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 3cc7_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 62.109 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 1.593 121.807 120.200 0.024 0.000 2.336 96 E HA 0.728 5.078 4.350 0.000 0.000 0.267 96 E C -1.265 175.364 176.600 0.048 0.000 0.906 96 E CA -1.050 55.369 56.400 0.032 0.000 0.781 96 E CB 1.820 31.538 29.700 0.030 0.000 1.261 96 E HN 0.233 nan 8.360 nan 0.000 0.436 97 L N 1.838 123.102 121.223 0.068 0.000 2.305 97 L HA 0.306 4.646 4.340 0.000 0.000 0.281 97 L C -0.020 176.945 176.870 0.158 0.000 1.085 97 L CA -0.193 54.718 54.840 0.119 0.000 0.813 97 L CB 0.921 43.062 42.059 0.137 0.000 1.157 97 L HN 0.542 nan 8.230 nan 0.000 0.436 98 Q N 2.096 121.973 119.800 0.130 0.000 2.372 98 Q HA 0.615 4.955 4.340 0.000 0.000 0.273 98 Q C -0.898 175.019 176.000 -0.138 0.000 1.078 98 Q CA -0.844 54.987 55.803 0.047 0.000 0.806 98 Q CB 2.746 31.487 28.738 0.004 0.000 1.332 98 Q HN 0.744 nan 8.270 nan 0.000 0.435 99 A N 2.341 124.936 122.820 -0.374 0.000 2.354 99 A HA 0.420 4.740 4.320 0.000 0.000 0.269 99 A C -0.189 177.183 177.584 -0.352 0.000 1.109 99 A CA -0.328 51.255 52.037 -0.756 0.000 0.800 99 A CB 0.419 18.865 19.000 -0.925 0.000 1.045 99 A HN 0.670 nan 8.150 nan 0.000 0.489 100 R N 0.928 121.246 120.500 -0.304 0.000 2.641 100 R HA 0.478 4.818 4.340 0.000 0.000 0.269 100 R C 0.936 177.146 176.300 -0.150 0.000 1.074 100 R CA 0.944 56.941 56.100 -0.171 0.000 1.133 100 R CB 0.412 30.634 30.300 -0.130 0.000 1.029 100 R HN 1.553 nan 8.270 nan 0.000 0.488 101 G N 0.937 109.674 108.800 -0.104 0.000 2.782 101 G HA2 -0.267 3.693 3.960 0.000 0.000 0.228 101 G HA3 -0.267 3.693 3.960 0.000 0.000 0.228 101 G C -0.277 174.577 174.900 -0.077 0.000 1.372 101 G CA -0.815 44.232 45.100 -0.088 0.000 0.862 101 G HN 0.515 nan 8.290 nan 0.000 0.547 102 L N 1.195 122.380 121.223 -0.065 0.000 2.437 102 L HA 0.215 4.555 4.340 0.000 0.000 0.243 102 L C 2.122 178.971 176.870 -0.035 0.000 1.346 102 L CA 0.186 55.001 54.840 -0.041 0.000 1.233 102 L CB -0.556 41.486 42.059 -0.028 0.000 1.436 102 L HN 0.682 nan 8.230 nan 0.000 0.416 103 T N -0.302 114.228 114.554 -0.040 0.000 2.788 103 T HA -0.121 4.229 4.350 0.000 0.000 0.268 103 T C 1.595 176.308 174.700 0.021 0.000 1.044 103 T CA 1.365 63.452 62.100 -0.022 0.000 1.139 103 T CB 0.017 68.865 68.868 -0.033 0.000 0.867 103 T HN 0.461 nan 8.240 nan 0.000 0.454 104 E N 0.978 121.193 120.200 0.025 0.000 2.502 104 E HA 0.111 4.461 4.350 0.000 0.000 0.194 104 E C 0.746 177.385 176.600 0.063 0.000 1.062 104 E CA 0.060 56.485 56.400 0.041 0.000 0.867 104 E CB -0.053 29.662 29.700 0.026 0.000 0.888 104 E HN 0.468 nan 8.360 nan 0.000 0.510 105 K N 1.296 121.748 120.400 0.087 0.000 2.489 105 K HA 0.039 4.359 4.320 0.000 0.000 0.278 105 K C -0.448 176.293 176.600 0.235 0.000 1.000 105 K CA 0.610 56.988 56.287 0.151 0.000 1.012 105 K CB 0.492 33.091 32.500 0.165 0.000 0.903 105 K HN -0.205 nan 8.250 nan 0.000 0.485 106 T N 5.996 120.610 114.554 0.101 0.000 2.876 106 T HA 0.418 4.768 4.350 0.000 0.000 0.289 106 T C -2.541 171.943 174.700 -0.361 0.000 1.014 106 T CA -1.314 60.702 62.100 -0.141 0.000 0.986 106 T CB 1.771 70.577 68.868 -0.104 0.000 1.021 106 T HN 0.570 nan 8.240 nan 0.000 0.458 107 P HA 0.339 nan 4.420 nan 0.000 0.276 107 P C -1.327 175.793 177.300 -0.301 0.000 1.244 107 P CA -0.583 62.086 63.100 -0.720 0.000 0.801 107 P CB 0.647 31.702 31.700 -1.075 0.000 1.006 108 D N 1.687 121.992 120.400 -0.159 0.000 2.467 108 D HA 0.339 4.979 4.640 0.000 0.000 0.220 108 D C -0.118 176.136 176.300 -0.077 0.000 1.103 108 D CA -0.264 53.681 54.000 -0.091 0.000 0.886 108 D CB -0.051 40.724 40.800 -0.043 0.000 1.025 108 D HN 0.188 nan 8.370 nan 0.000 0.514 109 L N 1.242 122.414 121.223 -0.085 0.000 2.343 109 L HA 0.401 4.741 4.340 0.000 0.000 0.275 109 L C 1.166 178.012 176.870 -0.041 0.000 1.056 109 L CA -1.060 53.743 54.840 -0.061 0.000 0.804 109 L CB 1.537 43.554 42.059 -0.071 0.000 1.203 109 L HN 0.416 nan 8.230 nan 0.000 0.440 110 S N -0.218 115.466 115.700 -0.027 0.000 2.606 110 S HA 0.020 4.490 4.470 0.000 0.000 0.257 110 S C 0.613 175.201 174.600 -0.020 0.000 1.327 110 S CA -0.497 57.691 58.200 -0.019 0.000 0.984 110 S CB 0.733 63.925 63.200 -0.012 0.000 0.941 110 S HN 0.624 nan 8.310 nan 0.000 0.576 111 D N 0.541 120.932 120.400 -0.016 0.000 2.144 111 D HA -0.085 4.555 4.640 0.000 0.000 0.199 111 D C 1.826 178.119 176.300 -0.013 0.000 0.984 111 D CA 1.588 55.579 54.000 -0.015 0.000 0.834 111 D CB -0.378 40.414 40.800 -0.012 0.000 0.955 111 D HN 0.784 nan 8.370 nan 0.000 0.465 112 E N 0.976 121.170 120.200 -0.010 0.000 2.047 112 E HA -0.145 4.205 4.350 0.000 0.000 0.191 112 E C 1.359 177.955 176.600 -0.007 0.000 0.987 112 E CA 1.247 57.643 56.400 -0.007 0.000 0.799 112 E CB -0.079 29.619 29.700 -0.005 0.000 0.752 112 E HN 0.053 nan 8.360 nan 0.000 0.449 113 D N -0.250 120.144 120.400 -0.010 0.000 2.144 113 D HA -0.100 4.540 4.640 0.000 0.000 0.199 113 D C 1.718 178.009 176.300 -0.015 0.000 0.984 113 D CA 1.549 55.544 54.000 -0.010 0.000 0.834 113 D CB -0.437 40.356 40.800 -0.013 0.000 0.955 113 D HN 0.317 nan 8.370 nan 0.000 0.465 114 A N 0.454 123.260 122.820 -0.022 0.000 1.930 114 A HA -0.171 4.149 4.320 0.000 0.000 0.217 114 A C 2.153 179.727 177.584 -0.016 0.000 1.175 114 A CA 1.372 53.392 52.037 -0.028 0.000 0.627 114 A CB -0.401 18.578 19.000 -0.034 0.000 0.815 114 A HN 0.106 nan 8.150 nan 0.000 0.443 115 R N -0.318 120.176 120.500 -0.010 0.000 2.066 115 R HA -0.018 4.322 4.340 0.000 0.000 0.232 115 R C 1.981 178.284 176.300 0.005 0.000 1.131 115 R CA 1.447 57.546 56.100 -0.002 0.000 0.955 115 R CB -0.376 29.922 30.300 -0.003 0.000 0.851 115 R HN 0.518 nan 8.270 nan 0.000 0.432 116 L N 0.861 122.087 121.223 0.004 0.000 2.083 116 L HA -0.189 4.151 4.340 0.000 0.000 0.209 116 L C 2.516 179.397 176.870 0.018 0.000 1.083 116 L CA 0.595 55.442 54.840 0.011 0.000 0.752 116 L CB -0.475 41.589 42.059 0.008 0.000 0.899 116 L HN 0.282 nan 8.230 nan 0.000 0.433 117 L N -0.436 120.794 121.223 0.012 0.000 2.046 117 L HA -0.171 4.169 4.340 0.000 0.000 0.208 117 L C 2.397 179.287 176.870 0.034 0.000 1.077 117 L CA 2.018 56.868 54.840 0.016 0.000 0.747 117 L CB -0.704 41.352 42.059 -0.007 0.000 0.896 117 L HN 0.094 nan 8.230 nan 0.000 0.432 118 T N -0.946 113.623 114.554 0.024 0.000 2.867 118 T HA -0.213 4.137 4.350 0.000 0.000 0.268 118 T C 1.751 176.502 174.700 0.085 0.000 1.057 118 T CA 1.538 63.668 62.100 0.050 0.000 1.136 118 T CB -0.118 68.765 68.868 0.024 0.000 0.874 118 T HN 0.503 nan 8.240 nan 0.000 0.466 119 Q N 0.849 120.680 119.800 0.051 0.000 2.046 119 Q HA -0.086 4.254 4.340 0.000 0.000 0.200 119 Q C 2.514 178.542 176.000 0.047 0.000 0.975 119 Q CA 1.138 56.965 55.803 0.040 0.000 0.836 119 Q CB -0.054 28.697 28.738 0.022 0.000 0.896 119 Q HN 0.368 nan 8.270 nan 0.000 0.428 120 R N -0.476 120.058 120.500 0.057 0.000 2.091 120 R HA -0.216 4.124 4.340 0.000 0.000 0.238 120 R C 2.409 178.754 176.300 0.074 0.000 1.136 120 R CA 1.772 57.907 56.100 0.058 0.000 0.959 120 R CB -0.437 29.898 30.300 0.058 0.000 0.856 120 R HN 0.495 nan 8.270 nan 0.000 0.437 121 H N 0.049 119.118 119.070 -0.001 0.000 2.428 121 H HA -0.068 4.488 4.556 0.000 0.000 0.296 121 H C 2.040 177.365 175.328 -0.005 0.000 1.062 121 H CA 1.362 57.407 56.048 -0.005 0.000 1.350 121 H CB 0.171 29.928 29.762 -0.008 0.000 1.403 121 H HN 0.186 nan 8.280 nan 0.000 0.533 122 R N 0.370 120.853 120.500 -0.029 0.000 2.057 122 R HA -0.053 4.287 4.340 0.000 0.000 0.224 122 R C 2.373 178.622 176.300 -0.085 0.000 1.136 122 R CA 1.157 57.208 56.100 -0.080 0.000 0.968 122 R CB -0.060 30.244 30.300 0.006 0.000 0.863 122 R HN 0.139 nan 8.270 nan 0.000 0.433 123 V N 0.618 120.509 119.914 -0.037 0.000 2.237 123 V HA -0.050 4.070 4.120 0.000 0.000 0.245 123 V C 1.658 177.733 176.094 -0.031 0.000 1.046 123 V CA 1.641 63.926 62.300 -0.026 0.000 1.007 123 V CB -1.255 30.567 31.823 -0.002 0.000 0.638 123 V HN 0.809 nan 8.190 nan 0.000 0.445 124 G N 1.051 109.835 108.800 -0.027 0.000 2.601 124 G HA2 -0.259 3.702 3.960 0.000 0.000 0.252 124 G HA3 -0.259 3.702 3.960 0.000 0.000 0.252 124 G C -0.242 174.668 174.900 0.016 0.000 1.294 124 G CA 0.428 45.512 45.100 -0.026 0.000 0.912 124 G HN 0.973 nan 8.290 nan 0.000 0.574 125 K N -0.991 119.403 120.400 -0.011 0.000 2.607 125 K HA 0.649 4.969 4.320 0.000 0.000 0.287 125 K C -3.002 173.483 176.600 -0.191 0.000 0.996 125 K CA -1.297 54.983 56.287 -0.012 0.000 0.876 125 K CB 1.583 34.133 32.500 0.083 0.000 1.496 125 K HN 0.653 nan 8.250 nan 0.000 0.415 126 P HA 0.064 nan 4.420 nan 0.000 0.273 126 P C -0.013 176.912 177.300 -0.626 0.000 1.250 126 P CA -0.255 62.463 63.100 -0.636 0.000 0.793 126 P CB 0.693 31.792 31.700 -1.002 0.000 1.011 127 Q N -0.373 119.189 119.800 -0.396 0.000 2.170 127 Q HA -0.073 4.267 4.340 0.000 0.000 0.203 127 Q C 0.155 176.092 176.000 -0.105 0.000 0.976 127 Q CA 0.697 56.385 55.803 -0.192 0.000 0.858 127 Q CB -0.422 28.261 28.738 -0.092 0.000 0.907 127 Q HN 0.458 nan 8.270 nan 0.000 0.433 128 F N 0.767 120.618 119.950 -0.165 0.000 3.074 128 F HA -0.227 4.300 4.527 0.000 0.000 0.287 128 F C -0.185 175.650 175.800 0.059 0.000 0.932 128 F CA -0.489 57.358 58.000 -0.255 0.000 0.995 128 F CB -1.399 37.292 39.000 -0.513 0.000 0.966 128 F HN 0.157 nan 8.300 nan 0.000 0.721 129 N N 1.020 119.892 118.700 0.286 0.000 2.515 129 N HA 0.272 5.012 4.740 0.000 0.000 0.279 129 N C 0.379 176.156 175.510 0.446 0.000 1.164 129 N CA -0.664 52.527 53.050 0.236 0.000 0.982 129 N CB 0.722 39.152 38.487 -0.096 0.000 1.170 129 N HN 0.287 nan 8.380 nan 0.000 0.474 130 R N 0.982 121.648 120.500 0.277 0.000 2.640 130 R HA -0.084 4.256 4.340 0.000 0.000 0.270 130 R C 0.373 176.810 176.300 0.229 0.000 1.024 130 R CA -0.102 56.077 56.100 0.132 0.000 1.085 130 R CB 0.398 30.700 30.300 0.003 0.000 0.963 130 R HN 0.581 nan 8.270 nan 0.000 0.426 131 Q N 3.479 123.324 119.800 0.076 0.000 2.286 131 Q HA -0.124 4.216 4.340 0.000 0.000 0.290 131 Q C -0.720 175.313 176.000 0.056 0.000 1.049 131 Q CA 0.221 56.087 55.803 0.103 0.000 0.923 131 Q CB 0.597 29.349 28.738 0.022 0.000 1.183 131 Q HN 0.699 nan 8.270 nan 0.000 0.383 132 D N 0.999 121.415 120.400 0.025 0.000 3.039 132 D HA -0.261 4.379 4.640 0.000 0.000 0.222 132 D C 0.907 177.038 176.300 -0.283 0.000 1.179 132 D CA 1.510 55.356 54.000 -0.258 0.000 0.880 132 D CB -1.402 39.280 40.800 -0.198 0.000 1.115 132 D HN 0.968 nan 8.370 nan 0.000 0.416 133 H N 0.039 119.096 119.070 -0.022 0.000 2.456 133 H HA -0.155 4.401 4.556 0.000 0.000 0.296 133 H C 1.774 177.104 175.328 0.003 0.000 1.079 133 H CA 1.925 57.975 56.048 0.002 0.000 1.322 133 H CB -0.571 29.231 29.762 0.067 0.000 1.388 133 H HN 0.634 nan 8.280 nan 0.000 0.538 134 H N 0.290 118.914 119.070 -0.743 0.000 2.547 134 H HA 0.198 4.754 4.556 0.000 0.000 0.272 134 H C 1.673 176.892 175.328 -0.181 0.000 0.989 134 H CA 0.442 56.221 56.048 -0.448 0.000 1.214 134 H CB 0.039 29.506 29.762 -0.491 0.000 1.389 134 H HN 0.247 nan 8.280 nan 0.000 0.577 135 K N -0.556 119.501 120.400 -0.573 0.000 2.379 135 K HA 0.119 4.439 4.320 0.000 0.000 0.194 135 K C -0.116 176.383 176.600 -0.167 0.000 1.031 135 K CA 0.193 56.272 56.287 -0.347 0.000 1.037 135 K CB 0.542 32.796 32.500 -0.409 0.000 0.824 135 K HN -0.003 nan 8.250 nan 0.000 0.516 136 K N 0.478 120.799 120.400 -0.131 0.000 2.581 136 K HA 0.181 4.501 4.320 0.000 0.000 0.249 136 K C -0.189 176.396 176.600 -0.025 0.000 0.966 136 K CA -0.244 56.004 56.287 -0.065 0.000 0.811 136 K CB 1.227 33.688 32.500 -0.065 0.000 1.223 136 K HN -0.267 nan 8.250 nan 0.000 0.438 137 K N 1.720 122.115 120.400 -0.008 0.000 2.103 137 K HA -0.193 4.127 4.320 0.000 0.000 0.207 137 K C 1.354 177.963 176.600 0.014 0.000 1.048 137 K CA 1.754 58.048 56.287 0.013 0.000 0.930 137 K CB 0.034 32.540 32.500 0.011 0.000 0.716 137 K HN 0.548 nan 8.250 nan 0.000 0.444 138 R N 0.596 121.098 120.500 0.002 0.000 2.285 138 R HA -0.009 4.331 4.340 0.000 0.000 0.213 138 R C 0.140 176.442 176.300 0.004 0.000 1.068 138 R CA 0.530 56.630 56.100 0.001 0.000 1.004 138 R CB -0.124 30.171 30.300 -0.007 0.000 0.873 138 R HN -0.147 nan 8.270 nan 0.000 0.467 139 V N 2.971 122.891 119.914 0.010 0.000 2.333 139 V HA 0.154 4.274 4.120 0.000 0.000 0.274 139 V C 0.307 176.438 176.094 0.063 0.000 1.028 139 V CA -0.647 61.665 62.300 0.020 0.000 0.851 139 V CB 1.159 32.986 31.823 0.007 0.000 1.000 139 V HN 0.447 nan 8.190 nan 0.000 0.456 140 S N 2.990 118.717 115.700 0.044 0.000 2.624 140 S HA 0.094 4.564 4.470 0.000 0.000 0.263 140 S C 1.420 176.043 174.600 0.038 0.000 1.287 140 S CA 0.442 58.669 58.200 0.046 0.000 0.990 140 S CB 1.281 64.492 63.200 0.019 0.000 0.950 140 S HN 0.708 nan 8.310 nan 0.000 0.561 141 T N 0.819 115.350 114.554 -0.039 0.000 2.915 141 T HA -0.023 4.327 4.350 0.000 0.000 0.269 141 T C 1.040 175.702 174.700 -0.064 0.000 1.071 141 T CA 1.178 63.154 62.100 -0.207 0.000 1.132 141 T CB -0.735 67.972 68.868 -0.270 0.000 0.878 141 T HN 0.745 nan 8.240 nan 0.000 0.479 142 S N 1.358 117.057 115.700 -0.002 0.000 2.573 142 S HA -0.017 4.453 4.470 0.000 0.000 0.297 142 S C -0.214 174.443 174.600 0.095 0.000 1.280 142 S CA -0.622 57.610 58.200 0.052 0.000 1.061 142 S CB -0.152 63.066 63.200 0.032 0.000 0.812 142 S HN 0.530 nan 8.310 nan 0.000 0.500 143 W N 6.788 128.077 121.300 -0.018 0.000 2.308 143 W HA 0.265 4.925 4.660 0.000 0.000 0.324 143 W C -0.421 176.090 176.519 -0.013 0.000 1.387 143 W CA -0.495 56.844 57.345 -0.009 0.000 1.250 143 W CB 0.359 29.804 29.460 -0.024 0.000 1.257 143 W HN 0.573 nan 8.180 nan 0.000 0.554 144 R N 5.384 125.308 120.500 -0.960 0.000 2.575 144 R HA 0.159 4.499 4.340 0.000 0.000 0.293 144 R C -0.409 175.186 176.300 -1.174 0.000 0.983 144 R CA -1.093 54.545 56.100 -0.771 0.000 0.887 144 R CB 2.032 32.097 30.300 -0.391 0.000 1.184 144 R HN 0.547 nan 8.270 nan 0.000 0.445 145 K N 4.556 124.535 120.400 -0.701 0.000 2.472 145 K HA 0.066 4.386 4.320 0.000 0.000 0.280 145 K C -1.844 174.566 176.600 -0.315 0.000 1.028 145 K CA -0.863 55.194 56.287 -0.383 0.000 1.045 145 K CB 0.442 32.906 32.500 -0.060 0.000 0.902 145 K HN 0.222 nan 8.250 nan 0.000 0.478 146 P HA 0.015 nan 4.420 nan 0.000 0.269 146 P C -0.514 176.744 177.300 -0.071 0.000 1.252 146 P CA -0.013 62.999 63.100 -0.147 0.000 0.780 146 P CB 0.767 32.429 31.700 -0.063 0.000 0.829 147 R N 2.260 122.714 120.500 -0.075 0.000 2.265 147 R HA 0.104 4.444 4.340 0.000 0.000 0.194 147 R C 1.363 177.646 176.300 -0.028 0.000 0.931 147 R CA 0.097 56.170 56.100 -0.044 0.000 1.032 147 R CB -0.308 29.962 30.300 -0.051 0.000 0.980 147 R HN 0.497 nan 8.270 nan 0.000 0.497 148 G N 2.047 110.829 108.800 -0.030 0.000 2.272 148 G HA2 -0.087 3.873 3.960 0.000 0.000 0.247 148 G HA3 -0.087 3.873 3.960 0.000 0.000 0.247 148 G C 0.807 175.702 174.900 -0.007 0.000 1.272 148 G CA -0.284 44.804 45.100 -0.019 0.000 0.921 148 G HN 0.115 nan 8.290 nan 0.000 0.495 149 Q N 1.654 121.451 119.800 -0.005 0.000 2.152 149 Q HA -0.128 4.212 4.340 0.000 0.000 0.206 149 Q C 2.378 178.381 176.000 0.005 0.000 0.985 149 Q CA 1.283 57.087 55.803 0.001 0.000 0.863 149 Q CB -0.094 28.644 28.738 -0.000 0.000 0.904 149 Q HN 0.734 nan 8.270 nan 0.000 0.422 150 L N 0.197 121.422 121.223 0.002 0.000 2.607 150 L HA 0.155 4.495 4.340 0.000 0.000 0.228 150 L C 0.965 177.840 176.870 0.008 0.000 1.123 150 L CA -0.385 54.459 54.840 0.005 0.000 0.890 150 L CB 0.245 42.306 42.059 0.002 0.000 1.103 150 L HN -0.090 nan 8.230 nan 0.000 0.468 151 S N 0.869 116.573 115.700 0.006 0.000 2.702 151 S HA -0.073 4.397 4.470 0.000 0.000 0.314 151 S C 1.459 176.073 174.600 0.024 0.000 1.244 151 S CA -0.185 58.021 58.200 0.009 0.000 1.058 151 S CB 0.434 63.636 63.200 0.004 0.000 0.783 151 S HN 0.165 nan 8.310 nan 0.000 0.503 152 K N 4.198 124.614 120.400 0.028 0.000 2.097 152 K HA -0.111 4.209 4.320 0.000 0.000 0.205 152 K C 2.110 178.743 176.600 0.056 0.000 1.050 152 K CA 1.392 57.702 56.287 0.038 0.000 0.938 152 K CB -0.538 31.983 32.500 0.036 0.000 0.718 152 K HN 0.836 nan 8.250 nan 0.000 0.442 153 Q N 1.053 120.893 119.800 0.067 0.000 2.079 153 Q HA -0.119 4.221 4.340 0.000 0.000 0.200 153 Q C 2.306 178.370 176.000 0.107 0.000 0.974 153 Q CA 1.147 57.011 55.803 0.102 0.000 0.840 153 Q CB 0.045 28.858 28.738 0.125 0.000 0.898 153 Q HN 0.163 nan 8.270 nan 0.000 0.430 154 R N 0.234 120.781 120.500 0.079 0.000 2.105 154 R HA -0.146 4.194 4.340 0.000 0.000 0.239 154 R C 1.882 178.226 176.300 0.073 0.000 1.135 154 R CA 1.591 57.736 56.100 0.076 0.000 0.967 154 R CB -0.005 30.321 30.300 0.042 0.000 0.861 154 R HN 0.188 nan 8.270 nan 0.000 0.442 155 R N -1.112 119.424 120.500 0.059 0.000 2.307 155 R HA 0.039 4.379 4.340 0.000 0.000 0.199 155 R C 0.875 177.212 176.300 0.060 0.000 1.000 155 R CA 0.642 56.773 56.100 0.052 0.000 1.023 155 R CB 0.292 30.616 30.300 0.039 0.000 0.908 155 R HN 0.530 nan 8.270 nan 0.000 0.473 156 G N 1.017 109.863 108.800 0.076 0.000 2.171 156 G HA2 -0.207 3.753 3.960 0.000 0.000 0.238 156 G HA3 -0.207 3.753 3.960 0.000 0.000 0.238 156 G C -0.035 174.905 174.900 0.066 0.000 1.039 156 G CA -0.510 44.638 45.100 0.081 0.000 0.759 156 G HN 0.091 nan 8.290 nan 0.000 0.501 157 I N 0.816 121.422 120.570 0.060 0.000 2.598 157 I HA 0.114 4.284 4.170 0.000 0.000 0.284 157 I C 1.227 177.374 176.117 0.050 0.000 1.140 157 I CA -0.268 61.061 61.300 0.048 0.000 1.420 157 I CB 0.945 38.970 38.000 0.042 0.000 1.387 157 I HN 0.195 nan 8.210 nan 0.000 0.553 158 K N 5.034 125.459 120.400 0.041 0.000 2.430 158 K HA 0.190 4.510 4.320 0.000 0.000 0.280 158 K C 0.930 177.549 176.600 0.032 0.000 1.063 158 K CA 0.981 57.291 56.287 0.037 0.000 1.071 158 K CB 0.134 32.651 32.500 0.029 0.000 0.899 158 K HN 0.951 nan 8.250 nan 0.000 0.473 159 G N 4.197 113.016 108.800 0.032 0.000 2.284 159 G HA2 -0.161 3.799 3.960 0.000 0.000 0.201 159 G HA3 -0.161 3.799 3.960 0.000 0.000 0.201 159 G C 0.619 175.540 174.900 0.035 0.000 0.998 159 G CA -0.384 44.730 45.100 0.024 0.000 0.651 159 G HN 0.570 nan 8.290 nan 0.000 0.489 160 K N 1.443 121.875 120.400 0.053 0.000 2.444 160 K HA 0.445 4.765 4.320 0.000 0.000 0.193 160 K C 1.197 177.857 176.600 0.100 0.000 1.024 160 K CA 0.947 57.279 56.287 0.075 0.000 1.077 160 K CB -0.015 32.532 32.500 0.077 0.000 0.833 160 K HN 1.745 nan 8.250 nan 0.000 0.517 161 G N 1.681 110.527 108.800 0.077 0.000 2.712 161 G HA2 -0.156 3.804 3.960 0.000 0.000 0.686 161 G HA3 -0.156 3.804 3.960 0.000 0.000 0.686 161 G C -1.154 173.806 174.900 0.099 0.000 1.181 161 G CA -0.922 44.224 45.100 0.075 0.000 0.762 161 G HN 0.093 nan 8.290 nan 0.000 0.641 162 D N 0.282 120.692 120.400 0.017 0.000 2.372 162 D HA 0.478 5.118 4.640 0.000 0.000 0.243 162 D C 0.626 177.036 176.300 0.183 0.000 1.121 162 D CA 0.673 54.706 54.000 0.056 0.000 0.898 162 D CB 1.400 42.105 40.800 -0.157 0.000 1.202 162 D HN 0.363 nan 8.370 nan 0.000 0.428 163 T N 0.814 115.503 114.554 0.224 0.000 2.867 163 T HA 0.230 4.580 4.350 0.000 0.000 0.282 163 T C 0.049 174.691 174.700 -0.096 0.000 1.000 163 T CA -0.651 61.571 62.100 0.205 0.000 1.042 163 T CB 1.064 70.093 68.868 0.268 0.000 0.973 163 T HN -0.017 nan 8.240 nan 0.000 0.465 164 V N 5.486 125.041 119.914 -0.598 0.000 2.493 164 V HA 0.170 4.290 4.120 0.000 0.000 0.292 164 V C 0.415 176.341 176.094 -0.280 0.000 1.016 164 V CA 0.713 62.446 62.300 -0.945 0.000 1.097 164 V CB -0.025 31.103 31.823 -1.158 0.000 0.947 164 V HN 0.850 nan 8.190 nan 0.000 0.479 165 E N 2.642 122.777 120.200 -0.108 0.000 2.408 165 E HA 0.587 4.937 4.350 0.000 0.000 0.275 165 E C 0.554 177.224 176.600 0.116 0.000 0.935 165 E CA -0.430 56.031 56.400 0.102 0.000 0.775 165 E CB 1.901 31.757 29.700 0.259 0.000 1.277 165 E HN 0.514 nan 8.360 nan 0.000 0.455 166 A N 1.228 124.084 122.820 0.060 0.000 2.070 166 A HA -0.064 4.256 4.320 0.000 0.000 0.220 166 A C 1.850 179.462 177.584 0.047 0.000 1.159 166 A CA 1.724 53.784 52.037 0.038 0.000 0.656 166 A CB -0.786 18.224 19.000 0.016 0.000 0.800 166 A HN 0.697 nan 8.150 nan 0.000 0.453 167 G N -1.650 107.170 108.800 0.033 0.000 2.498 167 G HA2 -0.090 3.870 3.960 0.000 0.000 0.219 167 G HA3 -0.090 3.870 3.960 0.000 0.000 0.219 167 G C 1.013 175.823 174.900 -0.150 0.000 1.119 167 G CA 0.703 45.750 45.100 -0.089 0.000 0.766 167 G HN 0.496 nan 8.290 nan 0.000 0.552 168 F N 0.729 120.687 119.950 0.013 0.000 2.797 168 F HA 0.319 4.846 4.527 0.000 0.000 0.302 168 F C 1.501 177.317 175.800 0.027 0.000 1.130 168 F CA -0.362 57.669 58.000 0.050 0.000 1.387 168 F CB 0.212 39.300 39.000 0.147 0.000 1.107 168 F HN -0.189 nan 8.300 nan 0.000 0.577 169 R N 1.219 121.802 120.500 0.138 0.000 2.756 169 R HA 0.063 4.403 4.340 0.000 0.000 0.264 169 R C 0.705 177.042 176.300 0.062 0.000 1.026 169 R CA 0.145 56.292 56.100 0.078 0.000 1.121 169 R CB 0.238 30.561 30.300 0.038 0.000 0.999 169 R HN 0.186 nan 8.270 nan 0.000 0.449 170 S N 2.006 117.737 115.700 0.053 0.000 2.632 170 S HA 0.434 4.904 4.470 0.000 0.000 0.267 170 S C -2.346 172.271 174.600 0.027 0.000 1.276 170 S CA -1.394 56.832 58.200 0.042 0.000 0.998 170 S CB 0.867 64.093 63.200 0.044 0.000 0.953 170 S HN 0.281 nan 8.310 nan 0.000 0.547 171 P HA 0.191 nan 4.420 nan 0.000 0.265 171 P C 0.767 178.077 177.300 0.017 0.000 1.193 171 P CA -0.084 63.025 63.100 0.016 0.000 0.765 171 P CB 0.170 31.879 31.700 0.014 0.000 0.823 172 T N 2.464 117.026 114.554 0.013 0.000 2.624 172 T HA -0.285 4.065 4.350 0.000 0.000 0.268 172 T C 1.768 176.477 174.700 0.016 0.000 1.041 172 T CA 2.215 64.323 62.100 0.014 0.000 1.159 172 T CB -0.722 68.153 68.868 0.011 0.000 0.863 172 T HN 0.506 nan 8.240 nan 0.000 0.434 173 A N 0.183 123.011 122.820 0.014 0.000 2.024 173 A HA -0.022 4.298 4.320 0.000 0.000 0.220 173 A C 2.323 179.918 177.584 0.018 0.000 1.164 173 A CA 1.492 53.538 52.037 0.014 0.000 0.643 173 A CB -0.410 18.596 19.000 0.009 0.000 0.806 173 A HN 0.434 nan 8.150 nan 0.000 0.451 174 V N -1.301 118.625 119.914 0.021 0.000 3.612 174 V HA 0.132 4.252 4.120 0.000 0.000 0.268 174 V C 1.091 177.205 176.094 0.033 0.000 1.365 174 V CA -0.178 62.137 62.300 0.026 0.000 1.044 174 V CB -0.438 31.399 31.823 0.023 0.000 0.820 174 V HN 0.532 nan 8.190 nan 0.000 0.444 175 R N 1.347 121.865 120.500 0.031 0.000 2.485 175 R HA 0.178 4.518 4.340 0.000 0.000 0.304 175 R C 1.365 177.688 176.300 0.037 0.000 0.934 175 R CA 1.374 57.493 56.100 0.032 0.000 1.102 175 R CB -0.293 30.024 30.300 0.027 0.000 0.906 175 R HN 0.546 nan 8.270 nan 0.000 0.407 176 G N 3.183 112.007 108.800 0.041 0.000 2.217 176 G HA2 -0.286 3.674 3.960 0.000 0.000 0.246 176 G HA3 -0.286 3.674 3.960 0.000 0.000 0.246 176 G C -0.028 174.913 174.900 0.068 0.000 0.990 176 G CA 0.095 45.224 45.100 0.048 0.000 0.627 176 G HN 0.575 nan 8.290 nan 0.000 0.522 177 K N 1.096 121.538 120.400 0.071 0.000 2.382 177 K HA 0.240 4.560 4.320 0.000 0.000 0.275 177 K C 0.676 177.353 176.600 0.128 0.000 1.009 177 K CA -0.542 55.807 56.287 0.103 0.000 0.970 177 K CB 0.378 32.926 32.500 0.080 0.000 0.934 177 K HN 0.422 nan 8.250 nan 0.000 0.479 178 H N 4.371 123.486 119.070 0.076 0.000 2.757 178 H HA 0.015 4.571 4.556 0.000 0.000 0.370 178 H C -1.658 173.706 175.328 0.059 0.000 1.172 178 H CA -1.281 54.813 56.048 0.078 0.000 1.426 178 H CB 1.134 30.967 29.762 0.118 0.000 1.438 178 H HN 0.421 nan 8.280 nan 0.000 0.612 179 P HA -0.170 nan 4.420 nan 0.000 0.221 179 P C 1.371 178.718 177.300 0.078 0.000 1.145 179 P CA 1.654 64.707 63.100 -0.078 0.000 0.795 179 P CB 0.050 31.648 31.700 -0.170 0.000 0.775 180 S N -1.279 114.649 115.700 0.380 0.000 2.423 180 S HA 0.074 4.544 4.470 0.000 0.000 0.231 180 S C 1.846 176.457 174.600 0.018 0.000 1.014 180 S CA 1.343 59.679 58.200 0.228 0.000 0.965 180 S CB -1.154 62.240 63.200 0.324 0.000 0.785 180 S HN 0.331 nan 8.310 nan 0.000 0.495 181 G N -0.160 108.680 108.800 0.067 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 0.031 174.914 174.900 -0.027 0.000 0.998 181 G CA -0.313 44.758 45.100 -0.048 0.000 0.651 181 G HN 0.480 nan 8.290 nan 0.000 0.489 182 F N 1.914 121.892 119.950 0.047 0.000 2.496 182 F HA 0.451 4.978 4.527 0.000 0.000 0.344 182 F C 0.939 176.760 175.800 0.035 0.000 1.155 182 F CA -0.115 57.890 58.000 0.009 0.000 1.302 182 F CB 0.608 39.571 39.000 -0.062 0.000 1.159 182 F HN -0.097 nan 8.300 nan 0.000 0.595 183 E N 2.350 122.717 120.200 0.279 0.000 2.174 183 E HA 0.142 4.492 4.350 0.000 0.000 0.282 183 E C -0.565 176.095 176.600 0.100 0.000 0.992 183 E CA -0.370 56.121 56.400 0.152 0.000 0.803 183 E CB 1.215 30.980 29.700 0.108 0.000 1.090 183 E HN 0.564 nan 8.360 nan 0.000 0.396 184 E N 1.208 121.456 120.200 0.080 0.000 2.366 184 E HA 0.258 4.608 4.350 0.000 0.000 0.266 184 E C -0.568 176.034 176.600 0.003 0.000 1.051 184 E CA -0.278 56.137 56.400 0.024 0.000 0.884 184 E CB 1.431 31.161 29.700 0.050 0.000 1.006 184 E HN 0.095 nan 8.360 nan 0.000 0.417 185 V N 3.515 123.409 119.914 -0.034 0.000 2.482 185 V HA 0.235 4.355 4.120 0.000 0.000 0.295 185 V C -0.070 175.993 176.094 -0.051 0.000 1.026 185 V CA -0.721 61.561 62.300 -0.030 0.000 0.856 185 V CB 1.618 33.419 31.823 -0.038 0.000 1.001 185 V HN 0.569 nan 8.190 nan 0.000 0.424 186 R N 2.820 123.296 120.500 -0.040 0.000 2.316 186 R HA 0.539 4.879 4.340 0.000 0.000 0.314 186 R C -0.827 175.395 176.300 -0.130 0.000 1.069 186 R CA -0.051 55.991 56.100 -0.096 0.000 0.959 186 R CB 1.254 31.515 30.300 -0.065 0.000 0.987 186 R HN 0.542 nan 8.270 nan 0.000 0.446 187 V N 5.694 125.487 119.914 -0.201 0.000 2.495 187 V HA 0.259 4.379 4.120 0.000 0.000 0.298 187 V C 0.049 175.985 176.094 -0.264 0.000 1.031 187 V CA -0.303 61.907 62.300 -0.151 0.000 0.871 187 V CB 1.593 33.364 31.823 -0.086 0.000 0.988 187 V HN 0.926 nan 8.190 nan 0.000 0.432 188 H N 6.162 125.226 119.070 -0.011 0.000 2.740 188 H HA 0.292 4.848 4.556 0.000 0.000 0.265 188 H C 0.457 175.780 175.328 -0.009 0.000 0.978 188 H CA 0.586 56.630 56.048 -0.008 0.000 1.198 188 H CB 0.688 30.447 29.762 -0.005 0.000 1.467 188 H HN 0.851 nan 8.280 nan 0.000 0.511 189 N N -1.188 117.564 118.700 0.087 0.000 3.449 189 N HA 0.028 4.768 4.740 0.000 0.000 0.312 189 N C 0.287 175.808 175.510 0.018 0.000 1.557 189 N CA -0.498 52.579 53.050 0.045 0.000 0.864 189 N CB 1.534 40.050 38.487 0.049 0.000 1.799 189 N HN -0.243 nan 8.380 nan 0.000 0.554 190 V N 0.448 120.368 119.914 0.010 0.000 2.488 190 V HA -0.109 4.011 4.120 0.000 0.000 0.246 190 V C 1.359 177.454 176.094 0.002 0.000 1.046 190 V CA 1.572 63.872 62.300 -0.000 0.000 1.053 190 V CB -0.724 31.097 31.823 -0.003 0.000 0.679 190 V HN 0.610 nan 8.190 nan 0.000 0.458 191 D N 0.198 120.603 120.400 0.008 0.000 2.350 191 D HA -0.127 4.513 4.640 0.000 0.000 0.216 191 D C 1.596 177.902 176.300 0.011 0.000 0.968 191 D CA 0.830 54.834 54.000 0.008 0.000 0.894 191 D CB -0.096 40.709 40.800 0.009 0.000 0.909 191 D HN 0.425 nan 8.370 nan 0.000 0.520 192 D N -0.122 120.289 120.400 0.018 0.000 2.277 192 D HA 0.005 4.646 4.640 0.000 0.000 0.208 192 D C 2.116 178.417 176.300 0.001 0.000 0.962 192 D CA 0.079 54.093 54.000 0.022 0.000 0.865 192 D CB 0.179 41.007 40.800 0.047 0.000 0.939 192 D HN 0.277 nan 8.370 nan 0.000 0.510 193 L N 0.577 121.794 121.223 -0.009 0.000 2.465 193 L HA 0.007 4.347 4.340 0.000 0.000 0.224 193 L C 1.102 177.961 176.870 -0.018 0.000 1.145 193 L CA 0.296 55.123 54.840 -0.022 0.000 0.834 193 L CB -0.107 41.935 42.059 -0.028 0.000 0.944 193 L HN -0.079 nan 8.230 nan 0.000 0.451 194 E N 0.006 120.201 120.200 -0.009 0.000 2.324 194 E HA 0.246 4.596 4.350 0.000 0.000 0.271 194 E C 0.990 177.587 176.600 -0.004 0.000 1.028 194 E CA 0.679 57.075 56.400 -0.006 0.000 0.890 194 E CB 0.537 30.236 29.700 -0.002 0.000 1.004 194 E HN 0.252 nan 8.360 nan 0.000 0.431 195 G N 2.832 111.629 108.800 -0.005 0.000 2.194 195 G HA2 -0.257 3.703 3.960 0.000 0.000 0.236 195 G HA3 -0.257 3.703 3.960 0.000 0.000 0.236 195 G C 0.124 175.022 174.900 -0.003 0.000 0.987 195 G CA 0.041 45.140 45.100 -0.001 0.000 0.635 195 G HN 0.525 nan 8.290 nan 0.000 0.520 196 V N 1.900 121.807 119.914 -0.011 0.000 2.508 196 V HA 0.405 4.525 4.120 0.000 0.000 0.281 196 V C 0.339 176.425 176.094 -0.014 0.000 1.041 196 V CA 0.103 62.392 62.300 -0.018 0.000 1.016 196 V CB 1.638 33.438 31.823 -0.039 0.000 0.984 196 V HN 0.352 nan 8.190 nan 0.000 0.478 197 D N 4.327 124.726 120.400 -0.001 0.000 2.441 197 D HA 0.230 4.870 4.640 0.000 0.000 0.221 197 D C 1.354 177.668 176.300 0.024 0.000 1.156 197 D CA 0.053 54.062 54.000 0.016 0.000 0.896 197 D CB 1.201 42.020 40.800 0.033 0.000 1.028 197 D HN 0.608 nan 8.370 nan 0.000 0.509 198 G N 3.222 112.024 108.800 0.003 0.000 2.564 198 G HA2 -0.253 3.707 3.960 0.000 0.000 0.217 198 G HA3 -0.253 3.707 3.960 0.000 0.000 0.217 198 G C 1.059 176.027 174.900 0.114 0.000 1.120 198 G CA 0.320 45.417 45.100 -0.006 0.000 0.752 198 G HN 0.435 nan 8.290 nan 0.000 0.558 199 D N -0.756 119.730 120.400 0.144 0.000 2.277 199 D HA 0.042 4.682 4.640 0.000 0.000 0.209 199 D C 2.409 178.876 176.300 0.278 0.000 0.970 199 D CA 0.915 55.029 54.000 0.189 0.000 0.874 199 D CB 0.105 40.958 40.800 0.088 0.000 0.982 199 D HN 0.190 nan 8.370 nan 0.000 0.504 200 T N 0.198 114.899 114.554 0.245 0.000 3.042 200 T HA 0.130 4.480 4.350 0.000 0.000 0.245 200 T C 0.434 175.379 174.700 0.408 0.000 1.029 200 T CA 0.179 62.423 62.100 0.240 0.000 1.120 200 T CB 0.863 69.801 68.868 0.116 0.000 0.917 200 T HN 0.030 nan 8.240 nan 0.000 0.467 201 E N 0.693 121.033 120.200 0.232 0.000 2.195 201 E HA 0.701 5.051 4.350 0.000 0.000 0.271 201 E C -1.034 175.336 176.600 -0.384 0.000 0.923 201 E CA -0.748 55.679 56.400 0.045 0.000 0.790 201 E CB 2.070 31.770 29.700 -0.001 0.000 1.155 201 E HN 0.251 nan 8.360 nan 0.000 0.402 202 A N 2.102 124.594 122.820 -0.545 0.000 2.355 202 A HA 0.585 4.905 4.320 0.000 0.000 0.324 202 A C -0.808 176.567 177.584 -0.349 0.000 1.117 202 A CA -0.646 50.937 52.037 -0.756 0.000 0.785 202 A CB 1.486 19.873 19.000 -1.021 0.000 1.254 202 A HN 0.417 nan 8.150 nan 0.000 0.453 203 V N 1.630 121.371 119.914 -0.288 0.000 2.612 203 V HA 0.596 4.716 4.120 0.000 0.000 0.301 203 V C 0.148 176.154 176.094 -0.147 0.000 1.046 203 V CA -0.577 61.616 62.300 -0.178 0.000 0.946 203 V CB 1.598 33.334 31.823 -0.146 0.000 1.003 203 V HN 0.899 nan 8.190 nan 0.000 0.459 204 R N 5.079 125.511 120.500 -0.113 0.000 2.422 204 R HA 0.517 4.857 4.340 0.000 0.000 0.307 204 R C -0.976 175.258 176.300 -0.111 0.000 1.004 204 R CA -0.567 55.478 56.100 -0.091 0.000 0.882 204 R CB 0.976 31.240 30.300 -0.059 0.000 1.164 204 R HN 0.695 nan 8.270 nan 0.000 0.489 205 I N 3.940 124.451 120.570 -0.098 0.000 2.533 205 I HA 0.128 4.298 4.170 0.000 0.000 0.284 205 I C 0.966 177.011 176.117 -0.119 0.000 1.109 205 I CA -0.116 61.116 61.300 -0.112 0.000 1.412 205 I CB 1.269 39.226 38.000 -0.072 0.000 1.396 205 I HN 0.679 nan 8.210 nan 0.000 0.543 206 A N 4.763 127.464 122.820 -0.198 0.000 2.561 206 A HA 0.041 4.361 4.320 0.000 0.000 0.234 206 A C 1.480 179.034 177.584 -0.050 0.000 1.055 206 A CA 0.417 52.361 52.037 -0.156 0.000 0.756 206 A CB 0.165 19.036 19.000 -0.214 0.000 0.986 206 A HN 0.936 nan 8.150 nan 0.000 0.505 207 S N 1.454 117.144 115.700 -0.018 0.000 2.423 207 S HA -0.166 4.304 4.470 0.000 0.000 0.231 207 S C 1.623 176.232 174.600 0.015 0.000 1.014 207 S CA 1.458 59.660 58.200 0.003 0.000 0.965 207 S CB -0.241 62.965 63.200 0.011 0.000 0.785 207 S HN 0.782 nan 8.310 nan 0.000 0.495 208 K N 1.019 121.436 120.400 0.029 0.000 2.365 208 K HA 0.108 4.428 4.320 0.000 0.000 0.199 208 K C -0.185 176.437 176.600 0.037 0.000 1.045 208 K CA 0.212 56.522 56.287 0.039 0.000 0.962 208 K CB -0.170 32.365 32.500 0.059 0.000 0.759 208 K HN 0.271 nan 8.250 nan 0.000 0.469 209 V N 1.930 121.863 119.914 0.032 0.000 2.529 209 V HA 0.055 4.175 4.120 0.000 0.000 0.292 209 V C 0.993 177.097 176.094 0.017 0.000 1.028 209 V CA -0.104 62.212 62.300 0.026 0.000 1.074 209 V CB 0.768 32.599 31.823 0.013 0.000 0.958 209 V HN 0.328 nan 8.190 nan 0.000 0.481 210 G N 3.164 111.974 108.800 0.017 0.000 2.599 210 G HA2 0.422 4.382 3.960 0.000 0.000 0.264 210 G HA3 0.422 4.382 3.960 0.000 0.000 0.264 210 G C 1.071 175.976 174.900 0.009 0.000 1.200 210 G CA 0.004 45.112 45.100 0.013 0.000 0.896 210 G HN 1.011 nan 8.290 nan 0.000 0.536 211 A N 0.370 123.196 122.820 0.009 0.000 1.940 211 A HA -0.124 4.196 4.320 0.000 0.000 0.219 211 A C 2.336 179.922 177.584 0.004 0.000 1.176 211 A CA 1.983 54.024 52.037 0.007 0.000 0.631 211 A CB -0.460 18.545 19.000 0.009 0.000 0.814 211 A HN 0.713 nan 8.150 nan 0.000 0.446 212 R N -0.226 120.277 120.500 0.004 0.000 2.082 212 R HA -0.188 4.152 4.340 0.000 0.000 0.234 212 R C 2.290 178.590 176.300 0.001 0.000 1.136 212 R CA 2.111 58.212 56.100 0.003 0.000 0.935 212 R CB -0.335 29.967 30.300 0.004 0.000 0.842 212 R HN 0.492 nan 8.270 nan 0.000 0.430 213 K N 0.061 120.463 120.400 0.003 0.000 2.148 213 K HA -0.121 4.199 4.320 0.000 0.000 0.204 213 K C 2.280 178.879 176.600 -0.003 0.000 1.050 213 K CA 1.220 57.508 56.287 0.003 0.000 0.942 213 K CB 0.037 32.543 32.500 0.009 0.000 0.724 213 K HN 0.157 nan 8.250 nan 0.000 0.446 214 R N 0.483 120.980 120.500 -0.004 0.000 2.083 214 R HA -0.179 4.161 4.340 0.000 0.000 0.237 214 R C 2.281 178.571 176.300 -0.017 0.000 1.137 214 R CA 1.922 58.015 56.100 -0.012 0.000 0.951 214 R CB -0.201 30.094 30.300 -0.009 0.000 0.851 214 R HN 0.365 nan 8.270 nan 0.000 0.434 215 E N 0.598 120.790 120.200 -0.013 0.000 2.085 215 E HA -0.235 4.115 4.350 0.000 0.000 0.194 215 E C 1.987 178.576 176.600 -0.018 0.000 0.994 215 E CA 1.308 57.699 56.400 -0.016 0.000 0.801 215 E CB 0.128 29.822 29.700 -0.011 0.000 0.743 215 E HN 0.262 nan 8.360 nan 0.000 0.453 216 R N 0.023 120.514 120.500 -0.014 0.000 2.066 216 R HA -0.074 4.266 4.340 0.000 0.000 0.232 216 R C 2.568 178.856 176.300 -0.019 0.000 1.131 216 R CA 1.469 57.560 56.100 -0.014 0.000 0.955 216 R CB -0.322 29.973 30.300 -0.009 0.000 0.851 216 R HN 0.290 nan 8.270 nan 0.000 0.432 217 I N 1.008 121.566 120.570 -0.020 0.000 2.163 217 I HA -0.281 3.889 4.170 0.000 0.000 0.243 217 I C 2.165 178.259 176.117 -0.038 0.000 1.085 217 I CA 1.515 62.799 61.300 -0.027 0.000 1.347 217 I CB -0.335 37.648 38.000 -0.028 0.000 1.044 217 I HN 0.247 nan 8.210 nan 0.000 0.408 218 E N 0.842 121.017 120.200 -0.041 0.000 2.038 218 E HA -0.283 4.067 4.350 0.000 0.000 0.195 218 E C 2.071 178.641 176.600 -0.050 0.000 1.000 218 E CA 1.801 58.170 56.400 -0.052 0.000 0.803 218 E CB -0.182 29.485 29.700 -0.054 0.000 0.750 218 E HN 0.647 nan 8.360 nan 0.000 0.448 219 E N 0.898 121.074 120.200 -0.040 0.000 2.150 219 E HA -0.225 4.125 4.350 0.000 0.000 0.193 219 E C 1.894 178.474 176.600 -0.034 0.000 0.985 219 E CA 1.131 57.509 56.400 -0.036 0.000 0.814 219 E CB -0.050 29.633 29.700 -0.029 0.000 0.752 219 E HN 0.044 nan 8.360 nan 0.000 0.466 220 E N 0.989 121.170 120.200 -0.032 0.000 2.204 220 E HA -0.045 4.305 4.350 0.000 0.000 0.194 220 E C 1.844 178.423 176.600 -0.035 0.000 0.989 220 E CA 1.288 57.671 56.400 -0.029 0.000 0.824 220 E CB -0.163 29.523 29.700 -0.024 0.000 0.756 220 E HN 0.421 nan 8.360 nan 0.000 0.477 221 A N 0.446 123.239 122.820 -0.046 0.000 1.872 221 A HA -0.142 4.178 4.320 0.000 0.000 0.214 221 A C 2.164 179.714 177.584 -0.057 0.000 1.187 221 A CA 1.482 53.484 52.037 -0.058 0.000 0.614 221 A CB -0.574 18.381 19.000 -0.075 0.000 0.826 221 A HN 0.355 nan 8.150 nan 0.000 0.442 222 E N -0.058 120.109 120.200 -0.055 0.000 2.110 222 E HA -0.255 4.095 4.350 0.000 0.000 0.193 222 E C 1.115 177.694 176.600 -0.036 0.000 0.988 222 E CA 1.480 57.851 56.400 -0.049 0.000 0.804 222 E CB -0.148 29.524 29.700 -0.048 0.000 0.745 222 E HN 0.510 nan 8.360 nan 0.000 0.458 223 D N 0.063 120.444 120.400 -0.032 0.000 2.178 223 D HA -0.105 4.535 4.640 0.000 0.000 0.201 223 D C 1.283 177.570 176.300 -0.022 0.000 0.980 223 D CA 1.345 55.331 54.000 -0.024 0.000 0.842 223 D CB -0.115 40.672 40.800 -0.021 0.000 0.948 223 D HN 0.278 nan 8.370 nan 0.000 0.472 224 A N -0.348 122.456 122.820 -0.027 0.000 2.337 224 A HA 0.478 4.798 4.320 0.000 0.000 0.227 224 A C 1.462 179.031 177.584 -0.025 0.000 1.259 224 A CA 0.571 52.594 52.037 -0.024 0.000 0.870 224 A CB -0.462 18.522 19.000 -0.027 0.000 0.927 224 A HN 0.180 nan 8.150 nan 0.000 0.497 225 G N -0.106 108.678 108.800 -0.027 0.000 2.295 225 G HA2 -0.229 3.731 3.960 0.000 0.000 0.287 225 G HA3 -0.229 3.731 3.960 0.000 0.000 0.287 225 G C -0.131 174.744 174.900 -0.042 0.000 1.055 225 G CA 0.581 45.667 45.100 -0.023 0.000 0.922 225 G HN 0.562 nan 8.290 nan 0.000 0.503 226 I N -0.309 120.217 120.570 -0.073 0.000 2.406 226 I HA 0.395 4.565 4.170 0.000 0.000 0.290 226 I C 0.714 176.734 176.117 -0.162 0.000 0.999 226 I CA -1.058 60.164 61.300 -0.131 0.000 1.124 226 I CB 1.686 39.611 38.000 -0.126 0.000 1.289 226 I HN 0.217 nan 8.210 nan 0.000 0.441 227 R N 5.406 125.757 120.500 -0.249 0.000 2.490 227 R HA 0.492 4.832 4.340 0.000 0.000 0.280 227 R C -1.320 174.830 176.300 -0.250 0.000 1.077 227 R CA -0.319 55.640 56.100 -0.234 0.000 1.065 227 R CB 1.172 31.309 30.300 -0.271 0.000 1.003 227 R HN 0.456 nan 8.270 nan 0.000 0.470 228 V N 7.151 126.959 119.914 -0.175 0.000 2.347 228 V HA 0.106 4.226 4.120 0.000 0.000 0.280 228 V C 1.314 177.328 176.094 -0.134 0.000 1.021 228 V CA -0.413 61.796 62.300 -0.152 0.000 0.847 228 V CB 1.503 33.258 31.823 -0.113 0.000 0.990 228 V HN 0.877 nan 8.190 nan 0.000 0.444 229 L N 3.668 124.804 121.223 -0.145 0.000 2.083 229 L HA -0.063 4.277 4.340 0.000 0.000 0.209 229 L C 1.218 178.077 176.870 -0.018 0.000 1.083 229 L CA 1.112 55.889 54.840 -0.105 0.000 0.752 229 L CB -0.170 41.814 42.059 -0.126 0.000 0.899 229 L HN 0.867 nan 8.230 nan 0.000 0.433 230 N N 0.029 118.718 118.700 -0.018 0.000 3.044 230 N HA 0.257 4.997 4.740 0.000 0.000 0.254 230 N C -2.786 172.730 175.510 0.010 0.000 1.253 230 N CA -1.491 51.574 53.050 0.025 0.000 0.944 230 N CB 0.249 38.748 38.487 0.020 0.000 1.217 230 N HN 0.062 nan 8.380 nan 0.000 0.498 231 P HA 0.199 nan 4.420 nan 0.000 0.279 231 P C -0.312 176.960 177.300 -0.046 0.000 1.252 231 P CA -0.065 62.986 63.100 -0.081 0.000 0.811 231 P CB 1.103 32.684 31.700 -0.198 0.000 1.035 232 T N 1.887 116.394 114.554 -0.078 0.000 2.869 232 T HA 0.239 4.589 4.350 0.000 0.000 0.295 232 T C -0.465 174.175 174.700 -0.100 0.000 0.987 232 T CA 0.400 62.500 62.100 -0.000 0.000 1.109 232 T CB -0.182 68.680 68.868 -0.010 0.000 0.932 232 T HN 0.181 nan 8.240 nan 0.000 0.518 233 Y N 2.175 122.472 120.300 -0.004 0.000 2.434 233 Y HA 0.440 4.990 4.550 0.000 0.000 0.341 233 Y C 0.215 176.114 175.900 -0.002 0.000 0.965 233 Y CA -0.734 57.364 58.100 -0.003 0.000 1.205 233 Y CB 0.596 39.056 38.460 -0.000 0.000 1.121 233 Y HN 0.302 nan 8.280 nan 0.000 0.507 234 V N 3.263 123.213 119.914 0.059 0.000 2.716 234 V HA 0.296 4.416 4.120 0.000 0.000 0.304 234 V C -0.387 175.738 176.094 0.052 0.000 1.053 234 V CA -1.252 61.073 62.300 0.042 0.000 0.984 234 V CB 1.631 33.456 31.823 0.003 0.000 1.021 234 V HN 0.553 nan 8.190 nan 0.000 0.467 235 E N 2.553 122.778 120.200 0.042 0.000 2.070 235 E HA 0.450 4.800 4.350 0.000 0.000 0.282 235 E C -0.451 176.163 176.600 0.023 0.000 1.104 235 E CA -0.027 56.395 56.400 0.037 0.000 0.876 235 E CB 0.847 30.565 29.700 0.030 0.000 1.055 235 E HN 0.393 nan 8.360 nan 0.000 0.401 236 V N 0.000 119.928 119.914 0.023 0.000 2.409 236 V HA 0.000 4.120 4.120 0.000 0.000 0.244 236 V CA 0.000 62.308 62.300 0.014 0.000 1.235 236 V CB 0.000 31.828 31.823 0.008 0.000 1.184 236 V HN 0.000 nan 8.190 nan 0.000 0.556