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 1j7w_1_D DATA FIRST_RESID 1 DATA SEQUENCE MHLTPEEKSA VTALWGKVNV DEVGGEAYGR LLVVYPWTQR FFESFGDLST DATA SEQUENCE PDAVMGNPKV KAQGKKVLGA 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 0.000 176.288 176.300 -0.020 0.000 1.140 1 M CA 0.000 55.234 55.300 -0.110 0.000 0.988 1 M CB 0.000 32.449 32.600 -0.252 0.000 1.302 2 H N 0.545 119.590 119.070 -0.042 0.000 3.702 2 H HA 0.021 4.578 4.556 0.001 0.000 0.382 2 H C -2.085 173.218 175.328 -0.041 0.000 1.353 2 H CA 0.079 56.105 56.048 -0.037 0.000 1.527 2 H CB -1.373 28.371 29.762 -0.030 0.000 1.382 2 H HN 0.467 nan 8.280 nan 0.000 0.475 3 L N 1.097 122.340 121.223 0.033 0.000 2.387 3 L HA 0.493 4.834 4.340 0.001 0.000 0.266 3 L C 1.569 178.448 176.870 0.016 0.000 1.059 3 L CA -0.523 54.321 54.840 0.006 0.000 0.801 3 L CB 1.162 43.194 42.059 -0.045 0.000 1.223 3 L HN 0.538 nan 8.230 nan 0.000 0.456 4 T N -2.762 111.793 114.554 0.001 0.000 2.816 4 T HA 0.258 4.609 4.350 0.001 0.000 0.282 4 T C -1.985 172.709 174.700 -0.011 0.000 0.993 4 T CA -1.604 60.496 62.100 -0.000 0.000 0.994 4 T CB 1.012 69.878 68.868 -0.005 0.000 1.025 4 T HN 0.334 nan 8.240 nan 0.000 0.529 5 P HA -0.081 nan 4.420 nan 0.000 0.216 5 P C 1.226 178.516 177.300 -0.017 0.000 1.150 5 P CA 1.099 64.190 63.100 -0.014 0.000 0.843 5 P CB 0.013 31.707 31.700 -0.009 0.000 0.787 6 E N -0.071 120.120 120.200 -0.014 0.000 2.051 6 E HA -0.189 4.161 4.350 0.001 0.000 0.192 6 E C 1.987 178.574 176.600 -0.021 0.000 0.991 6 E CA 1.261 57.653 56.400 -0.014 0.000 0.799 6 E CB -0.832 28.861 29.700 -0.012 0.000 0.748 6 E HN 0.420 nan 8.360 nan 0.000 0.449 7 E N 0.479 120.662 120.200 -0.028 0.000 2.051 7 E HA -0.205 4.145 4.350 0.001 0.000 0.192 7 E C 2.045 178.605 176.600 -0.066 0.000 0.991 7 E CA 1.092 57.465 56.400 -0.044 0.000 0.799 7 E CB -0.068 29.605 29.700 -0.044 0.000 0.748 7 E HN 0.044 nan 8.360 nan 0.000 0.449 8 K N 0.569 120.931 120.400 -0.063 0.000 2.032 8 K HA -0.115 4.206 4.320 0.001 0.000 0.209 8 K C 2.265 178.831 176.600 -0.057 0.000 1.048 8 K CA 1.615 57.855 56.287 -0.078 0.000 0.927 8 K CB 0.007 32.468 32.500 -0.065 0.000 0.712 8 K HN -0.070 nan 8.250 nan 0.000 0.441 9 S N 0.398 116.079 115.700 -0.031 0.000 2.383 9 S HA -0.180 4.290 4.470 0.001 0.000 0.229 9 S C 2.023 176.627 174.600 0.006 0.000 1.030 9 S CA 1.167 59.361 58.200 -0.011 0.000 1.002 9 S CB -0.366 62.831 63.200 -0.005 0.000 0.829 9 S HN 0.484 nan 8.310 nan 0.000 0.467 10 A N 1.317 124.137 122.820 0.000 0.000 1.877 10 A HA -0.030 4.290 4.320 0.001 0.000 0.216 10 A C 2.377 180.005 177.584 0.074 0.000 1.186 10 A CA 1.490 53.545 52.037 0.030 0.000 0.620 10 A CB -1.011 18.001 19.000 0.019 0.000 0.822 10 A HN 0.327 nan 8.150 nan 0.000 0.443 11 V N -0.228 119.680 119.914 -0.010 0.000 2.287 11 V HA -0.256 3.865 4.120 0.001 0.000 0.248 11 V C 2.796 178.957 176.094 0.112 0.000 1.053 11 V CA 2.604 64.851 62.300 -0.089 0.000 1.027 11 V CB -1.159 30.441 31.823 -0.371 0.000 0.646 11 V HN 0.627 nan 8.190 nan 0.000 0.447 12 T N 0.085 114.670 114.554 0.052 0.000 2.746 12 T HA -0.142 4.208 4.350 0.001 0.000 0.267 12 T C 2.021 176.812 174.700 0.151 0.000 1.039 12 T CA 1.573 63.736 62.100 0.104 0.000 1.142 12 T CB -0.417 68.468 68.868 0.028 0.000 0.866 12 T HN 0.575 nan 8.240 nan 0.000 0.444 13 A N 1.132 124.015 122.820 0.105 0.000 1.902 13 A HA 0.039 4.359 4.320 0.001 0.000 0.217 13 A C 2.311 179.944 177.584 0.081 0.000 1.181 13 A CA 1.077 53.163 52.037 0.082 0.000 0.623 13 A CB -0.879 18.152 19.000 0.051 0.000 0.818 13 A HN 0.462 nan 8.150 nan 0.000 0.443 14 L N -1.491 119.794 121.223 0.103 0.000 2.046 14 L HA -0.181 4.160 4.340 0.001 0.000 0.208 14 L C 2.532 179.426 176.870 0.039 0.000 1.077 14 L CA 1.539 56.366 54.840 -0.020 0.000 0.747 14 L CB -0.347 41.740 42.059 0.047 0.000 0.896 14 L HN 0.776 nan 8.230 nan 0.000 0.432 15 W N 0.565 121.919 121.300 0.091 0.000 2.392 15 W HA -0.140 4.520 4.660 0.001 0.000 0.279 15 W C 1.854 178.432 176.519 0.098 0.000 1.225 15 W CA 1.188 58.617 57.345 0.139 0.000 1.233 15 W CB -0.146 29.422 29.460 0.180 0.000 1.122 15 W HN 0.273 nan 8.180 nan 0.000 0.561 16 G N 0.393 109.277 108.800 0.140 0.000 2.471 16 G HA2 -0.235 3.726 3.960 0.001 0.000 0.219 16 G HA3 -0.235 3.726 3.960 0.001 0.000 0.219 16 G C 1.446 176.353 174.900 0.011 0.000 1.125 16 G CA 0.449 45.590 45.100 0.069 0.000 0.775 16 G HN 0.208 nan 8.290 nan 0.000 0.548 17 K N -0.088 120.319 120.400 0.011 0.000 2.374 17 K HA 0.238 4.558 4.320 0.001 0.000 0.196 17 K C -0.047 176.606 176.600 0.089 0.000 1.023 17 K CA -0.210 56.130 56.287 0.088 0.000 1.103 17 K CB 1.109 33.730 32.500 0.202 0.000 0.848 17 K HN 0.124 nan 8.250 nan 0.000 0.528 18 V N 2.636 122.469 119.914 -0.135 0.000 2.509 18 V HA 0.059 4.180 4.120 0.001 0.000 0.284 18 V C 0.086 176.017 176.094 -0.271 0.000 1.047 18 V CA -0.845 61.284 62.300 -0.285 0.000 0.952 18 V CB 1.347 32.677 31.823 -0.821 0.000 0.988 18 V HN 0.217 nan 8.190 nan 0.000 0.469 19 N N 4.502 123.077 118.700 -0.209 0.000 2.482 19 N HA 0.106 4.846 4.740 0.001 0.000 0.242 19 N C 0.760 176.175 175.510 -0.158 0.000 1.100 19 N CA 0.033 52.999 53.050 -0.140 0.000 0.946 19 N CB 1.490 39.934 38.487 -0.071 0.000 1.227 19 N HN 0.394 nan 8.380 nan 0.000 0.508 20 V N 2.878 122.719 119.914 -0.121 0.000 2.469 20 V HA -0.205 3.916 4.120 0.001 0.000 0.251 20 V C 1.504 177.603 176.094 0.007 0.000 1.064 20 V CA 1.600 63.881 62.300 -0.031 0.000 1.066 20 V CB -0.277 31.600 31.823 0.089 0.000 0.667 20 V HN 0.563 nan 8.190 nan 0.000 0.461 21 D N -0.678 119.719 120.400 -0.004 0.000 2.137 21 D HA -0.122 4.518 4.640 0.001 0.000 0.202 21 D C 2.222 178.516 176.300 -0.011 0.000 0.970 21 D CA 1.204 55.205 54.000 0.003 0.000 0.837 21 D CB -0.028 40.772 40.800 -0.001 0.000 0.981 21 D HN 0.570 nan 8.370 nan 0.000 0.475 22 E N 0.403 120.586 120.200 -0.029 0.000 2.047 22 E HA -0.116 4.234 4.350 0.001 0.000 0.191 22 E C 2.042 178.621 176.600 -0.034 0.000 0.987 22 E CA 0.697 57.083 56.400 -0.023 0.000 0.799 22 E CB 0.175 29.865 29.700 -0.016 0.000 0.752 22 E HN -0.032 nan 8.360 nan 0.000 0.449 23 V N 0.788 120.645 119.914 -0.094 0.000 2.407 23 V HA -0.185 3.936 4.120 0.001 0.000 0.248 23 V C 2.358 178.438 176.094 -0.024 0.000 1.055 23 V CA 1.850 64.080 62.300 -0.116 0.000 1.049 23 V CB -0.729 30.944 31.823 -0.250 0.000 0.662 23 V HN 0.503 nan 8.190 nan 0.000 0.455 24 G N -0.041 108.766 108.800 0.011 0.000 2.402 24 G HA2 -0.138 3.823 3.960 0.001 0.000 0.216 24 G HA3 -0.138 3.823 3.960 0.001 0.000 0.216 24 G C 1.634 176.576 174.900 0.070 0.000 1.162 24 G CA 0.871 46.008 45.100 0.061 0.000 0.777 24 G HN 0.568 nan 8.290 nan 0.000 0.539 25 G N 0.212 109.034 108.800 0.036 0.000 2.446 25 G HA2 -0.165 3.795 3.960 0.001 0.000 0.217 25 G HA3 -0.165 3.795 3.960 0.001 0.000 0.217 25 G C 1.621 176.553 174.900 0.053 0.000 1.168 25 G CA 1.071 46.194 45.100 0.037 0.000 0.771 25 G HN 0.425 nan 8.290 nan 0.000 0.551 26 E N 0.394 120.614 120.200 0.033 0.000 2.072 26 E HA -0.020 4.330 4.350 0.001 0.000 0.190 26 E C 2.963 179.578 176.600 0.025 0.000 0.982 26 E CA 0.822 57.238 56.400 0.026 0.000 0.803 26 E CB -0.128 29.587 29.700 0.025 0.000 0.755 26 E HN 0.336 nan 8.360 nan 0.000 0.453 27 A N 0.227 123.069 122.820 0.037 0.000 1.873 27 A HA -0.194 4.127 4.320 0.001 0.000 0.215 27 A C 2.016 179.623 177.584 0.039 0.000 1.186 27 A CA 1.210 53.263 52.037 0.027 0.000 0.616 27 A CB -0.825 18.194 19.000 0.032 0.000 0.823 27 A HN 0.334 nan 8.150 nan 0.000 0.442 28 Y N 0.493 120.781 120.300 -0.021 0.000 2.314 28 Y HA 0.014 4.565 4.550 0.001 0.000 0.293 28 Y C 2.558 178.434 175.900 -0.041 0.000 1.129 28 Y CA 1.038 59.124 58.100 -0.023 0.000 1.201 28 Y CB -0.436 38.010 38.460 -0.023 0.000 0.999 28 Y HN 0.303 nan 8.280 nan 0.000 0.541 29 G N -0.459 108.402 108.800 0.102 0.000 2.404 29 G HA2 -0.228 3.733 3.960 0.001 0.000 0.215 29 G HA3 -0.228 3.733 3.960 0.001 0.000 0.215 29 G C 1.764 176.639 174.900 -0.042 0.000 1.174 29 G CA 0.605 45.723 45.100 0.030 0.000 0.780 29 G HN 0.270 nan 8.290 nan 0.000 0.537 30 R N -0.622 119.845 120.500 -0.055 0.000 2.115 30 R HA 0.040 4.381 4.340 0.001 0.000 0.230 30 R C 2.470 178.690 176.300 -0.133 0.000 1.111 30 R CA 0.826 56.867 56.100 -0.098 0.000 0.976 30 R CB -0.371 29.874 30.300 -0.091 0.000 0.870 30 R HN 0.384 nan 8.270 nan 0.000 0.445 31 L N 0.746 121.890 121.223 -0.132 0.000 2.012 31 L HA -0.191 4.150 4.340 0.001 0.000 0.210 31 L C 1.749 178.521 176.870 -0.164 0.000 1.073 31 L CA 1.784 56.541 54.840 -0.139 0.000 0.748 31 L CB -0.399 41.480 42.059 -0.301 0.000 0.891 31 L HN 0.067 nan 8.230 nan 0.000 0.431 32 L N -1.273 119.848 121.223 -0.170 0.000 2.141 32 L HA -0.105 4.236 4.340 0.001 0.000 0.209 32 L C 2.352 179.148 176.870 -0.122 0.000 1.094 32 L CA 1.227 55.997 54.840 -0.117 0.000 0.763 32 L CB -0.838 41.186 42.059 -0.058 0.000 0.908 32 L HN 0.143 nan 8.230 nan 0.000 0.437 33 V N -1.934 117.900 119.914 -0.133 0.000 2.302 33 V HA -0.163 3.958 4.120 0.001 0.000 0.243 33 V C 2.323 178.281 176.094 -0.226 0.000 1.036 33 V CA 1.201 63.418 62.300 -0.139 0.000 1.020 33 V CB -0.351 31.400 31.823 -0.120 0.000 0.657 33 V HN 0.171 nan 8.190 nan 0.000 0.453 34 V N -1.362 118.348 119.914 -0.340 0.000 2.427 34 V HA -0.138 3.983 4.120 0.001 0.000 0.248 34 V C 0.840 176.444 176.094 -0.816 0.000 1.051 34 V CA 1.397 63.349 62.300 -0.579 0.000 1.048 34 V CB -0.575 30.780 31.823 -0.779 0.000 0.666 34 V HN 0.614 nan 8.190 nan 0.000 0.456 35 Y N 0.169 120.198 120.300 -0.452 0.000 2.837 35 Y HA 0.389 4.940 4.550 0.001 0.000 0.356 35 Y C -1.683 173.638 175.900 -0.966 0.000 1.035 35 Y CA -3.170 54.322 58.100 -1.014 0.000 1.165 35 Y CB 0.235 38.040 38.460 -1.090 0.000 1.147 35 Y HN 0.183 nan 8.280 nan 0.000 0.628 36 P HA -0.182 nan 4.420 nan 0.000 0.223 36 P C 1.191 178.488 177.300 -0.006 0.000 1.144 36 P CA 1.357 64.380 63.100 -0.127 0.000 0.783 36 P CB -0.093 31.611 31.700 0.007 0.000 0.771 37 W N 0.964 122.305 121.300 0.068 0.000 2.465 37 W HA -0.070 4.591 4.660 0.001 0.000 0.268 37 W C 1.475 178.015 176.519 0.034 0.000 1.242 37 W CA 1.522 58.883 57.345 0.027 0.000 1.248 37 W CB -2.429 27.038 29.460 0.012 0.000 1.118 37 W HN -0.062 nan 8.180 nan 0.000 0.587 38 T N -1.660 112.826 114.554 -0.114 0.000 3.051 38 T HA -0.131 4.220 4.350 0.001 0.000 0.269 38 T C 1.472 176.335 174.700 0.272 0.000 1.127 38 T CA 1.298 63.456 62.100 0.096 0.000 1.107 38 T CB -0.489 68.367 68.868 -0.020 0.000 0.898 38 T HN 0.477 nan 8.240 nan 0.000 0.517 39 Q N 0.915 120.818 119.800 0.172 0.000 2.436 39 Q HA -0.023 4.317 4.340 0.001 0.000 0.209 39 Q C 2.507 178.585 176.000 0.130 0.000 0.965 39 Q CA 0.637 56.590 55.803 0.251 0.000 0.910 39 Q CB -0.229 28.589 28.738 0.132 0.000 0.980 39 Q HN 0.751 nan 8.270 nan 0.000 0.491 40 R N -0.003 120.455 120.500 -0.070 0.000 2.200 40 R HA -0.142 4.199 4.340 0.001 0.000 0.234 40 R C 0.880 176.890 176.300 -0.483 0.000 1.127 40 R CA 1.379 57.298 56.100 -0.302 0.000 0.989 40 R CB -0.331 29.694 30.300 -0.459 0.000 0.869 40 R HN 0.176 nan 8.270 nan 0.000 0.459 41 F N -0.549 119.155 119.950 -0.411 0.000 2.797 41 F HA 0.225 4.752 4.527 0.000 0.000 0.302 41 F C 0.451 175.700 175.800 -0.919 0.000 1.130 41 F CA 0.085 57.620 58.000 -0.775 0.000 1.387 41 F CB 0.356 38.618 39.000 -1.230 0.000 1.107 41 F HN -0.092 nan 8.300 nan 0.000 0.577 42 F N -0.222 119.693 119.950 -0.058 0.000 2.814 42 F HA 0.202 4.729 4.527 0.001 0.000 0.326 42 F C 1.459 177.206 175.800 -0.088 0.000 1.159 42 F CA -0.973 56.838 58.000 -0.315 0.000 1.234 42 F CB -0.604 38.106 39.000 -0.483 0.000 1.016 42 F HN -0.001 nan 8.300 nan 0.000 0.510 43 E N -0.368 119.893 120.200 0.102 0.000 2.265 43 E HA -0.185 4.166 4.350 0.001 0.000 0.196 43 E C 1.956 178.666 176.600 0.184 0.000 0.996 43 E CA 1.499 57.975 56.400 0.126 0.000 0.832 43 E CB -0.292 29.448 29.700 0.066 0.000 0.756 43 E HN 0.396 nan 8.360 nan 0.000 0.491 44 S N 0.112 115.952 115.700 0.234 0.000 2.607 44 S HA -0.015 4.456 4.470 0.001 0.000 0.224 44 S C 1.352 176.196 174.600 0.408 0.000 0.969 44 S CA -0.086 58.280 58.200 0.277 0.000 0.927 44 S CB -0.282 63.078 63.200 0.268 0.000 0.772 44 S HN 0.081 nan 8.310 nan 0.000 0.533 45 F N 2.678 122.721 119.950 0.154 0.000 2.780 45 F HA 0.387 4.915 4.527 0.001 0.000 0.299 45 F C 1.924 177.770 175.800 0.077 0.000 1.146 45 F CA -0.268 57.805 58.000 0.121 0.000 1.428 45 F CB -0.447 38.641 39.000 0.146 0.000 1.115 45 F HN 0.519 nan 8.300 nan 0.000 0.583 46 G N -0.033 108.905 108.800 0.230 0.000 2.513 46 G HA2 -0.242 3.718 3.960 0.001 0.000 0.227 46 G HA3 -0.242 3.718 3.960 0.001 0.000 0.227 46 G C -0.857 174.116 174.900 0.122 0.000 1.176 46 G CA -0.310 44.870 45.100 0.134 0.000 0.967 46 G HN 0.180 nan 8.290 nan 0.000 0.587 47 D N 1.093 121.545 120.400 0.086 0.000 2.312 47 D HA 0.557 5.197 4.640 0.001 0.000 0.252 47 D C 1.105 177.451 176.300 0.076 0.000 1.150 47 D CA -0.005 54.037 54.000 0.070 0.000 0.870 47 D CB 0.440 41.267 40.800 0.046 0.000 1.153 47 D HN 0.482 nan 8.370 nan 0.000 0.457 48 L N 3.004 124.271 121.223 0.073 0.000 3.439 48 L HA 0.075 4.415 4.340 0.001 0.000 0.313 48 L C 1.622 178.519 176.870 0.046 0.000 1.292 48 L CA -0.128 54.753 54.840 0.068 0.000 1.020 48 L CB 0.265 42.378 42.059 0.091 0.000 1.424 48 L HN 0.375 nan 8.230 nan 0.000 0.612 49 S N -1.151 114.572 115.700 0.038 0.000 2.453 49 S HA -0.016 4.454 4.470 0.001 0.000 0.231 49 S C 1.008 175.618 174.600 0.017 0.000 1.005 49 S CA 0.840 59.056 58.200 0.028 0.000 0.949 49 S CB -0.333 62.882 63.200 0.026 0.000 0.774 49 S HN 0.504 nan 8.310 nan 0.000 0.510 50 T N -3.391 111.171 114.554 0.013 0.000 2.865 50 T HA 0.578 4.929 4.350 0.001 0.000 0.294 50 T C -2.779 171.919 174.700 -0.003 0.000 1.119 50 T CA -1.753 60.348 62.100 0.003 0.000 1.007 50 T CB 1.347 70.215 68.868 0.001 0.000 1.225 50 T HN -0.237 nan 8.240 nan 0.000 0.515 51 P HA -0.074 nan 4.420 nan 0.000 0.216 51 P C 0.975 178.267 177.300 -0.015 0.000 1.153 51 P CA 1.150 64.237 63.100 -0.023 0.000 0.858 51 P CB 0.008 31.688 31.700 -0.034 0.000 0.789 52 D N -1.009 119.384 120.400 -0.010 0.000 2.144 52 D HA -0.067 4.573 4.640 0.001 0.000 0.200 52 D C 1.980 178.280 176.300 0.000 0.000 0.978 52 D CA 1.359 55.355 54.000 -0.007 0.000 0.833 52 D CB -0.540 40.256 40.800 -0.007 0.000 0.961 52 D HN 0.068 nan 8.370 nan 0.000 0.470 53 A N 0.801 123.625 122.820 0.006 0.000 1.898 53 A HA -0.118 4.202 4.320 0.001 0.000 0.216 53 A C 2.550 180.147 177.584 0.021 0.000 1.181 53 A CA 1.033 53.079 52.037 0.015 0.000 0.620 53 A CB -0.727 18.286 19.000 0.021 0.000 0.819 53 A HN 0.115 nan 8.150 nan 0.000 0.442 54 V N 0.146 120.073 119.914 0.020 0.000 2.255 54 V HA -0.310 3.810 4.120 0.001 0.000 0.247 54 V C 2.668 178.776 176.094 0.023 0.000 1.051 54 V CA 2.159 64.475 62.300 0.028 0.000 1.018 54 V CB -0.675 31.156 31.823 0.014 0.000 0.641 54 V HN 0.519 nan 8.190 nan 0.000 0.445 55 M N 0.400 120.004 119.600 0.008 0.000 2.279 55 M HA -0.038 4.442 4.480 0.001 0.000 0.264 55 M C 2.133 178.436 176.300 0.005 0.000 1.062 55 M CA 1.832 57.135 55.300 0.005 0.000 1.099 55 M CB -1.661 30.936 32.600 -0.006 0.000 1.394 55 M HN 0.460 nan 8.290 nan 0.000 0.426 56 G N -0.079 108.724 108.800 0.004 0.000 2.777 56 G HA2 -0.093 3.868 3.960 0.001 0.000 0.211 56 G HA3 -0.093 3.868 3.960 0.001 0.000 0.211 56 G C 0.756 175.655 174.900 -0.002 0.000 1.149 56 G CA -0.246 44.854 45.100 -0.001 0.000 0.785 56 G HN 0.411 nan 8.290 nan 0.000 0.536 57 N N 1.419 120.123 118.700 0.007 0.000 2.440 57 N HA 0.063 4.804 4.740 0.001 0.000 0.265 57 N C -1.271 174.219 175.510 -0.034 0.000 1.239 57 N CA -1.216 51.834 53.050 -0.000 0.000 0.909 57 N CB 2.105 40.615 38.487 0.039 0.000 1.066 57 N HN -0.026 nan 8.380 nan 0.000 0.474 58 P HA -0.055 nan 4.420 nan 0.000 0.221 58 P C 0.656 177.855 177.300 -0.169 0.000 1.150 58 P CA 1.243 64.288 63.100 -0.091 0.000 0.800 58 P CB 0.487 32.139 31.700 -0.080 0.000 0.787 59 K N -0.376 119.865 120.400 -0.264 0.000 2.103 59 K HA -0.027 4.293 4.320 0.001 0.000 0.204 59 K C 2.084 178.377 176.600 -0.511 0.000 1.052 59 K CA 0.807 56.729 56.287 -0.608 0.000 0.945 59 K CB -0.872 31.047 32.500 -0.968 0.000 0.722 59 K HN -0.094 nan 8.250 nan 0.000 0.443 60 V N 1.957 121.791 119.914 -0.133 0.000 2.255 60 V HA -0.318 3.802 4.120 0.001 0.000 0.247 60 V C 1.895 177.971 176.094 -0.030 0.000 1.051 60 V CA 1.833 64.176 62.300 0.071 0.000 1.018 60 V CB -0.433 31.457 31.823 0.111 0.000 0.641 60 V HN 0.309 nan 8.190 nan 0.000 0.445 61 K N 0.660 121.033 120.400 -0.047 0.000 2.074 61 K HA -0.199 4.122 4.320 0.001 0.000 0.209 61 K C 2.226 178.778 176.600 -0.080 0.000 1.048 61 K CA 1.690 57.949 56.287 -0.048 0.000 0.926 61 K CB -0.488 31.987 32.500 -0.042 0.000 0.713 61 K HN 0.497 nan 8.250 nan 0.000 0.444 62 A N 1.221 123.970 122.820 -0.118 0.000 1.968 62 A HA -0.189 4.131 4.320 0.001 0.000 0.217 62 A C 2.179 179.692 177.584 -0.117 0.000 1.169 62 A CA 1.317 53.290 52.037 -0.108 0.000 0.638 62 A CB -0.325 18.597 19.000 -0.130 0.000 0.812 62 A HN 0.232 nan 8.150 nan 0.000 0.446 63 Q N 0.234 119.939 119.800 -0.159 0.000 2.020 63 Q HA -0.028 4.313 4.340 0.001 0.000 0.202 63 Q C 1.982 177.746 176.000 -0.394 0.000 0.982 63 Q CA 2.306 57.971 55.803 -0.231 0.000 0.838 63 Q CB -1.202 27.401 28.738 -0.226 0.000 0.899 63 Q HN 0.445 nan 8.270 nan 0.000 0.423 64 G N 1.314 109.863 108.800 -0.418 0.000 2.529 64 G HA2 -0.416 3.545 3.960 0.001 0.000 0.219 64 G HA3 -0.416 3.545 3.960 0.001 0.000 0.219 64 G C 1.373 176.232 174.900 -0.069 0.000 1.177 64 G CA 1.506 46.472 45.100 -0.223 0.000 0.773 64 G HN 0.557 nan 8.290 nan 0.000 0.573 65 K N 0.332 120.704 120.400 -0.047 0.000 2.063 65 K HA -0.163 4.158 4.320 0.001 0.000 0.208 65 K C 2.488 179.103 176.600 0.026 0.000 1.048 65 K CA 2.015 58.305 56.287 0.005 0.000 0.928 65 K CB -0.287 32.211 32.500 -0.003 0.000 0.713 65 K HN 0.208 nan 8.250 nan 0.000 0.442 66 K N 0.405 120.803 120.400 -0.003 0.000 2.057 66 K HA -0.039 4.282 4.320 0.001 0.000 0.207 66 K C 2.110 178.759 176.600 0.081 0.000 1.049 66 K CA 1.376 57.684 56.287 0.036 0.000 0.931 66 K CB -0.583 31.930 32.500 0.022 0.000 0.714 66 K HN 0.280 nan 8.250 nan 0.000 0.440 67 V N 0.981 120.924 119.914 0.047 0.000 2.307 67 V HA -0.111 4.010 4.120 0.001 0.000 0.245 67 V C 2.401 178.612 176.094 0.195 0.000 1.045 67 V CA 1.812 64.187 62.300 0.125 0.000 1.024 67 V CB -0.375 31.507 31.823 0.098 0.000 0.651 67 V HN 0.411 nan 8.190 nan 0.000 0.449 68 L N 0.287 121.618 121.223 0.180 0.000 2.201 68 L HA -0.062 4.278 4.340 0.001 0.000 0.212 68 L C 2.480 179.559 176.870 0.349 0.000 1.105 68 L CA 1.823 56.829 54.840 0.277 0.000 0.775 68 L CB -1.196 41.002 42.059 0.231 0.000 0.913 68 L HN 0.489 nan 8.230 nan 0.000 0.440 69 G N -0.586 108.358 108.800 0.240 0.000 2.422 69 G HA2 -0.271 3.690 3.960 0.001 0.000 0.218 69 G HA3 -0.271 3.690 3.960 0.001 0.000 0.218 69 G C 1.710 176.740 174.900 0.215 0.000 1.146 69 G CA 0.834 46.065 45.100 0.218 0.000 0.769 69 G HN 0.505 nan 8.290 nan 0.000 0.547 70 A N 0.430 123.383 122.820 0.222 0.000 1.873 70 A HA 0.112 4.432 4.320 0.001 0.000 0.215 70 A C 2.150 179.919 177.584 0.309 0.000 1.186 70 A CA 1.478 53.650 52.037 0.225 0.000 0.616 70 A CB -0.574 18.579 19.000 0.255 0.000 0.823 70 A HN 0.404 nan 8.150 nan 0.000 0.442 71 F N 0.875 120.943 119.950 0.197 0.000 2.065 71 F HA -0.214 4.313 4.527 0.000 0.000 0.298 71 F C 2.693 178.513 175.800 0.033 0.000 1.112 71 F CA 2.061 60.142 58.000 0.134 0.000 1.212 71 F CB -0.497 38.541 39.000 0.063 0.000 0.975 71 F HN 0.223 nan 8.300 nan 0.000 0.476 72 S N -0.028 115.820 115.700 0.246 0.000 2.374 72 S HA -0.241 4.229 4.470 0.001 0.000 0.227 72 S C 1.690 176.266 174.600 -0.041 0.000 1.037 72 S CA 1.937 60.212 58.200 0.126 0.000 1.024 72 S CB -0.594 62.900 63.200 0.490 0.000 0.861 72 S HN 0.522 nan 8.310 nan 0.000 0.456 73 D N 0.156 120.570 120.400 0.023 0.000 2.277 73 D HA 0.059 4.699 4.640 0.001 0.000 0.208 73 D C 1.946 178.195 176.300 -0.083 0.000 0.962 73 D CA 0.899 54.885 54.000 -0.023 0.000 0.865 73 D CB -0.786 40.025 40.800 0.018 0.000 0.939 73 D HN 0.524 nan 8.370 nan 0.000 0.510 74 G N 0.558 109.298 108.800 -0.101 0.000 2.471 74 G HA2 -0.169 3.791 3.960 0.001 0.000 0.219 74 G HA3 -0.169 3.791 3.960 0.001 0.000 0.219 74 G C 1.479 176.262 174.900 -0.196 0.000 1.125 74 G CA 0.025 45.079 45.100 -0.076 0.000 0.775 74 G HN 0.167 nan 8.290 nan 0.000 0.548 75 L N 1.029 122.020 121.223 -0.387 0.000 2.353 75 L HA 0.163 4.503 4.340 0.001 0.000 0.220 75 L C 2.891 179.566 176.870 -0.325 0.000 1.133 75 L CA 1.174 55.745 54.840 -0.449 0.000 0.798 75 L CB -0.533 41.160 42.059 -0.610 0.000 0.922 75 L HN 0.279 nan 8.230 nan 0.000 0.445 76 A N -2.333 120.272 122.820 -0.358 0.000 2.178 76 A HA -0.043 4.278 4.320 0.001 0.000 0.211 76 A C 0.887 178.097 177.584 -0.623 0.000 1.157 76 A CA 0.396 52.148 52.037 -0.474 0.000 0.780 76 A CB -0.673 17.988 19.000 -0.565 0.000 0.828 76 A HN 0.573 nan 8.150 nan 0.000 0.476 77 H N -0.670 118.313 119.070 -0.145 0.000 2.502 77 H HA 0.283 4.840 4.556 0.001 0.000 0.268 77 H C 0.806 176.060 175.328 -0.124 0.000 1.177 77 H CA -0.639 55.331 56.048 -0.130 0.000 0.961 77 H CB 0.489 30.161 29.762 -0.151 0.000 1.737 77 H HN 0.149 nan 8.280 nan 0.000 0.569 78 L N 0.731 121.901 121.223 -0.089 0.000 2.187 78 L HA -0.174 4.166 4.340 0.001 0.000 0.213 78 L C 1.271 178.084 176.870 -0.096 0.000 1.100 78 L CA 1.551 56.326 54.840 -0.108 0.000 0.765 78 L CB -0.339 41.634 42.059 -0.144 0.000 0.904 78 L HN 0.508 nan 8.230 nan 0.000 0.437 79 D N -1.180 119.176 120.400 -0.074 0.000 2.277 79 D HA -0.061 4.580 4.640 0.001 0.000 0.208 79 D C 0.697 176.946 176.300 -0.085 0.000 0.962 79 D CA 0.612 54.555 54.000 -0.094 0.000 0.865 79 D CB 0.120 40.882 40.800 -0.065 0.000 0.939 79 D HN 0.222 nan 8.370 nan 0.000 0.510 80 N N 0.131 118.806 118.700 -0.041 0.000 2.726 80 N HA 0.145 4.885 4.740 0.001 0.000 0.253 80 N C 0.575 176.071 175.510 -0.023 0.000 1.530 80 N CA -0.056 52.965 53.050 -0.048 0.000 0.772 80 N CB 0.261 38.714 38.487 -0.056 0.000 1.220 80 N HN -0.138 nan 8.380 nan 0.000 0.508 81 L N 0.520 121.748 121.223 0.007 0.000 2.109 81 L HA 0.006 4.346 4.340 0.001 0.000 0.207 81 L C 2.080 179.050 176.870 0.167 0.000 1.086 81 L CA 0.910 55.834 54.840 0.139 0.000 0.760 81 L CB -0.063 42.056 42.059 0.101 0.000 0.910 81 L HN 0.368 nan 8.230 nan 0.000 0.437 82 K N 0.024 120.440 120.400 0.028 0.000 2.097 82 K HA -0.107 4.213 4.320 0.001 0.000 0.206 82 K C 2.107 178.741 176.600 0.057 0.000 1.049 82 K CA 1.342 57.633 56.287 0.008 0.000 0.933 82 K CB -0.345 32.054 32.500 -0.168 0.000 0.717 82 K HN 0.393 nan 8.250 nan 0.000 0.442 83 G N 0.311 109.108 108.800 -0.004 0.000 2.403 83 G HA2 -0.177 3.784 3.960 0.001 0.000 0.216 83 G HA3 -0.177 3.784 3.960 0.001 0.000 0.216 83 G C 1.460 176.302 174.900 -0.098 0.000 1.154 83 G CA 0.908 45.987 45.100 -0.035 0.000 0.784 83 G HN 0.195 nan 8.290 nan 0.000 0.538 84 T N 0.882 115.336 114.554 -0.167 0.000 2.746 84 T HA -0.058 4.292 4.350 0.001 0.000 0.267 84 T C 1.550 176.019 174.700 -0.384 0.000 1.039 84 T CA 0.850 62.730 62.100 -0.367 0.000 1.142 84 T CB -0.262 68.292 68.868 -0.523 0.000 0.866 84 T HN 0.222 nan 8.240 nan 0.000 0.444 85 F N 0.641 120.562 119.950 -0.049 0.000 2.641 85 F HA 0.538 5.066 4.527 0.002 0.000 0.302 85 F C 1.959 177.769 175.800 0.017 0.000 1.098 85 F CA -0.719 57.265 58.000 -0.026 0.000 1.318 85 F CB -0.457 38.511 39.000 -0.052 0.000 1.035 85 F HN 0.082 nan 8.300 nan 0.000 0.551 86 A N 0.090 122.997 122.820 0.144 0.000 1.873 86 A HA -0.219 4.102 4.320 0.001 0.000 0.218 86 A C 2.317 179.963 177.584 0.103 0.000 1.193 86 A CA 2.657 54.775 52.037 0.135 0.000 0.629 86 A CB -1.152 17.901 19.000 0.088 0.000 0.826 86 A HN 0.312 nan 8.150 nan 0.000 0.447 87 T N 0.260 114.850 114.554 0.061 0.000 2.821 87 T HA -0.033 4.318 4.350 0.001 0.000 0.267 87 T C 1.804 176.560 174.700 0.093 0.000 1.046 87 T CA 1.292 63.421 62.100 0.050 0.000 1.139 87 T CB -0.309 68.567 68.868 0.014 0.000 0.871 87 T HN 0.330 nan 8.240 nan 0.000 0.454 88 L N 0.707 122.017 121.223 0.144 0.000 2.093 88 L HA -0.082 4.258 4.340 0.001 0.000 0.208 88 L C 2.897 179.967 176.870 0.334 0.000 1.085 88 L CA 0.896 55.885 54.840 0.248 0.000 0.755 88 L CB -0.543 41.696 42.059 0.300 0.000 0.904 88 L HN 0.298 nan 8.230 nan 0.000 0.435 89 S N 0.066 115.911 115.700 0.242 0.000 2.353 89 S HA -0.253 4.218 4.470 0.001 0.000 0.222 89 S C 1.790 176.482 174.600 0.153 0.000 1.035 89 S CA 1.758 60.106 58.200 0.248 0.000 1.025 89 S CB -0.146 63.197 63.200 0.238 0.000 0.902 89 S HN 0.435 nan 8.310 nan 0.000 0.440 90 E N 0.178 120.431 120.200 0.088 0.000 2.130 90 E HA -0.196 4.155 4.350 0.001 0.000 0.196 90 E C 2.068 178.659 176.600 -0.016 0.000 0.998 90 E CA 1.396 57.803 56.400 0.011 0.000 0.806 90 E CB -0.291 29.419 29.700 0.016 0.000 0.738 90 E HN 0.453 nan 8.360 nan 0.000 0.459 91 L N 0.139 121.384 121.223 0.036 0.000 2.072 91 L HA -0.126 4.215 4.340 0.001 0.000 0.205 91 L C 1.909 178.721 176.870 -0.096 0.000 1.079 91 L CA 1.877 56.694 54.840 -0.038 0.000 0.752 91 L CB -0.259 41.775 42.059 -0.042 0.000 0.906 91 L HN 0.043 nan 8.230 nan 0.000 0.436 92 H N -2.116 116.959 119.070 0.008 0.000 2.421 92 H HA -0.165 4.392 4.556 0.001 0.000 0.298 92 H C 2.359 177.655 175.328 -0.053 0.000 1.087 92 H CA 1.858 57.956 56.048 0.084 0.000 1.330 92 H CB -0.374 29.626 29.762 0.396 0.000 1.388 92 H HN 0.550 nan 8.280 nan 0.000 0.526 93 C N 0.280 119.411 119.300 -0.282 0.000 2.576 93 C HA -0.068 4.392 4.460 0.001 0.000 0.281 93 C C 2.164 177.006 174.990 -0.248 0.000 1.292 93 C CA 0.885 59.537 59.018 -0.609 0.000 1.697 93 C CB -0.407 26.598 27.740 -1.224 0.000 2.109 93 C HN 0.542 nan 8.230 nan 0.000 0.497 94 D N 0.400 120.686 120.400 -0.190 0.000 2.194 94 D HA -0.034 4.607 4.640 0.001 0.000 0.204 94 D C 2.153 178.330 176.300 -0.205 0.000 0.964 94 D CA 1.060 55.000 54.000 -0.101 0.000 0.846 94 D CB -0.229 40.565 40.800 -0.010 0.000 0.962 94 D HN 0.502 nan 8.370 nan 0.000 0.490 95 K N 0.020 120.244 120.400 -0.294 0.000 2.286 95 K HA 0.238 4.558 4.320 0.001 0.000 0.203 95 K C 2.265 178.493 176.600 -0.620 0.000 1.078 95 K CA 0.066 56.124 56.287 -0.381 0.000 0.957 95 K CB -0.186 32.199 32.500 -0.191 0.000 1.018 95 K HN 0.136 nan 8.250 nan 0.000 0.484 96 L N 0.142 121.113 121.223 -0.420 0.000 2.341 96 L HA 0.043 4.383 4.340 0.001 0.000 0.214 96 L C -0.263 176.532 176.870 -0.125 0.000 1.115 96 L CA 0.488 55.163 54.840 -0.275 0.000 0.820 96 L CB -0.728 41.194 42.059 -0.228 0.000 0.944 96 L HN 0.442 nan 8.230 nan 0.000 0.452 97 H N -1.916 117.211 119.070 0.094 0.000 2.819 97 H HA -0.101 4.455 4.556 0.001 0.000 0.315 97 H C -0.500 175.000 175.328 0.286 0.000 1.242 97 H CA -0.349 55.797 56.048 0.164 0.000 1.157 97 H CB -1.985 27.863 29.762 0.143 0.000 1.451 97 H HN 0.048 nan 8.280 nan 0.000 0.430 98 V N 1.174 121.275 119.914 0.311 0.000 2.364 98 V HA 0.053 4.173 4.120 0.001 0.000 0.272 98 V C 0.832 177.003 176.094 0.129 0.000 1.036 98 V CA -0.548 61.853 62.300 0.169 0.000 0.880 98 V CB 1.435 33.228 31.823 -0.050 0.000 0.991 98 V HN 0.371 nan 8.190 nan 0.000 0.460 99 D N 8.024 128.498 120.400 0.123 0.000 2.531 99 D HA 0.014 4.654 4.640 0.001 0.000 0.239 99 D C -1.413 174.628 176.300 -0.432 0.000 1.144 99 D CA -1.281 52.676 54.000 -0.071 0.000 0.869 99 D CB 1.742 42.547 40.800 0.009 0.000 1.160 99 D HN 0.258 nan 8.370 nan 0.000 0.484 100 P HA -0.093 nan 4.420 nan 0.000 0.230 100 P C 0.950 177.944 177.300 -0.510 0.000 1.158 100 P CA 0.555 63.155 63.100 -0.834 0.000 0.769 100 P CB 0.338 31.696 31.700 -0.569 0.000 0.807 101 E N 0.963 120.980 120.200 -0.305 0.000 2.204 101 E HA -0.191 4.160 4.350 0.001 0.000 0.195 101 E C 1.483 177.987 176.600 -0.160 0.000 0.990 101 E CA 1.447 57.749 56.400 -0.164 0.000 0.821 101 E CB -1.011 28.638 29.700 -0.085 0.000 0.750 101 E HN 0.274 nan 8.360 nan 0.000 0.477 102 N N -0.950 117.607 118.700 -0.237 0.000 2.244 102 N HA -0.105 4.635 4.740 0.001 0.000 0.183 102 N C 1.034 176.477 175.510 -0.110 0.000 1.016 102 N CA 1.102 54.048 53.050 -0.174 0.000 0.866 102 N CB -0.173 38.232 38.487 -0.136 0.000 0.980 102 N HN 0.158 nan 8.380 nan 0.000 0.430 103 F N 0.946 120.852 119.950 -0.072 0.000 2.216 103 F HA 0.003 4.530 4.527 0.000 0.000 0.300 103 F C 2.185 177.937 175.800 -0.080 0.000 1.085 103 F CA 0.685 58.634 58.000 -0.085 0.000 1.326 103 F CB -0.552 38.379 39.000 -0.114 0.000 1.027 103 F HN -0.120 nan 8.300 nan 0.000 0.497 104 R N 0.317 120.851 120.500 0.056 0.000 2.075 104 R HA -0.029 4.311 4.340 0.001 0.000 0.232 104 R C 2.269 178.547 176.300 -0.037 0.000 1.126 104 R CA 0.839 56.946 56.100 0.011 0.000 0.963 104 R CB -0.860 29.427 30.300 -0.022 0.000 0.858 104 R HN 0.269 nan 8.270 nan 0.000 0.435 105 L N -0.156 121.001 121.223 -0.110 0.000 2.046 105 L HA -0.158 4.182 4.340 0.001 0.000 0.208 105 L C 2.075 178.885 176.870 -0.100 0.000 1.077 105 L CA 0.753 55.452 54.840 -0.234 0.000 0.747 105 L CB -0.440 41.369 42.059 -0.417 0.000 0.896 105 L HN 0.194 nan 8.230 nan 0.000 0.432 106 L N 0.163 121.356 121.223 -0.051 0.000 2.056 106 L HA -0.018 4.322 4.340 0.001 0.000 0.207 106 L C 2.381 179.242 176.870 -0.016 0.000 1.078 106 L CA 2.014 56.834 54.840 -0.033 0.000 0.749 106 L CB -1.132 40.930 42.059 0.006 0.000 0.901 106 L HN 0.116 nan 8.230 nan 0.000 0.433 107 G N -0.638 108.165 108.800 0.005 0.000 2.442 107 G HA2 -0.318 3.642 3.960 0.001 0.000 0.219 107 G HA3 -0.318 3.642 3.960 0.001 0.000 0.219 107 G C 1.418 176.342 174.900 0.040 0.000 1.141 107 G CA 0.940 46.051 45.100 0.019 0.000 0.763 107 G HN 0.455 nan 8.290 nan 0.000 0.554 108 N N 0.043 118.766 118.700 0.040 0.000 2.300 108 N HA -0.036 4.704 4.740 0.001 0.000 0.179 108 N C 2.297 177.849 175.510 0.070 0.000 1.016 108 N CA 0.696 53.786 53.050 0.067 0.000 0.876 108 N CB -0.260 38.269 38.487 0.070 0.000 0.979 108 N HN 0.196 nan 8.380 nan 0.000 0.432 109 V N 1.275 121.227 119.914 0.065 0.000 2.427 109 V HA -0.142 3.979 4.120 0.001 0.000 0.248 109 V C 2.304 178.396 176.094 -0.003 0.000 1.051 109 V CA 0.863 63.187 62.300 0.041 0.000 1.048 109 V CB -0.465 31.381 31.823 0.038 0.000 0.666 109 V HN 0.181 nan 8.190 nan 0.000 0.456 110 L N 0.138 121.352 121.223 -0.014 0.000 1.989 110 L HA -0.137 4.204 4.340 0.001 0.000 0.211 110 L C 2.401 179.248 176.870 -0.039 0.000 1.071 110 L CA 1.969 56.784 54.840 -0.041 0.000 0.749 110 L CB -0.650 41.351 42.059 -0.097 0.000 0.890 110 L HN 0.137 nan 8.230 nan 0.000 0.431 111 V N -1.174 118.748 119.914 0.014 0.000 2.343 111 V HA -0.368 3.753 4.120 0.001 0.000 0.247 111 V C 2.673 178.720 176.094 -0.079 0.000 1.051 111 V CA 1.888 64.206 62.300 0.030 0.000 1.036 111 V CB -0.858 31.076 31.823 0.185 0.000 0.654 111 V HN 0.643 nan 8.190 nan 0.000 0.451 112 C N -0.717 118.568 119.300 -0.025 0.000 2.413 112 C HA -0.126 4.334 4.460 0.001 0.000 0.276 112 C C 2.758 177.699 174.990 -0.081 0.000 1.248 112 C CA 0.948 59.942 59.018 -0.041 0.000 1.742 112 C CB -0.897 26.830 27.740 -0.021 0.000 2.017 112 C HN 0.448 nan 8.230 nan 0.000 0.481 113 V N 0.868 120.736 119.914 -0.077 0.000 2.295 113 V HA -0.220 3.900 4.120 0.001 0.000 0.246 113 V C 2.367 178.412 176.094 -0.082 0.000 1.049 113 V CA 1.878 64.153 62.300 -0.043 0.000 1.024 113 V CB -0.626 31.173 31.823 -0.040 0.000 0.648 113 V HN 0.549 nan 8.190 nan 0.000 0.447 114 L N 0.080 121.170 121.223 -0.222 0.000 2.043 114 L HA -0.231 4.110 4.340 0.001 0.000 0.212 114 L C 2.744 179.330 176.870 -0.473 0.000 1.075 114 L CA 1.804 56.455 54.840 -0.315 0.000 0.752 114 L CB -0.900 40.813 42.059 -0.576 0.000 0.891 114 L HN 0.391 nan 8.230 nan 0.000 0.432 115 A N -1.127 121.243 122.820 -0.750 0.000 1.902 115 A HA -0.278 4.042 4.320 0.001 0.000 0.217 115 A C 2.265 179.825 177.584 -0.040 0.000 1.181 115 A CA 1.723 53.509 52.037 -0.419 0.000 0.623 115 A CB -0.988 17.926 19.000 -0.143 0.000 0.818 115 A HN 0.537 nan 8.150 nan 0.000 0.443 116 H N -2.177 116.824 119.070 -0.115 0.000 2.387 116 H HA -0.192 4.365 4.556 0.001 0.000 0.299 116 H C 2.120 177.385 175.328 -0.107 0.000 1.090 116 H CA 1.978 57.980 56.048 -0.078 0.000 1.332 116 H CB -0.015 29.705 29.762 -0.070 0.000 1.386 116 H HN 0.708 nan 8.280 nan 0.000 0.516 117 H N -0.808 118.109 119.070 -0.255 0.000 2.333 117 H HA -0.075 4.482 4.556 0.001 0.000 0.302 117 H C 1.322 176.265 175.328 -0.642 0.000 1.075 117 H CA 2.066 57.802 56.048 -0.519 0.000 1.348 117 H CB 0.001 29.387 29.762 -0.626 0.000 1.393 117 H HN 0.237 nan 8.280 nan 0.000 0.509 118 F N -0.354 119.599 119.950 0.005 0.000 2.727 118 F HA 0.219 4.747 4.527 0.001 0.000 0.302 118 F C 1.899 177.717 175.800 0.030 0.000 1.097 118 F CA 0.435 58.449 58.000 0.022 0.000 1.330 118 F CB 0.012 39.064 39.000 0.087 0.000 1.084 118 F HN 0.386 nan 8.300 nan 0.000 0.578 119 G N 2.022 110.895 108.800 0.122 0.000 2.634 119 G HA2 -0.472 3.489 3.960 0.001 0.000 0.309 119 G HA3 -0.472 3.489 3.960 0.001 0.000 0.309 119 G C 1.388 176.396 174.900 0.180 0.000 1.265 119 G CA 0.848 46.011 45.100 0.105 0.000 0.998 119 G HN 0.472 nan 8.290 nan 0.000 0.551 120 K N 0.966 121.444 120.400 0.129 0.000 2.281 120 K HA -0.061 4.259 4.320 0.001 0.000 0.203 120 K C 1.898 178.584 176.600 0.143 0.000 1.046 120 K CA 2.247 58.608 56.287 0.123 0.000 0.938 120 K CB -0.285 32.262 32.500 0.078 0.000 0.737 120 K HN 0.703 nan 8.250 nan 0.000 0.458 121 E N 0.255 120.564 120.200 0.182 0.000 2.516 121 E HA -0.092 4.259 4.350 0.001 0.000 0.199 121 E C 0.003 176.714 176.600 0.185 0.000 1.069 121 E CA 0.147 56.643 56.400 0.159 0.000 0.876 121 E CB -0.127 29.675 29.700 0.169 0.000 0.843 121 E HN 0.274 nan 8.360 nan 0.000 0.530 122 F N 3.206 123.205 119.950 0.081 0.000 2.640 122 F HA 0.098 4.625 4.527 0.001 0.000 0.331 122 F C 0.471 176.308 175.800 0.061 0.000 1.200 122 F CA -0.770 57.267 58.000 0.061 0.000 1.278 122 F CB -0.431 38.628 39.000 0.099 0.000 1.571 122 F HN -0.188 nan 8.300 nan 0.000 0.576 123 T N 0.511 114.987 114.554 -0.129 0.000 2.748 123 T HA 0.157 4.507 4.350 0.001 0.000 0.304 123 T C -1.503 173.078 174.700 -0.200 0.000 1.041 123 T CA -1.256 60.786 62.100 -0.096 0.000 1.033 123 T CB 0.705 69.538 68.868 -0.059 0.000 0.995 123 T HN 0.113 nan 8.240 nan 0.000 0.536 124 P HA -0.066 nan 4.420 nan 0.000 0.214 124 P C -1.315 175.916 177.300 -0.115 0.000 1.163 124 P CA 1.513 64.557 63.100 -0.093 0.000 0.889 124 P CB -1.256 30.425 31.700 -0.032 0.000 0.790 125 P HA -0.067 nan 4.420 nan 0.000 0.219 125 P C 1.664 178.909 177.300 -0.091 0.000 1.150 125 P CA 0.999 64.057 63.100 -0.070 0.000 0.814 125 P CB -0.444 31.230 31.700 -0.043 0.000 0.787 126 V N 0.333 120.152 119.914 -0.157 0.000 2.323 126 V HA -0.233 3.888 4.120 0.001 0.000 0.244 126 V C 2.919 178.889 176.094 -0.207 0.000 1.041 126 V CA 1.801 64.013 62.300 -0.147 0.000 1.025 126 V CB -1.233 30.466 31.823 -0.207 0.000 0.656 126 V HN 0.149 nan 8.190 nan 0.000 0.451 127 Q N 0.018 119.481 119.800 -0.562 0.000 2.077 127 Q HA -0.287 4.053 4.340 0.001 0.000 0.206 127 Q C 2.265 178.254 176.000 -0.017 0.000 0.989 127 Q CA 2.422 57.986 55.803 -0.399 0.000 0.853 127 Q CB -0.322 28.234 28.738 -0.304 0.000 0.907 127 Q HN 0.630 nan 8.270 nan 0.000 0.418 128 A N 0.715 123.514 122.820 -0.036 0.000 1.883 128 A HA -0.188 4.132 4.320 0.001 0.000 0.217 128 A C 2.295 179.895 177.584 0.026 0.000 1.186 128 A CA 2.036 54.078 52.037 0.009 0.000 0.624 128 A CB -1.113 17.881 19.000 -0.010 0.000 0.822 128 A HN 0.599 nan 8.150 nan 0.000 0.444 129 A N -1.727 121.098 122.820 0.009 0.000 1.877 129 A HA -0.103 4.217 4.320 0.001 0.000 0.216 129 A C 2.114 179.676 177.584 -0.037 0.000 1.186 129 A CA 1.610 53.630 52.037 -0.029 0.000 0.620 129 A CB -0.843 18.119 19.000 -0.063 0.000 0.822 129 A HN 0.586 nan 8.150 nan 0.000 0.443 130 Y N 0.230 120.560 120.300 0.051 0.000 2.274 130 Y HA -0.213 4.337 4.550 0.000 0.000 0.290 130 Y C 2.857 178.831 175.900 0.123 0.000 1.145 130 Y CA 1.751 59.930 58.100 0.132 0.000 1.203 130 Y CB -0.024 38.596 38.460 0.267 0.000 0.984 130 Y HN 0.325 nan 8.280 nan 0.000 0.533 131 Q N 0.414 120.347 119.800 0.222 0.000 2.084 131 Q HA -0.209 4.132 4.340 0.001 0.000 0.202 131 Q C 2.107 178.161 176.000 0.090 0.000 0.978 131 Q CA 1.471 57.366 55.803 0.153 0.000 0.844 131 Q CB -0.342 28.464 28.738 0.114 0.000 0.898 131 Q HN 0.482 nan 8.270 nan 0.000 0.426 132 K N -0.049 120.379 120.400 0.047 0.000 2.057 132 K HA -0.101 4.219 4.320 0.001 0.000 0.207 132 K C 2.192 178.788 176.600 -0.006 0.000 1.049 132 K CA 1.270 57.565 56.287 0.013 0.000 0.931 132 K CB -0.035 32.460 32.500 -0.009 0.000 0.714 132 K HN -0.009 nan 8.250 nan 0.000 0.440 133 V N 1.189 121.086 119.914 -0.030 0.000 2.358 133 V HA -0.214 3.907 4.120 0.001 0.000 0.246 133 V C 2.310 178.419 176.094 0.025 0.000 1.047 133 V CA 1.838 64.101 62.300 -0.061 0.000 1.035 133 V CB -0.479 31.242 31.823 -0.169 0.000 0.658 133 V HN 0.253 nan 8.190 nan 0.000 0.452 134 V N -0.793 119.197 119.914 0.126 0.000 2.515 134 V HA -0.068 4.053 4.120 0.001 0.000 0.250 134 V C 2.414 178.547 176.094 0.065 0.000 1.058 134 V CA 1.791 64.185 62.300 0.156 0.000 1.064 134 V CB -1.209 30.716 31.823 0.169 0.000 0.675 134 V HN 0.373 nan 8.190 nan 0.000 0.461 135 A N 1.251 124.098 122.820 0.045 0.000 1.968 135 A HA 0.178 4.499 4.320 0.001 0.000 0.217 135 A C 2.339 179.915 177.584 -0.013 0.000 1.169 135 A CA 1.520 53.568 52.037 0.020 0.000 0.638 135 A CB -1.269 17.745 19.000 0.024 0.000 0.812 135 A HN 0.659 nan 8.150 nan 0.000 0.446 136 G N -0.489 108.293 108.800 -0.030 0.000 2.402 136 G HA2 -0.076 3.885 3.960 0.001 0.000 0.216 136 G HA3 -0.076 3.885 3.960 0.001 0.000 0.216 136 G C 1.468 176.300 174.900 -0.113 0.000 1.162 136 G CA 1.229 46.291 45.100 -0.062 0.000 0.777 136 G HN 0.291 nan 8.290 nan 0.000 0.539 137 V N 1.489 121.314 119.914 -0.149 0.000 2.358 137 V HA -0.070 4.051 4.120 0.001 0.000 0.246 137 V C 3.307 179.210 176.094 -0.317 0.000 1.047 137 V CA 1.831 63.934 62.300 -0.328 0.000 1.035 137 V CB -0.744 30.904 31.823 -0.291 0.000 0.658 137 V HN 0.458 nan 8.190 nan 0.000 0.452 138 A N 0.364 123.096 122.820 -0.146 0.000 1.908 138 A HA -0.285 4.036 4.320 0.001 0.000 0.218 138 A C 2.066 179.629 177.584 -0.035 0.000 1.181 138 A CA 2.350 54.351 52.037 -0.061 0.000 0.627 138 A CB -0.851 18.180 19.000 0.051 0.000 0.818 138 A HN 0.691 nan 8.150 nan 0.000 0.445 139 N N -0.175 118.502 118.700 -0.038 0.000 2.188 139 N HA -0.070 4.671 4.740 0.001 0.000 0.184 139 N C 1.974 177.483 175.510 -0.001 0.000 1.018 139 N CA 0.887 53.933 53.050 -0.006 0.000 0.858 139 N CB -0.204 38.273 38.487 -0.016 0.000 0.989 139 N HN 0.516 nan 8.380 nan 0.000 0.426 140 A N 1.245 124.021 122.820 -0.073 0.000 1.898 140 A HA -0.036 4.284 4.320 0.001 0.000 0.216 140 A C 2.125 179.717 177.584 0.014 0.000 1.181 140 A CA 0.880 52.895 52.037 -0.036 0.000 0.620 140 A CB -0.542 18.432 19.000 -0.043 0.000 0.819 140 A HN 0.152 nan 8.150 nan 0.000 0.442 141 L N -0.925 120.205 121.223 -0.157 0.000 2.217 141 L HA -0.089 4.251 4.340 0.001 0.000 0.211 141 L C 2.760 179.740 176.870 0.183 0.000 1.107 141 L CA 0.870 55.614 54.840 -0.159 0.000 0.783 141 L CB -0.215 41.374 42.059 -0.784 0.000 0.919 141 L HN 0.413 nan 8.230 nan 0.000 0.442 142 A N -1.874 121.063 122.820 0.195 0.000 2.208 142 A HA -0.159 4.162 4.320 0.001 0.000 0.209 142 A C 2.088 179.889 177.584 0.362 0.000 1.161 142 A CA 0.376 52.546 52.037 0.222 0.000 0.782 142 A CB -0.828 18.183 19.000 0.019 0.000 0.816 142 A HN 0.481 nan 8.150 nan 0.000 0.477 143 H N 0.195 119.388 119.070 0.204 0.000 2.422 143 H HA -0.062 4.494 4.556 0.000 0.000 0.298 143 H C 0.627 176.072 175.328 0.195 0.000 1.098 143 H CA 1.391 57.538 56.048 0.164 0.000 1.315 143 H CB 0.261 30.087 29.762 0.106 0.000 1.382 143 H HN 0.190 nan 8.280 nan 0.000 0.523 144 K N 0.643 121.111 120.400 0.113 0.000 2.417 144 K HA 0.024 4.345 4.320 0.001 0.000 0.196 144 K C -0.458 176.244 176.600 0.169 0.000 1.023 144 K CA -0.215 56.082 56.287 0.016 0.000 1.122 144 K CB -0.502 32.014 32.500 0.026 0.000 0.850 144 K HN 0.232 nan 8.250 nan 0.000 0.521 145 Y N 1.717 122.091 120.300 0.123 0.000 2.480 145 Y HA 0.032 4.583 4.550 0.002 0.000 0.338 145 Y C 1.224 177.230 175.900 0.176 0.000 1.220 145 Y CA 0.267 58.453 58.100 0.143 0.000 1.430 145 Y CB 0.378 38.896 38.460 0.097 0.000 1.311 145 Y HN 0.331 nan 8.280 nan 0.000 0.575 146 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 56.089 56.048 0.069 0.000 1.023 146 H CB 0.000 29.772 29.762 0.017 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496