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 3isa_1_E DATA FIRST_RESID 7 DATA SEQUENCE SLPLAIERRP AAWTFTLSRP EKRNALSAEL VEALIDGVDA AHREQVPLLV DATA SEQUENCE FAGAGRNFSA GFDFTDYETQ SEGDLLLRMV RIEMLLQRVA GSPSLTLALA DATA SEQUENCE HGRNFGAGVD LFAACKWRYC TPEAGFRMPG LKFGLVLGTR RFRDIVGADQ DATA SEQUENCE ALSILGSARA FDADEARRIG FVRDCAAQAQ WPALIDAAAE AATALDPATR DATA SEQUENCE ATLHRVLRDD HDDADLAALA RSAAQPGFKA RIRDYLAQP 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 7 S HA 0.000 nan 4.470 nan 0.000 0.327 7 S C 0.000 174.602 174.600 0.003 0.000 1.055 7 S CA 0.000 58.200 58.200 0.001 0.000 1.107 7 S CB 0.000 63.201 63.200 0.002 0.000 0.593 8 L N 6.073 127.298 121.223 0.003 0.000 2.461 8 L HA 0.343 4.682 4.340 -0.001 0.000 0.272 8 L C -0.912 175.964 176.870 0.012 0.000 1.197 8 L CA -1.391 53.453 54.840 0.007 0.000 0.836 8 L CB 0.521 42.585 42.059 0.008 0.000 1.105 8 L HN 0.539 nan 8.230 nan 0.000 0.477 9 P HA 0.011 nan 4.420 nan 0.000 0.236 9 P C -0.273 177.046 177.300 0.031 0.000 1.177 9 P CA 0.523 63.632 63.100 0.016 0.000 0.773 9 P CB 0.444 32.149 31.700 0.007 0.000 0.878 10 L N -0.148 121.100 121.223 0.043 0.000 2.408 10 L HA 0.748 5.087 4.340 -0.001 0.000 0.268 10 L C -1.284 175.616 176.870 0.049 0.000 0.986 10 L CA -1.100 53.782 54.840 0.070 0.000 0.820 10 L CB 2.093 44.220 42.059 0.115 0.000 1.303 10 L HN -0.178 nan 8.230 nan 0.000 0.411 11 A N 6.093 128.938 122.820 0.041 0.000 2.303 11 A HA 0.798 5.117 4.320 -0.001 0.000 0.320 11 A C -0.867 176.685 177.584 -0.054 0.000 1.192 11 A CA -0.397 51.634 52.037 -0.010 0.000 0.821 11 A CB 0.440 19.433 19.000 -0.012 0.000 1.188 11 A HN 0.661 nan 8.150 nan 0.000 0.492 12 I N 2.116 122.601 120.570 -0.141 0.000 2.382 12 I HA 0.284 4.453 4.170 -0.001 0.000 0.286 12 I C 0.115 176.006 176.117 -0.377 0.000 1.002 12 I CA -0.185 60.920 61.300 -0.325 0.000 1.135 12 I CB 1.718 39.489 38.000 -0.382 0.000 1.288 12 I HN 0.772 nan 8.210 nan 0.000 0.448 13 E N 7.488 127.459 120.200 -0.381 0.000 2.146 13 E HA 0.382 4.731 4.350 -0.001 0.000 0.282 13 E C -0.800 175.519 176.600 -0.469 0.000 0.989 13 E CA -0.764 55.434 56.400 -0.336 0.000 0.799 13 E CB 0.943 30.523 29.700 -0.200 0.000 1.088 13 E HN 0.497 nan 8.360 nan 0.000 0.397 14 R N 4.329 124.512 120.500 -0.528 0.000 2.246 14 R HA 0.385 4.724 4.340 -0.001 0.000 0.332 14 R C -0.242 175.916 176.300 -0.237 0.000 0.974 14 R CA -0.458 55.249 56.100 -0.656 0.000 0.837 14 R CB 1.354 31.088 30.300 -0.944 0.000 1.145 14 R HN 0.384 nan 8.270 nan 0.000 0.467 15 R N 2.453 122.918 120.500 -0.058 0.000 2.758 15 R HA 0.305 4.644 4.340 -0.001 0.000 0.265 15 R C -1.622 174.737 176.300 0.099 0.000 1.016 15 R CA -1.968 54.138 56.100 0.011 0.000 1.040 15 R CB 0.770 31.073 30.300 0.006 0.000 1.152 15 R HN 0.263 nan 8.270 nan 0.000 0.503 16 P HA -0.140 nan 4.420 nan 0.000 0.215 16 P C 0.527 177.862 177.300 0.058 0.000 1.153 16 P CA 1.321 64.463 63.100 0.070 0.000 0.853 16 P CB 0.242 31.961 31.700 0.031 0.000 0.788 17 A N -1.913 120.928 122.820 0.035 0.000 2.147 17 A HA 0.545 4.864 4.320 -0.001 0.000 0.211 17 A C 1.037 178.625 177.584 0.006 0.000 1.160 17 A CA 0.753 52.792 52.037 0.003 0.000 0.781 17 A CB -0.199 18.792 19.000 -0.015 0.000 0.842 17 A HN 0.236 nan 8.150 nan 0.000 0.475 18 A N -1.416 121.444 122.820 0.067 0.000 2.488 18 A HA 0.563 4.883 4.320 -0.001 0.000 0.298 18 A C -1.912 175.815 177.584 0.239 0.000 1.044 18 A CA -0.399 51.686 52.037 0.080 0.000 0.693 18 A CB 0.669 19.676 19.000 0.011 0.000 1.272 18 A HN 0.264 nan 8.150 nan 0.000 0.402 19 W N 1.019 122.211 121.300 -0.180 0.000 2.529 19 W HA 0.656 5.316 4.660 -0.001 0.000 0.321 19 W C -0.292 175.944 176.519 -0.471 0.000 1.047 19 W CA -0.534 56.597 57.345 -0.358 0.000 1.216 19 W CB 2.044 31.230 29.460 -0.457 0.000 1.357 19 W HN 0.552 nan 8.180 nan 0.000 0.489 20 T N 4.489 118.844 114.554 -0.331 0.000 2.772 20 T HA 0.442 4.791 4.350 -0.001 0.000 0.288 20 T C -0.904 173.533 174.700 -0.438 0.000 0.994 20 T CA -0.412 61.520 62.100 -0.281 0.000 0.951 20 T CB 0.088 68.884 68.868 -0.119 0.000 0.933 20 T HN -0.045 nan 8.240 nan 0.000 0.447 21 F N 2.329 122.175 119.950 -0.173 0.000 2.371 21 F HA 0.340 4.866 4.527 -0.001 0.000 0.363 21 F C 1.070 176.874 175.800 0.007 0.000 1.122 21 F CA -0.795 57.146 58.000 -0.099 0.000 1.129 21 F CB 0.881 39.774 39.000 -0.179 0.000 1.173 21 F HN 0.325 nan 8.300 nan 0.000 0.489 22 T N 5.400 120.036 114.554 0.138 0.000 2.801 22 T HA 0.361 4.710 4.350 -0.001 0.000 0.306 22 T C -0.065 174.702 174.700 0.112 0.000 1.020 22 T CA -0.606 61.571 62.100 0.128 0.000 0.948 22 T CB 0.310 69.230 68.868 0.085 0.000 0.962 22 T HN 0.156 nan 8.240 nan 0.000 0.465 23 L N 3.464 124.739 121.223 0.088 0.000 2.615 23 L HA 0.124 4.463 4.340 -0.001 0.000 0.271 23 L C 0.893 177.786 176.870 0.038 0.000 1.183 23 L CA 0.720 55.579 54.840 0.031 0.000 0.933 23 L CB 0.255 42.268 42.059 -0.076 0.000 1.199 23 L HN 0.585 nan 8.230 nan 0.000 0.487 24 S N 4.516 120.237 115.700 0.036 0.000 2.143 24 S HA 0.384 4.853 4.470 -0.001 0.000 0.188 24 S C 0.258 174.872 174.600 0.023 0.000 1.431 24 S CA -0.608 57.613 58.200 0.035 0.000 1.253 24 S CB -0.119 63.101 63.200 0.034 0.000 1.137 24 S HN 0.485 nan 8.310 nan 0.000 0.457 25 R N 1.850 122.360 120.500 0.018 0.000 2.738 25 R HA 0.215 4.554 4.340 -0.001 0.000 0.280 25 R C -2.287 174.024 176.300 0.019 0.000 1.456 25 R CA -1.450 54.657 56.100 0.012 0.000 1.612 25 R CB 0.775 31.074 30.300 -0.001 0.000 1.286 25 R HN 0.201 nan 8.270 nan 0.000 0.660 26 P HA -0.086 nan 4.420 nan 0.000 0.229 26 P C 0.411 177.730 177.300 0.031 0.000 1.160 26 P CA 0.922 64.045 63.100 0.038 0.000 0.777 26 P CB 0.544 32.274 31.700 0.049 0.000 0.814 27 E N -0.143 120.071 120.200 0.023 0.000 2.478 27 E HA 0.032 4.381 4.350 -0.001 0.000 0.194 27 E C 1.037 177.647 176.600 0.017 0.000 1.045 27 E CA 0.500 56.912 56.400 0.019 0.000 0.868 27 E CB 0.096 29.805 29.700 0.014 0.000 0.885 27 E HN 0.237 nan 8.360 nan 0.000 0.505 28 K N 0.354 120.764 120.400 0.016 0.000 2.646 28 K HA 0.224 4.543 4.320 -0.001 0.000 0.206 28 K C -0.214 176.399 176.600 0.022 0.000 1.069 28 K CA -0.324 55.971 56.287 0.014 0.000 1.067 28 K CB 0.707 33.208 32.500 0.001 0.000 0.807 28 K HN 0.015 nan 8.250 nan 0.000 0.482 29 R N 0.985 121.504 120.500 0.031 0.000 3.758 29 R HA -0.191 4.149 4.340 -0.001 0.000 0.299 29 R C -0.551 175.771 176.300 0.037 0.000 1.182 29 R CA 0.566 56.693 56.100 0.046 0.000 0.809 29 R CB -1.764 28.582 30.300 0.077 0.000 1.249 29 R HN 0.315 nan 8.270 nan 0.000 0.497 30 N N -2.038 116.671 118.700 0.014 0.000 2.721 30 N HA -0.196 4.543 4.740 -0.001 0.000 0.249 30 N C -0.049 175.452 175.510 -0.014 0.000 1.072 30 N CA 1.398 54.441 53.050 -0.010 0.000 0.710 30 N CB -0.915 37.548 38.487 -0.039 0.000 0.993 30 N HN 0.626 nan 8.380 nan 0.000 0.547 31 A N 0.046 122.861 122.820 -0.008 0.000 2.407 31 A HA 0.437 4.756 4.320 -0.001 0.000 0.248 31 A C 0.884 178.421 177.584 -0.078 0.000 1.082 31 A CA -0.243 51.779 52.037 -0.026 0.000 0.785 31 A CB 0.403 19.384 19.000 -0.032 0.000 1.020 31 A HN 0.328 nan 8.150 nan 0.000 0.489 32 L N 3.412 124.570 121.223 -0.109 0.000 2.356 32 L HA 0.174 4.513 4.340 -0.001 0.000 0.282 32 L C 0.926 177.633 176.870 -0.271 0.000 1.132 32 L CA -0.357 54.403 54.840 -0.133 0.000 0.923 32 L CB -0.371 41.649 42.059 -0.066 0.000 1.278 32 L HN 0.850 nan 8.230 nan 0.000 0.436 33 S N 1.340 116.915 115.700 -0.208 0.000 2.589 33 S HA 0.299 4.768 4.470 -0.001 0.000 0.265 33 S C 1.393 175.894 174.600 -0.166 0.000 1.342 33 S CA -0.137 57.929 58.200 -0.222 0.000 1.005 33 S CB 1.672 64.794 63.200 -0.130 0.000 0.909 33 S HN 0.575 nan 8.310 nan 0.000 0.555 34 A N 0.570 123.304 122.820 -0.143 0.000 1.908 34 A HA -0.148 4.171 4.320 -0.001 0.000 0.218 34 A C 2.153 179.717 177.584 -0.033 0.000 1.181 34 A CA 1.805 53.803 52.037 -0.065 0.000 0.627 34 A CB -1.213 17.767 19.000 -0.033 0.000 0.818 34 A HN 1.009 nan 8.150 nan 0.000 0.445 35 E N -0.727 119.452 120.200 -0.035 0.000 2.058 35 E HA -0.225 4.124 4.350 -0.001 0.000 0.194 35 E C 1.924 178.522 176.600 -0.004 0.000 0.997 35 E CA 1.494 57.886 56.400 -0.013 0.000 0.801 35 E CB -0.202 29.490 29.700 -0.013 0.000 0.746 35 E HN 0.447 nan 8.360 nan 0.000 0.450 36 L N 0.540 121.753 121.223 -0.017 0.000 2.046 36 L HA -0.145 4.194 4.340 -0.001 0.000 0.208 36 L C 2.283 179.160 176.870 0.011 0.000 1.077 36 L CA 1.364 56.203 54.840 -0.001 0.000 0.747 36 L CB -0.608 41.439 42.059 -0.019 0.000 0.896 36 L HN 0.039 nan 8.230 nan 0.000 0.432 37 V N -0.128 119.783 119.914 -0.005 0.000 2.343 37 V HA -0.231 3.889 4.120 -0.001 0.000 0.247 37 V C 2.653 178.761 176.094 0.022 0.000 1.051 37 V CA 1.769 64.074 62.300 0.009 0.000 1.036 37 V CB -0.701 31.126 31.823 0.007 0.000 0.654 37 V HN 0.441 nan 8.190 nan 0.000 0.451 38 E N 0.412 120.626 120.200 0.022 0.000 2.106 38 E HA -0.153 4.197 4.350 -0.001 0.000 0.192 38 E C 2.375 179.005 176.600 0.049 0.000 0.984 38 E CA 1.458 57.877 56.400 0.032 0.000 0.806 38 E CB -0.636 29.080 29.700 0.027 0.000 0.750 38 E HN 0.569 nan 8.360 nan 0.000 0.458 39 A N 1.278 124.131 122.820 0.054 0.000 1.883 39 A HA -0.166 4.153 4.320 -0.001 0.000 0.217 39 A C 2.420 180.074 177.584 0.116 0.000 1.186 39 A CA 1.271 53.358 52.037 0.083 0.000 0.624 39 A CB -0.798 18.249 19.000 0.077 0.000 0.822 39 A HN 0.188 nan 8.150 nan 0.000 0.444 40 L N -0.619 120.660 121.223 0.092 0.000 2.017 40 L HA -0.196 4.143 4.340 -0.001 0.000 0.208 40 L C 2.539 179.428 176.870 0.031 0.000 1.073 40 L CA 1.446 56.327 54.840 0.069 0.000 0.745 40 L CB -0.477 41.612 42.059 0.049 0.000 0.894 40 L HN 0.395 nan 8.230 nan 0.000 0.432 41 I N -0.232 120.358 120.570 0.034 0.000 2.151 41 I HA -0.348 3.821 4.170 -0.001 0.000 0.243 41 I C 2.143 178.296 176.117 0.060 0.000 1.080 41 I CA 1.409 62.726 61.300 0.028 0.000 1.339 41 I CB -0.445 37.569 38.000 0.023 0.000 1.039 41 I HN 0.310 nan 8.210 nan 0.000 0.409 42 D N 0.841 121.293 120.400 0.087 0.000 2.097 42 D HA -0.140 4.499 4.640 -0.001 0.000 0.195 42 D C 2.170 178.588 176.300 0.197 0.000 0.989 42 D CA 1.640 55.710 54.000 0.118 0.000 0.827 42 D CB -0.620 40.245 40.800 0.108 0.000 0.966 42 D HN 0.410 nan 8.370 nan 0.000 0.456 43 G N 0.449 109.408 108.800 0.266 0.000 2.418 43 G HA2 -0.189 3.770 3.960 -0.001 0.000 0.217 43 G HA3 -0.189 3.770 3.960 -0.001 0.000 0.217 43 G C 1.852 177.064 174.900 0.520 0.000 1.158 43 G CA 0.707 46.126 45.100 0.531 0.000 0.771 43 G HN 0.242 nan 8.290 nan 0.000 0.545 44 V N 1.173 121.181 119.914 0.156 0.000 2.379 44 V HA -0.106 4.014 4.120 -0.001 0.000 0.245 44 V C 2.549 178.708 176.094 0.108 0.000 1.044 44 V CA 2.022 64.356 62.300 0.056 0.000 1.036 44 V CB -0.363 31.427 31.823 -0.056 0.000 0.664 44 V HN 0.234 nan 8.190 nan 0.000 0.453 45 D N 0.642 121.098 120.400 0.094 0.000 2.123 45 D HA -0.142 4.497 4.640 -0.001 0.000 0.196 45 D C 2.224 178.592 176.300 0.113 0.000 0.992 45 D CA 1.685 55.729 54.000 0.073 0.000 0.833 45 D CB -0.375 40.453 40.800 0.046 0.000 0.954 45 D HN 0.427 nan 8.370 nan 0.000 0.455 46 A N 1.016 123.937 122.820 0.168 0.000 1.877 46 A HA -0.072 4.247 4.320 -0.001 0.000 0.216 46 A C 2.333 179.886 177.584 -0.052 0.000 1.186 46 A CA 2.427 54.577 52.037 0.188 0.000 0.620 46 A CB -0.902 18.344 19.000 0.410 0.000 0.822 46 A HN 0.236 nan 8.150 nan 0.000 0.443 47 A N -1.215 121.436 122.820 -0.281 0.000 1.908 47 A HA -0.263 4.056 4.320 -0.001 0.000 0.218 47 A C 2.155 179.514 177.584 -0.375 0.000 1.181 47 A CA 1.911 53.459 52.037 -0.815 0.000 0.627 47 A CB -0.999 17.663 19.000 -0.564 0.000 0.818 47 A HN 0.764 nan 8.150 nan 0.000 0.445 48 H N 0.056 119.007 119.070 -0.198 0.000 2.321 48 H HA -0.075 4.480 4.556 -0.001 0.000 0.300 48 H C 2.244 177.505 175.328 -0.112 0.000 1.087 48 H CA 1.952 57.926 56.048 -0.123 0.000 1.319 48 H CB -0.126 29.602 29.762 -0.058 0.000 1.379 48 H HN 0.480 nan 8.280 nan 0.000 0.501 49 R N 0.215 120.760 120.500 0.075 0.000 2.096 49 R HA -0.088 4.251 4.340 -0.001 0.000 0.235 49 R C 2.132 178.393 176.300 -0.065 0.000 1.127 49 R CA 1.352 57.475 56.100 0.038 0.000 0.968 49 R CB 0.022 30.365 30.300 0.072 0.000 0.861 49 R HN 0.503 nan 8.270 nan 0.000 0.440 50 E N 0.697 120.821 120.200 -0.127 0.000 2.427 50 E HA -0.097 4.252 4.350 -0.001 0.000 0.196 50 E C 0.035 176.519 176.600 -0.193 0.000 1.028 50 E CA 0.173 56.488 56.400 -0.142 0.000 0.864 50 E CB 0.150 29.751 29.700 -0.165 0.000 0.813 50 E HN 0.327 nan 8.360 nan 0.000 0.514 51 Q N 0.154 119.800 119.800 -0.256 0.000 2.468 51 Q HA -0.153 4.186 4.340 -0.001 0.000 0.289 51 Q C -0.522 175.332 176.000 -0.244 0.000 1.299 51 Q CA 0.118 55.764 55.803 -0.262 0.000 0.838 51 Q CB -1.926 26.686 28.738 -0.210 0.000 1.195 51 Q HN 0.051 nan 8.270 nan 0.000 0.456 52 V N 0.709 120.423 119.914 -0.333 0.000 2.540 52 V HA -0.063 4.056 4.120 -0.001 0.000 0.297 52 V C -0.962 175.004 176.094 -0.213 0.000 1.024 52 V CA -0.239 61.861 62.300 -0.335 0.000 1.105 52 V CB 0.607 32.031 31.823 -0.664 0.000 0.938 52 V HN 0.238 nan 8.190 nan 0.000 0.482 53 P HA -0.036 nan 4.420 nan 0.000 0.217 53 P C -0.107 177.134 177.300 -0.097 0.000 1.150 53 P CA 0.793 63.823 63.100 -0.116 0.000 0.832 53 P CB 0.248 31.893 31.700 -0.093 0.000 0.787 54 L N -0.999 120.170 121.223 -0.089 0.000 2.410 54 L HA 0.418 4.758 4.340 -0.001 0.000 0.270 54 L C -1.418 175.439 176.870 -0.020 0.000 0.983 54 L CA -0.817 53.980 54.840 -0.071 0.000 0.822 54 L CB 1.348 43.341 42.059 -0.109 0.000 1.285 54 L HN -0.274 nan 8.230 nan 0.000 0.409 55 L N 5.769 127.013 121.223 0.035 0.000 2.313 55 L HA 0.703 5.042 4.340 -0.001 0.000 0.283 55 L C -0.833 176.057 176.870 0.032 0.000 1.013 55 L CA -0.996 53.903 54.840 0.098 0.000 0.816 55 L CB 1.822 44.010 42.059 0.215 0.000 1.236 55 L HN 0.328 nan 8.230 nan 0.000 0.419 56 V N 2.975 122.853 119.914 -0.059 0.000 2.495 56 V HA 0.488 4.607 4.120 -0.001 0.000 0.298 56 V C -0.624 175.407 176.094 -0.104 0.000 1.031 56 V CA -0.444 61.850 62.300 -0.010 0.000 0.871 56 V CB 1.746 33.576 31.823 0.012 0.000 0.988 56 V HN 0.388 nan 8.190 nan 0.000 0.432 57 F N 2.717 122.860 119.950 0.321 0.000 2.507 57 F HA 0.867 5.393 4.527 -0.001 0.000 0.325 57 F C 0.361 176.468 175.800 0.512 0.000 1.116 57 F CA -0.340 57.916 58.000 0.426 0.000 0.930 57 F CB 2.092 41.378 39.000 0.477 0.000 1.146 57 F HN 0.659 nan 8.300 nan 0.000 0.447 58 A N 1.506 124.650 122.820 0.541 0.000 2.602 58 A HA 0.898 5.217 4.320 -0.001 0.000 0.290 58 A C -1.008 176.742 177.584 0.276 0.000 1.114 58 A CA -0.631 51.700 52.037 0.490 0.000 0.683 58 A CB 1.473 20.690 19.000 0.362 0.000 1.281 58 A HN 0.950 nan 8.150 nan 0.000 0.416 59 G N -0.213 108.796 108.800 0.350 0.000 2.513 59 G HA2 0.724 4.683 3.960 -0.001 0.000 0.317 59 G HA3 0.724 4.683 3.960 -0.001 0.000 0.317 59 G C -0.056 175.030 174.900 0.310 0.000 1.277 59 G CA 0.213 45.432 45.100 0.199 0.000 0.955 59 G HN 1.612 nan 8.290 nan 0.000 0.484 60 A N 0.946 123.877 122.820 0.186 0.000 2.386 60 A HA 0.803 5.122 4.320 -0.001 0.000 0.248 60 A C 1.323 179.016 177.584 0.180 0.000 1.082 60 A CA 1.203 53.342 52.037 0.169 0.000 0.789 60 A CB -0.019 19.041 19.000 0.101 0.000 1.025 60 A HN 2.681 nan 8.150 nan 0.000 0.490 61 G N 1.086 109.996 108.800 0.183 0.000 2.488 61 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.237 61 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.237 61 G C 0.675 175.738 174.900 0.272 0.000 1.209 61 G CA 0.382 45.580 45.100 0.164 0.000 0.929 61 G HN 0.838 nan 8.290 nan 0.000 0.578 62 R N 1.394 121.984 120.500 0.150 0.000 2.240 62 R HA 0.118 4.457 4.340 -0.001 0.000 0.203 62 R C 0.986 177.192 176.300 -0.157 0.000 1.011 62 R CA 1.165 57.331 56.100 0.110 0.000 1.007 62 R CB -0.107 30.226 30.300 0.055 0.000 0.911 62 R HN 0.731 nan 8.270 nan 0.000 0.468 63 N N -1.687 116.829 118.700 -0.307 0.000 2.774 63 N HA -0.025 4.714 4.740 -0.001 0.000 0.264 63 N C -0.085 175.221 175.510 -0.340 0.000 1.415 63 N CA -0.737 51.987 53.050 -0.544 0.000 0.815 63 N CB 0.325 38.698 38.487 -0.190 0.000 1.514 63 N HN -0.201 nan 8.380 nan 0.000 0.523 64 F N 0.702 120.484 119.950 -0.280 0.000 2.025 64 F HA 0.307 4.833 4.527 -0.001 0.000 0.291 64 F C 0.715 176.545 175.800 0.050 0.000 1.150 64 F CA 1.526 59.532 58.000 0.009 0.000 1.166 64 F CB -0.093 38.934 39.000 0.045 0.000 0.995 64 F HN 0.602 nan 8.300 nan 0.000 0.474 65 S N -1.791 113.987 115.700 0.129 0.000 2.542 65 S HA 0.587 5.056 4.470 -0.001 0.000 0.276 65 S C -0.183 174.527 174.600 0.183 0.000 1.148 65 S CA -0.331 57.905 58.200 0.060 0.000 0.886 65 S CB 1.208 64.387 63.200 -0.034 0.000 1.109 65 S HN 0.520 nan 8.310 nan 0.000 0.458 66 A N 2.471 125.405 122.820 0.191 0.000 2.307 66 A HA 0.633 4.953 4.320 -0.001 0.000 0.218 66 A C 1.438 179.204 177.584 0.303 0.000 1.228 66 A CA 0.897 53.135 52.037 0.335 0.000 0.857 66 A CB -1.385 17.772 19.000 0.263 0.000 0.897 66 A HN 2.238 nan 8.150 nan 0.000 0.495 67 G N -0.519 108.413 108.800 0.220 0.000 2.553 67 G HA2 -0.194 3.765 3.960 -0.001 0.000 0.242 67 G HA3 -0.194 3.765 3.960 -0.001 0.000 0.242 67 G C -0.030 174.941 174.900 0.118 0.000 1.277 67 G CA -0.182 45.042 45.100 0.207 0.000 0.910 67 G HN 1.058 nan 8.290 nan 0.000 0.576 68 F N 2.069 121.972 119.950 -0.078 0.000 2.604 68 F HA 0.319 4.845 4.527 -0.001 0.000 0.393 68 F C 0.886 176.400 175.800 -0.477 0.000 1.043 68 F CA 0.843 58.653 58.000 -0.318 0.000 1.227 68 F CB 0.532 39.222 39.000 -0.516 0.000 1.016 68 F HN 0.502 nan 8.300 nan 0.000 0.556 69 D N 6.044 125.974 120.400 -0.785 0.000 2.336 69 D HA 0.041 4.680 4.640 -0.001 0.000 0.249 69 D C 0.272 176.273 176.300 -0.499 0.000 1.213 69 D CA 0.073 53.783 54.000 -0.483 0.000 0.870 69 D CB 0.039 40.626 40.800 -0.355 0.000 1.076 69 D HN 0.416 nan 8.370 nan 0.000 0.483 70 F N 1.166 121.135 119.950 0.032 0.000 2.797 70 F HA 0.058 4.584 4.527 -0.002 0.000 0.302 70 F C 1.436 177.333 175.800 0.161 0.000 1.130 70 F CA -0.018 58.059 58.000 0.127 0.000 1.387 70 F CB -0.213 38.774 39.000 -0.022 0.000 1.107 70 F HN 0.139 nan 8.300 nan 0.000 0.577 71 T N 2.280 116.946 114.554 0.187 0.000 2.822 71 T HA -0.086 4.264 4.350 -0.001 0.000 0.288 71 T C 0.280 175.056 174.700 0.126 0.000 0.991 71 T CA 0.360 62.536 62.100 0.128 0.000 1.176 71 T CB -0.106 68.788 68.868 0.042 0.000 0.951 71 T HN 0.293 nan 8.240 nan 0.000 0.526 72 D N 0.922 121.394 120.400 0.120 0.000 2.911 72 D HA -0.233 4.406 4.640 -0.001 0.000 0.227 72 D C 0.792 177.132 176.300 0.065 0.000 1.164 72 D CA 1.103 55.132 54.000 0.048 0.000 0.782 72 D CB -1.493 39.317 40.800 0.016 0.000 1.094 72 D HN 0.966 nan 8.370 nan 0.000 0.425 73 Y N 0.147 120.500 120.300 0.089 0.000 2.274 73 Y HA -0.084 4.465 4.550 -0.001 0.000 0.290 73 Y C 1.977 177.915 175.900 0.065 0.000 1.145 73 Y CA 1.547 59.721 58.100 0.124 0.000 1.203 73 Y CB -0.460 38.142 38.460 0.238 0.000 0.984 73 Y HN -0.043 nan 8.280 nan 0.000 0.533 74 E N 0.822 120.499 120.200 -0.871 0.000 2.160 74 E HA -0.162 4.187 4.350 -0.001 0.000 0.195 74 E C 2.031 178.475 176.600 -0.260 0.000 0.991 74 E CA 2.194 58.194 56.400 -0.666 0.000 0.810 74 E CB -0.435 28.939 29.700 -0.544 0.000 0.742 74 E HN 0.718 nan 8.360 nan 0.000 0.466 75 T N -2.440 112.021 114.554 -0.155 0.000 3.107 75 T HA 0.094 4.443 4.350 -0.001 0.000 0.249 75 T C 0.633 175.321 174.700 -0.020 0.000 1.096 75 T CA -0.218 61.840 62.100 -0.070 0.000 1.012 75 T CB 0.155 68.994 68.868 -0.048 0.000 0.977 75 T HN -0.054 nan 8.240 nan 0.000 0.527 76 Q N 2.044 121.847 119.800 0.004 0.000 2.235 76 Q HA 0.527 4.867 4.340 -0.001 0.000 0.256 76 Q C 0.018 176.059 176.000 0.069 0.000 0.951 76 Q CA -0.753 55.085 55.803 0.058 0.000 0.890 76 Q CB 1.825 30.632 28.738 0.114 0.000 1.279 76 Q HN 0.533 nan 8.270 nan 0.000 0.444 77 S N 0.792 116.539 115.700 0.078 0.000 2.624 77 S HA 0.094 4.563 4.470 -0.001 0.000 0.263 77 S C 0.849 175.527 174.600 0.130 0.000 1.287 77 S CA -0.612 57.637 58.200 0.083 0.000 0.990 77 S CB 0.798 64.039 63.200 0.068 0.000 0.950 77 S HN 0.598 nan 8.310 nan 0.000 0.561 78 E N 1.289 121.571 120.200 0.136 0.000 2.110 78 E HA -0.097 4.252 4.350 -0.001 0.000 0.193 78 E C 2.114 178.832 176.600 0.196 0.000 0.988 78 E CA 1.402 57.923 56.400 0.202 0.000 0.804 78 E CB -0.998 28.808 29.700 0.177 0.000 0.745 78 E HN 0.882 nan 8.360 nan 0.000 0.458 79 G N 1.964 110.842 108.800 0.130 0.000 2.402 79 G HA2 -0.246 3.713 3.960 -0.001 0.000 0.216 79 G HA3 -0.246 3.713 3.960 -0.001 0.000 0.216 79 G C 1.223 176.195 174.900 0.119 0.000 1.162 79 G CA 0.804 45.966 45.100 0.104 0.000 0.777 79 G HN 0.124 nan 8.290 nan 0.000 0.539 80 D N 0.657 121.132 120.400 0.126 0.000 2.116 80 D HA -0.099 4.540 4.640 -0.001 0.000 0.193 80 D C 2.636 179.056 176.300 0.199 0.000 0.998 80 D CA 0.644 54.725 54.000 0.136 0.000 0.836 80 D CB -0.273 40.601 40.800 0.124 0.000 0.951 80 D HN 0.301 nan 8.370 nan 0.000 0.449 81 L N 0.080 121.458 121.223 0.258 0.000 2.056 81 L HA -0.130 4.209 4.340 -0.001 0.000 0.207 81 L C 2.482 179.551 176.870 0.331 0.000 1.078 81 L CA 0.365 55.422 54.840 0.361 0.000 0.749 81 L CB -0.400 41.883 42.059 0.372 0.000 0.901 81 L HN 0.073 nan 8.230 nan 0.000 0.433 82 L N 0.156 121.523 121.223 0.241 0.000 2.012 82 L HA -0.237 4.102 4.340 -0.001 0.000 0.210 82 L C 2.385 179.312 176.870 0.095 0.000 1.073 82 L CA 1.708 56.601 54.840 0.089 0.000 0.748 82 L CB -0.594 41.477 42.059 0.019 0.000 0.891 82 L HN 0.126 nan 8.230 nan 0.000 0.431 83 L N -0.183 121.107 121.223 0.111 0.000 2.012 83 L HA -0.212 4.127 4.340 -0.001 0.000 0.210 83 L C 2.690 179.632 176.870 0.121 0.000 1.073 83 L CA 1.820 56.717 54.840 0.093 0.000 0.748 83 L CB -0.680 41.428 42.059 0.081 0.000 0.891 83 L HN 0.275 nan 8.230 nan 0.000 0.431 84 R N -1.551 119.062 120.500 0.188 0.000 2.081 84 R HA -0.134 4.205 4.340 -0.001 0.000 0.235 84 R C 2.170 178.626 176.300 0.260 0.000 1.131 84 R CA 1.678 57.921 56.100 0.238 0.000 0.960 84 R CB -0.363 30.153 30.300 0.360 0.000 0.856 84 R HN 0.351 nan 8.270 nan 0.000 0.436 85 M N 0.068 119.815 119.600 0.245 0.000 2.132 85 M HA -0.117 4.362 4.480 -0.001 0.000 0.263 85 M C 2.352 178.706 176.300 0.090 0.000 1.065 85 M CA 1.358 56.751 55.300 0.155 0.000 1.122 85 M CB -0.609 32.040 32.600 0.082 0.000 1.365 85 M HN -0.002 nan 8.290 nan 0.000 0.411 86 V N 0.386 120.338 119.914 0.064 0.000 2.287 86 V HA -0.270 3.849 4.120 -0.001 0.000 0.248 86 V C 2.626 178.747 176.094 0.044 0.000 1.053 86 V CA 1.576 63.899 62.300 0.038 0.000 1.027 86 V CB -0.669 31.169 31.823 0.025 0.000 0.646 86 V HN 0.379 nan 8.190 nan 0.000 0.447 87 R N -0.375 120.161 120.500 0.059 0.000 2.092 87 R HA -0.012 4.327 4.340 -0.001 0.000 0.231 87 R C 2.153 178.482 176.300 0.049 0.000 1.119 87 R CA 1.377 57.506 56.100 0.049 0.000 0.970 87 R CB -0.849 29.482 30.300 0.052 0.000 0.864 87 R HN 0.477 nan 8.270 nan 0.000 0.440 88 I N 0.818 121.433 120.570 0.075 0.000 2.127 88 I HA -0.302 3.867 4.170 -0.001 0.000 0.241 88 I C 2.484 178.631 176.117 0.050 0.000 1.075 88 I CA 1.611 62.956 61.300 0.075 0.000 1.334 88 I CB -0.287 37.788 38.000 0.125 0.000 1.040 88 I HN 0.111 nan 8.210 nan 0.000 0.405 89 E N 1.073 121.302 120.200 0.048 0.000 2.110 89 E HA -0.222 4.127 4.350 -0.001 0.000 0.193 89 E C 2.170 178.780 176.600 0.017 0.000 0.988 89 E CA 1.616 58.035 56.400 0.032 0.000 0.804 89 E CB -0.201 29.515 29.700 0.026 0.000 0.745 89 E HN 0.361 nan 8.360 nan 0.000 0.458 90 M N -0.400 119.209 119.600 0.015 0.000 2.117 90 M HA -0.125 4.354 4.480 -0.001 0.000 0.262 90 M C 2.163 178.458 176.300 -0.007 0.000 1.065 90 M CA 1.148 56.449 55.300 0.002 0.000 1.114 90 M CB -0.338 32.264 32.600 0.003 0.000 1.361 90 M HN 0.238 nan 8.290 nan 0.000 0.408 91 L N 0.918 122.139 121.223 -0.003 0.000 2.012 91 L HA -0.165 4.174 4.340 -0.001 0.000 0.210 91 L C 2.080 178.927 176.870 -0.039 0.000 1.073 91 L CA 1.896 56.724 54.840 -0.020 0.000 0.748 91 L CB -0.658 41.392 42.059 -0.014 0.000 0.891 91 L HN 0.247 nan 8.230 nan 0.000 0.431 92 L N -0.918 120.290 121.223 -0.024 0.000 2.083 92 L HA -0.233 4.106 4.340 -0.001 0.000 0.209 92 L C 2.679 179.531 176.870 -0.031 0.000 1.083 92 L CA 1.478 56.299 54.840 -0.030 0.000 0.752 92 L CB -0.714 41.350 42.059 0.008 0.000 0.899 92 L HN 0.427 nan 8.230 nan 0.000 0.433 93 Q N -0.274 119.515 119.800 -0.019 0.000 2.119 93 Q HA -0.179 4.160 4.340 -0.001 0.000 0.201 93 Q C 2.370 178.352 176.000 -0.030 0.000 0.972 93 Q CA 1.181 56.970 55.803 -0.023 0.000 0.847 93 Q CB -0.059 28.669 28.738 -0.017 0.000 0.903 93 Q HN 0.424 nan 8.270 nan 0.000 0.433 94 R N -0.169 120.312 120.500 -0.032 0.000 2.096 94 R HA -0.118 4.221 4.340 -0.001 0.000 0.235 94 R C 2.253 178.546 176.300 -0.011 0.000 1.127 94 R CA 1.219 57.301 56.100 -0.030 0.000 0.968 94 R CB -0.163 30.115 30.300 -0.037 0.000 0.861 94 R HN 0.078 nan 8.270 nan 0.000 0.440 95 V N 0.324 120.216 119.914 -0.037 0.000 2.323 95 V HA -0.149 3.970 4.120 -0.001 0.000 0.244 95 V C 2.301 178.376 176.094 -0.031 0.000 1.041 95 V CA 1.831 64.104 62.300 -0.044 0.000 1.025 95 V CB -0.574 31.134 31.823 -0.191 0.000 0.656 95 V HN 0.404 nan 8.190 nan 0.000 0.451 96 A N 0.543 123.335 122.820 -0.047 0.000 1.933 96 A HA -0.077 4.242 4.320 -0.001 0.000 0.218 96 A C 2.179 179.741 177.584 -0.036 0.000 1.175 96 A CA 1.891 53.899 52.037 -0.048 0.000 0.628 96 A CB -0.916 18.056 19.000 -0.047 0.000 0.814 96 A HN 0.570 nan 8.150 nan 0.000 0.444 97 G N -0.892 107.898 108.800 -0.017 0.000 3.141 97 G HA2 0.277 4.236 3.960 -0.001 0.000 0.218 97 G HA3 0.277 4.236 3.960 -0.001 0.000 0.218 97 G C 0.580 175.518 174.900 0.063 0.000 1.170 97 G CA 0.626 45.730 45.100 0.006 0.000 0.769 97 G HN 0.435 nan 8.290 nan 0.000 0.546 98 S N 1.056 116.805 115.700 0.080 0.000 2.563 98 S HA 0.157 4.626 4.470 -0.001 0.000 0.294 98 S C -0.728 173.996 174.600 0.206 0.000 1.279 98 S CA -0.824 57.460 58.200 0.139 0.000 1.069 98 S CB 1.335 64.614 63.200 0.132 0.000 0.828 98 S HN 0.050 nan 8.310 nan 0.000 0.497 99 P HA 0.025 nan 4.420 nan 0.000 0.223 99 P C -0.003 177.264 177.300 -0.055 0.000 1.151 99 P CA 0.471 63.577 63.100 0.010 0.000 0.787 99 P CB 0.030 31.666 31.700 -0.106 0.000 0.788 100 S N 0.245 115.964 115.700 0.031 0.000 2.585 100 S HA 0.185 4.654 4.470 -0.001 0.000 0.273 100 S C 0.202 174.928 174.600 0.210 0.000 1.339 100 S CA -0.516 57.704 58.200 0.032 0.000 1.028 100 S CB 0.038 63.241 63.200 0.006 0.000 0.906 100 S HN -0.046 nan 8.310 nan 0.000 0.528 101 L N 2.966 124.282 121.223 0.156 0.000 2.439 101 L HA 0.374 4.713 4.340 -0.001 0.000 0.269 101 L C 0.412 177.285 176.870 0.005 0.000 1.179 101 L CA 0.621 55.511 54.840 0.084 0.000 0.828 101 L CB 0.356 42.360 42.059 -0.092 0.000 1.106 101 L HN 0.832 nan 8.230 nan 0.000 0.467 102 T N 3.315 117.862 114.554 -0.012 0.000 2.861 102 T HA 0.646 4.995 4.350 -0.001 0.000 0.287 102 T C -0.898 173.831 174.700 0.048 0.000 1.003 102 T CA -0.748 61.402 62.100 0.083 0.000 0.977 102 T CB 1.439 70.398 68.868 0.152 0.000 0.996 102 T HN 0.628 nan 8.240 nan 0.000 0.448 103 L N 2.254 123.552 121.223 0.125 0.000 2.410 103 L HA 0.907 5.246 4.340 -0.001 0.000 0.270 103 L C -0.898 176.097 176.870 0.210 0.000 0.983 103 L CA -0.721 54.201 54.840 0.136 0.000 0.822 103 L CB 1.571 43.670 42.059 0.068 0.000 1.285 103 L HN 1.126 nan 8.230 nan 0.000 0.409 104 A N 5.577 128.443 122.820 0.077 0.000 2.365 104 A HA 0.861 5.180 4.320 -0.001 0.000 0.318 104 A C -1.529 176.105 177.584 0.085 0.000 1.091 104 A CA -0.509 51.586 52.037 0.097 0.000 0.763 104 A CB 1.197 20.077 19.000 -0.199 0.000 1.248 104 A HN 0.700 nan 8.150 nan 0.000 0.442 105 L N 2.097 123.373 121.223 0.088 0.000 2.377 105 L HA 0.652 4.992 4.340 -0.001 0.000 0.270 105 L C 0.266 177.117 176.870 -0.032 0.000 0.991 105 L CA -0.354 54.292 54.840 -0.324 0.000 0.851 105 L CB 1.660 43.044 42.059 -1.125 0.000 1.218 105 L HN 0.788 nan 8.230 nan 0.000 0.420 106 A N 2.853 125.734 122.820 0.103 0.000 2.312 106 A HA 0.866 5.185 4.320 -0.001 0.000 0.326 106 A C -0.784 177.079 177.584 0.464 0.000 1.172 106 A CA -0.378 51.722 52.037 0.105 0.000 0.821 106 A CB 0.671 19.313 19.000 -0.596 0.000 1.166 106 A HN 0.811 nan 8.150 nan 0.000 0.493 107 H N -0.243 118.987 119.070 0.266 0.000 2.960 107 H HA 0.753 5.308 4.556 -0.001 0.000 0.338 107 H C 0.349 175.680 175.328 0.005 0.000 1.261 107 H CA -0.431 55.716 56.048 0.166 0.000 1.136 107 H CB 0.507 30.416 29.762 0.246 0.000 1.875 107 H HN 2.008 nan 8.280 nan 0.000 0.550 108 G N 0.881 109.630 108.800 -0.085 0.000 2.601 108 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.261 108 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.261 108 G C -0.702 174.027 174.900 -0.284 0.000 1.289 108 G CA -0.046 44.951 45.100 -0.172 0.000 0.920 108 G HN 0.858 nan 8.290 nan 0.000 0.571 109 R N 1.156 121.513 120.500 -0.239 0.000 2.229 109 R HA 0.454 4.793 4.340 -0.001 0.000 0.328 109 R C -0.390 175.658 176.300 -0.421 0.000 1.009 109 R CA -0.651 55.233 56.100 -0.360 0.000 0.864 109 R CB 0.834 31.033 30.300 -0.168 0.000 1.085 109 R HN 0.525 nan 8.270 nan 0.000 0.453 110 N N 3.021 121.300 118.700 -0.702 0.000 2.269 110 N HA 0.455 5.194 4.740 -0.001 0.000 0.304 110 N C -1.232 173.907 175.510 -0.619 0.000 1.072 110 N CA -0.367 52.420 53.050 -0.438 0.000 0.802 110 N CB 1.940 40.280 38.487 -0.245 0.000 1.348 110 N HN 0.240 nan 8.380 nan 0.000 0.484 111 F N -0.151 119.849 119.950 0.083 0.000 2.578 111 F HA 0.507 5.033 4.527 -0.001 0.000 0.311 111 F C 1.223 177.113 175.800 0.150 0.000 1.094 111 F CA -0.158 57.908 58.000 0.109 0.000 0.923 111 F CB 1.739 40.821 39.000 0.138 0.000 1.230 111 F HN 0.672 nan 8.300 nan 0.000 0.450 112 G N 1.775 110.766 108.800 0.317 0.000 2.660 112 G HA2 -0.325 3.634 3.960 -0.001 0.000 0.321 112 G HA3 -0.325 3.634 3.960 -0.001 0.000 0.321 112 G C 1.319 176.343 174.900 0.207 0.000 1.246 112 G CA 0.977 46.223 45.100 0.243 0.000 1.000 112 G HN 1.340 nan 8.290 nan 0.000 0.550 113 A N -0.074 122.877 122.820 0.219 0.000 2.024 113 A HA 0.178 4.497 4.320 -0.001 0.000 0.220 113 A C 2.943 180.661 177.584 0.223 0.000 1.164 113 A CA 2.747 54.901 52.037 0.195 0.000 0.643 113 A CB -1.188 17.928 19.000 0.194 0.000 0.806 113 A HN 2.127 nan 8.150 nan 0.000 0.451 114 G N -0.451 108.505 108.800 0.260 0.000 2.421 114 G HA2 -0.140 3.819 3.960 -0.001 0.000 0.216 114 G HA3 -0.140 3.819 3.960 -0.001 0.000 0.216 114 G C 1.494 176.671 174.900 0.462 0.000 1.171 114 G CA 1.293 46.600 45.100 0.346 0.000 0.775 114 G HN 0.355 nan 8.290 nan 0.000 0.543 115 V N 1.509 121.630 119.914 0.345 0.000 2.407 115 V HA -0.154 3.965 4.120 -0.001 0.000 0.248 115 V C 2.473 178.801 176.094 0.390 0.000 1.055 115 V CA 2.052 64.573 62.300 0.368 0.000 1.049 115 V CB -0.398 31.562 31.823 0.229 0.000 0.662 115 V HN 0.310 nan 8.190 nan 0.000 0.455 116 D N -0.047 120.515 120.400 0.271 0.000 2.144 116 D HA -0.126 4.513 4.640 -0.001 0.000 0.200 116 D C 2.033 178.452 176.300 0.198 0.000 0.978 116 D CA 1.013 55.144 54.000 0.219 0.000 0.833 116 D CB -0.086 40.801 40.800 0.145 0.000 0.961 116 D HN 0.363 nan 8.370 nan 0.000 0.470 117 L N 0.343 121.707 121.223 0.234 0.000 2.017 117 L HA -0.109 4.230 4.340 -0.001 0.000 0.208 117 L C 2.100 179.063 176.870 0.154 0.000 1.073 117 L CA 1.351 56.291 54.840 0.166 0.000 0.745 117 L CB -0.944 41.261 42.059 0.242 0.000 0.894 117 L HN -0.092 nan 8.230 nan 0.000 0.432 118 F N 0.486 120.482 119.950 0.076 0.000 2.126 118 F HA -0.214 4.312 4.527 -0.001 0.000 0.299 118 F C 2.307 177.998 175.800 -0.180 0.000 1.096 118 F CA 1.755 59.613 58.000 -0.237 0.000 1.255 118 F CB -0.595 38.171 39.000 -0.389 0.000 0.997 118 F HN 0.163 nan 8.300 nan 0.000 0.479 119 A N 0.168 123.033 122.820 0.074 0.000 1.972 119 A HA -0.033 4.286 4.320 -0.001 0.000 0.219 119 A C 2.320 179.860 177.584 -0.073 0.000 1.169 119 A CA 1.503 53.564 52.037 0.040 0.000 0.635 119 A CB -1.477 17.790 19.000 0.446 0.000 0.810 119 A HN 0.485 nan 8.150 nan 0.000 0.446 120 A N -1.335 121.449 122.820 -0.061 0.000 2.121 120 A HA 0.074 4.393 4.320 -0.001 0.000 0.218 120 A C 1.146 178.646 177.584 -0.141 0.000 1.154 120 A CA 0.780 52.767 52.037 -0.084 0.000 0.679 120 A CB -0.900 18.047 19.000 -0.087 0.000 0.795 120 A HN 0.515 nan 8.150 nan 0.000 0.458 121 C N 0.351 119.521 119.300 -0.216 0.000 2.539 121 C HA 0.327 4.787 4.460 -0.001 0.000 0.392 121 C C 1.735 176.613 174.990 -0.186 0.000 1.269 121 C CA -0.757 58.153 59.018 -0.179 0.000 2.250 121 C CB 0.925 28.553 27.740 -0.187 0.000 2.584 121 C HN 0.482 nan 8.230 nan 0.000 0.589 122 K N 0.957 121.311 120.400 -0.076 0.000 2.044 122 K HA -0.014 4.305 4.320 -0.001 0.000 0.204 122 K C -0.006 176.638 176.600 0.073 0.000 1.049 122 K CA 1.077 57.350 56.287 -0.023 0.000 0.945 122 K CB -0.091 32.416 32.500 0.012 0.000 0.724 122 K HN 0.666 nan 8.250 nan 0.000 0.440 123 W N 2.424 123.615 121.300 -0.182 0.000 2.331 123 W HA 0.304 4.963 4.660 -0.002 0.000 0.306 123 W C -0.013 176.319 176.519 -0.311 0.000 1.162 123 W CA -0.522 56.715 57.345 -0.179 0.000 1.232 123 W CB 0.527 30.006 29.460 0.033 0.000 1.235 123 W HN -0.134 nan 8.180 nan 0.000 0.479 124 R N 3.428 123.704 120.500 -0.373 0.000 2.451 124 R HA 0.465 4.804 4.340 -0.001 0.000 0.307 124 R C -1.485 174.556 176.300 -0.431 0.000 0.965 124 R CA -0.822 54.915 56.100 -0.604 0.000 0.865 124 R CB 1.540 31.244 30.300 -0.993 0.000 1.174 124 R HN 0.388 nan 8.270 nan 0.000 0.455 125 Y N 1.178 121.505 120.300 0.045 0.000 2.512 125 Y HA 0.543 5.092 4.550 -0.001 0.000 0.348 125 Y C 0.167 176.245 175.900 0.296 0.000 0.990 125 Y CA -0.724 57.464 58.100 0.146 0.000 1.033 125 Y CB 1.978 40.457 38.460 0.032 0.000 1.259 125 Y HN 0.656 nan 8.280 nan 0.000 0.461 126 C N -1.140 118.459 119.300 0.499 0.000 3.080 126 C HA 0.856 5.315 4.460 -0.001 0.000 0.307 126 C C 0.163 175.460 174.990 0.512 0.000 1.311 126 C CA -0.893 58.411 59.018 0.477 0.000 1.533 126 C CB 0.966 28.949 27.740 0.405 0.000 1.970 126 C HN 0.982 nan 8.230 nan 0.000 0.467 127 T N -1.205 113.640 114.554 0.485 0.000 2.898 127 T HA 0.370 4.720 4.350 -0.001 0.000 0.301 127 T C -1.781 173.038 174.700 0.197 0.000 1.049 127 T CA -0.595 61.685 62.100 0.300 0.000 1.095 127 T CB 0.325 69.303 68.868 0.184 0.000 0.976 127 T HN 0.633 nan 8.240 nan 0.000 0.539 128 P HA -0.040 nan 4.420 nan 0.000 0.221 128 P C 1.003 178.351 177.300 0.080 0.000 1.145 128 P CA 0.863 64.032 63.100 0.116 0.000 0.795 128 P CB 0.131 31.883 31.700 0.086 0.000 0.775 129 E N -1.384 118.849 120.200 0.054 0.000 2.501 129 E HA 0.239 4.588 4.350 -0.001 0.000 0.201 129 E C 0.659 177.236 176.600 -0.039 0.000 1.016 129 E CA -0.256 56.153 56.400 0.015 0.000 0.920 129 E CB 0.154 29.861 29.700 0.011 0.000 1.023 129 E HN 0.105 nan 8.360 nan 0.000 0.474 130 A N 0.865 123.652 122.820 -0.054 0.000 2.445 130 A HA 0.517 4.836 4.320 -0.001 0.000 0.242 130 A C 0.687 178.005 177.584 -0.442 0.000 1.075 130 A CA 0.566 52.451 52.037 -0.252 0.000 0.777 130 A CB 0.516 19.354 19.000 -0.271 0.000 1.013 130 A HN 0.136 nan 8.150 nan 0.000 0.493 131 G N -0.476 107.895 108.800 -0.714 0.000 2.574 131 G HA2 0.680 4.639 3.960 -0.001 0.000 0.299 131 G HA3 0.680 4.639 3.960 -0.001 0.000 0.299 131 G C -1.264 172.912 174.900 -1.207 0.000 1.298 131 G CA -0.536 44.115 45.100 -0.747 0.000 0.952 131 G HN 0.475 nan 8.290 nan 0.000 0.477 132 F N -0.247 119.285 119.950 -0.696 0.000 2.569 132 F HA 0.736 5.263 4.527 -0.001 0.000 0.312 132 F C 0.218 175.520 175.800 -0.830 0.000 1.109 132 F CA -0.895 56.573 58.000 -0.886 0.000 0.919 132 F CB 2.946 41.160 39.000 -1.309 0.000 1.211 132 F HN 0.392 nan 8.300 nan 0.000 0.446 133 R N 3.080 123.356 120.500 -0.373 0.000 2.535 133 R HA 0.597 4.936 4.340 -0.001 0.000 0.274 133 R C -1.851 174.471 176.300 0.036 0.000 1.090 133 R CA -0.617 55.418 56.100 -0.108 0.000 0.930 133 R CB 1.732 32.053 30.300 0.035 0.000 1.223 133 R HN 0.864 nan 8.270 nan 0.000 0.441 134 M N 6.456 126.069 119.600 0.022 0.000 2.158 134 M HA 0.297 4.777 4.480 -0.001 0.000 0.326 134 M C -1.774 174.518 176.300 -0.014 0.000 1.014 134 M CA -1.552 53.743 55.300 -0.009 0.000 0.961 134 M CB 1.879 34.382 32.600 -0.161 0.000 1.327 134 M HN 0.343 nan 8.290 nan 0.000 0.393 135 P HA 0.171 nan 4.420 nan 0.000 0.261 135 P C 1.200 178.308 177.300 -0.320 0.000 1.268 135 P CA 0.273 63.336 63.100 -0.062 0.000 0.833 135 P CB 0.287 32.028 31.700 0.067 0.000 1.231 136 G N 1.303 109.884 108.800 -0.365 0.000 2.475 136 G HA2 -0.235 3.725 3.960 -0.001 0.000 0.220 136 G HA3 -0.235 3.725 3.960 -0.001 0.000 0.220 136 G C 1.445 175.803 174.900 -0.904 0.000 1.125 136 G CA 0.436 45.027 45.100 -0.847 0.000 0.755 136 G HN 0.250 nan 8.290 nan 0.000 0.565 137 L N -0.010 120.942 121.223 -0.452 0.000 2.187 137 L HA -0.065 4.274 4.340 -0.001 0.000 0.213 137 L C 2.768 179.481 176.870 -0.262 0.000 1.100 137 L CA 0.788 55.445 54.840 -0.306 0.000 0.765 137 L CB -0.215 41.743 42.059 -0.168 0.000 0.904 137 L HN 0.061 nan 8.230 nan 0.000 0.437 138 K N 0.560 120.796 120.400 -0.273 0.000 2.211 138 K HA -0.149 4.170 4.320 -0.001 0.000 0.204 138 K C 1.350 177.953 176.600 0.004 0.000 1.047 138 K CA 1.350 57.577 56.287 -0.100 0.000 0.935 138 K CB -0.261 32.226 32.500 -0.021 0.000 0.728 138 K HN 0.492 nan 8.250 nan 0.000 0.452 139 F N -2.243 117.616 119.950 -0.151 0.000 2.708 139 F HA 0.479 5.005 4.527 -0.001 0.000 0.300 139 F C 0.855 176.681 175.800 0.043 0.000 1.118 139 F CA -0.229 57.741 58.000 -0.050 0.000 1.307 139 F CB 0.109 39.050 39.000 -0.097 0.000 0.986 139 F HN 0.028 nan 8.300 nan 0.000 0.522 140 G N 1.211 109.948 108.800 -0.106 0.000 2.159 140 G HA2 -0.321 3.638 3.960 -0.001 0.000 0.256 140 G HA3 -0.321 3.638 3.960 -0.001 0.000 0.256 140 G C -0.269 174.550 174.900 -0.134 0.000 0.977 140 G CA 0.144 45.205 45.100 -0.066 0.000 0.652 140 G HN 0.523 nan 8.290 nan 0.000 0.531 141 L N 1.253 122.281 121.223 -0.325 0.000 2.367 141 L HA 0.627 4.967 4.340 -0.001 0.000 0.275 141 L C 0.364 177.099 176.870 -0.225 0.000 1.129 141 L CA -0.354 54.323 54.840 -0.271 0.000 0.839 141 L CB 1.611 43.428 42.059 -0.402 0.000 1.133 141 L HN 0.091 nan 8.230 nan 0.000 0.453 142 V N 7.116 126.944 119.914 -0.144 0.000 2.239 142 V HA 0.371 4.490 4.120 -0.001 0.000 0.267 142 V C -0.534 175.518 176.094 -0.070 0.000 1.056 142 V CA -0.428 61.809 62.300 -0.104 0.000 0.830 142 V CB 0.762 32.535 31.823 -0.083 0.000 1.090 142 V HN 0.597 nan 8.190 nan 0.000 0.459 143 L N 3.623 124.809 121.223 -0.062 0.000 2.406 143 L HA 0.879 5.218 4.340 -0.001 0.000 0.272 143 L C 0.750 177.624 176.870 0.008 0.000 0.980 143 L CA 1.006 55.835 54.840 -0.018 0.000 0.831 143 L CB 1.718 43.774 42.059 -0.005 0.000 1.253 143 L HN 0.651 nan 8.230 nan 0.000 0.406 144 G N 2.327 111.152 108.800 0.042 0.000 2.168 144 G HA2 -0.374 3.585 3.960 -0.001 0.000 0.263 144 G HA3 -0.374 3.585 3.960 -0.001 0.000 0.263 144 G C 0.752 175.716 174.900 0.106 0.000 0.977 144 G CA 0.854 46.003 45.100 0.082 0.000 0.659 144 G HN 0.715 nan 8.290 nan 0.000 0.533 145 T N 0.142 114.732 114.554 0.061 0.000 2.622 145 T HA -0.090 4.259 4.350 -0.001 0.000 0.266 145 T C 2.406 177.155 174.700 0.081 0.000 1.047 145 T CA 1.609 63.748 62.100 0.065 0.000 1.159 145 T CB -0.174 68.696 68.868 0.003 0.000 0.863 145 T HN 0.531 nan 8.240 nan 0.000 0.422 146 R N 0.569 121.079 120.500 0.015 0.000 2.092 146 R HA 0.079 4.418 4.340 -0.001 0.000 0.231 146 R C 2.812 179.150 176.300 0.064 0.000 1.119 146 R CA 0.935 56.987 56.100 -0.080 0.000 0.970 146 R CB -0.170 29.912 30.300 -0.364 0.000 0.864 146 R HN 0.354 nan 8.270 nan 0.000 0.440 147 R N -0.299 120.321 120.500 0.200 0.000 2.081 147 R HA -0.141 4.198 4.340 -0.001 0.000 0.235 147 R C 2.110 178.529 176.300 0.198 0.000 1.131 147 R CA 1.394 57.626 56.100 0.219 0.000 0.960 147 R CB -0.397 30.016 30.300 0.188 0.000 0.856 147 R HN 0.150 nan 8.270 nan 0.000 0.436 148 F N 2.040 122.026 119.950 0.061 0.000 2.102 148 F HA -0.191 4.335 4.527 -0.001 0.000 0.298 148 F C 2.588 178.384 175.800 -0.006 0.000 1.105 148 F CA 1.495 59.518 58.000 0.038 0.000 1.239 148 F CB -0.273 38.719 39.000 -0.013 0.000 0.991 148 F HN -0.157 nan 8.300 nan 0.000 0.474 149 R N 0.377 120.833 120.500 -0.074 0.000 2.096 149 R HA -0.200 4.139 4.340 -0.001 0.000 0.240 149 R C 1.798 178.004 176.300 -0.157 0.000 1.139 149 R CA 2.242 58.243 56.100 -0.164 0.000 0.952 149 R CB -0.727 29.521 30.300 -0.086 0.000 0.854 149 R HN 0.229 nan 8.270 nan 0.000 0.436 150 D N 0.306 120.667 120.400 -0.065 0.000 2.178 150 D HA -0.136 4.503 4.640 -0.001 0.000 0.201 150 D C 1.895 178.148 176.300 -0.079 0.000 0.980 150 D CA 1.228 55.208 54.000 -0.032 0.000 0.842 150 D CB -0.081 40.757 40.800 0.063 0.000 0.948 150 D HN 0.376 nan 8.370 nan 0.000 0.472 151 I N 0.162 120.665 120.570 -0.112 0.000 2.206 151 I HA -0.165 4.004 4.170 -0.001 0.000 0.239 151 I C 2.290 178.286 176.117 -0.202 0.000 1.078 151 I CA 0.806 62.033 61.300 -0.122 0.000 1.367 151 I CB -0.059 37.925 38.000 -0.026 0.000 1.078 151 I HN -0.050 nan 8.210 nan 0.000 0.413 152 V N -1.583 118.103 119.914 -0.381 0.000 3.590 152 V HA 0.529 4.648 4.120 -0.001 0.000 0.265 152 V C 0.827 176.743 176.094 -0.296 0.000 1.239 152 V CA 0.182 62.243 62.300 -0.399 0.000 1.117 152 V CB -0.824 30.590 31.823 -0.683 0.000 0.818 152 V HN 0.524 nan 8.190 nan 0.000 0.451 153 G N -0.463 108.185 108.800 -0.254 0.000 2.692 153 G HA2 0.214 4.173 3.960 -0.001 0.000 0.686 153 G HA3 0.214 4.173 3.960 -0.001 0.000 0.686 153 G C 0.552 175.349 174.900 -0.172 0.000 1.243 153 G CA -0.334 44.661 45.100 -0.175 0.000 0.782 153 G HN 1.304 nan 8.290 nan 0.000 0.625 154 A N 0.148 122.896 122.820 -0.120 0.000 1.940 154 A HA -0.050 4.269 4.320 -0.001 0.000 0.219 154 A C 2.092 179.625 177.584 -0.086 0.000 1.176 154 A CA 2.506 54.486 52.037 -0.096 0.000 0.631 154 A CB -0.440 18.516 19.000 -0.073 0.000 0.814 154 A HN 1.003 nan 8.150 nan 0.000 0.446 155 D N -1.209 119.140 120.400 -0.085 0.000 2.092 155 D HA -0.215 4.424 4.640 -0.001 0.000 0.193 155 D C 2.063 178.313 176.300 -0.083 0.000 0.994 155 D CA 1.874 55.831 54.000 -0.073 0.000 0.828 155 D CB -0.009 40.751 40.800 -0.067 0.000 0.963 155 D HN 0.437 nan 8.370 nan 0.000 0.450 156 Q N 0.433 120.160 119.800 -0.122 0.000 2.167 156 Q HA -0.013 4.326 4.340 -0.001 0.000 0.202 156 Q C 1.813 177.738 176.000 -0.125 0.000 0.970 156 Q CA 1.665 57.381 55.803 -0.145 0.000 0.855 156 Q CB -0.406 28.204 28.738 -0.213 0.000 0.911 156 Q HN 0.301 nan 8.270 nan 0.000 0.438 157 A N -0.009 122.724 122.820 -0.145 0.000 1.898 157 A HA -0.127 4.192 4.320 -0.001 0.000 0.216 157 A C 1.963 179.577 177.584 0.050 0.000 1.181 157 A CA 1.365 53.398 52.037 -0.007 0.000 0.620 157 A CB -0.831 18.131 19.000 -0.063 0.000 0.819 157 A HN 0.460 nan 8.150 nan 0.000 0.442 158 L N 0.277 121.494 121.223 -0.009 0.000 2.042 158 L HA -0.148 4.191 4.340 -0.001 0.000 0.210 158 L C 2.498 179.367 176.870 -0.002 0.000 1.076 158 L CA 2.716 57.551 54.840 -0.007 0.000 0.749 158 L CB -0.654 41.391 42.059 -0.023 0.000 0.893 158 L HN 0.312 nan 8.230 nan 0.000 0.432 159 S N -0.339 115.354 115.700 -0.011 0.000 2.355 159 S HA -0.112 4.358 4.470 -0.001 0.000 0.222 159 S C 1.977 176.581 174.600 0.006 0.000 1.031 159 S CA 1.824 60.019 58.200 -0.009 0.000 0.993 159 S CB -0.455 62.730 63.200 -0.025 0.000 0.859 159 S HN 0.480 nan 8.310 nan 0.000 0.453 160 I N 1.112 121.691 120.570 0.015 0.000 2.233 160 I HA -0.106 4.063 4.170 -0.001 0.000 0.243 160 I C 2.031 178.163 176.117 0.027 0.000 1.093 160 I CA 1.022 62.336 61.300 0.024 0.000 1.380 160 I CB -0.270 37.723 38.000 -0.011 0.000 1.067 160 I HN 0.201 nan 8.210 nan 0.000 0.413 161 L N 0.084 121.326 121.223 0.032 0.000 2.095 161 L HA -0.007 4.332 4.340 -0.001 0.000 0.204 161 L C 2.480 179.341 176.870 -0.015 0.000 1.080 161 L CA 1.252 56.085 54.840 -0.011 0.000 0.759 161 L CB -0.962 41.100 42.059 0.005 0.000 0.914 161 L HN 0.273 nan 8.230 nan 0.000 0.439 162 G N -1.545 107.253 108.800 -0.002 0.000 2.776 162 G HA2 -0.097 3.862 3.960 -0.001 0.000 0.209 162 G HA3 -0.097 3.862 3.960 -0.001 0.000 0.209 162 G C 1.295 176.195 174.900 0.001 0.000 1.145 162 G CA 0.631 45.727 45.100 -0.007 0.000 0.791 162 G HN 0.331 nan 8.290 nan 0.000 0.530 163 S N -0.971 114.736 115.700 0.012 0.000 2.787 163 S HA 0.478 4.948 4.470 -0.001 0.000 0.255 163 S C 1.268 175.892 174.600 0.041 0.000 1.051 163 S CA 0.428 58.644 58.200 0.026 0.000 1.124 163 S CB 0.775 63.993 63.200 0.030 0.000 1.104 163 S HN 1.214 nan 8.310 nan 0.000 0.623 164 A N 2.636 125.476 122.820 0.033 0.000 2.783 164 A HA -0.250 4.069 4.320 -0.001 0.000 0.292 164 A C 0.462 178.103 177.584 0.095 0.000 1.495 164 A CA 1.070 53.136 52.037 0.049 0.000 0.787 164 A CB -1.922 17.106 19.000 0.045 0.000 1.017 164 A HN 0.674 nan 8.150 nan 0.000 0.516 165 R N -0.542 120.019 120.500 0.102 0.000 2.490 165 R HA 0.708 5.047 4.340 -0.001 0.000 0.278 165 R C 0.343 176.750 176.300 0.178 0.000 1.069 165 R CA -0.049 56.129 56.100 0.129 0.000 1.080 165 R CB 0.793 31.161 30.300 0.114 0.000 1.030 165 R HN 1.153 nan 8.270 nan 0.000 0.491 166 A N 3.503 126.408 122.820 0.142 0.000 2.440 166 A HA 0.401 4.721 4.320 -0.001 0.000 0.251 166 A C -0.385 177.304 177.584 0.176 0.000 1.089 166 A CA -0.619 51.468 52.037 0.084 0.000 0.779 166 A CB -0.164 18.854 19.000 0.029 0.000 1.022 166 A HN 0.686 nan 8.150 nan 0.000 0.492 167 F N 1.112 121.093 119.950 0.053 0.000 2.546 167 F HA 0.685 5.212 4.527 -0.001 0.000 0.320 167 F C -0.143 175.749 175.800 0.154 0.000 1.076 167 F CA -1.495 56.560 58.000 0.093 0.000 0.928 167 F CB 1.241 40.291 39.000 0.083 0.000 1.189 167 F HN 0.580 nan 8.300 nan 0.000 0.465 168 D N 2.091 122.650 120.400 0.264 0.000 2.466 168 D HA 0.412 5.051 4.640 -0.001 0.000 0.262 168 D C 1.059 177.554 176.300 0.326 0.000 1.177 168 D CA -0.327 53.776 54.000 0.171 0.000 1.035 168 D CB 1.026 41.891 40.800 0.108 0.000 1.105 168 D HN 0.766 nan 8.370 nan 0.000 0.551 169 A N 0.167 123.135 122.820 0.247 0.000 1.940 169 A HA -0.219 4.100 4.320 -0.001 0.000 0.219 169 A C 1.704 179.452 177.584 0.274 0.000 1.176 169 A CA 1.801 54.030 52.037 0.319 0.000 0.631 169 A CB -0.750 18.380 19.000 0.216 0.000 0.814 169 A HN 0.658 nan 8.150 nan 0.000 0.446 170 D N -0.913 119.608 120.400 0.201 0.000 2.097 170 D HA -0.162 4.477 4.640 -0.001 0.000 0.195 170 D C 1.928 178.328 176.300 0.166 0.000 0.989 170 D CA 1.569 55.663 54.000 0.157 0.000 0.827 170 D CB -0.216 40.653 40.800 0.116 0.000 0.966 170 D HN 0.720 nan 8.370 nan 0.000 0.456 171 E N 0.772 121.095 120.200 0.205 0.000 2.072 171 E HA -0.142 4.207 4.350 -0.001 0.000 0.191 171 E C 2.108 178.837 176.600 0.215 0.000 0.985 171 E CA 0.855 57.368 56.400 0.188 0.000 0.801 171 E CB 0.045 29.877 29.700 0.220 0.000 0.750 171 E HN 0.125 nan 8.360 nan 0.000 0.452 172 A N 1.672 124.735 122.820 0.405 0.000 1.892 172 A HA -0.252 4.067 4.320 -0.001 0.000 0.218 172 A C 2.223 179.961 177.584 0.257 0.000 1.188 172 A CA 1.731 54.034 52.037 0.444 0.000 0.631 172 A CB -0.644 18.716 19.000 0.600 0.000 0.822 172 A HN 0.183 nan 8.150 nan 0.000 0.447 173 R N -0.688 119.931 120.500 0.199 0.000 2.075 173 R HA -0.118 4.221 4.340 -0.001 0.000 0.232 173 R C 2.486 178.821 176.300 0.059 0.000 1.126 173 R CA 1.531 57.695 56.100 0.107 0.000 0.963 173 R CB -0.322 30.039 30.300 0.102 0.000 0.858 173 R HN 0.602 nan 8.270 nan 0.000 0.435 174 R N 1.111 121.649 120.500 0.063 0.000 2.091 174 R HA -0.121 4.219 4.340 -0.001 0.000 0.238 174 R C 2.239 178.536 176.300 -0.006 0.000 1.136 174 R CA 1.959 58.074 56.100 0.025 0.000 0.959 174 R CB -0.333 29.984 30.300 0.029 0.000 0.856 174 R HN 0.445 nan 8.270 nan 0.000 0.437 175 I N -3.535 117.028 120.570 -0.011 0.000 3.684 175 I HA 0.317 4.486 4.170 -0.001 0.000 0.304 175 I C 0.842 176.924 176.117 -0.057 0.000 1.278 175 I CA 0.779 62.040 61.300 -0.065 0.000 1.272 175 I CB 0.484 38.401 38.000 -0.139 0.000 1.029 175 I HN 0.339 nan 8.210 nan 0.000 0.458 176 G N 1.292 110.083 108.800 -0.015 0.000 2.157 176 G HA2 -0.351 3.609 3.960 -0.001 0.000 0.239 176 G HA3 -0.351 3.609 3.960 -0.001 0.000 0.239 176 G C 0.478 175.375 174.900 -0.006 0.000 0.982 176 G CA 0.334 45.410 45.100 -0.040 0.000 0.650 176 G HN 0.462 nan 8.290 nan 0.000 0.527 177 F N 1.275 121.167 119.950 -0.097 0.000 2.259 177 F HA 0.325 4.851 4.527 -0.002 0.000 0.298 177 F C 1.496 177.271 175.800 -0.041 0.000 1.088 177 F CA 1.555 59.526 58.000 -0.049 0.000 1.358 177 F CB 0.219 39.247 39.000 0.047 0.000 1.040 177 F HN 0.512 nan 8.300 nan 0.000 0.505 178 V N -2.214 117.665 119.914 -0.059 0.000 2.715 178 V HA 0.464 4.583 4.120 -0.001 0.000 0.310 178 V C 0.952 176.906 176.094 -0.234 0.000 1.054 178 V CA -1.026 61.172 62.300 -0.170 0.000 0.928 178 V CB 1.736 33.586 31.823 0.046 0.000 1.007 178 V HN 0.073 nan 8.190 nan 0.000 0.437 179 R N 0.722 120.941 120.500 -0.470 0.000 2.081 179 R HA 0.106 4.445 4.340 -0.001 0.000 0.235 179 R C 0.350 176.482 176.300 -0.279 0.000 1.131 179 R CA 1.875 57.679 56.100 -0.493 0.000 0.960 179 R CB 0.072 29.833 30.300 -0.897 0.000 0.856 179 R HN 0.942 nan 8.270 nan 0.000 0.436 180 D N -2.942 117.325 120.400 -0.221 0.000 2.653 180 D HA 0.158 4.797 4.640 -0.001 0.000 0.258 180 D C -1.392 175.048 176.300 0.234 0.000 1.252 180 D CA -0.592 53.454 54.000 0.077 0.000 0.777 180 D CB 1.680 42.598 40.800 0.197 0.000 1.339 180 D HN -0.026 nan 8.370 nan 0.000 0.422 181 C N 1.213 120.655 119.300 0.237 0.000 2.388 181 C HA 0.928 5.387 4.460 -0.001 0.000 0.362 181 C C 0.303 175.475 174.990 0.303 0.000 1.266 181 C CA -0.314 58.873 59.018 0.281 0.000 2.028 181 C CB -0.086 27.780 27.740 0.210 0.000 2.440 181 C HN 0.517 nan 8.230 nan 0.000 0.547 182 A N 2.123 125.170 122.820 0.379 0.000 2.459 182 A HA 0.789 5.108 4.320 -0.001 0.000 0.296 182 A C -0.272 177.501 177.584 0.315 0.000 1.039 182 A CA -0.225 52.016 52.037 0.341 0.000 0.698 182 A CB 0.662 19.888 19.000 0.377 0.000 1.261 182 A HN 1.356 nan 8.150 nan 0.000 0.405 183 A N 1.131 124.002 122.820 0.085 0.000 2.406 183 A HA 0.383 4.702 4.320 -0.001 0.000 0.243 183 A C 0.944 178.233 177.584 -0.492 0.000 1.082 183 A CA 0.134 52.090 52.037 -0.133 0.000 0.786 183 A CB 0.001 18.940 19.000 -0.103 0.000 1.029 183 A HN 0.916 nan 8.150 nan 0.000 0.495 184 Q N 0.634 119.912 119.800 -0.870 0.000 2.297 184 Q HA -0.196 4.143 4.340 -0.001 0.000 0.208 184 Q C 2.132 177.772 176.000 -0.600 0.000 0.981 184 Q CA 1.399 56.376 55.803 -1.378 0.000 0.876 184 Q CB -0.294 27.774 28.738 -1.117 0.000 0.921 184 Q HN 0.874 nan 8.270 nan 0.000 0.446 185 A N 0.464 123.089 122.820 -0.324 0.000 2.014 185 A HA -0.168 4.151 4.320 -0.001 0.000 0.218 185 A C 1.776 179.335 177.584 -0.042 0.000 1.163 185 A CA 0.993 52.948 52.037 -0.137 0.000 0.652 185 A CB -0.032 18.908 19.000 -0.099 0.000 0.808 185 A HN 0.198 nan 8.150 nan 0.000 0.449 186 Q N -1.751 118.041 119.800 -0.014 0.000 2.451 186 Q HA -0.015 4.324 4.340 -0.001 0.000 0.206 186 Q C 1.325 177.455 176.000 0.217 0.000 0.947 186 Q CA 0.476 56.334 55.803 0.091 0.000 0.937 186 Q CB -0.098 28.700 28.738 0.101 0.000 1.025 186 Q HN 0.833 nan 8.270 nan 0.000 0.511 187 W N 0.587 121.874 121.300 -0.022 0.000 2.379 187 W HA -0.008 4.652 4.660 -0.001 0.000 0.307 187 W C -0.788 175.726 176.519 -0.008 0.000 1.200 187 W CA 0.426 57.761 57.345 -0.016 0.000 1.297 187 W CB -1.963 27.508 29.460 0.019 0.000 1.140 187 W HN 0.172 nan 8.180 nan 0.000 0.507 188 P HA -0.165 nan 4.420 nan 0.000 0.216 188 P C 1.631 178.981 177.300 0.084 0.000 1.150 188 P CA 3.085 66.259 63.100 0.124 0.000 0.837 188 P CB -0.288 31.464 31.700 0.086 0.000 0.786 189 A N -0.806 122.062 122.820 0.080 0.000 1.930 189 A HA -0.135 4.184 4.320 -0.001 0.000 0.217 189 A C 2.194 179.815 177.584 0.061 0.000 1.175 189 A CA 1.219 53.292 52.037 0.060 0.000 0.627 189 A CB -1.562 17.469 19.000 0.053 0.000 0.815 189 A HN 0.109 nan 8.150 nan 0.000 0.443 190 L N -0.580 120.670 121.223 0.045 0.000 2.046 190 L HA -0.200 4.139 4.340 -0.001 0.000 0.208 190 L C 2.476 179.390 176.870 0.074 0.000 1.077 190 L CA 1.375 56.225 54.840 0.018 0.000 0.747 190 L CB -0.577 41.358 42.059 -0.207 0.000 0.896 190 L HN 0.380 nan 8.230 nan 0.000 0.432 191 I N -0.161 120.431 120.570 0.036 0.000 2.163 191 I HA -0.325 3.844 4.170 -0.001 0.000 0.243 191 I C 2.163 178.270 176.117 -0.016 0.000 1.085 191 I CA 1.311 62.612 61.300 0.002 0.000 1.347 191 I CB -0.454 37.560 38.000 0.023 0.000 1.044 191 I HN 0.282 nan 8.210 nan 0.000 0.408 192 D N 1.078 121.488 120.400 0.017 0.000 2.097 192 D HA -0.165 4.474 4.640 -0.001 0.000 0.195 192 D C 2.279 178.589 176.300 0.017 0.000 0.989 192 D CA 1.690 55.698 54.000 0.013 0.000 0.827 192 D CB -0.251 40.566 40.800 0.029 0.000 0.966 192 D HN 0.376 nan 8.370 nan 0.000 0.456 193 A N 1.026 123.887 122.820 0.069 0.000 1.933 193 A HA -0.038 4.281 4.320 -0.001 0.000 0.218 193 A C 2.312 179.922 177.584 0.042 0.000 1.175 193 A CA 2.191 54.315 52.037 0.144 0.000 0.628 193 A CB -0.630 18.540 19.000 0.284 0.000 0.814 193 A HN 0.242 nan 8.150 nan 0.000 0.444 194 A N -0.180 122.513 122.820 -0.212 0.000 1.898 194 A HA 0.209 4.528 4.320 -0.001 0.000 0.216 194 A C 2.491 179.830 177.584 -0.410 0.000 1.181 194 A CA 1.910 53.478 52.037 -0.782 0.000 0.620 194 A CB -0.965 17.529 19.000 -0.843 0.000 0.819 194 A HN 1.026 nan 8.150 nan 0.000 0.442 195 A N -0.467 122.229 122.820 -0.206 0.000 1.933 195 A HA -0.146 4.173 4.320 -0.001 0.000 0.218 195 A C 1.962 179.493 177.584 -0.088 0.000 1.175 195 A CA 2.114 54.077 52.037 -0.124 0.000 0.628 195 A CB -0.444 18.515 19.000 -0.067 0.000 0.814 195 A HN 0.479 nan 8.150 nan 0.000 0.444 196 E N 0.032 120.198 120.200 -0.056 0.000 2.051 196 E HA -0.045 4.304 4.350 -0.001 0.000 0.192 196 E C 2.174 178.767 176.600 -0.012 0.000 0.991 196 E CA 1.492 57.883 56.400 -0.015 0.000 0.799 196 E CB -0.486 29.228 29.700 0.022 0.000 0.748 196 E HN 0.486 nan 8.360 nan 0.000 0.449 197 A N 0.614 123.424 122.820 -0.017 0.000 1.902 197 A HA -0.105 4.214 4.320 -0.001 0.000 0.217 197 A C 2.395 179.962 177.584 -0.027 0.000 1.181 197 A CA 2.128 54.180 52.037 0.024 0.000 0.623 197 A CB -0.951 18.112 19.000 0.105 0.000 0.818 197 A HN 0.335 nan 8.150 nan 0.000 0.443 198 A N -0.403 122.353 122.820 -0.107 0.000 1.933 198 A HA -0.082 4.237 4.320 -0.001 0.000 0.218 198 A C 2.252 179.797 177.584 -0.065 0.000 1.175 198 A CA 2.325 54.306 52.037 -0.093 0.000 0.628 198 A CB -1.134 17.786 19.000 -0.133 0.000 0.814 198 A HN 0.803 nan 8.150 nan 0.000 0.444 199 T N -3.385 111.136 114.554 -0.055 0.000 3.107 199 T HA 0.485 4.834 4.350 -0.001 0.000 0.249 199 T C 1.551 176.235 174.700 -0.027 0.000 1.096 199 T CA 0.797 62.871 62.100 -0.044 0.000 1.012 199 T CB 0.146 68.991 68.868 -0.038 0.000 0.977 199 T HN 0.465 nan 8.240 nan 0.000 0.527 200 A N 1.326 124.138 122.820 -0.013 0.000 2.019 200 A HA 0.324 4.644 4.320 -0.001 0.000 0.219 200 A C 0.975 178.555 177.584 -0.006 0.000 1.164 200 A CA 0.633 52.671 52.037 0.001 0.000 0.644 200 A CB -0.429 18.585 19.000 0.023 0.000 0.805 200 A HN 0.620 nan 8.150 nan 0.000 0.449 201 L N -0.439 120.772 121.223 -0.019 0.000 2.319 201 L HA 0.384 4.723 4.340 -0.001 0.000 0.267 201 L C -0.474 176.368 176.870 -0.048 0.000 1.011 201 L CA -1.150 53.672 54.840 -0.030 0.000 0.818 201 L CB 1.585 43.624 42.059 -0.032 0.000 1.316 201 L HN 0.393 nan 8.230 nan 0.000 0.432 202 D N 0.054 120.426 120.400 -0.047 0.000 2.382 202 D HA 0.088 4.728 4.640 -0.001 0.000 0.240 202 D C -2.088 174.164 176.300 -0.080 0.000 1.146 202 D CA -1.051 52.916 54.000 -0.055 0.000 0.897 202 D CB 0.688 41.462 40.800 -0.044 0.000 1.197 202 D HN 0.187 nan 8.370 nan 0.000 0.432 203 P HA -0.236 nan 4.420 nan 0.000 0.216 203 P C 1.211 178.437 177.300 -0.123 0.000 1.153 203 P CA 2.260 65.289 63.100 -0.119 0.000 0.858 203 P CB -0.052 31.581 31.700 -0.111 0.000 0.789 204 A N -1.233 121.531 122.820 -0.092 0.000 1.898 204 A HA -0.164 4.155 4.320 -0.001 0.000 0.216 204 A C 2.237 179.773 177.584 -0.080 0.000 1.181 204 A CA 2.351 54.340 52.037 -0.081 0.000 0.620 204 A CB -1.789 17.177 19.000 -0.057 0.000 0.819 204 A HN 0.163 nan 8.150 nan 0.000 0.442 205 T N -0.799 113.711 114.554 -0.073 0.000 2.777 205 T HA -0.114 4.235 4.350 -0.001 0.000 0.266 205 T C 2.056 176.701 174.700 -0.091 0.000 1.040 205 T CA 1.334 63.397 62.100 -0.062 0.000 1.141 205 T CB -0.234 68.608 68.868 -0.044 0.000 0.868 205 T HN 0.571 nan 8.240 nan 0.000 0.444 206 R N 1.141 121.557 120.500 -0.141 0.000 2.083 206 R HA -0.109 4.230 4.340 -0.001 0.000 0.237 206 R C 2.583 178.645 176.300 -0.398 0.000 1.137 206 R CA 1.643 57.585 56.100 -0.263 0.000 0.951 206 R CB -0.528 29.596 30.300 -0.293 0.000 0.851 206 R HN 0.364 nan 8.270 nan 0.000 0.434 207 A N 0.046 122.699 122.820 -0.279 0.000 1.908 207 A HA -0.154 4.165 4.320 -0.001 0.000 0.218 207 A C 2.225 179.755 177.584 -0.089 0.000 1.181 207 A CA 2.123 54.040 52.037 -0.199 0.000 0.627 207 A CB -0.992 17.927 19.000 -0.135 0.000 0.818 207 A HN 0.505 nan 8.150 nan 0.000 0.445 208 T N 0.055 114.569 114.554 -0.067 0.000 2.708 208 T HA -0.147 4.203 4.350 -0.001 0.000 0.266 208 T C 1.849 176.556 174.700 0.011 0.000 1.037 208 T CA 1.535 63.622 62.100 -0.021 0.000 1.146 208 T CB -0.414 68.440 68.868 -0.023 0.000 0.865 208 T HN 0.336 nan 8.240 nan 0.000 0.435 209 L N 0.812 122.042 121.223 0.012 0.000 2.012 209 L HA -0.138 4.201 4.340 -0.001 0.000 0.210 209 L C 2.275 179.242 176.870 0.162 0.000 1.073 209 L CA 1.900 56.786 54.840 0.076 0.000 0.748 209 L CB -0.762 41.352 42.059 0.091 0.000 0.891 209 L HN 0.452 nan 8.230 nan 0.000 0.431 210 H N -1.319 117.746 119.070 -0.008 0.000 2.353 210 H HA -0.143 4.412 4.556 -0.002 0.000 0.300 210 H C 2.359 177.680 175.328 -0.012 0.000 1.090 210 H CA 1.078 57.121 56.048 -0.008 0.000 1.327 210 H CB 0.146 29.902 29.762 -0.010 0.000 1.383 210 H HN 0.323 nan 8.280 nan 0.000 0.508 211 R N 0.634 121.205 120.500 0.120 0.000 2.070 211 R HA -0.122 4.217 4.340 -0.001 0.000 0.233 211 R C 2.378 178.696 176.300 0.031 0.000 1.137 211 R CA 1.354 57.486 56.100 0.053 0.000 0.945 211 R CB -0.224 30.096 30.300 0.034 0.000 0.845 211 R HN 0.083 nan 8.270 nan 0.000 0.430 212 V N 1.376 121.309 119.914 0.033 0.000 2.407 212 V HA -0.243 3.876 4.120 -0.001 0.000 0.248 212 V C 2.238 178.341 176.094 0.015 0.000 1.055 212 V CA 1.603 63.915 62.300 0.020 0.000 1.049 212 V CB -0.327 31.508 31.823 0.020 0.000 0.662 212 V HN 0.351 nan 8.190 nan 0.000 0.455 213 L N -0.937 120.299 121.223 0.021 0.000 2.240 213 L HA -0.000 4.339 4.340 -0.001 0.000 0.211 213 L C 1.594 178.454 176.870 -0.017 0.000 1.106 213 L CA 0.545 55.387 54.840 0.002 0.000 0.793 213 L CB -0.241 41.819 42.059 0.001 0.000 0.927 213 L HN 0.191 nan 8.230 nan 0.000 0.446 214 R N 1.087 121.575 120.500 -0.021 0.000 2.438 214 R HA 0.021 4.360 4.340 -0.001 0.000 0.287 214 R C -0.435 175.832 176.300 -0.054 0.000 1.077 214 R CA -0.352 55.720 56.100 -0.047 0.000 1.034 214 R CB 0.619 30.887 30.300 -0.054 0.000 0.993 214 R HN -0.130 nan 8.270 nan 0.000 0.459 215 D N 2.795 123.153 120.400 -0.070 0.000 2.393 215 D HA 0.003 4.642 4.640 -0.001 0.000 0.232 215 D C -1.084 175.079 176.300 -0.228 0.000 1.192 215 D CA -0.251 53.709 54.000 -0.067 0.000 0.882 215 D CB 0.600 41.413 40.800 0.020 0.000 1.038 215 D HN 0.319 nan 8.370 nan 0.000 0.499 216 D N 2.621 122.918 120.400 -0.171 0.000 2.365 216 D HA 0.067 4.706 4.640 -0.001 0.000 0.237 216 D C -0.428 175.760 176.300 -0.187 0.000 1.190 216 D CA -0.381 53.482 54.000 -0.228 0.000 0.867 216 D CB 0.130 40.868 40.800 -0.102 0.000 1.050 216 D HN 0.549 nan 8.370 nan 0.000 0.491 217 H N 0.987 120.053 119.070 -0.005 0.000 2.676 217 H HA 0.349 4.904 4.556 -0.002 0.000 0.238 217 H C 0.224 175.548 175.328 -0.005 0.000 1.276 217 H CA -0.640 55.404 56.048 -0.006 0.000 0.983 217 H CB 0.142 29.900 29.762 -0.007 0.000 2.000 217 H HN 0.094 nan 8.280 nan 0.000 0.584 218 D N 1.109 121.508 120.400 -0.002 0.000 2.097 218 D HA -0.151 4.488 4.640 -0.001 0.000 0.195 218 D C 1.146 177.468 176.300 0.037 0.000 0.989 218 D CA 1.342 55.348 54.000 0.010 0.000 0.827 218 D CB 0.114 40.900 40.800 -0.024 0.000 0.966 218 D HN 0.447 nan 8.370 nan 0.000 0.456 219 D N 0.204 120.623 120.400 0.031 0.000 2.117 219 D HA -0.062 4.577 4.640 -0.001 0.000 0.198 219 D C 2.003 178.321 176.300 0.030 0.000 0.982 219 D CA 1.280 55.294 54.000 0.024 0.000 0.828 219 D CB -0.358 40.451 40.800 0.016 0.000 0.967 219 D HN 0.130 nan 8.370 nan 0.000 0.464 220 A N 1.036 123.886 122.820 0.049 0.000 1.902 220 A HA -0.197 4.122 4.320 -0.001 0.000 0.217 220 A C 1.789 179.392 177.584 0.031 0.000 1.181 220 A CA 1.781 53.839 52.037 0.035 0.000 0.623 220 A CB -0.411 18.611 19.000 0.037 0.000 0.818 220 A HN 0.052 nan 8.150 nan 0.000 0.443 221 D N -0.556 119.886 120.400 0.070 0.000 2.117 221 D HA -0.103 4.537 4.640 -0.001 0.000 0.198 221 D C 1.827 178.143 176.300 0.026 0.000 0.982 221 D CA 1.136 55.172 54.000 0.059 0.000 0.828 221 D CB -0.409 40.462 40.800 0.118 0.000 0.967 221 D HN 0.338 nan 8.370 nan 0.000 0.464 222 L N 0.888 122.124 121.223 0.023 0.000 2.093 222 L HA 0.018 4.357 4.340 -0.001 0.000 0.208 222 L C 2.082 178.947 176.870 -0.007 0.000 1.085 222 L CA 1.435 56.279 54.840 0.006 0.000 0.755 222 L CB -0.798 41.264 42.059 0.006 0.000 0.904 222 L HN -0.042 nan 8.230 nan 0.000 0.435 223 A N -0.465 122.352 122.820 -0.006 0.000 1.902 223 A HA -0.112 4.207 4.320 -0.001 0.000 0.217 223 A C 2.445 180.013 177.584 -0.028 0.000 1.181 223 A CA 1.837 53.864 52.037 -0.016 0.000 0.623 223 A CB -1.137 17.856 19.000 -0.011 0.000 0.818 223 A HN 0.542 nan 8.150 nan 0.000 0.443 224 A N -0.385 122.419 122.820 -0.026 0.000 1.930 224 A HA 0.004 4.323 4.320 -0.001 0.000 0.217 224 A C 2.203 179.754 177.584 -0.055 0.000 1.175 224 A CA 1.555 53.568 52.037 -0.039 0.000 0.627 224 A CB -0.636 18.343 19.000 -0.036 0.000 0.815 224 A HN 0.809 nan 8.150 nan 0.000 0.443 225 L N -0.485 120.710 121.223 -0.047 0.000 2.017 225 L HA -0.064 4.275 4.340 -0.001 0.000 0.208 225 L C 2.649 179.462 176.870 -0.095 0.000 1.073 225 L CA 2.112 56.913 54.840 -0.064 0.000 0.745 225 L CB -0.481 41.557 42.059 -0.036 0.000 0.894 225 L HN 0.310 nan 8.230 nan 0.000 0.432 226 A N 0.033 122.809 122.820 -0.073 0.000 1.883 226 A HA -0.226 4.093 4.320 -0.001 0.000 0.217 226 A C 2.391 179.911 177.584 -0.107 0.000 1.186 226 A CA 1.921 53.908 52.037 -0.084 0.000 0.624 226 A CB -0.680 18.290 19.000 -0.050 0.000 0.822 226 A HN 0.536 nan 8.150 nan 0.000 0.444 227 R N 0.057 120.507 120.500 -0.084 0.000 2.083 227 R HA -0.158 4.181 4.340 -0.001 0.000 0.237 227 R C 2.710 178.940 176.300 -0.116 0.000 1.137 227 R CA 1.905 57.956 56.100 -0.082 0.000 0.951 227 R CB -0.557 29.708 30.300 -0.058 0.000 0.851 227 R HN 0.749 nan 8.270 nan 0.000 0.434 228 S N 0.413 116.033 115.700 -0.133 0.000 2.382 228 S HA -0.085 4.384 4.470 -0.001 0.000 0.228 228 S C 2.086 176.510 174.600 -0.294 0.000 1.027 228 S CA 1.122 59.227 58.200 -0.158 0.000 0.991 228 S CB -0.026 63.092 63.200 -0.137 0.000 0.823 228 S HN 0.374 nan 8.310 nan 0.000 0.469 229 A N 0.614 123.169 122.820 -0.441 0.000 2.132 229 A HA 0.732 5.052 4.320 -0.001 0.000 0.213 229 A C 2.131 179.279 177.584 -0.725 0.000 1.154 229 A CA 0.721 52.168 52.037 -0.984 0.000 0.753 229 A CB -0.631 17.851 19.000 -0.864 0.000 0.826 229 A HN 0.831 nan 8.150 nan 0.000 0.469 230 A N -0.891 121.732 122.820 -0.329 0.000 2.238 230 A HA 0.199 4.518 4.320 -0.001 0.000 0.210 230 A C 0.722 178.253 177.584 -0.089 0.000 1.179 230 A CA -0.146 51.791 52.037 -0.166 0.000 0.827 230 A CB -0.063 18.877 19.000 -0.100 0.000 0.856 230 A HN 0.393 nan 8.150 nan 0.000 0.488 231 Q N 1.164 120.908 119.800 -0.094 0.000 2.274 231 Q HA 0.151 4.490 4.340 -0.001 0.000 0.280 231 Q C -2.392 173.631 176.000 0.037 0.000 1.047 231 Q CA -1.342 54.449 55.803 -0.019 0.000 0.907 231 Q CB -0.258 28.476 28.738 -0.008 0.000 1.171 231 Q HN 0.218 nan 8.270 nan 0.000 0.381 232 P HA -0.029 nan 4.420 nan 0.000 0.265 232 P C 0.482 177.844 177.300 0.104 0.000 1.187 232 P CA 0.944 64.087 63.100 0.072 0.000 0.766 232 P CB 0.380 32.109 31.700 0.050 0.000 0.820 233 G N 1.848 110.726 108.800 0.130 0.000 2.132 233 G HA2 -0.322 3.637 3.960 -0.001 0.000 0.228 233 G HA3 -0.322 3.637 3.960 -0.001 0.000 0.228 233 G C 0.552 175.579 174.900 0.212 0.000 1.000 233 G CA -0.067 45.116 45.100 0.138 0.000 0.693 233 G HN 0.463 nan 8.290 nan 0.000 0.515 234 F N 1.064 121.054 119.950 0.067 0.000 2.069 234 F HA 0.010 4.536 4.527 -0.001 0.000 0.298 234 F C 2.485 178.340 175.800 0.091 0.000 1.113 234 F CA 2.371 60.421 58.000 0.084 0.000 1.214 234 F CB -0.352 38.694 39.000 0.076 0.000 0.978 234 F HN 0.268 nan 8.300 nan 0.000 0.474 235 K N -0.155 120.266 120.400 0.035 0.000 2.103 235 K HA -0.155 4.164 4.320 -0.001 0.000 0.207 235 K C 2.265 178.886 176.600 0.036 0.000 1.048 235 K CA 1.279 57.565 56.287 -0.002 0.000 0.930 235 K CB -0.531 32.026 32.500 0.096 0.000 0.716 235 K HN 0.339 nan 8.250 nan 0.000 0.444 236 A N 1.426 124.278 122.820 0.054 0.000 1.930 236 A HA -0.159 4.160 4.320 -0.001 0.000 0.217 236 A C 2.010 179.613 177.584 0.031 0.000 1.175 236 A CA 1.216 53.282 52.037 0.048 0.000 0.627 236 A CB -0.326 18.708 19.000 0.057 0.000 0.815 236 A HN 0.207 nan 8.150 nan 0.000 0.443 237 R N -0.568 119.962 120.500 0.050 0.000 2.096 237 R HA -0.026 4.314 4.340 -0.001 0.000 0.235 237 R C 1.973 178.262 176.300 -0.017 0.000 1.127 237 R CA 1.498 57.650 56.100 0.086 0.000 0.968 237 R CB -0.476 29.953 30.300 0.215 0.000 0.861 237 R HN 0.569 nan 8.270 nan 0.000 0.440 238 I N 0.480 120.888 120.570 -0.270 0.000 2.179 238 I HA -0.310 3.859 4.170 -0.001 0.000 0.242 238 I C 2.806 178.662 176.117 -0.434 0.000 1.088 238 I CA 1.268 62.169 61.300 -0.666 0.000 1.357 238 I CB -0.335 37.083 38.000 -0.969 0.000 1.051 238 I HN 0.175 nan 8.210 nan 0.000 0.409 239 R N 1.267 121.664 120.500 -0.171 0.000 2.096 239 R HA -0.232 4.107 4.340 -0.001 0.000 0.240 239 R C 1.792 178.042 176.300 -0.084 0.000 1.139 239 R CA 2.403 58.480 56.100 -0.039 0.000 0.952 239 R CB -0.315 30.025 30.300 0.068 0.000 0.854 239 R HN 0.276 nan 8.270 nan 0.000 0.436 240 D N -0.476 119.900 120.400 -0.040 0.000 2.144 240 D HA -0.180 4.460 4.640 -0.001 0.000 0.200 240 D C 1.610 177.897 176.300 -0.023 0.000 0.978 240 D CA 1.135 55.125 54.000 -0.017 0.000 0.833 240 D CB -0.472 40.345 40.800 0.029 0.000 0.961 240 D HN 0.350 nan 8.370 nan 0.000 0.470 241 Y N 1.463 121.688 120.300 -0.125 0.000 2.145 241 Y HA -0.100 4.449 4.550 -0.001 0.000 0.286 241 Y C 1.955 177.729 175.900 -0.209 0.000 1.145 241 Y CA 1.271 59.296 58.100 -0.125 0.000 1.148 241 Y CB -0.506 37.906 38.460 -0.080 0.000 0.981 241 Y HN -0.102 nan 8.280 nan 0.000 0.507 242 L N 0.122 121.007 121.223 -0.565 0.000 2.549 242 L HA -0.106 4.233 4.340 -0.001 0.000 0.229 242 L C 2.389 179.013 176.870 -0.410 0.000 1.158 242 L CA 0.766 55.223 54.840 -0.638 0.000 0.842 242 L CB -0.677 41.056 42.059 -0.544 0.000 0.952 242 L HN 0.405 nan 8.230 nan 0.000 0.452 243 A N -1.140 121.503 122.820 -0.296 0.000 2.081 243 A HA -0.014 4.305 4.320 -0.001 0.000 0.214 243 A C 1.217 178.688 177.584 -0.187 0.000 1.158 243 A CA 0.002 51.925 52.037 -0.190 0.000 0.724 243 A CB -0.054 18.877 19.000 -0.115 0.000 0.826 243 A HN 0.290 nan 8.150 nan 0.000 0.463 244 Q N 0.690 120.347 119.800 -0.237 0.000 2.432 244 Q HA 0.350 4.689 4.340 -0.001 0.000 0.264 244 Q C -1.668 174.246 176.000 -0.144 0.000 1.035 244 Q CA -1.032 54.677 55.803 -0.158 0.000 0.908 244 Q CB -0.122 28.535 28.738 -0.134 0.000 1.280 244 Q HN 0.344 nan 8.270 nan 0.000 0.455 245 P HA 0.000 nan 4.420 nan 0.000 0.216 245 P CA 0.000 63.065 63.100 -0.058 0.000 0.800 245 P CB 0.000 31.685 31.700 -0.025 0.000 0.726