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 1k9m_1_Z 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 0.019 0.000 1.109 95 T CA 0.000 62.109 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 1.216 121.431 120.200 0.024 0.000 2.369 96 E HA 0.707 5.057 4.350 0.000 0.000 0.270 96 E C -1.161 175.469 176.600 0.049 0.000 0.909 96 E CA -1.136 55.284 56.400 0.034 0.000 0.775 96 E CB 1.485 31.204 29.700 0.032 0.000 1.270 96 E HN 0.115 nan 8.360 nan 0.000 0.445 97 L N 1.969 123.238 121.223 0.076 0.000 2.367 97 L HA 0.250 4.590 4.340 0.000 0.000 0.275 97 L C -0.060 176.897 176.870 0.145 0.000 1.129 97 L CA -0.250 54.669 54.840 0.131 0.000 0.839 97 L CB 0.666 42.835 42.059 0.183 0.000 1.133 97 L HN 0.483 nan 8.230 nan 0.000 0.453 98 Q N 2.639 122.489 119.800 0.084 0.000 2.305 98 Q HA 0.524 4.864 4.340 0.000 0.000 0.271 98 Q C -0.843 175.000 176.000 -0.262 0.000 1.046 98 Q CA -0.620 55.161 55.803 -0.036 0.000 0.798 98 Q CB 2.556 31.272 28.738 -0.037 0.000 1.286 98 Q HN 0.712 nan 8.270 nan 0.000 0.435 99 A N 2.847 125.334 122.820 -0.555 0.000 2.363 99 A HA 0.530 4.850 4.320 0.000 0.000 0.270 99 A C 0.120 177.474 177.584 -0.383 0.000 1.121 99 A CA -0.361 51.157 52.037 -0.867 0.000 0.800 99 A CB 0.475 18.780 19.000 -1.157 0.000 1.052 99 A HN 0.638 nan 8.150 nan 0.000 0.493 100 R N 0.919 121.242 120.500 -0.295 0.000 2.707 100 R HA 0.480 4.821 4.340 0.000 0.000 0.270 100 R C 1.004 177.216 176.300 -0.147 0.000 1.083 100 R CA 0.947 56.946 56.100 -0.168 0.000 1.182 100 R CB 0.284 30.512 30.300 -0.121 0.000 1.084 100 R HN 1.575 nan 8.270 nan 0.000 0.528 101 G N 0.484 109.221 108.800 -0.105 0.000 2.750 101 G HA2 -0.272 3.688 3.960 0.000 0.000 0.228 101 G HA3 -0.272 3.688 3.960 0.000 0.000 0.228 101 G C -0.223 174.628 174.900 -0.082 0.000 1.367 101 G CA -0.721 44.324 45.100 -0.091 0.000 0.871 101 G HN 0.507 nan 8.290 nan 0.000 0.560 102 L N 1.261 122.440 121.223 -0.075 0.000 2.533 102 L HA 0.186 4.526 4.340 0.000 0.000 0.239 102 L C 2.219 179.058 176.870 -0.052 0.000 1.376 102 L CA 0.264 55.071 54.840 -0.055 0.000 1.240 102 L CB -0.756 41.275 42.059 -0.048 0.000 1.487 102 L HN 0.690 nan 8.230 nan 0.000 0.419 103 T N -0.338 114.184 114.554 -0.053 0.000 2.759 103 T HA -0.139 4.211 4.350 0.000 0.000 0.269 103 T C 1.670 176.376 174.700 0.010 0.000 1.042 103 T CA 1.420 63.500 62.100 -0.033 0.000 1.140 103 T CB 0.016 68.861 68.868 -0.038 0.000 0.864 103 T HN 0.469 nan 8.240 nan 0.000 0.455 104 E N 0.921 121.131 120.200 0.016 0.000 2.427 104 E HA 0.077 4.427 4.350 0.000 0.000 0.196 104 E C 0.904 177.544 176.600 0.067 0.000 1.028 104 E CA 0.112 56.535 56.400 0.039 0.000 0.864 104 E CB -0.043 29.672 29.700 0.025 0.000 0.813 104 E HN 0.471 nan 8.360 nan 0.000 0.514 105 K N 1.549 121.996 120.400 0.078 0.000 2.489 105 K HA 0.013 4.333 4.320 0.000 0.000 0.278 105 K C -0.461 176.309 176.600 0.282 0.000 1.000 105 K CA 0.657 57.031 56.287 0.145 0.000 1.012 105 K CB 0.468 33.044 32.500 0.127 0.000 0.903 105 K HN -0.194 nan 8.250 nan 0.000 0.485 106 T N 6.063 120.728 114.554 0.185 0.000 2.887 106 T HA 0.423 4.773 4.350 0.000 0.000 0.288 106 T C -2.488 172.089 174.700 -0.205 0.000 1.021 106 T CA -1.311 60.789 62.100 -0.001 0.000 1.000 106 T CB 1.784 70.623 68.868 -0.049 0.000 1.034 106 T HN 0.567 nan 8.240 nan 0.000 0.467 107 P HA 0.303 nan 4.420 nan 0.000 0.278 107 P C -1.367 175.746 177.300 -0.311 0.000 1.258 107 P CA -0.538 62.139 63.100 -0.705 0.000 0.811 107 P CB 0.815 31.764 31.700 -1.252 0.000 1.063 108 D N 1.609 121.904 120.400 -0.174 0.000 2.349 108 D HA 0.373 5.013 4.640 0.000 0.000 0.232 108 D C -0.596 175.647 176.300 -0.094 0.000 1.071 108 D CA -0.387 53.552 54.000 -0.102 0.000 0.832 108 D CB 1.021 41.790 40.800 -0.051 0.000 1.086 108 D HN 0.241 nan 8.370 nan 0.000 0.504 109 L N 1.269 122.438 121.223 -0.089 0.000 2.341 109 L HA 0.357 4.697 4.340 0.000 0.000 0.267 109 L C 0.895 177.737 176.870 -0.046 0.000 1.009 109 L CA -1.120 53.679 54.840 -0.069 0.000 0.819 109 L CB 2.012 44.023 42.059 -0.080 0.000 1.323 109 L HN 0.475 nan 8.230 nan 0.000 0.425 110 S N -0.918 114.762 115.700 -0.033 0.000 2.576 110 S HA 0.018 4.488 4.470 0.000 0.000 0.272 110 S C 0.563 175.149 174.600 -0.024 0.000 1.352 110 S CA -0.554 57.631 58.200 -0.024 0.000 1.021 110 S CB 0.734 63.924 63.200 -0.017 0.000 0.887 110 S HN 0.636 nan 8.310 nan 0.000 0.542 111 D N 0.946 121.335 120.400 -0.020 0.000 2.133 111 D HA -0.155 4.485 4.640 0.000 0.000 0.195 111 D C 1.760 178.050 176.300 -0.016 0.000 0.997 111 D CA 1.816 55.805 54.000 -0.018 0.000 0.840 111 D CB -0.316 40.475 40.800 -0.014 0.000 0.947 111 D HN 0.815 nan 8.370 nan 0.000 0.452 112 E N 1.037 121.229 120.200 -0.013 0.000 2.077 112 E HA -0.158 4.192 4.350 0.000 0.000 0.193 112 E C 1.417 178.011 176.600 -0.011 0.000 0.989 112 E CA 1.300 57.694 56.400 -0.010 0.000 0.800 112 E CB -0.083 29.612 29.700 -0.008 0.000 0.746 112 E HN 0.095 nan 8.360 nan 0.000 0.452 113 D N -0.363 120.028 120.400 -0.015 0.000 2.097 113 D HA -0.078 4.562 4.640 0.000 0.000 0.197 113 D C 1.741 178.028 176.300 -0.021 0.000 0.984 113 D CA 1.697 55.687 54.000 -0.016 0.000 0.826 113 D CB -0.526 40.261 40.800 -0.022 0.000 0.973 113 D HN 0.307 nan 8.370 nan 0.000 0.460 114 A N 0.524 123.327 122.820 -0.029 0.000 2.019 114 A HA -0.176 4.144 4.320 0.000 0.000 0.219 114 A C 2.119 179.690 177.584 -0.022 0.000 1.164 114 A CA 1.442 53.459 52.037 -0.034 0.000 0.644 114 A CB -0.435 18.541 19.000 -0.041 0.000 0.805 114 A HN 0.137 nan 8.150 nan 0.000 0.449 115 R N -0.259 120.233 120.500 -0.015 0.000 2.062 115 R HA 0.030 4.370 4.340 0.000 0.000 0.229 115 R C 1.843 178.143 176.300 0.000 0.000 1.128 115 R CA 1.276 57.372 56.100 -0.007 0.000 0.960 115 R CB -0.367 29.929 30.300 -0.006 0.000 0.855 115 R HN 0.481 nan 8.270 nan 0.000 0.432 116 L N 0.948 122.171 121.223 -0.000 0.000 2.131 116 L HA -0.168 4.172 4.340 0.000 0.000 0.210 116 L C 2.454 179.333 176.870 0.014 0.000 1.092 116 L CA 0.557 55.401 54.840 0.006 0.000 0.759 116 L CB -0.377 41.684 42.059 0.004 0.000 0.903 116 L HN 0.290 nan 8.230 nan 0.000 0.435 117 L N -0.594 120.633 121.223 0.008 0.000 2.072 117 L HA -0.142 4.198 4.340 0.000 0.000 0.205 117 L C 2.441 179.331 176.870 0.033 0.000 1.079 117 L CA 1.891 56.739 54.840 0.014 0.000 0.752 117 L CB -0.555 41.499 42.059 -0.009 0.000 0.906 117 L HN 0.054 nan 8.230 nan 0.000 0.436 118 T N -0.890 113.675 114.554 0.018 0.000 2.833 118 T HA -0.231 4.119 4.350 0.000 0.000 0.269 118 T C 1.730 176.477 174.700 0.079 0.000 1.054 118 T CA 1.574 63.698 62.100 0.041 0.000 1.135 118 T CB -0.095 68.781 68.868 0.013 0.000 0.869 118 T HN 0.474 nan 8.240 nan 0.000 0.466 119 Q N 0.849 120.678 119.800 0.047 0.000 2.020 119 Q HA -0.117 4.223 4.340 0.000 0.000 0.202 119 Q C 2.524 178.553 176.000 0.048 0.000 0.982 119 Q CA 1.301 57.127 55.803 0.039 0.000 0.838 119 Q CB -0.091 28.659 28.738 0.020 0.000 0.899 119 Q HN 0.354 nan 8.270 nan 0.000 0.423 120 R N -0.390 120.142 120.500 0.053 0.000 2.096 120 R HA -0.238 4.102 4.340 0.000 0.000 0.240 120 R C 2.483 178.826 176.300 0.071 0.000 1.139 120 R CA 1.905 58.038 56.100 0.055 0.000 0.952 120 R CB -0.562 29.771 30.300 0.055 0.000 0.854 120 R HN 0.530 nan 8.270 nan 0.000 0.436 121 H N 0.169 119.239 119.070 -0.001 0.000 2.423 121 H HA -0.099 4.457 4.556 0.000 0.000 0.297 121 H C 2.028 177.353 175.328 -0.004 0.000 1.075 121 H CA 1.589 57.634 56.048 -0.004 0.000 1.342 121 H CB 0.089 29.847 29.762 -0.006 0.000 1.395 121 H HN 0.204 nan 8.280 nan 0.000 0.530 122 R N 0.392 120.889 120.500 -0.004 0.000 2.066 122 R HA -0.037 4.303 4.340 0.000 0.000 0.224 122 R C 2.345 178.601 176.300 -0.073 0.000 1.122 122 R CA 1.081 57.147 56.100 -0.056 0.000 0.974 122 R CB -0.094 30.225 30.300 0.032 0.000 0.871 122 R HN 0.167 nan 8.270 nan 0.000 0.435 123 V N 0.872 120.766 119.914 -0.033 0.000 2.358 123 V HA -0.037 4.083 4.120 0.000 0.000 0.246 123 V C 1.569 177.644 176.094 -0.033 0.000 1.047 123 V CA 1.477 63.760 62.300 -0.027 0.000 1.035 123 V CB -1.129 30.688 31.823 -0.009 0.000 0.658 123 V HN 0.791 nan 8.190 nan 0.000 0.452 124 G N 1.068 109.847 108.800 -0.035 0.000 2.601 124 G HA2 -0.266 3.695 3.960 0.000 0.000 0.261 124 G HA3 -0.266 3.695 3.960 0.000 0.000 0.261 124 G C -0.206 174.706 174.900 0.020 0.000 1.289 124 G CA 0.457 45.538 45.100 -0.032 0.000 0.920 124 G HN 0.901 nan 8.290 nan 0.000 0.571 125 K N -1.138 119.267 120.400 0.007 0.000 2.615 125 K HA 0.668 4.988 4.320 0.000 0.000 0.291 125 K C -3.023 173.485 176.600 -0.152 0.000 1.017 125 K CA -1.283 55.024 56.287 0.033 0.000 0.882 125 K CB 1.573 34.158 32.500 0.141 0.000 1.522 125 K HN 0.654 nan 8.250 nan 0.000 0.412 126 P HA 0.119 nan 4.420 nan 0.000 0.274 126 P C -0.028 176.920 177.300 -0.586 0.000 1.246 126 P CA -0.308 62.420 63.100 -0.621 0.000 0.795 126 P CB 0.817 31.920 31.700 -0.995 0.000 1.006 127 Q N -0.388 119.200 119.800 -0.354 0.000 2.226 127 Q HA -0.054 4.286 4.340 0.000 0.000 0.204 127 Q C 0.066 176.023 176.000 -0.071 0.000 0.975 127 Q CA 0.573 56.281 55.803 -0.158 0.000 0.866 127 Q CB -0.483 28.213 28.738 -0.070 0.000 0.915 127 Q HN 0.442 nan 8.270 nan 0.000 0.440 128 F N 0.983 120.844 119.950 -0.148 0.000 3.027 128 F HA -0.241 4.286 4.527 0.000 0.000 0.276 128 F C -0.116 175.733 175.800 0.082 0.000 0.967 128 F CA -0.419 57.440 58.000 -0.236 0.000 0.929 128 F CB -1.310 37.389 39.000 -0.502 0.000 0.873 128 F HN 0.160 nan 8.300 nan 0.000 0.787 129 N N 0.974 119.862 118.700 0.314 0.000 2.508 129 N HA 0.277 5.017 4.740 0.000 0.000 0.285 129 N C 0.338 176.131 175.510 0.472 0.000 1.144 129 N CA -0.690 52.523 53.050 0.271 0.000 0.978 129 N CB 0.898 39.377 38.487 -0.014 0.000 1.180 129 N HN 0.294 nan 8.380 nan 0.000 0.484 130 R N 1.157 121.835 120.500 0.297 0.000 2.585 130 R HA -0.082 4.258 4.340 0.000 0.000 0.275 130 R C 0.413 176.829 176.300 0.195 0.000 1.018 130 R CA -0.087 56.078 56.100 0.108 0.000 1.072 130 R CB 0.406 30.697 30.300 -0.015 0.000 0.953 130 R HN 0.569 nan 8.270 nan 0.000 0.419 131 Q N 3.570 123.394 119.800 0.041 0.000 2.283 131 Q HA -0.143 4.197 4.340 0.000 0.000 0.301 131 Q C -0.735 175.299 176.000 0.056 0.000 1.063 131 Q CA 0.302 56.156 55.803 0.084 0.000 0.952 131 Q CB 0.575 29.317 28.738 0.007 0.000 1.166 131 Q HN 0.709 nan 8.270 nan 0.000 0.381 132 D N 0.851 121.289 120.400 0.064 0.000 3.059 132 D HA -0.260 4.380 4.640 0.000 0.000 0.220 132 D C 0.890 177.047 176.300 -0.238 0.000 1.169 132 D CA 1.523 55.424 54.000 -0.165 0.000 0.902 132 D CB -1.477 39.233 40.800 -0.152 0.000 1.116 132 D HN 0.972 nan 8.370 nan 0.000 0.417 133 H N 0.068 119.152 119.070 0.024 0.000 2.457 133 H HA -0.170 4.386 4.556 0.000 0.000 0.297 133 H C 1.727 177.058 175.328 0.005 0.000 1.092 133 H CA 1.965 58.024 56.048 0.020 0.000 1.309 133 H CB -0.540 29.269 29.762 0.078 0.000 1.382 133 H HN 0.645 nan 8.280 nan 0.000 0.535 134 H N 0.120 118.762 119.070 -0.713 0.000 2.548 134 H HA 0.222 4.778 4.556 0.000 0.000 0.268 134 H C 1.639 176.866 175.328 -0.169 0.000 0.975 134 H CA 0.243 56.038 56.048 -0.421 0.000 1.195 134 H CB 0.085 29.557 29.762 -0.483 0.000 1.397 134 H HN 0.254 nan 8.280 nan 0.000 0.572 135 K N -0.386 119.626 120.400 -0.648 0.000 2.356 135 K HA 0.109 4.429 4.320 0.000 0.000 0.195 135 K C -0.072 176.417 176.600 -0.185 0.000 1.037 135 K CA 0.227 56.282 56.287 -0.388 0.000 1.014 135 K CB 0.524 32.775 32.500 -0.415 0.000 0.815 135 K HN -0.001 nan 8.250 nan 0.000 0.507 136 K N 0.634 120.949 120.400 -0.141 0.000 2.615 136 K HA 0.178 4.498 4.320 0.000 0.000 0.249 136 K C -0.191 176.391 176.600 -0.030 0.000 0.977 136 K CA -0.216 56.028 56.287 -0.071 0.000 0.833 136 K CB 1.220 33.680 32.500 -0.066 0.000 1.208 136 K HN -0.265 nan 8.250 nan 0.000 0.443 137 K N 1.582 121.974 120.400 -0.013 0.000 2.113 137 K HA -0.208 4.112 4.320 0.000 0.000 0.208 137 K C 1.316 177.924 176.600 0.012 0.000 1.047 137 K CA 1.863 58.156 56.287 0.009 0.000 0.928 137 K CB 0.032 32.536 32.500 0.007 0.000 0.716 137 K HN 0.538 nan 8.250 nan 0.000 0.446 138 R N 0.362 120.862 120.500 -0.000 0.000 2.316 138 R HA 0.018 4.358 4.340 0.000 0.000 0.202 138 R C 0.113 176.414 176.300 0.002 0.000 1.029 138 R CA 0.389 56.488 56.100 -0.001 0.000 1.018 138 R CB -0.056 30.239 30.300 -0.008 0.000 0.888 138 R HN -0.149 nan 8.270 nan 0.000 0.471 139 V N 2.194 122.112 119.914 0.008 0.000 2.394 139 V HA 0.233 4.353 4.120 0.000 0.000 0.282 139 V C 0.268 176.395 176.094 0.054 0.000 1.031 139 V CA -0.633 61.677 62.300 0.017 0.000 0.881 139 V CB 1.535 33.362 31.823 0.007 0.000 0.982 139 V HN 0.464 nan 8.190 nan 0.000 0.451 140 S N 2.780 118.506 115.700 0.043 0.000 2.730 140 S HA 0.251 4.721 4.470 0.000 0.000 0.284 140 S C 1.157 175.777 174.600 0.034 0.000 1.153 140 S CA 0.278 58.504 58.200 0.045 0.000 0.995 140 S CB 1.539 64.749 63.200 0.017 0.000 1.058 140 S HN 0.656 nan 8.310 nan 0.000 0.552 141 T N 0.921 115.445 114.554 -0.051 0.000 2.867 141 T HA 0.016 4.366 4.350 0.000 0.000 0.268 141 T C 1.054 175.727 174.700 -0.044 0.000 1.057 141 T CA 1.282 63.262 62.100 -0.199 0.000 1.136 141 T CB -0.740 67.951 68.868 -0.296 0.000 0.874 141 T HN 0.754 nan 8.240 nan 0.000 0.466 142 S N 1.860 117.562 115.700 0.004 0.000 2.702 142 S HA -0.079 4.391 4.470 0.000 0.000 0.314 142 S C -0.183 174.475 174.600 0.096 0.000 1.244 142 S CA -0.446 57.789 58.200 0.058 0.000 1.058 142 S CB -0.258 62.963 63.200 0.034 0.000 0.783 142 S HN 0.497 nan 8.310 nan 0.000 0.503 143 W N 7.095 128.386 121.300 -0.016 0.000 2.251 143 W HA 0.234 4.894 4.660 0.000 0.000 0.327 143 W C -0.334 176.178 176.519 -0.012 0.000 1.361 143 W CA -0.394 56.948 57.345 -0.006 0.000 1.234 143 W CB 0.336 29.784 29.460 -0.020 0.000 1.212 143 W HN 0.576 nan 8.180 nan 0.000 0.557 144 R N 5.281 125.207 120.500 -0.956 0.000 2.574 144 R HA 0.152 4.492 4.340 0.000 0.000 0.288 144 R C -0.496 175.139 176.300 -1.108 0.000 1.004 144 R CA -1.106 54.550 56.100 -0.740 0.000 0.895 144 R CB 1.970 32.041 30.300 -0.382 0.000 1.191 144 R HN 0.545 nan 8.270 nan 0.000 0.444 145 K N 4.596 124.638 120.400 -0.596 0.000 2.436 145 K HA 0.090 4.410 4.320 0.000 0.000 0.282 145 K C -1.850 174.582 176.600 -0.280 0.000 1.044 145 K CA -0.890 55.205 56.287 -0.319 0.000 1.028 145 K CB 0.440 32.922 32.500 -0.030 0.000 0.919 145 K HN 0.224 nan 8.250 nan 0.000 0.474 146 P HA 0.016 nan 4.420 nan 0.000 0.266 146 P C -0.691 176.568 177.300 -0.068 0.000 1.215 146 P CA 0.074 63.086 63.100 -0.146 0.000 0.763 146 P CB 0.780 32.432 31.700 -0.080 0.000 0.806 147 R N 2.017 122.477 120.500 -0.066 0.000 2.335 147 R HA 0.149 4.489 4.340 0.000 0.000 0.210 147 R C 1.292 177.577 176.300 -0.024 0.000 0.892 147 R CA -0.133 55.945 56.100 -0.037 0.000 1.048 147 R CB 0.211 30.486 30.300 -0.041 0.000 1.067 147 R HN 0.507 nan 8.270 nan 0.000 0.524 148 G N 1.695 110.479 108.800 -0.027 0.000 2.353 148 G HA2 -0.096 3.864 3.960 0.000 0.000 0.239 148 G HA3 -0.096 3.864 3.960 0.000 0.000 0.239 148 G C 0.762 175.658 174.900 -0.006 0.000 1.295 148 G CA -0.291 44.798 45.100 -0.017 0.000 0.884 148 G HN 0.129 nan 8.290 nan 0.000 0.537 149 Q N 1.468 121.266 119.800 -0.004 0.000 2.291 149 Q HA -0.020 4.320 4.340 0.000 0.000 0.205 149 Q C 2.061 178.063 176.000 0.004 0.000 0.970 149 Q CA 0.899 56.703 55.803 0.002 0.000 0.876 149 Q CB 0.079 28.817 28.738 0.001 0.000 0.935 149 Q HN 0.691 nan 8.270 nan 0.000 0.455 150 L N 0.053 121.277 121.223 0.002 0.000 2.766 150 L HA 0.196 4.536 4.340 0.000 0.000 0.242 150 L C 0.843 177.718 176.870 0.007 0.000 1.136 150 L CA -0.387 54.456 54.840 0.005 0.000 0.933 150 L CB 0.513 42.573 42.059 0.002 0.000 1.241 150 L HN -0.103 nan 8.230 nan 0.000 0.522 151 S N 0.976 116.679 115.700 0.005 0.000 2.626 151 S HA -0.059 4.412 4.470 0.000 0.000 0.303 151 S C 1.440 176.053 174.600 0.021 0.000 1.256 151 S CA -0.140 58.065 58.200 0.008 0.000 1.069 151 S CB 0.499 63.701 63.200 0.003 0.000 0.807 151 S HN 0.169 nan 8.310 nan 0.000 0.500 152 K N 4.064 124.479 120.400 0.025 0.000 2.155 152 K HA -0.087 4.233 4.320 0.000 0.000 0.203 152 K C 2.051 178.681 176.600 0.051 0.000 1.052 152 K CA 1.209 57.516 56.287 0.034 0.000 0.948 152 K CB -0.378 32.141 32.500 0.032 0.000 0.728 152 K HN 0.830 nan 8.250 nan 0.000 0.448 153 Q N 1.108 120.944 119.800 0.059 0.000 2.049 153 Q HA -0.076 4.264 4.340 0.000 0.000 0.198 153 Q C 2.268 178.326 176.000 0.097 0.000 0.971 153 Q CA 0.956 56.814 55.803 0.091 0.000 0.833 153 Q CB 0.064 28.867 28.738 0.109 0.000 0.896 153 Q HN 0.141 nan 8.270 nan 0.000 0.434 154 R N 0.176 120.720 120.500 0.072 0.000 2.159 154 R HA -0.138 4.202 4.340 0.000 0.000 0.237 154 R C 1.843 178.183 176.300 0.067 0.000 1.131 154 R CA 1.452 57.595 56.100 0.071 0.000 0.982 154 R CB 0.046 30.370 30.300 0.041 0.000 0.868 154 R HN 0.202 nan 8.270 nan 0.000 0.453 155 R N -1.146 119.388 120.500 0.056 0.000 2.275 155 R HA 0.062 4.402 4.340 0.000 0.000 0.199 155 R C 0.826 177.160 176.300 0.058 0.000 0.989 155 R CA 0.597 56.727 56.100 0.049 0.000 1.016 155 R CB 0.403 30.725 30.300 0.037 0.000 0.918 155 R HN 0.454 nan 8.270 nan 0.000 0.473 156 G N 1.714 110.557 108.800 0.072 0.000 2.212 156 G HA2 -0.259 3.701 3.960 0.000 0.000 0.255 156 G HA3 -0.259 3.701 3.960 0.000 0.000 0.255 156 G C 0.048 174.986 174.900 0.063 0.000 1.062 156 G CA -0.331 44.816 45.100 0.079 0.000 0.815 156 G HN 0.221 nan 8.290 nan 0.000 0.497 157 I N 0.563 121.167 120.570 0.056 0.000 2.556 157 I HA 0.125 4.295 4.170 0.000 0.000 0.284 157 I C 1.234 177.379 176.117 0.046 0.000 1.114 157 I CA -0.196 61.131 61.300 0.045 0.000 1.418 157 I CB 0.870 38.893 38.000 0.038 0.000 1.394 157 I HN 0.186 nan 8.210 nan 0.000 0.552 158 K N 5.439 125.862 120.400 0.038 0.000 2.472 158 K HA 0.137 4.457 4.320 0.000 0.000 0.280 158 K C 0.887 177.504 176.600 0.029 0.000 1.028 158 K CA 1.030 57.338 56.287 0.034 0.000 1.045 158 K CB 0.224 32.739 32.500 0.026 0.000 0.902 158 K HN 0.941 nan 8.250 nan 0.000 0.478 159 G N 3.982 112.798 108.800 0.028 0.000 2.253 159 G HA2 -0.163 3.797 3.960 0.000 0.000 0.209 159 G HA3 -0.163 3.797 3.960 0.000 0.000 0.209 159 G C 0.465 175.382 174.900 0.028 0.000 0.997 159 G CA -0.293 44.819 45.100 0.019 0.000 0.640 159 G HN 0.584 nan 8.290 nan 0.000 0.496 160 K N 1.486 121.914 120.400 0.046 0.000 2.437 160 K HA 0.478 4.798 4.320 0.000 0.000 0.198 160 K C 1.143 177.796 176.600 0.088 0.000 1.024 160 K CA 0.729 57.055 56.287 0.065 0.000 1.148 160 K CB 0.147 32.688 32.500 0.070 0.000 0.860 160 K HN 1.722 nan 8.250 nan 0.000 0.515 161 G N 1.556 110.396 108.800 0.067 0.000 2.705 161 G HA2 -0.167 3.793 3.960 0.000 0.000 0.686 161 G HA3 -0.167 3.793 3.960 0.000 0.000 0.686 161 G C -1.214 173.743 174.900 0.095 0.000 1.285 161 G CA -0.912 44.229 45.100 0.070 0.000 0.800 161 G HN 0.143 nan 8.290 nan 0.000 0.611 162 D N 0.484 120.898 120.400 0.024 0.000 2.302 162 D HA 0.509 5.149 4.640 0.000 0.000 0.248 162 D C 0.568 176.969 176.300 0.168 0.000 1.094 162 D CA 0.432 54.470 54.000 0.063 0.000 0.897 162 D CB 1.404 42.145 40.800 -0.099 0.000 1.200 162 D HN 0.341 nan 8.370 nan 0.000 0.429 163 T N 1.100 115.788 114.554 0.224 0.000 2.845 163 T HA 0.184 4.534 4.350 0.000 0.000 0.288 163 T C 0.337 175.027 174.700 -0.017 0.000 0.980 163 T CA -0.576 61.660 62.100 0.227 0.000 1.071 163 T CB 1.070 70.102 68.868 0.272 0.000 0.941 163 T HN 0.003 nan 8.240 nan 0.000 0.487 164 V N 5.344 124.982 119.914 -0.459 0.000 2.509 164 V HA 0.089 4.209 4.120 0.000 0.000 0.297 164 V C 0.564 176.510 176.094 -0.248 0.000 1.014 164 V CA 0.822 62.633 62.300 -0.814 0.000 1.127 164 V CB -0.213 30.976 31.823 -1.056 0.000 0.925 164 V HN 0.834 nan 8.190 nan 0.000 0.480 165 E N 2.557 122.702 120.200 -0.091 0.000 2.383 165 E HA 0.581 4.931 4.350 0.000 0.000 0.275 165 E C 0.649 177.320 176.600 0.117 0.000 0.918 165 E CA -0.350 56.110 56.400 0.101 0.000 0.764 165 E CB 2.020 31.866 29.700 0.244 0.000 1.252 165 E HN 0.528 nan 8.360 nan 0.000 0.449 166 A N 1.483 124.339 122.820 0.060 0.000 1.972 166 A HA -0.110 4.210 4.320 0.000 0.000 0.219 166 A C 1.903 179.524 177.584 0.062 0.000 1.169 166 A CA 1.929 53.992 52.037 0.042 0.000 0.635 166 A CB -0.938 18.073 19.000 0.019 0.000 0.810 166 A HN 0.731 nan 8.150 nan 0.000 0.446 167 G N -1.818 107.012 108.800 0.051 0.000 2.537 167 G HA2 -0.170 3.790 3.960 0.000 0.000 0.220 167 G HA3 -0.170 3.790 3.960 0.000 0.000 0.220 167 G C 1.043 175.878 174.900 -0.108 0.000 1.111 167 G CA 0.880 45.953 45.100 -0.045 0.000 0.748 167 G HN 0.488 nan 8.290 nan 0.000 0.564 168 F N 0.520 120.476 119.950 0.009 0.000 2.789 168 F HA 0.308 4.835 4.527 0.000 0.000 0.300 168 F C 1.554 177.366 175.800 0.021 0.000 1.132 168 F CA -0.347 57.681 58.000 0.045 0.000 1.404 168 F CB 0.238 39.314 39.000 0.126 0.000 1.114 168 F HN -0.169 nan 8.300 nan 0.000 0.584 169 R N 1.218 121.801 120.500 0.138 0.000 2.698 169 R HA 0.039 4.379 4.340 0.000 0.000 0.266 169 R C 0.660 176.995 176.300 0.059 0.000 1.026 169 R CA 0.162 56.307 56.100 0.075 0.000 1.102 169 R CB 0.181 30.502 30.300 0.035 0.000 0.978 169 R HN 0.175 nan 8.270 nan 0.000 0.436 170 S N 2.144 117.874 115.700 0.050 0.000 2.610 170 S HA 0.386 4.856 4.470 0.000 0.000 0.273 170 S C -2.373 172.242 174.600 0.025 0.000 1.274 170 S CA -1.483 56.741 58.200 0.040 0.000 1.023 170 S CB 1.033 64.258 63.200 0.041 0.000 0.962 170 S HN 0.276 nan 8.310 nan 0.000 0.523 171 P HA 0.043 nan 4.420 nan 0.000 0.259 171 P C 0.909 178.217 177.300 0.014 0.000 1.163 171 P CA 0.279 63.387 63.100 0.013 0.000 0.760 171 P CB 0.066 31.773 31.700 0.012 0.000 0.762 172 T N 3.320 117.880 114.554 0.010 0.000 2.597 172 T HA -0.295 4.055 4.350 0.000 0.000 0.267 172 T C 1.770 176.477 174.700 0.012 0.000 1.053 172 T CA 2.222 64.328 62.100 0.010 0.000 1.165 172 T CB -0.669 68.203 68.868 0.007 0.000 0.863 172 T HN 0.503 nan 8.240 nan 0.000 0.427 173 A N -0.161 122.665 122.820 0.009 0.000 2.084 173 A HA -0.060 4.260 4.320 0.000 0.000 0.221 173 A C 2.288 179.879 177.584 0.012 0.000 1.161 173 A CA 1.728 53.770 52.037 0.009 0.000 0.653 173 A CB -0.431 18.572 19.000 0.004 0.000 0.802 173 A HN 0.453 nan 8.150 nan 0.000 0.457 174 V N -1.502 118.421 119.914 0.015 0.000 3.572 174 V HA 0.121 4.241 4.120 0.000 0.000 0.260 174 V C 1.093 177.204 176.094 0.028 0.000 1.324 174 V CA -0.033 62.279 62.300 0.020 0.000 1.068 174 V CB -0.370 31.464 31.823 0.019 0.000 0.837 174 V HN 0.586 nan 8.190 nan 0.000 0.450 175 R N 1.308 121.824 120.500 0.027 0.000 2.504 175 R HA 0.064 4.404 4.340 0.000 0.000 0.302 175 R C 1.319 177.639 176.300 0.034 0.000 0.893 175 R CA 1.425 57.542 56.100 0.029 0.000 1.138 175 R CB -0.401 29.913 30.300 0.023 0.000 0.880 175 R HN 0.580 nan 8.270 nan 0.000 0.415 176 G N 3.070 111.893 108.800 0.037 0.000 2.195 176 G HA2 -0.297 3.663 3.960 0.000 0.000 0.246 176 G HA3 -0.297 3.663 3.960 0.000 0.000 0.246 176 G C -0.102 174.837 174.900 0.066 0.000 0.984 176 G CA 0.263 45.390 45.100 0.045 0.000 0.633 176 G HN 0.583 nan 8.290 nan 0.000 0.525 177 K N 1.015 121.457 120.400 0.068 0.000 2.270 177 K HA 0.285 4.605 4.320 0.000 0.000 0.276 177 K C 0.686 177.365 176.600 0.132 0.000 1.023 177 K CA -0.682 55.666 56.287 0.102 0.000 0.955 177 K CB 0.524 33.070 32.500 0.076 0.000 0.975 177 K HN 0.398 nan 8.250 nan 0.000 0.471 178 H N 4.619 123.734 119.070 0.076 0.000 2.836 178 H HA -0.011 4.545 4.556 0.000 0.000 0.368 178 H C -1.574 173.793 175.328 0.065 0.000 1.164 178 H CA -1.012 55.085 56.048 0.080 0.000 1.425 178 H CB 1.074 30.908 29.762 0.119 0.000 1.414 178 H HN 0.444 nan 8.280 nan 0.000 0.614 179 P HA -0.169 nan 4.420 nan 0.000 0.221 179 P C 1.285 178.641 177.300 0.093 0.000 1.145 179 P CA 1.639 64.720 63.100 -0.032 0.000 0.795 179 P CB 0.084 31.713 31.700 -0.118 0.000 0.775 180 S N -1.438 114.460 115.700 0.331 0.000 2.428 180 S HA 0.135 4.605 4.470 0.000 0.000 0.230 180 S C 1.834 176.439 174.600 0.007 0.000 1.014 180 S CA 1.201 59.522 58.200 0.203 0.000 0.957 180 S CB -1.019 62.378 63.200 0.327 0.000 0.784 180 S HN 0.334 nan 8.310 nan 0.000 0.499 181 G N -0.104 108.718 108.800 0.036 0.000 2.316 181 G HA2 -0.137 3.823 3.960 0.000 0.000 0.203 181 G HA3 -0.137 3.823 3.960 0.000 0.000 0.203 181 G C 0.010 174.856 174.900 -0.090 0.000 0.999 181 G CA -0.371 44.679 45.100 -0.084 0.000 0.649 181 G HN 0.460 nan 8.290 nan 0.000 0.489 182 F N 2.085 122.059 119.950 0.041 0.000 2.496 182 F HA 0.442 4.969 4.527 0.000 0.000 0.344 182 F C 0.976 176.793 175.800 0.028 0.000 1.155 182 F CA 0.081 58.084 58.000 0.005 0.000 1.302 182 F CB 0.606 39.569 39.000 -0.061 0.000 1.159 182 F HN -0.096 nan 8.300 nan 0.000 0.595 183 E N 2.562 122.921 120.200 0.266 0.000 2.146 183 E HA 0.143 4.493 4.350 0.000 0.000 0.282 183 E C -0.459 176.210 176.600 0.114 0.000 0.989 183 E CA -0.372 56.118 56.400 0.150 0.000 0.799 183 E CB 1.153 30.916 29.700 0.105 0.000 1.088 183 E HN 0.583 nan 8.360 nan 0.000 0.397 184 E N 1.071 121.324 120.200 0.088 0.000 2.390 184 E HA 0.273 4.623 4.350 0.000 0.000 0.261 184 E C -0.530 176.075 176.600 0.008 0.000 1.076 184 E CA -0.289 56.132 56.400 0.034 0.000 0.905 184 E CB 1.352 31.082 29.700 0.050 0.000 0.984 184 E HN 0.095 nan 8.360 nan 0.000 0.427 185 V N 2.682 122.579 119.914 -0.029 0.000 2.532 185 V HA 0.196 4.316 4.120 0.000 0.000 0.294 185 V C -0.293 175.759 176.094 -0.069 0.000 1.036 185 V CA -0.825 61.453 62.300 -0.037 0.000 0.876 185 V CB 1.541 33.340 31.823 -0.040 0.000 1.012 185 V HN 0.551 nan 8.190 nan 0.000 0.432 186 R N 2.981 123.436 120.500 -0.074 0.000 2.449 186 R HA 0.505 4.845 4.340 0.000 0.000 0.296 186 R C -0.849 175.316 176.300 -0.226 0.000 1.047 186 R CA 0.257 56.268 56.100 -0.149 0.000 1.018 186 R CB 1.076 31.300 30.300 -0.126 0.000 0.962 186 R HN 0.538 nan 8.270 nan 0.000 0.428 187 V N 5.707 125.446 119.914 -0.292 0.000 2.540 187 V HA 0.317 4.437 4.120 0.000 0.000 0.302 187 V C -0.232 175.659 176.094 -0.338 0.000 1.035 187 V CA -0.383 61.767 62.300 -0.249 0.000 0.873 187 V CB 1.745 33.493 31.823 -0.125 0.000 0.992 187 V HN 0.978 nan 8.190 nan 0.000 0.428 188 H N 5.632 124.697 119.070 -0.008 0.000 2.885 188 H HA 0.301 4.857 4.556 0.000 0.000 0.260 188 H C 0.480 175.804 175.328 -0.006 0.000 0.985 188 H CA 0.623 56.668 56.048 -0.005 0.000 1.210 188 H CB 0.712 30.472 29.762 -0.003 0.000 1.466 188 H HN 0.833 nan 8.280 nan 0.000 0.493 189 N N -1.337 117.417 118.700 0.091 0.000 3.364 189 N HA 0.051 4.791 4.740 0.000 0.000 0.294 189 N C 0.255 175.776 175.510 0.020 0.000 1.562 189 N CA -0.522 52.558 53.050 0.050 0.000 0.862 189 N CB 1.593 40.113 38.487 0.055 0.000 1.691 189 N HN -0.267 nan 8.380 nan 0.000 0.572 190 V N 0.588 120.509 119.914 0.012 0.000 2.453 190 V HA -0.151 3.969 4.120 0.000 0.000 0.247 190 V C 1.490 177.585 176.094 0.002 0.000 1.048 190 V CA 1.694 63.994 62.300 0.001 0.000 1.049 190 V CB -0.768 31.054 31.823 -0.001 0.000 0.672 190 V HN 0.619 nan 8.190 nan 0.000 0.457 191 D N 0.159 120.565 120.400 0.010 0.000 2.218 191 D HA -0.152 4.488 4.640 0.000 0.000 0.204 191 D C 1.753 178.059 176.300 0.011 0.000 0.976 191 D CA 1.096 55.102 54.000 0.009 0.000 0.853 191 D CB -0.232 40.576 40.800 0.013 0.000 0.939 191 D HN 0.434 nan 8.370 nan 0.000 0.481 192 D N 0.323 120.733 120.400 0.017 0.000 2.310 192 D HA -0.066 4.574 4.640 0.000 0.000 0.212 192 D C 2.053 178.349 176.300 -0.008 0.000 0.965 192 D CA 0.195 54.203 54.000 0.013 0.000 0.879 192 D CB 0.025 40.835 40.800 0.018 0.000 0.921 192 D HN 0.307 nan 8.370 nan 0.000 0.510 193 L N 0.468 121.682 121.223 -0.014 0.000 2.552 193 L HA 0.024 4.364 4.340 0.000 0.000 0.227 193 L C 1.074 177.933 176.870 -0.018 0.000 1.146 193 L CA 0.246 55.071 54.840 -0.025 0.000 0.858 193 L CB -0.134 41.908 42.059 -0.029 0.000 0.969 193 L HN -0.114 nan 8.230 nan 0.000 0.451 194 E N 0.162 120.357 120.200 -0.009 0.000 2.223 194 E HA 0.287 4.637 4.350 0.000 0.000 0.282 194 E C 0.886 177.484 176.600 -0.004 0.000 1.046 194 E CA 0.593 56.990 56.400 -0.006 0.000 0.857 194 E CB 0.611 30.310 29.700 -0.001 0.000 1.055 194 E HN 0.249 nan 8.360 nan 0.000 0.409 195 G N 2.800 111.598 108.800 -0.004 0.000 2.176 195 G HA2 -0.243 3.717 3.960 0.000 0.000 0.232 195 G HA3 -0.243 3.717 3.960 0.000 0.000 0.232 195 G C 0.067 174.966 174.900 -0.002 0.000 0.986 195 G CA 0.005 45.104 45.100 -0.001 0.000 0.643 195 G HN 0.499 nan 8.290 nan 0.000 0.522 196 V N 2.107 122.016 119.914 -0.009 0.000 2.455 196 V HA 0.376 4.496 4.120 0.000 0.000 0.273 196 V C 0.320 176.409 176.094 -0.008 0.000 1.045 196 V CA -0.427 61.865 62.300 -0.013 0.000 0.976 196 V CB 1.634 33.437 31.823 -0.033 0.000 0.993 196 V HN 0.346 nan 8.190 nan 0.000 0.475 197 D N 4.529 124.934 120.400 0.008 0.000 2.374 197 D HA 0.138 4.778 4.640 0.000 0.000 0.240 197 D C 1.315 177.635 176.300 0.034 0.000 1.229 197 D CA 0.299 54.313 54.000 0.024 0.000 0.895 197 D CB 1.585 42.409 40.800 0.039 0.000 1.046 197 D HN 0.636 nan 8.370 nan 0.000 0.498 198 G N 3.529 112.339 108.800 0.016 0.000 2.535 198 G HA2 -0.228 3.732 3.960 0.000 0.000 0.218 198 G HA3 -0.228 3.732 3.960 0.000 0.000 0.218 198 G C 1.078 176.054 174.900 0.127 0.000 1.122 198 G CA 0.228 45.333 45.100 0.008 0.000 0.769 198 G HN 0.464 nan 8.290 nan 0.000 0.549 199 D N -0.423 120.062 120.400 0.142 0.000 2.216 199 D HA 0.007 4.647 4.640 0.000 0.000 0.208 199 D C 2.319 178.768 176.300 0.249 0.000 0.960 199 D CA 0.960 55.068 54.000 0.179 0.000 0.861 199 D CB 0.034 40.883 40.800 0.082 0.000 0.985 199 D HN 0.175 nan 8.370 nan 0.000 0.493 200 T N 0.241 114.922 114.554 0.212 0.000 3.039 200 T HA 0.088 4.438 4.350 0.000 0.000 0.250 200 T C 0.372 175.293 174.700 0.369 0.000 1.052 200 T CA 0.268 62.487 62.100 0.198 0.000 1.125 200 T CB 0.770 69.695 68.868 0.096 0.000 0.908 200 T HN 0.081 nan 8.240 nan 0.000 0.473 201 E N 0.319 120.688 120.200 0.281 0.000 2.256 201 E HA 0.728 5.078 4.350 0.000 0.000 0.267 201 E C -1.000 175.470 176.600 -0.217 0.000 0.892 201 E CA -0.878 55.611 56.400 0.149 0.000 0.775 201 E CB 2.267 31.994 29.700 0.044 0.000 1.207 201 E HN 0.215 nan 8.360 nan 0.000 0.420 202 A N 1.495 124.089 122.820 -0.376 0.000 2.350 202 A HA 0.723 5.043 4.320 0.000 0.000 0.318 202 A C -1.083 176.329 177.584 -0.287 0.000 1.132 202 A CA -0.676 50.991 52.037 -0.618 0.000 0.811 202 A CB 1.740 20.203 19.000 -0.897 0.000 1.313 202 A HN 0.364 nan 8.150 nan 0.000 0.454 203 V N 0.353 120.114 119.914 -0.254 0.000 2.715 203 V HA 0.708 4.828 4.120 0.000 0.000 0.310 203 V C -0.318 175.691 176.094 -0.141 0.000 1.054 203 V CA -0.754 61.449 62.300 -0.161 0.000 0.928 203 V CB 1.815 33.556 31.823 -0.136 0.000 1.007 203 V HN 0.935 nan 8.190 nan 0.000 0.437 204 R N 5.170 125.604 120.500 -0.109 0.000 2.409 204 R HA 0.564 4.904 4.340 0.000 0.000 0.313 204 R C -1.103 175.138 176.300 -0.099 0.000 0.953 204 R CA -0.583 55.466 56.100 -0.084 0.000 0.849 204 R CB 1.207 31.476 30.300 -0.052 0.000 1.171 204 R HN 0.724 nan 8.270 nan 0.000 0.458 205 I N 4.306 124.827 120.570 -0.081 0.000 2.396 205 I HA 0.170 4.340 4.170 0.000 0.000 0.289 205 I C 0.822 176.896 176.117 -0.073 0.000 1.056 205 I CA -0.285 60.964 61.300 -0.086 0.000 1.365 205 I CB 1.345 39.315 38.000 -0.049 0.000 1.407 205 I HN 0.734 nan 8.210 nan 0.000 0.509 206 A N 4.876 127.625 122.820 -0.119 0.000 2.587 206 A HA -0.006 4.314 4.320 0.000 0.000 0.235 206 A C 1.571 179.164 177.584 0.014 0.000 1.044 206 A CA 0.547 52.556 52.037 -0.047 0.000 0.754 206 A CB 0.162 19.166 19.000 0.006 0.000 0.968 206 A HN 0.953 nan 8.150 nan 0.000 0.509 207 S N 2.210 117.925 115.700 0.025 0.000 2.419 207 S HA -0.203 4.267 4.470 0.000 0.000 0.235 207 S C 1.577 176.199 174.600 0.036 0.000 1.019 207 S CA 1.588 59.805 58.200 0.028 0.000 0.982 207 S CB -0.282 62.934 63.200 0.027 0.000 0.789 207 S HN 0.760 nan 8.310 nan 0.000 0.490 208 K N 0.842 121.273 120.400 0.051 0.000 2.147 208 K HA 0.067 4.387 4.320 0.000 0.000 0.205 208 K C 0.244 176.873 176.600 0.047 0.000 1.049 208 K CA 0.664 56.981 56.287 0.050 0.000 0.936 208 K CB -0.503 32.035 32.500 0.063 0.000 0.722 208 K HN 0.291 nan 8.250 nan 0.000 0.446 209 V N 2.229 122.178 119.914 0.057 0.000 2.584 209 V HA -0.044 4.076 4.120 0.000 0.000 0.303 209 V C 1.078 177.190 176.094 0.029 0.000 1.035 209 V CA 0.057 62.385 62.300 0.047 0.000 1.172 209 V CB 0.374 32.222 31.823 0.043 0.000 0.896 209 V HN 0.296 nan 8.190 nan 0.000 0.486 210 G N 3.309 112.123 108.800 0.024 0.000 2.606 210 G HA2 0.406 4.367 3.960 0.000 0.000 0.252 210 G HA3 0.406 4.367 3.960 0.000 0.000 0.252 210 G C 1.074 175.983 174.900 0.015 0.000 1.206 210 G CA -0.039 45.072 45.100 0.018 0.000 0.861 210 G HN 1.053 nan 8.290 nan 0.000 0.561 211 A N 0.453 123.282 122.820 0.014 0.000 1.940 211 A HA -0.123 4.197 4.320 0.000 0.000 0.219 211 A C 2.334 179.923 177.584 0.008 0.000 1.176 211 A CA 1.931 53.976 52.037 0.012 0.000 0.631 211 A CB -0.421 18.587 19.000 0.013 0.000 0.814 211 A HN 0.696 nan 8.150 nan 0.000 0.446 212 R N -0.318 120.186 120.500 0.008 0.000 2.073 212 R HA -0.161 4.180 4.340 0.000 0.000 0.234 212 R C 2.257 178.560 176.300 0.004 0.000 1.134 212 R CA 2.002 58.105 56.100 0.005 0.000 0.952 212 R CB -0.239 30.064 30.300 0.005 0.000 0.850 212 R HN 0.535 nan 8.270 nan 0.000 0.433 213 K N -0.030 120.374 120.400 0.007 0.000 2.116 213 K HA -0.068 4.252 4.320 0.000 0.000 0.203 213 K C 2.196 178.798 176.600 0.003 0.000 1.052 213 K CA 0.830 57.121 56.287 0.007 0.000 0.952 213 K CB 0.100 32.608 32.500 0.014 0.000 0.729 213 K HN 0.104 nan 8.250 nan 0.000 0.446 214 R N 0.735 121.237 120.500 0.003 0.000 2.083 214 R HA -0.192 4.148 4.340 0.000 0.000 0.237 214 R C 2.280 178.575 176.300 -0.010 0.000 1.137 214 R CA 2.010 58.108 56.100 -0.003 0.000 0.951 214 R CB -0.265 30.035 30.300 0.001 0.000 0.851 214 R HN 0.365 nan 8.270 nan 0.000 0.434 215 E N 0.695 120.891 120.200 -0.007 0.000 2.086 215 E HA -0.273 4.077 4.350 0.000 0.000 0.200 215 E C 2.028 178.620 176.600 -0.015 0.000 1.012 215 E CA 1.572 57.965 56.400 -0.012 0.000 0.812 215 E CB 0.079 29.775 29.700 -0.007 0.000 0.743 215 E HN 0.266 nan 8.360 nan 0.000 0.453 216 R N 0.012 120.506 120.500 -0.011 0.000 2.073 216 R HA -0.088 4.252 4.340 0.000 0.000 0.234 216 R C 2.589 178.879 176.300 -0.016 0.000 1.134 216 R CA 1.600 57.693 56.100 -0.012 0.000 0.952 216 R CB -0.329 29.967 30.300 -0.007 0.000 0.850 216 R HN 0.295 nan 8.270 nan 0.000 0.433 217 I N 0.881 121.442 120.570 -0.016 0.000 2.163 217 I HA -0.290 3.880 4.170 0.000 0.000 0.243 217 I C 2.135 178.232 176.117 -0.034 0.000 1.085 217 I CA 1.524 62.810 61.300 -0.023 0.000 1.347 217 I CB -0.315 37.672 38.000 -0.022 0.000 1.044 217 I HN 0.265 nan 8.210 nan 0.000 0.408 218 E N 0.568 120.747 120.200 -0.035 0.000 2.110 218 E HA -0.265 4.085 4.350 0.000 0.000 0.193 218 E C 2.054 178.627 176.600 -0.046 0.000 0.988 218 E CA 1.557 57.929 56.400 -0.046 0.000 0.804 218 E CB -0.058 29.614 29.700 -0.045 0.000 0.745 218 E HN 0.645 nan 8.360 nan 0.000 0.458 219 E N 0.728 120.906 120.200 -0.036 0.000 2.158 219 E HA -0.169 4.181 4.350 0.000 0.000 0.191 219 E C 1.770 178.351 176.600 -0.032 0.000 0.982 219 E CA 0.876 57.256 56.400 -0.034 0.000 0.823 219 E CB -0.061 29.623 29.700 -0.026 0.000 0.766 219 E HN 0.161 nan 8.360 nan 0.000 0.468 220 E N 0.238 120.420 120.200 -0.030 0.000 2.371 220 E HA 0.028 4.378 4.350 0.000 0.000 0.194 220 E C 1.856 178.435 176.600 -0.034 0.000 1.012 220 E CA 0.598 56.981 56.400 -0.028 0.000 0.860 220 E CB 0.108 29.795 29.700 -0.022 0.000 0.811 220 E HN 0.414 nan 8.360 nan 0.000 0.502 221 A N 1.008 123.802 122.820 -0.044 0.000 1.930 221 A HA -0.180 4.140 4.320 0.000 0.000 0.215 221 A C 1.981 179.529 177.584 -0.060 0.000 1.176 221 A CA 1.366 53.369 52.037 -0.056 0.000 0.632 221 A CB -0.334 18.624 19.000 -0.070 0.000 0.819 221 A HN 0.311 nan 8.150 nan 0.000 0.445 222 E N -0.002 120.164 120.200 -0.056 0.000 2.106 222 E HA -0.215 4.135 4.350 0.000 0.000 0.192 222 E C 0.938 177.513 176.600 -0.040 0.000 0.984 222 E CA 1.340 57.708 56.400 -0.054 0.000 0.806 222 E CB -0.179 29.490 29.700 -0.052 0.000 0.750 222 E HN 0.494 nan 8.360 nan 0.000 0.458 223 D N -0.125 120.255 120.400 -0.034 0.000 2.348 223 D HA -0.053 4.587 4.640 0.000 0.000 0.216 223 D C 1.092 177.377 176.300 -0.024 0.000 0.970 223 D CA 0.938 54.923 54.000 -0.026 0.000 0.889 223 D CB 0.308 41.095 40.800 -0.022 0.000 0.912 223 D HN 0.291 nan 8.370 nan 0.000 0.524 224 A N -0.254 122.549 122.820 -0.029 0.000 2.345 224 A HA 0.440 4.760 4.320 0.000 0.000 0.225 224 A C 1.615 179.182 177.584 -0.028 0.000 1.243 224 A CA 0.652 52.673 52.037 -0.026 0.000 0.875 224 A CB 0.041 19.023 19.000 -0.030 0.000 0.929 224 A HN 0.153 nan 8.150 nan 0.000 0.502 225 G N -0.298 108.484 108.800 -0.031 0.000 2.179 225 G HA2 -0.244 3.716 3.960 0.000 0.000 0.257 225 G HA3 -0.244 3.716 3.960 0.000 0.000 0.257 225 G C 0.037 174.908 174.900 -0.049 0.000 1.010 225 G CA 0.628 45.711 45.100 -0.029 0.000 0.736 225 G HN 0.514 nan 8.290 nan 0.000 0.513 226 I N -0.315 120.208 120.570 -0.078 0.000 2.437 226 I HA 0.453 4.623 4.170 0.000 0.000 0.298 226 I C 0.849 176.863 176.117 -0.171 0.000 0.984 226 I CA -1.073 60.145 61.300 -0.136 0.000 1.214 226 I CB 1.541 39.464 38.000 -0.127 0.000 1.365 226 I HN 0.175 nan 8.210 nan 0.000 0.469 227 R N 4.520 124.851 120.500 -0.282 0.000 2.457 227 R HA 0.567 4.907 4.340 0.000 0.000 0.284 227 R C -1.462 174.679 176.300 -0.264 0.000 1.024 227 R CA -0.432 55.502 56.100 -0.276 0.000 1.025 227 R CB 1.383 31.450 30.300 -0.389 0.000 1.063 227 R HN 0.460 nan 8.270 nan 0.000 0.493 228 V N 7.075 126.878 119.914 -0.185 0.000 2.313 228 V HA 0.118 4.238 4.120 0.000 0.000 0.278 228 V C 1.306 177.322 176.094 -0.130 0.000 1.017 228 V CA -0.440 61.770 62.300 -0.150 0.000 0.823 228 V CB 1.302 33.062 31.823 -0.106 0.000 1.010 228 V HN 0.880 nan 8.190 nan 0.000 0.443 229 L N 3.275 124.407 121.223 -0.151 0.000 2.081 229 L HA -0.116 4.224 4.340 0.000 0.000 0.212 229 L C 1.227 178.090 176.870 -0.013 0.000 1.080 229 L CA 1.288 56.062 54.840 -0.109 0.000 0.754 229 L CB -0.228 41.750 42.059 -0.135 0.000 0.893 229 L HN 0.866 nan 8.230 nan 0.000 0.433 230 N N -0.048 118.646 118.700 -0.010 0.000 2.936 230 N HA 0.273 5.013 4.740 0.000 0.000 0.243 230 N C -2.786 172.742 175.510 0.031 0.000 1.149 230 N CA -1.600 51.472 53.050 0.036 0.000 0.914 230 N CB 0.371 38.876 38.487 0.031 0.000 1.179 230 N HN 0.057 nan 8.380 nan 0.000 0.502 231 P HA 0.222 nan 4.420 nan 0.000 0.279 231 P C -0.362 176.964 177.300 0.045 0.000 1.252 231 P CA -0.088 63.001 63.100 -0.019 0.000 0.811 231 P CB 1.182 32.808 31.700 -0.124 0.000 1.035 232 T N 1.829 116.375 114.554 -0.013 0.000 2.889 232 T HA 0.266 4.616 4.350 0.000 0.000 0.291 232 T C -0.498 174.184 174.700 -0.029 0.000 0.995 232 T CA 0.378 62.511 62.100 0.055 0.000 1.092 232 T CB -0.093 68.787 68.868 0.020 0.000 0.954 232 T HN 0.186 nan 8.240 nan 0.000 0.506 233 Y N 1.842 122.140 120.300 -0.004 0.000 2.369 233 Y HA 0.477 5.027 4.550 0.000 0.000 0.337 233 Y C 0.112 176.011 175.900 -0.002 0.000 0.961 233 Y CA -0.750 57.348 58.100 -0.002 0.000 1.186 233 Y CB 0.799 39.260 38.460 0.001 0.000 1.139 233 Y HN 0.294 nan 8.280 nan 0.000 0.494 234 V N 3.275 123.217 119.914 0.046 0.000 2.732 234 V HA 0.372 4.492 4.120 0.000 0.000 0.310 234 V C -0.604 175.515 176.094 0.041 0.000 1.053 234 V CA -1.333 60.989 62.300 0.036 0.000 0.957 234 V CB 1.849 33.672 31.823 -0.001 0.000 1.018 234 V HN 0.561 nan 8.190 nan 0.000 0.452 235 E N 2.474 122.697 120.200 0.038 0.000 2.180 235 E HA 0.505 4.855 4.350 0.000 0.000 0.283 235 E C -0.492 176.119 176.600 0.018 0.000 1.061 235 E CA -0.104 56.316 56.400 0.033 0.000 0.861 235 E CB 0.978 30.696 29.700 0.029 0.000 1.056 235 E HN 0.371 nan 8.360 nan 0.000 0.407 236 V N 0.000 119.924 119.914 0.016 0.000 2.409 236 V HA 0.000 4.120 4.120 0.000 0.000 0.244 236 V CA 0.000 62.304 62.300 0.007 0.000 1.235 236 V CB 0.000 31.822 31.823 -0.001 0.000 1.184 236 V HN 0.000 nan 8.190 nan 0.000 0.556