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 1vq5_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 0.000 174.712 174.700 0.020 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 1.583 121.798 120.200 0.024 0.000 2.264 96 E HA 0.748 5.098 4.350 0.000 0.000 0.260 96 E C -0.910 175.720 176.600 0.050 0.000 0.961 96 E CA -1.037 55.384 56.400 0.034 0.000 0.834 96 E CB 1.511 31.231 29.700 0.033 0.000 1.230 96 E HN 0.187 nan 8.360 nan 0.000 0.412 97 L N 1.373 122.641 121.223 0.076 0.000 2.371 97 L HA 0.264 4.604 4.340 0.000 0.000 0.272 97 L C -0.039 176.919 176.870 0.146 0.000 1.124 97 L CA -0.375 54.544 54.840 0.131 0.000 0.816 97 L CB 0.786 42.955 42.059 0.184 0.000 1.129 97 L HN 0.511 nan 8.230 nan 0.000 0.448 98 Q N 2.558 122.414 119.800 0.093 0.000 2.289 98 Q HA 0.475 4.815 4.340 0.000 0.000 0.270 98 Q C -0.977 174.864 176.000 -0.265 0.000 1.038 98 Q CA -0.670 55.117 55.803 -0.027 0.000 0.812 98 Q CB 2.541 31.259 28.738 -0.033 0.000 1.300 98 Q HN 0.719 nan 8.270 nan 0.000 0.427 99 A N 2.788 125.269 122.820 -0.565 0.000 2.401 99 A HA 0.434 4.754 4.320 0.000 0.000 0.259 99 A C 0.114 177.465 177.584 -0.387 0.000 1.103 99 A CA -0.256 51.251 52.037 -0.883 0.000 0.789 99 A CB 0.365 18.725 19.000 -1.067 0.000 1.035 99 A HN 0.620 nan 8.150 nan 0.000 0.491 100 R N 1.015 121.336 120.500 -0.300 0.000 2.641 100 R HA 0.498 4.838 4.340 0.000 0.000 0.269 100 R C 0.873 177.084 176.300 -0.149 0.000 1.074 100 R CA 0.965 56.964 56.100 -0.169 0.000 1.133 100 R CB 0.432 30.659 30.300 -0.121 0.000 1.029 100 R HN 1.590 nan 8.270 nan 0.000 0.488 101 G N 0.676 109.413 108.800 -0.106 0.000 2.757 101 G HA2 -0.237 3.723 3.960 0.000 0.000 0.638 101 G HA3 -0.237 3.723 3.960 0.000 0.000 0.638 101 G C -0.369 174.482 174.900 -0.082 0.000 1.344 101 G CA -0.938 44.106 45.100 -0.092 0.000 0.855 101 G HN 0.498 nan 8.290 nan 0.000 0.537 102 L N 1.338 122.518 121.223 -0.072 0.000 2.416 102 L HA 0.192 4.532 4.340 0.000 0.000 0.243 102 L C 2.101 178.942 176.870 -0.049 0.000 1.373 102 L CA 0.210 55.020 54.840 -0.051 0.000 1.227 102 L CB -0.685 41.347 42.059 -0.044 0.000 1.428 102 L HN 0.686 nan 8.230 nan 0.000 0.425 103 T N -0.457 114.067 114.554 -0.050 0.000 2.881 103 T HA -0.101 4.249 4.350 0.000 0.000 0.270 103 T C 1.533 176.238 174.700 0.008 0.000 1.068 103 T CA 1.272 63.352 62.100 -0.033 0.000 1.131 103 T CB 0.011 68.854 68.868 -0.043 0.000 0.871 103 T HN 0.459 nan 8.240 nan 0.000 0.479 104 E N 0.802 121.012 120.200 0.016 0.000 2.479 104 E HA 0.141 4.491 4.350 0.000 0.000 0.193 104 E C 0.628 177.267 176.600 0.064 0.000 1.049 104 E CA -0.028 56.395 56.400 0.038 0.000 0.870 104 E CB 0.122 29.837 29.700 0.024 0.000 0.944 104 E HN 0.446 nan 8.360 nan 0.000 0.492 105 K N 1.473 121.921 120.400 0.080 0.000 2.448 105 K HA 0.059 4.379 4.320 0.000 0.000 0.278 105 K C -0.467 176.299 176.600 0.276 0.000 1.009 105 K CA 0.602 56.977 56.287 0.147 0.000 0.995 105 K CB 0.516 33.098 32.500 0.136 0.000 0.917 105 K HN -0.208 nan 8.250 nan 0.000 0.481 106 T N 6.146 120.801 114.554 0.167 0.000 2.863 106 T HA 0.396 4.746 4.350 0.000 0.000 0.285 106 T C -2.459 172.065 174.700 -0.293 0.000 1.009 106 T CA -1.325 60.742 62.100 -0.055 0.000 0.989 106 T CB 1.745 70.568 68.868 -0.076 0.000 1.004 106 T HN 0.577 nan 8.240 nan 0.000 0.455 107 P HA 0.278 nan 4.420 nan 0.000 0.275 107 P C -1.349 175.754 177.300 -0.329 0.000 1.266 107 P CA -0.435 62.172 63.100 -0.820 0.000 0.793 107 P CB 0.621 31.567 31.700 -1.257 0.000 1.074 108 D N 0.424 120.714 120.400 -0.184 0.000 2.425 108 D HA 0.441 5.081 4.640 0.000 0.000 0.240 108 D C -0.562 175.683 176.300 -0.092 0.000 1.080 108 D CA -0.426 53.511 54.000 -0.105 0.000 0.836 108 D CB 0.866 41.636 40.800 -0.050 0.000 1.125 108 D HN 0.211 nan 8.370 nan 0.000 0.525 109 L N 1.222 122.393 121.223 -0.088 0.000 2.362 109 L HA 0.417 4.757 4.340 0.000 0.000 0.271 109 L C 0.981 177.825 176.870 -0.044 0.000 1.002 109 L CA -1.062 53.739 54.840 -0.066 0.000 0.818 109 L CB 1.993 44.005 42.059 -0.077 0.000 1.298 109 L HN 0.477 nan 8.230 nan 0.000 0.420 110 S N -0.354 115.327 115.700 -0.031 0.000 2.598 110 S HA 0.027 4.497 4.470 0.000 0.000 0.256 110 S C 0.579 175.166 174.600 -0.023 0.000 1.350 110 S CA -0.405 57.782 58.200 -0.022 0.000 0.984 110 S CB 0.662 63.852 63.200 -0.015 0.000 0.930 110 S HN 0.655 nan 8.310 nan 0.000 0.577 111 D N 0.572 120.961 120.400 -0.019 0.000 2.117 111 D HA -0.108 4.532 4.640 0.000 0.000 0.197 111 D C 1.815 178.106 176.300 -0.015 0.000 0.987 111 D CA 1.551 55.541 54.000 -0.017 0.000 0.829 111 D CB -0.368 40.424 40.800 -0.014 0.000 0.961 111 D HN 0.745 nan 8.370 nan 0.000 0.460 112 E N 1.216 121.409 120.200 -0.012 0.000 2.077 112 E HA -0.161 4.189 4.350 0.000 0.000 0.193 112 E C 1.365 177.960 176.600 -0.010 0.000 0.989 112 E CA 1.258 57.653 56.400 -0.009 0.000 0.800 112 E CB -0.135 29.560 29.700 -0.007 0.000 0.746 112 E HN 0.082 nan 8.360 nan 0.000 0.452 113 D N -0.736 119.657 120.400 -0.013 0.000 2.183 113 D HA -0.019 4.621 4.640 0.000 0.000 0.203 113 D C 1.573 177.862 176.300 -0.018 0.000 0.969 113 D CA 1.328 55.320 54.000 -0.013 0.000 0.842 113 D CB -0.262 40.528 40.800 -0.017 0.000 0.957 113 D HN 0.297 nan 8.370 nan 0.000 0.484 114 A N 0.249 123.054 122.820 -0.025 0.000 2.016 114 A HA -0.081 4.239 4.320 0.000 0.000 0.217 114 A C 2.113 179.686 177.584 -0.019 0.000 1.162 114 A CA 0.841 52.860 52.037 -0.030 0.000 0.662 114 A CB -0.243 18.735 19.000 -0.037 0.000 0.812 114 A HN 0.070 nan 8.150 nan 0.000 0.450 115 R N -0.133 120.360 120.500 -0.012 0.000 2.055 115 R HA -0.002 4.338 4.340 0.000 0.000 0.228 115 R C 1.924 178.225 176.300 0.001 0.000 1.143 115 R CA 1.403 57.500 56.100 -0.006 0.000 0.945 115 R CB -0.414 29.883 30.300 -0.005 0.000 0.841 115 R HN 0.486 nan 8.270 nan 0.000 0.429 116 L N 0.929 122.153 121.223 0.001 0.000 2.079 116 L HA -0.221 4.119 4.340 0.000 0.000 0.210 116 L C 2.576 179.455 176.870 0.014 0.000 1.081 116 L CA 0.907 55.751 54.840 0.007 0.000 0.752 116 L CB -0.466 41.595 42.059 0.004 0.000 0.896 116 L HN 0.296 nan 8.230 nan 0.000 0.433 117 L N -0.574 120.654 121.223 0.008 0.000 2.083 117 L HA -0.178 4.162 4.340 0.000 0.000 0.209 117 L C 2.473 179.362 176.870 0.031 0.000 1.083 117 L CA 1.769 56.617 54.840 0.014 0.000 0.752 117 L CB -0.395 41.659 42.059 -0.008 0.000 0.899 117 L HN 0.129 nan 8.230 nan 0.000 0.433 118 T N -1.236 113.331 114.554 0.021 0.000 2.867 118 T HA -0.221 4.129 4.350 0.000 0.000 0.268 118 T C 1.723 176.471 174.700 0.079 0.000 1.057 118 T CA 1.474 63.600 62.100 0.043 0.000 1.136 118 T CB -0.086 68.793 68.868 0.019 0.000 0.874 118 T HN 0.453 nan 8.240 nan 0.000 0.466 119 Q N 0.933 120.761 119.800 0.047 0.000 2.020 119 Q HA -0.113 4.227 4.340 0.000 0.000 0.202 119 Q C 2.529 178.555 176.000 0.043 0.000 0.982 119 Q CA 1.259 57.083 55.803 0.036 0.000 0.838 119 Q CB -0.073 28.675 28.738 0.018 0.000 0.899 119 Q HN 0.358 nan 8.270 nan 0.000 0.423 120 R N -0.389 120.141 120.500 0.050 0.000 2.096 120 R HA -0.240 4.100 4.340 0.000 0.000 0.240 120 R C 2.487 178.824 176.300 0.063 0.000 1.139 120 R CA 1.946 58.076 56.100 0.051 0.000 0.952 120 R CB -0.549 29.783 30.300 0.053 0.000 0.854 120 R HN 0.515 nan 8.270 nan 0.000 0.436 121 H N 0.121 119.188 119.070 -0.005 0.000 2.457 121 H HA -0.091 4.465 4.556 0.000 0.000 0.294 121 H C 2.039 177.363 175.328 -0.008 0.000 1.064 121 H CA 1.553 57.596 56.048 -0.008 0.000 1.330 121 H CB 0.094 29.851 29.762 -0.010 0.000 1.395 121 H HN 0.208 nan 8.280 nan 0.000 0.541 122 R N 0.330 120.814 120.500 -0.025 0.000 2.055 122 R HA -0.047 4.293 4.340 0.000 0.000 0.226 122 R C 2.354 178.602 176.300 -0.088 0.000 1.135 122 R CA 1.162 57.219 56.100 -0.073 0.000 0.959 122 R CB -0.017 30.291 30.300 0.013 0.000 0.854 122 R HN 0.162 nan 8.270 nan 0.000 0.431 123 V N 0.761 120.648 119.914 -0.045 0.000 2.358 123 V HA -0.021 4.099 4.120 0.000 0.000 0.246 123 V C 1.632 177.701 176.094 -0.043 0.000 1.047 123 V CA 1.353 63.631 62.300 -0.037 0.000 1.035 123 V CB -1.082 30.731 31.823 -0.016 0.000 0.658 123 V HN 0.788 nan 8.190 nan 0.000 0.452 124 G N 1.236 110.007 108.800 -0.048 0.000 2.578 124 G HA2 -0.297 3.663 3.960 0.000 0.000 0.275 124 G HA3 -0.297 3.663 3.960 0.000 0.000 0.275 124 G C -0.129 174.770 174.900 -0.003 0.000 1.271 124 G CA 0.636 45.708 45.100 -0.046 0.000 0.941 124 G HN 0.932 nan 8.290 nan 0.000 0.564 125 K N -1.073 119.309 120.400 -0.030 0.000 2.625 125 K HA 0.606 4.926 4.320 0.000 0.000 0.284 125 K C -3.088 173.385 176.600 -0.212 0.000 0.984 125 K CA -1.247 55.020 56.287 -0.034 0.000 0.865 125 K CB 1.509 34.043 32.500 0.057 0.000 1.468 125 K HN 0.667 nan 8.250 nan 0.000 0.407 126 P HA 0.064 nan 4.420 nan 0.000 0.272 126 P C -0.026 176.873 177.300 -0.667 0.000 1.230 126 P CA -0.193 62.522 63.100 -0.641 0.000 0.788 126 P CB 0.834 31.961 31.700 -0.956 0.000 0.949 127 Q N 0.153 119.719 119.800 -0.390 0.000 2.135 127 Q HA -0.099 4.241 4.340 0.000 0.000 0.204 127 Q C 0.155 176.083 176.000 -0.119 0.000 0.981 127 Q CA 0.830 56.513 55.803 -0.201 0.000 0.856 127 Q CB -0.465 28.213 28.738 -0.100 0.000 0.902 127 Q HN 0.485 nan 8.270 nan 0.000 0.425 128 F N 0.485 120.339 119.950 -0.159 0.000 3.074 128 F HA -0.223 4.304 4.527 0.000 0.000 0.287 128 F C -0.156 175.678 175.800 0.056 0.000 0.932 128 F CA -0.596 57.254 58.000 -0.250 0.000 0.995 128 F CB -1.312 37.396 39.000 -0.486 0.000 0.966 128 F HN 0.155 nan 8.300 nan 0.000 0.721 129 N N 1.067 119.933 118.700 0.277 0.000 2.515 129 N HA 0.266 5.006 4.740 0.000 0.000 0.279 129 N C 0.342 176.107 175.510 0.425 0.000 1.164 129 N CA -0.599 52.578 53.050 0.211 0.000 0.982 129 N CB 0.794 39.187 38.487 -0.157 0.000 1.170 129 N HN 0.296 nan 8.380 nan 0.000 0.474 130 R N 0.993 121.641 120.500 0.247 0.000 2.698 130 R HA -0.067 4.273 4.340 0.000 0.000 0.266 130 R C 0.311 176.718 176.300 0.177 0.000 1.026 130 R CA -0.184 55.955 56.100 0.066 0.000 1.102 130 R CB 0.424 30.694 30.300 -0.051 0.000 0.978 130 R HN 0.582 nan 8.270 nan 0.000 0.436 131 Q N 3.502 123.319 119.800 0.029 0.000 2.286 131 Q HA -0.126 4.214 4.340 0.000 0.000 0.290 131 Q C -0.760 175.279 176.000 0.065 0.000 1.049 131 Q CA 0.274 56.130 55.803 0.088 0.000 0.923 131 Q CB 0.605 29.348 28.738 0.008 0.000 1.183 131 Q HN 0.716 nan 8.270 nan 0.000 0.383 132 D N 1.283 121.725 120.400 0.071 0.000 2.983 132 D HA -0.244 4.396 4.640 0.000 0.000 0.225 132 D C 0.847 177.013 176.300 -0.224 0.000 1.174 132 D CA 1.427 55.319 54.000 -0.180 0.000 0.831 132 D CB -1.282 39.417 40.800 -0.167 0.000 1.104 132 D HN 0.962 nan 8.370 nan 0.000 0.421 133 H N -0.054 119.023 119.070 0.012 0.000 2.489 133 H HA -0.136 4.420 4.556 0.000 0.000 0.293 133 H C 1.694 177.036 175.328 0.023 0.000 1.066 133 H CA 1.897 57.957 56.048 0.019 0.000 1.305 133 H CB -0.529 29.277 29.762 0.073 0.000 1.386 133 H HN 0.640 nan 8.280 nan 0.000 0.551 134 H N -0.056 118.517 119.070 -0.828 0.000 2.548 134 H HA 0.261 4.817 4.556 0.000 0.000 0.265 134 H C 1.599 176.797 175.328 -0.216 0.000 0.969 134 H CA 0.118 55.850 56.048 -0.528 0.000 1.155 134 H CB 0.142 29.576 29.762 -0.546 0.000 1.394 134 H HN 0.225 nan 8.280 nan 0.000 0.570 135 K N -0.483 119.551 120.400 -0.611 0.000 2.352 135 K HA 0.133 4.453 4.320 0.000 0.000 0.194 135 K C -0.117 176.370 176.600 -0.189 0.000 1.038 135 K CA 0.158 56.219 56.287 -0.378 0.000 1.023 135 K CB 0.603 32.849 32.500 -0.424 0.000 0.840 135 K HN -0.045 nan 8.250 nan 0.000 0.519 136 K N 0.748 121.056 120.400 -0.154 0.000 2.601 136 K HA 0.198 4.518 4.320 0.000 0.000 0.249 136 K C -0.200 176.375 176.600 -0.041 0.000 0.966 136 K CA -0.213 56.025 56.287 -0.081 0.000 0.827 136 K CB 1.198 33.652 32.500 -0.076 0.000 1.178 136 K HN -0.246 nan 8.250 nan 0.000 0.437 137 K N 1.647 122.034 120.400 -0.022 0.000 2.211 137 K HA -0.197 4.123 4.320 0.000 0.000 0.204 137 K C 1.311 177.915 176.600 0.007 0.000 1.047 137 K CA 1.665 57.953 56.287 0.002 0.000 0.935 137 K CB 0.089 32.591 32.500 0.003 0.000 0.728 137 K HN 0.520 nan 8.250 nan 0.000 0.452 138 R N 0.265 120.763 120.500 -0.004 0.000 2.235 138 R HA 0.023 4.363 4.340 0.000 0.000 0.213 138 R C 0.224 176.525 176.300 0.001 0.000 1.059 138 R CA 0.406 56.505 56.100 -0.002 0.000 0.997 138 R CB -0.043 30.251 30.300 -0.010 0.000 0.884 138 R HN -0.161 nan 8.270 nan 0.000 0.462 139 V N 3.041 122.957 119.914 0.003 0.000 2.348 139 V HA 0.147 4.267 4.120 0.000 0.000 0.270 139 V C 0.338 176.468 176.094 0.060 0.000 1.037 139 V CA -0.577 61.732 62.300 0.014 0.000 0.872 139 V CB 1.121 32.942 31.823 -0.003 0.000 1.002 139 V HN 0.454 nan 8.190 nan 0.000 0.464 140 S N 3.157 118.887 115.700 0.051 0.000 2.645 140 S HA 0.144 4.614 4.470 0.000 0.000 0.266 140 S C 1.302 175.945 174.600 0.072 0.000 1.258 140 S CA 0.306 58.545 58.200 0.065 0.000 0.990 140 S CB 1.402 64.622 63.200 0.032 0.000 0.967 140 S HN 0.637 nan 8.310 nan 0.000 0.556 141 T N 1.194 115.760 114.554 0.020 0.000 2.881 141 T HA -0.022 4.328 4.350 0.000 0.000 0.270 141 T C 1.071 175.747 174.700 -0.039 0.000 1.068 141 T CA 1.318 63.341 62.100 -0.129 0.000 1.131 141 T CB -0.687 68.066 68.868 -0.193 0.000 0.871 141 T HN 0.782 nan 8.240 nan 0.000 0.479 142 S N 1.410 117.117 115.700 0.012 0.000 2.593 142 S HA -0.043 4.427 4.470 0.000 0.000 0.300 142 S C -0.153 174.502 174.600 0.091 0.000 1.267 142 S CA -0.581 57.653 58.200 0.057 0.000 1.065 142 S CB -0.119 63.103 63.200 0.037 0.000 0.807 142 S HN 0.497 nan 8.310 nan 0.000 0.499 143 W N 6.656 127.943 121.300 -0.023 0.000 2.223 143 W HA 0.232 4.892 4.660 0.000 0.000 0.334 143 W C -0.232 176.275 176.519 -0.020 0.000 1.334 143 W CA -0.330 57.004 57.345 -0.018 0.000 1.246 143 W CB 0.353 29.791 29.460 -0.038 0.000 1.184 143 W HN 0.608 nan 8.180 nan 0.000 0.563 144 R N 4.947 124.779 120.500 -1.114 0.000 2.604 144 R HA 0.150 4.490 4.340 0.000 0.000 0.281 144 R C -0.608 174.947 176.300 -1.241 0.000 1.020 144 R CA -1.109 54.481 56.100 -0.851 0.000 0.899 144 R CB 2.175 32.220 30.300 -0.425 0.000 1.205 144 R HN 0.528 nan 8.270 nan 0.000 0.450 145 K N 4.318 124.350 120.400 -0.613 0.000 2.412 145 K HA 0.115 4.435 4.320 0.000 0.000 0.284 145 K C -1.889 174.545 176.600 -0.277 0.000 1.046 145 K CA -0.996 55.113 56.287 -0.297 0.000 0.999 145 K CB 0.491 32.977 32.500 -0.023 0.000 0.941 145 K HN 0.219 nan 8.250 nan 0.000 0.474 146 P HA 0.040 nan 4.420 nan 0.000 0.271 146 P C -0.761 176.500 177.300 -0.065 0.000 1.226 146 P CA 0.056 63.072 63.100 -0.141 0.000 0.765 146 P CB 0.816 32.474 31.700 -0.070 0.000 0.835 147 R N 1.920 122.381 120.500 -0.065 0.000 2.404 147 R HA 0.164 4.504 4.340 0.000 0.000 0.237 147 R C 1.249 177.534 176.300 -0.023 0.000 0.907 147 R CA -0.197 55.881 56.100 -0.036 0.000 1.063 147 R CB 0.410 30.685 30.300 -0.041 0.000 1.134 147 R HN 0.510 nan 8.270 nan 0.000 0.529 148 G N 1.808 110.592 108.800 -0.027 0.000 2.272 148 G HA2 -0.093 3.867 3.960 0.000 0.000 0.247 148 G HA3 -0.093 3.867 3.960 0.000 0.000 0.247 148 G C 0.812 175.709 174.900 -0.006 0.000 1.272 148 G CA -0.291 44.798 45.100 -0.018 0.000 0.921 148 G HN 0.108 nan 8.290 nan 0.000 0.495 149 Q N 1.689 121.486 119.800 -0.004 0.000 2.197 149 Q HA -0.133 4.207 4.340 0.000 0.000 0.207 149 Q C 2.184 178.187 176.000 0.005 0.000 0.984 149 Q CA 1.225 57.029 55.803 0.001 0.000 0.869 149 Q CB -0.088 28.651 28.738 0.000 0.000 0.906 149 Q HN 0.728 nan 8.270 nan 0.000 0.426 150 L N 0.206 121.430 121.223 0.002 0.000 2.667 150 L HA 0.186 4.526 4.340 0.000 0.000 0.232 150 L C 0.819 177.694 176.870 0.008 0.000 1.138 150 L CA -0.413 54.430 54.840 0.005 0.000 0.921 150 L CB 0.402 42.463 42.059 0.002 0.000 1.180 150 L HN -0.110 nan 8.230 nan 0.000 0.487 151 S N 0.826 116.530 115.700 0.006 0.000 2.575 151 S HA -0.032 4.438 4.470 0.000 0.000 0.295 151 S C 1.464 176.078 174.600 0.024 0.000 1.267 151 S CA -0.271 57.935 58.200 0.010 0.000 1.074 151 S CB 0.468 63.670 63.200 0.004 0.000 0.829 151 S HN 0.163 nan 8.310 nan 0.000 0.497 152 K N 4.100 124.516 120.400 0.027 0.000 2.057 152 K HA -0.122 4.198 4.320 0.000 0.000 0.206 152 K C 2.082 178.715 176.600 0.054 0.000 1.050 152 K CA 1.394 57.704 56.287 0.037 0.000 0.935 152 K CB -0.525 31.997 32.500 0.037 0.000 0.715 152 K HN 0.808 nan 8.250 nan 0.000 0.439 153 Q N 0.909 120.748 119.800 0.064 0.000 2.079 153 Q HA -0.125 4.215 4.340 0.000 0.000 0.200 153 Q C 2.270 178.331 176.000 0.102 0.000 0.974 153 Q CA 1.168 57.029 55.803 0.096 0.000 0.840 153 Q CB 0.064 28.872 28.738 0.116 0.000 0.898 153 Q HN 0.204 nan 8.270 nan 0.000 0.430 154 R N 0.155 120.699 120.500 0.074 0.000 2.120 154 R HA -0.104 4.236 4.340 0.000 0.000 0.234 154 R C 1.780 178.121 176.300 0.069 0.000 1.123 154 R CA 1.262 57.406 56.100 0.073 0.000 0.975 154 R CB 0.029 30.354 30.300 0.042 0.000 0.866 154 R HN 0.158 nan 8.270 nan 0.000 0.446 155 R N -0.723 119.810 120.500 0.056 0.000 2.307 155 R HA 0.058 4.398 4.340 0.000 0.000 0.199 155 R C 0.714 177.049 176.300 0.058 0.000 1.000 155 R CA 0.601 56.731 56.100 0.050 0.000 1.023 155 R CB 0.306 30.629 30.300 0.038 0.000 0.908 155 R HN 0.509 nan 8.270 nan 0.000 0.473 156 G N 1.529 110.373 108.800 0.073 0.000 2.212 156 G HA2 -0.252 3.708 3.960 0.000 0.000 0.255 156 G HA3 -0.252 3.708 3.960 0.000 0.000 0.255 156 G C -0.131 174.810 174.900 0.067 0.000 1.062 156 G CA -0.380 44.769 45.100 0.081 0.000 0.815 156 G HN 0.103 nan 8.290 nan 0.000 0.497 157 I N 0.594 121.200 120.570 0.060 0.000 2.648 157 I HA 0.184 4.354 4.170 0.000 0.000 0.284 157 I C 1.164 177.312 176.117 0.052 0.000 1.153 157 I CA -0.247 61.083 61.300 0.049 0.000 1.426 157 I CB 0.977 39.002 38.000 0.042 0.000 1.381 157 I HN 0.280 nan 8.210 nan 0.000 0.571 158 K N 5.128 125.554 120.400 0.044 0.000 2.436 158 K HA 0.309 4.629 4.320 0.000 0.000 0.282 158 K C 0.935 177.557 176.600 0.036 0.000 1.044 158 K CA 0.931 57.243 56.287 0.041 0.000 1.028 158 K CB -0.065 32.454 32.500 0.032 0.000 0.919 158 K HN 0.890 nan 8.250 nan 0.000 0.474 159 G N 4.072 112.895 108.800 0.038 0.000 2.253 159 G HA2 -0.164 3.796 3.960 0.000 0.000 0.209 159 G HA3 -0.164 3.796 3.960 0.000 0.000 0.209 159 G C 0.477 175.402 174.900 0.042 0.000 0.997 159 G CA -0.340 44.778 45.100 0.030 0.000 0.640 159 G HN 0.572 nan 8.290 nan 0.000 0.496 160 K N 1.576 122.011 120.400 0.059 0.000 2.504 160 K HA 0.470 4.790 4.320 0.000 0.000 0.199 160 K C 1.189 177.852 176.600 0.106 0.000 1.028 160 K CA 0.733 57.069 56.287 0.080 0.000 1.164 160 K CB -0.138 32.411 32.500 0.081 0.000 0.877 160 K HN 1.738 nan 8.250 nan 0.000 0.508 161 G N 1.614 110.465 108.800 0.084 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 -1.011 173.960 174.900 0.118 0.000 1.337 161 G CA -0.869 44.284 45.100 0.089 0.000 0.829 161 G HN 0.175 nan 8.290 nan 0.000 0.599 162 D N 0.428 120.862 120.400 0.056 0.000 2.372 162 D HA 0.459 5.099 4.640 0.000 0.000 0.243 162 D C 0.660 177.076 176.300 0.193 0.000 1.121 162 D CA 0.647 54.703 54.000 0.093 0.000 0.898 162 D CB 1.193 41.945 40.800 -0.081 0.000 1.202 162 D HN 0.344 nan 8.370 nan 0.000 0.428 163 T N 0.960 115.628 114.554 0.189 0.000 2.829 163 T HA 0.209 4.559 4.350 0.000 0.000 0.282 163 T C 0.198 174.778 174.700 -0.200 0.000 0.990 163 T CA -0.616 61.561 62.100 0.129 0.000 1.028 163 T CB 1.223 70.224 68.868 0.221 0.000 0.951 163 T HN -0.004 nan 8.240 nan 0.000 0.460 164 V N 5.108 124.602 119.914 -0.699 0.000 2.509 164 V HA 0.102 4.222 4.120 0.000 0.000 0.297 164 V C 0.538 176.432 176.094 -0.334 0.000 1.014 164 V CA 0.835 62.542 62.300 -0.989 0.000 1.127 164 V CB -0.092 31.064 31.823 -1.112 0.000 0.925 164 V HN 0.831 nan 8.190 nan 0.000 0.480 165 E N 2.484 122.586 120.200 -0.164 0.000 2.383 165 E HA 0.571 4.921 4.350 0.000 0.000 0.275 165 E C 0.575 177.242 176.600 0.112 0.000 0.918 165 E CA -0.331 56.121 56.400 0.086 0.000 0.764 165 E CB 2.037 31.898 29.700 0.268 0.000 1.252 165 E HN 0.542 nan 8.360 nan 0.000 0.449 166 A N 1.548 124.403 122.820 0.058 0.000 1.972 166 A HA -0.081 4.239 4.320 0.000 0.000 0.219 166 A C 1.862 179.481 177.584 0.059 0.000 1.169 166 A CA 1.812 53.874 52.037 0.041 0.000 0.635 166 A CB -0.797 18.213 19.000 0.017 0.000 0.810 166 A HN 0.709 nan 8.150 nan 0.000 0.446 167 G N -1.928 106.899 108.800 0.045 0.000 2.527 167 G HA2 -0.129 3.831 3.960 0.000 0.000 0.219 167 G HA3 -0.129 3.831 3.960 0.000 0.000 0.219 167 G C 1.009 175.838 174.900 -0.117 0.000 1.117 167 G CA 0.751 45.818 45.100 -0.054 0.000 0.759 167 G HN 0.484 nan 8.290 nan 0.000 0.556 168 F N 0.449 120.405 119.950 0.010 0.000 2.776 168 F HA 0.320 4.847 4.527 0.000 0.000 0.300 168 F C 1.549 177.366 175.800 0.029 0.000 1.116 168 F CA -0.411 57.619 58.000 0.050 0.000 1.375 168 F CB 0.263 39.344 39.000 0.136 0.000 1.109 168 F HN -0.172 nan 8.300 nan 0.000 0.585 169 R N 1.202 121.785 120.500 0.139 0.000 2.758 169 R HA 0.030 4.370 4.340 0.000 0.000 0.263 169 R C 0.704 177.041 176.300 0.062 0.000 1.010 169 R CA 0.197 56.344 56.100 0.079 0.000 1.114 169 R CB 0.155 30.478 30.300 0.038 0.000 0.985 169 R HN 0.186 nan 8.270 nan 0.000 0.439 170 S N 1.995 117.727 115.700 0.052 0.000 2.652 170 S HA 0.449 4.919 4.470 0.000 0.000 0.270 170 S C -2.363 172.252 174.600 0.025 0.000 1.243 170 S CA -1.402 56.822 58.200 0.041 0.000 0.999 170 S CB 1.017 64.241 63.200 0.041 0.000 0.973 170 S HN 0.279 nan 8.310 nan 0.000 0.544 171 P HA 0.207 nan 4.420 nan 0.000 0.268 171 P C 0.800 178.108 177.300 0.014 0.000 1.204 171 P CA -0.130 62.977 63.100 0.013 0.000 0.768 171 P CB 0.173 31.879 31.700 0.010 0.000 0.842 172 T N 2.719 117.279 114.554 0.011 0.000 2.592 172 T HA -0.303 4.047 4.350 0.000 0.000 0.267 172 T C 1.795 176.503 174.700 0.013 0.000 1.060 172 T CA 2.369 64.476 62.100 0.012 0.000 1.167 172 T CB -0.818 68.055 68.868 0.009 0.000 0.863 172 T HN 0.513 nan 8.240 nan 0.000 0.431 173 A N -0.075 122.751 122.820 0.010 0.000 1.997 173 A HA -0.084 4.236 4.320 0.000 0.000 0.221 173 A C 2.364 179.956 177.584 0.013 0.000 1.172 173 A CA 1.762 53.805 52.037 0.010 0.000 0.645 173 A CB -0.589 18.414 19.000 0.006 0.000 0.813 173 A HN 0.427 nan 8.150 nan 0.000 0.454 174 V N -1.269 118.655 119.914 0.016 0.000 3.556 174 V HA 0.132 4.252 4.120 0.000 0.000 0.287 174 V C 1.052 177.163 176.094 0.029 0.000 1.422 174 V CA -0.191 62.121 62.300 0.021 0.000 1.038 174 V CB -0.330 31.505 31.823 0.019 0.000 0.850 174 V HN 0.550 nan 8.190 nan 0.000 0.437 175 R N 0.792 121.308 120.500 0.027 0.000 2.486 175 R HA 0.207 4.547 4.340 0.000 0.000 0.303 175 R C 1.374 177.694 176.300 0.034 0.000 0.958 175 R CA 1.359 57.476 56.100 0.029 0.000 1.077 175 R CB -0.154 30.161 30.300 0.024 0.000 0.921 175 R HN 0.483 nan 8.270 nan 0.000 0.406 176 G N 3.162 111.984 108.800 0.037 0.000 2.217 176 G HA2 -0.304 3.656 3.960 0.000 0.000 0.246 176 G HA3 -0.304 3.656 3.960 0.000 0.000 0.246 176 G C -0.049 174.888 174.900 0.062 0.000 0.990 176 G CA 0.170 45.296 45.100 0.044 0.000 0.627 176 G HN 0.574 nan 8.290 nan 0.000 0.522 177 K N 1.176 121.615 120.400 0.065 0.000 2.382 177 K HA 0.251 4.571 4.320 0.000 0.000 0.275 177 K C 0.818 177.488 176.600 0.117 0.000 1.009 177 K CA -0.554 55.791 56.287 0.098 0.000 0.970 177 K CB 0.358 32.903 32.500 0.076 0.000 0.934 177 K HN 0.414 nan 8.250 nan 0.000 0.479 178 H N 4.593 123.709 119.070 0.077 0.000 2.913 178 H HA -0.012 4.544 4.556 0.000 0.000 0.365 178 H C -1.671 173.695 175.328 0.064 0.000 1.155 178 H CA -1.016 55.080 56.048 0.081 0.000 1.417 178 H CB 1.022 30.857 29.762 0.121 0.000 1.386 178 H HN 0.443 nan 8.280 nan 0.000 0.614 179 P HA -0.089 nan 4.420 nan 0.000 0.239 179 P C 0.877 178.223 177.300 0.078 0.000 1.184 179 P CA 0.888 63.942 63.100 -0.076 0.000 0.760 179 P CB 0.059 31.670 31.700 -0.148 0.000 0.884 180 S N -1.974 113.932 115.700 0.344 0.000 2.486 180 S HA 0.327 4.797 4.470 0.000 0.000 0.220 180 S C 1.709 176.322 174.600 0.022 0.000 1.011 180 S CA 0.752 59.087 58.200 0.226 0.000 0.921 180 S CB -0.509 62.901 63.200 0.350 0.000 0.785 180 S HN 0.279 nan 8.310 nan 0.000 0.517 181 G N 0.271 109.103 108.800 0.053 0.000 2.316 181 G HA2 -0.146 3.814 3.960 0.000 0.000 0.203 181 G HA3 -0.146 3.814 3.960 0.000 0.000 0.203 181 G C -0.004 174.857 174.900 -0.064 0.000 0.999 181 G CA -0.449 44.608 45.100 -0.071 0.000 0.649 181 G HN 0.452 nan 8.290 nan 0.000 0.489 182 F N 2.128 122.107 119.950 0.050 0.000 2.490 182 F HA 0.457 4.984 4.527 0.000 0.000 0.336 182 F C 1.023 176.848 175.800 0.041 0.000 1.178 182 F CA 0.006 58.017 58.000 0.017 0.000 1.301 182 F CB 0.578 39.553 39.000 -0.041 0.000 1.175 182 F HN -0.076 nan 8.300 nan 0.000 0.593 183 E N 2.031 122.398 120.200 0.279 0.000 2.216 183 E HA 0.176 4.526 4.350 0.000 0.000 0.279 183 E C -0.633 176.037 176.600 0.117 0.000 0.997 183 E CA -0.444 56.049 56.400 0.156 0.000 0.817 183 E CB 1.349 31.114 29.700 0.108 0.000 1.096 183 E HN 0.568 nan 8.360 nan 0.000 0.393 184 E N 1.042 121.293 120.200 0.086 0.000 2.319 184 E HA 0.376 4.726 4.350 0.000 0.000 0.268 184 E C -0.647 175.956 176.600 0.005 0.000 1.050 184 E CA -0.602 55.818 56.400 0.033 0.000 0.878 184 E CB 1.732 31.463 29.700 0.052 0.000 1.066 184 E HN 0.088 nan 8.360 nan 0.000 0.406 185 V N 2.678 122.572 119.914 -0.034 0.000 2.569 185 V HA 0.242 4.362 4.120 0.000 0.000 0.301 185 V C -0.303 175.746 176.094 -0.075 0.000 1.044 185 V CA -0.821 61.454 62.300 -0.042 0.000 0.874 185 V CB 1.669 33.464 31.823 -0.047 0.000 1.002 185 V HN 0.551 nan 8.190 nan 0.000 0.424 186 R N 3.147 123.598 120.500 -0.082 0.000 2.316 186 R HA 0.552 4.892 4.340 0.000 0.000 0.314 186 R C -0.885 175.260 176.300 -0.259 0.000 1.069 186 R CA 0.082 56.086 56.100 -0.160 0.000 0.959 186 R CB 1.181 31.405 30.300 -0.127 0.000 0.987 186 R HN 0.550 nan 8.270 nan 0.000 0.446 187 V N 5.705 125.436 119.914 -0.304 0.000 2.495 187 V HA 0.319 4.439 4.120 0.000 0.000 0.298 187 V C -0.192 175.674 176.094 -0.379 0.000 1.031 187 V CA -0.302 61.833 62.300 -0.275 0.000 0.871 187 V CB 1.651 33.392 31.823 -0.137 0.000 0.988 187 V HN 0.969 nan 8.190 nan 0.000 0.432 188 H N 5.474 124.540 119.070 -0.008 0.000 2.788 188 H HA 0.287 4.843 4.556 0.000 0.000 0.262 188 H C 0.496 175.820 175.328 -0.007 0.000 0.968 188 H CA 0.639 56.684 56.048 -0.005 0.000 1.218 188 H CB 0.725 30.485 29.762 -0.003 0.000 1.443 188 H HN 0.824 nan 8.280 nan 0.000 0.478 189 N N -0.893 117.861 118.700 0.090 0.000 3.316 189 N HA 0.094 4.834 4.740 0.000 0.000 0.300 189 N C 0.384 175.905 175.510 0.018 0.000 1.567 189 N CA -0.517 52.562 53.050 0.049 0.000 0.821 189 N CB 1.890 40.409 38.487 0.052 0.000 1.748 189 N HN -0.273 nan 8.380 nan 0.000 0.603 190 V N 0.539 120.459 119.914 0.010 0.000 2.548 190 V HA -0.151 3.969 4.120 0.000 0.000 0.249 190 V C 1.438 177.532 176.094 -0.001 0.000 1.055 190 V CA 1.565 63.864 62.300 -0.001 0.000 1.065 190 V CB -0.742 31.079 31.823 -0.003 0.000 0.681 190 V HN 0.628 nan 8.190 nan 0.000 0.462 191 D N 0.097 120.502 120.400 0.008 0.000 2.264 191 D HA -0.138 4.502 4.640 0.000 0.000 0.208 191 D C 1.704 178.008 176.300 0.007 0.000 0.966 191 D CA 0.961 54.965 54.000 0.007 0.000 0.864 191 D CB -0.122 40.685 40.800 0.013 0.000 0.933 191 D HN 0.459 nan 8.370 nan 0.000 0.499 192 D N 0.377 120.782 120.400 0.010 0.000 2.224 192 D HA -0.048 4.592 4.640 0.000 0.000 0.205 192 D C 2.205 178.496 176.300 -0.017 0.000 0.965 192 D CA 0.181 54.182 54.000 0.003 0.000 0.852 192 D CB 0.078 40.877 40.800 -0.001 0.000 0.947 192 D HN 0.295 nan 8.370 nan 0.000 0.494 193 L N 0.624 121.834 121.223 -0.022 0.000 2.362 193 L HA -0.025 4.315 4.340 0.000 0.000 0.219 193 L C 1.174 178.030 176.870 -0.023 0.000 1.134 193 L CA 0.361 55.182 54.840 -0.032 0.000 0.807 193 L CB -0.215 41.823 42.059 -0.034 0.000 0.927 193 L HN -0.087 nan 8.230 nan 0.000 0.447 194 E N 0.168 120.360 120.200 -0.014 0.000 2.265 194 E HA 0.238 4.588 4.350 0.000 0.000 0.272 194 E C 0.911 177.507 176.600 -0.007 0.000 1.067 194 E CA 0.656 57.050 56.400 -0.009 0.000 0.900 194 E CB 0.411 30.109 29.700 -0.004 0.000 1.017 194 E HN 0.282 nan 8.360 nan 0.000 0.431 195 G N 2.841 111.636 108.800 -0.007 0.000 2.218 195 G HA2 -0.246 3.714 3.960 0.000 0.000 0.216 195 G HA3 -0.246 3.714 3.960 0.000 0.000 0.216 195 G C 0.114 175.011 174.900 -0.005 0.000 0.994 195 G CA -0.050 45.048 45.100 -0.003 0.000 0.637 195 G HN 0.517 nan 8.290 nan 0.000 0.505 196 V N 2.322 122.228 119.914 -0.013 0.000 2.508 196 V HA 0.390 4.510 4.120 0.000 0.000 0.281 196 V C 0.301 176.387 176.094 -0.013 0.000 1.041 196 V CA -0.079 62.210 62.300 -0.018 0.000 1.016 196 V CB 1.640 33.440 31.823 -0.039 0.000 0.984 196 V HN 0.366 nan 8.190 nan 0.000 0.478 197 D N 4.451 124.852 120.400 0.002 0.000 2.393 197 D HA 0.175 4.815 4.640 0.000 0.000 0.232 197 D C 1.283 177.599 176.300 0.027 0.000 1.192 197 D CA 0.099 54.110 54.000 0.018 0.000 0.882 197 D CB 1.499 42.320 40.800 0.035 0.000 1.038 197 D HN 0.627 nan 8.370 nan 0.000 0.499 198 G N 3.459 112.264 108.800 0.009 0.000 2.586 198 G HA2 -0.220 3.740 3.960 0.000 0.000 0.215 198 G HA3 -0.220 3.740 3.960 0.000 0.000 0.215 198 G C 1.008 175.977 174.900 0.114 0.000 1.128 198 G CA 0.232 45.333 45.100 0.001 0.000 0.774 198 G HN 0.475 nan 8.290 nan 0.000 0.543 199 D N -0.480 120.004 120.400 0.140 0.000 2.259 199 D HA 0.007 4.647 4.640 0.000 0.000 0.216 199 D C 2.351 178.812 176.300 0.268 0.000 0.961 199 D CA 0.936 55.045 54.000 0.183 0.000 0.878 199 D CB 0.040 40.891 40.800 0.084 0.000 1.009 199 D HN 0.158 nan 8.370 nan 0.000 0.490 200 T N 0.623 115.307 114.554 0.216 0.000 2.983 200 T HA 0.065 4.415 4.350 0.000 0.000 0.250 200 T C 0.547 175.472 174.700 0.374 0.000 1.037 200 T CA 0.411 62.638 62.100 0.211 0.000 1.142 200 T CB 0.583 69.513 68.868 0.104 0.000 0.876 200 T HN 0.074 nan 8.240 nan 0.000 0.455 201 E N 0.434 120.774 120.200 0.233 0.000 2.212 201 E HA 0.701 5.051 4.350 0.000 0.000 0.270 201 E C -0.963 175.500 176.600 -0.228 0.000 0.956 201 E CA -0.809 55.652 56.400 0.101 0.000 0.825 201 E CB 2.023 31.737 29.700 0.023 0.000 1.167 201 E HN 0.261 nan 8.360 nan 0.000 0.400 202 A N 1.615 124.207 122.820 -0.380 0.000 2.384 202 A HA 0.646 4.966 4.320 0.000 0.000 0.312 202 A C -1.093 176.317 177.584 -0.291 0.000 1.113 202 A CA -0.680 50.989 52.037 -0.614 0.000 0.779 202 A CB 1.760 20.220 19.000 -0.901 0.000 1.307 202 A HN 0.383 nan 8.150 nan 0.000 0.436 203 V N 1.008 120.769 119.914 -0.254 0.000 2.667 203 V HA 0.708 4.828 4.120 0.000 0.000 0.308 203 V C -0.188 175.822 176.094 -0.140 0.000 1.048 203 V CA -0.768 61.434 62.300 -0.163 0.000 0.928 203 V CB 1.710 33.450 31.823 -0.138 0.000 1.004 203 V HN 0.933 nan 8.190 nan 0.000 0.444 204 R N 5.440 125.873 120.500 -0.110 0.000 2.409 204 R HA 0.563 4.903 4.340 0.000 0.000 0.313 204 R C -1.090 175.149 176.300 -0.102 0.000 0.953 204 R CA -0.608 55.441 56.100 -0.085 0.000 0.849 204 R CB 1.185 31.454 30.300 -0.051 0.000 1.171 204 R HN 0.732 nan 8.270 nan 0.000 0.458 205 I N 4.134 124.655 120.570 -0.081 0.000 2.471 205 I HA 0.191 4.361 4.170 0.000 0.000 0.286 205 I C 0.939 177.018 176.117 -0.063 0.000 1.079 205 I CA -0.284 60.965 61.300 -0.084 0.000 1.398 205 I CB 1.423 39.395 38.000 -0.047 0.000 1.403 205 I HN 0.702 nan 8.210 nan 0.000 0.530 206 A N 4.643 127.407 122.820 -0.093 0.000 2.547 206 A HA 0.046 4.366 4.320 0.000 0.000 0.233 206 A C 1.489 179.096 177.584 0.038 0.000 1.067 206 A CA 0.437 52.474 52.037 -0.001 0.000 0.763 206 A CB 0.156 19.240 19.000 0.140 0.000 1.007 206 A HN 0.934 nan 8.150 nan 0.000 0.506 207 S N 1.364 117.091 115.700 0.046 0.000 2.402 207 S HA -0.165 4.305 4.470 0.000 0.000 0.229 207 S C 1.544 176.170 174.600 0.044 0.000 1.021 207 S CA 1.438 59.662 58.200 0.039 0.000 0.974 207 S CB -0.329 62.892 63.200 0.036 0.000 0.800 207 S HN 0.739 nan 8.310 nan 0.000 0.484 208 K N 0.966 121.401 120.400 0.060 0.000 2.152 208 K HA 0.046 4.366 4.320 0.000 0.000 0.206 208 K C 0.186 176.814 176.600 0.047 0.000 1.048 208 K CA 0.691 57.008 56.287 0.050 0.000 0.933 208 K CB -0.537 31.994 32.500 0.052 0.000 0.721 208 K HN 0.271 nan 8.250 nan 0.000 0.447 209 V N 2.132 122.081 119.914 0.059 0.000 2.557 209 V HA -0.019 4.101 4.120 0.000 0.000 0.301 209 V C 1.028 177.139 176.094 0.030 0.000 1.026 209 V CA 0.008 62.336 62.300 0.046 0.000 1.137 209 V CB 0.472 32.324 31.823 0.047 0.000 0.917 209 V HN 0.289 nan 8.190 nan 0.000 0.484 210 G N 3.174 111.988 108.800 0.024 0.000 2.562 210 G HA2 0.453 4.413 3.960 0.000 0.000 0.275 210 G HA3 0.453 4.413 3.960 0.000 0.000 0.275 210 G C 1.068 175.977 174.900 0.015 0.000 1.196 210 G CA -0.047 45.064 45.100 0.018 0.000 0.908 210 G HN 1.003 nan 8.290 nan 0.000 0.524 211 A N 0.366 123.195 122.820 0.014 0.000 1.884 211 A HA -0.203 4.117 4.320 0.000 0.000 0.219 211 A C 2.370 179.958 177.584 0.008 0.000 1.197 211 A CA 2.266 54.310 52.037 0.012 0.000 0.637 211 A CB -0.682 18.325 19.000 0.012 0.000 0.827 211 A HN 0.729 nan 8.150 nan 0.000 0.450 212 R N -0.307 120.197 120.500 0.007 0.000 2.097 212 R HA -0.227 4.113 4.340 0.000 0.000 0.236 212 R C 2.348 178.650 176.300 0.004 0.000 1.135 212 R CA 2.296 58.399 56.100 0.005 0.000 0.934 212 R CB -0.336 29.967 30.300 0.005 0.000 0.846 212 R HN 0.564 nan 8.270 nan 0.000 0.431 213 K N -0.025 120.379 120.400 0.007 0.000 2.155 213 K HA -0.108 4.212 4.320 0.000 0.000 0.203 213 K C 2.269 178.871 176.600 0.003 0.000 1.052 213 K CA 0.991 57.282 56.287 0.007 0.000 0.948 213 K CB 0.045 32.553 32.500 0.013 0.000 0.728 213 K HN 0.160 nan 8.250 nan 0.000 0.448 214 R N 0.706 121.208 120.500 0.004 0.000 2.080 214 R HA -0.178 4.162 4.340 0.000 0.000 0.236 214 R C 2.296 178.590 176.300 -0.010 0.000 1.137 214 R CA 1.976 58.075 56.100 -0.002 0.000 0.943 214 R CB -0.256 30.046 30.300 0.003 0.000 0.846 214 R HN 0.359 nan 8.270 nan 0.000 0.431 215 E N 0.657 120.852 120.200 -0.007 0.000 2.086 215 E HA -0.273 4.077 4.350 0.000 0.000 0.200 215 E C 2.012 178.603 176.600 -0.015 0.000 1.012 215 E CA 1.556 57.948 56.400 -0.012 0.000 0.812 215 E CB 0.071 29.767 29.700 -0.008 0.000 0.743 215 E HN 0.270 nan 8.360 nan 0.000 0.453 216 R N 0.018 120.512 120.500 -0.011 0.000 2.073 216 R HA -0.088 4.252 4.340 0.000 0.000 0.234 216 R C 2.598 178.888 176.300 -0.017 0.000 1.134 216 R CA 1.606 57.698 56.100 -0.012 0.000 0.952 216 R CB -0.326 29.970 30.300 -0.007 0.000 0.850 216 R HN 0.306 nan 8.270 nan 0.000 0.433 217 I N 0.886 121.446 120.570 -0.017 0.000 2.226 217 I HA -0.264 3.906 4.170 0.000 0.000 0.245 217 I C 2.074 178.170 176.117 -0.035 0.000 1.100 217 I CA 1.447 62.733 61.300 -0.024 0.000 1.374 217 I CB -0.301 37.685 38.000 -0.023 0.000 1.057 217 I HN 0.258 nan 8.210 nan 0.000 0.413 218 E N 0.655 120.834 120.200 -0.036 0.000 2.110 218 E HA -0.263 4.087 4.350 0.000 0.000 0.193 218 E C 2.045 178.618 176.600 -0.046 0.000 0.988 218 E CA 1.557 57.929 56.400 -0.047 0.000 0.804 218 E CB -0.036 29.636 29.700 -0.047 0.000 0.745 218 E HN 0.652 nan 8.360 nan 0.000 0.458 219 E N 0.806 120.984 120.200 -0.037 0.000 2.112 219 E HA -0.186 4.164 4.350 0.000 0.000 0.190 219 E C 1.907 178.488 176.600 -0.032 0.000 0.979 219 E CA 0.913 57.293 56.400 -0.034 0.000 0.814 219 E CB -0.086 29.598 29.700 -0.027 0.000 0.762 219 E HN 0.042 nan 8.360 nan 0.000 0.460 220 E N 1.032 121.214 120.200 -0.029 0.000 2.204 220 E HA -0.089 4.261 4.350 0.000 0.000 0.194 220 E C 1.835 178.415 176.600 -0.034 0.000 0.989 220 E CA 1.287 57.671 56.400 -0.027 0.000 0.824 220 E CB -0.092 29.594 29.700 -0.023 0.000 0.756 220 E HN 0.416 nan 8.360 nan 0.000 0.477 221 A N 0.552 123.346 122.820 -0.043 0.000 1.898 221 A HA -0.119 4.201 4.320 0.000 0.000 0.214 221 A C 2.119 179.668 177.584 -0.058 0.000 1.183 221 A CA 1.322 53.325 52.037 -0.056 0.000 0.622 221 A CB -0.563 18.395 19.000 -0.070 0.000 0.824 221 A HN 0.399 nan 8.150 nan 0.000 0.444 222 E N 0.127 120.294 120.200 -0.055 0.000 2.110 222 E HA -0.240 4.110 4.350 0.000 0.000 0.193 222 E C 1.028 177.604 176.600 -0.040 0.000 0.988 222 E CA 1.505 57.873 56.400 -0.053 0.000 0.804 222 E CB -0.205 29.464 29.700 -0.051 0.000 0.745 222 E HN 0.513 nan 8.360 nan 0.000 0.458 223 D N -0.113 120.266 120.400 -0.034 0.000 2.269 223 D HA -0.066 4.574 4.640 0.000 0.000 0.208 223 D C 1.226 177.512 176.300 -0.024 0.000 0.963 223 D CA 1.069 55.053 54.000 -0.026 0.000 0.864 223 D CB 0.181 40.968 40.800 -0.022 0.000 0.936 223 D HN 0.315 nan 8.370 nan 0.000 0.505 224 A N -0.204 122.599 122.820 -0.029 0.000 2.307 224 A HA 0.430 4.750 4.320 0.000 0.000 0.218 224 A C 1.629 179.196 177.584 -0.028 0.000 1.228 224 A CA 0.735 52.756 52.037 -0.026 0.000 0.857 224 A CB -0.033 18.949 19.000 -0.030 0.000 0.897 224 A HN 0.177 nan 8.150 nan 0.000 0.495 225 G N -0.489 108.292 108.800 -0.031 0.000 2.153 225 G HA2 -0.238 3.722 3.960 0.000 0.000 0.252 225 G HA3 -0.238 3.722 3.960 0.000 0.000 0.252 225 G C 0.036 174.908 174.900 -0.047 0.000 0.994 225 G CA 0.516 45.599 45.100 -0.027 0.000 0.698 225 G HN 0.518 nan 8.290 nan 0.000 0.521 226 I N 0.288 120.812 120.570 -0.075 0.000 2.359 226 I HA 0.389 4.560 4.170 0.000 0.000 0.294 226 I C 0.900 176.917 176.117 -0.167 0.000 0.987 226 I CA -0.977 60.245 61.300 -0.131 0.000 1.225 226 I CB 1.449 39.375 38.000 -0.123 0.000 1.366 226 I HN 0.151 nan 8.210 nan 0.000 0.466 227 R N 5.328 125.667 120.500 -0.267 0.000 2.441 227 R HA 0.495 4.835 4.340 0.000 0.000 0.284 227 R C -1.315 174.826 176.300 -0.265 0.000 1.070 227 R CA -0.402 55.540 56.100 -0.264 0.000 1.047 227 R CB 1.160 31.252 30.300 -0.347 0.000 1.016 227 R HN 0.462 nan 8.270 nan 0.000 0.477 228 V N 7.106 126.909 119.914 -0.186 0.000 2.347 228 V HA 0.117 4.237 4.120 0.000 0.000 0.280 228 V C 1.373 177.384 176.094 -0.137 0.000 1.021 228 V CA -0.447 61.760 62.300 -0.154 0.000 0.847 228 V CB 1.415 33.172 31.823 -0.110 0.000 0.990 228 V HN 0.883 nan 8.190 nan 0.000 0.444 229 L N 3.349 124.482 121.223 -0.150 0.000 2.083 229 L HA -0.072 4.268 4.340 0.000 0.000 0.209 229 L C 1.117 177.974 176.870 -0.022 0.000 1.083 229 L CA 1.153 55.924 54.840 -0.115 0.000 0.752 229 L CB -0.144 41.837 42.059 -0.131 0.000 0.899 229 L HN 0.890 nan 8.230 nan 0.000 0.433 230 N N -0.117 118.574 118.700 -0.015 0.000 2.898 230 N HA 0.275 5.015 4.740 0.000 0.000 0.245 230 N C -2.770 172.754 175.510 0.024 0.000 1.185 230 N CA -1.545 51.524 53.050 0.031 0.000 0.879 230 N CB 0.333 38.838 38.487 0.029 0.000 1.157 230 N HN 0.038 nan 8.380 nan 0.000 0.503 231 P HA 0.237 nan 4.420 nan 0.000 0.278 231 P C -0.411 176.898 177.300 0.014 0.000 1.258 231 P CA -0.076 63.000 63.100 -0.039 0.000 0.811 231 P CB 1.069 32.680 31.700 -0.148 0.000 1.063 232 T N 1.307 115.836 114.554 -0.042 0.000 2.882 232 T HA 0.298 4.648 4.350 0.000 0.000 0.287 232 T C -0.540 174.120 174.700 -0.066 0.000 0.992 232 T CA 0.239 62.357 62.100 0.030 0.000 1.076 232 T CB -0.040 68.833 68.868 0.009 0.000 0.961 232 T HN 0.174 nan 8.240 nan 0.000 0.490 233 Y N 2.032 122.330 120.300 -0.003 0.000 2.385 233 Y HA 0.472 5.022 4.550 0.000 0.000 0.341 233 Y C 0.233 176.132 175.900 -0.001 0.000 0.965 233 Y CA -0.719 57.380 58.100 -0.002 0.000 1.180 233 Y CB 0.610 39.070 38.460 0.001 0.000 1.139 233 Y HN 0.312 nan 8.280 nan 0.000 0.502 234 V N 2.828 122.770 119.914 0.046 0.000 2.975 234 V HA 0.405 4.525 4.120 0.000 0.000 0.318 234 V C -0.522 175.598 176.094 0.044 0.000 1.077 234 V CA -1.350 60.972 62.300 0.037 0.000 1.000 234 V CB 1.833 33.656 31.823 -0.001 0.000 1.066 234 V HN 0.532 nan 8.190 nan 0.000 0.452 235 E N 1.451 121.672 120.200 0.035 0.000 2.259 235 E HA 0.594 4.944 4.350 0.000 0.000 0.281 235 E C -0.587 176.024 176.600 0.017 0.000 1.037 235 E CA -0.141 56.277 56.400 0.031 0.000 0.854 235 E CB 1.151 30.866 29.700 0.026 0.000 1.051 235 E HN 0.387 nan 8.360 nan 0.000 0.409 236 V N 0.000 119.924 119.914 0.017 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 0.008 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