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 3g4s_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 0.019 0.000 1.109 95 T CA 0.000 62.109 62.100 0.014 0.000 1.349 95 T CB 0.000 68.875 68.868 0.012 0.000 0.612 96 E N 1.381 121.595 120.200 0.024 0.000 2.396 96 E HA 0.761 5.111 4.350 0.000 0.000 0.251 96 E C -1.202 175.427 176.600 0.048 0.000 0.949 96 E CA -1.093 55.328 56.400 0.033 0.000 0.834 96 E CB 1.352 31.072 29.700 0.033 0.000 1.309 96 E HN 0.257 nan 8.360 nan 0.000 0.405 97 L N 1.130 122.396 121.223 0.073 0.000 2.264 97 L HA 0.348 4.688 4.340 0.000 0.000 0.289 97 L C -0.253 176.702 176.870 0.141 0.000 1.044 97 L CA -0.319 54.595 54.840 0.123 0.000 0.807 97 L CB 1.080 43.240 42.059 0.167 0.000 1.192 97 L HN 0.467 nan 8.230 nan 0.000 0.425 98 Q N 2.346 122.193 119.800 0.079 0.000 2.337 98 Q HA 0.620 4.960 4.340 0.000 0.000 0.270 98 Q C -0.699 175.187 176.000 -0.191 0.000 1.043 98 Q CA -0.799 54.995 55.803 -0.014 0.000 0.794 98 Q CB 2.795 31.519 28.738 -0.022 0.000 1.281 98 Q HN 0.752 nan 8.270 nan 0.000 0.446 99 A N 2.934 125.505 122.820 -0.415 0.000 2.401 99 A HA 0.310 4.630 4.320 0.000 0.000 0.259 99 A C -0.157 177.218 177.584 -0.349 0.000 1.103 99 A CA -0.229 51.376 52.037 -0.721 0.000 0.789 99 A CB 0.349 18.808 19.000 -0.902 0.000 1.035 99 A HN 0.689 nan 8.150 nan 0.000 0.491 100 R N 1.242 121.565 120.500 -0.295 0.000 2.543 100 R HA 0.454 4.794 4.340 0.000 0.000 0.277 100 R C 0.963 177.175 176.300 -0.148 0.000 1.074 100 R CA 1.231 57.231 56.100 -0.167 0.000 1.076 100 R CB 0.469 30.695 30.300 -0.124 0.000 0.993 100 R HN 1.506 nan 8.270 nan 0.000 0.459 101 G N 1.512 110.249 108.800 -0.104 0.000 2.587 101 G HA2 -0.241 3.719 3.960 0.000 0.000 0.212 101 G HA3 -0.241 3.719 3.960 0.000 0.000 0.212 101 G C -0.495 174.361 174.900 -0.073 0.000 1.327 101 G CA -0.873 44.175 45.100 -0.087 0.000 0.898 101 G HN 0.488 nan 8.290 nan 0.000 0.551 102 L N 1.401 122.587 121.223 -0.062 0.000 2.783 102 L HA 0.308 4.648 4.340 0.000 0.000 0.235 102 L C 1.971 178.826 176.870 -0.025 0.000 1.260 102 L CA 0.066 54.885 54.840 -0.034 0.000 1.184 102 L CB 0.162 42.212 42.059 -0.015 0.000 1.472 102 L HN 0.661 nan 8.230 nan 0.000 0.426 103 T N -0.794 113.739 114.554 -0.035 0.000 2.759 103 T HA -0.125 4.225 4.350 0.000 0.000 0.269 103 T C 1.240 175.960 174.700 0.034 0.000 1.042 103 T CA 1.322 63.414 62.100 -0.013 0.000 1.140 103 T CB -0.043 68.812 68.868 -0.022 0.000 0.864 103 T HN 0.410 nan 8.240 nan 0.000 0.455 104 E N 1.388 121.608 120.200 0.033 0.000 2.311 104 E HA 0.196 4.546 4.350 0.000 0.000 0.198 104 E C 0.053 176.694 176.600 0.067 0.000 1.115 104 E CA -0.005 56.425 56.400 0.049 0.000 1.140 104 E CB 0.086 29.805 29.700 0.031 0.000 1.204 104 E HN 0.429 nan 8.360 nan 0.000 0.446 105 K N 0.683 121.151 120.400 0.113 0.000 2.156 105 K HA 0.306 4.626 4.320 0.000 0.000 0.271 105 K C -0.634 176.098 176.600 0.221 0.000 0.995 105 K CA -0.144 56.244 56.287 0.168 0.000 0.890 105 K CB 1.086 33.711 32.500 0.209 0.000 1.073 105 K HN -0.178 nan 8.250 nan 0.000 0.454 106 T N 5.305 119.885 114.554 0.042 0.000 2.861 106 T HA 0.417 4.767 4.350 0.000 0.000 0.287 106 T C -2.566 171.915 174.700 -0.365 0.000 1.003 106 T CA -1.280 60.703 62.100 -0.194 0.000 0.977 106 T CB 1.676 70.478 68.868 -0.111 0.000 0.996 106 T HN 0.536 nan 8.240 nan 0.000 0.448 107 P HA 0.327 nan 4.420 nan 0.000 0.281 107 P C -1.237 175.900 177.300 -0.273 0.000 1.249 107 P CA -0.608 62.168 63.100 -0.541 0.000 0.810 107 P CB 0.836 32.045 31.700 -0.818 0.000 1.008 108 D N 3.014 123.323 120.400 -0.152 0.000 2.347 108 D HA 0.271 4.911 4.640 0.000 0.000 0.235 108 D C -0.267 175.983 176.300 -0.082 0.000 1.149 108 D CA -0.265 53.676 54.000 -0.098 0.000 0.850 108 D CB 0.686 41.451 40.800 -0.058 0.000 1.061 108 D HN 0.227 nan 8.370 nan 0.000 0.487 109 L N 1.225 122.399 121.223 -0.082 0.000 2.332 109 L HA 0.359 4.699 4.340 0.000 0.000 0.269 109 L C 1.068 177.913 176.870 -0.041 0.000 1.016 109 L CA -1.170 53.635 54.840 -0.059 0.000 0.809 109 L CB 1.655 43.675 42.059 -0.066 0.000 1.280 109 L HN 0.451 nan 8.230 nan 0.000 0.447 110 S N -1.360 114.323 115.700 -0.028 0.000 2.584 110 S HA 0.027 4.497 4.470 0.000 0.000 0.270 110 S C 0.546 175.133 174.600 -0.022 0.000 1.346 110 S CA -0.595 57.593 58.200 -0.021 0.000 1.018 110 S CB 0.672 63.864 63.200 -0.014 0.000 0.899 110 S HN 0.624 nan 8.310 nan 0.000 0.542 111 D N 0.717 121.106 120.400 -0.018 0.000 2.311 111 D HA -0.105 4.535 4.640 0.000 0.000 0.212 111 D C 1.506 177.797 176.300 -0.014 0.000 0.972 111 D CA 1.332 55.321 54.000 -0.017 0.000 0.887 111 D CB 0.003 40.794 40.800 -0.015 0.000 0.915 111 D HN 0.809 nan 8.370 nan 0.000 0.497 112 E N 0.893 121.086 120.200 -0.012 0.000 2.075 112 E HA -0.094 4.256 4.350 0.000 0.000 0.190 112 E C 1.326 177.921 176.600 -0.008 0.000 0.969 112 E CA 0.832 57.227 56.400 -0.008 0.000 0.815 112 E CB 0.109 29.805 29.700 -0.006 0.000 0.776 112 E HN -0.070 nan 8.360 nan 0.000 0.457 113 D N 0.153 120.548 120.400 -0.009 0.000 2.144 113 D HA -0.087 4.553 4.640 0.000 0.000 0.199 113 D C 1.472 177.765 176.300 -0.012 0.000 0.984 113 D CA 1.455 55.450 54.000 -0.008 0.000 0.834 113 D CB -0.316 40.478 40.800 -0.010 0.000 0.955 113 D HN 0.304 nan 8.370 nan 0.000 0.465 114 A N -0.058 122.750 122.820 -0.021 0.000 2.206 114 A HA -0.043 4.277 4.320 0.000 0.000 0.211 114 A C 2.022 179.593 177.584 -0.020 0.000 1.158 114 A CA 0.570 52.591 52.037 -0.028 0.000 0.761 114 A CB -0.207 18.771 19.000 -0.037 0.000 0.801 114 A HN 0.055 nan 8.150 nan 0.000 0.473 115 R N -0.677 119.816 120.500 -0.012 0.000 2.142 115 R HA 0.242 4.582 4.340 0.000 0.000 0.204 115 R C 1.288 177.589 176.300 0.002 0.000 1.059 115 R CA 0.303 56.400 56.100 -0.007 0.000 1.055 115 R CB -0.118 30.178 30.300 -0.006 0.000 0.976 115 R HN 0.474 nan 8.270 nan 0.000 0.483 116 L N 1.302 122.527 121.223 0.004 0.000 2.551 116 L HA -0.047 4.293 4.340 0.000 0.000 0.228 116 L C 2.037 178.920 176.870 0.020 0.000 1.153 116 L CA 0.373 55.219 54.840 0.011 0.000 0.851 116 L CB 0.011 42.075 42.059 0.009 0.000 0.959 116 L HN 0.247 nan 8.230 nan 0.000 0.451 117 L N -1.180 120.053 121.223 0.017 0.000 2.316 117 L HA 0.001 4.341 4.340 0.000 0.000 0.207 117 L C 2.130 179.026 176.870 0.044 0.000 1.070 117 L CA 0.803 55.660 54.840 0.028 0.000 0.820 117 L CB 0.142 42.207 42.059 0.011 0.000 0.992 117 L HN 0.048 nan 8.230 nan 0.000 0.466 118 T N -0.755 113.811 114.554 0.020 0.000 3.163 118 T HA -0.103 4.247 4.350 0.000 0.000 0.260 118 T C 1.383 176.118 174.700 0.058 0.000 1.156 118 T CA 0.738 62.851 62.100 0.022 0.000 1.072 118 T CB 0.095 68.956 68.868 -0.013 0.000 0.937 118 T HN 0.412 nan 8.240 nan 0.000 0.528 119 Q N 0.772 120.604 119.800 0.052 0.000 2.388 119 Q HA 0.165 4.505 4.340 0.000 0.000 0.204 119 Q C 2.511 178.546 176.000 0.058 0.000 0.946 119 Q CA -0.089 55.742 55.803 0.046 0.000 0.880 119 Q CB 0.115 28.869 28.738 0.026 0.000 0.997 119 Q HN 0.264 nan 8.270 nan 0.000 0.552 120 R N 0.007 120.544 120.500 0.061 0.000 2.103 120 R HA -0.230 4.110 4.340 0.000 0.000 0.242 120 R C 2.384 178.723 176.300 0.065 0.000 1.142 120 R CA 1.849 57.983 56.100 0.058 0.000 0.960 120 R CB -0.456 29.878 30.300 0.057 0.000 0.858 120 R HN 0.450 nan 8.270 nan 0.000 0.439 121 H N 0.387 119.458 119.070 0.003 0.000 2.357 121 H HA -0.100 4.456 4.556 0.000 0.000 0.301 121 H C 2.082 177.409 175.328 -0.002 0.000 1.082 121 H CA 1.735 57.782 56.048 -0.002 0.000 1.342 121 H CB 0.013 29.773 29.762 -0.004 0.000 1.389 121 H HN 0.179 nan 8.280 nan 0.000 0.511 122 R N 0.467 121.036 120.500 0.115 0.000 2.055 122 R HA -0.072 4.268 4.340 0.000 0.000 0.228 122 R C 2.425 178.718 176.300 -0.011 0.000 1.143 122 R CA 1.404 57.541 56.100 0.062 0.000 0.945 122 R CB -0.255 30.099 30.300 0.089 0.000 0.841 122 R HN 0.182 nan 8.270 nan 0.000 0.429 123 V N 0.240 120.157 119.914 0.004 0.000 2.216 123 V HA -0.028 4.092 4.120 0.000 0.000 0.243 123 V C 1.657 177.742 176.094 -0.015 0.000 1.044 123 V CA 1.750 64.050 62.300 -0.000 0.000 0.995 123 V CB -1.209 30.623 31.823 0.014 0.000 0.633 123 V HN 0.842 nan 8.190 nan 0.000 0.446 124 G N 0.878 109.671 108.800 -0.012 0.000 2.542 124 G HA2 -0.199 3.761 3.960 0.000 0.000 0.235 124 G HA3 -0.199 3.761 3.960 0.000 0.000 0.235 124 G C -0.320 174.595 174.900 0.025 0.000 1.286 124 G CA 0.233 45.319 45.100 -0.022 0.000 0.904 124 G HN 0.943 nan 8.290 nan 0.000 0.577 125 K N -0.717 119.681 120.400 -0.004 0.000 2.579 125 K HA 0.710 5.030 4.320 0.000 0.000 0.284 125 K C -2.982 173.503 176.600 -0.192 0.000 0.990 125 K CA -1.284 55.001 56.287 -0.004 0.000 0.880 125 K CB 1.972 34.536 32.500 0.107 0.000 1.488 125 K HN 0.661 nan 8.250 nan 0.000 0.425 126 P HA 0.162 nan 4.420 nan 0.000 0.279 126 P C 0.071 177.028 177.300 -0.571 0.000 1.276 126 P CA -0.452 62.279 63.100 -0.614 0.000 0.801 126 P CB 0.839 32.001 31.700 -0.896 0.000 1.127 127 Q N -0.660 118.917 119.800 -0.372 0.000 2.135 127 Q HA -0.107 4.233 4.340 0.000 0.000 0.204 127 Q C 0.086 176.031 176.000 -0.092 0.000 0.981 127 Q CA 0.958 56.651 55.803 -0.183 0.000 0.856 127 Q CB -0.467 28.197 28.738 -0.123 0.000 0.902 127 Q HN 0.442 nan 8.270 nan 0.000 0.425 128 F N 0.584 120.395 119.950 -0.231 0.000 3.091 128 F HA -0.226 4.301 4.527 0.000 0.000 0.288 128 F C -0.044 175.745 175.800 -0.018 0.000 0.907 128 F CA -0.445 57.353 58.000 -0.336 0.000 1.028 128 F CB -1.456 37.186 39.000 -0.596 0.000 1.022 128 F HN 0.143 nan 8.300 nan 0.000 0.665 129 N N 1.011 119.800 118.700 0.149 0.000 2.483 129 N HA 0.234 4.974 4.740 0.000 0.000 0.269 129 N C 0.483 176.122 175.510 0.214 0.000 1.209 129 N CA -0.562 52.520 53.050 0.054 0.000 0.969 129 N CB 0.586 38.817 38.487 -0.426 0.000 1.173 129 N HN 0.303 nan 8.380 nan 0.000 0.475 130 R N 0.824 121.370 120.500 0.076 0.000 2.679 130 R HA -0.059 4.281 4.340 0.000 0.000 0.268 130 R C 0.167 176.471 176.300 0.006 0.000 1.044 130 R CA -0.197 55.882 56.100 -0.034 0.000 1.105 130 R CB 0.395 30.650 30.300 -0.075 0.000 0.989 130 R HN 0.575 nan 8.270 nan 0.000 0.447 131 Q N 2.983 122.754 119.800 -0.048 0.000 2.300 131 Q HA -0.043 4.297 4.340 0.000 0.000 0.280 131 Q C -0.785 175.229 176.000 0.024 0.000 1.033 131 Q CA -0.021 55.798 55.803 0.027 0.000 0.903 131 Q CB 0.613 29.340 28.738 -0.018 0.000 1.195 131 Q HN 0.640 nan 8.270 nan 0.000 0.386 132 D N 1.111 121.536 120.400 0.041 0.000 2.945 132 D HA -0.220 4.420 4.640 0.000 0.000 0.225 132 D C 0.766 176.978 176.300 -0.146 0.000 1.158 132 D CA 1.398 55.295 54.000 -0.171 0.000 0.805 132 D CB -1.321 39.392 40.800 -0.145 0.000 1.098 132 D HN 0.972 nan 8.370 nan 0.000 0.426 133 H N 0.222 119.231 119.070 -0.102 0.000 2.421 133 H HA -0.131 4.425 4.556 0.000 0.000 0.298 133 H C 1.749 177.059 175.328 -0.029 0.000 1.087 133 H CA 2.203 58.231 56.048 -0.032 0.000 1.330 133 H CB -0.720 29.073 29.762 0.052 0.000 1.388 133 H HN 0.639 nan 8.280 nan 0.000 0.526 134 H N -0.183 118.603 119.070 -0.474 0.000 2.548 134 H HA 0.249 4.805 4.556 0.000 0.000 0.268 134 H C 1.809 177.041 175.328 -0.160 0.000 0.975 134 H CA 0.384 56.181 56.048 -0.419 0.000 1.195 134 H CB 0.091 29.661 29.762 -0.321 0.000 1.397 134 H HN 0.251 nan 8.280 nan 0.000 0.572 135 K N -0.437 119.674 120.400 -0.482 0.000 2.211 135 K HA 0.097 4.417 4.320 0.000 0.000 0.201 135 K C 0.105 176.619 176.600 -0.143 0.000 1.052 135 K CA 0.463 56.587 56.287 -0.272 0.000 0.973 135 K CB 0.428 32.749 32.500 -0.299 0.000 0.766 135 K HN -0.004 nan 8.250 nan 0.000 0.466 136 K N 0.444 120.764 120.400 -0.133 0.000 2.427 136 K HA 0.207 4.527 4.320 0.000 0.000 0.252 136 K C -0.145 176.417 176.600 -0.063 0.000 0.931 136 K CA -0.256 55.983 56.287 -0.079 0.000 0.793 136 K CB 1.629 34.090 32.500 -0.065 0.000 1.211 136 K HN -0.245 nan 8.250 nan 0.000 0.426 137 K N 1.576 121.950 120.400 -0.044 0.000 2.217 137 K HA -0.077 4.243 4.320 0.000 0.000 0.202 137 K C 1.381 177.971 176.600 -0.017 0.000 1.051 137 K CA 0.999 57.268 56.287 -0.030 0.000 0.952 137 K CB 0.181 32.667 32.500 -0.023 0.000 0.736 137 K HN 0.493 nan 8.250 nan 0.000 0.453 138 R N 0.398 120.886 120.500 -0.019 0.000 2.236 138 R HA 0.035 4.375 4.340 0.000 0.000 0.208 138 R C 0.206 176.501 176.300 -0.009 0.000 1.036 138 R CA 0.393 56.485 56.100 -0.013 0.000 1.001 138 R CB -0.095 30.195 30.300 -0.016 0.000 0.896 138 R HN -0.164 nan 8.270 nan 0.000 0.464 139 V N 3.585 123.492 119.914 -0.012 0.000 2.353 139 V HA 0.094 4.214 4.120 0.000 0.000 0.264 139 V C 0.459 176.576 176.094 0.038 0.000 1.049 139 V CA -0.507 61.792 62.300 -0.001 0.000 0.896 139 V CB 0.885 32.698 31.823 -0.016 0.000 1.025 139 V HN 0.445 nan 8.190 nan 0.000 0.475 140 S N 3.104 118.829 115.700 0.042 0.000 2.589 140 S HA 0.032 4.502 4.470 0.000 0.000 0.265 140 S C 1.435 176.111 174.600 0.127 0.000 1.342 140 S CA 0.487 58.731 58.200 0.073 0.000 1.005 140 S CB 1.202 64.429 63.200 0.046 0.000 0.909 140 S HN 0.743 nan 8.310 nan 0.000 0.555 141 T N 0.922 115.570 114.554 0.158 0.000 2.995 141 T HA 0.020 4.370 4.350 0.000 0.000 0.269 141 T C 0.931 175.681 174.700 0.083 0.000 1.091 141 T CA 0.991 63.191 62.100 0.167 0.000 1.128 141 T CB -0.567 68.427 68.868 0.209 0.000 0.891 141 T HN 0.657 nan 8.240 nan 0.000 0.492 142 S N 1.539 117.289 115.700 0.082 0.000 2.531 142 S HA 0.169 4.639 4.470 0.000 0.000 0.279 142 S C -0.302 174.363 174.600 0.108 0.000 1.305 142 S CA -0.861 57.396 58.200 0.094 0.000 1.058 142 S CB -0.095 63.145 63.200 0.068 0.000 0.899 142 S HN 0.520 nan 8.310 nan 0.000 0.493 143 W N 6.424 127.710 121.300 -0.023 0.000 2.314 143 W HA 0.115 4.775 4.660 0.000 0.000 0.339 143 W C -0.285 176.218 176.519 -0.027 0.000 1.293 143 W CA 0.053 57.380 57.345 -0.030 0.000 1.288 143 W CB 0.338 29.769 29.460 -0.048 0.000 1.186 143 W HN 0.547 nan 8.180 nan 0.000 0.566 144 R N 4.766 124.734 120.500 -0.886 0.000 2.651 144 R HA 0.171 4.511 4.340 0.000 0.000 0.278 144 R C -0.689 174.912 176.300 -1.164 0.000 1.010 144 R CA -1.144 54.507 56.100 -0.748 0.000 0.896 144 R CB 1.924 31.990 30.300 -0.390 0.000 1.211 144 R HN 0.513 nan 8.270 nan 0.000 0.456 145 K N 4.055 124.068 120.400 -0.646 0.000 2.383 145 K HA 0.155 4.475 4.320 0.000 0.000 0.286 145 K C -1.884 174.525 176.600 -0.317 0.000 1.051 145 K CA -1.185 54.862 56.287 -0.399 0.000 0.974 145 K CB 0.511 32.950 32.500 -0.103 0.000 0.968 145 K HN 0.193 nan 8.250 nan 0.000 0.475 146 P HA 0.013 nan 4.420 nan 0.000 0.264 146 P C -0.367 176.883 177.300 -0.082 0.000 1.236 146 P CA -0.041 62.963 63.100 -0.161 0.000 0.811 146 P CB 0.765 32.413 31.700 -0.086 0.000 0.840 147 R N 2.246 122.696 120.500 -0.083 0.000 2.210 147 R HA 0.087 4.427 4.340 0.000 0.000 0.203 147 R C 1.385 177.666 176.300 -0.032 0.000 1.010 147 R CA 0.228 56.298 56.100 -0.051 0.000 1.008 147 R CB -0.395 29.871 30.300 -0.056 0.000 0.923 147 R HN 0.487 nan 8.270 nan 0.000 0.469 148 G N 1.646 110.426 108.800 -0.033 0.000 2.380 148 G HA2 -0.057 3.903 3.960 0.000 0.000 0.242 148 G HA3 -0.057 3.903 3.960 0.000 0.000 0.242 148 G C 0.768 175.662 174.900 -0.009 0.000 1.298 148 G CA -0.348 44.740 45.100 -0.021 0.000 0.878 148 G HN 0.138 nan 8.290 nan 0.000 0.542 149 Q N 1.503 121.299 119.800 -0.006 0.000 2.181 149 Q HA -0.093 4.247 4.340 0.000 0.000 0.205 149 Q C 2.229 178.232 176.000 0.004 0.000 0.980 149 Q CA 1.117 56.921 55.803 0.001 0.000 0.862 149 Q CB -0.037 28.701 28.738 -0.000 0.000 0.905 149 Q HN 0.695 nan 8.270 nan 0.000 0.429 150 L N 0.014 121.239 121.223 0.002 0.000 2.640 150 L HA 0.170 4.510 4.340 0.000 0.000 0.230 150 L C 0.962 177.837 176.870 0.008 0.000 1.123 150 L CA -0.368 54.475 54.840 0.006 0.000 0.900 150 L CB 0.373 42.434 42.059 0.003 0.000 1.146 150 L HN -0.118 nan 8.230 nan 0.000 0.484 151 S N 0.958 116.661 115.700 0.006 0.000 2.575 151 S HA -0.037 4.433 4.470 0.000 0.000 0.295 151 S C 1.449 176.063 174.600 0.023 0.000 1.267 151 S CA -0.242 57.963 58.200 0.008 0.000 1.074 151 S CB 0.399 63.598 63.200 -0.002 0.000 0.829 151 S HN 0.166 nan 8.310 nan 0.000 0.497 152 K N 4.007 124.424 120.400 0.028 0.000 2.283 152 K HA -0.118 4.202 4.320 0.000 0.000 0.202 152 K C 1.922 178.555 176.600 0.055 0.000 1.048 152 K CA 1.121 57.431 56.287 0.039 0.000 0.948 152 K CB -0.179 32.343 32.500 0.038 0.000 0.742 152 K HN 0.787 nan 8.250 nan 0.000 0.458 153 Q N 0.741 120.579 119.800 0.062 0.000 2.163 153 Q HA -0.023 4.317 4.340 0.000 0.000 0.198 153 Q C 2.224 178.285 176.000 0.101 0.000 0.954 153 Q CA 0.596 56.455 55.803 0.094 0.000 0.851 153 Q CB 0.226 29.030 28.738 0.110 0.000 0.928 153 Q HN 0.144 nan 8.270 nan 0.000 0.459 154 R N 0.153 120.696 120.500 0.072 0.000 2.075 154 R HA -0.045 4.295 4.340 0.000 0.000 0.232 154 R C 2.034 178.373 176.300 0.065 0.000 1.126 154 R CA 1.078 57.219 56.100 0.069 0.000 0.963 154 R CB 0.070 30.393 30.300 0.038 0.000 0.858 154 R HN 0.153 nan 8.270 nan 0.000 0.435 155 R N -1.162 119.370 120.500 0.053 0.000 2.237 155 R HA -0.037 4.303 4.340 0.000 0.000 0.219 155 R C 1.278 177.610 176.300 0.054 0.000 1.080 155 R CA 0.865 56.992 56.100 0.046 0.000 0.995 155 R CB 0.171 30.493 30.300 0.036 0.000 0.875 155 R HN 0.600 nan 8.270 nan 0.000 0.462 156 G N 0.810 109.650 108.800 0.067 0.000 2.313 156 G HA2 -0.255 3.705 3.960 0.000 0.000 0.215 156 G HA3 -0.255 3.705 3.960 0.000 0.000 0.215 156 G C 0.370 175.309 174.900 0.065 0.000 1.023 156 G CA -0.186 44.958 45.100 0.072 0.000 0.626 156 G HN 0.229 nan 8.290 nan 0.000 0.503 157 I N 2.881 123.483 120.570 0.053 0.000 3.508 157 I HA -0.135 4.035 4.170 0.000 0.000 0.330 157 I C 1.260 177.405 176.117 0.048 0.000 1.258 157 I CA 0.782 62.110 61.300 0.045 0.000 1.416 157 I CB 0.081 38.105 38.000 0.040 0.000 1.396 157 I HN 0.245 nan 8.210 nan 0.000 0.485 158 K N 6.196 126.622 120.400 0.043 0.000 2.473 158 K HA 0.004 4.324 4.320 0.000 0.000 0.277 158 K C 1.090 177.710 176.600 0.034 0.000 1.052 158 K CA 1.124 57.434 56.287 0.039 0.000 1.114 158 K CB 0.160 32.678 32.500 0.032 0.000 0.869 158 K HN 0.955 nan 8.250 nan 0.000 0.481 159 G N 4.170 112.990 108.800 0.033 0.000 2.284 159 G HA2 -0.153 3.807 3.960 0.000 0.000 0.201 159 G HA3 -0.153 3.807 3.960 0.000 0.000 0.201 159 G C 0.460 175.384 174.900 0.039 0.000 0.998 159 G CA -0.356 44.760 45.100 0.028 0.000 0.651 159 G HN 0.581 nan 8.290 nan 0.000 0.489 160 K N 1.546 121.978 120.400 0.054 0.000 2.500 160 K HA 0.479 4.799 4.320 0.000 0.000 0.206 160 K C 1.120 177.775 176.600 0.091 0.000 1.034 160 K CA 0.746 57.079 56.287 0.075 0.000 1.179 160 K CB 0.206 32.750 32.500 0.073 0.000 0.884 160 K HN 1.658 nan 8.250 nan 0.000 0.493 161 G N 1.250 110.089 108.800 0.065 0.000 2.699 161 G HA2 -0.170 3.790 3.960 0.000 0.000 0.686 161 G HA3 -0.170 3.790 3.960 0.000 0.000 0.686 161 G C -1.322 173.614 174.900 0.060 0.000 1.301 161 G CA -0.912 44.220 45.100 0.053 0.000 0.816 161 G HN 0.160 nan 8.290 nan 0.000 0.595 162 D N 0.281 120.665 120.400 -0.027 0.000 2.198 162 D HA 0.550 5.190 4.640 0.000 0.000 0.245 162 D C 0.603 176.952 176.300 0.082 0.000 1.079 162 D CA 0.411 54.394 54.000 -0.029 0.000 0.854 162 D CB 1.713 42.340 40.800 -0.289 0.000 1.148 162 D HN 0.514 nan 8.370 nan 0.000 0.456 163 T N 0.843 115.515 114.554 0.197 0.000 2.909 163 T HA 0.219 4.569 4.350 0.000 0.000 0.286 163 T C 0.108 174.805 174.700 -0.004 0.000 1.002 163 T CA -0.641 61.600 62.100 0.234 0.000 1.074 163 T CB 0.868 69.935 68.868 0.333 0.000 0.984 163 T HN 0.008 nan 8.240 nan 0.000 0.495 164 V N 5.516 125.174 119.914 -0.426 0.000 2.458 164 V HA 0.221 4.341 4.120 0.000 0.000 0.287 164 V C 0.559 176.552 176.094 -0.167 0.000 1.009 164 V CA 0.587 62.464 62.300 -0.704 0.000 1.091 164 V CB -0.112 31.097 31.823 -1.023 0.000 0.960 164 V HN 0.882 nan 8.190 nan 0.000 0.476 165 E N 2.636 122.826 120.200 -0.018 0.000 2.410 165 E HA 0.651 5.001 4.350 0.000 0.000 0.269 165 E C 0.729 177.388 176.600 0.098 0.000 0.937 165 E CA -0.369 56.107 56.400 0.126 0.000 0.793 165 E CB 1.963 31.822 29.700 0.266 0.000 1.314 165 E HN 0.515 nan 8.360 nan 0.000 0.447 166 A N 0.738 123.592 122.820 0.057 0.000 1.968 166 A HA -0.031 4.289 4.320 0.000 0.000 0.217 166 A C 1.842 179.444 177.584 0.030 0.000 1.169 166 A CA 1.632 53.686 52.037 0.029 0.000 0.638 166 A CB -0.803 18.205 19.000 0.012 0.000 0.812 166 A HN 0.669 nan 8.150 nan 0.000 0.446 167 G N -2.237 106.566 108.800 0.005 0.000 2.708 167 G HA2 -0.043 3.917 3.960 0.000 0.000 0.210 167 G HA3 -0.043 3.917 3.960 0.000 0.000 0.210 167 G C 0.984 175.800 174.900 -0.141 0.000 1.141 167 G CA 0.457 45.506 45.100 -0.085 0.000 0.788 167 G HN 0.469 nan 8.290 nan 0.000 0.531 168 F N 0.439 120.392 119.950 0.006 0.000 2.776 168 F HA 0.302 4.829 4.527 0.000 0.000 0.300 168 F C 1.679 177.493 175.800 0.023 0.000 1.116 168 F CA -0.471 57.555 58.000 0.043 0.000 1.375 168 F CB 0.331 39.401 39.000 0.117 0.000 1.109 168 F HN -0.148 nan 8.300 nan 0.000 0.585 169 R N 0.850 121.431 120.500 0.135 0.000 2.905 169 R HA 0.077 4.417 4.340 0.000 0.000 0.273 169 R C 0.602 176.942 176.300 0.066 0.000 1.033 169 R CA 0.303 56.449 56.100 0.076 0.000 1.182 169 R CB 0.095 30.415 30.300 0.033 0.000 1.097 169 R HN 0.131 nan 8.270 nan 0.000 0.504 170 S N 0.378 116.108 115.700 0.050 0.000 2.690 170 S HA 0.530 5.000 4.470 0.000 0.000 0.291 170 S C -2.503 172.113 174.600 0.027 0.000 1.138 170 S CA -1.600 56.625 58.200 0.042 0.000 1.013 170 S CB 1.487 64.713 63.200 0.043 0.000 1.053 170 S HN 0.242 nan 8.310 nan 0.000 0.539 171 P HA 0.134 nan 4.420 nan 0.000 0.264 171 P C 0.748 178.058 177.300 0.017 0.000 1.183 171 P CA 0.024 63.133 63.100 0.016 0.000 0.763 171 P CB 0.141 31.849 31.700 0.015 0.000 0.807 172 T N 1.754 116.315 114.554 0.013 0.000 2.737 172 T HA -0.252 4.098 4.350 0.000 0.000 0.269 172 T C 1.738 176.448 174.700 0.016 0.000 1.040 172 T CA 1.903 64.011 62.100 0.013 0.000 1.142 172 T CB -0.562 68.311 68.868 0.010 0.000 0.861 172 T HN 0.485 nan 8.240 nan 0.000 0.456 173 A N 0.467 123.296 122.820 0.014 0.000 1.902 173 A HA 0.013 4.333 4.320 0.000 0.000 0.217 173 A C 2.499 180.095 177.584 0.020 0.000 1.181 173 A CA 1.339 53.385 52.037 0.015 0.000 0.623 173 A CB -0.608 18.398 19.000 0.010 0.000 0.818 173 A HN 0.394 nan 8.150 nan 0.000 0.443 174 V N -0.735 119.192 119.914 0.022 0.000 3.431 174 V HA 0.092 4.212 4.120 0.000 0.000 0.253 174 V C 1.250 177.366 176.094 0.036 0.000 1.184 174 V CA -0.034 62.283 62.300 0.029 0.000 1.104 174 V CB -0.516 31.324 31.823 0.028 0.000 0.799 174 V HN 0.537 nan 8.190 nan 0.000 0.462 175 R N 1.137 121.656 120.500 0.032 0.000 2.584 175 R HA 0.053 4.393 4.340 0.000 0.000 0.315 175 R C 1.206 177.529 176.300 0.038 0.000 0.863 175 R CA 1.255 57.374 56.100 0.032 0.000 1.139 175 R CB -0.518 29.797 30.300 0.026 0.000 0.880 175 R HN 0.568 nan 8.270 nan 0.000 0.413 176 G N 3.151 111.976 108.800 0.041 0.000 2.141 176 G HA2 -0.277 3.683 3.960 0.000 0.000 0.231 176 G HA3 -0.277 3.683 3.960 0.000 0.000 0.231 176 G C -0.186 174.756 174.900 0.070 0.000 0.984 176 G CA 0.101 45.231 45.100 0.049 0.000 0.660 176 G HN 0.565 nan 8.290 nan 0.000 0.525 177 K N 0.543 120.989 120.400 0.077 0.000 2.143 177 K HA 0.368 4.688 4.320 0.000 0.000 0.272 177 K C 0.466 177.149 176.600 0.139 0.000 1.001 177 K CA -0.874 55.481 56.287 0.115 0.000 0.915 177 K CB 0.753 33.311 32.500 0.097 0.000 1.047 177 K HN 0.336 nan 8.250 nan 0.000 0.458 178 H N 4.874 124.004 119.070 0.099 0.000 2.897 178 H HA -0.000 4.556 4.556 0.000 0.000 0.347 178 H C -1.612 173.778 175.328 0.103 0.000 1.068 178 H CA -1.042 55.069 56.048 0.106 0.000 1.426 178 H CB 1.156 31.003 29.762 0.142 0.000 1.410 178 H HN 0.438 nan 8.280 nan 0.000 0.597 179 P HA -0.173 nan 4.420 nan 0.000 0.224 179 P C 1.166 178.534 177.300 0.112 0.000 1.142 179 P CA 1.399 64.493 63.100 -0.010 0.000 0.778 179 P CB 0.094 31.747 31.700 -0.079 0.000 0.764 180 S N -1.777 114.125 115.700 0.336 0.000 2.461 180 S HA 0.202 4.672 4.470 0.000 0.000 0.228 180 S C 1.806 176.442 174.600 0.060 0.000 1.005 180 S CA 0.997 59.351 58.200 0.258 0.000 0.942 180 S CB -0.780 62.693 63.200 0.455 0.000 0.776 180 S HN 0.315 nan 8.310 nan 0.000 0.514 181 G N 0.134 108.997 108.800 0.106 0.000 2.352 181 G HA2 -0.150 3.810 3.960 0.000 0.000 0.204 181 G HA3 -0.150 3.810 3.960 0.000 0.000 0.204 181 G C 0.033 174.957 174.900 0.040 0.000 1.004 181 G CA -0.398 44.700 45.100 -0.004 0.000 0.648 181 G HN 0.465 nan 8.290 nan 0.000 0.491 182 F N 2.237 122.229 119.950 0.071 0.000 2.595 182 F HA 0.380 4.907 4.527 0.000 0.000 0.359 182 F C 1.051 176.883 175.800 0.053 0.000 1.147 182 F CA 0.162 58.182 58.000 0.033 0.000 1.341 182 F CB 0.555 39.535 39.000 -0.034 0.000 1.104 182 F HN -0.056 nan 8.300 nan 0.000 0.603 183 E N 2.582 122.961 120.200 0.297 0.000 2.216 183 E HA 0.159 4.509 4.350 0.000 0.000 0.279 183 E C -0.601 176.063 176.600 0.107 0.000 0.997 183 E CA -0.429 56.069 56.400 0.163 0.000 0.817 183 E CB 1.305 31.075 29.700 0.117 0.000 1.096 183 E HN 0.556 nan 8.360 nan 0.000 0.393 184 E N 1.207 121.453 120.200 0.076 0.000 2.283 184 E HA 0.310 4.660 4.350 0.000 0.000 0.278 184 E C -0.711 175.891 176.600 0.003 0.000 1.027 184 E CA -0.476 55.935 56.400 0.019 0.000 0.843 184 E CB 1.737 31.460 29.700 0.039 0.000 1.062 184 E HN 0.073 nan 8.360 nan 0.000 0.401 185 V N 3.851 123.745 119.914 -0.033 0.000 2.483 185 V HA 0.242 4.362 4.120 0.000 0.000 0.297 185 V C -0.083 175.983 176.094 -0.046 0.000 1.027 185 V CA -0.669 61.615 62.300 -0.026 0.000 0.855 185 V CB 1.640 33.446 31.823 -0.028 0.000 0.995 185 V HN 0.561 nan 8.190 nan 0.000 0.424 186 R N 3.159 123.640 120.500 -0.031 0.000 2.248 186 R HA 0.568 4.908 4.340 0.000 0.000 0.328 186 R C -0.813 175.434 176.300 -0.088 0.000 1.067 186 R CA -0.102 55.955 56.100 -0.073 0.000 0.924 186 R CB 1.361 31.639 30.300 -0.037 0.000 1.013 186 R HN 0.545 nan 8.270 nan 0.000 0.454 187 V N 5.350 125.165 119.914 -0.165 0.000 2.513 187 V HA 0.297 4.417 4.120 0.000 0.000 0.299 187 V C -0.144 175.793 176.094 -0.262 0.000 1.035 187 V CA -0.175 62.050 62.300 -0.126 0.000 0.889 187 V CB 1.643 33.421 31.823 -0.074 0.000 0.988 187 V HN 0.938 nan 8.190 nan 0.000 0.440 188 H N 5.453 124.518 119.070 -0.009 0.000 2.800 188 H HA 0.274 4.830 4.556 0.000 0.000 0.257 188 H C 0.396 175.721 175.328 -0.007 0.000 0.967 188 H CA 0.590 56.634 56.048 -0.006 0.000 1.192 188 H CB 0.841 30.601 29.762 -0.003 0.000 1.441 188 H HN 0.830 nan 8.280 nan 0.000 0.461 189 N N -0.416 118.348 118.700 0.107 0.000 2.831 189 N HA 0.135 4.875 4.740 0.000 0.000 0.276 189 N C 0.524 176.050 175.510 0.026 0.000 1.416 189 N CA -0.505 52.578 53.050 0.054 0.000 0.799 189 N CB 2.197 40.714 38.487 0.049 0.000 1.554 189 N HN -0.281 nan 8.380 nan 0.000 0.541 190 V N 0.350 120.273 119.914 0.014 0.000 2.427 190 V HA -0.185 3.935 4.120 0.000 0.000 0.248 190 V C 1.037 177.134 176.094 0.005 0.000 1.051 190 V CA 1.809 64.112 62.300 0.004 0.000 1.048 190 V CB -0.859 30.965 31.823 0.000 0.000 0.666 190 V HN 0.670 nan 8.190 nan 0.000 0.456 191 D N -0.201 120.206 120.400 0.011 0.000 2.378 191 D HA -0.088 4.552 4.640 0.000 0.000 0.227 191 D C 1.476 177.785 176.300 0.014 0.000 1.012 191 D CA 0.427 54.433 54.000 0.010 0.000 0.905 191 D CB -0.061 40.745 40.800 0.010 0.000 0.895 191 D HN 0.357 nan 8.370 nan 0.000 0.532 192 D N -0.460 119.952 120.400 0.020 0.000 2.333 192 D HA 0.049 4.689 4.640 0.000 0.000 0.208 192 D C 1.706 178.011 176.300 0.009 0.000 0.984 192 D CA 0.202 54.218 54.000 0.026 0.000 0.873 192 D CB 0.292 41.121 40.800 0.049 0.000 0.935 192 D HN 0.292 nan 8.370 nan 0.000 0.521 193 L N 0.627 121.849 121.223 -0.001 0.000 2.610 193 L HA 0.049 4.389 4.340 0.000 0.000 0.232 193 L C 0.607 177.473 176.870 -0.007 0.000 1.149 193 L CA 0.483 55.316 54.840 -0.011 0.000 0.872 193 L CB -0.007 42.041 42.059 -0.018 0.000 0.992 193 L HN -0.205 nan 8.230 nan 0.000 0.447 194 E N 0.213 120.413 120.200 -0.000 0.000 2.194 194 E HA 0.321 4.671 4.350 0.000 0.000 0.284 194 E C 0.781 177.383 176.600 0.004 0.000 1.035 194 E CA 0.439 56.840 56.400 0.002 0.000 0.836 194 E CB 0.972 30.674 29.700 0.003 0.000 1.070 194 E HN 0.242 nan 8.360 nan 0.000 0.401 195 G N 2.173 110.976 108.800 0.004 0.000 2.163 195 G HA2 -0.231 3.729 3.960 0.000 0.000 0.213 195 G HA3 -0.231 3.729 3.960 0.000 0.000 0.213 195 G C 0.100 175.005 174.900 0.009 0.000 0.991 195 G CA -0.241 44.864 45.100 0.007 0.000 0.653 195 G HN 0.420 nan 8.290 nan 0.000 0.518 196 V N 1.283 121.200 119.914 0.005 0.000 2.465 196 V HA 0.531 4.651 4.120 0.000 0.000 0.279 196 V C -0.053 176.048 176.094 0.012 0.000 1.045 196 V CA -0.435 61.867 62.300 0.004 0.000 0.938 196 V CB 1.780 33.596 31.823 -0.012 0.000 0.986 196 V HN 0.296 nan 8.190 nan 0.000 0.467 197 D N 3.724 124.139 120.400 0.026 0.000 2.412 197 D HA 0.338 4.979 4.640 0.000 0.000 0.224 197 D C 1.120 177.458 176.300 0.064 0.000 1.093 197 D CA -0.164 53.860 54.000 0.039 0.000 0.850 197 D CB 1.634 42.460 40.800 0.043 0.000 1.046 197 D HN 0.607 nan 8.370 nan 0.000 0.507 198 G N 2.861 111.695 108.800 0.057 0.000 2.708 198 G HA2 -0.158 3.802 3.960 0.000 0.000 0.210 198 G HA3 -0.158 3.802 3.960 0.000 0.000 0.210 198 G C 0.800 175.807 174.900 0.178 0.000 1.141 198 G CA 0.048 45.200 45.100 0.087 0.000 0.788 198 G HN 0.425 nan 8.290 nan 0.000 0.531 199 D N -0.667 119.815 120.400 0.137 0.000 2.360 199 D HA 0.096 4.736 4.640 0.000 0.000 0.210 199 D C 2.114 178.474 176.300 0.101 0.000 1.047 199 D CA 1.030 55.093 54.000 0.105 0.000 0.854 199 D CB 0.666 41.494 40.800 0.046 0.000 0.936 199 D HN 0.392 nan 8.370 nan 0.000 0.514 200 T N -2.317 112.347 114.554 0.184 0.000 3.340 200 T HA 0.166 4.516 4.350 0.000 0.000 0.272 200 T C 0.560 175.480 174.700 0.366 0.000 0.965 200 T CA -0.352 61.853 62.100 0.176 0.000 1.040 200 T CB 0.900 69.823 68.868 0.093 0.000 1.183 200 T HN -0.126 nan 8.240 nan 0.000 0.478 201 E N 1.731 122.080 120.200 0.249 0.000 2.174 201 E HA 0.697 5.047 4.350 0.000 0.000 0.282 201 E C -0.620 175.934 176.600 -0.076 0.000 0.992 201 E CA -0.668 55.815 56.400 0.138 0.000 0.803 201 E CB 1.748 31.479 29.700 0.052 0.000 1.090 201 E HN 0.560 nan 8.360 nan 0.000 0.396 202 A N 2.848 125.447 122.820 -0.369 0.000 2.261 202 A HA 0.632 4.952 4.320 0.000 0.000 0.323 202 A C -0.622 176.752 177.584 -0.350 0.000 1.107 202 A CA -0.604 51.003 52.037 -0.717 0.000 0.883 202 A CB 1.356 19.561 19.000 -1.325 0.000 1.251 202 A HN 0.441 nan 8.150 nan 0.000 0.502 203 V N 0.154 119.882 119.914 -0.310 0.000 2.628 203 V HA 0.633 4.753 4.120 0.000 0.000 0.306 203 V C -0.248 175.746 176.094 -0.166 0.000 1.045 203 V CA -0.676 61.510 62.300 -0.189 0.000 0.905 203 V CB 1.757 33.494 31.823 -0.143 0.000 0.997 203 V HN 0.885 nan 8.190 nan 0.000 0.436 204 R N 5.357 125.782 120.500 -0.124 0.000 2.422 204 R HA 0.551 4.891 4.340 0.000 0.000 0.307 204 R C -0.946 175.285 176.300 -0.115 0.000 1.004 204 R CA -0.536 55.503 56.100 -0.102 0.000 0.882 204 R CB 0.928 31.186 30.300 -0.070 0.000 1.164 204 R HN 0.705 nan 8.270 nan 0.000 0.489 205 I N 3.611 124.117 120.570 -0.106 0.000 2.588 205 I HA 0.195 4.365 4.170 0.000 0.000 0.283 205 I C 1.069 177.107 176.117 -0.131 0.000 1.119 205 I CA -0.305 60.920 61.300 -0.125 0.000 1.419 205 I CB 1.256 39.207 38.000 -0.082 0.000 1.394 205 I HN 0.619 nan 8.210 nan 0.000 0.562 206 A N 4.285 126.980 122.820 -0.208 0.000 2.429 206 A HA 0.133 4.453 4.320 0.000 0.000 0.242 206 A C 1.446 178.998 177.584 -0.054 0.000 1.088 206 A CA 0.321 52.265 52.037 -0.156 0.000 0.784 206 A CB 0.181 19.044 19.000 -0.229 0.000 1.038 206 A HN 0.926 nan 8.150 nan 0.000 0.501 207 S N 0.371 116.061 115.700 -0.017 0.000 2.383 207 S HA -0.146 4.324 4.470 0.000 0.000 0.227 207 S C 1.501 176.110 174.600 0.015 0.000 1.026 207 S CA 1.417 59.618 58.200 0.003 0.000 0.981 207 S CB -0.403 62.804 63.200 0.012 0.000 0.818 207 S HN 0.706 nan 8.310 nan 0.000 0.472 208 K N 1.002 121.420 120.400 0.030 0.000 2.209 208 K HA 0.054 4.374 4.320 0.000 0.000 0.204 208 K C 0.241 176.862 176.600 0.036 0.000 1.048 208 K CA 0.672 56.983 56.287 0.040 0.000 0.940 208 K CB -0.532 32.007 32.500 0.065 0.000 0.729 208 K HN 0.295 nan 8.250 nan 0.000 0.451 209 V N 1.801 121.734 119.914 0.030 0.000 2.585 209 V HA 0.073 4.193 4.120 0.000 0.000 0.296 209 V C 0.941 177.044 176.094 0.014 0.000 1.035 209 V CA -0.284 62.030 62.300 0.023 0.000 1.084 209 V CB 0.894 32.722 31.823 0.008 0.000 0.953 209 V HN 0.267 nan 8.190 nan 0.000 0.483 210 G N 2.489 111.298 108.800 0.015 0.000 2.502 210 G HA2 0.502 4.462 3.960 0.000 0.000 0.305 210 G HA3 0.502 4.462 3.960 0.000 0.000 0.305 210 G C 0.972 175.878 174.900 0.009 0.000 1.190 210 G CA -0.115 44.992 45.100 0.012 0.000 0.933 210 G HN 0.997 nan 8.290 nan 0.000 0.503 211 A N 0.211 123.036 122.820 0.009 0.000 1.986 211 A HA -0.132 4.188 4.320 0.000 0.000 0.220 211 A C 2.304 179.890 177.584 0.004 0.000 1.171 211 A CA 1.913 53.954 52.037 0.007 0.000 0.640 211 A CB -0.398 18.608 19.000 0.010 0.000 0.811 211 A HN 0.648 nan 8.150 nan 0.000 0.451 212 R N -0.452 120.051 120.500 0.005 0.000 2.075 212 R HA -0.116 4.224 4.340 0.000 0.000 0.232 212 R C 2.218 178.519 176.300 0.002 0.000 1.126 212 R CA 1.867 57.969 56.100 0.003 0.000 0.963 212 R CB -0.210 30.093 30.300 0.005 0.000 0.858 212 R HN 0.542 nan 8.270 nan 0.000 0.435 213 K N -0.107 120.296 120.400 0.004 0.000 2.305 213 K HA -0.013 4.307 4.320 0.000 0.000 0.199 213 K C 2.019 178.617 176.600 -0.002 0.000 1.047 213 K CA 0.417 56.706 56.287 0.003 0.000 0.976 213 K CB 0.216 32.722 32.500 0.009 0.000 0.765 213 K HN 0.090 nan 8.250 nan 0.000 0.474 214 R N 0.445 120.943 120.500 -0.004 0.000 2.115 214 R HA -0.102 4.238 4.340 0.000 0.000 0.226 214 R C 2.053 178.344 176.300 -0.015 0.000 1.100 214 R CA 1.281 57.375 56.100 -0.010 0.000 0.980 214 R CB 0.020 30.316 30.300 -0.006 0.000 0.875 214 R HN 0.306 nan 8.270 nan 0.000 0.445 215 E N 0.816 121.009 120.200 -0.011 0.000 2.072 215 E HA -0.189 4.161 4.350 0.000 0.000 0.191 215 E C 1.872 178.463 176.600 -0.016 0.000 0.985 215 E CA 1.055 57.447 56.400 -0.014 0.000 0.801 215 E CB 0.186 29.881 29.700 -0.009 0.000 0.750 215 E HN 0.219 nan 8.360 nan 0.000 0.452 216 R N -0.075 120.418 120.500 -0.012 0.000 2.092 216 R HA -0.041 4.299 4.340 0.000 0.000 0.231 216 R C 2.381 178.672 176.300 -0.016 0.000 1.119 216 R CA 1.243 57.336 56.100 -0.011 0.000 0.970 216 R CB -0.103 30.193 30.300 -0.006 0.000 0.864 216 R HN 0.283 nan 8.270 nan 0.000 0.440 217 I N 0.302 120.861 120.570 -0.018 0.000 2.406 217 I HA -0.160 4.010 4.170 0.000 0.000 0.249 217 I C 1.848 177.944 176.117 -0.035 0.000 1.122 217 I CA 1.147 62.432 61.300 -0.025 0.000 1.431 217 I CB -0.130 37.854 38.000 -0.027 0.000 1.087 217 I HN 0.146 nan 8.210 nan 0.000 0.424 218 E N 0.985 121.163 120.200 -0.037 0.000 2.150 218 E HA -0.251 4.099 4.350 0.000 0.000 0.193 218 E C 1.982 178.555 176.600 -0.044 0.000 0.985 218 E CA 1.452 57.824 56.400 -0.047 0.000 0.814 218 E CB 0.011 29.681 29.700 -0.049 0.000 0.752 218 E HN 0.627 nan 8.360 nan 0.000 0.466 219 E N 0.785 120.964 120.200 -0.034 0.000 2.158 219 E HA -0.158 4.192 4.350 0.000 0.000 0.191 219 E C 1.756 178.340 176.600 -0.027 0.000 0.982 219 E CA 0.889 57.271 56.400 -0.030 0.000 0.823 219 E CB -0.015 29.671 29.700 -0.023 0.000 0.766 219 E HN 0.009 nan 8.360 nan 0.000 0.468 220 E N 0.235 120.420 120.200 -0.025 0.000 2.427 220 E HA 0.089 4.439 4.350 0.000 0.000 0.196 220 E C 1.550 178.133 176.600 -0.027 0.000 1.028 220 E CA 0.847 57.233 56.400 -0.022 0.000 0.864 220 E CB 0.110 29.799 29.700 -0.018 0.000 0.813 220 E HN 0.434 nan 8.360 nan 0.000 0.514 221 A N -0.155 122.643 122.820 -0.037 0.000 2.044 221 A HA 0.033 4.354 4.320 0.000 0.000 0.213 221 A C 1.983 179.539 177.584 -0.045 0.000 1.169 221 A CA 0.717 52.726 52.037 -0.046 0.000 0.724 221 A CB -0.126 18.837 19.000 -0.062 0.000 0.840 221 A HN 0.251 nan 8.150 nan 0.000 0.463 222 E N 0.084 120.259 120.200 -0.042 0.000 2.076 222 E HA -0.161 4.189 4.350 0.000 0.000 0.190 222 E C 0.896 177.480 176.600 -0.025 0.000 0.979 222 E CA 1.060 57.438 56.400 -0.037 0.000 0.807 222 E CB -0.030 29.647 29.700 -0.039 0.000 0.761 222 E HN 0.451 nan 8.360 nan 0.000 0.454 223 D N -0.415 119.971 120.400 -0.022 0.000 2.348 223 D HA -0.038 4.602 4.640 0.000 0.000 0.216 223 D C 1.104 177.397 176.300 -0.012 0.000 0.970 223 D CA 0.743 54.733 54.000 -0.016 0.000 0.889 223 D CB 0.426 41.218 40.800 -0.014 0.000 0.912 223 D HN 0.229 nan 8.370 nan 0.000 0.524 224 A N -0.326 122.485 122.820 -0.015 0.000 2.267 224 A HA 0.430 4.750 4.320 0.000 0.000 0.213 224 A C 1.518 179.097 177.584 -0.009 0.000 1.192 224 A CA 0.758 52.788 52.037 -0.012 0.000 0.851 224 A CB 0.267 19.258 19.000 -0.015 0.000 0.881 224 A HN 0.153 nan 8.150 nan 0.000 0.494 225 G N -0.223 108.570 108.800 -0.011 0.000 2.212 225 G HA2 -0.193 3.767 3.960 0.000 0.000 0.255 225 G HA3 -0.193 3.767 3.960 0.000 0.000 0.255 225 G C -0.205 174.692 174.900 -0.004 0.000 1.062 225 G CA 0.386 45.485 45.100 -0.002 0.000 0.815 225 G HN 0.540 nan 8.290 nan 0.000 0.497 226 I N -0.502 120.047 120.570 -0.035 0.000 2.465 226 I HA 0.468 4.638 4.170 0.000 0.000 0.291 226 I C 0.558 176.601 176.117 -0.124 0.000 1.014 226 I CA -1.102 60.152 61.300 -0.078 0.000 1.093 226 I CB 1.877 39.826 38.000 -0.086 0.000 1.267 226 I HN 0.177 nan 8.210 nan 0.000 0.431 227 R N 5.169 125.543 120.500 -0.209 0.000 2.390 227 R HA 0.541 4.881 4.340 0.000 0.000 0.291 227 R C -1.271 174.865 176.300 -0.274 0.000 1.070 227 R CA -0.386 55.574 56.100 -0.234 0.000 1.014 227 R CB 1.126 31.252 30.300 -0.290 0.000 1.007 227 R HN 0.495 nan 8.270 nan 0.000 0.466 228 V N 7.085 126.884 119.914 -0.191 0.000 2.407 228 V HA 0.111 4.231 4.120 0.000 0.000 0.278 228 V C 1.273 177.270 176.094 -0.162 0.000 1.037 228 V CA -0.374 61.826 62.300 -0.167 0.000 0.900 228 V CB 1.551 33.305 31.823 -0.115 0.000 0.983 228 V HN 0.860 nan 8.190 nan 0.000 0.459 229 L N 3.838 124.955 121.223 -0.176 0.000 2.395 229 L HA 0.072 4.412 4.340 0.000 0.000 0.218 229 L C 0.990 177.839 176.870 -0.035 0.000 1.130 229 L CA 0.670 55.424 54.840 -0.143 0.000 0.826 229 L CB -0.117 41.825 42.059 -0.195 0.000 0.941 229 L HN 0.859 nan 8.230 nan 0.000 0.451 230 N N 0.019 118.703 118.700 -0.027 0.000 2.813 230 N HA 0.260 5.000 4.740 0.000 0.000 0.282 230 N C -2.860 172.665 175.510 0.026 0.000 1.748 230 N CA -1.167 51.899 53.050 0.026 0.000 0.860 230 N CB 0.441 38.938 38.487 0.016 0.000 1.204 230 N HN -0.003 nan 8.380 nan 0.000 0.490 231 P HA 0.154 nan 4.420 nan 0.000 0.274 231 P C -0.248 177.061 177.300 0.015 0.000 1.231 231 P CA 0.101 63.171 63.100 -0.050 0.000 0.790 231 P CB 0.968 32.558 31.700 -0.184 0.000 0.951 232 T N 2.199 116.736 114.554 -0.028 0.000 2.832 232 T HA 0.215 4.565 4.350 0.000 0.000 0.296 232 T C -0.319 174.365 174.700 -0.026 0.000 0.968 232 T CA 0.268 62.398 62.100 0.050 0.000 1.107 232 T CB -0.219 68.660 68.868 0.019 0.000 0.916 232 T HN 0.173 nan 8.240 nan 0.000 0.517 233 Y N 2.489 122.785 120.300 -0.006 0.000 2.425 233 Y HA 0.391 4.941 4.550 0.000 0.000 0.347 233 Y C 0.385 176.284 175.900 -0.003 0.000 0.976 233 Y CA -0.767 57.331 58.100 -0.003 0.000 1.190 233 Y CB 0.262 38.722 38.460 -0.001 0.000 1.136 233 Y HN 0.330 nan 8.280 nan 0.000 0.517 234 V N 3.195 123.138 119.914 0.048 0.000 2.743 234 V HA 0.245 4.365 4.120 0.000 0.000 0.301 234 V C -0.158 175.964 176.094 0.047 0.000 1.057 234 V CA -1.190 61.131 62.300 0.035 0.000 1.006 234 V CB 1.494 33.315 31.823 -0.003 0.000 1.024 234 V HN 0.532 nan 8.190 nan 0.000 0.473 235 E N 2.335 122.558 120.200 0.038 0.000 1.856 235 E HA 0.373 4.723 4.350 0.000 0.000 0.263 235 E C -0.341 176.271 176.600 0.021 0.000 1.137 235 E CA -0.019 56.401 56.400 0.034 0.000 1.007 235 E CB 0.352 30.069 29.700 0.029 0.000 1.117 235 E HN 0.447 nan 8.360 nan 0.000 0.438 236 V N 0.000 119.926 119.914 0.020 0.000 2.409 236 V HA 0.000 4.120 4.120 0.000 0.000 0.244 236 V CA 0.000 62.306 62.300 0.011 0.000 1.235 236 V CB 0.000 31.825 31.823 0.003 0.000 1.184 236 V HN 0.000 nan 8.190 nan 0.000 0.556