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 2b3p_1_A DATA FIRST_RESID 2 DATA SEQUENCE SKGEELFTGV VPILVELDGD VNGHKFSVRG EGEGDATNGK LTLKFICTTG DATA SEQUENCE KLPVPWPTLV TTLXXXVQCF SRYPDHMKRH DFFKSAMPEG YVQERTISFK DATA SEQUENCE DDGTYKTRAE VKFEGDTLVN RIELKGIDFK EDGNILGHKL EYNFNSHNVY DATA SEQUENCE ITADKQKNGI KANFKIRHNV EDGSVQLADH YQQNTPIGDG PVLLPDNHYL DATA SEQUENCE STQSVLSKDP NEKRDHMVLL EFVTAAGITH G 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.567 174.600 -0.055 0.000 1.055 2 S CA 0.000 58.161 58.200 -0.065 0.000 1.107 2 S CB 0.000 63.133 63.200 -0.111 0.000 0.593 3 K N 0.281 120.638 120.400 -0.072 0.000 2.447 3 K HA 0.401 4.722 4.320 0.001 0.000 0.281 3 K C 1.429 178.007 176.600 -0.037 0.000 1.031 3 K CA 1.302 57.554 56.287 -0.057 0.000 1.019 3 K CB -0.492 31.963 32.500 -0.074 0.000 0.918 3 K HN 1.683 nan 8.250 nan 0.000 0.476 4 G N 3.281 112.081 108.800 0.001 0.000 2.234 4 G HA2 -0.366 3.595 3.960 0.001 0.000 0.260 4 G HA3 -0.366 3.595 3.960 0.001 0.000 0.260 4 G C 0.780 175.784 174.900 0.172 0.000 0.987 4 G CA 0.606 45.750 45.100 0.073 0.000 0.625 4 G HN 0.818 nan 8.290 nan 0.000 0.532 5 E N 0.492 120.751 120.200 0.099 0.000 2.153 5 E HA -0.122 4.228 4.350 0.001 0.000 0.194 5 E C 2.061 178.763 176.600 0.170 0.000 0.988 5 E CA 1.569 58.053 56.400 0.141 0.000 0.811 5 E CB -0.112 29.615 29.700 0.045 0.000 0.746 5 E HN 0.551 nan 8.360 nan 0.000 0.466 6 E N 0.315 120.562 120.200 0.077 0.000 2.265 6 E HA -0.137 4.214 4.350 0.001 0.000 0.196 6 E C 1.802 178.394 176.600 -0.013 0.000 0.996 6 E CA 0.690 57.108 56.400 0.030 0.000 0.832 6 E CB -0.051 29.642 29.700 -0.012 0.000 0.756 6 E HN 0.365 nan 8.360 nan 0.000 0.491 7 L N -0.956 120.238 121.223 -0.048 0.000 2.376 7 L HA -0.012 4.329 4.340 0.001 0.000 0.219 7 L C 0.832 177.478 176.870 -0.372 0.000 1.133 7 L CA 0.465 55.116 54.840 -0.315 0.000 0.816 7 L CB -0.024 41.717 42.059 -0.531 0.000 0.933 7 L HN 0.119 nan 8.230 nan 0.000 0.449 8 F N -0.804 119.175 119.950 0.047 0.000 2.639 8 F HA 0.076 4.604 4.527 0.001 0.000 0.302 8 F C 1.521 177.387 175.800 0.110 0.000 1.097 8 F CA -0.612 57.454 58.000 0.111 0.000 1.294 8 F CB -0.152 38.881 39.000 0.056 0.000 1.027 8 F HN -0.074 nan 8.300 nan 0.000 0.550 9 T N -1.117 113.536 114.554 0.165 0.000 2.940 9 T HA 0.480 4.830 4.350 0.001 0.000 0.309 9 T C 0.997 175.770 174.700 0.122 0.000 1.056 9 T CA 0.108 62.284 62.100 0.127 0.000 1.137 9 T CB 0.959 69.867 68.868 0.067 0.000 0.976 9 T HN 0.620 nan 8.240 nan 0.000 0.547 10 G N 1.670 110.542 108.800 0.121 0.000 2.569 10 G HA2 -0.166 3.795 3.960 0.001 0.000 0.259 10 G HA3 -0.166 3.795 3.960 0.001 0.000 0.259 10 G C -0.351 174.633 174.900 0.140 0.000 1.263 10 G CA -0.348 44.815 45.100 0.105 0.000 0.928 10 G HN 1.400 nan 8.290 nan 0.000 0.572 11 V N 0.334 120.312 119.914 0.106 0.000 2.407 11 V HA 0.539 4.660 4.120 0.001 0.000 0.278 11 V C 0.606 176.775 176.094 0.124 0.000 1.037 11 V CA -0.467 61.897 62.300 0.107 0.000 0.900 11 V CB 1.291 33.145 31.823 0.052 0.000 0.983 11 V HN 0.828 nan 8.190 nan 0.000 0.459 12 V N 7.540 127.567 119.914 0.189 0.000 2.417 12 V HA 0.400 4.521 4.120 0.001 0.000 0.291 12 V C -2.370 173.803 176.094 0.132 0.000 1.024 12 V CA -2.113 60.319 62.300 0.221 0.000 0.861 12 V CB 2.020 34.096 31.823 0.422 0.000 0.985 12 V HN 0.727 nan 8.190 nan 0.000 0.436 13 P HA 0.357 nan 4.420 nan 0.000 0.271 13 P C -0.794 176.519 177.300 0.022 0.000 1.218 13 P CA 0.101 63.215 63.100 0.024 0.000 0.780 13 P CB 0.590 32.305 31.700 0.025 0.000 0.901 14 I N 2.570 123.114 120.570 -0.043 0.000 2.545 14 I HA 0.455 4.625 4.170 0.001 0.000 0.292 14 I C -0.728 175.360 176.117 -0.049 0.000 1.040 14 I CA -0.981 60.295 61.300 -0.039 0.000 1.068 14 I CB 1.975 39.908 38.000 -0.112 0.000 1.251 14 I HN 0.137 nan 8.210 nan 0.000 0.424 15 L N 7.482 128.695 121.223 -0.017 0.000 2.385 15 L HA 0.726 5.067 4.340 0.001 0.000 0.273 15 L C -1.320 175.571 176.870 0.035 0.000 0.990 15 L CA -0.440 54.396 54.840 -0.006 0.000 0.821 15 L CB 1.924 43.983 42.059 -0.000 0.000 1.279 15 L HN 0.327 nan 8.230 nan 0.000 0.412 16 V N 4.198 124.157 119.914 0.074 0.000 2.588 16 V HA 0.613 4.734 4.120 0.001 0.000 0.304 16 V C -0.702 175.489 176.094 0.161 0.000 1.042 16 V CA -0.610 61.784 62.300 0.157 0.000 0.877 16 V CB 1.885 33.911 31.823 0.339 0.000 0.996 16 V HN 0.779 nan 8.190 nan 0.000 0.425 17 E N 4.134 124.407 120.200 0.122 0.000 2.263 17 E HA 0.615 4.966 4.350 0.001 0.000 0.268 17 E C -1.446 175.200 176.600 0.076 0.000 0.884 17 E CA -0.610 55.850 56.400 0.101 0.000 0.766 17 E CB 3.192 32.928 29.700 0.060 0.000 1.196 17 E HN 0.570 nan 8.360 nan 0.000 0.416 18 L N 2.549 123.814 121.223 0.071 0.000 2.408 18 L HA 0.541 4.882 4.340 0.001 0.000 0.268 18 L C -1.613 175.215 176.870 -0.071 0.000 0.986 18 L CA -0.655 54.190 54.840 0.009 0.000 0.820 18 L CB 1.670 43.750 42.059 0.034 0.000 1.303 18 L HN 0.400 nan 8.230 nan 0.000 0.411 19 D N 3.471 123.780 120.400 -0.152 0.000 2.375 19 D HA 0.727 5.368 4.640 0.001 0.000 0.247 19 D C -0.398 175.641 176.300 -0.434 0.000 1.061 19 D CA -0.016 53.829 54.000 -0.258 0.000 0.834 19 D CB 2.304 43.009 40.800 -0.158 0.000 1.247 19 D HN 0.780 nan 8.370 nan 0.000 0.489 20 G N 0.365 108.662 108.800 -0.839 0.000 2.694 20 G HA2 0.517 4.478 3.960 0.001 0.000 0.290 20 G HA3 0.517 4.478 3.960 0.001 0.000 0.290 20 G C -1.660 172.777 174.900 -0.772 0.000 1.386 20 G CA -0.509 44.007 45.100 -0.973 0.000 0.872 20 G HN 0.305 nan 8.290 nan 0.000 0.475 21 D N -0.067 120.128 120.400 -0.341 0.000 2.613 21 D HA 0.372 5.012 4.640 0.001 0.000 0.230 21 D C -1.335 175.019 176.300 0.091 0.000 1.365 21 D CA -0.188 53.776 54.000 -0.060 0.000 0.976 21 D CB 1.942 42.715 40.800 -0.045 0.000 1.415 21 D HN 0.195 nan 8.370 nan 0.000 0.589 22 V N 4.453 124.504 119.914 0.229 0.000 2.378 22 V HA 0.297 4.417 4.120 0.001 0.000 0.288 22 V C 0.371 176.642 176.094 0.295 0.000 1.016 22 V CA -0.752 61.675 62.300 0.213 0.000 0.840 22 V CB 1.109 32.967 31.823 0.058 0.000 0.994 22 V HN 0.678 nan 8.190 nan 0.000 0.431 23 N N 4.141 123.019 118.700 0.297 0.000 2.721 23 N HA -0.221 4.520 4.740 0.001 0.000 0.249 23 N C 1.138 176.805 175.510 0.261 0.000 1.072 23 N CA 1.763 54.991 53.050 0.296 0.000 0.710 23 N CB -0.985 37.697 38.487 0.325 0.000 0.993 23 N HN 1.422 nan 8.380 nan 0.000 0.547 24 G N -2.319 106.580 108.800 0.165 0.000 2.195 24 G HA2 -0.330 3.631 3.960 0.001 0.000 0.246 24 G HA3 -0.330 3.631 3.960 0.001 0.000 0.246 24 G C -0.294 174.581 174.900 -0.043 0.000 0.984 24 G CA 0.285 45.398 45.100 0.021 0.000 0.633 24 G HN 0.665 nan 8.290 nan 0.000 0.525 25 H N 1.540 120.651 119.070 0.069 0.000 2.846 25 H HA 0.547 5.104 4.556 0.001 0.000 0.278 25 H C 0.550 175.969 175.328 0.152 0.000 1.117 25 H CA 0.041 56.142 56.048 0.089 0.000 1.406 25 H CB 0.697 30.502 29.762 0.071 0.000 1.445 25 H HN 0.259 nan 8.280 nan 0.000 0.469 26 K N 3.725 124.225 120.400 0.168 0.000 2.174 26 K HA 0.407 4.728 4.320 0.001 0.000 0.275 26 K C -0.687 176.026 176.600 0.188 0.000 1.015 26 K CA -0.447 55.890 56.287 0.083 0.000 0.933 26 K CB 0.884 33.387 32.500 0.005 0.000 1.025 26 K HN 0.536 nan 8.250 nan 0.000 0.463 27 F N -2.259 117.674 119.950 -0.028 0.000 2.713 27 F HA 0.565 5.093 4.527 0.001 0.000 0.311 27 F C -1.167 174.609 175.800 -0.039 0.000 1.141 27 F CA -0.964 57.012 58.000 -0.040 0.000 0.939 27 F CB 1.414 40.366 39.000 -0.080 0.000 1.325 27 F HN 0.241 nan 8.300 nan 0.000 0.453 28 S N 0.823 116.612 115.700 0.148 0.000 2.549 28 S HA 0.837 5.307 4.470 0.001 0.000 0.280 28 S C -1.550 173.175 174.600 0.208 0.000 1.109 28 S CA -0.747 57.492 58.200 0.066 0.000 0.905 28 S CB 2.198 65.417 63.200 0.032 0.000 1.081 28 S HN 0.654 nan 8.310 nan 0.000 0.477 29 V N 2.436 122.467 119.914 0.196 0.000 2.709 29 V HA 0.629 4.750 4.120 0.001 0.000 0.308 29 V C -0.336 175.916 176.094 0.264 0.000 1.062 29 V CA -0.746 61.727 62.300 0.288 0.000 0.901 29 V CB 1.985 34.010 31.823 0.336 0.000 1.003 29 V HN 0.806 nan 8.190 nan 0.000 0.425 30 R N 2.189 122.866 120.500 0.294 0.000 2.561 30 R HA 0.765 5.105 4.340 0.001 0.000 0.297 30 R C -0.466 175.985 176.300 0.253 0.000 0.969 30 R CA -0.318 55.917 56.100 0.226 0.000 0.879 30 R CB 2.085 32.466 30.300 0.135 0.000 1.178 30 R HN 0.934 nan 8.270 nan 0.000 0.445 31 G N 2.371 111.285 108.800 0.189 0.000 2.563 31 G HA2 0.510 4.470 3.960 0.001 0.000 0.302 31 G HA3 0.510 4.470 3.960 0.001 0.000 0.302 31 G C -1.404 173.382 174.900 -0.191 0.000 1.301 31 G CA -0.462 44.562 45.100 -0.127 0.000 0.965 31 G HN 0.581 nan 8.290 nan 0.000 0.480 32 E N -0.520 119.496 120.200 -0.306 0.000 2.356 32 E HA 0.699 5.050 4.350 0.001 0.000 0.275 32 E C -0.069 176.373 176.600 -0.263 0.000 0.904 32 E CA -0.766 55.508 56.400 -0.209 0.000 0.757 32 E CB 2.743 32.367 29.700 -0.127 0.000 1.232 32 E HN 0.938 nan 8.360 nan 0.000 0.442 33 G N 1.273 109.950 108.800 -0.205 0.000 2.393 33 G HA2 0.372 4.333 3.960 0.001 0.000 0.264 33 G HA3 0.372 4.333 3.960 0.001 0.000 0.264 33 G C -1.677 173.117 174.900 -0.177 0.000 1.221 33 G CA -0.624 44.351 45.100 -0.209 0.000 0.912 33 G HN 0.578 nan 8.290 nan 0.000 0.483 34 E N -1.408 118.664 120.200 -0.212 0.000 2.412 34 E HA 0.622 4.973 4.350 0.001 0.000 0.279 34 E C -0.587 175.806 176.600 -0.346 0.000 0.984 34 E CA -0.973 55.302 56.400 -0.208 0.000 0.788 34 E CB 1.949 31.581 29.700 -0.114 0.000 1.277 34 E HN 1.206 nan 8.360 nan 0.000 0.455 35 G N 0.392 108.937 108.800 -0.425 0.000 2.542 35 G HA2 0.448 4.409 3.960 0.001 0.000 0.311 35 G HA3 0.448 4.409 3.960 0.001 0.000 0.311 35 G C -1.577 173.298 174.900 -0.041 0.000 1.298 35 G CA -0.529 44.188 45.100 -0.638 0.000 0.973 35 G HN 0.462 nan 8.290 nan 0.000 0.487 36 D N 1.516 121.956 120.400 0.065 0.000 2.434 36 D HA 0.449 5.090 4.640 0.001 0.000 0.275 36 D C 1.269 177.737 176.300 0.281 0.000 1.172 36 D CA -0.111 54.007 54.000 0.195 0.000 0.916 36 D CB 1.127 41.995 40.800 0.113 0.000 1.041 36 D HN 0.350 nan 8.370 nan 0.000 0.501 37 A N 2.197 125.280 122.820 0.439 0.000 1.940 37 A HA -0.158 4.163 4.320 0.001 0.000 0.219 37 A C 2.011 179.718 177.584 0.204 0.000 1.176 37 A CA 1.739 53.974 52.037 0.330 0.000 0.631 37 A CB -0.482 18.655 19.000 0.228 0.000 0.814 37 A HN 0.521 nan 8.150 nan 0.000 0.446 38 T N 0.606 115.275 114.554 0.192 0.000 2.803 38 T HA -0.107 4.244 4.350 0.001 0.000 0.269 38 T C 1.408 176.183 174.700 0.124 0.000 1.052 38 T CA 1.551 63.734 62.100 0.139 0.000 1.136 38 T CB -0.276 68.666 68.868 0.123 0.000 0.864 38 T HN 0.515 nan 8.240 nan 0.000 0.467 39 N N -0.051 118.737 118.700 0.147 0.000 2.236 39 N HA 0.183 4.924 4.740 0.001 0.000 0.196 39 N C 1.225 176.856 175.510 0.201 0.000 1.114 39 N CA 0.511 53.650 53.050 0.148 0.000 0.859 39 N CB 0.689 39.271 38.487 0.158 0.000 0.982 39 N HN 0.480 nan 8.380 nan 0.000 0.493 40 G N 1.763 110.682 108.800 0.198 0.000 2.249 40 G HA2 -0.309 3.652 3.960 0.001 0.000 0.273 40 G HA3 -0.309 3.652 3.960 0.001 0.000 0.273 40 G C 0.066 175.124 174.900 0.264 0.000 1.036 40 G CA 0.599 45.826 45.100 0.212 0.000 0.824 40 G HN 0.403 nan 8.290 nan 0.000 0.504 41 K N -0.343 120.170 120.400 0.187 0.000 2.221 41 K HA 0.785 5.105 4.320 0.001 0.000 0.258 41 K C -0.239 176.249 176.600 -0.188 0.000 0.944 41 K CA -1.004 55.253 56.287 -0.050 0.000 0.823 41 K CB 0.868 33.401 32.500 0.056 0.000 1.113 41 K HN 0.160 nan 8.250 nan 0.000 0.431 42 L N 2.645 123.669 121.223 -0.332 0.000 2.401 42 L HA 0.487 4.828 4.340 0.001 0.000 0.266 42 L C -0.779 175.902 176.870 -0.315 0.000 0.991 42 L CA -0.883 53.758 54.840 -0.332 0.000 0.818 42 L CB 2.446 44.334 42.059 -0.284 0.000 1.321 42 L HN 0.816 nan 8.230 nan 0.000 0.413 43 T N 1.015 115.402 114.554 -0.279 0.000 2.937 43 T HA 0.811 5.162 4.350 0.001 0.000 0.297 43 T C -0.818 173.734 174.700 -0.246 0.000 0.991 43 T CA -0.627 61.333 62.100 -0.233 0.000 0.990 43 T CB 1.284 70.037 68.868 -0.191 0.000 0.991 43 T HN 0.367 nan 8.240 nan 0.000 0.440 44 L N 1.608 122.675 121.223 -0.261 0.000 2.465 44 L HA 0.689 5.030 4.340 0.001 0.000 0.257 44 L C -0.744 175.851 176.870 -0.458 0.000 0.988 44 L CA -1.069 53.520 54.840 -0.418 0.000 0.827 44 L CB 2.910 44.614 42.059 -0.590 0.000 1.397 44 L HN 0.658 nan 8.230 nan 0.000 0.410 45 K N 1.481 121.549 120.400 -0.554 0.000 2.426 45 K HA 0.654 4.974 4.320 0.001 0.000 0.254 45 K C -1.859 174.428 176.600 -0.522 0.000 0.936 45 K CA -0.398 55.661 56.287 -0.380 0.000 0.801 45 K CB 1.289 33.672 32.500 -0.195 0.000 1.139 45 K HN 0.307 nan 8.250 nan 0.000 0.424 46 F N 4.904 124.798 119.950 -0.092 0.000 2.508 46 F HA 0.528 5.056 4.527 0.001 0.000 0.325 46 F C 0.191 175.990 175.800 -0.000 0.000 1.090 46 F CA -0.955 57.028 58.000 -0.029 0.000 0.945 46 F CB 1.483 40.470 39.000 -0.023 0.000 1.156 46 F HN 0.353 nan 8.300 nan 0.000 0.463 47 I N -0.274 120.518 120.570 0.370 0.000 2.647 47 I HA 0.553 4.723 4.170 0.001 0.000 0.295 47 I C -1.205 175.202 176.117 0.484 0.000 1.078 47 I CA -0.839 60.688 61.300 0.378 0.000 1.048 47 I CB 1.741 39.862 38.000 0.203 0.000 1.239 47 I HN 0.609 nan 8.210 nan 0.000 0.421 48 C N 4.869 124.472 119.300 0.506 0.000 2.349 48 C HA 0.383 4.843 4.460 0.001 0.000 0.348 48 C C 1.810 176.931 174.990 0.220 0.000 1.223 48 C CA 0.414 59.630 59.018 0.330 0.000 1.746 48 C CB -0.246 27.618 27.740 0.208 0.000 2.360 48 C HN 0.989 nan 8.230 nan 0.000 0.533 49 T N 0.792 115.457 114.554 0.184 0.000 3.148 49 T HA -0.024 4.326 4.350 0.001 0.000 0.253 49 T C 1.052 175.812 174.700 0.101 0.000 1.134 49 T CA 1.079 63.255 62.100 0.128 0.000 1.051 49 T CB -0.420 68.513 68.868 0.108 0.000 0.959 49 T HN 0.859 nan 8.240 nan 0.000 0.525 50 T N -2.539 112.083 114.554 0.113 0.000 3.085 50 T HA 0.643 4.994 4.350 0.001 0.000 0.264 50 T C 1.232 175.978 174.700 0.077 0.000 1.019 50 T CA 0.075 62.230 62.100 0.091 0.000 0.910 50 T CB 0.308 69.242 68.868 0.110 0.000 1.059 50 T HN 0.804 nan 8.240 nan 0.000 0.542 51 G N 1.240 110.088 108.800 0.078 0.000 2.541 51 G HA2 0.293 4.254 3.960 0.001 0.000 0.208 51 G HA3 0.293 4.254 3.960 0.001 0.000 0.208 51 G C -0.223 174.706 174.900 0.049 0.000 1.191 51 G CA -0.263 44.872 45.100 0.059 0.000 1.217 51 G HN 0.784 nan 8.290 nan 0.000 0.566 52 K N -0.297 120.110 120.400 0.013 0.000 2.234 52 K HA 0.778 5.099 4.320 0.001 0.000 0.282 52 K C 0.080 176.612 176.600 -0.113 0.000 1.039 52 K CA 0.007 56.276 56.287 -0.031 0.000 0.928 52 K CB 1.220 33.690 32.500 -0.049 0.000 1.039 52 K HN 1.569 nan 8.250 nan 0.000 0.470 53 L N 5.132 126.224 121.223 -0.219 0.000 2.410 53 L HA 0.238 4.579 4.340 0.001 0.000 0.273 53 L C -1.010 175.615 176.870 -0.407 0.000 1.144 53 L CA -1.549 52.992 54.840 -0.498 0.000 0.863 53 L CB 1.427 42.970 42.059 -0.860 0.000 1.140 53 L HN 0.668 nan 8.230 nan 0.000 0.463 54 P HA -0.030 nan 4.420 nan 0.000 0.237 54 P C -0.264 176.791 177.300 -0.408 0.000 1.178 54 P CA 0.624 63.510 63.100 -0.356 0.000 0.766 54 P CB 0.060 31.556 31.700 -0.340 0.000 0.876 55 V N -5.364 114.188 119.914 -0.603 0.000 3.102 55 V HA 0.691 4.812 4.120 0.001 0.000 0.312 55 V C -3.218 172.488 176.094 -0.646 0.000 1.135 55 V CA -3.375 58.509 62.300 -0.694 0.000 1.022 55 V CB 1.376 32.832 31.823 -0.611 0.000 1.056 55 V HN -0.350 nan 8.190 nan 0.000 0.436 56 P HA 0.211 nan 4.420 nan 0.000 0.271 56 P C -0.147 177.059 177.300 -0.158 0.000 1.216 56 P CA 0.218 63.131 63.100 -0.312 0.000 0.771 56 P CB 0.423 31.966 31.700 -0.261 0.000 0.864 57 W N 4.257 125.562 121.300 0.008 0.000 2.321 57 W HA -0.151 4.510 4.660 0.001 0.000 0.306 57 W C -0.668 175.883 176.519 0.052 0.000 1.217 57 W CA 1.482 58.855 57.345 0.045 0.000 1.257 57 W CB -2.343 27.229 29.460 0.187 0.000 1.145 57 W HN 0.563 nan 8.180 nan 0.000 0.509 58 P HA -0.206 nan 4.420 nan 0.000 0.218 58 P C 1.611 179.153 177.300 0.403 0.000 1.148 58 P CA 2.821 66.144 63.100 0.372 0.000 0.822 58 P CB -0.520 31.404 31.700 0.372 0.000 0.784 59 T N -3.801 110.845 114.554 0.153 0.000 3.051 59 T HA -0.031 4.319 4.350 0.001 0.000 0.269 59 T C 1.405 176.390 174.700 0.476 0.000 1.127 59 T CA 0.864 63.131 62.100 0.279 0.000 1.107 59 T CB -0.920 67.993 68.868 0.074 0.000 0.898 59 T HN 0.086 nan 8.240 nan 0.000 0.517 60 L N 0.174 121.572 121.223 0.291 0.000 2.616 60 L HA 0.276 4.617 4.340 0.001 0.000 0.229 60 L C 2.398 179.341 176.870 0.122 0.000 1.110 60 L CA -0.162 54.800 54.840 0.204 0.000 0.884 60 L CB -0.016 42.081 42.059 0.063 0.000 1.115 60 L HN 0.097 nan 8.230 nan 0.000 0.481 61 V N 0.669 120.648 119.914 0.109 0.000 2.282 61 V HA -0.326 3.794 4.120 0.001 0.000 0.249 61 V C 2.773 178.857 176.094 -0.017 0.000 1.057 61 V CA 2.804 65.039 62.300 -0.109 0.000 1.032 61 V CB -0.911 30.594 31.823 -0.529 0.000 0.645 61 V HN 0.680 nan 8.190 nan 0.000 0.447 62 T N -3.658 111.005 114.554 0.182 0.000 2.995 62 T HA -0.146 4.204 4.350 0.001 0.000 0.269 62 T C 1.698 176.536 174.700 0.230 0.000 1.091 62 T CA 1.707 63.949 62.100 0.236 0.000 1.128 62 T CB -0.423 68.701 68.868 0.427 0.000 0.891 62 T HN 0.460 nan 8.240 nan 0.000 0.492 63 T N 1.804 116.488 114.554 0.216 0.000 2.851 63 T HA 0.296 4.646 4.350 0.001 0.000 0.262 63 T C 0.981 175.741 174.700 0.100 0.000 1.043 63 T CA 0.276 62.478 62.100 0.169 0.000 1.140 63 T CB -0.317 68.642 68.868 0.151 0.000 0.872 63 T HN 0.299 nan 8.240 nan 0.000 0.446 69 Q N 0.489 120.226 119.800 -0.105 0.000 2.508 69 Q HA -0.112 4.229 4.340 0.001 0.000 0.214 69 Q C 2.022 177.712 176.000 -0.517 0.000 0.979 69 Q CA 1.764 57.275 55.803 -0.487 0.000 0.911 69 Q CB -0.102 27.971 28.738 -1.109 0.000 0.969 69 Q HN 1.132 nan 8.270 nan 0.000 0.504 70 C N -1.716 117.432 119.300 -0.253 0.000 2.491 70 C HA 0.051 4.512 4.460 0.001 0.000 0.277 70 C C 1.447 176.014 174.990 -0.706 0.000 1.455 70 C CA -0.431 58.371 59.018 -0.359 0.000 1.758 70 C CB -1.351 26.201 27.740 -0.313 0.000 1.745 70 C HN 0.231 nan 8.230 nan 0.000 0.558 71 F N 1.957 121.787 119.950 -0.200 0.000 2.660 71 F HA 0.243 4.771 4.527 0.001 0.000 0.302 71 F C 1.426 177.192 175.800 -0.058 0.000 1.103 71 F CA -0.095 57.833 58.000 -0.120 0.000 1.340 71 F CB -0.349 38.639 39.000 -0.020 0.000 1.048 71 F HN 0.039 nan 8.300 nan 0.000 0.551 72 S N 0.846 116.579 115.700 0.056 0.000 2.572 72 S HA 0.141 4.611 4.470 0.001 0.000 0.279 72 S C 0.495 175.181 174.600 0.145 0.000 1.341 72 S CA -0.594 57.658 58.200 0.088 0.000 1.043 72 S CB 0.699 63.949 63.200 0.082 0.000 0.887 72 S HN 0.276 nan 8.310 nan 0.000 0.516 73 R N 2.212 122.762 120.500 0.083 0.000 2.205 73 R HA 0.207 4.548 4.340 0.001 0.000 0.342 73 R C -1.533 174.782 176.300 0.024 0.000 1.058 73 R CA -0.240 55.912 56.100 0.086 0.000 0.904 73 R CB 0.037 30.373 30.300 0.061 0.000 1.089 73 R HN 0.563 nan 8.270 nan 0.000 0.471 74 Y N 5.483 125.759 120.300 -0.040 0.000 2.308 74 Y HA 0.298 4.848 4.550 0.001 0.000 0.329 74 Y C -1.714 174.119 175.900 -0.112 0.000 1.111 74 Y CA -2.176 55.873 58.100 -0.085 0.000 1.179 74 Y CB 1.170 39.580 38.460 -0.083 0.000 1.201 74 Y HN 0.582 nan 8.280 nan 0.000 0.483 75 P HA -0.019 nan 4.420 nan 0.000 0.270 75 P C 0.238 177.459 177.300 -0.132 0.000 1.223 75 P CA -0.021 62.991 63.100 -0.147 0.000 0.785 75 P CB 0.760 32.255 31.700 -0.341 0.000 0.923 76 D N 0.825 121.210 120.400 -0.024 0.000 2.158 76 D HA -0.261 4.380 4.640 0.001 0.000 0.197 76 D C 1.143 177.440 176.300 -0.005 0.000 0.995 76 D CA 2.135 56.150 54.000 0.025 0.000 0.846 76 D CB -1.373 39.489 40.800 0.103 0.000 0.941 76 D HN 0.679 nan 8.370 nan 0.000 0.456 77 H N -2.169 116.900 119.070 -0.001 0.000 2.543 77 H HA 0.377 4.934 4.556 0.001 0.000 0.269 77 H C 1.380 176.704 175.328 -0.006 0.000 1.005 77 H CA 0.153 56.142 56.048 -0.098 0.000 1.146 77 H CB -0.143 29.438 29.762 -0.303 0.000 1.353 77 H HN 0.152 nan 8.280 nan 0.000 0.595 78 M N -0.081 119.379 119.600 -0.235 0.000 2.289 78 M HA 0.167 4.648 4.480 0.001 0.000 0.335 78 M C 0.991 177.370 176.300 0.132 0.000 0.961 78 M CA -0.201 55.093 55.300 -0.011 0.000 1.018 78 M CB 0.757 33.246 32.600 -0.185 0.000 1.678 78 M HN -0.002 nan 8.290 nan 0.000 0.589 79 K N 1.567 121.980 120.400 0.021 0.000 2.059 79 K HA -0.201 4.120 4.320 0.001 0.000 0.212 79 K C 1.778 178.277 176.600 -0.168 0.000 1.050 79 K CA 1.881 58.130 56.287 -0.064 0.000 0.927 79 K CB -0.605 31.865 32.500 -0.049 0.000 0.714 79 K HN 0.545 nan 8.250 nan 0.000 0.447 80 R N 0.440 120.850 120.500 -0.151 0.000 2.241 80 R HA -0.087 4.254 4.340 0.001 0.000 0.224 80 R C 1.139 177.225 176.300 -0.356 0.000 1.101 80 R CA 1.406 57.352 56.100 -0.256 0.000 0.995 80 R CB -0.530 29.601 30.300 -0.281 0.000 0.870 80 R HN 0.328 nan 8.270 nan 0.000 0.463 81 H N 0.001 118.949 119.070 -0.204 0.000 2.539 81 H HA 0.103 4.660 4.556 0.001 0.000 0.267 81 H C -0.318 174.817 175.328 -0.322 0.000 0.982 81 H CA 0.287 56.211 56.048 -0.207 0.000 1.146 81 H CB 0.079 29.683 29.762 -0.263 0.000 1.382 81 H HN 0.198 nan 8.280 nan 0.000 0.577 82 D N 0.378 120.449 120.400 -0.549 0.000 2.483 82 D HA -0.081 4.560 4.640 0.001 0.000 0.220 82 D C 0.881 176.961 176.300 -0.367 0.000 1.173 82 D CA -0.326 53.168 54.000 -0.844 0.000 0.964 82 D CB -0.469 39.650 40.800 -1.135 0.000 1.046 82 D HN 0.233 nan 8.370 nan 0.000 0.517 83 F N 3.492 123.181 119.950 -0.435 0.000 2.134 83 F HA -0.153 4.375 4.527 0.001 0.000 0.299 83 F C 1.228 176.782 175.800 -0.411 0.000 1.097 83 F CA 1.291 59.022 58.000 -0.448 0.000 1.264 83 F CB -0.202 38.445 39.000 -0.587 0.000 1.001 83 F HN 0.208 nan 8.300 nan 0.000 0.479 84 F N 1.178 121.017 119.950 -0.185 0.000 2.065 84 F HA -0.208 4.320 4.527 0.001 0.000 0.298 84 F C 2.390 178.094 175.800 -0.159 0.000 1.112 84 F CA 1.947 59.811 58.000 -0.227 0.000 1.212 84 F CB -1.156 37.802 39.000 -0.071 0.000 0.975 84 F HN -0.114 nan 8.300 nan 0.000 0.476 85 K N -0.235 120.129 120.400 -0.060 0.000 2.167 85 K HA -0.031 4.290 4.320 0.001 0.000 0.203 85 K C 2.125 178.702 176.600 -0.038 0.000 1.052 85 K CA 1.186 57.446 56.287 -0.045 0.000 0.956 85 K CB -0.336 32.065 32.500 -0.166 0.000 0.735 85 K HN 0.089 nan 8.250 nan 0.000 0.451 86 S N 1.038 116.619 115.700 -0.198 0.000 2.442 86 S HA -0.109 4.362 4.470 0.001 0.000 0.236 86 S C 1.820 176.288 174.600 -0.220 0.000 1.007 86 S CA 1.115 59.190 58.200 -0.208 0.000 0.965 86 S CB -0.044 63.001 63.200 -0.258 0.000 0.773 86 S HN 0.396 nan 8.310 nan 0.000 0.504 87 A N 0.496 123.133 122.820 -0.306 0.000 2.251 87 A HA 0.314 4.634 4.320 0.001 0.000 0.209 87 A C 0.759 178.349 177.584 0.011 0.000 1.187 87 A CA 0.218 52.133 52.037 -0.204 0.000 0.823 87 A CB -0.084 18.724 19.000 -0.320 0.000 0.846 87 A HN 0.271 nan 8.150 nan 0.000 0.486 88 M N 0.165 119.817 119.600 0.087 0.000 2.291 88 M HA 0.235 4.716 4.480 0.001 0.000 0.324 88 M C -1.513 174.836 176.300 0.082 0.000 1.148 88 M CA -2.340 53.069 55.300 0.182 0.000 1.104 88 M CB 0.198 33.038 32.600 0.401 0.000 1.483 88 M HN -0.010 nan 8.290 nan 0.000 0.467 89 P HA 0.006 nan 4.420 nan 0.000 0.235 89 P C 0.570 177.956 177.300 0.144 0.000 1.177 89 P CA 0.933 64.124 63.100 0.150 0.000 0.785 89 P CB 0.232 31.918 31.700 -0.025 0.000 0.885 90 E N 0.378 120.622 120.200 0.074 0.000 2.130 90 E HA 0.017 4.368 4.350 0.001 0.000 0.196 90 E C 1.207 177.837 176.600 0.050 0.000 0.998 90 E CA 0.983 57.415 56.400 0.054 0.000 0.806 90 E CB -0.440 29.283 29.700 0.039 0.000 0.738 90 E HN 0.336 nan 8.360 nan 0.000 0.459 91 G N -0.100 108.734 108.800 0.057 0.000 2.610 91 G HA2 -0.176 3.785 3.960 0.001 0.000 0.304 91 G HA3 -0.176 3.785 3.960 0.001 0.000 0.304 91 G C -1.041 173.906 174.900 0.078 0.000 1.309 91 G CA -0.394 44.698 45.100 -0.013 0.000 0.906 91 G HN 0.259 nan 8.290 nan 0.000 0.521 92 Y N -3.338 117.021 120.300 0.097 0.000 2.625 92 Y HA 0.762 5.313 4.550 0.002 0.000 0.338 92 Y C -0.223 175.768 175.900 0.152 0.000 1.123 92 Y CA -1.563 56.628 58.100 0.152 0.000 1.046 92 Y CB 1.052 39.667 38.460 0.258 0.000 1.299 92 Y HN 0.774 nan 8.280 nan 0.000 0.464 93 V N 2.538 122.681 119.914 0.383 0.000 2.439 93 V HA 0.395 4.515 4.120 0.001 0.000 0.282 93 V C -0.552 175.755 176.094 0.354 0.000 1.039 93 V CA -0.504 61.954 62.300 0.264 0.000 0.913 93 V CB 1.254 33.179 31.823 0.169 0.000 0.983 93 V HN 0.830 nan 8.190 nan 0.000 0.460 94 Q N 3.731 123.716 119.800 0.309 0.000 2.327 94 Q HA 0.495 4.836 4.340 0.001 0.000 0.270 94 Q C -0.949 175.150 176.000 0.165 0.000 1.022 94 Q CA -0.466 55.508 55.803 0.285 0.000 0.773 94 Q CB 1.586 30.558 28.738 0.390 0.000 1.251 94 Q HN 0.813 nan 8.270 nan 0.000 0.457 95 E N 3.212 123.472 120.200 0.100 0.000 2.212 95 E HA 0.588 4.939 4.350 0.001 0.000 0.268 95 E C -0.992 175.618 176.600 0.017 0.000 0.902 95 E CA -0.829 55.607 56.400 0.059 0.000 0.779 95 E CB 2.102 31.826 29.700 0.039 0.000 1.172 95 E HN 0.433 nan 8.360 nan 0.000 0.409 96 R N 0.846 121.369 120.500 0.040 0.000 2.774 96 R HA 0.507 4.848 4.340 0.001 0.000 0.272 96 R C -1.187 175.144 176.300 0.052 0.000 1.000 96 R CA -0.836 55.275 56.100 0.018 0.000 0.906 96 R CB 2.510 32.841 30.300 0.051 0.000 1.227 96 R HN 0.379 nan 8.270 nan 0.000 0.468 97 T N 2.432 117.018 114.554 0.053 0.000 2.840 97 T HA 0.497 4.848 4.350 0.001 0.000 0.287 97 T C -0.313 174.339 174.700 -0.079 0.000 0.991 97 T CA -0.457 61.679 62.100 0.060 0.000 0.964 97 T CB 0.751 69.696 68.868 0.128 0.000 0.954 97 T HN 0.296 nan 8.240 nan 0.000 0.438 98 I N 2.841 123.326 120.570 -0.142 0.000 2.355 98 I HA 0.329 4.500 4.170 0.001 0.000 0.288 98 I C 0.095 175.997 176.117 -0.359 0.000 0.999 98 I CA -0.570 60.460 61.300 -0.451 0.000 1.163 98 I CB 1.574 39.220 38.000 -0.590 0.000 1.316 98 I HN 0.478 nan 8.210 nan 0.000 0.454 99 S N 6.451 121.928 115.700 -0.373 0.000 2.420 99 S HA 0.479 4.950 4.470 0.001 0.000 0.313 99 S C -0.411 174.001 174.600 -0.313 0.000 1.079 99 S CA -0.489 57.563 58.200 -0.248 0.000 1.104 99 S CB 0.191 63.297 63.200 -0.156 0.000 0.969 99 S HN 0.244 nan 8.310 nan 0.000 0.471 100 F N 2.936 122.791 119.950 -0.158 0.000 2.445 100 F HA 0.260 4.788 4.527 0.002 0.000 0.359 100 F C 0.997 176.743 175.800 -0.090 0.000 1.101 100 F CA -0.624 57.322 58.000 -0.089 0.000 1.177 100 F CB 0.550 39.520 39.000 -0.050 0.000 1.110 100 F HN 0.388 nan 8.300 nan 0.000 0.522 101 K N 3.084 123.525 120.400 0.069 0.000 2.491 101 K HA -0.123 4.197 4.320 0.001 0.000 0.279 101 K C 0.423 177.045 176.600 0.037 0.000 1.026 101 K CA 0.499 56.802 56.287 0.028 0.000 1.070 101 K CB 0.080 32.593 32.500 0.021 0.000 0.887 101 K HN 0.780 nan 8.250 nan 0.000 0.481 102 D N 1.719 122.120 120.400 0.000 0.000 2.911 102 D HA -0.207 4.433 4.640 0.001 0.000 0.227 102 D C -0.783 175.506 176.300 -0.018 0.000 1.164 102 D CA 1.654 55.649 54.000 -0.009 0.000 0.782 102 D CB -0.526 40.275 40.800 0.003 0.000 1.094 102 D HN 0.755 nan 8.370 nan 0.000 0.425 103 D N -2.630 117.746 120.400 -0.040 0.000 3.158 103 D HA 0.580 5.221 4.640 0.001 0.000 0.314 103 D C 0.804 176.910 176.300 -0.322 0.000 1.308 103 D CA 0.223 54.157 54.000 -0.110 0.000 1.001 103 D CB 0.318 41.111 40.800 -0.012 0.000 1.389 103 D HN 0.075 nan 8.370 nan 0.000 0.595 104 G N -0.871 107.413 108.800 -0.859 0.000 2.570 104 G HA2 0.487 4.448 3.960 0.001 0.000 0.276 104 G HA3 0.487 4.448 3.960 0.001 0.000 0.276 104 G C -0.627 173.738 174.900 -0.891 0.000 1.346 104 G CA 0.216 44.413 45.100 -1.505 0.000 1.034 104 G HN 0.313 nan 8.290 nan 0.000 0.512 105 T N -0.597 113.611 114.554 -0.577 0.000 2.893 105 T HA 0.458 4.809 4.350 0.001 0.000 0.293 105 T C -1.290 173.647 174.700 0.395 0.000 1.027 105 T CA -0.178 61.918 62.100 -0.006 0.000 0.988 105 T CB 1.367 70.222 68.868 -0.022 0.000 1.043 105 T HN 0.355 nan 8.240 nan 0.000 0.461 106 Y N 1.352 121.843 120.300 0.318 0.000 2.360 106 Y HA 0.533 5.084 4.550 0.001 0.000 0.337 106 Y C 0.413 176.391 175.900 0.128 0.000 1.039 106 Y CA -1.169 57.100 58.100 0.281 0.000 1.109 106 Y CB 1.849 40.494 38.460 0.309 0.000 1.201 106 Y HN 0.318 nan 8.280 nan 0.000 0.458 107 K N 2.770 123.323 120.400 0.256 0.000 2.323 107 K HA 0.431 4.752 4.320 0.001 0.000 0.259 107 K C -1.136 175.528 176.600 0.105 0.000 0.947 107 K CA -0.432 55.942 56.287 0.146 0.000 0.819 107 K CB 1.380 33.946 32.500 0.110 0.000 1.109 107 K HN 0.750 nan 8.250 nan 0.000 0.429 108 T N 0.963 115.572 114.554 0.092 0.000 2.900 108 T HA 0.515 4.866 4.350 0.001 0.000 0.295 108 T C -0.889 173.851 174.700 0.067 0.000 1.044 108 T CA -1.005 61.136 62.100 0.068 0.000 0.995 108 T CB 1.677 70.596 68.868 0.084 0.000 1.072 108 T HN 0.667 nan 8.240 nan 0.000 0.473 109 R N 1.098 121.630 120.500 0.055 0.000 2.538 109 R HA 0.732 5.073 4.340 0.001 0.000 0.292 109 R C -1.619 174.717 176.300 0.061 0.000 1.008 109 R CA -0.600 55.537 56.100 0.062 0.000 0.896 109 R CB 1.642 31.972 30.300 0.049 0.000 1.187 109 R HN 1.063 nan 8.270 nan 0.000 0.440 110 A N 3.341 126.212 122.820 0.084 0.000 2.515 110 A HA 0.567 4.887 4.320 0.001 0.000 0.296 110 A C -1.434 176.193 177.584 0.072 0.000 1.094 110 A CA -0.751 51.330 52.037 0.074 0.000 0.718 110 A CB 1.984 21.039 19.000 0.093 0.000 1.307 110 A HN 0.757 nan 8.150 nan 0.000 0.408 111 E N 0.380 120.596 120.200 0.028 0.000 2.199 111 E HA 0.524 4.875 4.350 0.001 0.000 0.265 111 E C -1.524 175.021 176.600 -0.091 0.000 0.882 111 E CA -0.629 55.762 56.400 -0.014 0.000 0.759 111 E CB 2.309 32.008 29.700 -0.002 0.000 1.148 111 E HN 0.355 nan 8.360 nan 0.000 0.412 112 V N 4.608 124.368 119.914 -0.257 0.000 2.378 112 V HA 0.469 4.590 4.120 0.001 0.000 0.288 112 V C -0.184 175.678 176.094 -0.388 0.000 1.016 112 V CA -0.499 61.577 62.300 -0.373 0.000 0.840 112 V CB 0.947 32.382 31.823 -0.647 0.000 0.994 112 V HN 0.679 nan 8.190 nan 0.000 0.431 113 K N 3.406 123.663 120.400 -0.238 0.000 2.617 113 K HA 0.576 4.897 4.320 0.001 0.000 0.293 113 K C -1.674 174.829 176.600 -0.161 0.000 1.034 113 K CA -0.931 55.268 56.287 -0.147 0.000 0.884 113 K CB 1.448 33.916 32.500 -0.053 0.000 1.541 113 K HN 0.209 nan 8.250 nan 0.000 0.409 114 F N 1.364 121.283 119.950 -0.052 0.000 2.396 114 F HA 0.271 4.799 4.527 0.001 0.000 0.343 114 F C 0.109 175.886 175.800 -0.038 0.000 1.104 114 F CA 0.059 58.026 58.000 -0.054 0.000 1.161 114 F CB 1.472 40.418 39.000 -0.091 0.000 1.146 114 F HN 0.377 nan 8.300 nan 0.000 0.522 115 E N 2.741 123.033 120.200 0.153 0.000 2.437 115 E HA 0.425 4.776 4.350 0.001 0.000 0.238 115 E C 0.471 177.133 176.600 0.103 0.000 0.969 115 E CA -0.257 56.196 56.400 0.089 0.000 0.759 115 E CB 1.204 30.929 29.700 0.042 0.000 1.283 115 E HN 0.877 nan 8.360 nan 0.000 0.416 116 G N 3.609 112.464 108.800 0.091 0.000 2.514 116 G HA2 -0.311 3.650 3.960 0.001 0.000 0.265 116 G HA3 -0.311 3.650 3.960 0.001 0.000 0.265 116 G C 0.266 175.225 174.900 0.098 0.000 1.150 116 G CA 0.126 45.261 45.100 0.059 0.000 0.959 116 G HN 0.570 nan 8.290 nan 0.000 0.556 117 D N 1.323 121.778 120.400 0.091 0.000 2.339 117 D HA 0.220 4.860 4.640 0.001 0.000 0.217 117 D C 0.761 177.212 176.300 0.251 0.000 1.050 117 D CA 1.002 55.074 54.000 0.120 0.000 0.856 117 D CB 0.256 41.080 40.800 0.041 0.000 0.922 117 D HN 0.318 nan 8.370 nan 0.000 0.518 118 T N 1.814 116.494 114.554 0.211 0.000 2.795 118 T HA 0.216 4.566 4.350 0.001 0.000 0.282 118 T C -0.024 174.659 174.700 -0.029 0.000 0.980 118 T CA -0.605 61.561 62.100 0.110 0.000 1.012 118 T CB 2.081 70.978 68.868 0.048 0.000 0.936 118 T HN -0.072 nan 8.240 nan 0.000 0.457 119 L N 5.499 126.603 121.223 -0.197 0.000 2.281 119 L HA 0.538 4.879 4.340 0.001 0.000 0.285 119 L C -0.891 175.887 176.870 -0.153 0.000 1.074 119 L CA -0.123 54.437 54.840 -0.467 0.000 0.817 119 L CB 0.435 42.295 42.059 -0.331 0.000 1.168 119 L HN 0.398 nan 8.230 nan 0.000 0.434 120 V N 5.076 124.896 119.914 -0.156 0.000 2.680 120 V HA 0.443 4.563 4.120 0.001 0.000 0.309 120 V C -0.281 175.784 176.094 -0.049 0.000 1.052 120 V CA -0.912 61.353 62.300 -0.058 0.000 0.908 120 V CB 2.130 33.931 31.823 -0.037 0.000 1.001 120 V HN 0.816 nan 8.190 nan 0.000 0.431 121 N N 3.377 122.080 118.700 0.006 0.000 2.531 121 N HA 0.394 5.134 4.740 0.001 0.000 0.268 121 N C -0.789 174.746 175.510 0.043 0.000 1.023 121 N CA -0.531 52.534 53.050 0.024 0.000 0.896 121 N CB 1.067 39.599 38.487 0.076 0.000 1.233 121 N HN 0.601 nan 8.380 nan 0.000 0.512 122 R N 3.615 124.129 120.500 0.023 0.000 2.295 122 R HA 0.551 4.892 4.340 0.001 0.000 0.324 122 R C -0.502 175.814 176.300 0.028 0.000 0.968 122 R CA -0.603 55.512 56.100 0.026 0.000 0.837 122 R CB 1.049 31.356 30.300 0.013 0.000 1.133 122 R HN 0.505 nan 8.270 nan 0.000 0.450 123 I N 1.291 121.877 120.570 0.027 0.000 2.785 123 I HA 0.350 4.521 4.170 0.001 0.000 0.302 123 I C -0.548 175.558 176.117 -0.018 0.000 1.069 123 I CA -0.967 60.344 61.300 0.018 0.000 1.045 123 I CB 2.467 40.486 38.000 0.031 0.000 1.236 123 I HN 0.358 nan 8.210 nan 0.000 0.429 124 E N 4.505 124.692 120.200 -0.021 0.000 2.199 124 E HA 0.675 5.026 4.350 0.001 0.000 0.265 124 E C -1.388 175.175 176.600 -0.061 0.000 0.882 124 E CA -0.485 55.882 56.400 -0.055 0.000 0.759 124 E CB 2.607 32.288 29.700 -0.032 0.000 1.148 124 E HN 0.446 nan 8.360 nan 0.000 0.412 125 L N 2.704 123.853 121.223 -0.123 0.000 2.409 125 L HA 0.582 4.923 4.340 0.001 0.000 0.272 125 L C -1.436 175.356 176.870 -0.131 0.000 0.980 125 L CA -0.640 54.124 54.840 -0.127 0.000 0.826 125 L CB 1.199 43.137 42.059 -0.203 0.000 1.268 125 L HN 0.380 nan 8.230 nan 0.000 0.407 126 K N 3.677 124.057 120.400 -0.034 0.000 2.413 126 K HA 0.675 4.996 4.320 0.001 0.000 0.257 126 K C -0.685 176.004 176.600 0.149 0.000 0.946 126 K CA -0.560 55.742 56.287 0.025 0.000 0.823 126 K CB 1.806 34.332 32.500 0.043 0.000 1.109 126 K HN 0.782 nan 8.250 nan 0.000 0.427 127 G N 4.976 113.906 108.800 0.217 0.000 2.372 127 G HA2 0.618 4.579 3.960 0.001 0.000 0.323 127 G HA3 0.618 4.579 3.960 0.001 0.000 0.323 127 G C -0.560 174.625 174.900 0.474 0.000 1.152 127 G CA -0.777 44.650 45.100 0.545 0.000 0.906 127 G HN 0.695 nan 8.290 nan 0.000 0.460 128 I N -1.208 119.625 120.570 0.438 0.000 2.969 128 I HA 0.608 4.778 4.170 0.001 0.000 0.307 128 I C -0.593 175.544 176.117 0.034 0.000 1.149 128 I CA -1.068 60.370 61.300 0.230 0.000 1.008 128 I CB 2.665 40.736 38.000 0.119 0.000 1.232 128 I HN 0.445 nan 8.210 nan 0.000 0.435 129 D N 1.203 121.626 120.400 0.038 0.000 2.945 129 D HA -0.211 4.429 4.640 0.001 0.000 0.225 129 D C -0.575 175.621 176.300 -0.174 0.000 1.158 129 D CA 1.123 55.081 54.000 -0.069 0.000 0.805 129 D CB -1.458 39.270 40.800 -0.120 0.000 1.098 129 D HN 0.439 nan 8.370 nan 0.000 0.426 130 F N 1.280 121.235 119.950 0.008 0.000 2.443 130 F HA 0.147 4.675 4.527 0.001 0.000 0.353 130 F C 1.653 177.435 175.800 -0.029 0.000 1.101 130 F CA -0.264 57.712 58.000 -0.040 0.000 1.226 130 F CB 0.713 39.664 39.000 -0.083 0.000 1.140 130 F HN -0.192 nan 8.300 nan 0.000 0.557 131 K N 2.527 122.984 120.400 0.094 0.000 2.144 131 K HA 0.274 4.595 4.320 0.001 0.000 0.270 131 K C -0.318 176.318 176.600 0.058 0.000 1.005 131 K CA -0.782 55.539 56.287 0.055 0.000 0.932 131 K CB 1.294 33.805 32.500 0.019 0.000 1.021 131 K HN 0.651 nan 8.250 nan 0.000 0.462 132 E N 1.400 121.628 120.200 0.046 0.000 2.384 132 E HA -0.109 4.242 4.350 0.001 0.000 0.266 132 E C -0.533 176.081 176.600 0.024 0.000 1.012 132 E CA 0.378 56.800 56.400 0.037 0.000 0.901 132 E CB 0.357 30.079 29.700 0.037 0.000 0.967 132 E HN 0.853 nan 8.360 nan 0.000 0.435 133 D N 1.521 121.932 120.400 0.018 0.000 3.090 133 D HA -0.133 4.507 4.640 0.001 0.000 0.215 133 D C -0.107 176.199 176.300 0.010 0.000 1.140 133 D CA 1.262 55.271 54.000 0.014 0.000 0.937 133 D CB -1.122 39.686 40.800 0.014 0.000 1.108 133 D HN 0.538 nan 8.370 nan 0.000 0.420 134 G N -0.959 107.846 108.800 0.008 0.000 2.557 134 G HA2 0.361 4.321 3.960 0.001 0.000 0.292 134 G HA3 0.361 4.321 3.960 0.001 0.000 0.292 134 G C 0.891 175.779 174.900 -0.019 0.000 1.237 134 G CA -0.047 45.056 45.100 0.005 0.000 0.978 134 G HN 0.302 nan 8.290 nan 0.000 0.498 135 N N -1.043 117.643 118.700 -0.023 0.000 2.309 135 N HA -0.108 4.633 4.740 0.001 0.000 0.182 135 N C 1.845 177.270 175.510 -0.142 0.000 1.018 135 N CA 0.514 53.535 53.050 -0.048 0.000 0.876 135 N CB -0.023 38.456 38.487 -0.014 0.000 0.972 135 N HN 0.346 nan 8.380 nan 0.000 0.434 136 I N 0.559 121.009 120.570 -0.200 0.000 2.272 136 I HA -0.107 4.064 4.170 0.001 0.000 0.235 136 I C 1.884 177.734 176.117 -0.444 0.000 1.071 136 I CA 0.876 61.933 61.300 -0.405 0.000 1.374 136 I CB -0.428 37.231 38.000 -0.567 0.000 1.121 136 I HN 0.051 nan 8.210 nan 0.000 0.420 137 L N 0.275 121.322 121.223 -0.293 0.000 2.275 137 L HA -0.050 4.290 4.340 0.001 0.000 0.215 137 L C 2.097 178.937 176.870 -0.050 0.000 1.119 137 L CA 1.077 55.782 54.840 -0.225 0.000 0.790 137 L CB -0.873 41.109 42.059 -0.128 0.000 0.919 137 L HN 0.416 nan 8.230 nan 0.000 0.443 138 G N -2.610 106.165 108.800 -0.042 0.000 3.042 138 G HA2 -0.064 3.896 3.960 0.001 0.000 0.212 138 G HA3 -0.064 3.896 3.960 0.001 0.000 0.212 138 G C 0.024 174.991 174.900 0.111 0.000 1.166 138 G CA -0.339 44.787 45.100 0.042 0.000 0.767 138 G HN 0.525 nan 8.290 nan 0.000 0.546 139 H N -0.538 118.469 119.070 -0.106 0.000 2.592 139 H HA -0.138 4.418 4.556 0.001 0.000 0.323 139 H C 1.117 176.419 175.328 -0.044 0.000 1.117 139 H CA 1.062 57.057 56.048 -0.089 0.000 1.120 139 H CB -1.160 28.551 29.762 -0.086 0.000 1.561 139 H HN 0.443 nan 8.280 nan 0.000 0.409 140 K N 0.460 120.866 120.400 0.010 0.000 2.373 140 K HA 0.239 4.560 4.320 0.001 0.000 0.202 140 K C 0.119 176.736 176.600 0.028 0.000 1.025 140 K CA -0.087 56.216 56.287 0.026 0.000 1.115 140 K CB 1.080 33.589 32.500 0.015 0.000 0.858 140 K HN 0.261 nan 8.250 nan 0.000 0.525 141 L N 2.214 123.443 121.223 0.011 0.000 2.312 141 L HA 0.205 4.546 4.340 0.001 0.000 0.281 141 L C 0.427 177.355 176.870 0.098 0.000 1.070 141 L CA -0.487 54.375 54.840 0.037 0.000 0.805 141 L CB 0.894 42.937 42.059 -0.028 0.000 1.174 141 L HN 0.102 nan 8.230 nan 0.000 0.434 142 E N 1.225 121.495 120.200 0.117 0.000 2.390 142 E HA -0.046 4.305 4.350 0.001 0.000 0.261 142 E C -0.947 175.784 176.600 0.217 0.000 1.076 142 E CA -0.242 56.249 56.400 0.151 0.000 0.905 142 E CB 0.721 30.493 29.700 0.119 0.000 0.984 142 E HN 0.352 nan 8.360 nan 0.000 0.427 143 Y N 4.043 124.405 120.300 0.103 0.000 2.667 143 Y HA 0.078 4.628 4.550 0.001 0.000 0.340 143 Y C -0.799 175.180 175.900 0.131 0.000 1.303 143 Y CA -0.295 57.878 58.100 0.121 0.000 1.769 143 Y CB -0.927 37.584 38.460 0.084 0.000 1.804 143 Y HN 0.479 nan 8.280 nan 0.000 0.451 144 N N 0.979 119.681 118.700 0.004 0.000 3.277 144 N HA 0.498 5.238 4.740 0.001 0.000 0.278 144 N C -2.237 173.392 175.510 0.198 0.000 1.544 144 N CA -0.911 52.153 53.050 0.024 0.000 0.869 144 N CB 1.264 39.789 38.487 0.064 0.000 1.584 144 N HN 0.063 nan 8.380 nan 0.000 0.564 145 F N -0.323 119.622 119.950 -0.008 0.000 2.615 145 F HA 0.491 5.018 4.527 0.001 0.000 0.312 145 F C -1.042 174.777 175.800 0.033 0.000 1.119 145 F CA -0.611 57.422 58.000 0.056 0.000 0.979 145 F CB 1.798 40.827 39.000 0.048 0.000 1.266 145 F HN 0.410 nan 8.300 nan 0.000 0.444 146 N N 1.522 120.098 118.700 -0.205 0.000 2.413 146 N HA 0.380 5.121 4.740 0.001 0.000 0.266 146 N C -0.923 174.406 175.510 -0.302 0.000 1.238 146 N CA -0.374 52.520 53.050 -0.259 0.000 0.972 146 N CB 1.427 39.660 38.487 -0.423 0.000 1.210 146 N HN 0.427 nan 8.380 nan 0.000 0.547 147 S N -0.200 115.285 115.700 -0.360 0.000 2.554 147 S HA 0.396 4.867 4.470 0.001 0.000 0.278 147 S C -0.623 173.655 174.600 -0.537 0.000 1.242 147 S CA -0.449 57.605 58.200 -0.244 0.000 1.051 147 S CB 0.436 63.569 63.200 -0.111 0.000 0.986 147 S HN 0.457 nan 8.310 nan 0.000 0.502 148 H N 0.748 119.794 119.070 -0.039 0.000 2.941 148 H HA 0.527 5.083 4.556 0.001 0.000 0.344 148 H C -0.913 174.325 175.328 -0.150 0.000 1.235 148 H CA -0.962 55.034 56.048 -0.087 0.000 1.149 148 H CB 1.081 30.795 29.762 -0.081 0.000 1.885 148 H HN 0.536 nan 8.280 nan 0.000 0.558 149 N N -0.308 118.348 118.700 -0.074 0.000 2.314 149 N HA 0.465 5.205 4.740 0.001 0.000 0.294 149 N C -1.596 173.625 175.510 -0.481 0.000 1.029 149 N CA -0.614 52.240 53.050 -0.327 0.000 0.845 149 N CB 2.545 40.687 38.487 -0.575 0.000 1.321 149 N HN 0.117 nan 8.380 nan 0.000 0.481 150 V N 3.187 122.796 119.914 -0.508 0.000 2.333 150 V HA 0.243 4.364 4.120 0.001 0.000 0.274 150 V C -0.888 175.018 176.094 -0.313 0.000 1.028 150 V CA -0.541 61.455 62.300 -0.507 0.000 0.851 150 V CB -0.347 31.105 31.823 -0.618 0.000 1.000 150 V HN 0.603 nan 8.190 nan 0.000 0.456 151 Y N 5.410 125.761 120.300 0.085 0.000 2.404 151 Y HA 0.496 5.046 4.550 0.001 0.000 0.344 151 Y C 0.438 176.362 175.900 0.040 0.000 0.995 151 Y CA -0.296 57.849 58.100 0.077 0.000 1.201 151 Y CB 0.554 39.062 38.460 0.079 0.000 1.151 151 Y HN 0.447 nan 8.280 nan 0.000 0.517 152 I N 2.757 123.342 120.570 0.025 0.000 2.460 152 I HA 0.462 4.633 4.170 0.001 0.000 0.298 152 I C 0.161 176.251 176.117 -0.044 0.000 0.989 152 I CA -0.461 60.790 61.300 -0.082 0.000 1.173 152 I CB 2.048 39.843 38.000 -0.341 0.000 1.338 152 I HN 0.517 nan 8.210 nan 0.000 0.456 153 T N 3.935 118.482 114.554 -0.012 0.000 2.900 153 T HA 0.689 5.039 4.350 0.001 0.000 0.303 153 T C -0.769 173.917 174.700 -0.023 0.000 1.142 153 T CA -0.448 61.663 62.100 0.018 0.000 1.007 153 T CB 1.531 70.425 68.868 0.044 0.000 1.156 153 T HN 0.667 nan 8.240 nan 0.000 0.490 154 A N 2.067 124.885 122.820 -0.002 0.000 2.386 154 A HA 0.520 4.841 4.320 0.001 0.000 0.248 154 A C -0.080 177.474 177.584 -0.049 0.000 1.082 154 A CA -0.128 51.885 52.037 -0.041 0.000 0.789 154 A CB 0.162 19.162 19.000 -0.001 0.000 1.025 154 A HN 0.745 nan 8.150 nan 0.000 0.490 155 D N 1.288 121.636 120.400 -0.087 0.000 2.412 155 D HA 0.437 5.078 4.640 0.001 0.000 0.276 155 D C 1.250 177.522 176.300 -0.046 0.000 1.196 155 D CA 0.301 54.264 54.000 -0.061 0.000 0.905 155 D CB 0.596 41.343 40.800 -0.089 0.000 1.081 155 D HN 0.582 nan 8.370 nan 0.000 0.502 156 K N 1.416 121.804 120.400 -0.020 0.000 2.059 156 K HA -0.284 4.036 4.320 0.001 0.000 0.212 156 K C 2.096 178.695 176.600 -0.003 0.000 1.050 156 K CA 2.708 58.990 56.287 -0.008 0.000 0.927 156 K CB -1.558 30.943 32.500 0.002 0.000 0.714 156 K HN 0.515 nan 8.250 nan 0.000 0.447 157 Q N -0.589 119.211 119.800 0.000 0.000 2.077 157 Q HA -0.108 4.233 4.340 0.001 0.000 0.206 157 Q C 2.488 178.492 176.000 0.007 0.000 0.989 157 Q CA 3.127 58.934 55.803 0.007 0.000 0.853 157 Q CB -1.214 27.531 28.738 0.011 0.000 0.907 157 Q HN 0.956 nan 8.270 nan 0.000 0.418 158 K N 0.556 120.955 120.400 -0.002 0.000 2.387 158 K HA 0.307 4.628 4.320 0.001 0.000 0.198 158 K C 0.779 177.380 176.600 0.001 0.000 1.022 158 K CA 0.571 56.858 56.287 0.001 0.000 1.128 158 K CB -0.594 31.900 32.500 -0.010 0.000 0.853 158 K HN 0.828 nan 8.250 nan 0.000 0.523 159 N N -1.073 117.625 118.700 -0.003 0.000 2.727 159 N HA -0.154 4.587 4.740 0.001 0.000 0.249 159 N C 0.314 175.825 175.510 0.003 0.000 1.048 159 N CA 1.220 54.279 53.050 0.015 0.000 0.714 159 N CB -1.431 37.085 38.487 0.048 0.000 0.959 159 N HN 0.773 nan 8.380 nan 0.000 0.544 160 G N -1.034 107.686 108.800 -0.132 0.000 3.039 160 G HA2 0.723 4.684 3.960 0.001 0.000 0.202 160 G HA3 0.723 4.684 3.960 0.001 0.000 0.202 160 G C -0.518 174.048 174.900 -0.557 0.000 1.151 160 G CA -0.254 44.583 45.100 -0.440 0.000 0.836 160 G HN 0.671 nan 8.290 nan 0.000 0.598 161 I N -2.917 117.233 120.570 -0.700 0.000 3.174 161 I HA 0.819 4.990 4.170 0.001 0.000 0.313 161 I C -1.353 174.586 176.117 -0.296 0.000 1.155 161 I CA -1.185 59.830 61.300 -0.474 0.000 0.977 161 I CB 2.611 40.253 38.000 -0.598 0.000 1.248 161 I HN 0.292 nan 8.210 nan 0.000 0.453 162 K N 1.712 122.011 120.400 -0.167 0.000 2.435 162 K HA 0.896 5.217 4.320 0.001 0.000 0.251 162 K C -1.339 175.249 176.600 -0.019 0.000 0.954 162 K CA -0.979 55.246 56.287 -0.102 0.000 0.820 162 K CB 2.560 35.044 32.500 -0.027 0.000 1.292 162 K HN 0.874 nan 8.250 nan 0.000 0.436 163 A N 1.837 124.676 122.820 0.032 0.000 2.515 163 A HA 0.694 5.015 4.320 0.001 0.000 0.298 163 A C -1.593 176.143 177.584 0.254 0.000 1.059 163 A CA -0.838 51.306 52.037 0.179 0.000 0.698 163 A CB 1.228 20.382 19.000 0.257 0.000 1.289 163 A HN 0.792 nan 8.150 nan 0.000 0.404 164 N N -0.182 118.742 118.700 0.373 0.000 2.287 164 N HA 0.832 5.573 4.740 0.001 0.000 0.289 164 N C -1.086 174.739 175.510 0.524 0.000 1.066 164 N CA -0.324 52.918 53.050 0.320 0.000 0.841 164 N CB 2.052 40.674 38.487 0.225 0.000 1.599 164 N HN 0.747 nan 8.380 nan 0.000 0.476 165 F N -1.868 118.180 119.950 0.163 0.000 2.770 165 F HA 0.564 5.091 4.527 0.001 0.000 0.313 165 F C -1.727 174.100 175.800 0.044 0.000 1.154 165 F CA -1.177 56.898 58.000 0.125 0.000 0.923 165 F CB 1.469 40.485 39.000 0.026 0.000 1.301 165 F HN -0.006 nan 8.300 nan 0.000 0.449 166 K N 2.750 123.251 120.400 0.170 0.000 2.450 166 K HA 0.532 4.852 4.320 0.001 0.000 0.257 166 K C -1.272 175.304 176.600 -0.041 0.000 0.953 166 K CA -0.781 55.517 56.287 0.017 0.000 0.844 166 K CB 2.155 34.676 32.500 0.036 0.000 1.103 166 K HN 0.440 nan 8.250 nan 0.000 0.429 167 I N 3.068 123.495 120.570 -0.237 0.000 2.428 167 I HA 0.219 4.390 4.170 0.001 0.000 0.289 167 I C 0.320 176.237 176.117 -0.333 0.000 1.019 167 I CA -0.421 60.538 61.300 -0.568 0.000 1.351 167 I CB 1.001 38.613 38.000 -0.646 0.000 1.412 167 I HN 0.448 nan 8.210 nan 0.000 0.513 168 R N 5.224 125.646 120.500 -0.130 0.000 2.275 168 R HA 0.364 4.705 4.340 0.001 0.000 0.326 168 R C -0.878 175.297 176.300 -0.209 0.000 0.973 168 R CA -0.573 55.473 56.100 -0.089 0.000 0.854 168 R CB 0.763 31.070 30.300 0.012 0.000 1.156 168 R HN 0.543 nan 8.270 nan 0.000 0.487 169 H N 1.442 120.505 119.070 -0.013 0.000 2.594 169 H HA 0.189 4.746 4.556 0.001 0.000 0.304 169 H C -0.285 175.048 175.328 0.010 0.000 1.068 169 H CA -0.784 55.254 56.048 -0.016 0.000 1.308 169 H CB 0.854 30.658 29.762 0.070 0.000 1.409 169 H HN 0.308 nan 8.280 nan 0.000 0.460 170 N N 2.192 120.961 118.700 0.115 0.000 2.483 170 N HA 0.049 4.789 4.740 0.001 0.000 0.264 170 N C -0.611 174.954 175.510 0.093 0.000 1.197 170 N CA -0.055 53.042 53.050 0.079 0.000 0.927 170 N CB 0.831 39.351 38.487 0.056 0.000 1.065 170 N HN 0.239 nan 8.380 nan 0.000 0.461 171 V N 2.082 122.039 119.914 0.072 0.000 2.713 171 V HA 0.116 4.236 4.120 0.001 0.000 0.307 171 V C 1.584 177.710 176.094 0.052 0.000 1.052 171 V CA -0.671 61.666 62.300 0.061 0.000 0.967 171 V CB 1.585 33.440 31.823 0.052 0.000 1.019 171 V HN 0.762 nan 8.190 nan 0.000 0.459 172 E N 1.995 122.225 120.200 0.050 0.000 2.219 172 E HA -0.268 4.083 4.350 0.001 0.000 0.198 172 E C 0.789 177.411 176.600 0.036 0.000 0.998 172 E CA 1.641 58.068 56.400 0.046 0.000 0.818 172 E CB -0.205 29.522 29.700 0.045 0.000 0.741 172 E HN 0.889 nan 8.360 nan 0.000 0.477 173 D N -0.340 120.079 120.400 0.032 0.000 2.328 173 D HA 0.088 4.728 4.640 0.001 0.000 0.226 173 D C 1.323 177.638 176.300 0.025 0.000 1.066 173 D CA 0.513 54.529 54.000 0.026 0.000 0.861 173 D CB 0.455 41.269 40.800 0.023 0.000 0.912 173 D HN 0.358 nan 8.370 nan 0.000 0.521 174 G N 0.035 108.852 108.800 0.028 0.000 2.195 174 G HA2 -0.293 3.668 3.960 0.001 0.000 0.246 174 G HA3 -0.293 3.668 3.960 0.001 0.000 0.246 174 G C 0.532 175.447 174.900 0.024 0.000 0.984 174 G CA 0.408 45.522 45.100 0.025 0.000 0.633 174 G HN 0.793 nan 8.290 nan 0.000 0.525 175 S N -0.958 114.759 115.700 0.028 0.000 2.661 175 S HA 0.772 5.242 4.470 0.001 0.000 0.265 175 S C 0.028 174.650 174.600 0.037 0.000 1.225 175 S CA -0.045 58.172 58.200 0.028 0.000 0.986 175 S CB 2.316 65.533 63.200 0.028 0.000 1.008 175 S HN 1.094 nan 8.310 nan 0.000 0.565 176 V N 1.633 121.571 119.914 0.039 0.000 2.588 176 V HA 0.488 4.609 4.120 0.001 0.000 0.304 176 V C -0.752 175.384 176.094 0.071 0.000 1.042 176 V CA -0.620 61.711 62.300 0.051 0.000 0.877 176 V CB 1.566 33.408 31.823 0.030 0.000 0.996 176 V HN 0.931 nan 8.190 nan 0.000 0.425 177 Q N 4.337 124.207 119.800 0.117 0.000 2.368 177 Q HA 0.571 4.912 4.340 0.001 0.000 0.256 177 Q C -1.249 174.860 176.000 0.181 0.000 0.980 177 Q CA -0.033 55.867 55.803 0.163 0.000 0.887 177 Q CB 1.152 30.019 28.738 0.214 0.000 1.221 177 Q HN 0.706 nan 8.270 nan 0.000 0.458 178 L N 2.578 123.868 121.223 0.112 0.000 2.350 178 L HA 0.776 5.117 4.340 0.001 0.000 0.275 178 L C -0.222 176.658 176.870 0.017 0.000 1.099 178 L CA -0.890 53.975 54.840 0.043 0.000 0.808 178 L CB 1.379 43.442 42.059 0.008 0.000 1.149 178 L HN 0.776 nan 8.230 nan 0.000 0.442 179 A N 2.141 124.901 122.820 -0.100 0.000 2.466 179 A HA 0.390 4.711 4.320 0.001 0.000 0.291 179 A C -1.033 176.438 177.584 -0.190 0.000 1.234 179 A CA -0.757 51.083 52.037 -0.328 0.000 0.752 179 A CB 0.393 19.117 19.000 -0.459 0.000 1.153 179 A HN 0.631 nan 8.150 nan 0.000 0.458 180 D N 2.119 122.386 120.400 -0.222 0.000 2.348 180 D HA 0.276 4.917 4.640 0.001 0.000 0.253 180 D C -0.542 175.618 176.300 -0.233 0.000 1.161 180 D CA 0.844 54.751 54.000 -0.155 0.000 0.876 180 D CB 0.641 41.364 40.800 -0.130 0.000 1.160 180 D HN 0.546 nan 8.370 nan 0.000 0.459 181 H N 1.278 120.064 119.070 -0.473 0.000 2.476 181 H HA 0.240 4.797 4.556 0.001 0.000 0.328 181 H C -0.854 174.280 175.328 -0.324 0.000 1.073 181 H CA -0.531 55.168 56.048 -0.582 0.000 1.229 181 H CB 0.796 29.711 29.762 -1.411 0.000 1.432 181 H HN 0.309 nan 8.280 nan 0.000 0.477 182 Y N 2.831 123.022 120.300 -0.182 0.000 2.328 182 Y HA 0.366 4.916 4.550 0.001 0.000 0.336 182 Y C -0.914 174.979 175.900 -0.011 0.000 0.960 182 Y CA -0.779 57.276 58.100 -0.075 0.000 1.134 182 Y CB 1.180 39.602 38.460 -0.064 0.000 1.166 182 Y HN 0.646 nan 8.280 nan 0.000 0.464 183 Q N 4.868 124.407 119.800 -0.435 0.000 2.394 183 Q HA 0.548 4.889 4.340 0.001 0.000 0.273 183 Q C -1.818 173.932 176.000 -0.416 0.000 1.089 183 Q CA -0.831 54.792 55.803 -0.301 0.000 0.812 183 Q CB 1.960 30.734 28.738 0.060 0.000 1.353 183 Q HN 0.843 nan 8.270 nan 0.000 0.438 184 Q N 2.207 121.844 119.800 -0.272 0.000 2.305 184 Q HA 0.469 4.810 4.340 0.001 0.000 0.271 184 Q C -1.637 174.317 176.000 -0.078 0.000 1.046 184 Q CA -0.760 54.920 55.803 -0.205 0.000 0.798 184 Q CB 2.183 30.803 28.738 -0.196 0.000 1.286 184 Q HN 0.541 nan 8.270 nan 0.000 0.435 185 N N 0.639 119.262 118.700 -0.128 0.000 2.296 185 N HA 0.561 5.302 4.740 0.001 0.000 0.294 185 N C -1.566 173.882 175.510 -0.103 0.000 1.033 185 N CA -0.388 52.624 53.050 -0.064 0.000 0.839 185 N CB 2.218 40.599 38.487 -0.176 0.000 1.395 185 N HN 0.304 nan 8.380 nan 0.000 0.479 186 T N 2.014 116.650 114.554 0.138 0.000 2.861 186 T HA 0.512 4.862 4.350 0.001 0.000 0.287 186 T C -2.788 172.132 174.700 0.366 0.000 1.003 186 T CA -1.295 60.913 62.100 0.181 0.000 0.977 186 T CB 2.059 70.995 68.868 0.114 0.000 0.996 186 T HN 0.293 nan 8.240 nan 0.000 0.448 187 P HA 0.316 nan 4.420 nan 0.000 0.275 187 P C 0.445 177.857 177.300 0.187 0.000 1.227 187 P CA -0.314 62.970 63.100 0.306 0.000 0.781 187 P CB 1.153 32.989 31.700 0.225 0.000 0.906 188 I N 1.092 121.753 120.570 0.152 0.000 2.406 188 I HA -0.021 4.150 4.170 0.001 0.000 0.249 188 I C 1.744 177.905 176.117 0.073 0.000 1.122 188 I CA 1.491 62.851 61.300 0.101 0.000 1.431 188 I CB -0.291 37.756 38.000 0.078 0.000 1.087 188 I HN 0.511 nan 8.210 nan 0.000 0.424 189 G N -0.565 108.273 108.800 0.064 0.000 3.364 189 G HA2 0.167 4.128 3.960 0.001 0.000 0.191 189 G HA3 0.167 4.128 3.960 0.001 0.000 0.191 189 G C -1.050 173.874 174.900 0.039 0.000 1.352 189 G CA -0.246 44.880 45.100 0.043 0.000 0.758 189 G HN -0.016 nan 8.290 nan 0.000 0.730 190 D N 0.721 121.133 120.400 0.020 0.000 2.350 190 D HA 0.505 5.145 4.640 0.001 0.000 0.249 190 D C 0.644 176.938 176.300 -0.010 0.000 1.119 190 D CA 0.332 54.337 54.000 0.009 0.000 0.886 190 D CB 1.464 42.262 40.800 -0.004 0.000 1.195 190 D HN 0.446 nan 8.370 nan 0.000 0.437 191 G N 1.078 109.878 108.800 -0.000 0.000 2.971 191 G HA2 0.575 4.535 3.960 0.001 0.000 0.235 191 G HA3 0.575 4.535 3.960 0.001 0.000 0.235 191 G C -2.498 172.375 174.900 -0.045 0.000 1.351 191 G CA -0.935 44.144 45.100 -0.035 0.000 1.039 191 G HN 0.326 nan 8.290 nan 0.000 0.563 192 P HA 0.183 nan 4.420 nan 0.000 0.274 192 P C 0.949 178.237 177.300 -0.020 0.000 1.246 192 P CA -0.370 62.703 63.100 -0.045 0.000 0.795 192 P CB 1.796 33.471 31.700 -0.042 0.000 1.006 193 V N 0.370 120.261 119.914 -0.038 0.000 2.427 193 V HA -0.145 3.975 4.120 0.001 0.000 0.248 193 V C 1.125 177.204 176.094 -0.024 0.000 1.051 193 V CA 1.785 64.067 62.300 -0.028 0.000 1.048 193 V CB -0.727 31.074 31.823 -0.037 0.000 0.666 193 V HN 0.376 nan 8.190 nan 0.000 0.456 194 L N -0.886 120.312 121.223 -0.041 0.000 2.362 194 L HA 0.493 4.834 4.340 0.001 0.000 0.271 194 L C -0.376 176.478 176.870 -0.026 0.000 1.002 194 L CA -0.171 54.647 54.840 -0.037 0.000 0.818 194 L CB 1.590 43.609 42.059 -0.067 0.000 1.298 194 L HN -0.026 nan 8.230 nan 0.000 0.420 195 L N 4.204 125.428 121.223 0.003 0.000 2.436 195 L HA 0.384 4.725 4.340 0.001 0.000 0.265 195 L C -1.738 175.154 176.870 0.036 0.000 1.168 195 L CA -1.590 53.264 54.840 0.024 0.000 0.815 195 L CB 0.621 42.685 42.059 0.010 0.000 1.109 195 L HN 0.449 nan 8.230 nan 0.000 0.462 196 P HA 0.068 nan 4.420 nan 0.000 0.272 196 P C -1.157 176.329 177.300 0.309 0.000 1.223 196 P CA -0.396 62.852 63.100 0.247 0.000 0.784 196 P CB 0.804 32.704 31.700 0.333 0.000 0.923 197 D N 0.820 121.515 120.400 0.492 0.000 2.383 197 D HA 0.149 4.789 4.640 0.001 0.000 0.248 197 D C 0.244 176.703 176.300 0.266 0.000 1.170 197 D CA -0.092 54.065 54.000 0.263 0.000 0.977 197 D CB 0.191 41.099 40.800 0.181 0.000 1.120 197 D HN 0.261 nan 8.370 nan 0.000 0.481 198 N N 1.337 120.144 118.700 0.178 0.000 2.412 198 N HA 0.067 4.808 4.740 0.001 0.000 0.258 198 N C 0.047 175.699 175.510 0.238 0.000 1.236 198 N CA 0.559 53.715 53.050 0.177 0.000 0.882 198 N CB 0.192 38.757 38.487 0.130 0.000 1.066 198 N HN 0.438 nan 8.380 nan 0.000 0.465 199 H N -0.757 118.375 119.070 0.103 0.000 2.883 199 H HA 0.392 4.949 4.556 0.001 0.000 0.277 199 H C -1.376 174.036 175.328 0.140 0.000 1.451 199 H CA -0.854 55.227 56.048 0.056 0.000 1.157 199 H CB 0.633 30.343 29.762 -0.086 0.000 1.851 199 H HN 0.518 nan 8.280 nan 0.000 0.566 200 Y N -0.406 119.861 120.300 -0.054 0.000 2.615 200 Y HA 0.707 5.257 4.550 0.001 0.000 0.341 200 Y C -1.789 174.006 175.900 -0.175 0.000 1.089 200 Y CA -1.459 56.503 58.100 -0.229 0.000 1.049 200 Y CB 1.475 39.720 38.460 -0.358 0.000 1.296 200 Y HN 0.536 nan 8.280 nan 0.000 0.470 201 L N 2.411 123.605 121.223 -0.049 0.000 2.329 201 L HA 0.579 4.920 4.340 0.001 0.000 0.279 201 L C -0.196 176.664 176.870 -0.018 0.000 1.014 201 L CA -1.002 53.773 54.840 -0.108 0.000 0.814 201 L CB 2.043 44.019 42.059 -0.139 0.000 1.257 201 L HN 0.802 nan 8.230 nan 0.000 0.424 202 S N 1.623 117.320 115.700 -0.006 0.000 2.429 202 S HA 0.591 5.062 4.470 0.001 0.000 0.302 202 S C -0.225 174.373 174.600 -0.004 0.000 1.115 202 S CA -0.506 57.714 58.200 0.033 0.000 1.095 202 S CB 0.688 63.935 63.200 0.078 0.000 0.987 202 S HN 0.683 nan 8.310 nan 0.000 0.474 203 T N 2.820 117.374 114.554 0.001 0.000 2.885 203 T HA 0.739 5.090 4.350 0.001 0.000 0.285 203 T C -1.025 173.727 174.700 0.087 0.000 1.019 203 T CA -0.857 61.266 62.100 0.038 0.000 1.010 203 T CB 1.517 70.399 68.868 0.023 0.000 1.022 203 T HN 0.582 nan 8.240 nan 0.000 0.466 204 Q N 1.018 120.891 119.800 0.121 0.000 2.289 204 Q HA 0.668 5.008 4.340 0.001 0.000 0.270 204 Q C -1.307 174.776 176.000 0.139 0.000 1.038 204 Q CA -0.656 55.233 55.803 0.143 0.000 0.812 204 Q CB 2.773 31.601 28.738 0.151 0.000 1.300 204 Q HN 0.806 nan 8.270 nan 0.000 0.427 205 S N 0.688 116.479 115.700 0.151 0.000 2.570 205 S HA 0.784 5.255 4.470 0.001 0.000 0.286 205 S C -1.101 173.535 174.600 0.060 0.000 1.099 205 S CA -0.754 57.480 58.200 0.057 0.000 0.913 205 S CB 1.826 64.996 63.200 -0.049 0.000 1.085 205 S HN 0.317 nan 8.310 nan 0.000 0.480 206 V N 3.006 122.911 119.914 -0.016 0.000 2.482 206 V HA 0.442 4.562 4.120 0.001 0.000 0.295 206 V C -0.870 175.180 176.094 -0.073 0.000 1.026 206 V CA -0.572 61.720 62.300 -0.014 0.000 0.856 206 V CB 1.289 33.114 31.823 0.004 0.000 1.001 206 V HN 0.723 nan 8.190 nan 0.000 0.424 207 L N 4.671 125.821 121.223 -0.122 0.000 2.309 207 L HA 0.869 5.209 4.340 0.001 0.000 0.282 207 L C 0.330 177.158 176.870 -0.070 0.000 1.036 207 L CA -0.058 54.643 54.840 -0.232 0.000 0.806 207 L CB 1.861 43.523 42.059 -0.661 0.000 1.220 207 L HN 0.834 nan 8.230 nan 0.000 0.429 208 S N 1.583 117.329 115.700 0.078 0.000 2.705 208 S HA 0.696 5.167 4.470 0.001 0.000 0.280 208 S C -1.246 173.451 174.600 0.162 0.000 1.174 208 S CA -1.124 57.182 58.200 0.178 0.000 0.823 208 S CB 2.599 65.844 63.200 0.074 0.000 1.162 208 S HN 0.383 nan 8.310 nan 0.000 0.487 209 K N 0.805 121.257 120.400 0.088 0.000 2.328 209 K HA 0.481 4.801 4.320 0.001 0.000 0.246 209 K C -1.678 175.040 176.600 0.196 0.000 0.955 209 K CA -0.528 55.789 56.287 0.050 0.000 0.817 209 K CB 1.752 34.218 32.500 -0.057 0.000 1.208 209 K HN 0.785 nan 8.250 nan 0.000 0.432 210 D N 3.623 124.303 120.400 0.466 0.000 2.347 210 D HA 0.130 4.771 4.640 0.001 0.000 0.235 210 D C -1.417 174.918 176.300 0.059 0.000 1.149 210 D CA -1.960 52.116 54.000 0.126 0.000 0.850 210 D CB 1.291 42.036 40.800 -0.092 0.000 1.061 210 D HN 0.096 nan 8.370 nan 0.000 0.487 211 P HA -0.108 nan 4.420 nan 0.000 0.221 211 P C 0.313 177.602 177.300 -0.017 0.000 1.145 211 P CA 0.720 63.829 63.100 0.014 0.000 0.795 211 P CB 0.495 32.201 31.700 0.010 0.000 0.775 212 N N -0.078 118.593 118.700 -0.049 0.000 2.251 212 N HA 0.049 4.789 4.740 0.001 0.000 0.217 212 N C 0.024 175.467 175.510 -0.111 0.000 1.124 212 N CA 0.170 53.181 53.050 -0.064 0.000 0.843 212 N CB 0.323 38.778 38.487 -0.054 0.000 1.024 212 N HN 0.213 nan 8.380 nan 0.000 0.501 213 E N 1.038 121.127 120.200 -0.185 0.000 2.114 213 E HA 0.381 4.732 4.350 0.001 0.000 0.266 213 E C 0.664 177.153 176.600 -0.185 0.000 0.896 213 E CA -0.314 55.900 56.400 -0.311 0.000 0.750 213 E CB 0.898 30.114 29.700 -0.808 0.000 1.121 213 E HN 0.126 nan 8.360 nan 0.000 0.413 214 K N 4.356 124.702 120.400 -0.090 0.000 2.305 214 K HA 0.137 4.458 4.320 0.001 0.000 0.199 214 K C 0.900 177.518 176.600 0.030 0.000 1.047 214 K CA 0.764 57.042 56.287 -0.015 0.000 0.976 214 K CB -0.347 32.147 32.500 -0.011 0.000 0.765 214 K HN 0.462 nan 8.250 nan 0.000 0.474 215 R N 1.240 121.752 120.500 0.021 0.000 2.615 215 R HA 0.156 4.497 4.340 0.001 0.000 0.270 215 R C -0.644 175.799 176.300 0.238 0.000 1.081 215 R CA -0.724 55.435 56.100 0.099 0.000 1.154 215 R CB 0.424 30.773 30.300 0.082 0.000 1.063 215 R HN 0.297 nan 8.270 nan 0.000 0.519 216 D N 1.935 122.498 120.400 0.272 0.000 2.417 216 D HA 0.000 4.641 4.640 0.001 0.000 0.250 216 D C -0.402 176.237 176.300 0.565 0.000 1.166 216 D CA 0.684 54.925 54.000 0.401 0.000 0.881 216 D CB 0.355 41.363 40.800 0.346 0.000 1.164 216 D HN 0.535 nan 8.370 nan 0.000 0.467 217 H N 1.363 120.533 119.070 0.167 0.000 2.933 217 H HA 0.558 5.115 4.556 0.001 0.000 0.310 217 H C -1.550 173.229 175.328 -0.916 0.000 1.351 217 H CA -1.145 54.752 56.048 -0.252 0.000 1.137 217 H CB 1.084 30.771 29.762 -0.124 0.000 1.853 217 H HN 0.409 nan 8.280 nan 0.000 0.539 218 M N 2.033 121.067 119.600 -0.944 0.000 2.284 218 M HA 0.418 4.898 4.480 0.001 0.000 0.281 218 M C -2.142 174.054 176.300 -0.172 0.000 1.083 218 M CA -0.690 54.186 55.300 -0.707 0.000 0.965 218 M CB 1.930 33.960 32.600 -0.949 0.000 1.717 218 M HN 0.370 nan 8.290 nan 0.000 0.479 219 V N 5.293 125.167 119.914 -0.066 0.000 2.394 219 V HA 0.600 4.721 4.120 0.001 0.000 0.282 219 V C -0.846 175.232 176.094 -0.026 0.000 1.031 219 V CA -0.655 61.632 62.300 -0.022 0.000 0.881 219 V CB 1.508 33.337 31.823 0.011 0.000 0.982 219 V HN 0.758 nan 8.190 nan 0.000 0.451 220 L N 6.248 127.451 121.223 -0.034 0.000 2.386 220 L HA 0.779 5.119 4.340 0.001 0.000 0.271 220 L C -1.219 175.588 176.870 -0.106 0.000 0.993 220 L CA -0.529 54.285 54.840 -0.043 0.000 0.819 220 L CB 1.832 43.933 42.059 0.070 0.000 1.294 220 L HN 0.598 nan 8.230 nan 0.000 0.414 221 L N 3.963 125.105 121.223 -0.135 0.000 2.356 221 L HA 0.694 5.034 4.340 0.001 0.000 0.277 221 L C -1.037 175.681 176.870 -0.253 0.000 0.996 221 L CA 0.080 54.788 54.840 -0.220 0.000 0.822 221 L CB 1.648 43.591 42.059 -0.193 0.000 1.256 221 L HN 0.825 nan 8.230 nan 0.000 0.413 222 E N 3.892 123.878 120.200 -0.357 0.000 2.293 222 E HA 0.532 4.883 4.350 0.001 0.000 0.270 222 E C -1.914 174.443 176.600 -0.406 0.000 0.879 222 E CA -0.557 55.680 56.400 -0.273 0.000 0.756 222 E CB 1.543 31.152 29.700 -0.152 0.000 1.208 222 E HN 0.584 nan 8.360 nan 0.000 0.428 223 F N 3.031 122.972 119.950 -0.013 0.000 2.507 223 F HA 0.470 4.998 4.527 0.001 0.000 0.328 223 F C -0.890 174.901 175.800 -0.015 0.000 1.136 223 F CA -0.837 57.157 58.000 -0.010 0.000 0.930 223 F CB 1.887 40.883 39.000 -0.007 0.000 1.166 223 F HN 0.159 nan 8.300 nan 0.000 0.436 224 V N 2.130 122.155 119.914 0.185 0.000 2.638 224 V HA 0.677 4.798 4.120 0.001 0.000 0.306 224 V C -0.399 175.713 176.094 0.029 0.000 1.052 224 V CA -0.713 61.628 62.300 0.067 0.000 0.885 224 V CB 2.173 34.002 31.823 0.011 0.000 0.999 224 V HN 0.793 nan 8.190 nan 0.000 0.424 225 T N 1.077 115.607 114.554 -0.040 0.000 2.906 225 T HA 0.918 5.269 4.350 0.001 0.000 0.295 225 T C -0.444 174.108 174.700 -0.247 0.000 1.075 225 T CA -0.514 61.517 62.100 -0.115 0.000 1.005 225 T CB 2.207 71.022 68.868 -0.088 0.000 1.136 225 T HN 1.147 nan 8.240 nan 0.000 0.498 226 A N 0.544 123.106 122.820 -0.430 0.000 2.320 226 A HA 1.038 5.359 4.320 0.001 0.000 0.334 226 A C 0.032 177.296 177.584 -0.533 0.000 1.147 226 A CA -0.378 51.286 52.037 -0.621 0.000 0.820 226 A CB 0.935 19.118 19.000 -1.361 0.000 1.218 226 A HN 1.833 nan 8.150 nan 0.000 0.482 227 A N -0.595 121.814 122.820 -0.685 0.000 2.515 227 A HA 0.830 5.151 4.320 0.001 0.000 0.299 227 A C 0.515 177.634 177.584 -0.775 0.000 1.179 227 A CA -0.022 51.622 52.037 -0.655 0.000 0.656 227 A CB 0.071 18.712 19.000 -0.597 0.000 1.306 227 A HN 2.625 nan 8.150 nan 0.000 0.459 228 G N -1.509 107.066 108.800 -0.375 0.000 2.231 228 G HA2 -0.065 3.896 3.960 0.001 0.000 0.206 228 G HA3 -0.065 3.896 3.960 0.001 0.000 0.206 228 G C -0.085 174.839 174.900 0.040 0.000 0.996 228 G CA 0.173 45.254 45.100 -0.032 0.000 0.645 228 G HN 1.081 nan 8.290 nan 0.000 0.498 229 I N 2.554 123.124 120.570 -0.001 0.000 2.436 229 I HA 0.417 4.588 4.170 0.001 0.000 0.289 229 I C 0.693 176.899 176.117 0.148 0.000 1.010 229 I CA -0.536 60.781 61.300 0.028 0.000 1.098 229 I CB 2.069 40.006 38.000 -0.105 0.000 1.266 229 I HN 0.225 nan 8.210 nan 0.000 0.434 230 T N 1.561 116.143 114.554 0.048 0.000 2.910 230 T HA 0.169 4.520 4.350 0.001 0.000 0.293 230 T C 0.053 174.587 174.700 -0.277 0.000 1.015 230 T CA -0.470 61.597 62.100 -0.055 0.000 1.094 230 T CB 1.034 69.887 68.868 -0.026 0.000 0.968 230 T HN 0.438 nan 8.240 nan 0.000 0.521 231 H N 1.751 120.371 119.070 -0.751 0.000 2.886 231 H HA 0.275 4.832 4.556 0.001 0.000 0.329 231 H C 1.184 176.343 175.328 -0.282 0.000 1.044 231 H CA 0.477 56.039 56.048 -0.810 0.000 1.456 231 H CB 0.188 29.536 29.762 -0.690 0.000 1.464 231 H HN 0.984 nan 8.280 nan 0.000 0.573 232 G N 0.000 108.744 108.800 -0.093 0.000 5.446 232 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 232 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 232 G CA 0.000 45.123 45.100 0.039 0.000 0.502 232 G HN 0.000 nan 8.290 nan 0.000 0.925