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 3f1f_1_N DATA FIRST_RESID 25 DATA SEQUENCE KTYVPKQVEP RWVLIDAEGK TLGRLATKIA TLLRGKHRPD WTPNVAMGDF DATA SEQUENCE VVVVNADKIR VTGKKLEQKI YTRYSGYPGG LKKIPLEKML ATHPERVLEH DATA SEQUENCE AVKGMLPKGP LGRRLFKRLK VYAGPDHPHQ AQRPEKL 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 25 K HA 0.000 nan 4.320 nan 0.000 0.191 25 K C 0.000 176.624 176.600 0.040 0.000 0.988 25 K CA 0.000 56.303 56.287 0.026 0.000 0.838 25 K CB 0.000 32.511 32.500 0.018 0.000 1.064 26 T N 2.759 117.337 114.554 0.041 0.000 2.772 26 T HA -0.234 4.116 4.350 0.000 0.000 0.268 26 T C -0.121 174.628 174.700 0.082 0.000 1.025 26 T CA 0.784 62.922 62.100 0.063 0.000 1.139 26 T CB -0.212 68.680 68.868 0.041 0.000 1.053 26 T HN 0.343 nan 8.240 nan 0.000 0.483 27 Y N 4.257 124.556 120.300 -0.002 0.000 2.544 27 Y HA 0.368 4.918 4.550 0.000 0.000 0.330 27 Y C -0.202 175.688 175.900 -0.016 0.000 1.136 27 Y CA -0.550 57.546 58.100 -0.006 0.000 1.417 27 Y CB 0.376 38.836 38.460 -0.001 0.000 1.229 27 Y HN 0.367 nan 8.280 nan 0.000 0.532 28 V N 10.134 129.623 119.914 -0.709 0.000 2.394 28 V HA 0.329 4.449 4.120 0.000 0.000 0.282 28 V C -1.933 173.422 176.094 -1.231 0.000 1.031 28 V CA -1.949 59.906 62.300 -0.742 0.000 0.881 28 V CB 1.354 32.956 31.823 -0.369 0.000 0.982 28 V HN 0.752 nan 8.190 nan 0.000 0.451 29 P HA 0.283 nan 4.420 nan 0.000 0.275 29 P C -0.769 176.404 177.300 -0.212 0.000 1.228 29 P CA -0.477 62.351 63.100 -0.453 0.000 0.786 29 P CB 1.246 32.855 31.700 -0.151 0.000 0.927 30 K N 0.918 121.295 120.400 -0.037 0.000 2.632 30 K HA 0.252 4.572 4.320 0.000 0.000 0.267 30 K C 0.664 177.256 176.600 -0.013 0.000 1.028 30 K CA -0.761 55.512 56.287 -0.022 0.000 1.045 30 K CB -0.006 32.512 32.500 0.030 0.000 1.400 30 K HN 0.402 nan 8.250 nan 0.000 0.522 31 Q N 1.978 121.776 119.800 -0.004 0.000 2.257 31 Q HA 0.054 4.394 4.340 0.000 0.000 0.273 31 Q C 0.629 176.642 176.000 0.021 0.000 1.153 31 Q CA 0.058 55.862 55.803 0.002 0.000 0.922 31 Q CB -0.522 28.221 28.738 0.008 0.000 1.242 31 Q HN 0.435 nan 8.270 nan 0.000 0.409 32 V N 0.794 120.720 119.914 0.020 0.000 4.089 32 V HA 0.474 4.594 4.120 0.000 0.000 0.267 32 V C 0.163 176.288 176.094 0.051 0.000 0.997 32 V CA -0.525 61.798 62.300 0.037 0.000 0.788 32 V CB 0.432 32.275 31.823 0.032 0.000 1.175 32 V HN 0.682 nan 8.190 nan 0.000 0.383 33 E N -0.027 120.213 120.200 0.067 0.000 2.321 33 E HA 0.536 4.886 4.350 0.000 0.000 0.278 33 E C -2.981 173.688 176.600 0.115 0.000 0.902 33 E CA -1.816 54.642 56.400 0.095 0.000 0.758 33 E CB 1.810 31.570 29.700 0.100 0.000 1.213 33 E HN 0.775 nan 8.360 nan 0.000 0.426 34 P HA 0.004 nan 4.420 nan 0.000 0.262 34 P C -0.899 176.503 177.300 0.171 0.000 1.182 34 P CA 0.109 63.312 63.100 0.171 0.000 0.761 34 P CB 0.415 32.298 31.700 0.304 0.000 0.795 35 R N 3.827 124.400 120.500 0.123 0.000 2.278 35 R HA 0.206 4.546 4.340 0.000 0.000 0.322 35 R C -0.731 175.669 176.300 0.166 0.000 1.058 35 R CA -0.690 55.514 56.100 0.174 0.000 0.991 35 R CB 0.088 30.478 30.300 0.150 0.000 1.140 35 R HN 0.341 nan 8.270 nan 0.000 0.518 36 W N 3.618 125.011 121.300 0.155 0.000 2.193 36 W HA 0.161 4.821 4.660 0.000 0.000 0.338 36 W C 0.248 176.810 176.519 0.071 0.000 1.310 36 W CA -0.021 57.404 57.345 0.134 0.000 1.243 36 W CB 0.474 29.952 29.460 0.031 0.000 1.165 36 W HN 0.150 nan 8.180 nan 0.000 0.566 37 V N 3.715 123.781 119.914 0.254 0.000 3.229 37 V HA 0.532 4.652 4.120 0.000 0.000 0.310 37 V C -0.637 175.518 176.094 0.102 0.000 1.206 37 V CA -1.339 61.041 62.300 0.133 0.000 1.051 37 V CB 1.888 33.743 31.823 0.053 0.000 1.183 37 V HN 0.333 nan 8.190 nan 0.000 0.466 38 L N 2.366 123.616 121.223 0.044 0.000 2.617 38 L HA 0.471 4.811 4.340 0.000 0.000 0.259 38 L C -1.164 175.712 176.870 0.010 0.000 0.995 38 L CA -0.015 54.828 54.840 0.004 0.000 0.899 38 L CB 1.126 43.167 42.059 -0.030 0.000 1.181 38 L HN 0.462 nan 8.230 nan 0.000 0.437 39 I N 2.523 123.101 120.570 0.013 0.000 2.532 39 I HA 0.120 4.290 4.170 0.000 0.000 0.292 39 I C 0.994 177.124 176.117 0.022 0.000 1.014 39 I CA 0.116 61.423 61.300 0.013 0.000 1.340 39 I CB 1.648 39.652 38.000 0.007 0.000 1.422 39 I HN 0.611 nan 8.210 nan 0.000 0.528 40 D N 4.005 124.419 120.400 0.023 0.000 1.695 40 D HA 0.300 4.940 4.640 0.000 0.000 0.313 40 D C 0.746 177.068 176.300 0.037 0.000 1.070 40 D CA 1.617 55.635 54.000 0.031 0.000 0.883 40 D CB 0.614 41.430 40.800 0.027 0.000 1.314 40 D HN 0.650 nan 8.370 nan 0.000 0.442 41 A N -1.572 121.269 122.820 0.035 0.000 3.137 41 A HA 0.030 4.350 4.320 0.000 0.000 0.192 41 A C -0.543 177.062 177.584 0.035 0.000 1.546 41 A CA 0.377 52.437 52.037 0.038 0.000 1.366 41 A CB -1.230 17.800 19.000 0.050 0.000 1.113 41 A HN 0.550 nan 8.150 nan 0.000 0.391 42 E N 0.434 120.655 120.200 0.035 0.000 2.465 42 E HA 0.397 4.747 4.350 0.000 0.000 0.260 42 E C 1.094 177.710 176.600 0.026 0.000 0.980 42 E CA 0.379 56.798 56.400 0.031 0.000 0.927 42 E CB 0.430 30.148 29.700 0.030 0.000 0.934 42 E HN 1.899 nan 8.360 nan 0.000 0.459 43 G N 3.186 112.001 108.800 0.024 0.000 2.498 43 G HA2 -0.306 3.654 3.960 0.000 0.000 0.229 43 G HA3 -0.306 3.654 3.960 0.000 0.000 0.229 43 G C 0.067 174.979 174.900 0.020 0.000 1.156 43 G CA 0.199 45.311 45.100 0.020 0.000 0.680 43 G HN 0.531 nan 8.290 nan 0.000 0.512 44 K N 2.212 122.625 120.400 0.022 0.000 2.485 44 K HA 0.299 4.619 4.320 0.000 0.000 0.277 44 K C 0.303 176.917 176.600 0.023 0.000 0.990 44 K CA 0.563 56.862 56.287 0.020 0.000 0.994 44 K CB 0.090 32.602 32.500 0.020 0.000 0.906 44 K HN 0.350 nan 8.250 nan 0.000 0.488 45 T N 3.523 118.089 114.554 0.021 0.000 2.870 45 T HA 0.010 4.360 4.350 0.000 0.000 0.300 45 T C 1.657 176.375 174.700 0.030 0.000 0.989 45 T CA -0.606 61.508 62.100 0.024 0.000 1.139 45 T CB 0.741 69.621 68.868 0.020 0.000 0.920 45 T HN 0.477 nan 8.240 nan 0.000 0.537 46 L N 4.721 125.968 121.223 0.039 0.000 1.951 46 L HA -0.082 4.258 4.340 0.000 0.000 0.222 46 L C 2.516 179.412 176.870 0.044 0.000 1.078 46 L CA 2.715 57.585 54.840 0.049 0.000 0.778 46 L CB -1.380 40.718 42.059 0.066 0.000 0.893 46 L HN 0.810 nan 8.230 nan 0.000 0.436 47 G N -0.709 108.117 108.800 0.043 0.000 2.553 47 G HA2 -0.305 3.655 3.960 0.000 0.000 0.218 47 G HA3 -0.305 3.655 3.960 0.000 0.000 0.218 47 G C 1.574 176.489 174.900 0.025 0.000 1.195 47 G CA 1.041 46.163 45.100 0.037 0.000 0.779 47 G HN 0.453 nan 8.290 nan 0.000 0.577 48 R N -0.124 120.388 120.500 0.020 0.000 2.127 48 R HA -0.031 4.309 4.340 0.000 0.000 0.238 48 R C 2.436 178.742 176.300 0.009 0.000 1.134 48 R CA 1.050 57.157 56.100 0.012 0.000 0.975 48 R CB -1.013 29.293 30.300 0.010 0.000 0.865 48 R HN 0.447 nan 8.270 nan 0.000 0.447 49 L N 1.141 122.372 121.223 0.013 0.000 2.005 49 L HA -0.007 4.333 4.340 0.000 0.000 0.207 49 L C 2.357 179.230 176.870 0.006 0.000 1.072 49 L CA 1.969 56.814 54.840 0.009 0.000 0.744 49 L CB -1.108 40.960 42.059 0.016 0.000 0.895 49 L HN 0.137 nan 8.230 nan 0.000 0.433 50 A N -1.164 121.665 122.820 0.015 0.000 1.884 50 A HA -0.301 4.019 4.320 0.000 0.000 0.219 50 A C 2.273 179.861 177.584 0.006 0.000 1.197 50 A CA 2.761 54.807 52.037 0.015 0.000 0.637 50 A CB -1.481 17.537 19.000 0.030 0.000 0.827 50 A HN 0.552 nan 8.150 nan 0.000 0.450 51 T N -0.276 114.281 114.554 0.006 0.000 2.536 51 T HA -0.229 4.122 4.350 0.000 0.000 0.263 51 T C 2.091 176.783 174.700 -0.014 0.000 1.115 51 T CA 1.850 63.949 62.100 -0.003 0.000 1.180 51 T CB -0.271 68.595 68.868 -0.004 0.000 0.864 51 T HN 0.374 nan 8.240 nan 0.000 0.419 52 K N 0.594 120.984 120.400 -0.018 0.000 2.034 52 K HA -0.091 4.229 4.320 0.000 0.000 0.214 52 K C 2.296 178.874 176.600 -0.037 0.000 1.051 52 K CA 1.454 57.723 56.287 -0.031 0.000 0.931 52 K CB -0.892 31.589 32.500 -0.031 0.000 0.715 52 K HN 0.430 nan 8.250 nan 0.000 0.446 53 I N 0.577 121.129 120.570 -0.029 0.000 2.087 53 I HA -0.354 3.816 4.170 0.000 0.000 0.240 53 I C 2.411 178.507 176.117 -0.035 0.000 1.054 53 I CA 1.592 62.871 61.300 -0.035 0.000 1.311 53 I CB -0.469 37.514 38.000 -0.028 0.000 1.024 53 I HN 0.151 nan 8.210 nan 0.000 0.402 54 A N 0.480 123.288 122.820 -0.019 0.000 1.908 54 A HA -0.219 4.101 4.320 0.000 0.000 0.218 54 A C 2.238 179.820 177.584 -0.004 0.000 1.181 54 A CA 2.464 54.497 52.037 -0.008 0.000 0.627 54 A CB -1.213 17.791 19.000 0.008 0.000 0.818 54 A HN 0.512 nan 8.150 nan 0.000 0.445 55 T N -0.261 114.283 114.554 -0.017 0.000 3.098 55 T HA 0.006 4.356 4.350 0.000 0.000 0.266 55 T C 1.307 176.033 174.700 0.042 0.000 1.145 55 T CA 1.115 63.203 62.100 -0.019 0.000 1.092 55 T CB -0.155 68.689 68.868 -0.041 0.000 0.908 55 T HN 0.216 nan 8.240 nan 0.000 0.526 56 L N -0.080 121.149 121.223 0.010 0.000 2.221 56 L HA 0.253 4.593 4.340 0.000 0.000 0.202 56 L C 2.180 179.083 176.870 0.055 0.000 1.074 56 L CA 0.657 55.511 54.840 0.023 0.000 0.795 56 L CB -1.089 40.910 42.059 -0.100 0.000 0.960 56 L HN 0.153 nan 8.230 nan 0.000 0.458 57 L N 0.020 121.239 121.223 -0.006 0.000 1.989 57 L HA -0.144 4.196 4.340 0.000 0.000 0.211 57 L C 1.289 178.174 176.870 0.024 0.000 1.071 57 L CA 1.370 56.185 54.840 -0.042 0.000 0.749 57 L CB -0.995 41.031 42.059 -0.056 0.000 0.890 57 L HN 0.265 nan 8.230 nan 0.000 0.431 58 R N -0.778 119.782 120.500 0.099 0.000 2.641 58 R HA 0.183 4.523 4.340 0.000 0.000 0.269 58 R C 1.303 177.778 176.300 0.291 0.000 1.074 58 R CA 0.387 56.645 56.100 0.265 0.000 1.133 58 R CB 0.059 30.518 30.300 0.266 0.000 1.029 58 R HN 0.181 nan 8.270 nan 0.000 0.488 59 G N 1.297 110.405 108.800 0.513 0.000 2.776 59 G HA2 -0.168 3.792 3.960 0.000 0.000 0.209 59 G HA3 -0.168 3.792 3.960 0.000 0.000 0.209 59 G C 0.919 175.884 174.900 0.107 0.000 1.145 59 G CA -0.045 45.251 45.100 0.327 0.000 0.791 59 G HN 0.559 nan 8.290 nan 0.000 0.530 60 K N 0.588 120.887 120.400 -0.169 0.000 2.520 60 K HA -0.188 4.132 4.320 0.000 0.000 0.198 60 K C 2.060 178.486 176.600 -0.290 0.000 1.045 60 K CA 1.257 57.135 56.287 -0.681 0.000 0.934 60 K CB -0.101 31.897 32.500 -0.837 0.000 0.766 60 K HN 0.735 nan 8.250 nan 0.000 0.483 61 H N -1.293 117.704 119.070 -0.123 0.000 2.465 61 H HA 0.056 4.612 4.556 0.000 0.000 0.289 61 H C 0.601 175.923 175.328 -0.011 0.000 1.022 61 H CA 0.014 56.021 56.048 -0.068 0.000 1.340 61 H CB -0.102 29.636 29.762 -0.039 0.000 1.437 61 H HN -0.077 nan 8.280 nan 0.000 0.539 62 R N 3.281 123.371 120.500 -0.683 0.000 2.316 62 R HA 0.070 4.410 4.340 0.000 0.000 0.314 62 R C -1.457 174.807 176.300 -0.060 0.000 1.069 62 R CA -1.557 54.334 56.100 -0.348 0.000 0.959 62 R CB 0.768 30.837 30.300 -0.385 0.000 0.987 62 R HN 0.171 nan 8.270 nan 0.000 0.446 63 P HA -0.161 nan 4.420 nan 0.000 0.217 63 P C -0.389 176.988 177.300 0.128 0.000 1.148 63 P CA 1.287 64.420 63.100 0.056 0.000 0.828 63 P CB 0.134 31.857 31.700 0.038 0.000 0.783 64 D N -0.947 119.525 120.400 0.120 0.000 2.395 64 D HA -0.044 4.596 4.640 0.000 0.000 0.250 64 D C 0.580 176.974 176.300 0.157 0.000 1.203 64 D CA -0.105 53.999 54.000 0.173 0.000 0.872 64 D CB -1.050 39.845 40.800 0.159 0.000 0.941 64 D HN 0.361 nan 8.370 nan 0.000 0.504 65 W N 1.678 122.963 121.300 -0.025 0.000 2.184 65 W HA 0.392 5.052 4.660 0.000 0.000 0.338 65 W C -1.036 175.458 176.519 -0.041 0.000 1.257 65 W CA -0.035 57.277 57.345 -0.054 0.000 1.243 65 W CB 0.875 30.292 29.460 -0.072 0.000 1.122 65 W HN -0.189 nan 8.180 nan 0.000 0.585 66 T N 6.448 120.310 114.554 -1.153 0.000 3.105 66 T HA 0.151 4.501 4.350 0.000 0.000 0.321 66 T C -1.635 172.244 174.700 -1.368 0.000 1.135 66 T CA -0.798 60.661 62.100 -1.068 0.000 1.053 66 T CB 2.354 70.918 68.868 -0.506 0.000 1.133 66 T HN 0.205 nan 8.240 nan 0.000 0.463 67 P HA -0.207 nan 4.420 nan 0.000 0.212 67 P C 1.201 178.255 177.300 -0.411 0.000 1.178 67 P CA 1.643 64.391 63.100 -0.588 0.000 0.915 67 P CB -0.093 31.508 31.700 -0.166 0.000 0.788 68 N N -0.513 118.011 118.700 -0.293 0.000 2.443 68 N HA -0.100 4.640 4.740 0.000 0.000 0.184 68 N C 1.760 177.147 175.510 -0.206 0.000 1.037 68 N CA 0.411 53.340 53.050 -0.200 0.000 0.896 68 N CB -0.599 37.796 38.487 -0.154 0.000 0.959 68 N HN 0.035 nan 8.380 nan 0.000 0.442 69 V N 0.360 120.107 119.914 -0.278 0.000 2.341 69 V HA 0.302 4.422 4.120 0.000 0.000 0.240 69 V C 0.537 176.513 176.094 -0.197 0.000 1.035 69 V CA 1.200 63.365 62.300 -0.225 0.000 1.033 69 V CB -0.791 30.887 31.823 -0.242 0.000 0.678 69 V HN 0.541 nan 8.190 nan 0.000 0.464 70 A N 0.713 123.385 122.820 -0.246 0.000 1.997 70 A HA 0.009 4.329 4.320 0.000 0.000 0.385 70 A C -0.237 177.257 177.584 -0.150 0.000 0.995 70 A CA 0.830 52.762 52.037 -0.175 0.000 0.566 70 A CB -2.000 16.924 19.000 -0.128 0.000 2.157 70 A HN 1.627 nan 8.150 nan 0.000 0.333 71 M N 0.605 120.128 119.600 -0.128 0.000 4.307 71 M HA 0.513 4.993 4.480 0.000 0.000 0.538 71 M C 0.451 176.717 176.300 -0.058 0.000 1.979 71 M CA 0.051 55.290 55.300 -0.101 0.000 0.596 71 M CB -0.245 32.303 32.600 -0.087 0.000 1.471 71 M HN 1.736 nan 8.290 nan 0.000 0.585 72 G N -0.184 108.585 108.800 -0.051 0.000 2.616 72 G HA2 0.470 4.430 3.960 0.000 0.000 0.268 72 G HA3 0.470 4.430 3.960 0.000 0.000 0.268 72 G C -0.569 174.272 174.900 -0.099 0.000 1.213 72 G CA -0.475 44.629 45.100 0.006 0.000 0.926 72 G HN 0.395 nan 8.290 nan 0.000 0.523 73 D N -0.681 119.715 120.400 -0.008 0.000 2.382 73 D HA 0.055 4.695 4.640 0.000 0.000 0.240 73 D C -0.330 175.813 176.300 -0.262 0.000 1.146 73 D CA 0.449 54.407 54.000 -0.070 0.000 0.897 73 D CB 0.846 41.659 40.800 0.022 0.000 1.197 73 D HN 0.108 nan 8.370 nan 0.000 0.432 74 F N 1.114 120.834 119.950 -0.384 0.000 2.509 74 F HA 0.084 4.611 4.527 0.000 0.000 0.350 74 F C 0.522 176.192 175.800 -0.217 0.000 1.220 74 F CA -0.368 57.303 58.000 -0.548 0.000 1.151 74 F CB 0.321 38.404 39.000 -1.527 0.000 1.379 74 F HN -0.108 nan 8.300 nan 0.000 0.610 75 V N 4.614 124.513 119.914 -0.025 0.000 2.614 75 V HA 0.197 4.317 4.120 0.000 0.000 0.291 75 V C -0.020 176.124 176.094 0.083 0.000 1.049 75 V CA -0.259 62.053 62.300 0.021 0.000 1.038 75 V CB 1.386 33.185 31.823 -0.040 0.000 0.980 75 V HN 0.261 nan 8.190 nan 0.000 0.481 76 V N 5.917 125.889 119.914 0.096 0.000 2.482 76 V HA 0.434 4.554 4.120 0.000 0.000 0.295 76 V C -0.277 175.858 176.094 0.068 0.000 1.026 76 V CA -0.568 61.799 62.300 0.110 0.000 0.856 76 V CB 1.810 33.679 31.823 0.077 0.000 1.001 76 V HN 0.556 nan 8.190 nan 0.000 0.424 77 V N 5.380 125.355 119.914 0.103 0.000 2.630 77 V HA 0.749 4.869 4.120 0.000 0.000 0.305 77 V C -0.199 175.989 176.094 0.155 0.000 1.046 77 V CA -0.507 61.846 62.300 0.090 0.000 0.934 77 V CB 2.149 34.004 31.823 0.054 0.000 1.003 77 V HN 0.803 nan 8.190 nan 0.000 0.451 78 V N 1.255 121.235 119.914 0.112 0.000 2.841 78 V HA 0.617 4.737 4.120 0.000 0.000 0.310 78 V C -0.055 176.098 176.094 0.098 0.000 1.090 78 V CA -0.638 61.738 62.300 0.126 0.000 0.930 78 V CB 1.389 33.263 31.823 0.086 0.000 1.014 78 V HN 0.947 nan 8.190 nan 0.000 0.425 79 N N 1.500 120.264 118.700 0.106 0.000 2.754 79 N HA -0.214 4.526 4.740 0.000 0.000 0.248 79 N C 1.246 176.800 175.510 0.073 0.000 1.093 79 N CA 0.578 53.676 53.050 0.081 0.000 0.699 79 N CB -0.535 37.989 38.487 0.062 0.000 1.016 79 N HN 1.288 nan 8.380 nan 0.000 0.552 80 A N 0.625 123.495 122.820 0.083 0.000 2.076 80 A HA -0.223 4.097 4.320 0.000 0.000 0.220 80 A C 1.881 179.505 177.584 0.067 0.000 1.160 80 A CA 1.850 53.929 52.037 0.070 0.000 0.653 80 A CB -0.186 18.856 19.000 0.070 0.000 0.801 80 A HN 0.653 nan 8.150 nan 0.000 0.455 81 D N 0.460 120.901 120.400 0.068 0.000 2.221 81 D HA -0.168 4.472 4.640 0.000 0.000 0.204 81 D C 0.735 177.065 176.300 0.049 0.000 0.982 81 D CA 1.039 55.074 54.000 0.059 0.000 0.857 81 D CB -0.350 40.484 40.800 0.056 0.000 0.934 81 D HN 0.342 nan 8.370 nan 0.000 0.475 82 K N 0.678 121.106 120.400 0.047 0.000 2.596 82 K HA 0.243 4.563 4.320 0.000 0.000 0.211 82 K C 0.501 177.124 176.600 0.038 0.000 1.046 82 K CA -0.415 55.895 56.287 0.039 0.000 1.202 82 K CB 0.258 32.780 32.500 0.036 0.000 0.925 82 K HN 0.317 nan 8.250 nan 0.000 0.486 83 I N 2.699 123.295 120.570 0.044 0.000 2.556 83 I HA -0.020 4.150 4.170 0.000 0.000 0.284 83 I C 0.846 176.985 176.117 0.037 0.000 1.114 83 I CA 0.037 61.362 61.300 0.043 0.000 1.418 83 I CB 0.352 38.383 38.000 0.052 0.000 1.394 83 I HN -0.119 nan 8.210 nan 0.000 0.552 84 R N 4.862 125.381 120.500 0.032 0.000 2.532 84 R HA 0.713 5.053 4.340 0.000 0.000 0.272 84 R C -0.817 175.501 176.300 0.029 0.000 1.032 84 R CA -0.786 55.330 56.100 0.026 0.000 1.089 84 R CB 2.027 32.340 30.300 0.021 0.000 1.098 84 R HN 0.432 nan 8.270 nan 0.000 0.526 85 V N 0.862 120.791 119.914 0.024 0.000 2.891 85 V HA 0.225 4.345 4.120 0.000 0.000 0.304 85 V C -0.376 175.728 176.094 0.016 0.000 1.171 85 V CA -0.596 61.719 62.300 0.024 0.000 0.943 85 V CB 2.392 34.233 31.823 0.030 0.000 1.037 85 V HN 1.000 nan 8.190 nan 0.000 0.427 86 T N 3.283 117.846 114.554 0.015 0.000 2.926 86 T HA 0.621 4.971 4.350 0.000 0.000 0.307 86 T C 0.817 175.521 174.700 0.007 0.000 1.059 86 T CA 0.774 62.880 62.100 0.011 0.000 1.122 86 T CB 0.947 69.821 68.868 0.011 0.000 0.972 86 T HN 2.519 nan 8.240 nan 0.000 0.545 87 G N 2.363 111.165 108.800 0.004 0.000 2.598 87 G HA2 -0.259 3.701 3.960 0.000 0.000 0.244 87 G HA3 -0.259 3.701 3.960 0.000 0.000 0.244 87 G C 0.281 175.179 174.900 -0.003 0.000 1.302 87 G CA 0.111 45.212 45.100 0.001 0.000 0.903 87 G HN 0.873 nan 8.290 nan 0.000 0.575 88 K N 0.576 120.972 120.400 -0.007 0.000 2.505 88 K HA 0.095 4.415 4.320 0.000 0.000 0.192 88 K C 2.266 178.855 176.600 -0.020 0.000 1.025 88 K CA 0.391 56.670 56.287 -0.012 0.000 1.086 88 K CB 0.004 32.497 32.500 -0.013 0.000 0.840 88 K HN 0.346 nan 8.250 nan 0.000 0.514 89 K N 0.665 121.055 120.400 -0.016 0.000 2.144 89 K HA -0.205 4.115 4.320 0.000 0.000 0.209 89 K C 1.716 178.290 176.600 -0.045 0.000 1.047 89 K CA 1.372 57.643 56.287 -0.026 0.000 0.927 89 K CB -0.363 32.132 32.500 -0.008 0.000 0.716 89 K HN 0.153 nan 8.250 nan 0.000 0.454 90 L N 1.159 122.363 121.223 -0.032 0.000 2.129 90 L HA -0.204 4.136 4.340 0.000 0.000 0.212 90 L C 2.098 178.934 176.870 -0.056 0.000 1.087 90 L CA 1.712 56.528 54.840 -0.039 0.000 0.757 90 L CB -0.399 41.647 42.059 -0.022 0.000 0.896 90 L HN 0.260 nan 8.230 nan 0.000 0.434 91 E N -1.662 118.509 120.200 -0.049 0.000 2.175 91 E HA -0.090 4.260 4.350 0.000 0.000 0.195 91 E C 2.017 178.579 176.600 -0.062 0.000 0.934 91 E CA 0.232 56.602 56.400 -0.050 0.000 0.870 91 E CB -0.124 29.556 29.700 -0.034 0.000 0.838 91 E HN 0.441 nan 8.360 nan 0.000 0.474 92 Q N 1.933 121.699 119.800 -0.056 0.000 2.062 92 Q HA -0.106 4.234 4.340 0.000 0.000 0.196 92 Q C 0.803 176.755 176.000 -0.081 0.000 0.967 92 Q CA 0.818 56.589 55.803 -0.054 0.000 0.832 92 Q CB 0.035 28.752 28.738 -0.035 0.000 0.899 92 Q HN -0.153 nan 8.270 nan 0.000 0.442 93 K N 2.404 122.743 120.400 -0.101 0.000 2.046 93 K HA -0.017 4.303 4.320 0.000 0.000 0.248 93 K C -0.804 175.618 176.600 -0.296 0.000 1.123 93 K CA 0.030 56.228 56.287 -0.148 0.000 1.145 93 K CB -0.807 31.613 32.500 -0.134 0.000 1.028 93 K HN 0.204 nan 8.250 nan 0.000 0.354 94 I N 1.881 122.328 120.570 -0.205 0.000 2.385 94 I HA 0.326 4.496 4.170 0.000 0.000 0.294 94 I C -0.649 175.378 176.117 -0.149 0.000 0.988 94 I CA -0.896 60.268 61.300 -0.227 0.000 1.265 94 I CB 0.432 38.375 38.000 -0.094 0.000 1.388 94 I HN 0.146 nan 8.210 nan 0.000 0.480 95 Y N 2.804 123.093 120.300 -0.018 0.000 2.320 95 Y HA 0.642 5.192 4.550 0.000 0.000 0.324 95 Y C 1.052 176.937 175.900 -0.024 0.000 1.190 95 Y CA -1.210 56.869 58.100 -0.035 0.000 1.215 95 Y CB 1.115 39.535 38.460 -0.068 0.000 1.221 95 Y HN 0.787 nan 8.280 nan 0.000 0.486 96 T N 0.549 115.194 114.554 0.151 0.000 2.936 96 T HA 0.760 5.110 4.350 0.000 0.000 0.282 96 T C -0.480 174.264 174.700 0.073 0.000 1.003 96 T CA -1.128 61.029 62.100 0.093 0.000 1.005 96 T CB 1.881 70.795 68.868 0.076 0.000 1.097 96 T HN 0.614 nan 8.240 nan 0.000 0.532 97 R N 0.824 121.376 120.500 0.085 0.000 2.879 97 R HA 0.125 4.465 4.340 0.000 0.000 0.291 97 R C -2.309 174.063 176.300 0.120 0.000 1.246 97 R CA -0.562 55.584 56.100 0.077 0.000 1.083 97 R CB 1.164 31.488 30.300 0.039 0.000 1.274 97 R HN 0.876 nan 8.270 nan 0.000 0.393 98 Y N 3.871 124.183 120.300 0.020 0.000 2.518 98 Y HA 0.233 4.783 4.550 0.000 0.000 0.344 98 Y C 0.191 176.119 175.900 0.047 0.000 0.982 98 Y CA -0.244 57.874 58.100 0.032 0.000 1.234 98 Y CB 0.719 39.194 38.460 0.026 0.000 1.114 98 Y HN 0.529 nan 8.280 nan 0.000 0.515 99 S N 2.822 118.298 115.700 -0.374 0.000 2.579 99 S HA 0.161 4.631 4.470 0.000 0.000 0.275 99 S C 1.457 175.617 174.600 -0.733 0.000 1.345 99 S CA -0.210 57.788 58.200 -0.338 0.000 1.031 99 S CB 1.262 64.358 63.200 -0.172 0.000 0.892 99 S HN 1.017 nan 8.310 nan 0.000 0.529 100 G N 0.776 109.411 108.800 -0.275 0.000 2.535 100 G HA2 -0.001 3.959 3.960 0.000 0.000 0.218 100 G HA3 -0.001 3.959 3.960 0.000 0.000 0.218 100 G C 0.126 174.874 174.900 -0.253 0.000 1.122 100 G CA 0.430 45.376 45.100 -0.256 0.000 0.769 100 G HN 0.688 nan 8.290 nan 0.000 0.549 101 Y N 0.702 120.814 120.300 -0.312 0.000 2.281 101 Y HA 0.372 4.922 4.550 0.000 0.000 0.337 101 Y C -1.764 174.087 175.900 -0.081 0.000 1.304 101 Y CA -2.421 55.592 58.100 -0.144 0.000 1.465 101 Y CB 0.208 38.599 38.460 -0.114 0.000 1.350 101 Y HN -0.108 nan 8.280 nan 0.000 0.575 102 P HA 0.187 nan 4.420 nan 0.000 0.276 102 P C 0.377 177.744 177.300 0.112 0.000 1.230 102 P CA 0.650 63.821 63.100 0.117 0.000 0.776 102 P CB 0.707 32.458 31.700 0.085 0.000 0.888 103 G N 2.697 111.570 108.800 0.121 0.000 2.175 103 G HA2 -0.286 3.674 3.960 0.000 0.000 0.265 103 G HA3 -0.286 3.674 3.960 0.000 0.000 0.265 103 G C 1.131 176.079 174.900 0.081 0.000 0.979 103 G CA 0.300 45.457 45.100 0.095 0.000 0.663 103 G HN 0.780 nan 8.290 nan 0.000 0.533 104 G N -0.590 108.250 108.800 0.067 0.000 2.776 104 G HA2 0.275 4.235 3.960 0.000 0.000 0.209 104 G HA3 0.275 4.235 3.960 0.000 0.000 0.209 104 G C 0.806 175.704 174.900 -0.003 0.000 1.145 104 G CA 0.595 45.671 45.100 -0.039 0.000 0.791 104 G HN 1.005 nan 8.290 nan 0.000 0.530 105 L N 0.999 122.319 121.223 0.162 0.000 2.530 105 L HA 0.323 4.663 4.340 0.000 0.000 0.273 105 L C 0.245 177.171 176.870 0.093 0.000 1.141 105 L CA -0.182 54.777 54.840 0.199 0.000 0.905 105 L CB 0.078 42.267 42.059 0.217 0.000 1.202 105 L HN -0.014 nan 8.230 nan 0.000 0.473 106 K N 5.999 126.441 120.400 0.070 0.000 2.339 106 K HA 0.403 4.723 4.320 0.000 0.000 0.264 106 K C -0.746 175.885 176.600 0.051 0.000 0.986 106 K CA -0.674 55.639 56.287 0.043 0.000 0.866 106 K CB 0.728 33.240 32.500 0.020 0.000 1.103 106 K HN 0.722 nan 8.250 nan 0.000 0.441 107 K N 3.951 124.377 120.400 0.042 0.000 2.123 107 K HA 0.569 4.889 4.320 0.000 0.000 0.248 107 K C -0.439 176.176 176.600 0.025 0.000 0.969 107 K CA -0.860 55.451 56.287 0.040 0.000 0.882 107 K CB 1.450 33.967 32.500 0.028 0.000 1.080 107 K HN 0.370 nan 8.250 nan 0.000 0.441 108 I N 1.891 122.473 120.570 0.020 0.000 2.611 108 I HA 0.223 4.393 4.170 0.000 0.000 0.287 108 I C -2.572 173.476 176.117 -0.115 0.000 1.184 108 I CA -2.436 58.860 61.300 -0.006 0.000 1.054 108 I CB 2.589 40.626 38.000 0.061 0.000 1.257 108 I HN 0.535 nan 8.210 nan 0.000 0.435 109 P HA 0.087 nan 4.420 nan 0.000 0.271 109 P C 0.932 178.079 177.300 -0.255 0.000 1.218 109 P CA -0.264 62.715 63.100 -0.201 0.000 0.780 109 P CB 1.715 33.347 31.700 -0.114 0.000 0.901 110 L N 1.911 122.927 121.223 -0.345 0.000 2.021 110 L HA -0.260 4.080 4.340 0.000 0.000 0.215 110 L C 2.353 179.164 176.870 -0.099 0.000 1.074 110 L CA 1.954 56.635 54.840 -0.266 0.000 0.760 110 L CB -0.405 41.535 42.059 -0.198 0.000 0.889 110 L HN 0.467 nan 8.230 nan 0.000 0.433 111 E N -0.202 119.948 120.200 -0.084 0.000 2.055 111 E HA -0.362 3.988 4.350 0.000 0.000 0.209 111 E C 2.202 178.779 176.600 -0.038 0.000 1.036 111 E CA 2.186 58.558 56.400 -0.047 0.000 0.849 111 E CB -0.175 29.498 29.700 -0.045 0.000 0.767 111 E HN 0.362 nan 8.360 nan 0.000 0.461 112 K N -0.066 120.305 120.400 -0.049 0.000 2.113 112 K HA -0.193 4.127 4.320 0.000 0.000 0.208 112 K C 2.207 178.784 176.600 -0.039 0.000 1.047 112 K CA 1.270 57.532 56.287 -0.043 0.000 0.928 112 K CB 0.015 32.491 32.500 -0.039 0.000 0.716 112 K HN 0.119 nan 8.250 nan 0.000 0.446 113 M N 0.572 120.173 119.600 0.001 0.000 2.086 113 M HA -0.176 4.304 4.480 0.000 0.000 0.261 113 M C 2.220 178.542 176.300 0.037 0.000 1.067 113 M CA 1.474 56.811 55.300 0.063 0.000 1.116 113 M CB -0.658 32.068 32.600 0.209 0.000 1.348 113 M HN 0.225 nan 8.290 nan 0.000 0.407 114 L N -0.539 120.706 121.223 0.037 0.000 2.093 114 L HA -0.167 4.173 4.340 0.000 0.000 0.208 114 L C 2.704 179.576 176.870 0.004 0.000 1.085 114 L CA 0.881 55.742 54.840 0.034 0.000 0.755 114 L CB -0.854 41.224 42.059 0.032 0.000 0.904 114 L HN 0.262 nan 8.230 nan 0.000 0.435 115 A N -0.351 122.458 122.820 -0.019 0.000 1.837 115 A HA -0.212 4.108 4.320 0.000 0.000 0.216 115 A C 1.862 179.408 177.584 -0.063 0.000 1.210 115 A CA 2.297 54.313 52.037 -0.035 0.000 0.632 115 A CB -0.950 18.024 19.000 -0.043 0.000 0.843 115 A HN 0.386 nan 8.150 nan 0.000 0.448 116 T N -0.671 113.802 114.554 -0.134 0.000 3.141 116 T HA 0.207 4.557 4.350 0.000 0.000 0.391 116 T C 0.360 174.927 174.700 -0.221 0.000 1.170 116 T CA 0.344 62.283 62.100 -0.268 0.000 1.054 116 T CB -0.419 68.116 68.868 -0.555 0.000 1.487 116 T HN 0.652 nan 8.240 nan 0.000 0.530 117 H N 0.155 119.253 119.070 0.047 0.000 3.257 117 H HA 0.153 4.709 4.556 0.000 0.000 0.256 117 H C -2.265 173.101 175.328 0.065 0.000 0.885 117 H CA -1.230 54.849 56.048 0.051 0.000 1.406 117 H CB -0.569 29.223 29.762 0.049 0.000 1.506 117 H HN 0.356 nan 8.280 nan 0.000 0.527 118 P HA -0.136 nan 4.420 nan 0.000 0.216 118 P C 1.619 178.995 177.300 0.128 0.000 1.154 118 P CA 0.935 64.106 63.100 0.118 0.000 0.857 118 P CB 0.304 32.054 31.700 0.083 0.000 0.787 119 E N 1.378 121.640 120.200 0.104 0.000 2.253 119 E HA -0.297 4.053 4.350 0.000 0.000 0.202 119 E C 1.923 178.578 176.600 0.093 0.000 1.014 119 E CA 1.496 57.938 56.400 0.070 0.000 0.823 119 E CB -0.954 28.752 29.700 0.011 0.000 0.736 119 E HN 0.025 nan 8.360 nan 0.000 0.478 120 R N 1.374 121.960 120.500 0.143 0.000 2.113 120 R HA -0.184 4.156 4.340 0.000 0.000 0.244 120 R C 2.694 179.113 176.300 0.199 0.000 1.142 120 R CA 2.301 58.517 56.100 0.193 0.000 0.953 120 R CB -1.095 29.364 30.300 0.265 0.000 0.860 120 R HN 0.337 nan 8.270 nan 0.000 0.438 121 V N -1.118 118.907 119.914 0.186 0.000 2.255 121 V HA -0.223 3.897 4.120 0.000 0.000 0.247 121 V C 2.210 178.384 176.094 0.132 0.000 1.051 121 V CA 2.176 64.585 62.300 0.183 0.000 1.018 121 V CB -1.041 30.917 31.823 0.225 0.000 0.641 121 V HN 0.362 nan 8.190 nan 0.000 0.445 122 L N 0.116 121.405 121.223 0.110 0.000 2.093 122 L HA -0.126 4.214 4.340 0.000 0.000 0.208 122 L C 2.755 179.668 176.870 0.071 0.000 1.085 122 L CA 2.368 57.255 54.840 0.078 0.000 0.755 122 L CB -0.788 41.303 42.059 0.054 0.000 0.904 122 L HN 0.556 nan 8.230 nan 0.000 0.435 123 E N -0.802 119.445 120.200 0.078 0.000 2.021 123 E HA -0.273 4.077 4.350 0.000 0.000 0.200 123 E C 2.043 178.725 176.600 0.137 0.000 1.015 123 E CA 1.593 58.049 56.400 0.092 0.000 0.824 123 E CB -0.202 29.556 29.700 0.097 0.000 0.762 123 E HN 0.624 nan 8.360 nan 0.000 0.454 124 H N -0.320 118.786 119.070 0.059 0.000 2.357 124 H HA -0.036 4.520 4.556 0.000 0.000 0.301 124 H C 2.178 177.500 175.328 -0.010 0.000 1.082 124 H CA 1.105 57.137 56.048 -0.026 0.000 1.342 124 H CB -0.123 29.524 29.762 -0.191 0.000 1.389 124 H HN 0.193 nan 8.280 nan 0.000 0.511 125 A N 0.845 123.732 122.820 0.112 0.000 1.927 125 A HA -0.181 4.139 4.320 0.000 0.000 0.220 125 A C 2.808 180.438 177.584 0.077 0.000 1.185 125 A CA 2.141 54.227 52.037 0.081 0.000 0.639 125 A CB -0.928 18.120 19.000 0.081 0.000 0.820 125 A HN 0.217 nan 8.150 nan 0.000 0.451 126 V N -0.207 119.763 119.914 0.092 0.000 2.323 126 V HA -0.231 3.889 4.120 0.000 0.000 0.244 126 V C 2.456 178.634 176.094 0.140 0.000 1.041 126 V CA 2.265 64.622 62.300 0.094 0.000 1.025 126 V CB -0.769 31.094 31.823 0.066 0.000 0.656 126 V HN 0.675 nan 8.190 nan 0.000 0.451 127 K N 0.822 121.354 120.400 0.219 0.000 2.059 127 K HA -0.209 4.111 4.320 0.000 0.000 0.212 127 K C 2.001 178.616 176.600 0.024 0.000 1.050 127 K CA 1.930 58.285 56.287 0.112 0.000 0.927 127 K CB -0.757 31.606 32.500 -0.228 0.000 0.714 127 K HN 0.509 nan 8.250 nan 0.000 0.447 128 G N 0.010 108.829 108.800 0.031 0.000 2.586 128 G HA2 -0.151 3.809 3.960 0.000 0.000 0.215 128 G HA3 -0.151 3.809 3.960 0.000 0.000 0.215 128 G C 1.041 175.957 174.900 0.027 0.000 1.128 128 G CA 0.599 45.713 45.100 0.022 0.000 0.774 128 G HN 0.315 nan 8.290 nan 0.000 0.543 129 M N -0.213 119.410 119.600 0.039 0.000 2.347 129 M HA 0.394 4.874 4.480 0.000 0.000 0.302 129 M C -0.102 176.220 176.300 0.036 0.000 1.051 129 M CA 0.016 55.336 55.300 0.033 0.000 0.988 129 M CB 0.788 33.407 32.600 0.031 0.000 1.475 129 M HN -0.075 nan 8.290 nan 0.000 0.530 130 L N 2.624 123.875 121.223 0.047 0.000 2.343 130 L HA 0.442 4.782 4.340 0.000 0.000 0.275 130 L C -1.727 175.164 176.870 0.035 0.000 1.056 130 L CA -1.937 52.934 54.840 0.053 0.000 0.804 130 L CB 0.678 42.788 42.059 0.085 0.000 1.203 130 L HN -0.067 nan 8.230 nan 0.000 0.440 131 P HA -0.042 nan 4.420 nan 0.000 0.267 131 P C -0.316 176.993 177.300 0.015 0.000 1.201 131 P CA -0.178 62.942 63.100 0.032 0.000 0.775 131 P CB 0.360 32.091 31.700 0.050 0.000 0.854 132 K N 0.998 121.402 120.400 0.006 0.000 2.487 132 K HA 0.087 4.407 4.320 0.000 0.000 0.192 132 K C 0.933 177.526 176.600 -0.012 0.000 1.027 132 K CA 0.112 56.394 56.287 -0.008 0.000 1.054 132 K CB -0.583 31.912 32.500 -0.009 0.000 0.824 132 K HN 0.472 nan 8.250 nan 0.000 0.510 133 G N 2.383 111.180 108.800 -0.005 0.000 2.588 133 G HA2 0.208 4.168 3.960 0.000 0.000 0.278 133 G HA3 0.208 4.168 3.960 0.000 0.000 0.278 133 G C -1.806 173.086 174.900 -0.014 0.000 1.307 133 G CA -1.135 43.959 45.100 -0.010 0.000 1.016 133 G HN -0.074 nan 8.290 nan 0.000 0.503 134 P HA -0.105 nan 4.420 nan 0.000 0.215 134 P C 2.175 179.465 177.300 -0.016 0.000 1.157 134 P CA 1.215 64.305 63.100 -0.017 0.000 0.868 134 P CB -0.045 31.644 31.700 -0.019 0.000 0.788 135 L N -2.914 118.297 121.223 -0.020 0.000 2.275 135 L HA 0.118 4.458 4.340 0.000 0.000 0.215 135 L C 2.137 179.002 176.870 -0.008 0.000 1.119 135 L CA 1.857 56.683 54.840 -0.024 0.000 0.790 135 L CB -1.648 40.386 42.059 -0.042 0.000 0.919 135 L HN -0.086 nan 8.230 nan 0.000 0.443 136 G N 0.655 109.456 108.800 0.002 0.000 2.422 136 G HA2 -0.211 3.749 3.960 0.000 0.000 0.218 136 G HA3 -0.211 3.749 3.960 0.000 0.000 0.218 136 G C 1.653 176.572 174.900 0.032 0.000 1.146 136 G CA 0.813 45.925 45.100 0.019 0.000 0.769 136 G HN 0.434 nan 8.290 nan 0.000 0.547 137 R N -0.370 120.136 120.500 0.010 0.000 2.073 137 R HA 0.135 4.475 4.340 0.000 0.000 0.229 137 R C 2.745 179.079 176.300 0.057 0.000 1.120 137 R CA 0.569 56.680 56.100 0.020 0.000 0.967 137 R CB -0.258 30.034 30.300 -0.014 0.000 0.862 137 R HN 0.078 nan 8.270 nan 0.000 0.436 138 R N 0.928 121.440 120.500 0.019 0.000 2.105 138 R HA -0.119 4.221 4.340 0.000 0.000 0.239 138 R C 2.251 178.540 176.300 -0.018 0.000 1.135 138 R CA 1.284 57.384 56.100 -0.000 0.000 0.967 138 R CB -0.559 29.726 30.300 -0.026 0.000 0.861 138 R HN 0.295 nan 8.270 nan 0.000 0.442 139 L N -0.724 120.493 121.223 -0.010 0.000 2.141 139 L HA -0.156 4.184 4.340 0.000 0.000 0.209 139 L C 2.288 179.147 176.870 -0.019 0.000 1.094 139 L CA 0.827 55.642 54.840 -0.042 0.000 0.763 139 L CB -0.395 41.661 42.059 -0.005 0.000 0.908 139 L HN 0.058 nan 8.230 nan 0.000 0.437 140 F N 1.042 120.940 119.950 -0.086 0.000 2.186 140 F HA -0.202 4.325 4.527 0.000 0.000 0.299 140 F C 2.392 178.147 175.800 -0.075 0.000 1.090 140 F CA 1.490 59.440 58.000 -0.083 0.000 1.307 140 F CB -0.080 38.871 39.000 -0.083 0.000 1.019 140 F HN -0.109 nan 8.300 nan 0.000 0.489 141 K N -0.276 120.150 120.400 0.042 0.000 2.152 141 K HA -0.167 4.153 4.320 0.000 0.000 0.206 141 K C 2.065 178.621 176.600 -0.073 0.000 1.048 141 K CA 1.025 57.313 56.287 0.003 0.000 0.933 141 K CB -0.249 32.282 32.500 0.053 0.000 0.721 141 K HN 0.160 nan 8.250 nan 0.000 0.447 142 R N 0.875 121.264 120.500 -0.185 0.000 2.200 142 R HA -0.035 4.305 4.340 0.000 0.000 0.234 142 R C 0.980 177.161 176.300 -0.198 0.000 1.127 142 R CA 0.546 56.434 56.100 -0.354 0.000 0.989 142 R CB -0.436 29.515 30.300 -0.582 0.000 0.869 142 R HN 0.251 nan 8.270 nan 0.000 0.459 143 L N 2.142 123.215 121.223 -0.250 0.000 2.281 143 L HA 0.165 4.505 4.340 0.000 0.000 0.285 143 L C -0.612 176.156 176.870 -0.169 0.000 1.074 143 L CA -0.305 54.390 54.840 -0.241 0.000 0.817 143 L CB 0.739 42.535 42.059 -0.438 0.000 1.168 143 L HN -0.257 nan 8.230 nan 0.000 0.434 144 K N 3.890 124.284 120.400 -0.009 0.000 2.367 144 K HA 0.440 4.760 4.320 0.000 0.000 0.263 144 K C -1.027 175.556 176.600 -0.029 0.000 1.000 144 K CA -0.303 55.999 56.287 0.026 0.000 0.891 144 K CB 1.661 34.349 32.500 0.314 0.000 1.117 144 K HN 0.301 nan 8.250 nan 0.000 0.443 145 V N 3.617 123.349 119.914 -0.303 0.000 2.630 145 V HA 0.617 4.737 4.120 0.000 0.000 0.305 145 V C -0.547 175.223 176.094 -0.539 0.000 1.046 145 V CA -0.840 61.317 62.300 -0.239 0.000 0.934 145 V CB 0.767 32.487 31.823 -0.172 0.000 1.003 145 V HN 0.616 nan 8.190 nan 0.000 0.451 146 Y N 0.456 120.772 120.300 0.028 0.000 2.840 146 Y HA 0.802 5.352 4.550 0.000 0.000 0.324 146 Y C -0.124 175.802 175.900 0.042 0.000 1.378 146 Y CA -0.827 57.297 58.100 0.039 0.000 1.077 146 Y CB 2.071 40.556 38.460 0.042 0.000 1.361 146 Y HN 0.766 nan 8.280 nan 0.000 0.459 147 A N -0.031 122.938 122.820 0.249 0.000 2.604 147 A HA 0.645 4.966 4.320 0.000 0.000 0.285 147 A C -0.198 177.459 177.584 0.123 0.000 1.095 147 A CA 0.335 52.460 52.037 0.148 0.000 0.842 147 A CB 0.225 19.291 19.000 0.110 0.000 1.385 147 A HN 1.135 nan 8.150 nan 0.000 0.404 148 G N 2.278 111.135 108.800 0.096 0.000 3.320 148 G HA2 0.423 4.383 3.960 0.000 0.000 0.180 148 G HA3 0.423 4.383 3.960 0.000 0.000 0.180 148 G C -1.131 173.798 174.900 0.048 0.000 1.267 148 G CA 0.673 45.811 45.100 0.063 0.000 0.822 148 G HN 0.550 nan 8.290 nan 0.000 0.681 149 P HA 0.194 nan 4.420 nan 0.000 0.231 149 P C -0.859 176.448 177.300 0.012 0.000 1.257 149 P CA 0.772 63.904 63.100 0.054 0.000 0.656 149 P CB -0.272 31.466 31.700 0.064 0.000 0.993 150 D N -0.962 119.446 120.400 0.013 0.000 5.864 150 D HA -0.112 4.528 4.640 0.000 0.000 0.244 150 D C 0.371 176.476 176.300 -0.325 0.000 1.511 150 D CA 0.805 54.739 54.000 -0.109 0.000 1.451 150 D CB -1.052 39.706 40.800 -0.070 0.000 0.732 150 D HN 0.532 nan 8.370 nan 0.000 0.394 151 H N 0.220 118.919 119.070 -0.617 0.000 2.850 151 H HA 0.762 5.318 4.556 0.000 0.000 0.297 151 H C -2.553 172.325 175.328 -0.750 0.000 1.508 151 H CA -2.081 53.463 56.048 -0.841 0.000 1.513 151 H CB -0.538 28.807 29.762 -0.695 0.000 1.803 151 H HN 0.038 nan 8.280 nan 0.000 0.830 152 P HA 0.089 nan 4.420 nan 0.000 0.274 152 P C -0.419 176.596 177.300 -0.475 0.000 1.291 152 P CA -0.087 62.750 63.100 -0.438 0.000 0.815 152 P CB -0.284 31.318 31.700 -0.163 0.000 0.897 153 H N 3.314 122.074 119.070 -0.517 0.000 3.901 153 H HA -0.048 4.508 4.556 0.000 0.000 0.233 153 H C 1.309 176.523 175.328 -0.189 0.000 1.479 153 H CA 0.381 56.171 56.048 -0.431 0.000 1.555 153 H CB 0.165 29.713 29.762 -0.356 0.000 1.802 153 H HN 0.584 nan 8.280 nan 0.000 0.666 154 Q N 2.096 121.842 119.800 -0.090 0.000 1.917 154 Q HA -0.107 4.233 4.340 0.000 0.000 0.205 154 Q C 0.761 176.643 176.000 -0.196 0.000 0.988 154 Q CA 2.039 57.708 55.803 -0.224 0.000 0.851 154 Q CB 0.356 28.791 28.738 -0.506 0.000 0.916 154 Q HN 0.655 nan 8.270 nan 0.000 0.424 155 A N -0.718 121.958 122.820 -0.239 0.000 1.805 155 A HA 0.158 4.478 4.320 0.000 0.000 0.127 155 A C -0.455 177.051 177.584 -0.131 0.000 1.483 155 A CA -0.398 51.532 52.037 -0.178 0.000 2.456 155 A CB 0.092 18.959 19.000 -0.222 0.000 2.518 155 A HN 0.389 nan 8.150 nan 0.000 1.267 156 Q N 0.335 120.016 119.800 -0.199 0.000 2.313 156 Q HA 0.439 4.779 4.340 0.000 0.000 0.266 156 Q C -0.192 175.799 176.000 -0.016 0.000 0.989 156 Q CA 0.282 56.056 55.803 -0.049 0.000 0.890 156 Q CB 0.849 29.634 28.738 0.079 0.000 1.200 156 Q HN 0.456 nan 8.270 nan 0.000 0.396 157 R N 3.039 123.562 120.500 0.037 0.000 2.635 157 R HA 0.215 4.555 4.340 0.000 0.000 0.393 157 R C -2.466 173.864 176.300 0.049 0.000 1.070 157 R CA -1.471 54.652 56.100 0.037 0.000 1.118 157 R CB 0.663 31.024 30.300 0.101 0.000 1.341 157 R HN 0.402 nan 8.270 nan 0.000 0.628 158 P HA 0.001 nan 4.420 nan 0.000 0.267 158 P C -0.531 176.795 177.300 0.044 0.000 1.328 158 P CA 0.163 63.298 63.100 0.058 0.000 0.990 158 P CB 0.476 32.221 31.700 0.076 0.000 1.168 159 E N 3.230 123.451 120.200 0.035 0.000 2.437 159 E HA 0.025 4.375 4.350 0.000 0.000 0.263 159 E C 0.155 176.767 176.600 0.019 0.000 1.030 159 E CA 0.326 56.742 56.400 0.026 0.000 0.934 159 E CB 0.440 30.156 29.700 0.027 0.000 0.943 159 E HN 0.197 nan 8.360 nan 0.000 0.444 160 K N 1.989 122.397 120.400 0.013 0.000 2.430 160 K HA 0.570 4.890 4.320 0.000 0.000 0.268 160 K C -0.824 175.777 176.600 0.002 0.000 1.043 160 K CA -0.704 55.584 56.287 0.003 0.000 0.899 160 K CB 1.322 33.817 32.500 -0.009 0.000 1.472 160 K HN 0.572 nan 8.250 nan 0.000 0.451 161 L N 0.000 121.220 121.223 -0.005 0.000 2.949 161 L HA 0.000 4.340 4.340 0.000 0.000 0.249 161 L CA 0.000 54.839 54.840 -0.002 0.000 0.813 161 L CB 0.000 42.060 42.059 0.002 0.000 0.961 161 L HN 0.000 nan 8.230 nan 0.000 0.502