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 1vqn_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 62.108 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 0.910 121.124 120.200 0.024 0.000 2.446 96 E HA 0.707 5.057 4.350 0.000 0.000 0.276 96 E C -1.451 175.179 176.600 0.049 0.000 0.969 96 E CA -1.143 55.277 56.400 0.033 0.000 0.800 96 E CB 1.292 31.011 29.700 0.032 0.000 1.341 96 E HN 0.099 nan 8.360 nan 0.000 0.460 97 L N 1.442 122.710 121.223 0.074 0.000 2.326 97 L HA 0.370 4.710 4.340 0.000 0.000 0.278 97 L C -0.118 176.845 176.870 0.155 0.000 1.092 97 L CA -0.317 54.601 54.840 0.130 0.000 0.810 97 L CB 1.062 43.225 42.059 0.173 0.000 1.153 97 L HN 0.502 nan 8.230 nan 0.000 0.439 98 Q N 2.181 122.044 119.800 0.105 0.000 2.359 98 Q HA 0.623 4.963 4.340 0.000 0.000 0.274 98 Q C -1.002 174.861 176.000 -0.228 0.000 1.074 98 Q CA -0.854 54.949 55.803 -0.001 0.000 0.810 98 Q CB 2.772 31.496 28.738 -0.023 0.000 1.342 98 Q HN 0.734 nan 8.270 nan 0.000 0.427 99 A N 2.208 124.737 122.820 -0.486 0.000 2.327 99 A HA 0.496 4.816 4.320 0.000 0.000 0.283 99 A C -0.215 177.147 177.584 -0.370 0.000 1.127 99 A CA -0.381 51.166 52.037 -0.818 0.000 0.810 99 A CB 0.464 18.866 19.000 -0.996 0.000 1.066 99 A HN 0.668 nan 8.150 nan 0.000 0.492 100 R N 0.726 121.044 120.500 -0.303 0.000 2.615 100 R HA 0.530 4.870 4.340 0.000 0.000 0.270 100 R C 0.838 177.046 176.300 -0.152 0.000 1.081 100 R CA 0.890 56.886 56.100 -0.173 0.000 1.154 100 R CB 0.570 30.793 30.300 -0.129 0.000 1.063 100 R HN 1.589 nan 8.270 nan 0.000 0.519 101 G N 0.687 109.422 108.800 -0.108 0.000 2.760 101 G HA2 -0.248 3.712 3.960 0.000 0.000 0.246 101 G HA3 -0.248 3.712 3.960 0.000 0.000 0.246 101 G C -0.302 174.548 174.900 -0.085 0.000 1.359 101 G CA -0.903 44.140 45.100 -0.094 0.000 0.861 101 G HN 0.506 nan 8.290 nan 0.000 0.541 102 L N 1.281 122.458 121.223 -0.076 0.000 2.436 102 L HA 0.162 4.502 4.340 0.000 0.000 0.244 102 L C 2.222 179.057 176.870 -0.059 0.000 1.396 102 L CA 0.343 55.150 54.840 -0.056 0.000 1.217 102 L CB -0.741 41.289 42.059 -0.048 0.000 1.420 102 L HN 0.722 nan 8.230 nan 0.000 0.434 103 T N -0.041 114.478 114.554 -0.059 0.000 2.759 103 T HA -0.123 4.227 4.350 0.000 0.000 0.269 103 T C 1.582 176.280 174.700 -0.004 0.000 1.042 103 T CA 1.415 63.487 62.100 -0.047 0.000 1.140 103 T CB 0.034 68.868 68.868 -0.055 0.000 0.864 103 T HN 0.450 nan 8.240 nan 0.000 0.455 104 E N 0.840 121.046 120.200 0.010 0.000 2.479 104 E HA 0.138 4.488 4.350 0.000 0.000 0.193 104 E C 0.619 177.257 176.600 0.063 0.000 1.049 104 E CA -0.024 56.397 56.400 0.036 0.000 0.870 104 E CB 0.093 29.809 29.700 0.026 0.000 0.944 104 E HN 0.452 nan 8.360 nan 0.000 0.492 105 K N 1.451 121.895 120.400 0.074 0.000 2.448 105 K HA 0.054 4.374 4.320 0.000 0.000 0.278 105 K C -0.420 176.346 176.600 0.277 0.000 1.009 105 K CA 0.541 56.912 56.287 0.140 0.000 0.995 105 K CB 0.511 33.089 32.500 0.130 0.000 0.917 105 K HN -0.206 nan 8.250 nan 0.000 0.481 106 T N 6.305 120.963 114.554 0.173 0.000 2.855 106 T HA 0.412 4.762 4.350 0.000 0.000 0.281 106 T C -2.409 172.161 174.700 -0.216 0.000 1.007 106 T CA -1.352 60.758 62.100 0.015 0.000 1.009 106 T CB 1.690 70.537 68.868 -0.036 0.000 0.983 106 T HN 0.572 nan 8.240 nan 0.000 0.455 107 P HA 0.356 nan 4.420 nan 0.000 0.278 107 P C -1.452 175.636 177.300 -0.354 0.000 1.266 107 P CA -0.613 61.990 63.100 -0.828 0.000 0.807 107 P CB 0.746 31.557 31.700 -1.481 0.000 1.094 108 D N 1.053 121.323 120.400 -0.217 0.000 2.381 108 D HA 0.443 5.083 4.640 0.000 0.000 0.235 108 D C -0.405 175.828 176.300 -0.110 0.000 1.068 108 D CA -0.412 53.512 54.000 -0.126 0.000 0.832 108 D CB 0.975 41.733 40.800 -0.070 0.000 1.101 108 D HN 0.194 nan 8.370 nan 0.000 0.515 109 L N 1.136 122.300 121.223 -0.099 0.000 2.342 109 L HA 0.414 4.754 4.340 0.000 0.000 0.271 109 L C 1.000 177.840 176.870 -0.049 0.000 1.008 109 L CA -1.025 53.770 54.840 -0.075 0.000 0.818 109 L CB 1.901 43.911 42.059 -0.082 0.000 1.296 109 L HN 0.476 nan 8.230 nan 0.000 0.427 110 S N -0.619 115.059 115.700 -0.036 0.000 2.587 110 S HA 0.027 4.497 4.470 0.000 0.000 0.260 110 S C 0.557 175.141 174.600 -0.026 0.000 1.353 110 S CA -0.419 57.765 58.200 -0.026 0.000 0.995 110 S CB 0.629 63.818 63.200 -0.019 0.000 0.912 110 S HN 0.653 nan 8.310 nan 0.000 0.568 111 D N 0.588 120.976 120.400 -0.020 0.000 2.117 111 D HA -0.100 4.540 4.640 0.000 0.000 0.198 111 D C 1.799 178.089 176.300 -0.016 0.000 0.982 111 D CA 1.494 55.483 54.000 -0.019 0.000 0.828 111 D CB -0.345 40.447 40.800 -0.015 0.000 0.967 111 D HN 0.761 nan 8.370 nan 0.000 0.464 112 E N 1.023 121.215 120.200 -0.013 0.000 2.153 112 E HA -0.153 4.197 4.350 0.000 0.000 0.194 112 E C 1.272 177.866 176.600 -0.011 0.000 0.988 112 E CA 1.110 57.504 56.400 -0.010 0.000 0.811 112 E CB -0.030 29.665 29.700 -0.008 0.000 0.746 112 E HN 0.109 nan 8.360 nan 0.000 0.466 113 D N -0.881 119.510 120.400 -0.015 0.000 2.162 113 D HA 0.017 4.657 4.640 0.000 0.000 0.203 113 D C 1.606 177.894 176.300 -0.020 0.000 0.967 113 D CA 1.309 55.300 54.000 -0.016 0.000 0.840 113 D CB -0.252 40.535 40.800 -0.022 0.000 0.972 113 D HN 0.276 nan 8.370 nan 0.000 0.482 114 A N 0.393 123.197 122.820 -0.026 0.000 2.014 114 A HA -0.110 4.210 4.320 0.000 0.000 0.218 114 A C 2.109 179.683 177.584 -0.018 0.000 1.163 114 A CA 1.049 53.068 52.037 -0.030 0.000 0.652 114 A CB -0.328 18.650 19.000 -0.036 0.000 0.808 114 A HN 0.094 nan 8.150 nan 0.000 0.449 115 R N -0.234 120.259 120.500 -0.012 0.000 2.062 115 R HA 0.024 4.364 4.340 0.000 0.000 0.229 115 R C 1.834 178.136 176.300 0.003 0.000 1.128 115 R CA 1.272 57.369 56.100 -0.004 0.000 0.960 115 R CB -0.327 29.970 30.300 -0.005 0.000 0.855 115 R HN 0.490 nan 8.270 nan 0.000 0.432 116 L N 0.727 121.951 121.223 0.002 0.000 2.093 116 L HA -0.160 4.180 4.340 0.000 0.000 0.208 116 L C 2.465 179.345 176.870 0.017 0.000 1.085 116 L CA 0.554 55.399 54.840 0.008 0.000 0.755 116 L CB -0.430 41.632 42.059 0.005 0.000 0.904 116 L HN 0.276 nan 8.230 nan 0.000 0.435 117 L N -0.339 120.891 121.223 0.011 0.000 2.046 117 L HA -0.175 4.165 4.340 0.000 0.000 0.208 117 L C 2.442 179.335 176.870 0.037 0.000 1.077 117 L CA 1.978 56.829 54.840 0.018 0.000 0.747 117 L CB -0.673 41.383 42.059 -0.004 0.000 0.896 117 L HN 0.103 nan 8.230 nan 0.000 0.432 118 T N -0.985 113.583 114.554 0.023 0.000 2.788 118 T HA -0.237 4.113 4.350 0.000 0.000 0.268 118 T C 1.745 176.493 174.700 0.080 0.000 1.044 118 T CA 1.611 63.737 62.100 0.044 0.000 1.139 118 T CB -0.109 68.770 68.868 0.017 0.000 0.867 118 T HN 0.490 nan 8.240 nan 0.000 0.454 119 Q N 0.818 120.648 119.800 0.050 0.000 2.016 119 Q HA -0.112 4.228 4.340 0.000 0.000 0.200 119 Q C 2.520 178.550 176.000 0.050 0.000 0.978 119 Q CA 1.252 57.080 55.803 0.041 0.000 0.833 119 Q CB -0.081 28.671 28.738 0.022 0.000 0.895 119 Q HN 0.371 nan 8.270 nan 0.000 0.427 120 R N -0.369 120.165 120.500 0.056 0.000 2.096 120 R HA -0.236 4.104 4.340 0.000 0.000 0.240 120 R C 2.460 178.803 176.300 0.071 0.000 1.139 120 R CA 1.912 58.047 56.100 0.057 0.000 0.952 120 R CB -0.566 29.769 30.300 0.057 0.000 0.854 120 R HN 0.508 nan 8.270 nan 0.000 0.436 121 H N 0.113 119.185 119.070 0.002 0.000 2.491 121 H HA -0.079 4.477 4.556 0.000 0.000 0.290 121 H C 1.944 177.272 175.328 0.001 0.000 1.050 121 H CA 1.416 57.464 56.048 -0.001 0.000 1.309 121 H CB 0.125 29.885 29.762 -0.004 0.000 1.392 121 H HN 0.217 nan 8.280 nan 0.000 0.554 122 R N 0.353 120.853 120.500 -0.000 0.000 2.112 122 R HA -0.008 4.332 4.340 0.000 0.000 0.216 122 R C 2.074 178.336 176.300 -0.062 0.000 1.080 122 R CA 0.869 56.941 56.100 -0.047 0.000 0.996 122 R CB 0.138 30.458 30.300 0.034 0.000 0.902 122 R HN 0.162 nan 8.270 nan 0.000 0.449 123 V N 0.872 120.771 119.914 -0.026 0.000 2.488 123 V HA 0.053 4.173 4.120 0.000 0.000 0.246 123 V C 1.576 177.660 176.094 -0.015 0.000 1.046 123 V CA 1.186 63.477 62.300 -0.015 0.000 1.053 123 V CB -0.794 31.033 31.823 0.005 0.000 0.679 123 V HN 0.733 nan 8.190 nan 0.000 0.458 124 G N 1.410 110.196 108.800 -0.024 0.000 2.581 124 G HA2 -0.305 3.655 3.960 0.000 0.000 0.291 124 G HA3 -0.305 3.655 3.960 0.000 0.000 0.291 124 G C -0.083 174.842 174.900 0.041 0.000 1.277 124 G CA 0.730 45.819 45.100 -0.017 0.000 0.959 124 G HN 0.893 nan 8.290 nan 0.000 0.554 125 K N -1.160 119.256 120.400 0.026 0.000 2.642 125 K HA 0.619 4.939 4.320 0.000 0.000 0.290 125 K C -3.119 173.411 176.600 -0.118 0.000 1.006 125 K CA -1.252 55.069 56.287 0.056 0.000 0.869 125 K CB 1.392 33.989 32.500 0.163 0.000 1.499 125 K HN 0.650 nan 8.250 nan 0.000 0.403 126 P HA 0.107 nan 4.420 nan 0.000 0.274 126 P C -0.042 176.914 177.300 -0.574 0.000 1.246 126 P CA -0.320 62.429 63.100 -0.585 0.000 0.795 126 P CB 0.856 31.979 31.700 -0.962 0.000 1.006 127 Q N -0.192 119.388 119.800 -0.365 0.000 2.135 127 Q HA -0.089 4.251 4.340 0.000 0.000 0.204 127 Q C 0.015 175.973 176.000 -0.070 0.000 0.981 127 Q CA 0.833 56.535 55.803 -0.169 0.000 0.856 127 Q CB -0.447 28.233 28.738 -0.096 0.000 0.902 127 Q HN 0.460 nan 8.270 nan 0.000 0.425 128 F N 0.689 120.550 119.950 -0.148 0.000 3.039 128 F HA -0.214 4.313 4.527 0.000 0.000 0.287 128 F C -0.218 175.646 175.800 0.106 0.000 0.956 128 F CA -0.420 57.461 58.000 -0.199 0.000 0.971 128 F CB -1.433 37.291 39.000 -0.461 0.000 0.943 128 F HN 0.136 nan 8.300 nan 0.000 0.766 129 N N 1.012 119.886 118.700 0.290 0.000 2.508 129 N HA 0.306 5.046 4.740 0.000 0.000 0.285 129 N C 0.346 176.088 175.510 0.387 0.000 1.144 129 N CA -0.729 52.452 53.050 0.219 0.000 0.978 129 N CB 0.905 39.313 38.487 -0.132 0.000 1.180 129 N HN 0.305 nan 8.380 nan 0.000 0.484 130 R N 1.063 121.692 120.500 0.215 0.000 2.638 130 R HA -0.091 4.249 4.340 0.000 0.000 0.268 130 R C 0.408 176.798 176.300 0.150 0.000 1.006 130 R CA -0.062 56.059 56.100 0.035 0.000 1.088 130 R CB 0.403 30.674 30.300 -0.049 0.000 0.950 130 R HN 0.570 nan 8.270 nan 0.000 0.419 131 Q N 3.447 123.254 119.800 0.011 0.000 2.286 131 Q HA -0.123 4.217 4.340 0.000 0.000 0.290 131 Q C -0.730 175.307 176.000 0.062 0.000 1.049 131 Q CA 0.272 56.120 55.803 0.076 0.000 0.923 131 Q CB 0.581 29.319 28.738 0.000 0.000 1.183 131 Q HN 0.717 nan 8.270 nan 0.000 0.383 132 D N 0.911 121.356 120.400 0.075 0.000 3.039 132 D HA -0.269 4.371 4.640 0.000 0.000 0.222 132 D C 0.914 177.084 176.300 -0.216 0.000 1.179 132 D CA 1.544 55.441 54.000 -0.172 0.000 0.880 132 D CB -1.480 39.224 40.800 -0.160 0.000 1.115 132 D HN 0.964 nan 8.370 nan 0.000 0.416 133 H N 0.134 119.217 119.070 0.021 0.000 2.457 133 H HA -0.162 4.394 4.556 0.000 0.000 0.297 133 H C 1.757 177.094 175.328 0.016 0.000 1.092 133 H CA 1.981 58.040 56.048 0.019 0.000 1.309 133 H CB -0.585 29.220 29.762 0.072 0.000 1.382 133 H HN 0.649 nan 8.280 nan 0.000 0.535 134 H N 0.141 118.661 119.070 -0.916 0.000 2.548 134 H HA 0.221 4.777 4.556 0.000 0.000 0.268 134 H C 1.622 176.809 175.328 -0.236 0.000 0.975 134 H CA 0.285 55.983 56.048 -0.585 0.000 1.195 134 H CB 0.075 29.489 29.762 -0.580 0.000 1.397 134 H HN 0.250 nan 8.280 nan 0.000 0.572 135 K N -0.418 119.571 120.400 -0.685 0.000 2.379 135 K HA 0.112 4.432 4.320 0.000 0.000 0.194 135 K C -0.115 176.361 176.600 -0.207 0.000 1.031 135 K CA 0.187 56.218 56.287 -0.426 0.000 1.037 135 K CB 0.533 32.759 32.500 -0.456 0.000 0.824 135 K HN -0.001 nan 8.250 nan 0.000 0.516 136 K N 0.588 120.890 120.400 -0.162 0.000 2.615 136 K HA 0.173 4.493 4.320 0.000 0.000 0.249 136 K C -0.139 176.436 176.600 -0.041 0.000 0.977 136 K CA -0.235 56.002 56.287 -0.084 0.000 0.833 136 K CB 1.120 33.574 32.500 -0.078 0.000 1.208 136 K HN -0.268 nan 8.250 nan 0.000 0.443 137 K N 1.721 122.108 120.400 -0.021 0.000 2.113 137 K HA -0.209 4.111 4.320 0.000 0.000 0.208 137 K C 1.257 177.863 176.600 0.009 0.000 1.047 137 K CA 1.833 58.123 56.287 0.004 0.000 0.928 137 K CB 0.039 32.541 32.500 0.004 0.000 0.716 137 K HN 0.545 nan 8.250 nan 0.000 0.446 138 R N 0.498 120.996 120.500 -0.003 0.000 2.316 138 R HA 0.022 4.362 4.340 0.000 0.000 0.202 138 R C 0.110 176.412 176.300 0.002 0.000 1.029 138 R CA 0.371 56.471 56.100 -0.001 0.000 1.018 138 R CB -0.047 30.247 30.300 -0.009 0.000 0.888 138 R HN -0.158 nan 8.270 nan 0.000 0.471 139 V N 2.734 122.652 119.914 0.007 0.000 2.318 139 V HA 0.163 4.283 4.120 0.000 0.000 0.271 139 V C 0.332 176.465 176.094 0.064 0.000 1.030 139 V CA -0.682 61.628 62.300 0.018 0.000 0.844 139 V CB 1.117 32.940 31.823 0.000 0.000 1.015 139 V HN 0.438 nan 8.190 nan 0.000 0.460 140 S N 3.177 118.907 115.700 0.050 0.000 2.645 140 S HA 0.134 4.604 4.470 0.000 0.000 0.266 140 S C 1.271 175.907 174.600 0.061 0.000 1.258 140 S CA 0.310 58.546 58.200 0.059 0.000 0.990 140 S CB 1.371 64.588 63.200 0.028 0.000 0.967 140 S HN 0.615 nan 8.310 nan 0.000 0.556 141 T N 1.306 115.860 114.554 0.000 0.000 2.915 141 T HA -0.001 4.349 4.350 0.000 0.000 0.269 141 T C 1.057 175.731 174.700 -0.042 0.000 1.071 141 T CA 1.259 63.269 62.100 -0.151 0.000 1.132 141 T CB -0.617 68.122 68.868 -0.215 0.000 0.878 141 T HN 0.781 nan 8.240 nan 0.000 0.479 142 S N 1.610 117.315 115.700 0.009 0.000 2.626 142 S HA -0.049 4.421 4.470 0.000 0.000 0.303 142 S C -0.143 174.511 174.600 0.090 0.000 1.256 142 S CA -0.575 57.658 58.200 0.056 0.000 1.069 142 S CB -0.102 63.120 63.200 0.036 0.000 0.807 142 S HN 0.486 nan 8.310 nan 0.000 0.500 143 W N 6.806 128.096 121.300 -0.017 0.000 2.210 143 W HA 0.259 4.919 4.660 0.000 0.000 0.330 143 W C -0.333 176.183 176.519 -0.005 0.000 1.334 143 W CA -0.373 56.969 57.345 -0.005 0.000 1.227 143 W CB 0.368 29.819 29.460 -0.016 0.000 1.178 143 W HN 0.606 nan 8.180 nan 0.000 0.560 144 R N 5.127 124.999 120.500 -1.046 0.000 2.564 144 R HA 0.151 4.491 4.340 0.000 0.000 0.284 144 R C -0.436 175.163 176.300 -1.169 0.000 1.031 144 R CA -1.096 54.535 56.100 -0.781 0.000 0.904 144 R CB 2.124 32.189 30.300 -0.392 0.000 1.199 144 R HN 0.539 nan 8.270 nan 0.000 0.443 145 K N 4.379 124.442 120.400 -0.561 0.000 2.472 145 K HA 0.073 4.393 4.320 0.000 0.000 0.280 145 K C -1.900 174.539 176.600 -0.269 0.000 1.028 145 K CA -0.856 55.286 56.287 -0.241 0.000 1.045 145 K CB 0.468 32.986 32.500 0.028 0.000 0.902 145 K HN 0.235 nan 8.250 nan 0.000 0.478 146 P HA 0.070 nan 4.420 nan 0.000 0.276 146 P C -0.740 176.525 177.300 -0.058 0.000 1.243 146 P CA -0.012 63.004 63.100 -0.141 0.000 0.768 146 P CB 0.824 32.482 31.700 -0.070 0.000 0.856 147 R N 1.884 122.349 120.500 -0.060 0.000 2.437 147 R HA 0.177 4.517 4.340 0.000 0.000 0.257 147 R C 1.227 177.516 176.300 -0.020 0.000 0.927 147 R CA -0.218 55.864 56.100 -0.030 0.000 1.078 147 R CB 0.424 30.703 30.300 -0.035 0.000 1.161 147 R HN 0.519 nan 8.270 nan 0.000 0.529 148 G N 1.504 110.289 108.800 -0.023 0.000 2.353 148 G HA2 -0.085 3.875 3.960 0.000 0.000 0.239 148 G HA3 -0.085 3.875 3.960 0.000 0.000 0.239 148 G C 0.775 175.672 174.900 -0.004 0.000 1.295 148 G CA -0.303 44.788 45.100 -0.015 0.000 0.884 148 G HN 0.072 nan 8.290 nan 0.000 0.537 149 Q N 1.381 121.179 119.800 -0.002 0.000 2.181 149 Q HA -0.076 4.264 4.340 0.000 0.000 0.205 149 Q C 2.336 178.340 176.000 0.007 0.000 0.980 149 Q CA 1.171 56.976 55.803 0.004 0.000 0.862 149 Q CB -0.072 28.667 28.738 0.002 0.000 0.905 149 Q HN 0.703 nan 8.270 nan 0.000 0.429 150 L N 0.238 121.463 121.223 0.004 0.000 2.640 150 L HA 0.183 4.523 4.340 0.000 0.000 0.230 150 L C 0.901 177.776 176.870 0.008 0.000 1.123 150 L CA -0.392 54.452 54.840 0.006 0.000 0.900 150 L CB 0.315 42.376 42.059 0.003 0.000 1.146 150 L HN -0.097 nan 8.230 nan 0.000 0.484 151 S N 0.818 116.522 115.700 0.007 0.000 2.593 151 S HA -0.064 4.406 4.470 0.000 0.000 0.300 151 S C 1.469 176.083 174.600 0.023 0.000 1.267 151 S CA -0.196 58.010 58.200 0.009 0.000 1.065 151 S CB 0.508 63.711 63.200 0.005 0.000 0.807 151 S HN 0.160 nan 8.310 nan 0.000 0.499 152 K N 4.046 124.461 120.400 0.026 0.000 2.097 152 K HA -0.102 4.218 4.320 0.000 0.000 0.205 152 K C 2.116 178.747 176.600 0.052 0.000 1.050 152 K CA 1.439 57.747 56.287 0.035 0.000 0.938 152 K CB -0.562 31.959 32.500 0.034 0.000 0.718 152 K HN 0.839 nan 8.250 nan 0.000 0.442 153 Q N 0.951 120.788 119.800 0.061 0.000 2.046 153 Q HA -0.114 4.226 4.340 0.000 0.000 0.200 153 Q C 2.288 178.350 176.000 0.102 0.000 0.975 153 Q CA 1.183 57.042 55.803 0.094 0.000 0.836 153 Q CB 0.038 28.843 28.738 0.111 0.000 0.896 153 Q HN 0.176 nan 8.270 nan 0.000 0.428 154 R N 0.166 120.712 120.500 0.077 0.000 2.105 154 R HA -0.133 4.207 4.340 0.000 0.000 0.239 154 R C 1.894 178.238 176.300 0.073 0.000 1.135 154 R CA 1.482 57.629 56.100 0.078 0.000 0.967 154 R CB 0.007 30.335 30.300 0.047 0.000 0.861 154 R HN 0.183 nan 8.270 nan 0.000 0.442 155 R N -0.928 119.607 120.500 0.059 0.000 2.307 155 R HA 0.039 4.379 4.340 0.000 0.000 0.199 155 R C 0.883 177.218 176.300 0.059 0.000 1.000 155 R CA 0.611 56.742 56.100 0.051 0.000 1.023 155 R CB 0.257 30.580 30.300 0.038 0.000 0.908 155 R HN 0.521 nan 8.270 nan 0.000 0.473 156 G N 1.479 110.324 108.800 0.075 0.000 2.160 156 G HA2 -0.271 3.689 3.960 0.000 0.000 0.244 156 G HA3 -0.271 3.689 3.960 0.000 0.000 0.244 156 G C 0.134 175.072 174.900 0.065 0.000 1.022 156 G CA -0.283 44.865 45.100 0.080 0.000 0.741 156 G HN 0.248 nan 8.290 nan 0.000 0.508 157 I N 0.679 121.283 120.570 0.057 0.000 2.598 157 I HA 0.086 4.256 4.170 0.000 0.000 0.284 157 I C 1.280 177.425 176.117 0.045 0.000 1.140 157 I CA -0.084 61.243 61.300 0.045 0.000 1.420 157 I CB 0.803 38.826 38.000 0.038 0.000 1.387 157 I HN 0.154 nan 8.210 nan 0.000 0.553 158 K N 5.616 126.038 120.400 0.037 0.000 2.453 158 K HA 0.086 4.406 4.320 0.000 0.000 0.280 158 K C 0.891 177.507 176.600 0.027 0.000 1.045 158 K CA 1.057 57.364 56.287 0.033 0.000 1.059 158 K CB 0.126 32.641 32.500 0.025 0.000 0.901 158 K HN 0.963 nan 8.250 nan 0.000 0.475 159 G N 4.097 112.913 108.800 0.026 0.000 2.253 159 G HA2 -0.162 3.798 3.960 0.000 0.000 0.209 159 G HA3 -0.162 3.798 3.960 0.000 0.000 0.209 159 G C 0.464 175.380 174.900 0.027 0.000 0.997 159 G CA -0.322 44.789 45.100 0.018 0.000 0.640 159 G HN 0.577 nan 8.290 nan 0.000 0.496 160 K N 1.531 121.957 120.400 0.045 0.000 2.437 160 K HA 0.469 4.789 4.320 0.000 0.000 0.198 160 K C 1.185 177.836 176.600 0.085 0.000 1.024 160 K CA 0.706 57.032 56.287 0.066 0.000 1.148 160 K CB -0.049 32.493 32.500 0.071 0.000 0.860 160 K HN 1.729 nan 8.250 nan 0.000 0.515 161 G N 1.658 110.492 108.800 0.057 0.000 2.716 161 G HA2 -0.177 3.783 3.960 0.000 0.000 0.686 161 G HA3 -0.177 3.783 3.960 0.000 0.000 0.686 161 G C -1.028 173.914 174.900 0.069 0.000 1.337 161 G CA -0.860 44.267 45.100 0.045 0.000 0.829 161 G HN 0.172 nan 8.290 nan 0.000 0.599 162 D N 0.185 120.566 120.400 -0.031 0.000 2.341 162 D HA 0.475 5.115 4.640 0.000 0.000 0.245 162 D C 0.555 176.941 176.300 0.143 0.000 1.106 162 D CA 0.631 54.638 54.000 0.011 0.000 0.905 162 D CB 1.459 42.138 40.800 -0.201 0.000 1.202 162 D HN 0.384 nan 8.370 nan 0.000 0.426 163 T N 0.984 115.679 114.554 0.235 0.000 2.795 163 T HA 0.210 4.560 4.350 0.000 0.000 0.282 163 T C 0.101 174.813 174.700 0.021 0.000 0.980 163 T CA -0.661 61.589 62.100 0.251 0.000 1.012 163 T CB 0.832 69.889 68.868 0.316 0.000 0.936 163 T HN 0.016 nan 8.240 nan 0.000 0.457 164 V N 6.056 125.663 119.914 -0.511 0.000 2.625 164 V HA 0.074 4.194 4.120 0.000 0.000 0.305 164 V C 0.525 176.490 176.094 -0.216 0.000 1.055 164 V CA 0.918 62.745 62.300 -0.789 0.000 1.209 164 V CB -0.226 30.956 31.823 -1.070 0.000 0.877 164 V HN 0.851 nan 8.190 nan 0.000 0.489 165 E N 2.593 122.763 120.200 -0.049 0.000 2.383 165 E HA 0.556 4.906 4.350 0.000 0.000 0.275 165 E C 0.609 177.266 176.600 0.094 0.000 0.918 165 E CA -0.345 56.114 56.400 0.099 0.000 0.764 165 E CB 1.941 31.773 29.700 0.220 0.000 1.252 165 E HN 0.535 nan 8.360 nan 0.000 0.449 166 A N 1.655 124.498 122.820 0.038 0.000 2.024 166 A HA -0.124 4.196 4.320 0.000 0.000 0.220 166 A C 1.904 179.505 177.584 0.028 0.000 1.164 166 A CA 1.978 54.026 52.037 0.018 0.000 0.643 166 A CB -0.895 18.107 19.000 0.003 0.000 0.806 166 A HN 0.735 nan 8.150 nan 0.000 0.451 167 G N -1.631 107.178 108.800 0.014 0.000 2.479 167 G HA2 -0.170 3.790 3.960 0.000 0.000 0.220 167 G HA3 -0.170 3.790 3.960 0.000 0.000 0.220 167 G C 1.094 175.902 174.900 -0.153 0.000 1.115 167 G CA 0.937 45.983 45.100 -0.090 0.000 0.757 167 G HN 0.508 nan 8.290 nan 0.000 0.560 168 F N 0.556 120.503 119.950 -0.005 0.000 2.789 168 F HA 0.309 4.836 4.527 0.000 0.000 0.300 168 F C 1.523 177.321 175.800 -0.002 0.000 1.132 168 F CA -0.369 57.647 58.000 0.027 0.000 1.404 168 F CB 0.198 39.257 39.000 0.098 0.000 1.114 168 F HN -0.187 nan 8.300 nan 0.000 0.584 169 R N 1.436 122.002 120.500 0.111 0.000 2.678 169 R HA -0.010 4.330 4.340 0.000 0.000 0.264 169 R C 0.664 176.993 176.300 0.047 0.000 0.995 169 R CA 0.213 56.344 56.100 0.053 0.000 1.098 169 R CB 0.080 30.391 30.300 0.018 0.000 0.949 169 R HN 0.198 nan 8.270 nan 0.000 0.422 170 S N 2.581 118.305 115.700 0.040 0.000 2.617 170 S HA 0.426 4.896 4.470 0.000 0.000 0.269 170 S C -2.374 172.238 174.600 0.020 0.000 1.292 170 S CA -1.462 56.759 58.200 0.035 0.000 1.010 170 S CB 1.035 64.257 63.200 0.036 0.000 0.944 170 S HN 0.285 nan 8.310 nan 0.000 0.536 171 P HA 0.156 nan 4.420 nan 0.000 0.264 171 P C 0.783 178.090 177.300 0.011 0.000 1.193 171 P CA 0.004 63.111 63.100 0.010 0.000 0.763 171 P CB 0.113 31.819 31.700 0.010 0.000 0.810 172 T N 2.856 117.415 114.554 0.007 0.000 2.653 172 T HA -0.281 4.069 4.350 0.000 0.000 0.268 172 T C 1.745 176.451 174.700 0.010 0.000 1.035 172 T CA 2.228 64.333 62.100 0.008 0.000 1.154 172 T CB -0.668 68.203 68.868 0.005 0.000 0.862 172 T HN 0.511 nan 8.240 nan 0.000 0.441 173 A N -0.214 122.611 122.820 0.008 0.000 2.178 173 A HA 0.069 4.389 4.320 0.000 0.000 0.218 173 A C 2.195 179.785 177.584 0.010 0.000 1.157 173 A CA 1.104 53.145 52.037 0.007 0.000 0.689 173 A CB -0.227 18.775 19.000 0.003 0.000 0.787 173 A HN 0.416 nan 8.150 nan 0.000 0.465 174 V N -1.541 118.382 119.914 0.014 0.000 3.426 174 V HA 0.147 4.267 4.120 0.000 0.000 0.279 174 V C 0.933 177.043 176.094 0.026 0.000 1.544 174 V CA -0.290 62.022 62.300 0.019 0.000 1.017 174 V CB -0.141 31.692 31.823 0.017 0.000 0.821 174 V HN 0.555 nan 8.190 nan 0.000 0.432 175 R N 1.033 121.547 120.500 0.023 0.000 2.501 175 R HA 0.224 4.564 4.340 0.000 0.000 0.319 175 R C 1.285 177.602 176.300 0.029 0.000 0.913 175 R CA 1.452 57.566 56.100 0.024 0.000 1.104 175 R CB -0.232 30.079 30.300 0.018 0.000 0.901 175 R HN 0.515 nan 8.270 nan 0.000 0.407 176 G N 3.267 112.086 108.800 0.033 0.000 2.213 176 G HA2 -0.259 3.701 3.960 0.000 0.000 0.226 176 G HA3 -0.259 3.701 3.960 0.000 0.000 0.226 176 G C -0.140 174.796 174.900 0.060 0.000 0.992 176 G CA -0.046 45.078 45.100 0.040 0.000 0.632 176 G HN 0.566 nan 8.290 nan 0.000 0.511 177 K N 1.117 121.556 120.400 0.064 0.000 2.295 177 K HA 0.292 4.612 4.320 0.000 0.000 0.270 177 K C 0.593 177.264 176.600 0.118 0.000 1.011 177 K CA -0.635 55.711 56.287 0.099 0.000 0.953 177 K CB 0.509 33.056 32.500 0.080 0.000 0.956 177 K HN 0.395 nan 8.250 nan 0.000 0.477 178 H N 4.415 123.533 119.070 0.079 0.000 2.852 178 H HA 0.000 4.556 4.556 0.000 0.000 0.362 178 H C -1.617 173.755 175.328 0.073 0.000 1.122 178 H CA -1.225 54.872 56.048 0.082 0.000 1.419 178 H CB 1.096 30.927 29.762 0.115 0.000 1.401 178 H HN 0.423 nan 8.280 nan 0.000 0.609 179 P HA -0.177 nan 4.420 nan 0.000 0.220 179 P C 1.285 178.632 177.300 0.079 0.000 1.144 179 P CA 1.626 64.671 63.100 -0.092 0.000 0.800 179 P CB 0.058 31.659 31.700 -0.164 0.000 0.772 180 S N -1.553 114.369 115.700 0.370 0.000 2.481 180 S HA 0.152 4.622 4.470 0.000 0.000 0.231 180 S C 1.789 176.442 174.600 0.088 0.000 0.996 180 S CA 1.129 59.491 58.200 0.271 0.000 0.942 180 S CB -0.999 62.442 63.200 0.401 0.000 0.768 180 S HN 0.330 nan 8.310 nan 0.000 0.520 181 G N -0.114 108.749 108.800 0.105 0.000 2.278 181 G HA2 -0.163 3.797 3.960 0.000 0.000 0.210 181 G HA3 -0.163 3.797 3.960 0.000 0.000 0.210 181 G C 0.016 174.895 174.900 -0.035 0.000 1.000 181 G CA -0.295 44.788 45.100 -0.029 0.000 0.635 181 G HN 0.469 nan 8.290 nan 0.000 0.495 182 F N 1.968 121.953 119.950 0.058 0.000 2.490 182 F HA 0.466 4.993 4.527 0.000 0.000 0.336 182 F C 1.013 176.839 175.800 0.043 0.000 1.178 182 F CA 0.091 58.105 58.000 0.022 0.000 1.301 182 F CB 0.586 39.564 39.000 -0.038 0.000 1.175 182 F HN -0.094 nan 8.300 nan 0.000 0.593 183 E N 2.074 122.442 120.200 0.279 0.000 2.197 183 E HA 0.171 4.521 4.350 0.000 0.000 0.281 183 E C -0.636 176.041 176.600 0.129 0.000 0.995 183 E CA -0.405 56.090 56.400 0.159 0.000 0.808 183 E CB 1.310 31.076 29.700 0.110 0.000 1.093 183 E HN 0.560 nan 8.360 nan 0.000 0.394 184 E N 1.087 121.342 120.200 0.091 0.000 2.313 184 E HA 0.340 4.690 4.350 0.000 0.000 0.272 184 E C -0.651 175.954 176.600 0.008 0.000 1.038 184 E CA -0.559 55.862 56.400 0.034 0.000 0.863 184 E CB 1.700 31.429 29.700 0.048 0.000 1.060 184 E HN 0.081 nan 8.360 nan 0.000 0.402 185 V N 3.108 123.004 119.914 -0.030 0.000 2.443 185 V HA 0.229 4.349 4.120 0.000 0.000 0.293 185 V C -0.189 175.863 176.094 -0.070 0.000 1.021 185 V CA -0.845 61.434 62.300 -0.036 0.000 0.848 185 V CB 1.544 33.344 31.823 -0.039 0.000 0.998 185 V HN 0.548 nan 8.190 nan 0.000 0.424 186 R N 3.462 123.917 120.500 -0.074 0.000 2.370 186 R HA 0.476 4.816 4.340 0.000 0.000 0.309 186 R C -0.948 175.205 176.300 -0.245 0.000 1.059 186 R CA 0.266 56.274 56.100 -0.153 0.000 0.981 186 R CB 0.966 31.199 30.300 -0.112 0.000 0.972 186 R HN 0.511 nan 8.270 nan 0.000 0.437 187 V N 5.922 125.646 119.914 -0.316 0.000 2.487 187 V HA 0.302 4.422 4.120 0.000 0.000 0.298 187 V C -0.074 175.789 176.094 -0.385 0.000 1.028 187 V CA -0.400 61.734 62.300 -0.276 0.000 0.860 187 V CB 1.673 33.414 31.823 -0.138 0.000 0.991 187 V HN 0.962 nan 8.190 nan 0.000 0.427 188 H N 5.177 124.242 119.070 -0.009 0.000 2.729 188 H HA 0.291 4.848 4.556 0.000 0.000 0.263 188 H C 0.474 175.798 175.328 -0.008 0.000 0.961 188 H CA 0.525 56.569 56.048 -0.006 0.000 1.217 188 H CB 0.787 30.546 29.762 -0.004 0.000 1.447 188 H HN 0.797 nan 8.280 nan 0.000 0.496 189 N N -1.053 117.698 118.700 0.084 0.000 3.277 189 N HA 0.052 4.792 4.740 0.000 0.000 0.278 189 N C 0.419 175.939 175.510 0.016 0.000 1.544 189 N CA -0.488 52.589 53.050 0.045 0.000 0.869 189 N CB 1.819 40.337 38.487 0.051 0.000 1.584 189 N HN -0.272 nan 8.380 nan 0.000 0.564 190 V N 0.751 120.670 119.914 0.009 0.000 2.343 190 V HA -0.208 3.912 4.120 0.000 0.000 0.247 190 V C 1.587 177.681 176.094 0.000 0.000 1.051 190 V CA 1.881 64.180 62.300 -0.002 0.000 1.036 190 V CB -0.767 31.055 31.823 -0.003 0.000 0.654 190 V HN 0.657 nan 8.190 nan 0.000 0.451 191 D N -0.037 120.368 120.400 0.008 0.000 2.309 191 D HA -0.161 4.479 4.640 0.000 0.000 0.212 191 D C 1.515 177.821 176.300 0.011 0.000 0.968 191 D CA 1.056 55.061 54.000 0.009 0.000 0.882 191 D CB -0.142 40.666 40.800 0.013 0.000 0.918 191 D HN 0.459 nan 8.370 nan 0.000 0.503 192 D N 0.351 120.760 120.400 0.015 0.000 2.317 192 D HA 0.002 4.642 4.640 0.000 0.000 0.211 192 D C 2.183 178.478 176.300 -0.008 0.000 0.966 192 D CA 0.080 54.088 54.000 0.013 0.000 0.876 192 D CB 0.158 40.971 40.800 0.021 0.000 0.927 192 D HN 0.277 nan 8.370 nan 0.000 0.519 193 L N 0.477 121.692 121.223 -0.015 0.000 2.376 193 L HA 0.008 4.348 4.340 0.000 0.000 0.219 193 L C 1.102 177.962 176.870 -0.017 0.000 1.133 193 L CA 0.298 55.123 54.840 -0.025 0.000 0.816 193 L CB -0.082 41.960 42.059 -0.028 0.000 0.933 193 L HN -0.100 nan 8.230 nan 0.000 0.449 194 E N 0.258 120.453 120.200 -0.008 0.000 2.299 194 E HA 0.242 4.592 4.350 0.000 0.000 0.272 194 E C 0.859 177.458 176.600 -0.001 0.000 1.043 194 E CA 0.653 57.051 56.400 -0.004 0.000 0.895 194 E CB 0.398 30.097 29.700 -0.000 0.000 1.011 194 E HN 0.272 nan 8.360 nan 0.000 0.432 195 G N 2.864 111.663 108.800 -0.001 0.000 2.179 195 G HA2 -0.225 3.735 3.960 0.000 0.000 0.220 195 G HA3 -0.225 3.735 3.960 0.000 0.000 0.220 195 G C -0.067 174.834 174.900 0.003 0.000 0.990 195 G CA -0.023 45.078 45.100 0.002 0.000 0.646 195 G HN 0.496 nan 8.290 nan 0.000 0.517 196 V N 1.633 121.545 119.914 -0.003 0.000 2.432 196 V HA 0.473 4.593 4.120 0.000 0.000 0.275 196 V C 0.065 176.161 176.094 0.003 0.000 1.043 196 V CA -0.613 61.684 62.300 -0.004 0.000 0.925 196 V CB 1.790 33.600 31.823 -0.022 0.000 0.985 196 V HN 0.321 nan 8.190 nan 0.000 0.466 197 D N 4.132 124.544 120.400 0.020 0.000 2.393 197 D HA 0.188 4.828 4.640 0.000 0.000 0.232 197 D C 1.282 177.617 176.300 0.058 0.000 1.192 197 D CA 0.088 54.110 54.000 0.036 0.000 0.882 197 D CB 1.591 42.419 40.800 0.046 0.000 1.038 197 D HN 0.642 nan 8.370 nan 0.000 0.499 198 G N 3.333 112.157 108.800 0.040 0.000 2.586 198 G HA2 -0.211 3.749 3.960 0.000 0.000 0.215 198 G HA3 -0.211 3.749 3.960 0.000 0.000 0.215 198 G C 0.972 175.973 174.900 0.169 0.000 1.128 198 G CA 0.206 45.334 45.100 0.047 0.000 0.774 198 G HN 0.481 nan 8.290 nan 0.000 0.543 199 D N -0.810 119.686 120.400 0.159 0.000 2.327 199 D HA 0.035 4.675 4.640 0.000 0.000 0.205 199 D C 2.018 178.432 176.300 0.189 0.000 0.989 199 D CA 0.744 54.843 54.000 0.166 0.000 0.873 199 D CB 0.382 41.223 40.800 0.068 0.000 0.955 199 D HN 0.191 nan 8.370 nan 0.000 0.515 200 T N -0.082 114.598 114.554 0.212 0.000 2.969 200 T HA 0.112 4.462 4.350 0.000 0.000 0.250 200 T C 0.250 175.168 174.700 0.362 0.000 1.021 200 T CA 0.097 62.300 62.100 0.172 0.000 1.003 200 T CB 1.126 70.043 68.868 0.081 0.000 1.040 200 T HN 0.026 nan 8.240 nan 0.000 0.492 201 E N 0.387 120.798 120.200 0.352 0.000 2.277 201 E HA 0.751 5.101 4.350 0.000 0.000 0.266 201 E C -1.100 175.415 176.600 -0.142 0.000 0.901 201 E CA -0.925 55.605 56.400 0.217 0.000 0.782 201 E CB 2.329 32.071 29.700 0.070 0.000 1.228 201 E HN 0.208 nan 8.360 nan 0.000 0.424 202 A N 1.307 123.916 122.820 -0.353 0.000 2.384 202 A HA 0.668 4.988 4.320 0.000 0.000 0.312 202 A C -1.152 176.255 177.584 -0.295 0.000 1.113 202 A CA -0.673 50.984 52.037 -0.633 0.000 0.779 202 A CB 1.778 20.216 19.000 -0.936 0.000 1.307 202 A HN 0.358 nan 8.150 nan 0.000 0.436 203 V N 0.979 120.738 119.914 -0.259 0.000 2.547 203 V HA 0.701 4.821 4.120 0.000 0.000 0.299 203 V C -0.122 175.883 176.094 -0.148 0.000 1.040 203 V CA -0.733 61.467 62.300 -0.167 0.000 0.913 203 V CB 1.624 33.364 31.823 -0.138 0.000 0.992 203 V HN 0.919 nan 8.190 nan 0.000 0.449 204 R N 5.714 126.143 120.500 -0.118 0.000 2.388 204 R HA 0.539 4.879 4.340 0.000 0.000 0.314 204 R C -0.974 175.259 176.300 -0.112 0.000 0.959 204 R CA -0.574 55.468 56.100 -0.096 0.000 0.851 204 R CB 1.038 31.300 30.300 -0.063 0.000 1.168 204 R HN 0.742 nan 8.270 nan 0.000 0.472 205 I N 4.213 124.727 120.570 -0.092 0.000 2.452 205 I HA 0.158 4.328 4.170 0.000 0.000 0.287 205 I C 0.927 176.999 176.117 -0.075 0.000 1.079 205 I CA -0.245 60.998 61.300 -0.094 0.000 1.387 205 I CB 1.280 39.246 38.000 -0.058 0.000 1.404 205 I HN 0.701 nan 8.210 nan 0.000 0.522 206 A N 4.861 127.615 122.820 -0.109 0.000 2.561 206 A HA 0.045 4.365 4.320 0.000 0.000 0.234 206 A C 1.514 179.108 177.584 0.017 0.000 1.055 206 A CA 0.411 52.431 52.037 -0.029 0.000 0.756 206 A CB 0.180 19.220 19.000 0.067 0.000 0.986 206 A HN 0.937 nan 8.150 nan 0.000 0.505 207 S N 1.955 117.672 115.700 0.029 0.000 2.382 207 S HA -0.202 4.268 4.470 0.000 0.000 0.228 207 S C 1.614 176.235 174.600 0.035 0.000 1.027 207 S CA 1.546 59.763 58.200 0.029 0.000 0.991 207 S CB -0.353 62.864 63.200 0.028 0.000 0.823 207 S HN 0.755 nan 8.310 nan 0.000 0.469 208 K N 0.940 121.369 120.400 0.049 0.000 2.103 208 K HA 0.028 4.348 4.320 0.000 0.000 0.207 208 K C 0.243 176.868 176.600 0.042 0.000 1.048 208 K CA 0.777 57.092 56.287 0.046 0.000 0.930 208 K CB -0.609 31.924 32.500 0.055 0.000 0.716 208 K HN 0.257 nan 8.250 nan 0.000 0.444 209 V N 2.121 122.066 119.914 0.051 0.000 2.584 209 V HA -0.059 4.061 4.120 0.000 0.000 0.303 209 V C 1.071 177.180 176.094 0.025 0.000 1.035 209 V CA 0.186 62.510 62.300 0.041 0.000 1.172 209 V CB 0.347 32.193 31.823 0.038 0.000 0.896 209 V HN 0.324 nan 8.190 nan 0.000 0.486 210 G N 3.347 112.160 108.800 0.021 0.000 2.599 210 G HA2 0.419 4.379 3.960 0.000 0.000 0.264 210 G HA3 0.419 4.379 3.960 0.000 0.000 0.264 210 G C 1.055 175.962 174.900 0.012 0.000 1.200 210 G CA -0.030 45.079 45.100 0.016 0.000 0.896 210 G HN 1.029 nan 8.290 nan 0.000 0.536 211 A N 0.294 123.121 122.820 0.011 0.000 1.908 211 A HA -0.105 4.215 4.320 0.000 0.000 0.218 211 A C 2.348 179.935 177.584 0.005 0.000 1.181 211 A CA 1.938 53.981 52.037 0.009 0.000 0.627 211 A CB -0.473 18.534 19.000 0.011 0.000 0.818 211 A HN 0.690 nan 8.150 nan 0.000 0.445 212 R N -0.191 120.312 120.500 0.005 0.000 2.080 212 R HA -0.181 4.159 4.340 0.000 0.000 0.236 212 R C 2.288 178.589 176.300 0.002 0.000 1.137 212 R CA 2.087 58.188 56.100 0.003 0.000 0.943 212 R CB -0.325 29.977 30.300 0.004 0.000 0.846 212 R HN 0.508 nan 8.270 nan 0.000 0.431 213 K N 0.105 120.508 120.400 0.005 0.000 2.148 213 K HA -0.116 4.204 4.320 0.000 0.000 0.204 213 K C 2.250 178.850 176.600 0.000 0.000 1.050 213 K CA 1.137 57.426 56.287 0.005 0.000 0.942 213 K CB 0.052 32.559 32.500 0.011 0.000 0.724 213 K HN 0.155 nan 8.250 nan 0.000 0.446 214 R N 0.491 120.991 120.500 -0.000 0.000 2.081 214 R HA -0.160 4.180 4.340 0.000 0.000 0.235 214 R C 2.268 178.559 176.300 -0.014 0.000 1.131 214 R CA 1.801 57.897 56.100 -0.007 0.000 0.960 214 R CB -0.184 30.114 30.300 -0.003 0.000 0.856 214 R HN 0.359 nan 8.270 nan 0.000 0.436 215 E N 0.764 120.958 120.200 -0.011 0.000 2.049 215 E HA -0.251 4.099 4.350 0.000 0.000 0.198 215 E C 2.008 178.597 176.600 -0.018 0.000 1.007 215 E CA 1.475 57.866 56.400 -0.015 0.000 0.809 215 E CB 0.098 29.791 29.700 -0.010 0.000 0.749 215 E HN 0.259 nan 8.360 nan 0.000 0.450 216 R N 0.024 120.516 120.500 -0.013 0.000 2.081 216 R HA -0.103 4.237 4.340 0.000 0.000 0.235 216 R C 2.555 178.844 176.300 -0.018 0.000 1.131 216 R CA 1.550 57.642 56.100 -0.013 0.000 0.960 216 R CB -0.336 29.960 30.300 -0.008 0.000 0.856 216 R HN 0.321 nan 8.270 nan 0.000 0.436 217 I N 0.786 121.344 120.570 -0.019 0.000 2.286 217 I HA -0.238 3.932 4.170 0.000 0.000 0.248 217 I C 2.078 178.173 176.117 -0.037 0.000 1.115 217 I CA 1.379 62.663 61.300 -0.026 0.000 1.392 217 I CB -0.268 37.717 38.000 -0.026 0.000 1.065 217 I HN 0.244 nan 8.210 nan 0.000 0.418 218 E N 0.852 121.028 120.200 -0.039 0.000 2.072 218 E HA -0.249 4.101 4.350 0.000 0.000 0.191 218 E C 2.056 178.627 176.600 -0.048 0.000 0.985 218 E CA 1.485 57.855 56.400 -0.050 0.000 0.801 218 E CB -0.061 29.608 29.700 -0.052 0.000 0.750 218 E HN 0.624 nan 8.360 nan 0.000 0.452 219 E N 0.857 121.034 120.200 -0.038 0.000 2.208 219 E HA -0.205 4.145 4.350 0.000 0.000 0.193 219 E C 1.816 178.397 176.600 -0.032 0.000 0.988 219 E CA 1.009 57.388 56.400 -0.035 0.000 0.828 219 E CB 0.001 29.684 29.700 -0.028 0.000 0.763 219 E HN 0.055 nan 8.360 nan 0.000 0.478 220 E N 0.936 121.118 120.200 -0.031 0.000 2.216 220 E HA 0.005 4.355 4.350 0.000 0.000 0.192 220 E C 1.869 178.448 176.600 -0.034 0.000 0.988 220 E CA 1.162 57.545 56.400 -0.028 0.000 0.834 220 E CB -0.065 29.621 29.700 -0.023 0.000 0.772 220 E HN 0.396 nan 8.360 nan 0.000 0.479 221 A N 0.507 123.301 122.820 -0.044 0.000 1.897 221 A HA -0.150 4.170 4.320 0.000 0.000 0.215 221 A C 2.128 179.678 177.584 -0.056 0.000 1.181 221 A CA 1.506 53.509 52.037 -0.056 0.000 0.620 221 A CB -0.547 18.410 19.000 -0.072 0.000 0.821 221 A HN 0.367 nan 8.150 nan 0.000 0.443 222 E N 0.171 120.339 120.200 -0.055 0.000 2.038 222 E HA -0.244 4.106 4.350 0.000 0.000 0.195 222 E C 1.209 177.786 176.600 -0.037 0.000 1.000 222 E CA 1.526 57.896 56.400 -0.051 0.000 0.803 222 E CB -0.224 29.446 29.700 -0.050 0.000 0.750 222 E HN 0.507 nan 8.360 nan 0.000 0.448 223 D N -0.250 120.131 120.400 -0.031 0.000 2.263 223 D HA -0.125 4.515 4.640 0.000 0.000 0.208 223 D C 1.253 177.541 176.300 -0.021 0.000 0.971 223 D CA 1.115 55.101 54.000 -0.023 0.000 0.867 223 D CB 0.062 40.849 40.800 -0.020 0.000 0.929 223 D HN 0.304 nan 8.370 nan 0.000 0.492 224 A N -0.240 122.565 122.820 -0.025 0.000 2.307 224 A HA 0.415 4.735 4.320 0.000 0.000 0.218 224 A C 1.594 179.166 177.584 -0.021 0.000 1.228 224 A CA 0.747 52.771 52.037 -0.022 0.000 0.857 224 A CB 0.004 18.989 19.000 -0.025 0.000 0.897 224 A HN 0.176 nan 8.150 nan 0.000 0.495 225 G N -0.278 108.508 108.800 -0.024 0.000 2.221 225 G HA2 -0.227 3.733 3.960 0.000 0.000 0.265 225 G HA3 -0.227 3.733 3.960 0.000 0.000 0.265 225 G C -0.059 174.822 174.900 -0.032 0.000 1.041 225 G CA 0.525 45.614 45.100 -0.019 0.000 0.807 225 G HN 0.535 nan 8.290 nan 0.000 0.502 226 I N -0.307 120.226 120.570 -0.062 0.000 2.404 226 I HA 0.430 4.600 4.170 0.000 0.000 0.293 226 I C 0.753 176.775 176.117 -0.159 0.000 0.992 226 I CA -1.078 60.155 61.300 -0.112 0.000 1.149 226 I CB 1.696 39.632 38.000 -0.107 0.000 1.315 226 I HN 0.156 nan 8.210 nan 0.000 0.446 227 R N 5.104 125.445 120.500 -0.265 0.000 2.390 227 R HA 0.489 4.829 4.340 0.000 0.000 0.291 227 R C -1.333 174.798 176.300 -0.282 0.000 1.070 227 R CA -0.387 55.544 56.100 -0.281 0.000 1.014 227 R CB 1.239 31.302 30.300 -0.396 0.000 1.007 227 R HN 0.474 nan 8.270 nan 0.000 0.466 228 V N 7.491 127.285 119.914 -0.199 0.000 2.333 228 V HA 0.087 4.207 4.120 0.000 0.000 0.274 228 V C 1.423 177.423 176.094 -0.157 0.000 1.028 228 V CA -0.331 61.868 62.300 -0.167 0.000 0.851 228 V CB 1.336 33.087 31.823 -0.120 0.000 1.000 228 V HN 0.906 nan 8.190 nan 0.000 0.456 229 L N 3.668 124.783 121.223 -0.179 0.000 2.129 229 L HA -0.103 4.237 4.340 0.000 0.000 0.212 229 L C 1.181 178.022 176.870 -0.049 0.000 1.087 229 L CA 1.227 55.976 54.840 -0.151 0.000 0.757 229 L CB -0.147 41.808 42.059 -0.174 0.000 0.896 229 L HN 0.892 nan 8.230 nan 0.000 0.434 230 N N -0.416 118.264 118.700 -0.034 0.000 2.904 230 N HA 0.260 5.000 4.740 0.000 0.000 0.257 230 N C -2.788 172.729 175.510 0.012 0.000 1.363 230 N CA -1.507 51.553 53.050 0.018 0.000 0.856 230 N CB 0.383 38.881 38.487 0.019 0.000 1.166 230 N HN 0.008 nan 8.380 nan 0.000 0.499 231 P HA 0.207 nan 4.420 nan 0.000 0.276 231 P C -0.343 176.948 177.300 -0.015 0.000 1.244 231 P CA -0.006 63.059 63.100 -0.058 0.000 0.801 231 P CB 1.073 32.676 31.700 -0.162 0.000 1.006 232 T N 1.861 116.380 114.554 -0.059 0.000 2.856 232 T HA 0.261 4.611 4.350 0.000 0.000 0.292 232 T C -0.467 174.177 174.700 -0.094 0.000 0.980 232 T CA 0.375 62.480 62.100 0.009 0.000 1.091 232 T CB -0.151 68.715 68.868 -0.003 0.000 0.936 232 T HN 0.180 nan 8.240 nan 0.000 0.503 233 Y N 1.931 122.227 120.300 -0.006 0.000 2.335 233 Y HA 0.502 5.052 4.550 0.000 0.000 0.339 233 Y C 0.165 176.062 175.900 -0.004 0.000 0.987 233 Y CA -0.704 57.393 58.100 -0.005 0.000 1.140 233 Y CB 0.917 39.376 38.460 -0.002 0.000 1.173 233 Y HN 0.295 nan 8.280 nan 0.000 0.486 234 V N 2.990 122.938 119.914 0.057 0.000 2.815 234 V HA 0.394 4.514 4.120 0.000 0.000 0.314 234 V C -0.804 175.319 176.094 0.048 0.000 1.064 234 V CA -1.359 60.967 62.300 0.042 0.000 0.952 234 V CB 2.020 33.844 31.823 0.002 0.000 1.020 234 V HN 0.572 nan 8.190 nan 0.000 0.439 235 E N 2.364 122.588 120.200 0.040 0.000 1.996 235 E HA 0.487 4.837 4.350 0.000 0.000 0.280 235 E C -0.457 176.156 176.600 0.020 0.000 1.092 235 E CA -0.181 56.240 56.400 0.035 0.000 0.862 235 E CB 0.778 30.496 29.700 0.030 0.000 1.066 235 E HN 0.332 nan 8.360 nan 0.000 0.396 236 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 31.824 31.823 0.001 0.000 1.184 236 V HN 0.000 nan 8.190 nan 0.000 0.556