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 1q7y_1_Z 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 0.019 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 1.431 121.645 120.200 0.023 0.000 2.359 96 E HA 0.737 5.087 4.350 0.000 0.000 0.266 96 E C -1.097 175.532 176.600 0.048 0.000 0.920 96 E CA -1.157 55.263 56.400 0.034 0.000 0.788 96 E CB 1.555 31.274 29.700 0.032 0.000 1.279 96 E HN 0.140 nan 8.360 nan 0.000 0.438 97 L N 1.641 122.910 121.223 0.077 0.000 2.349 97 L HA 0.291 4.631 4.340 0.000 0.000 0.275 97 L C 0.014 176.964 176.870 0.134 0.000 1.115 97 L CA -0.442 54.477 54.840 0.132 0.000 0.820 97 L CB 0.807 42.988 42.059 0.204 0.000 1.135 97 L HN 0.472 nan 8.230 nan 0.000 0.445 98 Q N 2.261 122.095 119.800 0.057 0.000 2.331 98 Q HA 0.555 4.895 4.340 0.000 0.000 0.272 98 Q C -0.895 174.905 176.000 -0.334 0.000 1.062 98 Q CA -0.656 55.103 55.803 -0.074 0.000 0.806 98 Q CB 2.627 31.331 28.738 -0.058 0.000 1.312 98 Q HN 0.718 nan 8.270 nan 0.000 0.431 99 A N 2.623 125.090 122.820 -0.589 0.000 2.327 99 A HA 0.538 4.858 4.320 0.000 0.000 0.283 99 A C 0.090 177.441 177.584 -0.389 0.000 1.127 99 A CA -0.381 51.131 52.037 -0.876 0.000 0.810 99 A CB 0.517 18.906 19.000 -1.019 0.000 1.066 99 A HN 0.617 nan 8.150 nan 0.000 0.492 100 R N 0.869 121.184 120.500 -0.308 0.000 2.679 100 R HA 0.471 4.811 4.340 0.000 0.000 0.269 100 R C 0.952 177.165 176.300 -0.145 0.000 1.076 100 R CA 0.956 56.953 56.100 -0.172 0.000 1.160 100 R CB 0.363 30.587 30.300 -0.126 0.000 1.054 100 R HN 1.551 nan 8.270 nan 0.000 0.507 101 G N 0.660 109.398 108.800 -0.104 0.000 2.855 101 G HA2 -0.273 3.687 3.960 0.000 0.000 0.352 101 G HA3 -0.273 3.687 3.960 0.000 0.000 0.352 101 G C -0.252 174.597 174.900 -0.085 0.000 1.415 101 G CA -0.803 44.242 45.100 -0.091 0.000 0.871 101 G HN 0.515 nan 8.290 nan 0.000 0.543 102 L N 1.424 122.601 121.223 -0.077 0.000 2.376 102 L HA 0.183 4.523 4.340 0.000 0.000 0.250 102 L C 2.113 178.945 176.870 -0.062 0.000 1.335 102 L CA 0.186 54.992 54.840 -0.057 0.000 1.214 102 L CB -0.599 41.433 42.059 -0.046 0.000 1.395 102 L HN 0.713 nan 8.230 nan 0.000 0.424 103 T N -0.302 114.217 114.554 -0.058 0.000 2.737 103 T HA -0.116 4.234 4.350 0.000 0.000 0.265 103 T C 1.662 176.361 174.700 -0.002 0.000 1.038 103 T CA 1.242 63.316 62.100 -0.044 0.000 1.144 103 T CB 0.061 68.903 68.868 -0.043 0.000 0.866 103 T HN 0.469 nan 8.240 nan 0.000 0.434 104 E N 1.282 121.488 120.200 0.010 0.000 2.401 104 E HA 0.014 4.364 4.350 0.000 0.000 0.199 104 E C 0.898 177.538 176.600 0.067 0.000 1.023 104 E CA 0.305 56.727 56.400 0.035 0.000 0.859 104 E CB -0.197 29.517 29.700 0.023 0.000 0.780 104 E HN 0.464 nan 8.360 nan 0.000 0.523 105 K N 1.352 121.799 120.400 0.077 0.000 2.484 105 K HA 0.014 4.334 4.320 0.000 0.000 0.280 105 K C -0.410 176.389 176.600 0.330 0.000 1.013 105 K CA 0.586 56.970 56.287 0.163 0.000 1.029 105 K CB 0.451 33.038 32.500 0.145 0.000 0.902 105 K HN -0.177 nan 8.250 nan 0.000 0.481 106 T N 6.188 120.871 114.554 0.216 0.000 2.856 106 T HA 0.424 4.774 4.350 0.000 0.000 0.283 106 T C -2.481 172.049 174.700 -0.284 0.000 1.008 106 T CA -1.351 60.758 62.100 0.015 0.000 0.997 106 T CB 1.773 70.618 68.868 -0.040 0.000 0.992 106 T HN 0.540 nan 8.240 nan 0.000 0.454 107 P HA 0.304 nan 4.420 nan 0.000 0.282 107 P C -1.331 175.733 177.300 -0.393 0.000 1.259 107 P CA -0.603 61.950 63.100 -0.913 0.000 0.826 107 P CB 0.898 31.719 31.700 -1.465 0.000 1.064 108 D N 2.441 122.700 120.400 -0.235 0.000 2.274 108 D HA 0.333 4.973 4.640 0.000 0.000 0.239 108 D C -0.453 175.773 176.300 -0.123 0.000 1.104 108 D CA -0.333 53.585 54.000 -0.137 0.000 0.840 108 D CB 1.073 41.826 40.800 -0.078 0.000 1.100 108 D HN 0.248 nan 8.370 nan 0.000 0.477 109 L N 1.152 122.311 121.223 -0.106 0.000 2.303 109 L HA 0.372 4.712 4.340 0.000 0.000 0.266 109 L C 0.911 177.748 176.870 -0.055 0.000 1.011 109 L CA -1.116 53.675 54.840 -0.081 0.000 0.818 109 L CB 1.901 43.909 42.059 -0.085 0.000 1.326 109 L HN 0.490 nan 8.230 nan 0.000 0.435 110 S N -1.581 114.095 115.700 -0.041 0.000 2.614 110 S HA 0.094 4.564 4.470 0.000 0.000 0.265 110 S C 0.486 175.069 174.600 -0.029 0.000 1.303 110 S CA -0.694 57.488 58.200 -0.030 0.000 1.000 110 S CB 0.940 64.126 63.200 -0.022 0.000 0.935 110 S HN 0.607 nan 8.310 nan 0.000 0.551 111 D N 0.675 121.060 120.400 -0.024 0.000 2.182 111 D HA -0.141 4.499 4.640 0.000 0.000 0.201 111 D C 1.665 177.954 176.300 -0.019 0.000 0.986 111 D CA 1.641 55.627 54.000 -0.022 0.000 0.847 111 D CB -0.139 40.650 40.800 -0.017 0.000 0.942 111 D HN 0.786 nan 8.370 nan 0.000 0.467 112 E N 1.057 121.247 120.200 -0.017 0.000 2.028 112 E HA -0.133 4.217 4.350 0.000 0.000 0.190 112 E C 1.437 178.029 176.600 -0.014 0.000 0.984 112 E CA 1.187 57.579 56.400 -0.013 0.000 0.800 112 E CB -0.061 29.632 29.700 -0.011 0.000 0.758 112 E HN 0.010 nan 8.360 nan 0.000 0.448 113 D N 0.138 120.528 120.400 -0.018 0.000 2.106 113 D HA -0.182 4.458 4.640 0.000 0.000 0.191 113 D C 1.785 178.072 176.300 -0.022 0.000 0.997 113 D CA 1.936 55.925 54.000 -0.019 0.000 0.834 113 D CB -0.613 40.172 40.800 -0.024 0.000 0.956 113 D HN 0.328 nan 8.370 nan 0.000 0.448 114 A N 0.447 123.248 122.820 -0.031 0.000 1.978 114 A HA -0.214 4.106 4.320 0.000 0.000 0.220 114 A C 2.132 179.702 177.584 -0.025 0.000 1.170 114 A CA 1.786 53.801 52.037 -0.036 0.000 0.636 114 A CB -0.526 18.448 19.000 -0.044 0.000 0.810 114 A HN 0.187 nan 8.150 nan 0.000 0.448 115 R N -0.302 120.187 120.500 -0.017 0.000 2.073 115 R HA 0.030 4.370 4.340 0.000 0.000 0.229 115 R C 1.813 178.112 176.300 -0.002 0.000 1.120 115 R CA 1.269 57.363 56.100 -0.009 0.000 0.967 115 R CB -0.344 29.951 30.300 -0.008 0.000 0.862 115 R HN 0.491 nan 8.270 nan 0.000 0.436 116 L N 0.777 121.999 121.223 -0.002 0.000 2.141 116 L HA -0.132 4.208 4.340 0.000 0.000 0.209 116 L C 2.433 179.310 176.870 0.012 0.000 1.094 116 L CA 0.512 55.355 54.840 0.005 0.000 0.763 116 L CB -0.373 41.687 42.059 0.003 0.000 0.908 116 L HN 0.283 nan 8.230 nan 0.000 0.437 117 L N -0.522 120.703 121.223 0.004 0.000 2.093 117 L HA -0.143 4.197 4.340 0.000 0.000 0.208 117 L C 2.384 179.269 176.870 0.024 0.000 1.085 117 L CA 1.828 56.674 54.840 0.010 0.000 0.755 117 L CB -0.498 41.554 42.059 -0.011 0.000 0.904 117 L HN 0.060 nan 8.230 nan 0.000 0.435 118 T N -0.983 113.576 114.554 0.008 0.000 2.915 118 T HA -0.191 4.160 4.350 0.000 0.000 0.269 118 T C 1.719 176.465 174.700 0.076 0.000 1.071 118 T CA 1.424 63.537 62.100 0.021 0.000 1.132 118 T CB -0.045 68.822 68.868 -0.003 0.000 0.878 118 T HN 0.474 nan 8.240 nan 0.000 0.479 119 Q N 0.904 120.733 119.800 0.050 0.000 2.020 119 Q HA -0.072 4.268 4.340 0.000 0.000 0.198 119 Q C 2.541 178.576 176.000 0.058 0.000 0.974 119 Q CA 1.085 56.915 55.803 0.046 0.000 0.829 119 Q CB -0.061 28.692 28.738 0.024 0.000 0.894 119 Q HN 0.372 nan 8.270 nan 0.000 0.433 120 R N -0.319 120.217 120.500 0.060 0.000 2.091 120 R HA -0.234 4.106 4.340 0.000 0.000 0.238 120 R C 2.416 178.768 176.300 0.086 0.000 1.136 120 R CA 1.807 57.944 56.100 0.061 0.000 0.959 120 R CB -0.600 29.734 30.300 0.056 0.000 0.856 120 R HN 0.501 nan 8.270 nan 0.000 0.437 121 H N 0.684 119.754 119.070 0.001 0.000 2.353 121 H HA -0.128 4.428 4.556 0.000 0.000 0.300 121 H C 2.115 177.442 175.328 -0.002 0.000 1.090 121 H CA 1.933 57.979 56.048 -0.003 0.000 1.327 121 H CB -0.050 29.710 29.762 -0.004 0.000 1.383 121 H HN 0.227 nan 8.280 nan 0.000 0.508 122 R N 0.448 120.999 120.500 0.085 0.000 2.064 122 R HA -0.098 4.242 4.340 0.000 0.000 0.228 122 R C 2.517 178.791 176.300 -0.043 0.000 1.144 122 R CA 1.740 57.843 56.100 0.004 0.000 0.932 122 R CB -0.356 29.978 30.300 0.057 0.000 0.833 122 R HN 0.195 nan 8.270 nan 0.000 0.429 123 V N 0.455 120.364 119.914 -0.008 0.000 2.287 123 V HA -0.104 4.016 4.120 0.000 0.000 0.248 123 V C 1.657 177.740 176.094 -0.020 0.000 1.053 123 V CA 1.718 64.012 62.300 -0.009 0.000 1.027 123 V CB -1.313 30.515 31.823 0.008 0.000 0.646 123 V HN 0.872 nan 8.190 nan 0.000 0.447 124 G N 0.866 109.655 108.800 -0.020 0.000 2.598 124 G HA2 -0.231 3.729 3.960 0.000 0.000 0.244 124 G HA3 -0.231 3.729 3.960 0.000 0.000 0.244 124 G C -0.276 174.635 174.900 0.018 0.000 1.302 124 G CA 0.296 45.379 45.100 -0.028 0.000 0.903 124 G HN 0.939 nan 8.290 nan 0.000 0.575 125 K N -1.009 119.385 120.400 -0.011 0.000 2.607 125 K HA 0.658 4.978 4.320 0.000 0.000 0.287 125 K C -3.076 173.408 176.600 -0.194 0.000 0.996 125 K CA -1.256 55.027 56.287 -0.008 0.000 0.876 125 K CB 1.734 34.289 32.500 0.092 0.000 1.496 125 K HN 0.677 nan 8.250 nan 0.000 0.415 126 P HA 0.108 nan 4.420 nan 0.000 0.274 126 P C -0.005 176.914 177.300 -0.636 0.000 1.237 126 P CA -0.286 62.401 63.100 -0.687 0.000 0.793 126 P CB 0.920 31.958 31.700 -1.104 0.000 0.977 127 Q N -0.074 119.492 119.800 -0.390 0.000 2.234 127 Q HA -0.104 4.236 4.340 0.000 0.000 0.206 127 Q C 0.153 176.087 176.000 -0.111 0.000 0.980 127 Q CA 0.736 56.423 55.803 -0.193 0.000 0.869 127 Q CB -0.530 28.141 28.738 -0.112 0.000 0.912 127 Q HN 0.467 nan 8.270 nan 0.000 0.436 128 F N 0.697 120.499 119.950 -0.246 0.000 3.079 128 F HA -0.257 4.270 4.527 0.000 0.000 0.274 128 F C -0.023 175.735 175.800 -0.070 0.000 0.940 128 F CA -0.301 57.458 58.000 -0.402 0.000 0.932 128 F CB -1.437 37.143 39.000 -0.700 0.000 0.891 128 F HN 0.158 nan 8.300 nan 0.000 0.722 129 N N 1.117 119.956 118.700 0.232 0.000 2.513 129 N HA 0.172 4.912 4.740 0.000 0.000 0.274 129 N C 0.442 176.260 175.510 0.513 0.000 1.189 129 N CA -0.562 52.637 53.050 0.248 0.000 0.975 129 N CB 0.643 39.094 38.487 -0.061 0.000 1.157 129 N HN 0.293 nan 8.380 nan 0.000 0.465 130 R N 1.703 122.433 120.500 0.384 0.000 2.502 130 R HA -0.088 4.252 4.340 0.000 0.000 0.292 130 R C 0.443 176.905 176.300 0.270 0.000 0.998 130 R CA -0.115 56.121 56.100 0.226 0.000 1.056 130 R CB 0.307 30.657 30.300 0.084 0.000 0.939 130 R HN 0.570 nan 8.270 nan 0.000 0.411 131 Q N 4.016 123.899 119.800 0.138 0.000 2.348 131 Q HA -0.219 4.121 4.340 0.000 0.000 0.331 131 Q C -0.672 175.391 176.000 0.105 0.000 1.099 131 Q CA 0.658 56.543 55.803 0.138 0.000 1.021 131 Q CB 0.404 29.166 28.738 0.040 0.000 1.166 131 Q HN 0.741 nan 8.270 nan 0.000 0.393 132 D N 0.728 121.187 120.400 0.099 0.000 3.039 132 D HA -0.263 4.377 4.640 0.000 0.000 0.222 132 D C 0.853 177.018 176.300 -0.224 0.000 1.179 132 D CA 1.558 55.465 54.000 -0.154 0.000 0.880 132 D CB -1.489 39.227 40.800 -0.141 0.000 1.115 132 D HN 0.950 nan 8.370 nan 0.000 0.416 133 H N -0.184 118.934 119.070 0.081 0.000 2.518 133 H HA -0.130 4.426 4.556 0.000 0.000 0.289 133 H C 1.473 176.831 175.328 0.052 0.000 1.051 133 H CA 1.773 57.859 56.048 0.063 0.000 1.280 133 H CB -0.479 29.352 29.762 0.115 0.000 1.380 133 H HN 0.628 nan 8.280 nan 0.000 0.566 134 H N -0.818 117.904 119.070 -0.580 0.000 2.529 134 H HA 0.354 4.910 4.556 0.000 0.000 0.277 134 H C 1.358 176.594 175.328 -0.153 0.000 1.004 134 H CA -0.447 55.393 56.048 -0.346 0.000 1.167 134 H CB 0.298 29.781 29.762 -0.466 0.000 1.445 134 H HN 0.187 nan 8.280 nan 0.000 0.554 135 K N -0.366 119.701 120.400 -0.554 0.000 2.360 135 K HA 0.186 4.506 4.320 0.000 0.000 0.196 135 K C -0.254 176.242 176.600 -0.174 0.000 1.049 135 K CA 0.048 56.120 56.287 -0.358 0.000 1.049 135 K CB 0.714 32.976 32.500 -0.396 0.000 0.881 135 K HN -0.049 nan 8.250 nan 0.000 0.542 136 K N 0.438 120.758 120.400 -0.133 0.000 2.535 136 K HA 0.219 4.539 4.320 0.000 0.000 0.251 136 K C -0.286 176.301 176.600 -0.021 0.000 0.942 136 K CA -0.257 55.992 56.287 -0.063 0.000 0.798 136 K CB 1.497 33.962 32.500 -0.058 0.000 1.267 136 K HN -0.258 nan 8.250 nan 0.000 0.434 137 K N 1.458 121.855 120.400 -0.006 0.000 2.155 137 K HA -0.088 4.232 4.320 0.000 0.000 0.203 137 K C 1.284 177.895 176.600 0.019 0.000 1.052 137 K CA 1.217 57.513 56.287 0.016 0.000 0.948 137 K CB 0.108 32.615 32.500 0.013 0.000 0.728 137 K HN 0.500 nan 8.250 nan 0.000 0.448 138 R N 0.507 121.011 120.500 0.007 0.000 2.316 138 R HA 0.028 4.368 4.340 0.000 0.000 0.202 138 R C 0.012 176.319 176.300 0.011 0.000 1.029 138 R CA 0.367 56.471 56.100 0.006 0.000 1.018 138 R CB -0.126 30.172 30.300 -0.002 0.000 0.888 138 R HN -0.149 nan 8.270 nan 0.000 0.471 139 V N 2.435 122.360 119.914 0.019 0.000 2.370 139 V HA 0.199 4.319 4.120 0.000 0.000 0.279 139 V C 0.324 176.461 176.094 0.071 0.000 1.029 139 V CA -0.643 61.676 62.300 0.032 0.000 0.870 139 V CB 1.377 33.215 31.823 0.026 0.000 0.984 139 V HN 0.446 nan 8.190 nan 0.000 0.451 140 S N 2.993 118.729 115.700 0.060 0.000 2.730 140 S HA 0.220 4.690 4.470 0.000 0.000 0.284 140 S C 1.258 175.897 174.600 0.065 0.000 1.153 140 S CA 0.322 58.561 58.200 0.065 0.000 0.995 140 S CB 1.496 64.716 63.200 0.033 0.000 1.058 140 S HN 0.648 nan 8.310 nan 0.000 0.552 141 T N 0.939 115.484 114.554 -0.015 0.000 2.915 141 T HA -0.008 4.342 4.350 0.000 0.000 0.269 141 T C 1.048 175.739 174.700 -0.015 0.000 1.071 141 T CA 1.302 63.312 62.100 -0.150 0.000 1.132 141 T CB -0.786 67.942 68.868 -0.233 0.000 0.878 141 T HN 0.758 nan 8.240 nan 0.000 0.479 142 S N 1.913 117.629 115.700 0.026 0.000 2.784 142 S HA -0.068 4.402 4.470 0.000 0.000 0.322 142 S C -0.166 174.514 174.600 0.132 0.000 1.234 142 S CA -0.496 57.748 58.200 0.074 0.000 1.064 142 S CB -0.294 62.934 63.200 0.046 0.000 0.787 142 S HN 0.513 nan 8.310 nan 0.000 0.506 143 W N 7.458 128.751 121.300 -0.012 0.000 2.308 143 W HA 0.230 4.890 4.660 0.000 0.000 0.324 143 W C -0.358 176.158 176.519 -0.004 0.000 1.387 143 W CA -0.475 56.870 57.345 0.001 0.000 1.250 143 W CB 0.327 29.781 29.460 -0.010 0.000 1.257 143 W HN 0.587 nan 8.180 nan 0.000 0.554 144 R N 5.229 125.311 120.500 -0.696 0.000 2.686 144 R HA 0.179 4.519 4.340 0.000 0.000 0.283 144 R C -0.446 175.226 176.300 -1.046 0.000 0.978 144 R CA -1.123 54.593 56.100 -0.639 0.000 0.897 144 R CB 2.093 32.208 30.300 -0.309 0.000 1.192 144 R HN 0.534 nan 8.270 nan 0.000 0.457 145 K N 4.343 124.330 120.400 -0.689 0.000 2.447 145 K HA 0.109 4.429 4.320 0.000 0.000 0.281 145 K C -1.901 174.487 176.600 -0.354 0.000 1.031 145 K CA -0.964 55.028 56.287 -0.491 0.000 1.019 145 K CB 0.449 32.851 32.500 -0.165 0.000 0.918 145 K HN 0.213 nan 8.250 nan 0.000 0.476 146 P HA 0.020 nan 4.420 nan 0.000 0.265 146 P C -0.510 176.731 177.300 -0.099 0.000 1.222 146 P CA 0.046 63.040 63.100 -0.178 0.000 0.767 146 P CB 0.763 32.397 31.700 -0.111 0.000 0.801 147 R N 2.183 122.631 120.500 -0.088 0.000 2.237 147 R HA 0.101 4.441 4.340 0.000 0.000 0.195 147 R C 1.336 177.615 176.300 -0.035 0.000 0.956 147 R CA 0.050 56.117 56.100 -0.055 0.000 1.029 147 R CB -0.062 30.202 30.300 -0.059 0.000 0.972 147 R HN 0.515 nan 8.270 nan 0.000 0.493 148 G N 2.270 111.049 108.800 -0.035 0.000 2.202 148 G HA2 -0.116 3.844 3.960 0.000 0.000 0.251 148 G HA3 -0.116 3.844 3.960 0.000 0.000 0.251 148 G C 0.840 175.732 174.900 -0.012 0.000 1.219 148 G CA -0.230 44.856 45.100 -0.023 0.000 0.943 148 G HN 0.186 nan 8.290 nan 0.000 0.465 149 Q N 1.680 121.474 119.800 -0.009 0.000 2.308 149 Q HA -0.118 4.222 4.340 0.000 0.000 0.209 149 Q C 1.798 177.799 176.000 0.000 0.000 0.985 149 Q CA 1.060 56.861 55.803 -0.003 0.000 0.881 149 Q CB -0.017 28.719 28.738 -0.003 0.000 0.917 149 Q HN 0.716 nan 8.270 nan 0.000 0.443 150 L N 0.293 121.515 121.223 -0.002 0.000 3.014 150 L HA 0.221 4.561 4.340 0.000 0.000 0.263 150 L C 0.669 177.540 176.870 0.003 0.000 1.207 150 L CA -0.459 54.382 54.840 0.002 0.000 1.017 150 L CB 0.700 42.759 42.059 -0.000 0.000 1.360 150 L HN -0.106 nan 8.230 nan 0.000 0.560 151 S N 0.396 116.097 115.700 0.001 0.000 2.563 151 S HA 0.037 4.507 4.470 0.000 0.000 0.284 151 S C 1.368 175.977 174.600 0.015 0.000 1.331 151 S CA -0.066 58.136 58.200 0.002 0.000 1.047 151 S CB 0.715 63.912 63.200 -0.004 0.000 0.859 151 S HN 0.204 nan 8.310 nan 0.000 0.514 152 K N 2.894 123.307 120.400 0.021 0.000 2.211 152 K HA 0.007 4.327 4.320 0.000 0.000 0.201 152 K C 2.085 178.712 176.600 0.046 0.000 1.052 152 K CA 0.774 57.080 56.287 0.031 0.000 0.973 152 K CB -0.390 32.127 32.500 0.029 0.000 0.766 152 K HN 0.776 nan 8.250 nan 0.000 0.466 153 Q N 1.373 121.206 119.800 0.055 0.000 2.020 153 Q HA -0.076 4.264 4.340 0.000 0.000 0.198 153 Q C 2.177 178.229 176.000 0.086 0.000 0.974 153 Q CA 1.041 56.896 55.803 0.086 0.000 0.829 153 Q CB 0.049 28.850 28.738 0.105 0.000 0.894 153 Q HN 0.088 nan 8.270 nan 0.000 0.433 154 R N 0.195 120.731 120.500 0.059 0.000 2.316 154 R HA -0.129 4.211 4.340 0.000 0.000 0.232 154 R C 1.318 177.653 176.300 0.057 0.000 1.137 154 R CA 1.165 57.299 56.100 0.057 0.000 1.012 154 R CB 0.090 30.405 30.300 0.025 0.000 0.859 154 R HN 0.199 nan 8.270 nan 0.000 0.474 155 R N -1.066 119.465 120.500 0.052 0.000 2.334 155 R HA 0.115 4.455 4.340 0.000 0.000 0.216 155 R C 0.521 176.854 176.300 0.055 0.000 0.905 155 R CA 0.501 56.628 56.100 0.046 0.000 1.064 155 R CB 0.767 31.087 30.300 0.034 0.000 1.046 155 R HN 0.341 nan 8.270 nan 0.000 0.508 156 G N 2.241 111.083 108.800 0.071 0.000 2.333 156 G HA2 -0.268 3.692 3.960 0.000 0.000 0.296 156 G HA3 -0.268 3.692 3.960 0.000 0.000 0.296 156 G C -0.057 174.881 174.900 0.063 0.000 1.059 156 G CA -0.135 45.013 45.100 0.080 0.000 1.050 156 G HN 0.253 nan 8.290 nan 0.000 0.508 157 I N 0.364 120.968 120.570 0.056 0.000 2.352 157 I HA 0.170 4.340 4.170 0.000 0.000 0.290 157 I C 1.177 177.320 176.117 0.044 0.000 1.036 157 I CA -0.591 60.735 61.300 0.043 0.000 1.336 157 I CB 1.050 39.072 38.000 0.036 0.000 1.407 157 I HN 0.252 nan 8.210 nan 0.000 0.497 158 K N 5.462 125.884 120.400 0.037 0.000 2.511 158 K HA -0.032 4.288 4.320 0.000 0.000 0.277 158 K C 0.998 177.614 176.600 0.027 0.000 1.025 158 K CA 1.278 57.584 56.287 0.032 0.000 1.112 158 K CB 0.097 32.612 32.500 0.024 0.000 0.859 158 K HN 0.963 nan 8.250 nan 0.000 0.485 159 G N 3.659 112.473 108.800 0.024 0.000 2.179 159 G HA2 -0.181 3.779 3.960 0.000 0.000 0.220 159 G HA3 -0.181 3.779 3.960 0.000 0.000 0.220 159 G C 0.492 175.408 174.900 0.025 0.000 0.990 159 G CA 0.063 45.172 45.100 0.016 0.000 0.646 159 G HN 0.610 nan 8.290 nan 0.000 0.517 160 K N 0.903 121.329 120.400 0.043 0.000 2.372 160 K HA 0.482 4.802 4.320 0.000 0.000 0.200 160 K C 1.115 177.767 176.600 0.086 0.000 1.022 160 K CA 0.767 57.092 56.287 0.063 0.000 1.125 160 K CB 0.643 33.183 32.500 0.067 0.000 0.855 160 K HN 1.708 nan 8.250 nan 0.000 0.524 161 G N 1.492 110.330 108.800 0.064 0.000 2.629 161 G HA2 -0.142 3.818 3.960 0.000 0.000 0.686 161 G HA3 -0.142 3.818 3.960 0.000 0.000 0.686 161 G C -1.444 173.508 174.900 0.086 0.000 1.232 161 G CA -0.942 44.197 45.100 0.065 0.000 0.803 161 G HN 0.064 nan 8.290 nan 0.000 0.638 162 D N 0.387 120.788 120.400 0.001 0.000 2.210 162 D HA 0.558 5.198 4.640 0.000 0.000 0.249 162 D C 0.506 176.910 176.300 0.172 0.000 1.062 162 D CA 0.180 54.205 54.000 0.041 0.000 0.891 162 D CB 1.580 42.287 40.800 -0.156 0.000 1.186 162 D HN 0.343 nan 8.370 nan 0.000 0.432 163 T N 0.808 115.537 114.554 0.291 0.000 2.889 163 T HA 0.173 4.523 4.350 0.000 0.000 0.291 163 T C 0.341 175.143 174.700 0.169 0.000 0.995 163 T CA -0.516 61.821 62.100 0.396 0.000 1.092 163 T CB 1.087 70.161 68.868 0.344 0.000 0.954 163 T HN -0.008 nan 8.240 nan 0.000 0.506 164 V N 4.957 124.799 119.914 -0.119 0.000 2.450 164 V HA 0.171 4.291 4.120 0.000 0.000 0.281 164 V C 0.475 176.521 176.094 -0.078 0.000 1.019 164 V CA 0.572 62.544 62.300 -0.546 0.000 1.062 164 V CB -0.088 31.290 31.823 -0.743 0.000 0.979 164 V HN 0.828 nan 8.190 nan 0.000 0.477 165 E N 2.666 122.900 120.200 0.057 0.000 2.393 165 E HA 0.613 4.963 4.350 0.000 0.000 0.273 165 E C 0.746 177.437 176.600 0.152 0.000 0.918 165 E CA -0.391 56.105 56.400 0.160 0.000 0.773 165 E CB 2.006 31.853 29.700 0.246 0.000 1.275 165 E HN 0.515 nan 8.360 nan 0.000 0.451 166 A N 1.368 124.235 122.820 0.078 0.000 1.940 166 A HA -0.126 4.194 4.320 0.000 0.000 0.219 166 A C 1.944 179.553 177.584 0.041 0.000 1.176 166 A CA 1.953 54.019 52.037 0.048 0.000 0.631 166 A CB -1.122 17.892 19.000 0.023 0.000 0.814 166 A HN 0.745 nan 8.150 nan 0.000 0.446 167 G N -2.115 106.688 108.800 0.005 0.000 2.564 167 G HA2 -0.157 3.803 3.960 0.000 0.000 0.217 167 G HA3 -0.157 3.803 3.960 0.000 0.000 0.217 167 G C 0.963 175.724 174.900 -0.231 0.000 1.120 167 G CA 0.872 45.903 45.100 -0.115 0.000 0.752 167 G HN 0.487 nan 8.290 nan 0.000 0.558 168 F N 0.209 120.171 119.950 0.020 0.000 2.727 168 F HA 0.342 4.869 4.527 0.000 0.000 0.302 168 F C 1.586 177.398 175.800 0.021 0.000 1.097 168 F CA -0.544 57.485 58.000 0.048 0.000 1.330 168 F CB 0.304 39.380 39.000 0.126 0.000 1.084 168 F HN -0.163 nan 8.300 nan 0.000 0.578 169 R N 0.995 121.569 120.500 0.123 0.000 2.861 169 R HA 0.067 4.407 4.340 0.000 0.000 0.268 169 R C 0.629 176.967 176.300 0.063 0.000 1.027 169 R CA 0.224 56.369 56.100 0.074 0.000 1.163 169 R CB 0.068 30.388 30.300 0.033 0.000 1.060 169 R HN 0.164 nan 8.270 nan 0.000 0.483 170 S N 0.739 116.469 115.700 0.050 0.000 2.578 170 S HA 0.434 4.904 4.470 0.000 0.000 0.283 170 S C -2.482 172.133 174.600 0.025 0.000 1.195 170 S CA -1.644 56.581 58.200 0.041 0.000 1.050 170 S CB 1.418 64.642 63.200 0.041 0.000 1.012 170 S HN 0.243 nan 8.310 nan 0.000 0.511 171 P HA 0.042 nan 4.420 nan 0.000 0.257 171 P C 0.960 178.267 177.300 0.013 0.000 1.162 171 P CA 0.313 63.421 63.100 0.013 0.000 0.762 171 P CB -0.026 31.681 31.700 0.012 0.000 0.753 172 T N 3.471 118.030 114.554 0.009 0.000 2.594 172 T HA -0.338 4.012 4.350 0.000 0.000 0.266 172 T C 1.743 176.449 174.700 0.010 0.000 1.070 172 T CA 2.395 64.501 62.100 0.009 0.000 1.166 172 T CB -0.670 68.202 68.868 0.006 0.000 0.862 172 T HN 0.526 nan 8.240 nan 0.000 0.436 173 A N -0.282 122.543 122.820 0.008 0.000 2.076 173 A HA -0.005 4.315 4.320 0.000 0.000 0.220 173 A C 2.294 179.883 177.584 0.010 0.000 1.160 173 A CA 1.525 53.566 52.037 0.007 0.000 0.653 173 A CB -0.310 18.692 19.000 0.002 0.000 0.801 173 A HN 0.453 nan 8.150 nan 0.000 0.455 174 V N -1.339 118.583 119.914 0.013 0.000 3.612 174 V HA 0.126 4.246 4.120 0.000 0.000 0.268 174 V C 1.107 177.217 176.094 0.026 0.000 1.365 174 V CA -0.182 62.129 62.300 0.018 0.000 1.044 174 V CB -0.359 31.474 31.823 0.017 0.000 0.820 174 V HN 0.543 nan 8.190 nan 0.000 0.444 175 R N 1.236 121.750 120.500 0.024 0.000 2.526 175 R HA 0.158 4.498 4.340 0.000 0.000 0.319 175 R C 1.298 177.616 176.300 0.030 0.000 0.888 175 R CA 1.387 57.503 56.100 0.026 0.000 1.127 175 R CB -0.356 29.956 30.300 0.021 0.000 0.888 175 R HN 0.545 nan 8.270 nan 0.000 0.410 176 G N 3.157 111.977 108.800 0.034 0.000 2.213 176 G HA2 -0.256 3.704 3.960 0.000 0.000 0.226 176 G HA3 -0.256 3.704 3.960 0.000 0.000 0.226 176 G C -0.093 174.844 174.900 0.061 0.000 0.992 176 G CA -0.053 45.071 45.100 0.041 0.000 0.632 176 G HN 0.561 nan 8.290 nan 0.000 0.511 177 K N 1.000 121.439 120.400 0.065 0.000 2.295 177 K HA 0.307 4.627 4.320 0.000 0.000 0.270 177 K C 0.518 177.189 176.600 0.118 0.000 1.011 177 K CA -0.639 55.708 56.287 0.100 0.000 0.953 177 K CB 0.480 33.028 32.500 0.080 0.000 0.956 177 K HN 0.377 nan 8.250 nan 0.000 0.477 178 H N 4.154 123.272 119.070 0.079 0.000 2.771 178 H HA 0.016 4.572 4.556 0.000 0.000 0.364 178 H C -1.629 173.744 175.328 0.074 0.000 1.133 178 H CA -1.405 54.693 56.048 0.083 0.000 1.423 178 H CB 1.163 30.995 29.762 0.117 0.000 1.425 178 H HN 0.421 nan 8.280 nan 0.000 0.606 179 P HA -0.192 nan 4.420 nan 0.000 0.218 179 P C 1.255 178.614 177.300 0.098 0.000 1.146 179 P CA 1.762 64.839 63.100 -0.037 0.000 0.820 179 P CB 0.042 31.677 31.700 -0.108 0.000 0.778 180 S N -1.777 114.119 115.700 0.328 0.000 2.515 180 S HA 0.161 4.631 4.470 0.000 0.000 0.231 180 S C 1.785 176.429 174.600 0.073 0.000 0.987 180 S CA 0.955 59.300 58.200 0.243 0.000 0.936 180 S CB -1.057 62.377 63.200 0.391 0.000 0.766 180 S HN 0.343 nan 8.310 nan 0.000 0.528 181 G N -0.077 108.772 108.800 0.082 0.000 2.238 181 G HA2 -0.198 3.762 3.960 0.000 0.000 0.217 181 G HA3 -0.198 3.762 3.960 0.000 0.000 0.217 181 G C -0.018 174.853 174.900 -0.049 0.000 0.996 181 G CA -0.235 44.841 45.100 -0.041 0.000 0.632 181 G HN 0.484 nan 8.290 nan 0.000 0.503 182 F N 1.866 121.848 119.950 0.053 0.000 2.410 182 F HA 0.509 5.036 4.527 0.000 0.000 0.334 182 F C 0.980 176.805 175.800 0.042 0.000 1.134 182 F CA -0.164 57.847 58.000 0.019 0.000 1.227 182 F CB 0.667 39.642 39.000 -0.041 0.000 1.194 182 F HN -0.095 nan 8.300 nan 0.000 0.571 183 E N 2.151 122.509 120.200 0.263 0.000 2.197 183 E HA 0.170 4.520 4.350 0.000 0.000 0.281 183 E C -0.551 176.124 176.600 0.126 0.000 0.995 183 E CA -0.396 56.096 56.400 0.154 0.000 0.808 183 E CB 1.274 31.038 29.700 0.107 0.000 1.093 183 E HN 0.589 nan 8.360 nan 0.000 0.394 184 E N 0.931 121.187 120.200 0.093 0.000 2.349 184 E HA 0.381 4.731 4.350 0.000 0.000 0.262 184 E C -0.562 176.045 176.600 0.012 0.000 1.088 184 E CA -0.622 55.803 56.400 0.040 0.000 0.899 184 E CB 1.517 31.247 29.700 0.049 0.000 1.044 184 E HN 0.094 nan 8.360 nan 0.000 0.420 185 V N 2.121 122.019 119.914 -0.026 0.000 2.524 185 V HA 0.246 4.366 4.120 0.000 0.000 0.297 185 V C -0.377 175.674 176.094 -0.072 0.000 1.035 185 V CA -0.888 61.390 62.300 -0.038 0.000 0.867 185 V CB 1.557 33.357 31.823 -0.037 0.000 1.004 185 V HN 0.538 nan 8.190 nan 0.000 0.426 186 R N 2.959 123.409 120.500 -0.083 0.000 2.316 186 R HA 0.594 4.934 4.340 0.000 0.000 0.314 186 R C -0.932 175.223 176.300 -0.242 0.000 1.069 186 R CA 0.140 56.144 56.100 -0.160 0.000 0.959 186 R CB 1.159 31.377 30.300 -0.137 0.000 0.987 186 R HN 0.568 nan 8.270 nan 0.000 0.446 187 V N 5.395 125.128 119.914 -0.302 0.000 2.604 187 V HA 0.346 4.466 4.120 0.000 0.000 0.305 187 V C -0.321 175.566 176.094 -0.345 0.000 1.043 187 V CA -0.389 61.757 62.300 -0.258 0.000 0.888 187 V CB 1.861 33.611 31.823 -0.123 0.000 0.995 187 V HN 0.969 nan 8.190 nan 0.000 0.429 188 H N 5.429 124.495 119.070 -0.007 0.000 3.046 188 H HA 0.331 4.887 4.556 0.000 0.000 0.262 188 H C 0.390 175.715 175.328 -0.006 0.000 1.044 188 H CA 0.535 56.580 56.048 -0.005 0.000 1.209 188 H CB 0.715 30.476 29.762 -0.003 0.000 1.507 188 H HN 0.830 nan 8.280 nan 0.000 0.507 189 N N -1.345 117.413 118.700 0.098 0.000 3.378 189 N HA 0.028 4.768 4.740 0.000 0.000 0.294 189 N C 0.243 175.767 175.510 0.023 0.000 1.544 189 N CA -0.502 52.580 53.050 0.054 0.000 0.872 189 N CB 1.622 40.141 38.487 0.054 0.000 1.670 189 N HN -0.261 nan 8.380 nan 0.000 0.551 190 V N 0.669 120.591 119.914 0.014 0.000 2.427 190 V HA -0.160 3.960 4.120 0.000 0.000 0.248 190 V C 1.443 177.539 176.094 0.004 0.000 1.051 190 V CA 1.736 64.038 62.300 0.003 0.000 1.048 190 V CB -0.750 31.074 31.823 0.001 0.000 0.666 190 V HN 0.623 nan 8.190 nan 0.000 0.456 191 D N 0.019 120.426 120.400 0.012 0.000 2.310 191 D HA -0.135 4.505 4.640 0.000 0.000 0.212 191 D C 1.592 177.900 176.300 0.014 0.000 0.965 191 D CA 0.905 54.912 54.000 0.012 0.000 0.879 191 D CB -0.099 40.710 40.800 0.015 0.000 0.921 191 D HN 0.455 nan 8.370 nan 0.000 0.510 192 D N 0.259 120.670 120.400 0.018 0.000 2.234 192 D HA -0.013 4.627 4.640 0.000 0.000 0.205 192 D C 2.248 178.545 176.300 -0.005 0.000 0.962 192 D CA 0.102 54.110 54.000 0.014 0.000 0.855 192 D CB 0.012 40.822 40.800 0.017 0.000 0.951 192 D HN 0.265 nan 8.370 nan 0.000 0.500 193 L N 0.634 121.850 121.223 -0.011 0.000 2.353 193 L HA -0.059 4.282 4.340 0.000 0.000 0.220 193 L C 1.152 178.014 176.870 -0.013 0.000 1.133 193 L CA 0.496 55.324 54.840 -0.020 0.000 0.798 193 L CB -0.231 41.814 42.059 -0.023 0.000 0.922 193 L HN -0.066 nan 8.230 nan 0.000 0.445 194 E N -0.076 120.121 120.200 -0.006 0.000 2.299 194 E HA 0.234 4.584 4.350 0.000 0.000 0.272 194 E C 0.935 177.535 176.600 -0.000 0.000 1.043 194 E CA 0.660 57.059 56.400 -0.002 0.000 0.895 194 E CB 0.446 30.147 29.700 0.001 0.000 1.011 194 E HN 0.268 nan 8.360 nan 0.000 0.432 195 G N 2.777 111.577 108.800 0.000 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 0.116 175.018 174.900 0.004 0.000 0.992 195 G CA -0.031 45.071 45.100 0.004 0.000 0.632 195 G HN 0.518 nan 8.290 nan 0.000 0.511 196 V N 2.249 122.162 119.914 -0.001 0.000 2.555 196 V HA 0.387 4.507 4.120 0.000 0.000 0.286 196 V C 0.319 176.417 176.094 0.006 0.000 1.044 196 V CA -0.219 62.080 62.300 -0.002 0.000 1.026 196 V CB 1.682 33.493 31.823 -0.020 0.000 0.981 196 V HN 0.357 nan 8.190 nan 0.000 0.480 197 D N 4.216 124.629 120.400 0.023 0.000 2.365 197 D HA 0.175 4.815 4.640 0.000 0.000 0.237 197 D C 1.224 177.561 176.300 0.062 0.000 1.190 197 D CA 0.190 54.214 54.000 0.040 0.000 0.867 197 D CB 1.674 42.503 40.800 0.049 0.000 1.050 197 D HN 0.645 nan 8.370 nan 0.000 0.491 198 G N 3.482 112.310 108.800 0.047 0.000 2.535 198 G HA2 -0.216 3.744 3.960 0.000 0.000 0.218 198 G HA3 -0.216 3.744 3.960 0.000 0.000 0.218 198 G C 1.031 176.050 174.900 0.198 0.000 1.122 198 G CA 0.241 45.376 45.100 0.059 0.000 0.769 198 G HN 0.475 nan 8.290 nan 0.000 0.549 199 D N -0.450 120.057 120.400 0.177 0.000 2.216 199 D HA 0.012 4.652 4.640 0.000 0.000 0.208 199 D C 2.301 178.717 176.300 0.194 0.000 0.960 199 D CA 0.899 55.005 54.000 0.178 0.000 0.861 199 D CB 0.064 40.905 40.800 0.069 0.000 0.985 199 D HN 0.160 nan 8.370 nan 0.000 0.493 200 T N 0.426 115.093 114.554 0.188 0.000 3.039 200 T HA 0.078 4.428 4.350 0.000 0.000 0.250 200 T C 0.403 175.315 174.700 0.353 0.000 1.052 200 T CA 0.331 62.524 62.100 0.156 0.000 1.125 200 T CB 0.734 69.649 68.868 0.079 0.000 0.908 200 T HN 0.121 nan 8.240 nan 0.000 0.473 201 E N 0.182 120.586 120.200 0.340 0.000 2.312 201 E HA 0.743 5.093 4.350 0.000 0.000 0.267 201 E C -1.000 175.547 176.600 -0.089 0.000 0.894 201 E CA -0.981 55.559 56.400 0.235 0.000 0.773 201 E CB 2.303 32.052 29.700 0.082 0.000 1.241 201 E HN 0.189 nan 8.360 nan 0.000 0.432 202 A N 1.248 123.879 122.820 -0.315 0.000 2.387 202 A HA 0.727 5.047 4.320 0.000 0.000 0.303 202 A C -1.102 176.311 177.584 -0.284 0.000 1.145 202 A CA -0.694 50.985 52.037 -0.596 0.000 0.801 202 A CB 1.752 20.168 19.000 -0.974 0.000 1.342 202 A HN 0.347 nan 8.150 nan 0.000 0.440 203 V N 0.196 119.955 119.914 -0.257 0.000 2.628 203 V HA 0.676 4.796 4.120 0.000 0.000 0.306 203 V C -0.254 175.756 176.094 -0.141 0.000 1.045 203 V CA -0.688 61.515 62.300 -0.162 0.000 0.905 203 V CB 1.751 33.495 31.823 -0.132 0.000 0.997 203 V HN 0.903 nan 8.190 nan 0.000 0.436 204 R N 5.343 125.778 120.500 -0.109 0.000 2.371 204 R HA 0.542 4.882 4.340 0.000 0.000 0.312 204 R C -0.985 175.256 176.300 -0.098 0.000 0.980 204 R CA -0.513 55.536 56.100 -0.084 0.000 0.867 204 R CB 0.899 31.167 30.300 -0.053 0.000 1.163 204 R HN 0.713 nan 8.270 nan 0.000 0.492 205 I N 4.322 124.845 120.570 -0.078 0.000 2.436 205 I HA 0.144 4.314 4.170 0.000 0.000 0.289 205 I C 0.892 176.973 176.117 -0.060 0.000 1.083 205 I CA -0.187 61.066 61.300 -0.077 0.000 1.372 205 I CB 1.183 39.158 38.000 -0.042 0.000 1.408 205 I HN 0.711 nan 8.210 nan 0.000 0.516 206 A N 4.964 127.727 122.820 -0.096 0.000 2.587 206 A HA 0.000 4.320 4.320 0.000 0.000 0.235 206 A C 1.582 179.181 177.584 0.025 0.000 1.044 206 A CA 0.539 52.561 52.037 -0.025 0.000 0.754 206 A CB 0.163 19.194 19.000 0.051 0.000 0.968 206 A HN 0.952 nan 8.150 nan 0.000 0.509 207 S N 2.164 117.883 115.700 0.031 0.000 2.400 207 S HA -0.201 4.269 4.470 0.000 0.000 0.232 207 S C 1.622 176.244 174.600 0.037 0.000 1.025 207 S CA 1.562 59.780 58.200 0.031 0.000 0.993 207 S CB -0.292 62.925 63.200 0.028 0.000 0.808 207 S HN 0.759 nan 8.310 nan 0.000 0.478 208 K N 0.872 121.303 120.400 0.051 0.000 2.097 208 K HA 0.053 4.373 4.320 0.000 0.000 0.206 208 K C 0.334 176.961 176.600 0.045 0.000 1.049 208 K CA 0.734 57.049 56.287 0.047 0.000 0.933 208 K CB -0.618 31.914 32.500 0.054 0.000 0.717 208 K HN 0.280 nan 8.250 nan 0.000 0.442 209 V N 2.082 122.032 119.914 0.061 0.000 2.681 209 V HA -0.087 4.033 4.120 0.000 0.000 0.306 209 V C 1.089 177.201 176.094 0.031 0.000 1.077 209 V CA 0.286 62.617 62.300 0.050 0.000 1.224 209 V CB 0.326 32.182 31.823 0.054 0.000 0.879 209 V HN 0.333 nan 8.190 nan 0.000 0.494 210 G N 3.160 111.974 108.800 0.024 0.000 2.599 210 G HA2 0.434 4.394 3.960 0.000 0.000 0.264 210 G HA3 0.434 4.394 3.960 0.000 0.000 0.264 210 G C 1.055 175.963 174.900 0.015 0.000 1.200 210 G CA -0.043 45.068 45.100 0.018 0.000 0.896 210 G HN 1.063 nan 8.290 nan 0.000 0.536 211 A N 0.593 123.421 122.820 0.013 0.000 1.873 211 A HA -0.173 4.147 4.320 0.000 0.000 0.218 211 A C 2.368 179.957 177.584 0.008 0.000 1.193 211 A CA 2.145 54.189 52.037 0.012 0.000 0.629 211 A CB -0.634 18.374 19.000 0.012 0.000 0.826 211 A HN 0.721 nan 8.150 nan 0.000 0.447 212 R N -0.318 120.186 120.500 0.007 0.000 2.112 212 R HA -0.232 4.108 4.340 0.000 0.000 0.242 212 R C 2.314 178.617 176.300 0.005 0.000 1.137 212 R CA 2.294 58.397 56.100 0.005 0.000 0.944 212 R CB -0.288 30.015 30.300 0.005 0.000 0.857 212 R HN 0.562 nan 8.270 nan 0.000 0.435 213 K N -0.099 120.305 120.400 0.007 0.000 2.155 213 K HA -0.083 4.237 4.320 0.000 0.000 0.203 213 K C 2.201 178.804 176.600 0.005 0.000 1.052 213 K CA 0.882 57.174 56.287 0.008 0.000 0.948 213 K CB 0.091 32.600 32.500 0.015 0.000 0.728 213 K HN 0.152 nan 8.250 nan 0.000 0.448 214 R N 0.627 121.131 120.500 0.005 0.000 2.070 214 R HA -0.173 4.167 4.340 0.000 0.000 0.233 214 R C 2.260 178.555 176.300 -0.008 0.000 1.137 214 R CA 1.921 58.021 56.100 -0.000 0.000 0.945 214 R CB -0.279 30.023 30.300 0.003 0.000 0.845 214 R HN 0.355 nan 8.270 nan 0.000 0.430 215 E N 0.681 120.878 120.200 -0.006 0.000 2.147 215 E HA -0.263 4.087 4.350 0.000 0.000 0.199 215 E C 1.995 178.587 176.600 -0.014 0.000 1.005 215 E CA 1.477 57.870 56.400 -0.011 0.000 0.810 215 E CB 0.099 29.795 29.700 -0.007 0.000 0.736 215 E HN 0.252 nan 8.360 nan 0.000 0.460 216 R N -0.166 120.328 120.500 -0.010 0.000 2.073 216 R HA -0.014 4.326 4.340 0.000 0.000 0.229 216 R C 2.513 178.805 176.300 -0.014 0.000 1.120 216 R CA 1.347 57.441 56.100 -0.010 0.000 0.967 216 R CB -0.137 30.160 30.300 -0.005 0.000 0.862 216 R HN 0.283 nan 8.270 nan 0.000 0.436 217 I N 0.618 121.179 120.570 -0.014 0.000 2.315 217 I HA -0.215 3.955 4.170 0.000 0.000 0.248 217 I C 1.787 177.885 176.117 -0.032 0.000 1.117 217 I CA 1.367 62.654 61.300 -0.021 0.000 1.404 217 I CB -0.221 37.767 38.000 -0.019 0.000 1.071 217 I HN 0.217 nan 8.210 nan 0.000 0.419 218 E N 0.735 120.915 120.200 -0.033 0.000 2.208 218 E HA -0.212 4.138 4.350 0.000 0.000 0.193 218 E C 1.987 178.560 176.600 -0.044 0.000 0.988 218 E CA 1.065 57.439 56.400 -0.044 0.000 0.828 218 E CB 0.068 29.741 29.700 -0.045 0.000 0.763 218 E HN 0.634 nan 8.360 nan 0.000 0.478 219 E N 0.883 121.062 120.200 -0.034 0.000 2.086 219 E HA -0.135 4.215 4.350 0.000 0.000 0.190 219 E C 1.742 178.324 176.600 -0.030 0.000 0.975 219 E CA 0.683 57.063 56.400 -0.032 0.000 0.813 219 E CB -0.097 29.588 29.700 -0.025 0.000 0.768 219 E HN 0.117 nan 8.360 nan 0.000 0.457 220 E N 0.407 120.591 120.200 -0.027 0.000 2.358 220 E HA -0.020 4.330 4.350 0.000 0.000 0.195 220 E C 1.873 178.454 176.600 -0.030 0.000 1.010 220 E CA 0.668 57.053 56.400 -0.025 0.000 0.856 220 E CB 0.068 29.757 29.700 -0.019 0.000 0.795 220 E HN 0.422 nan 8.360 nan 0.000 0.504 221 A N 0.934 123.730 122.820 -0.040 0.000 1.898 221 A HA -0.180 4.140 4.320 0.000 0.000 0.214 221 A C 1.979 179.532 177.584 -0.053 0.000 1.183 221 A CA 1.330 53.337 52.037 -0.051 0.000 0.622 221 A CB -0.344 18.617 19.000 -0.065 0.000 0.824 221 A HN 0.290 nan 8.150 nan 0.000 0.444 222 E N 0.006 120.175 120.200 -0.052 0.000 2.110 222 E HA -0.228 4.122 4.350 0.000 0.000 0.193 222 E C 0.913 177.492 176.600 -0.035 0.000 0.988 222 E CA 1.431 57.802 56.400 -0.049 0.000 0.804 222 E CB -0.146 29.525 29.700 -0.048 0.000 0.745 222 E HN 0.509 nan 8.360 nan 0.000 0.458 223 D N -0.382 120.001 120.400 -0.030 0.000 2.347 223 D HA -0.028 4.612 4.640 0.000 0.000 0.215 223 D C 0.991 177.279 176.300 -0.019 0.000 0.976 223 D CA 0.876 54.863 54.000 -0.022 0.000 0.884 223 D CB 0.369 41.158 40.800 -0.019 0.000 0.915 223 D HN 0.273 nan 8.370 nan 0.000 0.526 224 A N -0.262 122.544 122.820 -0.023 0.000 2.387 224 A HA 0.456 4.776 4.320 0.000 0.000 0.234 224 A C 1.592 179.166 177.584 -0.017 0.000 1.253 224 A CA 0.611 52.637 52.037 -0.019 0.000 0.894 224 A CB 0.039 19.026 19.000 -0.022 0.000 0.963 224 A HN 0.146 nan 8.150 nan 0.000 0.508 225 G N -0.375 108.414 108.800 -0.020 0.000 2.160 225 G HA2 -0.245 3.715 3.960 0.000 0.000 0.251 225 G HA3 -0.245 3.715 3.960 0.000 0.000 0.251 225 G C 0.026 174.910 174.900 -0.026 0.000 1.008 225 G CA 0.657 45.749 45.100 -0.013 0.000 0.724 225 G HN 0.531 nan 8.290 nan 0.000 0.514 226 I N -0.426 120.109 120.570 -0.058 0.000 2.460 226 I HA 0.484 4.654 4.170 0.000 0.000 0.298 226 I C 0.753 176.775 176.117 -0.158 0.000 0.989 226 I CA -1.175 60.058 61.300 -0.113 0.000 1.173 226 I CB 1.651 39.586 38.000 -0.109 0.000 1.338 226 I HN 0.162 nan 8.210 nan 0.000 0.456 227 R N 4.273 124.607 120.500 -0.276 0.000 2.410 227 R HA 0.563 4.903 4.340 0.000 0.000 0.288 227 R C -1.457 174.681 176.300 -0.270 0.000 1.051 227 R CA -0.375 55.545 56.100 -0.300 0.000 1.021 227 R CB 1.225 31.230 30.300 -0.492 0.000 1.032 227 R HN 0.477 nan 8.270 nan 0.000 0.481 228 V N 6.953 126.750 119.914 -0.195 0.000 2.357 228 V HA 0.132 4.252 4.120 0.000 0.000 0.284 228 V C 1.195 177.201 176.094 -0.146 0.000 1.018 228 V CA -0.474 61.732 62.300 -0.157 0.000 0.841 228 V CB 1.531 33.289 31.823 -0.108 0.000 0.991 228 V HN 0.883 nan 8.190 nan 0.000 0.437 229 L N 3.626 124.752 121.223 -0.162 0.000 2.083 229 L HA -0.035 4.305 4.340 0.000 0.000 0.209 229 L C 1.077 177.927 176.870 -0.032 0.000 1.083 229 L CA 1.081 55.840 54.840 -0.134 0.000 0.752 229 L CB -0.083 41.882 42.059 -0.157 0.000 0.899 229 L HN 0.856 nan 8.230 nan 0.000 0.433 230 N N 0.031 118.720 118.700 -0.019 0.000 2.851 230 N HA 0.284 5.024 4.740 0.000 0.000 0.248 230 N C -2.881 172.645 175.510 0.026 0.000 1.221 230 N CA -1.452 51.615 53.050 0.029 0.000 0.847 230 N CB 0.706 39.209 38.487 0.026 0.000 1.150 230 N HN 0.019 nan 8.380 nan 0.000 0.507 231 P HA 0.264 nan 4.420 nan 0.000 0.282 231 P C -0.406 176.923 177.300 0.049 0.000 1.259 231 P CA -0.091 63.002 63.100 -0.012 0.000 0.826 231 P CB 1.401 33.043 31.700 -0.097 0.000 1.064 232 T N 1.819 116.368 114.554 -0.008 0.000 2.897 232 T HA 0.256 4.606 4.350 0.000 0.000 0.294 232 T C -0.444 174.230 174.700 -0.043 0.000 1.004 232 T CA 0.396 62.529 62.100 0.055 0.000 1.106 232 T CB -0.105 68.776 68.868 0.021 0.000 0.949 232 T HN 0.189 nan 8.240 nan 0.000 0.520 233 Y N 1.765 122.061 120.300 -0.006 0.000 2.353 233 Y HA 0.468 5.018 4.550 0.000 0.000 0.340 233 Y C 0.134 176.032 175.900 -0.003 0.000 0.972 233 Y CA -0.788 57.310 58.100 -0.004 0.000 1.157 233 Y CB 0.732 39.191 38.460 -0.002 0.000 1.157 233 Y HN 0.290 nan 8.280 nan 0.000 0.495 234 V N 3.336 123.264 119.914 0.024 0.000 2.630 234 V HA 0.384 4.504 4.120 0.000 0.000 0.305 234 V C -0.627 175.487 176.094 0.033 0.000 1.046 234 V CA -1.341 60.974 62.300 0.025 0.000 0.934 234 V CB 1.811 33.628 31.823 -0.010 0.000 1.003 234 V HN 0.555 nan 8.190 nan 0.000 0.451 235 E N 2.678 122.899 120.200 0.035 0.000 2.180 235 E HA 0.507 4.857 4.350 0.000 0.000 0.283 235 E C -0.448 176.162 176.600 0.016 0.000 1.061 235 E CA -0.169 56.251 56.400 0.032 0.000 0.861 235 E CB 1.016 30.734 29.700 0.030 0.000 1.056 235 E HN 0.374 nan 8.360 nan 0.000 0.407 236 V N 0.000 119.922 119.914 0.013 0.000 2.409 236 V HA 0.000 4.120 4.120 0.000 0.000 0.244 236 V CA 0.000 62.302 62.300 0.004 0.000 1.235 236 V CB 0.000 31.820 31.823 -0.005 0.000 1.184 236 V HN 0.000 nan 8.190 nan 0.000 0.556