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 2exy_1_C DATA FIRST_RESID 2 DATA SEQUENCE VRLLESGGGL VQPGGSLKLS cAASGFDYSR YWMSWVRQAP GKGLKWIGEI DATA SEQUENCE NPVSSTINYT PSLKDKFIIS RDNAKDTLYL QISKVRSEDT ALYYcARLYY DATA SEQUENCE GYGYWYFDVW GAGTTVTVSS AKTTPPSVYP LAPGSAAAAA SMVTLGcLVK DATA SEQUENCE GYFPEPVTVT WNSGSLAAGV HTFPAVLQAA LYTLSSSVTV PSSSWPSETV DATA SEQUENCE TcNVAHPASS TKVDKKIVPR A 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 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.030 176.094 -0.107 0.000 1.182 2 V CA 0.000 62.251 62.300 -0.082 0.000 1.235 2 V CB 0.000 31.684 31.823 -0.232 0.000 1.184 3 R N 4.798 125.266 120.500 -0.054 0.000 2.750 3 R HA 0.744 5.085 4.340 0.003 0.000 0.281 3 R C -1.740 174.550 176.300 -0.017 0.000 0.972 3 R CA -0.940 55.137 56.100 -0.039 0.000 0.912 3 R CB 2.283 32.581 30.300 -0.002 0.000 1.187 3 R HN 0.456 nan 8.270 nan 0.000 0.464 4 L N 3.894 125.102 121.223 -0.024 0.000 2.366 4 L HA 0.360 4.701 4.340 0.003 0.000 0.266 4 L C -1.371 175.509 176.870 0.016 0.000 1.010 4 L CA -0.335 54.502 54.840 -0.005 0.000 0.879 4 L CB 1.508 43.543 42.059 -0.040 0.000 1.228 4 L HN 0.403 nan 8.230 nan 0.000 0.439 5 L N 5.584 126.819 121.223 0.019 0.000 2.294 5 L HA 0.501 4.843 4.340 0.003 0.000 0.283 5 L C -0.455 176.440 176.870 0.043 0.000 1.015 5 L CA -0.260 54.602 54.840 0.035 0.000 0.831 5 L CB 1.434 43.511 42.059 0.029 0.000 1.217 5 L HN 0.641 nan 8.230 nan 0.000 0.420 6 E N 3.590 123.838 120.200 0.080 0.000 2.151 6 E HA 0.410 4.762 4.350 0.003 0.000 0.275 6 E C -0.764 175.919 176.600 0.139 0.000 0.936 6 E CA -0.497 55.982 56.400 0.132 0.000 0.777 6 E CB 1.914 31.735 29.700 0.201 0.000 1.108 6 E HN 0.555 nan 8.360 nan 0.000 0.401 7 S N 2.046 117.826 115.700 0.133 0.000 2.589 7 S HA 0.756 5.228 4.470 0.003 0.000 0.272 7 S C 1.231 175.893 174.600 0.103 0.000 1.096 7 S CA 0.069 58.328 58.200 0.098 0.000 0.985 7 S CB 0.645 63.891 63.200 0.077 0.000 1.278 7 S HN 1.117 nan 8.310 nan 0.000 0.528 8 G N 0.089 108.929 108.800 0.066 0.000 2.498 8 G HA2 -0.160 3.802 3.960 0.003 0.000 0.229 8 G HA3 -0.160 3.802 3.960 0.003 0.000 0.229 8 G C 0.851 175.740 174.900 -0.017 0.000 1.156 8 G CA 0.508 45.629 45.100 0.036 0.000 0.680 8 G HN 1.516 nan 8.290 nan 0.000 0.512 9 G N -0.080 108.701 108.800 -0.031 0.000 2.714 9 G HA2 0.547 4.508 3.960 0.003 0.000 0.278 9 G HA3 0.547 4.508 3.960 0.003 0.000 0.278 9 G C 1.019 175.885 174.900 -0.055 0.000 1.288 9 G CA 1.858 46.910 45.100 -0.079 0.000 1.027 9 G HN 2.185 nan 8.290 nan 0.000 0.607 10 G N -1.831 106.931 108.800 -0.064 0.000 2.366 10 G HA2 0.405 4.367 3.960 0.003 0.000 0.190 10 G HA3 0.405 4.367 3.960 0.003 0.000 0.190 10 G C -1.621 173.263 174.900 -0.026 0.000 1.299 10 G CA -0.084 44.995 45.100 -0.035 0.000 1.056 10 G HN 1.377 nan 8.290 nan 0.000 0.468 11 L N 1.128 122.355 121.223 0.007 0.000 2.313 11 L HA 0.830 5.171 4.340 0.003 0.000 0.283 11 L C 0.038 176.930 176.870 0.037 0.000 1.013 11 L CA -0.839 54.028 54.840 0.045 0.000 0.816 11 L CB 1.518 43.640 42.059 0.105 0.000 1.236 11 L HN 1.390 nan 8.230 nan 0.000 0.419 12 V N 2.181 122.116 119.914 0.036 0.000 2.888 12 V HA 0.623 4.744 4.120 0.003 0.000 0.309 12 V C -0.912 175.199 176.094 0.028 0.000 1.114 12 V CA -0.895 61.415 62.300 0.016 0.000 0.940 12 V CB 1.550 33.361 31.823 -0.020 0.000 1.021 12 V HN 0.836 nan 8.190 nan 0.000 0.426 13 Q N 2.326 122.136 119.800 0.016 0.000 2.259 13 Q HA 0.600 4.941 4.340 0.003 0.000 0.249 13 Q C -2.692 173.306 176.000 -0.003 0.000 0.914 13 Q CA -1.956 53.853 55.803 0.010 0.000 0.904 13 Q CB 0.605 29.343 28.738 0.001 0.000 1.213 13 Q HN 0.542 nan 8.270 nan 0.000 0.428 14 P HA -0.141 nan 4.420 nan 0.000 0.263 14 P C 0.579 177.865 177.300 -0.022 0.000 1.162 14 P CA 1.935 65.028 63.100 -0.012 0.000 0.758 14 P CB 0.162 31.856 31.700 -0.011 0.000 0.773 15 G N 1.448 110.229 108.800 -0.031 0.000 2.148 15 G HA2 -0.148 3.814 3.960 0.003 0.000 0.254 15 G HA3 -0.148 3.814 3.960 0.003 0.000 0.254 15 G C 0.606 175.480 174.900 -0.043 0.000 0.981 15 G CA -0.118 44.958 45.100 -0.040 0.000 0.670 15 G HN 0.898 nan 8.290 nan 0.000 0.528 16 G N -1.102 107.673 108.800 -0.042 0.000 2.532 16 G HA2 0.714 4.675 3.960 0.003 0.000 0.291 16 G HA3 0.714 4.675 3.960 0.003 0.000 0.291 16 G C -0.261 174.604 174.900 -0.058 0.000 1.349 16 G CA 0.362 45.436 45.100 -0.043 0.000 1.038 16 G HN 0.999 nan 8.290 nan 0.000 0.518 17 S N -0.674 114.991 115.700 -0.057 0.000 2.572 17 S HA 0.560 5.032 4.470 0.003 0.000 0.274 17 S C -0.813 173.746 174.600 -0.068 0.000 1.150 17 S CA -0.540 57.619 58.200 -0.069 0.000 0.944 17 S CB 1.300 64.462 63.200 -0.065 0.000 1.071 17 S HN 0.870 nan 8.310 nan 0.000 0.479 18 L N 0.167 121.339 121.223 -0.084 0.000 2.431 18 L HA 0.703 5.045 4.340 0.003 0.000 0.266 18 L C -0.901 175.912 176.870 -0.095 0.000 0.978 18 L CA -0.838 53.949 54.840 -0.087 0.000 0.822 18 L CB 1.853 43.848 42.059 -0.106 0.000 1.310 18 L HN 0.488 nan 8.230 nan 0.000 0.409 19 K N 4.251 124.611 120.400 -0.067 0.000 2.257 19 K HA 0.480 4.802 4.320 0.003 0.000 0.270 19 K C -0.774 175.825 176.600 -0.002 0.000 1.098 19 K CA -0.532 55.730 56.287 -0.042 0.000 0.943 19 K CB 0.603 33.076 32.500 -0.045 0.000 1.316 19 K HN 0.680 nan 8.250 nan 0.000 0.447 20 L N 2.387 123.569 121.223 -0.067 0.000 2.416 20 L HA 0.148 4.489 4.340 0.003 0.000 0.272 20 L C 0.274 177.276 176.870 0.219 0.000 1.161 20 L CA 0.016 54.842 54.840 -0.025 0.000 0.845 20 L CB 1.348 43.244 42.059 -0.272 0.000 1.119 20 L HN 0.551 nan 8.230 nan 0.000 0.464 21 S N 1.266 117.147 115.700 0.301 0.000 2.621 21 S HA 0.511 4.983 4.470 0.003 0.000 0.302 21 S C -0.870 173.912 174.600 0.304 0.000 1.093 21 S CA -0.578 57.827 58.200 0.340 0.000 1.017 21 S CB 2.079 65.443 63.200 0.274 0.000 1.077 21 S HN 0.743 nan 8.310 nan 0.000 0.517 22 c N 2.794 121.465 118.600 0.118 0.000 2.571 22 c HA 0.776 5.347 4.570 0.003 0.000 0.343 22 c C -0.167 173.856 174.090 -0.113 0.000 1.082 22 c CA -0.532 55.800 56.329 0.007 0.000 1.339 22 c CB -0.994 41.417 42.510 -0.165 0.000 1.893 22 c HN 0.952 nan 8.230 nan 0.000 0.445 23 A N 4.664 127.439 122.820 -0.075 0.000 2.289 23 A HA 0.797 5.119 4.320 0.003 0.000 0.298 23 A C 0.364 177.903 177.584 -0.074 0.000 1.208 23 A CA 0.266 52.236 52.037 -0.113 0.000 0.845 23 A CB 0.567 19.531 19.000 -0.059 0.000 1.125 23 A HN 1.886 nan 8.150 nan 0.000 0.517 24 A N 2.500 125.245 122.820 -0.125 0.000 2.312 24 A HA 0.848 5.169 4.320 0.003 0.000 0.328 24 A C 0.217 177.851 177.584 0.083 0.000 1.158 24 A CA 0.120 52.196 52.037 0.066 0.000 0.821 24 A CB 0.664 19.765 19.000 0.169 0.000 1.170 24 A HN 2.069 nan 8.150 nan 0.000 0.490 25 S N -0.311 115.531 115.700 0.236 0.000 2.535 25 S HA 0.661 5.133 4.470 0.003 0.000 0.272 25 S C 0.099 174.863 174.600 0.273 0.000 1.149 25 S CA 0.067 58.374 58.200 0.178 0.000 0.888 25 S CB 1.025 64.271 63.200 0.077 0.000 1.110 25 S HN 2.632 nan 8.310 nan 0.000 0.463 26 G N 0.734 109.686 108.800 0.253 0.000 2.134 26 G HA2 0.179 4.141 3.960 0.003 0.000 0.209 26 G HA3 0.179 4.141 3.960 0.003 0.000 0.209 26 G C -0.296 174.838 174.900 0.389 0.000 0.993 26 G CA 0.425 45.661 45.100 0.226 0.000 0.669 26 G HN 2.175 nan 8.290 nan 0.000 0.519 27 F N -1.992 117.986 119.950 0.046 0.000 2.944 27 F HA 0.623 5.151 4.527 0.003 0.000 0.324 27 F C -1.299 174.587 175.800 0.144 0.000 1.151 27 F CA -2.072 55.982 58.000 0.089 0.000 0.883 27 F CB 0.355 39.395 39.000 0.066 0.000 1.341 27 F HN 0.040 nan 8.300 nan 0.000 0.456 28 D N 1.291 121.710 120.400 0.032 0.000 2.325 28 D HA 0.150 4.791 4.640 0.003 0.000 0.251 28 D C 0.614 176.762 176.300 -0.253 0.000 1.196 28 D CA 0.055 54.012 54.000 -0.071 0.000 0.866 28 D CB 0.350 41.191 40.800 0.068 0.000 1.101 28 D HN 0.548 nan 8.370 nan 0.000 0.476 29 Y N 3.194 123.212 120.300 -0.470 0.000 2.165 29 Y HA -0.144 4.407 4.550 0.002 0.000 0.286 29 Y C 1.113 176.962 175.900 -0.086 0.000 1.155 29 Y CA 0.908 58.754 58.100 -0.424 0.000 1.164 29 Y CB -0.323 37.961 38.460 -0.293 0.000 0.978 29 Y HN 0.305 nan 8.280 nan 0.000 0.513 30 S N 0.277 115.945 115.700 -0.053 0.000 2.632 30 S HA 0.061 4.533 4.470 0.003 0.000 0.254 30 S C 0.792 175.383 174.600 -0.014 0.000 1.291 30 S CA 0.008 58.168 58.200 -0.066 0.000 0.974 30 S CB 0.343 63.534 63.200 -0.014 0.000 1.016 30 S HN 0.344 nan 8.310 nan 0.000 0.579 31 R N -1.955 118.533 120.500 -0.021 0.000 4.018 31 R HA -0.213 4.129 4.340 0.003 0.000 0.412 31 R C -0.959 175.324 176.300 -0.028 0.000 1.112 31 R CA 1.530 57.614 56.100 -0.027 0.000 1.358 31 R CB -2.116 28.126 30.300 -0.096 0.000 1.925 31 R HN 0.691 nan 8.270 nan 0.000 0.561 32 Y N -1.046 119.295 120.300 0.069 0.000 2.352 32 Y HA 0.313 4.864 4.550 0.002 0.000 0.339 32 Y C 0.243 176.218 175.900 0.126 0.000 0.992 32 Y CA -1.103 57.103 58.100 0.178 0.000 1.100 32 Y CB 1.140 39.676 38.460 0.128 0.000 1.192 32 Y HN -0.102 nan 8.280 nan 0.000 0.458 33 W N 5.404 126.906 121.300 0.337 0.000 2.335 33 W HA 0.417 5.078 4.660 0.003 0.000 0.306 33 W C -0.708 175.907 176.519 0.160 0.000 1.216 33 W CA -0.634 56.815 57.345 0.173 0.000 1.237 33 W CB 0.664 30.212 29.460 0.146 0.000 1.243 33 W HN 0.190 nan 8.180 nan 0.000 0.493 34 M N 3.303 123.006 119.600 0.173 0.000 2.423 34 M HA 0.462 4.943 4.480 0.003 0.000 0.335 34 M C 0.249 176.627 176.300 0.131 0.000 1.177 34 M CA -0.569 54.794 55.300 0.105 0.000 1.038 34 M CB 1.416 34.019 32.600 0.006 0.000 1.641 34 M HN 0.468 nan 8.290 nan 0.000 0.455 35 S N 1.011 116.755 115.700 0.075 0.000 2.685 35 S HA 0.814 5.286 4.470 0.003 0.000 0.282 35 S C -2.108 172.421 174.600 -0.118 0.000 1.159 35 S CA -0.774 57.524 58.200 0.163 0.000 0.833 35 S CB 1.660 65.198 63.200 0.564 0.000 1.151 35 S HN 0.663 nan 8.310 nan 0.000 0.485 36 W N 0.026 121.308 121.300 -0.030 0.000 2.844 36 W HA 0.761 5.422 4.660 0.002 0.000 0.340 36 W C -1.191 175.175 176.519 -0.256 0.000 1.093 36 W CA -0.556 56.710 57.345 -0.131 0.000 1.212 36 W CB 2.247 31.619 29.460 -0.147 0.000 1.422 36 W HN 0.616 nan 8.180 nan 0.000 0.515 37 V N 2.908 122.835 119.914 0.022 0.000 2.851 37 V HA 0.580 4.701 4.120 0.003 0.000 0.307 37 V C -0.582 175.508 176.094 -0.006 0.000 1.129 37 V CA -1.359 60.891 62.300 -0.083 0.000 0.932 37 V CB 2.048 33.729 31.823 -0.236 0.000 1.024 37 V HN 0.573 nan 8.190 nan 0.000 0.426 38 R N 3.176 123.576 120.500 -0.167 0.000 2.670 38 R HA 0.778 5.120 4.340 0.003 0.000 0.289 38 R C -1.011 175.234 176.300 -0.092 0.000 0.965 38 R CA -0.805 55.103 56.100 -0.319 0.000 0.899 38 R CB 2.402 32.129 30.300 -0.955 0.000 1.173 38 R HN 0.704 nan 8.270 nan 0.000 0.456 39 Q N 2.730 122.507 119.800 -0.039 0.000 2.341 39 Q HA 0.467 4.808 4.340 0.003 0.000 0.268 39 Q C -1.209 174.804 176.000 0.021 0.000 1.013 39 Q CA -0.642 55.196 55.803 0.059 0.000 0.798 39 Q CB 1.963 30.819 28.738 0.196 0.000 1.253 39 Q HN 0.827 nan 8.270 nan 0.000 0.457 40 A N 5.544 128.384 122.820 0.033 0.000 2.409 40 A HA 0.428 4.750 4.320 0.003 0.000 0.262 40 A C -2.283 175.331 177.584 0.051 0.000 1.113 40 A CA -1.314 50.752 52.037 0.048 0.000 0.790 40 A CB -0.040 18.991 19.000 0.052 0.000 1.046 40 A HN 0.630 nan 8.150 nan 0.000 0.496 41 P HA 0.083 nan 4.420 nan 0.000 0.257 41 P C 1.231 178.557 177.300 0.044 0.000 1.162 41 P CA 2.336 65.462 63.100 0.043 0.000 0.762 41 P CB 0.334 32.061 31.700 0.045 0.000 0.753 42 G N 2.791 111.615 108.800 0.039 0.000 2.498 42 G HA2 -0.250 3.712 3.960 0.003 0.000 0.229 42 G HA3 -0.250 3.712 3.960 0.003 0.000 0.229 42 G C 0.511 175.435 174.900 0.039 0.000 1.156 42 G CA -0.046 45.076 45.100 0.037 0.000 0.680 42 G HN 0.481 nan 8.290 nan 0.000 0.512 43 K N 1.510 121.937 120.400 0.045 0.000 2.332 43 K HA 0.524 4.845 4.320 0.003 0.000 0.246 43 K C 1.313 177.945 176.600 0.052 0.000 1.066 43 K CA 0.296 56.611 56.287 0.047 0.000 0.898 43 K CB -0.375 32.155 32.500 0.049 0.000 1.192 43 K HN 0.502 nan 8.250 nan 0.000 0.509 44 G N -0.250 108.584 108.800 0.056 0.000 2.543 44 G HA2 0.469 4.431 3.960 0.003 0.000 0.267 44 G HA3 0.469 4.431 3.960 0.003 0.000 0.267 44 G C -0.675 174.276 174.900 0.086 0.000 1.406 44 G CA -0.577 44.562 45.100 0.066 0.000 1.048 44 G HN 0.213 nan 8.290 nan 0.000 0.548 45 L N -0.989 120.296 121.223 0.105 0.000 2.360 45 L HA 0.615 4.957 4.340 0.003 0.000 0.271 45 L C 0.042 176.976 176.870 0.107 0.000 1.057 45 L CA -0.446 54.474 54.840 0.134 0.000 0.803 45 L CB 1.232 43.411 42.059 0.199 0.000 1.207 45 L HN 0.372 nan 8.230 nan 0.000 0.445 46 K N 0.919 121.366 120.400 0.078 0.000 2.565 46 K HA 0.250 4.572 4.320 0.003 0.000 0.249 46 K C -1.682 174.958 176.600 0.066 0.000 0.958 46 K CA -0.538 55.798 56.287 0.081 0.000 0.806 46 K CB 1.780 34.302 32.500 0.036 0.000 1.194 46 K HN 0.542 nan 8.250 nan 0.000 0.434 47 W N 5.593 126.866 121.300 -0.044 0.000 2.251 47 W HA 0.050 4.711 4.660 0.001 0.000 0.327 47 W C 0.043 176.519 176.519 -0.071 0.000 1.361 47 W CA -0.131 57.178 57.345 -0.059 0.000 1.234 47 W CB 0.376 29.875 29.460 0.064 0.000 1.212 47 W HN 0.553 nan 8.180 nan 0.000 0.557 48 I N 4.329 124.380 120.570 -0.865 0.000 3.025 48 I HA 0.350 4.522 4.170 0.003 0.000 0.236 48 I C 1.328 176.586 176.117 -1.432 0.000 1.063 48 I CA 1.198 61.915 61.300 -0.972 0.000 1.476 48 I CB -1.293 36.226 38.000 -0.801 0.000 1.331 48 I HN 0.545 nan 8.210 nan 0.000 0.457 49 G N 0.388 108.398 108.800 -1.317 0.000 2.721 49 G HA2 0.600 4.562 3.960 0.003 0.000 0.296 49 G HA3 0.600 4.562 3.960 0.003 0.000 0.296 49 G C -1.625 173.152 174.900 -0.205 0.000 1.383 49 G CA -0.309 44.143 45.100 -1.081 0.000 0.788 49 G HN 0.308 nan 8.290 nan 0.000 0.500 50 E N -1.442 118.809 120.200 0.085 0.000 2.352 50 E HA 0.596 4.947 4.350 0.003 0.000 0.280 50 E C -1.843 174.827 176.600 0.118 0.000 0.930 50 E CA -0.913 55.684 56.400 0.328 0.000 0.765 50 E CB 2.660 32.742 29.700 0.637 0.000 1.219 50 E HN 0.623 nan 8.360 nan 0.000 0.434 51 I N 3.590 124.187 120.570 0.046 0.000 2.468 51 I HA 0.265 4.437 4.170 0.003 0.000 0.285 51 I C -0.435 175.407 176.117 -0.459 0.000 1.039 51 I CA -0.781 60.426 61.300 -0.155 0.000 1.074 51 I CB 1.063 39.024 38.000 -0.065 0.000 1.228 51 I HN 0.783 nan 8.210 nan 0.000 0.436 52 N N 7.863 125.933 118.700 -1.050 0.000 2.231 52 N HA 0.125 4.867 4.740 0.003 0.000 0.223 52 N C -2.252 172.765 175.510 -0.821 0.000 1.329 52 N CA -0.559 51.416 53.050 -1.790 0.000 0.889 52 N CB 0.027 37.231 38.487 -2.137 0.000 1.125 52 N HN 0.303 nan 8.380 nan 0.000 0.447 53 P HA -0.196 nan 4.420 nan 0.000 0.205 53 P C 1.295 178.463 177.300 -0.221 0.000 1.164 53 P CA 2.301 65.204 63.100 -0.328 0.000 0.938 53 P CB -0.251 31.327 31.700 -0.203 0.000 0.777 54 V N -2.811 116.998 119.914 -0.176 0.000 3.504 54 V HA -0.087 4.035 4.120 0.003 0.000 0.273 54 V C 0.582 176.612 176.094 -0.107 0.000 1.228 54 V CA 0.877 63.114 62.300 -0.105 0.000 1.189 54 V CB -2.266 29.514 31.823 -0.071 0.000 0.881 54 V HN 0.382 nan 8.190 nan 0.000 0.529 55 S N -0.388 115.212 115.700 -0.167 0.000 3.477 55 S HA -0.270 4.202 4.470 0.003 0.000 0.357 55 S C 1.013 175.555 174.600 -0.096 0.000 1.083 55 S CA 1.095 59.216 58.200 -0.131 0.000 1.042 55 S CB -2.842 60.333 63.200 -0.042 0.000 0.911 55 S HN 1.862 nan 8.310 nan 0.000 0.490 56 S N -1.358 114.271 115.700 -0.119 0.000 2.671 56 S HA 0.435 4.906 4.470 0.003 0.000 0.220 56 S C 0.327 174.892 174.600 -0.059 0.000 0.951 56 S CA 0.231 58.393 58.200 -0.064 0.000 0.932 56 S CB 0.115 63.286 63.200 -0.048 0.000 0.777 56 S HN 0.702 nan 8.310 nan 0.000 0.508 57 T N 1.898 116.384 114.554 -0.113 0.000 3.193 57 T HA 0.574 4.926 4.350 0.003 0.000 0.332 57 T C -1.163 173.485 174.700 -0.087 0.000 1.208 57 T CA -0.533 61.529 62.100 -0.064 0.000 1.080 57 T CB 1.415 70.264 68.868 -0.032 0.000 1.180 57 T HN 0.287 nan 8.240 nan 0.000 0.469 58 I N 3.455 124.031 120.570 0.011 0.000 2.627 58 I HA 0.401 4.573 4.170 0.003 0.000 0.288 58 I C -1.285 174.839 176.117 0.012 0.000 1.202 58 I CA -0.955 60.327 61.300 -0.030 0.000 1.050 58 I CB 2.115 40.116 38.000 0.001 0.000 1.264 58 I HN 0.480 nan 8.210 nan 0.000 0.429 59 N N 5.152 123.820 118.700 -0.053 0.000 2.265 59 N HA 0.657 5.399 4.740 0.003 0.000 0.300 59 N C -1.448 173.963 175.510 -0.165 0.000 1.148 59 N CA -0.657 52.463 53.050 0.117 0.000 0.772 59 N CB 2.258 40.938 38.487 0.321 0.000 1.434 59 N HN 0.342 nan 8.380 nan 0.000 0.481 60 Y N -1.071 119.272 120.300 0.072 0.000 2.662 60 Y HA 0.494 5.045 4.550 0.002 0.000 0.335 60 Y C 1.089 176.967 175.900 -0.038 0.000 1.066 60 Y CA -0.908 57.081 58.100 -0.186 0.000 1.116 60 Y CB 0.683 39.117 38.460 -0.043 0.000 1.308 60 Y HN 0.399 nan 8.280 nan 0.000 0.502 61 T N 0.625 115.202 114.554 0.039 0.000 2.824 61 T HA 0.373 4.725 4.350 0.003 0.000 0.277 61 T C -2.612 172.215 174.700 0.211 0.000 0.975 61 T CA -2.137 60.091 62.100 0.212 0.000 0.966 61 T CB 0.400 69.353 68.868 0.143 0.000 1.054 61 T HN 0.277 nan 8.240 nan 0.000 0.533 62 P HA 0.276 nan 4.420 nan 0.000 0.263 62 P C -1.233 176.150 177.300 0.139 0.000 1.345 62 P CA 0.261 63.449 63.100 0.147 0.000 1.119 62 P CB -0.015 31.759 31.700 0.125 0.000 1.363 63 S N 1.647 117.430 115.700 0.138 0.000 2.595 63 S HA 0.484 4.956 4.470 0.003 0.000 0.281 63 S C 0.149 174.768 174.600 0.032 0.000 1.117 63 S CA -0.822 57.449 58.200 0.117 0.000 0.873 63 S CB 1.109 64.453 63.200 0.239 0.000 1.108 63 S HN 0.125 nan 8.310 nan 0.000 0.477 64 L N 1.722 122.925 121.223 -0.032 0.000 2.475 64 L HA 0.256 4.598 4.340 0.003 0.000 0.212 64 L C 1.637 178.443 176.870 -0.106 0.000 1.204 64 L CA -0.852 53.952 54.840 -0.059 0.000 0.843 64 L CB -0.078 41.943 42.059 -0.065 0.000 1.360 64 L HN 0.626 nan 8.230 nan 0.000 0.527 65 K N 0.860 121.201 120.400 -0.098 0.000 2.008 65 K HA -0.246 4.075 4.320 0.003 0.000 0.233 65 K C 0.573 177.063 176.600 -0.182 0.000 0.945 65 K CA 2.096 58.313 56.287 -0.117 0.000 1.024 65 K CB -0.756 31.688 32.500 -0.093 0.000 0.687 65 K HN 0.598 nan 8.250 nan 0.000 0.545 66 D N -0.371 119.917 120.400 -0.187 0.000 2.804 66 D HA 0.073 4.714 4.640 0.003 0.000 0.308 66 D C 0.899 177.038 176.300 -0.268 0.000 1.371 66 D CA -0.241 53.627 54.000 -0.219 0.000 0.823 66 D CB 0.690 41.402 40.800 -0.147 0.000 1.126 66 D HN 0.051 nan 8.370 nan 0.000 0.467 67 K N 0.360 120.542 120.400 -0.363 0.000 2.089 67 K HA -0.085 4.236 4.320 0.003 0.000 0.210 67 K C -0.340 175.809 176.600 -0.752 0.000 1.048 67 K CA 1.235 57.161 56.287 -0.602 0.000 0.926 67 K CB -0.127 31.893 32.500 -0.800 0.000 0.714 67 K HN 0.150 nan 8.250 nan 0.000 0.448 68 F N -0.549 119.305 119.950 -0.160 0.000 2.546 68 F HA 0.494 5.022 4.527 0.001 0.000 0.320 68 F C -0.123 175.615 175.800 -0.104 0.000 1.076 68 F CA -1.113 56.834 58.000 -0.087 0.000 0.928 68 F CB 1.679 40.711 39.000 0.054 0.000 1.189 68 F HN -0.323 nan 8.300 nan 0.000 0.465 69 I N 4.405 125.137 120.570 0.270 0.000 2.649 69 I HA 0.280 4.452 4.170 0.003 0.000 0.275 69 I C -0.881 175.415 176.117 0.299 0.000 1.153 69 I CA -0.145 61.308 61.300 0.256 0.000 1.069 69 I CB 0.859 38.916 38.000 0.096 0.000 1.227 69 I HN 0.458 nan 8.210 nan 0.000 0.505 70 I N 4.289 125.110 120.570 0.418 0.000 2.474 70 I HA 0.344 4.516 4.170 0.003 0.000 0.287 70 I C 0.651 176.914 176.117 0.245 0.000 1.048 70 I CA 0.280 61.738 61.300 0.263 0.000 1.383 70 I CB 1.379 39.465 38.000 0.144 0.000 1.412 70 I HN 0.599 nan 8.210 nan 0.000 0.531 71 S N 6.411 122.287 115.700 0.293 0.000 2.656 71 S HA 0.781 5.252 4.470 0.003 0.000 0.273 71 S C -0.984 173.815 174.600 0.331 0.000 1.168 71 S CA -1.058 57.298 58.200 0.260 0.000 0.817 71 S CB 2.745 66.084 63.200 0.231 0.000 1.146 71 S HN 0.809 nan 8.310 nan 0.000 0.475 72 R N 0.392 121.059 120.500 0.278 0.000 2.643 72 R HA 0.556 4.897 4.340 0.003 0.000 0.269 72 R C -2.488 173.962 176.300 0.250 0.000 1.037 72 R CA -0.456 55.804 56.100 0.268 0.000 0.894 72 R CB 1.545 31.988 30.300 0.238 0.000 1.238 72 R HN 0.695 nan 8.270 nan 0.000 0.459 73 D N 1.702 122.236 120.400 0.222 0.000 2.462 73 D HA 0.266 4.908 4.640 0.003 0.000 0.249 73 D C -0.097 176.273 176.300 0.116 0.000 1.117 73 D CA -0.547 53.562 54.000 0.182 0.000 0.900 73 D CB 0.939 41.882 40.800 0.239 0.000 1.039 73 D HN 0.484 nan 8.370 nan 0.000 0.516 74 N N 2.328 121.127 118.700 0.166 0.000 2.519 74 N HA -0.106 4.635 4.740 0.003 0.000 0.186 74 N C 1.465 177.028 175.510 0.089 0.000 1.062 74 N CA 0.756 53.932 53.050 0.211 0.000 0.910 74 N CB 0.082 38.673 38.487 0.173 0.000 0.958 74 N HN 0.533 nan 8.380 nan 0.000 0.445 75 A N 0.252 123.107 122.820 0.058 0.000 2.067 75 A HA 0.011 4.332 4.320 0.003 0.000 0.217 75 A C 1.673 179.256 177.584 -0.002 0.000 1.156 75 A CA 1.027 53.082 52.037 0.031 0.000 0.683 75 A CB 0.101 19.124 19.000 0.039 0.000 0.808 75 A HN 0.162 nan 8.150 nan 0.000 0.455 76 K N -0.586 119.795 120.400 -0.031 0.000 2.469 76 K HA 0.167 4.489 4.320 0.003 0.000 0.204 76 K C -0.877 175.586 176.600 -0.228 0.000 1.047 76 K CA 0.091 56.331 56.287 -0.078 0.000 1.072 76 K CB 0.552 33.041 32.500 -0.019 0.000 0.863 76 K HN 0.227 nan 8.250 nan 0.000 0.530 77 D N 1.438 121.635 120.400 -0.339 0.000 2.702 77 D HA -0.159 4.483 4.640 0.003 0.000 0.233 77 D C -0.927 174.721 176.300 -1.087 0.000 1.164 77 D CA 1.343 54.815 54.000 -0.880 0.000 0.638 77 D CB -0.931 39.550 40.800 -0.533 0.000 1.041 77 D HN 0.107 nan 8.370 nan 0.000 0.422 78 T N 0.016 114.118 114.554 -0.754 0.000 2.861 78 T HA 0.583 4.934 4.350 0.003 0.000 0.287 78 T C -0.429 173.950 174.700 -0.534 0.000 1.003 78 T CA -0.780 60.948 62.100 -0.620 0.000 0.977 78 T CB 2.015 70.562 68.868 -0.534 0.000 0.996 78 T HN 0.110 nan 8.240 nan 0.000 0.448 79 L N 3.580 124.580 121.223 -0.371 0.000 2.309 79 L HA 0.655 4.997 4.340 0.003 0.000 0.282 79 L C -1.594 175.251 176.870 -0.042 0.000 1.036 79 L CA -0.426 54.367 54.840 -0.079 0.000 0.806 79 L CB 0.387 42.448 42.059 0.004 0.000 1.220 79 L HN 0.655 nan 8.230 nan 0.000 0.429 80 Y N 4.584 125.153 120.300 0.448 0.000 2.587 80 Y HA 0.747 5.299 4.550 0.002 0.000 0.337 80 Y C -0.835 175.251 175.900 0.311 0.000 1.065 80 Y CA -1.025 57.303 58.100 0.379 0.000 1.126 80 Y CB 2.078 40.651 38.460 0.188 0.000 1.279 80 Y HN 0.553 nan 8.280 nan 0.000 0.489 81 L N 1.914 123.227 121.223 0.149 0.000 2.562 81 L HA 0.406 4.748 4.340 0.003 0.000 0.266 81 L C -1.728 175.065 176.870 -0.129 0.000 0.949 81 L CA -0.438 54.249 54.840 -0.256 0.000 0.879 81 L CB 1.987 43.329 42.059 -1.195 0.000 1.278 81 L HN 0.649 nan 8.230 nan 0.000 0.404 82 Q N 5.945 125.733 119.800 -0.019 0.000 2.333 82 Q HA 0.677 5.019 4.340 0.003 0.000 0.265 82 Q C -1.136 174.867 176.000 0.004 0.000 0.989 82 Q CA -0.463 55.327 55.803 -0.023 0.000 0.842 82 Q CB 2.477 31.207 28.738 -0.013 0.000 1.262 82 Q HN 0.600 nan 8.270 nan 0.000 0.451 83 I N 1.510 122.056 120.570 -0.040 0.000 2.404 83 I HA 0.409 4.581 4.170 0.003 0.000 0.293 83 I C 0.078 176.123 176.117 -0.120 0.000 0.992 83 I CA -0.665 60.593 61.300 -0.070 0.000 1.149 83 I CB 1.669 39.652 38.000 -0.028 0.000 1.315 83 I HN 0.527 nan 8.210 nan 0.000 0.446 84 S N 3.761 119.359 115.700 -0.170 0.000 2.607 84 S HA 0.528 5.000 4.470 0.003 0.000 0.303 84 S C -0.304 174.205 174.600 -0.152 0.000 1.086 84 S CA -0.970 57.147 58.200 -0.138 0.000 0.995 84 S CB 1.651 64.775 63.200 -0.126 0.000 1.084 84 S HN 0.666 nan 8.310 nan 0.000 0.507 85 K N 0.377 120.711 120.400 -0.110 0.000 3.730 85 K HA -0.136 4.186 4.320 0.003 0.000 0.276 85 K C 0.277 176.817 176.600 -0.100 0.000 0.904 85 K CA 0.591 56.821 56.287 -0.096 0.000 0.741 85 K CB -2.050 30.390 32.500 -0.099 0.000 1.542 85 K HN 0.887 nan 8.250 nan 0.000 0.446 86 V N -0.895 118.969 119.914 -0.082 0.000 2.924 86 V HA 0.489 4.610 4.120 0.003 0.000 0.305 86 V C 0.574 176.647 176.094 -0.036 0.000 1.073 86 V CA -0.282 61.979 62.300 -0.064 0.000 1.098 86 V CB 1.232 33.025 31.823 -0.050 0.000 1.000 86 V HN 0.564 nan 8.190 nan 0.000 0.484 87 R N 1.776 122.267 120.500 -0.015 0.000 2.817 87 R HA 0.555 4.897 4.340 0.003 0.000 0.268 87 R C 1.145 177.462 176.300 0.028 0.000 1.027 87 R CA -0.101 56.000 56.100 0.001 0.000 0.928 87 R CB 1.261 31.557 30.300 -0.006 0.000 1.228 87 R HN 0.826 nan 8.270 nan 0.000 0.469 88 S N 0.249 115.969 115.700 0.033 0.000 2.400 88 S HA -0.265 4.207 4.470 0.003 0.000 0.234 88 S C 1.060 175.700 174.600 0.067 0.000 1.049 88 S CA 1.939 60.170 58.200 0.051 0.000 1.039 88 S CB -0.480 62.747 63.200 0.045 0.000 0.856 88 S HN 0.742 nan 8.310 nan 0.000 0.465 89 E N 1.497 121.734 120.200 0.062 0.000 2.401 89 E HA -0.027 4.325 4.350 0.003 0.000 0.199 89 E C 0.975 177.644 176.600 0.115 0.000 1.023 89 E CA 1.115 57.562 56.400 0.078 0.000 0.859 89 E CB -0.337 29.403 29.700 0.067 0.000 0.780 89 E HN 0.645 nan 8.360 nan 0.000 0.523 90 D N -0.656 119.821 120.400 0.128 0.000 2.339 90 D HA 0.011 4.653 4.640 0.003 0.000 0.217 90 D C -0.324 176.115 176.300 0.232 0.000 1.050 90 D CA 0.328 54.456 54.000 0.212 0.000 0.856 90 D CB 0.259 41.158 40.800 0.165 0.000 0.922 90 D HN -0.063 nan 8.370 nan 0.000 0.518 91 T N 1.271 115.918 114.554 0.156 0.000 2.727 91 T HA 0.634 4.986 4.350 0.003 0.000 0.295 91 T C 0.069 174.869 174.700 0.166 0.000 0.915 91 T CA -0.185 61.999 62.100 0.140 0.000 1.066 91 T CB 0.779 69.706 68.868 0.099 0.000 0.891 91 T HN 0.119 nan 8.240 nan 0.000 0.516 92 A N 3.295 126.258 122.820 0.238 0.000 2.438 92 A HA 0.669 4.991 4.320 0.003 0.000 0.301 92 A C -1.939 175.787 177.584 0.237 0.000 1.101 92 A CA -0.859 51.292 52.037 0.190 0.000 0.621 92 A CB 0.598 19.661 19.000 0.105 0.000 1.350 92 A HN 0.602 nan 8.150 nan 0.000 0.496 93 L N 0.792 122.057 121.223 0.070 0.000 2.276 93 L HA 0.626 4.968 4.340 0.003 0.000 0.286 93 L C -1.363 175.450 176.870 -0.095 0.000 1.061 93 L CA -0.085 54.727 54.840 -0.046 0.000 0.807 93 L CB -0.061 41.861 42.059 -0.229 0.000 1.177 93 L HN 0.520 nan 8.230 nan 0.000 0.429 94 Y N 5.339 125.512 120.300 -0.213 0.000 2.342 94 Y HA 0.436 4.987 4.550 0.002 0.000 0.338 94 Y C -0.841 175.088 175.900 0.048 0.000 0.965 94 Y CA -0.605 57.471 58.100 -0.040 0.000 1.159 94 Y CB 0.973 39.462 38.460 0.049 0.000 1.157 94 Y HN 0.477 nan 8.280 nan 0.000 0.486 95 Y N 1.997 122.493 120.300 0.328 0.000 2.387 95 Y HA 0.494 5.046 4.550 0.002 0.000 0.336 95 Y C 0.114 176.012 175.900 -0.003 0.000 1.067 95 Y CA -1.702 56.516 58.100 0.196 0.000 1.114 95 Y CB 1.234 39.803 38.460 0.183 0.000 1.208 95 Y HN 0.604 nan 8.280 nan 0.000 0.458 96 c N 0.946 119.478 118.600 -0.113 0.000 2.322 96 c HA 0.990 5.561 4.570 0.003 0.000 0.324 96 c C 0.165 174.033 174.090 -0.370 0.000 1.284 96 c CA -0.826 55.120 56.329 -0.638 0.000 1.606 96 c CB -0.445 41.386 42.510 -1.132 0.000 2.251 96 c HN 0.990 nan 8.230 nan 0.000 0.502 97 A N 4.016 126.606 122.820 -0.384 0.000 2.288 97 A HA 0.907 5.228 4.320 0.003 0.000 0.328 97 A C -0.254 177.264 177.584 -0.110 0.000 1.123 97 A CA -0.781 51.057 52.037 -0.332 0.000 0.861 97 A CB 0.998 19.663 19.000 -0.558 0.000 1.272 97 A HN 1.007 nan 8.150 nan 0.000 0.490 98 R N 0.979 121.449 120.500 -0.050 0.000 2.460 98 R HA 0.610 4.952 4.340 0.003 0.000 0.303 98 R C -1.719 174.710 176.300 0.215 0.000 0.968 98 R CA -0.403 55.720 56.100 0.039 0.000 0.889 98 R CB 0.633 30.825 30.300 -0.181 0.000 1.123 98 R HN 0.696 nan 8.270 nan 0.000 0.455 99 L N 4.730 126.195 121.223 0.404 0.000 2.307 99 L HA 0.505 4.847 4.340 0.003 0.000 0.284 99 L C -0.843 176.364 176.870 0.562 0.000 1.023 99 L CA -0.692 54.433 54.840 0.475 0.000 0.810 99 L CB 1.339 43.704 42.059 0.510 0.000 1.231 99 L HN 0.665 nan 8.230 nan 0.000 0.423 100 Y N 2.607 122.959 120.300 0.087 0.000 2.974 100 Y HA 0.623 5.175 4.550 0.003 0.000 0.310 100 Y C -1.174 173.941 175.900 -1.308 0.000 1.526 100 Y CA -0.800 57.011 58.100 -0.482 0.000 1.087 100 Y CB 2.032 40.386 38.460 -0.178 0.000 1.404 100 Y HN 0.447 nan 8.280 nan 0.000 0.491 101 Y N -1.556 117.757 120.300 -1.645 0.000 2.689 101 Y HA 0.725 5.277 4.550 0.003 0.000 0.333 101 Y C -0.199 175.277 175.900 -0.706 0.000 1.208 101 Y CA -0.719 56.464 58.100 -1.529 0.000 1.055 101 Y CB 0.953 38.407 38.460 -1.677 0.000 1.304 101 Y HN 0.623 nan 8.280 nan 0.000 0.455 102 G N -0.081 108.541 108.800 -0.297 0.000 2.529 102 G HA2 0.041 4.003 3.960 0.003 0.000 0.220 102 G HA3 0.041 4.003 3.960 0.003 0.000 0.220 102 G C 0.099 174.994 174.900 -0.009 0.000 1.976 102 G CA -0.052 44.961 45.100 -0.145 0.000 0.789 102 G HN 0.612 nan 8.290 nan 0.000 0.695 103 Y N 1.113 121.403 120.300 -0.018 0.000 2.421 103 Y HA 0.225 4.777 4.550 0.002 0.000 0.292 103 Y C 2.310 178.184 175.900 -0.044 0.000 1.136 103 Y CA 0.736 58.801 58.100 -0.057 0.000 1.255 103 Y CB 0.185 38.547 38.460 -0.162 0.000 0.991 103 Y HN 0.495 nan 8.280 nan 0.000 0.552 104 G N -3.086 105.790 108.800 0.127 0.000 2.902 104 G HA2 -0.180 3.782 3.960 0.003 0.000 0.215 104 G HA3 -0.180 3.782 3.960 0.003 0.000 0.215 104 G C -0.402 174.659 174.900 0.268 0.000 0.976 104 G CA -0.634 44.475 45.100 0.015 0.000 0.794 104 G HN 0.076 nan 8.290 nan 0.000 0.557 105 Y N 1.723 122.019 120.300 -0.006 0.000 2.724 105 Y HA 0.500 5.052 4.550 0.004 0.000 0.332 105 Y C 0.611 176.519 175.900 0.014 0.000 1.276 105 Y CA -2.258 55.867 58.100 0.043 0.000 1.597 105 Y CB -1.089 37.398 38.460 0.044 0.000 1.584 105 Y HN 0.213 nan 8.280 nan 0.000 0.478 106 W N 2.463 123.662 121.300 -0.168 0.000 2.790 106 W HA -0.083 4.581 4.660 0.006 0.000 0.314 106 W C 0.169 176.517 176.519 -0.284 0.000 0.964 106 W CA 0.230 57.376 57.345 -0.331 0.000 1.207 106 W CB -0.538 28.660 29.460 -0.436 0.000 1.120 106 W HN 0.410 nan 8.180 nan 0.000 0.541 107 Y N -0.607 119.673 120.300 -0.034 0.000 2.634 107 Y HA 0.681 5.233 4.550 0.003 0.000 0.340 107 Y C -0.965 174.797 175.900 -0.230 0.000 1.058 107 Y CA -3.818 54.206 58.100 -0.127 0.000 1.081 107 Y CB 0.185 38.655 38.460 0.018 0.000 1.295 107 Y HN 0.205 nan 8.280 nan 0.000 0.487 108 F N 2.343 122.578 119.950 0.475 0.000 2.462 108 F HA 0.213 4.741 4.527 0.002 0.000 0.354 108 F C 1.203 177.212 175.800 0.348 0.000 1.192 108 F CA -0.186 57.984 58.000 0.284 0.000 1.173 108 F CB 0.260 39.315 39.000 0.091 0.000 1.402 108 F HN 0.739 nan 8.300 nan 0.000 0.595 109 D N 2.235 122.900 120.400 0.441 0.000 2.157 109 D HA -0.144 4.498 4.640 0.003 0.000 0.197 109 D C 0.059 176.471 176.300 0.186 0.000 0.995 109 D CA 1.555 55.711 54.000 0.259 0.000 0.860 109 D CB 0.275 41.298 40.800 0.372 0.000 1.016 109 D HN 0.090 nan 8.370 nan 0.000 0.452 110 V N 0.774 120.753 119.914 0.109 0.000 2.407 110 V HA 0.323 4.444 4.120 0.003 0.000 0.291 110 V C -0.459 175.702 176.094 0.113 0.000 1.018 110 V CA -0.954 61.400 62.300 0.090 0.000 0.842 110 V CB 1.079 32.822 31.823 -0.134 0.000 0.996 110 V HN 0.227 nan 8.190 nan 0.000 0.426 111 W N 2.565 123.805 121.300 -0.100 0.000 1.870 111 W HA 0.754 5.417 4.660 0.005 0.000 0.428 111 W C 0.886 177.356 176.519 -0.081 0.000 1.853 111 W CA -0.017 57.261 57.345 -0.110 0.000 2.054 111 W CB 0.388 29.710 29.460 -0.231 0.000 1.431 111 W HN 0.718 nan 8.180 nan 0.000 0.739 112 G N -1.508 107.443 108.800 0.252 0.000 2.672 112 G HA2 0.515 4.477 3.960 0.003 0.000 0.292 112 G HA3 0.515 4.477 3.960 0.003 0.000 0.292 112 G C 0.112 175.199 174.900 0.313 0.000 1.375 112 G CA -0.260 44.955 45.100 0.192 0.000 0.890 112 G HN 0.638 nan 8.290 nan 0.000 0.476 113 A N -0.575 122.381 122.820 0.226 0.000 1.917 113 A HA 0.422 4.744 4.320 0.003 0.000 0.219 113 A C 1.788 179.581 177.584 0.348 0.000 1.182 113 A CA 2.307 54.492 52.037 0.246 0.000 0.633 113 A CB -1.064 18.015 19.000 0.132 0.000 0.819 113 A HN 2.813 nan 8.150 nan 0.000 0.448 114 G N -2.020 106.947 108.800 0.277 0.000 2.767 114 G HA2 0.135 4.097 3.960 0.003 0.000 0.686 114 G HA3 0.135 4.097 3.960 0.003 0.000 0.686 114 G C -0.218 174.712 174.900 0.050 0.000 1.213 114 G CA -0.261 44.920 45.100 0.136 0.000 0.803 114 G HN 1.286 nan 8.290 nan 0.000 0.603 115 T N 0.237 114.840 114.554 0.082 0.000 2.907 115 T HA 0.712 5.063 4.350 0.003 0.000 0.284 115 T C 0.492 175.201 174.700 0.015 0.000 1.004 115 T CA -0.151 61.977 62.100 0.046 0.000 1.063 115 T CB 1.874 70.779 68.868 0.062 0.000 0.992 115 T HN 0.798 nan 8.240 nan 0.000 0.483 116 T N 2.015 116.560 114.554 -0.015 0.000 2.882 116 T HA 0.507 4.859 4.350 0.003 0.000 0.287 116 T C -0.316 174.354 174.700 -0.049 0.000 0.992 116 T CA -0.557 61.532 62.100 -0.017 0.000 1.076 116 T CB 0.920 69.767 68.868 -0.035 0.000 0.961 116 T HN 0.504 nan 8.240 nan 0.000 0.490 117 V N 4.100 123.987 119.914 -0.046 0.000 2.380 117 V HA 0.332 4.454 4.120 0.003 0.000 0.286 117 V C 0.101 176.180 176.094 -0.024 0.000 1.015 117 V CA -0.827 61.413 62.300 -0.099 0.000 0.834 117 V CB 1.564 33.218 31.823 -0.283 0.000 1.009 117 V HN 1.016 nan 8.190 nan 0.000 0.428 118 T N 4.119 118.663 114.554 -0.016 0.000 2.837 118 T HA 0.558 4.910 4.350 0.003 0.000 0.285 118 T C -0.181 174.549 174.700 0.050 0.000 0.984 118 T CA -0.449 61.667 62.100 0.026 0.000 1.049 118 T CB 1.841 70.708 68.868 -0.002 0.000 0.947 118 T HN 0.272 nan 8.240 nan 0.000 0.472 119 V N 3.048 123.006 119.914 0.073 0.000 2.304 119 V HA 0.649 4.770 4.120 0.003 0.000 0.278 119 V C -0.006 176.144 176.094 0.092 0.000 1.018 119 V CA -0.275 62.063 62.300 0.064 0.000 0.814 119 V CB 0.921 32.768 31.823 0.039 0.000 1.021 119 V HN 0.996 nan 8.190 nan 0.000 0.440 120 S N 2.871 118.640 115.700 0.116 0.000 2.705 120 S HA 0.570 5.042 4.470 0.003 0.000 0.280 120 S C 0.761 175.386 174.600 0.041 0.000 1.174 120 S CA 0.081 58.343 58.200 0.102 0.000 0.823 120 S CB 2.416 65.739 63.200 0.204 0.000 1.162 120 S HN 0.442 nan 8.310 nan 0.000 0.487 121 S N 0.702 116.385 115.700 -0.028 0.000 2.502 121 S HA 0.433 4.905 4.470 0.003 0.000 0.228 121 S C 0.909 175.430 174.600 -0.131 0.000 1.061 121 S CA 0.325 58.489 58.200 -0.059 0.000 0.935 121 S CB -0.236 62.923 63.200 -0.068 0.000 0.809 121 S HN 1.029 nan 8.310 nan 0.000 0.510 122 A N 2.713 125.384 122.820 -0.248 0.000 2.577 122 A HA 0.145 4.466 4.320 0.003 0.000 0.233 122 A C 0.320 177.677 177.584 -0.377 0.000 1.076 122 A CA 0.452 52.201 52.037 -0.480 0.000 0.767 122 A CB 0.135 18.537 19.000 -0.997 0.000 1.017 122 A HN 0.173 nan 8.150 nan 0.000 0.511 123 K N 1.271 121.468 120.400 -0.337 0.000 2.143 123 K HA 0.337 4.659 4.320 0.003 0.000 0.272 123 K C 0.455 177.052 176.600 -0.005 0.000 1.001 123 K CA -0.224 55.984 56.287 -0.131 0.000 0.915 123 K CB 0.929 33.375 32.500 -0.090 0.000 1.047 123 K HN 0.764 nan 8.250 nan 0.000 0.458 124 T N 1.452 116.102 114.554 0.161 0.000 2.791 124 T HA 0.090 4.442 4.350 0.003 0.000 0.323 124 T C -0.008 174.783 174.700 0.151 0.000 1.082 124 T CA 0.400 62.661 62.100 0.268 0.000 1.084 124 T CB 0.246 69.226 68.868 0.186 0.000 0.992 124 T HN 0.509 nan 8.240 nan 0.000 0.547 125 T N 3.264 117.897 114.554 0.133 0.000 3.933 125 T HA 0.295 4.646 4.350 0.003 0.000 0.379 125 T C -2.853 171.781 174.700 -0.110 0.000 1.232 125 T CA -0.814 61.308 62.100 0.037 0.000 1.122 125 T CB 1.789 70.710 68.868 0.089 0.000 1.239 125 T HN 0.347 nan 8.240 nan 0.000 0.475 126 P HA 0.324 nan 4.420 nan 0.000 0.270 126 P C -2.799 174.460 177.300 -0.069 0.000 1.223 126 P CA -1.177 61.778 63.100 -0.242 0.000 0.785 126 P CB 0.009 31.632 31.700 -0.128 0.000 0.923 127 P HA 0.248 nan 4.420 nan 0.000 0.287 127 P C -0.757 176.507 177.300 -0.059 0.000 1.279 127 P CA -0.667 62.460 63.100 0.045 0.000 0.867 127 P CB 1.218 32.923 31.700 0.008 0.000 1.127 128 S N 0.176 115.806 115.700 -0.116 0.000 2.437 128 S HA 0.412 4.884 4.470 0.003 0.000 0.305 128 S C -0.234 174.051 174.600 -0.526 0.000 1.109 128 S CA -0.530 57.495 58.200 -0.291 0.000 1.099 128 S CB 0.438 63.459 63.200 -0.298 0.000 1.004 128 S HN 0.166 nan 8.310 nan 0.000 0.475 129 V N 5.243 124.905 119.914 -0.419 0.000 2.370 129 V HA 0.452 4.573 4.120 0.003 0.000 0.283 129 V C -1.329 174.627 176.094 -0.229 0.000 1.023 129 V CA -0.728 61.369 62.300 -0.338 0.000 0.857 129 V CB 0.313 32.035 31.823 -0.169 0.000 0.985 129 V HN 0.731 nan 8.190 nan 0.000 0.443 130 Y N 5.911 126.225 120.300 0.023 0.000 2.364 130 Y HA 0.536 5.088 4.550 0.003 0.000 0.340 130 Y C -2.249 173.675 175.900 0.041 0.000 0.975 130 Y CA -3.775 54.344 58.100 0.033 0.000 1.089 130 Y CB 1.670 40.153 38.460 0.038 0.000 1.192 130 Y HN 0.422 nan 8.280 nan 0.000 0.454 131 P HA 0.187 nan 4.420 nan 0.000 0.276 131 P C -0.650 176.733 177.300 0.138 0.000 1.243 131 P CA -0.040 63.154 63.100 0.156 0.000 0.768 131 P CB 1.261 33.048 31.700 0.145 0.000 0.856 132 L N 3.169 124.466 121.223 0.123 0.000 2.407 132 L HA 0.425 4.767 4.340 0.003 0.000 0.261 132 L C 0.887 177.765 176.870 0.013 0.000 1.108 132 L CA -0.609 54.278 54.840 0.078 0.000 0.995 132 L CB 0.384 42.493 42.059 0.083 0.000 1.349 132 L HN 0.367 nan 8.230 nan 0.000 0.423 133 A N 3.328 126.164 122.820 0.026 0.000 2.316 133 A HA 0.723 5.045 4.320 0.003 0.000 0.284 133 A C -2.253 175.338 177.584 0.011 0.000 1.115 133 A CA -1.280 50.754 52.037 -0.005 0.000 0.812 133 A CB 0.090 19.175 19.000 0.142 0.000 1.064 133 A HN 0.329 nan 8.150 nan 0.000 0.489 134 P HA 0.246 nan 4.420 nan 0.000 0.267 134 P C 0.779 178.127 177.300 0.081 0.000 1.200 134 P CA 0.352 63.471 63.100 0.033 0.000 0.772 134 P CB 0.502 32.233 31.700 0.052 0.000 0.855 135 G N 0.675 109.507 108.800 0.055 0.000 2.661 135 G HA2 -0.005 3.957 3.960 0.003 0.000 0.272 135 G HA3 -0.005 3.957 3.960 0.003 0.000 0.272 135 G C 1.052 175.992 174.900 0.066 0.000 1.296 135 G CA -0.259 44.873 45.100 0.053 0.000 0.998 135 G HN 0.424 nan 8.290 nan 0.000 0.553 136 S N -0.012 115.719 115.700 0.051 0.000 2.428 136 S HA 0.007 4.478 4.470 0.003 0.000 0.230 136 S C 2.111 176.736 174.600 0.041 0.000 1.014 136 S CA 0.914 59.142 58.200 0.047 0.000 0.957 136 S CB -0.021 63.199 63.200 0.033 0.000 0.784 136 S HN 0.849 nan 8.310 nan 0.000 0.499 137 A N 1.183 124.024 122.820 0.036 0.000 2.503 137 A HA 0.646 4.968 4.320 0.003 0.000 0.263 137 A C 0.692 178.297 177.584 0.036 0.000 1.360 137 A CA -0.266 51.789 52.037 0.030 0.000 0.969 137 A CB -0.659 18.355 19.000 0.022 0.000 1.000 137 A HN 0.357 nan 8.150 nan 0.000 0.530 138 A N 0.667 123.518 122.820 0.051 0.000 2.496 138 A HA 0.460 4.781 4.320 0.003 0.000 0.278 138 A C 1.003 178.619 177.584 0.053 0.000 1.137 138 A CA 0.411 52.486 52.037 0.063 0.000 0.805 138 A CB -0.454 18.610 19.000 0.108 0.000 1.077 138 A HN 1.358 nan 8.150 nan 0.000 0.513 139 A N 3.775 126.618 122.820 0.040 0.000 3.046 139 A HA 0.469 4.791 4.320 0.003 0.000 0.259 139 A C 1.153 178.760 177.584 0.038 0.000 1.843 139 A CA 0.309 52.365 52.037 0.031 0.000 1.451 139 A CB -1.174 17.839 19.000 0.021 0.000 1.025 139 A HN 1.977 nan 8.150 nan 0.000 0.625 140 A N 1.032 123.883 122.820 0.052 0.000 2.625 140 A HA 0.382 4.704 4.320 0.003 0.000 0.289 140 A C 1.095 178.704 177.584 0.043 0.000 1.411 140 A CA 0.786 52.862 52.037 0.064 0.000 1.035 140 A CB -1.030 18.012 19.000 0.070 0.000 0.992 140 A HN 1.442 nan 8.150 nan 0.000 0.580 141 A N 2.113 124.954 122.820 0.036 0.000 2.450 141 A HA 0.633 4.955 4.320 0.003 0.000 0.281 141 A C 1.844 179.442 177.584 0.023 0.000 1.372 141 A CA 0.286 52.337 52.037 0.022 0.000 0.886 141 A CB -0.433 18.575 19.000 0.013 0.000 1.462 141 A HN 1.611 nan 8.150 nan 0.000 0.514 142 S N -0.591 115.116 115.700 0.013 0.000 2.378 142 S HA -0.139 4.333 4.470 0.003 0.000 0.229 142 S C 0.819 175.426 174.600 0.011 0.000 1.052 142 S CA 1.551 59.757 58.200 0.010 0.000 1.084 142 S CB -0.508 62.693 63.200 0.002 0.000 0.950 142 S HN 0.519 nan 8.310 nan 0.000 0.440 143 M N 1.248 120.849 119.600 0.002 0.000 2.508 143 M HA 0.622 5.104 4.480 0.003 0.000 0.327 143 M C -0.824 175.471 176.300 -0.008 0.000 1.160 143 M CA -0.898 54.396 55.300 -0.011 0.000 0.980 143 M CB 1.647 34.226 32.600 -0.035 0.000 1.693 143 M HN 0.157 nan 8.290 nan 0.000 0.452 144 V N 2.712 122.617 119.914 -0.016 0.000 2.444 144 V HA 0.507 4.629 4.120 0.003 0.000 0.294 144 V C -0.606 175.398 176.094 -0.151 0.000 1.022 144 V CA -0.157 62.126 62.300 -0.030 0.000 0.850 144 V CB 1.933 33.811 31.823 0.092 0.000 0.992 144 V HN 0.929 nan 8.190 nan 0.000 0.426 145 T N 8.729 123.184 114.554 -0.165 0.000 2.744 145 T HA 0.553 4.904 4.350 0.003 0.000 0.291 145 T C 0.042 174.566 174.700 -0.294 0.000 0.957 145 T CA -0.018 61.950 62.100 -0.219 0.000 1.002 145 T CB 0.592 69.373 68.868 -0.145 0.000 0.919 145 T HN 0.516 nan 8.240 nan 0.000 0.468 146 L N 1.888 122.874 121.223 -0.394 0.000 2.558 146 L HA 0.975 5.317 4.340 0.003 0.000 0.260 146 L C 0.749 177.485 176.870 -0.224 0.000 1.130 146 L CA -1.124 53.468 54.840 -0.413 0.000 1.049 146 L CB 1.175 42.855 42.059 -0.631 0.000 1.758 146 L HN 0.827 nan 8.230 nan 0.000 0.555 147 G N -0.608 108.171 108.800 -0.035 0.000 2.337 147 G HA2 0.303 4.265 3.960 0.003 0.000 0.310 147 G HA3 0.303 4.265 3.960 0.003 0.000 0.310 147 G C -1.537 173.588 174.900 0.374 0.000 1.534 147 G CA -0.400 44.882 45.100 0.303 0.000 0.982 147 G HN 0.926 nan 8.290 nan 0.000 0.672 148 c N -0.018 118.819 118.600 0.394 0.000 2.712 148 c HA 0.882 5.454 4.570 0.003 0.000 0.308 148 c C -0.355 173.810 174.090 0.126 0.000 1.201 148 c CA -1.287 55.151 56.329 0.182 0.000 1.554 148 c CB 1.017 43.549 42.510 0.038 0.000 2.117 148 c HN 1.384 nan 8.230 nan 0.000 0.480 149 L N 3.438 124.723 121.223 0.102 0.000 2.264 149 L HA 0.698 5.040 4.340 0.003 0.000 0.289 149 L C -0.387 176.467 176.870 -0.027 0.000 1.044 149 L CA -0.313 54.574 54.840 0.078 0.000 0.807 149 L CB 1.206 43.347 42.059 0.138 0.000 1.192 149 L HN 0.722 nan 8.230 nan 0.000 0.425 150 V N 6.549 126.457 119.914 -0.011 0.000 2.313 150 V HA 0.491 4.613 4.120 0.003 0.000 0.278 150 V C -0.008 176.139 176.094 0.088 0.000 1.017 150 V CA -0.597 61.669 62.300 -0.056 0.000 0.823 150 V CB 0.722 32.482 31.823 -0.105 0.000 1.010 150 V HN 0.878 nan 8.190 nan 0.000 0.443 151 K N 2.726 123.154 120.400 0.047 0.000 2.444 151 K HA 0.815 5.137 4.320 0.003 0.000 0.252 151 K C 0.354 177.067 176.600 0.188 0.000 0.993 151 K CA -0.253 56.138 56.287 0.172 0.000 0.847 151 K CB 2.193 34.761 32.500 0.114 0.000 1.340 151 K HN 0.924 nan 8.250 nan 0.000 0.446 152 G N 1.426 110.338 108.800 0.187 0.000 2.324 152 G HA2 -0.249 3.713 3.960 0.003 0.000 0.292 152 G HA3 -0.249 3.713 3.960 0.003 0.000 0.292 152 G C -0.844 174.184 174.900 0.213 0.000 1.079 152 G CA 0.919 46.101 45.100 0.136 0.000 1.026 152 G HN 0.831 nan 8.290 nan 0.000 0.506 153 Y N -2.209 118.196 120.300 0.175 0.000 2.634 153 Y HA 0.884 5.435 4.550 0.003 0.000 0.340 153 Y C -0.710 175.448 175.900 0.431 0.000 1.058 153 Y CA -2.896 55.342 58.100 0.229 0.000 1.081 153 Y CB 1.567 40.194 38.460 0.279 0.000 1.295 153 Y HN 0.587 nan 8.280 nan 0.000 0.487 154 F N 2.697 122.843 119.950 0.328 0.000 2.669 154 F HA 0.617 5.145 4.527 0.002 0.000 0.315 154 F C -3.097 172.950 175.800 0.412 0.000 1.109 154 F CA -1.612 56.544 58.000 0.260 0.000 1.028 154 F CB 2.349 41.343 39.000 -0.009 0.000 1.287 154 F HN 0.463 nan 8.300 nan 0.000 0.452 155 P HA 0.283 nan 4.420 nan 0.000 0.328 155 P C -1.077 176.163 177.300 -0.100 0.000 1.288 155 P CA -0.290 62.381 63.100 -0.716 0.000 0.786 155 P CB 1.261 32.482 31.700 -0.799 0.000 1.388 156 E N 0.367 120.462 120.200 -0.175 0.000 2.404 156 E HA 0.242 4.594 4.350 0.003 0.000 0.261 156 E C -1.752 174.731 176.600 -0.195 0.000 1.074 156 E CA -0.593 55.689 56.400 -0.198 0.000 0.917 156 E CB -0.188 29.318 29.700 -0.324 0.000 0.965 156 E HN 0.435 nan 8.360 nan 0.000 0.433 157 P HA 0.405 nan 4.420 nan 0.000 0.297 157 P C -1.230 175.865 177.300 -0.342 0.000 1.272 157 P CA -0.639 62.335 63.100 -0.210 0.000 1.052 157 P CB 1.600 33.200 31.700 -0.167 0.000 1.498 158 V N -3.288 116.433 119.914 -0.323 0.000 2.864 158 V HA 0.884 5.005 4.120 0.003 0.000 0.314 158 V C -0.253 175.701 176.094 -0.232 0.000 1.073 158 V CA -0.738 61.333 62.300 -0.381 0.000 0.956 158 V CB 1.191 32.675 31.823 -0.566 0.000 1.023 158 V HN 0.778 nan 8.190 nan 0.000 0.435 159 T N 0.172 114.608 114.554 -0.196 0.000 2.791 159 T HA 0.752 5.104 4.350 0.003 0.000 0.288 159 T C -0.679 173.926 174.700 -0.158 0.000 0.999 159 T CA -0.588 61.425 62.100 -0.143 0.000 0.952 159 T CB 1.084 69.886 68.868 -0.111 0.000 0.938 159 T HN 0.843 nan 8.240 nan 0.000 0.444 160 V N 4.482 124.308 119.914 -0.147 0.000 2.384 160 V HA 0.761 4.883 4.120 0.003 0.000 0.287 160 V C 0.653 176.633 176.094 -0.190 0.000 1.020 160 V CA -0.588 61.586 62.300 -0.210 0.000 0.850 160 V CB 1.199 32.900 31.823 -0.203 0.000 0.987 160 V HN 1.228 nan 8.190 nan 0.000 0.436 161 T N 0.461 114.851 114.554 -0.274 0.000 2.887 161 T HA 0.748 5.100 4.350 0.003 0.000 0.292 161 T C -1.434 173.057 174.700 -0.349 0.000 1.087 161 T CA -0.766 61.248 62.100 -0.143 0.000 1.009 161 T CB 1.922 70.755 68.868 -0.058 0.000 1.203 161 T HN 0.425 nan 8.240 nan 0.000 0.518 162 W N 0.739 122.035 121.300 -0.007 0.000 2.656 162 W HA 0.560 5.221 4.660 0.003 0.000 0.327 162 W C 0.329 176.852 176.519 0.005 0.000 1.041 162 W CA -0.586 56.758 57.345 -0.001 0.000 1.229 162 W CB 0.871 30.328 29.460 -0.005 0.000 1.397 162 W HN 0.807 nan 8.180 nan 0.000 0.479 163 N N 1.687 120.528 118.700 0.235 0.000 2.678 163 N HA -0.267 4.475 4.740 0.003 0.000 0.249 163 N C 0.141 175.707 175.510 0.093 0.000 1.119 163 N CA 1.882 55.023 53.050 0.151 0.000 0.718 163 N CB -1.465 37.119 38.487 0.161 0.000 1.060 163 N HN 0.589 nan 8.380 nan 0.000 0.552 164 S N -3.745 111.992 115.700 0.062 0.000 3.576 164 S HA -0.102 4.370 4.470 0.003 0.000 0.294 164 S C 1.282 175.907 174.600 0.043 0.000 1.224 164 S CA 1.466 59.684 58.200 0.031 0.000 0.866 164 S CB -1.599 61.616 63.200 0.024 0.000 1.017 164 S HN 1.500 nan 8.310 nan 0.000 0.597 165 G N 0.437 109.282 108.800 0.075 0.000 2.284 165 G HA2 -0.348 3.613 3.960 0.003 0.000 0.230 165 G HA3 -0.348 3.613 3.960 0.003 0.000 0.230 165 G C 1.056 176.002 174.900 0.078 0.000 1.021 165 G CA 0.934 46.079 45.100 0.075 0.000 0.619 165 G HN 1.816 nan 8.290 nan 0.000 0.510 166 S N -0.641 115.102 115.700 0.071 0.000 2.488 166 S HA 0.153 4.625 4.470 0.003 0.000 0.246 166 S C 1.027 175.667 174.600 0.067 0.000 0.992 166 S CA 1.668 59.904 58.200 0.060 0.000 0.963 166 S CB 0.107 63.342 63.200 0.058 0.000 0.754 166 S HN 1.419 nan 8.310 nan 0.000 0.519 167 L N 0.605 121.887 121.223 0.097 0.000 2.433 167 L HA 0.796 5.137 4.340 0.003 0.000 0.256 167 L C 0.408 177.329 176.870 0.085 0.000 1.063 167 L CA -0.549 54.338 54.840 0.079 0.000 0.922 167 L CB 0.438 42.553 42.059 0.095 0.000 1.238 167 L HN 0.089 nan 8.230 nan 0.000 0.466 168 A N 3.415 126.266 122.820 0.052 0.000 2.197 168 A HA 0.701 5.023 4.320 0.003 0.000 0.210 168 A C 1.015 178.610 177.584 0.018 0.000 1.180 168 A CA 0.527 52.595 52.037 0.052 0.000 0.846 168 A CB 0.103 19.130 19.000 0.043 0.000 0.884 168 A HN 0.702 nan 8.150 nan 0.000 0.487 169 A N -0.324 122.492 122.820 -0.006 0.000 2.309 169 A HA 0.514 4.836 4.320 0.003 0.000 0.290 169 A C 1.163 178.712 177.584 -0.059 0.000 1.206 169 A CA 0.289 52.313 52.037 -0.021 0.000 0.850 169 A CB -0.594 18.395 19.000 -0.020 0.000 1.118 169 A HN 1.825 nan 8.150 nan 0.000 0.523 170 G N 1.434 110.201 108.800 -0.055 0.000 2.131 170 G HA2 -0.086 3.876 3.960 0.003 0.000 0.201 170 G HA3 -0.086 3.876 3.960 0.003 0.000 0.201 170 G C -0.067 174.740 174.900 -0.156 0.000 1.000 170 G CA -0.038 44.992 45.100 -0.116 0.000 0.680 170 G HN 1.235 nan 8.290 nan 0.000 0.514 171 V N 0.858 120.753 119.914 -0.032 0.000 2.532 171 V HA 0.802 4.924 4.120 0.003 0.000 0.295 171 V C 0.107 176.376 176.094 0.290 0.000 1.041 171 V CA -0.715 61.601 62.300 0.027 0.000 0.926 171 V CB 1.710 33.595 31.823 0.103 0.000 0.992 171 V HN 0.374 nan 8.190 nan 0.000 0.457 172 H N 0.981 120.020 119.070 -0.052 0.000 2.806 172 H HA 0.709 5.267 4.556 0.003 0.000 0.367 172 H C -0.615 174.657 175.328 -0.094 0.000 1.136 172 H CA -0.696 55.250 56.048 -0.170 0.000 1.178 172 H CB 2.206 31.764 29.762 -0.341 0.000 1.718 172 H HN 0.608 nan 8.280 nan 0.000 0.540 173 T N 3.689 118.143 114.554 -0.167 0.000 3.176 173 T HA 0.264 4.615 4.350 0.003 0.000 0.337 173 T C -0.531 174.092 174.700 -0.127 0.000 0.957 173 T CA -0.650 61.434 62.100 -0.027 0.000 1.092 173 T CB -0.211 68.663 68.868 0.010 0.000 1.018 173 T HN 0.226 nan 8.240 nan 0.000 0.473 174 F N 2.908 122.890 119.950 0.054 0.000 2.496 174 F HA 0.345 4.873 4.527 0.003 0.000 0.344 174 F C -1.639 174.172 175.800 0.019 0.000 1.155 174 F CA -1.836 56.183 58.000 0.032 0.000 1.302 174 F CB -0.074 38.961 39.000 0.058 0.000 1.159 174 F HN 0.263 nan 8.300 nan 0.000 0.595 175 P HA 0.156 nan 4.420 nan 0.000 0.268 175 P C -0.964 176.402 177.300 0.109 0.000 1.205 175 P CA -0.273 62.880 63.100 0.088 0.000 0.771 175 P CB 0.572 32.309 31.700 0.062 0.000 0.858 176 A N 2.906 125.756 122.820 0.049 0.000 2.462 176 A HA 0.414 4.736 4.320 0.003 0.000 0.243 176 A C 0.195 177.828 177.584 0.083 0.000 1.076 176 A CA -0.194 51.879 52.037 0.060 0.000 0.773 176 A CB -0.246 18.720 19.000 -0.056 0.000 1.010 176 A HN 0.465 nan 8.150 nan 0.000 0.493 177 V N 1.407 121.412 119.914 0.153 0.000 2.483 177 V HA 0.717 4.839 4.120 0.003 0.000 0.295 177 V C -0.302 175.948 176.094 0.260 0.000 1.035 177 V CA -1.040 61.362 62.300 0.170 0.000 0.896 177 V CB 1.122 33.012 31.823 0.112 0.000 0.986 177 V HN 0.855 nan 8.190 nan 0.000 0.447 178 L N 3.637 125.014 121.223 0.256 0.000 2.334 178 L HA 0.697 5.038 4.340 0.003 0.000 0.277 178 L C -0.278 176.604 176.870 0.020 0.000 1.075 178 L CA 0.360 55.268 54.840 0.114 0.000 0.804 178 L CB 1.172 43.259 42.059 0.047 0.000 1.174 178 L HN 1.070 nan 8.230 nan 0.000 0.438 179 Q N 4.727 124.498 119.800 -0.048 0.000 2.429 179 Q HA 0.468 4.810 4.340 0.003 0.000 0.247 179 Q C -0.658 175.302 176.000 -0.067 0.000 0.915 179 Q CA 0.043 55.825 55.803 -0.036 0.000 0.971 179 Q CB 1.407 30.145 28.738 -0.000 0.000 1.468 179 Q HN 1.228 nan 8.270 nan 0.000 0.439 180 A N 2.905 125.680 122.820 -0.075 0.000 2.734 180 A HA -0.030 4.292 4.320 0.003 0.000 0.296 180 A C 0.855 178.350 177.584 -0.149 0.000 1.474 180 A CA 1.413 53.395 52.037 -0.091 0.000 0.735 180 A CB -2.275 16.689 19.000 -0.061 0.000 1.062 180 A HN 2.355 nan 8.150 nan 0.000 0.463 181 A N -2.487 120.211 122.820 -0.204 0.000 2.799 181 A HA -0.112 4.209 4.320 0.003 0.000 0.287 181 A C 0.238 177.615 177.584 -0.345 0.000 1.484 181 A CA 1.804 53.627 52.037 -0.357 0.000 0.813 181 A CB -1.936 16.813 19.000 -0.417 0.000 1.009 181 A HN 1.850 nan 8.150 nan 0.000 0.545 182 L N -1.659 119.430 121.223 -0.223 0.000 2.455 182 L HA 0.517 4.859 4.340 0.003 0.000 0.264 182 L C -0.259 176.489 176.870 -0.204 0.000 0.968 182 L CA -0.805 53.946 54.840 -0.149 0.000 0.827 182 L CB 1.947 43.963 42.059 -0.072 0.000 1.317 182 L HN 0.357 nan 8.230 nan 0.000 0.407 183 Y N 0.780 120.910 120.300 -0.284 0.000 2.335 183 Y HA 0.492 5.043 4.550 0.002 0.000 0.323 183 Y C 0.321 176.031 175.900 -0.316 0.000 1.224 183 Y CA -0.326 57.480 58.100 -0.490 0.000 1.241 183 Y CB 2.131 39.933 38.460 -1.097 0.000 1.235 183 Y HN 0.390 nan 8.280 nan 0.000 0.492 184 T N 4.369 119.029 114.554 0.176 0.000 3.237 184 T HA 0.474 4.826 4.350 0.003 0.000 0.319 184 T C -1.628 173.213 174.700 0.235 0.000 1.037 184 T CA -0.711 61.536 62.100 0.245 0.000 1.048 184 T CB 0.779 69.737 68.868 0.151 0.000 1.081 184 T HN 0.443 nan 8.240 nan 0.000 0.455 185 L N 0.517 121.897 121.223 0.262 0.000 2.415 185 L HA 1.034 5.376 4.340 0.003 0.000 0.256 185 L C -0.408 176.560 176.870 0.163 0.000 1.010 185 L CA -1.064 53.895 54.840 0.198 0.000 0.826 185 L CB 1.677 43.856 42.059 0.200 0.000 1.405 185 L HN 0.564 nan 8.230 nan 0.000 0.410 186 S N -0.248 115.569 115.700 0.195 0.000 2.566 186 S HA 0.863 5.335 4.470 0.003 0.000 0.298 186 S C -0.500 174.348 174.600 0.413 0.000 1.083 186 S CA -0.640 57.690 58.200 0.217 0.000 0.978 186 S CB 1.597 64.857 63.200 0.100 0.000 1.073 186 S HN 0.919 nan 8.310 nan 0.000 0.491 187 S N 0.995 116.916 115.700 0.369 0.000 2.519 187 S HA 0.675 5.146 4.470 0.003 0.000 0.309 187 S C -0.571 174.344 174.600 0.525 0.000 1.100 187 S CA -0.519 57.952 58.200 0.451 0.000 1.059 187 S CB 1.198 64.622 63.200 0.372 0.000 1.008 187 S HN 0.875 nan 8.310 nan 0.000 0.478 188 S N 3.278 119.234 115.700 0.426 0.000 2.565 188 S HA 0.783 5.254 4.470 0.003 0.000 0.290 188 S C -1.029 173.506 174.600 -0.110 0.000 1.150 188 S CA -0.521 57.788 58.200 0.181 0.000 1.058 188 S CB 1.394 64.702 63.200 0.180 0.000 1.032 188 S HN 0.893 nan 8.310 nan 0.000 0.510 189 V N 4.867 124.525 119.914 -0.428 0.000 2.614 189 V HA 0.427 4.548 4.120 0.003 0.000 0.281 189 V C -0.777 174.987 176.094 -0.550 0.000 1.031 189 V CA -0.263 61.606 62.300 -0.718 0.000 0.899 189 V CB 1.571 32.371 31.823 -1.704 0.000 1.037 189 V HN 1.022 nan 8.190 nan 0.000 0.456 190 T N 6.595 120.921 114.554 -0.380 0.000 2.771 190 T HA 0.664 5.015 4.350 0.003 0.000 0.291 190 T C -0.143 174.422 174.700 -0.225 0.000 0.954 190 T CA -0.067 61.866 62.100 -0.278 0.000 1.045 190 T CB 1.263 70.001 68.868 -0.217 0.000 0.917 190 T HN 1.131 nan 8.240 nan 0.000 0.484 191 V N 1.284 121.090 119.914 -0.180 0.000 3.130 191 V HA 0.767 4.888 4.120 0.003 0.000 0.310 191 V C -3.161 172.912 176.094 -0.034 0.000 1.158 191 V CA -3.497 58.742 62.300 -0.102 0.000 1.029 191 V CB 1.797 33.568 31.823 -0.087 0.000 1.057 191 V HN 0.433 nan 8.190 nan 0.000 0.436 192 P HA 0.217 nan 4.420 nan 0.000 0.271 192 P C 1.042 178.383 177.300 0.068 0.000 1.226 192 P CA 0.486 63.599 63.100 0.021 0.000 0.765 192 P CB 1.054 32.764 31.700 0.016 0.000 0.835 193 S N 2.453 118.198 115.700 0.075 0.000 2.372 193 S HA -0.251 4.221 4.470 0.003 0.000 0.227 193 S C 1.790 176.448 174.600 0.097 0.000 1.044 193 S CA 1.968 60.242 58.200 0.123 0.000 1.050 193 S CB -1.673 61.581 63.200 0.091 0.000 0.901 193 S HN 0.540 nan 8.310 nan 0.000 0.447 194 S N 0.871 116.602 115.700 0.051 0.000 2.537 194 S HA 0.042 4.513 4.470 0.003 0.000 0.240 194 S C 1.696 176.313 174.600 0.029 0.000 0.981 194 S CA 0.906 59.121 58.200 0.024 0.000 0.948 194 S CB -0.430 62.778 63.200 0.014 0.000 0.759 194 S HN 0.585 nan 8.310 nan 0.000 0.531 195 S N -0.775 114.964 115.700 0.064 0.000 2.497 195 S HA 0.144 4.616 4.470 0.003 0.000 0.221 195 S C 1.027 175.709 174.600 0.138 0.000 1.037 195 S CA -0.018 58.228 58.200 0.076 0.000 0.920 195 S CB -0.287 62.954 63.200 0.068 0.000 0.800 195 S HN 0.787 nan 8.310 nan 0.000 0.505 196 W N 2.875 124.165 121.300 -0.017 0.000 2.577 196 W HA 0.277 4.939 4.660 0.003 0.000 0.316 196 W C -1.746 174.774 176.519 0.002 0.000 1.112 196 W CA 1.099 58.437 57.345 -0.012 0.000 1.400 196 W CB -1.411 28.035 29.460 -0.023 0.000 1.220 196 W HN 0.094 nan 8.180 nan 0.000 0.469 197 P HA -0.336 nan 4.420 nan 0.000 0.222 197 P C 1.915 178.900 177.300 -0.524 0.000 1.157 197 P CA 3.726 66.123 63.100 -1.172 0.000 0.905 197 P CB -0.567 30.651 31.700 -0.804 0.000 0.792 198 S N -1.973 113.555 115.700 -0.287 0.000 2.399 198 S HA -0.123 4.349 4.470 0.003 0.000 0.231 198 S C 1.004 175.555 174.600 -0.082 0.000 1.022 198 S CA 0.901 59.015 58.200 -0.143 0.000 0.983 198 S CB -0.663 62.488 63.200 -0.082 0.000 0.803 198 S HN 0.252 nan 8.310 nan 0.000 0.480 199 E N -0.064 120.109 120.200 -0.045 0.000 2.672 199 E HA 0.478 4.830 4.350 0.003 0.000 0.235 199 E C -1.003 175.640 176.600 0.073 0.000 0.906 199 E CA -0.737 55.679 56.400 0.027 0.000 0.973 199 E CB 0.757 30.499 29.700 0.069 0.000 1.478 199 E HN -0.083 nan 8.360 nan 0.000 0.430 200 T N 0.994 115.621 114.554 0.122 0.000 2.809 200 T HA 0.320 4.672 4.350 0.003 0.000 0.296 200 T C -1.089 173.747 174.700 0.227 0.000 1.015 200 T CA -0.427 61.774 62.100 0.167 0.000 0.954 200 T CB 0.631 69.568 68.868 0.115 0.000 0.950 200 T HN 0.064 nan 8.240 nan 0.000 0.450 201 V N 5.382 125.493 119.914 0.328 0.000 2.304 201 V HA 0.368 4.490 4.120 0.003 0.000 0.269 201 V C 0.458 176.756 176.094 0.340 0.000 1.036 201 V CA -0.483 62.005 62.300 0.313 0.000 0.840 201 V CB 0.942 32.894 31.823 0.215 0.000 1.036 201 V HN 0.865 nan 8.190 nan 0.000 0.466 202 T N 4.171 118.915 114.554 0.315 0.000 2.823 202 T HA 0.374 4.726 4.350 0.003 0.000 0.279 202 T C -0.204 174.571 174.700 0.125 0.000 0.998 202 T CA -0.323 61.899 62.100 0.203 0.000 0.994 202 T CB 1.206 70.139 68.868 0.108 0.000 0.960 202 T HN 0.861 nan 8.240 nan 0.000 0.448 203 c N 4.502 122.988 118.600 -0.190 0.000 2.298 203 c HA 0.738 5.310 4.570 0.003 0.000 0.323 203 c C -0.560 173.249 174.090 -0.468 0.000 1.284 203 c CA -1.148 54.692 56.329 -0.815 0.000 1.577 203 c CB -1.153 40.593 42.510 -1.274 0.000 2.249 203 c HN 0.898 nan 8.230 nan 0.000 0.497 204 N N 4.072 122.508 118.700 -0.440 0.000 2.476 204 N HA 0.571 5.313 4.740 0.003 0.000 0.257 204 N C -0.835 174.519 175.510 -0.261 0.000 0.970 204 N CA -0.552 52.342 53.050 -0.260 0.000 0.938 204 N CB 1.619 40.009 38.487 -0.161 0.000 1.144 204 N HN 0.559 nan 8.380 nan 0.000 0.500 205 V N 0.444 120.226 119.914 -0.220 0.000 2.612 205 V HA 0.909 5.030 4.120 0.003 0.000 0.301 205 V C 0.091 176.096 176.094 -0.148 0.000 1.046 205 V CA -0.870 61.308 62.300 -0.204 0.000 0.946 205 V CB 1.304 33.001 31.823 -0.210 0.000 1.003 205 V HN 0.855 nan 8.190 nan 0.000 0.459 206 A N 2.182 124.916 122.820 -0.144 0.000 2.449 206 A HA 0.742 5.063 4.320 0.003 0.000 0.302 206 A C -1.101 176.429 177.584 -0.091 0.000 1.048 206 A CA -0.453 51.528 52.037 -0.093 0.000 0.708 206 A CB 1.502 20.453 19.000 -0.082 0.000 1.274 206 A HN 0.907 nan 8.150 nan 0.000 0.410 207 H N 3.653 122.644 119.070 -0.131 0.000 2.761 207 H HA 0.341 4.899 4.556 0.003 0.000 0.263 207 H C -2.500 172.797 175.328 -0.053 0.000 1.292 207 H CA -1.874 54.104 56.048 -0.117 0.000 1.540 207 H CB 1.595 31.284 29.762 -0.122 0.000 1.569 207 H HN 0.310 nan 8.280 nan 0.000 0.510 208 P HA -0.221 nan 4.420 nan 0.000 0.214 208 P C 1.426 178.811 177.300 0.142 0.000 1.169 208 P CA 2.565 65.697 63.100 0.054 0.000 0.908 208 P CB 0.215 31.903 31.700 -0.021 0.000 0.791 209 A N -0.446 122.496 122.820 0.202 0.000 1.859 209 A HA -0.285 4.037 4.320 0.003 0.000 0.218 209 A C 2.531 180.253 177.584 0.230 0.000 1.209 209 A CA 2.880 55.063 52.037 0.244 0.000 0.639 209 A CB -1.851 17.353 19.000 0.339 0.000 0.835 209 A HN 0.282 nan 8.150 nan 0.000 0.450 210 S N -0.858 115.002 115.700 0.267 0.000 2.500 210 S HA -0.059 4.412 4.470 0.003 0.000 0.239 210 S C 0.981 175.588 174.600 0.011 0.000 0.989 210 S CA 1.511 59.669 58.200 -0.069 0.000 0.951 210 S CB -0.689 62.192 63.200 -0.531 0.000 0.759 210 S HN 1.520 nan 8.310 nan 0.000 0.523 211 S N 0.611 116.360 115.700 0.082 0.000 3.641 211 S HA -0.157 4.315 4.470 0.003 0.000 0.346 211 S C 0.053 174.665 174.600 0.020 0.000 1.074 211 S CA 0.988 59.215 58.200 0.045 0.000 1.026 211 S CB -2.273 60.944 63.200 0.028 0.000 0.908 211 S HN 1.138 nan 8.310 nan 0.000 0.479 212 T N -1.041 113.527 114.554 0.024 0.000 2.924 212 T HA 0.784 5.136 4.350 0.003 0.000 0.291 212 T C -0.969 173.729 174.700 -0.004 0.000 1.045 212 T CA -0.862 61.237 62.100 -0.002 0.000 1.015 212 T CB 1.990 70.841 68.868 -0.028 0.000 1.103 212 T HN 0.389 nan 8.240 nan 0.000 0.496 213 K N 0.948 121.335 120.400 -0.022 0.000 2.535 213 K HA 0.651 4.972 4.320 0.003 0.000 0.251 213 K C -1.357 175.218 176.600 -0.043 0.000 0.942 213 K CA -0.975 55.290 56.287 -0.036 0.000 0.798 213 K CB 2.585 35.067 32.500 -0.030 0.000 1.267 213 K HN 0.789 nan 8.250 nan 0.000 0.434 214 V N -1.633 118.244 119.914 -0.062 0.000 2.888 214 V HA 0.569 4.691 4.120 0.003 0.000 0.309 214 V C -1.483 174.563 176.094 -0.079 0.000 1.114 214 V CA -0.830 61.434 62.300 -0.059 0.000 0.940 214 V CB 2.360 34.147 31.823 -0.060 0.000 1.021 214 V HN 0.683 nan 8.190 nan 0.000 0.426 215 D N 2.772 123.138 120.400 -0.057 0.000 2.453 215 D HA 0.380 5.022 4.640 0.003 0.000 0.238 215 D C -0.833 175.446 176.300 -0.035 0.000 1.088 215 D CA -0.381 53.582 54.000 -0.062 0.000 0.854 215 D CB 2.312 43.091 40.800 -0.035 0.000 1.076 215 D HN 0.611 nan 8.370 nan 0.000 0.533 216 K N 1.978 122.344 120.400 -0.055 0.000 2.248 216 K HA 0.146 4.468 4.320 0.003 0.000 0.281 216 K C -0.345 176.278 176.600 0.039 0.000 1.054 216 K CA -0.574 55.711 56.287 -0.003 0.000 0.903 216 K CB 0.789 33.284 32.500 -0.008 0.000 1.077 216 K HN 0.075 nan 8.250 nan 0.000 0.474 217 K N 6.285 126.732 120.400 0.079 0.000 2.273 217 K HA 0.183 4.505 4.320 0.003 0.000 0.287 217 K C -0.295 176.411 176.600 0.176 0.000 1.089 217 K CA -0.503 55.861 56.287 0.128 0.000 0.909 217 K CB 0.340 32.906 32.500 0.110 0.000 1.123 217 K HN 0.564 nan 8.250 nan 0.000 0.473 218 I N 6.818 127.529 120.570 0.235 0.000 2.576 218 I HA -0.023 4.149 4.170 0.003 0.000 0.288 218 I C 0.369 176.722 176.117 0.392 0.000 1.126 218 I CA 0.056 61.511 61.300 0.259 0.000 1.362 218 I CB -0.328 37.784 38.000 0.187 0.000 1.419 218 I HN 0.337 nan 8.210 nan 0.000 0.533 219 V N 6.827 126.934 119.914 0.322 0.000 2.667 219 V HA 0.663 4.785 4.120 0.003 0.000 0.308 219 V C -2.245 174.075 176.094 0.377 0.000 1.048 219 V CA -2.054 60.443 62.300 0.328 0.000 0.928 219 V CB 1.420 33.347 31.823 0.174 0.000 1.004 219 V HN 0.558 nan 8.190 nan 0.000 0.444 220 P HA 0.071 nan 4.420 nan 0.000 0.265 220 P C -0.415 176.995 177.300 0.184 0.000 1.187 220 P CA -0.042 63.236 63.100 0.297 0.000 0.766 220 P CB 0.483 32.180 31.700 -0.004 0.000 0.820 221 R N 1.624 122.235 120.500 0.185 0.000 2.449 221 R HA 0.298 4.640 4.340 0.003 0.000 0.296 221 R C 0.848 177.193 176.300 0.075 0.000 1.047 221 R CA -0.060 56.107 56.100 0.112 0.000 1.018 221 R CB 0.498 30.858 30.300 0.099 0.000 0.962 221 R HN 0.610 nan 8.270 nan 0.000 0.428 222 A N 0.000 122.852 122.820 0.053 0.000 2.254 222 A HA 0.000 4.322 4.320 0.003 0.000 0.244 222 A CA 0.000 52.057 52.037 0.033 0.000 0.836 222 A CB 0.000 19.016 19.000 0.026 0.000 0.831 222 A HN 0.000 nan 8.150 nan 0.000 0.486