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 3iqf_1_B DATA FIRST_RESID 2 DATA SEQUENCE TVAKAIFIKC GNLGTSMMMD MLLDERADRE DVEFRVVGTS VKMDPECVEA DATA SEQUENCE AVEMALDIAE DFEPDFIVYG GPNPAAPGPS KAREMLADSE YPAVIIGDAP DATA SEQUENCE GLKVKDEMEE QGLGYILVKP DAMLGARREF LDPVEMAIYN ADLMKVLAAT DATA SEQUENCE GVFRVVQEAF DELIEKAKED EISENDLPKL VIDRNTLLER EEFENPYAMV DATA SEQUENCE KAMAALEIAE NVADVSVEGC FVEQDKERYV PIVASAHEMM RKAAELADEA DATA SEQUENCE RELEKSNDAV LRTPHAPDGK VLSKRKFMED PE 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.691 174.700 -0.015 0.000 1.109 2 T CA 0.000 62.094 62.100 -0.010 0.000 1.349 2 T CB 0.000 68.868 68.868 -0.000 0.000 0.612 3 V N 4.197 124.092 119.914 -0.031 0.000 2.384 3 V HA 0.799 4.919 4.120 -0.001 0.000 0.287 3 V C 0.844 176.910 176.094 -0.047 0.000 1.020 3 V CA -0.547 61.724 62.300 -0.050 0.000 0.850 3 V CB 1.150 32.929 31.823 -0.074 0.000 0.987 3 V HN 1.171 nan 8.190 nan 0.000 0.436 4 A N 5.764 128.575 122.820 -0.015 0.000 2.363 4 A HA 0.646 4.966 4.320 -0.001 0.000 0.270 4 A C 0.029 177.598 177.584 -0.024 0.000 1.121 4 A CA -0.323 51.733 52.037 0.031 0.000 0.800 4 A CB 0.334 19.428 19.000 0.157 0.000 1.052 4 A HN 0.822 nan 8.150 nan 0.000 0.493 5 K N 0.679 121.028 120.400 -0.084 0.000 2.324 5 K HA 0.718 5.038 4.320 -0.001 0.000 0.253 5 K C -0.688 175.813 176.600 -0.165 0.000 0.932 5 K CA -0.336 55.866 56.287 -0.141 0.000 0.799 5 K CB 2.392 34.550 32.500 -0.571 0.000 1.154 5 K HN 0.872 nan 8.250 nan 0.000 0.425 6 A N 2.868 125.724 122.820 0.059 0.000 2.572 6 A HA 0.674 4.993 4.320 -0.001 0.000 0.295 6 A C -1.280 176.249 177.584 -0.093 0.000 1.072 6 A CA -0.770 51.023 52.037 -0.406 0.000 0.691 6 A CB 0.942 19.165 19.000 -1.295 0.000 1.291 6 A HN 0.670 nan 8.150 nan 0.000 0.404 7 I N 0.991 121.372 120.570 -0.315 0.000 2.404 7 I HA 0.458 4.627 4.170 -0.001 0.000 0.293 7 I C -1.282 174.586 176.117 -0.416 0.000 0.992 7 I CA -0.319 60.848 61.300 -0.222 0.000 1.149 7 I CB 1.515 39.418 38.000 -0.161 0.000 1.315 7 I HN 0.523 nan 8.210 nan 0.000 0.446 8 F N 6.184 126.019 119.950 -0.193 0.000 2.436 8 F HA 0.549 5.076 4.527 -0.000 0.000 0.340 8 F C 0.113 175.842 175.800 -0.118 0.000 1.113 8 F CA -0.542 57.351 58.000 -0.179 0.000 1.022 8 F CB 1.249 40.089 39.000 -0.267 0.000 1.128 8 F HN 0.151 nan 8.300 nan 0.000 0.466 9 I N 3.926 124.524 120.570 0.048 0.000 2.378 9 I HA 0.371 4.541 4.170 -0.001 0.000 0.291 9 I C -0.709 175.337 176.117 -0.119 0.000 0.992 9 I CA -0.753 60.561 61.300 0.023 0.000 1.154 9 I CB 1.496 39.586 38.000 0.150 0.000 1.315 9 I HN 0.460 nan 8.210 nan 0.000 0.448 10 K N 6.009 126.344 120.400 -0.109 0.000 2.483 10 K HA 0.612 4.931 4.320 -0.001 0.000 0.256 10 K C -1.547 174.977 176.600 -0.128 0.000 0.961 10 K CA -0.506 55.681 56.287 -0.167 0.000 0.873 10 K CB 1.850 34.292 32.500 -0.096 0.000 1.107 10 K HN 0.548 nan 8.250 nan 0.000 0.432 11 C N 2.211 121.397 119.300 -0.191 0.000 2.397 11 C HA 0.788 5.248 4.460 -0.001 0.000 0.325 11 C C 0.717 175.692 174.990 -0.025 0.000 1.201 11 C CA -0.427 58.568 59.018 -0.039 0.000 1.377 11 C CB 0.356 28.160 27.740 0.106 0.000 2.038 11 C HN 1.123 nan 8.230 nan 0.000 0.457 12 G N 3.893 112.697 108.800 0.007 0.000 2.725 12 G HA2 -0.048 3.912 3.960 -0.001 0.000 0.220 12 G HA3 -0.048 3.912 3.960 -0.001 0.000 0.220 12 G C -1.110 173.792 174.900 0.004 0.000 1.357 12 G CA -0.324 44.789 45.100 0.021 0.000 0.866 12 G HN 0.922 nan 8.290 nan 0.000 0.548 13 N N -1.272 117.442 118.700 0.023 0.000 2.310 13 N HA 0.715 5.454 4.740 -0.001 0.000 0.292 13 N C -1.072 174.471 175.510 0.055 0.000 1.049 13 N CA -0.700 52.368 53.050 0.029 0.000 0.849 13 N CB 1.458 39.967 38.487 0.038 0.000 1.532 13 N HN 0.606 nan 8.380 nan 0.000 0.479 14 L N 1.407 122.664 121.223 0.058 0.000 2.333 14 L HA 0.609 4.949 4.340 -0.001 0.000 0.263 14 L C 1.675 178.612 176.870 0.110 0.000 1.014 14 L CA -0.394 54.503 54.840 0.094 0.000 0.820 14 L CB 1.588 43.702 42.059 0.091 0.000 1.352 14 L HN 0.786 nan 8.230 nan 0.000 0.421 15 G N 0.367 109.256 108.800 0.148 0.000 2.469 15 G HA2 -0.231 3.728 3.960 -0.001 0.000 0.219 15 G HA3 -0.231 3.728 3.960 -0.001 0.000 0.219 15 G C 1.033 176.087 174.900 0.257 0.000 1.150 15 G CA 1.553 46.770 45.100 0.195 0.000 0.763 15 G HN 0.648 nan 8.290 nan 0.000 0.561 16 T N 1.192 115.898 114.554 0.254 0.000 2.857 16 T HA -0.109 4.241 4.350 -0.001 0.000 0.266 16 T C 2.891 177.636 174.700 0.075 0.000 1.048 16 T CA 1.774 64.020 62.100 0.245 0.000 1.139 16 T CB -0.302 68.727 68.868 0.268 0.000 0.874 16 T HN 0.534 nan 8.240 nan 0.000 0.455 17 S N 1.313 117.049 115.700 0.061 0.000 2.406 17 S HA 0.030 4.500 4.470 -0.001 0.000 0.228 17 S C 2.107 176.672 174.600 -0.058 0.000 1.020 17 S CA 0.628 58.828 58.200 -0.000 0.000 0.965 17 S CB -0.548 62.642 63.200 -0.018 0.000 0.798 17 S HN 0.387 nan 8.310 nan 0.000 0.488 18 M N -0.025 119.555 119.600 -0.034 0.000 2.175 18 M HA 0.102 4.581 4.480 -0.001 0.000 0.264 18 M C 1.787 178.010 176.300 -0.130 0.000 1.063 18 M CA 1.405 56.669 55.300 -0.059 0.000 1.119 18 M CB -0.097 32.501 32.600 -0.005 0.000 1.377 18 M HN 0.287 nan 8.290 nan 0.000 0.415 19 M N -0.359 119.129 119.600 -0.186 0.000 2.414 19 M HA 0.047 4.527 4.480 -0.001 0.000 0.251 19 M C 1.940 178.009 176.300 -0.385 0.000 1.116 19 M CA 0.407 55.515 55.300 -0.319 0.000 1.056 19 M CB -0.258 32.020 32.600 -0.537 0.000 1.388 19 M HN 0.484 nan 8.290 nan 0.000 0.487 20 M N 0.582 119.984 119.600 -0.330 0.000 2.082 20 M HA -0.225 4.255 4.480 -0.001 0.000 0.258 20 M C 1.329 177.293 176.300 -0.561 0.000 1.069 20 M CA 2.396 57.502 55.300 -0.324 0.000 1.102 20 M CB -1.285 31.230 32.600 -0.142 0.000 1.336 20 M HN 0.133 nan 8.290 nan 0.000 0.404 21 D N 0.793 120.665 120.400 -0.879 0.000 2.144 21 D HA -0.171 4.469 4.640 -0.001 0.000 0.200 21 D C 1.929 177.934 176.300 -0.492 0.000 0.978 21 D CA 1.549 54.830 54.000 -1.199 0.000 0.833 21 D CB -0.576 39.310 40.800 -1.524 0.000 0.961 21 D HN 0.556 nan 8.370 nan 0.000 0.470 22 M N 0.099 119.492 119.600 -0.345 0.000 2.349 22 M HA 0.059 4.539 4.480 -0.001 0.000 0.266 22 M C 2.332 178.560 176.300 -0.119 0.000 1.076 22 M CA 0.527 55.718 55.300 -0.182 0.000 1.126 22 M CB -0.106 32.397 32.600 -0.162 0.000 1.392 22 M HN -0.045 nan 8.290 nan 0.000 0.440 23 L N 0.208 121.332 121.223 -0.164 0.000 2.353 23 L HA -0.150 4.190 4.340 -0.001 0.000 0.220 23 L C 1.909 178.829 176.870 0.084 0.000 1.133 23 L CA 0.697 55.498 54.840 -0.064 0.000 0.798 23 L CB -0.482 41.505 42.059 -0.121 0.000 0.922 23 L HN 0.378 nan 8.230 nan 0.000 0.445 24 L N -1.341 119.904 121.223 0.036 0.000 2.529 24 L HA 0.121 4.461 4.340 -0.001 0.000 0.223 24 L C 0.227 177.027 176.870 -0.117 0.000 1.113 24 L CA 0.233 55.110 54.840 0.061 0.000 0.861 24 L CB 0.057 42.208 42.059 0.154 0.000 1.012 24 L HN 0.110 nan 8.230 nan 0.000 0.461 25 D N 0.259 120.651 120.400 -0.013 0.000 3.118 25 D HA -0.019 4.621 4.640 -0.001 0.000 0.286 25 D C 1.236 177.543 176.300 0.011 0.000 1.255 25 D CA 0.015 53.987 54.000 -0.047 0.000 0.748 25 D CB 0.554 41.315 40.800 -0.065 0.000 1.332 25 D HN 0.136 nan 8.370 nan 0.000 0.575 26 E N 0.623 120.866 120.200 0.071 0.000 2.265 26 E HA -0.141 4.209 4.350 -0.001 0.000 0.196 26 E C 0.680 177.297 176.600 0.028 0.000 0.996 26 E CA 0.628 57.059 56.400 0.051 0.000 0.832 26 E CB 0.110 29.858 29.700 0.080 0.000 0.756 26 E HN 0.377 nan 8.360 nan 0.000 0.491 27 R N -0.292 120.225 120.500 0.028 0.000 2.565 27 R HA 0.396 4.735 4.340 -0.001 0.000 0.347 27 R C 0.462 176.759 176.300 -0.005 0.000 1.010 27 R CA 0.342 56.449 56.100 0.011 0.000 1.126 27 R CB 0.774 31.084 30.300 0.016 0.000 1.331 27 R HN 0.190 nan 8.270 nan 0.000 0.552 28 A N 2.411 125.221 122.820 -0.017 0.000 2.826 28 A HA -0.223 4.097 4.320 -0.001 0.000 0.274 28 A C 0.653 178.213 177.584 -0.040 0.000 1.443 28 A CA 1.613 53.627 52.037 -0.037 0.000 0.833 28 A CB -1.684 17.296 19.000 -0.034 0.000 1.023 28 A HN 0.616 nan 8.150 nan 0.000 0.600 29 D N -1.440 118.941 120.400 -0.031 0.000 2.433 29 D HA 0.147 4.786 4.640 -0.001 0.000 0.211 29 D C 0.543 176.821 176.300 -0.036 0.000 1.114 29 D CA -0.105 53.879 54.000 -0.027 0.000 0.837 29 D CB -0.108 40.687 40.800 -0.008 0.000 0.984 29 D HN 0.620 nan 8.370 nan 0.000 0.505 30 R N 0.789 121.252 120.500 -0.062 0.000 2.442 30 R HA 0.202 4.542 4.340 -0.001 0.000 0.291 30 R C 0.364 176.609 176.300 -0.092 0.000 1.069 30 R CA 0.184 56.236 56.100 -0.081 0.000 1.022 30 R CB 0.809 31.023 30.300 -0.143 0.000 0.976 30 R HN 0.151 nan 8.270 nan 0.000 0.443 31 E N 0.861 121.021 120.200 -0.067 0.000 2.472 31 E HA -0.074 4.275 4.350 -0.001 0.000 0.196 31 E C 0.188 176.746 176.600 -0.071 0.000 1.033 31 E CA 0.253 56.615 56.400 -0.063 0.000 0.886 31 E CB 0.433 30.110 29.700 -0.039 0.000 0.944 31 E HN 0.577 nan 8.360 nan 0.000 0.492 32 D N 0.277 120.631 120.400 -0.076 0.000 2.395 32 D HA -0.010 4.629 4.640 -0.001 0.000 0.213 32 D C 0.330 176.574 176.300 -0.094 0.000 1.110 32 D CA -0.023 53.941 54.000 -0.060 0.000 0.835 32 D CB 0.274 41.061 40.800 -0.022 0.000 0.965 32 D HN 0.016 nan 8.370 nan 0.000 0.505 33 V N -3.253 116.549 119.914 -0.187 0.000 3.007 33 V HA 0.732 4.852 4.120 -0.001 0.000 0.311 33 V C -1.138 174.693 176.094 -0.439 0.000 1.120 33 V CA -0.982 61.115 62.300 -0.338 0.000 0.980 33 V CB 2.406 33.894 31.823 -0.559 0.000 1.033 33 V HN 0.028 nan 8.190 nan 0.000 0.429 34 E N 2.090 122.027 120.200 -0.439 0.000 2.278 34 E HA 0.647 4.997 4.350 -0.001 0.000 0.272 34 E C -2.049 174.548 176.600 -0.005 0.000 0.890 34 E CA -0.577 55.670 56.400 -0.254 0.000 0.770 34 E CB 2.180 31.892 29.700 0.020 0.000 1.212 34 E HN 0.728 nan 8.360 nan 0.000 0.415 35 F N 2.344 122.385 119.950 0.151 0.000 2.546 35 F HA 0.630 5.156 4.527 -0.001 0.000 0.320 35 F C 0.443 176.190 175.800 -0.088 0.000 1.076 35 F CA -1.350 56.720 58.000 0.118 0.000 0.928 35 F CB 1.686 40.753 39.000 0.111 0.000 1.189 35 F HN 0.117 nan 8.300 nan 0.000 0.465 36 R N 1.480 121.980 120.500 -0.000 0.000 2.637 36 R HA 0.718 5.057 4.340 -0.001 0.000 0.291 36 R C -1.440 174.844 176.300 -0.026 0.000 0.963 36 R CA -0.990 54.988 56.100 -0.203 0.000 0.901 36 R CB 2.364 32.317 30.300 -0.578 0.000 1.160 36 R HN 0.419 nan 8.270 nan 0.000 0.457 37 V N 2.785 122.671 119.914 -0.047 0.000 2.531 37 V HA 0.536 4.656 4.120 -0.001 0.000 0.301 37 V C -0.142 175.926 176.094 -0.044 0.000 1.034 37 V CA -0.838 61.453 62.300 -0.015 0.000 0.865 37 V CB 1.966 33.761 31.823 -0.046 0.000 0.995 37 V HN 0.624 nan 8.190 nan 0.000 0.424 38 V N 1.662 121.560 119.914 -0.028 0.000 3.078 38 V HA 1.161 5.281 4.120 -0.001 0.000 0.311 38 V C -0.093 175.994 176.094 -0.011 0.000 1.138 38 V CA 0.049 62.333 62.300 -0.027 0.000 1.007 38 V CB 1.766 33.571 31.823 -0.031 0.000 1.045 38 V HN 1.354 nan 8.190 nan 0.000 0.432 39 G N 0.917 109.713 108.800 -0.007 0.000 2.342 39 G HA2 0.534 4.494 3.960 -0.001 0.000 0.297 39 G HA3 0.534 4.494 3.960 -0.001 0.000 0.297 39 G C -0.200 174.705 174.900 0.007 0.000 1.313 39 G CA 0.223 45.324 45.100 0.003 0.000 0.830 39 G HN 1.813 nan 8.290 nan 0.000 0.506 40 T N -2.287 112.276 114.554 0.016 0.000 3.266 40 T HA 0.568 4.918 4.350 -0.001 0.000 0.278 40 T C 0.972 175.679 174.700 0.013 0.000 1.010 40 T CA 1.096 63.207 62.100 0.019 0.000 0.909 40 T CB -0.041 68.848 68.868 0.034 0.000 1.122 40 T HN 2.232 nan 8.240 nan 0.000 0.536 41 S N 1.193 116.895 115.700 0.002 0.000 3.790 41 S HA -0.299 4.170 4.470 -0.001 0.000 0.628 41 S C 1.471 176.074 174.600 0.006 0.000 2.348 41 S CA 1.990 60.190 58.200 -0.000 0.000 3.927 41 S CB -1.459 61.742 63.200 0.002 0.000 0.236 41 S HN 1.509 nan 8.310 nan 0.000 0.953 42 V N 0.394 120.314 119.914 0.011 0.000 2.970 42 V HA 0.281 4.401 4.120 -0.001 0.000 0.260 42 V C 0.968 177.079 176.094 0.028 0.000 1.100 42 V CA 1.796 64.107 62.300 0.018 0.000 1.122 42 V CB -0.793 31.040 31.823 0.017 0.000 0.721 42 V HN 0.495 nan 8.190 nan 0.000 0.483 43 K N 2.054 122.471 120.400 0.029 0.000 2.297 43 K HA 0.510 4.829 4.320 -0.001 0.000 0.286 43 K C 0.189 176.822 176.600 0.055 0.000 1.053 43 K CA 0.164 56.474 56.287 0.038 0.000 0.940 43 K CB 1.090 33.609 32.500 0.032 0.000 1.019 43 K HN 0.603 nan 8.250 nan 0.000 0.475 44 M N 0.133 119.772 119.600 0.065 0.000 2.848 44 M HA 0.123 4.603 4.480 -0.001 0.000 0.420 44 M C -0.437 175.909 176.300 0.077 0.000 1.304 44 M CA -0.779 54.577 55.300 0.092 0.000 0.844 44 M CB 0.350 33.019 32.600 0.114 0.000 1.451 44 M HN 0.320 nan 8.290 nan 0.000 0.511 45 D N 0.758 121.191 120.400 0.056 0.000 2.368 45 D HA 0.140 4.780 4.640 -0.001 0.000 0.240 45 D C -2.031 174.292 176.300 0.038 0.000 1.169 45 D CA -1.000 53.025 54.000 0.041 0.000 0.906 45 D CB 0.685 41.505 40.800 0.033 0.000 1.187 45 D HN -0.029 nan 8.370 nan 0.000 0.435 46 P HA -0.183 nan 4.420 nan 0.000 0.216 46 P C 1.013 178.323 177.300 0.017 0.000 1.153 46 P CA 1.588 64.697 63.100 0.014 0.000 0.858 46 P CB 0.184 31.887 31.700 0.005 0.000 0.789 47 E N -1.188 119.024 120.200 0.019 0.000 2.051 47 E HA -0.150 4.199 4.350 -0.001 0.000 0.192 47 E C 2.133 178.748 176.600 0.026 0.000 0.991 47 E CA 1.289 57.700 56.400 0.019 0.000 0.799 47 E CB -1.303 28.407 29.700 0.016 0.000 0.748 47 E HN 0.242 nan 8.360 nan 0.000 0.449 48 C N 0.014 119.334 119.300 0.033 0.000 2.429 48 C HA -0.072 4.387 4.460 -0.001 0.000 0.277 48 C C 2.669 177.694 174.990 0.058 0.000 1.262 48 C CA 0.372 59.415 59.018 0.042 0.000 1.733 48 C CB -0.768 26.999 27.740 0.046 0.000 2.010 48 C HN 0.229 nan 8.230 nan 0.000 0.483 49 V N 0.973 120.928 119.914 0.068 0.000 2.343 49 V HA -0.239 3.881 4.120 -0.001 0.000 0.247 49 V C 2.490 178.617 176.094 0.056 0.000 1.051 49 V CA 2.314 64.670 62.300 0.093 0.000 1.036 49 V CB -0.799 31.071 31.823 0.078 0.000 0.654 49 V HN 0.643 nan 8.190 nan 0.000 0.451 50 E N 0.466 120.683 120.200 0.028 0.000 2.077 50 E HA -0.232 4.118 4.350 -0.001 0.000 0.193 50 E C 2.222 178.839 176.600 0.027 0.000 0.989 50 E CA 1.408 57.818 56.400 0.017 0.000 0.800 50 E CB -0.247 29.459 29.700 0.010 0.000 0.746 50 E HN 0.555 nan 8.360 nan 0.000 0.452 51 A N 1.227 124.066 122.820 0.030 0.000 1.902 51 A HA -0.120 4.200 4.320 -0.001 0.000 0.217 51 A C 2.409 180.014 177.584 0.035 0.000 1.181 51 A CA 1.874 53.928 52.037 0.028 0.000 0.623 51 A CB -0.833 18.182 19.000 0.025 0.000 0.818 51 A HN 0.439 nan 8.150 nan 0.000 0.443 52 A N -0.529 122.322 122.820 0.053 0.000 1.858 52 A HA -0.033 4.287 4.320 -0.001 0.000 0.216 52 A C 2.222 179.845 177.584 0.066 0.000 1.190 52 A CA 1.902 53.979 52.037 0.066 0.000 0.617 52 A CB -1.036 18.033 19.000 0.114 0.000 0.827 52 A HN 0.444 nan 8.150 nan 0.000 0.443 53 V N 0.138 120.095 119.914 0.071 0.000 2.407 53 V HA -0.253 3.867 4.120 -0.001 0.000 0.248 53 V C 2.388 178.505 176.094 0.038 0.000 1.055 53 V CA 2.166 64.500 62.300 0.057 0.000 1.049 53 V CB -0.875 30.967 31.823 0.033 0.000 0.662 53 V HN 0.607 nan 8.190 nan 0.000 0.455 54 E N -0.420 119.799 120.200 0.032 0.000 2.077 54 E HA -0.232 4.118 4.350 -0.001 0.000 0.193 54 E C 2.292 178.904 176.600 0.020 0.000 0.989 54 E CA 1.479 57.895 56.400 0.027 0.000 0.800 54 E CB -0.202 29.512 29.700 0.023 0.000 0.746 54 E HN 0.519 nan 8.360 nan 0.000 0.452 55 M N 0.286 119.894 119.600 0.014 0.000 2.082 55 M HA -0.238 4.242 4.480 -0.001 0.000 0.258 55 M C 2.501 178.794 176.300 -0.012 0.000 1.069 55 M CA 1.643 56.943 55.300 0.001 0.000 1.102 55 M CB -0.323 32.275 32.600 -0.002 0.000 1.336 55 M HN 0.147 nan 8.290 nan 0.000 0.404 56 A N 0.342 123.157 122.820 -0.009 0.000 1.883 56 A HA -0.165 4.154 4.320 -0.001 0.000 0.217 56 A C 2.021 179.579 177.584 -0.044 0.000 1.186 56 A CA 1.554 53.569 52.037 -0.036 0.000 0.624 56 A CB -0.976 18.013 19.000 -0.019 0.000 0.822 56 A HN 0.492 nan 8.150 nan 0.000 0.444 57 L N -0.779 120.442 121.223 -0.003 0.000 2.109 57 L HA -0.153 4.187 4.340 -0.001 0.000 0.207 57 L C 2.114 179.010 176.870 0.042 0.000 1.086 57 L CA 1.181 56.041 54.840 0.032 0.000 0.760 57 L CB -0.708 41.400 42.059 0.082 0.000 0.910 57 L HN 0.273 nan 8.230 nan 0.000 0.437 58 D N 0.660 121.077 120.400 0.027 0.000 2.092 58 D HA -0.196 4.444 4.640 -0.001 0.000 0.193 58 D C 2.228 178.541 176.300 0.021 0.000 0.994 58 D CA 1.455 55.471 54.000 0.026 0.000 0.828 58 D CB -0.190 40.619 40.800 0.014 0.000 0.963 58 D HN 0.237 nan 8.370 nan 0.000 0.450 59 I N 0.887 121.454 120.570 -0.005 0.000 2.264 59 I HA -0.277 3.893 4.170 -0.001 0.000 0.248 59 I C 2.377 178.519 176.117 0.042 0.000 1.111 59 I CA 1.044 62.337 61.300 -0.012 0.000 1.382 59 I CB -0.214 37.733 38.000 -0.088 0.000 1.060 59 I HN -0.055 nan 8.210 nan 0.000 0.418 60 A N 0.254 123.076 122.820 0.004 0.000 1.978 60 A HA -0.270 4.050 4.320 -0.001 0.000 0.220 60 A C 2.189 179.832 177.584 0.099 0.000 1.170 60 A CA 1.863 53.883 52.037 -0.028 0.000 0.636 60 A CB -0.615 18.201 19.000 -0.308 0.000 0.810 60 A HN 0.463 nan 8.150 nan 0.000 0.448 61 E N -0.563 119.707 120.200 0.116 0.000 2.070 61 E HA -0.230 4.120 4.350 -0.001 0.000 0.197 61 E C 1.391 178.054 176.600 0.106 0.000 1.004 61 E CA 1.565 58.040 56.400 0.126 0.000 0.805 61 E CB -0.120 29.634 29.700 0.090 0.000 0.744 61 E HN 0.578 nan 8.360 nan 0.000 0.451 62 D N -0.982 119.479 120.400 0.102 0.000 2.216 62 D HA -0.043 4.596 4.640 -0.001 0.000 0.208 62 D C 1.366 177.750 176.300 0.140 0.000 0.960 62 D CA 0.339 54.399 54.000 0.100 0.000 0.861 62 D CB -0.074 40.777 40.800 0.086 0.000 0.985 62 D HN 0.054 nan 8.370 nan 0.000 0.493 63 F N 1.505 121.444 119.950 -0.019 0.000 2.293 63 F HA 0.049 4.575 4.527 -0.000 0.000 0.297 63 F C 0.248 176.031 175.800 -0.029 0.000 1.089 63 F CA 0.846 58.825 58.000 -0.035 0.000 1.377 63 F CB 0.155 39.117 39.000 -0.063 0.000 1.051 63 F HN -0.169 nan 8.300 nan 0.000 0.511 64 E N 0.687 120.868 120.200 -0.032 0.000 2.246 64 E HA -0.187 4.162 4.350 -0.001 0.000 0.211 64 E C -2.323 174.167 176.600 -0.183 0.000 1.278 64 E CA 0.038 56.410 56.400 -0.048 0.000 0.694 64 E CB -1.581 28.093 29.700 -0.042 0.000 1.166 64 E HN 0.265 nan 8.360 nan 0.000 0.370 65 P HA -0.040 nan 4.420 nan 0.000 0.269 65 P C 0.186 177.452 177.300 -0.056 0.000 1.215 65 P CA 0.088 63.053 63.100 -0.225 0.000 0.780 65 P CB 0.689 32.270 31.700 -0.197 0.000 0.898 66 D N 0.801 121.164 120.400 -0.061 0.000 2.234 66 D HA 0.025 4.664 4.640 -0.001 0.000 0.205 66 D C 0.719 177.192 176.300 0.287 0.000 0.962 66 D CA 1.445 55.523 54.000 0.130 0.000 0.855 66 D CB 0.079 40.989 40.800 0.183 0.000 0.951 66 D HN 0.479 nan 8.370 nan 0.000 0.500 67 F N -1.124 118.855 119.950 0.049 0.000 2.711 67 F HA 0.581 5.108 4.527 -0.001 0.000 0.313 67 F C -1.464 174.294 175.800 -0.071 0.000 1.141 67 F CA -1.383 56.638 58.000 0.034 0.000 0.941 67 F CB 1.197 40.219 39.000 0.038 0.000 1.349 67 F HN -0.406 nan 8.300 nan 0.000 0.464 68 I N 2.154 122.788 120.570 0.108 0.000 2.545 68 I HA 0.559 4.729 4.170 -0.001 0.000 0.292 68 I C -1.239 174.903 176.117 0.041 0.000 1.040 68 I CA -1.272 59.985 61.300 -0.070 0.000 1.068 68 I CB 2.273 40.250 38.000 -0.038 0.000 1.251 68 I HN 0.474 nan 8.210 nan 0.000 0.424 69 V N 5.833 125.655 119.914 -0.153 0.000 2.417 69 V HA 0.308 4.428 4.120 -0.001 0.000 0.291 69 V C -0.986 175.163 176.094 0.092 0.000 1.024 69 V CA -0.759 61.536 62.300 -0.009 0.000 0.861 69 V CB 1.581 33.296 31.823 -0.180 0.000 0.985 69 V HN 0.518 nan 8.190 nan 0.000 0.436 70 Y N 3.103 123.447 120.300 0.072 0.000 2.331 70 Y HA 0.755 5.305 4.550 -0.000 0.000 0.338 70 Y C 0.371 176.340 175.900 0.115 0.000 0.992 70 Y CA -0.327 57.820 58.100 0.079 0.000 1.121 70 Y CB 1.730 40.230 38.460 0.068 0.000 1.184 70 Y HN 0.726 nan 8.280 nan 0.000 0.469 71 G N 2.673 111.194 108.800 -0.466 0.000 2.643 71 G HA2 0.645 4.605 3.960 -0.001 0.000 0.305 71 G HA3 0.645 4.605 3.960 -0.001 0.000 0.305 71 G C -0.901 173.744 174.900 -0.425 0.000 1.387 71 G CA -0.374 44.567 45.100 -0.265 0.000 0.982 71 G HN 1.157 nan 8.290 nan 0.000 0.501 72 G N 1.405 110.107 108.800 -0.162 0.000 2.313 72 G HA2 0.556 4.515 3.960 -0.001 0.000 0.296 72 G HA3 0.556 4.515 3.960 -0.001 0.000 0.296 72 G C -3.453 171.483 174.900 0.060 0.000 1.356 72 G CA -0.743 44.314 45.100 -0.071 0.000 0.833 72 G HN 0.577 nan 8.290 nan 0.000 0.552 73 P HA 0.196 nan 4.420 nan 0.000 0.267 73 P C 0.204 177.574 177.300 0.116 0.000 1.200 73 P CA 0.175 63.333 63.100 0.097 0.000 0.772 73 P CB 0.406 32.161 31.700 0.091 0.000 0.855 74 N N 2.620 121.378 118.700 0.097 0.000 2.584 74 N HA -0.156 4.584 4.740 -0.001 0.000 0.291 74 N C -1.681 173.878 175.510 0.082 0.000 1.203 74 N CA 0.073 53.168 53.050 0.075 0.000 0.735 74 N CB -0.868 37.653 38.487 0.055 0.000 0.936 74 N HN 0.263 nan 8.380 nan 0.000 0.549 75 P HA -0.115 nan 4.420 nan 0.000 0.220 75 P C 0.860 178.170 177.300 0.018 0.000 1.144 75 P CA 1.931 65.072 63.100 0.070 0.000 0.800 75 P CB 0.083 31.816 31.700 0.055 0.000 0.772 76 A N -1.295 121.528 122.820 0.004 0.000 2.178 76 A HA 0.384 4.704 4.320 -0.001 0.000 0.211 76 A C 1.278 178.852 177.584 -0.017 0.000 1.157 76 A CA 0.385 52.412 52.037 -0.017 0.000 0.780 76 A CB -0.803 18.180 19.000 -0.028 0.000 0.828 76 A HN 0.231 nan 8.150 nan 0.000 0.476 77 A N 0.263 123.082 122.820 -0.002 0.000 2.346 77 A HA 0.518 4.838 4.320 -0.001 0.000 0.252 77 A C -1.099 176.482 177.584 -0.005 0.000 1.089 77 A CA -1.020 51.014 52.037 -0.005 0.000 0.797 77 A CB 0.013 19.022 19.000 0.016 0.000 1.047 77 A HN 0.137 nan 8.150 nan 0.000 0.494 78 P HA -0.134 nan 4.420 nan 0.000 0.215 78 P C 1.666 178.961 177.300 -0.008 0.000 1.153 78 P CA 2.067 65.160 63.100 -0.010 0.000 0.853 78 P CB 0.058 31.754 31.700 -0.007 0.000 0.788 79 G N 0.290 109.097 108.800 0.011 0.000 2.453 79 G HA2 -0.172 3.788 3.960 -0.001 0.000 0.215 79 G HA3 -0.172 3.788 3.960 -0.001 0.000 0.215 79 G C -0.762 174.124 174.900 -0.023 0.000 1.201 79 G CA 1.066 46.175 45.100 0.016 0.000 0.784 79 G HN 0.250 nan 8.290 nan 0.000 0.545 80 P HA -0.049 nan 4.420 nan 0.000 0.217 80 P C 2.189 179.399 177.300 -0.151 0.000 1.148 80 P CA 1.587 64.634 63.100 -0.089 0.000 0.828 80 P CB -0.054 31.703 31.700 0.095 0.000 0.783 81 S N -0.432 115.223 115.700 -0.075 0.000 2.382 81 S HA -0.178 4.292 4.470 -0.001 0.000 0.228 81 S C 1.893 176.443 174.600 -0.085 0.000 1.027 81 S CA 1.534 59.693 58.200 -0.068 0.000 0.991 81 S CB -0.569 62.606 63.200 -0.041 0.000 0.823 81 S HN 0.150 nan 8.310 nan 0.000 0.469 82 K N 2.336 122.685 120.400 -0.085 0.000 2.025 82 K HA 0.093 4.413 4.320 -0.001 0.000 0.207 82 K C 2.011 178.537 176.600 -0.123 0.000 1.049 82 K CA 1.417 57.658 56.287 -0.078 0.000 0.933 82 K CB -0.765 31.703 32.500 -0.052 0.000 0.714 82 K HN 0.201 nan 8.250 nan 0.000 0.438 83 A N 1.082 123.764 122.820 -0.230 0.000 1.908 83 A HA -0.186 4.133 4.320 -0.001 0.000 0.218 83 A C 2.168 179.610 177.584 -0.237 0.000 1.181 83 A CA 1.798 53.633 52.037 -0.337 0.000 0.627 83 A CB -0.546 17.924 19.000 -0.884 0.000 0.818 83 A HN 0.374 nan 8.150 nan 0.000 0.445 84 R N -0.947 119.426 120.500 -0.213 0.000 2.083 84 R HA -0.177 4.162 4.340 -0.001 0.000 0.237 84 R C 2.309 178.578 176.300 -0.051 0.000 1.137 84 R CA 1.671 57.711 56.100 -0.100 0.000 0.951 84 R CB -0.318 29.942 30.300 -0.066 0.000 0.851 84 R HN 0.611 nan 8.270 nan 0.000 0.434 85 E N 0.846 121.014 120.200 -0.052 0.000 2.051 85 E HA -0.139 4.211 4.350 -0.001 0.000 0.192 85 E C 1.974 178.564 176.600 -0.017 0.000 0.991 85 E CA 1.512 57.896 56.400 -0.027 0.000 0.799 85 E CB -0.065 29.619 29.700 -0.027 0.000 0.748 85 E HN 0.195 nan 8.360 nan 0.000 0.449 86 M N -0.325 119.259 119.600 -0.027 0.000 2.108 86 M HA -0.171 4.308 4.480 -0.001 0.000 0.261 86 M C 2.269 178.580 176.300 0.018 0.000 1.066 86 M CA 1.367 56.664 55.300 -0.006 0.000 1.107 86 M CB -0.353 32.240 32.600 -0.012 0.000 1.356 86 M HN 0.143 nan 8.290 nan 0.000 0.406 87 L N -0.288 120.941 121.223 0.010 0.000 2.056 87 L HA -0.143 4.196 4.340 -0.001 0.000 0.207 87 L C 2.850 179.755 176.870 0.058 0.000 1.078 87 L CA 1.087 55.959 54.840 0.052 0.000 0.749 87 L CB -0.850 41.238 42.059 0.048 0.000 0.901 87 L HN 0.306 nan 8.230 nan 0.000 0.433 88 A N -0.354 122.486 122.820 0.032 0.000 1.972 88 A HA -0.220 4.099 4.320 -0.001 0.000 0.219 88 A C 1.766 179.364 177.584 0.024 0.000 1.169 88 A CA 1.985 54.041 52.037 0.031 0.000 0.635 88 A CB -0.404 18.608 19.000 0.020 0.000 0.810 88 A HN 0.360 nan 8.150 nan 0.000 0.446 89 D N -0.237 120.174 120.400 0.020 0.000 2.348 89 D HA 0.045 4.685 4.640 -0.001 0.000 0.211 89 D C 1.334 177.641 176.300 0.012 0.000 0.998 89 D CA 0.834 54.840 54.000 0.011 0.000 0.873 89 D CB -0.076 40.729 40.800 0.008 0.000 0.925 89 D HN 0.538 nan 8.370 nan 0.000 0.524 90 S N 0.492 116.213 115.700 0.035 0.000 2.634 90 S HA 0.054 4.523 4.470 -0.001 0.000 0.261 90 S C 1.186 175.759 174.600 -0.045 0.000 1.271 90 S CA -0.576 57.645 58.200 0.036 0.000 0.985 90 S CB 1.160 64.457 63.200 0.163 0.000 0.968 90 S HN 0.248 nan 8.310 nan 0.000 0.568 91 E N -0.650 119.427 120.200 -0.206 0.000 2.502 91 E HA 0.005 4.354 4.350 -0.001 0.000 0.194 91 E C -0.846 175.521 176.600 -0.389 0.000 1.062 91 E CA 0.016 56.220 56.400 -0.328 0.000 0.867 91 E CB -0.280 29.170 29.700 -0.417 0.000 0.888 91 E HN 0.716 nan 8.360 nan 0.000 0.510 92 Y N 1.925 122.247 120.300 0.036 0.000 2.320 92 Y HA 0.344 4.894 4.550 -0.000 0.000 0.334 92 Y C -2.067 173.873 175.900 0.066 0.000 1.055 92 Y CA -3.209 54.922 58.100 0.052 0.000 1.143 92 Y CB 0.648 39.140 38.460 0.053 0.000 1.193 92 Y HN -0.054 nan 8.280 nan 0.000 0.477 93 P HA 0.226 nan 4.420 nan 0.000 0.265 93 P C -0.974 176.455 177.300 0.216 0.000 1.193 93 P CA 0.148 63.352 63.100 0.172 0.000 0.765 93 P CB 0.681 32.473 31.700 0.154 0.000 0.823 94 A N 2.514 125.427 122.820 0.156 0.000 2.475 94 A HA 0.676 4.995 4.320 -0.001 0.000 0.301 94 A C -1.241 176.423 177.584 0.133 0.000 1.059 94 A CA -0.568 51.569 52.037 0.167 0.000 0.710 94 A CB 1.441 20.530 19.000 0.148 0.000 1.288 94 A HN 0.288 nan 8.150 nan 0.000 0.408 95 V N 2.805 122.821 119.914 0.171 0.000 2.604 95 V HA 0.456 4.576 4.120 -0.001 0.000 0.305 95 V C -0.730 175.499 176.094 0.225 0.000 1.043 95 V CA -0.562 61.833 62.300 0.158 0.000 0.888 95 V CB 1.670 33.590 31.823 0.161 0.000 0.995 95 V HN 0.697 nan 8.190 nan 0.000 0.429 96 I N 5.500 126.208 120.570 0.230 0.000 2.312 96 I HA 0.399 4.569 4.170 -0.001 0.000 0.290 96 I C -0.350 175.926 176.117 0.264 0.000 1.008 96 I CA -0.560 60.907 61.300 0.277 0.000 1.226 96 I CB 1.418 39.566 38.000 0.247 0.000 1.371 96 I HN 0.331 nan 8.210 nan 0.000 0.468 97 I N 5.711 126.436 120.570 0.257 0.000 2.325 97 I HA 0.627 4.796 4.170 -0.001 0.000 0.291 97 I C 0.793 177.017 176.117 0.179 0.000 1.019 97 I CA 0.041 61.472 61.300 0.217 0.000 1.302 97 I CB 0.720 38.851 38.000 0.218 0.000 1.401 97 I HN 0.705 nan 8.210 nan 0.000 0.485 98 G N 5.601 114.498 108.800 0.161 0.000 2.782 98 G HA2 0.658 4.618 3.960 -0.001 0.000 0.304 98 G HA3 0.658 4.618 3.960 -0.001 0.000 0.304 98 G C -1.505 173.462 174.900 0.112 0.000 1.315 98 G CA -0.432 44.747 45.100 0.131 0.000 0.791 98 G HN 0.501 nan 8.290 nan 0.000 0.519 99 D N -1.609 118.846 120.400 0.091 0.000 2.689 99 D HA 0.618 5.258 4.640 -0.001 0.000 0.255 99 D C 1.481 177.815 176.300 0.057 0.000 1.113 99 D CA 0.124 54.173 54.000 0.081 0.000 1.115 99 D CB 0.877 41.729 40.800 0.087 0.000 1.334 99 D HN 0.647 nan 8.370 nan 0.000 0.621 100 A N -0.510 122.341 122.820 0.052 0.000 1.908 100 A HA -0.044 4.275 4.320 -0.001 0.000 0.218 100 A C -0.512 177.083 177.584 0.019 0.000 1.181 100 A CA 1.760 53.817 52.037 0.034 0.000 0.627 100 A CB -1.923 17.099 19.000 0.038 0.000 0.818 100 A HN 0.552 nan 8.150 nan 0.000 0.445 101 P HA -0.122 nan 4.420 nan 0.000 0.218 101 P C 1.538 178.834 177.300 -0.007 0.000 1.146 101 P CA 1.596 64.701 63.100 0.009 0.000 0.813 101 P CB -0.399 31.313 31.700 0.020 0.000 0.778 102 G N -0.535 108.263 108.800 -0.003 0.000 2.498 102 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.219 102 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.219 102 G C 1.374 176.221 174.900 -0.088 0.000 1.119 102 G CA 0.302 45.383 45.100 -0.032 0.000 0.766 102 G HN 0.262 nan 8.290 nan 0.000 0.552 103 L N -0.270 120.910 121.223 -0.073 0.000 2.131 103 L HA -0.052 4.288 4.340 -0.001 0.000 0.210 103 L C 2.815 179.634 176.870 -0.086 0.000 1.092 103 L CA 1.086 55.870 54.840 -0.093 0.000 0.759 103 L CB -0.192 41.836 42.059 -0.051 0.000 0.903 103 L HN 0.161 nan 8.230 nan 0.000 0.435 104 K N -0.309 120.054 120.400 -0.061 0.000 2.281 104 K HA -0.126 4.193 4.320 -0.001 0.000 0.203 104 K C 1.317 177.880 176.600 -0.063 0.000 1.046 104 K CA 1.412 57.667 56.287 -0.053 0.000 0.938 104 K CB -0.014 32.462 32.500 -0.041 0.000 0.737 104 K HN 0.375 nan 8.250 nan 0.000 0.458 105 V N -2.513 117.351 119.914 -0.083 0.000 3.070 105 V HA 0.205 4.325 4.120 -0.001 0.000 0.345 105 V C 1.360 177.373 176.094 -0.135 0.000 1.403 105 V CA -0.392 61.858 62.300 -0.084 0.000 1.155 105 V CB 0.371 32.157 31.823 -0.062 0.000 1.140 105 V HN 0.030 nan 8.190 nan 0.000 0.505 106 K N 1.114 121.399 120.400 -0.193 0.000 2.026 106 K HA -0.186 4.134 4.320 -0.001 0.000 0.208 106 K C 1.609 178.108 176.600 -0.168 0.000 1.048 106 K CA 2.418 58.503 56.287 -0.336 0.000 0.929 106 K CB -0.053 32.241 32.500 -0.344 0.000 0.713 106 K HN 0.497 nan 8.250 nan 0.000 0.439 107 D N 0.449 120.801 120.400 -0.080 0.000 2.144 107 D HA -0.160 4.480 4.640 -0.001 0.000 0.199 107 D C 1.732 178.027 176.300 -0.008 0.000 0.984 107 D CA 1.022 55.010 54.000 -0.020 0.000 0.834 107 D CB -0.074 40.716 40.800 -0.016 0.000 0.955 107 D HN 0.398 nan 8.370 nan 0.000 0.465 108 E N -0.115 120.070 120.200 -0.025 0.000 2.058 108 E HA -0.157 4.193 4.350 -0.001 0.000 0.194 108 E C 2.094 178.696 176.600 0.004 0.000 0.997 108 E CA 0.850 57.242 56.400 -0.014 0.000 0.801 108 E CB 0.009 29.694 29.700 -0.025 0.000 0.746 108 E HN 0.199 nan 8.360 nan 0.000 0.450 109 M N 0.146 119.744 119.600 -0.002 0.000 2.117 109 M HA -0.188 4.291 4.480 -0.001 0.000 0.262 109 M C 2.104 178.471 176.300 0.112 0.000 1.065 109 M CA 1.529 56.861 55.300 0.054 0.000 1.114 109 M CB -0.213 32.424 32.600 0.061 0.000 1.361 109 M HN 0.119 nan 8.290 nan 0.000 0.408 110 E N 0.084 120.361 120.200 0.129 0.000 2.077 110 E HA -0.250 4.100 4.350 -0.001 0.000 0.193 110 E C 1.870 178.509 176.600 0.066 0.000 0.989 110 E CA 1.381 57.858 56.400 0.129 0.000 0.800 110 E CB -0.110 29.670 29.700 0.134 0.000 0.746 110 E HN 0.522 nan 8.360 nan 0.000 0.452 111 E N 1.000 121.227 120.200 0.044 0.000 2.150 111 E HA -0.215 4.135 4.350 -0.001 0.000 0.193 111 E C 1.816 178.431 176.600 0.024 0.000 0.985 111 E CA 0.942 57.358 56.400 0.026 0.000 0.814 111 E CB 0.104 29.814 29.700 0.015 0.000 0.752 111 E HN 0.222 nan 8.360 nan 0.000 0.466 112 Q N -0.715 119.103 119.800 0.030 0.000 2.488 112 Q HA 0.035 4.375 4.340 -0.001 0.000 0.211 112 Q C 0.924 176.944 176.000 0.033 0.000 0.967 112 Q CA 0.530 56.349 55.803 0.027 0.000 0.926 112 Q CB 0.351 29.105 28.738 0.027 0.000 0.992 112 Q HN 0.509 nan 8.270 nan 0.000 0.506 113 G N 0.793 109.617 108.800 0.040 0.000 2.160 113 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.244 113 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.244 113 G C -0.184 174.742 174.900 0.044 0.000 1.022 113 G CA -0.116 45.005 45.100 0.035 0.000 0.741 113 G HN 0.216 nan 8.290 nan 0.000 0.508 114 L N 0.327 121.592 121.223 0.069 0.000 2.343 114 L HA 0.694 5.033 4.340 -0.001 0.000 0.275 114 L C 1.376 178.295 176.870 0.081 0.000 1.056 114 L CA -0.425 54.467 54.840 0.086 0.000 0.804 114 L CB 1.354 43.482 42.059 0.115 0.000 1.203 114 L HN 0.203 nan 8.230 nan 0.000 0.440 115 G N 0.820 109.636 108.800 0.027 0.000 2.537 115 G HA2 0.460 4.419 3.960 -0.001 0.000 0.273 115 G HA3 0.460 4.419 3.960 -0.001 0.000 0.273 115 G C -1.375 173.553 174.900 0.046 0.000 1.189 115 G CA -0.106 44.944 45.100 -0.084 0.000 0.881 115 G HN 0.629 nan 8.290 nan 0.000 0.535 116 Y N -2.159 118.131 120.300 -0.016 0.000 2.581 116 Y HA 0.701 5.251 4.550 -0.001 0.000 0.337 116 Y C -0.980 174.907 175.900 -0.022 0.000 1.108 116 Y CA -1.697 56.407 58.100 0.008 0.000 1.033 116 Y CB 1.439 39.913 38.460 0.024 0.000 1.318 116 Y HN 0.399 nan 8.280 nan 0.000 0.459 117 I N 4.137 124.830 120.570 0.205 0.000 2.476 117 I HA 0.346 4.516 4.170 -0.001 0.000 0.281 117 I C -1.266 174.971 176.117 0.199 0.000 1.040 117 I CA -0.631 60.755 61.300 0.144 0.000 1.094 117 I CB 1.692 39.715 38.000 0.039 0.000 1.219 117 I HN 0.527 nan 8.210 nan 0.000 0.450 118 L N 6.855 128.204 121.223 0.209 0.000 2.280 118 L HA 0.505 4.845 4.340 -0.001 0.000 0.287 118 L C -0.430 176.507 176.870 0.111 0.000 1.023 118 L CA -0.877 54.047 54.840 0.141 0.000 0.819 118 L CB 1.808 43.924 42.059 0.094 0.000 1.212 118 L HN 0.289 nan 8.230 nan 0.000 0.420 119 V N 4.229 124.206 119.914 0.105 0.000 2.277 119 V HA 0.177 4.297 4.120 -0.001 0.000 0.269 119 V C 0.964 177.102 176.094 0.074 0.000 1.036 119 V CA -0.558 61.798 62.300 0.093 0.000 0.821 119 V CB 0.882 32.775 31.823 0.116 0.000 1.052 119 V HN 0.734 nan 8.190 nan 0.000 0.462 120 K N 4.222 124.658 120.400 0.059 0.000 2.097 120 K HA -0.061 4.258 4.320 -0.001 0.000 0.206 120 K C -0.713 175.915 176.600 0.047 0.000 1.049 120 K CA 1.334 57.651 56.287 0.050 0.000 0.933 120 K CB -0.626 31.898 32.500 0.040 0.000 0.717 120 K HN 0.526 nan 8.250 nan 0.000 0.442 121 P HA -0.093 nan 4.420 nan 0.000 0.234 121 P C -0.267 177.052 177.300 0.032 0.000 1.167 121 P CA 0.796 63.910 63.100 0.022 0.000 0.763 121 P CB -0.013 31.684 31.700 -0.005 0.000 0.835 122 D N 0.753 121.187 120.400 0.057 0.000 2.600 122 D HA 0.219 4.858 4.640 -0.001 0.000 0.226 122 D C -0.082 176.287 176.300 0.115 0.000 1.119 122 D CA -0.086 53.965 54.000 0.084 0.000 1.051 122 D CB -0.478 40.385 40.800 0.105 0.000 1.106 122 D HN 0.014 nan 8.370 nan 0.000 0.491 123 A N 3.052 125.955 122.820 0.137 0.000 2.354 123 A HA 0.339 4.659 4.320 -0.001 0.000 0.269 123 A C 0.601 178.303 177.584 0.196 0.000 1.109 123 A CA -0.591 51.542 52.037 0.160 0.000 0.800 123 A CB 0.561 19.658 19.000 0.162 0.000 1.045 123 A HN 0.602 nan 8.150 nan 0.000 0.489 124 M N 2.439 122.111 119.600 0.121 0.000 2.249 124 M HA 0.251 4.730 4.480 -0.001 0.000 0.340 124 M C -0.269 175.995 176.300 -0.060 0.000 1.166 124 M CA -0.367 54.966 55.300 0.056 0.000 1.115 124 M CB 0.057 32.701 32.600 0.073 0.000 1.606 124 M HN 0.664 nan 8.290 nan 0.000 0.448 125 L N 3.921 124.983 121.223 -0.269 0.000 2.567 125 L HA 0.715 5.055 4.340 -0.001 0.000 0.238 125 L C 0.542 177.343 176.870 -0.115 0.000 1.168 125 L CA -0.508 53.993 54.840 -0.564 0.000 0.817 125 L CB -0.540 40.880 42.059 -1.064 0.000 1.409 125 L HN 0.682 nan 8.230 nan 0.000 0.502 126 G N -0.350 108.559 108.800 0.182 0.000 3.209 126 G HA2 0.484 4.443 3.960 -0.001 0.000 0.274 126 G HA3 0.484 4.443 3.960 -0.001 0.000 0.274 126 G C 0.153 175.079 174.900 0.043 0.000 0.850 126 G CA 0.038 45.188 45.100 0.084 0.000 1.907 126 G HN 0.996 nan 8.290 nan 0.000 0.591 127 A N 3.314 126.096 122.820 -0.063 0.000 3.063 127 A HA 0.500 4.820 4.320 -0.001 0.000 0.263 127 A C 0.611 178.130 177.584 -0.108 0.000 1.736 127 A CA -0.379 51.613 52.037 -0.075 0.000 1.408 127 A CB -0.035 18.904 19.000 -0.101 0.000 1.108 127 A HN 0.394 nan 8.150 nan 0.000 0.621 128 R N 0.351 120.831 120.500 -0.033 0.000 2.599 128 R HA 0.321 4.661 4.340 -0.001 0.000 0.295 128 R C 0.887 177.218 176.300 0.053 0.000 0.963 128 R CA -0.737 55.348 56.100 -0.026 0.000 0.883 128 R CB 1.212 31.519 30.300 0.012 0.000 1.171 128 R HN 0.737 nan 8.270 nan 0.000 0.450 129 R N 1.389 121.910 120.500 0.034 0.000 2.139 129 R HA -0.187 4.152 4.340 -0.001 0.000 0.243 129 R C 0.472 176.803 176.300 0.053 0.000 1.145 129 R CA 1.954 58.073 56.100 0.031 0.000 0.976 129 R CB 0.312 30.628 30.300 0.026 0.000 0.866 129 R HN 0.529 nan 8.270 nan 0.000 0.449 130 E N -1.208 119.059 120.200 0.111 0.000 2.274 130 E HA -0.132 4.218 4.350 -0.001 0.000 0.194 130 E C 0.986 177.670 176.600 0.139 0.000 0.996 130 E CA 1.004 57.471 56.400 0.111 0.000 0.840 130 E CB -0.010 29.768 29.700 0.130 0.000 0.772 130 E HN 0.353 nan 8.360 nan 0.000 0.491 131 F N -0.608 119.326 119.950 -0.025 0.000 2.549 131 F HA 0.289 4.815 4.527 -0.001 0.000 0.275 131 F C 0.176 175.923 175.800 -0.088 0.000 0.990 131 F CA -0.418 57.540 58.000 -0.070 0.000 1.274 131 F CB 0.384 39.319 39.000 -0.108 0.000 1.064 131 F HN -0.112 nan 8.300 nan 0.000 0.715 132 L N 3.339 124.443 121.223 -0.198 0.000 2.334 132 L HA 0.257 4.596 4.340 -0.001 0.000 0.286 132 L C -0.269 176.503 176.870 -0.164 0.000 1.108 132 L CA -0.279 54.403 54.840 -0.263 0.000 0.875 132 L CB -0.680 41.333 42.059 -0.077 0.000 1.246 132 L HN 0.296 nan 8.230 nan 0.000 0.439 133 D N 3.989 124.272 120.400 -0.196 0.000 2.549 133 D HA 0.381 5.021 4.640 -0.001 0.000 0.270 133 D C -2.155 174.097 176.300 -0.081 0.000 1.181 133 D CA -1.933 52.001 54.000 -0.110 0.000 1.070 133 D CB 0.443 41.182 40.800 -0.102 0.000 1.154 133 D HN 0.146 nan 8.370 nan 0.000 0.602 134 P HA -0.108 nan 4.420 nan 0.000 0.215 134 P C 1.728 179.016 177.300 -0.021 0.000 1.153 134 P CA 0.866 63.950 63.100 -0.026 0.000 0.853 134 P CB 0.180 31.870 31.700 -0.018 0.000 0.788 135 V N 0.003 119.897 119.914 -0.033 0.000 2.295 135 V HA -0.246 3.874 4.120 -0.001 0.000 0.246 135 V C 2.549 178.632 176.094 -0.018 0.000 1.049 135 V CA 2.145 64.431 62.300 -0.023 0.000 1.024 135 V CB -1.102 30.703 31.823 -0.030 0.000 0.648 135 V HN 0.121 nan 8.190 nan 0.000 0.447 136 E N -0.148 120.010 120.200 -0.071 0.000 2.077 136 E HA -0.233 4.116 4.350 -0.001 0.000 0.193 136 E C 2.120 178.766 176.600 0.076 0.000 0.989 136 E CA 1.470 57.828 56.400 -0.070 0.000 0.800 136 E CB -0.418 29.064 29.700 -0.364 0.000 0.746 136 E HN 0.395 nan 8.360 nan 0.000 0.452 137 M N 0.117 119.741 119.600 0.040 0.000 2.108 137 M HA -0.149 4.331 4.480 -0.001 0.000 0.261 137 M C 2.031 178.407 176.300 0.127 0.000 1.066 137 M CA 2.170 57.527 55.300 0.096 0.000 1.107 137 M CB -0.735 31.888 32.600 0.038 0.000 1.356 137 M HN 0.203 nan 8.290 nan 0.000 0.406 138 A N 0.223 123.090 122.820 0.079 0.000 1.929 138 A HA -0.096 4.223 4.320 -0.001 0.000 0.216 138 A C 2.108 179.742 177.584 0.083 0.000 1.176 138 A CA 1.315 53.395 52.037 0.072 0.000 0.628 138 A CB -0.795 18.230 19.000 0.040 0.000 0.816 138 A HN 0.577 nan 8.150 nan 0.000 0.444 139 I N -1.947 118.677 120.570 0.091 0.000 2.179 139 I HA -0.281 3.889 4.170 -0.001 0.000 0.242 139 I C 2.436 178.618 176.117 0.108 0.000 1.088 139 I CA 1.826 63.179 61.300 0.090 0.000 1.357 139 I CB -0.413 37.644 38.000 0.096 0.000 1.051 139 I HN 0.543 nan 8.210 nan 0.000 0.409 140 Y N 1.873 122.190 120.300 0.029 0.000 2.128 140 Y HA -0.314 4.236 4.550 -0.001 0.000 0.284 140 Y C 2.465 178.337 175.900 -0.047 0.000 1.154 140 Y CA 1.829 59.888 58.100 -0.069 0.000 1.149 140 Y CB -0.341 37.997 38.460 -0.203 0.000 0.976 140 Y HN 0.179 nan 8.280 nan 0.000 0.505 141 N N 0.298 119.089 118.700 0.152 0.000 2.166 141 N HA -0.201 4.538 4.740 -0.001 0.000 0.186 141 N C 1.931 177.435 175.510 -0.010 0.000 1.019 141 N CA 1.223 54.317 53.050 0.074 0.000 0.856 141 N CB -0.393 38.166 38.487 0.120 0.000 0.993 141 N HN 0.537 nan 8.380 nan 0.000 0.426 142 A N 1.611 124.430 122.820 -0.002 0.000 1.877 142 A HA -0.167 4.153 4.320 -0.001 0.000 0.216 142 A C 1.861 179.410 177.584 -0.058 0.000 1.186 142 A CA 1.589 53.620 52.037 -0.010 0.000 0.620 142 A CB -0.439 18.565 19.000 0.006 0.000 0.822 142 A HN 0.146 nan 8.150 nan 0.000 0.443 143 D N -0.458 119.875 120.400 -0.113 0.000 2.097 143 D HA -0.137 4.503 4.640 -0.001 0.000 0.195 143 D C 1.867 178.037 176.300 -0.217 0.000 0.989 143 D CA 1.421 55.324 54.000 -0.161 0.000 0.827 143 D CB -0.458 40.227 40.800 -0.192 0.000 0.966 143 D HN 0.341 nan 8.370 nan 0.000 0.456 144 L N 0.428 121.458 121.223 -0.322 0.000 2.046 144 L HA -0.072 4.268 4.340 -0.001 0.000 0.208 144 L C 2.260 179.034 176.870 -0.161 0.000 1.077 144 L CA 1.492 56.160 54.840 -0.287 0.000 0.747 144 L CB -0.528 41.330 42.059 -0.335 0.000 0.896 144 L HN -0.008 nan 8.230 nan 0.000 0.432 145 M N -1.011 118.545 119.600 -0.073 0.000 2.117 145 M HA -0.251 4.229 4.480 -0.001 0.000 0.262 145 M C 2.239 178.506 176.300 -0.055 0.000 1.065 145 M CA 1.886 57.195 55.300 0.015 0.000 1.114 145 M CB -0.128 32.537 32.600 0.107 0.000 1.361 145 M HN 0.213 nan 8.290 nan 0.000 0.408 146 K N 0.132 120.498 120.400 -0.056 0.000 2.032 146 K HA -0.105 4.215 4.320 -0.001 0.000 0.209 146 K C 1.472 178.012 176.600 -0.100 0.000 1.048 146 K CA 1.910 58.165 56.287 -0.054 0.000 0.927 146 K CB -0.909 31.567 32.500 -0.040 0.000 0.712 146 K HN 0.306 nan 8.250 nan 0.000 0.441 147 V N 1.139 120.973 119.914 -0.135 0.000 2.255 147 V HA -0.254 3.866 4.120 -0.001 0.000 0.247 147 V C 2.356 178.317 176.094 -0.223 0.000 1.051 147 V CA 2.056 64.270 62.300 -0.144 0.000 1.018 147 V CB -0.457 31.279 31.823 -0.145 0.000 0.641 147 V HN 0.295 nan 8.190 nan 0.000 0.445 148 L N -0.334 120.655 121.223 -0.390 0.000 2.201 148 L HA -0.096 4.243 4.340 -0.001 0.000 0.212 148 L C 2.590 178.929 176.870 -0.886 0.000 1.105 148 L CA 1.244 55.661 54.840 -0.705 0.000 0.775 148 L CB -0.737 40.693 42.059 -1.050 0.000 0.913 148 L HN 0.372 nan 8.230 nan 0.000 0.440 149 A N 0.160 122.603 122.820 -0.629 0.000 1.843 149 A HA 0.030 4.350 4.320 -0.001 0.000 0.213 149 A C 2.445 179.995 177.584 -0.056 0.000 1.202 149 A CA 1.241 53.165 52.037 -0.188 0.000 0.607 149 A CB -0.663 18.377 19.000 0.068 0.000 0.847 149 A HN 0.311 nan 8.150 nan 0.000 0.445 150 A N -0.322 122.480 122.820 -0.030 0.000 2.119 150 A HA 0.045 4.364 4.320 -0.001 0.000 0.217 150 A C 2.167 179.838 177.584 0.145 0.000 1.153 150 A CA 2.001 54.072 52.037 0.058 0.000 0.692 150 A CB -1.038 17.998 19.000 0.061 0.000 0.799 150 A HN 0.708 nan 8.150 nan 0.000 0.458 151 T N -4.763 109.840 114.554 0.082 0.000 3.088 151 T HA 0.368 4.718 4.350 -0.001 0.000 0.259 151 T C 1.463 176.252 174.700 0.148 0.000 1.122 151 T CA 1.179 63.397 62.100 0.197 0.000 1.095 151 T CB 0.063 68.975 68.868 0.073 0.000 0.930 151 T HN 1.559 nan 8.240 nan 0.000 0.508 152 G N 0.237 109.041 108.800 0.006 0.000 2.176 152 G HA2 -0.295 3.665 3.960 -0.001 0.000 0.232 152 G HA3 -0.295 3.665 3.960 -0.001 0.000 0.232 152 G C 0.884 175.781 174.900 -0.005 0.000 0.986 152 G CA 0.150 45.223 45.100 -0.045 0.000 0.643 152 G HN 0.472 nan 8.290 nan 0.000 0.522 153 V N 0.460 120.355 119.914 -0.033 0.000 2.332 153 V HA -0.135 3.985 4.120 -0.001 0.000 0.248 153 V C 2.409 178.582 176.094 0.131 0.000 1.055 153 V CA 2.532 64.829 62.300 -0.003 0.000 1.038 153 V CB -0.702 31.071 31.823 -0.085 0.000 0.651 153 V HN 0.526 nan 8.190 nan 0.000 0.450 154 F N -0.434 119.538 119.950 0.037 0.000 2.269 154 F HA -0.163 4.364 4.527 -0.001 0.000 0.301 154 F C 2.702 178.531 175.800 0.048 0.000 1.082 154 F CA 1.120 59.149 58.000 0.048 0.000 1.360 154 F CB -0.135 38.890 39.000 0.041 0.000 1.041 154 F HN 0.027 nan 8.300 nan 0.000 0.512 155 R N 0.442 121.061 120.500 0.199 0.000 2.115 155 R HA -0.107 4.233 4.340 -0.001 0.000 0.226 155 R C 2.013 178.365 176.300 0.087 0.000 1.100 155 R CA 0.923 57.086 56.100 0.105 0.000 0.980 155 R CB -0.220 30.097 30.300 0.028 0.000 0.875 155 R HN 0.115 nan 8.270 nan 0.000 0.445 156 V N 0.189 120.154 119.914 0.084 0.000 2.343 156 V HA -0.218 3.902 4.120 -0.001 0.000 0.247 156 V C 2.305 178.441 176.094 0.071 0.000 1.051 156 V CA 1.535 63.870 62.300 0.058 0.000 1.036 156 V CB -0.216 31.635 31.823 0.046 0.000 0.654 156 V HN 0.157 nan 8.190 nan 0.000 0.451 157 V N -0.167 119.829 119.914 0.137 0.000 2.307 157 V HA -0.316 3.804 4.120 -0.001 0.000 0.245 157 V C 2.445 178.668 176.094 0.215 0.000 1.045 157 V CA 2.300 64.698 62.300 0.162 0.000 1.024 157 V CB -0.742 31.238 31.823 0.262 0.000 0.651 157 V HN 0.626 nan 8.190 nan 0.000 0.449 158 Q N 0.327 120.256 119.800 0.215 0.000 2.045 158 Q HA -0.306 4.033 4.340 -0.001 0.000 0.206 158 Q C 2.228 178.354 176.000 0.209 0.000 0.991 158 Q CA 2.492 58.435 55.803 0.235 0.000 0.851 158 Q CB -0.181 28.661 28.738 0.174 0.000 0.911 158 Q HN 0.741 nan 8.270 nan 0.000 0.418 159 E N -0.021 120.250 120.200 0.118 0.000 2.110 159 E HA -0.197 4.153 4.350 -0.001 0.000 0.193 159 E C 1.949 178.570 176.600 0.034 0.000 0.988 159 E CA 0.951 57.394 56.400 0.072 0.000 0.804 159 E CB -0.164 29.553 29.700 0.028 0.000 0.745 159 E HN 0.513 nan 8.360 nan 0.000 0.458 160 A N 0.638 123.438 122.820 -0.034 0.000 1.902 160 A HA -0.158 4.162 4.320 -0.001 0.000 0.217 160 A C 1.913 179.374 177.584 -0.206 0.000 1.181 160 A CA 1.148 53.079 52.037 -0.177 0.000 0.623 160 A CB -0.738 18.071 19.000 -0.318 0.000 0.818 160 A HN 0.199 nan 8.150 nan 0.000 0.443 161 F N 0.123 120.088 119.950 0.025 0.000 2.206 161 F HA -0.119 4.408 4.527 -0.001 0.000 0.298 161 F C 2.120 177.968 175.800 0.079 0.000 1.090 161 F CA 1.099 59.122 58.000 0.038 0.000 1.323 161 F CB -0.050 39.033 39.000 0.138 0.000 1.028 161 F HN 0.180 nan 8.300 nan 0.000 0.492 162 D N 0.355 120.928 120.400 0.289 0.000 2.144 162 D HA -0.156 4.483 4.640 -0.001 0.000 0.199 162 D C 1.994 178.378 176.300 0.139 0.000 0.984 162 D CA 1.195 55.337 54.000 0.236 0.000 0.834 162 D CB -0.320 40.632 40.800 0.255 0.000 0.955 162 D HN 0.396 nan 8.370 nan 0.000 0.465 163 E N 0.047 120.289 120.200 0.071 0.000 2.077 163 E HA -0.154 4.195 4.350 -0.001 0.000 0.193 163 E C 2.060 178.656 176.600 -0.007 0.000 0.989 163 E CA 0.323 56.733 56.400 0.018 0.000 0.800 163 E CB -0.042 29.642 29.700 -0.027 0.000 0.746 163 E HN 0.093 nan 8.360 nan 0.000 0.452 164 L N 0.978 122.170 121.223 -0.053 0.000 2.056 164 L HA -0.133 4.206 4.340 -0.001 0.000 0.207 164 L C 2.025 178.879 176.870 -0.026 0.000 1.078 164 L CA 1.403 56.157 54.840 -0.143 0.000 0.749 164 L CB -0.186 41.646 42.059 -0.379 0.000 0.901 164 L HN 0.115 nan 8.230 nan 0.000 0.433 165 I N -0.657 119.990 120.570 0.129 0.000 2.226 165 I HA -0.253 3.917 4.170 -0.001 0.000 0.245 165 I C 2.372 178.588 176.117 0.165 0.000 1.100 165 I CA 0.992 62.453 61.300 0.268 0.000 1.374 165 I CB -0.339 37.859 38.000 0.330 0.000 1.057 165 I HN 0.279 nan 8.210 nan 0.000 0.413 166 E N 0.908 121.175 120.200 0.111 0.000 2.085 166 E HA -0.209 4.141 4.350 -0.001 0.000 0.194 166 E C 2.133 178.768 176.600 0.058 0.000 0.994 166 E CA 1.068 57.514 56.400 0.077 0.000 0.801 166 E CB -0.248 29.488 29.700 0.060 0.000 0.743 166 E HN 0.415 nan 8.360 nan 0.000 0.453 167 K N 0.612 121.037 120.400 0.042 0.000 2.057 167 K HA -0.037 4.283 4.320 -0.001 0.000 0.207 167 K C 2.124 178.757 176.600 0.055 0.000 1.049 167 K CA 1.041 57.346 56.287 0.029 0.000 0.931 167 K CB -0.471 32.028 32.500 -0.002 0.000 0.714 167 K HN 0.090 nan 8.250 nan 0.000 0.440 168 A N 1.965 124.843 122.820 0.096 0.000 1.940 168 A HA -0.198 4.121 4.320 -0.001 0.000 0.219 168 A C 2.025 179.668 177.584 0.098 0.000 1.176 168 A CA 1.693 53.815 52.037 0.142 0.000 0.631 168 A CB -0.344 18.823 19.000 0.278 0.000 0.814 168 A HN 0.303 nan 8.150 nan 0.000 0.446 169 K N -0.433 120.017 120.400 0.084 0.000 2.288 169 K HA -0.050 4.270 4.320 -0.001 0.000 0.201 169 K C 0.571 177.193 176.600 0.037 0.000 1.048 169 K CA 1.112 57.432 56.287 0.055 0.000 0.956 169 K CB 0.102 32.633 32.500 0.051 0.000 0.746 169 K HN 0.467 nan 8.250 nan 0.000 0.461 170 E N 0.227 120.449 120.200 0.036 0.000 2.558 170 E HA 0.025 4.375 4.350 -0.001 0.000 0.205 170 E C -0.392 176.222 176.600 0.024 0.000 1.006 170 E CA 0.074 56.489 56.400 0.024 0.000 0.961 170 E CB 0.751 30.463 29.700 0.019 0.000 1.044 170 E HN 0.116 nan 8.360 nan 0.000 0.465 171 D N 1.050 121.471 120.400 0.035 0.000 3.081 171 D HA -0.188 4.452 4.640 -0.001 0.000 0.213 171 D C -0.060 176.262 176.300 0.036 0.000 1.240 171 D CA 1.758 55.780 54.000 0.036 0.000 2.076 171 D CB -0.934 39.879 40.800 0.023 0.000 1.302 171 D HN 0.158 nan 8.370 nan 0.000 0.529 172 E N 1.241 121.455 120.200 0.024 0.000 2.773 172 E HA 0.274 4.623 4.350 -0.001 0.000 0.302 172 E C 0.072 176.684 176.600 0.020 0.000 1.574 172 E CA 0.004 56.415 56.400 0.019 0.000 1.775 172 E CB -0.426 29.279 29.700 0.009 0.000 1.413 172 E HN 0.453 nan 8.360 nan 0.000 0.471 173 I N 2.319 122.910 120.570 0.035 0.000 2.872 173 I HA -0.132 4.038 4.170 -0.001 0.000 0.287 173 I C 0.713 176.838 176.117 0.014 0.000 1.197 173 I CA 0.382 61.697 61.300 0.025 0.000 1.390 173 I CB -0.206 37.825 38.000 0.053 0.000 1.400 173 I HN 0.259 nan 8.210 nan 0.000 0.544 174 S N 3.934 119.632 115.700 -0.003 0.000 2.722 174 S HA 0.308 4.777 4.470 -0.001 0.000 0.292 174 S C 0.841 175.431 174.600 -0.017 0.000 1.135 174 S CA -0.876 57.320 58.200 -0.007 0.000 1.003 174 S CB 1.790 64.984 63.200 -0.010 0.000 1.067 174 S HN 0.635 nan 8.310 nan 0.000 0.546 175 E N 0.604 120.795 120.200 -0.014 0.000 2.130 175 E HA -0.204 4.146 4.350 -0.001 0.000 0.196 175 E C 1.277 177.854 176.600 -0.039 0.000 0.998 175 E CA 1.212 57.600 56.400 -0.021 0.000 0.806 175 E CB -0.206 29.488 29.700 -0.011 0.000 0.738 175 E HN 0.539 nan 8.360 nan 0.000 0.459 176 N N 0.876 119.555 118.700 -0.035 0.000 2.364 176 N HA -0.121 4.619 4.740 -0.001 0.000 0.183 176 N C 0.895 176.367 175.510 -0.062 0.000 1.022 176 N CA 0.898 53.922 53.050 -0.044 0.000 0.883 176 N CB -0.047 38.420 38.487 -0.032 0.000 0.965 176 N HN 0.206 nan 8.380 nan 0.000 0.438 177 D N 0.043 120.405 120.400 -0.063 0.000 2.323 177 D HA 0.024 4.664 4.640 -0.001 0.000 0.209 177 D C 0.493 176.718 176.300 -0.124 0.000 0.973 177 D CA 0.109 54.060 54.000 -0.082 0.000 0.874 177 D CB 0.418 41.179 40.800 -0.066 0.000 0.930 177 D HN 0.236 nan 8.370 nan 0.000 0.521 178 L N 2.538 123.685 121.223 -0.127 0.000 2.416 178 L HA 0.168 4.507 4.340 -0.001 0.000 0.272 178 L C -1.996 174.738 176.870 -0.227 0.000 1.161 178 L CA -1.625 53.113 54.840 -0.170 0.000 0.845 178 L CB 0.230 42.215 42.059 -0.124 0.000 1.119 178 L HN -0.241 nan 8.230 nan 0.000 0.464 179 P HA 0.097 nan 4.420 nan 0.000 0.269 179 P C -1.124 175.892 177.300 -0.472 0.000 1.209 179 P CA -0.129 62.771 63.100 -0.334 0.000 0.776 179 P CB 0.421 31.893 31.700 -0.380 0.000 0.876 180 K N 2.610 122.704 120.400 -0.510 0.000 2.895 180 K HA 0.382 4.702 4.320 -0.001 0.000 0.191 180 K C -0.855 175.487 176.600 -0.430 0.000 1.117 180 K CA -0.229 55.509 56.287 -0.914 0.000 0.988 180 K CB 0.537 32.632 32.500 -0.676 0.000 1.181 180 K HN 0.375 nan 8.250 nan 0.000 0.598 181 L N 1.453 122.526 121.223 -0.250 0.000 2.346 181 L HA 0.595 4.935 4.340 -0.001 0.000 0.276 181 L C -0.394 176.574 176.870 0.163 0.000 1.006 181 L CA -1.404 53.432 54.840 -0.007 0.000 0.817 181 L CB 2.147 44.178 42.059 -0.047 0.000 1.272 181 L HN 0.006 nan 8.230 nan 0.000 0.421 182 V N 4.315 124.310 119.914 0.134 0.000 2.407 182 V HA 0.443 4.562 4.120 -0.001 0.000 0.291 182 V C -0.015 176.123 176.094 0.073 0.000 1.018 182 V CA -0.289 62.083 62.300 0.119 0.000 0.842 182 V CB 1.809 33.696 31.823 0.106 0.000 0.996 182 V HN 0.503 nan 8.190 nan 0.000 0.426 183 I N 5.865 126.477 120.570 0.069 0.000 2.336 183 I HA 0.601 4.771 4.170 -0.001 0.000 0.292 183 I C -0.416 175.728 176.117 0.045 0.000 0.991 183 I CA -0.165 61.167 61.300 0.053 0.000 1.227 183 I CB 1.720 39.755 38.000 0.058 0.000 1.366 183 I HN 0.777 nan 8.210 nan 0.000 0.466 184 D N 4.979 125.400 120.400 0.035 0.000 2.812 184 D HA 0.213 4.853 4.640 -0.001 0.000 0.318 184 D C 0.781 177.095 176.300 0.024 0.000 1.234 184 D CA -0.812 53.205 54.000 0.028 0.000 0.989 184 D CB 0.670 41.487 40.800 0.027 0.000 1.442 184 D HN 0.243 nan 8.370 nan 0.000 0.537 185 R N -0.311 120.200 120.500 0.019 0.000 2.133 185 R HA -0.213 4.127 4.340 -0.001 0.000 0.245 185 R C 0.903 177.215 176.300 0.020 0.000 1.137 185 R CA 1.992 58.102 56.100 0.016 0.000 0.947 185 R CB -0.666 29.639 30.300 0.009 0.000 0.865 185 R HN 0.449 nan 8.270 nan 0.000 0.437 186 N N -0.209 118.502 118.700 0.018 0.000 2.512 186 N HA -0.067 4.672 4.740 -0.001 0.000 0.183 186 N C 1.363 176.886 175.510 0.022 0.000 1.073 186 N CA 1.225 54.285 53.050 0.017 0.000 0.911 186 N CB -0.317 38.179 38.487 0.014 0.000 0.964 186 N HN 0.284 nan 8.380 nan 0.000 0.447 187 T N 1.293 115.863 114.554 0.026 0.000 2.737 187 T HA -0.068 4.281 4.350 -0.001 0.000 0.269 187 T C 1.951 176.671 174.700 0.033 0.000 1.040 187 T CA 0.685 62.802 62.100 0.027 0.000 1.142 187 T CB -0.146 68.740 68.868 0.030 0.000 0.861 187 T HN 0.231 nan 8.240 nan 0.000 0.456 188 L N 0.386 121.637 121.223 0.047 0.000 2.191 188 L HA -0.001 4.339 4.340 -0.001 0.000 0.212 188 L C 2.252 179.157 176.870 0.057 0.000 1.103 188 L CA 0.804 55.687 54.840 0.072 0.000 0.769 188 L CB -0.558 41.571 42.059 0.116 0.000 0.908 188 L HN 0.301 nan 8.230 nan 0.000 0.438 189 L N -0.224 121.020 121.223 0.035 0.000 2.275 189 L HA -0.166 4.173 4.340 -0.001 0.000 0.215 189 L C 1.637 178.517 176.870 0.018 0.000 1.119 189 L CA 1.037 55.890 54.840 0.022 0.000 0.790 189 L CB -0.306 41.760 42.059 0.012 0.000 0.919 189 L HN 0.397 nan 8.230 nan 0.000 0.443 190 E N -0.825 119.385 120.200 0.017 0.000 2.476 190 E HA 0.165 4.515 4.350 -0.001 0.000 0.196 190 E C 0.341 176.946 176.600 0.008 0.000 1.029 190 E CA -0.154 56.251 56.400 0.010 0.000 0.896 190 E CB 0.430 30.133 29.700 0.006 0.000 1.012 190 E HN 0.347 nan 8.360 nan 0.000 0.475 191 R N 0.519 121.027 120.500 0.013 0.000 2.923 191 R HA 0.389 4.728 4.340 -0.001 0.000 0.252 191 R C -0.242 176.061 176.300 0.005 0.000 1.130 191 R CA -0.772 55.330 56.100 0.003 0.000 1.043 191 R CB 0.917 31.216 30.300 -0.003 0.000 1.205 191 R HN -0.085 nan 8.270 nan 0.000 0.495 192 E N 0.388 120.578 120.200 -0.016 0.000 2.989 192 E HA 0.034 4.383 4.350 -0.001 0.000 0.207 192 E C 0.222 176.786 176.600 -0.060 0.000 0.989 192 E CA 0.005 56.396 56.400 -0.015 0.000 1.186 192 E CB 0.473 30.164 29.700 -0.016 0.000 1.141 192 E HN 0.468 nan 8.360 nan 0.000 0.454 193 E N -0.111 120.015 120.200 -0.123 0.000 2.051 193 E HA -0.087 4.263 4.350 -0.001 0.000 0.192 193 E C -0.442 175.895 176.600 -0.437 0.000 0.991 193 E CA 1.155 57.339 56.400 -0.359 0.000 0.799 193 E CB 0.124 29.478 29.700 -0.578 0.000 0.748 193 E HN 0.158 nan 8.360 nan 0.000 0.449 194 F N 0.821 120.772 119.950 0.002 0.000 2.427 194 F HA 0.274 4.801 4.527 -0.001 0.000 0.346 194 F C 1.338 177.140 175.800 0.004 0.000 1.120 194 F CA -0.673 57.330 58.000 0.005 0.000 1.033 194 F CB 1.508 40.509 39.000 0.001 0.000 1.126 194 F HN -0.049 nan 8.300 nan 0.000 0.462 195 E N 2.442 122.744 120.200 0.169 0.000 2.106 195 E HA -0.196 4.154 4.350 -0.001 0.000 0.192 195 E C 0.002 176.669 176.600 0.113 0.000 0.984 195 E CA 0.672 57.137 56.400 0.108 0.000 0.806 195 E CB 0.075 29.824 29.700 0.083 0.000 0.750 195 E HN 0.696 nan 8.360 nan 0.000 0.458 196 N N 0.886 119.673 118.700 0.146 0.000 2.426 196 N HA 0.077 4.817 4.740 -0.001 0.000 0.275 196 N C -1.730 173.808 175.510 0.047 0.000 1.019 196 N CA -1.394 51.718 53.050 0.105 0.000 0.941 196 N CB 1.672 40.230 38.487 0.118 0.000 1.123 196 N HN -0.170 nan 8.380 nan 0.000 0.486 197 P HA -0.128 nan 4.420 nan 0.000 0.221 197 P C 0.414 177.533 177.300 -0.302 0.000 1.150 197 P CA 1.282 64.269 63.100 -0.187 0.000 0.800 197 P CB 0.038 31.558 31.700 -0.300 0.000 0.787 198 Y N 0.776 121.037 120.300 -0.065 0.000 2.314 198 Y HA 0.023 4.572 4.550 -0.000 0.000 0.293 198 Y C 2.870 178.666 175.900 -0.173 0.000 1.129 198 Y CA 0.996 59.039 58.100 -0.095 0.000 1.201 198 Y CB -1.442 36.979 38.460 -0.065 0.000 0.999 198 Y HN -0.043 nan 8.280 nan 0.000 0.541 199 A N 0.215 122.981 122.820 -0.091 0.000 1.883 199 A HA -0.259 4.061 4.320 -0.001 0.000 0.217 199 A C 2.342 179.449 177.584 -0.796 0.000 1.186 199 A CA 1.937 53.755 52.037 -0.364 0.000 0.624 199 A CB -0.807 18.042 19.000 -0.251 0.000 0.822 199 A HN 0.517 nan 8.150 nan 0.000 0.444 200 M N 0.411 119.636 119.600 -0.626 0.000 2.117 200 M HA -0.146 4.333 4.480 -0.001 0.000 0.262 200 M C 2.083 178.209 176.300 -0.289 0.000 1.065 200 M CA 2.396 57.400 55.300 -0.493 0.000 1.114 200 M CB -0.267 32.291 32.600 -0.070 0.000 1.361 200 M HN 0.421 nan 8.290 nan 0.000 0.408 201 V N -2.129 117.661 119.914 -0.206 0.000 2.667 201 V HA -0.163 3.956 4.120 -0.001 0.000 0.252 201 V C 1.900 177.931 176.094 -0.105 0.000 1.065 201 V CA 1.575 63.800 62.300 -0.125 0.000 1.083 201 V CB -1.051 30.712 31.823 -0.100 0.000 0.692 201 V HN 0.440 nan 8.190 nan 0.000 0.468 202 K N 1.323 121.643 120.400 -0.134 0.000 2.026 202 K HA 0.022 4.342 4.320 -0.001 0.000 0.208 202 K C 2.487 179.006 176.600 -0.136 0.000 1.048 202 K CA 1.610 57.828 56.287 -0.115 0.000 0.929 202 K CB -0.581 31.852 32.500 -0.113 0.000 0.713 202 K HN 0.569 nan 8.250 nan 0.000 0.439 203 A N 1.310 123.990 122.820 -0.233 0.000 1.902 203 A HA -0.184 4.136 4.320 -0.001 0.000 0.217 203 A C 2.144 179.692 177.584 -0.060 0.000 1.181 203 A CA 1.600 53.549 52.037 -0.147 0.000 0.623 203 A CB -0.496 18.393 19.000 -0.184 0.000 0.818 203 A HN 0.198 nan 8.150 nan 0.000 0.443 204 M N -0.585 118.977 119.600 -0.064 0.000 2.117 204 M HA -0.148 4.331 4.480 -0.001 0.000 0.262 204 M C 2.523 178.808 176.300 -0.026 0.000 1.065 204 M CA 1.434 56.718 55.300 -0.027 0.000 1.114 204 M CB -0.404 32.179 32.600 -0.028 0.000 1.361 204 M HN 0.480 nan 8.290 nan 0.000 0.408 205 A N 0.407 123.205 122.820 -0.037 0.000 1.902 205 A HA -0.072 4.248 4.320 -0.001 0.000 0.217 205 A C 2.375 179.944 177.584 -0.025 0.000 1.181 205 A CA 1.914 53.935 52.037 -0.026 0.000 0.623 205 A CB -0.956 18.029 19.000 -0.026 0.000 0.818 205 A HN 0.498 nan 8.150 nan 0.000 0.443 206 A N -0.205 122.595 122.820 -0.034 0.000 1.902 206 A HA -0.068 4.251 4.320 -0.001 0.000 0.217 206 A C 2.164 179.730 177.584 -0.031 0.000 1.181 206 A CA 1.557 53.573 52.037 -0.035 0.000 0.623 206 A CB -0.594 18.381 19.000 -0.042 0.000 0.818 206 A HN 0.481 nan 8.150 nan 0.000 0.443 207 L N -1.117 120.092 121.223 -0.023 0.000 2.093 207 L HA -0.155 4.185 4.340 -0.001 0.000 0.208 207 L C 2.638 179.505 176.870 -0.006 0.000 1.085 207 L CA 1.623 56.453 54.840 -0.016 0.000 0.755 207 L CB -0.469 41.587 42.059 -0.005 0.000 0.904 207 L HN 0.479 nan 8.230 nan 0.000 0.435 208 E N 1.103 121.300 120.200 -0.005 0.000 2.047 208 E HA -0.192 4.157 4.350 -0.001 0.000 0.191 208 E C 2.084 178.686 176.600 0.004 0.000 0.987 208 E CA 1.370 57.771 56.400 0.001 0.000 0.799 208 E CB -0.146 29.553 29.700 -0.000 0.000 0.752 208 E HN 0.381 nan 8.360 nan 0.000 0.449 209 I N 0.431 121.000 120.570 -0.002 0.000 2.179 209 I HA -0.281 3.889 4.170 -0.001 0.000 0.242 209 I C 2.424 178.545 176.117 0.008 0.000 1.088 209 I CA 1.085 62.387 61.300 0.003 0.000 1.357 209 I CB -0.498 37.500 38.000 -0.004 0.000 1.051 209 I HN 0.208 nan 8.210 nan 0.000 0.409 210 A N 0.397 123.213 122.820 -0.006 0.000 1.892 210 A HA -0.317 4.003 4.320 -0.001 0.000 0.218 210 A C 2.316 179.915 177.584 0.025 0.000 1.188 210 A CA 2.273 54.307 52.037 -0.004 0.000 0.631 210 A CB -0.802 18.178 19.000 -0.033 0.000 0.822 210 A HN 0.534 nan 8.150 nan 0.000 0.447 211 E N -0.219 119.994 120.200 0.021 0.000 2.085 211 E HA -0.229 4.121 4.350 -0.001 0.000 0.194 211 E C 1.585 178.209 176.600 0.040 0.000 0.994 211 E CA 1.363 57.782 56.400 0.033 0.000 0.801 211 E CB -0.153 29.562 29.700 0.025 0.000 0.743 211 E HN 0.593 nan 8.360 nan 0.000 0.453 212 N N 0.244 118.965 118.700 0.034 0.000 2.309 212 N HA -0.116 4.623 4.740 -0.001 0.000 0.182 212 N C 1.845 177.384 175.510 0.049 0.000 1.018 212 N CA 0.712 53.783 53.050 0.036 0.000 0.876 212 N CB -0.138 38.365 38.487 0.027 0.000 0.972 212 N HN 0.068 nan 8.380 nan 0.000 0.434 213 V N 1.878 121.828 119.914 0.061 0.000 2.317 213 V HA -0.298 3.821 4.120 -0.001 0.000 0.251 213 V C 2.466 178.615 176.094 0.091 0.000 1.065 213 V CA 1.978 64.332 62.300 0.090 0.000 1.049 213 V CB -0.960 30.942 31.823 0.132 0.000 0.651 213 V HN 0.315 nan 8.190 nan 0.000 0.450 214 A N -0.151 122.721 122.820 0.087 0.000 1.908 214 A HA -0.279 4.041 4.320 -0.001 0.000 0.218 214 A C 1.992 179.621 177.584 0.075 0.000 1.181 214 A CA 2.115 54.203 52.037 0.085 0.000 0.627 214 A CB -0.614 18.435 19.000 0.082 0.000 0.818 214 A HN 0.612 nan 8.150 nan 0.000 0.445 215 D N -0.284 120.154 120.400 0.063 0.000 2.178 215 D HA -0.079 4.561 4.640 -0.001 0.000 0.202 215 D C 2.067 178.398 176.300 0.051 0.000 0.974 215 D CA 1.397 55.431 54.000 0.057 0.000 0.841 215 D CB -0.336 40.490 40.800 0.044 0.000 0.953 215 D HN 0.292 nan 8.370 nan 0.000 0.478 216 V N 1.059 121.001 119.914 0.046 0.000 2.307 216 V HA -0.190 3.929 4.120 -0.001 0.000 0.245 216 V C 2.585 178.692 176.094 0.021 0.000 1.045 216 V CA 1.467 63.788 62.300 0.033 0.000 1.024 216 V CB -0.609 31.236 31.823 0.036 0.000 0.651 216 V HN 0.117 nan 8.190 nan 0.000 0.449 217 S N 0.070 115.788 115.700 0.029 0.000 2.359 217 S HA -0.192 4.278 4.470 -0.001 0.000 0.224 217 S C 2.048 176.629 174.600 -0.031 0.000 1.035 217 S CA 1.633 59.829 58.200 -0.006 0.000 1.018 217 S CB -0.337 62.866 63.200 0.005 0.000 0.876 217 S HN 0.359 nan 8.310 nan 0.000 0.448 218 V N 1.723 121.667 119.914 0.050 0.000 2.287 218 V HA -0.212 3.908 4.120 -0.001 0.000 0.248 218 V C 2.506 178.662 176.094 0.102 0.000 1.053 218 V CA 2.077 64.468 62.300 0.151 0.000 1.027 218 V CB -0.611 31.336 31.823 0.206 0.000 0.646 218 V HN 0.554 nan 8.190 nan 0.000 0.447 219 E N 0.207 120.443 120.200 0.060 0.000 2.058 219 E HA -0.200 4.149 4.350 -0.001 0.000 0.194 219 E C 2.252 178.856 176.600 0.008 0.000 0.997 219 E CA 1.530 57.957 56.400 0.046 0.000 0.801 219 E CB -0.453 29.269 29.700 0.036 0.000 0.746 219 E HN 0.580 nan 8.360 nan 0.000 0.450 220 G N -0.125 108.658 108.800 -0.029 0.000 2.408 220 G HA2 -0.227 3.733 3.960 -0.001 0.000 0.217 220 G HA3 -0.227 3.733 3.960 -0.001 0.000 0.217 220 G C 1.584 176.363 174.900 -0.202 0.000 1.150 220 G CA 0.878 45.945 45.100 -0.056 0.000 0.776 220 G HN 0.385 nan 8.290 nan 0.000 0.542 221 C N -0.907 118.206 119.300 -0.311 0.000 2.551 221 C HA 0.388 4.848 4.460 -0.001 0.000 0.277 221 C C 1.873 176.490 174.990 -0.622 0.000 1.349 221 C CA 0.058 58.717 59.018 -0.598 0.000 1.750 221 C CB -0.644 26.564 27.740 -0.886 0.000 2.058 221 C HN 0.360 nan 8.230 nan 0.000 0.518 222 F N -1.085 118.815 119.950 -0.084 0.000 2.784 222 F HA 0.252 4.779 4.527 0.000 0.000 0.323 222 F C 1.674 177.449 175.800 -0.042 0.000 1.085 222 F CA 0.376 58.340 58.000 -0.061 0.000 1.196 222 F CB -0.175 38.803 39.000 -0.037 0.000 1.053 222 F HN -0.072 nan 8.300 nan 0.000 0.578 223 V N -1.540 118.441 119.914 0.113 0.000 2.950 223 V HA 0.089 4.209 4.120 -0.001 0.000 0.231 223 V C 0.325 176.456 176.094 0.062 0.000 1.205 223 V CA 0.121 62.471 62.300 0.085 0.000 1.239 223 V CB -0.023 31.846 31.823 0.077 0.000 1.050 223 V HN -0.055 nan 8.190 nan 0.000 0.498 224 E N 1.023 121.259 120.200 0.059 0.000 2.376 224 E HA 0.060 4.409 4.350 -0.001 0.000 0.266 224 E C 0.588 177.276 176.600 0.146 0.000 1.009 224 E CA 0.360 56.820 56.400 0.101 0.000 0.902 224 E CB 0.791 30.568 29.700 0.128 0.000 0.972 224 E HN 0.232 nan 8.360 nan 0.000 0.439 225 Q N 2.435 122.339 119.800 0.173 0.000 2.280 225 Q HA 0.083 4.422 4.340 -0.001 0.000 0.228 225 Q C -0.565 175.612 176.000 0.296 0.000 0.857 225 Q CA 0.047 55.974 55.803 0.207 0.000 0.939 225 Q CB 0.565 29.368 28.738 0.107 0.000 1.114 225 Q HN 0.540 nan 8.270 nan 0.000 0.514 226 D N 1.644 122.160 120.400 0.193 0.000 2.313 226 D HA 0.042 4.681 4.640 -0.001 0.000 0.239 226 D C 1.063 177.180 176.300 -0.304 0.000 1.142 226 D CA -0.062 53.942 54.000 0.007 0.000 0.847 226 D CB 1.114 41.904 40.800 -0.018 0.000 1.082 226 D HN 0.040 nan 8.370 nan 0.000 0.480 227 K N 2.863 122.875 120.400 -0.647 0.000 2.209 227 K HA -0.150 4.169 4.320 -0.001 0.000 0.204 227 K C 1.079 177.273 176.600 -0.677 0.000 1.048 227 K CA 1.087 56.569 56.287 -1.342 0.000 0.940 227 K CB 0.026 32.021 32.500 -0.842 0.000 0.729 227 K HN 0.394 nan 8.250 nan 0.000 0.451 228 E N 0.567 120.557 120.200 -0.350 0.000 2.265 228 E HA -0.108 4.242 4.350 -0.001 0.000 0.196 228 E C 1.949 178.443 176.600 -0.176 0.000 0.996 228 E CA 0.863 57.138 56.400 -0.208 0.000 0.832 228 E CB 0.110 29.735 29.700 -0.125 0.000 0.756 228 E HN 0.389 nan 8.360 nan 0.000 0.491 229 R N -0.487 119.902 120.500 -0.185 0.000 2.123 229 R HA -0.003 4.337 4.340 -0.001 0.000 0.209 229 R C 2.295 178.556 176.300 -0.066 0.000 1.078 229 R CA 0.816 56.859 56.100 -0.094 0.000 1.028 229 R CB -0.152 30.128 30.300 -0.033 0.000 0.939 229 R HN 0.326 nan 8.270 nan 0.000 0.463 230 Y N -0.812 119.456 120.300 -0.054 0.000 2.373 230 Y HA 0.025 4.575 4.550 0.000 0.000 0.293 230 Y C 1.797 177.632 175.900 -0.110 0.000 1.129 230 Y CA 0.164 58.219 58.100 -0.074 0.000 1.226 230 Y CB -0.441 37.981 38.460 -0.065 0.000 1.000 230 Y HN -0.291 nan 8.280 nan 0.000 0.549 231 V N 2.098 121.965 119.914 -0.078 0.000 2.270 231 V HA -0.163 3.957 4.120 -0.001 0.000 0.245 231 V C -0.190 175.802 176.094 -0.170 0.000 1.043 231 V CA 1.925 64.189 62.300 -0.061 0.000 1.014 231 V CB -1.799 29.969 31.823 -0.092 0.000 0.645 231 V HN 0.304 nan 8.190 nan 0.000 0.447 232 P HA -0.145 nan 4.420 nan 0.000 0.216 232 P C 1.828 179.038 177.300 -0.150 0.000 1.150 232 P CA 1.610 64.625 63.100 -0.142 0.000 0.837 232 P CB -0.050 31.595 31.700 -0.092 0.000 0.786 233 I N -0.252 120.258 120.570 -0.100 0.000 2.127 233 I HA -0.221 3.949 4.170 -0.001 0.000 0.241 233 I C 2.467 178.503 176.117 -0.135 0.000 1.075 233 I CA 1.683 62.937 61.300 -0.077 0.000 1.334 233 I CB -0.960 37.031 38.000 -0.016 0.000 1.040 233 I HN -0.122 nan 8.210 nan 0.000 0.405 234 V N -0.531 119.265 119.914 -0.195 0.000 2.407 234 V HA -0.192 3.928 4.120 -0.001 0.000 0.248 234 V C 2.570 178.309 176.094 -0.591 0.000 1.055 234 V CA 1.620 63.745 62.300 -0.292 0.000 1.049 234 V CB -1.445 30.228 31.823 -0.250 0.000 0.662 234 V HN 0.349 nan 8.190 nan 0.000 0.455 235 A N 1.637 123.893 122.820 -0.940 0.000 1.933 235 A HA -0.172 4.147 4.320 -0.001 0.000 0.218 235 A C 2.624 180.031 177.584 -0.296 0.000 1.175 235 A CA 2.613 54.021 52.037 -1.048 0.000 0.628 235 A CB -1.066 17.450 19.000 -0.807 0.000 0.814 235 A HN 0.998 nan 8.150 nan 0.000 0.444 236 S N 0.101 115.694 115.700 -0.178 0.000 2.402 236 S HA 0.056 4.526 4.470 -0.001 0.000 0.229 236 S C 2.048 176.669 174.600 0.035 0.000 1.021 236 S CA 1.289 59.462 58.200 -0.044 0.000 0.974 236 S CB -0.584 62.591 63.200 -0.042 0.000 0.800 236 S HN 0.889 nan 8.310 nan 0.000 0.484 237 A N 1.633 124.488 122.820 0.057 0.000 1.902 237 A HA -0.077 4.243 4.320 -0.001 0.000 0.217 237 A C 2.027 179.777 177.584 0.276 0.000 1.181 237 A CA 1.772 53.902 52.037 0.155 0.000 0.623 237 A CB -1.162 17.938 19.000 0.167 0.000 0.818 237 A HN 0.662 nan 8.150 nan 0.000 0.443 238 H N 0.063 119.218 119.070 0.141 0.000 2.389 238 H HA -0.018 4.538 4.556 -0.000 0.000 0.299 238 H C 2.055 177.488 175.328 0.175 0.000 1.081 238 H CA 1.439 57.654 56.048 0.278 0.000 1.345 238 H CB 0.004 30.015 29.762 0.415 0.000 1.393 238 H HN 0.468 nan 8.280 nan 0.000 0.520 239 E N 0.164 120.501 120.200 0.228 0.000 2.110 239 E HA -0.153 4.196 4.350 -0.001 0.000 0.193 239 E C 2.186 178.838 176.600 0.086 0.000 0.988 239 E CA 0.837 57.316 56.400 0.131 0.000 0.804 239 E CB -0.211 29.540 29.700 0.084 0.000 0.745 239 E HN 0.543 nan 8.360 nan 0.000 0.458 240 M N -0.209 119.441 119.600 0.083 0.000 2.117 240 M HA -0.157 4.323 4.480 -0.001 0.000 0.262 240 M C 2.401 178.718 176.300 0.027 0.000 1.065 240 M CA 1.272 56.602 55.300 0.051 0.000 1.114 240 M CB -0.256 32.377 32.600 0.055 0.000 1.361 240 M HN 0.062 nan 8.290 nan 0.000 0.408 241 M N 0.304 119.922 119.600 0.030 0.000 2.159 241 M HA -0.151 4.329 4.480 -0.001 0.000 0.263 241 M C 2.105 178.359 176.300 -0.078 0.000 1.063 241 M CA 1.778 57.036 55.300 -0.071 0.000 1.110 241 M CB -0.462 32.011 32.600 -0.211 0.000 1.374 241 M HN 0.095 nan 8.290 nan 0.000 0.411 242 R N -0.204 120.285 120.500 -0.019 0.000 2.091 242 R HA -0.167 4.173 4.340 -0.001 0.000 0.238 242 R C 1.789 178.082 176.300 -0.012 0.000 1.136 242 R CA 1.487 57.582 56.100 -0.008 0.000 0.959 242 R CB -0.093 30.232 30.300 0.041 0.000 0.856 242 R HN 0.223 nan 8.270 nan 0.000 0.437 243 K N 0.053 120.452 120.400 -0.003 0.000 2.167 243 K HA 0.024 4.344 4.320 -0.001 0.000 0.203 243 K C 1.965 178.552 176.600 -0.020 0.000 1.052 243 K CA 1.023 57.307 56.287 -0.006 0.000 0.956 243 K CB -0.169 32.332 32.500 0.003 0.000 0.735 243 K HN 0.269 nan 8.250 nan 0.000 0.451 244 A N 1.723 124.525 122.820 -0.031 0.000 1.908 244 A HA -0.148 4.171 4.320 -0.001 0.000 0.218 244 A C 2.413 179.965 177.584 -0.052 0.000 1.181 244 A CA 2.185 54.195 52.037 -0.044 0.000 0.627 244 A CB -0.579 18.388 19.000 -0.056 0.000 0.818 244 A HN 0.292 nan 8.150 nan 0.000 0.445 245 A N -0.373 122.410 122.820 -0.062 0.000 1.930 245 A HA -0.148 4.172 4.320 -0.001 0.000 0.217 245 A C 1.911 179.474 177.584 -0.034 0.000 1.175 245 A CA 1.550 53.553 52.037 -0.058 0.000 0.627 245 A CB -0.501 18.459 19.000 -0.068 0.000 0.815 245 A HN 0.646 nan 8.150 nan 0.000 0.443 246 E N -0.279 119.906 120.200 -0.026 0.000 2.077 246 E HA -0.157 4.193 4.350 -0.001 0.000 0.193 246 E C 1.924 178.512 176.600 -0.020 0.000 0.989 246 E CA 1.095 57.485 56.400 -0.017 0.000 0.800 246 E CB -0.269 29.424 29.700 -0.012 0.000 0.746 246 E HN 0.612 nan 8.360 nan 0.000 0.452 247 L N 0.484 121.692 121.223 -0.026 0.000 2.093 247 L HA -0.161 4.179 4.340 -0.001 0.000 0.208 247 L C 2.527 179.374 176.870 -0.038 0.000 1.085 247 L CA 0.884 55.704 54.840 -0.033 0.000 0.755 247 L CB -0.322 41.715 42.059 -0.036 0.000 0.904 247 L HN 0.138 nan 8.230 nan 0.000 0.435 248 A N -0.200 122.601 122.820 -0.032 0.000 1.902 248 A HA -0.312 4.008 4.320 -0.001 0.000 0.217 248 A C 1.940 179.527 177.584 0.004 0.000 1.181 248 A CA 2.182 54.209 52.037 -0.016 0.000 0.623 248 A CB -0.714 18.274 19.000 -0.020 0.000 0.818 248 A HN 0.481 nan 8.150 nan 0.000 0.443 249 D N -0.867 119.532 120.400 -0.002 0.000 2.117 249 D HA -0.189 4.451 4.640 -0.001 0.000 0.197 249 D C 1.926 178.230 176.300 0.007 0.000 0.987 249 D CA 1.611 55.617 54.000 0.008 0.000 0.829 249 D CB -0.119 40.682 40.800 0.002 0.000 0.961 249 D HN 0.606 nan 8.370 nan 0.000 0.460 250 E N -0.623 119.571 120.200 -0.009 0.000 2.085 250 E HA -0.211 4.139 4.350 -0.001 0.000 0.194 250 E C 2.043 178.632 176.600 -0.018 0.000 0.994 250 E CA 0.957 57.348 56.400 -0.015 0.000 0.801 250 E CB -0.161 29.523 29.700 -0.026 0.000 0.743 250 E HN 0.384 nan 8.360 nan 0.000 0.453 251 A N 1.082 123.878 122.820 -0.040 0.000 1.883 251 A HA -0.231 4.089 4.320 -0.001 0.000 0.217 251 A C 2.117 179.723 177.584 0.037 0.000 1.186 251 A CA 1.698 53.684 52.037 -0.084 0.000 0.624 251 A CB -0.524 18.344 19.000 -0.220 0.000 0.822 251 A HN 0.143 nan 8.150 nan 0.000 0.444 252 R N -0.586 119.969 120.500 0.092 0.000 2.096 252 R HA -0.132 4.208 4.340 -0.001 0.000 0.235 252 R C 1.915 178.265 176.300 0.084 0.000 1.127 252 R CA 1.484 57.663 56.100 0.132 0.000 0.968 252 R CB -0.148 30.217 30.300 0.109 0.000 0.861 252 R HN 0.499 nan 8.270 nan 0.000 0.440 253 E N 0.646 120.874 120.200 0.047 0.000 2.150 253 E HA -0.183 4.167 4.350 -0.001 0.000 0.193 253 E C 2.084 178.702 176.600 0.030 0.000 0.985 253 E CA 0.819 57.236 56.400 0.029 0.000 0.814 253 E CB -0.130 29.576 29.700 0.010 0.000 0.752 253 E HN 0.417 nan 8.360 nan 0.000 0.466 254 L N 1.187 122.430 121.223 0.033 0.000 2.012 254 L HA -0.199 4.141 4.340 -0.001 0.000 0.210 254 L C 2.432 179.342 176.870 0.066 0.000 1.073 254 L CA 1.173 56.036 54.840 0.039 0.000 0.748 254 L CB -0.369 41.710 42.059 0.033 0.000 0.891 254 L HN 0.045 nan 8.230 nan 0.000 0.431 255 E N 0.438 120.700 120.200 0.104 0.000 2.077 255 E HA -0.225 4.125 4.350 -0.001 0.000 0.193 255 E C 2.123 178.772 176.600 0.081 0.000 0.989 255 E CA 1.168 57.642 56.400 0.123 0.000 0.800 255 E CB -0.161 29.645 29.700 0.177 0.000 0.746 255 E HN 0.492 nan 8.360 nan 0.000 0.452 256 K N 0.875 121.313 120.400 0.064 0.000 2.063 256 K HA -0.120 4.200 4.320 -0.001 0.000 0.208 256 K C 2.347 178.957 176.600 0.016 0.000 1.048 256 K CA 1.650 57.956 56.287 0.033 0.000 0.928 256 K CB -0.246 32.261 32.500 0.013 0.000 0.713 256 K HN 0.107 nan 8.250 nan 0.000 0.442 257 S N 0.957 116.668 115.700 0.019 0.000 2.447 257 S HA -0.066 4.404 4.470 -0.001 0.000 0.233 257 S C 1.313 175.923 174.600 0.017 0.000 1.006 257 S CA 0.952 59.157 58.200 0.008 0.000 0.957 257 S CB -0.107 63.097 63.200 0.006 0.000 0.773 257 S HN 0.209 nan 8.310 nan 0.000 0.507 258 N N 1.307 120.027 118.700 0.033 0.000 2.230 258 N HA 0.096 4.836 4.740 -0.001 0.000 0.202 258 N C -0.338 175.197 175.510 0.042 0.000 1.119 258 N CA 0.545 53.618 53.050 0.039 0.000 0.851 258 N CB -0.056 38.462 38.487 0.052 0.000 0.990 258 N HN 0.399 nan 8.380 nan 0.000 0.497 259 D N 0.515 120.940 120.400 0.041 0.000 2.697 259 D HA -0.211 4.429 4.640 -0.001 0.000 0.238 259 D C -0.158 176.185 176.300 0.072 0.000 1.152 259 D CA 0.690 54.725 54.000 0.058 0.000 0.666 259 D CB -1.069 39.764 40.800 0.057 0.000 1.037 259 D HN 0.372 nan 8.370 nan 0.000 0.423 260 A N -0.085 122.778 122.820 0.072 0.000 2.594 260 A HA 0.432 4.752 4.320 -0.001 0.000 0.292 260 A C 0.301 177.924 177.584 0.065 0.000 1.026 260 A CA -0.161 51.916 52.037 0.066 0.000 0.983 260 A CB 0.793 19.833 19.000 0.066 0.000 1.233 260 A HN 0.170 nan 8.150 nan 0.000 0.519 261 V N 1.480 121.439 119.914 0.075 0.000 2.446 261 V HA 0.103 4.223 4.120 -0.001 0.000 0.276 261 V C 0.404 176.514 176.094 0.028 0.000 1.030 261 V CA -0.206 62.131 62.300 0.062 0.000 1.033 261 V CB 0.623 32.499 31.823 0.087 0.000 0.993 261 V HN 0.551 nan 8.190 nan 0.000 0.477 262 L N 7.871 129.082 121.223 -0.019 0.000 2.455 262 L HA 0.324 4.664 4.340 -0.001 0.000 0.272 262 L C 0.338 177.187 176.870 -0.035 0.000 1.174 262 L CA 0.756 55.569 54.840 -0.044 0.000 0.869 262 L CB 0.071 42.071 42.059 -0.098 0.000 1.130 262 L HN 0.605 nan 8.230 nan 0.000 0.474 263 R N 2.761 123.243 120.500 -0.030 0.000 2.575 263 R HA 0.547 4.887 4.340 -0.001 0.000 0.293 263 R C -0.765 175.504 176.300 -0.052 0.000 0.983 263 R CA -0.302 55.779 56.100 -0.032 0.000 0.887 263 R CB 1.723 32.009 30.300 -0.024 0.000 1.184 263 R HN 0.698 nan 8.270 nan 0.000 0.445 264 T N -0.521 113.992 114.554 -0.068 0.000 3.410 264 T HA 0.312 4.662 4.350 -0.001 0.000 0.328 264 T C -2.249 172.349 174.700 -0.168 0.000 1.567 264 T CA -1.728 60.310 62.100 -0.103 0.000 1.626 264 T CB 0.708 69.515 68.868 -0.102 0.000 0.939 264 T HN 0.282 nan 8.240 nan 0.000 0.656 265 P HA 0.323 nan 4.420 nan 0.000 0.276 265 P C -0.570 176.611 177.300 -0.199 0.000 1.252 265 P CA -0.393 62.624 63.100 -0.138 0.000 0.802 265 P CB 0.762 32.431 31.700 -0.051 0.000 1.035 266 H N -0.619 118.459 119.070 0.013 0.000 2.525 266 H HA 0.478 5.034 4.556 -0.001 0.000 0.339 266 H C 0.549 175.880 175.328 0.006 0.000 1.109 266 H CA -0.288 55.770 56.048 0.016 0.000 1.352 266 H CB 0.767 30.544 29.762 0.025 0.000 1.461 266 H HN 0.499 nan 8.280 nan 0.000 0.533 267 A N 4.146 127.042 122.820 0.127 0.000 2.313 267 A HA 0.204 4.524 4.320 -0.001 0.000 0.261 267 A C -1.342 176.284 177.584 0.069 0.000 1.090 267 A CA -1.317 50.763 52.037 0.071 0.000 0.807 267 A CB 0.047 19.074 19.000 0.046 0.000 1.055 267 A HN 0.620 nan 8.150 nan 0.000 0.492 268 P HA -0.147 nan 4.420 nan 0.000 0.218 268 P C 0.473 177.777 177.300 0.007 0.000 1.148 268 P CA 1.652 64.760 63.100 0.013 0.000 0.822 268 P CB 0.025 31.727 31.700 0.003 0.000 0.784 269 D N -1.908 118.502 120.400 0.018 0.000 2.349 269 D HA 0.067 4.706 4.640 -0.001 0.000 0.224 269 D C 1.432 177.751 176.300 0.031 0.000 1.029 269 D CA 0.649 54.658 54.000 0.016 0.000 0.879 269 D CB -0.877 39.933 40.800 0.016 0.000 0.906 269 D HN 0.230 nan 8.370 nan 0.000 0.528 270 G N 0.531 109.363 108.800 0.054 0.000 2.195 270 G HA2 -0.332 3.628 3.960 -0.001 0.000 0.246 270 G HA3 -0.332 3.628 3.960 -0.001 0.000 0.246 270 G C 0.260 175.260 174.900 0.167 0.000 0.984 270 G CA 0.136 45.290 45.100 0.089 0.000 0.633 270 G HN 0.633 nan 8.290 nan 0.000 0.525 271 K N 0.971 121.439 120.400 0.112 0.000 2.489 271 K HA 0.369 4.689 4.320 -0.001 0.000 0.278 271 K C 0.549 177.208 176.600 0.099 0.000 1.000 271 K CA -0.139 56.204 56.287 0.093 0.000 1.012 271 K CB 0.439 32.970 32.500 0.051 0.000 0.903 271 K HN 0.077 nan 8.250 nan 0.000 0.485 272 V N 6.910 126.862 119.914 0.062 0.000 2.432 272 V HA 0.165 4.285 4.120 -0.001 0.000 0.271 272 V C 0.430 176.497 176.094 -0.045 0.000 1.046 272 V CA -0.420 61.857 62.300 -0.039 0.000 0.945 272 V CB 0.478 32.269 31.823 -0.053 0.000 0.992 272 V HN 0.642 nan 8.190 nan 0.000 0.471 273 L N 3.507 124.689 121.223 -0.069 0.000 2.416 273 L HA 0.732 5.071 4.340 -0.001 0.000 0.263 273 L C 0.342 177.177 176.870 -0.059 0.000 1.065 273 L CA -0.250 54.562 54.840 -0.047 0.000 0.798 273 L CB 1.532 43.569 42.059 -0.036 0.000 1.267 273 L HN 0.619 nan 8.230 nan 0.000 0.467 274 S N -0.412 115.262 115.700 -0.043 0.000 2.536 274 S HA 0.651 5.121 4.470 -0.001 0.000 0.271 274 S C -1.594 172.986 174.600 -0.034 0.000 1.134 274 S CA -0.779 57.396 58.200 -0.041 0.000 0.897 274 S CB 1.346 64.525 63.200 -0.034 0.000 1.094 274 S HN 0.657 nan 8.310 nan 0.000 0.473 275 K N 2.139 122.519 120.400 -0.033 0.000 2.579 275 K HA 0.612 4.931 4.320 -0.001 0.000 0.284 275 K C -0.353 176.239 176.600 -0.013 0.000 0.990 275 K CA -1.024 55.249 56.287 -0.024 0.000 0.880 275 K CB 1.100 33.580 32.500 -0.034 0.000 1.488 275 K HN 0.367 nan 8.250 nan 0.000 0.425 276 R N 0.456 120.957 120.500 0.002 0.000 2.320 276 R HA 0.187 4.527 4.340 -0.001 0.000 0.193 276 R C -0.183 176.146 176.300 0.048 0.000 0.885 276 R CA 0.217 56.329 56.100 0.020 0.000 1.085 276 R CB 0.397 30.708 30.300 0.019 0.000 1.253 276 R HN 0.535 nan 8.270 nan 0.000 0.636 277 K N 1.222 121.650 120.400 0.047 0.000 2.218 277 K HA 0.075 4.395 4.320 -0.001 0.000 0.276 277 K C 0.626 177.290 176.600 0.106 0.000 1.022 277 K CA -0.238 56.099 56.287 0.083 0.000 0.946 277 K CB 0.879 33.419 32.500 0.065 0.000 1.000 277 K HN -0.094 nan 8.250 nan 0.000 0.468 278 F N 2.740 122.695 119.950 0.007 0.000 2.091 278 F HA -0.244 4.283 4.527 -0.000 0.000 0.299 278 F C 1.535 177.338 175.800 0.005 0.000 1.103 278 F CA 1.642 59.646 58.000 0.007 0.000 1.228 278 F CB 0.209 39.214 39.000 0.009 0.000 0.984 278 F HN 0.438 nan 8.300 nan 0.000 0.477 279 M N 0.384 120.024 119.600 0.066 0.000 2.561 279 M HA 0.056 4.536 4.480 -0.001 0.000 0.238 279 M C 0.280 176.549 176.300 -0.052 0.000 1.131 279 M CA 0.297 55.573 55.300 -0.041 0.000 1.046 279 M CB -1.459 31.186 32.600 0.075 0.000 1.532 279 M HN 0.184 nan 8.290 nan 0.000 0.497 280 E N 1.820 121.997 120.200 -0.039 0.000 2.316 280 E HA 0.025 4.375 4.350 -0.001 0.000 0.275 280 E C -0.806 175.757 176.600 -0.061 0.000 1.029 280 E CA -0.280 56.100 56.400 -0.033 0.000 0.871 280 E CB 0.854 30.546 29.700 -0.013 0.000 1.022 280 E HN 0.040 nan 8.360 nan 0.000 0.418 281 D N 5.517 125.888 120.400 -0.048 0.000 2.424 281 D HA 0.098 4.737 4.640 -0.001 0.000 0.244 281 D C -2.141 174.133 176.300 -0.043 0.000 1.134 281 D CA -1.164 52.806 54.000 -0.050 0.000 0.881 281 D CB 0.810 41.590 40.800 -0.035 0.000 1.191 281 D HN 0.299 nan 8.370 nan 0.000 0.445 282 P HA 0.151 nan 4.420 nan 0.000 0.276 282 P C -0.623 176.660 177.300 -0.029 0.000 1.230 282 P CA -0.083 62.993 63.100 -0.040 0.000 0.776 282 P CB 1.286 32.959 31.700 -0.046 0.000 0.888 283 E N 0.000 120.185 120.200 -0.024 0.000 2.725 283 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 283 E CA 0.000 56.390 56.400 -0.017 0.000 0.976 283 E CB 0.000 29.692 29.700 -0.013 0.000 0.812 283 E HN 0.000 nan 8.360 nan 0.000 0.440