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 3cpw_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 1.156 121.371 120.200 0.025 0.000 2.416 96 E HA 0.719 5.069 4.350 0.000 0.000 0.273 96 E C -1.170 175.460 176.600 0.051 0.000 0.935 96 E CA -1.161 55.260 56.400 0.034 0.000 0.784 96 E CB 1.489 31.208 29.700 0.033 0.000 1.301 96 E HN 0.108 nan 8.360 nan 0.000 0.454 97 L N 1.566 122.834 121.223 0.075 0.000 2.397 97 L HA 0.270 4.610 4.340 0.000 0.000 0.271 97 L C -0.043 176.920 176.870 0.155 0.000 1.148 97 L CA -0.292 54.627 54.840 0.132 0.000 0.825 97 L CB 0.713 42.875 42.059 0.171 0.000 1.117 97 L HN 0.490 nan 8.230 nan 0.000 0.456 98 Q N 2.473 122.345 119.800 0.120 0.000 2.271 98 Q HA 0.470 4.810 4.340 0.000 0.000 0.268 98 Q C -0.882 175.001 176.000 -0.194 0.000 1.021 98 Q CA -0.567 55.242 55.803 0.010 0.000 0.802 98 Q CB 2.438 31.168 28.738 -0.012 0.000 1.282 98 Q HN 0.733 nan 8.270 nan 0.000 0.431 99 A N 2.855 125.387 122.820 -0.480 0.000 2.371 99 A HA 0.519 4.839 4.320 0.000 0.000 0.257 99 A C 0.129 177.494 177.584 -0.366 0.000 1.089 99 A CA -0.225 51.318 52.037 -0.823 0.000 0.794 99 A CB 0.492 18.838 19.000 -1.090 0.000 1.029 99 A HN 0.634 nan 8.150 nan 0.000 0.488 100 R N 0.521 120.844 120.500 -0.295 0.000 2.577 100 R HA 0.550 4.890 4.340 0.000 0.000 0.269 100 R C 0.882 177.093 176.300 -0.147 0.000 1.084 100 R CA 0.649 56.648 56.100 -0.168 0.000 1.163 100 R CB 0.484 30.709 30.300 -0.124 0.000 1.100 100 R HN 1.577 nan 8.270 nan 0.000 0.547 101 G N 0.451 109.189 108.800 -0.103 0.000 2.796 101 G HA2 -0.266 3.694 3.960 0.000 0.000 0.226 101 G HA3 -0.266 3.694 3.960 0.000 0.000 0.226 101 G C -0.383 174.470 174.900 -0.079 0.000 1.381 101 G CA -0.813 44.234 45.100 -0.089 0.000 0.867 101 G HN 0.485 nan 8.290 nan 0.000 0.552 102 L N 1.161 122.343 121.223 -0.068 0.000 2.384 102 L HA 0.219 4.559 4.340 0.000 0.000 0.258 102 L C 2.037 178.881 176.870 -0.043 0.000 1.266 102 L CA 0.141 54.954 54.840 -0.045 0.000 1.162 102 L CB -0.384 41.656 42.059 -0.032 0.000 1.375 102 L HN 0.684 nan 8.230 nan 0.000 0.420 103 T N -0.299 114.229 114.554 -0.045 0.000 2.867 103 T HA -0.097 4.253 4.350 0.000 0.000 0.268 103 T C 1.622 176.332 174.700 0.017 0.000 1.057 103 T CA 1.285 63.367 62.100 -0.029 0.000 1.136 103 T CB 0.061 68.905 68.868 -0.041 0.000 0.874 103 T HN 0.476 nan 8.240 nan 0.000 0.466 104 E N 0.908 121.123 120.200 0.025 0.000 2.442 104 E HA 0.102 4.452 4.350 0.000 0.000 0.195 104 E C 0.840 177.485 176.600 0.074 0.000 1.030 104 E CA 0.037 56.465 56.400 0.046 0.000 0.869 104 E CB 0.015 29.733 29.700 0.030 0.000 0.857 104 E HN 0.452 nan 8.360 nan 0.000 0.505 105 K N 1.663 122.117 120.400 0.089 0.000 2.524 105 K HA -0.000 4.320 4.320 0.000 0.000 0.279 105 K C -0.490 176.269 176.600 0.265 0.000 0.993 105 K CA 0.695 57.073 56.287 0.151 0.000 1.030 105 K CB 0.438 33.029 32.500 0.152 0.000 0.891 105 K HN -0.201 nan 8.250 nan 0.000 0.488 106 T N 6.359 120.995 114.554 0.137 0.000 2.863 106 T HA 0.413 4.763 4.350 0.000 0.000 0.285 106 T C -2.466 172.054 174.700 -0.300 0.000 1.009 106 T CA -1.330 60.724 62.100 -0.076 0.000 0.989 106 T CB 1.741 70.561 68.868 -0.080 0.000 1.004 106 T HN 0.573 nan 8.240 nan 0.000 0.455 107 P HA 0.292 nan 4.420 nan 0.000 0.276 107 P C -1.336 175.776 177.300 -0.313 0.000 1.252 107 P CA -0.527 62.137 63.100 -0.727 0.000 0.802 107 P CB 0.714 31.708 31.700 -1.176 0.000 1.035 108 D N 1.375 121.673 120.400 -0.170 0.000 2.280 108 D HA 0.397 5.037 4.640 0.000 0.000 0.236 108 D C -0.549 175.696 176.300 -0.091 0.000 1.082 108 D CA -0.421 53.518 54.000 -0.102 0.000 0.834 108 D CB 1.043 41.812 40.800 -0.052 0.000 1.100 108 D HN 0.232 nan 8.370 nan 0.000 0.486 109 L N 1.313 122.486 121.223 -0.084 0.000 2.362 109 L HA 0.352 4.692 4.340 0.000 0.000 0.271 109 L C 0.897 177.741 176.870 -0.042 0.000 1.002 109 L CA -1.097 53.705 54.840 -0.064 0.000 0.818 109 L CB 2.034 44.049 42.059 -0.074 0.000 1.298 109 L HN 0.511 nan 8.230 nan 0.000 0.420 110 S N -0.484 115.198 115.700 -0.030 0.000 2.572 110 S HA -0.003 4.467 4.470 0.000 0.000 0.267 110 S C 0.586 175.173 174.600 -0.023 0.000 1.361 110 S CA -0.435 57.752 58.200 -0.021 0.000 1.009 110 S CB 0.663 63.854 63.200 -0.015 0.000 0.888 110 S HN 0.644 nan 8.310 nan 0.000 0.553 111 D N 0.686 121.075 120.400 -0.018 0.000 2.144 111 D HA -0.105 4.535 4.640 0.000 0.000 0.199 111 D C 1.754 178.044 176.300 -0.015 0.000 0.984 111 D CA 1.527 55.516 54.000 -0.018 0.000 0.834 111 D CB -0.274 40.518 40.800 -0.014 0.000 0.955 111 D HN 0.797 nan 8.370 nan 0.000 0.465 112 E N 0.878 121.070 120.200 -0.012 0.000 2.150 112 E HA -0.129 4.221 4.350 0.000 0.000 0.193 112 E C 1.228 177.822 176.600 -0.010 0.000 0.985 112 E CA 0.971 57.365 56.400 -0.009 0.000 0.814 112 E CB 0.023 29.719 29.700 -0.007 0.000 0.752 112 E HN 0.081 nan 8.360 nan 0.000 0.466 113 D N -0.688 119.704 120.400 -0.013 0.000 2.149 113 D HA 0.013 4.653 4.640 0.000 0.000 0.201 113 D C 1.640 177.928 176.300 -0.019 0.000 0.972 113 D CA 1.335 55.327 54.000 -0.014 0.000 0.835 113 D CB -0.230 40.559 40.800 -0.018 0.000 0.966 113 D HN 0.279 nan 8.370 nan 0.000 0.476 114 A N 0.374 123.179 122.820 -0.026 0.000 1.969 114 A HA -0.138 4.182 4.320 0.000 0.000 0.218 114 A C 2.112 179.684 177.584 -0.020 0.000 1.169 114 A CA 1.199 53.217 52.037 -0.031 0.000 0.635 114 A CB -0.354 18.624 19.000 -0.037 0.000 0.810 114 A HN 0.095 nan 8.150 nan 0.000 0.445 115 R N -0.252 120.240 120.500 -0.013 0.000 2.062 115 R HA -0.000 4.340 4.340 0.000 0.000 0.231 115 R C 1.957 178.258 176.300 0.001 0.000 1.136 115 R CA 1.379 57.475 56.100 -0.006 0.000 0.948 115 R CB -0.381 29.915 30.300 -0.006 0.000 0.845 115 R HN 0.492 nan 8.270 nan 0.000 0.430 116 L N 0.834 122.058 121.223 0.001 0.000 2.046 116 L HA -0.208 4.132 4.340 0.000 0.000 0.208 116 L C 2.548 179.428 176.870 0.016 0.000 1.077 116 L CA 0.789 55.634 54.840 0.007 0.000 0.747 116 L CB -0.579 41.483 42.059 0.005 0.000 0.896 116 L HN 0.294 nan 8.230 nan 0.000 0.432 117 L N -0.190 121.039 121.223 0.010 0.000 2.012 117 L HA -0.207 4.134 4.340 0.000 0.000 0.210 117 L C 2.471 179.363 176.870 0.037 0.000 1.073 117 L CA 2.163 57.014 54.840 0.018 0.000 0.748 117 L CB -0.862 41.194 42.059 -0.004 0.000 0.891 117 L HN 0.133 nan 8.230 nan 0.000 0.431 118 T N -0.827 113.739 114.554 0.020 0.000 2.849 118 T HA -0.254 4.096 4.350 0.000 0.000 0.270 118 T C 1.741 176.489 174.700 0.079 0.000 1.066 118 T CA 1.622 63.746 62.100 0.040 0.000 1.130 118 T CB -0.172 68.702 68.868 0.010 0.000 0.864 118 T HN 0.524 nan 8.240 nan 0.000 0.481 119 Q N 0.825 120.654 119.800 0.049 0.000 2.049 119 Q HA -0.070 4.270 4.340 0.000 0.000 0.198 119 Q C 2.535 178.563 176.000 0.048 0.000 0.971 119 Q CA 1.051 56.878 55.803 0.040 0.000 0.833 119 Q CB -0.073 28.677 28.738 0.021 0.000 0.896 119 Q HN 0.383 nan 8.270 nan 0.000 0.434 120 R N -0.379 120.153 120.500 0.054 0.000 2.091 120 R HA -0.224 4.116 4.340 0.000 0.000 0.238 120 R C 2.393 178.732 176.300 0.065 0.000 1.136 120 R CA 1.792 57.924 56.100 0.053 0.000 0.959 120 R CB -0.482 29.850 30.300 0.054 0.000 0.856 120 R HN 0.494 nan 8.270 nan 0.000 0.437 121 H N 0.159 119.228 119.070 -0.002 0.000 2.495 121 H HA -0.055 4.501 4.556 0.000 0.000 0.287 121 H C 1.935 177.260 175.328 -0.004 0.000 1.033 121 H CA 1.298 57.343 56.048 -0.005 0.000 1.307 121 H CB 0.155 29.912 29.762 -0.009 0.000 1.401 121 H HN 0.213 nan 8.280 nan 0.000 0.555 122 R N 0.281 120.782 120.500 0.002 0.000 2.075 122 R HA -0.025 4.315 4.340 0.000 0.000 0.220 122 R C 2.269 178.531 176.300 -0.063 0.000 1.118 122 R CA 1.014 57.090 56.100 -0.040 0.000 0.986 122 R CB 0.019 30.340 30.300 0.035 0.000 0.884 122 R HN 0.138 nan 8.270 nan 0.000 0.439 123 V N 0.825 120.722 119.914 -0.028 0.000 2.307 123 V HA -0.015 4.105 4.120 0.000 0.000 0.245 123 V C 1.643 177.723 176.094 -0.023 0.000 1.045 123 V CA 1.515 63.803 62.300 -0.020 0.000 1.024 123 V CB -1.137 30.685 31.823 -0.003 0.000 0.651 123 V HN 0.787 nan 8.190 nan 0.000 0.449 124 G N 1.149 109.936 108.800 -0.023 0.000 2.575 124 G HA2 -0.281 3.679 3.960 0.000 0.000 0.267 124 G HA3 -0.281 3.679 3.960 0.000 0.000 0.267 124 G C -0.175 174.747 174.900 0.038 0.000 1.264 124 G CA 0.519 45.609 45.100 -0.018 0.000 0.935 124 G HN 0.953 nan 8.290 nan 0.000 0.568 125 K N -0.959 119.455 120.400 0.022 0.000 2.625 125 K HA 0.626 4.946 4.320 0.000 0.000 0.284 125 K C -3.081 173.446 176.600 -0.122 0.000 0.984 125 K CA -1.279 55.039 56.287 0.053 0.000 0.865 125 K CB 1.661 34.263 32.500 0.169 0.000 1.468 125 K HN 0.661 nan 8.250 nan 0.000 0.407 126 P HA 0.067 nan 4.420 nan 0.000 0.272 126 P C -0.013 176.945 177.300 -0.570 0.000 1.230 126 P CA -0.233 62.521 63.100 -0.576 0.000 0.788 126 P CB 0.800 31.942 31.700 -0.931 0.000 0.949 127 Q N -0.018 119.573 119.800 -0.348 0.000 2.181 127 Q HA -0.110 4.230 4.340 0.000 0.000 0.205 127 Q C 0.093 176.047 176.000 -0.076 0.000 0.980 127 Q CA 0.785 56.489 55.803 -0.165 0.000 0.862 127 Q CB -0.509 28.171 28.738 -0.097 0.000 0.905 127 Q HN 0.465 nan 8.270 nan 0.000 0.429 128 F N 0.815 120.667 119.950 -0.163 0.000 3.027 128 F HA -0.232 4.295 4.527 0.000 0.000 0.276 128 F C -0.149 175.689 175.800 0.063 0.000 0.967 128 F CA -0.381 57.475 58.000 -0.240 0.000 0.929 128 F CB -1.381 37.327 39.000 -0.487 0.000 0.873 128 F HN 0.153 nan 8.300 nan 0.000 0.787 129 N N 0.941 119.796 118.700 0.258 0.000 2.508 129 N HA 0.301 5.041 4.740 0.000 0.000 0.285 129 N C 0.335 176.062 175.510 0.362 0.000 1.144 129 N CA -0.755 52.403 53.050 0.180 0.000 0.978 129 N CB 0.905 39.252 38.487 -0.232 0.000 1.180 129 N HN 0.307 nan 8.380 nan 0.000 0.484 130 R N 1.033 121.645 120.500 0.187 0.000 2.638 130 R HA -0.089 4.251 4.340 0.000 0.000 0.268 130 R C 0.390 176.770 176.300 0.134 0.000 1.006 130 R CA -0.083 56.023 56.100 0.009 0.000 1.088 130 R CB 0.415 30.670 30.300 -0.074 0.000 0.950 130 R HN 0.570 nan 8.270 nan 0.000 0.419 131 Q N 3.652 123.459 119.800 0.011 0.000 2.286 131 Q HA -0.123 4.217 4.340 0.000 0.000 0.290 131 Q C -0.791 175.251 176.000 0.070 0.000 1.049 131 Q CA 0.290 56.145 55.803 0.087 0.000 0.923 131 Q CB 0.588 29.333 28.738 0.012 0.000 1.183 131 Q HN 0.717 nan 8.270 nan 0.000 0.383 132 D N 1.310 121.766 120.400 0.093 0.000 3.012 132 D HA -0.243 4.397 4.640 0.000 0.000 0.222 132 D C 0.848 177.012 176.300 -0.227 0.000 1.167 132 D CA 1.433 55.323 54.000 -0.184 0.000 0.854 132 D CB -1.430 39.267 40.800 -0.172 0.000 1.107 132 D HN 0.964 nan 8.370 nan 0.000 0.421 133 H N 0.086 119.155 119.070 -0.002 0.000 2.456 133 H HA -0.144 4.412 4.556 0.000 0.000 0.296 133 H C 1.718 177.049 175.328 0.004 0.000 1.079 133 H CA 1.970 58.022 56.048 0.007 0.000 1.322 133 H CB -0.618 29.185 29.762 0.068 0.000 1.388 133 H HN 0.648 nan 8.280 nan 0.000 0.538 134 H N 0.049 118.593 119.070 -0.876 0.000 2.548 134 H HA 0.236 4.792 4.556 0.000 0.000 0.268 134 H C 1.680 176.867 175.328 -0.235 0.000 0.975 134 H CA 0.253 55.956 56.048 -0.575 0.000 1.195 134 H CB 0.101 29.528 29.762 -0.559 0.000 1.397 134 H HN 0.243 nan 8.280 nan 0.000 0.572 135 K N -0.417 119.602 120.400 -0.635 0.000 2.323 135 K HA 0.105 4.425 4.320 0.000 0.000 0.197 135 K C 0.001 176.486 176.600 -0.192 0.000 1.043 135 K CA 0.307 56.365 56.287 -0.382 0.000 0.997 135 K CB 0.516 32.768 32.500 -0.413 0.000 0.807 135 K HN -0.023 nan 8.250 nan 0.000 0.497 136 K N 0.743 121.045 120.400 -0.163 0.000 2.541 136 K HA 0.190 4.510 4.320 0.000 0.000 0.250 136 K C -0.130 176.439 176.600 -0.051 0.000 0.950 136 K CA -0.239 55.995 56.287 -0.088 0.000 0.805 136 K CB 1.279 33.732 32.500 -0.079 0.000 1.166 136 K HN -0.242 nan 8.250 nan 0.000 0.430 137 K N 1.791 122.173 120.400 -0.030 0.000 2.152 137 K HA -0.194 4.126 4.320 0.000 0.000 0.206 137 K C 1.256 177.858 176.600 0.002 0.000 1.048 137 K CA 1.644 57.928 56.287 -0.005 0.000 0.933 137 K CB 0.061 32.560 32.500 -0.002 0.000 0.721 137 K HN 0.525 nan 8.250 nan 0.000 0.447 138 R N 0.446 120.941 120.500 -0.008 0.000 2.316 138 R HA 0.031 4.371 4.340 0.000 0.000 0.202 138 R C 0.152 176.451 176.300 -0.002 0.000 1.029 138 R CA 0.340 56.437 56.100 -0.005 0.000 1.018 138 R CB -0.044 30.249 30.300 -0.012 0.000 0.888 138 R HN -0.164 nan 8.270 nan 0.000 0.471 139 V N 2.822 122.736 119.914 0.000 0.000 2.333 139 V HA 0.159 4.279 4.120 0.000 0.000 0.274 139 V C 0.258 176.388 176.094 0.060 0.000 1.028 139 V CA -0.664 61.643 62.300 0.012 0.000 0.851 139 V CB 1.178 32.996 31.823 -0.007 0.000 1.000 139 V HN 0.446 nan 8.190 nan 0.000 0.456 140 S N 2.961 118.691 115.700 0.051 0.000 2.617 140 S HA 0.123 4.593 4.470 0.000 0.000 0.269 140 S C 1.274 175.919 174.600 0.075 0.000 1.292 140 S CA 0.241 58.481 58.200 0.067 0.000 1.010 140 S CB 1.418 64.638 63.200 0.034 0.000 0.944 140 S HN 0.661 nan 8.310 nan 0.000 0.536 141 T N 1.583 116.160 114.554 0.039 0.000 2.929 141 T HA -0.038 4.312 4.350 0.000 0.000 0.271 141 T C 1.033 175.705 174.700 -0.046 0.000 1.085 141 T CA 1.272 63.297 62.100 -0.126 0.000 1.125 141 T CB -0.659 68.101 68.868 -0.179 0.000 0.874 141 T HN 0.779 nan 8.240 nan 0.000 0.494 142 S N 1.354 117.061 115.700 0.011 0.000 2.563 142 S HA -0.007 4.463 4.470 0.000 0.000 0.294 142 S C -0.168 174.481 174.600 0.083 0.000 1.279 142 S CA -0.661 57.571 58.200 0.053 0.000 1.069 142 S CB -0.079 63.142 63.200 0.035 0.000 0.828 142 S HN 0.506 nan 8.310 nan 0.000 0.497 143 W N 6.637 127.923 121.300 -0.023 0.000 2.264 143 W HA 0.227 4.887 4.660 0.000 0.000 0.331 143 W C -0.326 176.184 176.519 -0.014 0.000 1.364 143 W CA -0.305 57.031 57.345 -0.015 0.000 1.253 143 W CB 0.364 29.806 29.460 -0.030 0.000 1.215 143 W HN 0.586 nan 8.180 nan 0.000 0.561 144 R N 5.102 124.963 120.500 -1.065 0.000 2.564 144 R HA 0.152 4.492 4.340 0.000 0.000 0.284 144 R C -0.540 175.062 176.300 -1.164 0.000 1.031 144 R CA -1.116 54.507 56.100 -0.795 0.000 0.904 144 R CB 1.957 32.013 30.300 -0.407 0.000 1.199 144 R HN 0.545 nan 8.270 nan 0.000 0.443 145 K N 4.352 124.398 120.400 -0.589 0.000 2.447 145 K HA 0.090 4.410 4.320 0.000 0.000 0.281 145 K C -1.867 174.575 176.600 -0.265 0.000 1.031 145 K CA -0.902 55.219 56.287 -0.277 0.000 1.019 145 K CB 0.464 32.962 32.500 -0.002 0.000 0.918 145 K HN 0.221 nan 8.250 nan 0.000 0.476 146 P HA 0.040 nan 4.420 nan 0.000 0.271 146 P C -0.678 176.590 177.300 -0.054 0.000 1.233 146 P CA 0.013 63.038 63.100 -0.126 0.000 0.764 146 P CB 0.862 32.532 31.700 -0.049 0.000 0.825 147 R N 2.063 122.527 120.500 -0.060 0.000 2.335 147 R HA 0.143 4.483 4.340 0.000 0.000 0.210 147 R C 1.293 177.581 176.300 -0.020 0.000 0.892 147 R CA -0.090 55.991 56.100 -0.032 0.000 1.048 147 R CB 0.102 30.378 30.300 -0.039 0.000 1.067 147 R HN 0.520 nan 8.270 nan 0.000 0.524 148 G N 1.823 110.608 108.800 -0.024 0.000 2.321 148 G HA2 -0.107 3.853 3.960 0.000 0.000 0.237 148 G HA3 -0.107 3.853 3.960 0.000 0.000 0.237 148 G C 0.790 175.688 174.900 -0.004 0.000 1.282 148 G CA -0.258 44.833 45.100 -0.015 0.000 0.886 148 G HN 0.094 nan 8.290 nan 0.000 0.528 149 Q N 1.493 121.292 119.800 -0.002 0.000 2.135 149 Q HA -0.093 4.247 4.340 0.000 0.000 0.204 149 Q C 2.411 178.416 176.000 0.007 0.000 0.981 149 Q CA 1.214 57.019 55.803 0.004 0.000 0.856 149 Q CB -0.103 28.637 28.738 0.002 0.000 0.902 149 Q HN 0.719 nan 8.270 nan 0.000 0.425 150 L N 0.245 121.471 121.223 0.004 0.000 2.607 150 L HA 0.170 4.510 4.340 0.000 0.000 0.228 150 L C 0.910 177.786 176.870 0.010 0.000 1.123 150 L CA -0.388 54.456 54.840 0.007 0.000 0.890 150 L CB 0.260 42.322 42.059 0.004 0.000 1.103 150 L HN -0.100 nan 8.230 nan 0.000 0.468 151 S N 0.745 116.450 115.700 0.009 0.000 2.626 151 S HA -0.051 4.419 4.470 0.000 0.000 0.303 151 S C 1.466 176.081 174.600 0.026 0.000 1.256 151 S CA -0.244 57.964 58.200 0.012 0.000 1.069 151 S CB 0.471 63.675 63.200 0.008 0.000 0.807 151 S HN 0.160 nan 8.310 nan 0.000 0.500 152 K N 4.046 124.464 120.400 0.030 0.000 2.057 152 K HA -0.120 4.200 4.320 0.000 0.000 0.206 152 K C 2.104 178.738 176.600 0.057 0.000 1.050 152 K CA 1.468 57.779 56.287 0.040 0.000 0.935 152 K CB -0.565 31.959 32.500 0.039 0.000 0.715 152 K HN 0.829 nan 8.250 nan 0.000 0.439 153 Q N 0.876 120.717 119.800 0.068 0.000 2.119 153 Q HA -0.118 4.222 4.340 0.000 0.000 0.201 153 Q C 2.282 178.347 176.000 0.109 0.000 0.972 153 Q CA 1.116 56.980 55.803 0.102 0.000 0.847 153 Q CB 0.092 28.905 28.738 0.125 0.000 0.903 153 Q HN 0.193 nan 8.270 nan 0.000 0.433 154 R N 0.204 120.752 120.500 0.080 0.000 2.073 154 R HA -0.104 4.236 4.340 0.000 0.000 0.234 154 R C 1.911 178.256 176.300 0.074 0.000 1.134 154 R CA 1.448 57.596 56.100 0.079 0.000 0.952 154 R CB -0.006 30.323 30.300 0.048 0.000 0.850 154 R HN 0.169 nan 8.270 nan 0.000 0.433 155 R N -0.662 119.873 120.500 0.059 0.000 2.339 155 R HA 0.021 4.361 4.340 0.000 0.000 0.199 155 R C 0.883 177.218 176.300 0.060 0.000 1.018 155 R CA 0.618 56.749 56.100 0.052 0.000 1.036 155 R CB 0.096 30.420 30.300 0.039 0.000 0.899 155 R HN 0.570 nan 8.270 nan 0.000 0.473 156 G N 1.466 110.311 108.800 0.075 0.000 2.176 156 G HA2 -0.281 3.679 3.960 0.000 0.000 0.252 156 G HA3 -0.281 3.679 3.960 0.000 0.000 0.252 156 G C 0.169 175.109 174.900 0.066 0.000 1.024 156 G CA -0.251 44.898 45.100 0.081 0.000 0.755 156 G HN 0.273 nan 8.290 nan 0.000 0.507 157 I N 0.567 121.172 120.570 0.058 0.000 2.618 157 I HA 0.075 4.245 4.170 0.000 0.000 0.284 157 I C 1.271 177.417 176.117 0.048 0.000 1.146 157 I CA 0.010 61.337 61.300 0.047 0.000 1.425 157 I CB 0.761 38.785 38.000 0.040 0.000 1.383 157 I HN 0.167 nan 8.210 nan 0.000 0.562 158 K N 5.485 125.909 120.400 0.039 0.000 2.436 158 K HA 0.134 4.454 4.320 0.000 0.000 0.282 158 K C 0.873 177.491 176.600 0.029 0.000 1.044 158 K CA 0.995 57.302 56.287 0.034 0.000 1.028 158 K CB 0.196 32.712 32.500 0.026 0.000 0.919 158 K HN 0.947 nan 8.250 nan 0.000 0.474 159 G N 4.080 112.897 108.800 0.028 0.000 2.253 159 G HA2 -0.164 3.796 3.960 0.000 0.000 0.209 159 G HA3 -0.164 3.796 3.960 0.000 0.000 0.209 159 G C 0.540 175.459 174.900 0.032 0.000 0.997 159 G CA -0.306 44.807 45.100 0.021 0.000 0.640 159 G HN 0.581 nan 8.290 nan 0.000 0.496 160 K N 1.431 121.861 120.400 0.049 0.000 2.417 160 K HA 0.464 4.784 4.320 0.000 0.000 0.196 160 K C 1.152 177.807 176.600 0.091 0.000 1.023 160 K CA 0.791 57.120 56.287 0.072 0.000 1.122 160 K CB 0.089 32.635 32.500 0.075 0.000 0.850 160 K HN 1.735 nan 8.250 nan 0.000 0.521 161 G N 1.821 110.659 108.800 0.063 0.000 2.721 161 G HA2 -0.162 3.798 3.960 0.000 0.000 0.686 161 G HA3 -0.162 3.798 3.960 0.000 0.000 0.686 161 G C -1.047 173.895 174.900 0.070 0.000 1.236 161 G CA -0.883 44.248 45.100 0.052 0.000 0.786 161 G HN 0.137 nan 8.290 nan 0.000 0.616 162 D N 0.310 120.695 120.400 -0.026 0.000 2.362 162 D HA 0.465 5.105 4.640 0.000 0.000 0.242 162 D C 0.489 176.853 176.300 0.108 0.000 1.132 162 D CA 0.604 54.611 54.000 0.013 0.000 0.907 162 D CB 1.396 42.111 40.800 -0.143 0.000 1.195 162 D HN 0.345 nan 8.370 nan 0.000 0.429 163 T N 0.858 115.523 114.554 0.185 0.000 2.795 163 T HA 0.210 4.560 4.350 0.000 0.000 0.282 163 T C 0.112 174.780 174.700 -0.055 0.000 0.980 163 T CA -0.640 61.569 62.100 0.183 0.000 1.012 163 T CB 0.963 69.993 68.868 0.270 0.000 0.936 163 T HN 0.016 nan 8.240 nan 0.000 0.457 164 V N 5.867 125.440 119.914 -0.568 0.000 2.583 164 V HA 0.058 4.178 4.120 0.000 0.000 0.302 164 V C 0.556 176.487 176.094 -0.272 0.000 1.033 164 V CA 0.907 62.686 62.300 -0.868 0.000 1.194 164 V CB -0.272 30.883 31.823 -1.113 0.000 0.879 164 V HN 0.840 nan 8.190 nan 0.000 0.482 165 E N 2.578 122.714 120.200 -0.106 0.000 2.383 165 E HA 0.574 4.924 4.350 0.000 0.000 0.275 165 E C 0.662 177.319 176.600 0.095 0.000 0.918 165 E CA -0.352 56.100 56.400 0.088 0.000 0.764 165 E CB 1.974 31.817 29.700 0.239 0.000 1.252 165 E HN 0.524 nan 8.360 nan 0.000 0.449 166 A N 1.500 124.347 122.820 0.046 0.000 1.978 166 A HA -0.126 4.194 4.320 0.000 0.000 0.220 166 A C 1.920 179.532 177.584 0.045 0.000 1.170 166 A CA 2.022 54.075 52.037 0.027 0.000 0.636 166 A CB -0.973 18.033 19.000 0.010 0.000 0.810 166 A HN 0.742 nan 8.150 nan 0.000 0.448 167 G N -1.496 107.330 108.800 0.044 0.000 2.499 167 G HA2 -0.196 3.764 3.960 0.000 0.000 0.221 167 G HA3 -0.196 3.764 3.960 0.000 0.000 0.221 167 G C 1.100 175.937 174.900 -0.105 0.000 1.109 167 G CA 1.009 46.077 45.100 -0.053 0.000 0.749 167 G HN 0.499 nan 8.290 nan 0.000 0.568 168 F N 0.694 120.641 119.950 -0.004 0.000 2.797 168 F HA 0.298 4.825 4.527 0.000 0.000 0.302 168 F C 1.499 177.301 175.800 0.004 0.000 1.130 168 F CA -0.301 57.718 58.000 0.031 0.000 1.387 168 F CB 0.187 39.252 39.000 0.109 0.000 1.107 168 F HN -0.183 nan 8.300 nan 0.000 0.577 169 R N 1.460 122.031 120.500 0.119 0.000 2.638 169 R HA 0.020 4.360 4.340 0.000 0.000 0.268 169 R C 0.752 177.081 176.300 0.049 0.000 1.006 169 R CA 0.169 56.304 56.100 0.059 0.000 1.088 169 R CB 0.159 30.473 30.300 0.023 0.000 0.950 169 R HN 0.210 nan 8.270 nan 0.000 0.419 170 S N 3.084 118.811 115.700 0.044 0.000 2.624 170 S HA 0.350 4.820 4.470 0.000 0.000 0.263 170 S C -2.271 172.342 174.600 0.022 0.000 1.287 170 S CA -1.271 56.951 58.200 0.036 0.000 0.990 170 S CB 0.469 63.691 63.200 0.037 0.000 0.950 170 S HN 0.307 nan 8.310 nan 0.000 0.561 171 P HA 0.218 nan 4.420 nan 0.000 0.268 171 P C 0.756 178.064 177.300 0.013 0.000 1.204 171 P CA -0.131 62.977 63.100 0.012 0.000 0.768 171 P CB 0.226 31.932 31.700 0.011 0.000 0.842 172 T N 2.683 117.243 114.554 0.009 0.000 2.665 172 T HA -0.250 4.100 4.350 0.000 0.000 0.268 172 T C 1.751 176.458 174.700 0.012 0.000 1.035 172 T CA 2.145 64.251 62.100 0.010 0.000 1.151 172 T CB -0.636 68.236 68.868 0.007 0.000 0.862 172 T HN 0.487 nan 8.240 nan 0.000 0.438 173 A N -0.103 122.722 122.820 0.010 0.000 2.131 173 A HA 0.009 4.329 4.320 0.000 0.000 0.220 173 A C 2.157 179.749 177.584 0.013 0.000 1.158 173 A CA 1.363 53.406 52.037 0.010 0.000 0.665 173 A CB -0.234 18.770 19.000 0.006 0.000 0.795 173 A HN 0.441 nan 8.150 nan 0.000 0.460 174 V N -1.693 118.231 119.914 0.017 0.000 3.497 174 V HA 0.142 4.262 4.120 0.000 0.000 0.272 174 V C 0.974 177.085 176.094 0.029 0.000 1.474 174 V CA -0.246 62.067 62.300 0.022 0.000 1.025 174 V CB -0.272 31.563 31.823 0.020 0.000 0.820 174 V HN 0.546 nan 8.190 nan 0.000 0.437 175 R N 1.463 121.979 120.500 0.026 0.000 2.486 175 R HA 0.141 4.481 4.340 0.000 0.000 0.304 175 R C 1.305 177.625 176.300 0.032 0.000 0.913 175 R CA 1.470 57.586 56.100 0.027 0.000 1.124 175 R CB -0.325 29.988 30.300 0.021 0.000 0.891 175 R HN 0.587 nan 8.270 nan 0.000 0.410 176 G N 3.035 111.857 108.800 0.036 0.000 2.175 176 G HA2 -0.286 3.674 3.960 0.000 0.000 0.244 176 G HA3 -0.286 3.674 3.960 0.000 0.000 0.244 176 G C -0.070 174.869 174.900 0.065 0.000 0.982 176 G CA 0.191 45.318 45.100 0.044 0.000 0.641 176 G HN 0.573 nan 8.290 nan 0.000 0.527 177 K N 0.714 121.154 120.400 0.068 0.000 2.185 177 K HA 0.364 4.684 4.320 0.000 0.000 0.271 177 K C 0.717 177.394 176.600 0.127 0.000 1.013 177 K CA -0.744 55.605 56.287 0.103 0.000 0.943 177 K CB 0.521 33.071 32.500 0.082 0.000 0.998 177 K HN 0.370 nan 8.250 nan 0.000 0.468 178 H N 4.106 123.226 119.070 0.084 0.000 2.836 178 H HA 0.008 4.564 4.556 0.000 0.000 0.368 178 H C -1.668 173.705 175.328 0.075 0.000 1.164 178 H CA -1.118 54.983 56.048 0.088 0.000 1.425 178 H CB 1.130 30.967 29.762 0.126 0.000 1.414 178 H HN 0.434 nan 8.280 nan 0.000 0.614 179 P HA -0.144 nan 4.420 nan 0.000 0.228 179 P C 1.221 178.545 177.300 0.039 0.000 1.151 179 P CA 1.318 64.348 63.100 -0.116 0.000 0.770 179 P CB 0.066 31.660 31.700 -0.178 0.000 0.786 180 S N -1.428 114.451 115.700 0.298 0.000 2.461 180 S HA 0.184 4.654 4.470 0.000 0.000 0.228 180 S C 1.762 176.384 174.600 0.036 0.000 1.005 180 S CA 1.044 59.381 58.200 0.229 0.000 0.942 180 S CB -0.944 62.495 63.200 0.397 0.000 0.776 180 S HN 0.304 nan 8.310 nan 0.000 0.514 181 G N -0.111 108.731 108.800 0.070 0.000 2.253 181 G HA2 -0.157 3.803 3.960 0.000 0.000 0.209 181 G HA3 -0.157 3.803 3.960 0.000 0.000 0.209 181 G C -0.013 174.867 174.900 -0.033 0.000 0.997 181 G CA -0.354 44.719 45.100 -0.045 0.000 0.640 181 G HN 0.476 nan 8.290 nan 0.000 0.496 182 F N 2.163 122.154 119.950 0.068 0.000 2.459 182 F HA 0.439 4.966 4.527 0.000 0.000 0.346 182 F C 0.962 176.789 175.800 0.045 0.000 1.128 182 F CA -0.180 57.837 58.000 0.030 0.000 1.268 182 F CB 0.657 39.640 39.000 -0.027 0.000 1.161 182 F HN -0.081 nan 8.300 nan 0.000 0.583 183 E N 2.947 123.315 120.200 0.279 0.000 2.227 183 E HA 0.143 4.493 4.350 0.000 0.000 0.282 183 E C -0.508 176.160 176.600 0.114 0.000 1.015 183 E CA -0.320 56.173 56.400 0.155 0.000 0.823 183 E CB 1.148 30.913 29.700 0.109 0.000 1.081 183 E HN 0.586 nan 8.360 nan 0.000 0.396 184 E N 1.084 121.331 120.200 0.079 0.000 2.313 184 E HA 0.350 4.700 4.350 0.000 0.000 0.272 184 E C -0.637 175.962 176.600 -0.002 0.000 1.038 184 E CA -0.598 55.813 56.400 0.019 0.000 0.863 184 E CB 1.663 31.384 29.700 0.034 0.000 1.060 184 E HN 0.098 nan 8.360 nan 0.000 0.402 185 V N 2.809 122.699 119.914 -0.040 0.000 2.483 185 V HA 0.264 4.384 4.120 0.000 0.000 0.297 185 V C -0.187 175.868 176.094 -0.065 0.000 1.027 185 V CA -0.889 61.388 62.300 -0.038 0.000 0.855 185 V CB 1.546 33.344 31.823 -0.041 0.000 0.995 185 V HN 0.559 nan 8.190 nan 0.000 0.424 186 R N 3.113 123.577 120.500 -0.059 0.000 2.401 186 R HA 0.525 4.865 4.340 0.000 0.000 0.299 186 R C -0.918 175.270 176.300 -0.186 0.000 1.064 186 R CA 0.168 56.194 56.100 -0.123 0.000 1.000 186 R CB 1.078 31.331 30.300 -0.079 0.000 0.973 186 R HN 0.557 nan 8.270 nan 0.000 0.438 187 V N 5.827 125.577 119.914 -0.273 0.000 2.540 187 V HA 0.318 4.438 4.120 0.000 0.000 0.302 187 V C -0.179 175.699 176.094 -0.361 0.000 1.035 187 V CA -0.356 61.805 62.300 -0.233 0.000 0.873 187 V CB 1.722 33.472 31.823 -0.122 0.000 0.992 187 V HN 0.987 nan 8.190 nan 0.000 0.428 188 H N 5.522 124.586 119.070 -0.011 0.000 2.729 188 H HA 0.288 4.844 4.556 0.000 0.000 0.263 188 H C 0.454 175.777 175.328 -0.009 0.000 0.961 188 H CA 0.607 56.650 56.048 -0.008 0.000 1.217 188 H CB 0.776 30.535 29.762 -0.005 0.000 1.447 188 H HN 0.811 nan 8.280 nan 0.000 0.496 189 N N -0.966 117.786 118.700 0.086 0.000 3.243 189 N HA 0.069 4.810 4.740 0.000 0.000 0.280 189 N C 0.448 175.968 175.510 0.017 0.000 1.545 189 N CA -0.510 52.568 53.050 0.046 0.000 0.854 189 N CB 1.876 40.394 38.487 0.051 0.000 1.612 189 N HN -0.280 nan 8.380 nan 0.000 0.577 190 V N 0.623 120.543 119.914 0.009 0.000 2.343 190 V HA -0.207 3.913 4.120 0.000 0.000 0.247 190 V C 1.610 177.704 176.094 0.001 0.000 1.051 190 V CA 1.808 64.108 62.300 -0.001 0.000 1.036 190 V CB -0.742 31.079 31.823 -0.003 0.000 0.654 190 V HN 0.657 nan 8.190 nan 0.000 0.451 191 D N 0.054 120.459 120.400 0.008 0.000 2.218 191 D HA -0.160 4.480 4.640 0.000 0.000 0.204 191 D C 1.719 178.026 176.300 0.011 0.000 0.976 191 D CA 1.166 55.172 54.000 0.009 0.000 0.853 191 D CB -0.213 40.594 40.800 0.012 0.000 0.939 191 D HN 0.458 nan 8.370 nan 0.000 0.481 192 D N 0.306 120.716 120.400 0.018 0.000 2.310 192 D HA -0.048 4.592 4.640 0.000 0.000 0.212 192 D C 2.114 178.411 176.300 -0.004 0.000 0.965 192 D CA 0.122 54.133 54.000 0.017 0.000 0.879 192 D CB 0.054 40.873 40.800 0.031 0.000 0.921 192 D HN 0.303 nan 8.370 nan 0.000 0.510 193 L N 0.436 121.652 121.223 -0.012 0.000 2.465 193 L HA 0.005 4.345 4.340 0.000 0.000 0.224 193 L C 1.106 177.966 176.870 -0.017 0.000 1.145 193 L CA 0.329 55.155 54.840 -0.023 0.000 0.834 193 L CB -0.076 41.966 42.059 -0.028 0.000 0.944 193 L HN -0.100 nan 8.230 nan 0.000 0.451 194 E N 0.123 120.319 120.200 -0.008 0.000 2.180 194 E HA 0.276 4.626 4.350 0.000 0.000 0.283 194 E C 0.786 177.385 176.600 -0.002 0.000 1.061 194 E CA 0.599 56.996 56.400 -0.005 0.000 0.861 194 E CB 0.480 30.179 29.700 -0.001 0.000 1.056 194 E HN 0.273 nan 8.360 nan 0.000 0.407 195 G N 2.857 111.656 108.800 -0.003 0.000 2.211 195 G HA2 -0.228 3.732 3.960 0.000 0.000 0.201 195 G HA3 -0.228 3.732 3.960 0.000 0.000 0.201 195 G C 0.018 174.918 174.900 -0.000 0.000 0.997 195 G CA -0.078 45.023 45.100 0.001 0.000 0.652 195 G HN 0.496 nan 8.290 nan 0.000 0.500 196 V N 2.118 122.028 119.914 -0.007 0.000 2.488 196 V HA 0.433 4.553 4.120 0.000 0.000 0.277 196 V C 0.140 176.231 176.094 -0.005 0.000 1.046 196 V CA -0.374 61.919 62.300 -0.011 0.000 0.986 196 V CB 1.713 33.518 31.823 -0.031 0.000 0.989 196 V HN 0.335 nan 8.190 nan 0.000 0.475 197 D N 4.285 124.690 120.400 0.009 0.000 2.393 197 D HA 0.186 4.826 4.640 0.000 0.000 0.232 197 D C 1.261 177.584 176.300 0.037 0.000 1.192 197 D CA 0.094 54.109 54.000 0.025 0.000 0.882 197 D CB 1.580 42.403 40.800 0.038 0.000 1.038 197 D HN 0.634 nan 8.370 nan 0.000 0.499 198 G N 3.359 112.172 108.800 0.023 0.000 2.586 198 G HA2 -0.215 3.745 3.960 0.000 0.000 0.215 198 G HA3 -0.215 3.745 3.960 0.000 0.000 0.215 198 G C 1.014 175.994 174.900 0.133 0.000 1.128 198 G CA 0.197 45.312 45.100 0.024 0.000 0.774 198 G HN 0.464 nan 8.290 nan 0.000 0.543 199 D N -0.714 119.770 120.400 0.139 0.000 2.271 199 D HA 0.032 4.672 4.640 0.000 0.000 0.206 199 D C 2.163 178.594 176.300 0.218 0.000 0.967 199 D CA 0.818 54.917 54.000 0.164 0.000 0.867 199 D CB 0.279 41.124 40.800 0.075 0.000 0.960 199 D HN 0.186 nan 8.370 nan 0.000 0.509 200 T N -0.059 114.624 114.554 0.214 0.000 3.000 200 T HA 0.111 4.461 4.350 0.000 0.000 0.248 200 T C 0.413 175.331 174.700 0.363 0.000 1.034 200 T CA 0.138 62.359 62.100 0.202 0.000 1.060 200 T CB 1.038 69.965 68.868 0.098 0.000 0.983 200 T HN 0.026 nan 8.240 nan 0.000 0.482 201 E N 0.349 120.711 120.200 0.270 0.000 2.263 201 E HA 0.750 5.100 4.350 0.000 0.000 0.264 201 E C -1.066 175.393 176.600 -0.234 0.000 0.923 201 E CA -0.919 55.558 56.400 0.129 0.000 0.802 201 E CB 2.185 31.904 29.700 0.032 0.000 1.228 201 E HN 0.222 nan 8.360 nan 0.000 0.417 202 A N 1.119 123.705 122.820 -0.390 0.000 2.413 202 A HA 0.593 4.913 4.320 0.000 0.000 0.307 202 A C -1.238 176.158 177.584 -0.313 0.000 1.087 202 A CA -0.648 51.004 52.037 -0.642 0.000 0.750 202 A CB 1.775 20.195 19.000 -0.967 0.000 1.296 202 A HN 0.357 nan 8.150 nan 0.000 0.423 203 V N 1.501 121.252 119.914 -0.271 0.000 2.472 203 V HA 0.653 4.773 4.120 0.000 0.000 0.290 203 V C 0.034 176.034 176.094 -0.158 0.000 1.037 203 V CA -0.616 61.579 62.300 -0.176 0.000 0.908 203 V CB 1.484 33.222 31.823 -0.143 0.000 0.985 203 V HN 0.898 nan 8.190 nan 0.000 0.454 204 R N 6.016 126.440 120.500 -0.127 0.000 2.388 204 R HA 0.530 4.870 4.340 0.000 0.000 0.314 204 R C -0.908 175.321 176.300 -0.119 0.000 0.959 204 R CA -0.577 55.459 56.100 -0.105 0.000 0.851 204 R CB 0.965 31.220 30.300 -0.075 0.000 1.168 204 R HN 0.734 nan 8.270 nan 0.000 0.472 205 I N 4.259 124.767 120.570 -0.103 0.000 2.452 205 I HA 0.148 4.318 4.170 0.000 0.000 0.287 205 I C 0.959 177.012 176.117 -0.107 0.000 1.079 205 I CA -0.211 61.022 61.300 -0.113 0.000 1.387 205 I CB 1.264 39.221 38.000 -0.072 0.000 1.404 205 I HN 0.716 nan 8.210 nan 0.000 0.522 206 A N 4.809 127.525 122.820 -0.174 0.000 2.586 206 A HA 0.024 4.345 4.320 0.000 0.000 0.231 206 A C 1.455 179.027 177.584 -0.020 0.000 1.055 206 A CA 0.438 52.411 52.037 -0.106 0.000 0.756 206 A CB 0.145 19.087 19.000 -0.096 0.000 0.988 206 A HN 0.922 nan 8.150 nan 0.000 0.509 207 S N 1.345 117.050 115.700 0.007 0.000 2.453 207 S HA -0.121 4.349 4.470 0.000 0.000 0.231 207 S C 1.511 176.127 174.600 0.028 0.000 1.005 207 S CA 1.278 59.489 58.200 0.017 0.000 0.949 207 S CB -0.215 62.997 63.200 0.020 0.000 0.774 207 S HN 0.742 nan 8.310 nan 0.000 0.510 208 K N 1.032 121.459 120.400 0.045 0.000 2.148 208 K HA 0.087 4.407 4.320 0.000 0.000 0.204 208 K C 0.183 176.808 176.600 0.042 0.000 1.050 208 K CA 0.473 56.788 56.287 0.046 0.000 0.942 208 K CB -0.429 32.108 32.500 0.062 0.000 0.724 208 K HN 0.246 nan 8.250 nan 0.000 0.446 209 V N 2.046 121.988 119.914 0.047 0.000 2.644 209 V HA -0.055 4.065 4.120 0.000 0.000 0.305 209 V C 1.022 177.130 176.094 0.022 0.000 1.053 209 V CA 0.174 62.496 62.300 0.036 0.000 1.186 209 V CB 0.487 32.325 31.823 0.026 0.000 0.895 209 V HN 0.310 nan 8.190 nan 0.000 0.490 210 G N 2.934 111.745 108.800 0.020 0.000 2.528 210 G HA2 0.473 4.433 3.960 0.000 0.000 0.289 210 G HA3 0.473 4.433 3.960 0.000 0.000 0.289 210 G C 1.017 175.923 174.900 0.011 0.000 1.192 210 G CA -0.099 45.010 45.100 0.015 0.000 0.921 210 G HN 1.026 nan 8.290 nan 0.000 0.512 211 A N 0.180 123.006 122.820 0.010 0.000 1.948 211 A HA -0.130 4.190 4.320 0.000 0.000 0.220 211 A C 2.330 179.917 177.584 0.005 0.000 1.177 211 A CA 1.999 54.041 52.037 0.008 0.000 0.636 211 A CB -0.470 18.536 19.000 0.010 0.000 0.815 211 A HN 0.689 nan 8.150 nan 0.000 0.449 212 R N -0.238 120.265 120.500 0.005 0.000 2.070 212 R HA -0.183 4.157 4.340 0.000 0.000 0.232 212 R C 2.312 178.612 176.300 0.001 0.000 1.138 212 R CA 2.086 58.188 56.100 0.003 0.000 0.936 212 R CB -0.335 29.967 30.300 0.004 0.000 0.839 212 R HN 0.510 nan 8.270 nan 0.000 0.429 213 K N 0.111 120.513 120.400 0.004 0.000 2.147 213 K HA -0.129 4.191 4.320 0.000 0.000 0.205 213 K C 2.227 178.826 176.600 -0.002 0.000 1.049 213 K CA 1.206 57.496 56.287 0.004 0.000 0.936 213 K CB 0.047 32.553 32.500 0.010 0.000 0.722 213 K HN 0.152 nan 8.250 nan 0.000 0.446 214 R N 0.455 120.954 120.500 -0.003 0.000 2.081 214 R HA -0.148 4.192 4.340 0.000 0.000 0.235 214 R C 2.260 178.550 176.300 -0.016 0.000 1.131 214 R CA 1.749 57.843 56.100 -0.010 0.000 0.960 214 R CB -0.151 30.145 30.300 -0.007 0.000 0.856 214 R HN 0.362 nan 8.270 nan 0.000 0.436 215 E N 0.746 120.939 120.200 -0.012 0.000 2.070 215 E HA -0.253 4.097 4.350 0.000 0.000 0.197 215 E C 1.971 178.560 176.600 -0.018 0.000 1.004 215 E CA 1.428 57.819 56.400 -0.016 0.000 0.805 215 E CB 0.113 29.807 29.700 -0.010 0.000 0.744 215 E HN 0.250 nan 8.360 nan 0.000 0.451 216 R N 0.046 120.538 120.500 -0.014 0.000 2.073 216 R HA -0.088 4.252 4.340 0.000 0.000 0.234 216 R C 2.571 178.860 176.300 -0.019 0.000 1.134 216 R CA 1.594 57.686 56.100 -0.014 0.000 0.952 216 R CB -0.315 29.980 30.300 -0.009 0.000 0.850 216 R HN 0.296 nan 8.270 nan 0.000 0.433 217 I N 0.803 121.361 120.570 -0.020 0.000 2.226 217 I HA -0.267 3.903 4.170 0.000 0.000 0.245 217 I C 2.127 178.222 176.117 -0.038 0.000 1.100 217 I CA 1.461 62.744 61.300 -0.027 0.000 1.374 217 I CB -0.306 37.677 38.000 -0.028 0.000 1.057 217 I HN 0.251 nan 8.210 nan 0.000 0.413 218 E N 0.674 120.850 120.200 -0.040 0.000 2.110 218 E HA -0.262 4.088 4.350 0.000 0.000 0.193 218 E C 2.045 178.615 176.600 -0.049 0.000 0.988 218 E CA 1.532 57.901 56.400 -0.051 0.000 0.804 218 E CB -0.044 29.624 29.700 -0.052 0.000 0.745 218 E HN 0.640 nan 8.360 nan 0.000 0.458 219 E N 0.646 120.823 120.200 -0.038 0.000 2.216 219 E HA -0.154 4.197 4.350 0.000 0.000 0.192 219 E C 1.651 178.232 176.600 -0.032 0.000 0.988 219 E CA 0.840 57.219 56.400 -0.034 0.000 0.834 219 E CB -0.009 29.675 29.700 -0.027 0.000 0.772 219 E HN 0.147 nan 8.360 nan 0.000 0.479 220 E N -0.080 120.102 120.200 -0.031 0.000 2.474 220 E HA 0.111 4.461 4.350 0.000 0.000 0.194 220 E C 1.601 178.181 176.600 -0.034 0.000 1.041 220 E CA 0.458 56.842 56.400 -0.028 0.000 0.874 220 E CB 0.270 29.957 29.700 -0.022 0.000 0.914 220 E HN 0.413 nan 8.360 nan 0.000 0.498 221 A N 0.718 123.511 122.820 -0.044 0.000 1.943 221 A HA -0.102 4.218 4.320 0.000 0.000 0.213 221 A C 1.934 179.485 177.584 -0.056 0.000 1.181 221 A CA 0.916 52.920 52.037 -0.056 0.000 0.653 221 A CB -0.163 18.794 19.000 -0.071 0.000 0.833 221 A HN 0.258 nan 8.150 nan 0.000 0.451 222 E N 0.266 120.434 120.200 -0.053 0.000 2.047 222 E HA -0.218 4.132 4.350 0.000 0.000 0.191 222 E C 1.002 177.581 176.600 -0.036 0.000 0.987 222 E CA 1.379 57.750 56.400 -0.049 0.000 0.799 222 E CB -0.180 29.491 29.700 -0.048 0.000 0.752 222 E HN 0.475 nan 8.360 nan 0.000 0.449 223 D N -0.205 120.176 120.400 -0.031 0.000 2.309 223 D HA -0.093 4.547 4.640 0.000 0.000 0.212 223 D C 1.064 177.352 176.300 -0.021 0.000 0.968 223 D CA 1.012 54.999 54.000 -0.023 0.000 0.882 223 D CB 0.211 40.999 40.800 -0.020 0.000 0.918 223 D HN 0.287 nan 8.370 nan 0.000 0.503 224 A N -0.372 122.433 122.820 -0.026 0.000 2.387 224 A HA 0.446 4.766 4.320 0.000 0.000 0.234 224 A C 1.611 179.182 177.584 -0.022 0.000 1.253 224 A CA 0.664 52.688 52.037 -0.023 0.000 0.894 224 A CB 0.107 19.092 19.000 -0.026 0.000 0.963 224 A HN 0.155 nan 8.150 nan 0.000 0.508 225 G N -0.274 108.511 108.800 -0.024 0.000 2.179 225 G HA2 -0.240 3.720 3.960 0.000 0.000 0.257 225 G HA3 -0.240 3.720 3.960 0.000 0.000 0.257 225 G C 0.029 174.908 174.900 -0.034 0.000 1.010 225 G CA 0.578 45.667 45.100 -0.019 0.000 0.736 225 G HN 0.525 nan 8.290 nan 0.000 0.513 226 I N 0.045 120.577 120.570 -0.064 0.000 2.359 226 I HA 0.410 4.580 4.170 0.000 0.000 0.294 226 I C 0.877 176.900 176.117 -0.157 0.000 0.987 226 I CA -1.003 60.227 61.300 -0.117 0.000 1.225 226 I CB 1.479 39.411 38.000 -0.113 0.000 1.366 226 I HN 0.167 nan 8.210 nan 0.000 0.466 227 R N 4.919 125.263 120.500 -0.260 0.000 2.490 227 R HA 0.547 4.887 4.340 0.000 0.000 0.278 227 R C -1.359 174.781 176.300 -0.267 0.000 1.069 227 R CA -0.400 55.542 56.100 -0.264 0.000 1.080 227 R CB 1.306 31.393 30.300 -0.354 0.000 1.030 227 R HN 0.461 nan 8.270 nan 0.000 0.491 228 V N 6.808 126.606 119.914 -0.194 0.000 2.350 228 V HA 0.122 4.242 4.120 0.000 0.000 0.285 228 V C 1.256 177.260 176.094 -0.150 0.000 1.014 228 V CA -0.454 61.747 62.300 -0.165 0.000 0.831 228 V CB 1.445 33.197 31.823 -0.120 0.000 1.000 228 V HN 0.876 nan 8.190 nan 0.000 0.433 229 L N 3.369 124.487 121.223 -0.174 0.000 2.079 229 L HA -0.098 4.242 4.340 0.000 0.000 0.210 229 L C 1.286 178.132 176.870 -0.041 0.000 1.081 229 L CA 1.282 56.036 54.840 -0.143 0.000 0.752 229 L CB -0.173 41.776 42.059 -0.184 0.000 0.896 229 L HN 0.872 nan 8.230 nan 0.000 0.433 230 N N 0.041 118.722 118.700 -0.031 0.000 3.044 230 N HA 0.254 4.994 4.740 0.000 0.000 0.254 230 N C -2.757 172.760 175.510 0.011 0.000 1.253 230 N CA -1.536 51.525 53.050 0.019 0.000 0.944 230 N CB 0.322 38.818 38.487 0.015 0.000 1.217 230 N HN 0.070 nan 8.380 nan 0.000 0.498 231 P HA 0.208 nan 4.420 nan 0.000 0.279 231 P C -0.426 176.866 177.300 -0.013 0.000 1.252 231 P CA -0.101 62.964 63.100 -0.059 0.000 0.811 231 P CB 1.125 32.723 31.700 -0.170 0.000 1.035 232 T N 2.117 116.637 114.554 -0.057 0.000 2.780 232 T HA 0.241 4.591 4.350 0.000 0.000 0.294 232 T C -0.434 174.222 174.700 -0.073 0.000 0.949 232 T CA 0.327 62.434 62.100 0.012 0.000 1.074 232 T CB -0.323 68.544 68.868 -0.001 0.000 0.910 232 T HN 0.166 nan 8.240 nan 0.000 0.501 233 Y N 2.678 122.975 120.300 -0.005 0.000 2.425 233 Y HA 0.428 4.978 4.550 0.000 0.000 0.347 233 Y C 0.354 176.253 175.900 -0.003 0.000 0.976 233 Y CA -0.653 57.445 58.100 -0.003 0.000 1.190 233 Y CB 0.484 38.944 38.460 -0.001 0.000 1.136 233 Y HN 0.310 nan 8.280 nan 0.000 0.517 234 V N 3.305 123.252 119.914 0.056 0.000 2.834 234 V HA 0.358 4.478 4.120 0.000 0.000 0.313 234 V C -0.514 175.610 176.094 0.050 0.000 1.060 234 V CA -1.301 61.024 62.300 0.042 0.000 0.989 234 V CB 1.854 33.678 31.823 0.003 0.000 1.041 234 V HN 0.550 nan 8.190 nan 0.000 0.459 235 E N 1.964 122.188 120.200 0.040 0.000 2.152 235 E HA 0.543 4.893 4.350 0.000 0.000 0.285 235 E C -0.589 176.024 176.600 0.022 0.000 1.043 235 E CA -0.130 56.292 56.400 0.036 0.000 0.839 235 E CB 1.186 30.904 29.700 0.030 0.000 1.069 235 E HN 0.388 nan 8.360 nan 0.000 0.399 236 V N 0.000 119.926 119.914 0.020 0.000 2.409 236 V HA 0.000 4.120 4.120 0.000 0.000 0.244 236 V CA 0.000 62.307 62.300 0.011 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