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 1ha7_1_G DATA FIRST_RESID 1 DATA SEQUENCE MKTPLTEAVS IADSQGRFLS STEIQVAFGR FRQAKAGLEA AKALTSKADS DATA SEQUENCE LISGAAQAVY NKFPYTTQMQ GPNYAADQRG KDKCARDIGY YLRMVTYCLI DATA SEQUENCE AGGTGPMDEY LIAGIDEINR TFELSPSWYI EALKYIKANH GLSXXXXXXX DATA SEQUENCE XXXXXGDAAT EANSYLDYAI NALS 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.237 176.300 -0.105 0.000 1.140 1 M CA 0.000 55.220 55.300 -0.133 0.000 0.988 1 M CB 0.000 32.524 32.600 -0.126 0.000 1.302 2 K N 2.809 123.148 120.400 -0.102 0.000 2.307 2 K HA 0.443 4.763 4.320 -0.000 0.000 0.285 2 K C -0.744 175.803 176.600 -0.090 0.000 1.073 2 K CA 0.783 57.019 56.287 -0.085 0.000 0.996 2 K CB 0.133 32.587 32.500 -0.076 0.000 0.994 2 K HN 0.671 nan 8.250 nan 0.000 0.452 3 T N 1.380 115.886 114.554 -0.080 0.000 2.883 3 T HA 0.309 4.659 4.350 -0.000 0.000 0.301 3 T C -2.321 172.332 174.700 -0.079 0.000 1.158 3 T CA -1.865 60.188 62.100 -0.079 0.000 1.007 3 T CB 1.743 70.561 68.868 -0.083 0.000 1.186 3 T HN 0.144 nan 8.240 nan 0.000 0.499 4 P HA -0.078 nan 4.420 nan 0.000 0.216 4 P C 1.728 178.961 177.300 -0.111 0.000 1.157 4 P CA 1.099 64.138 63.100 -0.101 0.000 0.880 4 P CB -0.034 31.588 31.700 -0.131 0.000 0.791 5 L N -1.207 119.937 121.223 -0.132 0.000 1.994 5 L HA -0.156 4.184 4.340 -0.000 0.000 0.208 5 L C 2.644 179.470 176.870 -0.074 0.000 1.071 5 L CA 2.426 57.198 54.840 -0.112 0.000 0.745 5 L CB -1.995 39.998 42.059 -0.110 0.000 0.892 5 L HN 0.156 nan 8.230 nan 0.000 0.431 6 T N -3.341 111.172 114.554 -0.067 0.000 2.867 6 T HA -0.125 4.225 4.350 -0.000 0.000 0.268 6 T C 1.667 176.335 174.700 -0.054 0.000 1.057 6 T CA 0.818 62.884 62.100 -0.056 0.000 1.136 6 T CB -0.157 68.677 68.868 -0.057 0.000 0.874 6 T HN 0.264 nan 8.240 nan 0.000 0.466 7 E N 1.374 121.539 120.200 -0.058 0.000 2.107 7 E HA 0.044 4.394 4.350 -0.000 0.000 0.191 7 E C 2.628 179.200 176.600 -0.046 0.000 0.982 7 E CA 1.106 57.476 56.400 -0.050 0.000 0.809 7 E CB -0.422 29.248 29.700 -0.050 0.000 0.756 7 E HN 0.717 nan 8.360 nan 0.000 0.459 8 A N 1.102 123.891 122.820 -0.052 0.000 1.902 8 A HA -0.119 4.201 4.320 -0.000 0.000 0.217 8 A C 2.565 180.125 177.584 -0.041 0.000 1.181 8 A CA 1.178 53.187 52.037 -0.047 0.000 0.623 8 A CB -0.571 18.394 19.000 -0.058 0.000 0.818 8 A HN 0.107 nan 8.150 nan 0.000 0.443 9 V N -0.151 119.737 119.914 -0.043 0.000 2.307 9 V HA -0.198 3.922 4.120 -0.000 0.000 0.245 9 V C 2.762 178.830 176.094 -0.043 0.000 1.045 9 V CA 2.263 64.537 62.300 -0.042 0.000 1.024 9 V CB -0.828 30.970 31.823 -0.041 0.000 0.651 9 V HN 0.550 nan 8.190 nan 0.000 0.449 10 S N 0.194 115.869 115.700 -0.042 0.000 2.383 10 S HA -0.149 4.321 4.470 -0.000 0.000 0.229 10 S C 1.828 176.407 174.600 -0.035 0.000 1.030 10 S CA 1.764 59.940 58.200 -0.039 0.000 1.002 10 S CB -0.381 62.796 63.200 -0.038 0.000 0.829 10 S HN 0.538 nan 8.310 nan 0.000 0.467 11 I N 1.881 122.431 120.570 -0.032 0.000 2.163 11 I HA -0.174 3.996 4.170 -0.000 0.000 0.240 11 I C 2.757 178.858 176.117 -0.027 0.000 1.081 11 I CA 1.172 62.457 61.300 -0.026 0.000 1.353 11 I CB -0.690 37.297 38.000 -0.022 0.000 1.054 11 I HN 0.239 nan 8.210 nan 0.000 0.407 12 A N 0.539 123.342 122.820 -0.029 0.000 1.892 12 A HA -0.329 3.991 4.320 -0.000 0.000 0.218 12 A C 2.066 179.621 177.584 -0.048 0.000 1.188 12 A CA 2.537 54.555 52.037 -0.031 0.000 0.631 12 A CB -0.861 18.120 19.000 -0.031 0.000 0.822 12 A HN 0.479 nan 8.150 nan 0.000 0.447 13 D N -0.146 120.220 120.400 -0.057 0.000 2.144 13 D HA -0.137 4.503 4.640 -0.000 0.000 0.199 13 D C 2.291 178.560 176.300 -0.051 0.000 0.984 13 D CA 1.883 55.843 54.000 -0.067 0.000 0.834 13 D CB -0.154 40.608 40.800 -0.063 0.000 0.955 13 D HN 0.492 nan 8.370 nan 0.000 0.465 14 S N -0.899 114.778 115.700 -0.039 0.000 2.474 14 S HA -0.135 4.335 4.470 -0.000 0.000 0.235 14 S C 1.616 176.201 174.600 -0.026 0.000 0.997 14 S CA 0.680 58.861 58.200 -0.030 0.000 0.949 14 S CB -0.318 62.867 63.200 -0.025 0.000 0.766 14 S HN 0.373 nan 8.310 nan 0.000 0.517 15 Q N 0.342 120.126 119.800 -0.027 0.000 2.282 15 Q HA 0.363 4.703 4.340 -0.000 0.000 0.206 15 Q C 1.067 177.055 176.000 -0.022 0.000 0.878 15 Q CA 0.128 55.920 55.803 -0.018 0.000 0.944 15 Q CB 0.381 29.113 28.738 -0.010 0.000 1.100 15 Q HN 0.683 nan 8.270 nan 0.000 0.509 16 G N 2.677 111.453 108.800 -0.041 0.000 2.249 16 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.273 16 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.273 16 G C -0.140 174.726 174.900 -0.057 0.000 1.036 16 G CA 0.689 45.755 45.100 -0.056 0.000 0.824 16 G HN 0.394 nan 8.290 nan 0.000 0.504 17 R N -1.685 118.784 120.500 -0.051 0.000 2.854 17 R HA 0.792 5.132 4.340 -0.000 0.000 0.271 17 R C -0.214 176.068 176.300 -0.029 0.000 0.994 17 R CA -1.253 54.848 56.100 0.002 0.000 0.945 17 R CB 1.148 31.482 30.300 0.056 0.000 1.194 17 R HN -0.026 nan 8.270 nan 0.000 0.476 18 F N 0.949 120.892 119.950 -0.011 0.000 2.485 18 F HA 0.173 4.700 4.527 -0.000 0.000 0.327 18 F C 0.964 176.754 175.800 -0.016 0.000 1.203 18 F CA -0.217 57.776 58.000 -0.013 0.000 1.295 18 F CB 0.405 39.399 39.000 -0.011 0.000 1.191 18 F HN 0.193 nan 8.300 nan 0.000 0.588 19 L N 1.573 122.906 121.223 0.184 0.000 2.439 19 L HA 0.251 4.591 4.340 -0.000 0.000 0.269 19 L C 0.375 177.294 176.870 0.083 0.000 1.179 19 L CA -0.104 54.788 54.840 0.086 0.000 0.828 19 L CB 0.563 42.652 42.059 0.051 0.000 1.106 19 L HN 0.788 nan 8.230 nan 0.000 0.467 20 S N -0.683 115.041 115.700 0.039 0.000 2.874 20 S HA 0.294 4.764 4.470 -0.000 0.000 0.318 20 S C 0.908 175.509 174.600 0.001 0.000 1.109 20 S CA -0.054 58.161 58.200 0.025 0.000 0.878 20 S CB 1.212 64.430 63.200 0.029 0.000 1.307 20 S HN 0.630 nan 8.310 nan 0.000 0.592 21 S N 0.286 115.990 115.700 0.006 0.000 2.400 21 S HA -0.132 4.338 4.470 -0.000 0.000 0.232 21 S C 1.635 176.236 174.600 0.001 0.000 1.025 21 S CA 1.851 60.054 58.200 0.006 0.000 0.993 21 S CB -1.604 61.614 63.200 0.030 0.000 0.808 21 S HN 0.737 nan 8.310 nan 0.000 0.478 22 T N 2.432 116.988 114.554 0.004 0.000 2.674 22 T HA -0.068 4.282 4.350 -0.000 0.000 0.265 22 T C 1.726 176.415 174.700 -0.019 0.000 1.039 22 T CA 1.892 63.993 62.100 0.002 0.000 1.150 22 T CB -0.514 68.356 68.868 0.004 0.000 0.864 22 T HN 0.533 nan 8.240 nan 0.000 0.427 23 E N 0.692 120.874 120.200 -0.030 0.000 2.153 23 E HA 0.029 4.379 4.350 -0.000 0.000 0.194 23 E C 2.038 178.580 176.600 -0.097 0.000 0.988 23 E CA 0.562 56.932 56.400 -0.051 0.000 0.811 23 E CB -0.380 29.298 29.700 -0.037 0.000 0.746 23 E HN 0.498 nan 8.360 nan 0.000 0.466 24 I N 0.597 121.090 120.570 -0.128 0.000 2.315 24 I HA -0.293 3.876 4.170 -0.000 0.000 0.248 24 I C 2.132 178.016 176.117 -0.387 0.000 1.117 24 I CA 1.160 62.289 61.300 -0.286 0.000 1.404 24 I CB -0.170 37.658 38.000 -0.287 0.000 1.071 24 I HN 0.133 nan 8.210 nan 0.000 0.419 25 Q N -0.076 119.649 119.800 -0.126 0.000 2.167 25 Q HA -0.133 4.207 4.340 -0.000 0.000 0.202 25 Q C 2.370 178.400 176.000 0.050 0.000 0.970 25 Q CA 1.146 56.998 55.803 0.082 0.000 0.855 25 Q CB -0.005 28.812 28.738 0.131 0.000 0.911 25 Q HN 0.374 nan 8.270 nan 0.000 0.438 26 V N 0.764 120.659 119.914 -0.032 0.000 2.407 26 V HA -0.266 3.853 4.120 -0.000 0.000 0.248 26 V C 2.183 178.218 176.094 -0.099 0.000 1.055 26 V CA 1.820 64.091 62.300 -0.048 0.000 1.049 26 V CB -0.803 30.981 31.823 -0.065 0.000 0.662 26 V HN 0.391 nan 8.190 nan 0.000 0.455 27 A N -0.532 122.196 122.820 -0.152 0.000 1.897 27 A HA -0.121 4.199 4.320 -0.000 0.000 0.215 27 A C 2.012 179.566 177.584 -0.050 0.000 1.181 27 A CA 1.371 53.265 52.037 -0.238 0.000 0.620 27 A CB -0.620 18.300 19.000 -0.132 0.000 0.821 27 A HN 0.420 nan 8.150 nan 0.000 0.443 28 F N 0.662 120.651 119.950 0.065 0.000 2.126 28 F HA -0.093 4.434 4.527 -0.000 0.000 0.299 28 F C 2.637 178.469 175.800 0.052 0.000 1.096 28 F CA 0.761 58.829 58.000 0.114 0.000 1.255 28 F CB -1.272 37.775 39.000 0.078 0.000 0.997 28 F HN 0.265 nan 8.300 nan 0.000 0.479 29 G N -0.846 108.069 108.800 0.191 0.000 2.418 29 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.217 29 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.217 29 G C 1.780 176.692 174.900 0.020 0.000 1.158 29 G CA 0.954 46.104 45.100 0.085 0.000 0.771 29 G HN 0.225 nan 8.290 nan 0.000 0.545 30 R N 0.173 120.619 120.500 -0.091 0.000 2.070 30 R HA -0.016 4.324 4.340 -0.000 0.000 0.233 30 R C 2.178 178.388 176.300 -0.150 0.000 1.137 30 R CA 1.449 57.421 56.100 -0.212 0.000 0.945 30 R CB -0.940 29.076 30.300 -0.474 0.000 0.845 30 R HN 0.314 nan 8.270 nan 0.000 0.430 31 F N 0.649 120.647 119.950 0.080 0.000 2.365 31 F HA 0.100 4.627 4.527 -0.000 0.000 0.300 31 F C 2.453 178.295 175.800 0.070 0.000 1.090 31 F CA 1.022 59.069 58.000 0.078 0.000 1.408 31 F CB -0.493 38.569 39.000 0.104 0.000 1.060 31 F HN 0.085 nan 8.300 nan 0.000 0.534 32 R N 0.323 120.955 120.500 0.219 0.000 2.073 32 R HA -0.162 4.178 4.340 -0.000 0.000 0.229 32 R C 2.090 178.446 176.300 0.092 0.000 1.120 32 R CA 1.284 57.463 56.100 0.133 0.000 0.967 32 R CB -0.270 30.086 30.300 0.093 0.000 0.862 32 R HN 0.200 nan 8.270 nan 0.000 0.436 33 Q N 0.249 120.093 119.800 0.073 0.000 2.297 33 Q HA 0.052 4.392 4.340 -0.000 0.000 0.204 33 Q C 1.642 177.680 176.000 0.064 0.000 0.962 33 Q CA 1.319 57.153 55.803 0.051 0.000 0.879 33 Q CB -0.088 28.667 28.738 0.029 0.000 0.947 33 Q HN 0.402 nan 8.270 nan 0.000 0.462 34 A N 0.887 123.762 122.820 0.092 0.000 1.948 34 A HA -0.318 4.002 4.320 -0.000 0.000 0.220 34 A C 1.822 179.457 177.584 0.085 0.000 1.177 34 A CA 1.988 54.088 52.037 0.105 0.000 0.636 34 A CB -0.492 18.613 19.000 0.175 0.000 0.815 34 A HN 0.503 nan 8.150 nan 0.000 0.449 35 K N -0.018 120.429 120.400 0.077 0.000 2.020 35 K HA -0.135 4.185 4.320 -0.000 0.000 0.212 35 K C 2.326 178.953 176.600 0.046 0.000 1.050 35 K CA 1.485 57.806 56.287 0.057 0.000 0.929 35 K CB -0.552 31.976 32.500 0.047 0.000 0.714 35 K HN 0.413 nan 8.250 nan 0.000 0.443 36 A N 1.617 124.461 122.820 0.041 0.000 1.865 36 A HA -0.110 4.209 4.320 -0.000 0.000 0.217 36 A C 2.592 180.199 177.584 0.038 0.000 1.191 36 A CA 2.033 54.088 52.037 0.031 0.000 0.623 36 A CB -1.544 17.470 19.000 0.023 0.000 0.826 36 A HN 0.463 nan 8.150 nan 0.000 0.444 37 G N -0.323 108.511 108.800 0.058 0.000 2.440 37 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.218 37 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.218 37 G C 1.571 176.508 174.900 0.062 0.000 1.154 37 G CA 1.100 46.246 45.100 0.076 0.000 0.767 37 G HN 0.434 nan 8.290 nan 0.000 0.552 38 L N 0.026 121.284 121.223 0.058 0.000 2.056 38 L HA -0.013 4.327 4.340 -0.000 0.000 0.207 38 L C 2.770 179.665 176.870 0.042 0.000 1.078 38 L CA 1.490 56.362 54.840 0.053 0.000 0.749 38 L CB -0.420 41.673 42.059 0.056 0.000 0.901 38 L HN 0.355 nan 8.230 nan 0.000 0.433 39 E N 0.713 120.934 120.200 0.035 0.000 2.051 39 E HA -0.248 4.102 4.350 -0.000 0.000 0.192 39 E C 2.213 178.823 176.600 0.017 0.000 0.991 39 E CA 1.270 57.685 56.400 0.025 0.000 0.799 39 E CB 0.016 29.728 29.700 0.021 0.000 0.748 39 E HN 0.428 nan 8.360 nan 0.000 0.449 40 A N 1.366 124.192 122.820 0.011 0.000 1.902 40 A HA -0.117 4.203 4.320 -0.000 0.000 0.217 40 A C 2.422 180.008 177.584 0.003 0.000 1.181 40 A CA 2.000 54.029 52.037 -0.013 0.000 0.623 40 A CB -0.828 18.158 19.000 -0.023 0.000 0.818 40 A HN 0.437 nan 8.150 nan 0.000 0.443 41 A N -0.345 122.491 122.820 0.027 0.000 1.877 41 A HA -0.165 4.155 4.320 -0.000 0.000 0.216 41 A C 2.145 179.748 177.584 0.032 0.000 1.186 41 A CA 2.027 54.084 52.037 0.034 0.000 0.620 41 A CB -0.478 18.552 19.000 0.050 0.000 0.822 41 A HN 0.543 nan 8.150 nan 0.000 0.443 42 K N -0.411 120.009 120.400 0.033 0.000 2.097 42 K HA -0.080 4.240 4.320 -0.000 0.000 0.206 42 K C 2.116 178.734 176.600 0.029 0.000 1.049 42 K CA 1.194 57.500 56.287 0.033 0.000 0.933 42 K CB -0.294 32.225 32.500 0.032 0.000 0.717 42 K HN 0.389 nan 8.250 nan 0.000 0.442 43 A N 1.102 123.938 122.820 0.025 0.000 1.873 43 A HA -0.098 4.222 4.320 -0.000 0.000 0.215 43 A C 2.083 179.689 177.584 0.036 0.000 1.186 43 A CA 1.168 53.222 52.037 0.028 0.000 0.616 43 A CB -0.633 18.380 19.000 0.022 0.000 0.823 43 A HN 0.290 nan 8.150 nan 0.000 0.442 44 L N -0.532 120.711 121.223 0.032 0.000 2.042 44 L HA -0.198 4.142 4.340 -0.000 0.000 0.210 44 L C 2.814 179.710 176.870 0.044 0.000 1.076 44 L CA 1.813 56.681 54.840 0.047 0.000 0.749 44 L CB -0.990 41.093 42.059 0.040 0.000 0.893 44 L HN 0.362 nan 8.230 nan 0.000 0.432 45 T N -0.662 113.912 114.554 0.033 0.000 2.652 45 T HA -0.203 4.147 4.350 -0.000 0.000 0.267 45 T C 2.091 176.811 174.700 0.033 0.000 1.039 45 T CA 1.844 63.961 62.100 0.030 0.000 1.153 45 T CB -0.307 68.578 68.868 0.029 0.000 0.863 45 T HN 0.570 nan 8.240 nan 0.000 0.428 46 S N 0.933 116.653 115.700 0.034 0.000 2.423 46 S HA -0.014 4.456 4.470 -0.000 0.000 0.231 46 S C 1.700 176.322 174.600 0.037 0.000 1.014 46 S CA 0.960 59.180 58.200 0.033 0.000 0.965 46 S CB -0.254 62.965 63.200 0.031 0.000 0.785 46 S HN 0.433 nan 8.310 nan 0.000 0.495 47 K N 0.573 121.000 120.400 0.045 0.000 2.397 47 K HA 0.475 4.795 4.320 -0.000 0.000 0.202 47 K C 1.744 178.381 176.600 0.061 0.000 1.022 47 K CA 0.369 56.688 56.287 0.054 0.000 1.141 47 K CB -0.252 32.286 32.500 0.065 0.000 0.857 47 K HN 0.396 nan 8.250 nan 0.000 0.514 48 A N 1.469 124.320 122.820 0.051 0.000 1.917 48 A HA -0.224 4.096 4.320 -0.000 0.000 0.219 48 A C 1.498 179.109 177.584 0.045 0.000 1.182 48 A CA 1.951 54.017 52.037 0.049 0.000 0.633 48 A CB -0.333 18.688 19.000 0.036 0.000 0.819 48 A HN 0.389 nan 8.150 nan 0.000 0.448 49 D N 0.180 120.601 120.400 0.035 0.000 2.087 49 D HA -0.158 4.482 4.640 -0.000 0.000 0.192 49 D C 2.537 178.855 176.300 0.029 0.000 0.993 49 D CA 2.173 56.188 54.000 0.025 0.000 0.828 49 D CB -0.603 40.209 40.800 0.020 0.000 0.968 49 D HN 0.603 nan 8.370 nan 0.000 0.448 50 S N 0.597 116.324 115.700 0.045 0.000 2.382 50 S HA -0.097 4.373 4.470 -0.000 0.000 0.228 50 S C 2.367 177.027 174.600 0.101 0.000 1.027 50 S CA 0.565 58.802 58.200 0.061 0.000 0.991 50 S CB -0.734 62.509 63.200 0.072 0.000 0.823 50 S HN 0.212 nan 8.310 nan 0.000 0.469 51 L N 0.617 121.916 121.223 0.127 0.000 2.056 51 L HA -0.001 4.339 4.340 -0.000 0.000 0.207 51 L C 2.650 179.582 176.870 0.104 0.000 1.078 51 L CA 1.270 56.235 54.840 0.207 0.000 0.749 51 L CB -0.542 41.622 42.059 0.174 0.000 0.901 51 L HN 0.314 nan 8.230 nan 0.000 0.433 52 I N -0.447 120.146 120.570 0.038 0.000 2.133 52 I HA -0.292 3.878 4.170 -0.000 0.000 0.238 52 I C 2.832 178.889 176.117 -0.100 0.000 1.074 52 I CA 1.672 62.960 61.300 -0.020 0.000 1.342 52 I CB -0.346 37.650 38.000 -0.008 0.000 1.053 52 I HN 0.339 nan 8.210 nan 0.000 0.404 53 S N 0.901 116.553 115.700 -0.080 0.000 2.382 53 S HA -0.120 4.350 4.470 -0.000 0.000 0.228 53 S C 2.143 176.614 174.600 -0.215 0.000 1.027 53 S CA 1.151 59.285 58.200 -0.109 0.000 0.991 53 S CB -1.313 61.856 63.200 -0.052 0.000 0.823 53 S HN 0.497 nan 8.310 nan 0.000 0.469 54 G N 1.439 110.089 108.800 -0.250 0.000 2.402 54 G HA2 0.110 4.070 3.960 -0.000 0.000 0.216 54 G HA3 0.110 4.070 3.960 -0.000 0.000 0.216 54 G C 1.682 175.867 174.900 -1.191 0.000 1.162 54 G CA 0.796 45.574 45.100 -0.536 0.000 0.777 54 G HN 0.786 nan 8.290 nan 0.000 0.539 55 A N 1.243 123.475 122.820 -0.980 0.000 1.902 55 A HA 0.288 4.607 4.320 -0.000 0.000 0.217 55 A C 2.825 180.072 177.584 -0.561 0.000 1.181 55 A CA 2.196 53.776 52.037 -0.762 0.000 0.623 55 A CB -0.828 18.043 19.000 -0.216 0.000 0.818 55 A HN 0.773 nan 8.150 nan 0.000 0.443 56 A N -1.051 121.471 122.820 -0.497 0.000 1.908 56 A HA -0.225 4.094 4.320 -0.000 0.000 0.218 56 A C 2.150 179.157 177.584 -0.962 0.000 1.181 56 A CA 2.193 53.824 52.037 -0.676 0.000 0.627 56 A CB -0.495 18.231 19.000 -0.457 0.000 0.818 56 A HN 0.512 nan 8.150 nan 0.000 0.445 57 Q N -0.290 119.174 119.800 -0.560 0.000 2.167 57 Q HA 0.051 4.391 4.340 -0.000 0.000 0.202 57 Q C 2.013 177.828 176.000 -0.308 0.000 0.970 57 Q CA 1.792 57.402 55.803 -0.320 0.000 0.855 57 Q CB -0.630 28.001 28.738 -0.178 0.000 0.911 57 Q HN 0.564 nan 8.270 nan 0.000 0.438 58 A N -0.732 121.850 122.820 -0.397 0.000 1.933 58 A HA -0.114 4.206 4.320 -0.000 0.000 0.218 58 A C 2.190 179.662 177.584 -0.187 0.000 1.175 58 A CA 1.608 53.507 52.037 -0.230 0.000 0.628 58 A CB -0.650 18.241 19.000 -0.181 0.000 0.814 58 A HN 0.255 nan 8.150 nan 0.000 0.444 59 V N -1.244 118.495 119.914 -0.291 0.000 2.323 59 V HA -0.235 3.885 4.120 -0.000 0.000 0.244 59 V C 2.363 178.400 176.094 -0.094 0.000 1.041 59 V CA 1.732 63.933 62.300 -0.165 0.000 1.025 59 V CB -1.219 30.398 31.823 -0.343 0.000 0.656 59 V HN 0.628 nan 8.190 nan 0.000 0.451 60 Y N 1.177 121.381 120.300 -0.160 0.000 2.315 60 Y HA -0.175 4.375 4.550 -0.000 0.000 0.288 60 Y C 2.294 178.103 175.900 -0.152 0.000 1.154 60 Y CA 1.112 59.101 58.100 -0.186 0.000 1.229 60 Y CB -1.433 36.919 38.460 -0.180 0.000 0.980 60 Y HN 0.420 nan 8.280 nan 0.000 0.540 61 N N -0.247 118.447 118.700 -0.009 0.000 2.207 61 N HA -0.118 4.622 4.740 -0.000 0.000 0.182 61 N C 1.831 177.261 175.510 -0.133 0.000 1.020 61 N CA 0.666 53.683 53.050 -0.056 0.000 0.858 61 N CB -0.116 38.336 38.487 -0.058 0.000 0.991 61 N HN 0.240 nan 8.380 nan 0.000 0.427 62 K N 0.288 120.546 120.400 -0.236 0.000 2.296 62 K HA 0.008 4.328 4.320 -0.000 0.000 0.200 62 K C -0.535 175.596 176.600 -0.781 0.000 1.048 62 K CA 0.808 56.786 56.287 -0.514 0.000 0.966 62 K CB 0.273 32.369 32.500 -0.673 0.000 0.754 62 K HN 0.051 nan 8.250 nan 0.000 0.466 63 F N 0.883 120.782 119.950 -0.085 0.000 2.584 63 F HA 0.295 4.822 4.527 -0.000 0.000 0.328 63 F C -1.930 173.672 175.800 -0.331 0.000 1.407 63 F CA -2.302 55.571 58.000 -0.213 0.000 1.145 63 F CB 1.587 40.312 39.000 -0.458 0.000 1.440 63 F HN -0.064 nan 8.300 nan 0.000 0.580 64 P HA -0.267 nan 4.420 nan 0.000 0.220 64 P C 1.363 178.634 177.300 -0.048 0.000 1.144 64 P CA 1.708 64.789 63.100 -0.032 0.000 0.800 64 P CB -0.230 31.477 31.700 0.010 0.000 0.772 65 Y N 0.423 120.725 120.300 0.004 0.000 2.293 65 Y HA -0.090 4.460 4.550 -0.000 0.000 0.291 65 Y C 2.252 178.035 175.900 -0.194 0.000 1.137 65 Y CA 1.435 59.487 58.100 -0.081 0.000 1.202 65 Y CB -2.497 35.941 38.460 -0.038 0.000 0.990 65 Y HN -0.052 nan 8.280 nan 0.000 0.537 66 T N -3.576 110.597 114.554 -0.634 0.000 3.077 66 T HA -0.154 4.196 4.350 -0.000 0.000 0.269 66 T C 1.415 175.912 174.700 -0.340 0.000 1.146 66 T CA 1.401 63.192 62.100 -0.515 0.000 1.091 66 T CB -0.725 67.644 68.868 -0.832 0.000 0.892 66 T HN 0.483 nan 8.240 nan 0.000 0.533 67 T N -0.132 114.236 114.554 -0.309 0.000 3.129 67 T HA 0.307 4.657 4.350 -0.000 0.000 0.267 67 T C 1.254 175.830 174.700 -0.206 0.000 1.018 67 T CA -0.293 61.618 62.100 -0.315 0.000 0.903 67 T CB -0.041 68.600 68.868 -0.377 0.000 1.067 67 T HN 0.565 nan 8.240 nan 0.000 0.549 68 Q N -0.287 119.408 119.800 -0.175 0.000 2.527 68 Q HA 0.414 4.754 4.340 -0.000 0.000 0.252 68 Q C 0.240 176.161 176.000 -0.131 0.000 0.827 68 Q CA -0.053 55.675 55.803 -0.124 0.000 0.979 68 Q CB 0.485 29.174 28.738 -0.082 0.000 1.248 68 Q HN 0.426 nan 8.270 nan 0.000 0.578 69 M N 2.170 121.630 119.600 -0.234 0.000 2.245 69 M HA 0.011 4.490 4.480 -0.000 0.000 0.344 69 M C 0.821 177.087 176.300 -0.058 0.000 1.170 69 M CA 0.141 55.283 55.300 -0.262 0.000 1.135 69 M CB 0.643 32.817 32.600 -0.710 0.000 1.574 69 M HN 0.080 nan 8.290 nan 0.000 0.452 70 Q N 1.761 121.586 119.800 0.041 0.000 2.297 70 Q HA 0.043 4.383 4.340 -0.000 0.000 0.204 70 Q C 0.936 177.059 176.000 0.206 0.000 0.962 70 Q CA 0.499 56.365 55.803 0.104 0.000 0.879 70 Q CB -0.628 28.150 28.738 0.067 0.000 0.947 70 Q HN 0.977 nan 8.270 nan 0.000 0.462 71 G N 3.088 112.115 108.800 0.379 0.000 2.568 71 G HA2 0.006 3.966 3.960 -0.000 0.000 0.231 71 G HA3 0.006 3.966 3.960 -0.000 0.000 0.231 71 G C -1.467 173.559 174.900 0.209 0.000 1.261 71 G CA -0.647 44.650 45.100 0.329 0.000 0.855 71 G HN 0.097 nan 8.290 nan 0.000 0.576 72 P HA -0.073 nan 4.420 nan 0.000 0.233 72 P C 0.928 178.255 177.300 0.044 0.000 1.167 72 P CA 0.643 63.792 63.100 0.080 0.000 0.770 72 P CB 0.203 31.958 31.700 0.091 0.000 0.837 73 N N -1.145 117.522 118.700 -0.055 0.000 2.398 73 N HA -0.067 4.672 4.740 -0.000 0.000 0.188 73 N C 0.190 175.568 175.510 -0.219 0.000 1.122 73 N CA 0.036 53.017 53.050 -0.115 0.000 0.866 73 N CB -0.615 37.768 38.487 -0.173 0.000 0.970 73 N HN 0.237 nan 8.380 nan 0.000 0.462 74 Y N -0.276 120.079 120.300 0.092 0.000 2.631 74 Y HA 0.622 5.172 4.550 -0.000 0.000 0.328 74 Y C 0.645 176.484 175.900 -0.102 0.000 1.118 74 Y CA -1.370 56.702 58.100 -0.048 0.000 1.206 74 Y CB 1.377 39.821 38.460 -0.026 0.000 1.337 74 Y HN -0.003 nan 8.280 nan 0.000 0.515 75 A N 0.179 122.989 122.820 -0.017 0.000 2.965 75 A HA 0.558 4.878 4.320 -0.000 0.000 0.304 75 A C 1.134 178.593 177.584 -0.210 0.000 1.214 75 A CA 0.289 52.248 52.037 -0.129 0.000 0.977 75 A CB -0.964 17.925 19.000 -0.184 0.000 1.127 75 A HN 0.817 nan 8.150 nan 0.000 0.572 76 A N 0.256 123.011 122.820 -0.108 0.000 2.016 76 A HA 0.162 4.481 4.320 -0.000 0.000 0.217 76 A C 0.959 178.477 177.584 -0.110 0.000 1.162 76 A CA 1.161 53.120 52.037 -0.129 0.000 0.662 76 A CB -0.173 18.784 19.000 -0.072 0.000 0.812 76 A HN 0.625 nan 8.150 nan 0.000 0.450 77 D N -2.496 117.860 120.400 -0.074 0.000 2.442 77 D HA 0.331 4.971 4.640 -0.000 0.000 0.254 77 D C 0.611 176.869 176.300 -0.070 0.000 1.069 77 D CA -0.630 53.335 54.000 -0.059 0.000 1.017 77 D CB 0.500 41.285 40.800 -0.026 0.000 1.172 77 D HN -0.064 nan 8.370 nan 0.000 0.561 78 Q N -0.294 119.474 119.800 -0.053 0.000 2.224 78 Q HA -0.132 4.208 4.340 -0.000 0.000 0.203 78 Q C 2.016 177.995 176.000 -0.034 0.000 0.970 78 Q CA 1.569 57.343 55.803 -0.048 0.000 0.865 78 Q CB -0.121 28.596 28.738 -0.035 0.000 0.922 78 Q HN 0.556 nan 8.270 nan 0.000 0.445 79 R N -0.914 119.572 120.500 -0.024 0.000 2.073 79 R HA -0.116 4.224 4.340 -0.000 0.000 0.234 79 R C 2.009 178.300 176.300 -0.015 0.000 1.134 79 R CA 1.656 57.747 56.100 -0.014 0.000 0.952 79 R CB -0.766 29.532 30.300 -0.004 0.000 0.850 79 R HN 0.414 nan 8.270 nan 0.000 0.433 80 G N 0.991 109.780 108.800 -0.018 0.000 2.402 80 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.216 80 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.216 80 G C 1.281 176.172 174.900 -0.014 0.000 1.162 80 G CA 0.620 45.712 45.100 -0.014 0.000 0.777 80 G HN 0.335 nan 8.290 nan 0.000 0.539 81 K N 0.432 120.811 120.400 -0.035 0.000 2.057 81 K HA -0.073 4.247 4.320 -0.000 0.000 0.207 81 K C 2.090 178.706 176.600 0.026 0.000 1.049 81 K CA 1.344 57.639 56.287 0.014 0.000 0.931 81 K CB -0.118 32.358 32.500 -0.040 0.000 0.714 81 K HN 0.147 nan 8.250 nan 0.000 0.440 82 D N 0.936 121.332 120.400 -0.007 0.000 2.097 82 D HA -0.125 4.515 4.640 -0.000 0.000 0.195 82 D C 1.840 178.119 176.300 -0.034 0.000 0.989 82 D CA 1.025 55.014 54.000 -0.020 0.000 0.827 82 D CB -0.021 40.766 40.800 -0.023 0.000 0.966 82 D HN 0.021 nan 8.370 nan 0.000 0.456 83 K N 0.604 120.989 120.400 -0.025 0.000 2.063 83 K HA -0.121 4.199 4.320 -0.000 0.000 0.208 83 K C 2.334 178.924 176.600 -0.016 0.000 1.048 83 K CA 0.414 56.683 56.287 -0.030 0.000 0.928 83 K CB -1.028 31.464 32.500 -0.014 0.000 0.713 83 K HN 0.233 nan 8.250 nan 0.000 0.442 84 C N 0.926 120.234 119.300 0.013 0.000 2.436 84 C HA -0.049 4.411 4.460 -0.000 0.000 0.277 84 C C 2.848 177.829 174.990 -0.015 0.000 1.241 84 C CA 1.280 60.312 59.018 0.023 0.000 1.721 84 C CB -0.965 26.799 27.740 0.042 0.000 2.043 84 C HN 0.541 nan 8.230 nan 0.000 0.472 85 A N 0.231 123.032 122.820 -0.032 0.000 1.972 85 A HA -0.165 4.155 4.320 -0.000 0.000 0.219 85 A C 2.375 179.896 177.584 -0.106 0.000 1.169 85 A CA 1.697 53.698 52.037 -0.061 0.000 0.635 85 A CB -0.765 18.209 19.000 -0.043 0.000 0.810 85 A HN 0.756 nan 8.150 nan 0.000 0.446 86 R N -0.145 120.258 120.500 -0.162 0.000 2.070 86 R HA -0.182 4.157 4.340 -0.000 0.000 0.232 86 R C 1.519 177.480 176.300 -0.564 0.000 1.138 86 R CA 2.042 57.919 56.100 -0.371 0.000 0.936 86 R CB -0.487 29.600 30.300 -0.355 0.000 0.839 86 R HN 0.422 nan 8.270 nan 0.000 0.429 87 D N 0.593 120.827 120.400 -0.276 0.000 2.116 87 D HA -0.186 4.454 4.640 -0.000 0.000 0.193 87 D C 1.937 178.373 176.300 0.226 0.000 0.998 87 D CA 1.512 55.521 54.000 0.014 0.000 0.836 87 D CB -0.269 40.729 40.800 0.330 0.000 0.951 87 D HN 0.342 nan 8.370 nan 0.000 0.449 88 I N 0.653 121.323 120.570 0.167 0.000 2.361 88 I HA -0.163 4.007 4.170 -0.000 0.000 0.251 88 I C 2.458 178.666 176.117 0.152 0.000 1.133 88 I CA 1.217 62.622 61.300 0.175 0.000 1.413 88 I CB -0.429 37.588 38.000 0.028 0.000 1.073 88 I HN 0.037 nan 8.210 nan 0.000 0.424 89 G N 0.124 108.941 108.800 0.029 0.000 2.422 89 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.218 89 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.218 89 G C 1.439 176.429 174.900 0.149 0.000 1.146 89 G CA 0.498 45.616 45.100 0.030 0.000 0.769 89 G HN 0.212 nan 8.290 nan 0.000 0.547 90 Y N -0.003 120.347 120.300 0.082 0.000 2.145 90 Y HA -0.062 4.488 4.550 -0.000 0.000 0.286 90 Y C 2.634 178.536 175.900 0.004 0.000 1.145 90 Y CA 0.266 58.376 58.100 0.017 0.000 1.148 90 Y CB -1.255 37.204 38.460 -0.002 0.000 0.981 90 Y HN 0.254 nan 8.280 nan 0.000 0.507 91 Y N -0.757 119.652 120.300 0.182 0.000 2.128 91 Y HA -0.257 4.293 4.550 -0.000 0.000 0.284 91 Y C 2.512 178.456 175.900 0.074 0.000 1.154 91 Y CA 1.544 59.715 58.100 0.117 0.000 1.149 91 Y CB -0.918 37.620 38.460 0.131 0.000 0.976 91 Y HN 0.092 nan 8.280 nan 0.000 0.505 92 L N 0.453 121.815 121.223 0.230 0.000 2.046 92 L HA -0.194 4.146 4.340 -0.000 0.000 0.208 92 L C 2.492 179.362 176.870 -0.000 0.000 1.077 92 L CA 1.809 56.722 54.840 0.122 0.000 0.747 92 L CB -0.677 41.445 42.059 0.105 0.000 0.896 92 L HN 0.111 nan 8.230 nan 0.000 0.432 93 R N -1.405 119.058 120.500 -0.061 0.000 2.096 93 R HA -0.163 4.177 4.340 -0.000 0.000 0.235 93 R C 2.084 178.042 176.300 -0.570 0.000 1.127 93 R CA 1.660 57.574 56.100 -0.309 0.000 0.968 93 R CB -0.107 30.037 30.300 -0.260 0.000 0.861 93 R HN 0.306 nan 8.270 nan 0.000 0.440 94 M N -0.114 119.317 119.600 -0.281 0.000 2.175 94 M HA -0.104 4.376 4.480 -0.000 0.000 0.264 94 M C 2.240 178.481 176.300 -0.098 0.000 1.063 94 M CA 1.089 56.297 55.300 -0.153 0.000 1.119 94 M CB -0.572 32.007 32.600 -0.036 0.000 1.377 94 M HN 0.068 nan 8.290 nan 0.000 0.415 95 V N 0.830 120.717 119.914 -0.046 0.000 2.343 95 V HA -0.259 3.861 4.120 -0.000 0.000 0.247 95 V C 2.666 178.726 176.094 -0.057 0.000 1.051 95 V CA 2.292 64.589 62.300 -0.005 0.000 1.036 95 V CB -1.411 30.479 31.823 0.111 0.000 0.654 95 V HN 0.618 nan 8.190 nan 0.000 0.451 96 T N -2.415 112.089 114.554 -0.083 0.000 2.821 96 T HA -0.228 4.121 4.350 -0.000 0.000 0.267 96 T C 1.857 176.582 174.700 0.041 0.000 1.046 96 T CA 1.536 63.611 62.100 -0.041 0.000 1.139 96 T CB -0.514 68.314 68.868 -0.067 0.000 0.871 96 T HN 0.394 nan 8.240 nan 0.000 0.454 97 Y N 1.186 121.458 120.300 -0.048 0.000 2.200 97 Y HA 0.051 4.601 4.550 -0.000 0.000 0.290 97 Y C 3.200 179.006 175.900 -0.157 0.000 1.137 97 Y CA -0.751 57.313 58.100 -0.060 0.000 1.163 97 Y CB -1.403 37.051 38.460 -0.010 0.000 0.988 97 Y HN 0.344 nan 8.280 nan 0.000 0.518 98 C N -0.288 118.927 119.300 -0.142 0.000 2.425 98 C HA -0.145 4.315 4.460 -0.000 0.000 0.277 98 C C 2.879 177.580 174.990 -0.482 0.000 1.280 98 C CA 0.656 59.351 59.018 -0.539 0.000 1.744 98 C CB -1.468 25.558 27.740 -1.190 0.000 1.989 98 C HN 0.470 nan 8.230 nan 0.000 0.491 99 L N 0.194 121.275 121.223 -0.236 0.000 2.109 99 L HA -0.095 4.244 4.340 -0.000 0.000 0.207 99 L C 2.548 179.444 176.870 0.044 0.000 1.086 99 L CA 1.008 55.873 54.840 0.041 0.000 0.760 99 L CB -0.515 41.603 42.059 0.099 0.000 0.910 99 L HN 0.255 nan 8.230 nan 0.000 0.437 100 I N 0.347 120.938 120.570 0.036 0.000 2.226 100 I HA -0.242 3.928 4.170 -0.000 0.000 0.245 100 I C 2.592 178.726 176.117 0.027 0.000 1.100 100 I CA 1.728 63.060 61.300 0.053 0.000 1.374 100 I CB -1.250 36.800 38.000 0.084 0.000 1.057 100 I HN 0.192 nan 8.210 nan 0.000 0.413 101 A N -0.313 122.501 122.820 -0.009 0.000 2.178 101 A HA 0.325 4.645 4.320 -0.000 0.000 0.211 101 A C 1.844 179.407 177.584 -0.035 0.000 1.157 101 A CA 0.852 52.868 52.037 -0.034 0.000 0.780 101 A CB -0.502 18.458 19.000 -0.065 0.000 0.828 101 A HN 0.550 nan 8.150 nan 0.000 0.476 102 G N -1.965 106.834 108.800 -0.003 0.000 2.176 102 G HA2 0.211 4.171 3.960 -0.000 0.000 0.252 102 G HA3 0.211 4.171 3.960 -0.000 0.000 0.252 102 G C 0.549 175.488 174.900 0.065 0.000 1.024 102 G CA 0.441 45.575 45.100 0.056 0.000 0.755 102 G HN 1.814 nan 8.290 nan 0.000 0.507 103 G N -2.517 106.281 108.800 -0.003 0.000 2.576 103 G HA2 0.706 4.666 3.960 -0.000 0.000 0.290 103 G HA3 0.706 4.666 3.960 -0.000 0.000 0.290 103 G C 0.569 175.358 174.900 -0.185 0.000 1.442 103 G CA 0.748 45.836 45.100 -0.021 0.000 0.792 103 G HN 1.214 nan 8.290 nan 0.000 0.491 104 T N -2.029 112.422 114.554 -0.172 0.000 3.113 104 T HA 0.168 4.518 4.350 -0.000 0.000 0.256 104 T C 2.373 176.956 174.700 -0.195 0.000 1.131 104 T CA 1.602 63.531 62.100 -0.285 0.000 1.074 104 T CB -0.016 68.493 68.868 -0.597 0.000 0.944 104 T HN 1.165 nan 8.240 nan 0.000 0.516 105 G N 3.022 111.719 108.800 -0.172 0.000 2.649 105 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.220 105 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.220 105 G C -0.561 174.190 174.900 -0.248 0.000 1.189 105 G CA 1.125 46.120 45.100 -0.175 0.000 0.777 105 G HN 0.466 nan 8.290 nan 0.000 0.602 106 P HA -0.127 nan 4.420 nan 0.000 0.215 106 P C 2.129 179.282 177.300 -0.245 0.000 1.157 106 P CA 1.411 64.338 63.100 -0.287 0.000 0.868 106 P CB -0.166 31.538 31.700 0.008 0.000 0.788 107 M N -0.709 118.839 119.600 -0.087 0.000 2.086 107 M HA -0.173 4.307 4.480 -0.000 0.000 0.261 107 M C 1.342 177.615 176.300 -0.046 0.000 1.067 107 M CA 1.940 57.227 55.300 -0.022 0.000 1.116 107 M CB -0.551 32.077 32.600 0.046 0.000 1.348 107 M HN -0.182 nan 8.290 nan 0.000 0.407 108 D N 0.266 120.646 120.400 -0.034 0.000 2.116 108 D HA -0.234 4.406 4.640 -0.000 0.000 0.193 108 D C 1.793 178.025 176.300 -0.114 0.000 0.998 108 D CA 1.680 55.670 54.000 -0.017 0.000 0.836 108 D CB -0.313 40.484 40.800 -0.004 0.000 0.951 108 D HN 0.571 nan 8.370 nan 0.000 0.449 109 E N -1.062 118.975 120.200 -0.271 0.000 2.112 109 E HA -0.127 4.223 4.350 -0.000 0.000 0.190 109 E C 1.305 177.769 176.600 -0.226 0.000 0.979 109 E CA 0.601 56.797 56.400 -0.339 0.000 0.814 109 E CB 0.129 29.481 29.700 -0.580 0.000 0.762 109 E HN 0.295 nan 8.360 nan 0.000 0.460 110 Y N -0.795 119.473 120.300 -0.054 0.000 2.478 110 Y HA 0.228 4.778 4.550 -0.000 0.000 0.261 110 Y C 1.541 177.370 175.900 -0.118 0.000 1.127 110 Y CA 0.041 58.092 58.100 -0.081 0.000 1.288 110 Y CB 0.248 38.667 38.460 -0.069 0.000 1.084 110 Y HN 0.080 nan 8.280 nan 0.000 0.530 111 L N -1.827 119.391 121.223 -0.008 0.000 2.691 111 L HA 0.212 4.552 4.340 -0.000 0.000 0.185 111 L C 1.699 178.504 176.870 -0.107 0.000 1.081 111 L CA 0.447 55.222 54.840 -0.109 0.000 0.865 111 L CB -0.155 41.767 42.059 -0.229 0.000 1.370 111 L HN -0.093 nan 8.230 nan 0.000 0.488 112 I N 1.594 122.118 120.570 -0.077 0.000 2.252 112 I HA -0.124 4.046 4.170 -0.000 0.000 0.245 112 I C 1.295 177.390 176.117 -0.037 0.000 1.102 112 I CA 0.687 61.956 61.300 -0.052 0.000 1.385 112 I CB -0.396 37.592 38.000 -0.020 0.000 1.064 112 I HN 0.265 nan 8.210 nan 0.000 0.414 113 A N 1.356 124.158 122.820 -0.031 0.000 2.496 113 A HA 0.353 4.672 4.320 -0.000 0.000 0.278 113 A C 1.309 178.883 177.584 -0.016 0.000 1.137 113 A CA 0.787 52.811 52.037 -0.022 0.000 0.805 113 A CB -0.897 18.088 19.000 -0.024 0.000 1.077 113 A HN 0.765 nan 8.150 nan 0.000 0.513 114 G N 2.085 110.878 108.800 -0.012 0.000 2.175 114 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.244 114 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.244 114 G C 0.840 175.741 174.900 0.001 0.000 0.982 114 G CA 0.483 45.582 45.100 -0.002 0.000 0.641 114 G HN 1.074 nan 8.290 nan 0.000 0.527 115 I N 1.553 122.114 120.570 -0.014 0.000 2.361 115 I HA -0.009 4.161 4.170 -0.000 0.000 0.251 115 I C 2.159 178.275 176.117 -0.001 0.000 1.133 115 I CA 2.263 63.553 61.300 -0.017 0.000 1.413 115 I CB -0.136 37.839 38.000 -0.041 0.000 1.073 115 I HN 0.300 nan 8.210 nan 0.000 0.424 116 D N 0.347 120.745 120.400 -0.004 0.000 2.092 116 D HA -0.211 4.429 4.640 -0.000 0.000 0.193 116 D C 1.998 178.303 176.300 0.008 0.000 0.994 116 D CA 1.468 55.467 54.000 -0.003 0.000 0.828 116 D CB -0.157 40.637 40.800 -0.010 0.000 0.963 116 D HN 0.352 nan 8.370 nan 0.000 0.450 117 E N 0.791 120.998 120.200 0.012 0.000 2.097 117 E HA -0.131 4.218 4.350 -0.000 0.000 0.196 117 E C 2.292 178.922 176.600 0.051 0.000 1.000 117 E CA 0.426 56.837 56.400 0.018 0.000 0.804 117 E CB -0.323 29.387 29.700 0.018 0.000 0.740 117 E HN 0.388 nan 8.360 nan 0.000 0.454 118 I N 0.713 121.335 120.570 0.086 0.000 2.179 118 I HA -0.310 3.860 4.170 -0.000 0.000 0.242 118 I C 1.744 177.986 176.117 0.208 0.000 1.088 118 I CA 1.352 62.764 61.300 0.186 0.000 1.357 118 I CB -0.367 37.717 38.000 0.140 0.000 1.051 118 I HN 0.174 nan 8.210 nan 0.000 0.409 119 N N 0.099 118.863 118.700 0.106 0.000 2.244 119 N HA -0.183 4.557 4.740 -0.000 0.000 0.183 119 N C 1.994 177.529 175.510 0.043 0.000 1.016 119 N CA 0.572 53.672 53.050 0.084 0.000 0.866 119 N CB -0.047 38.457 38.487 0.029 0.000 0.980 119 N HN 0.276 nan 8.380 nan 0.000 0.430 120 R N 0.759 121.270 120.500 0.018 0.000 2.062 120 R HA -0.024 4.316 4.340 -0.000 0.000 0.226 120 R C 1.781 178.058 176.300 -0.037 0.000 1.125 120 R CA 1.384 57.473 56.100 -0.018 0.000 0.966 120 R CB -0.141 30.143 30.300 -0.025 0.000 0.861 120 R HN 0.087 nan 8.270 nan 0.000 0.433 121 T N 0.304 114.827 114.554 -0.051 0.000 2.708 121 T HA -0.121 4.229 4.350 -0.000 0.000 0.266 121 T C 1.022 175.531 174.700 -0.319 0.000 1.037 121 T CA 1.428 63.406 62.100 -0.203 0.000 1.146 121 T CB -0.190 68.514 68.868 -0.273 0.000 0.865 121 T HN 0.177 nan 8.240 nan 0.000 0.435 122 F N 1.047 120.996 119.950 -0.002 0.000 2.732 122 F HA 0.293 4.820 4.527 -0.000 0.000 0.303 122 F C 0.825 176.613 175.800 -0.021 0.000 1.110 122 F CA -0.362 57.639 58.000 0.002 0.000 1.355 122 F CB -0.487 38.531 39.000 0.030 0.000 1.081 122 F HN 0.106 nan 8.300 nan 0.000 0.565 123 E N 1.077 121.315 120.200 0.064 0.000 2.297 123 E HA -0.223 4.127 4.350 -0.000 0.000 0.228 123 E C -0.726 175.837 176.600 -0.062 0.000 1.213 123 E CA 0.035 56.425 56.400 -0.015 0.000 0.712 123 E CB -1.541 28.143 29.700 -0.027 0.000 1.202 123 E HN 0.373 nan 8.360 nan 0.000 0.376 124 L N 0.566 121.763 121.223 -0.044 0.000 2.295 124 L HA 0.340 4.680 4.340 -0.000 0.000 0.285 124 L C 0.667 177.238 176.870 -0.499 0.000 1.035 124 L CA -0.519 54.237 54.840 -0.139 0.000 0.806 124 L CB 1.759 43.964 42.059 0.244 0.000 1.214 124 L HN -0.011 nan 8.230 nan 0.000 0.426 125 S N 3.340 118.177 115.700 -1.439 0.000 2.523 125 S HA 0.279 4.749 4.470 -0.000 0.000 0.275 125 S C -1.623 172.605 174.600 -0.619 0.000 1.281 125 S CA -1.274 56.223 58.200 -1.172 0.000 1.050 125 S CB 1.197 63.329 63.200 -1.781 0.000 0.937 125 S HN 0.370 nan 8.310 nan 0.000 0.492 126 P HA -0.043 nan 4.420 nan 0.000 0.218 126 P C 1.394 178.685 177.300 -0.015 0.000 1.149 126 P CA 0.882 63.982 63.100 0.000 0.000 0.817 126 P CB 0.074 31.762 31.700 -0.021 0.000 0.785 127 S N -1.484 114.116 115.700 -0.167 0.000 2.387 127 S HA -0.188 4.282 4.470 -0.000 0.000 0.230 127 S C 1.518 176.106 174.600 -0.020 0.000 1.035 127 S CA 1.082 59.242 58.200 -0.066 0.000 1.014 127 S CB -1.006 62.138 63.200 -0.094 0.000 0.836 127 S HN 0.235 nan 8.310 nan 0.000 0.466 128 W N 0.852 121.910 121.300 -0.402 0.000 2.355 128 W HA -0.028 4.632 4.660 0.000 0.000 0.309 128 W C 2.005 178.296 176.519 -0.380 0.000 1.206 128 W CA 0.239 57.276 57.345 -0.513 0.000 1.284 128 W CB -1.635 27.415 29.460 -0.684 0.000 1.145 128 W HN 0.408 nan 8.180 nan 0.000 0.502 129 Y N -0.230 120.108 120.300 0.062 0.000 2.314 129 Y HA -0.100 4.449 4.550 -0.000 0.000 0.293 129 Y C 2.490 178.318 175.900 -0.119 0.000 1.129 129 Y CA 0.962 58.980 58.100 -0.138 0.000 1.201 129 Y CB -1.154 37.130 38.460 -0.292 0.000 0.999 129 Y HN -0.158 nan 8.280 nan 0.000 0.541 130 I N -0.088 120.549 120.570 0.111 0.000 2.163 130 I HA -0.292 3.878 4.170 -0.000 0.000 0.243 130 I C 2.506 178.688 176.117 0.108 0.000 1.085 130 I CA 1.793 63.152 61.300 0.099 0.000 1.347 130 I CB -0.226 37.842 38.000 0.114 0.000 1.044 130 I HN 0.174 nan 8.210 nan 0.000 0.408 131 E N 1.529 121.824 120.200 0.157 0.000 2.077 131 E HA -0.212 4.138 4.350 -0.000 0.000 0.193 131 E C 2.071 178.727 176.600 0.094 0.000 0.989 131 E CA 1.808 58.300 56.400 0.153 0.000 0.800 131 E CB -0.229 29.628 29.700 0.260 0.000 0.746 131 E HN 0.406 nan 8.360 nan 0.000 0.452 132 A N 0.566 123.407 122.820 0.036 0.000 1.908 132 A HA -0.156 4.164 4.320 -0.000 0.000 0.218 132 A C 2.367 179.999 177.584 0.080 0.000 1.181 132 A CA 1.656 53.691 52.037 -0.004 0.000 0.627 132 A CB -0.829 18.116 19.000 -0.090 0.000 0.818 132 A HN 0.361 nan 8.150 nan 0.000 0.445 133 L N -0.731 120.527 121.223 0.058 0.000 2.141 133 L HA -0.174 4.166 4.340 -0.000 0.000 0.209 133 L C 2.531 179.468 176.870 0.111 0.000 1.094 133 L CA 1.197 56.093 54.840 0.093 0.000 0.763 133 L CB -0.413 41.693 42.059 0.079 0.000 0.908 133 L HN 0.282 nan 8.230 nan 0.000 0.437 134 K N -0.383 120.077 120.400 0.100 0.000 2.026 134 K HA -0.227 4.092 4.320 -0.000 0.000 0.208 134 K C 2.115 178.751 176.600 0.059 0.000 1.048 134 K CA 1.622 57.953 56.287 0.074 0.000 0.929 134 K CB -0.611 31.932 32.500 0.072 0.000 0.713 134 K HN 0.248 nan 8.250 nan 0.000 0.439 135 Y N 2.091 122.383 120.300 -0.014 0.000 2.128 135 Y HA -0.202 4.347 4.550 -0.000 0.000 0.284 135 Y C 2.105 177.987 175.900 -0.030 0.000 1.154 135 Y CA 1.442 59.523 58.100 -0.032 0.000 1.149 135 Y CB -0.353 38.082 38.460 -0.042 0.000 0.976 135 Y HN -0.065 nan 8.280 nan 0.000 0.505 136 I N 0.136 120.808 120.570 0.170 0.000 2.264 136 I HA -0.340 3.830 4.170 -0.000 0.000 0.248 136 I C 2.319 178.421 176.117 -0.024 0.000 1.111 136 I CA 1.643 63.012 61.300 0.116 0.000 1.382 136 I CB -0.466 37.656 38.000 0.204 0.000 1.060 136 I HN 0.232 nan 8.210 nan 0.000 0.418 137 K N 1.001 121.384 120.400 -0.027 0.000 2.026 137 K HA -0.119 4.201 4.320 -0.000 0.000 0.208 137 K C 2.115 178.459 176.600 -0.426 0.000 1.048 137 K CA 1.610 57.832 56.287 -0.108 0.000 0.929 137 K CB -0.249 32.250 32.500 -0.002 0.000 0.713 137 K HN 0.295 nan 8.250 nan 0.000 0.439 138 A N 0.935 123.556 122.820 -0.332 0.000 2.206 138 A HA -0.031 4.288 4.320 -0.000 0.000 0.211 138 A C 1.190 178.509 177.584 -0.441 0.000 1.158 138 A CA 0.939 52.765 52.037 -0.352 0.000 0.761 138 A CB -0.037 18.806 19.000 -0.262 0.000 0.801 138 A HN 0.254 nan 8.150 nan 0.000 0.473 139 N N -1.176 117.206 118.700 -0.529 0.000 2.143 139 N HA 0.009 4.749 4.740 -0.000 0.000 0.222 139 N C 1.015 176.394 175.510 -0.218 0.000 1.264 139 N CA 0.399 53.194 53.050 -0.424 0.000 0.897 139 N CB -0.033 38.063 38.487 -0.652 0.000 1.092 139 N HN 0.873 nan 8.380 nan 0.000 0.516 140 H N 0.028 119.053 119.070 -0.074 0.000 2.457 140 H HA 0.059 4.615 4.556 -0.000 0.000 0.294 140 H C 1.253 176.572 175.328 -0.015 0.000 1.064 140 H CA 1.141 57.179 56.048 -0.018 0.000 1.330 140 H CB 0.031 29.799 29.762 0.010 0.000 1.395 140 H HN 0.111 nan 8.280 nan 0.000 0.541 141 G N 1.318 110.186 108.800 0.113 0.000 2.168 141 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.257 141 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.257 141 G C 0.162 175.178 174.900 0.193 0.000 0.997 141 G CA 0.506 45.674 45.100 0.114 0.000 0.708 141 G HN 0.363 nan 8.290 nan 0.000 0.520 142 L N 0.565 122.019 121.223 0.384 0.000 2.466 142 L HA 0.639 4.979 4.340 -0.000 0.000 0.257 142 L C 1.172 178.114 176.870 0.120 0.000 1.189 142 L CA 0.134 55.056 54.840 0.137 0.000 0.813 142 L CB 1.295 43.308 42.059 -0.076 0.000 1.118 142 L HN 0.468 nan 8.230 nan 0.000 0.471 157 D N 0.519 120.920 120.400 0.001 0.000 2.182 157 D HA -0.057 4.583 4.640 -0.000 0.000 0.201 157 D C 2.651 178.942 176.300 -0.014 0.000 0.986 157 D CA 1.707 55.704 54.000 -0.006 0.000 0.847 157 D CB -0.417 40.383 40.800 0.000 0.000 0.942 157 D HN 0.489 nan 8.370 nan 0.000 0.467 158 A N 1.242 124.055 122.820 -0.012 0.000 1.865 158 A HA -0.110 4.210 4.320 -0.000 0.000 0.217 158 A C 2.373 179.914 177.584 -0.071 0.000 1.191 158 A CA 2.538 54.558 52.037 -0.029 0.000 0.623 158 A CB -0.860 18.125 19.000 -0.026 0.000 0.826 158 A HN 0.254 nan 8.150 nan 0.000 0.444 159 A N -1.111 121.677 122.820 -0.053 0.000 1.877 159 A HA -0.097 4.223 4.320 -0.000 0.000 0.216 159 A C 2.326 179.903 177.584 -0.013 0.000 1.186 159 A CA 2.401 54.415 52.037 -0.039 0.000 0.620 159 A CB -1.405 17.652 19.000 0.095 0.000 0.822 159 A HN 0.452 nan 8.150 nan 0.000 0.443 160 T N -0.519 114.029 114.554 -0.011 0.000 2.684 160 T HA -0.164 4.185 4.350 -0.000 0.000 0.267 160 T C 1.875 176.527 174.700 -0.080 0.000 1.036 160 T CA 1.562 63.646 62.100 -0.027 0.000 1.148 160 T CB -0.230 68.621 68.868 -0.028 0.000 0.863 160 T HN 0.620 nan 8.240 nan 0.000 0.436 161 E N 0.533 120.675 120.200 -0.098 0.000 2.072 161 E HA -0.062 4.288 4.350 -0.000 0.000 0.191 161 E C 2.530 179.008 176.600 -0.203 0.000 0.985 161 E CA 0.816 57.102 56.400 -0.191 0.000 0.801 161 E CB -0.157 29.490 29.700 -0.088 0.000 0.750 161 E HN 0.456 nan 8.360 nan 0.000 0.452 162 A N 1.579 124.361 122.820 -0.063 0.000 1.908 162 A HA -0.228 4.092 4.320 -0.000 0.000 0.218 162 A C 1.860 179.475 177.584 0.051 0.000 1.181 162 A CA 1.703 53.746 52.037 0.010 0.000 0.627 162 A CB -0.558 18.327 19.000 -0.193 0.000 0.818 162 A HN 0.222 nan 8.150 nan 0.000 0.445 163 N N 0.345 119.064 118.700 0.033 0.000 2.244 163 N HA -0.124 4.616 4.740 -0.000 0.000 0.183 163 N C 2.070 177.595 175.510 0.025 0.000 1.016 163 N CA 1.686 54.788 53.050 0.085 0.000 0.866 163 N CB -0.506 38.038 38.487 0.095 0.000 0.980 163 N HN 0.666 nan 8.380 nan 0.000 0.430 164 S N 0.029 115.663 115.700 -0.110 0.000 2.383 164 S HA -0.148 4.322 4.470 -0.000 0.000 0.229 164 S C 1.847 176.392 174.600 -0.091 0.000 1.030 164 S CA 0.821 58.923 58.200 -0.165 0.000 1.002 164 S CB -0.649 62.344 63.200 -0.345 0.000 0.829 164 S HN 0.264 nan 8.310 nan 0.000 0.467 165 Y N 1.794 122.151 120.300 0.095 0.000 2.220 165 Y HA 0.249 4.799 4.550 -0.000 0.000 0.291 165 Y C 2.359 178.384 175.900 0.208 0.000 1.129 165 Y CA 0.082 58.264 58.100 0.136 0.000 1.161 165 Y CB -0.834 37.675 38.460 0.081 0.000 0.997 165 Y HN 0.200 nan 8.280 nan 0.000 0.522 166 L N -0.286 121.116 121.223 0.298 0.000 2.046 166 L HA -0.235 4.105 4.340 -0.000 0.000 0.208 166 L C 1.833 178.831 176.870 0.212 0.000 1.077 166 L CA 1.492 56.482 54.840 0.250 0.000 0.747 166 L CB -0.421 41.763 42.059 0.207 0.000 0.896 166 L HN 0.182 nan 8.230 nan 0.000 0.432 167 D N -1.376 119.130 120.400 0.177 0.000 2.269 167 D HA -0.186 4.454 4.640 -0.000 0.000 0.208 167 D C 1.834 178.239 176.300 0.175 0.000 0.963 167 D CA 0.870 54.955 54.000 0.142 0.000 0.864 167 D CB 0.102 40.962 40.800 0.100 0.000 0.936 167 D HN 0.337 nan 8.370 nan 0.000 0.505 168 Y N 1.767 122.133 120.300 0.109 0.000 2.220 168 Y HA -0.077 4.473 4.550 -0.000 0.000 0.291 168 Y C 2.261 178.238 175.900 0.128 0.000 1.129 168 Y CA 1.444 59.613 58.100 0.115 0.000 1.161 168 Y CB -0.203 38.352 38.460 0.159 0.000 0.997 168 Y HN -0.071 nan 8.280 nan 0.000 0.522 169 A N 0.316 123.247 122.820 0.186 0.000 1.930 169 A HA -0.118 4.202 4.320 -0.000 0.000 0.217 169 A C 2.277 179.912 177.584 0.086 0.000 1.175 169 A CA 1.724 53.847 52.037 0.145 0.000 0.627 169 A CB -1.062 18.151 19.000 0.355 0.000 0.815 169 A HN 0.550 nan 8.150 nan 0.000 0.443 170 I N 0.141 120.769 120.570 0.096 0.000 2.163 170 I HA -0.283 3.887 4.170 -0.000 0.000 0.243 170 I C 2.144 178.272 176.117 0.019 0.000 1.085 170 I CA 1.264 62.605 61.300 0.067 0.000 1.347 170 I CB -0.443 37.603 38.000 0.077 0.000 1.044 170 I HN 0.352 nan 8.210 nan 0.000 0.408 171 N N 0.918 119.608 118.700 -0.016 0.000 2.289 171 N HA -0.110 4.630 4.740 -0.000 0.000 0.184 171 N C 1.839 177.288 175.510 -0.100 0.000 1.016 171 N CA 1.419 54.439 53.050 -0.051 0.000 0.872 171 N CB -0.084 38.371 38.487 -0.054 0.000 0.973 171 N HN 0.353 nan 8.380 nan 0.000 0.433 172 A N 0.585 123.305 122.820 -0.167 0.000 2.015 172 A HA 0.014 4.334 4.320 -0.000 0.000 0.219 172 A C 2.032 179.579 177.584 -0.062 0.000 1.163 172 A CA 0.731 52.668 52.037 -0.167 0.000 0.646 172 A CB -0.253 18.611 19.000 -0.226 0.000 0.806 172 A HN 0.207 nan 8.150 nan 0.000 0.448 173 L N -0.017 121.196 121.223 -0.016 0.000 2.607 173 L HA 0.144 4.483 4.340 -0.000 0.000 0.228 173 L C 0.640 177.513 176.870 0.005 0.000 1.123 173 L CA 0.265 55.112 54.840 0.012 0.000 0.890 173 L CB 0.007 42.099 42.059 0.056 0.000 1.103 173 L HN 0.482 nan 8.230 nan 0.000 0.468 174 S N 0.000 115.698 115.700 -0.003 0.000 2.498 174 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 174 S CA 0.000 58.201 58.200 0.002 0.000 1.107 174 S CB 0.000 63.211 63.200 0.018 0.000 0.593 174 S HN 0.000 nan 8.310 nan 0.000 0.517