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 2btj_1_B DATA FIRST_RESID 1 DATA SEQUENCE GGAIKPDMKI NLRMEGNVNG HHFVIDGDGT GKPFEGKQSM DLEVKEGGPL DATA SEQUENCE PFAFDILTTA XXXXNRVFAE YPDHIQDYFK QSFPKGYSWE RSLTFEDGGI DATA SEQUENCE CIARNDITME GDTFYNKVRF HGVNFPANGP VMQKKTLKWE PSTEKMYVRD DATA SEQUENCE GVLTGDITMA LLLEGNAHYR CDFRTTYKAK EKGVKLPGYH FVDHCIEILS DATA SEQUENCE HDKDYNKVKL YEHAVAHSGL PD 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 1 G C 0.000 174.969 174.900 0.116 0.000 0.946 1 G CA 0.000 45.196 45.100 0.159 0.000 0.502 2 G N 1.079 109.929 108.800 0.082 0.000 5.229 2 G HA2 -0.083 3.875 3.960 -0.002 0.000 0.250 2 G HA3 -0.083 3.875 3.960 -0.002 0.000 0.250 2 G C 1.943 176.892 174.900 0.081 0.000 1.380 2 G CA 2.577 47.713 45.100 0.060 0.000 0.933 2 G HN 1.845 nan 8.290 nan 0.000 0.731 3 A N 0.864 123.736 122.820 0.088 0.000 1.896 3 A HA 0.160 4.479 4.320 -0.002 0.000 0.220 3 A C 1.530 179.153 177.584 0.065 0.000 1.206 3 A CA 1.894 53.981 52.037 0.084 0.000 0.647 3 A CB -0.416 18.649 19.000 0.109 0.000 0.828 3 A HN 1.043 nan 8.150 nan 0.000 0.455 4 I N 0.048 120.677 120.570 0.098 0.000 2.331 4 I HA 0.229 4.397 4.170 -0.002 0.000 0.292 4 I C -0.359 175.869 176.117 0.185 0.000 0.998 4 I CA -0.692 60.628 61.300 0.034 0.000 1.267 4 I CB 1.503 39.459 38.000 -0.074 0.000 1.386 4 I HN 0.063 nan 8.210 nan 0.000 0.476 5 K N 7.621 128.076 120.400 0.091 0.000 2.154 5 K HA 0.296 4.615 4.320 -0.002 0.000 0.264 5 K C -1.749 175.014 176.600 0.272 0.000 1.008 5 K CA -1.625 54.756 56.287 0.157 0.000 0.937 5 K CB 0.371 32.904 32.500 0.054 0.000 1.002 5 K HN 0.161 nan 8.250 nan 0.000 0.469 6 P HA -0.130 nan 4.420 nan 0.000 0.218 6 P C -0.600 176.838 177.300 0.231 0.000 1.148 6 P CA 1.271 64.562 63.100 0.320 0.000 0.822 6 P CB 0.278 32.074 31.700 0.159 0.000 0.784 7 D N -0.720 119.775 120.400 0.159 0.000 2.481 7 D HA 0.308 4.947 4.640 -0.002 0.000 0.246 7 D C -0.770 175.598 176.300 0.114 0.000 1.109 7 D CA -0.275 53.809 54.000 0.140 0.000 0.845 7 D CB 0.457 41.317 40.800 0.099 0.000 1.160 7 D HN -0.259 nan 8.370 nan 0.000 0.534 8 M N 2.353 122.055 119.600 0.170 0.000 2.602 8 M HA 0.402 4.881 4.480 -0.002 0.000 0.312 8 M C 0.033 176.427 176.300 0.156 0.000 1.181 8 M CA -0.864 54.509 55.300 0.122 0.000 0.910 8 M CB 1.978 34.670 32.600 0.153 0.000 1.723 8 M HN 0.107 nan 8.290 nan 0.000 0.459 9 K N 2.026 122.463 120.400 0.062 0.000 2.095 9 K HA 0.775 5.094 4.320 -0.002 0.000 0.252 9 K C -0.733 175.918 176.600 0.084 0.000 0.977 9 K CA -0.456 55.861 56.287 0.050 0.000 0.900 9 K CB 1.464 33.958 32.500 -0.009 0.000 1.060 9 K HN 0.665 nan 8.250 nan 0.000 0.449 10 I N 1.382 121.983 120.570 0.051 0.000 2.512 10 I HA 0.230 4.399 4.170 -0.002 0.000 0.287 10 I C -0.248 175.846 176.117 -0.038 0.000 1.069 10 I CA -0.746 60.592 61.300 0.063 0.000 1.056 10 I CB 1.944 40.003 38.000 0.099 0.000 1.229 10 I HN 0.426 nan 8.210 nan 0.000 0.429 11 N N 7.482 126.096 118.700 -0.142 0.000 2.319 11 N HA 0.771 5.510 4.740 -0.002 0.000 0.305 11 N C -1.843 173.658 175.510 -0.015 0.000 1.103 11 N CA -0.405 52.572 53.050 -0.122 0.000 0.815 11 N CB 3.036 41.355 38.487 -0.280 0.000 1.288 11 N HN 0.712 nan 8.380 nan 0.000 0.493 12 L N 1.590 122.842 121.223 0.049 0.000 2.556 12 L HA 0.559 4.898 4.340 -0.002 0.000 0.257 12 L C -1.734 175.191 176.870 0.092 0.000 0.955 12 L CA -0.742 54.149 54.840 0.085 0.000 0.850 12 L CB 2.155 44.266 42.059 0.087 0.000 1.398 12 L HN 0.671 nan 8.230 nan 0.000 0.412 13 R N 4.763 125.317 120.500 0.091 0.000 2.515 13 R HA 0.595 4.934 4.340 -0.002 0.000 0.291 13 R C -1.787 174.553 176.300 0.067 0.000 1.046 13 R CA -0.606 55.543 56.100 0.082 0.000 0.914 13 R CB 1.836 32.183 30.300 0.080 0.000 1.191 13 R HN 0.829 nan 8.270 nan 0.000 0.435 14 M N 3.417 123.061 119.600 0.074 0.000 2.383 14 M HA 0.434 4.912 4.480 -0.002 0.000 0.325 14 M C -1.456 174.857 176.300 0.021 0.000 1.092 14 M CA -0.403 54.937 55.300 0.066 0.000 0.961 14 M CB 1.983 34.656 32.600 0.120 0.000 1.672 14 M HN 0.781 nan 8.290 nan 0.000 0.438 15 E N 2.902 123.063 120.200 -0.065 0.000 2.293 15 E HA 0.794 5.143 4.350 -0.002 0.000 0.270 15 E C -1.312 175.024 176.600 -0.438 0.000 0.879 15 E CA -0.692 55.578 56.400 -0.217 0.000 0.756 15 E CB 2.480 32.135 29.700 -0.075 0.000 1.208 15 E HN 0.954 nan 8.360 nan 0.000 0.428 16 G N 2.199 110.434 108.800 -0.941 0.000 2.489 16 G HA2 0.284 4.242 3.960 -0.002 0.000 0.305 16 G HA3 0.284 4.242 3.960 -0.002 0.000 0.305 16 G C -1.761 172.552 174.900 -0.979 0.000 1.311 16 G CA -0.641 43.834 45.100 -1.041 0.000 0.813 16 G HN 0.439 nan 8.290 nan 0.000 0.480 17 N N -0.722 117.770 118.700 -0.346 0.000 2.455 17 N HA 0.497 5.236 4.740 -0.002 0.000 0.285 17 N C -1.868 173.839 175.510 0.328 0.000 1.080 17 N CA -0.221 52.906 53.050 0.128 0.000 0.932 17 N CB 2.360 40.994 38.487 0.245 0.000 1.610 17 N HN 0.419 nan 8.380 nan 0.000 0.493 18 V N 3.799 123.940 119.914 0.378 0.000 2.483 18 V HA 0.350 4.469 4.120 -0.002 0.000 0.297 18 V C 0.222 176.464 176.094 0.247 0.000 1.027 18 V CA -0.624 61.793 62.300 0.195 0.000 0.855 18 V CB 1.140 32.732 31.823 -0.386 0.000 0.995 18 V HN 0.854 nan 8.190 nan 0.000 0.424 19 N N 3.826 122.662 118.700 0.227 0.000 2.708 19 N HA -0.219 4.519 4.740 -0.002 0.000 0.249 19 N C 1.116 176.650 175.510 0.039 0.000 1.097 19 N CA 1.984 55.151 53.050 0.196 0.000 0.710 19 N CB -0.948 37.722 38.487 0.304 0.000 1.032 19 N HN 1.486 nan 8.380 nan 0.000 0.551 20 G N -2.390 106.430 108.800 0.034 0.000 2.195 20 G HA2 -0.321 3.637 3.960 -0.002 0.000 0.246 20 G HA3 -0.321 3.637 3.960 -0.002 0.000 0.246 20 G C -0.250 174.591 174.900 -0.100 0.000 0.984 20 G CA 0.291 45.344 45.100 -0.080 0.000 0.633 20 G HN 0.682 nan 8.290 nan 0.000 0.525 21 H N 0.364 119.575 119.070 0.236 0.000 2.705 21 H HA 0.567 5.121 4.556 -0.002 0.000 0.291 21 H C 0.430 176.005 175.328 0.412 0.000 1.085 21 H CA -0.271 55.963 56.048 0.309 0.000 1.357 21 H CB 0.646 30.622 29.762 0.356 0.000 1.419 21 H HN 0.493 nan 8.280 nan 0.000 0.462 22 H N 3.855 123.109 119.070 0.306 0.000 2.629 22 H HA 0.368 4.923 4.556 -0.002 0.000 0.357 22 H C -0.762 174.745 175.328 0.300 0.000 1.121 22 H CA -0.709 55.444 56.048 0.174 0.000 1.406 22 H CB 0.288 30.095 29.762 0.076 0.000 1.456 22 H HN 0.541 nan 8.280 nan 0.000 0.579 23 F N 1.169 120.728 119.950 -0.653 0.000 2.693 23 F HA 0.598 5.124 4.527 -0.002 0.000 0.309 23 F C -2.195 173.336 175.800 -0.450 0.000 1.129 23 F CA -1.158 56.591 58.000 -0.419 0.000 0.948 23 F CB 0.607 39.553 39.000 -0.090 0.000 1.315 23 F HN 0.334 nan 8.300 nan 0.000 0.447 24 V N 3.126 123.027 119.914 -0.022 0.000 2.623 24 V HA 0.587 4.706 4.120 -0.002 0.000 0.304 24 V C -0.684 175.487 176.094 0.130 0.000 1.054 24 V CA -0.632 61.674 62.300 0.010 0.000 0.882 24 V CB 1.913 33.744 31.823 0.013 0.000 1.002 24 V HN 0.753 nan 8.190 nan 0.000 0.424 25 I N 3.451 124.108 120.570 0.145 0.000 2.533 25 I HA 0.510 4.679 4.170 -0.002 0.000 0.290 25 I C -1.109 175.078 176.117 0.117 0.000 1.056 25 I CA -0.566 60.821 61.300 0.146 0.000 1.057 25 I CB 2.365 40.468 38.000 0.172 0.000 1.240 25 I HN 0.460 nan 8.210 nan 0.000 0.423 26 D N 3.870 124.333 120.400 0.106 0.000 2.181 26 D HA 0.670 5.309 4.640 -0.002 0.000 0.248 26 D C -0.093 176.264 176.300 0.094 0.000 1.020 26 D CA -0.029 54.026 54.000 0.092 0.000 0.891 26 D CB 2.321 43.167 40.800 0.078 0.000 1.187 26 D HN 0.724 nan 8.370 nan 0.000 0.443 27 G N 0.126 108.977 108.800 0.084 0.000 2.638 27 G HA2 0.484 4.442 3.960 -0.002 0.000 0.302 27 G HA3 0.484 4.442 3.960 -0.002 0.000 0.302 27 G C -1.611 173.321 174.900 0.054 0.000 1.365 27 G CA -0.600 44.546 45.100 0.078 0.000 0.987 27 G HN 0.341 nan 8.290 nan 0.000 0.495 28 D N 0.075 120.502 120.400 0.044 0.000 2.788 28 D HA 0.665 5.304 4.640 -0.002 0.000 0.247 28 D C 0.271 176.584 176.300 0.022 0.000 1.236 28 D CA 0.066 54.082 54.000 0.027 0.000 0.898 28 D CB 1.582 42.398 40.800 0.027 0.000 1.401 28 D HN 0.743 nan 8.370 nan 0.000 0.549 29 G N 0.969 109.776 108.800 0.012 0.000 2.682 29 G HA2 0.716 4.675 3.960 -0.002 0.000 0.303 29 G HA3 0.716 4.675 3.960 -0.002 0.000 0.303 29 G C -1.015 173.889 174.900 0.007 0.000 1.341 29 G CA -0.360 44.742 45.100 0.005 0.000 0.784 29 G HN 0.655 nan 8.290 nan 0.000 0.497 30 T N -3.444 111.108 114.554 -0.003 0.000 2.841 30 T HA 0.889 5.238 4.350 -0.002 0.000 0.296 30 T C -0.127 174.563 174.700 -0.015 0.000 1.166 30 T CA -0.051 62.067 62.100 0.031 0.000 1.007 30 T CB 1.956 70.854 68.868 0.051 0.000 1.253 30 T HN 2.145 nan 8.240 nan 0.000 0.511 31 G N 0.128 108.991 108.800 0.106 0.000 2.576 31 G HA2 0.580 4.539 3.960 -0.002 0.000 0.290 31 G HA3 0.580 4.539 3.960 -0.002 0.000 0.290 31 G C -2.041 173.110 174.900 0.418 0.000 1.442 31 G CA -1.117 44.071 45.100 0.147 0.000 0.792 31 G HN 0.747 nan 8.290 nan 0.000 0.491 32 K N 2.174 122.816 120.400 0.403 0.000 2.530 32 K HA 0.308 4.627 4.320 -0.002 0.000 0.230 32 K C -1.707 175.080 176.600 0.312 0.000 1.002 32 K CA -1.848 54.633 56.287 0.324 0.000 1.014 32 K CB 2.907 35.546 32.500 0.231 0.000 1.286 32 K HN 0.206 nan 8.250 nan 0.000 0.480 33 P HA -0.213 nan 4.420 nan 0.000 0.216 33 P C 0.702 177.832 177.300 -0.283 0.000 1.154 33 P CA 1.531 64.428 63.100 -0.337 0.000 0.865 33 P CB 0.063 31.330 31.700 -0.722 0.000 0.789 34 F N 0.138 120.126 119.950 0.064 0.000 2.661 34 F HA 0.044 4.569 4.527 -0.003 0.000 0.298 34 F C 2.182 178.043 175.800 0.102 0.000 1.137 34 F CA 0.746 58.792 58.000 0.076 0.000 1.454 34 F CB -0.614 38.422 39.000 0.059 0.000 1.103 34 F HN -0.024 nan 8.300 nan 0.000 0.577 35 E N -0.461 119.888 120.200 0.248 0.000 2.476 35 E HA 0.178 4.527 4.350 -0.002 0.000 0.199 35 E C 1.604 178.335 176.600 0.219 0.000 1.021 35 E CA 0.386 56.912 56.400 0.210 0.000 0.907 35 E CB 0.305 30.110 29.700 0.175 0.000 0.974 35 E HN 0.312 nan 8.360 nan 0.000 0.489 36 G N 2.545 111.468 108.800 0.205 0.000 2.198 36 G HA2 -0.315 3.644 3.960 -0.002 0.000 0.260 36 G HA3 -0.315 3.644 3.960 -0.002 0.000 0.260 36 G C -0.124 174.927 174.900 0.252 0.000 1.025 36 G CA 0.660 45.888 45.100 0.214 0.000 0.769 36 G HN 0.142 nan 8.290 nan 0.000 0.507 37 K N -0.199 120.331 120.400 0.216 0.000 2.371 37 K HA 0.665 4.984 4.320 -0.002 0.000 0.251 37 K C 0.073 176.655 176.600 -0.030 0.000 0.934 37 K CA -0.750 55.566 56.287 0.048 0.000 0.798 37 K CB 1.853 34.387 32.500 0.056 0.000 1.204 37 K HN 0.553 nan 8.250 nan 0.000 0.427 38 Q N -0.199 119.440 119.800 -0.268 0.000 2.482 38 Q HA 0.617 4.955 4.340 -0.002 0.000 0.286 38 Q C -1.519 174.373 176.000 -0.180 0.000 1.007 38 Q CA -0.963 54.613 55.803 -0.379 0.000 0.801 38 Q CB 2.286 30.468 28.738 -0.927 0.000 1.455 38 Q HN 0.418 nan 8.270 nan 0.000 0.398 39 S N 1.110 116.761 115.700 -0.082 0.000 2.564 39 S HA 0.826 5.295 4.470 -0.002 0.000 0.274 39 S C -1.591 173.011 174.600 0.004 0.000 1.124 39 S CA -0.698 57.539 58.200 0.061 0.000 0.869 39 S CB 1.792 65.087 63.200 0.158 0.000 1.105 39 S HN 0.704 nan 8.310 nan 0.000 0.472 40 M N 2.800 122.425 119.600 0.042 0.000 2.413 40 M HA 0.446 4.925 4.480 -0.002 0.000 0.287 40 M C -2.205 174.130 176.300 0.058 0.000 1.186 40 M CA -0.444 54.878 55.300 0.038 0.000 0.927 40 M CB 1.899 34.520 32.600 0.035 0.000 1.715 40 M HN 0.540 nan 8.290 nan 0.000 0.478 41 D N 5.086 125.514 120.400 0.047 0.000 2.280 41 D HA 0.504 5.143 4.640 -0.002 0.000 0.236 41 D C -0.980 175.356 176.300 0.061 0.000 1.082 41 D CA -0.049 53.977 54.000 0.043 0.000 0.834 41 D CB 1.654 42.469 40.800 0.026 0.000 1.100 41 D HN 0.528 nan 8.370 nan 0.000 0.486 42 L N 1.507 122.774 121.223 0.073 0.000 2.331 42 L HA 0.453 4.792 4.340 -0.002 0.000 0.275 42 L C 0.282 177.200 176.870 0.081 0.000 1.022 42 L CA -0.624 54.284 54.840 0.113 0.000 0.812 42 L CB 1.798 43.987 42.059 0.217 0.000 1.257 42 L HN 0.240 nan 8.230 nan 0.000 0.435 43 E N 1.523 121.782 120.200 0.097 0.000 2.283 43 E HA 0.320 4.668 4.350 -0.002 0.000 0.258 43 E C -1.445 175.214 176.600 0.097 0.000 0.893 43 E CA -0.598 55.846 56.400 0.073 0.000 0.798 43 E CB 2.082 31.815 29.700 0.055 0.000 1.242 43 E HN 0.283 nan 8.360 nan 0.000 0.414 44 V N 5.744 125.717 119.914 0.099 0.000 2.479 44 V HA 0.032 4.151 4.120 -0.002 0.000 0.281 44 V C 1.003 177.145 176.094 0.080 0.000 1.031 44 V CA 0.156 62.520 62.300 0.108 0.000 1.038 44 V CB 0.947 32.827 31.823 0.095 0.000 0.981 44 V HN 0.661 nan 8.190 nan 0.000 0.478 45 K N 2.885 123.337 120.400 0.087 0.000 2.313 45 K HA 0.296 4.615 4.320 -0.002 0.000 0.197 45 K C 0.434 177.080 176.600 0.077 0.000 1.061 45 K CA 0.575 56.906 56.287 0.074 0.000 0.980 45 K CB 0.636 33.180 32.500 0.073 0.000 0.888 45 K HN 0.726 nan 8.250 nan 0.000 0.502 46 E N -1.086 119.166 120.200 0.085 0.000 2.340 46 E HA 0.433 4.782 4.350 -0.002 0.000 0.273 46 E C -0.212 176.453 176.600 0.108 0.000 0.891 46 E CA -0.251 56.207 56.400 0.096 0.000 0.757 46 E CB 2.118 31.884 29.700 0.111 0.000 1.231 46 E HN 0.168 nan 8.360 nan 0.000 0.439 47 G N 1.608 110.484 108.800 0.127 0.000 2.176 47 G HA2 -0.242 3.717 3.960 -0.002 0.000 0.253 47 G HA3 -0.242 3.717 3.960 -0.002 0.000 0.253 47 G C 0.491 175.436 174.900 0.074 0.000 0.979 47 G CA -0.183 45.007 45.100 0.149 0.000 0.641 47 G HN 0.749 nan 8.290 nan 0.000 0.530 48 G N 0.809 109.636 108.800 0.045 0.000 2.444 48 G HA2 0.631 4.590 3.960 -0.002 0.000 0.268 48 G HA3 0.631 4.590 3.960 -0.002 0.000 0.268 48 G C -1.265 173.634 174.900 -0.002 0.000 1.203 48 G CA -0.254 44.845 45.100 -0.001 0.000 0.835 48 G HN 0.350 nan 8.290 nan 0.000 0.543 49 P HA 0.214 nan 4.420 nan 0.000 0.280 49 P C 0.080 177.292 177.300 -0.147 0.000 1.244 49 P CA -0.399 62.660 63.100 -0.069 0.000 0.784 49 P CB 1.257 32.923 31.700 -0.056 0.000 0.913 50 L N 5.373 126.441 121.223 -0.257 0.000 2.540 50 L HA 0.037 4.376 4.340 -0.002 0.000 0.276 50 L C -0.925 175.630 176.870 -0.526 0.000 1.212 50 L CA -1.088 53.430 54.840 -0.536 0.000 0.893 50 L CB 0.002 41.472 42.059 -0.982 0.000 1.138 50 L HN 0.319 nan 8.230 nan 0.000 0.491 51 P HA 0.034 nan 4.420 nan 0.000 0.257 51 P C -0.609 176.523 177.300 -0.280 0.000 1.325 51 P CA 0.315 63.201 63.100 -0.357 0.000 0.850 51 P CB -0.091 31.336 31.700 -0.454 0.000 1.324 52 F N -2.317 117.433 119.950 -0.333 0.000 2.629 52 F HA 0.793 5.319 4.527 -0.002 0.000 0.316 52 F C -0.630 174.941 175.800 -0.382 0.000 1.081 52 F CA -2.416 55.366 58.000 -0.364 0.000 0.954 52 F CB 0.397 39.162 39.000 -0.392 0.000 1.337 52 F HN -0.215 nan 8.300 nan 0.000 0.474 53 A N 1.773 124.494 122.820 -0.165 0.000 2.537 53 A HA 0.120 4.439 4.320 -0.002 0.000 0.260 53 A C 0.611 178.068 177.584 -0.212 0.000 1.082 53 A CA -0.108 51.767 52.037 -0.270 0.000 0.765 53 A CB -0.933 17.907 19.000 -0.266 0.000 1.019 53 A HN 0.940 nan 8.150 nan 0.000 0.507 54 F N 2.025 121.643 119.950 -0.554 0.000 2.202 54 F HA -0.191 4.334 4.527 -0.002 0.000 0.301 54 F C 1.660 177.341 175.800 -0.198 0.000 1.082 54 F CA 2.281 60.014 58.000 -0.444 0.000 1.313 54 F CB 0.134 38.801 39.000 -0.555 0.000 1.024 54 F HN 0.714 nan 8.300 nan 0.000 0.495 55 D N 0.880 121.269 120.400 -0.018 0.000 2.190 55 D HA -0.241 4.398 4.640 -0.002 0.000 0.200 55 D C 2.321 178.782 176.300 0.269 0.000 0.992 55 D CA 1.936 55.976 54.000 0.067 0.000 0.854 55 D CB -0.583 40.090 40.800 -0.211 0.000 0.936 55 D HN 0.579 nan 8.370 nan 0.000 0.462 56 I N -1.813 118.861 120.570 0.174 0.000 2.567 56 I HA -0.182 3.987 4.170 -0.002 0.000 0.257 56 I C 1.920 178.272 176.117 0.393 0.000 1.184 56 I CA 1.051 62.649 61.300 0.496 0.000 1.451 56 I CB -0.343 37.845 38.000 0.313 0.000 1.089 56 I HN -0.078 nan 8.210 nan 0.000 0.441 57 L N 1.295 122.470 121.223 -0.080 0.000 2.307 57 L HA -0.021 4.318 4.340 -0.002 0.000 0.211 57 L C 2.863 179.717 176.870 -0.026 0.000 1.099 57 L CA 1.135 55.753 54.840 -0.371 0.000 0.816 57 L CB -0.960 40.614 42.059 -0.809 0.000 0.952 57 L HN 0.394 nan 8.230 nan 0.000 0.455 58 T N -2.647 111.989 114.554 0.137 0.000 2.685 58 T HA -0.273 4.076 4.350 -0.002 0.000 0.268 58 T C 1.823 176.634 174.700 0.184 0.000 1.034 58 T CA 2.064 64.299 62.100 0.226 0.000 1.149 58 T CB -1.134 67.958 68.868 0.373 0.000 0.860 58 T HN 0.469 nan 8.240 nan 0.000 0.449 59 T N -0.149 114.501 114.554 0.160 0.000 3.113 59 T HA 0.500 4.848 4.350 -0.002 0.000 0.263 59 T C 0.892 175.658 174.700 0.109 0.000 1.143 59 T CA 0.203 62.329 62.100 0.043 0.000 1.090 59 T CB -0.535 68.312 68.868 -0.035 0.000 0.922 59 T HN 0.743 nan 8.240 nan 0.000 0.521 66 R N 1.969 122.373 120.500 -0.159 0.000 2.377 66 R HA 0.143 4.481 4.340 -0.002 0.000 0.207 66 R C 1.193 177.208 176.300 -0.476 0.000 1.075 66 R CA 0.758 56.495 56.100 -0.606 0.000 1.035 66 R CB -0.446 28.805 30.300 -1.748 0.000 0.857 66 R HN 0.482 nan 8.270 nan 0.000 0.475 67 V N -0.097 119.658 119.914 -0.265 0.000 2.407 67 V HA -0.175 3.944 4.120 -0.002 0.000 0.248 67 V C 0.573 176.406 176.094 -0.435 0.000 1.055 67 V CA 1.302 63.397 62.300 -0.343 0.000 1.049 67 V CB -0.434 30.992 31.823 -0.662 0.000 0.662 67 V HN 0.154 nan 8.190 nan 0.000 0.455 68 F N 0.921 120.775 119.950 -0.160 0.000 2.626 68 F HA 0.584 5.109 4.527 -0.002 0.000 0.353 68 F C 0.375 176.131 175.800 -0.073 0.000 1.230 68 F CA 0.262 58.201 58.000 -0.102 0.000 1.298 68 F CB -0.161 38.788 39.000 -0.084 0.000 1.670 68 F HN 0.048 nan 8.300 nan 0.000 0.633 69 A N 1.575 124.424 122.820 0.049 0.000 2.465 69 A HA 0.368 4.687 4.320 -0.002 0.000 0.292 69 A C -0.663 176.961 177.584 0.066 0.000 1.041 69 A CA -0.809 51.237 52.037 0.016 0.000 0.718 69 A CB 0.850 19.831 19.000 -0.033 0.000 1.266 69 A HN 0.428 nan 8.150 nan 0.000 0.403 70 E N 2.356 122.569 120.200 0.023 0.000 2.159 70 E HA 0.249 4.598 4.350 -0.002 0.000 0.272 70 E C -1.418 175.176 176.600 -0.011 0.000 1.138 70 E CA 0.160 56.603 56.400 0.072 0.000 0.915 70 E CB 0.194 29.952 29.700 0.097 0.000 1.028 70 E HN 0.525 nan 8.360 nan 0.000 0.423 71 Y N 5.113 125.429 120.300 0.026 0.000 2.326 71 Y HA 0.286 4.835 4.550 -0.001 0.000 0.337 71 Y C -1.824 174.075 175.900 -0.002 0.000 1.023 71 Y CA -2.103 55.990 58.100 -0.011 0.000 1.143 71 Y CB 1.242 39.684 38.460 -0.030 0.000 1.183 71 Y HN 0.561 nan 8.280 nan 0.000 0.485 72 P HA 0.120 nan 4.420 nan 0.000 0.276 72 P C 0.006 177.325 177.300 0.032 0.000 1.244 72 P CA -0.291 62.834 63.100 0.042 0.000 0.801 72 P CB 1.014 32.699 31.700 -0.025 0.000 1.006 73 D N -0.154 120.319 120.400 0.121 0.000 2.190 73 D HA -0.194 4.445 4.640 -0.002 0.000 0.200 73 D C 1.447 177.810 176.300 0.105 0.000 0.992 73 D CA 1.667 55.733 54.000 0.111 0.000 0.854 73 D CB -0.664 40.210 40.800 0.123 0.000 0.936 73 D HN 0.688 nan 8.370 nan 0.000 0.462 74 H N -1.306 117.799 119.070 0.057 0.000 2.556 74 H HA 0.258 4.813 4.556 -0.002 0.000 0.268 74 H C 0.339 175.689 175.328 0.037 0.000 0.996 74 H CA 0.024 56.099 56.048 0.045 0.000 1.157 74 H CB -0.136 29.655 29.762 0.049 0.000 1.355 74 H HN 0.065 nan 8.280 nan 0.000 0.597 75 I N 1.870 122.293 120.570 -0.245 0.000 2.436 75 I HA 0.107 4.276 4.170 -0.002 0.000 0.289 75 I C -0.449 175.601 176.117 -0.112 0.000 1.010 75 I CA -1.470 59.711 61.300 -0.198 0.000 1.098 75 I CB 1.818 39.653 38.000 -0.275 0.000 1.266 75 I HN 0.111 nan 8.210 nan 0.000 0.434 76 Q N 5.149 124.857 119.800 -0.154 0.000 2.263 76 Q HA -0.054 4.284 4.340 -0.002 0.000 0.289 76 Q C -0.485 175.297 176.000 -0.364 0.000 1.061 76 Q CA 0.629 56.323 55.803 -0.183 0.000 0.927 76 Q CB 0.513 29.167 28.738 -0.139 0.000 1.154 76 Q HN 0.440 nan 8.270 nan 0.000 0.378 77 D N 4.046 124.190 120.400 -0.426 0.000 2.500 77 D HA -0.000 4.638 4.640 -0.002 0.000 0.219 77 D C -0.099 175.876 176.300 -0.541 0.000 1.137 77 D CA -0.289 53.248 54.000 -0.772 0.000 0.946 77 D CB -0.054 40.415 40.800 -0.552 0.000 1.022 77 D HN 0.793 nan 8.370 nan 0.000 0.518 78 Y N 3.317 123.141 120.300 -0.793 0.000 2.256 78 Y HA -0.238 4.311 4.550 -0.002 0.000 0.288 78 Y C 1.120 176.516 175.900 -0.841 0.000 1.155 78 Y CA 1.757 59.370 58.100 -0.812 0.000 1.203 78 Y CB -0.112 37.725 38.460 -1.037 0.000 0.980 78 Y HN 0.319 nan 8.280 nan 0.000 0.530 79 F N -0.095 119.637 119.950 -0.364 0.000 2.128 79 F HA -0.078 4.448 4.527 -0.002 0.000 0.295 79 F C 2.268 177.962 175.800 -0.176 0.000 1.100 79 F CA 1.366 59.123 58.000 -0.405 0.000 1.260 79 F CB -0.563 38.204 39.000 -0.389 0.000 1.009 79 F HN -0.234 nan 8.300 nan 0.000 0.476 80 K N -0.058 120.315 120.400 -0.045 0.000 2.211 80 K HA -0.116 4.203 4.320 -0.002 0.000 0.203 80 K C 1.677 178.296 176.600 0.033 0.000 1.050 80 K CA 0.779 57.065 56.287 -0.003 0.000 0.945 80 K CB -0.203 32.233 32.500 -0.108 0.000 0.732 80 K HN 0.236 nan 8.250 nan 0.000 0.451 81 Q N 0.005 119.731 119.800 -0.123 0.000 2.444 81 Q HA 0.063 4.402 4.340 -0.002 0.000 0.206 81 Q C 1.079 176.954 176.000 -0.208 0.000 0.948 81 Q CA 0.571 56.283 55.803 -0.152 0.000 0.946 81 Q CB 0.667 29.270 28.738 -0.226 0.000 1.027 81 Q HN 0.114 nan 8.270 nan 0.000 0.513 82 S N -0.295 115.285 115.700 -0.200 0.000 2.535 82 S HA 0.178 4.647 4.470 -0.002 0.000 0.214 82 S C 0.077 174.498 174.600 -0.299 0.000 0.980 82 S CA -0.074 57.930 58.200 -0.326 0.000 0.907 82 S CB 0.219 63.133 63.200 -0.478 0.000 0.790 82 S HN 0.143 nan 8.310 nan 0.000 0.510 83 F N 1.777 121.731 119.950 0.006 0.000 2.509 83 F HA 0.403 4.929 4.527 -0.002 0.000 0.334 83 F C -1.288 174.531 175.800 0.032 0.000 1.060 83 F CA -2.080 55.965 58.000 0.075 0.000 0.997 83 F CB 0.265 39.358 39.000 0.155 0.000 1.271 83 F HN -0.174 nan 8.300 nan 0.000 0.488 84 P HA -0.110 nan 4.420 nan 0.000 0.234 84 P C 1.147 178.539 177.300 0.152 0.000 1.167 84 P CA 0.910 64.179 63.100 0.282 0.000 0.763 84 P CB 0.308 32.107 31.700 0.165 0.000 0.835 85 K N 0.807 121.205 120.400 -0.004 0.000 2.057 85 K HA 0.064 4.383 4.320 -0.002 0.000 0.207 85 K C 1.140 177.629 176.600 -0.185 0.000 1.049 85 K CA 1.560 57.803 56.287 -0.073 0.000 0.931 85 K CB -0.827 31.620 32.500 -0.088 0.000 0.714 85 K HN 0.325 nan 8.250 nan 0.000 0.440 86 G N -1.933 106.541 108.800 -0.544 0.000 2.566 86 G HA2 0.011 3.970 3.960 -0.002 0.000 0.599 86 G HA3 0.011 3.970 3.960 -0.002 0.000 0.599 86 G C -1.034 173.667 174.900 -0.331 0.000 1.292 86 G CA -0.342 44.282 45.100 -0.794 0.000 0.922 86 G HN 0.629 nan 8.290 nan 0.000 0.514 87 Y N -2.322 117.791 120.300 -0.311 0.000 2.764 87 Y HA 0.867 5.416 4.550 -0.002 0.000 0.331 87 Y C -0.177 175.758 175.900 0.058 0.000 1.280 87 Y CA -0.529 57.530 58.100 -0.069 0.000 1.065 87 Y CB 0.902 39.380 38.460 0.030 0.000 1.319 87 Y HN 2.022 nan 8.280 nan 0.000 0.453 88 S N 0.984 116.687 115.700 0.005 0.000 2.569 88 S HA 0.808 5.277 4.470 -0.002 0.000 0.280 88 S C -1.622 173.078 174.600 0.166 0.000 1.111 88 S CA -0.655 57.450 58.200 -0.159 0.000 0.887 88 S CB 1.935 65.061 63.200 -0.124 0.000 1.095 88 S HN 1.436 nan 8.310 nan 0.000 0.476 89 W N 0.521 121.832 121.300 0.018 0.000 2.950 89 W HA 0.771 5.431 4.660 -0.001 0.000 0.340 89 W C -1.313 175.160 176.519 -0.078 0.000 1.139 89 W CA -0.749 56.614 57.345 0.031 0.000 1.188 89 W CB 0.917 30.444 29.460 0.111 0.000 1.426 89 W HN 0.718 nan 8.180 nan 0.000 0.531 90 E N 1.974 122.340 120.200 0.277 0.000 2.256 90 E HA 0.581 4.930 4.350 -0.002 0.000 0.267 90 E C -1.142 175.562 176.600 0.173 0.000 0.892 90 E CA -1.105 55.385 56.400 0.150 0.000 0.775 90 E CB 3.534 33.239 29.700 0.008 0.000 1.207 90 E HN 0.402 nan 8.360 nan 0.000 0.420 91 R N 0.882 121.457 120.500 0.125 0.000 2.668 91 R HA 0.403 4.741 4.340 -0.002 0.000 0.272 91 R C -1.640 174.564 176.300 -0.161 0.000 1.019 91 R CA -0.510 55.552 56.100 -0.063 0.000 0.894 91 R CB 1.741 31.962 30.300 -0.131 0.000 1.228 91 R HN 0.636 nan 8.270 nan 0.000 0.460 92 S N 3.518 119.085 115.700 -0.222 0.000 2.502 92 S HA 0.574 5.042 4.470 -0.002 0.000 0.304 92 S C -1.027 173.387 174.600 -0.310 0.000 1.097 92 S CA -0.864 57.207 58.200 -0.215 0.000 1.045 92 S CB 1.473 64.593 63.200 -0.134 0.000 1.019 92 S HN 0.344 nan 8.310 nan 0.000 0.481 93 L N 3.000 124.036 121.223 -0.313 0.000 2.318 93 L HA 0.449 4.788 4.340 -0.002 0.000 0.277 93 L C -0.035 176.706 176.870 -0.215 0.000 1.008 93 L CA -0.133 54.487 54.840 -0.368 0.000 0.846 93 L CB 1.433 43.281 42.059 -0.352 0.000 1.220 93 L HN 0.768 nan 8.230 nan 0.000 0.423 94 T N 3.494 117.923 114.554 -0.208 0.000 2.781 94 T HA 0.515 4.863 4.350 -0.002 0.000 0.305 94 T C -0.058 174.547 174.700 -0.159 0.000 1.001 94 T CA -0.229 61.809 62.100 -0.103 0.000 0.950 94 T CB -0.125 68.708 68.868 -0.058 0.000 0.955 94 T HN 0.002 nan 8.240 nan 0.000 0.471 95 F N 1.983 121.935 119.950 0.003 0.000 2.382 95 F HA 0.234 4.760 4.527 -0.002 0.000 0.331 95 F C 1.948 177.724 175.800 -0.041 0.000 1.121 95 F CA -1.112 56.857 58.000 -0.052 0.000 1.183 95 F CB 0.763 39.792 39.000 0.048 0.000 1.207 95 F HN 0.621 nan 8.300 nan 0.000 0.555 96 E N -0.325 119.926 120.200 0.085 0.000 2.333 96 E HA -0.192 4.157 4.350 -0.002 0.000 0.198 96 E C 0.299 177.017 176.600 0.198 0.000 1.007 96 E CA 1.371 57.844 56.400 0.122 0.000 0.845 96 E CB -0.430 29.333 29.700 0.106 0.000 0.766 96 E HN 0.659 nan 8.360 nan 0.000 0.507 97 D N -0.557 120.031 120.400 0.314 0.000 2.427 97 D HA 0.164 4.803 4.640 -0.002 0.000 0.224 97 D C 1.211 177.608 176.300 0.161 0.000 1.157 97 D CA 0.181 54.333 54.000 0.254 0.000 0.828 97 D CB 0.551 41.542 40.800 0.319 0.000 0.974 97 D HN 0.301 nan 8.370 nan 0.000 0.498 98 G N -0.592 108.278 108.800 0.117 0.000 2.232 98 G HA2 -0.175 3.784 3.960 -0.002 0.000 0.226 98 G HA3 -0.175 3.784 3.960 -0.002 0.000 0.226 98 G C 0.734 175.588 174.900 -0.078 0.000 0.996 98 G CA -0.177 44.940 45.100 0.029 0.000 0.626 98 G HN 0.773 nan 8.290 nan 0.000 0.509 99 G N 0.227 108.935 108.800 -0.153 0.000 2.340 99 G HA2 0.481 4.439 3.960 -0.002 0.000 0.245 99 G HA3 0.481 4.439 3.960 -0.002 0.000 0.245 99 G C -0.180 174.499 174.900 -0.368 0.000 1.294 99 G CA 0.275 44.891 45.100 -0.805 0.000 0.896 99 G HN 0.803 nan 8.290 nan 0.000 0.522 100 I N 1.178 121.499 120.570 -0.415 0.000 2.569 100 I HA 0.282 4.450 4.170 -0.002 0.000 0.290 100 I C -0.488 175.590 176.117 -0.066 0.000 1.088 100 I CA -0.629 60.614 61.300 -0.095 0.000 1.047 100 I CB 2.275 40.224 38.000 -0.085 0.000 1.237 100 I HN 0.382 nan 8.210 nan 0.000 0.421 101 C N 6.330 125.650 119.300 0.033 0.000 2.707 101 C HA 0.762 5.221 4.460 -0.002 0.000 0.313 101 C C -0.328 174.518 174.990 -0.239 0.000 1.209 101 C CA -0.695 58.267 59.018 -0.093 0.000 1.635 101 C CB 1.746 29.444 27.740 -0.071 0.000 2.206 101 C HN 0.680 nan 8.230 nan 0.000 0.485 102 I N -0.031 120.342 120.570 -0.329 0.000 2.686 102 I HA 0.958 5.127 4.170 -0.002 0.000 0.295 102 I C -0.535 175.380 176.117 -0.337 0.000 1.114 102 I CA -0.435 60.708 61.300 -0.261 0.000 1.038 102 I CB 1.879 39.803 38.000 -0.126 0.000 1.238 102 I HN 0.746 nan 8.210 nan 0.000 0.420 103 A N 4.773 127.468 122.820 -0.207 0.000 2.566 103 A HA 0.987 5.306 4.320 -0.002 0.000 0.292 103 A C -1.072 176.459 177.584 -0.088 0.000 1.112 103 A CA -0.894 51.073 52.037 -0.116 0.000 0.707 103 A CB 2.123 21.139 19.000 0.026 0.000 1.302 103 A HN 1.018 nan 8.150 nan 0.000 0.409 104 R N 0.526 120.851 120.500 -0.292 0.000 2.680 104 R HA 0.711 5.050 4.340 -0.002 0.000 0.269 104 R C -1.976 173.826 176.300 -0.830 0.000 1.026 104 R CA -0.787 54.979 56.100 -0.556 0.000 0.889 104 R CB 1.549 31.684 30.300 -0.276 0.000 1.241 104 R HN 0.604 nan 8.270 nan 0.000 0.463 105 N N 0.996 118.979 118.700 -1.195 0.000 2.397 105 N HA 0.241 4.980 4.740 -0.002 0.000 0.291 105 N C -1.859 173.265 175.510 -0.643 0.000 1.065 105 N CA -0.561 51.931 53.050 -0.930 0.000 0.884 105 N CB 2.124 39.869 38.487 -1.238 0.000 1.551 105 N HN 0.637 nan 8.380 nan 0.000 0.487 106 D N 3.727 123.921 120.400 -0.344 0.000 2.412 106 D HA 0.344 4.983 4.640 -0.002 0.000 0.224 106 D C 0.095 176.308 176.300 -0.145 0.000 1.093 106 D CA -0.026 53.838 54.000 -0.226 0.000 0.850 106 D CB 1.247 41.969 40.800 -0.131 0.000 1.046 106 D HN 0.481 nan 8.370 nan 0.000 0.507 107 I N 2.087 122.546 120.570 -0.185 0.000 2.336 107 I HA 0.201 4.370 4.170 -0.002 0.000 0.292 107 I C 0.909 177.118 176.117 0.152 0.000 0.991 107 I CA -0.326 60.975 61.300 0.001 0.000 1.227 107 I CB 1.468 39.427 38.000 -0.069 0.000 1.366 107 I HN 0.232 nan 8.210 nan 0.000 0.466 108 T N 3.300 118.052 114.554 0.330 0.000 2.888 108 T HA 0.724 5.073 4.350 -0.002 0.000 0.288 108 T C -0.556 174.515 174.700 0.619 0.000 1.063 108 T CA -0.950 61.370 62.100 0.367 0.000 1.010 108 T CB 2.454 71.447 68.868 0.209 0.000 1.214 108 T HN 0.559 nan 8.240 nan 0.000 0.533 109 M N 0.932 120.836 119.600 0.506 0.000 2.324 109 M HA 0.448 4.927 4.480 -0.002 0.000 0.288 109 M C -2.035 174.418 176.300 0.255 0.000 1.097 109 M CA -0.337 55.210 55.300 0.412 0.000 0.928 109 M CB 2.143 34.978 32.600 0.391 0.000 1.648 109 M HN 0.858 nan 8.290 nan 0.000 0.460 110 E N 3.602 123.959 120.200 0.262 0.000 2.279 110 E HA 0.541 4.890 4.350 -0.002 0.000 0.252 110 E C 0.255 176.929 176.600 0.123 0.000 0.894 110 E CA -0.063 56.438 56.400 0.168 0.000 0.785 110 E CB 1.736 31.517 29.700 0.135 0.000 1.237 110 E HN 1.038 nan 8.360 nan 0.000 0.418 111 G N 4.051 112.881 108.800 0.050 0.000 2.543 111 G HA2 -0.311 3.647 3.960 -0.002 0.000 0.286 111 G HA3 -0.311 3.647 3.960 -0.002 0.000 0.286 111 G C -0.007 174.862 174.900 -0.052 0.000 1.153 111 G CA 0.227 45.335 45.100 0.014 0.000 0.968 111 G HN 0.580 nan 8.290 nan 0.000 0.544 112 D N 1.731 122.097 120.400 -0.057 0.000 2.615 112 D HA 0.457 5.096 4.640 -0.002 0.000 0.236 112 D C 0.199 176.395 176.300 -0.173 0.000 1.233 112 D CA 0.622 54.547 54.000 -0.125 0.000 0.829 112 D CB 0.550 41.317 40.800 -0.055 0.000 1.024 112 D HN 0.397 nan 8.370 nan 0.000 0.490 113 T N 0.305 114.750 114.554 -0.181 0.000 2.881 113 T HA 0.380 4.729 4.350 -0.002 0.000 0.290 113 T C -0.494 174.066 174.700 -0.232 0.000 1.000 113 T CA -0.540 61.440 62.100 -0.200 0.000 0.978 113 T CB 1.154 69.936 68.868 -0.144 0.000 0.997 113 T HN -0.196 nan 8.240 nan 0.000 0.443 114 F N 2.376 122.281 119.950 -0.075 0.000 2.394 114 F HA 0.544 5.070 4.527 -0.002 0.000 0.340 114 F C -0.140 175.567 175.800 -0.156 0.000 1.105 114 F CA -0.832 57.185 58.000 0.028 0.000 1.124 114 F CB 0.709 39.770 39.000 0.101 0.000 1.145 114 F HN 0.482 nan 8.300 nan 0.000 0.505 115 Y N 1.934 122.434 120.300 0.334 0.000 2.377 115 Y HA 0.397 4.946 4.550 -0.002 0.000 0.339 115 Y C 0.031 176.036 175.900 0.174 0.000 1.011 115 Y CA -0.923 57.300 58.100 0.204 0.000 1.093 115 Y CB 1.356 39.900 38.460 0.140 0.000 1.201 115 Y HN 0.454 nan 8.280 nan 0.000 0.455 116 N N 3.183 122.013 118.700 0.217 0.000 2.448 116 N HA 0.173 4.912 4.740 -0.002 0.000 0.279 116 N C -1.349 174.209 175.510 0.079 0.000 1.025 116 N CA -0.788 52.335 53.050 0.122 0.000 0.898 116 N CB 2.278 40.829 38.487 0.106 0.000 1.303 116 N HN 0.508 nan 8.380 nan 0.000 0.495 117 K N 2.986 123.397 120.400 0.020 0.000 2.299 117 K HA 0.335 4.654 4.320 -0.002 0.000 0.268 117 K C -1.098 175.457 176.600 -0.075 0.000 1.075 117 K CA -0.392 55.892 56.287 -0.005 0.000 0.936 117 K CB 0.616 33.109 32.500 -0.012 0.000 1.228 117 K HN 0.207 nan 8.250 nan 0.000 0.454 118 V N 4.571 124.457 119.914 -0.046 0.000 2.547 118 V HA 0.546 4.664 4.120 -0.002 0.000 0.299 118 V C -0.190 175.878 176.094 -0.043 0.000 1.040 118 V CA -0.967 61.287 62.300 -0.076 0.000 0.913 118 V CB 1.636 33.461 31.823 0.004 0.000 0.992 118 V HN 0.685 nan 8.190 nan 0.000 0.449 119 R N 2.898 123.359 120.500 -0.065 0.000 2.575 119 R HA 0.572 4.910 4.340 -0.002 0.000 0.293 119 R C -1.687 174.603 176.300 -0.016 0.000 0.983 119 R CA -0.535 55.528 56.100 -0.062 0.000 0.887 119 R CB 2.277 32.564 30.300 -0.021 0.000 1.184 119 R HN 0.657 nan 8.270 nan 0.000 0.445 120 F N 3.075 122.845 119.950 -0.300 0.000 2.562 120 F HA 0.431 4.956 4.527 -0.002 0.000 0.319 120 F C -0.887 174.673 175.800 -0.399 0.000 1.154 120 F CA -0.478 57.427 58.000 -0.159 0.000 0.931 120 F CB 1.192 40.244 39.000 0.086 0.000 1.198 120 F HN 0.400 nan 8.300 nan 0.000 0.444 121 H N 3.642 122.713 119.070 0.001 0.000 2.667 121 H HA 0.652 5.206 4.556 -0.002 0.000 0.353 121 H C -0.354 174.979 175.328 0.008 0.000 1.072 121 H CA -0.913 55.175 56.048 0.067 0.000 1.214 121 H CB 1.928 31.682 29.762 -0.013 0.000 1.600 121 H HN 0.847 nan 8.280 nan 0.000 0.527 122 G N 1.223 110.183 108.800 0.266 0.000 2.571 122 G HA2 0.578 4.537 3.960 -0.002 0.000 0.304 122 G HA3 0.578 4.537 3.960 -0.002 0.000 0.304 122 G C -0.703 174.292 174.900 0.158 0.000 1.314 122 G CA -0.599 44.634 45.100 0.221 0.000 0.975 122 G HN 0.510 nan 8.290 nan 0.000 0.485 123 V N -1.114 118.803 119.914 0.005 0.000 3.181 123 V HA 0.708 4.827 4.120 -0.002 0.000 0.308 123 V C 0.251 176.248 176.094 -0.161 0.000 1.214 123 V CA -1.125 61.164 62.300 -0.017 0.000 1.053 123 V CB 1.791 33.604 31.823 -0.017 0.000 1.069 123 V HN 0.795 nan 8.190 nan 0.000 0.441 124 N N -0.986 117.676 118.700 -0.062 0.000 2.708 124 N HA -0.193 4.545 4.740 -0.002 0.000 0.251 124 N C -0.614 174.846 175.510 -0.082 0.000 1.123 124 N CA 1.185 54.194 53.050 -0.069 0.000 0.739 124 N CB -1.610 36.823 38.487 -0.090 0.000 1.113 124 N HN 0.736 nan 8.380 nan 0.000 0.561 125 F N 1.204 121.168 119.950 0.023 0.000 2.495 125 F HA 0.240 4.766 4.527 -0.002 0.000 0.365 125 F C -1.305 174.503 175.800 0.013 0.000 1.090 125 F CA -1.680 56.323 58.000 0.004 0.000 1.235 125 F CB 0.184 39.155 39.000 -0.047 0.000 1.119 125 F HN -0.151 nan 8.300 nan 0.000 0.562 126 P HA 0.050 nan 4.420 nan 0.000 0.267 126 P C 0.077 177.433 177.300 0.094 0.000 1.205 126 P CA 0.197 63.367 63.100 0.117 0.000 0.765 126 P CB 0.897 32.653 31.700 0.093 0.000 0.828 127 A N 4.210 127.075 122.820 0.074 0.000 1.958 127 A HA -0.225 4.094 4.320 -0.002 0.000 0.221 127 A C 1.422 179.020 177.584 0.023 0.000 1.178 127 A CA 1.740 53.812 52.037 0.057 0.000 0.642 127 A CB -0.728 18.303 19.000 0.051 0.000 0.816 127 A HN 0.569 nan 8.150 nan 0.000 0.453 128 N N -0.247 118.460 118.700 0.012 0.000 2.238 128 N HA 0.158 4.897 4.740 -0.002 0.000 0.222 128 N C 0.598 176.083 175.510 -0.042 0.000 1.133 128 N CA 0.613 53.653 53.050 -0.016 0.000 0.854 128 N CB 0.513 38.994 38.487 -0.009 0.000 1.041 128 N HN 0.416 nan 8.380 nan 0.000 0.510 129 G N 1.587 110.361 108.800 -0.043 0.000 2.580 129 G HA2 0.167 4.125 3.960 -0.002 0.000 0.278 129 G HA3 0.167 4.125 3.960 -0.002 0.000 0.278 129 G C -1.165 173.612 174.900 -0.204 0.000 1.212 129 G CA -0.819 44.220 45.100 -0.102 0.000 0.939 129 G HN -0.064 nan 8.290 nan 0.000 0.513 130 P HA -0.085 nan 4.420 nan 0.000 0.222 130 P C 1.755 178.826 177.300 -0.382 0.000 1.147 130 P CA 0.592 63.459 63.100 -0.389 0.000 0.790 130 P CB 0.215 31.585 31.700 -0.550 0.000 0.780 131 V N 0.093 119.746 119.914 -0.434 0.000 2.302 131 V HA -0.153 3.966 4.120 -0.002 0.000 0.243 131 V C 2.602 178.498 176.094 -0.330 0.000 1.036 131 V CA 1.626 63.640 62.300 -0.476 0.000 1.020 131 V CB -1.029 30.238 31.823 -0.926 0.000 0.657 131 V HN 0.013 nan 8.190 nan 0.000 0.453 132 M N -0.450 119.000 119.600 -0.250 0.000 2.476 132 M HA -0.012 4.467 4.480 -0.002 0.000 0.262 132 M C 1.662 177.888 176.300 -0.123 0.000 1.079 132 M CA 1.133 56.355 55.300 -0.131 0.000 1.104 132 M CB -0.858 31.718 32.600 -0.041 0.000 1.409 132 M HN 0.331 nan 8.290 nan 0.000 0.467 133 Q N 0.495 120.206 119.800 -0.147 0.000 2.247 133 Q HA 0.149 4.488 4.340 -0.002 0.000 0.204 133 Q C -0.230 175.678 176.000 -0.152 0.000 0.872 133 Q CA -0.012 55.714 55.803 -0.128 0.000 0.951 133 Q CB 0.296 28.966 28.738 -0.113 0.000 1.099 133 Q HN 0.442 nan 8.270 nan 0.000 0.501 134 K N 1.190 121.474 120.400 -0.194 0.000 3.689 134 K HA -0.196 4.123 4.320 -0.002 0.000 0.276 134 K C -0.040 176.444 176.600 -0.193 0.000 0.932 134 K CA 0.517 56.671 56.287 -0.222 0.000 0.758 134 K CB -0.823 31.544 32.500 -0.222 0.000 1.500 134 K HN 0.179 nan 8.250 nan 0.000 0.448 135 K N 0.093 120.371 120.400 -0.203 0.000 2.478 135 K HA 0.025 4.344 4.320 -0.002 0.000 0.205 135 K C 0.549 177.042 176.600 -0.178 0.000 1.033 135 K CA 0.118 56.303 56.287 -0.170 0.000 1.091 135 K CB 0.857 33.260 32.500 -0.161 0.000 0.844 135 K HN 0.489 nan 8.250 nan 0.000 0.507 136 T N -2.140 112.290 114.554 -0.206 0.000 2.922 136 T HA 0.407 4.756 4.350 -0.002 0.000 0.285 136 T C 1.066 175.672 174.700 -0.158 0.000 1.005 136 T CA -0.743 61.237 62.100 -0.199 0.000 1.061 136 T CB 1.306 70.024 68.868 -0.250 0.000 1.007 136 T HN -0.002 nan 8.240 nan 0.000 0.502 137 L N 0.449 121.595 121.223 -0.128 0.000 2.577 137 L HA 0.428 4.767 4.340 -0.002 0.000 0.225 137 L C 0.799 177.650 176.870 -0.032 0.000 1.053 137 L CA -0.095 54.708 54.840 -0.062 0.000 0.866 137 L CB 0.005 42.038 42.059 -0.044 0.000 1.132 137 L HN 0.916 nan 8.230 nan 0.000 0.486 138 K N -1.924 118.434 120.400 -0.070 0.000 2.931 138 K HA 0.126 4.444 4.320 -0.002 0.000 0.292 138 K C -2.195 174.386 176.600 -0.032 0.000 1.077 138 K CA -0.874 55.408 56.287 -0.008 0.000 0.829 138 K CB 0.137 32.696 32.500 0.097 0.000 1.488 138 K HN -0.194 nan 8.250 nan 0.000 0.358 139 W N 1.652 123.021 121.300 0.115 0.000 2.376 139 W HA 0.317 4.975 4.660 -0.003 0.000 0.322 139 W C 0.313 176.887 176.519 0.092 0.000 1.160 139 W CA -0.265 57.141 57.345 0.101 0.000 1.218 139 W CB 1.158 30.660 29.460 0.069 0.000 1.205 139 W HN 0.315 nan 8.180 nan 0.000 0.559 140 E N 3.690 124.113 120.200 0.372 0.000 2.349 140 E HA 0.182 4.531 4.350 -0.002 0.000 0.262 140 E C -1.839 174.869 176.600 0.181 0.000 1.088 140 E CA -1.479 55.065 56.400 0.241 0.000 0.899 140 E CB -0.012 29.808 29.700 0.198 0.000 1.044 140 E HN 0.087 nan 8.360 nan 0.000 0.420 141 P HA -0.002 nan 4.420 nan 0.000 0.271 141 P C -0.468 176.862 177.300 0.050 0.000 1.233 141 P CA -0.009 63.146 63.100 0.091 0.000 0.789 141 P CB 0.685 32.432 31.700 0.080 0.000 0.951 142 S N -0.828 114.895 115.700 0.038 0.000 2.671 142 S HA 0.630 5.099 4.470 -0.002 0.000 0.277 142 S C -0.983 173.648 174.600 0.053 0.000 1.165 142 S CA -0.638 57.568 58.200 0.010 0.000 0.822 142 S CB 1.289 64.437 63.200 -0.086 0.000 1.150 142 S HN 0.326 nan 8.310 nan 0.000 0.479 143 T N 1.378 115.959 114.554 0.045 0.000 2.892 143 T HA 0.433 4.782 4.350 -0.002 0.000 0.311 143 T C -0.905 173.850 174.700 0.093 0.000 1.033 143 T CA -0.405 61.745 62.100 0.084 0.000 0.991 143 T CB 1.029 69.949 68.868 0.087 0.000 0.981 143 T HN 0.704 nan 8.240 nan 0.000 0.457 144 E N 2.698 122.963 120.200 0.108 0.000 2.289 144 E HA 0.293 4.641 4.350 -0.002 0.000 0.278 144 E C -0.699 175.885 176.600 -0.028 0.000 1.032 144 E CA -0.761 55.676 56.400 0.061 0.000 0.854 144 E CB 0.512 30.297 29.700 0.142 0.000 1.046 144 E HN 0.113 nan 8.360 nan 0.000 0.409 145 K N 4.455 124.816 120.400 -0.065 0.000 2.264 145 K HA 0.284 4.603 4.320 -0.002 0.000 0.277 145 K C -0.519 175.876 176.600 -0.341 0.000 1.067 145 K CA -0.174 55.935 56.287 -0.296 0.000 0.900 145 K CB 0.936 33.354 32.500 -0.136 0.000 1.124 145 K HN 0.492 nan 8.250 nan 0.000 0.469 146 M N 4.645 123.826 119.600 -0.698 0.000 2.209 146 M HA 0.371 4.850 4.480 -0.002 0.000 0.355 146 M C -0.617 175.382 176.300 -0.502 0.000 1.171 146 M CA -0.695 54.256 55.300 -0.581 0.000 1.069 146 M CB 0.475 32.486 32.600 -0.981 0.000 1.622 146 M HN 0.657 nan 8.290 nan 0.000 0.459 147 Y N -0.429 119.647 120.300 -0.374 0.000 2.677 147 Y HA 0.690 5.239 4.550 -0.002 0.000 0.334 147 Y C -1.507 174.346 175.900 -0.078 0.000 1.196 147 Y CA -1.507 56.485 58.100 -0.180 0.000 1.059 147 Y CB 0.639 39.083 38.460 -0.026 0.000 1.315 147 Y HN 0.225 nan 8.280 nan 0.000 0.455 148 V N 3.036 122.923 119.914 -0.045 0.000 2.432 148 V HA 0.496 4.615 4.120 -0.002 0.000 0.275 148 V C -0.222 175.826 176.094 -0.077 0.000 1.043 148 V CA -0.483 61.741 62.300 -0.128 0.000 0.925 148 V CB 1.122 32.917 31.823 -0.047 0.000 0.985 148 V HN 0.761 nan 8.190 nan 0.000 0.466 149 R N 3.964 124.364 120.500 -0.167 0.000 2.435 149 R HA 0.336 4.674 4.340 -0.002 0.000 0.308 149 R C -0.293 175.976 176.300 -0.051 0.000 0.975 149 R CA -0.404 55.655 56.100 -0.069 0.000 0.867 149 R CB 0.554 30.781 30.300 -0.123 0.000 1.171 149 R HN 0.804 nan 8.270 nan 0.000 0.470 150 D N 3.450 123.842 120.400 -0.012 0.000 2.689 150 D HA -0.177 4.461 4.640 -0.002 0.000 0.237 150 D C 0.720 177.005 176.300 -0.025 0.000 1.148 150 D CA 2.137 56.130 54.000 -0.013 0.000 0.656 150 D CB -0.995 39.798 40.800 -0.012 0.000 1.050 150 D HN 1.068 nan 8.370 nan 0.000 0.426 151 G N -2.022 106.760 108.800 -0.030 0.000 2.184 151 G HA2 -0.254 3.705 3.960 -0.002 0.000 0.264 151 G HA3 -0.254 3.705 3.960 -0.002 0.000 0.264 151 G C 0.348 175.212 174.900 -0.060 0.000 0.975 151 G CA 0.405 45.484 45.100 -0.035 0.000 0.642 151 G HN 0.991 nan 8.290 nan 0.000 0.536 152 V N 1.262 121.123 119.914 -0.088 0.000 2.495 152 V HA 0.639 4.758 4.120 -0.002 0.000 0.298 152 V C 0.454 176.431 176.094 -0.195 0.000 1.031 152 V CA -0.970 61.261 62.300 -0.115 0.000 0.871 152 V CB 1.747 33.524 31.823 -0.077 0.000 0.988 152 V HN 0.441 nan 8.190 nan 0.000 0.432 153 L N 5.358 126.421 121.223 -0.266 0.000 2.477 153 L HA 0.389 4.728 4.340 -0.002 0.000 0.272 153 L C 0.253 177.043 176.870 -0.133 0.000 1.157 153 L CA 1.358 56.021 54.840 -0.295 0.000 0.889 153 L CB 0.391 42.116 42.059 -0.556 0.000 1.158 153 L HN 0.822 nan 8.230 nan 0.000 0.473 154 T N 4.047 118.424 114.554 -0.295 0.000 2.863 154 T HA 0.751 5.100 4.350 -0.002 0.000 0.285 154 T C -0.100 174.461 174.700 -0.232 0.000 1.009 154 T CA -0.314 61.592 62.100 -0.325 0.000 0.989 154 T CB 1.641 70.149 68.868 -0.600 0.000 1.004 154 T HN 0.837 nan 8.240 nan 0.000 0.455 155 G N 1.530 110.317 108.800 -0.022 0.000 2.557 155 G HA2 0.591 4.549 3.960 -0.002 0.000 0.310 155 G HA3 0.591 4.549 3.960 -0.002 0.000 0.310 155 G C -1.472 173.463 174.900 0.059 0.000 1.328 155 G CA -0.570 44.577 45.100 0.078 0.000 0.945 155 G HN 0.530 nan 8.290 nan 0.000 0.494 156 D N 1.380 121.848 120.400 0.114 0.000 2.375 156 D HA 0.580 5.219 4.640 -0.002 0.000 0.247 156 D C -0.035 176.295 176.300 0.051 0.000 1.061 156 D CA 0.028 54.092 54.000 0.107 0.000 0.834 156 D CB 2.241 43.146 40.800 0.175 0.000 1.247 156 D HN 0.307 nan 8.370 nan 0.000 0.489 157 I N 0.354 120.935 120.570 0.017 0.000 2.647 157 I HA 0.250 4.419 4.170 -0.002 0.000 0.295 157 I C -0.087 175.960 176.117 -0.117 0.000 1.078 157 I CA -0.829 60.426 61.300 -0.076 0.000 1.048 157 I CB 2.415 40.278 38.000 -0.228 0.000 1.239 157 I HN -0.002 nan 8.210 nan 0.000 0.421 158 T N 6.355 120.847 114.554 -0.103 0.000 2.875 158 T HA 0.406 4.755 4.350 -0.002 0.000 0.307 158 T C 0.149 174.759 174.700 -0.150 0.000 1.013 158 T CA -0.364 61.681 62.100 -0.091 0.000 0.970 158 T CB -0.134 68.709 68.868 -0.042 0.000 0.986 158 T HN 0.256 nan 8.240 nan 0.000 0.536 159 M N 2.375 121.834 119.600 -0.235 0.000 2.471 159 M HA 0.781 5.260 4.480 -0.002 0.000 0.309 159 M C 0.012 176.356 176.300 0.073 0.000 1.186 159 M CA -0.887 54.269 55.300 -0.241 0.000 1.008 159 M CB 1.514 33.645 32.600 -0.782 0.000 1.551 159 M HN 0.537 nan 8.290 nan 0.000 0.477 160 A N 2.317 125.317 122.820 0.301 0.000 2.491 160 A HA 0.690 5.009 4.320 -0.002 0.000 0.293 160 A C -1.504 176.308 177.584 0.380 0.000 1.047 160 A CA -0.670 51.561 52.037 0.324 0.000 0.735 160 A CB 1.159 20.275 19.000 0.194 0.000 1.281 160 A HN 0.771 nan 8.150 nan 0.000 0.398 161 L N 2.499 123.819 121.223 0.161 0.000 2.276 161 L HA 0.433 4.772 4.340 -0.002 0.000 0.286 161 L C -0.096 176.792 176.870 0.030 0.000 1.061 161 L CA -0.822 53.964 54.840 -0.091 0.000 0.807 161 L CB 1.432 43.308 42.059 -0.305 0.000 1.177 161 L HN 0.753 nan 8.230 nan 0.000 0.429 162 L N 5.078 126.271 121.223 -0.050 0.000 2.367 162 L HA 0.367 4.706 4.340 -0.002 0.000 0.275 162 L C -0.495 176.237 176.870 -0.229 0.000 1.129 162 L CA 0.593 55.250 54.840 -0.305 0.000 0.839 162 L CB 0.362 42.322 42.059 -0.166 0.000 1.133 162 L HN 0.413 nan 8.230 nan 0.000 0.453 163 L N 3.091 124.157 121.223 -0.263 0.000 2.299 163 L HA 0.537 4.875 4.340 -0.002 0.000 0.268 163 L C 0.357 177.141 176.870 -0.144 0.000 1.012 163 L CA -1.123 53.616 54.840 -0.169 0.000 0.816 163 L CB 1.035 43.011 42.059 -0.137 0.000 1.355 163 L HN 0.571 nan 8.230 nan 0.000 0.457 164 E N -0.041 120.094 120.200 -0.108 0.000 2.409 164 E HA 0.222 4.570 4.350 -0.002 0.000 0.257 164 E C 0.663 177.222 176.600 -0.069 0.000 1.150 164 E CA 0.663 57.017 56.400 -0.078 0.000 0.942 164 E CB 0.290 29.951 29.700 -0.065 0.000 0.979 164 E HN 0.831 nan 8.360 nan 0.000 0.447 165 G N 1.926 110.697 108.800 -0.048 0.000 2.168 165 G HA2 -0.411 3.548 3.960 -0.002 0.000 0.263 165 G HA3 -0.411 3.548 3.960 -0.002 0.000 0.263 165 G C 0.555 175.436 174.900 -0.031 0.000 0.977 165 G CA 0.549 45.629 45.100 -0.033 0.000 0.659 165 G HN 0.699 nan 8.290 nan 0.000 0.533 166 N N -1.985 116.682 118.700 -0.055 0.000 2.776 166 N HA -0.080 4.659 4.740 -0.002 0.000 0.250 166 N C 0.549 176.019 175.510 -0.066 0.000 1.112 166 N CA 2.137 55.153 53.050 -0.056 0.000 0.733 166 N CB -1.262 37.227 38.487 0.004 0.000 1.097 166 N HN 1.954 nan 8.380 nan 0.000 0.558 167 A N -0.715 122.041 122.820 -0.107 0.000 2.256 167 A HA 0.736 5.055 4.320 -0.002 0.000 0.318 167 A C -0.219 177.242 177.584 -0.205 0.000 1.103 167 A CA -0.212 51.799 52.037 -0.045 0.000 0.860 167 A CB 0.671 19.669 19.000 -0.005 0.000 1.182 167 A HN 0.466 nan 8.150 nan 0.000 0.501 168 H N -1.735 117.381 119.070 0.076 0.000 2.731 168 H HA 0.566 5.121 4.556 -0.002 0.000 0.368 168 H C -1.772 173.674 175.328 0.195 0.000 1.168 168 H CA -0.024 56.090 56.048 0.111 0.000 1.181 168 H CB 1.685 31.503 29.762 0.093 0.000 1.743 168 H HN 0.607 nan 8.280 nan 0.000 0.547 169 Y N 1.854 122.250 120.300 0.161 0.000 2.332 169 Y HA 0.377 4.926 4.550 -0.002 0.000 0.326 169 Y C -0.926 175.105 175.900 0.219 0.000 0.978 169 Y CA -1.004 57.190 58.100 0.156 0.000 1.205 169 Y CB 0.604 39.123 38.460 0.099 0.000 1.131 169 Y HN 0.500 nan 8.280 nan 0.000 0.462 170 R N 3.998 124.514 120.500 0.027 0.000 2.539 170 R HA 0.475 4.814 4.340 -0.002 0.000 0.275 170 R C -1.006 175.188 176.300 -0.176 0.000 1.077 170 R CA -0.207 55.872 56.100 -0.034 0.000 1.097 170 R CB 1.130 31.439 30.300 0.016 0.000 1.018 170 R HN 0.779 nan 8.270 nan 0.000 0.483 171 C N 2.294 121.530 119.300 -0.108 0.000 2.701 171 C HA 0.333 4.792 4.460 -0.002 0.000 0.336 171 C C -1.456 173.465 174.990 -0.114 0.000 1.123 171 C CA -0.724 58.147 59.018 -0.247 0.000 1.326 171 C CB 1.454 28.962 27.740 -0.386 0.000 1.833 171 C HN 0.696 nan 8.230 nan 0.000 0.473 172 D N 4.170 124.523 120.400 -0.078 0.000 2.280 172 D HA 0.491 5.130 4.640 -0.002 0.000 0.236 172 D C -0.648 175.739 176.300 0.144 0.000 1.082 172 D CA 0.105 54.107 54.000 0.004 0.000 0.834 172 D CB 0.865 41.657 40.800 -0.014 0.000 1.100 172 D HN 0.340 nan 8.370 nan 0.000 0.486 173 F N 1.544 121.378 119.950 -0.193 0.000 2.422 173 F HA 0.454 4.980 4.527 -0.001 0.000 0.333 173 F C 0.823 176.536 175.800 -0.145 0.000 1.095 173 F CA -0.932 56.945 58.000 -0.205 0.000 1.038 173 F CB 1.215 40.059 39.000 -0.260 0.000 1.156 173 F HN 0.111 nan 8.300 nan 0.000 0.483 174 R N 1.524 122.013 120.500 -0.019 0.000 2.502 174 R HA 0.555 4.894 4.340 -0.002 0.000 0.298 174 R C -1.724 174.488 176.300 -0.145 0.000 1.018 174 R CA -0.261 55.810 56.100 -0.049 0.000 0.899 174 R CB 1.271 31.546 30.300 -0.042 0.000 1.181 174 R HN 0.706 nan 8.270 nan 0.000 0.444 175 T N 2.969 117.404 114.554 -0.198 0.000 2.829 175 T HA 0.382 4.731 4.350 -0.002 0.000 0.280 175 T C -0.541 173.873 174.700 -0.476 0.000 0.999 175 T CA -0.639 61.231 62.100 -0.383 0.000 0.983 175 T CB 1.685 70.186 68.868 -0.611 0.000 0.968 175 T HN 0.642 nan 8.240 nan 0.000 0.446 176 T N 0.671 114.990 114.554 -0.393 0.000 2.797 176 T HA 0.666 5.014 4.350 -0.002 0.000 0.279 176 T C -1.165 173.388 174.700 -0.245 0.000 0.991 176 T CA -0.768 61.170 62.100 -0.270 0.000 0.979 176 T CB 0.518 69.316 68.868 -0.117 0.000 0.943 176 T HN 0.441 nan 8.240 nan 0.000 0.444 177 Y N 1.296 121.682 120.300 0.143 0.000 2.335 177 Y HA 0.574 5.123 4.550 -0.002 0.000 0.338 177 Y C 0.460 176.516 175.900 0.259 0.000 0.977 177 Y CA -1.058 57.241 58.100 0.331 0.000 1.114 177 Y CB 1.954 40.644 38.460 0.382 0.000 1.182 177 Y HN 0.536 nan 8.280 nan 0.000 0.463 178 K N 2.451 123.169 120.400 0.530 0.000 2.579 178 K HA 0.712 5.031 4.320 -0.002 0.000 0.250 178 K C -0.804 176.027 176.600 0.385 0.000 0.952 178 K CA -0.815 55.702 56.287 0.385 0.000 0.857 178 K CB 2.081 34.704 32.500 0.205 0.000 1.123 178 K HN 0.742 nan 8.250 nan 0.000 0.433 179 A N 2.590 125.590 122.820 0.299 0.000 2.445 179 A HA 0.089 4.407 4.320 -0.002 0.000 0.242 179 A C 0.803 178.409 177.584 0.036 0.000 1.075 179 A CA -0.046 52.016 52.037 0.042 0.000 0.777 179 A CB 0.300 19.120 19.000 -0.300 0.000 1.013 179 A HN 0.833 nan 8.150 nan 0.000 0.493 180 K N 0.681 121.075 120.400 -0.011 0.000 2.147 180 K HA -0.104 4.215 4.320 -0.002 0.000 0.205 180 K C 0.761 177.342 176.600 -0.032 0.000 1.049 180 K CA 1.156 57.430 56.287 -0.021 0.000 0.936 180 K CB 0.060 32.532 32.500 -0.047 0.000 0.722 180 K HN 0.834 nan 8.250 nan 0.000 0.446 181 E N 1.928 122.091 120.200 -0.063 0.000 2.313 181 E HA 0.057 4.406 4.350 -0.002 0.000 0.276 181 E C -0.952 175.623 176.600 -0.042 0.000 1.031 181 E CA -0.287 56.077 56.400 -0.059 0.000 0.857 181 E CB 0.741 30.389 29.700 -0.087 0.000 1.040 181 E HN -0.008 nan 8.360 nan 0.000 0.408 182 K N 1.696 122.082 120.400 -0.023 0.000 2.144 182 K HA 0.365 4.684 4.320 -0.002 0.000 0.270 182 K C 0.648 177.240 176.600 -0.013 0.000 1.005 182 K CA 0.212 56.495 56.287 -0.007 0.000 0.932 182 K CB 1.159 33.657 32.500 -0.003 0.000 1.021 182 K HN 0.814 nan 8.250 nan 0.000 0.462 183 G N 0.308 109.110 108.800 0.003 0.000 2.176 183 G HA2 -0.252 3.707 3.960 -0.002 0.000 0.253 183 G HA3 -0.252 3.707 3.960 -0.002 0.000 0.253 183 G C 0.182 175.076 174.900 -0.009 0.000 0.979 183 G CA -0.065 45.034 45.100 -0.001 0.000 0.641 183 G HN 0.404 nan 8.290 nan 0.000 0.530 184 V N 2.345 122.241 119.914 -0.031 0.000 2.584 184 V HA 0.132 4.251 4.120 -0.002 0.000 0.303 184 V C 1.395 177.500 176.094 0.019 0.000 1.035 184 V CA 0.060 62.306 62.300 -0.090 0.000 1.172 184 V CB 1.145 32.774 31.823 -0.324 0.000 0.896 184 V HN 0.365 nan 8.190 nan 0.000 0.486 185 K N 5.186 125.578 120.400 -0.014 0.000 2.491 185 K HA 0.074 4.393 4.320 -0.002 0.000 0.279 185 K C -0.415 176.230 176.600 0.075 0.000 1.026 185 K CA 0.295 56.590 56.287 0.013 0.000 1.070 185 K CB 0.041 32.527 32.500 -0.023 0.000 0.887 185 K HN 0.517 nan 8.250 nan 0.000 0.481 186 L N 7.404 128.652 121.223 0.041 0.000 2.350 186 L HA 0.328 4.666 4.340 -0.002 0.000 0.275 186 L C -1.580 175.263 176.870 -0.046 0.000 1.099 186 L CA -1.796 53.029 54.840 -0.026 0.000 0.808 186 L CB 1.144 43.158 42.059 -0.075 0.000 1.149 186 L HN 0.553 nan 8.230 nan 0.000 0.442 187 P HA 0.227 nan 4.420 nan 0.000 0.278 187 P C -0.396 176.915 177.300 0.019 0.000 1.266 187 P CA -0.369 62.695 63.100 -0.060 0.000 0.807 187 P CB 1.118 32.741 31.700 -0.129 0.000 1.094 188 G N -0.736 108.095 108.800 0.053 0.000 2.522 188 G HA2 0.238 4.197 3.960 -0.002 0.000 0.304 188 G HA3 0.238 4.197 3.960 -0.002 0.000 0.304 188 G C -1.055 173.978 174.900 0.221 0.000 1.210 188 G CA -0.631 44.541 45.100 0.120 0.000 0.960 188 G HN 0.448 nan 8.290 nan 0.000 0.497 189 Y N 2.375 122.717 120.300 0.070 0.000 2.895 189 Y HA 0.163 4.711 4.550 -0.002 0.000 0.334 189 Y C 1.143 177.005 175.900 -0.062 0.000 1.261 189 Y CA 1.229 59.318 58.100 -0.020 0.000 1.560 189 Y CB -0.007 38.407 38.460 -0.077 0.000 1.253 189 Y HN 0.734 nan 8.280 nan 0.000 0.582 190 H N 3.184 121.859 119.070 -0.659 0.000 2.883 190 H HA 0.451 5.006 4.556 -0.003 0.000 0.277 190 H C -1.988 172.689 175.328 -1.085 0.000 1.451 190 H CA -1.267 54.390 56.048 -0.652 0.000 1.157 190 H CB 0.613 30.240 29.762 -0.225 0.000 1.851 190 H HN 0.453 nan 8.280 nan 0.000 0.566 191 F N -0.572 119.178 119.950 -0.333 0.000 2.593 191 F HA 0.610 5.137 4.527 -0.000 0.000 0.320 191 F C -0.411 175.068 175.800 -0.535 0.000 1.060 191 F CA -1.067 56.615 58.000 -0.530 0.000 0.940 191 F CB 2.397 40.992 39.000 -0.675 0.000 1.268 191 F HN 0.305 nan 8.300 nan 0.000 0.475 192 V N 1.616 121.387 119.914 -0.239 0.000 2.488 192 V HA 0.289 4.408 4.120 -0.002 0.000 0.293 192 V C -1.137 174.757 176.094 -0.334 0.000 1.027 192 V CA -0.846 61.251 62.300 -0.337 0.000 0.862 192 V CB 1.459 33.052 31.823 -0.384 0.000 1.008 192 V HN 0.604 nan 8.190 nan 0.000 0.428 193 D N 3.486 123.752 120.400 -0.222 0.000 2.345 193 D HA 0.413 5.051 4.640 -0.002 0.000 0.247 193 D C -0.136 175.948 176.300 -0.360 0.000 1.108 193 D CA 0.221 54.135 54.000 -0.144 0.000 0.894 193 D CB 0.685 41.461 40.800 -0.039 0.000 1.203 193 D HN 0.504 nan 8.370 nan 0.000 0.430 194 H N 0.020 119.034 119.070 -0.093 0.000 2.797 194 H HA 0.523 5.078 4.556 -0.002 0.000 0.372 194 H C -0.799 174.491 175.328 -0.064 0.000 1.168 194 H CA -0.698 55.285 56.048 -0.108 0.000 1.163 194 H CB 2.263 31.950 29.762 -0.124 0.000 1.778 194 H HN 0.325 nan 8.280 nan 0.000 0.551 195 C N 3.893 123.258 119.300 0.110 0.000 2.982 195 C HA 0.422 4.881 4.460 -0.002 0.000 0.372 195 C C -0.640 174.426 174.990 0.127 0.000 1.061 195 C CA -0.502 58.589 59.018 0.122 0.000 1.309 195 C CB -0.973 26.855 27.740 0.147 0.000 1.766 195 C HN 0.748 nan 8.230 nan 0.000 0.504 196 I N 5.784 126.434 120.570 0.133 0.000 2.493 196 I HA 0.739 4.908 4.170 -0.002 0.000 0.298 196 I C -0.683 175.576 176.117 0.237 0.000 0.998 196 I CA 0.126 61.513 61.300 0.146 0.000 1.137 196 I CB 1.508 39.567 38.000 0.099 0.000 1.310 196 I HN 0.825 nan 8.210 nan 0.000 0.445 197 E N 6.850 127.209 120.200 0.264 0.000 2.372 197 E HA 0.401 4.749 4.350 -0.002 0.000 0.279 197 E C -1.377 175.375 176.600 0.253 0.000 0.946 197 E CA -0.839 55.721 56.400 0.266 0.000 0.769 197 E CB 2.065 31.914 29.700 0.249 0.000 1.230 197 E HN 0.433 nan 8.360 nan 0.000 0.442 198 I N 3.197 123.903 120.570 0.228 0.000 2.322 198 I HA 0.057 4.226 4.170 -0.002 0.000 0.292 198 I C 1.054 177.262 176.117 0.151 0.000 1.060 198 I CA -0.255 61.166 61.300 0.203 0.000 1.309 198 I CB 0.472 38.608 38.000 0.228 0.000 1.415 198 I HN 0.561 nan 8.210 nan 0.000 0.492 199 L N 4.981 126.270 121.223 0.109 0.000 2.156 199 L HA -0.046 4.292 4.340 -0.002 0.000 0.208 199 L C 0.787 177.651 176.870 -0.009 0.000 1.095 199 L CA 0.758 55.620 54.840 0.037 0.000 0.770 199 L CB -0.369 41.691 42.059 0.002 0.000 0.914 199 L HN 0.758 nan 8.230 nan 0.000 0.439 200 S N -1.353 114.337 115.700 -0.016 0.000 2.567 200 S HA 0.583 5.051 4.470 -0.002 0.000 0.270 200 S C -1.121 173.408 174.600 -0.119 0.000 1.152 200 S CA -0.959 57.167 58.200 -0.123 0.000 0.835 200 S CB 1.957 65.078 63.200 -0.130 0.000 1.115 200 S HN 0.370 nan 8.310 nan 0.000 0.459 201 H N -1.411 117.510 119.070 -0.249 0.000 3.068 201 H HA 0.681 5.235 4.556 -0.002 0.000 0.342 201 H C -1.400 173.686 175.328 -0.403 0.000 1.284 201 H CA -0.713 55.099 56.048 -0.394 0.000 1.181 201 H CB 0.247 29.605 29.762 -0.673 0.000 1.898 201 H HN 0.643 nan 8.280 nan 0.000 0.540 202 D N 1.062 121.325 120.400 -0.228 0.000 2.433 202 D HA 0.097 4.736 4.640 -0.002 0.000 0.255 202 D C 0.823 177.027 176.300 -0.160 0.000 1.226 202 D CA -0.721 53.162 54.000 -0.195 0.000 1.015 202 D CB 0.889 41.608 40.800 -0.137 0.000 1.091 202 D HN 0.518 nan 8.370 nan 0.000 0.527 203 K N 0.157 120.484 120.400 -0.122 0.000 2.015 203 K HA -0.186 4.133 4.320 -0.002 0.000 0.220 203 K C 0.836 177.400 176.600 -0.060 0.000 1.055 203 K CA 1.638 57.878 56.287 -0.078 0.000 0.951 203 K CB -0.794 31.674 32.500 -0.054 0.000 0.725 203 K HN 0.524 nan 8.250 nan 0.000 0.449 204 D N -0.657 119.720 120.400 -0.039 0.000 2.358 204 D HA 0.059 4.698 4.640 -0.002 0.000 0.224 204 D C -0.499 175.869 176.300 0.113 0.000 1.123 204 D CA -0.237 53.789 54.000 0.044 0.000 0.833 204 D CB -0.130 40.669 40.800 -0.002 0.000 0.946 204 D HN 0.194 nan 8.370 nan 0.000 0.505 205 Y N -0.075 120.111 120.300 -0.189 0.000 3.689 205 Y HA -0.269 4.280 4.550 -0.002 0.000 0.221 205 Y C 1.277 176.997 175.900 -0.300 0.000 1.247 205 Y CA -0.007 57.878 58.100 -0.358 0.000 1.671 205 Y CB -2.511 35.631 38.460 -0.530 0.000 1.521 205 Y HN 0.149 nan 8.280 nan 0.000 0.632 206 N N 0.504 119.158 118.700 -0.076 0.000 2.415 206 N HA 0.024 4.762 4.740 -0.002 0.000 0.176 206 N C 0.223 175.704 175.510 -0.047 0.000 1.042 206 N CA 0.787 53.817 53.050 -0.033 0.000 0.902 206 N CB 0.266 38.740 38.487 -0.021 0.000 0.986 206 N HN 0.442 nan 8.380 nan 0.000 0.447 207 K N 0.954 121.291 120.400 -0.104 0.000 2.545 207 K HA 0.484 4.803 4.320 -0.002 0.000 0.252 207 K C -1.291 175.219 176.600 -0.150 0.000 0.948 207 K CA -0.375 55.858 56.287 -0.090 0.000 0.827 207 K CB 2.948 35.407 32.500 -0.068 0.000 1.128 207 K HN -0.288 nan 8.250 nan 0.000 0.429 208 V N 2.674 122.507 119.914 -0.135 0.000 2.709 208 V HA 0.349 4.467 4.120 -0.002 0.000 0.308 208 V C -0.635 175.444 176.094 -0.025 0.000 1.062 208 V CA -0.988 61.225 62.300 -0.144 0.000 0.901 208 V CB 2.098 33.703 31.823 -0.364 0.000 1.003 208 V HN 0.621 nan 8.190 nan 0.000 0.425 209 K N 3.856 124.254 120.400 -0.003 0.000 2.263 209 K HA 0.641 4.960 4.320 -0.002 0.000 0.272 209 K C -1.436 175.217 176.600 0.088 0.000 1.033 209 K CA -0.524 55.784 56.287 0.035 0.000 0.884 209 K CB 1.379 33.885 32.500 0.010 0.000 1.107 209 K HN 0.510 nan 8.250 nan 0.000 0.460 210 L N 4.901 126.198 121.223 0.123 0.000 2.334 210 L HA 0.552 4.891 4.340 -0.002 0.000 0.270 210 L C -1.564 175.433 176.870 0.212 0.000 1.018 210 L CA -0.586 54.358 54.840 0.173 0.000 0.811 210 L CB 1.323 43.490 42.059 0.179 0.000 1.271 210 L HN 0.690 nan 8.230 nan 0.000 0.443 211 Y N 2.117 122.458 120.300 0.068 0.000 2.519 211 Y HA 0.570 5.119 4.550 -0.003 0.000 0.336 211 Y C -1.385 174.559 175.900 0.073 0.000 1.089 211 Y CA -0.644 57.484 58.100 0.046 0.000 1.025 211 Y CB 1.363 39.849 38.460 0.043 0.000 1.318 211 Y HN 0.734 nan 8.280 nan 0.000 0.452 212 E N 3.552 123.329 120.200 -0.704 0.000 2.356 212 E HA 0.295 4.644 4.350 -0.002 0.000 0.275 212 E C -2.261 173.975 176.600 -0.606 0.000 0.904 212 E CA -0.799 55.321 56.400 -0.466 0.000 0.757 212 E CB 1.637 31.236 29.700 -0.168 0.000 1.232 212 E HN 0.769 nan 8.360 nan 0.000 0.442 213 H N 1.632 120.482 119.070 -0.368 0.000 2.689 213 H HA 0.735 5.290 4.556 -0.002 0.000 0.346 213 H C -1.963 173.319 175.328 -0.077 0.000 1.037 213 H CA -0.233 55.699 56.048 -0.193 0.000 1.234 213 H CB 1.560 31.299 29.762 -0.038 0.000 1.572 213 H HN 0.556 nan 8.280 nan 0.000 0.524 214 A N 4.234 126.980 122.820 -0.124 0.000 2.449 214 A HA 0.720 5.039 4.320 -0.002 0.000 0.302 214 A C -1.546 175.853 177.584 -0.308 0.000 1.048 214 A CA -0.551 51.302 52.037 -0.307 0.000 0.708 214 A CB 1.498 20.346 19.000 -0.254 0.000 1.274 214 A HN 0.459 nan 8.150 nan 0.000 0.410 215 V N 1.116 120.819 119.914 -0.352 0.000 2.668 215 V HA 0.686 4.805 4.120 -0.002 0.000 0.304 215 V C 0.356 176.313 176.094 -0.229 0.000 1.071 215 V CA -0.372 61.788 62.300 -0.232 0.000 0.894 215 V CB 1.555 33.280 31.823 -0.163 0.000 1.008 215 V HN 1.432 nan 8.190 nan 0.000 0.425 216 A N 3.817 126.427 122.820 -0.350 0.000 2.316 216 A HA 0.921 5.240 4.320 -0.002 0.000 0.284 216 A C -0.370 177.137 177.584 -0.127 0.000 1.115 216 A CA 0.054 51.829 52.037 -0.437 0.000 0.812 216 A CB 0.384 18.702 19.000 -1.136 0.000 1.064 216 A HN 1.482 nan 8.150 nan 0.000 0.489 217 H N -2.378 116.680 119.070 -0.020 0.000 2.948 217 H HA 0.576 5.131 4.556 -0.001 0.000 0.315 217 H C -0.313 175.200 175.328 0.309 0.000 1.360 217 H CA -0.124 55.984 56.048 0.099 0.000 1.125 217 H CB 0.711 30.510 29.762 0.062 0.000 1.844 217 H HN 0.168 nan 8.280 nan 0.000 0.529 218 S N 0.103 116.105 115.700 0.504 0.000 2.557 218 S HA 0.457 4.926 4.470 -0.002 0.000 0.223 218 S C 0.997 175.939 174.600 0.570 0.000 0.969 218 S CA 0.056 58.576 58.200 0.534 0.000 0.927 218 S CB -0.311 63.152 63.200 0.439 0.000 0.806 218 S HN 1.153 nan 8.310 nan 0.000 0.489 219 G N 1.760 110.878 108.800 0.530 0.000 2.752 219 G HA2 -0.239 3.720 3.960 -0.002 0.000 0.234 219 G HA3 -0.239 3.720 3.960 -0.002 0.000 0.234 219 G C -0.463 174.462 174.900 0.042 0.000 1.367 219 G CA -0.807 44.305 45.100 0.020 0.000 0.879 219 G HN 0.369 nan 8.290 nan 0.000 0.563 220 L N 1.942 123.137 121.223 -0.047 0.000 2.439 220 L HA 0.256 4.595 4.340 -0.002 0.000 0.269 220 L C 0.202 177.092 176.870 0.033 0.000 1.179 220 L CA -0.774 54.056 54.840 -0.017 0.000 0.828 220 L CB 0.855 42.888 42.059 -0.043 0.000 1.106 220 L HN 0.691 nan 8.230 nan 0.000 0.467 221 P HA 0.031 nan 4.420 nan 0.000 0.226 221 P C 0.019 177.324 177.300 0.009 0.000 1.161 221 P CA 0.057 63.161 63.100 0.006 0.000 0.804 221 P CB 0.224 31.927 31.700 0.005 0.000 0.829 222 D N 0.000 120.420 120.400 0.034 0.000 6.856 222 D HA 0.000 4.639 4.640 -0.002 0.000 0.175 222 D CA 0.000 54.020 54.000 0.033 0.000 0.868 222 D CB 0.000 40.842 40.800 0.071 0.000 0.688 222 D HN 0.000 nan 8.370 nan 0.000 0.683