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 2i54_1_A DATA FIRST_RESID 4 DATA SEQUENCE KAILLFDVDG TLTPPRNPET HDMKEALLKA RAAGFKLGVV GGSDFAKQKE DATA SEQUENCE QLGESILEDF DYVFSENGLL AYKDGKEFHR NSLLRALGNE KVVAFVKKCL DATA SEQUENCE HLIADLDIPV QRGTFVEFRN GMFNVSPIGR NCSQQERDEF ENLDKERHIR DATA SEQUENCE EKLIRELKEA FPDYQLAYSV GGQISFDVFP KGWDKTYCLQ FVENDFETIH DATA SEQUENCE FFGDKTSEGG NDYEIFTDSR TIGHSVKTYK DTIAILEALL ED 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.822 176.600 0.370 0.000 0.988 4 K CA 0.000 56.402 56.287 0.191 0.000 0.838 4 K CB 0.000 32.553 32.500 0.089 0.000 1.064 5 A N 2.827 125.822 122.820 0.292 0.000 2.355 5 A HA 0.894 5.214 4.320 -0.001 0.000 0.324 5 A C -0.766 176.875 177.584 0.095 0.000 1.117 5 A CA -0.814 51.378 52.037 0.259 0.000 0.785 5 A CB 1.291 20.444 19.000 0.255 0.000 1.254 5 A HN 0.627 nan 8.150 nan 0.000 0.453 6 I N 1.527 121.982 120.570 -0.192 0.000 2.689 6 I HA 0.559 4.729 4.170 -0.001 0.000 0.299 6 I C -1.569 174.544 176.117 -0.007 0.000 1.059 6 I CA -1.214 59.858 61.300 -0.379 0.000 1.055 6 I CB 1.687 38.916 38.000 -1.285 0.000 1.243 6 I HN 0.582 nan 8.210 nan 0.000 0.425 7 L N 7.828 129.075 121.223 0.039 0.000 2.294 7 L HA 0.497 4.836 4.340 -0.001 0.000 0.283 7 L C -0.937 175.787 176.870 -0.244 0.000 1.015 7 L CA -0.528 54.269 54.840 -0.072 0.000 0.831 7 L CB 1.331 43.316 42.059 -0.123 0.000 1.217 7 L HN 0.432 nan 8.230 nan 0.000 0.420 8 L N 3.764 124.844 121.223 -0.238 0.000 2.317 8 L HA 0.582 4.921 4.340 -0.001 0.000 0.281 8 L C -0.973 175.704 176.870 -0.322 0.000 1.024 8 L CA -0.377 54.421 54.840 -0.070 0.000 0.810 8 L CB 1.465 43.655 42.059 0.218 0.000 1.240 8 L HN 0.372 nan 8.230 nan 0.000 0.427 9 F N 0.243 120.309 119.950 0.193 0.000 2.529 9 F HA 0.283 4.809 4.527 -0.001 0.000 0.320 9 F C 0.318 176.180 175.800 0.104 0.000 1.118 9 F CA -1.048 56.979 58.000 0.044 0.000 0.915 9 F CB 1.427 40.415 39.000 -0.020 0.000 1.161 9 F HN 0.400 nan 8.300 nan 0.000 0.445 10 D N 1.268 121.818 120.400 0.250 0.000 2.390 10 D HA 0.139 4.778 4.640 -0.001 0.000 0.236 10 D C 0.511 176.917 176.300 0.177 0.000 1.189 10 D CA 0.217 54.380 54.000 0.273 0.000 0.887 10 D CB 1.264 42.233 40.800 0.282 0.000 1.198 10 D HN 0.229 nan 8.370 nan 0.000 0.444 11 V N 1.337 121.321 119.914 0.115 0.000 2.693 11 V HA 0.014 4.133 4.120 -0.001 0.000 0.223 11 V C 0.925 177.037 176.094 0.031 0.000 1.131 11 V CA 0.440 62.762 62.300 0.037 0.000 1.177 11 V CB -0.570 31.248 31.823 -0.007 0.000 0.852 11 V HN 0.684 nan 8.190 nan 0.000 0.507 12 D N 0.200 120.618 120.400 0.030 0.000 2.488 12 D HA 0.146 4.785 4.640 -0.001 0.000 0.238 12 D C 1.247 177.578 176.300 0.052 0.000 1.138 12 D CA 1.406 55.420 54.000 0.024 0.000 0.873 12 D CB 1.088 41.902 40.800 0.023 0.000 1.183 12 D HN 0.612 nan 8.370 nan 0.000 0.458 13 G N 3.007 111.836 108.800 0.049 0.000 2.328 13 G HA2 -0.353 3.606 3.960 -0.001 0.000 0.256 13 G HA3 -0.353 3.606 3.960 -0.001 0.000 0.256 13 G C 1.159 176.126 174.900 0.113 0.000 1.014 13 G CA 0.969 46.118 45.100 0.081 0.000 0.620 13 G HN 0.582 nan 8.290 nan 0.000 0.530 14 T N -0.044 114.573 114.554 0.107 0.000 3.045 14 T HA 0.335 4.684 4.350 -0.001 0.000 0.239 14 T C 2.096 176.859 174.700 0.106 0.000 1.008 14 T CA 1.087 63.266 62.100 0.130 0.000 1.143 14 T CB 0.084 69.040 68.868 0.146 0.000 0.894 14 T HN 0.219 nan 8.240 nan 0.000 0.451 15 L N 1.675 122.917 121.223 0.032 0.000 2.640 15 L HA 0.309 4.648 4.340 -0.001 0.000 0.230 15 L C 0.711 177.503 176.870 -0.130 0.000 1.123 15 L CA 0.019 54.822 54.840 -0.061 0.000 0.900 15 L CB 0.267 42.246 42.059 -0.133 0.000 1.146 15 L HN 0.345 nan 8.230 nan 0.000 0.484 16 T N -4.230 110.256 114.554 -0.113 0.000 2.843 16 T HA 0.486 4.835 4.350 -0.001 0.000 0.302 16 T C -3.019 171.590 174.700 -0.153 0.000 1.232 16 T CA -2.033 59.905 62.100 -0.269 0.000 1.009 16 T CB 2.106 70.876 68.868 -0.164 0.000 1.254 16 T HN -0.363 nan 8.240 nan 0.000 0.504 17 P HA 0.255 nan 4.420 nan 0.000 0.268 17 P C -2.524 174.771 177.300 -0.009 0.000 1.205 17 P CA -1.289 61.800 63.100 -0.017 0.000 0.771 17 P CB -0.639 31.039 31.700 -0.036 0.000 0.858 18 P HA 0.039 nan 4.420 nan 0.000 0.260 18 P C -0.332 176.972 177.300 0.007 0.000 1.207 18 P CA 0.302 63.416 63.100 0.024 0.000 0.780 18 P CB -0.026 31.697 31.700 0.039 0.000 0.789 19 R N 0.564 121.061 120.500 -0.005 0.000 3.184 19 R HA -0.113 4.227 4.340 -0.001 0.000 0.257 19 R C -0.145 176.139 176.300 -0.027 0.000 0.999 19 R CA 0.657 56.748 56.100 -0.014 0.000 0.670 19 R CB -2.297 28.000 30.300 -0.005 0.000 1.197 19 R HN 0.603 nan 8.270 nan 0.000 0.419 20 N N -0.723 117.949 118.700 -0.046 0.000 2.710 20 N HA 0.340 5.079 4.740 -0.001 0.000 0.257 20 N C -2.899 172.557 175.510 -0.089 0.000 1.327 20 N CA -1.772 51.240 53.050 -0.063 0.000 0.861 20 N CB 2.489 40.938 38.487 -0.065 0.000 1.532 20 N HN -0.176 nan 8.380 nan 0.000 0.499 21 P HA -0.005 nan 4.420 nan 0.000 0.268 21 P C -0.318 176.895 177.300 -0.146 0.000 1.205 21 P CA 0.232 63.271 63.100 -0.101 0.000 0.771 21 P CB 0.615 32.267 31.700 -0.080 0.000 0.858 22 E N 1.727 121.836 120.200 -0.152 0.000 2.708 22 E HA -0.043 4.307 4.350 -0.001 0.000 0.260 22 E C -0.392 176.092 176.600 -0.193 0.000 0.937 22 E CA 0.405 56.684 56.400 -0.200 0.000 0.953 22 E CB 0.223 29.847 29.700 -0.126 0.000 0.915 22 E HN 0.370 nan 8.360 nan 0.000 0.487 23 T N 3.738 118.120 114.554 -0.286 0.000 2.868 23 T HA -0.016 4.333 4.350 -0.001 0.000 0.292 23 T C 1.000 175.678 174.700 -0.038 0.000 1.028 23 T CA 0.204 62.214 62.100 -0.150 0.000 1.059 23 T CB 0.779 69.553 68.868 -0.157 0.000 0.991 23 T HN 0.731 nan 8.240 nan 0.000 0.531 24 H N 1.095 120.126 119.070 -0.066 0.000 2.387 24 H HA -0.139 4.417 4.556 -0.001 0.000 0.299 24 H C 1.316 176.628 175.328 -0.027 0.000 1.099 24 H CA 2.208 58.228 56.048 -0.046 0.000 1.315 24 H CB -0.010 29.731 29.762 -0.035 0.000 1.380 24 H HN 0.576 nan 8.280 nan 0.000 0.513 25 D N 0.557 120.909 120.400 -0.080 0.000 2.092 25 D HA -0.198 4.441 4.640 -0.001 0.000 0.193 25 D C 2.187 178.426 176.300 -0.101 0.000 0.994 25 D CA 1.479 55.417 54.000 -0.103 0.000 0.828 25 D CB -0.498 40.378 40.800 0.126 0.000 0.963 25 D HN 0.428 nan 8.370 nan 0.000 0.450 26 M N 0.938 120.536 119.600 -0.003 0.000 2.086 26 M HA -0.107 4.372 4.480 -0.001 0.000 0.261 26 M C 1.794 177.998 176.300 -0.160 0.000 1.067 26 M CA 1.587 56.862 55.300 -0.042 0.000 1.116 26 M CB -0.108 32.466 32.600 -0.043 0.000 1.348 26 M HN -0.182 nan 8.290 nan 0.000 0.407 27 K N -0.371 119.929 120.400 -0.166 0.000 2.074 27 K HA -0.261 4.058 4.320 -0.001 0.000 0.209 27 K C 2.041 178.511 176.600 -0.217 0.000 1.048 27 K CA 1.997 58.173 56.287 -0.185 0.000 0.926 27 K CB -0.393 32.026 32.500 -0.135 0.000 0.713 27 K HN 0.609 nan 8.250 nan 0.000 0.444 28 E N 0.653 120.694 120.200 -0.265 0.000 2.072 28 E HA -0.175 4.175 4.350 -0.001 0.000 0.191 28 E C 1.903 178.389 176.600 -0.190 0.000 0.985 28 E CA 1.034 57.284 56.400 -0.251 0.000 0.801 28 E CB -0.042 29.442 29.700 -0.361 0.000 0.750 28 E HN 0.308 nan 8.360 nan 0.000 0.452 29 A N 1.010 123.716 122.820 -0.189 0.000 1.930 29 A HA -0.082 4.237 4.320 -0.001 0.000 0.217 29 A C 2.188 179.659 177.584 -0.188 0.000 1.175 29 A CA 0.963 52.899 52.037 -0.168 0.000 0.627 29 A CB -0.526 18.375 19.000 -0.164 0.000 0.815 29 A HN 0.310 nan 8.150 nan 0.000 0.443 30 L N -1.155 119.927 121.223 -0.236 0.000 2.027 30 L HA -0.171 4.168 4.340 -0.001 0.000 0.206 30 L C 2.440 179.194 176.870 -0.193 0.000 1.074 30 L CA 0.730 55.416 54.840 -0.257 0.000 0.745 30 L CB -0.654 41.182 42.059 -0.372 0.000 0.898 30 L HN 0.273 nan 8.230 nan 0.000 0.433 31 L N 0.210 121.320 121.223 -0.188 0.000 2.010 31 L HA -0.308 4.032 4.340 -0.001 0.000 0.219 31 L C 2.582 179.404 176.870 -0.080 0.000 1.077 31 L CA 1.929 56.688 54.840 -0.134 0.000 0.773 31 L CB -0.698 41.287 42.059 -0.122 0.000 0.892 31 L HN 0.182 nan 8.230 nan 0.000 0.436 32 K N -1.436 118.917 120.400 -0.078 0.000 2.097 32 K HA -0.112 4.207 4.320 -0.001 0.000 0.206 32 K C 2.074 178.677 176.600 0.006 0.000 1.049 32 K CA 1.245 57.509 56.287 -0.038 0.000 0.933 32 K CB -0.350 32.120 32.500 -0.050 0.000 0.717 32 K HN 0.379 nan 8.250 nan 0.000 0.442 33 A N 1.531 124.342 122.820 -0.016 0.000 1.933 33 A HA -0.175 4.145 4.320 -0.001 0.000 0.218 33 A C 2.113 179.815 177.584 0.197 0.000 1.175 33 A CA 1.315 53.385 52.037 0.056 0.000 0.628 33 A CB -0.369 18.576 19.000 -0.092 0.000 0.814 33 A HN 0.187 nan 8.150 nan 0.000 0.444 34 R N -0.752 119.802 120.500 0.089 0.000 2.062 34 R HA -0.011 4.328 4.340 -0.001 0.000 0.229 34 R C 2.319 178.669 176.300 0.083 0.000 1.128 34 R CA 1.132 57.290 56.100 0.097 0.000 0.960 34 R CB -0.312 29.994 30.300 0.011 0.000 0.855 34 R HN 0.456 nan 8.270 nan 0.000 0.432 35 A N 0.333 123.182 122.820 0.047 0.000 2.067 35 A HA -0.025 4.295 4.320 -0.001 0.000 0.219 35 A C 2.037 179.653 177.584 0.052 0.000 1.158 35 A CA 1.414 53.472 52.037 0.036 0.000 0.661 35 A CB -0.326 18.681 19.000 0.013 0.000 0.801 35 A HN 0.464 nan 8.150 nan 0.000 0.452 36 A N -1.905 120.973 122.820 0.096 0.000 2.206 36 A HA 0.401 4.720 4.320 -0.001 0.000 0.211 36 A C 1.739 179.354 177.584 0.050 0.000 1.158 36 A CA 1.320 53.421 52.037 0.107 0.000 0.761 36 A CB -0.624 18.497 19.000 0.203 0.000 0.801 36 A HN 1.756 nan 8.150 nan 0.000 0.473 37 G N -2.403 106.434 108.800 0.063 0.000 2.184 37 G HA2 -0.177 3.782 3.960 -0.001 0.000 0.206 37 G HA3 -0.177 3.782 3.960 -0.001 0.000 0.206 37 G C -0.038 174.832 174.900 -0.050 0.000 0.995 37 G CA -0.218 44.871 45.100 -0.017 0.000 0.651 37 G HN 0.262 nan 8.290 nan 0.000 0.511 38 F N 1.960 121.954 119.950 0.073 0.000 2.471 38 F HA 0.526 5.052 4.527 -0.001 0.000 0.353 38 F C 1.141 177.005 175.800 0.108 0.000 1.113 38 F CA -0.230 57.822 58.000 0.087 0.000 1.262 38 F CB 0.781 39.817 39.000 0.061 0.000 1.146 38 F HN -0.220 nan 8.300 nan 0.000 0.578 39 K N 3.713 124.291 120.400 0.296 0.000 2.154 39 K HA 0.522 4.841 4.320 -0.001 0.000 0.264 39 K C -0.606 176.149 176.600 0.258 0.000 1.008 39 K CA -0.336 56.115 56.287 0.275 0.000 0.937 39 K CB 0.966 33.672 32.500 0.345 0.000 1.002 39 K HN 0.546 nan 8.250 nan 0.000 0.469 40 L N 0.347 121.763 121.223 0.323 0.000 2.365 40 L HA 0.670 5.009 4.340 -0.001 0.000 0.273 40 L C 0.477 177.690 176.870 0.573 0.000 1.000 40 L CA -0.915 54.189 54.840 0.440 0.000 0.819 40 L CB 2.319 44.617 42.059 0.398 0.000 1.284 40 L HN 0.673 nan 8.230 nan 0.000 0.418 41 G N 1.186 110.325 108.800 0.565 0.000 2.672 41 G HA2 0.680 4.640 3.960 -0.001 0.000 0.292 41 G HA3 0.680 4.640 3.960 -0.001 0.000 0.292 41 G C -1.960 173.179 174.900 0.398 0.000 1.375 41 G CA -0.503 44.903 45.100 0.510 0.000 0.890 41 G HN 0.283 nan 8.290 nan 0.000 0.476 42 V N 0.151 120.184 119.914 0.197 0.000 2.588 42 V HA 0.743 4.862 4.120 -0.001 0.000 0.304 42 V C -0.825 175.440 176.094 0.284 0.000 1.042 42 V CA -0.736 61.603 62.300 0.064 0.000 0.877 42 V CB 1.791 33.341 31.823 -0.455 0.000 0.996 42 V HN 0.791 nan 8.190 nan 0.000 0.425 43 V N 4.808 124.911 119.914 0.315 0.000 2.686 43 V HA 1.023 5.143 4.120 -0.001 0.000 0.306 43 V C -0.220 176.018 176.094 0.240 0.000 1.065 43 V CA 0.519 63.023 62.300 0.339 0.000 0.894 43 V CB 1.820 33.842 31.823 0.331 0.000 1.004 43 V HN 1.089 nan 8.190 nan 0.000 0.424 44 G N 3.218 112.125 108.800 0.178 0.000 2.742 44 G HA2 0.503 4.462 3.960 -0.001 0.000 0.296 44 G HA3 0.503 4.462 3.960 -0.001 0.000 0.296 44 G C 0.578 175.520 174.900 0.070 0.000 1.436 44 G CA 0.067 45.238 45.100 0.118 0.000 0.928 44 G HN 1.286 nan 8.290 nan 0.000 0.520 45 G N 0.224 109.046 108.800 0.037 0.000 2.479 45 G HA2 0.125 4.085 3.960 -0.001 0.000 0.220 45 G HA3 0.125 4.085 3.960 -0.001 0.000 0.220 45 G C 1.179 176.069 174.900 -0.017 0.000 1.115 45 G CA 1.546 46.637 45.100 -0.015 0.000 0.757 45 G HN 1.336 nan 8.290 nan 0.000 0.560 46 S N 0.696 116.399 115.700 0.005 0.000 2.652 46 S HA 0.444 4.913 4.470 -0.001 0.000 0.270 46 S C -0.090 174.518 174.600 0.014 0.000 1.243 46 S CA -0.365 57.834 58.200 -0.002 0.000 0.999 46 S CB 1.594 64.790 63.200 -0.006 0.000 0.973 46 S HN 0.342 nan 8.310 nan 0.000 0.544 47 D N -0.099 120.308 120.400 0.012 0.000 2.414 47 D HA 0.107 4.747 4.640 -0.001 0.000 0.251 47 D C 0.650 177.003 176.300 0.088 0.000 1.252 47 D CA -0.772 53.259 54.000 0.051 0.000 0.999 47 D CB -0.038 40.784 40.800 0.037 0.000 1.093 47 D HN 0.397 nan 8.370 nan 0.000 0.515 48 F N 0.437 120.393 119.950 0.011 0.000 2.113 48 F HA 0.006 4.532 4.527 -0.001 0.000 0.297 48 F C 2.345 178.137 175.800 -0.015 0.000 1.103 48 F CA 1.811 59.822 58.000 0.018 0.000 1.248 48 F CB -0.767 38.282 39.000 0.081 0.000 0.999 48 F HN 0.397 nan 8.300 nan 0.000 0.475 49 A N 1.087 123.820 122.820 -0.145 0.000 1.884 49 A HA -0.277 4.043 4.320 -0.001 0.000 0.219 49 A C 2.324 179.778 177.584 -0.218 0.000 1.197 49 A CA 2.205 54.117 52.037 -0.209 0.000 0.637 49 A CB -0.821 18.150 19.000 -0.049 0.000 0.827 49 A HN 0.361 nan 8.150 nan 0.000 0.450 50 K N -0.483 119.838 120.400 -0.132 0.000 2.057 50 K HA -0.160 4.159 4.320 -0.001 0.000 0.207 50 K C 2.213 178.728 176.600 -0.142 0.000 1.049 50 K CA 1.788 58.010 56.287 -0.108 0.000 0.931 50 K CB -0.476 31.989 32.500 -0.058 0.000 0.714 50 K HN 0.746 nan 8.250 nan 0.000 0.440 51 Q N 0.420 120.117 119.800 -0.171 0.000 2.119 51 Q HA -0.114 4.225 4.340 -0.001 0.000 0.201 51 Q C 2.118 177.964 176.000 -0.256 0.000 0.972 51 Q CA 1.254 56.950 55.803 -0.178 0.000 0.847 51 Q CB -0.066 28.592 28.738 -0.133 0.000 0.903 51 Q HN 0.220 nan 8.270 nan 0.000 0.433 52 K N 0.970 121.115 120.400 -0.425 0.000 2.148 52 K HA -0.211 4.108 4.320 -0.001 0.000 0.204 52 K C 1.974 178.435 176.600 -0.232 0.000 1.050 52 K CA 1.203 57.243 56.287 -0.410 0.000 0.942 52 K CB 0.103 32.215 32.500 -0.647 0.000 0.724 52 K HN 0.206 nan 8.250 nan 0.000 0.446 53 E N 0.566 120.649 120.200 -0.195 0.000 2.051 53 E HA -0.253 4.097 4.350 -0.001 0.000 0.192 53 E C 1.821 178.357 176.600 -0.106 0.000 0.991 53 E CA 1.428 57.752 56.400 -0.128 0.000 0.799 53 E CB 0.061 29.698 29.700 -0.105 0.000 0.748 53 E HN 0.382 nan 8.360 nan 0.000 0.449 54 Q N -0.620 119.115 119.800 -0.108 0.000 2.137 54 Q HA -0.061 4.278 4.340 -0.001 0.000 0.198 54 Q C 1.716 177.664 176.000 -0.087 0.000 0.960 54 Q CA 0.642 56.390 55.803 -0.092 0.000 0.847 54 Q CB 0.263 28.949 28.738 -0.086 0.000 0.915 54 Q HN 0.270 nan 8.270 nan 0.000 0.448 55 L N -0.938 120.233 121.223 -0.087 0.000 2.640 55 L HA 0.283 4.622 4.340 -0.001 0.000 0.230 55 L C 0.722 177.578 176.870 -0.023 0.000 1.123 55 L CA 0.964 55.782 54.840 -0.037 0.000 0.900 55 L CB 0.045 42.093 42.059 -0.018 0.000 1.146 55 L HN 0.246 nan 8.230 nan 0.000 0.484 56 G N -0.146 108.617 108.800 -0.062 0.000 2.661 56 G HA2 -0.223 3.737 3.960 -0.001 0.000 0.685 56 G HA3 -0.223 3.737 3.960 -0.001 0.000 0.685 56 G C 0.363 175.222 174.900 -0.069 0.000 1.298 56 G CA -0.055 45.012 45.100 -0.056 0.000 0.855 56 G HN 0.080 nan 8.290 nan 0.000 0.560 57 E N -0.387 119.778 120.200 -0.058 0.000 2.285 57 E HA 0.092 4.441 4.350 -0.001 0.000 0.194 57 E C 2.509 179.090 176.600 -0.031 0.000 0.997 57 E CA 1.539 57.904 56.400 -0.059 0.000 0.845 57 E CB -0.023 29.651 29.700 -0.044 0.000 0.782 57 E HN 0.929 nan 8.360 nan 0.000 0.491 58 S N -0.268 115.421 115.700 -0.017 0.000 2.710 58 S HA 0.066 4.536 4.470 -0.001 0.000 0.224 58 S C 1.710 176.328 174.600 0.028 0.000 0.948 58 S CA -0.278 57.921 58.200 -0.002 0.000 0.949 58 S CB -0.443 62.749 63.200 -0.014 0.000 0.778 58 S HN 0.370 nan 8.310 nan 0.000 0.498 59 I N 1.097 121.693 120.570 0.043 0.000 2.143 59 I HA -0.276 3.894 4.170 -0.001 0.000 0.245 59 I C 1.883 178.107 176.117 0.179 0.000 1.068 59 I CA 1.784 63.164 61.300 0.133 0.000 1.326 59 I CB -0.078 37.932 38.000 0.018 0.000 1.028 59 I HN 0.421 nan 8.210 nan 0.000 0.412 60 L N 0.023 121.295 121.223 0.083 0.000 2.291 60 L HA -0.148 4.192 4.340 -0.001 0.000 0.214 60 L C 2.113 179.008 176.870 0.041 0.000 1.120 60 L CA 0.762 55.622 54.840 0.032 0.000 0.799 60 L CB -0.425 41.590 42.059 -0.073 0.000 0.925 60 L HN 0.231 nan 8.230 nan 0.000 0.446 61 E N -0.484 119.734 120.200 0.030 0.000 2.250 61 E HA -0.097 4.252 4.350 -0.001 0.000 0.192 61 E C 1.481 178.066 176.600 -0.024 0.000 0.986 61 E CA 0.509 56.910 56.400 0.002 0.000 0.849 61 E CB 0.046 29.740 29.700 -0.011 0.000 0.797 61 E HN 0.303 nan 8.360 nan 0.000 0.482 62 D N -0.816 119.566 120.400 -0.029 0.000 2.289 62 D HA 0.027 4.666 4.640 -0.001 0.000 0.207 62 D C -0.289 175.745 176.300 -0.444 0.000 0.966 62 D CA 0.559 54.425 54.000 -0.223 0.000 0.868 62 D CB 0.286 40.935 40.800 -0.251 0.000 0.943 62 D HN 0.095 nan 8.370 nan 0.000 0.514 63 F N 0.592 120.555 119.950 0.021 0.000 2.540 63 F HA 0.230 4.757 4.527 -0.001 0.000 0.317 63 F C 1.241 177.077 175.800 0.060 0.000 1.104 63 F CA -0.994 57.047 58.000 0.069 0.000 0.913 63 F CB 2.018 41.073 39.000 0.092 0.000 1.170 63 F HN -0.359 nan 8.300 nan 0.000 0.450 64 D N 1.213 121.781 120.400 0.279 0.000 2.149 64 D HA -0.120 4.520 4.640 -0.001 0.000 0.201 64 D C -0.353 175.904 176.300 -0.072 0.000 0.972 64 D CA 1.738 55.803 54.000 0.109 0.000 0.835 64 D CB 0.152 41.066 40.800 0.190 0.000 0.966 64 D HN 0.293 nan 8.370 nan 0.000 0.476 65 Y N -0.310 120.093 120.300 0.172 0.000 2.425 65 Y HA 0.427 4.976 4.550 -0.001 0.000 0.344 65 Y C -0.195 175.654 175.900 -0.085 0.000 0.969 65 Y CA -0.902 57.194 58.100 -0.007 0.000 1.052 65 Y CB 2.354 40.801 38.460 -0.021 0.000 1.215 65 Y HN -0.407 nan 8.280 nan 0.000 0.451 66 V N 4.336 124.201 119.914 -0.083 0.000 2.483 66 V HA 0.401 4.520 4.120 -0.001 0.000 0.297 66 V C -1.149 174.846 176.094 -0.165 0.000 1.027 66 V CA -1.081 61.197 62.300 -0.037 0.000 0.855 66 V CB 1.226 33.110 31.823 0.101 0.000 0.995 66 V HN 0.563 nan 8.190 nan 0.000 0.424 67 F N 2.572 122.667 119.950 0.241 0.000 2.366 67 F HA 0.506 5.032 4.527 -0.001 0.000 0.366 67 F C 0.811 176.696 175.800 0.143 0.000 1.096 67 F CA -0.352 57.759 58.000 0.186 0.000 1.060 67 F CB 1.686 40.807 39.000 0.202 0.000 1.282 67 F HN 0.410 nan 8.300 nan 0.000 0.450 68 S N 1.567 117.427 115.700 0.267 0.000 2.616 68 S HA 0.274 4.743 4.470 -0.001 0.000 0.277 68 S C 0.008 174.662 174.600 0.090 0.000 1.234 68 S CA -1.005 57.308 58.200 0.188 0.000 1.028 68 S CB 0.937 64.276 63.200 0.233 0.000 0.988 68 S HN 0.711 nan 8.310 nan 0.000 0.522 69 E N 1.787 122.006 120.200 0.032 0.000 2.269 69 E HA -0.256 4.093 4.350 -0.001 0.000 0.223 69 E C -0.370 176.169 176.600 -0.101 0.000 1.244 69 E CA 0.148 56.511 56.400 -0.063 0.000 0.713 69 E CB -1.668 27.960 29.700 -0.120 0.000 1.178 69 E HN 0.676 nan 8.360 nan 0.000 0.370 70 N N -2.305 116.391 118.700 -0.007 0.000 2.778 70 N HA -0.260 4.480 4.740 -0.001 0.000 0.249 70 N C 0.783 176.359 175.510 0.109 0.000 1.069 70 N CA 2.050 55.107 53.050 0.011 0.000 0.831 70 N CB -1.481 36.951 38.487 -0.092 0.000 1.142 70 N HN 0.925 nan 8.380 nan 0.000 0.573 71 G N -1.000 107.923 108.800 0.206 0.000 2.179 71 G HA2 -0.289 3.671 3.960 -0.001 0.000 0.220 71 G HA3 -0.289 3.671 3.960 -0.001 0.000 0.220 71 G C 0.863 175.944 174.900 0.302 0.000 0.990 71 G CA 0.309 45.662 45.100 0.422 0.000 0.646 71 G HN 0.349 nan 8.290 nan 0.000 0.517 72 L N -0.493 120.669 121.223 -0.101 0.000 2.191 72 L HA 0.221 4.561 4.340 -0.001 0.000 0.212 72 L C 1.393 178.169 176.870 -0.157 0.000 1.103 72 L CA 0.926 55.609 54.840 -0.262 0.000 0.769 72 L CB -0.018 41.720 42.059 -0.535 0.000 0.908 72 L HN 0.335 nan 8.230 nan 0.000 0.438 73 L N 0.625 121.781 121.223 -0.112 0.000 2.343 73 L HA 0.658 4.997 4.340 -0.001 0.000 0.278 73 L C -0.866 175.881 176.870 -0.206 0.000 0.996 73 L CA -0.319 54.394 54.840 -0.212 0.000 0.831 73 L CB 1.560 43.520 42.059 -0.165 0.000 1.232 73 L HN -0.104 nan 8.230 nan 0.000 0.413 74 A N 4.695 127.229 122.820 -0.476 0.000 2.356 74 A HA 0.735 5.054 4.320 -0.001 0.000 0.310 74 A C -1.961 175.182 177.584 -0.734 0.000 1.075 74 A CA -0.351 51.356 52.037 -0.551 0.000 0.746 74 A CB 1.148 19.674 19.000 -0.789 0.000 1.221 74 A HN 0.653 nan 8.150 nan 0.000 0.443 75 Y N 0.842 120.993 120.300 -0.248 0.000 2.429 75 Y HA 0.658 5.207 4.550 -0.001 0.000 0.342 75 Y C 0.279 176.247 175.900 0.113 0.000 1.004 75 Y CA -0.498 57.586 58.100 -0.026 0.000 1.075 75 Y CB 2.338 40.728 38.460 -0.116 0.000 1.214 75 Y HN 0.658 nan 8.280 nan 0.000 0.455 76 K N 2.148 122.694 120.400 0.244 0.000 2.507 76 K HA 0.258 4.578 4.320 -0.001 0.000 0.251 76 K C -1.282 175.223 176.600 -0.158 0.000 0.943 76 K CA -0.476 55.683 56.287 -0.214 0.000 0.794 76 K CB 1.064 33.215 32.500 -0.581 0.000 1.188 76 K HN 0.772 nan 8.250 nan 0.000 0.428 77 D N 3.087 123.370 120.400 -0.195 0.000 2.772 77 D HA -0.188 4.452 4.640 -0.001 0.000 0.233 77 D C 0.621 176.906 176.300 -0.024 0.000 1.143 77 D CA 1.933 55.873 54.000 -0.099 0.000 0.700 77 D CB -1.171 39.562 40.800 -0.111 0.000 1.076 77 D HN 1.099 nan 8.370 nan 0.000 0.430 78 G N -0.521 108.288 108.800 0.016 0.000 2.179 78 G HA2 -0.356 3.603 3.960 -0.001 0.000 0.260 78 G HA3 -0.356 3.603 3.960 -0.001 0.000 0.260 78 G C 0.259 175.226 174.900 0.113 0.000 0.977 78 G CA 0.668 45.789 45.100 0.035 0.000 0.641 78 G HN 0.614 nan 8.290 nan 0.000 0.533 79 K N 0.628 121.125 120.400 0.162 0.000 2.397 79 K HA 0.453 4.773 4.320 -0.001 0.000 0.253 79 K C -0.111 176.577 176.600 0.148 0.000 0.932 79 K CA -0.754 55.623 56.287 0.150 0.000 0.795 79 K CB 1.363 33.900 32.500 0.060 0.000 1.159 79 K HN 0.206 nan 8.250 nan 0.000 0.424 80 E N 3.812 123.988 120.200 -0.041 0.000 2.415 80 E HA -0.028 4.321 4.350 -0.001 0.000 0.263 80 E C -0.269 176.262 176.600 -0.115 0.000 0.995 80 E CA 0.142 56.307 56.400 -0.392 0.000 0.915 80 E CB 0.333 29.719 29.700 -0.523 0.000 0.951 80 E HN 0.582 nan 8.360 nan 0.000 0.449 81 F N 2.454 122.240 119.950 -0.272 0.000 2.871 81 F HA 0.369 4.895 4.527 -0.001 0.000 0.344 81 F C -0.389 175.347 175.800 -0.108 0.000 1.078 81 F CA -0.645 57.263 58.000 -0.153 0.000 1.149 81 F CB 0.401 39.338 39.000 -0.104 0.000 1.087 81 F HN 0.422 nan 8.300 nan 0.000 0.557 82 H N 1.105 119.660 119.070 -0.857 0.000 3.029 82 H HA 0.648 5.203 4.556 -0.001 0.000 0.358 82 H C -1.456 173.576 175.328 -0.494 0.000 1.129 82 H CA -0.976 54.679 56.048 -0.654 0.000 1.230 82 H CB 1.652 30.803 29.762 -1.019 0.000 1.827 82 H HN 0.231 nan 8.280 nan 0.000 0.530 83 R N 4.485 124.554 120.500 -0.718 0.000 2.531 83 R HA 0.350 4.689 4.340 -0.001 0.000 0.293 83 R C -1.643 174.330 176.300 -0.545 0.000 1.124 83 R CA -0.480 55.309 56.100 -0.518 0.000 0.945 83 R CB 0.851 30.945 30.300 -0.343 0.000 1.195 83 R HN 0.828 nan 8.270 nan 0.000 0.433 84 N N 1.185 119.607 118.700 -0.464 0.000 2.380 84 N HA 0.532 5.271 4.740 -0.001 0.000 0.290 84 N C -1.550 173.822 175.510 -0.230 0.000 1.236 84 N CA -0.525 52.348 53.050 -0.295 0.000 0.780 84 N CB 1.941 40.303 38.487 -0.209 0.000 1.438 84 N HN 0.608 nan 8.380 nan 0.000 0.491 85 S N 0.749 116.410 115.700 -0.066 0.000 2.607 85 S HA 0.238 4.707 4.470 -0.001 0.000 0.273 85 S C 0.363 175.113 174.600 0.251 0.000 1.148 85 S CA -0.729 57.473 58.200 0.003 0.000 0.833 85 S CB 1.351 64.535 63.200 -0.028 0.000 1.130 85 S HN 0.475 nan 8.310 nan 0.000 0.470 86 L N 1.343 122.676 121.223 0.183 0.000 2.042 86 L HA 0.075 4.415 4.340 -0.001 0.000 0.210 86 L C 2.103 178.996 176.870 0.038 0.000 1.076 86 L CA 1.696 56.558 54.840 0.037 0.000 0.749 86 L CB -0.822 41.030 42.059 -0.345 0.000 0.893 86 L HN 0.863 nan 8.230 nan 0.000 0.432 87 L N -0.999 120.312 121.223 0.147 0.000 2.083 87 L HA -0.248 4.091 4.340 -0.001 0.000 0.209 87 L C 2.729 179.659 176.870 0.099 0.000 1.083 87 L CA 1.451 56.413 54.840 0.203 0.000 0.752 87 L CB -0.195 42.021 42.059 0.262 0.000 0.899 87 L HN 0.315 nan 8.230 nan 0.000 0.433 88 R N -0.708 119.851 120.500 0.099 0.000 2.090 88 R HA -0.063 4.277 4.340 -0.001 0.000 0.228 88 R C 2.337 178.691 176.300 0.090 0.000 1.110 88 R CA 1.222 57.372 56.100 0.082 0.000 0.973 88 R CB -0.414 29.934 30.300 0.079 0.000 0.869 88 R HN 0.395 nan 8.270 nan 0.000 0.440 89 A N 0.759 123.657 122.820 0.130 0.000 1.877 89 A HA -0.110 4.210 4.320 -0.001 0.000 0.216 89 A C 2.085 179.644 177.584 -0.042 0.000 1.186 89 A CA 1.179 53.262 52.037 0.078 0.000 0.620 89 A CB -0.461 18.541 19.000 0.003 0.000 0.822 89 A HN 0.198 nan 8.150 nan 0.000 0.443 90 L N -1.826 119.350 121.223 -0.077 0.000 2.168 90 L HA 0.266 4.605 4.340 -0.001 0.000 0.203 90 L C 1.308 178.119 176.870 -0.098 0.000 1.078 90 L CA 0.678 55.439 54.840 -0.132 0.000 0.780 90 L CB -0.534 41.457 42.059 -0.114 0.000 0.939 90 L HN 0.686 nan 8.230 nan 0.000 0.451 91 G N 0.006 108.788 108.800 -0.030 0.000 2.712 91 G HA2 -0.294 3.665 3.960 -0.001 0.000 0.686 91 G HA3 -0.294 3.665 3.960 -0.001 0.000 0.686 91 G C 0.017 174.909 174.900 -0.013 0.000 1.321 91 G CA 0.044 45.133 45.100 -0.020 0.000 0.813 91 G HN 0.237 nan 8.290 nan 0.000 0.599 92 N N -0.067 118.628 118.700 -0.008 0.000 2.069 92 N HA -0.107 4.632 4.740 -0.001 0.000 0.191 92 N C 2.011 177.519 175.510 -0.002 0.000 1.031 92 N CA 2.543 55.585 53.050 -0.013 0.000 0.852 92 N CB -0.099 38.378 38.487 -0.017 0.000 1.018 92 N HN 0.712 nan 8.380 nan 0.000 0.423 93 E N -0.075 120.123 120.200 -0.002 0.000 2.051 93 E HA -0.166 4.183 4.350 -0.001 0.000 0.192 93 E C 1.824 178.443 176.600 0.032 0.000 0.991 93 E CA 0.999 57.409 56.400 0.016 0.000 0.799 93 E CB 0.002 29.711 29.700 0.015 0.000 0.748 93 E HN 0.424 nan 8.360 nan 0.000 0.449 94 K N 0.350 120.730 120.400 -0.033 0.000 2.097 94 K HA -0.096 4.223 4.320 -0.001 0.000 0.205 94 K C 2.202 178.849 176.600 0.079 0.000 1.050 94 K CA 0.857 57.085 56.287 -0.098 0.000 0.938 94 K CB -0.041 32.157 32.500 -0.503 0.000 0.718 94 K HN 0.000 nan 8.250 nan 0.000 0.442 95 V N 1.325 121.299 119.914 0.100 0.000 2.295 95 V HA -0.220 3.899 4.120 -0.001 0.000 0.246 95 V C 2.356 178.564 176.094 0.190 0.000 1.049 95 V CA 1.920 64.368 62.300 0.248 0.000 1.024 95 V CB -0.379 31.546 31.823 0.170 0.000 0.648 95 V HN 0.271 nan 8.190 nan 0.000 0.447 96 V N 0.100 120.069 119.914 0.092 0.000 2.453 96 V HA -0.099 4.020 4.120 -0.001 0.000 0.247 96 V C 2.448 178.595 176.094 0.088 0.000 1.048 96 V CA 2.034 64.374 62.300 0.067 0.000 1.049 96 V CB -0.693 31.146 31.823 0.026 0.000 0.672 96 V HN 0.404 nan 8.190 nan 0.000 0.457 97 A N -0.101 122.790 122.820 0.118 0.000 1.883 97 A HA -0.191 4.128 4.320 -0.001 0.000 0.217 97 A C 2.140 179.765 177.584 0.068 0.000 1.186 97 A CA 2.212 54.340 52.037 0.151 0.000 0.624 97 A CB -1.050 18.093 19.000 0.238 0.000 0.822 97 A HN 0.753 nan 8.150 nan 0.000 0.444 98 F N 0.267 120.068 119.950 -0.249 0.000 2.102 98 F HA -0.136 4.390 4.527 -0.002 0.000 0.298 98 F C 2.319 177.986 175.800 -0.222 0.000 1.105 98 F CA 1.954 59.662 58.000 -0.487 0.000 1.239 98 F CB -0.227 38.425 39.000 -0.579 0.000 0.991 98 F HN 0.032 nan 8.300 nan 0.000 0.474 99 V N 0.531 120.436 119.914 -0.014 0.000 2.358 99 V HA -0.291 3.828 4.120 -0.001 0.000 0.246 99 V C 2.353 178.407 176.094 -0.067 0.000 1.047 99 V CA 2.048 64.331 62.300 -0.027 0.000 1.035 99 V CB -0.551 31.336 31.823 0.107 0.000 0.658 99 V HN 0.272 nan 8.190 nan 0.000 0.452 100 K N -0.053 120.330 120.400 -0.029 0.000 2.032 100 K HA -0.269 4.050 4.320 -0.001 0.000 0.209 100 K C 2.255 178.840 176.600 -0.025 0.000 1.048 100 K CA 1.818 58.074 56.287 -0.052 0.000 0.927 100 K CB -0.223 32.300 32.500 0.038 0.000 0.712 100 K HN 0.199 nan 8.250 nan 0.000 0.441 101 K N 1.180 121.610 120.400 0.049 0.000 2.057 101 K HA -0.105 4.214 4.320 -0.001 0.000 0.207 101 K C 1.936 178.505 176.600 -0.051 0.000 1.049 101 K CA 1.549 57.879 56.287 0.071 0.000 0.931 101 K CB -0.621 31.961 32.500 0.138 0.000 0.714 101 K HN 0.144 nan 8.250 nan 0.000 0.440 102 C N 0.448 119.632 119.300 -0.192 0.000 2.398 102 C HA -0.104 4.355 4.460 -0.001 0.000 0.276 102 C C 2.548 177.486 174.990 -0.087 0.000 1.222 102 C CA 0.912 59.837 59.018 -0.155 0.000 1.746 102 C CB -1.044 26.582 27.740 -0.189 0.000 2.039 102 C HN 0.484 nan 8.230 nan 0.000 0.470 103 L N -0.807 120.344 121.223 -0.120 0.000 2.056 103 L HA -0.152 4.187 4.340 -0.001 0.000 0.207 103 L C 2.461 179.232 176.870 -0.165 0.000 1.078 103 L CA 1.673 56.415 54.840 -0.163 0.000 0.749 103 L CB -0.818 41.114 42.059 -0.211 0.000 0.901 103 L HN 0.507 nan 8.230 nan 0.000 0.433 104 H N -1.005 118.022 119.070 -0.072 0.000 2.293 104 H HA -0.194 4.361 4.556 -0.001 0.000 0.300 104 H C 2.120 177.406 175.328 -0.071 0.000 1.082 104 H CA 1.189 57.196 56.048 -0.068 0.000 1.308 104 H CB 0.111 29.840 29.762 -0.056 0.000 1.375 104 H HN 0.045 nan 8.280 nan 0.000 0.495 105 L N 0.477 121.740 121.223 0.066 0.000 2.013 105 L HA -0.204 4.135 4.340 -0.001 0.000 0.212 105 L C 2.281 179.151 176.870 -0.000 0.000 1.073 105 L CA 1.594 56.446 54.840 0.019 0.000 0.753 105 L CB -0.790 41.275 42.059 0.010 0.000 0.890 105 L HN 0.375 nan 8.230 nan 0.000 0.432 106 I N -1.226 119.324 120.570 -0.034 0.000 2.315 106 I HA -0.257 3.912 4.170 -0.001 0.000 0.248 106 I C 2.501 178.530 176.117 -0.148 0.000 1.117 106 I CA 0.989 62.239 61.300 -0.084 0.000 1.404 106 I CB -0.430 37.489 38.000 -0.136 0.000 1.071 106 I HN 0.215 nan 8.210 nan 0.000 0.419 107 A N 0.241 122.968 122.820 -0.155 0.000 1.940 107 A HA -0.234 4.085 4.320 -0.001 0.000 0.219 107 A C 1.789 179.335 177.584 -0.063 0.000 1.176 107 A CA 1.977 53.933 52.037 -0.135 0.000 0.631 107 A CB -0.450 18.492 19.000 -0.095 0.000 0.814 107 A HN 0.338 nan 8.150 nan 0.000 0.446 108 D N -0.538 119.846 120.400 -0.028 0.000 2.340 108 D HA 0.162 4.801 4.640 -0.001 0.000 0.220 108 D C 0.325 176.622 176.300 -0.005 0.000 1.039 108 D CA 0.034 54.027 54.000 -0.011 0.000 0.866 108 D CB -0.106 40.692 40.800 -0.004 0.000 0.913 108 D HN 0.382 nan 8.370 nan 0.000 0.523 109 L N 0.977 122.199 121.223 -0.002 0.000 2.456 109 L HA 0.027 4.366 4.340 -0.001 0.000 0.272 109 L C 0.598 177.483 176.870 0.025 0.000 1.189 109 L CA 0.086 54.940 54.840 0.023 0.000 0.846 109 L CB 0.469 42.556 42.059 0.047 0.000 1.111 109 L HN -0.204 nan 8.230 nan 0.000 0.475 110 D N 4.648 125.068 120.400 0.034 0.000 2.540 110 D HA 0.354 4.994 4.640 -0.001 0.000 0.251 110 D C -0.551 175.779 176.300 0.050 0.000 1.159 110 D CA -0.337 53.682 54.000 0.032 0.000 0.974 110 D CB 0.111 40.923 40.800 0.020 0.000 0.996 110 D HN 0.335 nan 8.370 nan 0.000 0.512 111 I N -1.029 119.583 120.570 0.071 0.000 2.740 111 I HA 0.597 4.766 4.170 -0.001 0.000 0.303 111 I C -1.642 174.530 176.117 0.092 0.000 1.044 111 I CA -2.306 59.054 61.300 0.100 0.000 1.064 111 I CB 1.899 40.006 38.000 0.179 0.000 1.249 111 I HN -0.155 nan 8.210 nan 0.000 0.433 112 P HA -0.040 nan 4.420 nan 0.000 0.215 112 P C 0.013 177.365 177.300 0.085 0.000 1.153 112 P CA 0.956 64.102 63.100 0.076 0.000 0.853 112 P CB 0.059 31.802 31.700 0.072 0.000 0.788 113 V N -0.015 119.969 119.914 0.117 0.000 2.531 113 V HA 0.354 4.473 4.120 -0.001 0.000 0.301 113 V C -0.389 175.780 176.094 0.125 0.000 1.034 113 V CA -0.575 61.790 62.300 0.108 0.000 0.865 113 V CB 1.832 33.717 31.823 0.104 0.000 0.995 113 V HN -0.030 nan 8.190 nan 0.000 0.424 114 Q N 3.631 123.510 119.800 0.131 0.000 2.379 114 Q HA 0.648 4.988 4.340 -0.001 0.000 0.278 114 Q C -0.483 175.636 176.000 0.198 0.000 1.068 114 Q CA -0.905 55.031 55.803 0.221 0.000 0.816 114 Q CB 3.427 32.330 28.738 0.275 0.000 1.387 114 Q HN 0.544 nan 8.270 nan 0.000 0.413 115 R N 0.010 120.606 120.500 0.161 0.000 3.319 115 R HA 0.594 4.934 4.340 -0.001 0.000 0.126 115 R C 0.026 176.270 176.300 -0.092 0.000 1.797 115 R CA 0.417 56.520 56.100 0.006 0.000 1.391 115 R CB 0.078 30.320 30.300 -0.095 0.000 1.312 115 R HN 0.750 nan 8.270 nan 0.000 0.455 116 G N -0.725 107.746 108.800 -0.549 0.000 2.576 116 G HA2 0.384 4.343 3.960 -0.001 0.000 0.290 116 G HA3 0.384 4.343 3.960 -0.001 0.000 0.290 116 G C -1.334 173.067 174.900 -0.832 0.000 1.442 116 G CA 0.000 44.710 45.100 -0.650 0.000 0.792 116 G HN 0.140 nan 8.290 nan 0.000 0.491 117 T N 0.299 114.543 114.554 -0.516 0.000 3.318 117 T HA -0.203 4.146 4.350 -0.001 0.000 0.428 117 T C 0.642 175.111 174.700 -0.384 0.000 0.768 117 T CA 1.416 63.337 62.100 -0.299 0.000 2.218 117 T CB -1.440 67.314 68.868 -0.190 0.000 1.689 117 T HN 0.584 nan 8.240 nan 0.000 0.671 118 F N -0.350 119.584 119.950 -0.027 0.000 2.374 118 F HA 0.291 4.818 4.527 -0.001 0.000 0.291 118 F C 1.393 177.170 175.800 -0.037 0.000 1.084 118 F CA 0.035 58.007 58.000 -0.046 0.000 1.413 118 F CB 0.707 39.682 39.000 -0.041 0.000 1.099 118 F HN 0.307 nan 8.300 nan 0.000 0.534 119 V N 0.830 120.856 119.914 0.188 0.000 2.409 119 V HA 0.245 4.364 4.120 -0.001 0.000 0.290 119 V C -0.671 175.526 176.094 0.173 0.000 1.017 119 V CA -1.016 61.379 62.300 0.160 0.000 0.841 119 V CB 1.488 33.410 31.823 0.167 0.000 1.003 119 V HN 0.041 nan 8.190 nan 0.000 0.426 120 E N 3.751 124.047 120.200 0.159 0.000 2.156 120 E HA 0.438 4.787 4.350 -0.001 0.000 0.279 120 E C -1.469 175.276 176.600 0.242 0.000 0.965 120 E CA -0.697 55.798 56.400 0.157 0.000 0.789 120 E CB 1.250 30.991 29.700 0.068 0.000 1.098 120 E HN 0.529 nan 8.360 nan 0.000 0.397 121 F N 5.499 125.509 119.950 0.099 0.000 2.371 121 F HA 0.370 4.897 4.527 -0.001 0.000 0.363 121 F C -0.327 175.458 175.800 -0.026 0.000 1.122 121 F CA -0.388 57.640 58.000 0.047 0.000 1.129 121 F CB 0.321 39.362 39.000 0.068 0.000 1.173 121 F HN 0.388 nan 8.300 nan 0.000 0.489 122 R N 3.880 124.048 120.500 -0.554 0.000 2.902 122 R HA 0.214 4.553 4.340 -0.001 0.000 0.258 122 R C 1.094 177.024 176.300 -0.616 0.000 1.071 122 R CA -0.964 54.892 56.100 -0.407 0.000 1.024 122 R CB 0.865 31.037 30.300 -0.214 0.000 1.184 122 R HN 0.644 nan 8.270 nan 0.000 0.492 123 N N 0.414 118.907 118.700 -0.345 0.000 2.205 123 N HA -0.131 4.608 4.740 -0.001 0.000 0.186 123 N C 0.941 176.294 175.510 -0.261 0.000 1.015 123 N CA 1.627 54.505 53.050 -0.286 0.000 0.862 123 N CB 0.078 38.468 38.487 -0.163 0.000 0.986 123 N HN 0.739 nan 8.380 nan 0.000 0.429 124 G N 0.128 108.795 108.800 -0.220 0.000 3.228 124 G HA2 0.332 4.291 3.960 -0.001 0.000 0.245 124 G HA3 0.332 4.291 3.960 -0.001 0.000 0.245 124 G C 0.340 175.224 174.900 -0.027 0.000 1.051 124 G CA -0.072 44.996 45.100 -0.054 0.000 0.809 124 G HN 0.423 nan 8.290 nan 0.000 0.531 125 M N -2.152 117.286 119.600 -0.269 0.000 2.755 125 M HA 0.570 5.049 4.480 -0.001 0.000 0.276 125 M C -2.018 174.042 176.300 -0.400 0.000 1.129 125 M CA -0.914 54.250 55.300 -0.227 0.000 0.832 125 M CB 1.000 33.611 32.600 0.019 0.000 1.700 125 M HN -0.186 nan 8.290 nan 0.000 0.518 126 F N 1.499 121.413 119.950 -0.060 0.000 2.385 126 F HA 0.511 5.037 4.527 -0.001 0.000 0.336 126 F C 0.534 176.346 175.800 0.020 0.000 1.100 126 F CA -0.239 57.769 58.000 0.013 0.000 1.116 126 F CB 0.902 39.967 39.000 0.109 0.000 1.166 126 F HN 0.614 nan 8.300 nan 0.000 0.511 127 N N 2.288 121.095 118.700 0.177 0.000 2.407 127 N HA 0.485 5.224 4.740 -0.001 0.000 0.277 127 N C -1.921 173.571 175.510 -0.030 0.000 0.995 127 N CA -0.195 52.886 53.050 0.052 0.000 0.903 127 N CB 1.699 40.202 38.487 0.027 0.000 1.218 127 N HN 0.385 nan 8.380 nan 0.000 0.487 128 V N 1.940 121.687 119.914 -0.278 0.000 2.487 128 V HA 0.436 4.555 4.120 -0.001 0.000 0.298 128 V C -0.197 175.649 176.094 -0.413 0.000 1.028 128 V CA -0.695 61.359 62.300 -0.410 0.000 0.860 128 V CB 1.439 32.816 31.823 -0.744 0.000 0.991 128 V HN 0.682 nan 8.190 nan 0.000 0.427 129 S N 5.470 121.082 115.700 -0.147 0.000 2.733 129 S HA 0.535 5.004 4.470 -0.001 0.000 0.294 129 S C -2.058 172.559 174.600 0.029 0.000 1.149 129 S CA -1.313 56.828 58.200 -0.099 0.000 1.034 129 S CB 2.177 65.290 63.200 -0.146 0.000 1.015 129 S HN 0.502 nan 8.310 nan 0.000 0.486 130 P HA 0.001 nan 4.420 nan 0.000 0.217 130 P C 1.267 178.625 177.300 0.097 0.000 1.150 130 P CA 0.612 63.762 63.100 0.083 0.000 0.832 130 P CB 0.143 31.926 31.700 0.139 0.000 0.787 131 I N -2.365 118.075 120.570 -0.217 0.000 2.852 131 I HA 0.223 4.393 4.170 -0.001 0.000 0.264 131 I C 0.460 176.505 176.117 -0.120 0.000 1.179 131 I CA 0.731 61.945 61.300 -0.143 0.000 1.480 131 I CB -0.254 37.485 38.000 -0.435 0.000 1.111 131 I HN 0.040 nan 8.210 nan 0.000 0.441 132 G N 1.576 110.197 108.800 -0.298 0.000 2.785 132 G HA2 -0.220 3.739 3.960 -0.001 0.000 0.686 132 G HA3 -0.220 3.739 3.960 -0.001 0.000 0.686 132 G C 0.374 175.036 174.900 -0.396 0.000 1.155 132 G CA -0.143 44.559 45.100 -0.664 0.000 0.760 132 G HN 0.481 nan 8.290 nan 0.000 0.624 133 R N 0.818 121.127 120.500 -0.319 0.000 2.280 133 R HA 0.010 4.349 4.340 -0.001 0.000 0.207 133 R C 0.837 177.038 176.300 -0.166 0.000 1.043 133 R CA 0.842 56.826 56.100 -0.193 0.000 1.006 133 R CB -0.047 30.177 30.300 -0.127 0.000 0.885 133 R HN 0.380 nan 8.270 nan 0.000 0.467 134 N N 1.924 120.496 118.700 -0.212 0.000 2.466 134 N HA 0.011 4.750 4.740 -0.001 0.000 0.211 134 N C 0.378 175.818 175.510 -0.116 0.000 1.256 134 N CA 0.272 53.234 53.050 -0.147 0.000 0.840 134 N CB -0.103 38.294 38.487 -0.150 0.000 1.079 134 N HN 0.379 nan 8.380 nan 0.000 0.466 135 C N -0.946 118.287 119.300 -0.111 0.000 2.325 135 C HA 0.711 5.170 4.460 -0.001 0.000 0.370 135 C C 1.418 176.385 174.990 -0.038 0.000 1.217 135 C CA -1.231 57.747 59.018 -0.067 0.000 2.254 135 C CB 0.746 28.446 27.740 -0.066 0.000 2.282 135 C HN 0.366 nan 8.230 nan 0.000 0.564 136 S N 0.380 116.071 115.700 -0.016 0.000 2.645 136 S HA 0.212 4.681 4.470 -0.001 0.000 0.266 136 S C 0.854 175.458 174.600 0.006 0.000 1.258 136 S CA 0.391 58.589 58.200 -0.004 0.000 0.990 136 S CB 0.885 64.087 63.200 0.003 0.000 0.967 136 S HN 0.944 nan 8.310 nan 0.000 0.556 137 Q N 0.355 120.161 119.800 0.010 0.000 2.119 137 Q HA -0.100 4.239 4.340 -0.001 0.000 0.201 137 Q C 2.232 178.250 176.000 0.030 0.000 0.972 137 Q CA 2.042 57.857 55.803 0.019 0.000 0.847 137 Q CB -0.648 28.099 28.738 0.016 0.000 0.903 137 Q HN 0.897 nan 8.270 nan 0.000 0.433 138 Q N -0.265 119.551 119.800 0.026 0.000 2.170 138 Q HA -0.194 4.145 4.340 -0.001 0.000 0.203 138 Q C 1.586 177.614 176.000 0.045 0.000 0.976 138 Q CA 1.589 57.412 55.803 0.032 0.000 0.858 138 Q CB 0.058 28.811 28.738 0.025 0.000 0.907 138 Q HN 0.541 nan 8.270 nan 0.000 0.433 139 E N -0.392 119.835 120.200 0.045 0.000 2.152 139 E HA -0.132 4.218 4.350 -0.001 0.000 0.192 139 E C 2.074 178.734 176.600 0.102 0.000 0.983 139 E CA 0.545 56.983 56.400 0.064 0.000 0.818 139 E CB 0.127 29.852 29.700 0.042 0.000 0.758 139 E HN 0.278 nan 8.360 nan 0.000 0.467 140 R N 0.839 121.387 120.500 0.081 0.000 2.075 140 R HA -0.126 4.213 4.340 -0.001 0.000 0.232 140 R C 1.725 178.111 176.300 0.143 0.000 1.126 140 R CA 1.413 57.582 56.100 0.114 0.000 0.963 140 R CB -0.174 30.169 30.300 0.071 0.000 0.858 140 R HN 0.143 nan 8.270 nan 0.000 0.435 141 D N 0.730 121.185 120.400 0.092 0.000 2.084 141 D HA -0.149 4.490 4.640 -0.001 0.000 0.194 141 D C 1.796 178.139 176.300 0.072 0.000 0.990 141 D CA 1.316 55.359 54.000 0.071 0.000 0.826 141 D CB -0.226 40.602 40.800 0.046 0.000 0.971 141 D HN 0.292 nan 8.370 nan 0.000 0.453 142 E N -0.207 120.041 120.200 0.080 0.000 2.038 142 E HA -0.182 4.167 4.350 -0.001 0.000 0.195 142 E C 1.935 178.584 176.600 0.082 0.000 1.000 142 E CA 0.768 57.209 56.400 0.069 0.000 0.803 142 E CB -0.295 29.452 29.700 0.078 0.000 0.750 142 E HN 0.243 nan 8.360 nan 0.000 0.448 143 F N 1.961 121.924 119.950 0.022 0.000 2.126 143 F HA -0.217 4.310 4.527 -0.001 0.000 0.299 143 F C 2.309 178.125 175.800 0.026 0.000 1.096 143 F CA 1.908 59.925 58.000 0.029 0.000 1.255 143 F CB -0.079 38.946 39.000 0.042 0.000 0.997 143 F HN -0.031 nan 8.300 nan 0.000 0.479 144 E N 0.088 120.321 120.200 0.056 0.000 2.097 144 E HA -0.277 4.072 4.350 -0.001 0.000 0.196 144 E C 1.929 178.439 176.600 -0.150 0.000 1.000 144 E CA 1.646 58.027 56.400 -0.031 0.000 0.804 144 E CB -0.229 29.517 29.700 0.076 0.000 0.740 144 E HN 0.433 nan 8.360 nan 0.000 0.454 145 N N 0.666 119.302 118.700 -0.107 0.000 2.106 145 N HA -0.161 4.578 4.740 -0.001 0.000 0.188 145 N C 1.967 177.366 175.510 -0.184 0.000 1.029 145 N CA 0.797 53.780 53.050 -0.112 0.000 0.848 145 N CB -0.504 37.948 38.487 -0.058 0.000 1.007 145 N HN 0.177 nan 8.380 nan 0.000 0.423 146 L N 1.675 122.760 121.223 -0.230 0.000 2.043 146 L HA -0.205 4.134 4.340 -0.001 0.000 0.212 146 L C 1.853 178.482 176.870 -0.401 0.000 1.075 146 L CA 1.856 56.529 54.840 -0.277 0.000 0.752 146 L CB -0.708 41.196 42.059 -0.258 0.000 0.891 146 L HN 0.071 nan 8.230 nan 0.000 0.432 147 D N -0.834 119.198 120.400 -0.614 0.000 2.097 147 D HA -0.201 4.439 4.640 -0.001 0.000 0.195 147 D C 2.123 178.198 176.300 -0.375 0.000 0.989 147 D CA 1.370 55.037 54.000 -0.555 0.000 0.827 147 D CB 0.017 40.437 40.800 -0.633 0.000 0.966 147 D HN 0.296 nan 8.370 nan 0.000 0.456 148 K N -0.185 120.040 120.400 -0.292 0.000 2.152 148 K HA -0.199 4.120 4.320 -0.001 0.000 0.206 148 K C 1.974 178.318 176.600 -0.427 0.000 1.048 148 K CA 1.242 57.378 56.287 -0.251 0.000 0.933 148 K CB -0.043 32.380 32.500 -0.129 0.000 0.721 148 K HN 0.136 nan 8.250 nan 0.000 0.447 149 E N 0.932 120.908 120.200 -0.374 0.000 2.051 149 E HA -0.059 4.290 4.350 -0.001 0.000 0.189 149 E C 1.543 177.863 176.600 -0.468 0.000 0.979 149 E CA 1.245 57.445 56.400 -0.334 0.000 0.803 149 E CB 0.259 29.846 29.700 -0.189 0.000 0.761 149 E HN 0.136 nan 8.360 nan 0.000 0.451 150 R N -0.971 119.274 120.500 -0.425 0.000 2.308 150 R HA 0.152 4.491 4.340 -0.001 0.000 0.202 150 R C -0.172 176.033 176.300 -0.159 0.000 0.898 150 R CA 0.420 56.375 56.100 -0.241 0.000 1.046 150 R CB 0.098 30.318 30.300 -0.134 0.000 1.026 150 R HN 0.257 nan 8.270 nan 0.000 0.512 151 H N -0.004 119.029 119.070 -0.062 0.000 2.692 151 H HA -0.159 4.397 4.556 -0.001 0.000 0.316 151 H C 1.006 176.326 175.328 -0.014 0.000 1.176 151 H CA 0.886 56.910 56.048 -0.041 0.000 1.142 151 H CB -2.025 27.713 29.762 -0.040 0.000 1.475 151 H HN 0.284 nan 8.280 nan 0.000 0.423 152 I N 0.072 120.679 120.570 0.060 0.000 2.179 152 I HA -0.251 3.918 4.170 -0.001 0.000 0.242 152 I C 2.718 178.942 176.117 0.178 0.000 1.088 152 I CA 1.434 62.812 61.300 0.130 0.000 1.357 152 I CB -0.190 37.928 38.000 0.196 0.000 1.051 152 I HN 0.222 nan 8.210 nan 0.000 0.409 153 R N 0.506 121.139 120.500 0.223 0.000 2.075 153 R HA -0.150 4.189 4.340 -0.001 0.000 0.232 153 R C 2.212 178.468 176.300 -0.074 0.000 1.126 153 R CA 1.374 57.597 56.100 0.205 0.000 0.963 153 R CB -0.298 30.205 30.300 0.339 0.000 0.858 153 R HN 0.426 nan 8.270 nan 0.000 0.435 154 E N 0.560 120.744 120.200 -0.025 0.000 2.110 154 E HA -0.191 4.158 4.350 -0.001 0.000 0.193 154 E C 1.936 178.457 176.600 -0.131 0.000 0.988 154 E CA 0.980 57.319 56.400 -0.102 0.000 0.804 154 E CB 0.051 29.725 29.700 -0.042 0.000 0.745 154 E HN 0.182 nan 8.360 nan 0.000 0.458 155 K N 0.866 121.233 120.400 -0.055 0.000 2.057 155 K HA -0.145 4.175 4.320 -0.001 0.000 0.207 155 K C 2.136 178.685 176.600 -0.085 0.000 1.049 155 K CA 0.875 57.128 56.287 -0.056 0.000 0.931 155 K CB -0.049 32.450 32.500 -0.001 0.000 0.714 155 K HN 0.104 nan 8.250 nan 0.000 0.440 156 L N 0.819 122.005 121.223 -0.061 0.000 2.017 156 L HA -0.210 4.130 4.340 -0.001 0.000 0.208 156 L C 2.432 179.194 176.870 -0.180 0.000 1.073 156 L CA 1.132 55.947 54.840 -0.040 0.000 0.745 156 L CB -0.377 41.771 42.059 0.149 0.000 0.894 156 L HN 0.197 nan 8.230 nan 0.000 0.432 157 I N -0.500 119.815 120.570 -0.426 0.000 2.163 157 I HA -0.353 3.817 4.170 -0.001 0.000 0.243 157 I C 2.858 178.673 176.117 -0.503 0.000 1.085 157 I CA 1.373 62.315 61.300 -0.598 0.000 1.347 157 I CB -0.368 37.234 38.000 -0.663 0.000 1.044 157 I HN 0.235 nan 8.210 nan 0.000 0.408 158 R N 1.133 121.434 120.500 -0.333 0.000 2.096 158 R HA -0.246 4.093 4.340 -0.001 0.000 0.240 158 R C 2.134 178.304 176.300 -0.217 0.000 1.139 158 R CA 2.085 58.035 56.100 -0.249 0.000 0.952 158 R CB -0.209 29.987 30.300 -0.172 0.000 0.854 158 R HN 0.419 nan 8.270 nan 0.000 0.436 159 E N 0.133 120.224 120.200 -0.181 0.000 2.077 159 E HA -0.181 4.168 4.350 -0.001 0.000 0.193 159 E C 2.081 178.577 176.600 -0.173 0.000 0.989 159 E CA 1.408 57.715 56.400 -0.155 0.000 0.800 159 E CB -0.043 29.590 29.700 -0.112 0.000 0.746 159 E HN 0.381 nan 8.360 nan 0.000 0.452 160 L N 0.657 121.794 121.223 -0.144 0.000 2.131 160 L HA -0.116 4.223 4.340 -0.001 0.000 0.206 160 L C 2.307 179.191 176.870 0.023 0.000 1.087 160 L CA 0.932 55.764 54.840 -0.012 0.000 0.767 160 L CB -0.169 42.016 42.059 0.210 0.000 0.917 160 L HN -0.008 nan 8.230 nan 0.000 0.441 161 K N 0.348 120.627 120.400 -0.201 0.000 2.097 161 K HA -0.207 4.112 4.320 -0.001 0.000 0.206 161 K C 1.997 178.544 176.600 -0.087 0.000 1.049 161 K CA 1.802 58.001 56.287 -0.146 0.000 0.933 161 K CB -0.055 32.268 32.500 -0.294 0.000 0.717 161 K HN 0.500 nan 8.250 nan 0.000 0.442 162 E N 0.441 120.554 120.200 -0.144 0.000 2.158 162 E HA -0.077 4.272 4.350 -0.001 0.000 0.191 162 E C 1.941 178.423 176.600 -0.197 0.000 0.982 162 E CA 0.871 57.187 56.400 -0.141 0.000 0.823 162 E CB -0.094 29.524 29.700 -0.137 0.000 0.766 162 E HN 0.202 nan 8.360 nan 0.000 0.468 163 A N 1.091 123.720 122.820 -0.319 0.000 1.929 163 A HA 0.032 4.351 4.320 -0.001 0.000 0.216 163 A C 0.978 178.129 177.584 -0.722 0.000 1.176 163 A CA 0.640 52.308 52.037 -0.614 0.000 0.628 163 A CB -0.343 18.095 19.000 -0.938 0.000 0.816 163 A HN 0.310 nan 8.150 nan 0.000 0.444 164 F N -0.694 119.170 119.950 -0.145 0.000 2.679 164 F HA 0.274 4.800 4.527 -0.001 0.000 0.354 164 F C -1.680 174.089 175.800 -0.052 0.000 1.423 164 F CA -1.634 56.211 58.000 -0.259 0.000 1.141 164 F CB 1.265 39.890 39.000 -0.625 0.000 1.168 164 F HN 0.114 nan 8.300 nan 0.000 0.530 165 P HA -0.193 nan 4.420 nan 0.000 0.217 165 P C 1.204 178.616 177.300 0.186 0.000 1.150 165 P CA 1.577 64.756 63.100 0.131 0.000 0.832 165 P CB 0.100 31.838 31.700 0.063 0.000 0.787 166 D N -1.402 119.134 120.400 0.227 0.000 2.309 166 D HA -0.205 4.434 4.640 -0.001 0.000 0.212 166 D C 1.332 177.846 176.300 0.356 0.000 0.968 166 D CA 0.942 55.097 54.000 0.259 0.000 0.882 166 D CB -1.003 39.957 40.800 0.267 0.000 0.918 166 D HN 0.174 nan 8.370 nan 0.000 0.503 167 Y N 0.592 120.969 120.300 0.127 0.000 2.516 167 Y HA 0.029 4.578 4.550 -0.001 0.000 0.291 167 Y C 0.835 176.728 175.900 -0.010 0.000 1.131 167 Y CA -0.076 58.053 58.100 0.049 0.000 1.281 167 Y CB -0.341 38.142 38.460 0.039 0.000 1.013 167 Y HN -0.067 nan 8.280 nan 0.000 0.554 168 Q N 0.209 120.116 119.800 0.179 0.000 2.454 168 Q HA -0.207 4.133 4.340 -0.001 0.000 0.341 168 Q C -1.015 174.974 176.000 -0.018 0.000 1.437 168 Q CA 0.666 56.511 55.803 0.070 0.000 0.935 168 Q CB -2.035 26.722 28.738 0.032 0.000 1.164 168 Q HN 0.454 nan 8.270 nan 0.000 0.373 169 L N -0.204 121.023 121.223 0.005 0.000 2.334 169 L HA 0.818 5.157 4.340 -0.001 0.000 0.276 169 L C 0.505 177.249 176.870 -0.210 0.000 1.014 169 L CA -0.728 53.995 54.840 -0.195 0.000 0.815 169 L CB 1.837 43.739 42.059 -0.262 0.000 1.268 169 L HN 0.369 nan 8.230 nan 0.000 0.428 170 A N 2.439 124.951 122.820 -0.513 0.000 2.282 170 A HA 0.768 5.088 4.320 -0.001 0.000 0.319 170 A C -1.544 175.517 177.584 -0.871 0.000 1.121 170 A CA -0.243 51.480 52.037 -0.524 0.000 0.836 170 A CB 0.707 19.369 19.000 -0.563 0.000 1.146 170 A HN 0.590 nan 8.150 nan 0.000 0.494 171 Y N -0.210 119.879 120.300 -0.353 0.000 2.442 171 Y HA 0.582 5.132 4.550 -0.001 0.000 0.344 171 Y C 0.305 176.229 175.900 0.040 0.000 0.976 171 Y CA -0.274 57.764 58.100 -0.103 0.000 1.040 171 Y CB 2.641 41.076 38.460 -0.043 0.000 1.228 171 Y HN 0.578 nan 8.280 nan 0.000 0.451 172 S N 2.256 118.168 115.700 0.354 0.000 2.733 172 S HA 0.507 4.976 4.470 -0.001 0.000 0.294 172 S C -1.235 173.581 174.600 0.360 0.000 1.149 172 S CA -0.591 57.822 58.200 0.355 0.000 1.034 172 S CB 0.689 64.169 63.200 0.467 0.000 1.015 172 S HN 0.418 nan 8.310 nan 0.000 0.486 173 V N 4.820 124.894 119.914 0.268 0.000 2.585 173 V HA 0.429 4.548 4.120 -0.001 0.000 0.296 173 V C 1.371 177.605 176.094 0.234 0.000 1.035 173 V CA 0.530 62.992 62.300 0.269 0.000 1.084 173 V CB 0.836 32.771 31.823 0.186 0.000 0.953 173 V HN 0.917 nan 8.190 nan 0.000 0.483 174 G N 2.973 111.921 108.800 0.247 0.000 2.568 174 G HA2 0.539 4.498 3.960 -0.001 0.000 0.293 174 G HA3 0.539 4.498 3.960 -0.001 0.000 0.293 174 G C 0.948 175.942 174.900 0.157 0.000 1.347 174 G CA -0.041 45.170 45.100 0.184 0.000 1.039 174 G HN 0.961 nan 8.290 nan 0.000 0.523 175 G N -0.624 108.250 108.800 0.123 0.000 2.992 175 G HA2 -0.214 3.745 3.960 -0.001 0.000 0.199 175 G HA3 -0.214 3.745 3.960 -0.001 0.000 0.199 175 G C 1.256 176.237 174.900 0.135 0.000 1.380 175 G CA 1.555 46.720 45.100 0.108 0.000 0.776 175 G HN 0.588 nan 8.290 nan 0.000 0.757 176 Q N -0.750 119.136 119.800 0.144 0.000 2.431 176 Q HA 0.302 4.641 4.340 -0.001 0.000 0.244 176 Q C 2.330 178.520 176.000 0.316 0.000 0.880 176 Q CA 0.675 56.593 55.803 0.193 0.000 0.954 176 Q CB 0.736 29.567 28.738 0.155 0.000 1.105 176 Q HN 0.762 nan 8.270 nan 0.000 0.558 177 I N -3.090 117.606 120.570 0.210 0.000 4.240 177 I HA 0.350 4.519 4.170 -0.001 0.000 0.331 177 I C 0.369 176.517 176.117 0.052 0.000 1.381 177 I CA -0.429 60.927 61.300 0.093 0.000 1.136 177 I CB 1.092 39.035 38.000 -0.094 0.000 1.137 177 I HN -0.073 nan 8.210 nan 0.000 0.411 178 S N 1.190 116.980 115.700 0.150 0.000 2.651 178 S HA 0.801 5.270 4.470 -0.001 0.000 0.279 178 S C -0.854 173.918 174.600 0.286 0.000 1.148 178 S CA -0.638 57.630 58.200 0.113 0.000 0.837 178 S CB 2.112 65.316 63.200 0.007 0.000 1.138 178 S HN 0.343 nan 8.310 nan 0.000 0.478 179 F N -0.661 119.397 119.950 0.179 0.000 2.599 179 F HA 0.826 5.352 4.527 -0.001 0.000 0.311 179 F C -1.243 174.696 175.800 0.231 0.000 1.076 179 F CA -0.961 57.166 58.000 0.211 0.000 0.937 179 F CB 0.963 40.108 39.000 0.240 0.000 1.282 179 F HN 0.376 nan 8.300 nan 0.000 0.460 180 D N 1.785 122.444 120.400 0.432 0.000 2.193 180 D HA 0.575 5.214 4.640 -0.001 0.000 0.249 180 D C -0.812 175.741 176.300 0.423 0.000 1.034 180 D CA -0.297 53.933 54.000 0.384 0.000 0.902 180 D CB 2.404 43.446 40.800 0.404 0.000 1.182 180 D HN 0.459 nan 8.370 nan 0.000 0.436 181 V N 2.561 122.658 119.914 0.305 0.000 2.525 181 V HA 0.598 4.717 4.120 -0.001 0.000 0.299 181 V C -0.761 175.346 176.094 0.023 0.000 1.034 181 V CA -0.845 61.416 62.300 -0.064 0.000 0.863 181 V CB 0.668 32.508 31.823 0.027 0.000 0.999 181 V HN 0.482 nan 8.190 nan 0.000 0.423 182 F N 3.426 123.253 119.950 -0.205 0.000 2.645 182 F HA 0.862 5.388 4.527 -0.001 0.000 0.310 182 F C -3.150 172.445 175.800 -0.341 0.000 1.102 182 F CA -3.325 54.536 58.000 -0.231 0.000 0.952 182 F CB 1.236 40.206 39.000 -0.049 0.000 1.326 182 F HN 0.210 nan 8.300 nan 0.000 0.456 183 P HA 0.032 nan 4.420 nan 0.000 0.264 183 P C -0.812 176.335 177.300 -0.256 0.000 1.183 183 P CA -0.094 62.640 63.100 -0.609 0.000 0.763 183 P CB 0.514 31.400 31.700 -1.357 0.000 0.807 184 K N 2.154 122.461 120.400 -0.155 0.000 2.511 184 K HA 0.185 4.504 4.320 -0.001 0.000 0.280 184 K C 1.361 178.059 176.600 0.163 0.000 1.008 184 K CA 1.213 57.511 56.287 0.018 0.000 1.050 184 K CB -0.482 32.027 32.500 0.015 0.000 0.889 184 K HN 0.854 nan 8.250 nan 0.000 0.484 185 G N 2.525 111.501 108.800 0.293 0.000 2.176 185 G HA2 -0.180 3.779 3.960 -0.001 0.000 0.232 185 G HA3 -0.180 3.779 3.960 -0.001 0.000 0.232 185 G C -0.091 175.152 174.900 0.572 0.000 0.986 185 G CA -0.356 44.965 45.100 0.368 0.000 0.643 185 G HN 0.669 nan 8.290 nan 0.000 0.522 186 W N 2.970 124.415 121.300 0.241 0.000 3.400 186 W HA 0.411 5.070 4.660 -0.001 0.000 0.347 186 W C 1.109 177.574 176.519 -0.089 0.000 1.218 186 W CA -0.496 56.884 57.345 0.058 0.000 1.837 186 W CB -0.519 28.944 29.460 0.005 0.000 1.067 186 W HN 0.593 nan 8.180 nan 0.000 0.701 187 D N -1.344 119.176 120.400 0.200 0.000 2.398 187 D HA 0.049 4.688 4.640 -0.001 0.000 0.264 187 D C 1.258 177.575 176.300 0.029 0.000 1.263 187 D CA -0.171 53.854 54.000 0.042 0.000 1.037 187 D CB 0.678 41.556 40.800 0.131 0.000 1.101 187 D HN -0.126 nan 8.370 nan 0.000 0.551 188 K N -1.375 119.014 120.400 -0.017 0.000 2.281 188 K HA -0.131 4.188 4.320 -0.001 0.000 0.203 188 K C 1.961 178.506 176.600 -0.092 0.000 1.046 188 K CA 1.612 57.866 56.287 -0.054 0.000 0.938 188 K CB -0.527 31.909 32.500 -0.108 0.000 0.737 188 K HN 0.674 nan 8.250 nan 0.000 0.458 189 T N -1.844 112.664 114.554 -0.076 0.000 2.977 189 T HA -0.205 4.145 4.350 -0.001 0.000 0.271 189 T C 1.688 176.325 174.700 -0.105 0.000 1.105 189 T CA 0.634 62.665 62.100 -0.114 0.000 1.116 189 T CB -0.485 68.330 68.868 -0.088 0.000 0.878 189 T HN 0.259 nan 8.240 nan 0.000 0.509 190 Y N 1.858 122.070 120.300 -0.146 0.000 2.228 190 Y HA -0.297 4.252 4.550 -0.001 0.000 0.285 190 Y C 2.725 178.448 175.900 -0.294 0.000 1.178 190 Y CA 1.422 59.413 58.100 -0.183 0.000 1.202 190 Y CB -0.683 37.678 38.460 -0.164 0.000 0.974 190 Y HN 0.609 nan 8.280 nan 0.000 0.527 191 C N -1.855 117.302 119.300 -0.239 0.000 2.481 191 C HA 0.015 4.474 4.460 -0.001 0.000 0.275 191 C C 2.277 176.934 174.990 -0.555 0.000 1.419 191 C CA -0.165 58.530 59.018 -0.539 0.000 1.773 191 C CB -1.577 25.533 27.740 -1.050 0.000 1.862 191 C HN 0.461 nan 8.230 nan 0.000 0.530 192 L N 2.389 123.357 121.223 -0.425 0.000 2.141 192 L HA -0.140 4.200 4.340 -0.001 0.000 0.209 192 L C 3.111 179.787 176.870 -0.323 0.000 1.094 192 L CA 2.293 56.946 54.840 -0.312 0.000 0.763 192 L CB -1.231 40.683 42.059 -0.241 0.000 0.908 192 L HN 0.626 nan 8.230 nan 0.000 0.437 193 Q N -1.654 117.834 119.800 -0.521 0.000 2.248 193 Q HA -0.236 4.103 4.340 -0.001 0.000 0.208 193 Q C 1.711 177.423 176.000 -0.480 0.000 0.984 193 Q CA 1.813 57.268 55.803 -0.580 0.000 0.875 193 Q CB -0.582 27.632 28.738 -0.874 0.000 0.910 193 Q HN 0.378 nan 8.270 nan 0.000 0.433 194 F N 0.798 120.694 119.950 -0.090 0.000 2.743 194 F HA 0.082 4.609 4.527 -0.001 0.000 0.297 194 F C 1.938 177.827 175.800 0.148 0.000 1.131 194 F CA 0.412 58.496 58.000 0.140 0.000 1.426 194 F CB 0.372 39.657 39.000 0.476 0.000 1.116 194 F HN 0.121 nan 8.300 nan 0.000 0.583 195 V N -4.723 115.281 119.914 0.150 0.000 3.562 195 V HA 0.177 4.296 4.120 -0.001 0.000 0.270 195 V C 1.704 177.890 176.094 0.155 0.000 1.418 195 V CA 0.099 62.495 62.300 0.160 0.000 1.033 195 V CB -0.158 31.712 31.823 0.077 0.000 0.820 195 V HN 0.128 nan 8.190 nan 0.000 0.441 196 E N 2.331 122.551 120.200 0.034 0.000 2.136 196 E HA -0.324 4.025 4.350 -0.001 0.000 0.208 196 E C 1.392 177.996 176.600 0.007 0.000 1.035 196 E CA 2.607 59.006 56.400 -0.002 0.000 0.838 196 E CB -0.199 29.459 29.700 -0.071 0.000 0.748 196 E HN 0.866 nan 8.360 nan 0.000 0.459 197 N N -0.359 118.336 118.700 -0.010 0.000 2.268 197 N HA 0.016 4.756 4.740 -0.001 0.000 0.204 197 N C 0.048 175.511 175.510 -0.078 0.000 1.124 197 N CA -0.005 53.025 53.050 -0.034 0.000 0.838 197 N CB 0.649 39.116 38.487 -0.032 0.000 0.994 197 N HN 0.077 nan 8.380 nan 0.000 0.489 198 D N -0.473 119.850 120.400 -0.128 0.000 2.500 198 D HA 0.140 4.779 4.640 -0.001 0.000 0.217 198 D C -0.651 175.203 176.300 -0.743 0.000 1.159 198 D CA 0.284 54.043 54.000 -0.402 0.000 0.828 198 D CB 0.859 41.376 40.800 -0.471 0.000 1.039 198 D HN 0.083 nan 8.370 nan 0.000 0.512 199 F N 0.446 120.406 119.950 0.016 0.000 2.574 199 F HA 0.206 4.732 4.527 -0.001 0.000 0.313 199 F C 1.196 176.999 175.800 0.005 0.000 1.130 199 F CA -0.809 57.205 58.000 0.023 0.000 0.936 199 F CB 2.451 41.473 39.000 0.037 0.000 1.219 199 F HN -0.406 nan 8.300 nan 0.000 0.445 200 E N 0.452 120.759 120.200 0.178 0.000 2.072 200 E HA -0.072 4.277 4.350 -0.001 0.000 0.191 200 E C 0.777 177.431 176.600 0.091 0.000 0.985 200 E CA 1.202 57.660 56.400 0.097 0.000 0.801 200 E CB 0.159 29.901 29.700 0.069 0.000 0.750 200 E HN 0.453 nan 8.360 nan 0.000 0.452 201 T N -0.731 113.905 114.554 0.137 0.000 2.841 201 T HA 0.580 4.929 4.350 -0.001 0.000 0.285 201 T C -0.725 174.018 174.700 0.072 0.000 0.991 201 T CA -0.785 61.355 62.100 0.065 0.000 0.966 201 T CB 0.476 69.383 68.868 0.066 0.000 0.962 201 T HN -0.018 nan 8.240 nan 0.000 0.438 202 I N 5.629 126.179 120.570 -0.035 0.000 2.420 202 I HA 0.339 4.508 4.170 -0.001 0.000 0.282 202 I C 0.389 176.449 176.117 -0.095 0.000 1.019 202 I CA -0.947 60.331 61.300 -0.036 0.000 1.130 202 I CB 1.000 38.977 38.000 -0.040 0.000 1.262 202 I HN 0.602 nan 8.210 nan 0.000 0.454 203 H N 5.574 124.654 119.070 0.015 0.000 2.582 203 H HA 0.282 4.837 4.556 -0.001 0.000 0.345 203 H C -1.149 174.177 175.328 -0.003 0.000 1.104 203 H CA 0.055 56.102 56.048 -0.002 0.000 1.390 203 H CB 2.043 31.837 29.762 0.054 0.000 1.461 203 H HN 0.427 nan 8.280 nan 0.000 0.551 204 F N 3.257 123.148 119.950 -0.098 0.000 2.529 204 F HA 0.378 4.904 4.527 -0.001 0.000 0.320 204 F C -1.798 173.953 175.800 -0.083 0.000 1.118 204 F CA -1.038 56.931 58.000 -0.052 0.000 0.915 204 F CB 0.874 39.850 39.000 -0.040 0.000 1.161 204 F HN 0.286 nan 8.300 nan 0.000 0.445 205 F N 3.826 123.089 119.950 -1.144 0.000 2.482 205 F HA 0.783 5.310 4.527 -0.001 0.000 0.331 205 F C 0.435 175.641 175.800 -0.989 0.000 1.115 205 F CA -0.745 56.854 58.000 -0.668 0.000 0.955 205 F CB 2.166 41.028 39.000 -0.231 0.000 1.136 205 F HN 0.719 nan 8.300 nan 0.000 0.452 206 G N 1.467 110.136 108.800 -0.219 0.000 2.703 206 G HA2 0.344 4.304 3.960 -0.001 0.000 0.294 206 G HA3 0.344 4.304 3.960 -0.001 0.000 0.294 206 G C -1.183 173.800 174.900 0.139 0.000 1.451 206 G CA -0.790 44.332 45.100 0.036 0.000 0.869 206 G HN 0.588 nan 8.290 nan 0.000 0.516 207 D N -0.871 119.615 120.400 0.142 0.000 2.469 207 D HA 0.125 4.764 4.640 -0.001 0.000 0.213 207 D C 0.627 176.973 176.300 0.077 0.000 1.135 207 D CA -0.148 53.911 54.000 0.100 0.000 0.834 207 D CB 1.045 41.905 40.800 0.101 0.000 1.009 207 D HN 0.232 nan 8.370 nan 0.000 0.507 208 K N 1.094 121.555 120.400 0.102 0.000 3.271 208 K HA 0.149 4.468 4.320 -0.001 0.000 0.192 208 K C 0.559 177.209 176.600 0.084 0.000 1.108 208 K CA -0.027 56.310 56.287 0.084 0.000 0.902 208 K CB 0.057 32.620 32.500 0.106 0.000 0.889 208 K HN -0.044 nan 8.250 nan 0.000 0.520 209 T N -2.966 111.586 114.554 -0.003 0.000 3.086 209 T HA 0.227 4.576 4.350 -0.001 0.000 0.250 209 T C 0.603 175.285 174.700 -0.031 0.000 1.074 209 T CA -0.280 61.758 62.100 -0.102 0.000 0.988 209 T CB 0.121 68.632 68.868 -0.593 0.000 0.988 209 T HN 0.040 nan 8.240 nan 0.000 0.530 210 S N 1.554 117.249 115.700 -0.009 0.000 2.652 210 S HA 0.272 4.741 4.470 -0.001 0.000 0.270 210 S C 0.078 174.588 174.600 -0.151 0.000 1.243 210 S CA -0.775 57.415 58.200 -0.015 0.000 0.999 210 S CB 0.831 64.002 63.200 -0.049 0.000 0.973 210 S HN 0.475 nan 8.310 nan 0.000 0.544 211 E N 0.287 120.230 120.200 -0.427 0.000 2.558 211 E HA 0.204 4.554 4.350 -0.001 0.000 0.255 211 E C 1.097 177.472 176.600 -0.377 0.000 0.968 211 E CA 0.890 56.787 56.400 -0.839 0.000 0.939 211 E CB 0.051 29.400 29.700 -0.585 0.000 0.921 211 E HN 0.951 nan 8.360 nan 0.000 0.477 212 G N 2.622 111.240 108.800 -0.303 0.000 2.213 212 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.236 212 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.236 212 G C 0.534 175.441 174.900 0.012 0.000 0.991 212 G CA -0.248 44.807 45.100 -0.076 0.000 0.629 212 G HN 0.803 nan 8.290 nan 0.000 0.517 213 G N 0.185 108.995 108.800 0.016 0.000 2.444 213 G HA2 0.479 4.439 3.960 -0.001 0.000 0.268 213 G HA3 0.479 4.439 3.960 -0.001 0.000 0.268 213 G C 0.797 175.780 174.900 0.138 0.000 1.203 213 G CA 0.303 45.451 45.100 0.080 0.000 0.835 213 G HN 0.851 nan 8.290 nan 0.000 0.543 214 N N 0.442 119.218 118.700 0.126 0.000 2.521 214 N HA -0.067 4.672 4.740 -0.001 0.000 0.188 214 N C -0.133 175.459 175.510 0.137 0.000 1.146 214 N CA 0.110 53.234 53.050 0.123 0.000 0.893 214 N CB 0.353 38.890 38.487 0.082 0.000 0.975 214 N HN 0.298 nan 8.380 nan 0.000 0.451 215 D N -0.270 120.240 120.400 0.183 0.000 2.369 215 D HA -0.033 4.606 4.640 -0.001 0.000 0.211 215 D C 0.917 177.323 176.300 0.177 0.000 1.077 215 D CA -0.156 53.973 54.000 0.215 0.000 0.842 215 D CB -0.050 40.986 40.800 0.394 0.000 0.947 215 D HN 0.312 nan 8.370 nan 0.000 0.509 216 Y N 2.101 122.438 120.300 0.061 0.000 2.200 216 Y HA -0.174 4.375 4.550 -0.002 0.000 0.290 216 Y C 1.750 177.704 175.900 0.091 0.000 1.137 216 Y CA 1.747 59.890 58.100 0.073 0.000 1.163 216 Y CB 0.236 38.731 38.460 0.058 0.000 0.988 216 Y HN -0.166 nan 8.280 nan 0.000 0.518 217 E N 0.228 120.391 120.200 -0.062 0.000 2.076 217 E HA -0.098 4.251 4.350 -0.001 0.000 0.190 217 E C 2.215 178.682 176.600 -0.222 0.000 0.979 217 E CA 1.273 57.566 56.400 -0.178 0.000 0.807 217 E CB -0.406 29.294 29.700 0.000 0.000 0.761 217 E HN 0.623 nan 8.360 nan 0.000 0.454 218 I N -0.008 120.406 120.570 -0.260 0.000 2.394 218 I HA -0.208 3.961 4.170 -0.001 0.000 0.251 218 I C 1.895 177.756 176.117 -0.426 0.000 1.136 218 I CA 0.851 61.885 61.300 -0.442 0.000 1.425 218 I CB 0.065 37.622 38.000 -0.738 0.000 1.079 218 I HN 0.086 nan 8.210 nan 0.000 0.425 219 F N 1.152 120.852 119.950 -0.417 0.000 2.113 219 F HA -0.210 4.316 4.527 -0.002 0.000 0.297 219 F C 2.305 177.990 175.800 -0.190 0.000 1.103 219 F CA 2.213 60.123 58.000 -0.149 0.000 1.248 219 F CB -0.578 38.439 39.000 0.029 0.000 0.999 219 F HN -0.045 nan 8.300 nan 0.000 0.475 220 T N -0.183 114.298 114.554 -0.122 0.000 2.995 220 T HA -0.146 4.204 4.350 -0.001 0.000 0.269 220 T C 0.587 175.133 174.700 -0.256 0.000 1.091 220 T CA 0.651 62.614 62.100 -0.229 0.000 1.128 220 T CB -0.542 68.084 68.868 -0.403 0.000 0.891 220 T HN 0.273 nan 8.240 nan 0.000 0.492 221 D N 2.049 122.299 120.400 -0.249 0.000 2.493 221 D HA -0.034 4.606 4.640 -0.001 0.000 0.240 221 D C 1.342 177.519 176.300 -0.205 0.000 1.142 221 D CA 0.215 54.093 54.000 -0.204 0.000 0.872 221 D CB 0.970 41.650 40.800 -0.199 0.000 1.173 221 D HN 0.288 nan 8.370 nan 0.000 0.467 222 S N 3.971 119.575 115.700 -0.161 0.000 2.507 222 S HA -0.122 4.347 4.470 -0.001 0.000 0.235 222 S C 1.498 176.011 174.600 -0.145 0.000 0.988 222 S CA 0.473 58.584 58.200 -0.149 0.000 0.944 222 S CB -0.001 63.133 63.200 -0.110 0.000 0.762 222 S HN 0.535 nan 8.310 nan 0.000 0.526 223 R N 0.397 120.812 120.500 -0.142 0.000 2.323 223 R HA 0.204 4.544 4.340 -0.001 0.000 0.198 223 R C -0.039 176.177 176.300 -0.141 0.000 0.988 223 R CA 0.481 56.506 56.100 -0.124 0.000 1.041 223 R CB 0.024 30.256 30.300 -0.112 0.000 0.926 223 R HN 0.257 nan 8.270 nan 0.000 0.476 224 T N 0.447 114.890 114.554 -0.185 0.000 2.841 224 T HA 0.424 4.774 4.350 -0.001 0.000 0.283 224 T C -0.349 174.176 174.700 -0.290 0.000 1.000 224 T CA -0.554 61.425 62.100 -0.201 0.000 0.977 224 T CB 1.653 70.404 68.868 -0.195 0.000 0.979 224 T HN -0.028 nan 8.240 nan 0.000 0.446 225 I N 3.446 123.816 120.570 -0.334 0.000 2.281 225 I HA 0.335 4.504 4.170 -0.001 0.000 0.293 225 I C 1.188 176.974 176.117 -0.553 0.000 1.085 225 I CA -0.329 60.688 61.300 -0.471 0.000 1.257 225 I CB 0.567 38.212 38.000 -0.592 0.000 1.430 225 I HN 0.608 nan 8.210 nan 0.000 0.489 226 G N 5.622 114.015 108.800 -0.679 0.000 2.395 226 G HA2 0.367 4.327 3.960 -0.001 0.000 0.283 226 G HA3 0.367 4.327 3.960 -0.001 0.000 0.283 226 G C -0.491 174.057 174.900 -0.588 0.000 1.178 226 G CA -0.289 44.437 45.100 -0.623 0.000 0.837 226 G HN 0.619 nan 8.290 nan 0.000 0.518 227 H N 1.194 120.242 119.070 -0.037 0.000 2.800 227 H HA 0.274 4.830 4.556 -0.001 0.000 0.322 227 H C -0.645 174.783 175.328 0.167 0.000 0.979 227 H CA -0.492 55.541 56.048 -0.025 0.000 1.277 227 H CB 1.870 31.343 29.762 -0.482 0.000 1.484 227 H HN 0.451 nan 8.280 nan 0.000 0.512 228 S N 3.310 119.207 115.700 0.328 0.000 2.448 228 S HA 0.274 4.743 4.470 -0.001 0.000 0.279 228 S C 0.411 175.091 174.600 0.132 0.000 1.195 228 S CA -0.753 57.520 58.200 0.123 0.000 1.051 228 S CB -0.417 62.749 63.200 -0.056 0.000 0.948 228 S HN 0.466 nan 8.310 nan 0.000 0.493 229 V N 3.809 123.803 119.914 0.134 0.000 2.732 229 V HA 0.616 4.735 4.120 -0.001 0.000 0.310 229 V C 0.635 176.778 176.094 0.082 0.000 1.053 229 V CA -0.628 61.747 62.300 0.124 0.000 0.957 229 V CB 1.563 33.484 31.823 0.164 0.000 1.018 229 V HN 0.852 nan 8.190 nan 0.000 0.452 230 K N 1.334 121.771 120.400 0.062 0.000 2.166 230 K HA 0.200 4.519 4.320 -0.001 0.000 0.201 230 K C 0.741 177.374 176.600 0.055 0.000 1.052 230 K CA 1.288 57.604 56.287 0.048 0.000 0.969 230 K CB 0.241 32.760 32.500 0.031 0.000 0.761 230 K HN 1.003 nan 8.250 nan 0.000 0.459 231 T N -3.044 111.537 114.554 0.045 0.000 2.864 231 T HA 0.124 4.473 4.350 -0.001 0.000 0.299 231 T C 0.701 175.426 174.700 0.041 0.000 1.166 231 T CA -0.903 61.231 62.100 0.057 0.000 1.007 231 T CB 0.682 69.552 68.868 0.003 0.000 1.219 231 T HN 0.229 nan 8.240 nan 0.000 0.506 232 Y N 1.343 121.644 120.300 0.002 0.000 2.315 232 Y HA 0.059 4.608 4.550 -0.001 0.000 0.288 232 Y C 1.952 177.829 175.900 -0.038 0.000 1.154 232 Y CA 1.278 59.361 58.100 -0.028 0.000 1.229 232 Y CB -0.702 37.728 38.460 -0.050 0.000 0.980 232 Y HN 0.615 nan 8.280 nan 0.000 0.540 233 K N 0.343 120.213 120.400 -0.883 0.000 2.209 233 K HA -0.137 4.182 4.320 -0.001 0.000 0.204 233 K C 1.241 177.682 176.600 -0.265 0.000 1.048 233 K CA 1.355 57.255 56.287 -0.646 0.000 0.940 233 K CB -0.169 31.999 32.500 -0.553 0.000 0.729 233 K HN 0.471 nan 8.250 nan 0.000 0.451 234 D N 0.409 120.719 120.400 -0.151 0.000 2.162 234 D HA -0.067 4.572 4.640 -0.001 0.000 0.203 234 D C 1.805 178.105 176.300 -0.000 0.000 0.967 234 D CA 1.085 55.059 54.000 -0.043 0.000 0.840 234 D CB -0.239 40.571 40.800 0.016 0.000 0.972 234 D HN 0.083 nan 8.370 nan 0.000 0.482 235 T N 1.615 116.173 114.554 0.006 0.000 2.699 235 T HA -0.137 4.212 4.350 -0.001 0.000 0.268 235 T C 2.229 176.865 174.700 -0.106 0.000 1.036 235 T CA 0.735 62.832 62.100 -0.005 0.000 1.147 235 T CB -0.217 68.628 68.868 -0.037 0.000 0.862 235 T HN 0.158 nan 8.240 nan 0.000 0.446 236 I N 1.035 121.532 120.570 -0.122 0.000 2.179 236 I HA -0.180 3.990 4.170 -0.001 0.000 0.242 236 I C 2.890 178.946 176.117 -0.101 0.000 1.088 236 I CA 1.098 62.319 61.300 -0.131 0.000 1.357 236 I CB -0.450 37.471 38.000 -0.133 0.000 1.051 236 I HN 0.204 nan 8.210 nan 0.000 0.409 237 A N 0.869 123.642 122.820 -0.078 0.000 1.908 237 A HA -0.203 4.116 4.320 -0.001 0.000 0.218 237 A C 2.107 179.675 177.584 -0.027 0.000 1.181 237 A CA 1.649 53.657 52.037 -0.048 0.000 0.627 237 A CB -0.664 18.315 19.000 -0.035 0.000 0.818 237 A HN 0.292 nan 8.150 nan 0.000 0.445 238 I N 0.037 120.607 120.570 -0.001 0.000 2.179 238 I HA -0.213 3.956 4.170 -0.001 0.000 0.242 238 I C 2.449 178.540 176.117 -0.044 0.000 1.088 238 I CA 0.883 62.195 61.300 0.020 0.000 1.357 238 I CB -0.919 37.152 38.000 0.117 0.000 1.051 238 I HN 0.270 nan 8.210 nan 0.000 0.409 239 L N -0.231 120.933 121.223 -0.099 0.000 2.017 239 L HA -0.229 4.110 4.340 -0.001 0.000 0.208 239 L C 2.487 179.281 176.870 -0.126 0.000 1.073 239 L CA 1.453 56.187 54.840 -0.177 0.000 0.745 239 L CB -0.665 41.256 42.059 -0.229 0.000 0.894 239 L HN 0.281 nan 8.230 nan 0.000 0.432 240 E N 0.041 120.188 120.200 -0.089 0.000 2.097 240 E HA -0.263 4.086 4.350 -0.001 0.000 0.196 240 E C 2.249 178.830 176.600 -0.031 0.000 1.000 240 E CA 1.329 57.695 56.400 -0.056 0.000 0.804 240 E CB -0.172 29.499 29.700 -0.049 0.000 0.740 240 E HN 0.518 nan 8.360 nan 0.000 0.454 241 A N 0.931 123.736 122.820 -0.025 0.000 1.898 241 A HA -0.130 4.189 4.320 -0.001 0.000 0.216 241 A C 2.161 179.750 177.584 0.009 0.000 1.181 241 A CA 0.833 52.870 52.037 -0.000 0.000 0.620 241 A CB -0.539 18.468 19.000 0.012 0.000 0.819 241 A HN 0.161 nan 8.150 nan 0.000 0.442 242 L N -0.621 120.588 121.223 -0.023 0.000 2.079 242 L HA -0.181 4.158 4.340 -0.001 0.000 0.210 242 L C 2.405 179.308 176.870 0.055 0.000 1.081 242 L CA 1.208 56.040 54.840 -0.013 0.000 0.752 242 L CB -0.326 41.623 42.059 -0.184 0.000 0.896 242 L HN 0.420 nan 8.230 nan 0.000 0.433 243 L N -0.833 120.403 121.223 0.021 0.000 2.209 243 L HA -0.121 4.218 4.340 -0.001 0.000 0.207 243 L C 2.560 179.464 176.870 0.057 0.000 1.094 243 L CA 0.730 55.612 54.840 0.070 0.000 0.790 243 L CB -0.526 41.552 42.059 0.031 0.000 0.932 243 L HN 0.350 nan 8.230 nan 0.000 0.447 244 E N -0.015 120.205 120.200 0.033 0.000 2.077 244 E HA -0.191 4.158 4.350 -0.001 0.000 0.193 244 E C 0.305 176.930 176.600 0.041 0.000 0.989 244 E CA 0.677 57.094 56.400 0.029 0.000 0.800 244 E CB -0.127 29.584 29.700 0.018 0.000 0.746 244 E HN 0.284 nan 8.360 nan 0.000 0.452 245 D N 0.000 120.431 120.400 0.052 0.000 6.856 245 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 245 D CA 0.000 54.035 54.000 0.059 0.000 0.868 245 D CB 0.000 40.843 40.800 0.073 0.000 0.688 245 D HN 0.000 nan 8.370 nan 0.000 0.683