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 3ccj_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 0.000 174.708 174.700 0.014 0.000 1.109 95 T CA 0.000 62.106 62.100 0.009 0.000 1.349 95 T CB 0.000 68.872 68.868 0.007 0.000 0.612 96 E N 2.344 122.553 120.200 0.015 0.000 2.207 96 E HA 0.706 5.056 4.350 0.000 0.000 0.270 96 E C -0.834 175.783 176.600 0.028 0.000 0.927 96 E CA -0.867 55.547 56.400 0.023 0.000 0.799 96 E CB 1.434 31.147 29.700 0.021 0.000 1.172 96 E HN 0.335 nan 8.360 nan 0.000 0.404 97 L N 2.175 123.427 121.223 0.049 0.000 2.416 97 L HA 0.188 4.529 4.340 0.000 0.000 0.272 97 L C 0.141 177.043 176.870 0.053 0.000 1.161 97 L CA 0.125 55.008 54.840 0.070 0.000 0.845 97 L CB 0.444 42.584 42.059 0.135 0.000 1.119 97 L HN 0.615 nan 8.230 nan 0.000 0.464 98 Q N 2.006 121.797 119.800 -0.015 0.000 2.289 98 Q HA 0.529 4.869 4.340 0.000 0.000 0.270 98 Q C -0.961 174.853 176.000 -0.309 0.000 1.038 98 Q CA -0.762 54.974 55.803 -0.111 0.000 0.812 98 Q CB 2.587 31.281 28.738 -0.075 0.000 1.300 98 Q HN 0.759 nan 8.270 nan 0.000 0.427 99 A N 2.609 125.078 122.820 -0.587 0.000 2.425 99 A HA 0.377 4.697 4.320 0.000 0.000 0.249 99 A C -0.062 177.289 177.584 -0.388 0.000 1.084 99 A CA -0.171 51.347 52.037 -0.865 0.000 0.781 99 A CB 0.383 18.701 19.000 -1.138 0.000 1.019 99 A HN 0.667 nan 8.150 nan 0.000 0.490 100 R N 0.784 121.107 120.500 -0.295 0.000 2.707 100 R HA 0.505 4.845 4.340 0.000 0.000 0.270 100 R C 0.920 177.138 176.300 -0.136 0.000 1.083 100 R CA 0.879 56.883 56.100 -0.161 0.000 1.182 100 R CB 0.365 30.599 30.300 -0.109 0.000 1.084 100 R HN 1.573 nan 8.270 nan 0.000 0.528 101 G N 0.348 109.090 108.800 -0.096 0.000 2.698 101 G HA2 -0.245 3.715 3.960 0.000 0.000 0.225 101 G HA3 -0.245 3.715 3.960 0.000 0.000 0.225 101 G C -0.464 174.393 174.900 -0.071 0.000 1.345 101 G CA -0.823 44.228 45.100 -0.081 0.000 0.871 101 G HN 0.471 nan 8.290 nan 0.000 0.540 102 L N 1.439 122.625 121.223 -0.062 0.000 2.783 102 L HA 0.271 4.611 4.340 0.000 0.000 0.235 102 L C 2.061 178.915 176.870 -0.026 0.000 1.260 102 L CA 0.059 54.876 54.840 -0.038 0.000 1.184 102 L CB -0.093 41.950 42.059 -0.027 0.000 1.472 102 L HN 0.700 nan 8.230 nan 0.000 0.426 103 T N -0.705 113.831 114.554 -0.030 0.000 2.699 103 T HA -0.164 4.186 4.350 0.000 0.000 0.268 103 T C 1.526 176.246 174.700 0.034 0.000 1.036 103 T CA 1.460 63.558 62.100 -0.004 0.000 1.147 103 T CB -0.018 68.847 68.868 -0.006 0.000 0.862 103 T HN 0.449 nan 8.240 nan 0.000 0.446 104 E N 1.013 121.232 120.200 0.031 0.000 2.511 104 E HA 0.088 4.438 4.350 0.000 0.000 0.196 104 E C 0.702 177.344 176.600 0.070 0.000 1.066 104 E CA 0.127 56.554 56.400 0.045 0.000 0.871 104 E CB -0.110 29.606 29.700 0.026 0.000 0.863 104 E HN 0.481 nan 8.360 nan 0.000 0.520 105 K N 1.292 121.754 120.400 0.103 0.000 2.412 105 K HA 0.074 4.394 4.320 0.000 0.000 0.281 105 K C -0.513 176.249 176.600 0.269 0.000 1.027 105 K CA 0.441 56.833 56.287 0.175 0.000 0.989 105 K CB 0.568 33.184 32.500 0.192 0.000 0.935 105 K HN -0.226 nan 8.250 nan 0.000 0.475 106 T N 6.497 121.112 114.554 0.101 0.000 2.824 106 T HA 0.377 4.727 4.350 0.000 0.000 0.282 106 T C -2.544 171.951 174.700 -0.341 0.000 0.993 106 T CA -1.349 60.664 62.100 -0.144 0.000 0.967 106 T CB 1.630 70.438 68.868 -0.100 0.000 0.960 106 T HN 0.558 nan 8.240 nan 0.000 0.441 107 P HA 0.270 nan 4.420 nan 0.000 0.278 107 P C -1.097 176.015 177.300 -0.312 0.000 1.238 107 P CA -0.553 62.127 63.100 -0.700 0.000 0.794 107 P CB 0.690 31.716 31.700 -1.124 0.000 0.955 108 D N 3.181 123.484 120.400 -0.163 0.000 2.441 108 D HA 0.232 4.872 4.640 0.000 0.000 0.221 108 D C -0.083 176.164 176.300 -0.087 0.000 1.156 108 D CA -0.232 53.708 54.000 -0.100 0.000 0.896 108 D CB -0.093 40.675 40.800 -0.053 0.000 1.028 108 D HN 0.209 nan 8.370 nan 0.000 0.509 109 L N 1.569 122.734 121.223 -0.095 0.000 2.334 109 L HA 0.276 4.616 4.340 0.000 0.000 0.277 109 L C 1.204 178.047 176.870 -0.045 0.000 1.075 109 L CA -0.928 53.870 54.840 -0.070 0.000 0.804 109 L CB 1.294 43.306 42.059 -0.077 0.000 1.174 109 L HN 0.412 nan 8.230 nan 0.000 0.438 110 S N 0.076 115.758 115.700 -0.031 0.000 2.580 110 S HA -0.004 4.466 4.470 0.000 0.000 0.266 110 S C 0.707 175.294 174.600 -0.021 0.000 1.354 110 S CA -0.615 57.572 58.200 -0.022 0.000 1.008 110 S CB 0.731 63.922 63.200 -0.014 0.000 0.898 110 S HN 0.634 nan 8.310 nan 0.000 0.555 111 D N 0.927 121.316 120.400 -0.017 0.000 2.149 111 D HA -0.153 4.487 4.640 0.000 0.000 0.194 111 D C 1.765 178.057 176.300 -0.013 0.000 1.001 111 D CA 1.938 55.929 54.000 -0.015 0.000 0.849 111 D CB -0.295 40.498 40.800 -0.012 0.000 0.939 111 D HN 0.831 nan 8.370 nan 0.000 0.449 112 E N 0.690 120.884 120.200 -0.011 0.000 2.046 112 E HA -0.133 4.217 4.350 0.000 0.000 0.190 112 E C 1.467 178.063 176.600 -0.008 0.000 0.982 112 E CA 1.218 57.613 56.400 -0.008 0.000 0.800 112 E CB -0.065 29.632 29.700 -0.005 0.000 0.756 112 E HN 0.068 nan 8.360 nan 0.000 0.449 113 D N 0.012 120.406 120.400 -0.010 0.000 2.116 113 D HA -0.163 4.477 4.640 0.000 0.000 0.193 113 D C 1.576 177.867 176.300 -0.015 0.000 0.998 113 D CA 1.757 55.750 54.000 -0.011 0.000 0.836 113 D CB -0.498 40.292 40.800 -0.016 0.000 0.951 113 D HN 0.318 nan 8.370 nan 0.000 0.449 114 A N 0.026 122.832 122.820 -0.023 0.000 2.248 114 A HA -0.102 4.218 4.320 0.000 0.000 0.210 114 A C 1.999 179.574 177.584 -0.016 0.000 1.174 114 A CA 0.901 52.922 52.037 -0.027 0.000 0.750 114 A CB -0.368 18.611 19.000 -0.035 0.000 0.780 114 A HN 0.131 nan 8.150 nan 0.000 0.478 115 R N -0.646 119.849 120.500 -0.009 0.000 2.121 115 R HA 0.196 4.536 4.340 0.000 0.000 0.206 115 R C 1.591 177.894 176.300 0.005 0.000 1.094 115 R CA 0.466 56.565 56.100 -0.002 0.000 1.055 115 R CB -0.255 30.044 30.300 -0.003 0.000 0.964 115 R HN 0.440 nan 8.270 nan 0.000 0.473 116 L N 1.365 122.590 121.223 0.004 0.000 2.056 116 L HA -0.158 4.182 4.340 0.000 0.000 0.207 116 L C 2.540 179.421 176.870 0.018 0.000 1.078 116 L CA 0.712 55.558 54.840 0.010 0.000 0.749 116 L CB -0.523 41.541 42.059 0.007 0.000 0.901 116 L HN 0.244 nan 8.230 nan 0.000 0.433 117 L N -0.066 121.164 121.223 0.013 0.000 2.012 117 L HA -0.193 4.147 4.340 0.000 0.000 0.210 117 L C 2.376 179.268 176.870 0.037 0.000 1.073 117 L CA 2.141 56.993 54.840 0.019 0.000 0.748 117 L CB -0.789 41.269 42.059 -0.001 0.000 0.891 117 L HN 0.149 nan 8.230 nan 0.000 0.431 118 T N -0.971 113.599 114.554 0.026 0.000 3.098 118 T HA -0.173 4.177 4.350 0.000 0.000 0.266 118 T C 1.645 176.385 174.700 0.067 0.000 1.145 118 T CA 1.302 63.430 62.100 0.048 0.000 1.092 118 T CB -0.140 68.742 68.868 0.024 0.000 0.908 118 T HN 0.543 nan 8.240 nan 0.000 0.526 119 Q N 0.819 120.647 119.800 0.046 0.000 2.165 119 Q HA 0.083 4.423 4.340 0.000 0.000 0.197 119 Q C 2.500 178.525 176.000 0.042 0.000 0.952 119 Q CA 0.315 56.139 55.803 0.035 0.000 0.848 119 Q CB 0.046 28.795 28.738 0.018 0.000 0.931 119 Q HN 0.356 nan 8.270 nan 0.000 0.470 120 R N -0.157 120.374 120.500 0.052 0.000 2.094 120 R HA -0.246 4.094 4.340 0.000 0.000 0.239 120 R C 2.415 178.756 176.300 0.068 0.000 1.137 120 R CA 1.997 58.130 56.100 0.054 0.000 0.943 120 R CB -0.622 29.712 30.300 0.057 0.000 0.850 120 R HN 0.485 nan 8.270 nan 0.000 0.433 121 H N 0.091 119.159 119.070 -0.003 0.000 2.426 121 H HA -0.166 4.390 4.556 0.000 0.000 0.298 121 H C 2.205 177.529 175.328 -0.005 0.000 1.107 121 H CA 1.911 57.955 56.048 -0.006 0.000 1.298 121 H CB 0.127 29.884 29.762 -0.008 0.000 1.377 121 H HN 0.211 nan 8.280 nan 0.000 0.519 122 R N 0.147 120.639 120.500 -0.014 0.000 2.056 122 R HA -0.088 4.252 4.340 0.000 0.000 0.227 122 R C 2.505 178.760 176.300 -0.074 0.000 1.149 122 R CA 1.441 57.503 56.100 -0.062 0.000 0.937 122 R CB -0.250 30.050 30.300 0.000 0.000 0.835 122 R HN 0.150 nan 8.270 nan 0.000 0.430 123 V N 0.353 120.247 119.914 -0.033 0.000 2.261 123 V HA -0.063 4.057 4.120 0.000 0.000 0.246 123 V C 1.692 177.770 176.094 -0.027 0.000 1.047 123 V CA 1.642 63.927 62.300 -0.024 0.000 1.015 123 V CB -1.300 30.520 31.823 -0.005 0.000 0.642 123 V HN 0.851 nan 8.190 nan 0.000 0.446 124 G N 1.072 109.859 108.800 -0.020 0.000 2.562 124 G HA2 -0.250 3.710 3.960 0.000 0.000 0.250 124 G HA3 -0.250 3.710 3.960 0.000 0.000 0.250 124 G C -0.229 174.683 174.900 0.021 0.000 1.269 124 G CA 0.391 45.479 45.100 -0.020 0.000 0.919 124 G HN 1.005 nan 8.290 nan 0.000 0.574 125 K N -0.966 119.429 120.400 -0.008 0.000 2.625 125 K HA 0.617 4.937 4.320 0.000 0.000 0.284 125 K C -3.138 173.350 176.600 -0.187 0.000 0.984 125 K CA -1.233 55.045 56.287 -0.015 0.000 0.865 125 K CB 1.575 34.117 32.500 0.069 0.000 1.468 125 K HN 0.674 nan 8.250 nan 0.000 0.407 126 P HA 0.095 nan 4.420 nan 0.000 0.274 126 P C 0.050 176.988 177.300 -0.602 0.000 1.237 126 P CA -0.298 62.406 63.100 -0.660 0.000 0.793 126 P CB 0.924 31.962 31.700 -1.104 0.000 0.977 127 Q N 0.253 119.841 119.800 -0.352 0.000 2.197 127 Q HA -0.135 4.205 4.340 0.000 0.000 0.207 127 Q C 0.117 176.072 176.000 -0.075 0.000 0.984 127 Q CA 0.860 56.564 55.803 -0.164 0.000 0.869 127 Q CB -0.473 28.213 28.738 -0.087 0.000 0.906 127 Q HN 0.495 nan 8.270 nan 0.000 0.426 128 F N 0.909 120.762 119.950 -0.161 0.000 2.969 128 F HA -0.241 4.286 4.527 0.000 0.000 0.273 128 F C -0.020 175.829 175.800 0.080 0.000 0.986 128 F CA -0.527 57.334 58.000 -0.232 0.000 0.926 128 F CB -1.324 37.368 39.000 -0.513 0.000 0.887 128 F HN 0.164 nan 8.300 nan 0.000 0.816 129 N N 0.562 119.427 118.700 0.275 0.000 2.458 129 N HA 0.374 5.114 4.740 0.000 0.000 0.271 129 N C 0.248 175.927 175.510 0.282 0.000 1.210 129 N CA -0.790 52.344 53.050 0.139 0.000 0.978 129 N CB 0.590 38.931 38.487 -0.244 0.000 1.206 129 N HN 0.275 nan 8.380 nan 0.000 0.536 130 R N 0.782 121.322 120.500 0.068 0.000 2.543 130 R HA 0.004 4.344 4.340 0.000 0.000 0.277 130 R C 0.070 176.437 176.300 0.111 0.000 1.074 130 R CA -0.360 55.737 56.100 -0.004 0.000 1.076 130 R CB 0.384 30.646 30.300 -0.063 0.000 0.993 130 R HN 0.609 nan 8.270 nan 0.000 0.459 131 Q N 3.289 123.099 119.800 0.017 0.000 2.286 131 Q HA -0.097 4.243 4.340 0.000 0.000 0.290 131 Q C -0.705 175.322 176.000 0.046 0.000 1.049 131 Q CA 0.108 55.955 55.803 0.074 0.000 0.923 131 Q CB 0.573 29.314 28.738 0.006 0.000 1.183 131 Q HN 0.687 nan 8.270 nan 0.000 0.383 132 D N 0.800 121.211 120.400 0.018 0.000 3.070 132 D HA -0.268 4.372 4.640 0.000 0.000 0.220 132 D C 0.966 177.108 176.300 -0.264 0.000 1.176 132 D CA 1.567 55.405 54.000 -0.270 0.000 0.924 132 D CB -1.354 39.327 40.800 -0.198 0.000 1.124 132 D HN 0.980 nan 8.370 nan 0.000 0.411 133 H N 0.409 119.431 119.070 -0.081 0.000 2.489 133 H HA -0.164 4.392 4.556 0.000 0.000 0.295 133 H C 1.695 177.014 175.328 -0.015 0.000 1.082 133 H CA 2.049 58.081 56.048 -0.028 0.000 1.295 133 H CB -0.588 29.200 29.762 0.042 0.000 1.380 133 H HN 0.640 nan 8.280 nan 0.000 0.548 134 H N -0.221 118.370 119.070 -0.798 0.000 2.551 134 H HA 0.252 4.808 4.556 0.000 0.000 0.266 134 H C 1.767 176.950 175.328 -0.242 0.000 0.977 134 H CA 0.199 55.886 56.048 -0.602 0.000 1.163 134 H CB 0.120 29.563 29.762 -0.531 0.000 1.381 134 H HN 0.252 nan 8.280 nan 0.000 0.581 135 K N -0.278 119.791 120.400 -0.552 0.000 2.168 135 K HA 0.097 4.417 4.320 0.000 0.000 0.201 135 K C 0.202 176.703 176.600 -0.165 0.000 1.049 135 K CA 0.418 56.513 56.287 -0.320 0.000 0.974 135 K CB 0.425 32.716 32.500 -0.349 0.000 0.792 135 K HN -0.028 nan 8.250 nan 0.000 0.463 136 K N 1.157 121.467 120.400 -0.150 0.000 2.292 136 K HA 0.176 4.496 4.320 0.000 0.000 0.257 136 K C 0.137 176.707 176.600 -0.050 0.000 0.940 136 K CA -0.201 56.037 56.287 -0.081 0.000 0.811 136 K CB 1.356 33.815 32.500 -0.068 0.000 1.120 136 K HN -0.182 nan 8.250 nan 0.000 0.428 137 K N 2.154 122.536 120.400 -0.030 0.000 2.097 137 K HA -0.177 4.143 4.320 0.000 0.000 0.206 137 K C 1.424 178.025 176.600 0.001 0.000 1.049 137 K CA 1.548 57.830 56.287 -0.008 0.000 0.933 137 K CB 0.037 32.533 32.500 -0.005 0.000 0.717 137 K HN 0.550 nan 8.250 nan 0.000 0.442 138 R N 0.762 121.257 120.500 -0.007 0.000 2.285 138 R HA 0.000 4.340 4.340 0.000 0.000 0.213 138 R C 0.120 176.420 176.300 0.000 0.000 1.068 138 R CA 0.487 56.585 56.100 -0.004 0.000 1.004 138 R CB -0.088 30.205 30.300 -0.011 0.000 0.873 138 R HN -0.156 nan 8.270 nan 0.000 0.467 139 V N 3.049 122.964 119.914 0.003 0.000 2.318 139 V HA 0.165 4.285 4.120 0.000 0.000 0.271 139 V C 0.312 176.446 176.094 0.066 0.000 1.030 139 V CA -0.714 61.595 62.300 0.016 0.000 0.844 139 V CB 1.060 32.881 31.823 -0.002 0.000 1.015 139 V HN 0.434 nan 8.190 nan 0.000 0.460 140 S N 2.925 118.659 115.700 0.056 0.000 2.608 140 S HA 0.069 4.539 4.470 0.000 0.000 0.261 140 S C 1.413 176.060 174.600 0.078 0.000 1.314 140 S CA 0.484 58.728 58.200 0.073 0.000 0.992 140 S CB 1.141 64.363 63.200 0.036 0.000 0.935 140 S HN 0.746 nan 8.310 nan 0.000 0.564 141 T N 0.235 114.808 114.554 0.032 0.000 2.942 141 T HA 0.007 4.357 4.350 0.000 0.000 0.265 141 T C 1.086 175.752 174.700 -0.057 0.000 1.062 141 T CA 1.025 63.049 62.100 -0.128 0.000 1.139 141 T CB -0.750 68.028 68.868 -0.150 0.000 0.883 141 T HN 0.799 nan 8.240 nan 0.000 0.468 142 S N 2.351 118.054 115.700 0.005 0.000 2.737 142 S HA -0.042 4.428 4.470 0.000 0.000 0.315 142 S C 0.066 174.713 174.600 0.077 0.000 1.236 142 S CA -0.635 57.596 58.200 0.050 0.000 1.093 142 S CB -0.666 62.556 63.200 0.036 0.000 0.832 142 S HN 0.500 nan 8.310 nan 0.000 0.507 143 W N 6.672 127.948 121.300 -0.040 0.000 2.377 143 W HA 0.096 4.756 4.660 0.000 0.000 0.341 143 W C -0.259 176.241 176.519 -0.030 0.000 1.240 143 W CA 0.009 57.334 57.345 -0.033 0.000 1.311 143 W CB 0.287 29.719 29.460 -0.047 0.000 1.175 143 W HN 0.619 nan 8.180 nan 0.000 0.571 144 R N 4.852 124.757 120.500 -0.993 0.000 2.584 144 R HA 0.133 4.473 4.340 0.000 0.000 0.276 144 R C -0.703 174.949 176.300 -1.080 0.000 1.046 144 R CA -1.117 54.533 56.100 -0.751 0.000 0.906 144 R CB 1.820 31.891 30.300 -0.382 0.000 1.215 144 R HN 0.519 nan 8.270 nan 0.000 0.449 145 K N 4.458 124.502 120.400 -0.594 0.000 2.402 145 K HA 0.122 4.442 4.320 0.000 0.000 0.285 145 K C -1.856 174.574 176.600 -0.283 0.000 1.054 145 K CA -1.081 54.995 56.287 -0.353 0.000 1.001 145 K CB 0.467 32.926 32.500 -0.068 0.000 0.946 145 K HN 0.203 nan 8.250 nan 0.000 0.473 146 P HA 0.002 nan 4.420 nan 0.000 0.264 146 P C -0.524 176.728 177.300 -0.080 0.000 1.229 146 P CA -0.020 62.983 63.100 -0.162 0.000 0.780 146 P CB 0.692 32.327 31.700 -0.109 0.000 0.808 147 R N 2.179 122.634 120.500 -0.075 0.000 2.300 147 R HA 0.100 4.440 4.340 0.000 0.000 0.199 147 R C 1.329 177.612 176.300 -0.028 0.000 0.920 147 R CA 0.014 56.088 56.100 -0.042 0.000 1.046 147 R CB -0.347 29.926 30.300 -0.044 0.000 0.984 147 R HN 0.486 nan 8.270 nan 0.000 0.493 148 G N 2.420 111.200 108.800 -0.033 0.000 2.195 148 G HA2 -0.108 3.852 3.960 0.000 0.000 0.264 148 G HA3 -0.108 3.852 3.960 0.000 0.000 0.264 148 G C 0.863 175.757 174.900 -0.009 0.000 1.148 148 G CA -0.220 44.867 45.100 -0.021 0.000 1.023 148 G HN 0.129 nan 8.290 nan 0.000 0.429 149 Q N 1.667 121.463 119.800 -0.007 0.000 2.197 149 Q HA -0.174 4.166 4.340 0.000 0.000 0.211 149 Q C 2.363 178.365 176.000 0.003 0.000 0.993 149 Q CA 1.402 57.205 55.803 -0.000 0.000 0.883 149 Q CB -0.073 28.665 28.738 -0.001 0.000 0.916 149 Q HN 0.789 nan 8.270 nan 0.000 0.418 150 L N -0.070 121.154 121.223 0.001 0.000 2.607 150 L HA 0.159 4.500 4.340 0.000 0.000 0.228 150 L C 1.025 177.899 176.870 0.007 0.000 1.123 150 L CA -0.387 54.456 54.840 0.005 0.000 0.890 150 L CB 0.181 42.242 42.059 0.002 0.000 1.103 150 L HN -0.098 nan 8.230 nan 0.000 0.468 151 S N 0.884 116.586 115.700 0.004 0.000 2.702 151 S HA -0.065 4.405 4.470 0.000 0.000 0.314 151 S C 1.449 176.062 174.600 0.021 0.000 1.244 151 S CA -0.209 57.995 58.200 0.007 0.000 1.058 151 S CB 0.502 63.702 63.200 -0.001 0.000 0.783 151 S HN 0.163 nan 8.310 nan 0.000 0.503 152 K N 4.281 124.697 120.400 0.026 0.000 2.025 152 K HA -0.131 4.189 4.320 0.000 0.000 0.207 152 K C 2.161 178.793 176.600 0.054 0.000 1.049 152 K CA 1.641 57.950 56.287 0.037 0.000 0.933 152 K CB -0.797 31.725 32.500 0.037 0.000 0.714 152 K HN 0.860 nan 8.250 nan 0.000 0.438 153 Q N 1.193 121.032 119.800 0.063 0.000 2.030 153 Q HA -0.180 4.160 4.340 0.000 0.000 0.204 153 Q C 2.337 178.397 176.000 0.100 0.000 0.986 153 Q CA 1.597 57.458 55.803 0.096 0.000 0.843 153 Q CB -0.061 28.745 28.738 0.112 0.000 0.904 153 Q HN 0.222 nan 8.270 nan 0.000 0.420 154 R N 0.124 120.666 120.500 0.071 0.000 2.117 154 R HA -0.172 4.168 4.340 0.000 0.000 0.243 154 R C 1.963 178.304 176.300 0.068 0.000 1.143 154 R CA 1.802 57.943 56.100 0.068 0.000 0.968 154 R CB -0.092 30.229 30.300 0.034 0.000 0.863 154 R HN 0.228 nan 8.270 nan 0.000 0.444 155 R N -1.175 119.358 120.500 0.056 0.000 2.307 155 R HA 0.026 4.366 4.340 0.000 0.000 0.199 155 R C 1.300 177.635 176.300 0.058 0.000 1.000 155 R CA 0.635 56.765 56.100 0.050 0.000 1.023 155 R CB 0.237 30.559 30.300 0.038 0.000 0.908 155 R HN 0.628 nan 8.270 nan 0.000 0.473 156 G N 1.052 109.897 108.800 0.074 0.000 2.241 156 G HA2 -0.286 3.674 3.960 0.000 0.000 0.244 156 G HA3 -0.286 3.674 3.960 0.000 0.000 0.244 156 G C 0.361 175.302 174.900 0.069 0.000 0.998 156 G CA -0.177 44.970 45.100 0.079 0.000 0.621 156 G HN 0.248 nan 8.290 nan 0.000 0.519 157 I N 2.137 122.741 120.570 0.057 0.000 3.114 157 I HA -0.074 4.096 4.170 0.000 0.000 0.320 157 I C 1.297 177.445 176.117 0.052 0.000 1.230 157 I CA 0.724 62.052 61.300 0.048 0.000 1.440 157 I CB 0.368 38.394 38.000 0.043 0.000 1.334 157 I HN 0.207 nan 8.210 nan 0.000 0.532 158 K N 5.700 126.126 120.400 0.044 0.000 2.484 158 K HA 0.086 4.406 4.320 0.000 0.000 0.280 158 K C 1.086 177.709 176.600 0.038 0.000 1.013 158 K CA 1.031 57.343 56.287 0.041 0.000 1.029 158 K CB 0.259 32.778 32.500 0.032 0.000 0.902 158 K HN 0.937 nan 8.250 nan 0.000 0.481 159 G N 3.811 112.634 108.800 0.038 0.000 2.238 159 G HA2 -0.184 3.776 3.960 0.000 0.000 0.217 159 G HA3 -0.184 3.776 3.960 0.000 0.000 0.217 159 G C 0.674 175.602 174.900 0.047 0.000 0.996 159 G CA -0.104 45.016 45.100 0.032 0.000 0.632 159 G HN 0.596 nan 8.290 nan 0.000 0.503 160 K N 1.348 121.786 120.400 0.063 0.000 2.459 160 K HA 0.437 4.757 4.320 0.000 0.000 0.193 160 K C 1.321 177.985 176.600 0.107 0.000 1.030 160 K CA 1.138 57.476 56.287 0.086 0.000 1.026 160 K CB -0.084 32.467 32.500 0.084 0.000 0.809 160 K HN 1.809 nan 8.250 nan 0.000 0.504 161 G N 1.354 110.206 108.800 0.085 0.000 2.619 161 G HA2 -0.146 3.814 3.960 0.000 0.000 0.686 161 G HA3 -0.146 3.814 3.960 0.000 0.000 0.686 161 G C -1.478 173.482 174.900 0.101 0.000 1.256 161 G CA -0.932 44.215 45.100 0.078 0.000 0.826 161 G HN 0.061 nan 8.290 nan 0.000 0.619 162 D N 0.345 120.758 120.400 0.022 0.000 2.304 162 D HA 0.478 5.118 4.640 0.000 0.000 0.250 162 D C 0.549 176.977 176.300 0.214 0.000 1.107 162 D CA 0.531 54.569 54.000 0.063 0.000 0.885 162 D CB 1.683 42.397 40.800 -0.143 0.000 1.192 162 D HN 0.462 nan 8.370 nan 0.000 0.436 163 T N 1.113 115.827 114.554 0.266 0.000 2.845 163 T HA 0.178 4.528 4.350 0.000 0.000 0.288 163 T C 0.206 174.856 174.700 -0.084 0.000 0.980 163 T CA -0.691 61.573 62.100 0.274 0.000 1.071 163 T CB 0.726 69.792 68.868 0.330 0.000 0.941 163 T HN 0.026 nan 8.240 nan 0.000 0.487 164 V N 6.187 125.649 119.914 -0.754 0.000 2.539 164 V HA 0.147 4.267 4.120 0.000 0.000 0.300 164 V C 0.556 176.434 176.094 -0.361 0.000 1.019 164 V CA 0.773 62.399 62.300 -1.123 0.000 1.160 164 V CB -0.299 30.664 31.823 -1.433 0.000 0.901 164 V HN 0.899 nan 8.190 nan 0.000 0.481 165 E N 2.610 122.701 120.200 -0.180 0.000 2.433 165 E HA 0.656 5.006 4.350 0.000 0.000 0.273 165 E C 0.686 177.340 176.600 0.091 0.000 0.950 165 E CA -0.353 56.089 56.400 0.070 0.000 0.796 165 E CB 1.788 31.634 29.700 0.244 0.000 1.330 165 E HN 0.485 nan 8.360 nan 0.000 0.455 166 A N 0.591 123.447 122.820 0.059 0.000 1.968 166 A HA -0.017 4.303 4.320 0.000 0.000 0.217 166 A C 1.858 179.471 177.584 0.047 0.000 1.169 166 A CA 1.590 53.648 52.037 0.036 0.000 0.638 166 A CB -0.865 18.144 19.000 0.015 0.000 0.812 166 A HN 0.662 nan 8.150 nan 0.000 0.446 167 G N -2.032 106.785 108.800 0.028 0.000 2.653 167 G HA2 -0.058 3.902 3.960 0.000 0.000 0.212 167 G HA3 -0.058 3.902 3.960 0.000 0.000 0.212 167 G C 0.936 175.737 174.900 -0.164 0.000 1.138 167 G CA 0.608 45.656 45.100 -0.088 0.000 0.782 167 G HN 0.470 nan 8.290 nan 0.000 0.535 168 F N 0.248 120.202 119.950 0.007 0.000 2.749 168 F HA 0.344 4.871 4.527 0.000 0.000 0.300 168 F C 1.434 177.247 175.800 0.021 0.000 1.103 168 F CA -0.507 57.519 58.000 0.043 0.000 1.342 168 F CB 0.311 39.390 39.000 0.131 0.000 1.098 168 F HN -0.182 nan 8.300 nan 0.000 0.586 169 R N 1.455 122.036 120.500 0.136 0.000 2.697 169 R HA 0.030 4.370 4.340 0.000 0.000 0.265 169 R C 0.652 176.988 176.300 0.059 0.000 1.009 169 R CA 0.126 56.271 56.100 0.075 0.000 1.099 169 R CB 0.135 30.456 30.300 0.035 0.000 0.965 169 R HN 0.189 nan 8.270 nan 0.000 0.428 170 S N 2.562 118.293 115.700 0.052 0.000 2.632 170 S HA 0.387 4.857 4.470 0.000 0.000 0.267 170 S C -2.349 172.267 174.600 0.026 0.000 1.276 170 S CA -1.414 56.811 58.200 0.041 0.000 0.998 170 S CB 0.808 64.034 63.200 0.043 0.000 0.953 170 S HN 0.282 nan 8.310 nan 0.000 0.547 171 P HA 0.109 nan 4.420 nan 0.000 0.261 171 P C 0.843 178.152 177.300 0.015 0.000 1.183 171 P CA 0.190 63.299 63.100 0.014 0.000 0.761 171 P CB 0.057 31.764 31.700 0.013 0.000 0.785 172 T N 2.783 117.344 114.554 0.011 0.000 2.649 172 T HA -0.316 4.034 4.350 0.000 0.000 0.268 172 T C 1.684 176.392 174.700 0.014 0.000 1.036 172 T CA 2.241 64.348 62.100 0.012 0.000 1.157 172 T CB -0.531 68.342 68.868 0.008 0.000 0.861 172 T HN 0.495 nan 8.240 nan 0.000 0.445 173 A N 0.292 123.119 122.820 0.012 0.000 1.837 173 A HA -0.100 4.220 4.320 0.000 0.000 0.216 173 A C 2.451 180.045 177.584 0.016 0.000 1.210 173 A CA 2.013 54.057 52.037 0.012 0.000 0.632 173 A CB -1.209 17.796 19.000 0.008 0.000 0.843 173 A HN 0.382 nan 8.150 nan 0.000 0.448 174 V N 0.279 120.204 119.914 0.017 0.000 3.623 174 V HA 0.064 4.184 4.120 0.000 0.000 0.271 174 V C 1.234 177.346 176.094 0.030 0.000 1.248 174 V CA 0.185 62.499 62.300 0.022 0.000 1.156 174 V CB -0.947 30.887 31.823 0.019 0.000 0.870 174 V HN 0.511 nan 8.190 nan 0.000 0.453 175 R N 0.343 120.860 120.500 0.028 0.000 2.504 175 R HA 0.201 4.541 4.340 0.000 0.000 0.291 175 R C 1.272 177.593 176.300 0.035 0.000 0.974 175 R CA 1.175 57.294 56.100 0.030 0.000 1.077 175 R CB -0.133 30.183 30.300 0.026 0.000 0.926 175 R HN 0.507 nan 8.270 nan 0.000 0.407 176 G N 3.179 112.003 108.800 0.039 0.000 2.176 176 G HA2 -0.290 3.670 3.960 0.000 0.000 0.253 176 G HA3 -0.290 3.670 3.960 0.000 0.000 0.253 176 G C -0.078 174.860 174.900 0.064 0.000 0.979 176 G CA 0.151 45.278 45.100 0.045 0.000 0.641 176 G HN 0.581 nan 8.290 nan 0.000 0.530 177 K N 1.031 121.472 120.400 0.067 0.000 2.298 177 K HA 0.257 4.577 4.320 0.000 0.000 0.280 177 K C 0.743 177.417 176.600 0.123 0.000 1.032 177 K CA -0.676 55.672 56.287 0.100 0.000 0.958 177 K CB 0.415 32.963 32.500 0.080 0.000 0.978 177 K HN 0.401 nan 8.250 nan 0.000 0.472 178 H N 5.144 124.259 119.070 0.075 0.000 2.948 178 H HA -0.020 4.536 4.556 0.000 0.000 0.351 178 H C -1.606 173.761 175.328 0.064 0.000 1.079 178 H CA -0.907 55.188 56.048 0.078 0.000 1.407 178 H CB 1.099 30.931 29.762 0.116 0.000 1.373 178 H HN 0.461 nan 8.280 nan 0.000 0.605 179 P HA -0.176 nan 4.420 nan 0.000 0.222 179 P C 1.244 178.580 177.300 0.060 0.000 1.142 179 P CA 1.615 64.660 63.100 -0.091 0.000 0.788 179 P CB 0.039 31.630 31.700 -0.181 0.000 0.767 180 S N -1.621 114.296 115.700 0.362 0.000 2.515 180 S HA 0.149 4.619 4.470 0.000 0.000 0.231 180 S C 1.812 176.447 174.600 0.059 0.000 0.987 180 S CA 1.016 59.379 58.200 0.272 0.000 0.936 180 S CB -1.116 62.341 63.200 0.429 0.000 0.766 180 S HN 0.337 nan 8.310 nan 0.000 0.528 181 G N 0.217 109.071 108.800 0.090 0.000 2.279 181 G HA2 -0.228 3.732 3.960 0.000 0.000 0.223 181 G HA3 -0.228 3.732 3.960 0.000 0.000 0.223 181 G C 0.070 174.970 174.900 0.000 0.000 1.015 181 G CA -0.177 44.909 45.100 -0.023 0.000 0.621 181 G HN 0.512 nan 8.290 nan 0.000 0.506 182 F N 2.144 122.128 119.950 0.057 0.000 2.595 182 F HA 0.368 4.895 4.527 0.000 0.000 0.359 182 F C 1.061 176.884 175.800 0.038 0.000 1.147 182 F CA 0.129 58.136 58.000 0.013 0.000 1.341 182 F CB 0.538 39.498 39.000 -0.067 0.000 1.104 182 F HN -0.034 nan 8.300 nan 0.000 0.603 183 E N 2.835 123.210 120.200 0.291 0.000 2.174 183 E HA 0.124 4.474 4.350 0.000 0.000 0.282 183 E C -0.557 176.109 176.600 0.110 0.000 0.992 183 E CA -0.374 56.123 56.400 0.161 0.000 0.803 183 E CB 1.210 30.979 29.700 0.114 0.000 1.090 183 E HN 0.561 nan 8.360 nan 0.000 0.396 184 E N 1.361 121.613 120.200 0.085 0.000 2.338 184 E HA 0.222 4.572 4.350 0.000 0.000 0.272 184 E C -0.712 175.890 176.600 0.004 0.000 1.029 184 E CA -0.207 56.210 56.400 0.028 0.000 0.872 184 E CB 1.419 31.152 29.700 0.055 0.000 1.015 184 E HN 0.085 nan 8.360 nan 0.000 0.417 185 V N 4.148 124.040 119.914 -0.036 0.000 2.409 185 V HA 0.192 4.312 4.120 0.000 0.000 0.290 185 V C -0.118 175.940 176.094 -0.061 0.000 1.017 185 V CA -0.715 61.564 62.300 -0.035 0.000 0.841 185 V CB 1.509 33.310 31.823 -0.036 0.000 1.003 185 V HN 0.565 nan 8.190 nan 0.000 0.426 186 R N 3.710 124.176 120.500 -0.056 0.000 2.345 186 R HA 0.387 4.727 4.340 0.000 0.000 0.331 186 R C -0.705 175.491 176.300 -0.173 0.000 1.067 186 R CA 0.130 56.158 56.100 -0.120 0.000 0.962 186 R CB 0.817 31.064 30.300 -0.089 0.000 0.987 186 R HN 0.534 nan 8.270 nan 0.000 0.451 187 V N 5.935 125.720 119.914 -0.214 0.000 2.398 187 V HA 0.240 4.360 4.120 0.000 0.000 0.286 187 V C 0.043 175.973 176.094 -0.274 0.000 1.026 187 V CA -0.288 61.909 62.300 -0.171 0.000 0.868 187 V CB 1.455 33.221 31.823 -0.094 0.000 0.982 187 V HN 0.936 nan 8.190 nan 0.000 0.443 188 H N 6.225 125.291 119.070 -0.008 0.000 2.654 188 H HA 0.294 4.850 4.556 0.000 0.000 0.264 188 H C 0.524 175.848 175.328 -0.006 0.000 0.954 188 H CA 0.696 56.741 56.048 -0.005 0.000 1.199 188 H CB 0.681 30.442 29.762 -0.003 0.000 1.446 188 H HN 0.854 nan 8.280 nan 0.000 0.516 189 N N -1.186 117.567 118.700 0.089 0.000 3.378 189 N HA -0.015 4.725 4.740 0.000 0.000 0.294 189 N C 0.563 176.086 175.510 0.022 0.000 1.544 189 N CA -0.374 52.704 53.050 0.048 0.000 0.872 189 N CB 1.570 40.088 38.487 0.051 0.000 1.670 189 N HN -0.236 nan 8.380 nan 0.000 0.551 190 V N 0.446 120.367 119.914 0.013 0.000 2.343 190 V HA -0.156 3.964 4.120 0.000 0.000 0.247 190 V C 1.370 177.466 176.094 0.004 0.000 1.051 190 V CA 1.764 64.066 62.300 0.003 0.000 1.036 190 V CB -0.709 31.114 31.823 0.000 0.000 0.654 190 V HN 0.650 nan 8.190 nan 0.000 0.451 191 D N 0.103 120.510 120.400 0.011 0.000 2.390 191 D HA -0.097 4.543 4.640 0.000 0.000 0.235 191 D C 1.358 177.667 176.300 0.014 0.000 1.040 191 D CA 0.615 54.621 54.000 0.010 0.000 0.923 191 D CB 0.020 40.826 40.800 0.011 0.000 0.886 191 D HN 0.554 nan 8.370 nan 0.000 0.532 192 D N -0.113 120.296 120.400 0.016 0.000 2.323 192 D HA 0.028 4.668 4.640 0.000 0.000 0.218 192 D C 2.109 178.408 176.300 -0.001 0.000 0.973 192 D CA -0.013 53.998 54.000 0.018 0.000 0.890 192 D CB 0.368 41.184 40.800 0.028 0.000 1.011 192 D HN 0.240 nan 8.370 nan 0.000 0.499 193 L N 1.140 122.356 121.223 -0.011 0.000 2.740 193 L HA -0.056 4.284 4.340 0.000 0.000 0.242 193 L C 0.851 177.712 176.870 -0.016 0.000 1.175 193 L CA 0.605 55.432 54.840 -0.022 0.000 0.859 193 L CB -0.293 41.750 42.059 -0.027 0.000 0.992 193 L HN -0.098 nan 8.230 nan 0.000 0.454 194 E N -0.276 119.919 120.200 -0.007 0.000 2.109 194 E HA 0.387 4.737 4.350 0.000 0.000 0.278 194 E C 0.702 177.301 176.600 -0.002 0.000 0.954 194 E CA 0.403 56.800 56.400 -0.004 0.000 0.779 194 E CB 0.936 30.636 29.700 -0.001 0.000 1.093 194 E HN 0.180 nan 8.360 nan 0.000 0.401 195 G N 2.743 111.542 108.800 -0.002 0.000 2.192 195 G HA2 -0.219 3.741 3.960 0.000 0.000 0.193 195 G HA3 -0.219 3.741 3.960 0.000 0.000 0.193 195 G C -0.058 174.843 174.900 0.002 0.000 0.999 195 G CA -0.080 45.021 45.100 0.002 0.000 0.659 195 G HN 0.469 nan 8.290 nan 0.000 0.503 196 V N 1.955 121.866 119.914 -0.006 0.000 2.432 196 V HA 0.441 4.561 4.120 0.000 0.000 0.271 196 V C 0.208 176.301 176.094 -0.002 0.000 1.046 196 V CA -0.596 61.698 62.300 -0.010 0.000 0.945 196 V CB 1.633 33.438 31.823 -0.031 0.000 0.992 196 V HN 0.317 nan 8.190 nan 0.000 0.471 197 D N 4.453 124.862 120.400 0.014 0.000 2.352 197 D HA 0.174 4.814 4.640 0.000 0.000 0.245 197 D C 1.344 177.675 176.300 0.051 0.000 1.224 197 D CA 0.224 54.243 54.000 0.032 0.000 0.879 197 D CB 1.599 42.425 40.800 0.042 0.000 1.057 197 D HN 0.630 nan 8.370 nan 0.000 0.491 198 G N 3.363 112.187 108.800 0.040 0.000 2.586 198 G HA2 -0.212 3.748 3.960 0.000 0.000 0.215 198 G HA3 -0.212 3.748 3.960 0.000 0.000 0.215 198 G C 0.917 175.928 174.900 0.184 0.000 1.128 198 G CA 0.245 45.380 45.100 0.058 0.000 0.774 198 G HN 0.510 nan 8.290 nan 0.000 0.543 199 D N -0.775 119.723 120.400 0.162 0.000 2.367 199 D HA 0.053 4.694 4.640 0.000 0.000 0.207 199 D C 1.914 178.319 176.300 0.176 0.000 1.034 199 D CA 0.673 54.767 54.000 0.156 0.000 0.861 199 D CB 0.559 41.399 40.800 0.066 0.000 0.943 199 D HN 0.218 nan 8.370 nan 0.000 0.515 200 T N 0.376 115.064 114.554 0.224 0.000 3.311 200 T HA 0.077 4.427 4.350 0.000 0.000 0.239 200 T C 0.356 175.283 174.700 0.378 0.000 0.976 200 T CA -0.094 62.130 62.100 0.207 0.000 1.283 200 T CB 0.647 69.579 68.868 0.107 0.000 1.113 200 T HN -0.062 nan 8.240 nan 0.000 0.392 201 E N 1.433 121.756 120.200 0.206 0.000 2.229 201 E HA 0.618 4.968 4.350 0.000 0.000 0.283 201 E C -0.581 175.922 176.600 -0.160 0.000 1.030 201 E CA -0.545 55.907 56.400 0.088 0.000 0.836 201 E CB 1.420 31.135 29.700 0.025 0.000 1.068 201 E HN 0.458 nan 8.360 nan 0.000 0.401 202 A N 2.942 125.534 122.820 -0.380 0.000 2.247 202 A HA 0.635 4.955 4.320 0.000 0.000 0.313 202 A C -0.596 176.786 177.584 -0.337 0.000 1.109 202 A CA -0.603 51.009 52.037 -0.709 0.000 0.890 202 A CB 1.248 19.613 19.000 -1.058 0.000 1.239 202 A HN 0.445 nan 8.150 nan 0.000 0.506 203 V N -0.271 119.462 119.914 -0.301 0.000 2.769 203 V HA 0.688 4.808 4.120 0.000 0.000 0.312 203 V C -0.387 175.617 176.094 -0.150 0.000 1.061 203 V CA -0.676 61.514 62.300 -0.184 0.000 0.931 203 V CB 1.847 33.581 31.823 -0.149 0.000 1.010 203 V HN 0.896 nan 8.190 nan 0.000 0.433 204 R N 5.163 125.594 120.500 -0.115 0.000 2.472 204 R HA 0.531 4.871 4.340 0.000 0.000 0.294 204 R C -0.968 175.266 176.300 -0.110 0.000 1.243 204 R CA -0.501 55.545 56.100 -0.091 0.000 1.023 204 R CB 0.825 31.088 30.300 -0.061 0.000 1.157 204 R HN 0.715 nan 8.270 nan 0.000 0.530 205 I N 3.615 124.126 120.570 -0.097 0.000 2.648 205 I HA 0.155 4.325 4.170 0.000 0.000 0.284 205 I C 1.180 177.227 176.117 -0.116 0.000 1.153 205 I CA -0.193 61.040 61.300 -0.112 0.000 1.426 205 I CB 1.014 38.975 38.000 -0.064 0.000 1.381 205 I HN 0.625 nan 8.210 nan 0.000 0.571 206 A N 4.603 127.312 122.820 -0.185 0.000 2.455 206 A HA 0.083 4.403 4.320 0.000 0.000 0.244 206 A C 1.472 179.041 177.584 -0.026 0.000 1.099 206 A CA 0.443 52.409 52.037 -0.117 0.000 0.786 206 A CB 0.106 19.046 19.000 -0.101 0.000 1.051 206 A HN 0.933 nan 8.150 nan 0.000 0.508 207 S N 0.097 115.800 115.700 0.005 0.000 2.377 207 S HA -0.124 4.346 4.470 0.000 0.000 0.223 207 S C 1.674 176.290 174.600 0.026 0.000 1.030 207 S CA 1.305 59.514 58.200 0.015 0.000 0.970 207 S CB -0.446 62.765 63.200 0.018 0.000 0.830 207 S HN 0.697 nan 8.310 nan 0.000 0.473 208 K N 1.006 121.432 120.400 0.044 0.000 2.127 208 K HA -0.036 4.284 4.320 0.000 0.000 0.208 208 K C 0.296 176.921 176.600 0.042 0.000 1.047 208 K CA 1.036 57.350 56.287 0.047 0.000 0.927 208 K CB -0.857 31.683 32.500 0.066 0.000 0.716 208 K HN 0.298 nan 8.250 nan 0.000 0.450 209 V N 1.671 121.613 119.914 0.047 0.000 2.752 209 V HA -0.082 4.038 4.120 0.000 0.000 0.306 209 V C 1.078 177.185 176.094 0.023 0.000 1.099 209 V CA 0.405 62.727 62.300 0.036 0.000 1.240 209 V CB 0.398 32.236 31.823 0.025 0.000 0.887 209 V HN 0.347 nan 8.190 nan 0.000 0.499 210 G N 2.677 111.490 108.800 0.021 0.000 2.528 210 G HA2 0.486 4.446 3.960 0.000 0.000 0.289 210 G HA3 0.486 4.446 3.960 0.000 0.000 0.289 210 G C 0.953 175.861 174.900 0.013 0.000 1.192 210 G CA -0.116 44.994 45.100 0.016 0.000 0.921 210 G HN 1.027 nan 8.290 nan 0.000 0.512 211 A N 0.172 123.000 122.820 0.012 0.000 1.902 211 A HA -0.074 4.246 4.320 0.000 0.000 0.217 211 A C 2.327 179.915 177.584 0.008 0.000 1.181 211 A CA 1.880 53.924 52.037 0.011 0.000 0.623 211 A CB -0.508 18.499 19.000 0.012 0.000 0.818 211 A HN 0.681 nan 8.150 nan 0.000 0.443 212 R N -0.136 120.368 120.500 0.007 0.000 2.094 212 R HA -0.189 4.151 4.340 0.000 0.000 0.239 212 R C 2.208 178.510 176.300 0.004 0.000 1.137 212 R CA 2.142 58.245 56.100 0.005 0.000 0.943 212 R CB -0.308 29.996 30.300 0.005 0.000 0.850 212 R HN 0.494 nan 8.270 nan 0.000 0.433 213 K N -0.021 120.383 120.400 0.006 0.000 2.288 213 K HA -0.063 4.257 4.320 0.000 0.000 0.201 213 K C 2.177 178.778 176.600 0.002 0.000 1.048 213 K CA 0.647 56.938 56.287 0.006 0.000 0.956 213 K CB 0.132 32.639 32.500 0.012 0.000 0.746 213 K HN 0.168 nan 8.250 nan 0.000 0.461 214 R N 0.473 120.974 120.500 0.002 0.000 2.075 214 R HA -0.118 4.222 4.340 0.000 0.000 0.232 214 R C 2.123 178.418 176.300 -0.008 0.000 1.126 214 R CA 1.427 57.525 56.100 -0.003 0.000 0.963 214 R CB -0.056 30.245 30.300 0.002 0.000 0.858 214 R HN 0.301 nan 8.270 nan 0.000 0.435 215 E N 0.723 120.920 120.200 -0.005 0.000 2.058 215 E HA -0.244 4.106 4.350 0.000 0.000 0.194 215 E C 1.980 178.573 176.600 -0.013 0.000 0.997 215 E CA 1.349 57.743 56.400 -0.009 0.000 0.801 215 E CB 0.128 29.825 29.700 -0.006 0.000 0.746 215 E HN 0.243 nan 8.360 nan 0.000 0.450 216 R N 0.106 120.601 120.500 -0.009 0.000 2.070 216 R HA -0.121 4.219 4.340 0.000 0.000 0.233 216 R C 2.589 178.880 176.300 -0.015 0.000 1.137 216 R CA 1.603 57.697 56.100 -0.010 0.000 0.945 216 R CB -0.385 29.911 30.300 -0.006 0.000 0.845 216 R HN 0.289 nan 8.270 nan 0.000 0.430 217 I N 0.975 121.536 120.570 -0.015 0.000 2.118 217 I HA -0.320 3.850 4.170 0.000 0.000 0.241 217 I C 2.256 178.354 176.117 -0.031 0.000 1.070 217 I CA 1.604 62.890 61.300 -0.022 0.000 1.327 217 I CB -0.420 37.566 38.000 -0.023 0.000 1.034 217 I HN 0.281 nan 8.210 nan 0.000 0.405 218 E N 0.798 120.979 120.200 -0.031 0.000 2.033 218 E HA -0.304 4.046 4.350 0.000 0.000 0.199 218 E C 2.035 178.611 176.600 -0.040 0.000 1.011 218 E CA 2.011 58.387 56.400 -0.040 0.000 0.815 218 E CB -0.284 29.394 29.700 -0.037 0.000 0.755 218 E HN 0.655 nan 8.360 nan 0.000 0.451 219 E N 1.146 121.326 120.200 -0.032 0.000 2.049 219 E HA -0.290 4.060 4.350 0.000 0.000 0.198 219 E C 2.046 178.629 176.600 -0.029 0.000 1.007 219 E CA 1.635 58.018 56.400 -0.029 0.000 0.809 219 E CB -0.234 29.452 29.700 -0.023 0.000 0.749 219 E HN 0.094 nan 8.360 nan 0.000 0.450 220 E N 0.828 121.013 120.200 -0.026 0.000 2.153 220 E HA -0.117 4.233 4.350 0.000 0.000 0.194 220 E C 1.915 178.497 176.600 -0.030 0.000 0.988 220 E CA 1.389 57.775 56.400 -0.024 0.000 0.811 220 E CB -0.245 29.443 29.700 -0.020 0.000 0.746 220 E HN 0.443 nan 8.360 nan 0.000 0.466 221 A N 0.366 123.163 122.820 -0.039 0.000 1.929 221 A HA -0.167 4.153 4.320 0.000 0.000 0.216 221 A C 2.121 179.673 177.584 -0.053 0.000 1.176 221 A CA 1.522 53.528 52.037 -0.052 0.000 0.628 221 A CB -0.505 18.455 19.000 -0.066 0.000 0.816 221 A HN 0.382 nan 8.150 nan 0.000 0.444 222 E N 0.123 120.295 120.200 -0.048 0.000 2.047 222 E HA -0.236 4.114 4.350 0.000 0.000 0.191 222 E C 1.301 177.882 176.600 -0.032 0.000 0.987 222 E CA 1.570 57.944 56.400 -0.043 0.000 0.799 222 E CB -0.184 29.491 29.700 -0.042 0.000 0.752 222 E HN 0.598 nan 8.360 nan 0.000 0.449 223 D N -0.103 120.281 120.400 -0.027 0.000 2.178 223 D HA -0.070 4.570 4.640 0.000 0.000 0.202 223 D C 1.327 177.617 176.300 -0.017 0.000 0.974 223 D CA 1.251 55.239 54.000 -0.020 0.000 0.841 223 D CB 0.018 40.808 40.800 -0.017 0.000 0.953 223 D HN 0.287 nan 8.370 nan 0.000 0.478 224 A N 0.046 122.853 122.820 -0.021 0.000 2.276 224 A HA 0.446 4.766 4.320 0.000 0.000 0.212 224 A C 1.396 178.969 177.584 -0.018 0.000 1.230 224 A CA 0.537 52.564 52.037 -0.018 0.000 0.844 224 A CB -0.703 18.284 19.000 -0.021 0.000 0.860 224 A HN 0.204 nan 8.150 nan 0.000 0.486 225 G N -0.105 108.683 108.800 -0.020 0.000 2.351 225 G HA2 -0.208 3.752 3.960 0.000 0.000 0.297 225 G HA3 -0.208 3.752 3.960 0.000 0.000 0.297 225 G C -0.282 174.601 174.900 -0.028 0.000 1.054 225 G CA 0.565 45.656 45.100 -0.015 0.000 1.123 225 G HN 0.622 nan 8.290 nan 0.000 0.512 226 I N -0.149 120.384 120.570 -0.061 0.000 2.512 226 I HA 0.362 4.532 4.170 0.000 0.000 0.287 226 I C 0.531 176.553 176.117 -0.158 0.000 1.069 226 I CA -1.021 60.208 61.300 -0.117 0.000 1.056 226 I CB 1.802 39.734 38.000 -0.114 0.000 1.229 226 I HN 0.295 nan 8.210 nan 0.000 0.429 227 R N 5.140 125.492 120.500 -0.247 0.000 2.543 227 R HA 0.458 4.798 4.340 0.000 0.000 0.277 227 R C -1.218 174.925 176.300 -0.262 0.000 1.074 227 R CA -0.221 55.733 56.100 -0.245 0.000 1.076 227 R CB 1.038 31.148 30.300 -0.316 0.000 0.993 227 R HN 0.453 nan 8.270 nan 0.000 0.459 228 V N 7.224 127.033 119.914 -0.175 0.000 2.347 228 V HA 0.100 4.220 4.120 0.000 0.000 0.280 228 V C 1.385 177.403 176.094 -0.126 0.000 1.021 228 V CA -0.420 61.793 62.300 -0.145 0.000 0.847 228 V CB 1.470 33.236 31.823 -0.094 0.000 0.990 228 V HN 0.871 nan 8.190 nan 0.000 0.444 229 L N 3.632 124.764 121.223 -0.152 0.000 2.131 229 L HA -0.068 4.272 4.340 0.000 0.000 0.210 229 L C 1.200 178.062 176.870 -0.012 0.000 1.092 229 L CA 1.171 55.941 54.840 -0.115 0.000 0.759 229 L CB -0.153 41.814 42.059 -0.152 0.000 0.903 229 L HN 0.876 nan 8.230 nan 0.000 0.435 230 N N -0.083 118.613 118.700 -0.006 0.000 2.886 230 N HA 0.254 4.994 4.740 0.000 0.000 0.285 230 N C -2.753 172.790 175.510 0.056 0.000 1.706 230 N CA -1.253 51.822 53.050 0.041 0.000 0.904 230 N CB 0.386 38.886 38.487 0.021 0.000 1.224 230 N HN 0.074 nan 8.380 nan 0.000 0.488 231 P HA 0.149 nan 4.420 nan 0.000 0.274 231 P C -0.115 177.271 177.300 0.144 0.000 1.246 231 P CA 0.064 63.194 63.100 0.050 0.000 0.795 231 P CB 0.967 32.642 31.700 -0.041 0.000 1.006 232 T N 1.402 115.988 114.554 0.053 0.000 2.910 232 T HA 0.250 4.600 4.350 0.000 0.000 0.293 232 T C -0.529 174.203 174.700 0.054 0.000 1.015 232 T CA 0.425 62.591 62.100 0.110 0.000 1.094 232 T CB -0.106 68.784 68.868 0.036 0.000 0.968 232 T HN 0.185 nan 8.240 nan 0.000 0.521 233 Y N 1.809 122.106 120.300 -0.005 0.000 2.417 233 Y HA 0.491 5.041 4.550 0.000 0.000 0.336 233 Y C 0.065 175.964 175.900 -0.002 0.000 0.961 233 Y CA -0.808 57.290 58.100 -0.003 0.000 1.215 233 Y CB 0.694 39.154 38.460 -0.000 0.000 1.120 233 Y HN 0.280 nan 8.280 nan 0.000 0.499 234 V N 3.178 123.099 119.914 0.012 0.000 2.881 234 V HA 0.472 4.593 4.120 0.000 0.000 0.316 234 V C -0.578 175.523 176.094 0.012 0.000 1.070 234 V CA -1.252 61.056 62.300 0.014 0.000 0.976 234 V CB 2.001 33.813 31.823 -0.017 0.000 1.038 234 V HN 0.594 nan 8.190 nan 0.000 0.446 235 E N 1.835 122.045 120.200 0.017 0.000 2.266 235 E HA 0.709 5.059 4.350 0.000 0.000 0.277 235 E C -0.661 175.940 176.600 0.002 0.000 1.018 235 E CA -0.503 55.906 56.400 0.016 0.000 0.840 235 E CB 1.417 31.129 29.700 0.020 0.000 1.082 235 E HN 0.313 nan 8.360 nan 0.000 0.395 236 V N 0.000 119.915 119.914 0.001 0.000 2.409 236 V HA 0.000 4.120 4.120 0.000 0.000 0.244 236 V CA 0.000 62.297 62.300 -0.004 0.000 1.235 236 V CB 0.000 31.815 31.823 -0.013 0.000 1.184 236 V HN 0.000 nan 8.190 nan 0.000 0.556