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 1hb9_1_J DATA FIRST_RESID 15 DATA SEQUENCE LRNQQAMAAN LQARQIVLQQ SYPVIQQVET QTFDPANRSV FDVTPANVGI DATA SEQUENCE VKGFLVKVTA AITNNHATEA VALTDFGPAN LVQRVIYYDP DNQRHTETSG DATA SEQUENCE WHLHFVNTAK QGAPFLSSMV TDSPIKYGDV MNVIDAPATI AAGATGELTM DATA SEQUENCE YYWVPLAYSE TDLTGAVLAN VPQSKQRLKL EFANNNTAFA AVGANPLEAI DATA SEQUENCE YQGAGAADCE FEEISYTVYQ SYLDQLPVGQ NGYILPLIDL STLYNLENSA DATA SEQUENCE QAGLTPNVDF VVQYANLYRY LSTIAVFDNG GSFNAGTDIN YLSQRTANFS DATA SEQUENCE DTRKLDPKTW AAQTRRRIAT DFPKGVYYCD NRDKPIYTLQ YGNVGFVVNP DATA SEQUENCE KTVNQNARLL MGYEYFTSRT 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 15 L HA 0.000 nan 4.340 nan 0.000 0.249 15 L C 0.000 176.869 176.870 -0.002 0.000 1.165 15 L CA 0.000 54.839 54.840 -0.001 0.000 0.813 15 L CB 0.000 42.058 42.059 -0.001 0.000 0.961 16 R N -0.604 119.894 120.500 -0.003 0.000 3.520 16 R HA -0.191 4.149 4.340 0.000 0.000 0.595 16 R C 1.239 177.536 176.300 -0.006 0.000 0.241 16 R CA 2.649 58.746 56.100 -0.004 0.000 1.835 16 R CB -2.427 27.871 30.300 -0.003 0.000 0.891 16 R HN 2.906 nan 8.270 nan 0.000 0.612 17 N N -2.122 116.573 118.700 -0.008 0.000 2.308 17 N HA -0.357 4.383 4.740 0.000 0.000 0.217 17 N C 1.665 177.167 175.510 -0.014 0.000 0.387 17 N CA 2.736 55.779 53.050 -0.012 0.000 4.100 17 N CB -1.337 37.142 38.487 -0.012 0.000 0.810 17 N HN 1.040 nan 8.380 nan 0.000 0.245 18 Q N 1.626 121.419 119.800 -0.011 0.000 2.133 18 Q HA -0.188 4.152 4.340 0.000 0.000 0.208 18 Q C 2.178 178.171 176.000 -0.011 0.000 0.991 18 Q CA 2.903 58.699 55.803 -0.012 0.000 0.867 18 Q CB -0.251 28.482 28.738 -0.008 0.000 0.911 18 Q HN 0.787 nan 8.270 nan 0.000 0.417 19 Q N -1.720 118.074 119.800 -0.009 0.000 2.212 19 Q HA 0.084 4.424 4.340 0.000 0.000 0.199 19 Q C 2.030 178.024 176.000 -0.010 0.000 0.950 19 Q CA 0.937 56.735 55.803 -0.008 0.000 0.863 19 Q CB -0.305 28.430 28.738 -0.005 0.000 0.944 19 Q HN 0.340 nan 8.270 nan 0.000 0.465 20 A N 1.831 124.644 122.820 -0.011 0.000 1.877 20 A HA -0.108 4.212 4.320 0.000 0.000 0.216 20 A C 2.232 179.804 177.584 -0.019 0.000 1.186 20 A CA 1.549 53.578 52.037 -0.013 0.000 0.620 20 A CB -0.527 18.464 19.000 -0.014 0.000 0.822 20 A HN 0.354 nan 8.150 nan 0.000 0.443 21 M N -0.618 118.967 119.600 -0.024 0.000 2.132 21 M HA -0.093 4.387 4.480 0.000 0.000 0.263 21 M C 2.537 178.822 176.300 -0.026 0.000 1.065 21 M CA 1.308 56.589 55.300 -0.032 0.000 1.122 21 M CB -0.417 32.162 32.600 -0.035 0.000 1.365 21 M HN 0.471 nan 8.290 nan 0.000 0.411 22 A N 0.518 123.327 122.820 -0.019 0.000 1.933 22 A HA -0.063 4.257 4.320 0.000 0.000 0.218 22 A C 2.361 179.938 177.584 -0.012 0.000 1.175 22 A CA 1.970 53.998 52.037 -0.014 0.000 0.628 22 A CB -0.850 18.144 19.000 -0.011 0.000 0.814 22 A HN 0.497 nan 8.150 nan 0.000 0.444 23 A N 0.139 122.953 122.820 -0.011 0.000 1.897 23 A HA -0.160 4.160 4.320 0.000 0.000 0.215 23 A C 1.942 179.521 177.584 -0.008 0.000 1.181 23 A CA 1.910 53.943 52.037 -0.006 0.000 0.620 23 A CB -0.739 18.259 19.000 -0.004 0.000 0.821 23 A HN 0.649 nan 8.150 nan 0.000 0.443 24 N N 0.188 118.879 118.700 -0.015 0.000 2.043 24 N HA -0.142 4.598 4.740 0.000 0.000 0.193 24 N C 1.583 177.082 175.510 -0.019 0.000 1.037 24 N CA 1.932 54.970 53.050 -0.019 0.000 0.851 24 N CB -0.409 38.057 38.487 -0.034 0.000 1.027 24 N HN 0.455 nan 8.380 nan 0.000 0.422 25 L N -0.075 121.134 121.223 -0.022 0.000 2.012 25 L HA -0.190 4.150 4.340 0.000 0.000 0.210 25 L C 2.676 179.539 176.870 -0.011 0.000 1.073 25 L CA 1.182 56.010 54.840 -0.020 0.000 0.748 25 L CB -0.715 41.331 42.059 -0.020 0.000 0.891 25 L HN 0.364 nan 8.230 nan 0.000 0.431 26 Q N 0.210 120.005 119.800 -0.007 0.000 2.084 26 Q HA -0.189 4.151 4.340 0.000 0.000 0.202 26 Q C 2.314 178.315 176.000 0.002 0.000 0.978 26 Q CA 2.061 57.863 55.803 -0.003 0.000 0.844 26 Q CB -0.208 28.529 28.738 -0.002 0.000 0.898 26 Q HN 0.519 nan 8.270 nan 0.000 0.426 27 A N 0.885 123.707 122.820 0.004 0.000 1.933 27 A HA -0.192 4.128 4.320 0.000 0.000 0.218 27 A C 2.194 179.786 177.584 0.014 0.000 1.175 27 A CA 1.569 53.613 52.037 0.012 0.000 0.628 27 A CB -0.597 18.412 19.000 0.016 0.000 0.814 27 A HN 0.370 nan 8.150 nan 0.000 0.444 28 R N -0.325 120.179 120.500 0.005 0.000 2.083 28 R HA -0.211 4.129 4.340 0.000 0.000 0.237 28 R C 2.315 178.619 176.300 0.006 0.000 1.137 28 R CA 2.024 58.127 56.100 0.005 0.000 0.951 28 R CB -0.372 29.924 30.300 -0.006 0.000 0.851 28 R HN 0.695 nan 8.270 nan 0.000 0.434 29 Q N 0.115 119.916 119.800 0.002 0.000 2.096 29 Q HA -0.157 4.183 4.340 0.000 0.000 0.204 29 Q C 2.233 178.236 176.000 0.005 0.000 0.982 29 Q CA 1.863 57.666 55.803 0.001 0.000 0.850 29 Q CB -0.113 28.624 28.738 -0.002 0.000 0.901 29 Q HN 0.452 nan 8.270 nan 0.000 0.422 30 I N -0.184 120.392 120.570 0.009 0.000 2.226 30 I HA -0.253 3.917 4.170 0.000 0.000 0.245 30 I C 2.193 178.322 176.117 0.020 0.000 1.100 30 I CA 0.781 62.088 61.300 0.013 0.000 1.374 30 I CB -0.271 37.737 38.000 0.013 0.000 1.057 30 I HN 0.057 nan 8.210 nan 0.000 0.413 31 V N 1.195 121.125 119.914 0.027 0.000 2.295 31 V HA -0.282 3.838 4.120 0.000 0.000 0.246 31 V C 2.412 178.522 176.094 0.027 0.000 1.049 31 V CA 1.787 64.111 62.300 0.039 0.000 1.024 31 V CB -0.457 31.395 31.823 0.047 0.000 0.648 31 V HN 0.362 nan 8.190 nan 0.000 0.447 32 L N -0.381 120.849 121.223 0.011 0.000 2.083 32 L HA -0.246 4.094 4.340 0.000 0.000 0.209 32 L C 2.627 179.491 176.870 -0.010 0.000 1.083 32 L CA 2.021 56.857 54.840 -0.006 0.000 0.752 32 L CB -0.560 41.491 42.059 -0.013 0.000 0.899 32 L HN 0.442 nan 8.230 nan 0.000 0.433 33 Q N -0.620 119.180 119.800 0.001 0.000 2.083 33 Q HA -0.190 4.150 4.340 0.000 0.000 0.198 33 Q C 2.146 178.157 176.000 0.019 0.000 0.969 33 Q CA 1.127 56.932 55.803 0.004 0.000 0.838 33 Q CB 0.220 28.961 28.738 0.005 0.000 0.900 33 Q HN 0.469 nan 8.270 nan 0.000 0.436 34 Q N 0.266 120.083 119.800 0.027 0.000 2.297 34 Q HA 0.059 4.399 4.340 0.000 0.000 0.203 34 Q C 1.232 177.273 176.000 0.068 0.000 0.931 34 Q CA 0.705 56.533 55.803 0.042 0.000 0.885 34 Q CB 0.482 29.238 28.738 0.031 0.000 0.991 34 Q HN 0.333 nan 8.270 nan 0.000 0.498 35 S N -0.482 115.258 115.700 0.067 0.000 2.634 35 S HA 0.315 4.785 4.470 0.000 0.000 0.261 35 S C -0.596 174.072 174.600 0.113 0.000 1.271 35 S CA -0.621 57.637 58.200 0.097 0.000 0.985 35 S CB 0.775 64.027 63.200 0.085 0.000 0.968 35 S HN 0.209 nan 8.310 nan 0.000 0.568 36 Y N 1.670 121.975 120.300 0.007 0.000 2.361 36 Y HA 0.508 5.058 4.550 0.000 0.000 0.337 36 Y C -2.574 173.289 175.900 -0.061 0.000 0.965 36 Y CA -2.251 55.836 58.100 -0.021 0.000 1.091 36 Y CB 2.048 40.498 38.460 -0.017 0.000 1.182 36 Y HN 0.556 nan 8.280 nan 0.000 0.450 37 P HA 0.196 nan 4.420 nan 0.000 0.276 37 P C -1.284 175.872 177.300 -0.239 0.000 1.230 37 P CA 0.095 62.999 63.100 -0.327 0.000 0.776 37 P CB 1.956 33.445 31.700 -0.352 0.000 0.888 38 V N 4.837 124.545 119.914 -0.343 0.000 2.789 38 V HA 0.452 4.572 4.120 0.000 0.000 0.311 38 V C 0.085 175.997 176.094 -0.303 0.000 1.073 38 V CA -0.764 61.328 62.300 -0.346 0.000 0.921 38 V CB 2.442 33.874 31.823 -0.652 0.000 1.009 38 V HN 0.523 nan 8.190 nan 0.000 0.426 39 I N 3.566 124.096 120.570 -0.067 0.000 2.418 39 I HA 0.611 4.781 4.170 0.000 0.000 0.287 39 I C -0.722 175.518 176.117 0.206 0.000 1.008 39 I CA -0.079 61.272 61.300 0.085 0.000 1.104 39 I CB 1.471 39.512 38.000 0.070 0.000 1.264 39 I HN 0.827 nan 8.210 nan 0.000 0.438 40 Q N 6.572 126.578 119.800 0.344 0.000 2.331 40 Q HA 0.302 4.642 4.340 0.000 0.000 0.272 40 Q C -1.354 174.871 176.000 0.376 0.000 1.062 40 Q CA -0.758 55.267 55.803 0.371 0.000 0.806 40 Q CB 2.225 31.185 28.738 0.370 0.000 1.312 40 Q HN 0.722 nan 8.270 nan 0.000 0.431 41 Q N 2.099 122.055 119.800 0.261 0.000 2.311 41 Q HA 0.159 4.499 4.340 0.000 0.000 0.272 41 Q C 0.162 176.175 176.000 0.021 0.000 1.012 41 Q CA 0.144 55.896 55.803 -0.085 0.000 0.891 41 Q CB 0.950 29.561 28.738 -0.212 0.000 1.201 41 Q HN 0.645 nan 8.270 nan 0.000 0.391 42 V N 0.088 120.010 119.914 0.013 0.000 3.572 42 V HA 0.432 4.552 4.120 0.000 0.000 0.260 42 V C 0.078 176.187 176.094 0.026 0.000 1.324 42 V CA 0.408 62.745 62.300 0.062 0.000 1.068 42 V CB 0.404 32.305 31.823 0.130 0.000 0.837 42 V HN 0.832 nan 8.190 nan 0.000 0.450 43 E N -0.698 119.497 120.200 -0.009 0.000 2.400 43 E HA 0.492 4.842 4.350 0.000 0.000 0.285 43 E C -1.542 175.010 176.600 -0.081 0.000 1.005 43 E CA -0.139 56.256 56.400 -0.010 0.000 0.816 43 E CB 2.256 32.005 29.700 0.080 0.000 1.220 43 E HN 0.220 nan 8.360 nan 0.000 0.426 44 T N 2.384 116.825 114.554 -0.189 0.000 2.912 44 T HA 0.555 4.905 4.350 0.000 0.000 0.299 44 T C -1.738 172.663 174.700 -0.498 0.000 1.052 44 T CA -0.318 61.574 62.100 -0.348 0.000 0.996 44 T CB 1.666 70.402 68.868 -0.220 0.000 1.070 44 T HN 0.500 nan 8.240 nan 0.000 0.465 45 Q N 1.914 121.224 119.800 -0.816 0.000 2.386 45 Q HA 0.577 4.917 4.340 0.000 0.000 0.274 45 Q C -1.764 173.935 176.000 -0.502 0.000 1.011 45 Q CA -0.627 54.780 55.803 -0.660 0.000 0.867 45 Q CB 2.168 30.424 28.738 -0.804 0.000 1.409 45 Q HN 0.670 nan 8.270 nan 0.000 0.395 46 T N 3.494 117.912 114.554 -0.226 0.000 2.841 46 T HA 0.818 5.168 4.350 0.000 0.000 0.283 46 T C -1.168 173.542 174.700 0.016 0.000 1.000 46 T CA -0.392 61.612 62.100 -0.161 0.000 0.977 46 T CB 0.524 69.303 68.868 -0.149 0.000 0.979 46 T HN 0.474 nan 8.240 nan 0.000 0.446 47 F N -0.583 119.268 119.950 -0.165 0.000 2.779 47 F HA 0.735 5.262 4.527 0.000 0.000 0.316 47 F C -1.819 173.962 175.800 -0.032 0.000 1.164 47 F CA -1.334 56.635 58.000 -0.052 0.000 0.924 47 F CB 1.125 40.158 39.000 0.055 0.000 1.348 47 F HN 0.344 nan 8.300 nan 0.000 0.467 48 D N 2.254 122.737 120.400 0.138 0.000 2.381 48 D HA 0.372 5.012 4.640 0.000 0.000 0.235 48 D C -1.958 174.486 176.300 0.239 0.000 1.068 48 D CA -2.500 51.531 54.000 0.052 0.000 0.832 48 D CB 2.326 43.178 40.800 0.087 0.000 1.101 48 D HN 0.317 nan 8.370 nan 0.000 0.515 49 P HA -0.108 nan 4.420 nan 0.000 0.229 49 P C 0.945 178.373 177.300 0.213 0.000 1.150 49 P CA 0.458 63.718 63.100 0.267 0.000 0.765 49 P CB 0.268 31.999 31.700 0.052 0.000 0.783 50 A N 0.124 123.055 122.820 0.185 0.000 2.015 50 A HA -0.137 4.183 4.320 0.000 0.000 0.219 50 A C 2.124 179.781 177.584 0.123 0.000 1.163 50 A CA 1.312 53.439 52.037 0.151 0.000 0.646 50 A CB -0.759 18.320 19.000 0.131 0.000 0.806 50 A HN 0.156 nan 8.150 nan 0.000 0.448 51 N N -0.474 118.310 118.700 0.139 0.000 2.439 51 N HA 0.067 4.807 4.740 0.000 0.000 0.176 51 N C 0.449 176.000 175.510 0.069 0.000 1.029 51 N CA 0.875 53.986 53.050 0.103 0.000 0.886 51 N CB 0.169 38.724 38.487 0.113 0.000 1.057 51 N HN 0.748 nan 8.380 nan 0.000 0.437 52 R N -1.257 119.309 120.500 0.110 0.000 2.663 52 R HA 0.484 4.824 4.340 0.000 0.000 0.267 52 R C -0.626 175.669 176.300 -0.008 0.000 1.038 52 R CA -0.564 55.504 56.100 -0.053 0.000 0.886 52 R CB 0.945 31.113 30.300 -0.220 0.000 1.249 52 R HN -0.053 nan 8.270 nan 0.000 0.463 53 S N -0.693 114.919 115.700 -0.147 0.000 2.800 53 S HA 0.190 4.660 4.470 0.000 0.000 0.266 53 S C -0.305 174.300 174.600 0.008 0.000 1.029 53 S CA -0.261 57.982 58.200 0.072 0.000 1.302 53 S CB 0.816 64.136 63.200 0.200 0.000 1.212 53 S HN 0.235 nan 8.310 nan 0.000 0.683 54 V N 2.854 122.536 119.914 -0.387 0.000 2.448 54 V HA 0.677 4.797 4.120 0.000 0.000 0.295 54 V C -1.350 174.336 176.094 -0.680 0.000 1.025 54 V CA -0.436 61.672 62.300 -0.321 0.000 0.859 54 V CB 1.011 32.692 31.823 -0.236 0.000 0.988 54 V HN 0.424 nan 8.190 nan 0.000 0.431 55 F N 2.134 122.008 119.950 -0.126 0.000 2.565 55 F HA 0.504 5.031 4.527 0.000 0.000 0.313 55 F C -0.085 175.631 175.800 -0.140 0.000 1.091 55 F CA -0.825 57.103 58.000 -0.119 0.000 0.915 55 F CB 1.971 40.918 39.000 -0.088 0.000 1.208 55 F HN 0.383 nan 8.300 nan 0.000 0.453 56 D N 2.671 123.101 120.400 0.049 0.000 2.441 56 D HA 0.361 5.001 4.640 0.000 0.000 0.231 56 D C -1.161 175.142 176.300 0.005 0.000 1.073 56 D CA -0.094 53.892 54.000 -0.023 0.000 0.850 56 D CB 1.654 42.416 40.800 -0.063 0.000 1.062 56 D HN 0.219 nan 8.370 nan 0.000 0.524 57 V N 3.430 123.320 119.914 -0.040 0.000 2.546 57 V HA 0.270 4.390 4.120 0.000 0.000 0.284 57 V C 0.696 176.750 176.094 -0.067 0.000 1.050 57 V CA -0.237 62.044 62.300 -0.031 0.000 0.981 57 V CB 1.652 33.426 31.823 -0.081 0.000 0.990 57 V HN 0.529 nan 8.190 nan 0.000 0.474 58 T N 7.432 121.971 114.554 -0.025 0.000 2.853 58 T HA 0.363 4.713 4.350 0.000 0.000 0.317 58 T C -2.169 172.536 174.700 0.008 0.000 1.059 58 T CA -0.794 61.291 62.100 -0.025 0.000 0.954 58 T CB 1.031 69.891 68.868 -0.014 0.000 0.994 58 T HN 0.559 nan 8.240 nan 0.000 0.479 59 P HA 0.441 nan 4.420 nan 0.000 0.274 59 P C -0.655 176.699 177.300 0.089 0.000 1.256 59 P CA -0.658 62.522 63.100 0.133 0.000 0.795 59 P CB 0.677 32.575 31.700 0.331 0.000 1.038 60 A N 1.708 124.571 122.820 0.072 0.000 2.354 60 A HA 0.230 4.550 4.320 0.000 0.000 0.269 60 A C 0.309 177.863 177.584 -0.051 0.000 1.109 60 A CA -0.483 51.546 52.037 -0.013 0.000 0.800 60 A CB -0.448 18.513 19.000 -0.064 0.000 1.045 60 A HN 0.469 nan 8.150 nan 0.000 0.489 61 N N 1.413 120.081 118.700 -0.052 0.000 2.719 61 N HA 0.323 5.063 4.740 0.000 0.000 0.243 61 N C -1.166 174.280 175.510 -0.107 0.000 1.104 61 N CA 0.157 53.173 53.050 -0.056 0.000 0.981 61 N CB 1.120 39.590 38.487 -0.029 0.000 1.290 61 N HN 0.416 nan 8.380 nan 0.000 0.513 62 V N 0.520 120.316 119.914 -0.196 0.000 2.733 62 V HA 0.698 4.818 4.120 0.000 0.000 0.306 62 V C 0.730 176.720 176.094 -0.173 0.000 1.084 62 V CA 0.231 62.395 62.300 -0.227 0.000 0.905 62 V CB 1.031 32.616 31.823 -0.397 0.000 1.010 62 V HN 0.787 nan 8.190 nan 0.000 0.424 63 G N 6.248 115.035 108.800 -0.023 0.000 2.594 63 G HA2 -0.269 3.691 3.960 0.000 0.000 0.297 63 G HA3 -0.269 3.691 3.960 0.000 0.000 0.297 63 G C -0.082 174.851 174.900 0.054 0.000 1.273 63 G CA 0.580 45.724 45.100 0.073 0.000 0.974 63 G HN 1.236 nan 8.290 nan 0.000 0.552 64 I N 0.744 121.382 120.570 0.113 0.000 2.312 64 I HA 0.371 4.541 4.170 0.000 0.000 0.290 64 I C 0.386 176.563 176.117 0.100 0.000 1.008 64 I CA -0.720 60.628 61.300 0.080 0.000 1.226 64 I CB 1.574 39.619 38.000 0.076 0.000 1.371 64 I HN 0.316 nan 8.210 nan 0.000 0.468 65 V N 7.687 127.622 119.914 0.036 0.000 2.461 65 V HA 0.183 4.303 4.120 0.000 0.000 0.275 65 V C 0.930 176.973 176.094 -0.085 0.000 1.047 65 V CA -0.296 61.987 62.300 -0.028 0.000 0.955 65 V CB 1.088 32.845 31.823 -0.110 0.000 0.988 65 V HN 0.754 nan 8.190 nan 0.000 0.471 66 K N 2.947 123.299 120.400 -0.080 0.000 2.276 66 K HA 0.456 4.776 4.320 0.000 0.000 0.198 66 K C 0.814 177.331 176.600 -0.139 0.000 1.052 66 K CA 0.731 57.009 56.287 -0.015 0.000 0.984 66 K CB 0.753 33.330 32.500 0.128 0.000 0.836 66 K HN 0.902 nan 8.250 nan 0.000 0.490 67 G N 0.226 108.726 108.800 -0.501 0.000 2.315 67 G HA2 0.383 4.343 3.960 0.000 0.000 0.294 67 G HA3 0.383 4.343 3.960 0.000 0.000 0.294 67 G C -1.983 172.063 174.900 -1.422 0.000 1.300 67 G CA -0.995 43.453 45.100 -1.085 0.000 0.843 67 G HN -0.005 nan 8.290 nan 0.000 0.527 68 F N -0.490 118.870 119.950 -0.984 0.000 2.547 68 F HA 0.653 5.180 4.527 0.000 0.000 0.316 68 F C -0.233 175.435 175.800 -0.221 0.000 1.121 68 F CA -0.806 56.961 58.000 -0.389 0.000 0.911 68 F CB 2.385 41.255 39.000 -0.217 0.000 1.179 68 F HN 0.418 nan 8.300 nan 0.000 0.443 69 L N 4.511 125.992 121.223 0.431 0.000 2.265 69 L HA 0.709 5.049 4.340 0.000 0.000 0.289 69 L C -1.059 176.153 176.870 0.569 0.000 1.033 69 L CA -0.481 54.750 54.840 0.652 0.000 0.814 69 L CB 1.088 43.583 42.059 0.727 0.000 1.203 69 L HN 0.402 nan 8.230 nan 0.000 0.423 70 V N 5.654 125.868 119.914 0.499 0.000 2.347 70 V HA 0.398 4.518 4.120 0.000 0.000 0.280 70 V C 0.046 176.337 176.094 0.329 0.000 1.021 70 V CA -0.783 61.749 62.300 0.387 0.000 0.847 70 V CB 1.166 33.149 31.823 0.266 0.000 0.990 70 V HN 0.717 nan 8.190 nan 0.000 0.444 71 K N 4.280 124.788 120.400 0.181 0.000 2.183 71 K HA 0.707 5.027 4.320 0.000 0.000 0.274 71 K C -1.378 175.221 176.600 -0.002 0.000 1.009 71 K CA -0.388 55.747 56.287 -0.252 0.000 0.888 71 K CB 1.594 33.958 32.500 -0.228 0.000 1.078 71 K HN 0.500 nan 8.250 nan 0.000 0.459 72 V N 3.496 123.392 119.914 -0.030 0.000 2.531 72 V HA 0.355 4.475 4.120 0.000 0.000 0.301 72 V C -0.417 175.706 176.094 0.047 0.000 1.034 72 V CA -0.847 61.535 62.300 0.136 0.000 0.865 72 V CB 1.675 33.704 31.823 0.343 0.000 0.995 72 V HN 1.002 nan 8.190 nan 0.000 0.424 73 T N 1.309 115.879 114.554 0.028 0.000 2.887 73 T HA 0.958 5.308 4.350 0.000 0.000 0.288 73 T C -0.478 174.236 174.700 0.023 0.000 1.021 73 T CA -0.546 61.569 62.100 0.026 0.000 1.000 73 T CB 2.271 71.143 68.868 0.005 0.000 1.034 73 T HN 1.355 nan 8.240 nan 0.000 0.467 74 A N 0.857 123.726 122.820 0.082 0.000 2.594 74 A HA 0.909 5.229 4.320 0.000 0.000 0.295 74 A C -0.954 176.720 177.584 0.151 0.000 1.071 74 A CA -0.816 51.299 52.037 0.131 0.000 0.685 74 A CB 1.278 20.459 19.000 0.302 0.000 1.285 74 A HN 1.648 nan 8.150 nan 0.000 0.405 75 A N 1.364 124.276 122.820 0.153 0.000 2.318 75 A HA 0.767 5.087 4.320 0.000 0.000 0.317 75 A C -0.832 176.821 177.584 0.115 0.000 1.159 75 A CA -0.291 51.806 52.037 0.100 0.000 0.799 75 A CB 0.379 19.407 19.000 0.047 0.000 1.194 75 A HN 0.748 nan 8.150 nan 0.000 0.479 76 I N 2.087 122.671 120.570 0.023 0.000 2.406 76 I HA 0.342 4.512 4.170 0.000 0.000 0.290 76 I C -0.256 175.767 176.117 -0.156 0.000 0.999 76 I CA -0.230 61.011 61.300 -0.099 0.000 1.124 76 I CB 2.412 40.329 38.000 -0.138 0.000 1.289 76 I HN 0.562 nan 8.210 nan 0.000 0.441 77 T N 4.429 118.875 114.554 -0.180 0.000 2.771 77 T HA 0.217 4.567 4.350 0.000 0.000 0.281 77 T C -0.062 174.483 174.700 -0.258 0.000 0.982 77 T CA -0.544 61.450 62.100 -0.175 0.000 0.978 77 T CB 0.826 69.629 68.868 -0.107 0.000 0.930 77 T HN 0.389 nan 8.240 nan 0.000 0.447 78 N N 3.198 121.759 118.700 -0.233 0.000 2.558 78 N HA 0.115 4.855 4.740 0.000 0.000 0.233 78 N C 0.194 175.624 175.510 -0.133 0.000 1.038 78 N CA -0.439 52.472 53.050 -0.232 0.000 0.934 78 N CB 0.199 38.561 38.487 -0.209 0.000 1.175 78 N HN 0.372 nan 8.380 nan 0.000 0.512 79 N N 1.528 120.152 118.700 -0.127 0.000 2.362 79 N HA -0.061 4.679 4.740 0.000 0.000 0.204 79 N C -0.235 175.242 175.510 -0.055 0.000 1.166 79 N CA 0.007 53.007 53.050 -0.083 0.000 0.831 79 N CB -0.185 38.249 38.487 -0.087 0.000 1.008 79 N HN 0.641 nan 8.380 nan 0.000 0.472 80 H N 0.031 119.034 119.070 -0.112 0.000 2.690 80 H HA 0.285 4.841 4.556 0.000 0.000 0.365 80 H C 1.205 176.493 175.328 -0.065 0.000 1.142 80 H CA 0.215 56.213 56.048 -0.084 0.000 1.417 80 H CB 1.178 30.889 29.762 -0.086 0.000 1.446 80 H HN 0.092 nan 8.280 nan 0.000 0.599 81 A N 2.172 124.792 122.820 -0.334 0.000 1.897 81 A HA -0.086 4.234 4.320 0.000 0.000 0.215 81 A C 1.813 179.422 177.584 0.042 0.000 1.181 81 A CA 1.932 53.888 52.037 -0.134 0.000 0.620 81 A CB -0.429 18.450 19.000 -0.202 0.000 0.821 81 A HN 0.856 nan 8.150 nan 0.000 0.443 82 T N -4.768 109.943 114.554 0.263 0.000 3.046 82 T HA 0.207 4.557 4.350 0.000 0.000 0.270 82 T C -0.054 174.726 174.700 0.134 0.000 0.920 82 T CA -0.293 61.914 62.100 0.179 0.000 0.874 82 T CB 0.210 69.146 68.868 0.114 0.000 1.214 82 T HN 0.167 nan 8.240 nan 0.000 0.536 83 E N 1.587 121.859 120.200 0.120 0.000 2.204 83 E HA 0.759 5.109 4.350 0.000 0.000 0.276 83 E C -0.298 176.191 176.600 -0.185 0.000 0.974 83 E CA -0.477 55.797 56.400 -0.208 0.000 0.815 83 E CB 2.036 31.398 29.700 -0.564 0.000 1.119 83 E HN 0.509 nan 8.360 nan 0.000 0.393 84 A N 1.887 124.633 122.820 -0.122 0.000 2.247 84 A HA 0.731 5.051 4.320 0.000 0.000 0.313 84 A C -0.106 177.423 177.584 -0.092 0.000 1.109 84 A CA -0.546 51.434 52.037 -0.095 0.000 0.890 84 A CB 0.793 19.762 19.000 -0.052 0.000 1.239 84 A HN 0.401 nan 8.150 nan 0.000 0.506 85 V N -4.041 115.836 119.914 -0.061 0.000 3.078 85 V HA 0.953 5.073 4.120 0.000 0.000 0.311 85 V C -0.239 175.937 176.094 0.136 0.000 1.138 85 V CA -0.328 61.985 62.300 0.022 0.000 1.007 85 V CB 1.143 32.981 31.823 0.024 0.000 1.045 85 V HN 1.913 nan 8.190 nan 0.000 0.432 86 A N 2.461 125.419 122.820 0.230 0.000 2.454 86 A HA 0.846 5.166 4.320 0.000 0.000 0.302 86 A C -0.555 177.160 177.584 0.218 0.000 1.079 86 A CA -0.991 51.199 52.037 0.256 0.000 0.731 86 A CB 1.463 20.528 19.000 0.108 0.000 1.299 86 A HN 1.109 nan 8.150 nan 0.000 0.413 87 L N 1.890 123.134 121.223 0.035 0.000 2.543 87 L HA 0.118 4.458 4.340 0.000 0.000 0.285 87 L C 1.478 178.249 176.870 -0.164 0.000 1.236 87 L CA 0.179 54.832 54.840 -0.312 0.000 0.871 87 L CB 0.382 42.294 42.059 -0.245 0.000 1.121 87 L HN 0.998 nan 8.230 nan 0.000 0.501 88 T N -1.869 112.559 114.554 -0.210 0.000 2.770 88 T HA 0.089 4.439 4.350 0.000 0.000 0.281 88 T C 0.751 175.366 174.700 -0.140 0.000 0.981 88 T CA -0.802 61.194 62.100 -0.174 0.000 0.955 88 T CB 0.797 69.528 68.868 -0.228 0.000 1.060 88 T HN 0.501 nan 8.240 nan 0.000 0.531 89 D N -0.259 120.033 120.400 -0.181 0.000 2.178 89 D HA -0.014 4.626 4.640 0.000 0.000 0.201 89 D C 1.497 177.940 176.300 0.239 0.000 0.980 89 D CA 1.045 55.029 54.000 -0.028 0.000 0.842 89 D CB -0.222 40.515 40.800 -0.106 0.000 0.948 89 D HN 0.465 nan 8.370 nan 0.000 0.472 90 F N 0.163 120.040 119.950 -0.121 0.000 2.473 90 F HA 0.246 4.773 4.527 0.000 0.000 0.294 90 F C 2.182 177.930 175.800 -0.087 0.000 1.103 90 F CA 0.414 58.379 58.000 -0.060 0.000 1.442 90 F CB -0.907 38.025 39.000 -0.113 0.000 1.097 90 F HN -0.026 nan 8.300 nan 0.000 0.547 91 G N 2.644 111.465 108.800 0.034 0.000 2.672 91 G HA2 -0.339 3.621 3.960 0.000 0.000 0.324 91 G HA3 -0.339 3.621 3.960 0.000 0.000 0.324 91 G C -1.144 173.730 174.900 -0.044 0.000 1.286 91 G CA 0.545 45.584 45.100 -0.102 0.000 1.004 91 G HN 0.206 nan 8.290 nan 0.000 0.548 92 P HA 0.049 nan 4.420 nan 0.000 0.228 92 P C 1.607 178.920 177.300 0.021 0.000 1.151 92 P CA 2.262 65.372 63.100 0.018 0.000 0.770 92 P CB -0.377 31.327 31.700 0.007 0.000 0.786 93 A N 0.075 122.868 122.820 -0.045 0.000 2.172 93 A HA -0.097 4.223 4.320 0.000 0.000 0.216 93 A C 1.831 179.550 177.584 0.225 0.000 1.154 93 A CA 1.006 53.012 52.037 -0.053 0.000 0.701 93 A CB -0.984 17.876 19.000 -0.233 0.000 0.789 93 A HN 0.125 nan 8.150 nan 0.000 0.465 94 N N -0.362 118.470 118.700 0.220 0.000 2.268 94 N HA 0.188 4.928 4.740 0.000 0.000 0.204 94 N C 1.033 176.689 175.510 0.242 0.000 1.124 94 N CA 0.074 53.277 53.050 0.255 0.000 0.838 94 N CB 0.122 38.740 38.487 0.219 0.000 0.994 94 N HN 0.469 nan 8.380 nan 0.000 0.489 95 L N -0.289 121.111 121.223 0.296 0.000 2.201 95 L HA 0.007 4.347 4.340 0.000 0.000 0.212 95 L C 0.297 177.351 176.870 0.307 0.000 1.105 95 L CA 0.775 55.818 54.840 0.338 0.000 0.775 95 L CB 0.248 42.527 42.059 0.367 0.000 0.913 95 L HN -0.120 nan 8.230 nan 0.000 0.440 96 V N -0.333 119.688 119.914 0.178 0.000 2.384 96 V HA 0.112 4.232 4.120 0.000 0.000 0.287 96 V C 0.556 176.559 176.094 -0.151 0.000 1.020 96 V CA -0.416 61.757 62.300 -0.212 0.000 0.850 96 V CB 1.672 33.056 31.823 -0.732 0.000 0.987 96 V HN 0.219 nan 8.190 nan 0.000 0.436 97 Q N 3.631 123.350 119.800 -0.135 0.000 2.062 97 Q HA 0.153 4.493 4.340 0.000 0.000 0.196 97 Q C 0.322 176.227 176.000 -0.159 0.000 0.967 97 Q CA 1.008 56.772 55.803 -0.065 0.000 0.832 97 Q CB 0.381 29.105 28.738 -0.023 0.000 0.899 97 Q HN 0.603 nan 8.270 nan 0.000 0.442 98 R N -0.818 119.538 120.500 -0.240 0.000 2.739 98 R HA 0.620 4.960 4.340 0.000 0.000 0.271 98 R C -1.751 174.359 176.300 -0.318 0.000 1.010 98 R CA -0.516 55.433 56.100 -0.253 0.000 0.897 98 R CB 2.575 32.773 30.300 -0.170 0.000 1.236 98 R HN -0.059 nan 8.270 nan 0.000 0.466 99 V N 2.961 122.704 119.914 -0.284 0.000 2.971 99 V HA 0.697 4.817 4.120 0.000 0.000 0.309 99 V C -1.548 174.428 176.094 -0.197 0.000 1.130 99 V CA -0.599 61.533 62.300 -0.279 0.000 0.964 99 V CB 2.136 33.766 31.823 -0.321 0.000 1.029 99 V HN 0.634 nan 8.190 nan 0.000 0.427 100 I N 5.922 126.394 120.570 -0.163 0.000 2.607 100 I HA 0.420 4.590 4.170 0.000 0.000 0.290 100 I C -1.828 174.228 176.117 -0.101 0.000 1.129 100 I CA -0.657 60.555 61.300 -0.146 0.000 1.042 100 I CB 2.223 40.145 38.000 -0.131 0.000 1.242 100 I HN 0.747 nan 8.210 nan 0.000 0.421 101 Y N 6.271 126.419 120.300 -0.254 0.000 2.376 101 Y HA 0.596 5.146 4.550 0.000 0.000 0.340 101 Y C -1.715 174.056 175.900 -0.215 0.000 0.965 101 Y CA -0.695 57.292 58.100 -0.189 0.000 1.078 101 Y CB 1.294 39.651 38.460 -0.171 0.000 1.193 101 Y HN 0.362 nan 8.280 nan 0.000 0.452 102 Y N 4.667 124.459 120.300 -0.846 0.000 2.364 102 Y HA 0.294 4.844 4.550 0.000 0.000 0.340 102 Y C -0.089 175.280 175.900 -0.885 0.000 0.975 102 Y CA -1.021 56.743 58.100 -0.561 0.000 1.089 102 Y CB 1.168 39.439 38.460 -0.315 0.000 1.192 102 Y HN 0.719 nan 8.280 nan 0.000 0.454 103 D N 2.727 122.988 120.400 -0.231 0.000 2.451 103 D HA 0.234 4.874 4.640 0.000 0.000 0.259 103 D C -2.230 174.066 176.300 -0.007 0.000 1.201 103 D CA -2.299 51.659 54.000 -0.070 0.000 1.028 103 D CB 0.411 41.356 40.800 0.242 0.000 1.095 103 D HN 0.165 nan 8.370 nan 0.000 0.539 104 P HA -0.066 nan 4.420 nan 0.000 0.221 104 P C -0.008 177.306 177.300 0.023 0.000 1.145 104 P CA 1.046 64.157 63.100 0.018 0.000 0.795 104 P CB 0.102 31.818 31.700 0.028 0.000 0.775 105 D N -1.343 119.089 120.400 0.054 0.000 2.358 105 D HA 0.058 4.698 4.640 0.000 0.000 0.224 105 D C 0.260 176.595 176.300 0.058 0.000 1.123 105 D CA -0.005 54.025 54.000 0.051 0.000 0.833 105 D CB -0.510 40.328 40.800 0.063 0.000 0.946 105 D HN 0.026 nan 8.370 nan 0.000 0.505 106 N N 1.038 119.775 118.700 0.062 0.000 2.741 106 N HA -0.215 4.525 4.740 0.000 0.000 0.251 106 N C 0.121 175.745 175.510 0.189 0.000 1.112 106 N CA 0.676 53.784 53.050 0.097 0.000 0.750 106 N CB -1.046 37.458 38.487 0.028 0.000 1.119 106 N HN 0.365 nan 8.380 nan 0.000 0.561 107 Q N 1.199 121.097 119.800 0.164 0.000 2.256 107 Q HA 0.350 4.690 4.340 0.000 0.000 0.254 107 Q C -0.131 175.955 176.000 0.145 0.000 0.916 107 Q CA -0.198 55.684 55.803 0.132 0.000 0.932 107 Q CB 0.750 29.541 28.738 0.088 0.000 1.207 107 Q HN 0.116 nan 8.270 nan 0.000 0.426 108 R N 3.051 123.551 120.500 -0.001 0.000 2.490 108 R HA 0.266 4.606 4.340 0.000 0.000 0.280 108 R C 0.292 176.590 176.300 -0.002 0.000 1.077 108 R CA -0.136 55.868 56.100 -0.161 0.000 1.065 108 R CB 0.668 30.752 30.300 -0.360 0.000 1.003 108 R HN 0.820 nan 8.270 nan 0.000 0.470 109 H N 0.221 119.255 119.070 -0.061 0.000 5.067 109 H HA 0.144 4.700 4.556 0.000 0.000 0.118 109 H C 0.089 175.335 175.328 -0.138 0.000 1.355 109 H CA -0.343 55.681 56.048 -0.039 0.000 0.741 109 H CB 0.262 30.067 29.762 0.072 0.000 1.615 109 H HN 0.381 nan 8.280 nan 0.000 0.266 110 T N 1.526 116.082 114.554 0.003 0.000 2.916 110 T HA 0.085 4.435 4.350 0.000 0.000 0.303 110 T C 0.112 174.744 174.700 -0.114 0.000 1.025 110 T CA 0.472 62.496 62.100 -0.127 0.000 1.142 110 T CB 0.315 69.071 68.868 -0.187 0.000 0.947 110 T HN 0.390 nan 8.240 nan 0.000 0.544 111 E N 2.172 122.308 120.200 -0.105 0.000 2.642 111 E HA 0.433 4.783 4.350 0.000 0.000 0.284 111 E C -0.804 175.750 176.600 -0.076 0.000 1.039 111 E CA -0.466 55.873 56.400 -0.103 0.000 0.777 111 E CB 0.922 30.569 29.700 -0.088 0.000 1.473 111 E HN 0.592 nan 8.360 nan 0.000 0.388 112 T N 0.985 115.468 114.554 -0.119 0.000 2.731 112 T HA 0.447 4.797 4.350 0.000 0.000 0.300 112 T C -0.920 173.645 174.700 -0.225 0.000 1.283 112 T CA -0.221 61.805 62.100 -0.124 0.000 1.005 112 T CB 1.076 69.942 68.868 -0.002 0.000 1.420 112 T HN 0.416 nan 8.240 nan 0.000 0.503 113 S N 0.003 115.498 115.700 -0.342 0.000 2.617 113 S HA 0.485 4.955 4.470 0.000 0.000 0.269 113 S C 1.628 175.964 174.600 -0.440 0.000 1.292 113 S CA 0.056 57.979 58.200 -0.462 0.000 1.010 113 S CB 0.858 63.547 63.200 -0.853 0.000 0.944 113 S HN 1.073 nan 8.310 nan 0.000 0.536 114 G N 1.081 109.680 108.800 -0.335 0.000 2.418 114 G HA2 -0.172 3.788 3.960 0.000 0.000 0.217 114 G HA3 -0.172 3.788 3.960 0.000 0.000 0.217 114 G C 1.323 176.211 174.900 -0.019 0.000 1.158 114 G CA 0.755 45.711 45.100 -0.240 0.000 0.771 114 G HN 0.960 nan 8.290 nan 0.000 0.545 115 W N 0.205 121.460 121.300 -0.074 0.000 2.388 115 W HA -0.027 4.633 4.660 0.000 0.000 0.294 115 W C 1.793 177.996 176.519 -0.527 0.000 1.212 115 W CA 0.842 57.954 57.345 -0.389 0.000 1.271 115 W CB -1.046 28.141 29.460 -0.455 0.000 1.126 115 W HN 0.416 nan 8.180 nan 0.000 0.535 116 H N 1.261 119.965 119.070 -0.610 0.000 2.326 116 H HA -0.183 4.373 4.556 0.000 0.000 0.301 116 H C 2.353 177.574 175.328 -0.179 0.000 1.081 116 H CA 1.806 57.628 56.048 -0.376 0.000 1.334 116 H CB -0.130 29.245 29.762 -0.646 0.000 1.385 116 H HN 0.114 nan 8.280 nan 0.000 0.504 117 L N 1.071 122.069 121.223 -0.375 0.000 2.013 117 L HA -0.219 4.121 4.340 0.000 0.000 0.212 117 L C 2.594 179.367 176.870 -0.161 0.000 1.073 117 L CA 2.469 57.125 54.840 -0.306 0.000 0.753 117 L CB -1.136 40.811 42.059 -0.186 0.000 0.890 117 L HN 0.379 nan 8.230 nan 0.000 0.432 118 H N -1.320 117.677 119.070 -0.121 0.000 2.353 118 H HA -0.189 4.367 4.556 0.000 0.000 0.300 118 H C 1.846 177.157 175.328 -0.028 0.000 1.090 118 H CA 2.190 58.163 56.048 -0.126 0.000 1.327 118 H CB -0.352 29.307 29.762 -0.171 0.000 1.383 118 H HN 0.347 nan 8.280 nan 0.000 0.508 119 F N -0.231 119.602 119.950 -0.196 0.000 2.216 119 F HA -0.103 4.424 4.527 0.000 0.000 0.300 119 F C 2.662 178.394 175.800 -0.114 0.000 1.085 119 F CA 0.858 58.791 58.000 -0.112 0.000 1.326 119 F CB -0.975 38.002 39.000 -0.038 0.000 1.027 119 F HN 0.103 nan 8.300 nan 0.000 0.497 120 V N 0.070 119.970 119.914 -0.023 0.000 2.427 120 V HA -0.270 3.850 4.120 0.000 0.000 0.248 120 V C 1.939 177.976 176.094 -0.095 0.000 1.051 120 V CA 1.799 64.071 62.300 -0.047 0.000 1.048 120 V CB -0.839 30.887 31.823 -0.161 0.000 0.666 120 V HN 0.363 nan 8.190 nan 0.000 0.456 121 N N -0.287 118.269 118.700 -0.240 0.000 2.104 121 N HA -0.187 4.553 4.740 0.000 0.000 0.190 121 N C 1.838 177.216 175.510 -0.220 0.000 1.024 121 N CA 1.818 54.606 53.050 -0.436 0.000 0.853 121 N CB -0.201 37.623 38.487 -1.106 0.000 1.008 121 N HN 0.416 nan 8.380 nan 0.000 0.424 122 T N 0.591 115.048 114.554 -0.162 0.000 2.708 122 T HA -0.092 4.258 4.350 0.000 0.000 0.266 122 T C 2.062 176.729 174.700 -0.056 0.000 1.037 122 T CA 1.196 63.272 62.100 -0.041 0.000 1.146 122 T CB -0.338 68.481 68.868 -0.082 0.000 0.865 122 T HN 0.330 nan 8.240 nan 0.000 0.435 123 A N 1.890 124.684 122.820 -0.042 0.000 1.908 123 A HA -0.155 4.165 4.320 0.000 0.000 0.218 123 A C 2.276 179.850 177.584 -0.016 0.000 1.181 123 A CA 1.404 53.379 52.037 -0.102 0.000 0.627 123 A CB -0.335 18.565 19.000 -0.166 0.000 0.818 123 A HN 0.294 nan 8.150 nan 0.000 0.445 124 K N -0.657 119.740 120.400 -0.005 0.000 2.155 124 K HA -0.133 4.187 4.320 0.000 0.000 0.203 124 K C 2.141 178.725 176.600 -0.027 0.000 1.052 124 K CA 1.415 57.689 56.287 -0.022 0.000 0.948 124 K CB -0.214 32.245 32.500 -0.067 0.000 0.728 124 K HN 0.762 nan 8.250 nan 0.000 0.448 125 Q N -0.055 119.747 119.800 0.003 0.000 2.187 125 Q HA -0.073 4.267 4.340 0.000 0.000 0.199 125 Q C 0.641 176.629 176.000 -0.020 0.000 0.957 125 Q CA 1.262 57.073 55.803 0.013 0.000 0.857 125 Q CB 0.248 29.045 28.738 0.099 0.000 0.929 125 Q HN 0.440 nan 8.270 nan 0.000 0.453 126 G N -0.572 108.209 108.800 -0.032 0.000 2.141 126 G HA2 -0.164 3.796 3.960 0.000 0.000 0.242 126 G HA3 -0.164 3.796 3.960 0.000 0.000 0.242 126 G C -0.067 174.790 174.900 -0.072 0.000 0.982 126 G CA 0.201 45.273 45.100 -0.047 0.000 0.662 126 G HN 0.823 nan 8.290 nan 0.000 0.527 127 A N -1.302 121.473 122.820 -0.076 0.000 2.597 127 A HA 0.786 5.106 4.320 0.000 0.000 0.292 127 A C -3.133 174.414 177.584 -0.060 0.000 1.057 127 A CA -0.742 51.242 52.037 -0.088 0.000 0.674 127 A CB 0.715 19.674 19.000 -0.068 0.000 1.278 127 A HN 0.156 nan 8.150 nan 0.000 0.416 128 P HA 0.111 nan 4.420 nan 0.000 0.258 128 P C -0.347 177.018 177.300 0.108 0.000 1.172 128 P CA 0.563 63.677 63.100 0.023 0.000 0.762 128 P CB -0.144 31.570 31.700 0.024 0.000 0.764 129 F N 5.762 125.720 119.950 0.014 0.000 2.612 129 F HA -0.058 4.469 4.527 0.000 0.000 0.389 129 F C 1.173 176.995 175.800 0.038 0.000 1.055 129 F CA 0.361 58.378 58.000 0.029 0.000 1.232 129 F CB -0.402 38.642 39.000 0.072 0.000 1.044 129 F HN 0.274 nan 8.300 nan 0.000 0.560 130 L N 3.597 124.450 121.223 -0.617 0.000 3.976 130 L HA -0.323 4.017 4.340 0.000 0.000 0.418 130 L C 0.621 177.338 176.870 -0.255 0.000 1.177 130 L CA 0.558 55.052 54.840 -0.576 0.000 0.968 130 L CB -2.348 39.212 42.059 -0.830 0.000 1.933 130 L HN 0.735 nan 8.230 nan 0.000 0.976 131 S N -1.849 113.766 115.700 -0.141 0.000 2.645 131 S HA 0.530 5.000 4.470 0.000 0.000 0.266 131 S C 0.317 174.867 174.600 -0.082 0.000 1.258 131 S CA -0.034 58.123 58.200 -0.073 0.000 0.990 131 S CB 2.196 65.380 63.200 -0.027 0.000 0.967 131 S HN 0.274 nan 8.310 nan 0.000 0.556 132 S N 1.715 117.384 115.700 -0.053 0.000 2.498 132 S HA 0.449 4.919 4.470 0.000 0.000 0.324 132 S C -0.047 174.532 174.600 -0.036 0.000 1.071 132 S CA -1.020 57.153 58.200 -0.045 0.000 1.113 132 S CB -0.422 62.763 63.200 -0.025 0.000 0.976 132 S HN 0.779 nan 8.310 nan 0.000 0.462 133 M N 4.124 123.695 119.600 -0.048 0.000 2.240 133 M HA 0.544 5.024 4.480 0.000 0.000 0.333 133 M C -0.863 175.418 176.300 -0.031 0.000 1.110 133 M CA -0.408 54.866 55.300 -0.043 0.000 1.173 133 M CB 0.496 33.060 32.600 -0.059 0.000 1.458 133 M HN 0.247 nan 8.290 nan 0.000 0.458 134 V N 2.628 122.528 119.914 -0.022 0.000 2.439 134 V HA 0.602 4.722 4.120 0.000 0.000 0.282 134 V C 0.466 176.550 176.094 -0.017 0.000 1.039 134 V CA -0.164 62.129 62.300 -0.011 0.000 0.913 134 V CB 1.182 33.003 31.823 -0.004 0.000 0.983 134 V HN 1.107 nan 8.190 nan 0.000 0.460 135 T N -0.269 114.279 114.554 -0.009 0.000 2.838 135 T HA 0.350 4.700 4.350 0.000 0.000 0.292 135 T C 0.254 174.957 174.700 0.006 0.000 1.113 135 T CA -0.285 61.807 62.100 -0.014 0.000 1.008 135 T CB 1.905 70.751 68.868 -0.038 0.000 1.259 135 T HN 0.628 nan 8.240 nan 0.000 0.520 136 D N -0.074 120.328 120.400 0.004 0.000 2.336 136 D HA 0.074 4.714 4.640 0.000 0.000 0.229 136 D C 0.666 176.984 176.300 0.029 0.000 1.061 136 D CA -0.174 53.834 54.000 0.014 0.000 0.875 136 D CB -0.387 40.418 40.800 0.007 0.000 0.904 136 D HN 0.390 nan 8.370 nan 0.000 0.525 137 S N 1.792 117.519 115.700 0.045 0.000 2.544 137 S HA 0.078 4.548 4.470 0.000 0.000 0.290 137 S C -1.044 173.609 174.600 0.089 0.000 1.276 137 S CA -0.930 57.321 58.200 0.086 0.000 1.075 137 S CB 0.989 64.288 63.200 0.165 0.000 0.849 137 S HN 0.099 nan 8.310 nan 0.000 0.494 138 P HA 0.060 nan 4.420 nan 0.000 0.225 138 P C 0.121 177.437 177.300 0.027 0.000 1.156 138 P CA 0.338 63.461 63.100 0.038 0.000 0.787 138 P CB -0.044 31.670 31.700 0.024 0.000 0.802 139 I N 1.180 121.778 120.570 0.048 0.000 2.648 139 I HA -0.022 4.148 4.170 0.000 0.000 0.284 139 I C 1.350 177.409 176.117 -0.097 0.000 1.153 139 I CA 0.286 61.553 61.300 -0.054 0.000 1.426 139 I CB 0.171 38.129 38.000 -0.070 0.000 1.381 139 I HN -0.267 nan 8.210 nan 0.000 0.571 140 K N 6.534 126.829 120.400 -0.176 0.000 3.233 140 K HA 0.072 4.392 4.320 0.000 0.000 0.283 140 K C -0.709 175.802 176.600 -0.148 0.000 1.209 140 K CA -0.017 56.197 56.287 -0.121 0.000 1.197 140 K CB -0.586 31.862 32.500 -0.088 0.000 1.431 140 K HN 0.366 nan 8.250 nan 0.000 0.326 141 Y N 0.566 120.856 120.300 -0.018 0.000 2.296 141 Y HA 0.299 4.849 4.550 0.000 0.000 0.343 141 Y C 1.551 177.439 175.900 -0.021 0.000 1.292 141 Y CA 0.660 58.746 58.100 -0.023 0.000 1.490 141 Y CB 0.785 39.229 38.460 -0.026 0.000 1.359 141 Y HN 0.449 nan 8.280 nan 0.000 0.599 142 G N 0.072 108.966 108.800 0.157 0.000 2.332 142 G HA2 -0.028 3.932 3.960 0.000 0.000 0.265 142 G HA3 -0.028 3.932 3.960 0.000 0.000 0.265 142 G C -1.745 173.180 174.900 0.040 0.000 1.329 142 G CA -0.834 44.311 45.100 0.075 0.000 0.949 142 G HN 0.533 nan 8.290 nan 0.000 0.476 143 D N 0.540 120.954 120.400 0.024 0.000 2.508 143 D HA 0.442 5.082 4.640 0.000 0.000 0.224 143 D C 1.384 177.693 176.300 0.014 0.000 1.171 143 D CA 0.094 54.102 54.000 0.014 0.000 1.006 143 D CB 0.681 41.489 40.800 0.013 0.000 1.073 143 D HN 0.244 nan 8.370 nan 0.000 0.513 144 V N 2.801 122.722 119.914 0.011 0.000 2.575 144 V HA -0.030 4.090 4.120 0.000 0.000 0.242 144 V C 1.881 177.979 176.094 0.007 0.000 1.045 144 V CA 0.780 63.084 62.300 0.006 0.000 1.065 144 V CB -0.117 31.706 31.823 -0.000 0.000 0.717 144 V HN 0.552 nan 8.190 nan 0.000 0.467 145 M N -0.443 119.161 119.600 0.005 0.000 2.371 145 M HA 0.286 4.766 4.480 0.000 0.000 0.246 145 M C 0.373 176.689 176.300 0.026 0.000 1.103 145 M CA 0.091 55.398 55.300 0.011 0.000 1.010 145 M CB -0.620 31.978 32.600 -0.003 0.000 1.457 145 M HN 0.380 nan 8.290 nan 0.000 0.486 146 N N 1.166 119.880 118.700 0.024 0.000 2.699 146 N HA -0.142 4.598 4.740 0.000 0.000 0.256 146 N C 1.026 176.575 175.510 0.065 0.000 0.993 146 N CA 0.269 53.343 53.050 0.040 0.000 0.759 146 N CB -1.237 37.279 38.487 0.049 0.000 0.906 146 N HN 0.155 nan 8.380 nan 0.000 0.541 147 V N -0.210 119.725 119.914 0.036 0.000 2.287 147 V HA -0.113 4.007 4.120 0.000 0.000 0.248 147 V C 1.416 177.611 176.094 0.169 0.000 1.053 147 V CA 1.564 63.897 62.300 0.055 0.000 1.027 147 V CB 0.018 31.762 31.823 -0.131 0.000 0.646 147 V HN 0.409 nan 8.190 nan 0.000 0.447 148 I N 0.375 120.997 120.570 0.087 0.000 2.410 148 I HA 0.488 4.658 4.170 0.000 0.000 0.286 148 I C -1.119 175.036 176.117 0.063 0.000 1.009 148 I CA -0.296 61.065 61.300 0.102 0.000 1.111 148 I CB 1.760 39.801 38.000 0.068 0.000 1.262 148 I HN 0.229 nan 8.210 nan 0.000 0.443 149 D N 5.388 125.831 120.400 0.070 0.000 2.717 149 D HA 0.799 5.439 4.640 0.000 0.000 0.223 149 D C -1.613 174.732 176.300 0.074 0.000 1.240 149 D CA -0.298 53.740 54.000 0.063 0.000 0.801 149 D CB 2.294 43.135 40.800 0.068 0.000 1.556 149 D HN 0.679 nan 8.370 nan 0.000 0.462 150 A N 2.486 125.352 122.820 0.077 0.000 2.555 150 A HA 0.633 4.953 4.320 0.000 0.000 0.297 150 A C -2.819 174.845 177.584 0.133 0.000 1.060 150 A CA -1.153 50.954 52.037 0.117 0.000 0.710 150 A CB 1.425 20.479 19.000 0.089 0.000 1.282 150 A HN 0.425 nan 8.150 nan 0.000 0.399 151 P HA 0.306 nan 4.420 nan 0.000 0.268 151 P C 0.987 178.417 177.300 0.217 0.000 1.204 151 P CA 0.467 63.663 63.100 0.161 0.000 0.768 151 P CB 1.309 33.084 31.700 0.124 0.000 0.842 152 A N 3.543 126.446 122.820 0.138 0.000 1.978 152 A HA -0.039 4.281 4.320 0.000 0.000 0.220 152 A C 1.124 178.826 177.584 0.197 0.000 1.170 152 A CA 1.934 54.047 52.037 0.126 0.000 0.636 152 A CB -0.946 18.098 19.000 0.074 0.000 0.810 152 A HN 0.739 nan 8.150 nan 0.000 0.448 153 T N -3.828 110.833 114.554 0.178 0.000 2.883 153 T HA 0.673 5.023 4.350 0.000 0.000 0.301 153 T C -0.882 173.840 174.700 0.036 0.000 1.158 153 T CA -0.630 61.557 62.100 0.145 0.000 1.007 153 T CB 1.478 70.387 68.868 0.068 0.000 1.186 153 T HN 0.174 nan 8.240 nan 0.000 0.499 154 I N 1.826 122.339 120.570 -0.094 0.000 2.439 154 I HA 0.575 4.745 4.170 0.000 0.000 0.283 154 I C 0.618 176.654 176.117 -0.135 0.000 1.023 154 I CA -1.114 60.076 61.300 -0.184 0.000 1.100 154 I CB 1.455 39.210 38.000 -0.409 0.000 1.238 154 I HN 1.030 nan 8.210 nan 0.000 0.445 155 A N 4.738 127.508 122.820 -0.083 0.000 2.366 155 A HA 0.712 5.032 4.320 0.000 0.000 0.249 155 A C 0.632 178.177 177.584 -0.066 0.000 1.084 155 A CA -0.287 51.714 52.037 -0.061 0.000 0.794 155 A CB 0.460 19.439 19.000 -0.035 0.000 1.034 155 A HN 0.838 nan 8.150 nan 0.000 0.491 156 A N -0.011 122.785 122.820 -0.039 0.000 2.566 156 A HA 0.449 4.769 4.320 0.000 0.000 0.245 156 A C 1.629 179.198 177.584 -0.025 0.000 1.056 156 A CA 0.969 53.000 52.037 -0.011 0.000 0.757 156 A CB -1.095 17.931 19.000 0.043 0.000 0.979 156 A HN 2.755 nan 8.150 nan 0.000 0.508 157 G N 0.841 109.618 108.800 -0.038 0.000 2.199 157 G HA2 0.139 4.099 3.960 0.000 0.000 0.254 157 G HA3 0.139 4.099 3.960 0.000 0.000 0.254 157 G C 0.555 175.422 174.900 -0.054 0.000 0.982 157 G CA 0.605 45.678 45.100 -0.044 0.000 0.632 157 G HN 2.193 nan 8.290 nan 0.000 0.529 158 A N -0.521 122.258 122.820 -0.068 0.000 2.269 158 A HA 0.854 5.174 4.320 0.000 0.000 0.319 158 A C 0.235 177.763 177.584 -0.092 0.000 1.110 158 A CA 0.631 52.626 52.037 -0.070 0.000 0.847 158 A CB 1.102 20.063 19.000 -0.066 0.000 1.161 158 A HN 0.704 nan 8.150 nan 0.000 0.497 159 T N 0.620 115.130 114.554 -0.073 0.000 2.812 159 T HA 0.606 4.956 4.350 0.000 0.000 0.282 159 T C 0.164 174.830 174.700 -0.058 0.000 0.990 159 T CA 0.044 62.099 62.100 -0.074 0.000 0.960 159 T CB 1.459 70.300 68.868 -0.046 0.000 0.948 159 T HN 1.037 nan 8.240 nan 0.000 0.438 160 G N 1.957 110.714 108.800 -0.071 0.000 2.400 160 G HA2 0.630 4.590 3.960 0.000 0.000 0.333 160 G HA3 0.630 4.590 3.960 0.000 0.000 0.333 160 G C -0.840 174.075 174.900 0.026 0.000 1.143 160 G CA -0.570 44.515 45.100 -0.025 0.000 0.914 160 G HN 0.497 nan 8.290 nan 0.000 0.480 161 E N 0.622 120.854 120.200 0.052 0.000 2.171 161 E HA 0.480 4.830 4.350 0.000 0.000 0.271 161 E C -0.913 175.747 176.600 0.100 0.000 0.916 161 E CA -0.515 55.927 56.400 0.070 0.000 0.774 161 E CB 2.386 32.116 29.700 0.050 0.000 1.128 161 E HN 0.135 nan 8.360 nan 0.000 0.403 162 L N 1.397 122.692 121.223 0.120 0.000 2.341 162 L HA 0.532 4.872 4.340 0.000 0.000 0.267 162 L C 0.032 176.966 176.870 0.106 0.000 1.009 162 L CA -0.467 54.452 54.840 0.133 0.000 0.819 162 L CB 2.120 44.291 42.059 0.186 0.000 1.323 162 L HN 0.329 nan 8.230 nan 0.000 0.425 163 T N 2.273 116.885 114.554 0.096 0.000 2.921 163 T HA 0.739 5.089 4.350 0.000 0.000 0.297 163 T C -1.086 173.657 174.700 0.073 0.000 1.013 163 T CA -0.365 61.783 62.100 0.079 0.000 0.990 163 T CB 1.637 70.572 68.868 0.111 0.000 1.023 163 T HN 0.428 nan 8.240 nan 0.000 0.447 164 M N 3.185 122.795 119.600 0.017 0.000 2.501 164 M HA 0.678 5.158 4.480 0.000 0.000 0.293 164 M C -2.377 173.870 176.300 -0.089 0.000 1.192 164 M CA -0.852 54.435 55.300 -0.022 0.000 0.886 164 M CB 1.669 34.234 32.600 -0.058 0.000 1.710 164 M HN 0.618 nan 8.290 nan 0.000 0.457 165 Y N 2.732 123.002 120.300 -0.050 0.000 2.462 165 Y HA 0.707 5.257 4.550 0.000 0.000 0.346 165 Y C -1.518 174.431 175.900 0.082 0.000 0.976 165 Y CA -0.334 57.851 58.100 0.142 0.000 1.044 165 Y CB 2.069 40.667 38.460 0.230 0.000 1.230 165 Y HN 0.623 nan 8.280 nan 0.000 0.455 166 Y N 1.172 121.769 120.300 0.495 0.000 2.477 166 Y HA 0.282 4.832 4.550 0.000 0.000 0.347 166 Y C -1.018 175.104 175.900 0.370 0.000 0.981 166 Y CA -1.554 56.732 58.100 0.309 0.000 1.033 166 Y CB 2.038 40.566 38.460 0.113 0.000 1.245 166 Y HN 0.645 nan 8.280 nan 0.000 0.455 167 W N 4.988 126.377 121.300 0.149 0.000 2.361 167 W HA 0.668 5.328 4.660 -0.000 0.000 0.314 167 W C -1.903 174.644 176.519 0.046 0.000 1.041 167 W CA -1.017 56.404 57.345 0.127 0.000 1.241 167 W CB 1.454 30.944 29.460 0.050 0.000 1.279 167 W HN 0.310 nan 8.180 nan 0.000 0.436 168 V N 9.360 128.985 119.914 -0.483 0.000 2.334 168 V HA 0.194 4.314 4.120 0.000 0.000 0.267 168 V C -1.609 173.989 176.094 -0.825 0.000 1.040 168 V CA -1.559 60.471 62.300 -0.451 0.000 0.866 168 V CB 0.963 32.653 31.823 -0.222 0.000 1.019 168 V HN 0.356 nan 8.190 nan 0.000 0.468 169 P HA 0.388 nan 4.420 nan 0.000 0.286 169 P C 0.044 177.243 177.300 -0.168 0.000 1.261 169 P CA -0.303 62.629 63.100 -0.280 0.000 0.821 169 P CB 2.499 34.359 31.700 0.267 0.000 1.013 170 L N 1.492 122.654 121.223 -0.102 0.000 2.675 170 L HA 0.321 4.661 4.340 0.000 0.000 0.178 170 L C 1.377 178.375 176.870 0.214 0.000 1.135 170 L CA 0.100 54.898 54.840 -0.071 0.000 0.855 170 L CB -0.830 41.056 42.059 -0.289 0.000 1.235 170 L HN 0.323 nan 8.230 nan 0.000 0.499 171 A N -0.891 122.026 122.820 0.162 0.000 2.445 171 A HA -0.034 4.286 4.320 0.000 0.000 0.242 171 A C 0.551 178.289 177.584 0.257 0.000 1.075 171 A CA 0.046 52.202 52.037 0.197 0.000 0.777 171 A CB -0.050 19.032 19.000 0.136 0.000 1.013 171 A HN 0.367 nan 8.150 nan 0.000 0.493 172 Y N 2.291 122.581 120.300 -0.017 0.000 2.181 172 Y HA -0.024 4.526 4.550 0.000 0.000 0.288 172 Y C 1.288 177.146 175.900 -0.071 0.000 1.146 172 Y CA 1.808 59.723 58.100 -0.308 0.000 1.164 172 Y CB 0.015 38.316 38.460 -0.264 0.000 0.982 172 Y HN 0.883 nan 8.280 nan 0.000 0.515 173 S N -2.124 113.561 115.700 -0.025 0.000 2.790 173 S HA 0.230 4.700 4.470 0.000 0.000 0.292 173 S C 0.522 175.113 174.600 -0.016 0.000 1.197 173 S CA -0.285 57.858 58.200 -0.096 0.000 0.851 173 S CB 1.283 64.414 63.200 -0.115 0.000 1.217 173 S HN 0.090 nan 8.310 nan 0.000 0.526 174 E N 0.479 120.640 120.200 -0.065 0.000 2.208 174 E HA -0.023 4.327 4.350 0.000 0.000 0.193 174 E C 1.539 178.121 176.600 -0.030 0.000 0.988 174 E CA 2.039 58.402 56.400 -0.061 0.000 0.828 174 E CB -0.225 29.411 29.700 -0.108 0.000 0.763 174 E HN 0.789 nan 8.360 nan 0.000 0.478 175 T N -3.071 111.477 114.554 -0.011 0.000 2.985 175 T HA 0.100 4.450 4.350 0.000 0.000 0.254 175 T C 0.243 174.960 174.700 0.028 0.000 1.021 175 T CA -0.156 61.946 62.100 0.002 0.000 0.957 175 T CB 0.246 69.113 68.868 -0.001 0.000 1.047 175 T HN -0.060 nan 8.240 nan 0.000 0.511 176 D N 1.189 121.628 120.400 0.064 0.000 2.453 176 D HA 0.313 4.953 4.640 0.000 0.000 0.238 176 D C 0.630 176.974 176.300 0.074 0.000 1.088 176 D CA -0.686 53.362 54.000 0.079 0.000 0.854 176 D CB 1.063 41.970 40.800 0.179 0.000 1.076 176 D HN 0.206 nan 8.370 nan 0.000 0.533 177 L N 2.494 123.733 121.223 0.028 0.000 2.627 177 L HA 0.088 4.428 4.340 0.000 0.000 0.233 177 L C 0.762 177.637 176.870 0.009 0.000 1.144 177 L CA 0.156 55.015 54.840 0.031 0.000 0.892 177 L CB -0.324 41.748 42.059 0.022 0.000 1.039 177 L HN 0.261 nan 8.230 nan 0.000 0.442 178 T N 0.869 115.392 114.554 -0.052 0.000 2.871 178 T HA 0.226 4.576 4.350 0.000 0.000 0.296 178 T C 1.258 175.951 174.700 -0.013 0.000 0.998 178 T CA 1.056 63.054 62.100 -0.170 0.000 1.162 178 T CB 0.838 69.392 68.868 -0.523 0.000 0.947 178 T HN 0.630 nan 8.240 nan 0.000 0.536 179 G N 2.041 110.863 108.800 0.036 0.000 2.213 179 G HA2 -0.090 3.870 3.960 0.000 0.000 0.236 179 G HA3 -0.090 3.870 3.960 0.000 0.000 0.236 179 G C 0.362 175.375 174.900 0.187 0.000 0.991 179 G CA -0.036 45.186 45.100 0.203 0.000 0.629 179 G HN 1.159 nan 8.290 nan 0.000 0.517 180 A N -0.464 122.421 122.820 0.108 0.000 2.386 180 A HA 0.651 4.971 4.320 0.000 0.000 0.246 180 A C 0.404 178.029 177.584 0.068 0.000 1.089 180 A CA 0.754 52.829 52.037 0.064 0.000 0.790 180 A CB 0.874 19.904 19.000 0.050 0.000 1.042 180 A HN 1.197 nan 8.150 nan 0.000 0.497 181 V N 1.821 121.751 119.914 0.027 0.000 2.448 181 V HA 0.310 4.430 4.120 0.000 0.000 0.295 181 V C -0.499 175.620 176.094 0.041 0.000 1.025 181 V CA -0.523 61.809 62.300 0.052 0.000 0.859 181 V CB 1.371 33.220 31.823 0.043 0.000 0.988 181 V HN 0.777 nan 8.190 nan 0.000 0.431 182 L N 5.183 126.431 121.223 0.042 0.000 2.278 182 L HA 0.665 5.005 4.340 0.000 0.000 0.287 182 L C 0.704 177.578 176.870 0.007 0.000 1.072 182 L CA 0.663 55.511 54.840 0.013 0.000 0.819 182 L CB 0.982 43.038 42.059 -0.004 0.000 1.176 182 L HN 0.753 nan 8.230 nan 0.000 0.435 183 A N 3.754 126.569 122.820 -0.009 0.000 2.624 183 A HA 0.167 4.487 4.320 0.000 0.000 0.287 183 A C 1.301 178.858 177.584 -0.045 0.000 1.087 183 A CA -0.057 51.972 52.037 -0.013 0.000 0.964 183 A CB -0.583 18.422 19.000 0.009 0.000 1.231 183 A HN 0.852 nan 8.150 nan 0.000 0.551 184 N N -0.009 118.651 118.700 -0.067 0.000 2.459 184 N HA -0.078 4.662 4.740 0.000 0.000 0.181 184 N C 1.214 176.673 175.510 -0.085 0.000 1.046 184 N CA 1.627 54.628 53.050 -0.081 0.000 0.904 184 N CB 0.248 38.669 38.487 -0.111 0.000 0.964 184 N HN 0.356 nan 8.380 nan 0.000 0.444 185 V N -2.323 117.540 119.914 -0.084 0.000 3.054 185 V HA 0.254 4.374 4.120 0.000 0.000 0.227 185 V C -1.162 174.908 176.094 -0.039 0.000 1.252 185 V CA -0.125 62.134 62.300 -0.069 0.000 1.279 185 V CB -1.360 30.407 31.823 -0.092 0.000 1.118 185 V HN -0.117 nan 8.190 nan 0.000 0.504 186 P HA -0.348 nan 4.420 nan 0.000 0.237 186 P C 1.058 178.350 177.300 -0.013 0.000 1.132 186 P CA 3.186 66.278 63.100 -0.014 0.000 0.939 186 P CB -0.135 31.564 31.700 -0.002 0.000 0.749 187 Q N -3.947 115.843 119.800 -0.016 0.000 2.540 187 Q HA -0.274 4.066 4.340 0.000 0.000 0.186 187 Q C 0.810 176.801 176.000 -0.016 0.000 2.876 187 Q CA 1.921 57.715 55.803 -0.015 0.000 0.213 187 Q CB -2.707 26.023 28.738 -0.014 0.000 0.199 187 Q HN 0.446 nan 8.270 nan 0.000 0.403 188 S N 2.719 118.410 115.700 -0.016 0.000 2.558 188 S HA 0.147 4.617 4.470 0.000 0.000 0.291 188 S C 0.375 174.960 174.600 -0.025 0.000 1.306 188 S CA 0.562 58.749 58.200 -0.022 0.000 1.056 188 S CB 0.460 63.648 63.200 -0.020 0.000 0.836 188 S HN 0.290 nan 8.310 nan 0.000 0.504 189 K N 3.697 124.075 120.400 -0.038 0.000 2.202 189 K HA 0.286 4.606 4.320 0.000 0.000 0.264 189 K C -0.163 176.401 176.600 -0.060 0.000 1.010 189 K CA -0.567 55.695 56.287 -0.042 0.000 0.940 189 K CB 0.485 32.955 32.500 -0.050 0.000 0.983 189 K HN 0.649 nan 8.250 nan 0.000 0.475 190 Q N 1.170 120.940 119.800 -0.050 0.000 2.221 190 Q HA 0.334 4.674 4.340 0.000 0.000 0.242 190 Q C -0.781 175.128 176.000 -0.151 0.000 0.940 190 Q CA -0.731 55.009 55.803 -0.104 0.000 0.896 190 Q CB 1.552 30.306 28.738 0.026 0.000 1.226 190 Q HN 0.465 nan 8.270 nan 0.000 0.463 191 R N 1.188 121.531 120.500 -0.262 0.000 2.502 191 R HA 0.393 4.733 4.340 0.000 0.000 0.300 191 R C -1.627 174.545 176.300 -0.214 0.000 0.984 191 R CA -0.752 55.234 56.100 -0.190 0.000 0.882 191 R CB 1.220 31.429 30.300 -0.152 0.000 1.180 191 R HN 0.340 nan 8.270 nan 0.000 0.444 192 L N 3.670 124.779 121.223 -0.189 0.000 2.301 192 L HA 0.394 4.734 4.340 0.000 0.000 0.278 192 L C -0.885 175.880 176.870 -0.176 0.000 1.022 192 L CA -0.249 54.466 54.840 -0.208 0.000 0.854 192 L CB 0.842 42.631 42.059 -0.450 0.000 1.226 192 L HN 0.400 nan 8.230 nan 0.000 0.429 193 K N 6.177 126.501 120.400 -0.126 0.000 2.201 193 K HA 0.601 4.921 4.320 0.000 0.000 0.278 193 K C -1.234 175.237 176.600 -0.214 0.000 1.027 193 K CA -0.419 55.792 56.287 -0.127 0.000 0.909 193 K CB 1.358 33.827 32.500 -0.053 0.000 1.062 193 K HN 0.545 nan 8.250 nan 0.000 0.465 194 L N 2.458 123.528 121.223 -0.255 0.000 2.381 194 L HA 0.360 4.700 4.340 0.000 0.000 0.274 194 L C -0.436 176.187 176.870 -0.412 0.000 0.988 194 L CA -0.625 53.945 54.840 -0.451 0.000 0.824 194 L CB 1.954 43.608 42.059 -0.674 0.000 1.263 194 L HN 0.646 nan 8.230 nan 0.000 0.410 195 E N 3.180 123.118 120.200 -0.436 0.000 2.129 195 E HA 0.450 4.800 4.350 0.000 0.000 0.268 195 E C -1.304 175.107 176.600 -0.316 0.000 0.900 195 E CA -0.606 55.642 56.400 -0.253 0.000 0.755 195 E CB 1.037 30.647 29.700 -0.150 0.000 1.117 195 E HN 0.301 nan 8.360 nan 0.000 0.410 196 F N 1.887 121.847 119.950 0.017 0.000 2.370 196 F HA 0.463 4.990 4.527 0.000 0.000 0.319 196 F C 1.075 176.902 175.800 0.046 0.000 1.129 196 F CA -0.557 57.480 58.000 0.061 0.000 1.109 196 F CB 0.838 39.968 39.000 0.216 0.000 1.262 196 F HN 0.506 nan 8.300 nan 0.000 0.534 197 A N 1.646 124.615 122.820 0.249 0.000 2.448 197 A HA 0.392 4.712 4.320 0.000 0.000 0.239 197 A C -0.263 177.383 177.584 0.103 0.000 1.080 197 A CA -0.165 51.976 52.037 0.174 0.000 0.779 197 A CB -0.196 18.958 19.000 0.257 0.000 1.026 197 A HN 0.892 nan 8.150 nan 0.000 0.499 198 N N -0.711 118.104 118.700 0.191 0.000 3.102 198 N HA 0.258 4.998 4.740 0.000 0.000 0.299 198 N C -0.124 175.627 175.510 0.402 0.000 1.482 198 N CA -0.825 52.365 53.050 0.233 0.000 0.785 198 N CB 0.362 38.957 38.487 0.181 0.000 1.680 198 N HN 0.297 nan 8.380 nan 0.000 0.594 199 N N -0.600 118.359 118.700 0.431 0.000 2.573 199 N HA -0.029 4.711 4.740 0.000 0.000 0.187 199 N C -0.040 175.673 175.510 0.338 0.000 1.107 199 N CA 0.648 53.990 53.050 0.486 0.000 0.918 199 N CB -0.540 38.198 38.487 0.417 0.000 0.966 199 N HN 0.579 nan 8.380 nan 0.000 0.448 200 N N -1.073 117.759 118.700 0.220 0.000 2.388 200 N HA -0.024 4.716 4.740 0.000 0.000 0.176 200 N C 1.507 177.083 175.510 0.110 0.000 1.062 200 N CA 0.803 53.949 53.050 0.160 0.000 0.895 200 N CB 0.390 38.953 38.487 0.127 0.000 1.018 200 N HN 0.238 nan 8.380 nan 0.000 0.456 201 T N -2.830 111.773 114.554 0.081 0.000 3.000 201 T HA 0.312 4.662 4.350 0.000 0.000 0.248 201 T C 1.852 176.517 174.700 -0.058 0.000 1.034 201 T CA 0.167 62.293 62.100 0.042 0.000 1.060 201 T CB 0.089 69.002 68.868 0.075 0.000 0.983 201 T HN 0.042 nan 8.240 nan 0.000 0.482 202 A N 0.812 123.487 122.820 -0.243 0.000 2.066 202 A HA 0.408 4.728 4.320 0.000 0.000 0.218 202 A C 0.141 177.241 177.584 -0.806 0.000 1.157 202 A CA 0.251 51.917 52.037 -0.618 0.000 0.670 202 A CB -0.574 17.825 19.000 -1.001 0.000 0.804 202 A HN 0.543 nan 8.150 nan 0.000 0.453 203 F N -0.814 119.194 119.950 0.096 0.000 2.477 203 F HA 0.672 5.199 4.527 0.000 0.000 0.335 203 F C 0.219 176.053 175.800 0.056 0.000 1.130 203 F CA -1.423 56.617 58.000 0.067 0.000 0.948 203 F CB 1.433 40.451 39.000 0.030 0.000 1.154 203 F HN 0.067 nan 8.300 nan 0.000 0.439 204 A N 2.000 124.934 122.820 0.189 0.000 2.304 204 A HA 0.878 5.198 4.320 0.000 0.000 0.323 204 A C -0.197 177.445 177.584 0.097 0.000 1.195 204 A CA -0.586 51.517 52.037 0.111 0.000 0.826 204 A CB 0.674 19.708 19.000 0.056 0.000 1.184 204 A HN 0.967 nan 8.150 nan 0.000 0.496 205 A N 1.671 124.535 122.820 0.075 0.000 2.332 205 A HA 0.535 4.855 4.320 0.000 0.000 0.258 205 A C 0.394 177.997 177.584 0.031 0.000 1.087 205 A CA -0.319 51.747 52.037 0.048 0.000 0.802 205 A CB 0.012 19.038 19.000 0.043 0.000 1.042 205 A HN 1.217 nan 8.150 nan 0.000 0.489 206 V N 1.371 121.293 119.914 0.014 0.000 2.617 206 V HA 0.355 4.475 4.120 0.000 0.000 0.304 206 V C 1.690 177.790 176.094 0.010 0.000 1.040 206 V CA 1.886 64.191 62.300 0.008 0.000 1.149 206 V CB -0.044 31.777 31.823 -0.003 0.000 0.914 206 V HN 1.966 nan 8.190 nan 0.000 0.487 207 G N 3.211 112.016 108.800 0.008 0.000 2.241 207 G HA2 -0.128 3.832 3.960 0.000 0.000 0.244 207 G HA3 -0.128 3.832 3.960 0.000 0.000 0.244 207 G C 0.414 175.319 174.900 0.009 0.000 0.998 207 G CA 0.263 45.366 45.100 0.005 0.000 0.621 207 G HN 1.512 nan 8.290 nan 0.000 0.519 208 A N -0.128 122.703 122.820 0.018 0.000 2.271 208 A HA 0.656 4.976 4.320 0.000 0.000 0.288 208 A C 0.501 178.102 177.584 0.028 0.000 1.094 208 A CA 0.109 52.160 52.037 0.025 0.000 0.828 208 A CB 0.385 19.407 19.000 0.036 0.000 1.091 208 A HN 0.517 nan 8.150 nan 0.000 0.493 209 N N 1.106 119.826 118.700 0.035 0.000 2.452 209 N HA 0.136 4.876 4.740 0.000 0.000 0.266 209 N C -1.754 173.780 175.510 0.040 0.000 1.175 209 N CA -1.306 51.780 53.050 0.059 0.000 0.945 209 N CB 1.013 39.537 38.487 0.062 0.000 1.063 209 N HN 0.350 nan 8.380 nan 0.000 0.472 210 P HA -0.008 nan 4.420 nan 0.000 0.255 210 P C 1.521 178.657 177.300 -0.274 0.000 1.248 210 P CA -0.124 62.913 63.100 -0.106 0.000 0.807 210 P CB 0.476 32.094 31.700 -0.137 0.000 1.150 211 L N 1.569 122.648 121.223 -0.241 0.000 2.010 211 L HA -0.189 4.151 4.340 0.000 0.000 0.219 211 L C 1.747 178.417 176.870 -0.334 0.000 1.077 211 L CA 2.207 56.776 54.840 -0.451 0.000 0.773 211 L CB -0.905 41.124 42.059 -0.050 0.000 0.892 211 L HN -0.118 nan 8.230 nan 0.000 0.436 212 E N -0.012 120.152 120.200 -0.060 0.000 2.474 212 E HA 0.287 4.637 4.350 0.000 0.000 0.195 212 E C 0.683 177.307 176.600 0.040 0.000 1.039 212 E CA 0.575 57.024 56.400 0.081 0.000 0.881 212 E CB -0.073 29.711 29.700 0.140 0.000 0.970 212 E HN 0.576 nan 8.360 nan 0.000 0.486 213 A N 0.735 123.528 122.820 -0.045 0.000 2.271 213 A HA 0.510 4.830 4.320 0.000 0.000 0.288 213 A C 1.099 178.641 177.584 -0.069 0.000 1.094 213 A CA -0.444 51.562 52.037 -0.053 0.000 0.828 213 A CB 0.531 19.506 19.000 -0.042 0.000 1.091 213 A HN 0.049 nan 8.150 nan 0.000 0.493 214 I N -1.585 118.936 120.570 -0.082 0.000 3.039 214 I HA 0.125 4.295 4.170 0.000 0.000 0.270 214 I C -0.377 175.555 176.117 -0.308 0.000 1.150 214 I CA 0.638 61.857 61.300 -0.135 0.000 1.448 214 I CB 0.004 37.986 38.000 -0.031 0.000 1.197 214 I HN 0.581 nan 8.210 nan 0.000 0.450 215 Y N 0.338 120.666 120.300 0.047 0.000 2.499 215 Y HA 0.571 5.121 4.550 0.000 0.000 0.347 215 Y C -0.252 175.706 175.900 0.096 0.000 0.987 215 Y CA -0.770 57.390 58.100 0.099 0.000 1.044 215 Y CB 1.736 40.305 38.460 0.182 0.000 1.245 215 Y HN -0.069 nan 8.280 nan 0.000 0.461 216 Q N 1.263 121.188 119.800 0.208 0.000 2.359 216 Q HA 0.765 5.105 4.340 0.000 0.000 0.274 216 Q C -0.979 175.078 176.000 0.094 0.000 1.074 216 Q CA -0.627 55.249 55.803 0.121 0.000 0.810 216 Q CB 2.657 31.422 28.738 0.045 0.000 1.342 216 Q HN 0.972 nan 8.270 nan 0.000 0.427 217 G N 0.377 109.209 108.800 0.052 0.000 2.337 217 G HA2 0.358 4.318 3.960 0.000 0.000 0.298 217 G HA3 0.358 4.318 3.960 0.000 0.000 0.298 217 G C -0.265 174.607 174.900 -0.047 0.000 1.335 217 G CA -0.132 44.970 45.100 0.003 0.000 0.875 217 G HN 0.722 nan 8.290 nan 0.000 0.579 218 A N -0.867 121.896 122.820 -0.095 0.000 2.070 218 A HA 0.320 4.640 4.320 0.000 0.000 0.220 218 A C 2.237 179.623 177.584 -0.330 0.000 1.159 218 A CA 2.717 54.657 52.037 -0.162 0.000 0.656 218 A CB -0.435 18.469 19.000 -0.160 0.000 0.800 218 A HN 1.995 nan 8.150 nan 0.000 0.453 219 G N -1.731 106.858 108.800 -0.352 0.000 3.189 219 G HA2 0.343 4.303 3.960 0.000 0.000 0.225 219 G HA3 0.343 4.303 3.960 0.000 0.000 0.225 219 G C 1.287 176.085 174.900 -0.169 0.000 1.159 219 G CA 0.852 45.673 45.100 -0.464 0.000 0.763 219 G HN 0.607 nan 8.290 nan 0.000 0.549 220 A N 1.464 124.226 122.820 -0.097 0.000 1.917 220 A HA 0.103 4.423 4.320 0.000 0.000 0.219 220 A C 2.761 180.331 177.584 -0.022 0.000 1.182 220 A CA 2.246 54.267 52.037 -0.027 0.000 0.633 220 A CB -0.715 18.336 19.000 0.084 0.000 0.819 220 A HN 0.797 nan 8.150 nan 0.000 0.448 221 A N -0.691 122.145 122.820 0.025 0.000 2.024 221 A HA -0.164 4.156 4.320 0.000 0.000 0.220 221 A C 1.356 178.948 177.584 0.012 0.000 1.164 221 A CA 1.775 53.841 52.037 0.048 0.000 0.643 221 A CB -0.339 18.703 19.000 0.069 0.000 0.806 221 A HN 0.481 nan 8.150 nan 0.000 0.451 222 D N -1.195 119.204 120.400 -0.002 0.000 2.388 222 D HA 0.196 4.836 4.640 0.000 0.000 0.221 222 D C -0.353 175.831 176.300 -0.193 0.000 1.133 222 D CA -0.036 53.935 54.000 -0.049 0.000 0.831 222 D CB -0.091 40.721 40.800 0.020 0.000 0.962 222 D HN 0.290 nan 8.370 nan 0.000 0.502 223 C N 1.546 120.607 119.300 -0.400 0.000 2.398 223 C HA 0.568 5.028 4.460 0.000 0.000 0.364 223 C C 0.532 175.015 174.990 -0.845 0.000 1.219 223 C CA -0.503 58.029 59.018 -0.811 0.000 2.312 223 C CB 0.832 27.685 27.740 -1.478 0.000 2.428 223 C HN 0.400 nan 8.230 nan 0.000 0.564 224 E N 0.612 120.408 120.200 -0.673 0.000 2.401 224 E HA 0.455 4.805 4.350 0.000 0.000 0.280 224 E C -1.765 174.801 176.600 -0.057 0.000 1.039 224 E CA -0.690 55.600 56.400 -0.183 0.000 0.814 224 E CB 0.588 30.271 29.700 -0.027 0.000 1.275 224 E HN 0.356 nan 8.360 nan 0.000 0.448 225 F N 1.528 121.605 119.950 0.211 0.000 2.427 225 F HA 0.164 4.691 4.527 0.000 0.000 0.352 225 F C 1.777 177.601 175.800 0.039 0.000 1.100 225 F CA 0.012 58.098 58.000 0.144 0.000 1.191 225 F CB 1.441 40.513 39.000 0.121 0.000 1.128 225 F HN 0.771 nan 8.300 nan 0.000 0.533 226 E N 1.569 121.881 120.200 0.187 0.000 2.076 226 E HA -0.059 4.291 4.350 0.000 0.000 0.190 226 E C -0.384 176.252 176.600 0.060 0.000 0.979 226 E CA 1.036 57.487 56.400 0.084 0.000 0.807 226 E CB 0.400 30.123 29.700 0.039 0.000 0.761 226 E HN 0.752 nan 8.360 nan 0.000 0.454 227 E N -0.944 119.291 120.200 0.058 0.000 2.398 227 E HA 0.390 4.740 4.350 0.000 0.000 0.280 227 E C -1.329 175.130 176.600 -0.237 0.000 1.122 227 E CA -0.581 55.742 56.400 -0.127 0.000 0.873 227 E CB 0.363 29.981 29.700 -0.135 0.000 1.294 227 E HN 0.081 nan 8.360 nan 0.000 0.435 228 I N 0.558 120.748 120.570 -0.633 0.000 2.686 228 I HA 0.680 4.850 4.170 0.000 0.000 0.295 228 I C -0.918 174.763 176.117 -0.727 0.000 1.114 228 I CA -0.879 59.987 61.300 -0.722 0.000 1.038 228 I CB 2.392 39.705 38.000 -1.146 0.000 1.238 228 I HN 0.544 nan 8.210 nan 0.000 0.420 229 S N 3.619 119.092 115.700 -0.378 0.000 2.548 229 S HA 0.741 5.211 4.470 0.000 0.000 0.286 229 S C -1.508 173.026 174.600 -0.111 0.000 1.098 229 S CA -0.623 57.417 58.200 -0.268 0.000 0.930 229 S CB 2.012 65.099 63.200 -0.188 0.000 1.070 229 S HN 0.531 nan 8.310 nan 0.000 0.480 230 Y N -1.258 118.956 120.300 -0.143 0.000 2.562 230 Y HA 0.858 5.408 4.550 0.000 0.000 0.345 230 Y C -0.943 174.931 175.900 -0.043 0.000 1.045 230 Y CA -0.862 57.213 58.100 -0.041 0.000 1.028 230 Y CB 1.151 39.653 38.460 0.069 0.000 1.297 230 Y HN 0.434 nan 8.280 nan 0.000 0.463 231 T N 2.902 117.576 114.554 0.199 0.000 2.928 231 T HA 0.531 4.881 4.350 0.000 0.000 0.296 231 T C -1.455 173.334 174.700 0.149 0.000 1.000 231 T CA -0.653 61.476 62.100 0.048 0.000 0.989 231 T CB 1.507 70.343 68.868 -0.054 0.000 1.005 231 T HN 0.625 nan 8.240 nan 0.000 0.442 232 V N 4.113 124.091 119.914 0.106 0.000 2.398 232 V HA 0.479 4.599 4.120 0.000 0.000 0.286 232 V C -1.128 175.005 176.094 0.064 0.000 1.026 232 V CA -0.761 61.640 62.300 0.169 0.000 0.868 232 V CB 0.836 32.759 31.823 0.166 0.000 0.982 232 V HN 0.806 nan 8.190 nan 0.000 0.443 233 Y N 3.018 123.502 120.300 0.308 0.000 2.352 233 Y HA 0.497 5.047 4.550 0.000 0.000 0.339 233 Y C 0.311 176.408 175.900 0.328 0.000 0.992 233 Y CA -0.324 57.953 58.100 0.295 0.000 1.100 233 Y CB 1.685 40.317 38.460 0.286 0.000 1.192 233 Y HN 0.574 nan 8.280 nan 0.000 0.458 234 Q N 2.134 122.198 119.800 0.440 0.000 2.271 234 Q HA 0.457 4.797 4.340 0.000 0.000 0.258 234 Q C -0.886 175.280 176.000 0.276 0.000 0.936 234 Q CA -0.578 55.395 55.803 0.284 0.000 0.909 234 Q CB 1.316 30.246 28.738 0.321 0.000 1.253 234 Q HN 0.655 nan 8.270 nan 0.000 0.440 235 S N 4.284 120.052 115.700 0.114 0.000 2.433 235 S HA 0.626 5.096 4.470 0.000 0.000 0.310 235 S C -1.387 173.302 174.600 0.148 0.000 1.097 235 S CA -0.380 57.916 58.200 0.161 0.000 1.103 235 S CB 0.251 63.648 63.200 0.328 0.000 0.992 235 S HN 0.565 nan 8.310 nan 0.000 0.469 236 Y N 2.115 122.424 120.300 0.016 0.000 2.689 236 Y HA 0.721 5.271 4.550 0.000 0.000 0.333 236 Y C -1.859 174.058 175.900 0.028 0.000 1.190 236 Y CA -1.578 56.522 58.100 0.001 0.000 1.063 236 Y CB 0.817 39.275 38.460 -0.003 0.000 1.294 236 Y HN 0.425 nan 8.280 nan 0.000 0.466 237 L N 2.429 123.759 121.223 0.177 0.000 2.313 237 L HA 0.482 4.822 4.340 0.000 0.000 0.283 237 L C -0.852 176.161 176.870 0.238 0.000 1.013 237 L CA -0.567 54.332 54.840 0.097 0.000 0.816 237 L CB 1.449 43.555 42.059 0.079 0.000 1.236 237 L HN 0.686 nan 8.230 nan 0.000 0.419 238 D N 1.915 122.432 120.400 0.195 0.000 2.449 238 D HA 0.238 4.878 4.640 0.000 0.000 0.250 238 D C -0.365 176.054 176.300 0.198 0.000 1.050 238 D CA 0.002 54.158 54.000 0.260 0.000 1.024 238 D CB 1.397 42.371 40.800 0.289 0.000 1.218 238 D HN 0.369 nan 8.370 nan 0.000 0.566 239 Q N 0.213 120.126 119.800 0.188 0.000 2.460 239 Q HA -0.175 4.165 4.340 0.000 0.000 0.311 239 Q C -0.457 175.633 176.000 0.150 0.000 1.396 239 Q CA 0.371 56.264 55.803 0.150 0.000 0.838 239 Q CB -1.874 26.937 28.738 0.122 0.000 1.140 239 Q HN 0.469 nan 8.270 nan 0.000 0.415 240 L N 2.041 123.393 121.223 0.216 0.000 2.490 240 L HA 0.130 4.470 4.340 0.000 0.000 0.274 240 L C -1.053 175.881 176.870 0.107 0.000 1.201 240 L CA -1.164 53.814 54.840 0.231 0.000 0.869 240 L CB -0.207 42.100 42.059 0.414 0.000 1.123 240 L HN 0.018 nan 8.230 nan 0.000 0.484 241 P HA 0.117 nan 4.420 nan 0.000 0.271 241 P C -0.848 176.371 177.300 -0.136 0.000 1.216 241 P CA -0.152 62.931 63.100 -0.029 0.000 0.771 241 P CB 1.293 32.998 31.700 0.009 0.000 0.864 242 V N 2.659 122.444 119.914 -0.216 0.000 2.628 242 V HA 0.737 4.857 4.120 0.000 0.000 0.306 242 V C 0.909 176.922 176.094 -0.135 0.000 1.045 242 V CA -0.147 61.978 62.300 -0.292 0.000 0.905 242 V CB 1.641 33.216 31.823 -0.413 0.000 0.997 242 V HN 0.893 nan 8.190 nan 0.000 0.436 243 G N 1.602 110.347 108.800 -0.092 0.000 3.257 243 G HA2 0.558 4.518 3.960 0.000 0.000 0.205 243 G HA3 0.558 4.518 3.960 0.000 0.000 0.205 243 G C 0.567 175.447 174.900 -0.033 0.000 1.234 243 G CA 0.580 45.653 45.100 -0.046 0.000 0.918 243 G HN 0.731 nan 8.290 nan 0.000 0.602 244 Q N -1.433 118.358 119.800 -0.015 0.000 1.942 244 Q HA -0.126 4.214 4.340 0.000 0.000 0.203 244 Q C 2.526 178.527 176.000 0.002 0.000 0.987 244 Q CA 2.711 58.510 55.803 -0.007 0.000 0.844 244 Q CB -1.963 26.774 28.738 -0.002 0.000 0.911 244 Q HN 1.293 nan 8.270 nan 0.000 0.423 245 N N -0.025 118.682 118.700 0.012 0.000 2.573 245 N HA 0.387 5.127 4.740 0.000 0.000 0.187 245 N C 1.401 176.935 175.510 0.041 0.000 1.107 245 N CA 1.570 54.635 53.050 0.025 0.000 0.918 245 N CB -0.176 38.328 38.487 0.028 0.000 0.966 245 N HN 1.558 nan 8.380 nan 0.000 0.448 246 G N -1.684 107.133 108.800 0.029 0.000 2.295 246 G HA2 0.030 3.990 3.960 0.000 0.000 0.195 246 G HA3 0.030 3.990 3.960 0.000 0.000 0.195 246 G C -1.051 173.871 174.900 0.036 0.000 1.269 246 G CA -0.372 44.758 45.100 0.049 0.000 1.170 246 G HN 0.419 nan 8.290 nan 0.000 0.511 247 Y N 0.903 121.213 120.300 0.017 0.000 2.717 247 Y HA 0.392 4.942 4.550 0.000 0.000 0.330 247 Y C 1.505 177.415 175.900 0.017 0.000 1.217 247 Y CA 0.530 58.642 58.100 0.020 0.000 1.506 247 Y CB 0.337 38.811 38.460 0.023 0.000 1.268 247 Y HN 0.369 nan 8.280 nan 0.000 0.561 248 I N 6.181 126.827 120.570 0.126 0.000 2.322 248 I HA 0.181 4.351 4.170 0.000 0.000 0.292 248 I C -0.586 175.592 176.117 0.101 0.000 1.060 248 I CA 0.152 61.501 61.300 0.082 0.000 1.309 248 I CB -0.040 37.984 38.000 0.040 0.000 1.415 248 I HN 0.352 nan 8.210 nan 0.000 0.492 249 L N 8.560 129.832 121.223 0.082 0.000 2.401 249 L HA 0.511 4.851 4.340 0.000 0.000 0.266 249 L C -2.455 174.437 176.870 0.036 0.000 0.991 249 L CA -1.873 53.007 54.840 0.066 0.000 0.818 249 L CB 2.556 44.656 42.059 0.069 0.000 1.321 249 L HN 0.345 nan 8.230 nan 0.000 0.413 250 P HA 0.174 nan 4.420 nan 0.000 0.273 250 P C 0.645 177.945 177.300 -0.001 0.000 1.428 250 P CA -0.248 62.855 63.100 0.005 0.000 0.995 250 P CB 0.665 32.363 31.700 -0.003 0.000 1.286 251 L N 2.718 123.942 121.223 0.000 0.000 2.131 251 L HA -0.160 4.180 4.340 0.000 0.000 0.210 251 L C 2.379 179.239 176.870 -0.016 0.000 1.092 251 L CA 1.316 56.156 54.840 -0.002 0.000 0.759 251 L CB -0.554 41.507 42.059 0.002 0.000 0.903 251 L HN 0.278 nan 8.230 nan 0.000 0.435 252 I N -0.391 120.160 120.570 -0.033 0.000 2.233 252 I HA -0.235 3.935 4.170 0.000 0.000 0.243 252 I C 2.118 178.188 176.117 -0.078 0.000 1.093 252 I CA 1.038 62.304 61.300 -0.057 0.000 1.380 252 I CB -0.425 37.531 38.000 -0.073 0.000 1.067 252 I HN 0.206 nan 8.210 nan 0.000 0.413 253 D N 1.321 121.676 120.400 -0.075 0.000 2.106 253 D HA -0.172 4.468 4.640 0.000 0.000 0.191 253 D C 2.198 178.475 176.300 -0.039 0.000 0.997 253 D CA 1.456 55.407 54.000 -0.082 0.000 0.834 253 D CB -0.398 40.372 40.800 -0.050 0.000 0.956 253 D HN 0.276 nan 8.370 nan 0.000 0.448 254 L N 0.056 121.274 121.223 -0.008 0.000 2.465 254 L HA -0.003 4.337 4.340 0.000 0.000 0.224 254 L C 1.508 178.396 176.870 0.029 0.000 1.145 254 L CA 0.548 55.402 54.840 0.023 0.000 0.834 254 L CB 0.023 42.097 42.059 0.026 0.000 0.944 254 L HN -0.119 nan 8.230 nan 0.000 0.451 255 S N -1.636 114.065 115.700 0.001 0.000 2.554 255 S HA 0.121 4.591 4.470 0.000 0.000 0.226 255 S C 0.557 175.148 174.600 -0.015 0.000 0.980 255 S CA -0.149 58.053 58.200 0.003 0.000 0.939 255 S CB 0.413 63.611 63.200 -0.004 0.000 0.832 255 S HN 0.229 nan 8.310 nan 0.000 0.486 256 T N 2.493 117.027 114.554 -0.033 0.000 2.855 256 T HA 0.575 4.925 4.350 0.000 0.000 0.281 256 T C -0.466 174.226 174.700 -0.014 0.000 1.007 256 T CA -0.444 61.619 62.100 -0.062 0.000 1.009 256 T CB 1.291 70.051 68.868 -0.180 0.000 0.983 256 T HN 0.091 nan 8.240 nan 0.000 0.455 257 L N 2.963 124.178 121.223 -0.015 0.000 2.295 257 L HA 0.499 4.839 4.340 0.000 0.000 0.285 257 L C -1.002 175.954 176.870 0.143 0.000 1.035 257 L CA -1.120 53.693 54.840 -0.044 0.000 0.806 257 L CB 0.848 42.761 42.059 -0.243 0.000 1.214 257 L HN 0.626 nan 8.230 nan 0.000 0.426 258 Y N 4.041 124.395 120.300 0.090 0.000 2.388 258 Y HA 0.489 5.039 4.550 0.000 0.000 0.328 258 Y C -0.930 174.926 175.900 -0.074 0.000 0.963 258 Y CA -1.127 57.075 58.100 0.171 0.000 1.240 258 Y CB 0.650 39.346 38.460 0.392 0.000 1.118 258 Y HN 0.530 nan 8.280 nan 0.000 0.484 259 N N 5.027 123.278 118.700 -0.747 0.000 2.265 259 N HA 0.539 5.279 4.740 0.000 0.000 0.300 259 N C -1.898 173.096 175.510 -0.860 0.000 1.148 259 N CA -0.634 51.919 53.050 -0.828 0.000 0.772 259 N CB 2.281 40.269 38.487 -0.831 0.000 1.434 259 N HN 0.477 nan 8.380 nan 0.000 0.481 260 L N 0.769 121.698 121.223 -0.490 0.000 2.346 260 L HA 0.507 4.847 4.340 0.000 0.000 0.276 260 L C 0.118 176.984 176.870 -0.005 0.000 1.006 260 L CA -0.186 54.542 54.840 -0.187 0.000 0.817 260 L CB 1.289 43.218 42.059 -0.216 0.000 1.272 260 L HN 0.452 nan 8.230 nan 0.000 0.421 261 E N 1.748 122.083 120.200 0.225 0.000 2.390 261 E HA 0.444 4.794 4.350 0.000 0.000 0.277 261 E C -1.415 175.284 176.600 0.165 0.000 0.939 261 E CA -0.891 55.640 56.400 0.219 0.000 0.769 261 E CB 2.785 32.697 29.700 0.352 0.000 1.251 261 E HN 0.642 nan 8.360 nan 0.000 0.450 262 N N 0.309 119.040 118.700 0.052 0.000 2.381 262 N HA 0.573 5.313 4.740 0.000 0.000 0.294 262 N C -1.142 174.400 175.510 0.054 0.000 1.216 262 N CA -0.620 52.389 53.050 -0.070 0.000 0.803 262 N CB 2.175 40.522 38.487 -0.233 0.000 1.372 262 N HN 0.355 nan 8.380 nan 0.000 0.500 263 S N -1.497 114.234 115.700 0.051 0.000 2.643 263 S HA 0.829 5.299 4.470 0.000 0.000 0.270 263 S C -2.034 172.624 174.600 0.098 0.000 1.166 263 S CA -0.530 57.731 58.200 0.101 0.000 0.815 263 S CB 0.913 64.214 63.200 0.169 0.000 1.139 263 S HN 1.077 nan 8.310 nan 0.000 0.472 264 A N 1.835 124.721 122.820 0.109 0.000 2.414 264 A HA 0.847 5.167 4.320 0.000 0.000 0.306 264 A C -1.459 176.204 177.584 0.132 0.000 1.054 264 A CA -0.580 51.533 52.037 0.127 0.000 0.724 264 A CB 1.694 20.770 19.000 0.125 0.000 1.267 264 A HN 0.651 nan 8.150 nan 0.000 0.418 265 Q N 0.079 119.981 119.800 0.171 0.000 2.359 265 Q HA 0.721 5.061 4.340 0.000 0.000 0.274 265 Q C -0.704 175.454 176.000 0.263 0.000 1.074 265 Q CA -0.602 55.348 55.803 0.245 0.000 0.810 265 Q CB 2.530 31.464 28.738 0.326 0.000 1.342 265 Q HN 1.102 nan 8.270 nan 0.000 0.427 266 A N -0.427 122.554 122.820 0.268 0.000 2.486 266 A HA 0.915 5.235 4.320 0.000 0.000 0.289 266 A C 0.223 177.916 177.584 0.182 0.000 1.176 266 A CA -0.138 51.957 52.037 0.097 0.000 0.757 266 A CB 1.597 20.629 19.000 0.054 0.000 1.337 266 A HN 1.020 nan 8.150 nan 0.000 0.423 267 G N -0.979 107.816 108.800 -0.008 0.000 2.155 267 G HA2 0.016 3.976 3.960 0.000 0.000 0.135 267 G HA3 0.016 3.976 3.960 0.000 0.000 0.135 267 G C -0.416 174.477 174.900 -0.012 0.000 1.023 267 G CA -0.068 45.091 45.100 0.100 0.000 0.688 267 G HN 0.776 nan 8.290 nan 0.000 0.499 268 L N 1.448 122.443 121.223 -0.380 0.000 2.371 268 L HA 0.710 5.050 4.340 0.000 0.000 0.272 268 L C 0.565 177.345 176.870 -0.150 0.000 1.124 268 L CA 0.218 54.806 54.840 -0.421 0.000 0.816 268 L CB 1.508 43.186 42.059 -0.635 0.000 1.129 268 L HN 0.180 nan 8.230 nan 0.000 0.448 269 T N 1.901 116.402 114.554 -0.089 0.000 2.916 269 T HA 0.378 4.728 4.350 0.000 0.000 0.298 269 T C -2.667 172.002 174.700 -0.053 0.000 1.031 269 T CA -1.468 60.603 62.100 -0.047 0.000 0.993 269 T CB 1.868 70.728 68.868 -0.014 0.000 1.045 269 T HN 0.205 nan 8.240 nan 0.000 0.454 270 P HA 0.049 nan 4.420 nan 0.000 0.261 270 P C 0.353 177.625 177.300 -0.046 0.000 1.173 270 P CA 0.480 63.555 63.100 -0.042 0.000 0.760 270 P CB 0.121 31.806 31.700 -0.025 0.000 0.783 271 N N -0.867 117.792 118.700 -0.068 0.000 2.753 271 N HA -0.145 4.595 4.740 0.000 0.000 0.251 271 N C -0.604 174.871 175.510 -0.058 0.000 1.097 271 N CA 0.762 53.773 53.050 -0.065 0.000 0.786 271 N CB -1.665 36.805 38.487 -0.028 0.000 1.137 271 N HN 0.181 nan 8.380 nan 0.000 0.566 272 V N 0.801 120.676 119.914 -0.066 0.000 2.555 272 V HA 0.239 4.359 4.120 0.000 0.000 0.302 272 V C 0.085 176.148 176.094 -0.052 0.000 1.038 272 V CA -0.864 61.414 62.300 -0.036 0.000 0.887 272 V CB 2.192 34.012 31.823 -0.005 0.000 0.991 272 V HN -0.057 nan 8.190 nan 0.000 0.434 273 D N 3.230 123.609 120.400 -0.035 0.000 2.434 273 D HA 0.132 4.772 4.640 0.000 0.000 0.252 273 D C -0.579 175.731 176.300 0.017 0.000 1.185 273 D CA 0.492 54.467 54.000 -0.042 0.000 0.886 273 D CB 0.423 41.221 40.800 -0.003 0.000 1.148 273 D HN 0.344 nan 8.370 nan 0.000 0.483 274 F N 3.625 123.479 119.950 -0.160 0.000 2.385 274 F HA 0.327 4.854 4.527 0.000 0.000 0.360 274 F C -0.726 175.015 175.800 -0.098 0.000 1.122 274 F CA -0.793 57.130 58.000 -0.129 0.000 1.090 274 F CB 0.792 39.688 39.000 -0.173 0.000 1.150 274 F HN 0.001 nan 8.300 nan 0.000 0.472 275 V N 6.893 126.522 119.914 -0.476 0.000 2.417 275 V HA 0.422 4.542 4.120 0.000 0.000 0.291 275 V C -0.580 175.253 176.094 -0.435 0.000 1.024 275 V CA -0.895 61.207 62.300 -0.331 0.000 0.861 275 V CB 1.443 33.151 31.823 -0.193 0.000 0.985 275 V HN 0.494 nan 8.190 nan 0.000 0.436 276 V N 5.307 125.074 119.914 -0.245 0.000 2.328 276 V HA 0.331 4.451 4.120 0.000 0.000 0.278 276 V C 0.151 176.124 176.094 -0.202 0.000 1.021 276 V CA -0.620 61.549 62.300 -0.219 0.000 0.838 276 V CB 1.165 32.926 31.823 -0.103 0.000 0.999 276 V HN 0.932 nan 8.190 nan 0.000 0.447 277 Q N 3.258 122.945 119.800 -0.189 0.000 2.352 277 Q HA 0.356 4.696 4.340 0.000 0.000 0.260 277 Q C -1.168 174.685 176.000 -0.244 0.000 0.976 277 Q CA -0.062 55.653 55.803 -0.147 0.000 0.881 277 Q CB 0.998 29.676 28.738 -0.100 0.000 1.235 277 Q HN 0.654 nan 8.270 nan 0.000 0.419 278 Y N 0.358 120.547 120.300 -0.185 0.000 2.310 278 Y HA 0.378 4.928 4.550 0.000 0.000 0.326 278 Y C 0.515 176.304 175.900 -0.185 0.000 1.151 278 Y CA -0.532 57.349 58.100 -0.365 0.000 1.195 278 Y CB 1.033 39.202 38.460 -0.485 0.000 1.210 278 Y HN 0.670 nan 8.280 nan 0.000 0.483 279 A N 2.685 125.524 122.820 0.032 0.000 2.296 279 A HA 0.366 4.686 4.320 0.000 0.000 0.264 279 A C -0.201 177.367 177.584 -0.027 0.000 1.097 279 A CA -0.767 51.224 52.037 -0.078 0.000 0.811 279 A CB 0.029 18.849 19.000 -0.300 0.000 1.072 279 A HN 0.870 nan 8.150 nan 0.000 0.495 280 N N -1.218 117.395 118.700 -0.145 0.000 2.413 280 N HA 0.460 5.200 4.740 0.000 0.000 0.266 280 N C 0.252 175.665 175.510 -0.162 0.000 1.238 280 N CA -0.039 52.929 53.050 -0.137 0.000 0.972 280 N CB 0.879 39.276 38.487 -0.151 0.000 1.210 280 N HN 1.346 nan 8.380 nan 0.000 0.547 281 L N -3.576 117.616 121.223 -0.052 0.000 3.121 281 L HA -0.222 4.118 4.340 0.000 0.000 0.404 281 L C -1.056 176.093 176.870 0.465 0.000 0.695 281 L CA 1.670 56.625 54.840 0.192 0.000 3.096 281 L CB -1.592 40.505 42.059 0.063 0.000 0.683 281 L HN 0.633 nan 8.230 nan 0.000 0.743 282 Y N 2.153 122.471 120.300 0.030 0.000 2.309 282 Y HA 0.546 5.096 4.550 0.000 0.000 0.327 282 Y C 1.064 176.972 175.900 0.014 0.000 1.172 282 Y CA -0.595 57.382 58.100 -0.205 0.000 1.280 282 Y CB 0.408 38.274 38.460 -0.990 0.000 1.234 282 Y HN 0.181 nan 8.280 nan 0.000 0.512 283 R N 3.675 124.272 120.500 0.161 0.000 2.233 283 R HA 0.241 4.581 4.340 0.000 0.000 0.334 283 R C -1.482 174.898 176.300 0.132 0.000 1.037 283 R CA -0.580 55.619 56.100 0.165 0.000 0.920 283 R CB 0.194 30.527 30.300 0.055 0.000 1.137 283 R HN 0.504 nan 8.270 nan 0.000 0.492 284 Y N 3.162 123.590 120.300 0.213 0.000 2.486 284 Y HA 0.041 4.591 4.550 0.000 0.000 0.348 284 Y C 1.453 177.435 175.900 0.136 0.000 1.000 284 Y CA -0.235 58.006 58.100 0.235 0.000 1.253 284 Y CB 0.640 39.258 38.460 0.264 0.000 1.140 284 Y HN 0.453 nan 8.280 nan 0.000 0.526 285 L N 1.906 123.266 121.223 0.229 0.000 2.209 285 L HA 0.032 4.372 4.340 0.000 0.000 0.207 285 L C 0.766 177.760 176.870 0.207 0.000 1.094 285 L CA 0.602 55.517 54.840 0.125 0.000 0.790 285 L CB -0.120 41.931 42.059 -0.013 0.000 0.932 285 L HN 0.621 nan 8.230 nan 0.000 0.447 286 S N -1.983 113.899 115.700 0.305 0.000 2.570 286 S HA 0.607 5.077 4.470 0.000 0.000 0.270 286 S C -0.613 174.187 174.600 0.333 0.000 1.149 286 S CA -0.680 57.670 58.200 0.250 0.000 0.837 286 S CB 2.373 65.770 63.200 0.329 0.000 1.124 286 S HN -0.074 nan 8.310 nan 0.000 0.465 287 T N 1.958 116.620 114.554 0.179 0.000 2.881 287 T HA 0.609 4.959 4.350 0.000 0.000 0.290 287 T C -0.946 173.739 174.700 -0.024 0.000 1.000 287 T CA -0.416 61.741 62.100 0.095 0.000 0.978 287 T CB 0.885 69.854 68.868 0.169 0.000 0.997 287 T HN 0.659 nan 8.240 nan 0.000 0.443 288 I N 2.290 122.777 120.570 -0.139 0.000 2.465 288 I HA 0.710 4.880 4.170 0.000 0.000 0.291 288 I C -0.350 175.633 176.117 -0.224 0.000 1.014 288 I CA -0.967 60.301 61.300 -0.052 0.000 1.093 288 I CB 1.738 39.809 38.000 0.118 0.000 1.267 288 I HN 0.725 nan 8.210 nan 0.000 0.431 289 A N 6.362 129.109 122.820 -0.122 0.000 2.335 289 A HA 0.748 5.068 4.320 0.000 0.000 0.304 289 A C -1.083 176.606 177.584 0.176 0.000 1.118 289 A CA -0.476 51.502 52.037 -0.097 0.000 0.757 289 A CB 1.381 20.211 19.000 -0.284 0.000 1.188 289 A HN 0.397 nan 8.150 nan 0.000 0.460 290 V N 3.345 123.389 119.914 0.218 0.000 2.370 290 V HA 0.305 4.425 4.120 0.000 0.000 0.283 290 V C -0.655 175.656 176.094 0.361 0.000 1.023 290 V CA -0.381 62.095 62.300 0.293 0.000 0.857 290 V CB 1.169 33.132 31.823 0.232 0.000 0.985 290 V HN 0.778 nan 8.190 nan 0.000 0.443 291 F N 5.324 125.393 119.950 0.198 0.000 2.451 291 F HA 0.361 4.888 4.527 0.000 0.000 0.356 291 F C 0.468 176.175 175.800 -0.156 0.000 1.178 291 F CA -1.822 56.205 58.000 0.046 0.000 1.210 291 F CB 0.143 39.187 39.000 0.073 0.000 1.504 291 F HN 0.604 nan 8.300 nan 0.000 0.598 292 D N 4.108 124.510 120.400 0.002 0.000 2.435 292 D HA -0.030 4.610 4.640 0.000 0.000 0.230 292 D C -0.060 175.915 176.300 -0.542 0.000 1.215 292 D CA 0.089 53.779 54.000 -0.517 0.000 0.947 292 D CB -0.320 40.422 40.800 -0.097 0.000 1.048 292 D HN 0.256 nan 8.370 nan 0.000 0.512 293 N N 2.852 120.977 118.700 -0.958 0.000 3.178 293 N HA 0.199 4.939 4.740 0.000 0.000 0.300 293 N C 0.739 175.948 175.510 -0.501 0.000 1.242 293 N CA 0.451 52.985 53.050 -0.860 0.000 1.192 293 N CB -0.470 37.304 38.487 -1.188 0.000 1.463 293 N HN 0.612 nan 8.380 nan 0.000 0.539 294 G N 0.805 109.408 108.800 -0.328 0.000 2.295 294 G HA2 -0.208 3.752 3.960 0.000 0.000 0.287 294 G HA3 -0.208 3.752 3.960 0.000 0.000 0.287 294 G C 0.963 175.735 174.900 -0.214 0.000 1.055 294 G CA 0.503 45.477 45.100 -0.210 0.000 0.922 294 G HN 1.095 nan 8.290 nan 0.000 0.503 295 G N -2.329 106.300 108.800 -0.285 0.000 2.195 295 G HA2 -0.055 3.905 3.960 0.000 0.000 0.246 295 G HA3 -0.055 3.905 3.960 0.000 0.000 0.246 295 G C 0.463 175.231 174.900 -0.220 0.000 0.984 295 G CA 0.694 45.694 45.100 -0.167 0.000 0.633 295 G HN 1.746 nan 8.290 nan 0.000 0.525 296 S N 0.078 115.517 115.700 -0.436 0.000 2.489 296 S HA 0.768 5.238 4.470 0.000 0.000 0.291 296 S C -0.818 173.377 174.600 -0.676 0.000 1.151 296 S CA -0.332 57.660 58.200 -0.347 0.000 1.082 296 S CB 0.903 63.937 63.200 -0.277 0.000 1.019 296 S HN 0.306 nan 8.310 nan 0.000 0.492 297 F N 2.979 122.827 119.950 -0.170 0.000 2.445 297 F HA 0.438 4.965 4.527 0.000 0.000 0.348 297 F C 0.462 176.203 175.800 -0.097 0.000 1.125 297 F CA -0.852 57.057 58.000 -0.151 0.000 0.983 297 F CB 1.158 40.070 39.000 -0.146 0.000 1.198 297 F HN 0.391 nan 8.300 nan 0.000 0.436 298 N N 1.426 120.128 118.700 0.002 0.000 2.430 298 N HA 0.512 5.252 4.740 0.000 0.000 0.298 298 N C -0.455 175.126 175.510 0.118 0.000 1.130 298 N CA -0.702 52.371 53.050 0.038 0.000 0.894 298 N CB 2.174 40.649 38.487 -0.020 0.000 1.209 298 N HN 0.556 nan 8.380 nan 0.000 0.503 299 A N 0.495 123.379 122.820 0.108 0.000 3.063 299 A HA 0.471 4.791 4.320 0.000 0.000 0.263 299 A C 1.327 179.022 177.584 0.186 0.000 1.736 299 A CA 0.278 52.397 52.037 0.136 0.000 1.408 299 A CB -1.396 17.662 19.000 0.097 0.000 1.108 299 A HN 0.907 nan 8.150 nan 0.000 0.621 300 G N 1.029 110.003 108.800 0.290 0.000 2.257 300 G HA2 -0.415 3.545 3.960 0.000 0.000 0.267 300 G HA3 -0.415 3.545 3.960 0.000 0.000 0.267 300 G C 1.286 176.275 174.900 0.147 0.000 0.984 300 G CA 1.566 46.829 45.100 0.272 0.000 0.626 300 G HN 1.505 nan 8.290 nan 0.000 0.540 301 T N -0.720 113.902 114.554 0.112 0.000 3.051 301 T HA 0.071 4.421 4.350 0.000 0.000 0.269 301 T C 1.488 176.219 174.700 0.053 0.000 1.127 301 T CA 1.797 63.938 62.100 0.068 0.000 1.107 301 T CB -0.187 68.709 68.868 0.047 0.000 0.898 301 T HN 0.613 nan 8.240 nan 0.000 0.517 302 D N 0.363 120.807 120.400 0.073 0.000 2.368 302 D HA 0.232 4.872 4.640 0.000 0.000 0.218 302 D C 0.204 176.590 176.300 0.144 0.000 1.112 302 D CA -0.490 53.561 54.000 0.084 0.000 0.834 302 D CB -0.248 40.563 40.800 0.018 0.000 0.953 302 D HN 0.470 nan 8.370 nan 0.000 0.505 303 I N 0.449 121.057 120.570 0.065 0.000 2.545 303 I HA 0.222 4.392 4.170 0.000 0.000 0.292 303 I C 0.627 176.693 176.117 -0.085 0.000 1.040 303 I CA -0.876 60.388 61.300 -0.061 0.000 1.068 303 I CB 2.143 40.040 38.000 -0.173 0.000 1.251 303 I HN -0.271 nan 8.210 nan 0.000 0.424 304 N N 3.707 122.308 118.700 -0.165 0.000 2.197 304 N HA 0.012 4.752 4.740 0.000 0.000 0.184 304 N C -0.588 174.922 175.510 0.001 0.000 1.030 304 N CA 1.387 54.383 53.050 -0.089 0.000 0.851 304 N CB 0.275 38.668 38.487 -0.157 0.000 1.003 304 N HN 0.630 nan 8.380 nan 0.000 0.430 305 Y N -1.920 118.297 120.300 -0.138 0.000 2.713 305 Y HA 0.634 5.184 4.550 0.000 0.000 0.335 305 Y C -1.762 173.954 175.900 -0.306 0.000 1.222 305 Y CA -1.430 56.569 58.100 -0.167 0.000 1.061 305 Y CB 0.485 38.889 38.460 -0.094 0.000 1.314 305 Y HN -0.275 nan 8.280 nan 0.000 0.453 306 L N 1.700 122.833 121.223 -0.152 0.000 2.333 306 L HA 0.928 5.268 4.340 0.000 0.000 0.263 306 L C -0.095 176.627 176.870 -0.246 0.000 1.014 306 L CA -0.556 53.952 54.840 -0.554 0.000 0.820 306 L CB 2.200 43.422 42.059 -1.395 0.000 1.352 306 L HN 0.898 nan 8.230 nan 0.000 0.421 307 S N -0.167 115.303 115.700 -0.384 0.000 2.636 307 S HA 0.568 5.038 4.470 0.000 0.000 0.266 307 S C -2.095 172.388 174.600 -0.194 0.000 1.147 307 S CA -0.634 57.537 58.200 -0.049 0.000 0.815 307 S CB 1.541 64.751 63.200 0.015 0.000 1.119 307 S HN 0.579 nan 8.310 nan 0.000 0.470 308 Q N 1.158 120.959 119.800 0.002 0.000 2.321 308 Q HA 0.540 4.880 4.340 0.000 0.000 0.270 308 Q C -0.994 175.020 176.000 0.024 0.000 1.032 308 Q CA -0.596 55.234 55.803 0.046 0.000 0.784 308 Q CB 2.335 31.155 28.738 0.136 0.000 1.264 308 Q HN 0.557 nan 8.270 nan 0.000 0.448 309 R N 1.248 121.768 120.500 0.033 0.000 2.686 309 R HA 0.570 4.910 4.340 0.000 0.000 0.283 309 R C -1.293 175.017 176.300 0.017 0.000 0.978 309 R CA -0.306 55.799 56.100 0.008 0.000 0.897 309 R CB 1.959 32.257 30.300 -0.004 0.000 1.192 309 R HN 0.503 nan 8.270 nan 0.000 0.457 310 T N 2.253 116.801 114.554 -0.009 0.000 2.794 310 T HA 0.421 4.771 4.350 0.000 0.000 0.280 310 T C -0.287 174.410 174.700 -0.005 0.000 0.987 310 T CA -0.455 61.643 62.100 -0.003 0.000 0.993 310 T CB 1.521 70.372 68.868 -0.028 0.000 0.939 310 T HN 0.696 nan 8.240 nan 0.000 0.449 311 A N 2.983 125.805 122.820 0.004 0.000 2.545 311 A HA 0.474 4.794 4.320 0.000 0.000 0.253 311 A C 1.331 178.913 177.584 -0.004 0.000 1.074 311 A CA 0.565 52.600 52.037 -0.003 0.000 0.760 311 A CB -1.630 17.368 19.000 -0.003 0.000 1.005 311 A HN 1.836 nan 8.150 nan 0.000 0.506 312 N N -1.080 117.615 118.700 -0.009 0.000 2.818 312 N HA 0.107 4.847 4.740 0.000 0.000 0.250 312 N C 0.440 175.942 175.510 -0.013 0.000 1.108 312 N CA 2.242 55.287 53.050 -0.009 0.000 0.745 312 N CB -2.248 36.237 38.487 -0.004 0.000 1.104 312 N HN 2.377 nan 8.380 nan 0.000 0.557 313 F N -1.647 118.290 119.950 -0.023 0.000 3.087 313 F HA 0.803 5.330 4.527 0.000 0.000 0.371 313 F C 1.467 177.238 175.800 -0.049 0.000 1.144 313 F CA 1.325 59.302 58.000 -0.038 0.000 1.030 313 F CB -0.438 38.531 39.000 -0.051 0.000 1.366 313 F HN 1.793 nan 8.300 nan 0.000 0.522 314 S N 0.106 115.783 115.700 -0.038 0.000 3.307 314 S HA -0.183 4.287 4.470 0.000 0.000 0.634 314 S C -0.546 174.026 174.600 -0.046 0.000 2.711 314 S CA 0.839 59.014 58.200 -0.041 0.000 2.940 314 S CB -1.278 61.895 63.200 -0.046 0.000 0.331 314 S HN 0.780 nan 8.310 nan 0.000 1.766 315 D N 1.310 121.679 120.400 -0.051 0.000 2.308 315 D HA 0.330 4.970 4.640 0.000 0.000 0.251 315 D C 1.216 177.485 176.300 -0.052 0.000 1.127 315 D CA 0.625 54.596 54.000 -0.048 0.000 0.876 315 D CB 1.250 42.012 40.800 -0.063 0.000 1.176 315 D HN 0.710 nan 8.370 nan 0.000 0.446 316 T N -0.713 113.816 114.554 -0.043 0.000 3.044 316 T HA 0.036 4.386 4.350 0.000 0.000 0.250 316 T C 0.946 175.626 174.700 -0.033 0.000 1.081 316 T CA -0.260 61.808 62.100 -0.053 0.000 1.040 316 T CB 0.179 69.005 68.868 -0.071 0.000 0.962 316 T HN 0.602 nan 8.240 nan 0.000 0.506 317 R N 0.296 120.795 120.500 -0.002 0.000 2.747 317 R HA 0.305 4.645 4.340 0.000 0.000 0.200 317 R C -0.911 175.454 176.300 0.109 0.000 1.438 317 R CA -0.657 55.459 56.100 0.027 0.000 1.334 317 R CB -0.334 29.960 30.300 -0.009 0.000 1.523 317 R HN 0.088 nan 8.270 nan 0.000 0.741 318 K N 2.945 123.363 120.400 0.030 0.000 2.310 318 K HA 0.320 4.640 4.320 0.000 0.000 0.290 318 K C -0.971 175.648 176.600 0.032 0.000 1.077 318 K CA -0.160 56.122 56.287 -0.008 0.000 0.922 318 K CB 0.523 32.905 32.500 -0.196 0.000 1.057 318 K HN 0.450 nan 8.250 nan 0.000 0.479 319 L N 3.356 124.686 121.223 0.178 0.000 2.388 319 L HA 0.330 4.670 4.340 0.000 0.000 0.264 319 L C -0.441 176.562 176.870 0.221 0.000 0.998 319 L CA -1.364 53.600 54.840 0.208 0.000 0.817 319 L CB 2.065 44.322 42.059 0.329 0.000 1.338 319 L HN 0.755 nan 8.230 nan 0.000 0.414 320 D N 0.589 121.091 120.400 0.171 0.000 2.368 320 D HA 0.130 4.770 4.640 0.000 0.000 0.240 320 D C -2.115 174.299 176.300 0.190 0.000 1.169 320 D CA -1.138 52.957 54.000 0.158 0.000 0.906 320 D CB 0.628 41.500 40.800 0.120 0.000 1.187 320 D HN 0.193 nan 8.370 nan 0.000 0.435 321 P HA -0.217 nan 4.420 nan 0.000 0.216 321 P C 1.168 178.644 177.300 0.293 0.000 1.153 321 P CA 1.515 64.724 63.100 0.182 0.000 0.858 321 P CB 0.076 31.852 31.700 0.127 0.000 0.789 322 K N -0.943 119.587 120.400 0.218 0.000 2.097 322 K HA -0.089 4.231 4.320 0.000 0.000 0.205 322 K C 1.740 178.465 176.600 0.208 0.000 1.050 322 K CA 1.650 58.058 56.287 0.200 0.000 0.938 322 K CB -0.429 32.154 32.500 0.139 0.000 0.718 322 K HN 0.056 nan 8.250 nan 0.000 0.442 323 T N 0.457 115.131 114.554 0.201 0.000 2.904 323 T HA -0.147 4.203 4.350 0.000 0.000 0.267 323 T C 1.143 175.977 174.700 0.222 0.000 1.059 323 T CA 0.816 63.019 62.100 0.171 0.000 1.137 323 T CB -0.206 68.744 68.868 0.136 0.000 0.879 323 T HN 0.445 nan 8.240 nan 0.000 0.467 324 W N 2.177 123.548 121.300 0.119 0.000 2.358 324 W HA -0.073 4.587 4.660 0.000 0.000 0.303 324 W C 2.448 179.087 176.519 0.200 0.000 1.208 324 W CA 1.247 58.683 57.345 0.153 0.000 1.274 324 W CB -0.571 28.990 29.460 0.168 0.000 1.138 324 W HN 0.288 nan 8.180 nan 0.000 0.515 325 A N 0.882 123.995 122.820 0.489 0.000 1.972 325 A HA -0.063 4.257 4.320 0.000 0.000 0.219 325 A C 2.179 179.883 177.584 0.199 0.000 1.169 325 A CA 2.497 54.754 52.037 0.366 0.000 0.635 325 A CB -1.200 17.991 19.000 0.318 0.000 0.810 325 A HN 0.291 nan 8.150 nan 0.000 0.446 326 A N -0.838 122.073 122.820 0.152 0.000 1.902 326 A HA -0.199 4.121 4.320 0.000 0.000 0.217 326 A C 2.115 179.731 177.584 0.054 0.000 1.181 326 A CA 1.605 53.695 52.037 0.088 0.000 0.623 326 A CB -0.480 18.564 19.000 0.073 0.000 0.818 326 A HN 0.533 nan 8.150 nan 0.000 0.443 327 Q N -0.631 119.178 119.800 0.016 0.000 2.124 327 Q HA -0.137 4.203 4.340 0.000 0.000 0.202 327 Q C 2.146 178.162 176.000 0.028 0.000 0.977 327 Q CA 1.995 57.777 55.803 -0.034 0.000 0.850 327 Q CB -0.916 27.718 28.738 -0.174 0.000 0.901 327 Q HN 0.655 nan 8.270 nan 0.000 0.429 328 T N 1.009 115.616 114.554 0.089 0.000 2.821 328 T HA -0.072 4.278 4.350 0.000 0.000 0.267 328 T C 1.805 176.568 174.700 0.105 0.000 1.046 328 T CA 0.741 62.967 62.100 0.210 0.000 1.139 328 T CB -0.061 69.025 68.868 0.365 0.000 0.871 328 T HN 0.255 nan 8.240 nan 0.000 0.454 329 R N 0.728 121.269 120.500 0.068 0.000 2.159 329 R HA 0.018 4.358 4.340 0.000 0.000 0.237 329 R C 2.455 178.760 176.300 0.008 0.000 1.131 329 R CA 0.784 56.895 56.100 0.018 0.000 0.982 329 R CB -0.081 30.235 30.300 0.025 0.000 0.868 329 R HN 0.232 nan 8.270 nan 0.000 0.453 330 R N 0.172 120.688 120.500 0.026 0.000 2.189 330 R HA 0.008 4.348 4.340 0.000 0.000 0.218 330 R C 1.871 178.187 176.300 0.027 0.000 1.074 330 R CA 0.750 56.862 56.100 0.020 0.000 0.991 330 R CB 0.012 30.326 30.300 0.023 0.000 0.883 330 R HN 0.171 nan 8.270 nan 0.000 0.457 331 R N 0.429 120.958 120.500 0.049 0.000 2.146 331 R HA 0.151 4.491 4.340 0.000 0.000 0.206 331 R C 2.032 178.319 176.300 -0.022 0.000 1.049 331 R CA 0.770 56.907 56.100 0.062 0.000 1.029 331 R CB 0.020 30.437 30.300 0.195 0.000 0.949 331 R HN 0.319 nan 8.270 nan 0.000 0.471 332 I N -3.946 116.569 120.570 -0.092 0.000 4.050 332 I HA 0.479 4.649 4.170 0.000 0.000 0.327 332 I C 0.478 176.501 176.117 -0.156 0.000 1.473 332 I CA 0.091 61.282 61.300 -0.182 0.000 1.124 332 I CB 0.883 38.639 38.000 -0.406 0.000 1.129 332 I HN -0.038 nan 8.210 nan 0.000 0.428 333 A N 0.253 123.015 122.820 -0.096 0.000 2.861 333 A HA -0.215 4.105 4.320 0.000 0.000 0.261 333 A C 0.640 178.174 177.584 -0.082 0.000 1.351 333 A CA 1.682 53.675 52.037 -0.074 0.000 0.904 333 A CB -2.302 16.657 19.000 -0.067 0.000 1.076 333 A HN 0.815 nan 8.150 nan 0.000 0.729 334 T N -1.866 112.620 114.554 -0.114 0.000 2.654 334 T HA 0.492 4.842 4.350 0.000 0.000 0.303 334 T C -2.141 172.478 174.700 -0.136 0.000 1.656 334 T CA 0.130 62.166 62.100 -0.106 0.000 0.971 334 T CB 0.917 69.714 68.868 -0.118 0.000 1.811 334 T HN 0.286 nan 8.240 nan 0.000 0.483 335 D N 0.621 120.960 120.400 -0.101 0.000 2.181 335 D HA 0.530 5.170 4.640 0.000 0.000 0.248 335 D C -0.252 175.959 176.300 -0.149 0.000 1.020 335 D CA -0.115 53.847 54.000 -0.064 0.000 0.891 335 D CB 0.764 41.576 40.800 0.019 0.000 1.187 335 D HN 0.288 nan 8.370 nan 0.000 0.443 336 F N 0.727 120.609 119.950 -0.115 0.000 2.435 336 F HA 0.226 4.753 4.527 0.000 0.000 0.316 336 F C -1.333 174.360 175.800 -0.179 0.000 1.220 336 F CA -1.319 56.535 58.000 -0.243 0.000 1.241 336 F CB -0.216 38.534 39.000 -0.417 0.000 1.234 336 F HN 0.083 nan 8.300 nan 0.000 0.569 337 P HA 0.003 nan 4.420 nan 0.000 0.271 337 P C -1.112 176.215 177.300 0.044 0.000 1.238 337 P CA -0.292 62.866 63.100 0.096 0.000 0.794 337 P CB 0.312 32.163 31.700 0.253 0.000 0.959 338 K N 1.017 121.451 120.400 0.058 0.000 2.511 338 K HA 0.148 4.468 4.320 0.000 0.000 0.280 338 K C 1.270 177.928 176.600 0.097 0.000 1.008 338 K CA 1.234 57.557 56.287 0.060 0.000 1.050 338 K CB -0.732 31.824 32.500 0.094 0.000 0.889 338 K HN 0.856 nan 8.250 nan 0.000 0.484 339 G N 1.196 110.005 108.800 0.015 0.000 2.179 339 G HA2 -0.251 3.709 3.960 0.000 0.000 0.260 339 G HA3 -0.251 3.709 3.960 0.000 0.000 0.260 339 G C 0.008 174.861 174.900 -0.078 0.000 0.977 339 G CA 0.041 45.215 45.100 0.124 0.000 0.641 339 G HN 0.428 nan 8.290 nan 0.000 0.533 340 V N 1.063 120.760 119.914 -0.362 0.000 2.350 340 V HA 0.642 4.762 4.120 0.000 0.000 0.276 340 V C -0.321 175.415 176.094 -0.597 0.000 1.028 340 V CA -0.802 61.293 62.300 -0.341 0.000 0.860 340 V CB 0.795 32.396 31.823 -0.370 0.000 0.990 340 V HN 0.249 nan 8.190 nan 0.000 0.453 341 Y N 4.302 124.653 120.300 0.084 0.000 2.364 341 Y HA 0.610 5.160 4.550 0.000 0.000 0.340 341 Y C -0.470 175.625 175.900 0.325 0.000 0.975 341 Y CA -0.826 57.429 58.100 0.259 0.000 1.089 341 Y CB 1.693 40.245 38.460 0.153 0.000 1.192 341 Y HN 0.639 nan 8.280 nan 0.000 0.454 342 Y N 2.393 122.991 120.300 0.496 0.000 2.468 342 Y HA 0.681 5.231 4.550 0.000 0.000 0.342 342 Y C -1.136 175.052 175.900 0.481 0.000 1.021 342 Y CA -1.805 56.486 58.100 0.318 0.000 1.079 342 Y CB 1.699 40.263 38.460 0.173 0.000 1.226 342 Y HN 0.804 nan 8.280 nan 0.000 0.460 343 C N 6.566 125.601 119.300 -0.442 0.000 2.516 343 C HA 0.373 4.833 4.460 0.000 0.000 0.338 343 C C -1.380 173.206 174.990 -0.675 0.000 1.132 343 C CA -0.691 58.120 59.018 -0.346 0.000 1.310 343 C CB 0.004 27.930 27.740 0.311 0.000 1.898 343 C HN 0.890 nan 8.230 nan 0.000 0.452 344 D N 3.956 124.043 120.400 -0.522 0.000 2.274 344 D HA 0.326 4.966 4.640 0.000 0.000 0.239 344 D C 0.041 176.306 176.300 -0.058 0.000 1.104 344 D CA 0.232 54.102 54.000 -0.217 0.000 0.840 344 D CB 0.803 41.615 40.800 0.021 0.000 1.100 344 D HN 0.711 nan 8.370 nan 0.000 0.477 345 N N 3.380 122.092 118.700 0.019 0.000 2.451 345 N HA 0.098 4.838 4.740 0.000 0.000 0.271 345 N C 1.068 176.617 175.510 0.065 0.000 1.410 345 N CA -0.148 52.929 53.050 0.046 0.000 0.884 345 N CB 0.709 39.236 38.487 0.066 0.000 1.332 345 N HN 0.361 nan 8.380 nan 0.000 0.498 346 R N 0.483 121.028 120.500 0.076 0.000 2.081 346 R HA -0.041 4.299 4.340 0.000 0.000 0.235 346 R C 0.762 177.088 176.300 0.043 0.000 1.131 346 R CA 1.135 57.275 56.100 0.068 0.000 0.960 346 R CB 0.089 30.464 30.300 0.124 0.000 0.856 346 R HN 0.111 nan 8.270 nan 0.000 0.436 347 D N 0.426 120.856 120.400 0.050 0.000 2.224 347 D HA -0.041 4.599 4.640 0.000 0.000 0.205 347 D C 0.192 176.519 176.300 0.045 0.000 0.965 347 D CA 1.261 55.287 54.000 0.042 0.000 0.852 347 D CB 0.233 41.058 40.800 0.041 0.000 0.947 347 D HN 0.117 nan 8.370 nan 0.000 0.494 348 K N 0.794 121.228 120.400 0.056 0.000 2.814 348 K HA 0.288 4.608 4.320 0.000 0.000 0.205 348 K C -2.769 173.886 176.600 0.091 0.000 1.093 348 K CA -1.437 54.897 56.287 0.078 0.000 1.035 348 K CB 2.537 35.093 32.500 0.094 0.000 1.220 348 K HN -0.134 nan 8.250 nan 0.000 0.576 349 P HA -0.026 nan 4.420 nan 0.000 0.266 349 P C -0.091 177.307 177.300 0.163 0.000 1.195 349 P CA -0.205 62.964 63.100 0.114 0.000 0.768 349 P CB 0.451 32.205 31.700 0.090 0.000 0.838 350 I N 3.826 124.480 120.570 0.140 0.000 2.587 350 I HA -0.018 4.152 4.170 0.000 0.000 0.284 350 I C -0.027 176.266 176.117 0.292 0.000 1.134 350 I CA 0.399 61.742 61.300 0.070 0.000 1.410 350 I CB -1.181 36.602 38.000 -0.363 0.000 1.392 350 I HN 0.422 nan 8.210 nan 0.000 0.545 351 Y N 5.954 126.312 120.300 0.097 0.000 2.317 351 Y HA 0.125 4.676 4.550 0.000 0.000 0.329 351 Y C 1.258 177.193 175.900 0.060 0.000 1.101 351 Y CA -0.961 57.200 58.100 0.101 0.000 1.228 351 Y CB 1.243 39.743 38.460 0.067 0.000 1.123 351 Y HN 0.737 nan 8.280 nan 0.000 0.457 352 T N -0.072 114.362 114.554 -0.199 0.000 2.778 352 T HA -0.234 4.116 4.350 0.000 0.000 0.269 352 T C 1.776 176.270 174.700 -0.345 0.000 1.050 352 T CA 1.865 63.842 62.100 -0.206 0.000 1.137 352 T CB -0.766 68.018 68.868 -0.139 0.000 0.860 352 T HN 0.708 nan 8.240 nan 0.000 0.468 353 L N 0.357 121.136 121.223 -0.741 0.000 2.713 353 L HA 0.489 4.829 4.340 0.000 0.000 0.245 353 L C 2.207 178.871 176.870 -0.343 0.000 1.169 353 L CA 1.346 55.853 54.840 -0.555 0.000 0.962 353 L CB -1.692 39.967 42.059 -0.666 0.000 1.161 353 L HN 0.705 nan 8.230 nan 0.000 0.427 354 Q N -2.337 117.287 119.800 -0.293 0.000 2.519 354 Q HA 0.116 4.456 4.340 0.000 0.000 0.248 354 Q C 0.078 175.800 176.000 -0.463 0.000 0.804 354 Q CA 0.245 55.859 55.803 -0.314 0.000 0.979 354 Q CB 0.969 29.567 28.738 -0.234 0.000 1.282 354 Q HN 0.662 nan 8.270 nan 0.000 0.558 355 Y N 0.266 120.550 120.300 -0.026 0.000 2.712 355 Y HA 0.438 4.988 4.550 0.000 0.000 0.250 355 Y C 0.498 176.376 175.900 -0.036 0.000 1.101 355 Y CA 0.021 58.109 58.100 -0.020 0.000 1.118 355 Y CB 1.212 39.669 38.460 -0.005 0.000 1.203 355 Y HN 0.335 nan 8.280 nan 0.000 0.587 356 G N 1.191 110.020 108.800 0.049 0.000 2.726 356 G HA2 -0.337 3.623 3.960 0.000 0.000 0.261 356 G HA3 -0.337 3.623 3.960 0.000 0.000 0.261 356 G C -0.046 174.865 174.900 0.018 0.000 1.352 356 G CA -0.288 44.819 45.100 0.012 0.000 0.906 356 G HN 0.555 nan 8.290 nan 0.000 0.566 357 N N -0.484 118.219 118.700 0.005 0.000 2.256 357 N HA 0.205 4.945 4.740 0.000 0.000 0.277 357 N C -0.043 175.491 175.510 0.039 0.000 1.362 357 N CA 0.140 53.197 53.050 0.012 0.000 0.861 357 N CB 0.384 38.870 38.487 -0.001 0.000 1.136 357 N HN 0.509 nan 8.380 nan 0.000 0.492 358 V N 1.206 121.164 119.914 0.073 0.000 2.628 358 V HA 0.740 4.860 4.120 0.000 0.000 0.306 358 V C 0.716 176.969 176.094 0.266 0.000 1.045 358 V CA -0.752 61.618 62.300 0.116 0.000 0.905 358 V CB 1.930 33.774 31.823 0.035 0.000 0.997 358 V HN 0.734 nan 8.190 nan 0.000 0.436 359 G N 1.806 110.751 108.800 0.241 0.000 2.574 359 G HA2 0.662 4.622 3.960 0.000 0.000 0.299 359 G HA3 0.662 4.622 3.960 0.000 0.000 0.299 359 G C -1.854 173.212 174.900 0.276 0.000 1.298 359 G CA -0.611 44.617 45.100 0.212 0.000 0.952 359 G HN 0.476 nan 8.290 nan 0.000 0.477 360 F N 1.775 121.744 119.950 0.031 0.000 2.408 360 F HA 0.645 5.172 4.527 0.000 0.000 0.344 360 F C -0.263 175.519 175.800 -0.030 0.000 1.112 360 F CA -0.514 57.526 58.000 0.066 0.000 1.096 360 F CB 1.707 40.685 39.000 -0.036 0.000 1.129 360 F HN 0.274 nan 8.300 nan 0.000 0.486 361 V N 6.497 126.098 119.914 -0.522 0.000 2.555 361 V HA 0.584 4.704 4.120 0.000 0.000 0.302 361 V C -0.861 174.988 176.094 -0.407 0.000 1.038 361 V CA -0.876 61.239 62.300 -0.308 0.000 0.887 361 V CB 1.653 33.379 31.823 -0.163 0.000 0.991 361 V HN 0.565 nan 8.190 nan 0.000 0.434 362 V N 3.944 123.726 119.914 -0.219 0.000 2.482 362 V HA 0.439 4.559 4.120 0.000 0.000 0.295 362 V C -0.365 175.513 176.094 -0.361 0.000 1.026 362 V CA -0.633 61.468 62.300 -0.332 0.000 0.856 362 V CB 1.932 33.584 31.823 -0.284 0.000 1.001 362 V HN 0.893 nan 8.190 nan 0.000 0.424 363 N N 7.145 125.486 118.700 -0.598 0.000 2.546 363 N HA 0.366 5.106 4.740 0.000 0.000 0.238 363 N C -2.721 172.495 175.510 -0.491 0.000 0.984 363 N CA -1.612 51.070 53.050 -0.613 0.000 0.935 363 N CB 2.464 40.270 38.487 -1.135 0.000 1.122 363 N HN 0.333 nan 8.380 nan 0.000 0.510 364 P HA 0.146 nan 4.420 nan 0.000 0.279 364 P C 0.131 177.358 177.300 -0.121 0.000 1.239 364 P CA -0.178 62.783 63.100 -0.231 0.000 0.789 364 P CB 2.068 33.627 31.700 -0.235 0.000 0.933 365 K N 1.469 121.843 120.400 -0.044 0.000 2.202 365 K HA 0.092 4.412 4.320 0.000 0.000 0.201 365 K C -0.008 176.592 176.600 -0.001 0.000 1.051 365 K CA 0.911 57.183 56.287 -0.025 0.000 0.977 365 K CB 0.312 32.807 32.500 -0.008 0.000 0.792 365 K HN 0.416 nan 8.250 nan 0.000 0.469 366 T N 0.917 115.492 114.554 0.035 0.000 2.881 366 T HA 0.415 4.765 4.350 0.000 0.000 0.290 366 T C -1.457 173.275 174.700 0.054 0.000 1.000 366 T CA -0.682 61.429 62.100 0.018 0.000 0.978 366 T CB 2.220 71.079 68.868 -0.013 0.000 0.997 366 T HN -0.181 nan 8.240 nan 0.000 0.443 367 V N 4.593 124.517 119.914 0.018 0.000 2.409 367 V HA 0.422 4.542 4.120 0.000 0.000 0.290 367 V C -0.226 175.845 176.094 -0.038 0.000 1.017 367 V CA -1.114 61.202 62.300 0.027 0.000 0.841 367 V CB 1.481 33.313 31.823 0.016 0.000 1.003 367 V HN 0.764 nan 8.190 nan 0.000 0.426 368 N N 2.370 121.017 118.700 -0.088 0.000 2.413 368 N HA 0.249 4.989 4.740 0.000 0.000 0.266 368 N C -0.013 175.450 175.510 -0.078 0.000 1.238 368 N CA -0.514 52.477 53.050 -0.098 0.000 0.972 368 N CB 0.736 39.133 38.487 -0.149 0.000 1.210 368 N HN 0.771 nan 8.380 nan 0.000 0.547 369 Q N 0.525 120.285 119.800 -0.067 0.000 2.364 369 Q HA 0.009 4.349 4.340 0.000 0.000 0.267 369 Q C -0.495 175.470 176.000 -0.058 0.000 0.999 369 Q CA 0.076 55.848 55.803 -0.051 0.000 0.886 369 Q CB 0.200 28.914 28.738 -0.039 0.000 1.243 369 Q HN 0.438 nan 8.270 nan 0.000 0.415 370 N N 0.220 118.895 118.700 -0.043 0.000 2.776 370 N HA -0.187 4.553 4.740 0.000 0.000 0.249 370 N C -1.237 174.242 175.510 -0.051 0.000 1.111 370 N CA 0.942 53.970 53.050 -0.037 0.000 0.711 370 N CB -1.670 36.798 38.487 -0.032 0.000 1.065 370 N HN 0.632 nan 8.380 nan 0.000 0.556 371 A N 0.804 123.592 122.820 -0.054 0.000 2.371 371 A HA 0.672 4.992 4.320 0.000 0.000 0.257 371 A C 0.879 178.453 177.584 -0.016 0.000 1.089 371 A CA 0.217 52.234 52.037 -0.032 0.000 0.794 371 A CB 0.629 19.647 19.000 0.030 0.000 1.029 371 A HN 0.472 nan 8.150 nan 0.000 0.488 372 R N 0.653 121.177 120.500 0.040 0.000 2.728 372 R HA 0.595 4.935 4.340 0.000 0.000 0.274 372 R C -2.135 174.222 176.300 0.095 0.000 1.032 372 R CA -0.934 55.173 56.100 0.012 0.000 0.866 372 R CB 0.812 31.140 30.300 0.047 0.000 1.263 372 R HN 0.452 nan 8.270 nan 0.000 0.475 373 L N 2.461 123.724 121.223 0.067 0.000 2.296 373 L HA 0.490 4.830 4.340 0.000 0.000 0.286 373 L C -0.691 176.275 176.870 0.160 0.000 1.023 373 L CA -1.053 53.861 54.840 0.123 0.000 0.812 373 L CB 1.676 43.806 42.059 0.118 0.000 1.223 373 L HN 0.442 nan 8.230 nan 0.000 0.421 374 L N 4.728 126.074 121.223 0.204 0.000 2.262 374 L HA 0.430 4.770 4.340 0.000 0.000 0.288 374 L C -0.125 176.845 176.870 0.166 0.000 1.035 374 L CA -0.285 54.708 54.840 0.256 0.000 0.820 374 L CB 1.152 43.484 42.059 0.454 0.000 1.204 374 L HN 0.484 nan 8.230 nan 0.000 0.424 375 M N 2.440 122.038 119.600 -0.004 0.000 2.367 375 M HA 0.545 5.025 4.480 0.000 0.000 0.339 375 M C 0.360 176.366 176.300 -0.490 0.000 1.177 375 M CA -0.386 54.731 55.300 -0.305 0.000 1.068 375 M CB 1.462 33.835 32.600 -0.378 0.000 1.602 375 M HN 0.569 nan 8.290 nan 0.000 0.457 376 G N 2.523 110.852 108.800 -0.785 0.000 2.643 376 G HA2 0.690 4.650 3.960 0.000 0.000 0.305 376 G HA3 0.690 4.650 3.960 0.000 0.000 0.305 376 G C -2.021 172.417 174.900 -0.771 0.000 1.387 376 G CA -0.257 44.163 45.100 -1.134 0.000 0.982 376 G HN 0.555 nan 8.290 nan 0.000 0.501 377 Y N 0.167 120.474 120.300 0.011 0.000 2.499 377 Y HA 0.581 5.131 4.550 0.000 0.000 0.347 377 Y C 0.277 176.419 175.900 0.404 0.000 0.987 377 Y CA -0.953 57.364 58.100 0.361 0.000 1.044 377 Y CB 2.710 41.507 38.460 0.561 0.000 1.245 377 Y HN 0.454 nan 8.280 nan 0.000 0.461 378 E N 2.448 122.972 120.200 0.539 0.000 2.176 378 E HA 0.436 4.786 4.350 0.000 0.000 0.267 378 E C -1.772 174.985 176.600 0.262 0.000 0.893 378 E CA -0.708 55.848 56.400 0.260 0.000 0.761 378 E CB 1.496 31.381 29.700 0.308 0.000 1.133 378 E HN 0.580 nan 8.360 nan 0.000 0.409 379 Y N 1.293 121.590 120.300 -0.005 0.000 2.670 379 Y HA 0.625 5.175 4.550 0.000 0.000 0.334 379 Y C -1.844 173.998 175.900 -0.097 0.000 1.185 379 Y CA -1.447 56.559 58.100 -0.157 0.000 1.053 379 Y CB 0.730 38.952 38.460 -0.397 0.000 1.298 379 Y HN 0.185 nan 8.280 nan 0.000 0.459 380 F N 0.633 120.686 119.950 0.171 0.000 2.522 380 F HA 0.810 5.337 4.527 0.000 0.000 0.324 380 F C 0.180 176.030 175.800 0.083 0.000 1.077 380 F CA -0.886 57.160 58.000 0.077 0.000 0.944 380 F CB 2.197 41.195 39.000 -0.003 0.000 1.175 380 F HN 0.760 nan 8.300 nan 0.000 0.468 381 T N 0.769 115.462 114.554 0.231 0.000 2.886 381 T HA 0.407 4.757 4.350 0.000 0.000 0.330 381 T C -1.068 173.673 174.700 0.067 0.000 1.488 381 T CA -0.528 61.652 62.100 0.132 0.000 1.054 381 T CB 1.008 69.904 68.868 0.046 0.000 1.348 381 T HN 0.487 nan 8.240 nan 0.000 0.489 382 S N 2.255 117.995 115.700 0.067 0.000 2.576 382 S HA 0.242 4.712 4.470 0.000 0.000 0.276 382 S C 1.481 176.098 174.600 0.030 0.000 1.339 382 S CA -0.571 57.648 58.200 0.031 0.000 1.039 382 S CB 0.932 64.154 63.200 0.037 0.000 0.902 382 S HN 0.660 nan 8.310 nan 0.000 0.516 383 R N 1.135 121.640 120.500 0.008 0.000 2.115 383 R HA -0.027 4.313 4.340 0.000 0.000 0.230 383 R C 1.301 177.615 176.300 0.023 0.000 1.111 383 R CA 1.453 57.556 56.100 0.005 0.000 0.976 383 R CB -0.454 29.850 30.300 0.006 0.000 0.870 383 R HN 0.833 nan 8.270 nan 0.000 0.445 384 T N 0.000 114.570 114.554 0.026 0.000 3.816 384 T HA 0.000 4.350 4.350 0.000 0.000 0.228 384 T CA 0.000 62.118 62.100 0.029 0.000 1.349 384 T CB 0.000 68.881 68.868 0.022 0.000 0.612 384 T HN 0.000 nan 8.240 nan 0.000 0.658