.314 4.484 4.170 -0.000 0.000 0.286 246 I C -0.849 175.287 176.117 0.032 0.000 1.002 246 I CA -0.713 60.604 61.300 0.028 0.000 1.135 246 I CB 1.918 39.938 38.000 0.032 0.000 1.288 246 I HN 0.328 nan 8.210 nan 0.000 0.448 247 L N 8.402 129.627 121.223 0.003 0.000 2.272 247 L HA 0.549 4.889 4.340 -0.000 0.000 0.289 247 L C -1.028 175.800 176.870 -0.069 0.000 1.032 247 L CA -0.030 54.796 54.840 -0.024 0.000 0.810 247 L CB 0.777 42.803 42.059 -0.054 0.000 1.205 247 L HN 0.439 nan 8.230 nan 0.000 0.422 248 L N 5.862 127.054 121.223 -0.051 0.000 2.317 248 L HA 0.603 4.943 4.340 -0.000 0.000 0.281 248 L C -0.015 176.733 176.870 -0.205 0.000 1.024 248 L CA -0.615 54.160 54.840 -0.109 0.000 0.810 248 L CB 1.341 43.406 42.059 0.010 0.000 1.240 248 L HN 0.630 nan 8.230 nan 0.000 0.427 249 K N 1.066 121.213 120.400 -0.422 0.000 2.509 249 K HA 0.705 5.025 4.320 -0.000 0.000 0.266 249 K C -1.115 175.250 176.600 -0.392 0.000 0.987 249 K CA -0.725 55.273 56.287 -0.482 0.000 0.868 249 K CB 2.816 34.878 32.500 -0.731 0.000 1.421 249 K HN 0.523 nan 8.250 nan 0.000 0.444 250 T N -0.300 114.119 114.554 -0.225 0.000 2.868 250 T HA 0.470 4.820 4.350 -0.000 0.000 0.306 250 T C -0.845 173.833 174.700 -0.036 0.000 1.224 250 T CA -0.492 61.586 62.100 -0.037 0.000 1.012 250 T CB 0.565 69.415 68.868 -0.030 0.000 1.221 250 T HN 0.386 nan 8.240 nan 0.000 0.499 251 F N 1.538 121.529 119.950 0.068 0.000 2.765 251 F HA 0.266 4.793 4.527 0.000 0.000 0.302 251 F C 2.433 178.315 175.800 0.136 0.000 1.111 251 F CA -0.094 57.956 58.000 0.083 0.000 1.359 251 F CB 0.367 39.353 39.000 -0.023 0.000 1.097 251 F HN 0.468 nan 8.300 nan 0.000 0.577 252 S N -0.575 115.248 115.700 0.206 0.000 2.489 252 S HA -0.031 4.439 4.470 -0.000 0.000 0.228 252 S C 1.792 176.497 174.600 0.176 0.000 0.995 252 S CA 0.718 59.020 58.200 0.168 0.000 0.934 252 S CB 0.126 63.386 63.200 0.100 0.000 0.771 252 S HN 0.188 nan 8.310 nan 0.000 0.522 253 K N 1.121 121.617 120.400 0.160 0.000 2.758 253 K HA 0.371 4.691 4.320 -0.000 0.000 0.247 253 K C 1.822 178.589 176.600 0.278 0.000 1.155 253 K CA -0.128 56.306 56.287 0.244 0.000 1.011 253 K CB -1.202 31.411 32.500 0.187 0.000 1.633 253 K HN 0.153 nan 8.250 nan 0.000 0.438 254 I N 2.055 122.643 120.570 0.030 0.000 2.361 254 I HA -0.240 3.930 4.170 -0.000 0.000 0.251 254 I C 1.861 177.946 176.117 -0.053 0.000 1.133 254 I CA 1.422 62.571 61.300 -0.252 0.000 1.413 254 I CB 0.047 37.600 38.000 -0.745 0.000 1.073 254 I HN 0.267 nan 8.210 nan 0.000 0.424 255 H N 1.244 120.387 119.070 0.121 0.000 2.556 255 H HA 0.265 4.821 4.556 -0.000 0.000 0.268 255 H C 1.109 176.614 175.328 0.295 0.000 0.996 255 H CA 0.561 56.766 56.048 0.262 0.000 1.157 255 H CB -0.260 29.669 29.762 0.279 0.000 1.355 255 H HN 0.466 nan 8.280 nan 0.000 0.597 262 V N -0.294 119.664 119.914 0.074 0.000 2.444 262 V HA 0.931 5.051 4.120 -0.000 0.000 0.294 262 V C 0.582 176.841 176.094 0.273 0.000 1.022 262 V CA -0.575 61.775 62.300 0.083 0.000 0.850 262 V CB 1.907 33.647 31.823 -0.139 0.000 0.992 262 V HN 0.531 nan 8.190 nan 0.000 0.426 263 G N 3.249 112.206 108.800 0.262 0.000 2.788 263 G HA2 0.870 4.830 3.960 -0.000 0.000 0.293 263 G HA3 0.870 4.830 3.960 -0.000 0.000 0.293 263 G C -1.719 173.400 174.900 0.365 0.000 1.392 263 G CA -0.624 44.659 45.100 0.305 0.000 0.810 263 G HN 0.984 nan 8.290 nan 0.000 0.508 264 Y N -3.019 117.348 120.300 0.111 0.000 2.677 264 Y HA 0.817 5.366 4.550 -0.000 0.000 0.334 264 Y C -0.474 175.452 175.900 0.044 0.000 1.196 264 Y CA -1.531 56.616 58.100 0.078 0.000 1.059 264 Y CB 0.959 39.479 38.460 0.101 0.000 1.315 264 Y HN 1.091 nan 8.280 nan 0.000 0.455 265 A N 1.227 124.132 122.820 0.141 0.000 2.340 265 A HA 0.866 5.186 4.320 -0.000 0.000 0.331 265 A C -1.586 176.070 177.584 0.120 0.000 1.140 265 A CA -0.886 51.182 52.037 0.052 0.000 0.801 265 A CB 1.428 20.466 19.000 0.062 0.000 1.234 265 A HN 0.881 nan 8.150 nan 0.000 0.469 266 V N 0.659 120.589 119.914 0.026 0.000 2.487 266 V HA 0.843 4.963 4.120 -0.000 0.000 0.298 266 V C 0.298 176.402 176.094 0.016 0.000 1.028 266 V CA 0.272 62.575 62.300 0.005 0.000 0.860 266 V CB 0.804 32.543 31.823 -0.140 0.000 0.991 266 V HN 1.634 nan 8.190 nan 0.000 0.427 267 A N 2.467 125.313 122.820 0.043 0.000 2.536 267 A HA 0.606 4.926 4.320 -0.000 0.000 0.293 267 A C -0.825 176.815 177.584 0.093 0.000 1.119 267 A CA -0.656 51.424 52.037 0.071 0.000 0.654 267 A CB 0.985 20.040 19.000 0.090 0.000 1.291 267 A HN 0.884 nan 8.150 nan 0.000 0.439 268 H N 0.356 119.445 119.070 0.032 0.000 2.948 268 H HA 0.084 4.640 4.556 -0.000 0.000 0.351 268 H C -1.688 173.667 175.328 0.044 0.000 1.079 268 H CA -0.169 55.900 56.048 0.035 0.000 1.407 268 H CB 1.134 30.916 29.762 0.034 0.000 1.373 268 H HN 0.174 nan 8.280 nan 0.000 0.605 269 P HA -0.171 nan 4.420 nan 0.000 0.217 269 P C 1.492 178.816 177.300 0.041 0.000 1.148 269 P CA 2.527 65.537 63.100 -0.150 0.000 0.828 269 P CB 0.013 31.567 31.700 -0.243 0.000 0.783 270 T N -3.718 110.980 114.554 0.240 0.000 2.833 270 T HA -0.101 4.249 4.350 -0.000 0.000 0.269 270 T C 1.774 176.596 174.700 0.204 0.000 1.054 270 T CA 1.231 63.475 62.100 0.240 0.000 1.135 270 T CB -1.407 67.634 68.868 0.289 0.000 0.869 270 T HN -0.093 nan 8.240 nan 0.000 0.466 271 V N 1.424 121.486 119.914 0.247 0.000 2.407 271 V HA -0.021 4.099 4.120 -0.000 0.000 0.245 271 V C 2.747 178.960 176.094 0.197 0.000 1.041 271 V CA 0.862 63.318 62.300 0.259 0.000 1.040 271 V CB -0.555 31.407 31.823 0.231 0.000 0.671 271 V HN 0.395 nan 8.190 nan 0.000 0.455 272 I N 0.961 121.613 120.570 0.137 0.000 2.208 272 I HA -0.232 3.938 4.170 -0.000 0.000 0.245 272 I C 2.710 178.872 176.117 0.074 0.000 1.097 272 I CA 1.982 63.340 61.300 0.096 0.000 1.363 272 I CB -1.532 36.504 38.000 0.061 0.000 1.051 272 I HN 0.315 nan 8.210 nan 0.000 0.413 273 A N 0.813 123.671 122.820 0.062 0.000 1.933 273 A HA -0.109 4.210 4.320 -0.000 0.000 0.218 273 A C 1.705 179.304 177.584 0.024 0.000 1.175 273 A CA 0.781 52.837 52.037 0.031 0.000 0.628 273 A CB -0.655 18.361 19.000 0.026 0.000 0.814 273 A HN 0.301 nan 8.150 nan 0.000 0.444 277 R N -0.338 120.030 120.500 -0.219 0.000 2.280 277 R HA 0.140 4.480 4.340 -0.000 0.000 0.207 277 R C 0.682 176.496 176.300 -0.809 0.000 1.043 277 R CA 0.829 56.625 56.100 -0.507 0.000 1.006 277 R CB -0.135 29.813 30.300 -0.586 0.000 0.885 277 R HN 0.463 nan 8.270 nan 0.000 0.467 278 Y N -0.615 119.652 120.300 -0.054 0.000 2.636 278 Y HA 0.203 4.753 4.550 -0.000 0.000 0.260 278 Y C 0.267 176.131 175.900 -0.060 0.000 1.177 278 Y CA -0.857 57.205 58.100 -0.062 0.000 1.209 278 Y CB 0.707 39.119 38.460 -0.080 0.000 1.166 278 Y HN -0.198 nan 8.280 nan 0.000 0.531 279 V N -2.650 117.262 119.914 -0.004 0.000 3.001 279 V HA 0.915 5.035 4.120 -0.000 0.000 0.314 279 V C 0.019 176.089 176.094 -0.040 0.000 1.099 279 V CA -1.587 60.708 62.300 -0.008 0.000 0.989 279 V CB 1.657 33.482 31.823 0.003 0.000 1.040 279 V HN -0.018 nan 8.190 nan 0.000 0.434 280 A N 2.233 125.035 122.820 -0.030 0.000 3.078 280 A HA 0.758 5.078 4.320 -0.000 0.000 0.279 280 A C 1.168 178.722 177.584 -0.050 0.000 1.594 280 A CA 0.443 52.453 52.037 -0.044 0.000 1.301 280 A CB -1.284 17.697 19.000 -0.032 0.000 1.162 280 A HN 2.760 nan 8.150 nan 0.000 0.585 281 G N 1.022 109.787 108.800 -0.057 0.000 2.692 281 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.248 281 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.248 281 G C -0.363 174.513 174.900 -0.041 0.000 1.340 281 G CA 0.025 45.090 45.100 -0.058 0.000 0.896 281 G HN 0.754 nan 8.290 nan 0.000 0.570 282 E N 0.660 120.833 120.200 -0.045 0.000 2.121 282 E HA 0.444 4.794 4.350 -0.000 0.000 0.255 282 E C -0.313 176.258 176.600 -0.048 0.000 0.906 282 E CA -0.316 56.063 56.400 -0.034 0.000 0.745 282 E CB 1.035 30.716 29.700 -0.032 0.000 1.155 282 E HN 0.405 nan 8.360 nan 0.000 0.424 283 K N 3.313 123.693 120.400 -0.033 0.000 3.206 283 K HA 0.260 4.580 4.320 -0.000 0.000 0.180 283 K C -0.367 176.233 176.600 -0.000 0.000 1.088 283 K CA -0.446 55.828 56.287 -0.022 0.000 0.872 283 K CB 0.693 33.183 32.500 -0.017 0.000 0.976 283 K HN 0.313 nan 8.250 nan 0.000 0.564 284 I N 2.025 122.580 120.570 -0.025 0.000 2.779 284 I HA -0.020 4.150 4.170 -0.000 0.000 0.285 284 I C 0.821 176.925 176.117 -0.022 0.000 1.134 284 I CA -0.408 60.877 61.300 -0.024 0.000 1.398 284 I CB 0.012 37.981 38.000 -0.052 0.000 1.404 284 I HN 0.468 nan 8.210 nan 0.000 0.587 285 N N 2.639 121.342 118.700 0.005 0.000 2.508 285 N HA -0.028 4.712 4.740 -0.000 0.000 0.264 285 N C 0.567 176.114 175.510 0.062 0.000 1.216 285 N CA -0.143 52.931 53.050 0.041 0.000 0.943 285 N CB 0.572 39.088 38.487 0.049 0.000 1.113 285 N HN 0.412 nan 8.380 nan 0.000 0.447 286 F N 1.598 121.534 119.950 -0.023 0.000 2.171 286 F HA -0.126 4.401 4.527 -0.000 0.000 0.300 286 F C 2.247 178.019 175.800 -0.047 0.000 1.090 286 F CA 1.096 59.076 58.000 -0.034 0.000 1.293 286 F CB -0.531 38.449 39.000 -0.033 0.000 1.013 286 F HN 0.615 nan 8.300 nan 0.000 0.486 287 S N -0.386 115.426 115.700 0.188 0.000 2.368 287 S HA -0.130 4.340 4.470 -0.000 0.000 0.225 287 S C 2.390 177.008 174.600 0.029 0.000 1.030 287 S CA 1.187 59.434 58.200 0.078 0.000 0.999 287 S CB -1.089 62.130 63.200 0.031 0.000 0.844 287 S HN 0.527 nan 8.310 nan 0.000 0.459 288 G N 1.079 109.882 108.800 0.005 0.000 2.408 288 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.217 288 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.217 288 G C 1.452 176.270 174.900 -0.136 0.000 1.150 288 G CA 0.858 45.919 45.100 -0.065 0.000 0.776 288 G HN 0.410 nan 8.290 nan 0.000 0.542 289 V N 1.228 121.085 119.914 -0.095 0.000 2.270 289 V HA -0.141 3.979 4.120 -0.000 0.000 0.245 289 V C 2.595 178.620 176.094 -0.115 0.000 1.043 289 V CA 2.236 64.448 62.300 -0.146 0.000 1.014 289 V CB -0.420 31.312 31.823 -0.153 0.000 0.645 289 V HN 0.238 nan 8.190 nan 0.000 0.447 290 D N 0.299 120.697 120.400 -0.004 0.000 2.117 290 D HA -0.117 4.523 4.640 -0.000 0.000 0.197 290 D C 2.214 178.488 176.300 -0.043 0.000 0.987 290 D CA 1.636 55.645 54.000 0.016 0.000 0.829 290 D CB -0.434 40.424 40.800 0.097 0.000 0.961 290 D HN 0.406 nan 8.370 nan 0.000 0.460 291 A N 0.949 123.732 122.820 -0.061 0.000 1.883 291 A HA -0.111 4.208 4.320 -0.000 0.000 0.217 291 A C 2.309 179.808 177.584 -0.141 0.000 1.186 291 A CA 2.517 54.506 52.037 -0.080 0.000 0.624 291 A CB -0.910 18.049 19.000 -0.068 0.000 0.822 291 A HN 0.243 nan 8.150 nan 0.000 0.444 292 A N -0.270 122.368 122.820 -0.303 0.000 1.883 292 A HA -0.085 4.235 4.320 -0.000 0.000 0.217 292 A C 2.186 179.607 177.584 -0.272 0.000 1.186 292 A CA 1.606 53.296 52.037 -0.578 0.000 0.624 292 A CB -0.725 17.597 19.000 -1.129 0.000 0.822 292 A HN 0.483 nan 8.150 nan 0.000 0.444 293 L N -0.747 120.365 121.223 -0.185 0.000 2.042 293 L HA -0.247 4.093 4.340 -0.000 0.000 0.210 293 L C 3.073 179.928 176.870 -0.025 0.000 1.076 293 L CA 1.293 56.084 54.840 -0.082 0.000 0.749 293 L CB -0.523 41.498 42.059 -0.062 0.000 0.893 293 L HN 0.448 nan 8.230 nan 0.000 0.432 294 A N -1.259 121.546 122.820 -0.024 0.000 1.930 294 A HA -0.093 4.227 4.320 -0.000 0.000 0.217 294 A C 1.804 179.417 177.584 0.048 0.000 1.175 294 A CA 1.098 53.138 52.037 0.007 0.000 0.627 294 A CB -0.383 18.612 19.000 -0.007 0.000 0.815 294 A HN 0.346 nan 8.150 nan 0.000 0.443 298 D N 1.870 122.341 120.400 0.118 0.000 2.639 298 D HA 0.197 4.837 4.640 -0.000 0.000 0.233 298 D C 1.174 177.572 176.300 0.162 0.000 1.161 298 D CA -0.039 54.042 54.000 0.136 0.000 1.003 298 D CB 0.271 41.159 40.800 0.147 0.000 1.034 298 D HN 0.166 nan 8.370 nan 0.000 0.514 299 S N 0.510 116.278 115.700 0.113 0.000 2.399 299 S HA -0.174 4.296 4.470 -0.000 0.000 0.231 299 S C 2.098 176.750 174.600 0.086 0.000 1.022 299 S CA 0.712 58.966 58.200 0.089 0.000 0.983 299 S CB -0.081 63.156 63.200 0.062 0.000 0.803 299 S HN 0.338 nan 8.310 nan 0.000 0.480 300 A N 1.402 124.281 122.820 0.100 0.000 1.902 300 A HA 0.037 4.357 4.320 -0.000 0.000 0.217 300 A C 1.922 179.589 177.584 0.138 0.000 1.181 300 A CA 1.434 53.527 52.037 0.093 0.000 0.623 300 A CB -1.050 17.997 19.000 0.078 0.000 0.818 300 A HN 0.555 nan 8.150 nan 0.000 0.443 301 F N 0.718 120.714 119.950 0.076 0.000 2.134 301 F HA -0.163 4.364 4.527 0.000 0.000 0.299 301 F C 1.934 177.795 175.800 0.101 0.000 1.097 301 F CA 1.440 59.517 58.000 0.128 0.000 1.264 301 F CB -0.050 39.019 39.000 0.115 0.000 1.001 301 F HN 0.135 nan 8.300 nan 0.000 0.479 302 I N 0.247 120.835 120.570 0.030 0.000 2.226 302 I HA -0.259 3.910 4.170 -0.000 0.000 0.245 302 I C 2.339 178.339 176.117 -0.195 0.000 1.100 302 I CA 1.678 62.888 61.300 -0.151 0.000 1.374 302 I CB -1.929 36.008 38.000 -0.105 0.000 1.057 302 I HN 0.164 nan 8.210 nan 0.000 0.413 303 T N 0.654 115.155 114.554 -0.088 0.000 2.665 303 T HA -0.271 4.079 4.350 -0.000 0.000 0.268 303 T C 1.883 176.545 174.700 -0.063 0.000 1.035 303 T CA 1.849 63.913 62.100 -0.060 0.000 1.151 303 T CB -0.667 68.200 68.868 -0.002 0.000 0.862 303 T HN 0.306 nan 8.240 nan 0.000 0.438 304 Y N 1.723 121.896 120.300 -0.211 0.000 2.181 304 Y HA -0.137 4.412 4.550 -0.000 0.000 0.288 304 Y C 2.840 178.567 175.900 -0.289 0.000 1.146 304 Y CA 1.305 59.267 58.100 -0.230 0.000 1.164 304 Y CB -0.898 37.416 38.460 -0.242 0.000 0.982 304 Y HN 0.176 nan 8.280 nan 0.000 0.515 305 S N -0.247 115.079 115.700 -0.623 0.000 2.368 305 S HA -0.249 4.221 4.470 -0.000 0.000 0.225 305 S C 2.242 176.679 174.600 -0.272 0.000 1.030 305 S CA 1.806 59.641 58.200 -0.609 0.000 0.999 305 S CB -0.490 62.334 63.200 -0.627 0.000 0.844 305 S HN 0.600 nan 8.310 nan 0.000 0.459 306 K N 0.774 121.044 120.400 -0.217 0.000 2.025 306 K HA -0.090 4.230 4.320 -0.000 0.000 0.207 306 K C 2.347 178.914 176.600 -0.056 0.000 1.049 306 K CA 1.408 57.660 56.287 -0.058 0.000 0.933 306 K CB -0.304 32.132 32.500 -0.107 0.000 0.714 306 K HN 0.330 nan 8.250 nan 0.000 0.438 307 K N 0.327 120.662 120.400 -0.108 0.000 2.020 307 K HA -0.174 4.146 4.320 -0.000 0.000 0.212 307 K C 2.236 178.767 176.600 -0.115 0.000 1.050 307 K CA 1.940 58.181 56.287 -0.078 0.000 0.929 307 K CB -0.329 32.155 32.500 -0.026 0.000 0.714 307 K HN 0.091 nan 8.250 nan 0.000 0.443 308 S N 0.463 116.015 115.700 -0.247 0.000 2.368 308 S HA -0.200 4.270 4.470 -0.000 0.000 0.225 308 S C 1.801 176.306 174.600 -0.159 0.000 1.030 308 S CA 1.843 59.889 58.200 -0.257 0.000 0.999 308 S CB -0.514 62.370 63.200 -0.528 0.000 0.844 308 S HN 0.489 nan 8.310 nan 0.000 0.459 309 N N 1.306 119.930 118.700 -0.126 0.000 2.104 309 N HA -0.123 4.617 4.740 -0.000 0.000 0.190 309 N C 1.302 176.748 175.510 -0.107 0.000 1.024 309 N CA 1.961 54.945 53.050 -0.110 0.000 0.853 309 N CB -0.404 38.036 38.487 -0.077 0.000 1.008 309 N HN 0.349 nan 8.380 nan 0.000 0.424 310 D N -0.550 119.806 120.400 -0.073 0.000 2.117 310 D HA -0.107 4.533 4.640 -0.000 0.000 0.197 310 D C 2.027 178.283 176.300 -0.074 0.000 0.987 310 D CA 0.799 54.758 54.000 -0.068 0.000 0.829 310 D CB -0.407 40.366 40.800 -0.045 0.000 0.961 310 D HN 0.113 nan 8.370 nan 0.000 0.460 311 V N 0.854 120.727 119.914 -0.069 0.000 2.287 311 V HA -0.230 3.889 4.120 -0.000 0.000 0.248 311 V C 2.521 178.570 176.094 -0.075 0.000 1.053 311 V CA 1.756 64.019 62.300 -0.061 0.000 1.027 311 V CB -0.554 31.240 31.823 -0.047 0.000 0.646 311 V HN 0.139 nan 8.190 nan 0.000 0.447 312 S N -0.768 114.880 115.700 -0.087 0.000 2.382 312 S HA -0.217 4.253 4.470 -0.000 0.000 0.228 312 S C 2.097 176.634 174.600 -0.105 0.000 1.027 312 S CA 1.646 59.792 58.200 -0.090 0.000 0.991 312 S CB -0.400 62.746 63.200 -0.090 0.000 0.823 312 S HN 0.533 nan 8.310 nan 0.000 0.469 313 R N 1.014 121.441 120.500 -0.121 0.000 2.091 313 R HA -0.128 4.212 4.340 -0.000 0.000 0.238 313 R C 2.145 178.358 176.300 -0.145 0.000 1.136 313 R CA 1.360 57.374 56.100 -0.144 0.000 0.959 313 R CB -0.164 30.046 30.300 -0.151 0.000 0.856 313 R HN 0.298 nan 8.270 nan 0.000 0.437 314 Q N 0.297 120.029 119.800 -0.114 0.000 2.167 314 Q HA -0.099 4.241 4.340 -0.000 0.000 0.202 314 Q C 2.183 178.119 176.000 -0.106 0.000 0.970 314 Q CA 1.184 56.925 55.803 -0.104 0.000 0.855 314 Q CB -0.107 28.589 28.738 -0.070 0.000 0.911 314 Q HN 0.479 nan 8.270 nan 0.000 0.438 315 I N 0.314 120.825 120.570 -0.098 0.000 2.226 315 I HA -0.270 3.899 4.170 -0.000 0.000 0.245 315 I C 2.177 178.226 176.117 -0.114 0.000 1.100 315 I CA 0.672 61.916 61.300 -0.092 0.000 1.374 315 I CB -0.235 37.716 38.000 -0.081 0.000 1.057 315 I HN 0.146 nan 8.210 nan 0.000 0.413 316 L N 0.587 121.729 121.223 -0.134 0.000 2.072 316 L HA -0.105 4.235 4.340 -0.000 0.000 0.205 316 L C 2.237 178.964 176.870 -0.237 0.000 1.079 316 L CA 1.727 56.471 54.840 -0.160 0.000 0.752 316 L CB -0.433 41.543 42.059 -0.138 0.000 0.906 316 L HN 0.111 nan 8.230 nan 0.000 0.436 317 L N -0.413 120.633 121.223 -0.294 0.000 2.083 317 L HA -0.229 4.111 4.340 -0.000 0.000 0.209 317 L C 2.617 179.359 176.870 -0.214 0.000 1.083 317 L CA 1.554 56.135 54.840 -0.431 0.000 0.752 317 L CB -0.730 41.050 42.059 -0.464 0.000 0.899 317 L HN 0.356 nan 8.230 nan 0.000 0.433 318 K N 0.663 120.980 120.400 -0.139 0.000 2.020 318 K HA -0.241 4.079 4.320 -0.000 0.000 0.212 318 K C 2.168 178.718 176.600 -0.082 0.000 1.050 318 K CA 1.723 57.961 56.287 -0.081 0.000 0.929 318 K CB -0.131 32.327 32.500 -0.072 0.000 0.714 318 K HN 0.265 nan 8.250 nan 0.000 0.443 319 A N 1.175 123.929 122.820 -0.110 0.000 1.902 319 A HA -0.134 4.186 4.320 -0.000 0.000 0.217 319 A C 2.158 179.669 177.584 -0.120 0.000 1.181 319 A CA 1.482 53.452 52.037 -0.110 0.000 0.623 319 A CB -0.656 18.269 19.000 -0.124 0.000 0.818 319 A HN 0.342 nan 8.150 nan 0.000 0.443 320 L N -0.873 120.251 121.223 -0.164 0.000 2.046 320 L HA -0.221 4.119 4.340 -0.000 0.000 0.208 320 L C 2.591 179.454 176.870 -0.012 0.000 1.077 320 L CA 1.749 56.504 54.840 -0.142 0.000 0.747 320 L CB -0.626 41.324 42.059 -0.181 0.000 0.896 320 L HN 0.457 nan 8.230 nan 0.000 0.432 321 E N 0.014 120.234 120.200 0.033 0.000 2.077 321 E HA -0.220 4.130 4.350 -0.000 0.000 0.193 321 E C 1.810 178.413 176.600 0.004 0.000 0.989 321 E CA 1.303 57.738 56.400 0.058 0.000 0.800 321 E CB -0.039 29.705 29.700 0.074 0.000 0.746 321 E HN 0.412 nan 8.360 nan 0.000 0.452 322 D N 0.480 120.868 120.400 -0.020 0.000 2.133 322 D HA -0.156 4.484 4.640 -0.000 0.000 0.195 322 D C 1.747 178.028 176.300 -0.031 0.000 0.997 322 D CA 1.026 55.010 54.000 -0.028 0.000 0.840 322 D CB -0.047 40.730 40.800 -0.040 0.000 0.947 322 D HN 0.177 nan 8.370 nan 0.000 0.452 323 L N -0.351 120.846 121.223 -0.043 0.000 2.558 323 L HA 0.115 4.455 4.340 -0.000 0.000 0.225 323 L C 0.329 177.173 176.870 -0.043 0.000 1.128 323 L CA 0.054 54.866 54.840 -0.047 0.000 0.868 323 L CB -0.106 41.911 42.059 -0.069 0.000 1.006 323 L HN -0.053 nan 8.230 nan 0.000 0.454 324 K N 0.928 121.309 120.400 -0.032 0.000 3.150 324 K HA -0.165 4.154 4.320 -0.000 0.000 0.267 324 K C -0.541 176.032 176.600 -0.045 0.000 1.028 324 K CA 0.390 56.660 56.287 -0.027 0.000 0.753 324 K CB -1.813 30.671 32.500 -0.026 0.000 1.288 324 K HN 0.266 nan 8.250 nan 0.000 0.473 325 L N 1.157 122.350 121.223 -0.051 0.000 2.265 325 L HA 0.355 4.695 4.340 -0.000 0.000 0.289 325 L C -1.979 174.872 176.870 -0.032 0.000 1.033 325 L CA -2.244 52.547 54.840 -0.082 0.000 0.814 325 L CB 1.006 42.985 42.059 -0.134 0.000 1.203 325 L HN -0.137 nan 8.230 nan 0.000 0.423 326 P HA 0.127 nan 4.420 nan 0.000 0.269 326 P C -1.502 175.835 177.300 0.061 0.000 1.209 326 P CA 0.158 63.220 63.100 -0.064 0.000 0.776 326 P CB 0.405 32.082 31.700 -0.040 0.000 0.876 327 Y N -0.575 119.821 120.300 0.161 0.000 2.615 327 Y HA 0.689 5.239 4.550 -0.000 0.000 0.341 327 Y C -1.323 174.781 175.900 0.341 0.000 1.089 327 Y CA -1.582 56.699 58.100 0.302 0.000 1.049 327 Y CB 0.783 39.349 38.460 0.177 0.000 1.296 327 Y HN 0.047 nan 8.280 nan 0.000 0.470 328 L N 2.518 124.079 121.223 0.564 0.000 2.360 328 L HA 0.564 4.904 4.340 -0.000 0.000 0.271 328 L C -2.369 174.696 176.870 0.325 0.000 1.057 328 L CA -2.201 52.840 54.840 0.334 0.000 0.803 328 L CB 1.355 43.570 42.059 0.260 0.000 1.207 328 L HN 0.443 nan 8.230 nan 0.000 0.445 329 P HA 0.002 nan 4.420 nan 0.000 0.267 329 P C -0.782 176.536 177.300 0.030 0.000 1.205 329 P CA -0.020 63.160 63.100 0.133 0.000 0.765 329 P CB 0.819 32.554 31.700 0.059 0.000 0.828 330 S N 2.459 118.144 115.700 -0.026 0.000 2.438 330 S HA 0.216 4.686 4.470 -0.000 0.000 0.316 330 S C 0.467 174.926 174.600 -0.235 0.000 1.084 330 S CA -0.471 57.616 58.200 -0.188 0.000 1.107 330 S CB 0.076 63.153 63.200 -0.206 0.000 0.981 330 S HN 0.248 nan 8.310 nan 0.000 0.466 331 E N 3.442 123.454 120.200 -0.313 0.000 2.562 331 E HA 0.236 4.586 4.350 -0.000 0.000 0.214 331 E C 0.909 177.333 176.600 -0.294 0.000 0.979 331 E CA 0.016 56.260 56.400 -0.261 0.000 1.002 331 E CB 1.009 30.570 29.700 -0.231 0.000 1.048 331 E HN 0.732 nan 8.360 nan 0.000 0.488 332 G N 1.871 110.343 108.800 -0.545 0.000 3.008 332 G HA2 0.142 4.102 3.960 -0.000 0.000 0.181 332 G HA3 0.142 4.102 3.960 -0.000 0.000 0.181 332 G C 0.246 174.646 174.900 -0.834 0.000 1.309 332 G CA -0.464 44.272 45.100 -0.608 0.000 1.009 332 G HN 0.102 nan 8.290 nan 0.000 0.584 333 N N -0.534 117.639 118.700 -0.878 0.000 2.451 333 N HA 0.286 5.026 4.740 -0.000 0.000 0.264 333 N C -0.642 174.726 175.510 -0.236 0.000 1.167 333 N CA -0.605 52.023 53.050 -0.703 0.000 0.898 333 N CB -0.338 37.669 38.487 -0.800 0.000 1.176 333 N HN 0.423 nan 8.380 nan 0.000 0.507 334 F N -3.270 116.487 119.950 -0.323 0.000 2.713 334 F HA 0.750 5.277 4.527 0.000 0.000 0.311 334 F C -1.577 174.142 175.800 -0.135 0.000 1.141 334 F CA -1.432 56.449 58.000 -0.198 0.000 0.939 334 F CB 0.894 39.773 39.000 -0.202 0.000 1.325 334 F HN -0.231 nan 8.300 nan 0.000 0.453 335 V N 1.913 121.915 119.914 0.147 0.000 2.588 335 V HA 0.445 4.564 4.120 -0.000 0.000 0.304 335 V C -1.466 174.848 176.094 0.367 0.000 1.042 335 V CA -0.599 61.791 62.300 0.152 0.000 0.877 335 V CB 1.895 33.755 31.823 0.061 0.000 0.996 335 V HN 0.721 nan 8.190 nan 0.000 0.425 336 F N 5.721 125.788 119.950 0.195 0.000 2.404 336 F HA 0.729 5.256 4.527 -0.001 0.000 0.354 336 F C 0.055 176.140 175.800 0.475 0.000 1.122 336 F CA -0.339 57.795 58.000 0.223 0.000 1.080 336 F CB 0.614 39.659 39.000 0.074 0.000 1.131 336 F HN 0.791 nan 8.300 nan 0.000 0.471 337 H N 2.337 121.487 119.070 0.134 0.000 2.946 337 H HA 0.459 5.015 4.556 -0.000 0.000 0.365 337 H C -1.272 173.745 175.328 -0.518 0.000 1.197 337 H CA -1.108 54.948 56.048 0.014 0.000 1.131 337 H CB 1.027 30.803 29.762 0.025 0.000 1.849 337 H HN 0.601 nan 8.280 nan 0.000 0.555 338 Q N 1.160 120.451 119.800 -0.849 0.000 2.260 338 Q HA 0.462 4.802 4.340 -0.000 0.000 0.242 338 Q C -1.154 174.523 176.000 -0.538 0.000 0.932 338 Q CA -0.786 54.224 55.803 -1.322 0.000 0.891 338 Q CB 0.885 28.803 28.738 -1.367 0.000 1.222 338 Q HN 0.665 nan 8.270 nan 0.000 0.453 339 L N 2.243 123.164 121.223 -0.504 0.000 2.341 339 L HA 0.390 4.730 4.340 -0.000 0.000 0.267 339 L C 0.450 177.193 176.870 -0.210 0.000 1.009 339 L CA -0.683 53.979 54.840 -0.297 0.000 0.819 339 L CB 1.987 43.881 42.059 -0.276 0.000 1.323 339 L HN 0.653 nan 8.230 nan 0.000 0.425 340 V N -0.688 119.142 119.914 -0.140 0.000 3.578 340 V HA 0.209 4.329 4.120 -0.000 0.000 0.290 340 V C 0.319 176.393 176.094 -0.033 0.000 1.376 340 V CA -0.104 62.149 62.300 -0.078 0.000 1.083 340 V CB 0.504 32.291 31.823 -0.060 0.000 0.911 340 V HN 0.446 nan 8.190 nan 0.000 0.433 341 V N -3.150 116.746 119.914 -0.029 0.000 3.096 341 V HA 0.776 4.895 4.120 -0.000 0.000 0.319 341 V C -2.782 173.322 176.094 0.017 0.000 1.103 341 V CA -2.700 59.614 62.300 0.024 0.000 1.016 341 V CB 0.971 32.846 31.823 0.087 0.000 1.090 341 V HN 0.145 nan 8.190 nan 0.000 0.449 342 P HA 0.179 nan 4.420 nan 0.000 0.267 342 P C 0.578 177.903 177.300 0.041 0.000 1.205 342 P CA -0.192 62.923 63.100 0.024 0.000 0.765 342 P CB 0.794 32.502 31.700 0.013 0.000 0.828 343 L N 4.597 125.843 121.223 0.038 0.000 2.013 343 L HA -0.234 4.106 4.340 -0.000 0.000 0.212 343 L C 2.079 178.981 176.870 0.053 0.000 1.073 343 L CA 2.162 57.044 54.840 0.069 0.000 0.753 343 L CB -0.947 41.142 42.059 0.050 0.000 0.890 343 L HN 0.209 nan 8.230 nan 0.000 0.432 344 K N -0.205 120.194 120.400 -0.003 0.000 2.097 344 K HA -0.176 4.144 4.320 -0.000 0.000 0.206 344 K C 1.715 178.242 176.600 -0.122 0.000 1.049 344 K CA 1.883 58.138 56.287 -0.054 0.000 0.933 344 K CB -0.455 32.011 32.500 -0.058 0.000 0.717 344 K HN 0.467 nan 8.250 nan 0.000 0.442 345 D N -0.876 119.446 120.400 -0.130 0.000 2.117 345 D HA -0.165 4.475 4.640 -0.000 0.000 0.198 345 D C 1.708 177.818 176.300 -0.316 0.000 0.982 345 D CA 1.043 54.849 54.000 -0.323 0.000 0.828 345 D CB -0.393 40.294 40.800 -0.189 0.000 0.967 345 D HN 0.260 nan 8.370 nan 0.000 0.464 346 Y N 1.672 121.898 120.300 -0.123 0.000 2.200 346 Y HA -0.169 4.381 4.550 -0.000 0.000 0.290 346 Y C 2.303 178.217 175.900 0.023 0.000 1.137 346 Y CA 1.542 59.668 58.100 0.044 0.000 1.163 346 Y CB -0.293 38.224 38.460 0.096 0.000 0.988 346 Y HN -0.039 nan 8.280 nan 0.000 0.518 347 Q N -0.907 118.837 119.800 -0.093 0.000 2.096 347 Q HA -0.200 4.140 4.340 -0.000 0.000 0.204 347 Q C 2.114 178.000 176.000 -0.189 0.000 0.982 347 Q CA 2.502 58.208 55.803 -0.162 0.000 0.850 347 Q CB -0.324 28.359 28.738 -0.091 0.000 0.901 347 Q HN 0.424 nan 8.270 nan 0.000 0.422 348 T N -0.251 114.159 114.554 -0.240 0.000 2.737 348 T HA -0.097 4.253 4.350 -0.000 0.000 0.265 348 T C 0.513 175.064 174.700 -0.248 0.000 1.038 348 T CA 0.847 62.785 62.100 -0.271 0.000 1.144 348 T CB -0.334 68.307 68.868 -0.379 0.000 0.866 348 T HN 0.379 nan 8.240 nan 0.000 0.434 352 D N 1.363 121.788 120.400 0.043 0.000 2.219 352 D HA 0.083 4.722 4.640 -0.000 0.000 0.205 352 D C 1.763 178.144 176.300 0.136 0.000 0.970 352 D CA 1.462 55.507 54.000 0.076 0.000 0.851 352 D CB -0.194 40.650 40.800 0.073 0.000 0.943 352 D HN 0.566 nan 8.370 nan 0.000 0.488 353 A N -0.173 122.761 122.820 0.191 0.000 2.238 353 A HA 0.398 4.718 4.320 -0.000 0.000 0.208 353 A C 1.594 179.293 177.584 0.192 0.000 1.177 353 A CA 0.915 53.098 52.037 0.243 0.000 0.804 353 A CB -0.214 18.990 19.000 0.341 0.000 0.823 353 A HN 0.228 nan 8.150 nan 0.000 0.482 354 G N -1.569 107.303 108.800 0.120 0.000 2.165 354 G HA2 -0.095 3.864 3.960 -0.000 0.000 0.226 354 G HA3 -0.095 3.864 3.960 -0.000 0.000 0.226 354 G C -0.200 174.743 174.900 0.071 0.000 1.035 354 G CA 0.049 45.198 45.100 0.082 0.000 0.744 354 G HN 1.005 nan 8.290 nan 0.000 0.501 355 V N 0.882 120.827 119.914 0.052 0.000 2.524 355 V HA 0.523 4.643 4.120 -0.000 0.000 0.297 355 V C 0.286 176.361 176.094 -0.033 0.000 1.035 355 V CA -0.777 61.536 62.300 0.022 0.000 0.867 355 V CB 1.825 33.662 31.823 0.023 0.000 1.004 355 V HN 0.312 nan 8.190 nan 0.000 0.426 356 L N 6.547 127.742 121.223 -0.045 0.000 2.262 356 L HA 0.609 4.949 4.340 -0.000 0.000 0.288 356 L C 0.136 176.937 176.870 -0.116 0.000 1.035 356 L CA -0.243 54.541 54.840 -0.092 0.000 0.820 356 L CB 1.054 43.049 42.059 -0.107 0.000 1.204 356 L HN 0.680 nan 8.230 nan 0.000 0.424 357 I N -0.308 120.193 120.570 -0.114 0.000 3.501 357 I HA 0.784 4.954 4.170 -0.000 0.000 0.297 357 I C 0.757 176.819 176.117 -0.091 0.000 1.199 357 I CA -0.806 60.448 61.300 -0.078 0.000 0.987 357 I CB 1.123 39.101 38.000 -0.037 0.000 1.365 357 I HN 0.443 nan 8.210 nan 0.000 0.574 358 G N 0.941 109.743 108.800 0.004 0.000 2.569 358 G HA2 0.358 4.318 3.960 -0.000 0.000 0.249 358 G HA3 0.358 4.318 3.960 -0.000 0.000 0.249 358 G C 0.022 174.940 174.900 0.030 0.000 1.216 358 G CA -0.827 44.313 45.100 0.066 0.000 0.845 358 G HN 0.938 nan 8.290 nan 0.000 0.568 359 R N 0.194 120.649 120.500 -0.074 0.000 2.840 359 R HA 0.529 4.869 4.340 -0.000 0.000 0.282 359 R C 0.385 176.434 176.300 -0.419 0.000 1.133 359 R CA -0.062 55.897 56.100 -0.236 0.000 1.208 359 R CB 0.132 30.259 30.300 -0.288 0.000 1.160 359 R HN 0.488 nan 8.270 nan 0.000 0.576 360 A N 0.540 123.142 122.820 -0.363 0.000 2.407 360 A HA 0.374 4.694 4.320 -0.000 0.000 0.248 360 A C -0.834 176.420 177.584 -0.552 0.000 1.082 360 A CA -0.410 51.464 52.037 -0.271 0.000 0.785 360 A CB -0.144 18.789 19.000 -0.113 0.000 1.020 360 A HN 0.604 nan 8.150 nan 0.000 0.489 361 F N 2.796 122.807 119.950 0.102 0.000 2.531 361 F HA 0.277 4.804 4.527 0.000 0.000 0.333 361 F C -2.047 173.799 175.800 0.076 0.000 1.292 361 F CA -2.151 55.896 58.000 0.079 0.000 1.184 361 F CB 1.018 40.071 39.000 0.087 0.000 1.426 361 F HN 0.339 nan 8.300 nan 0.000 0.559 362 P HA 0.033 nan 4.420 nan 0.000 0.267 362 P C -2.060 175.326 177.300 0.143 0.000 1.200 362 P CA -0.883 62.298 63.100 0.136 0.000 0.772 362 P CB 0.779 32.528 31.700 0.081 0.000 0.855 363 P HA 0.115 nan 4.420 nan 0.000 0.257 363 P C 0.279 177.754 177.300 0.291 0.000 1.281 363 P CA 0.163 63.388 63.100 0.209 0.000 0.826 363 P CB 0.086 31.920 31.700 0.223 0.000 1.237 364 A N 0.922 123.877 122.820 0.224 0.000 3.091 364 A HA 0.137 4.457 4.320 -0.000 0.000 0.264 364 A C 0.986 178.758 177.584 0.314 0.000 1.673 364 A CA -0.228 51.935 52.037 0.210 0.000 1.362 364 A CB -0.661 18.215 19.000 -0.207 0.000 1.137 364 A HN -0.080 nan 8.150 nan 0.000 0.617 365 D N 0.939 121.517 120.400 0.297 0.000 2.264 365 D HA -0.160 4.480 4.640 -0.000 0.000 0.208 365 D C 1.193 177.608 176.300 0.192 0.000 0.966 365 D CA 1.769 55.894 54.000 0.208 0.000 0.864 365 D CB -0.045 40.851 40.800 0.161 0.000 0.933 365 D HN 0.937 nan 8.370 nan 0.000 0.499 366 N N -1.324 117.539 118.700 0.272 0.000 2.273 366 N HA 0.099 4.839 4.740 -0.000 0.000 0.231 366 N C -0.535 174.921 175.510 -0.089 0.000 1.134 366 N CA -0.483 52.632 53.050 0.107 0.000 0.856 366 N CB 0.165 38.700 38.487 0.080 0.000 1.068 366 N HN -0.022 nan 8.380 nan 0.000 0.510 367 W N 1.205 122.395 121.300 -0.184 0.000 2.781 367 W HA 0.576 5.236 4.660 -0.001 0.000 0.345 367 W C -0.302 175.960 176.519 -0.429 0.000 1.085 367 W CA -0.951 56.093 57.345 -0.501 0.000 1.198 367 W CB 1.089 29.944 29.460 -1.009 0.000 1.423 367 W HN 0.035 nan 8.180 nan 0.000 0.532 368 C N 0.719 119.792 119.300 -0.377 0.000 2.634 368 C HA 0.810 5.270 4.460 -0.000 0.000 0.313 368 C C -0.342 174.623 174.990 -0.042 0.000 1.198 368 C CA -1.372 57.569 59.018 -0.128 0.000 1.605 368 C CB 1.734 29.420 27.740 -0.090 0.000 2.196 368 C HN 0.790 nan 8.230 nan 0.000 0.486 369 R N 2.174 122.859 120.500 0.309 0.000 2.255 369 R HA 0.624 4.964 4.340 -0.000 0.000 0.326 369 R C -1.066 175.356 176.300 0.203 0.000 0.986 369 R CA -0.477 55.822 56.100 0.332 0.000 0.847 369 R CB 0.528 30.950 30.300 0.204 0.000 1.111 369 R HN 0.775 nan 8.270 nan 0.000 0.452 370 I N 3.367 124.059 120.570 0.202 0.000 2.355 370 I HA 0.203 4.373 4.170 -0.000 0.000 0.288 370 I C 0.251 176.458 176.117 0.150 0.000 0.999 370 I CA -0.501 60.895 61.300 0.160 0.000 1.163 370 I CB 1.331 39.448 38.000 0.196 0.000 1.316 370 I HN 0.538 nan 8.210 nan 0.000 0.454 371 S N 6.399 122.159 115.700 0.101 0.000 2.593 371 S HA 0.478 4.947 4.470 -0.000 0.000 0.269 371 S C 0.220 174.853 174.600 0.055 0.000 1.334 371 S CA -0.533 57.729 58.200 0.102 0.000 1.015 371 S CB 0.954 64.196 63.200 0.070 0.000 0.912 371 S HN 0.369 nan 8.310 nan 0.000 0.541 372 L N 2.641 123.873 121.223 0.016 0.000 2.261 372 L HA 0.412 4.752 4.340 -0.000 0.000 0.289 372 L C 1.118 177.978 176.870 -0.018 0.000 1.059 372 L CA -0.515 54.306 54.840 -0.032 0.000 0.816 372 L CB 0.361 42.356 42.059 -0.106 0.000 1.191 372 L HN 0.790 nan 8.230 nan 0.000 0.431 373 G N 1.662 110.461 108.800 -0.002 0.000 2.508 373 G HA2 0.333 4.293 3.960 -0.000 0.000 0.278 373 G HA3 0.333 4.293 3.960 -0.000 0.000 0.278 373 G C 0.198 175.093 174.900 -0.008 0.000 1.389 373 G CA -0.224 44.886 45.100 0.015 0.000 1.050 373 G HN 0.543 nan 8.290 nan 0.000 0.522 374 T N -1.648 112.911 114.554 0.009 0.000 2.795 374 T HA 0.197 4.547 4.350 -0.000 0.000 0.314 374 T C -1.494 173.175 174.700 -0.052 0.000 1.069 374 T CA -0.645 61.450 62.100 -0.009 0.000 1.071 374 T CB 1.240 70.126 68.868 0.031 0.000 0.988 374 T HN 0.138 nan 8.240 nan 0.000 0.543 375 P HA -0.095 nan 4.420 nan 0.000 0.216 375 P C 1.703 178.924 177.300 -0.132 0.000 1.150 375 P CA 1.214 64.267 63.100 -0.078 0.000 0.837 375 P CB 0.036 31.705 31.700 -0.052 0.000 0.786 376 Q N -0.650 119.039 119.800 -0.185 0.000 2.123 376 Q HA -0.074 4.265 4.340 -0.000 0.000 0.199 376 Q C 0.933 176.525 176.000 -0.681 0.000 0.966 376 Q CA 0.775 56.330 55.803 -0.413 0.000 0.845 376 Q CB -0.176 28.307 28.738 -0.424 0.000 0.907 376 Q HN 0.442 nan 8.270 nan 0.000 0.439 380 W N 1.008 122.202 121.300 -0.178 0.000 2.409 380 W HA -0.004 4.656 4.660 -0.000 0.000 0.299 380 W C 1.118 177.614 176.519 -0.038 0.000 1.203 380 W CA 1.914 59.218 57.345 -0.068 0.000 1.298 380 W CB -0.030 29.444 29.460 0.023 0.000 1.127 380 W HN 0.086 nan 8.180 nan 0.000 0.528 381 V N 1.808 121.816 119.914 0.157 0.000 2.295 381 V HA -0.287 3.833 4.120 -0.000 0.000 0.246 381 V C 2.767 178.808 176.094 -0.088 0.000 1.049 381 V CA 2.330 64.652 62.300 0.036 0.000 1.024 381 V CB -1.550 30.306 31.823 0.055 0.000 0.648 381 V HN 0.215 nan 8.190 nan 0.000 0.447 382 A N -0.004 122.768 122.820 -0.079 0.000 1.883 382 A HA -0.288 4.032 4.320 -0.000 0.000 0.217 382 A C 1.984 179.487 177.584 -0.135 0.000 1.186 382 A CA 2.217 54.192 52.037 -0.103 0.000 0.624 382 A CB -0.719 18.225 19.000 -0.093 0.000 0.822 382 A HN 0.547 nan 8.150 nan 0.000 0.444 383 D N -0.399 119.899 120.400 -0.170 0.000 2.218 383 D HA -0.023 4.617 4.640 -0.000 0.000 0.204 383 D C 1.038 177.185 176.300 -0.255 0.000 0.976 383 D CA 1.070 54.941 54.000 -0.214 0.000 0.853 383 D CB -0.557 40.083 40.800 -0.268 0.000 0.939 383 D HN 0.379 nan 8.370 nan 0.000 0.481 387 E N 0.965 121.177 120.200 0.020 0.000 2.110 387 E HA -0.069 4.281 4.350 -0.000 0.000 0.193 387 E C 1.480 178.195 176.600 0.191 0.000 0.988 387 E CA 1.249 57.686 56.400 0.063 0.000 0.804 387 E CB -0.041 29.686 29.700 0.044 0.000 0.745 387 E HN 0.119 nan 8.360 nan 0.000 0.458 388 F N 1.285 121.250 119.950 0.025 0.000 2.134 388 F HA -0.162 4.365 4.527 -0.000 0.000 0.299 388 F C 2.540 178.365 175.800 0.041 0.000 1.097 388 F CA 1.023 59.087 58.000 0.107 0.000 1.264 388 F CB -0.724 38.443 39.000 0.280 0.000 1.001 388 F HN 0.013 nan 8.300 nan 0.000 0.479 389 R N 1.278 121.906 120.500 0.212 0.000 2.091 389 R HA -0.158 4.182 4.340 -0.000 0.000 0.238 389 R C 1.918 178.228 176.300 0.016 0.000 1.136 389 R CA 1.676 57.831 56.100 0.092 0.000 0.959 389 R CB -0.675 29.654 30.300 0.049 0.000 0.856 389 R HN 0.197 nan 8.270 nan 0.000 0.437 390 K N 0.360 120.755 120.400 -0.008 0.000 2.160 390 K HA -0.179 4.141 4.320 -0.000 0.000 0.206 390 K C 1.288 177.817 176.600 -0.118 0.000 1.047 390 K CA 2.013 58.265 56.287 -0.059 0.000 0.930 390 K CB -0.122 32.340 32.500 -0.064 0.000 0.720 390 K HN 0.401 nan 8.250 nan 0.000 0.450 391 K N -0.503 119.782 120.400 -0.192 0.000 2.440 391 K HA 0.264 4.584 4.320 -0.000 0.000 0.206 391 K C -0.019 176.390 176.600 -0.318 0.000 1.025 391 K CA -0.033 56.045 56.287 -0.348 0.000 1.135 391 K CB 0.800 32.910 32.500 -0.650 0.000 0.856 391 K HN -0.200 nan 8.250 nan 0.000 0.502 392 S N 0.007 115.635 115.700 -0.119 0.000 3.476 392 S HA -0.114 4.356 4.470 -0.000 0.000 0.309 392 S C 0.067 174.761 174.600 0.156 0.000 1.222 392 S CA 0.949 59.151 58.200 0.002 0.000 0.922 392 S CB -1.276 61.921 63.200 -0.005 0.000 1.023 392 S HN 0.609 nan 8.310 nan 0.000 0.591 393 W N 0.676 121.931 121.300 -0.074 0.000 3.139 393 W HA 0.587 5.247 4.660 -0.000 0.000 0.260 393 W C 0.994 177.636 176.519 0.205 0.000 1.312 393 W CA -0.388 56.908 57.345 -0.082 0.000 1.606 393 W CB -0.117 28.983 29.460 -0.600 0.000 1.118 393 W HN 0.434 nan 8.180 nan 0.000 0.675 394 I N 0.000 120.790 120.570 0.367 0.000 2.984 394 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 394 I CA 0.000 61.416 61.300 0.193 0.000 1.566 394 I CB 0.000 38.124 38.000 0.207 0.000 1.214 394 I HN 0.000 nan 8.210 nan 0.000 0.494