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 1ds6_1_B DATA FIRST_RESID 22 DATA SEQUENCE GNYKPPPQKS LKELQEMDKD DESLIKYKKT LLGDGPVVTD PKAPNVVVTR DATA SEQUENCE LTLVCESAPG PITMDLTGDL EALKKETIVL KEGSEYRVKI HFKVNRDIVS DATA SEQUENCE GLKYVQHTYR TGVKVDKATF MVGSYGPRPE EYEFLTPVEE APKGMLARGT DATA SEQUENCE YHNKSFFTDD DKQDHLSWEW NLSIKKEWG 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 22 G HA2 0.000 nan 3.960 nan 0.000 0.244 22 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 22 G C 0.000 174.936 174.900 0.060 0.000 0.946 22 G CA 0.000 45.130 45.100 0.049 0.000 0.502 23 N N -1.263 117.492 118.700 0.092 0.000 2.844 23 N HA 0.461 5.201 4.740 -0.000 0.000 0.347 23 N C 0.417 176.026 175.510 0.166 0.000 0.787 23 N CA 0.597 53.703 53.050 0.092 0.000 1.609 23 N CB 1.088 39.609 38.487 0.058 0.000 0.995 23 N HN 1.439 nan 8.380 nan 0.000 1.595 24 Y N 0.443 120.749 120.300 0.011 0.000 2.531 24 Y HA 0.179 4.729 4.550 0.000 0.000 0.024 24 Y C -0.215 175.692 175.900 0.012 0.000 1.726 24 Y CA 1.280 59.387 58.100 0.012 0.000 1.401 24 Y CB -0.802 37.666 38.460 0.014 0.000 2.048 24 Y HN 1.269 nan 8.280 nan 0.000 0.258 25 K N 5.518 125.406 120.400 -0.852 0.000 2.525 25 K HA 0.731 5.051 4.320 -0.000 0.000 0.254 25 K C -3.120 173.033 176.600 -0.744 0.000 0.934 25 K CA -1.246 54.709 56.287 -0.553 0.000 0.802 25 K CB 1.544 33.890 32.500 -0.257 0.000 1.295 25 K HN 0.418 nan 8.250 nan 0.000 0.433 26 P HA 0.182 nan 4.420 nan 0.000 0.264 26 P C -2.068 175.150 177.300 -0.138 0.000 1.193 26 P CA -0.535 62.464 63.100 -0.168 0.000 0.763 26 P CB 0.141 31.834 31.700 -0.011 0.000 0.810 27 P HA 0.238 nan 4.420 nan 0.000 0.272 27 P C -2.434 174.852 177.300 -0.023 0.000 1.240 27 P CA -1.126 61.943 63.100 -0.052 0.000 0.791 27 P CB -0.556 31.135 31.700 -0.014 0.000 0.978 28 P HA 0.131 nan 4.420 nan 0.000 0.269 28 P C -0.126 177.178 177.300 0.007 0.000 1.215 28 P CA 0.079 63.175 63.100 -0.005 0.000 0.780 28 P CB 0.306 32.003 31.700 -0.005 0.000 0.898 29 Q N 1.412 121.219 119.800 0.012 0.000 2.394 29 Q HA 0.337 4.677 4.340 -0.000 0.000 0.248 29 Q C -0.258 175.754 176.000 0.020 0.000 0.992 29 Q CA 0.190 56.004 55.803 0.020 0.000 0.888 29 Q CB 0.738 29.489 28.738 0.022 0.000 1.257 29 Q HN 0.298 nan 8.270 nan 0.000 0.462 30 K N 0.733 121.148 120.400 0.024 0.000 2.571 30 K HA 0.198 4.517 4.320 -0.000 0.000 0.252 30 K C -1.090 175.526 176.600 0.027 0.000 0.956 30 K CA -0.339 55.963 56.287 0.024 0.000 0.822 30 K CB 1.910 34.425 32.500 0.025 0.000 1.286 30 K HN 0.799 nan 8.250 nan 0.000 0.439 31 S N 2.127 117.843 115.700 0.025 0.000 2.600 31 S HA 0.211 4.681 4.470 -0.000 0.000 0.265 31 S C 1.392 176.008 174.600 0.026 0.000 1.325 31 S CA -0.667 57.548 58.200 0.026 0.000 1.002 31 S CB 0.569 63.783 63.200 0.023 0.000 0.921 31 S HN 0.611 nan 8.310 nan 0.000 0.554 32 L N 0.684 121.923 121.223 0.027 0.000 2.131 32 L HA -0.097 4.242 4.340 -0.000 0.000 0.210 32 L C 2.803 179.688 176.870 0.024 0.000 1.092 32 L CA 1.539 56.395 54.840 0.026 0.000 0.759 32 L CB -0.495 41.579 42.059 0.026 0.000 0.903 32 L HN 0.878 nan 8.230 nan 0.000 0.435 33 K N 0.669 121.083 120.400 0.022 0.000 2.026 33 K HA -0.219 4.101 4.320 -0.000 0.000 0.208 33 K C 1.837 178.450 176.600 0.021 0.000 1.048 33 K CA 1.643 57.942 56.287 0.021 0.000 0.929 33 K CB -0.002 32.509 32.500 0.019 0.000 0.713 33 K HN 0.333 nan 8.250 nan 0.000 0.439 34 E N 0.621 120.834 120.200 0.022 0.000 2.110 34 E HA -0.176 4.174 4.350 -0.000 0.000 0.193 34 E C 2.121 178.737 176.600 0.027 0.000 0.988 34 E CA 1.176 57.590 56.400 0.022 0.000 0.804 34 E CB -0.049 29.664 29.700 0.021 0.000 0.745 34 E HN 0.316 nan 8.360 nan 0.000 0.458 35 L N 0.787 122.028 121.223 0.029 0.000 2.056 35 L HA -0.195 4.145 4.340 -0.000 0.000 0.207 35 L C 2.553 179.446 176.870 0.039 0.000 1.078 35 L CA 0.847 55.709 54.840 0.037 0.000 0.749 35 L CB -0.265 41.816 42.059 0.036 0.000 0.901 35 L HN 0.119 nan 8.230 nan 0.000 0.433 36 Q N 0.044 119.863 119.800 0.032 0.000 2.172 36 Q HA -0.162 4.178 4.340 -0.000 0.000 0.200 36 Q C 1.881 177.899 176.000 0.029 0.000 0.964 36 Q CA 1.171 56.993 55.803 0.031 0.000 0.855 36 Q CB -0.051 28.702 28.738 0.025 0.000 0.918 36 Q HN 0.605 nan 8.270 nan 0.000 0.444 37 E N -0.041 120.174 120.200 0.026 0.000 2.358 37 E HA 0.036 4.386 4.350 -0.000 0.000 0.195 37 E C 0.330 176.944 176.600 0.023 0.000 1.010 37 E CA -0.053 56.360 56.400 0.022 0.000 0.856 37 E CB 0.140 29.851 29.700 0.019 0.000 0.795 37 E HN 0.291 nan 8.360 nan 0.000 0.504 38 M N 1.445 121.062 119.600 0.027 0.000 2.217 38 M HA 0.009 4.489 4.480 -0.000 0.000 0.354 38 M C -0.265 176.052 176.300 0.028 0.000 1.225 38 M CA 0.256 55.572 55.300 0.026 0.000 1.137 38 M CB 0.761 33.379 32.600 0.030 0.000 1.576 38 M HN -0.045 nan 8.290 nan 0.000 0.461 39 D N 1.820 122.233 120.400 0.021 0.000 2.686 39 D HA -0.177 4.463 4.640 -0.000 0.000 0.235 39 D C 0.785 177.098 176.300 0.022 0.000 1.160 39 D CA 0.941 54.952 54.000 0.018 0.000 0.645 39 D CB -0.631 40.180 40.800 0.018 0.000 1.039 39 D HN 0.762 nan 8.370 nan 0.000 0.423 40 K N -0.609 119.803 120.400 0.020 0.000 2.360 40 K HA -0.151 4.169 4.320 -0.000 0.000 0.201 40 K C 0.719 177.329 176.600 0.018 0.000 1.046 40 K CA 0.912 57.212 56.287 0.021 0.000 0.945 40 K CB 0.272 32.783 32.500 0.018 0.000 0.750 40 K HN 0.064 nan 8.250 nan 0.000 0.464 41 D N 1.109 121.518 120.400 0.014 0.000 2.369 41 D HA -0.015 4.625 4.640 -0.000 0.000 0.211 41 D C -0.293 176.013 176.300 0.011 0.000 1.077 41 D CA 0.263 54.270 54.000 0.012 0.000 0.842 41 D CB 0.130 40.935 40.800 0.009 0.000 0.947 41 D HN 0.210 nan 8.370 nan 0.000 0.509 42 D N 1.899 122.307 120.400 0.013 0.000 2.374 42 D HA -0.020 4.620 4.640 -0.000 0.000 0.240 42 D C 1.176 177.486 176.300 0.017 0.000 1.229 42 D CA -0.007 53.999 54.000 0.010 0.000 0.895 42 D CB 1.008 41.812 40.800 0.005 0.000 1.046 42 D HN -0.112 nan 8.370 nan 0.000 0.498 43 E N 1.662 121.870 120.200 0.014 0.000 2.097 43 E HA -0.188 4.161 4.350 -0.000 0.000 0.196 43 E C 1.866 178.482 176.600 0.026 0.000 1.000 43 E CA 1.099 57.510 56.400 0.019 0.000 0.804 43 E CB -0.113 29.596 29.700 0.013 0.000 0.740 43 E HN 0.595 nan 8.360 nan 0.000 0.454 44 S N 0.345 116.055 115.700 0.016 0.000 2.387 44 S HA -0.035 4.435 4.470 -0.000 0.000 0.226 44 S C 2.185 176.812 174.600 0.046 0.000 1.026 44 S CA 0.488 58.700 58.200 0.020 0.000 0.972 44 S CB -0.407 62.786 63.200 -0.012 0.000 0.814 44 S HN 0.178 nan 8.310 nan 0.000 0.477 45 L N 0.497 121.741 121.223 0.034 0.000 2.217 45 L HA 0.116 4.456 4.340 -0.000 0.000 0.211 45 L C 2.437 179.392 176.870 0.142 0.000 1.107 45 L CA 0.793 55.684 54.840 0.085 0.000 0.783 45 L CB -0.440 41.645 42.059 0.043 0.000 0.919 45 L HN 0.342 nan 8.230 nan 0.000 0.442 46 I N -0.265 120.358 120.570 0.088 0.000 2.252 46 I HA -0.275 3.895 4.170 -0.000 0.000 0.245 46 I C 2.451 178.617 176.117 0.082 0.000 1.102 46 I CA 1.310 62.654 61.300 0.073 0.000 1.385 46 I CB -0.177 37.851 38.000 0.046 0.000 1.064 46 I HN 0.194 nan 8.210 nan 0.000 0.414 47 K N -0.096 120.356 120.400 0.088 0.000 2.057 47 K HA -0.225 4.095 4.320 -0.000 0.000 0.206 47 K C 2.213 178.887 176.600 0.123 0.000 1.050 47 K CA 1.477 57.815 56.287 0.084 0.000 0.935 47 K CB -0.392 32.153 32.500 0.075 0.000 0.715 47 K HN 0.212 nan 8.250 nan 0.000 0.439 48 Y N 2.526 122.832 120.300 0.010 0.000 2.128 48 Y HA -0.260 4.290 4.550 -0.001 0.000 0.284 48 Y C 1.818 177.726 175.900 0.013 0.000 1.154 48 Y CA 1.661 59.767 58.100 0.011 0.000 1.149 48 Y CB -0.010 38.455 38.460 0.009 0.000 0.976 48 Y HN -0.099 nan 8.280 nan 0.000 0.505 49 K N 0.000 120.441 120.400 0.068 0.000 2.148 49 K HA -0.171 4.149 4.320 -0.000 0.000 0.204 49 K C 2.196 178.773 176.600 -0.038 0.000 1.050 49 K CA 1.427 57.696 56.287 -0.031 0.000 0.942 49 K CB -0.143 32.381 32.500 0.040 0.000 0.724 49 K HN 0.240 nan 8.250 nan 0.000 0.446 50 K N 0.546 120.945 120.400 -0.001 0.000 2.155 50 K HA -0.084 4.236 4.320 -0.000 0.000 0.203 50 K C 1.578 178.167 176.600 -0.017 0.000 1.052 50 K CA 1.418 57.704 56.287 -0.001 0.000 0.948 50 K CB 0.146 32.655 32.500 0.015 0.000 0.728 50 K HN -0.010 nan 8.250 nan 0.000 0.448 51 T N 1.364 115.899 114.554 -0.032 0.000 2.812 51 T HA -0.008 4.342 4.350 -0.000 0.000 0.264 51 T C 1.739 176.394 174.700 -0.074 0.000 1.042 51 T CA 0.943 63.019 62.100 -0.040 0.000 1.140 51 T CB 0.029 68.882 68.868 -0.025 0.000 0.870 51 T HN 0.132 nan 8.240 nan 0.000 0.445 52 L N -0.117 121.014 121.223 -0.153 0.000 2.127 52 L HA 0.206 4.546 4.340 -0.000 0.000 0.203 52 L C 2.119 178.947 176.870 -0.070 0.000 1.080 52 L CA 0.954 55.700 54.840 -0.157 0.000 0.768 52 L CB -0.198 41.671 42.059 -0.317 0.000 0.924 52 L HN 0.206 nan 8.230 nan 0.000 0.444 53 L N -1.197 119.989 121.223 -0.061 0.000 2.515 53 L HA 0.344 4.683 4.340 -0.000 0.000 0.223 53 L C 0.970 177.841 176.870 0.001 0.000 1.079 53 L CA 0.224 55.055 54.840 -0.014 0.000 0.857 53 L CB -0.111 41.939 42.059 -0.015 0.000 1.050 53 L HN 0.339 nan 8.230 nan 0.000 0.476 54 G N 1.412 110.207 108.800 -0.008 0.000 2.814 54 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.677 54 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.677 54 G C -1.341 173.560 174.900 0.002 0.000 1.429 54 G CA -0.188 44.911 45.100 -0.002 0.000 0.868 54 G HN 0.364 nan 8.290 nan 0.000 0.553 55 D N -0.724 119.677 120.400 0.002 0.000 2.592 55 D HA 0.930 5.570 4.640 -0.000 0.000 0.263 55 D C 0.863 177.164 176.300 0.002 0.000 1.132 55 D CA 0.687 54.690 54.000 0.004 0.000 0.996 55 D CB 1.110 41.914 40.800 0.007 0.000 1.442 55 D HN 2.309 nan 8.370 nan 0.000 0.486 56 G N -0.355 108.447 108.800 0.003 0.000 2.428 56 G HA2 0.072 4.032 3.960 -0.000 0.000 0.202 56 G HA3 0.072 4.032 3.960 -0.000 0.000 0.202 56 G C -2.339 172.562 174.900 0.001 0.000 1.247 56 G CA -0.495 44.605 45.100 0.001 0.000 1.020 56 G HN 0.831 nan 8.290 nan 0.000 0.529 57 P HA 0.367 nan 4.420 nan 0.000 0.263 57 P C 0.090 177.390 177.300 0.000 0.000 1.195 57 P CA -0.034 63.065 63.100 -0.001 0.000 0.762 57 P CB 0.850 32.547 31.700 -0.004 0.000 0.799 58 V N 5.078 124.994 119.914 0.003 0.000 2.364 58 V HA 0.009 4.129 4.120 -0.000 0.000 0.252 58 V C 0.742 176.838 176.094 0.004 0.000 1.075 58 V CA -0.155 62.149 62.300 0.006 0.000 1.033 58 V CB 0.394 32.223 31.823 0.009 0.000 1.116 58 V HN 0.300 nan 8.190 nan 0.000 0.488 59 V N 4.913 124.828 119.914 0.001 0.000 2.439 59 V HA 0.549 4.669 4.120 -0.000 0.000 0.282 59 V C 0.424 176.518 176.094 0.001 0.000 1.039 59 V CA -0.003 62.296 62.300 -0.003 0.000 0.913 59 V CB 1.724 33.541 31.823 -0.011 0.000 0.983 59 V HN 0.870 nan 8.190 nan 0.000 0.460 60 T N 2.751 117.306 114.554 0.001 0.000 2.900 60 T HA 0.336 4.686 4.350 -0.000 0.000 0.303 60 T C -1.255 173.446 174.700 0.001 0.000 1.142 60 T CA -0.495 61.608 62.100 0.005 0.000 1.007 60 T CB 1.915 70.789 68.868 0.011 0.000 1.156 60 T HN 0.766 nan 8.240 nan 0.000 0.490 61 D N 2.756 123.157 120.400 0.002 0.000 2.473 61 D HA 0.431 5.071 4.640 -0.000 0.000 0.226 61 D C -2.436 173.867 176.300 0.005 0.000 1.089 61 D CA -2.056 51.944 54.000 -0.000 0.000 0.883 61 D CB 0.826 41.623 40.800 -0.004 0.000 1.029 61 D HN 0.038 nan 8.370 nan 0.000 0.517 62 P HA 0.095 nan 4.420 nan 0.000 0.268 62 P C -0.688 176.617 177.300 0.008 0.000 1.208 62 P CA 0.027 63.131 63.100 0.008 0.000 0.777 62 P CB 0.314 32.018 31.700 0.006 0.000 0.875 63 K N -0.639 119.768 120.400 0.011 0.000 3.898 63 K HA 0.059 4.378 4.320 -0.000 0.000 0.282 63 K C -0.648 175.959 176.600 0.012 0.000 1.014 63 K CA 0.594 56.887 56.287 0.011 0.000 0.848 63 K CB -2.170 30.334 32.500 0.007 0.000 1.469 63 K HN 0.665 nan 8.250 nan 0.000 0.446 64 A N 0.248 123.078 122.820 0.018 0.000 2.572 64 A HA 0.553 4.872 4.320 -0.000 0.000 0.303 64 A C -2.831 174.771 177.584 0.031 0.000 1.059 64 A CA -1.314 50.735 52.037 0.020 0.000 0.788 64 A CB 0.988 19.996 19.000 0.013 0.000 1.282 64 A HN 0.005 nan 8.150 nan 0.000 0.397 65 P HA 0.214 nan 4.420 nan 0.000 0.274 65 P C 0.871 178.208 177.300 0.063 0.000 1.264 65 P CA -0.208 62.930 63.100 0.064 0.000 0.795 65 P CB 0.592 32.344 31.700 0.086 0.000 1.064 66 N N -0.879 117.872 118.700 0.086 0.000 2.270 66 N HA -0.102 4.638 4.740 -0.000 0.000 0.181 66 N C 1.133 176.650 175.510 0.011 0.000 1.016 66 N CA 1.219 54.306 53.050 0.062 0.000 0.870 66 N CB -0.318 38.220 38.487 0.084 0.000 0.979 66 N HN 0.052 nan 8.380 nan 0.000 0.431 67 V N -0.878 119.017 119.914 -0.032 0.000 2.627 67 V HA 0.134 4.253 4.120 -0.000 0.000 0.239 67 V C 0.354 176.414 176.094 -0.056 0.000 1.077 67 V CA 0.221 62.433 62.300 -0.146 0.000 1.103 67 V CB -0.182 31.303 31.823 -0.564 0.000 0.802 67 V HN 0.071 nan 8.190 nan 0.000 0.482 68 V N 1.842 121.743 119.914 -0.021 0.000 5.195 68 V HA -0.173 3.946 4.120 -0.000 0.000 0.361 68 V C -0.235 175.832 176.094 -0.045 0.000 0.690 68 V CA 0.119 62.409 62.300 -0.017 0.000 1.388 68 V CB -1.587 30.235 31.823 -0.001 0.000 1.652 68 V HN 0.259 nan 8.190 nan 0.000 0.461 69 V N 5.776 125.618 119.914 -0.120 0.000 2.385 69 V HA 0.304 4.424 4.120 -0.000 0.000 0.269 69 V C 1.489 177.509 176.094 -0.124 0.000 1.043 69 V CA 0.500 62.685 62.300 -0.192 0.000 0.906 69 V CB 1.296 32.798 31.823 -0.535 0.000 0.995 69 V HN 1.056 nan 8.190 nan 0.000 0.467 70 T N 2.681 117.201 114.554 -0.056 0.000 2.978 70 T HA 0.080 4.429 4.350 -0.000 0.000 0.262 70 T C 0.667 175.308 174.700 -0.098 0.000 1.063 70 T CA 0.370 62.427 62.100 -0.073 0.000 1.140 70 T CB 0.122 68.956 68.868 -0.055 0.000 0.886 70 T HN 0.726 nan 8.240 nan 0.000 0.470 71 R N -0.663 119.812 120.500 -0.042 0.000 2.634 71 R HA 0.639 4.979 4.340 -0.000 0.000 0.263 71 R C -2.284 174.059 176.300 0.072 0.000 1.060 71 R CA -1.054 55.018 56.100 -0.047 0.000 0.898 71 R CB 0.887 31.128 30.300 -0.099 0.000 1.253 71 R HN 0.212 nan 8.270 nan 0.000 0.461 72 L N 2.330 123.565 121.223 0.021 0.000 2.325 72 L HA 0.613 4.953 4.340 -0.000 0.000 0.281 72 L C -1.282 175.610 176.870 0.037 0.000 1.004 72 L CA -0.206 54.685 54.840 0.084 0.000 0.823 72 L CB 2.357 44.474 42.059 0.095 0.000 1.236 72 L HN 0.899 nan 8.230 nan 0.000 0.415 73 T N 5.318 119.920 114.554 0.080 0.000 2.885 73 T HA 0.525 4.875 4.350 -0.000 0.000 0.285 73 T C -0.417 174.311 174.700 0.046 0.000 1.019 73 T CA -0.470 61.660 62.100 0.050 0.000 1.010 73 T CB 1.669 70.587 68.868 0.082 0.000 1.022 73 T HN 0.400 nan 8.240 nan 0.000 0.466 74 L N 2.678 123.921 121.223 0.034 0.000 2.301 74 L HA 0.395 4.735 4.340 -0.000 0.000 0.278 74 L C -0.331 176.579 176.870 0.067 0.000 1.022 74 L CA -0.960 53.918 54.840 0.064 0.000 0.854 74 L CB 1.151 43.232 42.059 0.037 0.000 1.226 74 L HN 0.392 nan 8.230 nan 0.000 0.429 75 V N 2.358 122.318 119.914 0.078 0.000 2.403 75 V HA -0.009 4.111 4.120 -0.000 0.000 0.265 75 V C 0.153 176.300 176.094 0.088 0.000 1.034 75 V CA 0.126 62.457 62.300 0.051 0.000 1.036 75 V CB 0.221 32.057 31.823 0.022 0.000 1.032 75 V HN 0.785 nan 8.190 nan 0.000 0.478 76 C N 6.010 125.338 119.300 0.046 0.000 2.386 76 C HA 0.336 4.796 4.460 -0.000 0.000 0.318 76 C C 1.568 176.542 174.990 -0.026 0.000 1.128 76 C CA -0.906 58.151 59.018 0.065 0.000 1.438 76 C CB 0.831 28.619 27.740 0.080 0.000 1.987 76 C HN 0.948 nan 8.230 nan 0.000 0.426 77 E N 1.763 121.971 120.200 0.013 0.000 2.160 77 E HA -0.166 4.184 4.350 -0.000 0.000 0.195 77 E C 1.566 178.146 176.600 -0.034 0.000 0.991 77 E CA 2.026 58.418 56.400 -0.013 0.000 0.810 77 E CB -0.493 29.214 29.700 0.012 0.000 0.742 77 E HN 0.711 nan 8.360 nan 0.000 0.466 78 S N 0.386 116.094 115.700 0.012 0.000 2.501 78 S HA 0.363 4.832 4.470 -0.000 0.000 0.220 78 S C 1.162 175.616 174.600 -0.242 0.000 0.997 78 S CA 0.031 58.250 58.200 0.032 0.000 0.919 78 S CB -0.114 63.234 63.200 0.247 0.000 0.778 78 S HN 0.475 nan 8.310 nan 0.000 0.523 79 A N 3.618 126.083 122.820 -0.591 0.000 2.425 79 A HA 0.523 4.843 4.320 -0.000 0.000 0.249 79 A C -0.267 176.898 177.584 -0.700 0.000 1.084 79 A CA -1.278 49.958 52.037 -1.336 0.000 0.781 79 A CB 0.112 18.315 19.000 -1.328 0.000 1.019 79 A HN 0.356 nan 8.150 nan 0.000 0.490 80 P HA -0.027 nan 4.420 nan 0.000 0.205 80 P C 0.962 178.129 177.300 -0.221 0.000 1.203 80 P CA 1.486 64.407 63.100 -0.298 0.000 0.926 80 P CB -0.225 31.357 31.700 -0.197 0.000 0.767 81 G N 0.475 109.161 108.800 -0.190 0.000 2.522 81 G HA2 0.487 4.447 3.960 -0.000 0.000 0.304 81 G HA3 0.487 4.447 3.960 -0.000 0.000 0.304 81 G C -2.378 172.440 174.900 -0.136 0.000 1.210 81 G CA -1.120 43.905 45.100 -0.125 0.000 0.960 81 G HN 0.199 nan 8.290 nan 0.000 0.497 82 P HA 0.273 nan 4.420 nan 0.000 0.275 82 P C -0.357 176.914 177.300 -0.048 0.000 1.227 82 P CA 0.015 63.072 63.100 -0.071 0.000 0.781 82 P CB 1.162 32.832 31.700 -0.050 0.000 0.906 83 I N -0.545 120.004 120.570 -0.035 0.000 2.537 83 I HA 0.437 4.607 4.170 -0.000 0.000 0.276 83 I C -0.272 175.845 176.117 -0.000 0.000 1.063 83 I CA -0.479 60.822 61.300 0.002 0.000 1.144 83 I CB 1.400 39.419 38.000 0.033 0.000 1.252 83 I HN 0.187 nan 8.210 nan 0.000 0.480 84 T N 5.491 120.040 114.554 -0.008 0.000 2.864 84 T HA 0.731 5.081 4.350 -0.000 0.000 0.289 84 T C -0.923 173.755 174.700 -0.036 0.000 1.082 84 T CA -0.680 61.406 62.100 -0.024 0.000 1.009 84 T CB 2.196 71.046 68.868 -0.029 0.000 1.234 84 T HN 0.570 nan 8.240 nan 0.000 0.526 85 M N 3.033 122.594 119.600 -0.064 0.000 2.165 85 M HA 0.302 4.781 4.480 -0.000 0.000 0.283 85 M C -1.469 174.761 176.300 -0.117 0.000 0.978 85 M CA -0.862 54.387 55.300 -0.085 0.000 0.948 85 M CB 1.855 34.379 32.600 -0.127 0.000 1.599 85 M HN 0.547 nan 8.290 nan 0.000 0.450 86 D N 3.887 124.226 120.400 -0.101 0.000 2.336 86 D HA 0.207 4.847 4.640 -0.000 0.000 0.249 86 D C 0.485 176.690 176.300 -0.159 0.000 1.213 86 D CA -0.012 53.919 54.000 -0.116 0.000 0.870 86 D CB 0.883 41.634 40.800 -0.081 0.000 1.076 86 D HN 0.648 nan 8.370 nan 0.000 0.483 87 L N 2.883 123.976 121.223 -0.217 0.000 2.554 87 L HA -0.003 4.336 4.340 -0.000 0.000 0.226 87 L C 2.081 178.845 176.870 -0.177 0.000 1.137 87 L CA 0.697 55.359 54.840 -0.297 0.000 0.863 87 L CB -0.282 41.518 42.059 -0.431 0.000 0.985 87 L HN 0.464 nan 8.230 nan 0.000 0.451 88 T N -3.733 110.750 114.554 -0.119 0.000 3.065 88 T HA 0.156 4.506 4.350 -0.000 0.000 0.252 88 T C 1.131 175.800 174.700 -0.051 0.000 1.099 88 T CA 0.304 62.359 62.100 -0.074 0.000 1.063 88 T CB 0.090 68.919 68.868 -0.064 0.000 0.948 88 T HN 0.232 nan 8.240 nan 0.000 0.506 89 G N 0.879 109.646 108.800 -0.054 0.000 2.531 89 G HA2 0.349 4.309 3.960 -0.000 0.000 0.253 89 G HA3 0.349 4.309 3.960 -0.000 0.000 0.253 89 G C -0.850 174.046 174.900 -0.007 0.000 1.439 89 G CA -0.563 44.520 45.100 -0.028 0.000 1.056 89 G HN 0.292 nan 8.290 nan 0.000 0.555 90 D N 0.101 120.508 120.400 0.011 0.000 2.348 90 D HA 0.079 4.719 4.640 -0.000 0.000 0.259 90 D C 1.653 177.989 176.300 0.059 0.000 1.296 90 D CA -0.024 53.997 54.000 0.035 0.000 0.931 90 D CB 0.366 41.188 40.800 0.038 0.000 1.067 90 D HN 0.173 nan 8.370 nan 0.000 0.503 91 L N 2.989 124.257 121.223 0.075 0.000 2.217 91 L HA -0.068 4.272 4.340 -0.000 0.000 0.211 91 L C 1.972 178.942 176.870 0.168 0.000 1.107 91 L CA 0.581 55.502 54.840 0.134 0.000 0.783 91 L CB -0.151 42.000 42.059 0.153 0.000 0.919 91 L HN 0.360 nan 8.230 nan 0.000 0.442 92 E N 0.517 120.791 120.200 0.123 0.000 2.204 92 E HA -0.117 4.232 4.350 -0.000 0.000 0.194 92 E C 2.208 178.878 176.600 0.118 0.000 0.989 92 E CA 1.169 57.639 56.400 0.117 0.000 0.824 92 E CB -0.032 29.717 29.700 0.083 0.000 0.756 92 E HN 0.453 nan 8.360 nan 0.000 0.477 93 A N 0.814 123.700 122.820 0.110 0.000 1.935 93 A HA 0.012 4.332 4.320 -0.000 0.000 0.214 93 A C 2.307 179.978 177.584 0.145 0.000 1.178 93 A CA 0.400 52.500 52.037 0.105 0.000 0.640 93 A CB -0.461 18.587 19.000 0.080 0.000 0.825 93 A HN 0.150 nan 8.150 nan 0.000 0.447 94 L N -0.316 121.014 121.223 0.178 0.000 2.083 94 L HA -0.183 4.157 4.340 -0.000 0.000 0.209 94 L C 2.588 179.646 176.870 0.313 0.000 1.083 94 L CA 1.786 56.779 54.840 0.254 0.000 0.752 94 L CB -0.366 41.875 42.059 0.304 0.000 0.899 94 L HN 0.450 nan 8.230 nan 0.000 0.433 95 K N 0.763 121.332 120.400 0.282 0.000 2.147 95 K HA -0.239 4.081 4.320 -0.000 0.000 0.205 95 K C 2.111 178.855 176.600 0.240 0.000 1.049 95 K CA 1.492 57.945 56.287 0.277 0.000 0.936 95 K CB 0.085 32.720 32.500 0.225 0.000 0.722 95 K HN 0.150 nan 8.250 nan 0.000 0.446 96 K N 0.449 120.958 120.400 0.181 0.000 2.361 96 K HA 0.039 4.359 4.320 -0.000 0.000 0.194 96 K C -0.335 176.348 176.600 0.140 0.000 1.032 96 K CA 0.032 56.400 56.287 0.135 0.000 1.048 96 K CB 0.462 33.019 32.500 0.095 0.000 0.842 96 K HN 0.130 nan 8.250 nan 0.000 0.526 97 E N 0.464 120.767 120.200 0.172 0.000 2.314 97 E HA 0.126 4.476 4.350 -0.000 0.000 0.262 97 E C -0.915 175.803 176.600 0.196 0.000 1.093 97 E CA -0.230 56.270 56.400 0.166 0.000 0.908 97 E CB 1.638 31.435 29.700 0.162 0.000 1.091 97 E HN -0.057 nan 8.360 nan 0.000 0.425 98 T N 1.665 116.322 114.554 0.172 0.000 2.809 98 T HA 0.422 4.772 4.350 -0.000 0.000 0.284 98 T C -0.137 174.682 174.700 0.197 0.000 0.992 98 T CA -0.552 61.657 62.100 0.182 0.000 0.957 98 T CB 0.423 69.371 68.868 0.133 0.000 0.942 98 T HN 0.254 nan 8.240 nan 0.000 0.439 99 I N 3.155 123.879 120.570 0.258 0.000 2.331 99 I HA 0.334 4.504 4.170 -0.000 0.000 0.292 99 I C -0.147 176.103 176.117 0.223 0.000 0.998 99 I CA -0.884 60.566 61.300 0.252 0.000 1.267 99 I CB 1.408 39.608 38.000 0.333 0.000 1.386 99 I HN 0.267 nan 8.210 nan 0.000 0.476 100 V N 7.596 127.636 119.914 0.209 0.000 2.407 100 V HA 0.296 4.416 4.120 -0.000 0.000 0.278 100 V C -0.243 176.003 176.094 0.253 0.000 1.037 100 V CA -0.509 61.910 62.300 0.199 0.000 0.900 100 V CB 1.588 33.529 31.823 0.196 0.000 0.983 100 V HN 0.375 nan 8.190 nan 0.000 0.459 101 L N 5.583 126.871 121.223 0.107 0.000 2.349 101 L HA 0.516 4.855 4.340 -0.000 0.000 0.278 101 L C -0.129 176.556 176.870 -0.310 0.000 0.996 101 L CA -0.404 54.438 54.840 0.002 0.000 0.825 101 L CB 1.542 43.593 42.059 -0.012 0.000 1.243 101 L HN 0.648 nan 8.230 nan 0.000 0.412 102 K N 4.078 123.945 120.400 -0.889 0.000 2.368 102 K HA 0.160 4.480 4.320 -0.000 0.000 0.282 102 K C -0.169 176.186 176.600 -0.408 0.000 1.035 102 K CA -0.256 55.499 56.287 -0.888 0.000 0.973 102 K CB 0.533 32.036 32.500 -1.661 0.000 0.957 102 K HN 0.772 nan 8.250 nan 0.000 0.474 103 E N 3.169 123.217 120.200 -0.254 0.000 2.502 103 E HA 0.017 4.367 4.350 -0.000 0.000 0.261 103 E C 0.569 177.121 176.600 -0.080 0.000 0.974 103 E CA 0.303 56.631 56.400 -0.119 0.000 0.936 103 E CB 0.206 29.858 29.700 -0.079 0.000 0.926 103 E HN 0.846 nan 8.360 nan 0.000 0.459 104 G N 2.925 111.716 108.800 -0.015 0.000 2.166 104 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.260 104 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.260 104 G C 0.200 175.131 174.900 0.053 0.000 0.986 104 G CA 0.525 45.637 45.100 0.020 0.000 0.683 104 G HN 1.046 nan 8.290 nan 0.000 0.527 105 S N -0.487 115.258 115.700 0.076 0.000 2.562 105 S HA 0.629 5.099 4.470 -0.000 0.000 0.275 105 S C 0.065 174.818 174.600 0.256 0.000 1.281 105 S CA -0.630 57.667 58.200 0.160 0.000 1.045 105 S CB 2.061 65.390 63.200 0.214 0.000 0.962 105 S HN 0.403 nan 8.310 nan 0.000 0.503 106 E N 1.376 121.695 120.200 0.199 0.000 2.366 106 E HA 0.426 4.776 4.350 -0.000 0.000 0.266 106 E C -0.870 175.873 176.600 0.237 0.000 1.051 106 E CA -0.339 56.142 56.400 0.133 0.000 0.884 106 E CB 0.651 30.378 29.700 0.045 0.000 1.006 106 E HN 0.775 nan 8.360 nan 0.000 0.417 107 Y N -1.140 119.185 120.300 0.042 0.000 2.656 107 Y HA 0.591 5.142 4.550 0.001 0.000 0.334 107 Y C -1.252 174.640 175.900 -0.014 0.000 1.179 107 Y CA -1.354 56.767 58.100 0.035 0.000 1.050 107 Y CB 1.213 39.719 38.460 0.076 0.000 1.308 107 Y HN 0.294 nan 8.280 nan 0.000 0.456 108 R N 1.311 121.861 120.500 0.083 0.000 2.673 108 R HA 0.708 5.047 4.340 -0.000 0.000 0.281 108 R C -1.501 174.828 176.300 0.049 0.000 0.991 108 R CA -1.307 54.762 56.100 -0.052 0.000 0.896 108 R CB 3.045 33.282 30.300 -0.105 0.000 1.201 108 R HN 0.785 nan 8.270 nan 0.000 0.457 109 V N -0.607 119.280 119.914 -0.045 0.000 2.394 109 V HA 0.501 4.621 4.120 -0.000 0.000 0.282 109 V C -0.215 175.849 176.094 -0.050 0.000 1.031 109 V CA -0.686 61.606 62.300 -0.013 0.000 0.881 109 V CB 1.324 33.129 31.823 -0.032 0.000 0.982 109 V HN 0.698 nan 8.190 nan 0.000 0.451 110 K N 5.649 126.060 120.400 0.019 0.000 2.240 110 K HA 0.620 4.940 4.320 -0.000 0.000 0.271 110 K C -1.043 175.617 176.600 0.099 0.000 1.018 110 K CA -0.755 55.538 56.287 0.011 0.000 0.874 110 K CB 1.127 33.632 32.500 0.007 0.000 1.098 110 K HN 0.760 nan 8.250 nan 0.000 0.458 111 I N 4.061 124.708 120.570 0.129 0.000 2.441 111 I HA 0.269 4.439 4.170 -0.000 0.000 0.295 111 I C -0.533 175.615 176.117 0.051 0.000 0.994 111 I CA -0.794 60.644 61.300 0.229 0.000 1.144 111 I CB 1.268 39.517 38.000 0.416 0.000 1.314 111 I HN 0.697 nan 8.210 nan 0.000 0.445 112 H N 6.198 125.356 119.070 0.148 0.000 2.547 112 H HA 0.692 5.249 4.556 0.000 0.000 0.342 112 H C -0.717 174.654 175.328 0.071 0.000 1.048 112 H CA -0.335 55.727 56.048 0.023 0.000 1.204 112 H CB 1.641 31.380 29.762 -0.039 0.000 1.493 112 H HN 0.469 nan 8.280 nan 0.000 0.511 113 F N -0.855 119.066 119.950 -0.048 0.000 2.713 113 F HA 0.656 5.183 4.527 -0.001 0.000 0.311 113 F C -1.788 173.975 175.800 -0.061 0.000 1.141 113 F CA -1.270 56.652 58.000 -0.129 0.000 0.939 113 F CB 1.586 40.415 39.000 -0.285 0.000 1.325 113 F HN 0.151 nan 8.300 nan 0.000 0.453 114 K N 1.944 122.409 120.400 0.109 0.000 2.507 114 K HA 0.621 4.941 4.320 -0.000 0.000 0.252 114 K C -1.694 174.986 176.600 0.132 0.000 0.943 114 K CA -0.981 55.340 56.287 0.055 0.000 0.808 114 K CB 2.797 35.289 32.500 -0.014 0.000 1.142 114 K HN 0.556 nan 8.250 nan 0.000 0.426 115 V N 3.309 123.345 119.914 0.203 0.000 2.432 115 V HA 0.048 4.167 4.120 -0.000 0.000 0.275 115 V C 0.774 176.932 176.094 0.107 0.000 1.043 115 V CA -0.389 62.010 62.300 0.165 0.000 0.925 115 V CB 1.072 33.040 31.823 0.242 0.000 0.985 115 V HN 0.743 nan 8.190 nan 0.000 0.466 116 N N 4.261 123.001 118.700 0.067 0.000 2.335 116 N HA 0.100 4.839 4.740 -0.000 0.000 0.197 116 N C 1.648 177.187 175.510 0.047 0.000 1.045 116 N CA 1.286 54.365 53.050 0.048 0.000 0.928 116 N CB 0.262 38.770 38.487 0.036 0.000 1.118 116 N HN 0.593 nan 8.380 nan 0.000 0.471 117 R N -0.960 119.568 120.500 0.048 0.000 2.140 117 R HA 0.260 4.600 4.340 -0.000 0.000 0.200 117 R C -0.354 175.975 176.300 0.048 0.000 1.069 117 R CA 0.207 56.333 56.100 0.043 0.000 1.088 117 R CB 0.192 30.515 30.300 0.038 0.000 1.012 117 R HN 0.221 nan 8.270 nan 0.000 0.500 118 D N -0.055 120.377 120.400 0.054 0.000 2.442 118 D HA 0.324 4.964 4.640 -0.000 0.000 0.254 118 D C -0.243 176.093 176.300 0.061 0.000 1.069 118 D CA -0.577 53.455 54.000 0.054 0.000 1.017 118 D CB 1.303 42.136 40.800 0.055 0.000 1.172 118 D HN -0.112 nan 8.370 nan 0.000 0.561 119 I N 0.636 121.239 120.570 0.056 0.000 2.575 119 I HA 0.125 4.295 4.170 -0.000 0.000 0.285 119 I C -0.355 175.796 176.117 0.058 0.000 1.085 119 I CA -0.487 60.848 61.300 0.057 0.000 1.403 119 I CB 0.854 38.878 38.000 0.041 0.000 1.409 119 I HN -0.074 nan 8.210 nan 0.000 0.557 120 V N 5.306 125.255 119.914 0.058 0.000 2.350 120 V HA 0.204 4.324 4.120 -0.000 0.000 0.276 120 V C 0.124 176.248 176.094 0.050 0.000 1.028 120 V CA -0.422 61.904 62.300 0.044 0.000 0.860 120 V CB 1.121 32.936 31.823 -0.014 0.000 0.990 120 V HN 0.693 nan 8.190 nan 0.000 0.453 121 S N 3.594 119.330 115.700 0.060 0.000 2.422 121 S HA 0.554 5.024 4.470 -0.000 0.000 0.298 121 S C 0.962 175.598 174.600 0.060 0.000 1.118 121 S CA 0.262 58.495 58.200 0.054 0.000 1.083 121 S CB 1.023 64.263 63.200 0.066 0.000 0.971 121 S HN 1.487 nan 8.310 nan 0.000 0.478 122 G N 2.748 111.566 108.800 0.031 0.000 2.338 122 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.296 122 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.296 122 G C -0.088 174.823 174.900 0.018 0.000 1.040 122 G CA -0.130 44.981 45.100 0.018 0.000 1.004 122 G HN 0.690 nan 8.290 nan 0.000 0.509 123 L N 0.253 121.473 121.223 -0.004 0.000 2.525 123 L HA 0.569 4.908 4.340 -0.000 0.000 0.278 123 L C 0.643 177.485 176.870 -0.046 0.000 1.218 123 L CA 0.667 55.482 54.840 -0.043 0.000 0.878 123 L CB 0.374 42.292 42.059 -0.235 0.000 1.127 123 L HN 0.598 nan 8.230 nan 0.000 0.492 124 K N 3.780 124.192 120.400 0.020 0.000 2.536 124 K HA 0.348 4.668 4.320 -0.000 0.000 0.269 124 K C -1.746 174.786 176.600 -0.113 0.000 0.965 124 K CA -0.972 55.281 56.287 -0.057 0.000 0.860 124 K CB 1.219 33.668 32.500 -0.085 0.000 1.423 124 K HN 0.432 nan 8.250 nan 0.000 0.438 125 Y N 1.499 121.421 120.300 -0.629 0.000 2.330 125 Y HA 0.502 5.052 4.550 -0.001 0.000 0.336 125 Y C -1.320 174.051 175.900 -0.882 0.000 1.036 125 Y CA -0.513 56.954 58.100 -1.054 0.000 1.125 125 Y CB 1.524 38.983 38.460 -1.669 0.000 1.194 125 Y HN 0.399 nan 8.280 nan 0.000 0.469 126 V N 6.561 125.514 119.914 -1.602 0.000 2.656 126 V HA 0.436 4.556 4.120 -0.000 0.000 0.307 126 V C -0.986 174.110 176.094 -1.663 0.000 1.051 126 V CA -0.850 60.570 62.300 -1.466 0.000 0.893 126 V CB 1.757 32.559 31.823 -1.702 0.000 0.999 126 V HN 0.785 nan 8.190 nan 0.000 0.426 127 Q N 2.635 121.829 119.800 -1.009 0.000 2.305 127 Q HA 0.490 4.830 4.340 -0.000 0.000 0.271 127 Q C -1.838 174.027 176.000 -0.225 0.000 1.046 127 Q CA -0.734 54.677 55.803 -0.654 0.000 0.798 127 Q CB 1.760 30.302 28.738 -0.326 0.000 1.286 127 Q HN 0.841 nan 8.270 nan 0.000 0.435 128 H N 2.100 121.063 119.070 -0.178 0.000 2.587 128 H HA 0.366 4.922 4.556 -0.001 0.000 0.325 128 H C -0.869 174.441 175.328 -0.030 0.000 1.012 128 H CA -0.419 55.581 56.048 -0.080 0.000 1.213 128 H CB 1.766 31.573 29.762 0.074 0.000 1.431 128 H HN 0.478 nan 8.280 nan 0.000 0.492 129 T N 4.385 118.937 114.554 -0.003 0.000 2.799 129 T HA 0.395 4.745 4.350 -0.000 0.000 0.286 129 T C -0.355 174.342 174.700 -0.005 0.000 0.973 129 T CA -0.377 61.730 62.100 0.012 0.000 1.035 129 T CB 0.380 69.207 68.868 -0.068 0.000 0.932 129 T HN 0.284 nan 8.240 nan 0.000 0.469 130 Y N 1.335 121.667 120.300 0.053 0.000 2.524 130 Y HA 0.725 5.275 4.550 0.000 0.000 0.344 130 Y C 0.449 176.405 175.900 0.093 0.000 1.012 130 Y CA -1.433 56.714 58.100 0.079 0.000 1.068 130 Y CB 1.794 40.307 38.460 0.089 0.000 1.249 130 Y HN 0.456 nan 8.280 nan 0.000 0.468 131 R N 0.115 120.719 120.500 0.173 0.000 2.515 131 R HA 0.371 4.711 4.340 -0.000 0.000 0.278 131 R C -1.024 175.278 176.300 0.003 0.000 1.107 131 R CA -0.110 55.990 56.100 0.000 0.000 0.945 131 R CB 1.212 31.432 30.300 -0.133 0.000 1.219 131 R HN 0.798 nan 8.270 nan 0.000 0.434 132 T N 2.064 116.602 114.554 -0.027 0.000 4.331 132 T HA -0.190 4.160 4.350 -0.000 0.000 0.323 132 T C 0.911 175.619 174.700 0.013 0.000 0.836 132 T CA 1.476 63.562 62.100 -0.022 0.000 1.985 132 T CB -1.598 67.251 68.868 -0.032 0.000 1.919 132 T HN 1.278 nan 8.240 nan 0.000 0.905 133 G N -1.234 107.595 108.800 0.049 0.000 2.205 133 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.261 133 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.261 133 G C 0.328 175.352 174.900 0.207 0.000 0.980 133 G CA 0.247 45.395 45.100 0.079 0.000 0.632 133 G HN 2.096 nan 8.290 nan 0.000 0.533 134 V N -2.249 117.773 119.914 0.180 0.000 2.769 134 V HA 0.840 4.960 4.120 -0.000 0.000 0.312 134 V C 0.377 176.450 176.094 -0.036 0.000 1.058 134 V CA -1.083 61.291 62.300 0.123 0.000 0.952 134 V CB 1.847 33.684 31.823 0.025 0.000 1.019 134 V HN 0.425 nan 8.190 nan 0.000 0.445 135 K N 2.240 122.443 120.400 -0.328 0.000 2.378 135 K HA 0.398 4.718 4.320 -0.000 0.000 0.288 135 K C 0.547 176.956 176.600 -0.319 0.000 1.057 135 K CA 0.310 56.176 56.287 -0.703 0.000 0.971 135 K CB 1.179 33.223 32.500 -0.758 0.000 0.975 135 K HN 0.949 nan 8.250 nan 0.000 0.475 136 V N -0.116 119.659 119.914 -0.232 0.000 3.635 136 V HA 0.332 4.451 4.120 -0.000 0.000 0.266 136 V C -0.163 175.875 176.094 -0.092 0.000 1.316 136 V CA 0.244 62.484 62.300 -0.099 0.000 1.060 136 V CB 0.171 32.000 31.823 0.011 0.000 0.820 136 V HN 0.788 nan 8.190 nan 0.000 0.447 137 D N -0.323 119.998 120.400 -0.132 0.000 2.654 137 D HA 0.470 5.110 4.640 -0.000 0.000 0.231 137 D C -1.320 174.920 176.300 -0.101 0.000 1.239 137 D CA -0.457 53.483 54.000 -0.100 0.000 0.790 137 D CB 2.323 43.077 40.800 -0.076 0.000 1.480 137 D HN 0.257 nan 8.370 nan 0.000 0.442 138 K N 1.423 121.786 120.400 -0.063 0.000 2.422 138 K HA 0.896 5.215 4.320 -0.000 0.000 0.251 138 K C -1.958 174.639 176.600 -0.005 0.000 0.933 138 K CA -0.750 55.531 56.287 -0.009 0.000 0.798 138 K CB 1.811 34.290 32.500 -0.036 0.000 1.238 138 K HN 0.441 nan 8.250 nan 0.000 0.428 139 A N 1.418 124.232 122.820 -0.010 0.000 2.589 139 A HA 0.650 4.970 4.320 -0.000 0.000 0.296 139 A C -1.072 176.487 177.584 -0.042 0.000 1.062 139 A CA -0.581 51.465 52.037 0.016 0.000 0.686 139 A CB 1.646 20.697 19.000 0.086 0.000 1.282 139 A HN 0.784 nan 8.150 nan 0.000 0.404 140 T N -1.490 113.076 114.554 0.020 0.000 2.841 140 T HA 0.887 5.237 4.350 -0.000 0.000 0.296 140 T C -0.945 173.866 174.700 0.186 0.000 1.166 140 T CA -0.480 61.590 62.100 -0.049 0.000 1.007 140 T CB 1.471 70.257 68.868 -0.136 0.000 1.253 140 T HN 1.909 nan 8.240 nan 0.000 0.511 141 F N -0.057 119.959 119.950 0.109 0.000 2.622 141 F HA 0.724 5.251 4.527 -0.000 0.000 0.318 141 F C -1.051 174.799 175.800 0.083 0.000 1.135 141 F CA -1.671 56.405 58.000 0.128 0.000 1.015 141 F CB 1.325 40.446 39.000 0.202 0.000 1.275 141 F HN 0.777 nan 8.300 nan 0.000 0.457 142 M N 4.450 124.210 119.600 0.265 0.000 2.188 142 M HA 0.426 4.906 4.480 -0.000 0.000 0.354 142 M C -0.587 175.720 176.300 0.011 0.000 1.342 142 M CA 0.035 55.389 55.300 0.091 0.000 1.117 142 M CB 1.271 33.899 32.600 0.047 0.000 1.670 142 M HN 0.666 nan 8.290 nan 0.000 0.466 143 V N 4.151 123.941 119.914 -0.205 0.000 2.599 143 V HA 0.454 4.574 4.120 -0.000 0.000 0.245 143 V C 1.242 177.153 176.094 -0.304 0.000 1.046 143 V CA 1.235 63.114 62.300 -0.702 0.000 1.065 143 V CB -0.876 30.587 31.823 -0.600 0.000 0.703 143 V HN 1.138 nan 8.190 nan 0.000 0.464 144 G N -0.525 108.237 108.800 -0.064 0.000 2.343 144 G HA2 -0.011 3.949 3.960 -0.000 0.000 0.562 144 G HA3 -0.011 3.949 3.960 -0.000 0.000 0.562 144 G C -0.702 174.177 174.900 -0.035 0.000 1.269 144 G CA -0.238 44.838 45.100 -0.040 0.000 1.011 144 G HN 0.186 nan 8.290 nan 0.000 0.498 145 S N -0.095 115.441 115.700 -0.275 0.000 2.451 145 S HA 0.802 5.272 4.470 -0.000 0.000 0.301 145 S C -1.242 173.055 174.600 -0.505 0.000 1.116 145 S CA -0.275 57.804 58.200 -0.200 0.000 1.093 145 S CB 1.051 64.173 63.200 -0.131 0.000 1.017 145 S HN 0.548 nan 8.310 nan 0.000 0.482 146 Y N 0.154 120.367 120.300 -0.145 0.000 2.512 146 Y HA 0.633 5.183 4.550 -0.001 0.000 0.348 146 Y C 0.655 176.503 175.900 -0.086 0.000 0.990 146 Y CA -0.974 56.992 58.100 -0.224 0.000 1.033 146 Y CB 1.550 39.722 38.460 -0.481 0.000 1.259 146 Y HN 0.743 nan 8.280 nan 0.000 0.461 147 G N 1.966 110.846 108.800 0.132 0.000 2.425 147 G HA2 0.552 4.512 3.960 -0.000 0.000 0.302 147 G HA3 0.552 4.512 3.960 -0.000 0.000 0.302 147 G C -2.874 172.176 174.900 0.249 0.000 1.159 147 G CA -1.862 43.331 45.100 0.153 0.000 0.865 147 G HN 0.325 nan 8.290 nan 0.000 0.515 148 P HA 0.261 nan 4.420 nan 0.000 0.276 148 P C -0.590 176.779 177.300 0.116 0.000 1.230 148 P CA -0.058 63.131 63.100 0.148 0.000 0.776 148 P CB 1.091 32.844 31.700 0.088 0.000 0.888 149 R N 2.107 122.656 120.500 0.081 0.000 2.690 149 R HA 0.471 4.810 4.340 -0.000 0.000 0.269 149 R C -2.666 173.600 176.300 -0.058 0.000 1.037 149 R CA -1.527 54.568 56.100 -0.008 0.000 0.877 149 R CB -0.107 30.156 30.300 -0.061 0.000 1.255 149 R HN 0.001 nan 8.270 nan 0.000 0.467 150 P HA -0.163 nan 4.420 nan 0.000 0.214 150 P C -0.344 176.878 177.300 -0.129 0.000 1.162 150 P CA 0.931 63.983 63.100 -0.079 0.000 0.879 150 P CB 0.075 31.736 31.700 -0.065 0.000 0.786 151 E N 0.973 121.067 120.200 -0.178 0.000 2.413 151 E HA -0.033 4.317 4.350 -0.000 0.000 0.263 151 E C 0.107 176.493 176.600 -0.356 0.000 1.015 151 E CA -0.225 56.036 56.400 -0.232 0.000 0.916 151 E CB 0.362 29.920 29.700 -0.237 0.000 0.947 151 E HN 0.274 nan 8.360 nan 0.000 0.440 152 E N 2.801 122.823 120.200 -0.297 0.000 2.374 152 E HA 0.090 4.440 4.350 -0.000 0.000 0.260 152 E C -1.052 175.244 176.600 -0.507 0.000 1.101 152 E CA -0.341 55.852 56.400 -0.345 0.000 0.907 152 E CB 0.497 30.078 29.700 -0.197 0.000 1.014 152 E HN 0.368 nan 8.360 nan 0.000 0.427 153 Y N -0.215 119.698 120.300 -0.645 0.000 2.534 153 Y HA 0.384 4.934 4.550 -0.000 0.000 0.329 153 Y C 0.293 175.745 175.900 -0.747 0.000 1.154 153 Y CA -0.773 56.890 58.100 -0.727 0.000 1.192 153 Y CB 1.863 39.647 38.460 -1.127 0.000 1.275 153 Y HN 0.513 nan 8.280 nan 0.000 0.491 154 E N 1.195 121.263 120.200 -0.219 0.000 2.312 154 E HA 0.464 4.814 4.350 -0.000 0.000 0.267 154 E C -1.977 174.692 176.600 0.115 0.000 0.894 154 E CA -0.924 55.365 56.400 -0.185 0.000 0.773 154 E CB 2.989 32.559 29.700 -0.216 0.000 1.241 154 E HN 0.430 nan 8.360 nan 0.000 0.432 155 F N 2.302 122.241 119.950 -0.018 0.000 2.588 155 F HA 0.465 4.991 4.527 -0.001 0.000 0.314 155 F C -2.149 173.656 175.800 0.009 0.000 1.134 155 F CA -0.548 57.504 58.000 0.087 0.000 0.961 155 F CB 1.012 40.161 39.000 0.250 0.000 1.239 155 F HN 0.314 nan 8.300 nan 0.000 0.448 156 L N 5.066 125.777 121.223 -0.852 0.000 2.362 156 L HA 0.564 4.904 4.340 -0.000 0.000 0.275 156 L C -0.200 176.061 176.870 -1.015 0.000 0.998 156 L CA -0.741 53.688 54.840 -0.685 0.000 0.820 156 L CB 2.546 44.383 42.059 -0.370 0.000 1.270 156 L HN 0.810 nan 8.230 nan 0.000 0.415 157 T N 0.270 114.391 114.554 -0.722 0.000 2.899 157 T HA 0.504 4.854 4.350 -0.000 0.000 0.284 157 T C -2.472 172.014 174.700 -0.356 0.000 1.004 157 T CA -1.748 60.021 62.100 -0.551 0.000 1.043 157 T CB 1.099 69.636 68.868 -0.551 0.000 1.013 157 T HN 0.284 nan 8.240 nan 0.000 0.518 158 P HA 0.128 nan 4.420 nan 0.000 0.270 158 P C -0.049 177.121 177.300 -0.216 0.000 1.223 158 P CA -0.465 62.521 63.100 -0.189 0.000 0.785 158 P CB 0.308 31.933 31.700 -0.126 0.000 0.923 159 V N 1.857 121.659 119.914 -0.187 0.000 2.720 159 V HA -0.049 4.071 4.120 -0.000 0.000 0.307 159 V C 0.917 176.844 176.094 -0.279 0.000 1.071 159 V CA 1.111 63.278 62.300 -0.221 0.000 1.199 159 V CB -0.723 31.013 31.823 -0.144 0.000 0.900 159 V HN 0.596 nan 8.190 nan 0.000 0.494 160 E N 2.499 122.408 120.200 -0.483 0.000 2.359 160 E HA 0.547 4.897 4.350 -0.000 0.000 0.266 160 E C -0.736 175.552 176.600 -0.519 0.000 0.920 160 E CA -0.672 55.407 56.400 -0.534 0.000 0.788 160 E CB 2.021 31.283 29.700 -0.730 0.000 1.279 160 E HN 0.754 nan 8.360 nan 0.000 0.438 161 E N 0.724 120.809 120.200 -0.192 0.000 2.199 161 E HA 0.682 5.032 4.350 -0.000 0.000 0.269 161 E C -1.168 175.570 176.600 0.231 0.000 0.899 161 E CA -0.994 55.429 56.400 0.039 0.000 0.772 161 E CB 1.381 31.095 29.700 0.023 0.000 1.155 161 E HN 0.580 nan 8.360 nan 0.000 0.408 162 A N 4.646 127.671 122.820 0.341 0.000 2.366 162 A HA 0.398 4.718 4.320 -0.000 0.000 0.249 162 A C -2.313 175.328 177.584 0.095 0.000 1.084 162 A CA -1.058 51.118 52.037 0.232 0.000 0.794 162 A CB -0.105 18.957 19.000 0.103 0.000 1.034 162 A HN 0.476 nan 8.150 nan 0.000 0.491 163 P HA 0.264 nan 4.420 nan 0.000 0.269 163 P C -0.587 176.721 177.300 0.013 0.000 1.215 163 P CA 0.024 63.136 63.100 0.019 0.000 0.780 163 P CB 0.484 32.179 31.700 -0.009 0.000 0.898 164 K N 1.062 121.470 120.400 0.013 0.000 2.426 164 K HA 0.696 5.015 4.320 -0.000 0.000 0.251 164 K C -0.929 175.677 176.600 0.009 0.000 0.941 164 K CA -0.532 55.758 56.287 0.005 0.000 0.808 164 K CB 1.520 34.022 32.500 0.003 0.000 1.265 164 K HN 0.722 nan 8.250 nan 0.000 0.432 165 G N 2.322 111.125 108.800 0.005 0.000 2.525 165 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.685 165 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.685 165 G C 0.257 175.163 174.900 0.011 0.000 1.285 165 G CA -0.215 44.889 45.100 0.007 0.000 0.849 165 G HN 0.736 nan 8.290 nan 0.000 0.653 166 M N 0.440 120.044 119.600 0.006 0.000 2.460 166 M HA 0.191 4.671 4.480 -0.000 0.000 0.263 166 M C 2.080 178.386 176.300 0.010 0.000 1.071 166 M CA 1.436 56.738 55.300 0.004 0.000 1.096 166 M CB -0.212 32.387 32.600 -0.002 0.000 1.408 166 M HN 0.496 nan 8.290 nan 0.000 0.463 167 L N 1.183 122.416 121.223 0.017 0.000 2.179 167 L HA 0.172 4.512 4.340 -0.000 0.000 0.208 167 L C 2.583 179.484 176.870 0.051 0.000 1.096 167 L CA 1.692 56.546 54.840 0.023 0.000 0.779 167 L CB -0.497 41.574 42.059 0.021 0.000 0.922 167 L HN 0.372 nan 8.230 nan 0.000 0.443 168 A N -1.197 121.664 122.820 0.069 0.000 2.044 168 A HA 0.091 4.411 4.320 -0.000 0.000 0.213 168 A C 1.220 178.911 177.584 0.179 0.000 1.169 168 A CA -0.081 52.039 52.037 0.138 0.000 0.724 168 A CB -0.229 18.825 19.000 0.089 0.000 0.840 168 A HN 0.265 nan 8.150 nan 0.000 0.463 169 R N 0.281 120.833 120.500 0.088 0.000 2.484 169 R HA 0.393 4.733 4.340 -0.000 0.000 0.293 169 R C 0.357 176.675 176.300 0.029 0.000 1.023 169 R CA 0.900 57.040 56.100 0.067 0.000 1.037 169 R CB 0.025 30.335 30.300 0.017 0.000 0.951 169 R HN 0.526 nan 8.270 nan 0.000 0.418 170 G N 1.088 109.906 108.800 0.030 0.000 2.343 170 G HA2 -0.012 3.948 3.960 -0.000 0.000 0.289 170 G HA3 -0.012 3.948 3.960 -0.000 0.000 0.289 170 G C -1.315 173.510 174.900 -0.125 0.000 1.295 170 G CA -0.870 44.168 45.100 -0.103 0.000 0.869 170 G HN 0.367 nan 8.290 nan 0.000 0.522 171 T N 0.720 115.139 114.554 -0.225 0.000 2.795 171 T HA 0.659 5.009 4.350 -0.000 0.000 0.282 171 T C -1.194 173.315 174.700 -0.318 0.000 0.980 171 T CA 0.188 62.207 62.100 -0.135 0.000 1.012 171 T CB 0.822 69.655 68.868 -0.058 0.000 0.936 171 T HN 0.370 nan 8.240 nan 0.000 0.457 172 Y N 1.039 121.325 120.300 -0.023 0.000 2.485 172 Y HA 0.385 4.935 4.550 0.000 0.000 0.345 172 Y C 0.398 176.263 175.900 -0.057 0.000 0.998 172 Y CA -1.082 56.996 58.100 -0.035 0.000 1.059 172 Y CB 1.416 39.823 38.460 -0.088 0.000 1.234 172 Y HN 0.608 nan 8.280 nan 0.000 0.461 173 H N 3.992 123.085 119.070 0.038 0.000 2.504 173 H HA 0.384 4.940 4.556 -0.000 0.000 0.322 173 H C -1.248 174.001 175.328 -0.132 0.000 1.055 173 H CA -0.634 55.360 56.048 -0.090 0.000 1.231 173 H CB 0.739 30.448 29.762 -0.089 0.000 1.417 173 H HN 0.751 nan 8.280 nan 0.000 0.472 174 N N 4.432 122.598 118.700 -0.889 0.000 2.443 174 N HA 0.192 4.932 4.740 -0.000 0.000 0.295 174 N C -0.765 174.298 175.510 -0.744 0.000 1.076 174 N CA -0.515 52.035 53.050 -0.835 0.000 0.919 174 N CB 2.137 39.756 38.487 -1.447 0.000 1.176 174 N HN 0.525 nan 8.380 nan 0.000 0.487 175 K N 1.299 121.487 120.400 -0.353 0.000 2.464 175 K HA 0.367 4.687 4.320 -0.000 0.000 0.252 175 K C -0.745 175.671 176.600 -0.307 0.000 1.000 175 K CA -0.407 55.737 56.287 -0.239 0.000 0.951 175 K CB 1.213 33.711 32.500 -0.003 0.000 1.183 175 K HN 0.408 nan 8.250 nan 0.000 0.445 176 S N 2.445 117.853 115.700 -0.486 0.000 2.638 176 S HA 0.750 5.219 4.470 -0.000 0.000 0.298 176 S C -0.733 173.616 174.600 -0.417 0.000 1.111 176 S CA -0.777 56.973 58.200 -0.750 0.000 1.027 176 S CB 0.653 63.158 63.200 -1.159 0.000 1.064 176 S HN 0.525 nan 8.310 nan 0.000 0.525 177 F N -1.108 118.479 119.950 -0.606 0.000 2.703 177 F HA 0.706 5.234 4.527 0.001 0.000 0.308 177 F C -2.111 173.501 175.800 -0.312 0.000 1.126 177 F CA -1.541 56.333 58.000 -0.209 0.000 0.959 177 F CB 0.687 39.602 39.000 -0.142 0.000 1.297 177 F HN 0.398 nan 8.300 nan 0.000 0.441 178 F N 1.586 121.744 119.950 0.347 0.000 2.402 178 F HA 0.649 5.176 4.527 -0.000 0.000 0.355 178 F C 0.459 176.426 175.800 0.278 0.000 1.123 178 F CA -0.490 57.636 58.000 0.210 0.000 1.021 178 F CB 1.988 41.116 39.000 0.214 0.000 1.160 178 F HN 0.884 nan 8.300 nan 0.000 0.451 179 T N 1.536 116.302 114.554 0.353 0.000 2.724 179 T HA 0.634 4.984 4.350 -0.000 0.000 0.274 179 T C -1.417 173.437 174.700 0.258 0.000 0.984 179 T CA -0.405 61.867 62.100 0.286 0.000 1.024 179 T CB 1.399 70.424 68.868 0.263 0.000 1.320 179 T HN 0.677 nan 8.240 nan 0.000 0.555 180 D N -0.884 119.627 120.400 0.185 0.000 2.825 180 D HA 0.364 5.004 4.640 -0.000 0.000 0.327 180 D C 0.091 176.459 176.300 0.113 0.000 1.277 180 D CA -0.468 53.627 54.000 0.158 0.000 0.950 180 D CB -0.121 40.819 40.800 0.234 0.000 1.438 180 D HN 0.316 nan 8.370 nan 0.000 0.526 181 D N -0.660 119.805 120.400 0.108 0.000 2.221 181 D HA -0.085 4.554 4.640 -0.000 0.000 0.204 181 D C 0.367 176.722 176.300 0.092 0.000 0.982 181 D CA 1.029 55.096 54.000 0.112 0.000 0.857 181 D CB -0.038 40.842 40.800 0.133 0.000 0.934 181 D HN 0.371 nan 8.370 nan 0.000 0.475 182 D N 0.310 120.761 120.400 0.085 0.000 2.325 182 D HA 0.011 4.651 4.640 -0.000 0.000 0.225 182 D C 0.164 176.488 176.300 0.040 0.000 1.096 182 D CA 0.033 54.069 54.000 0.061 0.000 0.844 182 D CB 0.246 41.084 40.800 0.064 0.000 0.925 182 D HN 0.204 nan 8.370 nan 0.000 0.513 183 K N 0.603 121.031 120.400 0.046 0.000 3.096 183 K HA -0.231 4.089 4.320 -0.000 0.000 0.266 183 K C -0.384 176.200 176.600 -0.027 0.000 1.043 183 K CA 0.445 56.747 56.287 0.026 0.000 0.758 183 K CB -1.771 30.742 32.500 0.022 0.000 1.260 183 K HN 0.316 nan 8.250 nan 0.000 0.481 184 Q N 0.915 120.669 119.800 -0.076 0.000 2.314 184 Q HA 0.196 4.536 4.340 -0.000 0.000 0.259 184 Q C -0.686 175.065 176.000 -0.414 0.000 0.951 184 Q CA -0.722 54.947 55.803 -0.225 0.000 0.909 184 Q CB 1.426 30.019 28.738 -0.242 0.000 1.236 184 Q HN 0.142 nan 8.270 nan 0.000 0.444 185 D N 1.370 121.614 120.400 -0.260 0.000 2.346 185 D HA -0.014 4.626 4.640 -0.000 0.000 0.260 185 D C 0.402 176.586 176.300 -0.195 0.000 1.252 185 D CA 0.276 54.176 54.000 -0.166 0.000 0.895 185 D CB 0.599 41.334 40.800 -0.110 0.000 1.097 185 D HN 0.530 nan 8.370 nan 0.000 0.489 186 H N 3.177 122.344 119.070 0.163 0.000 2.547 186 H HA 0.255 4.811 4.556 -0.000 0.000 0.272 186 H C -0.035 175.401 175.328 0.180 0.000 0.971 186 H CA 0.083 56.215 56.048 0.140 0.000 1.245 186 H CB 0.664 30.492 29.762 0.110 0.000 1.440 186 H HN 0.308 nan 8.280 nan 0.000 0.540 187 L N -0.010 121.443 121.223 0.382 0.000 2.700 187 L HA 0.357 4.697 4.340 -0.000 0.000 0.255 187 L C -1.507 175.671 176.870 0.512 0.000 0.933 187 L CA -0.303 54.777 54.840 0.401 0.000 0.920 187 L CB 2.184 44.503 42.059 0.433 0.000 1.472 187 L HN -0.141 nan 8.230 nan 0.000 0.426 188 S N 2.861 118.842 115.700 0.468 0.000 2.548 188 S HA 0.878 5.348 4.470 -0.000 0.000 0.276 188 S C -1.717 173.229 174.600 0.577 0.000 1.129 188 S CA -0.384 58.095 58.200 0.465 0.000 0.931 188 S CB 1.413 64.727 63.200 0.190 0.000 1.068 188 S HN 0.868 nan 8.310 nan 0.000 0.480 189 W N 1.352 122.760 121.300 0.180 0.000 2.959 189 W HA 0.785 5.445 4.660 -0.000 0.000 0.358 189 W C -1.817 174.845 176.519 0.238 0.000 1.228 189 W CA -0.822 56.635 57.345 0.187 0.000 1.183 189 W CB 0.533 30.104 29.460 0.185 0.000 1.467 189 W HN 0.484 nan 8.180 nan 0.000 0.578 190 E N 1.566 121.905 120.200 0.231 0.000 2.312 190 E HA 0.535 4.885 4.350 -0.000 0.000 0.267 190 E C -1.030 175.767 176.600 0.327 0.000 0.894 190 E CA -0.913 55.520 56.400 0.054 0.000 0.773 190 E CB 2.272 31.999 29.700 0.045 0.000 1.241 190 E HN 0.515 nan 8.360 nan 0.000 0.432 191 W N 0.453 121.647 121.300 -0.176 0.000 2.989 191 W HA 0.444 5.103 4.660 -0.001 0.000 0.344 191 W C -1.527 174.966 176.519 -0.044 0.000 1.233 191 W CA -0.786 56.564 57.345 0.008 0.000 1.187 191 W CB 0.225 29.759 29.460 0.125 0.000 1.443 191 W HN 0.307 nan 8.180 nan 0.000 0.573 192 N N 1.302 120.102 118.700 0.166 0.000 2.319 192 N HA 0.654 5.394 4.740 -0.000 0.000 0.305 192 N C -1.647 173.923 175.510 0.100 0.000 1.103 192 N CA -0.624 52.450 53.050 0.040 0.000 0.815 192 N CB 2.907 41.485 38.487 0.152 0.000 1.288 192 N HN 0.426 nan 8.380 nan 0.000 0.493 193 L N 0.504 121.732 121.223 0.008 0.000 2.385 193 L HA 0.513 4.853 4.340 -0.000 0.000 0.273 193 L C -0.691 176.276 176.870 0.162 0.000 0.990 193 L CA -0.315 54.586 54.840 0.101 0.000 0.821 193 L CB 1.957 44.003 42.059 -0.022 0.000 1.279 193 L HN 0.476 nan 8.230 nan 0.000 0.412 194 S N 5.531 121.323 115.700 0.153 0.000 2.659 194 S HA 0.663 5.133 4.470 -0.000 0.000 0.312 194 S C -0.741 173.920 174.600 0.101 0.000 1.114 194 S CA -0.563 57.714 58.200 0.129 0.000 1.063 194 S CB 0.448 63.702 63.200 0.091 0.000 0.996 194 S HN 0.543 nan 8.310 nan 0.000 0.478 195 I N 5.560 126.200 120.570 0.116 0.000 2.304 195 I HA 0.399 4.569 4.170 -0.000 0.000 0.291 195 I C 0.128 176.245 176.117 0.001 0.000 1.018 195 I CA -0.367 60.959 61.300 0.044 0.000 1.260 195 I CB 0.990 39.041 38.000 0.084 0.000 1.390 195 I HN 0.489 nan 8.210 nan 0.000 0.475 196 K N 5.106 125.463 120.400 -0.071 0.000 2.352 196 K HA 0.474 4.794 4.320 -0.000 0.000 0.240 196 K C 0.326 176.845 176.600 -0.135 0.000 1.017 196 K CA -1.030 55.210 56.287 -0.078 0.000 0.851 196 K CB 2.026 34.492 32.500 -0.057 0.000 1.261 196 K HN 0.286 nan 8.250 nan 0.000 0.451 197 K N 0.877 121.218 120.400 -0.099 0.000 2.211 197 K HA -0.075 4.245 4.320 -0.000 0.000 0.203 197 K C -0.059 176.446 176.600 -0.159 0.000 1.050 197 K CA 1.452 57.675 56.287 -0.106 0.000 0.945 197 K CB 0.212 32.677 32.500 -0.058 0.000 0.732 197 K HN 0.442 nan 8.250 nan 0.000 0.451 198 E N -2.564 117.533 120.200 -0.171 0.000 2.433 198 E HA 0.083 4.433 4.350 -0.000 0.000 0.278 198 E C -0.553 175.940 176.600 -0.178 0.000 0.976 198 E CA -0.660 55.620 56.400 -0.199 0.000 0.793 198 E CB 0.833 30.505 29.700 -0.047 0.000 1.311 198 E HN 0.038 nan 8.360 nan 0.000 0.460 199 W N 1.392 122.708 121.300 0.027 0.000 2.374 199 W HA 0.044 4.703 4.660 -0.001 0.000 0.288 199 W C 1.210 177.745 176.519 0.027 0.000 1.218 199 W CA 1.194 58.556 57.345 0.028 0.000 1.245 199 W CB -0.057 29.418 29.460 0.025 0.000 1.126 199 W HN 0.797 nan 8.180 nan 0.000 0.545 200 G N 0.000 108.932 108.800 0.220 0.000 5.446 200 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 200 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 200 G CA 0.000 45.184 45.100 0.140 0.000 0.502 200 G HN 0.000 nan 8.290 nan 0.000 0.925