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 1x27_1_F DATA FIRST_RESID 64 DATA SEQUENCE NLVIALHSYE PSHDGDLGFE KGEQLRILEQ SGEWWKAQSL TTGQEGFIPF DATA SEQUENCE NFVAKANSLE PEPWFFKNLS RKDAERQLLA PGNTHGSFLI RESESTAGSF DATA SEQUENCE SLSVRDFDQN QGEVVKHYKI RNLDNGGFYI SPRITFPGLH ELVRHYTNAS DATA SEQUENCE DGLCTRLSRP CQT 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 64 N HA 0.000 nan 4.740 nan 0.000 0.220 64 N C 0.000 175.473 175.510 -0.061 0.000 1.280 64 N CA 0.000 52.999 53.050 -0.085 0.000 0.885 64 N CB 0.000 38.419 38.487 -0.114 0.000 1.341 65 L N 1.667 122.853 121.223 -0.060 0.000 2.331 65 L HA 0.722 5.062 4.340 -0.000 0.000 0.275 65 L C 0.160 177.009 176.870 -0.035 0.000 1.022 65 L CA -0.900 53.914 54.840 -0.042 0.000 0.812 65 L CB 1.783 43.818 42.059 -0.040 0.000 1.257 65 L HN 0.357 nan 8.230 nan 0.000 0.435 66 V N -0.110 119.790 119.914 -0.023 0.000 3.114 66 V HA 0.686 4.806 4.120 -0.000 0.000 0.308 66 V C -0.692 175.374 176.094 -0.046 0.000 1.168 66 V CA -0.747 61.542 62.300 -0.018 0.000 1.015 66 V CB 2.137 33.974 31.823 0.024 0.000 1.050 66 V HN 0.543 nan 8.190 nan 0.000 0.433 67 I N 1.627 122.170 120.570 -0.046 0.000 2.603 67 I HA 0.779 4.949 4.170 -0.000 0.000 0.300 67 I C 0.508 176.572 176.117 -0.088 0.000 1.017 67 I CA -0.949 60.319 61.300 -0.053 0.000 1.098 67 I CB 2.137 40.130 38.000 -0.013 0.000 1.279 67 I HN 0.996 nan 8.210 nan 0.000 0.437 68 A N 5.591 128.362 122.820 -0.081 0.000 2.362 68 A HA 0.475 4.795 4.320 -0.000 0.000 0.276 68 A C 0.615 178.208 177.584 0.016 0.000 1.153 68 A CA -0.273 51.747 52.037 -0.029 0.000 0.813 68 A CB 0.279 19.360 19.000 0.135 0.000 1.081 68 A HN 0.821 nan 8.150 nan 0.000 0.507 69 L N 1.507 122.680 121.223 -0.083 0.000 2.307 69 L HA 0.152 4.492 4.340 -0.000 0.000 0.211 69 L C 0.763 177.454 176.870 -0.299 0.000 1.099 69 L CA 0.738 55.413 54.840 -0.276 0.000 0.816 69 L CB -0.391 41.344 42.059 -0.540 0.000 0.952 69 L HN 0.863 nan 8.230 nan 0.000 0.455 70 H N -2.727 116.408 119.070 0.108 0.000 2.959 70 H HA 0.412 4.968 4.556 -0.000 0.000 0.296 70 H C -0.710 174.806 175.328 0.313 0.000 1.421 70 H CA -1.008 55.105 56.048 0.108 0.000 1.206 70 H CB 1.501 31.200 29.762 -0.106 0.000 1.891 70 H HN -0.239 nan 8.280 nan 0.000 0.573 71 S N 0.378 116.298 115.700 0.367 0.000 2.565 71 S HA 0.256 4.726 4.470 -0.000 0.000 0.290 71 S C -1.536 173.145 174.600 0.136 0.000 1.150 71 S CA -0.521 57.796 58.200 0.195 0.000 1.058 71 S CB 0.781 64.041 63.200 0.100 0.000 1.032 71 S HN 0.385 nan 8.310 nan 0.000 0.510 72 Y N 1.766 121.743 120.300 -0.537 0.000 2.361 72 Y HA 0.410 4.960 4.550 -0.000 0.000 0.337 72 Y C -0.449 175.188 175.900 -0.437 0.000 0.965 72 Y CA -0.877 56.874 58.100 -0.580 0.000 1.091 72 Y CB 0.968 38.762 38.460 -1.110 0.000 1.182 72 Y HN 0.623 nan 8.280 nan 0.000 0.450 73 E N 7.526 127.281 120.200 -0.742 0.000 2.175 73 E HA 0.332 4.682 4.350 -0.000 0.000 0.278 73 E C -2.535 173.549 176.600 -0.860 0.000 0.969 73 E CA -2.175 53.875 56.400 -0.583 0.000 0.796 73 E CB 1.310 30.830 29.700 -0.301 0.000 1.104 73 E HN 0.485 nan 8.360 nan 0.000 0.395 74 P HA 0.023 nan 4.420 nan 0.000 0.268 74 P C -0.367 176.815 177.300 -0.197 0.000 1.204 74 P CA 0.402 63.292 63.100 -0.349 0.000 0.768 74 P CB 0.742 32.358 31.700 -0.140 0.000 0.842 75 S N -0.290 115.379 115.700 -0.052 0.000 2.684 75 S HA 0.128 4.598 4.470 -0.000 0.000 0.268 75 S C -0.033 174.720 174.600 0.255 0.000 1.075 75 S CA 0.058 58.316 58.200 0.097 0.000 1.184 75 S CB -0.070 63.221 63.200 0.151 0.000 1.129 75 S HN 0.528 nan 8.310 nan 0.000 0.630 76 H N 1.228 120.258 119.070 -0.068 0.000 2.710 76 H HA 0.524 5.080 4.556 -0.000 0.000 0.361 76 H C -0.581 174.701 175.328 -0.076 0.000 1.175 76 H CA -0.989 54.997 56.048 -0.104 0.000 1.206 76 H CB 0.487 30.113 29.762 -0.227 0.000 1.750 76 H HN -0.034 nan 8.280 nan 0.000 0.553 77 D N -0.299 120.120 120.400 0.032 0.000 2.360 77 D HA 0.204 4.844 4.640 -0.000 0.000 0.242 77 D C 1.144 177.491 176.300 0.077 0.000 1.184 77 D CA 1.313 55.331 54.000 0.030 0.000 0.930 77 D CB 0.750 41.551 40.800 0.001 0.000 1.161 77 D HN 0.860 nan 8.370 nan 0.000 0.447 78 G N 1.507 110.368 108.800 0.102 0.000 2.200 78 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.267 78 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.267 78 G C 0.132 175.174 174.900 0.235 0.000 0.993 78 G CA 0.498 45.707 45.100 0.181 0.000 0.701 78 G HN 0.505 nan 8.290 nan 0.000 0.524 79 D N -0.463 120.038 120.400 0.168 0.000 2.256 79 D HA 0.514 5.154 4.640 -0.000 0.000 0.250 79 D C 0.255 176.681 176.300 0.210 0.000 1.093 79 D CA -0.407 53.725 54.000 0.219 0.000 0.882 79 D CB 1.323 42.224 40.800 0.168 0.000 1.185 79 D HN 0.209 nan 8.370 nan 0.000 0.437 80 L N 2.795 124.198 121.223 0.300 0.000 2.272 80 L HA 0.607 4.947 4.340 -0.000 0.000 0.289 80 L C 0.230 177.313 176.870 0.357 0.000 1.032 80 L CA -0.287 54.715 54.840 0.271 0.000 0.810 80 L CB 1.181 43.396 42.059 0.260 0.000 1.205 80 L HN 0.326 nan 8.230 nan 0.000 0.422 81 G N 4.133 113.040 108.800 0.179 0.000 2.448 81 G HA2 0.576 4.536 3.960 -0.000 0.000 0.285 81 G HA3 0.576 4.536 3.960 -0.000 0.000 0.285 81 G C -1.077 173.922 174.900 0.164 0.000 1.176 81 G CA -0.309 44.805 45.100 0.024 0.000 0.852 81 G HN 0.748 nan 8.290 nan 0.000 0.530 82 F N -1.547 118.492 119.950 0.147 0.000 2.779 82 F HA 0.795 5.322 4.527 -0.000 0.000 0.316 82 F C -0.898 174.980 175.800 0.131 0.000 1.164 82 F CA -1.559 56.518 58.000 0.129 0.000 0.924 82 F CB 1.618 40.702 39.000 0.139 0.000 1.348 82 F HN 0.506 nan 8.300 nan 0.000 0.467 83 E N 0.946 121.373 120.200 0.378 0.000 2.244 83 E HA 0.345 4.695 4.350 -0.000 0.000 0.266 83 E C -1.169 175.626 176.600 0.324 0.000 0.914 83 E CA -1.106 55.446 56.400 0.253 0.000 0.794 83 E CB 1.777 31.568 29.700 0.152 0.000 1.210 83 E HN 0.677 nan 8.360 nan 0.000 0.414 84 K N 1.502 122.053 120.400 0.251 0.000 2.530 84 K HA 0.066 4.386 4.320 -0.000 0.000 0.280 84 K C 0.647 177.337 176.600 0.149 0.000 1.004 84 K CA 1.446 57.862 56.287 0.214 0.000 1.071 84 K CB -0.156 32.442 32.500 0.162 0.000 0.876 84 K HN 0.713 nan 8.250 nan 0.000 0.487 85 G N 2.445 111.314 108.800 0.115 0.000 2.199 85 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.254 85 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.254 85 G C -0.001 174.937 174.900 0.065 0.000 0.982 85 G CA 0.369 45.512 45.100 0.072 0.000 0.632 85 G HN 0.711 nan 8.290 nan 0.000 0.529 86 E N 0.836 121.092 120.200 0.094 0.000 2.354 86 E HA 0.380 4.730 4.350 -0.000 0.000 0.269 86 E C 0.386 176.984 176.600 -0.004 0.000 1.036 86 E CA -0.241 56.201 56.400 0.069 0.000 0.876 86 E CB 0.280 30.063 29.700 0.138 0.000 1.009 86 E HN 0.507 nan 8.360 nan 0.000 0.416 87 Q N 3.025 122.822 119.800 -0.005 0.000 2.235 87 Q HA 0.464 4.804 4.340 -0.000 0.000 0.250 87 Q C -0.553 175.419 176.000 -0.046 0.000 0.909 87 Q CA -0.295 55.489 55.803 -0.030 0.000 0.910 87 Q CB 1.312 30.044 28.738 -0.011 0.000 1.223 87 Q HN 0.440 nan 8.270 nan 0.000 0.432 88 L N 1.062 122.243 121.223 -0.070 0.000 2.350 88 L HA 0.634 4.974 4.340 -0.000 0.000 0.260 88 L C -0.529 176.321 176.870 -0.033 0.000 1.015 88 L CA -1.011 53.791 54.840 -0.063 0.000 0.821 88 L CB 2.229 44.211 42.059 -0.128 0.000 1.370 88 L HN 0.479 nan 8.230 nan 0.000 0.416 89 R N 1.888 122.377 120.500 -0.018 0.000 2.343 89 R HA 0.492 4.832 4.340 -0.000 0.000 0.320 89 R C -1.127 175.169 176.300 -0.007 0.000 0.956 89 R CA -0.735 55.355 56.100 -0.016 0.000 0.836 89 R CB 1.064 31.353 30.300 -0.019 0.000 1.151 89 R HN 0.438 nan 8.270 nan 0.000 0.450 90 I N 7.303 127.867 120.570 -0.010 0.000 2.396 90 I HA 0.032 4.202 4.170 -0.000 0.000 0.289 90 I C 1.157 177.240 176.117 -0.056 0.000 1.056 90 I CA -0.005 61.287 61.300 -0.013 0.000 1.365 90 I CB 0.921 38.888 38.000 -0.055 0.000 1.407 90 I HN 0.798 nan 8.210 nan 0.000 0.509 91 L N 4.587 125.784 121.223 -0.043 0.000 2.262 91 L HA 0.200 4.540 4.340 -0.000 0.000 0.197 91 L C 0.754 177.584 176.870 -0.067 0.000 1.073 91 L CA 0.593 55.400 54.840 -0.055 0.000 0.800 91 L CB 0.033 42.062 42.059 -0.051 0.000 0.987 91 L HN 0.552 nan 8.230 nan 0.000 0.470 92 E N -0.597 119.575 120.200 -0.046 0.000 2.320 92 E HA 0.364 4.715 4.350 -0.000 0.000 0.264 92 E C -0.927 175.602 176.600 -0.118 0.000 0.923 92 E CA -0.522 55.855 56.400 -0.037 0.000 0.796 92 E CB 1.826 31.570 29.700 0.073 0.000 1.262 92 E HN 0.041 nan 8.360 nan 0.000 0.428 93 Q N 1.029 120.720 119.800 -0.181 0.000 2.932 93 Q HA 0.214 4.554 4.340 -0.000 0.000 0.248 93 Q C -1.076 174.936 176.000 0.020 0.000 0.982 93 Q CA -0.196 55.351 55.803 -0.427 0.000 0.730 93 Q CB 1.702 29.995 28.738 -0.743 0.000 1.249 93 Q HN 0.252 nan 8.270 nan 0.000 0.476 94 S N 1.246 117.142 115.700 0.327 0.000 3.965 94 S HA 0.351 4.821 4.470 -0.000 0.000 0.195 94 S C 1.114 175.903 174.600 0.314 0.000 1.449 94 S CA 0.664 59.039 58.200 0.293 0.000 0.965 94 S CB -0.470 62.909 63.200 0.299 0.000 1.459 94 S HN 0.914 nan 8.310 nan 0.000 0.476 95 G N 2.994 111.950 108.800 0.260 0.000 2.793 95 G HA2 -0.434 3.526 3.960 -0.000 0.000 0.334 95 G HA3 -0.434 3.526 3.960 -0.000 0.000 0.334 95 G C 0.874 175.821 174.900 0.077 0.000 1.186 95 G CA 0.886 46.075 45.100 0.147 0.000 0.960 95 G HN 0.603 nan 8.290 nan 0.000 0.562 96 E N -0.149 120.038 120.200 -0.021 0.000 2.107 96 E HA 0.006 4.356 4.350 -0.000 0.000 0.191 96 E C 0.436 176.789 176.600 -0.412 0.000 0.982 96 E CA 0.488 56.752 56.400 -0.226 0.000 0.809 96 E CB 0.086 29.683 29.700 -0.173 0.000 0.756 96 E HN 0.522 nan 8.360 nan 0.000 0.459 97 W N -0.094 121.236 121.300 0.050 0.000 2.478 97 W HA 0.328 4.988 4.660 -0.000 0.000 0.318 97 W C -0.939 175.880 176.519 0.500 0.000 1.062 97 W CA -0.881 56.539 57.345 0.124 0.000 1.210 97 W CB 0.808 30.287 29.460 0.032 0.000 1.325 97 W HN -0.009 nan 8.180 nan 0.000 0.496 98 W N 2.882 124.458 121.300 0.460 0.000 2.656 98 W HA 0.344 5.004 4.660 0.000 0.000 0.327 98 W C -0.247 176.470 176.519 0.330 0.000 1.041 98 W CA -2.267 55.286 57.345 0.346 0.000 1.229 98 W CB 1.156 30.727 29.460 0.185 0.000 1.397 98 W HN 0.076 nan 8.180 nan 0.000 0.479 99 K N 2.550 123.180 120.400 0.382 0.000 2.378 99 K HA 0.548 4.868 4.320 -0.000 0.000 0.288 99 K C -0.376 176.232 176.600 0.014 0.000 1.057 99 K CA 0.287 56.508 56.287 -0.110 0.000 0.971 99 K CB 0.210 32.544 32.500 -0.276 0.000 0.975 99 K HN 0.452 nan 8.250 nan 0.000 0.475 100 A N 3.884 126.713 122.820 0.015 0.000 2.387 100 A HA 0.593 4.913 4.320 -0.000 0.000 0.303 100 A C -1.360 176.225 177.584 0.002 0.000 1.145 100 A CA -0.711 51.348 52.037 0.037 0.000 0.801 100 A CB 1.307 20.355 19.000 0.080 0.000 1.342 100 A HN 0.712 nan 8.150 nan 0.000 0.440 101 Q N 0.595 120.397 119.800 0.003 0.000 2.304 101 Q HA 0.505 4.845 4.340 -0.000 0.000 0.270 101 Q C -0.714 175.293 176.000 0.011 0.000 1.035 101 Q CA -0.398 55.407 55.803 0.003 0.000 0.781 101 Q CB 1.737 30.469 28.738 -0.010 0.000 1.261 101 Q HN 0.872 nan 8.270 nan 0.000 0.444 102 S N 3.556 119.273 115.700 0.029 0.000 2.562 102 S HA 0.189 4.659 4.470 -0.000 0.000 0.281 102 S C 0.838 175.452 174.600 0.022 0.000 1.333 102 S CA -0.226 57.995 58.200 0.035 0.000 1.052 102 S CB 0.403 63.642 63.200 0.066 0.000 0.884 102 S HN 0.758 nan 8.310 nan 0.000 0.506 103 L N 3.548 124.782 121.223 0.018 0.000 2.463 103 L HA 0.076 4.416 4.340 -0.000 0.000 0.219 103 L C 2.310 179.193 176.870 0.022 0.000 1.088 103 L CA 0.313 55.161 54.840 0.014 0.000 0.849 103 L CB -0.597 41.466 42.059 0.007 0.000 1.012 103 L HN 0.639 nan 8.230 nan 0.000 0.468 104 T N -0.926 113.648 114.554 0.033 0.000 2.781 104 T HA -0.123 4.227 4.350 -0.000 0.000 0.252 104 T C 1.974 176.697 174.700 0.037 0.000 1.039 104 T CA 1.984 64.107 62.100 0.038 0.000 1.147 104 T CB -0.074 68.826 68.868 0.053 0.000 0.865 104 T HN 0.448 nan 8.240 nan 0.000 0.423 105 T N -1.301 113.280 114.554 0.045 0.000 2.983 105 T HA 0.374 4.724 4.350 -0.000 0.000 0.250 105 T C 1.881 176.600 174.700 0.031 0.000 1.037 105 T CA 1.304 63.428 62.100 0.041 0.000 1.142 105 T CB -0.182 68.717 68.868 0.052 0.000 0.876 105 T HN 0.577 nan 8.240 nan 0.000 0.455 106 G N 0.850 109.669 108.800 0.031 0.000 2.179 106 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.220 106 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.220 106 G C 0.017 174.930 174.900 0.021 0.000 0.990 106 G CA -0.020 45.092 45.100 0.021 0.000 0.646 106 G HN 0.681 nan 8.290 nan 0.000 0.517 107 Q N 0.437 120.257 119.800 0.033 0.000 2.417 107 Q HA 0.552 4.892 4.340 -0.000 0.000 0.241 107 Q C 0.035 176.054 176.000 0.031 0.000 1.008 107 Q CA 0.373 56.197 55.803 0.034 0.000 0.901 107 Q CB 1.081 29.849 28.738 0.051 0.000 1.259 107 Q HN 0.630 nan 8.270 nan 0.000 0.489 108 E N -1.017 119.194 120.200 0.017 0.000 2.293 108 E HA 0.717 5.067 4.350 -0.000 0.000 0.270 108 E C -0.830 175.756 176.600 -0.024 0.000 0.879 108 E CA -0.523 55.871 56.400 -0.010 0.000 0.756 108 E CB 2.098 31.774 29.700 -0.040 0.000 1.208 108 E HN 0.748 nan 8.360 nan 0.000 0.428 109 G N 1.209 109.974 108.800 -0.058 0.000 2.340 109 G HA2 0.309 4.269 3.960 -0.000 0.000 0.299 109 G HA3 0.309 4.269 3.960 -0.000 0.000 0.299 109 G C -1.831 172.997 174.900 -0.120 0.000 1.291 109 G CA -0.886 44.163 45.100 -0.086 0.000 0.841 109 G HN 0.275 nan 8.290 nan 0.000 0.500 110 F N 1.025 121.090 119.950 0.192 0.000 2.404 110 F HA 0.655 5.182 4.527 -0.000 0.000 0.345 110 F C 1.034 177.109 175.800 0.458 0.000 1.110 110 F CA -0.490 57.684 58.000 0.290 0.000 1.130 110 F CB 1.401 40.496 39.000 0.160 0.000 1.129 110 F HN 0.500 nan 8.300 nan 0.000 0.500 111 I N 1.916 122.879 120.570 0.654 0.000 2.846 111 I HA 0.666 4.836 4.170 -0.000 0.000 0.307 111 I C -2.783 173.360 176.117 0.042 0.000 1.053 111 I CA -2.881 58.674 61.300 0.425 0.000 1.050 111 I CB 2.455 40.647 38.000 0.320 0.000 1.239 111 I HN 0.220 nan 8.210 nan 0.000 0.439 112 P HA 0.093 nan 4.420 nan 0.000 0.287 112 P C 0.467 177.376 177.300 -0.652 0.000 1.307 112 P CA -0.240 62.207 63.100 -1.087 0.000 0.777 112 P CB 0.676 31.507 31.700 -1.448 0.000 0.883 113 F N 5.846 125.249 119.950 -0.912 0.000 2.225 113 F HA -0.250 4.277 4.527 0.000 0.000 0.302 113 F C 1.331 176.797 175.800 -0.557 0.000 1.068 113 F CA 1.740 59.092 58.000 -1.080 0.000 1.327 113 F CB -1.144 36.774 39.000 -1.804 0.000 1.043 113 F HN 0.204 nan 8.300 nan 0.000 0.506 114 N N -0.588 117.322 118.700 -1.316 0.000 2.461 114 N HA -0.125 4.615 4.740 -0.000 0.000 0.188 114 N C 0.859 176.128 175.510 -0.402 0.000 1.134 114 N CA 0.352 52.793 53.050 -1.015 0.000 0.878 114 N CB -1.056 36.974 38.487 -0.761 0.000 0.972 114 N HN 0.355 nan 8.380 nan 0.000 0.456 115 F N 1.036 120.703 119.950 -0.473 0.000 2.765 115 F HA 0.191 4.718 4.527 0.000 0.000 0.302 115 F C 1.119 176.779 175.800 -0.233 0.000 1.111 115 F CA -0.450 57.408 58.000 -0.237 0.000 1.359 115 F CB 0.233 39.231 39.000 -0.002 0.000 1.097 115 F HN -0.091 nan 8.300 nan 0.000 0.577 116 V N -2.771 117.050 119.914 -0.156 0.000 3.141 116 V HA 0.991 5.111 4.120 -0.000 0.000 0.312 116 V C -0.718 175.304 176.094 -0.120 0.000 1.157 116 V CA -1.259 60.953 62.300 -0.146 0.000 1.041 116 V CB 1.307 33.042 31.823 -0.148 0.000 1.071 116 V HN -0.087 nan 8.190 nan 0.000 0.441 117 A N 0.806 123.601 122.820 -0.043 0.000 2.549 117 A HA 0.839 5.159 4.320 -0.000 0.000 0.297 117 A C -0.792 176.819 177.584 0.046 0.000 1.061 117 A CA -0.980 51.074 52.037 0.029 0.000 0.690 117 A CB 1.594 20.619 19.000 0.040 0.000 1.287 117 A HN 0.883 nan 8.150 nan 0.000 0.402 118 K N 0.869 121.299 120.400 0.049 0.000 2.466 118 K HA 0.290 4.610 4.320 -0.000 0.000 0.278 118 K C 0.944 177.518 176.600 -0.044 0.000 1.048 118 K CA 1.032 57.271 56.287 -0.081 0.000 1.088 118 K CB 0.576 32.822 32.500 -0.423 0.000 0.884 118 K HN 0.805 nan 8.250 nan 0.000 0.478 119 A N 4.013 126.803 122.820 -0.050 0.000 2.348 119 A HA 0.074 4.394 4.320 -0.000 0.000 0.224 119 A C 0.184 177.753 177.584 -0.024 0.000 1.227 119 A CA -0.212 51.818 52.037 -0.012 0.000 0.885 119 A CB -0.137 18.857 19.000 -0.011 0.000 0.933 119 A HN 0.661 nan 8.150 nan 0.000 0.506 120 N N 1.572 120.221 118.700 -0.084 0.000 2.371 120 N HA 0.140 4.880 4.740 -0.000 0.000 0.243 120 N C 0.450 175.957 175.510 -0.006 0.000 1.287 120 N CA 0.647 53.654 53.050 -0.072 0.000 0.911 120 N CB 0.494 38.900 38.487 -0.136 0.000 1.142 120 N HN 0.411 nan 8.380 nan 0.000 0.451 121 S N -0.166 115.521 115.700 -0.022 0.000 2.592 121 S HA 0.230 4.700 4.470 -0.000 0.000 0.271 121 S C 1.557 176.115 174.600 -0.071 0.000 1.326 121 S CA -0.727 57.454 58.200 -0.032 0.000 1.024 121 S CB 0.664 63.839 63.200 -0.040 0.000 0.921 121 S HN 0.453 nan 8.310 nan 0.000 0.527 122 L N 0.670 121.770 121.223 -0.204 0.000 2.179 122 L HA -0.033 4.307 4.340 -0.000 0.000 0.208 122 L C 2.628 179.275 176.870 -0.372 0.000 1.096 122 L CA 0.787 55.333 54.840 -0.489 0.000 0.779 122 L CB -0.545 40.895 42.059 -1.033 0.000 0.922 122 L HN 0.695 nan 8.230 nan 0.000 0.443 123 E N 0.487 120.600 120.200 -0.145 0.000 2.095 123 E HA -0.255 4.095 4.350 -0.000 0.000 0.212 123 E C -0.008 176.526 176.600 -0.110 0.000 1.044 123 E CA 1.957 58.362 56.400 0.007 0.000 0.857 123 E CB -1.799 27.909 29.700 0.013 0.000 0.764 123 E HN 0.420 nan 8.360 nan 0.000 0.462 124 P HA -0.086 nan 4.420 nan 0.000 0.216 124 P C 0.148 177.276 177.300 -0.286 0.000 1.150 124 P CA 0.742 63.741 63.100 -0.168 0.000 0.837 124 P CB -0.016 31.611 31.700 -0.123 0.000 0.786 125 E N 0.255 120.205 120.200 -0.416 0.000 2.708 125 E HA -0.111 4.239 4.350 -0.000 0.000 0.260 125 E C -1.223 174.909 176.600 -0.779 0.000 0.937 125 E CA -0.514 55.460 56.400 -0.710 0.000 0.953 125 E CB -0.183 28.721 29.700 -1.326 0.000 0.915 125 E HN 0.290 nan 8.360 nan 0.000 0.487 126 P HA -0.123 nan 4.420 nan 0.000 0.222 126 P C 0.914 177.971 177.300 -0.405 0.000 1.147 126 P CA 1.290 64.167 63.100 -0.371 0.000 0.790 126 P CB 0.000 31.624 31.700 -0.127 0.000 0.780 127 W N -2.497 118.644 121.300 -0.266 0.000 3.177 127 W HA 0.353 5.013 4.660 -0.000 0.000 0.309 127 W C -0.108 176.198 176.519 -0.355 0.000 1.224 127 W CA -0.670 56.496 57.345 -0.298 0.000 1.718 127 W CB -0.851 28.481 29.460 -0.212 0.000 1.078 127 W HN -0.244 nan 8.180 nan 0.000 0.618 128 F N 2.106 121.458 119.950 -0.997 0.000 2.397 128 F HA 0.546 5.073 4.527 -0.000 0.000 0.331 128 F C -1.310 173.840 175.800 -1.083 0.000 1.090 128 F CA -1.682 55.888 58.000 -0.716 0.000 1.065 128 F CB 0.810 39.336 39.000 -0.790 0.000 1.184 128 F HN -0.248 nan 8.300 nan 0.000 0.499 129 F N 5.720 125.067 119.950 -1.005 0.000 3.164 129 F HA 0.293 4.820 4.527 -0.000 0.000 0.375 129 F C 0.507 175.858 175.800 -0.747 0.000 1.257 129 F CA -1.074 56.539 58.000 -0.645 0.000 1.171 129 F CB 1.105 39.917 39.000 -0.312 0.000 1.588 129 F HN 0.444 nan 8.300 nan 0.000 0.604 130 K N 0.973 121.064 120.400 -0.515 0.000 1.980 130 K HA -0.119 4.201 4.320 -0.000 0.000 0.229 130 K C 0.332 176.895 176.600 -0.062 0.000 1.026 130 K CA 1.355 57.516 56.287 -0.209 0.000 1.055 130 K CB -0.169 32.356 32.500 0.042 0.000 0.741 130 K HN 0.436 nan 8.250 nan 0.000 0.448 131 N N 2.099 120.795 118.700 -0.006 0.000 2.814 131 N HA -0.000 4.740 4.740 -0.000 0.000 0.304 131 N C -0.689 174.816 175.510 -0.008 0.000 1.211 131 N CA 0.303 53.356 53.050 0.005 0.000 1.158 131 N CB -0.256 38.238 38.487 0.013 0.000 1.458 131 N HN 0.105 nan 8.380 nan 0.000 0.519 132 L N 1.076 122.292 121.223 -0.011 0.000 2.415 132 L HA 0.241 4.581 4.340 -0.000 0.000 0.268 132 L C 0.199 177.070 176.870 0.001 0.000 0.984 132 L CA -0.608 54.221 54.840 -0.019 0.000 0.853 132 L CB 1.381 43.424 42.059 -0.026 0.000 1.215 132 L HN 0.272 nan 8.230 nan 0.000 0.419 133 S N 3.698 119.395 115.700 -0.004 0.000 2.589 133 S HA 0.235 4.705 4.470 -0.000 0.000 0.265 133 S C 1.308 175.921 174.600 0.022 0.000 1.342 133 S CA 0.165 58.368 58.200 0.005 0.000 1.005 133 S CB 0.844 64.040 63.200 -0.006 0.000 0.909 133 S HN 0.819 nan 8.310 nan 0.000 0.555 134 R N 1.240 121.755 120.500 0.025 0.000 2.091 134 R HA -0.172 4.168 4.340 -0.000 0.000 0.238 134 R C 2.239 178.572 176.300 0.056 0.000 1.136 134 R CA 1.985 58.115 56.100 0.051 0.000 0.959 134 R CB -0.434 29.833 30.300 -0.054 0.000 0.856 134 R HN 0.827 nan 8.270 nan 0.000 0.437 135 K N 0.127 120.532 120.400 0.009 0.000 2.057 135 K HA -0.134 4.186 4.320 -0.000 0.000 0.206 135 K C 1.528 178.135 176.600 0.010 0.000 1.050 135 K CA 1.955 58.247 56.287 0.009 0.000 0.935 135 K CB 0.007 32.501 32.500 -0.010 0.000 0.715 135 K HN 0.195 nan 8.250 nan 0.000 0.439 136 D N 0.436 120.833 120.400 -0.005 0.000 2.123 136 D HA -0.165 4.475 4.640 -0.000 0.000 0.196 136 D C 1.781 178.059 176.300 -0.036 0.000 0.992 136 D CA 1.419 55.402 54.000 -0.029 0.000 0.833 136 D CB -0.252 40.522 40.800 -0.043 0.000 0.954 136 D HN 0.378 nan 8.370 nan 0.000 0.455 137 A N 1.174 123.991 122.820 -0.005 0.000 1.877 137 A HA -0.213 4.107 4.320 -0.000 0.000 0.216 137 A C 2.099 179.689 177.584 0.010 0.000 1.186 137 A CA 1.495 53.530 52.037 -0.003 0.000 0.620 137 A CB -0.503 18.536 19.000 0.065 0.000 0.822 137 A HN 0.209 nan 8.150 nan 0.000 0.443 138 E N -1.014 119.225 120.200 0.065 0.000 2.077 138 E HA -0.213 4.137 4.350 -0.000 0.000 0.193 138 E C 2.301 178.914 176.600 0.021 0.000 0.989 138 E CA 1.287 57.726 56.400 0.065 0.000 0.800 138 E CB -0.149 29.622 29.700 0.119 0.000 0.746 138 E HN 0.499 nan 8.360 nan 0.000 0.452 139 R N 1.077 121.580 120.500 0.006 0.000 2.120 139 R HA -0.173 4.167 4.340 -0.000 0.000 0.234 139 R C 2.198 178.480 176.300 -0.030 0.000 1.123 139 R CA 1.445 57.538 56.100 -0.011 0.000 0.975 139 R CB -0.065 30.224 30.300 -0.018 0.000 0.866 139 R HN 0.014 nan 8.270 nan 0.000 0.446 140 Q N -0.127 119.641 119.800 -0.052 0.000 2.049 140 Q HA 0.025 4.365 4.340 -0.000 0.000 0.198 140 Q C 1.892 177.850 176.000 -0.069 0.000 0.971 140 Q CA 1.518 57.268 55.803 -0.089 0.000 0.833 140 Q CB -0.095 28.550 28.738 -0.155 0.000 0.896 140 Q HN 0.390 nan 8.270 nan 0.000 0.434 141 L N -0.262 120.934 121.223 -0.046 0.000 2.201 141 L HA -0.116 4.224 4.340 -0.000 0.000 0.212 141 L C 1.754 178.628 176.870 0.006 0.000 1.105 141 L CA 0.653 55.482 54.840 -0.019 0.000 0.775 141 L CB -0.152 41.907 42.059 -0.001 0.000 0.913 141 L HN 0.263 nan 8.230 nan 0.000 0.440 142 L N -0.585 120.643 121.223 0.008 0.000 2.509 142 L HA 0.143 4.483 4.340 -0.000 0.000 0.222 142 L C 1.327 178.204 176.870 0.012 0.000 1.123 142 L CA -0.498 54.356 54.840 0.024 0.000 0.856 142 L CB -0.280 41.794 42.059 0.026 0.000 0.985 142 L HN 0.101 nan 8.230 nan 0.000 0.456 143 A N 1.416 124.231 122.820 -0.009 0.000 2.462 143 A HA 0.317 4.637 4.320 -0.000 0.000 0.243 143 A C -2.000 175.576 177.584 -0.013 0.000 1.076 143 A CA -1.092 50.935 52.037 -0.016 0.000 0.773 143 A CB -0.519 18.459 19.000 -0.036 0.000 1.010 143 A HN -0.029 nan 8.150 nan 0.000 0.493 144 P HA 0.117 nan 4.420 nan 0.000 0.266 144 P C 0.785 178.073 177.300 -0.019 0.000 1.193 144 P CA 1.515 64.608 63.100 -0.012 0.000 0.770 144 P CB 0.551 32.245 31.700 -0.010 0.000 0.836 145 G N 0.662 109.449 108.800 -0.021 0.000 2.159 145 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.227 145 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.227 145 G C -0.054 174.831 174.900 -0.024 0.000 0.986 145 G CA -0.320 44.765 45.100 -0.024 0.000 0.651 145 G HN 0.643 nan 8.290 nan 0.000 0.523 146 N N -0.183 118.503 118.700 -0.024 0.000 2.405 146 N HA 0.841 5.581 4.740 -0.000 0.000 0.285 146 N C 0.276 175.764 175.510 -0.036 0.000 1.262 146 N CA 0.298 53.337 53.050 -0.018 0.000 0.773 146 N CB 2.035 40.519 38.487 -0.006 0.000 1.490 146 N HN 0.465 nan 8.380 nan 0.000 0.486 147 T N -3.207 111.322 114.554 -0.042 0.000 2.584 147 T HA 0.378 4.728 4.350 -0.000 0.000 0.273 147 T C -0.637 174.062 174.700 -0.002 0.000 0.978 147 T CA -0.635 61.376 62.100 -0.149 0.000 1.159 147 T CB 0.027 68.672 68.868 -0.371 0.000 1.556 147 T HN 0.464 nan 8.240 nan 0.000 0.472 148 H N 0.483 119.597 119.070 0.073 0.000 2.955 148 H HA 0.456 5.012 4.556 -0.000 0.000 0.290 148 H C 1.438 176.821 175.328 0.091 0.000 1.047 148 H CA 0.515 56.618 56.048 0.092 0.000 1.484 148 H CB 0.157 29.964 29.762 0.076 0.000 1.501 148 H HN 1.176 nan 8.280 nan 0.000 0.521 149 G N 2.464 111.397 108.800 0.221 0.000 2.218 149 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.216 149 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.216 149 G C 0.398 175.471 174.900 0.288 0.000 0.994 149 G CA -0.144 45.068 45.100 0.187 0.000 0.637 149 G HN 0.576 nan 8.290 nan 0.000 0.505 150 S N 0.972 116.815 115.700 0.238 0.000 2.549 150 S HA 0.643 5.113 4.470 -0.000 0.000 0.283 150 S C -0.075 174.708 174.600 0.304 0.000 1.320 150 S CA 0.764 59.099 58.200 0.224 0.000 1.058 150 S CB 0.269 63.526 63.200 0.094 0.000 0.882 150 S HN 1.310 nan 8.310 nan 0.000 0.498 151 F N 1.248 121.245 119.950 0.077 0.000 2.923 151 F HA 0.869 5.396 4.527 -0.000 0.000 0.323 151 F C -1.550 174.341 175.800 0.152 0.000 1.189 151 F CA -1.645 56.400 58.000 0.076 0.000 0.930 151 F CB 0.700 39.723 39.000 0.038 0.000 1.414 151 F HN 0.468 nan 8.300 nan 0.000 0.496 152 L N -0.680 120.615 121.223 0.120 0.000 2.921 152 L HA 0.688 5.028 4.340 -0.000 0.000 0.261 152 L C -2.081 174.972 176.870 0.304 0.000 0.984 152 L CA -0.978 53.961 54.840 0.164 0.000 0.951 152 L CB 1.697 43.893 42.059 0.228 0.000 1.495 152 L HN 0.759 nan 8.230 nan 0.000 0.414 153 I N 1.351 122.143 120.570 0.370 0.000 2.406 153 I HA 0.702 4.872 4.170 -0.000 0.000 0.290 153 I C -0.256 175.985 176.117 0.207 0.000 0.999 153 I CA -0.569 60.932 61.300 0.334 0.000 1.124 153 I CB 1.778 40.034 38.000 0.428 0.000 1.289 153 I HN 0.857 nan 8.210 nan 0.000 0.441 154 R N 3.509 124.132 120.500 0.206 0.000 2.950 154 R HA 0.697 5.037 4.340 -0.000 0.000 0.253 154 R C -0.955 175.520 176.300 0.290 0.000 1.168 154 R CA -1.051 55.112 56.100 0.104 0.000 1.014 154 R CB 1.075 31.429 30.300 0.090 0.000 1.228 154 R HN 0.313 nan 8.270 nan 0.000 0.487 155 E N 0.646 120.966 120.200 0.200 0.000 2.331 155 E HA 0.117 4.467 4.350 -0.000 0.000 0.272 155 E C -0.708 175.940 176.600 0.081 0.000 1.036 155 E CA -0.172 56.326 56.400 0.163 0.000 0.864 155 E CB 1.429 31.184 29.700 0.092 0.000 1.035 155 E HN 0.408 nan 8.360 nan 0.000 0.408 156 S N 1.812 117.523 115.700 0.018 0.000 2.549 156 S HA 0.007 4.477 4.470 -0.000 0.000 0.279 156 S C 0.689 175.289 174.600 0.000 0.000 1.321 156 S CA -0.148 58.066 58.200 0.022 0.000 1.054 156 S CB 0.590 63.792 63.200 0.003 0.000 0.899 156 S HN 0.532 nan 8.310 nan 0.000 0.497 157 E N 2.382 122.585 120.200 0.005 0.000 2.170 157 E HA -0.010 4.340 4.350 -0.000 0.000 0.191 157 E C 1.528 178.119 176.600 -0.014 0.000 0.981 157 E CA 0.658 57.054 56.400 -0.007 0.000 0.830 157 E CB 0.095 29.787 29.700 -0.013 0.000 0.775 157 E HN 0.622 nan 8.360 nan 0.000 0.470 158 S N 0.013 115.705 115.700 -0.014 0.000 2.558 158 S HA 0.037 4.507 4.470 -0.000 0.000 0.217 158 S C 0.206 174.798 174.600 -0.014 0.000 0.975 158 S CA 0.365 58.556 58.200 -0.015 0.000 0.912 158 S CB 0.531 63.721 63.200 -0.016 0.000 0.776 158 S HN 0.052 nan 8.310 nan 0.000 0.526 159 T N 2.074 116.617 114.554 -0.018 0.000 3.186 159 T HA 0.512 4.862 4.350 -0.000 0.000 0.320 159 T C -0.544 174.129 174.700 -0.046 0.000 0.955 159 T CA -0.691 61.394 62.100 -0.025 0.000 1.030 159 T CB 1.405 70.262 68.868 -0.019 0.000 1.013 159 T HN 0.157 nan 8.240 nan 0.000 0.454 160 A N 1.745 124.542 122.820 -0.040 0.000 2.484 160 A HA 0.609 4.929 4.320 -0.000 0.000 0.268 160 A C 1.507 179.050 177.584 -0.068 0.000 1.114 160 A CA 0.634 52.641 52.037 -0.050 0.000 0.780 160 A CB -0.757 18.226 19.000 -0.028 0.000 1.061 160 A HN 1.838 nan 8.150 nan 0.000 0.505 161 G N 1.837 110.564 108.800 -0.122 0.000 2.184 161 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.206 161 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.206 161 G C 0.319 175.081 174.900 -0.230 0.000 0.995 161 G CA 0.204 45.221 45.100 -0.139 0.000 0.651 161 G HN 1.093 nan 8.290 nan 0.000 0.511 162 S N -0.797 114.734 115.700 -0.282 0.000 2.726 162 S HA 0.933 5.403 4.470 -0.000 0.000 0.308 162 S C -0.779 173.517 174.600 -0.508 0.000 1.115 162 S CA -0.573 57.468 58.200 -0.265 0.000 0.965 162 S CB 1.564 64.729 63.200 -0.058 0.000 1.145 162 S HN 0.297 nan 8.310 nan 0.000 0.532 163 F N 0.521 120.555 119.950 0.141 0.000 2.618 163 F HA 0.695 5.222 4.527 0.000 0.000 0.332 163 F C 0.358 176.224 175.800 0.109 0.000 1.061 163 F CA -0.608 57.472 58.000 0.133 0.000 0.974 163 F CB 1.828 40.895 39.000 0.113 0.000 1.310 163 F HN 0.387 nan 8.300 nan 0.000 0.491 164 S N 1.154 117.053 115.700 0.333 0.000 2.549 164 S HA 0.637 5.107 4.470 -0.000 0.000 0.280 164 S C -1.852 172.887 174.600 0.230 0.000 1.109 164 S CA -0.547 57.795 58.200 0.237 0.000 0.905 164 S CB 2.221 65.545 63.200 0.206 0.000 1.081 164 S HN 0.492 nan 8.310 nan 0.000 0.477 165 L N 2.421 123.765 121.223 0.202 0.000 2.296 165 L HA 0.704 5.044 4.340 -0.000 0.000 0.286 165 L C -0.669 176.312 176.870 0.184 0.000 1.023 165 L CA 0.252 55.199 54.840 0.179 0.000 0.812 165 L CB 1.265 43.378 42.059 0.090 0.000 1.223 165 L HN 0.612 nan 8.230 nan 0.000 0.421 166 S N 4.021 119.803 115.700 0.136 0.000 2.473 166 S HA 0.787 5.257 4.470 -0.000 0.000 0.307 166 S C -1.114 173.541 174.600 0.092 0.000 1.094 166 S CA -0.558 57.622 58.200 -0.033 0.000 1.070 166 S CB 1.771 64.917 63.200 -0.090 0.000 1.019 166 S HN 0.629 nan 8.310 nan 0.000 0.480 167 V N 4.246 124.196 119.914 0.061 0.000 2.808 167 V HA 0.570 4.690 4.120 -0.000 0.000 0.308 167 V C -0.761 175.394 176.094 0.102 0.000 1.099 167 V CA -0.962 61.434 62.300 0.159 0.000 0.920 167 V CB 1.852 33.788 31.823 0.189 0.000 1.014 167 V HN 0.889 nan 8.190 nan 0.000 0.425 168 R N 3.795 124.374 120.500 0.131 0.000 2.298 168 R HA 0.411 4.751 4.340 -0.000 0.000 0.310 168 R C -0.936 175.466 176.300 0.171 0.000 1.068 168 R CA 0.051 56.228 56.100 0.128 0.000 0.957 168 R CB 0.978 31.360 30.300 0.136 0.000 1.003 168 R HN 0.973 nan 8.270 nan 0.000 0.454 169 D N 2.306 122.794 120.400 0.147 0.000 2.533 169 D HA 0.337 4.977 4.640 -0.000 0.000 0.247 169 D C -1.787 174.600 176.300 0.144 0.000 1.056 169 D CA -0.521 53.566 54.000 0.144 0.000 1.054 169 D CB 1.147 42.002 40.800 0.093 0.000 1.400 169 D HN 0.324 nan 8.370 nan 0.000 0.533 170 F N 1.217 121.096 119.950 -0.118 0.000 2.518 170 F HA 0.396 4.923 4.527 0.000 0.000 0.323 170 F C -0.897 174.833 175.800 -0.118 0.000 1.129 170 F CA -0.699 57.194 58.000 -0.178 0.000 0.920 170 F CB 1.568 40.263 39.000 -0.508 0.000 1.160 170 F HN 0.277 nan 8.300 nan 0.000 0.440 171 D N 2.665 122.643 120.400 -0.704 0.000 2.384 171 D HA 0.260 4.900 4.640 -0.000 0.000 0.250 171 D C 0.408 176.366 176.300 -0.570 0.000 1.029 171 D CA -0.309 53.426 54.000 -0.441 0.000 0.990 171 D CB 1.476 42.100 40.800 -0.293 0.000 1.175 171 D HN 0.508 nan 8.370 nan 0.000 0.532 172 Q N 0.819 120.490 119.800 -0.216 0.000 2.302 172 Q HA 0.067 4.407 4.340 -0.000 0.000 0.202 172 Q C 0.892 176.826 176.000 -0.110 0.000 0.936 172 Q CA 0.993 56.740 55.803 -0.093 0.000 0.886 172 Q CB -0.321 28.413 28.738 -0.006 0.000 0.986 172 Q HN 0.576 nan 8.270 nan 0.000 0.487 173 N N 0.920 119.541 118.700 -0.132 0.000 2.409 173 N HA -0.041 4.699 4.740 -0.000 0.000 0.174 173 N C 1.151 176.590 175.510 -0.118 0.000 1.037 173 N CA 0.528 53.521 53.050 -0.095 0.000 0.898 173 N CB 0.273 38.718 38.487 -0.069 0.000 1.010 173 N HN 0.305 nan 8.380 nan 0.000 0.445 174 Q N 0.369 120.058 119.800 -0.186 0.000 2.112 174 Q HA 0.308 4.648 4.340 -0.000 0.000 0.222 174 Q C 0.836 176.673 176.000 -0.272 0.000 0.798 174 Q CA -0.062 55.639 55.803 -0.170 0.000 1.060 174 Q CB 0.919 29.582 28.738 -0.124 0.000 1.184 174 Q HN 0.120 nan 8.270 nan 0.000 0.475 175 G N 2.639 111.127 108.800 -0.520 0.000 2.685 175 G HA2 -0.392 3.568 3.960 -0.000 0.000 0.329 175 G HA3 -0.392 3.568 3.960 -0.000 0.000 0.329 175 G C -0.168 174.259 174.900 -0.788 0.000 1.271 175 G CA 0.615 45.096 45.100 -1.031 0.000 1.003 175 G HN 0.454 nan 8.290 nan 0.000 0.549 176 E N 0.977 121.064 120.200 -0.189 0.000 2.493 176 E HA 0.406 4.756 4.350 -0.000 0.000 0.255 176 E C 0.696 177.280 176.600 -0.026 0.000 0.999 176 E CA 0.810 57.245 56.400 0.058 0.000 0.934 176 E CB 0.675 30.470 29.700 0.158 0.000 0.940 176 E HN 1.267 nan 8.360 nan 0.000 0.473 177 V N 0.526 120.436 119.914 -0.007 0.000 3.160 177 V HA 0.720 4.840 4.120 -0.000 0.000 0.310 177 V C -0.551 175.556 176.094 0.023 0.000 1.181 177 V CA -1.108 61.184 62.300 -0.014 0.000 1.047 177 V CB 2.408 34.197 31.823 -0.056 0.000 1.068 177 V HN 0.177 nan 8.190 nan 0.000 0.441 178 V N 1.875 121.798 119.914 0.015 0.000 2.419 178 V HA 0.445 4.565 4.120 -0.000 0.000 0.287 178 V C -0.023 176.032 176.094 -0.065 0.000 1.017 178 V CA -0.630 61.658 62.300 -0.019 0.000 0.844 178 V CB 1.329 33.147 31.823 -0.009 0.000 1.011 178 V HN 0.947 nan 8.190 nan 0.000 0.429 179 K N 3.855 124.189 120.400 -0.109 0.000 2.118 179 K HA 0.574 4.894 4.320 -0.000 0.000 0.264 179 K C -0.700 175.673 176.600 -0.378 0.000 1.000 179 K CA -0.679 55.494 56.287 -0.189 0.000 0.929 179 K CB 0.988 33.384 32.500 -0.174 0.000 1.021 179 K HN 0.656 nan 8.250 nan 0.000 0.463 180 H N 1.987 120.864 119.070 -0.322 0.000 2.658 180 H HA 0.220 4.776 4.556 0.000 0.000 0.337 180 H C -1.176 173.959 175.328 -0.322 0.000 1.009 180 H CA -0.584 55.354 56.048 -0.184 0.000 1.231 180 H CB 0.957 30.663 29.762 -0.094 0.000 1.508 180 H HN 0.488 nan 8.280 nan 0.000 0.517 181 Y N 1.328 121.675 120.300 0.078 0.000 2.364 181 Y HA 0.180 4.730 4.550 -0.000 0.000 0.340 181 Y C 0.579 176.508 175.900 0.048 0.000 0.975 181 Y CA -0.890 57.232 58.100 0.036 0.000 1.089 181 Y CB 1.491 39.930 38.460 -0.036 0.000 1.192 181 Y HN 0.296 nan 8.280 nan 0.000 0.454 182 K N 3.864 124.370 120.400 0.176 0.000 2.322 182 K HA 0.354 4.674 4.320 -0.000 0.000 0.283 182 K C -0.846 175.811 176.600 0.094 0.000 1.042 182 K CA -0.039 56.318 56.287 0.116 0.000 0.958 182 K CB 0.450 32.991 32.500 0.068 0.000 0.984 182 K HN 0.757 nan 8.250 nan 0.000 0.473 183 I N 6.111 126.743 120.570 0.103 0.000 2.330 183 I HA 0.230 4.400 4.170 -0.000 0.000 0.286 183 I C 0.758 176.911 176.117 0.061 0.000 1.025 183 I CA -0.537 60.822 61.300 0.097 0.000 1.197 183 I CB 0.941 39.053 38.000 0.187 0.000 1.358 183 I HN 0.316 nan 8.210 nan 0.000 0.467 184 R N 4.572 124.964 120.500 -0.179 0.000 2.615 184 R HA 0.350 4.690 4.340 -0.000 0.000 0.270 184 R C -0.306 175.916 176.300 -0.130 0.000 1.081 184 R CA -0.687 55.237 56.100 -0.292 0.000 1.154 184 R CB 0.655 30.499 30.300 -0.759 0.000 1.063 184 R HN 0.522 nan 8.270 nan 0.000 0.519 185 N N 0.693 119.369 118.700 -0.040 0.000 2.477 185 N HA 0.344 5.084 4.740 -0.000 0.000 0.284 185 N C -0.818 174.704 175.510 0.020 0.000 1.182 185 N CA -0.552 52.479 53.050 -0.031 0.000 0.949 185 N CB 1.190 39.664 38.487 -0.022 0.000 1.204 185 N HN 0.131 nan 8.380 nan 0.000 0.526 186 L N 0.736 121.920 121.223 -0.065 0.000 2.303 186 L HA 0.319 4.659 4.340 -0.000 0.000 0.266 186 L C 1.231 178.076 176.870 -0.042 0.000 1.011 186 L CA -0.361 54.487 54.840 0.014 0.000 0.818 186 L CB 1.209 43.274 42.059 0.010 0.000 1.326 186 L HN 0.455 nan 8.230 nan 0.000 0.435 187 D N 0.555 120.946 120.400 -0.015 0.000 2.251 187 D HA -0.226 4.414 4.640 -0.000 0.000 0.215 187 D C 0.593 176.872 176.300 -0.035 0.000 1.047 187 D CA 1.763 55.751 54.000 -0.020 0.000 0.920 187 D CB -0.019 40.773 40.800 -0.013 0.000 1.186 187 D HN 0.537 nan 8.370 nan 0.000 0.482 188 N N 0.909 119.590 118.700 -0.032 0.000 3.115 188 N HA 0.249 4.989 4.740 -0.000 0.000 0.305 188 N C -0.089 175.391 175.510 -0.050 0.000 1.305 188 N CA 0.617 53.650 53.050 -0.030 0.000 1.154 188 N CB -0.439 38.039 38.487 -0.016 0.000 1.454 188 N HN 0.416 nan 8.380 nan 0.000 0.551 189 G N -0.748 108.000 108.800 -0.087 0.000 2.781 189 G HA2 0.377 4.337 3.960 -0.000 0.000 0.683 189 G HA3 0.377 4.337 3.960 -0.000 0.000 0.683 189 G C -0.008 174.763 174.900 -0.215 0.000 1.390 189 G CA -0.423 44.583 45.100 -0.158 0.000 0.850 189 G HN 1.155 nan 8.290 nan 0.000 0.557 190 G N -1.743 106.805 108.800 -0.420 0.000 2.459 190 G HA2 0.599 4.559 3.960 -0.000 0.000 0.685 190 G HA3 0.599 4.559 3.960 -0.000 0.000 0.685 190 G C -0.822 173.713 174.900 -0.609 0.000 1.303 190 G CA 0.064 44.992 45.100 -0.286 0.000 0.907 190 G HN 1.811 nan 8.290 nan 0.000 0.632 191 F N -0.502 119.594 119.950 0.243 0.000 2.685 191 F HA 0.904 5.431 4.527 0.000 0.000 0.315 191 F C -0.033 176.002 175.800 0.392 0.000 1.126 191 F CA -0.528 57.620 58.000 0.246 0.000 0.950 191 F CB 2.399 41.521 39.000 0.205 0.000 1.360 191 F HN 1.098 nan 8.300 nan 0.000 0.469 192 Y N -1.254 119.291 120.300 0.410 0.000 2.583 192 Y HA 0.580 5.130 4.550 -0.000 0.000 0.330 192 Y C -1.330 174.726 175.900 0.260 0.000 1.185 192 Y CA -1.277 57.019 58.100 0.327 0.000 1.107 192 Y CB 0.482 39.029 38.460 0.145 0.000 1.344 192 Y HN 0.489 nan 8.280 nan 0.000 0.463 193 I N 0.989 121.776 120.570 0.362 0.000 3.445 193 I HA 0.154 4.324 4.170 -0.000 0.000 0.288 193 I C 0.488 176.788 176.117 0.306 0.000 1.198 193 I CA 0.510 61.915 61.300 0.176 0.000 1.417 193 I CB 0.814 38.814 38.000 -0.000 0.000 1.205 193 I HN 0.592 nan 8.210 nan 0.000 0.448 194 S N 1.324 117.282 115.700 0.431 0.000 2.561 194 S HA 0.378 4.848 4.470 -0.000 0.000 0.303 194 S C -2.070 172.671 174.600 0.234 0.000 1.110 194 S CA -1.565 56.827 58.200 0.321 0.000 1.034 194 S CB 1.544 64.881 63.200 0.228 0.000 1.010 194 S HN -0.087 nan 8.310 nan 0.000 0.482 195 P HA -0.058 nan 4.420 nan 0.000 0.236 195 P C 0.846 178.033 177.300 -0.188 0.000 1.172 195 P CA 0.311 63.242 63.100 -0.282 0.000 0.759 195 P CB -0.021 31.555 31.700 -0.207 0.000 0.843 196 R N 0.422 120.876 120.500 -0.076 0.000 2.161 196 R HA 0.056 4.396 4.340 -0.000 0.000 0.213 196 R C 0.151 176.356 176.300 -0.158 0.000 1.055 196 R CA 0.708 56.757 56.100 -0.084 0.000 0.996 196 R CB -0.067 30.224 30.300 -0.015 0.000 0.901 196 R HN 0.115 nan 8.270 nan 0.000 0.456 197 I N 0.787 121.241 120.570 -0.194 0.000 2.534 197 I HA 0.274 4.444 4.170 -0.000 0.000 0.288 197 I C -0.454 175.331 176.117 -0.553 0.000 1.077 197 I CA -0.864 60.178 61.300 -0.430 0.000 1.051 197 I CB 2.184 39.849 38.000 -0.558 0.000 1.234 197 I HN -0.058 nan 8.210 nan 0.000 0.425 198 T N 0.833 114.996 114.554 -0.652 0.000 2.948 198 T HA 0.858 5.208 4.350 -0.000 0.000 0.285 198 T C -0.723 173.482 174.700 -0.825 0.000 1.019 198 T CA -0.712 61.098 62.100 -0.484 0.000 1.013 198 T CB 1.506 70.228 68.868 -0.245 0.000 1.117 198 T HN 0.213 nan 8.240 nan 0.000 0.533 199 F N 0.408 120.417 119.950 0.100 0.000 2.608 199 F HA 0.457 4.984 4.527 -0.000 0.000 0.309 199 F C -1.870 174.006 175.800 0.127 0.000 1.103 199 F CA -2.299 55.759 58.000 0.096 0.000 0.954 199 F CB 2.116 41.204 39.000 0.147 0.000 1.267 199 F HN 0.338 nan 8.300 nan 0.000 0.444 200 P HA 0.105 nan 4.420 nan 0.000 0.221 200 P C 0.313 177.788 177.300 0.292 0.000 1.150 200 P CA 1.082 64.284 63.100 0.171 0.000 0.800 200 P CB 0.821 32.564 31.700 0.071 0.000 0.787 201 G N -1.536 107.509 108.800 0.408 0.000 2.608 201 G HA2 0.347 4.307 3.960 -0.000 0.000 0.291 201 G HA3 0.347 4.307 3.960 -0.000 0.000 0.291 201 G C 0.228 175.226 174.900 0.164 0.000 1.425 201 G CA -0.659 44.722 45.100 0.467 0.000 0.787 201 G HN -0.033 nan 8.290 nan 0.000 0.484 202 L N 0.145 121.202 121.223 -0.277 0.000 2.191 202 L HA -0.074 4.266 4.340 -0.000 0.000 0.212 202 L C 2.555 179.193 176.870 -0.386 0.000 1.103 202 L CA 0.853 55.380 54.840 -0.521 0.000 0.769 202 L CB -0.430 41.187 42.059 -0.736 0.000 0.908 202 L HN 0.563 nan 8.230 nan 0.000 0.438 203 H N 0.341 119.396 119.070 -0.025 0.000 2.293 203 H HA -0.149 4.407 4.556 -0.000 0.000 0.300 203 H C 2.237 177.522 175.328 -0.072 0.000 1.082 203 H CA 1.715 57.809 56.048 0.076 0.000 1.308 203 H CB -0.087 29.771 29.762 0.161 0.000 1.375 203 H HN 0.304 nan 8.280 nan 0.000 0.495 204 E N 0.988 121.247 120.200 0.097 0.000 2.118 204 E HA -0.118 4.232 4.350 -0.000 0.000 0.195 204 E C 2.443 178.778 176.600 -0.441 0.000 0.992 204 E CA 0.402 56.809 56.400 0.012 0.000 0.804 204 E CB -0.486 29.322 29.700 0.181 0.000 0.741 204 E HN 0.323 nan 8.360 nan 0.000 0.458 205 L N -0.041 120.737 121.223 -0.740 0.000 2.017 205 L HA -0.190 4.150 4.340 -0.000 0.000 0.208 205 L C 2.033 178.492 176.870 -0.685 0.000 1.073 205 L CA 1.157 55.188 54.840 -1.349 0.000 0.745 205 L CB -0.131 41.524 42.059 -0.674 0.000 0.894 205 L HN 0.045 nan 8.230 nan 0.000 0.432 206 V N 0.071 119.647 119.914 -0.563 0.000 2.343 206 V HA -0.279 3.841 4.120 -0.000 0.000 0.247 206 V C 2.717 178.604 176.094 -0.345 0.000 1.051 206 V CA 2.083 64.054 62.300 -0.548 0.000 1.036 206 V CB -0.827 30.418 31.823 -0.965 0.000 0.654 206 V HN 0.512 nan 8.190 nan 0.000 0.451 207 R N -0.372 119.993 120.500 -0.224 0.000 2.083 207 R HA -0.264 4.076 4.340 -0.000 0.000 0.237 207 R C 2.411 178.636 176.300 -0.124 0.000 1.137 207 R CA 2.437 58.484 56.100 -0.089 0.000 0.951 207 R CB -0.447 29.872 30.300 0.032 0.000 0.851 207 R HN 0.722 nan 8.270 nan 0.000 0.434 208 H N -0.684 118.233 119.070 -0.256 0.000 2.293 208 H HA -0.153 4.403 4.556 0.000 0.000 0.300 208 H C 1.124 176.251 175.328 -0.335 0.000 1.082 208 H CA 2.168 58.057 56.048 -0.264 0.000 1.308 208 H CB -0.368 29.226 29.762 -0.281 0.000 1.375 208 H HN 0.257 nan 8.280 nan 0.000 0.495 209 Y N 0.422 120.488 120.300 -0.389 0.000 2.578 209 Y HA -0.009 4.541 4.550 -0.000 0.000 0.297 209 Y C 2.326 177.979 175.900 -0.412 0.000 1.176 209 Y CA 1.058 58.907 58.100 -0.417 0.000 1.315 209 Y CB -0.201 38.057 38.460 -0.337 0.000 1.031 209 Y HN 0.507 nan 8.280 nan 0.000 0.524 210 T N -5.143 109.248 114.554 -0.271 0.000 3.040 210 T HA 0.032 4.382 4.350 -0.000 0.000 0.252 210 T C 1.310 175.910 174.700 -0.167 0.000 1.064 210 T CA 0.684 62.649 62.100 -0.225 0.000 1.110 210 T CB -0.182 68.585 68.868 -0.169 0.000 0.921 210 T HN 0.113 nan 8.240 nan 0.000 0.480 211 N N 1.760 120.341 118.700 -0.199 0.000 2.280 211 N HA 0.572 5.312 4.740 -0.000 0.000 0.192 211 N C -0.144 175.249 175.510 -0.194 0.000 1.109 211 N CA 0.335 53.291 53.050 -0.156 0.000 0.855 211 N CB 0.792 39.207 38.487 -0.120 0.000 0.974 211 N HN 0.632 nan 8.380 nan 0.000 0.482 212 A N -0.102 122.543 122.820 -0.291 0.000 2.547 212 A HA 0.427 4.747 4.320 -0.000 0.000 0.300 212 A C -1.042 176.393 177.584 -0.248 0.000 1.061 212 A CA -0.866 51.014 52.037 -0.262 0.000 0.808 212 A CB 0.326 19.149 19.000 -0.294 0.000 1.304 212 A HN 0.065 nan 8.150 nan 0.000 0.393 213 S N 1.049 116.704 115.700 -0.076 0.000 2.567 213 S HA 0.482 4.952 4.470 -0.000 0.000 0.262 213 S C -0.642 174.015 174.600 0.094 0.000 1.237 213 S CA -0.203 58.027 58.200 0.050 0.000 1.093 213 S CB -0.120 63.083 63.200 0.006 0.000 1.095 213 S HN 0.713 nan 8.310 nan 0.000 0.489 214 D N 0.833 121.345 120.400 0.186 0.000 2.563 214 D HA 0.552 5.192 4.640 -0.000 0.000 0.222 214 D C 1.200 177.623 176.300 0.204 0.000 1.145 214 D CA -0.250 53.855 54.000 0.176 0.000 1.001 214 D CB 0.111 41.017 40.800 0.177 0.000 1.049 214 D HN 0.632 nan 8.370 nan 0.000 0.515 215 G N 1.158 110.026 108.800 0.114 0.000 2.796 215 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.198 215 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.198 215 G C 0.099 175.003 174.900 0.006 0.000 1.062 215 G CA -0.593 44.552 45.100 0.075 0.000 0.752 215 G HN 0.416 nan 8.290 nan 0.000 0.487 216 L N 1.540 122.699 121.223 -0.105 0.000 2.461 216 L HA 0.217 4.557 4.340 -0.000 0.000 0.272 216 L C 1.694 178.559 176.870 -0.009 0.000 1.197 216 L CA -0.373 54.333 54.840 -0.224 0.000 0.836 216 L CB 0.938 42.766 42.059 -0.385 0.000 1.105 216 L HN 0.319 nan 8.230 nan 0.000 0.477 217 C N 0.790 120.145 119.300 0.092 0.000 2.546 217 C HA 0.098 4.558 4.460 -0.000 0.000 0.275 217 C C 0.799 175.826 174.990 0.062 0.000 1.393 217 C CA 0.149 59.222 59.018 0.092 0.000 1.703 217 C CB -1.912 25.902 27.740 0.124 0.000 1.710 217 C HN 0.919 nan 8.230 nan 0.000 0.581 218 T N -2.426 112.147 114.554 0.031 0.000 2.907 218 T HA 0.343 4.693 4.350 -0.000 0.000 0.344 218 T C -1.010 173.673 174.700 -0.029 0.000 1.675 218 T CA -0.835 61.279 62.100 0.022 0.000 1.076 218 T CB 1.083 69.987 68.868 0.061 0.000 1.483 218 T HN 0.130 nan 8.240 nan 0.000 0.487 219 R N 0.764 121.245 120.500 -0.032 0.000 2.390 219 R HA 0.468 4.808 4.340 -0.000 0.000 0.291 219 R C 0.157 176.376 176.300 -0.135 0.000 1.070 219 R CA -0.681 55.369 56.100 -0.083 0.000 1.014 219 R CB 0.341 30.601 30.300 -0.066 0.000 1.007 219 R HN 0.560 nan 8.270 nan 0.000 0.466 220 L N 3.992 125.032 121.223 -0.305 0.000 2.574 220 L HA -0.020 4.320 4.340 -0.000 0.000 0.281 220 L C 1.435 178.146 176.870 -0.266 0.000 1.212 220 L CA -0.022 54.458 54.840 -0.600 0.000 1.082 220 L CB -0.146 41.043 42.059 -1.450 0.000 1.362 220 L HN 0.856 nan 8.230 nan 0.000 0.451 221 S N 3.009 118.717 115.700 0.013 0.000 2.387 221 S HA -0.053 4.417 4.470 -0.000 0.000 0.226 221 S C 0.762 175.502 174.600 0.233 0.000 1.026 221 S CA 0.124 58.385 58.200 0.102 0.000 0.972 221 S CB 0.083 63.338 63.200 0.091 0.000 0.814 221 S HN 0.769 nan 8.310 nan 0.000 0.477 222 R N 0.108 120.861 120.500 0.422 0.000 2.563 222 R HA 0.468 4.808 4.340 -0.000 0.000 0.262 222 R C -3.570 172.866 176.300 0.227 0.000 1.128 222 R CA -1.902 54.403 56.100 0.341 0.000 0.969 222 R CB 0.582 30.977 30.300 0.159 0.000 1.251 222 R HN 0.006 nan 8.270 nan 0.000 0.442 223 P HA -0.047 nan 4.420 nan 0.000 0.269 223 P C 0.190 177.374 177.300 -0.193 0.000 1.209 223 P CA -0.353 62.438 63.100 -0.516 0.000 0.776 223 P CB 0.754 32.330 31.700 -0.207 0.000 0.876 224 C N 2.955 122.142 119.300 -0.187 0.000 2.550 224 C HA -0.029 4.431 4.460 -0.000 0.000 0.406 224 C C 0.591 175.555 174.990 -0.044 0.000 1.366 224 C CA 0.712 59.680 59.018 -0.084 0.000 1.712 224 C CB -1.418 26.252 27.740 -0.116 0.000 2.613 224 C HN 0.529 nan 8.230 nan 0.000 0.608 225 Q N 2.246 122.011 119.800 -0.059 0.000 2.312 225 Q HA 0.548 4.888 4.340 -0.000 0.000 0.263 225 Q C 0.295 176.246 176.000 -0.082 0.000 0.995 225 Q CA -0.093 55.683 55.803 -0.045 0.000 0.853 225 Q CB 1.942 30.664 28.738 -0.026 0.000 1.300 225 Q HN 0.911 nan 8.270 nan 0.000 0.448 226 T N 0.000 114.508 114.554 -0.077 0.000 3.816 226 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 226 T CA 0.000 62.043 62.100 -0.095 0.000 1.349 226 T CB 0.000 68.809 68.868 -0.098 0.000 0.612 226 T HN 0.000 nan 8.240 nan 0.000 0.658