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 1n8r_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 0.000 174.712 174.700 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 1.315 121.529 120.200 0.024 0.000 2.369 96 E HA 0.706 5.056 4.350 0.000 0.000 0.270 96 E C -1.115 175.515 176.600 0.049 0.000 0.909 96 E CA -1.139 55.282 56.400 0.034 0.000 0.775 96 E CB 1.523 31.242 29.700 0.032 0.000 1.270 96 E HN 0.120 nan 8.360 nan 0.000 0.445 97 L N 2.019 123.288 121.223 0.076 0.000 2.367 97 L HA 0.225 4.565 4.340 0.000 0.000 0.275 97 L C -0.042 176.908 176.870 0.134 0.000 1.129 97 L CA -0.202 54.716 54.840 0.130 0.000 0.839 97 L CB 0.614 42.785 42.059 0.187 0.000 1.133 97 L HN 0.487 nan 8.230 nan 0.000 0.453 98 Q N 2.681 122.520 119.800 0.066 0.000 2.305 98 Q HA 0.517 4.857 4.340 0.000 0.000 0.271 98 Q C -0.781 175.044 176.000 -0.291 0.000 1.046 98 Q CA -0.615 55.153 55.803 -0.058 0.000 0.798 98 Q CB 2.558 31.267 28.738 -0.048 0.000 1.286 98 Q HN 0.715 nan 8.270 nan 0.000 0.435 99 A N 2.918 125.387 122.820 -0.585 0.000 2.354 99 A HA 0.487 4.807 4.320 0.000 0.000 0.269 99 A C 0.129 177.475 177.584 -0.397 0.000 1.109 99 A CA -0.352 51.143 52.037 -0.903 0.000 0.800 99 A CB 0.458 18.735 19.000 -1.205 0.000 1.045 99 A HN 0.627 nan 8.150 nan 0.000 0.489 100 R N 1.011 121.331 120.500 -0.301 0.000 2.641 100 R HA 0.453 4.793 4.340 0.000 0.000 0.269 100 R C 0.997 177.213 176.300 -0.141 0.000 1.074 100 R CA 0.973 56.973 56.100 -0.166 0.000 1.133 100 R CB 0.292 30.523 30.300 -0.115 0.000 1.029 100 R HN 1.551 nan 8.270 nan 0.000 0.488 101 G N 0.919 109.658 108.800 -0.100 0.000 2.750 101 G HA2 -0.277 3.683 3.960 0.000 0.000 0.228 101 G HA3 -0.277 3.683 3.960 0.000 0.000 0.228 101 G C -0.154 174.700 174.900 -0.076 0.000 1.367 101 G CA -0.748 44.302 45.100 -0.084 0.000 0.871 101 G HN 0.530 nan 8.290 nan 0.000 0.560 102 L N 1.214 122.398 121.223 -0.065 0.000 2.416 102 L HA 0.166 4.507 4.340 0.000 0.000 0.243 102 L C 2.175 179.022 176.870 -0.038 0.000 1.373 102 L CA 0.307 55.121 54.840 -0.044 0.000 1.227 102 L CB -0.829 41.209 42.059 -0.035 0.000 1.428 102 L HN 0.679 nan 8.230 nan 0.000 0.425 103 T N -0.397 114.131 114.554 -0.042 0.000 2.788 103 T HA -0.113 4.237 4.350 0.000 0.000 0.268 103 T C 1.643 176.353 174.700 0.018 0.000 1.044 103 T CA 1.309 63.394 62.100 -0.025 0.000 1.139 103 T CB 0.030 68.875 68.868 -0.039 0.000 0.867 103 T HN 0.471 nan 8.240 nan 0.000 0.454 104 E N 0.945 121.157 120.200 0.021 0.000 2.481 104 E HA 0.086 4.436 4.350 0.000 0.000 0.195 104 E C 0.835 177.473 176.600 0.065 0.000 1.047 104 E CA 0.068 56.491 56.400 0.038 0.000 0.867 104 E CB -0.003 29.710 29.700 0.022 0.000 0.858 104 E HN 0.454 nan 8.360 nan 0.000 0.513 105 K N 1.604 122.055 120.400 0.085 0.000 2.489 105 K HA 0.015 4.335 4.320 0.000 0.000 0.278 105 K C -0.475 176.283 176.600 0.265 0.000 1.000 105 K CA 0.644 57.022 56.287 0.151 0.000 1.012 105 K CB 0.467 33.058 32.500 0.151 0.000 0.903 105 K HN -0.206 nan 8.250 nan 0.000 0.485 106 T N 6.253 120.881 114.554 0.124 0.000 2.863 106 T HA 0.429 4.779 4.350 0.000 0.000 0.285 106 T C -2.505 172.012 174.700 -0.304 0.000 1.009 106 T CA -1.331 60.696 62.100 -0.123 0.000 0.989 106 T CB 1.756 70.559 68.868 -0.107 0.000 1.004 106 T HN 0.567 nan 8.240 nan 0.000 0.455 107 P HA 0.310 nan 4.420 nan 0.000 0.279 107 P C -1.338 175.795 177.300 -0.278 0.000 1.252 107 P CA -0.589 62.145 63.100 -0.609 0.000 0.811 107 P CB 0.847 31.933 31.700 -1.024 0.000 1.035 108 D N 2.207 122.523 120.400 -0.140 0.000 2.274 108 D HA 0.350 4.991 4.640 0.000 0.000 0.239 108 D C -0.590 175.664 176.300 -0.077 0.000 1.104 108 D CA -0.356 53.592 54.000 -0.087 0.000 0.840 108 D CB 1.095 41.870 40.800 -0.042 0.000 1.100 108 D HN 0.257 nan 8.370 nan 0.000 0.477 109 L N 1.455 122.632 121.223 -0.076 0.000 2.362 109 L HA 0.296 4.636 4.340 0.000 0.000 0.271 109 L C 0.911 177.757 176.870 -0.039 0.000 1.002 109 L CA -1.116 53.689 54.840 -0.058 0.000 0.818 109 L CB 2.058 44.075 42.059 -0.070 0.000 1.298 109 L HN 0.514 nan 8.230 nan 0.000 0.420 110 S N -0.322 115.362 115.700 -0.027 0.000 2.563 110 S HA -0.048 4.422 4.470 0.000 0.000 0.269 110 S C 0.604 175.191 174.600 -0.021 0.000 1.364 110 S CA -0.277 57.911 58.200 -0.019 0.000 1.010 110 S CB 0.586 63.779 63.200 -0.013 0.000 0.877 110 S HN 0.660 nan 8.310 nan 0.000 0.549 111 D N 0.783 121.172 120.400 -0.017 0.000 2.117 111 D HA -0.105 4.535 4.640 0.000 0.000 0.197 111 D C 1.834 178.125 176.300 -0.015 0.000 0.987 111 D CA 1.652 55.642 54.000 -0.017 0.000 0.829 111 D CB -0.327 40.464 40.800 -0.014 0.000 0.961 111 D HN 0.800 nan 8.370 nan 0.000 0.460 112 E N 1.265 121.458 120.200 -0.012 0.000 2.051 112 E HA -0.165 4.185 4.350 0.000 0.000 0.192 112 E C 1.427 178.022 176.600 -0.009 0.000 0.991 112 E CA 1.368 57.762 56.400 -0.009 0.000 0.799 112 E CB -0.137 29.559 29.700 -0.006 0.000 0.748 112 E HN 0.054 nan 8.360 nan 0.000 0.449 113 D N -0.285 120.108 120.400 -0.012 0.000 2.123 113 D HA -0.130 4.510 4.640 0.000 0.000 0.196 113 D C 1.691 177.981 176.300 -0.018 0.000 0.992 113 D CA 1.678 55.671 54.000 -0.012 0.000 0.833 113 D CB -0.481 40.310 40.800 -0.015 0.000 0.954 113 D HN 0.330 nan 8.370 nan 0.000 0.455 114 A N 0.286 123.091 122.820 -0.026 0.000 2.067 114 A HA -0.135 4.185 4.320 0.000 0.000 0.219 114 A C 2.110 179.680 177.584 -0.022 0.000 1.158 114 A CA 1.220 53.237 52.037 -0.033 0.000 0.661 114 A CB -0.361 18.614 19.000 -0.041 0.000 0.801 114 A HN 0.124 nan 8.150 nan 0.000 0.452 115 R N -0.219 120.273 120.500 -0.014 0.000 2.062 115 R HA 0.035 4.375 4.340 0.000 0.000 0.229 115 R C 1.866 178.166 176.300 0.000 0.000 1.128 115 R CA 1.205 57.300 56.100 -0.007 0.000 0.960 115 R CB -0.375 29.921 30.300 -0.006 0.000 0.855 115 R HN 0.476 nan 8.270 nan 0.000 0.432 116 L N 0.958 122.181 121.223 0.000 0.000 2.042 116 L HA -0.210 4.130 4.340 0.000 0.000 0.210 116 L C 2.539 179.418 176.870 0.015 0.000 1.076 116 L CA 0.822 55.666 54.840 0.007 0.000 0.749 116 L CB -0.525 41.537 42.059 0.005 0.000 0.893 116 L HN 0.290 nan 8.230 nan 0.000 0.432 117 L N -0.406 120.822 121.223 0.008 0.000 2.017 117 L HA -0.193 4.147 4.340 0.000 0.000 0.208 117 L C 2.483 179.371 176.870 0.031 0.000 1.073 117 L CA 2.050 56.899 54.840 0.014 0.000 0.745 117 L CB -0.658 41.395 42.059 -0.010 0.000 0.894 117 L HN 0.098 nan 8.230 nan 0.000 0.432 118 T N -0.981 113.581 114.554 0.014 0.000 2.833 118 T HA -0.230 4.120 4.350 0.000 0.000 0.269 118 T C 1.750 176.499 174.700 0.081 0.000 1.054 118 T CA 1.535 63.656 62.100 0.035 0.000 1.135 118 T CB -0.116 68.756 68.868 0.007 0.000 0.869 118 T HN 0.488 nan 8.240 nan 0.000 0.466 119 Q N 0.755 120.585 119.800 0.049 0.000 2.046 119 Q HA -0.091 4.249 4.340 0.000 0.000 0.200 119 Q C 2.513 178.541 176.000 0.048 0.000 0.975 119 Q CA 1.111 56.938 55.803 0.040 0.000 0.836 119 Q CB -0.054 28.695 28.738 0.019 0.000 0.896 119 Q HN 0.386 nan 8.270 nan 0.000 0.428 120 R N -0.288 120.245 120.500 0.055 0.000 2.080 120 R HA -0.229 4.111 4.340 0.000 0.000 0.236 120 R C 2.505 178.849 176.300 0.074 0.000 1.137 120 R CA 1.856 57.990 56.100 0.056 0.000 0.943 120 R CB -0.603 29.732 30.300 0.057 0.000 0.846 120 R HN 0.492 nan 8.270 nan 0.000 0.431 121 H N 0.367 119.436 119.070 -0.002 0.000 2.456 121 H HA -0.116 4.440 4.556 0.000 0.000 0.296 121 H C 1.987 177.312 175.328 -0.006 0.000 1.079 121 H CA 1.702 57.747 56.048 -0.004 0.000 1.322 121 H CB 0.054 29.813 29.762 -0.005 0.000 1.388 121 H HN 0.218 nan 8.280 nan 0.000 0.538 122 R N 0.399 120.913 120.500 0.022 0.000 2.080 122 R HA -0.026 4.314 4.340 0.000 0.000 0.222 122 R C 2.216 178.475 176.300 -0.068 0.000 1.107 122 R CA 0.985 57.061 56.100 -0.041 0.000 0.980 122 R CB 0.079 30.404 30.300 0.041 0.000 0.879 122 R HN 0.178 nan 8.270 nan 0.000 0.439 123 V N 0.580 120.473 119.914 -0.036 0.000 2.346 123 V HA 0.061 4.181 4.120 0.000 0.000 0.244 123 V C 1.500 177.569 176.094 -0.043 0.000 1.037 123 V CA 1.345 63.623 62.300 -0.036 0.000 1.029 123 V CB -0.872 30.938 31.823 -0.022 0.000 0.663 123 V HN 0.760 nan 8.190 nan 0.000 0.454 124 G N 1.184 109.961 108.800 -0.038 0.000 2.601 124 G HA2 -0.246 3.714 3.960 0.000 0.000 0.252 124 G HA3 -0.246 3.714 3.960 0.000 0.000 0.252 124 G C -0.229 174.680 174.900 0.014 0.000 1.294 124 G CA 0.350 45.430 45.100 -0.034 0.000 0.912 124 G HN 0.889 nan 8.290 nan 0.000 0.574 125 K N -0.939 119.463 120.400 0.004 0.000 2.607 125 K HA 0.656 4.976 4.320 0.000 0.000 0.287 125 K C -3.016 173.499 176.600 -0.141 0.000 0.996 125 K CA -1.250 55.056 56.287 0.031 0.000 0.876 125 K CB 1.751 34.336 32.500 0.142 0.000 1.496 125 K HN 0.667 nan 8.250 nan 0.000 0.415 126 P HA 0.096 nan 4.420 nan 0.000 0.274 126 P C -0.006 176.971 177.300 -0.539 0.000 1.246 126 P CA -0.255 62.493 63.100 -0.586 0.000 0.795 126 P CB 0.793 31.927 31.700 -0.944 0.000 1.006 127 Q N -0.279 119.328 119.800 -0.321 0.000 2.226 127 Q HA -0.058 4.282 4.340 0.000 0.000 0.204 127 Q C 0.083 176.052 176.000 -0.051 0.000 0.975 127 Q CA 0.548 56.267 55.803 -0.141 0.000 0.866 127 Q CB -0.489 28.206 28.738 -0.071 0.000 0.915 127 Q HN 0.448 nan 8.270 nan 0.000 0.440 128 F N 1.102 120.949 119.950 -0.172 0.000 2.969 128 F HA -0.246 4.281 4.527 0.000 0.000 0.273 128 F C -0.103 175.675 175.800 -0.037 0.000 0.986 128 F CA -0.478 57.346 58.000 -0.294 0.000 0.926 128 F CB -1.248 37.441 39.000 -0.518 0.000 0.887 128 F HN 0.173 nan 8.300 nan 0.000 0.816 129 N N 0.821 119.663 118.700 0.238 0.000 2.482 129 N HA 0.308 5.048 4.740 0.000 0.000 0.279 129 N C 0.233 176.011 175.510 0.447 0.000 1.182 129 N CA -0.777 52.394 53.050 0.202 0.000 0.969 129 N CB 0.824 39.226 38.487 -0.141 0.000 1.201 129 N HN 0.306 nan 8.380 nan 0.000 0.523 130 R N 1.150 121.838 120.500 0.313 0.000 2.570 130 R HA -0.051 4.289 4.340 0.000 0.000 0.277 130 R C 0.280 176.731 176.300 0.251 0.000 1.039 130 R CA -0.241 55.982 56.100 0.204 0.000 1.065 130 R CB 0.388 30.718 30.300 0.050 0.000 0.964 130 R HN 0.578 nan 8.270 nan 0.000 0.428 131 Q N 4.063 123.928 119.800 0.108 0.000 2.308 131 Q HA -0.178 4.162 4.340 0.000 0.000 0.313 131 Q C -0.769 175.266 176.000 0.058 0.000 1.075 131 Q CA 0.571 56.441 55.803 0.113 0.000 0.995 131 Q CB 0.463 29.214 28.738 0.021 0.000 1.107 131 Q HN 0.757 nan 8.270 nan 0.000 0.380 132 D N 1.015 121.437 120.400 0.037 0.000 3.079 132 D HA -0.267 4.373 4.640 0.000 0.000 0.214 132 D C 0.909 177.017 176.300 -0.320 0.000 1.145 132 D CA 1.514 55.360 54.000 -0.256 0.000 0.958 132 D CB -1.469 39.213 40.800 -0.197 0.000 1.117 132 D HN 0.984 nan 8.370 nan 0.000 0.416 133 H N 0.323 119.382 119.070 -0.020 0.000 2.460 133 H HA -0.194 4.362 4.556 0.000 0.000 0.297 133 H C 1.724 177.049 175.328 -0.004 0.000 1.103 133 H CA 2.063 58.113 56.048 0.004 0.000 1.292 133 H CB -0.712 29.096 29.762 0.076 0.000 1.376 133 H HN 0.652 nan 8.280 nan 0.000 0.531 134 H N 0.006 118.579 119.070 -0.828 0.000 2.555 134 H HA 0.228 4.784 4.556 0.000 0.000 0.269 134 H C 1.728 176.938 175.328 -0.196 0.000 0.988 134 H CA 0.330 56.085 56.048 -0.488 0.000 1.178 134 H CB 0.063 29.513 29.762 -0.520 0.000 1.373 134 H HN 0.260 nan 8.280 nan 0.000 0.588 135 K N -0.500 119.545 120.400 -0.591 0.000 2.356 135 K HA 0.112 4.432 4.320 0.000 0.000 0.195 135 K C -0.074 176.423 176.600 -0.172 0.000 1.037 135 K CA 0.229 56.303 56.287 -0.356 0.000 1.014 135 K CB 0.544 32.798 32.500 -0.410 0.000 0.815 135 K HN -0.005 nan 8.250 nan 0.000 0.507 136 K N 0.592 120.908 120.400 -0.139 0.000 2.581 136 K HA 0.179 4.499 4.320 0.000 0.000 0.249 136 K C -0.219 176.363 176.600 -0.030 0.000 0.966 136 K CA -0.207 56.038 56.287 -0.070 0.000 0.811 136 K CB 1.246 33.705 32.500 -0.068 0.000 1.223 136 K HN -0.259 nan 8.250 nan 0.000 0.438 137 K N 1.686 122.079 120.400 -0.011 0.000 2.152 137 K HA -0.213 4.107 4.320 0.000 0.000 0.206 137 K C 1.381 177.990 176.600 0.014 0.000 1.048 137 K CA 1.848 58.141 56.287 0.011 0.000 0.933 137 K CB 0.033 32.539 32.500 0.010 0.000 0.721 137 K HN 0.546 nan 8.250 nan 0.000 0.447 138 R N 0.475 120.975 120.500 0.001 0.000 2.189 138 R HA -0.014 4.326 4.340 0.000 0.000 0.223 138 R C 0.264 176.567 176.300 0.005 0.000 1.092 138 R CA 0.586 56.687 56.100 0.001 0.000 0.989 138 R CB -0.245 30.051 30.300 -0.007 0.000 0.876 138 R HN -0.144 nan 8.270 nan 0.000 0.457 139 V N 3.161 123.080 119.914 0.008 0.000 2.368 139 V HA 0.130 4.250 4.120 0.000 0.000 0.266 139 V C 0.491 176.624 176.094 0.066 0.000 1.045 139 V CA -0.536 61.776 62.300 0.021 0.000 0.899 139 V CB 0.988 32.815 31.823 0.006 0.000 1.006 139 V HN 0.445 nan 8.190 nan 0.000 0.470 140 S N 3.194 118.926 115.700 0.053 0.000 2.645 140 S HA 0.128 4.598 4.470 0.000 0.000 0.266 140 S C 1.330 175.965 174.600 0.058 0.000 1.258 140 S CA 0.415 58.651 58.200 0.059 0.000 0.990 140 S CB 1.333 64.550 63.200 0.029 0.000 0.967 140 S HN 0.656 nan 8.310 nan 0.000 0.556 141 T N 0.955 115.504 114.554 -0.008 0.000 2.867 141 T HA 0.005 4.355 4.350 0.000 0.000 0.268 141 T C 1.083 175.769 174.700 -0.023 0.000 1.057 141 T CA 1.231 63.249 62.100 -0.136 0.000 1.136 141 T CB -0.712 68.034 68.868 -0.203 0.000 0.874 141 T HN 0.777 nan 8.240 nan 0.000 0.466 142 S N 1.448 117.160 115.700 0.020 0.000 2.593 142 S HA -0.058 4.412 4.470 0.000 0.000 0.300 142 S C -0.197 174.476 174.600 0.120 0.000 1.267 142 S CA -0.523 57.718 58.200 0.069 0.000 1.065 142 S CB -0.141 63.085 63.200 0.044 0.000 0.807 142 S HN 0.509 nan 8.310 nan 0.000 0.499 143 W N 6.607 127.893 121.300 -0.023 0.000 2.251 143 W HA 0.287 4.947 4.660 0.000 0.000 0.327 143 W C -0.407 176.100 176.519 -0.021 0.000 1.361 143 W CA -0.547 56.788 57.345 -0.017 0.000 1.234 143 W CB 0.399 29.835 29.460 -0.039 0.000 1.212 143 W HN 0.571 nan 8.180 nan 0.000 0.557 144 R N 5.330 125.319 120.500 -0.852 0.000 2.538 144 R HA 0.137 4.477 4.340 0.000 0.000 0.292 144 R C -0.477 175.131 176.300 -1.153 0.000 1.008 144 R CA -1.086 54.572 56.100 -0.736 0.000 0.896 144 R CB 1.881 31.959 30.300 -0.370 0.000 1.187 144 R HN 0.563 nan 8.270 nan 0.000 0.440 145 K N 4.672 124.619 120.400 -0.755 0.000 2.453 145 K HA 0.045 4.365 4.320 0.000 0.000 0.280 145 K C -1.814 174.569 176.600 -0.361 0.000 1.045 145 K CA -0.763 55.243 56.287 -0.467 0.000 1.059 145 K CB 0.420 32.850 32.500 -0.116 0.000 0.901 145 K HN 0.219 nan 8.250 nan 0.000 0.475 146 P HA 0.014 nan 4.420 nan 0.000 0.269 146 P C -0.546 176.700 177.300 -0.090 0.000 1.252 146 P CA 0.012 63.006 63.100 -0.178 0.000 0.780 146 P CB 0.751 32.391 31.700 -0.100 0.000 0.829 147 R N 2.227 122.674 120.500 -0.089 0.000 2.254 147 R HA 0.092 4.432 4.340 0.000 0.000 0.195 147 R C 1.363 177.642 176.300 -0.035 0.000 0.957 147 R CA 0.080 56.148 56.100 -0.054 0.000 1.024 147 R CB -0.271 29.994 30.300 -0.058 0.000 0.952 147 R HN 0.482 nan 8.270 nan 0.000 0.484 148 G N 2.303 111.081 108.800 -0.037 0.000 2.202 148 G HA2 -0.094 3.866 3.960 0.000 0.000 0.251 148 G HA3 -0.094 3.866 3.960 0.000 0.000 0.251 148 G C 0.821 175.714 174.900 -0.012 0.000 1.219 148 G CA -0.280 44.806 45.100 -0.024 0.000 0.943 148 G HN 0.145 nan 8.290 nan 0.000 0.465 149 Q N 1.719 121.514 119.800 -0.009 0.000 2.248 149 Q HA -0.127 4.213 4.340 0.000 0.000 0.208 149 Q C 2.021 178.022 176.000 0.002 0.000 0.984 149 Q CA 1.168 56.969 55.803 -0.002 0.000 0.875 149 Q CB -0.047 28.690 28.738 -0.003 0.000 0.910 149 Q HN 0.739 nan 8.270 nan 0.000 0.433 150 L N -0.140 121.083 121.223 -0.001 0.000 2.808 150 L HA 0.208 4.548 4.340 0.000 0.000 0.246 150 L C 0.745 177.618 176.870 0.005 0.000 1.153 150 L CA -0.411 54.431 54.840 0.003 0.000 0.956 150 L CB 0.594 42.653 42.059 0.001 0.000 1.270 150 L HN -0.131 nan 8.230 nan 0.000 0.528 151 S N 0.825 116.526 115.700 0.003 0.000 2.563 151 S HA -0.020 4.450 4.470 0.000 0.000 0.294 151 S C 1.449 176.061 174.600 0.020 0.000 1.279 151 S CA -0.208 57.995 58.200 0.005 0.000 1.069 151 S CB 0.516 63.714 63.200 -0.002 0.000 0.828 151 S HN 0.164 nan 8.310 nan 0.000 0.497 152 K N 3.998 124.413 120.400 0.025 0.000 2.155 152 K HA -0.097 4.223 4.320 0.000 0.000 0.203 152 K C 2.059 178.690 176.600 0.052 0.000 1.052 152 K CA 1.201 57.509 56.287 0.035 0.000 0.948 152 K CB -0.433 32.088 32.500 0.035 0.000 0.728 152 K HN 0.814 nan 8.250 nan 0.000 0.448 153 Q N 1.205 121.043 119.800 0.062 0.000 1.990 153 Q HA -0.114 4.226 4.340 0.000 0.000 0.200 153 Q C 2.302 178.359 176.000 0.095 0.000 0.980 153 Q CA 1.191 57.051 55.803 0.095 0.000 0.832 153 Q CB -0.034 28.774 28.738 0.116 0.000 0.897 153 Q HN 0.132 nan 8.270 nan 0.000 0.427 154 R N 0.137 120.680 120.500 0.072 0.000 2.153 154 R HA -0.202 4.138 4.340 0.000 0.000 0.252 154 R C 1.952 178.291 176.300 0.065 0.000 1.158 154 R CA 1.923 58.063 56.100 0.067 0.000 0.975 154 R CB -0.052 30.267 30.300 0.033 0.000 0.871 154 R HN 0.234 nan 8.270 nan 0.000 0.450 155 R N -1.187 119.345 120.500 0.055 0.000 2.299 155 R HA 0.050 4.390 4.340 0.000 0.000 0.197 155 R C 0.799 177.133 176.300 0.058 0.000 0.971 155 R CA 0.559 56.688 56.100 0.049 0.000 1.030 155 R CB 0.337 30.659 30.300 0.037 0.000 0.932 155 R HN 0.465 nan 8.270 nan 0.000 0.477 156 G N 1.818 110.662 108.800 0.073 0.000 2.289 156 G HA2 -0.261 3.700 3.960 0.000 0.000 0.280 156 G HA3 -0.261 3.700 3.960 0.000 0.000 0.280 156 G C -0.035 174.904 174.900 0.064 0.000 1.089 156 G CA -0.306 44.842 45.100 0.080 0.000 0.939 156 G HN 0.239 nan 8.290 nan 0.000 0.499 157 I N 0.451 121.056 120.570 0.059 0.000 2.396 157 I HA 0.154 4.324 4.170 0.000 0.000 0.289 157 I C 1.186 177.332 176.117 0.049 0.000 1.056 157 I CA -0.451 60.877 61.300 0.047 0.000 1.365 157 I CB 1.020 39.045 38.000 0.041 0.000 1.407 157 I HN 0.205 nan 8.210 nan 0.000 0.509 158 K N 5.478 125.902 120.400 0.041 0.000 2.472 158 K HA 0.112 4.432 4.320 0.000 0.000 0.280 158 K C 0.886 177.506 176.600 0.032 0.000 1.028 158 K CA 1.103 57.412 56.287 0.037 0.000 1.045 158 K CB 0.229 32.746 32.500 0.028 0.000 0.902 158 K HN 0.955 nan 8.250 nan 0.000 0.478 159 G N 4.023 112.843 108.800 0.033 0.000 2.284 159 G HA2 -0.160 3.800 3.960 0.000 0.000 0.201 159 G HA3 -0.160 3.800 3.960 0.000 0.000 0.201 159 G C 0.470 175.393 174.900 0.038 0.000 0.998 159 G CA -0.303 44.813 45.100 0.026 0.000 0.651 159 G HN 0.581 nan 8.290 nan 0.000 0.489 160 K N 1.451 121.884 120.400 0.055 0.000 2.437 160 K HA 0.483 4.803 4.320 0.000 0.000 0.198 160 K C 1.134 177.795 176.600 0.101 0.000 1.024 160 K CA 0.721 57.054 56.287 0.077 0.000 1.148 160 K CB 0.234 32.782 32.500 0.079 0.000 0.860 160 K HN 1.731 nan 8.250 nan 0.000 0.515 161 G N 1.603 110.449 108.800 0.078 0.000 2.692 161 G HA2 -0.166 3.794 3.960 0.000 0.000 0.686 161 G HA3 -0.166 3.794 3.960 0.000 0.000 0.686 161 G C -1.205 173.753 174.900 0.097 0.000 1.243 161 G CA -0.926 44.220 45.100 0.076 0.000 0.782 161 G HN 0.125 nan 8.290 nan 0.000 0.625 162 D N 0.484 120.896 120.400 0.020 0.000 2.345 162 D HA 0.477 5.117 4.640 0.000 0.000 0.247 162 D C 0.660 177.049 176.300 0.148 0.000 1.108 162 D CA 0.594 54.624 54.000 0.049 0.000 0.894 162 D CB 1.301 42.015 40.800 -0.144 0.000 1.203 162 D HN 0.345 nan 8.370 nan 0.000 0.430 163 T N 1.162 115.831 114.554 0.192 0.000 2.845 163 T HA 0.197 4.547 4.350 0.000 0.000 0.288 163 T C 0.276 174.936 174.700 -0.066 0.000 0.980 163 T CA -0.591 61.628 62.100 0.198 0.000 1.071 163 T CB 1.115 70.135 68.868 0.253 0.000 0.941 163 T HN -0.009 nan 8.240 nan 0.000 0.487 164 V N 5.208 124.837 119.914 -0.476 0.000 2.557 164 V HA 0.140 4.260 4.120 0.000 0.000 0.301 164 V C 0.531 176.454 176.094 -0.286 0.000 1.026 164 V CA 0.779 62.557 62.300 -0.870 0.000 1.137 164 V CB 0.047 31.234 31.823 -1.060 0.000 0.917 164 V HN 0.846 nan 8.190 nan 0.000 0.484 165 E N 2.415 122.521 120.200 -0.156 0.000 2.433 165 E HA 0.573 4.923 4.350 0.000 0.000 0.278 165 E C 0.549 177.220 176.600 0.119 0.000 0.976 165 E CA -0.379 56.071 56.400 0.083 0.000 0.793 165 E CB 1.950 31.803 29.700 0.255 0.000 1.311 165 E HN 0.520 nan 8.360 nan 0.000 0.460 166 A N 0.988 123.857 122.820 0.082 0.000 2.067 166 A HA -0.062 4.258 4.320 0.000 0.000 0.219 166 A C 1.842 179.482 177.584 0.095 0.000 1.158 166 A CA 1.774 53.849 52.037 0.064 0.000 0.661 166 A CB -0.809 18.213 19.000 0.036 0.000 0.801 166 A HN 0.692 nan 8.150 nan 0.000 0.452 167 G N -1.433 107.437 108.800 0.117 0.000 2.479 167 G HA2 -0.149 3.811 3.960 0.000 0.000 0.220 167 G HA3 -0.149 3.811 3.960 0.000 0.000 0.220 167 G C 1.043 175.919 174.900 -0.040 0.000 1.115 167 G CA 0.895 46.003 45.100 0.014 0.000 0.757 167 G HN 0.489 nan 8.290 nan 0.000 0.560 168 F N 0.738 120.703 119.950 0.024 0.000 2.789 168 F HA 0.324 4.851 4.527 0.000 0.000 0.300 168 F C 1.551 177.369 175.800 0.030 0.000 1.132 168 F CA -0.432 57.603 58.000 0.058 0.000 1.404 168 F CB 0.128 39.223 39.000 0.159 0.000 1.114 168 F HN -0.179 nan 8.300 nan 0.000 0.584 169 R N 1.211 121.803 120.500 0.154 0.000 2.758 169 R HA 0.023 4.363 4.340 0.000 0.000 0.263 169 R C 0.733 177.073 176.300 0.066 0.000 1.010 169 R CA 0.242 56.393 56.100 0.084 0.000 1.114 169 R CB 0.037 30.364 30.300 0.044 0.000 0.985 169 R HN 0.213 nan 8.270 nan 0.000 0.439 170 S N 1.565 117.297 115.700 0.053 0.000 2.646 170 S HA 0.453 4.923 4.470 0.000 0.000 0.276 170 S C -2.409 172.208 174.600 0.027 0.000 1.222 170 S CA -1.509 56.716 58.200 0.042 0.000 1.014 170 S CB 1.231 64.457 63.200 0.043 0.000 0.991 170 S HN 0.261 nan 8.310 nan 0.000 0.533 171 P HA 0.101 nan 4.420 nan 0.000 0.262 171 P C 0.872 178.181 177.300 0.016 0.000 1.182 171 P CA 0.164 63.273 63.100 0.015 0.000 0.761 171 P CB 0.102 31.810 31.700 0.013 0.000 0.795 172 T N 3.096 117.658 114.554 0.013 0.000 2.597 172 T HA -0.297 4.053 4.350 0.000 0.000 0.267 172 T C 1.765 176.474 174.700 0.015 0.000 1.053 172 T CA 2.284 64.393 62.100 0.014 0.000 1.165 172 T CB -0.675 68.199 68.868 0.010 0.000 0.863 172 T HN 0.501 nan 8.240 nan 0.000 0.427 173 A N -0.083 122.745 122.820 0.013 0.000 2.032 173 A HA -0.056 4.264 4.320 0.000 0.000 0.221 173 A C 2.328 179.922 177.584 0.016 0.000 1.165 173 A CA 1.728 53.773 52.037 0.012 0.000 0.645 173 A CB -0.441 18.564 19.000 0.008 0.000 0.807 173 A HN 0.449 nan 8.150 nan 0.000 0.453 174 V N -1.264 118.661 119.914 0.019 0.000 3.570 174 V HA 0.116 4.236 4.120 0.000 0.000 0.257 174 V C 1.139 177.252 176.094 0.032 0.000 1.272 174 V CA -0.073 62.242 62.300 0.024 0.000 1.079 174 V CB -0.453 31.383 31.823 0.022 0.000 0.829 174 V HN 0.565 nan 8.190 nan 0.000 0.454 175 R N 1.299 121.816 120.500 0.029 0.000 2.474 175 R HA 0.099 4.439 4.340 0.000 0.000 0.290 175 R C 1.321 177.642 176.300 0.035 0.000 0.918 175 R CA 1.385 57.504 56.100 0.031 0.000 1.130 175 R CB -0.294 30.021 30.300 0.026 0.000 0.881 175 R HN 0.567 nan 8.270 nan 0.000 0.416 176 G N 3.091 111.914 108.800 0.038 0.000 2.176 176 G HA2 -0.299 3.661 3.960 0.000 0.000 0.253 176 G HA3 -0.299 3.661 3.960 0.000 0.000 0.253 176 G C -0.136 174.802 174.900 0.063 0.000 0.979 176 G CA 0.278 45.404 45.100 0.044 0.000 0.641 176 G HN 0.581 nan 8.290 nan 0.000 0.530 177 K N 0.925 121.366 120.400 0.068 0.000 2.249 177 K HA 0.306 4.626 4.320 0.000 0.000 0.280 177 K C 0.743 177.423 176.600 0.133 0.000 1.033 177 K CA -0.758 55.590 56.287 0.101 0.000 0.946 177 K CB 0.592 33.140 32.500 0.079 0.000 1.005 177 K HN 0.383 nan 8.250 nan 0.000 0.469 178 H N 4.819 123.936 119.070 0.079 0.000 2.913 178 H HA -0.018 4.538 4.556 0.000 0.000 0.365 178 H C -1.617 173.750 175.328 0.066 0.000 1.155 178 H CA -0.905 55.192 56.048 0.083 0.000 1.417 178 H CB 1.019 30.855 29.762 0.123 0.000 1.386 178 H HN 0.447 nan 8.280 nan 0.000 0.614 179 P HA -0.148 nan 4.420 nan 0.000 0.225 179 P C 1.225 178.617 177.300 0.154 0.000 1.148 179 P CA 1.529 64.649 63.100 0.032 0.000 0.779 179 P CB 0.061 31.718 31.700 -0.072 0.000 0.780 180 S N -1.410 114.544 115.700 0.424 0.000 2.489 180 S HA 0.171 4.641 4.470 0.000 0.000 0.228 180 S C 1.789 176.379 174.600 -0.018 0.000 0.995 180 S CA 0.954 59.266 58.200 0.187 0.000 0.934 180 S CB -1.121 62.208 63.200 0.215 0.000 0.771 180 S HN 0.311 nan 8.310 nan 0.000 0.522 181 G N -0.010 108.822 108.800 0.052 0.000 2.213 181 G HA2 -0.214 3.746 3.960 0.000 0.000 0.226 181 G HA3 -0.214 3.746 3.960 0.000 0.000 0.226 181 G C 0.007 174.884 174.900 -0.038 0.000 0.992 181 G CA -0.202 44.871 45.100 -0.045 0.000 0.632 181 G HN 0.510 nan 8.290 nan 0.000 0.511 182 F N 1.956 121.927 119.950 0.034 0.000 2.459 182 F HA 0.422 4.949 4.527 0.000 0.000 0.346 182 F C 1.042 176.860 175.800 0.029 0.000 1.128 182 F CA -0.253 57.746 58.000 -0.002 0.000 1.268 182 F CB 0.614 39.568 39.000 -0.076 0.000 1.161 182 F HN -0.045 nan 8.300 nan 0.000 0.583 183 E N 2.737 123.097 120.200 0.267 0.000 2.249 183 E HA 0.166 4.516 4.350 0.000 0.000 0.280 183 E C -0.565 176.104 176.600 0.115 0.000 1.016 183 E CA -0.383 56.108 56.400 0.151 0.000 0.830 183 E CB 1.281 31.044 29.700 0.104 0.000 1.081 183 E HN 0.582 nan 8.360 nan 0.000 0.395 184 E N 0.886 121.138 120.200 0.086 0.000 2.283 184 E HA 0.412 4.762 4.350 0.000 0.000 0.271 184 E C -0.692 175.912 176.600 0.007 0.000 1.031 184 E CA -0.700 55.720 56.400 0.034 0.000 0.868 184 E CB 1.792 31.525 29.700 0.056 0.000 1.094 184 E HN 0.085 nan 8.360 nan 0.000 0.401 185 V N 2.452 122.348 119.914 -0.031 0.000 2.569 185 V HA 0.247 4.367 4.120 0.000 0.000 0.301 185 V C -0.321 175.733 176.094 -0.066 0.000 1.044 185 V CA -0.862 61.416 62.300 -0.036 0.000 0.874 185 V CB 1.688 33.486 31.823 -0.041 0.000 1.002 185 V HN 0.545 nan 8.190 nan 0.000 0.424 186 R N 3.077 123.535 120.500 -0.070 0.000 2.316 186 R HA 0.538 4.878 4.340 0.000 0.000 0.314 186 R C -0.927 175.237 176.300 -0.228 0.000 1.069 186 R CA 0.187 56.202 56.100 -0.142 0.000 0.959 186 R CB 1.075 31.311 30.300 -0.107 0.000 0.987 186 R HN 0.543 nan 8.270 nan 0.000 0.446 187 V N 5.726 125.462 119.914 -0.296 0.000 2.540 187 V HA 0.331 4.451 4.120 0.000 0.000 0.302 187 V C -0.208 175.666 176.094 -0.367 0.000 1.035 187 V CA -0.362 61.781 62.300 -0.261 0.000 0.873 187 V CB 1.752 33.498 31.823 -0.129 0.000 0.992 187 V HN 0.979 nan 8.190 nan 0.000 0.428 188 H N 5.544 124.610 119.070 -0.007 0.000 2.885 188 H HA 0.295 4.851 4.556 0.000 0.000 0.260 188 H C 0.465 175.789 175.328 -0.005 0.000 0.985 188 H CA 0.584 56.629 56.048 -0.004 0.000 1.210 188 H CB 0.738 30.499 29.762 -0.002 0.000 1.466 188 H HN 0.827 nan 8.280 nan 0.000 0.493 189 N N -1.197 117.557 118.700 0.089 0.000 3.364 189 N HA 0.066 4.806 4.740 0.000 0.000 0.294 189 N C 0.282 175.803 175.510 0.019 0.000 1.562 189 N CA -0.527 52.553 53.050 0.049 0.000 0.862 189 N CB 1.689 40.208 38.487 0.054 0.000 1.691 189 N HN -0.270 nan 8.380 nan 0.000 0.572 190 V N 0.619 120.540 119.914 0.012 0.000 2.427 190 V HA -0.162 3.958 4.120 0.000 0.000 0.248 190 V C 1.495 177.590 176.094 0.002 0.000 1.051 190 V CA 1.692 63.992 62.300 0.001 0.000 1.048 190 V CB -0.771 31.051 31.823 -0.001 0.000 0.666 190 V HN 0.630 nan 8.190 nan 0.000 0.456 191 D N 0.193 120.598 120.400 0.009 0.000 2.263 191 D HA -0.155 4.485 4.640 0.000 0.000 0.208 191 D C 1.679 177.984 176.300 0.010 0.000 0.971 191 D CA 1.085 55.091 54.000 0.009 0.000 0.867 191 D CB -0.208 40.599 40.800 0.013 0.000 0.929 191 D HN 0.450 nan 8.370 nan 0.000 0.492 192 D N 0.236 120.645 120.400 0.014 0.000 2.310 192 D HA -0.048 4.592 4.640 0.000 0.000 0.212 192 D C 2.153 178.447 176.300 -0.010 0.000 0.965 192 D CA 0.148 54.155 54.000 0.011 0.000 0.879 192 D CB 0.037 40.846 40.800 0.014 0.000 0.921 192 D HN 0.307 nan 8.370 nan 0.000 0.510 193 L N 0.424 121.637 121.223 -0.016 0.000 2.376 193 L HA 0.007 4.347 4.340 0.000 0.000 0.219 193 L C 1.177 178.035 176.870 -0.020 0.000 1.133 193 L CA 0.319 55.143 54.840 -0.027 0.000 0.816 193 L CB -0.145 41.896 42.059 -0.029 0.000 0.933 193 L HN -0.099 nan 8.230 nan 0.000 0.449 194 E N 0.269 120.462 120.200 -0.011 0.000 2.299 194 E HA 0.230 4.580 4.350 0.000 0.000 0.272 194 E C 0.876 177.472 176.600 -0.006 0.000 1.043 194 E CA 0.654 57.049 56.400 -0.008 0.000 0.895 194 E CB 0.438 30.136 29.700 -0.003 0.000 1.011 194 E HN 0.280 nan 8.360 nan 0.000 0.432 195 G N 2.798 111.594 108.800 -0.006 0.000 2.179 195 G HA2 -0.237 3.723 3.960 0.000 0.000 0.220 195 G HA3 -0.237 3.723 3.960 0.000 0.000 0.220 195 G C 0.035 174.931 174.900 -0.005 0.000 0.990 195 G CA -0.010 45.088 45.100 -0.003 0.000 0.646 195 G HN 0.500 nan 8.290 nan 0.000 0.517 196 V N 1.899 121.805 119.914 -0.013 0.000 2.461 196 V HA 0.428 4.548 4.120 0.000 0.000 0.275 196 V C 0.191 176.276 176.094 -0.016 0.000 1.047 196 V CA -0.393 61.895 62.300 -0.020 0.000 0.955 196 V CB 1.736 33.535 31.823 -0.040 0.000 0.988 196 V HN 0.335 nan 8.190 nan 0.000 0.471 197 D N 4.297 124.695 120.400 -0.002 0.000 2.393 197 D HA 0.188 4.828 4.640 0.000 0.000 0.232 197 D C 1.315 177.626 176.300 0.018 0.000 1.192 197 D CA 0.183 54.191 54.000 0.013 0.000 0.882 197 D CB 1.525 42.344 40.800 0.031 0.000 1.038 197 D HN 0.624 nan 8.370 nan 0.000 0.499 198 G N 3.536 112.336 108.800 0.000 0.000 2.479 198 G HA2 -0.259 3.701 3.960 0.000 0.000 0.220 198 G HA3 -0.259 3.701 3.960 0.000 0.000 0.220 198 G C 1.119 176.083 174.900 0.107 0.000 1.115 198 G CA 0.336 45.431 45.100 -0.009 0.000 0.757 198 G HN 0.465 nan 8.290 nan 0.000 0.560 199 D N -0.408 120.066 120.400 0.123 0.000 2.162 199 D HA -0.010 4.630 4.640 0.000 0.000 0.203 199 D C 2.383 178.832 176.300 0.248 0.000 0.967 199 D CA 1.100 55.197 54.000 0.163 0.000 0.840 199 D CB -0.057 40.790 40.800 0.078 0.000 0.972 199 D HN 0.210 nan 8.370 nan 0.000 0.482 200 T N 0.139 114.817 114.554 0.206 0.000 3.033 200 T HA 0.070 4.420 4.350 0.000 0.000 0.248 200 T C 0.355 175.261 174.700 0.344 0.000 1.040 200 T CA 0.274 62.501 62.100 0.211 0.000 1.133 200 T CB 0.650 69.580 68.868 0.103 0.000 0.895 200 T HN 0.073 nan 8.240 nan 0.000 0.465 201 E N 0.491 120.813 120.200 0.203 0.000 2.227 201 E HA 0.706 5.056 4.350 0.000 0.000 0.268 201 E C -1.082 175.334 176.600 -0.306 0.000 0.907 201 E CA -0.820 55.616 56.400 0.061 0.000 0.786 201 E CB 2.167 31.870 29.700 0.006 0.000 1.191 201 E HN 0.232 nan 8.360 nan 0.000 0.411 202 A N 1.864 124.401 122.820 -0.471 0.000 2.356 202 A HA 0.617 4.937 4.320 0.000 0.000 0.323 202 A C -0.970 176.425 177.584 -0.315 0.000 1.119 202 A CA -0.677 50.944 52.037 -0.694 0.000 0.790 202 A CB 1.636 20.026 19.000 -1.018 0.000 1.273 202 A HN 0.397 nan 8.150 nan 0.000 0.452 203 V N 1.521 121.278 119.914 -0.263 0.000 2.547 203 V HA 0.622 4.742 4.120 0.000 0.000 0.299 203 V C 0.018 176.033 176.094 -0.131 0.000 1.040 203 V CA -0.687 61.515 62.300 -0.162 0.000 0.913 203 V CB 1.599 33.340 31.823 -0.136 0.000 0.992 203 V HN 0.917 nan 8.190 nan 0.000 0.449 204 R N 5.878 126.318 120.500 -0.101 0.000 2.320 204 R HA 0.517 4.857 4.340 0.000 0.000 0.319 204 R C -0.796 175.448 176.300 -0.095 0.000 0.969 204 R CA -0.562 55.493 56.100 -0.075 0.000 0.857 204 R CB 0.835 31.110 30.300 -0.041 0.000 1.160 204 R HN 0.728 nan 8.270 nan 0.000 0.491 205 I N 4.512 125.035 120.570 -0.077 0.000 2.505 205 I HA 0.081 4.251 4.170 0.000 0.000 0.287 205 I C 0.965 177.038 176.117 -0.074 0.000 1.104 205 I CA -0.074 61.176 61.300 -0.083 0.000 1.387 205 I CB 0.954 38.927 38.000 -0.045 0.000 1.404 205 I HN 0.743 nan 8.210 nan 0.000 0.528 206 A N 5.052 127.794 122.820 -0.129 0.000 2.609 206 A HA -0.036 4.284 4.320 0.000 0.000 0.232 206 A C 1.542 179.134 177.584 0.012 0.000 1.041 206 A CA 0.624 52.627 52.037 -0.056 0.000 0.753 206 A CB 0.149 19.156 19.000 0.012 0.000 0.966 206 A HN 0.938 nan 8.150 nan 0.000 0.510 207 S N 1.584 117.301 115.700 0.029 0.000 2.423 207 S HA -0.138 4.332 4.470 0.000 0.000 0.231 207 S C 1.500 176.123 174.600 0.039 0.000 1.014 207 S CA 1.338 59.556 58.200 0.030 0.000 0.965 207 S CB -0.239 62.978 63.200 0.028 0.000 0.785 207 S HN 0.745 nan 8.310 nan 0.000 0.495 208 K N 0.989 121.423 120.400 0.056 0.000 2.211 208 K HA 0.083 4.403 4.320 0.000 0.000 0.203 208 K C 0.231 176.860 176.600 0.049 0.000 1.050 208 K CA 0.514 56.832 56.287 0.052 0.000 0.945 208 K CB -0.467 32.070 32.500 0.061 0.000 0.732 208 K HN 0.282 nan 8.250 nan 0.000 0.451 209 V N 2.031 121.981 119.914 0.060 0.000 2.694 209 V HA -0.027 4.093 4.120 0.000 0.000 0.306 209 V C 1.096 177.209 176.094 0.031 0.000 1.054 209 V CA 0.005 62.334 62.300 0.048 0.000 1.161 209 V CB 0.580 32.431 31.823 0.045 0.000 0.916 209 V HN 0.293 nan 8.190 nan 0.000 0.490 210 G N 2.745 111.560 108.800 0.025 0.000 2.562 210 G HA2 0.448 4.408 3.960 0.000 0.000 0.275 210 G HA3 0.448 4.408 3.960 0.000 0.000 0.275 210 G C 1.036 175.946 174.900 0.017 0.000 1.196 210 G CA -0.046 45.065 45.100 0.019 0.000 0.908 210 G HN 1.037 nan 8.290 nan 0.000 0.524 211 A N 0.380 123.209 122.820 0.015 0.000 1.873 211 A HA -0.156 4.164 4.320 0.000 0.000 0.218 211 A C 2.358 179.948 177.584 0.010 0.000 1.193 211 A CA 2.107 54.153 52.037 0.014 0.000 0.629 211 A CB -0.616 18.393 19.000 0.014 0.000 0.826 211 A HN 0.711 nan 8.150 nan 0.000 0.447 212 R N -0.293 120.213 120.500 0.009 0.000 2.096 212 R HA -0.224 4.116 4.340 0.000 0.000 0.240 212 R C 2.275 178.579 176.300 0.006 0.000 1.139 212 R CA 2.255 58.359 56.100 0.007 0.000 0.952 212 R CB -0.281 30.023 30.300 0.007 0.000 0.854 212 R HN 0.548 nan 8.270 nan 0.000 0.436 213 K N -0.120 120.285 120.400 0.009 0.000 2.228 213 K HA -0.068 4.252 4.320 0.000 0.000 0.202 213 K C 2.203 178.806 176.600 0.005 0.000 1.051 213 K CA 0.737 57.029 56.287 0.009 0.000 0.960 213 K CB 0.107 32.617 32.500 0.016 0.000 0.743 213 K HN 0.147 nan 8.250 nan 0.000 0.458 214 R N 0.681 121.184 120.500 0.006 0.000 2.080 214 R HA -0.181 4.159 4.340 0.000 0.000 0.236 214 R C 2.256 178.552 176.300 -0.006 0.000 1.137 214 R CA 1.995 58.096 56.100 0.001 0.000 0.943 214 R CB -0.282 30.022 30.300 0.006 0.000 0.846 214 R HN 0.338 nan 8.270 nan 0.000 0.431 215 E N 0.711 120.909 120.200 -0.004 0.000 2.086 215 E HA -0.271 4.079 4.350 0.000 0.000 0.200 215 E C 2.040 178.633 176.600 -0.012 0.000 1.012 215 E CA 1.606 58.001 56.400 -0.008 0.000 0.812 215 E CB 0.065 29.762 29.700 -0.004 0.000 0.743 215 E HN 0.264 nan 8.360 nan 0.000 0.453 216 R N -0.008 120.487 120.500 -0.008 0.000 2.081 216 R HA -0.093 4.247 4.340 0.000 0.000 0.235 216 R C 2.567 178.859 176.300 -0.014 0.000 1.131 216 R CA 1.542 57.636 56.100 -0.010 0.000 0.960 216 R CB -0.306 29.991 30.300 -0.005 0.000 0.856 216 R HN 0.320 nan 8.270 nan 0.000 0.436 217 I N 0.833 121.394 120.570 -0.014 0.000 2.226 217 I HA -0.246 3.924 4.170 0.000 0.000 0.245 217 I C 2.019 178.118 176.117 -0.031 0.000 1.100 217 I CA 1.425 62.712 61.300 -0.021 0.000 1.374 217 I CB -0.283 37.705 38.000 -0.021 0.000 1.057 217 I HN 0.240 nan 8.210 nan 0.000 0.413 218 E N 0.692 120.874 120.200 -0.031 0.000 2.150 218 E HA -0.249 4.101 4.350 0.000 0.000 0.193 218 E C 2.034 178.609 176.600 -0.041 0.000 0.985 218 E CA 1.405 57.781 56.400 -0.041 0.000 0.814 218 E CB -0.024 29.653 29.700 -0.039 0.000 0.752 218 E HN 0.642 nan 8.360 nan 0.000 0.466 219 E N 0.893 121.074 120.200 -0.032 0.000 2.112 219 E HA -0.161 4.189 4.350 0.000 0.000 0.190 219 E C 1.791 178.373 176.600 -0.030 0.000 0.979 219 E CA 0.803 57.185 56.400 -0.030 0.000 0.814 219 E CB -0.090 29.596 29.700 -0.024 0.000 0.762 219 E HN 0.143 nan 8.360 nan 0.000 0.460 220 E N 0.455 120.639 120.200 -0.027 0.000 2.285 220 E HA -0.028 4.322 4.350 0.000 0.000 0.194 220 E C 1.881 178.461 176.600 -0.033 0.000 0.997 220 E CA 0.647 57.032 56.400 -0.026 0.000 0.845 220 E CB 0.047 29.735 29.700 -0.021 0.000 0.782 220 E HN 0.415 nan 8.360 nan 0.000 0.491 221 A N 1.328 124.124 122.820 -0.041 0.000 1.832 221 A HA -0.261 4.059 4.320 0.000 0.000 0.214 221 A C 2.034 179.585 177.584 -0.055 0.000 1.200 221 A CA 1.745 53.750 52.037 -0.054 0.000 0.610 221 A CB -0.678 18.282 19.000 -0.067 0.000 0.842 221 A HN 0.356 nan 8.150 nan 0.000 0.444 222 E N -0.082 120.086 120.200 -0.054 0.000 2.086 222 E HA -0.285 4.065 4.350 0.000 0.000 0.200 222 E C 1.264 177.841 176.600 -0.038 0.000 1.012 222 E CA 1.748 58.118 56.400 -0.050 0.000 0.812 222 E CB -0.286 29.385 29.700 -0.047 0.000 0.743 222 E HN 0.557 nan 8.360 nan 0.000 0.453 223 D N -0.443 119.938 120.400 -0.032 0.000 2.309 223 D HA -0.110 4.530 4.640 0.000 0.000 0.212 223 D C 1.215 177.501 176.300 -0.023 0.000 0.968 223 D CA 1.127 55.112 54.000 -0.025 0.000 0.882 223 D CB 0.086 40.873 40.800 -0.021 0.000 0.918 223 D HN 0.330 nan 8.370 nan 0.000 0.503 224 A N -0.233 122.570 122.820 -0.029 0.000 2.345 224 A HA 0.431 4.751 4.320 0.000 0.000 0.225 224 A C 1.543 179.110 177.584 -0.028 0.000 1.243 224 A CA 0.678 52.699 52.037 -0.027 0.000 0.875 224 A CB 0.055 19.037 19.000 -0.030 0.000 0.929 224 A HN 0.159 nan 8.150 nan 0.000 0.502 225 G N -0.192 108.589 108.800 -0.031 0.000 2.221 225 G HA2 -0.224 3.736 3.960 0.000 0.000 0.265 225 G HA3 -0.224 3.736 3.960 0.000 0.000 0.265 225 G C -0.101 174.771 174.900 -0.046 0.000 1.041 225 G CA 0.524 45.607 45.100 -0.027 0.000 0.807 225 G HN 0.536 nan 8.290 nan 0.000 0.502 226 I N -0.108 120.416 120.570 -0.077 0.000 2.406 226 I HA 0.408 4.578 4.170 0.000 0.000 0.290 226 I C 0.741 176.759 176.117 -0.167 0.000 0.999 226 I CA -1.062 60.157 61.300 -0.135 0.000 1.124 226 I CB 1.613 39.539 38.000 -0.124 0.000 1.289 226 I HN 0.223 nan 8.210 nan 0.000 0.441 227 R N 5.199 125.544 120.500 -0.260 0.000 2.539 227 R HA 0.507 4.847 4.340 0.000 0.000 0.275 227 R C -1.317 174.837 176.300 -0.243 0.000 1.077 227 R CA -0.315 55.641 56.100 -0.241 0.000 1.097 227 R CB 1.240 31.364 30.300 -0.294 0.000 1.018 227 R HN 0.458 nan 8.270 nan 0.000 0.483 228 V N 6.959 126.773 119.914 -0.166 0.000 2.313 228 V HA 0.107 4.227 4.120 0.000 0.000 0.278 228 V C 1.276 177.305 176.094 -0.109 0.000 1.017 228 V CA -0.424 61.795 62.300 -0.134 0.000 0.823 228 V CB 1.356 33.123 31.823 -0.094 0.000 1.010 228 V HN 0.880 nan 8.190 nan 0.000 0.443 229 L N 3.530 124.678 121.223 -0.125 0.000 2.081 229 L HA -0.126 4.214 4.340 0.000 0.000 0.212 229 L C 1.344 178.220 176.870 0.009 0.000 1.080 229 L CA 1.366 56.160 54.840 -0.078 0.000 0.754 229 L CB -0.174 41.832 42.059 -0.089 0.000 0.893 229 L HN 0.865 nan 8.230 nan 0.000 0.433 230 N N -0.182 118.525 118.700 0.012 0.000 3.112 230 N HA 0.246 4.986 4.740 0.000 0.000 0.270 230 N C -2.704 172.839 175.510 0.055 0.000 1.385 230 N CA -1.427 51.655 53.050 0.054 0.000 0.986 230 N CB 0.126 38.638 38.487 0.040 0.000 1.261 230 N HN 0.095 nan 8.380 nan 0.000 0.495 231 P HA 0.166 nan 4.420 nan 0.000 0.276 231 P C -0.221 177.138 177.300 0.099 0.000 1.244 231 P CA 0.016 63.127 63.100 0.018 0.000 0.801 231 P CB 1.003 32.649 31.700 -0.090 0.000 1.006 232 T N 1.818 116.391 114.554 0.032 0.000 2.910 232 T HA 0.245 4.595 4.350 0.000 0.000 0.293 232 T C -0.533 174.202 174.700 0.059 0.000 1.015 232 T CA 0.466 62.624 62.100 0.096 0.000 1.094 232 T CB -0.125 68.765 68.868 0.036 0.000 0.968 232 T HN 0.195 nan 8.240 nan 0.000 0.521 233 Y N 1.877 122.176 120.300 -0.001 0.000 2.356 233 Y HA 0.468 5.018 4.550 0.000 0.000 0.334 233 Y C 0.153 176.053 175.900 0.000 0.000 0.958 233 Y CA -0.788 57.312 58.100 -0.000 0.000 1.196 233 Y CB 0.726 39.187 38.460 0.002 0.000 1.137 233 Y HN 0.308 nan 8.280 nan 0.000 0.485 234 V N 2.940 122.894 119.914 0.066 0.000 2.966 234 V HA 0.389 4.509 4.120 0.000 0.000 0.317 234 V C -0.515 175.607 176.094 0.046 0.000 1.070 234 V CA -1.207 61.119 62.300 0.044 0.000 1.008 234 V CB 1.780 33.606 31.823 0.006 0.000 1.070 234 V HN 0.539 nan 8.190 nan 0.000 0.457 235 E N 1.598 121.820 120.200 0.037 0.000 2.081 235 E HA 0.551 4.901 4.350 0.000 0.000 0.281 235 E C -0.608 176.003 176.600 0.018 0.000 0.986 235 E CA -0.219 56.201 56.400 0.033 0.000 0.796 235 E CB 1.228 30.946 29.700 0.030 0.000 1.085 235 E HN 0.357 nan 8.360 nan 0.000 0.398 236 V N 0.000 119.923 119.914 0.015 0.000 2.409 236 V HA 0.000 4.120 4.120 0.000 0.000 0.244 236 V CA 0.000 62.304 62.300 0.006 0.000 1.235 236 V CB 0.000 31.821 31.823 -0.003 0.000 1.184 236 V HN 0.000 nan 8.190 nan 0.000 0.556