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 3ccv_1_Y DATA FIRST_RESID 95 DATA SEQUENCE TELQARGLTE KTPDLSDEDA RLLTQRHRVG KPQFNRQDHH KKKRVSTSWR DATA SEQUENCE KPRGQLSKQR RGIKGKGDTV EAGFRSPTAV RGKHPSGFEE VRVHNVDDLE DATA SEQUENCE GVDGDTEAVR IASKVGARKR ERIEEEAEDA GIRVLNPTYV EV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 95 T HA 0.000 nan 4.350 nan 0.000 0.228 95 T C 0.000 174.711 174.700 0.019 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 1.336 121.550 120.200 0.024 0.000 2.393 96 E HA 0.727 5.077 4.350 0.000 0.000 0.273 96 E C -1.245 175.383 176.600 0.048 0.000 0.918 96 E CA -1.113 55.307 56.400 0.033 0.000 0.773 96 E CB 1.655 31.374 29.700 0.031 0.000 1.275 96 E HN 0.145 nan 8.360 nan 0.000 0.451 97 L N 1.484 122.750 121.223 0.072 0.000 2.397 97 L HA 0.284 4.624 4.340 0.000 0.000 0.271 97 L C -0.043 176.910 176.870 0.139 0.000 1.148 97 L CA 0.072 54.987 54.840 0.124 0.000 0.825 97 L CB 0.685 42.848 42.059 0.172 0.000 1.117 97 L HN 0.575 nan 8.230 nan 0.000 0.456 98 Q N 1.798 121.657 119.800 0.098 0.000 2.309 98 Q HA 0.512 4.852 4.340 0.000 0.000 0.273 98 Q C -1.101 174.748 176.000 -0.253 0.000 1.040 98 Q CA -0.743 55.050 55.803 -0.018 0.000 0.834 98 Q CB 2.531 31.253 28.738 -0.026 0.000 1.345 98 Q HN 0.747 nan 8.270 nan 0.000 0.414 99 A N 2.553 125.048 122.820 -0.541 0.000 2.401 99 A HA 0.427 4.747 4.320 0.000 0.000 0.259 99 A C -0.159 177.201 177.584 -0.374 0.000 1.103 99 A CA -0.206 51.327 52.037 -0.840 0.000 0.789 99 A CB 0.375 18.770 19.000 -1.008 0.000 1.035 99 A HN 0.669 nan 8.150 nan 0.000 0.491 100 R N 1.020 121.342 120.500 -0.297 0.000 2.679 100 R HA 0.487 4.827 4.340 0.000 0.000 0.269 100 R C 0.944 177.157 176.300 -0.145 0.000 1.076 100 R CA 0.932 56.932 56.100 -0.166 0.000 1.160 100 R CB 0.364 30.591 30.300 -0.121 0.000 1.054 100 R HN 1.573 nan 8.270 nan 0.000 0.507 101 G N 0.640 109.379 108.800 -0.101 0.000 2.760 101 G HA2 -0.258 3.702 3.960 0.000 0.000 0.246 101 G HA3 -0.258 3.702 3.960 0.000 0.000 0.246 101 G C -0.288 174.568 174.900 -0.074 0.000 1.359 101 G CA -0.833 44.216 45.100 -0.086 0.000 0.861 101 G HN 0.498 nan 8.290 nan 0.000 0.541 102 L N 1.461 122.647 121.223 -0.062 0.000 2.533 102 L HA 0.193 4.533 4.340 0.000 0.000 0.239 102 L C 2.246 179.100 176.870 -0.028 0.000 1.376 102 L CA 0.236 55.054 54.840 -0.037 0.000 1.240 102 L CB -0.674 41.371 42.059 -0.024 0.000 1.487 102 L HN 0.718 nan 8.230 nan 0.000 0.419 103 T N -0.238 114.294 114.554 -0.037 0.000 2.737 103 T HA -0.165 4.185 4.350 0.000 0.000 0.269 103 T C 1.617 176.335 174.700 0.029 0.000 1.040 103 T CA 1.533 63.623 62.100 -0.017 0.000 1.142 103 T CB 0.002 68.850 68.868 -0.032 0.000 0.861 103 T HN 0.478 nan 8.240 nan 0.000 0.456 104 E N 0.817 121.036 120.200 0.032 0.000 2.481 104 E HA 0.097 4.447 4.350 0.000 0.000 0.195 104 E C 0.841 177.486 176.600 0.076 0.000 1.047 104 E CA 0.041 56.471 56.400 0.050 0.000 0.867 104 E CB -0.029 29.690 29.700 0.032 0.000 0.858 104 E HN 0.477 nan 8.360 nan 0.000 0.513 105 K N 1.678 122.136 120.400 0.097 0.000 2.489 105 K HA 0.017 4.337 4.320 0.000 0.000 0.278 105 K C -0.509 176.242 176.600 0.253 0.000 1.000 105 K CA 0.645 57.026 56.287 0.158 0.000 1.012 105 K CB 0.450 33.050 32.500 0.168 0.000 0.903 105 K HN -0.206 nan 8.250 nan 0.000 0.485 106 T N 6.574 121.195 114.554 0.111 0.000 2.829 106 T HA 0.386 4.736 4.350 0.000 0.000 0.280 106 T C -2.485 172.017 174.700 -0.330 0.000 0.999 106 T CA -1.334 60.702 62.100 -0.107 0.000 0.983 106 T CB 1.686 70.504 68.868 -0.083 0.000 0.968 106 T HN 0.567 nan 8.240 nan 0.000 0.446 107 P HA 0.248 nan 4.420 nan 0.000 0.274 107 P C -1.194 175.913 177.300 -0.321 0.000 1.231 107 P CA -0.519 62.121 63.100 -0.766 0.000 0.790 107 P CB 0.720 31.718 31.700 -1.170 0.000 0.951 108 D N 2.818 123.116 120.400 -0.170 0.000 2.359 108 D HA 0.320 4.960 4.640 0.000 0.000 0.230 108 D C -0.367 175.882 176.300 -0.085 0.000 1.118 108 D CA -0.328 53.612 54.000 -0.099 0.000 0.844 108 D CB 0.741 41.511 40.800 -0.049 0.000 1.059 108 D HN 0.241 nan 8.370 nan 0.000 0.493 109 L N 1.348 122.521 121.223 -0.084 0.000 2.342 109 L HA 0.352 4.692 4.340 0.000 0.000 0.271 109 L C 0.914 177.759 176.870 -0.042 0.000 1.008 109 L CA -1.101 53.702 54.840 -0.062 0.000 0.818 109 L CB 1.942 43.959 42.059 -0.072 0.000 1.296 109 L HN 0.447 nan 8.230 nan 0.000 0.427 110 S N -0.747 114.936 115.700 -0.029 0.000 2.584 110 S HA 0.041 4.511 4.470 0.000 0.000 0.270 110 S C 0.558 175.145 174.600 -0.021 0.000 1.346 110 S CA -0.641 57.546 58.200 -0.021 0.000 1.018 110 S CB 0.859 64.050 63.200 -0.013 0.000 0.899 110 S HN 0.617 nan 8.310 nan 0.000 0.542 111 D N 1.014 121.403 120.400 -0.018 0.000 2.158 111 D HA -0.155 4.485 4.640 0.000 0.000 0.197 111 D C 1.718 178.009 176.300 -0.015 0.000 0.995 111 D CA 1.835 55.825 54.000 -0.017 0.000 0.846 111 D CB -0.302 40.490 40.800 -0.013 0.000 0.941 111 D HN 0.830 nan 8.370 nan 0.000 0.456 112 E N 0.845 121.038 120.200 -0.012 0.000 2.072 112 E HA -0.140 4.210 4.350 0.000 0.000 0.191 112 E C 1.331 177.926 176.600 -0.008 0.000 0.985 112 E CA 1.212 57.607 56.400 -0.008 0.000 0.801 112 E CB -0.079 29.618 29.700 -0.006 0.000 0.750 112 E HN 0.066 nan 8.360 nan 0.000 0.452 113 D N -0.489 119.904 120.400 -0.011 0.000 2.219 113 D HA -0.038 4.602 4.640 0.000 0.000 0.205 113 D C 1.564 177.854 176.300 -0.016 0.000 0.970 113 D CA 1.270 55.264 54.000 -0.011 0.000 0.851 113 D CB -0.232 40.560 40.800 -0.013 0.000 0.943 113 D HN 0.311 nan 8.370 nan 0.000 0.488 114 A N 0.305 123.111 122.820 -0.023 0.000 1.970 114 A HA -0.083 4.237 4.320 0.000 0.000 0.216 114 A C 2.121 179.694 177.584 -0.020 0.000 1.170 114 A CA 0.938 52.957 52.037 -0.030 0.000 0.645 114 A CB -0.264 18.714 19.000 -0.037 0.000 0.816 114 A HN 0.093 nan 8.150 nan 0.000 0.447 115 R N -0.138 120.354 120.500 -0.013 0.000 2.062 115 R HA -0.002 4.338 4.340 0.000 0.000 0.231 115 R C 1.896 178.196 176.300 0.001 0.000 1.136 115 R CA 1.432 57.528 56.100 -0.006 0.000 0.948 115 R CB -0.408 29.889 30.300 -0.005 0.000 0.845 115 R HN 0.474 nan 8.270 nan 0.000 0.430 116 L N 0.967 122.191 121.223 0.002 0.000 2.083 116 L HA -0.200 4.140 4.340 0.000 0.000 0.209 116 L C 2.540 179.420 176.870 0.016 0.000 1.083 116 L CA 0.685 55.530 54.840 0.008 0.000 0.752 116 L CB -0.530 41.533 42.059 0.007 0.000 0.899 116 L HN 0.302 nan 8.230 nan 0.000 0.433 117 L N -0.365 120.863 121.223 0.010 0.000 1.994 117 L HA -0.187 4.153 4.340 0.000 0.000 0.208 117 L C 2.452 179.341 176.870 0.032 0.000 1.071 117 L CA 2.139 56.989 54.840 0.016 0.000 0.745 117 L CB -0.890 41.166 42.059 -0.005 0.000 0.892 117 L HN 0.097 nan 8.230 nan 0.000 0.431 118 T N -0.661 113.902 114.554 0.014 0.000 2.803 118 T HA -0.279 4.071 4.350 0.000 0.000 0.269 118 T C 1.755 176.501 174.700 0.076 0.000 1.052 118 T CA 1.776 63.893 62.100 0.028 0.000 1.136 118 T CB -0.200 68.668 68.868 0.001 0.000 0.864 118 T HN 0.543 nan 8.240 nan 0.000 0.467 119 Q N 0.722 120.551 119.800 0.049 0.000 2.046 119 Q HA -0.094 4.246 4.340 0.000 0.000 0.200 119 Q C 2.513 178.544 176.000 0.052 0.000 0.975 119 Q CA 1.173 57.001 55.803 0.043 0.000 0.836 119 Q CB -0.082 28.670 28.738 0.023 0.000 0.896 119 Q HN 0.388 nan 8.270 nan 0.000 0.428 120 R N -0.373 120.161 120.500 0.057 0.000 2.096 120 R HA -0.236 4.104 4.340 0.000 0.000 0.240 120 R C 2.490 178.830 176.300 0.068 0.000 1.139 120 R CA 1.877 58.010 56.100 0.056 0.000 0.952 120 R CB -0.554 29.779 30.300 0.056 0.000 0.854 120 R HN 0.513 nan 8.270 nan 0.000 0.436 121 H N 0.265 119.333 119.070 -0.004 0.000 2.421 121 H HA -0.099 4.457 4.556 0.000 0.000 0.298 121 H C 2.044 177.368 175.328 -0.007 0.000 1.087 121 H CA 1.636 57.679 56.048 -0.008 0.000 1.330 121 H CB 0.097 29.852 29.762 -0.013 0.000 1.388 121 H HN 0.210 nan 8.280 nan 0.000 0.526 122 R N 0.265 120.788 120.500 0.039 0.000 2.052 122 R HA -0.057 4.283 4.340 0.000 0.000 0.226 122 R C 2.441 178.710 176.300 -0.051 0.000 1.145 122 R CA 1.234 57.328 56.100 -0.010 0.000 0.952 122 R CB -0.114 30.214 30.300 0.046 0.000 0.847 122 R HN 0.150 nan 8.270 nan 0.000 0.431 123 V N 0.662 120.564 119.914 -0.019 0.000 2.295 123 V HA -0.064 4.056 4.120 0.000 0.000 0.246 123 V C 1.664 177.743 176.094 -0.025 0.000 1.049 123 V CA 1.603 63.894 62.300 -0.016 0.000 1.024 123 V CB -1.244 30.581 31.823 0.003 0.000 0.648 123 V HN 0.821 nan 8.190 nan 0.000 0.447 124 G N 1.067 109.850 108.800 -0.028 0.000 2.569 124 G HA2 -0.271 3.689 3.960 0.000 0.000 0.259 124 G HA3 -0.271 3.689 3.960 0.000 0.000 0.259 124 G C -0.197 174.712 174.900 0.016 0.000 1.263 124 G CA 0.486 45.567 45.100 -0.033 0.000 0.928 124 G HN 0.981 nan 8.290 nan 0.000 0.572 125 K N -1.061 119.333 120.400 -0.010 0.000 2.642 125 K HA 0.630 4.950 4.320 0.000 0.000 0.290 125 K C -3.082 173.410 176.600 -0.181 0.000 1.006 125 K CA -1.187 55.098 56.287 -0.004 0.000 0.869 125 K CB 1.523 34.080 32.500 0.094 0.000 1.499 125 K HN 0.685 nan 8.250 nan 0.000 0.403 126 P HA 0.104 nan 4.420 nan 0.000 0.274 126 P C -0.012 176.913 177.300 -0.624 0.000 1.246 126 P CA -0.312 62.412 63.100 -0.627 0.000 0.795 126 P CB 0.846 31.966 31.700 -0.966 0.000 1.006 127 Q N -0.178 119.395 119.800 -0.378 0.000 2.181 127 Q HA -0.100 4.241 4.340 0.000 0.000 0.205 127 Q C 0.179 176.127 176.000 -0.087 0.000 0.980 127 Q CA 0.823 56.519 55.803 -0.179 0.000 0.862 127 Q CB -0.471 28.217 28.738 -0.084 0.000 0.905 127 Q HN 0.476 nan 8.270 nan 0.000 0.429 128 F N 0.472 120.323 119.950 -0.166 0.000 3.093 128 F HA -0.232 4.295 4.527 0.000 0.000 0.287 128 F C -0.093 175.764 175.800 0.096 0.000 0.882 128 F CA -0.438 57.401 58.000 -0.269 0.000 1.063 128 F CB -1.447 37.227 39.000 -0.543 0.000 1.097 128 F HN 0.149 nan 8.300 nan 0.000 0.604 129 N N 1.136 120.015 118.700 0.299 0.000 2.513 129 N HA 0.207 4.947 4.740 0.000 0.000 0.274 129 N C 0.446 176.236 175.510 0.467 0.000 1.189 129 N CA -0.514 52.688 53.050 0.254 0.000 0.975 129 N CB 0.602 39.055 38.487 -0.057 0.000 1.157 129 N HN 0.285 nan 8.380 nan 0.000 0.465 130 R N 1.092 121.762 120.500 0.284 0.000 2.640 130 R HA -0.079 4.261 4.340 0.000 0.000 0.270 130 R C 0.314 176.742 176.300 0.212 0.000 1.024 130 R CA -0.151 56.010 56.100 0.101 0.000 1.085 130 R CB 0.393 30.680 30.300 -0.021 0.000 0.963 130 R HN 0.583 nan 8.270 nan 0.000 0.426 131 Q N 3.409 123.240 119.800 0.053 0.000 2.286 131 Q HA -0.109 4.231 4.340 0.000 0.000 0.290 131 Q C -0.735 175.295 176.000 0.049 0.000 1.049 131 Q CA 0.197 56.054 55.803 0.091 0.000 0.923 131 Q CB 0.570 29.316 28.738 0.013 0.000 1.183 131 Q HN 0.695 nan 8.270 nan 0.000 0.383 132 D N 0.952 121.368 120.400 0.026 0.000 2.983 132 D HA -0.258 4.382 4.640 0.000 0.000 0.225 132 D C 0.870 177.004 176.300 -0.278 0.000 1.174 132 D CA 1.528 55.375 54.000 -0.255 0.000 0.831 132 D CB -1.456 39.225 40.800 -0.197 0.000 1.104 132 D HN 0.967 nan 8.370 nan 0.000 0.421 133 H N -0.123 118.945 119.070 -0.004 0.000 2.489 133 H HA -0.139 4.417 4.556 0.000 0.000 0.293 133 H C 1.733 177.071 175.328 0.016 0.000 1.066 133 H CA 1.868 57.924 56.048 0.013 0.000 1.305 133 H CB -0.501 29.305 29.762 0.074 0.000 1.386 133 H HN 0.638 nan 8.280 nan 0.000 0.551 134 H N 0.161 118.804 119.070 -0.712 0.000 2.548 134 H HA 0.232 4.788 4.556 0.000 0.000 0.268 134 H C 1.632 176.854 175.328 -0.177 0.000 0.975 134 H CA 0.185 55.979 56.048 -0.424 0.000 1.195 134 H CB 0.082 29.561 29.762 -0.472 0.000 1.397 134 H HN 0.217 nan 8.280 nan 0.000 0.572 135 K N -0.395 119.639 120.400 -0.609 0.000 2.400 135 K HA 0.117 4.437 4.320 0.000 0.000 0.194 135 K C -0.180 176.313 176.600 -0.179 0.000 1.033 135 K CA 0.192 56.256 56.287 -0.371 0.000 1.021 135 K CB 0.508 32.759 32.500 -0.415 0.000 0.808 135 K HN -0.002 nan 8.250 nan 0.000 0.505 136 K N 0.287 120.606 120.400 -0.135 0.000 2.588 136 K HA 0.175 4.495 4.320 0.000 0.000 0.250 136 K C -0.266 176.320 176.600 -0.024 0.000 0.972 136 K CA -0.239 56.008 56.287 -0.067 0.000 0.821 136 K CB 1.200 33.660 32.500 -0.066 0.000 1.249 136 K HN -0.276 nan 8.250 nan 0.000 0.442 137 K N 1.616 122.011 120.400 -0.008 0.000 2.152 137 K HA -0.186 4.134 4.320 0.000 0.000 0.206 137 K C 1.403 178.012 176.600 0.015 0.000 1.048 137 K CA 1.674 57.969 56.287 0.013 0.000 0.933 137 K CB 0.074 32.581 32.500 0.010 0.000 0.721 137 K HN 0.533 nan 8.250 nan 0.000 0.447 138 R N 0.487 120.988 120.500 0.002 0.000 2.235 138 R HA 0.003 4.343 4.340 0.000 0.000 0.213 138 R C 0.181 176.484 176.300 0.004 0.000 1.059 138 R CA 0.505 56.606 56.100 0.001 0.000 0.997 138 R CB -0.091 30.205 30.300 -0.007 0.000 0.884 138 R HN -0.145 nan 8.270 nan 0.000 0.462 139 V N 3.383 123.303 119.914 0.010 0.000 2.334 139 V HA 0.114 4.234 4.120 0.000 0.000 0.267 139 V C 0.382 176.513 176.094 0.063 0.000 1.040 139 V CA -0.570 61.742 62.300 0.020 0.000 0.866 139 V CB 1.049 32.876 31.823 0.006 0.000 1.019 139 V HN 0.436 nan 8.190 nan 0.000 0.468 140 S N 3.022 118.748 115.700 0.043 0.000 2.593 140 S HA 0.064 4.534 4.470 0.000 0.000 0.269 140 S C 1.404 176.028 174.600 0.039 0.000 1.334 140 S CA 0.431 58.657 58.200 0.044 0.000 1.015 140 S CB 1.283 64.493 63.200 0.018 0.000 0.912 140 S HN 0.707 nan 8.310 nan 0.000 0.541 141 T N 1.283 115.817 114.554 -0.032 0.000 2.929 141 T HA -0.027 4.323 4.350 0.000 0.000 0.271 141 T C 1.026 175.679 174.700 -0.079 0.000 1.085 141 T CA 1.190 63.161 62.100 -0.215 0.000 1.125 141 T CB -0.668 68.021 68.868 -0.298 0.000 0.874 141 T HN 0.737 nan 8.240 nan 0.000 0.494 142 S N 1.237 116.933 115.700 -0.007 0.000 2.558 142 S HA 0.016 4.486 4.470 0.000 0.000 0.293 142 S C -0.248 174.410 174.600 0.096 0.000 1.292 142 S CA -0.664 57.567 58.200 0.051 0.000 1.063 142 S CB -0.090 63.131 63.200 0.034 0.000 0.831 142 S HN 0.523 nan 8.310 nan 0.000 0.499 143 W N 6.575 127.865 121.300 -0.017 0.000 2.308 143 W HA 0.218 4.878 4.660 0.000 0.000 0.324 143 W C -0.282 176.231 176.519 -0.010 0.000 1.387 143 W CA -0.323 57.019 57.345 -0.006 0.000 1.250 143 W CB 0.330 29.777 29.460 -0.021 0.000 1.257 143 W HN 0.570 nan 8.180 nan 0.000 0.554 144 R N 5.263 125.225 120.500 -0.897 0.000 2.574 144 R HA 0.149 4.489 4.340 0.000 0.000 0.288 144 R C -0.477 175.159 176.300 -1.106 0.000 1.004 144 R CA -1.075 54.602 56.100 -0.705 0.000 0.895 144 R CB 2.132 32.213 30.300 -0.365 0.000 1.191 144 R HN 0.531 nan 8.270 nan 0.000 0.444 145 K N 4.537 124.567 120.400 -0.617 0.000 2.447 145 K HA 0.098 4.418 4.320 0.000 0.000 0.281 145 K C -1.869 174.561 176.600 -0.282 0.000 1.031 145 K CA -0.949 55.135 56.287 -0.338 0.000 1.019 145 K CB 0.482 32.960 32.500 -0.036 0.000 0.918 145 K HN 0.219 nan 8.250 nan 0.000 0.476 146 P HA 0.030 nan 4.420 nan 0.000 0.270 146 P C -0.577 176.685 177.300 -0.063 0.000 1.242 146 P CA -0.048 62.968 63.100 -0.139 0.000 0.768 146 P CB 0.790 32.448 31.700 -0.070 0.000 0.820 147 R N 2.161 122.622 120.500 -0.065 0.000 2.282 147 R HA 0.128 4.468 4.340 0.000 0.000 0.195 147 R C 1.319 177.605 176.300 -0.023 0.000 0.909 147 R CA 0.000 56.079 56.100 -0.036 0.000 1.039 147 R CB -0.211 30.065 30.300 -0.041 0.000 1.015 147 R HN 0.503 nan 8.270 nan 0.000 0.513 148 G N 2.203 110.986 108.800 -0.027 0.000 2.225 148 G HA2 -0.093 3.867 3.960 0.000 0.000 0.245 148 G HA3 -0.093 3.867 3.960 0.000 0.000 0.245 148 G C 0.796 175.693 174.900 -0.006 0.000 1.249 148 G CA -0.253 44.836 45.100 -0.018 0.000 0.919 148 G HN 0.115 nan 8.290 nan 0.000 0.486 149 Q N 1.598 121.396 119.800 -0.004 0.000 2.248 149 Q HA -0.097 4.243 4.340 0.000 0.000 0.208 149 Q C 2.132 178.135 176.000 0.005 0.000 0.984 149 Q CA 1.135 56.939 55.803 0.002 0.000 0.875 149 Q CB -0.000 28.738 28.738 0.000 0.000 0.910 149 Q HN 0.732 nan 8.270 nan 0.000 0.433 150 L N -0.275 120.949 121.223 0.002 0.000 2.766 150 L HA 0.193 4.533 4.340 0.000 0.000 0.242 150 L C 0.770 177.645 176.870 0.008 0.000 1.136 150 L CA -0.383 54.460 54.840 0.005 0.000 0.933 150 L CB 0.530 42.590 42.059 0.002 0.000 1.241 150 L HN -0.132 nan 8.230 nan 0.000 0.522 151 S N 1.027 116.731 115.700 0.006 0.000 2.673 151 S HA -0.046 4.424 4.470 0.000 0.000 0.308 151 S C 1.469 176.083 174.600 0.024 0.000 1.246 151 S CA -0.243 57.962 58.200 0.009 0.000 1.077 151 S CB 0.406 63.608 63.200 0.003 0.000 0.814 151 S HN 0.155 nan 8.310 nan 0.000 0.503 152 K N 4.324 124.740 120.400 0.026 0.000 2.057 152 K HA -0.164 4.156 4.320 0.000 0.000 0.207 152 K C 2.102 178.735 176.600 0.054 0.000 1.049 152 K CA 1.636 57.945 56.287 0.036 0.000 0.931 152 K CB -0.638 31.883 32.500 0.034 0.000 0.714 152 K HN 0.852 nan 8.250 nan 0.000 0.440 153 Q N 0.901 120.740 119.800 0.065 0.000 2.084 153 Q HA -0.133 4.207 4.340 0.000 0.000 0.202 153 Q C 2.302 178.365 176.000 0.106 0.000 0.978 153 Q CA 1.219 57.081 55.803 0.099 0.000 0.844 153 Q CB 0.043 28.854 28.738 0.121 0.000 0.898 153 Q HN 0.165 nan 8.270 nan 0.000 0.426 154 R N 0.192 120.739 120.500 0.078 0.000 2.096 154 R HA -0.104 4.236 4.340 0.000 0.000 0.235 154 R C 1.767 178.110 176.300 0.072 0.000 1.127 154 R CA 1.366 57.512 56.100 0.076 0.000 0.968 154 R CB 0.048 30.375 30.300 0.044 0.000 0.861 154 R HN 0.220 nan 8.270 nan 0.000 0.440 155 R N -1.020 119.515 120.500 0.059 0.000 2.313 155 R HA 0.053 4.393 4.340 0.000 0.000 0.199 155 R C 0.945 177.280 176.300 0.059 0.000 0.958 155 R CA 0.558 56.689 56.100 0.051 0.000 1.047 155 R CB 0.305 30.628 30.300 0.038 0.000 0.955 155 R HN 0.459 nan 8.270 nan 0.000 0.481 156 G N 1.455 110.300 108.800 0.075 0.000 2.147 156 G HA2 -0.281 3.679 3.960 0.000 0.000 0.244 156 G HA3 -0.281 3.679 3.960 0.000 0.000 0.244 156 G C 0.190 175.130 174.900 0.066 0.000 1.005 156 G CA -0.285 44.863 45.100 0.081 0.000 0.713 156 G HN 0.276 nan 8.290 nan 0.000 0.515 157 I N 0.897 121.502 120.570 0.059 0.000 2.598 157 I HA 0.062 4.232 4.170 0.000 0.000 0.284 157 I C 1.284 177.431 176.117 0.050 0.000 1.140 157 I CA 0.054 61.383 61.300 0.048 0.000 1.420 157 I CB 0.725 38.750 38.000 0.041 0.000 1.387 157 I HN 0.131 nan 8.210 nan 0.000 0.553 158 K N 5.658 126.083 120.400 0.041 0.000 2.472 158 K HA 0.106 4.427 4.320 0.000 0.000 0.280 158 K C 0.907 177.526 176.600 0.032 0.000 1.028 158 K CA 1.030 57.340 56.287 0.037 0.000 1.045 158 K CB 0.250 32.767 32.500 0.028 0.000 0.902 158 K HN 0.954 nan 8.250 nan 0.000 0.478 159 G N 4.162 112.980 108.800 0.031 0.000 2.278 159 G HA2 -0.175 3.785 3.960 0.000 0.000 0.210 159 G HA3 -0.175 3.785 3.960 0.000 0.000 0.210 159 G C 0.656 175.577 174.900 0.034 0.000 1.000 159 G CA -0.238 44.876 45.100 0.024 0.000 0.635 159 G HN 0.588 nan 8.290 nan 0.000 0.495 160 K N 1.415 121.846 120.400 0.051 0.000 2.444 160 K HA 0.445 4.765 4.320 0.000 0.000 0.193 160 K C 1.203 177.860 176.600 0.095 0.000 1.024 160 K CA 1.013 57.343 56.287 0.072 0.000 1.077 160 K CB 0.011 32.555 32.500 0.074 0.000 0.833 160 K HN 1.777 nan 8.250 nan 0.000 0.517 161 G N 1.673 110.519 108.800 0.076 0.000 2.697 161 G HA2 -0.148 3.812 3.960 0.000 0.000 0.686 161 G HA3 -0.148 3.812 3.960 0.000 0.000 0.686 161 G C -1.284 173.679 174.900 0.105 0.000 1.179 161 G CA -0.949 44.198 45.100 0.078 0.000 0.765 161 G HN 0.061 nan 8.290 nan 0.000 0.649 162 D N 0.389 120.803 120.400 0.024 0.000 2.389 162 D HA 0.455 5.096 4.640 0.000 0.000 0.247 162 D C 0.679 177.083 176.300 0.173 0.000 1.128 162 D CA 0.717 54.751 54.000 0.056 0.000 0.884 162 D CB 1.566 42.272 40.800 -0.155 0.000 1.194 162 D HN 0.432 nan 8.370 nan 0.000 0.441 163 T N 1.166 115.861 114.554 0.235 0.000 2.845 163 T HA 0.208 4.558 4.350 0.000 0.000 0.288 163 T C 0.130 174.820 174.700 -0.017 0.000 0.980 163 T CA -0.709 61.537 62.100 0.243 0.000 1.071 163 T CB 0.721 69.762 68.868 0.288 0.000 0.941 163 T HN 0.016 nan 8.240 nan 0.000 0.487 164 V N 6.274 125.880 119.914 -0.514 0.000 2.557 164 V HA 0.152 4.272 4.120 0.000 0.000 0.301 164 V C 0.493 176.437 176.094 -0.251 0.000 1.026 164 V CA 0.767 62.542 62.300 -0.875 0.000 1.137 164 V CB -0.124 31.014 31.823 -1.143 0.000 0.917 164 V HN 0.881 nan 8.190 nan 0.000 0.484 165 E N 2.636 122.791 120.200 -0.075 0.000 2.408 165 E HA 0.596 4.946 4.350 0.000 0.000 0.275 165 E C 0.558 177.225 176.600 0.111 0.000 0.935 165 E CA -0.417 56.046 56.400 0.106 0.000 0.775 165 E CB 1.870 31.715 29.700 0.242 0.000 1.277 165 E HN 0.507 nan 8.360 nan 0.000 0.455 166 A N 1.080 123.933 122.820 0.056 0.000 2.067 166 A HA -0.049 4.271 4.320 0.000 0.000 0.219 166 A C 1.851 179.461 177.584 0.043 0.000 1.158 166 A CA 1.661 53.719 52.037 0.035 0.000 0.661 166 A CB -0.794 18.214 19.000 0.013 0.000 0.801 166 A HN 0.689 nan 8.150 nan 0.000 0.452 167 G N -1.816 107.000 108.800 0.028 0.000 2.535 167 G HA2 -0.085 3.875 3.960 0.000 0.000 0.218 167 G HA3 -0.085 3.875 3.960 0.000 0.000 0.218 167 G C 1.058 175.869 174.900 -0.148 0.000 1.122 167 G CA 0.706 45.756 45.100 -0.083 0.000 0.769 167 G HN 0.495 nan 8.290 nan 0.000 0.549 168 F N 0.470 120.426 119.950 0.009 0.000 2.743 168 F HA 0.311 4.838 4.527 0.000 0.000 0.297 168 F C 1.575 177.388 175.800 0.022 0.000 1.131 168 F CA -0.364 57.664 58.000 0.047 0.000 1.426 168 F CB 0.223 39.302 39.000 0.132 0.000 1.116 168 F HN -0.183 nan 8.300 nan 0.000 0.583 169 R N 1.489 122.074 120.500 0.141 0.000 2.678 169 R HA -0.011 4.329 4.340 0.000 0.000 0.264 169 R C 0.660 176.997 176.300 0.062 0.000 0.995 169 R CA 0.261 56.406 56.100 0.075 0.000 1.098 169 R CB 0.043 30.364 30.300 0.034 0.000 0.949 169 R HN 0.187 nan 8.270 nan 0.000 0.422 170 S N 2.359 118.090 115.700 0.052 0.000 2.632 170 S HA 0.410 4.880 4.470 0.000 0.000 0.267 170 S C -2.354 172.262 174.600 0.027 0.000 1.276 170 S CA -1.413 56.812 58.200 0.042 0.000 0.998 170 S CB 0.925 64.150 63.200 0.043 0.000 0.953 170 S HN 0.289 nan 8.310 nan 0.000 0.547 171 P HA 0.188 nan 4.420 nan 0.000 0.267 171 P C 0.809 178.119 177.300 0.016 0.000 1.205 171 P CA -0.057 63.052 63.100 0.015 0.000 0.765 171 P CB 0.149 31.857 31.700 0.014 0.000 0.828 172 T N 2.917 117.478 114.554 0.013 0.000 2.592 172 T HA -0.322 4.028 4.350 0.000 0.000 0.267 172 T C 1.783 176.492 174.700 0.015 0.000 1.060 172 T CA 2.371 64.479 62.100 0.013 0.000 1.167 172 T CB -0.809 68.065 68.868 0.010 0.000 0.863 172 T HN 0.518 nan 8.240 nan 0.000 0.431 173 A N 0.039 122.867 122.820 0.013 0.000 2.032 173 A HA -0.062 4.258 4.320 0.000 0.000 0.221 173 A C 2.315 179.909 177.584 0.017 0.000 1.165 173 A CA 1.825 53.869 52.037 0.013 0.000 0.645 173 A CB -0.457 18.548 19.000 0.008 0.000 0.807 173 A HN 0.456 nan 8.150 nan 0.000 0.453 174 V N -1.674 118.252 119.914 0.020 0.000 3.562 174 V HA 0.142 4.262 4.120 0.000 0.000 0.270 174 V C 1.047 177.161 176.094 0.033 0.000 1.418 174 V CA -0.160 62.156 62.300 0.026 0.000 1.033 174 V CB -0.422 31.415 31.823 0.024 0.000 0.820 174 V HN 0.531 nan 8.190 nan 0.000 0.441 175 R N 1.567 122.085 120.500 0.030 0.000 2.526 175 R HA 0.137 4.477 4.340 0.000 0.000 0.319 175 R C 1.347 177.669 176.300 0.037 0.000 0.888 175 R CA 1.405 57.524 56.100 0.032 0.000 1.127 175 R CB -0.370 29.945 30.300 0.026 0.000 0.888 175 R HN 0.601 nan 8.270 nan 0.000 0.410 176 G N 3.084 111.909 108.800 0.042 0.000 2.175 176 G HA2 -0.291 3.669 3.960 0.000 0.000 0.244 176 G HA3 -0.291 3.669 3.960 0.000 0.000 0.244 176 G C -0.043 174.899 174.900 0.071 0.000 0.982 176 G CA 0.174 45.304 45.100 0.050 0.000 0.641 176 G HN 0.572 nan 8.290 nan 0.000 0.527 177 K N 0.755 121.199 120.400 0.074 0.000 2.237 177 K HA 0.301 4.621 4.320 0.000 0.000 0.270 177 K C 0.668 177.348 176.600 0.133 0.000 1.015 177 K CA -0.689 55.662 56.287 0.107 0.000 0.949 177 K CB 0.508 33.059 32.500 0.084 0.000 0.976 177 K HN 0.403 nan 8.250 nan 0.000 0.472 178 H N 4.202 123.322 119.070 0.083 0.000 2.771 178 H HA 0.012 4.568 4.556 0.000 0.000 0.364 178 H C -1.637 173.736 175.328 0.075 0.000 1.133 178 H CA -1.155 54.946 56.048 0.087 0.000 1.423 178 H CB 1.147 30.985 29.762 0.126 0.000 1.425 178 H HN 0.416 nan 8.280 nan 0.000 0.606 179 P HA -0.175 nan 4.420 nan 0.000 0.221 179 P C 1.345 178.643 177.300 -0.004 0.000 1.145 179 P CA 1.583 64.584 63.100 -0.166 0.000 0.795 179 P CB 0.061 31.622 31.700 -0.232 0.000 0.775 180 S N -1.329 114.523 115.700 0.253 0.000 2.428 180 S HA 0.121 4.591 4.470 0.000 0.000 0.230 180 S C 1.821 176.454 174.600 0.055 0.000 1.014 180 S CA 1.237 59.589 58.200 0.253 0.000 0.957 180 S CB -1.074 62.416 63.200 0.484 0.000 0.784 180 S HN 0.317 nan 8.310 nan 0.000 0.499 181 G N -0.178 108.680 108.800 0.097 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 -0.008 174.894 174.900 0.002 0.000 0.996 181 G CA -0.313 44.775 45.100 -0.019 0.000 0.645 181 G HN 0.482 nan 8.290 nan 0.000 0.498 182 F N 2.108 122.105 119.950 0.078 0.000 2.459 182 F HA 0.439 4.966 4.527 0.000 0.000 0.346 182 F C 0.951 176.778 175.800 0.046 0.000 1.128 182 F CA -0.271 57.748 58.000 0.032 0.000 1.268 182 F CB 0.671 39.653 39.000 -0.030 0.000 1.161 182 F HN -0.087 nan 8.300 nan 0.000 0.583 183 E N 2.956 123.322 120.200 0.277 0.000 2.259 183 E HA 0.117 4.467 4.350 0.000 0.000 0.281 183 E C -0.466 176.197 176.600 0.106 0.000 1.027 183 E CA -0.273 56.219 56.400 0.154 0.000 0.838 183 E CB 1.054 30.819 29.700 0.109 0.000 1.066 183 E HN 0.581 nan 8.360 nan 0.000 0.401 184 E N 1.180 121.425 120.200 0.075 0.000 2.331 184 E HA 0.280 4.630 4.350 0.000 0.000 0.272 184 E C -0.674 175.926 176.600 -0.000 0.000 1.036 184 E CA -0.401 56.008 56.400 0.015 0.000 0.864 184 E CB 1.516 31.235 29.700 0.031 0.000 1.035 184 E HN 0.091 nan 8.360 nan 0.000 0.408 185 V N 3.655 123.547 119.914 -0.037 0.000 2.443 185 V HA 0.239 4.359 4.120 0.000 0.000 0.293 185 V C -0.098 175.966 176.094 -0.051 0.000 1.021 185 V CA -0.719 61.563 62.300 -0.029 0.000 0.848 185 V CB 1.560 33.363 31.823 -0.034 0.000 0.998 185 V HN 0.569 nan 8.190 nan 0.000 0.424 186 R N 3.156 123.634 120.500 -0.037 0.000 2.296 186 R HA 0.533 4.873 4.340 0.000 0.000 0.323 186 R C -0.812 175.419 176.300 -0.116 0.000 1.067 186 R CA -0.039 56.009 56.100 -0.087 0.000 0.946 186 R CB 1.175 31.444 30.300 -0.051 0.000 0.991 186 R HN 0.547 nan 8.270 nan 0.000 0.448 187 V N 5.460 125.261 119.914 -0.189 0.000 2.513 187 V HA 0.264 4.384 4.120 0.000 0.000 0.299 187 V C 0.030 175.958 176.094 -0.277 0.000 1.035 187 V CA -0.239 61.975 62.300 -0.144 0.000 0.889 187 V CB 1.638 33.411 31.823 -0.083 0.000 0.988 187 V HN 0.937 nan 8.190 nan 0.000 0.440 188 H N 5.631 124.694 119.070 -0.013 0.000 2.855 188 H HA 0.285 4.841 4.556 0.000 0.000 0.259 188 H C 0.409 175.731 175.328 -0.010 0.000 0.972 188 H CA 0.520 56.563 56.048 -0.009 0.000 1.213 188 H CB 0.831 30.589 29.762 -0.006 0.000 1.451 188 H HN 0.828 nan 8.280 nan 0.000 0.484 189 N N -0.825 117.932 118.700 0.096 0.000 3.439 189 N HA 0.072 4.812 4.740 0.000 0.000 0.313 189 N C 0.361 175.884 175.510 0.022 0.000 1.598 189 N CA -0.497 52.582 53.050 0.049 0.000 0.830 189 N CB 1.779 40.295 38.487 0.049 0.000 1.849 189 N HN -0.252 nan 8.380 nan 0.000 0.598 190 V N 0.553 120.474 119.914 0.012 0.000 2.488 190 V HA -0.118 4.002 4.120 0.000 0.000 0.246 190 V C 1.371 177.467 176.094 0.003 0.000 1.046 190 V CA 1.524 63.825 62.300 0.002 0.000 1.053 190 V CB -0.714 31.108 31.823 -0.002 0.000 0.679 190 V HN 0.613 nan 8.190 nan 0.000 0.458 191 D N 0.237 120.643 120.400 0.009 0.000 2.351 191 D HA -0.139 4.501 4.640 0.000 0.000 0.216 191 D C 1.496 177.803 176.300 0.013 0.000 0.968 191 D CA 0.886 54.891 54.000 0.009 0.000 0.899 191 D CB -0.092 40.714 40.800 0.009 0.000 0.907 191 D HN 0.423 nan 8.370 nan 0.000 0.514 192 D N -0.099 120.313 120.400 0.020 0.000 2.323 192 D HA 0.018 4.658 4.640 0.000 0.000 0.209 192 D C 2.086 178.390 176.300 0.007 0.000 0.973 192 D CA 0.071 54.087 54.000 0.027 0.000 0.874 192 D CB 0.180 41.014 40.800 0.057 0.000 0.930 192 D HN 0.269 nan 8.370 nan 0.000 0.521 193 L N 0.440 121.660 121.223 -0.005 0.000 2.478 193 L HA 0.037 4.377 4.340 0.000 0.000 0.223 193 L C 1.030 177.892 176.870 -0.013 0.000 1.140 193 L CA 0.233 55.062 54.840 -0.018 0.000 0.842 193 L CB -0.016 42.029 42.059 -0.024 0.000 0.953 193 L HN -0.104 nan 8.230 nan 0.000 0.452 194 E N 0.199 120.396 120.200 -0.005 0.000 2.217 194 E HA 0.258 4.608 4.350 0.000 0.000 0.279 194 E C 0.890 177.490 176.600 -0.001 0.000 1.068 194 E CA 0.685 57.083 56.400 -0.003 0.000 0.882 194 E CB 0.386 30.085 29.700 -0.000 0.000 1.039 194 E HN 0.272 nan 8.360 nan 0.000 0.418 195 G N 2.900 111.699 108.800 -0.001 0.000 2.218 195 G HA2 -0.240 3.720 3.960 0.000 0.000 0.216 195 G HA3 -0.240 3.720 3.960 0.000 0.000 0.216 195 G C 0.074 174.975 174.900 0.001 0.000 0.994 195 G CA -0.074 45.027 45.100 0.002 0.000 0.637 195 G HN 0.518 nan 8.290 nan 0.000 0.505 196 V N 2.018 121.929 119.914 -0.006 0.000 2.555 196 V HA 0.435 4.555 4.120 0.000 0.000 0.286 196 V C 0.241 176.332 176.094 -0.005 0.000 1.044 196 V CA 0.168 62.462 62.300 -0.011 0.000 1.026 196 V CB 1.641 33.445 31.823 -0.030 0.000 0.981 196 V HN 0.356 nan 8.190 nan 0.000 0.480 197 D N 4.107 124.512 120.400 0.009 0.000 2.456 197 D HA 0.275 4.915 4.640 0.000 0.000 0.219 197 D C 1.282 177.605 176.300 0.039 0.000 1.126 197 D CA -0.013 54.002 54.000 0.025 0.000 0.890 197 D CB 1.313 42.135 40.800 0.037 0.000 1.025 197 D HN 0.586 nan 8.370 nan 0.000 0.511 198 G N 3.263 112.076 108.800 0.022 0.000 2.527 198 G HA2 -0.241 3.719 3.960 0.000 0.000 0.219 198 G HA3 -0.241 3.719 3.960 0.000 0.000 0.219 198 G C 1.073 176.066 174.900 0.154 0.000 1.117 198 G CA 0.300 45.414 45.100 0.025 0.000 0.759 198 G HN 0.464 nan 8.290 nan 0.000 0.556 199 D N -0.226 120.265 120.400 0.150 0.000 2.162 199 D HA -0.011 4.629 4.640 0.000 0.000 0.205 199 D C 2.463 178.902 176.300 0.231 0.000 0.964 199 D CA 1.154 55.256 54.000 0.170 0.000 0.847 199 D CB -0.035 40.812 40.800 0.079 0.000 0.988 199 D HN 0.201 nan 8.370 nan 0.000 0.480 200 T N 0.658 115.335 114.554 0.204 0.000 2.983 200 T HA 0.069 4.419 4.350 0.000 0.000 0.250 200 T C 0.623 175.544 174.700 0.369 0.000 1.037 200 T CA 0.359 62.577 62.100 0.196 0.000 1.142 200 T CB 0.526 69.456 68.868 0.103 0.000 0.876 200 T HN 0.076 nan 8.240 nan 0.000 0.455 201 E N 0.566 120.917 120.200 0.253 0.000 2.202 201 E HA 0.690 5.040 4.350 0.000 0.000 0.272 201 E C -0.837 175.621 176.600 -0.236 0.000 0.951 201 E CA -0.751 55.719 56.400 0.117 0.000 0.813 201 E CB 1.952 31.669 29.700 0.028 0.000 1.151 201 E HN 0.294 nan 8.360 nan 0.000 0.398 202 A N 1.838 124.373 122.820 -0.475 0.000 2.346 202 A HA 0.693 5.013 4.320 0.000 0.000 0.313 202 A C -1.022 176.348 177.584 -0.357 0.000 1.140 202 A CA -0.662 50.914 52.037 -0.769 0.000 0.826 202 A CB 1.670 19.985 19.000 -1.141 0.000 1.332 202 A HN 0.390 nan 8.150 nan 0.000 0.457 203 V N 0.327 120.058 119.914 -0.305 0.000 2.680 203 V HA 0.678 4.798 4.120 0.000 0.000 0.309 203 V C -0.327 175.668 176.094 -0.164 0.000 1.052 203 V CA -0.719 61.468 62.300 -0.189 0.000 0.908 203 V CB 1.793 33.527 31.823 -0.150 0.000 1.001 203 V HN 0.905 nan 8.190 nan 0.000 0.431 204 R N 5.477 125.900 120.500 -0.128 0.000 2.371 204 R HA 0.542 4.882 4.340 0.000 0.000 0.312 204 R C -0.942 175.285 176.300 -0.122 0.000 0.980 204 R CA -0.573 55.462 56.100 -0.108 0.000 0.867 204 R CB 0.989 31.242 30.300 -0.079 0.000 1.163 204 R HN 0.720 nan 8.270 nan 0.000 0.492 205 I N 4.026 124.530 120.570 -0.109 0.000 2.598 205 I HA 0.100 4.270 4.170 0.000 0.000 0.284 205 I C 1.028 177.063 176.117 -0.137 0.000 1.140 205 I CA -0.061 61.164 61.300 -0.125 0.000 1.420 205 I CB 1.160 39.112 38.000 -0.079 0.000 1.387 205 I HN 0.684 nan 8.210 nan 0.000 0.553 206 A N 4.777 127.459 122.820 -0.231 0.000 2.547 206 A HA 0.065 4.385 4.320 0.000 0.000 0.233 206 A C 1.455 178.997 177.584 -0.069 0.000 1.067 206 A CA 0.401 52.325 52.037 -0.189 0.000 0.763 206 A CB 0.195 19.022 19.000 -0.288 0.000 1.007 206 A HN 0.923 nan 8.150 nan 0.000 0.506 207 S N 1.168 116.851 115.700 -0.028 0.000 2.406 207 S HA -0.143 4.327 4.470 0.000 0.000 0.228 207 S C 1.582 176.188 174.600 0.009 0.000 1.020 207 S CA 1.360 59.557 58.200 -0.005 0.000 0.965 207 S CB -0.331 62.871 63.200 0.004 0.000 0.798 207 S HN 0.730 nan 8.310 nan 0.000 0.488 208 K N 0.988 121.403 120.400 0.025 0.000 2.103 208 K HA 0.030 4.350 4.320 0.000 0.000 0.207 208 K C 0.165 176.784 176.600 0.031 0.000 1.048 208 K CA 0.791 57.098 56.287 0.035 0.000 0.930 208 K CB -0.620 31.913 32.500 0.056 0.000 0.716 208 K HN 0.272 nan 8.250 nan 0.000 0.444 209 V N 2.286 122.218 119.914 0.029 0.000 2.539 209 V HA -0.063 4.057 4.120 0.000 0.000 0.300 209 V C 1.075 177.177 176.094 0.014 0.000 1.019 209 V CA 0.179 62.493 62.300 0.023 0.000 1.160 209 V CB 0.135 31.963 31.823 0.009 0.000 0.901 209 V HN 0.306 nan 8.190 nan 0.000 0.481 210 G N 3.446 112.254 108.800 0.015 0.000 2.634 210 G HA2 0.412 4.372 3.960 0.000 0.000 0.255 210 G HA3 0.412 4.372 3.960 0.000 0.000 0.255 210 G C 1.071 175.976 174.900 0.008 0.000 1.205 210 G CA -0.051 45.056 45.100 0.011 0.000 0.884 210 G HN 1.031 nan 8.290 nan 0.000 0.549 211 A N 0.366 123.191 122.820 0.008 0.000 1.908 211 A HA -0.124 4.196 4.320 0.000 0.000 0.218 211 A C 2.357 179.943 177.584 0.004 0.000 1.181 211 A CA 1.971 54.012 52.037 0.007 0.000 0.627 211 A CB -0.489 18.517 19.000 0.009 0.000 0.818 211 A HN 0.697 nan 8.150 nan 0.000 0.445 212 R N -0.209 120.293 120.500 0.004 0.000 2.080 212 R HA -0.193 4.147 4.340 0.000 0.000 0.236 212 R C 2.291 178.591 176.300 0.001 0.000 1.137 212 R CA 2.132 58.234 56.100 0.002 0.000 0.943 212 R CB -0.303 29.999 30.300 0.004 0.000 0.846 212 R HN 0.534 nan 8.270 nan 0.000 0.431 213 K N 0.062 120.464 120.400 0.003 0.000 2.155 213 K HA -0.093 4.227 4.320 0.000 0.000 0.203 213 K C 2.209 178.807 176.600 -0.003 0.000 1.052 213 K CA 0.941 57.229 56.287 0.002 0.000 0.948 213 K CB 0.079 32.584 32.500 0.008 0.000 0.728 213 K HN 0.156 nan 8.250 nan 0.000 0.448 214 R N 0.581 121.078 120.500 -0.004 0.000 2.081 214 R HA -0.168 4.172 4.340 0.000 0.000 0.235 214 R C 2.244 178.535 176.300 -0.015 0.000 1.131 214 R CA 1.804 57.897 56.100 -0.011 0.000 0.960 214 R CB -0.192 30.103 30.300 -0.008 0.000 0.856 214 R HN 0.362 nan 8.270 nan 0.000 0.436 215 E N 0.778 120.971 120.200 -0.011 0.000 2.070 215 E HA -0.251 4.099 4.350 0.000 0.000 0.197 215 E C 2.023 178.613 176.600 -0.017 0.000 1.004 215 E CA 1.463 57.854 56.400 -0.014 0.000 0.805 215 E CB 0.109 29.803 29.700 -0.010 0.000 0.744 215 E HN 0.258 nan 8.360 nan 0.000 0.451 216 R N 0.029 120.522 120.500 -0.013 0.000 2.070 216 R HA -0.106 4.234 4.340 0.000 0.000 0.233 216 R C 2.596 178.885 176.300 -0.018 0.000 1.137 216 R CA 1.604 57.696 56.100 -0.013 0.000 0.945 216 R CB -0.406 29.889 30.300 -0.008 0.000 0.845 216 R HN 0.289 nan 8.270 nan 0.000 0.430 217 I N 1.028 121.586 120.570 -0.019 0.000 2.151 217 I HA -0.308 3.862 4.170 0.000 0.000 0.243 217 I C 2.244 178.340 176.117 -0.036 0.000 1.080 217 I CA 1.567 62.852 61.300 -0.025 0.000 1.339 217 I CB -0.358 37.626 38.000 -0.027 0.000 1.039 217 I HN 0.259 nan 8.210 nan 0.000 0.409 218 E N 0.668 120.845 120.200 -0.038 0.000 2.058 218 E HA -0.291 4.059 4.350 0.000 0.000 0.194 218 E C 2.085 178.657 176.600 -0.046 0.000 0.997 218 E CA 1.850 58.221 56.400 -0.048 0.000 0.801 218 E CB -0.174 29.497 29.700 -0.048 0.000 0.746 218 E HN 0.660 nan 8.360 nan 0.000 0.450 219 E N 0.854 121.032 120.200 -0.037 0.000 2.106 219 E HA -0.225 4.125 4.350 0.000 0.000 0.192 219 E C 1.943 178.525 176.600 -0.031 0.000 0.984 219 E CA 1.171 57.551 56.400 -0.033 0.000 0.806 219 E CB -0.079 29.605 29.700 -0.026 0.000 0.750 219 E HN 0.035 nan 8.360 nan 0.000 0.458 220 E N 1.055 121.238 120.200 -0.028 0.000 2.204 220 E HA -0.061 4.289 4.350 0.000 0.000 0.194 220 E C 1.836 178.418 176.600 -0.031 0.000 0.989 220 E CA 1.314 57.699 56.400 -0.025 0.000 0.824 220 E CB -0.172 29.515 29.700 -0.021 0.000 0.756 220 E HN 0.417 nan 8.360 nan 0.000 0.477 221 A N 0.395 123.190 122.820 -0.041 0.000 1.898 221 A HA -0.122 4.198 4.320 0.000 0.000 0.214 221 A C 2.158 179.710 177.584 -0.052 0.000 1.183 221 A CA 1.419 53.424 52.037 -0.052 0.000 0.622 221 A CB -0.550 18.409 19.000 -0.068 0.000 0.824 221 A HN 0.369 nan 8.150 nan 0.000 0.444 222 E N 0.235 120.405 120.200 -0.050 0.000 2.077 222 E HA -0.258 4.092 4.350 0.000 0.000 0.193 222 E C 1.231 177.811 176.600 -0.033 0.000 0.989 222 E CA 1.658 58.031 56.400 -0.045 0.000 0.800 222 E CB -0.223 29.450 29.700 -0.044 0.000 0.746 222 E HN 0.637 nan 8.360 nan 0.000 0.452 223 D N -0.408 119.975 120.400 -0.028 0.000 2.264 223 D HA -0.068 4.572 4.640 0.000 0.000 0.208 223 D C 1.299 177.588 176.300 -0.018 0.000 0.966 223 D CA 1.085 55.073 54.000 -0.021 0.000 0.864 223 D CB 0.100 40.890 40.800 -0.018 0.000 0.933 223 D HN 0.288 nan 8.370 nan 0.000 0.499 224 A N -0.147 122.659 122.820 -0.023 0.000 2.275 224 A HA 0.475 4.795 4.320 0.000 0.000 0.212 224 A C 1.567 179.140 177.584 -0.019 0.000 1.201 224 A CA 0.514 52.540 52.037 -0.019 0.000 0.843 224 A CB -0.337 18.650 19.000 -0.023 0.000 0.873 224 A HN 0.193 nan 8.150 nan 0.000 0.492 225 G N -0.182 108.605 108.800 -0.021 0.000 2.256 225 G HA2 -0.208 3.752 3.960 0.000 0.000 0.272 225 G HA3 -0.208 3.752 3.960 0.000 0.000 0.272 225 G C -0.184 174.699 174.900 -0.029 0.000 1.076 225 G CA 0.443 45.534 45.100 -0.015 0.000 0.882 225 G HN 0.549 nan 8.290 nan 0.000 0.497 226 I N -0.332 120.202 120.570 -0.060 0.000 2.436 226 I HA 0.404 4.574 4.170 0.000 0.000 0.289 226 I C 0.640 176.667 176.117 -0.150 0.000 1.010 226 I CA -1.088 60.144 61.300 -0.113 0.000 1.098 226 I CB 1.763 39.696 38.000 -0.111 0.000 1.266 226 I HN 0.221 nan 8.210 nan 0.000 0.434 227 R N 5.186 125.546 120.500 -0.234 0.000 2.490 227 R HA 0.483 4.823 4.340 0.000 0.000 0.280 227 R C -1.280 174.869 176.300 -0.252 0.000 1.077 227 R CA -0.286 55.674 56.100 -0.233 0.000 1.065 227 R CB 1.104 31.236 30.300 -0.279 0.000 1.003 227 R HN 0.466 nan 8.270 nan 0.000 0.470 228 V N 7.243 127.051 119.914 -0.176 0.000 2.347 228 V HA 0.106 4.226 4.120 0.000 0.000 0.280 228 V C 1.276 177.288 176.094 -0.138 0.000 1.021 228 V CA -0.419 61.789 62.300 -0.153 0.000 0.847 228 V CB 1.472 33.229 31.823 -0.110 0.000 0.990 228 V HN 0.879 nan 8.190 nan 0.000 0.444 229 L N 3.629 124.756 121.223 -0.160 0.000 2.083 229 L HA -0.062 4.278 4.340 0.000 0.000 0.209 229 L C 1.244 178.094 176.870 -0.033 0.000 1.083 229 L CA 1.109 55.872 54.840 -0.129 0.000 0.752 229 L CB -0.153 41.796 42.059 -0.183 0.000 0.899 229 L HN 0.867 nan 8.230 nan 0.000 0.433 230 N N 0.056 118.740 118.700 -0.027 0.000 3.044 230 N HA 0.250 4.990 4.740 0.000 0.000 0.254 230 N C -2.758 172.765 175.510 0.021 0.000 1.253 230 N CA -1.516 51.547 53.050 0.022 0.000 0.944 230 N CB 0.169 38.663 38.487 0.012 0.000 1.217 230 N HN 0.071 nan 8.380 nan 0.000 0.498 231 P HA 0.188 nan 4.420 nan 0.000 0.276 231 P C -0.349 176.965 177.300 0.024 0.000 1.244 231 P CA -0.059 63.020 63.100 -0.035 0.000 0.801 231 P CB 1.049 32.663 31.700 -0.142 0.000 1.006 232 T N 1.784 116.318 114.554 -0.032 0.000 2.856 232 T HA 0.267 4.617 4.350 0.000 0.000 0.292 232 T C -0.484 174.189 174.700 -0.044 0.000 0.980 232 T CA 0.300 62.423 62.100 0.039 0.000 1.091 232 T CB -0.159 68.715 68.868 0.009 0.000 0.936 232 T HN 0.169 nan 8.240 nan 0.000 0.503 233 Y N 2.317 122.614 120.300 -0.006 0.000 2.404 233 Y HA 0.454 5.004 4.550 0.000 0.000 0.344 233 Y C 0.256 176.155 175.900 -0.003 0.000 0.970 233 Y CA -0.718 57.380 58.100 -0.003 0.000 1.180 233 Y CB 0.562 39.021 38.460 -0.001 0.000 1.138 233 Y HN 0.301 nan 8.280 nan 0.000 0.510 234 V N 3.026 122.968 119.914 0.048 0.000 2.850 234 V HA 0.364 4.484 4.120 0.000 0.000 0.315 234 V C -0.483 175.637 176.094 0.043 0.000 1.064 234 V CA -1.352 60.970 62.300 0.037 0.000 0.979 234 V CB 1.822 33.644 31.823 -0.001 0.000 1.039 234 V HN 0.529 nan 8.190 nan 0.000 0.452 235 E N 1.938 122.159 120.200 0.035 0.000 2.129 235 E HA 0.495 4.845 4.350 0.000 0.000 0.283 235 E C -0.506 176.105 176.600 0.018 0.000 1.080 235 E CA -0.012 56.407 56.400 0.031 0.000 0.867 235 E CB 0.982 30.698 29.700 0.026 0.000 1.056 235 E HN 0.399 nan 8.360 nan 0.000 0.404 236 V N 0.000 119.924 119.914 0.017 0.000 2.409 236 V HA 0.000 4.120 4.120 0.000 0.000 0.244 236 V CA 0.000 62.305 62.300 0.008 0.000 1.235 236 V CB 0.000 31.823 31.823 0.001 0.000 1.184 236 V HN 0.000 nan 8.190 nan 0.000 0.556