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 1a00_1_B DATA FIRST_RESID 1 DATA SEQUENCE MHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYPYTQR FFESFGDLST DATA SEQUENCE PDAVMGNPKV KAHGKKVLGA FSDGLAHLDN LKGTFATLSE LHCDKLHVDP DATA SEQUENCE ENFRLLGNVL VCVLAHHFGK EFTPPVQAAY QKVVAGVANA LAHKYH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.338 176.300 0.064 0.000 1.140 1 M CA 0.000 55.311 55.300 0.018 0.000 0.988 1 M CB 0.000 32.594 32.600 -0.010 0.000 1.302 2 H N 4.138 123.186 119.070 -0.037 0.000 2.646 2 H HA 0.584 5.140 4.556 -0.000 0.000 0.328 2 H C -1.736 173.566 175.328 -0.044 0.000 0.998 2 H CA -0.504 55.521 56.048 -0.038 0.000 1.225 2 H CB 1.377 31.121 29.762 -0.030 0.000 1.457 2 H HN 0.585 nan 8.280 nan 0.000 0.505 3 L N 5.341 126.303 121.223 -0.435 0.000 2.282 3 L HA 0.192 4.531 4.340 -0.000 0.000 0.288 3 L C 1.081 177.571 176.870 -0.633 0.000 1.033 3 L CA -0.771 53.806 54.840 -0.437 0.000 0.807 3 L CB 1.803 43.719 42.059 -0.239 0.000 1.209 3 L HN 0.697 nan 8.230 nan 0.000 0.423 4 T N -0.199 114.042 114.554 -0.521 0.000 2.802 4 T HA 0.166 4.516 4.350 -0.000 0.000 0.305 4 T C -1.769 172.829 174.700 -0.171 0.000 1.053 4 T CA -1.332 60.583 62.100 -0.308 0.000 1.058 4 T CB 0.931 69.697 68.868 -0.171 0.000 0.988 4 T HN 0.351 nan 8.240 nan 0.000 0.539 5 P HA -0.092 nan 4.420 nan 0.000 0.218 5 P C 1.145 178.405 177.300 -0.066 0.000 1.148 5 P CA 1.101 64.164 63.100 -0.062 0.000 0.822 5 P CB 0.013 31.695 31.700 -0.030 0.000 0.784 6 E N 0.196 120.357 120.200 -0.066 0.000 2.107 6 E HA -0.142 4.208 4.350 -0.000 0.000 0.191 6 E C 1.881 178.437 176.600 -0.074 0.000 0.982 6 E CA 1.113 57.478 56.400 -0.058 0.000 0.809 6 E CB -1.237 28.435 29.700 -0.047 0.000 0.756 6 E HN 0.412 nan 8.360 nan 0.000 0.459 7 E N 1.084 121.222 120.200 -0.103 0.000 2.077 7 E HA -0.140 4.210 4.350 -0.000 0.000 0.193 7 E C 1.969 178.489 176.600 -0.133 0.000 0.989 7 E CA 1.039 57.366 56.400 -0.122 0.000 0.800 7 E CB -0.116 29.490 29.700 -0.157 0.000 0.746 7 E HN 0.168 nan 8.360 nan 0.000 0.452 8 K N 0.518 120.838 120.400 -0.133 0.000 2.063 8 K HA -0.126 4.194 4.320 -0.000 0.000 0.208 8 K C 2.364 178.909 176.600 -0.091 0.000 1.048 8 K CA 1.613 57.824 56.287 -0.127 0.000 0.928 8 K CB -0.007 32.428 32.500 -0.108 0.000 0.713 8 K HN -0.037 nan 8.250 nan 0.000 0.442 9 S N 0.782 116.442 115.700 -0.066 0.000 2.356 9 S HA -0.176 4.294 4.470 -0.000 0.000 0.223 9 S C 2.151 176.739 174.600 -0.019 0.000 1.032 9 S CA 1.243 59.421 58.200 -0.036 0.000 1.005 9 S CB -0.346 62.836 63.200 -0.029 0.000 0.867 9 S HN 0.444 nan 8.310 nan 0.000 0.449 10 A N 1.342 124.144 122.820 -0.029 0.000 1.902 10 A HA -0.049 4.270 4.320 -0.000 0.000 0.217 10 A C 2.383 179.996 177.584 0.049 0.000 1.181 10 A CA 1.578 53.616 52.037 0.001 0.000 0.623 10 A CB -1.000 17.988 19.000 -0.020 0.000 0.818 10 A HN 0.336 nan 8.150 nan 0.000 0.443 11 V N -0.709 119.174 119.914 -0.052 0.000 2.295 11 V HA -0.221 3.899 4.120 -0.000 0.000 0.246 11 V C 2.765 178.915 176.094 0.093 0.000 1.049 11 V CA 2.516 64.732 62.300 -0.140 0.000 1.024 11 V CB -1.060 30.500 31.823 -0.438 0.000 0.648 11 V HN 0.606 nan 8.190 nan 0.000 0.447 12 T N -0.074 114.505 114.554 0.041 0.000 2.737 12 T HA -0.127 4.223 4.350 -0.000 0.000 0.265 12 T C 2.028 176.819 174.700 0.153 0.000 1.038 12 T CA 1.620 63.777 62.100 0.095 0.000 1.144 12 T CB -0.355 68.523 68.868 0.016 0.000 0.866 12 T HN 0.562 nan 8.240 nan 0.000 0.434 13 A N 0.904 123.784 122.820 0.100 0.000 1.877 13 A HA -0.029 4.291 4.320 -0.000 0.000 0.216 13 A C 2.236 179.869 177.584 0.082 0.000 1.186 13 A CA 1.402 53.486 52.037 0.077 0.000 0.620 13 A CB -0.876 18.147 19.000 0.039 0.000 0.822 13 A HN 0.438 nan 8.150 nan 0.000 0.443 14 L N -1.451 119.836 121.223 0.107 0.000 2.093 14 L HA -0.110 4.230 4.340 -0.000 0.000 0.208 14 L C 2.316 179.244 176.870 0.097 0.000 1.085 14 L CA 1.523 56.349 54.840 -0.023 0.000 0.755 14 L CB -0.368 41.670 42.059 -0.034 0.000 0.904 14 L HN 0.697 nan 8.230 nan 0.000 0.435 15 W N 0.143 121.522 121.300 0.132 0.000 2.392 15 W HA -0.122 4.538 4.660 -0.000 0.000 0.279 15 W C 1.818 178.416 176.519 0.132 0.000 1.225 15 W CA 1.184 58.639 57.345 0.183 0.000 1.233 15 W CB -0.211 29.385 29.460 0.226 0.000 1.122 15 W HN 0.376 nan 8.180 nan 0.000 0.561 16 G N 0.293 109.194 108.800 0.170 0.000 2.534 16 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.217 16 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.217 16 G C 1.455 176.374 174.900 0.031 0.000 1.128 16 G CA 0.353 45.504 45.100 0.085 0.000 0.784 16 G HN 0.212 nan 8.290 nan 0.000 0.542 17 K N -0.156 120.271 120.400 0.046 0.000 2.374 17 K HA 0.223 4.543 4.320 -0.000 0.000 0.196 17 K C 0.015 176.692 176.600 0.128 0.000 1.023 17 K CA -0.243 56.118 56.287 0.122 0.000 1.103 17 K CB 1.071 33.728 32.500 0.261 0.000 0.848 17 K HN 0.104 nan 8.250 nan 0.000 0.528 18 V N 2.713 122.577 119.914 -0.082 0.000 2.498 18 V HA 0.037 4.157 4.120 -0.000 0.000 0.279 18 V C 0.021 175.929 176.094 -0.310 0.000 1.048 18 V CA -0.760 61.384 62.300 -0.260 0.000 0.967 18 V CB 1.068 32.416 31.823 -0.792 0.000 0.988 18 V HN 0.201 nan 8.190 nan 0.000 0.473 19 N N 4.695 123.235 118.700 -0.267 0.000 2.558 19 N HA 0.156 4.896 4.740 -0.000 0.000 0.233 19 N C 0.707 176.086 175.510 -0.218 0.000 1.038 19 N CA -0.057 52.873 53.050 -0.201 0.000 0.934 19 N CB 1.401 39.793 38.487 -0.159 0.000 1.175 19 N HN 0.346 nan 8.380 nan 0.000 0.512 20 V N 3.226 123.034 119.914 -0.176 0.000 2.278 20 V HA -0.313 3.807 4.120 -0.000 0.000 0.251 20 V C 1.486 177.541 176.094 -0.066 0.000 1.062 20 V CA 2.038 64.281 62.300 -0.095 0.000 1.038 20 V CB -0.497 31.345 31.823 0.031 0.000 0.646 20 V HN 0.623 nan 8.190 nan 0.000 0.447 21 D N -0.519 119.846 120.400 -0.059 0.000 2.156 21 D HA -0.235 4.405 4.640 -0.000 0.000 0.190 21 D C 2.264 178.518 176.300 -0.078 0.000 0.998 21 D CA 1.945 55.914 54.000 -0.051 0.000 0.842 21 D CB -0.369 40.401 40.800 -0.050 0.000 0.974 21 D HN 0.612 nan 8.370 nan 0.000 0.447 22 E N 0.331 120.463 120.200 -0.114 0.000 2.038 22 E HA -0.162 4.187 4.350 -0.000 0.000 0.195 22 E C 2.143 178.644 176.600 -0.164 0.000 1.000 22 E CA 1.227 57.542 56.400 -0.142 0.000 0.803 22 E CB -0.097 29.491 29.700 -0.187 0.000 0.750 22 E HN 0.113 nan 8.360 nan 0.000 0.448 23 V N 0.923 120.713 119.914 -0.206 0.000 2.427 23 V HA -0.142 3.978 4.120 -0.000 0.000 0.248 23 V C 2.507 178.532 176.094 -0.115 0.000 1.051 23 V CA 1.718 63.896 62.300 -0.203 0.000 1.048 23 V CB -0.835 30.826 31.823 -0.270 0.000 0.666 23 V HN 0.489 nan 8.190 nan 0.000 0.456 24 G N 0.314 109.067 108.800 -0.079 0.000 2.421 24 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.216 24 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.216 24 G C 1.636 176.510 174.900 -0.043 0.000 1.171 24 G CA 0.954 46.031 45.100 -0.039 0.000 0.775 24 G HN 0.569 nan 8.290 nan 0.000 0.543 25 G N -0.022 108.747 108.800 -0.051 0.000 2.408 25 G HA2 -0.096 3.864 3.960 -0.000 0.000 0.217 25 G HA3 -0.096 3.864 3.960 -0.000 0.000 0.217 25 G C 1.631 176.502 174.900 -0.047 0.000 1.150 25 G CA 0.964 46.038 45.100 -0.045 0.000 0.776 25 G HN 0.399 nan 8.290 nan 0.000 0.542 26 E N 0.524 120.687 120.200 -0.062 0.000 2.072 26 E HA -0.048 4.302 4.350 -0.000 0.000 0.191 26 E C 2.926 179.497 176.600 -0.050 0.000 0.985 26 E CA 0.929 57.294 56.400 -0.058 0.000 0.801 26 E CB -0.132 29.526 29.700 -0.069 0.000 0.750 26 E HN 0.349 nan 8.360 nan 0.000 0.452 27 A N 1.089 123.879 122.820 -0.051 0.000 1.873 27 A HA -0.144 4.176 4.320 -0.000 0.000 0.215 27 A C 2.204 179.780 177.584 -0.014 0.000 1.186 27 A CA 0.995 53.010 52.037 -0.037 0.000 0.616 27 A CB -0.642 18.328 19.000 -0.050 0.000 0.823 27 A HN 0.246 nan 8.150 nan 0.000 0.442 28 L N 0.113 121.328 121.223 -0.014 0.000 2.046 28 L HA -0.039 4.301 4.340 -0.000 0.000 0.208 28 L C 2.393 179.253 176.870 -0.017 0.000 1.077 28 L CA 2.239 57.077 54.840 -0.003 0.000 0.747 28 L CB -0.798 41.261 42.059 -0.000 0.000 0.896 28 L HN 0.321 nan 8.230 nan 0.000 0.432 29 G N -1.173 107.612 108.800 -0.025 0.000 2.408 29 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.217 29 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.217 29 G C 1.761 176.643 174.900 -0.031 0.000 1.150 29 G CA 0.634 45.717 45.100 -0.028 0.000 0.776 29 G HN 0.349 nan 8.290 nan 0.000 0.542 30 R N -0.710 119.769 120.500 -0.035 0.000 2.092 30 R HA 0.044 4.384 4.340 -0.000 0.000 0.231 30 R C 2.451 178.731 176.300 -0.034 0.000 1.119 30 R CA 0.865 56.934 56.100 -0.052 0.000 0.970 30 R CB -0.449 29.814 30.300 -0.062 0.000 0.864 30 R HN 0.353 nan 8.270 nan 0.000 0.440 31 L N 0.741 121.979 121.223 0.025 0.000 2.013 31 L HA -0.201 4.139 4.340 -0.000 0.000 0.212 31 L C 1.785 178.695 176.870 0.067 0.000 1.073 31 L CA 1.744 56.650 54.840 0.109 0.000 0.753 31 L CB -0.407 41.728 42.059 0.125 0.000 0.890 31 L HN 0.097 nan 8.230 nan 0.000 0.432 32 L N -1.456 119.784 121.223 0.028 0.000 2.201 32 L HA -0.121 4.219 4.340 -0.000 0.000 0.212 32 L C 2.323 179.177 176.870 -0.027 0.000 1.105 32 L CA 1.178 56.030 54.840 0.020 0.000 0.775 32 L CB -0.855 41.211 42.059 0.012 0.000 0.913 32 L HN 0.134 nan 8.230 nan 0.000 0.440 33 V N -2.033 117.845 119.914 -0.061 0.000 2.426 33 V HA -0.110 4.010 4.120 -0.000 0.000 0.242 33 V C 2.254 178.244 176.094 -0.174 0.000 1.036 33 V CA 0.985 63.229 62.300 -0.093 0.000 1.044 33 V CB 0.001 31.773 31.823 -0.085 0.000 0.688 33 V HN 0.155 nan 8.190 nan 0.000 0.462 34 V N -1.276 118.471 119.914 -0.279 0.000 2.548 34 V HA -0.090 4.030 4.120 -0.000 0.000 0.249 34 V C 0.679 176.307 176.094 -0.778 0.000 1.055 34 V CA 1.280 63.246 62.300 -0.556 0.000 1.065 34 V CB -0.561 30.842 31.823 -0.699 0.000 0.681 34 V HN 0.628 nan 8.190 nan 0.000 0.462 35 Y N 0.155 120.324 120.300 -0.218 0.000 2.658 35 Y HA 0.386 4.936 4.550 -0.000 0.000 0.362 35 Y C -1.664 173.891 175.900 -0.575 0.000 1.017 35 Y CA -2.927 54.849 58.100 -0.540 0.000 1.134 35 Y CB 0.383 38.479 38.460 -0.606 0.000 1.144 35 Y HN 0.110 nan 8.280 nan 0.000 0.655 36 P HA -0.249 nan 4.420 nan 0.000 0.220 36 P C 0.915 178.200 177.300 -0.025 0.000 1.144 36 P CA 1.663 64.713 63.100 -0.083 0.000 0.800 36 P CB -0.055 31.641 31.700 -0.008 0.000 0.772 37 Y N 0.248 120.609 120.300 0.101 0.000 2.421 37 Y HA -0.078 4.472 4.550 -0.000 0.000 0.292 37 Y C 2.292 178.225 175.900 0.056 0.000 1.136 37 Y CA 1.238 59.368 58.100 0.050 0.000 1.255 37 Y CB -2.609 35.873 38.460 0.036 0.000 0.991 37 Y HN -0.026 nan 8.280 nan 0.000 0.552 38 T N -1.870 112.693 114.554 0.016 0.000 3.098 38 T HA -0.167 4.183 4.350 -0.000 0.000 0.266 38 T C 1.246 176.126 174.700 0.299 0.000 1.145 38 T CA 1.086 63.313 62.100 0.212 0.000 1.092 38 T CB -0.489 68.510 68.868 0.218 0.000 0.908 38 T HN 0.615 nan 8.240 nan 0.000 0.526 39 Q N 1.041 120.951 119.800 0.184 0.000 2.436 39 Q HA -0.021 4.319 4.340 -0.000 0.000 0.209 39 Q C 2.463 178.484 176.000 0.036 0.000 0.965 39 Q CA 0.794 56.720 55.803 0.205 0.000 0.910 39 Q CB -0.349 28.461 28.738 0.121 0.000 0.980 39 Q HN 0.773 nan 8.270 nan 0.000 0.491 40 R N 0.160 120.580 120.500 -0.133 0.000 2.170 40 R HA -0.151 4.189 4.340 -0.000 0.000 0.242 40 R C 0.964 176.946 176.300 -0.530 0.000 1.145 40 R CA 1.529 57.413 56.100 -0.360 0.000 0.984 40 R CB -0.434 29.557 30.300 -0.516 0.000 0.869 40 R HN 0.192 nan 8.270 nan 0.000 0.455 41 F N -0.288 119.429 119.950 -0.389 0.000 2.743 41 F HA 0.230 4.757 4.527 -0.000 0.000 0.297 41 F C 0.395 175.648 175.800 -0.913 0.000 1.131 41 F CA 0.045 57.602 58.000 -0.738 0.000 1.426 41 F CB 0.351 38.660 39.000 -1.153 0.000 1.116 41 F HN -0.112 nan 8.300 nan 0.000 0.583 42 F N -0.315 119.509 119.950 -0.210 0.000 2.818 42 F HA 0.280 4.807 4.527 -0.000 0.000 0.369 42 F C 1.309 176.909 175.800 -0.334 0.000 1.327 42 F CA -0.900 56.741 58.000 -0.597 0.000 1.211 42 F CB -0.403 38.047 39.000 -0.917 0.000 1.036 42 F HN -0.132 nan 8.300 nan 0.000 0.510 43 E N 0.086 120.255 120.200 -0.052 0.000 2.153 43 E HA -0.179 4.171 4.350 -0.000 0.000 0.194 43 E C 2.127 178.774 176.600 0.078 0.000 0.988 43 E CA 1.644 58.053 56.400 0.013 0.000 0.811 43 E CB -0.194 29.499 29.700 -0.013 0.000 0.746 43 E HN 0.454 nan 8.360 nan 0.000 0.466 44 S N 0.089 115.851 115.700 0.103 0.000 2.561 44 S HA -0.026 4.444 4.470 -0.000 0.000 0.225 44 S C 1.570 176.378 174.600 0.347 0.000 0.977 44 S CA 0.029 58.342 58.200 0.188 0.000 0.926 44 S CB -0.303 63.002 63.200 0.175 0.000 0.769 44 S HN 0.008 nan 8.310 nan 0.000 0.533 45 F N 2.666 122.671 119.950 0.092 0.000 2.456 45 F HA 0.369 4.896 4.527 -0.000 0.000 0.298 45 F C 1.994 177.820 175.800 0.044 0.000 1.104 45 F CA -0.137 57.904 58.000 0.068 0.000 1.435 45 F CB -0.892 38.150 39.000 0.070 0.000 1.078 45 F HN 0.534 nan 8.300 nan 0.000 0.546 46 G N -0.177 108.764 108.800 0.236 0.000 2.408 46 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.204 46 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.204 46 G C -1.102 173.865 174.900 0.111 0.000 1.186 46 G CA -0.392 44.788 45.100 0.135 0.000 1.139 46 G HN 0.158 nan 8.290 nan 0.000 0.563 47 D N 0.872 121.320 120.400 0.080 0.000 2.325 47 D HA 0.544 5.184 4.640 -0.000 0.000 0.251 47 D C 1.154 177.492 176.300 0.063 0.000 1.196 47 D CA -0.048 53.988 54.000 0.059 0.000 0.866 47 D CB 0.418 41.242 40.800 0.040 0.000 1.101 47 D HN 0.420 nan 8.370 nan 0.000 0.476 48 L N 3.201 124.461 121.223 0.061 0.000 3.168 48 L HA 0.101 4.441 4.340 -0.000 0.000 0.277 48 L C 1.765 178.656 176.870 0.035 0.000 1.245 48 L CA -0.140 54.734 54.840 0.057 0.000 1.035 48 L CB 0.160 42.266 42.059 0.080 0.000 1.399 48 L HN 0.429 nan 8.230 nan 0.000 0.580 49 S N -1.335 114.382 115.700 0.029 0.000 2.447 49 S HA -0.046 4.424 4.470 -0.000 0.000 0.233 49 S C 1.024 175.630 174.600 0.010 0.000 1.006 49 S CA 0.760 58.971 58.200 0.019 0.000 0.957 49 S CB -0.404 62.806 63.200 0.018 0.000 0.773 49 S HN 0.476 nan 8.310 nan 0.000 0.507 50 T N -2.793 111.766 114.554 0.007 0.000 2.906 50 T HA 0.594 4.944 4.350 -0.000 0.000 0.295 50 T C -2.607 172.089 174.700 -0.007 0.000 1.061 50 T CA -1.971 60.128 62.100 -0.002 0.000 1.000 50 T CB 1.868 70.735 68.868 -0.002 0.000 1.103 50 T HN -0.188 nan 8.240 nan 0.000 0.486 51 P HA -0.082 nan 4.420 nan 0.000 0.216 51 P C 0.974 178.263 177.300 -0.019 0.000 1.153 51 P CA 1.162 64.247 63.100 -0.024 0.000 0.858 51 P CB 0.038 31.718 31.700 -0.034 0.000 0.789 52 D N -0.407 119.984 120.400 -0.015 0.000 2.097 52 D HA -0.116 4.524 4.640 -0.000 0.000 0.195 52 D C 2.079 178.375 176.300 -0.007 0.000 0.989 52 D CA 1.639 55.631 54.000 -0.012 0.000 0.827 52 D CB -0.734 40.059 40.800 -0.011 0.000 0.966 52 D HN 0.071 nan 8.370 nan 0.000 0.456 53 A N 0.809 123.628 122.820 -0.001 0.000 1.883 53 A HA -0.158 4.162 4.320 -0.000 0.000 0.217 53 A C 2.589 180.180 177.584 0.011 0.000 1.186 53 A CA 1.494 53.536 52.037 0.007 0.000 0.624 53 A CB -0.816 18.192 19.000 0.014 0.000 0.822 53 A HN 0.146 nan 8.150 nan 0.000 0.444 54 V N 0.119 120.038 119.914 0.009 0.000 2.261 54 V HA -0.283 3.837 4.120 -0.000 0.000 0.246 54 V C 2.672 178.766 176.094 -0.001 0.000 1.047 54 V CA 2.046 64.353 62.300 0.013 0.000 1.015 54 V CB -0.716 31.109 31.823 0.004 0.000 0.642 54 V HN 0.519 nan 8.190 nan 0.000 0.446 55 M N 0.577 120.169 119.600 -0.013 0.000 2.279 55 M HA -0.035 4.445 4.480 -0.000 0.000 0.264 55 M C 2.015 178.302 176.300 -0.022 0.000 1.062 55 M CA 1.900 57.187 55.300 -0.021 0.000 1.099 55 M CB -1.533 31.052 32.600 -0.025 0.000 1.394 55 M HN 0.460 nan 8.290 nan 0.000 0.426 56 G N -0.056 108.734 108.800 -0.017 0.000 3.088 56 G HA2 -0.043 3.917 3.960 -0.000 0.000 0.217 56 G HA3 -0.043 3.917 3.960 -0.000 0.000 0.217 56 G C 0.509 175.395 174.900 -0.023 0.000 1.159 56 G CA -0.305 44.783 45.100 -0.020 0.000 0.760 56 G HN 0.375 nan 8.290 nan 0.000 0.550 57 N N 1.173 119.860 118.700 -0.020 0.000 2.497 57 N HA 0.140 4.880 4.740 -0.000 0.000 0.268 57 N C -1.727 173.742 175.510 -0.068 0.000 1.171 57 N CA -1.330 51.702 53.050 -0.030 0.000 0.948 57 N CB 2.341 40.830 38.487 0.004 0.000 1.069 57 N HN -0.108 nan 8.380 nan 0.000 0.460 58 P HA 0.079 nan 4.420 nan 0.000 0.224 58 P C 0.698 177.890 177.300 -0.180 0.000 1.157 58 P CA 0.971 64.009 63.100 -0.104 0.000 0.799 58 P CB 0.509 32.163 31.700 -0.078 0.000 0.809 59 K N -0.380 119.844 120.400 -0.292 0.000 2.057 59 K HA -0.048 4.272 4.320 -0.000 0.000 0.206 59 K C 1.897 178.083 176.600 -0.690 0.000 1.050 59 K CA 1.044 56.949 56.287 -0.636 0.000 0.935 59 K CB -0.912 30.984 32.500 -1.006 0.000 0.715 59 K HN -0.079 nan 8.250 nan 0.000 0.439 60 V N 1.636 121.333 119.914 -0.361 0.000 2.407 60 V HA -0.270 3.850 4.120 -0.000 0.000 0.248 60 V C 1.903 177.968 176.094 -0.049 0.000 1.055 60 V CA 1.724 63.980 62.300 -0.072 0.000 1.049 60 V CB -0.355 31.480 31.823 0.019 0.000 0.662 60 V HN 0.279 nan 8.190 nan 0.000 0.455 61 K N 0.375 120.727 120.400 -0.080 0.000 2.025 61 K HA -0.073 4.247 4.320 -0.000 0.000 0.207 61 K C 2.346 178.921 176.600 -0.042 0.000 1.049 61 K CA 1.453 57.707 56.287 -0.055 0.000 0.933 61 K CB -0.459 32.006 32.500 -0.058 0.000 0.714 61 K HN 0.450 nan 8.250 nan 0.000 0.438 62 A N 0.925 123.707 122.820 -0.064 0.000 1.902 62 A HA -0.227 4.093 4.320 -0.000 0.000 0.217 62 A C 1.971 179.580 177.584 0.041 0.000 1.181 62 A CA 1.810 53.831 52.037 -0.028 0.000 0.623 62 A CB -0.752 18.211 19.000 -0.062 0.000 0.818 62 A HN 0.334 nan 8.150 nan 0.000 0.443 63 H N -0.325 118.715 119.070 -0.051 0.000 2.353 63 H HA -0.011 4.545 4.556 -0.000 0.000 0.300 63 H C 2.212 177.587 175.328 0.079 0.000 1.090 63 H CA 1.597 57.688 56.048 0.072 0.000 1.327 63 H CB -0.579 29.312 29.762 0.214 0.000 1.383 63 H HN 0.356 nan 8.280 nan 0.000 0.508 64 G N 0.193 108.998 108.800 0.009 0.000 2.422 64 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.218 64 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.218 64 G C 1.728 176.607 174.900 -0.035 0.000 1.146 64 G CA 0.740 45.819 45.100 -0.034 0.000 0.769 64 G HN 0.361 nan 8.290 nan 0.000 0.547 65 K N 0.049 120.439 120.400 -0.018 0.000 2.026 65 K HA -0.042 4.278 4.320 -0.000 0.000 0.208 65 K C 2.539 179.153 176.600 0.023 0.000 1.048 65 K CA 1.240 57.531 56.287 0.006 0.000 0.929 65 K CB -0.142 32.363 32.500 0.008 0.000 0.713 65 K HN 0.162 nan 8.250 nan 0.000 0.439 66 K N 0.471 120.868 120.400 -0.006 0.000 2.002 66 K HA -0.134 4.186 4.320 -0.000 0.000 0.209 66 K C 2.034 178.642 176.600 0.012 0.000 1.048 66 K CA 1.363 57.656 56.287 0.011 0.000 0.930 66 K CB -0.059 32.442 32.500 0.002 0.000 0.714 66 K HN -0.041 nan 8.250 nan 0.000 0.438 67 V N 1.318 121.176 119.914 -0.093 0.000 2.261 67 V HA -0.247 3.873 4.120 -0.000 0.000 0.246 67 V C 2.223 178.387 176.094 0.116 0.000 1.047 67 V CA 1.487 63.776 62.300 -0.018 0.000 1.015 67 V CB -0.301 31.456 31.823 -0.110 0.000 0.642 67 V HN 0.277 nan 8.190 nan 0.000 0.446 68 L N 0.677 121.971 121.223 0.119 0.000 2.376 68 L HA 0.073 4.413 4.340 -0.000 0.000 0.219 68 L C 2.276 179.356 176.870 0.349 0.000 1.133 68 L CA 1.652 56.641 54.840 0.249 0.000 0.816 68 L CB -0.911 41.255 42.059 0.179 0.000 0.933 68 L HN 0.318 nan 8.230 nan 0.000 0.449 69 G N -1.180 107.756 108.800 0.228 0.000 2.421 69 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.216 69 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.216 69 G C 1.642 176.684 174.900 0.236 0.000 1.171 69 G CA 0.676 45.906 45.100 0.216 0.000 0.775 69 G HN 0.496 nan 8.290 nan 0.000 0.543 70 A N 0.222 123.183 122.820 0.234 0.000 1.930 70 A HA 0.136 4.456 4.320 -0.000 0.000 0.217 70 A C 2.150 179.934 177.584 0.333 0.000 1.175 70 A CA 1.416 53.604 52.037 0.252 0.000 0.627 70 A CB -0.530 18.637 19.000 0.278 0.000 0.815 70 A HN 0.373 nan 8.150 nan 0.000 0.443 71 F N 1.020 121.092 119.950 0.203 0.000 2.069 71 F HA -0.212 4.315 4.527 -0.000 0.000 0.298 71 F C 2.772 178.609 175.800 0.062 0.000 1.113 71 F CA 2.088 60.173 58.000 0.142 0.000 1.214 71 F CB -0.424 38.622 39.000 0.077 0.000 0.978 71 F HN 0.252 nan 8.300 nan 0.000 0.474 72 S N -0.089 115.789 115.700 0.297 0.000 2.383 72 S HA -0.234 4.236 4.470 -0.000 0.000 0.229 72 S C 1.775 176.390 174.600 0.026 0.000 1.030 72 S CA 1.982 60.304 58.200 0.202 0.000 1.002 72 S CB -0.668 62.899 63.200 0.611 0.000 0.829 72 S HN 0.516 nan 8.310 nan 0.000 0.467 73 D N 0.615 121.055 120.400 0.066 0.000 2.178 73 D HA 0.046 4.686 4.640 -0.000 0.000 0.202 73 D C 2.083 178.372 176.300 -0.017 0.000 0.974 73 D CA 1.140 55.158 54.000 0.029 0.000 0.841 73 D CB -0.989 39.833 40.800 0.037 0.000 0.953 73 D HN 0.547 nan 8.370 nan 0.000 0.478 74 G N 0.638 109.381 108.800 -0.095 0.000 2.422 74 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.218 74 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.218 74 G C 1.670 176.453 174.900 -0.194 0.000 1.140 74 G CA 0.050 45.072 45.100 -0.130 0.000 0.775 74 G HN 0.256 nan 8.290 nan 0.000 0.545 75 L N 0.565 121.579 121.223 -0.349 0.000 2.265 75 L HA -0.073 4.267 4.340 -0.000 0.000 0.215 75 L C 3.210 179.904 176.870 -0.294 0.000 1.117 75 L CA 0.858 55.459 54.840 -0.398 0.000 0.782 75 L CB -0.285 41.432 42.059 -0.570 0.000 0.914 75 L HN 0.340 nan 8.230 nan 0.000 0.441 76 A N -1.115 121.524 122.820 -0.301 0.000 2.067 76 A HA -0.115 4.205 4.320 -0.000 0.000 0.217 76 A C 0.770 177.892 177.584 -0.769 0.000 1.156 76 A CA 0.844 52.599 52.037 -0.470 0.000 0.683 76 A CB -0.479 18.228 19.000 -0.489 0.000 0.808 76 A HN 0.540 nan 8.150 nan 0.000 0.455 77 H N -1.106 117.871 119.070 -0.155 0.000 2.591 77 H HA 0.375 4.931 4.556 -0.000 0.000 0.241 77 H C 0.756 176.005 175.328 -0.133 0.000 1.292 77 H CA -0.425 55.538 56.048 -0.141 0.000 1.022 77 H CB 0.157 29.816 29.762 -0.173 0.000 1.875 77 H HN 0.199 nan 8.280 nan 0.000 0.570 78 L N 0.057 121.228 121.223 -0.087 0.000 2.447 78 L HA -0.165 4.175 4.340 -0.000 0.000 0.225 78 L C 1.009 177.853 176.870 -0.043 0.000 1.148 78 L CA 1.099 55.890 54.840 -0.082 0.000 0.808 78 L CB 0.056 42.037 42.059 -0.130 0.000 0.928 78 L HN 0.498 nan 8.230 nan 0.000 0.448 79 D N -0.505 119.880 120.400 -0.025 0.000 2.289 79 D HA -0.064 4.576 4.640 -0.000 0.000 0.207 79 D C 0.727 177.020 176.300 -0.011 0.000 0.966 79 D CA 0.846 54.838 54.000 -0.013 0.000 0.868 79 D CB 0.066 40.859 40.800 -0.011 0.000 0.943 79 D HN 0.154 nan 8.370 nan 0.000 0.514 80 N N 0.249 118.946 118.700 -0.006 0.000 2.697 80 N HA 0.123 4.863 4.740 -0.000 0.000 0.253 80 N C 0.682 176.168 175.510 -0.040 0.000 1.604 80 N CA -0.065 52.968 53.050 -0.028 0.000 0.772 80 N CB 0.151 38.614 38.487 -0.040 0.000 1.267 80 N HN -0.113 nan 8.380 nan 0.000 0.510 81 L N 0.338 121.558 121.223 -0.004 0.000 2.056 81 L HA -0.055 4.284 4.340 -0.000 0.000 0.207 81 L C 2.110 179.049 176.870 0.115 0.000 1.078 81 L CA 1.023 55.913 54.840 0.082 0.000 0.749 81 L CB -0.096 42.027 42.059 0.107 0.000 0.901 81 L HN 0.385 nan 8.230 nan 0.000 0.433 82 K N -0.003 120.414 120.400 0.028 0.000 1.991 82 K HA -0.171 4.148 4.320 -0.000 0.000 0.212 82 K C 2.059 178.672 176.600 0.022 0.000 1.049 82 K CA 1.602 57.895 56.287 0.009 0.000 0.932 82 K CB -0.513 31.917 32.500 -0.117 0.000 0.717 82 K HN 0.387 nan 8.250 nan 0.000 0.441 83 G N -0.016 108.764 108.800 -0.033 0.000 2.418 83 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.217 83 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.217 83 G C 1.455 176.279 174.900 -0.126 0.000 1.158 83 G CA 1.311 46.375 45.100 -0.059 0.000 0.771 83 G HN 0.257 nan 8.290 nan 0.000 0.545 84 T N 0.753 115.175 114.554 -0.220 0.000 2.788 84 T HA -0.049 4.301 4.350 -0.000 0.000 0.268 84 T C 1.674 176.076 174.700 -0.496 0.000 1.044 84 T CA 0.858 62.688 62.100 -0.449 0.000 1.139 84 T CB -0.244 68.242 68.868 -0.638 0.000 0.867 84 T HN 0.237 nan 8.240 nan 0.000 0.454 85 F N 0.683 120.587 119.950 -0.076 0.000 2.727 85 F HA 0.510 5.037 4.527 -0.000 0.000 0.302 85 F C 2.099 177.890 175.800 -0.014 0.000 1.097 85 F CA -0.698 57.267 58.000 -0.058 0.000 1.330 85 F CB -0.594 38.352 39.000 -0.090 0.000 1.084 85 F HN 0.072 nan 8.300 nan 0.000 0.578 86 A N 0.091 122.979 122.820 0.114 0.000 1.884 86 A HA -0.265 4.055 4.320 -0.000 0.000 0.219 86 A C 2.343 179.985 177.584 0.098 0.000 1.197 86 A CA 2.760 54.864 52.037 0.110 0.000 0.637 86 A CB -1.267 17.773 19.000 0.066 0.000 0.827 86 A HN 0.307 nan 8.150 nan 0.000 0.450 87 T N 0.071 114.662 114.554 0.063 0.000 2.788 87 T HA -0.045 4.305 4.350 -0.000 0.000 0.268 87 T C 1.787 176.548 174.700 0.102 0.000 1.044 87 T CA 1.332 63.468 62.100 0.060 0.000 1.139 87 T CB -0.310 68.574 68.868 0.027 0.000 0.867 87 T HN 0.350 nan 8.240 nan 0.000 0.454 88 L N 0.639 121.955 121.223 0.156 0.000 2.141 88 L HA -0.071 4.268 4.340 -0.000 0.000 0.209 88 L C 2.836 179.884 176.870 0.298 0.000 1.094 88 L CA 0.856 55.846 54.840 0.250 0.000 0.763 88 L CB -0.459 41.778 42.059 0.297 0.000 0.908 88 L HN 0.296 nan 8.230 nan 0.000 0.437 89 S N 0.041 115.863 115.700 0.203 0.000 2.356 89 S HA -0.211 4.259 4.470 -0.000 0.000 0.223 89 S C 1.760 176.436 174.600 0.127 0.000 1.032 89 S CA 1.584 59.907 58.200 0.205 0.000 1.005 89 S CB -0.049 63.283 63.200 0.220 0.000 0.867 89 S HN 0.476 nan 8.310 nan 0.000 0.449 90 E N 0.443 120.693 120.200 0.083 0.000 2.150 90 E HA -0.101 4.248 4.350 -0.000 0.000 0.193 90 E C 2.084 178.666 176.600 -0.030 0.000 0.985 90 E CA 1.046 57.453 56.400 0.011 0.000 0.814 90 E CB -0.268 29.450 29.700 0.030 0.000 0.752 90 E HN 0.420 nan 8.360 nan 0.000 0.466 91 L N 0.656 121.890 121.223 0.019 0.000 2.017 91 L HA -0.191 4.148 4.340 -0.000 0.000 0.208 91 L C 2.036 178.833 176.870 -0.122 0.000 1.073 91 L CA 1.988 56.804 54.840 -0.041 0.000 0.745 91 L CB -0.339 41.717 42.059 -0.006 0.000 0.894 91 L HN 0.059 nan 8.230 nan 0.000 0.432 92 H N -1.886 117.169 119.070 -0.024 0.000 2.352 92 H HA -0.216 4.340 4.556 -0.000 0.000 0.299 92 H C 2.400 177.648 175.328 -0.134 0.000 1.097 92 H CA 2.069 58.144 56.048 0.044 0.000 1.311 92 H CB -0.578 29.400 29.762 0.360 0.000 1.377 92 H HN 0.591 nan 8.280 nan 0.000 0.504 93 C N 0.406 119.474 119.300 -0.388 0.000 2.587 93 C HA -0.095 4.365 4.460 -0.000 0.000 0.282 93 C C 2.246 176.996 174.990 -0.400 0.000 1.277 93 C CA 1.177 59.738 59.018 -0.762 0.000 1.702 93 C CB -0.506 26.452 27.740 -1.303 0.000 2.113 93 C HN 0.554 nan 8.230 nan 0.000 0.490 94 D N 0.246 120.469 120.400 -0.295 0.000 2.194 94 D HA -0.027 4.613 4.640 -0.000 0.000 0.204 94 D C 2.208 178.301 176.300 -0.345 0.000 0.964 94 D CA 1.053 54.937 54.000 -0.193 0.000 0.846 94 D CB -0.258 40.519 40.800 -0.040 0.000 0.962 94 D HN 0.472 nan 8.370 nan 0.000 0.490 95 K N -0.034 120.142 120.400 -0.374 0.000 2.240 95 K HA 0.242 4.562 4.320 -0.000 0.000 0.202 95 K C 2.216 178.523 176.600 -0.488 0.000 1.053 95 K CA 0.110 56.187 56.287 -0.351 0.000 0.973 95 K CB -0.105 32.292 32.500 -0.172 0.000 0.924 95 K HN 0.153 nan 8.250 nan 0.000 0.477 96 L N 0.418 121.390 121.223 -0.418 0.000 2.270 96 L HA 0.057 4.397 4.340 -0.000 0.000 0.210 96 L C -0.205 176.579 176.870 -0.142 0.000 1.104 96 L CA 0.307 54.991 54.840 -0.261 0.000 0.804 96 L CB -0.561 41.335 42.059 -0.271 0.000 0.937 96 L HN 0.371 nan 8.230 nan 0.000 0.450 97 H N -0.850 118.247 119.070 0.044 0.000 2.756 97 H HA -0.096 4.460 4.556 -0.000 0.000 0.315 97 H C -0.365 175.095 175.328 0.220 0.000 1.210 97 H CA 0.091 56.206 56.048 0.111 0.000 1.150 97 H CB -2.176 27.642 29.762 0.094 0.000 1.463 97 H HN 0.079 nan 8.280 nan 0.000 0.427 98 V N 1.605 121.643 119.914 0.207 0.000 2.364 98 V HA 0.037 4.157 4.120 -0.000 0.000 0.272 98 V C 0.965 177.084 176.094 0.040 0.000 1.036 98 V CA -0.553 61.737 62.300 -0.016 0.000 0.880 98 V CB 1.716 33.391 31.823 -0.246 0.000 0.991 98 V HN 0.310 nan 8.190 nan 0.000 0.460 99 D N 7.955 128.382 120.400 0.045 0.000 2.472 99 D HA 0.069 4.709 4.640 -0.000 0.000 0.248 99 D C -1.466 174.552 176.300 -0.469 0.000 1.174 99 D CA -1.644 52.296 54.000 -0.100 0.000 0.883 99 D CB 1.710 42.516 40.800 0.010 0.000 1.149 99 D HN 0.237 nan 8.370 nan 0.000 0.488 100 P HA -0.146 nan 4.420 nan 0.000 0.222 100 P C 0.943 177.877 177.300 -0.611 0.000 1.142 100 P CA 0.705 63.267 63.100 -0.897 0.000 0.788 100 P CB 0.294 31.612 31.700 -0.637 0.000 0.767 101 E N 0.236 120.214 120.200 -0.370 0.000 2.160 101 E HA -0.187 4.163 4.350 -0.000 0.000 0.195 101 E C 1.714 178.178 176.600 -0.226 0.000 0.991 101 E CA 1.195 57.465 56.400 -0.217 0.000 0.810 101 E CB -1.009 28.614 29.700 -0.128 0.000 0.742 101 E HN 0.187 nan 8.360 nan 0.000 0.466 102 N N -0.277 118.230 118.700 -0.322 0.000 2.272 102 N HA -0.157 4.583 4.740 -0.000 0.000 0.185 102 N C 1.375 176.802 175.510 -0.137 0.000 1.014 102 N CA 1.022 53.939 53.050 -0.223 0.000 0.870 102 N CB -0.297 38.038 38.487 -0.252 0.000 0.975 102 N HN 0.251 nan 8.380 nan 0.000 0.433 103 F N 1.380 121.285 119.950 -0.075 0.000 2.234 103 F HA 0.031 4.558 4.527 -0.000 0.000 0.299 103 F C 2.393 178.156 175.800 -0.060 0.000 1.087 103 F CA 0.457 58.407 58.000 -0.083 0.000 1.340 103 F CB -0.659 38.263 39.000 -0.131 0.000 1.031 103 F HN -0.079 nan 8.300 nan 0.000 0.500 104 R N 0.251 120.794 120.500 0.071 0.000 2.075 104 R HA -0.050 4.290 4.340 -0.000 0.000 0.232 104 R C 2.205 178.504 176.300 -0.001 0.000 1.126 104 R CA 1.034 57.152 56.100 0.030 0.000 0.963 104 R CB -0.587 29.709 30.300 -0.007 0.000 0.858 104 R HN 0.282 nan 8.270 nan 0.000 0.435 105 L N 0.155 121.343 121.223 -0.058 0.000 2.027 105 L HA -0.168 4.172 4.340 -0.000 0.000 0.206 105 L C 2.322 179.189 176.870 -0.005 0.000 1.074 105 L CA 0.796 55.562 54.840 -0.125 0.000 0.745 105 L CB -0.485 41.398 42.059 -0.293 0.000 0.898 105 L HN 0.186 nan 8.230 nan 0.000 0.433 106 L N 0.348 121.594 121.223 0.039 0.000 2.083 106 L HA -0.075 4.265 4.340 -0.000 0.000 0.209 106 L C 2.340 179.233 176.870 0.037 0.000 1.083 106 L CA 2.032 56.910 54.840 0.063 0.000 0.752 106 L CB -0.967 41.151 42.059 0.098 0.000 0.899 106 L HN 0.142 nan 8.230 nan 0.000 0.433 107 G N -0.761 108.069 108.800 0.051 0.000 2.418 107 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.217 107 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.217 107 G C 1.439 176.380 174.900 0.068 0.000 1.158 107 G CA 0.852 45.985 45.100 0.055 0.000 0.771 107 G HN 0.444 nan 8.290 nan 0.000 0.545 108 N N 0.211 118.952 118.700 0.070 0.000 2.188 108 N HA -0.069 4.671 4.740 -0.000 0.000 0.184 108 N C 2.326 177.887 175.510 0.084 0.000 1.018 108 N CA 0.856 53.958 53.050 0.087 0.000 0.858 108 N CB -0.415 38.122 38.487 0.083 0.000 0.989 108 N HN 0.181 nan 8.380 nan 0.000 0.426 109 V N 1.355 121.320 119.914 0.084 0.000 2.343 109 V HA -0.165 3.955 4.120 -0.000 0.000 0.247 109 V C 2.335 178.436 176.094 0.011 0.000 1.051 109 V CA 0.945 63.286 62.300 0.068 0.000 1.036 109 V CB -0.490 31.393 31.823 0.101 0.000 0.654 109 V HN 0.198 nan 8.190 nan 0.000 0.451 110 L N 0.124 121.345 121.223 -0.004 0.000 1.989 110 L HA -0.136 4.204 4.340 -0.000 0.000 0.211 110 L C 2.397 179.242 176.870 -0.043 0.000 1.071 110 L CA 1.972 56.785 54.840 -0.046 0.000 0.749 110 L CB -0.680 41.315 42.059 -0.107 0.000 0.890 110 L HN 0.131 nan 8.230 nan 0.000 0.431 111 V N -0.912 119.016 119.914 0.023 0.000 2.282 111 V HA -0.411 3.708 4.120 -0.000 0.000 0.249 111 V C 2.703 178.733 176.094 -0.106 0.000 1.057 111 V CA 2.046 64.370 62.300 0.040 0.000 1.032 111 V CB -1.017 30.928 31.823 0.204 0.000 0.645 111 V HN 0.681 nan 8.190 nan 0.000 0.447 112 C N -0.686 118.592 119.300 -0.036 0.000 2.413 112 C HA -0.128 4.331 4.460 -0.000 0.000 0.276 112 C C 2.753 177.684 174.990 -0.099 0.000 1.248 112 C CA 1.117 60.105 59.018 -0.051 0.000 1.742 112 C CB -0.871 26.856 27.740 -0.022 0.000 2.017 112 C HN 0.468 nan 8.230 nan 0.000 0.481 113 V N 0.849 120.705 119.914 -0.097 0.000 2.427 113 V HA -0.181 3.939 4.120 -0.000 0.000 0.248 113 V C 2.214 178.232 176.094 -0.127 0.000 1.051 113 V CA 1.706 63.962 62.300 -0.073 0.000 1.048 113 V CB -0.545 31.237 31.823 -0.070 0.000 0.666 113 V HN 0.563 nan 8.190 nan 0.000 0.456 114 L N 0.026 121.084 121.223 -0.275 0.000 2.156 114 L HA -0.059 4.281 4.340 -0.000 0.000 0.208 114 L C 2.694 179.242 176.870 -0.537 0.000 1.095 114 L CA 1.296 55.936 54.840 -0.332 0.000 0.770 114 L CB -0.786 40.960 42.059 -0.522 0.000 0.914 114 L HN 0.333 nan 8.230 nan 0.000 0.439 115 A N -0.824 121.534 122.820 -0.770 0.000 1.898 115 A HA -0.253 4.067 4.320 -0.000 0.000 0.216 115 A C 2.252 179.800 177.584 -0.060 0.000 1.181 115 A CA 1.467 53.265 52.037 -0.399 0.000 0.620 115 A CB -0.941 17.983 19.000 -0.127 0.000 0.819 115 A HN 0.491 nan 8.150 nan 0.000 0.442 116 H N -1.811 117.171 119.070 -0.146 0.000 2.289 116 H HA -0.272 4.284 4.556 -0.000 0.000 0.296 116 H C 2.217 177.475 175.328 -0.116 0.000 1.091 116 H CA 2.318 58.307 56.048 -0.098 0.000 1.274 116 H CB -0.125 29.582 29.762 -0.091 0.000 1.364 116 H HN 0.685 nan 8.280 nan 0.000 0.490 117 H N -0.545 118.321 119.070 -0.340 0.000 2.326 117 H HA -0.103 4.453 4.556 -0.000 0.000 0.301 117 H C 1.703 176.654 175.328 -0.629 0.000 1.081 117 H CA 2.201 57.902 56.048 -0.579 0.000 1.334 117 H CB -0.261 29.064 29.762 -0.728 0.000 1.385 117 H HN 0.253 nan 8.280 nan 0.000 0.504 118 F N -0.337 119.503 119.950 -0.183 0.000 2.698 118 F HA 0.206 4.733 4.527 -0.000 0.000 0.295 118 F C 2.104 177.869 175.800 -0.058 0.000 1.124 118 F CA 0.650 58.578 58.000 -0.121 0.000 1.426 118 F CB -0.308 38.711 39.000 0.031 0.000 1.120 118 F HN 0.452 nan 8.300 nan 0.000 0.583 119 G N 1.817 110.663 108.800 0.075 0.000 2.622 119 G HA2 -0.504 3.456 3.960 -0.000 0.000 0.307 119 G HA3 -0.504 3.456 3.960 -0.000 0.000 0.307 119 G C 1.363 176.357 174.900 0.158 0.000 1.226 119 G CA 0.965 46.112 45.100 0.078 0.000 0.997 119 G HN 0.465 nan 8.290 nan 0.000 0.551 120 K N 0.921 121.386 120.400 0.108 0.000 2.209 120 K HA 0.048 4.368 4.320 -0.000 0.000 0.204 120 K C 2.004 178.676 176.600 0.119 0.000 1.048 120 K CA 2.259 58.608 56.287 0.102 0.000 0.940 120 K CB -0.210 32.327 32.500 0.061 0.000 0.729 120 K HN 0.620 nan 8.250 nan 0.000 0.451 121 E N 0.137 120.425 120.200 0.148 0.000 2.347 121 E HA -0.087 4.263 4.350 -0.000 0.000 0.196 121 E C -0.042 176.646 176.600 0.147 0.000 1.008 121 E CA 0.360 56.835 56.400 0.124 0.000 0.852 121 E CB -0.067 29.706 29.700 0.122 0.000 0.783 121 E HN 0.298 nan 8.360 nan 0.000 0.505 122 F N 2.842 122.832 119.950 0.067 0.000 2.640 122 F HA 0.053 4.580 4.527 -0.000 0.000 0.354 122 F C 0.549 176.382 175.800 0.054 0.000 1.213 122 F CA -0.479 57.555 58.000 0.056 0.000 1.314 122 F CB -0.339 38.720 39.000 0.098 0.000 1.679 122 F HN -0.207 nan 8.300 nan 0.000 0.622 123 T N 1.364 115.861 114.554 -0.096 0.000 2.860 123 T HA 0.195 4.545 4.350 -0.000 0.000 0.299 123 T C -1.522 173.084 174.700 -0.157 0.000 1.045 123 T CA -1.466 60.586 62.100 -0.080 0.000 1.071 123 T CB 1.280 70.118 68.868 -0.051 0.000 0.985 123 T HN 0.162 nan 8.240 nan 0.000 0.537 124 P HA -0.078 nan 4.420 nan 0.000 0.215 124 P C -1.448 175.797 177.300 -0.092 0.000 1.163 124 P CA 1.535 64.598 63.100 -0.062 0.000 0.894 124 P CB -1.143 30.546 31.700 -0.019 0.000 0.791 125 P HA -0.099 nan 4.420 nan 0.000 0.217 125 P C 1.566 178.798 177.300 -0.114 0.000 1.150 125 P CA 1.061 64.113 63.100 -0.079 0.000 0.832 125 P CB -0.445 31.220 31.700 -0.059 0.000 0.787 126 V N -0.029 119.774 119.914 -0.185 0.000 2.358 126 V HA -0.246 3.874 4.120 -0.000 0.000 0.246 126 V C 2.747 178.674 176.094 -0.277 0.000 1.047 126 V CA 1.840 64.012 62.300 -0.215 0.000 1.035 126 V CB -1.225 30.429 31.823 -0.283 0.000 0.658 126 V HN 0.187 nan 8.190 nan 0.000 0.452 127 Q N 0.315 119.802 119.800 -0.522 0.000 2.050 127 Q HA -0.232 4.108 4.340 -0.000 0.000 0.202 127 Q C 2.283 178.272 176.000 -0.019 0.000 0.980 127 Q CA 2.169 57.759 55.803 -0.355 0.000 0.840 127 Q CB -0.337 28.287 28.738 -0.190 0.000 0.898 127 Q HN 0.587 nan 8.270 nan 0.000 0.424 128 A N 1.008 123.804 122.820 -0.041 0.000 1.917 128 A HA -0.223 4.097 4.320 -0.000 0.000 0.219 128 A C 2.323 179.909 177.584 0.003 0.000 1.182 128 A CA 2.140 54.175 52.037 -0.003 0.000 0.633 128 A CB -1.167 17.820 19.000 -0.022 0.000 0.819 128 A HN 0.618 nan 8.150 nan 0.000 0.448 129 A N -1.876 120.930 122.820 -0.024 0.000 1.902 129 A HA -0.073 4.247 4.320 -0.000 0.000 0.217 129 A C 2.106 179.649 177.584 -0.069 0.000 1.181 129 A CA 1.553 53.546 52.037 -0.072 0.000 0.623 129 A CB -0.776 18.160 19.000 -0.108 0.000 0.818 129 A HN 0.592 nan 8.150 nan 0.000 0.443 130 Y N 0.143 120.454 120.300 0.017 0.000 2.293 130 Y HA -0.179 4.371 4.550 -0.000 0.000 0.291 130 Y C 2.824 178.795 175.900 0.119 0.000 1.137 130 Y CA 1.582 59.754 58.100 0.120 0.000 1.202 130 Y CB 0.020 38.640 38.460 0.266 0.000 0.990 130 Y HN 0.314 nan 8.280 nan 0.000 0.537 131 Q N 0.544 120.472 119.800 0.214 0.000 2.084 131 Q HA -0.194 4.146 4.340 -0.000 0.000 0.202 131 Q C 2.016 178.068 176.000 0.088 0.000 0.978 131 Q CA 1.426 57.319 55.803 0.150 0.000 0.844 131 Q CB -0.297 28.508 28.738 0.112 0.000 0.898 131 Q HN 0.509 nan 8.270 nan 0.000 0.426 132 K N 0.016 120.439 120.400 0.039 0.000 2.057 132 K HA -0.084 4.236 4.320 -0.000 0.000 0.207 132 K C 2.219 178.814 176.600 -0.009 0.000 1.049 132 K CA 1.214 57.501 56.287 0.001 0.000 0.931 132 K CB -0.077 32.399 32.500 -0.040 0.000 0.714 132 K HN 0.003 nan 8.250 nan 0.000 0.440 133 V N 1.524 121.423 119.914 -0.026 0.000 2.307 133 V HA -0.212 3.908 4.120 -0.000 0.000 0.245 133 V C 2.425 178.549 176.094 0.051 0.000 1.045 133 V CA 1.849 64.121 62.300 -0.047 0.000 1.024 133 V CB -0.483 31.250 31.823 -0.150 0.000 0.651 133 V HN 0.237 nan 8.190 nan 0.000 0.449 134 V N -0.684 119.329 119.914 0.165 0.000 2.490 134 V HA -0.120 4.000 4.120 -0.000 0.000 0.250 134 V C 2.427 178.582 176.094 0.101 0.000 1.061 134 V CA 1.868 64.292 62.300 0.207 0.000 1.064 134 V CB -1.299 30.659 31.823 0.226 0.000 0.670 134 V HN 0.376 nan 8.190 nan 0.000 0.461 135 A N 1.399 124.260 122.820 0.068 0.000 1.898 135 A HA 0.111 4.431 4.320 -0.000 0.000 0.216 135 A C 2.404 179.993 177.584 0.008 0.000 1.181 135 A CA 1.795 53.856 52.037 0.039 0.000 0.620 135 A CB -1.478 17.543 19.000 0.035 0.000 0.819 135 A HN 0.684 nan 8.150 nan 0.000 0.442 136 G N -0.427 108.368 108.800 -0.008 0.000 2.446 136 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.217 136 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.217 136 G C 1.522 176.382 174.900 -0.066 0.000 1.168 136 G CA 1.327 46.407 45.100 -0.032 0.000 0.771 136 G HN 0.309 nan 8.290 nan 0.000 0.551 137 V N 1.527 121.378 119.914 -0.104 0.000 2.295 137 V HA -0.113 4.007 4.120 -0.000 0.000 0.246 137 V C 3.335 179.254 176.094 -0.292 0.000 1.049 137 V CA 2.043 64.185 62.300 -0.263 0.000 1.024 137 V CB -0.876 30.782 31.823 -0.275 0.000 0.648 137 V HN 0.482 nan 8.190 nan 0.000 0.447 138 A N 0.418 123.164 122.820 -0.123 0.000 1.902 138 A HA -0.280 4.040 4.320 -0.000 0.000 0.217 138 A C 2.029 179.599 177.584 -0.024 0.000 1.181 138 A CA 2.359 54.369 52.037 -0.045 0.000 0.623 138 A CB -0.894 18.149 19.000 0.072 0.000 0.818 138 A HN 0.709 nan 8.150 nan 0.000 0.443 139 N N 0.136 118.827 118.700 -0.015 0.000 2.120 139 N HA -0.065 4.675 4.740 -0.000 0.000 0.188 139 N C 1.959 177.485 175.510 0.026 0.000 1.024 139 N CA 1.042 54.105 53.050 0.021 0.000 0.852 139 N CB -0.273 38.224 38.487 0.017 0.000 1.003 139 N HN 0.500 nan 8.380 nan 0.000 0.424 140 A N 1.278 124.077 122.820 -0.036 0.000 1.902 140 A HA -0.088 4.231 4.320 -0.000 0.000 0.217 140 A C 2.098 179.703 177.584 0.034 0.000 1.181 140 A CA 1.101 53.147 52.037 0.015 0.000 0.623 140 A CB -0.687 18.350 19.000 0.062 0.000 0.818 140 A HN 0.195 nan 8.150 nan 0.000 0.443 141 L N -1.228 119.885 121.223 -0.184 0.000 2.291 141 L HA -0.070 4.270 4.340 -0.000 0.000 0.214 141 L C 2.706 179.635 176.870 0.099 0.000 1.120 141 L CA 0.745 55.427 54.840 -0.264 0.000 0.799 141 L CB -0.236 41.228 42.059 -0.991 0.000 0.925 141 L HN 0.444 nan 8.230 nan 0.000 0.446 142 A N -2.039 120.874 122.820 0.154 0.000 2.195 142 A HA -0.107 4.213 4.320 -0.000 0.000 0.210 142 A C 2.051 179.807 177.584 0.286 0.000 1.165 142 A CA 0.136 52.269 52.037 0.160 0.000 0.806 142 A CB -0.643 18.375 19.000 0.031 0.000 0.847 142 A HN 0.379 nan 8.150 nan 0.000 0.482 143 H N 0.546 119.720 119.070 0.173 0.000 2.353 143 H HA -0.090 4.466 4.556 -0.000 0.000 0.298 143 H C 0.703 176.151 175.328 0.200 0.000 1.103 143 H CA 1.499 57.639 56.048 0.154 0.000 1.293 143 H CB 0.273 30.097 29.762 0.105 0.000 1.372 143 H HN 0.190 nan 8.280 nan 0.000 0.501 144 K N 0.620 121.125 120.400 0.176 0.000 2.476 144 K HA 0.008 4.328 4.320 -0.000 0.000 0.196 144 K C -0.517 176.212 176.600 0.215 0.000 1.025 144 K CA -0.099 56.260 56.287 0.121 0.000 1.138 144 K CB -0.357 32.218 32.500 0.125 0.000 0.860 144 K HN 0.237 nan 8.250 nan 0.000 0.515 145 Y N 1.452 121.805 120.300 0.088 0.000 2.336 145 Y HA 0.067 4.617 4.550 -0.000 0.000 0.331 145 Y C 1.097 177.053 175.900 0.094 0.000 1.211 145 Y CA 0.053 58.196 58.100 0.071 0.000 1.346 145 Y CB 0.573 39.058 38.460 0.042 0.000 1.271 145 Y HN 0.295 nan 8.280 nan 0.000 0.538 146 H N 0.000 119.141 119.070 0.118 0.000 2.539 146 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 146 H CA 0.000 56.087 56.048 0.064 0.000 1.023 146 H CB 0.000 29.773 29.762 0.017 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496