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 3fvr_1_G DATA FIRST_RESID 2 DATA SEQUENCE QLFDLSLEEL KKYKPKKTAR PDFSDFWKKS LEELRQVEAE PTLESYDYPV DATA SEQUENCE KGVKVYRLTY QSFGHSKIEG FYAVPDQTGP HPALVRFHGY NASYDGGIHD DATA SEQUENCE IVNWALHGYA TFGMLVRGQG GSEDTSVTPG GHALGWMTKG ILSKDTYYYR DATA SEQUENCE GVYLDAVRAL EVIQSFPEVD EHRIGVIGGS QGGALAIAAA ALSDIPKVVV DATA SEQUENCE ADYPYLSNFE RAVDVALEQP YLEINSYFRR NSDPKVEEKA FETLSYFDLI DATA SEQUENCE NLAGWVKQPT LMAIGLIDKI TPPSTVFAAY NHLETDKDLK VYRYFGHEFI DATA SEQUENCE PAFQTEKLSF LQKHLLL 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 2 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 176.089 176.000 0.148 0.000 1.003 2 Q CA 0.000 55.847 55.803 0.073 0.000 1.022 2 Q CB 0.000 28.770 28.738 0.053 0.000 1.108 3 L N 3.632 124.935 121.223 0.133 0.000 2.605 3 L HA 0.048 4.389 4.340 0.002 0.000 0.296 3 L C 0.794 177.818 176.870 0.256 0.000 1.255 3 L CA 1.703 56.636 54.840 0.154 0.000 0.879 3 L CB -0.415 41.665 42.059 0.035 0.000 1.124 3 L HN 0.835 nan 8.230 nan 0.000 0.507 4 F N -1.658 118.274 119.950 -0.031 0.000 2.801 4 F HA 0.342 4.870 4.527 0.002 0.000 0.381 4 F C 0.498 176.270 175.800 -0.046 0.000 0.861 4 F CA -0.607 57.375 58.000 -0.030 0.000 1.039 4 F CB -0.325 38.665 39.000 -0.017 0.000 1.041 4 F HN 0.377 nan 8.300 nan 0.000 0.596 5 D N 1.806 121.581 120.400 -1.042 0.000 2.425 5 D HA 0.296 4.938 4.640 0.002 0.000 0.274 5 D C 0.385 176.425 176.300 -0.434 0.000 1.242 5 D CA -0.146 53.353 54.000 -0.834 0.000 1.060 5 D CB 0.757 41.001 40.800 -0.927 0.000 1.112 5 D HN 0.115 nan 8.370 nan 0.000 0.561 6 L N 0.411 121.397 121.223 -0.395 0.000 2.482 6 L HA 0.043 4.384 4.340 0.002 0.000 0.273 6 L C 1.152 177.852 176.870 -0.284 0.000 1.228 6 L CA -0.252 54.400 54.840 -0.313 0.000 0.827 6 L CB 0.183 42.030 42.059 -0.353 0.000 1.099 6 L HN 0.366 nan 8.230 nan 0.000 0.494 7 S N 1.076 116.644 115.700 -0.220 0.000 2.589 7 S HA 0.049 4.521 4.470 0.002 0.000 0.265 7 S C 0.838 175.296 174.600 -0.237 0.000 1.342 7 S CA -0.669 57.418 58.200 -0.188 0.000 1.005 7 S CB 0.908 64.028 63.200 -0.134 0.000 0.909 7 S HN 0.556 nan 8.310 nan 0.000 0.555 8 L N 1.070 122.169 121.223 -0.208 0.000 2.079 8 L HA -0.080 4.261 4.340 0.002 0.000 0.210 8 L C 2.553 179.292 176.870 -0.219 0.000 1.081 8 L CA 2.365 57.062 54.840 -0.240 0.000 0.752 8 L CB -1.168 40.807 42.059 -0.139 0.000 0.896 8 L HN 1.022 nan 8.230 nan 0.000 0.433 9 E N -0.697 119.417 120.200 -0.143 0.000 2.110 9 E HA -0.248 4.103 4.350 0.002 0.000 0.193 9 E C 1.935 178.466 176.600 -0.115 0.000 0.988 9 E CA 1.496 57.835 56.400 -0.101 0.000 0.804 9 E CB -0.049 29.608 29.700 -0.070 0.000 0.745 9 E HN 0.686 nan 8.360 nan 0.000 0.458 10 E N 0.253 120.363 120.200 -0.151 0.000 2.112 10 E HA -0.118 4.233 4.350 0.002 0.000 0.190 10 E C 2.279 178.772 176.600 -0.178 0.000 0.979 10 E CA 0.603 56.920 56.400 -0.139 0.000 0.814 10 E CB 0.015 29.622 29.700 -0.156 0.000 0.762 10 E HN 0.306 nan 8.360 nan 0.000 0.460 11 L N 1.163 122.168 121.223 -0.363 0.000 2.042 11 L HA -0.226 4.116 4.340 0.002 0.000 0.210 11 L C 2.335 178.954 176.870 -0.419 0.000 1.076 11 L CA 1.344 55.798 54.840 -0.643 0.000 0.749 11 L CB -0.330 40.872 42.059 -1.428 0.000 0.893 11 L HN 0.056 nan 8.230 nan 0.000 0.432 12 K N -0.282 119.971 120.400 -0.244 0.000 2.209 12 K HA -0.141 4.180 4.320 0.002 0.000 0.204 12 K C 1.557 178.233 176.600 0.126 0.000 1.048 12 K CA 0.854 57.212 56.287 0.118 0.000 0.940 12 K CB 0.100 32.656 32.500 0.094 0.000 0.729 12 K HN 0.115 nan 8.250 nan 0.000 0.451 13 K N -0.325 120.106 120.400 0.051 0.000 2.358 13 K HA 0.033 4.354 4.320 0.002 0.000 0.197 13 K C -0.157 176.490 176.600 0.078 0.000 1.025 13 K CA -0.119 56.197 56.287 0.049 0.000 1.104 13 K CB -0.064 32.446 32.500 0.016 0.000 0.855 13 K HN 0.068 nan 8.250 nan 0.000 0.531 14 Y N 2.889 123.170 120.300 -0.031 0.000 2.587 14 Y HA 0.042 4.593 4.550 0.002 0.000 0.344 14 Y C -0.058 175.842 175.900 -0.000 0.000 1.061 14 Y CA -0.180 57.905 58.100 -0.025 0.000 1.370 14 Y CB 0.182 38.618 38.460 -0.040 0.000 1.163 14 Y HN -0.171 nan 8.280 nan 0.000 0.527 15 K N 9.413 129.534 120.400 -0.465 0.000 2.814 15 K HA 0.308 4.630 4.320 0.002 0.000 0.205 15 K C -2.952 173.396 176.600 -0.421 0.000 1.093 15 K CA -1.750 54.242 56.287 -0.492 0.000 1.035 15 K CB 0.700 32.962 32.500 -0.397 0.000 1.220 15 K HN 0.428 nan 8.250 nan 0.000 0.576 16 P HA -0.039 nan 4.420 nan 0.000 0.267 16 P C -0.800 176.479 177.300 -0.034 0.000 1.200 16 P CA -0.136 62.805 63.100 -0.266 0.000 0.772 16 P CB 0.812 32.341 31.700 -0.286 0.000 0.855 17 K N 2.727 123.091 120.400 -0.061 0.000 2.451 17 K HA 0.012 4.333 4.320 0.002 0.000 0.280 17 K C 0.332 176.862 176.600 -0.117 0.000 1.020 17 K CA -0.067 56.188 56.287 -0.054 0.000 1.008 17 K CB 0.272 32.734 32.500 -0.064 0.000 0.917 17 K HN 0.306 nan 8.250 nan 0.000 0.478 18 K N 1.491 121.795 120.400 -0.160 0.000 2.469 18 K HA -0.053 4.268 4.320 0.002 0.000 0.274 18 K C 0.901 177.360 176.600 -0.235 0.000 0.983 18 K CA 0.685 56.795 56.287 -0.294 0.000 0.974 18 K CB 0.444 32.745 32.500 -0.332 0.000 0.913 18 K HN 0.733 nan 8.250 nan 0.000 0.493 19 T N -2.159 112.237 114.554 -0.264 0.000 3.085 19 T HA 0.241 4.592 4.350 0.002 0.000 0.264 19 T C 0.490 175.030 174.700 -0.266 0.000 1.019 19 T CA -0.544 61.430 62.100 -0.210 0.000 0.910 19 T CB 0.415 69.194 68.868 -0.149 0.000 1.059 19 T HN 0.522 nan 8.240 nan 0.000 0.542 20 A N 2.072 124.664 122.820 -0.379 0.000 2.520 20 A HA 0.559 4.880 4.320 0.002 0.000 0.245 20 A C 0.489 177.921 177.584 -0.253 0.000 1.072 20 A CA -0.310 51.452 52.037 -0.457 0.000 0.761 20 A CB 0.100 18.580 19.000 -0.866 0.000 1.004 20 A HN 0.401 nan 8.150 nan 0.000 0.499 21 R N 2.343 122.714 120.500 -0.215 0.000 2.637 21 R HA 0.353 4.694 4.340 0.002 0.000 0.269 21 R C -1.691 174.647 176.300 0.062 0.000 1.089 21 R CA -1.772 54.276 56.100 -0.085 0.000 1.177 21 R CB -0.328 29.916 30.300 -0.092 0.000 1.091 21 R HN 0.455 nan 8.270 nan 0.000 0.540 22 P HA -0.128 nan 4.420 nan 0.000 0.218 22 P C -0.176 177.229 177.300 0.176 0.000 1.148 22 P CA 1.283 64.445 63.100 0.104 0.000 0.822 22 P CB 0.152 31.895 31.700 0.073 0.000 0.784 23 D N -2.135 118.396 120.400 0.219 0.000 2.358 23 D HA -0.039 4.602 4.640 0.002 0.000 0.224 23 D C 1.381 177.909 176.300 0.380 0.000 1.123 23 D CA -0.547 53.603 54.000 0.250 0.000 0.833 23 D CB -1.216 39.693 40.800 0.182 0.000 0.946 23 D HN 0.089 nan 8.370 nan 0.000 0.505 24 F N 1.585 121.706 119.950 0.285 0.000 2.025 24 F HA -0.283 4.246 4.527 0.002 0.000 0.297 24 F C 2.472 178.565 175.800 0.488 0.000 1.132 24 F CA 1.980 60.202 58.000 0.370 0.000 1.191 24 F CB -0.514 38.585 39.000 0.164 0.000 0.963 24 F HN 0.072 nan 8.300 nan 0.000 0.481 25 S N -0.223 115.868 115.700 0.652 0.000 2.370 25 S HA -0.221 4.250 4.470 0.002 0.000 0.226 25 S C 1.787 176.592 174.600 0.343 0.000 1.033 25 S CA 1.775 60.356 58.200 0.636 0.000 1.011 25 S CB -0.625 62.910 63.200 0.558 0.000 0.852 25 S HN 0.487 nan 8.310 nan 0.000 0.457 26 D N 0.255 120.801 120.400 0.243 0.000 2.117 26 D HA -0.080 4.561 4.640 0.002 0.000 0.197 26 D C 1.531 177.863 176.300 0.052 0.000 0.987 26 D CA 0.902 54.978 54.000 0.127 0.000 0.829 26 D CB -0.528 40.339 40.800 0.110 0.000 0.961 26 D HN 0.498 nan 8.370 nan 0.000 0.460 27 F N -0.126 119.740 119.950 -0.139 0.000 2.095 27 F HA -0.192 4.337 4.527 0.002 0.000 0.298 27 F C 1.967 177.508 175.800 -0.431 0.000 1.104 27 F CA 1.533 59.294 58.000 -0.398 0.000 1.232 27 F CB -0.608 37.960 39.000 -0.720 0.000 0.987 27 F HN -0.006 nan 8.300 nan 0.000 0.475 28 W N 0.840 121.987 121.300 -0.255 0.000 2.436 28 W HA -0.059 4.603 4.660 0.002 0.000 0.284 28 W C 2.634 179.020 176.519 -0.221 0.000 1.225 28 W CA 1.148 58.319 57.345 -0.290 0.000 1.271 28 W CB -0.345 29.124 29.460 0.015 0.000 1.114 28 W HN -0.049 nan 8.180 nan 0.000 0.559 29 K N 1.173 121.601 120.400 0.045 0.000 2.025 29 K HA -0.187 4.134 4.320 0.002 0.000 0.207 29 K C 1.777 178.335 176.600 -0.071 0.000 1.049 29 K CA 1.531 57.813 56.287 -0.007 0.000 0.933 29 K CB -0.117 32.384 32.500 0.002 0.000 0.714 29 K HN 0.010 nan 8.250 nan 0.000 0.438 30 K N 0.003 120.322 120.400 -0.135 0.000 2.097 30 K HA -0.040 4.281 4.320 0.002 0.000 0.205 30 K C 2.218 178.699 176.600 -0.199 0.000 1.050 30 K CA 1.446 57.643 56.287 -0.150 0.000 0.938 30 K CB -0.001 32.407 32.500 -0.153 0.000 0.718 30 K HN 0.028 nan 8.250 nan 0.000 0.442 31 S N 1.368 116.843 115.700 -0.375 0.000 2.368 31 S HA -0.053 4.418 4.470 0.002 0.000 0.225 31 S C 1.860 176.380 174.600 -0.135 0.000 1.030 31 S CA 0.984 58.953 58.200 -0.384 0.000 0.999 31 S CB -0.179 62.587 63.200 -0.724 0.000 0.844 31 S HN 0.188 nan 8.310 nan 0.000 0.459 32 L N 1.094 122.284 121.223 -0.055 0.000 2.131 32 L HA -0.114 4.228 4.340 0.002 0.000 0.210 32 L C 2.636 179.501 176.870 -0.009 0.000 1.092 32 L CA 1.128 55.968 54.840 0.000 0.000 0.759 32 L CB -0.387 41.679 42.059 0.012 0.000 0.903 32 L HN 0.261 nan 8.230 nan 0.000 0.435 33 E N 0.729 120.914 120.200 -0.026 0.000 2.107 33 E HA -0.197 4.154 4.350 0.002 0.000 0.191 33 E C 1.924 178.526 176.600 0.004 0.000 0.982 33 E CA 1.300 57.690 56.400 -0.017 0.000 0.809 33 E CB 0.028 29.713 29.700 -0.026 0.000 0.756 33 E HN 0.419 nan 8.360 nan 0.000 0.459 34 E N -0.165 120.051 120.200 0.026 0.000 2.204 34 E HA -0.152 4.199 4.350 0.002 0.000 0.194 34 E C 2.017 178.677 176.600 0.100 0.000 0.989 34 E CA 0.840 57.286 56.400 0.077 0.000 0.824 34 E CB -0.144 29.670 29.700 0.190 0.000 0.756 34 E HN 0.227 nan 8.360 nan 0.000 0.477 35 L N 1.308 122.603 121.223 0.120 0.000 2.027 35 L HA -0.126 4.216 4.340 0.002 0.000 0.206 35 L C 2.390 179.276 176.870 0.026 0.000 1.074 35 L CA 1.680 56.587 54.840 0.111 0.000 0.745 35 L CB -0.257 41.856 42.059 0.090 0.000 0.898 35 L HN -0.118 nan 8.230 nan 0.000 0.433 36 R N -0.679 119.826 120.500 0.007 0.000 2.159 36 R HA -0.192 4.149 4.340 0.002 0.000 0.237 36 R C 2.114 178.404 176.300 -0.017 0.000 1.131 36 R CA 1.699 57.790 56.100 -0.014 0.000 0.982 36 R CB -0.192 30.096 30.300 -0.019 0.000 0.868 36 R HN 0.594 nan 8.270 nan 0.000 0.453 37 Q N -0.333 119.457 119.800 -0.017 0.000 2.488 37 Q HA 0.010 4.351 4.340 0.002 0.000 0.211 37 Q C -0.330 175.649 176.000 -0.035 0.000 0.967 37 Q CA 0.317 56.108 55.803 -0.021 0.000 0.926 37 Q CB 0.567 29.293 28.738 -0.021 0.000 0.992 37 Q HN 0.098 nan 8.270 nan 0.000 0.506 38 V N 2.060 121.935 119.914 -0.064 0.000 2.370 38 V HA 0.120 4.241 4.120 0.002 0.000 0.283 38 V C 0.079 176.172 176.094 -0.003 0.000 1.023 38 V CA -0.710 61.542 62.300 -0.079 0.000 0.857 38 V CB 1.581 33.276 31.823 -0.213 0.000 0.985 38 V HN 0.071 nan 8.190 nan 0.000 0.443 39 E N 2.815 123.041 120.200 0.043 0.000 2.366 39 E HA 0.217 4.568 4.350 0.002 0.000 0.266 39 E C 1.136 177.761 176.600 0.041 0.000 1.015 39 E CA 0.363 56.782 56.400 0.032 0.000 0.906 39 E CB 1.678 31.403 29.700 0.041 0.000 0.979 39 E HN 0.758 nan 8.360 nan 0.000 0.443 40 A N 4.460 127.285 122.820 0.007 0.000 1.873 40 A HA -0.233 4.088 4.320 0.002 0.000 0.218 40 A C 0.583 178.205 177.584 0.063 0.000 1.193 40 A CA 1.485 53.530 52.037 0.013 0.000 0.629 40 A CB -0.507 18.442 19.000 -0.084 0.000 0.826 40 A HN 0.863 nan 8.150 nan 0.000 0.447 41 E N -0.657 119.566 120.200 0.038 0.000 2.199 41 E HA -0.154 4.197 4.350 0.002 0.000 0.208 41 E C -2.163 174.478 176.600 0.069 0.000 1.310 41 E CA 0.291 56.719 56.400 0.048 0.000 0.709 41 E CB -1.738 27.993 29.700 0.052 0.000 1.127 41 E HN 0.664 nan 8.360 nan 0.000 0.354 42 P HA 0.022 nan 4.420 nan 0.000 0.272 42 P C -0.102 177.244 177.300 0.077 0.000 1.223 42 P CA 0.239 63.401 63.100 0.103 0.000 0.784 42 P CB 1.208 32.968 31.700 0.100 0.000 0.923 43 T N -0.469 114.128 114.554 0.071 0.000 2.912 43 T HA 0.663 5.015 4.350 0.002 0.000 0.299 43 T C -0.869 173.856 174.700 0.043 0.000 1.052 43 T CA -0.744 61.385 62.100 0.048 0.000 0.996 43 T CB 0.963 69.860 68.868 0.049 0.000 1.070 43 T HN 0.102 nan 8.240 nan 0.000 0.465 44 L N 1.620 122.858 121.223 0.026 0.000 2.386 44 L HA 0.702 5.043 4.340 0.002 0.000 0.271 44 L C -0.188 176.773 176.870 0.152 0.000 0.993 44 L CA -0.450 54.420 54.840 0.049 0.000 0.819 44 L CB 2.091 44.068 42.059 -0.137 0.000 1.294 44 L HN 0.887 nan 8.230 nan 0.000 0.414 45 E N 1.278 121.641 120.200 0.271 0.000 2.260 45 E HA 0.411 4.762 4.350 0.002 0.000 0.266 45 E C -1.140 175.678 176.600 0.363 0.000 0.887 45 E CA -0.472 56.090 56.400 0.271 0.000 0.777 45 E CB 1.535 31.359 29.700 0.207 0.000 1.205 45 E HN 0.606 nan 8.360 nan 0.000 0.414 46 S N 2.656 118.530 115.700 0.290 0.000 2.558 46 S HA -0.017 4.454 4.470 0.002 0.000 0.291 46 S C -0.780 173.909 174.600 0.149 0.000 1.306 46 S CA 0.285 58.535 58.200 0.083 0.000 1.056 46 S CB 0.100 63.307 63.200 0.011 0.000 0.836 46 S HN 0.431 nan 8.310 nan 0.000 0.504 47 Y N 2.005 122.266 120.300 -0.065 0.000 2.329 47 Y HA 0.256 4.808 4.550 0.002 0.000 0.328 47 Y C -0.705 175.174 175.900 -0.034 0.000 0.992 47 Y CA -1.073 57.039 58.100 0.020 0.000 1.151 47 Y CB 0.835 39.372 38.460 0.128 0.000 1.150 47 Y HN 0.531 nan 8.280 nan 0.000 0.450 48 D N 4.719 124.890 120.400 -0.383 0.000 2.424 48 D HA 0.090 4.732 4.640 0.002 0.000 0.244 48 D C -1.311 174.866 176.300 -0.204 0.000 1.134 48 D CA 1.095 54.941 54.000 -0.256 0.000 0.881 48 D CB 0.831 41.489 40.800 -0.237 0.000 1.191 48 D HN 0.601 nan 8.370 nan 0.000 0.445 49 Y N 2.092 122.288 120.300 -0.172 0.000 2.442 49 Y HA 0.215 4.766 4.550 0.002 0.000 0.330 49 Y C -2.291 173.567 175.900 -0.071 0.000 1.100 49 Y CA -1.809 56.230 58.100 -0.102 0.000 1.034 49 Y CB 2.047 40.476 38.460 -0.052 0.000 1.285 49 Y HN 0.175 nan 8.280 nan 0.000 0.440 50 P HA 0.122 nan 4.420 nan 0.000 0.238 50 P C -1.025 176.245 177.300 -0.048 0.000 1.729 50 P CA 0.574 63.534 63.100 -0.233 0.000 1.055 50 P CB 0.246 31.759 31.700 -0.312 0.000 1.980 51 V N 1.593 121.584 119.914 0.128 0.000 2.932 51 V HA 0.395 4.516 4.120 0.002 0.000 0.307 51 V C -0.919 175.219 176.094 0.072 0.000 1.147 51 V CA -1.060 61.335 62.300 0.158 0.000 0.951 51 V CB 3.037 35.041 31.823 0.302 0.000 1.031 51 V HN 0.261 nan 8.190 nan 0.000 0.426 52 K N 4.303 124.725 120.400 0.037 0.000 2.185 52 K HA 0.667 4.989 4.320 0.002 0.000 0.269 52 K C 0.622 177.224 176.600 0.003 0.000 0.987 52 K CA 0.446 56.740 56.287 0.012 0.000 0.865 52 K CB 1.305 33.806 32.500 0.001 0.000 1.090 52 K HN 1.715 nan 8.250 nan 0.000 0.450 53 G N 1.465 110.262 108.800 -0.004 0.000 2.157 53 G HA2 -0.176 3.785 3.960 0.002 0.000 0.239 53 G HA3 -0.176 3.785 3.960 0.002 0.000 0.239 53 G C -0.630 174.255 174.900 -0.025 0.000 0.982 53 G CA 0.019 45.110 45.100 -0.014 0.000 0.650 53 G HN 0.535 nan 8.290 nan 0.000 0.527 54 V N 0.276 120.176 119.914 -0.022 0.000 2.851 54 V HA 0.541 4.663 4.120 0.002 0.000 0.307 54 V C -0.333 175.732 176.094 -0.049 0.000 1.129 54 V CA -1.191 61.083 62.300 -0.042 0.000 0.932 54 V CB 2.105 33.895 31.823 -0.055 0.000 1.024 54 V HN 0.247 nan 8.190 nan 0.000 0.426 55 K N 2.889 123.255 120.400 -0.057 0.000 2.206 55 K HA 0.773 5.095 4.320 0.002 0.000 0.264 55 K C -1.195 175.278 176.600 -0.212 0.000 0.967 55 K CA -0.618 55.586 56.287 -0.138 0.000 0.844 55 K CB 2.396 34.853 32.500 -0.072 0.000 1.099 55 K HN 0.433 nan 8.250 nan 0.000 0.441 56 V N 3.710 123.436 119.914 -0.313 0.000 2.581 56 V HA 0.473 4.594 4.120 0.002 0.000 0.303 56 V C -1.003 174.928 176.094 -0.272 0.000 1.041 56 V CA -0.794 61.404 62.300 -0.171 0.000 0.907 56 V CB 0.778 32.561 31.823 -0.067 0.000 0.994 56 V HN 0.611 nan 8.190 nan 0.000 0.442 57 Y N 1.728 122.178 120.300 0.250 0.000 2.609 57 Y HA 0.745 5.296 4.550 0.002 0.000 0.342 57 Y C -0.134 176.002 175.900 0.393 0.000 1.058 57 Y CA -1.229 57.063 58.100 0.320 0.000 1.055 57 Y CB 1.617 40.252 38.460 0.291 0.000 1.292 57 Y HN 0.500 nan 8.280 nan 0.000 0.476 58 R N 1.940 122.727 120.500 0.477 0.000 2.255 58 R HA 0.603 4.944 4.340 0.002 0.000 0.326 58 R C -1.913 174.528 176.300 0.234 0.000 0.986 58 R CA -0.586 55.674 56.100 0.266 0.000 0.847 58 R CB 0.494 30.893 30.300 0.165 0.000 1.111 58 R HN 0.650 nan 8.270 nan 0.000 0.452 59 L N 3.822 125.179 121.223 0.223 0.000 2.329 59 L HA 0.743 5.084 4.340 0.002 0.000 0.279 59 L C -0.840 176.077 176.870 0.078 0.000 1.014 59 L CA 0.138 55.066 54.840 0.148 0.000 0.814 59 L CB 2.018 44.133 42.059 0.093 0.000 1.257 59 L HN 0.887 nan 8.230 nan 0.000 0.424 60 T N 1.674 116.247 114.554 0.030 0.000 2.896 60 T HA 0.815 5.166 4.350 0.002 0.000 0.297 60 T C -0.981 173.730 174.700 0.018 0.000 1.108 60 T CA -0.454 61.611 62.100 -0.059 0.000 1.004 60 T CB 1.553 70.397 68.868 -0.040 0.000 1.159 60 T HN 0.845 nan 8.240 nan 0.000 0.499 61 Y N -1.122 119.177 120.300 -0.002 0.000 2.641 61 Y HA 0.666 5.218 4.550 0.002 0.000 0.333 61 Y C -1.206 174.701 175.900 0.010 0.000 1.174 61 Y CA -1.523 56.567 58.100 -0.017 0.000 1.057 61 Y CB 0.966 39.384 38.460 -0.070 0.000 1.322 61 Y HN 0.540 nan 8.280 nan 0.000 0.457 62 Q N 2.022 121.990 119.800 0.280 0.000 2.259 62 Q HA 0.616 4.957 4.340 0.002 0.000 0.249 62 Q C -0.606 175.554 176.000 0.267 0.000 0.914 62 Q CA -0.262 55.662 55.803 0.202 0.000 0.904 62 Q CB 1.969 30.802 28.738 0.157 0.000 1.213 62 Q HN 0.852 nan 8.270 nan 0.000 0.428 63 S N 0.923 116.738 115.700 0.191 0.000 2.903 63 S HA 0.526 4.997 4.470 0.002 0.000 0.314 63 S C -0.999 173.662 174.600 0.101 0.000 1.177 63 S CA -0.703 57.614 58.200 0.195 0.000 0.859 63 S CB 0.342 63.731 63.200 0.315 0.000 1.265 63 S HN 0.459 nan 8.310 nan 0.000 0.584 64 F N 2.289 122.237 119.950 -0.005 0.000 2.568 64 F HA 0.339 4.867 4.527 0.002 0.000 0.394 64 F C 1.559 177.321 175.800 -0.063 0.000 1.032 64 F CA 1.783 59.753 58.000 -0.051 0.000 1.242 64 F CB -0.207 38.786 39.000 -0.012 0.000 0.966 64 F HN 0.960 nan 8.300 nan 0.000 0.560 65 G N 5.091 113.346 108.800 -0.908 0.000 2.168 65 G HA2 -0.358 3.603 3.960 0.002 0.000 0.257 65 G HA3 -0.358 3.603 3.960 0.002 0.000 0.257 65 G C 0.293 175.069 174.900 -0.207 0.000 0.997 65 G CA 0.318 45.036 45.100 -0.636 0.000 0.708 65 G HN 1.446 nan 8.290 nan 0.000 0.520 66 H N -1.410 117.576 119.070 -0.141 0.000 2.839 66 H HA -0.161 4.396 4.556 0.002 0.000 0.298 66 H C 0.672 175.978 175.328 -0.038 0.000 1.224 66 H CA 1.229 57.239 56.048 -0.062 0.000 1.144 66 H CB -1.788 27.933 29.762 -0.068 0.000 1.372 66 H HN 0.595 nan 8.280 nan 0.000 0.408 67 S N 0.611 116.340 115.700 0.048 0.000 2.537 67 S HA 0.245 4.717 4.470 0.002 0.000 0.275 67 S C 0.809 175.424 174.600 0.025 0.000 1.272 67 S CA -0.754 57.468 58.200 0.036 0.000 1.050 67 S CB 2.179 65.398 63.200 0.032 0.000 0.961 67 S HN 0.306 nan 8.310 nan 0.000 0.496 68 K N 4.086 124.483 120.400 -0.005 0.000 2.284 68 K HA 0.228 4.549 4.320 0.002 0.000 0.287 68 K C -0.685 175.837 176.600 -0.129 0.000 1.081 68 K CA -0.415 55.841 56.287 -0.052 0.000 0.910 68 K CB 0.101 32.581 32.500 -0.034 0.000 1.088 68 K HN 0.408 nan 8.250 nan 0.000 0.478 69 I N 3.607 124.005 120.570 -0.287 0.000 2.440 69 I HA 0.281 4.452 4.170 0.002 0.000 0.294 69 I C 0.381 176.245 176.117 -0.421 0.000 0.995 69 I CA -0.282 60.782 61.300 -0.394 0.000 1.306 69 I CB 1.292 38.922 38.000 -0.616 0.000 1.407 69 I HN 0.726 nan 8.210 nan 0.000 0.501 70 E N 2.322 122.400 120.200 -0.204 0.000 2.423 70 E HA 0.852 5.203 4.350 0.002 0.000 0.269 70 E C -0.535 176.053 176.600 -0.020 0.000 0.948 70 E CA -1.062 55.275 56.400 -0.106 0.000 0.802 70 E CB 2.914 32.531 29.700 -0.138 0.000 1.339 70 E HN 0.826 nan 8.360 nan 0.000 0.445 71 G N 0.117 108.908 108.800 -0.015 0.000 2.340 71 G HA2 0.256 4.217 3.960 0.002 0.000 0.300 71 G HA3 0.256 4.217 3.960 0.002 0.000 0.300 71 G C -1.747 173.144 174.900 -0.015 0.000 1.488 71 G CA -1.040 43.968 45.100 -0.152 0.000 0.878 71 G HN 0.291 nan 8.290 nan 0.000 0.618 72 F N 0.280 120.254 119.950 0.041 0.000 2.384 72 F HA 0.574 5.103 4.527 0.002 0.000 0.338 72 F C 0.016 176.023 175.800 0.345 0.000 1.103 72 F CA -0.387 57.677 58.000 0.107 0.000 1.157 72 F CB 1.538 40.492 39.000 -0.077 0.000 1.167 72 F HN 0.490 nan 8.300 nan 0.000 0.529 73 Y N 2.989 123.589 120.300 0.499 0.000 2.326 73 Y HA 0.672 5.224 4.550 0.002 0.000 0.329 73 Y C -1.020 175.102 175.900 0.371 0.000 0.973 73 Y CA -1.332 57.042 58.100 0.457 0.000 1.162 73 Y CB 0.903 39.621 38.460 0.431 0.000 1.147 73 Y HN 0.605 nan 8.280 nan 0.000 0.456 74 A N 5.662 128.413 122.820 -0.115 0.000 2.318 74 A HA 0.830 5.151 4.320 0.002 0.000 0.324 74 A C -1.627 175.759 177.584 -0.331 0.000 1.170 74 A CA -0.614 51.319 52.037 -0.172 0.000 0.810 74 A CB 0.919 19.866 19.000 -0.088 0.000 1.198 74 A HN 0.551 nan 8.150 nan 0.000 0.484 75 V N 3.316 123.093 119.914 -0.227 0.000 2.656 75 V HA 0.394 4.515 4.120 0.002 0.000 0.307 75 V C -2.608 173.400 176.094 -0.143 0.000 1.051 75 V CA -2.019 60.165 62.300 -0.193 0.000 0.893 75 V CB 1.910 33.680 31.823 -0.087 0.000 0.999 75 V HN 0.761 nan 8.190 nan 0.000 0.426 76 P HA 0.053 nan 4.420 nan 0.000 0.264 76 P C -0.473 176.734 177.300 -0.155 0.000 1.193 76 P CA 0.071 63.010 63.100 -0.267 0.000 0.763 76 P CB 0.309 31.719 31.700 -0.484 0.000 0.810 77 D N 4.120 124.485 120.400 -0.057 0.000 2.600 77 D HA 0.037 4.678 4.640 0.002 0.000 0.226 77 D C -0.166 176.154 176.300 0.034 0.000 1.119 77 D CA 0.301 54.307 54.000 0.010 0.000 1.051 77 D CB -0.410 40.394 40.800 0.006 0.000 1.106 77 D HN 0.362 nan 8.370 nan 0.000 0.491 78 Q N -0.945 118.909 119.800 0.090 0.000 2.756 78 Q HA 0.287 4.629 4.340 0.002 0.000 0.295 78 Q C -0.914 175.218 176.000 0.219 0.000 0.903 78 Q CA -1.152 54.724 55.803 0.122 0.000 0.768 78 Q CB 0.008 28.801 28.738 0.092 0.000 1.472 78 Q HN 0.098 nan 8.270 nan 0.000 0.416 79 T N -0.616 114.016 114.554 0.130 0.000 2.902 79 T HA 0.454 4.805 4.350 0.002 0.000 0.301 79 T C 0.708 175.406 174.700 -0.003 0.000 1.012 79 T CA 0.208 62.346 62.100 0.063 0.000 1.151 79 T CB 0.594 69.477 68.868 0.024 0.000 0.946 79 T HN 0.732 nan 8.240 nan 0.000 0.542 80 G N 3.131 111.764 108.800 -0.279 0.000 2.630 80 G HA2 0.606 4.567 3.960 0.002 0.000 0.223 80 G HA3 0.606 4.567 3.960 0.002 0.000 0.223 80 G C -2.246 172.497 174.900 -0.261 0.000 1.434 80 G CA -1.421 43.273 45.100 -0.677 0.000 1.057 80 G HN 0.690 nan 8.290 nan 0.000 0.570 81 P HA 0.278 nan 4.420 nan 0.000 0.272 81 P C -0.784 176.362 177.300 -0.257 0.000 1.223 81 P CA 0.023 62.971 63.100 -0.255 0.000 0.784 81 P CB 0.551 32.201 31.700 -0.083 0.000 0.923 82 H N 0.810 119.914 119.070 0.057 0.000 2.529 82 H HA 0.358 4.915 4.556 0.002 0.000 0.348 82 H C -2.233 173.140 175.328 0.075 0.000 1.152 82 H CA -2.221 53.857 56.048 0.050 0.000 1.202 82 H CB 0.968 30.765 29.762 0.059 0.000 1.562 82 H HN 0.330 nan 8.280 nan 0.000 0.515 83 P HA 0.318 nan 4.420 nan 0.000 0.274 83 P C -0.845 176.626 177.300 0.284 0.000 1.237 83 P CA -0.354 62.867 63.100 0.202 0.000 0.793 83 P CB 1.221 33.024 31.700 0.173 0.000 0.977 84 A N 2.307 125.282 122.820 0.258 0.000 2.430 84 A HA 0.825 5.147 4.320 0.002 0.000 0.300 84 A C -1.173 176.487 177.584 0.126 0.000 1.124 84 A CA -0.836 51.344 52.037 0.237 0.000 0.766 84 A CB 1.235 20.360 19.000 0.208 0.000 1.328 84 A HN 0.493 nan 8.150 nan 0.000 0.424 85 L N 0.709 121.965 121.223 0.055 0.000 2.431 85 L HA 0.553 4.894 4.340 0.002 0.000 0.266 85 L C -1.267 175.544 176.870 -0.098 0.000 0.978 85 L CA -0.923 53.833 54.840 -0.140 0.000 0.822 85 L CB 2.347 44.134 42.059 -0.453 0.000 1.310 85 L HN 0.429 nan 8.230 nan 0.000 0.409 86 V N 3.115 122.932 119.914 -0.162 0.000 2.334 86 V HA 0.425 4.546 4.120 0.002 0.000 0.281 86 V C -0.036 175.732 176.094 -0.544 0.000 1.016 86 V CA -0.535 61.614 62.300 -0.252 0.000 0.832 86 V CB 1.590 33.303 31.823 -0.184 0.000 0.999 86 V HN 0.667 nan 8.190 nan 0.000 0.439 87 R N 4.541 124.708 120.500 -0.555 0.000 2.312 87 R HA 0.583 4.924 4.340 0.002 0.000 0.311 87 R C -1.575 174.380 176.300 -0.574 0.000 1.004 87 R CA -0.391 55.435 56.100 -0.457 0.000 0.902 87 R CB 0.866 31.018 30.300 -0.246 0.000 1.073 87 R HN 0.495 nan 8.270 nan 0.000 0.457 88 F N 3.748 123.665 119.950 -0.055 0.000 2.458 88 F HA 0.274 4.802 4.527 0.002 0.000 0.336 88 F C 0.490 176.281 175.800 -0.015 0.000 1.114 88 F CA -0.849 57.102 58.000 -0.082 0.000 0.987 88 F CB 1.223 40.175 39.000 -0.080 0.000 1.130 88 F HN 0.664 nan 8.300 nan 0.000 0.458 89 H N 0.262 119.446 119.070 0.190 0.000 2.509 89 H HA 0.712 5.269 4.556 0.002 0.000 0.359 89 H C 0.313 175.755 175.328 0.189 0.000 1.253 89 H CA -1.045 55.097 56.048 0.157 0.000 1.373 89 H CB 0.330 30.151 29.762 0.099 0.000 1.555 89 H HN 0.714 nan 8.280 nan 0.000 0.586 90 G N -0.606 108.451 108.800 0.428 0.000 2.572 90 G HA2 0.107 4.069 3.960 0.002 0.000 0.261 90 G HA3 0.107 4.069 3.960 0.002 0.000 0.261 90 G C -1.054 174.105 174.900 0.432 0.000 1.197 90 G CA -0.757 44.570 45.100 0.377 0.000 0.870 90 G HN 0.756 nan 8.290 nan 0.000 0.548 91 Y N 0.939 121.370 120.300 0.219 0.000 2.745 91 Y HA -0.071 4.481 4.550 0.002 0.000 0.335 91 Y C 1.395 177.405 175.900 0.183 0.000 1.212 91 Y CA 1.122 59.338 58.100 0.192 0.000 1.535 91 Y CB 0.048 38.573 38.460 0.108 0.000 1.220 91 Y HN 0.844 nan 8.280 nan 0.000 0.531 92 N N 2.804 121.381 118.700 -0.205 0.000 2.681 92 N HA -0.271 4.471 4.740 0.002 0.000 0.250 92 N C -0.454 175.052 175.510 -0.007 0.000 1.133 92 N CA 1.195 54.175 53.050 -0.117 0.000 0.732 92 N CB -1.124 37.370 38.487 0.011 0.000 1.107 92 N HN 0.710 nan 8.380 nan 0.000 0.559 93 A N -1.148 121.708 122.820 0.060 0.000 2.630 93 A HA 0.449 4.771 4.320 0.002 0.000 0.290 93 A C 0.449 178.085 177.584 0.087 0.000 1.267 93 A CA 0.297 52.427 52.037 0.156 0.000 0.950 93 A CB 0.308 19.468 19.000 0.267 0.000 1.144 93 A HN 0.352 nan 8.150 nan 0.000 0.527 94 S N 0.195 115.750 115.700 -0.242 0.000 2.433 94 S HA 0.648 5.119 4.470 0.002 0.000 0.310 94 S C -1.391 173.076 174.600 -0.221 0.000 1.097 94 S CA -0.265 57.759 58.200 -0.294 0.000 1.103 94 S CB 0.100 62.782 63.200 -0.863 0.000 0.992 94 S HN 0.293 nan 8.310 nan 0.000 0.469 95 Y N 2.711 122.978 120.300 -0.055 0.000 2.328 95 Y HA 0.308 4.860 4.550 0.002 0.000 0.337 95 Y C 0.478 176.399 175.900 0.036 0.000 0.966 95 Y CA -1.047 57.056 58.100 0.005 0.000 1.136 95 Y CB 1.017 39.503 38.460 0.043 0.000 1.170 95 Y HN 0.669 nan 8.280 nan 0.000 0.470 96 D N 2.624 123.112 120.400 0.145 0.000 2.708 96 D HA -0.190 4.451 4.640 0.002 0.000 0.236 96 D C 1.377 177.793 176.300 0.193 0.000 1.146 96 D CA 1.767 55.864 54.000 0.163 0.000 0.662 96 D CB -1.077 39.838 40.800 0.192 0.000 1.059 96 D HN 1.102 nan 8.370 nan 0.000 0.428 97 G N -1.072 107.788 108.800 0.099 0.000 2.186 97 G HA2 -0.128 3.834 3.960 0.002 0.000 0.266 97 G HA3 -0.128 3.834 3.960 0.002 0.000 0.266 97 G C 1.167 176.158 174.900 0.152 0.000 0.982 97 G CA 1.014 46.175 45.100 0.100 0.000 0.670 97 G HN 1.649 nan 8.290 nan 0.000 0.533 98 G N -0.604 108.272 108.800 0.126 0.000 2.283 98 G HA2 -0.306 3.655 3.960 0.002 0.000 0.280 98 G HA3 -0.306 3.655 3.960 0.002 0.000 0.280 98 G C 1.182 176.117 174.900 0.058 0.000 1.029 98 G CA 0.919 46.089 45.100 0.116 0.000 0.840 98 G HN 1.548 nan 8.290 nan 0.000 0.505 99 I N -0.572 119.972 120.570 -0.044 0.000 2.248 99 I HA -0.254 3.917 4.170 0.002 0.000 0.248 99 I C 2.538 178.445 176.117 -0.351 0.000 1.107 99 I CA 1.967 63.086 61.300 -0.302 0.000 1.373 99 I CB -0.077 37.517 38.000 -0.676 0.000 1.055 99 I HN 0.461 nan 8.210 nan 0.000 0.418 100 H N 0.432 119.501 119.070 -0.002 0.000 2.387 100 H HA -0.143 4.414 4.556 0.002 0.000 0.299 100 H C 1.713 177.018 175.328 -0.038 0.000 1.090 100 H CA 1.613 57.669 56.048 0.013 0.000 1.332 100 H CB -0.394 29.416 29.762 0.080 0.000 1.386 100 H HN 0.490 nan 8.280 nan 0.000 0.516 101 D N 0.547 120.997 120.400 0.084 0.000 2.149 101 D HA -0.081 4.560 4.640 0.002 0.000 0.201 101 D C 2.291 178.654 176.300 0.104 0.000 0.972 101 D CA 0.257 54.284 54.000 0.045 0.000 0.835 101 D CB 0.255 41.111 40.800 0.094 0.000 0.966 101 D HN 0.216 nan 8.370 nan 0.000 0.476 102 I N 1.183 121.817 120.570 0.107 0.000 2.179 102 I HA -0.191 3.980 4.170 0.002 0.000 0.242 102 I C 2.669 178.829 176.117 0.072 0.000 1.088 102 I CA 0.724 62.111 61.300 0.146 0.000 1.357 102 I CB -1.213 36.826 38.000 0.064 0.000 1.051 102 I HN -0.101 nan 8.210 nan 0.000 0.409 103 V N 1.673 121.514 119.914 -0.122 0.000 2.287 103 V HA -0.290 3.831 4.120 0.002 0.000 0.248 103 V C 2.321 178.396 176.094 -0.032 0.000 1.053 103 V CA 1.915 64.098 62.300 -0.195 0.000 1.027 103 V CB -0.824 30.690 31.823 -0.515 0.000 0.646 103 V HN 0.417 nan 8.190 nan 0.000 0.447 104 N N -1.049 117.645 118.700 -0.011 0.000 2.166 104 N HA -0.195 4.546 4.740 0.002 0.000 0.186 104 N C 1.531 177.122 175.510 0.136 0.000 1.019 104 N CA 1.591 54.650 53.050 0.014 0.000 0.856 104 N CB -0.437 38.002 38.487 -0.081 0.000 0.993 104 N HN 0.641 nan 8.380 nan 0.000 0.426 105 W N 1.438 122.812 121.300 0.123 0.000 2.363 105 W HA -0.071 4.590 4.660 0.002 0.000 0.296 105 W C 2.440 179.098 176.519 0.232 0.000 1.212 105 W CA 1.127 58.570 57.345 0.162 0.000 1.260 105 W CB -0.198 29.297 29.460 0.057 0.000 1.131 105 W HN 0.056 nan 8.180 nan 0.000 0.530 106 A N -0.102 122.923 122.820 0.342 0.000 1.933 106 A HA -0.171 4.151 4.320 0.002 0.000 0.218 106 A C 1.869 179.521 177.584 0.113 0.000 1.175 106 A CA 1.254 53.395 52.037 0.173 0.000 0.628 106 A CB -0.969 18.050 19.000 0.031 0.000 0.814 106 A HN 0.308 nan 8.150 nan 0.000 0.444 107 L N -1.245 120.039 121.223 0.101 0.000 2.275 107 L HA -0.146 4.196 4.340 0.002 0.000 0.215 107 L C 2.136 179.000 176.870 -0.011 0.000 1.119 107 L CA 0.826 55.673 54.840 0.010 0.000 0.790 107 L CB -0.531 41.509 42.059 -0.031 0.000 0.919 107 L HN 0.498 nan 8.230 nan 0.000 0.443 108 H N -0.332 118.809 119.070 0.118 0.000 2.547 108 H HA 0.050 4.607 4.556 0.002 0.000 0.266 108 H C 1.524 176.866 175.328 0.024 0.000 0.988 108 H CA 0.906 57.051 56.048 0.162 0.000 1.147 108 H CB 0.589 30.583 29.762 0.386 0.000 1.365 108 H HN 0.473 nan 8.280 nan 0.000 0.589 109 G N 0.123 108.944 108.800 0.035 0.000 2.148 109 G HA2 -0.222 3.740 3.960 0.002 0.000 0.203 109 G HA3 -0.222 3.740 3.960 0.002 0.000 0.203 109 G C -0.640 174.063 174.900 -0.328 0.000 0.993 109 G CA -0.435 44.539 45.100 -0.210 0.000 0.661 109 G HN 0.299 nan 8.290 nan 0.000 0.518 110 Y N 0.672 121.044 120.300 0.121 0.000 2.352 110 Y HA 0.677 5.228 4.550 0.002 0.000 0.339 110 Y C 0.664 176.597 175.900 0.055 0.000 0.992 110 Y CA -0.499 57.660 58.100 0.099 0.000 1.100 110 Y CB 1.905 40.429 38.460 0.107 0.000 1.192 110 Y HN 0.418 nan 8.280 nan 0.000 0.458 111 A N 2.844 125.791 122.820 0.213 0.000 2.438 111 A HA 0.489 4.811 4.320 0.002 0.000 0.280 111 A C -0.163 177.559 177.584 0.230 0.000 1.160 111 A CA -0.078 52.047 52.037 0.146 0.000 0.821 111 A CB -0.461 18.719 19.000 0.299 0.000 1.101 111 A HN 0.707 nan 8.150 nan 0.000 0.515 112 T N 2.790 117.432 114.554 0.147 0.000 2.807 112 T HA 0.537 4.888 4.350 0.002 0.000 0.279 112 T C -1.041 173.893 174.700 0.390 0.000 0.993 112 T CA -0.114 62.112 62.100 0.211 0.000 0.970 112 T CB 0.838 69.790 68.868 0.139 0.000 0.950 112 T HN 0.479 nan 8.240 nan 0.000 0.441 113 F N 2.270 122.350 119.950 0.217 0.000 2.477 113 F HA 0.653 5.182 4.527 0.002 0.000 0.335 113 F C 0.181 176.001 175.800 0.034 0.000 1.130 113 F CA -1.167 56.974 58.000 0.235 0.000 0.948 113 F CB 1.244 40.370 39.000 0.210 0.000 1.154 113 F HN 0.631 nan 8.300 nan 0.000 0.439 114 G N 7.673 116.128 108.800 -0.574 0.000 2.741 114 G HA2 0.294 4.255 3.960 0.002 0.000 0.336 114 G HA3 0.294 4.255 3.960 0.002 0.000 0.336 114 G C -0.313 174.031 174.900 -0.926 0.000 1.022 114 G CA -0.704 44.059 45.100 -0.563 0.000 1.193 114 G HN 0.781 nan 8.290 nan 0.000 0.455 115 M N 3.116 122.046 119.600 -1.117 0.000 2.269 115 M HA 0.217 4.698 4.480 0.002 0.000 0.350 115 M C -0.512 175.660 176.300 -0.213 0.000 1.429 115 M CA 0.135 55.022 55.300 -0.688 0.000 1.063 115 M CB 0.320 32.833 32.600 -0.145 0.000 1.841 115 M HN 0.191 nan 8.290 nan 0.000 0.455 116 L N 6.132 127.293 121.223 -0.103 0.000 2.276 116 L HA 0.339 4.681 4.340 0.002 0.000 0.286 116 L C -0.446 176.459 176.870 0.058 0.000 1.061 116 L CA -0.979 53.908 54.840 0.078 0.000 0.807 116 L CB 1.155 43.206 42.059 -0.014 0.000 1.177 116 L HN 0.442 nan 8.230 nan 0.000 0.429 117 V N 4.112 124.080 119.914 0.090 0.000 2.508 117 V HA 0.112 4.233 4.120 0.002 0.000 0.281 117 V C 0.767 176.809 176.094 -0.086 0.000 1.041 117 V CA -0.613 61.652 62.300 -0.058 0.000 1.016 117 V CB 0.399 32.122 31.823 -0.168 0.000 0.984 117 V HN 0.722 nan 8.190 nan 0.000 0.478 118 R N 4.148 124.583 120.500 -0.108 0.000 2.870 118 R HA -0.074 4.268 4.340 0.002 0.000 0.283 118 R C 1.515 177.760 176.300 -0.093 0.000 0.805 118 R CA 0.963 57.012 56.100 -0.085 0.000 1.110 118 R CB -0.660 29.571 30.300 -0.114 0.000 0.900 118 R HN 1.234 nan 8.270 nan 0.000 0.406 119 G N 1.965 110.742 108.800 -0.039 0.000 2.257 119 G HA2 -0.384 3.577 3.960 0.002 0.000 0.267 119 G HA3 -0.384 3.577 3.960 0.002 0.000 0.267 119 G C 0.704 175.549 174.900 -0.093 0.000 0.984 119 G CA 0.896 46.012 45.100 0.027 0.000 0.626 119 G HN 0.650 nan 8.290 nan 0.000 0.540 120 Q N -0.881 118.709 119.800 -0.351 0.000 1.957 120 Q HA 0.368 4.709 4.340 0.002 0.000 0.251 120 Q C 2.751 178.628 176.000 -0.204 0.000 0.973 120 Q CA 0.589 56.127 55.803 -0.441 0.000 0.862 120 Q CB -0.331 28.064 28.738 -0.572 0.000 0.962 120 Q HN 0.416 nan 8.270 nan 0.000 0.473 121 G N -0.541 108.148 108.800 -0.184 0.000 2.712 121 G HA2 0.339 4.300 3.960 0.002 0.000 0.212 121 G HA3 0.339 4.300 3.960 0.002 0.000 0.212 121 G C 0.335 175.157 174.900 -0.130 0.000 1.142 121 G CA 0.661 45.614 45.100 -0.244 0.000 0.789 121 G HN 0.509 nan 8.290 nan 0.000 0.535 122 G N -1.956 106.796 108.800 -0.079 0.000 2.333 122 G HA2 0.499 4.460 3.960 0.002 0.000 0.288 122 G HA3 0.499 4.460 3.960 0.002 0.000 0.288 122 G C -0.582 174.283 174.900 -0.059 0.000 1.286 122 G CA 0.199 45.254 45.100 -0.076 0.000 0.865 122 G HN 1.063 nan 8.290 nan 0.000 0.506 123 S N -1.318 114.341 115.700 -0.069 0.000 3.294 123 S HA -0.081 4.390 4.470 0.002 0.000 0.853 123 S C -0.104 174.474 174.600 -0.036 0.000 1.111 123 S CA 0.804 58.965 58.200 -0.066 0.000 1.104 123 S CB -0.302 62.857 63.200 -0.067 0.000 0.765 123 S HN 1.271 nan 8.310 nan 0.000 0.265 124 E N 0.785 120.966 120.200 -0.030 0.000 2.313 124 E HA 0.436 4.787 4.350 0.002 0.000 0.272 124 E C -0.973 175.634 176.600 0.012 0.000 1.038 124 E CA -0.583 55.816 56.400 -0.002 0.000 0.863 124 E CB 0.902 30.600 29.700 -0.003 0.000 1.060 124 E HN 0.475 nan 8.360 nan 0.000 0.402 125 D N 2.817 123.240 120.400 0.038 0.000 2.440 125 D HA 0.089 4.731 4.640 0.002 0.000 0.252 125 D C 0.393 176.725 176.300 0.053 0.000 1.180 125 D CA -0.431 53.600 54.000 0.052 0.000 0.894 125 D CB 1.387 42.247 40.800 0.100 0.000 1.111 125 D HN 0.497 nan 8.370 nan 0.000 0.544 126 T N -0.383 114.192 114.554 0.034 0.000 3.113 126 T HA 0.035 4.387 4.350 0.002 0.000 0.256 126 T C 0.934 175.649 174.700 0.023 0.000 1.131 126 T CA -0.123 61.990 62.100 0.021 0.000 1.074 126 T CB -0.273 68.595 68.868 0.000 0.000 0.944 126 T HN 0.285 nan 8.240 nan 0.000 0.516 127 S N 1.643 117.370 115.700 0.045 0.000 2.533 127 S HA 0.402 4.874 4.470 0.002 0.000 0.282 127 S C 0.262 174.904 174.600 0.069 0.000 1.304 127 S CA -0.901 57.337 58.200 0.063 0.000 1.063 127 S CB 0.531 63.794 63.200 0.105 0.000 0.881 127 S HN 0.221 nan 8.310 nan 0.000 0.493 128 V N 3.294 123.244 119.914 0.059 0.000 3.185 128 V HA 0.206 4.327 4.120 0.002 0.000 0.305 128 V C 0.931 177.071 176.094 0.075 0.000 1.090 128 V CA -0.402 61.934 62.300 0.060 0.000 1.107 128 V CB 1.221 33.072 31.823 0.047 0.000 1.061 128 V HN 1.016 nan 8.190 nan 0.000 0.480 129 T N 5.256 119.858 114.554 0.080 0.000 2.811 129 T HA 0.249 4.600 4.350 0.002 0.000 0.309 129 T C -1.452 173.304 174.700 0.094 0.000 1.005 129 T CA -0.624 61.539 62.100 0.104 0.000 0.955 129 T CB 1.158 70.106 68.868 0.133 0.000 0.970 129 T HN 0.624 nan 8.240 nan 0.000 0.496 130 P HA 0.056 nan 4.420 nan 0.000 0.216 130 P C 0.860 178.211 177.300 0.085 0.000 1.153 130 P CA 0.833 63.981 63.100 0.081 0.000 0.858 130 P CB 0.243 31.992 31.700 0.082 0.000 0.789 131 G N -2.832 106.036 108.800 0.113 0.000 2.570 131 G HA2 0.489 4.450 3.960 0.002 0.000 0.310 131 G HA3 0.489 4.450 3.960 0.002 0.000 0.310 131 G C -0.761 174.214 174.900 0.124 0.000 1.266 131 G CA -0.215 44.946 45.100 0.103 0.000 0.825 131 G HN 0.192 nan 8.290 nan 0.000 0.483 132 G N -0.924 107.933 108.800 0.095 0.000 2.491 132 G HA2 0.573 4.534 3.960 0.002 0.000 0.242 132 G HA3 0.573 4.534 3.960 0.002 0.000 0.242 132 G C -0.169 174.859 174.900 0.213 0.000 1.266 132 G CA 0.858 45.991 45.100 0.055 0.000 0.844 132 G HN 1.478 nan 8.290 nan 0.000 0.571 133 H N -1.563 117.586 119.070 0.133 0.000 2.981 133 H HA 0.726 5.283 4.556 0.002 0.000 0.327 133 H C -0.132 175.265 175.328 0.114 0.000 1.342 133 H CA -0.528 55.615 56.048 0.159 0.000 1.123 133 H CB 0.731 30.457 29.762 -0.061 0.000 1.851 133 H HN 0.740 nan 8.280 nan 0.000 0.531 134 A N 1.336 124.350 122.820 0.324 0.000 2.332 134 A HA 0.379 4.700 4.320 0.002 0.000 0.258 134 A C 0.011 177.681 177.584 0.143 0.000 1.087 134 A CA -0.721 51.417 52.037 0.169 0.000 0.802 134 A CB 0.188 19.277 19.000 0.149 0.000 1.042 134 A HN 0.770 nan 8.150 nan 0.000 0.489 135 L N 1.695 122.933 121.223 0.026 0.000 2.667 135 L HA 0.381 4.722 4.340 0.002 0.000 0.278 135 L C 0.690 177.536 176.870 -0.041 0.000 1.217 135 L CA 2.555 57.373 54.840 -0.036 0.000 0.935 135 L CB -0.994 41.037 42.059 -0.046 0.000 1.193 135 L HN 1.540 nan 8.230 nan 0.000 0.493 136 G N 5.842 114.538 108.800 -0.175 0.000 2.353 136 G HA2 -0.142 3.819 3.960 0.002 0.000 0.615 136 G HA3 -0.142 3.819 3.960 0.002 0.000 0.615 136 G C -0.082 174.568 174.900 -0.416 0.000 1.280 136 G CA -0.098 44.833 45.100 -0.281 0.000 1.000 136 G HN 0.601 nan 8.290 nan 0.000 0.516 137 W N -0.168 121.062 121.300 -0.117 0.000 2.872 137 W HA 0.142 4.803 4.660 0.002 0.000 0.266 137 W C 2.429 178.711 176.519 -0.394 0.000 1.276 137 W CA 0.554 57.569 57.345 -0.550 0.000 1.471 137 W CB -0.304 28.510 29.460 -1.077 0.000 1.071 137 W HN 0.369 nan 8.180 nan 0.000 0.619 138 M N 0.383 120.091 119.600 0.180 0.000 2.195 138 M HA -0.131 4.350 4.480 0.002 0.000 0.260 138 M C 1.643 178.022 176.300 0.131 0.000 1.066 138 M CA 2.022 57.462 55.300 0.233 0.000 1.089 138 M CB -2.080 30.647 32.600 0.213 0.000 1.377 138 M HN -0.040 nan 8.290 nan 0.000 0.411 139 T N -3.493 111.003 114.554 -0.096 0.000 3.174 139 T HA 0.198 4.549 4.350 0.002 0.000 0.269 139 T C 0.424 174.904 174.700 -0.366 0.000 1.017 139 T CA -0.483 61.457 62.100 -0.266 0.000 0.899 139 T CB 0.174 68.727 68.868 -0.525 0.000 1.077 139 T HN 0.225 nan 8.240 nan 0.000 0.552 140 K N 1.729 121.851 120.400 -0.463 0.000 2.383 140 K HA 0.403 4.724 4.320 0.002 0.000 0.286 140 K C 1.275 177.800 176.600 -0.124 0.000 1.051 140 K CA 0.765 56.716 56.287 -0.559 0.000 0.974 140 K CB -0.491 31.687 32.500 -0.537 0.000 0.968 140 K HN 0.377 nan 8.250 nan 0.000 0.475 141 G N 4.581 113.356 108.800 -0.040 0.000 2.225 141 G HA2 -0.272 3.689 3.960 0.002 0.000 0.267 141 G HA3 -0.272 3.689 3.960 0.002 0.000 0.267 141 G C 0.468 175.439 174.900 0.117 0.000 1.024 141 G CA 0.394 45.533 45.100 0.064 0.000 0.784 141 G HN 0.809 nan 8.290 nan 0.000 0.507 142 I N -0.495 120.089 120.570 0.023 0.000 3.001 142 I HA 0.084 4.255 4.170 0.002 0.000 0.268 142 I C 2.066 178.122 176.117 -0.103 0.000 1.267 142 I CA 0.564 61.797 61.300 -0.113 0.000 1.472 142 I CB 0.039 37.827 38.000 -0.355 0.000 1.089 142 I HN 0.351 nan 8.210 nan 0.000 0.468 143 L N -0.272 120.948 121.223 -0.005 0.000 2.627 143 L HA 0.095 4.436 4.340 0.002 0.000 0.233 143 L C 0.521 177.408 176.870 0.029 0.000 1.144 143 L CA 0.120 54.983 54.840 0.038 0.000 0.892 143 L CB -0.323 41.788 42.059 0.087 0.000 1.039 143 L HN 0.142 nan 8.230 nan 0.000 0.442 144 S N -0.547 115.166 115.700 0.022 0.000 2.563 144 S HA 0.172 4.644 4.470 0.002 0.000 0.279 144 S C 0.642 175.260 174.600 0.030 0.000 1.155 144 S CA -0.885 57.325 58.200 0.017 0.000 0.928 144 S CB 1.191 64.412 63.200 0.034 0.000 1.107 144 S HN 0.341 nan 8.310 nan 0.000 0.462 145 K N 2.460 122.816 120.400 -0.074 0.000 2.211 145 K HA -0.094 4.228 4.320 0.002 0.000 0.204 145 K C 0.523 177.198 176.600 0.125 0.000 1.047 145 K CA 1.597 57.807 56.287 -0.129 0.000 0.935 145 K CB -0.216 31.611 32.500 -1.122 0.000 0.728 145 K HN 0.485 nan 8.250 nan 0.000 0.452 146 D N 1.304 121.767 120.400 0.105 0.000 2.183 146 D HA -0.085 4.556 4.640 0.002 0.000 0.203 146 D C 1.788 178.199 176.300 0.185 0.000 0.969 146 D CA 1.911 56.024 54.000 0.189 0.000 0.842 146 D CB 0.141 41.017 40.800 0.125 0.000 0.957 146 D HN 0.568 nan 8.370 nan 0.000 0.484 147 T N -2.634 112.011 114.554 0.152 0.000 3.022 147 T HA -0.029 4.322 4.350 0.002 0.000 0.250 147 T C 0.843 175.623 174.700 0.133 0.000 1.060 147 T CA -0.506 61.677 62.100 0.138 0.000 1.013 147 T CB -0.333 68.599 68.868 0.107 0.000 0.982 147 T HN -0.091 nan 8.240 nan 0.000 0.508 148 Y N 2.374 122.652 120.300 -0.037 0.000 2.712 148 Y HA 0.129 4.681 4.550 0.002 0.000 0.333 148 Y C 1.398 177.182 175.900 -0.193 0.000 1.225 148 Y CA -1.830 56.171 58.100 -0.165 0.000 1.499 148 Y CB 0.124 38.369 38.460 -0.359 0.000 1.288 148 Y HN 0.209 nan 8.280 nan 0.000 0.575 149 Y N 4.997 124.770 120.300 -0.879 0.000 2.102 149 Y HA -0.380 4.172 4.550 0.002 0.000 0.280 149 Y C 1.430 176.824 175.900 -0.843 0.000 1.178 149 Y CA 2.374 59.995 58.100 -0.799 0.000 1.146 149 Y CB -0.714 37.244 38.460 -0.837 0.000 0.968 149 Y HN 0.750 nan 8.280 nan 0.000 0.504 150 Y N 0.236 119.829 120.300 -1.178 0.000 2.616 150 Y HA -0.067 4.484 4.550 0.002 0.000 0.296 150 Y C 2.622 178.124 175.900 -0.663 0.000 1.154 150 Y CA 1.138 58.704 58.100 -0.890 0.000 1.325 150 Y CB -0.487 37.511 38.460 -0.770 0.000 1.007 150 Y HN 0.140 nan 8.280 nan 0.000 0.542 151 R N -0.030 120.224 120.500 -0.410 0.000 2.070 151 R HA -0.128 4.214 4.340 0.002 0.000 0.233 151 R C 2.516 178.723 176.300 -0.156 0.000 1.137 151 R CA 1.495 57.578 56.100 -0.028 0.000 0.945 151 R CB -0.771 29.515 30.300 -0.022 0.000 0.845 151 R HN 0.420 nan 8.270 nan 0.000 0.430 152 G N 0.086 108.744 108.800 -0.237 0.000 2.418 152 G HA2 -0.206 3.755 3.960 0.002 0.000 0.217 152 G HA3 -0.206 3.755 3.960 0.002 0.000 0.217 152 G C 1.441 176.317 174.900 -0.040 0.000 1.158 152 G CA 0.928 45.976 45.100 -0.087 0.000 0.771 152 G HN 0.233 nan 8.290 nan 0.000 0.545 153 V N 0.104 119.918 119.914 -0.166 0.000 2.287 153 V HA -0.219 3.903 4.120 0.002 0.000 0.248 153 V C 2.483 178.716 176.094 0.233 0.000 1.053 153 V CA 1.539 63.819 62.300 -0.033 0.000 1.027 153 V CB -0.768 30.975 31.823 -0.133 0.000 0.646 153 V HN 0.362 nan 8.190 nan 0.000 0.447 154 Y N 0.056 120.405 120.300 0.080 0.000 2.165 154 Y HA -0.151 4.400 4.550 0.002 0.000 0.286 154 Y C 2.323 178.256 175.900 0.056 0.000 1.155 154 Y CA 0.893 59.041 58.100 0.080 0.000 1.164 154 Y CB -0.921 37.664 38.460 0.209 0.000 0.978 154 Y HN 0.170 nan 8.280 nan 0.000 0.513 155 L N -0.529 120.844 121.223 0.251 0.000 2.093 155 L HA -0.212 4.130 4.340 0.002 0.000 0.208 155 L C 1.981 178.947 176.870 0.159 0.000 1.085 155 L CA 1.284 56.215 54.840 0.151 0.000 0.755 155 L CB -0.503 41.585 42.059 0.049 0.000 0.904 155 L HN 0.100 nan 8.230 nan 0.000 0.435 156 D N 0.335 120.853 120.400 0.196 0.000 2.144 156 D HA -0.161 4.480 4.640 0.002 0.000 0.199 156 D C 2.239 178.721 176.300 0.303 0.000 0.984 156 D CA 1.474 55.642 54.000 0.279 0.000 0.834 156 D CB -0.034 40.918 40.800 0.253 0.000 0.955 156 D HN 0.318 nan 8.370 nan 0.000 0.465 157 A N 0.621 123.588 122.820 0.245 0.000 1.902 157 A HA -0.130 4.191 4.320 0.002 0.000 0.217 157 A C 2.536 180.232 177.584 0.188 0.000 1.181 157 A CA 1.198 53.411 52.037 0.292 0.000 0.623 157 A CB -0.707 18.270 19.000 -0.038 0.000 0.818 157 A HN 0.147 nan 8.150 nan 0.000 0.443 158 V N 0.108 120.069 119.914 0.078 0.000 2.295 158 V HA -0.222 3.900 4.120 0.002 0.000 0.246 158 V C 2.669 178.741 176.094 -0.036 0.000 1.049 158 V CA 2.290 64.598 62.300 0.014 0.000 1.024 158 V CB -0.807 31.015 31.823 -0.002 0.000 0.648 158 V HN 0.618 nan 8.190 nan 0.000 0.447 159 R N 1.191 121.664 120.500 -0.044 0.000 2.120 159 R HA -0.073 4.268 4.340 0.002 0.000 0.234 159 R C 2.083 178.111 176.300 -0.454 0.000 1.123 159 R CA 1.755 57.725 56.100 -0.217 0.000 0.975 159 R CB -1.017 29.184 30.300 -0.164 0.000 0.866 159 R HN 0.459 nan 8.270 nan 0.000 0.446 160 A N 0.333 123.007 122.820 -0.243 0.000 1.933 160 A HA -0.101 4.220 4.320 0.002 0.000 0.218 160 A C 2.233 179.673 177.584 -0.239 0.000 1.175 160 A CA 1.518 53.427 52.037 -0.214 0.000 0.628 160 A CB -0.549 18.642 19.000 0.319 0.000 0.814 160 A HN 0.359 nan 8.150 nan 0.000 0.444 161 L N -0.950 120.200 121.223 -0.122 0.000 2.093 161 L HA -0.178 4.163 4.340 0.002 0.000 0.208 161 L C 2.550 179.282 176.870 -0.231 0.000 1.085 161 L CA 1.538 56.301 54.840 -0.128 0.000 0.755 161 L CB -0.527 41.500 42.059 -0.052 0.000 0.904 161 L HN 0.438 nan 8.230 nan 0.000 0.435 162 E N -0.472 119.573 120.200 -0.259 0.000 2.110 162 E HA -0.186 4.165 4.350 0.002 0.000 0.193 162 E C 2.245 178.602 176.600 -0.404 0.000 0.988 162 E CA 1.269 57.500 56.400 -0.281 0.000 0.804 162 E CB -0.005 29.549 29.700 -0.244 0.000 0.745 162 E HN 0.257 nan 8.360 nan 0.000 0.458 163 V N 1.295 120.875 119.914 -0.555 0.000 2.323 163 V HA -0.218 3.904 4.120 0.002 0.000 0.244 163 V C 2.195 177.614 176.094 -1.124 0.000 1.041 163 V CA 1.071 62.917 62.300 -0.757 0.000 1.025 163 V CB -0.290 31.042 31.823 -0.818 0.000 0.656 163 V HN 0.283 nan 8.190 nan 0.000 0.451 164 I N 0.642 120.680 120.570 -0.887 0.000 2.163 164 I HA -0.299 3.872 4.170 0.002 0.000 0.243 164 I C 2.670 178.454 176.117 -0.555 0.000 1.085 164 I CA 2.128 62.956 61.300 -0.788 0.000 1.347 164 I CB -1.266 36.550 38.000 -0.307 0.000 1.044 164 I HN 0.551 nan 8.210 nan 0.000 0.408 165 Q N 1.151 120.718 119.800 -0.388 0.000 2.226 165 Q HA -0.186 4.156 4.340 0.002 0.000 0.204 165 Q C 2.019 177.870 176.000 -0.248 0.000 0.975 165 Q CA 2.220 57.872 55.803 -0.251 0.000 0.866 165 Q CB -0.098 28.516 28.738 -0.206 0.000 0.915 165 Q HN 0.559 nan 8.270 nan 0.000 0.440 166 S N -0.653 114.828 115.700 -0.365 0.000 2.522 166 S HA 0.064 4.535 4.470 0.002 0.000 0.227 166 S C 0.156 174.711 174.600 -0.076 0.000 0.986 166 S CA -0.515 57.543 58.200 -0.237 0.000 0.929 166 S CB -0.154 62.891 63.200 -0.258 0.000 0.769 166 S HN 0.234 nan 8.310 nan 0.000 0.529 167 F N 3.052 122.930 119.950 -0.120 0.000 2.495 167 F HA 0.375 4.904 4.527 0.002 0.000 0.365 167 F C -1.405 174.360 175.800 -0.058 0.000 1.090 167 F CA -2.750 55.192 58.000 -0.096 0.000 1.235 167 F CB -0.044 38.895 39.000 -0.102 0.000 1.119 167 F HN 0.008 nan 8.300 nan 0.000 0.562 168 P HA -0.186 nan 4.420 nan 0.000 0.216 168 P C 1.325 178.647 177.300 0.036 0.000 1.150 168 P CA 1.462 64.596 63.100 0.056 0.000 0.837 168 P CB 0.078 31.794 31.700 0.026 0.000 0.786 169 E N -0.210 120.025 120.200 0.060 0.000 2.511 169 E HA -0.016 4.335 4.350 0.002 0.000 0.196 169 E C 0.047 176.670 176.600 0.038 0.000 1.066 169 E CA 0.500 56.904 56.400 0.007 0.000 0.871 169 E CB -0.488 29.256 29.700 0.072 0.000 0.863 169 E HN 0.068 nan 8.360 nan 0.000 0.520 170 V N 2.295 122.281 119.914 0.120 0.000 2.472 170 V HA 0.118 4.239 4.120 0.002 0.000 0.290 170 V C -0.208 175.912 176.094 0.043 0.000 1.037 170 V CA -0.869 61.509 62.300 0.130 0.000 0.908 170 V CB 1.623 33.550 31.823 0.175 0.000 0.985 170 V HN 0.042 nan 8.190 nan 0.000 0.454 171 D N 3.543 123.970 120.400 0.046 0.000 2.411 171 D HA 0.096 4.737 4.640 0.002 0.000 0.225 171 D C 1.408 177.692 176.300 -0.027 0.000 1.156 171 D CA -0.320 53.687 54.000 0.013 0.000 0.874 171 D CB 1.043 41.875 40.800 0.053 0.000 1.034 171 D HN 0.798 nan 8.370 nan 0.000 0.502 172 E N 2.884 123.002 120.200 -0.136 0.000 2.273 172 E HA -0.261 4.090 4.350 0.002 0.000 0.198 172 E C 0.420 176.875 176.600 -0.243 0.000 1.002 172 E CA 1.112 57.376 56.400 -0.227 0.000 0.828 172 E CB -0.215 29.278 29.700 -0.345 0.000 0.747 172 E HN 0.545 nan 8.360 nan 0.000 0.491 173 H N 0.505 119.581 119.070 0.009 0.000 2.539 173 H HA 0.265 4.822 4.556 0.002 0.000 0.269 173 H C 0.274 175.616 175.328 0.023 0.000 0.980 173 H CA 0.305 56.358 56.048 0.009 0.000 1.152 173 H CB 0.393 30.159 29.762 0.006 0.000 1.407 173 H HN 0.125 nan 8.280 nan 0.000 0.564 174 R N 0.790 121.361 120.500 0.118 0.000 2.738 174 R HA 0.373 4.714 4.340 0.002 0.000 0.280 174 R C -0.688 175.676 176.300 0.108 0.000 1.456 174 R CA -0.097 56.073 56.100 0.116 0.000 1.612 174 R CB 0.936 31.312 30.300 0.127 0.000 1.286 174 R HN 0.022 nan 8.270 nan 0.000 0.660 175 I N 0.387 121.000 120.570 0.071 0.000 2.433 175 I HA 0.481 4.652 4.170 0.002 0.000 0.292 175 I C 0.459 176.596 176.117 0.034 0.000 1.001 175 I CA -0.814 60.517 61.300 0.053 0.000 1.119 175 I CB 2.170 40.182 38.000 0.020 0.000 1.289 175 I HN 0.271 nan 8.210 nan 0.000 0.438 176 G N 4.661 113.465 108.800 0.006 0.000 2.481 176 G HA2 0.679 4.641 3.960 0.002 0.000 0.315 176 G HA3 0.679 4.641 3.960 0.002 0.000 0.315 176 G C -1.007 173.866 174.900 -0.045 0.000 1.231 176 G CA -0.532 44.557 45.100 -0.018 0.000 0.968 176 G HN 0.473 nan 8.290 nan 0.000 0.482 177 V N -0.379 119.535 119.914 0.001 0.000 2.448 177 V HA 0.853 4.975 4.120 0.002 0.000 0.295 177 V C -0.054 176.062 176.094 0.036 0.000 1.025 177 V CA -0.932 61.405 62.300 0.062 0.000 0.859 177 V CB 0.667 32.603 31.823 0.188 0.000 0.988 177 V HN 0.947 nan 8.190 nan 0.000 0.431 178 I N 1.392 121.964 120.570 0.003 0.000 3.074 178 I HA 1.133 5.304 4.170 0.002 0.000 0.310 178 I C 0.021 176.201 176.117 0.105 0.000 1.153 178 I CA -0.775 60.520 61.300 -0.007 0.000 0.993 178 I CB 2.426 40.325 38.000 -0.170 0.000 1.237 178 I HN 1.153 nan 8.210 nan 0.000 0.443 179 G N 0.789 109.646 108.800 0.094 0.000 2.340 179 G HA2 0.503 4.464 3.960 0.002 0.000 0.300 179 G HA3 0.503 4.464 3.960 0.002 0.000 0.300 179 G C -1.468 173.464 174.900 0.054 0.000 1.488 179 G CA -0.243 44.938 45.100 0.134 0.000 0.878 179 G HN 1.083 nan 8.290 nan 0.000 0.618 180 G N -0.736 108.102 108.800 0.064 0.000 2.452 180 G HA2 0.722 4.684 3.960 0.002 0.000 0.324 180 G HA3 0.722 4.684 3.960 0.002 0.000 0.324 180 G C 0.573 175.538 174.900 0.109 0.000 1.214 180 G CA 1.053 46.114 45.100 -0.064 0.000 0.947 180 G HN 2.110 nan 8.290 nan 0.000 0.478 181 S N 0.325 116.122 115.700 0.161 0.000 4.150 181 S HA -0.400 4.071 4.470 0.002 0.000 0.575 181 S C 2.057 176.838 174.600 0.301 0.000 1.878 181 S CA 2.178 60.613 58.200 0.391 0.000 4.245 181 S CB -1.548 61.955 63.200 0.506 0.000 0.231 181 S HN 1.090 nan 8.310 nan 0.000 0.469 182 Q N 1.096 121.079 119.800 0.305 0.000 2.135 182 Q HA -0.069 4.273 4.340 0.002 0.000 0.204 182 Q C 2.124 178.243 176.000 0.199 0.000 0.981 182 Q CA 2.198 58.210 55.803 0.348 0.000 0.856 182 Q CB -1.068 27.925 28.738 0.425 0.000 0.902 182 Q HN 0.777 nan 8.270 nan 0.000 0.425 183 G N -0.281 108.630 108.800 0.184 0.000 2.408 183 G HA2 -0.180 3.781 3.960 0.002 0.000 0.217 183 G HA3 -0.180 3.781 3.960 0.002 0.000 0.217 183 G C 1.300 176.250 174.900 0.084 0.000 1.150 183 G CA 0.571 45.770 45.100 0.165 0.000 0.776 183 G HN 0.521 nan 8.290 nan 0.000 0.542 184 G N 0.975 109.812 108.800 0.062 0.000 2.408 184 G HA2 0.097 4.058 3.960 0.002 0.000 0.217 184 G HA3 0.097 4.058 3.960 0.002 0.000 0.217 184 G C 1.997 176.872 174.900 -0.041 0.000 1.150 184 G CA 1.412 46.514 45.100 0.003 0.000 0.776 184 G HN 0.594 nan 8.290 nan 0.000 0.542 185 A N 0.677 123.485 122.820 -0.019 0.000 1.898 185 A HA 0.136 4.457 4.320 0.002 0.000 0.216 185 A C 2.401 179.816 177.584 -0.281 0.000 1.181 185 A CA 1.086 53.071 52.037 -0.088 0.000 0.620 185 A CB -0.363 18.632 19.000 -0.008 0.000 0.819 185 A HN 0.338 nan 8.150 nan 0.000 0.442 186 L N -0.857 120.154 121.223 -0.355 0.000 2.093 186 L HA -0.176 4.166 4.340 0.002 0.000 0.208 186 L C 3.080 179.460 176.870 -0.817 0.000 1.085 186 L CA 1.002 55.405 54.840 -0.728 0.000 0.755 186 L CB -0.685 40.784 42.059 -0.982 0.000 0.904 186 L HN 0.455 nan 8.230 nan 0.000 0.435 187 A N 0.582 123.108 122.820 -0.489 0.000 1.877 187 A HA -0.168 4.154 4.320 0.002 0.000 0.216 187 A C 2.213 179.693 177.584 -0.173 0.000 1.186 187 A CA 1.440 53.368 52.037 -0.182 0.000 0.620 187 A CB -0.575 18.450 19.000 0.042 0.000 0.822 187 A HN 0.318 nan 8.150 nan 0.000 0.443 188 I N -0.340 120.124 120.570 -0.177 0.000 2.252 188 I HA -0.264 3.908 4.170 0.002 0.000 0.245 188 I C 2.979 178.971 176.117 -0.209 0.000 1.102 188 I CA 1.033 62.247 61.300 -0.143 0.000 1.385 188 I CB -0.362 37.573 38.000 -0.107 0.000 1.064 188 I HN 0.370 nan 8.210 nan 0.000 0.414 189 A N 0.785 123.384 122.820 -0.367 0.000 1.902 189 A HA -0.159 4.162 4.320 0.002 0.000 0.217 189 A C 2.548 179.895 177.584 -0.394 0.000 1.181 189 A CA 1.831 53.568 52.037 -0.500 0.000 0.623 189 A CB -0.789 17.548 19.000 -1.104 0.000 0.818 189 A HN 0.432 nan 8.150 nan 0.000 0.443 190 A N -0.091 122.507 122.820 -0.370 0.000 1.877 190 A HA 0.146 4.467 4.320 0.002 0.000 0.216 190 A C 2.488 180.003 177.584 -0.115 0.000 1.186 190 A CA 2.116 54.024 52.037 -0.215 0.000 0.620 190 A CB -1.027 17.884 19.000 -0.148 0.000 0.822 190 A HN 1.109 nan 8.150 nan 0.000 0.443 191 A N -0.513 122.253 122.820 -0.090 0.000 2.015 191 A HA 0.236 4.557 4.320 0.002 0.000 0.219 191 A C 2.354 179.926 177.584 -0.020 0.000 1.163 191 A CA 1.823 53.837 52.037 -0.039 0.000 0.646 191 A CB -0.694 18.294 19.000 -0.021 0.000 0.806 191 A HN 0.988 nan 8.150 nan 0.000 0.448 192 A N -0.608 122.197 122.820 -0.025 0.000 1.970 192 A HA 0.210 4.531 4.320 0.002 0.000 0.216 192 A C 1.915 179.565 177.584 0.111 0.000 1.170 192 A CA 1.065 53.159 52.037 0.094 0.000 0.645 192 A CB -0.302 18.750 19.000 0.086 0.000 0.816 192 A HN 0.439 nan 8.150 nan 0.000 0.447 193 L N -1.065 120.140 121.223 -0.030 0.000 2.529 193 L HA 0.175 4.516 4.340 0.002 0.000 0.223 193 L C 0.855 177.672 176.870 -0.088 0.000 1.113 193 L CA 0.356 55.150 54.840 -0.077 0.000 0.861 193 L CB 0.255 42.221 42.059 -0.155 0.000 1.012 193 L HN 0.338 nan 8.230 nan 0.000 0.461 194 S N -0.370 115.287 115.700 -0.072 0.000 2.546 194 S HA 0.267 4.738 4.470 0.002 0.000 0.274 194 S C -0.556 174.012 174.600 -0.053 0.000 1.121 194 S CA -0.715 57.445 58.200 -0.067 0.000 0.887 194 S CB 1.561 64.726 63.200 -0.058 0.000 1.094 194 S HN 0.277 nan 8.310 nan 0.000 0.474 195 D N 3.461 123.829 120.400 -0.054 0.000 2.368 195 D HA 0.168 4.809 4.640 0.002 0.000 0.218 195 D C 1.329 177.613 176.300 -0.026 0.000 1.112 195 D CA -0.134 53.843 54.000 -0.037 0.000 0.834 195 D CB -0.267 40.508 40.800 -0.041 0.000 0.953 195 D HN 0.538 nan 8.370 nan 0.000 0.505 196 I N 0.022 120.571 120.570 -0.036 0.000 2.202 196 I HA -0.042 4.129 4.170 0.002 0.000 0.242 196 I C -1.185 174.922 176.117 -0.017 0.000 1.091 196 I CA 0.313 61.590 61.300 -0.038 0.000 1.368 196 I CB -1.320 36.644 38.000 -0.060 0.000 1.058 196 I HN -0.059 nan 8.210 nan 0.000 0.410 197 P HA -0.015 nan 4.420 nan 0.000 0.268 197 P C 0.262 177.568 177.300 0.010 0.000 1.205 197 P CA 0.490 63.594 63.100 0.008 0.000 0.771 197 P CB 0.724 32.434 31.700 0.016 0.000 0.858 198 K N 2.274 122.684 120.400 0.017 0.000 2.202 198 K HA 0.087 4.409 4.320 0.002 0.000 0.201 198 K C 0.386 176.971 176.600 -0.026 0.000 1.051 198 K CA 0.731 57.021 56.287 0.005 0.000 0.977 198 K CB 0.317 32.831 32.500 0.023 0.000 0.792 198 K HN 0.402 nan 8.250 nan 0.000 0.469 199 V N -1.782 118.134 119.914 0.004 0.000 3.130 199 V HA 0.631 4.752 4.120 0.002 0.000 0.310 199 V C -0.929 175.228 176.094 0.105 0.000 1.158 199 V CA -1.065 61.263 62.300 0.046 0.000 1.029 199 V CB 2.053 33.907 31.823 0.052 0.000 1.057 199 V HN -0.239 nan 8.190 nan 0.000 0.436 200 V N 1.326 121.332 119.914 0.153 0.000 2.709 200 V HA 0.724 4.845 4.120 0.002 0.000 0.308 200 V C -0.702 175.399 176.094 0.012 0.000 1.062 200 V CA -0.497 61.847 62.300 0.073 0.000 0.901 200 V CB 1.881 33.722 31.823 0.031 0.000 1.003 200 V HN 0.834 nan 8.190 nan 0.000 0.425 201 V N 3.236 123.138 119.914 -0.020 0.000 2.482 201 V HA 0.841 4.962 4.120 0.002 0.000 0.295 201 V C -0.014 176.072 176.094 -0.014 0.000 1.026 201 V CA -0.420 61.834 62.300 -0.077 0.000 0.856 201 V CB 1.697 33.474 31.823 -0.078 0.000 1.001 201 V HN 1.041 nan 8.190 nan 0.000 0.424 202 A N 3.254 126.061 122.820 -0.022 0.000 2.332 202 A HA 0.760 5.081 4.320 0.002 0.000 0.300 202 A C -0.913 176.571 177.584 -0.167 0.000 1.153 202 A CA -0.644 51.358 52.037 -0.058 0.000 0.764 202 A CB 0.740 19.708 19.000 -0.053 0.000 1.174 202 A HN 0.772 nan 8.150 nan 0.000 0.467 203 D N 2.448 122.669 120.400 -0.297 0.000 2.317 203 D HA 0.385 5.027 4.640 0.002 0.000 0.252 203 D C -0.170 175.560 176.300 -0.951 0.000 1.174 203 D CA 0.475 53.999 54.000 -0.793 0.000 0.866 203 D CB -0.018 40.170 40.800 -1.019 0.000 1.127 203 D HN 0.560 nan 8.370 nan 0.000 0.467 204 Y N 0.084 120.322 120.300 -0.103 0.000 3.027 204 Y HA -0.205 4.346 4.550 0.002 0.000 0.213 204 Y C -2.184 173.785 175.900 0.114 0.000 1.196 204 Y CA -1.318 56.792 58.100 0.017 0.000 0.780 204 Y CB -2.145 36.364 38.460 0.081 0.000 1.183 204 Y HN 0.284 nan 8.280 nan 0.000 0.395 205 P HA -0.045 nan 4.420 nan 0.000 0.265 205 P C 0.064 177.535 177.300 0.284 0.000 1.193 205 P CA 0.356 63.557 63.100 0.168 0.000 0.765 205 P CB 0.974 32.712 31.700 0.064 0.000 0.823 206 Y N 4.574 124.942 120.300 0.113 0.000 2.453 206 Y HA 0.268 4.819 4.550 0.002 0.000 0.344 206 Y C 1.237 177.144 175.900 0.011 0.000 1.323 206 Y CA -0.966 57.166 58.100 0.053 0.000 1.526 206 Y CB 0.092 38.547 38.460 -0.009 0.000 1.603 206 Y HN 0.279 nan 8.280 nan 0.000 0.563 207 L N 1.801 122.638 121.223 -0.644 0.000 3.660 207 L HA -0.244 4.098 4.340 0.002 0.000 0.440 207 L C -0.382 176.147 176.870 -0.569 0.000 1.262 207 L CA 0.974 55.435 54.840 -0.632 0.000 0.837 207 L CB -2.033 39.857 42.059 -0.282 0.000 1.689 207 L HN 0.457 nan 8.230 nan 0.000 0.890 208 S N 0.385 115.821 115.700 -0.439 0.000 2.557 208 S HA 0.612 5.083 4.470 0.002 0.000 0.291 208 S C 0.433 174.840 174.600 -0.320 0.000 1.116 208 S CA -0.180 57.840 58.200 -0.300 0.000 0.992 208 S CB 1.576 64.744 63.200 -0.054 0.000 1.028 208 S HN 0.485 nan 8.310 nan 0.000 0.484 209 N N 3.005 121.557 118.700 -0.246 0.000 2.714 209 N HA -0.165 4.577 4.740 0.002 0.000 0.253 209 N C 0.155 175.581 175.510 -0.140 0.000 1.024 209 N CA 0.734 53.712 53.050 -0.122 0.000 0.726 209 N CB -1.794 36.692 38.487 -0.002 0.000 0.908 209 N HN 0.603 nan 8.380 nan 0.000 0.542 210 F N 0.513 120.450 119.950 -0.021 0.000 2.085 210 F HA -0.250 4.278 4.527 0.002 0.000 0.299 210 F C 2.152 177.956 175.800 0.008 0.000 1.096 210 F CA 2.164 60.170 58.000 0.010 0.000 1.227 210 F CB -0.290 38.828 39.000 0.197 0.000 0.983 210 F HN 0.413 nan 8.300 nan 0.000 0.482 211 E N -0.646 119.614 120.200 0.099 0.000 2.153 211 E HA -0.247 4.104 4.350 0.002 0.000 0.194 211 E C 2.179 178.727 176.600 -0.087 0.000 0.988 211 E CA 1.262 57.550 56.400 -0.187 0.000 0.811 211 E CB -0.204 29.278 29.700 -0.363 0.000 0.746 211 E HN 0.325 nan 8.360 nan 0.000 0.466 212 R N 0.898 121.373 120.500 -0.041 0.000 2.112 212 R HA 0.068 4.409 4.340 0.002 0.000 0.216 212 R C 2.140 178.401 176.300 -0.065 0.000 1.080 212 R CA 1.173 57.254 56.100 -0.032 0.000 0.996 212 R CB -0.286 30.030 30.300 0.027 0.000 0.902 212 R HN 0.083 nan 8.270 nan 0.000 0.449 213 A N 0.978 123.701 122.820 -0.161 0.000 1.892 213 A HA -0.169 4.152 4.320 0.002 0.000 0.218 213 A C 2.218 179.710 177.584 -0.154 0.000 1.188 213 A CA 2.055 53.873 52.037 -0.365 0.000 0.631 213 A CB -1.113 17.215 19.000 -1.119 0.000 0.822 213 A HN 0.374 nan 8.150 nan 0.000 0.447 214 V N -2.800 117.124 119.914 0.015 0.000 3.078 214 V HA -0.099 4.022 4.120 0.002 0.000 0.265 214 V C 1.069 177.244 176.094 0.136 0.000 1.122 214 V CA 2.322 64.717 62.300 0.158 0.000 1.141 214 V CB -0.585 31.437 31.823 0.332 0.000 0.735 214 V HN 0.383 nan 8.190 nan 0.000 0.498 215 D N -0.348 120.101 120.400 0.081 0.000 2.389 215 D HA 0.211 4.852 4.640 0.002 0.000 0.206 215 D C 1.770 178.107 176.300 0.061 0.000 1.055 215 D CA 0.784 54.825 54.000 0.068 0.000 0.856 215 D CB 1.292 42.114 40.800 0.035 0.000 0.957 215 D HN 0.505 nan 8.370 nan 0.000 0.509 216 V N 0.214 120.165 119.914 0.062 0.000 3.359 216 V HA 0.294 4.415 4.120 0.002 0.000 0.245 216 V C 1.046 177.259 176.094 0.199 0.000 1.247 216 V CA 0.095 62.459 62.300 0.105 0.000 1.145 216 V CB 0.170 32.016 31.823 0.039 0.000 0.906 216 V HN 0.081 nan 8.190 nan 0.000 0.464 217 A N 0.407 123.327 122.820 0.167 0.000 2.531 217 A HA 0.357 4.678 4.320 0.002 0.000 0.236 217 A C 0.665 178.331 177.584 0.137 0.000 1.062 217 A CA 0.514 52.676 52.037 0.208 0.000 0.760 217 A CB 0.085 19.256 19.000 0.285 0.000 0.995 217 A HN 0.446 nan 8.150 nan 0.000 0.501 218 L N 0.501 121.762 121.223 0.063 0.000 2.858 218 L HA 0.252 4.594 4.340 0.002 0.000 0.251 218 L C 0.310 177.175 176.870 -0.008 0.000 1.149 218 L CA 0.186 55.021 54.840 -0.009 0.000 0.955 218 L CB -0.106 41.871 42.059 -0.137 0.000 1.289 218 L HN 0.721 nan 8.230 nan 0.000 0.542 219 E N -0.544 119.664 120.200 0.014 0.000 2.445 219 E HA 0.354 4.705 4.350 0.002 0.000 0.273 219 E C -0.908 175.709 176.600 0.028 0.000 0.961 219 E CA -0.853 55.549 56.400 0.003 0.000 0.807 219 E CB 1.352 31.029 29.700 -0.039 0.000 1.362 219 E HN -0.133 nan 8.360 nan 0.000 0.453 220 Q N 1.316 121.122 119.800 0.010 0.000 2.492 220 Q HA 0.147 4.489 4.340 0.002 0.000 0.238 220 Q C -1.590 174.346 176.000 -0.107 0.000 1.045 220 Q CA -1.085 54.719 55.803 0.001 0.000 0.934 220 Q CB 0.259 29.011 28.738 0.024 0.000 1.276 220 Q HN 0.330 nan 8.270 nan 0.000 0.521 221 P HA 0.048 nan 4.420 nan 0.000 0.275 221 P C 0.461 177.803 177.300 0.070 0.000 1.310 221 P CA 0.285 63.297 63.100 -0.147 0.000 0.904 221 P CB 0.246 31.612 31.700 -0.556 0.000 1.381 222 Y N 1.210 121.634 120.300 0.206 0.000 2.207 222 Y HA -0.124 4.427 4.550 0.002 0.000 0.287 222 Y C 2.331 178.322 175.900 0.153 0.000 1.156 222 Y CA 1.134 59.384 58.100 0.251 0.000 1.182 222 Y CB -1.358 37.256 38.460 0.257 0.000 0.979 222 Y HN -0.133 nan 8.280 nan 0.000 0.521 223 L N -0.212 121.173 121.223 0.271 0.000 2.549 223 L HA -0.202 4.140 4.340 0.002 0.000 0.230 223 L C 1.971 178.907 176.870 0.111 0.000 1.162 223 L CA 0.989 55.931 54.840 0.170 0.000 0.834 223 L CB -0.508 41.627 42.059 0.126 0.000 0.947 223 L HN 0.311 nan 8.230 nan 0.000 0.452 224 E N 0.496 120.761 120.200 0.108 0.000 2.153 224 E HA -0.194 4.157 4.350 0.002 0.000 0.194 224 E C 2.253 178.856 176.600 0.005 0.000 0.988 224 E CA 0.977 57.417 56.400 0.066 0.000 0.811 224 E CB 0.004 29.751 29.700 0.077 0.000 0.746 224 E HN 0.567 nan 8.360 nan 0.000 0.466 225 I N 1.375 121.931 120.570 -0.024 0.000 2.252 225 I HA -0.261 3.910 4.170 0.002 0.000 0.245 225 I C 1.685 177.548 176.117 -0.423 0.000 1.102 225 I CA 0.952 62.090 61.300 -0.271 0.000 1.385 225 I CB -0.353 37.538 38.000 -0.181 0.000 1.064 225 I HN 0.070 nan 8.210 nan 0.000 0.414 226 N N 0.795 119.440 118.700 -0.091 0.000 2.120 226 N HA -0.147 4.594 4.740 0.002 0.000 0.188 226 N C 1.942 177.466 175.510 0.023 0.000 1.024 226 N CA 1.546 54.623 53.050 0.045 0.000 0.852 226 N CB -0.395 38.169 38.487 0.129 0.000 1.003 226 N HN 0.160 nan 8.380 nan 0.000 0.424 227 S N -0.176 115.535 115.700 0.018 0.000 2.383 227 S HA -0.167 4.304 4.470 0.002 0.000 0.229 227 S C 1.691 176.312 174.600 0.035 0.000 1.030 227 S CA 0.835 59.057 58.200 0.037 0.000 1.002 227 S CB -0.478 62.750 63.200 0.047 0.000 0.829 227 S HN 0.447 nan 8.310 nan 0.000 0.467 228 Y N 1.734 121.937 120.300 -0.162 0.000 2.145 228 Y HA -0.146 4.405 4.550 0.002 0.000 0.286 228 Y C 1.706 177.575 175.900 -0.051 0.000 1.145 228 Y CA 1.226 59.229 58.100 -0.163 0.000 1.148 228 Y CB -0.568 37.710 38.460 -0.303 0.000 0.981 228 Y HN 0.179 nan 8.280 nan 0.000 0.507 229 F N 0.256 120.161 119.950 -0.074 0.000 2.293 229 F HA -0.077 4.451 4.527 0.002 0.000 0.300 229 F C 2.407 178.130 175.800 -0.128 0.000 1.086 229 F CA 1.192 59.096 58.000 -0.160 0.000 1.375 229 F CB -0.980 38.003 39.000 -0.029 0.000 1.045 229 F HN -0.004 nan 8.300 nan 0.000 0.516 230 R N 0.002 120.560 120.500 0.097 0.000 2.092 230 R HA -0.072 4.269 4.340 0.002 0.000 0.231 230 R C 2.136 178.431 176.300 -0.009 0.000 1.119 230 R CA 1.113 57.242 56.100 0.049 0.000 0.970 230 R CB -0.209 30.119 30.300 0.047 0.000 0.864 230 R HN 0.222 nan 8.270 nan 0.000 0.440 231 R N -0.203 120.265 120.500 -0.054 0.000 2.240 231 R HA 0.098 4.439 4.340 0.002 0.000 0.203 231 R C 0.060 176.284 176.300 -0.128 0.000 1.011 231 R CA 0.521 56.574 56.100 -0.077 0.000 1.007 231 R CB 0.245 30.508 30.300 -0.061 0.000 0.911 231 R HN 0.188 nan 8.270 nan 0.000 0.468 232 N N 0.473 119.050 118.700 -0.205 0.000 2.762 232 N HA 0.028 4.770 4.740 0.002 0.000 0.252 232 N C -0.175 175.260 175.510 -0.125 0.000 1.269 232 N CA -0.019 52.905 53.050 -0.210 0.000 0.799 232 N CB 1.870 40.103 38.487 -0.424 0.000 1.173 232 N HN 0.049 nan 8.380 nan 0.000 0.516 233 S N -0.747 114.912 115.700 -0.069 0.000 2.555 233 S HA -0.119 4.352 4.470 0.002 0.000 0.230 233 S C 0.591 175.159 174.600 -0.053 0.000 0.978 233 S CA 0.216 58.388 58.200 -0.046 0.000 0.934 233 S CB -0.115 63.067 63.200 -0.029 0.000 0.766 233 S HN 0.458 nan 8.310 nan 0.000 0.533 234 D N 3.278 123.646 120.400 -0.053 0.000 2.472 234 D HA 0.154 4.795 4.640 0.002 0.000 0.248 234 D C -1.497 174.767 176.300 -0.060 0.000 1.174 234 D CA -1.754 52.219 54.000 -0.044 0.000 0.883 234 D CB 1.005 41.788 40.800 -0.029 0.000 1.149 234 D HN 0.046 nan 8.370 nan 0.000 0.488 235 P HA -0.171 nan 4.420 nan 0.000 0.216 235 P C 0.789 178.050 177.300 -0.064 0.000 1.150 235 P CA 1.506 64.563 63.100 -0.072 0.000 0.843 235 P CB 0.149 31.820 31.700 -0.049 0.000 0.787 236 K N -0.747 119.632 120.400 -0.034 0.000 2.209 236 K HA -0.050 4.271 4.320 0.002 0.000 0.204 236 K C 1.854 178.451 176.600 -0.005 0.000 1.048 236 K CA 0.958 57.236 56.287 -0.014 0.000 0.940 236 K CB -0.632 31.867 32.500 -0.001 0.000 0.729 236 K HN 0.071 nan 8.250 nan 0.000 0.451 237 V N 1.520 121.428 119.914 -0.010 0.000 2.453 237 V HA -0.209 3.912 4.120 0.002 0.000 0.247 237 V C 2.285 178.400 176.094 0.035 0.000 1.048 237 V CA 1.659 63.984 62.300 0.042 0.000 1.049 237 V CB -0.312 31.534 31.823 0.037 0.000 0.672 237 V HN 0.366 nan 8.190 nan 0.000 0.457 238 E N 0.154 120.260 120.200 -0.157 0.000 2.072 238 E HA -0.240 4.112 4.350 0.002 0.000 0.191 238 E C 2.208 178.726 176.600 -0.137 0.000 0.985 238 E CA 1.429 57.544 56.400 -0.475 0.000 0.801 238 E CB -0.023 29.231 29.700 -0.743 0.000 0.750 238 E HN 0.686 nan 8.360 nan 0.000 0.452 239 E N 0.302 120.486 120.200 -0.027 0.000 2.038 239 E HA -0.249 4.103 4.350 0.002 0.000 0.195 239 E C 2.112 178.758 176.600 0.076 0.000 1.000 239 E CA 1.336 57.774 56.400 0.064 0.000 0.803 239 E CB -0.042 29.674 29.700 0.026 0.000 0.750 239 E HN -0.035 nan 8.360 nan 0.000 0.448 240 K N 0.972 121.400 120.400 0.046 0.000 2.057 240 K HA -0.118 4.203 4.320 0.002 0.000 0.207 240 K C 1.830 178.450 176.600 0.033 0.000 1.049 240 K CA 1.426 57.742 56.287 0.049 0.000 0.931 240 K CB -0.415 32.117 32.500 0.053 0.000 0.714 240 K HN 0.122 nan 8.250 nan 0.000 0.440 241 A N -0.284 122.552 122.820 0.026 0.000 1.883 241 A HA -0.108 4.214 4.320 0.002 0.000 0.217 241 A C 2.174 179.657 177.584 -0.169 0.000 1.186 241 A CA 1.595 53.590 52.037 -0.069 0.000 0.624 241 A CB -0.933 18.113 19.000 0.076 0.000 0.822 241 A HN 0.394 nan 8.150 nan 0.000 0.444 242 F N -0.328 119.655 119.950 0.054 0.000 2.293 242 F HA -0.084 4.445 4.527 0.002 0.000 0.300 242 F C 2.364 178.129 175.800 -0.058 0.000 1.086 242 F CA 1.233 59.229 58.000 -0.006 0.000 1.375 242 F CB 0.025 39.039 39.000 0.023 0.000 1.045 242 F HN 0.391 nan 8.300 nan 0.000 0.516 243 E N 0.159 120.426 120.200 0.112 0.000 2.047 243 E HA -0.180 4.172 4.350 0.002 0.000 0.191 243 E C 1.997 178.608 176.600 0.018 0.000 0.987 243 E CA 1.825 58.244 56.400 0.031 0.000 0.799 243 E CB -0.065 29.667 29.700 0.054 0.000 0.752 243 E HN 0.221 nan 8.360 nan 0.000 0.449 244 T N 1.608 116.185 114.554 0.038 0.000 2.674 244 T HA -0.144 4.207 4.350 0.002 0.000 0.265 244 T C 1.912 176.660 174.700 0.081 0.000 1.039 244 T CA 1.293 63.438 62.100 0.075 0.000 1.150 244 T CB -0.264 68.538 68.868 -0.111 0.000 0.864 244 T HN 0.157 nan 8.240 nan 0.000 0.427 245 L N 1.704 122.833 121.223 -0.157 0.000 2.127 245 L HA -0.143 4.198 4.340 0.002 0.000 0.211 245 L C 2.885 179.834 176.870 0.132 0.000 1.089 245 L CA 1.402 56.101 54.840 -0.236 0.000 0.757 245 L CB -0.823 40.803 42.059 -0.722 0.000 0.899 245 L HN 0.407 nan 8.230 nan 0.000 0.434 246 S N -0.787 114.941 115.700 0.047 0.000 2.400 246 S HA -0.235 4.236 4.470 0.002 0.000 0.232 246 S C 1.836 176.446 174.600 0.016 0.000 1.025 246 S CA 1.007 59.206 58.200 -0.003 0.000 0.993 246 S CB -0.727 62.349 63.200 -0.207 0.000 0.808 246 S HN 0.442 nan 8.310 nan 0.000 0.478 247 Y N 0.597 120.880 120.300 -0.028 0.000 2.571 247 Y HA 0.206 4.758 4.550 0.002 0.000 0.294 247 Y C 1.149 176.923 175.900 -0.210 0.000 1.141 247 Y CA 0.413 58.351 58.100 -0.270 0.000 1.308 247 Y CB -0.380 37.340 38.460 -1.234 0.000 1.002 247 Y HN 0.366 nan 8.280 nan 0.000 0.551 248 F N -1.915 118.379 119.950 0.574 0.000 2.706 248 F HA 0.170 4.699 4.527 0.002 0.000 0.313 248 F C 0.564 176.705 175.800 0.569 0.000 1.096 248 F CA -0.827 57.538 58.000 0.609 0.000 1.219 248 F CB 0.249 39.483 39.000 0.391 0.000 1.051 248 F HN -0.239 nan 8.300 nan 0.000 0.568 249 D N 1.894 122.657 120.400 0.606 0.000 2.417 249 D HA 0.059 4.700 4.640 0.002 0.000 0.250 249 D C 1.380 177.755 176.300 0.124 0.000 1.166 249 D CA 0.314 54.525 54.000 0.352 0.000 0.881 249 D CB 1.136 42.103 40.800 0.280 0.000 1.164 249 D HN 0.189 nan 8.370 nan 0.000 0.467 250 L N 4.468 125.700 121.223 0.015 0.000 2.191 250 L HA -0.176 4.165 4.340 0.002 0.000 0.212 250 L C 2.269 179.062 176.870 -0.128 0.000 1.103 250 L CA 0.733 55.547 54.840 -0.042 0.000 0.769 250 L CB -0.475 41.556 42.059 -0.047 0.000 0.908 250 L HN 0.614 nan 8.230 nan 0.000 0.438 251 I N -3.064 117.394 120.570 -0.188 0.000 2.756 251 I HA -0.158 4.013 4.170 0.002 0.000 0.262 251 I C 1.714 177.497 176.117 -0.556 0.000 1.225 251 I CA 1.260 62.327 61.300 -0.388 0.000 1.472 251 I CB -0.373 37.356 38.000 -0.452 0.000 1.094 251 I HN 0.227 nan 8.210 nan 0.000 0.454 252 N N 1.032 119.475 118.700 -0.429 0.000 2.388 252 N HA 0.198 4.939 4.740 0.002 0.000 0.176 252 N C 1.750 176.879 175.510 -0.634 0.000 1.062 252 N CA 0.716 53.382 53.050 -0.641 0.000 0.895 252 N CB 0.434 38.436 38.487 -0.809 0.000 1.018 252 N HN 0.417 nan 8.380 nan 0.000 0.456 253 L N 0.337 121.362 121.223 -0.330 0.000 2.354 253 L HA 0.249 4.591 4.340 0.002 0.000 0.212 253 L C 2.300 179.030 176.870 -0.233 0.000 1.091 253 L CA 0.211 54.863 54.840 -0.312 0.000 0.828 253 L CB -0.236 41.750 42.059 -0.122 0.000 0.973 253 L HN -0.019 nan 8.230 nan 0.000 0.461 254 A N 0.861 123.579 122.820 -0.170 0.000 1.958 254 A HA -0.225 4.097 4.320 0.002 0.000 0.221 254 A C 2.338 179.891 177.584 -0.051 0.000 1.178 254 A CA 1.976 53.963 52.037 -0.083 0.000 0.642 254 A CB -1.336 17.635 19.000 -0.048 0.000 0.816 254 A HN 0.442 nan 8.150 nan 0.000 0.453 255 G N -2.245 106.493 108.800 -0.104 0.000 2.479 255 G HA2 -0.219 3.742 3.960 0.002 0.000 0.220 255 G HA3 -0.219 3.742 3.960 0.002 0.000 0.220 255 G C 1.112 176.103 174.900 0.153 0.000 1.115 255 G CA 0.891 45.979 45.100 -0.020 0.000 0.757 255 G HN 0.631 nan 8.290 nan 0.000 0.560 256 W N 0.270 121.561 121.300 -0.015 0.000 3.003 256 W HA 0.350 5.011 4.660 0.002 0.000 0.257 256 W C 0.529 177.028 176.519 -0.032 0.000 1.308 256 W CA -1.144 56.193 57.345 -0.014 0.000 1.529 256 W CB -0.615 28.842 29.460 -0.006 0.000 1.115 256 W HN -0.182 nan 8.180 nan 0.000 0.659 257 V N 3.138 123.148 119.914 0.161 0.000 2.479 257 V HA 0.004 4.125 4.120 0.002 0.000 0.281 257 V C 1.082 177.205 176.094 0.050 0.000 1.031 257 V CA 0.413 62.758 62.300 0.075 0.000 1.038 257 V CB 0.999 32.840 31.823 0.030 0.000 0.981 257 V HN -0.135 nan 8.190 nan 0.000 0.478 258 K N 2.833 123.252 120.400 0.033 0.000 2.373 258 K HA 0.231 4.552 4.320 0.002 0.000 0.200 258 K C 0.434 177.037 176.600 0.005 0.000 1.054 258 K CA -0.003 56.294 56.287 0.017 0.000 1.065 258 K CB 0.586 33.092 32.500 0.010 0.000 0.886 258 K HN 0.665 nan 8.250 nan 0.000 0.546 259 Q N 1.028 120.831 119.800 0.005 0.000 2.306 259 Q HA 0.257 4.598 4.340 0.002 0.000 0.241 259 Q C -2.518 173.487 176.000 0.008 0.000 0.948 259 Q CA -1.921 53.879 55.803 -0.005 0.000 0.886 259 Q CB 0.150 28.888 28.738 -0.000 0.000 1.227 259 Q HN -0.150 nan 8.270 nan 0.000 0.457 260 P HA 0.016 nan 4.420 nan 0.000 0.264 260 P C -1.024 176.393 177.300 0.196 0.000 1.193 260 P CA 0.289 63.415 63.100 0.043 0.000 0.763 260 P CB 0.703 32.288 31.700 -0.191 0.000 0.810 261 T N 3.780 118.446 114.554 0.186 0.000 2.861 261 T HA 0.555 4.907 4.350 0.002 0.000 0.287 261 T C -0.923 173.743 174.700 -0.055 0.000 1.003 261 T CA -0.404 61.745 62.100 0.082 0.000 0.977 261 T CB 0.919 69.815 68.868 0.047 0.000 0.996 261 T HN 0.107 nan 8.240 nan 0.000 0.448 262 L N 3.640 124.658 121.223 -0.342 0.000 2.349 262 L HA 0.738 5.079 4.340 0.002 0.000 0.278 262 L C -1.063 175.731 176.870 -0.127 0.000 0.996 262 L CA -0.414 54.182 54.840 -0.407 0.000 0.825 262 L CB 1.168 42.567 42.059 -1.100 0.000 1.243 262 L HN 0.700 nan 8.230 nan 0.000 0.412 263 M N 3.587 123.141 119.600 -0.076 0.000 2.716 263 M HA 0.877 5.358 4.480 0.002 0.000 0.307 263 M C -0.804 175.278 176.300 -0.363 0.000 1.223 263 M CA -0.739 54.463 55.300 -0.164 0.000 0.871 263 M CB 2.368 34.864 32.600 -0.172 0.000 1.739 263 M HN 0.702 nan 8.290 nan 0.000 0.475 264 A N 1.718 124.179 122.820 -0.599 0.000 2.475 264 A HA 0.944 5.265 4.320 0.002 0.000 0.301 264 A C -1.815 175.581 177.584 -0.314 0.000 1.059 264 A CA -0.552 51.037 52.037 -0.747 0.000 0.710 264 A CB 1.789 19.694 19.000 -1.825 0.000 1.288 264 A HN 0.725 nan 8.150 nan 0.000 0.408 265 I N 0.432 120.937 120.570 -0.108 0.000 2.680 265 I HA 0.635 4.807 4.170 0.002 0.000 0.291 265 I C 0.004 176.235 176.117 0.190 0.000 1.244 265 I CA -0.010 61.341 61.300 0.086 0.000 1.042 265 I CB 2.033 40.042 38.000 0.014 0.000 1.277 265 I HN 0.906 nan 8.210 nan 0.000 0.423 266 G N 6.621 115.562 108.800 0.235 0.000 2.343 266 G HA2 0.480 4.441 3.960 0.002 0.000 0.319 266 G HA3 0.480 4.441 3.960 0.002 0.000 0.319 266 G C 0.444 175.468 174.900 0.206 0.000 1.126 266 G CA -0.553 44.702 45.100 0.258 0.000 0.889 266 G HN 0.737 nan 8.290 nan 0.000 0.457 267 L N 2.374 123.695 121.223 0.164 0.000 2.549 267 L HA 0.068 4.409 4.340 0.002 0.000 0.229 267 L C 1.793 178.763 176.870 0.165 0.000 1.158 267 L CA 0.774 55.681 54.840 0.111 0.000 0.842 267 L CB -0.222 41.849 42.059 0.020 0.000 0.952 267 L HN 0.743 nan 8.230 nan 0.000 0.452 268 I N -4.618 116.074 120.570 0.204 0.000 3.877 268 I HA 0.252 4.423 4.170 0.002 0.000 0.332 268 I C 0.118 176.384 176.117 0.249 0.000 1.525 268 I CA -0.508 60.949 61.300 0.262 0.000 1.146 268 I CB 0.047 38.130 38.000 0.140 0.000 1.137 268 I HN -0.124 nan 8.210 nan 0.000 0.424 269 D N 2.962 123.529 120.400 0.277 0.000 2.382 269 D HA 0.053 4.694 4.640 0.002 0.000 0.259 269 D C 0.543 176.992 176.300 0.249 0.000 1.224 269 D CA 0.400 54.520 54.000 0.200 0.000 0.894 269 D CB 1.276 42.187 40.800 0.184 0.000 1.127 269 D HN 0.341 nan 8.370 nan 0.000 0.487 270 K N 3.027 123.442 120.400 0.025 0.000 2.367 270 K HA 0.195 4.516 4.320 0.002 0.000 0.194 270 K C 1.519 178.112 176.600 -0.012 0.000 1.027 270 K CA 0.044 56.270 56.287 -0.103 0.000 1.075 270 K CB 0.756 33.079 32.500 -0.294 0.000 0.845 270 K HN 0.455 nan 8.250 nan 0.000 0.529 271 I N 0.385 120.903 120.570 -0.086 0.000 2.512 271 I HA -0.088 4.083 4.170 0.002 0.000 0.247 271 I C 0.720 176.809 176.117 -0.047 0.000 1.094 271 I CA 0.765 61.935 61.300 -0.217 0.000 1.427 271 I CB 0.400 37.989 38.000 -0.684 0.000 1.149 271 I HN 0.013 nan 8.210 nan 0.000 0.438 272 T N 0.561 115.102 114.554 -0.022 0.000 3.253 272 T HA 0.379 4.731 4.350 0.002 0.000 0.391 272 T C -2.584 172.298 174.700 0.303 0.000 1.527 272 T CA -2.175 60.096 62.100 0.284 0.000 1.268 272 T CB 0.257 69.338 68.868 0.356 0.000 1.126 272 T HN -0.116 nan 8.240 nan 0.000 0.620 273 P HA 0.071 nan 4.420 nan 0.000 0.263 273 P C -1.935 175.476 177.300 0.186 0.000 1.175 273 P CA -0.916 62.349 63.100 0.275 0.000 0.761 273 P CB 0.371 32.204 31.700 0.222 0.000 0.794 274 P HA -0.257 nan 4.420 nan 0.000 0.216 274 P C 1.849 179.290 177.300 0.236 0.000 1.154 274 P CA 2.339 65.552 63.100 0.190 0.000 0.865 274 P CB -0.367 31.368 31.700 0.059 0.000 0.789 275 S N -1.136 114.573 115.700 0.016 0.000 2.383 275 S HA -0.208 4.264 4.470 0.002 0.000 0.229 275 S C 1.994 176.748 174.600 0.256 0.000 1.030 275 S CA 2.154 60.357 58.200 0.004 0.000 1.002 275 S CB -2.219 60.768 63.200 -0.355 0.000 0.829 275 S HN 0.336 nan 8.310 nan 0.000 0.467 276 T N -0.186 114.480 114.554 0.187 0.000 2.867 276 T HA 0.063 4.414 4.350 0.002 0.000 0.268 276 T C 1.758 176.589 174.700 0.218 0.000 1.057 276 T CA 1.037 63.252 62.100 0.193 0.000 1.136 276 T CB -0.818 68.116 68.868 0.109 0.000 0.874 276 T HN 0.254 nan 8.240 nan 0.000 0.466 277 V N 0.172 120.235 119.914 0.247 0.000 2.407 277 V HA 0.064 4.185 4.120 0.002 0.000 0.245 277 V C 2.315 178.514 176.094 0.174 0.000 1.041 277 V CA 1.206 63.618 62.300 0.187 0.000 1.040 277 V CB -0.853 31.064 31.823 0.156 0.000 0.671 277 V HN 0.356 nan 8.190 nan 0.000 0.455 278 F N 0.927 120.962 119.950 0.141 0.000 2.171 278 F HA -0.140 4.389 4.527 0.002 0.000 0.300 278 F C 2.407 178.322 175.800 0.192 0.000 1.090 278 F CA 1.346 59.448 58.000 0.171 0.000 1.293 278 F CB -0.787 38.305 39.000 0.154 0.000 1.013 278 F HN 0.093 nan 8.300 nan 0.000 0.486 279 A N 0.004 123.045 122.820 0.369 0.000 1.883 279 A HA -0.161 4.160 4.320 0.002 0.000 0.217 279 A C 2.439 180.129 177.584 0.176 0.000 1.186 279 A CA 2.038 54.179 52.037 0.174 0.000 0.624 279 A CB -1.365 17.723 19.000 0.146 0.000 0.822 279 A HN 0.322 nan 8.150 nan 0.000 0.444 280 A N -1.609 121.300 122.820 0.149 0.000 1.877 280 A HA -0.099 4.222 4.320 0.002 0.000 0.216 280 A C 2.177 179.822 177.584 0.102 0.000 1.186 280 A CA 1.714 53.810 52.037 0.099 0.000 0.620 280 A CB -0.910 18.128 19.000 0.063 0.000 0.822 280 A HN 0.751 nan 8.150 nan 0.000 0.443 281 Y N 1.540 121.826 120.300 -0.024 0.000 2.128 281 Y HA -0.215 4.336 4.550 0.002 0.000 0.284 281 Y C 1.897 177.765 175.900 -0.053 0.000 1.154 281 Y CA 2.162 60.219 58.100 -0.072 0.000 1.149 281 Y CB -0.267 38.086 38.460 -0.177 0.000 0.976 281 Y HN 0.321 nan 8.280 nan 0.000 0.505 282 N N -0.745 117.925 118.700 -0.051 0.000 2.573 282 N HA -0.142 4.599 4.740 0.002 0.000 0.187 282 N C 0.963 176.269 175.510 -0.339 0.000 1.107 282 N CA 0.948 53.872 53.050 -0.209 0.000 0.918 282 N CB -0.363 38.069 38.487 -0.092 0.000 0.966 282 N HN 0.560 nan 8.380 nan 0.000 0.448 283 H N -0.348 118.621 119.070 -0.167 0.000 2.551 283 H HA 0.244 4.801 4.556 0.002 0.000 0.271 283 H C 0.276 175.505 175.328 -0.165 0.000 0.984 283 H CA -0.132 55.819 56.048 -0.161 0.000 1.164 283 H CB 0.892 30.561 29.762 -0.156 0.000 1.437 283 H HN 0.083 nan 8.280 nan 0.000 0.550 284 L N 1.727 122.868 121.223 -0.137 0.000 2.349 284 L HA 0.142 4.484 4.340 0.002 0.000 0.275 284 L C 0.224 176.999 176.870 -0.157 0.000 1.115 284 L CA 0.225 54.979 54.840 -0.144 0.000 0.820 284 L CB 0.936 42.871 42.059 -0.206 0.000 1.135 284 L HN 0.039 nan 8.230 nan 0.000 0.445 285 E N 2.553 122.703 120.200 -0.083 0.000 2.795 285 E HA 0.348 4.700 4.350 0.002 0.000 0.226 285 E C -0.715 175.862 176.600 -0.039 0.000 1.088 285 E CA -0.169 56.192 56.400 -0.066 0.000 0.812 285 E CB 1.669 31.349 29.700 -0.034 0.000 1.328 285 E HN 0.558 nan 8.360 nan 0.000 0.410 286 T N 0.372 114.897 114.554 -0.049 0.000 2.663 286 T HA 0.011 4.362 4.350 0.002 0.000 0.305 286 T C -1.770 172.926 174.700 -0.006 0.000 1.660 286 T CA -0.792 61.298 62.100 -0.018 0.000 0.976 286 T CB 1.401 70.266 68.868 -0.006 0.000 1.705 286 T HN 0.267 nan 8.240 nan 0.000 0.494 287 D N 1.883 122.296 120.400 0.023 0.000 2.349 287 D HA 0.295 4.936 4.640 0.002 0.000 0.266 287 D C -0.087 176.268 176.300 0.093 0.000 1.293 287 D CA 0.401 54.437 54.000 0.059 0.000 0.926 287 D CB -0.063 40.777 40.800 0.067 0.000 1.090 287 D HN 0.659 nan 8.370 nan 0.000 0.502 288 K N 1.700 122.159 120.400 0.097 0.000 2.466 288 K HA 0.745 5.066 4.320 0.002 0.000 0.260 288 K C -1.435 175.310 176.600 0.240 0.000 1.011 288 K CA -1.091 55.288 56.287 0.153 0.000 0.871 288 K CB 1.988 34.520 32.500 0.055 0.000 1.404 288 K HN 0.117 nan 8.250 nan 0.000 0.450 289 D N 0.332 120.911 120.400 0.299 0.000 2.878 289 D HA 0.279 4.920 4.640 0.002 0.000 0.211 289 D C -2.238 174.021 176.300 -0.069 0.000 1.271 289 D CA -0.538 53.564 54.000 0.170 0.000 0.845 289 D CB 1.795 42.665 40.800 0.118 0.000 1.679 289 D HN 0.479 nan 8.370 nan 0.000 0.536 290 L N 3.236 124.208 121.223 -0.419 0.000 2.319 290 L HA 0.556 4.897 4.340 0.002 0.000 0.281 290 L C -1.004 175.607 176.870 -0.430 0.000 1.005 290 L CA -0.497 53.924 54.840 -0.698 0.000 0.828 290 L CB 1.106 42.264 42.059 -1.502 0.000 1.227 290 L HN 0.202 nan 8.230 nan 0.000 0.415 291 K N 4.813 125.025 120.400 -0.313 0.000 2.248 291 K HA 0.442 4.763 4.320 0.002 0.000 0.281 291 K C -0.984 175.315 176.600 -0.503 0.000 1.054 291 K CA -0.418 55.676 56.287 -0.321 0.000 0.903 291 K CB 1.722 34.202 32.500 -0.033 0.000 1.077 291 K HN 0.418 nan 8.250 nan 0.000 0.474 292 V N 4.758 124.347 119.914 -0.540 0.000 2.370 292 V HA 0.253 4.374 4.120 0.002 0.000 0.283 292 V C -0.876 174.882 176.094 -0.560 0.000 1.023 292 V CA -0.808 61.264 62.300 -0.380 0.000 0.857 292 V CB 0.455 32.206 31.823 -0.119 0.000 0.985 292 V HN 0.507 nan 8.190 nan 0.000 0.443 293 Y N 4.382 124.687 120.300 0.007 0.000 2.464 293 Y HA 0.426 4.977 4.550 0.002 0.000 0.326 293 Y C 1.143 177.103 175.900 0.100 0.000 0.969 293 Y CA -0.873 57.269 58.100 0.070 0.000 1.270 293 Y CB 1.157 39.636 38.460 0.032 0.000 1.103 293 Y HN 0.614 nan 8.280 nan 0.000 0.491 294 R N 1.512 122.049 120.500 0.062 0.000 2.096 294 R HA -0.219 4.122 4.340 0.002 0.000 0.240 294 R C 0.376 176.514 176.300 -0.271 0.000 1.139 294 R CA 2.078 58.052 56.100 -0.210 0.000 0.952 294 R CB -0.551 29.427 30.300 -0.537 0.000 0.854 294 R HN 0.685 nan 8.270 nan 0.000 0.436 295 Y N -1.270 119.180 120.300 0.251 0.000 2.461 295 Y HA 0.292 4.844 4.550 0.002 0.000 0.277 295 Y C -0.267 175.579 175.900 -0.089 0.000 1.182 295 Y CA -0.476 57.670 58.100 0.077 0.000 1.276 295 Y CB 0.071 38.522 38.460 -0.015 0.000 1.087 295 Y HN -0.123 nan 8.280 nan 0.000 0.519 296 F N -0.980 119.073 119.950 0.171 0.000 2.556 296 F HA 0.710 5.238 4.527 0.002 0.000 0.327 296 F C 0.937 176.785 175.800 0.080 0.000 1.059 296 F CA -1.159 56.908 58.000 0.112 0.000 0.953 296 F CB 1.243 40.283 39.000 0.068 0.000 1.227 296 F HN -0.124 nan 8.300 nan 0.000 0.478 297 G N -1.101 107.829 108.800 0.217 0.000 3.234 297 G HA2 0.171 4.132 3.960 0.002 0.000 0.159 297 G HA3 0.171 4.132 3.960 0.002 0.000 0.159 297 G C -1.334 173.563 174.900 -0.006 0.000 1.175 297 G CA -0.427 44.742 45.100 0.115 0.000 0.900 297 G HN 0.576 nan 8.290 nan 0.000 0.621 298 H N 1.433 120.388 119.070 -0.193 0.000 3.092 298 H HA 0.390 4.948 4.556 0.002 0.000 0.263 298 H C 0.246 175.437 175.328 -0.229 0.000 1.611 298 H CA 0.338 56.113 56.048 -0.454 0.000 1.457 298 H CB -0.615 28.972 29.762 -0.292 0.000 1.731 298 H HN 0.555 nan 8.280 nan 0.000 0.532 299 E N 2.018 122.082 120.200 -0.226 0.000 2.442 299 E HA 0.084 4.436 4.350 0.002 0.000 0.278 299 E C -1.227 175.509 176.600 0.225 0.000 1.082 299 E CA -1.152 55.294 56.400 0.077 0.000 0.861 299 E CB 0.556 30.358 29.700 0.169 0.000 1.462 299 E HN 0.183 nan 8.360 nan 0.000 0.458 300 F N 1.905 121.934 119.950 0.132 0.000 2.543 300 F HA 0.356 4.885 4.527 0.002 0.000 0.375 300 F C -0.461 175.370 175.800 0.052 0.000 1.075 300 F CA -0.093 57.971 58.000 0.107 0.000 1.225 300 F CB 0.311 39.356 39.000 0.076 0.000 1.099 300 F HN 0.299 nan 8.300 nan 0.000 0.561 301 I N 9.864 129.945 120.570 -0.815 0.000 2.371 301 I HA 0.196 4.367 4.170 0.002 0.000 0.282 301 I C -1.752 173.613 176.117 -1.253 0.000 1.031 301 I CA -1.845 58.809 61.300 -1.075 0.000 1.180 301 I CB 1.289 38.640 38.000 -1.081 0.000 1.336 301 I HN 0.499 nan 8.210 nan 0.000 0.467 302 P HA -0.287 nan 4.420 nan 0.000 0.215 302 P C 1.607 178.668 177.300 -0.399 0.000 1.163 302 P CA 1.688 64.431 63.100 -0.595 0.000 0.894 302 P CB 0.317 31.933 31.700 -0.141 0.000 0.791 303 A N -1.610 120.967 122.820 -0.405 0.000 1.940 303 A HA -0.219 4.103 4.320 0.002 0.000 0.219 303 A C 2.103 179.598 177.584 -0.149 0.000 1.176 303 A CA 1.519 53.437 52.037 -0.199 0.000 0.631 303 A CB -1.821 17.134 19.000 -0.074 0.000 0.814 303 A HN 0.174 nan 8.150 nan 0.000 0.446 304 F N 0.261 119.892 119.950 -0.532 0.000 2.325 304 F HA -0.056 4.472 4.527 0.002 0.000 0.299 304 F C 2.231 177.914 175.800 -0.194 0.000 1.090 304 F CA 1.706 59.526 58.000 -0.300 0.000 1.392 304 F CB -0.246 38.492 39.000 -0.436 0.000 1.053 304 F HN 0.297 nan 8.300 nan 0.000 0.521 305 Q N 0.107 119.723 119.800 -0.306 0.000 2.124 305 Q HA -0.139 4.202 4.340 0.002 0.000 0.202 305 Q C 2.024 177.915 176.000 -0.181 0.000 0.977 305 Q CA 2.492 58.167 55.803 -0.212 0.000 0.850 305 Q CB -0.707 28.013 28.738 -0.029 0.000 0.901 305 Q HN 0.362 nan 8.270 nan 0.000 0.429 306 T N 0.841 115.314 114.554 -0.135 0.000 2.777 306 T HA -0.101 4.251 4.350 0.002 0.000 0.266 306 T C 1.356 176.003 174.700 -0.088 0.000 1.040 306 T CA 1.256 63.317 62.100 -0.065 0.000 1.141 306 T CB -0.159 68.698 68.868 -0.020 0.000 0.868 306 T HN 0.311 nan 8.240 nan 0.000 0.444 307 E N 1.377 121.479 120.200 -0.163 0.000 2.058 307 E HA -0.136 4.215 4.350 0.002 0.000 0.194 307 E C 2.185 178.655 176.600 -0.218 0.000 0.997 307 E CA 1.052 57.355 56.400 -0.161 0.000 0.801 307 E CB -0.275 29.311 29.700 -0.190 0.000 0.746 307 E HN 0.479 nan 8.360 nan 0.000 0.450 308 K N 0.846 120.957 120.400 -0.482 0.000 2.009 308 K HA -0.125 4.196 4.320 0.002 0.000 0.210 308 K C 2.402 179.006 176.600 0.007 0.000 1.049 308 K CA 1.008 57.096 56.287 -0.331 0.000 0.929 308 K CB -0.160 32.090 32.500 -0.417 0.000 0.714 308 K HN 0.036 nan 8.250 nan 0.000 0.440 309 L N 0.543 121.775 121.223 0.016 0.000 2.046 309 L HA -0.178 4.163 4.340 0.002 0.000 0.208 309 L C 2.513 179.469 176.870 0.143 0.000 1.077 309 L CA 1.182 56.092 54.840 0.116 0.000 0.747 309 L CB -0.361 41.739 42.059 0.069 0.000 0.896 309 L HN 0.181 nan 8.230 nan 0.000 0.432 310 S N -0.360 115.398 115.700 0.097 0.000 2.368 310 S HA -0.179 4.292 4.470 0.002 0.000 0.224 310 S C 1.793 176.458 174.600 0.109 0.000 1.029 310 S CA 1.288 59.542 58.200 0.090 0.000 0.988 310 S CB -0.386 62.854 63.200 0.066 0.000 0.838 310 S HN 0.342 nan 8.310 nan 0.000 0.462 311 F N 2.365 122.313 119.950 -0.003 0.000 2.075 311 F HA -0.080 4.448 4.527 0.002 0.000 0.297 311 F C 1.874 177.733 175.800 0.098 0.000 1.113 311 F CA 1.364 59.387 58.000 0.039 0.000 1.218 311 F CB -0.317 38.712 39.000 0.049 0.000 0.984 311 F HN 0.085 nan 8.300 nan 0.000 0.472 312 L N -0.147 121.251 121.223 0.292 0.000 2.083 312 L HA -0.237 4.104 4.340 0.002 0.000 0.209 312 L C 2.575 179.568 176.870 0.204 0.000 1.083 312 L CA 1.671 56.629 54.840 0.197 0.000 0.752 312 L CB -0.913 41.193 42.059 0.077 0.000 0.899 312 L HN 0.310 nan 8.230 nan 0.000 0.433 313 Q N 0.647 120.569 119.800 0.204 0.000 2.050 313 Q HA -0.272 4.070 4.340 0.002 0.000 0.202 313 Q C 2.297 178.313 176.000 0.026 0.000 0.980 313 Q CA 1.839 57.743 55.803 0.169 0.000 0.840 313 Q CB 0.048 28.871 28.738 0.141 0.000 0.898 313 Q HN 0.333 nan 8.270 nan 0.000 0.424 314 K N -0.816 119.521 120.400 -0.105 0.000 2.057 314 K HA -0.196 4.125 4.320 0.002 0.000 0.207 314 K C 1.662 178.068 176.600 -0.325 0.000 1.049 314 K CA 1.563 57.689 56.287 -0.269 0.000 0.931 314 K CB -0.053 32.170 32.500 -0.461 0.000 0.714 314 K HN 0.397 nan 8.250 nan 0.000 0.440 315 H N -0.576 118.395 119.070 -0.166 0.000 2.547 315 H HA 0.111 4.669 4.556 0.002 0.000 0.272 315 H C 1.739 177.046 175.328 -0.036 0.000 0.971 315 H CA 0.834 56.789 56.048 -0.155 0.000 1.245 315 H CB 0.517 30.093 29.762 -0.309 0.000 1.440 315 H HN 0.215 nan 8.280 nan 0.000 0.540 316 L N -1.194 120.114 121.223 0.142 0.000 2.738 316 L HA 0.023 4.364 4.340 0.002 0.000 0.175 316 L C 2.066 179.020 176.870 0.140 0.000 1.125 316 L CA 0.031 54.979 54.840 0.181 0.000 0.857 316 L CB -0.150 42.092 42.059 0.305 0.000 1.300 316 L HN 0.003 nan 8.230 nan 0.000 0.499 317 L N 0.656 121.966 121.223 0.145 0.000 2.012 317 L HA -0.026 4.315 4.340 0.002 0.000 0.210 317 L C 0.947 177.824 176.870 0.011 0.000 1.073 317 L CA 1.841 56.684 54.840 0.006 0.000 0.748 317 L CB -0.135 41.909 42.059 -0.026 0.000 0.891 317 L HN 0.027 nan 8.230 nan 0.000 0.431 318 L N 0.000 121.236 121.223 0.021 0.000 2.949 318 L HA 0.000 4.341 4.340 0.002 0.000 0.249 318 L CA 0.000 54.843 54.840 0.005 0.000 0.813 318 L CB 0.000 42.056 42.059 -0.005 0.000 0.961 318 L HN 0.000 nan 8.230 nan 0.000 0.502