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 1vq9_1_Y DATA FIRST_RESID 95 DATA SEQUENCE TELQARGLTE KTPDLSDEDA RLLTQRHRVG KPQFNRQDHH KKKRVSTSWR DATA SEQUENCE KPRGQLSKQR RGIKGKGDTV EAGFRSPTAV RGKHPSGFEE VRVHNVDDLE DATA SEQUENCE GVDGDTEAVR IASKVGARKR ERIEEEAEDA GIRVLNPTYV EV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 95 T HA 0.000 nan 4.350 nan 0.000 0.228 95 T C 0.000 174.711 174.700 0.018 0.000 1.109 95 T CA 0.000 62.108 62.100 0.014 0.000 1.349 95 T CB 0.000 68.875 68.868 0.011 0.000 0.612 96 E N 0.855 121.069 120.200 0.023 0.000 2.450 96 E HA 0.755 5.105 4.350 0.000 0.000 0.272 96 E C -1.399 175.229 176.600 0.047 0.000 0.967 96 E CA -1.196 55.222 56.400 0.031 0.000 0.818 96 E CB 1.308 31.026 29.700 0.030 0.000 1.401 96 E HN 0.091 nan 8.360 nan 0.000 0.450 97 L N 1.006 122.270 121.223 0.068 0.000 2.307 97 L HA 0.413 4.753 4.340 0.000 0.000 0.282 97 L C -0.302 176.658 176.870 0.151 0.000 1.051 97 L CA -0.487 54.425 54.840 0.120 0.000 0.804 97 L CB 1.279 43.428 42.059 0.149 0.000 1.197 97 L HN 0.502 nan 8.230 nan 0.000 0.431 98 Q N 2.253 122.128 119.800 0.124 0.000 2.315 98 Q HA 0.557 4.897 4.340 0.000 0.000 0.273 98 Q C -1.025 174.880 176.000 -0.160 0.000 1.053 98 Q CA -0.773 55.052 55.803 0.037 0.000 0.817 98 Q CB 2.795 31.533 28.738 -0.001 0.000 1.326 98 Q HN 0.740 nan 8.270 nan 0.000 0.423 99 A N 2.356 124.915 122.820 -0.435 0.000 2.371 99 A HA 0.482 4.802 4.320 0.000 0.000 0.257 99 A C -0.121 177.244 177.584 -0.366 0.000 1.089 99 A CA -0.291 51.261 52.037 -0.809 0.000 0.794 99 A CB 0.450 18.776 19.000 -1.124 0.000 1.029 99 A HN 0.666 nan 8.150 nan 0.000 0.488 100 R N 0.503 120.819 120.500 -0.306 0.000 2.560 100 R HA 0.528 4.868 4.340 0.000 0.000 0.270 100 R C 0.827 177.034 176.300 -0.154 0.000 1.074 100 R CA 0.817 56.812 56.100 -0.175 0.000 1.140 100 R CB 0.555 30.775 30.300 -0.133 0.000 1.073 100 R HN 1.597 nan 8.270 nan 0.000 0.527 101 G N 0.669 109.404 108.800 -0.109 0.000 2.828 101 G HA2 -0.254 3.706 3.960 0.000 0.000 0.463 101 G HA3 -0.254 3.706 3.960 0.000 0.000 0.463 101 G C -0.205 174.645 174.900 -0.084 0.000 1.394 101 G CA -0.876 44.167 45.100 -0.095 0.000 0.862 101 G HN 0.521 nan 8.290 nan 0.000 0.540 102 L N 1.356 122.534 121.223 -0.074 0.000 2.544 102 L HA 0.120 4.460 4.340 0.000 0.000 0.240 102 L C 2.305 179.143 176.870 -0.054 0.000 1.421 102 L CA 0.418 55.227 54.840 -0.052 0.000 1.206 102 L CB -0.989 41.045 42.059 -0.042 0.000 1.463 102 L HN 0.734 nan 8.230 nan 0.000 0.437 103 T N -0.014 114.505 114.554 -0.058 0.000 2.720 103 T HA -0.140 4.210 4.350 0.000 0.000 0.268 103 T C 1.611 176.312 174.700 0.002 0.000 1.037 103 T CA 1.442 63.515 62.100 -0.046 0.000 1.144 103 T CB 0.033 68.868 68.868 -0.055 0.000 0.864 103 T HN 0.444 nan 8.240 nan 0.000 0.444 104 E N 1.013 121.223 120.200 0.017 0.000 2.489 104 E HA 0.122 4.472 4.350 0.000 0.000 0.193 104 E C 0.680 177.324 176.600 0.073 0.000 1.057 104 E CA 0.028 56.454 56.400 0.044 0.000 0.866 104 E CB -0.013 29.706 29.700 0.032 0.000 0.916 104 E HN 0.467 nan 8.360 nan 0.000 0.500 105 K N 1.223 121.674 120.400 0.086 0.000 2.448 105 K HA 0.058 4.378 4.320 0.000 0.000 0.278 105 K C -0.366 176.408 176.600 0.290 0.000 1.009 105 K CA 0.546 56.925 56.287 0.154 0.000 0.995 105 K CB 0.536 33.126 32.500 0.149 0.000 0.917 105 K HN -0.192 nan 8.250 nan 0.000 0.481 106 T N 5.866 120.525 114.554 0.176 0.000 2.885 106 T HA 0.416 4.766 4.350 0.000 0.000 0.285 106 T C -2.427 172.119 174.700 -0.258 0.000 1.019 106 T CA -1.331 60.765 62.100 -0.007 0.000 1.010 106 T CB 1.754 70.596 68.868 -0.043 0.000 1.022 106 T HN 0.570 nan 8.240 nan 0.000 0.466 107 P HA 0.359 nan 4.420 nan 0.000 0.276 107 P C -1.478 175.621 177.300 -0.336 0.000 1.261 107 P CA -0.566 62.063 63.100 -0.786 0.000 0.800 107 P CB 0.672 31.625 31.700 -1.245 0.000 1.066 108 D N 0.629 120.905 120.400 -0.207 0.000 2.381 108 D HA 0.464 5.104 4.640 0.000 0.000 0.235 108 D C -0.423 175.813 176.300 -0.106 0.000 1.068 108 D CA -0.443 53.484 54.000 -0.121 0.000 0.832 108 D CB 0.789 41.548 40.800 -0.068 0.000 1.101 108 D HN 0.191 nan 8.370 nan 0.000 0.515 109 L N 0.985 122.150 121.223 -0.096 0.000 2.333 109 L HA 0.489 4.829 4.340 0.000 0.000 0.269 109 L C 0.915 177.756 176.870 -0.049 0.000 1.010 109 L CA -1.150 53.646 54.840 -0.073 0.000 0.818 109 L CB 1.904 43.915 42.059 -0.080 0.000 1.306 109 L HN 0.478 nan 8.230 nan 0.000 0.430 110 S N -0.870 114.808 115.700 -0.036 0.000 2.589 110 S HA 0.054 4.524 4.470 0.000 0.000 0.265 110 S C 0.539 175.123 174.600 -0.027 0.000 1.342 110 S CA -0.539 57.645 58.200 -0.027 0.000 1.005 110 S CB 0.705 63.894 63.200 -0.019 0.000 0.909 110 S HN 0.651 nan 8.310 nan 0.000 0.555 111 D N 0.683 121.070 120.400 -0.022 0.000 2.144 111 D HA -0.125 4.515 4.640 0.000 0.000 0.199 111 D C 1.634 177.923 176.300 -0.018 0.000 0.984 111 D CA 1.417 55.405 54.000 -0.020 0.000 0.834 111 D CB -0.302 40.488 40.800 -0.016 0.000 0.955 111 D HN 0.757 nan 8.370 nan 0.000 0.465 112 E N 0.911 121.102 120.200 -0.015 0.000 2.265 112 E HA -0.140 4.210 4.350 0.000 0.000 0.196 112 E C 1.136 177.729 176.600 -0.012 0.000 0.996 112 E CA 0.943 57.336 56.400 -0.011 0.000 0.832 112 E CB 0.035 29.730 29.700 -0.009 0.000 0.756 112 E HN 0.109 nan 8.360 nan 0.000 0.491 113 D N -1.133 119.257 120.400 -0.017 0.000 2.216 113 D HA 0.106 4.746 4.640 0.000 0.000 0.208 113 D C 1.563 177.850 176.300 -0.022 0.000 0.960 113 D CA 1.211 55.200 54.000 -0.018 0.000 0.861 113 D CB -0.168 40.618 40.800 -0.024 0.000 0.985 113 D HN 0.243 nan 8.370 nan 0.000 0.493 114 A N 0.364 123.167 122.820 -0.029 0.000 2.014 114 A HA -0.101 4.219 4.320 0.000 0.000 0.218 114 A C 2.091 179.662 177.584 -0.022 0.000 1.163 114 A CA 0.973 52.989 52.037 -0.034 0.000 0.652 114 A CB -0.300 18.676 19.000 -0.039 0.000 0.808 114 A HN 0.069 nan 8.150 nan 0.000 0.449 115 R N -0.302 120.189 120.500 -0.015 0.000 2.062 115 R HA 0.050 4.390 4.340 0.000 0.000 0.229 115 R C 1.843 178.143 176.300 0.000 0.000 1.128 115 R CA 1.188 57.284 56.100 -0.007 0.000 0.960 115 R CB -0.300 29.996 30.300 -0.007 0.000 0.855 115 R HN 0.498 nan 8.270 nan 0.000 0.432 116 L N 0.704 121.927 121.223 -0.000 0.000 2.093 116 L HA -0.155 4.185 4.340 0.000 0.000 0.208 116 L C 2.454 179.333 176.870 0.015 0.000 1.085 116 L CA 0.504 55.348 54.840 0.007 0.000 0.755 116 L CB -0.492 41.569 42.059 0.004 0.000 0.904 116 L HN 0.263 nan 8.230 nan 0.000 0.435 117 L N -0.126 121.101 121.223 0.007 0.000 2.012 117 L HA -0.203 4.137 4.340 0.000 0.000 0.210 117 L C 2.470 179.356 176.870 0.028 0.000 1.073 117 L CA 2.117 56.964 54.840 0.011 0.000 0.748 117 L CB -0.794 41.258 42.059 -0.012 0.000 0.891 117 L HN 0.126 nan 8.230 nan 0.000 0.431 118 T N -0.932 113.630 114.554 0.013 0.000 2.788 118 T HA -0.246 4.104 4.350 0.000 0.000 0.268 118 T C 1.734 176.483 174.700 0.081 0.000 1.044 118 T CA 1.610 63.729 62.100 0.031 0.000 1.139 118 T CB -0.149 68.722 68.868 0.006 0.000 0.867 118 T HN 0.492 nan 8.240 nan 0.000 0.454 119 Q N 0.966 120.796 119.800 0.050 0.000 1.993 119 Q HA -0.152 4.188 4.340 0.000 0.000 0.202 119 Q C 2.525 178.557 176.000 0.055 0.000 0.984 119 Q CA 1.431 57.261 55.803 0.044 0.000 0.837 119 Q CB -0.123 28.629 28.738 0.023 0.000 0.902 119 Q HN 0.369 nan 8.270 nan 0.000 0.423 120 R N -0.343 120.190 120.500 0.056 0.000 2.134 120 R HA -0.260 4.080 4.340 0.000 0.000 0.248 120 R C 2.450 178.793 176.300 0.072 0.000 1.143 120 R CA 2.052 58.186 56.100 0.057 0.000 0.957 120 R CB -0.658 29.676 30.300 0.056 0.000 0.867 120 R HN 0.538 nan 8.270 nan 0.000 0.441 121 H N 0.001 119.071 119.070 -0.001 0.000 2.521 121 H HA -0.071 4.485 4.556 0.000 0.000 0.286 121 H C 1.898 177.224 175.328 -0.003 0.000 1.034 121 H CA 1.431 57.476 56.048 -0.005 0.000 1.278 121 H CB 0.109 29.865 29.762 -0.010 0.000 1.386 121 H HN 0.251 nan 8.280 nan 0.000 0.567 122 R N 0.168 120.676 120.500 0.013 0.000 2.123 122 R HA 0.006 4.346 4.340 0.000 0.000 0.209 122 R C 2.117 178.385 176.300 -0.055 0.000 1.078 122 R CA 0.820 56.898 56.100 -0.036 0.000 1.028 122 R CB 0.160 30.486 30.300 0.044 0.000 0.939 122 R HN 0.145 nan 8.270 nan 0.000 0.463 123 V N 0.939 120.841 119.914 -0.020 0.000 2.379 123 V HA 0.029 4.149 4.120 0.000 0.000 0.245 123 V C 1.587 177.672 176.094 -0.014 0.000 1.044 123 V CA 1.377 63.670 62.300 -0.012 0.000 1.036 123 V CB -0.921 30.906 31.823 0.006 0.000 0.664 123 V HN 0.749 nan 8.190 nan 0.000 0.453 124 G N 1.249 110.039 108.800 -0.017 0.000 2.574 124 G HA2 -0.294 3.666 3.960 0.000 0.000 0.282 124 G HA3 -0.294 3.666 3.960 0.000 0.000 0.282 124 G C -0.122 174.804 174.900 0.043 0.000 1.257 124 G CA 0.635 45.727 45.100 -0.013 0.000 0.956 124 G HN 0.935 nan 8.290 nan 0.000 0.560 125 K N -1.237 119.176 120.400 0.023 0.000 2.685 125 K HA 0.589 4.909 4.320 0.000 0.000 0.290 125 K C -3.130 173.388 176.600 -0.136 0.000 1.018 125 K CA -1.174 55.140 56.287 0.045 0.000 0.860 125 K CB 1.204 33.807 32.500 0.170 0.000 1.498 125 K HN 0.667 nan 8.250 nan 0.000 0.390 126 P HA 0.094 nan 4.420 nan 0.000 0.272 126 P C -0.028 176.924 177.300 -0.581 0.000 1.240 126 P CA -0.268 62.458 63.100 -0.622 0.000 0.791 126 P CB 0.800 31.892 31.700 -1.012 0.000 0.978 127 Q N -0.271 119.310 119.800 -0.364 0.000 2.170 127 Q HA -0.080 4.260 4.340 0.000 0.000 0.203 127 Q C 0.076 176.028 176.000 -0.081 0.000 0.976 127 Q CA 0.734 56.435 55.803 -0.170 0.000 0.858 127 Q CB -0.450 28.228 28.738 -0.099 0.000 0.907 127 Q HN 0.457 nan 8.270 nan 0.000 0.433 128 F N 0.421 120.262 119.950 -0.182 0.000 3.091 128 F HA -0.251 4.276 4.527 0.000 0.000 0.288 128 F C 0.055 175.876 175.800 0.035 0.000 0.907 128 F CA -0.447 57.391 58.000 -0.270 0.000 1.028 128 F CB -1.430 37.267 39.000 -0.504 0.000 1.022 128 F HN 0.151 nan 8.300 nan 0.000 0.665 129 N N 0.815 119.651 118.700 0.227 0.000 2.408 129 N HA 0.263 5.003 4.740 0.000 0.000 0.260 129 N C 0.431 176.177 175.510 0.394 0.000 1.242 129 N CA -0.577 52.572 53.050 0.166 0.000 0.959 129 N CB 0.540 38.907 38.487 -0.199 0.000 1.201 129 N HN 0.294 nan 8.380 nan 0.000 0.511 130 R N 0.974 121.603 120.500 0.216 0.000 2.543 130 R HA -0.013 4.327 4.340 0.000 0.000 0.277 130 R C 0.205 176.630 176.300 0.209 0.000 1.074 130 R CA -0.375 55.793 56.100 0.113 0.000 1.076 130 R CB 0.450 30.746 30.300 -0.007 0.000 0.993 130 R HN 0.580 nan 8.270 nan 0.000 0.459 131 Q N 3.635 123.479 119.800 0.074 0.000 2.283 131 Q HA -0.145 4.195 4.340 0.000 0.000 0.301 131 Q C -0.785 175.278 176.000 0.104 0.000 1.063 131 Q CA 0.400 56.274 55.803 0.117 0.000 0.952 131 Q CB 0.472 29.227 28.738 0.028 0.000 1.166 131 Q HN 0.712 nan 8.270 nan 0.000 0.381 132 D N 0.956 121.441 120.400 0.141 0.000 3.077 132 D HA -0.273 4.367 4.640 0.000 0.000 0.217 132 D C 0.902 177.098 176.300 -0.172 0.000 1.162 132 D CA 1.543 55.478 54.000 -0.109 0.000 0.943 132 D CB -1.471 39.252 40.800 -0.130 0.000 1.122 132 D HN 0.975 nan 8.370 nan 0.000 0.413 133 H N 0.227 119.336 119.070 0.065 0.000 2.457 133 H HA -0.177 4.379 4.556 0.000 0.000 0.297 133 H C 1.762 177.110 175.328 0.034 0.000 1.092 133 H CA 2.035 58.109 56.048 0.043 0.000 1.309 133 H CB -0.667 29.148 29.762 0.089 0.000 1.382 133 H HN 0.667 nan 8.280 nan 0.000 0.535 134 H N 0.205 118.733 119.070 -0.905 0.000 2.529 134 H HA 0.195 4.751 4.556 0.000 0.000 0.277 134 H C 1.726 176.914 175.328 -0.234 0.000 0.999 134 H CA 0.424 56.120 56.048 -0.586 0.000 1.256 134 H CB 0.058 29.491 29.762 -0.549 0.000 1.402 134 H HN 0.264 nan 8.280 nan 0.000 0.566 135 K N -0.394 119.591 120.400 -0.692 0.000 2.361 135 K HA 0.093 4.413 4.320 0.000 0.000 0.196 135 K C -0.005 176.470 176.600 -0.208 0.000 1.039 135 K CA 0.305 56.332 56.287 -0.433 0.000 1.001 135 K CB 0.489 32.709 32.500 -0.466 0.000 0.795 135 K HN 0.001 nan 8.250 nan 0.000 0.495 136 K N 0.609 120.912 120.400 -0.162 0.000 2.565 136 K HA 0.181 4.501 4.320 0.000 0.000 0.249 136 K C -0.124 176.451 176.600 -0.043 0.000 0.958 136 K CA -0.267 55.969 56.287 -0.085 0.000 0.806 136 K CB 1.274 33.728 32.500 -0.076 0.000 1.194 136 K HN -0.264 nan 8.250 nan 0.000 0.434 137 K N 1.852 122.238 120.400 -0.024 0.000 2.152 137 K HA -0.186 4.134 4.320 0.000 0.000 0.206 137 K C 1.290 177.894 176.600 0.008 0.000 1.048 137 K CA 1.683 57.971 56.287 0.001 0.000 0.933 137 K CB 0.044 32.545 32.500 0.002 0.000 0.721 137 K HN 0.540 nan 8.250 nan 0.000 0.447 138 R N 0.552 121.050 120.500 -0.003 0.000 2.316 138 R HA 0.016 4.356 4.340 0.000 0.000 0.202 138 R C 0.175 176.477 176.300 0.003 0.000 1.029 138 R CA 0.418 56.517 56.100 -0.001 0.000 1.018 138 R CB -0.088 30.207 30.300 -0.009 0.000 0.888 138 R HN -0.161 nan 8.270 nan 0.000 0.471 139 V N 2.761 122.679 119.914 0.007 0.000 2.333 139 V HA 0.178 4.298 4.120 0.000 0.000 0.274 139 V C 0.280 176.414 176.094 0.066 0.000 1.028 139 V CA -0.670 61.642 62.300 0.020 0.000 0.851 139 V CB 1.180 33.006 31.823 0.005 0.000 1.000 139 V HN 0.452 nan 8.190 nan 0.000 0.456 140 S N 3.084 118.817 115.700 0.055 0.000 2.645 140 S HA 0.160 4.630 4.470 0.000 0.000 0.266 140 S C 1.244 175.889 174.600 0.075 0.000 1.258 140 S CA 0.243 58.484 58.200 0.068 0.000 0.990 140 S CB 1.361 64.582 63.200 0.035 0.000 0.967 140 S HN 0.607 nan 8.310 nan 0.000 0.556 141 T N 1.074 115.640 114.554 0.020 0.000 2.915 141 T HA 0.011 4.361 4.350 0.000 0.000 0.269 141 T C 1.075 175.752 174.700 -0.038 0.000 1.071 141 T CA 1.207 63.229 62.100 -0.131 0.000 1.132 141 T CB -0.616 68.136 68.868 -0.193 0.000 0.878 141 T HN 0.767 nan 8.240 nan 0.000 0.479 142 S N 1.427 117.136 115.700 0.014 0.000 2.593 142 S HA -0.054 4.416 4.470 0.000 0.000 0.300 142 S C -0.197 174.462 174.600 0.099 0.000 1.267 142 S CA -0.530 57.706 58.200 0.059 0.000 1.065 142 S CB -0.070 63.154 63.200 0.039 0.000 0.807 142 S HN 0.495 nan 8.310 nan 0.000 0.499 143 W N 6.528 127.817 121.300 -0.019 0.000 2.216 143 W HA 0.306 4.966 4.660 0.000 0.000 0.326 143 W C -0.402 176.113 176.519 -0.007 0.000 1.319 143 W CA -0.500 56.840 57.345 -0.008 0.000 1.213 143 W CB 0.422 29.870 29.460 -0.019 0.000 1.171 143 W HN 0.582 nan 8.180 nan 0.000 0.557 144 R N 5.159 125.076 120.500 -0.972 0.000 2.574 144 R HA 0.141 4.481 4.340 0.000 0.000 0.288 144 R C -0.483 175.128 176.300 -1.147 0.000 1.004 144 R CA -1.094 54.555 56.100 -0.752 0.000 0.895 144 R CB 1.954 32.023 30.300 -0.386 0.000 1.191 144 R HN 0.560 nan 8.270 nan 0.000 0.444 145 K N 4.575 124.593 120.400 -0.637 0.000 2.472 145 K HA 0.051 4.371 4.320 0.000 0.000 0.280 145 K C -1.846 174.569 176.600 -0.308 0.000 1.028 145 K CA -0.770 55.318 56.287 -0.333 0.000 1.045 145 K CB 0.425 32.910 32.500 -0.026 0.000 0.902 145 K HN 0.226 nan 8.250 nan 0.000 0.478 146 P HA 0.032 nan 4.420 nan 0.000 0.271 146 P C -0.713 176.547 177.300 -0.067 0.000 1.233 146 P CA 0.048 63.056 63.100 -0.154 0.000 0.764 146 P CB 0.821 32.477 31.700 -0.073 0.000 0.825 147 R N 2.037 122.497 120.500 -0.066 0.000 2.335 147 R HA 0.153 4.493 4.340 0.000 0.000 0.210 147 R C 1.296 177.583 176.300 -0.021 0.000 0.892 147 R CA -0.150 55.929 56.100 -0.035 0.000 1.048 147 R CB 0.180 30.456 30.300 -0.040 0.000 1.067 147 R HN 0.513 nan 8.270 nan 0.000 0.524 148 G N 1.667 110.452 108.800 -0.025 0.000 2.321 148 G HA2 -0.115 3.845 3.960 0.000 0.000 0.237 148 G HA3 -0.115 3.845 3.960 0.000 0.000 0.237 148 G C 0.756 175.654 174.900 -0.004 0.000 1.282 148 G CA -0.262 44.829 45.100 -0.015 0.000 0.886 148 G HN 0.102 nan 8.290 nan 0.000 0.528 149 Q N 1.290 121.089 119.800 -0.002 0.000 2.170 149 Q HA -0.048 4.292 4.340 0.000 0.000 0.203 149 Q C 2.376 178.381 176.000 0.007 0.000 0.976 149 Q CA 1.082 56.887 55.803 0.004 0.000 0.858 149 Q CB -0.031 28.709 28.738 0.002 0.000 0.907 149 Q HN 0.707 nan 8.270 nan 0.000 0.433 150 L N -0.019 121.207 121.223 0.005 0.000 2.640 150 L HA 0.182 4.522 4.340 0.000 0.000 0.230 150 L C 0.901 177.778 176.870 0.011 0.000 1.123 150 L CA -0.383 54.462 54.840 0.008 0.000 0.900 150 L CB 0.300 42.361 42.059 0.004 0.000 1.146 150 L HN -0.107 nan 8.230 nan 0.000 0.484 151 S N 0.928 116.633 115.700 0.009 0.000 2.702 151 S HA -0.080 4.390 4.470 0.000 0.000 0.314 151 S C 1.444 176.060 174.600 0.027 0.000 1.244 151 S CA -0.124 58.084 58.200 0.013 0.000 1.058 151 S CB 0.418 63.623 63.200 0.009 0.000 0.783 151 S HN 0.169 nan 8.310 nan 0.000 0.503 152 K N 4.142 124.561 120.400 0.031 0.000 2.097 152 K HA -0.107 4.213 4.320 0.000 0.000 0.205 152 K C 2.117 178.750 176.600 0.056 0.000 1.050 152 K CA 1.391 57.702 56.287 0.039 0.000 0.938 152 K CB -0.525 31.998 32.500 0.038 0.000 0.718 152 K HN 0.833 nan 8.250 nan 0.000 0.442 153 Q N 1.024 120.864 119.800 0.067 0.000 2.079 153 Q HA -0.121 4.219 4.340 0.000 0.000 0.200 153 Q C 2.296 178.360 176.000 0.106 0.000 0.974 153 Q CA 1.213 57.076 55.803 0.099 0.000 0.840 153 Q CB 0.042 28.853 28.738 0.121 0.000 0.898 153 Q HN 0.181 nan 8.270 nan 0.000 0.430 154 R N 0.211 120.759 120.500 0.079 0.000 2.096 154 R HA -0.118 4.222 4.340 0.000 0.000 0.235 154 R C 1.777 178.121 176.300 0.074 0.000 1.127 154 R CA 1.461 57.608 56.100 0.079 0.000 0.968 154 R CB -0.006 30.322 30.300 0.046 0.000 0.861 154 R HN 0.204 nan 8.270 nan 0.000 0.440 155 R N -0.595 119.941 120.500 0.059 0.000 2.323 155 R HA 0.057 4.397 4.340 0.000 0.000 0.198 155 R C 0.680 177.016 176.300 0.059 0.000 0.988 155 R CA 0.550 56.681 56.100 0.052 0.000 1.041 155 R CB 0.237 30.560 30.300 0.039 0.000 0.926 155 R HN 0.490 nan 8.270 nan 0.000 0.476 156 G N 1.956 110.801 108.800 0.075 0.000 2.272 156 G HA2 -0.269 3.691 3.960 0.000 0.000 0.280 156 G HA3 -0.269 3.691 3.960 0.000 0.000 0.280 156 G C 0.036 174.974 174.900 0.064 0.000 1.067 156 G CA -0.219 44.930 45.100 0.081 0.000 0.902 156 G HN 0.261 nan 8.290 nan 0.000 0.500 157 I N 0.153 120.758 120.570 0.057 0.000 2.441 157 I HA 0.154 4.324 4.170 0.000 0.000 0.287 157 I C 1.194 177.338 176.117 0.044 0.000 1.049 157 I CA -0.445 60.882 61.300 0.045 0.000 1.381 157 I CB 1.076 39.099 38.000 0.039 0.000 1.409 157 I HN 0.174 nan 8.210 nan 0.000 0.523 158 K N 5.394 125.815 120.400 0.036 0.000 2.430 158 K HA 0.126 4.446 4.320 0.000 0.000 0.280 158 K C 0.823 177.437 176.600 0.024 0.000 1.063 158 K CA 1.033 57.338 56.287 0.030 0.000 1.071 158 K CB 0.054 32.567 32.500 0.023 0.000 0.899 158 K HN 0.967 nan 8.250 nan 0.000 0.473 159 G N 4.162 112.975 108.800 0.022 0.000 2.284 159 G HA2 -0.158 3.802 3.960 0.000 0.000 0.201 159 G HA3 -0.158 3.802 3.960 0.000 0.000 0.201 159 G C 0.456 175.369 174.900 0.021 0.000 0.998 159 G CA -0.408 44.700 45.100 0.013 0.000 0.651 159 G HN 0.561 nan 8.290 nan 0.000 0.489 160 K N 1.600 122.024 120.400 0.040 0.000 2.476 160 K HA 0.467 4.787 4.320 0.000 0.000 0.196 160 K C 1.200 177.847 176.600 0.079 0.000 1.025 160 K CA 0.715 57.039 56.287 0.062 0.000 1.138 160 K CB -0.054 32.489 32.500 0.070 0.000 0.860 160 K HN 1.706 nan 8.250 nan 0.000 0.515 161 G N 1.603 110.431 108.800 0.047 0.000 2.716 161 G HA2 -0.180 3.780 3.960 0.000 0.000 0.686 161 G HA3 -0.180 3.780 3.960 0.000 0.000 0.686 161 G C -1.040 173.889 174.900 0.049 0.000 1.337 161 G CA -0.845 44.273 45.100 0.030 0.000 0.829 161 G HN 0.188 nan 8.290 nan 0.000 0.599 162 D N 0.059 120.425 120.400 -0.057 0.000 2.341 162 D HA 0.493 5.133 4.640 0.000 0.000 0.245 162 D C 0.481 176.825 176.300 0.073 0.000 1.106 162 D CA 0.608 54.590 54.000 -0.030 0.000 0.905 162 D CB 1.580 42.233 40.800 -0.245 0.000 1.202 162 D HN 0.423 nan 8.370 nan 0.000 0.426 163 T N 0.795 115.460 114.554 0.185 0.000 2.794 163 T HA 0.218 4.568 4.350 0.000 0.000 0.280 163 T C 0.025 174.738 174.700 0.021 0.000 0.987 163 T CA -0.690 61.543 62.100 0.222 0.000 0.993 163 T CB 0.843 69.906 68.868 0.325 0.000 0.939 163 T HN 0.031 nan 8.240 nan 0.000 0.449 164 V N 6.044 125.686 119.914 -0.454 0.000 2.583 164 V HA 0.084 4.204 4.120 0.000 0.000 0.302 164 V C 0.583 176.584 176.094 -0.156 0.000 1.033 164 V CA 0.906 62.795 62.300 -0.685 0.000 1.194 164 V CB -0.302 30.967 31.823 -0.924 0.000 0.879 164 V HN 0.853 nan 8.190 nan 0.000 0.482 165 E N 2.602 122.807 120.200 0.009 0.000 2.383 165 E HA 0.591 4.941 4.350 0.000 0.000 0.275 165 E C 0.651 177.323 176.600 0.120 0.000 0.918 165 E CA -0.344 56.139 56.400 0.137 0.000 0.764 165 E CB 1.977 31.829 29.700 0.253 0.000 1.252 165 E HN 0.537 nan 8.360 nan 0.000 0.449 166 A N 1.471 124.323 122.820 0.054 0.000 2.019 166 A HA -0.095 4.225 4.320 0.000 0.000 0.219 166 A C 1.871 179.474 177.584 0.030 0.000 1.164 166 A CA 1.848 53.901 52.037 0.027 0.000 0.644 166 A CB -0.825 18.180 19.000 0.009 0.000 0.805 166 A HN 0.715 nan 8.150 nan 0.000 0.449 167 G N -1.790 107.016 108.800 0.010 0.000 2.527 167 G HA2 -0.128 3.832 3.960 0.000 0.000 0.219 167 G HA3 -0.128 3.832 3.960 0.000 0.000 0.219 167 G C 1.055 175.858 174.900 -0.161 0.000 1.117 167 G CA 0.793 45.835 45.100 -0.096 0.000 0.759 167 G HN 0.494 nan 8.290 nan 0.000 0.556 168 F N 0.500 120.448 119.950 -0.003 0.000 2.789 168 F HA 0.307 4.834 4.527 0.000 0.000 0.300 168 F C 1.524 177.325 175.800 0.001 0.000 1.132 168 F CA -0.358 57.660 58.000 0.030 0.000 1.404 168 F CB 0.217 39.278 39.000 0.100 0.000 1.114 168 F HN -0.183 nan 8.300 nan 0.000 0.584 169 R N 1.547 122.113 120.500 0.111 0.000 2.619 169 R HA -0.007 4.333 4.340 0.000 0.000 0.268 169 R C 0.670 176.997 176.300 0.046 0.000 0.990 169 R CA 0.204 56.336 56.100 0.054 0.000 1.092 169 R CB 0.112 30.424 30.300 0.019 0.000 0.935 169 R HN 0.197 nan 8.270 nan 0.000 0.415 170 S N 3.081 118.806 115.700 0.041 0.000 2.614 170 S HA 0.382 4.852 4.470 0.000 0.000 0.265 170 S C -2.329 172.284 174.600 0.020 0.000 1.303 170 S CA -1.385 56.836 58.200 0.035 0.000 1.000 170 S CB 0.727 63.949 63.200 0.036 0.000 0.935 170 S HN 0.300 nan 8.310 nan 0.000 0.551 171 P HA 0.164 nan 4.420 nan 0.000 0.264 171 P C 0.751 178.057 177.300 0.011 0.000 1.193 171 P CA 0.010 63.116 63.100 0.010 0.000 0.763 171 P CB 0.128 31.834 31.700 0.010 0.000 0.810 172 T N 2.608 117.166 114.554 0.007 0.000 2.721 172 T HA -0.253 4.097 4.350 0.000 0.000 0.268 172 T C 1.736 176.442 174.700 0.010 0.000 1.038 172 T CA 2.118 64.223 62.100 0.008 0.000 1.145 172 T CB -0.508 68.363 68.868 0.005 0.000 0.858 172 T HN 0.487 nan 8.240 nan 0.000 0.459 173 A N 0.160 122.984 122.820 0.008 0.000 2.015 173 A HA 0.034 4.354 4.320 0.000 0.000 0.219 173 A C 2.156 179.746 177.584 0.010 0.000 1.163 173 A CA 1.340 53.381 52.037 0.007 0.000 0.646 173 A CB -0.131 18.870 19.000 0.003 0.000 0.806 173 A HN 0.444 nan 8.150 nan 0.000 0.448 174 V N -1.489 118.433 119.914 0.014 0.000 3.502 174 V HA 0.171 4.291 4.120 0.000 0.000 0.288 174 V C 0.948 177.058 176.094 0.027 0.000 1.461 174 V CA -0.261 62.050 62.300 0.019 0.000 1.029 174 V CB -0.533 31.300 31.823 0.016 0.000 0.843 174 V HN 0.523 nan 8.190 nan 0.000 0.438 175 R N 1.797 122.312 120.500 0.024 0.000 2.501 175 R HA 0.209 4.549 4.340 0.000 0.000 0.319 175 R C 1.332 177.650 176.300 0.031 0.000 0.913 175 R CA 1.477 57.592 56.100 0.026 0.000 1.104 175 R CB -0.332 29.980 30.300 0.020 0.000 0.901 175 R HN 0.601 nan 8.270 nan 0.000 0.407 176 G N 3.267 112.088 108.800 0.035 0.000 2.213 176 G HA2 -0.258 3.702 3.960 0.000 0.000 0.226 176 G HA3 -0.258 3.702 3.960 0.000 0.000 0.226 176 G C -0.125 174.813 174.900 0.063 0.000 0.992 176 G CA -0.017 45.108 45.100 0.043 0.000 0.632 176 G HN 0.572 nan 8.290 nan 0.000 0.511 177 K N 1.178 121.617 120.400 0.066 0.000 2.326 177 K HA 0.276 4.596 4.320 0.000 0.000 0.275 177 K C 0.691 177.364 176.600 0.121 0.000 1.018 177 K CA -0.612 55.735 56.287 0.100 0.000 0.962 177 K CB 0.522 33.069 32.500 0.078 0.000 0.953 177 K HN 0.432 nan 8.250 nan 0.000 0.475 178 H N 4.460 123.580 119.070 0.083 0.000 2.836 178 H HA 0.000 4.556 4.556 0.000 0.000 0.368 178 H C -1.652 173.723 175.328 0.079 0.000 1.164 178 H CA -1.010 55.090 56.048 0.086 0.000 1.425 178 H CB 1.052 30.886 29.762 0.119 0.000 1.414 178 H HN 0.415 nan 8.280 nan 0.000 0.614 179 P HA -0.130 nan 4.420 nan 0.000 0.230 179 P C 1.252 178.554 177.300 0.004 0.000 1.158 179 P CA 1.277 64.269 63.100 -0.180 0.000 0.769 179 P CB 0.059 31.624 31.700 -0.225 0.000 0.807 180 S N -1.224 114.652 115.700 0.293 0.000 2.453 180 S HA 0.145 4.615 4.470 0.000 0.000 0.231 180 S C 1.795 176.451 174.600 0.094 0.000 1.005 180 S CA 1.157 59.531 58.200 0.290 0.000 0.949 180 S CB -1.044 62.469 63.200 0.523 0.000 0.774 180 S HN 0.311 nan 8.310 nan 0.000 0.510 181 G N -0.149 108.718 108.800 0.111 0.000 2.284 181 G HA2 -0.150 3.810 3.960 0.000 0.000 0.201 181 G HA3 -0.150 3.810 3.960 0.000 0.000 0.201 181 G C 0.015 174.898 174.900 -0.029 0.000 0.998 181 G CA -0.299 44.783 45.100 -0.029 0.000 0.651 181 G HN 0.460 nan 8.290 nan 0.000 0.489 182 F N 1.822 121.817 119.950 0.075 0.000 2.490 182 F HA 0.493 5.020 4.527 0.000 0.000 0.336 182 F C 1.008 176.837 175.800 0.048 0.000 1.178 182 F CA 0.125 58.146 58.000 0.035 0.000 1.301 182 F CB 0.557 39.548 39.000 -0.014 0.000 1.175 182 F HN -0.112 nan 8.300 nan 0.000 0.593 183 E N 1.616 121.982 120.200 0.276 0.000 2.175 183 E HA 0.186 4.536 4.350 0.000 0.000 0.278 183 E C -0.715 175.959 176.600 0.124 0.000 0.969 183 E CA -0.443 56.050 56.400 0.155 0.000 0.796 183 E CB 1.386 31.149 29.700 0.105 0.000 1.104 183 E HN 0.552 nan 8.360 nan 0.000 0.395 184 E N 1.131 121.382 120.200 0.085 0.000 2.301 184 E HA 0.329 4.679 4.350 0.000 0.000 0.275 184 E C -0.635 175.965 176.600 -0.000 0.000 1.030 184 E CA -0.533 55.880 56.400 0.023 0.000 0.852 184 E CB 1.706 31.425 29.700 0.032 0.000 1.060 184 E HN 0.080 nan 8.360 nan 0.000 0.401 185 V N 3.263 123.154 119.914 -0.039 0.000 2.483 185 V HA 0.231 4.351 4.120 0.000 0.000 0.297 185 V C -0.144 175.904 176.094 -0.077 0.000 1.027 185 V CA -0.831 61.443 62.300 -0.043 0.000 0.855 185 V CB 1.537 33.334 31.823 -0.043 0.000 0.995 185 V HN 0.548 nan 8.190 nan 0.000 0.424 186 R N 3.491 123.944 120.500 -0.078 0.000 2.370 186 R HA 0.480 4.820 4.340 0.000 0.000 0.309 186 R C -0.928 175.227 176.300 -0.241 0.000 1.059 186 R CA 0.259 56.269 56.100 -0.151 0.000 0.981 186 R CB 0.984 31.224 30.300 -0.100 0.000 0.972 186 R HN 0.522 nan 8.270 nan 0.000 0.437 187 V N 5.908 125.626 119.914 -0.328 0.000 2.588 187 V HA 0.336 4.456 4.120 0.000 0.000 0.304 187 V C -0.244 175.600 176.094 -0.417 0.000 1.042 187 V CA -0.376 61.747 62.300 -0.295 0.000 0.877 187 V CB 1.755 33.490 31.823 -0.148 0.000 0.996 187 V HN 0.992 nan 8.190 nan 0.000 0.425 188 H N 5.618 124.681 119.070 -0.011 0.000 2.885 188 H HA 0.302 4.858 4.556 0.000 0.000 0.260 188 H C 0.468 175.790 175.328 -0.010 0.000 0.985 188 H CA 0.606 56.649 56.048 -0.009 0.000 1.210 188 H CB 0.727 30.485 29.762 -0.006 0.000 1.466 188 H HN 0.824 nan 8.280 nan 0.000 0.493 189 N N -1.094 117.653 118.700 0.078 0.000 3.277 189 N HA 0.063 4.803 4.740 0.000 0.000 0.278 189 N C 0.368 175.885 175.510 0.013 0.000 1.544 189 N CA -0.508 52.567 53.050 0.042 0.000 0.869 189 N CB 1.762 40.279 38.487 0.050 0.000 1.584 189 N HN -0.271 nan 8.380 nan 0.000 0.564 190 V N 0.655 120.573 119.914 0.007 0.000 2.358 190 V HA -0.183 3.937 4.120 0.000 0.000 0.246 190 V C 1.496 177.589 176.094 -0.002 0.000 1.047 190 V CA 1.758 64.056 62.300 -0.004 0.000 1.035 190 V CB -0.742 31.079 31.823 -0.004 0.000 0.658 190 V HN 0.650 nan 8.190 nan 0.000 0.452 191 D N 0.011 120.415 120.400 0.007 0.000 2.350 191 D HA -0.143 4.498 4.640 0.000 0.000 0.216 191 D C 1.407 177.713 176.300 0.010 0.000 0.968 191 D CA 0.895 54.899 54.000 0.008 0.000 0.894 191 D CB -0.094 40.712 40.800 0.011 0.000 0.909 191 D HN 0.450 nan 8.370 nan 0.000 0.520 192 D N 0.241 120.648 120.400 0.012 0.000 2.347 192 D HA 0.014 4.654 4.640 0.000 0.000 0.215 192 D C 2.129 178.422 176.300 -0.011 0.000 0.976 192 D CA 0.082 54.087 54.000 0.009 0.000 0.884 192 D CB 0.241 41.048 40.800 0.013 0.000 0.915 192 D HN 0.283 nan 8.370 nan 0.000 0.526 193 L N 0.351 121.564 121.223 -0.017 0.000 2.478 193 L HA 0.054 4.394 4.340 0.000 0.000 0.223 193 L C 1.043 177.903 176.870 -0.017 0.000 1.140 193 L CA 0.311 55.136 54.840 -0.025 0.000 0.842 193 L CB -0.013 42.029 42.059 -0.029 0.000 0.953 193 L HN -0.143 nan 8.230 nan 0.000 0.452 194 E N 0.499 120.694 120.200 -0.008 0.000 2.166 194 E HA 0.247 4.597 4.350 0.000 0.000 0.279 194 E C 0.753 177.352 176.600 -0.001 0.000 1.095 194 E CA 0.570 56.967 56.400 -0.004 0.000 0.888 194 E CB 0.365 30.064 29.700 -0.001 0.000 1.041 194 E HN 0.303 nan 8.360 nan 0.000 0.414 195 G N 2.739 111.538 108.800 -0.001 0.000 2.192 195 G HA2 -0.221 3.739 3.960 0.000 0.000 0.193 195 G HA3 -0.221 3.739 3.960 0.000 0.000 0.193 195 G C 0.015 174.917 174.900 0.003 0.000 0.999 195 G CA -0.128 44.973 45.100 0.002 0.000 0.659 195 G HN 0.477 nan 8.290 nan 0.000 0.503 196 V N 1.877 121.790 119.914 -0.003 0.000 2.461 196 V HA 0.467 4.587 4.120 0.000 0.000 0.275 196 V C 0.059 176.156 176.094 0.004 0.000 1.047 196 V CA -0.432 61.866 62.300 -0.004 0.000 0.955 196 V CB 1.742 33.552 31.823 -0.022 0.000 0.988 196 V HN 0.331 nan 8.190 nan 0.000 0.471 197 D N 4.151 124.563 120.400 0.020 0.000 2.380 197 D HA 0.218 4.858 4.640 0.000 0.000 0.230 197 D C 1.214 177.547 176.300 0.056 0.000 1.154 197 D CA 0.024 54.045 54.000 0.035 0.000 0.859 197 D CB 1.627 42.452 40.800 0.042 0.000 1.045 197 D HN 0.614 nan 8.370 nan 0.000 0.495 198 G N 3.272 112.099 108.800 0.043 0.000 2.625 198 G HA2 -0.193 3.767 3.960 0.000 0.000 0.214 198 G HA3 -0.193 3.767 3.960 0.000 0.000 0.214 198 G C 0.985 175.984 174.900 0.166 0.000 1.132 198 G CA 0.153 45.288 45.100 0.058 0.000 0.782 198 G HN 0.480 nan 8.290 nan 0.000 0.538 199 D N -0.696 119.790 120.400 0.144 0.000 2.271 199 D HA 0.018 4.658 4.640 0.000 0.000 0.206 199 D C 1.996 178.390 176.300 0.157 0.000 0.967 199 D CA 0.817 54.902 54.000 0.142 0.000 0.867 199 D CB 0.350 41.186 40.800 0.059 0.000 0.960 199 D HN 0.205 nan 8.370 nan 0.000 0.509 200 T N -0.235 114.424 114.554 0.175 0.000 2.971 200 T HA 0.106 4.456 4.350 0.000 0.000 0.252 200 T C 0.105 174.999 174.700 0.322 0.000 1.022 200 T CA 0.072 62.259 62.100 0.145 0.000 0.980 200 T CB 0.876 69.786 68.868 0.069 0.000 1.044 200 T HN 0.022 nan 8.240 nan 0.000 0.501 201 E N 0.299 120.710 120.200 0.352 0.000 2.343 201 E HA 0.747 5.097 4.350 0.000 0.000 0.270 201 E C -1.094 175.455 176.600 -0.086 0.000 0.895 201 E CA -0.950 55.594 56.400 0.240 0.000 0.767 201 E CB 2.348 32.095 29.700 0.079 0.000 1.248 201 E HN 0.205 nan 8.360 nan 0.000 0.440 202 A N 1.232 123.851 122.820 -0.334 0.000 2.386 202 A HA 0.734 5.054 4.320 0.000 0.000 0.308 202 A C -1.181 176.219 177.584 -0.306 0.000 1.128 202 A CA -0.669 50.985 52.037 -0.638 0.000 0.789 202 A CB 1.784 20.187 19.000 -0.995 0.000 1.325 202 A HN 0.340 nan 8.150 nan 0.000 0.437 203 V N 0.351 120.100 119.914 -0.275 0.000 2.628 203 V HA 0.703 4.823 4.120 0.000 0.000 0.306 203 V C -0.299 175.696 176.094 -0.165 0.000 1.045 203 V CA -0.725 61.467 62.300 -0.179 0.000 0.905 203 V CB 1.703 33.439 31.823 -0.146 0.000 0.997 203 V HN 0.921 nan 8.190 nan 0.000 0.436 204 R N 5.676 126.095 120.500 -0.134 0.000 2.388 204 R HA 0.561 4.901 4.340 0.000 0.000 0.314 204 R C -0.991 175.236 176.300 -0.122 0.000 0.959 204 R CA -0.537 55.497 56.100 -0.111 0.000 0.851 204 R CB 1.032 31.284 30.300 -0.081 0.000 1.168 204 R HN 0.734 nan 8.270 nan 0.000 0.472 205 I N 4.321 124.829 120.570 -0.103 0.000 2.452 205 I HA 0.185 4.355 4.170 0.000 0.000 0.287 205 I C 0.978 177.045 176.117 -0.084 0.000 1.079 205 I CA -0.293 60.944 61.300 -0.104 0.000 1.387 205 I CB 1.322 39.283 38.000 -0.066 0.000 1.404 205 I HN 0.723 nan 8.210 nan 0.000 0.522 206 A N 4.785 127.533 122.820 -0.120 0.000 2.583 206 A HA 0.031 4.351 4.320 0.000 0.000 0.231 206 A C 1.463 179.054 177.584 0.013 0.000 1.065 206 A CA 0.463 52.479 52.037 -0.034 0.000 0.760 206 A CB 0.143 19.180 19.000 0.063 0.000 1.001 206 A HN 0.915 nan 8.150 nan 0.000 0.509 207 S N 1.016 116.733 115.700 0.029 0.000 2.406 207 S HA -0.134 4.336 4.470 0.000 0.000 0.228 207 S C 1.580 176.201 174.600 0.034 0.000 1.020 207 S CA 1.293 59.510 58.200 0.028 0.000 0.965 207 S CB -0.289 62.927 63.200 0.027 0.000 0.798 207 S HN 0.734 nan 8.310 nan 0.000 0.488 208 K N 1.142 121.572 120.400 0.049 0.000 2.026 208 K HA 0.043 4.363 4.320 0.000 0.000 0.208 208 K C 0.308 176.933 176.600 0.042 0.000 1.048 208 K CA 0.810 57.124 56.287 0.045 0.000 0.929 208 K CB -0.725 31.806 32.500 0.052 0.000 0.713 208 K HN 0.221 nan 8.250 nan 0.000 0.439 209 V N 2.374 122.320 119.914 0.054 0.000 2.742 209 V HA -0.120 4.000 4.120 0.000 0.000 0.302 209 V C 1.080 177.189 176.094 0.025 0.000 1.133 209 V CA 0.451 62.777 62.300 0.043 0.000 1.284 209 V CB -0.152 31.695 31.823 0.040 0.000 0.850 209 V HN 0.360 nan 8.190 nan 0.000 0.494 210 G N 3.493 112.306 108.800 0.021 0.000 2.599 210 G HA2 0.428 4.388 3.960 0.000 0.000 0.264 210 G HA3 0.428 4.388 3.960 0.000 0.000 0.264 210 G C 1.057 175.964 174.900 0.011 0.000 1.200 210 G CA -0.084 45.025 45.100 0.015 0.000 0.896 210 G HN 1.053 nan 8.290 nan 0.000 0.536 211 A N 0.170 122.996 122.820 0.010 0.000 1.908 211 A HA -0.111 4.209 4.320 0.000 0.000 0.218 211 A C 2.348 179.934 177.584 0.004 0.000 1.181 211 A CA 1.993 54.034 52.037 0.008 0.000 0.627 211 A CB -0.506 18.500 19.000 0.010 0.000 0.818 211 A HN 0.707 nan 8.150 nan 0.000 0.445 212 R N -0.117 120.386 120.500 0.005 0.000 2.088 212 R HA -0.196 4.144 4.340 0.000 0.000 0.232 212 R C 2.294 178.594 176.300 0.001 0.000 1.136 212 R CA 2.137 58.239 56.100 0.002 0.000 0.926 212 R CB -0.410 29.892 30.300 0.003 0.000 0.837 212 R HN 0.478 nan 8.270 nan 0.000 0.429 213 K N 0.142 120.545 120.400 0.004 0.000 2.211 213 K HA -0.149 4.171 4.320 0.000 0.000 0.204 213 K C 2.244 178.843 176.600 -0.001 0.000 1.047 213 K CA 1.312 57.601 56.287 0.003 0.000 0.935 213 K CB 0.024 32.530 32.500 0.010 0.000 0.728 213 K HN 0.200 nan 8.250 nan 0.000 0.452 214 R N 0.349 120.847 120.500 -0.002 0.000 2.075 214 R HA -0.129 4.211 4.340 0.000 0.000 0.232 214 R C 2.241 178.531 176.300 -0.017 0.000 1.126 214 R CA 1.617 57.711 56.100 -0.010 0.000 0.963 214 R CB -0.134 30.162 30.300 -0.007 0.000 0.858 214 R HN 0.357 nan 8.270 nan 0.000 0.435 215 E N 0.746 120.938 120.200 -0.013 0.000 2.070 215 E HA -0.247 4.103 4.350 0.000 0.000 0.197 215 E C 1.989 178.577 176.600 -0.019 0.000 1.004 215 E CA 1.408 57.798 56.400 -0.017 0.000 0.805 215 E CB 0.130 29.823 29.700 -0.011 0.000 0.744 215 E HN 0.245 nan 8.360 nan 0.000 0.451 216 R N 0.153 120.645 120.500 -0.014 0.000 2.070 216 R HA -0.126 4.214 4.340 0.000 0.000 0.232 216 R C 2.628 178.915 176.300 -0.020 0.000 1.138 216 R CA 1.679 57.770 56.100 -0.015 0.000 0.936 216 R CB -0.542 29.753 30.300 -0.009 0.000 0.839 216 R HN 0.288 nan 8.270 nan 0.000 0.429 217 I N 1.158 121.716 120.570 -0.021 0.000 2.145 217 I HA -0.340 3.830 4.170 0.000 0.000 0.244 217 I C 2.303 178.397 176.117 -0.039 0.000 1.075 217 I CA 1.614 62.897 61.300 -0.028 0.000 1.332 217 I CB -0.372 37.610 38.000 -0.030 0.000 1.033 217 I HN 0.311 nan 8.210 nan 0.000 0.410 218 E N 0.507 120.681 120.200 -0.042 0.000 2.058 218 E HA -0.281 4.069 4.350 0.000 0.000 0.194 218 E C 2.056 178.625 176.600 -0.051 0.000 0.997 218 E CA 1.746 58.114 56.400 -0.054 0.000 0.801 218 E CB -0.137 29.529 29.700 -0.056 0.000 0.746 218 E HN 0.663 nan 8.360 nan 0.000 0.450 219 E N 0.808 120.984 120.200 -0.040 0.000 2.150 219 E HA -0.216 4.134 4.350 0.000 0.000 0.193 219 E C 1.831 178.411 176.600 -0.033 0.000 0.985 219 E CA 1.140 57.518 56.400 -0.036 0.000 0.814 219 E CB -0.056 29.627 29.700 -0.028 0.000 0.752 219 E HN 0.061 nan 8.360 nan 0.000 0.466 220 E N 0.516 120.698 120.200 -0.031 0.000 2.427 220 E HA 0.035 4.385 4.350 0.000 0.000 0.196 220 E C 1.624 178.203 176.600 -0.034 0.000 1.028 220 E CA 0.915 57.299 56.400 -0.028 0.000 0.864 220 E CB 0.092 29.778 29.700 -0.023 0.000 0.813 220 E HN 0.418 nan 8.360 nan 0.000 0.514 221 A N -0.060 122.733 122.820 -0.044 0.000 1.997 221 A HA 0.024 4.344 4.320 0.000 0.000 0.212 221 A C 2.018 179.569 177.584 -0.055 0.000 1.178 221 A CA 0.763 52.767 52.037 -0.055 0.000 0.698 221 A CB -0.228 18.729 19.000 -0.072 0.000 0.842 221 A HN 0.285 nan 8.150 nan 0.000 0.458 222 E N 0.385 120.554 120.200 -0.053 0.000 2.017 222 E HA -0.218 4.132 4.350 0.000 0.000 0.193 222 E C 1.175 177.754 176.600 -0.035 0.000 0.997 222 E CA 1.354 57.725 56.400 -0.049 0.000 0.804 222 E CB -0.143 29.528 29.700 -0.048 0.000 0.757 222 E HN 0.510 nan 8.360 nan 0.000 0.448 223 D N 0.030 120.412 120.400 -0.030 0.000 2.158 223 D HA -0.174 4.466 4.640 0.000 0.000 0.197 223 D C 1.577 177.865 176.300 -0.019 0.000 0.995 223 D CA 1.281 55.268 54.000 -0.022 0.000 0.846 223 D CB -0.094 40.694 40.800 -0.019 0.000 0.941 223 D HN 0.257 nan 8.370 nan 0.000 0.456 224 A N -0.013 122.793 122.820 -0.023 0.000 2.235 224 A HA 0.302 4.622 4.320 0.000 0.000 0.208 224 A C 1.732 179.306 177.584 -0.018 0.000 1.172 224 A CA 1.134 53.160 52.037 -0.019 0.000 0.786 224 A CB -0.302 18.684 19.000 -0.023 0.000 0.804 224 A HN 0.272 nan 8.150 nan 0.000 0.479 225 G N -0.915 107.873 108.800 -0.021 0.000 2.160 225 G HA2 -0.236 3.724 3.960 0.000 0.000 0.251 225 G HA3 -0.236 3.724 3.960 0.000 0.000 0.251 225 G C 0.035 174.921 174.900 -0.024 0.000 1.008 225 G CA 0.452 45.544 45.100 -0.014 0.000 0.724 225 G HN 0.520 nan 8.290 nan 0.000 0.514 226 I N -0.008 120.530 120.570 -0.053 0.000 2.437 226 I HA 0.440 4.610 4.170 0.000 0.000 0.298 226 I C 0.848 176.877 176.117 -0.146 0.000 0.984 226 I CA -1.026 60.215 61.300 -0.099 0.000 1.214 226 I CB 1.529 39.470 38.000 -0.099 0.000 1.365 226 I HN 0.163 nan 8.210 nan 0.000 0.469 227 R N 4.791 125.141 120.500 -0.250 0.000 2.404 227 R HA 0.566 4.906 4.340 0.000 0.000 0.291 227 R C -1.441 174.687 176.300 -0.286 0.000 1.025 227 R CA -0.437 55.498 56.100 -0.276 0.000 0.991 227 R CB 1.389 31.452 30.300 -0.395 0.000 1.053 227 R HN 0.464 nan 8.270 nan 0.000 0.479 228 V N 7.036 126.823 119.914 -0.211 0.000 2.334 228 V HA 0.125 4.245 4.120 0.000 0.000 0.281 228 V C 1.291 177.280 176.094 -0.175 0.000 1.016 228 V CA -0.455 61.736 62.300 -0.183 0.000 0.832 228 V CB 1.429 33.172 31.823 -0.132 0.000 0.999 228 V HN 0.877 nan 8.190 nan 0.000 0.439 229 L N 3.393 124.495 121.223 -0.203 0.000 2.127 229 L HA -0.079 4.261 4.340 0.000 0.000 0.211 229 L C 1.150 177.978 176.870 -0.069 0.000 1.089 229 L CA 1.166 55.899 54.840 -0.178 0.000 0.757 229 L CB -0.188 41.734 42.059 -0.228 0.000 0.899 229 L HN 0.881 nan 8.230 nan 0.000 0.434 230 N N -0.289 118.379 118.700 -0.053 0.000 2.904 230 N HA 0.267 5.007 4.740 0.000 0.000 0.257 230 N C -2.786 172.720 175.510 -0.005 0.000 1.363 230 N CA -1.571 51.480 53.050 0.002 0.000 0.856 230 N CB 0.330 38.820 38.487 0.005 0.000 1.166 230 N HN 0.030 nan 8.380 nan 0.000 0.499 231 P HA 0.232 nan 4.420 nan 0.000 0.278 231 P C -0.404 176.868 177.300 -0.047 0.000 1.258 231 P CA -0.061 62.989 63.100 -0.084 0.000 0.811 231 P CB 1.120 32.705 31.700 -0.191 0.000 1.063 232 T N 1.664 116.168 114.554 -0.082 0.000 2.856 232 T HA 0.287 4.637 4.350 0.000 0.000 0.292 232 T C -0.489 174.146 174.700 -0.109 0.000 0.980 232 T CA 0.320 62.415 62.100 -0.008 0.000 1.091 232 T CB -0.146 68.716 68.868 -0.010 0.000 0.936 232 T HN 0.172 nan 8.240 nan 0.000 0.503 233 Y N 1.934 122.229 120.300 -0.007 0.000 2.335 233 Y HA 0.506 5.056 4.550 0.000 0.000 0.339 233 Y C 0.195 176.093 175.900 -0.004 0.000 0.987 233 Y CA -0.704 57.393 58.100 -0.005 0.000 1.140 233 Y CB 0.908 39.366 38.460 -0.003 0.000 1.173 233 Y HN 0.293 nan 8.280 nan 0.000 0.486 234 V N 2.896 122.851 119.914 0.067 0.000 2.815 234 V HA 0.387 4.507 4.120 0.000 0.000 0.314 234 V C -0.802 175.324 176.094 0.052 0.000 1.064 234 V CA -1.403 60.925 62.300 0.047 0.000 0.952 234 V CB 2.009 33.836 31.823 0.007 0.000 1.020 234 V HN 0.583 nan 8.190 nan 0.000 0.439 235 E N 2.245 122.470 120.200 0.042 0.000 2.129 235 E HA 0.509 4.859 4.350 0.000 0.000 0.283 235 E C -0.499 176.115 176.600 0.022 0.000 1.080 235 E CA -0.092 56.330 56.400 0.036 0.000 0.867 235 E CB 0.874 30.591 29.700 0.028 0.000 1.056 235 E HN 0.333 nan 8.360 nan 0.000 0.404 236 V N 0.000 119.927 119.914 0.021 0.000 2.409 236 V HA 0.000 4.120 4.120 0.000 0.000 0.244 236 V CA 0.000 62.307 62.300 0.012 0.000 1.235 236 V CB 0.000 31.826 31.823 0.005 0.000 1.184 236 V HN 0.000 nan 8.190 nan 0.000 0.556