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 1vq4_1_Y DATA FIRST_RESID 95 DATA SEQUENCE TELQARGLTE KTPDLSDEDA RLLTQRHRVG KPQFNRQDHH KKKRVSTSWR DATA SEQUENCE KPRGQLSKQR RGIKGKGDTV EAGFRSPTAV RGKHPSGFEE VRVHNVDDLE DATA SEQUENCE GVDGDTEAVR IASKVGARKR ERIEEEAEDA GIRVLNPTYV EV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 95 T HA 0.000 nan 4.350 nan 0.000 0.228 95 T C 0.000 174.712 174.700 0.020 0.000 1.109 95 T CA 0.000 62.109 62.100 0.015 0.000 1.349 95 T CB 0.000 68.875 68.868 0.012 0.000 0.612 96 E N 1.605 121.820 120.200 0.024 0.000 2.336 96 E HA 0.734 5.084 4.350 0.000 0.000 0.267 96 E C -1.087 175.543 176.600 0.049 0.000 0.906 96 E CA -1.051 55.370 56.400 0.034 0.000 0.781 96 E CB 1.694 31.414 29.700 0.033 0.000 1.261 96 E HN 0.190 nan 8.360 nan 0.000 0.436 97 L N 1.787 123.054 121.223 0.073 0.000 2.397 97 L HA 0.248 4.588 4.340 0.000 0.000 0.271 97 L C -0.006 176.953 176.870 0.149 0.000 1.148 97 L CA -0.238 54.676 54.840 0.124 0.000 0.825 97 L CB 0.671 42.828 42.059 0.162 0.000 1.117 97 L HN 0.527 nan 8.230 nan 0.000 0.456 98 Q N 2.681 122.545 119.800 0.108 0.000 2.271 98 Q HA 0.457 4.797 4.340 0.000 0.000 0.268 98 Q C -0.858 175.007 176.000 -0.226 0.000 1.021 98 Q CA -0.658 55.146 55.803 0.002 0.000 0.802 98 Q CB 2.453 31.179 28.738 -0.019 0.000 1.282 98 Q HN 0.741 nan 8.270 nan 0.000 0.431 99 A N 2.874 125.351 122.820 -0.571 0.000 2.445 99 A HA 0.335 4.655 4.320 0.000 0.000 0.242 99 A C 0.210 177.546 177.584 -0.413 0.000 1.075 99 A CA -0.016 51.430 52.037 -0.985 0.000 0.777 99 A CB 0.394 18.692 19.000 -1.171 0.000 1.013 99 A HN 0.654 nan 8.150 nan 0.000 0.493 100 R N 0.480 120.786 120.500 -0.323 0.000 2.583 100 R HA 0.533 4.873 4.340 0.000 0.000 0.268 100 R C 0.957 177.165 176.300 -0.153 0.000 1.101 100 R CA 0.643 56.637 56.100 -0.177 0.000 1.180 100 R CB 0.277 30.501 30.300 -0.127 0.000 1.128 100 R HN 1.593 nan 8.270 nan 0.000 0.568 101 G N 0.135 108.872 108.800 -0.105 0.000 2.796 101 G HA2 -0.269 3.691 3.960 0.000 0.000 0.226 101 G HA3 -0.269 3.691 3.960 0.000 0.000 0.226 101 G C -0.293 174.561 174.900 -0.076 0.000 1.381 101 G CA -0.711 44.336 45.100 -0.088 0.000 0.867 101 G HN 0.483 nan 8.290 nan 0.000 0.552 102 L N 1.233 122.418 121.223 -0.064 0.000 2.533 102 L HA 0.212 4.552 4.340 0.000 0.000 0.239 102 L C 2.177 179.028 176.870 -0.031 0.000 1.376 102 L CA 0.224 55.039 54.840 -0.040 0.000 1.240 102 L CB -0.597 41.443 42.059 -0.032 0.000 1.487 102 L HN 0.677 nan 8.230 nan 0.000 0.419 103 T N -0.524 114.008 114.554 -0.037 0.000 2.803 103 T HA -0.136 4.214 4.350 0.000 0.000 0.269 103 T C 1.545 176.260 174.700 0.025 0.000 1.052 103 T CA 1.375 63.465 62.100 -0.017 0.000 1.136 103 T CB -0.024 68.828 68.868 -0.027 0.000 0.864 103 T HN 0.454 nan 8.240 nan 0.000 0.467 104 E N 0.784 121.000 120.200 0.027 0.000 2.479 104 E HA 0.139 4.489 4.350 0.000 0.000 0.193 104 E C 0.686 177.327 176.600 0.068 0.000 1.049 104 E CA 0.005 56.431 56.400 0.043 0.000 0.870 104 E CB 0.052 29.768 29.700 0.027 0.000 0.944 104 E HN 0.475 nan 8.360 nan 0.000 0.492 105 K N 1.345 121.799 120.400 0.091 0.000 2.436 105 K HA 0.076 4.396 4.320 0.000 0.000 0.275 105 K C -0.464 176.298 176.600 0.270 0.000 0.999 105 K CA 0.573 56.953 56.287 0.156 0.000 0.980 105 K CB 0.544 33.136 32.500 0.154 0.000 0.919 105 K HN -0.208 nan 8.250 nan 0.000 0.484 106 T N 5.640 120.278 114.554 0.140 0.000 2.893 106 T HA 0.415 4.765 4.350 0.000 0.000 0.291 106 T C -2.585 171.902 174.700 -0.354 0.000 1.028 106 T CA -1.293 60.721 62.100 -0.142 0.000 0.995 106 T CB 1.814 70.610 68.868 -0.121 0.000 1.051 106 T HN 0.572 nan 8.240 nan 0.000 0.470 107 P HA 0.293 nan 4.420 nan 0.000 0.276 107 P C -1.325 175.805 177.300 -0.284 0.000 1.252 107 P CA -0.530 62.179 63.100 -0.651 0.000 0.802 107 P CB 0.750 31.854 31.700 -0.992 0.000 1.035 108 D N 1.967 122.287 120.400 -0.134 0.000 2.329 108 D HA 0.347 4.987 4.640 0.000 0.000 0.232 108 D C -0.414 175.842 176.300 -0.073 0.000 1.088 108 D CA -0.369 53.581 54.000 -0.083 0.000 0.835 108 D CB 0.972 41.751 40.800 -0.037 0.000 1.078 108 D HN 0.245 nan 8.370 nan 0.000 0.495 109 L N 1.477 122.654 121.223 -0.077 0.000 2.346 109 L HA 0.308 4.648 4.340 0.000 0.000 0.274 109 L C 1.040 177.887 176.870 -0.038 0.000 1.007 109 L CA -1.045 53.761 54.840 -0.057 0.000 0.818 109 L CB 1.896 43.913 42.059 -0.070 0.000 1.284 109 L HN 0.450 nan 8.230 nan 0.000 0.424 110 S N -0.186 115.499 115.700 -0.025 0.000 2.563 110 S HA -0.036 4.434 4.470 0.000 0.000 0.269 110 S C 0.625 175.213 174.600 -0.020 0.000 1.364 110 S CA -0.372 57.818 58.200 -0.018 0.000 1.010 110 S CB 0.602 63.796 63.200 -0.011 0.000 0.877 110 S HN 0.650 nan 8.310 nan 0.000 0.549 111 D N 0.700 121.090 120.400 -0.016 0.000 2.144 111 D HA -0.100 4.540 4.640 0.000 0.000 0.199 111 D C 1.822 178.114 176.300 -0.013 0.000 0.984 111 D CA 1.620 55.611 54.000 -0.015 0.000 0.834 111 D CB -0.317 40.476 40.800 -0.012 0.000 0.955 111 D HN 0.788 nan 8.370 nan 0.000 0.465 112 E N 1.024 121.218 120.200 -0.010 0.000 2.047 112 E HA -0.141 4.209 4.350 0.000 0.000 0.191 112 E C 1.407 178.002 176.600 -0.008 0.000 0.987 112 E CA 1.187 57.583 56.400 -0.008 0.000 0.799 112 E CB -0.094 29.603 29.700 -0.005 0.000 0.752 112 E HN 0.043 nan 8.360 nan 0.000 0.449 113 D N -0.243 120.151 120.400 -0.010 0.000 2.178 113 D HA -0.121 4.519 4.640 0.000 0.000 0.201 113 D C 1.670 177.961 176.300 -0.016 0.000 0.980 113 D CA 1.432 55.426 54.000 -0.010 0.000 0.842 113 D CB -0.388 40.405 40.800 -0.012 0.000 0.948 113 D HN 0.314 nan 8.370 nan 0.000 0.472 114 A N 0.537 123.344 122.820 -0.023 0.000 1.930 114 A HA -0.160 4.160 4.320 0.000 0.000 0.217 114 A C 2.161 179.734 177.584 -0.018 0.000 1.175 114 A CA 1.430 53.449 52.037 -0.029 0.000 0.627 114 A CB -0.390 18.589 19.000 -0.034 0.000 0.815 114 A HN 0.137 nan 8.150 nan 0.000 0.443 115 R N -0.179 120.315 120.500 -0.011 0.000 2.062 115 R HA -0.033 4.307 4.340 0.000 0.000 0.231 115 R C 1.965 178.267 176.300 0.003 0.000 1.136 115 R CA 1.549 57.647 56.100 -0.004 0.000 0.948 115 R CB -0.441 29.857 30.300 -0.004 0.000 0.845 115 R HN 0.485 nan 8.270 nan 0.000 0.430 116 L N 0.910 122.134 121.223 0.002 0.000 2.079 116 L HA -0.203 4.137 4.340 0.000 0.000 0.210 116 L C 2.562 179.442 176.870 0.016 0.000 1.081 116 L CA 0.728 55.573 54.840 0.009 0.000 0.752 116 L CB -0.521 41.542 42.059 0.006 0.000 0.896 116 L HN 0.292 nan 8.230 nan 0.000 0.433 117 L N -0.351 120.877 121.223 0.009 0.000 2.017 117 L HA -0.196 4.144 4.340 0.000 0.000 0.208 117 L C 2.491 179.381 176.870 0.033 0.000 1.073 117 L CA 2.076 56.924 54.840 0.013 0.000 0.745 117 L CB -0.656 41.396 42.059 -0.011 0.000 0.894 117 L HN 0.130 nan 8.230 nan 0.000 0.432 118 T N -1.025 113.543 114.554 0.023 0.000 2.788 118 T HA -0.247 4.103 4.350 0.000 0.000 0.268 118 T C 1.749 176.502 174.700 0.090 0.000 1.044 118 T CA 1.592 63.724 62.100 0.053 0.000 1.139 118 T CB -0.172 68.712 68.868 0.027 0.000 0.867 118 T HN 0.479 nan 8.240 nan 0.000 0.454 119 Q N 0.896 120.727 119.800 0.051 0.000 2.020 119 Q HA -0.130 4.210 4.340 0.000 0.000 0.202 119 Q C 2.541 178.569 176.000 0.047 0.000 0.982 119 Q CA 1.299 57.126 55.803 0.039 0.000 0.838 119 Q CB -0.095 28.655 28.738 0.020 0.000 0.899 119 Q HN 0.376 nan 8.270 nan 0.000 0.423 120 R N -0.428 120.104 120.500 0.054 0.000 2.103 120 R HA -0.230 4.110 4.340 0.000 0.000 0.242 120 R C 2.423 178.768 176.300 0.075 0.000 1.142 120 R CA 1.888 58.022 56.100 0.057 0.000 0.960 120 R CB -0.489 29.845 30.300 0.057 0.000 0.858 120 R HN 0.513 nan 8.270 nan 0.000 0.439 121 H N -0.048 119.020 119.070 -0.003 0.000 2.495 121 H HA -0.051 4.505 4.556 0.000 0.000 0.287 121 H C 1.969 177.293 175.328 -0.007 0.000 1.033 121 H CA 1.224 57.268 56.048 -0.007 0.000 1.307 121 H CB 0.171 29.927 29.762 -0.010 0.000 1.401 121 H HN 0.202 nan 8.280 nan 0.000 0.555 122 R N 0.211 120.689 120.500 -0.036 0.000 2.052 122 R HA -0.042 4.298 4.340 0.000 0.000 0.224 122 R C 2.400 178.645 176.300 -0.092 0.000 1.149 122 R CA 1.088 57.133 56.100 -0.092 0.000 0.962 122 R CB -0.072 30.227 30.300 -0.002 0.000 0.856 122 R HN 0.115 nan 8.270 nan 0.000 0.433 123 V N 0.535 120.424 119.914 -0.041 0.000 2.220 123 V HA -0.084 4.036 4.120 0.000 0.000 0.246 123 V C 1.548 177.621 176.094 -0.036 0.000 1.049 123 V CA 1.839 64.121 62.300 -0.030 0.000 1.003 123 V CB -1.184 30.634 31.823 -0.008 0.000 0.634 123 V HN 0.842 nan 8.190 nan 0.000 0.444 124 G N 0.722 109.507 108.800 -0.024 0.000 2.642 124 G HA2 -0.209 3.751 3.960 0.000 0.000 0.231 124 G HA3 -0.209 3.751 3.960 0.000 0.000 0.231 124 G C -0.370 174.543 174.900 0.020 0.000 1.338 124 G CA 0.227 45.313 45.100 -0.023 0.000 0.883 124 G HN 0.941 nan 8.290 nan 0.000 0.570 125 K N -0.890 119.508 120.400 -0.003 0.000 2.579 125 K HA 0.714 5.034 4.320 0.000 0.000 0.284 125 K C -2.906 173.582 176.600 -0.188 0.000 0.990 125 K CA -1.393 54.898 56.287 0.006 0.000 0.880 125 K CB 1.914 34.482 32.500 0.113 0.000 1.488 125 K HN 0.646 nan 8.250 nan 0.000 0.425 126 P HA 0.071 nan 4.420 nan 0.000 0.273 126 P C -0.016 176.901 177.300 -0.639 0.000 1.250 126 P CA -0.272 62.433 63.100 -0.658 0.000 0.793 126 P CB 0.719 31.809 31.700 -1.016 0.000 1.011 127 Q N -0.426 119.133 119.800 -0.401 0.000 2.170 127 Q HA -0.076 4.264 4.340 0.000 0.000 0.203 127 Q C 0.126 176.057 176.000 -0.115 0.000 0.976 127 Q CA 0.656 56.341 55.803 -0.197 0.000 0.858 127 Q CB -0.457 28.222 28.738 -0.098 0.000 0.907 127 Q HN 0.453 nan 8.270 nan 0.000 0.433 128 F N 1.041 120.886 119.950 -0.175 0.000 3.027 128 F HA -0.234 4.293 4.527 0.000 0.000 0.276 128 F C -0.166 175.652 175.800 0.031 0.000 0.967 128 F CA -0.468 57.363 58.000 -0.282 0.000 0.929 128 F CB -1.309 37.380 39.000 -0.519 0.000 0.873 128 F HN 0.165 nan 8.300 nan 0.000 0.787 129 N N 0.927 119.813 118.700 0.311 0.000 2.492 129 N HA 0.313 5.053 4.740 0.000 0.000 0.289 129 N C 0.306 176.120 175.510 0.507 0.000 1.133 129 N CA -0.774 52.449 53.050 0.288 0.000 0.961 129 N CB 0.910 39.369 38.487 -0.047 0.000 1.186 129 N HN 0.304 nan 8.380 nan 0.000 0.493 130 R N 0.888 121.572 120.500 0.308 0.000 2.697 130 R HA -0.093 4.247 4.340 0.000 0.000 0.265 130 R C 0.368 176.794 176.300 0.210 0.000 1.009 130 R CA -0.068 56.092 56.100 0.101 0.000 1.099 130 R CB 0.420 30.709 30.300 -0.018 0.000 0.965 130 R HN 0.580 nan 8.270 nan 0.000 0.428 131 Q N 3.369 123.190 119.800 0.035 0.000 2.300 131 Q HA -0.103 4.237 4.340 0.000 0.000 0.280 131 Q C -0.765 175.278 176.000 0.073 0.000 1.033 131 Q CA 0.208 56.065 55.803 0.091 0.000 0.903 131 Q CB 0.679 29.419 28.738 0.004 0.000 1.195 131 Q HN 0.715 nan 8.270 nan 0.000 0.386 132 D N 1.175 121.627 120.400 0.087 0.000 3.059 132 D HA -0.251 4.389 4.640 0.000 0.000 0.220 132 D C 0.876 177.051 176.300 -0.209 0.000 1.169 132 D CA 1.475 55.386 54.000 -0.149 0.000 0.902 132 D CB -1.369 39.340 40.800 -0.151 0.000 1.116 132 D HN 0.970 nan 8.370 nan 0.000 0.417 133 H N 0.032 119.129 119.070 0.045 0.000 2.456 133 H HA -0.157 4.399 4.556 0.000 0.000 0.296 133 H C 1.767 177.109 175.328 0.023 0.000 1.079 133 H CA 1.934 58.000 56.048 0.030 0.000 1.322 133 H CB -0.696 29.112 29.762 0.078 0.000 1.388 133 H HN 0.649 nan 8.280 nan 0.000 0.538 134 H N 0.228 118.816 119.070 -0.805 0.000 2.547 134 H HA 0.192 4.748 4.556 0.000 0.000 0.272 134 H C 1.744 176.960 175.328 -0.187 0.000 0.989 134 H CA 0.500 56.270 56.048 -0.462 0.000 1.214 134 H CB 0.054 29.524 29.762 -0.487 0.000 1.389 134 H HN 0.255 nan 8.280 nan 0.000 0.577 135 K N -0.478 119.553 120.400 -0.614 0.000 2.284 135 K HA 0.105 4.425 4.320 0.000 0.000 0.198 135 K C 0.017 176.506 176.600 -0.185 0.000 1.048 135 K CA 0.288 56.343 56.287 -0.387 0.000 0.987 135 K CB 0.550 32.794 32.500 -0.427 0.000 0.800 135 K HN -0.022 nan 8.250 nan 0.000 0.486 136 K N 0.743 121.057 120.400 -0.144 0.000 2.578 136 K HA 0.193 4.513 4.320 0.000 0.000 0.250 136 K C -0.156 176.427 176.600 -0.029 0.000 0.955 136 K CA -0.222 56.021 56.287 -0.073 0.000 0.825 136 K CB 1.274 33.733 32.500 -0.068 0.000 1.151 136 K HN -0.241 nan 8.250 nan 0.000 0.432 137 K N 1.692 122.084 120.400 -0.013 0.000 2.074 137 K HA -0.225 4.095 4.320 0.000 0.000 0.209 137 K C 1.404 178.013 176.600 0.014 0.000 1.048 137 K CA 1.968 58.261 56.287 0.011 0.000 0.926 137 K CB 0.015 32.520 32.500 0.008 0.000 0.713 137 K HN 0.558 nan 8.250 nan 0.000 0.444 138 R N 0.469 120.971 120.500 0.002 0.000 2.241 138 R HA -0.040 4.300 4.340 0.000 0.000 0.224 138 R C 0.201 176.505 176.300 0.007 0.000 1.101 138 R CA 0.679 56.780 56.100 0.002 0.000 0.995 138 R CB -0.279 30.017 30.300 -0.007 0.000 0.870 138 R HN -0.133 nan 8.270 nan 0.000 0.463 139 V N 3.004 122.926 119.914 0.013 0.000 2.348 139 V HA 0.135 4.255 4.120 0.000 0.000 0.270 139 V C 0.393 176.530 176.094 0.071 0.000 1.037 139 V CA -0.547 61.768 62.300 0.026 0.000 0.872 139 V CB 1.082 32.914 31.823 0.015 0.000 1.002 139 V HN 0.452 nan 8.190 nan 0.000 0.464 140 S N 3.116 118.846 115.700 0.050 0.000 2.614 140 S HA 0.089 4.559 4.470 0.000 0.000 0.265 140 S C 1.449 176.074 174.600 0.043 0.000 1.303 140 S CA 0.466 58.696 58.200 0.050 0.000 1.000 140 S CB 1.357 64.570 63.200 0.021 0.000 0.935 140 S HN 0.745 nan 8.310 nan 0.000 0.551 141 T N 1.108 115.639 114.554 -0.038 0.000 2.881 141 T HA -0.039 4.311 4.350 0.000 0.000 0.270 141 T C 1.047 175.708 174.700 -0.064 0.000 1.068 141 T CA 1.263 63.235 62.100 -0.213 0.000 1.131 141 T CB -0.791 67.901 68.868 -0.292 0.000 0.871 141 T HN 0.787 nan 8.240 nan 0.000 0.479 142 S N 1.614 117.313 115.700 -0.001 0.000 2.626 142 S HA -0.023 4.447 4.470 0.000 0.000 0.303 142 S C -0.111 174.548 174.600 0.098 0.000 1.256 142 S CA -0.643 57.590 58.200 0.055 0.000 1.069 142 S CB -0.289 62.933 63.200 0.036 0.000 0.807 142 S HN 0.518 nan 8.310 nan 0.000 0.500 143 W N 6.868 128.157 121.300 -0.017 0.000 2.264 143 W HA 0.211 4.871 4.660 0.000 0.000 0.331 143 W C -0.231 176.282 176.519 -0.011 0.000 1.364 143 W CA -0.295 57.045 57.345 -0.007 0.000 1.253 143 W CB 0.330 29.777 29.460 -0.021 0.000 1.215 143 W HN 0.607 nan 8.180 nan 0.000 0.561 144 R N 5.056 124.952 120.500 -1.007 0.000 2.604 144 R HA 0.146 4.486 4.340 0.000 0.000 0.281 144 R C -0.639 174.984 176.300 -1.128 0.000 1.020 144 R CA -1.147 54.499 56.100 -0.756 0.000 0.899 144 R CB 2.194 32.263 30.300 -0.386 0.000 1.205 144 R HN 0.528 nan 8.270 nan 0.000 0.450 145 K N 4.045 124.095 120.400 -0.584 0.000 2.451 145 K HA 0.089 4.409 4.320 0.000 0.000 0.280 145 K C -1.850 174.578 176.600 -0.287 0.000 1.020 145 K CA -0.915 55.184 56.287 -0.313 0.000 1.008 145 K CB 0.484 32.968 32.500 -0.027 0.000 0.917 145 K HN 0.208 nan 8.250 nan 0.000 0.478 146 P HA 0.023 nan 4.420 nan 0.000 0.269 146 P C -0.594 176.667 177.300 -0.065 0.000 1.263 146 P CA -0.012 63.003 63.100 -0.141 0.000 0.813 146 P CB 0.864 32.524 31.700 -0.066 0.000 0.868 147 R N 2.262 122.720 120.500 -0.071 0.000 2.223 147 R HA 0.090 4.430 4.340 0.000 0.000 0.198 147 R C 1.383 177.667 176.300 -0.025 0.000 0.984 147 R CA 0.130 56.205 56.100 -0.041 0.000 1.018 147 R CB -0.349 29.922 30.300 -0.048 0.000 0.945 147 R HN 0.491 nan 8.270 nan 0.000 0.479 148 G N 2.137 110.920 108.800 -0.028 0.000 2.225 148 G HA2 -0.102 3.858 3.960 0.000 0.000 0.245 148 G HA3 -0.102 3.858 3.960 0.000 0.000 0.245 148 G C 0.806 175.702 174.900 -0.007 0.000 1.249 148 G CA -0.264 44.825 45.100 -0.018 0.000 0.919 148 G HN 0.140 nan 8.290 nan 0.000 0.486 149 Q N 1.712 121.510 119.800 -0.004 0.000 2.152 149 Q HA -0.117 4.223 4.340 0.000 0.000 0.206 149 Q C 2.388 178.390 176.000 0.005 0.000 0.985 149 Q CA 1.230 57.034 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 0.738 nan 8.270 nan 0.000 0.422 150 L N 0.250 121.474 121.223 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 -0.379 54.465 54.840 0.005 0.000 0.890 150 L CB 0.229 42.289 42.059 0.002 0.000 1.103 150 L HN -0.087 nan 8.230 nan 0.000 0.468 151 S N 0.944 116.648 115.700 0.006 0.000 2.784 151 S HA -0.078 4.392 4.470 0.000 0.000 0.322 151 S C 1.473 176.086 174.600 0.023 0.000 1.234 151 S CA -0.203 58.003 58.200 0.009 0.000 1.064 151 S CB 0.401 63.603 63.200 0.004 0.000 0.787 151 S HN 0.165 nan 8.310 nan 0.000 0.506 152 K N 4.322 124.737 120.400 0.026 0.000 2.057 152 K HA -0.134 4.186 4.320 0.000 0.000 0.206 152 K C 2.113 178.745 176.600 0.053 0.000 1.050 152 K CA 1.513 57.822 56.287 0.036 0.000 0.935 152 K CB -0.596 31.925 32.500 0.035 0.000 0.715 152 K HN 0.833 nan 8.250 nan 0.000 0.439 153 Q N 1.026 120.864 119.800 0.063 0.000 2.020 153 Q HA -0.139 4.201 4.340 0.000 0.000 0.202 153 Q C 2.312 178.371 176.000 0.099 0.000 0.982 153 Q CA 1.286 57.147 55.803 0.095 0.000 0.838 153 Q CB -0.015 28.793 28.738 0.117 0.000 0.899 153 Q HN 0.166 nan 8.270 nan 0.000 0.423 154 R N 0.261 120.806 120.500 0.074 0.000 2.139 154 R HA -0.166 4.174 4.340 0.000 0.000 0.243 154 R C 1.634 177.975 176.300 0.068 0.000 1.145 154 R CA 1.655 57.798 56.100 0.071 0.000 0.976 154 R CB -0.006 30.318 30.300 0.039 0.000 0.866 154 R HN 0.224 nan 8.270 nan 0.000 0.449 155 R N -1.007 119.527 120.500 0.058 0.000 2.310 155 R HA 0.087 4.427 4.340 0.000 0.000 0.202 155 R C 0.686 177.022 176.300 0.059 0.000 0.933 155 R CA 0.515 56.646 56.100 0.051 0.000 1.054 155 R CB 0.462 30.785 30.300 0.038 0.000 0.985 155 R HN 0.433 nan 8.270 nan 0.000 0.489 156 G N 1.949 110.794 108.800 0.075 0.000 2.289 156 G HA2 -0.265 3.695 3.960 0.000 0.000 0.280 156 G HA3 -0.265 3.695 3.960 0.000 0.000 0.280 156 G C -0.025 174.914 174.900 0.065 0.000 1.089 156 G CA -0.275 44.873 45.100 0.081 0.000 0.939 156 G HN 0.256 nan 8.290 nan 0.000 0.499 157 I N 0.401 121.006 120.570 0.059 0.000 2.371 157 I HA 0.163 4.333 4.170 0.000 0.000 0.290 157 I C 1.182 177.327 176.117 0.047 0.000 1.028 157 I CA -0.524 60.804 61.300 0.047 0.000 1.345 157 I CB 1.059 39.083 38.000 0.040 0.000 1.407 157 I HN 0.199 nan 8.210 nan 0.000 0.501 158 K N 5.427 125.851 120.400 0.040 0.000 2.491 158 K HA 0.060 4.380 4.320 0.000 0.000 0.279 158 K C 0.943 177.560 176.600 0.030 0.000 1.026 158 K CA 1.191 57.499 56.287 0.036 0.000 1.070 158 K CB 0.157 32.674 32.500 0.027 0.000 0.887 158 K HN 0.959 nan 8.250 nan 0.000 0.481 159 G N 4.062 112.879 108.800 0.029 0.000 2.278 159 G HA2 -0.178 3.782 3.960 0.000 0.000 0.210 159 G HA3 -0.178 3.782 3.960 0.000 0.000 0.210 159 G C 0.588 175.505 174.900 0.029 0.000 1.000 159 G CA -0.188 44.924 45.100 0.020 0.000 0.635 159 G HN 0.585 nan 8.290 nan 0.000 0.495 160 K N 1.543 121.972 120.400 0.047 0.000 2.458 160 K HA 0.445 4.765 4.320 0.000 0.000 0.194 160 K C 1.204 177.857 176.600 0.089 0.000 1.024 160 K CA 0.918 57.245 56.287 0.067 0.000 1.108 160 K CB -0.072 32.472 32.500 0.074 0.000 0.846 160 K HN 1.774 nan 8.250 nan 0.000 0.518 161 G N 1.747 110.587 108.800 0.066 0.000 2.719 161 G HA2 -0.160 3.800 3.960 0.000 0.000 0.686 161 G HA3 -0.160 3.800 3.960 0.000 0.000 0.686 161 G C -1.072 173.883 174.900 0.092 0.000 1.201 161 G CA -0.900 44.238 45.100 0.064 0.000 0.768 161 G HN 0.127 nan 8.290 nan 0.000 0.629 162 D N 0.374 120.783 120.400 0.014 0.000 2.372 162 D HA 0.450 5.090 4.640 0.000 0.000 0.243 162 D C 0.659 177.066 176.300 0.178 0.000 1.121 162 D CA 0.685 54.717 54.000 0.053 0.000 0.898 162 D CB 1.264 41.968 40.800 -0.161 0.000 1.202 162 D HN 0.351 nan 8.370 nan 0.000 0.428 163 T N 0.633 115.309 114.554 0.202 0.000 2.902 163 T HA 0.235 4.585 4.350 0.000 0.000 0.283 163 T C 0.038 174.648 174.700 -0.151 0.000 1.009 163 T CA -0.648 61.557 62.100 0.174 0.000 1.051 163 T CB 1.311 70.324 68.868 0.243 0.000 0.999 163 T HN -0.020 nan 8.240 nan 0.000 0.474 164 V N 4.616 124.188 119.914 -0.569 0.000 2.493 164 V HA 0.205 4.325 4.120 0.000 0.000 0.292 164 V C 0.464 176.389 176.094 -0.282 0.000 1.016 164 V CA 0.650 62.411 62.300 -0.897 0.000 1.097 164 V CB 0.159 31.387 31.823 -0.991 0.000 0.947 164 V HN 0.819 nan 8.190 nan 0.000 0.479 165 E N 2.450 122.573 120.200 -0.127 0.000 2.383 165 E HA 0.574 4.924 4.350 0.000 0.000 0.275 165 E C 0.593 177.264 176.600 0.118 0.000 0.918 165 E CA -0.372 56.087 56.400 0.099 0.000 0.764 165 E CB 2.105 31.967 29.700 0.271 0.000 1.252 165 E HN 0.548 nan 8.360 nan 0.000 0.449 166 A N 1.569 124.425 122.820 0.060 0.000 2.019 166 A HA -0.095 4.225 4.320 0.000 0.000 0.219 166 A C 1.892 179.505 177.584 0.049 0.000 1.164 166 A CA 1.872 53.932 52.037 0.039 0.000 0.644 166 A CB -0.870 18.140 19.000 0.016 0.000 0.805 166 A HN 0.735 nan 8.150 nan 0.000 0.449 167 G N -1.467 107.350 108.800 0.029 0.000 2.499 167 G HA2 -0.194 3.766 3.960 0.000 0.000 0.221 167 G HA3 -0.194 3.766 3.960 0.000 0.000 0.221 167 G C 1.058 175.854 174.900 -0.173 0.000 1.109 167 G CA 0.958 46.001 45.100 -0.095 0.000 0.749 167 G HN 0.500 nan 8.290 nan 0.000 0.568 168 F N 0.607 120.563 119.950 0.010 0.000 2.797 168 F HA 0.309 4.836 4.527 0.000 0.000 0.302 168 F C 1.553 177.366 175.800 0.022 0.000 1.130 168 F CA -0.322 57.705 58.000 0.046 0.000 1.387 168 F CB 0.201 39.281 39.000 0.133 0.000 1.107 168 F HN -0.178 nan 8.300 nan 0.000 0.577 169 R N 1.199 121.773 120.500 0.123 0.000 2.756 169 R HA 0.061 4.401 4.340 0.000 0.000 0.264 169 R C 0.723 177.057 176.300 0.056 0.000 1.026 169 R CA 0.143 56.285 56.100 0.070 0.000 1.121 169 R CB 0.288 30.608 30.300 0.032 0.000 0.999 169 R HN 0.195 nan 8.270 nan 0.000 0.449 170 S N 2.142 117.872 115.700 0.050 0.000 2.632 170 S HA 0.439 4.909 4.470 0.000 0.000 0.267 170 S C -2.341 172.274 174.600 0.025 0.000 1.276 170 S CA -1.367 56.857 58.200 0.040 0.000 0.998 170 S CB 0.872 64.097 63.200 0.043 0.000 0.953 170 S HN 0.285 nan 8.310 nan 0.000 0.547 171 P HA 0.200 nan 4.420 nan 0.000 0.268 171 P C 0.796 178.105 177.300 0.015 0.000 1.204 171 P CA -0.118 62.990 63.100 0.013 0.000 0.768 171 P CB 0.156 31.863 31.700 0.012 0.000 0.842 172 T N 2.702 117.263 114.554 0.011 0.000 2.597 172 T HA -0.296 4.054 4.350 0.000 0.000 0.267 172 T C 1.803 176.511 174.700 0.015 0.000 1.053 172 T CA 2.351 64.459 62.100 0.013 0.000 1.165 172 T CB -0.846 68.028 68.868 0.009 0.000 0.863 172 T HN 0.510 nan 8.240 nan 0.000 0.427 173 A N 0.072 122.899 122.820 0.012 0.000 2.009 173 A HA -0.128 4.192 4.320 0.000 0.000 0.222 173 A C 2.436 180.030 177.584 0.016 0.000 1.175 173 A CA 2.053 54.098 52.037 0.012 0.000 0.651 173 A CB -0.738 18.267 19.000 0.008 0.000 0.815 173 A HN 0.434 nan 8.150 nan 0.000 0.459 174 V N -1.293 118.633 119.914 0.019 0.000 3.523 174 V HA 0.102 4.222 4.120 0.000 0.000 0.255 174 V C 1.207 177.320 176.094 0.032 0.000 1.226 174 V CA 0.091 62.406 62.300 0.024 0.000 1.092 174 V CB -0.422 31.414 31.823 0.022 0.000 0.817 174 V HN 0.583 nan 8.190 nan 0.000 0.458 175 R N 1.009 121.526 120.500 0.029 0.000 2.504 175 R HA 0.094 4.434 4.340 0.000 0.000 0.302 175 R C 1.317 177.638 176.300 0.036 0.000 0.893 175 R CA 1.363 57.482 56.100 0.031 0.000 1.138 175 R CB -0.358 29.957 30.300 0.026 0.000 0.880 175 R HN 0.547 nan 8.270 nan 0.000 0.415 176 G N 3.253 112.077 108.800 0.041 0.000 2.234 176 G HA2 -0.278 3.682 3.960 0.000 0.000 0.235 176 G HA3 -0.278 3.682 3.960 0.000 0.000 0.235 176 G C -0.151 174.789 174.900 0.068 0.000 0.997 176 G CA 0.092 45.221 45.100 0.048 0.000 0.623 176 G HN 0.577 nan 8.290 nan 0.000 0.514 177 K N 1.439 121.882 120.400 0.071 0.000 2.401 177 K HA 0.241 4.561 4.320 0.000 0.000 0.278 177 K C 0.684 177.360 176.600 0.127 0.000 1.018 177 K CA -0.561 55.788 56.287 0.103 0.000 0.981 177 K CB 0.468 33.016 32.500 0.080 0.000 0.933 177 K HN 0.436 nan 8.250 nan 0.000 0.477 178 H N 4.897 124.010 119.070 0.072 0.000 2.836 178 H HA -0.010 4.546 4.556 0.000 0.000 0.368 178 H C -1.577 173.783 175.328 0.054 0.000 1.164 178 H CA -1.087 55.005 56.048 0.074 0.000 1.425 178 H CB 1.024 30.853 29.762 0.112 0.000 1.414 178 H HN 0.441 nan 8.280 nan 0.000 0.614 179 P HA -0.187 nan 4.420 nan 0.000 0.219 179 P C 1.440 178.789 177.300 0.081 0.000 1.146 179 P CA 1.872 64.931 63.100 -0.067 0.000 0.808 179 P CB 0.025 31.626 31.700 -0.165 0.000 0.779 180 S N -0.991 114.930 115.700 0.368 0.000 2.419 180 S HA 0.014 4.484 4.470 0.000 0.000 0.233 180 S C 1.876 176.466 174.600 -0.016 0.000 1.016 180 S CA 1.545 59.867 58.200 0.204 0.000 0.974 180 S CB -1.347 62.034 63.200 0.302 0.000 0.786 180 S HN 0.352 nan 8.310 nan 0.000 0.492 181 G N -0.284 108.539 108.800 0.040 0.000 2.231 181 G HA2 -0.157 3.803 3.960 0.000 0.000 0.206 181 G HA3 -0.157 3.803 3.960 0.000 0.000 0.206 181 G C 0.018 174.889 174.900 -0.049 0.000 0.996 181 G CA -0.258 44.802 45.100 -0.066 0.000 0.645 181 G HN 0.494 nan 8.290 nan 0.000 0.498 182 F N 1.888 121.866 119.950 0.047 0.000 2.450 182 F HA 0.455 4.982 4.527 0.000 0.000 0.339 182 F C 0.917 176.734 175.800 0.029 0.000 1.146 182 F CA -0.273 57.729 58.000 0.004 0.000 1.267 182 F CB 0.662 39.617 39.000 -0.074 0.000 1.178 182 F HN -0.088 nan 8.300 nan 0.000 0.585 183 E N 2.737 123.108 120.200 0.286 0.000 2.197 183 E HA 0.157 4.507 4.350 0.000 0.000 0.281 183 E C -0.571 176.084 176.600 0.092 0.000 0.995 183 E CA -0.380 56.110 56.400 0.151 0.000 0.808 183 E CB 1.313 31.079 29.700 0.110 0.000 1.093 183 E HN 0.582 nan 8.360 nan 0.000 0.394 184 E N 1.064 121.306 120.200 0.070 0.000 2.349 184 E HA 0.361 4.711 4.350 0.000 0.000 0.265 184 E C -0.596 176.001 176.600 -0.004 0.000 1.064 184 E CA -0.567 55.842 56.400 0.015 0.000 0.886 184 E CB 1.631 31.354 29.700 0.039 0.000 1.036 184 E HN 0.090 nan 8.360 nan 0.000 0.413 185 V N 2.633 122.523 119.914 -0.039 0.000 2.524 185 V HA 0.213 4.333 4.120 0.000 0.000 0.297 185 V C -0.292 175.764 176.094 -0.064 0.000 1.035 185 V CA -0.868 61.408 62.300 -0.039 0.000 0.867 185 V CB 1.574 33.369 31.823 -0.045 0.000 1.004 185 V HN 0.548 nan 8.190 nan 0.000 0.426 186 R N 3.185 123.649 120.500 -0.059 0.000 2.370 186 R HA 0.467 4.807 4.340 0.000 0.000 0.309 186 R C -0.861 175.326 176.300 -0.187 0.000 1.059 186 R CA 0.270 56.296 56.100 -0.123 0.000 0.981 186 R CB 0.965 31.217 30.300 -0.080 0.000 0.972 186 R HN 0.540 nan 8.270 nan 0.000 0.437 187 V N 5.916 125.674 119.914 -0.260 0.000 2.495 187 V HA 0.315 4.435 4.120 0.000 0.000 0.298 187 V C -0.126 175.763 176.094 -0.342 0.000 1.031 187 V CA -0.347 61.821 62.300 -0.220 0.000 0.871 187 V CB 1.654 33.407 31.823 -0.117 0.000 0.988 187 V HN 0.970 nan 8.190 nan 0.000 0.432 188 H N 5.799 124.863 119.070 -0.010 0.000 2.885 188 H HA 0.308 4.864 4.556 0.000 0.000 0.260 188 H C 0.408 175.732 175.328 -0.008 0.000 0.985 188 H CA 0.566 56.609 56.048 -0.007 0.000 1.210 188 H CB 0.728 30.487 29.762 -0.004 0.000 1.466 188 H HN 0.831 nan 8.280 nan 0.000 0.493 189 N N -1.376 117.374 118.700 0.083 0.000 3.261 189 N HA 0.013 4.753 4.740 0.000 0.000 0.248 189 N C 0.322 175.843 175.510 0.018 0.000 1.498 189 N CA -0.479 52.598 53.050 0.045 0.000 0.884 189 N CB 1.628 40.146 38.487 0.052 0.000 1.428 189 N HN -0.275 nan 8.380 nan 0.000 0.517 190 V N 0.535 120.455 119.914 0.009 0.000 2.392 190 V HA -0.219 3.901 4.120 0.000 0.000 0.249 190 V C 1.617 177.711 176.094 -0.000 0.000 1.059 190 V CA 1.916 64.215 62.300 -0.002 0.000 1.051 190 V CB -0.763 31.058 31.823 -0.003 0.000 0.658 190 V HN 0.653 nan 8.190 nan 0.000 0.455 191 D N 0.018 120.422 120.400 0.007 0.000 2.178 191 D HA -0.161 4.479 4.640 0.000 0.000 0.201 191 D C 1.849 178.154 176.300 0.008 0.000 0.980 191 D CA 1.259 55.263 54.000 0.007 0.000 0.842 191 D CB -0.288 40.518 40.800 0.011 0.000 0.948 191 D HN 0.441 nan 8.370 nan 0.000 0.472 192 D N 0.521 120.931 120.400 0.016 0.000 2.221 192 D HA -0.101 4.539 4.640 0.000 0.000 0.204 192 D C 2.121 178.417 176.300 -0.007 0.000 0.982 192 D CA 0.266 54.275 54.000 0.015 0.000 0.857 192 D CB -0.086 40.730 40.800 0.027 0.000 0.934 192 D HN 0.303 nan 8.370 nan 0.000 0.475 193 L N 0.461 121.675 121.223 -0.015 0.000 2.465 193 L HA -0.010 4.330 4.340 0.000 0.000 0.224 193 L C 1.100 177.956 176.870 -0.022 0.000 1.145 193 L CA 0.316 55.139 54.840 -0.028 0.000 0.834 193 L CB -0.137 41.903 42.059 -0.032 0.000 0.944 193 L HN -0.097 nan 8.230 nan 0.000 0.451 194 E N -0.009 120.183 120.200 -0.013 0.000 2.223 194 E HA 0.276 4.626 4.350 0.000 0.000 0.282 194 E C 0.852 177.448 176.600 -0.008 0.000 1.046 194 E CA 0.593 56.987 56.400 -0.009 0.000 0.857 194 E CB 0.609 30.306 29.700 -0.005 0.000 1.055 194 E HN 0.260 nan 8.360 nan 0.000 0.409 195 G N 2.757 111.552 108.800 -0.008 0.000 2.213 195 G HA2 -0.248 3.712 3.960 0.000 0.000 0.226 195 G HA3 -0.248 3.712 3.960 0.000 0.000 0.226 195 G C 0.144 175.039 174.900 -0.008 0.000 0.992 195 G CA -0.036 45.061 45.100 -0.005 0.000 0.632 195 G HN 0.504 nan 8.290 nan 0.000 0.511 196 V N 2.129 122.033 119.914 -0.017 0.000 2.508 196 V HA 0.411 4.531 4.120 0.000 0.000 0.281 196 V C 0.300 176.379 176.094 -0.025 0.000 1.041 196 V CA 0.130 62.414 62.300 -0.027 0.000 1.016 196 V CB 1.624 33.418 31.823 -0.048 0.000 0.984 196 V HN 0.369 nan 8.190 nan 0.000 0.478 197 D N 4.374 124.766 120.400 -0.013 0.000 2.441 197 D HA 0.226 4.866 4.640 0.000 0.000 0.221 197 D C 1.325 177.625 176.300 0.001 0.000 1.156 197 D CA 0.002 54.004 54.000 0.003 0.000 0.896 197 D CB 1.316 42.131 40.800 0.024 0.000 1.028 197 D HN 0.596 nan 8.370 nan 0.000 0.509 198 G N 3.308 112.096 108.800 -0.019 0.000 2.564 198 G HA2 -0.243 3.717 3.960 0.000 0.000 0.216 198 G HA3 -0.243 3.717 3.960 0.000 0.000 0.216 198 G C 1.050 175.994 174.900 0.073 0.000 1.124 198 G CA 0.259 45.335 45.100 -0.039 0.000 0.764 198 G HN 0.447 nan 8.290 nan 0.000 0.550 199 D N -0.776 119.694 120.400 0.117 0.000 2.277 199 D HA 0.042 4.682 4.640 0.000 0.000 0.209 199 D C 2.368 178.840 176.300 0.288 0.000 0.970 199 D CA 0.875 54.983 54.000 0.180 0.000 0.874 199 D CB 0.202 41.055 40.800 0.089 0.000 0.982 199 D HN 0.185 nan 8.370 nan 0.000 0.504 200 T N 0.218 114.917 114.554 0.241 0.000 3.042 200 T HA 0.116 4.466 4.350 0.000 0.000 0.245 200 T C 0.400 175.330 174.700 0.382 0.000 1.029 200 T CA 0.171 62.421 62.100 0.249 0.000 1.120 200 T CB 0.917 69.856 68.868 0.119 0.000 0.917 200 T HN 0.072 nan 8.240 nan 0.000 0.467 201 E N 0.540 120.844 120.200 0.173 0.000 2.227 201 E HA 0.733 5.083 4.350 0.000 0.000 0.268 201 E C -0.992 175.351 176.600 -0.429 0.000 0.907 201 E CA -0.906 55.493 56.400 -0.002 0.000 0.786 201 E CB 2.230 31.919 29.700 -0.019 0.000 1.191 201 E HN 0.235 nan 8.360 nan 0.000 0.411 202 A N 1.581 124.072 122.820 -0.549 0.000 2.350 202 A HA 0.675 4.995 4.320 0.000 0.000 0.318 202 A C -0.898 176.488 177.584 -0.331 0.000 1.132 202 A CA -0.668 50.949 52.037 -0.699 0.000 0.811 202 A CB 1.584 20.052 19.000 -0.886 0.000 1.313 202 A HN 0.368 nan 8.150 nan 0.000 0.454 203 V N 0.592 120.341 119.914 -0.274 0.000 2.581 203 V HA 0.626 4.746 4.120 0.000 0.000 0.303 203 V C -0.091 175.919 176.094 -0.140 0.000 1.041 203 V CA -0.626 61.569 62.300 -0.174 0.000 0.907 203 V CB 1.750 33.485 31.823 -0.146 0.000 0.994 203 V HN 0.893 nan 8.190 nan 0.000 0.442 204 R N 4.668 125.101 120.500 -0.112 0.000 2.371 204 R HA 0.547 4.887 4.340 0.000 0.000 0.312 204 R C -1.010 175.224 176.300 -0.110 0.000 0.980 204 R CA -0.534 55.513 56.100 -0.088 0.000 0.867 204 R CB 0.981 31.248 30.300 -0.056 0.000 1.163 204 R HN 0.688 nan 8.270 nan 0.000 0.492 205 I N 4.048 124.562 120.570 -0.093 0.000 2.517 205 I HA 0.134 4.304 4.170 0.000 0.000 0.285 205 I C 0.935 176.989 176.117 -0.105 0.000 1.106 205 I CA -0.086 61.151 61.300 -0.106 0.000 1.402 205 I CB 1.273 39.234 38.000 -0.063 0.000 1.399 205 I HN 0.694 nan 8.210 nan 0.000 0.535 206 A N 4.821 127.534 122.820 -0.180 0.000 2.587 206 A HA 0.003 4.323 4.320 0.000 0.000 0.233 206 A C 1.495 179.068 177.584 -0.019 0.000 1.049 206 A CA 0.507 52.478 52.037 -0.110 0.000 0.754 206 A CB 0.122 19.068 19.000 -0.090 0.000 0.977 206 A HN 0.936 nan 8.150 nan 0.000 0.509 207 S N 1.492 117.197 115.700 0.008 0.000 2.447 207 S HA -0.122 4.349 4.470 0.000 0.000 0.233 207 S C 1.462 176.080 174.600 0.030 0.000 1.006 207 S CA 1.364 59.575 58.200 0.018 0.000 0.957 207 S CB -0.170 63.043 63.200 0.022 0.000 0.773 207 S HN 0.741 nan 8.310 nan 0.000 0.507 208 K N 0.867 121.296 120.400 0.048 0.000 2.365 208 K HA 0.151 4.471 4.320 0.000 0.000 0.199 208 K C -0.027 176.602 176.600 0.048 0.000 1.045 208 K CA 0.169 56.487 56.287 0.051 0.000 0.962 208 K CB -0.144 32.396 32.500 0.067 0.000 0.759 208 K HN 0.269 nan 8.250 nan 0.000 0.469 209 V N 1.773 121.716 119.914 0.050 0.000 2.673 209 V HA 0.023 4.143 4.120 0.000 0.000 0.303 209 V C 0.999 177.108 176.094 0.025 0.000 1.046 209 V CA -0.171 62.153 62.300 0.040 0.000 1.126 209 V CB 0.875 32.716 31.823 0.029 0.000 0.934 209 V HN 0.268 nan 8.190 nan 0.000 0.487 210 G N 2.784 111.597 108.800 0.022 0.000 2.562 210 G HA2 0.461 4.421 3.960 0.000 0.000 0.275 210 G HA3 0.461 4.421 3.960 0.000 0.000 0.275 210 G C 1.043 175.950 174.900 0.013 0.000 1.196 210 G CA -0.023 45.087 45.100 0.017 0.000 0.908 210 G HN 1.015 nan 8.290 nan 0.000 0.524 211 A N 0.453 123.280 122.820 0.012 0.000 1.927 211 A HA -0.173 4.147 4.320 0.000 0.000 0.220 211 A C 2.340 179.928 177.584 0.006 0.000 1.185 211 A CA 2.134 54.177 52.037 0.010 0.000 0.639 211 A CB -0.533 18.474 19.000 0.011 0.000 0.820 211 A HN 0.714 nan 8.150 nan 0.000 0.451 212 R N -0.301 120.202 120.500 0.006 0.000 2.080 212 R HA -0.188 4.152 4.340 0.000 0.000 0.236 212 R C 2.305 178.607 176.300 0.003 0.000 1.137 212 R CA 2.128 58.230 56.100 0.004 0.000 0.943 212 R CB -0.311 29.992 30.300 0.005 0.000 0.846 212 R HN 0.524 nan 8.270 nan 0.000 0.431 213 K N -0.011 120.392 120.400 0.006 0.000 2.217 213 K HA -0.093 4.227 4.320 0.000 0.000 0.202 213 K C 2.203 178.803 176.600 0.000 0.000 1.051 213 K CA 0.904 57.194 56.287 0.005 0.000 0.952 213 K CB 0.093 32.600 32.500 0.012 0.000 0.736 213 K HN 0.159 nan 8.250 nan 0.000 0.453 214 R N 0.614 121.114 120.500 -0.000 0.000 2.070 214 R HA -0.171 4.169 4.340 0.000 0.000 0.232 214 R C 2.264 178.556 176.300 -0.013 0.000 1.138 214 R CA 1.944 58.040 56.100 -0.007 0.000 0.936 214 R CB -0.302 29.996 30.300 -0.003 0.000 0.839 214 R HN 0.344 nan 8.270 nan 0.000 0.429 215 E N 0.733 120.927 120.200 -0.010 0.000 2.086 215 E HA -0.283 4.067 4.350 0.000 0.000 0.200 215 E C 2.016 178.606 176.600 -0.016 0.000 1.012 215 E CA 1.625 58.016 56.400 -0.014 0.000 0.812 215 E CB 0.076 29.770 29.700 -0.009 0.000 0.743 215 E HN 0.260 nan 8.360 nan 0.000 0.453 216 R N 0.032 120.524 120.500 -0.012 0.000 2.070 216 R HA -0.109 4.231 4.340 0.000 0.000 0.232 216 R C 2.627 178.917 176.300 -0.018 0.000 1.138 216 R CA 1.742 57.835 56.100 -0.013 0.000 0.936 216 R CB -0.435 29.860 30.300 -0.008 0.000 0.839 216 R HN 0.293 nan 8.270 nan 0.000 0.429 217 I N 1.030 121.589 120.570 -0.018 0.000 2.151 217 I HA -0.303 3.867 4.170 0.000 0.000 0.243 217 I C 2.253 178.349 176.117 -0.036 0.000 1.080 217 I CA 1.551 62.835 61.300 -0.026 0.000 1.339 217 I CB -0.408 37.576 38.000 -0.026 0.000 1.039 217 I HN 0.275 nan 8.210 nan 0.000 0.409 218 E N 0.721 120.898 120.200 -0.038 0.000 2.070 218 E HA -0.294 4.056 4.350 0.000 0.000 0.197 218 E C 2.058 178.629 176.600 -0.048 0.000 1.004 218 E CA 1.939 58.310 56.400 -0.048 0.000 0.805 218 E CB -0.151 29.520 29.700 -0.048 0.000 0.744 218 E HN 0.670 nan 8.360 nan 0.000 0.451 219 E N 0.680 120.857 120.200 -0.038 0.000 2.152 219 E HA -0.199 4.151 4.350 0.000 0.000 0.192 219 E C 1.920 178.500 176.600 -0.033 0.000 0.983 219 E CA 1.062 57.441 56.400 -0.035 0.000 0.818 219 E CB -0.069 29.614 29.700 -0.028 0.000 0.758 219 E HN 0.079 nan 8.360 nan 0.000 0.467 220 E N 1.132 121.314 120.200 -0.031 0.000 2.150 220 E HA -0.085 4.266 4.350 0.000 0.000 0.193 220 E C 1.929 178.508 176.600 -0.036 0.000 0.985 220 E CA 1.306 57.688 56.400 -0.029 0.000 0.814 220 E CB -0.181 29.505 29.700 -0.024 0.000 0.752 220 E HN 0.404 nan 8.360 nan 0.000 0.466 221 A N 0.750 123.543 122.820 -0.045 0.000 1.873 221 A HA -0.232 4.088 4.320 0.000 0.000 0.215 221 A C 2.174 179.723 177.584 -0.058 0.000 1.186 221 A CA 1.734 53.737 52.037 -0.058 0.000 0.616 221 A CB -0.701 18.255 19.000 -0.073 0.000 0.823 221 A HN 0.420 nan 8.150 nan 0.000 0.442 222 E N -0.216 119.951 120.200 -0.055 0.000 2.118 222 E HA -0.252 4.098 4.350 0.000 0.000 0.195 222 E C 1.165 177.742 176.600 -0.038 0.000 0.992 222 E CA 1.415 57.785 56.400 -0.050 0.000 0.804 222 E CB -0.187 29.485 29.700 -0.048 0.000 0.741 222 E HN 0.523 nan 8.360 nan 0.000 0.458 223 D N -0.006 120.375 120.400 -0.033 0.000 2.178 223 D HA -0.116 4.524 4.640 0.000 0.000 0.201 223 D C 1.301 177.587 176.300 -0.024 0.000 0.980 223 D CA 1.248 55.233 54.000 -0.025 0.000 0.842 223 D CB -0.017 40.770 40.800 -0.022 0.000 0.948 223 D HN 0.291 nan 8.370 nan 0.000 0.472 224 A N -0.239 122.564 122.820 -0.030 0.000 2.337 224 A HA 0.437 4.757 4.320 0.000 0.000 0.227 224 A C 1.486 179.051 177.584 -0.031 0.000 1.259 224 A CA 0.672 52.692 52.037 -0.028 0.000 0.870 224 A CB -0.225 18.756 19.000 -0.031 0.000 0.927 224 A HN 0.170 nan 8.150 nan 0.000 0.497 225 G N -0.119 108.662 108.800 -0.032 0.000 2.273 225 G HA2 -0.232 3.728 3.960 0.000 0.000 0.280 225 G HA3 -0.232 3.728 3.960 0.000 0.000 0.280 225 G C -0.100 174.769 174.900 -0.052 0.000 1.047 225 G CA 0.568 45.650 45.100 -0.030 0.000 0.869 225 G HN 0.555 nan 8.290 nan 0.000 0.502 226 I N -0.160 120.362 120.570 -0.081 0.000 2.362 226 I HA 0.379 4.549 4.170 0.000 0.000 0.289 226 I C 0.783 176.800 176.117 -0.167 0.000 0.994 226 I CA -1.036 60.180 61.300 -0.139 0.000 1.158 226 I CB 1.562 39.484 38.000 -0.131 0.000 1.315 226 I HN 0.219 nan 8.210 nan 0.000 0.451 227 R N 5.376 125.724 120.500 -0.253 0.000 2.490 227 R HA 0.472 4.812 4.340 0.000 0.000 0.280 227 R C -1.288 174.868 176.300 -0.240 0.000 1.077 227 R CA -0.297 55.664 56.100 -0.231 0.000 1.065 227 R CB 1.099 31.238 30.300 -0.267 0.000 1.003 227 R HN 0.458 nan 8.270 nan 0.000 0.470 228 V N 7.146 126.960 119.914 -0.166 0.000 2.347 228 V HA 0.113 4.233 4.120 0.000 0.000 0.280 228 V C 1.273 177.296 176.094 -0.118 0.000 1.021 228 V CA -0.460 61.755 62.300 -0.141 0.000 0.847 228 V CB 1.485 33.246 31.823 -0.104 0.000 0.990 228 V HN 0.876 nan 8.190 nan 0.000 0.444 229 L N 3.523 124.668 121.223 -0.130 0.000 2.079 229 L HA -0.072 4.268 4.340 0.000 0.000 0.210 229 L C 1.191 178.060 176.870 -0.003 0.000 1.081 229 L CA 1.149 55.937 54.840 -0.087 0.000 0.752 229 L CB -0.164 41.829 42.059 -0.110 0.000 0.896 229 L HN 0.868 nan 8.230 nan 0.000 0.433 230 N N -0.037 118.660 118.700 -0.005 0.000 2.976 230 N HA 0.266 5.006 4.740 0.000 0.000 0.255 230 N C -2.782 172.745 175.510 0.029 0.000 1.312 230 N CA -1.466 51.606 53.050 0.037 0.000 0.897 230 N CB 0.274 38.778 38.487 0.029 0.000 1.184 230 N HN 0.063 nan 8.380 nan 0.000 0.497 231 P HA 0.212 nan 4.420 nan 0.000 0.279 231 P C -0.323 176.982 177.300 0.008 0.000 1.252 231 P CA -0.070 63.006 63.100 -0.039 0.000 0.811 231 P CB 1.081 32.693 31.700 -0.146 0.000 1.035 232 T N 1.692 116.222 114.554 -0.040 0.000 2.897 232 T HA 0.250 4.600 4.350 0.000 0.000 0.294 232 T C -0.432 174.226 174.700 -0.069 0.000 1.004 232 T CA 0.402 62.518 62.100 0.027 0.000 1.106 232 T CB -0.163 68.707 68.868 0.004 0.000 0.949 232 T HN 0.179 nan 8.240 nan 0.000 0.520 233 Y N 1.836 122.135 120.300 -0.003 0.000 2.335 233 Y HA 0.491 5.041 4.550 0.000 0.000 0.339 233 Y C 0.155 176.054 175.900 -0.001 0.000 0.987 233 Y CA -0.738 57.362 58.100 -0.001 0.000 1.140 233 Y CB 0.903 39.364 38.460 0.001 0.000 1.173 233 Y HN 0.300 nan 8.280 nan 0.000 0.486 234 V N 3.209 123.155 119.914 0.053 0.000 2.769 234 V HA 0.357 4.477 4.120 0.000 0.000 0.312 234 V C -0.673 175.449 176.094 0.046 0.000 1.058 234 V CA -1.393 60.932 62.300 0.040 0.000 0.952 234 V CB 1.927 33.751 31.823 0.002 0.000 1.019 234 V HN 0.578 nan 8.190 nan 0.000 0.445 235 E N 2.425 122.649 120.200 0.040 0.000 2.166 235 E HA 0.485 4.835 4.350 0.000 0.000 0.279 235 E C -0.492 176.121 176.600 0.021 0.000 1.095 235 E CA 0.052 56.473 56.400 0.034 0.000 0.888 235 E CB 0.878 30.595 29.700 0.028 0.000 1.041 235 E HN 0.381 nan 8.360 nan 0.000 0.414 236 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