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 3cme_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 0.011 0.000 0.612 96 E N 0.804 121.018 120.200 0.022 0.000 2.446 96 E HA 0.706 5.056 4.350 0.000 0.000 0.276 96 E C -1.479 175.147 176.600 0.045 0.000 0.969 96 E CA -1.153 55.266 56.400 0.032 0.000 0.800 96 E CB 1.220 30.938 29.700 0.030 0.000 1.341 96 E HN 0.092 nan 8.360 nan 0.000 0.460 97 L N 1.333 122.597 121.223 0.068 0.000 2.312 97 L HA 0.395 4.735 4.340 0.000 0.000 0.281 97 L C -0.249 176.698 176.870 0.127 0.000 1.070 97 L CA -0.292 54.616 54.840 0.113 0.000 0.805 97 L CB 1.160 43.312 42.059 0.155 0.000 1.174 97 L HN 0.534 nan 8.230 nan 0.000 0.434 98 Q N 2.257 122.105 119.800 0.080 0.000 2.289 98 Q HA 0.551 4.891 4.340 0.000 0.000 0.270 98 Q C -1.024 174.841 176.000 -0.225 0.000 1.038 98 Q CA -0.779 55.010 55.803 -0.024 0.000 0.812 98 Q CB 2.612 31.332 28.738 -0.030 0.000 1.300 98 Q HN 0.738 nan 8.270 nan 0.000 0.427 99 A N 2.673 125.174 122.820 -0.533 0.000 2.401 99 A HA 0.395 4.715 4.320 0.000 0.000 0.259 99 A C -0.120 177.229 177.584 -0.392 0.000 1.103 99 A CA -0.258 51.259 52.037 -0.866 0.000 0.789 99 A CB 0.321 18.571 19.000 -1.250 0.000 1.035 99 A HN 0.670 nan 8.150 nan 0.000 0.491 100 R N 1.309 121.629 120.500 -0.300 0.000 2.641 100 R HA 0.486 4.826 4.340 0.000 0.000 0.269 100 R C 0.939 177.149 176.300 -0.150 0.000 1.074 100 R CA 0.856 56.855 56.100 -0.168 0.000 1.133 100 R CB 0.306 30.536 30.300 -0.116 0.000 1.029 100 R HN 1.581 nan 8.270 nan 0.000 0.488 101 G N 0.825 109.561 108.800 -0.107 0.000 2.725 101 G HA2 -0.245 3.715 3.960 0.000 0.000 0.220 101 G HA3 -0.245 3.715 3.960 0.000 0.000 0.220 101 G C -0.629 174.218 174.900 -0.088 0.000 1.357 101 G CA -0.920 44.124 45.100 -0.093 0.000 0.866 101 G HN 0.462 nan 8.290 nan 0.000 0.548 102 L N 0.843 122.019 121.223 -0.077 0.000 2.334 102 L HA 0.350 4.690 4.340 0.000 0.000 0.286 102 L C 1.643 178.475 176.870 -0.063 0.000 1.108 102 L CA -0.166 54.640 54.840 -0.056 0.000 0.875 102 L CB 0.572 42.609 42.059 -0.037 0.000 1.246 102 L HN 0.668 nan 8.230 nan 0.000 0.439 103 T N -0.190 114.330 114.554 -0.057 0.000 3.014 103 T HA -0.031 4.319 4.350 0.000 0.000 0.263 103 T C 1.482 176.181 174.700 -0.003 0.000 1.078 103 T CA 0.855 62.927 62.100 -0.046 0.000 1.135 103 T CB 0.143 68.978 68.868 -0.055 0.000 0.895 103 T HN 0.491 nan 8.240 nan 0.000 0.480 104 E N 1.220 121.425 120.200 0.009 0.000 2.442 104 E HA 0.105 4.455 4.350 0.000 0.000 0.195 104 E C 0.794 177.432 176.600 0.062 0.000 1.030 104 E CA 0.075 56.495 56.400 0.033 0.000 0.869 104 E CB -0.052 29.661 29.700 0.021 0.000 0.857 104 E HN 0.424 nan 8.360 nan 0.000 0.505 105 K N 1.906 122.352 120.400 0.076 0.000 2.472 105 K HA 0.016 4.336 4.320 0.000 0.000 0.280 105 K C -0.576 176.190 176.600 0.276 0.000 1.028 105 K CA 0.579 56.953 56.287 0.144 0.000 1.045 105 K CB 0.352 32.942 32.500 0.151 0.000 0.902 105 K HN -0.192 nan 8.250 nan 0.000 0.478 106 T N 7.099 121.733 114.554 0.133 0.000 2.823 106 T HA 0.375 4.725 4.350 0.000 0.000 0.279 106 T C -2.338 172.161 174.700 -0.334 0.000 0.998 106 T CA -1.354 60.718 62.100 -0.047 0.000 0.994 106 T CB 1.614 70.444 68.868 -0.063 0.000 0.960 106 T HN 0.577 nan 8.240 nan 0.000 0.448 107 P HA 0.272 nan 4.420 nan 0.000 0.274 107 P C -1.302 175.766 177.300 -0.386 0.000 1.256 107 P CA -0.507 62.061 63.100 -0.886 0.000 0.795 107 P CB 0.694 31.576 31.700 -1.363 0.000 1.038 108 D N 0.829 121.082 120.400 -0.244 0.000 2.344 108 D HA 0.427 5.067 4.640 0.000 0.000 0.239 108 D C -0.306 175.921 176.300 -0.121 0.000 1.064 108 D CA -0.423 53.491 54.000 -0.143 0.000 0.829 108 D CB 1.220 41.968 40.800 -0.087 0.000 1.129 108 D HN 0.235 nan 8.370 nan 0.000 0.506 109 L N 0.984 122.145 121.223 -0.103 0.000 2.342 109 L HA 0.399 4.739 4.340 0.000 0.000 0.271 109 L C 0.949 177.788 176.870 -0.051 0.000 1.008 109 L CA -1.135 53.659 54.840 -0.076 0.000 0.818 109 L CB 1.874 43.887 42.059 -0.077 0.000 1.296 109 L HN 0.451 nan 8.230 nan 0.000 0.427 110 S N -0.702 114.976 115.700 -0.038 0.000 2.576 110 S HA 0.023 4.493 4.470 0.000 0.000 0.272 110 S C 0.575 175.159 174.600 -0.027 0.000 1.352 110 S CA -0.576 57.607 58.200 -0.028 0.000 1.021 110 S CB 0.774 63.961 63.200 -0.020 0.000 0.887 110 S HN 0.637 nan 8.310 nan 0.000 0.542 111 D N 1.156 121.542 120.400 -0.023 0.000 2.116 111 D HA -0.173 4.467 4.640 0.000 0.000 0.193 111 D C 1.743 178.033 176.300 -0.018 0.000 0.998 111 D CA 1.894 55.882 54.000 -0.021 0.000 0.836 111 D CB -0.485 40.305 40.800 -0.016 0.000 0.951 111 D HN 0.818 nan 8.370 nan 0.000 0.449 112 E N 1.251 121.442 120.200 -0.015 0.000 2.048 112 E HA -0.205 4.145 4.350 0.000 0.000 0.202 112 E C 1.473 178.066 176.600 -0.011 0.000 1.021 112 E CA 1.775 58.169 56.400 -0.011 0.000 0.825 112 E CB -0.300 29.395 29.700 -0.009 0.000 0.756 112 E HN 0.109 nan 8.360 nan 0.000 0.454 113 D N -0.501 119.891 120.400 -0.014 0.000 2.149 113 D HA -0.125 4.515 4.640 0.000 0.000 0.198 113 D C 1.726 178.016 176.300 -0.017 0.000 0.990 113 D CA 1.717 55.709 54.000 -0.014 0.000 0.839 113 D CB -0.454 40.335 40.800 -0.019 0.000 0.948 113 D HN 0.354 nan 8.370 nan 0.000 0.460 114 A N 0.330 123.135 122.820 -0.024 0.000 1.969 114 A HA -0.164 4.156 4.320 0.000 0.000 0.218 114 A C 2.099 179.672 177.584 -0.018 0.000 1.169 114 A CA 1.486 53.506 52.037 -0.028 0.000 0.635 114 A CB -0.384 18.595 19.000 -0.035 0.000 0.810 114 A HN 0.155 nan 8.150 nan 0.000 0.445 115 R N -0.199 120.294 120.500 -0.012 0.000 2.051 115 R HA 0.037 4.377 4.340 0.000 0.000 0.225 115 R C 1.953 178.255 176.300 0.003 0.000 1.155 115 R CA 1.272 57.369 56.100 -0.005 0.000 0.945 115 R CB -0.507 29.791 30.300 -0.005 0.000 0.840 115 R HN 0.426 nan 8.270 nan 0.000 0.432 116 L N 1.230 122.454 121.223 0.003 0.000 2.051 116 L HA -0.246 4.094 4.340 0.000 0.000 0.214 116 L C 2.615 179.496 176.870 0.018 0.000 1.076 116 L CA 0.997 55.842 54.840 0.009 0.000 0.758 116 L CB -0.707 41.355 42.059 0.005 0.000 0.890 116 L HN 0.331 nan 8.230 nan 0.000 0.433 117 L N -0.312 120.919 121.223 0.013 0.000 1.970 117 L HA -0.210 4.130 4.340 0.000 0.000 0.212 117 L C 2.513 179.408 176.870 0.041 0.000 1.071 117 L CA 2.287 57.141 54.840 0.023 0.000 0.751 117 L CB -1.002 41.061 42.059 0.006 0.000 0.889 117 L HN 0.111 nan 8.230 nan 0.000 0.432 118 T N -0.572 113.995 114.554 0.021 0.000 2.653 118 T HA -0.339 4.011 4.350 0.000 0.000 0.268 118 T C 1.761 176.510 174.700 0.081 0.000 1.035 118 T CA 1.987 64.108 62.100 0.035 0.000 1.154 118 T CB -0.264 68.609 68.868 0.008 0.000 0.862 118 T HN 0.519 nan 8.240 nan 0.000 0.441 119 Q N 0.654 120.485 119.800 0.051 0.000 2.014 119 Q HA -0.236 4.104 4.340 0.000 0.000 0.207 119 Q C 2.461 178.497 176.000 0.060 0.000 0.993 119 Q CA 1.886 57.717 55.803 0.046 0.000 0.850 119 Q CB -0.158 28.596 28.738 0.025 0.000 0.916 119 Q HN 0.419 nan 8.270 nan 0.000 0.417 120 R N -0.311 120.225 120.500 0.060 0.000 2.154 120 R HA -0.278 4.062 4.340 0.000 0.000 0.236 120 R C 2.523 178.868 176.300 0.076 0.000 1.121 120 R CA 2.162 58.298 56.100 0.062 0.000 0.915 120 R CB -0.900 29.438 30.300 0.063 0.000 0.856 120 R HN 0.564 nan 8.270 nan 0.000 0.431 121 H N 0.196 119.271 119.070 0.008 0.000 2.518 121 H HA -0.140 4.416 4.556 0.000 0.000 0.294 121 H C 1.865 177.197 175.328 0.007 0.000 1.083 121 H CA 1.845 57.897 56.048 0.006 0.000 1.264 121 H CB 0.016 29.780 29.762 0.004 0.000 1.370 121 H HN 0.283 nan 8.280 nan 0.000 0.560 122 R N 0.144 120.679 120.500 0.059 0.000 2.175 122 R HA 0.019 4.359 4.340 0.000 0.000 0.202 122 R C 1.970 178.250 176.300 -0.033 0.000 1.018 122 R CA 0.790 56.894 56.100 0.006 0.000 1.029 122 R CB 0.366 30.711 30.300 0.074 0.000 0.959 122 R HN 0.186 nan 8.270 nan 0.000 0.480 123 V N 0.742 120.650 119.914 -0.009 0.000 2.788 123 V HA 0.126 4.246 4.120 0.000 0.000 0.251 123 V C 1.504 177.594 176.094 -0.006 0.000 1.068 123 V CA 0.913 63.210 62.300 -0.004 0.000 1.090 123 V CB -0.665 31.165 31.823 0.011 0.000 0.710 123 V HN 0.656 nan 8.190 nan 0.000 0.467 124 G N 1.732 110.521 108.800 -0.019 0.000 2.578 124 G HA2 -0.297 3.663 3.960 0.000 0.000 0.284 124 G HA3 -0.297 3.663 3.960 0.000 0.000 0.284 124 G C -0.075 174.855 174.900 0.049 0.000 1.283 124 G CA 0.779 45.870 45.100 -0.014 0.000 0.944 124 G HN 0.888 nan 8.290 nan 0.000 0.558 125 K N -1.249 119.178 120.400 0.044 0.000 2.615 125 K HA 0.628 4.948 4.320 0.000 0.000 0.291 125 K C -3.146 173.413 176.600 -0.068 0.000 1.017 125 K CA -1.285 55.060 56.287 0.096 0.000 0.882 125 K CB 1.436 34.073 32.500 0.229 0.000 1.522 125 K HN 0.636 nan 8.250 nan 0.000 0.412 126 P HA 0.110 nan 4.420 nan 0.000 0.277 126 P C 0.124 177.095 177.300 -0.549 0.000 1.240 126 P CA -0.322 62.428 63.100 -0.583 0.000 0.798 126 P CB 1.047 32.156 31.700 -0.986 0.000 0.979 127 Q N 0.284 119.886 119.800 -0.331 0.000 2.133 127 Q HA -0.172 4.168 4.340 0.000 0.000 0.208 127 Q C 0.077 176.051 176.000 -0.044 0.000 0.991 127 Q CA 1.250 56.965 55.803 -0.146 0.000 0.867 127 Q CB -0.453 28.227 28.738 -0.097 0.000 0.911 127 Q HN 0.524 nan 8.270 nan 0.000 0.417 128 F N 0.393 120.260 119.950 -0.137 0.000 3.074 128 F HA -0.213 4.314 4.527 0.000 0.000 0.287 128 F C -0.127 175.768 175.800 0.158 0.000 0.932 128 F CA -0.286 57.602 58.000 -0.186 0.000 0.995 128 F CB -1.506 37.230 39.000 -0.440 0.000 0.966 128 F HN 0.115 nan 8.300 nan 0.000 0.721 129 N N 1.045 119.922 118.700 0.295 0.000 2.509 129 N HA 0.285 5.025 4.740 0.000 0.000 0.287 129 N C 0.354 176.074 175.510 0.350 0.000 1.121 129 N CA -0.711 52.462 53.050 0.205 0.000 0.977 129 N CB 0.841 39.217 38.487 -0.184 0.000 1.167 129 N HN 0.286 nan 8.380 nan 0.000 0.476 130 R N 1.242 121.844 120.500 0.170 0.000 2.583 130 R HA -0.091 4.249 4.340 0.000 0.000 0.274 130 R C 0.378 176.744 176.300 0.111 0.000 0.998 130 R CA -0.079 56.003 56.100 -0.031 0.000 1.081 130 R CB 0.359 30.606 30.300 -0.088 0.000 0.940 130 R HN 0.578 nan 8.270 nan 0.000 0.413 131 Q N 3.821 123.609 119.800 -0.020 0.000 2.304 131 Q HA -0.171 4.169 4.340 0.000 0.000 0.315 131 Q C -0.709 175.338 176.000 0.078 0.000 1.075 131 Q CA 0.367 56.213 55.803 0.070 0.000 0.988 131 Q CB 0.494 29.227 28.738 -0.009 0.000 1.146 131 Q HN 0.702 nan 8.270 nan 0.000 0.383 132 D N 1.057 121.537 120.400 0.132 0.000 3.012 132 D HA -0.247 4.393 4.640 0.000 0.000 0.222 132 D C 0.881 177.082 176.300 -0.166 0.000 1.167 132 D CA 1.481 55.413 54.000 -0.113 0.000 0.854 132 D CB -1.372 39.337 40.800 -0.152 0.000 1.107 132 D HN 0.966 nan 8.370 nan 0.000 0.421 133 H N -0.053 119.060 119.070 0.071 0.000 2.489 133 H HA -0.141 4.415 4.556 0.000 0.000 0.293 133 H C 1.668 177.022 175.328 0.044 0.000 1.066 133 H CA 1.879 57.951 56.048 0.039 0.000 1.305 133 H CB -0.622 29.185 29.762 0.075 0.000 1.386 133 H HN 0.655 nan 8.280 nan 0.000 0.551 134 H N 0.000 118.497 119.070 -0.955 0.000 2.548 134 H HA 0.252 4.808 4.556 0.000 0.000 0.265 134 H C 1.476 176.652 175.328 -0.253 0.000 0.969 134 H CA 0.093 55.763 56.048 -0.630 0.000 1.155 134 H CB 0.179 29.570 29.762 -0.618 0.000 1.394 134 H HN 0.256 nan 8.280 nan 0.000 0.570 135 K N -0.433 119.591 120.400 -0.626 0.000 2.354 135 K HA 0.148 4.468 4.320 0.000 0.000 0.194 135 K C -0.084 176.393 176.600 -0.205 0.000 1.045 135 K CA 0.086 56.132 56.287 -0.402 0.000 1.026 135 K CB 0.654 32.893 32.500 -0.435 0.000 0.866 135 K HN -0.040 nan 8.250 nan 0.000 0.530 136 K N 0.894 121.194 120.400 -0.167 0.000 2.507 136 K HA 0.217 4.537 4.320 0.000 0.000 0.251 136 K C -0.117 176.454 176.600 -0.049 0.000 0.943 136 K CA -0.268 55.965 56.287 -0.090 0.000 0.794 136 K CB 1.436 33.889 32.500 -0.079 0.000 1.188 136 K HN -0.254 nan 8.250 nan 0.000 0.428 137 K N 1.595 121.978 120.400 -0.028 0.000 2.211 137 K HA -0.131 4.189 4.320 0.000 0.000 0.203 137 K C 1.181 177.783 176.600 0.004 0.000 1.050 137 K CA 1.328 57.614 56.287 -0.003 0.000 0.945 137 K CB 0.123 32.622 32.500 -0.002 0.000 0.732 137 K HN 0.486 nan 8.250 nan 0.000 0.451 138 R N 0.109 120.604 120.500 -0.008 0.000 2.323 138 R HA 0.053 4.393 4.340 0.000 0.000 0.198 138 R C -0.010 176.289 176.300 -0.002 0.000 0.988 138 R CA 0.234 56.331 56.100 -0.005 0.000 1.041 138 R CB 0.047 30.340 30.300 -0.013 0.000 0.926 138 R HN -0.179 nan 8.270 nan 0.000 0.476 139 V N 2.110 122.025 119.914 0.002 0.000 2.398 139 V HA 0.273 4.393 4.120 0.000 0.000 0.286 139 V C 0.118 176.249 176.094 0.062 0.000 1.026 139 V CA -0.782 61.526 62.300 0.014 0.000 0.868 139 V CB 1.526 33.346 31.823 -0.006 0.000 0.982 139 V HN 0.446 nan 8.190 nan 0.000 0.443 140 S N 2.544 118.278 115.700 0.056 0.000 2.687 140 S HA 0.252 4.722 4.470 0.000 0.000 0.283 140 S C 1.112 175.759 174.600 0.078 0.000 1.170 140 S CA 0.105 58.349 58.200 0.072 0.000 1.008 140 S CB 1.533 64.754 63.200 0.035 0.000 1.026 140 S HN 0.645 nan 8.310 nan 0.000 0.541 141 T N 1.127 115.692 114.554 0.017 0.000 2.881 141 T HA -0.020 4.330 4.350 0.000 0.000 0.270 141 T C 1.069 175.746 174.700 -0.038 0.000 1.068 141 T CA 1.344 63.357 62.100 -0.145 0.000 1.131 141 T CB -0.637 68.118 68.868 -0.189 0.000 0.871 141 T HN 0.769 nan 8.240 nan 0.000 0.479 142 S N 1.383 117.091 115.700 0.013 0.000 2.593 142 S HA -0.042 4.428 4.470 0.000 0.000 0.300 142 S C -0.218 174.435 174.600 0.089 0.000 1.267 142 S CA -0.581 57.653 58.200 0.057 0.000 1.065 142 S CB -0.094 63.129 63.200 0.037 0.000 0.807 142 S HN 0.504 nan 8.310 nan 0.000 0.499 143 W N 6.922 128.216 121.300 -0.011 0.000 2.308 143 W HA 0.270 4.930 4.660 0.000 0.000 0.324 143 W C -0.366 176.155 176.519 0.003 0.000 1.387 143 W CA -0.464 56.883 57.345 0.004 0.000 1.250 143 W CB 0.376 29.834 29.460 -0.002 0.000 1.257 143 W HN 0.592 nan 8.180 nan 0.000 0.554 144 R N 4.913 124.827 120.500 -0.976 0.000 2.686 144 R HA 0.197 4.537 4.340 0.000 0.000 0.283 144 R C -0.599 175.071 176.300 -1.049 0.000 0.978 144 R CA -1.183 54.486 56.100 -0.718 0.000 0.897 144 R CB 2.028 32.111 30.300 -0.362 0.000 1.192 144 R HN 0.530 nan 8.270 nan 0.000 0.457 145 K N 4.126 124.240 120.400 -0.478 0.000 2.416 145 K HA 0.112 4.432 4.320 0.000 0.000 0.283 145 K C -1.888 174.578 176.600 -0.222 0.000 1.037 145 K CA -1.029 55.126 56.287 -0.220 0.000 0.995 145 K CB 0.462 32.977 32.500 0.025 0.000 0.938 145 K HN 0.209 nan 8.250 nan 0.000 0.475 146 P HA 0.015 nan 4.420 nan 0.000 0.265 146 P C -0.632 176.642 177.300 -0.043 0.000 1.222 146 P CA 0.044 63.076 63.100 -0.114 0.000 0.767 146 P CB 0.851 32.524 31.700 -0.044 0.000 0.801 147 R N 2.135 122.605 120.500 -0.051 0.000 2.308 147 R HA 0.128 4.468 4.340 0.000 0.000 0.202 147 R C 1.297 177.588 176.300 -0.015 0.000 0.898 147 R CA -0.026 56.060 56.100 -0.024 0.000 1.046 147 R CB 0.035 30.316 30.300 -0.031 0.000 1.026 147 R HN 0.514 nan 8.270 nan 0.000 0.512 148 G N 1.918 110.706 108.800 -0.020 0.000 2.265 148 G HA2 -0.098 3.862 3.960 0.000 0.000 0.240 148 G HA3 -0.098 3.862 3.960 0.000 0.000 0.240 148 G C 0.805 175.704 174.900 -0.001 0.000 1.270 148 G CA -0.261 44.831 45.100 -0.013 0.000 0.901 148 G HN 0.108 nan 8.290 nan 0.000 0.507 149 Q N 1.600 121.400 119.800 -0.000 0.000 2.181 149 Q HA -0.096 4.244 4.340 0.000 0.000 0.205 149 Q C 2.232 178.237 176.000 0.008 0.000 0.980 149 Q CA 1.182 56.988 55.803 0.005 0.000 0.862 149 Q CB -0.041 28.699 28.738 0.003 0.000 0.905 149 Q HN 0.730 nan 8.270 nan 0.000 0.429 150 L N -0.037 121.189 121.223 0.005 0.000 2.693 150 L HA 0.198 4.538 4.340 0.000 0.000 0.235 150 L C 0.836 177.711 176.870 0.009 0.000 1.127 150 L CA -0.396 54.448 54.840 0.007 0.000 0.914 150 L CB 0.427 42.488 42.059 0.003 0.000 1.193 150 L HN -0.131 nan 8.230 nan 0.000 0.502 151 S N 0.834 116.539 115.700 0.008 0.000 2.626 151 S HA -0.052 4.418 4.470 0.000 0.000 0.303 151 S C 1.475 176.089 174.600 0.024 0.000 1.256 151 S CA -0.204 58.003 58.200 0.012 0.000 1.069 151 S CB 0.464 63.669 63.200 0.009 0.000 0.807 151 S HN 0.161 nan 8.310 nan 0.000 0.500 152 K N 4.050 124.466 120.400 0.026 0.000 2.097 152 K HA -0.112 4.208 4.320 0.000 0.000 0.205 152 K C 2.105 178.734 176.600 0.049 0.000 1.050 152 K CA 1.426 57.733 56.287 0.033 0.000 0.938 152 K CB -0.544 31.974 32.500 0.032 0.000 0.718 152 K HN 0.835 nan 8.250 nan 0.000 0.442 153 Q N 0.996 120.830 119.800 0.057 0.000 2.079 153 Q HA -0.123 4.217 4.340 0.000 0.000 0.200 153 Q C 2.292 178.351 176.000 0.098 0.000 0.974 153 Q CA 1.191 57.046 55.803 0.087 0.000 0.840 153 Q CB 0.048 28.848 28.738 0.104 0.000 0.898 153 Q HN 0.219 nan 8.270 nan 0.000 0.430 154 R N 0.179 120.725 120.500 0.075 0.000 2.096 154 R HA -0.122 4.218 4.340 0.000 0.000 0.235 154 R C 1.885 178.228 176.300 0.071 0.000 1.127 154 R CA 1.524 57.671 56.100 0.078 0.000 0.968 154 R CB -0.038 30.292 30.300 0.050 0.000 0.861 154 R HN 0.177 nan 8.270 nan 0.000 0.440 155 R N -0.540 119.994 120.500 0.056 0.000 2.316 155 R HA 0.060 4.400 4.340 0.000 0.000 0.202 155 R C 0.622 176.955 176.300 0.055 0.000 1.029 155 R CA 0.602 56.731 56.100 0.048 0.000 1.018 155 R CB 0.197 30.519 30.300 0.036 0.000 0.888 155 R HN 0.518 nan 8.270 nan 0.000 0.471 156 G N 1.709 110.549 108.800 0.068 0.000 2.326 156 G HA2 -0.253 3.707 3.960 0.000 0.000 0.286 156 G HA3 -0.253 3.707 3.960 0.000 0.000 0.286 156 G C -0.083 174.850 174.900 0.056 0.000 1.096 156 G CA -0.378 44.765 45.100 0.071 0.000 1.003 156 G HN 0.230 nan 8.290 nan 0.000 0.503 157 I N 0.314 120.914 120.570 0.051 0.000 2.365 157 I HA 0.207 4.377 4.170 0.000 0.000 0.291 157 I C 1.101 177.242 176.117 0.039 0.000 1.004 157 I CA -0.657 60.667 61.300 0.040 0.000 1.311 157 I CB 1.256 39.277 38.000 0.034 0.000 1.401 157 I HN 0.209 nan 8.210 nan 0.000 0.491 158 K N 5.099 125.518 120.400 0.032 0.000 2.472 158 K HA 0.152 4.472 4.320 0.000 0.000 0.280 158 K C 0.850 177.462 176.600 0.021 0.000 1.028 158 K CA 1.110 57.413 56.287 0.026 0.000 1.045 158 K CB 0.261 32.773 32.500 0.021 0.000 0.902 158 K HN 0.951 nan 8.250 nan 0.000 0.478 159 G N 4.107 112.918 108.800 0.017 0.000 2.352 159 G HA2 -0.169 3.791 3.960 0.000 0.000 0.204 159 G HA3 -0.169 3.791 3.960 0.000 0.000 0.204 159 G C 0.458 175.369 174.900 0.018 0.000 1.004 159 G CA -0.346 44.760 45.100 0.011 0.000 0.648 159 G HN 0.573 nan 8.290 nan 0.000 0.491 160 K N 1.808 122.229 120.400 0.034 0.000 2.504 160 K HA 0.462 4.782 4.320 0.000 0.000 0.199 160 K C 1.226 177.865 176.600 0.065 0.000 1.028 160 K CA 0.739 57.058 56.287 0.053 0.000 1.164 160 K CB -0.137 32.399 32.500 0.060 0.000 0.877 160 K HN 1.720 nan 8.250 nan 0.000 0.508 161 G N 1.538 110.358 108.800 0.035 0.000 2.755 161 G HA2 -0.191 3.769 3.960 0.000 0.000 0.686 161 G HA3 -0.191 3.769 3.960 0.000 0.000 0.686 161 G C -0.932 173.983 174.900 0.026 0.000 1.427 161 G CA -0.800 44.308 45.100 0.014 0.000 0.873 161 G HN 0.212 nan 8.290 nan 0.000 0.580 162 D N -0.235 120.115 120.400 -0.084 0.000 2.329 162 D HA 0.527 5.167 4.640 0.000 0.000 0.246 162 D C 0.422 176.727 176.300 0.008 0.000 1.111 162 D CA 0.516 54.468 54.000 -0.080 0.000 0.941 162 D CB 1.488 42.114 40.800 -0.291 0.000 1.169 162 D HN 0.391 nan 8.370 nan 0.000 0.441 163 T N 0.583 115.208 114.554 0.119 0.000 2.794 163 T HA 0.226 4.576 4.350 0.000 0.000 0.280 163 T C -0.068 174.644 174.700 0.020 0.000 0.987 163 T CA -0.650 61.566 62.100 0.194 0.000 0.993 163 T CB 0.901 69.938 68.868 0.280 0.000 0.939 163 T HN 0.010 nan 8.240 nan 0.000 0.449 164 V N 5.983 125.666 119.914 -0.385 0.000 2.539 164 V HA 0.100 4.220 4.120 0.000 0.000 0.300 164 V C 0.503 176.495 176.094 -0.170 0.000 1.019 164 V CA 0.896 62.810 62.300 -0.642 0.000 1.160 164 V CB -0.267 30.953 31.823 -1.004 0.000 0.901 164 V HN 0.856 nan 8.190 nan 0.000 0.481 165 E N 2.612 122.818 120.200 0.010 0.000 2.408 165 E HA 0.610 4.960 4.350 0.000 0.000 0.275 165 E C 0.711 177.400 176.600 0.148 0.000 0.935 165 E CA -0.331 56.162 56.400 0.154 0.000 0.775 165 E CB 1.877 31.746 29.700 0.282 0.000 1.277 165 E HN 0.503 nan 8.360 nan 0.000 0.455 166 A N 1.289 124.148 122.820 0.066 0.000 1.940 166 A HA -0.139 4.181 4.320 0.000 0.000 0.219 166 A C 1.970 179.570 177.584 0.027 0.000 1.176 166 A CA 2.123 54.177 52.037 0.029 0.000 0.631 166 A CB -1.196 17.809 19.000 0.008 0.000 0.814 166 A HN 0.757 nan 8.150 nan 0.000 0.446 167 G N -1.272 107.526 108.800 -0.005 0.000 2.517 167 G HA2 -0.247 3.713 3.960 0.000 0.000 0.222 167 G HA3 -0.247 3.713 3.960 0.000 0.000 0.222 167 G C 1.158 175.939 174.900 -0.199 0.000 1.109 167 G CA 1.149 46.168 45.100 -0.135 0.000 0.746 167 G HN 0.509 nan 8.290 nan 0.000 0.576 168 F N 0.653 120.599 119.950 -0.007 0.000 2.780 168 F HA 0.280 4.807 4.527 0.000 0.000 0.299 168 F C 1.638 177.425 175.800 -0.021 0.000 1.146 168 F CA -0.210 57.800 58.000 0.016 0.000 1.428 168 F CB 0.126 39.171 39.000 0.075 0.000 1.115 168 F HN -0.176 nan 8.300 nan 0.000 0.583 169 R N 1.320 121.875 120.500 0.091 0.000 2.756 169 R HA 0.032 4.372 4.340 0.000 0.000 0.264 169 R C 0.777 177.098 176.300 0.034 0.000 1.026 169 R CA 0.201 56.323 56.100 0.036 0.000 1.121 169 R CB 0.262 30.566 30.300 0.007 0.000 0.999 169 R HN 0.219 nan 8.270 nan 0.000 0.449 170 S N 2.345 118.061 115.700 0.027 0.000 2.655 170 S HA 0.451 4.921 4.470 0.000 0.000 0.265 170 S C -2.354 172.254 174.600 0.014 0.000 1.240 170 S CA -1.298 56.917 58.200 0.026 0.000 0.986 170 S CB 0.831 64.047 63.200 0.027 0.000 0.985 170 S HN 0.287 nan 8.310 nan 0.000 0.562 171 P HA 0.283 nan 4.420 nan 0.000 0.276 171 P C 0.686 177.991 177.300 0.008 0.000 1.243 171 P CA -0.200 62.904 63.100 0.008 0.000 0.768 171 P CB 0.397 32.102 31.700 0.008 0.000 0.856 172 T N 2.759 117.316 114.554 0.004 0.000 2.624 172 T HA -0.330 4.020 4.350 0.000 0.000 0.266 172 T C 1.752 176.457 174.700 0.007 0.000 1.050 172 T CA 2.417 64.520 62.100 0.005 0.000 1.163 172 T CB -0.784 68.085 68.868 0.002 0.000 0.861 172 T HN 0.508 nan 8.240 nan 0.000 0.443 173 A N -0.064 122.760 122.820 0.006 0.000 2.076 173 A HA 0.014 4.334 4.320 0.000 0.000 0.220 173 A C 2.217 179.807 177.584 0.010 0.000 1.160 173 A CA 1.612 53.653 52.037 0.006 0.000 0.653 173 A CB -0.257 18.744 19.000 0.003 0.000 0.801 173 A HN 0.457 nan 8.150 nan 0.000 0.455 174 V N -1.790 118.132 119.914 0.014 0.000 3.426 174 V HA 0.158 4.278 4.120 0.000 0.000 0.279 174 V C 0.899 177.009 176.094 0.027 0.000 1.544 174 V CA -0.257 62.055 62.300 0.021 0.000 1.017 174 V CB -0.384 31.451 31.823 0.021 0.000 0.821 174 V HN 0.533 nan 8.190 nan 0.000 0.432 175 R N 1.902 122.415 120.500 0.022 0.000 2.526 175 R HA 0.153 4.493 4.340 0.000 0.000 0.319 175 R C 1.277 177.592 176.300 0.025 0.000 0.888 175 R CA 1.483 57.595 56.100 0.021 0.000 1.127 175 R CB -0.439 29.869 30.300 0.014 0.000 0.888 175 R HN 0.638 nan 8.270 nan 0.000 0.410 176 G N 3.136 111.953 108.800 0.029 0.000 2.141 176 G HA2 -0.265 3.695 3.960 0.000 0.000 0.231 176 G HA3 -0.265 3.695 3.960 0.000 0.000 0.231 176 G C -0.225 174.708 174.900 0.055 0.000 0.984 176 G CA 0.129 45.250 45.100 0.035 0.000 0.660 176 G HN 0.571 nan 8.290 nan 0.000 0.525 177 K N 0.353 120.791 120.400 0.063 0.000 2.098 177 K HA 0.400 4.720 4.320 0.000 0.000 0.261 177 K C 0.556 177.233 176.600 0.127 0.000 0.987 177 K CA -0.893 55.456 56.287 0.102 0.000 0.916 177 K CB 0.904 33.459 32.500 0.091 0.000 1.039 177 K HN 0.337 nan 8.250 nan 0.000 0.455 178 H N 3.819 122.940 119.070 0.084 0.000 2.836 178 H HA 0.000 4.556 4.556 0.000 0.000 0.368 178 H C -1.667 173.710 175.328 0.083 0.000 1.164 178 H CA -1.003 55.098 56.048 0.087 0.000 1.425 178 H CB 1.056 30.889 29.762 0.119 0.000 1.414 178 H HN 0.388 nan 8.280 nan 0.000 0.614 179 P HA -0.139 nan 4.420 nan 0.000 0.228 179 P C 1.267 178.661 177.300 0.157 0.000 1.151 179 P CA 1.284 64.371 63.100 -0.022 0.000 0.770 179 P CB 0.084 31.721 31.700 -0.106 0.000 0.786 180 S N -1.229 114.776 115.700 0.508 0.000 2.428 180 S HA 0.128 4.598 4.470 0.000 0.000 0.230 180 S C 1.809 176.491 174.600 0.137 0.000 1.014 180 S CA 1.380 59.786 58.200 0.344 0.000 0.957 180 S CB -0.926 62.510 63.200 0.393 0.000 0.784 180 S HN 0.312 nan 8.310 nan 0.000 0.499 181 G N 0.130 109.021 108.800 0.152 0.000 2.699 181 G HA2 -0.113 3.847 3.960 0.000 0.000 0.198 181 G HA3 -0.113 3.847 3.960 0.000 0.000 0.198 181 G C 0.097 175.012 174.900 0.024 0.000 1.033 181 G CA -0.304 44.801 45.100 0.009 0.000 0.728 181 G HN 0.445 nan 8.290 nan 0.000 0.484 182 F N 1.956 121.931 119.950 0.040 0.000 2.682 182 F HA 0.365 4.892 4.527 0.000 0.000 0.328 182 F C 1.014 176.835 175.800 0.036 0.000 1.207 182 F CA 0.693 58.700 58.000 0.010 0.000 1.379 182 F CB 0.458 39.427 39.000 -0.051 0.000 1.100 182 F HN -0.073 nan 8.300 nan 0.000 0.621 183 E N 1.723 122.104 120.200 0.301 0.000 2.114 183 E HA 0.147 4.497 4.350 0.000 0.000 0.266 183 E C -0.588 176.083 176.600 0.119 0.000 0.896 183 E CA -0.396 56.102 56.400 0.164 0.000 0.750 183 E CB 1.142 30.910 29.700 0.112 0.000 1.121 183 E HN 0.522 nan 8.360 nan 0.000 0.413 184 E N 1.140 121.396 120.200 0.094 0.000 2.415 184 E HA 0.146 4.496 4.350 0.000 0.000 0.262 184 E C -0.419 176.183 176.600 0.003 0.000 1.038 184 E CA 0.131 56.551 56.400 0.033 0.000 0.921 184 E CB 1.180 30.914 29.700 0.056 0.000 0.950 184 E HN 0.093 nan 8.360 nan 0.000 0.438 185 V N 3.394 123.285 119.914 -0.038 0.000 2.482 185 V HA 0.204 4.324 4.120 0.000 0.000 0.295 185 V C -0.143 175.901 176.094 -0.084 0.000 1.026 185 V CA -0.822 61.448 62.300 -0.049 0.000 0.856 185 V CB 1.584 33.374 31.823 -0.055 0.000 1.001 185 V HN 0.542 nan 8.190 nan 0.000 0.424 186 R N 3.295 123.740 120.500 -0.091 0.000 2.370 186 R HA 0.506 4.846 4.340 0.000 0.000 0.309 186 R C -0.896 175.230 176.300 -0.290 0.000 1.059 186 R CA 0.256 56.253 56.100 -0.172 0.000 0.981 186 R CB 0.972 31.199 30.300 -0.120 0.000 0.972 186 R HN 0.544 nan 8.270 nan 0.000 0.437 187 V N 5.748 125.442 119.914 -0.366 0.000 2.656 187 V HA 0.363 4.483 4.120 0.000 0.000 0.307 187 V C -0.418 175.416 176.094 -0.433 0.000 1.051 187 V CA -0.385 61.711 62.300 -0.340 0.000 0.893 187 V CB 1.866 33.594 31.823 -0.158 0.000 0.999 187 V HN 1.001 nan 8.190 nan 0.000 0.426 188 H N 5.824 124.890 119.070 -0.007 0.000 3.046 188 H HA 0.353 4.909 4.556 0.000 0.000 0.262 188 H C 0.393 175.718 175.328 -0.005 0.000 1.044 188 H CA 0.519 56.565 56.048 -0.004 0.000 1.209 188 H CB 0.702 30.463 29.762 -0.002 0.000 1.507 188 H HN 0.830 nan 8.280 nan 0.000 0.507 189 N N -1.079 117.669 118.700 0.079 0.000 3.339 189 N HA 0.001 4.741 4.740 0.000 0.000 0.275 189 N C 0.304 175.824 175.510 0.016 0.000 1.514 189 N CA -0.430 52.647 53.050 0.045 0.000 0.879 189 N CB 1.664 40.183 38.487 0.053 0.000 1.557 189 N HN -0.234 nan 8.380 nan 0.000 0.524 190 V N 0.510 120.430 119.914 0.010 0.000 2.427 190 V HA -0.156 3.964 4.120 0.000 0.000 0.248 190 V C 1.561 177.656 176.094 0.001 0.000 1.051 190 V CA 1.722 64.022 62.300 -0.001 0.000 1.048 190 V CB -0.758 31.064 31.823 -0.002 0.000 0.666 190 V HN 0.650 nan 8.190 nan 0.000 0.456 191 D N 0.160 120.565 120.400 0.009 0.000 2.389 191 D HA -0.153 4.487 4.640 0.000 0.000 0.221 191 D C 1.610 177.916 176.300 0.009 0.000 0.974 191 D CA 0.944 54.950 54.000 0.010 0.000 0.923 191 D CB -0.073 40.736 40.800 0.015 0.000 0.892 191 D HN 0.500 nan 8.370 nan 0.000 0.518 192 D N -0.310 120.094 120.400 0.007 0.000 2.271 192 D HA 0.018 4.658 4.640 0.000 0.000 0.206 192 D C 2.240 178.529 176.300 -0.019 0.000 0.967 192 D CA 0.051 54.049 54.000 -0.002 0.000 0.867 192 D CB 0.278 41.070 40.800 -0.013 0.000 0.960 192 D HN 0.282 nan 8.370 nan 0.000 0.509 193 L N 0.754 121.964 121.223 -0.022 0.000 2.376 193 L HA -0.006 4.334 4.340 0.000 0.000 0.219 193 L C 1.195 178.054 176.870 -0.019 0.000 1.133 193 L CA 0.385 55.208 54.840 -0.028 0.000 0.816 193 L CB -0.136 41.906 42.059 -0.030 0.000 0.933 193 L HN -0.094 nan 8.230 nan 0.000 0.449 194 E N 0.449 120.643 120.200 -0.011 0.000 2.220 194 E HA 0.222 4.572 4.350 0.000 0.000 0.272 194 E C 0.804 177.402 176.600 -0.004 0.000 1.099 194 E CA 0.650 57.046 56.400 -0.006 0.000 0.907 194 E CB 0.216 29.915 29.700 -0.002 0.000 1.022 194 E HN 0.307 nan 8.360 nan 0.000 0.428 195 G N 2.903 111.701 108.800 -0.003 0.000 2.229 195 G HA2 -0.212 3.748 3.960 0.000 0.000 0.189 195 G HA3 -0.212 3.748 3.960 0.000 0.000 0.189 195 G C -0.030 174.870 174.900 0.001 0.000 1.000 195 G CA -0.095 45.005 45.100 0.000 0.000 0.663 195 G HN 0.489 nan 8.290 nan 0.000 0.493 196 V N 1.429 121.341 119.914 -0.005 0.000 2.546 196 V HA 0.543 4.663 4.120 0.000 0.000 0.284 196 V C 0.037 176.134 176.094 0.005 0.000 1.050 196 V CA 0.155 62.452 62.300 -0.004 0.000 0.981 196 V CB 1.765 33.574 31.823 -0.022 0.000 0.990 196 V HN 0.377 nan 8.190 nan 0.000 0.474 197 D N 3.141 123.554 120.400 0.021 0.000 2.454 197 D HA 0.366 5.006 4.640 0.000 0.000 0.225 197 D C 1.244 177.585 176.300 0.068 0.000 1.081 197 D CA -0.053 53.969 54.000 0.036 0.000 0.864 197 D CB 1.266 42.089 40.800 0.039 0.000 1.040 197 D HN 0.570 nan 8.370 nan 0.000 0.517 198 G N 3.065 111.898 108.800 0.055 0.000 2.564 198 G HA2 -0.242 3.718 3.960 0.000 0.000 0.216 198 G HA3 -0.242 3.718 3.960 0.000 0.000 0.216 198 G C 1.022 176.055 174.900 0.221 0.000 1.124 198 G CA 0.330 45.485 45.100 0.091 0.000 0.764 198 G HN 0.517 nan 8.290 nan 0.000 0.550 199 D N -0.589 119.901 120.400 0.150 0.000 2.289 199 D HA 0.017 4.657 4.640 0.000 0.000 0.207 199 D C 2.168 178.522 176.300 0.091 0.000 0.966 199 D CA 0.972 55.039 54.000 0.112 0.000 0.868 199 D CB 0.337 41.162 40.800 0.042 0.000 0.943 199 D HN 0.243 nan 8.370 nan 0.000 0.514 200 T N 0.115 114.764 114.554 0.159 0.000 3.098 200 T HA 0.081 4.431 4.350 0.000 0.000 0.246 200 T C 0.410 175.337 174.700 0.379 0.000 0.983 200 T CA -0.020 62.157 62.100 0.128 0.000 1.094 200 T CB 0.976 69.887 68.868 0.071 0.000 1.035 200 T HN 0.035 nan 8.240 nan 0.000 0.456 201 E N 1.061 121.459 120.200 0.330 0.000 2.204 201 E HA 0.700 5.050 4.350 0.000 0.000 0.276 201 E C -0.850 175.724 176.600 -0.044 0.000 0.974 201 E CA -0.722 55.823 56.400 0.243 0.000 0.815 201 E CB 1.855 31.603 29.700 0.081 0.000 1.119 201 E HN 0.331 nan 8.360 nan 0.000 0.393 202 A N 2.093 124.692 122.820 -0.368 0.000 2.311 202 A HA 0.626 4.946 4.320 0.000 0.000 0.334 202 A C -0.838 176.548 177.584 -0.330 0.000 1.139 202 A CA -0.684 50.903 52.037 -0.751 0.000 0.830 202 A CB 1.618 19.940 19.000 -1.129 0.000 1.234 202 A HN 0.409 nan 8.150 nan 0.000 0.483 203 V N 0.591 120.337 119.914 -0.280 0.000 2.769 203 V HA 0.727 4.847 4.120 0.000 0.000 0.312 203 V C -0.208 175.798 176.094 -0.147 0.000 1.058 203 V CA -0.802 61.395 62.300 -0.172 0.000 0.952 203 V CB 1.770 33.509 31.823 -0.140 0.000 1.019 203 V HN 0.936 nan 8.190 nan 0.000 0.445 204 R N 5.378 125.811 120.500 -0.113 0.000 2.422 204 R HA 0.516 4.856 4.340 0.000 0.000 0.307 204 R C -1.028 175.215 176.300 -0.095 0.000 1.004 204 R CA -0.578 55.471 56.100 -0.085 0.000 0.882 204 R CB 0.970 31.239 30.300 -0.052 0.000 1.164 204 R HN 0.738 nan 8.270 nan 0.000 0.489 205 I N 4.191 124.716 120.570 -0.076 0.000 2.598 205 I HA 0.080 4.250 4.170 0.000 0.000 0.284 205 I C 1.081 177.173 176.117 -0.042 0.000 1.140 205 I CA 0.007 61.266 61.300 -0.069 0.000 1.420 205 I CB 1.088 39.066 38.000 -0.036 0.000 1.387 205 I HN 0.721 nan 8.210 nan 0.000 0.553 206 A N 4.923 127.716 122.820 -0.046 0.000 2.536 206 A HA 0.053 4.373 4.320 0.000 0.000 0.234 206 A C 1.408 179.027 177.584 0.057 0.000 1.076 206 A CA 0.395 52.459 52.037 0.046 0.000 0.769 206 A CB 0.155 19.302 19.000 0.246 0.000 1.020 206 A HN 0.897 nan 8.150 nan 0.000 0.508 207 S N 0.822 116.557 115.700 0.059 0.000 2.406 207 S HA -0.107 4.363 4.470 0.000 0.000 0.228 207 S C 1.568 176.195 174.600 0.044 0.000 1.020 207 S CA 1.206 59.432 58.200 0.044 0.000 0.965 207 S CB -0.254 62.968 63.200 0.037 0.000 0.798 207 S HN 0.728 nan 8.310 nan 0.000 0.488 208 K N 1.233 121.666 120.400 0.055 0.000 2.057 208 K HA 0.059 4.379 4.320 0.000 0.000 0.207 208 K C 0.233 176.857 176.600 0.040 0.000 1.049 208 K CA 0.677 56.989 56.287 0.040 0.000 0.931 208 K CB -0.668 31.852 32.500 0.034 0.000 0.714 208 K HN 0.216 nan 8.250 nan 0.000 0.440 209 V N 2.469 122.418 119.914 0.059 0.000 2.742 209 V HA -0.134 3.986 4.120 0.000 0.000 0.302 209 V C 1.123 177.235 176.094 0.031 0.000 1.133 209 V CA 0.484 62.813 62.300 0.049 0.000 1.284 209 V CB -0.313 31.544 31.823 0.056 0.000 0.850 209 V HN 0.356 nan 8.190 nan 0.000 0.494 210 G N 3.442 112.256 108.800 0.024 0.000 2.651 210 G HA2 0.423 4.383 3.960 0.000 0.000 0.260 210 G HA3 0.423 4.383 3.960 0.000 0.000 0.260 210 G C 1.056 175.966 174.900 0.016 0.000 1.216 210 G CA -0.094 45.017 45.100 0.018 0.000 0.913 210 G HN 1.052 nan 8.290 nan 0.000 0.535 211 A N -0.061 122.768 122.820 0.015 0.000 1.883 211 A HA -0.101 4.219 4.320 0.000 0.000 0.217 211 A C 2.349 179.939 177.584 0.010 0.000 1.186 211 A CA 1.967 54.012 52.037 0.013 0.000 0.624 211 A CB -0.529 18.479 19.000 0.014 0.000 0.822 211 A HN 0.678 nan 8.150 nan 0.000 0.444 212 R N -0.260 120.245 120.500 0.009 0.000 2.091 212 R HA -0.180 4.160 4.340 0.000 0.000 0.238 212 R C 2.243 178.547 176.300 0.005 0.000 1.136 212 R CA 2.080 58.184 56.100 0.006 0.000 0.959 212 R CB -0.250 30.053 30.300 0.006 0.000 0.856 212 R HN 0.540 nan 8.270 nan 0.000 0.437 213 K N -0.034 120.371 120.400 0.008 0.000 2.116 213 K HA -0.057 4.263 4.320 0.000 0.000 0.203 213 K C 2.208 178.811 176.600 0.005 0.000 1.052 213 K CA 0.702 56.994 56.287 0.008 0.000 0.952 213 K CB 0.105 32.614 32.500 0.014 0.000 0.729 213 K HN 0.130 nan 8.250 nan 0.000 0.446 214 R N 0.768 121.272 120.500 0.006 0.000 2.096 214 R HA -0.197 4.143 4.340 0.000 0.000 0.240 214 R C 2.234 178.530 176.300 -0.007 0.000 1.139 214 R CA 1.980 58.081 56.100 0.001 0.000 0.952 214 R CB -0.258 30.045 30.300 0.005 0.000 0.854 214 R HN 0.349 nan 8.270 nan 0.000 0.436 215 E N 0.642 120.840 120.200 -0.004 0.000 2.065 215 E HA -0.280 4.070 4.350 0.000 0.000 0.201 215 E C 2.053 178.646 176.600 -0.012 0.000 1.016 215 E CA 1.714 58.109 56.400 -0.008 0.000 0.818 215 E CB 0.078 29.776 29.700 -0.004 0.000 0.749 215 E HN 0.251 nan 8.360 nan 0.000 0.453 216 R N 0.079 120.574 120.500 -0.008 0.000 2.082 216 R HA -0.127 4.213 4.340 0.000 0.000 0.234 216 R C 2.587 178.879 176.300 -0.014 0.000 1.136 216 R CA 1.820 57.914 56.100 -0.010 0.000 0.935 216 R CB -0.456 29.841 30.300 -0.005 0.000 0.842 216 R HN 0.289 nan 8.270 nan 0.000 0.430 217 I N 0.911 121.472 120.570 -0.014 0.000 2.194 217 I HA -0.311 3.859 4.170 0.000 0.000 0.246 217 I C 2.204 178.302 176.117 -0.032 0.000 1.093 217 I CA 1.528 62.815 61.300 -0.022 0.000 1.355 217 I CB -0.338 37.649 38.000 -0.021 0.000 1.046 217 I HN 0.300 nan 8.210 nan 0.000 0.413 218 E N 0.665 120.846 120.200 -0.032 0.000 2.031 218 E HA -0.275 4.075 4.350 0.000 0.000 0.193 218 E C 2.085 178.660 176.600 -0.042 0.000 0.994 218 E CA 1.658 58.032 56.400 -0.043 0.000 0.800 218 E CB -0.180 29.495 29.700 -0.042 0.000 0.752 218 E HN 0.630 nan 8.360 nan 0.000 0.447 219 E N 1.135 121.315 120.200 -0.033 0.000 2.077 219 E HA -0.262 4.088 4.350 0.000 0.000 0.193 219 E C 1.934 178.517 176.600 -0.028 0.000 0.989 219 E CA 1.387 57.769 56.400 -0.030 0.000 0.800 219 E CB -0.068 29.619 29.700 -0.023 0.000 0.746 219 E HN 0.097 nan 8.360 nan 0.000 0.452 220 E N 1.140 121.325 120.200 -0.026 0.000 2.006 220 E HA -0.104 4.246 4.350 0.000 0.000 0.192 220 E C 2.118 178.701 176.600 -0.029 0.000 0.993 220 E CA 1.668 58.054 56.400 -0.023 0.000 0.808 220 E CB -0.451 29.237 29.700 -0.020 0.000 0.764 220 E HN 0.377 nan 8.360 nan 0.000 0.449 221 A N 0.806 123.604 122.820 -0.037 0.000 1.958 221 A HA -0.353 3.967 4.320 0.000 0.000 0.221 221 A C 2.146 179.701 177.584 -0.049 0.000 1.178 221 A CA 2.205 54.214 52.037 -0.047 0.000 0.642 221 A CB -0.844 18.120 19.000 -0.061 0.000 0.816 221 A HN 0.479 nan 8.150 nan 0.000 0.453 222 E N -0.203 119.969 120.200 -0.048 0.000 2.038 222 E HA -0.238 4.112 4.350 0.000 0.000 0.195 222 E C 1.138 177.718 176.600 -0.033 0.000 1.000 222 E CA 1.409 57.782 56.400 -0.046 0.000 0.803 222 E CB -0.191 29.482 29.700 -0.045 0.000 0.750 222 E HN 0.576 nan 8.360 nan 0.000 0.448 223 D N -0.271 120.113 120.400 -0.027 0.000 2.351 223 D HA -0.115 4.525 4.640 0.000 0.000 0.216 223 D C 1.040 177.330 176.300 -0.017 0.000 0.968 223 D CA 0.957 54.945 54.000 -0.020 0.000 0.899 223 D CB 0.093 40.882 40.800 -0.017 0.000 0.907 223 D HN 0.244 nan 8.370 nan 0.000 0.514 224 A N -0.313 122.495 122.820 -0.020 0.000 2.379 224 A HA 0.463 4.783 4.320 0.000 0.000 0.236 224 A C 1.704 179.280 177.584 -0.013 0.000 1.272 224 A CA 0.636 52.664 52.037 -0.015 0.000 0.886 224 A CB -0.026 18.963 19.000 -0.018 0.000 0.962 224 A HN 0.172 nan 8.150 nan 0.000 0.504 225 G N -0.296 108.495 108.800 -0.015 0.000 2.155 225 G HA2 -0.246 3.714 3.960 0.000 0.000 0.257 225 G HA3 -0.246 3.714 3.960 0.000 0.000 0.257 225 G C 0.093 174.984 174.900 -0.015 0.000 0.983 225 G CA 0.459 45.555 45.100 -0.006 0.000 0.676 225 G HN 0.591 nan 8.290 nan 0.000 0.528 226 I N 0.865 121.408 120.570 -0.045 0.000 2.325 226 I HA 0.325 4.495 4.170 0.000 0.000 0.291 226 I C 1.000 177.030 176.117 -0.145 0.000 1.019 226 I CA -0.851 60.392 61.300 -0.094 0.000 1.302 226 I CB 1.112 39.056 38.000 -0.093 0.000 1.401 226 I HN 0.176 nan 8.210 nan 0.000 0.485 227 R N 5.820 126.175 120.500 -0.241 0.000 2.438 227 R HA 0.420 4.760 4.340 0.000 0.000 0.287 227 R C -1.237 174.890 176.300 -0.288 0.000 1.077 227 R CA -0.338 55.599 56.100 -0.272 0.000 1.034 227 R CB 0.970 31.041 30.300 -0.382 0.000 0.993 227 R HN 0.501 nan 8.270 nan 0.000 0.459 228 V N 7.340 127.134 119.914 -0.200 0.000 2.370 228 V HA 0.115 4.235 4.120 0.000 0.000 0.283 228 V C 1.341 177.345 176.094 -0.150 0.000 1.023 228 V CA -0.519 61.680 62.300 -0.168 0.000 0.857 228 V CB 1.485 33.240 31.823 -0.114 0.000 0.985 228 V HN 0.878 nan 8.190 nan 0.000 0.443 229 L N 3.352 124.479 121.223 -0.160 0.000 2.083 229 L HA -0.072 4.268 4.340 0.000 0.000 0.209 229 L C 1.201 178.061 176.870 -0.017 0.000 1.083 229 L CA 1.150 55.923 54.840 -0.112 0.000 0.752 229 L CB -0.198 41.795 42.059 -0.109 0.000 0.899 229 L HN 0.880 nan 8.230 nan 0.000 0.433 230 N N 0.023 118.718 118.700 -0.008 0.000 3.044 230 N HA 0.258 4.998 4.740 0.000 0.000 0.254 230 N C -2.706 172.827 175.510 0.038 0.000 1.253 230 N CA -1.427 51.647 53.050 0.040 0.000 0.944 230 N CB 0.147 38.653 38.487 0.033 0.000 1.217 230 N HN 0.076 nan 8.380 nan 0.000 0.498 231 P HA 0.164 nan 4.420 nan 0.000 0.274 231 P C -0.367 176.963 177.300 0.051 0.000 1.246 231 P CA -0.010 63.077 63.100 -0.021 0.000 0.795 231 P CB 0.958 32.573 31.700 -0.142 0.000 1.006 232 T N 1.376 115.918 114.554 -0.021 0.000 2.837 232 T HA 0.318 4.668 4.350 0.000 0.000 0.285 232 T C -0.667 174.026 174.700 -0.012 0.000 0.984 232 T CA 0.145 62.282 62.100 0.061 0.000 1.049 232 T CB -0.070 68.812 68.868 0.024 0.000 0.947 232 T HN 0.157 nan 8.240 nan 0.000 0.472 233 Y N 2.856 123.153 120.300 -0.004 0.000 2.504 233 Y HA 0.433 4.983 4.550 0.000 0.000 0.339 233 Y C 0.426 176.325 175.900 -0.002 0.000 0.974 233 Y CA -0.729 57.370 58.100 -0.003 0.000 1.232 233 Y CB 0.155 38.614 38.460 -0.000 0.000 1.108 233 Y HN 0.318 nan 8.280 nan 0.000 0.509 234 V N 2.523 122.472 119.914 0.059 0.000 3.336 234 V HA 0.431 4.551 4.120 0.000 0.000 0.314 234 V C -0.428 175.694 176.094 0.047 0.000 1.088 234 V CA -1.159 61.167 62.300 0.043 0.000 1.033 234 V CB 1.611 33.438 31.823 0.007 0.000 1.181 234 V HN 0.494 nan 8.190 nan 0.000 0.449 235 E N 0.468 120.688 120.200 0.033 0.000 2.151 235 E HA 0.663 5.013 4.350 0.000 0.000 0.275 235 E C -0.846 175.763 176.600 0.016 0.000 0.936 235 E CA -0.428 55.990 56.400 0.030 0.000 0.777 235 E CB 1.544 31.261 29.700 0.028 0.000 1.108 235 E HN 0.354 nan 8.360 nan 0.000 0.401 236 V N 0.000 119.922 119.914 0.014 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 0.006 0.000 1.235 236 V CB 0.000 31.823 31.823 -0.001 0.000 1.184 236 V HN 0.000 nan 8.190 nan 0.000 0.556