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 3mk3_1_t DATA FIRST_RESID 1 DATA SEQUENCE MNIIKANVAA PDARVAITIA RFNQFINDSL LDGAVDALTR IGQVKDDNIT DATA SEQUENCE VVWVPGAYEL PLATEALAKS GKYDAVVALG TVIRGGTAHF EYVAGGASNG DATA SEQUENCE LASVAQDSGV PVAFGVLTTE SIEQAIERAG TKAGNKGAEA ALTALEMINV DATA SEQUENCE LKAI 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.300 176.300 -0.001 0.000 1.140 1 M CA 0.000 55.300 55.300 -0.001 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.001 0.000 1.302 2 N N 5.052 123.751 118.700 -0.001 0.000 2.524 2 N HA 0.795 5.535 4.740 0.000 0.000 0.283 2 N C -1.324 174.185 175.510 -0.001 0.000 1.142 2 N CA -0.674 52.375 53.050 -0.001 0.000 0.984 2 N CB 1.549 40.035 38.487 -0.001 0.000 1.155 2 N HN 0.634 nan 8.380 nan 0.000 0.467 3 I N 1.082 121.652 120.570 -0.001 0.000 2.730 3 I HA 0.360 4.530 4.170 0.000 0.000 0.298 3 I C -0.654 175.462 176.117 -0.000 0.000 1.089 3 I CA -1.013 60.286 61.300 -0.001 0.000 1.041 3 I CB 2.164 40.163 38.000 -0.000 0.000 1.235 3 I HN 0.514 nan 8.210 nan 0.000 0.423 4 I N 5.342 125.912 120.570 -0.000 0.000 2.390 4 I HA 0.341 4.511 4.170 0.000 0.000 0.283 4 I C -0.604 175.513 176.117 0.000 0.000 1.016 4 I CA -0.677 60.623 61.300 -0.000 0.000 1.151 4 I CB 1.066 39.066 38.000 -0.000 0.000 1.293 4 I HN 0.380 nan 8.210 nan 0.000 0.458 5 K N 5.591 125.991 120.400 0.000 0.000 2.274 5 K HA 0.753 5.073 4.320 0.000 0.000 0.262 5 K C -0.477 176.124 176.600 0.001 0.000 0.961 5 K CA -0.523 55.765 56.287 0.001 0.000 0.833 5 K CB 2.823 35.324 32.500 0.001 0.000 1.102 5 K HN 0.629 nan 8.250 nan 0.000 0.436 6 A N 2.837 125.658 122.820 0.001 0.000 2.256 6 A HA 0.339 4.659 4.320 0.000 0.000 0.318 6 A C -0.336 177.249 177.584 0.002 0.000 1.103 6 A CA -0.683 51.355 52.037 0.001 0.000 0.860 6 A CB 0.645 19.646 19.000 0.002 0.000 1.182 6 A HN 0.873 nan 8.150 nan 0.000 0.501 7 N N -0.596 118.105 118.700 0.002 0.000 2.404 7 N HA 0.362 5.102 4.740 0.000 0.000 0.297 7 N C 0.691 176.202 175.510 0.002 0.000 1.163 7 N CA -0.062 52.989 53.050 0.002 0.000 0.864 7 N CB 1.923 40.411 38.487 0.001 0.000 1.247 7 N HN 0.474 nan 8.380 nan 0.000 0.510 8 V N -0.699 119.216 119.914 0.001 0.000 3.235 8 V HA 0.349 4.470 4.120 0.000 0.000 0.259 8 V C 0.923 177.017 176.094 0.001 0.000 1.133 8 V CA 0.213 62.513 62.300 0.001 0.000 1.128 8 V CB -0.780 31.043 31.823 -0.000 0.000 0.757 8 V HN 0.591 nan 8.190 nan 0.000 0.469 9 A N 0.736 123.557 122.820 0.001 0.000 2.454 9 A HA 0.768 5.089 4.320 0.000 0.000 0.260 9 A C 0.403 177.989 177.584 0.003 0.000 1.106 9 A CA 0.506 52.544 52.037 0.002 0.000 0.780 9 A CB -0.054 18.947 19.000 0.002 0.000 1.044 9 A HN 1.732 nan 8.150 nan 0.000 0.498 10 A N 4.750 127.573 122.820 0.004 0.000 2.770 10 A HA 0.584 4.904 4.320 0.000 0.000 0.295 10 A C -2.145 175.443 177.584 0.007 0.000 1.256 10 A CA -0.518 51.523 52.037 0.005 0.000 0.870 10 A CB 0.648 19.652 19.000 0.007 0.000 1.451 10 A HN 0.510 nan 8.150 nan 0.000 0.505 11 P HA -0.028 nan 4.420 nan 0.000 0.218 11 P C 0.272 177.577 177.300 0.008 0.000 1.152 11 P CA 1.073 64.177 63.100 0.007 0.000 0.826 11 P CB 0.268 31.971 31.700 0.005 0.000 0.790 12 D N 0.084 120.488 120.400 0.007 0.000 2.338 12 D HA 0.167 4.808 4.640 0.000 0.000 0.239 12 D C 0.806 177.111 176.300 0.009 0.000 1.095 12 D CA 0.249 54.253 54.000 0.006 0.000 0.888 12 D CB -0.167 40.635 40.800 0.003 0.000 0.899 12 D HN 0.166 nan 8.370 nan 0.000 0.525 13 A N 0.281 123.110 122.820 0.015 0.000 2.293 13 A HA 0.723 5.044 4.320 0.000 0.000 0.302 13 A C 0.587 178.194 177.584 0.038 0.000 1.119 13 A CA -0.509 51.542 52.037 0.024 0.000 0.823 13 A CB 0.612 19.626 19.000 0.025 0.000 1.097 13 A HN 0.198 nan 8.150 nan 0.000 0.491 14 R N 1.038 121.573 120.500 0.059 0.000 2.360 14 R HA 0.627 4.967 4.340 0.000 0.000 0.318 14 R C -1.223 175.198 176.300 0.203 0.000 0.950 14 R CA -0.424 55.743 56.100 0.112 0.000 0.837 14 R CB 0.704 31.046 30.300 0.070 0.000 1.165 14 R HN 0.919 nan 8.270 nan 0.000 0.458 15 V N 1.247 121.257 119.914 0.161 0.000 2.628 15 V HA 0.873 4.993 4.120 0.000 0.000 0.306 15 V C 0.222 176.279 176.094 -0.062 0.000 1.045 15 V CA -0.933 61.410 62.300 0.073 0.000 0.905 15 V CB 1.909 33.737 31.823 0.009 0.000 0.997 15 V HN 1.098 nan 8.190 nan 0.000 0.436 16 A N 5.421 128.072 122.820 -0.281 0.000 2.318 16 A HA 0.876 5.196 4.320 0.000 0.000 0.324 16 A C -0.768 176.632 177.584 -0.308 0.000 1.170 16 A CA -0.511 51.217 52.037 -0.516 0.000 0.810 16 A CB 0.637 18.976 19.000 -1.101 0.000 1.198 16 A HN 0.757 nan 8.150 nan 0.000 0.484 17 I N 2.326 122.734 120.570 -0.270 0.000 2.378 17 I HA 0.370 4.540 4.170 0.000 0.000 0.291 17 I C 0.136 176.085 176.117 -0.280 0.000 0.992 17 I CA -0.341 60.813 61.300 -0.244 0.000 1.154 17 I CB 2.265 40.125 38.000 -0.232 0.000 1.315 17 I HN 0.716 nan 8.210 nan 0.000 0.448 18 T N 4.938 119.340 114.554 -0.253 0.000 2.770 18 T HA 0.666 5.017 4.350 0.000 0.000 0.283 18 T C -0.399 174.132 174.700 -0.281 0.000 0.988 18 T CA -0.590 61.362 62.100 -0.247 0.000 0.957 18 T CB 1.328 70.096 68.868 -0.168 0.000 0.930 18 T HN 0.291 nan 8.240 nan 0.000 0.443 19 I N 2.252 122.589 120.570 -0.389 0.000 2.530 19 I HA 0.586 4.756 4.170 0.000 0.000 0.297 19 I C 0.304 176.328 176.117 -0.156 0.000 1.011 19 I CA -1.394 59.666 61.300 -0.400 0.000 1.107 19 I CB 2.006 39.491 38.000 -0.859 0.000 1.285 19 I HN 0.875 nan 8.210 nan 0.000 0.436 20 A N 5.944 128.751 122.820 -0.023 0.000 2.328 20 A HA 0.336 4.656 4.320 0.000 0.000 0.284 20 A C 1.167 178.937 177.584 0.311 0.000 1.160 20 A CA -0.554 51.571 52.037 0.146 0.000 0.818 20 A CB 0.377 19.448 19.000 0.119 0.000 1.087 20 A HN 0.925 nan 8.150 nan 0.000 0.504 21 R N 2.504 123.261 120.500 0.427 0.000 2.153 21 R HA 0.005 4.346 4.340 0.000 0.000 0.218 21 R C 0.133 176.653 176.300 0.367 0.000 1.072 21 R CA 0.229 56.599 56.100 0.450 0.000 0.990 21 R CB -0.198 30.271 30.300 0.282 0.000 0.889 21 R HN 0.465 nan 8.270 nan 0.000 0.452 22 F N 3.858 123.900 119.950 0.153 0.000 2.602 22 F HA 0.025 4.552 4.527 0.000 0.000 0.385 22 F C 0.110 175.988 175.800 0.129 0.000 1.063 22 F CA 0.129 58.202 58.000 0.121 0.000 1.233 22 F CB -0.129 38.938 39.000 0.111 0.000 1.067 22 F HN 0.301 nan 8.300 nan 0.000 0.564 23 N N 2.538 121.611 118.700 0.621 0.000 2.829 23 N HA -0.283 4.457 4.740 0.000 0.000 0.250 23 N C 1.376 177.046 175.510 0.268 0.000 1.090 23 N CA 1.212 54.430 53.050 0.279 0.000 0.781 23 N CB -1.361 37.142 38.487 0.026 0.000 1.124 23 N HN 0.854 nan 8.380 nan 0.000 0.559 24 Q N -0.821 119.158 119.800 0.299 0.000 2.234 24 Q HA -0.146 4.194 4.340 0.000 0.000 0.206 24 Q C 1.792 177.925 176.000 0.221 0.000 0.980 24 Q CA 1.460 57.426 55.803 0.271 0.000 0.869 24 Q CB -0.511 28.376 28.738 0.248 0.000 0.912 24 Q HN 0.468 nan 8.270 nan 0.000 0.436 25 F N 0.998 121.013 119.950 0.110 0.000 2.147 25 F HA -0.229 4.298 4.527 0.000 0.000 0.301 25 F C 1.593 177.433 175.800 0.067 0.000 1.084 25 F CA 1.733 59.780 58.000 0.077 0.000 1.268 25 F CB 0.026 39.066 39.000 0.066 0.000 1.009 25 F HN 0.111 nan 8.300 nan 0.000 0.486 26 I N -0.593 120.129 120.570 0.254 0.000 2.556 26 I HA -0.182 3.988 4.170 0.000 0.000 0.251 26 I C 1.875 178.027 176.117 0.057 0.000 1.105 26 I CA 0.462 61.848 61.300 0.143 0.000 1.436 26 I CB -0.479 37.623 38.000 0.169 0.000 1.139 26 I HN -0.021 nan 8.210 nan 0.000 0.438 27 N N 1.128 119.880 118.700 0.088 0.000 2.272 27 N HA -0.198 4.542 4.740 0.000 0.000 0.185 27 N C 1.262 176.805 175.510 0.055 0.000 1.014 27 N CA 1.251 54.336 53.050 0.058 0.000 0.870 27 N CB -0.439 38.108 38.487 0.099 0.000 0.975 27 N HN 0.337 nan 8.380 nan 0.000 0.433 28 D N 0.088 120.537 120.400 0.083 0.000 2.092 28 D HA -0.101 4.540 4.640 0.000 0.000 0.193 28 D C 1.880 178.182 176.300 0.002 0.000 0.994 28 D CA 0.902 54.948 54.000 0.076 0.000 0.828 28 D CB -0.392 40.423 40.800 0.024 0.000 0.963 28 D HN 0.100 nan 8.370 nan 0.000 0.450 29 S N -0.302 115.372 115.700 -0.044 0.000 2.382 29 S HA -0.119 4.351 4.470 0.000 0.000 0.228 29 S C 1.919 176.498 174.600 -0.034 0.000 1.027 29 S CA 0.337 58.508 58.200 -0.047 0.000 0.991 29 S CB -0.242 62.921 63.200 -0.062 0.000 0.823 29 S HN 0.040 nan 8.310 nan 0.000 0.469 30 L N 1.327 122.531 121.223 -0.032 0.000 2.013 30 L HA -0.062 4.278 4.340 0.000 0.000 0.212 30 L C 2.217 179.048 176.870 -0.065 0.000 1.073 30 L CA 1.506 56.317 54.840 -0.048 0.000 0.753 30 L CB -1.102 40.922 42.059 -0.057 0.000 0.890 30 L HN 0.362 nan 8.230 nan 0.000 0.432 31 L N -0.384 120.797 121.223 -0.068 0.000 1.943 31 L HA -0.234 4.106 4.340 0.000 0.000 0.215 31 L C 2.219 179.060 176.870 -0.050 0.000 1.074 31 L CA 1.949 56.739 54.840 -0.083 0.000 0.759 31 L CB -1.291 40.722 42.059 -0.077 0.000 0.888 31 L HN 0.313 nan 8.230 nan 0.000 0.433 32 D N -0.231 120.154 120.400 -0.024 0.000 2.242 32 D HA -0.248 4.392 4.640 0.000 0.000 0.190 32 D C 2.034 178.319 176.300 -0.024 0.000 1.012 32 D CA 1.682 55.672 54.000 -0.017 0.000 0.875 32 D CB -0.841 39.950 40.800 -0.015 0.000 0.922 32 D HN 0.573 nan 8.370 nan 0.000 0.448 33 G N 0.609 109.392 108.800 -0.029 0.000 2.459 33 G HA2 -0.182 3.778 3.960 0.000 0.000 0.217 33 G HA3 -0.182 3.778 3.960 0.000 0.000 0.217 33 G C 1.750 176.631 174.900 -0.032 0.000 1.183 33 G CA 1.925 47.009 45.100 -0.028 0.000 0.776 33 G HN 0.470 nan 8.290 nan 0.000 0.552 34 A N 0.179 122.972 122.820 -0.045 0.000 1.851 34 A HA -0.010 4.310 4.320 0.000 0.000 0.216 34 A C 2.659 180.218 177.584 -0.042 0.000 1.195 34 A CA 2.479 54.486 52.037 -0.051 0.000 0.622 34 A CB -0.933 18.022 19.000 -0.076 0.000 0.831 34 A HN 0.400 nan 8.150 nan 0.000 0.444 35 V N 0.767 120.655 119.914 -0.043 0.000 2.252 35 V HA -0.351 3.769 4.120 0.000 0.000 0.249 35 V C 2.344 178.426 176.094 -0.020 0.000 1.056 35 V CA 2.741 65.022 62.300 -0.031 0.000 1.022 35 V CB -1.237 30.572 31.823 -0.023 0.000 0.641 35 V HN 0.789 nan 8.190 nan 0.000 0.445 36 D N 0.367 120.757 120.400 -0.017 0.000 2.106 36 D HA -0.210 4.430 4.640 0.000 0.000 0.191 36 D C 2.079 178.372 176.300 -0.012 0.000 0.997 36 D CA 1.815 55.809 54.000 -0.012 0.000 0.834 36 D CB -0.266 40.528 40.800 -0.011 0.000 0.956 36 D HN 0.400 nan 8.370 nan 0.000 0.448 37 A N 0.433 123.244 122.820 -0.015 0.000 1.859 37 A HA -0.222 4.098 4.320 0.000 0.000 0.218 37 A C 2.452 180.029 177.584 -0.012 0.000 1.209 37 A CA 1.940 53.969 52.037 -0.014 0.000 0.639 37 A CB -1.300 17.690 19.000 -0.018 0.000 0.835 37 A HN 0.421 nan 8.150 nan 0.000 0.450 38 L N -0.628 120.585 121.223 -0.015 0.000 1.976 38 L HA -0.299 4.041 4.340 0.000 0.000 0.223 38 L C 3.137 180.004 176.870 -0.006 0.000 1.081 38 L CA 2.573 57.406 54.840 -0.012 0.000 0.784 38 L CB -1.234 40.815 42.059 -0.017 0.000 0.896 38 L HN 0.771 nan 8.230 nan 0.000 0.438 39 T N -1.990 112.561 114.554 -0.005 0.000 2.612 39 T HA -0.278 4.072 4.350 0.000 0.000 0.259 39 T C 1.944 176.644 174.700 -0.001 0.000 1.065 39 T CA 1.273 63.372 62.100 -0.001 0.000 1.167 39 T CB -0.525 68.343 68.868 -0.000 0.000 0.863 39 T HN 0.262 nan 8.240 nan 0.000 0.407 40 R N 0.383 120.882 120.500 -0.002 0.000 2.103 40 R HA -0.073 4.267 4.340 0.000 0.000 0.242 40 R C 2.283 178.582 176.300 -0.002 0.000 1.142 40 R CA 1.742 57.841 56.100 -0.002 0.000 0.960 40 R CB -0.284 30.015 30.300 -0.002 0.000 0.858 40 R HN 0.462 nan 8.270 nan 0.000 0.439 41 I N -0.662 119.906 120.570 -0.003 0.000 2.512 41 I HA 0.056 4.227 4.170 0.000 0.000 0.247 41 I C 2.235 178.351 176.117 -0.001 0.000 1.094 41 I CA 1.324 62.622 61.300 -0.002 0.000 1.427 41 I CB -1.210 36.788 38.000 -0.003 0.000 1.149 41 I HN 0.359 nan 8.210 nan 0.000 0.438 42 G N -0.348 108.451 108.800 -0.002 0.000 2.985 42 G HA2 -0.062 3.898 3.960 0.000 0.000 0.209 42 G HA3 -0.062 3.898 3.960 0.000 0.000 0.209 42 G C 0.801 175.702 174.900 0.002 0.000 1.165 42 G CA 0.089 45.189 45.100 -0.000 0.000 0.776 42 G HN 0.365 nan 8.290 nan 0.000 0.541 43 Q N -1.468 118.333 119.800 0.002 0.000 2.481 43 Q HA -0.167 4.173 4.340 0.000 0.000 0.258 43 Q C 0.405 176.408 176.000 0.005 0.000 0.961 43 Q CA 0.377 56.182 55.803 0.003 0.000 1.121 43 Q CB -2.168 26.571 28.738 0.003 0.000 1.503 43 Q HN 0.278 nan 8.270 nan 0.000 0.544 44 V N 1.247 121.164 119.914 0.005 0.000 2.572 44 V HA 0.094 4.214 4.120 0.000 0.000 0.291 44 V C 0.873 176.973 176.094 0.010 0.000 1.039 44 V CA -0.141 62.164 62.300 0.009 0.000 1.055 44 V CB 1.226 33.054 31.823 0.009 0.000 0.969 44 V HN 0.032 nan 8.190 nan 0.000 0.482 45 K N 4.589 124.996 120.400 0.012 0.000 2.339 45 K HA 0.073 4.394 4.320 0.000 0.000 0.286 45 K C 0.986 177.596 176.600 0.017 0.000 1.050 45 K CA -0.141 56.154 56.287 0.013 0.000 0.956 45 K CB 0.717 33.224 32.500 0.012 0.000 0.990 45 K HN 0.843 nan 8.250 nan 0.000 0.475 46 D N 1.879 122.288 120.400 0.015 0.000 2.338 46 D HA -0.118 4.522 4.640 0.000 0.000 0.239 46 D C 0.042 176.357 176.300 0.024 0.000 1.095 46 D CA 0.243 54.253 54.000 0.017 0.000 0.888 46 D CB 0.021 40.829 40.800 0.013 0.000 0.899 46 D HN 0.572 nan 8.370 nan 0.000 0.525 47 D N -1.077 119.339 120.400 0.026 0.000 2.369 47 D HA -0.006 4.634 4.640 0.000 0.000 0.211 47 D C 1.048 177.374 176.300 0.043 0.000 1.077 47 D CA -0.317 53.702 54.000 0.032 0.000 0.842 47 D CB -0.036 40.778 40.800 0.025 0.000 0.947 47 D HN -0.116 nan 8.370 nan 0.000 0.509 48 N N 0.329 119.056 118.700 0.045 0.000 2.299 48 N HA 0.159 4.899 4.740 0.000 0.000 0.187 48 N C -0.062 175.504 175.510 0.094 0.000 1.099 48 N CA 0.072 53.162 53.050 0.066 0.000 0.867 48 N CB 1.105 39.621 38.487 0.049 0.000 0.974 48 N HN 0.334 nan 8.380 nan 0.000 0.477 49 I N 1.458 122.064 120.570 0.060 0.000 2.325 49 I HA 0.086 4.256 4.170 0.000 0.000 0.291 49 I C 0.405 176.545 176.117 0.038 0.000 1.019 49 I CA -0.225 61.096 61.300 0.036 0.000 1.302 49 I CB 1.239 39.243 38.000 0.006 0.000 1.401 49 I HN -0.112 nan 8.210 nan 0.000 0.485 50 T N 4.401 118.961 114.554 0.010 0.000 2.863 50 T HA 0.665 5.015 4.350 0.000 0.000 0.285 50 T C -0.831 173.805 174.700 -0.107 0.000 1.009 50 T CA -0.627 61.470 62.100 -0.006 0.000 0.989 50 T CB 1.806 70.725 68.868 0.085 0.000 1.004 50 T HN 0.191 nan 8.240 nan 0.000 0.455 51 V N 4.127 123.996 119.914 -0.075 0.000 2.444 51 V HA 0.568 4.688 4.120 0.000 0.000 0.294 51 V C -0.520 175.493 176.094 -0.135 0.000 1.022 51 V CA -0.704 61.504 62.300 -0.154 0.000 0.850 51 V CB 1.800 33.540 31.823 -0.139 0.000 0.992 51 V HN 0.906 nan 8.190 nan 0.000 0.426 52 V N 4.286 124.069 119.914 -0.219 0.000 2.350 52 V HA 0.377 4.497 4.120 0.000 0.000 0.285 52 V C -0.863 175.142 176.094 -0.147 0.000 1.014 52 V CA -0.800 61.436 62.300 -0.107 0.000 0.831 52 V CB 1.312 33.086 31.823 -0.082 0.000 1.000 52 V HN 0.894 nan 8.190 nan 0.000 0.433 53 W N 5.091 126.384 121.300 -0.012 0.000 2.388 53 W HA 0.529 5.189 4.660 0.000 0.000 0.308 53 W C 0.306 176.830 176.519 0.008 0.000 1.263 53 W CA -0.445 56.901 57.345 0.001 0.000 1.286 53 W CB 1.044 30.509 29.460 0.008 0.000 1.294 53 W HN 0.529 nan 8.180 nan 0.000 0.493 54 V N 3.274 123.297 119.914 0.182 0.000 2.713 54 V HA 0.517 4.637 4.120 0.000 0.000 0.307 54 V C -1.472 174.739 176.094 0.195 0.000 1.052 54 V CA -2.335 60.056 62.300 0.152 0.000 0.967 54 V CB 1.588 33.461 31.823 0.082 0.000 1.019 54 V HN 0.308 nan 8.190 nan 0.000 0.459 55 P HA 0.045 nan 4.420 nan 0.000 0.210 55 P C 0.764 178.203 177.300 0.232 0.000 1.191 55 P CA 1.620 64.823 63.100 0.173 0.000 0.917 55 P CB -0.074 31.700 31.700 0.124 0.000 0.778 56 G N -1.875 107.066 108.800 0.234 0.000 2.488 56 G HA2 0.432 4.392 3.960 0.000 0.000 0.318 56 G HA3 0.432 4.392 3.960 0.000 0.000 0.318 56 G C 1.014 176.041 174.900 0.213 0.000 1.188 56 G CA 0.147 45.425 45.100 0.298 0.000 0.944 56 G HN 0.228 nan 8.290 nan 0.000 0.495 57 A N -0.425 122.502 122.820 0.178 0.000 2.014 57 A HA -0.015 4.305 4.320 0.000 0.000 0.218 57 A C 1.908 179.563 177.584 0.117 0.000 1.163 57 A CA 1.330 53.421 52.037 0.090 0.000 0.652 57 A CB -0.637 18.378 19.000 0.025 0.000 0.808 57 A HN 0.752 nan 8.150 nan 0.000 0.449 58 Y N 1.578 121.901 120.300 0.039 0.000 2.315 58 Y HA -0.203 4.347 4.550 0.000 0.000 0.288 58 Y C 1.948 177.868 175.900 0.033 0.000 1.154 58 Y CA 1.926 60.044 58.100 0.030 0.000 1.229 58 Y CB 0.111 38.601 38.460 0.049 0.000 0.980 58 Y HN 0.445 nan 8.280 nan 0.000 0.540 59 E N -0.230 119.990 120.200 0.034 0.000 2.299 59 E HA -0.085 4.265 4.350 0.000 0.000 0.193 59 E C 2.370 178.930 176.600 -0.065 0.000 0.998 59 E CA 0.466 56.843 56.400 -0.038 0.000 0.851 59 E CB -0.591 29.143 29.700 0.057 0.000 0.795 59 E HN 0.505 nan 8.360 nan 0.000 0.492 60 L N 1.076 122.271 121.223 -0.046 0.000 2.054 60 L HA -0.224 4.116 4.340 0.000 0.000 0.220 60 L C -0.443 176.385 176.870 -0.069 0.000 1.081 60 L CA 1.998 56.804 54.840 -0.057 0.000 0.780 60 L CB -1.941 40.083 42.059 -0.058 0.000 0.893 60 L HN 0.144 nan 8.230 nan 0.000 0.438 61 P HA -0.224 nan 4.420 nan 0.000 0.210 61 P C 2.006 179.263 177.300 -0.072 0.000 1.189 61 P CA 1.288 64.339 63.100 -0.081 0.000 0.920 61 P CB -0.032 31.595 31.700 -0.121 0.000 0.782 62 L N -1.002 120.167 121.223 -0.090 0.000 2.010 62 L HA -0.331 4.009 4.340 0.000 0.000 0.219 62 L C 2.228 179.077 176.870 -0.035 0.000 1.077 62 L CA 2.430 57.234 54.840 -0.059 0.000 0.773 62 L CB -1.120 40.904 42.059 -0.058 0.000 0.892 62 L HN -0.022 nan 8.230 nan 0.000 0.436 63 A N -0.542 122.256 122.820 -0.037 0.000 1.865 63 A HA -0.289 4.031 4.320 0.000 0.000 0.217 63 A C 2.318 179.878 177.584 -0.040 0.000 1.191 63 A CA 2.788 54.807 52.037 -0.030 0.000 0.623 63 A CB -1.168 17.813 19.000 -0.032 0.000 0.826 63 A HN 0.624 nan 8.150 nan 0.000 0.444 64 T N -1.946 112.576 114.554 -0.053 0.000 2.867 64 T HA -0.155 4.195 4.350 0.000 0.000 0.268 64 T C 1.722 176.407 174.700 -0.024 0.000 1.057 64 T CA 1.657 63.724 62.100 -0.055 0.000 1.136 64 T CB -0.337 68.496 68.868 -0.059 0.000 0.874 64 T HN 0.635 nan 8.240 nan 0.000 0.466 65 E N 1.317 121.505 120.200 -0.020 0.000 2.038 65 E HA -0.140 4.210 4.350 0.000 0.000 0.195 65 E C 2.531 179.138 176.600 0.011 0.000 1.000 65 E CA 1.237 57.633 56.400 -0.006 0.000 0.803 65 E CB -0.642 29.049 29.700 -0.014 0.000 0.750 65 E HN 0.638 nan 8.360 nan 0.000 0.448 66 A N 1.378 124.204 122.820 0.011 0.000 1.884 66 A HA -0.237 4.083 4.320 0.000 0.000 0.219 66 A C 2.295 179.917 177.584 0.062 0.000 1.197 66 A CA 1.897 53.952 52.037 0.030 0.000 0.637 66 A CB -0.994 18.023 19.000 0.027 0.000 0.827 66 A HN 0.378 nan 8.150 nan 0.000 0.450 67 L N -1.230 120.032 121.223 0.064 0.000 2.046 67 L HA -0.213 4.127 4.340 0.000 0.000 0.208 67 L C 3.085 180.075 176.870 0.201 0.000 1.077 67 L CA 1.210 56.139 54.840 0.149 0.000 0.747 67 L CB -0.668 41.373 42.059 -0.030 0.000 0.896 67 L HN 0.488 nan 8.230 nan 0.000 0.432 68 A N -0.270 122.609 122.820 0.099 0.000 1.897 68 A HA -0.123 4.197 4.320 0.000 0.000 0.215 68 A C 2.314 179.938 177.584 0.065 0.000 1.181 68 A CA 1.020 53.109 52.037 0.087 0.000 0.620 68 A CB -0.202 18.824 19.000 0.044 0.000 0.821 68 A HN 0.188 nan 8.150 nan 0.000 0.443 69 K N 0.345 120.773 120.400 0.048 0.000 2.097 69 K HA -0.126 4.194 4.320 0.000 0.000 0.206 69 K C 2.276 178.894 176.600 0.030 0.000 1.049 69 K CA 1.349 57.654 56.287 0.031 0.000 0.933 69 K CB -0.697 31.817 32.500 0.022 0.000 0.717 69 K HN 0.518 nan 8.250 nan 0.000 0.442 70 S N 0.146 115.875 115.700 0.049 0.000 2.407 70 S HA -0.187 4.283 4.470 0.000 0.000 0.235 70 S C 1.665 176.258 174.600 -0.012 0.000 1.036 70 S CA 2.203 60.420 58.200 0.029 0.000 1.013 70 S CB -0.457 62.785 63.200 0.070 0.000 0.820 70 S HN 0.561 nan 8.310 nan 0.000 0.476 71 G N -0.084 108.720 108.800 0.005 0.000 2.220 71 G HA2 -0.394 3.566 3.960 0.000 0.000 0.269 71 G HA3 -0.394 3.566 3.960 0.000 0.000 0.269 71 G C 1.029 175.872 174.900 -0.094 0.000 0.977 71 G CA 1.262 46.348 45.100 -0.023 0.000 0.634 71 G HN 1.168 nan 8.290 nan 0.000 0.539 72 K N -1.095 119.176 120.400 -0.215 0.000 2.283 72 K HA 0.363 4.683 4.320 0.000 0.000 0.202 72 K C 0.819 177.063 176.600 -0.593 0.000 1.048 72 K CA 1.541 57.538 56.287 -0.483 0.000 0.948 72 K CB -0.292 31.765 32.500 -0.738 0.000 0.742 72 K HN 0.737 nan 8.250 nan 0.000 0.458 73 Y N -0.358 119.937 120.300 -0.008 0.000 2.468 73 Y HA 0.326 4.876 4.550 0.000 0.000 0.342 73 Y C 0.675 176.570 175.900 -0.009 0.000 1.021 73 Y CA -1.527 56.567 58.100 -0.010 0.000 1.079 73 Y CB 2.159 40.611 38.460 -0.013 0.000 1.226 73 Y HN 0.031 nan 8.280 nan 0.000 0.460 74 D N 1.225 121.714 120.400 0.149 0.000 2.323 74 D HA 0.278 4.918 4.640 0.000 0.000 0.209 74 D C 0.064 176.404 176.300 0.067 0.000 0.973 74 D CA 0.800 54.847 54.000 0.077 0.000 0.874 74 D CB 0.526 41.357 40.800 0.051 0.000 0.930 74 D HN 0.538 nan 8.370 nan 0.000 0.521 75 A N -0.084 122.784 122.820 0.079 0.000 2.590 75 A HA 0.455 4.775 4.320 0.000 0.000 0.294 75 A C -1.526 176.056 177.584 -0.003 0.000 1.046 75 A CA -0.619 51.438 52.037 0.033 0.000 0.684 75 A CB 1.241 20.251 19.000 0.017 0.000 1.279 75 A HN -0.112 nan 8.150 nan 0.000 0.415 76 V N 1.403 121.297 119.914 -0.032 0.000 2.448 76 V HA 0.526 4.646 4.120 0.000 0.000 0.295 76 V C -0.225 175.823 176.094 -0.077 0.000 1.025 76 V CA -0.667 61.579 62.300 -0.090 0.000 0.859 76 V CB 1.595 33.360 31.823 -0.098 0.000 0.988 76 V HN 0.763 nan 8.190 nan 0.000 0.431 77 V N 4.058 123.910 119.914 -0.103 0.000 2.406 77 V HA 0.651 4.772 4.120 0.000 0.000 0.272 77 V C 0.601 176.617 176.094 -0.131 0.000 1.043 77 V CA -0.345 61.896 62.300 -0.098 0.000 0.915 77 V CB 1.422 33.186 31.823 -0.099 0.000 0.988 77 V HN 0.983 nan 8.190 nan 0.000 0.466 78 A N 6.587 129.334 122.820 -0.121 0.000 2.253 78 A HA 0.772 5.092 4.320 0.000 0.000 0.316 78 A C -0.902 176.560 177.584 -0.204 0.000 1.327 78 A CA -0.379 51.566 52.037 -0.152 0.000 0.917 78 A CB 0.219 19.150 19.000 -0.115 0.000 1.162 78 A HN 0.610 nan 8.150 nan 0.000 0.535 79 L N 2.312 123.410 121.223 -0.207 0.000 2.322 79 L HA 0.875 5.215 4.340 0.000 0.000 0.281 79 L C 0.607 177.366 176.870 -0.184 0.000 1.014 79 L CA 0.213 54.928 54.840 -0.208 0.000 0.815 79 L CB 1.518 43.454 42.059 -0.205 0.000 1.247 79 L HN 0.951 nan 8.230 nan 0.000 0.421 80 G N 0.980 109.676 108.800 -0.174 0.000 2.466 80 G HA2 0.517 4.477 3.960 0.000 0.000 0.291 80 G HA3 0.517 4.477 3.960 0.000 0.000 0.291 80 G C -1.599 173.234 174.900 -0.112 0.000 1.460 80 G CA -0.456 44.574 45.100 -0.116 0.000 0.791 80 G HN 0.371 nan 8.290 nan 0.000 0.505 81 T N -0.119 114.392 114.554 -0.070 0.000 2.861 81 T HA 0.603 4.953 4.350 0.000 0.000 0.287 81 T C -0.855 173.799 174.700 -0.078 0.000 1.003 81 T CA -0.336 61.728 62.100 -0.059 0.000 0.977 81 T CB 1.778 70.633 68.868 -0.022 0.000 0.996 81 T HN 0.700 nan 8.240 nan 0.000 0.448 82 V N 5.188 125.084 119.914 -0.029 0.000 2.398 82 V HA 0.463 4.584 4.120 0.000 0.000 0.282 82 V C -0.305 175.901 176.094 0.187 0.000 1.014 82 V CA -0.730 61.576 62.300 0.009 0.000 0.838 82 V CB 0.942 32.734 31.823 -0.051 0.000 1.018 82 V HN 0.784 nan 8.190 nan 0.000 0.432 83 I N 3.807 124.446 120.570 0.115 0.000 2.385 83 I HA 0.475 4.645 4.170 0.000 0.000 0.294 83 I C 0.722 176.910 176.117 0.120 0.000 0.988 83 I CA -0.582 60.777 61.300 0.099 0.000 1.265 83 I CB 1.331 39.334 38.000 0.004 0.000 1.388 83 I HN 0.558 nan 8.210 nan 0.000 0.480 84 R N 3.943 124.345 120.500 -0.163 0.000 2.489 84 R HA 0.346 4.686 4.340 0.000 0.000 0.287 84 R C 0.141 176.360 176.300 -0.135 0.000 1.053 84 R CA 0.150 56.000 56.100 -0.415 0.000 1.036 84 R CB 0.647 30.408 30.300 -0.898 0.000 0.966 84 R HN 0.879 nan 8.270 nan 0.000 0.432 85 G N 1.273 110.059 108.800 -0.023 0.000 2.971 85 G HA2 0.330 4.290 3.960 0.000 0.000 0.235 85 G HA3 0.330 4.290 3.960 0.000 0.000 0.235 85 G C 0.547 175.446 174.900 -0.002 0.000 1.351 85 G CA -0.338 44.770 45.100 0.013 0.000 1.039 85 G HN 0.679 nan 8.290 nan 0.000 0.563 86 G N -1.156 107.654 108.800 0.017 0.000 2.484 86 G HA2 0.254 4.214 3.960 0.000 0.000 0.218 86 G HA3 0.254 4.214 3.960 0.000 0.000 0.218 86 G C 0.967 175.886 174.900 0.030 0.000 1.130 86 G CA 1.725 46.832 45.100 0.012 0.000 0.784 86 G HN 0.971 nan 8.290 nan 0.000 0.543 87 T N -3.868 110.724 114.554 0.065 0.000 2.938 87 T HA 0.632 4.982 4.350 0.000 0.000 0.285 87 T C 1.028 175.805 174.700 0.129 0.000 1.028 87 T CA 0.068 62.225 62.100 0.095 0.000 1.005 87 T CB 1.957 70.894 68.868 0.115 0.000 1.157 87 T HN 0.196 nan 8.240 nan 0.000 0.550 88 A N -0.456 122.445 122.820 0.135 0.000 2.276 88 A HA 0.090 4.410 4.320 0.000 0.000 0.212 88 A C 1.807 179.463 177.584 0.120 0.000 1.230 88 A CA 0.281 52.374 52.037 0.094 0.000 0.844 88 A CB -1.447 17.573 19.000 0.034 0.000 0.860 88 A HN 1.046 nan 8.150 nan 0.000 0.486 89 H N -0.729 118.427 119.070 0.143 0.000 2.387 89 H HA -0.232 4.324 4.556 0.000 0.000 0.299 89 H C 1.737 177.132 175.328 0.111 0.000 1.099 89 H CA 2.157 58.305 56.048 0.167 0.000 1.315 89 H CB -0.246 29.594 29.762 0.130 0.000 1.380 89 H HN 0.614 nan 8.280 nan 0.000 0.513 90 F N 1.948 121.901 119.950 0.005 0.000 2.115 90 F HA -0.264 4.263 4.527 0.000 0.000 0.300 90 F C 2.418 178.125 175.800 -0.155 0.000 1.092 90 F CA 2.168 60.126 58.000 -0.070 0.000 1.245 90 F CB -0.305 38.675 39.000 -0.033 0.000 0.995 90 F HN 0.159 nan 8.300 nan 0.000 0.481 91 E N -0.494 119.564 120.200 -0.236 0.000 2.051 91 E HA -0.220 4.130 4.350 0.000 0.000 0.192 91 E C 1.954 178.253 176.600 -0.501 0.000 0.991 91 E CA 2.106 58.229 56.400 -0.462 0.000 0.799 91 E CB -0.508 28.833 29.700 -0.597 0.000 0.748 91 E HN 0.628 nan 8.360 nan 0.000 0.449 92 Y N -1.115 119.070 120.300 -0.193 0.000 2.365 92 Y HA -0.012 4.538 4.550 0.000 0.000 0.293 92 Y C 2.101 177.891 175.900 -0.183 0.000 1.119 92 Y CA 0.376 58.377 58.100 -0.165 0.000 1.203 92 Y CB -0.475 37.893 38.460 -0.154 0.000 1.026 92 Y HN -0.076 nan 8.280 nan 0.000 0.549 93 V N 0.107 119.900 119.914 -0.202 0.000 2.223 93 V HA -0.308 3.812 4.120 0.000 0.000 0.244 93 V C 2.571 178.626 176.094 -0.065 0.000 1.045 93 V CA 1.995 64.216 62.300 -0.131 0.000 1.000 93 V CB -1.422 30.250 31.823 -0.251 0.000 0.635 93 V HN 0.394 nan 8.190 nan 0.000 0.445 94 A N 0.316 122.975 122.820 -0.268 0.000 2.024 94 A HA -0.101 4.219 4.320 0.000 0.000 0.220 94 A C 2.289 179.813 177.584 -0.100 0.000 1.164 94 A CA 2.051 53.953 52.037 -0.225 0.000 0.643 94 A CB -1.148 17.540 19.000 -0.520 0.000 0.806 94 A HN 0.579 nan 8.150 nan 0.000 0.451 95 G N -0.540 108.191 108.800 -0.116 0.000 2.454 95 G HA2 0.099 4.059 3.960 0.000 0.000 0.214 95 G HA3 0.099 4.059 3.960 0.000 0.000 0.214 95 G C 1.533 176.451 174.900 0.030 0.000 1.217 95 G CA 0.941 46.018 45.100 -0.039 0.000 0.799 95 G HN 0.736 nan 8.290 nan 0.000 0.538 96 G N 0.558 109.420 108.800 0.104 0.000 2.527 96 G HA2 0.142 4.102 3.960 0.000 0.000 0.219 96 G HA3 0.142 4.102 3.960 0.000 0.000 0.219 96 G C 1.629 176.556 174.900 0.045 0.000 1.117 96 G CA 1.534 46.712 45.100 0.130 0.000 0.759 96 G HN 0.696 nan 8.290 nan 0.000 0.556 97 A N 0.168 123.029 122.820 0.069 0.000 1.920 97 A HA 0.259 4.580 4.320 0.000 0.000 0.209 97 A C 2.515 180.185 177.584 0.144 0.000 1.229 97 A CA 1.529 53.608 52.037 0.069 0.000 0.671 97 A CB -0.639 18.413 19.000 0.087 0.000 0.886 97 A HN 0.367 nan 8.150 nan 0.000 0.461 98 S N 0.641 116.437 115.700 0.160 0.000 2.359 98 S HA -0.235 4.235 4.470 0.000 0.000 0.224 98 S C 1.753 176.317 174.600 -0.061 0.000 1.035 98 S CA 2.117 60.330 58.200 0.022 0.000 1.018 98 S CB -0.635 62.431 63.200 -0.224 0.000 0.876 98 S HN 0.700 nan 8.310 nan 0.000 0.448 99 N N 0.338 119.013 118.700 -0.042 0.000 2.171 99 N HA 0.082 4.822 4.740 0.000 0.000 0.184 99 N C 2.053 177.547 175.510 -0.027 0.000 1.021 99 N CA 0.755 53.779 53.050 -0.044 0.000 0.854 99 N CB -0.604 37.866 38.487 -0.029 0.000 0.994 99 N HN 0.493 nan 8.380 nan 0.000 0.426 100 G N 1.720 110.507 108.800 -0.021 0.000 2.514 100 G HA2 -0.250 3.710 3.960 0.000 0.000 0.217 100 G HA3 -0.250 3.710 3.960 0.000 0.000 0.217 100 G C 1.431 176.320 174.900 -0.020 0.000 1.198 100 G CA 0.696 45.773 45.100 -0.037 0.000 0.780 100 G HN 0.131 nan 8.290 nan 0.000 0.565 101 L N 0.670 121.900 121.223 0.012 0.000 2.046 101 L HA -0.088 4.252 4.340 0.000 0.000 0.208 101 L C 3.466 180.347 176.870 0.018 0.000 1.077 101 L CA 1.107 55.968 54.840 0.035 0.000 0.747 101 L CB -0.464 41.668 42.059 0.123 0.000 0.896 101 L HN 0.332 nan 8.230 nan 0.000 0.432 102 A N -0.996 121.822 122.820 -0.004 0.000 1.902 102 A HA -0.250 4.070 4.320 0.000 0.000 0.217 102 A C 2.536 180.106 177.584 -0.023 0.000 1.181 102 A CA 2.123 54.142 52.037 -0.030 0.000 0.623 102 A CB -0.724 18.232 19.000 -0.074 0.000 0.818 102 A HN 0.384 nan 8.150 nan 0.000 0.443 103 S N -0.648 115.038 115.700 -0.023 0.000 2.348 103 S HA -0.148 4.322 4.470 0.000 0.000 0.221 103 S C 1.944 176.536 174.600 -0.013 0.000 1.033 103 S CA 1.687 59.876 58.200 -0.019 0.000 1.010 103 S CB -0.608 62.580 63.200 -0.020 0.000 0.891 103 S HN 0.321 nan 8.310 nan 0.000 0.442 104 V N 2.398 122.305 119.914 -0.012 0.000 2.278 104 V HA -0.278 3.842 4.120 0.000 0.000 0.251 104 V C 2.842 178.935 176.094 -0.002 0.000 1.062 104 V CA 2.136 64.431 62.300 -0.008 0.000 1.038 104 V CB -1.451 30.366 31.823 -0.009 0.000 0.646 104 V HN 0.645 nan 8.190 nan 0.000 0.447 105 A N -0.823 121.996 122.820 -0.001 0.000 1.908 105 A HA -0.340 3.980 4.320 0.000 0.000 0.218 105 A C 2.268 179.851 177.584 -0.001 0.000 1.181 105 A CA 2.299 54.338 52.037 0.002 0.000 0.627 105 A CB -0.603 18.399 19.000 0.004 0.000 0.818 105 A HN 0.666 nan 8.150 nan 0.000 0.445 106 Q N -0.697 119.100 119.800 -0.006 0.000 2.167 106 Q HA -0.212 4.128 4.340 0.000 0.000 0.202 106 Q C 1.005 177.002 176.000 -0.005 0.000 0.970 106 Q CA 1.822 57.620 55.803 -0.007 0.000 0.855 106 Q CB -0.109 28.621 28.738 -0.012 0.000 0.911 106 Q HN 0.618 nan 8.270 nan 0.000 0.438 107 D N -0.146 120.251 120.400 -0.004 0.000 2.162 107 D HA -0.089 4.551 4.640 0.000 0.000 0.205 107 D C 1.994 178.295 176.300 0.001 0.000 0.964 107 D CA 1.503 55.502 54.000 -0.002 0.000 0.847 107 D CB -0.202 40.596 40.800 -0.003 0.000 0.988 107 D HN 0.342 nan 8.370 nan 0.000 0.480 108 S N -0.607 115.095 115.700 0.003 0.000 2.496 108 S HA 0.188 4.658 4.470 0.000 0.000 0.224 108 S C 1.908 176.514 174.600 0.009 0.000 0.996 108 S CA 0.944 59.149 58.200 0.008 0.000 0.927 108 S CB 0.051 63.259 63.200 0.013 0.000 0.774 108 S HN 0.316 nan 8.310 nan 0.000 0.524 109 G N 0.547 109.350 108.800 0.006 0.000 2.189 109 G HA2 -0.275 3.685 3.960 0.000 0.000 0.267 109 G HA3 -0.275 3.685 3.960 0.000 0.000 0.267 109 G C 0.142 175.048 174.900 0.010 0.000 0.975 109 G CA 0.371 45.474 45.100 0.006 0.000 0.644 109 G HN 0.802 nan 8.290 nan 0.000 0.537 110 V N 2.176 122.098 119.914 0.015 0.000 2.530 110 V HA 0.393 4.513 4.120 0.000 0.000 0.282 110 V C -1.458 174.645 176.094 0.016 0.000 1.048 110 V CA -1.353 60.959 62.300 0.021 0.000 0.997 110 V CB 1.261 33.104 31.823 0.032 0.000 0.987 110 V HN 0.113 nan 8.190 nan 0.000 0.477 111 P HA 0.185 nan 4.420 nan 0.000 0.267 111 P C -0.809 176.497 177.300 0.010 0.000 1.205 111 P CA 0.069 63.176 63.100 0.012 0.000 0.765 111 P CB 0.564 32.271 31.700 0.011 0.000 0.828 112 V N 3.031 122.953 119.914 0.013 0.000 2.448 112 V HA 0.600 4.720 4.120 0.000 0.000 0.295 112 V C 0.245 176.361 176.094 0.037 0.000 1.025 112 V CA -0.936 61.373 62.300 0.016 0.000 0.859 112 V CB 1.511 33.346 31.823 0.020 0.000 0.988 112 V HN 0.596 nan 8.190 nan 0.000 0.431 113 A N 4.440 127.274 122.820 0.024 0.000 2.289 113 A HA 0.660 4.980 4.320 0.000 0.000 0.298 113 A C -0.669 176.958 177.584 0.072 0.000 1.208 113 A CA -0.277 51.785 52.037 0.042 0.000 0.845 113 A CB 0.092 19.093 19.000 0.002 0.000 1.125 113 A HN 0.789 nan 8.150 nan 0.000 0.517 114 F N 3.775 123.703 119.950 -0.037 0.000 2.567 114 F HA 0.476 5.003 4.527 0.000 0.000 0.352 114 F C 1.045 176.824 175.800 -0.035 0.000 1.229 114 F CA -0.400 57.577 58.000 -0.038 0.000 1.228 114 F CB 0.331 39.312 39.000 -0.032 0.000 1.568 114 F HN 0.509 nan 8.300 nan 0.000 0.634 115 G N 5.030 113.647 108.800 -0.305 0.000 4.198 115 G HA2 0.443 4.403 3.960 0.000 0.000 0.282 115 G HA3 0.443 4.403 3.960 0.000 0.000 0.282 115 G C -1.116 173.525 174.900 -0.432 0.000 1.262 115 G CA -0.294 44.640 45.100 -0.277 0.000 1.473 115 G HN 0.340 nan 8.290 nan 0.000 0.624 116 V N 1.718 121.147 119.914 -0.808 0.000 2.357 116 V HA 0.372 4.492 4.120 0.000 0.000 0.284 116 V C 0.381 176.267 176.094 -0.346 0.000 1.018 116 V CA -0.975 60.930 62.300 -0.659 0.000 0.841 116 V CB 1.470 32.739 31.823 -0.924 0.000 0.991 116 V HN 0.289 nan 8.190 nan 0.000 0.437 117 L N 4.726 125.853 121.223 -0.159 0.000 2.416 117 L HA 0.422 4.762 4.340 0.000 0.000 0.272 117 L C 0.483 177.367 176.870 0.024 0.000 1.161 117 L CA 0.219 55.038 54.840 -0.037 0.000 0.845 117 L CB 1.082 43.131 42.059 -0.016 0.000 1.119 117 L HN 0.832 nan 8.230 nan 0.000 0.464 118 T N -1.444 113.173 114.554 0.105 0.000 3.226 118 T HA 0.349 4.699 4.350 0.000 0.000 0.378 118 T C -0.054 174.791 174.700 0.241 0.000 1.380 118 T CA -0.836 61.396 62.100 0.220 0.000 1.396 118 T CB 0.650 69.651 68.868 0.221 0.000 1.044 118 T HN 0.671 nan 8.240 nan 0.000 0.586 119 T N -0.819 113.842 114.554 0.178 0.000 2.937 119 T HA 0.575 4.925 4.350 0.000 0.000 0.283 119 T C 0.567 175.231 174.700 -0.059 0.000 1.012 119 T CA -0.838 61.296 62.100 0.057 0.000 0.997 119 T CB 1.869 70.755 68.868 0.030 0.000 1.136 119 T HN 0.138 nan 8.240 nan 0.000 0.551 120 E N 0.299 120.440 120.200 -0.099 0.000 2.307 120 E HA 0.172 4.522 4.350 0.000 0.000 0.195 120 E C 0.849 177.380 176.600 -0.115 0.000 0.975 120 E CA 0.383 56.680 56.400 -0.172 0.000 0.878 120 E CB 0.330 29.948 29.700 -0.135 0.000 0.845 120 E HN 0.770 nan 8.360 nan 0.000 0.488 121 S N -0.701 114.961 115.700 -0.064 0.000 2.618 121 S HA 0.385 4.855 4.470 0.000 0.000 0.277 121 S C 0.751 175.338 174.600 -0.022 0.000 1.138 121 S CA -0.706 57.468 58.200 -0.043 0.000 0.844 121 S CB 1.025 64.203 63.200 -0.036 0.000 1.127 121 S HN -0.149 nan 8.310 nan 0.000 0.474 122 I N 1.197 121.755 120.570 -0.020 0.000 2.286 122 I HA -0.059 4.111 4.170 0.000 0.000 0.248 122 I C 2.660 178.780 176.117 0.006 0.000 1.115 122 I CA 1.750 63.045 61.300 -0.009 0.000 1.392 122 I CB -0.882 37.099 38.000 -0.031 0.000 1.065 122 I HN 0.957 nan 8.210 nan 0.000 0.418 123 E N 1.234 121.433 120.200 -0.002 0.000 2.065 123 E HA -0.306 4.044 4.350 0.000 0.000 0.201 123 E C 2.155 178.763 176.600 0.014 0.000 1.016 123 E CA 2.003 58.407 56.400 0.006 0.000 0.818 123 E CB -0.328 29.371 29.700 -0.003 0.000 0.749 123 E HN 0.572 nan 8.360 nan 0.000 0.453 124 Q N -0.424 119.380 119.800 0.007 0.000 2.084 124 Q HA -0.117 4.223 4.340 0.000 0.000 0.202 124 Q C 2.289 178.302 176.000 0.023 0.000 0.978 124 Q CA 1.416 57.226 55.803 0.012 0.000 0.844 124 Q CB -0.281 28.460 28.738 0.005 0.000 0.898 124 Q HN 0.455 nan 8.270 nan 0.000 0.426 125 A N 1.329 124.166 122.820 0.027 0.000 1.883 125 A HA -0.195 4.125 4.320 0.000 0.000 0.217 125 A C 2.020 179.633 177.584 0.049 0.000 1.186 125 A CA 1.304 53.363 52.037 0.038 0.000 0.624 125 A CB -0.656 18.370 19.000 0.044 0.000 0.822 125 A HN 0.305 nan 8.150 nan 0.000 0.444 126 I N -0.078 120.529 120.570 0.063 0.000 2.335 126 I HA -0.238 3.932 4.170 0.000 0.000 0.251 126 I C 2.163 178.309 176.117 0.048 0.000 1.129 126 I CA 1.613 62.959 61.300 0.076 0.000 1.402 126 I CB -1.581 36.473 38.000 0.091 0.000 1.069 126 I HN 0.477 nan 8.210 nan 0.000 0.424 127 E N 0.763 120.983 120.200 0.035 0.000 2.204 127 E HA -0.152 4.198 4.350 0.000 0.000 0.194 127 E C 2.012 178.624 176.600 0.020 0.000 0.989 127 E CA 0.788 57.203 56.400 0.025 0.000 0.824 127 E CB 0.031 29.743 29.700 0.020 0.000 0.756 127 E HN 0.474 nan 8.360 nan 0.000 0.477 128 R N -0.524 119.989 120.500 0.021 0.000 2.362 128 R HA 0.219 4.559 4.340 0.000 0.000 0.227 128 R C 0.906 177.210 176.300 0.008 0.000 0.905 128 R CA 0.274 56.382 56.100 0.014 0.000 1.067 128 R CB 0.807 31.116 30.300 0.015 0.000 1.078 128 R HN -0.075 nan 8.270 nan 0.000 0.516 129 A N 0.607 123.435 122.820 0.014 0.000 2.684 129 A HA 0.445 4.765 4.320 0.000 0.000 0.288 129 A C 0.736 178.320 177.584 0.000 0.000 1.337 129 A CA 0.241 52.281 52.037 0.006 0.000 0.946 129 A CB 0.015 19.027 19.000 0.019 0.000 1.093 129 A HN 0.299 nan 8.150 nan 0.000 0.543 130 G N -0.713 108.088 108.800 0.002 0.000 2.247 130 G HA2 -0.006 3.954 3.960 0.000 0.000 0.111 130 G HA3 -0.006 3.954 3.960 0.000 0.000 0.111 130 G C 0.233 175.135 174.900 0.004 0.000 1.045 130 G CA 0.564 45.663 45.100 -0.002 0.000 0.715 130 G HN 1.353 nan 8.290 nan 0.000 0.485 131 T N -3.176 111.383 114.554 0.009 0.000 2.213 131 T HA 0.500 4.850 4.350 0.000 0.000 0.184 131 T C 1.576 176.282 174.700 0.010 0.000 0.716 131 T CA 0.679 62.786 62.100 0.012 0.000 1.296 131 T CB 0.395 69.274 68.868 0.019 0.000 2.422 131 T HN 0.059 nan 8.240 nan 0.000 0.446 132 K N 1.435 121.842 120.400 0.012 0.000 2.059 132 K HA -0.024 4.296 4.320 0.000 0.000 0.212 132 K C 1.811 178.416 176.600 0.009 0.000 1.050 132 K CA 1.764 58.057 56.287 0.010 0.000 0.927 132 K CB -0.582 31.925 32.500 0.011 0.000 0.714 132 K HN 0.594 nan 8.250 nan 0.000 0.447 133 A N 1.132 123.958 122.820 0.010 0.000 2.797 133 A HA 0.420 4.740 4.320 0.000 0.000 0.287 133 A C 0.672 178.261 177.584 0.008 0.000 1.369 133 A CA 0.322 52.365 52.037 0.010 0.000 0.968 133 A CB -0.718 18.289 19.000 0.012 0.000 1.069 133 A HN 0.433 nan 8.150 nan 0.000 0.571 134 G N 0.439 109.242 108.800 0.006 0.000 2.601 134 G HA2 -0.256 3.705 3.960 0.000 0.000 0.252 134 G HA3 -0.256 3.705 3.960 0.000 0.000 0.252 134 G C -0.209 174.692 174.900 0.000 0.000 1.294 134 G CA 0.044 45.145 45.100 0.003 0.000 0.912 134 G HN 0.814 nan 8.290 nan 0.000 0.574 135 N N 0.458 119.156 118.700 -0.004 0.000 2.617 135 N HA 0.269 5.009 4.740 0.000 0.000 0.263 135 N C 1.135 176.636 175.510 -0.016 0.000 1.074 135 N CA -0.493 52.550 53.050 -0.011 0.000 0.841 135 N CB 1.149 39.627 38.487 -0.014 0.000 1.221 135 N HN 0.557 nan 8.380 nan 0.000 0.529 136 K N 1.145 121.534 120.400 -0.018 0.000 2.281 136 K HA -0.096 4.224 4.320 0.000 0.000 0.203 136 K C 1.480 178.054 176.600 -0.043 0.000 1.046 136 K CA 1.112 57.385 56.287 -0.025 0.000 0.938 136 K CB 0.079 32.562 32.500 -0.029 0.000 0.737 136 K HN 0.613 nan 8.250 nan 0.000 0.458 137 G N 1.176 109.946 108.800 -0.049 0.000 2.484 137 G HA2 -0.272 3.688 3.960 0.000 0.000 0.215 137 G HA3 -0.272 3.688 3.960 0.000 0.000 0.215 137 G C 1.606 176.477 174.900 -0.050 0.000 1.219 137 G CA 1.076 46.139 45.100 -0.062 0.000 0.791 137 G HN 0.363 nan 8.290 nan 0.000 0.550 138 A N 0.454 123.252 122.820 -0.036 0.000 1.978 138 A HA -0.056 4.264 4.320 0.000 0.000 0.220 138 A C 2.176 179.747 177.584 -0.022 0.000 1.170 138 A CA 2.122 54.142 52.037 -0.028 0.000 0.636 138 A CB -0.444 18.544 19.000 -0.020 0.000 0.810 138 A HN 0.553 nan 8.150 nan 0.000 0.448 139 E N -0.154 120.035 120.200 -0.019 0.000 2.072 139 E HA -0.077 4.273 4.350 0.000 0.000 0.191 139 E C 2.088 178.682 176.600 -0.009 0.000 0.985 139 E CA 0.922 57.316 56.400 -0.010 0.000 0.801 139 E CB -0.237 29.461 29.700 -0.003 0.000 0.750 139 E HN 0.529 nan 8.360 nan 0.000 0.452 140 A N 1.208 124.016 122.820 -0.020 0.000 1.930 140 A HA -0.008 4.312 4.320 0.000 0.000 0.217 140 A C 2.378 179.947 177.584 -0.024 0.000 1.175 140 A CA 1.511 53.536 52.037 -0.020 0.000 0.627 140 A CB -0.643 18.329 19.000 -0.047 0.000 0.815 140 A HN 0.406 nan 8.150 nan 0.000 0.443 141 A N -0.403 122.397 122.820 -0.034 0.000 1.883 141 A HA -0.051 4.269 4.320 0.000 0.000 0.217 141 A C 2.022 179.595 177.584 -0.019 0.000 1.186 141 A CA 1.779 53.796 52.037 -0.033 0.000 0.624 141 A CB -0.587 18.390 19.000 -0.037 0.000 0.822 141 A HN 0.389 nan 8.150 nan 0.000 0.444 142 L N 0.448 121.663 121.223 -0.013 0.000 2.017 142 L HA -0.147 4.193 4.340 0.000 0.000 0.208 142 L C 3.019 179.888 176.870 -0.002 0.000 1.073 142 L CA 2.612 57.447 54.840 -0.007 0.000 0.745 142 L CB -1.384 40.672 42.059 -0.005 0.000 0.894 142 L HN 0.668 nan 8.230 nan 0.000 0.432 143 T N -3.481 111.073 114.554 0.000 0.000 2.849 143 T HA -0.161 4.189 4.350 0.000 0.000 0.270 143 T C 1.888 176.591 174.700 0.005 0.000 1.066 143 T CA 1.026 63.130 62.100 0.006 0.000 1.130 143 T CB -0.542 68.334 68.868 0.014 0.000 0.864 143 T HN 0.262 nan 8.240 nan 0.000 0.481 144 A N 2.229 125.048 122.820 -0.000 0.000 1.835 144 A HA 0.129 4.449 4.320 0.000 0.000 0.215 144 A C 2.445 180.030 177.584 0.001 0.000 1.199 144 A CA 1.521 53.557 52.037 -0.002 0.000 0.615 144 A CB -1.033 17.960 19.000 -0.012 0.000 0.838 144 A HN 0.516 nan 8.150 nan 0.000 0.444 145 L N -0.788 120.434 121.223 -0.001 0.000 1.971 145 L HA -0.285 4.055 4.340 0.000 0.000 0.215 145 L C 2.734 179.607 176.870 0.003 0.000 1.072 145 L CA 2.187 57.028 54.840 0.002 0.000 0.758 145 L CB -0.772 41.287 42.059 0.000 0.000 0.889 145 L HN 0.627 nan 8.230 nan 0.000 0.433 146 E N -0.224 119.978 120.200 0.003 0.000 2.097 146 E HA -0.286 4.064 4.350 0.000 0.000 0.196 146 E C 2.362 178.965 176.600 0.004 0.000 1.000 146 E CA 1.485 57.887 56.400 0.003 0.000 0.804 146 E CB 0.044 29.746 29.700 0.003 0.000 0.740 146 E HN 0.282 nan 8.360 nan 0.000 0.454 147 M N 0.431 120.034 119.600 0.005 0.000 2.080 147 M HA -0.179 4.301 4.480 0.000 0.000 0.260 147 M C 2.349 178.653 176.300 0.006 0.000 1.068 147 M CA 1.312 56.616 55.300 0.006 0.000 1.109 147 M CB -0.897 31.707 32.600 0.007 0.000 1.342 147 M HN 0.260 nan 8.290 nan 0.000 0.405 148 I N 0.583 121.157 120.570 0.008 0.000 2.113 148 I HA -0.404 3.766 4.170 0.000 0.000 0.242 148 I C 2.007 178.128 176.117 0.007 0.000 1.064 148 I CA 1.509 62.815 61.300 0.009 0.000 1.320 148 I CB -0.692 37.315 38.000 0.011 0.000 1.028 148 I HN 0.337 nan 8.210 nan 0.000 0.406 149 N N 0.437 119.141 118.700 0.006 0.000 2.120 149 N HA -0.123 4.617 4.740 0.000 0.000 0.188 149 N C 1.859 177.371 175.510 0.003 0.000 1.024 149 N CA 1.124 54.176 53.050 0.004 0.000 0.852 149 N CB -0.736 37.753 38.487 0.003 0.000 1.003 149 N HN 0.160 nan 8.380 nan 0.000 0.424 150 V N 1.587 121.503 119.914 0.003 0.000 2.324 150 V HA -0.214 3.906 4.120 0.000 0.000 0.250 150 V C 2.334 178.429 176.094 0.002 0.000 1.060 150 V CA 1.353 63.655 62.300 0.002 0.000 1.042 150 V CB -0.581 31.243 31.823 0.002 0.000 0.650 150 V HN 0.241 nan 8.190 nan 0.000 0.450 151 L N -0.359 120.866 121.223 0.003 0.000 1.973 151 L HA -0.199 4.141 4.340 0.000 0.000 0.208 151 L C 2.603 179.474 176.870 0.003 0.000 1.073 151 L CA 2.113 56.954 54.840 0.003 0.000 0.746 151 L CB -0.728 41.334 42.059 0.004 0.000 0.891 151 L HN 0.262 nan 8.230 nan 0.000 0.433 152 K N 0.637 121.039 120.400 0.003 0.000 2.207 152 K HA -0.237 4.083 4.320 0.000 0.000 0.208 152 K C 1.321 177.921 176.600 0.001 0.000 1.046 152 K CA 1.582 57.870 56.287 0.003 0.000 0.929 152 K CB -0.134 32.368 32.500 0.003 0.000 0.720 152 K HN 0.336 nan 8.250 nan 0.000 0.463 153 A N 1.223 124.044 122.820 0.001 0.000 2.543 153 A HA 0.273 4.593 4.320 0.000 0.000 0.258 153 A C 0.023 177.608 177.584 0.000 0.000 1.391 153 A CA -0.130 51.907 52.037 0.001 0.000 1.066 153 A CB -0.785 18.215 19.000 0.001 0.000 0.972 153 A HN 0.378 nan 8.150 nan 0.000 0.560 154 I N 0.000 120.570 120.570 0.000 0.000 2.984 154 I HA 0.000 4.170 4.170 0.000 0.000 0.288 154 I CA 0.000 61.300 61.300 -0.000 0.000 1.566 154 I CB 0.000 38.000 38.000 -0.000 0.000 1.214 154 I HN 0.000 nan 8.210 nan 0.000 0.494