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 1qvg_1_X DATA FIRST_RESID 95 DATA SEQUENCE TELQARGLTE KTPDLSDEDA RLLTQRHRVG KPQFNRQDHH KKKRVSTSWR DATA SEQUENCE KPRGQLSKQR RGIKGKGDTV EAGFRSPTAV RGKHPSGFEE VRVHNVDDLE DATA SEQUENCE GVDGDTEAVR IASKVGARKR ERIEEEAEDA GIRVLNPTYV EV 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 95 T HA 0.000 nan 4.350 nan 0.000 0.228 95 T C 0.000 174.712 174.700 0.020 0.000 1.109 95 T CA 0.000 62.109 62.100 0.015 0.000 1.349 95 T CB 0.000 68.875 68.868 0.012 0.000 0.612 96 E N 1.269 121.483 120.200 0.025 0.000 2.392 96 E HA 0.731 5.081 4.350 0.000 0.000 0.269 96 E C -1.128 175.503 176.600 0.050 0.000 0.924 96 E CA -1.155 55.266 56.400 0.035 0.000 0.784 96 E CB 1.533 31.253 29.700 0.033 0.000 1.292 96 E HN 0.120 nan 8.360 nan 0.000 0.447 97 L N 1.666 122.936 121.223 0.078 0.000 2.349 97 L HA 0.279 4.619 4.340 0.000 0.000 0.275 97 L C -0.092 176.867 176.870 0.148 0.000 1.115 97 L CA -0.382 54.539 54.840 0.134 0.000 0.820 97 L CB 0.779 42.951 42.059 0.189 0.000 1.135 97 L HN 0.486 nan 8.230 nan 0.000 0.445 98 Q N 2.607 122.459 119.800 0.087 0.000 2.271 98 Q HA 0.472 4.812 4.340 0.000 0.000 0.268 98 Q C -0.838 174.986 176.000 -0.294 0.000 1.021 98 Q CA -0.607 55.175 55.803 -0.036 0.000 0.802 98 Q CB 2.490 31.205 28.738 -0.038 0.000 1.282 98 Q HN 0.724 nan 8.270 nan 0.000 0.431 99 A N 3.015 125.471 122.820 -0.607 0.000 2.401 99 A HA 0.420 4.740 4.320 0.000 0.000 0.259 99 A C 0.221 177.547 177.584 -0.430 0.000 1.103 99 A CA -0.214 51.220 52.037 -1.004 0.000 0.789 99 A CB 0.390 18.693 19.000 -1.162 0.000 1.035 99 A HN 0.622 nan 8.150 nan 0.000 0.491 100 R N 0.976 121.272 120.500 -0.339 0.000 2.679 100 R HA 0.467 4.807 4.340 0.000 0.000 0.269 100 R C 1.014 177.223 176.300 -0.152 0.000 1.076 100 R CA 0.955 56.945 56.100 -0.184 0.000 1.160 100 R CB 0.277 30.499 30.300 -0.131 0.000 1.054 100 R HN 1.567 nan 8.270 nan 0.000 0.507 101 G N 0.553 109.290 108.800 -0.105 0.000 2.741 101 G HA2 -0.268 3.692 3.960 0.000 0.000 0.222 101 G HA3 -0.268 3.692 3.960 0.000 0.000 0.222 101 G C -0.343 174.514 174.900 -0.072 0.000 1.364 101 G CA -0.771 44.278 45.100 -0.085 0.000 0.866 101 G HN 0.490 nan 8.290 nan 0.000 0.555 102 L N 1.365 122.551 121.223 -0.061 0.000 2.480 102 L HA 0.239 4.579 4.340 0.000 0.000 0.243 102 L C 2.061 178.915 176.870 -0.026 0.000 1.315 102 L CA 0.137 54.955 54.840 -0.037 0.000 1.231 102 L CB -0.323 41.719 42.059 -0.029 0.000 1.444 102 L HN 0.683 nan 8.230 nan 0.000 0.409 103 T N -0.716 113.820 114.554 -0.030 0.000 2.833 103 T HA -0.112 4.238 4.350 0.000 0.000 0.269 103 T C 1.632 176.350 174.700 0.031 0.000 1.054 103 T CA 1.264 63.360 62.100 -0.007 0.000 1.135 103 T CB 0.041 68.901 68.868 -0.012 0.000 0.869 103 T HN 0.444 nan 8.240 nan 0.000 0.466 104 E N 0.990 121.207 120.200 0.029 0.000 2.435 104 E HA 0.086 4.436 4.350 0.000 0.000 0.195 104 E C 0.880 177.519 176.600 0.065 0.000 1.029 104 E CA 0.095 56.520 56.400 0.042 0.000 0.865 104 E CB -0.035 29.680 29.700 0.026 0.000 0.833 104 E HN 0.477 nan 8.360 nan 0.000 0.510 105 K N 1.493 121.945 120.400 0.087 0.000 2.527 105 K HA -0.000 4.320 4.320 0.000 0.000 0.278 105 K C -0.520 176.219 176.600 0.232 0.000 0.981 105 K CA 0.709 57.085 56.287 0.147 0.000 1.009 105 K CB 0.448 33.044 32.500 0.159 0.000 0.895 105 K HN -0.204 nan 8.250 nan 0.000 0.493 106 T N 6.475 121.095 114.554 0.110 0.000 2.824 106 T HA 0.373 4.723 4.350 0.000 0.000 0.282 106 T C -2.488 172.020 174.700 -0.320 0.000 0.993 106 T CA -1.296 60.721 62.100 -0.138 0.000 0.967 106 T CB 1.723 70.525 68.868 -0.110 0.000 0.960 106 T HN 0.567 nan 8.240 nan 0.000 0.441 107 P HA 0.252 nan 4.420 nan 0.000 0.274 107 P C -1.209 175.916 177.300 -0.292 0.000 1.246 107 P CA -0.464 62.239 63.100 -0.663 0.000 0.795 107 P CB 0.746 31.799 31.700 -1.079 0.000 1.006 108 D N 1.270 121.588 120.400 -0.136 0.000 2.217 108 D HA 0.447 5.087 4.640 0.000 0.000 0.243 108 D C -0.632 175.624 176.300 -0.074 0.000 1.054 108 D CA -0.447 53.503 54.000 -0.084 0.000 0.838 108 D CB 1.326 42.105 40.800 -0.035 0.000 1.162 108 D HN 0.254 nan 8.370 nan 0.000 0.472 109 L N 1.092 122.273 121.223 -0.070 0.000 2.388 109 L HA 0.319 4.659 4.340 0.000 0.000 0.264 109 L C 0.769 177.618 176.870 -0.034 0.000 0.998 109 L CA -1.118 53.691 54.840 -0.052 0.000 0.817 109 L CB 2.144 44.164 42.059 -0.065 0.000 1.338 109 L HN 0.554 nan 8.230 nan 0.000 0.414 110 S N -0.618 115.068 115.700 -0.022 0.000 2.572 110 S HA -0.016 4.454 4.470 0.000 0.000 0.262 110 S C 0.578 175.168 174.600 -0.017 0.000 1.375 110 S CA -0.242 57.949 58.200 -0.016 0.000 0.996 110 S CB 0.567 63.762 63.200 -0.009 0.000 0.892 110 S HN 0.677 nan 8.310 nan 0.000 0.562 111 D N 0.579 120.970 120.400 -0.014 0.000 2.144 111 D HA -0.096 4.544 4.640 0.000 0.000 0.199 111 D C 1.803 178.096 176.300 -0.011 0.000 0.984 111 D CA 1.565 55.557 54.000 -0.014 0.000 0.834 111 D CB -0.244 40.550 40.800 -0.011 0.000 0.955 111 D HN 0.773 nan 8.370 nan 0.000 0.465 112 E N 1.336 121.530 120.200 -0.008 0.000 2.017 112 E HA -0.158 4.192 4.350 0.000 0.000 0.193 112 E C 1.486 178.083 176.600 -0.006 0.000 0.997 112 E CA 1.341 57.738 56.400 -0.006 0.000 0.804 112 E CB -0.139 29.559 29.700 -0.004 0.000 0.757 112 E HN 0.013 nan 8.360 nan 0.000 0.448 113 D N -0.010 120.386 120.400 -0.007 0.000 2.116 113 D HA -0.199 4.441 4.640 0.000 0.000 0.193 113 D C 1.744 178.037 176.300 -0.012 0.000 0.998 113 D CA 1.832 55.827 54.000 -0.008 0.000 0.836 113 D CB -0.599 40.195 40.800 -0.010 0.000 0.951 113 D HN 0.339 nan 8.370 nan 0.000 0.449 114 A N 0.386 123.194 122.820 -0.020 0.000 2.019 114 A HA -0.177 4.143 4.320 0.000 0.000 0.219 114 A C 2.141 179.716 177.584 -0.014 0.000 1.164 114 A CA 1.506 53.527 52.037 -0.026 0.000 0.644 114 A CB -0.419 18.561 19.000 -0.034 0.000 0.805 114 A HN 0.152 nan 8.150 nan 0.000 0.449 115 R N -0.209 120.286 120.500 -0.008 0.000 2.057 115 R HA 0.004 4.344 4.340 0.000 0.000 0.229 115 R C 1.917 178.220 176.300 0.006 0.000 1.136 115 R CA 1.350 57.449 56.100 -0.001 0.000 0.952 115 R CB -0.380 29.919 30.300 -0.002 0.000 0.848 115 R HN 0.492 nan 8.270 nan 0.000 0.430 116 L N 0.888 122.114 121.223 0.005 0.000 2.046 116 L HA -0.197 4.143 4.340 0.000 0.000 0.208 116 L C 2.586 179.468 176.870 0.019 0.000 1.077 116 L CA 0.877 55.724 54.840 0.011 0.000 0.747 116 L CB -0.571 41.493 42.059 0.009 0.000 0.896 116 L HN 0.293 nan 8.230 nan 0.000 0.432 117 L N -0.372 120.859 121.223 0.014 0.000 2.017 117 L HA -0.188 4.152 4.340 0.000 0.000 0.208 117 L C 2.474 179.368 176.870 0.039 0.000 1.073 117 L CA 1.940 56.792 54.840 0.020 0.000 0.745 117 L CB -0.553 41.504 42.059 -0.003 0.000 0.894 117 L HN 0.093 nan 8.230 nan 0.000 0.432 118 T N -0.940 113.631 114.554 0.027 0.000 2.881 118 T HA -0.219 4.131 4.350 0.000 0.000 0.270 118 T C 1.703 176.455 174.700 0.087 0.000 1.068 118 T CA 1.487 63.620 62.100 0.055 0.000 1.131 118 T CB -0.088 68.796 68.868 0.027 0.000 0.871 118 T HN 0.482 nan 8.240 nan 0.000 0.479 119 Q N 0.904 120.735 119.800 0.052 0.000 1.965 119 Q HA -0.101 4.239 4.340 0.000 0.000 0.200 119 Q C 2.532 178.560 176.000 0.047 0.000 0.981 119 Q CA 1.260 57.087 55.803 0.039 0.000 0.834 119 Q CB -0.102 28.649 28.738 0.021 0.000 0.900 119 Q HN 0.329 nan 8.270 nan 0.000 0.426 120 R N -0.327 120.205 120.500 0.052 0.000 2.134 120 R HA -0.261 4.079 4.340 0.000 0.000 0.248 120 R C 2.427 178.768 176.300 0.069 0.000 1.143 120 R CA 2.065 58.198 56.100 0.054 0.000 0.957 120 R CB -0.615 29.719 30.300 0.057 0.000 0.867 120 R HN 0.541 nan 8.270 nan 0.000 0.441 121 H N -0.068 119.001 119.070 -0.001 0.000 2.491 121 H HA -0.076 4.480 4.556 0.000 0.000 0.290 121 H C 2.007 177.332 175.328 -0.004 0.000 1.050 121 H CA 1.391 57.437 56.048 -0.005 0.000 1.309 121 H CB 0.122 29.880 29.762 -0.008 0.000 1.392 121 H HN 0.227 nan 8.280 nan 0.000 0.554 122 R N 0.267 120.730 120.500 -0.062 0.000 2.064 122 R HA -0.032 4.308 4.340 0.000 0.000 0.221 122 R C 2.321 178.563 176.300 -0.097 0.000 1.136 122 R CA 1.008 57.046 56.100 -0.104 0.000 0.980 122 R CB -0.157 30.141 30.300 -0.003 0.000 0.876 122 R HN 0.141 nan 8.270 nan 0.000 0.437 123 V N 0.853 120.739 119.914 -0.046 0.000 2.261 123 V HA -0.075 4.045 4.120 0.000 0.000 0.246 123 V C 1.503 177.575 176.094 -0.037 0.000 1.047 123 V CA 1.753 64.033 62.300 -0.033 0.000 1.015 123 V CB -1.109 30.707 31.823 -0.011 0.000 0.642 123 V HN 0.827 nan 8.190 nan 0.000 0.446 124 G N 0.770 109.550 108.800 -0.034 0.000 2.645 124 G HA2 -0.232 3.728 3.960 0.000 0.000 0.239 124 G HA3 -0.232 3.728 3.960 0.000 0.000 0.239 124 G C -0.299 174.615 174.900 0.023 0.000 1.331 124 G CA 0.284 45.367 45.100 -0.028 0.000 0.890 124 G HN 0.905 nan 8.290 nan 0.000 0.572 125 K N -0.929 119.478 120.400 0.012 0.000 2.579 125 K HA 0.708 5.028 4.320 0.000 0.000 0.284 125 K C -2.969 173.549 176.600 -0.135 0.000 0.990 125 K CA -1.337 54.974 56.287 0.040 0.000 0.880 125 K CB 1.988 34.577 32.500 0.147 0.000 1.488 125 K HN 0.656 nan 8.250 nan 0.000 0.425 126 P HA 0.132 nan 4.420 nan 0.000 0.276 126 P C 0.019 176.973 177.300 -0.577 0.000 1.252 126 P CA -0.340 62.398 63.100 -0.604 0.000 0.802 126 P CB 0.881 32.014 31.700 -0.944 0.000 1.035 127 Q N -0.292 119.296 119.800 -0.354 0.000 2.181 127 Q HA -0.082 4.258 4.340 0.000 0.000 0.205 127 Q C 0.057 176.003 176.000 -0.090 0.000 0.980 127 Q CA 0.690 56.395 55.803 -0.162 0.000 0.862 127 Q CB -0.526 28.168 28.738 -0.073 0.000 0.905 127 Q HN 0.445 nan 8.270 nan 0.000 0.429 128 F N 1.041 120.876 119.950 -0.191 0.000 2.943 128 F HA -0.238 4.290 4.527 0.000 0.000 0.258 128 F C -0.023 175.757 175.800 -0.035 0.000 0.995 128 F CA -0.435 57.365 58.000 -0.332 0.000 0.896 128 F CB -1.295 37.357 39.000 -0.579 0.000 0.821 128 F HN 0.161 nan 8.300 nan 0.000 0.828 129 N N 0.758 119.618 118.700 0.266 0.000 2.476 129 N HA 0.335 5.075 4.740 0.000 0.000 0.275 129 N C 0.313 176.132 175.510 0.516 0.000 1.190 129 N CA -0.755 52.457 53.050 0.270 0.000 0.977 129 N CB 0.821 39.318 38.487 0.016 0.000 1.200 129 N HN 0.308 nan 8.380 nan 0.000 0.515 130 R N 0.852 121.558 120.500 0.343 0.000 2.679 130 R HA -0.057 4.283 4.340 0.000 0.000 0.268 130 R C 0.336 176.776 176.300 0.233 0.000 1.044 130 R CA -0.176 56.037 56.100 0.190 0.000 1.105 130 R CB 0.423 30.746 30.300 0.039 0.000 0.989 130 R HN 0.565 nan 8.270 nan 0.000 0.447 131 Q N 3.639 123.472 119.800 0.055 0.000 2.274 131 Q HA -0.106 4.234 4.340 0.000 0.000 0.280 131 Q C -0.836 175.154 176.000 -0.018 0.000 1.047 131 Q CA 0.188 56.027 55.803 0.059 0.000 0.907 131 Q CB 0.658 29.388 28.738 -0.012 0.000 1.171 131 Q HN 0.705 nan 8.270 nan 0.000 0.381 132 D N 1.427 121.764 120.400 -0.105 0.000 3.041 132 D HA -0.226 4.414 4.640 0.000 0.000 0.220 132 D C 0.746 176.787 176.300 -0.431 0.000 1.157 132 D CA 1.402 55.160 54.000 -0.403 0.000 0.876 132 D CB -1.402 39.248 40.800 -0.249 0.000 1.107 132 D HN 0.961 nan 8.370 nan 0.000 0.422 133 H N -0.161 118.815 119.070 -0.157 0.000 2.491 133 H HA -0.105 4.451 4.556 0.000 0.000 0.290 133 H C 1.677 176.964 175.328 -0.068 0.000 1.050 133 H CA 1.795 57.800 56.048 -0.071 0.000 1.309 133 H CB -0.467 29.310 29.762 0.024 0.000 1.392 133 H HN 0.579 nan 8.280 nan 0.000 0.554 134 H N 0.080 118.707 119.070 -0.738 0.000 2.551 134 H HA 0.252 4.808 4.556 0.000 0.000 0.266 134 H C 1.554 176.778 175.328 -0.174 0.000 0.977 134 H CA 0.125 55.924 56.048 -0.414 0.000 1.163 134 H CB 0.070 29.561 29.762 -0.451 0.000 1.381 134 H HN 0.234 nan 8.280 nan 0.000 0.581 135 K N -0.613 119.509 120.400 -0.463 0.000 2.334 135 K HA 0.137 4.457 4.320 0.000 0.000 0.195 135 K C -0.075 176.451 176.600 -0.123 0.000 1.045 135 K CA 0.169 56.313 56.287 -0.238 0.000 1.004 135 K CB 0.589 32.913 32.500 -0.294 0.000 0.837 135 K HN -0.039 nan 8.250 nan 0.000 0.510 136 K N 0.773 121.105 120.400 -0.113 0.000 2.541 136 K HA 0.207 4.527 4.320 0.000 0.000 0.250 136 K C -0.098 176.491 176.600 -0.018 0.000 0.950 136 K CA -0.246 56.009 56.287 -0.054 0.000 0.805 136 K CB 1.357 33.822 32.500 -0.058 0.000 1.166 136 K HN -0.247 nan 8.250 nan 0.000 0.430 137 K N 1.711 122.109 120.400 -0.002 0.000 2.032 137 K HA -0.212 4.108 4.320 0.000 0.000 0.209 137 K C 1.428 178.038 176.600 0.017 0.000 1.048 137 K CA 1.956 58.253 56.287 0.017 0.000 0.927 137 K CB -0.005 32.504 32.500 0.014 0.000 0.712 137 K HN 0.563 nan 8.250 nan 0.000 0.441 138 R N 0.642 121.145 120.500 0.004 0.000 2.249 138 R HA -0.049 4.291 4.340 0.000 0.000 0.230 138 R C 0.295 176.597 176.300 0.005 0.000 1.121 138 R CA 0.721 56.822 56.100 0.002 0.000 0.997 138 R CB -0.390 29.907 30.300 -0.006 0.000 0.867 138 R HN -0.130 nan 8.270 nan 0.000 0.465 139 V N 3.094 123.013 119.914 0.008 0.000 2.348 139 V HA 0.129 4.249 4.120 0.000 0.000 0.270 139 V C 0.387 176.516 176.094 0.059 0.000 1.037 139 V CA -0.509 61.801 62.300 0.016 0.000 0.872 139 V CB 1.068 32.890 31.823 -0.002 0.000 1.002 139 V HN 0.465 nan 8.190 nan 0.000 0.464 140 S N 3.078 118.804 115.700 0.042 0.000 2.614 140 S HA 0.099 4.569 4.470 0.000 0.000 0.265 140 S C 1.358 175.980 174.600 0.036 0.000 1.303 140 S CA 0.392 58.617 58.200 0.042 0.000 1.000 140 S CB 1.328 64.538 63.200 0.017 0.000 0.935 140 S HN 0.697 nan 8.310 nan 0.000 0.551 141 T N 1.085 115.613 114.554 -0.042 0.000 2.915 141 T HA -0.022 4.328 4.350 0.000 0.000 0.269 141 T C 1.133 175.805 174.700 -0.047 0.000 1.071 141 T CA 1.221 63.202 62.100 -0.199 0.000 1.132 141 T CB -0.818 67.868 68.868 -0.304 0.000 0.878 141 T HN 0.883 nan 8.240 nan 0.000 0.479 142 S N 1.006 116.710 115.700 0.007 0.000 2.571 142 S HA -0.080 4.390 4.470 0.000 0.000 0.298 142 S C -0.166 174.511 174.600 0.127 0.000 1.280 142 S CA -0.486 57.754 58.200 0.066 0.000 1.052 142 S CB -0.089 63.137 63.200 0.043 0.000 0.799 142 S HN 0.531 nan 8.310 nan 0.000 0.501 143 W N 5.913 127.202 121.300 -0.018 0.000 2.287 143 W HA 0.432 5.092 4.660 0.000 0.000 0.313 143 W C -0.511 176.000 176.519 -0.013 0.000 1.267 143 W CA -0.760 56.580 57.345 -0.008 0.000 1.201 143 W CB 0.653 30.104 29.460 -0.014 0.000 1.196 143 W HN 0.623 nan 8.180 nan 0.000 0.536 144 R N 4.782 124.787 120.500 -0.826 0.000 2.628 144 R HA 0.195 4.535 4.340 0.000 0.000 0.288 144 R C -0.527 175.067 176.300 -1.177 0.000 0.980 144 R CA -1.109 54.566 56.100 -0.708 0.000 0.891 144 R CB 2.179 32.259 30.300 -0.366 0.000 1.188 144 R HN 0.550 nan 8.270 nan 0.000 0.450 145 K N 4.296 124.288 120.400 -0.679 0.000 2.416 145 K HA 0.130 4.450 4.320 0.000 0.000 0.283 145 K C -1.894 174.495 176.600 -0.351 0.000 1.037 145 K CA -1.028 55.001 56.287 -0.430 0.000 0.995 145 K CB 0.491 32.939 32.500 -0.086 0.000 0.938 145 K HN 0.227 nan 8.250 nan 0.000 0.475 146 P HA 0.041 nan 4.420 nan 0.000 0.271 146 P C -0.760 176.485 177.300 -0.093 0.000 1.226 146 P CA 0.047 63.039 63.100 -0.181 0.000 0.765 146 P CB 0.767 32.403 31.700 -0.107 0.000 0.835 147 R N 1.902 122.351 120.500 -0.085 0.000 2.404 147 R HA 0.166 4.506 4.340 0.000 0.000 0.237 147 R C 1.255 177.534 176.300 -0.034 0.000 0.907 147 R CA -0.209 55.861 56.100 -0.051 0.000 1.063 147 R CB 0.337 30.604 30.300 -0.054 0.000 1.134 147 R HN 0.505 nan 8.270 nan 0.000 0.529 148 G N 1.686 110.464 108.800 -0.037 0.000 2.305 148 G HA2 -0.095 3.865 3.960 0.000 0.000 0.243 148 G HA3 -0.095 3.865 3.960 0.000 0.000 0.243 148 G C 0.762 175.654 174.900 -0.013 0.000 1.288 148 G CA -0.292 44.792 45.100 -0.025 0.000 0.901 148 G HN 0.117 nan 8.290 nan 0.000 0.516 149 Q N 1.636 121.431 119.800 -0.009 0.000 2.234 149 Q HA -0.073 4.267 4.340 0.000 0.000 0.206 149 Q C 2.275 178.276 176.000 0.001 0.000 0.980 149 Q CA 1.065 56.867 55.803 -0.003 0.000 0.869 149 Q CB 0.000 28.736 28.738 -0.003 0.000 0.912 149 Q HN 0.721 nan 8.270 nan 0.000 0.436 150 L N -0.126 121.096 121.223 -0.002 0.000 2.616 150 L HA 0.162 4.502 4.340 0.000 0.000 0.229 150 L C 0.961 177.833 176.870 0.004 0.000 1.110 150 L CA -0.360 54.481 54.840 0.002 0.000 0.884 150 L CB 0.315 42.373 42.059 -0.001 0.000 1.115 150 L HN -0.110 nan 8.230 nan 0.000 0.481 151 S N 1.087 116.787 115.700 -0.000 0.000 2.784 151 S HA -0.086 4.384 4.470 0.000 0.000 0.322 151 S C 1.466 176.076 174.600 0.017 0.000 1.234 151 S CA -0.172 58.029 58.200 0.002 0.000 1.064 151 S CB 0.355 63.551 63.200 -0.006 0.000 0.787 151 S HN 0.165 nan 8.310 nan 0.000 0.506 152 K N 4.177 124.589 120.400 0.020 0.000 2.209 152 K HA -0.130 4.190 4.320 0.000 0.000 0.204 152 K C 1.995 178.624 176.600 0.048 0.000 1.048 152 K CA 1.313 57.619 56.287 0.031 0.000 0.940 152 K CB -0.291 32.227 32.500 0.030 0.000 0.729 152 K HN 0.806 nan 8.250 nan 0.000 0.451 153 Q N 0.837 120.670 119.800 0.056 0.000 2.062 153 Q HA -0.042 4.298 4.340 0.000 0.000 0.196 153 Q C 2.237 178.293 176.000 0.093 0.000 0.967 153 Q CA 0.711 56.568 55.803 0.089 0.000 0.832 153 Q CB 0.086 28.890 28.738 0.109 0.000 0.899 153 Q HN 0.116 nan 8.270 nan 0.000 0.442 154 R N 0.328 120.867 120.500 0.066 0.000 2.211 154 R HA -0.139 4.201 4.340 0.000 0.000 0.240 154 R C 1.542 177.880 176.300 0.063 0.000 1.144 154 R CA 1.328 57.466 56.100 0.063 0.000 0.992 154 R CB 0.081 30.399 30.300 0.030 0.000 0.869 154 R HN 0.202 nan 8.270 nan 0.000 0.462 155 R N -1.263 119.270 120.500 0.055 0.000 2.300 155 R HA 0.093 4.433 4.340 0.000 0.000 0.199 155 R C 0.689 177.023 176.300 0.058 0.000 0.920 155 R CA 0.548 56.677 56.100 0.049 0.000 1.046 155 R CB 0.588 30.910 30.300 0.036 0.000 0.984 155 R HN 0.381 nan 8.270 nan 0.000 0.493 156 G N 1.986 110.830 108.800 0.073 0.000 2.248 156 G HA2 -0.255 3.705 3.960 0.000 0.000 0.263 156 G HA3 -0.255 3.705 3.960 0.000 0.000 0.263 156 G C -0.055 174.884 174.900 0.065 0.000 1.082 156 G CA -0.329 44.820 45.100 0.081 0.000 0.863 156 G HN 0.225 nan 8.290 nan 0.000 0.495 157 I N 0.607 121.212 120.570 0.059 0.000 2.396 157 I HA 0.153 4.324 4.170 0.000 0.000 0.289 157 I C 1.202 177.348 176.117 0.049 0.000 1.056 157 I CA -0.462 60.867 61.300 0.047 0.000 1.365 157 I CB 0.990 39.014 38.000 0.040 0.000 1.407 157 I HN 0.247 nan 8.210 nan 0.000 0.509 158 K N 5.973 126.398 120.400 0.042 0.000 2.466 158 K HA 0.059 4.379 4.320 0.000 0.000 0.278 158 K C 0.906 177.526 176.600 0.033 0.000 1.048 158 K CA 1.125 57.435 56.287 0.038 0.000 1.088 158 K CB 0.088 32.606 32.500 0.029 0.000 0.884 158 K HN 0.960 nan 8.250 nan 0.000 0.478 159 G N 4.031 112.851 108.800 0.033 0.000 2.255 159 G HA2 -0.163 3.797 3.960 0.000 0.000 0.196 159 G HA3 -0.163 3.797 3.960 0.000 0.000 0.196 159 G C 0.579 175.502 174.900 0.038 0.000 0.998 159 G CA -0.201 44.915 45.100 0.026 0.000 0.656 159 G HN 0.583 nan 8.290 nan 0.000 0.490 160 K N 1.178 121.611 120.400 0.055 0.000 2.404 160 K HA 0.475 4.795 4.320 0.000 0.000 0.194 160 K C 1.138 177.798 176.600 0.100 0.000 1.023 160 K CA 0.924 57.256 56.287 0.076 0.000 1.094 160 K CB 0.491 33.036 32.500 0.076 0.000 0.841 160 K HN 1.706 nan 8.250 nan 0.000 0.523 161 G N 1.476 110.325 108.800 0.081 0.000 2.617 161 G HA2 -0.142 3.818 3.960 0.000 0.000 0.686 161 G HA3 -0.142 3.818 3.960 0.000 0.000 0.686 161 G C -1.445 173.509 174.900 0.090 0.000 1.214 161 G CA -0.966 44.181 45.100 0.077 0.000 0.796 161 G HN 0.033 nan 8.290 nan 0.000 0.654 162 D N 0.496 120.897 120.400 0.000 0.000 2.304 162 D HA 0.516 5.156 4.640 0.000 0.000 0.250 162 D C 0.591 176.980 176.300 0.149 0.000 1.107 162 D CA 0.508 54.526 54.000 0.031 0.000 0.885 162 D CB 1.408 42.093 40.800 -0.191 0.000 1.192 162 D HN 0.329 nan 8.370 nan 0.000 0.436 163 T N 1.206 115.894 114.554 0.223 0.000 2.845 163 T HA 0.178 4.528 4.350 0.000 0.000 0.288 163 T C 0.319 175.022 174.700 0.005 0.000 0.980 163 T CA -0.557 61.686 62.100 0.239 0.000 1.071 163 T CB 1.058 70.088 68.868 0.270 0.000 0.941 163 T HN -0.006 nan 8.240 nan 0.000 0.487 164 V N 5.496 125.177 119.914 -0.389 0.000 2.475 164 V HA 0.108 4.228 4.120 0.000 0.000 0.292 164 V C 0.504 176.461 176.094 -0.229 0.000 1.003 164 V CA 0.762 62.587 62.300 -0.792 0.000 1.120 164 V CB -0.240 30.991 31.823 -0.986 0.000 0.937 164 V HN 0.839 nan 8.190 nan 0.000 0.476 165 E N 2.866 123.019 120.200 -0.078 0.000 2.416 165 E HA 0.611 4.961 4.350 0.000 0.000 0.273 165 E C 0.633 177.298 176.600 0.109 0.000 0.935 165 E CA -0.439 56.024 56.400 0.105 0.000 0.784 165 E CB 1.880 31.728 29.700 0.246 0.000 1.301 165 E HN 0.492 nan 8.360 nan 0.000 0.454 166 A N 1.010 123.868 122.820 0.064 0.000 2.067 166 A HA -0.052 4.268 4.320 0.000 0.000 0.219 166 A C 1.888 179.507 177.584 0.057 0.000 1.158 166 A CA 1.682 53.744 52.037 0.042 0.000 0.661 166 A CB -0.861 18.151 19.000 0.020 0.000 0.801 166 A HN 0.704 nan 8.150 nan 0.000 0.452 167 G N -1.552 107.281 108.800 0.055 0.000 2.498 167 G HA2 -0.142 3.818 3.960 0.000 0.000 0.219 167 G HA3 -0.142 3.818 3.960 0.000 0.000 0.219 167 G C 1.118 175.958 174.900 -0.100 0.000 1.119 167 G CA 0.825 45.898 45.100 -0.045 0.000 0.766 167 G HN 0.485 nan 8.290 nan 0.000 0.552 168 F N 0.739 120.696 119.950 0.012 0.000 2.710 168 F HA 0.265 4.792 4.527 0.000 0.000 0.298 168 F C 1.691 177.504 175.800 0.023 0.000 1.137 168 F CA -0.201 57.829 58.000 0.049 0.000 1.444 168 F CB 0.131 39.208 39.000 0.129 0.000 1.111 168 F HN -0.165 nan 8.300 nan 0.000 0.580 169 R N 1.197 121.780 120.500 0.139 0.000 2.802 169 R HA -0.030 4.310 4.340 0.000 0.000 0.264 169 R C 0.698 177.035 176.300 0.062 0.000 0.996 169 R CA 0.369 56.514 56.100 0.074 0.000 1.123 169 R CB -0.098 30.223 30.300 0.035 0.000 0.996 169 R HN 0.196 nan 8.270 nan 0.000 0.444 170 S N 1.343 117.072 115.700 0.049 0.000 2.646 170 S HA 0.456 4.926 4.470 0.000 0.000 0.276 170 S C -2.419 172.196 174.600 0.026 0.000 1.222 170 S CA -1.511 56.713 58.200 0.040 0.000 1.014 170 S CB 1.301 64.526 63.200 0.042 0.000 0.991 170 S HN 0.266 nan 8.310 nan 0.000 0.533 171 P HA 0.110 nan 4.420 nan 0.000 0.261 171 P C 0.863 178.173 177.300 0.016 0.000 1.183 171 P CA 0.131 63.240 63.100 0.015 0.000 0.761 171 P CB 0.053 31.762 31.700 0.014 0.000 0.785 172 T N 3.190 117.751 114.554 0.012 0.000 2.592 172 T HA -0.311 4.039 4.350 0.000 0.000 0.267 172 T C 1.784 176.493 174.700 0.015 0.000 1.060 172 T CA 2.330 64.438 62.100 0.013 0.000 1.167 172 T CB -0.721 68.153 68.868 0.010 0.000 0.863 172 T HN 0.516 nan 8.240 nan 0.000 0.431 173 A N -0.039 122.789 122.820 0.013 0.000 2.042 173 A HA -0.076 4.244 4.320 0.000 0.000 0.222 173 A C 2.318 179.912 177.584 0.018 0.000 1.167 173 A CA 1.816 53.861 52.037 0.014 0.000 0.649 173 A CB -0.475 18.530 19.000 0.009 0.000 0.809 173 A HN 0.454 nan 8.150 nan 0.000 0.457 174 V N -1.430 118.496 119.914 0.020 0.000 3.612 174 V HA 0.123 4.243 4.120 0.000 0.000 0.268 174 V C 1.114 177.227 176.094 0.032 0.000 1.365 174 V CA -0.053 62.263 62.300 0.026 0.000 1.044 174 V CB -0.421 31.416 31.823 0.024 0.000 0.820 174 V HN 0.558 nan 8.190 nan 0.000 0.444 175 R N 1.414 121.931 120.500 0.029 0.000 2.526 175 R HA 0.158 4.498 4.340 0.000 0.000 0.319 175 R C 1.303 177.623 176.300 0.034 0.000 0.888 175 R CA 1.385 57.503 56.100 0.030 0.000 1.127 175 R CB -0.427 29.888 30.300 0.025 0.000 0.888 175 R HN 0.552 nan 8.270 nan 0.000 0.410 176 G N 3.220 112.042 108.800 0.038 0.000 2.213 176 G HA2 -0.262 3.698 3.960 0.000 0.000 0.226 176 G HA3 -0.262 3.698 3.960 0.000 0.000 0.226 176 G C -0.134 174.805 174.900 0.065 0.000 0.992 176 G CA -0.027 45.100 45.100 0.045 0.000 0.632 176 G HN 0.569 nan 8.290 nan 0.000 0.511 177 K N 1.227 121.669 120.400 0.069 0.000 2.382 177 K HA 0.276 4.596 4.320 0.000 0.000 0.275 177 K C 0.623 177.299 176.600 0.126 0.000 1.009 177 K CA -0.574 55.775 56.287 0.103 0.000 0.970 177 K CB 0.472 33.022 32.500 0.082 0.000 0.934 177 K HN 0.411 nan 8.250 nan 0.000 0.479 178 H N 4.569 123.684 119.070 0.074 0.000 2.757 178 H HA 0.011 4.567 4.556 0.000 0.000 0.370 178 H C -1.631 173.731 175.328 0.056 0.000 1.172 178 H CA -1.379 54.714 56.048 0.075 0.000 1.426 178 H CB 1.095 30.924 29.762 0.113 0.000 1.438 178 H HN 0.424 nan 8.280 nan 0.000 0.612 179 P HA -0.202 nan 4.420 nan 0.000 0.217 179 P C 1.383 178.741 177.300 0.098 0.000 1.148 179 P CA 1.979 65.044 63.100 -0.058 0.000 0.828 179 P CB 0.011 31.612 31.700 -0.166 0.000 0.783 180 S N -1.430 114.499 115.700 0.382 0.000 2.447 180 S HA 0.087 4.557 4.470 0.000 0.000 0.233 180 S C 1.812 176.394 174.600 -0.031 0.000 1.006 180 S CA 1.284 59.583 58.200 0.166 0.000 0.957 180 S CB -1.192 62.133 63.200 0.208 0.000 0.773 180 S HN 0.354 nan 8.310 nan 0.000 0.507 181 G N -0.229 108.596 108.800 0.042 0.000 2.231 181 G HA2 -0.175 3.785 3.960 0.000 0.000 0.206 181 G HA3 -0.175 3.785 3.960 0.000 0.000 0.206 181 G C 0.020 174.901 174.900 -0.032 0.000 0.996 181 G CA -0.254 44.814 45.100 -0.053 0.000 0.645 181 G HN 0.496 nan 8.290 nan 0.000 0.498 182 F N 1.854 121.830 119.950 0.043 0.000 2.450 182 F HA 0.452 4.979 4.527 0.000 0.000 0.339 182 F C 0.949 176.768 175.800 0.031 0.000 1.146 182 F CA -0.258 57.745 58.000 0.005 0.000 1.267 182 F CB 0.628 39.590 39.000 -0.064 0.000 1.178 182 F HN -0.081 nan 8.300 nan 0.000 0.585 183 E N 2.530 122.896 120.200 0.277 0.000 2.197 183 E HA 0.156 4.506 4.350 0.000 0.000 0.281 183 E C -0.543 176.115 176.600 0.097 0.000 0.995 183 E CA -0.371 56.118 56.400 0.149 0.000 0.808 183 E CB 1.279 31.043 29.700 0.106 0.000 1.093 183 E HN 0.571 nan 8.360 nan 0.000 0.394 184 E N 1.035 121.281 120.200 0.076 0.000 2.349 184 E HA 0.369 4.720 4.350 0.000 0.000 0.265 184 E C -0.570 176.028 176.600 -0.004 0.000 1.064 184 E CA -0.585 55.829 56.400 0.022 0.000 0.886 184 E CB 1.610 31.338 29.700 0.048 0.000 1.036 184 E HN 0.096 nan 8.360 nan 0.000 0.413 185 V N 2.389 122.278 119.914 -0.041 0.000 2.524 185 V HA 0.233 4.353 4.120 0.000 0.000 0.297 185 V C -0.312 175.737 176.094 -0.075 0.000 1.035 185 V CA -0.886 61.386 62.300 -0.047 0.000 0.867 185 V CB 1.597 33.387 31.823 -0.055 0.000 1.004 185 V HN 0.544 nan 8.190 nan 0.000 0.426 186 R N 2.988 123.441 120.500 -0.077 0.000 2.347 186 R HA 0.583 4.924 4.340 0.000 0.000 0.304 186 R C -0.934 175.225 176.300 -0.235 0.000 1.072 186 R CA 0.145 56.157 56.100 -0.147 0.000 0.980 186 R CB 1.184 31.419 30.300 -0.109 0.000 0.986 186 R HN 0.565 nan 8.270 nan 0.000 0.448 187 V N 5.760 125.486 119.914 -0.313 0.000 2.588 187 V HA 0.336 4.456 4.120 0.000 0.000 0.304 187 V C -0.282 175.579 176.094 -0.387 0.000 1.042 187 V CA -0.378 61.752 62.300 -0.284 0.000 0.877 187 V CB 1.814 33.553 31.823 -0.139 0.000 0.996 187 V HN 1.003 nan 8.190 nan 0.000 0.425 188 H N 5.639 124.704 119.070 -0.009 0.000 2.750 188 H HA 0.299 4.855 4.556 0.000 0.000 0.263 188 H C 0.490 175.813 175.328 -0.007 0.000 0.964 188 H CA 0.603 56.648 56.048 -0.006 0.000 1.205 188 H CB 0.721 30.481 29.762 -0.004 0.000 1.454 188 H HN 0.821 nan 8.280 nan 0.000 0.503 189 N N -0.973 117.779 118.700 0.086 0.000 3.344 189 N HA 0.060 4.800 4.740 0.000 0.000 0.296 189 N C 0.374 175.894 175.510 0.017 0.000 1.571 189 N CA -0.506 52.573 53.050 0.047 0.000 0.844 189 N CB 1.759 40.278 38.487 0.053 0.000 1.718 189 N HN -0.256 nan 8.380 nan 0.000 0.589 190 V N 0.644 120.564 119.914 0.010 0.000 2.453 190 V HA -0.162 3.958 4.120 0.000 0.000 0.247 190 V C 1.694 177.787 176.094 -0.001 0.000 1.048 190 V CA 1.664 63.963 62.300 -0.002 0.000 1.049 190 V CB -0.801 31.020 31.823 -0.003 0.000 0.672 190 V HN 0.623 nan 8.190 nan 0.000 0.457 191 D N 0.388 120.792 120.400 0.007 0.000 2.158 191 D HA -0.194 4.446 4.640 0.000 0.000 0.197 191 D C 1.807 178.111 176.300 0.007 0.000 0.995 191 D CA 1.504 55.509 54.000 0.007 0.000 0.846 191 D CB -0.285 40.523 40.800 0.013 0.000 0.941 191 D HN 0.441 nan 8.370 nan 0.000 0.456 192 D N 0.355 120.763 120.400 0.013 0.000 2.311 192 D HA -0.104 4.536 4.640 0.000 0.000 0.212 192 D C 2.128 178.420 176.300 -0.014 0.000 0.972 192 D CA 0.222 54.227 54.000 0.008 0.000 0.887 192 D CB -0.076 40.732 40.800 0.013 0.000 0.915 192 D HN 0.317 nan 8.370 nan 0.000 0.497 193 L N 0.434 121.645 121.223 -0.020 0.000 2.465 193 L HA -0.009 4.331 4.340 0.000 0.000 0.224 193 L C 1.185 178.040 176.870 -0.025 0.000 1.145 193 L CA 0.300 55.121 54.840 -0.031 0.000 0.834 193 L CB -0.110 41.929 42.059 -0.034 0.000 0.944 193 L HN -0.099 nan 8.230 nan 0.000 0.451 194 E N 0.139 120.330 120.200 -0.015 0.000 2.257 194 E HA 0.267 4.617 4.350 0.000 0.000 0.278 194 E C 0.822 177.416 176.600 -0.010 0.000 1.049 194 E CA 0.605 56.999 56.400 -0.011 0.000 0.876 194 E CB 0.509 30.205 29.700 -0.006 0.000 1.035 194 E HN 0.259 nan 8.360 nan 0.000 0.419 195 G N 2.859 111.653 108.800 -0.011 0.000 2.179 195 G HA2 -0.233 3.727 3.960 0.000 0.000 0.220 195 G HA3 -0.233 3.727 3.960 0.000 0.000 0.220 195 G C 0.012 174.906 174.900 -0.011 0.000 0.990 195 G CA -0.042 45.054 45.100 -0.007 0.000 0.646 195 G HN 0.498 nan 8.290 nan 0.000 0.517 196 V N 2.137 122.038 119.914 -0.020 0.000 2.408 196 V HA 0.388 4.508 4.120 0.000 0.000 0.267 196 V C 0.265 176.343 176.094 -0.028 0.000 1.047 196 V CA -0.460 61.822 62.300 -0.030 0.000 0.937 196 V CB 1.619 33.411 31.823 -0.052 0.000 0.999 196 V HN 0.341 nan 8.190 nan 0.000 0.472 197 D N 4.608 124.999 120.400 -0.014 0.000 2.359 197 D HA 0.125 4.765 4.640 0.000 0.000 0.250 197 D C 1.313 177.611 176.300 -0.004 0.000 1.264 197 D CA 0.169 54.170 54.000 0.002 0.000 0.911 197 D CB 1.476 42.291 40.800 0.025 0.000 1.056 197 D HN 0.648 nan 8.370 nan 0.000 0.499 198 G N 3.399 112.187 108.800 -0.020 0.000 2.653 198 G HA2 -0.197 3.763 3.960 0.000 0.000 0.212 198 G HA3 -0.197 3.763 3.960 0.000 0.000 0.212 198 G C 1.001 175.941 174.900 0.067 0.000 1.138 198 G CA 0.090 45.163 45.100 -0.045 0.000 0.782 198 G HN 0.449 nan 8.290 nan 0.000 0.535 199 D N -0.686 119.788 120.400 0.124 0.000 2.338 199 D HA 0.024 4.664 4.640 0.000 0.000 0.224 199 D C 2.362 178.856 176.300 0.322 0.000 0.967 199 D CA 0.825 54.943 54.000 0.197 0.000 0.896 199 D CB 0.172 41.030 40.800 0.097 0.000 1.028 199 D HN 0.132 nan 8.370 nan 0.000 0.493 200 T N 0.659 115.356 114.554 0.238 0.000 2.983 200 T HA 0.069 4.419 4.350 0.000 0.000 0.250 200 T C 0.411 175.338 174.700 0.377 0.000 1.037 200 T CA 0.423 62.670 62.100 0.246 0.000 1.142 200 T CB 0.531 69.470 68.868 0.118 0.000 0.876 200 T HN 0.092 nan 8.240 nan 0.000 0.455 201 E N 0.611 120.904 120.200 0.155 0.000 2.195 201 E HA 0.698 5.048 4.350 0.000 0.000 0.271 201 E C -0.893 175.452 176.600 -0.425 0.000 0.923 201 E CA -0.807 55.583 56.400 -0.016 0.000 0.790 201 E CB 2.139 31.823 29.700 -0.027 0.000 1.155 201 E HN 0.261 nan 8.360 nan 0.000 0.402 202 A N 2.051 124.513 122.820 -0.597 0.000 2.288 202 A HA 0.701 5.021 4.320 0.000 0.000 0.328 202 A C -0.849 176.529 177.584 -0.343 0.000 1.123 202 A CA -0.676 50.911 52.037 -0.749 0.000 0.861 202 A CB 1.601 20.040 19.000 -0.936 0.000 1.272 202 A HN 0.389 nan 8.150 nan 0.000 0.490 203 V N 0.032 119.779 119.914 -0.278 0.000 2.769 203 V HA 0.682 4.802 4.120 0.000 0.000 0.312 203 V C -0.405 175.607 176.094 -0.136 0.000 1.061 203 V CA -0.746 61.450 62.300 -0.174 0.000 0.931 203 V CB 1.858 33.592 31.823 -0.148 0.000 1.010 203 V HN 0.935 nan 8.190 nan 0.000 0.433 204 R N 5.196 125.632 120.500 -0.106 0.000 2.409 204 R HA 0.573 4.913 4.340 0.000 0.000 0.313 204 R C -1.109 175.133 176.300 -0.096 0.000 0.953 204 R CA -0.586 55.468 56.100 -0.078 0.000 0.849 204 R CB 1.135 31.409 30.300 -0.044 0.000 1.171 204 R HN 0.719 nan 8.270 nan 0.000 0.458 205 I N 4.382 124.905 120.570 -0.079 0.000 2.436 205 I HA 0.157 4.327 4.170 0.000 0.000 0.289 205 I C 0.894 176.966 176.117 -0.074 0.000 1.083 205 I CA -0.173 61.075 61.300 -0.087 0.000 1.372 205 I CB 1.256 39.227 38.000 -0.049 0.000 1.408 205 I HN 0.726 nan 8.210 nan 0.000 0.516 206 A N 4.927 127.671 122.820 -0.127 0.000 2.616 206 A HA -0.043 4.277 4.320 0.000 0.000 0.234 206 A C 1.599 179.191 177.584 0.013 0.000 1.024 206 A CA 0.679 52.688 52.037 -0.047 0.000 0.758 206 A CB 0.124 19.142 19.000 0.029 0.000 0.939 206 A HN 0.961 nan 8.150 nan 0.000 0.510 207 S N 2.096 117.813 115.700 0.027 0.000 2.399 207 S HA -0.185 4.285 4.470 0.000 0.000 0.231 207 S C 1.605 176.226 174.600 0.036 0.000 1.022 207 S CA 1.501 59.718 58.200 0.028 0.000 0.983 207 S CB -0.298 62.918 63.200 0.028 0.000 0.803 207 S HN 0.756 nan 8.310 nan 0.000 0.480 208 K N 0.882 121.313 120.400 0.052 0.000 2.103 208 K HA 0.032 4.352 4.320 0.000 0.000 0.207 208 K C 0.269 176.897 176.600 0.047 0.000 1.048 208 K CA 0.824 57.141 56.287 0.051 0.000 0.930 208 K CB -0.635 31.902 32.500 0.063 0.000 0.716 208 K HN 0.289 nan 8.250 nan 0.000 0.444 209 V N 2.263 122.211 119.914 0.058 0.000 2.584 209 V HA -0.061 4.059 4.120 0.000 0.000 0.303 209 V C 1.055 177.166 176.094 0.029 0.000 1.035 209 V CA 0.155 62.482 62.300 0.046 0.000 1.172 209 V CB 0.224 32.071 31.823 0.040 0.000 0.896 209 V HN 0.302 nan 8.190 nan 0.000 0.486 210 G N 3.388 112.202 108.800 0.024 0.000 2.572 210 G HA2 0.419 4.379 3.960 0.000 0.000 0.261 210 G HA3 0.419 4.379 3.960 0.000 0.000 0.261 210 G C 1.088 175.997 174.900 0.015 0.000 1.197 210 G CA -0.041 45.070 45.100 0.018 0.000 0.870 210 G HN 1.059 nan 8.290 nan 0.000 0.548 211 A N 0.840 123.668 122.820 0.014 0.000 1.903 211 A HA -0.203 4.117 4.320 0.000 0.000 0.219 211 A C 2.375 179.964 177.584 0.008 0.000 1.191 211 A CA 2.195 54.239 52.037 0.012 0.000 0.638 211 A CB -0.601 18.407 19.000 0.013 0.000 0.823 211 A HN 0.736 nan 8.150 nan 0.000 0.451 212 R N -0.345 120.160 120.500 0.008 0.000 2.097 212 R HA -0.213 4.127 4.340 0.000 0.000 0.236 212 R C 2.303 178.605 176.300 0.004 0.000 1.135 212 R CA 2.240 58.343 56.100 0.005 0.000 0.934 212 R CB -0.337 29.967 30.300 0.006 0.000 0.846 212 R HN 0.533 nan 8.270 nan 0.000 0.431 213 K N -0.016 120.388 120.400 0.007 0.000 2.283 213 K HA -0.101 4.220 4.320 0.000 0.000 0.202 213 K C 2.184 178.786 176.600 0.003 0.000 1.048 213 K CA 0.842 57.133 56.287 0.007 0.000 0.948 213 K CB 0.102 32.611 32.500 0.014 0.000 0.742 213 K HN 0.179 nan 8.250 nan 0.000 0.458 214 R N 0.569 121.071 120.500 0.003 0.000 2.070 214 R HA -0.171 4.169 4.340 0.000 0.000 0.232 214 R C 2.230 178.524 176.300 -0.010 0.000 1.138 214 R CA 1.946 58.044 56.100 -0.003 0.000 0.936 214 R CB -0.317 29.984 30.300 0.002 0.000 0.839 214 R HN 0.322 nan 8.270 nan 0.000 0.429 215 E N 0.730 120.926 120.200 -0.008 0.000 2.136 215 E HA -0.284 4.066 4.350 0.000 0.000 0.202 215 E C 2.004 178.595 176.600 -0.015 0.000 1.019 215 E CA 1.600 57.992 56.400 -0.013 0.000 0.819 215 E CB 0.072 29.767 29.700 -0.008 0.000 0.739 215 E HN 0.269 nan 8.360 nan 0.000 0.458 216 R N 0.005 120.498 120.500 -0.011 0.000 2.062 216 R HA -0.088 4.252 4.340 0.000 0.000 0.231 216 R C 2.619 178.909 176.300 -0.017 0.000 1.136 216 R CA 1.629 57.722 56.100 -0.012 0.000 0.948 216 R CB -0.357 29.939 30.300 -0.007 0.000 0.845 216 R HN 0.304 nan 8.270 nan 0.000 0.430 217 I N 1.034 121.594 120.570 -0.017 0.000 2.142 217 I HA -0.271 3.899 4.170 0.000 0.000 0.240 217 I C 2.186 178.282 176.117 -0.035 0.000 1.078 217 I CA 1.528 62.812 61.300 -0.025 0.000 1.343 217 I CB -0.454 37.531 38.000 -0.025 0.000 1.046 217 I HN 0.248 nan 8.210 nan 0.000 0.405 218 E N 0.760 120.939 120.200 -0.036 0.000 2.097 218 E HA -0.293 4.057 4.350 0.000 0.000 0.196 218 E C 2.034 178.607 176.600 -0.046 0.000 1.000 218 E CA 1.856 58.228 56.400 -0.045 0.000 0.804 218 E CB -0.142 29.531 29.700 -0.044 0.000 0.740 218 E HN 0.665 nan 8.360 nan 0.000 0.454 219 E N 0.792 120.970 120.200 -0.036 0.000 2.107 219 E HA -0.180 4.170 4.350 0.000 0.000 0.191 219 E C 1.872 178.452 176.600 -0.033 0.000 0.982 219 E CA 1.021 57.400 56.400 -0.034 0.000 0.809 219 E CB -0.091 29.593 29.700 -0.027 0.000 0.756 219 E HN 0.164 nan 8.360 nan 0.000 0.459 220 E N 0.270 120.452 120.200 -0.030 0.000 2.371 220 E HA -0.002 4.348 4.350 0.000 0.000 0.194 220 E C 1.889 178.468 176.600 -0.036 0.000 1.012 220 E CA 0.650 57.033 56.400 -0.029 0.000 0.860 220 E CB 0.028 29.713 29.700 -0.023 0.000 0.811 220 E HN 0.421 nan 8.360 nan 0.000 0.502 221 A N 1.149 123.942 122.820 -0.045 0.000 1.873 221 A HA -0.226 4.094 4.320 0.000 0.000 0.215 221 A C 2.024 179.572 177.584 -0.059 0.000 1.186 221 A CA 1.622 53.624 52.037 -0.058 0.000 0.616 221 A CB -0.472 18.486 19.000 -0.070 0.000 0.823 221 A HN 0.366 nan 8.150 nan 0.000 0.442 222 E N -0.128 120.039 120.200 -0.055 0.000 2.077 222 E HA -0.230 4.120 4.350 0.000 0.000 0.193 222 E C 1.192 177.769 176.600 -0.038 0.000 0.989 222 E CA 1.392 57.761 56.400 -0.050 0.000 0.800 222 E CB -0.209 29.462 29.700 -0.048 0.000 0.746 222 E HN 0.523 nan 8.360 nan 0.000 0.452 223 D N 0.126 120.506 120.400 -0.033 0.000 2.218 223 D HA -0.104 4.536 4.640 0.000 0.000 0.204 223 D C 1.351 177.636 176.300 -0.025 0.000 0.976 223 D CA 1.199 55.184 54.000 -0.026 0.000 0.853 223 D CB 0.035 40.821 40.800 -0.022 0.000 0.939 223 D HN 0.310 nan 8.370 nan 0.000 0.481 224 A N -0.139 122.662 122.820 -0.030 0.000 2.302 224 A HA 0.399 4.719 4.320 0.000 0.000 0.219 224 A C 1.670 179.234 177.584 -0.032 0.000 1.243 224 A CA 0.832 52.852 52.037 -0.029 0.000 0.856 224 A CB -0.247 18.733 19.000 -0.034 0.000 0.893 224 A HN 0.207 nan 8.150 nan 0.000 0.491 225 G N -0.557 108.224 108.800 -0.033 0.000 2.168 225 G HA2 -0.255 3.705 3.960 0.000 0.000 0.257 225 G HA3 -0.255 3.705 3.960 0.000 0.000 0.257 225 G C 0.079 174.948 174.900 -0.051 0.000 0.997 225 G CA 0.578 45.660 45.100 -0.029 0.000 0.708 225 G HN 0.553 nan 8.290 nan 0.000 0.520 226 I N 0.443 120.964 120.570 -0.081 0.000 2.331 226 I HA 0.361 4.531 4.170 0.000 0.000 0.292 226 I C 0.930 176.947 176.117 -0.166 0.000 0.998 226 I CA -0.939 60.276 61.300 -0.142 0.000 1.267 226 I CB 1.350 39.267 38.000 -0.138 0.000 1.386 226 I HN 0.170 nan 8.210 nan 0.000 0.476 227 R N 5.543 125.892 120.500 -0.252 0.000 2.441 227 R HA 0.481 4.821 4.340 0.000 0.000 0.284 227 R C -1.299 174.861 176.300 -0.233 0.000 1.070 227 R CA -0.383 55.584 56.100 -0.222 0.000 1.047 227 R CB 1.137 31.289 30.300 -0.247 0.000 1.016 227 R HN 0.466 nan 8.270 nan 0.000 0.477 228 V N 6.946 126.766 119.914 -0.155 0.000 2.370 228 V HA 0.122 4.242 4.120 0.000 0.000 0.279 228 V C 1.265 177.295 176.094 -0.107 0.000 1.029 228 V CA -0.444 61.777 62.300 -0.131 0.000 0.870 228 V CB 1.565 33.333 31.823 -0.093 0.000 0.984 228 V HN 0.866 nan 8.190 nan 0.000 0.451 229 L N 3.565 124.719 121.223 -0.114 0.000 2.093 229 L HA -0.001 4.339 4.340 0.000 0.000 0.208 229 L C 1.141 178.015 176.870 0.007 0.000 1.085 229 L CA 0.921 55.717 54.840 -0.074 0.000 0.755 229 L CB -0.150 41.850 42.059 -0.098 0.000 0.904 229 L HN 0.845 nan 8.230 nan 0.000 0.435 230 N N 0.536 119.240 118.700 0.007 0.000 2.936 230 N HA 0.263 5.003 4.740 0.000 0.000 0.243 230 N C -2.788 172.749 175.510 0.045 0.000 1.149 230 N CA -1.420 51.659 53.050 0.048 0.000 0.914 230 N CB 0.379 38.888 38.487 0.036 0.000 1.179 230 N HN 0.069 nan 8.380 nan 0.000 0.502 231 P HA 0.219 nan 4.420 nan 0.000 0.279 231 P C -0.309 177.035 177.300 0.073 0.000 1.252 231 P CA -0.113 62.990 63.100 0.006 0.000 0.811 231 P CB 1.164 32.804 31.700 -0.101 0.000 1.035 232 T N 1.642 116.197 114.554 0.001 0.000 2.897 232 T HA 0.268 4.618 4.350 0.000 0.000 0.294 232 T C -0.526 174.174 174.700 -0.001 0.000 1.004 232 T CA 0.427 62.566 62.100 0.064 0.000 1.106 232 T CB -0.125 68.754 68.868 0.019 0.000 0.949 232 T HN 0.183 nan 8.240 nan 0.000 0.520 233 Y N 1.830 122.129 120.300 -0.001 0.000 2.342 233 Y HA 0.500 5.050 4.550 0.000 0.000 0.338 233 Y C 0.155 176.055 175.900 0.000 0.000 0.965 233 Y CA -0.728 57.372 58.100 0.000 0.000 1.159 233 Y CB 0.930 39.392 38.460 0.002 0.000 1.157 233 Y HN 0.304 nan 8.280 nan 0.000 0.486 234 V N 2.970 122.913 119.914 0.048 0.000 2.994 234 V HA 0.445 4.565 4.120 0.000 0.000 0.318 234 V C -0.780 175.341 176.094 0.044 0.000 1.085 234 V CA -1.296 61.026 62.300 0.037 0.000 0.998 234 V CB 2.022 33.844 31.823 -0.001 0.000 1.063 234 V HN 0.560 nan 8.190 nan 0.000 0.447 235 E N 1.606 121.828 120.200 0.037 0.000 2.081 235 E HA 0.572 4.922 4.350 0.000 0.000 0.281 235 E C -0.620 175.991 176.600 0.018 0.000 0.986 235 E CA -0.263 56.157 56.400 0.034 0.000 0.796 235 E CB 1.267 30.986 29.700 0.031 0.000 1.085 235 E HN 0.351 nan 8.360 nan 0.000 0.398 236 V N 0.000 119.923 119.914 0.015 0.000 2.409 236 V HA 0.000 4.120 4.120 0.000 0.000 0.244 236 V CA 0.000 62.304 62.300 0.007 0.000 1.235 236 V CB 0.000 31.822 31.823 -0.001 0.000 1.184 236 V HN 0.000 nan 8.190 nan 0.000 0.556