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 1vqo_1_Y DATA FIRST_RESID 95 DATA SEQUENCE TELQARGLTE KTPDLSDEDA RLLTQRHRVG KPQFNRQDHH KKKRVSTSWR DATA SEQUENCE KPRGQLSKQR RGIKGKGDTV EAGFRSPTAV RGKHPSGFEE VRVHNVDDLE DATA SEQUENCE GVDGDTEAVR IASKVGARKR ERIEEEAEDA GIRVLNPTYV EV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 95 T HA 0.000 nan 4.350 nan 0.000 0.228 95 T C 0.000 174.711 174.700 0.018 0.000 1.109 95 T CA 0.000 62.108 62.100 0.014 0.000 1.349 95 T CB 0.000 68.875 68.868 0.011 0.000 0.612 96 E N 1.305 121.519 120.200 0.024 0.000 2.393 96 E HA 0.701 5.051 4.350 0.000 0.000 0.273 96 E C -1.241 175.388 176.600 0.049 0.000 0.918 96 E CA -1.091 55.328 56.400 0.032 0.000 0.773 96 E CB 1.554 31.272 29.700 0.031 0.000 1.275 96 E HN 0.132 nan 8.360 nan 0.000 0.451 97 L N 1.739 123.004 121.223 0.069 0.000 2.349 97 L HA 0.295 4.635 4.340 0.000 0.000 0.275 97 L C 0.022 176.992 176.870 0.167 0.000 1.115 97 L CA -0.084 54.831 54.840 0.125 0.000 0.820 97 L CB 0.746 42.890 42.059 0.141 0.000 1.135 97 L HN 0.538 nan 8.230 nan 0.000 0.445 98 Q N 2.109 121.996 119.800 0.145 0.000 2.345 98 Q HA 0.610 4.950 4.340 0.000 0.000 0.275 98 Q C -1.050 174.865 176.000 -0.141 0.000 1.063 98 Q CA -0.829 55.008 55.803 0.056 0.000 0.819 98 Q CB 2.744 31.486 28.738 0.007 0.000 1.356 98 Q HN 0.740 nan 8.270 nan 0.000 0.418 99 A N 2.204 124.774 122.820 -0.417 0.000 2.327 99 A HA 0.507 4.827 4.320 0.000 0.000 0.283 99 A C -0.266 177.104 177.584 -0.358 0.000 1.127 99 A CA -0.418 51.148 52.037 -0.785 0.000 0.810 99 A CB 0.454 18.764 19.000 -1.149 0.000 1.066 99 A HN 0.674 nan 8.150 nan 0.000 0.492 100 R N 0.926 121.251 120.500 -0.292 0.000 2.641 100 R HA 0.492 4.832 4.340 0.000 0.000 0.269 100 R C 0.871 177.079 176.300 -0.153 0.000 1.074 100 R CA 1.066 57.065 56.100 -0.169 0.000 1.133 100 R CB 0.450 30.674 30.300 -0.127 0.000 1.029 100 R HN 1.600 nan 8.270 nan 0.000 0.488 101 G N 0.919 109.654 108.800 -0.108 0.000 2.757 101 G HA2 -0.241 3.719 3.960 0.000 0.000 0.638 101 G HA3 -0.241 3.719 3.960 0.000 0.000 0.638 101 G C -0.319 174.531 174.900 -0.083 0.000 1.344 101 G CA -0.936 44.108 45.100 -0.094 0.000 0.855 101 G HN 0.508 nan 8.290 nan 0.000 0.537 102 L N 1.283 122.462 121.223 -0.073 0.000 2.416 102 L HA 0.170 4.510 4.340 0.000 0.000 0.243 102 L C 2.186 179.024 176.870 -0.053 0.000 1.373 102 L CA 0.333 55.142 54.840 -0.051 0.000 1.227 102 L CB -0.699 41.335 42.059 -0.042 0.000 1.428 102 L HN 0.715 nan 8.230 nan 0.000 0.425 103 T N -0.121 114.401 114.554 -0.054 0.000 2.833 103 T HA -0.110 4.240 4.350 0.000 0.000 0.269 103 T C 1.619 176.323 174.700 0.006 0.000 1.054 103 T CA 1.356 63.432 62.100 -0.041 0.000 1.135 103 T CB 0.048 68.885 68.868 -0.052 0.000 0.869 103 T HN 0.445 nan 8.240 nan 0.000 0.466 104 E N 0.855 121.066 120.200 0.019 0.000 2.479 104 E HA 0.136 4.486 4.350 0.000 0.000 0.193 104 E C 0.735 177.379 176.600 0.073 0.000 1.049 104 E CA 0.006 56.433 56.400 0.044 0.000 0.870 104 E CB 0.035 29.753 29.700 0.031 0.000 0.944 104 E HN 0.461 nan 8.360 nan 0.000 0.492 105 K N 1.366 121.819 120.400 0.088 0.000 2.485 105 K HA 0.026 4.346 4.320 0.000 0.000 0.277 105 K C -0.401 176.364 176.600 0.276 0.000 0.990 105 K CA 0.661 57.041 56.287 0.154 0.000 0.994 105 K CB 0.480 33.074 32.500 0.156 0.000 0.906 105 K HN -0.194 nan 8.250 nan 0.000 0.488 106 T N 5.789 120.434 114.554 0.151 0.000 2.887 106 T HA 0.441 4.791 4.350 0.000 0.000 0.288 106 T C -2.500 172.028 174.700 -0.286 0.000 1.021 106 T CA -1.318 60.745 62.100 -0.061 0.000 1.000 106 T CB 1.797 70.622 68.868 -0.071 0.000 1.034 106 T HN 0.569 nan 8.240 nan 0.000 0.467 107 P HA 0.366 nan 4.420 nan 0.000 0.281 107 P C -1.444 175.673 177.300 -0.306 0.000 1.264 107 P CA -0.655 62.039 63.100 -0.676 0.000 0.824 107 P CB 0.865 31.872 31.700 -1.156 0.000 1.092 108 D N 1.883 122.180 120.400 -0.172 0.000 2.329 108 D HA 0.369 5.009 4.640 0.000 0.000 0.232 108 D C -0.253 175.991 176.300 -0.093 0.000 1.088 108 D CA -0.334 53.603 54.000 -0.106 0.000 0.835 108 D CB 1.115 41.881 40.800 -0.057 0.000 1.078 108 D HN 0.241 nan 8.370 nan 0.000 0.495 109 L N 1.312 122.481 121.223 -0.090 0.000 2.334 109 L HA 0.317 4.657 4.340 0.000 0.000 0.273 109 L C 1.064 177.907 176.870 -0.045 0.000 1.013 109 L CA -1.022 53.777 54.840 -0.068 0.000 0.816 109 L CB 1.873 43.885 42.059 -0.078 0.000 1.278 109 L HN 0.449 nan 8.230 nan 0.000 0.431 110 S N -0.331 115.350 115.700 -0.032 0.000 2.580 110 S HA -0.010 4.460 4.470 0.000 0.000 0.261 110 S C 0.592 175.178 174.600 -0.024 0.000 1.366 110 S CA -0.433 57.753 58.200 -0.024 0.000 0.996 110 S CB 0.660 63.850 63.200 -0.016 0.000 0.902 110 S HN 0.639 nan 8.310 nan 0.000 0.566 111 D N 0.731 121.120 120.400 -0.019 0.000 2.117 111 D HA -0.109 4.531 4.640 0.000 0.000 0.197 111 D C 1.821 178.112 176.300 -0.016 0.000 0.987 111 D CA 1.622 55.611 54.000 -0.018 0.000 0.829 111 D CB -0.397 40.394 40.800 -0.014 0.000 0.961 111 D HN 0.790 nan 8.370 nan 0.000 0.460 112 E N 1.083 121.275 120.200 -0.013 0.000 2.110 112 E HA -0.162 4.188 4.350 0.000 0.000 0.193 112 E C 1.344 177.938 176.600 -0.010 0.000 0.988 112 E CA 1.216 57.610 56.400 -0.010 0.000 0.804 112 E CB -0.111 29.584 29.700 -0.007 0.000 0.745 112 E HN 0.098 nan 8.360 nan 0.000 0.458 113 D N -0.655 119.737 120.400 -0.014 0.000 2.117 113 D HA -0.037 4.603 4.640 0.000 0.000 0.198 113 D C 1.701 177.989 176.300 -0.020 0.000 0.982 113 D CA 1.540 55.531 54.000 -0.015 0.000 0.828 113 D CB -0.375 40.413 40.800 -0.020 0.000 0.967 113 D HN 0.297 nan 8.370 nan 0.000 0.464 114 A N 0.408 123.212 122.820 -0.027 0.000 1.969 114 A HA -0.165 4.155 4.320 0.000 0.000 0.218 114 A C 2.135 179.707 177.584 -0.020 0.000 1.169 114 A CA 1.387 53.405 52.037 -0.032 0.000 0.635 114 A CB -0.418 18.560 19.000 -0.037 0.000 0.810 114 A HN 0.110 nan 8.150 nan 0.000 0.445 115 R N -0.330 120.162 120.500 -0.013 0.000 2.066 115 R HA -0.013 4.327 4.340 0.000 0.000 0.232 115 R C 1.905 178.207 176.300 0.003 0.000 1.131 115 R CA 1.448 57.545 56.100 -0.005 0.000 0.955 115 R CB -0.342 29.955 30.300 -0.005 0.000 0.851 115 R HN 0.513 nan 8.270 nan 0.000 0.432 116 L N 0.602 121.826 121.223 0.002 0.000 2.141 116 L HA -0.149 4.191 4.340 0.000 0.000 0.209 116 L C 2.411 179.291 176.870 0.017 0.000 1.094 116 L CA 0.435 55.281 54.840 0.009 0.000 0.763 116 L CB -0.377 41.685 42.059 0.006 0.000 0.908 116 L HN 0.274 nan 8.230 nan 0.000 0.437 117 L N -0.457 120.772 121.223 0.009 0.000 2.056 117 L HA -0.160 4.180 4.340 0.000 0.000 0.207 117 L C 2.426 179.315 176.870 0.031 0.000 1.078 117 L CA 1.953 56.801 54.840 0.014 0.000 0.749 117 L CB -0.632 41.421 42.059 -0.011 0.000 0.901 117 L HN 0.079 nan 8.230 nan 0.000 0.433 118 T N -0.976 113.589 114.554 0.019 0.000 2.821 118 T HA -0.223 4.127 4.350 0.000 0.000 0.267 118 T C 1.743 176.494 174.700 0.085 0.000 1.046 118 T CA 1.589 63.714 62.100 0.042 0.000 1.139 118 T CB -0.081 68.796 68.868 0.016 0.000 0.871 118 T HN 0.483 nan 8.240 nan 0.000 0.454 119 Q N 0.841 120.672 119.800 0.052 0.000 2.020 119 Q HA -0.126 4.214 4.340 0.000 0.000 0.202 119 Q C 2.509 178.541 176.000 0.054 0.000 0.982 119 Q CA 1.303 57.132 55.803 0.044 0.000 0.838 119 Q CB -0.093 28.659 28.738 0.024 0.000 0.899 119 Q HN 0.367 nan 8.270 nan 0.000 0.423 120 R N -0.351 120.184 120.500 0.058 0.000 2.113 120 R HA -0.253 4.087 4.340 0.000 0.000 0.244 120 R C 2.491 178.837 176.300 0.077 0.000 1.142 120 R CA 2.012 58.148 56.100 0.060 0.000 0.953 120 R CB -0.625 29.712 30.300 0.060 0.000 0.860 120 R HN 0.521 nan 8.270 nan 0.000 0.438 121 H N 0.210 119.281 119.070 0.001 0.000 2.423 121 H HA -0.102 4.454 4.556 0.000 0.000 0.297 121 H C 2.088 177.416 175.328 -0.001 0.000 1.075 121 H CA 1.717 57.764 56.048 -0.002 0.000 1.342 121 H CB 0.051 29.809 29.762 -0.006 0.000 1.395 121 H HN 0.232 nan 8.280 nan 0.000 0.530 122 R N 0.438 120.949 120.500 0.019 0.000 2.062 122 R HA -0.050 4.290 4.340 0.000 0.000 0.226 122 R C 2.298 178.560 176.300 -0.063 0.000 1.125 122 R CA 1.180 57.256 56.100 -0.040 0.000 0.966 122 R CB -0.024 30.295 30.300 0.032 0.000 0.861 122 R HN 0.167 nan 8.270 nan 0.000 0.433 123 V N 0.702 120.601 119.914 -0.024 0.000 2.323 123 V HA 0.006 4.126 4.120 0.000 0.000 0.244 123 V C 1.660 177.742 176.094 -0.020 0.000 1.041 123 V CA 1.390 63.681 62.300 -0.015 0.000 1.025 123 V CB -1.090 30.736 31.823 0.006 0.000 0.656 123 V HN 0.785 nan 8.190 nan 0.000 0.451 124 G N 1.251 110.038 108.800 -0.021 0.000 2.564 124 G HA2 -0.290 3.670 3.960 0.000 0.000 0.273 124 G HA3 -0.290 3.670 3.960 0.000 0.000 0.273 124 G C -0.131 174.789 174.900 0.034 0.000 1.242 124 G CA 0.614 45.703 45.100 -0.018 0.000 0.951 124 G HN 0.952 nan 8.290 nan 0.000 0.564 125 K N -1.129 119.281 120.400 0.016 0.000 2.642 125 K HA 0.612 4.932 4.320 0.000 0.000 0.290 125 K C -3.076 173.440 176.600 -0.140 0.000 1.006 125 K CA -1.164 55.144 56.287 0.035 0.000 0.869 125 K CB 1.322 33.914 32.500 0.153 0.000 1.499 125 K HN 0.662 nan 8.250 nan 0.000 0.403 126 P HA 0.093 nan 4.420 nan 0.000 0.273 126 P C -0.038 176.931 177.300 -0.552 0.000 1.250 126 P CA -0.275 62.463 63.100 -0.603 0.000 0.793 126 P CB 0.706 31.808 31.700 -0.997 0.000 1.011 127 Q N -0.601 118.984 119.800 -0.358 0.000 2.167 127 Q HA -0.040 4.300 4.340 0.000 0.000 0.202 127 Q C 0.043 176.006 176.000 -0.060 0.000 0.970 127 Q CA 0.581 56.290 55.803 -0.157 0.000 0.855 127 Q CB -0.429 28.260 28.738 -0.082 0.000 0.911 127 Q HN 0.432 nan 8.270 nan 0.000 0.438 128 F N 0.879 120.735 119.950 -0.156 0.000 3.039 128 F HA -0.232 4.295 4.527 0.000 0.000 0.287 128 F C -0.162 175.684 175.800 0.076 0.000 0.956 128 F CA -0.391 57.474 58.000 -0.225 0.000 0.971 128 F CB -1.416 37.304 39.000 -0.468 0.000 0.943 128 F HN 0.146 nan 8.300 nan 0.000 0.766 129 N N 0.952 119.817 118.700 0.276 0.000 2.508 129 N HA 0.290 5.030 4.740 0.000 0.000 0.285 129 N C 0.380 176.143 175.510 0.422 0.000 1.144 129 N CA -0.705 52.476 53.050 0.219 0.000 0.978 129 N CB 0.810 39.220 38.487 -0.128 0.000 1.180 129 N HN 0.313 nan 8.380 nan 0.000 0.484 130 R N 1.018 121.666 120.500 0.246 0.000 2.640 130 R HA -0.083 4.257 4.340 0.000 0.000 0.270 130 R C 0.368 176.773 176.300 0.174 0.000 1.024 130 R CA -0.125 56.017 56.100 0.071 0.000 1.085 130 R CB 0.407 30.683 30.300 -0.040 0.000 0.963 130 R HN 0.566 nan 8.270 nan 0.000 0.426 131 Q N 3.471 123.285 119.800 0.023 0.000 2.283 131 Q HA -0.127 4.213 4.340 0.000 0.000 0.301 131 Q C -0.767 175.273 176.000 0.068 0.000 1.063 131 Q CA 0.329 56.181 55.803 0.080 0.000 0.952 131 Q CB 0.570 29.308 28.738 -0.001 0.000 1.166 131 Q HN 0.729 nan 8.270 nan 0.000 0.381 132 D N 0.965 121.418 120.400 0.089 0.000 3.059 132 D HA -0.264 4.376 4.640 0.000 0.000 0.220 132 D C 0.892 177.084 176.300 -0.180 0.000 1.169 132 D CA 1.522 55.448 54.000 -0.123 0.000 0.902 132 D CB -1.466 39.253 40.800 -0.134 0.000 1.116 132 D HN 0.971 nan 8.370 nan 0.000 0.417 133 H N 0.115 119.207 119.070 0.037 0.000 2.457 133 H HA -0.173 4.383 4.556 0.000 0.000 0.297 133 H C 1.765 177.106 175.328 0.020 0.000 1.092 133 H CA 2.002 58.066 56.048 0.027 0.000 1.309 133 H CB -0.664 29.144 29.762 0.076 0.000 1.382 133 H HN 0.657 nan 8.280 nan 0.000 0.535 134 H N 0.246 118.848 119.070 -0.780 0.000 2.547 134 H HA 0.198 4.754 4.556 0.000 0.000 0.272 134 H C 1.663 176.875 175.328 -0.192 0.000 0.989 134 H CA 0.422 56.189 56.048 -0.469 0.000 1.214 134 H CB 0.036 29.502 29.762 -0.494 0.000 1.389 134 H HN 0.262 nan 8.280 nan 0.000 0.577 135 K N -0.455 119.555 120.400 -0.650 0.000 2.400 135 K HA 0.108 4.428 4.320 0.000 0.000 0.194 135 K C -0.099 176.387 176.600 -0.191 0.000 1.033 135 K CA 0.233 56.279 56.287 -0.400 0.000 1.021 135 K CB 0.521 32.766 32.500 -0.426 0.000 0.808 135 K HN -0.004 nan 8.250 nan 0.000 0.505 136 K N 0.406 120.719 120.400 -0.145 0.000 2.581 136 K HA 0.186 4.506 4.320 0.000 0.000 0.249 136 K C -0.253 176.328 176.600 -0.031 0.000 0.966 136 K CA -0.247 55.996 56.287 -0.074 0.000 0.811 136 K CB 1.230 33.688 32.500 -0.069 0.000 1.223 136 K HN -0.274 nan 8.250 nan 0.000 0.438 137 K N 1.558 121.949 120.400 -0.015 0.000 2.152 137 K HA -0.174 4.146 4.320 0.000 0.000 0.206 137 K C 1.235 177.842 176.600 0.011 0.000 1.048 137 K CA 1.653 57.945 56.287 0.008 0.000 0.933 137 K CB 0.068 32.572 32.500 0.006 0.000 0.721 137 K HN 0.521 nan 8.250 nan 0.000 0.447 138 R N 0.370 120.870 120.500 -0.001 0.000 2.339 138 R HA 0.026 4.366 4.340 0.000 0.000 0.199 138 R C -0.038 176.264 176.300 0.003 0.000 1.018 138 R CA 0.347 56.447 56.100 -0.000 0.000 1.036 138 R CB 0.001 30.296 30.300 -0.008 0.000 0.899 138 R HN -0.158 nan 8.270 nan 0.000 0.473 139 V N 2.731 122.651 119.914 0.010 0.000 2.311 139 V HA 0.167 4.287 4.120 0.000 0.000 0.275 139 V C 0.336 176.467 176.094 0.062 0.000 1.022 139 V CA -0.709 61.603 62.300 0.020 0.000 0.830 139 V CB 1.180 33.007 31.823 0.007 0.000 1.012 139 V HN 0.447 nan 8.190 nan 0.000 0.452 140 S N 3.161 118.888 115.700 0.044 0.000 2.634 140 S HA 0.122 4.592 4.470 0.000 0.000 0.261 140 S C 1.223 175.850 174.600 0.046 0.000 1.271 140 S CA 0.321 58.550 58.200 0.048 0.000 0.985 140 S CB 1.207 64.419 63.200 0.021 0.000 0.968 140 S HN 0.599 nan 8.310 nan 0.000 0.568 141 T N 0.800 115.342 114.554 -0.021 0.000 3.023 141 T HA 0.079 4.429 4.350 0.000 0.000 0.266 141 T C 1.001 175.677 174.700 -0.040 0.000 1.093 141 T CA 0.872 62.876 62.100 -0.160 0.000 1.129 141 T CB -0.581 68.135 68.868 -0.253 0.000 0.899 141 T HN 0.733 nan 8.240 nan 0.000 0.491 142 S N 1.856 117.560 115.700 0.007 0.000 2.575 142 S HA -0.041 4.429 4.470 0.000 0.000 0.295 142 S C -0.123 174.530 174.600 0.088 0.000 1.267 142 S CA -0.580 57.652 58.200 0.053 0.000 1.074 142 S CB -0.134 63.085 63.200 0.032 0.000 0.829 142 S HN 0.500 nan 8.310 nan 0.000 0.497 143 W N 6.948 128.237 121.300 -0.019 0.000 2.264 143 W HA 0.207 4.867 4.660 0.000 0.000 0.331 143 W C -0.302 176.212 176.519 -0.008 0.000 1.364 143 W CA -0.300 57.041 57.345 -0.008 0.000 1.253 143 W CB 0.333 29.779 29.460 -0.022 0.000 1.215 143 W HN 0.594 nan 8.180 nan 0.000 0.561 144 R N 5.250 125.130 120.500 -1.033 0.000 2.574 144 R HA 0.152 4.492 4.340 0.000 0.000 0.288 144 R C -0.453 175.151 176.300 -1.161 0.000 1.004 144 R CA -1.100 54.539 56.100 -0.768 0.000 0.895 144 R CB 2.089 32.151 30.300 -0.396 0.000 1.191 144 R HN 0.538 nan 8.270 nan 0.000 0.444 145 K N 4.372 124.417 120.400 -0.591 0.000 2.472 145 K HA 0.077 4.397 4.320 0.000 0.000 0.280 145 K C -1.893 174.539 176.600 -0.280 0.000 1.028 145 K CA -0.877 55.244 56.287 -0.277 0.000 1.045 145 K CB 0.469 32.973 32.500 0.006 0.000 0.902 145 K HN 0.227 nan 8.250 nan 0.000 0.478 146 P HA 0.066 nan 4.420 nan 0.000 0.276 146 P C -0.712 176.552 177.300 -0.060 0.000 1.243 146 P CA -0.028 62.987 63.100 -0.142 0.000 0.768 146 P CB 0.871 32.529 31.700 -0.070 0.000 0.856 147 R N 1.949 122.411 120.500 -0.062 0.000 2.404 147 R HA 0.161 4.501 4.340 0.000 0.000 0.237 147 R C 1.256 177.544 176.300 -0.020 0.000 0.907 147 R CA -0.159 55.922 56.100 -0.032 0.000 1.063 147 R CB 0.248 30.526 30.300 -0.037 0.000 1.134 147 R HN 0.522 nan 8.270 nan 0.000 0.529 148 G N 1.664 110.449 108.800 -0.024 0.000 2.321 148 G HA2 -0.097 3.863 3.960 0.000 0.000 0.237 148 G HA3 -0.097 3.863 3.960 0.000 0.000 0.237 148 G C 0.788 175.686 174.900 -0.004 0.000 1.282 148 G CA -0.283 44.808 45.100 -0.015 0.000 0.886 148 G HN 0.086 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 -0.085 4.255 4.340 0.000 0.000 0.204 149 Q C 2.416 178.421 176.000 0.007 0.000 0.981 149 Q CA 1.189 56.994 55.803 0.004 0.000 0.856 149 Q CB -0.097 28.642 28.738 0.002 0.000 0.902 149 Q HN 0.709 nan 8.270 nan 0.000 0.425 150 L N 0.425 121.651 121.223 0.004 0.000 2.607 150 L HA 0.158 4.498 4.340 0.000 0.000 0.228 150 L C 0.924 177.800 176.870 0.009 0.000 1.123 150 L CA -0.375 54.469 54.840 0.007 0.000 0.890 150 L CB 0.234 42.295 42.059 0.003 0.000 1.103 150 L HN -0.087 nan 8.230 nan 0.000 0.468 151 S N 0.893 116.597 115.700 0.008 0.000 2.673 151 S HA -0.057 4.413 4.470 0.000 0.000 0.308 151 S C 1.482 176.097 174.600 0.025 0.000 1.246 151 S CA -0.269 57.938 58.200 0.011 0.000 1.077 151 S CB 0.420 63.624 63.200 0.007 0.000 0.814 151 S HN 0.166 nan 8.310 nan 0.000 0.503 152 K N 4.281 124.698 120.400 0.027 0.000 2.057 152 K HA -0.139 4.181 4.320 0.000 0.000 0.207 152 K C 2.096 178.728 176.600 0.053 0.000 1.049 152 K CA 1.512 57.821 56.287 0.036 0.000 0.931 152 K CB -0.568 31.952 32.500 0.034 0.000 0.714 152 K HN 0.839 nan 8.250 nan 0.000 0.440 153 Q N 0.946 120.784 119.800 0.064 0.000 2.079 153 Q HA -0.127 4.213 4.340 0.000 0.000 0.200 153 Q C 2.311 178.375 176.000 0.106 0.000 0.974 153 Q CA 1.195 57.056 55.803 0.097 0.000 0.840 153 Q CB 0.053 28.861 28.738 0.116 0.000 0.898 153 Q HN 0.193 nan 8.270 nan 0.000 0.430 154 R N 0.178 120.726 120.500 0.080 0.000 2.096 154 R HA -0.102 4.238 4.340 0.000 0.000 0.235 154 R C 1.812 178.157 176.300 0.075 0.000 1.127 154 R CA 1.398 57.547 56.100 0.081 0.000 0.968 154 R CB 0.023 30.352 30.300 0.049 0.000 0.861 154 R HN 0.208 nan 8.270 nan 0.000 0.440 155 R N -0.580 119.956 120.500 0.059 0.000 2.323 155 R HA 0.058 4.398 4.340 0.000 0.000 0.198 155 R C 0.753 177.089 176.300 0.059 0.000 0.988 155 R CA 0.594 56.725 56.100 0.052 0.000 1.041 155 R CB 0.239 30.563 30.300 0.039 0.000 0.926 155 R HN 0.482 nan 8.270 nan 0.000 0.476 156 G N 1.991 110.836 108.800 0.075 0.000 2.225 156 G HA2 -0.269 3.691 3.960 0.000 0.000 0.264 156 G HA3 -0.269 3.691 3.960 0.000 0.000 0.264 156 G C 0.096 175.034 174.900 0.064 0.000 1.060 156 G CA -0.264 44.884 45.100 0.080 0.000 0.833 156 G HN 0.286 nan 8.290 nan 0.000 0.498 157 I N 0.549 121.153 120.570 0.057 0.000 2.533 157 I HA 0.103 4.273 4.170 0.000 0.000 0.284 157 I C 1.272 177.416 176.117 0.045 0.000 1.109 157 I CA -0.205 61.122 61.300 0.045 0.000 1.412 157 I CB 0.846 38.869 38.000 0.039 0.000 1.396 157 I HN 0.117 nan 8.210 nan 0.000 0.543 158 K N 5.442 125.864 120.400 0.037 0.000 2.453 158 K HA 0.064 4.384 4.320 0.000 0.000 0.280 158 K C 0.932 177.547 176.600 0.026 0.000 1.045 158 K CA 1.126 57.432 56.287 0.031 0.000 1.059 158 K CB 0.186 32.701 32.500 0.024 0.000 0.901 158 K HN 0.974 nan 8.250 nan 0.000 0.475 159 G N 4.104 112.918 108.800 0.023 0.000 2.278 159 G HA2 -0.171 3.789 3.960 0.000 0.000 0.210 159 G HA3 -0.171 3.789 3.960 0.000 0.000 0.210 159 G C 0.588 175.503 174.900 0.024 0.000 1.000 159 G CA -0.274 44.835 45.100 0.015 0.000 0.635 159 G HN 0.583 nan 8.290 nan 0.000 0.495 160 K N 1.489 121.914 120.400 0.043 0.000 2.458 160 K HA 0.452 4.772 4.320 0.000 0.000 0.194 160 K C 1.191 177.841 176.600 0.083 0.000 1.024 160 K CA 0.865 57.190 56.287 0.064 0.000 1.108 160 K CB -0.028 32.515 32.500 0.070 0.000 0.846 160 K HN 1.771 nan 8.250 nan 0.000 0.518 161 G N 1.863 110.697 108.800 0.056 0.000 2.719 161 G HA2 -0.160 3.800 3.960 0.000 0.000 0.686 161 G HA3 -0.160 3.800 3.960 0.000 0.000 0.686 161 G C -1.064 173.874 174.900 0.063 0.000 1.201 161 G CA -0.893 44.233 45.100 0.044 0.000 0.768 161 G HN 0.121 nan 8.290 nan 0.000 0.629 162 D N 0.390 120.764 120.400 -0.043 0.000 2.362 162 D HA 0.445 5.085 4.640 0.000 0.000 0.242 162 D C 0.593 176.948 176.300 0.092 0.000 1.132 162 D CA 0.678 54.669 54.000 -0.016 0.000 0.907 162 D CB 1.237 41.895 40.800 -0.236 0.000 1.195 162 D HN 0.338 nan 8.370 nan 0.000 0.429 163 T N 0.864 115.531 114.554 0.189 0.000 2.829 163 T HA 0.215 4.565 4.350 0.000 0.000 0.282 163 T C 0.142 174.832 174.700 -0.016 0.000 0.990 163 T CA -0.635 61.590 62.100 0.209 0.000 1.028 163 T CB 1.136 70.181 68.868 0.295 0.000 0.951 163 T HN 0.004 nan 8.240 nan 0.000 0.460 164 V N 5.361 124.965 119.914 -0.518 0.000 2.584 164 V HA 0.087 4.207 4.120 0.000 0.000 0.303 164 V C 0.574 176.555 176.094 -0.188 0.000 1.035 164 V CA 0.868 62.710 62.300 -0.763 0.000 1.172 164 V CB -0.108 31.119 31.823 -0.993 0.000 0.896 164 V HN 0.835 nan 8.190 nan 0.000 0.486 165 E N 2.431 122.624 120.200 -0.012 0.000 2.408 165 E HA 0.573 4.923 4.350 0.000 0.000 0.275 165 E C 0.572 177.248 176.600 0.127 0.000 0.935 165 E CA -0.347 56.138 56.400 0.141 0.000 0.775 165 E CB 2.026 31.895 29.700 0.281 0.000 1.277 165 E HN 0.539 nan 8.360 nan 0.000 0.455 166 A N 1.345 124.199 122.820 0.057 0.000 2.070 166 A HA -0.073 4.247 4.320 0.000 0.000 0.220 166 A C 1.844 179.443 177.584 0.026 0.000 1.159 166 A CA 1.800 53.854 52.037 0.028 0.000 0.656 166 A CB -0.761 18.244 19.000 0.008 0.000 0.800 166 A HN 0.704 nan 8.150 nan 0.000 0.453 167 G N -1.461 107.337 108.800 -0.004 0.000 2.479 167 G HA2 -0.151 3.809 3.960 0.000 0.000 0.220 167 G HA3 -0.151 3.809 3.960 0.000 0.000 0.220 167 G C 1.083 175.867 174.900 -0.193 0.000 1.115 167 G CA 0.870 45.893 45.100 -0.128 0.000 0.757 167 G HN 0.504 nan 8.290 nan 0.000 0.560 168 F N 0.630 120.584 119.950 0.006 0.000 2.789 168 F HA 0.294 4.821 4.527 0.000 0.000 0.300 168 F C 1.586 177.391 175.800 0.008 0.000 1.132 168 F CA -0.266 57.758 58.000 0.040 0.000 1.404 168 F CB 0.182 39.257 39.000 0.125 0.000 1.114 168 F HN -0.184 nan 8.300 nan 0.000 0.584 169 R N 1.414 121.981 120.500 0.112 0.000 2.698 169 R HA 0.038 4.378 4.340 0.000 0.000 0.266 169 R C 0.704 177.033 176.300 0.048 0.000 1.026 169 R CA 0.187 56.321 56.100 0.057 0.000 1.102 169 R CB 0.296 30.608 30.300 0.021 0.000 0.978 169 R HN 0.194 nan 8.270 nan 0.000 0.436 170 S N 2.546 118.272 115.700 0.043 0.000 2.632 170 S HA 0.394 4.864 4.470 0.000 0.000 0.267 170 S C -2.359 172.255 174.600 0.022 0.000 1.276 170 S CA -1.410 56.812 58.200 0.037 0.000 0.998 170 S CB 0.842 64.066 63.200 0.039 0.000 0.953 170 S HN 0.291 nan 8.310 nan 0.000 0.547 171 P HA 0.156 nan 4.420 nan 0.000 0.263 171 P C 0.754 178.062 177.300 0.013 0.000 1.195 171 P CA 0.036 63.143 63.100 0.012 0.000 0.762 171 P CB 0.085 31.792 31.700 0.012 0.000 0.799 172 T N 2.886 117.445 114.554 0.009 0.000 2.653 172 T HA -0.286 4.064 4.350 0.000 0.000 0.268 172 T C 1.745 176.452 174.700 0.012 0.000 1.035 172 T CA 2.193 64.299 62.100 0.010 0.000 1.154 172 T CB -0.662 68.210 68.868 0.006 0.000 0.862 172 T HN 0.509 nan 8.240 nan 0.000 0.441 173 A N -0.081 122.745 122.820 0.009 0.000 2.186 173 A HA 0.065 4.386 4.320 0.000 0.000 0.219 173 A C 2.146 179.738 177.584 0.012 0.000 1.159 173 A CA 1.133 53.175 52.037 0.009 0.000 0.680 173 A CB -0.236 18.767 19.000 0.005 0.000 0.787 173 A HN 0.426 nan 8.150 nan 0.000 0.467 174 V N -1.696 118.228 119.914 0.016 0.000 3.426 174 V HA 0.142 4.262 4.120 0.000 0.000 0.279 174 V C 0.918 177.029 176.094 0.028 0.000 1.544 174 V CA -0.271 62.042 62.300 0.021 0.000 1.017 174 V CB -0.186 31.648 31.823 0.019 0.000 0.821 174 V HN 0.548 nan 8.190 nan 0.000 0.432 175 R N 1.310 121.825 120.500 0.026 0.000 2.485 175 R HA 0.216 4.556 4.340 0.000 0.000 0.304 175 R C 1.330 177.649 176.300 0.032 0.000 0.934 175 R CA 1.483 57.599 56.100 0.027 0.000 1.102 175 R CB -0.221 30.092 30.300 0.021 0.000 0.906 175 R HN 0.541 nan 8.270 nan 0.000 0.407 176 G N 3.108 111.930 108.800 0.036 0.000 2.195 176 G HA2 -0.283 3.677 3.960 0.000 0.000 0.246 176 G HA3 -0.283 3.677 3.960 0.000 0.000 0.246 176 G C -0.088 174.850 174.900 0.063 0.000 0.984 176 G CA 0.114 45.240 45.100 0.043 0.000 0.633 176 G HN 0.572 nan 8.290 nan 0.000 0.525 177 K N 0.936 121.375 120.400 0.066 0.000 2.237 177 K HA 0.304 4.624 4.320 0.000 0.000 0.270 177 K C 0.658 177.329 176.600 0.119 0.000 1.015 177 K CA -0.671 55.675 56.287 0.099 0.000 0.949 177 K CB 0.488 33.035 32.500 0.079 0.000 0.976 177 K HN 0.391 nan 8.250 nan 0.000 0.472 178 H N 4.486 123.604 119.070 0.079 0.000 2.852 178 H HA 0.005 4.561 4.556 0.000 0.000 0.362 178 H C -1.632 173.739 175.328 0.072 0.000 1.122 178 H CA -1.207 54.891 56.048 0.083 0.000 1.419 178 H CB 1.136 30.969 29.762 0.119 0.000 1.401 178 H HN 0.434 nan 8.280 nan 0.000 0.609 179 P HA -0.182 nan 4.420 nan 0.000 0.220 179 P C 1.315 178.643 177.300 0.048 0.000 1.144 179 P CA 1.684 64.716 63.100 -0.113 0.000 0.800 179 P CB 0.061 31.651 31.700 -0.184 0.000 0.772 180 S N -1.432 114.459 115.700 0.318 0.000 2.447 180 S HA 0.114 4.584 4.470 0.000 0.000 0.233 180 S C 1.832 176.460 174.600 0.047 0.000 1.006 180 S CA 1.205 59.550 58.200 0.242 0.000 0.957 180 S CB -1.108 62.343 63.200 0.417 0.000 0.773 180 S HN 0.340 nan 8.310 nan 0.000 0.507 181 G N -0.150 108.698 108.800 0.080 0.000 2.253 181 G HA2 -0.161 3.799 3.960 0.000 0.000 0.209 181 G HA3 -0.161 3.799 3.960 0.000 0.000 0.209 181 G C 0.012 174.891 174.900 -0.035 0.000 0.997 181 G CA -0.310 44.765 45.100 -0.040 0.000 0.640 181 G HN 0.473 nan 8.290 nan 0.000 0.496 182 F N 1.926 121.913 119.950 0.062 0.000 2.496 182 F HA 0.465 4.992 4.527 0.000 0.000 0.344 182 F C 1.013 176.838 175.800 0.042 0.000 1.155 182 F CA -0.015 57.999 58.000 0.023 0.000 1.302 182 F CB 0.603 39.581 39.000 -0.037 0.000 1.159 182 F HN -0.095 nan 8.300 nan 0.000 0.595 183 E N 2.120 122.484 120.200 0.274 0.000 2.216 183 E HA 0.179 4.529 4.350 0.000 0.000 0.279 183 E C -0.662 176.009 176.600 0.119 0.000 0.997 183 E CA -0.391 56.101 56.400 0.154 0.000 0.817 183 E CB 1.322 31.086 29.700 0.107 0.000 1.096 183 E HN 0.559 nan 8.360 nan 0.000 0.393 184 E N 1.047 121.297 120.200 0.083 0.000 2.266 184 E HA 0.364 4.714 4.350 0.000 0.000 0.277 184 E C -0.737 175.867 176.600 0.007 0.000 1.018 184 E CA -0.630 55.787 56.400 0.028 0.000 0.840 184 E CB 1.834 31.560 29.700 0.042 0.000 1.082 184 E HN 0.073 nan 8.360 nan 0.000 0.395 185 V N 3.303 123.199 119.914 -0.030 0.000 2.483 185 V HA 0.253 4.373 4.120 0.000 0.000 0.297 185 V C -0.129 175.931 176.094 -0.058 0.000 1.027 185 V CA -0.791 61.491 62.300 -0.029 0.000 0.855 185 V CB 1.585 33.389 31.823 -0.031 0.000 0.995 185 V HN 0.566 nan 8.190 nan 0.000 0.424 186 R N 3.323 123.792 120.500 -0.053 0.000 2.389 186 R HA 0.556 4.896 4.340 0.000 0.000 0.295 186 R C -0.923 175.271 176.300 -0.177 0.000 1.075 186 R CA 0.122 56.150 56.100 -0.120 0.000 1.005 186 R CB 1.214 31.466 30.300 -0.080 0.000 0.987 186 R HN 0.532 nan 8.270 nan 0.000 0.452 187 V N 5.482 125.229 119.914 -0.279 0.000 2.656 187 V HA 0.346 4.466 4.120 0.000 0.000 0.307 187 V C -0.356 175.518 176.094 -0.366 0.000 1.051 187 V CA -0.331 61.832 62.300 -0.228 0.000 0.893 187 V CB 1.874 33.629 31.823 -0.114 0.000 0.999 187 V HN 1.022 nan 8.190 nan 0.000 0.426 188 H N 5.776 124.839 119.070 -0.011 0.000 3.046 188 H HA 0.323 4.879 4.556 0.000 0.000 0.262 188 H C 0.310 175.632 175.328 -0.009 0.000 1.044 188 H CA 0.416 56.459 56.048 -0.008 0.000 1.209 188 H CB 0.798 30.557 29.762 -0.005 0.000 1.507 188 H HN 0.816 nan 8.280 nan 0.000 0.507 189 N N -0.859 117.896 118.700 0.091 0.000 3.179 189 N HA 0.035 4.775 4.740 0.000 0.000 0.250 189 N C 0.365 175.887 175.510 0.020 0.000 1.507 189 N CA -0.502 52.576 53.050 0.047 0.000 0.883 189 N CB 1.851 40.368 38.487 0.050 0.000 1.435 189 N HN -0.257 nan 8.380 nan 0.000 0.532 190 V N 0.636 120.556 119.914 0.010 0.000 2.407 190 V HA -0.194 3.926 4.120 0.000 0.000 0.248 190 V C 1.586 177.681 176.094 0.002 0.000 1.055 190 V CA 1.797 64.097 62.300 -0.000 0.000 1.049 190 V CB -0.751 31.070 31.823 -0.003 0.000 0.662 190 V HN 0.647 nan 8.190 nan 0.000 0.455 191 D N 0.025 120.430 120.400 0.009 0.000 2.264 191 D HA -0.154 4.486 4.640 0.000 0.000 0.208 191 D C 1.599 177.906 176.300 0.013 0.000 0.966 191 D CA 1.117 55.123 54.000 0.010 0.000 0.864 191 D CB -0.163 40.644 40.800 0.012 0.000 0.933 191 D HN 0.447 nan 8.370 nan 0.000 0.499 192 D N 0.545 120.958 120.400 0.022 0.000 2.310 192 D HA -0.036 4.604 4.640 0.000 0.000 0.212 192 D C 2.201 178.502 176.300 0.003 0.000 0.965 192 D CA 0.146 54.161 54.000 0.025 0.000 0.879 192 D CB 0.069 40.898 40.800 0.048 0.000 0.921 192 D HN 0.289 nan 8.370 nan 0.000 0.510 193 L N 0.451 121.669 121.223 -0.007 0.000 2.376 193 L HA -0.006 4.334 4.340 0.000 0.000 0.219 193 L C 1.177 178.039 176.870 -0.013 0.000 1.133 193 L CA 0.294 55.123 54.840 -0.019 0.000 0.816 193 L CB -0.119 41.925 42.059 -0.024 0.000 0.933 193 L HN -0.094 nan 8.230 nan 0.000 0.449 194 E N 0.168 120.366 120.200 -0.005 0.000 2.324 194 E HA 0.214 4.564 4.350 0.000 0.000 0.271 194 E C 0.941 177.541 176.600 0.000 0.000 1.028 194 E CA 0.698 57.096 56.400 -0.002 0.000 0.890 194 E CB 0.406 30.106 29.700 0.001 0.000 1.004 194 E HN 0.275 nan 8.360 nan 0.000 0.431 195 G N 2.809 111.609 108.800 0.000 0.000 2.176 195 G HA2 -0.241 3.719 3.960 0.000 0.000 0.232 195 G HA3 -0.241 3.719 3.960 0.000 0.000 0.232 195 G C 0.029 174.931 174.900 0.003 0.000 0.986 195 G CA 0.027 45.129 45.100 0.003 0.000 0.643 195 G HN 0.508 nan 8.290 nan 0.000 0.522 196 V N 1.599 121.512 119.914 -0.002 0.000 2.461 196 V HA 0.475 4.595 4.120 0.000 0.000 0.275 196 V C 0.149 176.243 176.094 0.001 0.000 1.047 196 V CA -0.132 62.165 62.300 -0.005 0.000 0.955 196 V CB 1.720 33.530 31.823 -0.022 0.000 0.988 196 V HN 0.350 nan 8.190 nan 0.000 0.471 197 D N 4.078 124.487 120.400 0.015 0.000 2.428 197 D HA 0.268 4.908 4.640 0.000 0.000 0.221 197 D C 1.289 177.618 176.300 0.049 0.000 1.123 197 D CA -0.036 53.981 54.000 0.030 0.000 0.869 197 D CB 1.404 42.227 40.800 0.038 0.000 1.032 197 D HN 0.582 nan 8.370 nan 0.000 0.506 198 G N 3.204 112.024 108.800 0.034 0.000 2.564 198 G HA2 -0.221 3.739 3.960 0.000 0.000 0.216 198 G HA3 -0.221 3.739 3.960 0.000 0.000 0.216 198 G C 0.969 175.966 174.900 0.160 0.000 1.124 198 G CA 0.256 45.384 45.100 0.045 0.000 0.764 198 G HN 0.489 nan 8.290 nan 0.000 0.550 199 D N -0.742 119.744 120.400 0.144 0.000 2.327 199 D HA 0.033 4.673 4.640 0.000 0.000 0.205 199 D C 1.982 178.386 176.300 0.174 0.000 0.989 199 D CA 0.781 54.870 54.000 0.148 0.000 0.873 199 D CB 0.366 41.205 40.800 0.065 0.000 0.955 199 D HN 0.198 nan 8.370 nan 0.000 0.515 200 T N -0.091 114.581 114.554 0.196 0.000 2.959 200 T HA 0.130 4.480 4.350 0.000 0.000 0.254 200 T C 0.225 175.121 174.700 0.327 0.000 1.003 200 T CA 0.024 62.228 62.100 0.174 0.000 0.950 200 T CB 1.320 70.238 68.868 0.084 0.000 1.090 200 T HN 0.027 nan 8.240 nan 0.000 0.503 201 E N 0.361 120.751 120.200 0.316 0.000 2.343 201 E HA 0.757 5.107 4.350 0.000 0.000 0.270 201 E C -1.194 175.300 176.600 -0.178 0.000 0.895 201 E CA -0.967 55.538 56.400 0.175 0.000 0.767 201 E CB 2.396 32.129 29.700 0.055 0.000 1.248 201 E HN 0.177 nan 8.360 nan 0.000 0.440 202 A N 1.283 123.888 122.820 -0.359 0.000 2.401 202 A HA 0.637 4.957 4.320 0.000 0.000 0.310 202 A C -1.154 176.251 177.584 -0.299 0.000 1.075 202 A CA -0.649 51.017 52.037 -0.618 0.000 0.746 202 A CB 1.742 20.173 19.000 -0.949 0.000 1.277 202 A HN 0.349 nan 8.150 nan 0.000 0.425 203 V N 1.462 121.220 119.914 -0.260 0.000 2.532 203 V HA 0.666 4.786 4.120 0.000 0.000 0.295 203 V C 0.042 176.044 176.094 -0.154 0.000 1.041 203 V CA -0.650 61.549 62.300 -0.168 0.000 0.926 203 V CB 1.571 33.312 31.823 -0.137 0.000 0.992 203 V HN 0.913 nan 8.190 nan 0.000 0.457 204 R N 5.628 126.054 120.500 -0.122 0.000 2.371 204 R HA 0.522 4.862 4.340 0.000 0.000 0.312 204 R C -0.902 175.326 176.300 -0.119 0.000 0.980 204 R CA -0.549 55.490 56.100 -0.102 0.000 0.867 204 R CB 0.936 31.194 30.300 -0.070 0.000 1.163 204 R HN 0.731 nan 8.270 nan 0.000 0.492 205 I N 4.220 124.727 120.570 -0.105 0.000 2.517 205 I HA 0.120 4.290 4.170 0.000 0.000 0.285 205 I C 0.929 176.979 176.117 -0.112 0.000 1.106 205 I CA -0.116 61.115 61.300 -0.114 0.000 1.402 205 I CB 1.188 39.143 38.000 -0.074 0.000 1.399 205 I HN 0.716 nan 8.210 nan 0.000 0.535 206 A N 4.938 127.650 122.820 -0.180 0.000 2.561 206 A HA 0.043 4.363 4.320 0.000 0.000 0.234 206 A C 1.510 179.075 177.584 -0.032 0.000 1.055 206 A CA 0.415 52.383 52.037 -0.116 0.000 0.756 206 A CB 0.181 19.110 19.000 -0.120 0.000 0.986 206 A HN 0.933 nan 8.150 nan 0.000 0.505 207 S N 1.945 117.642 115.700 -0.005 0.000 2.382 207 S HA -0.202 4.268 4.470 0.000 0.000 0.228 207 S C 1.593 176.205 174.600 0.020 0.000 1.027 207 S CA 1.542 59.747 58.200 0.009 0.000 0.991 207 S CB -0.361 62.848 63.200 0.015 0.000 0.823 207 S HN 0.753 nan 8.310 nan 0.000 0.469 208 K N 0.929 121.350 120.400 0.035 0.000 2.152 208 K HA 0.029 4.349 4.320 0.000 0.000 0.206 208 K C 0.179 176.801 176.600 0.037 0.000 1.048 208 K CA 0.675 56.987 56.287 0.041 0.000 0.933 208 K CB -0.570 31.965 32.500 0.059 0.000 0.721 208 K HN 0.268 nan 8.250 nan 0.000 0.447 209 V N 2.015 121.951 119.914 0.037 0.000 2.557 209 V HA -0.035 4.085 4.120 0.000 0.000 0.301 209 V C 1.068 177.173 176.094 0.018 0.000 1.026 209 V CA 0.065 62.382 62.300 0.029 0.000 1.137 209 V CB 0.518 32.352 31.823 0.018 0.000 0.917 209 V HN 0.303 nan 8.190 nan 0.000 0.484 210 G N 3.283 112.093 108.800 0.017 0.000 2.599 210 G HA2 0.421 4.381 3.960 0.000 0.000 0.264 210 G HA3 0.421 4.381 3.960 0.000 0.000 0.264 210 G C 1.060 175.965 174.900 0.008 0.000 1.200 210 G CA -0.020 45.088 45.100 0.012 0.000 0.896 210 G HN 1.030 nan 8.290 nan 0.000 0.536 211 A N 0.395 123.220 122.820 0.008 0.000 1.940 211 A HA -0.116 4.204 4.320 0.000 0.000 0.219 211 A C 2.340 179.925 177.584 0.002 0.000 1.176 211 A CA 1.935 53.975 52.037 0.006 0.000 0.631 211 A CB -0.437 18.568 19.000 0.008 0.000 0.814 211 A HN 0.688 nan 8.150 nan 0.000 0.446 212 R N -0.213 120.289 120.500 0.003 0.000 2.070 212 R HA -0.163 4.177 4.340 0.000 0.000 0.233 212 R C 2.277 178.577 176.300 -0.000 0.000 1.137 212 R CA 2.016 58.117 56.100 0.001 0.000 0.945 212 R CB -0.303 29.999 30.300 0.003 0.000 0.845 212 R HN 0.512 nan 8.270 nan 0.000 0.430 213 K N 0.103 120.504 120.400 0.002 0.000 2.148 213 K HA -0.101 4.219 4.320 0.000 0.000 0.204 213 K C 2.214 178.812 176.600 -0.003 0.000 1.050 213 K CA 1.043 57.331 56.287 0.002 0.000 0.942 213 K CB 0.075 32.581 32.500 0.009 0.000 0.724 213 K HN 0.141 nan 8.250 nan 0.000 0.446 214 R N 0.468 120.965 120.500 -0.005 0.000 2.081 214 R HA -0.147 4.193 4.340 0.000 0.000 0.235 214 R C 2.260 178.548 176.300 -0.019 0.000 1.131 214 R CA 1.739 57.831 56.100 -0.013 0.000 0.960 214 R CB -0.148 30.145 30.300 -0.010 0.000 0.856 214 R HN 0.361 nan 8.270 nan 0.000 0.436 215 E N 0.788 120.979 120.200 -0.015 0.000 2.085 215 E HA -0.237 4.113 4.350 0.000 0.000 0.194 215 E C 1.956 178.544 176.600 -0.020 0.000 0.994 215 E CA 1.324 57.714 56.400 -0.018 0.000 0.801 215 E CB 0.128 29.821 29.700 -0.012 0.000 0.743 215 E HN 0.256 nan 8.360 nan 0.000 0.453 216 R N 0.072 120.563 120.500 -0.015 0.000 2.066 216 R HA -0.064 4.276 4.340 0.000 0.000 0.232 216 R C 2.580 178.868 176.300 -0.020 0.000 1.131 216 R CA 1.485 57.576 56.100 -0.015 0.000 0.955 216 R CB -0.306 29.989 30.300 -0.009 0.000 0.851 216 R HN 0.294 nan 8.270 nan 0.000 0.432 217 I N 0.977 121.534 120.570 -0.021 0.000 2.208 217 I HA -0.268 3.902 4.170 0.000 0.000 0.245 217 I C 2.075 178.168 176.117 -0.039 0.000 1.097 217 I CA 1.474 62.757 61.300 -0.028 0.000 1.363 217 I CB -0.297 37.686 38.000 -0.030 0.000 1.051 217 I HN 0.261 nan 8.210 nan 0.000 0.413 218 E N 0.756 120.931 120.200 -0.042 0.000 2.072 218 E HA -0.256 4.094 4.350 0.000 0.000 0.191 218 E C 2.040 178.610 176.600 -0.050 0.000 0.985 218 E CA 1.550 57.918 56.400 -0.054 0.000 0.801 218 E CB -0.073 29.593 29.700 -0.057 0.000 0.750 218 E HN 0.648 nan 8.360 nan 0.000 0.452 219 E N 0.824 121.000 120.200 -0.040 0.000 2.152 219 E HA -0.195 4.155 4.350 0.000 0.000 0.192 219 E C 1.836 178.416 176.600 -0.033 0.000 0.983 219 E CA 0.941 57.319 56.400 -0.035 0.000 0.818 219 E CB -0.026 29.657 29.700 -0.028 0.000 0.758 219 E HN 0.047 nan 8.360 nan 0.000 0.467 220 E N 1.170 121.352 120.200 -0.031 0.000 2.107 220 E HA -0.040 4.310 4.350 0.000 0.000 0.191 220 E C 1.957 178.536 176.600 -0.034 0.000 0.982 220 E CA 1.348 57.731 56.400 -0.028 0.000 0.809 220 E CB -0.189 29.497 29.700 -0.023 0.000 0.756 220 E HN 0.391 nan 8.360 nan 0.000 0.459 221 A N 0.685 123.479 122.820 -0.044 0.000 1.877 221 A HA -0.238 4.082 4.320 0.000 0.000 0.216 221 A C 2.172 179.722 177.584 -0.056 0.000 1.186 221 A CA 1.826 53.830 52.037 -0.056 0.000 0.620 221 A CB -0.712 18.244 19.000 -0.074 0.000 0.822 221 A HN 0.395 nan 8.150 nan 0.000 0.443 222 E N -0.018 120.149 120.200 -0.055 0.000 2.058 222 E HA -0.255 4.095 4.350 0.000 0.000 0.194 222 E C 1.290 177.868 176.600 -0.036 0.000 0.997 222 E CA 1.575 57.945 56.400 -0.050 0.000 0.801 222 E CB -0.236 29.434 29.700 -0.050 0.000 0.746 222 E HN 0.545 nan 8.360 nan 0.000 0.450 223 D N -0.202 120.179 120.400 -0.031 0.000 2.263 223 D HA -0.124 4.516 4.640 0.000 0.000 0.208 223 D C 1.284 177.572 176.300 -0.020 0.000 0.971 223 D CA 1.186 55.172 54.000 -0.023 0.000 0.867 223 D CB 0.031 40.819 40.800 -0.020 0.000 0.929 223 D HN 0.312 nan 8.370 nan 0.000 0.492 224 A N -0.171 122.635 122.820 -0.025 0.000 2.307 224 A HA 0.418 4.738 4.320 0.000 0.000 0.218 224 A C 1.575 179.147 177.584 -0.020 0.000 1.228 224 A CA 0.729 52.754 52.037 -0.021 0.000 0.857 224 A CB -0.087 18.899 19.000 -0.023 0.000 0.897 224 A HN 0.180 nan 8.150 nan 0.000 0.495 225 G N -0.294 108.492 108.800 -0.023 0.000 2.198 225 G HA2 -0.234 3.726 3.960 0.000 0.000 0.260 225 G HA3 -0.234 3.726 3.960 0.000 0.000 0.260 225 G C -0.049 174.833 174.900 -0.031 0.000 1.025 225 G CA 0.535 45.625 45.100 -0.017 0.000 0.769 225 G HN 0.544 nan 8.290 nan 0.000 0.507 226 I N -0.005 120.529 120.570 -0.060 0.000 2.378 226 I HA 0.388 4.558 4.170 0.000 0.000 0.291 226 I C 0.831 176.854 176.117 -0.155 0.000 0.992 226 I CA -1.030 60.205 61.300 -0.109 0.000 1.154 226 I CB 1.530 39.467 38.000 -0.104 0.000 1.315 226 I HN 0.183 nan 8.210 nan 0.000 0.448 227 R N 5.291 125.640 120.500 -0.252 0.000 2.490 227 R HA 0.461 4.801 4.340 0.000 0.000 0.280 227 R C -1.288 174.845 176.300 -0.279 0.000 1.077 227 R CA -0.311 55.625 56.100 -0.273 0.000 1.065 227 R CB 1.100 31.169 30.300 -0.385 0.000 1.003 227 R HN 0.466 nan 8.270 nan 0.000 0.470 228 V N 7.240 127.032 119.914 -0.204 0.000 2.334 228 V HA 0.109 4.229 4.120 0.000 0.000 0.281 228 V C 1.267 177.263 176.094 -0.164 0.000 1.016 228 V CA -0.428 61.768 62.300 -0.174 0.000 0.832 228 V CB 1.467 33.213 31.823 -0.128 0.000 0.999 228 V HN 0.882 nan 8.190 nan 0.000 0.439 229 L N 3.540 124.653 121.223 -0.183 0.000 2.127 229 L HA -0.074 4.266 4.340 0.000 0.000 0.211 229 L C 1.144 177.984 176.870 -0.050 0.000 1.089 229 L CA 1.128 55.878 54.840 -0.151 0.000 0.757 229 L CB -0.146 41.804 42.059 -0.182 0.000 0.899 229 L HN 0.880 nan 8.230 nan 0.000 0.434 230 N N -0.342 118.333 118.700 -0.041 0.000 2.904 230 N HA 0.254 4.994 4.740 0.000 0.000 0.257 230 N C -2.747 172.761 175.510 -0.003 0.000 1.363 230 N CA -1.635 51.420 53.050 0.009 0.000 0.856 230 N CB 0.138 38.630 38.487 0.009 0.000 1.166 230 N HN 0.023 nan 8.380 nan 0.000 0.499 231 P HA 0.177 nan 4.420 nan 0.000 0.276 231 P C -0.385 176.878 177.300 -0.060 0.000 1.244 231 P CA -0.004 63.039 63.100 -0.094 0.000 0.801 231 P CB 1.003 32.578 31.700 -0.207 0.000 1.006 232 T N 2.013 116.512 114.554 -0.093 0.000 2.856 232 T HA 0.266 4.616 4.350 0.000 0.000 0.292 232 T C -0.439 174.194 174.700 -0.112 0.000 0.980 232 T CA 0.330 62.419 62.100 -0.018 0.000 1.091 232 T CB -0.157 68.700 68.868 -0.018 0.000 0.936 232 T HN 0.179 nan 8.240 nan 0.000 0.503 233 Y N 1.959 122.255 120.300 -0.007 0.000 2.335 233 Y HA 0.515 5.065 4.550 0.000 0.000 0.339 233 Y C 0.129 176.027 175.900 -0.004 0.000 0.987 233 Y CA -0.682 57.415 58.100 -0.005 0.000 1.140 233 Y CB 0.999 39.457 38.460 -0.002 0.000 1.173 233 Y HN 0.292 nan 8.280 nan 0.000 0.486 234 V N 3.307 123.267 119.914 0.077 0.000 2.769 234 V HA 0.385 4.505 4.120 0.000 0.000 0.312 234 V C -0.861 175.266 176.094 0.055 0.000 1.061 234 V CA -1.344 60.987 62.300 0.052 0.000 0.931 234 V CB 2.019 33.848 31.823 0.010 0.000 1.010 234 V HN 0.619 nan 8.190 nan 0.000 0.433 235 E N 3.016 123.244 120.200 0.046 0.000 2.259 235 E HA 0.563 4.913 4.350 0.000 0.000 0.281 235 E C -0.472 176.143 176.600 0.024 0.000 1.037 235 E CA -0.287 56.136 56.400 0.039 0.000 0.854 235 E CB 0.977 30.696 29.700 0.032 0.000 1.051 235 E HN 0.329 nan 8.360 nan 0.000 0.409 236 V N 0.000 119.927 119.914 0.022 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 0.012 0.000 1.235 236 V CB 0.000 31.827 31.823 0.006 0.000 1.184 236 V HN 0.000 nan 8.190 nan 0.000 0.556