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 1ubm_1_S DATA FIRST_RESID 1 DATA SEQUENCE LMGPRRPSVV YLHNAECTGC SESVLRAFEP YIDTLILDTL SLDYHETIMA DATA SEQUENCE AAGDAAEAAL EQAVNSPHGF IAVVEGGIPT AANGIYGKVA NHTMLDICSR DATA SEQUENCE ILPKAQAVIA YGTCATFGGV QAAKPNPTGA KGVNDALKHL GVKAINIAGC DATA SEQUENCE PPNPYNLVGT IVYYLKNKAA PELDSLNRPT MFFGQTVHEQ CPRLPHFDAG DATA SEQUENCE EFAPSFESEE ARKGWCLYEL GCKGPVTMNN CPKIKFNQTN WPVDAGHPCI DATA SEQUENCE GCSEPDFWDA MTPFYQN 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.883 176.870 0.022 0.000 1.165 1 L CA 0.000 54.858 54.840 0.030 0.000 0.813 1 L CB 0.000 42.087 42.059 0.046 0.000 0.961 2 M N -0.354 119.255 119.600 0.015 0.000 2.773 2 M HA 0.925 5.405 4.480 -0.000 0.000 0.270 2 M C -0.359 175.916 176.300 -0.041 0.000 1.238 2 M CA 0.384 55.677 55.300 -0.012 0.000 0.832 2 M CB 1.541 34.144 32.600 0.005 0.000 1.672 2 M HN 0.160 nan 8.290 nan 0.000 0.480 3 G N -0.379 108.320 108.800 -0.168 0.000 3.349 3 G HA2 0.604 4.564 3.960 -0.000 0.000 0.155 3 G HA3 0.604 4.564 3.960 -0.000 0.000 0.155 3 G C -2.969 171.336 174.900 -0.991 0.000 1.219 3 G CA -0.135 44.689 45.100 -0.459 0.000 1.356 3 G HN 0.648 nan 8.290 nan 0.000 0.687 4 P HA 0.193 nan 4.420 nan 0.000 0.285 4 P C 1.117 178.297 177.300 -0.201 0.000 1.372 4 P CA 0.287 63.138 63.100 -0.416 0.000 0.764 4 P CB 0.125 31.755 31.700 -0.117 0.000 1.744 5 R N -0.345 120.101 120.500 -0.090 0.000 3.522 5 R HA -0.238 4.102 4.340 -0.000 0.000 0.490 5 R C 0.336 176.613 176.300 -0.038 0.000 0.471 5 R CA 1.968 58.038 56.100 -0.050 0.000 0.322 5 R CB -2.057 28.216 30.300 -0.046 0.000 0.589 5 R HN 0.341 nan 8.270 nan 0.000 0.245 6 R N 1.791 122.270 120.500 -0.036 0.000 2.357 6 R HA 0.324 4.664 4.340 -0.000 0.000 0.296 6 R C -1.977 174.328 176.300 0.008 0.000 1.052 6 R CA -1.539 54.556 56.100 -0.008 0.000 0.988 6 R CB 0.898 31.197 30.300 -0.001 0.000 1.025 6 R HN 0.320 nan 8.270 nan 0.000 0.469 7 P HA -0.033 nan 4.420 nan 0.000 0.271 7 P C -0.567 176.788 177.300 0.092 0.000 1.216 7 P CA -0.071 63.071 63.100 0.070 0.000 0.776 7 P CB 1.135 32.888 31.700 0.089 0.000 0.881 8 S N 1.936 117.711 115.700 0.125 0.000 2.545 8 S HA 0.333 4.803 4.470 -0.000 0.000 0.275 8 S C -0.380 174.346 174.600 0.209 0.000 1.299 8 S CA -0.474 57.818 58.200 0.153 0.000 1.048 8 S CB -0.122 63.186 63.200 0.179 0.000 0.938 8 S HN 0.198 nan 8.310 nan 0.000 0.496 9 V N 5.828 125.856 119.914 0.191 0.000 2.487 9 V HA 0.457 4.577 4.120 -0.000 0.000 0.298 9 V C -0.497 175.738 176.094 0.235 0.000 1.028 9 V CA -0.753 61.679 62.300 0.221 0.000 0.860 9 V CB 1.849 33.785 31.823 0.189 0.000 0.991 9 V HN 0.724 nan 8.190 nan 0.000 0.427 10 V N 5.292 125.364 119.914 0.264 0.000 2.370 10 V HA 0.380 4.500 4.120 -0.000 0.000 0.283 10 V C -0.901 175.350 176.094 0.262 0.000 1.023 10 V CA -0.603 61.825 62.300 0.213 0.000 0.857 10 V CB 1.381 33.198 31.823 -0.011 0.000 0.985 10 V HN 0.801 nan 8.190 nan 0.000 0.443 11 Y N 5.991 126.405 120.300 0.190 0.000 2.342 11 Y HA 0.644 5.194 4.550 -0.000 0.000 0.338 11 Y C -0.385 175.552 175.900 0.061 0.000 0.965 11 Y CA -0.655 57.490 58.100 0.075 0.000 1.159 11 Y CB 1.132 39.633 38.460 0.069 0.000 1.157 11 Y HN 0.496 nan 8.280 nan 0.000 0.486 12 L N 5.916 127.157 121.223 0.031 0.000 2.322 12 L HA 0.444 4.784 4.340 -0.000 0.000 0.279 12 L C -0.576 176.282 176.870 -0.019 0.000 1.036 12 L CA -0.854 54.051 54.840 0.109 0.000 0.807 12 L CB 1.300 43.385 42.059 0.043 0.000 1.226 12 L HN 0.586 nan 8.230 nan 0.000 0.433 13 H N 2.687 121.839 119.070 0.136 0.000 2.587 13 H HA 0.352 4.908 4.556 -0.000 0.000 0.325 13 H C -0.578 174.802 175.328 0.087 0.000 1.012 13 H CA -0.562 55.553 56.048 0.113 0.000 1.213 13 H CB 1.691 31.509 29.762 0.094 0.000 1.431 13 H HN 0.637 nan 8.280 nan 0.000 0.492 14 N N 1.300 120.093 118.700 0.155 0.000 2.129 14 N HA 0.187 4.927 4.740 -0.000 0.000 0.245 14 N C 0.219 175.797 175.510 0.113 0.000 1.262 14 N CA -0.426 52.693 53.050 0.114 0.000 0.910 14 N CB -0.067 38.463 38.487 0.072 0.000 1.215 14 N HN 0.533 nan 8.380 nan 0.000 0.366 15 A N 1.098 123.967 122.820 0.083 0.000 2.527 15 A HA 0.406 4.726 4.320 -0.000 0.000 0.313 15 A C -0.616 177.009 177.584 0.069 0.000 1.410 15 A CA -0.016 52.062 52.037 0.067 0.000 1.060 15 A CB -0.813 18.213 19.000 0.044 0.000 1.137 15 A HN 0.559 nan 8.150 nan 0.000 0.542 16 E N 0.057 120.311 120.200 0.090 0.000 2.433 16 E HA 0.444 4.794 4.350 -0.000 0.000 0.278 16 E C 0.044 176.706 176.600 0.103 0.000 0.976 16 E CA -0.310 56.156 56.400 0.111 0.000 0.793 16 E CB 0.406 30.211 29.700 0.175 0.000 1.311 16 E HN 0.541 nan 8.360 nan 0.000 0.460 17 C N -0.908 118.455 119.300 0.105 0.000 2.906 17 C HA 0.419 4.878 4.460 -0.000 0.000 0.274 17 C C 0.703 175.759 174.990 0.109 0.000 1.257 17 C CA 0.502 59.571 59.018 0.086 0.000 1.695 17 C CB -1.292 26.490 27.740 0.070 0.000 1.958 17 C HN 0.836 nan 8.230 nan 0.000 0.619 18 T N -0.026 114.628 114.554 0.166 0.000 6.386 18 T HA -0.188 4.162 4.350 -0.000 0.000 0.278 18 T C 1.246 176.055 174.700 0.182 0.000 2.163 18 T CA 1.389 63.614 62.100 0.209 0.000 3.541 18 T CB -2.031 66.924 68.868 0.144 0.000 1.383 18 T HN 0.910 nan 8.240 nan 0.000 1.186 19 G N -0.185 108.704 108.800 0.147 0.000 2.422 19 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.218 19 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.218 19 G C 1.734 176.733 174.900 0.164 0.000 1.146 19 G CA 1.346 46.523 45.100 0.128 0.000 0.769 19 G HN 0.700 nan 8.290 nan 0.000 0.547 20 C N 0.330 119.746 119.300 0.193 0.000 2.446 20 C HA 0.038 4.498 4.460 -0.000 0.000 0.277 20 C C 3.368 178.628 174.990 0.449 0.000 1.275 20 C CA 1.163 60.344 59.018 0.272 0.000 1.727 20 C CB -0.786 27.069 27.740 0.192 0.000 2.010 20 C HN 0.412 nan 8.230 nan 0.000 0.486 21 S N 0.415 116.351 115.700 0.394 0.000 2.370 21 S HA -0.163 4.306 4.470 -0.000 0.000 0.226 21 S C 1.851 176.573 174.600 0.203 0.000 1.033 21 S CA 1.271 59.661 58.200 0.317 0.000 1.011 21 S CB -0.320 63.094 63.200 0.357 0.000 0.852 21 S HN 0.621 nan 8.310 nan 0.000 0.457 22 E N 1.295 121.605 120.200 0.184 0.000 2.110 22 E HA -0.118 4.231 4.350 -0.000 0.000 0.193 22 E C 2.458 179.147 176.600 0.149 0.000 0.988 22 E CA 1.342 57.821 56.400 0.130 0.000 0.804 22 E CB -0.466 29.298 29.700 0.107 0.000 0.745 22 E HN 0.668 nan 8.360 nan 0.000 0.458 23 S N 0.620 116.444 115.700 0.207 0.000 2.382 23 S HA -0.114 4.356 4.470 -0.000 0.000 0.228 23 S C 2.244 176.973 174.600 0.215 0.000 1.027 23 S CA 1.276 59.614 58.200 0.230 0.000 0.991 23 S CB -0.608 62.773 63.200 0.301 0.000 0.823 23 S HN 0.058 nan 8.310 nan 0.000 0.469 24 V N 2.161 122.200 119.914 0.207 0.000 2.515 24 V HA -0.025 4.095 4.120 -0.000 0.000 0.250 24 V C 2.414 178.549 176.094 0.068 0.000 1.058 24 V CA 1.358 63.722 62.300 0.107 0.000 1.064 24 V CB -0.934 30.922 31.823 0.053 0.000 0.675 24 V HN 0.487 nan 8.190 nan 0.000 0.461 25 L N -0.238 121.024 121.223 0.065 0.000 2.362 25 L HA -0.063 4.277 4.340 -0.000 0.000 0.219 25 L C 2.314 179.244 176.870 0.100 0.000 1.134 25 L CA 0.815 55.688 54.840 0.056 0.000 0.807 25 L CB -0.443 41.639 42.059 0.039 0.000 0.927 25 L HN 0.275 nan 8.230 nan 0.000 0.447 26 R N 0.575 121.145 120.500 0.117 0.000 2.310 26 R HA 0.233 4.573 4.340 -0.000 0.000 0.202 26 R C 0.757 177.136 176.300 0.132 0.000 0.933 26 R CA 0.095 56.277 56.100 0.135 0.000 1.054 26 R CB -0.725 29.657 30.300 0.138 0.000 0.985 26 R HN 0.139 nan 8.270 nan 0.000 0.489 27 A N 1.763 124.644 122.820 0.101 0.000 2.598 27 A HA 0.019 4.339 4.320 -0.000 0.000 0.239 27 A C -0.410 177.150 177.584 -0.041 0.000 1.032 27 A CA 0.446 52.512 52.037 0.049 0.000 0.760 27 A CB -0.296 18.715 19.000 0.018 0.000 0.946 27 A HN 0.327 nan 8.150 nan 0.000 0.512 28 F N 1.751 121.519 119.950 -0.302 0.000 2.539 28 F HA 0.419 4.946 4.527 -0.000 0.000 0.328 28 F C 0.246 175.760 175.800 -0.476 0.000 1.148 28 F CA -0.315 57.323 58.000 -0.603 0.000 0.940 28 F CB 1.063 39.876 39.000 -0.312 0.000 1.194 28 F HN 0.876 nan 8.300 nan 0.000 0.438 29 E N 4.964 124.443 120.200 -1.203 0.000 2.369 29 E HA -0.170 4.180 4.350 -0.000 0.000 0.165 29 E C -2.320 174.108 176.600 -0.287 0.000 1.622 29 E CA -0.031 55.955 56.400 -0.690 0.000 0.660 29 E CB -0.929 28.267 29.700 -0.840 0.000 1.085 29 E HN 0.369 nan 8.360 nan 0.000 0.346 30 P HA 0.164 nan 4.420 nan 0.000 0.282 30 P C -0.528 176.650 177.300 -0.203 0.000 1.249 30 P CA -0.200 62.803 63.100 -0.161 0.000 0.806 30 P CB 0.557 32.223 31.700 -0.058 0.000 0.984 31 Y N 0.578 120.828 120.300 -0.084 0.000 2.281 31 Y HA 0.065 4.615 4.550 -0.000 0.000 0.337 31 Y C 2.023 177.910 175.900 -0.022 0.000 1.304 31 Y CA -0.262 57.818 58.100 -0.034 0.000 1.465 31 Y CB 0.254 38.692 38.460 -0.037 0.000 1.350 31 Y HN 0.215 nan 8.280 nan 0.000 0.575 32 I N 1.347 122.022 120.570 0.175 0.000 2.493 32 I HA -0.222 3.947 4.170 -0.000 0.000 0.254 32 I C 1.737 177.883 176.117 0.049 0.000 1.160 32 I CA 1.403 62.746 61.300 0.073 0.000 1.445 32 I CB -0.627 37.402 38.000 0.047 0.000 1.086 32 I HN 0.781 nan 8.210 nan 0.000 0.433 33 D N -1.236 119.203 120.400 0.066 0.000 2.097 33 D HA -0.176 4.464 4.640 -0.000 0.000 0.197 33 D C 1.928 178.242 176.300 0.024 0.000 0.984 33 D CA 1.883 55.896 54.000 0.023 0.000 0.826 33 D CB -1.315 39.484 40.800 -0.001 0.000 0.973 33 D HN 0.234 nan 8.370 nan 0.000 0.460 34 T N 0.946 115.529 114.554 0.048 0.000 2.720 34 T HA -0.063 4.287 4.350 -0.000 0.000 0.268 34 T C 2.130 176.842 174.700 0.020 0.000 1.037 34 T CA 1.035 63.154 62.100 0.032 0.000 1.144 34 T CB -0.416 68.480 68.868 0.047 0.000 0.864 34 T HN 0.134 nan 8.240 nan 0.000 0.444 35 L N 0.227 121.463 121.223 0.023 0.000 2.017 35 L HA -0.097 4.243 4.340 -0.000 0.000 0.208 35 L C 2.296 179.173 176.870 0.011 0.000 1.073 35 L CA 0.892 55.740 54.840 0.013 0.000 0.745 35 L CB -0.527 41.537 42.059 0.009 0.000 0.894 35 L HN 0.229 nan 8.230 nan 0.000 0.432 36 I N -1.031 119.542 120.570 0.005 0.000 2.439 36 I HA -0.180 3.990 4.170 -0.000 0.000 0.251 36 I C 2.045 178.163 176.117 0.001 0.000 1.139 36 I CA 1.275 62.575 61.300 -0.001 0.000 1.438 36 I CB -0.707 37.282 38.000 -0.018 0.000 1.085 36 I HN 0.155 nan 8.210 nan 0.000 0.427 37 L N -0.616 120.608 121.223 0.001 0.000 2.357 37 L HA 0.092 4.431 4.340 -0.000 0.000 0.211 37 L C 1.676 178.546 176.870 -0.001 0.000 1.075 37 L CA 1.341 56.180 54.840 -0.002 0.000 0.830 37 L CB -0.473 41.583 42.059 -0.005 0.000 0.996 37 L HN 0.149 nan 8.230 nan 0.000 0.467 38 D N -2.297 118.104 120.400 0.002 0.000 2.626 38 D HA 0.059 4.699 4.640 -0.000 0.000 0.274 38 D C 1.818 178.120 176.300 0.003 0.000 1.045 38 D CA 0.946 54.947 54.000 0.000 0.000 0.925 38 D CB 0.448 41.247 40.800 -0.000 0.000 1.260 38 D HN 0.091 nan 8.370 nan 0.000 0.490 39 T N 1.104 115.662 114.554 0.007 0.000 2.852 39 T HA 0.069 4.418 4.350 -0.000 0.000 0.256 39 T C 0.693 175.405 174.700 0.020 0.000 1.038 39 T CA 0.552 62.658 62.100 0.011 0.000 1.141 39 T CB 0.395 69.269 68.868 0.010 0.000 0.869 39 T HN -0.104 nan 8.240 nan 0.000 0.439 40 L N -0.305 120.934 121.223 0.026 0.000 2.283 40 L HA 0.620 4.959 4.340 -0.000 0.000 0.259 40 L C -0.226 176.665 176.870 0.036 0.000 1.027 40 L CA -0.949 53.916 54.840 0.041 0.000 0.828 40 L CB 1.759 43.851 42.059 0.055 0.000 1.380 40 L HN -0.052 nan 8.230 nan 0.000 0.425 41 S N 1.067 116.796 115.700 0.049 0.000 2.594 41 S HA 0.485 4.955 4.470 -0.000 0.000 0.322 41 S C -0.907 173.737 174.600 0.073 0.000 1.085 41 S CA -0.420 57.808 58.200 0.046 0.000 1.116 41 S CB 0.139 63.360 63.200 0.035 0.000 0.979 41 S HN 0.427 nan 8.310 nan 0.000 0.465 42 L N 5.407 126.670 121.223 0.067 0.000 2.385 42 L HA 0.460 4.800 4.340 -0.000 0.000 0.285 42 L C 0.267 177.199 176.870 0.104 0.000 1.125 42 L CA 0.490 55.387 54.840 0.096 0.000 0.890 42 L CB 0.361 42.456 42.059 0.059 0.000 1.251 42 L HN 0.590 nan 8.230 nan 0.000 0.445 43 D N 3.646 124.128 120.400 0.137 0.000 2.360 43 D HA 0.050 4.690 4.640 -0.000 0.000 0.210 43 D C -0.868 175.558 176.300 0.209 0.000 1.047 43 D CA 0.739 54.816 54.000 0.128 0.000 0.854 43 D CB 0.272 41.127 40.800 0.093 0.000 0.936 43 D HN 0.452 nan 8.370 nan 0.000 0.514 44 Y N 0.331 120.684 120.300 0.089 0.000 2.376 44 Y HA 0.327 4.877 4.550 -0.000 0.000 0.321 44 Y C -1.789 174.235 175.900 0.207 0.000 1.189 44 Y CA -0.798 57.364 58.100 0.102 0.000 1.069 44 Y CB 1.169 39.657 38.460 0.046 0.000 1.292 44 Y HN -0.108 nan 8.280 nan 0.000 0.430 45 H N 5.486 124.334 119.070 -0.370 0.000 3.298 45 H HA 0.213 4.769 4.556 -0.000 0.000 0.328 45 H C -0.400 174.736 175.328 -0.319 0.000 1.278 45 H CA -0.214 55.721 56.048 -0.189 0.000 1.609 45 H CB 1.236 30.927 29.762 -0.119 0.000 2.082 45 H HN 0.985 nan 8.280 nan 0.000 0.465 46 E N 1.578 121.594 120.200 -0.307 0.000 2.204 46 E HA -0.099 4.251 4.350 -0.000 0.000 0.195 46 E C 1.227 177.742 176.600 -0.140 0.000 0.990 46 E CA 1.798 58.028 56.400 -0.284 0.000 0.821 46 E CB 0.510 30.058 29.700 -0.254 0.000 0.750 46 E HN 0.561 nan 8.360 nan 0.000 0.477 47 T N 0.880 115.425 114.554 -0.015 0.000 2.821 47 T HA -0.087 4.263 4.350 -0.000 0.000 0.267 47 T C 1.952 176.650 174.700 -0.003 0.000 1.046 47 T CA 1.334 63.440 62.100 0.011 0.000 1.139 47 T CB -0.086 68.863 68.868 0.136 0.000 0.871 47 T HN 0.360 nan 8.240 nan 0.000 0.454 48 I N -1.538 119.033 120.570 0.001 0.000 4.327 48 I HA 0.414 4.583 4.170 -0.000 0.000 0.331 48 I C 0.594 176.667 176.117 -0.073 0.000 1.348 48 I CA -0.740 60.509 61.300 -0.086 0.000 1.152 48 I CB -0.112 37.776 38.000 -0.188 0.000 1.151 48 I HN 0.074 nan 8.210 nan 0.000 0.410 49 M N 0.982 120.543 119.600 -0.066 0.000 2.240 49 M HA 0.540 5.020 4.480 -0.000 0.000 0.333 49 M C 1.139 177.409 176.300 -0.051 0.000 1.110 49 M CA 0.654 55.913 55.300 -0.067 0.000 1.173 49 M CB 1.260 33.797 32.600 -0.105 0.000 1.458 49 M HN 0.074 nan 8.290 nan 0.000 0.458 50 A N 3.051 125.852 122.820 -0.032 0.000 1.897 50 A HA 0.318 4.638 4.320 -0.000 0.000 0.215 50 A C 1.326 178.902 177.584 -0.013 0.000 1.181 50 A CA 1.117 53.142 52.037 -0.021 0.000 0.620 50 A CB -0.819 18.174 19.000 -0.013 0.000 0.821 50 A HN 1.022 nan 8.150 nan 0.000 0.443 51 A N -0.694 122.123 122.820 -0.006 0.000 2.386 51 A HA 0.607 4.927 4.320 -0.000 0.000 0.248 51 A C 0.333 177.921 177.584 0.006 0.000 1.082 51 A CA 0.340 52.383 52.037 0.010 0.000 0.789 51 A CB 0.012 19.031 19.000 0.031 0.000 1.025 51 A HN 1.495 nan 8.150 nan 0.000 0.490 52 A N 0.320 123.150 122.820 0.017 0.000 2.485 52 A HA 0.890 5.210 4.320 -0.000 0.000 0.292 52 A C 0.858 178.466 177.584 0.039 0.000 1.147 52 A CA 0.239 52.289 52.037 0.021 0.000 0.750 52 A CB 0.427 19.432 19.000 0.009 0.000 1.331 52 A HN 2.831 nan 8.150 nan 0.000 0.419 53 G N 0.444 109.272 108.800 0.046 0.000 2.614 53 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.303 53 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.303 53 G C 0.506 175.444 174.900 0.063 0.000 1.270 53 G CA 0.952 46.082 45.100 0.051 0.000 0.988 53 G HN 0.796 nan 8.290 nan 0.000 0.551 54 D N 0.588 121.018 120.400 0.050 0.000 2.149 54 D HA -0.012 4.628 4.640 -0.000 0.000 0.198 54 D C 2.783 179.113 176.300 0.051 0.000 0.990 54 D CA 2.225 56.254 54.000 0.049 0.000 0.839 54 D CB -0.726 40.096 40.800 0.036 0.000 0.948 54 D HN 0.779 nan 8.370 nan 0.000 0.460 55 A N 0.998 123.847 122.820 0.048 0.000 1.898 55 A HA -0.019 4.301 4.320 -0.000 0.000 0.216 55 A C 2.338 179.966 177.584 0.074 0.000 1.181 55 A CA 2.062 54.128 52.037 0.048 0.000 0.620 55 A CB -0.597 18.425 19.000 0.037 0.000 0.819 55 A HN 0.239 nan 8.150 nan 0.000 0.442 56 A N -0.084 122.794 122.820 0.097 0.000 1.902 56 A HA -0.172 4.148 4.320 -0.000 0.000 0.217 56 A C 1.931 179.650 177.584 0.226 0.000 1.181 56 A CA 1.595 53.738 52.037 0.178 0.000 0.623 56 A CB -0.534 18.565 19.000 0.165 0.000 0.818 56 A HN 0.624 nan 8.150 nan 0.000 0.443 57 E N -0.263 120.017 120.200 0.134 0.000 2.110 57 E HA -0.117 4.232 4.350 -0.000 0.000 0.193 57 E C 2.308 178.912 176.600 0.007 0.000 0.988 57 E CA 0.900 57.334 56.400 0.058 0.000 0.804 57 E CB -0.279 29.450 29.700 0.049 0.000 0.745 57 E HN 0.621 nan 8.360 nan 0.000 0.458 58 A N 1.640 124.478 122.820 0.030 0.000 1.898 58 A HA -0.085 4.235 4.320 -0.000 0.000 0.216 58 A C 2.421 180.012 177.584 0.011 0.000 1.181 58 A CA 1.576 53.620 52.037 0.012 0.000 0.620 58 A CB -0.562 18.452 19.000 0.022 0.000 0.819 58 A HN 0.283 nan 8.150 nan 0.000 0.442 59 A N -0.397 122.455 122.820 0.054 0.000 1.908 59 A HA -0.085 4.235 4.320 -0.000 0.000 0.218 59 A C 2.128 179.727 177.584 0.026 0.000 1.181 59 A CA 1.823 53.905 52.037 0.075 0.000 0.627 59 A CB -0.660 18.430 19.000 0.150 0.000 0.818 59 A HN 0.654 nan 8.150 nan 0.000 0.445 60 L N 0.131 121.324 121.223 -0.051 0.000 2.012 60 L HA -0.178 4.162 4.340 -0.000 0.000 0.210 60 L C 2.343 179.059 176.870 -0.257 0.000 1.073 60 L CA 2.855 57.494 54.840 -0.334 0.000 0.748 60 L CB -0.818 40.817 42.059 -0.707 0.000 0.891 60 L HN 0.609 nan 8.230 nan 0.000 0.431 61 E N -0.937 119.159 120.200 -0.173 0.000 2.085 61 E HA -0.315 4.034 4.350 -0.000 0.000 0.194 61 E C 2.258 178.794 176.600 -0.107 0.000 0.994 61 E CA 1.766 58.084 56.400 -0.136 0.000 0.801 61 E CB -0.348 29.300 29.700 -0.085 0.000 0.743 61 E HN 0.661 nan 8.360 nan 0.000 0.453 62 Q N -0.345 119.412 119.800 -0.070 0.000 2.061 62 Q HA -0.226 4.114 4.340 -0.000 0.000 0.204 62 Q C 2.110 178.076 176.000 -0.056 0.000 0.984 62 Q CA 1.829 57.609 55.803 -0.038 0.000 0.846 62 Q CB -0.303 28.430 28.738 -0.008 0.000 0.902 62 Q HN 0.412 nan 8.270 nan 0.000 0.421 63 A N 0.150 122.908 122.820 -0.104 0.000 1.898 63 A HA -0.129 4.191 4.320 -0.000 0.000 0.216 63 A C 2.151 179.550 177.584 -0.308 0.000 1.181 63 A CA 1.610 53.557 52.037 -0.150 0.000 0.620 63 A CB -0.861 18.043 19.000 -0.161 0.000 0.819 63 A HN 0.447 nan 8.150 nan 0.000 0.442 64 V N -2.181 117.473 119.914 -0.433 0.000 2.548 64 V HA -0.089 4.031 4.120 -0.000 0.000 0.249 64 V C 1.232 177.264 176.094 -0.104 0.000 1.055 64 V CA 2.065 64.016 62.300 -0.581 0.000 1.065 64 V CB -0.901 30.648 31.823 -0.455 0.000 0.681 64 V HN 0.434 nan 8.190 nan 0.000 0.462 65 N N 1.113 119.780 118.700 -0.055 0.000 2.322 65 N HA 0.128 4.868 4.740 -0.000 0.000 0.194 65 N C 0.795 176.337 175.510 0.053 0.000 1.126 65 N CA 0.770 53.831 53.050 0.018 0.000 0.845 65 N CB 0.290 38.773 38.487 -0.006 0.000 0.976 65 N HN 0.633 nan 8.380 nan 0.000 0.475 66 S N 1.541 117.289 115.700 0.080 0.000 2.531 66 S HA 0.192 4.662 4.470 -0.000 0.000 0.279 66 S C -1.360 173.306 174.600 0.110 0.000 1.305 66 S CA -1.066 57.203 58.200 0.115 0.000 1.058 66 S CB 1.201 64.502 63.200 0.169 0.000 0.899 66 S HN -0.050 nan 8.310 nan 0.000 0.493 67 P HA -0.110 nan 4.420 nan 0.000 0.221 67 P C 0.784 178.024 177.300 -0.100 0.000 1.145 67 P CA 1.189 64.251 63.100 -0.064 0.000 0.795 67 P CB -0.079 31.526 31.700 -0.159 0.000 0.775 68 H N -1.211 117.898 119.070 0.065 0.000 2.555 68 H HA 0.185 4.741 4.556 -0.000 0.000 0.269 68 H C 1.311 176.693 175.328 0.089 0.000 0.988 68 H CA 1.038 57.125 56.048 0.065 0.000 1.178 68 H CB -0.338 29.461 29.762 0.063 0.000 1.373 68 H HN 0.135 nan 8.280 nan 0.000 0.588 69 G N 1.155 110.087 108.800 0.219 0.000 2.758 69 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.686 69 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.686 69 G C -0.692 174.387 174.900 0.299 0.000 1.389 69 G CA -0.211 45.009 45.100 0.199 0.000 0.845 69 G HN 0.427 nan 8.290 nan 0.000 0.572 70 F N -1.638 118.357 119.950 0.075 0.000 2.668 70 F HA 0.833 5.360 4.527 -0.000 0.000 0.309 70 F C -0.518 175.318 175.800 0.059 0.000 1.117 70 F CA -2.051 55.991 58.000 0.071 0.000 0.951 70 F CB 1.030 40.064 39.000 0.056 0.000 1.323 70 F HN 0.563 nan 8.300 nan 0.000 0.451 71 I N 2.549 123.192 120.570 0.121 0.000 2.353 71 I HA 0.664 4.834 4.170 -0.000 0.000 0.293 71 I C -0.019 176.196 176.117 0.164 0.000 0.992 71 I CA -0.926 60.378 61.300 0.007 0.000 1.268 71 I CB 1.618 39.648 38.000 0.051 0.000 1.387 71 I HN 0.909 nan 8.210 nan 0.000 0.478 72 A N 6.395 129.242 122.820 0.045 0.000 2.305 72 A HA 0.765 5.084 4.320 -0.000 0.000 0.322 72 A C -0.661 176.906 177.584 -0.028 0.000 1.187 72 A CA -0.490 51.624 52.037 0.129 0.000 0.825 72 A CB 1.078 20.167 19.000 0.148 0.000 1.164 72 A HN 0.461 nan 8.150 nan 0.000 0.498 73 V N 3.207 123.067 119.914 -0.090 0.000 2.448 73 V HA 0.461 4.581 4.120 -0.000 0.000 0.295 73 V C -0.452 175.355 176.094 -0.479 0.000 1.025 73 V CA -0.453 61.676 62.300 -0.285 0.000 0.859 73 V CB 1.493 33.109 31.823 -0.345 0.000 0.988 73 V HN 0.648 nan 8.190 nan 0.000 0.431 74 V N 4.251 123.957 119.914 -0.347 0.000 2.448 74 V HA 0.504 4.624 4.120 -0.000 0.000 0.295 74 V C -0.175 175.765 176.094 -0.257 0.000 1.025 74 V CA -0.613 61.510 62.300 -0.295 0.000 0.859 74 V CB 1.825 33.565 31.823 -0.137 0.000 0.988 74 V HN 0.956 nan 8.190 nan 0.000 0.431 75 E N 3.102 123.143 120.200 -0.264 0.000 2.183 75 E HA 0.652 5.002 4.350 -0.000 0.000 0.271 75 E C 0.035 176.626 176.600 -0.015 0.000 0.919 75 E CA 0.246 56.591 56.400 -0.091 0.000 0.781 75 E CB 1.842 31.535 29.700 -0.013 0.000 1.140 75 E HN 1.169 nan 8.360 nan 0.000 0.402 76 G N 1.827 110.639 108.800 0.020 0.000 2.690 76 G HA2 0.013 3.973 3.960 -0.000 0.000 0.686 76 G HA3 0.013 3.973 3.960 -0.000 0.000 0.686 76 G C 0.034 174.952 174.900 0.030 0.000 1.277 76 G CA -0.632 44.495 45.100 0.046 0.000 0.799 76 G HN 0.771 nan 8.290 nan 0.000 0.613 77 G N -1.056 107.769 108.800 0.041 0.000 2.537 77 G HA2 0.637 4.597 3.960 -0.000 0.000 0.273 77 G HA3 0.637 4.597 3.960 -0.000 0.000 0.273 77 G C 0.117 175.044 174.900 0.045 0.000 1.189 77 G CA -0.767 44.357 45.100 0.040 0.000 0.881 77 G HN 0.972 nan 8.290 nan 0.000 0.535 78 I N 1.950 122.548 120.570 0.047 0.000 2.328 78 I HA 0.236 4.406 4.170 -0.000 0.000 0.287 78 I C -2.108 174.047 176.117 0.062 0.000 1.012 78 I CA -2.044 59.289 61.300 0.056 0.000 1.195 78 I CB 2.319 40.352 38.000 0.055 0.000 1.350 78 I HN 0.191 nan 8.210 nan 0.000 0.464 79 P HA 0.102 nan 4.420 nan 0.000 0.276 79 P C 0.575 177.938 177.300 0.106 0.000 1.253 79 P CA -0.140 63.013 63.100 0.089 0.000 0.766 79 P CB 0.758 32.536 31.700 0.131 0.000 0.845 80 T N -0.626 113.985 114.554 0.096 0.000 2.975 80 T HA 0.372 4.722 4.350 -0.000 0.000 0.257 80 T C 0.827 175.588 174.700 0.101 0.000 1.003 80 T CA -0.094 62.059 62.100 0.089 0.000 0.932 80 T CB -0.087 68.820 68.868 0.066 0.000 1.087 80 T HN 0.348 nan 8.240 nan 0.000 0.512 81 A N 1.165 124.070 122.820 0.141 0.000 2.466 81 A HA 0.624 4.944 4.320 -0.000 0.000 0.238 81 A C 1.490 179.179 177.584 0.175 0.000 1.074 81 A CA 0.171 52.309 52.037 0.168 0.000 0.774 81 A CB -1.020 18.110 19.000 0.217 0.000 1.015 81 A HN 1.781 nan 8.150 nan 0.000 0.498 82 A N 1.258 124.141 122.820 0.105 0.000 2.783 82 A HA -0.187 4.133 4.320 -0.000 0.000 0.292 82 A C 0.834 178.412 177.584 -0.009 0.000 1.495 82 A CA 1.623 53.672 52.037 0.021 0.000 0.787 82 A CB -2.375 16.581 19.000 -0.073 0.000 1.017 82 A HN 2.458 nan 8.150 nan 0.000 0.516 83 N N -3.271 115.442 118.700 0.021 0.000 2.776 83 N HA -0.065 4.675 4.740 -0.000 0.000 0.250 83 N C 1.510 177.032 175.510 0.020 0.000 1.112 83 N CA 2.760 55.819 53.050 0.013 0.000 0.733 83 N CB -1.307 37.177 38.487 -0.005 0.000 1.097 83 N HN 2.472 nan 8.380 nan 0.000 0.558 84 G N -0.920 107.908 108.800 0.046 0.000 2.159 84 G HA2 -0.349 3.610 3.960 -0.000 0.000 0.256 84 G HA3 -0.349 3.610 3.960 -0.000 0.000 0.256 84 G C 0.895 175.818 174.900 0.038 0.000 0.977 84 G CA 0.612 45.752 45.100 0.066 0.000 0.652 84 G HN 0.945 nan 8.290 nan 0.000 0.531 85 I N -3.050 117.490 120.570 -0.050 0.000 3.001 85 I HA 0.208 4.377 4.170 -0.000 0.000 0.268 85 I C 1.949 177.983 176.117 -0.137 0.000 1.267 85 I CA 0.533 61.759 61.300 -0.122 0.000 1.472 85 I CB -0.597 37.278 38.000 -0.208 0.000 1.089 85 I HN 0.124 nan 8.210 nan 0.000 0.468 86 Y N 2.216 122.523 120.300 0.012 0.000 2.571 86 Y HA 0.360 4.910 4.550 -0.000 0.000 0.294 86 Y C 1.557 177.466 175.900 0.016 0.000 1.141 86 Y CA 0.213 58.319 58.100 0.010 0.000 1.308 86 Y CB -0.213 38.250 38.460 0.006 0.000 1.002 86 Y HN 0.296 nan 8.280 nan 0.000 0.551 87 G N 0.374 109.261 108.800 0.144 0.000 2.744 87 G HA2 0.574 4.534 3.960 -0.000 0.000 0.286 87 G HA3 0.574 4.534 3.960 -0.000 0.000 0.286 87 G C -1.095 173.852 174.900 0.079 0.000 1.497 87 G CA -0.802 44.362 45.100 0.106 0.000 1.070 87 G HN -0.050 nan 8.290 nan 0.000 0.539 88 K N 1.174 121.613 120.400 0.066 0.000 2.426 88 K HA 0.701 5.021 4.320 -0.000 0.000 0.251 88 K C -1.195 175.449 176.600 0.074 0.000 0.941 88 K CA -0.910 55.415 56.287 0.063 0.000 0.808 88 K CB 3.402 35.918 32.500 0.027 0.000 1.265 88 K HN 0.267 nan 8.250 nan 0.000 0.432 89 V N 1.342 121.317 119.914 0.102 0.000 2.588 89 V HA 0.453 4.573 4.120 -0.000 0.000 0.304 89 V C 0.202 176.388 176.094 0.152 0.000 1.042 89 V CA -0.573 61.797 62.300 0.117 0.000 0.877 89 V CB 1.238 33.145 31.823 0.139 0.000 0.996 89 V HN 1.032 nan 8.190 nan 0.000 0.425 90 A N 4.261 127.149 122.820 0.115 0.000 2.832 90 A HA -0.273 4.047 4.320 -0.000 0.000 0.280 90 A C 1.151 178.717 177.584 -0.030 0.000 1.464 90 A CA 1.286 53.395 52.037 0.119 0.000 0.804 90 A CB -2.251 16.898 19.000 0.247 0.000 1.020 90 A HN 1.610 nan 8.150 nan 0.000 0.563 91 N N -1.627 117.029 118.700 -0.073 0.000 2.714 91 N HA -0.236 4.504 4.740 -0.000 0.000 0.250 91 N C -0.154 175.155 175.510 -0.336 0.000 1.117 91 N CA 1.254 54.196 53.050 -0.180 0.000 0.719 91 N CB -0.830 37.533 38.487 -0.207 0.000 1.081 91 N HN 0.906 nan 8.380 nan 0.000 0.557 92 H N 0.043 119.121 119.070 0.014 0.000 2.529 92 H HA 0.229 4.785 4.556 -0.000 0.000 0.348 92 H C 0.444 175.783 175.328 0.019 0.000 1.152 92 H CA 0.088 56.143 56.048 0.012 0.000 1.202 92 H CB 1.582 31.350 29.762 0.010 0.000 1.562 92 H HN 0.168 nan 8.280 nan 0.000 0.515 93 T N -0.814 113.818 114.554 0.129 0.000 2.898 93 T HA 0.107 4.457 4.350 -0.000 0.000 0.301 93 T C 1.659 176.418 174.700 0.098 0.000 1.049 93 T CA -0.672 61.481 62.100 0.089 0.000 1.095 93 T CB 0.937 69.844 68.868 0.065 0.000 0.976 93 T HN 0.524 nan 8.240 nan 0.000 0.539 94 M N 1.027 120.680 119.600 0.088 0.000 2.149 94 M HA -0.028 4.452 4.480 -0.000 0.000 0.261 94 M C 2.279 178.620 176.300 0.068 0.000 1.064 94 M CA 1.397 56.746 55.300 0.081 0.000 1.102 94 M CB -0.568 32.083 32.600 0.084 0.000 1.369 94 M HN 0.630 nan 8.290 nan 0.000 0.408 95 L N 0.281 121.547 121.223 0.072 0.000 1.990 95 L HA -0.308 4.032 4.340 -0.000 0.000 0.213 95 L C 2.142 179.050 176.870 0.064 0.000 1.072 95 L CA 2.086 56.968 54.840 0.070 0.000 0.755 95 L CB -0.488 41.616 42.059 0.076 0.000 0.889 95 L HN 0.344 nan 8.230 nan 0.000 0.432 96 D N -0.136 120.302 120.400 0.063 0.000 2.097 96 D HA -0.207 4.433 4.640 -0.000 0.000 0.195 96 D C 2.128 178.442 176.300 0.024 0.000 0.989 96 D CA 1.528 55.560 54.000 0.053 0.000 0.827 96 D CB -0.113 40.730 40.800 0.072 0.000 0.966 96 D HN 0.394 nan 8.370 nan 0.000 0.456 97 I N -0.157 120.427 120.570 0.023 0.000 2.179 97 I HA -0.302 3.868 4.170 -0.000 0.000 0.242 97 I C 2.548 178.659 176.117 -0.010 0.000 1.088 97 I CA 0.763 62.052 61.300 -0.017 0.000 1.357 97 I CB -0.275 37.724 38.000 -0.002 0.000 1.051 97 I HN 0.202 nan 8.210 nan 0.000 0.409 98 C N -0.049 119.259 119.300 0.014 0.000 2.440 98 C HA -0.096 4.364 4.460 -0.000 0.000 0.278 98 C C 3.177 178.169 174.990 0.004 0.000 1.295 98 C CA 0.989 60.014 59.018 0.012 0.000 1.738 98 C CB -0.859 26.892 27.740 0.019 0.000 1.987 98 C HN 0.478 nan 8.230 nan 0.000 0.492 99 S N 0.225 115.931 115.700 0.011 0.000 2.399 99 S HA -0.131 4.339 4.470 -0.000 0.000 0.231 99 S C 1.990 176.587 174.600 -0.005 0.000 1.022 99 S CA 1.214 59.415 58.200 0.001 0.000 0.983 99 S CB -0.226 62.995 63.200 0.036 0.000 0.803 99 S HN 0.634 nan 8.310 nan 0.000 0.480 100 R N 0.069 120.567 120.500 -0.003 0.000 2.100 100 R HA 0.241 4.580 4.340 -0.000 0.000 0.220 100 R C 2.026 178.331 176.300 0.009 0.000 1.091 100 R CA 0.810 56.905 56.100 -0.008 0.000 0.986 100 R CB -0.172 30.109 30.300 -0.033 0.000 0.888 100 R HN 0.381 nan 8.270 nan 0.000 0.444 101 I N 0.510 121.089 120.570 0.015 0.000 2.429 101 I HA -0.156 4.014 4.170 -0.000 0.000 0.247 101 I C 2.065 178.269 176.117 0.145 0.000 1.099 101 I CA 0.763 62.110 61.300 0.078 0.000 1.422 101 I CB -0.045 37.969 38.000 0.024 0.000 1.112 101 I HN 0.073 nan 8.210 nan 0.000 0.430 102 L N 0.954 122.217 121.223 0.067 0.000 2.083 102 L HA -0.119 4.221 4.340 -0.000 0.000 0.209 102 L C -0.402 176.460 176.870 -0.014 0.000 1.083 102 L CA 1.399 56.259 54.840 0.034 0.000 0.752 102 L CB -1.964 40.090 42.059 -0.007 0.000 0.899 102 L HN 0.183 nan 8.230 nan 0.000 0.433 103 P HA -0.156 nan 4.420 nan 0.000 0.225 103 P C 1.032 178.310 177.300 -0.036 0.000 1.148 103 P CA 1.249 64.325 63.100 -0.040 0.000 0.779 103 P CB 0.006 31.684 31.700 -0.036 0.000 0.780 104 K N -1.105 119.301 120.400 0.009 0.000 2.400 104 K HA 0.232 4.552 4.320 -0.000 0.000 0.194 104 K C 0.972 177.433 176.600 -0.232 0.000 1.033 104 K CA -0.150 56.146 56.287 0.014 0.000 1.021 104 K CB 0.067 32.687 32.500 0.199 0.000 0.808 104 K HN 0.069 nan 8.250 nan 0.000 0.505 105 A N 1.284 123.833 122.820 -0.453 0.000 2.386 105 A HA 0.026 4.346 4.320 -0.000 0.000 0.248 105 A C 0.941 178.218 177.584 -0.511 0.000 1.082 105 A CA -0.294 51.139 52.037 -1.007 0.000 0.789 105 A CB 0.467 19.031 19.000 -0.726 0.000 1.025 105 A HN 0.067 nan 8.150 nan 0.000 0.490 106 Q N -0.249 119.268 119.800 -0.471 0.000 2.230 106 Q HA 0.150 4.490 4.340 -0.000 0.000 0.202 106 Q C 0.494 176.406 176.000 -0.148 0.000 0.963 106 Q CA 1.439 57.130 55.803 -0.187 0.000 0.866 106 Q CB -0.219 28.487 28.738 -0.053 0.000 0.931 106 Q HN 0.906 nan 8.270 nan 0.000 0.452 107 A N -0.532 122.133 122.820 -0.260 0.000 2.589 107 A HA 0.599 4.919 4.320 -0.000 0.000 0.296 107 A C -1.335 176.079 177.584 -0.284 0.000 1.062 107 A CA -0.590 51.254 52.037 -0.322 0.000 0.686 107 A CB 1.689 20.279 19.000 -0.683 0.000 1.282 107 A HN -0.075 nan 8.150 nan 0.000 0.404 108 V N 2.336 122.116 119.914 -0.224 0.000 2.531 108 V HA 0.520 4.640 4.120 -0.000 0.000 0.301 108 V C -0.584 175.423 176.094 -0.145 0.000 1.034 108 V CA -0.229 61.975 62.300 -0.160 0.000 0.865 108 V CB 1.546 33.299 31.823 -0.118 0.000 0.995 108 V HN 0.713 nan 8.190 nan 0.000 0.424 109 I N 3.759 124.253 120.570 -0.126 0.000 2.389 109 I HA 0.664 4.834 4.170 -0.000 0.000 0.288 109 I C 0.360 176.429 176.117 -0.079 0.000 0.999 109 I CA -0.631 60.613 61.300 -0.092 0.000 1.129 109 I CB 1.890 39.843 38.000 -0.078 0.000 1.288 109 I HN 0.683 nan 8.210 nan 0.000 0.444 110 A N 6.599 129.379 122.820 -0.066 0.000 2.269 110 A HA 0.407 4.727 4.320 -0.000 0.000 0.302 110 A C -1.222 176.351 177.584 -0.017 0.000 1.266 110 A CA -0.162 51.830 52.037 -0.075 0.000 0.894 110 A CB 0.089 19.018 19.000 -0.118 0.000 1.147 110 A HN 0.603 nan 8.150 nan 0.000 0.537 111 Y N 2.543 122.754 120.300 -0.147 0.000 2.334 111 Y HA 0.511 5.061 4.550 -0.000 0.000 0.336 111 Y C 0.499 176.368 175.900 -0.052 0.000 0.960 111 Y CA 0.299 58.347 58.100 -0.086 0.000 1.164 111 Y CB 0.936 39.351 38.460 -0.075 0.000 1.155 111 Y HN 1.561 nan 8.280 nan 0.000 0.478 112 G N 3.194 111.728 108.800 -0.444 0.000 2.675 112 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.686 112 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.686 112 G C 0.434 175.215 174.900 -0.198 0.000 1.215 112 G CA -0.378 44.518 45.100 -0.340 0.000 0.777 112 G HN 0.645 nan 8.290 nan 0.000 0.638 113 T N 0.370 114.874 114.554 -0.083 0.000 2.803 113 T HA -0.203 4.147 4.350 -0.000 0.000 0.269 113 T C 2.594 177.335 174.700 0.068 0.000 1.052 113 T CA 2.349 64.454 62.100 0.007 0.000 1.136 113 T CB -0.358 68.681 68.868 0.285 0.000 0.864 113 T HN 0.744 nan 8.240 nan 0.000 0.467 114 C N 1.550 120.908 119.300 0.097 0.000 2.436 114 C HA 0.054 4.514 4.460 -0.000 0.000 0.277 114 C C 3.218 178.217 174.990 0.016 0.000 1.241 114 C CA 0.465 59.538 59.018 0.092 0.000 1.721 114 C CB -1.404 26.387 27.740 0.085 0.000 2.043 114 C HN 0.653 nan 8.230 nan 0.000 0.472 115 A N 0.913 123.706 122.820 -0.045 0.000 1.968 115 A HA -0.115 4.205 4.320 -0.000 0.000 0.217 115 A C 2.252 179.754 177.584 -0.137 0.000 1.169 115 A CA 2.276 54.272 52.037 -0.070 0.000 0.638 115 A CB -0.966 17.986 19.000 -0.079 0.000 0.812 115 A HN 0.707 nan 8.150 nan 0.000 0.446 116 T N -3.666 110.712 114.554 -0.293 0.000 2.770 116 T HA 0.013 4.363 4.350 -0.000 0.000 0.263 116 T C 1.058 175.524 174.700 -0.390 0.000 1.039 116 T CA 1.377 63.146 62.100 -0.551 0.000 1.142 116 T CB -0.343 67.828 68.868 -1.162 0.000 0.868 116 T HN 0.261 nan 8.240 nan 0.000 0.435 117 F N 0.612 120.588 119.950 0.043 0.000 2.798 117 F HA 0.635 5.162 4.527 -0.000 0.000 0.328 117 F C 1.901 177.746 175.800 0.075 0.000 1.098 117 F CA -0.753 57.282 58.000 0.058 0.000 1.172 117 F CB 0.482 39.528 39.000 0.077 0.000 1.072 117 F HN 0.486 nan 8.300 nan 0.000 0.555 118 G N -0.232 108.686 108.800 0.198 0.000 2.424 118 G HA2 0.093 4.053 3.960 -0.000 0.000 0.207 118 G HA3 0.093 4.053 3.960 -0.000 0.000 0.207 118 G C 1.054 176.043 174.900 0.147 0.000 1.061 118 G CA 0.088 45.275 45.100 0.146 0.000 0.657 118 G HN 1.042 nan 8.290 nan 0.000 0.508 119 G N -1.000 107.950 108.800 0.250 0.000 2.575 119 G HA2 -0.030 3.929 3.960 -0.000 0.000 0.267 119 G HA3 -0.030 3.929 3.960 -0.000 0.000 0.267 119 G C 1.370 176.341 174.900 0.118 0.000 1.264 119 G CA 2.121 47.423 45.100 0.337 0.000 0.935 119 G HN 1.756 nan 8.290 nan 0.000 0.568 120 V N 1.674 121.530 119.914 -0.097 0.000 2.343 120 V HA -0.144 3.976 4.120 -0.000 0.000 0.247 120 V C 2.950 178.743 176.094 -0.502 0.000 1.051 120 V CA 3.233 65.012 62.300 -0.867 0.000 1.036 120 V CB -0.491 30.796 31.823 -0.893 0.000 0.654 120 V HN 0.891 nan 8.190 nan 0.000 0.451 121 Q N 0.249 119.903 119.800 -0.245 0.000 2.436 121 Q HA 0.039 4.379 4.340 -0.000 0.000 0.209 121 Q C 1.817 177.735 176.000 -0.137 0.000 0.965 121 Q CA 1.541 57.234 55.803 -0.184 0.000 0.910 121 Q CB -0.504 28.164 28.738 -0.118 0.000 0.980 121 Q HN 0.641 nan 8.270 nan 0.000 0.491 122 A N 0.887 123.654 122.820 -0.089 0.000 2.218 122 A HA 0.487 4.806 4.320 -0.000 0.000 0.209 122 A C 1.200 178.761 177.584 -0.040 0.000 1.168 122 A CA 0.337 52.353 52.037 -0.036 0.000 0.804 122 A CB -0.216 18.805 19.000 0.034 0.000 0.834 122 A HN 0.447 nan 8.150 nan 0.000 0.482 123 A N 0.620 123.381 122.820 -0.098 0.000 2.466 123 A HA 0.366 4.686 4.320 -0.000 0.000 0.238 123 A C 0.339 177.878 177.584 -0.075 0.000 1.074 123 A CA -0.253 51.741 52.037 -0.073 0.000 0.774 123 A CB -0.019 18.892 19.000 -0.148 0.000 1.015 123 A HN 0.485 nan 8.150 nan 0.000 0.498 124 K N 1.736 122.108 120.400 -0.045 0.000 2.524 124 K HA 0.109 4.429 4.320 -0.000 0.000 0.279 124 K C -1.649 174.914 176.600 -0.062 0.000 0.993 124 K CA -0.330 55.930 56.287 -0.046 0.000 1.030 124 K CB 0.329 32.810 32.500 -0.032 0.000 0.891 124 K HN 0.536 nan 8.250 nan 0.000 0.488 125 P HA 0.006 nan 4.420 nan 0.000 0.254 125 P C -0.920 176.343 177.300 -0.062 0.000 1.494 125 P CA -0.097 62.972 63.100 -0.052 0.000 0.961 125 P CB -0.162 31.510 31.700 -0.046 0.000 1.493 126 N N 1.609 120.262 118.700 -0.079 0.000 2.642 126 N HA -0.125 4.615 4.740 -0.000 0.000 0.269 126 N C -1.367 174.074 175.510 -0.114 0.000 1.073 126 N CA -0.314 52.682 53.050 -0.090 0.000 0.748 126 N CB 0.098 38.552 38.487 -0.054 0.000 0.894 126 N HN 0.156 nan 8.380 nan 0.000 0.548 127 P HA -0.138 nan 4.420 nan 0.000 0.220 127 P C 1.074 178.158 177.300 -0.359 0.000 1.148 127 P CA 1.544 64.517 63.100 -0.212 0.000 0.803 127 P CB -0.057 31.505 31.700 -0.229 0.000 0.782 128 T N -5.482 108.840 114.554 -0.386 0.000 3.105 128 T HA 0.390 4.740 4.350 -0.000 0.000 0.253 128 T C 1.362 176.004 174.700 -0.096 0.000 1.047 128 T CA 0.265 62.096 62.100 -0.448 0.000 0.944 128 T CB -0.968 67.644 68.868 -0.426 0.000 1.016 128 T HN 0.208 nan 8.240 nan 0.000 0.544 129 G N 1.833 110.594 108.800 -0.066 0.000 2.321 129 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.287 129 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.287 129 G C 0.392 175.300 174.900 0.014 0.000 1.018 129 G CA -0.044 45.054 45.100 -0.004 0.000 0.855 129 G HN 1.308 nan 8.290 nan 0.000 0.507 130 A N -0.489 122.330 122.820 -0.002 0.000 2.580 130 A HA 0.459 4.779 4.320 -0.000 0.000 0.244 130 A C 0.768 178.372 177.584 0.035 0.000 1.045 130 A CA 1.062 53.109 52.037 0.015 0.000 0.761 130 A CB 0.223 19.219 19.000 -0.006 0.000 0.962 130 A HN 0.628 nan 8.150 nan 0.000 0.512 131 K N 1.834 122.264 120.400 0.050 0.000 2.435 131 K HA 0.548 4.868 4.320 -0.000 0.000 0.251 131 K C 0.479 177.119 176.600 0.066 0.000 0.954 131 K CA -0.406 55.919 56.287 0.064 0.000 0.820 131 K CB 2.099 34.638 32.500 0.065 0.000 1.292 131 K HN 0.810 nan 8.250 nan 0.000 0.436 132 G N 0.231 109.081 108.800 0.084 0.000 2.664 132 G HA2 0.087 4.047 3.960 -0.000 0.000 0.242 132 G HA3 0.087 4.047 3.960 -0.000 0.000 0.242 132 G C 1.049 175.973 174.900 0.041 0.000 1.225 132 G CA -0.558 44.579 45.100 0.061 0.000 0.849 132 G HN 0.312 nan 8.290 nan 0.000 0.581 133 V N 1.285 121.203 119.914 0.006 0.000 2.295 133 V HA -0.206 3.914 4.120 -0.000 0.000 0.246 133 V C 2.695 178.793 176.094 0.008 0.000 1.049 133 V CA 2.048 64.347 62.300 -0.001 0.000 1.024 133 V CB -0.494 31.311 31.823 -0.031 0.000 0.648 133 V HN 0.662 nan 8.190 nan 0.000 0.447 134 N N 0.083 118.789 118.700 0.010 0.000 2.188 134 N HA -0.161 4.579 4.740 -0.000 0.000 0.184 134 N C 1.651 177.187 175.510 0.043 0.000 1.018 134 N CA 1.586 54.647 53.050 0.018 0.000 0.858 134 N CB -0.479 38.023 38.487 0.025 0.000 0.989 134 N HN 0.577 nan 8.380 nan 0.000 0.426 135 D N 0.764 121.203 120.400 0.065 0.000 2.097 135 D HA -0.022 4.618 4.640 -0.000 0.000 0.195 135 D C 1.747 178.101 176.300 0.090 0.000 0.989 135 D CA 1.386 55.432 54.000 0.077 0.000 0.827 135 D CB -0.205 40.645 40.800 0.084 0.000 0.966 135 D HN 0.175 nan 8.370 nan 0.000 0.456 136 A N -0.064 122.806 122.820 0.084 0.000 1.933 136 A HA -0.031 4.289 4.320 -0.000 0.000 0.218 136 A C 2.123 179.802 177.584 0.159 0.000 1.175 136 A CA 1.117 53.220 52.037 0.110 0.000 0.628 136 A CB -0.422 18.627 19.000 0.082 0.000 0.814 136 A HN 0.399 nan 8.150 nan 0.000 0.444 137 L N -1.344 119.915 121.223 0.059 0.000 3.014 137 L HA 0.164 4.504 4.340 -0.000 0.000 0.263 137 L C 1.723 178.498 176.870 -0.159 0.000 1.207 137 L CA -0.089 54.689 54.840 -0.103 0.000 1.017 137 L CB 0.032 42.029 42.059 -0.103 0.000 1.360 137 L HN 0.390 nan 8.230 nan 0.000 0.560 138 K N 1.367 121.783 120.400 0.027 0.000 2.059 138 K HA -0.254 4.066 4.320 -0.000 0.000 0.212 138 K C 2.013 178.618 176.600 0.009 0.000 1.050 138 K CA 2.587 58.895 56.287 0.036 0.000 0.927 138 K CB -0.083 32.475 32.500 0.095 0.000 0.714 138 K HN 0.638 nan 8.250 nan 0.000 0.447 139 H N -1.028 118.048 119.070 0.010 0.000 2.521 139 H HA -0.007 4.549 4.556 -0.000 0.000 0.286 139 H C 1.434 176.766 175.328 0.007 0.000 1.034 139 H CA 1.001 57.055 56.048 0.009 0.000 1.278 139 H CB -0.143 29.625 29.762 0.010 0.000 1.386 139 H HN 0.174 nan 8.280 nan 0.000 0.567 140 L N 0.072 121.038 121.223 -0.428 0.000 2.667 140 L HA 0.378 4.718 4.340 -0.000 0.000 0.232 140 L C 1.385 178.175 176.870 -0.134 0.000 1.138 140 L CA 0.289 54.976 54.840 -0.256 0.000 0.921 140 L CB 0.449 42.308 42.059 -0.334 0.000 1.180 140 L HN 0.692 nan 8.230 nan 0.000 0.487 141 G N 0.341 109.079 108.800 -0.102 0.000 2.157 141 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.248 141 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.248 141 G C 0.227 175.091 174.900 -0.061 0.000 0.979 141 G CA -0.028 45.037 45.100 -0.058 0.000 0.650 141 G HN 0.101 nan 8.290 nan 0.000 0.529 142 V N 0.802 120.668 119.914 -0.080 0.000 2.508 142 V HA 0.409 4.529 4.120 -0.000 0.000 0.281 142 V C 0.633 176.697 176.094 -0.050 0.000 1.041 142 V CA 0.450 62.708 62.300 -0.070 0.000 1.016 142 V CB 1.325 33.101 31.823 -0.079 0.000 0.984 142 V HN 0.301 nan 8.190 nan 0.000 0.478 143 K N 4.266 124.636 120.400 -0.050 0.000 2.646 143 K HA 0.589 4.909 4.320 -0.000 0.000 0.210 143 K C -0.289 176.279 176.600 -0.053 0.000 1.020 143 K CA -0.272 55.992 56.287 -0.039 0.000 1.040 143 K CB 1.746 34.230 32.500 -0.028 0.000 1.253 143 K HN 0.775 nan 8.250 nan 0.000 0.532 144 A N 3.150 125.936 122.820 -0.056 0.000 2.388 144 A HA 0.349 4.668 4.320 -0.000 0.000 0.257 144 A C 0.271 177.816 177.584 -0.065 0.000 1.095 144 A CA -0.480 51.514 52.037 -0.072 0.000 0.791 144 A CB 0.043 18.999 19.000 -0.074 0.000 1.029 144 A HN 0.713 nan 8.150 nan 0.000 0.489 145 I N 2.588 123.115 120.570 -0.072 0.000 2.598 145 I HA -0.022 4.148 4.170 -0.000 0.000 0.284 145 I C -0.046 176.034 176.117 -0.062 0.000 1.140 145 I CA 0.047 61.315 61.300 -0.053 0.000 1.420 145 I CB 0.169 38.143 38.000 -0.045 0.000 1.387 145 I HN 0.512 nan 8.210 nan 0.000 0.553 146 N N 7.993 126.641 118.700 -0.087 0.000 2.426 146 N HA 0.432 5.172 4.740 -0.000 0.000 0.257 146 N C -0.589 174.811 175.510 -0.183 0.000 1.002 146 N CA -0.235 52.709 53.050 -0.178 0.000 0.942 146 N CB 1.507 39.845 38.487 -0.248 0.000 1.112 146 N HN 0.429 nan 8.380 nan 0.000 0.499 147 I N 1.920 122.428 120.570 -0.103 0.000 2.388 147 I HA 0.356 4.526 4.170 -0.000 0.000 0.281 147 I C 0.450 176.510 176.117 -0.095 0.000 1.046 147 I CA -0.660 60.660 61.300 0.033 0.000 1.187 147 I CB 0.915 39.103 38.000 0.314 0.000 1.351 147 I HN 0.337 nan 8.210 nan 0.000 0.472 148 A N 4.657 127.322 122.820 -0.258 0.000 2.271 148 A HA 0.954 5.274 4.320 -0.000 0.000 0.288 148 A C 0.439 178.069 177.584 0.078 0.000 1.094 148 A CA 0.121 52.040 52.037 -0.196 0.000 0.828 148 A CB 0.880 19.742 19.000 -0.231 0.000 1.091 148 A HN 0.922 nan 8.150 nan 0.000 0.493 149 G N -2.335 106.475 108.800 0.017 0.000 2.362 149 G HA2 0.289 4.249 3.960 -0.000 0.000 0.656 149 G HA3 0.289 4.249 3.960 -0.000 0.000 0.656 149 G C -0.798 174.087 174.900 -0.026 0.000 1.376 149 G CA -0.105 45.005 45.100 0.017 0.000 0.971 149 G HN 1.894 nan 8.290 nan 0.000 0.636 150 C N 3.360 122.641 119.300 -0.030 0.000 3.495 150 C HA 0.689 5.149 4.460 -0.000 0.000 0.201 150 C C -1.485 173.512 174.990 0.012 0.000 1.408 150 C CA -0.838 58.212 59.018 0.053 0.000 1.367 150 C CB -0.987 26.881 27.740 0.213 0.000 1.845 150 C HN 0.802 nan 8.230 nan 0.000 0.500 151 P HA 0.603 nan 4.420 nan 0.000 0.283 151 P C -2.952 174.351 177.300 0.004 0.000 1.278 151 P CA -1.516 61.566 63.100 -0.029 0.000 0.834 151 P CB 0.563 32.272 31.700 0.015 0.000 1.150 152 P HA 0.096 nan 4.420 nan 0.000 0.273 152 P C 0.009 177.469 177.300 0.267 0.000 1.250 152 P CA -0.283 62.861 63.100 0.074 0.000 0.793 152 P CB 0.237 31.896 31.700 -0.067 0.000 1.011 153 N N 1.932 120.780 118.700 0.245 0.000 2.452 153 N HA 0.026 4.766 4.740 -0.000 0.000 0.266 153 N C -1.422 174.186 175.510 0.163 0.000 1.175 153 N CA -1.478 51.651 53.050 0.131 0.000 0.945 153 N CB 0.313 38.659 38.487 -0.234 0.000 1.063 153 N HN 0.215 nan 8.380 nan 0.000 0.472 154 P HA -0.151 nan 4.420 nan 0.000 0.222 154 P C 1.213 178.546 177.300 0.055 0.000 1.147 154 P CA 0.911 64.121 63.100 0.184 0.000 0.790 154 P CB -0.029 31.770 31.700 0.164 0.000 0.780 155 Y N 2.161 122.387 120.300 -0.124 0.000 2.193 155 Y HA -0.250 4.300 4.550 -0.000 0.000 0.285 155 Y C 1.926 177.584 175.900 -0.404 0.000 1.166 155 Y CA 1.856 59.827 58.100 -0.215 0.000 1.181 155 Y CB -0.780 37.531 38.460 -0.248 0.000 0.976 155 Y HN -0.093 nan 8.280 nan 0.000 0.520 156 N N 0.180 118.671 118.700 -0.348 0.000 2.270 156 N HA -0.139 4.601 4.740 -0.000 0.000 0.181 156 N C 1.751 177.056 175.510 -0.342 0.000 1.016 156 N CA 1.253 53.806 53.050 -0.828 0.000 0.870 156 N CB -0.578 37.600 38.487 -0.516 0.000 0.979 156 N HN 0.419 nan 8.380 nan 0.000 0.431 157 L N 0.781 121.948 121.223 -0.093 0.000 2.005 157 L HA -0.012 4.328 4.340 -0.000 0.000 0.207 157 L C 1.951 178.764 176.870 -0.094 0.000 1.072 157 L CA 1.258 56.047 54.840 -0.084 0.000 0.744 157 L CB -0.630 41.235 42.059 -0.324 0.000 0.895 157 L HN -0.130 nan 8.230 nan 0.000 0.433 158 V N 0.310 120.144 119.914 -0.134 0.000 2.343 158 V HA -0.210 3.909 4.120 -0.000 0.000 0.247 158 V C 2.631 178.676 176.094 -0.081 0.000 1.051 158 V CA 1.776 64.013 62.300 -0.105 0.000 1.036 158 V CB -1.685 30.063 31.823 -0.125 0.000 0.654 158 V HN 0.642 nan 8.190 nan 0.000 0.451 159 G N -0.598 108.104 108.800 -0.163 0.000 2.422 159 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.218 159 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.218 159 G C 1.690 176.740 174.900 0.250 0.000 1.146 159 G CA 1.573 46.689 45.100 0.028 0.000 0.769 159 G HN 0.478 nan 8.290 nan 0.000 0.547 160 T N 1.090 115.798 114.554 0.255 0.000 2.812 160 T HA 0.025 4.375 4.350 -0.000 0.000 0.264 160 T C 2.399 177.234 174.700 0.225 0.000 1.042 160 T CA 0.751 63.012 62.100 0.268 0.000 1.140 160 T CB -0.106 68.902 68.868 0.233 0.000 0.870 160 T HN 0.234 nan 8.240 nan 0.000 0.445 161 I N 0.834 121.490 120.570 0.144 0.000 2.179 161 I HA -0.150 4.020 4.170 -0.000 0.000 0.242 161 I C 2.459 178.693 176.117 0.196 0.000 1.088 161 I CA 0.912 62.310 61.300 0.162 0.000 1.357 161 I CB -0.408 37.643 38.000 0.085 0.000 1.051 161 I HN 0.078 nan 8.210 nan 0.000 0.409 162 V N 0.271 120.265 119.914 0.133 0.000 2.332 162 V HA -0.336 3.783 4.120 -0.000 0.000 0.248 162 V C 2.291 178.462 176.094 0.128 0.000 1.055 162 V CA 2.031 64.389 62.300 0.097 0.000 1.038 162 V CB -0.822 31.030 31.823 0.048 0.000 0.651 162 V HN 0.411 nan 8.190 nan 0.000 0.450 163 Y N 0.063 120.408 120.300 0.074 0.000 2.097 163 Y HA -0.363 4.187 4.550 -0.000 0.000 0.282 163 Y C 2.491 178.439 175.900 0.079 0.000 1.152 163 Y CA 2.280 60.419 58.100 0.066 0.000 1.136 163 Y CB -0.629 37.877 38.460 0.076 0.000 0.975 163 Y HN 0.369 nan 8.280 nan 0.000 0.498 164 Y N 0.248 120.695 120.300 0.246 0.000 2.165 164 Y HA -0.257 4.293 4.550 -0.000 0.000 0.286 164 Y C 2.028 177.946 175.900 0.029 0.000 1.155 164 Y CA 1.947 60.137 58.100 0.150 0.000 1.164 164 Y CB -0.617 37.918 38.460 0.124 0.000 0.978 164 Y HN 0.192 nan 8.280 nan 0.000 0.513 165 L N 0.253 121.431 121.223 -0.074 0.000 2.093 165 L HA -0.184 4.155 4.340 -0.000 0.000 0.208 165 L C 2.583 179.332 176.870 -0.202 0.000 1.085 165 L CA 1.820 56.552 54.840 -0.180 0.000 0.755 165 L CB -0.530 41.513 42.059 -0.027 0.000 0.904 165 L HN 0.178 nan 8.230 nan 0.000 0.435 166 K N 0.149 120.446 120.400 -0.173 0.000 2.062 166 K HA -0.107 4.213 4.320 -0.000 0.000 0.205 166 K C 1.524 177.970 176.600 -0.258 0.000 1.051 166 K CA 1.365 57.533 56.287 -0.198 0.000 0.941 166 K CB 0.147 32.526 32.500 -0.200 0.000 0.719 166 K HN 0.282 nan 8.250 nan 0.000 0.440 167 N N 0.450 118.942 118.700 -0.346 0.000 2.254 167 N HA 0.013 4.753 4.740 -0.000 0.000 0.190 167 N C -0.492 174.879 175.510 -0.232 0.000 1.107 167 N CA 0.212 53.064 53.050 -0.330 0.000 0.869 167 N CB 0.773 38.916 38.487 -0.574 0.000 0.983 167 N HN 0.044 nan 8.380 nan 0.000 0.487 168 K N -0.018 120.180 120.400 -0.336 0.000 3.016 168 K HA -0.180 4.139 4.320 -0.000 0.000 0.262 168 K C -0.702 175.818 176.600 -0.133 0.000 1.043 168 K CA 0.742 56.795 56.287 -0.390 0.000 0.761 168 K CB -1.426 30.936 32.500 -0.229 0.000 1.230 168 K HN 0.426 nan 8.250 nan 0.000 0.485 169 A N -1.240 121.611 122.820 0.051 0.000 2.608 169 A HA 0.818 5.138 4.320 -0.000 0.000 0.292 169 A C -0.787 177.091 177.584 0.489 0.000 1.066 169 A CA -0.450 51.760 52.037 0.288 0.000 0.676 169 A CB 1.096 20.206 19.000 0.183 0.000 1.277 169 A HN 0.447 nan 8.150 nan 0.000 0.413 170 A N 1.820 124.842 122.820 0.336 0.000 2.386 170 A HA 0.686 5.006 4.320 -0.000 0.000 0.248 170 A C -1.924 175.732 177.584 0.120 0.000 1.082 170 A CA -0.909 51.258 52.037 0.217 0.000 0.789 170 A CB -0.543 18.500 19.000 0.070 0.000 1.025 170 A HN 0.643 nan 8.150 nan 0.000 0.490 171 P HA 0.113 nan 4.420 nan 0.000 0.275 171 P C -0.285 176.861 177.300 -0.257 0.000 1.266 171 P CA -0.512 62.163 63.100 -0.707 0.000 0.793 171 P CB 0.350 31.428 31.700 -1.037 0.000 1.074 172 E N -0.015 120.055 120.200 -0.217 0.000 2.452 172 E HA 0.105 4.455 4.350 -0.000 0.000 0.261 172 E C -1.018 175.527 176.600 -0.090 0.000 0.987 172 E CA -0.172 56.166 56.400 -0.104 0.000 0.926 172 E CB 0.062 29.714 29.700 -0.081 0.000 0.934 172 E HN 0.143 nan 8.360 nan 0.000 0.452 173 L N 4.678 125.875 121.223 -0.042 0.000 2.346 173 L HA 0.271 4.611 4.340 -0.000 0.000 0.274 173 L C -0.069 176.801 176.870 -0.001 0.000 1.007 173 L CA -0.601 54.228 54.840 -0.017 0.000 0.818 173 L CB 1.507 43.559 42.059 -0.012 0.000 1.284 173 L HN 0.712 nan 8.230 nan 0.000 0.424 174 D N -0.091 120.317 120.400 0.014 0.000 2.440 174 D HA 0.109 4.749 4.640 -0.000 0.000 0.269 174 D C 1.001 177.310 176.300 0.015 0.000 1.249 174 D CA 0.145 54.157 54.000 0.019 0.000 1.055 174 D CB 0.319 41.142 40.800 0.039 0.000 1.104 174 D HN 0.431 nan 8.370 nan 0.000 0.561 175 S N -1.317 114.390 115.700 0.013 0.000 2.515 175 S HA -0.085 4.385 4.470 -0.000 0.000 0.231 175 S C 1.365 175.974 174.600 0.015 0.000 0.987 175 S CA 0.145 58.351 58.200 0.009 0.000 0.936 175 S CB -0.337 62.864 63.200 0.002 0.000 0.766 175 S HN 0.355 nan 8.310 nan 0.000 0.528 176 L N 1.463 122.702 121.223 0.026 0.000 2.700 176 L HA 0.449 4.789 4.340 -0.000 0.000 0.234 176 L C 0.568 177.500 176.870 0.102 0.000 1.156 176 L CA 0.036 54.924 54.840 0.079 0.000 0.946 176 L CB -1.370 40.738 42.059 0.081 0.000 1.216 176 L HN 0.258 nan 8.230 nan 0.000 0.493 177 N N 0.277 119.000 118.700 0.038 0.000 2.818 177 N HA -0.215 4.525 4.740 -0.000 0.000 0.250 177 N C -0.025 175.471 175.510 -0.024 0.000 1.108 177 N CA 0.571 53.627 53.050 0.011 0.000 0.745 177 N CB -0.589 37.906 38.487 0.014 0.000 1.104 177 N HN 0.326 nan 8.380 nan 0.000 0.557 178 R N 0.192 120.665 120.500 -0.045 0.000 2.428 178 R HA 0.429 4.769 4.340 -0.000 0.000 0.294 178 R C -2.415 173.923 176.300 0.063 0.000 1.000 178 R CA -1.711 54.319 56.100 -0.116 0.000 0.960 178 R CB 0.748 30.788 30.300 -0.433 0.000 1.076 178 R HN 0.021 nan 8.270 nan 0.000 0.475 179 P HA -0.055 nan 4.420 nan 0.000 0.262 179 P C 0.753 178.138 177.300 0.141 0.000 1.199 179 P CA 0.297 63.469 63.100 0.120 0.000 0.763 179 P CB 0.712 32.497 31.700 0.141 0.000 0.790 180 T N 0.599 115.154 114.554 0.001 0.000 2.929 180 T HA -0.223 4.126 4.350 -0.000 0.000 0.271 180 T C 1.436 176.074 174.700 -0.103 0.000 1.085 180 T CA 1.226 63.325 62.100 -0.002 0.000 1.125 180 T CB -0.906 67.943 68.868 -0.032 0.000 0.874 180 T HN 0.433 nan 8.240 nan 0.000 0.494 181 M N -1.216 118.196 119.600 -0.313 0.000 2.460 181 M HA 0.232 4.712 4.480 -0.000 0.000 0.263 181 M C 1.058 177.057 176.300 -0.501 0.000 1.071 181 M CA 1.373 56.382 55.300 -0.485 0.000 1.096 181 M CB -0.654 31.506 32.600 -0.734 0.000 1.408 181 M HN 0.190 nan 8.290 nan 0.000 0.463 182 F N -1.092 118.839 119.950 -0.031 0.000 2.711 182 F HA 0.339 4.866 4.527 -0.000 0.000 0.296 182 F C 0.826 176.364 175.800 -0.436 0.000 1.096 182 F CA -0.311 57.541 58.000 -0.247 0.000 1.280 182 F CB 0.060 38.829 39.000 -0.385 0.000 1.060 182 F HN -0.052 nan 8.300 nan 0.000 0.608 183 F N -0.361 119.673 119.950 0.141 0.000 2.708 183 F HA 0.400 4.927 4.527 -0.000 0.000 0.300 183 F C 1.942 177.764 175.800 0.037 0.000 1.118 183 F CA -0.261 57.793 58.000 0.091 0.000 1.307 183 F CB -0.123 38.942 39.000 0.108 0.000 0.986 183 F HN -0.037 nan 8.300 nan 0.000 0.522 184 G N -0.517 108.349 108.800 0.110 0.000 2.572 184 G HA2 0.006 3.966 3.960 -0.000 0.000 0.216 184 G HA3 0.006 3.966 3.960 -0.000 0.000 0.216 184 G C 0.570 175.490 174.900 0.034 0.000 1.133 184 G CA 0.253 45.387 45.100 0.057 0.000 0.791 184 G HN 0.277 nan 8.290 nan 0.000 0.538 185 Q N 0.218 120.030 119.800 0.020 0.000 2.377 185 Q HA 0.414 4.753 4.340 -0.000 0.000 0.271 185 Q C -0.345 175.664 176.000 0.014 0.000 1.077 185 Q CA -0.683 55.121 55.803 0.001 0.000 0.820 185 Q CB 1.957 30.672 28.738 -0.038 0.000 1.347 185 Q HN 0.201 nan 8.270 nan 0.000 0.444 186 T N -2.219 112.348 114.554 0.022 0.000 2.856 186 T HA 0.093 4.443 4.350 -0.000 0.000 0.306 186 T C 1.353 176.061 174.700 0.014 0.000 1.062 186 T CA -0.656 61.468 62.100 0.041 0.000 1.083 186 T CB 0.633 69.544 68.868 0.071 0.000 0.984 186 T HN 0.338 nan 8.240 nan 0.000 0.542 187 V N 1.524 121.459 119.914 0.036 0.000 2.324 187 V HA -0.205 3.915 4.120 -0.000 0.000 0.250 187 V C 2.499 178.618 176.094 0.041 0.000 1.060 187 V CA 2.563 64.867 62.300 0.007 0.000 1.042 187 V CB -1.339 30.541 31.823 0.095 0.000 0.650 187 V HN 1.113 nan 8.190 nan 0.000 0.450 188 H N 1.214 120.278 119.070 -0.010 0.000 2.353 188 H HA -0.192 4.364 4.556 -0.000 0.000 0.300 188 H C 2.306 177.588 175.328 -0.077 0.000 1.090 188 H CA 2.073 58.096 56.048 -0.041 0.000 1.327 188 H CB -0.104 29.589 29.762 -0.114 0.000 1.383 188 H HN 0.714 nan 8.280 nan 0.000 0.508 189 E N -0.160 119.973 120.200 -0.110 0.000 2.338 189 E HA -0.179 4.171 4.350 -0.000 0.000 0.197 189 E C 1.451 177.953 176.600 -0.164 0.000 1.007 189 E CA 1.046 57.340 56.400 -0.176 0.000 0.849 189 E CB -0.073 29.586 29.700 -0.068 0.000 0.774 189 E HN 0.649 nan 8.360 nan 0.000 0.506 190 Q N 0.116 119.828 119.800 -0.146 0.000 2.319 190 Q HA 0.157 4.497 4.340 -0.000 0.000 0.202 190 Q C 0.064 175.987 176.000 -0.128 0.000 0.896 190 Q CA -0.260 55.450 55.803 -0.155 0.000 0.942 190 Q CB 0.857 29.468 28.738 -0.211 0.000 1.083 190 Q HN 0.231 nan 8.270 nan 0.000 0.510 191 C N 1.839 121.096 119.300 -0.072 0.000 2.452 191 C HA 0.266 4.726 4.460 -0.000 0.000 0.379 191 C C -1.239 173.810 174.990 0.099 0.000 1.275 191 C CA -1.888 57.198 59.018 0.113 0.000 2.056 191 C CB 0.598 28.460 27.740 0.204 0.000 2.506 191 C HN 0.302 nan 8.230 nan 0.000 0.560 192 P HA -0.027 nan 4.420 nan 0.000 0.226 192 P C 0.951 178.322 177.300 0.118 0.000 1.153 192 P CA 1.196 64.376 63.100 0.133 0.000 0.777 192 P CB -0.089 31.720 31.700 0.182 0.000 0.794 193 R N -1.050 119.552 120.500 0.171 0.000 2.310 193 R HA 0.132 4.472 4.340 -0.000 0.000 0.202 193 R C 1.768 178.152 176.300 0.141 0.000 0.933 193 R CA -0.195 56.030 56.100 0.208 0.000 1.054 193 R CB -0.674 29.789 30.300 0.271 0.000 0.985 193 R HN 0.144 nan 8.270 nan 0.000 0.489 194 L N 2.269 123.509 121.223 0.029 0.000 2.081 194 L HA -0.106 4.234 4.340 -0.000 0.000 0.212 194 L C -1.024 175.852 176.870 0.011 0.000 1.080 194 L CA 1.988 56.803 54.840 -0.041 0.000 0.754 194 L CB -0.723 41.214 42.059 -0.203 0.000 0.893 194 L HN 0.012 nan 8.230 nan 0.000 0.433 195 P HA -0.158 nan 4.420 nan 0.000 0.216 195 P C 1.296 178.458 177.300 -0.229 0.000 1.150 195 P CA 1.540 64.539 63.100 -0.168 0.000 0.837 195 P CB -0.231 31.304 31.700 -0.276 0.000 0.786 196 H N -2.063 116.919 119.070 -0.147 0.000 2.357 196 H HA -0.076 4.480 4.556 -0.000 0.000 0.301 196 H C 1.950 177.076 175.328 -0.337 0.000 1.082 196 H CA 1.083 56.926 56.048 -0.342 0.000 1.342 196 H CB -1.096 28.455 29.762 -0.352 0.000 1.389 196 H HN 0.132 nan 8.280 nan 0.000 0.511 197 F N 2.368 122.254 119.950 -0.108 0.000 2.095 197 F HA -0.225 4.302 4.527 -0.000 0.000 0.298 197 F C 1.840 177.569 175.800 -0.119 0.000 1.104 197 F CA 1.632 59.596 58.000 -0.060 0.000 1.232 197 F CB -0.100 39.026 39.000 0.210 0.000 0.987 197 F HN -0.022 nan 8.300 nan 0.000 0.475 198 D N 0.304 120.768 120.400 0.107 0.000 2.218 198 D HA -0.099 4.541 4.640 -0.000 0.000 0.204 198 D C 2.053 178.255 176.300 -0.163 0.000 0.976 198 D CA 1.329 55.329 54.000 0.001 0.000 0.853 198 D CB -0.432 40.388 40.800 0.033 0.000 0.939 198 D HN 0.391 nan 8.370 nan 0.000 0.481 199 A N -0.492 122.181 122.820 -0.246 0.000 2.251 199 A HA 0.432 4.752 4.320 -0.000 0.000 0.209 199 A C 1.701 179.060 177.584 -0.374 0.000 1.187 199 A CA 0.842 52.712 52.037 -0.278 0.000 0.823 199 A CB -0.211 18.610 19.000 -0.299 0.000 0.846 199 A HN 0.203 nan 8.150 nan 0.000 0.486 200 G N -0.231 108.247 108.800 -0.537 0.000 2.179 200 G HA2 -0.255 3.704 3.960 -0.000 0.000 0.257 200 G HA3 -0.255 3.704 3.960 -0.000 0.000 0.257 200 G C -0.188 174.134 174.900 -0.963 0.000 1.010 200 G CA 0.420 45.110 45.100 -0.682 0.000 0.736 200 G HN 0.641 nan 8.290 nan 0.000 0.513 201 E N -0.077 119.483 120.200 -1.065 0.000 1.963 201 E HA 0.500 4.849 4.350 -0.000 0.000 0.274 201 E C -0.409 175.782 176.600 -0.682 0.000 1.061 201 E CA -0.431 55.349 56.400 -1.035 0.000 0.847 201 E CB 0.278 28.973 29.700 -1.676 0.000 1.083 201 E HN 0.291 nan 8.360 nan 0.000 0.402 202 F N 1.103 121.195 119.950 0.237 0.000 2.469 202 F HA 0.458 4.985 4.527 -0.000 0.000 0.332 202 F C 0.595 176.590 175.800 0.326 0.000 1.103 202 F CA -1.336 56.825 58.000 0.269 0.000 0.979 202 F CB 1.259 40.356 39.000 0.162 0.000 1.137 202 F HN 0.272 nan 8.300 nan 0.000 0.463 203 A N 4.512 127.558 122.820 0.378 0.000 2.454 203 A HA 0.362 4.682 4.320 -0.000 0.000 0.260 203 A C -1.641 175.969 177.584 0.044 0.000 1.106 203 A CA -0.992 51.117 52.037 0.119 0.000 0.780 203 A CB -0.136 18.865 19.000 0.002 0.000 1.044 203 A HN 0.589 nan 8.150 nan 0.000 0.498 204 P HA 0.018 nan 4.420 nan 0.000 0.235 204 P C 0.188 177.416 177.300 -0.119 0.000 1.177 204 P CA 1.144 64.223 63.100 -0.035 0.000 0.785 204 P CB 0.180 31.869 31.700 -0.017 0.000 0.885 205 S N -2.571 113.021 115.700 -0.180 0.000 2.611 205 S HA 0.358 4.828 4.470 -0.000 0.000 0.268 205 S C 0.115 174.548 174.600 -0.277 0.000 1.156 205 S CA -0.646 57.410 58.200 -0.240 0.000 0.817 205 S CB -0.199 62.941 63.200 -0.100 0.000 1.122 205 S HN -0.223 nan 8.310 nan 0.000 0.466 206 F N 1.922 121.848 119.950 -0.041 0.000 2.367 206 F HA 0.109 4.635 4.527 -0.000 0.000 0.298 206 F C 2.645 178.418 175.800 -0.044 0.000 1.094 206 F CA 1.203 59.179 58.000 -0.040 0.000 1.409 206 F CB -0.070 38.902 39.000 -0.047 0.000 1.064 206 F HN 0.825 nan 8.300 nan 0.000 0.528 207 E N 0.951 121.211 120.200 0.100 0.000 2.427 207 E HA -0.050 4.299 4.350 -0.000 0.000 0.196 207 E C 0.772 177.362 176.600 -0.016 0.000 1.028 207 E CA 0.588 57.010 56.400 0.037 0.000 0.864 207 E CB -0.745 28.968 29.700 0.022 0.000 0.813 207 E HN 0.343 nan 8.360 nan 0.000 0.514 208 S N 1.066 116.736 115.700 -0.050 0.000 2.584 208 S HA 0.055 4.525 4.470 -0.000 0.000 0.270 208 S C 0.900 175.418 174.600 -0.137 0.000 1.346 208 S CA -0.543 57.595 58.200 -0.103 0.000 1.018 208 S CB 1.286 64.403 63.200 -0.139 0.000 0.899 208 S HN -0.017 nan 8.310 nan 0.000 0.542 209 E N 1.662 121.756 120.200 -0.175 0.000 2.204 209 E HA -0.099 4.250 4.350 -0.000 0.000 0.194 209 E C 1.741 178.126 176.600 -0.358 0.000 0.989 209 E CA 1.135 57.409 56.400 -0.211 0.000 0.824 209 E CB -0.503 29.085 29.700 -0.188 0.000 0.756 209 E HN 0.824 nan 8.360 nan 0.000 0.477 210 E N 1.287 121.182 120.200 -0.508 0.000 2.085 210 E HA -0.138 4.212 4.350 -0.000 0.000 0.194 210 E C 1.999 178.323 176.600 -0.459 0.000 0.994 210 E CA 1.473 57.358 56.400 -0.858 0.000 0.801 210 E CB -0.323 28.901 29.700 -0.793 0.000 0.743 210 E HN 0.286 nan 8.360 nan 0.000 0.453 211 A N 0.946 123.635 122.820 -0.219 0.000 1.902 211 A HA -0.228 4.092 4.320 -0.000 0.000 0.217 211 A C 2.141 179.694 177.584 -0.053 0.000 1.181 211 A CA 1.777 53.770 52.037 -0.075 0.000 0.623 211 A CB -0.523 18.467 19.000 -0.017 0.000 0.818 211 A HN 0.146 nan 8.150 nan 0.000 0.443 212 R N 0.150 120.597 120.500 -0.087 0.000 2.105 212 R HA -0.143 4.196 4.340 -0.000 0.000 0.239 212 R C 1.432 177.706 176.300 -0.045 0.000 1.135 212 R CA 1.870 57.938 56.100 -0.054 0.000 0.967 212 R CB -0.207 30.053 30.300 -0.066 0.000 0.861 212 R HN 0.496 nan 8.270 nan 0.000 0.442 213 K N -0.929 119.408 120.400 -0.106 0.000 2.487 213 K HA 0.099 4.418 4.320 -0.000 0.000 0.192 213 K C 0.607 177.266 176.600 0.098 0.000 1.027 213 K CA 0.555 56.825 56.287 -0.028 0.000 1.054 213 K CB 0.614 33.046 32.500 -0.113 0.000 0.824 213 K HN 0.484 nan 8.250 nan 0.000 0.510 214 G N 1.354 110.198 108.800 0.073 0.000 2.149 214 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.235 214 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.235 214 G C -0.359 174.638 174.900 0.162 0.000 1.018 214 G CA -0.440 44.744 45.100 0.139 0.000 0.728 214 G HN 0.137 nan 8.290 nan 0.000 0.508 215 W N -0.618 120.497 121.300 -0.308 0.000 2.034 215 W HA 0.546 5.206 4.660 -0.000 0.000 0.357 215 W C 1.549 178.018 176.519 -0.083 0.000 1.326 215 W CA -0.971 56.099 57.345 -0.458 0.000 1.318 215 W CB -0.193 29.051 29.460 -0.360 0.000 1.193 215 W HN 0.475 nan 8.180 nan 0.000 0.620 216 C N 3.227 122.661 119.300 0.224 0.000 2.657 216 C HA 0.142 4.602 4.460 -0.000 0.000 0.420 216 C C 1.439 176.676 174.990 0.412 0.000 1.323 216 C CA -0.331 58.907 59.018 0.366 0.000 1.894 216 C CB -0.996 27.025 27.740 0.469 0.000 2.681 216 C HN 0.558 nan 8.230 nan 0.000 0.613 217 L N 5.186 126.614 121.223 0.342 0.000 2.629 217 L HA 0.097 4.437 4.340 -0.000 0.000 0.230 217 L C 1.483 178.486 176.870 0.222 0.000 1.151 217 L CA 0.083 55.054 54.840 0.218 0.000 0.924 217 L CB -0.808 41.338 42.059 0.145 0.000 1.137 217 L HN 0.900 nan 8.230 nan 0.000 0.457 218 Y N 1.618 122.071 120.300 0.255 0.000 2.165 218 Y HA -0.335 4.215 4.550 -0.000 0.000 0.286 218 Y C 2.535 178.414 175.900 -0.036 0.000 1.155 218 Y CA 2.159 60.340 58.100 0.134 0.000 1.164 218 Y CB 0.212 38.804 38.460 0.220 0.000 0.978 218 Y HN 0.288 nan 8.280 nan 0.000 0.513 219 E N -0.642 119.534 120.200 -0.040 0.000 2.347 219 E HA -0.134 4.216 4.350 -0.000 0.000 0.196 219 E C 1.071 177.590 176.600 -0.134 0.000 1.008 219 E CA 0.502 56.812 56.400 -0.151 0.000 0.852 219 E CB -0.065 29.573 29.700 -0.104 0.000 0.783 219 E HN 0.366 nan 8.360 nan 0.000 0.505 220 L N -0.384 120.773 121.223 -0.110 0.000 2.653 220 L HA 0.301 4.640 4.340 -0.000 0.000 0.231 220 L C 1.222 178.098 176.870 0.011 0.000 1.153 220 L CA 1.059 55.840 54.840 -0.098 0.000 0.933 220 L CB 0.549 42.418 42.059 -0.316 0.000 1.175 220 L HN 0.294 nan 8.230 nan 0.000 0.473 221 G N -1.914 106.816 108.800 -0.117 0.000 2.184 221 G HA2 -0.250 3.709 3.960 -0.000 0.000 0.206 221 G HA3 -0.250 3.709 3.960 -0.000 0.000 0.206 221 G C 0.490 175.306 174.900 -0.140 0.000 0.995 221 G CA -0.097 44.922 45.100 -0.135 0.000 0.651 221 G HN 0.293 nan 8.290 nan 0.000 0.511 222 C N 1.940 121.179 119.300 -0.103 0.000 2.590 222 C HA 0.490 4.949 4.460 -0.000 0.000 0.411 222 C C 1.633 176.633 174.990 0.016 0.000 1.420 222 C CA 0.337 59.364 59.018 0.015 0.000 1.643 222 C CB 0.138 27.963 27.740 0.142 0.000 2.528 222 C HN 0.354 nan 8.230 nan 0.000 0.606 223 K N 4.191 124.622 120.400 0.051 0.000 2.387 223 K HA 0.131 4.451 4.320 -0.000 0.000 0.198 223 K C 1.932 178.583 176.600 0.085 0.000 1.022 223 K CA 0.739 57.061 56.287 0.059 0.000 1.128 223 K CB -0.458 32.075 32.500 0.054 0.000 0.853 223 K HN 0.991 nan 8.250 nan 0.000 0.523 224 G N 3.032 111.912 108.800 0.134 0.000 2.556 224 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.220 224 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.220 224 G C -1.058 173.906 174.900 0.107 0.000 1.156 224 G CA 0.674 45.875 45.100 0.168 0.000 0.766 224 G HN 0.285 nan 8.290 nan 0.000 0.583 225 P HA 0.014 nan 4.420 nan 0.000 0.225 225 P C 1.423 178.709 177.300 -0.024 0.000 1.148 225 P CA 1.382 64.379 63.100 -0.172 0.000 0.779 225 P CB 0.007 31.512 31.700 -0.325 0.000 0.780 226 V N -6.629 113.300 119.914 0.024 0.000 3.176 226 V HA 0.335 4.455 4.120 -0.000 0.000 0.332 226 V C 0.080 176.195 176.094 0.034 0.000 1.414 226 V CA -0.096 62.222 62.300 0.030 0.000 1.133 226 V CB -0.391 31.453 31.823 0.034 0.000 1.088 226 V HN -0.181 nan 8.190 nan 0.000 0.473 227 T N 3.873 118.455 114.554 0.047 0.000 2.824 227 T HA 0.663 5.013 4.350 -0.000 0.000 0.282 227 T C -0.421 174.326 174.700 0.079 0.000 0.993 227 T CA -0.262 61.869 62.100 0.051 0.000 0.967 227 T CB 1.708 70.599 68.868 0.039 0.000 0.960 227 T HN 0.126 nan 8.240 nan 0.000 0.441 228 M N 3.900 123.569 119.600 0.116 0.000 2.061 228 M HA 0.490 4.970 4.480 -0.000 0.000 0.346 228 M C 0.059 176.522 176.300 0.271 0.000 1.112 228 M CA -0.277 55.127 55.300 0.174 0.000 1.021 228 M CB -0.177 32.552 32.600 0.214 0.000 1.530 228 M HN 0.709 nan 8.290 nan 0.000 0.437 229 N N 1.482 120.246 118.700 0.107 0.000 3.348 229 N HA 0.218 4.958 4.740 -0.000 0.000 0.233 229 N C -0.601 174.806 175.510 -0.171 0.000 1.440 229 N CA -0.473 52.555 53.050 -0.038 0.000 0.887 229 N CB 1.739 40.255 38.487 0.048 0.000 1.410 229 N HN 0.774 nan 8.380 nan 0.000 0.502 230 N N -0.321 118.208 118.700 -0.285 0.000 2.238 230 N HA 0.146 4.885 4.740 -0.000 0.000 0.222 230 N C 0.501 175.760 175.510 -0.418 0.000 1.133 230 N CA -0.370 52.489 53.050 -0.319 0.000 0.854 230 N CB 0.091 38.405 38.487 -0.289 0.000 1.041 230 N HN 0.325 nan 8.380 nan 0.000 0.510 231 C N 1.234 120.302 119.300 -0.386 0.000 2.398 231 C HA -0.057 4.403 4.460 -0.000 0.000 0.276 231 C C -0.230 174.251 174.990 -0.849 0.000 1.222 231 C CA 0.740 59.485 59.018 -0.455 0.000 1.746 231 C CB -1.445 26.271 27.740 -0.040 0.000 2.039 231 C HN 0.462 nan 8.230 nan 0.000 0.470 232 P HA -0.078 nan 4.420 nan 0.000 0.223 232 P C 1.419 178.311 177.300 -0.680 0.000 1.151 232 P CA 1.420 63.670 63.100 -1.417 0.000 0.787 232 P CB -0.078 30.967 31.700 -1.092 0.000 0.788 233 K N -0.377 119.708 120.400 -0.525 0.000 2.078 233 K HA 0.009 4.329 4.320 -0.000 0.000 0.203 233 K C 1.733 178.104 176.600 -0.381 0.000 1.043 233 K CA 0.999 57.065 56.287 -0.368 0.000 0.960 233 K CB -0.187 32.129 32.500 -0.306 0.000 0.761 233 K HN -0.136 nan 8.250 nan 0.000 0.448 234 I N 1.517 121.796 120.570 -0.485 0.000 2.703 234 I HA -0.002 4.168 4.170 -0.000 0.000 0.259 234 I C 0.352 176.186 176.117 -0.471 0.000 1.151 234 I CA 0.709 61.681 61.300 -0.548 0.000 1.470 234 I CB -0.913 36.636 38.000 -0.753 0.000 1.112 234 I HN 0.282 nan 8.210 nan 0.000 0.437 235 K N -0.212 119.894 120.400 -0.491 0.000 1.226 235 K HA -0.237 4.083 4.320 -0.000 0.000 0.750 235 K C -0.857 175.425 176.600 -0.531 0.000 1.872 235 K CA 0.874 56.961 56.287 -0.334 0.000 1.268 235 K CB -0.880 31.564 32.500 -0.092 0.000 2.312 235 K HN -0.029 nan 8.250 nan 0.000 0.456 236 F N 0.527 120.468 119.950 -0.016 0.000 2.508 236 F HA 0.272 4.799 4.527 -0.000 0.000 0.325 236 F C 0.649 176.427 175.800 -0.037 0.000 1.090 236 F CA -0.401 57.589 58.000 -0.017 0.000 0.945 236 F CB 1.648 40.664 39.000 0.026 0.000 1.156 236 F HN 0.667 nan 8.300 nan 0.000 0.463 237 N N 0.997 119.762 118.700 0.108 0.000 2.714 237 N HA -0.284 4.455 4.740 -0.000 0.000 0.250 237 N C -0.222 175.225 175.510 -0.105 0.000 1.117 237 N CA 0.840 53.901 53.050 0.018 0.000 0.719 237 N CB -1.259 37.269 38.487 0.068 0.000 1.081 237 N HN 0.636 nan 8.380 nan 0.000 0.557 238 Q N -3.714 115.970 119.800 -0.193 0.000 2.481 238 Q HA -0.228 4.112 4.340 -0.000 0.000 0.258 238 Q C 0.837 176.751 176.000 -0.144 0.000 0.961 238 Q CA 1.889 57.519 55.803 -0.289 0.000 1.121 238 Q CB -2.228 26.167 28.738 -0.572 0.000 1.503 238 Q HN 0.690 nan 8.270 nan 0.000 0.544 239 T N -3.409 111.118 114.554 -0.045 0.000 3.172 239 T HA 0.242 4.592 4.350 -0.000 0.000 0.261 239 T C -0.398 174.348 174.700 0.076 0.000 0.854 239 T CA 0.575 62.678 62.100 0.005 0.000 0.848 239 T CB 0.275 69.143 68.868 -0.000 0.000 1.267 239 T HN 0.238 nan 8.240 nan 0.000 0.581 240 N N 0.170 118.958 118.700 0.146 0.000 3.020 240 N HA 0.580 5.320 4.740 -0.000 0.000 0.248 240 N C -2.141 173.617 175.510 0.414 0.000 1.480 240 N CA -0.438 52.742 53.050 0.216 0.000 0.874 240 N CB 1.754 40.310 38.487 0.115 0.000 1.433 240 N HN 0.337 nan 8.380 nan 0.000 0.530 241 W N -0.338 121.035 121.300 0.121 0.000 3.066 241 W HA 0.458 5.118 4.660 -0.000 0.000 0.330 241 W C -2.563 174.014 176.519 0.096 0.000 1.253 241 W CA -1.093 56.365 57.345 0.188 0.000 1.187 241 W CB -0.452 29.140 29.460 0.221 0.000 1.434 241 W HN 0.326 nan 8.180 nan 0.000 0.572 242 P HA -0.240 nan 4.420 nan 0.000 0.215 242 P C 1.814 178.833 177.300 -0.468 0.000 1.163 242 P CA 2.560 65.543 63.100 -0.196 0.000 0.894 242 P CB 0.222 31.895 31.700 -0.045 0.000 0.791 243 V N -0.142 119.124 119.914 -1.080 0.000 2.515 243 V HA -0.195 3.925 4.120 -0.000 0.000 0.250 243 V C 1.729 177.409 176.094 -0.691 0.000 1.058 243 V CA 1.981 63.764 62.300 -0.861 0.000 1.064 243 V CB -1.173 30.062 31.823 -0.979 0.000 0.675 243 V HN 0.086 nan 8.190 nan 0.000 0.461 244 D N 0.373 120.172 120.400 -1.002 0.000 2.312 244 D HA -0.001 4.639 4.640 -0.000 0.000 0.211 244 D C 1.812 177.988 176.300 -0.206 0.000 0.964 244 D CA 1.172 54.927 54.000 -0.408 0.000 0.877 244 D CB 0.010 40.654 40.800 -0.259 0.000 0.924 244 D HN 0.464 nan 8.370 nan 0.000 0.515 245 A N -0.647 122.040 122.820 -0.222 0.000 2.307 245 A HA 0.483 4.803 4.320 -0.000 0.000 0.218 245 A C 1.666 179.226 177.584 -0.040 0.000 1.228 245 A CA 0.705 52.685 52.037 -0.096 0.000 0.857 245 A CB -0.118 18.832 19.000 -0.083 0.000 0.897 245 A HN 0.179 nan 8.150 nan 0.000 0.495 246 G N -1.182 107.593 108.800 -0.043 0.000 2.157 246 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.248 246 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.248 246 G C 0.053 175.050 174.900 0.161 0.000 0.979 246 G CA 0.379 45.514 45.100 0.058 0.000 0.650 246 G HN 0.814 nan 8.290 nan 0.000 0.529 247 H N 1.271 120.340 119.070 -0.001 0.000 2.492 247 H HA 0.496 5.052 4.556 -0.000 0.000 0.345 247 H C -2.380 172.977 175.328 0.048 0.000 1.136 247 H CA -1.489 54.598 56.048 0.065 0.000 1.202 247 H CB 2.603 32.331 29.762 -0.055 0.000 1.524 247 H HN 0.106 nan 8.280 nan 0.000 0.506 248 P HA -0.076 nan 4.420 nan 0.000 0.267 248 P C 0.186 177.578 177.300 0.154 0.000 1.200 248 P CA -0.121 63.016 63.100 0.061 0.000 0.772 248 P CB 0.575 32.262 31.700 -0.023 0.000 0.855 249 C N 4.417 123.779 119.300 0.103 0.000 2.634 249 C HA 0.115 4.575 4.460 -0.000 0.000 0.418 249 C C 2.050 177.039 174.990 -0.001 0.000 1.373 249 C CA -0.177 58.889 59.018 0.079 0.000 1.756 249 C CB -2.020 25.806 27.740 0.143 0.000 2.589 249 C HN 0.613 nan 8.230 nan 0.000 0.602 250 I N 3.505 124.006 120.570 -0.116 0.000 3.928 250 I HA 0.378 4.548 4.170 -0.000 0.000 0.335 250 I C 1.236 177.283 176.117 -0.117 0.000 1.325 250 I CA 0.525 61.714 61.300 -0.184 0.000 1.107 250 I CB -0.549 37.046 38.000 -0.676 0.000 1.014 250 I HN 0.912 nan 8.210 nan 0.000 0.400 251 G N 2.353 111.034 108.800 -0.198 0.000 2.171 251 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.238 251 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.238 251 G C 0.722 175.218 174.900 -0.674 0.000 1.039 251 G CA 0.176 45.139 45.100 -0.228 0.000 0.759 251 G HN 0.794 nan 8.290 nan 0.000 0.501 252 C N -0.166 118.583 119.300 -0.919 0.000 2.522 252 C HA 0.474 4.934 4.460 -0.000 0.000 0.271 252 C C 2.538 177.059 174.990 -0.781 0.000 1.425 252 C CA 1.133 59.156 59.018 -1.659 0.000 1.751 252 C CB -0.997 26.143 27.740 -0.999 0.000 1.775 252 C HN 1.220 nan 8.230 nan 0.000 0.557 253 S N -0.689 114.826 115.700 -0.309 0.000 2.597 253 S HA 0.236 4.706 4.470 -0.000 0.000 0.224 253 S C 0.028 174.710 174.600 0.135 0.000 0.955 253 S CA -0.068 58.139 58.200 0.011 0.000 0.933 253 S CB -0.293 63.028 63.200 0.201 0.000 0.788 253 S HN 0.681 nan 8.310 nan 0.000 0.488 254 E N 2.943 123.164 120.200 0.036 0.000 2.202 254 E HA 0.439 4.789 4.350 -0.000 0.000 0.272 254 E C -2.863 173.795 176.600 0.096 0.000 0.951 254 E CA -2.783 53.649 56.400 0.053 0.000 0.813 254 E CB 0.956 30.657 29.700 0.002 0.000 1.151 254 E HN 0.151 nan 8.360 nan 0.000 0.398 255 P HA 0.016 nan 4.420 nan 0.000 0.268 255 P C -0.443 176.845 177.300 -0.019 0.000 1.205 255 P CA 0.103 62.968 63.100 -0.392 0.000 0.771 255 P CB 0.362 31.529 31.700 -0.887 0.000 0.858 256 D N 0.646 121.115 120.400 0.115 0.000 2.911 256 D HA -0.234 4.406 4.640 -0.000 0.000 0.227 256 D C 0.762 177.109 176.300 0.079 0.000 1.164 256 D CA 0.884 54.942 54.000 0.098 0.000 0.782 256 D CB -1.997 38.824 40.800 0.034 0.000 1.094 256 D HN 0.563 nan 8.370 nan 0.000 0.425 257 F N -1.883 118.048 119.950 -0.032 0.000 2.269 257 F HA -0.048 4.479 4.527 -0.000 0.000 0.301 257 F C 2.123 177.862 175.800 -0.102 0.000 1.082 257 F CA 0.500 58.430 58.000 -0.116 0.000 1.360 257 F CB -0.901 37.980 39.000 -0.198 0.000 1.041 257 F HN 0.056 nan 8.300 nan 0.000 0.512 258 W N 1.492 122.458 121.300 -0.558 0.000 2.350 258 W HA -0.166 4.494 4.660 -0.000 0.000 0.289 258 W C 1.885 178.250 176.519 -0.257 0.000 1.215 258 W CA 1.308 58.399 57.345 -0.423 0.000 1.236 258 W CB -0.308 28.906 29.460 -0.410 0.000 1.130 258 W HN 0.105 nan 8.180 nan 0.000 0.541 259 D N -1.261 119.151 120.400 0.021 0.000 2.394 259 D HA 0.076 4.716 4.640 -0.000 0.000 0.226 259 D C 2.151 178.423 176.300 -0.046 0.000 0.990 259 D CA 1.062 55.049 54.000 -0.022 0.000 0.902 259 D CB -0.405 40.396 40.800 0.002 0.000 1.038 259 D HN 0.091 nan 8.370 nan 0.000 0.499 260 A N 0.794 123.603 122.820 -0.017 0.000 1.970 260 A HA -0.035 4.285 4.320 -0.000 0.000 0.216 260 A C 1.924 179.497 177.584 -0.018 0.000 1.170 260 A CA 0.968 53.000 52.037 -0.009 0.000 0.645 260 A CB -0.112 18.899 19.000 0.017 0.000 0.816 260 A HN 0.055 nan 8.150 nan 0.000 0.447 261 M N 0.580 120.172 119.600 -0.014 0.000 2.441 261 M HA 0.081 4.561 4.480 -0.000 0.000 0.244 261 M C 0.540 176.723 176.300 -0.195 0.000 1.122 261 M CA 0.587 55.892 55.300 0.009 0.000 1.041 261 M CB -0.875 31.870 32.600 0.241 0.000 1.438 261 M HN 0.451 nan 8.290 nan 0.000 0.484 262 T N 0.116 114.447 114.554 -0.371 0.000 2.909 262 T HA 0.566 4.916 4.350 -0.000 0.000 0.286 262 T C -2.543 172.014 174.700 -0.239 0.000 1.002 262 T CA -1.564 60.213 62.100 -0.538 0.000 1.074 262 T CB 0.823 69.325 68.868 -0.610 0.000 0.984 262 T HN -0.009 nan 8.240 nan 0.000 0.495 263 P HA 0.252 nan 4.420 nan 0.000 0.271 263 P C 0.107 177.328 177.300 -0.131 0.000 1.216 263 P CA -0.589 62.411 63.100 -0.166 0.000 0.771 263 P CB 0.209 31.900 31.700 -0.015 0.000 0.864 264 F N 0.366 120.296 119.950 -0.033 0.000 2.269 264 F HA -0.090 4.437 4.527 -0.000 0.000 0.301 264 F C 1.367 176.963 175.800 -0.341 0.000 1.082 264 F CA 1.295 59.167 58.000 -0.213 0.000 1.360 264 F CB -0.822 37.981 39.000 -0.328 0.000 1.041 264 F HN 0.387 nan 8.300 nan 0.000 0.512 265 Y N -0.398 120.022 120.300 0.200 0.000 2.571 265 Y HA 0.262 4.812 4.550 -0.000 0.000 0.275 265 Y C 0.327 176.236 175.900 0.015 0.000 1.179 265 Y CA -0.311 57.859 58.100 0.116 0.000 1.242 265 Y CB -0.480 38.068 38.460 0.148 0.000 1.126 265 Y HN 0.000 nan 8.280 nan 0.000 0.524 266 Q N 0.081 119.917 119.800 0.060 0.000 2.365 266 Q HA 0.425 4.765 4.340 -0.000 0.000 0.269 266 Q C -0.910 175.015 176.000 -0.124 0.000 1.061 266 Q CA -0.659 55.128 55.803 -0.026 0.000 0.816 266 Q CB 2.393 31.122 28.738 -0.015 0.000 1.325 266 Q HN 0.312 nan 8.270 nan 0.000 0.446 267 N N 0.000 118.579 118.700 -0.201 0.000 1.763 267 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 267 N CA 0.000 52.883 53.050 -0.278 0.000 0.885 267 N CB 0.000 38.013 38.487 -0.791 0.000 1.341 267 N HN 0.000 nan 8.380 nan 0.000 0.667