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 3elp_1_D DATA FIRST_RESID 9 DATA SEQUENCE QGFLPHFQHF ATQAIHVGQX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXGNPTR NCLEKAVAAL DGAKYCLAFA SGLAATVTIT HLLKAGDQII DATA SEQUENCE CMDDVYGGTN RYFRQVASEF GLKISFVDCS KIKLLEAAIT PETKLVWIET DATA SEQUENCE PTNPTQKVID IEGCAHIVHK HGDIILVVDN TFMSPYFQRP LALGADISMY DATA SEQUENCE SATKYMNGHS DVVMGLVSVN CESLHNRLRF LQNSLGAVPS PIDCYLCNRG DATA SEQUENCE LKTLHVRMEK HFKNGMAVAQ FLESNPWVEK VIYPGLPSHP QHELVKRQCT DATA SEQUENCE GCTGMVTFYI KGTLQHAEIF LKNLKLFTLA ESLGGFESLA ELPAIMXXXX DATA SEQUENCE XXXXXXXXLG ISDTLIRLSV GLEDEEDLLE DLDQALKAAH P 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 9 Q HA 0.000 nan 4.340 nan 0.000 0.214 9 Q C 0.000 176.047 176.000 0.078 0.000 1.003 9 Q CA 0.000 55.859 55.803 0.094 0.000 1.022 9 Q CB 0.000 28.795 28.738 0.094 0.000 1.108 10 G N 0.134 108.916 108.800 -0.031 0.000 3.088 10 G HA2 -0.185 3.739 3.960 -0.059 0.000 0.219 10 G HA3 -0.185 3.739 3.960 -0.059 0.000 0.219 10 G C 0.059 174.798 174.900 -0.270 0.000 1.098 10 G CA 0.962 45.962 45.100 -0.167 0.000 0.694 10 G HN 0.224 nan 8.290 nan 0.000 0.631 11 F N -0.668 119.204 119.950 -0.130 0.000 2.399 11 F HA 0.440 4.932 4.527 -0.058 0.000 0.313 11 F C 1.187 176.847 175.800 -0.234 0.000 1.202 11 F CA -1.213 56.663 58.000 -0.207 0.000 1.192 11 F CB 0.454 39.298 39.000 -0.259 0.000 1.256 11 F HN -0.212 nan 8.300 nan 0.000 0.558 12 L N 3.358 124.543 121.223 -0.063 0.000 2.514 12 L HA 0.090 4.394 4.340 -0.059 0.000 0.280 12 L C -1.930 174.771 176.870 -0.281 0.000 1.223 12 L CA -1.703 53.039 54.840 -0.163 0.000 0.864 12 L CB -0.303 41.647 42.059 -0.181 0.000 1.118 12 L HN 0.285 nan 8.230 nan 0.000 0.494 13 P HA -0.011 nan 4.420 nan 0.000 0.268 13 P C -0.617 176.428 177.300 -0.425 0.000 1.204 13 P CA -0.082 62.865 63.100 -0.254 0.000 0.768 13 P CB 0.267 31.892 31.700 -0.125 0.000 0.842 14 H N 1.667 120.525 119.070 -0.353 0.000 3.092 14 H HA -0.028 4.493 4.556 -0.058 0.000 0.332 14 H C 0.306 175.360 175.328 -0.457 0.000 1.029 14 H CA 0.402 56.115 56.048 -0.559 0.000 1.376 14 H CB -0.348 29.196 29.762 -0.363 0.000 1.329 14 H HN 0.295 nan 8.280 nan 0.000 0.598 15 F N 1.665 121.605 119.950 -0.016 0.000 2.602 15 F HA -0.038 4.453 4.527 -0.059 0.000 0.385 15 F C 1.143 177.011 175.800 0.114 0.000 1.063 15 F CA 0.034 58.062 58.000 0.045 0.000 1.233 15 F CB -0.067 38.970 39.000 0.061 0.000 1.067 15 F HN 0.469 nan 8.300 nan 0.000 0.564 16 Q N 2.215 122.176 119.800 0.267 0.000 2.395 16 Q HA -0.004 4.301 4.340 -0.059 0.000 0.271 16 Q C 0.303 176.486 176.000 0.306 0.000 1.026 16 Q CA 0.396 56.291 55.803 0.154 0.000 0.900 16 Q CB 0.133 28.959 28.738 0.146 0.000 1.266 16 Q HN 0.795 nan 8.270 nan 0.000 0.430 17 H N -0.848 118.303 119.070 0.134 0.000 3.612 17 H HA -0.294 4.226 4.556 -0.060 0.000 0.212 17 H C 0.545 175.948 175.328 0.125 0.000 1.041 17 H CA 1.128 57.239 56.048 0.104 0.000 1.205 17 H CB -1.872 27.930 29.762 0.067 0.000 1.159 17 H HN 0.728 nan 8.280 nan 0.000 0.323 18 F N 1.283 121.325 119.950 0.153 0.000 2.032 18 F HA -0.329 4.164 4.527 -0.056 0.000 0.297 18 F C 2.583 178.406 175.800 0.038 0.000 1.125 18 F CA 2.736 60.812 58.000 0.127 0.000 1.202 18 F CB -0.714 38.415 39.000 0.215 0.000 0.958 18 F HN 0.310 nan 8.300 nan 0.000 0.491 19 A N -0.906 122.012 122.820 0.164 0.000 1.908 19 A HA -0.207 4.078 4.320 -0.059 0.000 0.218 19 A C 2.157 179.669 177.584 -0.121 0.000 1.181 19 A CA 2.402 54.319 52.037 -0.202 0.000 0.627 19 A CB -1.462 17.142 19.000 -0.659 0.000 0.818 19 A HN 0.506 nan 8.150 nan 0.000 0.445 20 T N 0.232 114.781 114.554 -0.007 0.000 2.708 20 T HA -0.191 4.124 4.350 -0.059 0.000 0.266 20 T C 2.085 176.835 174.700 0.083 0.000 1.037 20 T CA 1.825 63.985 62.100 0.100 0.000 1.146 20 T CB -0.312 68.660 68.868 0.174 0.000 0.865 20 T HN 0.671 nan 8.240 nan 0.000 0.435 21 Q N 0.851 120.665 119.800 0.023 0.000 2.050 21 Q HA 0.025 4.329 4.340 -0.059 0.000 0.202 21 Q C 2.750 178.678 176.000 -0.121 0.000 0.980 21 Q CA 1.335 57.116 55.803 -0.037 0.000 0.840 21 Q CB -0.380 28.307 28.738 -0.085 0.000 0.898 21 Q HN 0.536 nan 8.270 nan 0.000 0.424 22 A N 0.754 123.441 122.820 -0.221 0.000 2.024 22 A HA -0.171 4.113 4.320 -0.059 0.000 0.220 22 A C 1.958 179.453 177.584 -0.148 0.000 1.164 22 A CA 1.268 53.167 52.037 -0.230 0.000 0.643 22 A CB -0.471 18.372 19.000 -0.262 0.000 0.806 22 A HN 0.330 nan 8.150 nan 0.000 0.451 23 I N -2.645 117.821 120.570 -0.173 0.000 2.810 23 I HA -0.010 4.125 4.170 -0.059 0.000 0.262 23 I C 2.252 178.161 176.117 -0.345 0.000 1.131 23 I CA 0.562 61.697 61.300 -0.276 0.000 1.453 23 I CB -0.319 37.444 38.000 -0.396 0.000 1.161 23 I HN 0.318 nan 8.210 nan 0.000 0.444 24 H N 0.466 119.523 119.070 -0.022 0.000 2.451 24 H HA 0.216 4.735 4.556 -0.061 0.000 0.294 24 H C 0.809 176.124 175.328 -0.022 0.000 1.028 24 H CA 0.357 56.396 56.048 -0.015 0.000 1.349 24 H CB 0.020 29.778 29.762 -0.008 0.000 1.444 24 H HN -0.019 nan 8.280 nan 0.000 0.538 25 V N 1.832 121.784 119.914 0.064 0.000 2.539 25 V HA 0.044 4.129 4.120 -0.059 0.000 0.300 25 V C 1.444 177.542 176.094 0.007 0.000 1.019 25 V CA 1.388 63.699 62.300 0.019 0.000 1.160 25 V CB 0.082 31.890 31.823 -0.024 0.000 0.901 25 V HN 0.848 nan 8.190 nan 0.000 0.481 26 G N 3.384 112.195 108.800 0.017 0.000 2.155 26 G HA2 -0.198 3.727 3.960 -0.059 0.000 0.257 26 G HA3 -0.198 3.727 3.960 -0.059 0.000 0.257 26 G C 0.159 175.076 174.900 0.028 0.000 0.983 26 G CA 0.252 45.363 45.100 0.017 0.000 0.676 26 G HN 0.627 nan 8.290 nan 0.000 0.528 65 N N -0.051 118.636 118.700 -0.022 0.000 6.421 65 N HA -0.122 4.582 4.740 -0.059 0.000 0.407 65 N C -2.202 173.306 175.510 -0.003 0.000 1.062 65 N CA 0.504 53.547 53.050 -0.012 0.000 1.900 65 N CB -0.699 37.782 38.487 -0.012 0.000 0.733 65 N HN 0.281 nan 8.380 nan 0.000 0.487 66 P HA -0.358 nan 4.420 nan 0.000 0.223 66 P C 0.945 178.257 177.300 0.021 0.000 1.073 66 P CA 3.441 66.547 63.100 0.011 0.000 1.008 66 P CB -0.285 31.422 31.700 0.011 0.000 0.760 67 T N -1.275 113.296 114.554 0.028 0.000 2.635 67 T HA -0.248 4.066 4.350 -0.059 0.000 0.267 67 T C 1.816 176.535 174.700 0.032 0.000 1.040 67 T CA 1.912 64.043 62.100 0.051 0.000 1.156 67 T CB -0.680 68.225 68.868 0.062 0.000 0.863 67 T HN 0.198 nan 8.240 nan 0.000 0.430 68 R N 1.072 121.578 120.500 0.010 0.000 2.073 68 R HA -0.100 4.204 4.340 -0.059 0.000 0.234 68 R C 2.328 178.624 176.300 -0.008 0.000 1.134 68 R CA 1.585 57.679 56.100 -0.009 0.000 0.952 68 R CB -0.252 30.028 30.300 -0.034 0.000 0.850 68 R HN 0.332 nan 8.270 nan 0.000 0.433 69 N N 0.168 118.866 118.700 -0.002 0.000 2.069 69 N HA -0.190 4.514 4.740 -0.059 0.000 0.191 69 N C 1.804 177.319 175.510 0.009 0.000 1.031 69 N CA 1.691 54.743 53.050 0.005 0.000 0.852 69 N CB -0.758 37.734 38.487 0.008 0.000 1.018 69 N HN 0.258 nan 8.380 nan 0.000 0.423 70 C N 0.143 119.451 119.300 0.013 0.000 2.432 70 C HA 0.001 4.425 4.460 -0.059 0.000 0.277 70 C C 2.677 177.668 174.990 0.002 0.000 1.249 70 C CA 0.044 59.070 59.018 0.013 0.000 1.725 70 C CB -1.233 26.522 27.740 0.025 0.000 2.028 70 C HN 0.444 nan 8.230 nan 0.000 0.477 71 L N 1.506 122.730 121.223 0.003 0.000 2.012 71 L HA -0.169 4.135 4.340 -0.059 0.000 0.210 71 L C 2.429 179.297 176.870 -0.003 0.000 1.073 71 L CA 2.004 56.840 54.840 -0.006 0.000 0.748 71 L CB -0.858 41.198 42.059 -0.004 0.000 0.891 71 L HN 0.403 nan 8.230 nan 0.000 0.431 72 E N -0.581 119.620 120.200 0.002 0.000 2.051 72 E HA -0.237 4.078 4.350 -0.059 0.000 0.192 72 E C 2.161 178.767 176.600 0.010 0.000 0.991 72 E CA 1.340 57.747 56.400 0.012 0.000 0.799 72 E CB -0.180 29.529 29.700 0.015 0.000 0.748 72 E HN 0.488 nan 8.360 nan 0.000 0.449 73 K N 0.679 121.083 120.400 0.007 0.000 2.020 73 K HA -0.214 4.071 4.320 -0.059 0.000 0.212 73 K C 2.288 178.874 176.600 -0.023 0.000 1.050 73 K CA 1.424 57.710 56.287 -0.001 0.000 0.929 73 K CB -0.288 32.212 32.500 0.001 0.000 0.714 73 K HN 0.074 nan 8.250 nan 0.000 0.443 74 A N 0.927 123.728 122.820 -0.031 0.000 1.902 74 A HA -0.132 4.152 4.320 -0.059 0.000 0.217 74 A C 2.383 179.918 177.584 -0.081 0.000 1.181 74 A CA 1.628 53.627 52.037 -0.063 0.000 0.623 74 A CB -0.648 18.313 19.000 -0.065 0.000 0.818 74 A HN 0.110 nan 8.150 nan 0.000 0.443 75 V N -0.146 119.742 119.914 -0.044 0.000 2.427 75 V HA -0.212 3.872 4.120 -0.059 0.000 0.248 75 V C 3.027 179.100 176.094 -0.034 0.000 1.051 75 V CA 1.700 63.983 62.300 -0.029 0.000 1.048 75 V CB -1.324 30.518 31.823 0.031 0.000 0.666 75 V HN 0.622 nan 8.190 nan 0.000 0.456 76 A N 0.441 123.246 122.820 -0.024 0.000 1.873 76 A HA -0.228 4.057 4.320 -0.059 0.000 0.218 76 A C 2.477 180.020 177.584 -0.069 0.000 1.193 76 A CA 2.523 54.540 52.037 -0.034 0.000 0.629 76 A CB -0.987 17.998 19.000 -0.026 0.000 0.826 76 A HN 0.586 nan 8.150 nan 0.000 0.447 77 A N -0.274 122.498 122.820 -0.081 0.000 1.883 77 A HA -0.112 4.173 4.320 -0.059 0.000 0.217 77 A C 2.173 179.691 177.584 -0.110 0.000 1.186 77 A CA 1.671 53.650 52.037 -0.096 0.000 0.624 77 A CB -0.748 18.192 19.000 -0.100 0.000 0.822 77 A HN 0.511 nan 8.150 nan 0.000 0.444 78 L N -0.626 120.496 121.223 -0.168 0.000 2.131 78 L HA -0.161 4.144 4.340 -0.059 0.000 0.210 78 L C 1.355 178.208 176.870 -0.028 0.000 1.092 78 L CA 1.233 55.955 54.840 -0.198 0.000 0.759 78 L CB -0.556 41.263 42.059 -0.400 0.000 0.903 78 L HN 0.300 nan 8.230 nan 0.000 0.435 79 D N -0.068 120.287 120.400 -0.074 0.000 2.340 79 D HA 0.055 4.660 4.640 -0.059 0.000 0.220 79 D C 1.652 177.868 176.300 -0.140 0.000 1.039 79 D CA 0.938 54.875 54.000 -0.105 0.000 0.866 79 D CB 0.428 41.191 40.800 -0.062 0.000 0.913 79 D HN 0.363 nan 8.370 nan 0.000 0.523 80 G N 0.736 109.465 108.800 -0.118 0.000 2.166 80 G HA2 -0.265 3.660 3.960 -0.059 0.000 0.260 80 G HA3 -0.265 3.660 3.960 -0.059 0.000 0.260 80 G C 0.572 175.408 174.900 -0.106 0.000 0.986 80 G CA 0.516 45.551 45.100 -0.108 0.000 0.683 80 G HN 0.607 nan 8.290 nan 0.000 0.527 81 A N -0.714 122.044 122.820 -0.104 0.000 2.286 81 A HA 0.789 5.073 4.320 -0.059 0.000 0.286 81 A C 1.194 178.674 177.584 -0.173 0.000 1.097 81 A CA 0.769 52.736 52.037 -0.116 0.000 0.821 81 A CB 0.755 19.714 19.000 -0.069 0.000 1.076 81 A HN 0.381 nan 8.150 nan 0.000 0.490 82 K N -0.569 119.653 120.400 -0.297 0.000 2.262 82 K HA 0.103 4.387 4.320 -0.059 0.000 0.200 82 K C -0.759 175.506 176.600 -0.558 0.000 1.049 82 K CA 0.904 56.880 56.287 -0.519 0.000 0.979 82 K CB -0.004 32.005 32.500 -0.818 0.000 0.773 82 K HN 0.730 nan 8.250 nan 0.000 0.474 83 Y N -1.692 118.516 120.300 -0.153 0.000 2.605 83 Y HA 0.458 4.972 4.550 -0.060 0.000 0.343 83 Y C -0.732 175.116 175.900 -0.088 0.000 1.036 83 Y CA -1.595 56.366 58.100 -0.231 0.000 1.065 83 Y CB 2.021 40.144 38.460 -0.562 0.000 1.288 83 Y HN -0.155 nan 8.280 nan 0.000 0.481 84 C N 2.316 121.699 119.300 0.139 0.000 3.082 84 C HA 0.806 5.231 4.460 -0.059 0.000 0.324 84 C C -1.838 173.233 174.990 0.134 0.000 1.210 84 C CA -0.785 58.311 59.018 0.130 0.000 1.366 84 C CB 0.716 28.503 27.740 0.077 0.000 1.756 84 C HN 0.783 nan 8.230 nan 0.000 0.485 85 L N 4.224 125.528 121.223 0.135 0.000 2.409 85 L HA 0.742 5.046 4.340 -0.059 0.000 0.272 85 L C 0.131 176.942 176.870 -0.098 0.000 0.980 85 L CA -0.292 54.555 54.840 0.013 0.000 0.826 85 L CB 1.691 43.828 42.059 0.130 0.000 1.268 85 L HN 0.828 nan 8.230 nan 0.000 0.407 86 A N 3.034 125.675 122.820 -0.299 0.000 2.305 86 A HA 0.888 5.172 4.320 -0.059 0.000 0.322 86 A C -1.111 176.136 177.584 -0.561 0.000 1.187 86 A CA -0.164 51.727 52.037 -0.243 0.000 0.825 86 A CB 0.407 19.332 19.000 -0.125 0.000 1.164 86 A HN 0.499 nan 8.150 nan 0.000 0.498 87 F N 0.480 120.439 119.950 0.015 0.000 2.611 87 F HA 0.562 5.056 4.527 -0.055 0.000 0.324 87 F C 1.405 177.200 175.800 -0.009 0.000 1.061 87 F CA -0.029 57.974 58.000 0.006 0.000 0.954 87 F CB 1.935 40.942 39.000 0.011 0.000 1.301 87 F HN 0.637 nan 8.300 nan 0.000 0.482 88 A N 0.631 123.557 122.820 0.177 0.000 1.986 88 A HA 0.026 4.310 4.320 -0.059 0.000 0.220 88 A C 0.716 178.334 177.584 0.057 0.000 1.171 88 A CA 2.008 54.095 52.037 0.084 0.000 0.640 88 A CB -0.682 18.361 19.000 0.071 0.000 0.811 88 A HN 0.772 nan 8.150 nan 0.000 0.451 89 S N -5.043 110.700 115.700 0.072 0.000 2.588 89 S HA 0.536 4.970 4.470 -0.059 0.000 0.269 89 S C 0.892 175.492 174.600 -0.001 0.000 1.157 89 S CA 0.077 58.283 58.200 0.009 0.000 0.824 89 S CB 0.943 64.130 63.200 -0.021 0.000 1.126 89 S HN 0.793 nan 8.310 nan 0.000 0.464 90 G N 0.363 109.131 108.800 -0.053 0.000 2.422 90 G HA2 -0.093 3.831 3.960 -0.059 0.000 0.218 90 G HA3 -0.093 3.831 3.960 -0.059 0.000 0.218 90 G C 1.124 175.965 174.900 -0.100 0.000 1.146 90 G CA 1.012 46.077 45.100 -0.058 0.000 0.769 90 G HN 0.696 nan 8.290 nan 0.000 0.547 91 L N 1.168 122.297 121.223 -0.157 0.000 2.017 91 L HA 0.142 4.447 4.340 -0.059 0.000 0.208 91 L C 3.112 179.865 176.870 -0.195 0.000 1.073 91 L CA 2.111 56.811 54.840 -0.234 0.000 0.745 91 L CB -0.509 41.409 42.059 -0.235 0.000 0.894 91 L HN 0.222 nan 8.230 nan 0.000 0.432 92 A N -0.750 121.999 122.820 -0.119 0.000 1.972 92 A HA -0.102 4.183 4.320 -0.059 0.000 0.219 92 A C 2.406 179.821 177.584 -0.281 0.000 1.169 92 A CA 1.633 53.603 52.037 -0.111 0.000 0.635 92 A CB -1.011 17.999 19.000 0.017 0.000 0.810 92 A HN 0.567 nan 8.150 nan 0.000 0.446 93 A N -0.658 122.008 122.820 -0.258 0.000 1.858 93 A HA -0.082 4.202 4.320 -0.059 0.000 0.216 93 A C 2.322 179.715 177.584 -0.318 0.000 1.190 93 A CA 2.305 54.070 52.037 -0.453 0.000 0.617 93 A CB -1.431 17.527 19.000 -0.069 0.000 0.827 93 A HN 0.428 nan 8.150 nan 0.000 0.443 94 T N 0.058 114.517 114.554 -0.158 0.000 2.635 94 T HA -0.186 4.128 4.350 -0.059 0.000 0.267 94 T C 1.881 176.416 174.700 -0.276 0.000 1.040 94 T CA 1.835 63.821 62.100 -0.190 0.000 1.156 94 T CB -0.747 67.811 68.868 -0.517 0.000 0.863 94 T HN 0.152 nan 8.240 nan 0.000 0.430 95 V N 1.701 121.415 119.914 -0.333 0.000 2.231 95 V HA -0.246 3.838 4.120 -0.059 0.000 0.248 95 V C 2.830 178.579 176.094 -0.576 0.000 1.054 95 V CA 2.384 64.433 62.300 -0.417 0.000 1.015 95 V CB -1.433 30.198 31.823 -0.320 0.000 0.638 95 V HN 0.545 nan 8.190 nan 0.000 0.444 96 T N 0.442 114.727 114.554 -0.448 0.000 2.737 96 T HA -0.185 4.130 4.350 -0.059 0.000 0.269 96 T C 1.840 176.431 174.700 -0.181 0.000 1.040 96 T CA 1.652 63.570 62.100 -0.303 0.000 1.142 96 T CB -0.283 68.262 68.868 -0.538 0.000 0.861 96 T HN 0.203 nan 8.240 nan 0.000 0.456 97 I N 2.186 122.665 120.570 -0.151 0.000 2.142 97 I HA -0.157 3.977 4.170 -0.059 0.000 0.240 97 I C 3.040 179.180 176.117 0.039 0.000 1.078 97 I CA 2.065 63.386 61.300 0.034 0.000 1.343 97 I CB -1.877 36.275 38.000 0.253 0.000 1.046 97 I HN 0.440 nan 8.210 nan 0.000 0.405 98 T N -1.879 112.655 114.554 -0.034 0.000 2.881 98 T HA -0.211 4.103 4.350 -0.059 0.000 0.270 98 T C 1.789 176.456 174.700 -0.055 0.000 1.068 98 T CA 1.166 63.248 62.100 -0.031 0.000 1.131 98 T CB -0.683 68.148 68.868 -0.061 0.000 0.871 98 T HN 0.279 nan 8.240 nan 0.000 0.479 99 H N 0.485 119.473 119.070 -0.137 0.000 2.543 99 H HA 0.132 4.652 4.556 -0.060 0.000 0.286 99 H C 1.872 177.158 175.328 -0.069 0.000 1.037 99 H CA 0.367 56.307 56.048 -0.181 0.000 1.250 99 H CB -0.310 29.329 29.762 -0.204 0.000 1.373 99 H HN 0.272 nan 8.280 nan 0.000 0.580 100 L N 0.161 121.438 121.223 0.092 0.000 2.093 100 L HA -0.042 4.263 4.340 -0.059 0.000 0.208 100 L C 1.075 177.981 176.870 0.060 0.000 1.085 100 L CA 0.970 55.856 54.840 0.077 0.000 0.755 100 L CB -0.514 41.592 42.059 0.079 0.000 0.904 100 L HN 0.082 nan 8.230 nan 0.000 0.435 101 L N -0.184 121.075 121.223 0.059 0.000 2.456 101 L HA 0.194 4.498 4.340 -0.059 0.000 0.257 101 L C 0.440 177.340 176.870 0.049 0.000 1.162 101 L CA -0.424 54.448 54.840 0.053 0.000 0.808 101 L CB 0.362 42.456 42.059 0.059 0.000 1.136 101 L HN 0.109 nan 8.230 nan 0.000 0.466 102 K N 0.834 121.260 120.400 0.043 0.000 2.166 102 K HA 0.730 5.015 4.320 -0.059 0.000 0.245 102 K C -0.582 176.049 176.600 0.051 0.000 0.967 102 K CA -0.922 55.390 56.287 0.042 0.000 0.863 102 K CB 1.354 33.872 32.500 0.029 0.000 1.107 102 K HN 0.523 nan 8.250 nan 0.000 0.436 103 A N 0.663 123.518 122.820 0.057 0.000 2.584 103 A HA 0.337 4.621 4.320 -0.059 0.000 0.239 103 A C 1.269 178.879 177.584 0.044 0.000 1.043 103 A CA 1.103 53.177 52.037 0.062 0.000 0.756 103 A CB -1.215 17.821 19.000 0.060 0.000 0.963 103 A HN 1.144 nan 8.150 nan 0.000 0.511 104 G N 2.308 111.132 108.800 0.041 0.000 2.397 104 G HA2 -0.215 3.710 3.960 -0.059 0.000 0.211 104 G HA3 -0.215 3.710 3.960 -0.059 0.000 0.211 104 G C 0.059 174.973 174.900 0.023 0.000 1.077 104 G CA 0.311 45.427 45.100 0.027 0.000 0.649 104 G HN 0.906 nan 8.290 nan 0.000 0.511 105 D N 1.522 121.939 120.400 0.028 0.000 2.443 105 D HA 0.423 5.027 4.640 -0.059 0.000 0.234 105 D C 0.582 176.893 176.300 0.018 0.000 1.172 105 D CA 0.777 54.792 54.000 0.024 0.000 0.878 105 D CB 0.498 41.318 40.800 0.033 0.000 1.204 105 D HN 0.575 nan 8.370 nan 0.000 0.453 106 Q N 1.203 121.008 119.800 0.008 0.000 2.282 106 Q HA 0.502 4.807 4.340 -0.059 0.000 0.260 106 Q C -1.449 174.548 176.000 -0.005 0.000 0.964 106 Q CA -0.983 54.814 55.803 -0.010 0.000 0.880 106 Q CB 1.378 30.103 28.738 -0.023 0.000 1.286 106 Q HN 0.498 nan 8.270 nan 0.000 0.445 107 I N 4.493 125.048 120.570 -0.024 0.000 2.406 107 I HA 0.432 4.567 4.170 -0.059 0.000 0.290 107 I C -1.537 174.537 176.117 -0.071 0.000 0.999 107 I CA -0.672 60.623 61.300 -0.008 0.000 1.124 107 I CB 1.280 39.300 38.000 0.034 0.000 1.289 107 I HN 0.636 nan 8.210 nan 0.000 0.441 108 I N 7.381 127.935 120.570 -0.025 0.000 2.321 108 I HA 0.370 4.504 4.170 -0.059 0.000 0.291 108 I C -0.578 175.546 176.117 0.011 0.000 0.998 108 I CA -0.420 60.856 61.300 -0.039 0.000 1.227 108 I CB 0.996 38.995 38.000 -0.001 0.000 1.368 108 I HN 0.509 nan 8.210 nan 0.000 0.466 109 C N 6.436 125.737 119.300 0.001 0.000 2.454 109 C HA 0.490 4.915 4.460 -0.059 0.000 0.336 109 C C 0.553 175.634 174.990 0.152 0.000 1.189 109 C CA -0.757 58.300 59.018 0.064 0.000 1.877 109 C CB 1.577 29.287 27.740 -0.050 0.000 2.348 109 C HN 0.661 nan 8.230 nan 0.000 0.508 110 M N 2.411 122.094 119.600 0.139 0.000 2.252 110 M HA 0.086 4.531 4.480 -0.059 0.000 0.333 110 M C -0.081 176.282 176.300 0.106 0.000 1.111 110 M CA 0.330 55.707 55.300 0.129 0.000 1.140 110 M CB -0.118 32.573 32.600 0.151 0.000 1.538 110 M HN 0.763 nan 8.290 nan 0.000 0.448 111 D N 2.385 122.833 120.400 0.081 0.000 2.339 111 D HA 0.078 4.682 4.640 -0.059 0.000 0.241 111 D C -0.894 175.387 176.300 -0.031 0.000 1.183 111 D CA -0.077 53.928 54.000 0.009 0.000 0.859 111 D CB 0.316 41.135 40.800 0.030 0.000 1.067 111 D HN 0.350 nan 8.370 nan 0.000 0.484 112 D N 4.129 124.478 120.400 -0.085 0.000 2.558 112 D HA -0.011 4.593 4.640 -0.059 0.000 0.221 112 D C 1.232 177.482 176.300 -0.084 0.000 1.143 112 D CA -0.317 53.667 54.000 -0.026 0.000 1.010 112 D CB 0.399 41.219 40.800 0.034 0.000 1.068 112 D HN 0.222 nan 8.370 nan 0.000 0.511 113 V N 4.459 124.303 119.914 -0.118 0.000 2.214 113 V HA -0.262 3.822 4.120 -0.059 0.000 0.244 113 V C 1.214 177.167 176.094 -0.235 0.000 1.045 113 V CA 1.670 63.819 62.300 -0.251 0.000 0.993 113 V CB -0.610 30.959 31.823 -0.423 0.000 0.633 113 V HN 0.579 nan 8.190 nan 0.000 0.449 114 Y N 1.136 121.438 120.300 0.003 0.000 2.475 114 Y HA 0.319 4.833 4.550 -0.059 0.000 0.289 114 Y C 1.876 177.779 175.900 0.005 0.000 1.121 114 Y CA 0.159 58.261 58.100 0.002 0.000 1.257 114 Y CB -0.750 37.711 38.460 0.002 0.000 1.026 114 Y HN 0.474 nan 8.280 nan 0.000 0.555 115 G N -0.287 108.596 108.800 0.140 0.000 2.583 115 G HA2 0.247 4.172 3.960 -0.059 0.000 0.275 115 G HA3 0.247 4.172 3.960 -0.059 0.000 0.275 115 G C 1.198 176.161 174.900 0.105 0.000 1.342 115 G CA 0.086 45.253 45.100 0.112 0.000 1.030 115 G HN 0.337 nan 8.290 nan 0.000 0.520 116 G N -1.346 107.534 108.800 0.133 0.000 2.447 116 G HA2 0.142 4.067 3.960 -0.059 0.000 0.211 116 G HA3 0.142 4.067 3.960 -0.059 0.000 0.211 116 G C 1.334 176.354 174.900 0.200 0.000 1.184 116 G CA 1.437 46.630 45.100 0.155 0.000 0.813 116 G HN 1.052 nan 8.290 nan 0.000 0.540 117 T N -1.044 113.666 114.554 0.260 0.000 2.576 117 T HA 0.030 4.344 4.350 -0.059 0.000 0.351 117 T C 1.240 176.054 174.700 0.191 0.000 1.066 117 T CA 1.417 63.734 62.100 0.362 0.000 1.046 117 T CB 0.491 69.564 68.868 0.342 0.000 0.999 117 T HN 0.408 nan 8.240 nan 0.000 0.544 118 N N -0.310 118.535 118.700 0.241 0.000 2.719 118 N HA -0.193 4.511 4.740 -0.059 0.000 0.181 118 N C 1.488 177.005 175.510 0.012 0.000 1.588 118 N CA 1.580 54.549 53.050 -0.135 0.000 2.634 118 N CB -1.234 36.961 38.487 -0.487 0.000 1.107 118 N HN 0.878 nan 8.380 nan 0.000 0.736 119 R N 0.237 120.715 120.500 -0.036 0.000 2.081 119 R HA -0.020 4.284 4.340 -0.059 0.000 0.235 119 R C 0.739 176.950 176.300 -0.148 0.000 1.131 119 R CA 1.028 57.041 56.100 -0.146 0.000 0.960 119 R CB -0.626 29.482 30.300 -0.320 0.000 0.856 119 R HN 0.265 nan 8.270 nan 0.000 0.436 120 Y N -0.190 120.111 120.300 0.003 0.000 2.258 120 Y HA 0.143 4.658 4.550 -0.058 0.000 0.345 120 Y C 0.928 176.854 175.900 0.043 0.000 1.303 120 Y CA -0.331 57.705 58.100 -0.107 0.000 1.537 120 Y CB 0.131 38.404 38.460 -0.312 0.000 1.383 120 Y HN -0.108 nan 8.280 nan 0.000 0.606 121 F N -2.087 117.940 119.950 0.128 0.000 2.542 121 F HA -0.417 4.074 4.527 -0.059 0.000 0.713 121 F C 2.089 177.969 175.800 0.133 0.000 0.486 121 F CA 1.611 59.667 58.000 0.095 0.000 0.763 121 F CB -1.256 37.863 39.000 0.198 0.000 1.628 121 F HN 0.464 nan 8.300 nan 0.000 0.270 122 R N 0.488 121.249 120.500 0.435 0.000 2.081 122 R HA -0.148 4.156 4.340 -0.059 0.000 0.235 122 R C 1.972 178.341 176.300 0.114 0.000 1.131 122 R CA 2.280 58.547 56.100 0.278 0.000 0.960 122 R CB -0.271 30.205 30.300 0.294 0.000 0.856 122 R HN 0.641 nan 8.270 nan 0.000 0.436 123 Q N -0.851 118.983 119.800 0.056 0.000 2.123 123 Q HA -0.078 4.227 4.340 -0.059 0.000 0.199 123 Q C 2.043 178.019 176.000 -0.040 0.000 0.966 123 Q CA 1.336 57.124 55.803 -0.024 0.000 0.845 123 Q CB 0.214 28.908 28.738 -0.073 0.000 0.907 123 Q HN 0.195 nan 8.270 nan 0.000 0.439 124 V N 0.946 120.874 119.914 0.025 0.000 2.548 124 V HA -0.206 3.878 4.120 -0.059 0.000 0.249 124 V C 2.138 178.326 176.094 0.155 0.000 1.055 124 V CA 1.631 63.983 62.300 0.086 0.000 1.065 124 V CB -0.704 31.186 31.823 0.111 0.000 0.681 124 V HN 0.362 nan 8.190 nan 0.000 0.462 125 A N -0.515 122.377 122.820 0.121 0.000 1.872 125 A HA -0.177 4.108 4.320 -0.059 0.000 0.214 125 A C 2.505 180.122 177.584 0.055 0.000 1.187 125 A CA 1.892 53.994 52.037 0.108 0.000 0.614 125 A CB -0.832 18.211 19.000 0.072 0.000 0.826 125 A HN 0.468 nan 8.150 nan 0.000 0.442 126 S N 0.044 115.748 115.700 0.007 0.000 2.414 126 S HA -0.228 4.207 4.470 -0.059 0.000 0.225 126 S C 1.172 175.728 174.600 -0.073 0.000 1.041 126 S CA 1.549 59.731 58.200 -0.030 0.000 1.114 126 S CB -0.586 62.585 63.200 -0.049 0.000 1.064 126 S HN 0.705 nan 8.310 nan 0.000 0.420 127 E N -0.733 119.348 120.200 -0.198 0.000 2.425 127 E HA 0.053 4.367 4.350 -0.059 0.000 0.258 127 E C 0.058 176.492 176.600 -0.277 0.000 1.151 127 E CA 0.366 56.538 56.400 -0.380 0.000 0.958 127 E CB -0.060 29.198 29.700 -0.738 0.000 0.968 127 E HN 0.573 nan 8.360 nan 0.000 0.451 128 F N 0.144 120.123 119.950 0.049 0.000 2.666 128 F HA -0.275 4.217 4.527 -0.059 0.000 0.458 128 F C 1.065 176.894 175.800 0.048 0.000 0.561 128 F CA 0.333 58.373 58.000 0.067 0.000 1.129 128 F CB -1.773 37.284 39.000 0.095 0.000 1.751 128 F HN 0.835 nan 8.300 nan 0.000 0.275 129 G N 1.924 110.820 108.800 0.161 0.000 2.374 129 G HA2 -0.143 3.781 3.960 -0.059 0.000 0.289 129 G HA3 -0.143 3.781 3.960 -0.059 0.000 0.289 129 G C -0.630 174.329 174.900 0.099 0.000 1.004 129 G CA 0.454 45.614 45.100 0.100 0.000 1.292 129 G HN 0.489 nan 8.290 nan 0.000 0.502 130 L N -0.664 120.614 121.223 0.091 0.000 2.309 130 L HA 0.729 5.034 4.340 -0.059 0.000 0.261 130 L C 0.156 177.042 176.870 0.027 0.000 1.021 130 L CA -1.460 53.422 54.840 0.069 0.000 0.823 130 L CB 2.242 44.359 42.059 0.096 0.000 1.366 130 L HN 0.197 nan 8.230 nan 0.000 0.423 131 K N 1.746 122.148 120.400 0.003 0.000 2.240 131 K HA 0.531 4.816 4.320 -0.059 0.000 0.271 131 K C -1.181 175.369 176.600 -0.082 0.000 1.018 131 K CA -0.259 56.007 56.287 -0.035 0.000 0.874 131 K CB 1.131 33.613 32.500 -0.031 0.000 1.098 131 K HN 0.392 nan 8.250 nan 0.000 0.458 132 I N 2.778 123.257 120.570 -0.151 0.000 2.412 132 I HA 0.438 4.573 4.170 -0.059 0.000 0.296 132 I C -1.180 174.665 176.117 -0.453 0.000 0.987 132 I CA 0.205 61.312 61.300 -0.322 0.000 1.180 132 I CB 1.926 39.684 38.000 -0.402 0.000 1.340 132 I HN 0.600 nan 8.210 nan 0.000 0.455 133 S N 6.850 122.242 115.700 -0.513 0.000 2.779 133 S HA 0.572 5.007 4.470 -0.059 0.000 0.293 133 S C -1.329 173.028 174.600 -0.406 0.000 1.150 133 S CA -0.478 57.485 58.200 -0.395 0.000 1.057 133 S CB 0.128 63.224 63.200 -0.173 0.000 1.021 133 S HN 0.280 nan 8.310 nan 0.000 0.485 134 F N 3.884 123.818 119.950 -0.027 0.000 2.411 134 F HA 0.567 5.059 4.527 -0.059 0.000 0.355 134 F C 0.235 176.023 175.800 -0.020 0.000 1.117 134 F CA -0.739 57.239 58.000 -0.037 0.000 1.139 134 F CB 1.350 40.328 39.000 -0.037 0.000 1.120 134 F HN 0.211 nan 8.300 nan 0.000 0.493 135 V N 2.816 122.826 119.914 0.159 0.000 2.638 135 V HA 0.191 4.275 4.120 -0.059 0.000 0.306 135 V C -0.598 175.547 176.094 0.085 0.000 1.052 135 V CA -1.069 61.287 62.300 0.093 0.000 0.885 135 V CB 2.050 33.906 31.823 0.056 0.000 0.999 135 V HN 0.571 nan 8.190 nan 0.000 0.424 136 D N 3.230 123.668 120.400 0.064 0.000 2.346 136 D HA 0.038 4.643 4.640 -0.059 0.000 0.267 136 D C 0.766 177.099 176.300 0.054 0.000 1.320 136 D CA -0.036 53.997 54.000 0.054 0.000 0.951 136 D CB 0.759 41.582 40.800 0.038 0.000 1.079 136 D HN 0.629 nan 8.370 nan 0.000 0.509 137 C N 2.834 122.171 119.300 0.063 0.000 2.509 137 C HA 0.050 4.475 4.460 -0.059 0.000 0.301 137 C C 2.448 177.471 174.990 0.055 0.000 1.317 137 C CA -0.183 58.870 59.018 0.058 0.000 1.667 137 C CB -1.831 25.948 27.740 0.065 0.000 1.717 137 C HN 0.664 nan 8.230 nan 0.000 0.595 138 S N 0.969 116.702 115.700 0.054 0.000 2.447 138 S HA -0.030 4.404 4.470 -0.059 0.000 0.233 138 S C 0.734 175.360 174.600 0.042 0.000 1.006 138 S CA 1.145 59.376 58.200 0.052 0.000 0.957 138 S CB -0.119 63.113 63.200 0.053 0.000 0.773 138 S HN 0.535 nan 8.310 nan 0.000 0.507 139 K N 1.753 122.176 120.400 0.038 0.000 2.414 139 K HA 0.303 4.588 4.320 -0.059 0.000 0.251 139 K C 0.334 176.954 176.600 0.033 0.000 1.037 139 K CA -0.442 55.864 56.287 0.032 0.000 0.980 139 K CB 0.733 33.250 32.500 0.028 0.000 1.280 139 K HN 0.122 nan 8.250 nan 0.000 0.451 140 I N 2.011 122.601 120.570 0.034 0.000 2.181 140 I HA -0.374 3.761 4.170 -0.059 0.000 0.247 140 I C 1.957 178.094 176.117 0.034 0.000 1.081 140 I CA 1.718 63.039 61.300 0.036 0.000 1.340 140 I CB -0.320 37.702 38.000 0.037 0.000 1.036 140 I HN 0.503 nan 8.210 nan 0.000 0.417 141 K N -0.062 120.355 120.400 0.028 0.000 2.063 141 K HA -0.159 4.125 4.320 -0.059 0.000 0.208 141 K C 2.146 178.759 176.600 0.022 0.000 1.048 141 K CA 1.314 57.615 56.287 0.023 0.000 0.928 141 K CB -0.377 32.134 32.500 0.019 0.000 0.713 141 K HN 0.275 nan 8.250 nan 0.000 0.442 142 L N 0.548 121.786 121.223 0.024 0.000 2.079 142 L HA -0.217 4.088 4.340 -0.059 0.000 0.210 142 L C 2.315 179.200 176.870 0.025 0.000 1.081 142 L CA 0.619 55.473 54.840 0.023 0.000 0.752 142 L CB -0.268 41.808 42.059 0.027 0.000 0.896 142 L HN 0.197 nan 8.230 nan 0.000 0.433 143 L N -0.543 120.698 121.223 0.031 0.000 2.056 143 L HA -0.173 4.132 4.340 -0.059 0.000 0.207 143 L C 2.444 179.331 176.870 0.028 0.000 1.078 143 L CA 1.664 56.525 54.840 0.034 0.000 0.749 143 L CB -0.551 41.535 42.059 0.044 0.000 0.901 143 L HN 0.190 nan 8.230 nan 0.000 0.433 144 E N -0.229 119.987 120.200 0.027 0.000 2.097 144 E HA -0.298 4.016 4.350 -0.059 0.000 0.196 144 E C 2.005 178.608 176.600 0.005 0.000 1.000 144 E CA 1.451 57.863 56.400 0.020 0.000 0.804 144 E CB -0.228 29.483 29.700 0.018 0.000 0.740 144 E HN 0.667 nan 8.360 nan 0.000 0.454 145 A N 1.596 124.420 122.820 0.006 0.000 1.824 145 A HA -0.082 4.202 4.320 -0.059 0.000 0.215 145 A C 2.473 180.056 177.584 -0.003 0.000 1.209 145 A CA 1.940 53.976 52.037 -0.001 0.000 0.614 145 A CB -1.023 17.979 19.000 0.003 0.000 0.852 145 A HN 0.300 nan 8.150 nan 0.000 0.447 146 A N -0.432 122.390 122.820 0.003 0.000 2.104 146 A HA -0.085 4.199 4.320 -0.059 0.000 0.223 146 A C 0.996 178.577 177.584 -0.005 0.000 1.164 146 A CA 1.044 53.080 52.037 -0.001 0.000 0.659 146 A CB -0.937 18.065 19.000 0.004 0.000 0.808 146 A HN 0.439 nan 8.150 nan 0.000 0.465 147 I N 2.015 122.584 120.570 -0.001 0.000 2.872 147 I HA -0.010 4.125 4.170 -0.059 0.000 0.287 147 I C 0.294 176.406 176.117 -0.009 0.000 1.197 147 I CA 0.924 62.223 61.300 -0.001 0.000 1.390 147 I CB -1.266 36.736 38.000 0.004 0.000 1.400 147 I HN 0.050 nan 8.210 nan 0.000 0.544 148 T N 9.056 123.606 114.554 -0.007 0.000 2.925 148 T HA 0.291 4.605 4.350 -0.059 0.000 0.285 148 T C -1.519 173.180 174.700 -0.002 0.000 1.021 148 T CA -1.167 60.928 62.100 -0.009 0.000 1.042 148 T CB 1.759 70.621 68.868 -0.011 0.000 1.037 148 T HN 0.318 nan 8.240 nan 0.000 0.481 149 P HA -0.020 nan 4.420 nan 0.000 0.226 149 P C 0.685 177.991 177.300 0.010 0.000 1.146 149 P CA 0.825 63.930 63.100 0.008 0.000 0.773 149 P CB 0.243 31.947 31.700 0.007 0.000 0.772 150 E N -2.291 117.912 120.200 0.005 0.000 2.415 150 E HA 0.038 4.352 4.350 -0.059 0.000 0.197 150 E C 0.306 176.911 176.600 0.008 0.000 1.007 150 E CA 0.327 56.731 56.400 0.007 0.000 0.890 150 E CB -0.745 28.957 29.700 0.003 0.000 0.891 150 E HN 0.046 nan 8.360 nan 0.000 0.496 151 T N 1.446 116.004 114.554 0.006 0.000 2.758 151 T HA 0.028 4.343 4.350 -0.059 0.000 0.281 151 T C 0.751 175.460 174.700 0.015 0.000 0.963 151 T CA 0.530 62.635 62.100 0.009 0.000 1.201 151 T CB 0.296 69.169 68.868 0.008 0.000 0.906 151 T HN -0.107 nan 8.240 nan 0.000 0.528 152 K N 1.935 122.348 120.400 0.021 0.000 2.438 152 K HA 0.439 4.724 4.320 -0.059 0.000 0.206 152 K C -0.646 175.975 176.600 0.034 0.000 1.081 152 K CA -0.175 56.125 56.287 0.022 0.000 1.053 152 K CB 0.564 33.079 32.500 0.026 0.000 0.908 152 K HN 0.424 nan 8.250 nan 0.000 0.556 153 L N -0.387 120.866 121.223 0.049 0.000 2.549 153 L HA 0.498 4.803 4.340 -0.059 0.000 0.259 153 L C -1.888 175.037 176.870 0.092 0.000 0.934 153 L CA -0.743 54.146 54.840 0.082 0.000 0.865 153 L CB 2.179 44.318 42.059 0.133 0.000 1.352 153 L HN -0.237 nan 8.230 nan 0.000 0.410 154 V N 3.914 123.888 119.914 0.100 0.000 2.443 154 V HA 0.393 4.478 4.120 -0.059 0.000 0.293 154 V C -1.179 175.000 176.094 0.142 0.000 1.021 154 V CA -0.434 61.928 62.300 0.103 0.000 0.848 154 V CB 1.789 33.654 31.823 0.070 0.000 0.998 154 V HN 0.766 nan 8.190 nan 0.000 0.424 155 W N 7.052 128.346 121.300 -0.010 0.000 2.349 155 W HA 0.686 5.310 4.660 -0.060 0.000 0.309 155 W C -1.347 175.170 176.519 -0.002 0.000 1.083 155 W CA -0.698 56.647 57.345 0.000 0.000 1.224 155 W CB 1.354 30.785 29.460 -0.049 0.000 1.256 155 W HN 0.388 nan 8.180 nan 0.000 0.461 156 I N 4.813 125.365 120.570 -0.030 0.000 2.689 156 I HA 0.232 4.367 4.170 -0.059 0.000 0.299 156 I C -0.921 175.253 176.117 0.094 0.000 1.059 156 I CA -0.950 60.398 61.300 0.080 0.000 1.055 156 I CB 2.720 40.738 38.000 0.029 0.000 1.243 156 I HN 0.282 nan 8.210 nan 0.000 0.425 157 E N 2.491 122.823 120.200 0.220 0.000 2.224 157 E HA 0.561 4.876 4.350 -0.059 0.000 0.265 157 E C -0.856 175.908 176.600 0.273 0.000 0.878 157 E CA -0.576 56.000 56.400 0.294 0.000 0.759 157 E CB 2.430 32.409 29.700 0.464 0.000 1.164 157 E HN 0.463 nan 8.360 nan 0.000 0.414 158 T N 2.558 117.272 114.554 0.268 0.000 3.105 158 T HA 0.469 4.783 4.350 -0.059 0.000 0.321 158 T C -2.781 172.051 174.700 0.221 0.000 1.135 158 T CA -2.107 60.117 62.100 0.208 0.000 1.053 158 T CB 1.045 69.988 68.868 0.124 0.000 1.133 158 T HN 0.085 nan 8.240 nan 0.000 0.463 159 P HA 0.245 nan 4.420 nan 0.000 0.272 159 P C -0.074 177.272 177.300 0.076 0.000 1.254 159 P CA -0.218 62.941 63.100 0.098 0.000 0.795 159 P CB 0.292 32.008 31.700 0.027 0.000 1.022 160 T N -2.021 112.548 114.554 0.025 0.000 2.881 160 T HA 0.414 4.729 4.350 -0.059 0.000 0.278 160 T C -0.180 174.398 174.700 -0.204 0.000 0.982 160 T CA -0.622 61.467 62.100 -0.019 0.000 0.989 160 T CB 0.468 69.373 68.868 0.062 0.000 1.058 160 T HN 0.275 nan 8.240 nan 0.000 0.529 161 N N 1.418 119.979 118.700 -0.232 0.000 2.354 161 N HA 0.466 5.171 4.740 -0.059 0.000 0.287 161 N C -2.196 173.286 175.510 -0.046 0.000 1.016 161 N CA -2.365 50.527 53.050 -0.264 0.000 0.871 161 N CB 2.051 40.262 38.487 -0.460 0.000 1.299 161 N HN 0.412 nan 8.380 nan 0.000 0.482 162 P HA 0.193 nan 4.420 nan 0.000 0.274 162 P C 0.212 177.495 177.300 -0.028 0.000 1.352 162 P CA 0.081 63.140 63.100 -0.069 0.000 0.947 162 P CB 0.557 32.210 31.700 -0.078 0.000 1.437 163 T N 0.382 114.955 114.554 0.033 0.000 2.951 163 T HA -0.066 4.248 4.350 -0.059 0.000 0.268 163 T C 0.764 175.533 174.700 0.115 0.000 1.073 163 T CA 0.658 62.809 62.100 0.086 0.000 1.134 163 T CB -0.594 68.369 68.868 0.158 0.000 0.884 163 T HN 0.280 nan 8.240 nan 0.000 0.479 164 Q N 0.448 120.293 119.800 0.075 0.000 2.470 164 Q HA -0.139 4.165 4.340 -0.059 0.000 0.294 164 Q C -0.639 175.471 176.000 0.184 0.000 1.356 164 Q CA 0.374 56.234 55.803 0.095 0.000 0.805 164 Q CB -1.330 27.476 28.738 0.114 0.000 1.157 164 Q HN 0.509 nan 8.270 nan 0.000 0.431 165 K N 0.973 121.462 120.400 0.148 0.000 2.312 165 K HA 0.349 4.633 4.320 -0.059 0.000 0.287 165 K C 0.143 176.831 176.600 0.147 0.000 1.062 165 K CA -0.318 56.065 56.287 0.159 0.000 0.934 165 K CB 1.185 33.753 32.500 0.113 0.000 1.027 165 K HN -0.014 nan 8.250 nan 0.000 0.478 166 V N 5.443 125.465 119.914 0.180 0.000 2.508 166 V HA 0.096 4.181 4.120 -0.059 0.000 0.281 166 V C 0.287 176.437 176.094 0.093 0.000 1.041 166 V CA -0.465 61.908 62.300 0.120 0.000 1.016 166 V CB 0.449 32.337 31.823 0.107 0.000 0.984 166 V HN 0.521 nan 8.190 nan 0.000 0.478 167 I N 3.878 124.495 120.570 0.078 0.000 2.385 167 I HA 0.229 4.364 4.170 -0.059 0.000 0.294 167 I C 0.584 176.726 176.117 0.041 0.000 0.988 167 I CA 0.025 61.363 61.300 0.063 0.000 1.265 167 I CB 1.143 39.184 38.000 0.068 0.000 1.388 167 I HN 0.568 nan 8.210 nan 0.000 0.480 168 D N 6.912 127.330 120.400 0.030 0.000 2.416 168 D HA 0.110 4.715 4.640 -0.059 0.000 0.240 168 D C 1.291 177.588 176.300 -0.005 0.000 1.250 168 D CA 0.189 54.194 54.000 0.009 0.000 0.967 168 D CB 0.512 41.316 40.800 0.008 0.000 1.059 168 D HN 0.433 nan 8.370 nan 0.000 0.512 169 I N 2.337 122.899 120.570 -0.013 0.000 2.163 169 I HA -0.291 3.843 4.170 -0.059 0.000 0.243 169 I C 2.231 178.304 176.117 -0.073 0.000 1.085 169 I CA 0.928 62.209 61.300 -0.031 0.000 1.347 169 I CB -0.122 37.859 38.000 -0.032 0.000 1.044 169 I HN 0.337 nan 8.210 nan 0.000 0.408 170 E N 1.503 121.643 120.200 -0.100 0.000 2.077 170 E HA -0.154 4.161 4.350 -0.059 0.000 0.193 170 E C 2.176 178.653 176.600 -0.206 0.000 0.989 170 E CA 1.636 57.918 56.400 -0.196 0.000 0.800 170 E CB -0.526 29.066 29.700 -0.180 0.000 0.746 170 E HN 0.418 nan 8.360 nan 0.000 0.452 171 G N -0.188 108.561 108.800 -0.085 0.000 2.446 171 G HA2 -0.296 3.629 3.960 -0.059 0.000 0.217 171 G HA3 -0.296 3.629 3.960 -0.059 0.000 0.217 171 G C 1.842 176.749 174.900 0.012 0.000 1.168 171 G CA 1.086 46.176 45.100 -0.017 0.000 0.771 171 G HN 0.447 nan 8.290 nan 0.000 0.551 172 C N 0.972 120.275 119.300 0.005 0.000 2.435 172 C HA 0.262 4.686 4.460 -0.059 0.000 0.279 172 C C 3.485 178.510 174.990 0.058 0.000 1.321 172 C CA 0.467 59.508 59.018 0.038 0.000 1.752 172 C CB -0.979 26.781 27.740 0.033 0.000 1.959 172 C HN 0.570 nan 8.230 nan 0.000 0.500 173 A N 0.186 122.996 122.820 -0.017 0.000 1.877 173 A HA -0.211 4.074 4.320 -0.059 0.000 0.216 173 A C 1.826 179.443 177.584 0.055 0.000 1.186 173 A CA 1.657 53.662 52.037 -0.054 0.000 0.620 173 A CB -1.051 17.784 19.000 -0.274 0.000 0.822 173 A HN 0.775 nan 8.150 nan 0.000 0.443 174 H N -0.995 118.071 119.070 -0.007 0.000 2.389 174 H HA -0.069 4.452 4.556 -0.059 0.000 0.299 174 H C 1.983 177.362 175.328 0.085 0.000 1.081 174 H CA 0.910 56.974 56.048 0.026 0.000 1.345 174 H CB 0.028 29.795 29.762 0.009 0.000 1.393 174 H HN 0.344 nan 8.280 nan 0.000 0.520 175 I N 0.322 121.017 120.570 0.208 0.000 2.179 175 I HA -0.206 3.929 4.170 -0.059 0.000 0.242 175 I C 2.375 178.588 176.117 0.160 0.000 1.088 175 I CA 0.966 62.357 61.300 0.151 0.000 1.357 175 I CB -0.840 37.222 38.000 0.105 0.000 1.051 175 I HN 0.141 nan 8.210 nan 0.000 0.409 176 V N 0.377 120.403 119.914 0.187 0.000 2.358 176 V HA -0.251 3.834 4.120 -0.059 0.000 0.246 176 V C 2.411 178.603 176.094 0.164 0.000 1.047 176 V CA 1.738 64.141 62.300 0.171 0.000 1.035 176 V CB -0.966 30.967 31.823 0.183 0.000 0.658 176 V HN 0.381 nan 8.190 nan 0.000 0.452 177 H N -0.205 118.917 119.070 0.086 0.000 2.502 177 H HA -0.005 4.516 4.556 -0.059 0.000 0.283 177 H C 2.113 177.483 175.328 0.069 0.000 1.015 177 H CA 1.075 57.169 56.048 0.076 0.000 1.298 177 H CB -0.169 29.644 29.762 0.085 0.000 1.411 177 H HN 0.365 nan 8.280 nan 0.000 0.556 178 K N 0.138 120.662 120.400 0.205 0.000 2.059 178 K HA -0.172 4.112 4.320 -0.059 0.000 0.212 178 K C -0.274 176.385 176.600 0.098 0.000 1.050 178 K CA 1.558 57.937 56.287 0.154 0.000 0.927 178 K CB 0.046 32.669 32.500 0.205 0.000 0.714 178 K HN 0.354 nan 8.250 nan 0.000 0.447 179 H N -1.950 117.141 119.070 0.036 0.000 2.637 179 H HA 0.404 4.925 4.556 -0.059 0.000 0.363 179 H C -0.140 175.188 175.328 -0.000 0.000 1.131 179 H CA 0.278 56.336 56.048 0.016 0.000 1.183 179 H CB 2.048 31.819 29.762 0.014 0.000 1.637 179 H HN 0.517 nan 8.280 nan 0.000 0.531 180 G N 2.064 110.896 108.800 0.052 0.000 2.801 180 G HA2 -0.280 3.644 3.960 -0.059 0.000 0.244 180 G HA3 -0.280 3.644 3.960 -0.059 0.000 0.244 180 G C -0.341 174.551 174.900 -0.012 0.000 1.385 180 G CA 0.120 45.236 45.100 0.027 0.000 0.894 180 G HN 0.843 nan 8.290 nan 0.000 0.562 181 D N -0.397 119.994 120.400 -0.016 0.000 2.411 181 D HA 0.565 5.169 4.640 -0.059 0.000 0.225 181 D C 0.216 176.490 176.300 -0.043 0.000 1.156 181 D CA -0.345 53.633 54.000 -0.037 0.000 0.874 181 D CB 0.230 41.019 40.800 -0.018 0.000 1.034 181 D HN 0.716 nan 8.370 nan 0.000 0.502 182 I N 3.453 123.967 120.570 -0.093 0.000 2.769 182 I HA 0.444 4.578 4.170 -0.059 0.000 0.298 182 I C -1.278 174.759 176.117 -0.133 0.000 1.128 182 I CA -1.176 60.076 61.300 -0.080 0.000 1.031 182 I CB 1.735 39.705 38.000 -0.050 0.000 1.235 182 I HN 0.290 nan 8.210 nan 0.000 0.423 183 I N 6.638 127.178 120.570 -0.050 0.000 2.359 183 I HA 0.310 4.444 4.170 -0.059 0.000 0.294 183 I C -0.902 175.223 176.117 0.013 0.000 0.987 183 I CA -0.757 60.529 61.300 -0.024 0.000 1.225 183 I CB 1.777 39.793 38.000 0.026 0.000 1.366 183 I HN 0.359 nan 8.210 nan 0.000 0.466 184 L N 8.226 129.476 121.223 0.044 0.000 2.287 184 L HA 0.581 4.886 4.340 -0.059 0.000 0.287 184 L C -0.811 176.042 176.870 -0.029 0.000 1.022 184 L CA -0.257 54.616 54.840 0.055 0.000 0.814 184 L CB 1.457 43.611 42.059 0.158 0.000 1.217 184 L HN 0.311 nan 8.230 nan 0.000 0.420 185 V N 5.848 125.678 119.914 -0.139 0.000 2.487 185 V HA 0.555 4.639 4.120 -0.059 0.000 0.298 185 V C -0.506 175.280 176.094 -0.513 0.000 1.028 185 V CA -0.682 61.397 62.300 -0.367 0.000 0.860 185 V CB 1.950 33.410 31.823 -0.604 0.000 0.991 185 V HN 0.511 nan 8.190 nan 0.000 0.427 186 V N 3.102 122.775 119.914 -0.401 0.000 2.459 186 V HA 0.415 4.499 4.120 -0.059 0.000 0.295 186 V C -0.336 175.569 176.094 -0.315 0.000 1.029 186 V CA -0.542 61.575 62.300 -0.305 0.000 0.874 186 V CB 2.054 33.796 31.823 -0.135 0.000 0.985 186 V HN 0.908 nan 8.190 nan 0.000 0.438 187 D N 3.554 123.819 120.400 -0.226 0.000 2.500 187 D HA 0.116 4.721 4.640 -0.059 0.000 0.219 187 D C 0.848 177.147 176.300 -0.002 0.000 1.137 187 D CA -0.114 53.850 54.000 -0.059 0.000 0.946 187 D CB 0.383 41.280 40.800 0.161 0.000 1.022 187 D HN 0.461 nan 8.370 nan 0.000 0.518 188 N N 1.514 120.226 118.700 0.020 0.000 2.609 188 N HA -0.094 4.610 4.740 -0.059 0.000 0.190 188 N C 1.224 176.803 175.510 0.115 0.000 1.157 188 N CA 0.492 53.576 53.050 0.056 0.000 0.918 188 N CB 0.222 38.718 38.487 0.015 0.000 0.978 188 N HN 0.311 nan 8.380 nan 0.000 0.448 189 T N -0.317 114.298 114.554 0.102 0.000 2.649 189 T HA -0.222 4.093 4.350 -0.059 0.000 0.268 189 T C 1.315 176.063 174.700 0.080 0.000 1.036 189 T CA 1.469 63.633 62.100 0.108 0.000 1.157 189 T CB -0.582 68.123 68.868 -0.271 0.000 0.861 189 T HN 0.364 nan 8.240 nan 0.000 0.445 190 F N -0.051 120.015 119.950 0.193 0.000 2.641 190 F HA 0.084 4.577 4.527 -0.058 0.000 0.298 190 F C 2.255 178.139 175.800 0.141 0.000 1.146 190 F CA 0.058 58.147 58.000 0.149 0.000 1.464 190 F CB -0.193 38.879 39.000 0.120 0.000 1.101 190 F HN 0.122 nan 8.300 nan 0.000 0.585 191 M N -1.062 118.703 119.600 0.275 0.000 2.532 191 M HA 0.154 4.598 4.480 -0.059 0.000 0.244 191 M C 0.550 176.961 176.300 0.186 0.000 1.390 191 M CA 0.772 56.213 55.300 0.236 0.000 1.132 191 M CB -0.031 32.676 32.600 0.179 0.000 1.466 191 M HN 0.067 nan 8.290 nan 0.000 0.550 192 S N 0.892 116.612 115.700 0.033 0.000 3.235 192 S HA -0.036 4.399 4.470 -0.059 0.000 0.853 192 S C -2.186 172.294 174.600 -0.200 0.000 1.080 192 S CA -0.067 57.976 58.200 -0.260 0.000 1.163 192 S CB -1.661 61.447 63.200 -0.154 0.000 0.812 192 S HN 0.247 nan 8.310 nan 0.000 0.260 193 P HA -0.141 nan 4.420 nan 0.000 0.224 193 P C 1.149 178.399 177.300 -0.084 0.000 1.142 193 P CA 1.755 64.787 63.100 -0.112 0.000 0.778 193 P CB -0.244 31.447 31.700 -0.014 0.000 0.764 194 Y N -0.549 119.533 120.300 -0.363 0.000 2.337 194 Y HA 0.043 4.558 4.550 -0.058 0.000 0.293 194 Y C 1.974 177.723 175.900 -0.252 0.000 1.123 194 Y CA 1.271 58.898 58.100 -0.789 0.000 1.201 194 Y CB -0.466 37.397 38.460 -0.995 0.000 1.011 194 Y HN -0.206 nan 8.280 nan 0.000 0.545 195 F N -0.680 119.260 119.950 -0.017 0.000 2.717 195 F HA 0.210 4.703 4.527 -0.057 0.000 0.295 195 F C 0.644 176.479 175.800 0.060 0.000 1.117 195 F CA -0.056 57.892 58.000 -0.087 0.000 1.361 195 F CB 0.578 39.500 39.000 -0.130 0.000 1.112 195 F HN -0.126 nan 8.300 nan 0.000 0.594 196 Q N 0.695 120.666 119.800 0.286 0.000 2.284 196 Q HA 0.340 4.645 4.340 -0.059 0.000 0.269 196 Q C -0.921 175.083 176.000 0.007 0.000 1.026 196 Q CA -0.762 55.163 55.803 0.202 0.000 0.831 196 Q CB 2.160 30.967 28.738 0.115 0.000 1.322 196 Q HN 0.091 nan 8.270 nan 0.000 0.419 197 R N 5.184 125.662 120.500 -0.037 0.000 2.564 197 R HA 0.323 4.628 4.340 -0.059 0.000 0.282 197 R C -2.211 174.023 176.300 -0.110 0.000 1.573 197 R CA -1.689 54.258 56.100 -0.255 0.000 1.588 197 R CB 0.733 30.631 30.300 -0.670 0.000 1.154 197 R HN 0.465 nan 8.270 nan 0.000 0.606 198 P HA -0.254 nan 4.420 nan 0.000 0.216 198 P C 1.055 178.313 177.300 -0.070 0.000 1.167 198 P CA 1.398 64.461 63.100 -0.063 0.000 0.914 198 P CB 0.190 31.850 31.700 -0.066 0.000 0.793 199 L N -1.430 119.747 121.223 -0.076 0.000 2.089 199 L HA -0.274 4.031 4.340 -0.059 0.000 0.213 199 L C 2.368 179.199 176.870 -0.066 0.000 1.079 199 L CA 1.799 56.600 54.840 -0.066 0.000 0.758 199 L CB -1.102 40.916 42.059 -0.068 0.000 0.891 199 L HN 0.004 nan 8.230 nan 0.000 0.433 200 A N -0.543 122.236 122.820 -0.068 0.000 2.014 200 A HA -0.012 4.273 4.320 -0.059 0.000 0.218 200 A C 1.911 179.468 177.584 -0.044 0.000 1.163 200 A CA 0.803 52.815 52.037 -0.043 0.000 0.652 200 A CB -0.360 18.633 19.000 -0.012 0.000 0.808 200 A HN 0.413 nan 8.150 nan 0.000 0.449 201 L N -0.904 120.285 121.223 -0.056 0.000 2.688 201 L HA 0.267 4.572 4.340 -0.059 0.000 0.234 201 L C 1.535 178.323 176.870 -0.137 0.000 1.192 201 L CA 0.459 55.250 54.840 -0.081 0.000 0.984 201 L CB -0.240 41.782 42.059 -0.061 0.000 1.232 201 L HN 0.554 nan 8.230 nan 0.000 0.465 202 G N -0.336 108.381 108.800 -0.137 0.000 2.213 202 G HA2 -0.278 3.646 3.960 -0.059 0.000 0.236 202 G HA3 -0.278 3.646 3.960 -0.059 0.000 0.236 202 G C 0.537 175.331 174.900 -0.176 0.000 0.991 202 G CA -0.057 44.917 45.100 -0.210 0.000 0.629 202 G HN 0.513 nan 8.290 nan 0.000 0.517 203 A N 0.253 123.018 122.820 -0.092 0.000 2.448 203 A HA 0.502 4.787 4.320 -0.059 0.000 0.239 203 A C 1.130 178.724 177.584 0.017 0.000 1.080 203 A CA 1.078 53.097 52.037 -0.030 0.000 0.779 203 A CB 0.260 19.228 19.000 -0.054 0.000 1.026 203 A HN 0.229 nan 8.150 nan 0.000 0.499 204 D N -0.197 120.243 120.400 0.067 0.000 2.355 204 D HA 0.212 4.817 4.640 -0.059 0.000 0.206 204 D C -0.107 176.217 176.300 0.040 0.000 1.010 204 D CA 1.074 55.125 54.000 0.085 0.000 0.875 204 D CB 0.366 41.235 40.800 0.115 0.000 0.966 204 D HN 0.468 nan 8.370 nan 0.000 0.512 205 I N 0.312 120.878 120.570 -0.006 0.000 2.586 205 I HA 0.063 4.198 4.170 -0.059 0.000 0.288 205 I C -0.879 175.190 176.117 -0.080 0.000 1.147 205 I CA -0.414 60.872 61.300 -0.023 0.000 1.047 205 I CB 2.602 40.585 38.000 -0.028 0.000 1.244 205 I HN -0.301 nan 8.210 nan 0.000 0.429 206 S N 7.557 123.230 115.700 -0.044 0.000 2.448 206 S HA 0.517 4.952 4.470 -0.059 0.000 0.320 206 S C -0.476 174.120 174.600 -0.007 0.000 1.071 206 S CA -0.558 57.610 58.200 -0.053 0.000 1.113 206 S CB 0.635 63.810 63.200 -0.043 0.000 0.972 206 S HN 0.509 nan 8.310 nan 0.000 0.465 207 M N 5.848 125.428 119.600 -0.033 0.000 2.180 207 M HA 0.385 4.830 4.480 -0.059 0.000 0.350 207 M C -1.957 174.434 176.300 0.153 0.000 1.125 207 M CA -0.619 54.715 55.300 0.057 0.000 1.031 207 M CB 1.178 33.788 32.600 0.018 0.000 1.623 207 M HN 0.813 nan 8.290 nan 0.000 0.451 208 Y N 3.386 123.703 120.300 0.028 0.000 2.328 208 Y HA 0.442 4.955 4.550 -0.061 0.000 0.333 208 Y C -0.843 175.075 175.900 0.030 0.000 0.958 208 Y CA -0.946 57.166 58.100 0.019 0.000 1.167 208 Y CB 1.353 39.832 38.460 0.031 0.000 1.151 208 Y HN 0.668 nan 8.280 nan 0.000 0.470 209 S N 5.916 121.428 115.700 -0.313 0.000 2.532 209 S HA 0.830 5.265 4.470 -0.059 0.000 0.318 209 S C -0.826 173.461 174.600 -0.521 0.000 1.083 209 S CA -0.367 57.629 58.200 -0.340 0.000 1.131 209 S CB -0.401 62.705 63.200 -0.157 0.000 0.973 209 S HN 0.892 nan 8.310 nan 0.000 0.468 210 A N 4.318 126.800 122.820 -0.563 0.000 2.290 210 A HA 0.697 4.981 4.320 -0.059 0.000 0.310 210 A C 0.706 178.183 177.584 -0.178 0.000 1.202 210 A CA -0.569 51.223 52.037 -0.408 0.000 0.837 210 A CB 0.499 19.259 19.000 -0.400 0.000 1.139 210 A HN 0.918 nan 8.150 nan 0.000 0.509 211 T N -0.541 113.961 114.554 -0.088 0.000 2.849 211 T HA 0.353 4.668 4.350 -0.059 0.000 0.276 211 T C 0.613 175.273 174.700 -0.067 0.000 0.971 211 T CA -0.415 61.670 62.100 -0.024 0.000 0.949 211 T CB 0.635 69.575 68.868 0.119 0.000 1.093 211 T HN 0.650 nan 8.240 nan 0.000 0.545 212 K N -0.030 120.268 120.400 -0.170 0.000 3.077 212 K HA 0.072 4.356 4.320 -0.059 0.000 0.269 212 K C -0.307 175.901 176.600 -0.652 0.000 0.973 212 K CA 0.429 56.516 56.287 -0.333 0.000 1.162 212 K CB -0.721 31.567 32.500 -0.354 0.000 1.079 212 K HN 0.720 nan 8.250 nan 0.000 0.456 213 Y N -1.390 118.762 120.300 -0.247 0.000 2.441 213 Y HA 0.117 4.632 4.550 -0.058 0.000 0.266 213 Y C 1.838 177.601 175.900 -0.229 0.000 1.093 213 Y CA -0.551 57.341 58.100 -0.347 0.000 1.246 213 Y CB 0.379 38.670 38.460 -0.283 0.000 1.262 213 Y HN 0.107 nan 8.280 nan 0.000 0.518 214 M N 0.855 120.462 119.600 0.012 0.000 2.095 214 M HA 0.023 4.468 4.480 -0.059 0.000 0.257 214 M C 0.684 176.949 176.300 -0.059 0.000 1.089 214 M CA 1.456 56.770 55.300 0.024 0.000 1.138 214 M CB -0.606 32.062 32.600 0.114 0.000 1.303 214 M HN 0.039 nan 8.290 nan 0.000 0.422 215 N N 1.770 120.456 118.700 -0.023 0.000 2.736 215 N HA 0.293 4.998 4.740 -0.059 0.000 0.307 215 N C 0.016 175.356 175.510 -0.283 0.000 1.212 215 N CA 1.209 54.254 53.050 -0.008 0.000 1.158 215 N CB -1.079 37.432 38.487 0.041 0.000 1.460 215 N HN 0.663 nan 8.380 nan 0.000 0.514 216 G N 1.354 109.563 108.800 -0.984 0.000 2.750 216 G HA2 -0.304 3.621 3.960 -0.059 0.000 0.228 216 G HA3 -0.304 3.621 3.960 -0.059 0.000 0.228 216 G C -0.308 174.327 174.900 -0.443 0.000 1.367 216 G CA -0.382 43.970 45.100 -1.247 0.000 0.871 216 G HN 0.685 nan 8.290 nan 0.000 0.560 217 H N 0.884 119.761 119.070 -0.321 0.000 3.319 217 H HA 0.405 4.925 4.556 -0.060 0.000 0.213 217 H C 1.038 176.254 175.328 -0.186 0.000 1.782 217 H CA 0.907 56.842 56.048 -0.188 0.000 1.339 217 H CB -0.735 28.953 29.762 -0.122 0.000 1.651 217 H HN 0.510 nan 8.280 nan 0.000 0.622 218 S N 1.614 117.282 115.700 -0.053 0.000 2.423 218 S HA -0.002 4.433 4.470 -0.059 0.000 0.302 218 S C 0.324 174.901 174.600 -0.038 0.000 1.143 218 S CA -0.727 57.453 58.200 -0.033 0.000 1.080 218 S CB -0.096 63.075 63.200 -0.048 0.000 1.081 218 S HN 0.450 nan 8.310 nan 0.000 0.522 219 D N 4.386 124.783 120.400 -0.005 0.000 2.821 219 D HA -0.000 4.604 4.640 -0.059 0.000 0.224 219 D C -0.354 175.918 176.300 -0.046 0.000 1.071 219 D CA 0.364 54.342 54.000 -0.037 0.000 1.182 219 D CB -0.101 40.684 40.800 -0.025 0.000 1.161 219 D HN 0.213 nan 8.370 nan 0.000 0.449 220 V N 1.532 121.412 119.914 -0.056 0.000 2.357 220 V HA 0.184 4.269 4.120 -0.059 0.000 0.284 220 V C 0.503 176.563 176.094 -0.057 0.000 1.018 220 V CA -0.784 61.491 62.300 -0.042 0.000 0.841 220 V CB 1.999 33.803 31.823 -0.032 0.000 0.991 220 V HN -0.066 nan 8.190 nan 0.000 0.437 221 V N 5.728 125.614 119.914 -0.047 0.000 2.612 221 V HA 0.777 4.862 4.120 -0.059 0.000 0.301 221 V C -0.126 175.944 176.094 -0.041 0.000 1.046 221 V CA -0.526 61.743 62.300 -0.052 0.000 0.946 221 V CB 1.648 33.447 31.823 -0.040 0.000 1.003 221 V HN 0.905 nan 8.190 nan 0.000 0.459 222 M N 2.647 122.213 119.600 -0.056 0.000 2.523 222 M HA 0.654 5.099 4.480 -0.059 0.000 0.287 222 M C -0.767 175.512 176.300 -0.035 0.000 1.160 222 M CA -0.027 55.253 55.300 -0.034 0.000 0.902 222 M CB 2.153 34.727 32.600 -0.042 0.000 1.752 222 M HN 0.770 nan 8.290 nan 0.000 0.504 223 G N 4.287 113.121 108.800 0.057 0.000 2.660 223 G HA2 0.669 4.594 3.960 -0.059 0.000 0.305 223 G HA3 0.669 4.594 3.960 -0.059 0.000 0.305 223 G C -1.770 173.260 174.900 0.216 0.000 1.329 223 G CA -0.479 44.692 45.100 0.119 0.000 1.000 223 G HN 0.721 nan 8.290 nan 0.000 0.514 224 L N 2.716 124.034 121.223 0.159 0.000 2.280 224 L HA 0.491 4.796 4.340 -0.059 0.000 0.287 224 L C -0.431 176.577 176.870 0.229 0.000 1.023 224 L CA -1.001 53.960 54.840 0.201 0.000 0.819 224 L CB 2.065 44.240 42.059 0.194 0.000 1.212 224 L HN 0.146 nan 8.230 nan 0.000 0.420 225 V N 2.420 122.497 119.914 0.272 0.000 2.378 225 V HA 0.436 4.520 4.120 -0.059 0.000 0.288 225 V C -0.011 176.200 176.094 0.196 0.000 1.016 225 V CA -0.274 62.170 62.300 0.240 0.000 0.840 225 V CB 1.631 33.655 31.823 0.334 0.000 0.994 225 V HN 0.774 nan 8.190 nan 0.000 0.431 226 S N 2.976 118.756 115.700 0.132 0.000 2.621 226 S HA 0.906 5.341 4.470 -0.059 0.000 0.302 226 S C -0.675 173.980 174.600 0.092 0.000 1.093 226 S CA -0.571 57.691 58.200 0.104 0.000 1.017 226 S CB 2.243 65.474 63.200 0.051 0.000 1.077 226 S HN 0.708 nan 8.310 nan 0.000 0.517 227 V N 1.487 121.457 119.914 0.092 0.000 3.279 227 V HA 0.416 4.500 4.120 -0.059 0.000 0.281 227 V C -1.222 174.896 176.094 0.040 0.000 1.601 227 V CA -0.614 61.739 62.300 0.088 0.000 1.044 227 V CB 2.312 34.230 31.823 0.159 0.000 1.205 227 V HN 0.908 nan 8.190 nan 0.000 0.464 228 N N 0.669 119.376 118.700 0.011 0.000 2.397 228 N HA 0.110 4.815 4.740 -0.059 0.000 0.190 228 N C 0.634 176.151 175.510 0.012 0.000 1.099 228 N CA 0.703 53.697 53.050 -0.094 0.000 0.876 228 N CB 0.515 38.949 38.487 -0.089 0.000 1.143 228 N HN 0.678 nan 8.380 nan 0.000 0.468 229 C N 2.143 121.510 119.300 0.112 0.000 2.692 229 C HA -0.042 4.383 4.460 -0.059 0.000 0.409 229 C C 2.285 177.442 174.990 0.278 0.000 1.284 229 C CA 0.373 59.484 59.018 0.154 0.000 1.909 229 C CB 0.708 28.531 27.740 0.137 0.000 2.713 229 C HN 0.427 nan 8.230 nan 0.000 0.649 230 E N 1.243 121.582 120.200 0.231 0.000 2.030 230 E HA -0.067 4.248 4.350 -0.059 0.000 0.189 230 E C 2.279 178.994 176.600 0.192 0.000 0.974 230 E CA 2.169 58.732 56.400 0.272 0.000 0.807 230 E CB -0.233 29.573 29.700 0.177 0.000 0.771 230 E HN 0.881 nan 8.360 nan 0.000 0.451 231 S N 0.241 116.015 115.700 0.124 0.000 2.383 231 S HA -0.131 4.304 4.470 -0.059 0.000 0.227 231 S C 2.012 176.662 174.600 0.083 0.000 1.026 231 S CA 0.968 59.212 58.200 0.074 0.000 0.981 231 S CB -0.584 62.646 63.200 0.049 0.000 0.818 231 S HN 0.236 nan 8.310 nan 0.000 0.472 232 L N 2.147 123.443 121.223 0.122 0.000 2.013 232 L HA -0.111 4.194 4.340 -0.059 0.000 0.212 232 L C 2.564 179.530 176.870 0.160 0.000 1.073 232 L CA 2.330 57.249 54.840 0.132 0.000 0.753 232 L CB -1.305 40.841 42.059 0.146 0.000 0.890 232 L HN 0.594 nan 8.230 nan 0.000 0.432 233 H N -0.943 118.186 119.070 0.099 0.000 2.353 233 H HA -0.110 4.410 4.556 -0.060 0.000 0.300 233 H C 2.016 177.337 175.328 -0.012 0.000 1.090 233 H CA 2.089 58.163 56.048 0.043 0.000 1.327 233 H CB -0.076 29.648 29.762 -0.063 0.000 1.383 233 H HN 0.339 nan 8.280 nan 0.000 0.508 234 N N 0.397 118.972 118.700 -0.207 0.000 2.058 234 N HA -0.117 4.588 4.740 -0.059 0.000 0.191 234 N C 2.043 177.495 175.510 -0.097 0.000 1.037 234 N CA 1.566 54.476 53.050 -0.234 0.000 0.848 234 N CB -0.309 38.120 38.487 -0.097 0.000 1.021 234 N HN 0.375 nan 8.380 nan 0.000 0.422 235 R N -0.152 120.340 120.500 -0.013 0.000 2.091 235 R HA -0.038 4.267 4.340 -0.059 0.000 0.238 235 R C 1.786 178.158 176.300 0.119 0.000 1.136 235 R CA 0.758 56.892 56.100 0.057 0.000 0.959 235 R CB -0.415 29.917 30.300 0.052 0.000 0.856 235 R HN 0.110 nan 8.270 nan 0.000 0.437 236 L N 0.617 121.896 121.223 0.093 0.000 2.056 236 L HA -0.118 4.186 4.340 -0.059 0.000 0.207 236 L C 2.360 179.315 176.870 0.142 0.000 1.078 236 L CA 1.643 56.578 54.840 0.159 0.000 0.749 236 L CB -0.618 41.560 42.059 0.199 0.000 0.901 236 L HN -0.011 nan 8.230 nan 0.000 0.433 237 R N -0.976 119.512 120.500 -0.019 0.000 2.073 237 R HA -0.229 4.075 4.340 -0.059 0.000 0.234 237 R C 2.266 178.570 176.300 0.006 0.000 1.134 237 R CA 1.642 57.694 56.100 -0.081 0.000 0.952 237 R CB -1.023 29.104 30.300 -0.289 0.000 0.850 237 R HN 0.262 nan 8.270 nan 0.000 0.433 238 F N 0.659 120.564 119.950 -0.076 0.000 2.065 238 F HA -0.219 4.273 4.527 -0.058 0.000 0.298 238 F C 1.754 177.552 175.800 -0.003 0.000 1.112 238 F CA 1.859 59.832 58.000 -0.045 0.000 1.212 238 F CB -0.511 38.462 39.000 -0.046 0.000 0.975 238 F HN 0.038 nan 8.300 nan 0.000 0.476 239 L N -0.100 121.154 121.223 0.052 0.000 2.012 239 L HA -0.296 4.008 4.340 -0.059 0.000 0.210 239 L C 2.670 179.549 176.870 0.015 0.000 1.073 239 L CA 1.943 56.786 54.840 0.005 0.000 0.748 239 L CB -1.038 41.110 42.059 0.148 0.000 0.891 239 L HN 0.316 nan 8.230 nan 0.000 0.431 240 Q N 0.324 120.200 119.800 0.126 0.000 2.014 240 Q HA -0.253 4.052 4.340 -0.059 0.000 0.207 240 Q C 1.886 177.852 176.000 -0.057 0.000 0.993 240 Q CA 2.122 57.986 55.803 0.102 0.000 0.850 240 Q CB -0.014 28.664 28.738 -0.099 0.000 0.916 240 Q HN 0.530 nan 8.270 nan 0.000 0.417 241 N N -0.384 118.232 118.700 -0.140 0.000 2.457 241 N HA -0.034 4.670 4.740 -0.059 0.000 0.180 241 N C 1.612 176.978 175.510 -0.240 0.000 1.050 241 N CA 0.965 53.912 53.050 -0.172 0.000 0.906 241 N CB 0.100 38.492 38.487 -0.159 0.000 0.968 241 N HN 0.142 nan 8.380 nan 0.000 0.445 242 S N 0.634 116.108 115.700 -0.377 0.000 2.406 242 S HA 0.183 4.618 4.470 -0.059 0.000 0.224 242 S C 2.005 176.476 174.600 -0.215 0.000 1.030 242 S CA 0.359 58.303 58.200 -0.427 0.000 0.958 242 S CB 0.199 62.934 63.200 -0.774 0.000 0.811 242 S HN 0.218 nan 8.310 nan 0.000 0.489 243 L N 0.270 121.411 121.223 -0.138 0.000 2.354 243 L HA 0.291 4.595 4.340 -0.059 0.000 0.212 243 L C 1.704 178.569 176.870 -0.008 0.000 1.091 243 L CA 0.513 55.321 54.840 -0.052 0.000 0.828 243 L CB -0.560 41.494 42.059 -0.008 0.000 0.973 243 L HN 0.488 nan 8.230 nan 0.000 0.461 244 G N 0.739 109.535 108.800 -0.006 0.000 2.147 244 G HA2 -0.284 3.640 3.960 -0.059 0.000 0.244 244 G HA3 -0.284 3.640 3.960 -0.059 0.000 0.244 244 G C 0.493 175.420 174.900 0.045 0.000 1.005 244 G CA 0.154 45.256 45.100 0.004 0.000 0.713 244 G HN 0.453 nan 8.290 nan 0.000 0.515 245 A N 0.030 122.917 122.820 0.112 0.000 3.135 245 A HA 0.669 4.954 4.320 -0.059 0.000 0.253 245 A C 0.735 178.420 177.584 0.168 0.000 1.638 245 A CA 0.298 52.430 52.037 0.158 0.000 1.295 245 A CB 0.143 19.276 19.000 0.222 0.000 1.106 245 A HN 0.937 nan 8.150 nan 0.000 0.648 246 V N 1.103 121.048 119.914 0.053 0.000 2.850 246 V HA 0.377 4.462 4.120 -0.059 0.000 0.315 246 V C -2.173 173.915 176.094 -0.010 0.000 1.064 246 V CA -1.620 60.667 62.300 -0.021 0.000 0.979 246 V CB 1.898 33.680 31.823 -0.069 0.000 1.039 246 V HN 0.483 nan 8.190 nan 0.000 0.452 247 P HA 0.300 nan 4.420 nan 0.000 0.276 247 P C -0.799 176.493 177.300 -0.013 0.000 1.244 247 P CA -0.292 62.800 63.100 -0.013 0.000 0.801 247 P CB 0.701 32.389 31.700 -0.020 0.000 1.006 248 S N 1.490 117.189 115.700 -0.002 0.000 2.632 248 S HA 0.327 4.762 4.470 -0.059 0.000 0.271 248 S C -1.761 172.846 174.600 0.011 0.000 1.260 248 S CA -1.070 57.130 58.200 0.001 0.000 1.010 248 S CB 0.456 63.658 63.200 0.004 0.000 0.965 248 S HN 0.176 nan 8.310 nan 0.000 0.534 249 P HA -0.118 nan 4.420 nan 0.000 0.217 249 P C 1.407 178.745 177.300 0.063 0.000 1.148 249 P CA 0.935 64.052 63.100 0.027 0.000 0.828 249 P CB -0.020 31.685 31.700 0.007 0.000 0.783 250 I N -0.072 120.528 120.570 0.050 0.000 2.142 250 I HA -0.216 3.918 4.170 -0.059 0.000 0.240 250 I C 1.809 177.989 176.117 0.105 0.000 1.078 250 I CA 1.814 63.164 61.300 0.083 0.000 1.343 250 I CB -1.501 36.526 38.000 0.045 0.000 1.046 250 I HN 0.062 nan 8.210 nan 0.000 0.405 251 D N 0.776 121.208 120.400 0.054 0.000 2.106 251 D HA -0.205 4.400 4.640 -0.059 0.000 0.191 251 D C 2.340 178.660 176.300 0.033 0.000 0.997 251 D CA 1.631 55.651 54.000 0.033 0.000 0.834 251 D CB -0.299 40.508 40.800 0.012 0.000 0.956 251 D HN 0.346 nan 8.370 nan 0.000 0.448 252 C N 0.444 119.768 119.300 0.041 0.000 2.413 252 C HA -0.197 4.228 4.460 -0.059 0.000 0.276 252 C C 2.576 177.591 174.990 0.041 0.000 1.248 252 C CA 0.268 59.306 59.018 0.032 0.000 1.742 252 C CB -1.283 26.478 27.740 0.035 0.000 2.017 252 C HN 0.379 nan 8.230 nan 0.000 0.481 253 Y N 1.055 121.350 120.300 -0.008 0.000 2.114 253 Y HA -0.132 4.418 4.550 -0.000 0.000 0.284 253 Y C 2.177 178.077 175.900 -0.001 0.000 1.143 253 Y CA 1.466 59.563 58.100 -0.005 0.000 1.135 253 Y CB -0.597 37.859 38.460 -0.006 0.000 0.980 253 Y HN 0.109 nan 8.280 nan 0.000 0.499 254 L N -0.188 120.999 121.223 -0.061 0.000 2.012 254 L HA -0.242 4.062 4.340 -0.059 0.000 0.210 254 L C 2.952 179.739 176.870 -0.138 0.000 1.073 254 L CA 1.840 56.612 54.840 -0.114 0.000 0.748 254 L CB -1.705 40.364 42.059 0.015 0.000 0.891 254 L HN 0.571 nan 8.230 nan 0.000 0.431 255 C N -0.349 118.903 119.300 -0.081 0.000 2.413 255 C HA -0.218 4.206 4.460 -0.059 0.000 0.276 255 C C 2.799 177.743 174.990 -0.077 0.000 1.236 255 C CA 1.468 60.455 59.018 -0.052 0.000 1.735 255 C CB -1.075 26.652 27.740 -0.022 0.000 2.031 255 C HN 0.703 nan 8.230 nan 0.000 0.474 256 N N -0.487 118.139 118.700 -0.122 0.000 2.104 256 N HA -0.225 4.479 4.740 -0.059 0.000 0.190 256 N C 2.051 177.448 175.510 -0.188 0.000 1.024 256 N CA 1.327 54.296 53.050 -0.136 0.000 0.853 256 N CB -0.235 38.169 38.487 -0.139 0.000 1.008 256 N HN 0.489 nan 8.380 nan 0.000 0.424 257 R N 0.286 120.594 120.500 -0.320 0.000 2.091 257 R HA -0.055 4.249 4.340 -0.059 0.000 0.238 257 R C 2.085 178.302 176.300 -0.139 0.000 1.136 257 R CA 1.914 57.834 56.100 -0.301 0.000 0.959 257 R CB -0.954 29.090 30.300 -0.427 0.000 0.856 257 R HN 0.303 nan 8.270 nan 0.000 0.437 258 G N -0.144 108.600 108.800 -0.094 0.000 2.448 258 G HA2 -0.159 3.766 3.960 -0.059 0.000 0.218 258 G HA3 -0.159 3.766 3.960 -0.059 0.000 0.218 258 G C 1.131 176.031 174.900 -0.001 0.000 1.135 258 G CA 0.405 45.492 45.100 -0.022 0.000 0.784 258 G HN 0.233 nan 8.290 nan 0.000 0.543 259 L N 0.910 122.126 121.223 -0.011 0.000 2.079 259 L HA -0.037 4.268 4.340 -0.059 0.000 0.210 259 L C 2.699 179.571 176.870 0.003 0.000 1.081 259 L CA 1.289 56.134 54.840 0.008 0.000 0.752 259 L CB -0.396 41.648 42.059 -0.024 0.000 0.896 259 L HN 0.098 nan 8.230 nan 0.000 0.433 260 K N -0.645 119.738 120.400 -0.028 0.000 2.173 260 K HA -0.180 4.105 4.320 -0.059 0.000 0.207 260 K C 1.654 178.268 176.600 0.023 0.000 1.046 260 K CA 1.930 58.210 56.287 -0.012 0.000 0.929 260 K CB -1.020 31.452 32.500 -0.047 0.000 0.720 260 K HN 0.589 nan 8.250 nan 0.000 0.453 261 T N -1.808 112.713 114.554 -0.055 0.000 3.092 261 T HA 0.135 4.449 4.350 -0.059 0.000 0.258 261 T C 1.555 176.097 174.700 -0.264 0.000 1.031 261 T CA -0.318 61.650 62.100 -0.219 0.000 0.925 261 T CB 0.068 68.841 68.868 -0.158 0.000 1.036 261 T HN -0.060 nan 8.240 nan 0.000 0.544 262 L N 2.973 124.148 121.223 -0.079 0.000 2.043 262 L HA -0.154 4.151 4.340 -0.059 0.000 0.212 262 L C 2.367 179.058 176.870 -0.298 0.000 1.075 262 L CA 2.444 57.249 54.840 -0.058 0.000 0.752 262 L CB -0.916 41.214 42.059 0.118 0.000 0.891 262 L HN 0.694 nan 8.230 nan 0.000 0.432 263 H N -2.087 116.783 119.070 -0.333 0.000 2.321 263 H HA -0.089 4.431 4.556 -0.061 0.000 0.300 263 H C 1.983 176.957 175.328 -0.590 0.000 1.087 263 H CA 1.856 57.390 56.048 -0.857 0.000 1.319 263 H CB -1.367 28.166 29.762 -0.381 0.000 1.379 263 H HN 0.234 nan 8.280 nan 0.000 0.501 264 V N -0.716 118.700 119.914 -0.830 0.000 2.548 264 V HA -0.076 4.008 4.120 -0.059 0.000 0.249 264 V C 2.394 178.306 176.094 -0.304 0.000 1.055 264 V CA 1.567 63.596 62.300 -0.452 0.000 1.065 264 V CB -0.574 30.986 31.823 -0.438 0.000 0.681 264 V HN 0.258 nan 8.190 nan 0.000 0.462 265 R N -0.709 119.614 120.500 -0.295 0.000 2.062 265 R HA 0.031 4.336 4.340 -0.059 0.000 0.231 265 R C 2.461 178.728 176.300 -0.055 0.000 1.136 265 R CA 1.825 57.819 56.100 -0.177 0.000 0.948 265 R CB -0.394 29.883 30.300 -0.039 0.000 0.845 265 R HN 0.370 nan 8.270 nan 0.000 0.430 266 M N 0.816 120.386 119.600 -0.050 0.000 2.213 266 M HA -0.135 4.310 4.480 -0.059 0.000 0.263 266 M C 1.836 178.312 176.300 0.295 0.000 1.062 266 M CA 1.446 56.809 55.300 0.105 0.000 1.105 266 M CB -0.705 31.695 32.600 -0.333 0.000 1.385 266 M HN 0.054 nan 8.290 nan 0.000 0.417 267 E N 0.255 120.522 120.200 0.112 0.000 2.110 267 E HA -0.190 4.125 4.350 -0.059 0.000 0.193 267 E C 1.997 178.762 176.600 0.274 0.000 0.988 267 E CA 1.137 57.732 56.400 0.326 0.000 0.804 267 E CB -0.216 29.580 29.700 0.160 0.000 0.745 267 E HN 0.316 nan 8.360 nan 0.000 0.458 268 K N 0.227 120.685 120.400 0.096 0.000 2.155 268 K HA -0.103 4.181 4.320 -0.059 0.000 0.203 268 K C 1.920 178.577 176.600 0.095 0.000 1.052 268 K CA 1.086 57.385 56.287 0.021 0.000 0.948 268 K CB -0.221 32.204 32.500 -0.125 0.000 0.728 268 K HN 0.151 nan 8.250 nan 0.000 0.448 269 H N -0.951 118.235 119.070 0.192 0.000 2.387 269 H HA -0.108 4.412 4.556 -0.060 0.000 0.299 269 H C 1.666 177.188 175.328 0.323 0.000 1.090 269 H CA 1.516 57.702 56.048 0.230 0.000 1.332 269 H CB -0.169 29.755 29.762 0.269 0.000 1.386 269 H HN 0.209 nan 8.280 nan 0.000 0.516 270 F N 1.946 122.094 119.950 0.331 0.000 2.163 270 F HA -0.053 4.438 4.527 -0.059 0.000 0.297 270 F C 2.185 178.080 175.800 0.159 0.000 1.094 270 F CA 1.133 59.273 58.000 0.232 0.000 1.290 270 F CB -0.189 38.935 39.000 0.207 0.000 1.017 270 F HN -0.092 nan 8.300 nan 0.000 0.483 271 K N -0.046 120.366 120.400 0.021 0.000 2.057 271 K HA -0.174 4.111 4.320 -0.059 0.000 0.207 271 K C 1.792 178.360 176.600 -0.053 0.000 1.049 271 K CA 1.498 57.706 56.287 -0.132 0.000 0.931 271 K CB -0.249 32.213 32.500 -0.063 0.000 0.714 271 K HN 0.198 nan 8.250 nan 0.000 0.440 272 N N 0.207 118.922 118.700 0.025 0.000 2.216 272 N HA -0.086 4.618 4.740 -0.059 0.000 0.183 272 N C 1.783 177.309 175.510 0.027 0.000 1.017 272 N CA 1.213 54.277 53.050 0.023 0.000 0.861 272 N CB -0.563 37.947 38.487 0.038 0.000 0.986 272 N HN 0.277 nan 8.380 nan 0.000 0.428 273 G N 0.796 109.645 108.800 0.082 0.000 2.433 273 G HA2 -0.260 3.665 3.960 -0.059 0.000 0.216 273 G HA3 -0.260 3.665 3.960 -0.059 0.000 0.216 273 G C 1.598 176.320 174.900 -0.297 0.000 1.186 273 G CA 1.005 46.075 45.100 -0.050 0.000 0.779 273 G HN 0.174 nan 8.290 nan 0.000 0.543 274 M N 1.533 121.096 119.600 -0.061 0.000 2.073 274 M HA -0.002 4.443 4.480 -0.059 0.000 0.258 274 M C 2.766 179.036 176.300 -0.049 0.000 1.070 274 M CA 1.909 57.216 55.300 0.012 0.000 1.103 274 M CB -0.654 31.903 32.600 -0.071 0.000 1.321 274 M HN 0.267 nan 8.290 nan 0.000 0.405 275 A N -1.061 121.730 122.820 -0.047 0.000 1.873 275 A HA -0.172 4.113 4.320 -0.059 0.000 0.218 275 A C 2.218 179.810 177.584 0.012 0.000 1.193 275 A CA 2.374 54.404 52.037 -0.012 0.000 0.629 275 A CB -1.440 17.548 19.000 -0.021 0.000 0.826 275 A HN 0.407 nan 8.150 nan 0.000 0.447 276 V N -0.227 119.675 119.914 -0.019 0.000 2.287 276 V HA -0.270 3.814 4.120 -0.059 0.000 0.248 276 V C 3.075 179.168 176.094 -0.002 0.000 1.053 276 V CA 2.081 64.388 62.300 0.010 0.000 1.027 276 V CB -1.261 30.584 31.823 0.038 0.000 0.646 276 V HN 0.654 nan 8.190 nan 0.000 0.447 277 A N -1.180 121.562 122.820 -0.129 0.000 1.940 277 A HA -0.307 3.977 4.320 -0.059 0.000 0.219 277 A C 2.169 179.761 177.584 0.014 0.000 1.176 277 A CA 2.146 54.121 52.037 -0.103 0.000 0.631 277 A CB -0.442 18.399 19.000 -0.265 0.000 0.814 277 A HN 0.639 nan 8.150 nan 0.000 0.446 278 Q N -1.839 117.984 119.800 0.039 0.000 1.994 278 Q HA -0.096 4.209 4.340 -0.059 0.000 0.198 278 Q C 1.919 177.942 176.000 0.038 0.000 0.976 278 Q CA 1.527 57.358 55.803 0.047 0.000 0.828 278 Q CB -0.335 28.435 28.738 0.053 0.000 0.894 278 Q HN 0.716 nan 8.270 nan 0.000 0.432 279 F N 1.349 121.259 119.950 -0.066 0.000 2.085 279 F HA -0.320 4.172 4.527 -0.059 0.000 0.299 279 F C 1.719 177.448 175.800 -0.119 0.000 1.096 279 F CA 1.551 59.504 58.000 -0.077 0.000 1.227 279 F CB -0.222 38.739 39.000 -0.065 0.000 0.983 279 F HN 0.008 nan 8.300 nan 0.000 0.482 280 L N 0.098 121.304 121.223 -0.029 0.000 1.976 280 L HA -0.250 4.055 4.340 -0.059 0.000 0.209 280 L C 2.533 179.260 176.870 -0.240 0.000 1.071 280 L CA 2.102 56.800 54.840 -0.237 0.000 0.746 280 L CB -0.983 40.894 42.059 -0.304 0.000 0.890 280 L HN 0.230 nan 8.230 nan 0.000 0.432 281 E N -0.272 119.855 120.200 -0.122 0.000 2.267 281 E HA -0.180 4.134 4.350 -0.059 0.000 0.197 281 E C 1.646 178.168 176.600 -0.131 0.000 0.998 281 E CA 1.148 57.501 56.400 -0.078 0.000 0.830 281 E CB 0.168 29.861 29.700 -0.011 0.000 0.751 281 E HN 0.338 nan 8.360 nan 0.000 0.491 282 S N 0.167 115.748 115.700 -0.200 0.000 2.556 282 S HA 0.067 4.502 4.470 -0.059 0.000 0.216 282 S C 0.207 174.606 174.600 -0.336 0.000 0.970 282 S CA -0.468 57.595 58.200 -0.228 0.000 0.912 282 S CB 0.093 63.172 63.200 -0.201 0.000 0.790 282 S HN 0.231 nan 8.310 nan 0.000 0.504 283 N N 2.176 120.632 118.700 -0.406 0.000 2.455 283 N HA 0.183 4.888 4.740 -0.059 0.000 0.280 283 N C -2.395 172.900 175.510 -0.359 0.000 1.055 283 N CA -1.730 51.045 53.050 -0.459 0.000 0.961 283 N CB 1.616 39.784 38.487 -0.533 0.000 1.121 283 N HN -0.127 nan 8.380 nan 0.000 0.476 284 P HA -0.066 nan 4.420 nan 0.000 0.221 284 P C 0.126 177.089 177.300 -0.560 0.000 1.145 284 P CA 1.307 64.026 63.100 -0.634 0.000 0.795 284 P CB 0.016 31.136 31.700 -0.968 0.000 0.775 285 W N -1.481 119.748 121.300 -0.119 0.000 3.330 285 W HA 0.236 4.860 4.660 -0.059 0.000 0.348 285 W C -0.335 176.173 176.519 -0.018 0.000 1.205 285 W CA -0.501 56.802 57.345 -0.070 0.000 1.841 285 W CB 0.433 29.933 29.460 0.067 0.000 1.084 285 W HN -0.367 nan 8.180 nan 0.000 0.665 286 V N 1.454 121.430 119.914 0.103 0.000 2.350 286 V HA 0.136 4.221 4.120 -0.059 0.000 0.285 286 V C 1.045 177.203 176.094 0.108 0.000 1.014 286 V CA -0.696 61.672 62.300 0.113 0.000 0.831 286 V CB 1.547 33.346 31.823 -0.041 0.000 1.000 286 V HN -0.026 nan 8.190 nan 0.000 0.433 287 E N 2.956 123.260 120.200 0.174 0.000 2.031 287 E HA -0.074 4.241 4.350 -0.059 0.000 0.193 287 E C 0.690 177.343 176.600 0.089 0.000 0.994 287 E CA 1.240 57.706 56.400 0.109 0.000 0.800 287 E CB 0.322 30.085 29.700 0.106 0.000 0.752 287 E HN 0.675 nan 8.360 nan 0.000 0.447 288 K N -1.074 119.443 120.400 0.196 0.000 2.556 288 K HA 0.388 4.672 4.320 -0.059 0.000 0.274 288 K C -1.642 175.159 176.600 0.335 0.000 0.966 288 K CA -0.483 55.917 56.287 0.188 0.000 0.865 288 K CB 2.095 34.634 32.500 0.065 0.000 1.444 288 K HN -0.196 nan 8.250 nan 0.000 0.433 289 V N 3.450 123.515 119.914 0.251 0.000 2.823 289 V HA 0.575 4.659 4.120 -0.059 0.000 0.312 289 V C -0.814 175.453 176.094 0.288 0.000 1.072 289 V CA -0.778 61.691 62.300 0.282 0.000 0.937 289 V CB 1.843 33.780 31.823 0.190 0.000 1.013 289 V HN 0.626 nan 8.190 nan 0.000 0.430 290 I N 4.479 125.245 120.570 0.328 0.000 2.476 290 I HA 0.437 4.571 4.170 -0.059 0.000 0.281 290 I C -1.678 174.693 176.117 0.423 0.000 1.040 290 I CA -0.472 61.050 61.300 0.370 0.000 1.094 290 I CB 1.360 39.553 38.000 0.321 0.000 1.219 290 I HN 0.609 nan 8.210 nan 0.000 0.450 291 Y N 8.398 128.852 120.300 0.257 0.000 2.307 291 Y HA 0.413 4.927 4.550 -0.060 0.000 0.323 291 Y C -2.390 173.531 175.900 0.036 0.000 1.100 291 Y CA -2.194 55.987 58.100 0.135 0.000 1.140 291 Y CB 2.200 40.748 38.460 0.148 0.000 1.159 291 Y HN 0.291 nan 8.280 nan 0.000 0.436 292 P HA -0.142 nan 4.420 nan 0.000 0.221 292 P C 1.292 178.415 177.300 -0.295 0.000 1.141 292 P CA 2.281 64.966 63.100 -0.691 0.000 0.794 292 P CB 0.275 31.622 31.700 -0.588 0.000 0.764 293 G N -1.777 106.663 108.800 -0.599 0.000 2.623 293 G HA2 0.015 3.940 3.960 -0.059 0.000 0.214 293 G HA3 0.015 3.940 3.960 -0.059 0.000 0.214 293 G C 0.439 175.536 174.900 0.328 0.000 1.138 293 G CA 0.025 45.157 45.100 0.054 0.000 0.794 293 G HN 0.217 nan 8.290 nan 0.000 0.535 294 L N 0.807 122.147 121.223 0.194 0.000 2.379 294 L HA 0.280 4.584 4.340 -0.059 0.000 0.269 294 L C -1.015 175.583 176.870 -0.453 0.000 1.084 294 L CA -2.018 52.831 54.840 0.015 0.000 0.802 294 L CB 2.009 44.153 42.059 0.143 0.000 1.175 294 L HN -0.106 nan 8.230 nan 0.000 0.448 295 P HA -0.093 nan 4.420 nan 0.000 0.229 295 P C 1.223 178.396 177.300 -0.211 0.000 1.160 295 P CA 0.807 63.425 63.100 -0.804 0.000 0.777 295 P CB 0.259 31.708 31.700 -0.417 0.000 0.814 296 S N -1.546 114.098 115.700 -0.094 0.000 2.447 296 S HA -0.150 4.284 4.470 -0.059 0.000 0.233 296 S C 1.022 175.656 174.600 0.056 0.000 1.006 296 S CA 0.115 58.314 58.200 -0.001 0.000 0.957 296 S CB -1.631 61.581 63.200 0.020 0.000 0.773 296 S HN 0.235 nan 8.310 nan 0.000 0.507 297 H N 4.285 123.367 119.070 0.019 0.000 2.928 297 H HA 0.183 4.704 4.556 -0.059 0.000 0.338 297 H C -1.431 173.940 175.328 0.071 0.000 1.047 297 H CA -0.824 55.267 56.048 0.071 0.000 1.435 297 H CB 0.867 30.692 29.762 0.105 0.000 1.428 297 H HN 0.047 nan 8.280 nan 0.000 0.590 298 P HA -0.099 nan 4.420 nan 0.000 0.239 298 P C -0.142 177.143 177.300 -0.024 0.000 1.184 298 P CA 1.000 64.003 63.100 -0.163 0.000 0.760 298 P CB 0.433 32.007 31.700 -0.210 0.000 0.884 299 Q N -2.670 117.236 119.800 0.176 0.000 2.064 299 Q HA 0.078 4.382 4.340 -0.059 0.000 0.213 299 Q C 1.313 177.470 176.000 0.262 0.000 0.779 299 Q CA -0.165 55.791 55.803 0.255 0.000 1.032 299 Q CB -0.259 28.641 28.738 0.270 0.000 1.203 299 Q HN 0.157 nan 8.270 nan 0.000 0.457 300 H N 1.446 120.632 119.070 0.193 0.000 2.431 300 H HA -0.172 4.349 4.556 -0.059 0.000 0.297 300 H C 1.370 176.664 175.328 -0.057 0.000 1.115 300 H CA 2.008 58.082 56.048 0.044 0.000 1.277 300 H CB 0.602 30.387 29.762 0.038 0.000 1.372 300 H HN 0.150 nan 8.280 nan 0.000 0.516 301 E N -0.116 120.047 120.200 -0.062 0.000 2.230 301 E HA -0.067 4.248 4.350 -0.059 0.000 0.192 301 E C 2.436 178.955 176.600 -0.135 0.000 0.987 301 E CA 0.366 56.677 56.400 -0.148 0.000 0.841 301 E CB -0.156 29.512 29.700 -0.053 0.000 0.783 301 E HN 0.529 nan 8.360 nan 0.000 0.481 302 L N 0.577 121.760 121.223 -0.066 0.000 2.131 302 L HA -0.098 4.207 4.340 -0.059 0.000 0.206 302 L C 2.192 179.015 176.870 -0.079 0.000 1.087 302 L CA 0.632 55.443 54.840 -0.048 0.000 0.767 302 L CB -0.010 42.051 42.059 0.004 0.000 0.917 302 L HN -0.058 nan 8.230 nan 0.000 0.441 303 V N 0.319 120.171 119.914 -0.103 0.000 2.332 303 V HA -0.316 3.769 4.120 -0.059 0.000 0.248 303 V C 2.401 178.404 176.094 -0.151 0.000 1.055 303 V CA 1.890 64.123 62.300 -0.111 0.000 1.038 303 V CB -0.585 31.165 31.823 -0.121 0.000 0.651 303 V HN 0.433 nan 8.190 nan 0.000 0.450 304 K N 0.271 120.441 120.400 -0.383 0.000 2.362 304 K HA -0.098 4.187 4.320 -0.059 0.000 0.200 304 K C 1.778 178.243 176.600 -0.224 0.000 1.046 304 K CA 0.986 56.982 56.287 -0.484 0.000 0.952 304 K CB -0.092 31.973 32.500 -0.725 0.000 0.753 304 K HN 0.601 nan 8.250 nan 0.000 0.466 305 R N -0.127 120.279 120.500 -0.155 0.000 2.507 305 R HA 0.097 4.401 4.340 -0.059 0.000 0.298 305 R C 1.353 177.619 176.300 -0.056 0.000 0.999 305 R CA 0.086 56.128 56.100 -0.097 0.000 1.082 305 R CB 0.234 30.482 30.300 -0.086 0.000 1.246 305 R HN 0.101 nan 8.270 nan 0.000 0.553 306 Q N -0.228 119.548 119.800 -0.041 0.000 2.237 306 Q HA 0.187 4.492 4.340 -0.059 0.000 0.254 306 Q C -0.513 175.501 176.000 0.023 0.000 0.771 306 Q CA 0.042 55.841 55.803 -0.007 0.000 0.958 306 Q CB 1.136 29.868 28.738 -0.011 0.000 1.202 306 Q HN 0.371 nan 8.270 nan 0.000 0.492 307 C N 0.234 119.540 119.300 0.010 0.000 2.630 307 C HA 0.586 5.011 4.460 -0.059 0.000 0.346 307 C C 1.200 176.137 174.990 -0.089 0.000 1.245 307 C CA -0.053 58.957 59.018 -0.013 0.000 1.804 307 C CB 1.443 29.142 27.740 -0.069 0.000 2.279 307 C HN 0.525 nan 8.230 nan 0.000 0.498 308 T N -2.256 112.140 114.554 -0.262 0.000 3.085 308 T HA 0.553 4.867 4.350 -0.059 0.000 0.264 308 T C 0.416 174.672 174.700 -0.739 0.000 1.019 308 T CA 0.528 62.321 62.100 -0.512 0.000 0.910 308 T CB -0.071 68.299 68.868 -0.830 0.000 1.059 308 T HN 1.599 nan 8.240 nan 0.000 0.542 309 G N -0.456 107.679 108.800 -1.108 0.000 2.333 309 G HA2 0.433 4.357 3.960 -0.059 0.000 0.288 309 G HA3 0.433 4.357 3.960 -0.059 0.000 0.288 309 G C -1.715 171.819 174.900 -2.277 0.000 1.286 309 G CA -0.311 43.446 45.100 -2.238 0.000 0.865 309 G HN 0.430 nan 8.290 nan 0.000 0.506 310 C N -0.641 116.965 119.300 -2.823 0.000 2.889 310 C HA 0.868 5.292 4.460 -0.059 0.000 0.307 310 C C 0.935 175.513 174.990 -0.686 0.000 1.251 310 C CA -0.322 57.880 59.018 -1.359 0.000 1.593 310 C CB 1.318 28.572 27.740 -0.811 0.000 2.104 310 C HN 1.013 nan 8.230 nan 0.000 0.476 311 T N 0.649 115.150 114.554 -0.089 0.000 2.689 311 T HA 0.342 4.656 4.350 -0.059 0.000 0.308 311 T C 1.276 176.185 174.700 0.349 0.000 1.021 311 T CA 0.259 62.495 62.100 0.227 0.000 0.973 311 T CB 0.205 69.191 68.868 0.197 0.000 1.113 311 T HN 0.981 nan 8.240 nan 0.000 0.522 312 G N -0.140 108.818 108.800 0.264 0.000 3.284 312 G HA2 0.227 4.152 3.960 -0.059 0.000 0.236 312 G HA3 0.227 4.152 3.960 -0.059 0.000 0.236 312 G C 0.324 175.354 174.900 0.218 0.000 1.158 312 G CA -0.342 44.920 45.100 0.270 0.000 0.774 312 G HN 0.626 nan 8.290 nan 0.000 0.545 313 M N 1.840 121.586 119.600 0.243 0.000 2.193 313 M HA 0.479 4.924 4.480 -0.059 0.000 0.342 313 M C -1.340 175.126 176.300 0.277 0.000 1.413 313 M CA 0.012 55.435 55.300 0.204 0.000 1.191 313 M CB 0.722 33.408 32.600 0.143 0.000 1.633 313 M HN -0.185 nan 8.290 nan 0.000 0.458 314 V N 4.819 124.852 119.914 0.197 0.000 2.448 314 V HA 0.515 4.599 4.120 -0.059 0.000 0.295 314 V C -0.028 176.188 176.094 0.204 0.000 1.025 314 V CA -0.567 61.846 62.300 0.189 0.000 0.859 314 V CB 2.018 33.856 31.823 0.025 0.000 0.988 314 V HN 0.858 nan 8.190 nan 0.000 0.431 315 T N 5.675 120.355 114.554 0.209 0.000 2.918 315 T HA 0.863 5.178 4.350 -0.059 0.000 0.286 315 T C -0.778 174.044 174.700 0.203 0.000 1.026 315 T CA -0.296 61.866 62.100 0.103 0.000 1.031 315 T CB 1.405 70.287 68.868 0.024 0.000 1.046 315 T HN 0.692 nan 8.240 nan 0.000 0.479 316 F N -0.013 119.868 119.950 -0.116 0.000 2.725 316 F HA 0.627 5.118 4.527 -0.059 0.000 0.309 316 F C -2.510 173.168 175.800 -0.203 0.000 1.132 316 F CA -1.695 56.267 58.000 -0.063 0.000 0.957 316 F CB 0.743 39.736 39.000 -0.011 0.000 1.286 316 F HN 0.443 nan 8.300 nan 0.000 0.440 317 Y N 3.989 124.366 120.300 0.128 0.000 2.330 317 Y HA 0.573 5.088 4.550 -0.059 0.000 0.336 317 Y C 0.130 176.139 175.900 0.182 0.000 1.036 317 Y CA -1.000 57.103 58.100 0.005 0.000 1.125 317 Y CB 1.615 40.091 38.460 0.026 0.000 1.194 317 Y HN 0.812 nan 8.280 nan 0.000 0.469 318 I N 4.036 124.718 120.570 0.187 0.000 2.365 318 I HA 0.250 4.384 4.170 -0.059 0.000 0.291 318 I C -0.294 175.987 176.117 0.274 0.000 1.004 318 I CA -0.640 60.819 61.300 0.265 0.000 1.311 318 I CB 0.391 38.464 38.000 0.120 0.000 1.401 318 I HN 0.525 nan 8.210 nan 0.000 0.491 319 K N 6.267 126.856 120.400 0.315 0.000 2.453 319 K HA 0.356 4.640 4.320 -0.059 0.000 0.280 319 K C 0.315 177.154 176.600 0.399 0.000 1.045 319 K CA 0.977 57.438 56.287 0.290 0.000 1.059 319 K CB 0.241 32.895 32.500 0.257 0.000 0.901 319 K HN 0.974 nan 8.250 nan 0.000 0.475 320 G N 1.893 110.884 108.800 0.318 0.000 2.225 320 G HA2 -0.147 3.778 3.960 -0.059 0.000 0.203 320 G HA3 -0.147 3.778 3.960 -0.059 0.000 0.203 320 G C -0.758 174.202 174.900 0.100 0.000 1.335 320 G CA -0.395 44.937 45.100 0.386 0.000 1.183 320 G HN 0.581 nan 8.290 nan 0.000 0.488 321 T N -0.964 113.510 114.554 -0.134 0.000 2.910 321 T HA 0.573 4.888 4.350 -0.059 0.000 0.287 321 T C 1.245 175.890 174.700 -0.092 0.000 1.050 321 T CA 0.186 62.201 62.100 -0.141 0.000 1.011 321 T CB 1.724 70.457 68.868 -0.225 0.000 1.195 321 T HN 1.573 nan 8.240 nan 0.000 0.540 322 L N 0.340 121.528 121.223 -0.060 0.000 2.351 322 L HA -0.075 4.230 4.340 -0.059 0.000 0.220 322 L C 2.398 179.250 176.870 -0.030 0.000 1.127 322 L CA 1.733 56.555 54.840 -0.031 0.000 0.786 322 L CB -0.874 41.168 42.059 -0.029 0.000 0.914 322 L HN 0.849 nan 8.230 nan 0.000 0.443 323 Q N -1.672 118.078 119.800 -0.083 0.000 2.245 323 Q HA -0.160 4.145 4.340 -0.059 0.000 0.201 323 Q C 1.753 177.778 176.000 0.043 0.000 0.955 323 Q CA 1.319 57.089 55.803 -0.055 0.000 0.870 323 Q CB -0.064 28.606 28.738 -0.113 0.000 0.945 323 Q HN 0.765 nan 8.270 nan 0.000 0.461 324 H N -1.333 117.719 119.070 -0.030 0.000 2.431 324 H HA 0.125 4.645 4.556 -0.059 0.000 0.295 324 H C 1.982 177.300 175.328 -0.018 0.000 1.038 324 H CA 0.426 56.425 56.048 -0.082 0.000 1.360 324 H CB 0.339 30.049 29.762 -0.088 0.000 1.433 324 H HN 0.338 nan 8.280 nan 0.000 0.536 325 A N 1.292 124.199 122.820 0.145 0.000 1.972 325 A HA -0.172 4.113 4.320 -0.059 0.000 0.219 325 A C 2.078 179.751 177.584 0.149 0.000 1.169 325 A CA 1.306 53.429 52.037 0.144 0.000 0.635 325 A CB -0.108 18.923 19.000 0.051 0.000 0.810 325 A HN 0.308 nan 8.150 nan 0.000 0.446 326 E N 0.139 120.387 120.200 0.080 0.000 2.017 326 E HA -0.168 4.147 4.350 -0.059 0.000 0.193 326 E C 2.111 178.732 176.600 0.035 0.000 0.997 326 E CA 1.206 57.630 56.400 0.041 0.000 0.804 326 E CB -0.445 29.267 29.700 0.021 0.000 0.757 326 E HN 0.535 nan 8.360 nan 0.000 0.448 327 I N 1.102 121.697 120.570 0.042 0.000 2.118 327 I HA -0.276 3.859 4.170 -0.059 0.000 0.241 327 I C 2.438 178.569 176.117 0.025 0.000 1.070 327 I CA 1.116 62.421 61.300 0.008 0.000 1.327 327 I CB -1.418 36.561 38.000 -0.035 0.000 1.034 327 I HN 0.049 nan 8.210 nan 0.000 0.405 328 F N 2.065 121.970 119.950 -0.075 0.000 2.011 328 F HA -0.258 4.233 4.527 -0.059 0.000 0.296 328 F C 2.517 178.304 175.800 -0.021 0.000 1.144 328 F CA 1.792 59.765 58.000 -0.046 0.000 1.185 328 F CB -0.926 38.073 39.000 -0.002 0.000 0.961 328 F HN -0.084 nan 8.300 nan 0.000 0.485 329 L N 0.163 121.173 121.223 -0.356 0.000 2.051 329 L HA -0.307 3.997 4.340 -0.059 0.000 0.214 329 L C 2.597 179.303 176.870 -0.273 0.000 1.076 329 L CA 2.078 56.665 54.840 -0.422 0.000 0.758 329 L CB -0.781 41.190 42.059 -0.146 0.000 0.890 329 L HN 0.256 nan 8.230 nan 0.000 0.433 330 K N -0.392 119.916 120.400 -0.154 0.000 2.365 330 K HA -0.092 4.192 4.320 -0.059 0.000 0.199 330 K C 1.587 178.127 176.600 -0.101 0.000 1.045 330 K CA 0.631 56.860 56.287 -0.098 0.000 0.962 330 K CB 0.138 32.606 32.500 -0.054 0.000 0.759 330 K HN 0.347 nan 8.250 nan 0.000 0.469 331 N N 0.358 118.975 118.700 -0.139 0.000 2.392 331 N HA 0.033 4.738 4.740 -0.059 0.000 0.177 331 N C 0.006 175.449 175.510 -0.111 0.000 1.066 331 N CA 0.102 53.093 53.050 -0.099 0.000 0.895 331 N CB 0.315 38.765 38.487 -0.061 0.000 0.988 331 N HN 0.087 nan 8.380 nan 0.000 0.457 332 L N 1.398 122.497 121.223 -0.207 0.000 2.525 332 L HA -0.041 4.264 4.340 -0.059 0.000 0.278 332 L C 1.369 178.219 176.870 -0.033 0.000 1.218 332 L CA 0.624 55.378 54.840 -0.143 0.000 0.878 332 L CB 0.558 42.492 42.059 -0.209 0.000 1.127 332 L HN -0.059 nan 8.230 nan 0.000 0.492 333 K N 2.061 122.476 120.400 0.024 0.000 2.474 333 K HA 0.150 4.435 4.320 -0.059 0.000 0.204 333 K C 1.121 177.748 176.600 0.045 0.000 1.220 333 K CA -0.167 56.136 56.287 0.026 0.000 0.966 333 K CB 0.575 33.087 32.500 0.019 0.000 1.049 333 K HN 0.508 nan 8.250 nan 0.000 0.554 334 L N 0.266 121.540 121.223 0.084 0.000 2.425 334 L HA 0.353 4.657 4.340 -0.059 0.000 0.215 334 L C -0.074 176.817 176.870 0.035 0.000 1.065 334 L CA 0.606 55.474 54.840 0.047 0.000 0.842 334 L CB 0.181 42.258 42.059 0.030 0.000 1.033 334 L HN -0.061 nan 8.230 nan 0.000 0.474 335 F N 0.980 120.919 119.950 -0.020 0.000 2.410 335 F HA 0.204 4.696 4.527 -0.058 0.000 0.334 335 F C 0.768 176.557 175.800 -0.017 0.000 1.134 335 F CA 0.305 58.300 58.000 -0.009 0.000 1.227 335 F CB 0.936 39.927 39.000 -0.016 0.000 1.194 335 F HN -0.200 nan 8.300 nan 0.000 0.571 336 T N 4.117 118.768 114.554 0.161 0.000 2.797 336 T HA 0.418 4.732 4.350 -0.059 0.000 0.279 336 T C -0.232 174.525 174.700 0.095 0.000 0.991 336 T CA -0.686 61.471 62.100 0.095 0.000 0.979 336 T CB 0.703 69.608 68.868 0.061 0.000 0.943 336 T HN 0.284 nan 8.240 nan 0.000 0.444 337 L N 3.475 124.730 121.223 0.054 0.000 2.433 337 L HA 0.542 4.847 4.340 -0.059 0.000 0.284 337 L C 0.457 177.347 176.870 0.033 0.000 1.120 337 L CA -0.275 54.584 54.840 0.032 0.000 0.879 337 L CB -0.492 41.569 42.059 0.005 0.000 1.232 337 L HN 0.682 nan 8.230 nan 0.000 0.454 338 A N 2.734 125.574 122.820 0.033 0.000 2.539 338 A HA 0.405 4.689 4.320 -0.059 0.000 0.296 338 A C 0.293 177.873 177.584 -0.006 0.000 1.073 338 A CA -0.579 51.468 52.037 0.017 0.000 0.700 338 A CB 1.695 20.705 19.000 0.017 0.000 1.296 338 A HN 0.681 nan 8.150 nan 0.000 0.405 339 E N 0.289 120.476 120.200 -0.020 0.000 2.474 339 E HA 0.071 4.386 4.350 -0.059 0.000 0.194 339 E C 0.865 177.416 176.600 -0.081 0.000 1.041 339 E CA 0.730 57.112 56.400 -0.030 0.000 0.874 339 E CB 0.179 29.876 29.700 -0.005 0.000 0.914 339 E HN 0.773 nan 8.360 nan 0.000 0.498 340 S N 0.011 115.604 115.700 -0.178 0.000 2.694 340 S HA 0.582 5.017 4.470 -0.059 0.000 0.278 340 S C -0.083 174.349 174.600 -0.280 0.000 1.152 340 S CA -0.925 57.051 58.200 -0.374 0.000 1.010 340 S CB 0.976 63.584 63.200 -0.987 0.000 1.104 340 S HN 0.248 nan 8.310 nan 0.000 0.547 341 L N -4.065 116.963 121.223 -0.324 0.000 2.526 341 L HA 0.810 5.115 4.340 -0.059 0.000 0.263 341 L C 0.091 176.893 176.870 -0.113 0.000 0.943 341 L CA -0.528 54.229 54.840 -0.138 0.000 0.859 341 L CB 1.288 43.334 42.059 -0.022 0.000 1.313 341 L HN 1.055 nan 8.230 nan 0.000 0.406 342 G N 1.328 110.101 108.800 -0.046 0.000 2.901 342 G HA2 -0.023 3.901 3.960 -0.059 0.000 0.194 342 G HA3 -0.023 3.901 3.960 -0.059 0.000 0.194 342 G C 0.474 175.426 174.900 0.087 0.000 1.020 342 G CA -0.085 45.020 45.100 0.009 0.000 0.787 342 G HN 1.186 nan 8.290 nan 0.000 0.477 343 G N -0.079 108.765 108.800 0.073 0.000 2.593 343 G HA2 0.354 4.279 3.960 -0.059 0.000 0.279 343 G HA3 0.354 4.279 3.960 -0.059 0.000 0.279 343 G C 0.666 175.726 174.900 0.266 0.000 1.329 343 G CA 0.225 45.365 45.100 0.067 0.000 1.036 343 G HN 0.130 nan 8.290 nan 0.000 0.555 344 F N -0.204 119.817 119.950 0.118 0.000 2.789 344 F HA 0.235 4.725 4.527 -0.061 0.000 0.300 344 F C 1.363 177.177 175.800 0.023 0.000 1.132 344 F CA -0.136 57.898 58.000 0.057 0.000 1.404 344 F CB -0.226 38.783 39.000 0.015 0.000 1.114 344 F HN 0.292 nan 8.300 nan 0.000 0.584 345 E N -0.461 119.859 120.200 0.200 0.000 2.191 345 E HA 0.309 4.624 4.350 -0.059 0.000 0.278 345 E C -0.164 176.441 176.600 0.007 0.000 0.972 345 E CA -0.485 55.958 56.400 0.071 0.000 0.804 345 E CB 1.212 30.950 29.700 0.063 0.000 1.110 345 E HN -0.173 nan 8.360 nan 0.000 0.394 346 S N 2.914 118.519 115.700 -0.158 0.000 2.488 346 S HA 0.182 4.617 4.470 -0.059 0.000 0.278 346 S C -0.096 174.423 174.600 -0.135 0.000 1.259 346 S CA -0.319 57.689 58.200 -0.320 0.000 1.061 346 S CB -0.003 62.564 63.200 -1.055 0.000 0.910 346 S HN 0.283 nan 8.310 nan 0.000 0.491 347 L N 2.418 123.709 121.223 0.113 0.000 2.334 347 L HA 0.867 5.172 4.340 -0.059 0.000 0.273 347 L C 0.156 177.234 176.870 0.347 0.000 1.013 347 L CA -0.858 54.103 54.840 0.202 0.000 0.816 347 L CB 1.561 43.674 42.059 0.090 0.000 1.278 347 L HN 0.640 nan 8.230 nan 0.000 0.431 348 A N 1.757 124.729 122.820 0.252 0.000 2.384 348 A HA 0.874 5.158 4.320 -0.059 0.000 0.312 348 A C -1.021 176.600 177.584 0.061 0.000 1.113 348 A CA -0.414 51.715 52.037 0.153 0.000 0.779 348 A CB 2.249 21.284 19.000 0.059 0.000 1.307 348 A HN 0.783 nan 8.150 nan 0.000 0.436 349 E N 0.063 120.277 120.200 0.022 0.000 2.388 349 E HA 0.399 4.713 4.350 -0.059 0.000 0.281 349 E C -2.462 174.110 176.600 -0.048 0.000 1.046 349 E CA -0.621 55.772 56.400 -0.011 0.000 0.825 349 E CB 1.654 31.347 29.700 -0.011 0.000 1.243 349 E HN 0.594 nan 8.360 nan 0.000 0.438 350 L N 5.718 126.911 121.223 -0.050 0.000 2.445 350 L HA 0.432 4.736 4.340 -0.059 0.000 0.252 350 L C -2.308 174.521 176.870 -0.069 0.000 1.105 350 L CA -1.905 52.890 54.840 -0.075 0.000 0.943 350 L CB 1.339 43.368 42.059 -0.049 0.000 1.277 350 L HN 0.411 nan 8.230 nan 0.000 0.465 351 P HA -0.277 nan 4.420 nan 0.000 0.218 351 P C 1.481 178.752 177.300 -0.050 0.000 1.150 351 P CA 2.091 65.152 63.100 -0.066 0.000 0.841 351 P CB 0.265 31.907 31.700 -0.098 0.000 0.784 352 A N -0.347 122.432 122.820 -0.067 0.000 1.986 352 A HA -0.151 4.134 4.320 -0.059 0.000 0.220 352 A C 1.662 179.234 177.584 -0.019 0.000 1.171 352 A CA 1.742 53.754 52.037 -0.043 0.000 0.640 352 A CB -1.235 17.734 19.000 -0.051 0.000 0.811 352 A HN 0.410 nan 8.150 nan 0.000 0.451 353 I N -5.320 115.238 120.570 -0.021 0.000 3.083 353 I HA 0.576 4.711 4.170 -0.059 0.000 0.336 353 I C -0.488 175.625 176.117 -0.007 0.000 1.497 353 I CA -0.370 60.925 61.300 -0.010 0.000 0.936 353 I CB -0.047 37.947 38.000 -0.010 0.000 1.671 353 I HN 0.083 nan 8.210 nan 0.000 0.535 368 G N 2.287 111.172 108.800 0.141 0.000 2.504 368 G HA2 0.576 4.501 3.960 -0.059 0.000 0.288 368 G HA3 0.576 4.501 3.960 -0.059 0.000 0.288 368 G C -0.058 174.944 174.900 0.169 0.000 1.182 368 G CA -0.731 44.485 45.100 0.194 0.000 0.894 368 G HN 0.404 nan 8.290 nan 0.000 0.521 369 I N 0.513 121.118 120.570 0.059 0.000 3.017 369 I HA -0.026 4.108 4.170 -0.059 0.000 0.310 369 I C 1.447 177.469 176.117 -0.158 0.000 1.220 369 I CA -0.038 61.029 61.300 -0.388 0.000 1.450 369 I CB -0.195 37.518 38.000 -0.478 0.000 1.317 369 I HN 0.461 nan 8.210 nan 0.000 0.570 370 S N 2.740 118.363 115.700 -0.128 0.000 2.544 370 S HA 0.023 4.457 4.470 -0.059 0.000 0.290 370 S C 0.540 175.115 174.600 -0.042 0.000 1.276 370 S CA -0.191 58.005 58.200 -0.006 0.000 1.075 370 S CB -0.095 63.185 63.200 0.134 0.000 0.849 370 S HN 0.750 nan 8.310 nan 0.000 0.494 371 D N 1.555 121.941 120.400 -0.023 0.000 2.355 371 D HA 0.023 4.627 4.640 -0.059 0.000 0.253 371 D C 0.861 177.141 176.300 -0.033 0.000 1.187 371 D CA 0.336 54.314 54.000 -0.037 0.000 0.900 371 D CB -0.093 40.694 40.800 -0.021 0.000 0.915 371 D HN 0.550 nan 8.370 nan 0.000 0.516 372 T N -0.762 113.782 114.554 -0.016 0.000 3.040 372 T HA 0.158 4.473 4.350 -0.059 0.000 0.266 372 T C 0.133 174.757 174.700 -0.127 0.000 1.005 372 T CA -0.579 61.525 62.100 0.006 0.000 0.906 372 T CB -0.150 68.788 68.868 0.117 0.000 1.082 372 T HN 0.253 nan 8.240 nan 0.000 0.531 373 L N 2.037 123.088 121.223 -0.287 0.000 2.312 373 L HA 0.682 4.987 4.340 -0.059 0.000 0.281 373 L C -1.301 175.245 176.870 -0.541 0.000 1.070 373 L CA -0.648 53.796 54.840 -0.660 0.000 0.805 373 L CB 0.832 42.468 42.059 -0.705 0.000 1.174 373 L HN 0.119 nan 8.230 nan 0.000 0.434 374 I N 5.014 125.150 120.570 -0.724 0.000 2.533 374 I HA 0.442 4.577 4.170 -0.059 0.000 0.290 374 I C -0.620 175.251 176.117 -0.409 0.000 1.056 374 I CA -0.639 60.315 61.300 -0.576 0.000 1.057 374 I CB 2.082 39.589 38.000 -0.821 0.000 1.240 374 I HN 0.608 nan 8.210 nan 0.000 0.423 375 R N 6.867 127.254 120.500 -0.187 0.000 2.338 375 R HA 0.724 5.028 4.340 -0.059 0.000 0.317 375 R C -1.711 174.616 176.300 0.045 0.000 0.968 375 R CA -0.468 55.597 56.100 -0.059 0.000 0.849 375 R CB 1.093 31.359 30.300 -0.056 0.000 1.128 375 R HN 0.627 nan 8.270 nan 0.000 0.448 376 L N 2.081 123.385 121.223 0.135 0.000 2.334 376 L HA 0.444 4.749 4.340 -0.059 0.000 0.272 376 L C -0.067 176.933 176.870 0.217 0.000 1.020 376 L CA -0.863 54.116 54.840 0.231 0.000 0.812 376 L CB 2.120 44.367 42.059 0.313 0.000 1.264 376 L HN 0.593 nan 8.230 nan 0.000 0.439 377 S N 1.410 117.261 115.700 0.250 0.000 2.532 377 S HA 0.381 4.816 4.470 -0.059 0.000 0.256 377 S C -0.563 174.157 174.600 0.201 0.000 1.298 377 S CA -0.546 57.758 58.200 0.172 0.000 1.166 377 S CB 0.440 63.700 63.200 0.099 0.000 1.022 377 S HN 0.279 nan 8.310 nan 0.000 0.480 378 V N 5.004 125.052 119.914 0.224 0.000 2.521 378 V HA 0.399 4.483 4.120 -0.059 0.000 0.286 378 V C 1.465 177.711 176.094 0.253 0.000 1.034 378 V CA 0.434 62.848 62.300 0.190 0.000 1.045 378 V CB 0.628 32.567 31.823 0.193 0.000 0.974 378 V HN 0.836 nan 8.190 nan 0.000 0.480 379 G N 3.734 112.607 108.800 0.123 0.000 2.714 379 G HA2 0.456 4.381 3.960 -0.059 0.000 0.197 379 G HA3 0.456 4.381 3.960 -0.059 0.000 0.197 379 G C 0.319 175.222 174.900 0.005 0.000 1.449 379 G CA -0.752 44.460 45.100 0.187 0.000 1.065 379 G HN 0.614 nan 8.290 nan 0.000 0.575 380 L N 0.286 121.459 121.223 -0.083 0.000 2.741 380 L HA 0.286 4.591 4.340 -0.059 0.000 0.237 380 L C 0.321 177.107 176.870 -0.139 0.000 1.178 380 L CA -0.117 54.611 54.840 -0.187 0.000 0.973 380 L CB -0.154 41.715 42.059 -0.317 0.000 1.255 380 L HN 0.327 nan 8.230 nan 0.000 0.498 381 E N 0.066 120.201 120.200 -0.109 0.000 2.421 381 E HA 0.051 4.365 4.350 -0.059 0.000 0.253 381 E C -0.092 176.452 176.600 -0.093 0.000 1.277 381 E CA -0.176 56.162 56.400 -0.103 0.000 0.968 381 E CB 0.457 30.084 29.700 -0.121 0.000 1.040 381 E HN -0.005 nan 8.360 nan 0.000 0.512 382 D N 1.402 121.755 120.400 -0.078 0.000 2.417 382 D HA -0.072 4.532 4.640 -0.059 0.000 0.250 382 D C 0.922 177.184 176.300 -0.063 0.000 1.166 382 D CA 0.317 54.278 54.000 -0.065 0.000 0.881 382 D CB 0.873 41.641 40.800 -0.053 0.000 1.164 382 D HN 0.532 nan 8.370 nan 0.000 0.467 383 E N 3.014 123.180 120.200 -0.057 0.000 2.086 383 E HA -0.289 4.026 4.350 -0.059 0.000 0.200 383 E C 1.465 178.028 176.600 -0.062 0.000 1.012 383 E CA 1.349 57.717 56.400 -0.053 0.000 0.812 383 E CB 0.170 29.843 29.700 -0.044 0.000 0.743 383 E HN 0.590 nan 8.360 nan 0.000 0.453 384 E N 0.303 120.470 120.200 -0.055 0.000 2.049 384 E HA -0.262 4.053 4.350 -0.059 0.000 0.198 384 E C 1.665 178.226 176.600 -0.065 0.000 1.007 384 E CA 1.872 58.238 56.400 -0.057 0.000 0.809 384 E CB -0.148 29.530 29.700 -0.037 0.000 0.749 384 E HN 0.324 nan 8.360 nan 0.000 0.450 385 D N 0.710 121.079 120.400 -0.050 0.000 2.123 385 D HA -0.161 4.444 4.640 -0.059 0.000 0.196 385 D C 2.220 178.502 176.300 -0.031 0.000 0.992 385 D CA 0.801 54.778 54.000 -0.039 0.000 0.833 385 D CB -0.369 40.408 40.800 -0.038 0.000 0.954 385 D HN 0.271 nan 8.370 nan 0.000 0.455 386 L N -0.070 121.131 121.223 -0.038 0.000 2.012 386 L HA -0.201 4.104 4.340 -0.059 0.000 0.210 386 L C 2.311 179.196 176.870 0.024 0.000 1.073 386 L CA 0.614 55.477 54.840 0.039 0.000 0.748 386 L CB -0.314 41.751 42.059 0.009 0.000 0.891 386 L HN 0.068 nan 8.230 nan 0.000 0.431 387 L N -0.285 120.830 121.223 -0.179 0.000 2.046 387 L HA -0.207 4.098 4.340 -0.059 0.000 0.208 387 L C 2.480 179.067 176.870 -0.472 0.000 1.077 387 L CA 1.659 56.165 54.840 -0.557 0.000 0.747 387 L CB -0.847 40.847 42.059 -0.608 0.000 0.896 387 L HN 0.228 nan 8.230 nan 0.000 0.432 388 E N -0.812 119.266 120.200 -0.203 0.000 2.118 388 E HA -0.276 4.039 4.350 -0.059 0.000 0.195 388 E C 1.762 178.353 176.600 -0.015 0.000 0.992 388 E CA 1.374 57.726 56.400 -0.080 0.000 0.804 388 E CB -0.065 29.617 29.700 -0.030 0.000 0.741 388 E HN 0.485 nan 8.360 nan 0.000 0.458 389 D N 0.148 120.559 120.400 0.018 0.000 2.178 389 D HA -0.104 4.501 4.640 -0.059 0.000 0.202 389 D C 1.835 178.192 176.300 0.095 0.000 0.974 389 D CA 0.726 54.778 54.000 0.086 0.000 0.841 389 D CB 0.098 41.004 40.800 0.178 0.000 0.953 389 D HN 0.076 nan 8.370 nan 0.000 0.478 390 L N -0.167 121.088 121.223 0.053 0.000 2.072 390 L HA -0.070 4.235 4.340 -0.059 0.000 0.205 390 L C 2.110 179.133 176.870 0.255 0.000 1.079 390 L CA 1.248 56.159 54.840 0.119 0.000 0.752 390 L CB -0.419 41.628 42.059 -0.019 0.000 0.906 390 L HN 0.078 nan 8.230 nan 0.000 0.436 391 D N -0.487 120.026 120.400 0.188 0.000 2.104 391 D HA -0.264 4.341 4.640 -0.059 0.000 0.194 391 D C 2.238 178.690 176.300 0.254 0.000 0.994 391 D CA 1.139 55.359 54.000 0.366 0.000 0.830 391 D CB 0.039 41.041 40.800 0.337 0.000 0.959 391 D HN 0.142 nan 8.370 nan 0.000 0.452 392 Q N 0.334 120.234 119.800 0.166 0.000 2.061 392 Q HA -0.168 4.137 4.340 -0.059 0.000 0.204 392 Q C 1.985 178.063 176.000 0.130 0.000 0.984 392 Q CA 1.959 57.838 55.803 0.125 0.000 0.846 392 Q CB -0.476 28.310 28.738 0.080 0.000 0.902 392 Q HN 0.327 nan 8.270 nan 0.000 0.421 393 A N 0.521 123.435 122.820 0.158 0.000 2.014 393 A HA -0.006 4.279 4.320 -0.059 0.000 0.218 393 A C 2.252 180.022 177.584 0.311 0.000 1.163 393 A CA 0.629 52.767 52.037 0.168 0.000 0.652 393 A CB -0.392 18.626 19.000 0.031 0.000 0.808 393 A HN 0.410 nan 8.150 nan 0.000 0.449 394 L N -0.891 120.538 121.223 0.344 0.000 2.109 394 L HA -0.106 4.199 4.340 -0.059 0.000 0.207 394 L C 2.409 179.321 176.870 0.071 0.000 1.086 394 L CA 1.210 56.187 54.840 0.228 0.000 0.760 394 L CB -0.267 41.963 42.059 0.284 0.000 0.910 394 L HN 0.323 nan 8.230 nan 0.000 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