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 1w8x_1_K DATA FIRST_RESID 5 DATA SEQUENCE QQLTPAQQAA LRNQQAMAAN LQARQIVLQQ SYPVIQQVET QTFDPANRSV DATA SEQUENCE FDVTPANVGI VKGFLVKVTA AITNNHATEA VALTDFGPAN LVQRVIYYDP DATA SEQUENCE DNQRHTETSG WHLHFVNTAK QGAPFLSSMV TDSPIKYGDV MNVIDAPATI DATA SEQUENCE AAGATGELTM YYWVPLAYSE TDLTGAVLAN VPQSKQRLKL EFANNNTAFA DATA SEQUENCE AVGANPLEAI YQGAGAADCE FEEISYTVYQ SYLDQLPVGQ NGYILPLIDL DATA SEQUENCE STLYNLENSA QAGLTPNVDF VVQYANLYRY LSTIAVFDNG GSFNAGTDIN DATA SEQUENCE YLSQRTANFS DTRKLDPKTW AAQTRRRIAT DFPKGVYYCD NRDKPIYTLQ DATA SEQUENCE YGNVGFVVNP KTVNQNARLL MGYEYFTSRT ELVN 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 5 Q HA 0.000 nan 4.340 nan 0.000 0.214 5 Q C 0.000 176.000 176.000 0.001 0.000 1.003 5 Q CA 0.000 55.803 55.803 0.001 0.000 1.022 5 Q CB 0.000 28.738 28.738 0.001 0.000 1.108 6 Q N 1.189 120.990 119.800 0.001 0.000 2.279 6 Q HA 0.361 4.701 4.340 0.000 0.000 0.256 6 Q C -0.988 175.013 176.000 0.001 0.000 0.937 6 Q CA -0.404 55.400 55.803 0.001 0.000 0.933 6 Q CB 0.697 29.436 28.738 0.001 0.000 1.189 6 Q HN 0.231 nan 8.270 nan 0.000 0.417 7 L N 3.012 124.236 121.223 0.001 0.000 2.282 7 L HA 0.203 4.543 4.340 0.000 0.000 0.287 7 L C 0.118 176.988 176.870 0.001 0.000 1.075 7 L CA 0.208 55.049 54.840 0.001 0.000 0.839 7 L CB 0.829 42.888 42.059 0.001 0.000 1.219 7 L HN 0.499 nan 8.230 nan 0.000 0.434 8 T N 5.776 120.331 114.554 0.001 0.000 2.782 8 T HA 0.153 4.503 4.350 0.000 0.000 0.298 8 T C -1.351 173.350 174.700 0.001 0.000 0.944 8 T CA -0.871 61.230 62.100 0.001 0.000 1.001 8 T CB 0.819 69.688 68.868 0.001 0.000 0.932 8 T HN 0.413 nan 8.240 nan 0.000 0.524 9 P HA -0.146 nan 4.420 nan 0.000 0.216 9 P C 1.375 178.676 177.300 0.002 0.000 1.150 9 P CA 0.891 63.991 63.100 0.001 0.000 0.837 9 P CB 0.244 31.945 31.700 0.001 0.000 0.786 10 A N 0.186 123.007 122.820 0.002 0.000 1.872 10 A HA -0.169 4.151 4.320 0.000 0.000 0.214 10 A C 2.414 179.999 177.584 0.003 0.000 1.187 10 A CA 1.290 53.328 52.037 0.002 0.000 0.614 10 A CB -1.312 17.689 19.000 0.001 0.000 0.826 10 A HN 0.164 nan 8.150 nan 0.000 0.442 11 Q N -0.392 119.409 119.800 0.002 0.000 2.084 11 Q HA -0.239 4.101 4.340 0.000 0.000 0.202 11 Q C 2.297 178.298 176.000 0.002 0.000 0.978 11 Q CA 1.762 57.567 55.803 0.002 0.000 0.844 11 Q CB -0.247 28.492 28.738 0.002 0.000 0.898 11 Q HN 0.769 nan 8.270 nan 0.000 0.426 12 Q N 0.253 120.054 119.800 0.002 0.000 2.046 12 Q HA -0.119 4.221 4.340 0.000 0.000 0.200 12 Q C 2.208 178.208 176.000 0.001 0.000 0.975 12 Q CA 1.256 57.060 55.803 0.001 0.000 0.836 12 Q CB -0.257 28.482 28.738 0.001 0.000 0.896 12 Q HN 0.377 nan 8.270 nan 0.000 0.428 13 A N 1.260 124.081 122.820 0.002 0.000 1.940 13 A HA -0.153 4.167 4.320 0.000 0.000 0.219 13 A C 2.290 179.875 177.584 0.002 0.000 1.176 13 A CA 1.659 53.698 52.037 0.002 0.000 0.631 13 A CB -0.725 18.277 19.000 0.004 0.000 0.814 13 A HN 0.403 nan 8.150 nan 0.000 0.446 14 A N -0.614 122.207 122.820 0.002 0.000 1.898 14 A HA 0.078 4.398 4.320 0.000 0.000 0.216 14 A C 1.976 179.560 177.584 -0.001 0.000 1.181 14 A CA 1.537 53.575 52.037 0.002 0.000 0.620 14 A CB -0.494 18.508 19.000 0.003 0.000 0.819 14 A HN 0.394 nan 8.150 nan 0.000 0.442 15 L N -0.195 121.028 121.223 -0.000 0.000 2.046 15 L HA -0.132 4.208 4.340 0.000 0.000 0.208 15 L C 2.576 179.444 176.870 -0.002 0.000 1.077 15 L CA 1.839 56.678 54.840 -0.001 0.000 0.747 15 L CB -0.736 41.323 42.059 -0.000 0.000 0.896 15 L HN 0.303 nan 8.230 nan 0.000 0.432 16 R N -0.507 119.992 120.500 -0.002 0.000 2.120 16 R HA -0.153 4.187 4.340 0.000 0.000 0.234 16 R C 2.037 178.334 176.300 -0.005 0.000 1.123 16 R CA 1.174 57.272 56.100 -0.003 0.000 0.975 16 R CB -0.534 29.765 30.300 -0.001 0.000 0.866 16 R HN 0.435 nan 8.270 nan 0.000 0.446 17 N N 1.072 119.769 118.700 -0.006 0.000 2.028 17 N HA -0.216 4.524 4.740 0.000 0.000 0.194 17 N C 1.674 177.176 175.510 -0.013 0.000 1.050 17 N CA 1.155 54.199 53.050 -0.011 0.000 0.848 17 N CB -0.538 37.943 38.487 -0.010 0.000 1.038 17 N HN 0.233 nan 8.380 nan 0.000 0.423 18 Q N 0.472 120.266 119.800 -0.010 0.000 2.197 18 Q HA -0.245 4.095 4.340 0.000 0.000 0.211 18 Q C 1.676 177.670 176.000 -0.011 0.000 0.993 18 Q CA 1.672 57.469 55.803 -0.010 0.000 0.883 18 Q CB -0.022 28.712 28.738 -0.006 0.000 0.916 18 Q HN 0.532 nan 8.270 nan 0.000 0.418 19 Q N -1.202 118.593 119.800 -0.009 0.000 2.187 19 Q HA -0.031 4.309 4.340 0.000 0.000 0.199 19 Q C 1.960 177.954 176.000 -0.010 0.000 0.957 19 Q CA 0.897 56.696 55.803 -0.008 0.000 0.857 19 Q CB 0.030 28.765 28.738 -0.005 0.000 0.929 19 Q HN 0.408 nan 8.270 nan 0.000 0.453 20 A N 0.833 123.646 122.820 -0.013 0.000 1.898 20 A HA -0.152 4.168 4.320 0.000 0.000 0.216 20 A C 2.054 179.623 177.584 -0.024 0.000 1.181 20 A CA 1.090 53.117 52.037 -0.017 0.000 0.620 20 A CB -0.296 18.693 19.000 -0.018 0.000 0.819 20 A HN 0.209 nan 8.150 nan 0.000 0.442 21 M N -0.309 119.275 119.600 -0.027 0.000 2.086 21 M HA -0.125 4.355 4.480 0.000 0.000 0.261 21 M C 2.530 178.813 176.300 -0.028 0.000 1.067 21 M CA 1.680 56.959 55.300 -0.034 0.000 1.116 21 M CB -1.463 31.117 32.600 -0.034 0.000 1.348 21 M HN 0.490 nan 8.290 nan 0.000 0.407 22 A N 0.084 122.892 122.820 -0.020 0.000 1.902 22 A HA 0.008 4.328 4.320 0.000 0.000 0.217 22 A C 2.418 179.994 177.584 -0.014 0.000 1.181 22 A CA 2.066 54.094 52.037 -0.015 0.000 0.623 22 A CB -0.888 18.106 19.000 -0.010 0.000 0.818 22 A HN 0.482 nan 8.150 nan 0.000 0.443 23 A N 0.294 123.107 122.820 -0.013 0.000 1.902 23 A HA -0.221 4.099 4.320 0.000 0.000 0.217 23 A C 1.964 179.540 177.584 -0.013 0.000 1.181 23 A CA 2.138 54.170 52.037 -0.010 0.000 0.623 23 A CB -0.797 18.199 19.000 -0.007 0.000 0.818 23 A HN 0.651 nan 8.150 nan 0.000 0.443 24 N N -0.290 118.398 118.700 -0.021 0.000 2.025 24 N HA -0.170 4.570 4.740 0.000 0.000 0.194 24 N C 1.602 177.095 175.510 -0.028 0.000 1.044 24 N CA 1.765 54.798 53.050 -0.029 0.000 0.851 24 N CB -0.368 38.092 38.487 -0.046 0.000 1.036 24 N HN 0.283 nan 8.380 nan 0.000 0.422 25 L N 1.250 122.456 121.223 -0.029 0.000 2.042 25 L HA -0.176 4.164 4.340 0.000 0.000 0.210 25 L C 2.347 179.208 176.870 -0.015 0.000 1.076 25 L CA 1.857 56.682 54.840 -0.024 0.000 0.749 25 L CB -1.203 40.842 42.059 -0.023 0.000 0.893 25 L HN 0.433 nan 8.230 nan 0.000 0.432 26 Q N -0.940 118.854 119.800 -0.011 0.000 2.084 26 Q HA -0.216 4.124 4.340 0.000 0.000 0.202 26 Q C 2.121 178.119 176.000 -0.003 0.000 0.978 26 Q CA 1.860 57.659 55.803 -0.006 0.000 0.844 26 Q CB -0.210 28.526 28.738 -0.003 0.000 0.898 26 Q HN 0.649 nan 8.270 nan 0.000 0.426 27 A N 1.333 124.150 122.820 -0.004 0.000 1.902 27 A HA -0.222 4.098 4.320 0.000 0.000 0.217 27 A C 2.140 179.721 177.584 -0.003 0.000 1.181 27 A CA 1.533 53.570 52.037 0.000 0.000 0.623 27 A CB -0.701 18.299 19.000 0.001 0.000 0.818 27 A HN 0.437 nan 8.150 nan 0.000 0.443 28 R N -0.315 120.178 120.500 -0.011 0.000 2.073 28 R HA -0.199 4.141 4.340 0.000 0.000 0.234 28 R C 2.347 178.641 176.300 -0.009 0.000 1.134 28 R CA 1.957 58.050 56.100 -0.013 0.000 0.952 28 R CB -0.393 29.895 30.300 -0.020 0.000 0.850 28 R HN 0.709 nan 8.270 nan 0.000 0.433 29 Q N 0.081 119.876 119.800 -0.008 0.000 2.096 29 Q HA -0.174 4.166 4.340 0.000 0.000 0.204 29 Q C 2.234 178.232 176.000 -0.003 0.000 0.982 29 Q CA 1.804 57.604 55.803 -0.006 0.000 0.850 29 Q CB -0.131 28.605 28.738 -0.005 0.000 0.901 29 Q HN 0.456 nan 8.270 nan 0.000 0.422 30 I N -0.183 120.387 120.570 0.001 0.000 2.252 30 I HA -0.234 3.937 4.170 0.000 0.000 0.245 30 I C 2.209 178.329 176.117 0.005 0.000 1.102 30 I CA 0.680 61.983 61.300 0.005 0.000 1.385 30 I CB -0.177 37.830 38.000 0.010 0.000 1.064 30 I HN 0.040 nan 8.210 nan 0.000 0.414 31 V N 1.195 121.109 119.914 0.001 0.000 2.287 31 V HA -0.289 3.831 4.120 0.000 0.000 0.248 31 V C 2.392 178.481 176.094 -0.007 0.000 1.053 31 V CA 1.797 64.095 62.300 -0.004 0.000 1.027 31 V CB -0.437 31.380 31.823 -0.010 0.000 0.646 31 V HN 0.362 nan 8.190 nan 0.000 0.447 32 L N -0.591 120.626 121.223 -0.011 0.000 2.083 32 L HA -0.229 4.111 4.340 0.000 0.000 0.209 32 L C 2.661 179.524 176.870 -0.012 0.000 1.083 32 L CA 1.636 56.465 54.840 -0.018 0.000 0.752 32 L CB -0.575 41.473 42.059 -0.019 0.000 0.899 32 L HN 0.415 nan 8.230 nan 0.000 0.433 33 Q N -0.972 118.826 119.800 -0.003 0.000 2.187 33 Q HA -0.133 4.207 4.340 0.000 0.000 0.199 33 Q C 2.165 178.174 176.000 0.014 0.000 0.957 33 Q CA 0.801 56.606 55.803 0.004 0.000 0.857 33 Q CB 0.088 28.829 28.738 0.004 0.000 0.929 33 Q HN 0.522 nan 8.270 nan 0.000 0.453 34 Q N 0.695 120.505 119.800 0.016 0.000 2.063 34 Q HA 0.021 4.361 4.340 0.000 0.000 0.194 34 Q C 1.464 177.486 176.000 0.038 0.000 0.974 34 Q CA 0.741 56.560 55.803 0.027 0.000 0.827 34 Q CB -0.454 28.299 28.738 0.025 0.000 0.902 34 Q HN 0.286 nan 8.270 nan 0.000 0.462 35 S N 0.041 115.765 115.700 0.040 0.000 2.572 35 S HA 0.035 4.505 4.470 0.000 0.000 0.262 35 S C -0.381 174.282 174.600 0.104 0.000 1.375 35 S CA -0.334 57.899 58.200 0.055 0.000 0.996 35 S CB 0.269 63.477 63.200 0.013 0.000 0.892 35 S HN 0.260 nan 8.310 nan 0.000 0.562 36 Y N 1.862 122.144 120.300 -0.030 0.000 2.350 36 Y HA 0.514 5.064 4.550 0.000 0.000 0.338 36 Y C -2.480 173.370 175.900 -0.084 0.000 0.961 36 Y CA -2.344 55.728 58.100 -0.046 0.000 1.100 36 Y CB 1.907 40.344 38.460 -0.037 0.000 1.179 36 Y HN 0.565 nan 8.280 nan 0.000 0.454 37 P HA 0.197 nan 4.420 nan 0.000 0.271 37 P C -1.266 175.805 177.300 -0.382 0.000 1.216 37 P CA 0.128 62.977 63.100 -0.418 0.000 0.776 37 P CB 1.948 33.398 31.700 -0.417 0.000 0.881 38 V N 4.356 124.011 119.914 -0.431 0.000 2.841 38 V HA 0.478 4.598 4.120 0.000 0.000 0.310 38 V C -0.045 175.808 176.094 -0.402 0.000 1.090 38 V CA -0.738 61.304 62.300 -0.430 0.000 0.930 38 V CB 2.473 33.876 31.823 -0.701 0.000 1.014 38 V HN 0.535 nan 8.190 nan 0.000 0.425 39 I N 4.186 124.669 120.570 -0.144 0.000 2.478 39 I HA 0.638 4.808 4.170 0.000 0.000 0.287 39 I C -0.846 175.372 176.117 0.168 0.000 1.042 39 I CA -0.096 61.221 61.300 0.028 0.000 1.067 39 I CB 1.588 39.608 38.000 0.033 0.000 1.233 39 I HN 0.933 nan 8.210 nan 0.000 0.431 40 Q N 5.770 125.760 119.800 0.317 0.000 2.379 40 Q HA 0.386 4.726 4.340 0.000 0.000 0.278 40 Q C -1.373 174.853 176.000 0.376 0.000 1.068 40 Q CA -0.939 55.081 55.803 0.363 0.000 0.816 40 Q CB 1.936 30.856 28.738 0.303 0.000 1.387 40 Q HN 0.673 nan 8.270 nan 0.000 0.413 41 Q N 1.199 121.146 119.800 0.244 0.000 2.330 41 Q HA 0.106 4.446 4.340 0.000 0.000 0.279 41 Q C -0.558 175.445 176.000 0.005 0.000 1.024 41 Q CA 0.130 55.848 55.803 -0.141 0.000 0.900 41 Q CB 1.089 29.674 28.738 -0.256 0.000 1.221 41 Q HN 0.707 nan 8.270 nan 0.000 0.396 42 V N 2.958 122.869 119.914 -0.004 0.000 2.908 42 V HA 0.191 4.311 4.120 0.000 0.000 0.240 42 V C 0.183 176.296 176.094 0.031 0.000 1.117 42 V CA 0.959 63.297 62.300 0.064 0.000 1.133 42 V CB 0.425 32.326 31.823 0.130 0.000 0.857 42 V HN 0.926 nan 8.190 nan 0.000 0.478 43 E N -1.068 119.137 120.200 0.008 0.000 2.388 43 E HA 0.407 4.757 4.350 0.000 0.000 0.282 43 E C -1.652 174.926 176.600 -0.037 0.000 1.026 43 E CA -0.344 56.068 56.400 0.019 0.000 0.820 43 E CB 2.221 31.986 29.700 0.109 0.000 1.226 43 E HN 0.158 nan 8.360 nan 0.000 0.432 44 T N 2.567 117.031 114.554 -0.150 0.000 2.912 44 T HA 0.495 4.845 4.350 0.000 0.000 0.299 44 T C -1.295 173.125 174.700 -0.467 0.000 1.052 44 T CA -0.626 61.283 62.100 -0.319 0.000 0.996 44 T CB 1.748 70.493 68.868 -0.206 0.000 1.070 44 T HN 0.458 nan 8.240 nan 0.000 0.465 45 Q N 0.784 120.091 119.800 -0.822 0.000 2.353 45 Q HA 0.582 4.922 4.340 0.000 0.000 0.275 45 Q C -1.663 174.060 176.000 -0.463 0.000 1.029 45 Q CA -0.604 54.835 55.803 -0.608 0.000 0.848 45 Q CB 2.143 30.474 28.738 -0.679 0.000 1.390 45 Q HN 0.646 nan 8.270 nan 0.000 0.401 46 T N 3.603 118.037 114.554 -0.199 0.000 2.824 46 T HA 0.773 5.123 4.350 0.000 0.000 0.282 46 T C -1.223 173.477 174.700 -0.001 0.000 0.993 46 T CA -0.371 61.623 62.100 -0.176 0.000 0.967 46 T CB 0.363 69.136 68.868 -0.158 0.000 0.960 46 T HN 0.458 nan 8.240 nan 0.000 0.441 47 F N -0.209 119.632 119.950 -0.182 0.000 2.779 47 F HA 0.732 5.259 4.527 0.000 0.000 0.316 47 F C -1.602 174.164 175.800 -0.057 0.000 1.164 47 F CA -1.317 56.642 58.000 -0.068 0.000 0.924 47 F CB 1.146 40.169 39.000 0.038 0.000 1.348 47 F HN 0.301 nan 8.300 nan 0.000 0.467 48 D N 2.271 122.751 120.400 0.135 0.000 2.349 48 D HA 0.367 5.007 4.640 0.000 0.000 0.232 48 D C -1.897 174.556 176.300 0.255 0.000 1.071 48 D CA -2.615 51.420 54.000 0.059 0.000 0.832 48 D CB 2.248 43.102 40.800 0.090 0.000 1.086 48 D HN 0.323 nan 8.370 nan 0.000 0.504 49 P HA -0.075 nan 4.420 nan 0.000 0.228 49 P C 0.879 178.301 177.300 0.203 0.000 1.151 49 P CA 0.408 63.672 63.100 0.274 0.000 0.770 49 P CB 0.263 31.981 31.700 0.030 0.000 0.786 50 A N -0.084 122.843 122.820 0.179 0.000 2.066 50 A HA -0.110 4.210 4.320 0.000 0.000 0.218 50 A C 2.067 179.723 177.584 0.121 0.000 1.157 50 A CA 1.136 53.264 52.037 0.151 0.000 0.670 50 A CB -0.737 18.348 19.000 0.142 0.000 0.804 50 A HN 0.144 nan 8.150 nan 0.000 0.453 51 N N -1.017 117.766 118.700 0.138 0.000 2.349 51 N HA 0.081 4.821 4.740 0.000 0.000 0.180 51 N C 0.752 176.302 175.510 0.066 0.000 1.024 51 N CA 0.655 53.766 53.050 0.102 0.000 0.869 51 N CB 0.114 38.673 38.487 0.119 0.000 1.022 51 N HN 0.518 nan 8.380 nan 0.000 0.433 52 R N -0.171 120.390 120.500 0.100 0.000 2.561 52 R HA 0.230 4.570 4.340 0.000 0.000 0.266 52 R C -0.686 175.613 176.300 -0.002 0.000 1.091 52 R CA -0.044 56.021 56.100 -0.058 0.000 0.927 52 R CB 0.885 31.043 30.300 -0.237 0.000 1.240 52 R HN 0.098 nan 8.270 nan 0.000 0.449 53 S N 1.078 116.749 115.700 -0.048 0.000 2.733 53 S HA 0.209 4.679 4.470 0.000 0.000 0.247 53 S C -0.232 174.457 174.600 0.148 0.000 1.043 53 S CA -0.234 58.067 58.200 0.169 0.000 1.066 53 S CB 0.828 64.152 63.200 0.207 0.000 1.045 53 S HN 0.164 nan 8.310 nan 0.000 0.586 54 V N 2.708 122.495 119.914 -0.212 0.000 2.417 54 V HA 0.644 4.764 4.120 0.000 0.000 0.291 54 V C -1.342 174.447 176.094 -0.508 0.000 1.024 54 V CA -0.555 61.634 62.300 -0.185 0.000 0.861 54 V CB 0.973 32.696 31.823 -0.167 0.000 0.985 54 V HN 0.405 nan 8.190 nan 0.000 0.436 55 F N 2.083 121.971 119.950 -0.103 0.000 2.556 55 F HA 0.473 5.000 4.527 0.000 0.000 0.314 55 F C -0.068 175.652 175.800 -0.133 0.000 1.106 55 F CA -0.841 57.097 58.000 -0.104 0.000 0.911 55 F CB 1.915 40.879 39.000 -0.060 0.000 1.190 55 F HN 0.385 nan 8.300 nan 0.000 0.448 56 D N 3.168 123.588 120.400 0.033 0.000 2.427 56 D HA 0.360 5.000 4.640 0.000 0.000 0.226 56 D C -0.965 175.336 176.300 0.001 0.000 1.076 56 D CA -0.067 53.916 54.000 -0.028 0.000 0.849 56 D CB 1.424 42.185 40.800 -0.066 0.000 1.052 56 D HN 0.198 nan 8.370 nan 0.000 0.515 57 V N 3.304 123.192 119.914 -0.043 0.000 2.546 57 V HA 0.295 4.415 4.120 0.000 0.000 0.284 57 V C 0.795 176.849 176.094 -0.068 0.000 1.050 57 V CA -0.334 61.947 62.300 -0.033 0.000 0.981 57 V CB 1.670 33.437 31.823 -0.094 0.000 0.990 57 V HN 0.503 nan 8.190 nan 0.000 0.474 58 T N 6.615 121.153 114.554 -0.026 0.000 2.929 58 T HA 0.366 4.716 4.350 0.000 0.000 0.331 58 T C -2.323 172.380 174.700 0.005 0.000 1.120 58 T CA -0.862 61.222 62.100 -0.027 0.000 0.973 58 T CB 0.947 69.807 68.868 -0.013 0.000 1.036 58 T HN 0.493 nan 8.240 nan 0.000 0.502 59 P HA 0.324 nan 4.420 nan 0.000 0.269 59 P C -0.526 176.830 177.300 0.094 0.000 1.215 59 P CA -0.450 62.728 63.100 0.129 0.000 0.780 59 P CB 0.455 32.326 31.700 0.284 0.000 0.898 60 A N 2.273 125.143 122.820 0.085 0.000 2.388 60 A HA 0.220 4.540 4.320 0.000 0.000 0.257 60 A C 0.138 177.702 177.584 -0.032 0.000 1.095 60 A CA -0.294 51.748 52.037 0.008 0.000 0.791 60 A CB -0.271 18.713 19.000 -0.025 0.000 1.029 60 A HN 0.470 nan 8.150 nan 0.000 0.489 61 N N 1.209 119.886 118.700 -0.037 0.000 2.602 61 N HA 0.427 5.167 4.740 0.000 0.000 0.238 61 N C -1.245 174.206 175.510 -0.098 0.000 1.084 61 N CA 0.171 53.196 53.050 -0.042 0.000 0.952 61 N CB 0.901 39.383 38.487 -0.007 0.000 1.244 61 N HN 0.307 nan 8.380 nan 0.000 0.512 62 V N 0.321 120.116 119.914 -0.199 0.000 2.711 62 V HA 0.623 4.743 4.120 0.000 0.000 0.304 62 V C 0.831 176.785 176.094 -0.234 0.000 1.097 62 V CA -0.659 61.484 62.300 -0.261 0.000 0.906 62 V CB 1.329 32.865 31.823 -0.480 0.000 1.015 62 V HN 0.783 nan 8.190 nan 0.000 0.427 63 G N 4.908 113.658 108.800 -0.083 0.000 2.582 63 G HA2 -0.266 3.694 3.960 0.000 0.000 0.300 63 G HA3 -0.266 3.694 3.960 0.000 0.000 0.300 63 G C -0.119 174.771 174.900 -0.016 0.000 1.300 63 G CA 0.485 45.566 45.100 -0.031 0.000 0.959 63 G HN 0.842 nan 8.290 nan 0.000 0.548 64 I N 0.656 121.239 120.570 0.023 0.000 2.325 64 I HA 0.353 4.523 4.170 0.000 0.000 0.291 64 I C 0.456 176.608 176.117 0.058 0.000 1.019 64 I CA -0.638 60.675 61.300 0.023 0.000 1.302 64 I CB 1.460 39.464 38.000 0.006 0.000 1.401 64 I HN 0.301 nan 8.210 nan 0.000 0.485 65 V N 7.600 127.521 119.914 0.012 0.000 2.432 65 V HA 0.170 4.290 4.120 0.000 0.000 0.275 65 V C 0.812 176.843 176.094 -0.106 0.000 1.043 65 V CA -0.301 61.970 62.300 -0.048 0.000 0.925 65 V CB 1.222 32.978 31.823 -0.111 0.000 0.985 65 V HN 0.743 nan 8.190 nan 0.000 0.466 66 K N 2.795 123.131 120.400 -0.105 0.000 2.308 66 K HA 0.483 4.803 4.320 0.000 0.000 0.197 66 K C 0.803 177.300 176.600 -0.171 0.000 1.049 66 K CA 0.708 56.972 56.287 -0.038 0.000 0.991 66 K CB 0.663 33.228 32.500 0.108 0.000 0.836 66 K HN 0.934 nan 8.250 nan 0.000 0.500 67 G N -0.171 108.298 108.800 -0.551 0.000 2.315 67 G HA2 0.343 4.303 3.960 0.000 0.000 0.294 67 G HA3 0.343 4.303 3.960 0.000 0.000 0.294 67 G C -1.951 172.068 174.900 -1.467 0.000 1.300 67 G CA -1.062 43.357 45.100 -1.136 0.000 0.843 67 G HN -0.012 nan 8.290 nan 0.000 0.527 68 F N -0.515 118.846 119.950 -0.980 0.000 2.547 68 F HA 0.673 5.200 4.527 0.000 0.000 0.316 68 F C -0.219 175.470 175.800 -0.184 0.000 1.121 68 F CA -0.849 56.920 58.000 -0.383 0.000 0.911 68 F CB 2.355 41.228 39.000 -0.211 0.000 1.179 68 F HN 0.422 nan 8.300 nan 0.000 0.443 69 L N 4.367 125.861 121.223 0.452 0.000 2.272 69 L HA 0.720 5.060 4.340 0.000 0.000 0.289 69 L C -1.051 176.156 176.870 0.562 0.000 1.032 69 L CA -0.516 54.715 54.840 0.652 0.000 0.810 69 L CB 1.149 43.627 42.059 0.699 0.000 1.205 69 L HN 0.409 nan 8.230 nan 0.000 0.422 70 V N 5.637 125.844 119.914 0.487 0.000 2.357 70 V HA 0.392 4.512 4.120 0.000 0.000 0.284 70 V C 0.055 176.311 176.094 0.271 0.000 1.018 70 V CA -0.821 61.698 62.300 0.365 0.000 0.841 70 V CB 1.173 33.146 31.823 0.251 0.000 0.991 70 V HN 0.722 nan 8.190 nan 0.000 0.437 71 K N 4.286 124.756 120.400 0.117 0.000 2.201 71 K HA 0.677 4.997 4.320 0.000 0.000 0.278 71 K C -1.329 175.238 176.600 -0.055 0.000 1.027 71 K CA -0.343 55.726 56.287 -0.363 0.000 0.909 71 K CB 1.487 33.840 32.500 -0.244 0.000 1.062 71 K HN 0.498 nan 8.250 nan 0.000 0.465 72 V N 3.665 123.531 119.914 -0.081 0.000 2.577 72 V HA 0.335 4.455 4.120 0.000 0.000 0.303 72 V C -0.290 175.820 176.094 0.027 0.000 1.042 72 V CA -0.826 61.539 62.300 0.108 0.000 0.872 72 V CB 1.644 33.660 31.823 0.323 0.000 0.998 72 V HN 1.022 nan 8.190 nan 0.000 0.423 73 T N 1.373 115.929 114.554 0.003 0.000 2.924 73 T HA 0.977 5.327 4.350 0.000 0.000 0.291 73 T C -0.467 174.232 174.700 -0.003 0.000 1.045 73 T CA -0.448 61.656 62.100 0.007 0.000 1.015 73 T CB 2.366 71.228 68.868 -0.010 0.000 1.103 73 T HN 1.450 nan 8.240 nan 0.000 0.496 74 A N 0.365 123.219 122.820 0.057 0.000 2.612 74 A HA 0.898 5.218 4.320 0.000 0.000 0.293 74 A C -1.109 176.553 177.584 0.130 0.000 1.075 74 A CA -0.731 51.368 52.037 0.103 0.000 0.680 74 A CB 1.097 20.263 19.000 0.277 0.000 1.279 74 A HN 1.733 nan 8.150 nan 0.000 0.411 75 A N 0.994 123.899 122.820 0.142 0.000 2.330 75 A HA 0.798 5.118 4.320 0.000 0.000 0.313 75 A C -0.907 176.751 177.584 0.123 0.000 1.124 75 A CA -0.294 51.801 52.037 0.097 0.000 0.774 75 A CB 0.517 19.544 19.000 0.045 0.000 1.198 75 A HN 0.797 nan 8.150 nan 0.000 0.465 76 I N 1.590 122.182 120.570 0.037 0.000 2.545 76 I HA 0.428 4.598 4.170 0.000 0.000 0.292 76 I C -0.327 175.711 176.117 -0.132 0.000 1.040 76 I CA -0.291 60.973 61.300 -0.060 0.000 1.068 76 I CB 2.731 40.668 38.000 -0.105 0.000 1.251 76 I HN 0.577 nan 8.210 nan 0.000 0.424 77 T N 4.000 118.455 114.554 -0.165 0.000 2.807 77 T HA 0.273 4.623 4.350 0.000 0.000 0.279 77 T C -0.396 174.150 174.700 -0.257 0.000 0.993 77 T CA -0.602 61.396 62.100 -0.171 0.000 0.970 77 T CB 1.148 69.956 68.868 -0.101 0.000 0.950 77 T HN 0.417 nan 8.240 nan 0.000 0.441 78 N N 2.766 121.326 118.700 -0.234 0.000 2.485 78 N HA 0.188 4.928 4.740 0.000 0.000 0.243 78 N C -0.010 175.419 175.510 -0.135 0.000 0.987 78 N CA -0.517 52.391 53.050 -0.237 0.000 0.940 78 N CB 0.403 38.755 38.487 -0.224 0.000 1.122 78 N HN 0.369 nan 8.380 nan 0.000 0.509 79 N N 1.510 120.139 118.700 -0.119 0.000 2.276 79 N HA -0.040 4.700 4.740 0.000 0.000 0.212 79 N C -0.317 175.163 175.510 -0.050 0.000 1.127 79 N CA -0.111 52.893 53.050 -0.077 0.000 0.834 79 N CB -0.188 38.251 38.487 -0.079 0.000 1.014 79 N HN 0.654 nan 8.380 nan 0.000 0.491 80 H N 0.328 119.332 119.070 -0.109 0.000 2.871 80 H HA 0.193 4.749 4.556 0.000 0.000 0.355 80 H C 1.325 176.615 175.328 -0.063 0.000 1.092 80 H CA 0.391 56.390 56.048 -0.082 0.000 1.420 80 H CB 1.092 30.804 29.762 -0.084 0.000 1.400 80 H HN 0.132 nan 8.280 nan 0.000 0.604 81 A N 2.578 125.190 122.820 -0.346 0.000 1.969 81 A HA -0.124 4.196 4.320 0.000 0.000 0.218 81 A C 1.866 179.464 177.584 0.023 0.000 1.169 81 A CA 2.164 54.114 52.037 -0.146 0.000 0.635 81 A CB -0.451 18.427 19.000 -0.203 0.000 0.810 81 A HN 0.889 nan 8.150 nan 0.000 0.445 82 T N -5.198 109.498 114.554 0.236 0.000 3.074 82 T HA 0.178 4.528 4.350 0.000 0.000 0.258 82 T C 0.157 174.937 174.700 0.134 0.000 0.891 82 T CA -0.262 61.939 62.100 0.168 0.000 0.867 82 T CB 0.118 69.056 68.868 0.116 0.000 1.261 82 T HN 0.199 nan 8.240 nan 0.000 0.537 83 E N 1.740 122.027 120.200 0.144 0.000 2.242 83 E HA 0.744 5.094 4.350 0.000 0.000 0.275 83 E C -0.186 176.327 176.600 -0.145 0.000 1.002 83 E CA -0.420 55.890 56.400 -0.149 0.000 0.841 83 E CB 1.938 31.366 29.700 -0.452 0.000 1.109 83 E HN 0.538 nan 8.360 nan 0.000 0.394 84 A N 1.687 124.443 122.820 -0.106 0.000 2.239 84 A HA 0.683 5.003 4.320 0.000 0.000 0.303 84 A C -0.110 177.420 177.584 -0.088 0.000 1.114 84 A CA -0.545 51.440 52.037 -0.087 0.000 0.871 84 A CB 0.741 19.714 19.000 -0.046 0.000 1.201 84 A HN 0.400 nan 8.150 nan 0.000 0.506 85 V N -4.014 115.865 119.914 -0.058 0.000 3.007 85 V HA 0.936 5.056 4.120 0.000 0.000 0.311 85 V C -0.223 175.956 176.094 0.142 0.000 1.120 85 V CA -0.333 61.982 62.300 0.024 0.000 0.980 85 V CB 1.100 32.934 31.823 0.019 0.000 1.033 85 V HN 1.855 nan 8.190 nan 0.000 0.429 86 A N 2.763 125.721 122.820 0.229 0.000 2.413 86 A HA 0.856 5.176 4.320 0.000 0.000 0.307 86 A C -0.550 177.158 177.584 0.206 0.000 1.087 86 A CA -0.978 51.203 52.037 0.240 0.000 0.750 86 A CB 1.456 20.515 19.000 0.099 0.000 1.296 86 A HN 1.082 nan 8.150 nan 0.000 0.423 87 L N 1.837 123.078 121.223 0.030 0.000 2.514 87 L HA 0.152 4.492 4.340 0.000 0.000 0.280 87 L C 1.488 178.261 176.870 -0.161 0.000 1.223 87 L CA 0.102 54.761 54.840 -0.301 0.000 0.864 87 L CB 0.511 42.424 42.059 -0.244 0.000 1.118 87 L HN 0.997 nan 8.230 nan 0.000 0.494 88 T N -1.998 112.433 114.554 -0.206 0.000 2.770 88 T HA 0.090 4.440 4.350 0.000 0.000 0.281 88 T C 0.741 175.359 174.700 -0.137 0.000 0.981 88 T CA -0.791 61.204 62.100 -0.174 0.000 0.955 88 T CB 0.792 69.522 68.868 -0.230 0.000 1.060 88 T HN 0.503 nan 8.240 nan 0.000 0.531 89 D N -0.239 120.053 120.400 -0.180 0.000 2.178 89 D HA -0.011 4.629 4.640 0.000 0.000 0.201 89 D C 1.524 177.980 176.300 0.261 0.000 0.980 89 D CA 1.042 55.032 54.000 -0.017 0.000 0.842 89 D CB -0.222 40.523 40.800 -0.092 0.000 0.948 89 D HN 0.469 nan 8.370 nan 0.000 0.472 90 F N 0.203 120.090 119.950 -0.105 0.000 2.473 90 F HA 0.241 4.768 4.527 0.000 0.000 0.294 90 F C 2.201 177.954 175.800 -0.079 0.000 1.103 90 F CA 0.429 58.404 58.000 -0.041 0.000 1.442 90 F CB -0.949 38.003 39.000 -0.080 0.000 1.097 90 F HN -0.020 nan 8.300 nan 0.000 0.547 91 G N 2.646 111.472 108.800 0.043 0.000 2.685 91 G HA2 -0.341 3.619 3.960 0.000 0.000 0.329 91 G HA3 -0.341 3.619 3.960 0.000 0.000 0.329 91 G C -1.105 173.769 174.900 -0.045 0.000 1.271 91 G CA 0.583 45.624 45.100 -0.098 0.000 1.003 91 G HN 0.211 nan 8.290 nan 0.000 0.549 92 P HA 0.043 nan 4.420 nan 0.000 0.225 92 P C 1.665 178.975 177.300 0.018 0.000 1.148 92 P CA 2.323 65.429 63.100 0.010 0.000 0.779 92 P CB -0.381 31.317 31.700 -0.002 0.000 0.780 93 A N 0.183 122.971 122.820 -0.052 0.000 2.121 93 A HA -0.116 4.204 4.320 0.000 0.000 0.218 93 A C 1.876 179.592 177.584 0.220 0.000 1.154 93 A CA 1.115 53.119 52.037 -0.055 0.000 0.679 93 A CB -1.036 17.826 19.000 -0.230 0.000 0.795 93 A HN 0.128 nan 8.150 nan 0.000 0.458 94 N N -0.363 118.465 118.700 0.212 0.000 2.314 94 N HA 0.175 4.915 4.740 0.000 0.000 0.200 94 N C 1.099 176.750 175.510 0.234 0.000 1.135 94 N CA 0.099 53.296 53.050 0.246 0.000 0.835 94 N CB 0.030 38.646 38.487 0.214 0.000 0.989 94 N HN 0.482 nan 8.380 nan 0.000 0.478 95 L N -0.304 121.090 121.223 0.284 0.000 2.141 95 L HA -0.011 4.329 4.340 0.000 0.000 0.209 95 L C 0.327 177.373 176.870 0.294 0.000 1.094 95 L CA 0.802 55.841 54.840 0.331 0.000 0.763 95 L CB 0.195 42.471 42.059 0.362 0.000 0.908 95 L HN -0.116 nan 8.230 nan 0.000 0.437 96 V N -0.000 120.010 119.914 0.160 0.000 2.370 96 V HA 0.121 4.241 4.120 0.000 0.000 0.283 96 V C 0.556 176.555 176.094 -0.158 0.000 1.023 96 V CA -0.526 61.643 62.300 -0.218 0.000 0.857 96 V CB 1.679 33.068 31.823 -0.724 0.000 0.985 96 V HN 0.183 nan 8.190 nan 0.000 0.443 97 Q N 3.570 123.289 119.800 -0.135 0.000 2.123 97 Q HA 0.200 4.540 4.340 0.000 0.000 0.196 97 Q C 0.451 176.359 176.000 -0.154 0.000 0.958 97 Q CA 1.017 56.783 55.803 -0.062 0.000 0.841 97 Q CB 0.441 29.179 28.738 -0.000 0.000 0.915 97 Q HN 0.613 nan 8.270 nan 0.000 0.455 98 R N -0.758 119.600 120.500 -0.236 0.000 2.707 98 R HA 0.617 4.957 4.340 0.000 0.000 0.272 98 R C -1.399 174.708 176.300 -0.321 0.000 1.011 98 R CA -0.483 55.467 56.100 -0.249 0.000 0.893 98 R CB 2.374 32.578 30.300 -0.161 0.000 1.233 98 R HN -0.181 nan 8.270 nan 0.000 0.464 99 V N 3.214 122.947 119.914 -0.302 0.000 2.686 99 V HA 0.578 4.698 4.120 0.000 0.000 0.306 99 V C -1.031 174.930 176.094 -0.222 0.000 1.065 99 V CA -0.741 61.376 62.300 -0.305 0.000 0.894 99 V CB 2.086 33.696 31.823 -0.355 0.000 1.004 99 V HN 0.534 nan 8.190 nan 0.000 0.424 100 I N 4.681 125.140 120.570 -0.186 0.000 2.569 100 I HA 0.492 4.662 4.170 0.000 0.000 0.290 100 I C -1.164 174.869 176.117 -0.140 0.000 1.088 100 I CA -0.524 60.670 61.300 -0.176 0.000 1.047 100 I CB 1.975 39.885 38.000 -0.149 0.000 1.237 100 I HN 0.638 nan 8.210 nan 0.000 0.421 101 Y N 6.094 126.209 120.300 -0.309 0.000 2.393 101 Y HA 0.715 5.265 4.550 0.000 0.000 0.341 101 Y C -1.735 173.993 175.900 -0.288 0.000 0.988 101 Y CA -0.850 57.107 58.100 -0.239 0.000 1.078 101 Y CB 1.350 39.679 38.460 -0.218 0.000 1.203 101 Y HN 0.464 nan 8.280 nan 0.000 0.453 102 Y N 4.121 123.862 120.300 -0.930 0.000 2.425 102 Y HA 0.305 4.855 4.550 0.000 0.000 0.344 102 Y C -0.251 175.082 175.900 -0.945 0.000 0.969 102 Y CA -1.176 56.562 58.100 -0.602 0.000 1.052 102 Y CB 1.317 39.584 38.460 -0.322 0.000 1.215 102 Y HN 0.716 nan 8.280 nan 0.000 0.451 103 D N 2.285 122.536 120.400 -0.248 0.000 2.478 103 D HA 0.251 4.891 4.640 0.000 0.000 0.269 103 D C -2.221 174.071 176.300 -0.013 0.000 1.232 103 D CA -2.252 51.698 54.000 -0.082 0.000 1.059 103 D CB 0.269 41.205 40.800 0.228 0.000 1.104 103 D HN 0.160 nan 8.370 nan 0.000 0.566 104 P HA -0.071 nan 4.420 nan 0.000 0.221 104 P C 0.078 177.395 177.300 0.028 0.000 1.145 104 P CA 1.078 64.193 63.100 0.026 0.000 0.795 104 P CB 0.096 31.823 31.700 0.046 0.000 0.775 105 D N -2.004 118.431 120.400 0.058 0.000 2.328 105 D HA 0.035 4.675 4.640 0.000 0.000 0.221 105 D C 0.389 176.721 176.300 0.054 0.000 1.072 105 D CA 0.100 54.132 54.000 0.053 0.000 0.850 105 D CB -0.675 40.167 40.800 0.069 0.000 0.922 105 D HN 0.004 nan 8.370 nan 0.000 0.516 106 N N 1.095 119.827 118.700 0.053 0.000 2.741 106 N HA -0.228 4.512 4.740 0.000 0.000 0.250 106 N C -0.322 175.304 175.510 0.192 0.000 1.115 106 N CA 0.455 53.550 53.050 0.075 0.000 0.724 106 N CB -0.909 37.571 38.487 -0.012 0.000 1.090 106 N HN 0.165 nan 8.380 nan 0.000 0.558 107 Q N 1.049 120.959 119.800 0.182 0.000 2.279 107 Q HA 0.299 4.639 4.340 0.000 0.000 0.256 107 Q C -0.123 176.006 176.000 0.214 0.000 0.937 107 Q CA -0.285 55.620 55.803 0.171 0.000 0.933 107 Q CB 0.749 29.562 28.738 0.125 0.000 1.189 107 Q HN 0.300 nan 8.270 nan 0.000 0.417 108 R N 3.957 124.507 120.500 0.082 0.000 2.438 108 R HA 0.190 4.530 4.340 0.000 0.000 0.287 108 R C -0.090 176.213 176.300 0.004 0.000 1.077 108 R CA 0.069 56.075 56.100 -0.156 0.000 1.034 108 R CB 0.422 30.537 30.300 -0.310 0.000 0.993 108 R HN 0.884 nan 8.270 nan 0.000 0.459 109 H N 0.903 119.912 119.070 -0.102 0.000 4.873 109 H HA 0.147 4.703 4.556 0.000 0.000 0.150 109 H C 0.059 175.292 175.328 -0.158 0.000 1.395 109 H CA -0.459 55.556 56.048 -0.054 0.000 0.838 109 H CB 0.145 29.951 29.762 0.074 0.000 1.471 109 H HN 0.435 nan 8.280 nan 0.000 0.374 110 T N 1.379 115.923 114.554 -0.017 0.000 2.940 110 T HA 0.086 4.436 4.350 0.000 0.000 0.309 110 T C 0.086 174.699 174.700 -0.146 0.000 1.056 110 T CA 0.528 62.535 62.100 -0.155 0.000 1.137 110 T CB 0.310 69.047 68.868 -0.219 0.000 0.976 110 T HN 0.419 nan 8.240 nan 0.000 0.547 111 E N 1.773 121.890 120.200 -0.137 0.000 2.542 111 E HA 0.439 4.789 4.350 0.000 0.000 0.298 111 E C -0.869 175.669 176.600 -0.103 0.000 0.980 111 E CA -0.493 55.829 56.400 -0.131 0.000 0.792 111 E CB 1.031 30.664 29.700 -0.113 0.000 1.463 111 E HN 0.584 nan 8.360 nan 0.000 0.389 112 T N 1.158 115.623 114.554 -0.149 0.000 2.665 112 T HA 0.469 4.819 4.350 0.000 0.000 0.303 112 T C -0.990 173.553 174.700 -0.263 0.000 1.334 112 T CA -0.157 61.847 62.100 -0.159 0.000 1.011 112 T CB 1.011 69.840 68.868 -0.065 0.000 1.573 112 T HN 0.458 nan 8.240 nan 0.000 0.492 113 S N 0.014 115.475 115.700 -0.398 0.000 2.617 113 S HA 0.485 4.955 4.470 0.000 0.000 0.269 113 S C 1.637 175.941 174.600 -0.493 0.000 1.292 113 S CA 0.046 57.938 58.200 -0.513 0.000 1.010 113 S CB 0.878 63.513 63.200 -0.942 0.000 0.944 113 S HN 1.078 nan 8.310 nan 0.000 0.536 114 G N 1.212 109.800 108.800 -0.354 0.000 2.418 114 G HA2 -0.186 3.774 3.960 0.000 0.000 0.217 114 G HA3 -0.186 3.774 3.960 0.000 0.000 0.217 114 G C 1.325 176.207 174.900 -0.031 0.000 1.158 114 G CA 0.801 45.760 45.100 -0.236 0.000 0.771 114 G HN 0.961 nan 8.290 nan 0.000 0.545 115 W N 0.204 121.461 121.300 -0.073 0.000 2.363 115 W HA -0.047 4.613 4.660 0.000 0.000 0.296 115 W C 1.798 178.011 176.519 -0.511 0.000 1.212 115 W CA 0.885 57.992 57.345 -0.398 0.000 1.260 115 W CB -1.084 28.103 29.460 -0.455 0.000 1.131 115 W HN 0.425 nan 8.180 nan 0.000 0.530 116 H N 1.161 119.799 119.070 -0.719 0.000 2.357 116 H HA -0.172 4.384 4.556 0.000 0.000 0.301 116 H C 2.358 177.554 175.328 -0.218 0.000 1.082 116 H CA 1.736 57.511 56.048 -0.455 0.000 1.342 116 H CB -0.068 29.226 29.762 -0.781 0.000 1.389 116 H HN 0.118 nan 8.280 nan 0.000 0.511 117 L N 0.963 121.950 121.223 -0.393 0.000 2.042 117 L HA -0.194 4.146 4.340 0.000 0.000 0.210 117 L C 2.554 179.320 176.870 -0.173 0.000 1.076 117 L CA 2.361 57.009 54.840 -0.320 0.000 0.749 117 L CB -1.065 40.871 42.059 -0.204 0.000 0.893 117 L HN 0.357 nan 8.230 nan 0.000 0.432 118 H N -0.997 117.986 119.070 -0.145 0.000 2.353 118 H HA -0.188 4.368 4.556 0.000 0.000 0.300 118 H C 1.917 177.217 175.328 -0.047 0.000 1.090 118 H CA 2.233 58.189 56.048 -0.153 0.000 1.327 118 H CB -0.567 29.076 29.762 -0.198 0.000 1.383 118 H HN 0.469 nan 8.280 nan 0.000 0.508 119 F N -0.757 119.073 119.950 -0.200 0.000 2.216 119 F HA -0.159 4.368 4.527 0.000 0.000 0.300 119 F C 2.528 178.255 175.800 -0.123 0.000 1.085 119 F CA 0.559 58.488 58.000 -0.118 0.000 1.326 119 F CB -0.042 38.931 39.000 -0.045 0.000 1.027 119 F HN 0.085 nan 8.300 nan 0.000 0.497 120 V N 0.258 120.160 119.914 -0.019 0.000 2.453 120 V HA -0.284 3.836 4.120 0.000 0.000 0.247 120 V C 1.644 177.677 176.094 -0.102 0.000 1.048 120 V CA 1.961 64.233 62.300 -0.046 0.000 1.049 120 V CB -0.781 30.954 31.823 -0.148 0.000 0.672 120 V HN 0.376 nan 8.190 nan 0.000 0.457 121 N N -0.264 118.284 118.700 -0.254 0.000 2.104 121 N HA -0.188 4.552 4.740 0.000 0.000 0.190 121 N C 1.833 177.201 175.510 -0.237 0.000 1.024 121 N CA 1.816 54.589 53.050 -0.461 0.000 0.853 121 N CB -0.212 37.569 38.487 -1.177 0.000 1.008 121 N HN 0.414 nan 8.380 nan 0.000 0.424 122 T N 0.565 115.016 114.554 -0.172 0.000 2.708 122 T HA -0.091 4.259 4.350 0.000 0.000 0.266 122 T C 2.061 176.732 174.700 -0.048 0.000 1.037 122 T CA 1.191 63.268 62.100 -0.037 0.000 1.146 122 T CB -0.325 68.501 68.868 -0.069 0.000 0.865 122 T HN 0.332 nan 8.240 nan 0.000 0.435 123 A N 1.909 124.707 122.820 -0.036 0.000 1.908 123 A HA -0.144 4.176 4.320 0.000 0.000 0.218 123 A C 2.265 179.841 177.584 -0.014 0.000 1.181 123 A CA 1.360 53.340 52.037 -0.094 0.000 0.627 123 A CB -0.321 18.565 19.000 -0.189 0.000 0.818 123 A HN 0.302 nan 8.150 nan 0.000 0.445 124 K N -0.583 119.813 120.400 -0.007 0.000 2.217 124 K HA -0.138 4.182 4.320 0.000 0.000 0.202 124 K C 2.119 178.702 176.600 -0.028 0.000 1.051 124 K CA 1.407 57.680 56.287 -0.024 0.000 0.952 124 K CB -0.200 32.258 32.500 -0.070 0.000 0.736 124 K HN 0.771 nan 8.250 nan 0.000 0.453 125 Q N -0.005 119.797 119.800 0.003 0.000 2.187 125 Q HA -0.068 4.272 4.340 0.000 0.000 0.199 125 Q C 0.673 176.661 176.000 -0.019 0.000 0.957 125 Q CA 1.293 57.104 55.803 0.014 0.000 0.857 125 Q CB 0.271 29.070 28.738 0.102 0.000 0.929 125 Q HN 0.421 nan 8.270 nan 0.000 0.453 126 G N -0.559 108.223 108.800 -0.030 0.000 2.141 126 G HA2 -0.151 3.809 3.960 0.000 0.000 0.231 126 G HA3 -0.151 3.809 3.960 0.000 0.000 0.231 126 G C -0.057 174.801 174.900 -0.069 0.000 0.984 126 G CA 0.174 45.248 45.100 -0.044 0.000 0.660 126 G HN 0.839 nan 8.290 nan 0.000 0.525 127 A N -1.279 121.497 122.820 -0.073 0.000 2.586 127 A HA 0.790 5.110 4.320 0.000 0.000 0.291 127 A C -3.156 174.394 177.584 -0.057 0.000 1.062 127 A CA -0.747 51.239 52.037 -0.084 0.000 0.666 127 A CB 0.712 19.672 19.000 -0.066 0.000 1.281 127 A HN 0.156 nan 8.150 nan 0.000 0.421 128 P HA 0.130 nan 4.420 nan 0.000 0.258 128 P C -0.350 177.014 177.300 0.107 0.000 1.172 128 P CA 0.517 63.633 63.100 0.026 0.000 0.762 128 P CB -0.147 31.569 31.700 0.027 0.000 0.764 129 F N 5.765 125.721 119.950 0.010 0.000 2.580 129 F HA -0.069 4.458 4.527 0.000 0.000 0.398 129 F C 1.171 176.992 175.800 0.035 0.000 1.023 129 F CA 0.374 58.389 58.000 0.025 0.000 1.188 129 F CB -0.426 38.613 39.000 0.066 0.000 1.005 129 F HN 0.274 nan 8.300 nan 0.000 0.546 130 L N 3.581 124.446 121.223 -0.597 0.000 3.976 130 L HA -0.327 4.013 4.340 0.000 0.000 0.418 130 L C 0.652 177.372 176.870 -0.251 0.000 1.177 130 L CA 0.549 55.055 54.840 -0.558 0.000 0.968 130 L CB -2.380 39.197 42.059 -0.804 0.000 1.933 130 L HN 0.726 nan 8.230 nan 0.000 0.976 131 S N -1.850 113.768 115.700 -0.137 0.000 2.645 131 S HA 0.517 4.987 4.470 0.000 0.000 0.266 131 S C 0.323 174.874 174.600 -0.081 0.000 1.258 131 S CA -0.054 58.104 58.200 -0.071 0.000 0.990 131 S CB 2.186 65.371 63.200 -0.025 0.000 0.967 131 S HN 0.272 nan 8.310 nan 0.000 0.556 132 S N 1.440 117.109 115.700 -0.052 0.000 2.474 132 S HA 0.405 4.875 4.470 0.000 0.000 0.321 132 S C -0.355 174.224 174.600 -0.035 0.000 1.080 132 S CA -0.830 57.343 58.200 -0.045 0.000 1.106 132 S CB -0.003 63.182 63.200 -0.025 0.000 0.984 132 S HN 0.774 nan 8.310 nan 0.000 0.464 133 M N 5.895 125.467 119.600 -0.047 0.000 2.238 133 M HA 0.369 4.849 4.480 0.000 0.000 0.347 133 M C -1.063 175.218 176.300 -0.032 0.000 1.173 133 M CA -0.258 55.016 55.300 -0.044 0.000 1.147 133 M CB 0.640 33.203 32.600 -0.061 0.000 1.547 133 M HN 0.423 nan 8.290 nan 0.000 0.455 134 V N 4.722 124.622 119.914 -0.023 0.000 2.498 134 V HA 0.469 4.589 4.120 0.000 0.000 0.279 134 V C 0.442 176.525 176.094 -0.017 0.000 1.048 134 V CA -0.217 62.076 62.300 -0.011 0.000 0.967 134 V CB 0.998 32.818 31.823 -0.004 0.000 0.988 134 V HN 1.023 nan 8.190 nan 0.000 0.473 135 T N -0.090 114.458 114.554 -0.011 0.000 2.838 135 T HA 0.353 4.703 4.350 0.000 0.000 0.292 135 T C 0.266 174.968 174.700 0.003 0.000 1.113 135 T CA -0.261 61.829 62.100 -0.016 0.000 1.008 135 T CB 1.909 70.753 68.868 -0.041 0.000 1.259 135 T HN 0.619 nan 8.240 nan 0.000 0.520 136 D N -0.130 120.271 120.400 0.002 0.000 2.328 136 D HA 0.084 4.724 4.640 0.000 0.000 0.226 136 D C 0.652 176.968 176.300 0.026 0.000 1.066 136 D CA -0.193 53.813 54.000 0.012 0.000 0.861 136 D CB -0.355 40.448 40.800 0.005 0.000 0.912 136 D HN 0.388 nan 8.370 nan 0.000 0.521 137 S N 1.820 117.544 115.700 0.041 0.000 2.525 137 S HA 0.091 4.561 4.470 0.000 0.000 0.285 137 S C -1.044 173.610 174.600 0.090 0.000 1.283 137 S CA -0.923 57.326 58.200 0.082 0.000 1.072 137 S CB 0.999 64.290 63.200 0.151 0.000 0.867 137 S HN 0.098 nan 8.310 nan 0.000 0.492 138 P HA 0.081 nan 4.420 nan 0.000 0.227 138 P C 0.125 177.443 177.300 0.030 0.000 1.161 138 P CA 0.271 63.395 63.100 0.040 0.000 0.788 138 P CB -0.017 31.698 31.700 0.025 0.000 0.822 139 I N 1.178 121.780 120.570 0.053 0.000 2.648 139 I HA -0.021 4.149 4.170 0.000 0.000 0.284 139 I C 1.331 177.394 176.117 -0.090 0.000 1.153 139 I CA 0.274 61.546 61.300 -0.046 0.000 1.426 139 I CB 0.234 38.204 38.000 -0.051 0.000 1.381 139 I HN -0.271 nan 8.210 nan 0.000 0.571 140 K N 6.668 126.962 120.400 -0.177 0.000 3.000 140 K HA 0.096 4.416 4.320 0.000 0.000 0.265 140 K C -0.732 175.776 176.600 -0.154 0.000 1.260 140 K CA -0.016 56.197 56.287 -0.124 0.000 1.209 140 K CB -0.529 31.917 32.500 -0.090 0.000 1.484 140 K HN 0.388 nan 8.250 nan 0.000 0.283 141 Y N 0.444 120.732 120.300 -0.019 0.000 2.281 141 Y HA 0.317 4.867 4.550 0.000 0.000 0.337 141 Y C 1.546 177.432 175.900 -0.023 0.000 1.304 141 Y CA 0.584 58.669 58.100 -0.024 0.000 1.465 141 Y CB 0.931 39.375 38.460 -0.027 0.000 1.350 141 Y HN 0.469 nan 8.280 nan 0.000 0.575 142 G N 0.158 109.052 108.800 0.157 0.000 2.302 142 G HA2 -0.069 3.891 3.960 0.000 0.000 0.264 142 G HA3 -0.069 3.891 3.960 0.000 0.000 0.264 142 G C -1.770 173.153 174.900 0.039 0.000 1.335 142 G CA -0.867 44.277 45.100 0.074 0.000 0.982 142 G HN 0.540 nan 8.290 nan 0.000 0.473 143 D N 0.502 120.915 120.400 0.022 0.000 2.470 143 D HA 0.437 5.077 4.640 0.000 0.000 0.226 143 D C 1.353 177.660 176.300 0.011 0.000 1.196 143 D CA 0.190 54.197 54.000 0.012 0.000 0.979 143 D CB 0.741 41.547 40.800 0.012 0.000 1.059 143 D HN 0.267 nan 8.370 nan 0.000 0.515 144 V N 3.147 123.066 119.914 0.008 0.000 2.672 144 V HA -0.022 4.098 4.120 0.000 0.000 0.242 144 V C 1.875 177.971 176.094 0.003 0.000 1.059 144 V CA 0.715 63.017 62.300 0.002 0.000 1.081 144 V CB -0.092 31.728 31.823 -0.005 0.000 0.752 144 V HN 0.557 nan 8.190 nan 0.000 0.472 145 M N -0.411 119.189 119.600 0.001 0.000 2.371 145 M HA 0.286 4.766 4.480 0.000 0.000 0.246 145 M C 0.379 176.692 176.300 0.022 0.000 1.103 145 M CA 0.103 55.407 55.300 0.007 0.000 1.010 145 M CB -0.649 31.947 32.600 -0.007 0.000 1.457 145 M HN 0.379 nan 8.290 nan 0.000 0.486 146 N N 1.202 119.914 118.700 0.020 0.000 2.705 146 N HA -0.142 4.598 4.740 0.000 0.000 0.255 146 N C 1.009 176.557 175.510 0.064 0.000 1.008 146 N CA 0.250 53.322 53.050 0.037 0.000 0.742 146 N CB -1.122 37.392 38.487 0.045 0.000 0.906 146 N HN 0.149 nan 8.380 nan 0.000 0.541 147 V N -0.217 119.717 119.914 0.035 0.000 2.261 147 V HA -0.105 4.015 4.120 0.000 0.000 0.246 147 V C 1.405 177.601 176.094 0.170 0.000 1.047 147 V CA 1.566 63.900 62.300 0.056 0.000 1.015 147 V CB 0.025 31.764 31.823 -0.141 0.000 0.642 147 V HN 0.405 nan 8.190 nan 0.000 0.446 148 I N 0.407 121.026 120.570 0.081 0.000 2.447 148 I HA 0.504 4.674 4.170 0.000 0.000 0.287 148 I C -1.143 175.008 176.117 0.056 0.000 1.023 148 I CA -0.317 61.039 61.300 0.094 0.000 1.083 148 I CB 1.795 39.830 38.000 0.059 0.000 1.245 148 I HN 0.258 nan 8.210 nan 0.000 0.434 149 D N 5.467 125.904 120.400 0.062 0.000 2.717 149 D HA 0.785 5.425 4.640 0.000 0.000 0.223 149 D C -1.670 174.671 176.300 0.068 0.000 1.240 149 D CA -0.308 53.725 54.000 0.056 0.000 0.801 149 D CB 2.252 43.087 40.800 0.059 0.000 1.556 149 D HN 0.697 nan 8.370 nan 0.000 0.462 150 A N 2.450 125.313 122.820 0.072 0.000 2.532 150 A HA 0.643 4.963 4.320 0.000 0.000 0.296 150 A C -2.817 174.843 177.584 0.128 0.000 1.058 150 A CA -1.155 50.949 52.037 0.112 0.000 0.729 150 A CB 1.413 20.463 19.000 0.083 0.000 1.285 150 A HN 0.439 nan 8.150 nan 0.000 0.396 151 P HA 0.275 nan 4.420 nan 0.000 0.268 151 P C 0.990 178.413 177.300 0.204 0.000 1.204 151 P CA 0.512 63.703 63.100 0.153 0.000 0.768 151 P CB 1.222 32.995 31.700 0.121 0.000 0.842 152 A N 3.490 126.389 122.820 0.131 0.000 1.978 152 A HA -0.031 4.289 4.320 0.000 0.000 0.220 152 A C 1.117 178.815 177.584 0.189 0.000 1.170 152 A CA 1.894 54.003 52.037 0.120 0.000 0.636 152 A CB -0.927 18.116 19.000 0.071 0.000 0.810 152 A HN 0.741 nan 8.150 nan 0.000 0.448 153 T N -3.754 110.905 114.554 0.175 0.000 2.883 153 T HA 0.676 5.026 4.350 0.000 0.000 0.301 153 T C -0.865 173.857 174.700 0.037 0.000 1.158 153 T CA -0.626 61.561 62.100 0.146 0.000 1.007 153 T CB 1.504 70.412 68.868 0.067 0.000 1.186 153 T HN 0.174 nan 8.240 nan 0.000 0.499 154 I N 1.764 122.279 120.570 -0.092 0.000 2.439 154 I HA 0.567 4.737 4.170 0.000 0.000 0.283 154 I C 0.638 176.672 176.117 -0.138 0.000 1.023 154 I CA -1.125 60.063 61.300 -0.187 0.000 1.100 154 I CB 1.408 39.159 38.000 -0.415 0.000 1.238 154 I HN 1.025 nan 8.210 nan 0.000 0.445 155 A N 4.693 127.462 122.820 -0.085 0.000 2.366 155 A HA 0.697 5.017 4.320 0.000 0.000 0.249 155 A C 0.660 178.204 177.584 -0.067 0.000 1.084 155 A CA -0.246 51.754 52.037 -0.061 0.000 0.794 155 A CB 0.437 19.415 19.000 -0.036 0.000 1.034 155 A HN 0.839 nan 8.150 nan 0.000 0.491 156 A N -0.045 122.751 122.820 -0.039 0.000 2.566 156 A HA 0.456 4.776 4.320 0.000 0.000 0.245 156 A C 1.622 179.188 177.584 -0.030 0.000 1.056 156 A CA 0.930 52.957 52.037 -0.016 0.000 0.757 156 A CB -1.022 17.998 19.000 0.034 0.000 0.979 156 A HN 2.756 nan 8.150 nan 0.000 0.508 157 G N 0.710 109.484 108.800 -0.044 0.000 2.176 157 G HA2 0.149 4.109 3.960 0.000 0.000 0.253 157 G HA3 0.149 4.109 3.960 0.000 0.000 0.253 157 G C 0.520 175.387 174.900 -0.054 0.000 0.979 157 G CA 0.611 45.684 45.100 -0.046 0.000 0.641 157 G HN 2.197 nan 8.290 nan 0.000 0.530 158 A N -0.575 122.203 122.820 -0.069 0.000 2.281 158 A HA 0.881 5.201 4.320 0.000 0.000 0.329 158 A C 0.177 177.706 177.584 -0.092 0.000 1.122 158 A CA 0.538 52.533 52.037 -0.070 0.000 0.850 158 A CB 1.226 20.186 19.000 -0.066 0.000 1.207 158 A HN 0.702 nan 8.150 nan 0.000 0.495 159 T N 0.574 115.085 114.554 -0.072 0.000 2.812 159 T HA 0.625 4.975 4.350 0.000 0.000 0.282 159 T C 0.160 174.827 174.700 -0.056 0.000 0.990 159 T CA 0.022 62.079 62.100 -0.071 0.000 0.960 159 T CB 1.534 70.376 68.868 -0.043 0.000 0.948 159 T HN 1.053 nan 8.240 nan 0.000 0.438 160 G N 1.859 110.619 108.800 -0.066 0.000 2.432 160 G HA2 0.660 4.620 3.960 0.000 0.000 0.331 160 G HA3 0.660 4.620 3.960 0.000 0.000 0.331 160 G C -0.972 173.944 174.900 0.027 0.000 1.170 160 G CA -0.608 44.480 45.100 -0.022 0.000 0.943 160 G HN 0.491 nan 8.290 nan 0.000 0.483 161 E N 0.662 120.893 120.200 0.052 0.000 2.183 161 E HA 0.487 4.837 4.350 0.000 0.000 0.271 161 E C -0.448 176.211 176.600 0.097 0.000 0.919 161 E CA -0.422 56.019 56.400 0.067 0.000 0.781 161 E CB 2.453 32.181 29.700 0.047 0.000 1.140 161 E HN 0.306 nan 8.360 nan 0.000 0.402 162 L N 0.871 122.162 121.223 0.114 0.000 2.354 162 L HA 0.653 4.993 4.340 0.000 0.000 0.264 162 L C -0.121 176.807 176.870 0.097 0.000 1.008 162 L CA -0.887 54.027 54.840 0.123 0.000 0.819 162 L CB 2.145 44.307 42.059 0.171 0.000 1.339 162 L HN 0.333 nan 8.230 nan 0.000 0.420 163 T N 2.157 116.763 114.554 0.087 0.000 2.916 163 T HA 0.702 5.052 4.350 0.000 0.000 0.298 163 T C -0.857 173.884 174.700 0.068 0.000 1.031 163 T CA -0.437 61.707 62.100 0.074 0.000 0.993 163 T CB 2.279 71.211 68.868 0.106 0.000 1.045 163 T HN 0.504 nan 8.240 nan 0.000 0.454 164 M N 2.936 122.545 119.600 0.016 0.000 2.484 164 M HA 0.671 5.151 4.480 0.000 0.000 0.289 164 M C -2.432 173.809 176.300 -0.098 0.000 1.206 164 M CA -0.711 54.575 55.300 -0.024 0.000 0.892 164 M CB 1.762 34.324 32.600 -0.064 0.000 1.712 164 M HN 0.631 nan 8.290 nan 0.000 0.462 165 Y N 2.575 122.834 120.300 -0.068 0.000 2.462 165 Y HA 0.704 5.254 4.550 0.000 0.000 0.346 165 Y C -1.565 174.370 175.900 0.058 0.000 0.976 165 Y CA -0.327 57.842 58.100 0.115 0.000 1.044 165 Y CB 2.087 40.669 38.460 0.203 0.000 1.230 165 Y HN 0.620 nan 8.280 nan 0.000 0.455 166 Y N 1.433 122.016 120.300 0.473 0.000 2.477 166 Y HA 0.269 4.819 4.550 0.000 0.000 0.347 166 Y C -0.944 175.173 175.900 0.362 0.000 0.981 166 Y CA -1.524 56.757 58.100 0.301 0.000 1.033 166 Y CB 1.932 40.450 38.460 0.097 0.000 1.245 166 Y HN 0.646 nan 8.280 nan 0.000 0.455 167 W N 5.226 126.614 121.300 0.147 0.000 2.329 167 W HA 0.658 5.318 4.660 0.000 0.000 0.312 167 W C -1.859 174.684 176.519 0.039 0.000 1.054 167 W CA -1.018 56.402 57.345 0.125 0.000 1.245 167 W CB 1.408 30.899 29.460 0.052 0.000 1.255 167 W HN 0.307 nan 8.180 nan 0.000 0.436 168 V N 9.461 129.096 119.914 -0.465 0.000 2.334 168 V HA 0.184 4.304 4.120 0.000 0.000 0.267 168 V C -1.589 174.004 176.094 -0.834 0.000 1.040 168 V CA -1.554 60.472 62.300 -0.458 0.000 0.866 168 V CB 0.885 32.570 31.823 -0.230 0.000 1.019 168 V HN 0.367 nan 8.190 nan 0.000 0.468 169 P HA 0.391 nan 4.420 nan 0.000 0.282 169 P C 0.047 177.217 177.300 -0.217 0.000 1.249 169 P CA -0.296 62.596 63.100 -0.346 0.000 0.806 169 P CB 2.501 34.321 31.700 0.199 0.000 0.984 170 L N 1.259 122.406 121.223 -0.126 0.000 2.675 170 L HA 0.326 4.666 4.340 0.000 0.000 0.178 170 L C 1.365 178.362 176.870 0.212 0.000 1.135 170 L CA 0.097 54.890 54.840 -0.078 0.000 0.855 170 L CB -0.785 41.103 42.059 -0.286 0.000 1.235 170 L HN 0.324 nan 8.230 nan 0.000 0.499 171 A N -0.919 121.998 122.820 0.161 0.000 2.407 171 A HA -0.007 4.313 4.320 0.000 0.000 0.248 171 A C 0.514 178.265 177.584 0.279 0.000 1.082 171 A CA 0.017 52.173 52.037 0.199 0.000 0.785 171 A CB -0.003 19.075 19.000 0.131 0.000 1.020 171 A HN 0.356 nan 8.150 nan 0.000 0.489 172 Y N 2.220 122.521 120.300 0.003 0.000 2.181 172 Y HA -0.011 4.539 4.550 0.000 0.000 0.288 172 Y C 1.264 177.133 175.900 -0.051 0.000 1.146 172 Y CA 1.720 59.658 58.100 -0.270 0.000 1.164 172 Y CB 0.011 38.330 38.460 -0.235 0.000 0.982 172 Y HN 0.884 nan 8.280 nan 0.000 0.515 173 S N -2.431 113.247 115.700 -0.036 0.000 2.757 173 S HA 0.263 4.733 4.470 0.000 0.000 0.285 173 S C 0.367 174.951 174.600 -0.027 0.000 1.196 173 S CA -0.625 57.508 58.200 -0.112 0.000 0.856 173 S CB 1.065 64.175 63.200 -0.150 0.000 1.212 173 S HN 0.076 nan 8.310 nan 0.000 0.516 174 E N 1.076 121.230 120.200 -0.076 0.000 2.204 174 E HA -0.018 4.332 4.350 0.000 0.000 0.194 174 E C 1.719 178.294 176.600 -0.042 0.000 0.989 174 E CA 1.907 58.264 56.400 -0.072 0.000 0.824 174 E CB -0.369 29.259 29.700 -0.119 0.000 0.756 174 E HN 0.848 nan 8.360 nan 0.000 0.477 175 T N -2.437 112.105 114.554 -0.021 0.000 2.990 175 T HA 0.051 4.401 4.350 0.000 0.000 0.250 175 T C 0.473 175.184 174.700 0.019 0.000 1.041 175 T CA -0.291 61.805 62.100 -0.007 0.000 1.010 175 T CB 0.424 69.287 68.868 -0.008 0.000 1.003 175 T HN -0.201 nan 8.240 nan 0.000 0.499 176 D N 1.217 121.651 120.400 0.056 0.000 2.441 176 D HA 0.308 4.948 4.640 0.000 0.000 0.231 176 D C 0.618 176.959 176.300 0.068 0.000 1.073 176 D CA -0.718 53.328 54.000 0.076 0.000 0.850 176 D CB 0.951 41.861 40.800 0.183 0.000 1.062 176 D HN 0.210 nan 8.370 nan 0.000 0.524 177 L N 2.586 123.821 121.223 0.020 0.000 2.645 177 L HA 0.084 4.424 4.340 0.000 0.000 0.235 177 L C 0.755 177.622 176.870 -0.006 0.000 1.150 177 L CA 0.168 55.019 54.840 0.018 0.000 0.911 177 L CB -0.376 41.685 42.059 0.003 0.000 1.077 177 L HN 0.262 nan 8.230 nan 0.000 0.438 178 T N 0.764 115.280 114.554 -0.063 0.000 2.871 178 T HA 0.247 4.597 4.350 0.000 0.000 0.296 178 T C 1.247 175.921 174.700 -0.043 0.000 0.998 178 T CA 1.010 62.992 62.100 -0.197 0.000 1.162 178 T CB 0.907 69.434 68.868 -0.568 0.000 0.947 178 T HN 0.623 nan 8.240 nan 0.000 0.536 179 G N 2.072 110.874 108.800 0.004 0.000 2.194 179 G HA2 -0.092 3.868 3.960 0.000 0.000 0.236 179 G HA3 -0.092 3.868 3.960 0.000 0.000 0.236 179 G C 0.371 175.376 174.900 0.175 0.000 0.987 179 G CA -0.040 45.165 45.100 0.175 0.000 0.635 179 G HN 1.150 nan 8.290 nan 0.000 0.520 180 A N -0.500 122.379 122.820 0.098 0.000 2.429 180 A HA 0.655 4.975 4.320 0.000 0.000 0.242 180 A C 0.429 178.056 177.584 0.072 0.000 1.088 180 A CA 0.817 52.889 52.037 0.058 0.000 0.784 180 A CB 0.832 19.853 19.000 0.035 0.000 1.038 180 A HN 1.218 nan 8.150 nan 0.000 0.501 181 V N 1.296 121.230 119.914 0.035 0.000 2.604 181 V HA 0.395 4.515 4.120 0.000 0.000 0.305 181 V C -0.717 175.410 176.094 0.055 0.000 1.043 181 V CA -0.501 61.842 62.300 0.071 0.000 0.888 181 V CB 1.485 33.352 31.823 0.074 0.000 0.995 181 V HN 0.772 nan 8.190 nan 0.000 0.429 182 L N 4.924 126.187 121.223 0.066 0.000 2.262 182 L HA 0.804 5.144 4.340 0.000 0.000 0.288 182 L C 0.318 177.220 176.870 0.054 0.000 1.035 182 L CA -0.093 54.778 54.840 0.053 0.000 0.820 182 L CB 0.988 43.087 42.059 0.066 0.000 1.204 182 L HN 0.738 nan 8.230 nan 0.000 0.424 183 A N 4.089 126.927 122.820 0.031 0.000 2.938 183 A HA 0.496 4.816 4.320 0.000 0.000 0.344 183 A C -0.120 177.500 177.584 0.059 0.000 1.142 183 A CA -0.455 51.602 52.037 0.033 0.000 0.841 183 A CB -0.628 18.369 19.000 -0.005 0.000 1.083 183 A HN 0.801 nan 8.150 nan 0.000 0.479 184 N N -0.081 118.695 118.700 0.127 0.000 2.291 184 N HA 0.308 5.048 4.740 0.000 0.000 0.244 184 N C -0.157 175.453 175.510 0.166 0.000 1.216 184 N CA 0.356 53.571 53.050 0.275 0.000 0.879 184 N CB 0.248 39.031 38.487 0.493 0.000 1.167 184 N HN 0.353 nan 8.380 nan 0.000 0.515 185 V N -3.687 116.289 119.914 0.104 0.000 3.109 185 V HA 0.614 4.734 4.120 0.000 0.000 0.311 185 V C -1.705 174.416 176.094 0.046 0.000 1.389 185 V CA -1.117 61.225 62.300 0.070 0.000 1.034 185 V CB 0.126 31.987 31.823 0.063 0.000 1.105 185 V HN -0.323 nan 8.190 nan 0.000 0.477 186 P HA 0.258 nan 4.420 nan 0.000 0.245 186 P C 0.445 177.760 177.300 0.023 0.000 1.203 186 P CA 0.335 63.451 63.100 0.026 0.000 0.792 186 P CB 0.233 31.946 31.700 0.022 0.000 0.997 187 Q N -0.151 119.664 119.800 0.025 0.000 2.631 187 Q HA 0.309 4.649 4.340 0.000 0.000 0.210 187 Q C 0.852 176.858 176.000 0.009 0.000 1.094 187 Q CA 0.859 56.676 55.803 0.023 0.000 1.055 187 Q CB 0.432 29.192 28.738 0.036 0.000 1.261 187 Q HN 0.185 nan 8.270 nan 0.000 0.615 188 S N -0.852 114.847 115.700 -0.003 0.000 4.156 188 S HA -0.092 4.378 4.470 0.000 0.000 0.592 188 S C -1.895 172.688 174.600 -0.028 0.000 1.680 188 S CA -0.076 58.112 58.200 -0.020 0.000 3.534 188 S CB -0.705 62.483 63.200 -0.021 0.000 0.466 188 S HN 0.877 nan 8.310 nan 0.000 0.534 189 K N 1.152 121.524 120.400 -0.047 0.000 2.594 189 K HA 0.470 4.790 4.320 0.000 0.000 0.262 189 K C -1.056 175.474 176.600 -0.117 0.000 0.954 189 K CA -0.806 55.441 56.287 -0.067 0.000 0.917 189 K CB 1.000 33.457 32.500 -0.072 0.000 1.343 189 K HN 0.756 nan 8.250 nan 0.000 0.428 190 Q N 1.685 121.404 119.800 -0.134 0.000 2.584 190 Q HA 0.237 4.577 4.340 0.000 0.000 0.218 190 Q C -0.485 175.372 176.000 -0.239 0.000 1.079 190 Q CA -0.114 55.495 55.803 -0.323 0.000 1.008 190 Q CB 0.593 29.017 28.738 -0.523 0.000 1.267 190 Q HN 0.452 nan 8.270 nan 0.000 0.586 191 R N 1.014 121.371 120.500 -0.238 0.000 2.718 191 R HA 0.197 4.537 4.340 0.000 0.000 0.266 191 R C -1.441 174.808 176.300 -0.084 0.000 1.776 191 R CA -0.475 55.545 56.100 -0.132 0.000 1.567 191 R CB 0.551 30.756 30.300 -0.158 0.000 1.336 191 R HN 0.368 nan 8.270 nan 0.000 0.619 192 L N 3.019 124.126 121.223 -0.193 0.000 2.600 192 L HA 0.129 4.469 4.340 0.000 0.000 0.278 192 L C -0.402 176.358 176.870 -0.185 0.000 1.139 192 L CA 0.604 55.315 54.840 -0.216 0.000 0.933 192 L CB -0.035 41.761 42.059 -0.439 0.000 1.266 192 L HN 0.232 nan 8.230 nan 0.000 0.471 193 K N 6.483 126.803 120.400 -0.134 0.000 2.227 193 K HA 0.481 4.801 4.320 0.000 0.000 0.280 193 K C -1.055 175.413 176.600 -0.219 0.000 1.041 193 K CA -0.411 55.797 56.287 -0.131 0.000 0.905 193 K CB 1.104 33.569 32.500 -0.059 0.000 1.068 193 K HN 0.558 nan 8.250 nan 0.000 0.470 194 L N 3.358 124.426 121.223 -0.259 0.000 2.325 194 L HA 0.324 4.664 4.340 0.000 0.000 0.281 194 L C -0.268 176.362 176.870 -0.400 0.000 1.004 194 L CA -0.552 54.008 54.840 -0.467 0.000 0.823 194 L CB 1.527 43.175 42.059 -0.686 0.000 1.236 194 L HN 0.527 nan 8.230 nan 0.000 0.415 195 E N 3.809 123.755 120.200 -0.424 0.000 2.114 195 E HA 0.392 4.742 4.350 0.000 0.000 0.266 195 E C -1.094 175.337 176.600 -0.282 0.000 0.896 195 E CA -0.453 55.812 56.400 -0.225 0.000 0.750 195 E CB 1.443 31.058 29.700 -0.141 0.000 1.121 195 E HN 0.261 nan 8.360 nan 0.000 0.413 196 F N 1.295 121.267 119.950 0.036 0.000 2.370 196 F HA 0.410 4.937 4.527 0.000 0.000 0.319 196 F C 1.105 176.929 175.800 0.040 0.000 1.129 196 F CA -0.736 57.300 58.000 0.060 0.000 1.109 196 F CB 0.675 39.790 39.000 0.192 0.000 1.262 196 F HN 0.400 nan 8.300 nan 0.000 0.534 197 A N 1.622 124.586 122.820 0.240 0.000 2.406 197 A HA 0.445 4.765 4.320 0.000 0.000 0.243 197 A C -0.303 177.332 177.584 0.085 0.000 1.082 197 A CA -0.271 51.867 52.037 0.170 0.000 0.786 197 A CB -0.065 19.091 19.000 0.259 0.000 1.029 197 A HN 0.856 nan 8.150 nan 0.000 0.495 198 N N -0.677 118.143 118.700 0.201 0.000 3.157 198 N HA 0.237 4.977 4.740 0.000 0.000 0.291 198 N C -0.074 175.690 175.510 0.424 0.000 1.515 198 N CA -0.825 52.377 53.050 0.252 0.000 0.807 198 N CB 0.109 38.709 38.487 0.188 0.000 1.672 198 N HN 0.288 nan 8.380 nan 0.000 0.592 199 N N -0.190 118.783 118.700 0.455 0.000 2.272 199 N HA -0.092 4.648 4.740 0.000 0.000 0.185 199 N C 0.448 176.143 175.510 0.309 0.000 1.014 199 N CA 0.843 54.173 53.050 0.467 0.000 0.870 199 N CB -0.494 38.250 38.487 0.428 0.000 0.975 199 N HN 0.482 nan 8.380 nan 0.000 0.433 200 N N -0.149 118.679 118.700 0.212 0.000 2.207 200 N HA -0.072 4.668 4.740 0.000 0.000 0.182 200 N C 1.887 177.461 175.510 0.107 0.000 1.020 200 N CA 1.608 54.750 53.050 0.154 0.000 0.858 200 N CB -0.568 37.994 38.487 0.125 0.000 0.991 200 N HN 0.459 nan 8.380 nan 0.000 0.427 201 T N -1.970 112.637 114.554 0.088 0.000 3.009 201 T HA 0.253 4.603 4.350 0.000 0.000 0.258 201 T C 1.907 176.588 174.700 -0.032 0.000 1.063 201 T CA 0.737 62.870 62.100 0.055 0.000 1.139 201 T CB -0.094 68.826 68.868 0.088 0.000 0.890 201 T HN 0.101 nan 8.240 nan 0.000 0.471 202 A N 0.631 123.339 122.820 -0.186 0.000 2.067 202 A HA 0.414 4.734 4.320 0.000 0.000 0.217 202 A C 0.425 177.565 177.584 -0.740 0.000 1.156 202 A CA 0.054 51.765 52.037 -0.544 0.000 0.683 202 A CB -0.480 17.986 19.000 -0.890 0.000 0.808 202 A HN 0.589 nan 8.150 nan 0.000 0.455 203 F N -0.496 119.505 119.950 0.086 0.000 2.477 203 F HA 0.639 5.166 4.527 0.000 0.000 0.335 203 F C 0.280 176.111 175.800 0.051 0.000 1.130 203 F CA -0.758 57.278 58.000 0.060 0.000 0.948 203 F CB 1.740 40.755 39.000 0.026 0.000 1.154 203 F HN 0.073 nan 8.300 nan 0.000 0.439 204 A N 2.339 125.272 122.820 0.188 0.000 2.304 204 A HA 0.853 5.173 4.320 0.000 0.000 0.323 204 A C -0.197 177.444 177.584 0.094 0.000 1.195 204 A CA -0.604 51.498 52.037 0.109 0.000 0.826 204 A CB 0.710 19.742 19.000 0.054 0.000 1.184 204 A HN 0.906 nan 8.150 nan 0.000 0.496 205 A N 1.656 124.519 122.820 0.072 0.000 2.346 205 A HA 0.530 4.850 4.320 0.000 0.000 0.252 205 A C 0.422 178.023 177.584 0.028 0.000 1.089 205 A CA -0.290 51.773 52.037 0.044 0.000 0.797 205 A CB -0.022 19.002 19.000 0.040 0.000 1.047 205 A HN 1.194 nan 8.150 nan 0.000 0.494 206 V N 1.045 120.965 119.914 0.011 0.000 2.694 206 V HA 0.373 4.493 4.120 0.000 0.000 0.306 206 V C 1.693 177.792 176.094 0.008 0.000 1.054 206 V CA 1.838 64.141 62.300 0.005 0.000 1.161 206 V CB 0.049 31.868 31.823 -0.007 0.000 0.916 206 V HN 1.960 nan 8.190 nan 0.000 0.490 207 G N 3.297 112.101 108.800 0.006 0.000 2.225 207 G HA2 -0.149 3.811 3.960 0.000 0.000 0.254 207 G HA3 -0.149 3.811 3.960 0.000 0.000 0.254 207 G C 0.434 175.338 174.900 0.008 0.000 0.988 207 G CA 0.306 45.408 45.100 0.004 0.000 0.625 207 G HN 1.507 nan 8.290 nan 0.000 0.527 208 A N -0.155 122.676 122.820 0.017 0.000 2.271 208 A HA 0.645 4.965 4.320 0.000 0.000 0.288 208 A C 0.515 178.116 177.584 0.027 0.000 1.094 208 A CA 0.153 52.204 52.037 0.024 0.000 0.828 208 A CB 0.370 19.391 19.000 0.035 0.000 1.091 208 A HN 0.541 nan 8.150 nan 0.000 0.493 209 N N 1.181 119.901 118.700 0.033 0.000 2.452 209 N HA 0.140 4.880 4.740 0.000 0.000 0.266 209 N C -1.694 173.838 175.510 0.036 0.000 1.175 209 N CA -1.442 51.642 53.050 0.057 0.000 0.945 209 N CB 0.986 39.508 38.487 0.058 0.000 1.063 209 N HN 0.351 nan 8.380 nan 0.000 0.472 210 P HA -0.025 nan 4.420 nan 0.000 0.255 210 P C 1.535 178.658 177.300 -0.295 0.000 1.248 210 P CA -0.115 62.911 63.100 -0.124 0.000 0.807 210 P CB 0.463 32.065 31.700 -0.164 0.000 1.150 211 L N 1.436 122.506 121.223 -0.255 0.000 2.010 211 L HA -0.194 4.146 4.340 0.000 0.000 0.219 211 L C 1.764 178.445 176.870 -0.315 0.000 1.077 211 L CA 2.208 56.790 54.840 -0.430 0.000 0.773 211 L CB -0.891 41.137 42.059 -0.052 0.000 0.892 211 L HN -0.118 nan 8.230 nan 0.000 0.436 212 E N -0.195 119.968 120.200 -0.063 0.000 2.474 212 E HA 0.311 4.661 4.350 0.000 0.000 0.195 212 E C 0.646 177.272 176.600 0.044 0.000 1.039 212 E CA 0.586 57.034 56.400 0.081 0.000 0.881 212 E CB -0.013 29.767 29.700 0.133 0.000 0.970 212 E HN 0.567 nan 8.360 nan 0.000 0.486 213 A N 0.687 123.482 122.820 -0.042 0.000 2.271 213 A HA 0.480 4.800 4.320 0.000 0.000 0.288 213 A C 1.117 178.657 177.584 -0.074 0.000 1.094 213 A CA -0.394 51.611 52.037 -0.054 0.000 0.828 213 A CB 0.481 19.454 19.000 -0.046 0.000 1.091 213 A HN 0.052 nan 8.150 nan 0.000 0.493 214 I N -1.335 119.178 120.570 -0.096 0.000 2.810 214 I HA 0.116 4.286 4.170 0.000 0.000 0.262 214 I C -0.378 175.542 176.117 -0.329 0.000 1.131 214 I CA 0.671 61.877 61.300 -0.156 0.000 1.453 214 I CB 0.006 37.963 38.000 -0.071 0.000 1.161 214 I HN 0.593 nan 8.210 nan 0.000 0.444 215 Y N 0.359 120.680 120.300 0.035 0.000 2.512 215 Y HA 0.553 5.103 4.550 0.000 0.000 0.348 215 Y C -0.277 175.685 175.900 0.103 0.000 0.990 215 Y CA -0.735 57.427 58.100 0.103 0.000 1.033 215 Y CB 1.790 40.374 38.460 0.206 0.000 1.259 215 Y HN -0.068 nan 8.280 nan 0.000 0.461 216 Q N 1.569 121.492 119.800 0.205 0.000 2.359 216 Q HA 0.768 5.108 4.340 0.000 0.000 0.274 216 Q C -1.018 175.036 176.000 0.091 0.000 1.074 216 Q CA -0.655 55.219 55.803 0.119 0.000 0.810 216 Q CB 2.583 31.346 28.738 0.042 0.000 1.342 216 Q HN 0.964 nan 8.270 nan 0.000 0.427 217 G N 0.451 109.280 108.800 0.048 0.000 2.321 217 G HA2 0.377 4.337 3.960 0.000 0.000 0.298 217 G HA3 0.377 4.337 3.960 0.000 0.000 0.298 217 G C -0.369 174.496 174.900 -0.059 0.000 1.385 217 G CA -0.140 44.958 45.100 -0.004 0.000 0.856 217 G HN 0.682 nan 8.290 nan 0.000 0.584 218 A N -0.844 121.910 122.820 -0.110 0.000 2.178 218 A HA 0.353 4.673 4.320 0.000 0.000 0.218 218 A C 2.158 179.503 177.584 -0.398 0.000 1.157 218 A CA 2.528 54.452 52.037 -0.188 0.000 0.689 218 A CB -0.363 18.532 19.000 -0.176 0.000 0.787 218 A HN 1.921 nan 8.150 nan 0.000 0.465 219 G N -1.726 106.850 108.800 -0.373 0.000 3.088 219 G HA2 0.334 4.294 3.960 0.000 0.000 0.217 219 G HA3 0.334 4.294 3.960 0.000 0.000 0.217 219 G C 1.321 176.120 174.900 -0.168 0.000 1.159 219 G CA 0.845 45.671 45.100 -0.455 0.000 0.760 219 G HN 0.585 nan 8.290 nan 0.000 0.550 220 A N 1.603 124.360 122.820 -0.104 0.000 1.903 220 A HA 0.038 4.358 4.320 0.000 0.000 0.219 220 A C 2.779 180.347 177.584 -0.026 0.000 1.191 220 A CA 2.417 54.435 52.037 -0.032 0.000 0.638 220 A CB -0.833 18.211 19.000 0.073 0.000 0.823 220 A HN 0.860 nan 8.150 nan 0.000 0.451 221 A N -0.827 122.010 122.820 0.029 0.000 2.032 221 A HA -0.176 4.144 4.320 0.000 0.000 0.221 221 A C 1.417 179.009 177.584 0.012 0.000 1.165 221 A CA 1.824 53.891 52.037 0.050 0.000 0.645 221 A CB -0.374 18.672 19.000 0.077 0.000 0.807 221 A HN 0.504 nan 8.150 nan 0.000 0.453 222 D N -1.214 119.185 120.400 -0.003 0.000 2.388 222 D HA 0.183 4.823 4.640 0.000 0.000 0.221 222 D C -0.422 175.763 176.300 -0.192 0.000 1.133 222 D CA -0.021 53.947 54.000 -0.055 0.000 0.831 222 D CB -0.093 40.705 40.800 -0.003 0.000 0.962 222 D HN 0.284 nan 8.370 nan 0.000 0.502 223 C N 1.161 120.227 119.300 -0.390 0.000 2.401 223 C HA 0.459 4.919 4.460 0.000 0.000 0.365 223 C C 0.601 175.162 174.990 -0.714 0.000 1.250 223 C CA -0.470 58.068 59.018 -0.799 0.000 2.131 223 C CB 0.786 27.551 27.740 -1.625 0.000 2.445 223 C HN 0.205 nan 8.230 nan 0.000 0.550 224 E N 0.658 120.560 120.200 -0.497 0.000 2.343 224 E HA 0.361 4.711 4.350 0.000 0.000 0.278 224 E C -1.376 175.243 176.600 0.031 0.000 0.910 224 E CA -0.485 55.868 56.400 -0.078 0.000 0.757 224 E CB 1.562 31.263 29.700 0.003 0.000 1.218 224 E HN 0.486 nan 8.360 nan 0.000 0.435 225 F N 1.760 121.860 119.950 0.249 0.000 2.459 225 F HA 0.054 4.581 4.527 0.000 0.000 0.346 225 F C 1.811 177.648 175.800 0.063 0.000 1.128 225 F CA 0.358 58.461 58.000 0.171 0.000 1.268 225 F CB 0.768 39.852 39.000 0.140 0.000 1.161 225 F HN 0.496 nan 8.300 nan 0.000 0.583 226 E N 1.217 121.552 120.200 0.224 0.000 2.201 226 E HA 0.042 4.392 4.350 0.000 0.000 0.193 226 E C -0.211 176.424 176.600 0.058 0.000 0.957 226 E CA 0.578 57.038 56.400 0.102 0.000 0.858 226 E CB 0.357 30.087 29.700 0.050 0.000 0.816 226 E HN 0.803 nan 8.360 nan 0.000 0.475 227 E N -0.503 119.723 120.200 0.043 0.000 2.403 227 E HA 0.506 4.856 4.350 0.000 0.000 0.280 227 E C -1.135 175.304 176.600 -0.267 0.000 1.101 227 E CA -0.523 55.787 56.400 -0.150 0.000 0.856 227 E CB 0.963 30.575 29.700 -0.148 0.000 1.303 227 E HN -0.134 nan 8.360 nan 0.000 0.441 228 I N 0.935 121.094 120.570 -0.685 0.000 2.686 228 I HA 0.548 4.718 4.170 0.000 0.000 0.295 228 I C -0.975 174.608 176.117 -0.890 0.000 1.114 228 I CA -0.939 59.883 61.300 -0.796 0.000 1.038 228 I CB 2.286 39.580 38.000 -1.177 0.000 1.238 228 I HN 0.562 nan 8.210 nan 0.000 0.420 229 S N 4.064 119.474 115.700 -0.485 0.000 2.549 229 S HA 0.777 5.247 4.470 0.000 0.000 0.280 229 S C -1.582 172.920 174.600 -0.164 0.000 1.109 229 S CA -0.433 57.555 58.200 -0.354 0.000 0.905 229 S CB 1.393 64.452 63.200 -0.235 0.000 1.081 229 S HN 0.472 nan 8.310 nan 0.000 0.477 230 Y N -0.048 120.165 120.300 -0.145 0.000 2.553 230 Y HA 0.835 5.385 4.550 0.000 0.000 0.347 230 Y C -0.874 175.002 175.900 -0.039 0.000 1.019 230 Y CA -0.883 57.197 58.100 -0.034 0.000 1.032 230 Y CB 1.410 39.934 38.460 0.106 0.000 1.284 230 Y HN 0.421 nan 8.280 nan 0.000 0.466 231 T N 2.948 117.637 114.554 0.225 0.000 3.011 231 T HA 0.503 4.853 4.350 0.000 0.000 0.303 231 T C -1.438 173.357 174.700 0.158 0.000 0.997 231 T CA -0.638 61.508 62.100 0.078 0.000 1.007 231 T CB 1.363 70.217 68.868 -0.022 0.000 1.017 231 T HN 0.625 nan 8.240 nan 0.000 0.443 232 V N 4.229 124.214 119.914 0.119 0.000 2.394 232 V HA 0.475 4.595 4.120 0.000 0.000 0.282 232 V C -1.075 175.049 176.094 0.050 0.000 1.031 232 V CA -0.728 61.667 62.300 0.158 0.000 0.881 232 V CB 0.745 32.652 31.823 0.140 0.000 0.982 232 V HN 0.809 nan 8.190 nan 0.000 0.451 233 Y N 3.022 123.503 120.300 0.301 0.000 2.352 233 Y HA 0.498 5.048 4.550 0.000 0.000 0.339 233 Y C 0.300 176.396 175.900 0.327 0.000 0.992 233 Y CA -0.344 57.929 58.100 0.288 0.000 1.100 233 Y CB 1.723 40.345 38.460 0.271 0.000 1.192 233 Y HN 0.553 nan 8.280 nan 0.000 0.458 234 Q N 2.118 122.180 119.800 0.438 0.000 2.290 234 Q HA 0.433 4.773 4.340 0.000 0.000 0.259 234 Q C -0.931 175.218 176.000 0.247 0.000 0.941 234 Q CA -0.557 55.414 55.803 0.280 0.000 0.912 234 Q CB 1.341 30.285 28.738 0.344 0.000 1.244 234 Q HN 0.656 nan 8.270 nan 0.000 0.441 235 S N 4.257 119.999 115.700 0.070 0.000 2.429 235 S HA 0.617 5.087 4.470 0.000 0.000 0.302 235 S C -1.376 173.281 174.600 0.095 0.000 1.115 235 S CA -0.360 57.905 58.200 0.107 0.000 1.095 235 S CB 0.201 63.576 63.200 0.291 0.000 0.987 235 S HN 0.564 nan 8.310 nan 0.000 0.474 236 Y N 2.137 122.423 120.300 -0.023 0.000 2.744 236 Y HA 0.723 5.273 4.550 0.000 0.000 0.330 236 Y C -1.845 174.040 175.900 -0.025 0.000 1.263 236 Y CA -1.569 56.507 58.100 -0.041 0.000 1.065 236 Y CB 0.869 39.306 38.460 -0.038 0.000 1.306 236 Y HN 0.394 nan 8.280 nan 0.000 0.459 237 L N 2.313 123.633 121.223 0.161 0.000 2.313 237 L HA 0.481 4.821 4.340 0.000 0.000 0.283 237 L C -1.013 175.967 176.870 0.182 0.000 1.013 237 L CA -0.570 54.304 54.840 0.056 0.000 0.816 237 L CB 1.480 43.547 42.059 0.013 0.000 1.236 237 L HN 0.667 nan 8.230 nan 0.000 0.419 238 D N 1.340 121.827 120.400 0.144 0.000 2.384 238 D HA 0.272 4.912 4.640 0.000 0.000 0.250 238 D C -0.419 175.939 176.300 0.097 0.000 1.029 238 D CA -0.054 54.058 54.000 0.187 0.000 0.990 238 D CB 1.272 42.223 40.800 0.252 0.000 1.175 238 D HN 0.427 nan 8.370 nan 0.000 0.532 239 Q N 0.012 119.858 119.800 0.076 0.000 2.460 239 Q HA -0.184 4.156 4.340 0.000 0.000 0.311 239 Q C -0.512 175.494 176.000 0.010 0.000 1.396 239 Q CA 0.117 55.953 55.803 0.054 0.000 0.838 239 Q CB -1.367 27.413 28.738 0.071 0.000 1.140 239 Q HN 0.409 nan 8.270 nan 0.000 0.415 240 L N 2.144 123.315 121.223 -0.087 0.000 2.499 240 L HA 0.171 4.511 4.340 0.000 0.000 0.273 240 L C -1.111 175.723 176.870 -0.059 0.000 1.195 240 L CA -1.349 53.380 54.840 -0.185 0.000 0.882 240 L CB -0.300 41.421 42.059 -0.565 0.000 1.133 240 L HN 0.084 nan 8.230 nan 0.000 0.483 241 P HA 0.075 nan 4.420 nan 0.000 0.268 241 P C -0.765 176.634 177.300 0.165 0.000 1.204 241 P CA -0.103 63.041 63.100 0.073 0.000 0.768 241 P CB 1.177 32.906 31.700 0.047 0.000 0.842 242 V N 2.875 122.893 119.914 0.175 0.000 2.513 242 V HA 0.742 4.862 4.120 0.000 0.000 0.299 242 V C 0.894 177.046 176.094 0.097 0.000 1.035 242 V CA -0.090 62.322 62.300 0.187 0.000 0.889 242 V CB 1.646 33.564 31.823 0.158 0.000 0.988 242 V HN 0.909 nan 8.190 nan 0.000 0.440 243 G N 1.819 110.664 108.800 0.075 0.000 3.222 243 G HA2 0.426 4.386 3.960 0.000 0.000 0.263 243 G HA3 0.426 4.386 3.960 0.000 0.000 0.263 243 G C 0.047 174.962 174.900 0.025 0.000 1.312 243 G CA -0.317 44.811 45.100 0.045 0.000 0.934 243 G HN 0.541 nan 8.290 nan 0.000 0.577 244 Q N -0.309 119.502 119.800 0.019 0.000 1.817 244 Q HA -0.263 4.077 4.340 0.000 0.000 0.290 244 Q C 2.192 178.193 176.000 0.000 0.000 1.048 244 Q CA 2.165 57.974 55.803 0.009 0.000 0.889 244 Q CB -0.383 28.361 28.738 0.010 0.000 0.991 244 Q HN 0.462 nan 8.270 nan 0.000 0.416 245 N N 0.202 118.902 118.700 0.000 0.000 2.334 245 N HA -0.073 4.667 4.740 0.000 0.000 0.187 245 N C 0.736 176.233 175.510 -0.021 0.000 1.016 245 N CA 1.362 54.408 53.050 -0.007 0.000 0.879 245 N CB -0.085 38.403 38.487 0.002 0.000 0.965 245 N HN 0.512 nan 8.380 nan 0.000 0.438 246 G N -1.412 107.367 108.800 -0.034 0.000 2.295 246 G HA2 -0.175 3.785 3.960 0.000 0.000 0.195 246 G HA3 -0.175 3.785 3.960 0.000 0.000 0.195 246 G C -1.023 173.883 174.900 0.009 0.000 1.269 246 G CA -0.682 44.359 45.100 -0.098 0.000 1.170 246 G HN 0.155 nan 8.290 nan 0.000 0.511 247 Y N 0.562 120.872 120.300 0.017 0.000 2.712 247 Y HA 0.319 4.869 4.550 0.000 0.000 0.333 247 Y C 1.413 177.323 175.900 0.017 0.000 1.225 247 Y CA -0.157 57.954 58.100 0.019 0.000 1.499 247 Y CB 0.381 38.855 38.460 0.023 0.000 1.288 247 Y HN 0.286 nan 8.280 nan 0.000 0.575 248 I N 6.133 126.820 120.570 0.196 0.000 2.308 248 I HA 0.129 4.299 4.170 0.000 0.000 0.293 248 I C -0.609 175.553 176.117 0.076 0.000 1.078 248 I CA 0.248 61.608 61.300 0.101 0.000 1.292 248 I CB 0.006 38.048 38.000 0.070 0.000 1.423 248 I HN 0.340 nan 8.210 nan 0.000 0.493 249 L N 8.641 129.905 121.223 0.068 0.000 2.408 249 L HA 0.507 4.847 4.340 0.000 0.000 0.268 249 L C -2.355 174.530 176.870 0.025 0.000 0.986 249 L CA -1.874 52.992 54.840 0.044 0.000 0.820 249 L CB 2.290 44.389 42.059 0.066 0.000 1.303 249 L HN 0.353 nan 8.230 nan 0.000 0.411 250 P HA 0.158 nan 4.420 nan 0.000 0.273 250 P C 0.702 177.999 177.300 -0.005 0.000 1.428 250 P CA -0.226 62.872 63.100 -0.004 0.000 0.995 250 P CB 0.688 32.379 31.700 -0.016 0.000 1.286 251 L N 2.670 123.893 121.223 -0.000 0.000 2.079 251 L HA -0.176 4.164 4.340 0.000 0.000 0.210 251 L C 2.412 179.273 176.870 -0.015 0.000 1.081 251 L CA 1.393 56.233 54.840 0.001 0.000 0.752 251 L CB -0.539 41.523 42.059 0.006 0.000 0.896 251 L HN 0.272 nan 8.230 nan 0.000 0.433 252 I N -0.476 120.074 120.570 -0.033 0.000 2.233 252 I HA -0.243 3.927 4.170 0.000 0.000 0.243 252 I C 2.111 178.179 176.117 -0.081 0.000 1.093 252 I CA 1.024 62.289 61.300 -0.058 0.000 1.380 252 I CB -0.429 37.527 38.000 -0.074 0.000 1.067 252 I HN 0.207 nan 8.210 nan 0.000 0.413 253 D N 1.308 121.660 120.400 -0.081 0.000 2.106 253 D HA -0.178 4.462 4.640 0.000 0.000 0.191 253 D C 2.166 178.437 176.300 -0.050 0.000 0.997 253 D CA 1.478 55.423 54.000 -0.092 0.000 0.834 253 D CB -0.396 40.367 40.800 -0.062 0.000 0.956 253 D HN 0.270 nan 8.370 nan 0.000 0.448 254 L N 0.311 121.526 121.223 -0.013 0.000 2.551 254 L HA -0.015 4.325 4.340 0.000 0.000 0.228 254 L C 1.527 178.417 176.870 0.033 0.000 1.153 254 L CA 0.718 55.572 54.840 0.023 0.000 0.851 254 L CB -0.241 41.837 42.059 0.032 0.000 0.959 254 L HN 0.031 nan 8.230 nan 0.000 0.451 255 S N -3.262 112.440 115.700 0.003 0.000 2.663 255 S HA 0.179 4.649 4.470 0.000 0.000 0.243 255 S C 0.503 175.092 174.600 -0.019 0.000 1.009 255 S CA -0.559 57.645 58.200 0.006 0.000 0.988 255 S CB 0.179 63.381 63.200 0.003 0.000 0.896 255 S HN 0.085 nan 8.310 nan 0.000 0.502 256 T N 2.825 117.354 114.554 -0.041 0.000 2.855 256 T HA 0.598 4.948 4.350 0.000 0.000 0.281 256 T C -0.568 174.109 174.700 -0.038 0.000 1.007 256 T CA -0.593 61.461 62.100 -0.076 0.000 1.009 256 T CB 1.326 70.075 68.868 -0.197 0.000 0.983 256 T HN 0.254 nan 8.240 nan 0.000 0.455 257 L N 3.025 124.225 121.223 -0.039 0.000 2.295 257 L HA 0.490 4.830 4.340 0.000 0.000 0.285 257 L C -0.997 175.942 176.870 0.114 0.000 1.035 257 L CA -1.125 53.669 54.840 -0.077 0.000 0.806 257 L CB 0.828 42.732 42.059 -0.258 0.000 1.214 257 L HN 0.625 nan 8.230 nan 0.000 0.426 258 Y N 4.248 124.585 120.300 0.061 0.000 2.402 258 Y HA 0.484 5.034 4.550 0.000 0.000 0.332 258 Y C -0.879 174.965 175.900 -0.094 0.000 0.960 258 Y CA -1.154 57.041 58.100 0.158 0.000 1.228 258 Y CB 0.618 39.305 38.460 0.378 0.000 1.120 258 Y HN 0.529 nan 8.280 nan 0.000 0.491 259 N N 5.057 123.321 118.700 -0.727 0.000 2.312 259 N HA 0.553 5.293 4.740 0.000 0.000 0.296 259 N C -1.897 173.103 175.510 -0.851 0.000 1.193 259 N CA -0.627 51.924 53.050 -0.832 0.000 0.773 259 N CB 2.305 40.300 38.487 -0.819 0.000 1.435 259 N HN 0.485 nan 8.380 nan 0.000 0.484 260 L N 0.727 121.651 121.223 -0.498 0.000 2.365 260 L HA 0.521 4.861 4.340 0.000 0.000 0.273 260 L C 0.021 176.874 176.870 -0.027 0.000 1.000 260 L CA -0.214 54.504 54.840 -0.204 0.000 0.819 260 L CB 1.454 43.358 42.059 -0.260 0.000 1.284 260 L HN 0.478 nan 8.230 nan 0.000 0.418 261 E N 2.077 122.398 120.200 0.203 0.000 2.412 261 E HA 0.477 4.827 4.350 0.000 0.000 0.279 261 E C -1.536 175.153 176.600 0.149 0.000 0.984 261 E CA -0.915 55.600 56.400 0.191 0.000 0.788 261 E CB 2.975 32.855 29.700 0.299 0.000 1.277 261 E HN 0.644 nan 8.360 nan 0.000 0.455 262 N N -0.135 118.589 118.700 0.040 0.000 2.455 262 N HA 0.533 5.273 4.740 0.000 0.000 0.278 262 N C -1.266 174.272 175.510 0.046 0.000 1.291 262 N CA -0.576 52.429 53.050 -0.076 0.000 0.780 262 N CB 2.109 40.428 38.487 -0.281 0.000 1.520 262 N HN 0.490 nan 8.380 nan 0.000 0.486 263 S N -1.263 114.474 115.700 0.061 0.000 2.656 263 S HA 0.862 5.332 4.470 0.000 0.000 0.273 263 S C -1.497 173.172 174.600 0.114 0.000 1.168 263 S CA -0.960 57.304 58.200 0.108 0.000 0.817 263 S CB 1.237 64.525 63.200 0.147 0.000 1.146 263 S HN 1.035 nan 8.310 nan 0.000 0.475 264 A N 0.948 123.841 122.820 0.121 0.000 2.355 264 A HA 0.809 5.129 4.320 0.000 0.000 0.317 264 A C -1.024 176.637 177.584 0.130 0.000 1.094 264 A CA -0.676 51.439 52.037 0.130 0.000 0.764 264 A CB 1.254 20.332 19.000 0.130 0.000 1.230 264 A HN 0.613 nan 8.150 nan 0.000 0.448 265 Q N 0.389 120.285 119.800 0.159 0.000 2.353 265 Q HA 0.736 5.076 4.340 0.000 0.000 0.268 265 Q C -0.552 175.596 176.000 0.247 0.000 1.045 265 Q CA -0.438 55.504 55.803 0.232 0.000 0.811 265 Q CB 2.218 31.144 28.738 0.312 0.000 1.305 265 Q HN 0.978 nan 8.270 nan 0.000 0.447 266 A N -0.283 122.693 122.820 0.259 0.000 2.435 266 A HA 0.911 5.231 4.320 0.000 0.000 0.296 266 A C 0.306 178.036 177.584 0.243 0.000 1.147 266 A CA -0.168 51.942 52.037 0.122 0.000 0.775 266 A CB 1.541 20.580 19.000 0.066 0.000 1.340 266 A HN 0.975 nan 8.150 nan 0.000 0.427 267 G N -0.867 107.968 108.800 0.059 0.000 2.157 267 G HA2 0.022 3.982 3.960 0.000 0.000 0.118 267 G HA3 0.022 3.982 3.960 0.000 0.000 0.118 267 G C -0.459 174.488 174.900 0.079 0.000 1.032 267 G CA -0.124 45.083 45.100 0.178 0.000 0.697 267 G HN 0.742 nan 8.290 nan 0.000 0.495 268 L N 1.975 123.004 121.223 -0.324 0.000 2.349 268 L HA 0.735 5.075 4.340 0.000 0.000 0.275 268 L C 0.899 177.691 176.870 -0.131 0.000 1.115 268 L CA 0.461 55.070 54.840 -0.384 0.000 0.820 268 L CB 1.618 43.293 42.059 -0.641 0.000 1.135 268 L HN 0.403 nan 8.230 nan 0.000 0.445 269 T N 0.380 114.891 114.554 -0.071 0.000 2.933 269 T HA 0.538 4.888 4.350 0.000 0.000 0.305 269 T C -2.830 171.843 174.700 -0.045 0.000 1.092 269 T CA -2.338 59.740 62.100 -0.036 0.000 1.008 269 T CB 1.803 70.670 68.868 -0.003 0.000 1.102 269 T HN 0.140 nan 8.240 nan 0.000 0.469 270 P HA 0.126 nan 4.420 nan 0.000 0.261 270 P C 0.216 177.490 177.300 -0.043 0.000 1.173 270 P CA 0.733 63.809 63.100 -0.040 0.000 0.760 270 P CB -0.170 31.515 31.700 -0.024 0.000 0.783 271 N N -1.132 117.527 118.700 -0.067 0.000 2.778 271 N HA -0.154 4.586 4.740 0.000 0.000 0.249 271 N C -0.687 174.792 175.510 -0.051 0.000 1.069 271 N CA 0.296 53.307 53.050 -0.064 0.000 0.831 271 N CB -1.407 37.063 38.487 -0.027 0.000 1.142 271 N HN 0.130 nan 8.380 nan 0.000 0.573 272 V N 0.618 120.501 119.914 -0.053 0.000 2.513 272 V HA 0.259 4.379 4.120 0.000 0.000 0.299 272 V C 0.017 176.095 176.094 -0.026 0.000 1.035 272 V CA -0.714 61.576 62.300 -0.016 0.000 0.889 272 V CB 1.799 33.630 31.823 0.014 0.000 0.988 272 V HN 0.015 nan 8.190 nan 0.000 0.440 273 D N 3.237 123.640 120.400 0.005 0.000 2.382 273 D HA 0.144 4.784 4.640 0.000 0.000 0.259 273 D C -0.549 175.781 176.300 0.051 0.000 1.224 273 D CA 0.404 54.408 54.000 0.007 0.000 0.894 273 D CB 0.423 41.261 40.800 0.064 0.000 1.127 273 D HN 0.349 nan 8.370 nan 0.000 0.487 274 F N 3.665 123.534 119.950 -0.136 0.000 2.391 274 F HA 0.304 4.831 4.527 0.000 0.000 0.359 274 F C -0.618 175.127 175.800 -0.091 0.000 1.122 274 F CA -0.745 57.185 58.000 -0.116 0.000 1.120 274 F CB 0.724 39.624 39.000 -0.167 0.000 1.142 274 F HN -0.004 nan 8.300 nan 0.000 0.483 275 V N 7.072 126.729 119.914 -0.428 0.000 2.384 275 V HA 0.362 4.482 4.120 0.000 0.000 0.287 275 V C -0.577 175.266 176.094 -0.419 0.000 1.020 275 V CA -0.875 61.237 62.300 -0.313 0.000 0.850 275 V CB 1.445 33.148 31.823 -0.200 0.000 0.987 275 V HN 0.484 nan 8.190 nan 0.000 0.436 276 V N 5.312 125.076 119.914 -0.250 0.000 2.294 276 V HA 0.307 4.427 4.120 0.000 0.000 0.272 276 V C 0.199 176.161 176.094 -0.220 0.000 1.027 276 V CA -0.699 61.467 62.300 -0.224 0.000 0.823 276 V CB 1.094 32.858 31.823 -0.098 0.000 1.030 276 V HN 0.805 nan 8.190 nan 0.000 0.457 277 Q N 2.858 122.536 119.800 -0.204 0.000 2.364 277 Q HA 0.209 4.549 4.340 0.000 0.000 0.267 277 Q C -0.681 175.165 176.000 -0.257 0.000 0.999 277 Q CA 0.125 55.827 55.803 -0.168 0.000 0.886 277 Q CB 0.869 29.534 28.738 -0.122 0.000 1.243 277 Q HN 0.623 nan 8.270 nan 0.000 0.415 278 Y N 0.072 120.251 120.300 -0.202 0.000 2.402 278 Y HA 0.159 4.709 4.550 0.000 0.000 0.333 278 Y C 0.722 176.479 175.900 -0.238 0.000 1.076 278 Y CA -0.349 57.507 58.100 -0.407 0.000 1.299 278 Y CB 0.796 38.937 38.460 -0.531 0.000 1.197 278 Y HN 0.616 nan 8.280 nan 0.000 0.517 279 A N 5.094 127.857 122.820 -0.095 0.000 2.785 279 A HA 0.080 4.400 4.320 0.000 0.000 0.294 279 A C 0.143 177.624 177.584 -0.171 0.000 1.597 279 A CA -0.680 51.284 52.037 -0.121 0.000 1.283 279 A CB -1.208 17.674 19.000 -0.197 0.000 1.088 279 A HN 0.782 nan 8.150 nan 0.000 0.568 280 N N 0.728 119.350 118.700 -0.130 0.000 2.265 280 N HA 0.146 4.886 4.740 0.000 0.000 0.231 280 N C 0.871 176.273 175.510 -0.180 0.000 1.266 280 N CA 0.512 53.502 53.050 -0.099 0.000 0.862 280 N CB 0.154 38.573 38.487 -0.113 0.000 1.100 280 N HN 0.539 nan 8.380 nan 0.000 0.439 281 L N -1.980 119.202 121.223 -0.068 0.000 2.614 281 L HA -0.259 4.081 4.340 0.000 0.000 0.448 281 L C -0.115 176.950 176.870 0.324 0.000 0.707 281 L CA 1.325 56.210 54.840 0.075 0.000 3.083 281 L CB -1.693 40.349 42.059 -0.029 0.000 0.738 281 L HN 0.653 nan 8.230 nan 0.000 0.734 282 Y N 0.409 120.710 120.300 0.001 0.000 2.326 282 Y HA 0.382 4.932 4.550 0.000 0.000 0.333 282 Y C 0.981 176.853 175.900 -0.047 0.000 1.240 282 Y CA -0.733 57.215 58.100 -0.253 0.000 1.365 282 Y CB 0.448 38.259 38.460 -1.082 0.000 1.289 282 Y HN -0.037 nan 8.280 nan 0.000 0.548 283 R N 2.503 123.070 120.500 0.111 0.000 2.278 283 R HA 0.212 4.552 4.340 0.000 0.000 0.322 283 R C -1.802 174.550 176.300 0.087 0.000 1.058 283 R CA -0.495 55.673 56.100 0.114 0.000 0.991 283 R CB 0.118 30.423 30.300 0.009 0.000 1.140 283 R HN 0.482 nan 8.270 nan 0.000 0.518 284 Y N 3.263 123.677 120.300 0.190 0.000 2.531 284 Y HA 0.025 4.575 4.550 0.000 0.000 0.347 284 Y C 1.323 177.296 175.900 0.120 0.000 1.024 284 Y CA -0.231 57.997 58.100 0.213 0.000 1.306 284 Y CB 0.478 39.077 38.460 0.233 0.000 1.149 284 Y HN 0.483 nan 8.280 nan 0.000 0.527 285 L N 1.905 123.249 121.223 0.201 0.000 2.162 285 L HA 0.013 4.353 4.340 0.000 0.000 0.205 285 L C 0.795 177.782 176.870 0.194 0.000 1.086 285 L CA 0.679 55.577 54.840 0.097 0.000 0.778 285 L CB -0.131 41.895 42.059 -0.055 0.000 0.928 285 L HN 0.624 nan 8.230 nan 0.000 0.446 286 S N -2.044 113.836 115.700 0.299 0.000 2.570 286 S HA 0.596 5.066 4.470 0.000 0.000 0.270 286 S C -0.626 174.185 174.600 0.352 0.000 1.149 286 S CA -0.699 57.654 58.200 0.255 0.000 0.837 286 S CB 2.343 65.738 63.200 0.325 0.000 1.124 286 S HN -0.073 nan 8.310 nan 0.000 0.465 287 T N 1.996 116.673 114.554 0.205 0.000 2.921 287 T HA 0.595 4.945 4.350 0.000 0.000 0.297 287 T C -0.924 173.767 174.700 -0.016 0.000 1.013 287 T CA -0.419 61.752 62.100 0.120 0.000 0.990 287 T CB 0.865 69.831 68.868 0.163 0.000 1.023 287 T HN 0.660 nan 8.240 nan 0.000 0.447 288 I N 2.333 122.836 120.570 -0.112 0.000 2.465 288 I HA 0.700 4.870 4.170 0.000 0.000 0.291 288 I C -0.275 175.710 176.117 -0.220 0.000 1.014 288 I CA -1.010 60.261 61.300 -0.048 0.000 1.093 288 I CB 1.719 39.788 38.000 0.115 0.000 1.267 288 I HN 0.717 nan 8.210 nan 0.000 0.431 289 A N 6.502 129.233 122.820 -0.147 0.000 2.335 289 A HA 0.736 5.056 4.320 0.000 0.000 0.304 289 A C -1.001 176.658 177.584 0.125 0.000 1.118 289 A CA -0.470 51.496 52.037 -0.118 0.000 0.757 289 A CB 1.285 20.135 19.000 -0.251 0.000 1.188 289 A HN 0.406 nan 8.150 nan 0.000 0.460 290 V N 3.450 123.452 119.914 0.148 0.000 2.347 290 V HA 0.292 4.412 4.120 0.000 0.000 0.280 290 V C -0.622 175.646 176.094 0.291 0.000 1.021 290 V CA -0.400 62.029 62.300 0.215 0.000 0.847 290 V CB 1.129 33.034 31.823 0.138 0.000 0.990 290 V HN 0.779 nan 8.190 nan 0.000 0.444 291 F N 5.329 125.360 119.950 0.136 0.000 2.515 291 F HA 0.356 4.883 4.527 0.000 0.000 0.353 291 F C 0.466 176.134 175.800 -0.220 0.000 1.213 291 F CA -1.755 56.244 58.000 -0.001 0.000 1.194 291 F CB 0.136 39.169 39.000 0.055 0.000 1.488 291 F HN 0.605 nan 8.300 nan 0.000 0.619 292 D N 4.166 124.536 120.400 -0.051 0.000 2.435 292 D HA -0.025 4.615 4.640 0.000 0.000 0.230 292 D C -0.092 175.885 176.300 -0.538 0.000 1.215 292 D CA 0.055 53.695 54.000 -0.600 0.000 0.947 292 D CB -0.307 40.374 40.800 -0.197 0.000 1.048 292 D HN 0.253 nan 8.370 nan 0.000 0.512 293 N N 2.835 120.981 118.700 -0.923 0.000 3.050 293 N HA 0.203 4.943 4.740 0.000 0.000 0.289 293 N C 0.792 176.016 175.510 -0.476 0.000 1.209 293 N CA 0.461 53.028 53.050 -0.804 0.000 1.154 293 N CB -0.452 37.347 38.487 -1.147 0.000 1.444 293 N HN 0.614 nan 8.380 nan 0.000 0.529 294 G N 0.904 109.517 108.800 -0.312 0.000 2.273 294 G HA2 -0.215 3.745 3.960 0.000 0.000 0.280 294 G HA3 -0.215 3.745 3.960 0.000 0.000 0.280 294 G C 0.957 175.735 174.900 -0.203 0.000 1.047 294 G CA 0.524 45.504 45.100 -0.201 0.000 0.869 294 G HN 1.118 nan 8.290 nan 0.000 0.502 295 G N -2.403 106.231 108.800 -0.277 0.000 2.195 295 G HA2 -0.044 3.916 3.960 0.000 0.000 0.246 295 G HA3 -0.044 3.916 3.960 0.000 0.000 0.246 295 G C 0.432 175.218 174.900 -0.191 0.000 0.984 295 G CA 0.653 45.663 45.100 -0.150 0.000 0.633 295 G HN 1.727 nan 8.290 nan 0.000 0.525 296 S N 0.149 115.606 115.700 -0.405 0.000 2.489 296 S HA 0.765 5.235 4.470 0.000 0.000 0.291 296 S C -0.817 173.402 174.600 -0.636 0.000 1.151 296 S CA -0.323 57.683 58.200 -0.324 0.000 1.082 296 S CB 0.871 63.910 63.200 -0.269 0.000 1.019 296 S HN 0.305 nan 8.310 nan 0.000 0.492 297 F N 2.973 122.815 119.950 -0.180 0.000 2.445 297 F HA 0.437 4.964 4.527 0.000 0.000 0.348 297 F C 0.458 176.192 175.800 -0.110 0.000 1.125 297 F CA -0.859 57.043 58.000 -0.163 0.000 0.983 297 F CB 1.138 40.045 39.000 -0.155 0.000 1.198 297 F HN 0.385 nan 8.300 nan 0.000 0.436 298 N N 1.462 120.155 118.700 -0.013 0.000 2.417 298 N HA 0.491 5.231 4.740 0.000 0.000 0.300 298 N C -0.429 175.143 175.510 0.104 0.000 1.102 298 N CA -0.677 52.386 53.050 0.022 0.000 0.886 298 N CB 2.219 40.680 38.487 -0.043 0.000 1.203 298 N HN 0.569 nan 8.380 nan 0.000 0.496 299 A N 0.666 123.546 122.820 0.100 0.000 3.063 299 A HA 0.456 4.776 4.320 0.000 0.000 0.263 299 A C 1.360 179.052 177.584 0.181 0.000 1.736 299 A CA 0.327 52.444 52.037 0.133 0.000 1.408 299 A CB -1.424 17.635 19.000 0.098 0.000 1.108 299 A HN 0.911 nan 8.150 nan 0.000 0.621 300 G N 1.102 110.071 108.800 0.281 0.000 2.302 300 G HA2 -0.423 3.537 3.960 0.000 0.000 0.263 300 G HA3 -0.423 3.537 3.960 0.000 0.000 0.263 300 G C 1.358 176.339 174.900 0.135 0.000 0.995 300 G CA 1.575 46.829 45.100 0.258 0.000 0.622 300 G HN 1.578 nan 8.290 nan 0.000 0.538 301 T N -0.693 113.922 114.554 0.102 0.000 3.025 301 T HA 0.039 4.389 4.350 0.000 0.000 0.270 301 T C 1.489 176.214 174.700 0.043 0.000 1.126 301 T CA 1.874 64.010 62.100 0.059 0.000 1.105 301 T CB -0.234 68.658 68.868 0.041 0.000 0.884 301 T HN 0.622 nan 8.240 nan 0.000 0.522 302 D N 0.313 120.748 120.400 0.059 0.000 2.368 302 D HA 0.249 4.889 4.640 0.000 0.000 0.218 302 D C 0.174 176.550 176.300 0.126 0.000 1.112 302 D CA -0.496 53.544 54.000 0.067 0.000 0.834 302 D CB -0.286 40.514 40.800 -0.001 0.000 0.953 302 D HN 0.482 nan 8.370 nan 0.000 0.505 303 I N 0.480 121.081 120.570 0.053 0.000 2.545 303 I HA 0.222 4.392 4.170 0.000 0.000 0.292 303 I C 0.605 176.667 176.117 -0.092 0.000 1.040 303 I CA -0.863 60.399 61.300 -0.063 0.000 1.068 303 I CB 2.141 40.046 38.000 -0.158 0.000 1.251 303 I HN -0.271 nan 8.210 nan 0.000 0.424 304 N N 3.843 122.437 118.700 -0.176 0.000 2.220 304 N HA 0.010 4.750 4.740 0.000 0.000 0.182 304 N C -0.572 174.932 175.510 -0.011 0.000 1.023 304 N CA 1.356 54.341 53.050 -0.108 0.000 0.856 304 N CB 0.274 38.650 38.487 -0.185 0.000 0.997 304 N HN 0.627 nan 8.380 nan 0.000 0.429 305 Y N -1.866 118.361 120.300 -0.122 0.000 2.713 305 Y HA 0.642 5.192 4.550 0.000 0.000 0.335 305 Y C -1.768 173.965 175.900 -0.278 0.000 1.222 305 Y CA -1.462 56.551 58.100 -0.145 0.000 1.061 305 Y CB 0.486 38.901 38.460 -0.075 0.000 1.314 305 Y HN -0.281 nan 8.280 nan 0.000 0.453 306 L N 1.600 122.778 121.223 -0.075 0.000 2.333 306 L HA 0.927 5.267 4.340 0.000 0.000 0.263 306 L C -0.142 176.614 176.870 -0.191 0.000 1.014 306 L CA -0.547 54.008 54.840 -0.474 0.000 0.820 306 L CB 2.217 43.498 42.059 -1.298 0.000 1.352 306 L HN 0.897 nan 8.230 nan 0.000 0.421 307 S N -0.162 115.323 115.700 -0.358 0.000 2.636 307 S HA 0.545 5.015 4.470 0.000 0.000 0.266 307 S C -2.096 172.385 174.600 -0.199 0.000 1.147 307 S CA -0.636 57.532 58.200 -0.053 0.000 0.815 307 S CB 1.530 64.725 63.200 -0.007 0.000 1.119 307 S HN 0.576 nan 8.310 nan 0.000 0.470 308 Q N 1.247 121.040 119.800 -0.011 0.000 2.330 308 Q HA 0.543 4.883 4.340 0.000 0.000 0.269 308 Q C -0.945 175.042 176.000 -0.021 0.000 1.022 308 Q CA -0.584 55.233 55.803 0.023 0.000 0.796 308 Q CB 2.252 31.054 28.738 0.107 0.000 1.271 308 Q HN 0.551 nan 8.270 nan 0.000 0.450 309 R N 1.108 121.590 120.500 -0.030 0.000 2.686 309 R HA 0.555 4.895 4.340 0.000 0.000 0.283 309 R C -0.848 175.390 176.300 -0.103 0.000 0.978 309 R CA -0.227 55.829 56.100 -0.074 0.000 0.897 309 R CB 1.702 31.953 30.300 -0.080 0.000 1.192 309 R HN 0.744 nan 8.270 nan 0.000 0.457 310 T N -0.074 114.398 114.554 -0.136 0.000 2.948 310 T HA 0.517 4.867 4.350 0.000 0.000 0.285 310 T C 0.440 175.037 174.700 -0.172 0.000 1.019 310 T CA -0.668 61.345 62.100 -0.145 0.000 1.013 310 T CB 1.609 70.374 68.868 -0.171 0.000 1.117 310 T HN 0.624 nan 8.240 nan 0.000 0.533 311 A N 1.941 124.677 122.820 -0.140 0.000 3.092 311 A HA 0.262 4.582 4.320 0.000 0.000 0.278 311 A C 0.557 178.086 177.584 -0.093 0.000 1.956 311 A CA -0.340 51.597 52.037 -0.167 0.000 1.501 311 A CB -1.607 17.342 19.000 -0.086 0.000 0.977 311 A HN 0.716 nan 8.150 nan 0.000 0.607 312 N N -0.484 118.174 118.700 -0.071 0.000 1.938 312 N HA 0.153 4.893 4.740 0.000 0.000 0.225 312 N C -0.273 175.416 175.510 0.298 0.000 1.400 312 N CA -0.068 53.051 53.050 0.114 0.000 0.772 312 N CB 0.115 38.651 38.487 0.082 0.000 1.124 312 N HN 0.401 nan 8.380 nan 0.000 0.513 313 F N -0.424 119.511 119.950 -0.025 0.000 2.737 313 F HA -0.215 4.312 4.527 0.000 0.000 0.288 313 F C 0.276 176.054 175.800 -0.037 0.000 0.708 313 F CA 0.147 58.130 58.000 -0.028 0.000 1.483 313 F CB -1.925 37.061 39.000 -0.022 0.000 1.745 313 F HN -0.080 nan 8.300 nan 0.000 0.354 314 S N 1.106 116.845 115.700 0.066 0.000 2.422 314 S HA 0.328 4.798 4.470 0.000 0.000 0.298 314 S C -0.082 174.501 174.600 -0.029 0.000 1.118 314 S CA -0.647 57.563 58.200 0.016 0.000 1.083 314 S CB 0.511 63.710 63.200 -0.001 0.000 0.971 314 S HN 0.182 nan 8.310 nan 0.000 0.478 315 D N 3.360 123.743 120.400 -0.029 0.000 2.264 315 D HA 0.151 4.791 4.640 0.000 0.000 0.250 315 D C 1.116 177.386 176.300 -0.050 0.000 1.113 315 D CA -0.010 53.962 54.000 -0.046 0.000 0.871 315 D CB 1.769 42.534 40.800 -0.058 0.000 1.167 315 D HN 0.711 nan 8.370 nan 0.000 0.447 316 T N -0.455 114.066 114.554 -0.055 0.000 3.065 316 T HA 0.005 4.355 4.350 0.000 0.000 0.252 316 T C 0.976 175.651 174.700 -0.040 0.000 1.099 316 T CA -0.125 61.940 62.100 -0.058 0.000 1.063 316 T CB 0.170 68.987 68.868 -0.085 0.000 0.948 316 T HN 0.592 nan 8.240 nan 0.000 0.506 317 R N 0.278 120.769 120.500 -0.015 0.000 2.714 317 R HA 0.309 4.649 4.340 0.000 0.000 0.214 317 R C -0.870 175.482 176.300 0.087 0.000 1.474 317 R CA -0.648 55.457 56.100 0.008 0.000 1.435 317 R CB -0.316 29.960 30.300 -0.039 0.000 1.517 317 R HN 0.085 nan 8.270 nan 0.000 0.748 318 K N 2.992 123.403 120.400 0.019 0.000 2.292 318 K HA 0.280 4.600 4.320 0.000 0.000 0.290 318 K C -0.947 175.667 176.600 0.023 0.000 1.083 318 K CA -0.169 56.106 56.287 -0.020 0.000 0.918 318 K CB 0.433 32.817 32.500 -0.193 0.000 1.089 318 K HN 0.447 nan 8.250 nan 0.000 0.473 319 L N 3.380 124.710 121.223 0.177 0.000 2.370 319 L HA 0.354 4.694 4.340 0.000 0.000 0.266 319 L C -0.291 176.716 176.870 0.228 0.000 1.002 319 L CA -1.384 53.582 54.840 0.209 0.000 0.818 319 L CB 1.928 44.172 42.059 0.309 0.000 1.325 319 L HN 0.716 nan 8.230 nan 0.000 0.418 320 D N 0.704 121.210 120.400 0.176 0.000 2.368 320 D HA 0.127 4.767 4.640 0.000 0.000 0.240 320 D C -2.096 174.314 176.300 0.184 0.000 1.169 320 D CA -1.141 52.955 54.000 0.160 0.000 0.906 320 D CB 0.623 41.496 40.800 0.122 0.000 1.187 320 D HN 0.208 nan 8.370 nan 0.000 0.435 321 P HA -0.197 nan 4.420 nan 0.000 0.216 321 P C 1.006 178.470 177.300 0.273 0.000 1.153 321 P CA 1.502 64.699 63.100 0.162 0.000 0.858 321 P CB 0.111 31.870 31.700 0.098 0.000 0.789 322 K N -1.212 119.311 120.400 0.206 0.000 2.097 322 K HA -0.048 4.272 4.320 0.000 0.000 0.205 322 K C 1.913 178.633 176.600 0.201 0.000 1.050 322 K CA 1.539 57.943 56.287 0.195 0.000 0.938 322 K CB -0.624 31.957 32.500 0.136 0.000 0.718 322 K HN 0.165 nan 8.250 nan 0.000 0.442 323 T N 0.467 115.138 114.554 0.194 0.000 2.904 323 T HA -0.142 4.208 4.350 0.000 0.000 0.267 323 T C 1.183 176.007 174.700 0.207 0.000 1.059 323 T CA 0.594 62.791 62.100 0.163 0.000 1.137 323 T CB -0.132 68.813 68.868 0.128 0.000 0.879 323 T HN 0.427 nan 8.240 nan 0.000 0.467 324 W N 2.277 123.644 121.300 0.111 0.000 2.355 324 W HA -0.088 4.572 4.660 0.000 0.000 0.309 324 W C 2.465 179.102 176.519 0.197 0.000 1.206 324 W CA 1.291 58.723 57.345 0.145 0.000 1.284 324 W CB -0.634 28.916 29.460 0.150 0.000 1.145 324 W HN 0.293 nan 8.180 nan 0.000 0.502 325 A N 0.943 124.058 122.820 0.491 0.000 1.933 325 A HA -0.087 4.233 4.320 0.000 0.000 0.218 325 A C 2.199 179.905 177.584 0.204 0.000 1.175 325 A CA 2.681 54.944 52.037 0.376 0.000 0.628 325 A CB -1.255 17.940 19.000 0.324 0.000 0.814 325 A HN 0.304 nan 8.150 nan 0.000 0.444 326 A N -0.821 122.090 122.820 0.151 0.000 1.908 326 A HA -0.212 4.108 4.320 0.000 0.000 0.218 326 A C 2.094 179.708 177.584 0.050 0.000 1.181 326 A CA 1.745 53.834 52.037 0.086 0.000 0.627 326 A CB -0.486 18.556 19.000 0.070 0.000 0.818 326 A HN 0.514 nan 8.150 nan 0.000 0.445 327 Q N -0.534 119.271 119.800 0.009 0.000 2.124 327 Q HA -0.124 4.216 4.340 0.000 0.000 0.202 327 Q C 2.115 178.131 176.000 0.026 0.000 0.977 327 Q CA 1.987 57.765 55.803 -0.041 0.000 0.850 327 Q CB -1.225 27.400 28.738 -0.188 0.000 0.901 327 Q HN 0.646 nan 8.270 nan 0.000 0.429 328 T N 1.052 115.660 114.554 0.092 0.000 2.821 328 T HA -0.053 4.297 4.350 0.000 0.000 0.267 328 T C 1.808 176.571 174.700 0.105 0.000 1.046 328 T CA 0.718 62.945 62.100 0.211 0.000 1.139 328 T CB -0.036 69.057 68.868 0.375 0.000 0.871 328 T HN 0.258 nan 8.240 nan 0.000 0.454 329 R N 0.702 121.243 120.500 0.070 0.000 2.152 329 R HA 0.037 4.377 4.340 0.000 0.000 0.232 329 R C 2.441 178.746 176.300 0.008 0.000 1.117 329 R CA 0.745 56.856 56.100 0.019 0.000 0.981 329 R CB -0.048 30.268 30.300 0.027 0.000 0.870 329 R HN 0.211 nan 8.270 nan 0.000 0.451 330 R N 0.132 120.647 120.500 0.026 0.000 2.189 330 R HA 0.022 4.362 4.340 0.000 0.000 0.218 330 R C 1.886 178.202 176.300 0.026 0.000 1.074 330 R CA 0.712 56.824 56.100 0.019 0.000 0.991 330 R CB 0.027 30.339 30.300 0.020 0.000 0.883 330 R HN 0.163 nan 8.270 nan 0.000 0.457 331 R N 0.507 121.037 120.500 0.049 0.000 2.105 331 R HA 0.140 4.480 4.340 0.000 0.000 0.214 331 R C 2.051 178.343 176.300 -0.013 0.000 1.091 331 R CA 0.837 56.977 56.100 0.066 0.000 1.007 331 R CB -0.034 30.384 30.300 0.196 0.000 0.912 331 R HN 0.311 nan 8.270 nan 0.000 0.450 332 I N -3.771 116.750 120.570 -0.082 0.000 4.050 332 I HA 0.472 4.642 4.170 0.000 0.000 0.327 332 I C 0.487 176.514 176.117 -0.151 0.000 1.473 332 I CA 0.105 61.301 61.300 -0.173 0.000 1.124 332 I CB 0.838 38.602 38.000 -0.393 0.000 1.129 332 I HN -0.026 nan 8.210 nan 0.000 0.428 333 A N 0.244 123.009 122.820 -0.093 0.000 2.861 333 A HA -0.222 4.098 4.320 0.000 0.000 0.261 333 A C 0.652 178.189 177.584 -0.079 0.000 1.351 333 A CA 1.708 53.703 52.037 -0.071 0.000 0.904 333 A CB -2.288 16.674 19.000 -0.065 0.000 1.076 333 A HN 0.803 nan 8.150 nan 0.000 0.729 334 T N -1.890 112.598 114.554 -0.110 0.000 2.654 334 T HA 0.498 4.848 4.350 0.000 0.000 0.303 334 T C -2.131 172.490 174.700 -0.132 0.000 1.656 334 T CA 0.137 62.175 62.100 -0.103 0.000 0.971 334 T CB 0.940 69.740 68.868 -0.114 0.000 1.811 334 T HN 0.285 nan 8.240 nan 0.000 0.483 335 D N 0.551 120.893 120.400 -0.097 0.000 2.217 335 D HA 0.516 5.156 4.640 0.000 0.000 0.248 335 D C -0.294 175.919 176.300 -0.146 0.000 1.008 335 D CA -0.132 53.831 54.000 -0.061 0.000 0.914 335 D CB 0.828 41.646 40.800 0.030 0.000 1.182 335 D HN 0.338 nan 8.370 nan 0.000 0.451 336 F N 0.570 120.462 119.950 -0.096 0.000 2.399 336 F HA 0.218 4.745 4.527 0.000 0.000 0.313 336 F C -1.339 174.366 175.800 -0.158 0.000 1.202 336 F CA -1.258 56.609 58.000 -0.222 0.000 1.192 336 F CB 0.058 38.820 39.000 -0.397 0.000 1.256 336 F HN 0.061 nan 8.300 nan 0.000 0.558 337 P HA -0.009 nan 4.420 nan 0.000 0.270 337 P C -1.157 176.179 177.300 0.061 0.000 1.227 337 P CA -0.259 62.911 63.100 0.118 0.000 0.788 337 P CB 0.334 32.203 31.700 0.282 0.000 0.926 338 K N 1.174 121.616 120.400 0.070 0.000 2.530 338 K HA 0.106 4.426 4.320 0.000 0.000 0.280 338 K C 1.297 177.958 176.600 0.102 0.000 1.004 338 K CA 1.288 57.617 56.287 0.069 0.000 1.071 338 K CB -0.765 31.793 32.500 0.098 0.000 0.876 338 K HN 0.861 nan 8.250 nan 0.000 0.487 339 G N 1.189 109.995 108.800 0.010 0.000 2.179 339 G HA2 -0.257 3.703 3.960 0.000 0.000 0.260 339 G HA3 -0.257 3.703 3.960 0.000 0.000 0.260 339 G C 0.033 174.848 174.900 -0.141 0.000 0.977 339 G CA 0.075 45.225 45.100 0.083 0.000 0.641 339 G HN 0.431 nan 8.290 nan 0.000 0.533 340 V N 1.050 120.734 119.914 -0.383 0.000 2.370 340 V HA 0.644 4.764 4.120 0.000 0.000 0.279 340 V C -0.268 175.442 176.094 -0.640 0.000 1.029 340 V CA -0.766 61.306 62.300 -0.380 0.000 0.870 340 V CB 0.803 32.401 31.823 -0.375 0.000 0.984 340 V HN 0.254 nan 8.190 nan 0.000 0.451 341 Y N 4.187 124.525 120.300 0.064 0.000 2.393 341 Y HA 0.617 5.167 4.550 0.000 0.000 0.341 341 Y C -0.500 175.572 175.900 0.288 0.000 0.988 341 Y CA -0.778 57.459 58.100 0.228 0.000 1.078 341 Y CB 1.831 40.348 38.460 0.095 0.000 1.203 341 Y HN 0.633 nan 8.280 nan 0.000 0.453 342 Y N 2.251 122.848 120.300 0.495 0.000 2.468 342 Y HA 0.676 5.226 4.550 0.000 0.000 0.342 342 Y C -1.196 175.020 175.900 0.528 0.000 1.021 342 Y CA -1.834 56.459 58.100 0.321 0.000 1.079 342 Y CB 1.733 40.295 38.460 0.170 0.000 1.226 342 Y HN 0.800 nan 8.280 nan 0.000 0.460 343 C N 6.590 125.660 119.300 -0.383 0.000 2.505 343 C HA 0.362 4.822 4.460 0.000 0.000 0.342 343 C C -1.315 173.301 174.990 -0.623 0.000 1.121 343 C CA -0.716 58.133 59.018 -0.281 0.000 1.306 343 C CB -0.057 27.902 27.740 0.364 0.000 1.897 343 C HN 0.888 nan 8.230 nan 0.000 0.446 344 D N 3.906 124.003 120.400 -0.506 0.000 2.280 344 D HA 0.300 4.940 4.640 0.000 0.000 0.243 344 D C 0.106 176.374 176.300 -0.053 0.000 1.129 344 D CA 0.323 54.194 54.000 -0.214 0.000 0.848 344 D CB 0.760 41.564 40.800 0.006 0.000 1.107 344 D HN 0.712 nan 8.370 nan 0.000 0.471 345 N N 3.418 122.131 118.700 0.021 0.000 2.377 345 N HA 0.094 4.834 4.740 0.000 0.000 0.259 345 N C 1.103 176.648 175.510 0.059 0.000 1.332 345 N CA -0.163 52.914 53.050 0.045 0.000 0.877 345 N CB 0.701 39.228 38.487 0.068 0.000 1.299 345 N HN 0.357 nan 8.380 nan 0.000 0.501 346 R N 0.533 121.074 120.500 0.068 0.000 2.073 346 R HA -0.066 4.274 4.340 0.000 0.000 0.234 346 R C 0.725 177.042 176.300 0.028 0.000 1.134 346 R CA 1.284 57.417 56.100 0.056 0.000 0.952 346 R CB 0.062 30.436 30.300 0.125 0.000 0.850 346 R HN 0.069 nan 8.270 nan 0.000 0.433 347 D N 0.233 120.659 120.400 0.043 0.000 2.224 347 D HA -0.029 4.611 4.640 0.000 0.000 0.205 347 D C 0.135 176.458 176.300 0.038 0.000 0.965 347 D CA 1.250 55.271 54.000 0.035 0.000 0.852 347 D CB 0.243 41.065 40.800 0.037 0.000 0.947 347 D HN 0.104 nan 8.370 nan 0.000 0.494 348 K N 0.635 121.066 120.400 0.050 0.000 2.827 348 K HA 0.278 4.598 4.320 0.000 0.000 0.186 348 K C -2.747 173.915 176.600 0.104 0.000 1.093 348 K CA -1.447 54.888 56.287 0.079 0.000 0.993 348 K CB 2.387 34.940 32.500 0.087 0.000 1.199 348 K HN -0.108 nan 8.250 nan 0.000 0.598 349 P HA -0.060 nan 4.420 nan 0.000 0.265 349 P C -0.076 177.349 177.300 0.207 0.000 1.187 349 P CA -0.114 63.056 63.100 0.117 0.000 0.766 349 P CB 0.450 32.189 31.700 0.065 0.000 0.820 350 I N 3.733 124.418 120.570 0.192 0.000 2.598 350 I HA -0.018 4.152 4.170 0.000 0.000 0.284 350 I C -0.003 176.334 176.117 0.367 0.000 1.140 350 I CA 0.361 61.770 61.300 0.182 0.000 1.420 350 I CB -1.067 36.731 38.000 -0.337 0.000 1.387 350 I HN 0.417 nan 8.210 nan 0.000 0.553 351 Y N 6.525 126.926 120.300 0.169 0.000 2.359 351 Y HA 0.216 4.766 4.550 0.000 0.000 0.336 351 Y C 0.317 176.142 175.900 -0.125 0.000 1.098 351 Y CA -1.335 56.773 58.100 0.014 0.000 1.272 351 Y CB 0.872 39.283 38.460 -0.080 0.000 1.112 351 Y HN 0.709 nan 8.280 nan 0.000 0.481 352 T N 2.350 116.805 114.554 -0.165 0.000 2.903 352 T HA 0.375 4.725 4.350 0.000 0.000 0.314 352 T C 0.850 175.211 174.700 -0.565 0.000 1.078 352 T CA 0.606 62.575 62.100 -0.219 0.000 1.114 352 T CB 0.825 69.637 68.868 -0.093 0.000 0.987 352 T HN 0.945 nan 8.240 nan 0.000 0.548 353 L N -1.097 119.883 121.223 -0.405 0.000 3.294 353 L HA -0.180 4.160 4.340 0.000 0.000 0.437 353 L C 1.614 178.246 176.870 -0.398 0.000 0.749 353 L CA 1.225 55.825 54.840 -0.400 0.000 2.510 353 L CB -1.496 40.250 42.059 -0.521 0.000 1.159 353 L HN 0.834 nan 8.230 nan 0.000 0.602 354 Q N 0.364 119.848 119.800 -0.528 0.000 2.391 354 Q HA 0.070 4.410 4.340 0.000 0.000 0.243 354 Q C -0.188 175.563 176.000 -0.416 0.000 0.874 354 Q CA 0.850 56.349 55.803 -0.506 0.000 0.950 354 Q CB 0.904 29.222 28.738 -0.700 0.000 1.103 354 Q HN 0.636 nan 8.270 nan 0.000 0.544 355 Y N -2.323 117.941 120.300 -0.060 0.000 2.988 355 Y HA 0.547 5.097 4.550 0.000 0.000 0.241 355 Y C -0.047 175.817 175.900 -0.060 0.000 0.904 355 Y CA -0.930 57.144 58.100 -0.044 0.000 1.146 355 Y CB -0.422 38.024 38.460 -0.023 0.000 1.178 355 Y HN 0.156 nan 8.280 nan 0.000 0.584 356 G N 1.762 110.624 108.800 0.103 0.000 2.907 356 G HA2 -0.275 3.685 3.960 0.000 0.000 0.242 356 G HA3 -0.275 3.685 3.960 0.000 0.000 0.242 356 G C -0.337 174.596 174.900 0.056 0.000 1.448 356 G CA -0.256 44.871 45.100 0.045 0.000 0.911 356 G HN 0.651 nan 8.290 nan 0.000 0.553 357 N N -0.860 117.839 118.700 -0.002 0.000 2.454 357 N HA 0.328 5.068 4.740 0.000 0.000 0.254 357 N C 0.244 175.756 175.510 0.004 0.000 1.228 357 N CA 0.265 53.311 53.050 -0.007 0.000 0.900 357 N CB 1.397 39.855 38.487 -0.048 0.000 1.089 357 N HN 0.585 nan 8.380 nan 0.000 0.449 358 V N -0.236 119.711 119.914 0.056 0.000 2.864 358 V HA 0.826 4.946 4.120 0.000 0.000 0.314 358 V C 0.602 176.822 176.094 0.210 0.000 1.073 358 V CA -0.869 61.474 62.300 0.071 0.000 0.956 358 V CB 2.116 33.951 31.823 0.020 0.000 1.023 358 V HN 0.811 nan 8.190 nan 0.000 0.435 359 G N 0.819 109.726 108.800 0.178 0.000 2.612 359 G HA2 0.652 4.612 3.960 0.000 0.000 0.298 359 G HA3 0.652 4.612 3.960 0.000 0.000 0.298 359 G C -1.958 173.072 174.900 0.216 0.000 1.336 359 G CA -0.587 44.599 45.100 0.143 0.000 0.953 359 G HN 0.479 nan 8.290 nan 0.000 0.482 360 F N 1.914 121.848 119.950 -0.028 0.000 2.408 360 F HA 0.657 5.184 4.527 0.000 0.000 0.344 360 F C -0.249 175.526 175.800 -0.042 0.000 1.112 360 F CA -0.478 57.542 58.000 0.034 0.000 1.096 360 F CB 1.687 40.656 39.000 -0.051 0.000 1.129 360 F HN 0.282 nan 8.300 nan 0.000 0.486 361 V N 6.448 126.063 119.914 -0.499 0.000 2.555 361 V HA 0.599 4.719 4.120 0.000 0.000 0.302 361 V C -0.873 174.998 176.094 -0.372 0.000 1.038 361 V CA -0.866 61.265 62.300 -0.282 0.000 0.887 361 V CB 1.679 33.420 31.823 -0.137 0.000 0.991 361 V HN 0.575 nan 8.190 nan 0.000 0.434 362 V N 3.747 123.548 119.914 -0.189 0.000 2.525 362 V HA 0.468 4.588 4.120 0.000 0.000 0.299 362 V C -0.413 175.486 176.094 -0.326 0.000 1.034 362 V CA -0.654 61.463 62.300 -0.304 0.000 0.863 362 V CB 2.021 33.668 31.823 -0.294 0.000 0.999 362 V HN 0.886 nan 8.190 nan 0.000 0.423 363 N N 6.715 125.083 118.700 -0.553 0.000 2.558 363 N HA 0.377 5.117 4.740 0.000 0.000 0.242 363 N C -2.778 172.448 175.510 -0.474 0.000 0.979 363 N CA -1.646 51.051 53.050 -0.589 0.000 0.931 363 N CB 2.539 40.335 38.487 -1.152 0.000 1.122 363 N HN 0.343 nan 8.380 nan 0.000 0.508 364 P HA 0.147 nan 4.420 nan 0.000 0.279 364 P C 0.165 177.397 177.300 -0.113 0.000 1.239 364 P CA -0.179 62.796 63.100 -0.208 0.000 0.789 364 P CB 1.993 33.567 31.700 -0.211 0.000 0.933 365 K N 1.643 122.016 120.400 -0.046 0.000 2.211 365 K HA 0.084 4.404 4.320 0.000 0.000 0.201 365 K C -0.114 176.483 176.600 -0.005 0.000 1.052 365 K CA 0.898 57.167 56.287 -0.029 0.000 0.973 365 K CB 0.332 32.823 32.500 -0.015 0.000 0.766 365 K HN 0.428 nan 8.250 nan 0.000 0.466 366 T N 0.580 115.151 114.554 0.027 0.000 2.916 366 T HA 0.408 4.758 4.350 0.000 0.000 0.298 366 T C -1.539 173.190 174.700 0.049 0.000 1.031 366 T CA -0.706 61.402 62.100 0.012 0.000 0.993 366 T CB 2.344 71.201 68.868 -0.018 0.000 1.045 366 T HN -0.191 nan 8.240 nan 0.000 0.454 367 V N 4.127 124.050 119.914 0.015 0.000 2.419 367 V HA 0.412 4.532 4.120 0.000 0.000 0.287 367 V C -0.352 175.723 176.094 -0.032 0.000 1.017 367 V CA -1.112 61.204 62.300 0.027 0.000 0.844 367 V CB 1.503 33.335 31.823 0.014 0.000 1.011 367 V HN 0.774 nan 8.190 nan 0.000 0.429 368 N N 2.345 120.999 118.700 -0.078 0.000 2.379 368 N HA 0.231 4.971 4.740 0.000 0.000 0.260 368 N C 0.027 175.494 175.510 -0.070 0.000 1.254 368 N CA -0.491 52.506 53.050 -0.089 0.000 0.958 368 N CB 0.749 39.154 38.487 -0.137 0.000 1.208 368 N HN 0.779 nan 8.380 nan 0.000 0.532 369 Q N 0.573 120.336 119.800 -0.061 0.000 2.337 369 Q HA -0.014 4.326 4.340 0.000 0.000 0.270 369 Q C -0.503 175.466 176.000 -0.053 0.000 1.002 369 Q CA 0.119 55.894 55.803 -0.046 0.000 0.888 369 Q CB 0.163 28.880 28.738 -0.035 0.000 1.222 369 Q HN 0.436 nan 8.270 nan 0.000 0.400 370 N N 0.344 119.021 118.700 -0.039 0.000 2.776 370 N HA -0.185 4.555 4.740 0.000 0.000 0.249 370 N C -1.242 174.239 175.510 -0.049 0.000 1.111 370 N CA 0.953 53.983 53.050 -0.035 0.000 0.711 370 N CB -1.660 36.808 38.487 -0.031 0.000 1.065 370 N HN 0.639 nan 8.380 nan 0.000 0.556 371 A N 0.814 123.604 122.820 -0.049 0.000 2.371 371 A HA 0.665 4.985 4.320 0.000 0.000 0.257 371 A C 0.874 178.447 177.584 -0.018 0.000 1.089 371 A CA 0.192 52.213 52.037 -0.026 0.000 0.794 371 A CB 0.622 19.646 19.000 0.040 0.000 1.029 371 A HN 0.464 nan 8.150 nan 0.000 0.488 372 R N 0.785 121.302 120.500 0.029 0.000 2.690 372 R HA 0.605 4.945 4.340 0.000 0.000 0.269 372 R C -2.133 174.195 176.300 0.047 0.000 1.037 372 R CA -0.927 55.166 56.100 -0.012 0.000 0.877 372 R CB 0.867 31.184 30.300 0.028 0.000 1.255 372 R HN 0.455 nan 8.270 nan 0.000 0.467 373 L N 2.629 123.860 121.223 0.012 0.000 2.287 373 L HA 0.477 4.817 4.340 0.000 0.000 0.287 373 L C -0.646 176.292 176.870 0.114 0.000 1.022 373 L CA -1.030 53.849 54.840 0.065 0.000 0.814 373 L CB 1.656 43.752 42.059 0.061 0.000 1.217 373 L HN 0.444 nan 8.230 nan 0.000 0.420 374 L N 4.834 126.143 121.223 0.142 0.000 2.257 374 L HA 0.421 4.761 4.340 0.000 0.000 0.290 374 L C -0.198 176.741 176.870 0.116 0.000 1.044 374 L CA -0.316 54.641 54.840 0.196 0.000 0.810 374 L CB 1.110 43.364 42.059 0.324 0.000 1.193 374 L HN 0.487 nan 8.230 nan 0.000 0.425 375 M N 2.850 122.439 119.600 -0.019 0.000 2.209 375 M HA 0.456 4.936 4.480 0.000 0.000 0.355 375 M C 0.334 176.340 176.300 -0.490 0.000 1.171 375 M CA -0.336 54.773 55.300 -0.319 0.000 1.069 375 M CB 1.352 33.710 32.600 -0.404 0.000 1.622 375 M HN 0.559 nan 8.290 nan 0.000 0.459 376 G N 3.512 111.896 108.800 -0.694 0.000 2.544 376 G HA2 0.680 4.640 3.960 0.000 0.000 0.313 376 G HA3 0.680 4.640 3.960 0.000 0.000 0.313 376 G C -1.785 172.736 174.900 -0.631 0.000 1.316 376 G CA -0.251 44.242 45.100 -1.013 0.000 0.944 376 G HN 0.597 nan 8.290 nan 0.000 0.489 377 Y N 0.227 120.578 120.300 0.084 0.000 2.485 377 Y HA 0.579 5.129 4.550 0.000 0.000 0.345 377 Y C 0.293 176.446 175.900 0.422 0.000 0.998 377 Y CA -0.935 57.399 58.100 0.390 0.000 1.059 377 Y CB 2.813 41.627 38.460 0.592 0.000 1.234 377 Y HN 0.488 nan 8.280 nan 0.000 0.461 378 E N 2.733 123.264 120.200 0.552 0.000 2.191 378 E HA 0.425 4.775 4.350 0.000 0.000 0.263 378 E C -1.874 174.885 176.600 0.265 0.000 0.881 378 E CA -0.673 55.890 56.400 0.271 0.000 0.757 378 E CB 1.266 31.152 29.700 0.310 0.000 1.147 378 E HN 0.584 nan 8.360 nan 0.000 0.414 379 Y N 2.182 122.483 120.300 0.001 0.000 2.670 379 Y HA 0.541 5.091 4.550 0.000 0.000 0.334 379 Y C -1.463 174.391 175.900 -0.078 0.000 1.185 379 Y CA -1.127 56.876 58.100 -0.161 0.000 1.053 379 Y CB 0.903 39.116 38.460 -0.412 0.000 1.298 379 Y HN 0.353 nan 8.280 nan 0.000 0.459 380 F N -0.196 119.853 119.950 0.165 0.000 2.932 380 F HA 0.764 5.291 4.527 0.000 0.000 0.267 380 F C -0.139 175.721 175.800 0.100 0.000 1.396 380 F CA -1.122 56.921 58.000 0.072 0.000 0.988 380 F CB 1.481 40.469 39.000 -0.019 0.000 1.938 380 F HN 0.476 nan 8.300 nan 0.000 0.471 381 T N -0.026 114.699 114.554 0.285 0.000 2.909 381 T HA 0.428 4.778 4.350 0.000 0.000 0.299 381 T C -0.670 174.117 174.700 0.145 0.000 1.073 381 T CA -0.801 61.417 62.100 0.196 0.000 0.999 381 T CB 1.887 70.939 68.868 0.306 0.000 1.098 381 T HN 0.619 nan 8.240 nan 0.000 0.477 382 S N 1.731 117.486 115.700 0.092 0.000 2.894 382 S HA 0.676 5.146 4.470 0.000 0.000 0.298 382 S C 0.053 174.702 174.600 0.082 0.000 1.054 382 S CA -1.155 57.085 58.200 0.066 0.000 0.903 382 S CB 0.673 63.876 63.200 0.006 0.000 1.356 382 S HN 0.623 nan 8.310 nan 0.000 0.626 383 R N 0.466 120.999 120.500 0.055 0.000 2.861 383 R HA 0.473 4.813 4.340 0.000 0.000 0.268 383 R C 0.095 176.434 176.300 0.065 0.000 1.027 383 R CA 1.142 57.274 56.100 0.054 0.000 1.163 383 R CB -0.650 29.670 30.300 0.033 0.000 1.060 383 R HN 0.938 nan 8.270 nan 0.000 0.483 384 T N 0.588 115.179 114.554 0.061 0.000 3.032 384 T HA 0.409 4.759 4.350 0.000 0.000 0.312 384 T C -0.648 174.073 174.700 0.036 0.000 1.078 384 T CA -0.791 61.347 62.100 0.065 0.000 1.028 384 T CB 1.158 70.069 68.868 0.072 0.000 1.091 384 T HN 0.498 nan 8.240 nan 0.000 0.457 385 E N 1.117 121.335 120.200 0.030 0.000 2.392 385 E HA 0.892 5.242 4.350 0.000 0.000 0.269 385 E C -1.399 175.207 176.600 0.011 0.000 0.924 385 E CA -0.945 55.465 56.400 0.017 0.000 0.784 385 E CB 2.449 32.158 29.700 0.014 0.000 1.292 385 E HN 0.455 nan 8.360 nan 0.000 0.447 386 L N -0.153 121.073 121.223 0.005 0.000 3.133 386 L HA 0.603 4.943 4.340 0.000 0.000 0.280 386 L C -1.515 175.355 176.870 -0.000 0.000 1.009 386 L CA -0.718 54.123 54.840 0.001 0.000 0.982 386 L CB 1.387 43.444 42.059 -0.003 0.000 1.530 386 L HN 0.435 nan 8.230 nan 0.000 0.394 387 V N -0.171 119.742 119.914 -0.002 0.000 3.216 387 V HA 0.513 4.633 4.120 0.000 0.000 0.273 387 V C -1.349 174.744 176.094 -0.002 0.000 1.664 387 V CA -0.686 61.613 62.300 -0.002 0.000 1.021 387 V CB 2.273 34.096 31.823 -0.000 0.000 1.250 387 V HN 0.835 nan 8.190 nan 0.000 0.463 388 N N 0.000 118.699 118.700 -0.002 0.000 1.763 388 N HA 0.000 4.740 4.740 0.000 0.000 0.220 388 N CA 0.000 53.048 53.050 -0.002 0.000 0.885 388 N CB 0.000 38.486 38.487 -0.002 0.000 1.341 388 N HN 0.000 nan 8.380 nan 0.000 0.667