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 2gyb_1_G DATA FIRST_RESID 19 DATA SEQUENCE SELLAKFVNI LMVDGKKSTA ESIVYSALET LAQRSGKSEL EAFEVALENV DATA SEQUENCE RPTVEVKSRR VGGSTYQVPV EVRPVRRNAL AMRWIVEAAR KRGDKSMALR DATA SEQUENCE LANELSDAAE NKGTAVKKRE DVHRMAEANK AFAHYRW 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 19 S HA 0.000 nan 4.470 nan 0.000 0.327 19 S C 0.000 174.643 174.600 0.071 0.000 1.055 19 S CA 0.000 58.240 58.200 0.067 0.000 1.107 19 S CB 0.000 63.253 63.200 0.088 0.000 0.593 20 E N 2.973 123.211 120.200 0.063 0.000 2.152 20 E HA -0.053 4.297 4.350 0.000 0.000 0.192 20 E C 1.754 178.405 176.600 0.085 0.000 0.983 20 E CA 0.449 56.885 56.400 0.060 0.000 0.818 20 E CB 0.025 29.750 29.700 0.042 0.000 0.758 20 E HN 0.518 nan 8.360 nan 0.000 0.467 21 L N 0.958 122.243 121.223 0.103 0.000 2.013 21 L HA -0.207 4.133 4.340 0.000 0.000 0.212 21 L C 2.050 179.070 176.870 0.250 0.000 1.073 21 L CA 1.719 56.648 54.840 0.147 0.000 0.753 21 L CB -0.565 41.575 42.059 0.135 0.000 0.890 21 L HN 0.179 nan 8.230 nan 0.000 0.432 22 L N 0.137 121.503 121.223 0.239 0.000 2.093 22 L HA -0.065 4.275 4.340 0.000 0.000 0.208 22 L C 2.779 179.717 176.870 0.113 0.000 1.085 22 L CA 1.652 56.590 54.840 0.164 0.000 0.755 22 L CB -1.341 40.702 42.059 -0.026 0.000 0.904 22 L HN 0.269 nan 8.230 nan 0.000 0.435 23 A N -0.859 122.014 122.820 0.088 0.000 2.067 23 A HA -0.166 4.154 4.320 0.000 0.000 0.219 23 A C 2.303 179.923 177.584 0.060 0.000 1.158 23 A CA 1.435 53.506 52.037 0.057 0.000 0.661 23 A CB -0.319 18.712 19.000 0.051 0.000 0.801 23 A HN 0.421 nan 8.150 nan 0.000 0.452 24 K N -2.054 118.407 120.400 0.102 0.000 2.168 24 K HA 0.139 4.459 4.320 0.000 0.000 0.201 24 K C 1.614 178.291 176.600 0.128 0.000 1.049 24 K CA 0.766 57.108 56.287 0.092 0.000 0.974 24 K CB -0.201 32.354 32.500 0.092 0.000 0.792 24 K HN 0.381 nan 8.250 nan 0.000 0.463 25 F N 1.650 121.633 119.950 0.056 0.000 2.269 25 F HA -0.133 4.394 4.527 0.000 0.000 0.301 25 F C 1.820 177.626 175.800 0.010 0.000 1.082 25 F CA 0.714 58.761 58.000 0.078 0.000 1.360 25 F CB -0.076 39.076 39.000 0.253 0.000 1.041 25 F HN -0.233 nan 8.300 nan 0.000 0.512 26 V N 0.538 120.432 119.914 -0.032 0.000 3.305 26 V HA -0.153 3.967 4.120 0.000 0.000 0.269 26 V C 1.716 177.724 176.094 -0.144 0.000 1.157 26 V CA 1.661 63.872 62.300 -0.148 0.000 1.157 26 V CB -0.668 31.097 31.823 -0.097 0.000 0.772 26 V HN 0.358 nan 8.190 nan 0.000 0.498 27 N N 0.473 119.109 118.700 -0.107 0.000 2.336 27 N HA 0.044 4.784 4.740 0.000 0.000 0.177 27 N C 1.791 177.229 175.510 -0.120 0.000 1.018 27 N CA 1.761 54.760 53.050 -0.086 0.000 0.878 27 N CB 0.036 38.497 38.487 -0.043 0.000 0.997 27 N HN 0.713 nan 8.380 nan 0.000 0.433 28 I N -1.264 119.207 120.570 -0.164 0.000 2.400 28 I HA -0.002 4.168 4.170 0.000 0.000 0.248 28 I C 1.987 177.953 176.117 -0.253 0.000 1.109 28 I CA 0.796 61.992 61.300 -0.174 0.000 1.425 28 I CB -0.373 37.540 38.000 -0.146 0.000 1.094 28 I HN -0.133 nan 8.210 nan 0.000 0.425 29 L N 1.084 122.035 121.223 -0.453 0.000 2.551 29 L HA 0.105 4.445 4.340 0.000 0.000 0.228 29 L C 1.782 178.500 176.870 -0.254 0.000 1.153 29 L CA 1.200 55.767 54.840 -0.455 0.000 0.851 29 L CB -0.614 40.977 42.059 -0.780 0.000 0.959 29 L HN 0.356 nan 8.230 nan 0.000 0.451 30 M N 0.184 119.662 119.600 -0.204 0.000 3.201 30 M HA 0.051 4.531 4.480 0.000 0.000 0.194 30 M C -0.226 176.018 176.300 -0.094 0.000 1.313 30 M CA -0.185 55.039 55.300 -0.127 0.000 1.332 30 M CB -0.528 32.012 32.600 -0.100 0.000 1.542 30 M HN -0.070 nan 8.290 nan 0.000 0.428 31 V N 3.954 123.809 119.914 -0.097 0.000 3.009 31 V HA -0.221 3.899 4.120 0.000 0.000 0.267 31 V C -0.057 176.008 176.094 -0.048 0.000 0.967 31 V CA 1.063 63.323 62.300 -0.066 0.000 1.157 31 V CB -1.697 30.093 31.823 -0.055 0.000 0.806 31 V HN 0.751 nan 8.190 nan 0.000 0.452 32 D N 2.931 123.305 120.400 -0.043 0.000 4.520 32 D HA -0.117 4.523 4.640 0.000 0.000 0.245 32 D C 0.938 177.218 176.300 -0.033 0.000 1.068 32 D CA 0.895 54.875 54.000 -0.032 0.000 1.211 32 D CB -0.443 40.342 40.800 -0.025 0.000 0.818 32 D HN 1.060 nan 8.370 nan 0.000 0.392 33 G N 3.139 111.919 108.800 -0.033 0.000 2.759 33 G HA2 -0.159 3.801 3.960 0.000 0.000 0.325 33 G HA3 -0.159 3.801 3.960 0.000 0.000 0.325 33 G C 0.909 175.794 174.900 -0.026 0.000 0.312 33 G CA 1.028 46.110 45.100 -0.031 0.000 1.249 33 G HN 0.606 nan 8.290 nan 0.000 0.331 34 K N 1.532 121.914 120.400 -0.030 0.000 3.202 34 K HA 0.341 4.662 4.320 0.000 0.000 0.206 34 K C 1.218 177.805 176.600 -0.022 0.000 1.142 34 K CA -0.673 55.601 56.287 -0.022 0.000 0.979 34 K CB 0.661 33.148 32.500 -0.022 0.000 0.863 34 K HN 0.223 nan 8.250 nan 0.000 0.479 35 K N 0.952 121.339 120.400 -0.022 0.000 2.207 35 K HA -0.288 4.032 4.320 0.000 0.000 0.208 35 K C 1.823 178.422 176.600 -0.002 0.000 1.046 35 K CA 2.093 58.370 56.287 -0.017 0.000 0.929 35 K CB -0.073 32.421 32.500 -0.010 0.000 0.720 35 K HN 0.402 nan 8.250 nan 0.000 0.463 36 S N -0.796 114.904 115.700 0.001 0.000 2.351 36 S HA -0.132 4.338 4.470 0.000 0.000 0.220 36 S C 1.657 176.265 174.600 0.013 0.000 1.035 36 S CA 2.088 60.293 58.200 0.009 0.000 1.031 36 S CB -0.268 62.935 63.200 0.005 0.000 0.928 36 S HN 0.503 nan 8.310 nan 0.000 0.433 37 T N 1.377 115.933 114.554 0.003 0.000 3.037 37 T HA 0.412 4.763 4.350 0.000 0.000 0.251 37 T C 1.931 176.627 174.700 -0.008 0.000 1.079 37 T CA 0.589 62.692 62.100 0.004 0.000 1.067 37 T CB -0.201 68.667 68.868 -0.001 0.000 0.948 37 T HN 0.450 nan 8.240 nan 0.000 0.496 38 A N 2.876 125.683 122.820 -0.023 0.000 1.873 38 A HA -0.212 4.108 4.320 0.000 0.000 0.218 38 A C 2.193 179.737 177.584 -0.066 0.000 1.193 38 A CA 1.931 53.937 52.037 -0.052 0.000 0.629 38 A CB -0.551 18.411 19.000 -0.063 0.000 0.826 38 A HN 0.735 nan 8.150 nan 0.000 0.447 39 E N -0.538 119.635 120.200 -0.044 0.000 2.358 39 E HA -0.032 4.318 4.350 0.000 0.000 0.195 39 E C 1.737 178.350 176.600 0.022 0.000 1.010 39 E CA 0.999 57.357 56.400 -0.070 0.000 0.856 39 E CB -0.272 29.437 29.700 0.015 0.000 0.795 39 E HN 0.443 nan 8.360 nan 0.000 0.504 40 S N 0.833 116.563 115.700 0.050 0.000 2.382 40 S HA -0.088 4.382 4.470 0.000 0.000 0.228 40 S C 1.754 176.385 174.600 0.051 0.000 1.027 40 S CA 0.944 59.190 58.200 0.077 0.000 0.991 40 S CB -0.100 63.127 63.200 0.044 0.000 0.823 40 S HN 0.188 nan 8.310 nan 0.000 0.469 41 I N 0.939 121.513 120.570 0.006 0.000 2.500 41 I HA -0.034 4.136 4.170 0.000 0.000 0.252 41 I C 2.071 178.176 176.117 -0.020 0.000 1.142 41 I CA 0.483 61.782 61.300 -0.002 0.000 1.451 41 I CB -0.661 37.330 38.000 -0.016 0.000 1.093 41 I HN 0.071 nan 8.210 nan 0.000 0.430 42 V N -0.094 119.769 119.914 -0.084 0.000 2.216 42 V HA -0.324 3.796 4.120 0.000 0.000 0.243 42 V C 2.274 178.272 176.094 -0.160 0.000 1.044 42 V CA 2.018 64.215 62.300 -0.172 0.000 0.995 42 V CB -1.057 30.543 31.823 -0.371 0.000 0.633 42 V HN 0.257 nan 8.190 nan 0.000 0.446 43 Y N 0.928 121.208 120.300 -0.034 0.000 2.315 43 Y HA -0.181 4.369 4.550 0.000 0.000 0.288 43 Y C 2.811 178.697 175.900 -0.024 0.000 1.154 43 Y CA 1.472 59.549 58.100 -0.039 0.000 1.229 43 Y CB -0.870 37.571 38.460 -0.033 0.000 0.980 43 Y HN 0.173 nan 8.280 nan 0.000 0.540 44 S N -0.692 115.082 115.700 0.122 0.000 2.453 44 S HA -0.070 4.400 4.470 0.000 0.000 0.231 44 S C 2.243 176.873 174.600 0.049 0.000 1.005 44 S CA 0.717 58.961 58.200 0.074 0.000 0.949 44 S CB -0.327 62.905 63.200 0.054 0.000 0.774 44 S HN 0.513 nan 8.310 nan 0.000 0.510 45 A N 1.065 123.906 122.820 0.036 0.000 1.930 45 A HA 0.145 4.465 4.320 0.000 0.000 0.215 45 A C 1.834 179.436 177.584 0.030 0.000 1.176 45 A CA 0.826 52.883 52.037 0.033 0.000 0.632 45 A CB -0.411 18.610 19.000 0.036 0.000 0.819 45 A HN 0.380 nan 8.150 nan 0.000 0.445 46 L N -0.178 121.056 121.223 0.019 0.000 2.217 46 L HA -0.051 4.289 4.340 0.000 0.000 0.211 46 L C 2.280 179.174 176.870 0.040 0.000 1.107 46 L CA 1.862 56.714 54.840 0.020 0.000 0.783 46 L CB -0.589 41.472 42.059 0.004 0.000 0.919 46 L HN 0.494 nan 8.230 nan 0.000 0.442 47 E N -0.676 119.555 120.200 0.051 0.000 2.046 47 E HA -0.192 4.158 4.350 0.000 0.000 0.190 47 E C 2.278 178.897 176.600 0.032 0.000 0.982 47 E CA 1.723 58.148 56.400 0.042 0.000 0.800 47 E CB -0.305 29.422 29.700 0.044 0.000 0.756 47 E HN 0.232 nan 8.360 nan 0.000 0.449 48 T N -0.593 113.980 114.554 0.032 0.000 3.055 48 T HA -0.027 4.323 4.350 0.000 0.000 0.265 48 T C 1.568 176.285 174.700 0.028 0.000 1.111 48 T CA 0.830 62.947 62.100 0.028 0.000 1.118 48 T CB -0.256 68.629 68.868 0.028 0.000 0.909 48 T HN 0.153 nan 8.240 nan 0.000 0.501 49 L N 1.058 122.300 121.223 0.032 0.000 2.109 49 L HA 0.391 4.731 4.340 0.000 0.000 0.207 49 L C 2.484 179.372 176.870 0.030 0.000 1.086 49 L CA 1.769 56.629 54.840 0.034 0.000 0.760 49 L CB -0.851 41.231 42.059 0.039 0.000 0.910 49 L HN 0.241 nan 8.230 nan 0.000 0.437 50 A N -1.405 121.432 122.820 0.028 0.000 2.072 50 A HA -0.132 4.188 4.320 0.000 0.000 0.216 50 A C 2.236 179.832 177.584 0.020 0.000 1.156 50 A CA 1.100 53.151 52.037 0.024 0.000 0.701 50 A CB -0.443 18.571 19.000 0.023 0.000 0.816 50 A HN 0.615 nan 8.150 nan 0.000 0.458 51 Q N -0.975 118.837 119.800 0.020 0.000 2.354 51 Q HA -0.007 4.333 4.340 0.000 0.000 0.203 51 Q C 2.146 178.155 176.000 0.016 0.000 0.933 51 Q CA 0.509 56.322 55.803 0.017 0.000 0.901 51 Q CB 0.034 28.782 28.738 0.016 0.000 1.007 51 Q HN 0.480 nan 8.270 nan 0.000 0.495 52 R N -0.347 120.164 120.500 0.019 0.000 2.206 52 R HA 0.187 4.527 4.340 0.000 0.000 0.198 52 R C -0.398 175.913 176.300 0.018 0.000 0.986 52 R CA 0.450 56.561 56.100 0.018 0.000 1.029 52 R CB 0.633 30.945 30.300 0.021 0.000 0.966 52 R HN 0.006 nan 8.270 nan 0.000 0.487 53 S N -1.209 114.502 115.700 0.019 0.000 2.521 53 S HA 0.463 4.933 4.470 0.000 0.000 0.295 53 S C -0.194 174.416 174.600 0.018 0.000 1.098 53 S CA -0.612 57.599 58.200 0.018 0.000 0.999 53 S CB 1.966 65.179 63.200 0.021 0.000 1.034 53 S HN 0.290 nan 8.310 nan 0.000 0.483 54 G N 2.844 111.653 108.800 0.015 0.000 3.401 54 G HA2 0.320 4.280 3.960 0.000 0.000 0.251 54 G HA3 0.320 4.280 3.960 0.000 0.000 0.251 54 G C -0.145 174.764 174.900 0.015 0.000 0.960 54 G CA -0.074 45.034 45.100 0.014 0.000 1.900 54 G HN 0.257 nan 8.290 nan 0.000 0.645 55 K N -0.215 120.195 120.400 0.018 0.000 2.536 55 K HA 0.359 4.679 4.320 0.000 0.000 0.269 55 K C -0.554 176.061 176.600 0.025 0.000 0.965 55 K CA -0.802 55.497 56.287 0.020 0.000 0.860 55 K CB 1.728 34.241 32.500 0.021 0.000 1.423 55 K HN 0.089 nan 8.250 nan 0.000 0.438 56 S N 1.673 117.388 115.700 0.026 0.000 2.549 56 S HA -0.031 4.439 4.470 0.000 0.000 0.286 56 S C 1.359 175.984 174.600 0.042 0.000 1.314 56 S CA -0.012 58.206 58.200 0.031 0.000 1.062 56 S CB 0.472 63.690 63.200 0.030 0.000 0.865 56 S HN 0.532 nan 8.310 nan 0.000 0.498 57 E N 4.821 125.045 120.200 0.041 0.000 2.160 57 E HA -0.198 4.152 4.350 0.000 0.000 0.195 57 E C 1.828 178.469 176.600 0.068 0.000 0.991 57 E CA 1.032 57.459 56.400 0.045 0.000 0.810 57 E CB -0.643 29.076 29.700 0.030 0.000 0.742 57 E HN 0.601 nan 8.360 nan 0.000 0.466 58 L N 1.428 122.692 121.223 0.068 0.000 1.988 58 L HA -0.122 4.218 4.340 0.000 0.000 0.207 58 L C 2.170 179.121 176.870 0.135 0.000 1.071 58 L CA 2.097 56.999 54.840 0.104 0.000 0.744 58 L CB -0.659 41.446 42.059 0.076 0.000 0.893 58 L HN -0.114 nan 8.230 nan 0.000 0.433 59 E N 0.180 120.429 120.200 0.080 0.000 2.085 59 E HA -0.144 4.206 4.350 0.000 0.000 0.194 59 E C 2.116 178.748 176.600 0.053 0.000 0.994 59 E CA 1.460 57.893 56.400 0.055 0.000 0.801 59 E CB -0.661 29.060 29.700 0.034 0.000 0.743 59 E HN 0.598 nan 8.360 nan 0.000 0.453 60 A N -0.555 122.306 122.820 0.068 0.000 2.216 60 A HA -0.074 4.247 4.320 0.000 0.000 0.214 60 A C 1.786 179.425 177.584 0.091 0.000 1.160 60 A CA 0.637 52.710 52.037 0.060 0.000 0.725 60 A CB -0.487 18.548 19.000 0.058 0.000 0.784 60 A HN 0.289 nan 8.150 nan 0.000 0.472 61 F N 0.473 120.385 119.950 -0.064 0.000 2.188 61 F HA 0.074 4.601 4.527 0.000 0.000 0.289 61 F C 2.059 177.781 175.800 -0.129 0.000 1.082 61 F CA 1.267 59.198 58.000 -0.116 0.000 1.282 61 F CB -0.120 38.807 39.000 -0.122 0.000 1.060 61 F HN 0.159 nan 8.300 nan 0.000 0.493 62 E N 0.384 120.468 120.200 -0.193 0.000 2.058 62 E HA -0.216 4.134 4.350 0.000 0.000 0.194 62 E C 2.482 178.934 176.600 -0.246 0.000 0.997 62 E CA 1.561 57.792 56.400 -0.282 0.000 0.801 62 E CB -1.363 28.279 29.700 -0.097 0.000 0.746 62 E HN 0.372 nan 8.360 nan 0.000 0.450 63 V N 1.305 121.135 119.914 -0.140 0.000 2.568 63 V HA -0.238 3.882 4.120 0.000 0.000 0.253 63 V C 2.144 178.161 176.094 -0.128 0.000 1.072 63 V CA 2.035 64.273 62.300 -0.103 0.000 1.084 63 V CB -0.505 31.286 31.823 -0.053 0.000 0.676 63 V HN 0.280 nan 8.190 nan 0.000 0.469 64 A N -0.514 122.196 122.820 -0.183 0.000 1.969 64 A HA -0.023 4.297 4.320 0.000 0.000 0.218 64 A C 1.988 179.449 177.584 -0.203 0.000 1.169 64 A CA 1.588 53.520 52.037 -0.175 0.000 0.635 64 A CB -0.318 18.567 19.000 -0.192 0.000 0.810 64 A HN 0.498 nan 8.150 nan 0.000 0.445 65 L N -0.523 120.515 121.223 -0.307 0.000 2.477 65 L HA 0.057 4.397 4.340 0.000 0.000 0.220 65 L C 2.011 178.793 176.870 -0.147 0.000 1.106 65 L CA 0.863 55.551 54.840 -0.254 0.000 0.851 65 L CB -1.149 40.681 42.059 -0.382 0.000 0.994 65 L HN 0.372 nan 8.230 nan 0.000 0.462 66 E N 0.344 120.464 120.200 -0.135 0.000 2.107 66 E HA -0.084 4.266 4.350 0.000 0.000 0.191 66 E C 1.452 178.023 176.600 -0.048 0.000 0.982 66 E CA 0.540 56.889 56.400 -0.084 0.000 0.809 66 E CB -0.034 29.619 29.700 -0.078 0.000 0.756 66 E HN 0.486 nan 8.360 nan 0.000 0.459 67 N N 0.704 119.379 118.700 -0.043 0.000 2.571 67 N HA -0.046 4.694 4.740 0.000 0.000 0.189 67 N C 0.129 175.647 175.510 0.013 0.000 1.154 67 N CA 0.305 53.345 53.050 -0.016 0.000 0.907 67 N CB 0.768 39.245 38.487 -0.017 0.000 0.977 67 N HN -0.059 nan 8.380 nan 0.000 0.449 68 V N 1.631 121.563 119.914 0.029 0.000 2.326 68 V HA 0.338 4.459 4.120 0.000 0.000 0.254 68 V C -0.168 176.009 176.094 0.138 0.000 1.022 68 V CA -0.401 61.969 62.300 0.116 0.000 1.074 68 V CB -0.023 31.901 31.823 0.168 0.000 1.305 68 V HN 0.037 nan 8.190 nan 0.000 0.506 69 R N 3.055 123.614 120.500 0.099 0.000 2.518 69 R HA 0.454 4.794 4.340 0.000 0.000 0.287 69 R C -2.840 173.497 176.300 0.061 0.000 1.135 69 R CA -1.156 54.986 56.100 0.071 0.000 0.967 69 R CB 2.895 33.195 30.300 0.001 0.000 1.212 69 R HN 0.329 nan 8.270 nan 0.000 0.422 70 P HA 0.103 nan 4.420 nan 0.000 0.274 70 P C 0.166 177.468 177.300 0.003 0.000 1.237 70 P CA -0.203 62.929 63.100 0.054 0.000 0.793 70 P CB 1.373 33.137 31.700 0.107 0.000 0.977 71 T N -2.205 112.335 114.554 -0.024 0.000 3.085 71 T HA 0.166 4.516 4.350 0.000 0.000 0.241 71 T C 0.596 175.280 174.700 -0.027 0.000 0.988 71 T CA 0.115 62.194 62.100 -0.034 0.000 1.117 71 T CB -0.252 68.582 68.868 -0.056 0.000 0.978 71 T HN 0.189 nan 8.240 nan 0.000 0.454 72 V N 2.027 121.928 119.914 -0.021 0.000 2.444 72 V HA 0.566 4.686 4.120 0.000 0.000 0.294 72 V C -0.770 175.325 176.094 0.001 0.000 1.022 72 V CA -1.040 61.254 62.300 -0.009 0.000 0.850 72 V CB 1.652 33.482 31.823 0.011 0.000 0.992 72 V HN 0.530 nan 8.190 nan 0.000 0.426 73 E N 3.494 123.683 120.200 -0.018 0.000 2.179 73 E HA 0.633 4.983 4.350 0.000 0.000 0.275 73 E C -1.415 175.172 176.600 -0.022 0.000 0.945 73 E CA -0.566 55.826 56.400 -0.013 0.000 0.792 73 E CB 2.129 31.810 29.700 -0.031 0.000 1.125 73 E HN 0.480 nan 8.360 nan 0.000 0.397 74 V N 4.841 124.758 119.914 0.005 0.000 2.439 74 V HA 0.334 4.454 4.120 0.000 0.000 0.282 74 V C 0.063 176.152 176.094 -0.008 0.000 1.039 74 V CA -0.603 61.706 62.300 0.015 0.000 0.913 74 V CB 1.309 33.164 31.823 0.053 0.000 0.983 74 V HN 0.590 nan 8.190 nan 0.000 0.460 75 K N 2.017 122.405 120.400 -0.020 0.000 2.267 75 K HA 0.552 4.872 4.320 0.000 0.000 0.246 75 K C -0.206 176.395 176.600 0.002 0.000 0.954 75 K CA -0.450 55.822 56.287 -0.026 0.000 0.824 75 K CB 2.172 34.627 32.500 -0.075 0.000 1.167 75 K HN 0.642 nan 8.250 nan 0.000 0.431 76 S N 1.207 116.906 115.700 -0.002 0.000 2.586 76 S HA 0.448 4.918 4.470 0.000 0.000 0.274 76 S C -0.486 174.114 174.600 -0.001 0.000 1.281 76 S CA -0.535 57.658 58.200 -0.011 0.000 1.035 76 S CB 0.552 63.739 63.200 -0.021 0.000 0.962 76 S HN 0.552 nan 8.310 nan 0.000 0.512 77 R N 2.717 123.205 120.500 -0.021 0.000 2.605 77 R HA 0.293 4.633 4.340 0.000 0.000 0.291 77 R C -1.128 175.140 176.300 -0.054 0.000 1.226 77 R CA -0.569 55.524 56.100 -0.011 0.000 0.981 77 R CB 0.438 30.748 30.300 0.016 0.000 1.215 77 R HN 0.579 nan 8.270 nan 0.000 0.428 78 R N 2.502 122.958 120.500 -0.074 0.000 4.886 78 R HA 0.092 4.432 4.340 0.000 0.000 0.181 78 R C -0.015 176.249 176.300 -0.060 0.000 1.989 78 R CA -0.060 55.968 56.100 -0.120 0.000 1.623 78 R CB -0.106 30.139 30.300 -0.090 0.000 1.383 78 R HN 0.245 nan 8.270 nan 0.000 0.847 79 V N 1.908 121.835 119.914 0.021 0.000 2.516 79 V HA -0.030 4.090 4.120 0.000 0.000 0.240 79 V C 1.827 177.980 176.094 0.098 0.000 1.084 79 V CA 1.243 63.601 62.300 0.098 0.000 1.254 79 V CB -1.029 30.925 31.823 0.219 0.000 1.224 79 V HN 0.964 nan 8.190 nan 0.000 0.480 80 G N 4.528 113.345 108.800 0.028 0.000 4.861 80 G HA2 -0.360 3.600 3.960 0.000 0.000 0.226 80 G HA3 -0.360 3.600 3.960 0.000 0.000 0.226 80 G C 1.025 175.933 174.900 0.012 0.000 1.350 80 G CA 0.801 45.916 45.100 0.025 0.000 1.018 80 G HN 1.025 nan 8.290 nan 0.000 0.712 81 G N -0.089 108.735 108.800 0.040 0.000 2.654 81 G HA2 0.390 4.350 3.960 0.000 0.000 0.215 81 G HA3 0.390 4.350 3.960 0.000 0.000 0.215 81 G C 0.952 175.781 174.900 -0.118 0.000 1.310 81 G CA 2.091 47.189 45.100 -0.003 0.000 0.866 81 G HN 1.608 nan 8.290 nan 0.000 0.558 82 S N -1.521 113.992 115.700 -0.313 0.000 2.810 82 S HA 0.534 5.004 4.470 0.000 0.000 0.315 82 S C -0.146 174.059 174.600 -0.659 0.000 1.138 82 S CA 0.124 58.075 58.200 -0.416 0.000 0.889 82 S CB 1.054 64.037 63.200 -0.362 0.000 1.236 82 S HN 0.743 nan 8.310 nan 0.000 0.548 83 T N 1.633 115.915 114.554 -0.454 0.000 2.799 83 T HA 0.431 4.781 4.350 0.000 0.000 0.296 83 T C -1.145 173.281 174.700 -0.456 0.000 0.947 83 T CA 0.133 62.020 62.100 -0.355 0.000 1.141 83 T CB -0.397 68.365 68.868 -0.176 0.000 0.891 83 T HN 0.398 nan 8.240 nan 0.000 0.533 84 Y N 1.794 121.998 120.300 -0.160 0.000 2.341 84 Y HA 0.359 4.909 4.550 0.000 0.000 0.338 84 Y C 0.411 176.129 175.900 -0.304 0.000 0.965 84 Y CA -1.346 56.567 58.100 -0.312 0.000 1.108 84 Y CB 1.680 39.857 38.460 -0.471 0.000 1.180 84 Y HN 0.518 nan 8.280 nan 0.000 0.458 85 Q N 3.328 123.060 119.800 -0.114 0.000 2.344 85 Q HA 0.278 4.618 4.340 0.000 0.000 0.253 85 Q C -0.783 175.186 176.000 -0.053 0.000 1.050 85 Q CA -0.268 55.514 55.803 -0.035 0.000 0.912 85 Q CB 1.083 29.863 28.738 0.071 0.000 1.258 85 Q HN 0.419 nan 8.270 nan 0.000 0.443 86 V N 5.993 125.903 119.914 -0.007 0.000 2.328 86 V HA 0.263 4.383 4.120 0.000 0.000 0.278 86 V C -2.121 174.050 176.094 0.129 0.000 1.021 86 V CA -2.031 60.322 62.300 0.089 0.000 0.838 86 V CB 1.432 33.312 31.823 0.096 0.000 0.999 86 V HN 0.516 nan 8.190 nan 0.000 0.447 87 P HA 0.195 nan 4.420 nan 0.000 0.265 87 P C -0.768 176.576 177.300 0.074 0.000 1.193 87 P CA 0.294 63.459 63.100 0.109 0.000 0.765 87 P CB 0.702 32.485 31.700 0.138 0.000 0.823 88 V N 2.452 122.353 119.914 -0.021 0.000 2.971 88 V HA 0.232 4.352 4.120 0.000 0.000 0.309 88 V C 0.107 176.139 176.094 -0.102 0.000 1.130 88 V CA -0.934 61.298 62.300 -0.113 0.000 0.964 88 V CB 2.013 33.605 31.823 -0.385 0.000 1.029 88 V HN 0.577 nan 8.190 nan 0.000 0.427 89 E N 2.685 122.833 120.200 -0.087 0.000 2.383 89 E HA 0.478 4.828 4.350 0.000 0.000 0.264 89 E C -0.945 175.599 176.600 -0.094 0.000 1.050 89 E CA -0.473 55.890 56.400 -0.062 0.000 0.896 89 E CB 1.394 31.076 29.700 -0.030 0.000 0.982 89 E HN 0.316 nan 8.360 nan 0.000 0.424 90 V N 2.744 122.619 119.914 -0.066 0.000 2.617 90 V HA 0.282 4.402 4.120 0.000 0.000 0.298 90 V C 0.495 176.555 176.094 -0.057 0.000 1.048 90 V CA -0.805 61.454 62.300 -0.069 0.000 0.964 90 V CB 1.314 33.108 31.823 -0.049 0.000 1.004 90 V HN 0.643 nan 8.190 nan 0.000 0.466 91 R N 4.641 125.105 120.500 -0.060 0.000 2.490 91 R HA 0.269 4.609 4.340 0.000 0.000 0.278 91 R C -1.762 174.511 176.300 -0.045 0.000 1.069 91 R CA -1.518 54.553 56.100 -0.047 0.000 1.080 91 R CB 0.655 30.927 30.300 -0.047 0.000 1.030 91 R HN 0.515 nan 8.270 nan 0.000 0.491 92 P HA -0.035 nan 4.420 nan 0.000 0.259 92 P C 0.389 177.664 177.300 -0.043 0.000 1.307 92 P CA 0.632 63.709 63.100 -0.039 0.000 0.768 92 P CB 0.290 31.972 31.700 -0.030 0.000 1.199 93 V N -0.628 119.259 119.914 -0.046 0.000 3.431 93 V HA 0.143 4.263 4.120 0.000 0.000 0.253 93 V C 2.624 178.680 176.094 -0.064 0.000 1.184 93 V CA 0.684 62.955 62.300 -0.047 0.000 1.104 93 V CB -0.579 31.221 31.823 -0.039 0.000 0.799 93 V HN 0.103 nan 8.190 nan 0.000 0.462 94 R N 1.022 121.478 120.500 -0.074 0.000 2.237 94 R HA 0.030 4.370 4.340 0.000 0.000 0.195 94 R C 2.467 178.687 176.300 -0.132 0.000 0.956 94 R CA 0.461 56.501 56.100 -0.100 0.000 1.029 94 R CB 0.090 30.336 30.300 -0.090 0.000 0.972 94 R HN 0.588 nan 8.270 nan 0.000 0.493 95 R N -0.014 120.424 120.500 -0.104 0.000 2.120 95 R HA -0.019 4.321 4.340 0.000 0.000 0.234 95 R C 1.243 177.465 176.300 -0.131 0.000 1.123 95 R CA 1.480 57.516 56.100 -0.108 0.000 0.975 95 R CB -0.516 29.745 30.300 -0.066 0.000 0.866 95 R HN 0.174 nan 8.270 nan 0.000 0.446 96 N N 1.419 120.054 118.700 -0.109 0.000 2.171 96 N HA -0.075 4.665 4.740 0.000 0.000 0.184 96 N C 1.916 177.352 175.510 -0.123 0.000 1.021 96 N CA 1.525 54.515 53.050 -0.101 0.000 0.854 96 N CB -0.244 38.202 38.487 -0.067 0.000 0.994 96 N HN 0.373 nan 8.380 nan 0.000 0.426 97 A N 1.954 124.688 122.820 -0.143 0.000 1.858 97 A HA -0.057 4.263 4.320 0.000 0.000 0.216 97 A C 2.438 179.845 177.584 -0.294 0.000 1.190 97 A CA 0.942 52.879 52.037 -0.166 0.000 0.617 97 A CB -0.830 18.079 19.000 -0.151 0.000 0.827 97 A HN 0.155 nan 8.150 nan 0.000 0.443 98 L N -0.721 120.232 121.223 -0.450 0.000 1.989 98 L HA -0.224 4.116 4.340 0.000 0.000 0.211 98 L C 3.153 179.529 176.870 -0.824 0.000 1.071 98 L CA 1.241 55.514 54.840 -0.944 0.000 0.749 98 L CB -0.784 40.579 42.059 -1.161 0.000 0.890 98 L HN 0.442 nan 8.230 nan 0.000 0.431 99 A N -0.016 122.568 122.820 -0.393 0.000 1.892 99 A HA -0.281 4.039 4.320 0.000 0.000 0.218 99 A C 2.304 179.855 177.584 -0.056 0.000 1.188 99 A CA 2.280 54.247 52.037 -0.118 0.000 0.631 99 A CB -0.587 18.359 19.000 -0.091 0.000 0.822 99 A HN 0.384 nan 8.150 nan 0.000 0.447 100 M N -1.734 117.826 119.600 -0.067 0.000 2.099 100 M HA -0.125 4.355 4.480 0.000 0.000 0.262 100 M C 2.438 178.803 176.300 0.109 0.000 1.067 100 M CA 1.928 57.290 55.300 0.103 0.000 1.124 100 M CB -0.302 32.373 32.600 0.124 0.000 1.353 100 M HN 0.481 nan 8.290 nan 0.000 0.410 101 R N -0.056 120.399 120.500 -0.076 0.000 2.073 101 R HA -0.169 4.171 4.340 0.000 0.000 0.234 101 R C 1.785 178.134 176.300 0.081 0.000 1.134 101 R CA 1.561 57.617 56.100 -0.074 0.000 0.952 101 R CB -0.096 30.063 30.300 -0.235 0.000 0.850 101 R HN 0.427 nan 8.270 nan 0.000 0.433 102 W N 0.368 121.696 121.300 0.047 0.000 2.699 102 W HA -0.032 4.628 4.660 0.000 0.000 0.249 102 W C 1.565 178.118 176.519 0.056 0.000 1.280 102 W CA -0.040 57.328 57.345 0.038 0.000 1.345 102 W CB -0.150 29.321 29.460 0.019 0.000 1.128 102 W HN 0.180 nan 8.180 nan 0.000 0.642 103 I N -0.964 119.778 120.570 0.286 0.000 2.585 103 I HA -0.123 4.047 4.170 0.000 0.000 0.254 103 I C 2.259 178.524 176.117 0.246 0.000 1.129 103 I CA 0.705 62.156 61.300 0.250 0.000 1.455 103 I CB -1.504 36.654 38.000 0.262 0.000 1.111 103 I HN -0.209 nan 8.210 nan 0.000 0.433 104 V N 1.197 121.246 119.914 0.225 0.000 2.453 104 V HA -0.175 3.945 4.120 0.000 0.000 0.247 104 V C 2.266 178.417 176.094 0.096 0.000 1.048 104 V CA 1.663 64.037 62.300 0.122 0.000 1.049 104 V CB -0.170 31.657 31.823 0.006 0.000 0.672 104 V HN 0.384 nan 8.190 nan 0.000 0.457 105 E N 0.351 120.623 120.200 0.120 0.000 2.107 105 E HA -0.097 4.253 4.350 0.000 0.000 0.191 105 E C 2.270 178.925 176.600 0.091 0.000 0.982 105 E CA 1.179 57.642 56.400 0.104 0.000 0.809 105 E CB -0.312 29.474 29.700 0.143 0.000 0.756 105 E HN 0.689 nan 8.360 nan 0.000 0.459 106 A N 1.594 124.480 122.820 0.110 0.000 1.898 106 A HA -0.036 4.284 4.320 0.000 0.000 0.216 106 A C 2.397 180.023 177.584 0.070 0.000 1.181 106 A CA 1.476 53.561 52.037 0.080 0.000 0.620 106 A CB -0.516 18.536 19.000 0.087 0.000 0.819 106 A HN 0.272 nan 8.150 nan 0.000 0.442 107 A N -0.145 122.727 122.820 0.087 0.000 1.969 107 A HA -0.110 4.210 4.320 0.000 0.000 0.218 107 A C 2.054 179.670 177.584 0.053 0.000 1.169 107 A CA 1.288 53.371 52.037 0.077 0.000 0.635 107 A CB -0.372 18.689 19.000 0.102 0.000 0.810 107 A HN 0.519 nan 8.150 nan 0.000 0.445 108 R N -1.221 119.309 120.500 0.049 0.000 2.325 108 R HA 0.067 4.407 4.340 0.000 0.000 0.214 108 R C 1.346 177.664 176.300 0.029 0.000 0.961 108 R CA 0.827 56.947 56.100 0.033 0.000 1.086 108 R CB 0.045 30.361 30.300 0.028 0.000 1.037 108 R HN 0.312 nan 8.270 nan 0.000 0.493 109 K N 0.458 120.877 120.400 0.032 0.000 2.391 109 K HA 0.130 4.450 4.320 0.000 0.000 0.197 109 K C 0.369 176.981 176.600 0.021 0.000 1.087 109 K CA 0.181 56.482 56.287 0.024 0.000 1.012 109 K CB 0.513 33.027 32.500 0.024 0.000 0.925 109 K HN -0.073 nan 8.250 nan 0.000 0.547 110 R N -1.315 119.200 120.500 0.025 0.000 2.995 110 R HA 0.185 4.525 4.340 0.000 0.000 0.287 110 R C 1.111 177.422 176.300 0.017 0.000 1.168 110 R CA 0.658 56.771 56.100 0.022 0.000 1.183 110 R CB -0.026 30.291 30.300 0.027 0.000 1.157 110 R HN 0.249 nan 8.270 nan 0.000 0.577 111 G N 0.014 108.824 108.800 0.016 0.000 2.833 111 G HA2 -0.068 3.892 3.960 0.000 0.000 0.214 111 G HA3 -0.068 3.892 3.960 0.000 0.000 0.214 111 G C -0.224 174.684 174.900 0.013 0.000 1.075 111 G CA -0.265 44.843 45.100 0.013 0.000 0.799 111 G HN 0.743 nan 8.290 nan 0.000 0.541 112 D N 1.266 121.675 120.400 0.015 0.000 2.472 112 D HA -0.030 4.610 4.640 0.000 0.000 0.237 112 D C 0.869 177.177 176.300 0.014 0.000 1.141 112 D CA 0.021 54.030 54.000 0.015 0.000 0.875 112 D CB 1.045 41.855 40.800 0.018 0.000 1.192 112 D HN 0.476 nan 8.370 nan 0.000 0.450 113 K N -0.059 120.348 120.400 0.012 0.000 2.522 113 K HA 0.044 4.364 4.320 0.000 0.000 0.194 113 K C 0.181 176.788 176.600 0.011 0.000 1.026 113 K CA -0.513 55.780 56.287 0.011 0.000 1.119 113 K CB 0.187 32.692 32.500 0.009 0.000 0.856 113 K HN 0.174 nan 8.250 nan 0.000 0.513 114 S N 1.045 116.754 115.700 0.014 0.000 2.669 114 S HA 0.256 4.726 4.470 0.000 0.000 0.315 114 S C 0.937 175.548 174.600 0.018 0.000 1.106 114 S CA -0.894 57.315 58.200 0.015 0.000 1.107 114 S CB 0.722 63.932 63.200 0.017 0.000 0.990 114 S HN 0.165 nan 8.310 nan 0.000 0.471 115 M N 3.508 123.117 119.600 0.015 0.000 2.080 115 M HA -0.088 4.392 4.480 0.000 0.000 0.260 115 M C 2.370 178.684 176.300 0.023 0.000 1.068 115 M CA 2.002 57.312 55.300 0.016 0.000 1.109 115 M CB -1.889 30.715 32.600 0.006 0.000 1.342 115 M HN 0.823 nan 8.290 nan 0.000 0.405 116 A N -0.412 122.421 122.820 0.021 0.000 2.070 116 A HA -0.119 4.201 4.320 0.000 0.000 0.220 116 A C 2.185 179.790 177.584 0.035 0.000 1.159 116 A CA 1.191 53.244 52.037 0.027 0.000 0.656 116 A CB -0.654 18.360 19.000 0.024 0.000 0.800 116 A HN 0.431 nan 8.150 nan 0.000 0.453 117 L N -0.886 120.356 121.223 0.032 0.000 2.298 117 L HA 0.133 4.473 4.340 0.000 0.000 0.209 117 L C 2.247 179.141 176.870 0.040 0.000 1.084 117 L CA 1.123 55.983 54.840 0.033 0.000 0.816 117 L CB -0.382 41.693 42.059 0.026 0.000 0.967 117 L HN 0.278 nan 8.230 nan 0.000 0.460 118 R N -0.771 119.753 120.500 0.040 0.000 2.120 118 R HA -0.128 4.212 4.340 0.000 0.000 0.234 118 R C 2.026 178.366 176.300 0.067 0.000 1.123 118 R CA 1.530 57.658 56.100 0.047 0.000 0.975 118 R CB -0.572 29.752 30.300 0.041 0.000 0.866 118 R HN 0.304 nan 8.270 nan 0.000 0.446 119 L N 0.664 121.935 121.223 0.079 0.000 2.068 119 L HA 0.056 4.397 4.340 0.000 0.000 0.204 119 L C 2.321 179.256 176.870 0.109 0.000 1.076 119 L CA 1.720 56.633 54.840 0.122 0.000 0.753 119 L CB -0.667 41.477 42.059 0.142 0.000 0.910 119 L HN 0.075 nan 8.230 nan 0.000 0.439 120 A N -0.148 122.719 122.820 0.079 0.000 1.892 120 A HA -0.285 4.035 4.320 0.000 0.000 0.218 120 A C 2.092 179.712 177.584 0.059 0.000 1.188 120 A CA 2.379 54.455 52.037 0.065 0.000 0.631 120 A CB -1.120 17.909 19.000 0.048 0.000 0.822 120 A HN 0.726 nan 8.150 nan 0.000 0.447 121 N N -1.080 117.651 118.700 0.052 0.000 2.171 121 N HA -0.153 4.587 4.740 0.000 0.000 0.184 121 N C 1.864 177.403 175.510 0.048 0.000 1.021 121 N CA 1.129 54.205 53.050 0.044 0.000 0.854 121 N CB -0.131 38.379 38.487 0.037 0.000 0.994 121 N HN 0.568 nan 8.380 nan 0.000 0.426 122 E N 1.814 122.052 120.200 0.063 0.000 2.051 122 E HA -0.085 4.265 4.350 0.000 0.000 0.192 122 E C 1.822 178.459 176.600 0.063 0.000 0.991 122 E CA 1.004 57.445 56.400 0.068 0.000 0.799 122 E CB -0.264 29.493 29.700 0.096 0.000 0.748 122 E HN 0.302 nan 8.360 nan 0.000 0.449 123 L N 0.047 121.315 121.223 0.075 0.000 2.265 123 L HA -0.110 4.230 4.340 0.000 0.000 0.215 123 L C 2.308 179.200 176.870 0.037 0.000 1.117 123 L CA 1.039 55.915 54.840 0.059 0.000 0.782 123 L CB -0.244 41.876 42.059 0.102 0.000 0.914 123 L HN 0.094 nan 8.230 nan 0.000 0.441 124 S N -0.683 115.041 115.700 0.040 0.000 2.371 124 S HA -0.103 4.368 4.470 0.000 0.000 0.221 124 S C 1.491 176.103 174.600 0.020 0.000 1.036 124 S CA 0.749 58.966 58.200 0.029 0.000 0.965 124 S CB -0.105 63.113 63.200 0.030 0.000 0.845 124 S HN 0.427 nan 8.310 nan 0.000 0.475 125 D N 2.119 122.533 120.400 0.023 0.000 2.218 125 D HA 0.007 4.647 4.640 0.000 0.000 0.204 125 D C 1.994 178.301 176.300 0.013 0.000 0.976 125 D CA 0.971 54.981 54.000 0.017 0.000 0.853 125 D CB -0.227 40.585 40.800 0.020 0.000 0.939 125 D HN 0.385 nan 8.370 nan 0.000 0.481 126 A N 1.092 123.921 122.820 0.014 0.000 2.019 126 A HA 0.003 4.323 4.320 0.000 0.000 0.219 126 A C 2.288 179.869 177.584 -0.006 0.000 1.164 126 A CA 1.744 53.784 52.037 0.006 0.000 0.644 126 A CB -0.285 18.715 19.000 0.000 0.000 0.805 126 A HN 0.245 nan 8.150 nan 0.000 0.449 127 A N -0.316 122.501 122.820 -0.005 0.000 1.975 127 A HA 0.008 4.328 4.320 0.000 0.000 0.215 127 A C 1.799 179.382 177.584 -0.003 0.000 1.170 127 A CA 1.137 53.169 52.037 -0.009 0.000 0.656 127 A CB -0.279 18.718 19.000 -0.005 0.000 0.821 127 A HN 0.586 nan 8.150 nan 0.000 0.449 128 E N -0.690 119.512 120.200 0.002 0.000 2.285 128 E HA -0.048 4.302 4.350 0.000 0.000 0.194 128 E C -0.161 176.440 176.600 0.002 0.000 0.997 128 E CA 0.185 56.587 56.400 0.003 0.000 0.845 128 E CB -0.117 29.586 29.700 0.006 0.000 0.782 128 E HN 0.627 nan 8.360 nan 0.000 0.491 129 N N 1.219 119.919 118.700 0.001 0.000 3.107 129 N HA -0.210 4.530 4.740 0.000 0.000 0.284 129 N C -1.631 173.878 175.510 -0.001 0.000 1.807 129 N CA 1.363 54.413 53.050 0.000 0.000 1.776 129 N CB -0.409 38.078 38.487 0.000 0.000 0.810 129 N HN 0.254 nan 8.380 nan 0.000 0.519 130 K N 1.465 121.863 120.400 -0.003 0.000 2.976 130 K HA 0.562 4.883 4.320 0.000 0.000 0.326 130 K C -0.115 176.479 176.600 -0.010 0.000 1.180 130 K CA -0.710 55.573 56.287 -0.007 0.000 0.936 130 K CB 0.380 32.878 32.500 -0.003 0.000 1.355 130 K HN 1.311 nan 8.250 nan 0.000 0.388 131 G N 0.558 109.347 108.800 -0.018 0.000 2.298 131 G HA2 -0.025 3.935 3.960 0.000 0.000 0.309 131 G HA3 -0.025 3.935 3.960 0.000 0.000 0.309 131 G C 0.304 175.178 174.900 -0.043 0.000 1.279 131 G CA -0.126 44.960 45.100 -0.024 0.000 1.042 131 G HN 0.617 nan 8.290 nan 0.000 0.480 132 T N 1.115 115.637 114.554 -0.054 0.000 2.777 132 T HA 0.149 4.499 4.350 0.000 0.000 0.266 132 T C 2.826 177.443 174.700 -0.138 0.000 1.040 132 T CA 2.821 64.870 62.100 -0.085 0.000 1.141 132 T CB -0.621 68.198 68.868 -0.082 0.000 0.868 132 T HN 1.490 nan 8.240 nan 0.000 0.444 133 A N 1.061 123.796 122.820 -0.142 0.000 1.940 133 A HA -0.083 4.237 4.320 0.000 0.000 0.219 133 A C 2.524 180.004 177.584 -0.173 0.000 1.176 133 A CA 1.466 53.374 52.037 -0.214 0.000 0.631 133 A CB -0.959 17.981 19.000 -0.101 0.000 0.814 133 A HN 0.386 nan 8.150 nan 0.000 0.446 134 V N 0.165 120.022 119.914 -0.095 0.000 2.591 134 V HA -0.157 3.963 4.120 0.000 0.000 0.249 134 V C 2.549 178.604 176.094 -0.066 0.000 1.053 134 V CA 1.896 64.160 62.300 -0.061 0.000 1.068 134 V CB -0.547 31.258 31.823 -0.031 0.000 0.689 134 V HN 0.526 nan 8.190 nan 0.000 0.462 135 K N 1.236 121.589 120.400 -0.078 0.000 2.057 135 K HA -0.192 4.128 4.320 0.000 0.000 0.207 135 K C 2.103 178.651 176.600 -0.086 0.000 1.049 135 K CA 1.694 57.939 56.287 -0.069 0.000 0.931 135 K CB -0.221 32.238 32.500 -0.069 0.000 0.714 135 K HN 0.440 nan 8.250 nan 0.000 0.440 136 K N 0.165 120.476 120.400 -0.147 0.000 2.097 136 K HA -0.125 4.196 4.320 0.000 0.000 0.206 136 K C 2.389 178.913 176.600 -0.128 0.000 1.049 136 K CA 1.107 57.287 56.287 -0.178 0.000 0.933 136 K CB -0.149 32.145 32.500 -0.344 0.000 0.717 136 K HN 0.127 nan 8.250 nan 0.000 0.442 137 R N 1.731 122.161 120.500 -0.117 0.000 2.081 137 R HA -0.165 4.176 4.340 0.000 0.000 0.235 137 R C 1.732 178.051 176.300 0.031 0.000 1.131 137 R CA 1.667 57.743 56.100 -0.041 0.000 0.960 137 R CB 0.060 30.344 30.300 -0.026 0.000 0.856 137 R HN 0.265 nan 8.270 nan 0.000 0.436 138 E N -0.030 120.185 120.200 0.026 0.000 2.072 138 E HA -0.194 4.156 4.350 0.000 0.000 0.190 138 E C 1.608 178.235 176.600 0.044 0.000 0.982 138 E CA 1.327 57.763 56.400 0.059 0.000 0.803 138 E CB -0.132 29.578 29.700 0.016 0.000 0.755 138 E HN 0.388 nan 8.360 nan 0.000 0.453 139 D N 0.457 120.861 120.400 0.007 0.000 2.123 139 D HA -0.156 4.484 4.640 0.000 0.000 0.196 139 D C 1.891 178.208 176.300 0.029 0.000 0.992 139 D CA 1.066 55.068 54.000 0.003 0.000 0.833 139 D CB 0.137 40.924 40.800 -0.022 0.000 0.954 139 D HN -0.049 nan 8.370 nan 0.000 0.455 140 V N -0.345 119.591 119.914 0.037 0.000 2.427 140 V HA -0.190 3.930 4.120 0.000 0.000 0.248 140 V C 2.305 178.471 176.094 0.120 0.000 1.051 140 V CA 1.984 64.319 62.300 0.059 0.000 1.048 140 V CB -0.763 31.086 31.823 0.044 0.000 0.666 140 V HN 0.433 nan 8.190 nan 0.000 0.456 141 H N 0.238 119.311 119.070 0.005 0.000 2.389 141 H HA -0.112 4.444 4.556 0.000 0.000 0.299 141 H C 2.632 177.969 175.328 0.014 0.000 1.081 141 H CA 1.371 57.426 56.048 0.011 0.000 1.345 141 H CB 0.246 30.011 29.762 0.005 0.000 1.393 141 H HN 0.294 nan 8.280 nan 0.000 0.520 142 R N -0.306 120.226 120.500 0.054 0.000 2.092 142 R HA -0.122 4.218 4.340 0.000 0.000 0.231 142 R C 2.370 178.686 176.300 0.026 0.000 1.119 142 R CA 1.286 57.370 56.100 -0.026 0.000 0.970 142 R CB -0.174 30.108 30.300 -0.030 0.000 0.864 142 R HN 0.316 nan 8.270 nan 0.000 0.440 143 M N 1.099 120.733 119.600 0.057 0.000 2.149 143 M HA -0.039 4.441 4.480 0.000 0.000 0.261 143 M C 0.656 177.011 176.300 0.091 0.000 1.064 143 M CA 1.080 56.421 55.300 0.068 0.000 1.102 143 M CB -0.197 32.443 32.600 0.067 0.000 1.369 143 M HN 0.053 nan 8.290 nan 0.000 0.408 144 A N -0.164 122.723 122.820 0.111 0.000 2.313 144 A HA 0.439 4.759 4.320 0.000 0.000 0.261 144 A C 0.883 178.532 177.584 0.107 0.000 1.090 144 A CA 0.103 52.217 52.037 0.128 0.000 0.807 144 A CB 0.226 19.320 19.000 0.158 0.000 1.055 144 A HN 0.595 nan 8.150 nan 0.000 0.492 145 E N -1.658 118.602 120.200 0.099 0.000 5.171 145 E HA -0.349 4.001 4.350 0.000 0.000 0.184 145 E C 1.361 177.983 176.600 0.038 0.000 1.101 145 E CA 2.152 58.589 56.400 0.063 0.000 2.026 145 E CB -2.058 27.671 29.700 0.049 0.000 1.810 145 E HN 1.240 nan 8.360 nan 0.000 0.414 146 A N 0.310 123.156 122.820 0.043 0.000 2.209 146 A HA -0.012 4.308 4.320 0.000 0.000 0.212 146 A C 1.036 178.650 177.584 0.049 0.000 1.158 146 A CA 1.503 53.560 52.037 0.034 0.000 0.742 146 A CB -0.202 18.821 19.000 0.038 0.000 0.790 146 A HN 0.300 nan 8.150 nan 0.000 0.472 147 N N -1.221 117.523 118.700 0.073 0.000 2.475 147 N HA 0.075 4.815 4.740 0.000 0.000 0.272 147 N C 0.393 175.937 175.510 0.057 0.000 1.482 147 N CA 0.039 53.142 53.050 0.089 0.000 0.863 147 N CB 0.501 39.161 38.487 0.287 0.000 1.400 147 N HN 0.562 nan 8.380 nan 0.000 0.489 148 K N -0.461 119.953 120.400 0.023 0.000 2.664 148 K HA 0.163 4.483 4.320 0.000 0.000 0.193 148 K C 1.149 177.738 176.600 -0.019 0.000 1.028 148 K CA 0.638 56.943 56.287 0.030 0.000 1.005 148 K CB 0.125 32.638 32.500 0.022 0.000 0.815 148 K HN 0.132 nan 8.250 nan 0.000 0.496 149 A N 1.418 124.154 122.820 -0.141 0.000 1.861 149 A HA 0.054 4.374 4.320 0.000 0.000 0.212 149 A C 1.258 178.812 177.584 -0.050 0.000 1.199 149 A CA 0.368 52.263 52.037 -0.236 0.000 0.613 149 A CB -0.512 18.180 19.000 -0.513 0.000 0.846 149 A HN 0.347 nan 8.150 nan 0.000 0.446 150 F N 0.950 121.019 119.950 0.199 0.000 2.788 150 F HA 0.164 4.691 4.527 0.000 0.000 0.300 150 F C 2.284 178.104 175.800 0.034 0.000 1.229 150 F CA -0.038 58.064 58.000 0.170 0.000 1.446 150 F CB -0.966 38.194 39.000 0.267 0.000 1.118 150 F HN 0.255 nan 8.300 nan 0.000 0.579 151 A N 0.492 123.439 122.820 0.211 0.000 1.978 151 A HA -0.231 4.089 4.320 0.000 0.000 0.220 151 A C 2.153 179.787 177.584 0.083 0.000 1.170 151 A CA 1.793 53.916 52.037 0.144 0.000 0.636 151 A CB -1.119 17.944 19.000 0.105 0.000 0.810 151 A HN 0.589 nan 8.150 nan 0.000 0.448 152 H N -2.612 116.380 119.070 -0.130 0.000 2.560 152 H HA -0.111 4.445 4.556 0.000 0.000 0.283 152 H C -0.068 175.168 175.328 -0.154 0.000 1.028 152 H CA 0.957 56.886 56.048 -0.199 0.000 1.221 152 H CB -0.681 28.878 29.762 -0.338 0.000 1.363 152 H HN 0.571 nan 8.280 nan 0.000 0.594 153 Y N 3.078 123.229 120.300 -0.248 0.000 2.867 153 Y HA 0.194 4.744 4.550 0.000 0.000 0.351 153 Y C 1.732 177.665 175.900 0.055 0.000 1.046 153 Y CA -0.958 57.053 58.100 -0.147 0.000 1.520 153 Y CB 0.053 38.398 38.460 -0.192 0.000 1.337 153 Y HN 0.177 nan 8.280 nan 0.000 0.525 154 R N -0.688 119.923 120.500 0.184 0.000 2.276 154 R HA -0.244 4.096 4.340 0.000 0.000 0.243 154 R C 0.475 176.967 176.300 0.321 0.000 1.161 154 R CA 1.056 57.278 56.100 0.202 0.000 1.007 154 R CB -0.682 29.700 30.300 0.136 0.000 0.867 154 R HN 0.581 nan 8.270 nan 0.000 0.472 155 W N 0.000 121.339 121.300 0.065 0.000 2.388 155 W HA 0.000 4.660 4.660 0.000 0.000 0.303 155 W CA 0.000 57.370 57.345 0.042 0.000 1.226 155 W CB 0.000 29.478 29.460 0.030 0.000 1.126 155 W HN 0.000 nan 8.180 nan 0.000 0.535