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 3ccq_1_Y 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 0.000 174.711 174.700 0.019 0.000 1.109 95 T CA 0.000 62.108 62.100 0.014 0.000 1.349 95 T CB 0.000 68.875 68.868 0.012 0.000 0.612 96 E N 1.220 121.434 120.200 0.023 0.000 2.410 96 E HA 0.748 5.098 4.350 0.000 0.000 0.269 96 E C -1.296 175.332 176.600 0.047 0.000 0.937 96 E CA -1.115 55.305 56.400 0.032 0.000 0.793 96 E CB 1.612 31.330 29.700 0.031 0.000 1.314 96 E HN 0.192 nan 8.360 nan 0.000 0.447 97 L N 1.114 122.379 121.223 0.070 0.000 2.350 97 L HA 0.341 4.681 4.340 0.000 0.000 0.275 97 L C -0.149 176.802 176.870 0.136 0.000 1.099 97 L CA -0.292 54.619 54.840 0.119 0.000 0.808 97 L CB 1.012 43.169 42.059 0.164 0.000 1.149 97 L HN 0.533 nan 8.230 nan 0.000 0.442 98 Q N 2.215 122.074 119.800 0.098 0.000 2.284 98 Q HA 0.512 4.852 4.340 0.000 0.000 0.269 98 Q C -1.029 174.849 176.000 -0.203 0.000 1.026 98 Q CA -0.764 55.040 55.803 0.000 0.000 0.831 98 Q CB 2.624 31.352 28.738 -0.017 0.000 1.322 98 Q HN 0.743 nan 8.270 nan 0.000 0.419 99 A N 2.603 125.142 122.820 -0.468 0.000 2.388 99 A HA 0.379 4.699 4.320 0.000 0.000 0.257 99 A C -0.083 177.277 177.584 -0.373 0.000 1.095 99 A CA -0.206 51.337 52.037 -0.822 0.000 0.791 99 A CB 0.365 18.754 19.000 -1.018 0.000 1.029 99 A HN 0.654 nan 8.150 nan 0.000 0.489 100 R N 1.009 121.325 120.500 -0.307 0.000 2.594 100 R HA 0.476 4.816 4.340 0.000 0.000 0.272 100 R C 0.970 177.184 176.300 -0.144 0.000 1.074 100 R CA 1.055 57.053 56.100 -0.170 0.000 1.105 100 R CB 0.465 30.690 30.300 -0.125 0.000 1.008 100 R HN 1.546 nan 8.270 nan 0.000 0.472 101 G N 1.166 109.906 108.800 -0.100 0.000 2.681 101 G HA2 -0.258 3.702 3.960 0.000 0.000 0.220 101 G HA3 -0.258 3.702 3.960 0.000 0.000 0.220 101 G C -0.365 174.492 174.900 -0.071 0.000 1.353 101 G CA -0.831 44.220 45.100 -0.083 0.000 0.872 101 G HN 0.496 nan 8.290 nan 0.000 0.557 102 L N 1.362 122.550 121.223 -0.059 0.000 2.536 102 L HA 0.253 4.593 4.340 0.000 0.000 0.242 102 L C 2.113 178.969 176.870 -0.024 0.000 1.280 102 L CA 0.141 54.961 54.840 -0.033 0.000 1.221 102 L CB -0.288 41.759 42.059 -0.020 0.000 1.449 102 L HN 0.686 nan 8.230 nan 0.000 0.405 103 T N -0.281 114.254 114.554 -0.032 0.000 2.737 103 T HA -0.146 4.204 4.350 0.000 0.000 0.269 103 T C 1.633 176.350 174.700 0.029 0.000 1.040 103 T CA 1.496 63.589 62.100 -0.012 0.000 1.142 103 T CB 0.017 68.872 68.868 -0.022 0.000 0.861 103 T HN 0.494 nan 8.240 nan 0.000 0.456 104 E N 0.925 121.142 120.200 0.029 0.000 2.435 104 E HA 0.078 4.428 4.350 0.000 0.000 0.195 104 E C 0.906 177.544 176.600 0.063 0.000 1.029 104 E CA 0.072 56.498 56.400 0.042 0.000 0.865 104 E CB -0.070 29.645 29.700 0.026 0.000 0.833 104 E HN 0.468 nan 8.360 nan 0.000 0.510 105 K N 1.676 122.128 120.400 0.086 0.000 2.524 105 K HA -0.003 4.317 4.320 0.000 0.000 0.279 105 K C -0.548 176.176 176.600 0.207 0.000 0.993 105 K CA 0.710 57.083 56.287 0.143 0.000 1.030 105 K CB 0.426 33.026 32.500 0.168 0.000 0.891 105 K HN -0.205 nan 8.250 nan 0.000 0.488 106 T N 6.500 121.092 114.554 0.062 0.000 2.861 106 T HA 0.394 4.744 4.350 0.000 0.000 0.287 106 T C -2.528 171.948 174.700 -0.373 0.000 1.003 106 T CA -1.308 60.684 62.100 -0.181 0.000 0.977 106 T CB 1.714 70.509 68.868 -0.121 0.000 0.996 106 T HN 0.573 nan 8.240 nan 0.000 0.448 107 P HA 0.273 nan 4.420 nan 0.000 0.274 107 P C -1.238 175.887 177.300 -0.293 0.000 1.231 107 P CA -0.520 62.172 63.100 -0.680 0.000 0.790 107 P CB 0.674 31.756 31.700 -1.030 0.000 0.951 108 D N 2.541 122.852 120.400 -0.148 0.000 2.359 108 D HA 0.330 4.970 4.640 0.000 0.000 0.230 108 D C -0.342 175.914 176.300 -0.074 0.000 1.118 108 D CA -0.311 53.636 54.000 -0.088 0.000 0.844 108 D CB 0.493 41.267 40.800 -0.043 0.000 1.059 108 D HN 0.225 nan 8.370 nan 0.000 0.493 109 L N 1.415 122.592 121.223 -0.076 0.000 2.334 109 L HA 0.374 4.714 4.340 0.000 0.000 0.276 109 L C 0.884 177.732 176.870 -0.037 0.000 1.014 109 L CA -1.122 53.685 54.840 -0.055 0.000 0.815 109 L CB 1.888 43.908 42.059 -0.065 0.000 1.268 109 L HN 0.436 nan 8.230 nan 0.000 0.428 110 S N -0.444 115.241 115.700 -0.024 0.000 2.576 110 S HA 0.019 4.489 4.470 0.000 0.000 0.272 110 S C 0.564 175.153 174.600 -0.019 0.000 1.352 110 S CA -0.636 57.554 58.200 -0.017 0.000 1.021 110 S CB 0.833 64.027 63.200 -0.011 0.000 0.887 110 S HN 0.611 nan 8.310 nan 0.000 0.542 111 D N 1.012 121.402 120.400 -0.015 0.000 2.116 111 D HA -0.152 4.488 4.640 0.000 0.000 0.193 111 D C 1.769 178.062 176.300 -0.012 0.000 0.998 111 D CA 1.860 55.851 54.000 -0.015 0.000 0.836 111 D CB -0.382 40.411 40.800 -0.011 0.000 0.951 111 D HN 0.832 nan 8.370 nan 0.000 0.449 112 E N 0.761 120.956 120.200 -0.009 0.000 2.110 112 E HA -0.148 4.202 4.350 0.000 0.000 0.193 112 E C 1.411 178.008 176.600 -0.006 0.000 0.988 112 E CA 1.195 57.591 56.400 -0.006 0.000 0.804 112 E CB -0.051 29.647 29.700 -0.004 0.000 0.745 112 E HN 0.085 nan 8.360 nan 0.000 0.458 113 D N -0.390 120.005 120.400 -0.008 0.000 2.097 113 D HA -0.082 4.558 4.640 0.000 0.000 0.197 113 D C 1.733 178.026 176.300 -0.012 0.000 0.984 113 D CA 1.652 55.647 54.000 -0.008 0.000 0.826 113 D CB -0.478 40.316 40.800 -0.011 0.000 0.973 113 D HN 0.302 nan 8.370 nan 0.000 0.460 114 A N 0.481 123.289 122.820 -0.020 0.000 2.019 114 A HA -0.171 4.149 4.320 0.000 0.000 0.219 114 A C 2.127 179.701 177.584 -0.016 0.000 1.164 114 A CA 1.441 53.462 52.037 -0.026 0.000 0.644 114 A CB -0.416 18.563 19.000 -0.035 0.000 0.805 114 A HN 0.135 nan 8.150 nan 0.000 0.449 115 R N -0.284 120.211 120.500 -0.009 0.000 2.062 115 R HA 0.023 4.363 4.340 0.000 0.000 0.229 115 R C 1.885 178.188 176.300 0.005 0.000 1.128 115 R CA 1.297 57.395 56.100 -0.002 0.000 0.960 115 R CB -0.364 29.934 30.300 -0.003 0.000 0.855 115 R HN 0.486 nan 8.270 nan 0.000 0.432 116 L N 0.873 122.099 121.223 0.005 0.000 2.083 116 L HA -0.175 4.165 4.340 0.000 0.000 0.209 116 L C 2.511 179.393 176.870 0.020 0.000 1.083 116 L CA 0.620 55.467 54.840 0.012 0.000 0.752 116 L CB -0.505 41.559 42.059 0.010 0.000 0.899 116 L HN 0.279 nan 8.230 nan 0.000 0.433 117 L N -0.333 120.899 121.223 0.014 0.000 2.017 117 L HA -0.191 4.149 4.340 0.000 0.000 0.208 117 L C 2.446 179.338 176.870 0.037 0.000 1.073 117 L CA 2.086 56.938 54.840 0.021 0.000 0.745 117 L CB -0.759 41.299 42.059 -0.001 0.000 0.894 117 L HN 0.121 nan 8.230 nan 0.000 0.432 118 T N -0.887 113.680 114.554 0.022 0.000 2.788 118 T HA -0.250 4.100 4.350 0.000 0.000 0.268 118 T C 1.747 176.500 174.700 0.088 0.000 1.044 118 T CA 1.663 63.789 62.100 0.043 0.000 1.139 118 T CB -0.170 68.708 68.868 0.016 0.000 0.867 118 T HN 0.518 nan 8.240 nan 0.000 0.454 119 Q N 0.861 120.694 119.800 0.055 0.000 2.046 119 Q HA -0.105 4.235 4.340 0.000 0.000 0.200 119 Q C 2.524 178.555 176.000 0.052 0.000 0.975 119 Q CA 1.193 57.023 55.803 0.045 0.000 0.836 119 Q CB -0.081 28.672 28.738 0.024 0.000 0.896 119 Q HN 0.378 nan 8.270 nan 0.000 0.428 120 R N -0.344 120.191 120.500 0.058 0.000 2.096 120 R HA -0.240 4.100 4.340 0.000 0.000 0.240 120 R C 2.463 178.804 176.300 0.069 0.000 1.139 120 R CA 1.901 58.035 56.100 0.057 0.000 0.952 120 R CB -0.595 29.740 30.300 0.058 0.000 0.854 120 R HN 0.522 nan 8.270 nan 0.000 0.436 121 H N 0.176 119.247 119.070 0.001 0.000 2.456 121 H HA -0.110 4.446 4.556 0.000 0.000 0.296 121 H C 2.035 177.361 175.328 -0.003 0.000 1.079 121 H CA 1.635 57.681 56.048 -0.003 0.000 1.322 121 H CB 0.123 29.882 29.762 -0.005 0.000 1.388 121 H HN 0.217 nan 8.280 nan 0.000 0.538 122 R N 0.156 120.646 120.500 -0.017 0.000 2.052 122 R HA -0.051 4.289 4.340 0.000 0.000 0.224 122 R C 2.480 178.735 176.300 -0.075 0.000 1.149 122 R CA 1.176 57.239 56.100 -0.061 0.000 0.962 122 R CB -0.072 30.240 30.300 0.019 0.000 0.856 122 R HN 0.146 nan 8.270 nan 0.000 0.433 123 V N 0.721 120.616 119.914 -0.032 0.000 2.295 123 V HA -0.062 4.058 4.120 0.000 0.000 0.246 123 V C 1.687 177.765 176.094 -0.027 0.000 1.049 123 V CA 1.539 63.825 62.300 -0.023 0.000 1.024 123 V CB -1.276 30.545 31.823 -0.003 0.000 0.648 123 V HN 0.812 nan 8.190 nan 0.000 0.447 124 G N 1.204 109.988 108.800 -0.026 0.000 2.575 124 G HA2 -0.289 3.671 3.960 0.000 0.000 0.267 124 G HA3 -0.289 3.671 3.960 0.000 0.000 0.267 124 G C -0.142 174.772 174.900 0.023 0.000 1.264 124 G CA 0.639 45.725 45.100 -0.024 0.000 0.935 124 G HN 0.975 nan 8.290 nan 0.000 0.568 125 K N -1.165 119.237 120.400 0.003 0.000 2.658 125 K HA 0.627 4.947 4.320 0.000 0.000 0.293 125 K C -3.136 173.372 176.600 -0.154 0.000 1.026 125 K CA -1.182 55.115 56.287 0.017 0.000 0.871 125 K CB 1.359 33.934 32.500 0.125 0.000 1.524 125 K HN 0.675 nan 8.250 nan 0.000 0.400 126 P HA 0.123 nan 4.420 nan 0.000 0.276 126 P C -0.000 176.943 177.300 -0.595 0.000 1.244 126 P CA -0.320 62.408 63.100 -0.619 0.000 0.801 126 P CB 0.956 32.057 31.700 -0.999 0.000 1.006 127 Q N 0.103 119.691 119.800 -0.353 0.000 2.197 127 Q HA -0.118 4.222 4.340 0.000 0.000 0.207 127 Q C 0.050 176.006 176.000 -0.074 0.000 0.984 127 Q CA 0.827 56.534 55.803 -0.161 0.000 0.869 127 Q CB -0.505 28.188 28.738 -0.075 0.000 0.906 127 Q HN 0.478 nan 8.270 nan 0.000 0.426 128 F N 0.876 120.719 119.950 -0.179 0.000 2.969 128 F HA -0.231 4.296 4.527 0.000 0.000 0.273 128 F C -0.079 175.719 175.800 -0.003 0.000 0.986 128 F CA -0.469 57.351 58.000 -0.300 0.000 0.926 128 F CB -1.286 37.392 39.000 -0.537 0.000 0.887 128 F HN 0.156 nan 8.300 nan 0.000 0.816 129 N N 0.807 119.675 118.700 0.281 0.000 2.489 129 N HA 0.339 5.079 4.740 0.000 0.000 0.284 129 N C 0.262 176.054 175.510 0.471 0.000 1.158 129 N CA -0.775 52.422 53.050 0.244 0.000 0.965 129 N CB 0.875 39.331 38.487 -0.050 0.000 1.195 129 N HN 0.294 nan 8.380 nan 0.000 0.506 130 R N 0.935 121.601 120.500 0.277 0.000 2.623 130 R HA -0.050 4.290 4.340 0.000 0.000 0.271 130 R C 0.337 176.782 176.300 0.241 0.000 1.043 130 R CA -0.184 55.999 56.100 0.138 0.000 1.083 130 R CB 0.422 30.724 30.300 0.004 0.000 0.974 130 R HN 0.580 nan 8.270 nan 0.000 0.436 131 Q N 3.471 123.326 119.800 0.091 0.000 2.315 131 Q HA -0.111 4.229 4.340 0.000 0.000 0.289 131 Q C -0.726 175.306 176.000 0.054 0.000 1.044 131 Q CA 0.163 56.031 55.803 0.109 0.000 0.920 131 Q CB 0.620 29.376 28.738 0.030 0.000 1.214 131 Q HN 0.699 nan 8.270 nan 0.000 0.392 132 D N 1.027 121.427 120.400 -0.000 0.000 2.983 132 D HA -0.257 4.383 4.640 0.000 0.000 0.225 132 D C 0.890 177.030 176.300 -0.267 0.000 1.174 132 D CA 1.493 55.335 54.000 -0.262 0.000 0.831 132 D CB -1.376 39.315 40.800 -0.182 0.000 1.104 132 D HN 0.960 nan 8.370 nan 0.000 0.421 133 H N -0.011 119.028 119.070 -0.051 0.000 2.456 133 H HA -0.131 4.425 4.556 0.000 0.000 0.296 133 H C 1.729 177.053 175.328 -0.007 0.000 1.079 133 H CA 1.864 57.907 56.048 -0.008 0.000 1.322 133 H CB -0.495 29.306 29.762 0.065 0.000 1.388 133 H HN 0.616 nan 8.280 nan 0.000 0.538 134 H N 0.066 118.755 119.070 -0.635 0.000 2.551 134 H HA 0.245 4.801 4.556 0.000 0.000 0.266 134 H C 1.639 176.867 175.328 -0.166 0.000 0.977 134 H CA 0.127 55.936 56.048 -0.397 0.000 1.163 134 H CB 0.101 29.581 29.762 -0.470 0.000 1.381 134 H HN 0.224 nan 8.280 nan 0.000 0.581 135 K N -0.431 119.637 120.400 -0.555 0.000 2.356 135 K HA 0.111 4.431 4.320 0.000 0.000 0.195 135 K C -0.073 176.434 176.600 -0.156 0.000 1.037 135 K CA 0.248 56.337 56.287 -0.330 0.000 1.014 135 K CB 0.516 32.789 32.500 -0.379 0.000 0.815 135 K HN -0.010 nan 8.250 nan 0.000 0.507 136 K N 0.584 120.911 120.400 -0.122 0.000 2.565 136 K HA 0.185 4.505 4.320 0.000 0.000 0.249 136 K C -0.164 176.425 176.600 -0.019 0.000 0.958 136 K CA -0.236 56.016 56.287 -0.058 0.000 0.806 136 K CB 1.304 33.769 32.500 -0.058 0.000 1.194 136 K HN -0.263 nan 8.250 nan 0.000 0.434 137 K N 1.684 122.082 120.400 -0.004 0.000 2.152 137 K HA -0.192 4.128 4.320 0.000 0.000 0.206 137 K C 1.366 177.977 176.600 0.018 0.000 1.048 137 K CA 1.681 57.978 56.287 0.016 0.000 0.933 137 K CB 0.064 32.572 32.500 0.013 0.000 0.721 137 K HN 0.538 nan 8.250 nan 0.000 0.447 138 R N 0.539 121.042 120.500 0.005 0.000 2.280 138 R HA 0.007 4.347 4.340 0.000 0.000 0.207 138 R C 0.113 176.417 176.300 0.006 0.000 1.043 138 R CA 0.457 56.559 56.100 0.003 0.000 1.006 138 R CB -0.063 30.234 30.300 -0.005 0.000 0.885 138 R HN -0.146 nan 8.270 nan 0.000 0.467 139 V N 3.278 123.200 119.914 0.013 0.000 2.334 139 V HA 0.122 4.242 4.120 0.000 0.000 0.267 139 V C 0.365 176.497 176.094 0.063 0.000 1.040 139 V CA -0.612 61.702 62.300 0.023 0.000 0.866 139 V CB 1.098 32.929 31.823 0.013 0.000 1.019 139 V HN 0.436 nan 8.190 nan 0.000 0.468 140 S N 2.988 118.712 115.700 0.039 0.000 2.600 140 S HA 0.059 4.529 4.470 0.000 0.000 0.265 140 S C 1.365 175.976 174.600 0.018 0.000 1.325 140 S CA 0.404 58.626 58.200 0.035 0.000 1.002 140 S CB 1.204 64.412 63.200 0.012 0.000 0.921 140 S HN 0.700 nan 8.310 nan 0.000 0.554 141 T N 0.934 115.454 114.554 -0.055 0.000 3.007 141 T HA 0.010 4.360 4.350 0.000 0.000 0.270 141 T C 1.005 175.649 174.700 -0.095 0.000 1.107 141 T CA 0.969 62.924 62.100 -0.241 0.000 1.118 141 T CB -0.649 68.057 68.868 -0.269 0.000 0.889 141 T HN 0.721 nan 8.240 nan 0.000 0.506 142 S N 1.105 116.796 115.700 -0.015 0.000 2.558 142 S HA 0.029 4.499 4.470 0.000 0.000 0.291 142 S C -0.293 174.366 174.600 0.098 0.000 1.306 142 S CA -0.672 57.555 58.200 0.045 0.000 1.056 142 S CB -0.021 63.195 63.200 0.026 0.000 0.836 142 S HN 0.543 nan 8.310 nan 0.000 0.504 143 W N 6.450 127.732 121.300 -0.029 0.000 2.304 143 W HA 0.307 4.967 4.660 0.000 0.000 0.313 143 W C -0.447 176.060 176.519 -0.019 0.000 1.323 143 W CA -0.583 56.750 57.345 -0.019 0.000 1.223 143 W CB 0.419 29.860 29.460 -0.032 0.000 1.237 143 W HN 0.568 nan 8.180 nan 0.000 0.535 144 R N 5.010 124.968 120.500 -0.904 0.000 2.628 144 R HA 0.195 4.535 4.340 0.000 0.000 0.288 144 R C -0.532 175.060 176.300 -1.180 0.000 0.980 144 R CA -1.129 54.512 56.100 -0.765 0.000 0.891 144 R CB 2.113 32.180 30.300 -0.388 0.000 1.188 144 R HN 0.529 nan 8.270 nan 0.000 0.450 145 K N 4.392 124.391 120.400 -0.668 0.000 2.412 145 K HA 0.117 4.437 4.320 0.000 0.000 0.284 145 K C -1.882 174.532 176.600 -0.309 0.000 1.046 145 K CA -1.088 54.963 56.287 -0.393 0.000 0.999 145 K CB 0.475 32.919 32.500 -0.093 0.000 0.941 145 K HN 0.223 nan 8.250 nan 0.000 0.474 146 P HA 0.014 nan 4.420 nan 0.000 0.265 146 P C -0.502 176.753 177.300 -0.075 0.000 1.222 146 P CA -0.057 62.953 63.100 -0.150 0.000 0.767 146 P CB 0.816 32.472 31.700 -0.073 0.000 0.801 147 R N 2.275 122.730 120.500 -0.075 0.000 2.265 147 R HA 0.117 4.457 4.340 0.000 0.000 0.194 147 R C 1.366 177.649 176.300 -0.028 0.000 0.931 147 R CA 0.077 56.151 56.100 -0.045 0.000 1.032 147 R CB -0.516 29.754 30.300 -0.050 0.000 0.980 147 R HN 0.524 nan 8.270 nan 0.000 0.497 148 G N 2.184 110.965 108.800 -0.031 0.000 2.224 148 G HA2 -0.112 3.848 3.960 0.000 0.000 0.239 148 G HA3 -0.112 3.848 3.960 0.000 0.000 0.239 148 G C 0.746 175.641 174.900 -0.008 0.000 1.240 148 G CA -0.217 44.872 45.100 -0.020 0.000 0.896 148 G HN 0.136 nan 8.290 nan 0.000 0.496 149 Q N 1.559 121.356 119.800 -0.006 0.000 2.226 149 Q HA -0.058 4.282 4.340 0.000 0.000 0.204 149 Q C 2.266 178.268 176.000 0.004 0.000 0.975 149 Q CA 1.079 56.882 55.803 0.000 0.000 0.866 149 Q CB 0.030 28.768 28.738 -0.001 0.000 0.915 149 Q HN 0.734 nan 8.270 nan 0.000 0.440 150 L N -0.124 121.100 121.223 0.002 0.000 2.693 150 L HA 0.188 4.528 4.340 0.000 0.000 0.235 150 L C 0.864 177.738 176.870 0.007 0.000 1.127 150 L CA -0.374 54.468 54.840 0.005 0.000 0.914 150 L CB 0.433 42.493 42.059 0.002 0.000 1.193 150 L HN -0.128 nan 8.230 nan 0.000 0.502 151 S N 0.986 116.689 115.700 0.005 0.000 2.673 151 S HA -0.056 4.414 4.470 0.000 0.000 0.308 151 S C 1.478 176.092 174.600 0.022 0.000 1.246 151 S CA -0.218 57.987 58.200 0.008 0.000 1.077 151 S CB 0.408 63.610 63.200 0.003 0.000 0.814 151 S HN 0.159 nan 8.310 nan 0.000 0.503 152 K N 4.297 124.712 120.400 0.025 0.000 2.026 152 K HA -0.157 4.163 4.320 0.000 0.000 0.208 152 K C 2.127 178.758 176.600 0.052 0.000 1.048 152 K CA 1.686 57.994 56.287 0.035 0.000 0.929 152 K CB -0.648 31.872 32.500 0.033 0.000 0.713 152 K HN 0.867 nan 8.250 nan 0.000 0.439 153 Q N 0.932 120.770 119.800 0.063 0.000 2.084 153 Q HA -0.130 4.210 4.340 0.000 0.000 0.202 153 Q C 2.300 178.362 176.000 0.103 0.000 0.978 153 Q CA 1.199 57.060 55.803 0.097 0.000 0.844 153 Q CB 0.037 28.848 28.738 0.121 0.000 0.898 153 Q HN 0.164 nan 8.270 nan 0.000 0.426 154 R N 0.214 120.760 120.500 0.076 0.000 2.096 154 R HA -0.107 4.233 4.340 0.000 0.000 0.235 154 R C 1.861 178.204 176.300 0.071 0.000 1.127 154 R CA 1.407 57.551 56.100 0.074 0.000 0.968 154 R CB 0.023 30.348 30.300 0.040 0.000 0.861 154 R HN 0.225 nan 8.270 nan 0.000 0.440 155 R N -0.805 119.730 120.500 0.057 0.000 2.323 155 R HA 0.036 4.376 4.340 0.000 0.000 0.198 155 R C 0.699 177.034 176.300 0.059 0.000 0.988 155 R CA 0.569 56.700 56.100 0.051 0.000 1.041 155 R CB 0.217 30.540 30.300 0.038 0.000 0.926 155 R HN 0.448 nan 8.270 nan 0.000 0.476 156 G N 1.771 110.616 108.800 0.075 0.000 2.289 156 G HA2 -0.264 3.696 3.960 0.000 0.000 0.280 156 G HA3 -0.264 3.696 3.960 0.000 0.000 0.280 156 G C -0.037 174.901 174.900 0.064 0.000 1.089 156 G CA -0.300 44.848 45.100 0.080 0.000 0.939 156 G HN 0.254 nan 8.290 nan 0.000 0.499 157 I N 0.475 121.081 120.570 0.059 0.000 2.352 157 I HA 0.169 4.339 4.170 0.000 0.000 0.290 157 I C 1.190 177.336 176.117 0.048 0.000 1.036 157 I CA -0.579 60.749 61.300 0.047 0.000 1.336 157 I CB 1.100 39.124 38.000 0.040 0.000 1.407 157 I HN 0.159 nan 8.210 nan 0.000 0.497 158 K N 5.435 125.859 120.400 0.040 0.000 2.466 158 K HA 0.022 4.342 4.320 0.000 0.000 0.278 158 K C 0.936 177.554 176.600 0.030 0.000 1.048 158 K CA 1.214 57.522 56.287 0.035 0.000 1.088 158 K CB 0.158 32.674 32.500 0.027 0.000 0.884 158 K HN 0.981 nan 8.250 nan 0.000 0.478 159 G N 4.091 112.908 108.800 0.029 0.000 2.238 159 G HA2 -0.180 3.780 3.960 0.000 0.000 0.217 159 G HA3 -0.180 3.780 3.960 0.000 0.000 0.217 159 G C 0.666 175.585 174.900 0.032 0.000 0.996 159 G CA -0.136 44.977 45.100 0.021 0.000 0.632 159 G HN 0.597 nan 8.290 nan 0.000 0.503 160 K N 1.297 121.727 120.400 0.049 0.000 2.444 160 K HA 0.444 4.764 4.320 0.000 0.000 0.193 160 K C 1.186 177.841 176.600 0.092 0.000 1.024 160 K CA 1.016 57.345 56.287 0.070 0.000 1.077 160 K CB 0.110 32.654 32.500 0.073 0.000 0.833 160 K HN 1.762 nan 8.250 nan 0.000 0.517 161 G N 1.657 110.498 108.800 0.069 0.000 2.697 161 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 -1.305 173.641 174.900 0.077 0.000 1.179 161 G CA -0.958 44.181 45.100 0.064 0.000 0.765 161 G HN 0.052 nan 8.290 nan 0.000 0.649 162 D N 0.617 121.003 120.400 -0.023 0.000 2.389 162 D HA 0.442 5.082 4.640 0.000 0.000 0.247 162 D C 0.601 176.972 176.300 0.119 0.000 1.128 162 D CA 0.659 54.655 54.000 -0.006 0.000 0.884 162 D CB 1.451 42.102 40.800 -0.248 0.000 1.194 162 D HN 0.334 nan 8.370 nan 0.000 0.441 163 T N 1.325 115.999 114.554 0.200 0.000 2.806 163 T HA 0.176 4.526 4.350 0.000 0.000 0.290 163 T C 0.246 174.937 174.700 -0.015 0.000 0.966 163 T CA -0.616 61.619 62.100 0.226 0.000 1.060 163 T CB 0.858 69.888 68.868 0.270 0.000 0.927 163 T HN -0.003 nan 8.240 nan 0.000 0.485 164 V N 6.173 125.813 119.914 -0.455 0.000 2.509 164 V HA 0.120 4.240 4.120 0.000 0.000 0.297 164 V C 0.503 176.457 176.094 -0.233 0.000 1.014 164 V CA 0.767 62.572 62.300 -0.825 0.000 1.127 164 V CB -0.180 30.990 31.823 -1.089 0.000 0.925 164 V HN 0.853 nan 8.190 nan 0.000 0.480 165 E N 2.822 122.982 120.200 -0.066 0.000 2.416 165 E HA 0.609 4.959 4.350 0.000 0.000 0.273 165 E C 0.539 177.218 176.600 0.132 0.000 0.935 165 E CA -0.471 56.004 56.400 0.124 0.000 0.784 165 E CB 1.866 31.730 29.700 0.273 0.000 1.301 165 E HN 0.501 nan 8.360 nan 0.000 0.454 166 A N 0.964 123.828 122.820 0.072 0.000 2.172 166 A HA -0.016 4.304 4.320 0.000 0.000 0.216 166 A C 1.787 179.402 177.584 0.051 0.000 1.154 166 A CA 1.479 53.543 52.037 0.046 0.000 0.701 166 A CB -0.703 18.310 19.000 0.021 0.000 0.789 166 A HN 0.672 nan 8.150 nan 0.000 0.465 167 G N -1.783 107.042 108.800 0.043 0.000 2.598 167 G HA2 -0.025 3.935 3.960 0.000 0.000 0.215 167 G HA3 -0.025 3.935 3.960 0.000 0.000 0.215 167 G C 0.972 175.767 174.900 -0.175 0.000 1.131 167 G CA 0.575 45.621 45.100 -0.090 0.000 0.785 167 G HN 0.487 nan 8.290 nan 0.000 0.539 168 F N 0.523 120.481 119.950 0.014 0.000 2.776 168 F HA 0.343 4.870 4.527 0.000 0.000 0.300 168 F C 1.512 177.325 175.800 0.022 0.000 1.116 168 F CA -0.438 57.592 58.000 0.049 0.000 1.375 168 F CB 0.219 39.303 39.000 0.140 0.000 1.109 168 F HN -0.194 nan 8.300 nan 0.000 0.585 169 R N 1.441 122.021 120.500 0.132 0.000 2.697 169 R HA 0.019 4.359 4.340 0.000 0.000 0.265 169 R C 0.688 177.021 176.300 0.056 0.000 1.009 169 R CA 0.201 56.343 56.100 0.071 0.000 1.099 169 R CB 0.166 30.486 30.300 0.034 0.000 0.965 169 R HN 0.207 nan 8.270 nan 0.000 0.428 170 S N 2.335 118.064 115.700 0.048 0.000 2.652 170 S HA 0.434 4.904 4.470 0.000 0.000 0.270 170 S C -2.384 172.232 174.600 0.025 0.000 1.243 170 S CA -1.440 56.784 58.200 0.040 0.000 0.999 170 S CB 1.008 64.233 63.200 0.042 0.000 0.973 170 S HN 0.279 nan 8.310 nan 0.000 0.544 171 P HA 0.173 nan 4.420 nan 0.000 0.263 171 P C 0.755 178.065 177.300 0.017 0.000 1.195 171 P CA 0.039 63.148 63.100 0.015 0.000 0.762 171 P CB 0.157 31.866 31.700 0.014 0.000 0.799 172 T N 3.027 117.589 114.554 0.013 0.000 2.592 172 T HA -0.314 4.036 4.350 0.000 0.000 0.267 172 T C 1.787 176.497 174.700 0.016 0.000 1.060 172 T CA 2.292 64.400 62.100 0.014 0.000 1.167 172 T CB -0.755 68.120 68.868 0.010 0.000 0.863 172 T HN 0.498 nan 8.240 nan 0.000 0.431 173 A N -0.256 122.572 122.820 0.014 0.000 2.032 173 A HA -0.024 4.296 4.320 0.000 0.000 0.221 173 A C 2.359 179.954 177.584 0.018 0.000 1.165 173 A CA 1.727 53.773 52.037 0.014 0.000 0.645 173 A CB -0.507 18.499 19.000 0.010 0.000 0.807 173 A HN 0.427 nan 8.150 nan 0.000 0.453 174 V N -1.446 118.481 119.914 0.021 0.000 3.451 174 V HA 0.209 4.329 4.120 0.000 0.000 0.288 174 V C 0.861 176.975 176.094 0.034 0.000 1.502 174 V CA -0.213 62.102 62.300 0.026 0.000 1.026 174 V CB -0.362 31.475 31.823 0.023 0.000 0.840 174 V HN 0.563 nan 8.190 nan 0.000 0.437 175 R N 0.718 121.237 120.500 0.031 0.000 2.504 175 R HA 0.238 4.578 4.340 0.000 0.000 0.291 175 R C 1.241 177.563 176.300 0.037 0.000 0.974 175 R CA 1.411 57.530 56.100 0.032 0.000 1.077 175 R CB -0.067 30.249 30.300 0.027 0.000 0.926 175 R HN 0.613 nan 8.270 nan 0.000 0.407 176 G N 3.064 111.888 108.800 0.040 0.000 2.176 176 G HA2 -0.292 3.668 3.960 0.000 0.000 0.253 176 G HA3 -0.292 3.668 3.960 0.000 0.000 0.253 176 G C -0.061 174.879 174.900 0.066 0.000 0.979 176 G CA 0.191 45.319 45.100 0.047 0.000 0.641 176 G HN 0.579 nan 8.290 nan 0.000 0.530 177 K N 0.565 121.008 120.400 0.072 0.000 2.237 177 K HA 0.293 4.613 4.320 0.000 0.000 0.270 177 K C 0.674 177.355 176.600 0.134 0.000 1.015 177 K CA -0.731 55.620 56.287 0.107 0.000 0.949 177 K CB 0.504 33.056 32.500 0.088 0.000 0.976 177 K HN 0.383 nan 8.250 nan 0.000 0.472 178 H N 4.175 123.295 119.070 0.083 0.000 2.852 178 H HA 0.008 4.564 4.556 0.000 0.000 0.362 178 H C -1.658 173.712 175.328 0.070 0.000 1.122 178 H CA -1.142 54.958 56.048 0.086 0.000 1.419 178 H CB 1.142 30.981 29.762 0.129 0.000 1.401 178 H HN 0.411 nan 8.280 nan 0.000 0.609 179 P HA -0.176 nan 4.420 nan 0.000 0.221 179 P C 1.334 178.693 177.300 0.099 0.000 1.145 179 P CA 1.609 64.678 63.100 -0.053 0.000 0.795 179 P CB 0.052 31.665 31.700 -0.144 0.000 0.775 180 S N -1.307 114.632 115.700 0.399 0.000 2.453 180 S HA 0.119 4.589 4.470 0.000 0.000 0.231 180 S C 1.794 176.404 174.600 0.016 0.000 1.005 180 S CA 1.198 59.539 58.200 0.234 0.000 0.949 180 S CB -1.113 62.280 63.200 0.322 0.000 0.774 180 S HN 0.321 nan 8.310 nan 0.000 0.510 181 G N -0.225 108.618 108.800 0.070 0.000 2.231 181 G HA2 -0.170 3.790 3.960 0.000 0.000 0.206 181 G HA3 -0.170 3.790 3.960 0.000 0.000 0.206 181 G C 0.014 174.903 174.900 -0.018 0.000 0.996 181 G CA -0.247 44.831 45.100 -0.037 0.000 0.645 181 G HN 0.492 nan 8.290 nan 0.000 0.498 182 F N 1.724 121.702 119.950 0.048 0.000 2.444 182 F HA 0.482 5.009 4.527 0.000 0.000 0.331 182 F C 0.928 176.749 175.800 0.035 0.000 1.167 182 F CA -0.265 57.739 58.000 0.008 0.000 1.262 182 F CB 0.643 39.603 39.000 -0.066 0.000 1.196 182 F HN -0.099 nan 8.300 nan 0.000 0.583 183 E N 2.166 122.532 120.200 0.277 0.000 2.174 183 E HA 0.159 4.509 4.350 0.000 0.000 0.282 183 E C -0.613 176.044 176.600 0.095 0.000 0.992 183 E CA -0.387 56.103 56.400 0.150 0.000 0.803 183 E CB 1.321 31.085 29.700 0.106 0.000 1.090 183 E HN 0.572 nan 8.360 nan 0.000 0.396 184 E N 1.102 121.347 120.200 0.074 0.000 2.366 184 E HA 0.298 4.648 4.350 0.000 0.000 0.266 184 E C -0.615 175.982 176.600 -0.004 0.000 1.051 184 E CA -0.394 56.016 56.400 0.017 0.000 0.884 184 E CB 1.501 31.228 29.700 0.045 0.000 1.006 184 E HN 0.091 nan 8.360 nan 0.000 0.417 185 V N 3.114 123.003 119.914 -0.042 0.000 2.524 185 V HA 0.207 4.327 4.120 0.000 0.000 0.297 185 V C -0.228 175.830 176.094 -0.061 0.000 1.035 185 V CA -0.816 61.461 62.300 -0.039 0.000 0.867 185 V CB 1.532 33.328 31.823 -0.044 0.000 1.004 185 V HN 0.558 nan 8.190 nan 0.000 0.426 186 R N 3.459 123.928 120.500 -0.051 0.000 2.421 186 R HA 0.452 4.792 4.340 0.000 0.000 0.305 186 R C -0.933 175.268 176.300 -0.166 0.000 1.039 186 R CA 0.291 56.325 56.100 -0.110 0.000 1.003 186 R CB 0.734 30.997 30.300 -0.062 0.000 0.959 186 R HN 0.514 nan 8.270 nan 0.000 0.427 187 V N 5.831 125.595 119.914 -0.250 0.000 2.487 187 V HA 0.241 4.361 4.120 0.000 0.000 0.298 187 V C 0.254 176.148 176.094 -0.332 0.000 1.028 187 V CA -0.520 61.654 62.300 -0.210 0.000 0.860 187 V CB 1.628 33.384 31.823 -0.111 0.000 0.991 187 V HN 0.931 nan 8.190 nan 0.000 0.427 188 H N 4.087 123.151 119.070 -0.010 0.000 2.729 188 H HA 0.270 4.826 4.556 0.000 0.000 0.263 188 H C 0.480 175.803 175.328 -0.008 0.000 0.961 188 H CA 0.449 56.492 56.048 -0.007 0.000 1.217 188 H CB 0.919 30.678 29.762 -0.004 0.000 1.447 188 H HN 0.784 nan 8.280 nan 0.000 0.496 189 N N -1.043 117.708 118.700 0.086 0.000 3.277 189 N HA 0.041 4.781 4.740 0.000 0.000 0.278 189 N C 0.412 175.933 175.510 0.018 0.000 1.544 189 N CA -0.491 52.586 53.050 0.045 0.000 0.869 189 N CB 1.765 40.282 38.487 0.050 0.000 1.584 189 N HN -0.263 nan 8.380 nan 0.000 0.564 190 V N 0.587 120.507 119.914 0.009 0.000 2.358 190 V HA -0.172 3.948 4.120 0.000 0.000 0.246 190 V C 1.436 177.530 176.094 0.001 0.000 1.047 190 V CA 1.748 64.048 62.300 -0.001 0.000 1.035 190 V CB -0.726 31.095 31.823 -0.003 0.000 0.658 190 V HN 0.638 nan 8.190 nan 0.000 0.452 191 D N -0.013 120.392 120.400 0.008 0.000 2.350 191 D HA -0.134 4.506 4.640 0.000 0.000 0.216 191 D C 1.612 177.919 176.300 0.011 0.000 0.968 191 D CA 0.861 54.866 54.000 0.008 0.000 0.894 191 D CB -0.134 40.672 40.800 0.010 0.000 0.909 191 D HN 0.434 nan 8.370 nan 0.000 0.520 192 D N 0.092 120.503 120.400 0.017 0.000 2.277 192 D HA -0.007 4.633 4.640 0.000 0.000 0.208 192 D C 2.190 178.490 176.300 -0.001 0.000 0.962 192 D CA 0.114 54.127 54.000 0.021 0.000 0.865 192 D CB 0.118 40.943 40.800 0.041 0.000 0.939 192 D HN 0.273 nan 8.370 nan 0.000 0.510 193 L N 0.485 121.701 121.223 -0.011 0.000 2.376 193 L HA -0.005 4.335 4.340 0.000 0.000 0.219 193 L C 1.133 177.992 176.870 -0.018 0.000 1.133 193 L CA 0.328 55.154 54.840 -0.024 0.000 0.816 193 L CB -0.121 41.921 42.059 -0.029 0.000 0.933 193 L HN -0.080 nan 8.230 nan 0.000 0.449 194 E N 0.128 120.322 120.200 -0.009 0.000 2.299 194 E HA 0.215 4.565 4.350 0.000 0.000 0.272 194 E C 0.919 177.517 176.600 -0.004 0.000 1.043 194 E CA 0.700 57.096 56.400 -0.006 0.000 0.895 194 E CB 0.388 30.087 29.700 -0.002 0.000 1.011 194 E HN 0.284 nan 8.360 nan 0.000 0.432 195 G N 2.820 111.617 108.800 -0.005 0.000 2.195 195 G HA2 -0.243 3.717 3.960 0.000 0.000 0.224 195 G HA3 -0.243 3.717 3.960 0.000 0.000 0.224 195 G C 0.085 174.983 174.900 -0.003 0.000 0.990 195 G CA -0.024 45.075 45.100 -0.002 0.000 0.639 195 G HN 0.519 nan 8.290 nan 0.000 0.514 196 V N 1.723 121.631 119.914 -0.011 0.000 2.530 196 V HA 0.467 4.587 4.120 0.000 0.000 0.282 196 V C 0.211 176.298 176.094 -0.013 0.000 1.048 196 V CA 0.087 62.377 62.300 -0.018 0.000 0.997 196 V CB 1.702 33.502 31.823 -0.038 0.000 0.987 196 V HN 0.353 nan 8.190 nan 0.000 0.477 197 D N 3.819 124.218 120.400 -0.001 0.000 2.428 197 D HA 0.298 4.938 4.640 0.000 0.000 0.221 197 D C 1.242 177.555 176.300 0.022 0.000 1.123 197 D CA -0.048 53.960 54.000 0.014 0.000 0.869 197 D CB 1.380 42.197 40.800 0.029 0.000 1.032 197 D HN 0.584 nan 8.370 nan 0.000 0.506 198 G N 3.262 112.067 108.800 0.009 0.000 2.564 198 G HA2 -0.231 3.729 3.960 0.000 0.000 0.216 198 G HA3 -0.231 3.729 3.960 0.000 0.000 0.216 198 G C 1.057 176.029 174.900 0.120 0.000 1.124 198 G CA 0.250 45.355 45.100 0.010 0.000 0.764 198 G HN 0.452 nan 8.290 nan 0.000 0.550 199 D N -0.320 120.156 120.400 0.126 0.000 2.201 199 D HA 0.009 4.649 4.640 0.000 0.000 0.209 199 D C 2.541 178.977 176.300 0.226 0.000 0.961 199 D CA 1.115 55.206 54.000 0.152 0.000 0.861 199 D CB -0.016 40.828 40.800 0.073 0.000 0.997 199 D HN 0.192 nan 8.370 nan 0.000 0.486 200 T N 0.656 115.328 114.554 0.196 0.000 2.953 200 T HA 0.088 4.438 4.350 0.000 0.000 0.247 200 T C 0.644 175.564 174.700 0.366 0.000 1.029 200 T CA 0.323 62.547 62.100 0.205 0.000 1.144 200 T CB 0.434 69.365 68.868 0.106 0.000 0.870 200 T HN 0.066 nan 8.240 nan 0.000 0.446 201 E N 0.686 121.006 120.200 0.200 0.000 2.214 201 E HA 0.675 5.025 4.350 0.000 0.000 0.274 201 E C -0.893 175.512 176.600 -0.325 0.000 0.977 201 E CA -0.742 55.687 56.400 0.049 0.000 0.827 201 E CB 1.729 31.427 29.700 -0.004 0.000 1.130 201 E HN 0.312 nan 8.360 nan 0.000 0.394 202 A N 1.814 124.316 122.820 -0.531 0.000 2.380 202 A HA 0.594 4.914 4.320 0.000 0.000 0.315 202 A C -0.954 176.410 177.584 -0.367 0.000 1.101 202 A CA -0.658 50.904 52.037 -0.793 0.000 0.771 202 A CB 1.622 19.901 19.000 -1.200 0.000 1.287 202 A HN 0.399 nan 8.150 nan 0.000 0.436 203 V N 1.199 120.932 119.914 -0.301 0.000 2.630 203 V HA 0.654 4.774 4.120 0.000 0.000 0.305 203 V C 0.020 176.023 176.094 -0.152 0.000 1.046 203 V CA -0.620 61.569 62.300 -0.185 0.000 0.934 203 V CB 1.663 33.397 31.823 -0.149 0.000 1.003 203 V HN 0.897 nan 8.190 nan 0.000 0.451 204 R N 5.163 125.593 120.500 -0.117 0.000 2.422 204 R HA 0.510 4.850 4.340 0.000 0.000 0.307 204 R C -1.041 175.193 176.300 -0.110 0.000 1.004 204 R CA -0.581 55.464 56.100 -0.092 0.000 0.882 204 R CB 0.969 31.233 30.300 -0.059 0.000 1.164 204 R HN 0.706 nan 8.270 nan 0.000 0.489 205 I N 4.127 124.638 120.570 -0.098 0.000 2.517 205 I HA 0.102 4.272 4.170 0.000 0.000 0.285 205 I C 0.936 176.984 176.117 -0.116 0.000 1.106 205 I CA -0.040 61.192 61.300 -0.113 0.000 1.402 205 I CB 1.132 39.090 38.000 -0.071 0.000 1.399 205 I HN 0.676 nan 8.210 nan 0.000 0.535 206 A N 5.089 127.787 122.820 -0.203 0.000 2.584 206 A HA 0.020 4.340 4.320 0.000 0.000 0.239 206 A C 1.600 179.159 177.584 -0.041 0.000 1.043 206 A CA 0.499 52.449 52.037 -0.146 0.000 0.756 206 A CB 0.148 19.017 19.000 -0.220 0.000 0.963 206 A HN 0.964 nan 8.150 nan 0.000 0.511 207 S N 2.556 118.250 115.700 -0.010 0.000 2.387 207 S HA -0.267 4.203 4.470 0.000 0.000 0.230 207 S C 1.724 176.336 174.600 0.020 0.000 1.035 207 S CA 1.718 59.923 58.200 0.008 0.000 1.014 207 S CB -0.393 62.815 63.200 0.014 0.000 0.836 207 S HN 0.785 nan 8.310 nan 0.000 0.466 208 K N 0.870 121.292 120.400 0.037 0.000 2.113 208 K HA -0.018 4.302 4.320 0.000 0.000 0.208 208 K C 0.136 176.760 176.600 0.040 0.000 1.047 208 K CA 0.944 57.258 56.287 0.045 0.000 0.928 208 K CB -0.617 31.924 32.500 0.067 0.000 0.716 208 K HN 0.311 nan 8.250 nan 0.000 0.446 209 V N 1.758 121.697 119.914 0.042 0.000 2.644 209 V HA -0.030 4.090 4.120 0.000 0.000 0.305 209 V C 1.036 177.142 176.094 0.020 0.000 1.053 209 V CA 0.228 62.547 62.300 0.033 0.000 1.186 209 V CB 0.555 32.391 31.823 0.021 0.000 0.895 209 V HN 0.346 nan 8.190 nan 0.000 0.490 210 G N 3.108 111.919 108.800 0.019 0.000 2.599 210 G HA2 0.436 4.396 3.960 0.000 0.000 0.264 210 G HA3 0.436 4.396 3.960 0.000 0.000 0.264 210 G C 1.052 175.959 174.900 0.011 0.000 1.200 210 G CA -0.054 45.055 45.100 0.014 0.000 0.896 210 G HN 1.032 nan 8.290 nan 0.000 0.536 211 A N 0.266 123.092 122.820 0.011 0.000 1.908 211 A HA -0.125 4.195 4.320 0.000 0.000 0.218 211 A C 2.337 179.924 177.584 0.005 0.000 1.181 211 A CA 1.992 54.034 52.037 0.009 0.000 0.627 211 A CB -0.471 18.535 19.000 0.011 0.000 0.818 211 A HN 0.702 nan 8.150 nan 0.000 0.445 212 R N -0.209 120.295 120.500 0.006 0.000 2.070 212 R HA -0.181 4.159 4.340 0.000 0.000 0.233 212 R C 2.300 178.601 176.300 0.002 0.000 1.137 212 R CA 2.075 58.177 56.100 0.004 0.000 0.945 212 R CB -0.328 29.975 30.300 0.004 0.000 0.845 212 R HN 0.514 nan 8.270 nan 0.000 0.430 213 K N 0.112 120.514 120.400 0.004 0.000 2.148 213 K HA -0.120 4.200 4.320 0.000 0.000 0.204 213 K C 2.262 178.861 176.600 -0.001 0.000 1.050 213 K CA 1.156 57.445 56.287 0.004 0.000 0.942 213 K CB 0.036 32.542 32.500 0.010 0.000 0.724 213 K HN 0.155 nan 8.250 nan 0.000 0.446 214 R N 0.561 121.060 120.500 -0.002 0.000 2.091 214 R HA -0.173 4.167 4.340 0.000 0.000 0.238 214 R C 2.269 178.561 176.300 -0.014 0.000 1.136 214 R CA 1.859 57.954 56.100 -0.009 0.000 0.959 214 R CB -0.185 30.112 30.300 -0.005 0.000 0.856 214 R HN 0.369 nan 8.270 nan 0.000 0.437 215 E N 0.599 120.793 120.200 -0.011 0.000 2.097 215 E HA -0.242 4.108 4.350 0.000 0.000 0.196 215 E C 1.989 178.579 176.600 -0.017 0.000 1.000 215 E CA 1.339 57.730 56.400 -0.014 0.000 0.804 215 E CB 0.129 29.823 29.700 -0.009 0.000 0.740 215 E HN 0.263 nan 8.360 nan 0.000 0.454 216 R N 0.013 120.505 120.500 -0.013 0.000 2.062 216 R HA -0.072 4.268 4.340 0.000 0.000 0.231 216 R C 2.595 178.884 176.300 -0.018 0.000 1.136 216 R CA 1.468 57.560 56.100 -0.013 0.000 0.948 216 R CB -0.356 29.939 30.300 -0.008 0.000 0.845 216 R HN 0.288 nan 8.270 nan 0.000 0.430 217 I N 1.062 121.621 120.570 -0.019 0.000 2.163 217 I HA -0.293 3.877 4.170 0.000 0.000 0.243 217 I C 2.166 178.261 176.117 -0.036 0.000 1.085 217 I CA 1.541 62.825 61.300 -0.026 0.000 1.347 217 I CB -0.347 37.637 38.000 -0.027 0.000 1.044 217 I HN 0.260 nan 8.210 nan 0.000 0.408 218 E N 0.700 120.877 120.200 -0.038 0.000 2.051 218 E HA -0.279 4.071 4.350 0.000 0.000 0.192 218 E C 2.078 178.650 176.600 -0.046 0.000 0.991 218 E CA 1.764 58.136 56.400 -0.048 0.000 0.799 218 E CB -0.114 29.557 29.700 -0.049 0.000 0.748 218 E HN 0.662 nan 8.360 nan 0.000 0.449 219 E N 0.830 121.008 120.200 -0.037 0.000 2.107 219 E HA -0.203 4.147 4.350 0.000 0.000 0.191 219 E C 1.905 178.486 176.600 -0.031 0.000 0.982 219 E CA 1.019 57.399 56.400 -0.034 0.000 0.809 219 E CB -0.083 29.601 29.700 -0.027 0.000 0.756 219 E HN 0.002 nan 8.360 nan 0.000 0.459 220 E N 0.877 121.059 120.200 -0.029 0.000 2.268 220 E HA -0.048 4.302 4.350 0.000 0.000 0.195 220 E C 1.786 178.366 176.600 -0.032 0.000 0.995 220 E CA 1.223 57.607 56.400 -0.026 0.000 0.836 220 E CB -0.154 29.534 29.700 -0.022 0.000 0.763 220 E HN 0.440 nan 8.360 nan 0.000 0.491 221 A N 0.274 123.069 122.820 -0.041 0.000 1.898 221 A HA -0.117 4.203 4.320 0.000 0.000 0.214 221 A C 2.143 179.696 177.584 -0.052 0.000 1.183 221 A CA 1.374 53.379 52.037 -0.053 0.000 0.622 221 A CB -0.465 18.495 19.000 -0.068 0.000 0.824 221 A HN 0.331 nan 8.150 nan 0.000 0.444 222 E N -0.003 120.168 120.200 -0.049 0.000 2.110 222 E HA -0.238 4.112 4.350 0.000 0.000 0.193 222 E C 1.144 177.725 176.600 -0.032 0.000 0.988 222 E CA 1.361 57.734 56.400 -0.044 0.000 0.804 222 E CB -0.121 29.553 29.700 -0.043 0.000 0.745 222 E HN 0.504 nan 8.360 nan 0.000 0.458 223 D N 0.380 120.763 120.400 -0.029 0.000 2.104 223 D HA -0.149 4.491 4.640 0.000 0.000 0.194 223 D C 1.548 177.836 176.300 -0.020 0.000 0.994 223 D CA 1.515 55.502 54.000 -0.021 0.000 0.830 223 D CB -0.305 40.484 40.800 -0.019 0.000 0.959 223 D HN 0.287 nan 8.370 nan 0.000 0.452 224 A N -0.171 122.635 122.820 -0.024 0.000 2.252 224 A HA 0.382 4.702 4.320 0.000 0.000 0.207 224 A C 1.537 179.108 177.584 -0.022 0.000 1.194 224 A CA 0.893 52.917 52.037 -0.021 0.000 0.809 224 A CB -0.592 18.393 19.000 -0.025 0.000 0.814 224 A HN 0.253 nan 8.150 nan 0.000 0.482 225 G N -0.360 108.426 108.800 -0.023 0.000 2.295 225 G HA2 -0.231 3.729 3.960 0.000 0.000 0.287 225 G HA3 -0.231 3.729 3.960 0.000 0.000 0.287 225 G C -0.114 174.766 174.900 -0.032 0.000 1.055 225 G CA 0.541 45.630 45.100 -0.019 0.000 0.922 225 G HN 0.572 nan 8.290 nan 0.000 0.503 226 I N -0.417 120.115 120.570 -0.062 0.000 2.406 226 I HA 0.412 4.582 4.170 0.000 0.000 0.290 226 I C 0.752 176.781 176.117 -0.147 0.000 0.999 226 I CA -1.113 60.118 61.300 -0.115 0.000 1.124 226 I CB 1.685 39.614 38.000 -0.118 0.000 1.289 226 I HN 0.223 nan 8.210 nan 0.000 0.441 227 R N 4.958 125.321 120.500 -0.230 0.000 2.539 227 R HA 0.489 4.829 4.340 0.000 0.000 0.275 227 R C -1.314 174.840 176.300 -0.243 0.000 1.077 227 R CA -0.285 55.681 56.100 -0.224 0.000 1.097 227 R CB 1.111 31.249 30.300 -0.269 0.000 1.018 227 R HN 0.474 nan 8.270 nan 0.000 0.483 228 V N 7.009 126.822 119.914 -0.169 0.000 2.334 228 V HA 0.121 4.241 4.120 0.000 0.000 0.281 228 V C 1.193 177.213 176.094 -0.122 0.000 1.016 228 V CA -0.483 61.730 62.300 -0.144 0.000 0.832 228 V CB 1.485 33.246 31.823 -0.104 0.000 0.999 228 V HN 0.870 nan 8.190 nan 0.000 0.439 229 L N 3.469 124.610 121.223 -0.136 0.000 2.127 229 L HA -0.073 4.267 4.340 0.000 0.000 0.211 229 L C 1.216 178.084 176.870 -0.003 0.000 1.089 229 L CA 1.155 55.941 54.840 -0.090 0.000 0.757 229 L CB -0.151 41.843 42.059 -0.107 0.000 0.899 229 L HN 0.866 nan 8.230 nan 0.000 0.434 230 N N -0.161 118.536 118.700 -0.006 0.000 3.012 230 N HA 0.257 4.997 4.740 0.000 0.000 0.270 230 N C -2.767 172.760 175.510 0.029 0.000 1.469 230 N CA -1.445 51.627 53.050 0.037 0.000 0.928 230 N CB 0.171 38.675 38.487 0.029 0.000 1.219 230 N HN 0.055 nan 8.380 nan 0.000 0.492 231 P HA 0.159 nan 4.420 nan 0.000 0.276 231 P C -0.329 176.969 177.300 -0.002 0.000 1.244 231 P CA -0.003 63.068 63.100 -0.048 0.000 0.801 231 P CB 0.992 32.596 31.700 -0.160 0.000 1.006 232 T N 1.990 116.512 114.554 -0.054 0.000 2.817 232 T HA 0.245 4.595 4.350 0.000 0.000 0.293 232 T C -0.443 174.212 174.700 -0.074 0.000 0.964 232 T CA 0.285 62.396 62.100 0.018 0.000 1.085 232 T CB -0.239 68.629 68.868 0.000 0.000 0.921 232 T HN 0.165 nan 8.240 nan 0.000 0.502 233 Y N 2.655 122.953 120.300 -0.003 0.000 2.404 233 Y HA 0.426 4.976 4.550 0.000 0.000 0.344 233 Y C 0.321 176.220 175.900 -0.001 0.000 0.970 233 Y CA -0.685 57.415 58.100 -0.001 0.000 1.180 233 Y CB 0.394 38.854 38.460 0.001 0.000 1.138 233 Y HN 0.304 nan 8.280 nan 0.000 0.510 234 V N 3.066 123.008 119.914 0.047 0.000 2.834 234 V HA 0.352 4.472 4.120 0.000 0.000 0.313 234 V C -0.403 175.717 176.094 0.043 0.000 1.060 234 V CA -1.344 60.977 62.300 0.036 0.000 0.989 234 V CB 1.765 33.588 31.823 -0.001 0.000 1.041 234 V HN 0.518 nan 8.190 nan 0.000 0.459 235 E N 1.931 122.153 120.200 0.037 0.000 2.180 235 E HA 0.510 4.860 4.350 0.000 0.000 0.283 235 E C -0.504 176.108 176.600 0.019 0.000 1.061 235 E CA -0.004 56.416 56.400 0.032 0.000 0.861 235 E CB 1.073 30.789 29.700 0.027 0.000 1.056 235 E HN 0.402 nan 8.360 nan 0.000 0.407 236 V N 0.000 119.925 119.914 0.019 0.000 2.409 236 V HA 0.000 4.120 4.120 0.000 0.000 0.244 236 V CA 0.000 62.306 62.300 0.010 0.000 1.235 236 V CB 0.000 31.825 31.823 0.004 0.000 1.184 236 V HN 0.000 nan 8.190 nan 0.000 0.556