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 1yj9_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 0.013 0.000 1.349 95 T CB 0.000 68.874 68.868 0.010 0.000 0.612 96 E N 1.724 121.936 120.200 0.021 0.000 2.299 96 E HA 0.742 5.092 4.350 0.000 0.000 0.260 96 E C -0.999 175.626 176.600 0.041 0.000 0.944 96 E CA -1.051 55.367 56.400 0.030 0.000 0.815 96 E CB 1.568 31.285 29.700 0.029 0.000 1.252 96 E HN 0.216 nan 8.360 nan 0.000 0.418 97 L N 1.273 122.536 121.223 0.067 0.000 2.326 97 L HA 0.304 4.644 4.340 0.000 0.000 0.278 97 L C -0.097 176.834 176.870 0.102 0.000 1.092 97 L CA -0.310 54.594 54.840 0.106 0.000 0.810 97 L CB 0.823 42.984 42.059 0.171 0.000 1.153 97 L HN 0.545 nan 8.230 nan 0.000 0.439 98 Q N 2.289 122.106 119.800 0.027 0.000 2.271 98 Q HA 0.519 4.859 4.340 0.000 0.000 0.268 98 Q C -0.879 174.933 176.000 -0.315 0.000 1.021 98 Q CA -0.740 55.012 55.803 -0.085 0.000 0.802 98 Q CB 2.678 31.381 28.738 -0.060 0.000 1.282 98 Q HN 0.763 nan 8.270 nan 0.000 0.431 99 A N 2.840 125.271 122.820 -0.647 0.000 2.440 99 A HA 0.322 4.642 4.320 0.000 0.000 0.251 99 A C 0.017 177.355 177.584 -0.410 0.000 1.089 99 A CA -0.092 51.369 52.037 -0.960 0.000 0.779 99 A CB 0.335 18.622 19.000 -1.189 0.000 1.022 99 A HN 0.686 nan 8.150 nan 0.000 0.492 100 R N 0.952 121.269 120.500 -0.305 0.000 2.726 100 R HA 0.507 4.847 4.340 0.000 0.000 0.272 100 R C 0.955 177.171 176.300 -0.140 0.000 1.097 100 R CA 0.766 56.767 56.100 -0.165 0.000 1.198 100 R CB 0.223 30.456 30.300 -0.112 0.000 1.114 100 R HN 1.601 nan 8.270 nan 0.000 0.550 101 G N 0.078 108.820 108.800 -0.096 0.000 2.782 101 G HA2 -0.252 3.708 3.960 0.000 0.000 0.228 101 G HA3 -0.252 3.708 3.960 0.000 0.000 0.228 101 G C -0.453 174.406 174.900 -0.068 0.000 1.372 101 G CA -0.808 44.245 45.100 -0.079 0.000 0.862 101 G HN 0.466 nan 8.290 nan 0.000 0.547 102 L N 1.084 122.274 121.223 -0.055 0.000 2.536 102 L HA 0.278 4.618 4.340 0.000 0.000 0.242 102 L C 1.890 178.749 176.870 -0.020 0.000 1.280 102 L CA 0.026 54.847 54.840 -0.032 0.000 1.221 102 L CB -0.078 41.967 42.059 -0.024 0.000 1.449 102 L HN 0.647 nan 8.230 nan 0.000 0.405 103 T N -0.967 113.573 114.554 -0.024 0.000 3.007 103 T HA -0.068 4.282 4.350 0.000 0.000 0.270 103 T C 1.534 176.255 174.700 0.035 0.000 1.107 103 T CA 1.055 63.155 62.100 0.001 0.000 1.118 103 T CB 0.009 68.871 68.868 -0.009 0.000 0.889 103 T HN 0.414 nan 8.240 nan 0.000 0.506 104 E N 0.799 121.017 120.200 0.031 0.000 2.452 104 E HA 0.138 4.488 4.350 0.000 0.000 0.197 104 E C 0.758 177.396 176.600 0.063 0.000 1.022 104 E CA 0.029 56.454 56.400 0.041 0.000 0.890 104 E CB 0.136 29.850 29.700 0.023 0.000 0.918 104 E HN 0.447 nan 8.360 nan 0.000 0.496 105 K N 1.558 122.011 120.400 0.088 0.000 2.489 105 K HA 0.045 4.365 4.320 0.000 0.000 0.278 105 K C -0.494 176.243 176.600 0.228 0.000 1.000 105 K CA 0.654 57.028 56.287 0.144 0.000 1.012 105 K CB 0.482 33.074 32.500 0.155 0.000 0.903 105 K HN -0.198 nan 8.250 nan 0.000 0.485 106 T N 6.103 120.715 114.554 0.097 0.000 2.863 106 T HA 0.403 4.753 4.350 0.000 0.000 0.285 106 T C -2.432 172.080 174.700 -0.314 0.000 1.009 106 T CA -1.306 60.698 62.100 -0.160 0.000 0.989 106 T CB 1.782 70.571 68.868 -0.131 0.000 1.004 106 T HN 0.578 nan 8.240 nan 0.000 0.455 107 P HA 0.290 nan 4.420 nan 0.000 0.277 107 P C -1.364 175.782 177.300 -0.257 0.000 1.276 107 P CA -0.454 62.299 63.100 -0.580 0.000 0.788 107 P CB 0.674 31.822 31.700 -0.920 0.000 1.114 108 D N 0.218 120.542 120.400 -0.127 0.000 2.425 108 D HA 0.430 5.070 4.640 0.000 0.000 0.240 108 D C -0.555 175.705 176.300 -0.066 0.000 1.080 108 D CA -0.401 53.552 54.000 -0.078 0.000 0.836 108 D CB 1.234 42.015 40.800 -0.032 0.000 1.125 108 D HN 0.230 nan 8.370 nan 0.000 0.525 109 L N 1.214 122.396 121.223 -0.069 0.000 2.346 109 L HA 0.348 4.688 4.340 0.000 0.000 0.274 109 L C 0.777 177.627 176.870 -0.034 0.000 1.007 109 L CA -1.127 53.683 54.840 -0.051 0.000 0.818 109 L CB 2.052 44.073 42.059 -0.063 0.000 1.284 109 L HN 0.457 nan 8.230 nan 0.000 0.424 110 S N -0.093 115.594 115.700 -0.022 0.000 2.549 110 S HA -0.013 4.457 4.470 0.000 0.000 0.286 110 S C 0.749 175.339 174.600 -0.017 0.000 1.314 110 S CA -0.587 57.603 58.200 -0.015 0.000 1.062 110 S CB 0.619 63.813 63.200 -0.009 0.000 0.865 110 S HN 0.662 nan 8.310 nan 0.000 0.498 111 D N 1.968 122.358 120.400 -0.016 0.000 2.248 111 D HA -0.240 4.400 4.640 0.000 0.000 0.191 111 D C 1.604 177.896 176.300 -0.013 0.000 1.013 111 D CA 2.218 56.209 54.000 -0.015 0.000 0.883 111 D CB -0.221 40.571 40.800 -0.012 0.000 0.915 111 D HN 0.872 nan 8.370 nan 0.000 0.448 112 E N 0.981 121.175 120.200 -0.010 0.000 2.031 112 E HA -0.162 4.188 4.350 0.000 0.000 0.193 112 E C 1.450 178.046 176.600 -0.007 0.000 0.994 112 E CA 1.563 57.959 56.400 -0.007 0.000 0.800 112 E CB -0.213 29.484 29.700 -0.004 0.000 0.752 112 E HN 0.131 nan 8.360 nan 0.000 0.447 113 D N -0.273 120.122 120.400 -0.009 0.000 2.182 113 D HA -0.134 4.506 4.640 0.000 0.000 0.201 113 D C 1.646 177.937 176.300 -0.015 0.000 0.986 113 D CA 1.489 55.484 54.000 -0.009 0.000 0.847 113 D CB -0.355 40.439 40.800 -0.010 0.000 0.942 113 D HN 0.339 nan 8.370 nan 0.000 0.467 114 A N 0.400 123.207 122.820 -0.022 0.000 1.929 114 A HA -0.125 4.195 4.320 0.000 0.000 0.216 114 A C 2.125 179.698 177.584 -0.019 0.000 1.176 114 A CA 1.319 53.338 52.037 -0.029 0.000 0.628 114 A CB -0.387 18.592 19.000 -0.035 0.000 0.816 114 A HN 0.153 nan 8.150 nan 0.000 0.444 115 R N -0.165 120.327 120.500 -0.012 0.000 2.073 115 R HA 0.013 4.353 4.340 0.000 0.000 0.229 115 R C 1.851 178.153 176.300 0.002 0.000 1.120 115 R CA 1.294 57.391 56.100 -0.005 0.000 0.967 115 R CB -0.386 29.912 30.300 -0.004 0.000 0.862 115 R HN 0.471 nan 8.270 nan 0.000 0.436 116 L N 0.805 122.029 121.223 0.001 0.000 2.017 116 L HA -0.189 4.151 4.340 0.000 0.000 0.208 116 L C 2.552 179.431 176.870 0.015 0.000 1.073 116 L CA 0.823 55.668 54.840 0.008 0.000 0.745 116 L CB -0.554 41.509 42.059 0.006 0.000 0.894 116 L HN 0.288 nan 8.230 nan 0.000 0.432 117 L N -0.248 120.980 121.223 0.008 0.000 2.012 117 L HA -0.205 4.135 4.340 0.000 0.000 0.210 117 L C 2.480 179.368 176.870 0.030 0.000 1.073 117 L CA 2.095 56.943 54.840 0.013 0.000 0.748 117 L CB -0.737 41.316 42.059 -0.010 0.000 0.891 117 L HN 0.137 nan 8.230 nan 0.000 0.431 118 T N -0.908 113.656 114.554 0.015 0.000 2.803 118 T HA -0.259 4.091 4.350 0.000 0.000 0.269 118 T C 1.736 176.482 174.700 0.077 0.000 1.052 118 T CA 1.651 63.773 62.100 0.037 0.000 1.136 118 T CB -0.172 68.704 68.868 0.013 0.000 0.864 118 T HN 0.489 nan 8.240 nan 0.000 0.467 119 Q N 0.851 120.680 119.800 0.047 0.000 1.993 119 Q HA -0.125 4.215 4.340 0.000 0.000 0.202 119 Q C 2.555 178.584 176.000 0.050 0.000 0.984 119 Q CA 1.318 57.145 55.803 0.039 0.000 0.837 119 Q CB -0.106 28.644 28.738 0.020 0.000 0.902 119 Q HN 0.360 nan 8.270 nan 0.000 0.423 120 R N -0.330 120.202 120.500 0.053 0.000 2.133 120 R HA -0.268 4.072 4.340 0.000 0.000 0.245 120 R C 2.477 178.821 176.300 0.073 0.000 1.137 120 R CA 2.102 58.235 56.100 0.056 0.000 0.947 120 R CB -0.661 29.673 30.300 0.057 0.000 0.865 120 R HN 0.537 nan 8.270 nan 0.000 0.437 121 H N 0.121 119.190 119.070 -0.002 0.000 2.456 121 H HA -0.113 4.443 4.556 0.000 0.000 0.296 121 H C 2.091 177.416 175.328 -0.005 0.000 1.079 121 H CA 1.726 57.771 56.048 -0.005 0.000 1.322 121 H CB 0.053 29.811 29.762 -0.007 0.000 1.388 121 H HN 0.236 nan 8.280 nan 0.000 0.538 122 R N 0.313 120.818 120.500 0.009 0.000 2.052 122 R HA -0.059 4.282 4.340 0.000 0.000 0.226 122 R C 2.396 178.654 176.300 -0.070 0.000 1.145 122 R CA 1.245 57.318 56.100 -0.046 0.000 0.952 122 R CB -0.147 30.168 30.300 0.025 0.000 0.847 122 R HN 0.156 nan 8.270 nan 0.000 0.431 123 V N 0.475 120.370 119.914 -0.032 0.000 2.244 123 V HA -0.024 4.096 4.120 0.000 0.000 0.244 123 V C 1.596 177.669 176.094 -0.034 0.000 1.042 123 V CA 1.678 63.961 62.300 -0.029 0.000 1.006 123 V CB -1.125 30.690 31.823 -0.013 0.000 0.641 123 V HN 0.839 nan 8.190 nan 0.000 0.446 124 G N 0.931 109.717 108.800 -0.025 0.000 2.598 124 G HA2 -0.229 3.731 3.960 0.000 0.000 0.244 124 G HA3 -0.229 3.731 3.960 0.000 0.000 0.244 124 G C -0.263 174.652 174.900 0.025 0.000 1.302 124 G CA 0.326 45.414 45.100 -0.021 0.000 0.903 124 G HN 0.919 nan 8.290 nan 0.000 0.575 125 K N -0.946 119.462 120.400 0.013 0.000 2.578 125 K HA 0.688 5.008 4.320 0.000 0.000 0.287 125 K C -3.050 173.476 176.600 -0.123 0.000 1.010 125 K CA -1.251 55.061 56.287 0.041 0.000 0.889 125 K CB 1.733 34.319 32.500 0.142 0.000 1.514 125 K HN 0.674 nan 8.250 nan 0.000 0.424 126 P HA 0.123 nan 4.420 nan 0.000 0.276 126 P C -0.008 176.947 177.300 -0.575 0.000 1.244 126 P CA -0.319 62.429 63.100 -0.587 0.000 0.801 126 P CB 1.003 32.128 31.700 -0.959 0.000 1.006 127 Q N 0.202 119.800 119.800 -0.337 0.000 2.181 127 Q HA -0.109 4.231 4.340 0.000 0.000 0.205 127 Q C 0.041 175.993 176.000 -0.080 0.000 0.980 127 Q CA 0.775 56.484 55.803 -0.155 0.000 0.862 127 Q CB -0.515 28.184 28.738 -0.065 0.000 0.905 127 Q HN 0.476 nan 8.270 nan 0.000 0.429 128 F N 1.072 120.917 119.950 -0.175 0.000 2.891 128 F HA -0.234 4.293 4.527 0.000 0.000 0.272 128 F C -0.031 175.761 175.800 -0.012 0.000 1.004 128 F CA -0.463 57.355 58.000 -0.303 0.000 0.938 128 F CB -1.253 37.411 39.000 -0.560 0.000 0.939 128 F HN 0.168 nan 8.300 nan 0.000 0.833 129 N N 0.734 119.609 118.700 0.292 0.000 2.477 129 N HA 0.379 5.119 4.740 0.000 0.000 0.284 129 N C 0.209 175.998 175.510 0.464 0.000 1.182 129 N CA -0.854 52.344 53.050 0.246 0.000 0.949 129 N CB 0.946 39.387 38.487 -0.078 0.000 1.204 129 N HN 0.322 nan 8.380 nan 0.000 0.526 130 R N 0.853 121.502 120.500 0.248 0.000 2.623 130 R HA -0.039 4.301 4.340 0.000 0.000 0.271 130 R C 0.342 176.736 176.300 0.156 0.000 1.043 130 R CA -0.229 55.924 56.100 0.087 0.000 1.083 130 R CB 0.442 30.724 30.300 -0.030 0.000 0.974 130 R HN 0.558 nan 8.270 nan 0.000 0.436 131 Q N 3.394 123.191 119.800 -0.005 0.000 2.300 131 Q HA -0.100 4.240 4.340 0.000 0.000 0.280 131 Q C -0.744 175.211 176.000 -0.075 0.000 1.033 131 Q CA 0.141 55.948 55.803 0.005 0.000 0.903 131 Q CB 0.701 29.409 28.738 -0.051 0.000 1.195 131 Q HN 0.731 nan 8.270 nan 0.000 0.386 132 D N 0.911 121.187 120.400 -0.206 0.000 3.077 132 D HA -0.258 4.382 4.640 0.000 0.000 0.217 132 D C 0.943 176.963 176.300 -0.466 0.000 1.162 132 D CA 1.540 55.263 54.000 -0.462 0.000 0.943 132 D CB -1.342 39.308 40.800 -0.250 0.000 1.122 132 D HN 0.970 nan 8.370 nan 0.000 0.413 133 H N 0.298 119.220 119.070 -0.247 0.000 2.457 133 H HA -0.154 4.402 4.556 0.000 0.000 0.297 133 H C 1.675 176.949 175.328 -0.090 0.000 1.092 133 H CA 1.984 57.962 56.048 -0.116 0.000 1.309 133 H CB -0.544 29.208 29.762 -0.017 0.000 1.382 133 H HN 0.574 nan 8.280 nan 0.000 0.535 134 H N -0.007 118.545 119.070 -0.863 0.000 2.547 134 H HA 0.262 4.818 4.556 0.000 0.000 0.266 134 H C 1.508 176.707 175.328 -0.215 0.000 0.988 134 H CA 0.089 55.823 56.048 -0.524 0.000 1.147 134 H CB 0.013 29.445 29.762 -0.551 0.000 1.365 134 H HN 0.280 nan 8.280 nan 0.000 0.589 135 K N -0.612 119.606 120.400 -0.303 0.000 2.348 135 K HA 0.142 4.462 4.320 0.000 0.000 0.194 135 K C -0.079 176.478 176.600 -0.072 0.000 1.052 135 K CA 0.140 56.357 56.287 -0.116 0.000 1.004 135 K CB 0.622 33.017 32.500 -0.176 0.000 0.873 135 K HN -0.043 nan 8.250 nan 0.000 0.523 136 K N 1.014 121.365 120.400 -0.082 0.000 2.578 136 K HA 0.202 4.522 4.320 0.000 0.000 0.250 136 K C -0.075 176.516 176.600 -0.016 0.000 0.955 136 K CA -0.201 56.062 56.287 -0.041 0.000 0.825 136 K CB 1.246 33.717 32.500 -0.048 0.000 1.151 136 K HN -0.230 nan 8.250 nan 0.000 0.432 137 K N 1.700 122.100 120.400 0.000 0.000 2.059 137 K HA -0.261 4.059 4.320 0.000 0.000 0.212 137 K C 1.474 178.084 176.600 0.017 0.000 1.050 137 K CA 2.198 58.495 56.287 0.017 0.000 0.927 137 K CB -0.044 32.465 32.500 0.016 0.000 0.714 137 K HN 0.595 nan 8.250 nan 0.000 0.447 138 R N 0.683 121.186 120.500 0.005 0.000 2.185 138 R HA -0.095 4.245 4.340 0.000 0.000 0.247 138 R C 0.333 176.636 176.300 0.004 0.000 1.159 138 R CA 0.981 57.083 56.100 0.002 0.000 0.988 138 R CB -0.625 29.672 30.300 -0.006 0.000 0.871 138 R HN -0.102 nan 8.270 nan 0.000 0.458 139 V N 3.327 123.244 119.914 0.005 0.000 2.389 139 V HA 0.107 4.227 4.120 0.000 0.000 0.264 139 V C 0.453 176.577 176.094 0.050 0.000 1.049 139 V CA -0.421 61.885 62.300 0.010 0.000 0.932 139 V CB 0.985 32.804 31.823 -0.007 0.000 1.011 139 V HN 0.460 nan 8.190 nan 0.000 0.475 140 S N 2.965 118.686 115.700 0.035 0.000 2.600 140 S HA 0.068 4.538 4.470 0.000 0.000 0.265 140 S C 1.356 175.979 174.600 0.038 0.000 1.325 140 S CA 0.347 58.572 58.200 0.041 0.000 1.002 140 S CB 1.225 64.435 63.200 0.016 0.000 0.921 140 S HN 0.719 nan 8.310 nan 0.000 0.554 141 T N 1.059 115.603 114.554 -0.016 0.000 2.962 141 T HA -0.017 4.333 4.350 0.000 0.000 0.270 141 T C 1.064 175.719 174.700 -0.075 0.000 1.088 141 T CA 1.100 63.091 62.100 -0.183 0.000 1.127 141 T CB -0.699 68.020 68.868 -0.248 0.000 0.883 141 T HN 0.786 nan 8.240 nan 0.000 0.493 142 S N 0.975 116.671 115.700 -0.006 0.000 2.554 142 S HA -0.019 4.451 4.470 0.000 0.000 0.290 142 S C -0.270 174.388 174.600 0.095 0.000 1.309 142 S CA -0.596 57.632 58.200 0.048 0.000 1.047 142 S CB -0.026 63.192 63.200 0.031 0.000 0.828 142 S HN 0.541 nan 8.310 nan 0.000 0.509 143 W N 6.382 127.662 121.300 -0.035 0.000 2.322 143 W HA 0.390 5.050 4.660 0.000 0.000 0.307 143 W C -0.602 175.899 176.519 -0.029 0.000 1.220 143 W CA -0.712 56.617 57.345 -0.027 0.000 1.210 143 W CB 0.512 29.951 29.460 -0.035 0.000 1.223 143 W HN 0.601 nan 8.180 nan 0.000 0.511 144 R N 5.238 125.216 120.500 -0.869 0.000 2.621 144 R HA 0.194 4.534 4.340 0.000 0.000 0.292 144 R C -0.202 175.439 176.300 -1.098 0.000 0.969 144 R CA -1.065 54.612 56.100 -0.704 0.000 0.887 144 R CB 2.282 32.361 30.300 -0.368 0.000 1.180 144 R HN 0.544 nan 8.270 nan 0.000 0.450 145 K N 4.306 124.337 120.400 -0.616 0.000 2.489 145 K HA 0.077 4.397 4.320 0.000 0.000 0.278 145 K C -1.917 174.482 176.600 -0.335 0.000 1.000 145 K CA -0.808 55.257 56.287 -0.369 0.000 1.012 145 K CB 0.452 32.918 32.500 -0.056 0.000 0.903 145 K HN 0.247 nan 8.250 nan 0.000 0.485 146 P HA 0.112 nan 4.420 nan 0.000 0.276 146 P C -0.665 176.581 177.300 -0.090 0.000 1.253 146 P CA -0.169 62.825 63.100 -0.177 0.000 0.766 146 P CB 0.933 32.565 31.700 -0.114 0.000 0.845 147 R N 2.004 122.453 120.500 -0.085 0.000 2.335 147 R HA 0.145 4.485 4.340 0.000 0.000 0.210 147 R C 1.281 177.559 176.300 -0.036 0.000 0.892 147 R CA -0.082 55.987 56.100 -0.051 0.000 1.048 147 R CB -0.001 30.266 30.300 -0.054 0.000 1.067 147 R HN 0.535 nan 8.270 nan 0.000 0.524 148 G N 2.044 110.820 108.800 -0.040 0.000 2.224 148 G HA2 -0.120 3.840 3.960 0.000 0.000 0.239 148 G HA3 -0.120 3.840 3.960 0.000 0.000 0.239 148 G C 0.808 175.699 174.900 -0.015 0.000 1.240 148 G CA -0.218 44.865 45.100 -0.028 0.000 0.896 148 G HN 0.146 nan 8.290 nan 0.000 0.496 149 Q N 1.643 121.436 119.800 -0.011 0.000 2.234 149 Q HA -0.088 4.252 4.340 0.000 0.000 0.206 149 Q C 2.264 178.264 176.000 -0.001 0.000 0.980 149 Q CA 1.112 56.913 55.803 -0.004 0.000 0.869 149 Q CB -0.011 28.724 28.738 -0.004 0.000 0.912 149 Q HN 0.737 nan 8.270 nan 0.000 0.436 150 L N -0.029 121.192 121.223 -0.004 0.000 2.640 150 L HA 0.178 4.518 4.340 0.000 0.000 0.230 150 L C 0.954 177.824 176.870 0.001 0.000 1.123 150 L CA -0.387 54.453 54.840 -0.000 0.000 0.900 150 L CB 0.350 42.408 42.059 -0.002 0.000 1.146 150 L HN -0.118 nan 8.230 nan 0.000 0.484 151 S N 0.873 116.571 115.700 -0.003 0.000 2.702 151 S HA -0.066 4.404 4.470 0.000 0.000 0.314 151 S C 1.456 176.063 174.600 0.012 0.000 1.244 151 S CA -0.183 58.016 58.200 -0.002 0.000 1.058 151 S CB 0.455 63.648 63.200 -0.011 0.000 0.783 151 S HN 0.158 nan 8.310 nan 0.000 0.503 152 K N 4.041 124.451 120.400 0.016 0.000 2.148 152 K HA -0.093 4.227 4.320 0.000 0.000 0.204 152 K C 2.072 178.699 176.600 0.044 0.000 1.050 152 K CA 1.291 57.595 56.287 0.028 0.000 0.942 152 K CB -0.463 32.054 32.500 0.028 0.000 0.724 152 K HN 0.809 nan 8.250 nan 0.000 0.446 153 Q N 0.987 120.817 119.800 0.050 0.000 2.020 153 Q HA -0.090 4.250 4.340 0.000 0.000 0.198 153 Q C 2.281 178.332 176.000 0.085 0.000 0.974 153 Q CA 1.059 56.911 55.803 0.082 0.000 0.829 153 Q CB 0.005 28.800 28.738 0.095 0.000 0.894 153 Q HN 0.137 nan 8.270 nan 0.000 0.433 154 R N 0.287 120.822 120.500 0.059 0.000 2.154 154 R HA -0.184 4.156 4.340 0.000 0.000 0.248 154 R C 1.693 178.029 176.300 0.059 0.000 1.155 154 R CA 1.722 57.856 56.100 0.057 0.000 0.979 154 R CB -0.005 30.310 30.300 0.025 0.000 0.869 154 R HN 0.215 nan 8.270 nan 0.000 0.452 155 R N -1.266 119.264 120.500 0.050 0.000 2.297 155 R HA 0.085 4.425 4.340 0.000 0.000 0.197 155 R C 0.872 177.205 176.300 0.056 0.000 0.943 155 R CA 0.547 56.674 56.100 0.046 0.000 1.038 155 R CB 0.463 30.783 30.300 0.034 0.000 0.957 155 R HN 0.456 nan 8.270 nan 0.000 0.484 156 G N 1.654 110.496 108.800 0.071 0.000 2.182 156 G HA2 -0.258 3.702 3.960 0.000 0.000 0.248 156 G HA3 -0.258 3.702 3.960 0.000 0.000 0.248 156 G C -0.142 174.796 174.900 0.063 0.000 1.042 156 G CA -0.382 44.765 45.100 0.078 0.000 0.775 156 G HN 0.131 nan 8.290 nan 0.000 0.501 157 I N 0.766 121.370 120.570 0.057 0.000 2.533 157 I HA 0.197 4.367 4.170 0.000 0.000 0.284 157 I C 1.157 177.304 176.117 0.050 0.000 1.109 157 I CA -0.114 61.213 61.300 0.046 0.000 1.412 157 I CB 0.962 38.986 38.000 0.039 0.000 1.396 157 I HN 0.272 nan 8.210 nan 0.000 0.543 158 K N 5.632 126.058 120.400 0.043 0.000 2.447 158 K HA 0.259 4.579 4.320 0.000 0.000 0.281 158 K C 0.972 177.595 176.600 0.038 0.000 1.031 158 K CA 0.961 57.273 56.287 0.042 0.000 1.019 158 K CB -0.002 32.518 32.500 0.033 0.000 0.918 158 K HN 0.902 nan 8.250 nan 0.000 0.476 159 G N 3.861 112.685 108.800 0.041 0.000 2.218 159 G HA2 -0.166 3.794 3.960 0.000 0.000 0.216 159 G HA3 -0.166 3.794 3.960 0.000 0.000 0.216 159 G C 0.511 175.441 174.900 0.051 0.000 0.994 159 G CA -0.183 44.939 45.100 0.037 0.000 0.637 159 G HN 0.598 nan 8.290 nan 0.000 0.505 160 K N 1.148 121.586 120.400 0.063 0.000 2.387 160 K HA 0.481 4.801 4.320 0.000 0.000 0.198 160 K C 1.081 177.746 176.600 0.108 0.000 1.022 160 K CA 0.789 57.125 56.287 0.082 0.000 1.128 160 K CB 0.343 32.887 32.500 0.073 0.000 0.853 160 K HN 1.721 nan 8.250 nan 0.000 0.523 161 G N 1.467 110.323 108.800 0.094 0.000 2.697 161 G HA2 -0.148 3.812 3.960 0.000 0.000 0.686 161 G HA3 -0.148 3.812 3.960 0.000 0.000 0.686 161 G C -1.327 173.637 174.900 0.106 0.000 1.179 161 G CA -0.972 44.188 45.100 0.100 0.000 0.765 161 G HN 0.064 nan 8.290 nan 0.000 0.649 162 D N 0.562 120.974 120.400 0.020 0.000 2.350 162 D HA 0.477 5.117 4.640 0.000 0.000 0.249 162 D C 0.639 177.038 176.300 0.164 0.000 1.119 162 D CA 0.595 54.616 54.000 0.034 0.000 0.886 162 D CB 1.526 42.198 40.800 -0.213 0.000 1.195 162 D HN 0.360 nan 8.370 nan 0.000 0.437 163 T N 1.352 116.037 114.554 0.219 0.000 2.856 163 T HA 0.182 4.532 4.350 0.000 0.000 0.292 163 T C 0.218 174.903 174.700 -0.025 0.000 0.980 163 T CA -0.612 61.636 62.100 0.245 0.000 1.091 163 T CB 0.820 69.850 68.868 0.270 0.000 0.936 163 T HN -0.011 nan 8.240 nan 0.000 0.503 164 V N 6.621 126.257 119.914 -0.464 0.000 2.493 164 V HA 0.187 4.307 4.120 0.000 0.000 0.292 164 V C 0.405 176.316 176.094 -0.304 0.000 1.016 164 V CA 0.583 62.338 62.300 -0.908 0.000 1.097 164 V CB -0.366 30.736 31.823 -1.202 0.000 0.947 164 V HN 0.945 nan 8.190 nan 0.000 0.479 165 E N 3.765 123.853 120.200 -0.186 0.000 2.412 165 E HA 0.677 5.027 4.350 0.000 0.000 0.279 165 E C 0.387 177.046 176.600 0.099 0.000 0.984 165 E CA -0.441 55.983 56.400 0.040 0.000 0.788 165 E CB 1.739 31.537 29.700 0.164 0.000 1.277 165 E HN 0.360 nan 8.360 nan 0.000 0.455 166 A N 1.539 124.396 122.820 0.061 0.000 2.024 166 A HA -0.086 4.234 4.320 0.000 0.000 0.220 166 A C 1.951 179.579 177.584 0.074 0.000 1.164 166 A CA 1.861 53.928 52.037 0.051 0.000 0.643 166 A CB -1.203 17.811 19.000 0.024 0.000 0.806 166 A HN 0.751 nan 8.150 nan 0.000 0.451 167 G N -2.211 106.633 108.800 0.074 0.000 2.586 167 G HA2 -0.087 3.873 3.960 0.000 0.000 0.215 167 G HA3 -0.087 3.873 3.960 0.000 0.000 0.215 167 G C 0.955 175.800 174.900 -0.091 0.000 1.128 167 G CA 0.679 45.764 45.100 -0.026 0.000 0.774 167 G HN 0.482 nan 8.290 nan 0.000 0.543 168 F N 0.416 120.378 119.950 0.019 0.000 2.727 168 F HA 0.330 4.857 4.527 0.000 0.000 0.302 168 F C 1.541 177.360 175.800 0.031 0.000 1.097 168 F CA -0.444 57.590 58.000 0.057 0.000 1.330 168 F CB 0.301 39.390 39.000 0.149 0.000 1.084 168 F HN -0.163 nan 8.300 nan 0.000 0.578 169 R N 1.064 121.648 120.500 0.140 0.000 2.811 169 R HA 0.078 4.418 4.340 0.000 0.000 0.265 169 R C 0.696 177.032 176.300 0.061 0.000 1.026 169 R CA 0.174 56.322 56.100 0.079 0.000 1.142 169 R CB 0.143 30.466 30.300 0.039 0.000 1.027 169 R HN 0.166 nan 8.270 nan 0.000 0.465 170 S N 1.456 117.186 115.700 0.050 0.000 2.652 170 S HA 0.438 4.908 4.470 0.000 0.000 0.270 170 S C -2.363 172.252 174.600 0.026 0.000 1.243 170 S CA -1.412 56.812 58.200 0.040 0.000 0.999 170 S CB 0.933 64.158 63.200 0.041 0.000 0.973 170 S HN 0.274 nan 8.310 nan 0.000 0.544 171 P HA 0.198 nan 4.420 nan 0.000 0.268 171 P C 0.803 178.112 177.300 0.016 0.000 1.204 171 P CA -0.114 62.995 63.100 0.015 0.000 0.768 171 P CB 0.176 31.884 31.700 0.013 0.000 0.842 172 T N 2.549 117.111 114.554 0.013 0.000 2.592 172 T HA -0.322 4.028 4.350 0.000 0.000 0.267 172 T C 1.781 176.490 174.700 0.016 0.000 1.060 172 T CA 2.331 64.439 62.100 0.014 0.000 1.167 172 T CB -0.877 67.998 68.868 0.011 0.000 0.863 172 T HN 0.509 nan 8.240 nan 0.000 0.431 173 A N 0.952 123.780 122.820 0.014 0.000 1.915 173 A HA -0.168 4.152 4.320 0.000 0.000 0.220 173 A C 2.597 180.192 177.584 0.019 0.000 1.198 173 A CA 2.766 54.812 52.037 0.014 0.000 0.647 173 A CB -1.040 17.966 19.000 0.010 0.000 0.825 173 A HN 0.660 nan 8.150 nan 0.000 0.456 174 V N -3.505 116.422 119.914 0.021 0.000 3.644 174 V HA 0.239 4.359 4.120 0.000 0.000 0.267 174 V C 1.039 177.153 176.094 0.034 0.000 1.277 174 V CA 0.442 62.758 62.300 0.027 0.000 1.096 174 V CB -0.890 30.947 31.823 0.024 0.000 0.828 174 V HN 0.465 nan 8.190 nan 0.000 0.446 175 R N 1.481 121.999 120.500 0.030 0.000 2.501 175 R HA 0.279 4.619 4.340 0.000 0.000 0.319 175 R C 1.397 177.719 176.300 0.036 0.000 0.913 175 R CA 1.406 57.525 56.100 0.031 0.000 1.104 175 R CB -0.331 29.984 30.300 0.026 0.000 0.901 175 R HN 0.841 nan 8.270 nan 0.000 0.407 176 G N 3.271 112.095 108.800 0.040 0.000 2.234 176 G HA2 -0.283 3.677 3.960 0.000 0.000 0.235 176 G HA3 -0.283 3.677 3.960 0.000 0.000 0.235 176 G C -0.007 174.934 174.900 0.068 0.000 0.997 176 G CA 0.020 45.148 45.100 0.047 0.000 0.623 176 G HN 0.578 nan 8.290 nan 0.000 0.514 177 K N 1.366 121.808 120.400 0.071 0.000 2.448 177 K HA 0.185 4.505 4.320 0.000 0.000 0.278 177 K C 0.731 177.408 176.600 0.129 0.000 1.009 177 K CA -0.408 55.941 56.287 0.104 0.000 0.995 177 K CB 0.272 32.819 32.500 0.079 0.000 0.917 177 K HN 0.452 nan 8.250 nan 0.000 0.481 178 H N 4.885 124.000 119.070 0.075 0.000 2.757 178 H HA 0.012 4.568 4.556 0.000 0.000 0.370 178 H C -1.645 173.717 175.328 0.058 0.000 1.172 178 H CA -1.285 54.809 56.048 0.077 0.000 1.426 178 H CB 1.106 30.938 29.762 0.116 0.000 1.438 178 H HN 0.445 nan 8.280 nan 0.000 0.612 179 P HA -0.180 nan 4.420 nan 0.000 0.218 179 P C 1.392 178.760 177.300 0.113 0.000 1.148 179 P CA 1.860 64.951 63.100 -0.014 0.000 0.822 179 P CB 0.024 31.663 31.700 -0.103 0.000 0.784 180 S N -1.171 114.753 115.700 0.373 0.000 2.442 180 S HA 0.050 4.521 4.470 0.000 0.000 0.236 180 S C 1.825 176.400 174.600 -0.043 0.000 1.007 180 S CA 1.394 59.690 58.200 0.159 0.000 0.965 180 S CB -1.287 62.033 63.200 0.201 0.000 0.773 180 S HN 0.357 nan 8.310 nan 0.000 0.504 181 G N -0.263 108.555 108.800 0.030 0.000 2.231 181 G HA2 -0.169 3.791 3.960 0.000 0.000 0.206 181 G HA3 -0.169 3.791 3.960 0.000 0.000 0.206 181 G C 0.017 174.895 174.900 -0.037 0.000 0.996 181 G CA -0.267 44.795 45.100 -0.064 0.000 0.645 181 G HN 0.500 nan 8.290 nan 0.000 0.498 182 F N 1.935 121.908 119.950 0.039 0.000 2.459 182 F HA 0.459 4.986 4.527 0.000 0.000 0.346 182 F C 0.930 176.748 175.800 0.030 0.000 1.128 182 F CA -0.374 57.627 58.000 0.001 0.000 1.268 182 F CB 0.662 39.616 39.000 -0.076 0.000 1.161 182 F HN -0.080 nan 8.300 nan 0.000 0.583 183 E N 2.606 122.969 120.200 0.272 0.000 2.266 183 E HA 0.195 4.545 4.350 0.000 0.000 0.277 183 E C -0.575 176.083 176.600 0.096 0.000 1.018 183 E CA -0.359 56.130 56.400 0.148 0.000 0.840 183 E CB 1.340 31.102 29.700 0.104 0.000 1.082 183 E HN 0.582 nan 8.360 nan 0.000 0.395 184 E N 0.660 120.903 120.200 0.072 0.000 2.250 184 E HA 0.479 4.829 4.350 0.000 0.000 0.269 184 E C -0.708 175.891 176.600 -0.003 0.000 1.018 184 E CA -0.857 55.554 56.400 0.019 0.000 0.873 184 E CB 1.808 31.535 29.700 0.045 0.000 1.134 184 E HN 0.077 nan 8.360 nan 0.000 0.403 185 V N 2.103 121.995 119.914 -0.037 0.000 2.569 185 V HA 0.259 4.379 4.120 0.000 0.000 0.301 185 V C -0.399 175.659 176.094 -0.061 0.000 1.044 185 V CA -0.903 61.374 62.300 -0.038 0.000 0.874 185 V CB 1.548 33.343 31.823 -0.046 0.000 1.002 185 V HN 0.538 nan 8.190 nan 0.000 0.424 186 R N 3.257 123.723 120.500 -0.056 0.000 2.351 186 R HA 0.506 4.846 4.340 0.000 0.000 0.318 186 R C -0.959 175.228 176.300 -0.189 0.000 1.055 186 R CA 0.229 56.258 56.100 -0.119 0.000 0.968 186 R CB 0.915 31.173 30.300 -0.070 0.000 0.974 186 R HN 0.539 nan 8.270 nan 0.000 0.439 187 V N 5.853 125.607 119.914 -0.267 0.000 2.495 187 V HA 0.293 4.413 4.120 0.000 0.000 0.298 187 V C 0.065 175.934 176.094 -0.375 0.000 1.031 187 V CA -0.387 61.772 62.300 -0.235 0.000 0.871 187 V CB 1.651 33.400 31.823 -0.123 0.000 0.988 187 V HN 0.943 nan 8.190 nan 0.000 0.432 188 H N 4.728 123.794 119.070 -0.007 0.000 2.788 188 H HA 0.280 4.837 4.556 0.000 0.000 0.262 188 H C 0.429 175.753 175.328 -0.006 0.000 0.968 188 H CA 0.460 56.505 56.048 -0.005 0.000 1.218 188 H CB 0.870 30.631 29.762 -0.003 0.000 1.443 188 H HN 0.774 nan 8.280 nan 0.000 0.478 189 N N -0.798 117.957 118.700 0.092 0.000 2.934 189 N HA 0.064 4.804 4.740 0.000 0.000 0.253 189 N C 0.526 176.048 175.510 0.021 0.000 1.466 189 N CA -0.457 52.623 53.050 0.049 0.000 0.858 189 N CB 2.081 40.600 38.487 0.053 0.000 1.459 189 N HN -0.284 nan 8.380 nan 0.000 0.532 190 V N 0.323 120.243 119.914 0.010 0.000 2.392 190 V HA -0.246 3.874 4.120 0.000 0.000 0.249 190 V C 1.920 178.014 176.094 0.001 0.000 1.059 190 V CA 1.938 64.238 62.300 -0.000 0.000 1.051 190 V CB -0.802 31.020 31.823 -0.002 0.000 0.658 190 V HN 0.717 nan 8.190 nan 0.000 0.455 191 D N 0.211 120.616 120.400 0.009 0.000 2.116 191 D HA -0.196 4.444 4.640 0.000 0.000 0.193 191 D C 1.869 178.174 176.300 0.009 0.000 0.998 191 D CA 1.453 55.458 54.000 0.009 0.000 0.836 191 D CB -0.280 40.528 40.800 0.014 0.000 0.951 191 D HN 0.435 nan 8.370 nan 0.000 0.449 192 D N 0.045 120.455 120.400 0.017 0.000 2.311 192 D HA -0.123 4.517 4.640 0.000 0.000 0.212 192 D C 2.018 178.314 176.300 -0.007 0.000 0.972 192 D CA 0.217 54.225 54.000 0.014 0.000 0.887 192 D CB -0.084 40.732 40.800 0.027 0.000 0.915 192 D HN 0.355 nan 8.370 nan 0.000 0.497 193 L N 0.486 121.700 121.223 -0.014 0.000 2.478 193 L HA -0.002 4.338 4.340 0.000 0.000 0.223 193 L C 0.779 177.635 176.870 -0.022 0.000 1.140 193 L CA 0.426 55.250 54.840 -0.027 0.000 0.842 193 L CB -0.119 41.922 42.059 -0.030 0.000 0.953 193 L HN -0.159 nan 8.230 nan 0.000 0.452 194 E N 0.196 120.388 120.200 -0.012 0.000 2.257 194 E HA 0.270 4.620 4.350 0.000 0.000 0.278 194 E C 0.873 177.468 176.600 -0.008 0.000 1.049 194 E CA 0.535 56.929 56.400 -0.010 0.000 0.876 194 E CB 0.788 30.485 29.700 -0.005 0.000 1.035 194 E HN 0.277 nan 8.360 nan 0.000 0.419 195 G N 2.253 111.047 108.800 -0.009 0.000 2.213 195 G HA2 -0.257 3.703 3.960 0.000 0.000 0.226 195 G HA3 -0.257 3.703 3.960 0.000 0.000 0.226 195 G C 0.266 175.160 174.900 -0.010 0.000 0.992 195 G CA -0.220 44.876 45.100 -0.006 0.000 0.632 195 G HN 0.453 nan 8.290 nan 0.000 0.511 196 V N 2.687 122.589 119.914 -0.019 0.000 2.439 196 V HA 0.340 4.460 4.120 0.000 0.000 0.271 196 V C 0.376 176.452 176.094 -0.030 0.000 1.040 196 V CA -0.257 62.025 62.300 -0.030 0.000 1.002 196 V CB 1.528 33.320 31.823 -0.051 0.000 1.000 196 V HN 0.394 nan 8.190 nan 0.000 0.477 197 D N 4.658 125.049 120.400 -0.016 0.000 2.336 197 D HA 0.116 4.756 4.640 0.000 0.000 0.249 197 D C 1.300 177.594 176.300 -0.010 0.000 1.213 197 D CA 0.216 54.215 54.000 -0.002 0.000 0.870 197 D CB 1.827 42.640 40.800 0.021 0.000 1.076 197 D HN 0.625 nan 8.370 nan 0.000 0.483 198 G N 3.661 112.449 108.800 -0.020 0.000 2.586 198 G HA2 -0.215 3.745 3.960 0.000 0.000 0.215 198 G HA3 -0.215 3.745 3.960 0.000 0.000 0.215 198 G C 0.905 175.844 174.900 0.064 0.000 1.128 198 G CA 0.317 45.393 45.100 -0.040 0.000 0.774 198 G HN 0.523 nan 8.290 nan 0.000 0.543 199 D N -0.463 120.014 120.400 0.129 0.000 2.323 199 D HA 0.004 4.644 4.640 0.000 0.000 0.218 199 D C 2.377 178.887 176.300 0.350 0.000 0.973 199 D CA 0.805 54.941 54.000 0.227 0.000 0.890 199 D CB -0.192 40.673 40.800 0.109 0.000 1.011 199 D HN 0.135 nan 8.370 nan 0.000 0.499 200 T N 1.156 115.847 114.554 0.228 0.000 2.852 200 T HA -0.014 4.336 4.350 0.000 0.000 0.256 200 T C 0.832 175.736 174.700 0.340 0.000 1.038 200 T CA 0.689 62.921 62.100 0.220 0.000 1.141 200 T CB 0.227 69.160 68.868 0.108 0.000 0.869 200 T HN 0.268 nan 8.240 nan 0.000 0.439 201 E N 0.338 120.626 120.200 0.147 0.000 2.288 201 E HA 0.736 5.086 4.350 0.000 0.000 0.268 201 E C -1.101 175.205 176.600 -0.490 0.000 0.885 201 E CA -1.125 55.255 56.400 -0.033 0.000 0.767 201 E CB 2.430 32.114 29.700 -0.028 0.000 1.220 201 E HN 0.163 nan 8.360 nan 0.000 0.427 202 A N 1.583 124.017 122.820 -0.643 0.000 2.282 202 A HA 0.709 5.029 4.320 0.000 0.000 0.324 202 A C -0.681 176.700 177.584 -0.339 0.000 1.119 202 A CA -0.727 50.865 52.037 -0.742 0.000 0.880 202 A CB 1.482 19.959 19.000 -0.871 0.000 1.294 202 A HN 0.354 nan 8.150 nan 0.000 0.493 203 V N 0.139 119.891 119.914 -0.270 0.000 2.823 203 V HA 0.594 4.714 4.120 0.000 0.000 0.312 203 V C -0.166 175.852 176.094 -0.127 0.000 1.072 203 V CA -0.622 61.578 62.300 -0.166 0.000 0.937 203 V CB 1.857 33.595 31.823 -0.142 0.000 1.013 203 V HN 0.887 nan 8.190 nan 0.000 0.430 204 R N 3.435 123.876 120.500 -0.099 0.000 2.409 204 R HA 0.601 4.941 4.340 0.000 0.000 0.313 204 R C -1.112 175.128 176.300 -0.099 0.000 0.953 204 R CA -0.551 55.505 56.100 -0.074 0.000 0.849 204 R CB 1.170 31.445 30.300 -0.042 0.000 1.171 204 R HN 0.687 nan 8.270 nan 0.000 0.458 205 I N 4.119 124.639 120.570 -0.084 0.000 2.379 205 I HA 0.172 4.342 4.170 0.000 0.000 0.290 205 I C 0.837 176.893 176.117 -0.101 0.000 1.063 205 I CA -0.252 60.987 61.300 -0.101 0.000 1.351 205 I CB 1.364 39.330 38.000 -0.058 0.000 1.410 205 I HN 0.715 nan 8.210 nan 0.000 0.505 206 A N 4.861 127.569 122.820 -0.186 0.000 2.616 206 A HA -0.051 4.269 4.320 0.000 0.000 0.234 206 A C 1.545 179.119 177.584 -0.017 0.000 1.024 206 A CA 0.700 52.670 52.037 -0.111 0.000 0.758 206 A CB 0.119 19.059 19.000 -0.100 0.000 0.939 206 A HN 0.947 nan 8.150 nan 0.000 0.510 207 S N 1.871 117.576 115.700 0.010 0.000 2.423 207 S HA -0.154 4.316 4.470 0.000 0.000 0.231 207 S C 1.576 176.195 174.600 0.030 0.000 1.014 207 S CA 1.392 59.603 58.200 0.019 0.000 0.965 207 S CB -0.255 62.958 63.200 0.021 0.000 0.785 207 S HN 0.755 nan 8.310 nan 0.000 0.495 208 K N 0.884 121.313 120.400 0.049 0.000 2.280 208 K HA 0.055 4.375 4.320 0.000 0.000 0.202 208 K C -0.024 176.607 176.600 0.050 0.000 1.047 208 K CA 0.489 56.808 56.287 0.053 0.000 0.942 208 K CB -0.365 32.178 32.500 0.072 0.000 0.739 208 K HN 0.290 nan 8.250 nan 0.000 0.457 209 V N 1.602 121.548 119.914 0.053 0.000 2.585 209 V HA 0.052 4.172 4.120 0.000 0.000 0.296 209 V C 0.993 177.104 176.094 0.028 0.000 1.035 209 V CA -0.255 62.071 62.300 0.044 0.000 1.084 209 V CB 0.865 32.709 31.823 0.035 0.000 0.953 209 V HN 0.279 nan 8.190 nan 0.000 0.483 210 G N 2.764 111.578 108.800 0.024 0.000 2.537 210 G HA2 0.442 4.402 3.960 0.000 0.000 0.273 210 G HA3 0.442 4.402 3.960 0.000 0.000 0.273 210 G C 1.061 175.971 174.900 0.016 0.000 1.189 210 G CA -0.030 45.081 45.100 0.019 0.000 0.881 210 G HN 1.040 nan 8.290 nan 0.000 0.535 211 A N 0.547 123.376 122.820 0.015 0.000 1.958 211 A HA -0.168 4.152 4.320 0.000 0.000 0.221 211 A C 2.332 179.922 177.584 0.010 0.000 1.178 211 A CA 2.111 54.157 52.037 0.014 0.000 0.642 211 A CB -0.481 18.528 19.000 0.014 0.000 0.816 211 A HN 0.730 nan 8.150 nan 0.000 0.453 212 R N -0.251 120.254 120.500 0.009 0.000 2.075 212 R HA -0.167 4.173 4.340 0.000 0.000 0.230 212 R C 2.276 178.579 176.300 0.006 0.000 1.140 212 R CA 2.038 58.142 56.100 0.007 0.000 0.928 212 R CB -0.366 29.938 30.300 0.007 0.000 0.834 212 R HN 0.468 nan 8.270 nan 0.000 0.429 213 K N 0.049 120.455 120.400 0.009 0.000 2.280 213 K HA -0.120 4.200 4.320 0.000 0.000 0.202 213 K C 2.173 178.776 176.600 0.005 0.000 1.047 213 K CA 1.059 57.352 56.287 0.009 0.000 0.942 213 K CB 0.092 32.602 32.500 0.016 0.000 0.739 213 K HN 0.196 nan 8.250 nan 0.000 0.457 214 R N 0.407 120.910 120.500 0.005 0.000 2.061 214 R HA -0.141 4.199 4.340 0.000 0.000 0.230 214 R C 2.239 178.535 176.300 -0.006 0.000 1.140 214 R CA 1.788 57.888 56.100 -0.000 0.000 0.940 214 R CB -0.306 29.996 30.300 0.005 0.000 0.839 214 R HN 0.319 nan 8.270 nan 0.000 0.429 215 E N 0.853 121.051 120.200 -0.004 0.000 2.108 215 E HA -0.295 4.055 4.350 0.000 0.000 0.203 215 E C 2.010 178.603 176.600 -0.011 0.000 1.022 215 E CA 1.711 58.107 56.400 -0.008 0.000 0.823 215 E CB 0.071 29.768 29.700 -0.004 0.000 0.744 215 E HN 0.242 nan 8.360 nan 0.000 0.456 216 R N 0.076 120.571 120.500 -0.008 0.000 2.082 216 R HA -0.151 4.189 4.340 0.000 0.000 0.234 216 R C 2.606 178.898 176.300 -0.014 0.000 1.136 216 R CA 1.918 58.013 56.100 -0.009 0.000 0.935 216 R CB -0.503 29.794 30.300 -0.004 0.000 0.842 216 R HN 0.299 nan 8.270 nan 0.000 0.430 217 I N 0.928 121.490 120.570 -0.014 0.000 2.076 217 I HA -0.306 3.864 4.170 0.000 0.000 0.237 217 I C 2.323 178.422 176.117 -0.030 0.000 1.059 217 I CA 1.549 62.837 61.300 -0.021 0.000 1.317 217 I CB -0.517 37.470 38.000 -0.022 0.000 1.037 217 I HN 0.272 nan 8.210 nan 0.000 0.398 218 E N 0.589 120.771 120.200 -0.030 0.000 2.136 218 E HA -0.338 4.012 4.350 0.000 0.000 0.208 218 E C 2.024 178.600 176.600 -0.040 0.000 1.035 218 E CA 2.339 58.716 56.400 -0.038 0.000 0.838 218 E CB -0.196 29.483 29.700 -0.034 0.000 0.748 218 E HN 0.687 nan 8.360 nan 0.000 0.459 219 E N 0.625 120.806 120.200 -0.032 0.000 2.028 219 E HA -0.215 4.135 4.350 0.000 0.000 0.190 219 E C 2.061 178.643 176.600 -0.030 0.000 0.984 219 E CA 1.202 57.583 56.400 -0.031 0.000 0.800 219 E CB -0.246 29.439 29.700 -0.025 0.000 0.758 219 E HN 0.062 nan 8.360 nan 0.000 0.448 220 E N 1.186 121.370 120.200 -0.026 0.000 2.171 220 E HA -0.207 4.143 4.350 0.000 0.000 0.197 220 E C 1.923 178.504 176.600 -0.032 0.000 0.997 220 E CA 1.684 58.069 56.400 -0.025 0.000 0.810 220 E CB -0.336 29.351 29.700 -0.021 0.000 0.738 220 E HN 0.437 nan 8.360 nan 0.000 0.467 221 A N 0.629 123.425 122.820 -0.039 0.000 1.898 221 A HA -0.236 4.084 4.320 0.000 0.000 0.216 221 A C 2.192 179.744 177.584 -0.054 0.000 1.181 221 A CA 1.754 53.760 52.037 -0.052 0.000 0.620 221 A CB -0.708 18.254 19.000 -0.063 0.000 0.819 221 A HN 0.477 nan 8.150 nan 0.000 0.442 222 E N 0.025 120.195 120.200 -0.050 0.000 2.077 222 E HA -0.231 4.119 4.350 0.000 0.000 0.193 222 E C 1.195 177.773 176.600 -0.036 0.000 0.989 222 E CA 1.376 57.748 56.400 -0.047 0.000 0.800 222 E CB -0.282 29.392 29.700 -0.044 0.000 0.746 222 E HN 0.583 nan 8.360 nan 0.000 0.452 223 D N -0.021 120.361 120.400 -0.031 0.000 2.263 223 D HA -0.127 4.513 4.640 0.000 0.000 0.208 223 D C 1.303 177.589 176.300 -0.023 0.000 0.971 223 D CA 1.082 55.068 54.000 -0.024 0.000 0.867 223 D CB 0.128 40.916 40.800 -0.020 0.000 0.929 223 D HN 0.304 nan 8.370 nan 0.000 0.492 224 A N -0.120 122.683 122.820 -0.028 0.000 2.275 224 A HA 0.411 4.731 4.320 0.000 0.000 0.212 224 A C 1.708 179.274 177.584 -0.029 0.000 1.201 224 A CA 0.819 52.840 52.037 -0.027 0.000 0.843 224 A CB 0.108 19.089 19.000 -0.031 0.000 0.873 224 A HN 0.210 nan 8.150 nan 0.000 0.492 225 G N -0.602 108.179 108.800 -0.031 0.000 2.148 225 G HA2 -0.233 3.727 3.960 0.000 0.000 0.254 225 G HA3 -0.233 3.727 3.960 0.000 0.000 0.254 225 G C 0.109 174.980 174.900 -0.049 0.000 0.981 225 G CA 0.425 45.508 45.100 -0.027 0.000 0.670 225 G HN 0.499 nan 8.290 nan 0.000 0.528 226 I N 0.303 120.827 120.570 -0.076 0.000 2.440 226 I HA 0.441 4.611 4.170 0.000 0.000 0.294 226 I C 0.903 176.928 176.117 -0.152 0.000 0.995 226 I CA -0.917 60.304 61.300 -0.133 0.000 1.306 226 I CB 1.372 39.294 38.000 -0.130 0.000 1.407 226 I HN 0.175 nan 8.210 nan 0.000 0.501 227 R N 4.529 124.883 120.500 -0.245 0.000 2.486 227 R HA 0.619 4.959 4.340 0.000 0.000 0.286 227 R C -1.586 174.582 176.300 -0.221 0.000 0.999 227 R CA -0.488 55.483 56.100 -0.216 0.000 0.993 227 R CB 1.704 31.853 30.300 -0.251 0.000 1.084 227 R HN 0.462 nan 8.270 nan 0.000 0.487 228 V N 6.622 126.449 119.914 -0.145 0.000 2.334 228 V HA 0.144 4.264 4.120 0.000 0.000 0.281 228 V C 1.173 177.214 176.094 -0.088 0.000 1.016 228 V CA -0.450 61.779 62.300 -0.119 0.000 0.832 228 V CB 1.583 33.357 31.823 -0.082 0.000 0.999 228 V HN 0.865 nan 8.190 nan 0.000 0.439 229 L N 3.953 125.115 121.223 -0.102 0.000 2.127 229 L HA -0.064 4.276 4.340 0.000 0.000 0.211 229 L C 1.183 178.067 176.870 0.024 0.000 1.089 229 L CA 1.105 55.912 54.840 -0.055 0.000 0.757 229 L CB -0.203 41.807 42.059 -0.080 0.000 0.899 229 L HN 0.834 nan 8.230 nan 0.000 0.434 230 N N 0.035 118.747 118.700 0.020 0.000 2.898 230 N HA 0.272 5.012 4.740 0.000 0.000 0.245 230 N C -2.823 172.724 175.510 0.061 0.000 1.185 230 N CA -1.451 51.633 53.050 0.058 0.000 0.879 230 N CB 0.436 38.946 38.487 0.039 0.000 1.157 230 N HN 0.047 nan 8.380 nan 0.000 0.503 231 P HA 0.228 nan 4.420 nan 0.000 0.282 231 P C -0.339 177.040 177.300 0.132 0.000 1.259 231 P CA -0.095 63.034 63.100 0.048 0.000 0.826 231 P CB 1.232 32.904 31.700 -0.046 0.000 1.064 232 T N 1.983 116.569 114.554 0.052 0.000 2.869 232 T HA 0.230 4.580 4.350 0.000 0.000 0.295 232 T C -0.461 174.275 174.700 0.060 0.000 0.987 232 T CA 0.472 62.636 62.100 0.107 0.000 1.109 232 T CB -0.219 68.674 68.868 0.043 0.000 0.932 232 T HN 0.178 nan 8.240 nan 0.000 0.518 233 Y N 2.325 122.625 120.300 -0.001 0.000 2.353 233 Y HA 0.484 5.034 4.550 0.000 0.000 0.340 233 Y C 0.263 176.163 175.900 0.000 0.000 0.972 233 Y CA -0.725 57.376 58.100 0.001 0.000 1.157 233 Y CB 0.665 39.127 38.460 0.003 0.000 1.157 233 Y HN 0.310 nan 8.280 nan 0.000 0.495 234 V N 2.718 122.654 119.914 0.037 0.000 3.096 234 V HA 0.472 4.592 4.120 0.000 0.000 0.319 234 V C -0.669 175.444 176.094 0.031 0.000 1.103 234 V CA -1.319 61.000 62.300 0.031 0.000 1.016 234 V CB 2.073 33.894 31.823 -0.003 0.000 1.090 234 V HN 0.487 nan 8.190 nan 0.000 0.449 235 E N 1.049 121.265 120.200 0.027 0.000 2.146 235 E HA 0.630 4.980 4.350 0.000 0.000 0.282 235 E C -0.699 175.906 176.600 0.010 0.000 0.989 235 E CA -0.166 56.248 56.400 0.024 0.000 0.799 235 E CB 1.464 31.178 29.700 0.024 0.000 1.088 235 E HN 0.403 nan 8.360 nan 0.000 0.397 236 V N 0.000 119.918 119.914 0.007 0.000 2.409 236 V HA 0.000 4.120 4.120 0.000 0.000 0.244 236 V CA 0.000 62.300 62.300 0.000 0.000 1.235 236 V CB 0.000 31.817 31.823 -0.009 0.000 1.184 236 V HN 0.000 nan 8.190 nan 0.000 0.556