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 3njs_1_A DATA FIRST_RESID 1 DATA SEQUENCE DVSFRLSGAD PSSYGMFIKD LRNALPHTEK VYNIPLLLPS VSGAGRYLLM DATA SEQUENCE HLFNYDGNTI TVAVDVTNVY IMGYLALTTS YFFNEPAADL ASQYVFRSAR DATA SEQUENCE RKITLPYSGN YERLQIAAGK PREKIPIGLP ALDTAISTLL HYDSTAAAGA DATA SEQUENCE LLVLIQTTAE AARFKYIEQQ IQERAYRDEV PSSATISLEN SWSGLSKQIQ DATA SEQUENCE LAQGNNGVFR TPTVLVDSKG NRVQITNVTS NVVTSNIQLL LNTKNI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.437 176.300 0.229 0.000 2.045 1 D CA 0.000 54.130 54.000 0.216 0.000 0.868 1 D CB 0.000 41.025 40.800 0.376 0.000 0.688 2 V N -2.019 118.052 119.914 0.261 0.000 2.864 2 V HA 0.999 5.107 4.120 -0.019 0.000 0.314 2 V C -0.382 175.947 176.094 0.392 0.000 1.073 2 V CA -0.410 62.074 62.300 0.307 0.000 0.956 2 V CB 1.987 33.989 31.823 0.299 0.000 1.023 2 V HN 0.530 nan 8.190 nan 0.000 0.435 3 S N 2.340 118.278 115.700 0.396 0.000 2.588 3 S HA 0.908 5.367 4.470 -0.019 0.000 0.275 3 S C -1.357 173.398 174.600 0.259 0.000 1.130 3 S CA -0.406 58.004 58.200 0.350 0.000 0.855 3 S CB 2.001 65.410 63.200 0.349 0.000 1.116 3 S HN 1.137 nan 8.310 nan 0.000 0.472 4 F N 1.428 121.314 119.950 -0.107 0.000 2.615 4 F HA 0.587 5.101 4.527 -0.022 0.000 0.312 4 F C -1.434 174.346 175.800 -0.033 0.000 1.119 4 F CA -0.737 57.096 58.000 -0.278 0.000 0.979 4 F CB 1.373 39.763 39.000 -1.017 0.000 1.266 4 F HN 0.557 nan 8.300 nan 0.000 0.444 5 R N 5.872 125.973 120.500 -0.665 0.000 2.561 5 R HA 0.497 4.825 4.340 -0.019 0.000 0.297 5 R C -0.202 175.587 176.300 -0.852 0.000 0.969 5 R CA -0.849 54.935 56.100 -0.526 0.000 0.879 5 R CB 2.205 32.279 30.300 -0.378 0.000 1.178 5 R HN 0.688 nan 8.270 nan 0.000 0.445 6 L N 0.797 121.696 121.223 -0.539 0.000 2.418 6 L HA 0.076 4.404 4.340 -0.019 0.000 0.218 6 L C 0.971 177.779 176.870 -0.103 0.000 1.125 6 L CA 0.987 55.612 54.840 -0.359 0.000 0.835 6 L CB 0.173 42.154 42.059 -0.129 0.000 0.953 6 L HN 0.482 nan 8.230 nan 0.000 0.454 7 S N -0.041 115.566 115.700 -0.155 0.000 2.465 7 S HA 0.368 4.826 4.470 -0.019 0.000 0.280 7 S C 1.251 175.799 174.600 -0.086 0.000 1.232 7 S CA 0.402 58.504 58.200 -0.164 0.000 1.066 7 S CB -0.011 62.963 63.200 -0.377 0.000 0.929 7 S HN 0.612 nan 8.310 nan 0.000 0.494 8 G N 3.208 112.035 108.800 0.045 0.000 2.184 8 G HA2 -0.199 3.750 3.960 -0.019 0.000 0.264 8 G HA3 -0.199 3.750 3.960 -0.019 0.000 0.264 8 G C 0.283 175.234 174.900 0.085 0.000 0.975 8 G CA 0.087 45.222 45.100 0.059 0.000 0.642 8 G HN 1.338 nan 8.290 nan 0.000 0.536 9 A N 0.419 123.279 122.820 0.067 0.000 2.462 9 A HA 0.574 4.882 4.320 -0.019 0.000 0.243 9 A C 0.477 178.174 177.584 0.189 0.000 1.076 9 A CA 0.991 53.105 52.037 0.128 0.000 0.773 9 A CB 0.353 19.382 19.000 0.047 0.000 1.010 9 A HN 1.140 nan 8.150 nan 0.000 0.493 10 D N 0.948 121.478 120.400 0.217 0.000 2.664 10 D HA 0.435 5.063 4.640 -0.019 0.000 0.292 10 D C -2.749 173.640 176.300 0.150 0.000 1.214 10 D CA -1.581 52.517 54.000 0.163 0.000 0.932 10 D CB -0.005 40.945 40.800 0.250 0.000 1.420 10 D HN 0.088 nan 8.370 nan 0.000 0.471 11 P HA -0.158 nan 4.420 nan 0.000 0.217 11 P C 1.421 178.823 177.300 0.171 0.000 1.148 11 P CA 1.891 65.064 63.100 0.121 0.000 0.828 11 P CB 0.226 31.976 31.700 0.082 0.000 0.783 12 S N -0.484 115.306 115.700 0.150 0.000 2.344 12 S HA -0.156 4.302 4.470 -0.019 0.000 0.217 12 S C 2.160 176.849 174.600 0.149 0.000 1.033 12 S CA 2.107 60.383 58.200 0.128 0.000 1.017 12 S CB -1.095 62.173 63.200 0.113 0.000 0.941 12 S HN 0.267 nan 8.310 nan 0.000 0.430 13 S N 0.116 115.942 115.700 0.210 0.000 2.400 13 S HA -0.179 4.279 4.470 -0.019 0.000 0.232 13 S C 1.809 176.587 174.600 0.297 0.000 1.025 13 S CA 1.446 59.810 58.200 0.274 0.000 0.993 13 S CB -0.991 62.415 63.200 0.342 0.000 0.808 13 S HN 0.691 nan 8.310 nan 0.000 0.478 14 Y N 3.045 123.432 120.300 0.146 0.000 2.145 14 Y HA 0.080 4.619 4.550 -0.018 0.000 0.286 14 Y C 2.529 178.374 175.900 -0.092 0.000 1.145 14 Y CA 1.098 59.109 58.100 -0.147 0.000 1.148 14 Y CB -1.142 37.263 38.460 -0.093 0.000 0.981 14 Y HN 0.255 nan 8.280 nan 0.000 0.507 15 G N 0.278 108.987 108.800 -0.152 0.000 2.440 15 G HA2 -0.288 3.660 3.960 -0.019 0.000 0.218 15 G HA3 -0.288 3.660 3.960 -0.019 0.000 0.218 15 G C 1.682 176.452 174.900 -0.215 0.000 1.154 15 G CA 1.279 46.240 45.100 -0.231 0.000 0.767 15 G HN 0.452 nan 8.290 nan 0.000 0.552 16 M N -0.416 119.139 119.600 -0.076 0.000 2.108 16 M HA 0.005 4.473 4.480 -0.019 0.000 0.261 16 M C 2.362 178.636 176.300 -0.043 0.000 1.066 16 M CA 1.386 56.670 55.300 -0.027 0.000 1.107 16 M CB -0.424 32.212 32.600 0.060 0.000 1.356 16 M HN 0.319 nan 8.290 nan 0.000 0.406 17 F N 1.589 121.428 119.950 -0.184 0.000 2.134 17 F HA -0.208 4.308 4.527 -0.019 0.000 0.299 17 F C 1.954 177.589 175.800 -0.274 0.000 1.097 17 F CA 1.358 59.239 58.000 -0.199 0.000 1.264 17 F CB -0.380 38.420 39.000 -0.334 0.000 1.001 17 F HN -0.026 nan 8.300 nan 0.000 0.479 18 I N 1.124 121.134 120.570 -0.932 0.000 2.286 18 I HA -0.252 3.906 4.170 -0.019 0.000 0.248 18 I C 2.436 178.232 176.117 -0.535 0.000 1.115 18 I CA 1.441 62.179 61.300 -0.936 0.000 1.392 18 I CB -1.514 36.010 38.000 -0.794 0.000 1.065 18 I HN 0.286 nan 8.210 nan 0.000 0.418 19 K N 0.999 121.187 120.400 -0.352 0.000 2.057 19 K HA -0.218 4.090 4.320 -0.019 0.000 0.207 19 K C 1.656 178.153 176.600 -0.172 0.000 1.049 19 K CA 1.838 58.002 56.287 -0.204 0.000 0.931 19 K CB 0.045 32.471 32.500 -0.122 0.000 0.714 19 K HN 0.164 nan 8.250 nan 0.000 0.440 20 D N 0.902 121.202 120.400 -0.167 0.000 2.084 20 D HA -0.180 4.449 4.640 -0.019 0.000 0.194 20 D C 1.851 178.074 176.300 -0.129 0.000 0.990 20 D CA 0.899 54.848 54.000 -0.085 0.000 0.826 20 D CB -0.419 40.388 40.800 0.013 0.000 0.971 20 D HN 0.146 nan 8.370 nan 0.000 0.453 21 L N 1.246 122.294 121.223 -0.291 0.000 2.021 21 L HA -0.228 4.100 4.340 -0.019 0.000 0.215 21 L C 2.088 178.854 176.870 -0.174 0.000 1.074 21 L CA 1.841 56.513 54.840 -0.279 0.000 0.760 21 L CB -0.428 41.296 42.059 -0.558 0.000 0.889 21 L HN -0.091 nan 8.230 nan 0.000 0.433 22 R N -0.492 119.891 120.500 -0.195 0.000 2.073 22 R HA -0.121 4.207 4.340 -0.019 0.000 0.234 22 R C 2.079 178.343 176.300 -0.060 0.000 1.134 22 R CA 1.904 57.926 56.100 -0.129 0.000 0.952 22 R CB -0.510 29.706 30.300 -0.140 0.000 0.850 22 R HN 0.597 nan 8.270 nan 0.000 0.433 23 N N 0.011 118.682 118.700 -0.048 0.000 2.381 23 N HA -0.098 4.630 4.740 -0.019 0.000 0.182 23 N C 1.470 176.993 175.510 0.021 0.000 1.025 23 N CA 0.561 53.613 53.050 0.003 0.000 0.888 23 N CB 0.051 38.538 38.487 -0.001 0.000 0.965 23 N HN 0.231 nan 8.380 nan 0.000 0.438 24 A N 0.914 123.737 122.820 0.006 0.000 2.066 24 A HA 0.056 4.365 4.320 -0.019 0.000 0.218 24 A C 0.816 178.415 177.584 0.025 0.000 1.157 24 A CA 0.374 52.424 52.037 0.021 0.000 0.670 24 A CB -0.186 18.831 19.000 0.029 0.000 0.804 24 A HN 0.133 nan 8.150 nan 0.000 0.453 25 L N 2.004 123.243 121.223 0.027 0.000 2.360 25 L HA 0.278 4.606 4.340 -0.019 0.000 0.276 25 L C -2.043 174.880 176.870 0.090 0.000 1.121 25 L CA -1.773 53.091 54.840 0.040 0.000 0.845 25 L CB 0.612 42.688 42.059 0.029 0.000 1.143 25 L HN 0.181 nan 8.230 nan 0.000 0.452 26 P HA 0.351 nan 4.420 nan 0.000 0.281 26 P C -1.374 175.982 177.300 0.093 0.000 1.264 26 P CA -0.177 62.936 63.100 0.022 0.000 0.824 26 P CB 1.469 33.141 31.700 -0.046 0.000 1.092 27 H N -2.036 117.016 119.070 -0.030 0.000 3.024 27 H HA 0.262 4.806 4.556 -0.020 0.000 0.324 27 H C -0.727 174.583 175.328 -0.029 0.000 1.347 27 H CA -0.617 55.413 56.048 -0.030 0.000 1.182 27 H CB 0.517 30.265 29.762 -0.023 0.000 1.889 27 H HN 0.399 nan 8.280 nan 0.000 0.528 28 T N -1.696 112.847 114.554 -0.018 0.000 2.975 28 T HA 0.220 4.558 4.350 -0.019 0.000 0.261 28 T C 0.391 175.109 174.700 0.030 0.000 0.984 28 T CA 0.012 62.075 62.100 -0.062 0.000 0.911 28 T CB 1.126 69.962 68.868 -0.052 0.000 1.127 28 T HN 0.572 nan 8.240 nan 0.000 0.514 29 E N 0.551 120.817 120.200 0.109 0.000 2.367 29 E HA 0.511 4.849 4.350 -0.019 0.000 0.273 29 E C -1.612 175.045 176.600 0.095 0.000 0.903 29 E CA -0.842 55.602 56.400 0.073 0.000 0.764 29 E CB 1.713 31.420 29.700 0.013 0.000 1.252 29 E HN 0.080 nan 8.360 nan 0.000 0.446 30 K N 1.784 122.204 120.400 0.034 0.000 2.270 30 K HA 0.465 4.773 4.320 -0.019 0.000 0.255 30 K C -1.310 175.260 176.600 -0.050 0.000 0.936 30 K CA -0.853 55.426 56.287 -0.014 0.000 0.809 30 K CB 2.312 34.807 32.500 -0.007 0.000 1.131 30 K HN 0.204 nan 8.250 nan 0.000 0.427 31 V N 4.359 124.243 119.914 -0.050 0.000 2.334 31 V HA 0.153 4.261 4.120 -0.019 0.000 0.281 31 V C -0.705 175.395 176.094 0.010 0.000 1.016 31 V CA -0.575 61.664 62.300 -0.101 0.000 0.832 31 V CB 0.141 31.928 31.823 -0.061 0.000 0.999 31 V HN 0.785 nan 8.190 nan 0.000 0.439 32 Y N 4.245 124.552 120.300 0.011 0.000 3.589 32 Y HA -0.259 4.279 4.550 -0.020 0.000 0.218 32 Y C 1.339 177.244 175.900 0.010 0.000 1.234 32 Y CA 0.878 58.988 58.100 0.016 0.000 1.576 32 Y CB -1.948 36.530 38.460 0.031 0.000 1.487 32 Y HN 1.014 nan 8.280 nan 0.000 0.616 33 N N -1.170 117.580 118.700 0.084 0.000 2.925 33 N HA -0.211 4.518 4.740 -0.019 0.000 0.244 33 N C -0.717 174.806 175.510 0.022 0.000 1.000 33 N CA 1.328 54.407 53.050 0.049 0.000 0.895 33 N CB -1.129 37.397 38.487 0.066 0.000 1.119 33 N HN 0.625 nan 8.380 nan 0.000 0.569 34 I N 0.812 121.394 120.570 0.020 0.000 2.362 34 I HA 0.364 4.522 4.170 -0.019 0.000 0.289 34 I C -2.088 173.973 176.117 -0.093 0.000 0.994 34 I CA -2.083 59.206 61.300 -0.019 0.000 1.158 34 I CB 1.708 39.727 38.000 0.032 0.000 1.315 34 I HN -0.137 nan 8.210 nan 0.000 0.451 35 P HA -0.073 nan 4.420 nan 0.000 0.261 35 P C -0.846 176.345 177.300 -0.182 0.000 1.173 35 P CA 0.003 62.852 63.100 -0.418 0.000 0.760 35 P CB 0.374 31.705 31.700 -0.615 0.000 0.783 36 L N 5.385 126.549 121.223 -0.098 0.000 2.272 36 L HA 0.321 4.649 4.340 -0.019 0.000 0.289 36 L C -0.751 176.131 176.870 0.021 0.000 1.032 36 L CA -0.360 54.464 54.840 -0.027 0.000 0.810 36 L CB 0.415 42.464 42.059 -0.017 0.000 1.205 36 L HN 0.203 nan 8.230 nan 0.000 0.422 37 L N 5.638 126.866 121.223 0.009 0.000 2.416 37 L HA 0.189 4.518 4.340 -0.019 0.000 0.272 37 L C 0.194 177.063 176.870 -0.001 0.000 1.161 37 L CA -0.281 54.575 54.840 0.026 0.000 0.845 37 L CB 0.425 42.508 42.059 0.040 0.000 1.119 37 L HN 0.580 nan 8.230 nan 0.000 0.464 38 L N 4.576 125.799 121.223 0.001 0.000 2.499 38 L HA -0.044 4.285 4.340 -0.019 0.000 0.281 38 L C -1.292 175.550 176.870 -0.046 0.000 1.234 38 L CA -1.071 53.754 54.840 -0.024 0.000 0.839 38 L CB -0.054 41.983 42.059 -0.035 0.000 1.104 38 L HN 0.477 nan 8.230 nan 0.000 0.500 39 P HA -0.074 nan 4.420 nan 0.000 0.217 39 P C -0.415 176.848 177.300 -0.061 0.000 1.150 39 P CA 0.881 63.948 63.100 -0.055 0.000 0.832 39 P CB 0.316 31.986 31.700 -0.048 0.000 0.787 40 S N -3.679 111.982 115.700 -0.065 0.000 2.597 40 S HA 0.477 4.935 4.470 -0.019 0.000 0.274 40 S C -1.364 173.179 174.600 -0.095 0.000 1.132 40 S CA -0.896 57.257 58.200 -0.079 0.000 0.835 40 S CB 1.162 64.323 63.200 -0.066 0.000 1.092 40 S HN -0.225 nan 8.310 nan 0.000 0.457 41 V N 0.968 120.803 119.914 -0.132 0.000 2.709 41 V HA 0.748 4.856 4.120 -0.019 0.000 0.308 41 V C -0.115 175.863 176.094 -0.192 0.000 1.062 41 V CA -0.591 61.614 62.300 -0.157 0.000 0.901 41 V CB 2.066 33.776 31.823 -0.188 0.000 1.003 41 V HN 0.976 nan 8.190 nan 0.000 0.425 42 S N 2.168 117.767 115.700 -0.168 0.000 2.508 42 S HA 0.776 5.235 4.470 -0.019 0.000 0.284 42 S C 0.471 174.918 174.600 -0.255 0.000 1.192 42 S CA 0.726 58.821 58.200 -0.174 0.000 1.070 42 S CB 1.107 64.245 63.200 -0.103 0.000 1.004 42 S HN 1.796 nan 8.310 nan 0.000 0.493 43 G N 2.738 111.316 108.800 -0.370 0.000 2.542 43 G HA2 -0.113 3.836 3.960 -0.019 0.000 0.235 43 G HA3 -0.113 3.836 3.960 -0.019 0.000 0.235 43 G C 0.877 175.257 174.900 -0.866 0.000 1.286 43 G CA 0.027 44.750 45.100 -0.629 0.000 0.904 43 G HN 1.320 nan 8.290 nan 0.000 0.577 44 A N -0.483 121.976 122.820 -0.602 0.000 2.067 44 A HA 0.342 4.650 4.320 -0.019 0.000 0.219 44 A C 2.742 180.220 177.584 -0.176 0.000 1.158 44 A CA 2.356 54.241 52.037 -0.254 0.000 0.661 44 A CB -0.851 18.150 19.000 0.002 0.000 0.801 44 A HN 2.294 nan 8.150 nan 0.000 0.452 45 G N -0.849 107.817 108.800 -0.224 0.000 2.679 45 G HA2 -0.154 3.795 3.960 -0.019 0.000 0.212 45 G HA3 -0.154 3.795 3.960 -0.019 0.000 0.212 45 G C 1.488 176.228 174.900 -0.266 0.000 1.137 45 G CA 0.646 45.641 45.100 -0.175 0.000 0.787 45 G HN 0.555 nan 8.290 nan 0.000 0.534 46 R N -0.794 119.403 120.500 -0.504 0.000 2.280 46 R HA 0.034 4.363 4.340 -0.019 0.000 0.207 46 R C -0.395 175.455 176.300 -0.751 0.000 1.043 46 R CA 0.336 56.018 56.100 -0.697 0.000 1.006 46 R CB -0.066 29.628 30.300 -1.009 0.000 0.885 46 R HN 0.351 nan 8.270 nan 0.000 0.467 47 Y N 0.043 120.311 120.300 -0.054 0.000 2.364 47 Y HA 0.325 4.864 4.550 -0.019 0.000 0.340 47 Y C -0.421 175.480 175.900 0.002 0.000 0.975 47 Y CA -1.577 56.517 58.100 -0.011 0.000 1.089 47 Y CB 1.513 39.964 38.460 -0.016 0.000 1.192 47 Y HN -0.136 nan 8.280 nan 0.000 0.454 48 L N 4.548 125.875 121.223 0.173 0.000 2.295 48 L HA 0.608 4.936 4.340 -0.019 0.000 0.285 48 L C -1.385 175.565 176.870 0.133 0.000 1.035 48 L CA -0.524 54.390 54.840 0.123 0.000 0.806 48 L CB 0.755 42.871 42.059 0.096 0.000 1.214 48 L HN 0.581 nan 8.230 nan 0.000 0.426 49 L N 6.193 127.475 121.223 0.098 0.000 2.275 49 L HA 0.477 4.805 4.340 -0.019 0.000 0.288 49 L C -0.302 176.533 176.870 -0.060 0.000 1.046 49 L CA -0.281 54.581 54.840 0.036 0.000 0.805 49 L CB 1.286 43.353 42.059 0.014 0.000 1.193 49 L HN 0.636 nan 8.230 nan 0.000 0.426 50 M N 3.483 123.051 119.600 -0.054 0.000 2.149 50 M HA 0.367 4.835 4.480 -0.019 0.000 0.342 50 M C -0.782 175.419 176.300 -0.165 0.000 1.068 50 M CA -0.528 54.773 55.300 0.002 0.000 0.991 50 M CB 1.249 33.946 32.600 0.162 0.000 1.596 50 M HN 0.439 nan 8.290 nan 0.000 0.439 51 H N 5.076 124.223 119.070 0.129 0.000 2.552 51 H HA 0.508 5.052 4.556 -0.020 0.000 0.311 51 H C -0.856 174.458 175.328 -0.023 0.000 1.071 51 H CA -0.185 55.871 56.048 0.013 0.000 1.307 51 H CB 1.033 30.862 29.762 0.112 0.000 1.416 51 H HN 0.570 nan 8.280 nan 0.000 0.464 52 L N 4.175 125.320 121.223 -0.130 0.000 2.365 52 L HA 0.393 4.721 4.340 -0.019 0.000 0.273 52 L C -0.787 175.899 176.870 -0.306 0.000 1.000 52 L CA -0.733 54.049 54.840 -0.097 0.000 0.819 52 L CB 1.326 43.340 42.059 -0.074 0.000 1.284 52 L HN 0.358 nan 8.230 nan 0.000 0.418 53 F N 1.605 121.488 119.950 -0.111 0.000 2.467 53 F HA 0.354 4.870 4.527 -0.019 0.000 0.336 53 F C 0.495 176.209 175.800 -0.142 0.000 1.123 53 F CA -1.044 56.884 58.000 -0.119 0.000 0.964 53 F CB 1.386 40.306 39.000 -0.134 0.000 1.136 53 F HN 0.518 nan 8.300 nan 0.000 0.447 54 N N 1.672 120.394 118.700 0.036 0.000 2.327 54 N HA -0.040 4.688 4.740 -0.019 0.000 0.257 54 N C 0.921 176.463 175.510 0.054 0.000 1.281 54 N CA -0.372 52.694 53.050 0.027 0.000 0.942 54 N CB -0.038 38.458 38.487 0.014 0.000 1.199 54 N HN 0.664 nan 8.380 nan 0.000 0.532 55 Y N -0.594 119.685 120.300 -0.036 0.000 2.241 55 Y HA -0.208 4.330 4.550 -0.020 0.000 0.286 55 Y C 0.982 176.873 175.900 -0.016 0.000 1.166 55 Y CA 2.009 60.089 58.100 -0.033 0.000 1.203 55 Y CB -0.132 38.313 38.460 -0.025 0.000 0.977 55 Y HN 0.527 nan 8.280 nan 0.000 0.529 56 D N -0.997 119.427 120.400 0.040 0.000 2.347 56 D HA 0.078 4.707 4.640 -0.019 0.000 0.215 56 D C 1.854 178.126 176.300 -0.046 0.000 0.976 56 D CA 1.307 55.298 54.000 -0.016 0.000 0.884 56 D CB -0.058 40.777 40.800 0.058 0.000 0.915 56 D HN 0.523 nan 8.370 nan 0.000 0.526 57 G N 0.532 109.328 108.800 -0.008 0.000 2.179 57 G HA2 -0.234 3.714 3.960 -0.019 0.000 0.220 57 G HA3 -0.234 3.714 3.960 -0.019 0.000 0.220 57 G C 0.252 175.255 174.900 0.173 0.000 0.990 57 G CA -0.446 44.701 45.100 0.078 0.000 0.646 57 G HN 0.157 nan 8.290 nan 0.000 0.517 58 N N 0.491 119.232 118.700 0.068 0.000 2.482 58 N HA 0.580 5.309 4.740 -0.019 0.000 0.260 58 N C 0.063 175.508 175.510 -0.108 0.000 1.236 58 N CA 0.923 53.971 53.050 -0.003 0.000 0.938 58 N CB 1.406 39.870 38.487 -0.038 0.000 1.128 58 N HN 0.297 nan 8.380 nan 0.000 0.448 59 T N -0.007 114.403 114.554 -0.241 0.000 2.903 59 T HA 0.728 5.067 4.350 -0.019 0.000 0.299 59 T C -0.818 173.685 174.700 -0.328 0.000 1.093 59 T CA -0.790 61.010 62.100 -0.501 0.000 1.002 59 T CB 0.481 68.726 68.868 -1.039 0.000 1.127 59 T HN 0.424 nan 8.240 nan 0.000 0.488 60 I N 0.305 120.686 120.570 -0.315 0.000 2.785 60 I HA 0.772 4.930 4.170 -0.019 0.000 0.302 60 I C -0.793 175.212 176.117 -0.187 0.000 1.069 60 I CA -0.826 60.348 61.300 -0.209 0.000 1.045 60 I CB 2.635 40.517 38.000 -0.197 0.000 1.236 60 I HN 0.427 nan 8.210 nan 0.000 0.429 61 T N 4.180 118.638 114.554 -0.160 0.000 2.786 61 T HA 0.534 4.872 4.350 -0.019 0.000 0.283 61 T C -0.343 174.330 174.700 -0.044 0.000 0.992 61 T CA -0.431 61.593 62.100 -0.127 0.000 0.954 61 T CB 1.627 70.458 68.868 -0.062 0.000 0.934 61 T HN 0.415 nan 8.240 nan 0.000 0.440 62 V N 2.784 122.727 119.914 0.049 0.000 2.435 62 V HA 0.723 4.831 4.120 -0.019 0.000 0.290 62 V C 0.337 176.591 176.094 0.267 0.000 1.030 62 V CA -1.024 61.383 62.300 0.178 0.000 0.881 62 V CB 1.359 33.257 31.823 0.126 0.000 0.983 62 V HN 1.051 nan 8.190 nan 0.000 0.445 63 A N 5.027 128.072 122.820 0.375 0.000 2.274 63 A HA 0.769 5.078 4.320 -0.019 0.000 0.309 63 A C -0.543 177.199 177.584 0.263 0.000 1.226 63 A CA -0.390 51.811 52.037 0.274 0.000 0.853 63 A CB 0.838 19.921 19.000 0.139 0.000 1.146 63 A HN 0.667 nan 8.150 nan 0.000 0.518 64 V N 2.818 122.885 119.914 0.256 0.000 2.555 64 V HA 0.256 4.364 4.120 -0.019 0.000 0.302 64 V C -0.266 176.007 176.094 0.298 0.000 1.038 64 V CA -0.795 61.660 62.300 0.259 0.000 0.887 64 V CB 1.926 33.859 31.823 0.183 0.000 0.991 64 V HN 0.940 nan 8.190 nan 0.000 0.434 65 D N 3.109 123.692 120.400 0.305 0.000 2.352 65 D HA 0.061 4.689 4.640 -0.019 0.000 0.245 65 D C 1.136 177.483 176.300 0.079 0.000 1.224 65 D CA -0.117 54.022 54.000 0.231 0.000 0.879 65 D CB 1.840 42.782 40.800 0.236 0.000 1.057 65 D HN 0.497 nan 8.370 nan 0.000 0.491 66 V N 2.447 122.368 119.914 0.010 0.000 3.186 66 V HA -0.152 3.957 4.120 -0.019 0.000 0.270 66 V C 1.759 177.841 176.094 -0.020 0.000 1.149 66 V CA 2.022 64.318 62.300 -0.007 0.000 1.160 66 V CB -1.206 30.599 31.823 -0.030 0.000 0.758 66 V HN 0.640 nan 8.190 nan 0.000 0.516 67 T N -1.001 113.526 114.554 -0.046 0.000 3.035 67 T HA 0.027 4.365 4.350 -0.019 0.000 0.259 67 T C 1.383 176.061 174.700 -0.036 0.000 1.078 67 T CA 1.108 63.178 62.100 -0.051 0.000 1.132 67 T CB -0.358 68.461 68.868 -0.082 0.000 0.900 67 T HN 0.693 nan 8.240 nan 0.000 0.480 68 N N 0.015 118.673 118.700 -0.070 0.000 2.166 68 N HA 0.148 4.876 4.740 -0.019 0.000 0.222 68 N C 0.261 175.757 175.510 -0.025 0.000 1.282 68 N CA 0.420 53.407 53.050 -0.106 0.000 0.890 68 N CB 0.459 38.568 38.487 -0.631 0.000 1.114 68 N HN 0.311 nan 8.380 nan 0.000 0.494 69 V N 0.574 120.488 119.914 -0.000 0.000 6.086 69 V HA -0.251 3.858 4.120 -0.019 0.000 0.331 69 V C -0.875 175.366 176.094 0.246 0.000 0.467 69 V CA 0.462 62.792 62.300 0.050 0.000 0.678 69 V CB -2.991 28.769 31.823 -0.105 0.000 0.318 69 V HN 0.423 nan 8.190 nan 0.000 1.180 70 Y N 0.465 120.814 120.300 0.082 0.000 2.323 70 Y HA 0.577 5.117 4.550 -0.017 0.000 0.331 70 Y C 0.915 176.915 175.900 0.167 0.000 1.092 70 Y CA -1.514 56.642 58.100 0.093 0.000 1.150 70 Y CB 1.398 39.919 38.460 0.101 0.000 1.200 70 Y HN 0.210 nan 8.280 nan 0.000 0.472 71 I N 4.383 125.156 120.570 0.339 0.000 2.496 71 I HA -0.064 4.094 4.170 -0.019 0.000 0.285 71 I C 0.628 177.047 176.117 0.504 0.000 1.080 71 I CA 0.169 61.698 61.300 0.381 0.000 1.404 71 I CB 1.106 39.348 38.000 0.403 0.000 1.403 71 I HN 0.824 nan 8.210 nan 0.000 0.539 72 M N 4.166 124.024 119.600 0.429 0.000 2.556 72 M HA 0.262 4.730 4.480 -0.019 0.000 0.264 72 M C 0.914 177.454 176.300 0.401 0.000 1.163 72 M CA 0.475 56.052 55.300 0.462 0.000 1.186 72 M CB 0.038 32.834 32.600 0.328 0.000 1.321 72 M HN 0.775 nan 8.290 nan 0.000 0.485 73 G N -0.718 108.200 108.800 0.196 0.000 2.341 73 G HA2 0.475 4.423 3.960 -0.019 0.000 0.299 73 G HA3 0.475 4.423 3.960 -0.019 0.000 0.299 73 G C -2.180 172.688 174.900 -0.053 0.000 1.274 73 G CA -0.557 44.419 45.100 -0.208 0.000 0.853 73 G HN 0.290 nan 8.290 nan 0.000 0.493 74 Y N -2.219 117.855 120.300 -0.377 0.000 2.705 74 Y HA 0.837 5.375 4.550 -0.020 0.000 0.332 74 Y C -1.573 173.850 175.900 -0.796 0.000 1.221 74 Y CA -1.695 56.148 58.100 -0.429 0.000 1.059 74 Y CB 1.660 39.950 38.460 -0.283 0.000 1.298 74 Y HN 0.871 nan 8.280 nan 0.000 0.459 75 L N 2.281 123.010 121.223 -0.824 0.000 2.349 75 L HA 0.944 5.272 4.340 -0.019 0.000 0.278 75 L C -1.044 175.693 176.870 -0.222 0.000 0.996 75 L CA -0.886 53.516 54.840 -0.731 0.000 0.825 75 L CB 1.370 42.809 42.059 -1.033 0.000 1.243 75 L HN 0.946 nan 8.230 nan 0.000 0.412 76 A N 5.302 128.103 122.820 -0.032 0.000 2.328 76 A HA 0.663 4.971 4.320 -0.019 0.000 0.318 76 A C 0.127 177.713 177.584 0.003 0.000 1.347 76 A CA -0.158 51.895 52.037 0.027 0.000 0.842 76 A CB 0.196 19.280 19.000 0.141 0.000 1.148 76 A HN 1.247 nan 8.150 nan 0.000 0.499 77 L N 2.262 123.458 121.223 -0.045 0.000 5.712 77 L HA -0.312 4.017 4.340 -0.019 0.000 0.053 77 L C 1.449 178.300 176.870 -0.033 0.000 2.787 77 L CA 3.335 58.160 54.840 -0.024 0.000 1.527 77 L CB -1.058 41.006 42.059 0.008 0.000 2.908 77 L HN 1.241 nan 8.230 nan 0.000 0.994 78 T N -2.279 112.263 114.554 -0.020 0.000 3.214 78 T HA 0.499 4.837 4.350 -0.019 0.000 0.264 78 T C 0.277 174.929 174.700 -0.081 0.000 1.012 78 T CA 0.450 62.527 62.100 -0.037 0.000 0.901 78 T CB -0.676 68.181 68.868 -0.018 0.000 1.070 78 T HN 0.670 nan 8.240 nan 0.000 0.561 79 T N 2.584 117.070 114.554 -0.113 0.000 2.824 79 T HA 0.620 4.958 4.350 -0.019 0.000 0.282 79 T C -0.212 174.220 174.700 -0.445 0.000 0.993 79 T CA -0.700 61.230 62.100 -0.285 0.000 0.967 79 T CB 1.778 70.448 68.868 -0.331 0.000 0.960 79 T HN 0.475 nan 8.240 nan 0.000 0.441 80 S N 2.221 117.594 115.700 -0.544 0.000 2.608 80 S HA 0.779 5.237 4.470 -0.019 0.000 0.291 80 S C -1.438 172.595 174.600 -0.944 0.000 1.146 80 S CA -0.755 57.092 58.200 -0.589 0.000 1.043 80 S CB 0.672 63.789 63.200 -0.138 0.000 1.037 80 S HN 0.592 nan 8.310 nan 0.000 0.520 81 Y N 0.352 120.065 120.300 -0.979 0.000 2.386 81 Y HA 0.668 5.210 4.550 -0.012 0.000 0.334 81 Y C -0.974 174.283 175.900 -1.073 0.000 1.002 81 Y CA -1.168 56.398 58.100 -0.889 0.000 1.068 81 Y CB 1.378 39.197 38.460 -1.069 0.000 1.203 81 Y HN 0.693 nan 8.280 nan 0.000 0.443 82 F N 1.882 121.703 119.950 -0.215 0.000 2.576 82 F HA 0.569 5.086 4.527 -0.017 0.000 0.313 82 F C -0.375 175.366 175.800 -0.097 0.000 1.078 82 F CA -1.235 56.681 58.000 -0.140 0.000 0.921 82 F CB 1.178 40.145 39.000 -0.055 0.000 1.232 82 F HN 0.252 nan 8.300 nan 0.000 0.459 83 F N 1.040 121.138 119.950 0.247 0.000 2.532 83 F HA 0.004 4.517 4.527 -0.022 0.000 0.323 83 F C 1.153 177.029 175.800 0.126 0.000 1.234 83 F CA -0.009 58.098 58.000 0.179 0.000 1.323 83 F CB 0.306 39.426 39.000 0.200 0.000 1.183 83 F HN 0.422 nan 8.300 nan 0.000 0.589 84 N N 2.040 120.935 118.700 0.325 0.000 2.767 84 N HA 0.108 4.836 4.740 -0.019 0.000 0.238 84 N C -1.310 174.302 175.510 0.171 0.000 1.083 84 N CA -0.002 53.153 53.050 0.175 0.000 0.964 84 N CB -0.173 38.377 38.487 0.104 0.000 1.252 84 N HN 0.751 nan 8.380 nan 0.000 0.512 85 E N 2.281 122.582 120.200 0.168 0.000 2.375 85 E HA 0.277 4.616 4.350 -0.019 0.000 0.280 85 E C -2.718 173.949 176.600 0.111 0.000 0.972 85 E CA -1.562 54.915 56.400 0.129 0.000 0.782 85 E CB 1.446 31.225 29.700 0.132 0.000 1.229 85 E HN 0.020 nan 8.360 nan 0.000 0.439 86 P HA -0.263 nan 4.420 nan 0.000 0.215 86 P C 1.375 178.728 177.300 0.088 0.000 1.163 86 P CA 2.922 66.064 63.100 0.070 0.000 0.894 86 P CB 0.015 31.753 31.700 0.064 0.000 0.791 87 A N -0.293 122.603 122.820 0.127 0.000 1.917 87 A HA -0.217 4.092 4.320 -0.019 0.000 0.219 87 A C 2.332 180.017 177.584 0.169 0.000 1.182 87 A CA 2.512 54.651 52.037 0.170 0.000 0.633 87 A CB -1.648 17.480 19.000 0.214 0.000 0.819 87 A HN 0.232 nan 8.150 nan 0.000 0.448 88 A N -0.621 122.305 122.820 0.177 0.000 1.929 88 A HA -0.107 4.202 4.320 -0.019 0.000 0.216 88 A C 1.863 179.413 177.584 -0.057 0.000 1.176 88 A CA 1.944 54.087 52.037 0.178 0.000 0.628 88 A CB -0.557 18.655 19.000 0.352 0.000 0.816 88 A HN 0.508 nan 8.150 nan 0.000 0.444 89 D N -0.395 119.978 120.400 -0.045 0.000 2.117 89 D HA -0.142 4.486 4.640 -0.019 0.000 0.197 89 D C 1.770 177.960 176.300 -0.183 0.000 0.987 89 D CA 1.235 55.141 54.000 -0.157 0.000 0.829 89 D CB -0.208 40.551 40.800 -0.068 0.000 0.961 89 D HN 0.244 nan 8.370 nan 0.000 0.460 90 L N 0.663 121.854 121.223 -0.054 0.000 2.017 90 L HA -0.000 4.328 4.340 -0.019 0.000 0.208 90 L C 2.196 179.066 176.870 -0.001 0.000 1.073 90 L CA 2.231 57.083 54.840 0.020 0.000 0.745 90 L CB -1.137 41.012 42.059 0.151 0.000 0.894 90 L HN 0.051 nan 8.230 nan 0.000 0.432 91 A N -0.807 121.959 122.820 -0.089 0.000 1.978 91 A HA -0.237 4.072 4.320 -0.019 0.000 0.220 91 A C 2.427 179.716 177.584 -0.492 0.000 1.170 91 A CA 2.003 53.774 52.037 -0.444 0.000 0.636 91 A CB -1.153 17.532 19.000 -0.524 0.000 0.810 91 A HN 0.705 nan 8.150 nan 0.000 0.448 92 S N -0.530 114.747 115.700 -0.706 0.000 2.507 92 S HA -0.156 4.302 4.470 -0.019 0.000 0.235 92 S C 1.605 175.902 174.600 -0.505 0.000 0.988 92 S CA 1.081 58.702 58.200 -0.965 0.000 0.944 92 S CB -0.438 61.985 63.200 -1.294 0.000 0.762 92 S HN 0.725 nan 8.310 nan 0.000 0.526 93 Q N -0.773 118.754 119.800 -0.455 0.000 2.435 93 Q HA 0.057 4.386 4.340 -0.019 0.000 0.207 93 Q C 0.818 176.418 176.000 -0.668 0.000 0.956 93 Q CA 0.963 56.435 55.803 -0.552 0.000 0.917 93 Q CB -0.136 28.197 28.738 -0.676 0.000 0.997 93 Q HN 0.787 nan 8.270 nan 0.000 0.497 94 Y N -0.663 119.552 120.300 -0.141 0.000 2.664 94 Y HA 0.099 4.637 4.550 -0.020 0.000 0.278 94 Y C 1.022 176.835 175.900 -0.145 0.000 1.130 94 Y CA -0.498 57.555 58.100 -0.078 0.000 1.260 94 Y CB 0.438 38.933 38.460 0.058 0.000 1.369 94 Y HN -0.137 nan 8.280 nan 0.000 0.499 95 V N -3.005 116.812 119.914 -0.161 0.000 2.713 95 V HA 0.366 4.474 4.120 -0.019 0.000 0.307 95 V C -0.026 175.873 176.094 -0.326 0.000 1.052 95 V CA -1.674 60.362 62.300 -0.441 0.000 0.967 95 V CB 0.663 31.890 31.823 -0.994 0.000 1.019 95 V HN 0.400 nan 8.190 nan 0.000 0.459 96 F N 0.459 120.482 119.950 0.121 0.000 3.079 96 F HA -0.179 4.338 4.527 -0.017 0.000 0.274 96 F C 1.438 177.278 175.800 0.066 0.000 0.940 96 F CA 0.855 58.909 58.000 0.090 0.000 0.932 96 F CB -1.953 37.093 39.000 0.077 0.000 0.891 96 F HN 0.675 nan 8.300 nan 0.000 0.722 97 R N 0.382 120.961 120.500 0.132 0.000 2.127 97 R HA -0.128 4.201 4.340 -0.019 0.000 0.238 97 R C 2.056 178.393 176.300 0.062 0.000 1.134 97 R CA 1.472 57.607 56.100 0.058 0.000 0.975 97 R CB -0.901 29.402 30.300 0.006 0.000 0.865 97 R HN 0.603 nan 8.270 nan 0.000 0.447 98 S N 0.159 115.909 115.700 0.083 0.000 2.650 98 S HA 0.260 4.719 4.470 -0.019 0.000 0.219 98 S C 0.885 175.515 174.600 0.050 0.000 0.960 98 S CA -0.049 58.186 58.200 0.058 0.000 0.925 98 S CB -0.035 63.200 63.200 0.060 0.000 0.775 98 S HN 0.297 nan 8.310 nan 0.000 0.525 99 A N 1.828 124.686 122.820 0.065 0.000 2.466 99 A HA 0.399 4.707 4.320 -0.019 0.000 0.238 99 A C 1.332 178.908 177.584 -0.015 0.000 1.074 99 A CA -0.436 51.609 52.037 0.014 0.000 0.774 99 A CB 0.190 19.186 19.000 -0.006 0.000 1.015 99 A HN 0.525 nan 8.150 nan 0.000 0.498 100 R N 0.038 120.516 120.500 -0.036 0.000 2.115 100 R HA -0.043 4.285 4.340 -0.019 0.000 0.226 100 R C 0.629 176.893 176.300 -0.060 0.000 1.100 100 R CA 1.651 57.728 56.100 -0.039 0.000 0.980 100 R CB -0.091 30.189 30.300 -0.034 0.000 0.875 100 R HN 0.854 nan 8.270 nan 0.000 0.445 101 R N 0.013 120.454 120.500 -0.098 0.000 2.739 101 R HA 0.393 4.721 4.340 -0.019 0.000 0.271 101 R C -1.509 174.683 176.300 -0.181 0.000 1.010 101 R CA -0.975 55.050 56.100 -0.126 0.000 0.897 101 R CB 1.487 31.705 30.300 -0.137 0.000 1.236 101 R HN -0.231 nan 8.270 nan 0.000 0.466 102 K N 2.775 123.076 120.400 -0.165 0.000 2.376 102 K HA 0.454 4.762 4.320 -0.019 0.000 0.257 102 K C -1.227 175.233 176.600 -0.233 0.000 0.939 102 K CA -0.660 55.526 56.287 -0.169 0.000 0.809 102 K CB 1.394 33.874 32.500 -0.032 0.000 1.121 102 K HN 0.613 nan 8.250 nan 0.000 0.425 103 I N 3.016 123.354 120.570 -0.387 0.000 2.441 103 I HA 0.217 4.376 4.170 -0.019 0.000 0.295 103 I C -0.211 175.776 176.117 -0.216 0.000 0.994 103 I CA -0.763 60.309 61.300 -0.380 0.000 1.144 103 I CB 2.281 39.888 38.000 -0.655 0.000 1.314 103 I HN 0.582 nan 8.210 nan 0.000 0.445 104 T N 6.570 121.047 114.554 -0.128 0.000 2.837 104 T HA 0.497 4.835 4.350 -0.019 0.000 0.285 104 T C 0.268 174.918 174.700 -0.082 0.000 0.984 104 T CA -0.518 61.557 62.100 -0.042 0.000 1.049 104 T CB 0.922 69.780 68.868 -0.016 0.000 0.947 104 T HN 0.256 nan 8.240 nan 0.000 0.472 105 L N 4.387 125.555 121.223 -0.091 0.000 2.461 105 L HA 0.224 4.553 4.340 -0.019 0.000 0.259 105 L C -1.026 175.673 176.870 -0.285 0.000 1.248 105 L CA -1.431 53.262 54.840 -0.244 0.000 0.823 105 L CB 0.125 41.966 42.059 -0.362 0.000 1.111 105 L HN 0.482 nan 8.230 nan 0.000 0.516 106 P HA 0.107 nan 4.420 nan 0.000 0.249 106 P C -1.467 175.755 177.300 -0.130 0.000 1.583 106 P CA 0.274 63.238 63.100 -0.227 0.000 0.988 106 P CB -0.052 31.617 31.700 -0.052 0.000 1.530 107 Y N -3.465 116.957 120.300 0.202 0.000 2.702 107 Y HA 0.511 5.046 4.550 -0.025 0.000 0.336 107 Y C 0.052 176.110 175.900 0.264 0.000 1.203 107 Y CA -1.919 56.295 58.100 0.190 0.000 1.072 107 Y CB -0.250 38.316 38.460 0.176 0.000 1.327 107 Y HN -0.153 nan 8.280 nan 0.000 0.456 108 S N -0.385 115.532 115.700 0.361 0.000 2.632 108 S HA 0.577 5.035 4.470 -0.019 0.000 0.267 108 S C 1.006 175.446 174.600 -0.266 0.000 1.193 108 S CA -0.160 58.124 58.200 0.140 0.000 1.003 108 S CB 0.792 63.999 63.200 0.012 0.000 1.073 108 S HN 1.475 nan 8.310 nan 0.000 0.553 109 G N -0.322 107.876 108.800 -1.003 0.000 3.042 109 G HA2 0.090 4.039 3.960 -0.019 0.000 0.212 109 G HA3 0.090 4.039 3.960 -0.019 0.000 0.212 109 G C 0.288 174.742 174.900 -0.742 0.000 1.166 109 G CA -0.397 43.714 45.100 -1.648 0.000 0.767 109 G HN 0.784 nan 8.290 nan 0.000 0.546 110 N N -0.350 118.086 118.700 -0.441 0.000 2.454 110 N HA -0.008 4.720 4.740 -0.019 0.000 0.260 110 N C 1.072 176.486 175.510 -0.161 0.000 1.218 110 N CA -0.389 52.483 53.050 -0.298 0.000 0.904 110 N CB 0.378 38.779 38.487 -0.144 0.000 1.065 110 N HN 0.065 nan 8.380 nan 0.000 0.462 111 Y N 1.733 121.952 120.300 -0.134 0.000 2.228 111 Y HA -0.227 4.309 4.550 -0.022 0.000 0.285 111 Y C 1.717 177.575 175.900 -0.071 0.000 1.178 111 Y CA 1.467 59.513 58.100 -0.089 0.000 1.202 111 Y CB -0.249 38.178 38.460 -0.055 0.000 0.974 111 Y HN 0.735 nan 8.280 nan 0.000 0.527 112 E N -0.993 119.271 120.200 0.106 0.000 2.072 112 E HA -0.136 4.202 4.350 -0.019 0.000 0.190 112 E C 2.321 178.935 176.600 0.022 0.000 0.982 112 E CA 0.488 56.919 56.400 0.051 0.000 0.803 112 E CB -0.029 29.697 29.700 0.044 0.000 0.755 112 E HN 0.216 nan 8.360 nan 0.000 0.453 113 R N 0.618 121.123 120.500 0.010 0.000 2.115 113 R HA -0.028 4.301 4.340 -0.019 0.000 0.230 113 R C 2.346 178.611 176.300 -0.058 0.000 1.111 113 R CA 0.697 56.806 56.100 0.014 0.000 0.976 113 R CB -0.505 29.828 30.300 0.056 0.000 0.870 113 R HN 0.258 nan 8.270 nan 0.000 0.445 114 L N 0.642 121.812 121.223 -0.089 0.000 2.093 114 L HA -0.164 4.165 4.340 -0.019 0.000 0.208 114 L C 2.457 179.256 176.870 -0.119 0.000 1.085 114 L CA 1.292 56.028 54.840 -0.173 0.000 0.755 114 L CB -0.310 41.716 42.059 -0.055 0.000 0.904 114 L HN 0.198 nan 8.230 nan 0.000 0.435 115 Q N -0.524 119.250 119.800 -0.043 0.000 2.167 115 Q HA -0.161 4.167 4.340 -0.019 0.000 0.202 115 Q C 2.214 178.192 176.000 -0.037 0.000 0.970 115 Q CA 0.965 56.746 55.803 -0.036 0.000 0.855 115 Q CB 0.139 28.865 28.738 -0.021 0.000 0.911 115 Q HN 0.395 nan 8.270 nan 0.000 0.438 116 I N 0.836 121.390 120.570 -0.028 0.000 2.163 116 I HA -0.206 3.953 4.170 -0.019 0.000 0.240 116 I C 2.404 178.513 176.117 -0.014 0.000 1.081 116 I CA 1.346 62.641 61.300 -0.008 0.000 1.353 116 I CB -1.600 36.410 38.000 0.016 0.000 1.054 116 I HN 0.105 nan 8.210 nan 0.000 0.407 117 A N 0.809 123.603 122.820 -0.044 0.000 1.917 117 A HA -0.196 4.112 4.320 -0.019 0.000 0.219 117 A C 2.460 180.015 177.584 -0.048 0.000 1.182 117 A CA 2.383 54.395 52.037 -0.042 0.000 0.633 117 A CB -0.837 18.006 19.000 -0.262 0.000 0.819 117 A HN 0.451 nan 8.150 nan 0.000 0.448 118 A N -2.163 120.608 122.820 -0.082 0.000 2.067 118 A HA 0.379 4.688 4.320 -0.019 0.000 0.217 118 A C 1.990 179.556 177.584 -0.030 0.000 1.156 118 A CA 1.384 53.388 52.037 -0.055 0.000 0.683 118 A CB -0.901 18.061 19.000 -0.065 0.000 0.808 118 A HN 2.022 nan 8.150 nan 0.000 0.455 119 G N -0.501 108.285 108.800 -0.023 0.000 2.160 119 G HA2 -0.244 3.705 3.960 -0.019 0.000 0.244 119 G HA3 -0.244 3.705 3.960 -0.019 0.000 0.244 119 G C -0.045 174.844 174.900 -0.018 0.000 1.022 119 G CA 0.738 45.830 45.100 -0.014 0.000 0.741 119 G HN 1.316 nan 8.290 nan 0.000 0.508 120 K N -1.569 118.816 120.400 -0.024 0.000 2.639 120 K HA 0.611 4.920 4.320 -0.019 0.000 0.279 120 K C -3.437 173.141 176.600 -0.036 0.000 0.976 120 K CA -1.808 54.463 56.287 -0.027 0.000 0.861 120 K CB 2.045 34.529 32.500 -0.027 0.000 1.436 120 K HN 0.024 nan 8.250 nan 0.000 0.400 121 P HA 0.201 nan 4.420 nan 0.000 0.276 121 P C -0.205 177.051 177.300 -0.073 0.000 1.252 121 P CA -0.520 62.547 63.100 -0.055 0.000 0.802 121 P CB 1.090 32.759 31.700 -0.050 0.000 1.035 122 R N 0.062 120.494 120.500 -0.114 0.000 2.105 122 R HA -0.185 4.143 4.340 -0.019 0.000 0.239 122 R C 2.022 178.261 176.300 -0.101 0.000 1.135 122 R CA 1.702 57.719 56.100 -0.139 0.000 0.967 122 R CB -0.445 29.701 30.300 -0.257 0.000 0.861 122 R HN 0.488 nan 8.270 nan 0.000 0.442 123 E N 0.680 120.826 120.200 -0.090 0.000 2.164 123 E HA -0.225 4.113 4.350 -0.019 0.000 0.206 123 E C 1.063 177.633 176.600 -0.049 0.000 1.032 123 E CA 1.606 57.967 56.400 -0.064 0.000 0.832 123 E CB 0.008 29.677 29.700 -0.053 0.000 0.742 123 E HN 0.281 nan 8.360 nan 0.000 0.460 124 K N -0.227 120.145 120.400 -0.046 0.000 2.397 124 K HA 0.245 4.553 4.320 -0.019 0.000 0.202 124 K C -0.115 176.463 176.600 -0.036 0.000 1.022 124 K CA -0.043 56.222 56.287 -0.036 0.000 1.141 124 K CB 0.673 33.155 32.500 -0.031 0.000 0.857 124 K HN 0.141 nan 8.250 nan 0.000 0.514 125 I N 3.221 123.765 120.570 -0.043 0.000 2.328 125 I HA 0.194 4.352 4.170 -0.019 0.000 0.287 125 I C -2.480 173.615 176.117 -0.037 0.000 1.012 125 I CA -2.553 58.723 61.300 -0.039 0.000 1.195 125 I CB 1.117 39.092 38.000 -0.041 0.000 1.350 125 I HN -0.254 nan 8.210 nan 0.000 0.464 126 P HA 0.168 nan 4.420 nan 0.000 0.268 126 P C -0.618 176.661 177.300 -0.034 0.000 1.204 126 P CA 0.155 63.236 63.100 -0.033 0.000 0.768 126 P CB 0.479 32.161 31.700 -0.030 0.000 0.842 127 I N -0.695 119.852 120.570 -0.039 0.000 3.108 127 I HA 0.980 5.139 4.170 -0.019 0.000 0.312 127 I C 0.192 176.271 176.117 -0.063 0.000 1.095 127 I CA -0.995 60.280 61.300 -0.042 0.000 1.000 127 I CB 2.273 40.253 38.000 -0.033 0.000 1.229 127 I HN 0.568 nan 8.210 nan 0.000 0.454 128 G N 1.353 110.104 108.800 -0.082 0.000 2.362 128 G HA2 0.095 4.043 3.960 -0.019 0.000 0.288 128 G HA3 0.095 4.043 3.960 -0.019 0.000 0.288 128 G C -0.319 174.501 174.900 -0.134 0.000 1.305 128 G CA -0.590 44.431 45.100 -0.131 0.000 0.910 128 G HN 0.677 nan 8.290 nan 0.000 0.518 129 L N 0.359 121.475 121.223 -0.177 0.000 2.109 129 L HA 0.038 4.367 4.340 -0.019 0.000 0.207 129 L C -0.291 176.549 176.870 -0.050 0.000 1.086 129 L CA 1.513 56.285 54.840 -0.113 0.000 0.760 129 L CB -0.944 41.029 42.059 -0.143 0.000 0.910 129 L HN 0.345 nan 8.230 nan 0.000 0.437 130 P HA -0.161 nan 4.420 nan 0.000 0.215 130 P C 1.525 178.806 177.300 -0.032 0.000 1.153 130 P CA 1.726 64.803 63.100 -0.038 0.000 0.853 130 P CB 0.032 31.710 31.700 -0.037 0.000 0.788 131 A N -0.661 122.136 122.820 -0.037 0.000 1.933 131 A HA -0.174 4.134 4.320 -0.019 0.000 0.218 131 A C 2.094 179.665 177.584 -0.022 0.000 1.175 131 A CA 1.390 53.409 52.037 -0.031 0.000 0.628 131 A CB -1.653 17.327 19.000 -0.034 0.000 0.814 131 A HN 0.171 nan 8.150 nan 0.000 0.444 132 L N 0.094 121.311 121.223 -0.011 0.000 2.201 132 L HA -0.100 4.228 4.340 -0.019 0.000 0.212 132 L C 1.757 178.629 176.870 0.003 0.000 1.105 132 L CA 2.558 57.406 54.840 0.013 0.000 0.775 132 L CB -0.523 41.576 42.059 0.066 0.000 0.913 132 L HN 0.475 nan 8.230 nan 0.000 0.440 133 D N -1.758 118.643 120.400 0.002 0.000 2.149 133 D HA -0.168 4.460 4.640 -0.019 0.000 0.201 133 D C 1.902 178.192 176.300 -0.017 0.000 0.972 133 D CA 1.508 55.509 54.000 0.002 0.000 0.835 133 D CB 0.132 40.942 40.800 0.017 0.000 0.966 133 D HN 0.313 nan 8.370 nan 0.000 0.476 134 T N -0.434 114.105 114.554 -0.024 0.000 2.746 134 T HA -0.105 4.233 4.350 -0.019 0.000 0.267 134 T C 1.906 176.575 174.700 -0.051 0.000 1.039 134 T CA 1.414 63.494 62.100 -0.032 0.000 1.142 134 T CB -0.489 68.360 68.868 -0.031 0.000 0.866 134 T HN 0.272 nan 8.240 nan 0.000 0.444 135 A N 1.235 124.020 122.820 -0.058 0.000 1.858 135 A HA -0.051 4.257 4.320 -0.019 0.000 0.216 135 A C 2.263 179.765 177.584 -0.137 0.000 1.190 135 A CA 1.385 53.368 52.037 -0.089 0.000 0.617 135 A CB -0.869 18.088 19.000 -0.073 0.000 0.827 135 A HN 0.514 nan 8.150 nan 0.000 0.443 136 I N -0.024 120.473 120.570 -0.121 0.000 2.151 136 I HA -0.288 3.870 4.170 -0.019 0.000 0.243 136 I C 2.739 178.757 176.117 -0.165 0.000 1.080 136 I CA 1.636 62.840 61.300 -0.160 0.000 1.339 136 I CB -0.345 37.587 38.000 -0.114 0.000 1.039 136 I HN 0.242 nan 8.210 nan 0.000 0.409 137 S N -0.019 115.616 115.700 -0.108 0.000 2.370 137 S HA -0.197 4.261 4.470 -0.019 0.000 0.226 137 S C 2.066 176.601 174.600 -0.107 0.000 1.033 137 S CA 2.018 60.164 58.200 -0.090 0.000 1.011 137 S CB -0.439 62.740 63.200 -0.035 0.000 0.852 137 S HN 0.478 nan 8.310 nan 0.000 0.457 138 T N 2.801 117.294 114.554 -0.102 0.000 2.708 138 T HA 0.018 4.356 4.350 -0.019 0.000 0.266 138 T C 1.645 176.257 174.700 -0.146 0.000 1.037 138 T CA 1.028 63.072 62.100 -0.093 0.000 1.146 138 T CB -0.421 68.394 68.868 -0.090 0.000 0.865 138 T HN 0.283 nan 8.240 nan 0.000 0.435 139 L N 0.600 121.679 121.223 -0.239 0.000 2.456 139 L HA 0.071 4.400 4.340 -0.019 0.000 0.224 139 L C 2.158 178.848 176.870 -0.300 0.000 1.148 139 L CA 0.422 55.055 54.840 -0.345 0.000 0.825 139 L CB -0.592 41.078 42.059 -0.649 0.000 0.937 139 L HN 0.260 nan 8.230 nan 0.000 0.450 140 L N -1.138 119.897 121.223 -0.313 0.000 2.141 140 L HA -0.123 4.205 4.340 -0.019 0.000 0.209 140 L C 0.266 176.835 176.870 -0.501 0.000 1.094 140 L CA 0.936 55.516 54.840 -0.433 0.000 0.763 140 L CB -0.278 41.418 42.059 -0.604 0.000 0.908 140 L HN 0.333 nan 8.230 nan 0.000 0.437 141 H N -2.544 116.522 119.070 -0.006 0.000 2.800 141 H HA 0.188 4.727 4.556 -0.028 0.000 0.322 141 H C -0.958 174.410 175.328 0.066 0.000 0.979 141 H CA -0.970 55.111 56.048 0.055 0.000 1.277 141 H CB 0.872 30.654 29.762 0.033 0.000 1.484 141 H HN -0.114 nan 8.280 nan 0.000 0.512 142 Y N 3.519 123.895 120.300 0.125 0.000 2.865 142 Y HA -0.005 4.549 4.550 0.007 0.000 0.338 142 Y C -0.233 175.719 175.900 0.087 0.000 1.269 142 Y CA 0.451 58.609 58.100 0.097 0.000 1.585 142 Y CB 0.174 38.788 38.460 0.257 0.000 1.224 142 Y HN 0.655 nan 8.280 nan 0.000 0.554 143 D N 3.793 123.855 120.400 -0.564 0.000 2.452 143 D HA 0.071 4.700 4.640 -0.019 0.000 0.226 143 D C 0.432 176.458 176.300 -0.456 0.000 1.366 143 D CA 0.304 53.996 54.000 -0.514 0.000 0.986 143 D CB 1.013 41.696 40.800 -0.195 0.000 1.420 143 D HN 0.548 nan 8.370 nan 0.000 0.583 144 S N 1.748 117.120 115.700 -0.547 0.000 2.382 144 S HA -0.152 4.306 4.470 -0.019 0.000 0.228 144 S C 1.577 176.259 174.600 0.137 0.000 1.027 144 S CA 1.587 59.779 58.200 -0.014 0.000 0.991 144 S CB -0.222 63.042 63.200 0.107 0.000 0.823 144 S HN 0.437 nan 8.310 nan 0.000 0.469 145 T N 2.448 117.016 114.554 0.022 0.000 2.812 145 T HA 0.233 4.572 4.350 -0.019 0.000 0.264 145 T C 2.240 176.940 174.700 0.000 0.000 1.042 145 T CA 1.174 63.292 62.100 0.032 0.000 1.140 145 T CB -0.727 68.146 68.868 0.007 0.000 0.870 145 T HN 0.609 nan 8.240 nan 0.000 0.445 146 A N 1.355 124.158 122.820 -0.029 0.000 1.969 146 A HA 0.264 4.573 4.320 -0.019 0.000 0.218 146 A C 2.581 180.149 177.584 -0.027 0.000 1.169 146 A CA 1.588 53.605 52.037 -0.034 0.000 0.635 146 A CB -0.915 18.057 19.000 -0.047 0.000 0.810 146 A HN 0.484 nan 8.150 nan 0.000 0.445 147 A N 0.039 122.857 122.820 -0.003 0.000 1.898 147 A HA 0.182 4.491 4.320 -0.019 0.000 0.216 147 A C 2.493 180.109 177.584 0.053 0.000 1.181 147 A CA 1.908 53.963 52.037 0.030 0.000 0.620 147 A CB -1.001 18.072 19.000 0.122 0.000 0.819 147 A HN 1.017 nan 8.150 nan 0.000 0.442 148 A N -0.363 122.476 122.820 0.033 0.000 1.892 148 A HA 0.024 4.333 4.320 -0.019 0.000 0.218 148 A C 2.425 179.975 177.584 -0.057 0.000 1.188 148 A CA 2.172 54.132 52.037 -0.130 0.000 0.631 148 A CB -1.442 17.387 19.000 -0.286 0.000 0.822 148 A HN 0.758 nan 8.150 nan 0.000 0.447 149 G N -0.999 107.776 108.800 -0.042 0.000 2.408 149 G HA2 0.081 4.029 3.960 -0.019 0.000 0.217 149 G HA3 0.081 4.029 3.960 -0.019 0.000 0.217 149 G C 1.712 176.599 174.900 -0.021 0.000 1.150 149 G CA 1.313 46.395 45.100 -0.030 0.000 0.776 149 G HN 0.827 nan 8.290 nan 0.000 0.542 150 A N 0.510 123.311 122.820 -0.032 0.000 1.930 150 A HA 0.154 4.462 4.320 -0.019 0.000 0.217 150 A C 2.387 179.950 177.584 -0.035 0.000 1.175 150 A CA 0.997 53.003 52.037 -0.051 0.000 0.627 150 A CB -0.331 18.611 19.000 -0.097 0.000 0.815 150 A HN 0.350 nan 8.150 nan 0.000 0.443 151 L N -0.715 120.505 121.223 -0.004 0.000 2.141 151 L HA -0.127 4.201 4.340 -0.019 0.000 0.209 151 L C 2.434 179.371 176.870 0.112 0.000 1.094 151 L CA 0.784 55.663 54.840 0.065 0.000 0.763 151 L CB -0.416 41.751 42.059 0.180 0.000 0.908 151 L HN 0.377 nan 8.230 nan 0.000 0.437 152 L N -1.214 120.063 121.223 0.090 0.000 2.141 152 L HA -0.159 4.169 4.340 -0.019 0.000 0.209 152 L C 2.459 179.384 176.870 0.093 0.000 1.094 152 L CA 0.603 55.518 54.840 0.124 0.000 0.763 152 L CB -0.369 41.728 42.059 0.064 0.000 0.908 152 L HN 0.063 nan 8.230 nan 0.000 0.437 153 V N -0.131 119.810 119.914 0.044 0.000 2.307 153 V HA -0.276 3.833 4.120 -0.019 0.000 0.245 153 V C 2.351 178.479 176.094 0.056 0.000 1.045 153 V CA 1.534 63.853 62.300 0.031 0.000 1.024 153 V CB -0.319 31.505 31.823 0.001 0.000 0.651 153 V HN 0.307 nan 8.190 nan 0.000 0.449 154 L N -0.110 121.144 121.223 0.051 0.000 2.017 154 L HA -0.143 4.186 4.340 -0.019 0.000 0.208 154 L C 2.275 179.212 176.870 0.113 0.000 1.073 154 L CA 1.920 56.800 54.840 0.066 0.000 0.745 154 L CB -0.579 41.490 42.059 0.017 0.000 0.894 154 L HN 0.151 nan 8.230 nan 0.000 0.432 155 I N -0.469 120.181 120.570 0.133 0.000 2.118 155 I HA -0.352 3.806 4.170 -0.019 0.000 0.241 155 I C 2.542 178.749 176.117 0.151 0.000 1.070 155 I CA 1.746 63.132 61.300 0.144 0.000 1.327 155 I CB -1.249 36.850 38.000 0.164 0.000 1.034 155 I HN 0.491 nan 8.210 nan 0.000 0.405 156 Q N 0.156 120.057 119.800 0.169 0.000 2.079 156 Q HA -0.161 4.167 4.340 -0.019 0.000 0.200 156 Q C 2.212 178.289 176.000 0.128 0.000 0.974 156 Q CA 2.319 58.210 55.803 0.148 0.000 0.840 156 Q CB -0.306 28.497 28.738 0.107 0.000 0.898 156 Q HN 0.669 nan 8.270 nan 0.000 0.430 157 T N -1.149 113.480 114.554 0.125 0.000 2.720 157 T HA -0.189 4.149 4.350 -0.019 0.000 0.268 157 T C 2.067 176.912 174.700 0.242 0.000 1.037 157 T CA 1.888 64.086 62.100 0.163 0.000 1.144 157 T CB -0.643 68.300 68.868 0.125 0.000 0.864 157 T HN 0.456 nan 8.240 nan 0.000 0.444 158 T N -0.487 114.185 114.554 0.197 0.000 3.087 158 T HA 0.569 4.907 4.350 -0.019 0.000 0.237 158 T C 2.395 177.112 174.700 0.029 0.000 0.990 158 T CA 0.449 62.652 62.100 0.170 0.000 1.160 158 T CB -0.716 68.290 68.868 0.230 0.000 0.923 158 T HN 0.424 nan 8.240 nan 0.000 0.442 159 A N 2.003 124.842 122.820 0.033 0.000 1.872 159 A HA 0.016 4.324 4.320 -0.019 0.000 0.214 159 A C 2.387 179.900 177.584 -0.118 0.000 1.187 159 A CA 1.135 53.141 52.037 -0.052 0.000 0.614 159 A CB -0.523 18.467 19.000 -0.017 0.000 0.826 159 A HN 0.423 nan 8.150 nan 0.000 0.442 160 E N 0.120 120.313 120.200 -0.011 0.000 2.204 160 E HA -0.064 4.274 4.350 -0.019 0.000 0.194 160 E C 2.187 178.837 176.600 0.082 0.000 0.989 160 E CA 1.079 57.511 56.400 0.053 0.000 0.824 160 E CB -0.464 29.345 29.700 0.181 0.000 0.756 160 E HN 0.573 nan 8.360 nan 0.000 0.477 161 A N 1.300 124.151 122.820 0.053 0.000 1.968 161 A HA 0.051 4.359 4.320 -0.019 0.000 0.217 161 A C 2.359 179.894 177.584 -0.081 0.000 1.169 161 A CA 1.521 53.584 52.037 0.044 0.000 0.638 161 A CB -0.274 18.784 19.000 0.096 0.000 0.812 161 A HN 0.246 nan 8.150 nan 0.000 0.446 162 A N -0.166 122.554 122.820 -0.166 0.000 1.897 162 A HA -0.046 4.262 4.320 -0.019 0.000 0.215 162 A C 2.201 179.633 177.584 -0.254 0.000 1.181 162 A CA 1.272 53.172 52.037 -0.230 0.000 0.620 162 A CB -0.383 18.470 19.000 -0.246 0.000 0.821 162 A HN 0.496 nan 8.150 nan 0.000 0.443 163 R N -1.695 118.583 120.500 -0.369 0.000 2.083 163 R HA -0.047 4.281 4.340 -0.019 0.000 0.237 163 R C -0.588 175.263 176.300 -0.748 0.000 1.137 163 R CA 1.110 56.791 56.100 -0.698 0.000 0.951 163 R CB -0.176 29.451 30.300 -1.123 0.000 0.851 163 R HN 0.483 nan 8.270 nan 0.000 0.434 164 F N -0.533 119.400 119.950 -0.028 0.000 2.518 164 F HA 0.290 4.805 4.527 -0.021 0.000 0.323 164 F C 0.921 176.758 175.800 0.062 0.000 1.129 164 F CA -1.021 57.014 58.000 0.060 0.000 0.920 164 F CB 1.766 40.840 39.000 0.123 0.000 1.160 164 F HN -0.307 nan 8.300 nan 0.000 0.440 165 K N 2.002 122.539 120.400 0.228 0.000 2.057 165 K HA -0.243 4.066 4.320 -0.019 0.000 0.207 165 K C 1.881 178.585 176.600 0.174 0.000 1.049 165 K CA 1.714 58.086 56.287 0.142 0.000 0.931 165 K CB -0.265 32.302 32.500 0.112 0.000 0.714 165 K HN 0.758 nan 8.250 nan 0.000 0.440 166 Y N 1.213 121.591 120.300 0.131 0.000 2.151 166 Y HA -0.232 4.306 4.550 -0.020 0.000 0.284 166 Y C 1.654 177.601 175.900 0.079 0.000 1.166 166 Y CA 1.854 60.006 58.100 0.085 0.000 1.163 166 Y CB -0.061 38.433 38.460 0.057 0.000 0.974 166 Y HN 0.042 nan 8.280 nan 0.000 0.511 167 I N 0.254 120.942 120.570 0.197 0.000 2.353 167 I HA -0.235 3.923 4.170 -0.019 0.000 0.248 167 I C 2.476 178.617 176.117 0.040 0.000 1.119 167 I CA 1.687 63.040 61.300 0.088 0.000 1.417 167 I CB -0.545 37.599 38.000 0.242 0.000 1.078 167 I HN 0.383 nan 8.210 nan 0.000 0.421 168 E N 1.223 121.476 120.200 0.089 0.000 2.110 168 E HA -0.283 4.055 4.350 -0.019 0.000 0.193 168 E C 2.132 178.797 176.600 0.108 0.000 0.988 168 E CA 1.362 57.842 56.400 0.132 0.000 0.804 168 E CB 0.032 29.752 29.700 0.033 0.000 0.745 168 E HN 0.529 nan 8.360 nan 0.000 0.458 169 Q N -0.336 119.453 119.800 -0.019 0.000 2.079 169 Q HA -0.168 4.160 4.340 -0.019 0.000 0.200 169 Q C 2.396 178.304 176.000 -0.153 0.000 0.974 169 Q CA 1.243 56.998 55.803 -0.080 0.000 0.840 169 Q CB 0.043 28.704 28.738 -0.129 0.000 0.898 169 Q HN 0.281 nan 8.270 nan 0.000 0.430 170 Q N 0.242 119.879 119.800 -0.271 0.000 2.096 170 Q HA -0.158 4.171 4.340 -0.019 0.000 0.204 170 Q C 2.079 177.987 176.000 -0.153 0.000 0.982 170 Q CA 1.279 56.926 55.803 -0.260 0.000 0.850 170 Q CB -0.148 28.409 28.738 -0.300 0.000 0.901 170 Q HN 0.431 nan 8.270 nan 0.000 0.422 171 I N 0.718 121.217 120.570 -0.118 0.000 2.394 171 I HA -0.250 3.908 4.170 -0.019 0.000 0.251 171 I C 2.268 178.217 176.117 -0.280 0.000 1.136 171 I CA 0.969 62.147 61.300 -0.203 0.000 1.425 171 I CB -0.131 37.715 38.000 -0.257 0.000 1.079 171 I HN 0.171 nan 8.210 nan 0.000 0.425 172 Q N 0.234 119.947 119.800 -0.146 0.000 2.297 172 Q HA -0.164 4.164 4.340 -0.019 0.000 0.204 172 Q C 1.816 177.747 176.000 -0.114 0.000 0.962 172 Q CA 0.974 56.711 55.803 -0.110 0.000 0.879 172 Q CB -0.060 28.702 28.738 0.041 0.000 0.947 172 Q HN 0.562 nan 8.270 nan 0.000 0.462 173 E N 0.538 120.678 120.200 -0.100 0.000 2.285 173 E HA -0.070 4.268 4.350 -0.019 0.000 0.194 173 E C 0.823 177.374 176.600 -0.081 0.000 0.997 173 E CA 0.421 56.780 56.400 -0.068 0.000 0.845 173 E CB 0.217 29.878 29.700 -0.066 0.000 0.782 173 E HN 0.183 nan 8.360 nan 0.000 0.491 174 R N 0.117 120.537 120.500 -0.133 0.000 2.586 174 R HA 0.279 4.607 4.340 -0.019 0.000 0.306 174 R C 1.346 177.514 176.300 -0.219 0.000 1.079 174 R CA 0.018 56.037 56.100 -0.135 0.000 1.083 174 R CB 0.568 30.793 30.300 -0.126 0.000 1.306 174 R HN 0.022 nan 8.270 nan 0.000 0.567 175 A N 0.244 122.866 122.820 -0.329 0.000 1.972 175 A HA -0.151 4.157 4.320 -0.019 0.000 0.219 175 A C 0.873 178.029 177.584 -0.712 0.000 1.169 175 A CA 1.251 52.919 52.037 -0.616 0.000 0.635 175 A CB -0.150 18.309 19.000 -0.902 0.000 0.810 175 A HN 0.400 nan 8.150 nan 0.000 0.446 176 Y N -2.044 118.237 120.300 -0.032 0.000 2.527 176 Y HA 0.418 4.956 4.550 -0.020 0.000 0.247 176 Y C 0.636 176.513 175.900 -0.038 0.000 1.138 176 Y CA -0.227 57.855 58.100 -0.031 0.000 1.228 176 Y CB 0.527 38.974 38.460 -0.022 0.000 1.252 176 Y HN 0.243 nan 8.280 nan 0.000 0.531 177 R N 0.968 121.491 120.500 0.037 0.000 2.508 177 R HA 0.227 4.555 4.340 -0.019 0.000 0.283 177 R C -1.769 174.515 176.300 -0.026 0.000 1.120 177 R CA -0.494 55.614 56.100 0.013 0.000 0.958 177 R CB 1.046 31.362 30.300 0.027 0.000 1.215 177 R HN -0.047 nan 8.270 nan 0.000 0.427 178 D N 2.390 122.771 120.400 -0.031 0.000 2.360 178 D HA 0.190 4.818 4.640 -0.019 0.000 0.242 178 D C -0.394 175.885 176.300 -0.034 0.000 1.184 178 D CA 0.368 54.343 54.000 -0.042 0.000 0.930 178 D CB 1.184 41.961 40.800 -0.038 0.000 1.161 178 D HN 0.490 nan 8.370 nan 0.000 0.447 179 E N -0.169 120.008 120.200 -0.039 0.000 2.378 179 E HA 0.256 4.594 4.350 -0.019 0.000 0.283 179 E C -0.908 175.673 176.600 -0.033 0.000 0.979 179 E CA -0.767 55.614 56.400 -0.032 0.000 0.795 179 E CB 1.891 31.573 29.700 -0.031 0.000 1.221 179 E HN 0.218 nan 8.360 nan 0.000 0.428 180 V N 1.095 120.992 119.914 -0.028 0.000 3.032 180 V HA 0.284 4.393 4.120 -0.019 0.000 0.307 180 V C -2.116 173.961 176.094 -0.028 0.000 1.097 180 V CA -1.011 61.271 62.300 -0.030 0.000 1.191 180 V CB -0.198 31.608 31.823 -0.028 0.000 0.964 180 V HN 0.555 nan 8.190 nan 0.000 0.494 181 P HA 0.176 nan 4.420 nan 0.000 0.271 181 P C 0.048 177.347 177.300 -0.002 0.000 1.216 181 P CA 0.012 63.101 63.100 -0.018 0.000 0.776 181 P CB 0.903 32.587 31.700 -0.027 0.000 0.881 182 S N 1.357 117.074 115.700 0.029 0.000 2.576 182 S HA 0.024 4.482 4.470 -0.019 0.000 0.272 182 S C 1.433 176.052 174.600 0.031 0.000 1.352 182 S CA 0.117 58.346 58.200 0.048 0.000 1.021 182 S CB -0.280 62.992 63.200 0.121 0.000 0.887 182 S HN 0.488 nan 8.310 nan 0.000 0.542 183 S N 1.591 117.296 115.700 0.008 0.000 2.447 183 S HA -0.009 4.449 4.470 -0.019 0.000 0.233 183 S C 1.937 176.512 174.600 -0.041 0.000 1.006 183 S CA 0.457 58.645 58.200 -0.021 0.000 0.957 183 S CB -0.965 62.220 63.200 -0.025 0.000 0.773 183 S HN 1.038 nan 8.310 nan 0.000 0.507 184 A N 1.961 124.757 122.820 -0.039 0.000 1.969 184 A HA -0.032 4.276 4.320 -0.019 0.000 0.218 184 A C 2.343 179.842 177.584 -0.143 0.000 1.169 184 A CA 1.848 53.795 52.037 -0.149 0.000 0.635 184 A CB -1.358 17.480 19.000 -0.271 0.000 0.810 184 A HN 0.494 nan 8.150 nan 0.000 0.445 185 T N 0.158 114.736 114.554 0.040 0.000 2.737 185 T HA -0.071 4.267 4.350 -0.019 0.000 0.265 185 T C 1.791 176.466 174.700 -0.042 0.000 1.038 185 T CA 1.537 63.680 62.100 0.072 0.000 1.144 185 T CB -0.351 68.594 68.868 0.128 0.000 0.866 185 T HN 0.384 nan 8.240 nan 0.000 0.434 186 I N 0.990 121.529 120.570 -0.052 0.000 2.226 186 I HA -0.174 3.984 4.170 -0.019 0.000 0.245 186 I C 2.741 178.815 176.117 -0.071 0.000 1.100 186 I CA 0.918 62.169 61.300 -0.082 0.000 1.374 186 I CB -0.296 37.650 38.000 -0.090 0.000 1.057 186 I HN 0.208 nan 8.210 nan 0.000 0.413 187 S N 0.651 116.300 115.700 -0.086 0.000 2.359 187 S HA -0.166 4.292 4.470 -0.019 0.000 0.224 187 S C 2.064 176.595 174.600 -0.116 0.000 1.035 187 S CA 1.454 59.602 58.200 -0.087 0.000 1.018 187 S CB -0.321 62.815 63.200 -0.106 0.000 0.876 187 S HN 0.333 nan 8.310 nan 0.000 0.448 188 L N 0.963 122.037 121.223 -0.249 0.000 2.046 188 L HA -0.091 4.237 4.340 -0.019 0.000 0.208 188 L C 2.678 179.409 176.870 -0.232 0.000 1.077 188 L CA 1.597 56.134 54.840 -0.505 0.000 0.747 188 L CB -0.581 40.827 42.059 -1.085 0.000 0.896 188 L HN 0.384 nan 8.230 nan 0.000 0.432 189 E N 0.004 120.181 120.200 -0.039 0.000 2.058 189 E HA -0.216 4.122 4.350 -0.019 0.000 0.194 189 E C 1.906 178.694 176.600 0.313 0.000 0.997 189 E CA 1.308 57.859 56.400 0.252 0.000 0.801 189 E CB -0.191 29.638 29.700 0.215 0.000 0.746 189 E HN 0.444 nan 8.360 nan 0.000 0.450 190 N N 0.269 119.076 118.700 0.179 0.000 2.289 190 N HA -0.068 4.660 4.740 -0.019 0.000 0.184 190 N C 1.408 177.027 175.510 0.182 0.000 1.016 190 N CA 0.883 54.036 53.050 0.172 0.000 0.872 190 N CB -0.025 38.512 38.487 0.082 0.000 0.973 190 N HN -0.037 nan 8.380 nan 0.000 0.433 191 S N -0.609 115.197 115.700 0.177 0.000 2.556 191 S HA 0.030 4.488 4.470 -0.019 0.000 0.216 191 S C 1.179 175.958 174.600 0.297 0.000 0.970 191 S CA -0.626 57.677 58.200 0.172 0.000 0.912 191 S CB 0.161 63.416 63.200 0.092 0.000 0.790 191 S HN 0.455 nan 8.310 nan 0.000 0.504 192 W N 2.693 124.166 121.300 0.288 0.000 2.318 192 W HA -0.202 4.447 4.660 -0.018 0.000 0.313 192 W C 2.428 179.035 176.519 0.147 0.000 1.221 192 W CA 1.513 59.063 57.345 0.342 0.000 1.266 192 W CB -0.852 28.815 29.460 0.346 0.000 1.150 192 W HN 0.241 nan 8.180 nan 0.000 0.496 193 S N -0.294 115.423 115.700 0.028 0.000 2.351 193 S HA -0.155 4.304 4.470 -0.019 0.000 0.220 193 S C 2.086 176.562 174.600 -0.206 0.000 1.035 193 S CA 2.199 60.272 58.200 -0.211 0.000 1.031 193 S CB -1.290 61.900 63.200 -0.017 0.000 0.928 193 S HN 0.420 nan 8.310 nan 0.000 0.433 194 G N 1.124 109.870 108.800 -0.090 0.000 2.442 194 G HA2 -0.149 3.799 3.960 -0.019 0.000 0.219 194 G HA3 -0.149 3.799 3.960 -0.019 0.000 0.219 194 G C 1.441 176.224 174.900 -0.194 0.000 1.141 194 G CA 0.849 45.877 45.100 -0.121 0.000 0.763 194 G HN 0.493 nan 8.290 nan 0.000 0.554 195 L N 0.562 121.708 121.223 -0.128 0.000 2.093 195 L HA -0.064 4.265 4.340 -0.019 0.000 0.208 195 L C 3.190 179.936 176.870 -0.206 0.000 1.085 195 L CA 1.111 55.870 54.840 -0.136 0.000 0.755 195 L CB -0.212 41.905 42.059 0.097 0.000 0.904 195 L HN 0.177 nan 8.230 nan 0.000 0.435 196 S N -0.570 114.961 115.700 -0.282 0.000 2.368 196 S HA -0.217 4.241 4.470 -0.019 0.000 0.225 196 S C 1.927 176.373 174.600 -0.255 0.000 1.030 196 S CA 1.311 59.315 58.200 -0.328 0.000 0.999 196 S CB -0.097 62.739 63.200 -0.606 0.000 0.844 196 S HN 0.305 nan 8.310 nan 0.000 0.459 197 K N 0.910 121.152 120.400 -0.263 0.000 1.985 197 K HA -0.102 4.206 4.320 -0.019 0.000 0.210 197 K C 2.138 178.604 176.600 -0.224 0.000 1.047 197 K CA 1.181 57.341 56.287 -0.211 0.000 0.932 197 K CB -0.108 32.279 32.500 -0.187 0.000 0.716 197 K HN 0.148 nan 8.250 nan 0.000 0.439 198 Q N 0.399 119.977 119.800 -0.370 0.000 2.291 198 Q HA -0.125 4.203 4.340 -0.019 0.000 0.206 198 Q C 2.009 177.783 176.000 -0.376 0.000 0.976 198 Q CA 0.807 56.268 55.803 -0.570 0.000 0.875 198 Q CB -0.081 27.854 28.738 -1.338 0.000 0.927 198 Q HN 0.398 nan 8.270 nan 0.000 0.450 199 I N 0.634 121.086 120.570 -0.196 0.000 2.286 199 I HA -0.206 3.952 4.170 -0.019 0.000 0.245 199 I C 2.170 178.394 176.117 0.179 0.000 1.104 199 I CA 1.229 62.608 61.300 0.131 0.000 1.397 199 I CB -1.045 37.032 38.000 0.128 0.000 1.072 199 I HN 0.245 nan 8.210 nan 0.000 0.417 200 Q N 0.133 119.955 119.800 0.036 0.000 2.123 200 Q HA -0.059 4.269 4.340 -0.019 0.000 0.199 200 Q C 2.381 178.404 176.000 0.038 0.000 0.966 200 Q CA 1.014 56.830 55.803 0.022 0.000 0.845 200 Q CB -0.027 28.686 28.738 -0.043 0.000 0.907 200 Q HN 0.457 nan 8.270 nan 0.000 0.439 201 L N -0.064 121.170 121.223 0.018 0.000 2.141 201 L HA -0.097 4.231 4.340 -0.019 0.000 0.209 201 L C 2.402 179.337 176.870 0.109 0.000 1.094 201 L CA 0.692 55.552 54.840 0.033 0.000 0.763 201 L CB -0.604 41.451 42.059 -0.007 0.000 0.908 201 L HN 0.217 nan 8.230 nan 0.000 0.437 202 A N -0.395 122.546 122.820 0.202 0.000 1.972 202 A HA -0.267 4.041 4.320 -0.019 0.000 0.219 202 A C 2.206 179.972 177.584 0.304 0.000 1.169 202 A CA 1.416 53.624 52.037 0.285 0.000 0.635 202 A CB -0.485 18.740 19.000 0.375 0.000 0.810 202 A HN 0.438 nan 8.150 nan 0.000 0.446 203 Q N -1.208 118.764 119.800 0.286 0.000 2.197 203 Q HA -0.217 4.111 4.340 -0.019 0.000 0.211 203 Q C 1.443 177.489 176.000 0.076 0.000 0.993 203 Q CA 1.464 57.331 55.803 0.106 0.000 0.883 203 Q CB -0.304 28.411 28.738 -0.038 0.000 0.916 203 Q HN 0.659 nan 8.270 nan 0.000 0.418 204 G N -0.907 107.937 108.800 0.073 0.000 3.863 204 G HA2 0.093 4.041 3.960 -0.019 0.000 0.290 204 G HA3 0.093 4.041 3.960 -0.019 0.000 0.290 204 G C -0.004 174.932 174.900 0.060 0.000 1.018 204 G CA -0.385 44.744 45.100 0.049 0.000 0.824 204 G HN 0.201 nan 8.290 nan 0.000 0.507 205 N N 1.081 119.835 118.700 0.089 0.000 2.433 205 N HA 0.027 4.755 4.740 -0.019 0.000 0.270 205 N C 0.116 175.676 175.510 0.084 0.000 1.354 205 N CA -0.367 52.730 53.050 0.078 0.000 0.889 205 N CB -0.053 38.487 38.487 0.088 0.000 1.285 205 N HN 0.005 nan 8.380 nan 0.000 0.503 206 N N 0.807 119.563 118.700 0.095 0.000 2.710 206 N HA -0.204 4.524 4.740 -0.019 0.000 0.249 206 N C 0.771 176.330 175.510 0.081 0.000 1.059 206 N CA 1.378 54.482 53.050 0.091 0.000 0.720 206 N CB -1.435 37.079 38.487 0.046 0.000 0.983 206 N HN 0.706 nan 8.380 nan 0.000 0.544 207 G N -2.558 106.325 108.800 0.137 0.000 2.162 207 G HA2 -0.328 3.620 3.960 -0.019 0.000 0.260 207 G HA3 -0.328 3.620 3.960 -0.019 0.000 0.260 207 G C 0.085 174.935 174.900 -0.084 0.000 0.976 207 G CA 0.385 45.461 45.100 -0.040 0.000 0.655 207 G HN 0.435 nan 8.290 nan 0.000 0.533 208 V N 1.703 121.623 119.914 0.010 0.000 2.539 208 V HA 0.635 4.744 4.120 -0.019 0.000 0.292 208 V C 0.618 176.816 176.094 0.173 0.000 1.045 208 V CA -1.017 61.280 62.300 -0.005 0.000 0.945 208 V CB 1.177 33.006 31.823 0.009 0.000 0.993 208 V HN 0.146 nan 8.190 nan 0.000 0.464 209 F N 4.297 124.235 119.950 -0.019 0.000 2.443 209 F HA 0.412 4.927 4.527 -0.020 0.000 0.353 209 F C 1.585 177.383 175.800 -0.004 0.000 1.101 209 F CA -0.771 57.224 58.000 -0.010 0.000 1.226 209 F CB 0.703 39.695 39.000 -0.014 0.000 1.140 209 F HN 0.474 nan 8.300 nan 0.000 0.557 210 R N 0.993 121.594 120.500 0.168 0.000 2.075 210 R HA -0.019 4.310 4.340 -0.019 0.000 0.232 210 R C 0.183 176.529 176.300 0.076 0.000 1.126 210 R CA 0.973 57.124 56.100 0.085 0.000 0.963 210 R CB -0.563 29.759 30.300 0.036 0.000 0.858 210 R HN 0.484 nan 8.270 nan 0.000 0.435 211 T N 2.761 117.356 114.554 0.068 0.000 2.840 211 T HA 0.371 4.710 4.350 -0.019 0.000 0.287 211 T C -2.693 172.072 174.700 0.108 0.000 0.991 211 T CA -1.658 60.474 62.100 0.054 0.000 0.964 211 T CB 2.676 71.544 68.868 0.001 0.000 0.954 211 T HN -0.102 nan 8.240 nan 0.000 0.438 212 P HA 0.318 nan 4.420 nan 0.000 0.271 212 P C -0.412 176.976 177.300 0.148 0.000 1.218 212 P CA -0.304 62.929 63.100 0.222 0.000 0.780 212 P CB 0.394 32.169 31.700 0.124 0.000 0.901 213 T N 1.855 116.528 114.554 0.200 0.000 2.837 213 T HA 0.332 4.670 4.350 -0.019 0.000 0.285 213 T C -0.116 174.632 174.700 0.080 0.000 0.984 213 T CA -0.396 61.767 62.100 0.104 0.000 1.049 213 T CB 0.578 69.512 68.868 0.110 0.000 0.947 213 T HN 0.006 nan 8.240 nan 0.000 0.472 214 V N 5.327 125.266 119.914 0.042 0.000 2.383 214 V HA 0.491 4.599 4.120 -0.019 0.000 0.275 214 V C -0.024 176.074 176.094 0.007 0.000 1.036 214 V CA -0.505 61.808 62.300 0.022 0.000 0.889 214 V CB 0.802 32.633 31.823 0.012 0.000 0.985 214 V HN 0.698 nan 8.190 nan 0.000 0.459 215 L N 4.485 125.703 121.223 -0.008 0.000 2.230 215 L HA 0.727 5.056 4.340 -0.019 0.000 0.255 215 L C -0.902 175.937 176.870 -0.051 0.000 1.039 215 L CA -1.072 53.745 54.840 -0.038 0.000 0.846 215 L CB 2.487 44.514 42.059 -0.055 0.000 1.419 215 L HN 0.274 nan 8.230 nan 0.000 0.435 216 V N 0.487 120.354 119.914 -0.079 0.000 2.448 216 V HA 0.270 4.378 4.120 -0.019 0.000 0.295 216 V C -0.837 175.185 176.094 -0.119 0.000 1.025 216 V CA -0.699 61.555 62.300 -0.077 0.000 0.859 216 V CB 1.795 33.578 31.823 -0.067 0.000 0.988 216 V HN 0.832 nan 8.190 nan 0.000 0.431 217 D N 2.961 123.300 120.400 -0.101 0.000 2.529 217 D HA 0.286 4.914 4.640 -0.019 0.000 0.273 217 D C 1.236 177.472 176.300 -0.107 0.000 1.197 217 D CA -0.345 53.577 54.000 -0.130 0.000 1.070 217 D CB 0.742 41.490 40.800 -0.087 0.000 1.134 217 D HN 0.249 nan 8.370 nan 0.000 0.590 218 S N -0.543 115.100 115.700 -0.095 0.000 2.378 218 S HA -0.276 4.182 4.470 -0.019 0.000 0.229 218 S C 1.493 176.108 174.600 0.025 0.000 1.052 218 S CA 2.090 60.297 58.200 0.011 0.000 1.084 218 S CB -0.489 62.749 63.200 0.063 0.000 0.950 218 S HN 0.619 nan 8.310 nan 0.000 0.440 219 K N 1.119 121.521 120.400 0.005 0.000 2.555 219 K HA 0.102 4.410 4.320 -0.019 0.000 0.193 219 K C 0.986 177.584 176.600 -0.003 0.000 1.032 219 K CA 0.747 57.037 56.287 0.005 0.000 1.004 219 K CB -0.673 31.828 32.500 0.001 0.000 0.804 219 K HN 0.449 nan 8.250 nan 0.000 0.496 220 G N 0.437 109.229 108.800 -0.013 0.000 2.137 220 G HA2 -0.230 3.718 3.960 -0.019 0.000 0.237 220 G HA3 -0.230 3.718 3.960 -0.019 0.000 0.237 220 G C -0.669 174.218 174.900 -0.021 0.000 1.002 220 G CA -0.004 45.086 45.100 -0.017 0.000 0.702 220 G HN 0.342 nan 8.290 nan 0.000 0.515 221 N N -0.185 118.499 118.700 -0.026 0.000 2.417 221 N HA 0.429 5.158 4.740 -0.019 0.000 0.300 221 N C 0.213 175.705 175.510 -0.029 0.000 1.102 221 N CA -0.722 52.314 53.050 -0.024 0.000 0.886 221 N CB 1.240 39.715 38.487 -0.020 0.000 1.203 221 N HN 0.326 nan 8.380 nan 0.000 0.496 222 R N 0.747 121.233 120.500 -0.023 0.000 2.401 222 R HA 0.295 4.623 4.340 -0.019 0.000 0.299 222 R C -0.817 175.470 176.300 -0.022 0.000 1.064 222 R CA -0.002 56.084 56.100 -0.022 0.000 1.000 222 R CB 0.328 30.619 30.300 -0.015 0.000 0.973 222 R HN 0.318 nan 8.270 nan 0.000 0.438 223 V N 4.046 123.946 119.914 -0.023 0.000 2.971 223 V HA 0.261 4.369 4.120 -0.019 0.000 0.309 223 V C -1.197 174.892 176.094 -0.009 0.000 1.130 223 V CA -0.702 61.586 62.300 -0.021 0.000 0.964 223 V CB 2.434 34.238 31.823 -0.031 0.000 1.029 223 V HN 0.780 nan 8.190 nan 0.000 0.427 224 Q N 4.817 124.614 119.800 -0.005 0.000 2.241 224 Q HA 0.518 4.846 4.340 -0.019 0.000 0.254 224 Q C -1.194 174.812 176.000 0.009 0.000 0.917 224 Q CA -0.719 55.091 55.803 0.012 0.000 0.919 224 Q CB 2.058 30.801 28.738 0.008 0.000 1.237 224 Q HN 0.546 nan 8.270 nan 0.000 0.434 225 I N 2.778 123.381 120.570 0.056 0.000 2.328 225 I HA 0.105 4.264 4.170 -0.019 0.000 0.287 225 I C 1.309 177.432 176.117 0.010 0.000 1.012 225 I CA -0.129 61.194 61.300 0.038 0.000 1.195 225 I CB 0.793 38.896 38.000 0.172 0.000 1.350 225 I HN 0.688 nan 8.210 nan 0.000 0.464 226 T N 2.132 116.552 114.554 -0.223 0.000 3.014 226 T HA 0.201 4.540 4.350 -0.019 0.000 0.250 226 T C 0.398 174.672 174.700 -0.710 0.000 1.060 226 T CA 0.055 61.985 62.100 -0.283 0.000 1.040 226 T CB 0.012 68.803 68.868 -0.127 0.000 0.971 226 T HN 0.654 nan 8.240 nan 0.000 0.497 227 N N -0.530 117.567 118.700 -1.005 0.000 3.116 227 N HA 0.336 5.064 4.740 -0.019 0.000 0.244 227 N C 0.538 175.567 175.510 -0.802 0.000 1.485 227 N CA -0.472 52.014 53.050 -0.940 0.000 0.884 227 N CB 1.355 39.585 38.487 -0.428 0.000 1.415 227 N HN 0.010 nan 8.380 nan 0.000 0.524 228 V N -3.046 116.536 119.914 -0.554 0.000 3.330 228 V HA -0.099 4.009 4.120 -0.019 0.000 0.273 228 V C 1.403 177.328 176.094 -0.281 0.000 1.179 228 V CA 1.873 63.928 62.300 -0.408 0.000 1.174 228 V CB -1.738 29.683 31.823 -0.669 0.000 0.794 228 V HN 0.930 nan 8.190 nan 0.000 0.527 229 T N -2.677 111.728 114.554 -0.249 0.000 3.129 229 T HA 0.103 4.442 4.350 -0.019 0.000 0.251 229 T C 1.042 175.671 174.700 -0.118 0.000 1.117 229 T CA 0.711 62.718 62.100 -0.155 0.000 1.034 229 T CB -0.293 68.497 68.868 -0.130 0.000 0.968 229 T HN 0.586 nan 8.240 nan 0.000 0.526 230 S N 1.045 116.662 115.700 -0.139 0.000 2.562 230 S HA 0.136 4.595 4.470 -0.019 0.000 0.281 230 S C 1.442 176.020 174.600 -0.037 0.000 1.333 230 S CA -0.654 57.493 58.200 -0.087 0.000 1.052 230 S CB 0.208 63.352 63.200 -0.093 0.000 0.884 230 S HN 0.349 nan 8.310 nan 0.000 0.506 231 N N 2.840 121.530 118.700 -0.018 0.000 2.192 231 N HA -0.130 4.599 4.740 -0.019 0.000 0.188 231 N C 1.764 177.297 175.510 0.038 0.000 1.013 231 N CA 1.337 54.393 53.050 0.010 0.000 0.863 231 N CB -0.536 37.958 38.487 0.012 0.000 0.990 231 N HN 0.502 nan 8.380 nan 0.000 0.430 232 V N 0.700 120.637 119.914 0.038 0.000 2.324 232 V HA -0.189 3.919 4.120 -0.019 0.000 0.250 232 V C 2.360 178.532 176.094 0.131 0.000 1.060 232 V CA 1.382 63.736 62.300 0.089 0.000 1.042 232 V CB -0.499 31.379 31.823 0.091 0.000 0.650 232 V HN 0.089 nan 8.190 nan 0.000 0.450 233 V N 0.482 120.451 119.914 0.092 0.000 2.599 233 V HA -0.123 3.985 4.120 -0.019 0.000 0.245 233 V C 2.678 178.810 176.094 0.064 0.000 1.046 233 V CA 1.902 64.258 62.300 0.094 0.000 1.065 233 V CB -0.612 31.243 31.823 0.053 0.000 0.703 233 V HN 0.782 nan 8.190 nan 0.000 0.464 234 T N -2.759 111.816 114.554 0.034 0.000 2.857 234 T HA -0.070 4.268 4.350 -0.019 0.000 0.266 234 T C 1.817 176.545 174.700 0.047 0.000 1.048 234 T CA 1.708 63.825 62.100 0.029 0.000 1.139 234 T CB -0.011 68.862 68.868 0.008 0.000 0.874 234 T HN 0.380 nan 8.240 nan 0.000 0.455 235 S N 0.519 116.256 115.700 0.061 0.000 2.891 235 S HA 0.201 4.660 4.470 -0.019 0.000 0.247 235 S C 1.924 176.586 174.600 0.103 0.000 1.063 235 S CA -0.183 58.060 58.200 0.072 0.000 0.857 235 S CB -0.301 62.940 63.200 0.069 0.000 0.800 235 S HN 0.349 nan 8.310 nan 0.000 0.540 236 N N 1.874 120.660 118.700 0.142 0.000 2.022 236 N HA 0.047 4.776 4.740 -0.019 0.000 0.194 236 N C 0.625 176.300 175.510 0.274 0.000 1.057 236 N CA 0.745 53.930 53.050 0.225 0.000 0.849 236 N CB -0.534 38.114 38.487 0.267 0.000 1.044 236 N HN 0.356 nan 8.380 nan 0.000 0.424 237 I N 1.661 122.408 120.570 0.295 0.000 2.752 237 I HA -0.134 4.024 4.170 -0.019 0.000 0.289 237 I C 0.785 176.921 176.117 0.032 0.000 1.197 237 I CA 0.310 61.692 61.300 0.137 0.000 1.432 237 I CB 0.564 38.683 38.000 0.198 0.000 1.359 237 I HN 0.282 nan 8.210 nan 0.000 0.571 238 Q N 6.841 126.599 119.800 -0.070 0.000 2.280 238 Q HA 0.377 4.706 4.340 -0.019 0.000 0.244 238 Q C -0.778 175.183 176.000 -0.066 0.000 0.847 238 Q CA 0.323 56.089 55.803 -0.062 0.000 0.945 238 Q CB 1.093 29.779 28.738 -0.088 0.000 1.115 238 Q HN 0.577 nan 8.270 nan 0.000 0.513 239 L N 0.776 121.981 121.223 -0.029 0.000 2.445 239 L HA 0.529 4.857 4.340 -0.019 0.000 0.262 239 L C -1.013 175.991 176.870 0.223 0.000 0.974 239 L CA -0.597 54.274 54.840 0.051 0.000 0.822 239 L CB 2.341 44.419 42.059 0.032 0.000 1.339 239 L HN -0.148 nan 8.230 nan 0.000 0.409 240 L N 2.962 124.254 121.223 0.115 0.000 2.341 240 L HA 0.473 4.802 4.340 -0.019 0.000 0.278 240 L C -0.708 176.079 176.870 -0.138 0.000 1.005 240 L CA -0.787 54.037 54.840 -0.028 0.000 0.818 240 L CB 2.159 44.177 42.059 -0.067 0.000 1.259 240 L HN 0.360 nan 8.230 nan 0.000 0.418 241 L N 4.231 125.121 121.223 -0.554 0.000 2.369 241 L HA 0.203 4.532 4.340 -0.019 0.000 0.279 241 L C 0.450 177.120 176.870 -0.334 0.000 1.108 241 L CA 0.366 54.858 54.840 -0.581 0.000 0.852 241 L CB 0.290 41.670 42.059 -1.131 0.000 1.169 241 L HN 0.531 nan 8.230 nan 0.000 0.452 242 N N 2.394 120.977 118.700 -0.195 0.000 2.411 242 N HA -0.100 4.629 4.740 -0.019 0.000 0.261 242 N C 1.058 176.479 175.510 -0.148 0.000 1.248 242 N CA 0.863 53.829 53.050 -0.139 0.000 0.885 242 N CB 1.113 39.544 38.487 -0.093 0.000 1.062 242 N HN 0.822 nan 8.380 nan 0.000 0.471 243 T N 1.331 115.808 114.554 -0.129 0.000 2.977 243 T HA -0.099 4.239 4.350 -0.019 0.000 0.271 243 T C 1.297 175.944 174.700 -0.089 0.000 1.105 243 T CA 1.056 63.086 62.100 -0.116 0.000 1.116 243 T CB -0.022 68.788 68.868 -0.096 0.000 0.878 243 T HN 0.523 nan 8.240 nan 0.000 0.509 244 K N 1.245 121.598 120.400 -0.079 0.000 2.574 244 K HA 0.067 4.375 4.320 -0.019 0.000 0.193 244 K C 0.723 177.286 176.600 -0.061 0.000 1.035 244 K CA 0.521 56.771 56.287 -0.061 0.000 0.982 244 K CB 0.012 32.480 32.500 -0.053 0.000 0.795 244 K HN 0.351 nan 8.250 nan 0.000 0.491 245 N N 0.069 118.721 118.700 -0.081 0.000 2.238 245 N HA 0.220 4.948 4.740 -0.019 0.000 0.235 245 N C -0.235 175.228 175.510 -0.078 0.000 1.209 245 N CA 0.126 53.129 53.050 -0.078 0.000 0.879 245 N CB 0.940 39.365 38.487 -0.102 0.000 1.136 245 N HN 0.055 nan 8.380 nan 0.000 0.517 246 I N 0.000 120.522 120.570 -0.080 0.000 2.984 246 I HA 0.000 4.158 4.170 -0.019 0.000 0.288 246 I CA 0.000 61.255 61.300 -0.074 0.000 1.566 246 I CB 0.000 37.932 38.000 -0.113 0.000 1.214 246 I HN 0.000 nan 8.210 nan 0.000 0.494