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 1vqm_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 0.019 0.000 1.109 95 T CA 0.000 62.109 62.100 0.015 0.000 1.349 95 T CB 0.000 68.875 68.868 0.012 0.000 0.612 96 E N 0.785 121.000 120.200 0.025 0.000 2.449 96 E HA 0.672 5.022 4.350 0.000 0.000 0.278 96 E C -1.547 175.083 176.600 0.050 0.000 0.992 96 E CA -1.164 55.256 56.400 0.034 0.000 0.807 96 E CB 1.058 30.777 29.700 0.032 0.000 1.350 96 E HN 0.084 nan 8.360 nan 0.000 0.462 97 L N 1.613 122.881 121.223 0.074 0.000 2.292 97 L HA 0.367 4.707 4.340 0.000 0.000 0.284 97 L C -0.156 176.810 176.870 0.161 0.000 1.065 97 L CA -0.285 54.633 54.840 0.130 0.000 0.806 97 L CB 1.025 43.182 42.059 0.164 0.000 1.175 97 L HN 0.493 nan 8.230 nan 0.000 0.431 98 Q N 2.312 122.179 119.800 0.112 0.000 2.372 98 Q HA 0.649 4.989 4.340 0.000 0.000 0.273 98 Q C -0.954 174.929 176.000 -0.195 0.000 1.078 98 Q CA -0.868 54.944 55.803 0.015 0.000 0.806 98 Q CB 2.842 31.572 28.738 -0.014 0.000 1.332 98 Q HN 0.728 nan 8.270 nan 0.000 0.435 99 A N 2.117 124.672 122.820 -0.441 0.000 2.327 99 A HA 0.498 4.818 4.320 0.000 0.000 0.283 99 A C -0.255 177.111 177.584 -0.363 0.000 1.127 99 A CA -0.433 51.131 52.037 -0.788 0.000 0.810 99 A CB 0.484 18.864 19.000 -1.033 0.000 1.066 99 A HN 0.669 nan 8.150 nan 0.000 0.492 100 R N 0.808 121.128 120.500 -0.300 0.000 2.582 100 R HA 0.504 4.844 4.340 0.000 0.000 0.271 100 R C 0.880 177.089 176.300 -0.151 0.000 1.078 100 R CA 1.070 57.067 56.100 -0.171 0.000 1.127 100 R CB 0.545 30.769 30.300 -0.127 0.000 1.038 100 R HN 1.589 nan 8.270 nan 0.000 0.500 101 G N 0.849 109.585 108.800 -0.107 0.000 2.760 101 G HA2 -0.247 3.713 3.960 0.000 0.000 0.246 101 G HA3 -0.247 3.713 3.960 0.000 0.000 0.246 101 G C -0.362 174.489 174.900 -0.082 0.000 1.359 101 G CA -0.914 44.131 45.100 -0.092 0.000 0.861 101 G HN 0.506 nan 8.290 nan 0.000 0.541 102 L N 1.273 122.452 121.223 -0.073 0.000 2.376 102 L HA 0.189 4.529 4.340 0.000 0.000 0.250 102 L C 2.121 178.960 176.870 -0.052 0.000 1.335 102 L CA 0.249 55.058 54.840 -0.052 0.000 1.214 102 L CB -0.603 41.430 42.059 -0.044 0.000 1.395 102 L HN 0.706 nan 8.230 nan 0.000 0.424 103 T N -0.125 114.398 114.554 -0.051 0.000 2.788 103 T HA -0.107 4.243 4.350 0.000 0.000 0.268 103 T C 1.606 176.311 174.700 0.008 0.000 1.044 103 T CA 1.349 63.428 62.100 -0.036 0.000 1.139 103 T CB 0.059 68.900 68.868 -0.045 0.000 0.867 103 T HN 0.446 nan 8.240 nan 0.000 0.454 104 E N 0.945 121.156 120.200 0.018 0.000 2.489 104 E HA 0.128 4.478 4.350 0.000 0.000 0.193 104 E C 0.712 177.352 176.600 0.067 0.000 1.057 104 E CA 0.023 56.448 56.400 0.041 0.000 0.866 104 E CB -0.007 29.710 29.700 0.029 0.000 0.916 104 E HN 0.459 nan 8.360 nan 0.000 0.500 105 K N 1.388 121.836 120.400 0.081 0.000 2.489 105 K HA 0.032 4.352 4.320 0.000 0.000 0.278 105 K C -0.413 176.345 176.600 0.265 0.000 1.000 105 K CA 0.596 56.970 56.287 0.145 0.000 1.012 105 K CB 0.474 33.059 32.500 0.143 0.000 0.903 105 K HN -0.198 nan 8.250 nan 0.000 0.485 106 T N 6.104 120.748 114.554 0.149 0.000 2.885 106 T HA 0.439 4.789 4.350 0.000 0.000 0.285 106 T C -2.441 172.106 174.700 -0.255 0.000 1.019 106 T CA -1.343 60.740 62.100 -0.029 0.000 1.010 106 T CB 1.743 70.576 68.868 -0.058 0.000 1.022 106 T HN 0.577 nan 8.240 nan 0.000 0.466 107 P HA 0.361 nan 4.420 nan 0.000 0.280 107 P C -1.462 175.640 177.300 -0.329 0.000 1.272 107 P CA -0.633 62.014 63.100 -0.756 0.000 0.819 107 P CB 0.834 31.737 31.700 -1.328 0.000 1.122 108 D N 1.311 121.593 120.400 -0.197 0.000 2.349 108 D HA 0.401 5.041 4.640 0.000 0.000 0.232 108 D C -0.369 175.869 176.300 -0.102 0.000 1.071 108 D CA -0.383 53.547 54.000 -0.116 0.000 0.832 108 D CB 1.178 41.940 40.800 -0.063 0.000 1.086 108 D HN 0.225 nan 8.370 nan 0.000 0.504 109 L N 1.203 122.369 121.223 -0.094 0.000 2.334 109 L HA 0.359 4.699 4.340 0.000 0.000 0.273 109 L C 1.041 177.883 176.870 -0.047 0.000 1.013 109 L CA -1.021 53.776 54.840 -0.071 0.000 0.816 109 L CB 1.881 43.892 42.059 -0.079 0.000 1.278 109 L HN 0.454 nan 8.230 nan 0.000 0.431 110 S N -0.612 115.067 115.700 -0.034 0.000 2.587 110 S HA 0.021 4.491 4.470 0.000 0.000 0.260 110 S C 0.566 175.151 174.600 -0.025 0.000 1.353 110 S CA -0.475 57.710 58.200 -0.025 0.000 0.995 110 S CB 0.680 63.869 63.200 -0.018 0.000 0.912 110 S HN 0.650 nan 8.310 nan 0.000 0.568 111 D N 0.616 121.004 120.400 -0.020 0.000 2.117 111 D HA -0.112 4.528 4.640 0.000 0.000 0.197 111 D C 1.799 178.089 176.300 -0.017 0.000 0.987 111 D CA 1.522 55.510 54.000 -0.019 0.000 0.829 111 D CB -0.295 40.495 40.800 -0.015 0.000 0.961 111 D HN 0.752 nan 8.370 nan 0.000 0.460 112 E N 1.174 121.366 120.200 -0.014 0.000 2.077 112 E HA -0.159 4.191 4.350 0.000 0.000 0.193 112 E C 1.328 177.921 176.600 -0.011 0.000 0.989 112 E CA 1.221 57.615 56.400 -0.010 0.000 0.800 112 E CB -0.092 29.603 29.700 -0.008 0.000 0.746 112 E HN 0.107 nan 8.360 nan 0.000 0.452 113 D N -0.733 119.658 120.400 -0.014 0.000 2.183 113 D HA -0.014 4.626 4.640 0.000 0.000 0.203 113 D C 1.611 177.899 176.300 -0.020 0.000 0.969 113 D CA 1.321 55.312 54.000 -0.015 0.000 0.842 113 D CB -0.287 40.502 40.800 -0.019 0.000 0.957 113 D HN 0.292 nan 8.370 nan 0.000 0.484 114 A N 0.331 123.135 122.820 -0.026 0.000 1.968 114 A HA -0.111 4.209 4.320 0.000 0.000 0.217 114 A C 2.125 179.696 177.584 -0.021 0.000 1.169 114 A CA 1.028 53.045 52.037 -0.032 0.000 0.638 114 A CB -0.323 18.654 19.000 -0.038 0.000 0.812 114 A HN 0.082 nan 8.150 nan 0.000 0.446 115 R N -0.293 120.199 120.500 -0.014 0.000 2.073 115 R HA 0.022 4.362 4.340 0.000 0.000 0.229 115 R C 1.848 178.148 176.300 0.001 0.000 1.120 115 R CA 1.257 57.352 56.100 -0.007 0.000 0.967 115 R CB -0.300 29.996 30.300 -0.006 0.000 0.862 115 R HN 0.511 nan 8.270 nan 0.000 0.436 116 L N 0.578 121.801 121.223 0.001 0.000 2.109 116 L HA -0.149 4.191 4.340 0.000 0.000 0.207 116 L C 2.415 179.295 176.870 0.016 0.000 1.086 116 L CA 0.483 55.327 54.840 0.008 0.000 0.760 116 L CB -0.418 41.645 42.059 0.005 0.000 0.910 116 L HN 0.264 nan 8.230 nan 0.000 0.437 117 L N -0.311 120.917 121.223 0.009 0.000 2.046 117 L HA -0.170 4.170 4.340 0.000 0.000 0.208 117 L C 2.422 179.310 176.870 0.030 0.000 1.077 117 L CA 1.959 56.808 54.840 0.015 0.000 0.747 117 L CB -0.635 41.419 42.059 -0.007 0.000 0.896 117 L HN 0.096 nan 8.230 nan 0.000 0.432 118 T N -1.059 113.504 114.554 0.015 0.000 2.821 118 T HA -0.209 4.141 4.350 0.000 0.000 0.267 118 T C 1.733 176.477 174.700 0.073 0.000 1.046 118 T CA 1.501 63.618 62.100 0.030 0.000 1.139 118 T CB -0.068 68.803 68.868 0.005 0.000 0.871 118 T HN 0.475 nan 8.240 nan 0.000 0.454 119 Q N 0.913 120.742 119.800 0.048 0.000 1.993 119 Q HA -0.121 4.219 4.340 0.000 0.000 0.202 119 Q C 2.528 178.562 176.000 0.056 0.000 0.984 119 Q CA 1.295 57.124 55.803 0.043 0.000 0.837 119 Q CB -0.093 28.659 28.738 0.024 0.000 0.902 119 Q HN 0.348 nan 8.270 nan 0.000 0.423 120 R N -0.352 120.183 120.500 0.059 0.000 2.113 120 R HA -0.254 4.086 4.340 0.000 0.000 0.244 120 R C 2.467 178.814 176.300 0.078 0.000 1.142 120 R CA 2.027 58.164 56.100 0.061 0.000 0.953 120 R CB -0.601 29.735 30.300 0.060 0.000 0.860 120 R HN 0.517 nan 8.270 nan 0.000 0.438 121 H N 0.079 119.151 119.070 0.004 0.000 2.457 121 H HA -0.081 4.475 4.556 0.000 0.000 0.294 121 H C 2.004 177.333 175.328 0.002 0.000 1.064 121 H CA 1.529 57.577 56.048 0.001 0.000 1.330 121 H CB 0.099 29.859 29.762 -0.003 0.000 1.395 121 H HN 0.228 nan 8.280 nan 0.000 0.541 122 R N 0.233 120.768 120.500 0.058 0.000 2.075 122 R HA -0.027 4.313 4.340 0.000 0.000 0.220 122 R C 2.272 178.550 176.300 -0.037 0.000 1.118 122 R CA 1.021 57.123 56.100 0.004 0.000 0.986 122 R CB 0.044 30.378 30.300 0.056 0.000 0.884 122 R HN 0.148 nan 8.270 nan 0.000 0.439 123 V N 0.860 120.769 119.914 -0.009 0.000 2.453 123 V HA -0.004 4.117 4.120 0.000 0.000 0.247 123 V C 1.631 177.720 176.094 -0.008 0.000 1.048 123 V CA 1.340 63.636 62.300 -0.006 0.000 1.049 123 V CB -1.004 30.825 31.823 0.010 0.000 0.672 123 V HN 0.775 nan 8.190 nan 0.000 0.457 124 G N 1.281 110.073 108.800 -0.014 0.000 2.574 124 G HA2 -0.306 3.654 3.960 0.000 0.000 0.282 124 G HA3 -0.306 3.654 3.960 0.000 0.000 0.282 124 G C -0.085 174.842 174.900 0.046 0.000 1.257 124 G CA 0.721 45.813 45.100 -0.012 0.000 0.956 124 G HN 0.930 nan 8.290 nan 0.000 0.560 125 K N -1.133 119.286 120.400 0.031 0.000 2.642 125 K HA 0.610 4.930 4.320 0.000 0.000 0.290 125 K C -3.142 173.396 176.600 -0.104 0.000 1.006 125 K CA -1.218 55.108 56.287 0.065 0.000 0.869 125 K CB 1.403 34.012 32.500 0.182 0.000 1.499 125 K HN 0.652 nan 8.250 nan 0.000 0.403 126 P HA 0.108 nan 4.420 nan 0.000 0.274 126 P C -0.039 176.939 177.300 -0.536 0.000 1.246 126 P CA -0.306 62.449 63.100 -0.576 0.000 0.795 126 P CB 0.851 31.967 31.700 -0.974 0.000 1.006 127 Q N -0.142 119.460 119.800 -0.329 0.000 2.124 127 Q HA -0.085 4.255 4.340 0.000 0.000 0.202 127 Q C 0.056 176.042 176.000 -0.022 0.000 0.977 127 Q CA 0.824 56.548 55.803 -0.132 0.000 0.850 127 Q CB -0.452 28.245 28.738 -0.070 0.000 0.901 127 Q HN 0.461 nan 8.270 nan 0.000 0.429 128 F N 0.443 120.308 119.950 -0.141 0.000 3.080 128 F HA -0.222 4.305 4.527 0.000 0.000 0.292 128 F C -0.126 175.742 175.800 0.113 0.000 0.891 128 F CA -0.404 57.473 58.000 -0.204 0.000 1.086 128 F CB -1.502 37.220 39.000 -0.463 0.000 1.095 128 F HN 0.137 nan 8.300 nan 0.000 0.633 129 N N 1.051 119.926 118.700 0.292 0.000 2.515 129 N HA 0.257 4.997 4.740 0.000 0.000 0.279 129 N C 0.443 176.201 175.510 0.413 0.000 1.164 129 N CA -0.614 52.572 53.050 0.227 0.000 0.982 129 N CB 0.702 39.118 38.487 -0.118 0.000 1.170 129 N HN 0.304 nan 8.380 nan 0.000 0.474 130 R N 1.002 121.641 120.500 0.231 0.000 2.640 130 R HA -0.079 4.261 4.340 0.000 0.000 0.270 130 R C 0.368 176.758 176.300 0.149 0.000 1.024 130 R CA -0.154 55.971 56.100 0.041 0.000 1.085 130 R CB 0.418 30.682 30.300 -0.059 0.000 0.963 130 R HN 0.572 nan 8.270 nan 0.000 0.426 131 Q N 3.434 123.235 119.800 0.002 0.000 2.286 131 Q HA -0.125 4.215 4.340 0.000 0.000 0.290 131 Q C -0.778 175.250 176.000 0.047 0.000 1.049 131 Q CA 0.301 56.142 55.803 0.063 0.000 0.923 131 Q CB 0.551 29.282 28.738 -0.012 0.000 1.183 131 Q HN 0.712 nan 8.270 nan 0.000 0.383 132 D N 1.124 121.558 120.400 0.057 0.000 2.983 132 D HA -0.261 4.379 4.640 0.000 0.000 0.225 132 D C 0.868 177.023 176.300 -0.242 0.000 1.174 132 D CA 1.510 55.397 54.000 -0.189 0.000 0.831 132 D CB -1.450 39.244 40.800 -0.176 0.000 1.104 132 D HN 0.961 nan 8.370 nan 0.000 0.421 133 H N 0.014 119.081 119.070 -0.006 0.000 2.456 133 H HA -0.154 4.402 4.556 0.000 0.000 0.296 133 H C 1.775 177.100 175.328 -0.005 0.000 1.079 133 H CA 1.960 58.008 56.048 0.000 0.000 1.322 133 H CB -0.595 29.203 29.762 0.059 0.000 1.388 133 H HN 0.642 nan 8.280 nan 0.000 0.538 134 H N 0.312 118.841 119.070 -0.902 0.000 2.547 134 H HA 0.193 4.749 4.556 0.000 0.000 0.272 134 H C 1.653 176.846 175.328 -0.224 0.000 0.989 134 H CA 0.463 56.178 56.048 -0.556 0.000 1.214 134 H CB 0.028 29.466 29.762 -0.540 0.000 1.389 134 H HN 0.257 nan 8.280 nan 0.000 0.577 135 K N -0.502 119.477 120.400 -0.701 0.000 2.379 135 K HA 0.108 4.429 4.320 0.000 0.000 0.194 135 K C -0.097 176.380 176.600 -0.205 0.000 1.031 135 K CA 0.236 56.266 56.287 -0.428 0.000 1.037 135 K CB 0.519 32.738 32.500 -0.467 0.000 0.824 135 K HN -0.001 nan 8.250 nan 0.000 0.516 136 K N 0.483 120.786 120.400 -0.161 0.000 2.581 136 K HA 0.179 4.499 4.320 0.000 0.000 0.249 136 K C -0.221 176.355 176.600 -0.040 0.000 0.966 136 K CA -0.231 56.006 56.287 -0.084 0.000 0.811 136 K CB 1.169 33.622 32.500 -0.078 0.000 1.223 136 K HN -0.264 nan 8.250 nan 0.000 0.438 137 K N 1.649 122.036 120.400 -0.021 0.000 2.152 137 K HA -0.193 4.127 4.320 0.000 0.000 0.206 137 K C 1.249 177.854 176.600 0.008 0.000 1.048 137 K CA 1.735 58.025 56.287 0.004 0.000 0.933 137 K CB 0.047 32.550 32.500 0.004 0.000 0.721 137 K HN 0.526 nan 8.250 nan 0.000 0.447 138 R N 0.444 120.942 120.500 -0.004 0.000 2.316 138 R HA 0.022 4.362 4.340 0.000 0.000 0.202 138 R C 0.062 176.362 176.300 -0.000 0.000 1.029 138 R CA 0.377 56.476 56.100 -0.003 0.000 1.018 138 R CB -0.026 30.268 30.300 -0.010 0.000 0.888 138 R HN -0.159 nan 8.270 nan 0.000 0.471 139 V N 2.782 122.698 119.914 0.005 0.000 2.311 139 V HA 0.166 4.286 4.120 0.000 0.000 0.275 139 V C 0.304 176.434 176.094 0.061 0.000 1.022 139 V CA -0.691 61.617 62.300 0.015 0.000 0.830 139 V CB 1.080 32.901 31.823 -0.003 0.000 1.012 139 V HN 0.447 nan 8.190 nan 0.000 0.452 140 S N 3.103 118.830 115.700 0.045 0.000 2.624 140 S HA 0.119 4.589 4.470 0.000 0.000 0.263 140 S C 1.305 175.936 174.600 0.052 0.000 1.287 140 S CA 0.363 58.595 58.200 0.053 0.000 0.990 140 S CB 1.291 64.506 63.200 0.024 0.000 0.950 140 S HN 0.606 nan 8.310 nan 0.000 0.561 141 T N 1.109 115.654 114.554 -0.015 0.000 2.915 141 T HA -0.004 4.346 4.350 0.000 0.000 0.269 141 T C 1.076 175.748 174.700 -0.047 0.000 1.071 141 T CA 1.246 63.246 62.100 -0.167 0.000 1.132 141 T CB -0.657 68.069 68.868 -0.238 0.000 0.878 141 T HN 0.790 nan 8.240 nan 0.000 0.479 142 S N 1.757 117.459 115.700 0.004 0.000 2.702 142 S HA -0.074 4.396 4.470 0.000 0.000 0.314 142 S C -0.135 174.518 174.600 0.088 0.000 1.244 142 S CA -0.495 57.736 58.200 0.052 0.000 1.058 142 S CB -0.181 63.038 63.200 0.031 0.000 0.783 142 S HN 0.487 nan 8.310 nan 0.000 0.503 143 W N 6.944 128.231 121.300 -0.022 0.000 2.223 143 W HA 0.247 4.907 4.660 0.000 0.000 0.334 143 W C -0.268 176.245 176.519 -0.010 0.000 1.334 143 W CA -0.373 56.966 57.345 -0.010 0.000 1.246 143 W CB 0.360 29.805 29.460 -0.024 0.000 1.184 143 W HN 0.605 nan 8.180 nan 0.000 0.563 144 R N 5.039 124.912 120.500 -1.046 0.000 2.621 144 R HA 0.160 4.500 4.340 0.000 0.000 0.284 144 R C -0.505 175.095 176.300 -1.166 0.000 0.998 144 R CA -1.123 54.513 56.100 -0.773 0.000 0.895 144 R CB 2.134 32.199 30.300 -0.392 0.000 1.195 144 R HN 0.537 nan 8.270 nan 0.000 0.450 145 K N 4.231 124.300 120.400 -0.551 0.000 2.447 145 K HA 0.082 4.402 4.320 0.000 0.000 0.281 145 K C -1.895 174.542 176.600 -0.270 0.000 1.031 145 K CA -0.911 55.230 56.287 -0.244 0.000 1.019 145 K CB 0.468 32.978 32.500 0.016 0.000 0.918 145 K HN 0.226 nan 8.250 nan 0.000 0.476 146 P HA 0.061 nan 4.420 nan 0.000 0.276 146 P C -0.628 176.636 177.300 -0.060 0.000 1.243 146 P CA -0.054 62.960 63.100 -0.143 0.000 0.768 146 P CB 0.947 32.605 31.700 -0.071 0.000 0.856 147 R N 2.046 122.508 120.500 -0.063 0.000 2.307 147 R HA 0.145 4.485 4.340 0.000 0.000 0.200 147 R C 1.312 177.600 176.300 -0.020 0.000 0.893 147 R CA -0.049 56.031 56.100 -0.033 0.000 1.042 147 R CB -0.037 30.240 30.300 -0.039 0.000 1.059 147 R HN 0.541 nan 8.270 nan 0.000 0.530 148 G N 1.761 110.546 108.800 -0.025 0.000 2.368 148 G HA2 -0.116 3.844 3.960 0.000 0.000 0.233 148 G HA3 -0.116 3.844 3.960 0.000 0.000 0.233 148 G C 0.770 175.667 174.900 -0.004 0.000 1.267 148 G CA -0.242 44.848 45.100 -0.016 0.000 0.873 148 G HN 0.105 nan 8.290 nan 0.000 0.539 149 Q N 1.304 121.102 119.800 -0.002 0.000 2.124 149 Q HA -0.060 4.280 4.340 0.000 0.000 0.202 149 Q C 2.436 178.440 176.000 0.007 0.000 0.977 149 Q CA 1.144 56.949 55.803 0.003 0.000 0.850 149 Q CB -0.079 28.660 28.738 0.002 0.000 0.901 149 Q HN 0.702 nan 8.270 nan 0.000 0.429 150 L N 0.429 121.654 121.223 0.004 0.000 2.607 150 L HA 0.171 4.511 4.340 0.000 0.000 0.228 150 L C 0.923 177.798 176.870 0.008 0.000 1.123 150 L CA -0.385 54.459 54.840 0.006 0.000 0.890 150 L CB 0.241 42.302 42.059 0.003 0.000 1.103 150 L HN -0.095 nan 8.230 nan 0.000 0.468 151 S N 0.818 116.522 115.700 0.007 0.000 2.626 151 S HA -0.056 4.414 4.470 0.000 0.000 0.303 151 S C 1.476 176.089 174.600 0.023 0.000 1.256 151 S CA -0.251 57.955 58.200 0.009 0.000 1.069 151 S CB 0.461 63.664 63.200 0.005 0.000 0.807 151 S HN 0.162 nan 8.310 nan 0.000 0.500 152 K N 4.135 124.551 120.400 0.025 0.000 2.057 152 K HA -0.118 4.202 4.320 0.000 0.000 0.206 152 K C 2.110 178.741 176.600 0.051 0.000 1.050 152 K CA 1.487 57.795 56.287 0.035 0.000 0.935 152 K CB -0.582 31.938 32.500 0.033 0.000 0.715 152 K HN 0.840 nan 8.250 nan 0.000 0.439 153 Q N 0.892 120.728 119.800 0.061 0.000 2.079 153 Q HA -0.119 4.222 4.340 0.000 0.000 0.200 153 Q C 2.296 178.357 176.000 0.102 0.000 0.974 153 Q CA 1.181 57.039 55.803 0.093 0.000 0.840 153 Q CB 0.052 28.857 28.738 0.111 0.000 0.898 153 Q HN 0.185 nan 8.270 nan 0.000 0.430 154 R N 0.164 120.710 120.500 0.076 0.000 2.105 154 R HA -0.124 4.216 4.340 0.000 0.000 0.239 154 R C 1.965 178.309 176.300 0.073 0.000 1.135 154 R CA 1.505 57.651 56.100 0.078 0.000 0.967 154 R CB 0.001 30.329 30.300 0.047 0.000 0.861 154 R HN 0.187 nan 8.270 nan 0.000 0.442 155 R N -0.925 119.610 120.500 0.057 0.000 2.316 155 R HA 0.025 4.365 4.340 0.000 0.000 0.202 155 R C 0.876 177.211 176.300 0.058 0.000 1.029 155 R CA 0.643 56.774 56.100 0.051 0.000 1.018 155 R CB 0.208 30.531 30.300 0.038 0.000 0.888 155 R HN 0.538 nan 8.270 nan 0.000 0.471 156 G N 1.378 110.222 108.800 0.073 0.000 2.149 156 G HA2 -0.261 3.699 3.960 0.000 0.000 0.235 156 G HA3 -0.261 3.699 3.960 0.000 0.000 0.235 156 G C 0.109 175.047 174.900 0.063 0.000 1.018 156 G CA -0.369 44.779 45.100 0.078 0.000 0.728 156 G HN 0.233 nan 8.290 nan 0.000 0.508 157 I N 0.699 121.302 120.570 0.055 0.000 2.598 157 I HA 0.093 4.263 4.170 0.000 0.000 0.284 157 I C 1.267 177.411 176.117 0.044 0.000 1.140 157 I CA -0.071 61.256 61.300 0.044 0.000 1.420 157 I CB 0.813 38.835 38.000 0.037 0.000 1.387 157 I HN 0.172 nan 8.210 nan 0.000 0.553 158 K N 5.531 125.953 120.400 0.036 0.000 2.453 158 K HA 0.110 4.430 4.320 0.000 0.000 0.280 158 K C 0.910 177.525 176.600 0.025 0.000 1.045 158 K CA 1.038 57.343 56.287 0.031 0.000 1.059 158 K CB 0.173 32.687 32.500 0.023 0.000 0.901 158 K HN 0.952 nan 8.250 nan 0.000 0.475 159 G N 4.082 112.896 108.800 0.023 0.000 2.278 159 G HA2 -0.168 3.792 3.960 0.000 0.000 0.210 159 G HA3 -0.168 3.792 3.960 0.000 0.000 0.210 159 G C 0.464 175.379 174.900 0.024 0.000 1.000 159 G CA -0.295 44.814 45.100 0.015 0.000 0.635 159 G HN 0.581 nan 8.290 nan 0.000 0.495 160 K N 1.612 122.038 120.400 0.043 0.000 2.504 160 K HA 0.466 4.786 4.320 0.000 0.000 0.199 160 K C 1.167 177.818 176.600 0.084 0.000 1.028 160 K CA 0.717 57.042 56.287 0.064 0.000 1.164 160 K CB -0.109 32.433 32.500 0.069 0.000 0.877 160 K HN 1.742 nan 8.250 nan 0.000 0.508 161 G N 1.684 110.517 108.800 0.056 0.000 2.722 161 G HA2 -0.175 3.785 3.960 0.000 0.000 0.686 161 G HA3 -0.175 3.785 3.960 0.000 0.000 0.686 161 G C -0.989 173.947 174.900 0.061 0.000 1.282 161 G CA -0.866 44.261 45.100 0.045 0.000 0.817 161 G HN 0.176 nan 8.290 nan 0.000 0.605 162 D N 0.305 120.675 120.400 -0.050 0.000 2.362 162 D HA 0.463 5.103 4.640 0.000 0.000 0.242 162 D C 0.582 176.933 176.300 0.086 0.000 1.132 162 D CA 0.625 54.607 54.000 -0.029 0.000 0.907 162 D CB 1.242 41.881 40.800 -0.268 0.000 1.195 162 D HN 0.336 nan 8.370 nan 0.000 0.429 163 T N 1.018 115.685 114.554 0.188 0.000 2.767 163 T HA 0.200 4.550 4.350 0.000 0.000 0.284 163 T C 0.177 174.891 174.700 0.022 0.000 0.973 163 T CA -0.600 61.630 62.100 0.218 0.000 0.996 163 T CB 0.996 70.034 68.868 0.283 0.000 0.927 163 T HN 0.008 nan 8.240 nan 0.000 0.456 164 V N 5.724 125.363 119.914 -0.458 0.000 2.625 164 V HA 0.047 4.167 4.120 0.000 0.000 0.305 164 V C 0.516 176.494 176.094 -0.193 0.000 1.055 164 V CA 0.946 62.800 62.300 -0.743 0.000 1.209 164 V CB -0.171 31.037 31.823 -1.025 0.000 0.877 164 V HN 0.841 nan 8.190 nan 0.000 0.489 165 E N 2.630 122.816 120.200 -0.023 0.000 2.366 165 E HA 0.531 4.881 4.350 0.000 0.000 0.278 165 E C 0.593 177.271 176.600 0.130 0.000 0.923 165 E CA -0.322 56.157 56.400 0.131 0.000 0.761 165 E CB 1.932 31.791 29.700 0.265 0.000 1.231 165 E HN 0.540 nan 8.360 nan 0.000 0.443 166 A N 1.795 124.649 122.820 0.057 0.000 2.024 166 A HA -0.142 4.178 4.320 0.000 0.000 0.220 166 A C 1.910 179.521 177.584 0.044 0.000 1.164 166 A CA 2.061 54.117 52.037 0.033 0.000 0.643 166 A CB -0.909 18.099 19.000 0.012 0.000 0.806 166 A HN 0.739 nan 8.150 nan 0.000 0.451 167 G N -1.709 107.109 108.800 0.031 0.000 2.501 167 G HA2 -0.167 3.793 3.960 0.000 0.000 0.220 167 G HA3 -0.167 3.793 3.960 0.000 0.000 0.220 167 G C 1.081 175.901 174.900 -0.132 0.000 1.114 167 G CA 0.932 45.987 45.100 -0.076 0.000 0.757 167 G HN 0.508 nan 8.290 nan 0.000 0.559 168 F N 0.571 120.523 119.950 0.003 0.000 2.789 168 F HA 0.311 4.838 4.527 0.000 0.000 0.300 168 F C 1.589 177.390 175.800 0.001 0.000 1.132 168 F CA -0.364 57.657 58.000 0.034 0.000 1.404 168 F CB 0.201 39.268 39.000 0.111 0.000 1.114 168 F HN -0.180 nan 8.300 nan 0.000 0.584 169 R N 1.257 121.826 120.500 0.116 0.000 2.758 169 R HA 0.026 4.366 4.340 0.000 0.000 0.263 169 R C 0.692 177.021 176.300 0.050 0.000 1.010 169 R CA 0.235 56.369 56.100 0.056 0.000 1.114 169 R CB 0.166 30.479 30.300 0.022 0.000 0.985 169 R HN 0.190 nan 8.270 nan 0.000 0.439 170 S N 1.852 117.576 115.700 0.039 0.000 2.652 170 S HA 0.450 4.920 4.470 0.000 0.000 0.270 170 S C -2.413 172.199 174.600 0.021 0.000 1.243 170 S CA -1.501 56.720 58.200 0.035 0.000 0.999 170 S CB 1.108 64.329 63.200 0.036 0.000 0.973 170 S HN 0.275 nan 8.310 nan 0.000 0.544 171 P HA 0.152 nan 4.420 nan 0.000 0.263 171 P C 0.735 178.042 177.300 0.012 0.000 1.195 171 P CA 0.064 63.171 63.100 0.012 0.000 0.762 171 P CB 0.110 31.817 31.700 0.011 0.000 0.799 172 T N 2.804 117.363 114.554 0.008 0.000 2.653 172 T HA -0.263 4.087 4.350 0.000 0.000 0.268 172 T C 1.718 176.425 174.700 0.011 0.000 1.035 172 T CA 2.130 64.235 62.100 0.009 0.000 1.154 172 T CB -0.564 68.307 68.868 0.006 0.000 0.862 172 T HN 0.500 nan 8.240 nan 0.000 0.441 173 A N -0.065 122.760 122.820 0.009 0.000 2.178 173 A HA 0.106 4.426 4.320 0.000 0.000 0.218 173 A C 2.102 179.693 177.584 0.012 0.000 1.157 173 A CA 0.971 53.013 52.037 0.008 0.000 0.689 173 A CB -0.142 18.860 19.000 0.004 0.000 0.787 173 A HN 0.421 nan 8.150 nan 0.000 0.465 174 V N -1.526 118.397 119.914 0.016 0.000 3.426 174 V HA 0.143 4.263 4.120 0.000 0.000 0.279 174 V C 0.940 177.050 176.094 0.028 0.000 1.544 174 V CA -0.279 62.033 62.300 0.021 0.000 1.017 174 V CB -0.207 31.628 31.823 0.019 0.000 0.821 174 V HN 0.552 nan 8.190 nan 0.000 0.432 175 R N 1.444 121.959 120.500 0.025 0.000 2.501 175 R HA 0.219 4.559 4.340 0.000 0.000 0.319 175 R C 1.282 177.600 176.300 0.030 0.000 0.913 175 R CA 1.446 57.561 56.100 0.025 0.000 1.104 175 R CB -0.275 30.036 30.300 0.019 0.000 0.901 175 R HN 0.545 nan 8.270 nan 0.000 0.407 176 G N 3.166 111.986 108.800 0.033 0.000 2.176 176 G HA2 -0.270 3.690 3.960 0.000 0.000 0.232 176 G HA3 -0.270 3.690 3.960 0.000 0.000 0.232 176 G C -0.108 174.828 174.900 0.060 0.000 0.986 176 G CA 0.057 45.181 45.100 0.040 0.000 0.643 176 G HN 0.573 nan 8.290 nan 0.000 0.522 177 K N 0.816 121.254 120.400 0.065 0.000 2.237 177 K HA 0.320 4.640 4.320 0.000 0.000 0.270 177 K C 0.599 177.271 176.600 0.121 0.000 1.015 177 K CA -0.727 55.619 56.287 0.099 0.000 0.949 177 K CB 0.549 33.096 32.500 0.080 0.000 0.976 177 K HN 0.370 nan 8.250 nan 0.000 0.472 178 H N 4.464 123.581 119.070 0.078 0.000 2.852 178 H HA 0.005 4.561 4.556 0.000 0.000 0.362 178 H C -1.632 173.740 175.328 0.074 0.000 1.122 178 H CA -1.220 54.878 56.048 0.084 0.000 1.419 178 H CB 1.157 30.990 29.762 0.119 0.000 1.401 178 H HN 0.434 nan 8.280 nan 0.000 0.609 179 P HA -0.179 nan 4.420 nan 0.000 0.221 179 P C 1.316 178.673 177.300 0.096 0.000 1.145 179 P CA 1.657 64.727 63.100 -0.050 0.000 0.795 179 P CB 0.091 31.715 31.700 -0.127 0.000 0.775 180 S N -1.362 114.554 115.700 0.360 0.000 2.423 180 S HA 0.108 4.578 4.470 0.000 0.000 0.231 180 S C 1.838 176.472 174.600 0.056 0.000 1.014 180 S CA 1.308 59.654 58.200 0.243 0.000 0.965 180 S CB -1.073 62.345 63.200 0.364 0.000 0.785 180 S HN 0.340 nan 8.310 nan 0.000 0.495 181 G N -0.153 108.696 108.800 0.083 0.000 2.380 181 G HA2 -0.136 3.824 3.960 0.000 0.000 0.197 181 G HA3 -0.136 3.824 3.960 0.000 0.000 0.197 181 G C 0.020 174.894 174.900 -0.043 0.000 1.001 181 G CA -0.347 44.727 45.100 -0.044 0.000 0.668 181 G HN 0.463 nan 8.290 nan 0.000 0.483 182 F N 2.125 122.107 119.950 0.053 0.000 2.545 182 F HA 0.436 4.963 4.527 0.000 0.000 0.348 182 F C 1.013 176.837 175.800 0.039 0.000 1.163 182 F CA 0.082 58.091 58.000 0.015 0.000 1.331 182 F CB 0.599 39.567 39.000 -0.054 0.000 1.138 182 F HN -0.086 nan 8.300 nan 0.000 0.602 183 E N 2.389 122.757 120.200 0.281 0.000 2.216 183 E HA 0.172 4.522 4.350 0.000 0.000 0.279 183 E C -0.654 176.020 176.600 0.122 0.000 0.997 183 E CA -0.394 56.101 56.400 0.158 0.000 0.817 183 E CB 1.325 31.090 29.700 0.110 0.000 1.096 183 E HN 0.566 nan 8.360 nan 0.000 0.393 184 E N 1.105 121.357 120.200 0.086 0.000 2.266 184 E HA 0.354 4.704 4.350 0.000 0.000 0.277 184 E C -0.722 175.879 176.600 0.002 0.000 1.018 184 E CA -0.625 55.792 56.400 0.028 0.000 0.840 184 E CB 1.805 31.534 29.700 0.048 0.000 1.082 184 E HN 0.084 nan 8.360 nan 0.000 0.395 185 V N 3.213 123.104 119.914 -0.038 0.000 2.444 185 V HA 0.246 4.366 4.120 0.000 0.000 0.294 185 V C -0.149 175.897 176.094 -0.079 0.000 1.022 185 V CA -0.854 61.418 62.300 -0.045 0.000 0.850 185 V CB 1.488 33.281 31.823 -0.050 0.000 0.992 185 V HN 0.549 nan 8.190 nan 0.000 0.426 186 R N 3.480 123.930 120.500 -0.084 0.000 2.370 186 R HA 0.476 4.816 4.340 0.000 0.000 0.309 186 R C -0.921 175.219 176.300 -0.267 0.000 1.059 186 R CA 0.249 56.251 56.100 -0.163 0.000 0.981 186 R CB 0.982 31.212 30.300 -0.118 0.000 0.972 186 R HN 0.529 nan 8.270 nan 0.000 0.437 187 V N 5.949 125.660 119.914 -0.337 0.000 2.540 187 V HA 0.334 4.454 4.120 0.000 0.000 0.302 187 V C -0.226 175.625 176.094 -0.405 0.000 1.035 187 V CA -0.380 61.739 62.300 -0.301 0.000 0.873 187 V CB 1.725 33.459 31.823 -0.148 0.000 0.992 187 V HN 0.988 nan 8.190 nan 0.000 0.428 188 H N 5.640 124.704 119.070 -0.009 0.000 2.885 188 H HA 0.297 4.853 4.556 0.000 0.000 0.260 188 H C 0.498 175.821 175.328 -0.008 0.000 0.985 188 H CA 0.615 56.659 56.048 -0.007 0.000 1.210 188 H CB 0.693 30.453 29.762 -0.004 0.000 1.466 188 H HN 0.831 nan 8.280 nan 0.000 0.493 189 N N -1.161 117.587 118.700 0.079 0.000 3.364 189 N HA 0.071 4.811 4.740 0.000 0.000 0.294 189 N C 0.318 175.835 175.510 0.013 0.000 1.562 189 N CA -0.511 52.565 53.050 0.043 0.000 0.862 189 N CB 1.665 40.182 38.487 0.050 0.000 1.691 189 N HN -0.263 nan 8.380 nan 0.000 0.572 190 V N 0.675 120.593 119.914 0.007 0.000 2.379 190 V HA -0.158 3.962 4.120 0.000 0.000 0.245 190 V C 1.488 177.580 176.094 -0.002 0.000 1.044 190 V CA 1.718 64.016 62.300 -0.004 0.000 1.036 190 V CB -0.774 31.046 31.823 -0.004 0.000 0.664 190 V HN 0.632 nan 8.190 nan 0.000 0.453 191 D N 0.179 120.582 120.400 0.006 0.000 2.311 191 D HA -0.165 4.475 4.640 0.000 0.000 0.212 191 D C 1.598 177.903 176.300 0.007 0.000 0.972 191 D CA 1.069 55.073 54.000 0.007 0.000 0.887 191 D CB -0.182 40.624 40.800 0.011 0.000 0.915 191 D HN 0.439 nan 8.370 nan 0.000 0.497 192 D N 0.152 120.558 120.400 0.010 0.000 2.317 192 D HA -0.006 4.634 4.640 0.000 0.000 0.211 192 D C 2.181 178.471 176.300 -0.015 0.000 0.966 192 D CA 0.092 54.095 54.000 0.005 0.000 0.876 192 D CB 0.122 40.926 40.800 0.007 0.000 0.927 192 D HN 0.280 nan 8.370 nan 0.000 0.519 193 L N 0.465 121.676 121.223 -0.021 0.000 2.376 193 L HA 0.004 4.344 4.340 0.000 0.000 0.219 193 L C 1.151 178.009 176.870 -0.021 0.000 1.133 193 L CA 0.316 55.138 54.840 -0.030 0.000 0.816 193 L CB -0.071 41.969 42.059 -0.033 0.000 0.933 193 L HN -0.096 nan 8.230 nan 0.000 0.449 194 E N 0.318 120.511 120.200 -0.012 0.000 2.265 194 E HA 0.238 4.588 4.350 0.000 0.000 0.272 194 E C 0.811 177.408 176.600 -0.005 0.000 1.067 194 E CA 0.649 57.044 56.400 -0.007 0.000 0.900 194 E CB 0.317 30.015 29.700 -0.003 0.000 1.017 194 E HN 0.289 nan 8.360 nan 0.000 0.431 195 G N 2.926 111.723 108.800 -0.005 0.000 2.192 195 G HA2 -0.222 3.738 3.960 0.000 0.000 0.193 195 G HA3 -0.222 3.738 3.960 0.000 0.000 0.193 195 G C -0.041 174.858 174.900 -0.002 0.000 0.999 195 G CA -0.082 45.017 45.100 -0.001 0.000 0.659 195 G HN 0.500 nan 8.290 nan 0.000 0.503 196 V N 1.900 121.809 119.914 -0.009 0.000 2.432 196 V HA 0.476 4.596 4.120 0.000 0.000 0.271 196 V C 0.110 176.201 176.094 -0.006 0.000 1.046 196 V CA -0.120 62.172 62.300 -0.012 0.000 0.945 196 V CB 1.623 33.427 31.823 -0.033 0.000 0.992 196 V HN 0.366 nan 8.190 nan 0.000 0.471 197 D N 4.225 124.631 120.400 0.011 0.000 2.365 197 D HA 0.259 4.899 4.640 0.000 0.000 0.237 197 D C 1.315 177.641 176.300 0.044 0.000 1.190 197 D CA 0.050 54.066 54.000 0.026 0.000 0.867 197 D CB 1.437 42.259 40.800 0.037 0.000 1.050 197 D HN 0.576 nan 8.370 nan 0.000 0.491 198 G N 3.250 112.066 108.800 0.027 0.000 2.653 198 G HA2 -0.201 3.759 3.960 0.000 0.000 0.212 198 G HA3 -0.201 3.759 3.960 0.000 0.000 0.212 198 G C 0.935 175.927 174.900 0.154 0.000 1.138 198 G CA 0.200 45.319 45.100 0.030 0.000 0.782 198 G HN 0.524 nan 8.290 nan 0.000 0.535 199 D N -0.906 119.587 120.400 0.155 0.000 2.355 199 D HA 0.037 4.677 4.640 0.000 0.000 0.206 199 D C 1.915 178.337 176.300 0.202 0.000 1.010 199 D CA 0.694 54.797 54.000 0.170 0.000 0.875 199 D CB 0.528 41.372 40.800 0.074 0.000 0.966 199 D HN 0.193 nan 8.370 nan 0.000 0.512 200 T N -0.051 114.634 114.554 0.218 0.000 2.955 200 T HA 0.112 4.462 4.350 0.000 0.000 0.251 200 T C 0.215 175.119 174.700 0.341 0.000 1.002 200 T CA 0.084 62.295 62.100 0.186 0.000 0.970 200 T CB 1.265 70.186 68.868 0.088 0.000 1.091 200 T HN 0.015 nan 8.240 nan 0.000 0.495 201 E N 0.426 120.807 120.200 0.303 0.000 2.312 201 E HA 0.751 5.101 4.350 0.000 0.000 0.267 201 E C -1.092 175.392 176.600 -0.193 0.000 0.894 201 E CA -0.899 55.598 56.400 0.162 0.000 0.773 201 E CB 2.364 32.091 29.700 0.045 0.000 1.241 201 E HN 0.216 nan 8.360 nan 0.000 0.432 202 A N 1.392 123.974 122.820 -0.396 0.000 2.384 202 A HA 0.687 5.007 4.320 0.000 0.000 0.312 202 A C -1.124 176.271 177.584 -0.316 0.000 1.113 202 A CA -0.664 50.968 52.037 -0.674 0.000 0.779 202 A CB 1.759 20.166 19.000 -0.988 0.000 1.307 202 A HN 0.360 nan 8.150 nan 0.000 0.436 203 V N 0.738 120.488 119.914 -0.273 0.000 2.667 203 V HA 0.710 4.830 4.120 0.000 0.000 0.308 203 V C -0.156 175.848 176.094 -0.150 0.000 1.048 203 V CA -0.740 61.455 62.300 -0.175 0.000 0.928 203 V CB 1.684 33.420 31.823 -0.146 0.000 1.004 203 V HN 0.921 nan 8.190 nan 0.000 0.444 204 R N 5.461 125.890 120.500 -0.119 0.000 2.371 204 R HA 0.532 4.872 4.340 0.000 0.000 0.312 204 R C -0.987 175.248 176.300 -0.107 0.000 0.980 204 R CA -0.545 55.500 56.100 -0.093 0.000 0.867 204 R CB 0.979 31.243 30.300 -0.059 0.000 1.163 204 R HN 0.736 nan 8.270 nan 0.000 0.492 205 I N 4.305 124.823 120.570 -0.087 0.000 2.517 205 I HA 0.133 4.304 4.170 0.000 0.000 0.285 205 I C 0.959 177.038 176.117 -0.063 0.000 1.106 205 I CA -0.140 61.109 61.300 -0.086 0.000 1.402 205 I CB 1.167 39.136 38.000 -0.051 0.000 1.399 205 I HN 0.710 nan 8.210 nan 0.000 0.535 206 A N 4.949 127.715 122.820 -0.089 0.000 2.586 206 A HA 0.016 4.336 4.320 0.000 0.000 0.231 206 A C 1.521 179.126 177.584 0.034 0.000 1.055 206 A CA 0.497 52.533 52.037 -0.000 0.000 0.756 206 A CB 0.169 19.251 19.000 0.137 0.000 0.988 206 A HN 0.931 nan 8.150 nan 0.000 0.509 207 S N 1.678 117.402 115.700 0.041 0.000 2.402 207 S HA -0.169 4.301 4.470 0.000 0.000 0.229 207 S C 1.605 176.228 174.600 0.040 0.000 1.021 207 S CA 1.434 59.656 58.200 0.035 0.000 0.974 207 S CB -0.312 62.907 63.200 0.032 0.000 0.800 207 S HN 0.747 nan 8.310 nan 0.000 0.484 208 K N 0.913 121.345 120.400 0.053 0.000 2.152 208 K HA 0.039 4.359 4.320 0.000 0.000 0.206 208 K C 0.184 176.811 176.600 0.044 0.000 1.048 208 K CA 0.686 57.001 56.287 0.046 0.000 0.933 208 K CB -0.535 31.996 32.500 0.051 0.000 0.721 208 K HN 0.261 nan 8.250 nan 0.000 0.447 209 V N 1.913 121.861 119.914 0.056 0.000 2.617 209 V HA -0.038 4.082 4.120 0.000 0.000 0.304 209 V C 1.050 177.161 176.094 0.028 0.000 1.040 209 V CA 0.124 62.451 62.300 0.045 0.000 1.149 209 V CB 0.579 32.428 31.823 0.045 0.000 0.914 209 V HN 0.318 nan 8.190 nan 0.000 0.487 210 G N 3.120 111.933 108.800 0.023 0.000 2.562 210 G HA2 0.448 4.408 3.960 0.000 0.000 0.275 210 G HA3 0.448 4.408 3.960 0.000 0.000 0.275 210 G C 1.047 175.955 174.900 0.013 0.000 1.196 210 G CA -0.030 45.080 45.100 0.017 0.000 0.908 210 G HN 1.007 nan 8.290 nan 0.000 0.524 211 A N 0.168 122.996 122.820 0.012 0.000 1.892 211 A HA -0.134 4.186 4.320 0.000 0.000 0.218 211 A C 2.354 179.942 177.584 0.006 0.000 1.188 211 A CA 2.058 54.101 52.037 0.010 0.000 0.631 211 A CB -0.558 18.449 19.000 0.011 0.000 0.822 211 A HN 0.695 nan 8.150 nan 0.000 0.447 212 R N -0.245 120.258 120.500 0.006 0.000 2.082 212 R HA -0.195 4.145 4.340 0.000 0.000 0.234 212 R C 2.311 178.613 176.300 0.002 0.000 1.136 212 R CA 2.150 58.252 56.100 0.004 0.000 0.935 212 R CB -0.348 29.955 30.300 0.004 0.000 0.842 212 R HN 0.512 nan 8.270 nan 0.000 0.430 213 K N 0.073 120.476 120.400 0.005 0.000 2.209 213 K HA -0.125 4.195 4.320 0.000 0.000 0.204 213 K C 2.239 178.840 176.600 0.001 0.000 1.048 213 K CA 1.187 57.477 56.287 0.005 0.000 0.940 213 K CB 0.059 32.567 32.500 0.012 0.000 0.729 213 K HN 0.173 nan 8.250 nan 0.000 0.451 214 R N 0.374 120.875 120.500 0.001 0.000 2.075 214 R HA -0.135 4.205 4.340 0.000 0.000 0.232 214 R C 2.257 178.549 176.300 -0.013 0.000 1.126 214 R CA 1.656 57.753 56.100 -0.005 0.000 0.963 214 R CB -0.143 30.156 30.300 -0.001 0.000 0.858 214 R HN 0.347 nan 8.270 nan 0.000 0.435 215 E N 0.821 121.015 120.200 -0.010 0.000 2.058 215 E HA -0.242 4.108 4.350 0.000 0.000 0.194 215 E C 1.978 178.568 176.600 -0.017 0.000 0.997 215 E CA 1.386 57.777 56.400 -0.014 0.000 0.801 215 E CB 0.122 29.816 29.700 -0.009 0.000 0.746 215 E HN 0.251 nan 8.360 nan 0.000 0.450 216 R N 0.083 120.576 120.500 -0.012 0.000 2.073 216 R HA -0.092 4.248 4.340 0.000 0.000 0.234 216 R C 2.570 178.859 176.300 -0.018 0.000 1.134 216 R CA 1.531 57.623 56.100 -0.013 0.000 0.952 216 R CB -0.336 29.959 30.300 -0.008 0.000 0.850 216 R HN 0.297 nan 8.270 nan 0.000 0.433 217 I N 0.913 121.472 120.570 -0.019 0.000 2.208 217 I HA -0.269 3.901 4.170 0.000 0.000 0.245 217 I C 2.094 178.189 176.117 -0.037 0.000 1.097 217 I CA 1.470 62.755 61.300 -0.026 0.000 1.363 217 I CB -0.278 37.707 38.000 -0.026 0.000 1.051 217 I HN 0.258 nan 8.210 nan 0.000 0.413 218 E N 0.647 120.824 120.200 -0.038 0.000 2.106 218 E HA -0.250 4.100 4.350 0.000 0.000 0.192 218 E C 2.021 178.592 176.600 -0.048 0.000 0.984 218 E CA 1.456 57.826 56.400 -0.049 0.000 0.806 218 E CB -0.032 29.637 29.700 -0.051 0.000 0.750 218 E HN 0.642 nan 8.360 nan 0.000 0.458 219 E N 0.673 120.851 120.200 -0.038 0.000 2.216 219 E HA -0.168 4.182 4.350 0.000 0.000 0.192 219 E C 1.784 178.365 176.600 -0.032 0.000 0.988 219 E CA 0.817 57.197 56.400 -0.034 0.000 0.834 219 E CB 0.035 29.719 29.700 -0.027 0.000 0.772 219 E HN 0.038 nan 8.360 nan 0.000 0.479 220 E N 0.955 121.136 120.200 -0.031 0.000 2.216 220 E HA 0.028 4.378 4.350 0.000 0.000 0.192 220 E C 1.852 178.431 176.600 -0.035 0.000 0.988 220 E CA 1.125 57.508 56.400 -0.028 0.000 0.834 220 E CB -0.019 29.667 29.700 -0.023 0.000 0.772 220 E HN 0.389 nan 8.360 nan 0.000 0.479 221 A N 0.456 123.249 122.820 -0.045 0.000 1.930 221 A HA -0.124 4.196 4.320 0.000 0.000 0.215 221 A C 2.111 179.660 177.584 -0.058 0.000 1.176 221 A CA 1.409 53.412 52.037 -0.057 0.000 0.632 221 A CB -0.494 18.462 19.000 -0.073 0.000 0.819 221 A HN 0.353 nan 8.150 nan 0.000 0.445 222 E N 0.205 120.372 120.200 -0.055 0.000 2.031 222 E HA -0.236 4.114 4.350 0.000 0.000 0.193 222 E C 1.078 177.655 176.600 -0.038 0.000 0.994 222 E CA 1.452 57.821 56.400 -0.051 0.000 0.800 222 E CB -0.227 29.443 29.700 -0.050 0.000 0.752 222 E HN 0.499 nan 8.360 nan 0.000 0.447 223 D N -0.364 120.017 120.400 -0.032 0.000 2.351 223 D HA -0.105 4.535 4.640 0.000 0.000 0.216 223 D C 1.084 177.371 176.300 -0.022 0.000 0.968 223 D CA 0.975 54.961 54.000 -0.024 0.000 0.899 223 D CB 0.198 40.985 40.800 -0.021 0.000 0.907 223 D HN 0.293 nan 8.370 nan 0.000 0.514 224 A N -0.442 122.362 122.820 -0.027 0.000 2.308 224 A HA 0.435 4.755 4.320 0.000 0.000 0.217 224 A C 1.671 179.242 177.584 -0.023 0.000 1.216 224 A CA 0.746 52.769 52.037 -0.024 0.000 0.864 224 A CB 0.226 19.209 19.000 -0.028 0.000 0.902 224 A HN 0.172 nan 8.150 nan 0.000 0.499 225 G N -0.390 108.394 108.800 -0.026 0.000 2.143 225 G HA2 -0.234 3.726 3.960 0.000 0.000 0.248 225 G HA3 -0.234 3.726 3.960 0.000 0.000 0.248 225 G C 0.059 174.937 174.900 -0.036 0.000 0.991 225 G CA 0.470 45.558 45.100 -0.020 0.000 0.689 225 G HN 0.510 nan 8.290 nan 0.000 0.522 226 I N 0.302 120.832 120.570 -0.066 0.000 2.385 226 I HA 0.398 4.568 4.170 0.000 0.000 0.294 226 I C 0.921 176.939 176.117 -0.165 0.000 0.988 226 I CA -0.940 60.288 61.300 -0.119 0.000 1.265 226 I CB 1.384 39.316 38.000 -0.113 0.000 1.388 226 I HN 0.157 nan 8.210 nan 0.000 0.480 227 R N 5.121 125.454 120.500 -0.279 0.000 2.410 227 R HA 0.514 4.854 4.340 0.000 0.000 0.288 227 R C -1.373 174.757 176.300 -0.284 0.000 1.051 227 R CA -0.428 55.498 56.100 -0.290 0.000 1.021 227 R CB 1.288 31.336 30.300 -0.420 0.000 1.032 227 R HN 0.471 nan 8.270 nan 0.000 0.481 228 V N 7.282 127.077 119.914 -0.200 0.000 2.311 228 V HA 0.110 4.230 4.120 0.000 0.000 0.275 228 V C 1.336 177.342 176.094 -0.146 0.000 1.022 228 V CA -0.406 61.795 62.300 -0.164 0.000 0.830 228 V CB 1.383 33.136 31.823 -0.117 0.000 1.012 228 V HN 0.891 nan 8.190 nan 0.000 0.452 229 L N 3.508 124.633 121.223 -0.164 0.000 2.127 229 L HA -0.095 4.245 4.340 0.000 0.000 0.211 229 L C 1.190 178.044 176.870 -0.026 0.000 1.089 229 L CA 1.206 55.972 54.840 -0.124 0.000 0.757 229 L CB -0.174 41.799 42.059 -0.143 0.000 0.899 229 L HN 0.883 nan 8.230 nan 0.000 0.434 230 N N -0.392 118.297 118.700 -0.019 0.000 2.918 230 N HA 0.252 4.992 4.740 0.000 0.000 0.270 230 N C -2.714 172.809 175.510 0.022 0.000 1.536 230 N CA -1.562 51.505 53.050 0.029 0.000 0.877 230 N CB 0.146 38.649 38.487 0.026 0.000 1.190 230 N HN 0.037 nan 8.380 nan 0.000 0.492 231 P HA 0.160 nan 4.420 nan 0.000 0.274 231 P C -0.404 176.893 177.300 -0.005 0.000 1.237 231 P CA 0.022 63.090 63.100 -0.053 0.000 0.793 231 P CB 0.931 32.532 31.700 -0.165 0.000 0.977 232 T N 1.852 116.371 114.554 -0.058 0.000 2.806 232 T HA 0.271 4.621 4.350 0.000 0.000 0.290 232 T C -0.468 174.185 174.700 -0.079 0.000 0.966 232 T CA 0.234 62.340 62.100 0.011 0.000 1.060 232 T CB -0.190 68.677 68.868 -0.002 0.000 0.927 232 T HN 0.165 nan 8.240 nan 0.000 0.485 233 Y N 2.349 122.647 120.300 -0.004 0.000 2.367 233 Y HA 0.467 5.017 4.550 0.000 0.000 0.342 233 Y C 0.215 176.114 175.900 -0.002 0.000 0.979 233 Y CA -0.675 57.424 58.100 -0.002 0.000 1.161 233 Y CB 0.710 39.170 38.460 0.000 0.000 1.155 233 Y HN 0.295 nan 8.280 nan 0.000 0.503 234 V N 3.485 123.432 119.914 0.054 0.000 2.667 234 V HA 0.355 4.475 4.120 0.000 0.000 0.308 234 V C -0.744 175.378 176.094 0.046 0.000 1.048 234 V CA -1.333 60.991 62.300 0.041 0.000 0.928 234 V CB 1.916 33.740 31.823 0.002 0.000 1.004 234 V HN 0.595 nan 8.190 nan 0.000 0.444 235 E N 3.289 123.515 120.200 0.042 0.000 2.129 235 E HA 0.494 4.844 4.350 0.000 0.000 0.283 235 E C -0.461 176.152 176.600 0.021 0.000 1.080 235 E CA -0.214 56.208 56.400 0.037 0.000 0.867 235 E CB 0.768 30.487 29.700 0.032 0.000 1.056 235 E HN 0.308 nan 8.360 nan 0.000 0.404 236 V N 0.000 119.925 119.914 0.018 0.000 2.409 236 V HA 0.000 4.120 4.120 0.000 0.000 0.244 236 V CA 0.000 62.305 62.300 0.009 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