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 3cma_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 0.862 121.075 120.200 0.023 0.000 2.446 96 E HA 0.703 5.053 4.350 0.000 0.000 0.276 96 E C -1.483 175.145 176.600 0.046 0.000 0.969 96 E CA -1.143 55.276 56.400 0.032 0.000 0.800 96 E CB 1.234 30.952 29.700 0.030 0.000 1.341 96 E HN 0.090 nan 8.360 nan 0.000 0.460 97 L N 1.465 122.730 121.223 0.070 0.000 2.312 97 L HA 0.391 4.731 4.340 0.000 0.000 0.281 97 L C -0.272 176.678 176.870 0.133 0.000 1.070 97 L CA -0.325 54.587 54.840 0.119 0.000 0.805 97 L CB 1.186 43.343 42.059 0.164 0.000 1.174 97 L HN 0.567 nan 8.230 nan 0.000 0.434 98 Q N 2.251 122.104 119.800 0.087 0.000 2.315 98 Q HA 0.561 4.901 4.340 0.000 0.000 0.273 98 Q C -1.062 174.807 176.000 -0.219 0.000 1.053 98 Q CA -0.773 55.018 55.803 -0.019 0.000 0.817 98 Q CB 2.720 31.442 28.738 -0.027 0.000 1.326 98 Q HN 0.733 nan 8.270 nan 0.000 0.423 99 A N 2.474 125.001 122.820 -0.490 0.000 2.363 99 A HA 0.479 4.799 4.320 0.000 0.000 0.270 99 A C -0.202 177.159 177.584 -0.372 0.000 1.121 99 A CA -0.381 51.174 52.037 -0.803 0.000 0.800 99 A CB 0.397 18.692 19.000 -1.175 0.000 1.052 99 A HN 0.678 nan 8.150 nan 0.000 0.493 100 R N 1.110 121.435 120.500 -0.292 0.000 2.641 100 R HA 0.493 4.833 4.340 0.000 0.000 0.269 100 R C 0.889 177.097 176.300 -0.152 0.000 1.074 100 R CA 0.964 56.964 56.100 -0.167 0.000 1.133 100 R CB 0.355 30.584 30.300 -0.119 0.000 1.029 100 R HN 1.597 nan 8.270 nan 0.000 0.488 101 G N 0.771 109.506 108.800 -0.109 0.000 2.728 101 G HA2 -0.235 3.725 3.960 0.000 0.000 0.294 101 G HA3 -0.235 3.725 3.960 0.000 0.000 0.294 101 G C -0.471 174.377 174.900 -0.087 0.000 1.342 101 G CA -0.926 44.117 45.100 -0.096 0.000 0.866 101 G HN 0.480 nan 8.290 nan 0.000 0.534 102 L N 1.363 122.540 121.223 -0.078 0.000 2.423 102 L HA 0.240 4.580 4.340 0.000 0.000 0.249 102 L C 2.060 178.895 176.870 -0.060 0.000 1.276 102 L CA 0.078 54.884 54.840 -0.056 0.000 1.199 102 L CB -0.376 41.658 42.059 -0.041 0.000 1.407 102 L HN 0.691 nan 8.230 nan 0.000 0.410 103 T N -0.432 114.084 114.554 -0.062 0.000 2.759 103 T HA -0.121 4.229 4.350 0.000 0.000 0.269 103 T C 1.579 176.276 174.700 -0.005 0.000 1.042 103 T CA 1.377 63.447 62.100 -0.050 0.000 1.140 103 T CB 0.032 68.864 68.868 -0.060 0.000 0.864 103 T HN 0.435 nan 8.240 nan 0.000 0.455 104 E N 0.797 121.003 120.200 0.009 0.000 2.479 104 E HA 0.135 4.485 4.350 0.000 0.000 0.193 104 E C 0.709 177.350 176.600 0.068 0.000 1.049 104 E CA 0.016 56.438 56.400 0.037 0.000 0.870 104 E CB 0.017 29.732 29.700 0.025 0.000 0.944 104 E HN 0.458 nan 8.360 nan 0.000 0.492 105 K N 1.553 122.002 120.400 0.081 0.000 2.484 105 K HA 0.031 4.351 4.320 0.000 0.000 0.280 105 K C -0.461 176.318 176.600 0.299 0.000 1.013 105 K CA 0.585 56.965 56.287 0.154 0.000 1.029 105 K CB 0.442 33.033 32.500 0.152 0.000 0.902 105 K HN -0.195 nan 8.250 nan 0.000 0.481 106 T N 6.584 121.235 114.554 0.163 0.000 2.855 106 T HA 0.399 4.749 4.350 0.000 0.000 0.281 106 T C -2.385 172.136 174.700 -0.298 0.000 1.007 106 T CA -1.354 60.733 62.100 -0.020 0.000 1.009 106 T CB 1.676 70.515 68.868 -0.049 0.000 0.983 106 T HN 0.568 nan 8.240 nan 0.000 0.455 107 P HA 0.299 nan 4.420 nan 0.000 0.276 107 P C -1.343 175.741 177.300 -0.359 0.000 1.261 107 P CA -0.565 62.035 63.100 -0.833 0.000 0.800 107 P CB 0.754 31.682 31.700 -1.287 0.000 1.066 108 D N 1.195 121.462 120.400 -0.222 0.000 2.349 108 D HA 0.383 5.023 4.640 0.000 0.000 0.232 108 D C -0.242 175.990 176.300 -0.114 0.000 1.071 108 D CA -0.392 53.530 54.000 -0.131 0.000 0.832 108 D CB 1.103 41.858 40.800 -0.076 0.000 1.086 108 D HN 0.232 nan 8.370 nan 0.000 0.504 109 L N 1.009 122.171 121.223 -0.103 0.000 2.322 109 L HA 0.400 4.740 4.340 0.000 0.000 0.269 109 L C 1.077 177.916 176.870 -0.051 0.000 1.012 109 L CA -1.071 53.723 54.840 -0.077 0.000 0.815 109 L CB 1.754 43.765 42.059 -0.080 0.000 1.295 109 L HN 0.456 nan 8.230 nan 0.000 0.438 110 S N -1.200 114.477 115.700 -0.038 0.000 2.600 110 S HA 0.083 4.553 4.470 0.000 0.000 0.265 110 S C 0.486 175.070 174.600 -0.027 0.000 1.325 110 S CA -0.653 57.531 58.200 -0.028 0.000 1.002 110 S CB 0.921 64.109 63.200 -0.020 0.000 0.921 110 S HN 0.611 nan 8.310 nan 0.000 0.554 111 D N 0.838 121.225 120.400 -0.022 0.000 2.104 111 D HA -0.136 4.504 4.640 0.000 0.000 0.194 111 D C 1.742 178.032 176.300 -0.017 0.000 0.994 111 D CA 1.663 55.651 54.000 -0.020 0.000 0.830 111 D CB -0.416 40.375 40.800 -0.016 0.000 0.959 111 D HN 0.776 nan 8.370 nan 0.000 0.452 112 E N 1.115 121.307 120.200 -0.014 0.000 2.085 112 E HA -0.175 4.175 4.350 0.000 0.000 0.194 112 E C 1.470 178.064 176.600 -0.011 0.000 0.994 112 E CA 1.359 57.753 56.400 -0.011 0.000 0.801 112 E CB -0.124 29.570 29.700 -0.009 0.000 0.743 112 E HN 0.090 nan 8.360 nan 0.000 0.453 113 D N -0.450 119.942 120.400 -0.015 0.000 2.097 113 D HA -0.102 4.538 4.640 0.000 0.000 0.195 113 D C 1.782 178.071 176.300 -0.018 0.000 0.989 113 D CA 1.760 55.751 54.000 -0.015 0.000 0.827 113 D CB -0.615 40.172 40.800 -0.022 0.000 0.966 113 D HN 0.303 nan 8.370 nan 0.000 0.456 114 A N 0.573 123.378 122.820 -0.026 0.000 1.978 114 A HA -0.228 4.092 4.320 0.000 0.000 0.220 114 A C 2.146 179.719 177.584 -0.018 0.000 1.170 114 A CA 1.739 53.758 52.037 -0.029 0.000 0.636 114 A CB -0.487 18.492 19.000 -0.035 0.000 0.810 114 A HN 0.148 nan 8.150 nan 0.000 0.448 115 R N -0.352 120.141 120.500 -0.012 0.000 2.062 115 R HA 0.017 4.357 4.340 0.000 0.000 0.229 115 R C 1.982 178.284 176.300 0.003 0.000 1.128 115 R CA 1.318 57.415 56.100 -0.005 0.000 0.960 115 R CB -0.354 29.943 30.300 -0.005 0.000 0.855 115 R HN 0.510 nan 8.270 nan 0.000 0.432 116 L N 0.838 122.062 121.223 0.003 0.000 2.046 116 L HA -0.188 4.152 4.340 0.000 0.000 0.208 116 L C 2.523 179.404 176.870 0.018 0.000 1.077 116 L CA 0.664 55.509 54.840 0.009 0.000 0.747 116 L CB -0.659 41.404 42.059 0.006 0.000 0.896 116 L HN 0.276 nan 8.230 nan 0.000 0.432 117 L N 0.049 121.279 121.223 0.012 0.000 1.989 117 L HA -0.216 4.124 4.340 0.000 0.000 0.211 117 L C 2.505 179.397 176.870 0.038 0.000 1.071 117 L CA 2.230 57.082 54.840 0.020 0.000 0.749 117 L CB -0.966 41.093 42.059 0.001 0.000 0.890 117 L HN 0.149 nan 8.230 nan 0.000 0.431 118 T N -0.833 113.733 114.554 0.020 0.000 2.759 118 T HA -0.278 4.072 4.350 0.000 0.000 0.269 118 T C 1.763 176.511 174.700 0.080 0.000 1.042 118 T CA 1.717 63.839 62.100 0.036 0.000 1.140 118 T CB -0.207 68.667 68.868 0.009 0.000 0.864 118 T HN 0.510 nan 8.240 nan 0.000 0.455 119 Q N 0.803 120.633 119.800 0.051 0.000 2.020 119 Q HA -0.146 4.194 4.340 0.000 0.000 0.202 119 Q C 2.524 178.558 176.000 0.056 0.000 0.982 119 Q CA 1.371 57.201 55.803 0.045 0.000 0.838 119 Q CB -0.095 28.658 28.738 0.025 0.000 0.899 119 Q HN 0.399 nan 8.270 nan 0.000 0.423 120 R N -0.363 120.173 120.500 0.059 0.000 2.112 120 R HA -0.253 4.087 4.340 0.000 0.000 0.242 120 R C 2.523 178.868 176.300 0.074 0.000 1.137 120 R CA 2.011 58.147 56.100 0.060 0.000 0.944 120 R CB -0.637 29.699 30.300 0.060 0.000 0.857 120 R HN 0.517 nan 8.270 nan 0.000 0.435 121 H N 0.187 119.260 119.070 0.004 0.000 2.456 121 H HA -0.114 4.442 4.556 0.000 0.000 0.296 121 H C 2.022 177.351 175.328 0.003 0.000 1.079 121 H CA 1.772 57.822 56.048 0.002 0.000 1.322 121 H CB 0.062 29.823 29.762 -0.001 0.000 1.388 121 H HN 0.231 nan 8.280 nan 0.000 0.538 122 R N 0.282 120.810 120.500 0.047 0.000 2.080 122 R HA -0.029 4.311 4.340 0.000 0.000 0.222 122 R C 2.304 178.577 176.300 -0.045 0.000 1.107 122 R CA 1.032 57.126 56.100 -0.011 0.000 0.980 122 R CB 0.138 30.471 30.300 0.055 0.000 0.879 122 R HN 0.169 nan 8.270 nan 0.000 0.439 123 V N 0.703 120.609 119.914 -0.014 0.000 2.379 123 V HA 0.040 4.160 4.120 0.000 0.000 0.245 123 V C 1.658 177.746 176.094 -0.010 0.000 1.044 123 V CA 1.195 63.490 62.300 -0.008 0.000 1.036 123 V CB -1.059 30.769 31.823 0.008 0.000 0.664 123 V HN 0.734 nan 8.190 nan 0.000 0.453 124 G N 1.503 110.294 108.800 -0.015 0.000 2.581 124 G HA2 -0.304 3.656 3.960 0.000 0.000 0.291 124 G HA3 -0.304 3.656 3.960 0.000 0.000 0.291 124 G C -0.075 174.851 174.900 0.045 0.000 1.277 124 G CA 0.796 45.889 45.100 -0.011 0.000 0.959 124 G HN 0.923 nan 8.290 nan 0.000 0.554 125 K N -1.134 119.283 120.400 0.029 0.000 2.658 125 K HA 0.624 4.944 4.320 0.000 0.000 0.293 125 K C -3.134 173.401 176.600 -0.109 0.000 1.026 125 K CA -1.253 55.070 56.287 0.060 0.000 0.871 125 K CB 1.409 34.018 32.500 0.182 0.000 1.524 125 K HN 0.652 nan 8.250 nan 0.000 0.400 126 P HA 0.121 nan 4.420 nan 0.000 0.276 126 P C 0.013 176.963 177.300 -0.583 0.000 1.244 126 P CA -0.327 62.426 63.100 -0.579 0.000 0.801 126 P CB 0.975 32.118 31.700 -0.927 0.000 1.006 127 Q N 0.123 119.710 119.800 -0.355 0.000 2.197 127 Q HA -0.126 4.214 4.340 0.000 0.000 0.207 127 Q C 0.024 175.976 176.000 -0.080 0.000 0.984 127 Q CA 0.894 56.594 55.803 -0.171 0.000 0.869 127 Q CB -0.508 28.169 28.738 -0.102 0.000 0.906 127 Q HN 0.479 nan 8.270 nan 0.000 0.426 128 F N 0.778 120.624 119.950 -0.174 0.000 3.027 128 F HA -0.219 4.308 4.527 0.000 0.000 0.276 128 F C -0.223 175.629 175.800 0.087 0.000 0.967 128 F CA -0.291 57.556 58.000 -0.255 0.000 0.929 128 F CB -1.508 37.169 39.000 -0.538 0.000 0.873 128 F HN 0.134 nan 8.300 nan 0.000 0.787 129 N N 0.966 119.829 118.700 0.272 0.000 2.487 129 N HA 0.306 5.046 4.740 0.000 0.000 0.292 129 N C 0.319 176.044 175.510 0.358 0.000 1.108 129 N CA -0.787 52.376 53.050 0.190 0.000 0.956 129 N CB 0.876 39.223 38.487 -0.233 0.000 1.176 129 N HN 0.307 nan 8.380 nan 0.000 0.484 130 R N 1.185 121.796 120.500 0.184 0.000 2.583 130 R HA -0.100 4.240 4.340 0.000 0.000 0.274 130 R C 0.411 176.776 176.300 0.109 0.000 0.998 130 R CA -0.045 56.045 56.100 -0.017 0.000 1.081 130 R CB 0.380 30.630 30.300 -0.085 0.000 0.940 130 R HN 0.582 nan 8.270 nan 0.000 0.413 131 Q N 3.650 123.447 119.800 -0.004 0.000 2.304 131 Q HA -0.155 4.185 4.340 0.000 0.000 0.301 131 Q C -0.686 175.357 176.000 0.072 0.000 1.063 131 Q CA 0.378 56.230 55.803 0.081 0.000 0.947 131 Q CB 0.524 29.266 28.738 0.006 0.000 1.201 131 Q HN 0.732 nan 8.270 nan 0.000 0.389 132 D N 1.026 121.479 120.400 0.087 0.000 2.955 132 D HA -0.257 4.383 4.640 0.000 0.000 0.226 132 D C 0.910 177.066 176.300 -0.241 0.000 1.178 132 D CA 1.501 55.382 54.000 -0.198 0.000 0.808 132 D CB -1.356 39.335 40.800 -0.182 0.000 1.099 132 D HN 0.949 nan 8.370 nan 0.000 0.421 133 H N -0.010 119.051 119.070 -0.015 0.000 2.489 133 H HA -0.144 4.412 4.556 0.000 0.000 0.293 133 H C 1.709 177.033 175.328 -0.007 0.000 1.066 133 H CA 1.946 57.991 56.048 -0.004 0.000 1.305 133 H CB -0.576 29.222 29.762 0.061 0.000 1.386 133 H HN 0.645 nan 8.280 nan 0.000 0.551 134 H N 0.083 118.607 119.070 -0.911 0.000 2.548 134 H HA 0.235 4.791 4.556 0.000 0.000 0.268 134 H C 1.628 176.806 175.328 -0.250 0.000 0.975 134 H CA 0.203 55.880 56.048 -0.619 0.000 1.195 134 H CB 0.102 29.522 29.762 -0.571 0.000 1.397 134 H HN 0.229 nan 8.280 nan 0.000 0.572 135 K N -0.413 119.568 120.400 -0.697 0.000 2.379 135 K HA 0.108 4.428 4.320 0.000 0.000 0.194 135 K C -0.087 176.389 176.600 -0.207 0.000 1.031 135 K CA 0.226 56.266 56.287 -0.412 0.000 1.037 135 K CB 0.497 32.738 32.500 -0.431 0.000 0.824 135 K HN 0.004 nan 8.250 nan 0.000 0.516 136 K N 0.575 120.871 120.400 -0.173 0.000 2.581 136 K HA 0.182 4.502 4.320 0.000 0.000 0.249 136 K C -0.220 176.347 176.600 -0.055 0.000 0.966 136 K CA -0.232 55.998 56.287 -0.094 0.000 0.811 136 K CB 1.341 33.791 32.500 -0.082 0.000 1.223 136 K HN -0.274 nan 8.250 nan 0.000 0.438 137 K N 1.529 121.909 120.400 -0.033 0.000 2.280 137 K HA -0.148 4.172 4.320 0.000 0.000 0.202 137 K C 1.086 177.686 176.600 -0.000 0.000 1.047 137 K CA 1.393 57.675 56.287 -0.008 0.000 0.942 137 K CB 0.094 32.591 32.500 -0.004 0.000 0.739 137 K HN 0.480 nan 8.250 nan 0.000 0.457 138 R N 0.092 120.586 120.500 -0.010 0.000 2.319 138 R HA 0.069 4.409 4.340 0.000 0.000 0.204 138 R C -0.245 176.052 176.300 -0.004 0.000 0.954 138 R CA 0.145 56.240 56.100 -0.007 0.000 1.066 138 R CB 0.180 30.471 30.300 -0.014 0.000 0.991 138 R HN -0.181 nan 8.270 nan 0.000 0.486 139 V N 2.400 122.315 119.914 0.001 0.000 2.326 139 V HA 0.203 4.323 4.120 0.000 0.000 0.281 139 V C 0.171 176.301 176.094 0.060 0.000 1.015 139 V CA -0.856 61.452 62.300 0.013 0.000 0.823 139 V CB 1.285 33.105 31.823 -0.006 0.000 1.009 139 V HN 0.451 nan 8.190 nan 0.000 0.436 140 S N 2.762 118.491 115.700 0.049 0.000 2.600 140 S HA 0.075 4.545 4.470 0.000 0.000 0.265 140 S C 1.257 175.901 174.600 0.074 0.000 1.325 140 S CA 0.428 58.666 58.200 0.063 0.000 1.002 140 S CB 1.255 64.475 63.200 0.032 0.000 0.921 140 S HN 0.682 nan 8.310 nan 0.000 0.554 141 T N 0.964 115.538 114.554 0.035 0.000 3.072 141 T HA 0.041 4.391 4.350 0.000 0.000 0.266 141 T C 0.954 175.634 174.700 -0.032 0.000 1.127 141 T CA 0.800 62.833 62.100 -0.112 0.000 1.107 141 T CB -0.651 68.113 68.868 -0.174 0.000 0.910 141 T HN 0.733 nan 8.240 nan 0.000 0.513 142 S N 1.741 117.451 115.700 0.017 0.000 2.544 142 S HA 0.022 4.492 4.470 0.000 0.000 0.290 142 S C -0.150 174.501 174.600 0.085 0.000 1.276 142 S CA -0.714 57.519 58.200 0.056 0.000 1.075 142 S CB -0.125 63.096 63.200 0.036 0.000 0.849 142 S HN 0.528 nan 8.310 nan 0.000 0.494 143 W N 7.154 128.441 121.300 -0.021 0.000 2.322 143 W HA 0.190 4.850 4.660 0.000 0.000 0.328 143 W C -0.376 176.138 176.519 -0.009 0.000 1.395 143 W CA -0.286 57.053 57.345 -0.010 0.000 1.267 143 W CB 0.321 29.770 29.460 -0.018 0.000 1.259 143 W HN 0.582 nan 8.180 nan 0.000 0.560 144 R N 5.191 125.105 120.500 -0.977 0.000 2.628 144 R HA 0.186 4.526 4.340 0.000 0.000 0.288 144 R C -0.478 175.154 176.300 -1.114 0.000 0.980 144 R CA -1.161 54.494 56.100 -0.741 0.000 0.891 144 R CB 1.998 32.069 30.300 -0.382 0.000 1.188 144 R HN 0.530 nan 8.270 nan 0.000 0.450 145 K N 4.215 124.283 120.400 -0.554 0.000 2.447 145 K HA 0.091 4.411 4.320 0.000 0.000 0.281 145 K C -1.881 174.560 176.600 -0.265 0.000 1.031 145 K CA -0.949 55.172 56.287 -0.278 0.000 1.019 145 K CB 0.446 32.939 32.500 -0.011 0.000 0.918 145 K HN 0.224 nan 8.250 nan 0.000 0.476 146 P HA 0.027 nan 4.420 nan 0.000 0.271 146 P C -0.704 176.561 177.300 -0.058 0.000 1.226 146 P CA 0.081 63.103 63.100 -0.130 0.000 0.765 146 P CB 0.812 32.482 31.700 -0.050 0.000 0.835 147 R N 1.924 122.387 120.500 -0.062 0.000 2.404 147 R HA 0.161 4.501 4.340 0.000 0.000 0.237 147 R C 1.227 177.514 176.300 -0.021 0.000 0.907 147 R CA -0.149 55.931 56.100 -0.033 0.000 1.063 147 R CB 0.427 30.703 30.300 -0.040 0.000 1.134 147 R HN 0.518 nan 8.270 nan 0.000 0.529 148 G N 1.473 110.258 108.800 -0.025 0.000 2.353 148 G HA2 -0.072 3.888 3.960 0.000 0.000 0.239 148 G HA3 -0.072 3.888 3.960 0.000 0.000 0.239 148 G C 0.785 175.682 174.900 -0.004 0.000 1.295 148 G CA -0.307 44.784 45.100 -0.016 0.000 0.884 148 G HN 0.061 nan 8.290 nan 0.000 0.537 149 Q N 1.470 121.269 119.800 -0.002 0.000 2.135 149 Q HA -0.082 4.258 4.340 0.000 0.000 0.204 149 Q C 2.442 178.446 176.000 0.006 0.000 0.981 149 Q CA 1.195 57.000 55.803 0.003 0.000 0.856 149 Q CB -0.107 28.632 28.738 0.002 0.000 0.902 149 Q HN 0.705 nan 8.270 nan 0.000 0.425 150 L N 0.325 121.550 121.223 0.004 0.000 2.607 150 L HA 0.151 4.491 4.340 0.000 0.000 0.228 150 L C 0.970 177.845 176.870 0.009 0.000 1.123 150 L CA -0.367 54.476 54.840 0.006 0.000 0.890 150 L CB 0.185 42.245 42.059 0.003 0.000 1.103 150 L HN -0.094 nan 8.230 nan 0.000 0.468 151 S N 0.850 116.554 115.700 0.007 0.000 2.673 151 S HA -0.064 4.406 4.470 0.000 0.000 0.308 151 S C 1.488 176.102 174.600 0.023 0.000 1.246 151 S CA -0.252 57.953 58.200 0.009 0.000 1.077 151 S CB 0.403 63.605 63.200 0.004 0.000 0.814 151 S HN 0.164 nan 8.310 nan 0.000 0.503 152 K N 4.196 124.612 120.400 0.026 0.000 2.057 152 K HA -0.149 4.171 4.320 0.000 0.000 0.207 152 K C 2.102 178.733 176.600 0.051 0.000 1.049 152 K CA 1.578 57.887 56.287 0.035 0.000 0.931 152 K CB -0.545 31.975 32.500 0.034 0.000 0.714 152 K HN 0.841 nan 8.250 nan 0.000 0.440 153 Q N 0.922 120.758 119.800 0.061 0.000 2.079 153 Q HA -0.120 4.220 4.340 0.000 0.000 0.200 153 Q C 2.317 178.377 176.000 0.100 0.000 0.974 153 Q CA 1.124 56.982 55.803 0.091 0.000 0.840 153 Q CB 0.038 28.843 28.738 0.110 0.000 0.898 153 Q HN 0.192 nan 8.270 nan 0.000 0.430 154 R N 0.247 120.792 120.500 0.075 0.000 2.091 154 R HA -0.135 4.205 4.340 0.000 0.000 0.238 154 R C 1.919 178.262 176.300 0.072 0.000 1.136 154 R CA 1.593 57.738 56.100 0.076 0.000 0.959 154 R CB -0.033 30.293 30.300 0.045 0.000 0.856 154 R HN 0.190 nan 8.270 nan 0.000 0.437 155 R N -0.679 119.854 120.500 0.057 0.000 2.339 155 R HA 0.030 4.370 4.340 0.000 0.000 0.199 155 R C 0.667 177.002 176.300 0.058 0.000 1.018 155 R CA 0.583 56.712 56.100 0.050 0.000 1.036 155 R CB 0.147 30.469 30.300 0.037 0.000 0.899 155 R HN 0.519 nan 8.270 nan 0.000 0.473 156 G N 1.725 110.568 108.800 0.073 0.000 2.298 156 G HA2 -0.269 3.691 3.960 0.000 0.000 0.287 156 G HA3 -0.269 3.691 3.960 0.000 0.000 0.287 156 G C -0.054 174.883 174.900 0.063 0.000 1.075 156 G CA -0.260 44.887 45.100 0.079 0.000 0.960 156 G HN 0.249 nan 8.290 nan 0.000 0.502 157 I N 0.246 120.850 120.570 0.057 0.000 2.371 157 I HA 0.195 4.365 4.170 0.000 0.000 0.290 157 I C 1.152 177.295 176.117 0.045 0.000 1.028 157 I CA -0.604 60.723 61.300 0.045 0.000 1.345 157 I CB 1.170 39.193 38.000 0.038 0.000 1.407 157 I HN 0.172 nan 8.210 nan 0.000 0.501 158 K N 5.468 125.891 120.400 0.037 0.000 2.437 158 K HA 0.081 4.401 4.320 0.000 0.000 0.277 158 K C 0.863 177.479 176.600 0.026 0.000 1.073 158 K CA 1.146 57.452 56.287 0.031 0.000 1.105 158 K CB 0.012 32.527 32.500 0.024 0.000 0.881 158 K HN 0.975 nan 8.250 nan 0.000 0.475 159 G N 4.163 112.978 108.800 0.025 0.000 2.316 159 G HA2 -0.158 3.802 3.960 0.000 0.000 0.203 159 G HA3 -0.158 3.802 3.960 0.000 0.000 0.203 159 G C 0.475 175.392 174.900 0.029 0.000 0.999 159 G CA -0.391 44.720 45.100 0.018 0.000 0.649 159 G HN 0.561 nan 8.290 nan 0.000 0.489 160 K N 1.605 122.033 120.400 0.046 0.000 2.437 160 K HA 0.468 4.788 4.320 0.000 0.000 0.198 160 K C 1.187 177.838 176.600 0.086 0.000 1.024 160 K CA 0.721 57.049 56.287 0.068 0.000 1.148 160 K CB -0.002 32.541 32.500 0.072 0.000 0.860 160 K HN 1.705 nan 8.250 nan 0.000 0.515 161 G N 1.663 110.496 108.800 0.055 0.000 2.716 161 G HA2 -0.180 3.780 3.960 0.000 0.000 0.686 161 G HA3 -0.180 3.780 3.960 0.000 0.000 0.686 161 G C -0.991 173.942 174.900 0.054 0.000 1.337 161 G CA -0.840 44.283 45.100 0.038 0.000 0.829 161 G HN 0.183 nan 8.290 nan 0.000 0.599 162 D N -0.042 120.326 120.400 -0.052 0.000 2.339 162 D HA 0.486 5.126 4.640 0.000 0.000 0.245 162 D C 0.561 176.909 176.300 0.080 0.000 1.115 162 D CA 0.691 54.674 54.000 -0.028 0.000 0.917 162 D CB 1.532 42.189 40.800 -0.239 0.000 1.192 162 D HN 0.451 nan 8.370 nan 0.000 0.428 163 T N 0.572 115.240 114.554 0.191 0.000 2.794 163 T HA 0.225 4.575 4.350 0.000 0.000 0.280 163 T C -0.041 174.691 174.700 0.053 0.000 0.987 163 T CA -0.723 61.529 62.100 0.254 0.000 0.993 163 T CB 0.791 69.847 68.868 0.312 0.000 0.939 163 T HN 0.035 nan 8.240 nan 0.000 0.449 164 V N 6.241 125.922 119.914 -0.389 0.000 2.555 164 V HA 0.103 4.223 4.120 0.000 0.000 0.299 164 V C 0.535 176.522 176.094 -0.178 0.000 1.012 164 V CA 0.865 62.751 62.300 -0.689 0.000 1.180 164 V CB -0.416 30.811 31.823 -0.994 0.000 0.887 164 V HN 0.857 nan 8.190 nan 0.000 0.476 165 E N 2.754 122.955 120.200 0.001 0.000 2.367 165 E HA 0.595 4.945 4.350 0.000 0.000 0.273 165 E C 0.710 177.395 176.600 0.141 0.000 0.903 165 E CA -0.365 56.123 56.400 0.146 0.000 0.764 165 E CB 1.927 31.788 29.700 0.267 0.000 1.252 165 E HN 0.522 nan 8.360 nan 0.000 0.446 166 A N 1.595 124.452 122.820 0.062 0.000 2.024 166 A HA -0.129 4.191 4.320 0.000 0.000 0.220 166 A C 1.914 179.520 177.584 0.036 0.000 1.164 166 A CA 1.959 54.015 52.037 0.032 0.000 0.643 166 A CB -0.944 18.063 19.000 0.011 0.000 0.806 166 A HN 0.736 nan 8.150 nan 0.000 0.451 167 G N -1.836 106.973 108.800 0.015 0.000 2.501 167 G HA2 -0.136 3.824 3.960 0.000 0.000 0.220 167 G HA3 -0.136 3.824 3.960 0.000 0.000 0.220 167 G C 1.024 175.821 174.900 -0.172 0.000 1.114 167 G CA 0.849 45.886 45.100 -0.104 0.000 0.757 167 G HN 0.506 nan 8.290 nan 0.000 0.559 168 F N 0.466 120.413 119.950 -0.005 0.000 2.765 168 F HA 0.333 4.860 4.527 0.000 0.000 0.302 168 F C 1.460 177.255 175.800 -0.009 0.000 1.111 168 F CA -0.450 57.563 58.000 0.022 0.000 1.359 168 F CB 0.259 39.310 39.000 0.085 0.000 1.097 168 F HN -0.189 nan 8.300 nan 0.000 0.577 169 R N 1.317 121.883 120.500 0.109 0.000 2.698 169 R HA 0.048 4.388 4.340 0.000 0.000 0.266 169 R C 0.782 177.110 176.300 0.047 0.000 1.026 169 R CA 0.157 56.288 56.100 0.052 0.000 1.102 169 R CB 0.222 30.533 30.300 0.018 0.000 0.978 169 R HN 0.212 nan 8.270 nan 0.000 0.436 170 S N 2.404 118.127 115.700 0.038 0.000 2.634 170 S HA 0.404 4.874 4.470 0.000 0.000 0.261 170 S C -2.311 172.301 174.600 0.020 0.000 1.271 170 S CA -1.248 56.972 58.200 0.034 0.000 0.985 170 S CB 0.559 63.779 63.200 0.033 0.000 0.968 170 S HN 0.293 nan 8.310 nan 0.000 0.568 171 P HA 0.288 nan 4.420 nan 0.000 0.276 171 P C 0.669 177.976 177.300 0.011 0.000 1.243 171 P CA -0.190 62.916 63.100 0.011 0.000 0.768 171 P CB 0.410 32.116 31.700 0.010 0.000 0.856 172 T N 2.811 117.370 114.554 0.007 0.000 2.653 172 T HA -0.315 4.035 4.350 0.000 0.000 0.267 172 T C 1.750 176.456 174.700 0.009 0.000 1.037 172 T CA 2.366 64.471 62.100 0.007 0.000 1.159 172 T CB -0.693 68.178 68.868 0.004 0.000 0.859 172 T HN 0.500 nan 8.240 nan 0.000 0.449 173 A N 0.037 122.861 122.820 0.007 0.000 2.076 173 A HA 0.006 4.326 4.320 0.000 0.000 0.220 173 A C 2.163 179.753 177.584 0.010 0.000 1.160 173 A CA 1.631 53.672 52.037 0.007 0.000 0.653 173 A CB -0.269 18.733 19.000 0.003 0.000 0.801 173 A HN 0.471 nan 8.150 nan 0.000 0.455 174 V N -2.044 117.879 119.914 0.015 0.000 3.426 174 V HA 0.173 4.293 4.120 0.000 0.000 0.279 174 V C 0.881 176.991 176.094 0.027 0.000 1.544 174 V CA -0.206 62.106 62.300 0.020 0.000 1.017 174 V CB -0.525 31.310 31.823 0.020 0.000 0.821 174 V HN 0.520 nan 8.190 nan 0.000 0.432 175 R N 1.999 122.513 120.500 0.023 0.000 2.486 175 R HA 0.178 4.518 4.340 0.000 0.000 0.304 175 R C 1.314 177.631 176.300 0.029 0.000 0.913 175 R CA 1.524 57.639 56.100 0.024 0.000 1.124 175 R CB -0.377 29.934 30.300 0.017 0.000 0.891 175 R HN 0.684 nan 8.270 nan 0.000 0.410 176 G N 3.088 111.907 108.800 0.032 0.000 2.157 176 G HA2 -0.273 3.687 3.960 0.000 0.000 0.239 176 G HA3 -0.273 3.687 3.960 0.000 0.000 0.239 176 G C -0.167 174.768 174.900 0.059 0.000 0.982 176 G CA 0.173 45.297 45.100 0.039 0.000 0.650 176 G HN 0.575 nan 8.290 nan 0.000 0.527 177 K N 0.437 120.876 120.400 0.064 0.000 2.118 177 K HA 0.366 4.686 4.320 0.000 0.000 0.264 177 K C 0.536 177.211 176.600 0.124 0.000 1.000 177 K CA -0.832 55.516 56.287 0.101 0.000 0.929 177 K CB 0.766 33.317 32.500 0.084 0.000 1.021 177 K HN 0.350 nan 8.250 nan 0.000 0.463 178 H N 3.881 123.001 119.070 0.083 0.000 2.852 178 H HA 0.006 4.562 4.556 0.000 0.000 0.362 178 H C -1.633 173.743 175.328 0.079 0.000 1.122 178 H CA -1.133 54.967 56.048 0.087 0.000 1.419 178 H CB 1.136 30.972 29.762 0.123 0.000 1.401 178 H HN 0.397 nan 8.280 nan 0.000 0.609 179 P HA -0.170 nan 4.420 nan 0.000 0.223 179 P C 1.333 178.694 177.300 0.101 0.000 1.144 179 P CA 1.503 64.571 63.100 -0.053 0.000 0.783 179 P CB 0.097 31.720 31.700 -0.129 0.000 0.771 180 S N -1.074 114.852 115.700 0.376 0.000 2.428 180 S HA 0.107 4.577 4.470 0.000 0.000 0.230 180 S C 1.825 176.490 174.600 0.107 0.000 1.014 180 S CA 1.402 59.781 58.200 0.298 0.000 0.957 180 S CB -1.087 62.382 63.200 0.448 0.000 0.784 180 S HN 0.319 nan 8.310 nan 0.000 0.499 181 G N -0.264 108.612 108.800 0.127 0.000 2.284 181 G HA2 -0.140 3.820 3.960 0.000 0.000 0.201 181 G HA3 -0.140 3.820 3.960 0.000 0.000 0.201 181 G C 0.045 174.938 174.900 -0.012 0.000 0.998 181 G CA -0.236 44.861 45.100 -0.005 0.000 0.651 181 G HN 0.466 nan 8.290 nan 0.000 0.489 182 F N 1.673 121.656 119.950 0.054 0.000 2.535 182 F HA 0.476 5.003 4.527 0.000 0.000 0.332 182 F C 0.975 176.798 175.800 0.037 0.000 1.208 182 F CA 0.244 58.254 58.000 0.016 0.000 1.330 182 F CB 0.543 39.515 39.000 -0.045 0.000 1.167 182 F HN -0.118 nan 8.300 nan 0.000 0.597 183 E N 1.724 122.095 120.200 0.286 0.000 2.113 183 E HA 0.155 4.505 4.350 0.000 0.000 0.273 183 E C -0.702 175.970 176.600 0.120 0.000 0.924 183 E CA -0.413 56.082 56.400 0.158 0.000 0.764 183 E CB 1.273 31.038 29.700 0.108 0.000 1.104 183 E HN 0.545 nan 8.360 nan 0.000 0.406 184 E N 1.262 121.517 120.200 0.091 0.000 2.373 184 E HA 0.207 4.557 4.350 0.000 0.000 0.267 184 E C -0.492 176.111 176.600 0.004 0.000 1.032 184 E CA -0.138 56.281 56.400 0.031 0.000 0.889 184 E CB 1.376 31.106 29.700 0.051 0.000 0.984 184 E HN 0.093 nan 8.360 nan 0.000 0.425 185 V N 3.606 123.498 119.914 -0.037 0.000 2.443 185 V HA 0.205 4.325 4.120 0.000 0.000 0.293 185 V C -0.098 175.945 176.094 -0.084 0.000 1.021 185 V CA -0.828 61.444 62.300 -0.048 0.000 0.848 185 V CB 1.485 33.277 31.823 -0.052 0.000 0.998 185 V HN 0.541 nan 8.190 nan 0.000 0.424 186 R N 3.531 123.977 120.500 -0.091 0.000 2.370 186 R HA 0.466 4.806 4.340 0.000 0.000 0.309 186 R C -0.909 175.214 176.300 -0.295 0.000 1.059 186 R CA 0.277 56.273 56.100 -0.172 0.000 0.981 186 R CB 0.946 31.174 30.300 -0.119 0.000 0.972 186 R HN 0.526 nan 8.270 nan 0.000 0.437 187 V N 6.012 125.709 119.914 -0.361 0.000 2.588 187 V HA 0.343 4.463 4.120 0.000 0.000 0.304 187 V C -0.287 175.557 176.094 -0.417 0.000 1.042 187 V CA -0.393 61.708 62.300 -0.332 0.000 0.877 187 V CB 1.747 33.475 31.823 -0.158 0.000 0.996 187 V HN 0.993 nan 8.190 nan 0.000 0.425 188 H N 5.765 124.831 119.070 -0.007 0.000 2.750 188 H HA 0.316 4.872 4.556 0.000 0.000 0.263 188 H C 0.514 175.838 175.328 -0.006 0.000 0.964 188 H CA 0.642 56.687 56.048 -0.005 0.000 1.205 188 H CB 0.665 30.425 29.762 -0.002 0.000 1.454 188 H HN 0.832 nan 8.280 nan 0.000 0.503 189 N N -1.090 117.657 118.700 0.077 0.000 3.364 189 N HA 0.044 4.784 4.740 0.000 0.000 0.294 189 N C 0.358 175.877 175.510 0.014 0.000 1.562 189 N CA -0.453 52.623 53.050 0.044 0.000 0.862 189 N CB 1.689 40.207 38.487 0.053 0.000 1.691 189 N HN -0.248 nan 8.380 nan 0.000 0.572 190 V N 0.480 120.399 119.914 0.008 0.000 2.379 190 V HA -0.161 3.959 4.120 0.000 0.000 0.245 190 V C 1.697 177.790 176.094 -0.000 0.000 1.044 190 V CA 1.700 63.999 62.300 -0.002 0.000 1.036 190 V CB -0.781 31.040 31.823 -0.003 0.000 0.664 190 V HN 0.657 nan 8.190 nan 0.000 0.453 191 D N 0.274 120.678 120.400 0.008 0.000 2.271 191 D HA -0.187 4.453 4.640 0.000 0.000 0.207 191 D C 1.691 177.996 176.300 0.008 0.000 0.983 191 D CA 1.232 55.237 54.000 0.009 0.000 0.878 191 D CB -0.155 40.653 40.800 0.014 0.000 0.920 191 D HN 0.452 nan 8.370 nan 0.000 0.479 192 D N -0.170 120.235 120.400 0.009 0.000 2.317 192 D HA -0.018 4.622 4.640 0.000 0.000 0.211 192 D C 2.154 178.443 176.300 -0.018 0.000 0.966 192 D CA 0.101 54.102 54.000 0.000 0.000 0.876 192 D CB 0.137 40.933 40.800 -0.007 0.000 0.927 192 D HN 0.309 nan 8.370 nan 0.000 0.519 193 L N 0.404 121.614 121.223 -0.020 0.000 2.313 193 L HA 0.031 4.371 4.340 0.000 0.000 0.214 193 L C 1.118 177.977 176.870 -0.018 0.000 1.119 193 L CA 0.218 55.042 54.840 -0.027 0.000 0.809 193 L CB -0.077 41.964 42.059 -0.030 0.000 0.933 193 L HN -0.094 nan 8.230 nan 0.000 0.449 194 E N 0.391 120.585 120.200 -0.010 0.000 2.265 194 E HA 0.239 4.589 4.350 0.000 0.000 0.272 194 E C 0.847 177.445 176.600 -0.003 0.000 1.067 194 E CA 0.713 57.109 56.400 -0.005 0.000 0.900 194 E CB 0.326 30.025 29.700 -0.002 0.000 1.017 194 E HN 0.293 nan 8.360 nan 0.000 0.431 195 G N 2.906 111.704 108.800 -0.003 0.000 2.211 195 G HA2 -0.221 3.739 3.960 0.000 0.000 0.201 195 G HA3 -0.221 3.739 3.960 0.000 0.000 0.201 195 G C -0.044 174.857 174.900 0.001 0.000 0.997 195 G CA -0.073 45.028 45.100 0.001 0.000 0.652 195 G HN 0.511 nan 8.290 nan 0.000 0.500 196 V N 1.574 121.485 119.914 -0.004 0.000 2.498 196 V HA 0.519 4.639 4.120 0.000 0.000 0.279 196 V C 0.039 176.135 176.094 0.003 0.000 1.048 196 V CA 0.005 62.303 62.300 -0.005 0.000 0.967 196 V CB 1.738 33.548 31.823 -0.022 0.000 0.988 196 V HN 0.348 nan 8.190 nan 0.000 0.473 197 D N 3.661 124.072 120.400 0.019 0.000 2.443 197 D HA 0.323 4.963 4.640 0.000 0.000 0.221 197 D C 1.265 177.601 176.300 0.061 0.000 1.097 197 D CA -0.062 53.958 54.000 0.033 0.000 0.865 197 D CB 1.288 42.110 40.800 0.037 0.000 1.034 197 D HN 0.579 nan 8.370 nan 0.000 0.511 198 G N 3.089 111.918 108.800 0.048 0.000 2.564 198 G HA2 -0.226 3.734 3.960 0.000 0.000 0.216 198 G HA3 -0.226 3.734 3.960 0.000 0.000 0.216 198 G C 1.016 176.035 174.900 0.198 0.000 1.124 198 G CA 0.245 45.392 45.100 0.077 0.000 0.764 198 G HN 0.498 nan 8.290 nan 0.000 0.550 199 D N -0.603 119.885 120.400 0.147 0.000 2.271 199 D HA 0.016 4.656 4.640 0.000 0.000 0.206 199 D C 2.148 178.515 176.300 0.112 0.000 0.967 199 D CA 0.931 55.005 54.000 0.122 0.000 0.867 199 D CB 0.381 41.210 40.800 0.048 0.000 0.960 199 D HN 0.228 nan 8.370 nan 0.000 0.509 200 T N 0.150 114.800 114.554 0.160 0.000 3.085 200 T HA 0.085 4.435 4.350 0.000 0.000 0.241 200 T C 0.518 175.427 174.700 0.349 0.000 0.988 200 T CA 0.015 62.192 62.100 0.128 0.000 1.117 200 T CB 1.043 69.953 68.868 0.069 0.000 0.978 200 T HN 0.022 nan 8.240 nan 0.000 0.454 201 E N 0.881 121.265 120.200 0.306 0.000 2.248 201 E HA 0.698 5.048 4.350 0.000 0.000 0.272 201 E C -0.868 175.733 176.600 0.000 0.000 1.008 201 E CA -0.724 55.814 56.400 0.231 0.000 0.856 201 E CB 1.774 31.521 29.700 0.077 0.000 1.120 201 E HN 0.323 nan 8.360 nan 0.000 0.397 202 A N 1.696 124.358 122.820 -0.262 0.000 2.380 202 A HA 0.603 4.923 4.320 0.000 0.000 0.315 202 A C -1.023 176.378 177.584 -0.305 0.000 1.101 202 A CA -0.669 50.978 52.037 -0.651 0.000 0.771 202 A CB 1.718 20.079 19.000 -1.065 0.000 1.287 202 A HN 0.391 nan 8.150 nan 0.000 0.436 203 V N 1.096 120.846 119.914 -0.275 0.000 2.667 203 V HA 0.702 4.822 4.120 0.000 0.000 0.308 203 V C -0.094 175.908 176.094 -0.155 0.000 1.048 203 V CA -0.712 61.484 62.300 -0.174 0.000 0.928 203 V CB 1.694 33.432 31.823 -0.142 0.000 1.004 203 V HN 0.921 nan 8.190 nan 0.000 0.444 204 R N 5.423 125.851 120.500 -0.120 0.000 2.451 204 R HA 0.538 4.878 4.340 0.000 0.000 0.307 204 R C -1.146 175.095 176.300 -0.100 0.000 0.965 204 R CA -0.603 55.442 56.100 -0.092 0.000 0.865 204 R CB 1.138 31.402 30.300 -0.060 0.000 1.174 204 R HN 0.718 nan 8.270 nan 0.000 0.455 205 I N 4.126 124.649 120.570 -0.078 0.000 2.471 205 I HA 0.183 4.353 4.170 0.000 0.000 0.286 205 I C 0.990 177.080 176.117 -0.045 0.000 1.079 205 I CA -0.292 60.963 61.300 -0.073 0.000 1.398 205 I CB 1.370 39.345 38.000 -0.042 0.000 1.403 205 I HN 0.706 nan 8.210 nan 0.000 0.530 206 A N 4.721 127.511 122.820 -0.051 0.000 2.555 206 A HA 0.047 4.367 4.320 0.000 0.000 0.233 206 A C 1.439 179.052 177.584 0.050 0.000 1.060 206 A CA 0.416 52.477 52.037 0.040 0.000 0.759 206 A CB 0.145 19.278 19.000 0.222 0.000 0.995 206 A HN 0.925 nan 8.150 nan 0.000 0.506 207 S N 1.443 117.174 115.700 0.052 0.000 2.406 207 S HA -0.138 4.332 4.470 0.000 0.000 0.228 207 S C 1.637 176.262 174.600 0.042 0.000 1.020 207 S CA 1.296 59.520 58.200 0.040 0.000 0.965 207 S CB -0.290 62.931 63.200 0.035 0.000 0.798 207 S HN 0.743 nan 8.310 nan 0.000 0.488 208 K N 1.034 121.466 120.400 0.053 0.000 2.103 208 K HA 0.028 4.348 4.320 0.000 0.000 0.207 208 K C 0.112 176.737 176.600 0.042 0.000 1.048 208 K CA 0.717 57.030 56.287 0.043 0.000 0.930 208 K CB -0.564 31.961 32.500 0.042 0.000 0.716 208 K HN 0.237 nan 8.250 nan 0.000 0.444 209 V N 2.179 122.127 119.914 0.057 0.000 2.539 209 V HA -0.068 4.052 4.120 0.000 0.000 0.300 209 V C 1.046 177.158 176.094 0.030 0.000 1.019 209 V CA 0.239 62.568 62.300 0.047 0.000 1.160 209 V CB 0.222 32.076 31.823 0.051 0.000 0.901 209 V HN 0.329 nan 8.190 nan 0.000 0.481 210 G N 3.541 112.355 108.800 0.023 0.000 2.634 210 G HA2 0.401 4.361 3.960 0.000 0.000 0.255 210 G HA3 0.401 4.361 3.960 0.000 0.000 0.255 210 G C 1.085 175.994 174.900 0.015 0.000 1.205 210 G CA -0.044 45.066 45.100 0.018 0.000 0.884 210 G HN 1.050 nan 8.290 nan 0.000 0.549 211 A N 0.358 123.187 122.820 0.014 0.000 1.940 211 A HA -0.120 4.200 4.320 0.000 0.000 0.219 211 A C 2.334 179.923 177.584 0.009 0.000 1.176 211 A CA 1.936 53.981 52.037 0.013 0.000 0.631 211 A CB -0.398 18.610 19.000 0.014 0.000 0.814 211 A HN 0.692 nan 8.150 nan 0.000 0.446 212 R N -0.298 120.207 120.500 0.008 0.000 2.062 212 R HA -0.128 4.212 4.340 0.000 0.000 0.231 212 R C 2.265 178.568 176.300 0.005 0.000 1.136 212 R CA 1.893 57.997 56.100 0.006 0.000 0.948 212 R CB -0.293 30.011 30.300 0.006 0.000 0.845 212 R HN 0.497 nan 8.270 nan 0.000 0.430 213 K N 0.131 120.536 120.400 0.007 0.000 2.211 213 K HA -0.096 4.224 4.320 0.000 0.000 0.203 213 K C 2.193 178.796 176.600 0.004 0.000 1.050 213 K CA 0.988 57.280 56.287 0.007 0.000 0.945 213 K CB 0.082 32.590 32.500 0.013 0.000 0.732 213 K HN 0.133 nan 8.250 nan 0.000 0.451 214 R N 0.497 121.000 120.500 0.004 0.000 2.096 214 R HA -0.156 4.184 4.340 0.000 0.000 0.235 214 R C 2.181 178.475 176.300 -0.009 0.000 1.127 214 R CA 1.689 57.788 56.100 -0.002 0.000 0.968 214 R CB -0.094 30.208 30.300 0.003 0.000 0.861 214 R HN 0.344 nan 8.270 nan 0.000 0.440 215 E N 0.646 120.843 120.200 -0.006 0.000 2.038 215 E HA -0.237 4.113 4.350 0.000 0.000 0.195 215 E C 1.982 178.573 176.600 -0.014 0.000 1.000 215 E CA 1.375 57.769 56.400 -0.010 0.000 0.803 215 E CB 0.133 29.829 29.700 -0.006 0.000 0.750 215 E HN 0.246 nan 8.360 nan 0.000 0.448 216 R N 0.201 120.695 120.500 -0.010 0.000 2.088 216 R HA -0.147 4.193 4.340 0.000 0.000 0.232 216 R C 2.600 178.891 176.300 -0.016 0.000 1.136 216 R CA 1.841 57.934 56.100 -0.011 0.000 0.926 216 R CB -0.579 29.717 30.300 -0.006 0.000 0.837 216 R HN 0.283 nan 8.270 nan 0.000 0.429 217 I N 0.999 121.560 120.570 -0.015 0.000 2.236 217 I HA -0.322 3.848 4.170 0.000 0.000 0.249 217 I C 2.244 178.341 176.117 -0.033 0.000 1.102 217 I CA 1.534 62.820 61.300 -0.023 0.000 1.365 217 I CB -0.339 37.647 38.000 -0.022 0.000 1.051 217 I HN 0.310 nan 8.210 nan 0.000 0.420 218 E N 0.466 120.646 120.200 -0.034 0.000 2.072 218 E HA -0.246 4.104 4.350 0.000 0.000 0.191 218 E C 2.109 178.683 176.600 -0.044 0.000 0.985 218 E CA 1.454 57.827 56.400 -0.045 0.000 0.801 218 E CB -0.025 29.648 29.700 -0.044 0.000 0.750 218 E HN 0.647 nan 8.360 nan 0.000 0.452 219 E N 0.776 120.955 120.200 -0.035 0.000 2.107 219 E HA -0.206 4.144 4.350 0.000 0.000 0.191 219 E C 1.849 178.431 176.600 -0.030 0.000 0.982 219 E CA 0.978 57.358 56.400 -0.032 0.000 0.809 219 E CB -0.100 29.585 29.700 -0.025 0.000 0.756 219 E HN 0.037 nan 8.360 nan 0.000 0.459 220 E N 1.081 121.264 120.200 -0.027 0.000 2.150 220 E HA -0.083 4.267 4.350 0.000 0.000 0.193 220 E C 1.925 178.506 176.600 -0.031 0.000 0.985 220 E CA 1.400 57.785 56.400 -0.025 0.000 0.814 220 E CB -0.173 29.514 29.700 -0.021 0.000 0.752 220 E HN 0.425 nan 8.360 nan 0.000 0.466 221 A N 0.421 123.216 122.820 -0.040 0.000 1.898 221 A HA -0.194 4.126 4.320 0.000 0.000 0.216 221 A C 2.126 179.678 177.584 -0.052 0.000 1.181 221 A CA 1.587 53.593 52.037 -0.051 0.000 0.620 221 A CB -0.539 18.422 19.000 -0.066 0.000 0.819 221 A HN 0.352 nan 8.150 nan 0.000 0.442 222 E N 0.096 120.266 120.200 -0.051 0.000 2.038 222 E HA -0.254 4.096 4.350 0.000 0.000 0.195 222 E C 1.294 177.873 176.600 -0.035 0.000 1.000 222 E CA 1.544 57.916 56.400 -0.048 0.000 0.803 222 E CB -0.176 29.496 29.700 -0.046 0.000 0.750 222 E HN 0.543 nan 8.360 nan 0.000 0.448 223 D N -0.066 120.317 120.400 -0.029 0.000 2.182 223 D HA -0.161 4.479 4.640 0.000 0.000 0.201 223 D C 1.488 177.778 176.300 -0.018 0.000 0.986 223 D CA 1.249 55.237 54.000 -0.021 0.000 0.847 223 D CB -0.149 40.640 40.800 -0.018 0.000 0.942 223 D HN 0.280 nan 8.370 nan 0.000 0.467 224 A N -0.033 122.775 122.820 -0.021 0.000 2.259 224 A HA 0.368 4.688 4.320 0.000 0.000 0.208 224 A C 1.664 179.239 177.584 -0.015 0.000 1.201 224 A CA 0.901 52.928 52.037 -0.017 0.000 0.824 224 A CB -0.332 18.656 19.000 -0.020 0.000 0.838 224 A HN 0.230 nan 8.150 nan 0.000 0.485 225 G N -0.489 108.299 108.800 -0.019 0.000 2.198 225 G HA2 -0.236 3.724 3.960 0.000 0.000 0.260 225 G HA3 -0.236 3.724 3.960 0.000 0.000 0.260 225 G C -0.041 174.846 174.900 -0.022 0.000 1.025 225 G CA 0.482 45.574 45.100 -0.013 0.000 0.769 225 G HN 0.562 nan 8.290 nan 0.000 0.507 226 I N -0.033 120.505 120.570 -0.053 0.000 2.354 226 I HA 0.390 4.560 4.170 0.000 0.000 0.292 226 I C 0.874 176.898 176.117 -0.154 0.000 0.989 226 I CA -1.025 60.215 61.300 -0.100 0.000 1.188 226 I CB 1.493 39.434 38.000 -0.098 0.000 1.342 226 I HN 0.169 nan 8.210 nan 0.000 0.457 227 R N 5.317 125.662 120.500 -0.259 0.000 2.438 227 R HA 0.440 4.780 4.340 0.000 0.000 0.287 227 R C -1.277 174.847 176.300 -0.294 0.000 1.077 227 R CA -0.319 55.607 56.100 -0.290 0.000 1.034 227 R CB 1.030 31.072 30.300 -0.430 0.000 0.993 227 R HN 0.486 nan 8.270 nan 0.000 0.459 228 V N 7.475 127.264 119.914 -0.208 0.000 2.328 228 V HA 0.102 4.222 4.120 0.000 0.000 0.278 228 V C 1.295 177.294 176.094 -0.158 0.000 1.021 228 V CA -0.431 61.766 62.300 -0.172 0.000 0.838 228 V CB 1.395 33.147 31.823 -0.118 0.000 0.999 228 V HN 0.887 nan 8.190 nan 0.000 0.447 229 L N 3.499 124.615 121.223 -0.179 0.000 2.079 229 L HA -0.103 4.237 4.340 0.000 0.000 0.210 229 L C 1.315 178.164 176.870 -0.035 0.000 1.081 229 L CA 1.238 55.995 54.840 -0.140 0.000 0.752 229 L CB -0.191 41.771 42.059 -0.162 0.000 0.896 229 L HN 0.871 nan 8.230 nan 0.000 0.433 230 N N -0.109 118.577 118.700 -0.023 0.000 3.112 230 N HA 0.247 4.987 4.740 0.000 0.000 0.270 230 N C -2.722 172.804 175.510 0.027 0.000 1.385 230 N CA -1.450 51.616 53.050 0.027 0.000 0.986 230 N CB 0.047 38.548 38.487 0.023 0.000 1.261 230 N HN 0.084 nan 8.380 nan 0.000 0.495 231 P HA 0.157 nan 4.420 nan 0.000 0.276 231 P C -0.292 177.033 177.300 0.041 0.000 1.244 231 P CA -0.006 63.077 63.100 -0.028 0.000 0.801 231 P CB 1.055 32.669 31.700 -0.142 0.000 1.006 232 T N 1.941 116.485 114.554 -0.018 0.000 2.856 232 T HA 0.281 4.631 4.350 0.000 0.000 0.292 232 T C -0.568 174.123 174.700 -0.015 0.000 0.980 232 T CA 0.315 62.447 62.100 0.054 0.000 1.091 232 T CB -0.146 68.734 68.868 0.019 0.000 0.936 232 T HN 0.172 nan 8.240 nan 0.000 0.503 233 Y N 2.391 122.688 120.300 -0.005 0.000 2.385 233 Y HA 0.478 5.028 4.550 0.000 0.000 0.341 233 Y C 0.282 176.181 175.900 -0.003 0.000 0.965 233 Y CA -0.690 57.408 58.100 -0.004 0.000 1.180 233 Y CB 0.656 39.115 38.460 -0.001 0.000 1.139 233 Y HN 0.303 nan 8.280 nan 0.000 0.502 234 V N 2.854 122.805 119.914 0.060 0.000 3.093 234 V HA 0.471 4.591 4.120 0.000 0.000 0.320 234 V C -0.691 175.432 176.094 0.048 0.000 1.093 234 V CA -1.223 61.103 62.300 0.043 0.000 1.016 234 V CB 1.959 33.785 31.823 0.005 0.000 1.096 234 V HN 0.540 nan 8.190 nan 0.000 0.452 235 E N 1.071 121.293 120.200 0.036 0.000 2.109 235 E HA 0.618 4.968 4.350 0.000 0.000 0.278 235 E C -0.713 175.898 176.600 0.018 0.000 0.954 235 E CA -0.411 56.008 56.400 0.032 0.000 0.779 235 E CB 1.355 31.073 29.700 0.029 0.000 1.093 235 E HN 0.328 nan 8.360 nan 0.000 0.401 236 V N 0.000 119.923 119.914 0.015 0.000 2.409 236 V HA 0.000 4.120 4.120 0.000 0.000 0.244 236 V CA 0.000 62.304 62.300 0.007 0.000 1.235 236 V CB 0.000 31.823 31.823 -0.000 0.000 1.184 236 V HN 0.000 nan 8.190 nan 0.000 0.556