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 1yrw_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKTVVFAYHD MGCLGIEALL AAGYEISAIF THTDXXXXXX FYGSVARLAA DATA SEQUENCE ERGIPVYAPD NVNHPLWVER IAQLSPDVIF SFYYRHLIYD EILQLAPAGA DATA SEQUENCE FNLHGSLLPK YRGRAPLNWV LVNGETETGV TLHRMVKRAD AGAIVAQLRI DATA SEQUENCE AIAPDDIAIT LHHKLCHAAR QLLEQTLPAI KHGNILEIAQ RENEATCFGR DATA SEQUENCE RTPDDSFLEW HKPASVLHNM VRAVADPWPG AFSYVGNQKF TVWSSRVHPX DATA SEQUENCE XXKAQPGSVI SVAPLLIACG DGALEIVTGQ AGDGITMQGS QLAQTLGLVQ 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.340 176.300 0.066 0.000 1.140 1 M CA 0.000 55.251 55.300 -0.082 0.000 0.988 1 M CB 0.000 32.462 32.600 -0.229 0.000 1.302 2 K N 1.987 122.457 120.400 0.118 0.000 2.110 2 K HA 0.835 5.126 4.320 -0.048 0.000 0.263 2 K C -0.883 175.859 176.600 0.236 0.000 0.975 2 K CA -0.654 55.733 56.287 0.168 0.000 0.895 2 K CB 2.344 34.912 32.500 0.114 0.000 1.060 2 K HN 0.578 nan 8.250 nan 0.000 0.448 3 T N 0.505 115.215 114.554 0.260 0.000 2.868 3 T HA 0.361 4.682 4.350 -0.048 0.000 0.306 3 T C -1.654 173.171 174.700 0.208 0.000 1.224 3 T CA -0.678 61.588 62.100 0.277 0.000 1.012 3 T CB 1.713 70.847 68.868 0.445 0.000 1.221 3 T HN 0.358 nan 8.240 nan 0.000 0.499 4 V N 3.733 123.757 119.914 0.183 0.000 2.459 4 V HA 0.667 4.758 4.120 -0.048 0.000 0.295 4 V C -0.381 175.777 176.094 0.106 0.000 1.029 4 V CA -0.527 61.851 62.300 0.131 0.000 0.874 4 V CB 1.727 33.629 31.823 0.132 0.000 0.985 4 V HN 0.780 nan 8.190 nan 0.000 0.438 5 V N 5.245 125.170 119.914 0.019 0.000 2.555 5 V HA 0.558 4.648 4.120 -0.048 0.000 0.302 5 V C -0.863 175.120 176.094 -0.184 0.000 1.038 5 V CA -0.624 61.694 62.300 0.030 0.000 0.887 5 V CB 1.812 33.704 31.823 0.115 0.000 0.991 5 V HN 0.663 nan 8.190 nan 0.000 0.434 6 F N 2.895 122.799 119.950 -0.077 0.000 2.426 6 F HA 0.834 5.331 4.527 -0.049 0.000 0.348 6 F C 0.396 176.224 175.800 0.047 0.000 1.124 6 F CA -0.295 57.566 58.000 -0.232 0.000 1.008 6 F CB 1.849 40.427 39.000 -0.703 0.000 1.139 6 F HN 0.634 nan 8.300 nan 0.000 0.452 7 A N 3.216 126.239 122.820 0.338 0.000 2.604 7 A HA 0.802 5.093 4.320 -0.048 0.000 0.295 7 A C -2.388 175.461 177.584 0.443 0.000 1.067 7 A CA -0.666 51.626 52.037 0.426 0.000 0.683 7 A CB 1.670 20.893 19.000 0.373 0.000 1.281 7 A HN 0.649 nan 8.150 nan 0.000 0.407 8 Y N 1.304 121.772 120.300 0.281 0.000 2.641 8 Y HA 0.588 5.113 4.550 -0.042 0.000 0.333 8 Y C -0.108 175.936 175.900 0.240 0.000 1.174 8 Y CA 0.378 58.609 58.100 0.219 0.000 1.057 8 Y CB 0.994 39.606 38.460 0.253 0.000 1.322 8 Y HN 1.320 nan 8.280 nan 0.000 0.457 9 H N 1.038 119.660 119.070 -0.747 0.000 1.635 9 H HA -0.204 4.322 4.556 -0.049 0.000 0.093 9 H C -0.014 175.154 175.328 -0.267 0.000 0.999 9 H CA 1.267 56.888 56.048 -0.712 0.000 1.853 9 H CB -0.146 29.267 29.762 -0.582 0.000 2.240 9 H HN 0.911 nan 8.280 nan 0.000 0.933 10 D N 0.701 121.162 120.400 0.102 0.000 2.144 10 D HA -0.115 4.496 4.640 -0.048 0.000 0.199 10 D C 2.375 178.650 176.300 -0.043 0.000 0.984 10 D CA 1.596 55.651 54.000 0.092 0.000 0.834 10 D CB -0.049 40.919 40.800 0.281 0.000 0.955 10 D HN 0.279 nan 8.370 nan 0.000 0.465 11 M N 0.271 119.776 119.600 -0.159 0.000 2.159 11 M HA -0.061 4.390 4.480 -0.048 0.000 0.263 11 M C 2.350 178.561 176.300 -0.149 0.000 1.063 11 M CA 1.111 56.210 55.300 -0.335 0.000 1.110 11 M CB -1.244 30.806 32.600 -0.917 0.000 1.374 11 M HN 0.007 nan 8.290 nan 0.000 0.411 12 G N -0.548 108.270 108.800 0.030 0.000 2.418 12 G HA2 -0.189 3.742 3.960 -0.048 0.000 0.217 12 G HA3 -0.189 3.742 3.960 -0.048 0.000 0.217 12 G C 1.704 176.621 174.900 0.030 0.000 1.158 12 G CA 0.987 46.186 45.100 0.164 0.000 0.771 12 G HN 0.470 nan 8.290 nan 0.000 0.545 13 C N 0.702 119.987 119.300 -0.025 0.000 2.432 13 C HA -0.009 4.422 4.460 -0.048 0.000 0.277 13 C C 2.872 177.795 174.990 -0.113 0.000 1.249 13 C CA 0.997 59.985 59.018 -0.050 0.000 1.725 13 C CB -1.067 26.647 27.740 -0.043 0.000 2.028 13 C HN 0.582 nan 8.230 nan 0.000 0.477 14 L N 1.283 122.409 121.223 -0.162 0.000 2.201 14 L HA 0.223 4.534 4.340 -0.048 0.000 0.212 14 L C 2.217 178.869 176.870 -0.365 0.000 1.105 14 L CA 2.316 57.027 54.840 -0.215 0.000 0.775 14 L CB -1.654 40.286 42.059 -0.198 0.000 0.913 14 L HN 0.198 nan 8.230 nan 0.000 0.440 15 G N 0.523 108.974 108.800 -0.582 0.000 2.402 15 G HA2 -0.116 3.815 3.960 -0.048 0.000 0.216 15 G HA3 -0.116 3.815 3.960 -0.048 0.000 0.216 15 G C 1.591 176.130 174.900 -0.602 0.000 1.162 15 G CA 1.075 45.445 45.100 -1.217 0.000 0.777 15 G HN 0.451 nan 8.290 nan 0.000 0.539 16 I N 0.611 121.053 120.570 -0.214 0.000 2.179 16 I HA -0.155 3.986 4.170 -0.048 0.000 0.242 16 I C 2.769 178.830 176.117 -0.094 0.000 1.088 16 I CA 1.281 62.557 61.300 -0.040 0.000 1.357 16 I CB -0.238 37.773 38.000 0.019 0.000 1.051 16 I HN 0.243 nan 8.210 nan 0.000 0.409 17 E N 0.867 120.995 120.200 -0.120 0.000 2.085 17 E HA -0.230 4.091 4.350 -0.048 0.000 0.194 17 E C 2.318 178.850 176.600 -0.114 0.000 0.994 17 E CA 1.337 57.679 56.400 -0.097 0.000 0.801 17 E CB -0.224 29.420 29.700 -0.094 0.000 0.743 17 E HN 0.537 nan 8.360 nan 0.000 0.453 18 A N 1.000 123.707 122.820 -0.188 0.000 1.930 18 A HA -0.121 4.170 4.320 -0.048 0.000 0.217 18 A C 2.164 179.651 177.584 -0.161 0.000 1.175 18 A CA 0.875 52.801 52.037 -0.186 0.000 0.627 18 A CB -0.488 18.350 19.000 -0.270 0.000 0.815 18 A HN 0.122 nan 8.150 nan 0.000 0.443 19 L N -0.652 120.440 121.223 -0.218 0.000 2.056 19 L HA -0.157 4.154 4.340 -0.048 0.000 0.207 19 L C 2.530 179.417 176.870 0.029 0.000 1.078 19 L CA 0.973 55.677 54.840 -0.226 0.000 0.749 19 L CB -0.445 41.438 42.059 -0.292 0.000 0.901 19 L HN 0.379 nan 8.230 nan 0.000 0.433 20 L N -0.591 120.637 121.223 0.008 0.000 2.056 20 L HA -0.176 4.135 4.340 -0.048 0.000 0.207 20 L C 2.798 179.697 176.870 0.049 0.000 1.078 20 L CA 1.126 55.994 54.840 0.046 0.000 0.749 20 L CB -0.679 41.389 42.059 0.016 0.000 0.901 20 L HN 0.239 nan 8.230 nan 0.000 0.433 21 A N -0.136 122.695 122.820 0.018 0.000 2.015 21 A HA -0.024 4.267 4.320 -0.048 0.000 0.219 21 A C 2.267 179.881 177.584 0.050 0.000 1.163 21 A CA 1.380 53.427 52.037 0.018 0.000 0.646 21 A CB -0.453 18.540 19.000 -0.012 0.000 0.806 21 A HN 0.381 nan 8.150 nan 0.000 0.448 22 A N -1.730 121.150 122.820 0.100 0.000 2.251 22 A HA 0.425 4.716 4.320 -0.048 0.000 0.209 22 A C 1.689 179.368 177.584 0.159 0.000 1.187 22 A CA 1.090 53.225 52.037 0.164 0.000 0.823 22 A CB -0.908 18.259 19.000 0.279 0.000 0.846 22 A HN 1.803 nan 8.150 nan 0.000 0.486 23 G N -2.193 106.687 108.800 0.132 0.000 2.141 23 G HA2 -0.289 3.642 3.960 -0.048 0.000 0.242 23 G HA3 -0.289 3.642 3.960 -0.048 0.000 0.242 23 G C -0.028 174.911 174.900 0.065 0.000 0.982 23 G CA 0.247 45.384 45.100 0.062 0.000 0.662 23 G HN 0.405 nan 8.290 nan 0.000 0.527 24 Y N 0.676 120.995 120.300 0.031 0.000 2.397 24 Y HA 0.445 4.966 4.550 -0.048 0.000 0.335 24 Y C 0.989 176.923 175.900 0.056 0.000 1.213 24 Y CA -0.050 58.086 58.100 0.060 0.000 1.391 24 Y CB 0.748 39.259 38.460 0.085 0.000 1.293 24 Y HN 0.244 nan 8.280 nan 0.000 0.557 25 E N 3.783 124.112 120.200 0.214 0.000 2.046 25 E HA 0.316 4.637 4.350 -0.048 0.000 0.279 25 E C -1.209 175.494 176.600 0.171 0.000 0.989 25 E CA -0.343 56.144 56.400 0.145 0.000 0.798 25 E CB 0.271 30.029 29.700 0.097 0.000 1.086 25 E HN 0.549 nan 8.360 nan 0.000 0.399 26 I N 4.545 125.200 120.570 0.141 0.000 2.291 26 I HA 0.036 4.177 4.170 -0.048 0.000 0.292 26 I C 1.006 177.181 176.117 0.096 0.000 1.064 26 I CA -0.149 61.227 61.300 0.128 0.000 1.269 26 I CB 1.324 39.383 38.000 0.098 0.000 1.418 26 I HN 0.544 nan 8.210 nan 0.000 0.485 27 S N 4.683 120.449 115.700 0.110 0.000 2.414 27 S HA 0.212 4.653 4.470 -0.048 0.000 0.227 27 S C 0.697 175.355 174.600 0.096 0.000 1.022 27 S CA 0.448 58.708 58.200 0.101 0.000 0.958 27 S CB 0.188 63.458 63.200 0.117 0.000 0.797 27 S HN 0.808 nan 8.310 nan 0.000 0.493 28 A N 0.254 123.127 122.820 0.090 0.000 2.605 28 A HA 0.724 5.015 4.320 -0.048 0.000 0.294 28 A C -1.725 175.846 177.584 -0.020 0.000 1.062 28 A CA -0.706 51.362 52.037 0.052 0.000 0.682 28 A CB 0.824 19.931 19.000 0.179 0.000 1.278 28 A HN 0.189 nan 8.150 nan 0.000 0.410 29 I N 0.745 121.223 120.570 -0.154 0.000 2.498 29 I HA 0.510 4.651 4.170 -0.048 0.000 0.290 29 I C -1.393 174.513 176.117 -0.352 0.000 1.032 29 I CA -0.336 60.864 61.300 -0.166 0.000 1.073 29 I CB 1.873 39.815 38.000 -0.098 0.000 1.251 29 I HN 0.564 nan 8.210 nan 0.000 0.426 30 F N 3.900 123.630 119.950 -0.366 0.000 2.436 30 F HA 0.614 5.111 4.527 -0.049 0.000 0.340 30 F C 0.569 176.303 175.800 -0.110 0.000 1.113 30 F CA -0.142 57.659 58.000 -0.331 0.000 1.022 30 F CB 2.022 40.550 39.000 -0.786 0.000 1.128 30 F HN 0.350 nan 8.300 nan 0.000 0.466 31 T N 1.391 116.013 114.554 0.114 0.000 2.590 31 T HA 0.477 4.798 4.350 -0.048 0.000 0.282 31 T C -1.553 173.041 174.700 -0.177 0.000 0.989 31 T CA -0.585 61.532 62.100 0.029 0.000 1.091 31 T CB 0.908 69.838 68.868 0.104 0.000 1.460 31 T HN 0.500 nan 8.240 nan 0.000 0.499 32 H N 0.633 119.716 119.070 0.023 0.000 2.747 32 H HA 0.484 5.010 4.556 -0.050 0.000 0.371 32 H C -0.102 175.207 175.328 -0.032 0.000 1.161 32 H CA -0.428 55.506 56.048 -0.190 0.000 1.167 32 H CB 1.371 30.720 29.762 -0.688 0.000 1.732 32 H HN 0.812 nan 8.280 nan 0.000 0.544 33 T N -0.580 114.045 114.554 0.118 0.000 2.849 33 T HA 0.202 4.523 4.350 -0.048 0.000 0.284 33 T C 0.288 175.067 174.700 0.132 0.000 1.004 33 T CA -0.908 61.264 62.100 0.121 0.000 1.021 33 T CB 1.011 69.929 68.868 0.083 0.000 1.013 33 T HN 0.358 nan 8.240 nan 0.000 0.527 42 Y N 1.772 121.343 120.300 -1.215 0.000 2.334 42 Y HA 0.828 5.346 4.550 -0.052 0.000 0.325 42 Y C 0.972 176.567 175.900 -0.508 0.000 1.308 42 Y CA -1.735 55.818 58.100 -0.912 0.000 1.389 42 Y CB -0.281 37.291 38.460 -1.482 0.000 1.328 42 Y HN 0.196 nan 8.280 nan 0.000 0.532 43 G N 0.295 109.014 108.800 -0.136 0.000 2.544 43 G HA2 0.297 4.228 3.960 -0.048 0.000 0.242 43 G HA3 0.297 4.228 3.960 -0.048 0.000 0.242 43 G C -0.613 174.220 174.900 -0.111 0.000 1.247 43 G CA -0.425 44.608 45.100 -0.111 0.000 0.840 43 G HN 0.766 nan 8.290 nan 0.000 0.578 44 S N 0.888 116.524 115.700 -0.108 0.000 2.422 44 S HA 0.214 4.655 4.470 -0.048 0.000 0.298 44 S C 1.349 175.927 174.600 -0.038 0.000 1.118 44 S CA -0.868 57.285 58.200 -0.078 0.000 1.083 44 S CB 1.306 64.465 63.200 -0.068 0.000 0.971 44 S HN 0.356 nan 8.310 nan 0.000 0.478 45 V N 5.781 125.688 119.914 -0.011 0.000 2.407 45 V HA -0.133 3.957 4.120 -0.048 0.000 0.248 45 V C 2.709 178.810 176.094 0.012 0.000 1.055 45 V CA 2.324 64.638 62.300 0.024 0.000 1.049 45 V CB -1.246 30.634 31.823 0.095 0.000 0.662 45 V HN 0.967 nan 8.190 nan 0.000 0.455 46 A N 0.355 123.189 122.820 0.023 0.000 1.877 46 A HA -0.242 4.049 4.320 -0.048 0.000 0.216 46 A C 2.539 180.104 177.584 -0.032 0.000 1.186 46 A CA 2.611 54.641 52.037 -0.012 0.000 0.620 46 A CB -0.748 18.256 19.000 0.005 0.000 0.822 46 A HN 0.506 nan 8.150 nan 0.000 0.443 47 R N -0.519 119.964 120.500 -0.028 0.000 2.081 47 R HA -0.021 4.290 4.340 -0.048 0.000 0.235 47 R C 2.130 178.408 176.300 -0.037 0.000 1.131 47 R CA 1.860 57.939 56.100 -0.036 0.000 0.960 47 R CB -1.639 28.636 30.300 -0.041 0.000 0.856 47 R HN 0.668 nan 8.270 nan 0.000 0.436 48 L N 0.064 121.267 121.223 -0.033 0.000 2.046 48 L HA 0.098 4.409 4.340 -0.048 0.000 0.208 48 L C 2.753 179.604 176.870 -0.032 0.000 1.077 48 L CA 2.174 56.995 54.840 -0.030 0.000 0.747 48 L CB -0.730 41.314 42.059 -0.026 0.000 0.896 48 L HN 0.425 nan 8.230 nan 0.000 0.432 49 A N -0.341 122.456 122.820 -0.038 0.000 1.873 49 A HA -0.065 4.226 4.320 -0.048 0.000 0.215 49 A C 2.473 180.021 177.584 -0.060 0.000 1.186 49 A CA 1.778 53.784 52.037 -0.052 0.000 0.616 49 A CB -1.272 17.680 19.000 -0.079 0.000 0.823 49 A HN 0.574 nan 8.150 nan 0.000 0.442 50 A N -0.109 122.674 122.820 -0.063 0.000 1.940 50 A HA -0.212 4.079 4.320 -0.048 0.000 0.219 50 A C 1.914 179.472 177.584 -0.044 0.000 1.176 50 A CA 1.789 53.790 52.037 -0.060 0.000 0.631 50 A CB -0.556 18.410 19.000 -0.055 0.000 0.814 50 A HN 0.666 nan 8.150 nan 0.000 0.446 51 E N -0.828 119.349 120.200 -0.038 0.000 2.107 51 E HA -0.094 4.227 4.350 -0.048 0.000 0.191 51 E C 1.834 178.419 176.600 -0.026 0.000 0.982 51 E CA 0.585 56.967 56.400 -0.030 0.000 0.809 51 E CB -0.084 29.599 29.700 -0.028 0.000 0.756 51 E HN 0.369 nan 8.360 nan 0.000 0.459 52 R N -0.129 120.355 120.500 -0.026 0.000 2.310 52 R HA 0.054 4.365 4.340 -0.048 0.000 0.202 52 R C 0.891 177.180 176.300 -0.019 0.000 0.933 52 R CA 0.688 56.776 56.100 -0.019 0.000 1.054 52 R CB 0.426 30.717 30.300 -0.015 0.000 0.985 52 R HN 0.269 nan 8.270 nan 0.000 0.489 53 G N 1.975 110.758 108.800 -0.028 0.000 2.198 53 G HA2 -0.257 3.674 3.960 -0.048 0.000 0.257 53 G HA3 -0.257 3.674 3.960 -0.048 0.000 0.257 53 G C 0.052 174.933 174.900 -0.032 0.000 1.042 53 G CA -0.015 45.068 45.100 -0.029 0.000 0.791 53 G HN 0.283 nan 8.290 nan 0.000 0.502 54 I N 0.718 121.260 120.570 -0.047 0.000 2.354 54 I HA 0.290 4.431 4.170 -0.048 0.000 0.292 54 I C -1.912 174.137 176.117 -0.113 0.000 0.989 54 I CA -2.560 58.709 61.300 -0.052 0.000 1.188 54 I CB 1.783 39.760 38.000 -0.038 0.000 1.342 54 I HN -0.142 nan 8.210 nan 0.000 0.457 55 P HA 0.012 nan 4.420 nan 0.000 0.264 55 P C -0.864 176.151 177.300 -0.475 0.000 1.183 55 P CA 0.078 63.016 63.100 -0.269 0.000 0.763 55 P CB 0.747 32.385 31.700 -0.103 0.000 0.807 56 V N 5.042 124.500 119.914 -0.759 0.000 2.760 56 V HA 0.559 4.650 4.120 -0.048 0.000 0.309 56 V C -1.730 173.740 176.094 -1.039 0.000 1.077 56 V CA -0.565 61.300 62.300 -0.726 0.000 0.910 56 V CB 1.149 32.763 31.823 -0.350 0.000 1.008 56 V HN 0.341 nan 8.190 nan 0.000 0.424 57 Y N 3.961 123.990 120.300 -0.451 0.000 2.462 57 Y HA 0.793 5.315 4.550 -0.047 0.000 0.346 57 Y C 0.391 176.121 175.900 -0.285 0.000 0.976 57 Y CA -0.378 57.479 58.100 -0.405 0.000 1.044 57 Y CB 2.564 40.590 38.460 -0.722 0.000 1.230 57 Y HN 0.713 nan 8.280 nan 0.000 0.455 58 A N 2.971 125.805 122.820 0.023 0.000 3.105 58 A HA 0.421 4.712 4.320 -0.048 0.000 0.297 58 A C -2.680 174.967 177.584 0.104 0.000 0.977 58 A CA -1.293 50.785 52.037 0.068 0.000 1.020 58 A CB -0.627 18.414 19.000 0.068 0.000 1.098 58 A HN 0.444 nan 8.150 nan 0.000 0.497 59 P HA 0.125 nan 4.420 nan 0.000 0.269 59 P C -0.351 177.029 177.300 0.135 0.000 1.209 59 P CA 0.034 63.168 63.100 0.056 0.000 0.776 59 P CB 1.080 32.613 31.700 -0.278 0.000 0.876 60 D N 0.229 120.717 120.400 0.147 0.000 2.219 60 D HA -0.078 4.533 4.640 -0.048 0.000 0.205 60 D C 0.546 176.926 176.300 0.133 0.000 0.970 60 D CA 1.644 55.738 54.000 0.157 0.000 0.851 60 D CB 0.048 40.891 40.800 0.072 0.000 0.943 60 D HN 0.363 nan 8.370 nan 0.000 0.488 61 N N -0.452 118.309 118.700 0.101 0.000 2.503 61 N HA 0.029 4.740 4.740 -0.048 0.000 0.287 61 N C 0.127 175.664 175.510 0.044 0.000 1.096 61 N CA -0.279 52.807 53.050 0.060 0.000 0.936 61 N CB 1.925 40.416 38.487 0.008 0.000 1.570 61 N HN -0.203 nan 8.380 nan 0.000 0.504 62 V N 0.062 119.979 119.914 0.004 0.000 3.647 62 V HA 0.404 4.495 4.120 -0.048 0.000 0.279 62 V C 0.278 176.387 176.094 0.026 0.000 1.314 62 V CA -0.016 62.250 62.300 -0.055 0.000 1.125 62 V CB -0.349 31.381 31.823 -0.155 0.000 0.907 62 V HN 0.446 nan 8.190 nan 0.000 0.434 63 N N 2.707 121.287 118.700 -0.199 0.000 3.178 63 N HA 0.254 4.965 4.740 -0.048 0.000 0.300 63 N C -0.575 174.714 175.510 -0.369 0.000 1.242 63 N CA 0.405 52.963 53.050 -0.819 0.000 1.192 63 N CB -0.512 37.368 38.487 -1.011 0.000 1.463 63 N HN 0.875 nan 8.380 nan 0.000 0.539 64 H N -0.881 118.158 119.070 -0.052 0.000 3.046 64 H HA 0.237 4.764 4.556 -0.048 0.000 0.363 64 H C -1.973 173.473 175.328 0.197 0.000 1.203 64 H CA -1.243 54.875 56.048 0.117 0.000 1.169 64 H CB 2.257 32.105 29.762 0.144 0.000 1.851 64 H HN -0.102 nan 8.280 nan 0.000 0.546 65 P HA -0.180 nan 4.420 nan 0.000 0.219 65 P C 1.505 178.895 177.300 0.150 0.000 1.146 65 P CA 0.781 63.930 63.100 0.081 0.000 0.808 65 P CB 0.400 32.064 31.700 -0.059 0.000 0.779 66 L N -1.242 120.161 121.223 0.300 0.000 2.042 66 L HA -0.060 4.251 4.340 -0.048 0.000 0.210 66 L C 2.284 179.015 176.870 -0.230 0.000 1.076 66 L CA 1.872 56.670 54.840 -0.071 0.000 0.749 66 L CB -1.286 40.575 42.059 -0.329 0.000 0.893 66 L HN -0.117 nan 8.230 nan 0.000 0.432 67 W N -1.812 119.583 121.300 0.158 0.000 2.576 67 W HA 0.034 4.666 4.660 -0.047 0.000 0.270 67 W C 2.358 178.927 176.519 0.083 0.000 1.255 67 W CA 0.653 58.058 57.345 0.101 0.000 1.314 67 W CB -0.351 29.160 29.460 0.085 0.000 1.101 67 W HN -0.131 nan 8.180 nan 0.000 0.595 68 V N 0.589 120.682 119.914 0.299 0.000 2.343 68 V HA -0.309 3.782 4.120 -0.048 0.000 0.247 68 V C 2.181 178.352 176.094 0.129 0.000 1.051 68 V CA 2.334 64.758 62.300 0.207 0.000 1.036 68 V CB -0.772 31.155 31.823 0.173 0.000 0.654 68 V HN 0.094 nan 8.190 nan 0.000 0.451 69 E N 0.536 120.789 120.200 0.088 0.000 2.106 69 E HA -0.182 4.139 4.350 -0.048 0.000 0.192 69 E C 2.295 178.923 176.600 0.047 0.000 0.984 69 E CA 1.378 57.804 56.400 0.043 0.000 0.806 69 E CB -0.234 29.470 29.700 0.006 0.000 0.750 69 E HN 0.481 nan 8.360 nan 0.000 0.458 70 R N -0.181 120.350 120.500 0.051 0.000 2.081 70 R HA -0.015 4.296 4.340 -0.048 0.000 0.235 70 R C 2.484 178.872 176.300 0.147 0.000 1.131 70 R CA 1.618 57.758 56.100 0.067 0.000 0.960 70 R CB -0.353 29.976 30.300 0.048 0.000 0.856 70 R HN 0.291 nan 8.270 nan 0.000 0.436 71 I N 0.308 120.997 120.570 0.199 0.000 2.315 71 I HA -0.199 3.942 4.170 -0.048 0.000 0.248 71 I C 2.523 178.712 176.117 0.121 0.000 1.117 71 I CA 0.951 62.361 61.300 0.182 0.000 1.404 71 I CB -0.353 37.740 38.000 0.155 0.000 1.071 71 I HN 0.186 nan 8.210 nan 0.000 0.419 72 A N 0.210 123.086 122.820 0.093 0.000 1.933 72 A HA -0.220 4.071 4.320 -0.048 0.000 0.218 72 A C 2.249 179.868 177.584 0.059 0.000 1.175 72 A CA 1.333 53.408 52.037 0.063 0.000 0.628 72 A CB -0.416 18.611 19.000 0.044 0.000 0.814 72 A HN 0.366 nan 8.150 nan 0.000 0.444 73 Q N -0.373 119.463 119.800 0.060 0.000 2.291 73 Q HA -0.014 4.297 4.340 -0.048 0.000 0.205 73 Q C 1.890 177.928 176.000 0.064 0.000 0.970 73 Q CA 0.890 56.724 55.803 0.052 0.000 0.876 73 Q CB -0.341 28.422 28.738 0.042 0.000 0.935 73 Q HN 0.743 nan 8.270 nan 0.000 0.455 74 L N 0.074 121.349 121.223 0.087 0.000 2.478 74 L HA 0.007 4.318 4.340 -0.048 0.000 0.223 74 L C 0.442 177.364 176.870 0.086 0.000 1.140 74 L CA 0.022 54.921 54.840 0.097 0.000 0.842 74 L CB -0.115 42.024 42.059 0.133 0.000 0.953 74 L HN -0.037 nan 8.230 nan 0.000 0.452 75 S N -0.215 115.530 115.700 0.074 0.000 3.550 75 S HA -0.087 4.354 4.470 -0.048 0.000 0.372 75 S C -2.028 172.616 174.600 0.073 0.000 0.966 75 S CA -0.182 58.056 58.200 0.063 0.000 1.229 75 S CB -1.573 61.658 63.200 0.051 0.000 0.917 75 S HN 0.336 nan 8.310 nan 0.000 0.496 76 P HA 0.228 nan 4.420 nan 0.000 0.271 76 P C 0.381 177.730 177.300 0.082 0.000 1.218 76 P CA -0.217 62.942 63.100 0.099 0.000 0.780 76 P CB 0.661 32.428 31.700 0.111 0.000 0.901 77 D N 0.348 120.808 120.400 0.100 0.000 2.213 77 D HA 0.036 4.647 4.640 -0.048 0.000 0.205 77 D C 0.510 176.864 176.300 0.089 0.000 0.961 77 D CA 1.003 55.055 54.000 0.086 0.000 0.853 77 D CB 0.552 41.410 40.800 0.096 0.000 0.967 77 D HN 0.128 nan 8.370 nan 0.000 0.496 78 V N 0.368 120.350 119.914 0.113 0.000 3.087 78 V HA 0.427 4.518 4.120 -0.048 0.000 0.306 78 V C -1.698 174.387 176.094 -0.016 0.000 1.187 78 V CA -0.790 61.540 62.300 0.050 0.000 0.999 78 V CB 2.799 34.709 31.823 0.145 0.000 1.049 78 V HN -0.171 nan 8.190 nan 0.000 0.431 79 I N 4.637 125.095 120.570 -0.187 0.000 2.569 79 I HA 0.569 4.710 4.170 -0.048 0.000 0.296 79 I C -1.386 174.494 176.117 -0.395 0.000 1.028 79 I CA -0.441 60.785 61.300 -0.124 0.000 1.082 79 I CB 2.088 40.064 38.000 -0.040 0.000 1.264 79 I HN 0.493 nan 8.210 nan 0.000 0.429 80 F N 3.083 123.008 119.950 -0.041 0.000 2.532 80 F HA 0.457 4.956 4.527 -0.046 0.000 0.321 80 F C 0.253 175.827 175.800 -0.375 0.000 1.089 80 F CA -0.635 57.178 58.000 -0.313 0.000 0.926 80 F CB 2.175 40.786 39.000 -0.647 0.000 1.168 80 F HN 0.200 nan 8.300 nan 0.000 0.459 81 S N 3.104 118.655 115.700 -0.247 0.000 2.530 81 S HA 0.667 5.108 4.470 -0.048 0.000 0.322 81 S C -1.434 173.127 174.600 -0.066 0.000 1.085 81 S CA -0.373 57.769 58.200 -0.096 0.000 1.096 81 S CB -0.013 63.169 63.200 -0.030 0.000 0.988 81 S HN 0.366 nan 8.310 nan 0.000 0.466 82 F N 5.537 125.693 119.950 0.343 0.000 2.451 82 F HA 0.458 4.959 4.527 -0.043 0.000 0.367 82 F C -0.290 175.805 175.800 0.493 0.000 1.100 82 F CA -0.933 57.279 58.000 0.354 0.000 1.171 82 F CB 0.072 39.196 39.000 0.207 0.000 1.405 82 F HN 0.695 nan 8.300 nan 0.000 0.482 83 Y N -0.226 120.299 120.300 0.375 0.000 4.272 83 Y HA -0.346 4.178 4.550 -0.043 0.000 0.232 83 Y C 0.136 176.266 175.900 0.383 0.000 1.149 83 Y CA -0.240 58.047 58.100 0.312 0.000 1.961 83 Y CB -2.538 36.061 38.460 0.231 0.000 1.611 83 Y HN 0.497 nan 8.280 nan 0.000 0.682 84 Y N 1.145 121.643 120.300 0.329 0.000 2.497 84 Y HA 0.243 4.764 4.550 -0.050 0.000 0.334 84 Y C 1.491 177.541 175.900 0.250 0.000 1.199 84 Y CA -0.073 58.194 58.100 0.278 0.000 1.425 84 Y CB 0.573 39.155 38.460 0.204 0.000 1.291 84 Y HN 0.122 nan 8.280 nan 0.000 0.562 85 R N 2.751 123.219 120.500 -0.054 0.000 2.334 85 R HA 0.150 4.461 4.340 -0.048 0.000 0.216 85 R C -0.529 175.712 176.300 -0.099 0.000 0.905 85 R CA 0.087 56.068 56.100 -0.199 0.000 1.064 85 R CB 0.136 30.167 30.300 -0.448 0.000 1.046 85 R HN 0.732 nan 8.270 nan 0.000 0.508 86 H N -0.528 118.417 119.070 -0.210 0.000 2.710 86 H HA 0.195 4.723 4.556 -0.047 0.000 0.361 86 H C -0.849 174.534 175.328 0.091 0.000 1.175 86 H CA -1.475 54.528 56.048 -0.075 0.000 1.206 86 H CB 1.858 31.566 29.762 -0.089 0.000 1.750 86 H HN -0.149 nan 8.280 nan 0.000 0.553 87 L N 2.072 123.400 121.223 0.176 0.000 2.540 87 L HA 0.102 4.413 4.340 -0.048 0.000 0.276 87 L C -0.895 176.016 176.870 0.069 0.000 1.212 87 L CA 0.616 55.511 54.840 0.092 0.000 0.893 87 L CB -0.233 41.846 42.059 0.033 0.000 1.138 87 L HN 0.431 nan 8.230 nan 0.000 0.491 88 I N 7.294 127.851 120.570 -0.022 0.000 2.390 88 I HA 0.194 4.335 4.170 -0.048 0.000 0.283 88 I C -0.608 175.508 176.117 -0.003 0.000 1.016 88 I CA -0.954 60.250 61.300 -0.160 0.000 1.151 88 I CB 0.562 38.228 38.000 -0.556 0.000 1.293 88 I HN 0.557 nan 8.210 nan 0.000 0.458 89 Y N 3.378 123.615 120.300 -0.105 0.000 2.330 89 Y HA 0.172 4.693 4.550 -0.049 0.000 0.341 89 Y C 1.136 176.978 175.900 -0.096 0.000 1.278 89 Y CA -1.230 56.822 58.100 -0.079 0.000 1.453 89 Y CB 0.017 38.455 38.460 -0.037 0.000 1.342 89 Y HN 0.594 nan 8.280 nan 0.000 0.590 90 D N 0.449 120.806 120.400 -0.072 0.000 2.221 90 D HA -0.211 4.400 4.640 -0.048 0.000 0.204 90 D C 1.680 177.820 176.300 -0.266 0.000 0.982 90 D CA 1.710 55.609 54.000 -0.169 0.000 0.857 90 D CB 0.076 40.787 40.800 -0.149 0.000 0.934 90 D HN 0.737 nan 8.370 nan 0.000 0.475 91 E N -0.368 119.498 120.200 -0.555 0.000 2.204 91 E HA -0.111 4.210 4.350 -0.048 0.000 0.195 91 E C 1.852 178.327 176.600 -0.209 0.000 0.990 91 E CA 0.855 56.972 56.400 -0.471 0.000 0.821 91 E CB -0.111 29.132 29.700 -0.762 0.000 0.750 91 E HN 0.465 nan 8.360 nan 0.000 0.477 92 I N -0.531 119.982 120.570 -0.095 0.000 2.296 92 I HA -0.165 3.975 4.170 -0.048 0.000 0.242 92 I C 2.010 178.097 176.117 -0.050 0.000 1.087 92 I CA 0.480 61.789 61.300 0.014 0.000 1.393 92 I CB -0.135 37.914 38.000 0.081 0.000 1.093 92 I HN 0.103 nan 8.210 nan 0.000 0.421 93 L N 0.885 122.048 121.223 -0.101 0.000 2.127 93 L HA -0.229 4.082 4.340 -0.048 0.000 0.211 93 L C 2.592 179.391 176.870 -0.118 0.000 1.089 93 L CA 1.334 56.094 54.840 -0.135 0.000 0.757 93 L CB -0.775 41.181 42.059 -0.171 0.000 0.899 93 L HN 0.458 nan 8.230 nan 0.000 0.434 94 Q N 0.277 120.012 119.800 -0.110 0.000 2.488 94 Q HA -0.115 4.196 4.340 -0.048 0.000 0.211 94 Q C 1.970 177.930 176.000 -0.066 0.000 0.967 94 Q CA 0.899 56.645 55.803 -0.095 0.000 0.926 94 Q CB -0.216 28.462 28.738 -0.101 0.000 0.992 94 Q HN 0.541 nan 8.270 nan 0.000 0.506 95 L N 0.681 121.875 121.223 -0.048 0.000 2.275 95 L HA 0.059 4.370 4.340 -0.048 0.000 0.215 95 L C 1.036 177.900 176.870 -0.010 0.000 1.119 95 L CA 0.244 55.073 54.840 -0.018 0.000 0.790 95 L CB -0.158 41.906 42.059 0.009 0.000 0.919 95 L HN 0.240 nan 8.230 nan 0.000 0.443 96 A N 0.464 123.269 122.820 -0.026 0.000 2.316 96 A HA 0.341 4.632 4.320 -0.048 0.000 0.311 96 A C -1.388 176.181 177.584 -0.025 0.000 1.339 96 A CA -1.360 50.667 52.037 -0.017 0.000 0.960 96 A CB 0.077 19.055 19.000 -0.036 0.000 1.152 96 A HN -0.039 nan 8.150 nan 0.000 0.547 97 P HA -0.188 nan 4.420 nan 0.000 0.218 97 P C 1.171 178.478 177.300 0.011 0.000 1.148 97 P CA 1.898 64.998 63.100 0.001 0.000 0.822 97 P CB 0.238 31.946 31.700 0.012 0.000 0.784 98 A N -0.837 122.005 122.820 0.037 0.000 2.238 98 A HA 0.460 4.750 4.320 -0.048 0.000 0.208 98 A C 1.156 178.782 177.584 0.070 0.000 1.177 98 A CA 0.808 52.898 52.037 0.088 0.000 0.804 98 A CB -0.997 18.090 19.000 0.145 0.000 0.823 98 A HN 0.433 nan 8.150 nan 0.000 0.482 99 G N -2.169 106.589 108.800 -0.071 0.000 2.631 99 G HA2 0.458 4.389 3.960 -0.048 0.000 0.504 99 G HA3 0.458 4.389 3.960 -0.048 0.000 0.504 99 G C -0.341 174.284 174.900 -0.459 0.000 1.306 99 G CA -0.450 44.476 45.100 -0.290 0.000 0.897 99 G HN 1.678 nan 8.290 nan 0.000 0.520 100 A N -0.663 121.711 122.820 -0.743 0.000 2.386 100 A HA 0.940 5.231 4.320 -0.048 0.000 0.311 100 A C -1.018 175.947 177.584 -1.033 0.000 1.068 100 A CA -0.496 51.132 52.037 -0.681 0.000 0.743 100 A CB 1.139 19.896 19.000 -0.404 0.000 1.258 100 A HN 1.444 nan 8.150 nan 0.000 0.429 101 F N 0.868 120.582 119.950 -0.395 0.000 2.565 101 F HA 0.545 5.042 4.527 -0.049 0.000 0.313 101 F C 0.137 175.811 175.800 -0.211 0.000 1.091 101 F CA -0.580 57.261 58.000 -0.263 0.000 0.915 101 F CB 2.507 41.413 39.000 -0.157 0.000 1.208 101 F HN 0.651 nan 8.300 nan 0.000 0.453 102 N N 1.716 120.323 118.700 -0.154 0.000 2.269 102 N HA 0.591 5.302 4.740 -0.048 0.000 0.304 102 N C -2.008 173.518 175.510 0.026 0.000 1.072 102 N CA -0.588 52.378 53.050 -0.139 0.000 0.802 102 N CB 1.650 39.949 38.487 -0.313 0.000 1.348 102 N HN 0.584 nan 8.380 nan 0.000 0.484 103 L N 3.096 124.509 121.223 0.317 0.000 2.265 103 L HA 0.456 4.767 4.340 -0.048 0.000 0.289 103 L C -1.172 176.003 176.870 0.508 0.000 1.033 103 L CA -0.414 54.698 54.840 0.453 0.000 0.814 103 L CB 0.240 42.672 42.059 0.621 0.000 1.203 103 L HN 0.767 nan 8.230 nan 0.000 0.423 104 H N 2.628 121.916 119.070 0.363 0.000 2.495 104 H HA 0.587 5.115 4.556 -0.046 0.000 0.348 104 H C 0.592 176.103 175.328 0.305 0.000 1.113 104 H CA -0.267 55.967 56.048 0.310 0.000 1.195 104 H CB 1.952 31.902 29.762 0.313 0.000 1.521 104 H HN 0.694 nan 8.280 nan 0.000 0.509 105 G N 3.394 112.105 108.800 -0.148 0.000 3.471 105 G HA2 0.331 4.262 3.960 -0.048 0.000 0.254 105 G HA3 0.331 4.262 3.960 -0.048 0.000 0.254 105 G C -0.637 174.244 174.900 -0.032 0.000 1.199 105 G CA 0.474 45.584 45.100 0.017 0.000 1.683 105 G HN 0.684 nan 8.290 nan 0.000 0.625 106 S N -0.923 114.868 115.700 0.151 0.000 2.643 106 S HA 0.477 4.918 4.470 -0.048 0.000 0.270 106 S C -0.586 174.163 174.600 0.249 0.000 1.166 106 S CA -0.926 57.395 58.200 0.202 0.000 0.815 106 S CB 0.942 64.342 63.200 0.333 0.000 1.139 106 S HN 0.055 nan 8.310 nan 0.000 0.472 107 L N 2.115 123.460 121.223 0.203 0.000 2.384 107 L HA 0.325 4.636 4.340 -0.048 0.000 0.258 107 L C -0.176 176.795 176.870 0.169 0.000 1.266 107 L CA -0.400 54.541 54.840 0.167 0.000 1.162 107 L CB -0.609 41.531 42.059 0.135 0.000 1.375 107 L HN 0.501 nan 8.230 nan 0.000 0.420 108 L N 4.146 125.466 121.223 0.162 0.000 2.529 108 L HA 0.013 4.324 4.340 -0.048 0.000 0.287 108 L C -0.664 176.231 176.870 0.043 0.000 1.241 108 L CA -0.884 53.998 54.840 0.071 0.000 0.857 108 L CB 0.374 42.424 42.059 -0.015 0.000 1.113 108 L HN 0.331 nan 8.230 nan 0.000 0.504 109 P HA -0.057 nan 4.420 nan 0.000 0.242 109 P C -0.149 177.148 177.300 -0.005 0.000 1.197 109 P CA 0.605 63.687 63.100 -0.030 0.000 0.765 109 P CB 0.225 31.897 31.700 -0.045 0.000 0.936 110 K N 0.291 120.725 120.400 0.056 0.000 2.237 110 K HA 0.050 4.341 4.320 -0.048 0.000 0.270 110 K C 0.275 176.996 176.600 0.202 0.000 1.015 110 K CA -0.566 55.757 56.287 0.061 0.000 0.949 110 K CB -0.302 32.284 32.500 0.142 0.000 0.976 110 K HN 0.073 nan 8.250 nan 0.000 0.472 111 Y N -1.049 119.361 120.300 0.183 0.000 3.389 111 Y HA -0.306 4.216 4.550 -0.046 0.000 0.213 111 Y C 0.526 176.597 175.900 0.286 0.000 1.272 111 Y CA 0.400 58.635 58.100 0.225 0.000 1.444 111 Y CB -1.803 36.709 38.460 0.086 0.000 1.445 111 Y HN 0.469 nan 8.280 nan 0.000 0.583 112 R N 0.359 120.978 120.500 0.197 0.000 2.801 112 R HA 0.465 4.776 4.340 -0.048 0.000 0.273 112 R C 1.292 177.709 176.300 0.195 0.000 1.080 112 R CA 0.625 56.736 56.100 0.019 0.000 1.197 112 R CB 0.260 30.502 30.300 -0.098 0.000 1.109 112 R HN 0.543 nan 8.270 nan 0.000 0.535 113 G N 0.342 109.244 108.800 0.170 0.000 2.508 113 G HA2 -0.207 3.724 3.960 -0.048 0.000 0.220 113 G HA3 -0.207 3.724 3.960 -0.048 0.000 0.220 113 G C -1.021 174.061 174.900 0.303 0.000 1.287 113 G CA -0.778 44.449 45.100 0.211 0.000 0.916 113 G HN 0.425 nan 8.290 nan 0.000 0.574 114 R N 0.367 121.032 120.500 0.274 0.000 2.531 114 R HA 0.645 4.956 4.340 -0.048 0.000 0.273 114 R C 1.135 177.654 176.300 0.366 0.000 1.070 114 R CA 0.368 56.632 56.100 0.273 0.000 1.112 114 R CB 0.008 30.467 30.300 0.265 0.000 1.049 114 R HN 2.458 nan 8.270 nan 0.000 0.508 115 A N 2.453 125.409 122.820 0.227 0.000 2.596 115 A HA -0.128 4.163 4.320 -0.048 0.000 0.300 115 A C -0.961 176.740 177.584 0.194 0.000 1.495 115 A CA 0.647 52.792 52.037 0.180 0.000 0.769 115 A CB -1.307 17.773 19.000 0.134 0.000 1.047 115 A HN 0.651 nan 8.150 nan 0.000 0.436 116 P HA -0.149 nan 4.420 nan 0.000 0.220 116 P C 1.555 178.764 177.300 -0.152 0.000 1.148 116 P CA 1.182 64.292 63.100 0.016 0.000 0.803 116 P CB 0.050 31.738 31.700 -0.020 0.000 0.782 117 L N 0.845 121.996 121.223 -0.120 0.000 2.012 117 L HA -0.144 4.167 4.340 -0.048 0.000 0.210 117 L C 1.991 178.673 176.870 -0.313 0.000 1.073 117 L CA 2.049 56.776 54.840 -0.190 0.000 0.748 117 L CB -1.452 40.524 42.059 -0.138 0.000 0.891 117 L HN -0.119 nan 8.230 nan 0.000 0.431 118 N N -1.133 117.354 118.700 -0.355 0.000 2.207 118 N HA -0.180 4.531 4.740 -0.048 0.000 0.182 118 N C 1.772 177.049 175.510 -0.389 0.000 1.020 118 N CA 1.798 54.565 53.050 -0.473 0.000 0.858 118 N CB -0.532 37.611 38.487 -0.572 0.000 0.991 118 N HN 0.501 nan 8.380 nan 0.000 0.427 119 W N 2.016 123.127 121.300 -0.316 0.000 2.374 119 W HA -0.112 4.519 4.660 -0.048 0.000 0.288 119 W C 2.402 178.644 176.519 -0.461 0.000 1.218 119 W CA 0.671 57.800 57.345 -0.361 0.000 1.245 119 W CB -0.555 28.593 29.460 -0.520 0.000 1.126 119 W HN -0.097 nan 8.180 nan 0.000 0.545 120 V N -1.510 118.116 119.914 -0.480 0.000 2.626 120 V HA -0.228 3.863 4.120 -0.048 0.000 0.252 120 V C 1.678 177.625 176.094 -0.245 0.000 1.067 120 V CA 1.504 63.465 62.300 -0.564 0.000 1.081 120 V CB -1.049 30.406 31.823 -0.613 0.000 0.686 120 V HN 0.272 nan 8.190 nan 0.000 0.468 121 L N -0.373 120.712 121.223 -0.230 0.000 2.095 121 L HA -0.012 4.299 4.340 -0.048 0.000 0.204 121 L C 2.698 179.487 176.870 -0.136 0.000 1.080 121 L CA 1.015 55.745 54.840 -0.185 0.000 0.759 121 L CB -0.439 41.478 42.059 -0.236 0.000 0.914 121 L HN 0.189 nan 8.230 nan 0.000 0.439 122 V N 0.363 120.196 119.914 -0.134 0.000 2.324 122 V HA -0.298 3.793 4.120 -0.048 0.000 0.250 122 V C 1.764 177.874 176.094 0.026 0.000 1.060 122 V CA 1.846 64.103 62.300 -0.071 0.000 1.042 122 V CB -0.589 31.214 31.823 -0.034 0.000 0.650 122 V HN 0.515 nan 8.190 nan 0.000 0.450 123 N N 0.056 118.806 118.700 0.084 0.000 2.461 123 N HA 0.099 4.810 4.740 -0.048 0.000 0.188 123 N C 1.390 176.943 175.510 0.072 0.000 1.134 123 N CA 0.919 54.045 53.050 0.127 0.000 0.878 123 N CB 0.335 38.968 38.487 0.243 0.000 0.972 123 N HN 0.587 nan 8.380 nan 0.000 0.456 124 G N 0.978 109.789 108.800 0.017 0.000 2.249 124 G HA2 -0.268 3.663 3.960 -0.048 0.000 0.273 124 G HA3 -0.268 3.663 3.960 -0.048 0.000 0.273 124 G C -0.146 174.763 174.900 0.015 0.000 1.036 124 G CA -0.040 45.065 45.100 0.008 0.000 0.824 124 G HN 0.215 nan 8.290 nan 0.000 0.504 125 E N -0.143 120.058 120.200 0.002 0.000 2.404 125 E HA 0.265 4.586 4.350 -0.048 0.000 0.261 125 E C 1.639 178.234 176.600 -0.008 0.000 1.074 125 E CA 0.723 57.130 56.400 0.011 0.000 0.917 125 E CB 0.588 30.279 29.700 -0.015 0.000 0.965 125 E HN 0.516 nan 8.360 nan 0.000 0.433 126 T N -1.720 112.839 114.554 0.008 0.000 3.069 126 T HA 0.134 4.455 4.350 -0.048 0.000 0.252 126 T C 0.310 175.011 174.700 0.000 0.000 1.053 126 T CA -0.224 61.878 62.100 0.003 0.000 0.964 126 T CB 0.003 68.879 68.868 0.014 0.000 1.005 126 T HN 0.545 nan 8.240 nan 0.000 0.532 127 E N -0.992 119.206 120.200 -0.002 0.000 2.407 127 E HA 0.620 4.941 4.350 -0.048 0.000 0.279 127 E C -1.011 175.580 176.600 -0.014 0.000 1.012 127 E CA -1.029 55.371 56.400 0.000 0.000 0.800 127 E CB 1.625 31.338 29.700 0.021 0.000 1.276 127 E HN -0.000 nan 8.360 nan 0.000 0.452 128 T N -0.458 114.089 114.554 -0.012 0.000 2.627 128 T HA 0.818 5.139 4.350 -0.048 0.000 0.294 128 T C -0.969 173.742 174.700 0.019 0.000 1.230 128 T CA 0.048 62.137 62.100 -0.018 0.000 1.084 128 T CB 1.242 70.055 68.868 -0.091 0.000 1.693 128 T HN 1.197 nan 8.240 nan 0.000 0.465 129 G N -0.361 108.458 108.800 0.031 0.000 2.321 129 G HA2 0.520 4.451 3.960 -0.048 0.000 0.296 129 G HA3 0.520 4.451 3.960 -0.048 0.000 0.296 129 G C -1.450 173.498 174.900 0.080 0.000 1.287 129 G CA 0.167 45.299 45.100 0.054 0.000 0.846 129 G HN 1.599 nan 8.290 nan 0.000 0.508 130 V N -2.628 117.342 119.914 0.093 0.000 2.680 130 V HA 0.957 5.048 4.120 -0.048 0.000 0.309 130 V C -0.403 175.791 176.094 0.167 0.000 1.052 130 V CA -0.640 61.739 62.300 0.132 0.000 0.908 130 V CB 1.521 33.399 31.823 0.092 0.000 1.001 130 V HN 0.973 nan 8.190 nan 0.000 0.431 131 T N 5.489 120.191 114.554 0.246 0.000 2.881 131 T HA 0.647 4.968 4.350 -0.048 0.000 0.290 131 T C -1.000 173.895 174.700 0.325 0.000 1.000 131 T CA -0.254 62.008 62.100 0.270 0.000 0.978 131 T CB 1.518 70.567 68.868 0.301 0.000 0.997 131 T HN 0.875 nan 8.240 nan 0.000 0.443 132 L N 5.627 127.012 121.223 0.270 0.000 2.296 132 L HA 0.599 4.910 4.340 -0.048 0.000 0.286 132 L C -0.377 176.676 176.870 0.306 0.000 1.023 132 L CA -0.181 54.821 54.840 0.269 0.000 0.812 132 L CB 0.422 42.614 42.059 0.222 0.000 1.223 132 L HN 0.801 nan 8.230 nan 0.000 0.421 133 H N 3.231 122.473 119.070 0.287 0.000 2.980 133 H HA 0.468 4.994 4.556 -0.049 0.000 0.367 133 H C -1.108 174.374 175.328 0.257 0.000 1.206 133 H CA -1.223 54.972 56.048 0.246 0.000 1.126 133 H CB 1.228 31.072 29.762 0.137 0.000 1.838 133 H HN 0.692 nan 8.280 nan 0.000 0.552 134 R N 1.806 122.471 120.500 0.276 0.000 2.543 134 R HA 0.230 4.541 4.340 -0.048 0.000 0.277 134 R C -0.324 175.969 176.300 -0.011 0.000 1.074 134 R CA -0.350 55.703 56.100 -0.079 0.000 1.076 134 R CB 0.560 30.824 30.300 -0.060 0.000 0.993 134 R HN 0.609 nan 8.270 nan 0.000 0.459 135 M N 5.880 125.344 119.600 -0.228 0.000 2.084 135 M HA 0.192 4.643 4.480 -0.048 0.000 0.351 135 M C -0.136 176.098 176.300 -0.109 0.000 1.240 135 M CA -0.616 54.619 55.300 -0.109 0.000 1.083 135 M CB 1.318 33.800 32.600 -0.197 0.000 1.593 135 M HN 0.473 nan 8.290 nan 0.000 0.463 136 V N 0.599 120.488 119.914 -0.041 0.000 3.302 136 V HA 0.699 4.790 4.120 -0.048 0.000 0.304 136 V C 1.148 177.212 176.094 -0.050 0.000 1.209 136 V CA -0.100 62.165 62.300 -0.057 0.000 1.032 136 V CB 0.662 32.461 31.823 -0.040 0.000 1.219 136 V HN 0.830 nan 8.190 nan 0.000 0.469 137 K N -0.147 120.223 120.400 -0.049 0.000 2.044 137 K HA -0.070 4.221 4.320 -0.048 0.000 0.210 137 K C 1.597 178.178 176.600 -0.031 0.000 1.049 137 K CA 1.921 58.183 56.287 -0.042 0.000 0.927 137 K CB -0.609 31.866 32.500 -0.041 0.000 0.713 137 K HN 0.837 nan 8.250 nan 0.000 0.443 138 R N 0.680 121.160 120.500 -0.034 0.000 2.316 138 R HA 0.434 4.745 4.340 -0.048 0.000 0.314 138 R C -0.112 176.168 176.300 -0.033 0.000 1.069 138 R CA 0.183 56.261 56.100 -0.035 0.000 0.959 138 R CB 0.572 30.844 30.300 -0.046 0.000 0.987 138 R HN 0.466 nan 8.270 nan 0.000 0.446 139 A N 4.426 127.231 122.820 -0.024 0.000 2.546 139 A HA 0.046 4.337 4.320 -0.048 0.000 0.243 139 A C 0.117 177.668 177.584 -0.054 0.000 1.063 139 A CA 0.401 52.432 52.037 -0.011 0.000 0.757 139 A CB 0.072 19.073 19.000 0.003 0.000 0.991 139 A HN 1.015 nan 8.150 nan 0.000 0.503 140 D N 0.007 120.383 120.400 -0.041 0.000 3.059 140 D HA -0.241 4.370 4.640 -0.048 0.000 0.220 140 D C 0.744 176.787 176.300 -0.427 0.000 1.169 140 D CA 1.789 55.632 54.000 -0.263 0.000 0.902 140 D CB -1.444 39.167 40.800 -0.315 0.000 1.116 140 D HN 0.948 nan 8.370 nan 0.000 0.417 141 A N -0.326 122.340 122.820 -0.256 0.000 2.431 141 A HA 0.532 4.823 4.320 -0.048 0.000 0.239 141 A C 1.450 178.944 177.584 -0.150 0.000 1.230 141 A CA 0.663 52.578 52.037 -0.203 0.000 0.928 141 A CB 0.404 19.334 19.000 -0.116 0.000 1.006 141 A HN 0.300 nan 8.150 nan 0.000 0.520 142 G N -0.088 108.654 108.800 -0.096 0.000 2.664 142 G HA2 0.462 4.393 3.960 -0.048 0.000 0.242 142 G HA3 0.462 4.393 3.960 -0.048 0.000 0.242 142 G C 0.495 175.428 174.900 0.055 0.000 1.225 142 G CA 0.167 45.291 45.100 0.039 0.000 0.849 142 G HN 0.839 nan 8.290 nan 0.000 0.581 143 A N 0.084 122.952 122.820 0.081 0.000 2.483 143 A HA 0.388 4.679 4.320 -0.048 0.000 0.238 143 A C 0.500 178.189 177.584 0.175 0.000 1.070 143 A CA -0.092 52.002 52.037 0.097 0.000 0.770 143 A CB 0.042 19.093 19.000 0.086 0.000 1.008 143 A HN 0.594 nan 8.150 nan 0.000 0.497 144 I N 2.864 123.522 120.570 0.146 0.000 2.371 144 I HA 0.093 4.234 4.170 -0.048 0.000 0.290 144 I C 1.026 177.244 176.117 0.169 0.000 1.028 144 I CA -0.285 61.124 61.300 0.182 0.000 1.345 144 I CB 1.394 39.473 38.000 0.131 0.000 1.407 144 I HN 0.481 nan 8.210 nan 0.000 0.501 145 V N 5.876 125.908 119.914 0.197 0.000 2.446 145 V HA 0.143 4.233 4.120 -0.048 0.000 0.244 145 V C 0.781 176.936 176.094 0.102 0.000 1.039 145 V CA 1.298 63.682 62.300 0.140 0.000 1.045 145 V CB -0.230 31.662 31.823 0.115 0.000 0.681 145 V HN 0.880 nan 8.190 nan 0.000 0.459 146 A N -0.655 122.235 122.820 0.116 0.000 2.605 146 A HA 0.698 4.989 4.320 -0.048 0.000 0.294 146 A C -1.180 176.470 177.584 0.109 0.000 1.062 146 A CA -0.436 51.655 52.037 0.091 0.000 0.682 146 A CB 1.711 20.750 19.000 0.065 0.000 1.278 146 A HN 0.178 nan 8.150 nan 0.000 0.410 147 Q N 0.537 120.391 119.800 0.090 0.000 2.305 147 Q HA 0.664 4.975 4.340 -0.048 0.000 0.271 147 Q C -2.348 173.695 176.000 0.071 0.000 1.046 147 Q CA -0.736 55.126 55.803 0.097 0.000 0.798 147 Q CB 2.048 30.846 28.738 0.100 0.000 1.286 147 Q HN 0.958 nan 8.270 nan 0.000 0.435 148 L N 3.687 124.950 121.223 0.068 0.000 2.376 148 L HA 0.555 4.866 4.340 -0.048 0.000 0.275 148 L C -1.219 175.680 176.870 0.049 0.000 0.987 148 L CA -0.281 54.587 54.840 0.047 0.000 0.828 148 L CB 1.630 43.706 42.059 0.029 0.000 1.249 148 L HN 0.692 nan 8.230 nan 0.000 0.409 149 R N 5.889 126.415 120.500 0.044 0.000 2.459 149 R HA 0.683 4.994 4.340 -0.048 0.000 0.281 149 R C -1.007 175.314 176.300 0.034 0.000 1.050 149 R CA -0.468 55.657 56.100 0.042 0.000 1.055 149 R CB 0.865 31.189 30.300 0.040 0.000 1.045 149 R HN 0.849 nan 8.270 nan 0.000 0.495 150 I N -0.157 120.430 120.570 0.029 0.000 2.828 150 I HA 0.623 4.764 4.170 -0.048 0.000 0.302 150 I C -0.639 175.487 176.117 0.014 0.000 1.101 150 I CA -1.253 60.061 61.300 0.025 0.000 1.031 150 I CB 2.253 40.268 38.000 0.025 0.000 1.231 150 I HN 0.615 nan 8.210 nan 0.000 0.427 151 A N 5.476 128.303 122.820 0.012 0.000 2.302 151 A HA 0.750 5.041 4.320 -0.048 0.000 0.285 151 A C -0.373 177.208 177.584 -0.005 0.000 1.105 151 A CA -0.530 51.510 52.037 0.005 0.000 0.816 151 A CB 0.484 19.488 19.000 0.008 0.000 1.067 151 A HN 0.701 nan 8.150 nan 0.000 0.489 152 I N 1.626 122.188 120.570 -0.013 0.000 2.339 152 I HA 0.449 4.590 4.170 -0.048 0.000 0.290 152 I C 0.657 176.764 176.117 -0.016 0.000 0.994 152 I CA -0.240 61.045 61.300 -0.025 0.000 1.191 152 I CB 1.612 39.585 38.000 -0.044 0.000 1.343 152 I HN 0.714 nan 8.210 nan 0.000 0.458 153 A N 7.843 130.655 122.820 -0.014 0.000 2.316 153 A HA 0.528 4.819 4.320 -0.048 0.000 0.284 153 A C -1.808 175.774 177.584 -0.003 0.000 1.115 153 A CA -1.419 50.615 52.037 -0.005 0.000 0.812 153 A CB 0.260 19.259 19.000 -0.003 0.000 1.064 153 A HN 0.540 nan 8.150 nan 0.000 0.489 154 P HA -0.166 nan 4.420 nan 0.000 0.217 154 P C 0.451 177.774 177.300 0.039 0.000 1.148 154 P CA 1.728 64.845 63.100 0.029 0.000 0.828 154 P CB 0.131 31.851 31.700 0.033 0.000 0.783 155 D N -2.702 117.713 120.400 0.025 0.000 2.340 155 D HA 0.001 4.612 4.640 -0.048 0.000 0.217 155 D C 0.084 176.382 176.300 -0.003 0.000 1.081 155 D CA 0.031 54.046 54.000 0.026 0.000 0.842 155 D CB -0.646 40.172 40.800 0.029 0.000 0.934 155 D HN 0.059 nan 8.370 nan 0.000 0.511 156 D N 1.075 121.464 120.400 -0.019 0.000 2.399 156 D HA 0.241 4.852 4.640 -0.048 0.000 0.241 156 D C 0.901 177.160 176.300 -0.067 0.000 1.133 156 D CA -0.007 53.972 54.000 -0.035 0.000 0.890 156 D CB 1.460 42.234 40.800 -0.043 0.000 1.201 156 D HN 0.323 nan 8.370 nan 0.000 0.432 157 I N -2.254 118.276 120.570 -0.068 0.000 3.294 157 I HA 0.581 4.722 4.170 -0.048 0.000 0.311 157 I C 1.208 177.237 176.117 -0.146 0.000 1.111 157 I CA -1.081 60.156 61.300 -0.105 0.000 0.976 157 I CB 1.432 39.397 38.000 -0.059 0.000 1.260 157 I HN 0.251 nan 8.210 nan 0.000 0.474 158 A N 1.057 123.732 122.820 -0.242 0.000 1.892 158 A HA -0.204 4.087 4.320 -0.048 0.000 0.218 158 A C 2.056 179.482 177.584 -0.263 0.000 1.188 158 A CA 2.452 54.211 52.037 -0.463 0.000 0.631 158 A CB -0.905 17.504 19.000 -0.985 0.000 0.822 158 A HN 0.790 nan 8.150 nan 0.000 0.447 159 I N 0.337 120.889 120.570 -0.030 0.000 2.315 159 I HA -0.172 3.969 4.170 -0.048 0.000 0.248 159 I C 2.632 178.783 176.117 0.058 0.000 1.117 159 I CA 2.408 63.753 61.300 0.075 0.000 1.404 159 I CB -0.394 37.621 38.000 0.026 0.000 1.071 159 I HN 0.521 nan 8.210 nan 0.000 0.419 160 T N -1.639 112.952 114.554 0.062 0.000 2.904 160 T HA -0.132 4.188 4.350 -0.048 0.000 0.267 160 T C 1.887 176.627 174.700 0.066 0.000 1.059 160 T CA 1.167 63.331 62.100 0.107 0.000 1.137 160 T CB -0.728 68.175 68.868 0.058 0.000 0.879 160 T HN 0.270 nan 8.240 nan 0.000 0.467 161 L N 1.186 122.410 121.223 0.001 0.000 2.109 161 L HA 0.093 4.403 4.340 -0.048 0.000 0.207 161 L C 2.439 179.310 176.870 0.001 0.000 1.086 161 L CA 1.840 56.667 54.840 -0.022 0.000 0.760 161 L CB -1.066 40.941 42.059 -0.085 0.000 0.910 161 L HN 0.483 nan 8.230 nan 0.000 0.437 162 H N -1.590 117.427 119.070 -0.089 0.000 2.319 162 H HA -0.192 4.330 4.556 -0.056 0.000 0.299 162 H C 2.125 177.422 175.328 -0.051 0.000 1.092 162 H CA 2.327 58.339 56.048 -0.060 0.000 1.302 162 H CB -0.070 29.699 29.762 0.012 0.000 1.373 162 H HN 0.445 nan 8.280 nan 0.000 0.497 163 H N 0.497 119.584 119.070 0.029 0.000 2.389 163 H HA -0.039 4.515 4.556 -0.003 0.000 0.299 163 H C 2.138 177.436 175.328 -0.049 0.000 1.081 163 H CA 1.392 57.415 56.048 -0.041 0.000 1.345 163 H CB 0.026 29.823 29.762 0.058 0.000 1.393 163 H HN 0.447 nan 8.280 nan 0.000 0.520 164 K N 0.351 120.798 120.400 0.078 0.000 2.097 164 K HA -0.064 4.227 4.320 -0.048 0.000 0.205 164 K C 2.396 179.019 176.600 0.039 0.000 1.050 164 K CA 0.675 56.997 56.287 0.059 0.000 0.938 164 K CB -0.035 32.485 32.500 0.034 0.000 0.718 164 K HN 0.130 nan 8.250 nan 0.000 0.442 165 L N 0.471 121.676 121.223 -0.030 0.000 2.046 165 L HA -0.243 4.068 4.340 -0.048 0.000 0.208 165 L C 2.570 179.384 176.870 -0.094 0.000 1.077 165 L CA 0.951 55.759 54.840 -0.053 0.000 0.747 165 L CB -0.449 41.570 42.059 -0.067 0.000 0.896 165 L HN 0.309 nan 8.230 nan 0.000 0.432 166 C N -1.471 117.728 119.300 -0.168 0.000 2.425 166 C HA -0.204 4.227 4.460 -0.048 0.000 0.277 166 C C 2.768 177.723 174.990 -0.059 0.000 1.280 166 C CA 0.638 59.556 59.018 -0.167 0.000 1.744 166 C CB -1.207 26.413 27.740 -0.199 0.000 1.989 166 C HN 0.547 nan 8.230 nan 0.000 0.491 167 H N 0.912 119.936 119.070 -0.077 0.000 2.353 167 H HA -0.121 4.407 4.556 -0.047 0.000 0.300 167 H C 2.285 177.583 175.328 -0.051 0.000 1.090 167 H CA 1.837 57.854 56.048 -0.052 0.000 1.327 167 H CB -0.067 29.679 29.762 -0.027 0.000 1.383 167 H HN 0.432 nan 8.280 nan 0.000 0.508 168 A N 1.152 123.942 122.820 -0.050 0.000 1.902 168 A HA -0.077 4.214 4.320 -0.048 0.000 0.217 168 A C 2.696 180.214 177.584 -0.110 0.000 1.181 168 A CA 1.606 53.594 52.037 -0.082 0.000 0.623 168 A CB -1.000 17.998 19.000 -0.003 0.000 0.818 168 A HN 0.567 nan 8.150 nan 0.000 0.443 169 A N -0.129 122.631 122.820 -0.101 0.000 1.908 169 A HA -0.189 4.102 4.320 -0.048 0.000 0.218 169 A C 2.253 179.742 177.584 -0.159 0.000 1.181 169 A CA 1.581 53.552 52.037 -0.110 0.000 0.627 169 A CB -0.488 18.428 19.000 -0.140 0.000 0.818 169 A HN 0.557 nan 8.150 nan 0.000 0.445 170 R N -0.656 119.729 120.500 -0.193 0.000 2.081 170 R HA -0.162 4.149 4.340 -0.048 0.000 0.235 170 R C 2.496 178.677 176.300 -0.197 0.000 1.131 170 R CA 1.743 57.721 56.100 -0.204 0.000 0.960 170 R CB -0.378 29.802 30.300 -0.200 0.000 0.856 170 R HN 0.705 nan 8.270 nan 0.000 0.436 171 Q N 0.289 119.944 119.800 -0.242 0.000 2.084 171 Q HA -0.164 4.147 4.340 -0.048 0.000 0.202 171 Q C 2.146 178.078 176.000 -0.113 0.000 0.978 171 Q CA 1.091 56.778 55.803 -0.193 0.000 0.844 171 Q CB -0.146 28.459 28.738 -0.221 0.000 0.898 171 Q HN 0.162 nan 8.270 nan 0.000 0.426 172 L N 0.646 121.813 121.223 -0.093 0.000 2.027 172 L HA -0.143 4.168 4.340 -0.048 0.000 0.206 172 L C 1.962 178.803 176.870 -0.047 0.000 1.074 172 L CA 1.600 56.413 54.840 -0.046 0.000 0.745 172 L CB -0.429 41.623 42.059 -0.013 0.000 0.898 172 L HN 0.190 nan 8.230 nan 0.000 0.433 173 L N -0.671 120.503 121.223 -0.083 0.000 2.093 173 L HA -0.204 4.107 4.340 -0.048 0.000 0.208 173 L C 2.520 179.337 176.870 -0.088 0.000 1.085 173 L CA 1.509 56.287 54.840 -0.102 0.000 0.755 173 L CB -0.679 41.260 42.059 -0.200 0.000 0.904 173 L HN 0.447 nan 8.230 nan 0.000 0.435 174 E N 0.234 120.380 120.200 -0.090 0.000 2.130 174 E HA -0.278 4.043 4.350 -0.048 0.000 0.196 174 E C 2.024 178.606 176.600 -0.030 0.000 0.998 174 E CA 1.497 57.859 56.400 -0.063 0.000 0.806 174 E CB 0.127 29.784 29.700 -0.071 0.000 0.738 174 E HN 0.591 nan 8.360 nan 0.000 0.459 175 Q N -1.012 118.772 119.800 -0.027 0.000 2.394 175 Q HA -0.005 4.306 4.340 -0.048 0.000 0.218 175 Q C 2.185 178.188 176.000 0.004 0.000 0.907 175 Q CA 1.236 57.033 55.803 -0.010 0.000 0.919 175 Q CB 0.633 29.362 28.738 -0.016 0.000 1.051 175 Q HN 0.370 nan 8.270 nan 0.000 0.538 176 T N -0.907 113.648 114.554 0.002 0.000 2.978 176 T HA 0.049 4.370 4.350 -0.048 0.000 0.262 176 T C 1.933 176.658 174.700 0.040 0.000 1.063 176 T CA 0.306 62.414 62.100 0.014 0.000 1.140 176 T CB -0.199 68.677 68.868 0.015 0.000 0.886 176 T HN 0.067 nan 8.240 nan 0.000 0.470 177 L N 1.061 122.306 121.223 0.038 0.000 2.046 177 L HA 0.032 4.343 4.340 -0.048 0.000 0.208 177 L C -0.378 176.652 176.870 0.267 0.000 1.077 177 L CA 1.315 56.220 54.840 0.108 0.000 0.747 177 L CB -1.462 40.576 42.059 -0.035 0.000 0.896 177 L HN 0.233 nan 8.230 nan 0.000 0.432 178 P HA -0.104 nan 4.420 nan 0.000 0.219 178 P C 1.448 178.881 177.300 0.221 0.000 1.150 178 P CA 1.460 64.677 63.100 0.196 0.000 0.814 178 P CB 0.039 31.816 31.700 0.129 0.000 0.787 179 A N -0.493 122.398 122.820 0.119 0.000 1.902 179 A HA -0.171 4.120 4.320 -0.048 0.000 0.217 179 A C 2.164 179.820 177.584 0.121 0.000 1.181 179 A CA 1.392 53.472 52.037 0.071 0.000 0.623 179 A CB -1.609 17.398 19.000 0.013 0.000 0.818 179 A HN 0.114 nan 8.150 nan 0.000 0.443 180 I N -0.840 119.799 120.570 0.116 0.000 2.315 180 I HA -0.224 3.917 4.170 -0.048 0.000 0.248 180 I C 2.466 178.679 176.117 0.161 0.000 1.117 180 I CA 1.574 62.929 61.300 0.092 0.000 1.404 180 I CB -0.179 37.846 38.000 0.042 0.000 1.071 180 I HN 0.322 nan 8.210 nan 0.000 0.419 181 K N 0.226 120.738 120.400 0.186 0.000 2.209 181 K HA -0.216 4.075 4.320 -0.048 0.000 0.204 181 K C 1.851 178.443 176.600 -0.014 0.000 1.048 181 K CA 1.476 57.770 56.287 0.012 0.000 0.940 181 K CB -0.042 32.374 32.500 -0.140 0.000 0.729 181 K HN 0.366 nan 8.250 nan 0.000 0.451 182 H N -1.309 117.765 119.070 0.006 0.000 2.547 182 H HA 0.165 4.691 4.556 -0.049 0.000 0.272 182 H C 0.686 176.025 175.328 0.019 0.000 0.989 182 H CA 0.808 56.859 56.048 0.006 0.000 1.214 182 H CB 0.755 30.523 29.762 0.009 0.000 1.389 182 H HN 0.411 nan 8.280 nan 0.000 0.577 183 G N -1.719 107.161 108.800 0.133 0.000 2.325 183 G HA2 0.099 4.030 3.960 -0.048 0.000 0.285 183 G HA3 0.099 4.030 3.960 -0.048 0.000 0.285 183 G C -0.820 174.141 174.900 0.102 0.000 1.303 183 G CA -0.587 44.574 45.100 0.101 0.000 0.970 183 G HN 0.508 nan 8.290 nan 0.000 0.490 184 N N -0.882 117.877 118.700 0.099 0.000 2.492 184 N HA 0.584 5.295 4.740 -0.048 0.000 0.260 184 N C 0.136 175.698 175.510 0.087 0.000 1.215 184 N CA 0.864 53.980 53.050 0.110 0.000 0.923 184 N CB 0.599 39.147 38.487 0.101 0.000 1.092 184 N HN 0.760 nan 8.380 nan 0.000 0.448 185 I N 0.755 121.379 120.570 0.090 0.000 2.562 185 I HA 0.302 4.443 4.170 -0.048 0.000 0.301 185 I C 0.227 176.390 176.117 0.077 0.000 1.003 185 I CA -0.619 60.722 61.300 0.068 0.000 1.127 185 I CB 1.911 39.941 38.000 0.051 0.000 1.304 185 I HN 0.492 nan 8.210 nan 0.000 0.446 186 L N 5.755 127.014 121.223 0.060 0.000 2.456 186 L HA 0.150 4.461 4.340 -0.048 0.000 0.277 186 L C 0.162 177.072 176.870 0.067 0.000 1.124 186 L CA 0.115 54.990 54.840 0.058 0.000 0.880 186 L CB -0.234 41.851 42.059 0.043 0.000 1.192 186 L HN 0.602 nan 8.230 nan 0.000 0.463 187 E N 3.541 123.790 120.200 0.082 0.000 2.318 187 E HA 0.426 4.747 4.350 -0.048 0.000 0.265 187 E C -0.561 176.083 176.600 0.072 0.000 1.069 187 E CA -0.617 55.840 56.400 0.094 0.000 0.893 187 E CB 1.775 31.552 29.700 0.129 0.000 1.076 187 E HN 0.436 nan 8.360 nan 0.000 0.414 188 I N 2.187 122.802 120.570 0.074 0.000 2.304 188 I HA 0.244 4.385 4.170 -0.048 0.000 0.291 188 I C 0.177 176.323 176.117 0.049 0.000 1.018 188 I CA -0.626 60.707 61.300 0.056 0.000 1.260 188 I CB 1.141 39.175 38.000 0.056 0.000 1.390 188 I HN 0.493 nan 8.210 nan 0.000 0.475 189 A N 6.833 129.673 122.820 0.034 0.000 2.483 189 A HA 0.212 4.503 4.320 -0.048 0.000 0.238 189 A C 0.060 177.650 177.584 0.009 0.000 1.070 189 A CA -0.101 51.948 52.037 0.019 0.000 0.770 189 A CB 0.213 19.220 19.000 0.011 0.000 1.008 189 A HN 0.748 nan 8.150 nan 0.000 0.497 190 Q N 0.404 120.199 119.800 -0.008 0.000 2.235 190 Q HA 0.372 4.683 4.340 -0.048 0.000 0.250 190 Q C -0.565 175.420 176.000 -0.024 0.000 0.909 190 Q CA -0.355 55.435 55.803 -0.023 0.000 0.910 190 Q CB 1.366 30.070 28.738 -0.056 0.000 1.223 190 Q HN 0.626 nan 8.270 nan 0.000 0.432 191 R N 1.889 122.376 120.500 -0.021 0.000 2.198 191 R HA 0.054 4.365 4.340 -0.048 0.000 0.339 191 R C 0.660 176.940 176.300 -0.034 0.000 1.020 191 R CA -0.168 55.918 56.100 -0.023 0.000 0.864 191 R CB 0.546 30.837 30.300 -0.015 0.000 1.105 191 R HN 0.576 nan 8.270 nan 0.000 0.463 192 E N 2.062 122.239 120.200 -0.040 0.000 2.130 192 E HA -0.265 4.056 4.350 -0.048 0.000 0.196 192 E C 1.119 177.689 176.600 -0.051 0.000 0.998 192 E CA 1.360 57.730 56.400 -0.050 0.000 0.806 192 E CB -0.024 29.647 29.700 -0.048 0.000 0.738 192 E HN 0.640 nan 8.360 nan 0.000 0.459 193 N N 0.726 119.401 118.700 -0.041 0.000 2.520 193 N HA -0.169 4.542 4.740 -0.048 0.000 0.185 193 N C 0.882 176.366 175.510 -0.043 0.000 1.068 193 N CA 0.752 53.778 53.050 -0.041 0.000 0.911 193 N CB -0.083 38.385 38.487 -0.032 0.000 0.961 193 N HN 0.264 nan 8.380 nan 0.000 0.446 194 E N -0.391 119.784 120.200 -0.040 0.000 2.498 194 E HA 0.295 4.616 4.350 -0.048 0.000 0.203 194 E C 0.040 176.609 176.600 -0.050 0.000 1.013 194 E CA -0.390 55.988 56.400 -0.037 0.000 0.927 194 E CB 0.790 30.477 29.700 -0.020 0.000 1.012 194 E HN 0.410 nan 8.360 nan 0.000 0.482 195 A N 1.528 124.309 122.820 -0.065 0.000 2.351 195 A HA 0.430 4.721 4.320 -0.048 0.000 0.257 195 A C 0.396 177.910 177.584 -0.116 0.000 1.087 195 A CA -0.101 51.886 52.037 -0.082 0.000 0.798 195 A CB 0.361 19.307 19.000 -0.089 0.000 1.033 195 A HN 0.108 nan 8.150 nan 0.000 0.488 196 T N -1.927 112.548 114.554 -0.133 0.000 2.909 196 T HA 0.555 4.876 4.350 -0.048 0.000 0.299 196 T C -0.787 173.802 174.700 -0.186 0.000 1.073 196 T CA -0.594 61.379 62.100 -0.213 0.000 0.999 196 T CB 0.894 69.622 68.868 -0.233 0.000 1.098 196 T HN 1.606 nan 8.240 nan 0.000 0.477 197 C N 3.231 122.317 119.300 -0.357 0.000 2.609 197 C HA 0.895 5.326 4.460 -0.048 0.000 0.313 197 C C -1.838 172.803 174.990 -0.582 0.000 1.175 197 C CA -0.802 58.064 59.018 -0.254 0.000 1.434 197 C CB -0.310 27.310 27.740 -0.201 0.000 2.005 197 C HN 0.842 nan 8.230 nan 0.000 0.471 198 F N 3.291 123.088 119.950 -0.254 0.000 2.551 198 F HA 0.707 5.207 4.527 -0.046 0.000 0.316 198 F C 0.888 176.614 175.800 -0.124 0.000 1.089 198 F CA 0.148 57.906 58.000 -0.404 0.000 0.915 198 F CB 2.048 40.509 39.000 -0.899 0.000 1.186 198 F HN 0.901 nan 8.300 nan 0.000 0.456 199 G N -0.019 108.829 108.800 0.079 0.000 2.535 199 G HA2 0.592 4.523 3.960 -0.048 0.000 0.303 199 G HA3 0.592 4.523 3.960 -0.048 0.000 0.303 199 G C -0.477 174.641 174.900 0.364 0.000 1.237 199 G CA -0.802 44.404 45.100 0.177 0.000 0.986 199 G HN 0.858 nan 8.290 nan 0.000 0.494 200 R N -0.015 120.645 120.500 0.266 0.000 2.570 200 R HA 0.308 4.619 4.340 -0.048 0.000 0.277 200 R C 0.590 177.073 176.300 0.303 0.000 1.039 200 R CA -0.004 56.255 56.100 0.265 0.000 1.065 200 R CB -0.326 30.070 30.300 0.160 0.000 0.964 200 R HN 0.700 nan 8.270 nan 0.000 0.428 201 R N 1.445 122.105 120.500 0.267 0.000 2.389 201 R HA 0.261 4.572 4.340 -0.048 0.000 0.295 201 R C 0.620 177.000 176.300 0.134 0.000 1.075 201 R CA 0.397 56.602 56.100 0.175 0.000 1.005 201 R CB 1.097 31.360 30.300 -0.061 0.000 0.987 201 R HN 0.903 nan 8.270 nan 0.000 0.452 202 T N -0.438 114.199 114.554 0.139 0.000 2.936 202 T HA 0.289 4.610 4.350 -0.048 0.000 0.282 202 T C -1.837 172.939 174.700 0.127 0.000 1.003 202 T CA -2.084 60.089 62.100 0.121 0.000 1.005 202 T CB 1.709 70.651 68.868 0.124 0.000 1.097 202 T HN 0.205 nan 8.240 nan 0.000 0.532 203 P HA 0.050 nan 4.420 nan 0.000 0.218 203 P C 1.515 179.022 177.300 0.346 0.000 1.148 203 P CA 1.732 64.949 63.100 0.194 0.000 0.822 203 P CB -0.441 31.309 31.700 0.084 0.000 0.784 204 D N -0.402 120.143 120.400 0.241 0.000 2.218 204 D HA -0.192 4.419 4.640 -0.048 0.000 0.204 204 D C 1.462 177.864 176.300 0.170 0.000 0.976 204 D CA 1.229 55.365 54.000 0.227 0.000 0.853 204 D CB -1.049 39.839 40.800 0.147 0.000 0.939 204 D HN 0.203 nan 8.370 nan 0.000 0.481 205 D N -0.244 120.232 120.400 0.127 0.000 2.371 205 D HA 0.005 4.615 4.640 -0.048 0.000 0.221 205 D C 1.152 177.407 176.300 -0.074 0.000 0.986 205 D CA 0.619 54.644 54.000 0.042 0.000 0.899 205 D CB 0.447 41.250 40.800 0.005 0.000 0.902 205 D HN 0.358 nan 8.370 nan 0.000 0.530 206 S N -0.105 115.570 115.700 -0.042 0.000 2.593 206 S HA 0.096 4.536 4.470 -0.048 0.000 0.236 206 S C 0.127 174.423 174.600 -0.507 0.000 0.991 206 S CA -0.683 57.418 58.200 -0.166 0.000 0.963 206 S CB 0.306 63.509 63.200 0.005 0.000 0.865 206 S HN 0.133 nan 8.310 nan 0.000 0.488 207 F N 3.301 122.784 119.950 -0.778 0.000 2.472 207 F HA 0.401 4.898 4.527 -0.049 0.000 0.364 207 F C -0.284 175.072 175.800 -0.740 0.000 1.090 207 F CA -1.488 55.808 58.000 -1.173 0.000 1.188 207 F CB 0.079 38.670 39.000 -0.682 0.000 1.105 207 F HN -0.009 nan 8.300 nan 0.000 0.536 208 L N 6.674 127.130 121.223 -1.279 0.000 2.360 208 L HA 0.229 4.540 4.340 -0.048 0.000 0.276 208 L C -0.117 175.759 176.870 -1.657 0.000 1.121 208 L CA 0.003 54.068 54.840 -1.292 0.000 0.845 208 L CB 0.451 41.742 42.059 -1.281 0.000 1.143 208 L HN 0.563 nan 8.230 nan 0.000 0.452 209 E N 2.919 122.376 120.200 -1.238 0.000 2.114 209 E HA 0.072 4.393 4.350 -0.048 0.000 0.266 209 E C -0.385 175.759 176.600 -0.760 0.000 0.896 209 E CA -0.351 55.495 56.400 -0.923 0.000 0.750 209 E CB 0.926 30.269 29.700 -0.594 0.000 1.121 209 E HN 0.517 nan 8.360 nan 0.000 0.413 210 W N 0.913 122.065 121.300 -0.246 0.000 2.538 210 W HA -0.125 4.506 4.660 -0.049 0.000 0.254 210 W C 2.002 178.457 176.519 -0.107 0.000 1.249 210 W CA 0.798 58.057 57.345 -0.144 0.000 1.253 210 W CB -0.293 29.144 29.460 -0.037 0.000 1.130 210 W HN 0.757 nan 8.180 nan 0.000 0.618 211 H N -1.019 118.114 119.070 0.105 0.000 2.546 211 H HA 0.187 4.714 4.556 -0.048 0.000 0.277 211 H C 0.707 176.059 175.328 0.039 0.000 1.004 211 H CA 0.391 56.485 56.048 0.077 0.000 1.231 211 H CB -0.340 29.452 29.762 0.051 0.000 1.382 211 H HN -0.107 nan 8.280 nan 0.000 0.580 212 K N 1.128 121.250 120.400 -0.464 0.000 2.120 212 K HA 0.224 4.515 4.320 -0.048 0.000 0.245 212 K C -2.474 174.077 176.600 -0.082 0.000 1.024 212 K CA -1.950 54.173 56.287 -0.273 0.000 0.906 212 K CB 0.239 32.507 32.500 -0.387 0.000 1.051 212 K HN 0.123 nan 8.250 nan 0.000 0.491 213 P HA -0.050 nan 4.420 nan 0.000 0.269 213 P C -0.228 177.077 177.300 0.008 0.000 1.209 213 P CA 0.238 63.341 63.100 0.006 0.000 0.776 213 P CB 0.765 32.471 31.700 0.010 0.000 0.876 214 A N 2.940 125.787 122.820 0.045 0.000 1.940 214 A HA -0.214 4.077 4.320 -0.048 0.000 0.219 214 A C 2.185 179.801 177.584 0.053 0.000 1.176 214 A CA 2.421 54.500 52.037 0.070 0.000 0.631 214 A CB -1.782 17.267 19.000 0.081 0.000 0.814 214 A HN 0.620 nan 8.150 nan 0.000 0.446 215 S N -0.360 115.360 115.700 0.033 0.000 2.383 215 S HA -0.138 4.302 4.470 -0.048 0.000 0.229 215 S C 1.728 176.364 174.600 0.061 0.000 1.030 215 S CA 1.537 59.767 58.200 0.050 0.000 1.002 215 S CB -0.967 62.250 63.200 0.028 0.000 0.829 215 S HN 0.278 nan 8.310 nan 0.000 0.467 216 V N 2.096 122.017 119.914 0.012 0.000 2.358 216 V HA -0.054 4.037 4.120 -0.048 0.000 0.246 216 V C 2.539 178.594 176.094 -0.066 0.000 1.047 216 V CA 1.608 63.894 62.300 -0.024 0.000 1.035 216 V CB -0.830 30.964 31.823 -0.048 0.000 0.658 216 V HN 0.466 nan 8.190 nan 0.000 0.452 217 L N -0.574 120.600 121.223 -0.083 0.000 2.093 217 L HA -0.164 4.147 4.340 -0.048 0.000 0.208 217 L C 2.601 179.433 176.870 -0.062 0.000 1.085 217 L CA 1.805 56.550 54.840 -0.158 0.000 0.755 217 L CB -0.825 41.103 42.059 -0.218 0.000 0.904 217 L HN 0.428 nan 8.230 nan 0.000 0.435 218 H N 0.738 119.766 119.070 -0.070 0.000 2.352 218 H HA -0.148 4.379 4.556 -0.048 0.000 0.299 218 H C 2.120 177.412 175.328 -0.059 0.000 1.097 218 H CA 1.885 57.910 56.048 -0.038 0.000 1.311 218 H CB 0.060 29.814 29.762 -0.013 0.000 1.377 218 H HN 0.208 nan 8.280 nan 0.000 0.504 219 N N 0.038 118.698 118.700 -0.067 0.000 2.166 219 N HA -0.163 4.548 4.740 -0.048 0.000 0.186 219 N C 2.098 177.496 175.510 -0.187 0.000 1.019 219 N CA 1.364 54.322 53.050 -0.152 0.000 0.856 219 N CB -0.406 38.042 38.487 -0.066 0.000 0.993 219 N HN 0.499 nan 8.380 nan 0.000 0.426 220 M N 0.461 119.956 119.600 -0.174 0.000 2.117 220 M HA -0.110 4.341 4.480 -0.048 0.000 0.262 220 M C 1.636 177.811 176.300 -0.207 0.000 1.065 220 M CA 1.184 56.359 55.300 -0.208 0.000 1.114 220 M CB 0.056 32.511 32.600 -0.243 0.000 1.361 220 M HN -0.132 nan 8.290 nan 0.000 0.408 221 V N 0.816 120.615 119.914 -0.192 0.000 2.332 221 V HA -0.298 3.793 4.120 -0.048 0.000 0.248 221 V C 2.395 178.406 176.094 -0.139 0.000 1.055 221 V CA 2.020 64.235 62.300 -0.143 0.000 1.038 221 V CB -0.899 30.871 31.823 -0.088 0.000 0.651 221 V HN 0.502 nan 8.190 nan 0.000 0.450 222 R N -0.015 120.343 120.500 -0.236 0.000 2.096 222 R HA -0.107 4.204 4.340 -0.048 0.000 0.235 222 R C 2.417 178.594 176.300 -0.205 0.000 1.127 222 R CA 1.430 57.397 56.100 -0.222 0.000 0.968 222 R CB -0.594 29.528 30.300 -0.297 0.000 0.861 222 R HN 0.542 nan 8.270 nan 0.000 0.440 223 A N 0.874 123.552 122.820 -0.238 0.000 1.972 223 A HA -0.094 4.197 4.320 -0.048 0.000 0.219 223 A C 1.825 179.198 177.584 -0.352 0.000 1.169 223 A CA 1.627 53.478 52.037 -0.311 0.000 0.635 223 A CB -0.006 18.806 19.000 -0.313 0.000 0.810 223 A HN 0.260 nan 8.150 nan 0.000 0.446 224 V N -4.496 115.307 119.914 -0.184 0.000 2.991 224 V HA 0.711 4.802 4.120 -0.048 0.000 0.355 224 V C 0.575 176.802 176.094 0.223 0.000 1.384 224 V CA -0.525 61.765 62.300 -0.018 0.000 1.171 224 V CB -0.997 30.834 31.823 0.013 0.000 1.190 224 V HN 0.565 nan 8.190 nan 0.000 0.540 225 A N 0.691 123.612 122.820 0.167 0.000 2.429 225 A HA 0.336 4.627 4.320 -0.048 0.000 0.242 225 A C 0.330 178.143 177.584 0.381 0.000 1.088 225 A CA 0.452 52.677 52.037 0.314 0.000 0.784 225 A CB -0.058 19.035 19.000 0.156 0.000 1.038 225 A HN 0.705 nan 8.150 nan 0.000 0.501 226 D N 0.318 120.874 120.400 0.260 0.000 2.525 226 D HA 0.099 4.710 4.640 -0.048 0.000 0.235 226 D C -1.200 175.103 176.300 0.005 0.000 1.137 226 D CA -0.401 53.568 54.000 -0.053 0.000 0.868 226 D CB 0.663 41.179 40.800 -0.473 0.000 1.180 226 D HN 0.254 nan 8.370 nan 0.000 0.465 227 P HA 0.002 nan 4.420 nan 0.000 0.249 227 P C -0.029 177.202 177.300 -0.115 0.000 1.241 227 P CA -0.032 62.941 63.100 -0.211 0.000 0.781 227 P CB 0.109 31.539 31.700 -0.450 0.000 1.088 228 W N 0.919 122.243 121.300 0.040 0.000 2.086 228 W HA 0.122 4.750 4.660 -0.055 0.000 0.355 228 W C -1.345 175.320 176.519 0.244 0.000 1.313 228 W CA -1.644 55.773 57.345 0.120 0.000 1.358 228 W CB -0.213 29.288 29.460 0.067 0.000 1.166 228 W HN -0.083 nan 8.180 nan 0.000 0.630 229 P HA -0.059 nan 4.420 nan 0.000 0.223 229 P C 0.200 177.639 177.300 0.232 0.000 1.144 229 P CA 1.740 65.029 63.100 0.315 0.000 0.783 229 P CB 0.150 31.963 31.700 0.188 0.000 0.771 230 G N -1.018 107.912 108.800 0.217 0.000 2.705 230 G HA2 0.128 4.059 3.960 -0.048 0.000 0.686 230 G HA3 0.128 4.059 3.960 -0.048 0.000 0.686 230 G C -0.338 174.476 174.900 -0.144 0.000 1.285 230 G CA -0.674 44.314 45.100 -0.187 0.000 0.800 230 G HN 0.318 nan 8.290 nan 0.000 0.611 231 A N 0.924 123.623 122.820 -0.202 0.000 2.354 231 A HA 0.973 5.263 4.320 -0.048 0.000 0.269 231 A C 0.062 177.496 177.584 -0.251 0.000 1.109 231 A CA 0.664 52.570 52.037 -0.220 0.000 0.800 231 A CB 0.372 19.213 19.000 -0.265 0.000 1.045 231 A HN 2.128 nan 8.150 nan 0.000 0.489 232 F N 0.143 119.879 119.950 -0.357 0.000 2.650 232 F HA 0.889 5.386 4.527 -0.050 0.000 0.320 232 F C -0.175 175.345 175.800 -0.467 0.000 1.091 232 F CA -0.601 57.108 58.000 -0.485 0.000 0.962 232 F CB 1.214 39.959 39.000 -0.425 0.000 1.363 232 F HN 0.644 nan 8.300 nan 0.000 0.482 233 S N -0.434 114.908 115.700 -0.597 0.000 2.790 233 S HA 0.757 5.198 4.470 -0.048 0.000 0.292 233 S C -2.301 172.079 174.600 -0.367 0.000 1.197 233 S CA -0.576 57.436 58.200 -0.314 0.000 0.851 233 S CB 0.992 64.057 63.200 -0.224 0.000 1.217 233 S HN 0.641 nan 8.310 nan 0.000 0.526 234 Y N -0.229 120.293 120.300 0.370 0.000 2.545 234 Y HA 0.624 5.145 4.550 -0.047 0.000 0.348 234 Y C -0.506 175.745 175.900 0.585 0.000 1.002 234 Y CA -0.817 57.566 58.100 0.471 0.000 1.039 234 Y CB 1.926 40.580 38.460 0.323 0.000 1.271 234 Y HN 0.333 nan 8.280 nan 0.000 0.467 235 V N 3.256 123.535 119.914 0.607 0.000 2.257 235 V HA 0.521 4.612 4.120 -0.048 0.000 0.269 235 V C 0.635 176.894 176.094 0.275 0.000 1.040 235 V CA 0.404 62.902 62.300 0.330 0.000 0.813 235 V CB 0.168 32.065 31.823 0.123 0.000 1.065 235 V HN 1.137 nan 8.190 nan 0.000 0.457 236 G N 5.516 114.468 108.800 0.254 0.000 2.601 236 G HA2 -0.396 3.535 3.960 -0.048 0.000 0.306 236 G HA3 -0.396 3.535 3.960 -0.048 0.000 0.306 236 G C 0.806 175.823 174.900 0.195 0.000 1.172 236 G CA 0.957 46.163 45.100 0.176 0.000 0.966 236 G HN 0.693 nan 8.290 nan 0.000 0.542 237 N N 0.804 119.606 118.700 0.169 0.000 2.230 237 N HA 0.297 5.008 4.740 -0.048 0.000 0.202 237 N C 0.421 176.101 175.510 0.283 0.000 1.119 237 N CA 0.781 53.928 53.050 0.162 0.000 0.851 237 N CB 0.354 38.891 38.487 0.084 0.000 0.990 237 N HN 0.549 nan 8.380 nan 0.000 0.497 238 Q N 1.270 121.267 119.800 0.327 0.000 2.340 238 Q HA 0.216 4.527 4.340 -0.048 0.000 0.259 238 Q C -0.686 175.528 176.000 0.356 0.000 0.964 238 Q CA -0.449 55.531 55.803 0.294 0.000 0.900 238 Q CB 0.718 29.576 28.738 0.200 0.000 1.228 238 Q HN 0.033 nan 8.270 nan 0.000 0.449 239 K N 3.804 124.320 120.400 0.193 0.000 2.237 239 K HA 0.415 4.706 4.320 -0.048 0.000 0.270 239 K C -1.021 175.620 176.600 0.067 0.000 1.015 239 K CA -0.336 55.845 56.287 -0.177 0.000 0.949 239 K CB 0.360 32.656 32.500 -0.341 0.000 0.976 239 K HN 0.611 nan 8.250 nan 0.000 0.472 240 F N -0.976 118.896 119.950 -0.129 0.000 2.626 240 F HA 0.477 4.974 4.527 -0.049 0.000 0.311 240 F C -1.199 174.549 175.800 -0.085 0.000 1.088 240 F CA -0.926 57.036 58.000 -0.064 0.000 0.949 240 F CB 1.565 40.565 39.000 -0.000 0.000 1.322 240 F HN 0.242 nan 8.300 nan 0.000 0.461 241 T N 1.879 116.382 114.554 -0.084 0.000 2.856 241 T HA 0.608 4.929 4.350 -0.048 0.000 0.283 241 T C -1.072 173.438 174.700 -0.317 0.000 1.008 241 T CA -0.654 61.210 62.100 -0.393 0.000 0.997 241 T CB 1.888 70.312 68.868 -0.741 0.000 0.992 241 T HN 0.581 nan 8.240 nan 0.000 0.454 242 V N 3.392 123.116 119.914 -0.318 0.000 2.311 242 V HA 0.210 4.301 4.120 -0.048 0.000 0.275 242 V C -0.054 175.950 176.094 -0.149 0.000 1.022 242 V CA -0.546 61.705 62.300 -0.082 0.000 0.830 242 V CB 0.838 32.690 31.823 0.048 0.000 1.012 242 V HN 1.014 nan 8.190 nan 0.000 0.452 243 W N 2.758 124.118 121.300 0.100 0.000 2.576 243 W HA 0.096 4.731 4.660 -0.041 0.000 0.275 243 W C 1.056 177.605 176.519 0.051 0.000 1.241 243 W CA 0.399 57.783 57.345 0.066 0.000 1.328 243 W CB 0.453 29.950 29.460 0.063 0.000 1.092 243 W HN 0.662 nan 8.180 nan 0.000 0.586 244 S N -0.513 115.362 115.700 0.292 0.000 2.550 244 S HA 0.732 5.173 4.470 -0.048 0.000 0.270 244 S C -0.518 174.198 174.600 0.194 0.000 1.145 244 S CA -0.656 57.665 58.200 0.201 0.000 0.852 244 S CB 1.893 65.199 63.200 0.177 0.000 1.119 244 S HN 0.005 nan 8.310 nan 0.000 0.465 245 S N 0.977 116.804 115.700 0.212 0.000 2.671 245 S HA 0.860 5.301 4.470 -0.048 0.000 0.277 245 S C -1.046 173.725 174.600 0.284 0.000 1.165 245 S CA -1.068 57.291 58.200 0.265 0.000 0.822 245 S CB 1.934 65.324 63.200 0.317 0.000 1.150 245 S HN 1.126 nan 8.310 nan 0.000 0.479 246 R N 0.375 120.968 120.500 0.154 0.000 2.626 246 R HA 0.646 4.957 4.340 -0.048 0.000 0.274 246 R C -2.059 174.143 176.300 -0.164 0.000 1.031 246 R CA -0.636 55.417 56.100 -0.079 0.000 0.898 246 R CB 1.936 32.226 30.300 -0.017 0.000 1.222 246 R HN 0.627 nan 8.270 nan 0.000 0.455 247 V N 3.561 123.223 119.914 -0.420 0.000 2.509 247 V HA 0.362 4.453 4.120 -0.048 0.000 0.284 247 V C -0.561 175.337 176.094 -0.326 0.000 1.047 247 V CA -0.330 61.809 62.300 -0.269 0.000 0.952 247 V CB 1.316 32.957 31.823 -0.302 0.000 0.988 247 V HN 0.762 nan 8.190 nan 0.000 0.469 248 H N 4.460 123.500 119.070 -0.051 0.000 2.690 248 H HA 0.511 5.038 4.556 -0.048 0.000 0.368 248 H C -2.258 173.058 175.328 -0.020 0.000 1.150 248 H CA -1.390 54.639 56.048 -0.032 0.000 1.174 248 H CB 1.977 31.727 29.762 -0.020 0.000 1.684 248 H HN 0.472 nan 8.280 nan 0.000 0.538 254 A N 0.232 123.055 122.820 0.004 0.000 2.609 254 A HA 0.744 5.035 4.320 -0.048 0.000 0.291 254 A C -1.226 176.363 177.584 0.008 0.000 1.096 254 A CA -0.583 51.453 52.037 -0.002 0.000 0.684 254 A CB 0.935 19.925 19.000 -0.018 0.000 1.282 254 A HN 0.133 nan 8.150 nan 0.000 0.412 255 Q N 0.521 120.325 119.800 0.006 0.000 2.315 255 Q HA 0.209 4.520 4.340 -0.048 0.000 0.289 255 Q C -2.279 173.736 176.000 0.026 0.000 1.044 255 Q CA -0.968 54.848 55.803 0.022 0.000 0.920 255 Q CB -0.149 28.600 28.738 0.018 0.000 1.214 255 Q HN 0.336 nan 8.270 nan 0.000 0.392 256 P HA 0.058 nan 4.420 nan 0.000 0.268 256 P C 0.580 177.925 177.300 0.075 0.000 1.205 256 P CA 0.759 63.922 63.100 0.104 0.000 0.771 256 P CB 0.582 32.392 31.700 0.185 0.000 0.858 257 G N 1.450 110.223 108.800 -0.044 0.000 2.217 257 G HA2 -0.237 3.694 3.960 -0.048 0.000 0.246 257 G HA3 -0.237 3.694 3.960 -0.048 0.000 0.246 257 G C 0.354 175.052 174.900 -0.336 0.000 0.990 257 G CA 0.276 45.167 45.100 -0.347 0.000 0.627 257 G HN 0.804 nan 8.290 nan 0.000 0.522 258 S N -0.280 115.308 115.700 -0.187 0.000 2.601 258 S HA 0.653 5.094 4.470 -0.048 0.000 0.271 258 S C 0.320 174.807 174.600 -0.189 0.000 1.305 258 S CA -0.173 57.938 58.200 -0.149 0.000 1.022 258 S CB 2.252 65.405 63.200 -0.078 0.000 0.940 258 S HN 1.038 nan 8.310 nan 0.000 0.525 259 V N 4.171 123.987 119.914 -0.163 0.000 2.439 259 V HA 0.153 4.244 4.120 -0.048 0.000 0.271 259 V C 1.164 177.186 176.094 -0.120 0.000 1.040 259 V CA -0.145 62.058 62.300 -0.162 0.000 1.002 259 V CB -0.026 31.710 31.823 -0.144 0.000 1.000 259 V HN 0.942 nan 8.190 nan 0.000 0.477 260 I N 3.205 123.701 120.570 -0.122 0.000 2.400 260 I HA 0.013 4.154 4.170 -0.048 0.000 0.248 260 I C 0.944 177.007 176.117 -0.091 0.000 1.109 260 I CA 0.906 62.149 61.300 -0.096 0.000 1.425 260 I CB 0.268 38.210 38.000 -0.096 0.000 1.094 260 I HN 0.795 nan 8.210 nan 0.000 0.425 261 S N -0.958 114.680 115.700 -0.103 0.000 2.565 261 S HA 0.351 4.792 4.470 -0.048 0.000 0.269 261 S C -0.094 174.450 174.600 -0.093 0.000 1.153 261 S CA -0.473 57.673 58.200 -0.090 0.000 0.835 261 S CB 1.908 65.051 63.200 -0.094 0.000 1.122 261 S HN -0.029 nan 8.310 nan 0.000 0.462 262 V N -2.684 117.184 119.914 -0.077 0.000 3.661 262 V HA 0.802 4.893 4.120 -0.048 0.000 0.271 262 V C 0.521 176.581 176.094 -0.056 0.000 1.315 262 V CA 0.482 62.739 62.300 -0.073 0.000 1.072 262 V CB -0.112 31.671 31.823 -0.066 0.000 0.830 262 V HN 1.569 nan 8.190 nan 0.000 0.443 263 A N 2.247 125.036 122.820 -0.052 0.000 2.768 263 A HA 0.725 5.016 4.320 -0.048 0.000 0.298 263 A C -2.271 175.289 177.584 -0.041 0.000 1.159 263 A CA -0.779 51.236 52.037 -0.037 0.000 0.783 263 A CB 0.143 19.127 19.000 -0.027 0.000 1.333 263 A HN 0.387 nan 8.150 nan 0.000 0.412 264 P HA 0.340 nan 4.420 nan 0.000 0.272 264 P C -0.496 176.766 177.300 -0.063 0.000 1.230 264 P CA -0.454 62.622 63.100 -0.041 0.000 0.788 264 P CB 0.851 32.529 31.700 -0.036 0.000 0.949 265 L N 2.408 123.604 121.223 -0.045 0.000 2.407 265 L HA 0.220 4.531 4.340 -0.048 0.000 0.282 265 L C -0.820 176.007 176.870 -0.071 0.000 1.110 265 L CA -0.052 54.749 54.840 -0.065 0.000 0.863 265 L CB -1.063 40.964 42.059 -0.052 0.000 1.207 265 L HN 0.200 nan 8.230 nan 0.000 0.454 266 L N 6.349 127.505 121.223 -0.112 0.000 2.341 266 L HA 0.554 4.865 4.340 -0.048 0.000 0.278 266 L C -0.549 176.229 176.870 -0.152 0.000 1.005 266 L CA -0.175 54.593 54.840 -0.121 0.000 0.818 266 L CB 1.830 43.785 42.059 -0.174 0.000 1.259 266 L HN 0.390 nan 8.230 nan 0.000 0.418 267 I N 2.989 123.457 120.570 -0.169 0.000 2.404 267 I HA 0.505 4.646 4.170 -0.048 0.000 0.293 267 I C 0.466 176.473 176.117 -0.184 0.000 0.992 267 I CA -0.842 60.264 61.300 -0.323 0.000 1.149 267 I CB 1.530 39.074 38.000 -0.760 0.000 1.315 267 I HN 0.639 nan 8.210 nan 0.000 0.446 268 A N 5.762 128.485 122.820 -0.162 0.000 2.477 268 A HA 0.431 4.722 4.320 -0.048 0.000 0.246 268 A C 0.089 177.696 177.584 0.039 0.000 1.078 268 A CA -0.021 51.989 52.037 -0.046 0.000 0.770 268 A CB 0.111 19.086 19.000 -0.041 0.000 1.011 268 A HN 0.841 nan 8.150 nan 0.000 0.494 269 C N 0.842 120.209 119.300 0.112 0.000 2.803 269 C HA 0.666 5.097 4.460 -0.048 0.000 0.389 269 C C 2.175 177.241 174.990 0.126 0.000 1.433 269 C CA 0.235 59.366 59.018 0.188 0.000 1.714 269 C CB 1.235 29.092 27.740 0.196 0.000 2.106 269 C HN 1.052 nan 8.230 nan 0.000 0.480 270 G N -0.334 108.537 108.800 0.118 0.000 2.462 270 G HA2 0.030 3.961 3.960 -0.048 0.000 0.220 270 G HA3 0.030 3.961 3.960 -0.048 0.000 0.220 270 G C -0.101 174.845 174.900 0.076 0.000 1.121 270 G CA 1.617 46.780 45.100 0.105 0.000 0.758 270 G HN 0.859 nan 8.290 nan 0.000 0.559 271 D N -2.325 118.115 120.400 0.066 0.000 2.861 271 D HA 0.470 5.081 4.640 -0.048 0.000 0.216 271 D C 0.234 176.566 176.300 0.053 0.000 1.323 271 D CA 0.688 54.719 54.000 0.052 0.000 0.917 271 D CB 0.829 41.654 40.800 0.042 0.000 1.582 271 D HN 0.695 nan 8.370 nan 0.000 0.576 272 G N 1.675 110.505 108.800 0.050 0.000 2.741 272 G HA2 0.447 4.378 3.960 -0.048 0.000 0.222 272 G HA3 0.447 4.378 3.960 -0.048 0.000 0.222 272 G C -0.488 174.455 174.900 0.072 0.000 1.364 272 G CA -0.176 44.957 45.100 0.055 0.000 0.866 272 G HN 1.334 nan 8.290 nan 0.000 0.555 273 A N -1.332 121.544 122.820 0.092 0.000 2.469 273 A HA 0.883 5.174 4.320 -0.048 0.000 0.299 273 A C -0.862 176.812 177.584 0.149 0.000 1.098 273 A CA -0.110 51.985 52.037 0.097 0.000 0.737 273 A CB 2.061 21.089 19.000 0.046 0.000 1.312 273 A HN 2.149 nan 8.150 nan 0.000 0.414 274 L N 0.770 122.093 121.223 0.167 0.000 2.305 274 L HA 0.523 4.834 4.340 -0.048 0.000 0.284 274 L C 0.054 177.036 176.870 0.187 0.000 1.013 274 L CA -0.115 54.859 54.840 0.223 0.000 0.819 274 L CB 1.506 43.778 42.059 0.355 0.000 1.227 274 L HN 0.809 nan 8.230 nan 0.000 0.417 275 E N 5.178 125.514 120.200 0.228 0.000 2.259 275 E HA 0.296 4.617 4.350 -0.048 0.000 0.281 275 E C -0.941 175.764 176.600 0.175 0.000 1.027 275 E CA -0.499 55.999 56.400 0.164 0.000 0.838 275 E CB 0.865 30.712 29.700 0.245 0.000 1.066 275 E HN 0.641 nan 8.360 nan 0.000 0.401 276 I N 6.090 126.743 120.570 0.139 0.000 2.281 276 I HA 0.026 4.166 4.170 -0.048 0.000 0.293 276 I C 1.017 177.215 176.117 0.135 0.000 1.085 276 I CA -0.416 60.985 61.300 0.167 0.000 1.257 276 I CB 1.124 39.225 38.000 0.168 0.000 1.430 276 I HN 0.551 nan 8.210 nan 0.000 0.489 277 V N 4.081 124.087 119.914 0.153 0.000 2.346 277 V HA -0.076 4.015 4.120 -0.048 0.000 0.244 277 V C 1.047 177.222 176.094 0.134 0.000 1.037 277 V CA 1.631 64.010 62.300 0.131 0.000 1.029 277 V CB -0.480 31.424 31.823 0.135 0.000 0.663 277 V HN 0.886 nan 8.190 nan 0.000 0.454 278 T N -2.553 112.108 114.554 0.178 0.000 2.900 278 T HA 0.777 5.098 4.350 -0.048 0.000 0.303 278 T C -0.441 174.432 174.700 0.288 0.000 1.142 278 T CA -0.044 62.184 62.100 0.213 0.000 1.007 278 T CB 2.407 71.404 68.868 0.216 0.000 1.156 278 T HN 0.633 nan 8.240 nan 0.000 0.490 279 G N 0.604 109.596 108.800 0.321 0.000 2.430 279 G HA2 0.625 4.556 3.960 -0.048 0.000 0.300 279 G HA3 0.625 4.556 3.960 -0.048 0.000 0.300 279 G C -2.162 172.924 174.900 0.310 0.000 1.330 279 G CA -0.699 44.572 45.100 0.285 0.000 0.813 279 G HN 1.121 nan 8.290 nan 0.000 0.487 280 Q N -1.344 118.580 119.800 0.207 0.000 2.462 280 Q HA 0.749 5.060 4.340 -0.048 0.000 0.285 280 Q C -1.075 175.029 176.000 0.173 0.000 1.035 280 Q CA -1.071 54.863 55.803 0.218 0.000 0.799 280 Q CB 2.260 31.188 28.738 0.317 0.000 1.452 280 Q HN 1.443 nan 8.270 nan 0.000 0.404 281 A N 1.153 124.058 122.820 0.143 0.000 2.260 281 A HA 0.732 5.023 4.320 -0.048 0.000 0.314 281 A C 0.880 178.527 177.584 0.106 0.000 1.257 281 A CA 0.446 52.565 52.037 0.136 0.000 0.871 281 A CB 0.152 19.206 19.000 0.089 0.000 1.166 281 A HN 1.451 nan 8.150 nan 0.000 0.522 282 G N 2.170 111.023 108.800 0.088 0.000 2.622 282 G HA2 -0.298 3.633 3.960 -0.048 0.000 0.307 282 G HA3 -0.298 3.633 3.960 -0.048 0.000 0.307 282 G C 0.267 175.196 174.900 0.048 0.000 1.226 282 G CA 0.662 45.789 45.100 0.044 0.000 0.997 282 G HN 0.702 nan 8.290 nan 0.000 0.551 283 D N 2.353 122.784 120.400 0.051 0.000 2.358 283 D HA 0.356 4.966 4.640 -0.048 0.000 0.224 283 D C 1.391 177.739 176.300 0.079 0.000 1.123 283 D CA 0.845 54.883 54.000 0.064 0.000 0.833 283 D CB -0.176 40.650 40.800 0.043 0.000 0.946 283 D HN 0.650 nan 8.370 nan 0.000 0.505 284 G N 1.004 109.857 108.800 0.088 0.000 2.611 284 G HA2 0.393 4.324 3.960 -0.048 0.000 0.273 284 G HA3 0.393 4.324 3.960 -0.048 0.000 0.273 284 G C 0.594 175.561 174.900 0.113 0.000 1.305 284 G CA -0.601 44.551 45.100 0.086 0.000 1.010 284 G HN 0.220 nan 8.290 nan 0.000 0.509 285 I N -2.566 118.061 120.570 0.094 0.000 2.764 285 I HA 0.417 4.558 4.170 -0.048 0.000 0.294 285 I C 0.238 176.439 176.117 0.141 0.000 1.045 285 I CA -0.684 60.675 61.300 0.099 0.000 1.340 285 I CB 0.859 38.893 38.000 0.058 0.000 1.436 285 I HN 0.232 nan 8.210 nan 0.000 0.567 286 T N 6.780 121.420 114.554 0.144 0.000 2.916 286 T HA 0.439 4.760 4.350 -0.048 0.000 0.303 286 T C 0.005 174.781 174.700 0.126 0.000 1.025 286 T CA -0.086 62.128 62.100 0.191 0.000 1.142 286 T CB 0.348 69.259 68.868 0.073 0.000 0.947 286 T HN 0.648 nan 8.240 nan 0.000 0.544 287 M N 1.218 120.907 119.600 0.149 0.000 2.683 287 M HA 0.492 4.942 4.480 -0.048 0.000 0.274 287 M C -0.732 175.631 176.300 0.105 0.000 1.272 287 M CA -1.393 53.965 55.300 0.098 0.000 0.833 287 M CB 1.837 34.483 32.600 0.076 0.000 1.708 287 M HN 0.532 nan 8.290 nan 0.000 0.463 288 Q N 0.745 120.589 119.800 0.072 0.000 2.421 288 Q HA 0.344 4.655 4.340 -0.048 0.000 0.255 288 Q C 0.771 176.809 176.000 0.063 0.000 1.013 288 Q CA 0.192 56.036 55.803 0.069 0.000 0.895 288 Q CB 0.748 29.514 28.738 0.047 0.000 1.271 288 Q HN 0.948 nan 8.270 nan 0.000 0.460 289 G N 1.700 110.539 108.800 0.065 0.000 2.469 289 G HA2 -0.382 3.549 3.960 -0.048 0.000 0.219 289 G HA3 -0.382 3.549 3.960 -0.048 0.000 0.219 289 G C 1.528 176.431 174.900 0.006 0.000 1.150 289 G CA 1.104 46.230 45.100 0.044 0.000 0.763 289 G HN 0.840 nan 8.290 nan 0.000 0.561 290 S N -0.221 115.483 115.700 0.006 0.000 2.382 290 S HA -0.177 4.264 4.470 -0.048 0.000 0.228 290 S C 2.217 176.810 174.600 -0.012 0.000 1.027 290 S CA 1.711 59.904 58.200 -0.011 0.000 0.991 290 S CB -0.397 62.800 63.200 -0.006 0.000 0.823 290 S HN 0.529 nan 8.310 nan 0.000 0.469 291 Q N 0.112 119.913 119.800 0.003 0.000 2.123 291 Q HA 0.016 4.327 4.340 -0.048 0.000 0.199 291 Q C 2.188 178.186 176.000 -0.004 0.000 0.966 291 Q CA 1.097 56.902 55.803 0.003 0.000 0.845 291 Q CB -0.211 28.537 28.738 0.017 0.000 0.907 291 Q HN 0.560 nan 8.270 nan 0.000 0.439 292 L N 0.615 121.838 121.223 -0.000 0.000 2.083 292 L HA -0.109 4.202 4.340 -0.048 0.000 0.209 292 L C 2.124 178.948 176.870 -0.077 0.000 1.083 292 L CA 2.066 56.895 54.840 -0.019 0.000 0.752 292 L CB -0.700 41.358 42.059 -0.002 0.000 0.899 292 L HN 0.213 nan 8.230 nan 0.000 0.433 293 A N -1.124 121.647 122.820 -0.082 0.000 1.877 293 A HA -0.221 4.070 4.320 -0.048 0.000 0.216 293 A C 2.150 179.684 177.584 -0.083 0.000 1.186 293 A CA 1.674 53.645 52.037 -0.110 0.000 0.620 293 A CB -0.549 18.396 19.000 -0.092 0.000 0.822 293 A HN 0.576 nan 8.150 nan 0.000 0.443 294 Q N -0.493 119.276 119.800 -0.052 0.000 2.119 294 Q HA -0.110 4.200 4.340 -0.048 0.000 0.201 294 Q C 2.175 178.155 176.000 -0.033 0.000 0.972 294 Q CA 1.957 57.737 55.803 -0.037 0.000 0.847 294 Q CB -1.240 27.485 28.738 -0.023 0.000 0.903 294 Q HN 0.657 nan 8.270 nan 0.000 0.433 295 T N 1.636 116.173 114.554 -0.029 0.000 2.788 295 T HA -0.060 4.261 4.350 -0.048 0.000 0.268 295 T C 1.793 176.477 174.700 -0.026 0.000 1.044 295 T CA 0.812 62.903 62.100 -0.016 0.000 1.139 295 T CB -0.088 68.779 68.868 -0.002 0.000 0.867 295 T HN 0.179 nan 8.240 nan 0.000 0.454 296 L N 0.158 121.344 121.223 -0.062 0.000 2.591 296 L HA 0.271 4.582 4.340 -0.048 0.000 0.228 296 L C 1.808 178.642 176.870 -0.061 0.000 1.133 296 L CA 0.234 55.028 54.840 -0.078 0.000 0.880 296 L CB -0.305 41.643 42.059 -0.186 0.000 1.033 296 L HN 0.461 nan 8.230 nan 0.000 0.450 297 G N 0.472 109.241 108.800 -0.051 0.000 2.147 297 G HA2 -0.263 3.668 3.960 -0.048 0.000 0.244 297 G HA3 -0.263 3.668 3.960 -0.048 0.000 0.244 297 G C -0.065 174.803 174.900 -0.053 0.000 1.005 297 G CA -0.266 44.810 45.100 -0.039 0.000 0.713 297 G HN 0.109 nan 8.290 nan 0.000 0.515 298 L N 0.147 121.322 121.223 -0.080 0.000 2.417 298 L HA 0.694 5.005 4.340 -0.048 0.000 0.268 298 L C 0.879 177.705 176.870 -0.073 0.000 1.158 298 L CA -0.390 54.394 54.840 -0.092 0.000 0.819 298 L CB 1.565 43.541 42.059 -0.139 0.000 1.112 298 L HN 0.723 nan 8.230 nan 0.000 0.458 299 V N -0.968 118.905 119.914 -0.069 0.000 3.114 299 V HA 0.873 4.964 4.120 -0.048 0.000 0.308 299 V C -0.041 176.016 176.094 -0.063 0.000 1.168 299 V CA -0.704 61.561 62.300 -0.057 0.000 1.015 299 V CB 0.791 32.589 31.823 -0.042 0.000 1.050 299 V HN 0.842 nan 8.190 nan 0.000 0.433 300 Q N 0.000 119.766 119.800 -0.057 0.000 2.315 300 Q HA 0.000 4.311 4.340 -0.048 0.000 0.214 300 Q CA 0.000 55.767 55.803 -0.059 0.000 1.022 300 Q CB 0.000 28.707 28.738 -0.052 0.000 1.108 300 Q HN 0.000 nan 8.270 nan 0.000 0.481