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 2nzj_1_C DATA FIRST_RESID 0 DATA SEQUENCE MXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXA LYRVVLLGDP GVGKTSLASL DATA SEQUENCE FAGKXXXXXH EQLGEDVYER TLTVDGEDTT LVVVDTWEXX XXXXSWSQES DATA SEQUENCE CLQGGSAYVI VYSIADRGSF ESASELRIQL RRTHQADHVP IILVGNKADL DATA SEQUENCE ARCREVSVEE GRACAVVFDC KFIETSATLQ HNVAELFEGV VRQLRLRR 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.276 176.300 -0.040 0.000 1.140 0 M CA 0.000 55.302 55.300 0.003 0.000 0.988 0 M CB 0.000 32.601 32.600 0.002 0.000 1.302 80 L N 0.302 121.252 121.223 -0.455 0.000 2.385 80 L HA 0.868 5.208 4.340 -0.000 0.000 0.273 80 L C -1.896 174.690 176.870 -0.473 0.000 0.990 80 L CA -0.492 54.160 54.840 -0.313 0.000 0.821 80 L CB 1.597 43.563 42.059 -0.156 0.000 1.279 80 L HN 0.754 nan 8.230 nan 0.000 0.412 81 Y N 3.296 123.589 120.300 -0.010 0.000 2.477 81 Y HA 0.508 5.058 4.550 -0.000 0.000 0.347 81 Y C -0.382 175.486 175.900 -0.053 0.000 0.981 81 Y CA -0.809 57.270 58.100 -0.036 0.000 1.033 81 Y CB 1.947 40.384 38.460 -0.039 0.000 1.245 81 Y HN 0.464 nan 8.280 nan 0.000 0.455 82 R N 2.381 122.931 120.500 0.084 0.000 2.207 82 R HA 0.633 4.973 4.340 -0.000 0.000 0.334 82 R C -1.841 174.399 176.300 -0.100 0.000 1.013 82 R CA -0.379 55.710 56.100 -0.018 0.000 0.858 82 R CB 0.552 30.825 30.300 -0.046 0.000 1.094 82 R HN 0.563 nan 8.270 nan 0.000 0.457 83 V N 5.678 125.527 119.914 -0.108 0.000 2.417 83 V HA 0.325 4.445 4.120 -0.000 0.000 0.291 83 V C -0.306 175.691 176.094 -0.161 0.000 1.024 83 V CA -0.807 61.390 62.300 -0.170 0.000 0.861 83 V CB 1.789 33.543 31.823 -0.115 0.000 0.985 83 V HN 0.483 nan 8.190 nan 0.000 0.436 84 V N 6.284 126.048 119.914 -0.250 0.000 2.398 84 V HA 0.434 4.554 4.120 -0.000 0.000 0.286 84 V C -0.058 176.018 176.094 -0.030 0.000 1.026 84 V CA -0.540 61.689 62.300 -0.118 0.000 0.868 84 V CB 1.683 33.430 31.823 -0.127 0.000 0.982 84 V HN 0.633 nan 8.190 nan 0.000 0.443 85 L N 6.490 127.727 121.223 0.023 0.000 2.260 85 L HA 0.537 4.877 4.340 -0.000 0.000 0.289 85 L C -0.438 176.429 176.870 -0.006 0.000 1.057 85 L CA -0.048 54.807 54.840 0.026 0.000 0.811 85 L CB 0.833 42.938 42.059 0.077 0.000 1.184 85 L HN 0.448 nan 8.230 nan 0.000 0.429 86 L N 2.700 123.845 121.223 -0.130 0.000 2.303 86 L HA 0.975 5.315 4.340 -0.000 0.000 0.266 86 L C 0.247 177.015 176.870 -0.170 0.000 1.011 86 L CA -0.767 53.812 54.840 -0.434 0.000 0.818 86 L CB 2.115 43.723 42.059 -0.751 0.000 1.326 86 L HN 0.723 nan 8.230 nan 0.000 0.435 87 G N 0.196 108.955 108.800 -0.069 0.000 2.317 87 G HA2 0.042 4.001 3.960 -0.000 0.000 0.445 87 G HA3 0.042 4.001 3.960 -0.000 0.000 0.445 87 G C -1.859 173.250 174.900 0.348 0.000 1.486 87 G CA -0.998 44.203 45.100 0.168 0.000 0.991 87 G HN 0.446 nan 8.290 nan 0.000 0.660 88 D N 1.131 121.688 120.400 0.263 0.000 2.378 88 D HA 0.426 5.066 4.640 -0.000 0.000 0.238 88 D C -1.783 174.620 176.300 0.170 0.000 1.180 88 D CA -0.161 53.966 54.000 0.213 0.000 0.895 88 D CB 0.495 41.388 40.800 0.155 0.000 1.192 88 D HN 0.232 nan 8.370 nan 0.000 0.438 89 P HA 0.163 nan 4.420 nan 0.000 0.266 89 P C 0.745 178.096 177.300 0.086 0.000 1.195 89 P CA 0.378 63.533 63.100 0.092 0.000 0.768 89 P CB 0.664 32.397 31.700 0.054 0.000 0.838 90 G N 1.332 110.179 108.800 0.078 0.000 2.175 90 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.244 90 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.244 90 G C 0.711 175.653 174.900 0.070 0.000 0.982 90 G CA 0.261 45.401 45.100 0.066 0.000 0.641 90 G HN 0.562 nan 8.290 nan 0.000 0.527 91 V N -2.004 117.961 119.914 0.085 0.000 3.129 91 V HA 0.557 4.677 4.120 -0.000 0.000 0.259 91 V C 1.821 177.942 176.094 0.045 0.000 1.116 91 V CA 1.654 64.001 62.300 0.078 0.000 1.127 91 V CB -0.044 31.843 31.823 0.108 0.000 0.742 91 V HN 2.273 nan 8.190 nan 0.000 0.474 92 G N 0.228 109.057 108.800 0.049 0.000 2.155 92 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.135 92 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.135 92 G C 0.486 175.408 174.900 0.036 0.000 1.023 92 G CA 0.260 45.379 45.100 0.032 0.000 0.688 92 G HN 0.457 nan 8.290 nan 0.000 0.499 93 K N -0.382 120.054 120.400 0.061 0.000 2.002 93 K HA -0.061 4.259 4.320 -0.000 0.000 0.209 93 K C 2.548 179.189 176.600 0.068 0.000 1.048 93 K CA 1.899 58.231 56.287 0.074 0.000 0.930 93 K CB -0.268 32.302 32.500 0.116 0.000 0.714 93 K HN 0.286 nan 8.250 nan 0.000 0.438 94 T N 0.957 115.554 114.554 0.072 0.000 2.788 94 T HA -0.090 4.260 4.350 -0.000 0.000 0.268 94 T C 2.051 176.744 174.700 -0.012 0.000 1.044 94 T CA 1.454 63.587 62.100 0.055 0.000 1.139 94 T CB -0.121 68.798 68.868 0.085 0.000 0.867 94 T HN 0.162 nan 8.240 nan 0.000 0.454 95 S N 1.452 117.156 115.700 0.007 0.000 2.368 95 S HA 0.051 4.521 4.470 -0.000 0.000 0.224 95 S C 2.030 176.627 174.600 -0.005 0.000 1.029 95 S CA 0.802 58.999 58.200 -0.006 0.000 0.988 95 S CB -0.438 62.768 63.200 0.009 0.000 0.838 95 S HN 0.360 nan 8.310 nan 0.000 0.462 96 L N 1.196 122.435 121.223 0.026 0.000 2.046 96 L HA -0.134 4.205 4.340 -0.000 0.000 0.208 96 L C 2.834 179.764 176.870 0.100 0.000 1.077 96 L CA 1.233 56.133 54.840 0.100 0.000 0.747 96 L CB -0.711 41.416 42.059 0.112 0.000 0.896 96 L HN 0.338 nan 8.230 nan 0.000 0.432 97 A N -0.772 122.024 122.820 -0.039 0.000 1.902 97 A HA -0.186 4.134 4.320 -0.000 0.000 0.217 97 A C 2.493 179.773 177.584 -0.507 0.000 1.181 97 A CA 2.081 53.941 52.037 -0.295 0.000 0.623 97 A CB -0.555 18.175 19.000 -0.449 0.000 0.818 97 A HN 0.379 nan 8.150 nan 0.000 0.443 98 S N -0.194 115.264 115.700 -0.403 0.000 2.383 98 S HA -0.024 4.445 4.470 -0.000 0.000 0.227 98 S C 1.788 176.284 174.600 -0.173 0.000 1.026 98 S CA 1.187 59.199 58.200 -0.313 0.000 0.981 98 S CB -0.378 62.728 63.200 -0.155 0.000 0.818 98 S HN 0.509 nan 8.310 nan 0.000 0.472 99 L N 0.067 121.235 121.223 -0.091 0.000 2.093 99 L HA -0.081 4.259 4.340 -0.000 0.000 0.208 99 L C 2.236 179.063 176.870 -0.072 0.000 1.085 99 L CA 1.231 56.045 54.840 -0.043 0.000 0.755 99 L CB -0.479 41.596 42.059 0.027 0.000 0.904 99 L HN 0.312 nan 8.230 nan 0.000 0.435 100 F N 1.037 120.819 119.950 -0.279 0.000 2.134 100 F HA -0.207 4.320 4.527 -0.000 0.000 0.299 100 F C 2.405 178.012 175.800 -0.321 0.000 1.097 100 F CA 1.287 59.002 58.000 -0.475 0.000 1.264 100 F CB -0.255 38.134 39.000 -1.018 0.000 1.001 100 F HN -0.019 nan 8.300 nan 0.000 0.479 101 A N 0.306 122.890 122.820 -0.394 0.000 1.933 101 A HA 0.313 4.632 4.320 -0.000 0.000 0.218 101 A C 1.721 179.136 177.584 -0.282 0.000 1.175 101 A CA 1.450 53.284 52.037 -0.338 0.000 0.628 101 A CB -1.506 17.455 19.000 -0.066 0.000 0.814 101 A HN 1.123 nan 8.150 nan 0.000 0.444 102 G N -2.571 106.105 108.800 -0.206 0.000 2.660 102 G HA2 0.342 4.301 3.960 -0.000 0.000 0.215 102 G HA3 0.342 4.301 3.960 -0.000 0.000 0.215 102 G C 0.175 175.026 174.900 -0.081 0.000 1.345 102 G CA 0.381 45.399 45.100 -0.138 0.000 0.877 102 G HN 1.363 nan 8.290 nan 0.000 0.549 110 E N 3.089 123.204 120.200 -0.141 0.000 2.476 110 E HA 0.010 4.359 4.350 -0.000 0.000 0.199 110 E C 0.107 176.694 176.600 -0.021 0.000 1.021 110 E CA -0.056 56.295 56.400 -0.082 0.000 0.907 110 E CB 0.451 30.068 29.700 -0.137 0.000 0.974 110 E HN 0.465 nan 8.360 nan 0.000 0.489 111 Q N 1.517 121.353 119.800 0.060 0.000 2.313 111 Q HA 0.239 4.579 4.340 -0.000 0.000 0.266 111 Q C -0.788 175.231 176.000 0.033 0.000 0.989 111 Q CA -0.326 55.512 55.803 0.060 0.000 0.890 111 Q CB 0.786 29.595 28.738 0.119 0.000 1.200 111 Q HN 0.244 nan 8.270 nan 0.000 0.396 112 L N 5.007 126.229 121.223 -0.001 0.000 2.418 112 L HA 0.509 4.849 4.340 -0.000 0.000 0.274 112 L C 0.326 177.180 176.870 -0.026 0.000 1.135 112 L CA 1.797 56.629 54.840 -0.012 0.000 0.870 112 L CB -0.131 41.915 42.059 -0.022 0.000 1.154 112 L HN 0.805 nan 8.230 nan 0.000 0.462 113 G N 3.053 111.838 108.800 -0.025 0.000 2.814 113 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.677 113 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.677 113 G C -0.668 174.196 174.900 -0.060 0.000 1.429 113 G CA -0.321 44.755 45.100 -0.041 0.000 0.868 113 G HN 0.796 nan 8.290 nan 0.000 0.553 114 E N 0.048 120.205 120.200 -0.071 0.000 2.264 114 E HA 0.656 5.005 4.350 -0.000 0.000 0.260 114 E C 0.463 176.971 176.600 -0.154 0.000 0.961 114 E CA 0.052 56.391 56.400 -0.101 0.000 0.834 114 E CB 1.412 31.077 29.700 -0.059 0.000 1.230 114 E HN 1.050 nan 8.360 nan 0.000 0.412 115 D N -1.567 118.682 120.400 -0.251 0.000 2.981 115 D HA -0.144 4.496 4.640 -0.000 0.000 0.223 115 D C -0.539 175.503 176.300 -0.430 0.000 1.151 115 D CA 0.636 54.463 54.000 -0.288 0.000 0.827 115 D CB -1.513 39.273 40.800 -0.024 0.000 1.101 115 D HN 0.189 nan 8.370 nan 0.000 0.426 116 V N 0.633 120.201 119.914 -0.576 0.000 2.540 116 V HA 0.540 4.660 4.120 -0.000 0.000 0.302 116 V C -0.423 175.340 176.094 -0.552 0.000 1.035 116 V CA -0.675 61.375 62.300 -0.417 0.000 0.873 116 V CB 1.830 33.553 31.823 -0.166 0.000 0.992 116 V HN 0.032 nan 8.190 nan 0.000 0.428 117 Y N 2.473 122.817 120.300 0.073 0.000 2.442 117 Y HA 0.647 5.196 4.550 -0.000 0.000 0.344 117 Y C 0.007 176.029 175.900 0.203 0.000 0.976 117 Y CA -0.666 57.508 58.100 0.123 0.000 1.040 117 Y CB 1.962 40.539 38.460 0.195 0.000 1.228 117 Y HN 0.547 nan 8.280 nan 0.000 0.451 118 E N 4.478 124.834 120.200 0.261 0.000 2.256 118 E HA 0.568 4.918 4.350 -0.000 0.000 0.268 118 E C -1.676 174.935 176.600 0.018 0.000 0.877 118 E CA -0.852 55.658 56.400 0.185 0.000 0.757 118 E CB 2.320 32.070 29.700 0.084 0.000 1.183 118 E HN 0.909 nan 8.360 nan 0.000 0.418 119 R N 2.238 122.743 120.500 0.007 0.000 2.604 119 R HA 0.354 4.693 4.340 -0.000 0.000 0.270 119 R C -1.416 174.868 176.300 -0.027 0.000 1.052 119 R CA -0.439 55.547 56.100 -0.191 0.000 0.902 119 R CB 1.955 31.819 30.300 -0.727 0.000 1.233 119 R HN 0.455 nan 8.270 nan 0.000 0.455 120 T N 4.883 119.411 114.554 -0.044 0.000 2.733 120 T HA 0.404 4.754 4.350 -0.000 0.000 0.294 120 T C -0.305 174.394 174.700 -0.003 0.000 0.956 120 T CA -0.346 61.756 62.100 0.004 0.000 0.987 120 T CB 0.355 69.221 68.868 -0.004 0.000 0.920 120 T HN 0.253 nan 8.240 nan 0.000 0.470 121 L N 3.003 124.252 121.223 0.045 0.000 2.325 121 L HA 0.489 4.829 4.340 -0.000 0.000 0.278 121 L C 0.470 177.368 176.870 0.047 0.000 1.023 121 L CA -0.916 53.952 54.840 0.046 0.000 0.811 121 L CB 1.671 43.792 42.059 0.102 0.000 1.249 121 L HN 0.504 nan 8.230 nan 0.000 0.431 122 T N 2.472 117.045 114.554 0.031 0.000 2.733 122 T HA 0.521 4.871 4.350 -0.000 0.000 0.294 122 T C -0.241 174.480 174.700 0.035 0.000 0.956 122 T CA -0.335 61.782 62.100 0.029 0.000 0.987 122 T CB 1.161 70.038 68.868 0.016 0.000 0.920 122 T HN 0.219 nan 8.240 nan 0.000 0.470 123 V N 3.229 123.167 119.914 0.039 0.000 2.686 123 V HA 0.298 4.418 4.120 -0.000 0.000 0.306 123 V C -0.483 175.630 176.094 0.031 0.000 1.065 123 V CA -1.110 61.213 62.300 0.038 0.000 0.894 123 V CB 1.947 33.799 31.823 0.048 0.000 1.004 123 V HN 0.900 nan 8.190 nan 0.000 0.424 124 D N 3.563 123.978 120.400 0.024 0.000 2.702 124 D HA -0.195 4.445 4.640 -0.000 0.000 0.233 124 D C 1.326 177.637 176.300 0.019 0.000 1.164 124 D CA 1.854 55.866 54.000 0.020 0.000 0.638 124 D CB -1.102 39.710 40.800 0.019 0.000 1.041 124 D HN 1.576 nan 8.370 nan 0.000 0.422 125 G N -0.263 108.548 108.800 0.018 0.000 2.155 125 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.257 125 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.257 125 G C 0.071 174.982 174.900 0.018 0.000 0.983 125 G CA 0.679 45.789 45.100 0.016 0.000 0.676 125 G HN 0.681 nan 8.290 nan 0.000 0.528 126 E N 0.229 120.443 120.200 0.024 0.000 2.292 126 E HA 0.453 4.803 4.350 -0.000 0.000 0.272 126 E C -1.397 175.223 176.600 0.035 0.000 0.881 126 E CA -0.923 55.493 56.400 0.028 0.000 0.754 126 E CB 1.207 30.926 29.700 0.032 0.000 1.201 126 E HN 0.052 nan 8.360 nan 0.000 0.425 127 D N 2.058 122.477 120.400 0.031 0.000 2.255 127 D HA 0.393 5.032 4.640 -0.000 0.000 0.249 127 D C -0.889 175.440 176.300 0.049 0.000 1.078 127 D CA 0.167 54.187 54.000 0.034 0.000 0.896 127 D CB 1.889 42.700 40.800 0.019 0.000 1.194 127 D HN 0.242 nan 8.370 nan 0.000 0.429 128 T N 0.849 115.444 114.554 0.069 0.000 2.993 128 T HA 0.329 4.678 4.350 -0.000 0.000 0.312 128 T C -0.503 174.259 174.700 0.103 0.000 1.115 128 T CA -0.602 61.557 62.100 0.099 0.000 1.027 128 T CB 1.596 70.566 68.868 0.171 0.000 1.116 128 T HN 0.088 nan 8.240 nan 0.000 0.464 129 T N 4.015 118.617 114.554 0.079 0.000 2.771 129 T HA 0.561 4.911 4.350 -0.000 0.000 0.291 129 T C -0.160 174.628 174.700 0.146 0.000 0.954 129 T CA -0.498 61.655 62.100 0.089 0.000 1.045 129 T CB 0.202 69.090 68.868 0.034 0.000 0.917 129 T HN 0.290 nan 8.240 nan 0.000 0.484 130 L N 3.340 124.692 121.223 0.215 0.000 2.317 130 L HA 0.607 4.947 4.340 -0.000 0.000 0.281 130 L C -0.458 176.533 176.870 0.202 0.000 1.024 130 L CA -1.177 53.784 54.840 0.202 0.000 0.810 130 L CB 1.809 43.963 42.059 0.159 0.000 1.240 130 L HN 0.317 nan 8.230 nan 0.000 0.427 131 V N 4.084 124.059 119.914 0.101 0.000 2.347 131 V HA 0.286 4.406 4.120 -0.000 0.000 0.280 131 V C 0.051 176.155 176.094 0.018 0.000 1.021 131 V CA -0.566 61.787 62.300 0.088 0.000 0.847 131 V CB 1.871 33.720 31.823 0.043 0.000 0.990 131 V HN 0.410 nan 8.190 nan 0.000 0.444 132 V N 6.350 126.282 119.914 0.029 0.000 2.350 132 V HA 0.377 4.496 4.120 -0.000 0.000 0.276 132 V C 0.040 176.197 176.094 0.104 0.000 1.028 132 V CA -0.458 61.812 62.300 -0.050 0.000 0.860 132 V CB 1.783 33.403 31.823 -0.339 0.000 0.990 132 V HN 0.608 nan 8.190 nan 0.000 0.453 133 V N 4.064 124.012 119.914 0.056 0.000 2.427 133 V HA 0.398 4.518 4.120 -0.000 0.000 0.286 133 V C -0.038 176.134 176.094 0.130 0.000 1.034 133 V CA -0.262 62.080 62.300 0.071 0.000 0.893 133 V CB 1.739 33.578 31.823 0.027 0.000 0.982 133 V HN 0.955 nan 8.190 nan 0.000 0.452 134 D N 2.744 123.244 120.400 0.167 0.000 2.739 134 D HA 0.209 4.849 4.640 -0.000 0.000 0.335 134 D C 0.803 177.208 176.300 0.174 0.000 1.216 134 D CA 0.091 54.219 54.000 0.214 0.000 0.808 134 D CB 0.567 41.574 40.800 0.345 0.000 1.121 134 D HN 0.633 nan 8.370 nan 0.000 0.499 135 T N -2.586 112.072 114.554 0.173 0.000 3.145 135 T HA 0.105 4.455 4.350 -0.000 0.000 0.281 135 T C 0.422 175.240 174.700 0.196 0.000 1.003 135 T CA -0.716 61.468 62.100 0.140 0.000 0.901 135 T CB -0.418 68.501 68.868 0.085 0.000 1.112 135 T HN 0.290 nan 8.240 nan 0.000 0.535 136 W N 2.931 124.263 121.300 0.052 0.000 2.368 136 W HA 0.525 5.185 4.660 -0.000 0.000 0.316 136 W C -0.091 176.454 176.519 0.043 0.000 1.375 136 W CA 0.089 57.465 57.345 0.051 0.000 1.261 136 W CB 0.294 29.791 29.460 0.062 0.000 1.298 136 W HN 0.468 nan 8.180 nan 0.000 0.539 145 W N 4.742 126.056 121.300 0.023 0.000 2.317 145 W HA -0.151 4.509 4.660 -0.000 0.000 0.318 145 W C 2.340 178.886 176.519 0.045 0.000 1.227 145 W CA 3.126 60.490 57.345 0.031 0.000 1.269 145 W CB -1.292 28.184 29.460 0.026 0.000 1.155 145 W HN 1.050 nan 8.180 nan 0.000 0.484 146 S N -0.079 115.658 115.700 0.062 0.000 2.419 146 S HA -0.252 4.217 4.470 -0.000 0.000 0.233 146 S C 1.745 176.392 174.600 0.078 0.000 1.016 146 S CA 1.585 59.750 58.200 -0.058 0.000 0.974 146 S CB -0.668 62.465 63.200 -0.111 0.000 0.786 146 S HN 0.552 nan 8.310 nan 0.000 0.492 147 Q N 0.862 120.732 119.800 0.117 0.000 2.062 147 Q HA -0.049 4.291 4.340 -0.000 0.000 0.196 147 Q C 2.455 178.563 176.000 0.179 0.000 0.967 147 Q CA 1.377 57.265 55.803 0.143 0.000 0.832 147 Q CB -0.406 28.381 28.738 0.082 0.000 0.899 147 Q HN 0.715 nan 8.270 nan 0.000 0.442 148 E N 0.426 120.736 120.200 0.183 0.000 2.147 148 E HA -0.206 4.144 4.350 -0.000 0.000 0.199 148 E C 1.709 178.430 176.600 0.201 0.000 1.005 148 E CA 1.601 58.111 56.400 0.183 0.000 0.810 148 E CB -0.296 29.517 29.700 0.187 0.000 0.736 148 E HN 0.601 nan 8.360 nan 0.000 0.460 149 S N -1.530 114.311 115.700 0.234 0.000 2.539 149 S HA 0.065 4.535 4.470 -0.000 0.000 0.221 149 S C 2.071 176.791 174.600 0.200 0.000 0.987 149 S CA 0.427 58.759 58.200 0.220 0.000 0.929 149 S CB -0.579 62.776 63.200 0.259 0.000 0.832 149 S HN 0.630 nan 8.310 nan 0.000 0.492 150 C N 1.552 120.976 119.300 0.207 0.000 2.413 150 C HA 0.027 4.487 4.460 -0.000 0.000 0.276 150 C C 2.690 177.854 174.990 0.289 0.000 1.236 150 C CA 1.360 60.519 59.018 0.235 0.000 1.735 150 C CB -1.671 26.245 27.740 0.295 0.000 2.031 150 C HN 0.712 nan 8.230 nan 0.000 0.474 151 L N -0.257 121.098 121.223 0.219 0.000 2.610 151 L HA 0.357 4.697 4.340 -0.000 0.000 0.232 151 L C 2.382 179.423 176.870 0.284 0.000 1.149 151 L CA 2.087 56.994 54.840 0.111 0.000 0.872 151 L CB -2.218 39.831 42.059 -0.016 0.000 0.992 151 L HN 0.816 nan 8.230 nan 0.000 0.447 152 Q N -1.049 118.946 119.800 0.324 0.000 2.462 152 Q HA 0.312 4.652 4.340 -0.000 0.000 0.224 152 Q C 2.283 178.487 176.000 0.340 0.000 0.911 152 Q CA 0.866 56.884 55.803 0.359 0.000 0.925 152 Q CB -0.436 28.433 28.738 0.218 0.000 1.063 152 Q HN 0.784 nan 8.270 nan 0.000 0.572 153 G N 0.554 109.497 108.800 0.239 0.000 3.088 153 G HA2 0.420 4.380 3.960 -0.000 0.000 0.212 153 G HA3 0.420 4.380 3.960 -0.000 0.000 0.212 153 G C 0.799 175.711 174.900 0.021 0.000 1.173 153 G CA 0.575 45.751 45.100 0.126 0.000 0.779 153 G HN 0.713 nan 8.290 nan 0.000 0.540 154 G N -0.264 108.502 108.800 -0.057 0.000 2.395 154 G HA2 0.390 4.350 3.960 -0.000 0.000 0.283 154 G HA3 0.390 4.350 3.960 -0.000 0.000 0.283 154 G C 0.780 175.471 174.900 -0.348 0.000 1.178 154 G CA -0.066 44.793 45.100 -0.403 0.000 0.837 154 G HN 0.088 nan 8.290 nan 0.000 0.518 155 S N 0.298 115.849 115.700 -0.249 0.000 2.414 155 S HA 0.308 4.778 4.470 -0.000 0.000 0.227 155 S C 1.084 175.530 174.600 -0.256 0.000 1.022 155 S CA 1.075 59.188 58.200 -0.145 0.000 0.958 155 S CB 0.052 63.283 63.200 0.052 0.000 0.797 155 S HN 1.088 nan 8.310 nan 0.000 0.493 156 A N 0.078 122.665 122.820 -0.389 0.000 2.572 156 A HA 0.747 5.066 4.320 -0.000 0.000 0.295 156 A C -1.980 175.272 177.584 -0.553 0.000 1.072 156 A CA -0.622 51.206 52.037 -0.348 0.000 0.691 156 A CB 0.891 19.750 19.000 -0.235 0.000 1.291 156 A HN 0.239 nan 8.150 nan 0.000 0.404 157 Y N 0.233 120.458 120.300 -0.126 0.000 2.376 157 Y HA 0.533 5.083 4.550 -0.000 0.000 0.340 157 Y C -0.110 175.718 175.900 -0.120 0.000 0.965 157 Y CA -0.703 57.322 58.100 -0.124 0.000 1.078 157 Y CB 2.432 40.813 38.460 -0.131 0.000 1.193 157 Y HN 0.379 nan 8.280 nan 0.000 0.452 158 V N 5.835 125.747 119.914 -0.003 0.000 2.313 158 V HA 0.333 4.453 4.120 -0.000 0.000 0.278 158 V C -0.204 175.866 176.094 -0.040 0.000 1.017 158 V CA -0.697 61.569 62.300 -0.058 0.000 0.823 158 V CB 0.631 32.373 31.823 -0.135 0.000 1.010 158 V HN 0.600 nan 8.190 nan 0.000 0.443 159 I N 5.827 126.383 120.570 -0.023 0.000 2.301 159 I HA 0.317 4.486 4.170 -0.000 0.000 0.292 159 I C -0.148 175.994 176.117 0.040 0.000 1.046 159 I CA -0.257 61.031 61.300 -0.020 0.000 1.282 159 I CB 1.273 39.263 38.000 -0.017 0.000 1.409 159 I HN 0.280 nan 8.210 nan 0.000 0.484 160 V N 7.408 127.344 119.914 0.037 0.000 2.472 160 V HA 0.443 4.562 4.120 -0.000 0.000 0.290 160 V C -0.445 175.748 176.094 0.165 0.000 1.037 160 V CA -0.654 61.668 62.300 0.037 0.000 0.908 160 V CB 1.076 32.895 31.823 -0.005 0.000 0.985 160 V HN 0.621 nan 8.190 nan 0.000 0.454 161 Y N 1.236 121.588 120.300 0.087 0.000 2.634 161 Y HA 0.809 5.359 4.550 -0.000 0.000 0.340 161 Y C -0.064 175.898 175.900 0.103 0.000 1.058 161 Y CA -1.363 56.812 58.100 0.125 0.000 1.081 161 Y CB 1.702 40.294 38.460 0.219 0.000 1.295 161 Y HN 0.473 nan 8.280 nan 0.000 0.487 162 S N 1.122 116.977 115.700 0.259 0.000 2.457 162 S HA 0.311 4.780 4.470 -0.000 0.000 0.289 162 S C 0.770 175.524 174.600 0.257 0.000 1.163 162 S CA -0.597 57.684 58.200 0.135 0.000 1.078 162 S CB 0.017 63.289 63.200 0.119 0.000 0.987 162 S HN 0.781 nan 8.310 nan 0.000 0.482 163 I N 3.751 124.390 120.570 0.114 0.000 2.700 163 I HA 0.142 4.312 4.170 -0.000 0.000 0.261 163 I C 1.656 177.840 176.117 0.112 0.000 1.219 163 I CA 1.505 62.901 61.300 0.160 0.000 1.463 163 I CB -0.602 37.440 38.000 0.070 0.000 1.092 163 I HN 0.577 nan 8.210 nan 0.000 0.452 164 A N -0.533 122.344 122.820 0.095 0.000 2.345 164 A HA 0.147 4.466 4.320 -0.000 0.000 0.225 164 A C 0.696 178.330 177.584 0.083 0.000 1.243 164 A CA 0.123 52.203 52.037 0.071 0.000 0.875 164 A CB -0.329 18.701 19.000 0.051 0.000 0.929 164 A HN 0.496 nan 8.150 nan 0.000 0.502 165 D N -0.454 120.019 120.400 0.122 0.000 2.346 165 D HA 0.239 4.879 4.640 -0.000 0.000 0.255 165 D C 0.866 177.257 176.300 0.151 0.000 1.276 165 D CA -0.344 53.729 54.000 0.121 0.000 0.941 165 D CB 0.878 41.753 40.800 0.124 0.000 1.199 165 D HN 0.092 nan 8.370 nan 0.000 0.537 166 R N 2.267 122.836 120.500 0.115 0.000 2.113 166 R HA -0.165 4.175 4.340 -0.000 0.000 0.244 166 R C 2.072 178.460 176.300 0.147 0.000 1.142 166 R CA 2.457 58.635 56.100 0.131 0.000 0.953 166 R CB -0.644 29.710 30.300 0.089 0.000 0.860 166 R HN 0.494 nan 8.270 nan 0.000 0.438 167 G N -0.941 107.922 108.800 0.105 0.000 2.469 167 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.219 167 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.219 167 G C 1.472 176.427 174.900 0.091 0.000 1.150 167 G CA 1.301 46.450 45.100 0.082 0.000 0.763 167 G HN 0.561 nan 8.290 nan 0.000 0.561 168 S N -0.018 115.764 115.700 0.138 0.000 2.402 168 S HA -0.049 4.421 4.470 -0.000 0.000 0.229 168 S C 2.126 176.823 174.600 0.160 0.000 1.021 168 S CA 1.255 59.556 58.200 0.168 0.000 0.974 168 S CB -0.447 62.889 63.200 0.228 0.000 0.800 168 S HN 0.321 nan 8.310 nan 0.000 0.484 169 F N 2.659 122.578 119.950 -0.052 0.000 2.186 169 F HA 0.113 4.640 4.527 -0.000 0.000 0.299 169 F C 2.196 177.864 175.800 -0.219 0.000 1.090 169 F CA 1.458 59.245 58.000 -0.355 0.000 1.307 169 F CB -0.495 38.213 39.000 -0.487 0.000 1.019 169 F HN 0.213 nan 8.300 nan 0.000 0.489 170 E N -0.391 119.686 120.200 -0.206 0.000 2.110 170 E HA -0.172 4.177 4.350 -0.000 0.000 0.193 170 E C 2.338 178.811 176.600 -0.211 0.000 0.988 170 E CA 1.477 57.729 56.400 -0.247 0.000 0.804 170 E CB -0.230 29.426 29.700 -0.074 0.000 0.745 170 E HN 0.331 nan 8.360 nan 0.000 0.458 171 S N 0.648 116.285 115.700 -0.106 0.000 2.355 171 S HA -0.137 4.333 4.470 -0.000 0.000 0.222 171 S C 2.148 176.694 174.600 -0.091 0.000 1.031 171 S CA 0.865 59.036 58.200 -0.050 0.000 0.993 171 S CB -0.227 63.000 63.200 0.044 0.000 0.859 171 S HN 0.388 nan 8.310 nan 0.000 0.453 172 A N 1.659 124.417 122.820 -0.104 0.000 1.892 172 A HA -0.157 4.162 4.320 -0.000 0.000 0.218 172 A C 2.339 179.785 177.584 -0.230 0.000 1.188 172 A CA 2.181 54.152 52.037 -0.110 0.000 0.631 172 A CB -1.147 17.849 19.000 -0.006 0.000 0.822 172 A HN 0.452 nan 8.150 nan 0.000 0.447 173 S N -0.924 114.528 115.700 -0.413 0.000 2.383 173 S HA -0.153 4.317 4.470 -0.000 0.000 0.229 173 S C 2.010 176.432 174.600 -0.297 0.000 1.030 173 S CA 1.432 59.381 58.200 -0.418 0.000 1.002 173 S CB -0.338 62.512 63.200 -0.585 0.000 0.829 173 S HN 0.721 nan 8.310 nan 0.000 0.467 174 E N 0.971 121.029 120.200 -0.237 0.000 2.077 174 E HA -0.021 4.328 4.350 -0.000 0.000 0.193 174 E C 2.009 178.493 176.600 -0.194 0.000 0.989 174 E CA 0.795 57.085 56.400 -0.183 0.000 0.800 174 E CB -0.528 29.103 29.700 -0.114 0.000 0.746 174 E HN 0.628 nan 8.360 nan 0.000 0.452 175 L N 0.167 121.281 121.223 -0.182 0.000 2.056 175 L HA -0.132 4.208 4.340 -0.000 0.000 0.207 175 L C 2.886 179.604 176.870 -0.254 0.000 1.078 175 L CA 2.081 56.799 54.840 -0.203 0.000 0.749 175 L CB -0.522 41.410 42.059 -0.213 0.000 0.901 175 L HN 0.300 nan 8.230 nan 0.000 0.433 176 R N 0.310 120.654 120.500 -0.260 0.000 2.120 176 R HA -0.138 4.201 4.340 -0.000 0.000 0.234 176 R C 2.000 178.022 176.300 -0.463 0.000 1.123 176 R CA 1.481 57.407 56.100 -0.290 0.000 0.975 176 R CB -0.831 29.335 30.300 -0.224 0.000 0.866 176 R HN 0.268 nan 8.270 nan 0.000 0.446 177 I N 1.114 121.354 120.570 -0.549 0.000 2.163 177 I HA -0.263 3.907 4.170 -0.000 0.000 0.240 177 I C 2.972 178.879 176.117 -0.350 0.000 1.081 177 I CA 1.674 62.600 61.300 -0.624 0.000 1.353 177 I CB -0.462 37.253 38.000 -0.476 0.000 1.054 177 I HN 0.348 nan 8.210 nan 0.000 0.407 178 Q N 1.057 120.703 119.800 -0.257 0.000 2.096 178 Q HA -0.225 4.115 4.340 -0.000 0.000 0.204 178 Q C 2.355 178.230 176.000 -0.208 0.000 0.982 178 Q CA 1.725 57.414 55.803 -0.191 0.000 0.850 178 Q CB -0.022 28.626 28.738 -0.151 0.000 0.901 178 Q HN 0.504 nan 8.270 nan 0.000 0.422 179 L N -0.138 120.940 121.223 -0.241 0.000 2.072 179 L HA -0.126 4.213 4.340 -0.000 0.000 0.205 179 L C 2.684 179.472 176.870 -0.137 0.000 1.079 179 L CA 0.715 55.421 54.840 -0.224 0.000 0.752 179 L CB -0.298 41.588 42.059 -0.289 0.000 0.906 179 L HN 0.127 nan 8.230 nan 0.000 0.436 180 R N -0.396 120.022 120.500 -0.135 0.000 2.152 180 R HA -0.118 4.222 4.340 -0.000 0.000 0.232 180 R C 2.384 178.662 176.300 -0.037 0.000 1.117 180 R CA 0.706 56.782 56.100 -0.040 0.000 0.981 180 R CB -0.594 29.708 30.300 0.004 0.000 0.870 180 R HN 0.142 nan 8.270 nan 0.000 0.451 181 R N 0.280 120.723 120.500 -0.095 0.000 2.237 181 R HA -0.033 4.306 4.340 -0.000 0.000 0.219 181 R C 1.394 177.627 176.300 -0.112 0.000 1.080 181 R CA 1.719 57.775 56.100 -0.074 0.000 0.995 181 R CB -0.468 29.783 30.300 -0.082 0.000 0.875 181 R HN 0.479 nan 8.270 nan 0.000 0.462 182 T N -1.445 112.984 114.554 -0.209 0.000 3.056 182 T HA 0.277 4.627 4.350 -0.000 0.000 0.241 182 T C 0.161 174.637 174.700 -0.374 0.000 1.006 182 T CA 0.095 61.981 62.100 -0.357 0.000 1.115 182 T CB 0.064 68.553 68.868 -0.631 0.000 0.939 182 T HN 0.380 nan 8.240 nan 0.000 0.462 183 H N 2.356 121.420 119.070 -0.009 0.000 2.551 183 H HA 0.464 5.019 4.556 -0.000 0.000 0.321 183 H C -0.170 175.175 175.328 0.029 0.000 1.028 183 H CA -0.559 55.504 56.048 0.023 0.000 1.215 183 H CB 0.738 30.526 29.762 0.044 0.000 1.414 183 H HN 0.336 nan 8.280 nan 0.000 0.480 184 Q N 0.986 120.874 119.800 0.146 0.000 2.394 184 Q HA 0.254 4.594 4.340 -0.000 0.000 0.248 184 Q C 1.032 177.090 176.000 0.098 0.000 0.992 184 Q CA -0.117 55.746 55.803 0.099 0.000 0.888 184 Q CB 1.315 30.098 28.738 0.074 0.000 1.257 184 Q HN 0.789 nan 8.270 nan 0.000 0.462 185 A N 2.605 125.472 122.820 0.078 0.000 1.883 185 A HA -0.275 4.045 4.320 -0.000 0.000 0.217 185 A C 1.968 179.578 177.584 0.044 0.000 1.186 185 A CA 2.307 54.382 52.037 0.063 0.000 0.624 185 A CB -1.553 17.481 19.000 0.056 0.000 0.822 185 A HN 1.010 nan 8.150 nan 0.000 0.444 186 D N -2.352 118.072 120.400 0.040 0.000 2.190 186 D HA -0.219 4.421 4.640 -0.000 0.000 0.200 186 D C 1.928 178.246 176.300 0.029 0.000 0.992 186 D CA 2.177 56.195 54.000 0.030 0.000 0.854 186 D CB -0.783 40.035 40.800 0.031 0.000 0.936 186 D HN 0.659 nan 8.370 nan 0.000 0.462 187 H N -2.370 116.726 119.070 0.042 0.000 2.406 187 H HA 0.440 4.995 4.556 -0.000 0.000 0.304 187 H C 0.432 175.771 175.328 0.018 0.000 1.042 187 H CA 0.946 57.019 56.048 0.041 0.000 1.360 187 H CB 0.731 30.535 29.762 0.069 0.000 1.448 187 H HN 0.294 nan 8.280 nan 0.000 0.553 188 V N 3.377 123.310 119.914 0.031 0.000 2.349 188 V HA 0.373 4.493 4.120 -0.000 0.000 0.284 188 V C -2.601 173.502 176.094 0.014 0.000 1.014 188 V CA -1.852 60.449 62.300 0.002 0.000 0.826 188 V CB 1.418 33.242 31.823 0.002 0.000 1.009 188 V HN 0.364 nan 8.190 nan 0.000 0.431 189 P HA 0.367 nan 4.420 nan 0.000 0.271 189 P C -0.666 176.640 177.300 0.009 0.000 1.216 189 P CA 0.101 63.187 63.100 -0.023 0.000 0.771 189 P CB 0.687 32.341 31.700 -0.077 0.000 0.864 190 I N 3.982 124.572 120.570 0.033 0.000 2.447 190 I HA 0.350 4.520 4.170 -0.000 0.000 0.287 190 I C -0.353 175.782 176.117 0.029 0.000 1.023 190 I CA -0.863 60.469 61.300 0.052 0.000 1.083 190 I CB 1.605 39.643 38.000 0.062 0.000 1.245 190 I HN 0.050 nan 8.210 nan 0.000 0.434 191 I N 6.706 127.276 120.570 0.001 0.000 2.354 191 I HA 0.307 4.477 4.170 -0.000 0.000 0.292 191 I C -0.308 175.819 176.117 0.017 0.000 0.989 191 I CA -0.856 60.434 61.300 -0.017 0.000 1.188 191 I CB 1.471 39.406 38.000 -0.109 0.000 1.342 191 I HN 0.357 nan 8.210 nan 0.000 0.457 192 L N 8.345 129.631 121.223 0.105 0.000 2.265 192 L HA 0.462 4.801 4.340 -0.000 0.000 0.288 192 L C -0.477 176.456 176.870 0.105 0.000 1.058 192 L CA -0.055 54.911 54.840 0.210 0.000 0.809 192 L CB 1.174 43.473 42.059 0.399 0.000 1.179 192 L HN 0.320 nan 8.230 nan 0.000 0.429 193 V N 4.725 124.633 119.914 -0.010 0.000 2.409 193 V HA 0.563 4.683 4.120 -0.000 0.000 0.291 193 V C 0.668 176.463 176.094 -0.498 0.000 1.020 193 V CA -0.522 61.612 62.300 -0.276 0.000 0.848 193 V CB 1.363 33.022 31.823 -0.273 0.000 0.990 193 V HN 0.887 nan 8.190 nan 0.000 0.430 194 G N 3.094 111.484 108.800 -0.682 0.000 2.546 194 G HA2 0.321 4.281 3.960 -0.000 0.000 0.320 194 G HA3 0.321 4.281 3.960 -0.000 0.000 0.320 194 G C -0.220 174.385 174.900 -0.492 0.000 0.984 194 G CA -0.248 44.289 45.100 -0.937 0.000 1.183 194 G HN 0.634 nan 8.290 nan 0.000 0.443 195 N N 1.288 119.746 118.700 -0.403 0.000 2.434 195 N HA 0.279 5.019 4.740 -0.000 0.000 0.266 195 N C 0.692 176.133 175.510 -0.115 0.000 1.223 195 N CA -0.470 52.458 53.050 -0.204 0.000 0.972 195 N CB 0.479 38.881 38.487 -0.141 0.000 1.207 195 N HN 0.481 nan 8.380 nan 0.000 0.525 196 K N -0.707 119.660 120.400 -0.055 0.000 3.192 196 K HA -0.191 4.129 4.320 -0.000 0.000 0.278 196 K C 0.397 176.995 176.600 -0.004 0.000 1.164 196 K CA 0.539 56.816 56.287 -0.015 0.000 0.816 196 K CB -1.932 30.568 32.500 0.000 0.000 1.256 196 K HN 0.542 nan 8.250 nan 0.000 0.497 197 A N 1.557 124.378 122.820 0.001 0.000 2.019 197 A HA -0.219 4.100 4.320 -0.000 0.000 0.219 197 A C 1.902 179.497 177.584 0.019 0.000 1.164 197 A CA 1.862 53.913 52.037 0.024 0.000 0.644 197 A CB -0.288 18.755 19.000 0.072 0.000 0.805 197 A HN 0.643 nan 8.150 nan 0.000 0.449 198 D N 0.294 120.704 120.400 0.016 0.000 2.263 198 D HA -0.131 4.509 4.640 -0.000 0.000 0.208 198 D C 0.884 177.184 176.300 -0.000 0.000 0.971 198 D CA 0.596 54.595 54.000 -0.001 0.000 0.867 198 D CB -0.443 40.357 40.800 0.001 0.000 0.929 198 D HN 0.477 nan 8.370 nan 0.000 0.492 199 L N 1.182 122.409 121.223 0.007 0.000 2.672 199 L HA 0.229 4.569 4.340 -0.000 0.000 0.238 199 L C 1.977 178.853 176.870 0.009 0.000 1.392 199 L CA -0.512 54.334 54.840 0.009 0.000 1.238 199 L CB -0.043 42.025 42.059 0.015 0.000 1.548 199 L HN -0.007 nan 8.230 nan 0.000 0.423 200 A N 0.786 123.608 122.820 0.003 0.000 1.902 200 A HA -0.180 4.139 4.320 -0.000 0.000 0.217 200 A C 2.368 179.955 177.584 0.005 0.000 1.181 200 A CA 1.295 53.334 52.037 0.003 0.000 0.623 200 A CB -0.229 18.769 19.000 -0.004 0.000 0.818 200 A HN 0.546 nan 8.150 nan 0.000 0.443 201 R N -1.386 119.116 120.500 0.004 0.000 2.237 201 R HA -0.059 4.281 4.340 -0.000 0.000 0.219 201 R C 1.198 177.503 176.300 0.008 0.000 1.080 201 R CA 1.104 57.207 56.100 0.005 0.000 0.995 201 R CB -0.439 29.863 30.300 0.004 0.000 0.875 201 R HN 0.588 nan 8.270 nan 0.000 0.462 202 C N -0.272 119.035 119.300 0.012 0.000 3.038 202 C HA 0.196 4.655 4.460 -0.000 0.000 0.279 202 C C 0.975 175.977 174.990 0.020 0.000 1.276 202 C CA -0.860 58.168 59.018 0.016 0.000 1.697 202 C CB -0.859 26.893 27.740 0.020 0.000 2.032 202 C HN 0.342 nan 8.230 nan 0.000 0.636 203 R N 2.162 122.672 120.500 0.017 0.000 2.502 203 R HA -0.029 4.311 4.340 -0.000 0.000 0.292 203 R C 0.651 176.959 176.300 0.013 0.000 0.998 203 R CA 1.003 57.114 56.100 0.019 0.000 1.056 203 R CB 0.255 30.564 30.300 0.013 0.000 0.939 203 R HN 0.544 nan 8.270 nan 0.000 0.411 204 E N 2.460 122.670 120.200 0.018 0.000 2.434 204 E HA 0.075 4.425 4.350 -0.000 0.000 0.207 204 E C -0.517 176.062 176.600 -0.035 0.000 0.929 204 E CA 0.099 56.503 56.400 0.006 0.000 1.001 204 E CB 1.067 30.784 29.700 0.029 0.000 1.016 204 E HN 0.320 nan 8.360 nan 0.000 0.502 205 V N 2.380 122.258 119.914 -0.058 0.000 2.448 205 V HA 0.179 4.298 4.120 -0.000 0.000 0.295 205 V C 0.228 176.240 176.094 -0.137 0.000 1.025 205 V CA -0.857 61.319 62.300 -0.207 0.000 0.859 205 V CB 1.528 33.087 31.823 -0.440 0.000 0.988 205 V HN 0.147 nan 8.190 nan 0.000 0.431 206 S N 3.731 119.336 115.700 -0.157 0.000 2.614 206 S HA 0.322 4.791 4.470 -0.000 0.000 0.265 206 S C 1.113 175.671 174.600 -0.068 0.000 1.303 206 S CA -0.472 57.679 58.200 -0.082 0.000 1.000 206 S CB 1.529 64.688 63.200 -0.069 0.000 0.935 206 S HN 0.377 nan 8.310 nan 0.000 0.551 207 V N 1.849 121.764 119.914 0.001 0.000 2.407 207 V HA -0.075 4.045 4.120 -0.000 0.000 0.248 207 V C 3.275 179.320 176.094 -0.081 0.000 1.055 207 V CA 2.469 64.800 62.300 0.051 0.000 1.049 207 V CB -2.099 29.789 31.823 0.109 0.000 0.662 207 V HN 1.025 nan 8.190 nan 0.000 0.455 208 E N 0.046 120.199 120.200 -0.078 0.000 2.110 208 E HA -0.315 4.035 4.350 -0.000 0.000 0.193 208 E C 1.980 178.490 176.600 -0.149 0.000 0.988 208 E CA 1.605 57.944 56.400 -0.102 0.000 0.804 208 E CB -0.619 29.045 29.700 -0.060 0.000 0.745 208 E HN 0.795 nan 8.360 nan 0.000 0.458 209 E N -0.546 119.557 120.200 -0.161 0.000 2.110 209 E HA -0.046 4.304 4.350 -0.000 0.000 0.193 209 E C 2.435 178.938 176.600 -0.163 0.000 0.988 209 E CA 0.730 57.032 56.400 -0.163 0.000 0.804 209 E CB -0.197 29.325 29.700 -0.296 0.000 0.745 209 E HN 0.538 nan 8.360 nan 0.000 0.458 210 G N 0.699 109.309 108.800 -0.316 0.000 2.394 210 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.214 210 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.214 210 G C 1.485 175.840 174.900 -0.909 0.000 1.176 210 G CA 0.289 45.152 45.100 -0.395 0.000 0.786 210 G HN 0.065 nan 8.290 nan 0.000 0.533 211 R N 0.449 120.275 120.500 -1.123 0.000 2.094 211 R HA -0.111 4.229 4.340 -0.000 0.000 0.239 211 R C 3.022 179.169 176.300 -0.255 0.000 1.137 211 R CA 1.508 57.214 56.100 -0.656 0.000 0.943 211 R CB -0.438 29.654 30.300 -0.346 0.000 0.850 211 R HN 0.353 nan 8.270 nan 0.000 0.433 212 A N 0.323 123.042 122.820 -0.169 0.000 1.902 212 A HA -0.216 4.104 4.320 -0.000 0.000 0.217 212 A C 2.421 180.001 177.584 -0.007 0.000 1.181 212 A CA 1.560 53.559 52.037 -0.063 0.000 0.623 212 A CB -1.061 17.915 19.000 -0.040 0.000 0.818 212 A HN 0.620 nan 8.150 nan 0.000 0.443 213 C N -0.598 118.717 119.300 0.026 0.000 2.413 213 C HA 0.053 4.513 4.460 -0.000 0.000 0.277 213 C C 3.087 178.146 174.990 0.115 0.000 1.265 213 C CA 1.352 60.427 59.018 0.095 0.000 1.752 213 C CB -1.328 26.508 27.740 0.161 0.000 1.998 213 C HN 0.656 nan 8.230 nan 0.000 0.489 214 A N -0.624 122.243 122.820 0.078 0.000 1.854 214 A HA -0.035 4.285 4.320 -0.000 0.000 0.214 214 A C 2.424 180.073 177.584 0.109 0.000 1.192 214 A CA 1.759 53.874 52.037 0.130 0.000 0.611 214 A CB -1.213 17.892 19.000 0.176 0.000 0.832 214 A HN 0.549 nan 8.150 nan 0.000 0.442 215 V N -0.571 119.373 119.914 0.051 0.000 2.626 215 V HA -0.128 3.992 4.120 -0.000 0.000 0.252 215 V C 2.282 178.378 176.094 0.004 0.000 1.067 215 V CA 1.994 64.311 62.300 0.029 0.000 1.081 215 V CB 0.126 31.949 31.823 -0.000 0.000 0.686 215 V HN 0.306 nan 8.190 nan 0.000 0.468 216 V N -0.972 118.936 119.914 -0.010 0.000 3.041 216 V HA 0.069 4.189 4.120 -0.000 0.000 0.260 216 V C 1.152 177.062 176.094 -0.306 0.000 1.105 216 V CA 1.313 63.533 62.300 -0.133 0.000 1.125 216 V CB -0.260 31.487 31.823 -0.126 0.000 0.730 216 V HN 0.604 nan 8.190 nan 0.000 0.479 217 F N 0.274 120.220 119.950 -0.007 0.000 2.850 217 F HA 0.383 4.910 4.527 -0.000 0.000 0.329 217 F C 0.596 176.399 175.800 0.005 0.000 1.182 217 F CA -1.015 56.981 58.000 -0.006 0.000 1.270 217 F CB 0.157 39.148 39.000 -0.015 0.000 0.979 217 F HN 0.104 nan 8.300 nan 0.000 0.506 218 D N 0.013 120.480 120.400 0.113 0.000 2.701 218 D HA -0.221 4.419 4.640 -0.000 0.000 0.235 218 D C -0.277 176.082 176.300 0.098 0.000 1.155 218 D CA 0.561 54.611 54.000 0.084 0.000 0.649 218 D CB -1.436 39.404 40.800 0.067 0.000 1.050 218 D HN 0.173 nan 8.370 nan 0.000 0.425 219 C N 0.420 119.789 119.300 0.114 0.000 2.399 219 C HA 0.496 4.956 4.460 -0.000 0.000 0.348 219 C C 0.825 175.878 174.990 0.105 0.000 1.183 219 C CA -1.021 58.061 59.018 0.106 0.000 2.023 219 C CB 2.130 29.946 27.740 0.126 0.000 2.361 219 C HN 0.057 nan 8.230 nan 0.000 0.521 220 K N 0.727 121.182 120.400 0.091 0.000 2.090 220 K HA 0.645 4.965 4.320 -0.000 0.000 0.249 220 K C -0.997 175.712 176.600 0.182 0.000 0.995 220 K CA -0.233 56.116 56.287 0.102 0.000 0.914 220 K CB 1.093 33.614 32.500 0.035 0.000 1.057 220 K HN 0.664 nan 8.250 nan 0.000 0.462 221 F N 1.121 121.074 119.950 0.006 0.000 2.578 221 F HA 0.611 5.138 4.527 -0.000 0.000 0.311 221 F C -1.201 174.586 175.800 -0.022 0.000 1.094 221 F CA -1.009 57.000 58.000 0.015 0.000 0.923 221 F CB 1.216 40.247 39.000 0.053 0.000 1.230 221 F HN 0.438 nan 8.300 nan 0.000 0.450 222 I N 3.950 123.941 120.570 -0.964 0.000 2.918 222 I HA 0.359 4.528 4.170 -0.000 0.000 0.301 222 I C -1.654 173.854 176.117 -1.015 0.000 1.312 222 I CA -0.466 60.337 61.300 -0.828 0.000 1.007 222 I CB 2.370 40.115 38.000 -0.426 0.000 1.281 222 I HN 0.649 nan 8.210 nan 0.000 0.440 223 E N 4.050 123.861 120.200 -0.648 0.000 2.166 223 E HA 0.468 4.818 4.350 -0.000 0.000 0.275 223 E C -0.992 175.411 176.600 -0.328 0.000 0.941 223 E CA -0.542 55.610 56.400 -0.413 0.000 0.784 223 E CB 2.086 31.687 29.700 -0.164 0.000 1.115 223 E HN 0.642 nan 8.360 nan 0.000 0.399 224 T N -1.007 113.380 114.554 -0.278 0.000 2.888 224 T HA 0.597 4.947 4.350 -0.000 0.000 0.288 224 T C -0.423 174.231 174.700 -0.077 0.000 1.063 224 T CA -0.938 61.011 62.100 -0.253 0.000 1.010 224 T CB 1.828 70.545 68.868 -0.252 0.000 1.214 224 T HN 0.231 nan 8.240 nan 0.000 0.533 225 S N -0.764 114.928 115.700 -0.014 0.000 2.736 225 S HA 0.598 5.067 4.470 -0.000 0.000 0.285 225 S C 0.865 175.478 174.600 0.020 0.000 1.163 225 S CA -0.180 58.039 58.200 0.032 0.000 1.025 225 S CB 0.852 64.112 63.200 0.100 0.000 1.030 225 S HN 1.152 nan 8.310 nan 0.000 0.486 226 A N 3.419 126.242 122.820 0.005 0.000 2.014 226 A HA 0.053 4.373 4.320 -0.000 0.000 0.218 226 A C 2.023 179.617 177.584 0.018 0.000 1.163 226 A CA 1.848 53.893 52.037 0.012 0.000 0.652 226 A CB -1.039 17.966 19.000 0.009 0.000 0.808 226 A HN 1.003 nan 8.150 nan 0.000 0.449 227 T N -1.892 112.673 114.554 0.018 0.000 2.942 227 T HA 0.109 4.458 4.350 -0.000 0.000 0.265 227 T C 1.554 176.266 174.700 0.020 0.000 1.062 227 T CA 0.906 63.015 62.100 0.016 0.000 1.139 227 T CB -0.245 68.630 68.868 0.013 0.000 0.883 227 T HN 0.255 nan 8.240 nan 0.000 0.468 228 L N 0.474 121.715 121.223 0.031 0.000 2.592 228 L HA 0.219 4.559 4.340 -0.000 0.000 0.227 228 L C 0.486 177.389 176.870 0.056 0.000 1.127 228 L CA 0.223 55.085 54.840 0.036 0.000 0.884 228 L CB -0.670 41.409 42.059 0.032 0.000 1.065 228 L HN 0.405 nan 8.230 nan 0.000 0.457 229 Q N 0.555 120.388 119.800 0.055 0.000 2.452 229 Q HA -0.252 4.088 4.340 -0.000 0.000 0.318 229 Q C 0.163 176.217 176.000 0.090 0.000 1.386 229 Q CA 0.599 56.434 55.803 0.054 0.000 0.872 229 Q CB -1.877 26.883 28.738 0.037 0.000 1.151 229 Q HN 0.557 nan 8.270 nan 0.000 0.417 230 H N 0.717 119.777 119.070 -0.016 0.000 2.511 230 H HA 0.203 4.759 4.556 -0.000 0.000 0.328 230 H C 0.509 175.813 175.328 -0.041 0.000 1.044 230 H CA -0.394 55.639 56.048 -0.025 0.000 1.212 230 H CB 0.766 30.510 29.762 -0.030 0.000 1.428 230 H HN 0.324 nan 8.280 nan 0.000 0.483 231 N N 3.187 121.656 118.700 -0.385 0.000 2.828 231 N HA -0.198 4.541 4.740 -0.000 0.000 0.248 231 N C 1.153 176.526 175.510 -0.229 0.000 1.044 231 N CA 1.163 53.976 53.050 -0.394 0.000 0.851 231 N CB -1.309 36.782 38.487 -0.660 0.000 1.136 231 N HN 0.404 nan 8.380 nan 0.000 0.572 232 V N -0.125 119.722 119.914 -0.111 0.000 2.283 232 V HA -0.099 4.021 4.120 -0.000 0.000 0.243 232 V C 2.475 178.634 176.094 0.109 0.000 1.039 232 V CA 2.202 64.497 62.300 -0.008 0.000 1.016 232 V CB -0.777 31.097 31.823 0.085 0.000 0.650 232 V HN 0.488 nan 8.190 nan 0.000 0.449 233 A N 0.147 123.030 122.820 0.106 0.000 1.917 233 A HA -0.287 4.033 4.320 -0.000 0.000 0.219 233 A C 2.098 179.734 177.584 0.088 0.000 1.182 233 A CA 2.267 54.387 52.037 0.138 0.000 0.633 233 A CB -0.589 18.456 19.000 0.075 0.000 0.819 233 A HN 0.567 nan 8.150 nan 0.000 0.448 234 E N -0.644 119.553 120.200 -0.006 0.000 2.110 234 E HA -0.151 4.199 4.350 -0.000 0.000 0.193 234 E C 1.854 178.390 176.600 -0.107 0.000 0.988 234 E CA 1.075 57.444 56.400 -0.052 0.000 0.804 234 E CB -0.343 29.302 29.700 -0.092 0.000 0.745 234 E HN 0.564 nan 8.360 nan 0.000 0.458 235 L N -0.323 120.783 121.223 -0.194 0.000 1.976 235 L HA -0.137 4.202 4.340 -0.000 0.000 0.209 235 L C 1.757 178.404 176.870 -0.372 0.000 1.071 235 L CA 1.828 56.446 54.840 -0.369 0.000 0.746 235 L CB -0.584 41.120 42.059 -0.593 0.000 0.890 235 L HN 0.068 nan 8.230 nan 0.000 0.432 236 F N 0.125 120.044 119.950 -0.052 0.000 2.259 236 F HA -0.045 4.481 4.527 -0.000 0.000 0.298 236 F C 2.452 178.250 175.800 -0.004 0.000 1.088 236 F CA 1.186 59.165 58.000 -0.035 0.000 1.358 236 F CB -0.597 38.433 39.000 0.049 0.000 1.040 236 F HN 0.194 nan 8.300 nan 0.000 0.505 237 E N 0.036 120.330 120.200 0.157 0.000 2.110 237 E HA -0.132 4.218 4.350 -0.000 0.000 0.193 237 E C 2.606 179.221 176.600 0.024 0.000 0.988 237 E CA 0.970 57.423 56.400 0.088 0.000 0.804 237 E CB -0.534 29.204 29.700 0.063 0.000 0.745 237 E HN 0.449 nan 8.360 nan 0.000 0.458 238 G N 0.679 109.465 108.800 -0.024 0.000 2.402 238 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.216 238 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.216 238 G C 1.724 176.584 174.900 -0.067 0.000 1.162 238 G CA 0.638 45.705 45.100 -0.055 0.000 0.777 238 G HN 0.115 nan 8.290 nan 0.000 0.539 239 V N 0.670 120.533 119.914 -0.085 0.000 2.287 239 V HA -0.214 3.906 4.120 -0.000 0.000 0.248 239 V C 3.036 179.074 176.094 -0.095 0.000 1.053 239 V CA 1.645 63.886 62.300 -0.098 0.000 1.027 239 V CB -0.617 31.151 31.823 -0.092 0.000 0.646 239 V HN 0.244 nan 8.190 nan 0.000 0.447 240 V N -0.208 119.688 119.914 -0.031 0.000 2.252 240 V HA -0.338 3.781 4.120 -0.000 0.000 0.249 240 V C 2.615 178.675 176.094 -0.056 0.000 1.056 240 V CA 2.424 64.709 62.300 -0.026 0.000 1.022 240 V CB -0.790 31.068 31.823 0.058 0.000 0.641 240 V HN 0.481 nan 8.190 nan 0.000 0.445 241 R N -0.617 119.862 120.500 -0.034 0.000 2.083 241 R HA -0.181 4.159 4.340 -0.000 0.000 0.237 241 R C 2.443 178.709 176.300 -0.055 0.000 1.137 241 R CA 1.502 57.583 56.100 -0.030 0.000 0.951 241 R CB -0.360 29.929 30.300 -0.018 0.000 0.851 241 R HN 0.536 nan 8.270 nan 0.000 0.434 242 Q N 0.547 120.302 119.800 -0.076 0.000 2.124 242 Q HA -0.106 4.234 4.340 -0.000 0.000 0.202 242 Q C 2.278 178.202 176.000 -0.127 0.000 0.977 242 Q CA 1.216 56.969 55.803 -0.083 0.000 0.850 242 Q CB -0.148 28.541 28.738 -0.081 0.000 0.901 242 Q HN 0.401 nan 8.270 nan 0.000 0.429 243 L N -0.075 121.018 121.223 -0.218 0.000 2.093 243 L HA -0.143 4.197 4.340 -0.000 0.000 0.208 243 L C 2.532 179.265 176.870 -0.228 0.000 1.085 243 L CA 1.015 55.633 54.840 -0.371 0.000 0.755 243 L CB -0.222 41.341 42.059 -0.827 0.000 0.904 243 L HN 0.119 nan 8.230 nan 0.000 0.435 244 R N -0.255 120.173 120.500 -0.120 0.000 2.115 244 R HA -0.066 4.273 4.340 -0.000 0.000 0.226 244 R C 2.210 178.507 176.300 -0.006 0.000 1.100 244 R CA 0.970 57.064 56.100 -0.011 0.000 0.980 244 R CB -0.190 30.122 30.300 0.019 0.000 0.875 244 R HN 0.302 nan 8.270 nan 0.000 0.445 245 L N -0.058 121.150 121.223 -0.024 0.000 2.156 245 L HA -0.048 4.292 4.340 -0.000 0.000 0.208 245 L C 2.143 179.007 176.870 -0.010 0.000 1.095 245 L CA 0.976 55.809 54.840 -0.011 0.000 0.770 245 L CB -0.305 41.746 42.059 -0.014 0.000 0.914 245 L HN 0.162 nan 8.230 nan 0.000 0.439 246 R N 1.234 121.718 120.500 -0.028 0.000 4.609 246 R HA 0.601 4.941 4.340 -0.000 0.000 0.235 246 R C 0.393 176.694 176.300 0.002 0.000 1.836 246 R CA 0.701 56.790 56.100 -0.019 0.000 1.564 246 R CB -1.354 28.921 30.300 -0.043 0.000 1.382 246 R HN 0.404 nan 8.270 nan 0.000 0.776 247 R N 0.000 120.512 120.500 0.020 0.000 2.786 247 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 247 R CA 0.000 56.127 56.100 0.044 0.000 0.921 247 R CB 0.000 30.345 30.300 0.075 0.000 0.687 247 R HN 0.000 nan 8.270 nan 0.000 0.535