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 1y46_1_D 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 0.000 176.309 176.300 0.016 0.000 1.140 1 M CA 0.000 55.296 55.300 -0.007 0.000 0.988 1 M CB 0.000 32.571 32.600 -0.048 0.000 1.302 2 H N 2.051 121.095 119.070 -0.042 0.000 5.490 2 H HA -0.003 4.555 4.556 0.002 0.000 0.135 2 H C -1.029 174.273 175.328 -0.044 0.000 0.520 2 H CA 0.873 56.898 56.048 -0.038 0.000 1.297 2 H CB -0.166 29.578 29.762 -0.029 0.000 1.441 2 H HN 0.465 nan 8.280 nan 0.000 1.013 3 L N 2.658 123.761 121.223 -0.201 0.000 2.307 3 L HA 0.148 4.489 4.340 0.002 0.000 0.282 3 L C 0.853 177.557 176.870 -0.276 0.000 1.051 3 L CA -0.492 54.223 54.840 -0.209 0.000 0.804 3 L CB 1.747 43.715 42.059 -0.151 0.000 1.197 3 L HN 0.242 nan 8.230 nan 0.000 0.431 4 T N 4.333 118.738 114.554 -0.249 0.000 2.897 4 T HA 0.127 4.478 4.350 0.002 0.000 0.294 4 T C -1.604 173.013 174.700 -0.139 0.000 1.004 4 T CA -1.071 60.905 62.100 -0.207 0.000 1.106 4 T CB 1.565 70.338 68.868 -0.159 0.000 0.949 4 T HN 0.403 nan 8.240 nan 0.000 0.520 5 P HA -0.208 nan 4.420 nan 0.000 0.217 5 P C 1.491 178.747 177.300 -0.073 0.000 1.162 5 P CA 1.220 64.269 63.100 -0.084 0.000 0.901 5 P CB 0.133 31.793 31.700 -0.067 0.000 0.793 6 E N -0.382 119.779 120.200 -0.066 0.000 2.418 6 E HA -0.129 4.222 4.350 0.002 0.000 0.197 6 E C 1.511 178.074 176.600 -0.062 0.000 1.026 6 E CA 0.877 57.245 56.400 -0.054 0.000 0.862 6 E CB -0.587 29.088 29.700 -0.042 0.000 0.799 6 E HN 0.438 nan 8.360 nan 0.000 0.518 7 E N 1.577 121.727 120.200 -0.083 0.000 2.042 7 E HA -0.027 4.324 4.350 0.002 0.000 0.189 7 E C 1.937 178.469 176.600 -0.113 0.000 0.974 7 E CA 0.427 56.770 56.400 -0.095 0.000 0.806 7 E CB 0.049 29.683 29.700 -0.110 0.000 0.769 7 E HN 0.132 nan 8.360 nan 0.000 0.451 8 K N 0.855 121.183 120.400 -0.120 0.000 2.059 8 K HA -0.208 4.113 4.320 0.002 0.000 0.212 8 K C 2.406 178.952 176.600 -0.091 0.000 1.050 8 K CA 1.760 57.974 56.287 -0.122 0.000 0.927 8 K CB -0.296 32.139 32.500 -0.109 0.000 0.714 8 K HN 0.002 nan 8.250 nan 0.000 0.447 9 S N 0.356 116.016 115.700 -0.066 0.000 2.406 9 S HA -0.052 4.420 4.470 0.002 0.000 0.228 9 S C 2.082 176.670 174.600 -0.019 0.000 1.020 9 S CA 0.921 59.098 58.200 -0.038 0.000 0.965 9 S CB -0.100 63.080 63.200 -0.033 0.000 0.798 9 S HN 0.332 nan 8.310 nan 0.000 0.488 10 A N 0.811 123.615 122.820 -0.027 0.000 1.969 10 A HA 0.103 4.424 4.320 0.002 0.000 0.218 10 A C 2.309 179.924 177.584 0.051 0.000 1.169 10 A CA 1.537 53.578 52.037 0.007 0.000 0.635 10 A CB -0.817 18.180 19.000 -0.006 0.000 0.810 10 A HN 0.470 nan 8.150 nan 0.000 0.445 11 V N -0.737 119.149 119.914 -0.046 0.000 2.302 11 V HA -0.173 3.948 4.120 0.002 0.000 0.243 11 V C 2.733 178.875 176.094 0.079 0.000 1.036 11 V CA 2.368 64.595 62.300 -0.122 0.000 1.020 11 V CB -1.141 30.431 31.823 -0.419 0.000 0.657 11 V HN 0.564 nan 8.190 nan 0.000 0.453 12 T N 0.693 115.261 114.554 0.024 0.000 2.652 12 T HA -0.234 4.117 4.350 0.002 0.000 0.267 12 T C 2.061 176.854 174.700 0.154 0.000 1.039 12 T CA 1.954 64.105 62.100 0.085 0.000 1.153 12 T CB -0.541 68.337 68.868 0.017 0.000 0.863 12 T HN 0.554 nan 8.240 nan 0.000 0.428 13 A N 0.882 123.760 122.820 0.098 0.000 1.908 13 A HA -0.053 4.268 4.320 0.002 0.000 0.218 13 A C 2.288 179.926 177.584 0.091 0.000 1.181 13 A CA 1.549 53.634 52.037 0.080 0.000 0.627 13 A CB -0.883 18.141 19.000 0.040 0.000 0.818 13 A HN 0.431 nan 8.150 nan 0.000 0.445 14 L N -1.452 119.848 121.223 0.128 0.000 2.056 14 L HA -0.113 4.228 4.340 0.002 0.000 0.207 14 L C 2.337 179.278 176.870 0.118 0.000 1.078 14 L CA 1.663 56.519 54.840 0.027 0.000 0.749 14 L CB -0.382 41.730 42.059 0.087 0.000 0.901 14 L HN 0.690 nan 8.230 nan 0.000 0.433 15 W N 0.383 121.756 121.300 0.121 0.000 2.358 15 W HA -0.148 4.513 4.660 0.002 0.000 0.303 15 W C 1.967 178.555 176.519 0.115 0.000 1.208 15 W CA 1.261 58.705 57.345 0.165 0.000 1.274 15 W CB -0.414 29.166 29.460 0.200 0.000 1.138 15 W HN 0.379 nan 8.180 nan 0.000 0.515 16 G N 0.705 109.620 108.800 0.191 0.000 2.568 16 G HA2 -0.285 3.676 3.960 0.002 0.000 0.220 16 G HA3 -0.285 3.676 3.960 0.002 0.000 0.220 16 G C 1.368 176.272 174.900 0.007 0.000 1.104 16 G CA 0.727 45.874 45.100 0.078 0.000 0.738 16 G HN 0.297 nan 8.290 nan 0.000 0.574 17 K N -0.426 119.972 120.400 -0.003 0.000 2.374 17 K HA 0.245 4.566 4.320 0.002 0.000 0.202 17 K C -0.118 176.541 176.600 0.099 0.000 1.040 17 K CA -0.266 56.056 56.287 0.058 0.000 1.085 17 K CB 1.472 34.031 32.500 0.098 0.000 0.873 17 K HN 0.116 nan 8.250 nan 0.000 0.539 18 V N 2.819 122.667 119.914 -0.109 0.000 2.498 18 V HA 0.054 4.175 4.120 0.002 0.000 0.279 18 V C 0.153 176.086 176.094 -0.269 0.000 1.048 18 V CA -0.807 61.348 62.300 -0.242 0.000 0.967 18 V CB 1.148 32.512 31.823 -0.764 0.000 0.988 18 V HN 0.231 nan 8.190 nan 0.000 0.473 19 N N 4.766 123.341 118.700 -0.207 0.000 2.439 19 N HA 0.102 4.844 4.740 0.002 0.000 0.243 19 N C 0.775 176.164 175.510 -0.201 0.000 1.088 19 N CA 0.074 53.029 53.050 -0.159 0.000 0.940 19 N CB 1.495 39.922 38.487 -0.099 0.000 1.180 19 N HN 0.389 nan 8.380 nan 0.000 0.505 20 V N 3.434 123.237 119.914 -0.184 0.000 2.287 20 V HA -0.272 3.849 4.120 0.002 0.000 0.248 20 V C 1.355 177.406 176.094 -0.072 0.000 1.053 20 V CA 1.877 64.102 62.300 -0.125 0.000 1.027 20 V CB -0.408 31.395 31.823 -0.033 0.000 0.646 20 V HN 0.587 nan 8.190 nan 0.000 0.447 21 D N -0.136 120.233 120.400 -0.051 0.000 2.106 21 D HA -0.186 4.455 4.640 0.002 0.000 0.191 21 D C 2.201 178.468 176.300 -0.054 0.000 0.997 21 D CA 1.700 55.679 54.000 -0.035 0.000 0.834 21 D CB -0.247 40.538 40.800 -0.025 0.000 0.956 21 D HN 0.594 nan 8.370 nan 0.000 0.448 22 E N 0.246 120.402 120.200 -0.074 0.000 2.015 22 E HA -0.100 4.251 4.350 0.002 0.000 0.191 22 E C 2.387 178.913 176.600 -0.123 0.000 0.991 22 E CA 0.754 57.110 56.400 -0.073 0.000 0.802 22 E CB -0.233 29.443 29.700 -0.040 0.000 0.759 22 E HN 0.062 nan 8.360 nan 0.000 0.447 23 V N 1.450 121.231 119.914 -0.221 0.000 2.380 23 V HA -0.243 3.878 4.120 0.002 0.000 0.251 23 V C 2.371 178.367 176.094 -0.164 0.000 1.063 23 V CA 2.099 64.220 62.300 -0.299 0.000 1.055 23 V CB -1.076 30.521 31.823 -0.376 0.000 0.657 23 V HN 0.449 nan 8.190 nan 0.000 0.455 24 G N -0.172 108.566 108.800 -0.103 0.000 2.421 24 G HA2 -0.147 3.814 3.960 0.002 0.000 0.216 24 G HA3 -0.147 3.814 3.960 0.002 0.000 0.216 24 G C 1.619 176.476 174.900 -0.072 0.000 1.171 24 G CA 0.872 45.934 45.100 -0.064 0.000 0.775 24 G HN 0.590 nan 8.290 nan 0.000 0.543 25 G N 0.130 108.891 108.800 -0.064 0.000 2.422 25 G HA2 -0.104 3.857 3.960 0.002 0.000 0.218 25 G HA3 -0.104 3.857 3.960 0.002 0.000 0.218 25 G C 1.542 176.402 174.900 -0.066 0.000 1.140 25 G CA 1.135 46.202 45.100 -0.056 0.000 0.775 25 G HN 0.529 nan 8.290 nan 0.000 0.545 26 E N 0.219 120.372 120.200 -0.079 0.000 2.046 26 E HA 0.070 4.421 4.350 0.002 0.000 0.190 26 E C 2.823 179.371 176.600 -0.087 0.000 0.982 26 E CA 0.802 57.152 56.400 -0.084 0.000 0.800 26 E CB -0.178 29.470 29.700 -0.087 0.000 0.756 26 E HN 0.304 nan 8.360 nan 0.000 0.449 27 A N 0.981 123.743 122.820 -0.096 0.000 1.865 27 A HA -0.210 4.111 4.320 0.002 0.000 0.217 27 A C 2.147 179.692 177.584 -0.065 0.000 1.191 27 A CA 1.503 53.490 52.037 -0.084 0.000 0.623 27 A CB -0.810 18.130 19.000 -0.099 0.000 0.826 27 A HN 0.367 nan 8.150 nan 0.000 0.444 28 L N -0.135 121.041 121.223 -0.078 0.000 2.056 28 L HA 0.020 4.361 4.340 0.002 0.000 0.207 28 L C 2.481 179.303 176.870 -0.079 0.000 1.078 28 L CA 2.155 56.943 54.840 -0.086 0.000 0.749 28 L CB -0.996 40.984 42.059 -0.132 0.000 0.901 28 L HN 0.338 nan 8.230 nan 0.000 0.433 29 G N -1.009 107.748 108.800 -0.071 0.000 2.421 29 G HA2 -0.274 3.687 3.960 0.002 0.000 0.216 29 G HA3 -0.274 3.687 3.960 0.002 0.000 0.216 29 G C 1.787 176.660 174.900 -0.045 0.000 1.171 29 G CA 0.708 45.773 45.100 -0.058 0.000 0.775 29 G HN 0.338 nan 8.290 nan 0.000 0.543 30 R N -0.614 119.859 120.500 -0.045 0.000 2.120 30 R HA 0.005 4.346 4.340 0.002 0.000 0.234 30 R C 2.482 178.777 176.300 -0.008 0.000 1.123 30 R CA 1.029 57.107 56.100 -0.037 0.000 0.975 30 R CB -0.352 29.924 30.300 -0.039 0.000 0.866 30 R HN 0.404 nan 8.270 nan 0.000 0.446 31 L N 0.660 121.897 121.223 0.023 0.000 2.093 31 L HA -0.094 4.247 4.340 0.002 0.000 0.208 31 L C 1.774 178.685 176.870 0.069 0.000 1.085 31 L CA 1.543 56.442 54.840 0.099 0.000 0.755 31 L CB -0.067 42.039 42.059 0.078 0.000 0.904 31 L HN 0.125 nan 8.230 nan 0.000 0.435 32 L N -1.753 119.480 121.223 0.016 0.000 2.217 32 L HA -0.095 4.246 4.340 0.002 0.000 0.211 32 L C 2.171 179.029 176.870 -0.021 0.000 1.107 32 L CA 0.414 55.261 54.840 0.011 0.000 0.783 32 L CB -0.279 41.773 42.059 -0.011 0.000 0.919 32 L HN 0.137 nan 8.230 nan 0.000 0.442 33 V N -1.445 118.443 119.914 -0.043 0.000 2.500 33 V HA -0.096 4.025 4.120 0.002 0.000 0.243 33 V C 2.176 178.194 176.094 -0.127 0.000 1.039 33 V CA 0.794 63.054 62.300 -0.066 0.000 1.053 33 V CB 0.596 32.384 31.823 -0.059 0.000 0.695 33 V HN 0.130 nan 8.190 nan 0.000 0.463 34 V N -1.435 118.364 119.914 -0.193 0.000 2.591 34 V HA -0.049 4.072 4.120 0.002 0.000 0.249 34 V C 0.698 176.370 176.094 -0.704 0.000 1.053 34 V CA 1.175 63.215 62.300 -0.433 0.000 1.068 34 V CB -0.479 31.032 31.823 -0.520 0.000 0.689 34 V HN 0.597 nan 8.190 nan 0.000 0.462 35 Y N -0.002 120.176 120.300 -0.205 0.000 2.837 35 Y HA 0.393 4.944 4.550 0.002 0.000 0.356 35 Y C -1.794 173.772 175.900 -0.557 0.000 1.035 35 Y CA -2.759 55.047 58.100 -0.489 0.000 1.165 35 Y CB 0.468 38.604 38.460 -0.541 0.000 1.147 35 Y HN 0.164 nan 8.280 nan 0.000 0.628 36 P HA -0.231 nan 4.420 nan 0.000 0.221 36 P C 1.010 178.303 177.300 -0.013 0.000 1.145 36 P CA 1.584 64.640 63.100 -0.073 0.000 0.795 36 P CB -0.159 31.546 31.700 0.008 0.000 0.775 37 Y N -0.749 119.605 120.300 0.089 0.000 2.509 37 Y HA -0.023 4.528 4.550 0.002 0.000 0.293 37 Y C 1.983 177.914 175.900 0.052 0.000 1.133 37 Y CA 1.069 59.199 58.100 0.049 0.000 1.283 37 Y CB -2.396 36.089 38.460 0.041 0.000 1.001 37 Y HN -0.055 nan 8.280 nan 0.000 0.555 38 T N -2.268 112.279 114.554 -0.012 0.000 3.051 38 T HA -0.155 4.196 4.350 0.002 0.000 0.269 38 T C 1.309 176.145 174.700 0.227 0.000 1.127 38 T CA 0.997 63.200 62.100 0.172 0.000 1.107 38 T CB -0.419 68.545 68.868 0.160 0.000 0.898 38 T HN 0.569 nan 8.240 nan 0.000 0.517 39 Q N 1.057 120.939 119.800 0.138 0.000 2.437 39 Q HA -0.052 4.289 4.340 0.002 0.000 0.210 39 Q C 2.469 178.476 176.000 0.012 0.000 0.972 39 Q CA 0.753 56.652 55.803 0.161 0.000 0.903 39 Q CB -0.309 28.487 28.738 0.096 0.000 0.967 39 Q HN 0.769 nan 8.270 nan 0.000 0.486 40 R N -0.130 120.271 120.500 -0.166 0.000 2.159 40 R HA -0.155 4.186 4.340 0.002 0.000 0.237 40 R C 1.011 176.984 176.300 -0.545 0.000 1.131 40 R CA 1.549 57.418 56.100 -0.385 0.000 0.982 40 R CB -0.478 29.493 30.300 -0.548 0.000 0.868 40 R HN 0.189 nan 8.270 nan 0.000 0.453 41 F N -0.332 119.435 119.950 -0.305 0.000 2.743 41 F HA 0.214 4.742 4.527 0.002 0.000 0.297 41 F C 0.615 175.943 175.800 -0.786 0.000 1.131 41 F CA 0.089 57.738 58.000 -0.586 0.000 1.426 41 F CB 0.238 38.717 39.000 -0.870 0.000 1.116 41 F HN -0.114 nan 8.300 nan 0.000 0.583 42 F N -0.148 119.733 119.950 -0.115 0.000 2.855 42 F HA 0.253 4.781 4.527 0.002 0.000 0.317 42 F C 1.496 177.166 175.800 -0.217 0.000 1.169 42 F CA -0.823 56.939 58.000 -0.398 0.000 1.299 42 F CB -0.470 38.193 39.000 -0.561 0.000 0.962 42 F HN -0.135 nan 8.300 nan 0.000 0.506 43 E N 0.125 120.330 120.200 0.007 0.000 2.130 43 E HA -0.202 4.149 4.350 0.002 0.000 0.196 43 E C 2.093 178.765 176.600 0.119 0.000 0.998 43 E CA 1.710 58.139 56.400 0.048 0.000 0.806 43 E CB -0.321 29.386 29.700 0.013 0.000 0.738 43 E HN 0.413 nan 8.360 nan 0.000 0.459 44 S N -0.224 115.578 115.700 0.170 0.000 2.650 44 S HA 0.029 4.500 4.470 0.002 0.000 0.219 44 S C 1.317 176.174 174.600 0.428 0.000 0.960 44 S CA -0.182 58.167 58.200 0.248 0.000 0.925 44 S CB -0.266 63.065 63.200 0.218 0.000 0.775 44 S HN -0.012 nan 8.310 nan 0.000 0.525 45 F N 2.483 122.500 119.950 0.112 0.000 2.615 45 F HA 0.433 4.961 4.527 0.002 0.000 0.297 45 F C 1.871 177.702 175.800 0.051 0.000 1.124 45 F CA -0.233 57.818 58.000 0.084 0.000 1.451 45 F CB -0.502 38.552 39.000 0.090 0.000 1.103 45 F HN 0.528 nan 8.300 nan 0.000 0.569 46 G N -0.256 108.681 108.800 0.228 0.000 2.384 46 G HA2 -0.181 3.780 3.960 0.002 0.000 0.200 46 G HA3 -0.181 3.780 3.960 0.002 0.000 0.200 46 G C -1.140 173.824 174.900 0.106 0.000 1.205 46 G CA -0.605 44.572 45.100 0.128 0.000 1.116 46 G HN 0.033 nan 8.290 nan 0.000 0.547 47 D N 0.790 121.234 120.400 0.073 0.000 2.417 47 D HA 0.458 5.099 4.640 0.002 0.000 0.250 47 D C 1.049 177.385 176.300 0.061 0.000 1.166 47 D CA 0.373 54.407 54.000 0.056 0.000 0.881 47 D CB 0.368 41.190 40.800 0.037 0.000 1.164 47 D HN 0.483 nan 8.370 nan 0.000 0.467 48 L N 2.727 123.983 121.223 0.055 0.000 3.431 48 L HA 0.070 4.411 4.340 0.002 0.000 0.316 48 L C 1.509 178.399 176.870 0.032 0.000 1.305 48 L CA -0.159 54.711 54.840 0.049 0.000 0.995 48 L CB 0.353 42.450 42.059 0.064 0.000 1.411 48 L HN 0.301 nan 8.230 nan 0.000 0.610 49 S N -1.509 114.206 115.700 0.026 0.000 2.453 49 S HA 0.011 4.483 4.470 0.002 0.000 0.231 49 S C 0.987 175.593 174.600 0.011 0.000 1.005 49 S CA 0.664 58.875 58.200 0.019 0.000 0.949 49 S CB -0.329 62.881 63.200 0.017 0.000 0.774 49 S HN 0.514 nan 8.310 nan 0.000 0.510 50 T N -2.900 111.659 114.554 0.008 0.000 2.883 50 T HA 0.542 4.893 4.350 0.002 0.000 0.301 50 T C -2.887 171.810 174.700 -0.003 0.000 1.158 50 T CA -1.801 60.300 62.100 0.001 0.000 1.007 50 T CB 1.713 70.582 68.868 0.001 0.000 1.186 50 T HN -0.263 nan 8.240 nan 0.000 0.499 51 P HA -0.087 nan 4.420 nan 0.000 0.216 51 P C 1.082 178.373 177.300 -0.015 0.000 1.153 51 P CA 1.142 64.232 63.100 -0.017 0.000 0.858 51 P CB 0.034 31.720 31.700 -0.023 0.000 0.789 52 D N -0.478 119.915 120.400 -0.012 0.000 2.097 52 D HA -0.140 4.501 4.640 0.002 0.000 0.195 52 D C 1.982 178.278 176.300 -0.006 0.000 0.989 52 D CA 1.646 55.639 54.000 -0.011 0.000 0.827 52 D CB -0.614 40.181 40.800 -0.009 0.000 0.966 52 D HN 0.097 nan 8.370 nan 0.000 0.456 53 A N 0.953 123.773 122.820 -0.000 0.000 1.933 53 A HA -0.119 4.202 4.320 0.002 0.000 0.218 53 A C 2.574 180.165 177.584 0.012 0.000 1.175 53 A CA 1.127 53.169 52.037 0.008 0.000 0.628 53 A CB -0.606 18.402 19.000 0.014 0.000 0.814 53 A HN 0.142 nan 8.150 nan 0.000 0.444 54 V N -0.167 119.751 119.914 0.007 0.000 2.323 54 V HA -0.220 3.901 4.120 0.002 0.000 0.244 54 V C 2.554 178.646 176.094 -0.003 0.000 1.041 54 V CA 1.795 64.100 62.300 0.007 0.000 1.025 54 V CB -0.656 31.165 31.823 -0.004 0.000 0.656 54 V HN 0.495 nan 8.190 nan 0.000 0.451 55 M N 0.633 120.224 119.600 -0.015 0.000 2.374 55 M HA 0.011 4.492 4.480 0.002 0.000 0.264 55 M C 2.122 178.410 176.300 -0.020 0.000 1.067 55 M CA 1.682 56.968 55.300 -0.024 0.000 1.103 55 M CB -1.530 31.051 32.600 -0.033 0.000 1.402 55 M HN 0.453 nan 8.290 nan 0.000 0.444 56 G N 0.107 108.899 108.800 -0.013 0.000 2.539 56 G HA2 -0.104 3.857 3.960 0.002 0.000 0.215 56 G HA3 -0.104 3.857 3.960 0.002 0.000 0.215 56 G C 0.814 175.708 174.900 -0.010 0.000 1.141 56 G CA -0.242 44.850 45.100 -0.013 0.000 0.806 56 G HN 0.424 nan 8.290 nan 0.000 0.533 57 N N 1.561 120.261 118.700 0.000 0.000 2.374 57 N HA 0.032 4.773 4.740 0.002 0.000 0.269 57 N C -1.501 173.997 175.510 -0.020 0.000 1.310 57 N CA -0.900 52.153 53.050 0.004 0.000 0.877 57 N CB 1.808 40.322 38.487 0.044 0.000 1.096 57 N HN -0.011 nan 8.380 nan 0.000 0.484 58 P HA -0.023 nan 4.420 nan 0.000 0.222 58 P C 0.837 178.070 177.300 -0.112 0.000 1.153 58 P CA 1.084 64.146 63.100 -0.064 0.000 0.798 58 P CB 0.372 32.035 31.700 -0.061 0.000 0.796 59 K N -0.616 119.663 120.400 -0.202 0.000 2.228 59 K HA 0.000 4.321 4.320 0.002 0.000 0.202 59 K C 1.849 178.241 176.600 -0.347 0.000 1.051 59 K CA 0.601 56.613 56.287 -0.459 0.000 0.960 59 K CB -0.378 31.576 32.500 -0.910 0.000 0.743 59 K HN -0.026 nan 8.250 nan 0.000 0.458 60 V N 1.500 121.386 119.914 -0.048 0.000 2.323 60 V HA -0.233 3.888 4.120 0.002 0.000 0.244 60 V C 1.972 178.092 176.094 0.044 0.000 1.041 60 V CA 1.667 64.044 62.300 0.128 0.000 1.025 60 V CB -0.211 31.662 31.823 0.083 0.000 0.656 60 V HN 0.260 nan 8.190 nan 0.000 0.451 61 K N 0.106 120.503 120.400 -0.005 0.000 2.032 61 K HA -0.177 4.144 4.320 0.002 0.000 0.209 61 K C 2.251 178.854 176.600 0.004 0.000 1.048 61 K CA 1.657 57.936 56.287 -0.013 0.000 0.927 61 K CB -0.444 32.041 32.500 -0.024 0.000 0.712 61 K HN 0.475 nan 8.250 nan 0.000 0.441 62 A N 0.707 123.526 122.820 -0.002 0.000 1.930 62 A HA -0.202 4.119 4.320 0.002 0.000 0.217 62 A C 1.946 179.598 177.584 0.112 0.000 1.175 62 A CA 1.705 53.757 52.037 0.024 0.000 0.627 62 A CB -0.677 18.313 19.000 -0.017 0.000 0.815 62 A HN 0.349 nan 8.150 nan 0.000 0.443 63 H N -0.065 119.020 119.070 0.025 0.000 2.462 63 H HA 0.032 4.589 4.556 0.002 0.000 0.292 63 H C 2.100 177.491 175.328 0.105 0.000 1.049 63 H CA 1.220 57.343 56.048 0.124 0.000 1.334 63 H CB -0.624 29.318 29.762 0.301 0.000 1.404 63 H HN 0.320 nan 8.280 nan 0.000 0.544 64 G N 0.394 109.185 108.800 -0.014 0.000 2.418 64 G HA2 -0.306 3.655 3.960 0.002 0.000 0.217 64 G HA3 -0.306 3.655 3.960 0.002 0.000 0.217 64 G C 1.778 176.660 174.900 -0.030 0.000 1.158 64 G CA 0.782 45.830 45.100 -0.086 0.000 0.771 64 G HN 0.468 nan 8.290 nan 0.000 0.545 65 K N 0.428 120.837 120.400 0.016 0.000 2.063 65 K HA -0.099 4.222 4.320 0.002 0.000 0.208 65 K C 2.397 179.046 176.600 0.081 0.000 1.048 65 K CA 1.662 57.975 56.287 0.043 0.000 0.928 65 K CB -0.175 32.350 32.500 0.042 0.000 0.713 65 K HN 0.262 nan 8.250 nan 0.000 0.442 66 K N 0.030 120.493 120.400 0.105 0.000 2.025 66 K HA -0.084 4.237 4.320 0.002 0.000 0.207 66 K C 1.893 178.578 176.600 0.141 0.000 1.049 66 K CA 1.331 57.709 56.287 0.152 0.000 0.933 66 K CB -0.028 32.619 32.500 0.245 0.000 0.714 66 K HN -0.011 nan 8.250 nan 0.000 0.438 67 V N 0.971 120.919 119.914 0.056 0.000 2.287 67 V HA -0.239 3.883 4.120 0.002 0.000 0.248 67 V C 2.127 178.292 176.094 0.118 0.000 1.053 67 V CA 1.587 63.911 62.300 0.041 0.000 1.027 67 V CB -0.327 31.430 31.823 -0.109 0.000 0.646 67 V HN 0.303 nan 8.190 nan 0.000 0.447 68 L N 0.579 121.869 121.223 0.112 0.000 2.376 68 L HA 0.074 4.415 4.340 0.002 0.000 0.219 68 L C 2.268 179.332 176.870 0.322 0.000 1.133 68 L CA 1.645 56.618 54.840 0.222 0.000 0.816 68 L CB -0.888 41.274 42.059 0.172 0.000 0.933 68 L HN 0.318 nan 8.230 nan 0.000 0.449 69 G N -1.249 107.690 108.800 0.232 0.000 2.402 69 G HA2 -0.223 3.739 3.960 0.002 0.000 0.216 69 G HA3 -0.223 3.739 3.960 0.002 0.000 0.216 69 G C 1.609 176.660 174.900 0.252 0.000 1.162 69 G CA 0.641 45.877 45.100 0.227 0.000 0.777 69 G HN 0.483 nan 8.290 nan 0.000 0.539 70 A N -0.052 122.923 122.820 0.258 0.000 1.970 70 A HA 0.244 4.565 4.320 0.002 0.000 0.216 70 A C 2.097 179.916 177.584 0.391 0.000 1.170 70 A CA 1.070 53.282 52.037 0.293 0.000 0.645 70 A CB -0.415 18.768 19.000 0.305 0.000 0.816 70 A HN 0.360 nan 8.150 nan 0.000 0.447 71 F N 0.445 120.519 119.950 0.206 0.000 2.146 71 F HA -0.128 4.400 4.527 0.002 0.000 0.298 71 F C 2.671 178.543 175.800 0.119 0.000 1.096 71 F CA 1.710 59.809 58.000 0.165 0.000 1.275 71 F CB -0.197 38.842 39.000 0.066 0.000 1.008 71 F HN 0.227 nan 8.300 nan 0.000 0.480 72 S N 0.215 116.131 115.700 0.360 0.000 2.353 72 S HA -0.236 4.235 4.470 0.002 0.000 0.222 72 S C 1.713 176.373 174.600 0.100 0.000 1.035 72 S CA 1.905 60.282 58.200 0.294 0.000 1.025 72 S CB -0.559 62.971 63.200 0.549 0.000 0.902 72 S HN 0.466 nan 8.310 nan 0.000 0.440 73 D N 0.600 121.078 120.400 0.129 0.000 2.182 73 D HA -0.052 4.589 4.640 0.002 0.000 0.201 73 D C 2.016 178.323 176.300 0.012 0.000 0.986 73 D CA 1.158 55.206 54.000 0.080 0.000 0.847 73 D CB -1.010 39.834 40.800 0.074 0.000 0.942 73 D HN 0.531 nan 8.370 nan 0.000 0.467 74 G N 0.804 109.545 108.800 -0.099 0.000 2.450 74 G HA2 -0.212 3.749 3.960 0.002 0.000 0.220 74 G HA3 -0.212 3.749 3.960 0.002 0.000 0.220 74 G C 1.655 176.414 174.900 -0.235 0.000 1.130 74 G CA 0.211 45.167 45.100 -0.240 0.000 0.760 74 G HN 0.295 nan 8.290 nan 0.000 0.557 75 L N 0.418 121.450 121.223 -0.318 0.000 2.456 75 L HA 0.051 4.393 4.340 0.002 0.000 0.224 75 L C 2.948 179.689 176.870 -0.216 0.000 1.148 75 L CA 0.597 55.229 54.840 -0.348 0.000 0.825 75 L CB -0.113 41.651 42.059 -0.493 0.000 0.937 75 L HN 0.313 nan 8.230 nan 0.000 0.450 76 A N -1.667 121.059 122.820 -0.156 0.000 2.275 76 A HA -0.003 4.318 4.320 0.002 0.000 0.212 76 A C 0.790 178.125 177.584 -0.415 0.000 1.201 76 A CA 0.303 52.196 52.037 -0.241 0.000 0.843 76 A CB -0.445 18.412 19.000 -0.239 0.000 0.873 76 A HN 0.455 nan 8.150 nan 0.000 0.492 77 H N -1.133 117.822 119.070 -0.192 0.000 2.549 77 H HA 0.364 4.922 4.556 0.002 0.000 0.253 77 H C 1.037 176.256 175.328 -0.181 0.000 1.170 77 H CA -0.306 55.630 56.048 -0.187 0.000 0.943 77 H CB 0.133 29.750 29.762 -0.240 0.000 1.849 77 H HN 0.259 nan 8.280 nan 0.000 0.603 78 L N 0.144 121.303 121.223 -0.107 0.000 2.187 78 L HA -0.177 4.164 4.340 0.002 0.000 0.213 78 L C 1.259 178.077 176.870 -0.088 0.000 1.100 78 L CA 1.301 56.070 54.840 -0.117 0.000 0.765 78 L CB 0.018 41.987 42.059 -0.149 0.000 0.904 78 L HN 0.480 nan 8.230 nan 0.000 0.437 79 D N -0.401 119.953 120.400 -0.077 0.000 2.348 79 D HA -0.098 4.543 4.640 0.002 0.000 0.216 79 D C 0.592 176.863 176.300 -0.048 0.000 0.970 79 D CA 0.750 54.714 54.000 -0.060 0.000 0.889 79 D CB 0.003 40.768 40.800 -0.058 0.000 0.912 79 D HN 0.212 nan 8.370 nan 0.000 0.524 80 N N 0.423 119.096 118.700 -0.044 0.000 2.673 80 N HA 0.093 4.834 4.740 0.002 0.000 0.265 80 N C 0.852 176.314 175.510 -0.080 0.000 1.709 80 N CA -0.102 52.918 53.050 -0.050 0.000 0.792 80 N CB 0.109 38.578 38.487 -0.031 0.000 1.286 80 N HN -0.087 nan 8.380 nan 0.000 0.506 81 L N 0.059 121.240 121.223 -0.070 0.000 2.046 81 L HA -0.129 4.212 4.340 0.002 0.000 0.208 81 L C 1.929 178.789 176.870 -0.016 0.000 1.077 81 L CA 1.106 55.919 54.840 -0.045 0.000 0.747 81 L CB -0.108 41.959 42.059 0.013 0.000 0.896 81 L HN 0.250 nan 8.230 nan 0.000 0.432 82 K N 0.271 120.641 120.400 -0.051 0.000 2.009 82 K HA -0.128 4.193 4.320 0.002 0.000 0.210 82 K C 2.044 178.633 176.600 -0.018 0.000 1.049 82 K CA 1.561 57.813 56.287 -0.059 0.000 0.929 82 K CB -0.833 31.545 32.500 -0.203 0.000 0.714 82 K HN 0.328 nan 8.250 nan 0.000 0.440 83 G N -0.675 108.091 108.800 -0.057 0.000 2.408 83 G HA2 -0.223 3.738 3.960 0.002 0.000 0.217 83 G HA3 -0.223 3.738 3.960 0.002 0.000 0.217 83 G C 1.452 176.278 174.900 -0.123 0.000 1.150 83 G CA 1.397 46.462 45.100 -0.057 0.000 0.776 83 G HN 0.291 nan 8.290 nan 0.000 0.542 84 T N 0.837 115.240 114.554 -0.251 0.000 2.746 84 T HA -0.060 4.291 4.350 0.002 0.000 0.267 84 T C 1.607 176.048 174.700 -0.432 0.000 1.039 84 T CA 0.839 62.640 62.100 -0.498 0.000 1.142 84 T CB -0.235 68.129 68.868 -0.841 0.000 0.866 84 T HN 0.212 nan 8.240 nan 0.000 0.444 85 F N 0.749 120.636 119.950 -0.106 0.000 2.727 85 F HA 0.551 5.079 4.527 0.002 0.000 0.302 85 F C 2.028 177.815 175.800 -0.021 0.000 1.097 85 F CA -1.133 56.820 58.000 -0.078 0.000 1.330 85 F CB -0.865 38.067 39.000 -0.112 0.000 1.084 85 F HN 0.080 nan 8.300 nan 0.000 0.578 86 A N 0.575 123.480 122.820 0.141 0.000 1.869 86 A HA -0.330 3.992 4.320 0.002 0.000 0.218 86 A C 2.478 180.136 177.584 0.124 0.000 1.203 86 A CA 3.094 55.213 52.037 0.136 0.000 0.638 86 A CB -1.444 17.613 19.000 0.094 0.000 0.831 86 A HN 0.410 nan 8.150 nan 0.000 0.450 87 T N -2.537 112.074 114.554 0.094 0.000 2.720 87 T HA -0.150 4.201 4.350 0.002 0.000 0.268 87 T C 1.678 176.449 174.700 0.119 0.000 1.037 87 T CA 1.665 63.816 62.100 0.085 0.000 1.144 87 T CB -0.437 68.468 68.868 0.060 0.000 0.864 87 T HN 0.099 nan 8.240 nan 0.000 0.444 88 L N 1.238 122.563 121.223 0.170 0.000 2.201 88 L HA 0.161 4.502 4.340 0.002 0.000 0.212 88 L C 2.881 179.906 176.870 0.258 0.000 1.105 88 L CA 1.255 56.236 54.840 0.234 0.000 0.775 88 L CB -1.318 40.893 42.059 0.254 0.000 0.913 88 L HN 0.450 nan 8.230 nan 0.000 0.440 89 S N -0.846 114.960 115.700 0.176 0.000 2.345 89 S HA -0.158 4.313 4.470 0.002 0.000 0.219 89 S C 1.855 176.528 174.600 0.122 0.000 1.031 89 S CA 1.134 59.456 58.200 0.204 0.000 0.984 89 S CB -0.028 63.302 63.200 0.217 0.000 0.874 89 S HN 0.499 nan 8.310 nan 0.000 0.451 90 E N 0.265 120.508 120.200 0.070 0.000 2.097 90 E HA -0.192 4.159 4.350 0.002 0.000 0.196 90 E C 2.019 178.585 176.600 -0.057 0.000 1.000 90 E CA 1.418 57.810 56.400 -0.013 0.000 0.804 90 E CB -0.249 29.469 29.700 0.030 0.000 0.740 90 E HN 0.389 nan 8.360 nan 0.000 0.454 91 L N 0.009 121.237 121.223 0.010 0.000 2.109 91 L HA -0.121 4.220 4.340 0.002 0.000 0.207 91 L C 1.857 178.653 176.870 -0.123 0.000 1.086 91 L CA 1.865 56.674 54.840 -0.052 0.000 0.760 91 L CB -0.222 41.825 42.059 -0.019 0.000 0.910 91 L HN 0.068 nan 8.230 nan 0.000 0.437 92 H N -2.395 116.643 119.070 -0.053 0.000 2.395 92 H HA -0.137 4.420 4.556 0.002 0.000 0.299 92 H C 2.365 177.592 175.328 -0.169 0.000 1.070 92 H CA 1.858 57.909 56.048 0.005 0.000 1.356 92 H CB -0.296 29.630 29.762 0.272 0.000 1.401 92 H HN 0.527 nan 8.280 nan 0.000 0.524 93 C N 0.177 119.221 119.300 -0.427 0.000 2.500 93 C HA -0.067 4.394 4.460 0.002 0.000 0.279 93 C C 2.172 176.902 174.990 -0.434 0.000 1.288 93 C CA 0.936 59.456 59.018 -0.830 0.000 1.710 93 C CB -0.408 26.417 27.740 -1.525 0.000 2.052 93 C HN 0.538 nan 8.230 nan 0.000 0.488 94 D N 0.349 120.542 120.400 -0.344 0.000 2.149 94 D HA -0.017 4.625 4.640 0.002 0.000 0.206 94 D C 2.169 178.278 176.300 -0.318 0.000 0.967 94 D CA 1.236 55.109 54.000 -0.210 0.000 0.848 94 D CB -0.221 40.528 40.800 -0.085 0.000 0.998 94 D HN 0.395 nan 8.370 nan 0.000 0.474 95 K N -0.149 120.040 120.400 -0.351 0.000 2.202 95 K HA 0.242 4.563 4.320 0.002 0.000 0.201 95 K C 2.070 178.333 176.600 -0.562 0.000 1.051 95 K CA 0.209 56.274 56.287 -0.369 0.000 0.977 95 K CB 0.110 32.492 32.500 -0.197 0.000 0.792 95 K HN 0.025 nan 8.250 nan 0.000 0.469 96 L N -0.131 120.798 121.223 -0.489 0.000 2.307 96 L HA 0.064 4.406 4.340 0.002 0.000 0.211 96 L C -0.278 176.450 176.870 -0.238 0.000 1.099 96 L CA 0.102 54.736 54.840 -0.343 0.000 0.816 96 L CB -0.396 41.474 42.059 -0.315 0.000 0.952 96 L HN 0.398 nan 8.230 nan 0.000 0.455 97 H N -0.795 118.270 119.070 -0.008 0.000 2.756 97 H HA -0.101 4.456 4.556 0.002 0.000 0.315 97 H C -0.442 174.969 175.328 0.138 0.000 1.210 97 H CA 0.132 56.213 56.048 0.054 0.000 1.150 97 H CB -2.199 27.602 29.762 0.063 0.000 1.463 97 H HN 0.051 nan 8.280 nan 0.000 0.427 98 V N 1.446 121.437 119.914 0.128 0.000 2.364 98 V HA 0.053 4.174 4.120 0.002 0.000 0.272 98 V C 0.965 177.070 176.094 0.018 0.000 1.036 98 V CA -0.670 61.590 62.300 -0.066 0.000 0.880 98 V CB 1.788 33.473 31.823 -0.231 0.000 0.991 98 V HN 0.293 nan 8.190 nan 0.000 0.460 99 D N 7.665 128.071 120.400 0.009 0.000 2.472 99 D HA 0.065 4.706 4.640 0.002 0.000 0.248 99 D C -1.535 174.537 176.300 -0.380 0.000 1.174 99 D CA -1.547 52.413 54.000 -0.066 0.000 0.883 99 D CB 1.806 42.612 40.800 0.010 0.000 1.149 99 D HN 0.242 nan 8.370 nan 0.000 0.488 100 P HA -0.110 nan 4.420 nan 0.000 0.225 100 P C 0.915 177.916 177.300 -0.498 0.000 1.148 100 P CA 0.646 63.315 63.100 -0.719 0.000 0.779 100 P CB 0.317 31.738 31.700 -0.465 0.000 0.780 101 E N 0.400 120.416 120.200 -0.306 0.000 2.204 101 E HA -0.185 4.166 4.350 0.002 0.000 0.195 101 E C 1.477 177.947 176.600 -0.216 0.000 0.990 101 E CA 1.376 57.666 56.400 -0.184 0.000 0.821 101 E CB -1.095 28.541 29.700 -0.106 0.000 0.750 101 E HN 0.270 nan 8.360 nan 0.000 0.477 102 N N -1.052 117.449 118.700 -0.330 0.000 2.364 102 N HA -0.130 4.611 4.740 0.002 0.000 0.183 102 N C 0.934 176.293 175.510 -0.252 0.000 1.022 102 N CA 0.926 53.800 53.050 -0.293 0.000 0.883 102 N CB -0.141 38.144 38.487 -0.336 0.000 0.965 102 N HN 0.151 nan 8.380 nan 0.000 0.438 103 F N 0.939 120.814 119.950 -0.124 0.000 2.234 103 F HA 0.030 4.558 4.527 0.002 0.000 0.299 103 F C 2.204 177.939 175.800 -0.109 0.000 1.087 103 F CA 0.682 58.601 58.000 -0.135 0.000 1.340 103 F CB -0.460 38.440 39.000 -0.167 0.000 1.031 103 F HN -0.086 nan 8.300 nan 0.000 0.500 104 R N 0.196 120.724 120.500 0.048 0.000 2.066 104 R HA -0.089 4.252 4.340 0.002 0.000 0.232 104 R C 2.249 178.522 176.300 -0.044 0.000 1.131 104 R CA 1.170 57.274 56.100 0.006 0.000 0.955 104 R CB -0.687 29.602 30.300 -0.017 0.000 0.851 104 R HN 0.261 nan 8.270 nan 0.000 0.432 105 L N 0.272 121.422 121.223 -0.121 0.000 2.012 105 L HA -0.213 4.128 4.340 0.002 0.000 0.210 105 L C 2.343 179.149 176.870 -0.106 0.000 1.073 105 L CA 0.870 55.577 54.840 -0.222 0.000 0.748 105 L CB -0.536 41.274 42.059 -0.416 0.000 0.891 105 L HN 0.205 nan 8.230 nan 0.000 0.431 106 L N 0.407 121.598 121.223 -0.053 0.000 2.083 106 L HA -0.088 4.253 4.340 0.002 0.000 0.209 106 L C 2.339 179.184 176.870 -0.041 0.000 1.083 106 L CA 2.044 56.868 54.840 -0.025 0.000 0.752 106 L CB -1.101 40.957 42.059 -0.002 0.000 0.899 106 L HN 0.150 nan 8.230 nan 0.000 0.433 107 G N -0.733 108.051 108.800 -0.025 0.000 2.459 107 G HA2 -0.341 3.620 3.960 0.002 0.000 0.217 107 G HA3 -0.341 3.620 3.960 0.002 0.000 0.217 107 G C 1.464 176.373 174.900 0.016 0.000 1.183 107 G CA 0.879 45.970 45.100 -0.016 0.000 0.776 107 G HN 0.443 nan 8.290 nan 0.000 0.552 108 N N 0.158 118.876 118.700 0.030 0.000 2.166 108 N HA -0.081 4.661 4.740 0.002 0.000 0.186 108 N C 2.303 177.851 175.510 0.064 0.000 1.019 108 N CA 0.931 54.018 53.050 0.061 0.000 0.856 108 N CB -0.393 38.131 38.487 0.063 0.000 0.993 108 N HN 0.205 nan 8.380 nan 0.000 0.426 109 V N 1.074 121.020 119.914 0.053 0.000 2.307 109 V HA -0.160 3.961 4.120 0.002 0.000 0.245 109 V C 2.339 178.429 176.094 -0.008 0.000 1.045 109 V CA 0.915 63.245 62.300 0.050 0.000 1.024 109 V CB -0.591 31.269 31.823 0.060 0.000 0.651 109 V HN 0.205 nan 8.190 nan 0.000 0.449 110 L N 0.336 121.535 121.223 -0.040 0.000 1.997 110 L HA -0.210 4.132 4.340 0.002 0.000 0.216 110 L C 2.376 179.204 176.870 -0.069 0.000 1.074 110 L CA 2.152 56.942 54.840 -0.084 0.000 0.763 110 L CB -0.711 41.256 42.059 -0.153 0.000 0.890 110 L HN 0.151 nan 8.230 nan 0.000 0.434 111 V N -1.306 118.604 119.914 -0.006 0.000 2.407 111 V HA -0.352 3.769 4.120 0.002 0.000 0.248 111 V C 2.642 178.692 176.094 -0.072 0.000 1.055 111 V CA 1.831 64.141 62.300 0.017 0.000 1.049 111 V CB -0.819 31.114 31.823 0.182 0.000 0.662 111 V HN 0.673 nan 8.190 nan 0.000 0.455 112 C N -0.881 118.413 119.300 -0.011 0.000 2.429 112 C HA -0.102 4.359 4.460 0.002 0.000 0.277 112 C C 2.757 177.718 174.990 -0.048 0.000 1.262 112 C CA 0.776 59.792 59.018 -0.003 0.000 1.733 112 C CB -0.788 26.975 27.740 0.038 0.000 2.010 112 C HN 0.438 nan 8.230 nan 0.000 0.483 113 V N 1.040 120.908 119.914 -0.076 0.000 2.287 113 V HA -0.231 3.890 4.120 0.002 0.000 0.248 113 V C 2.311 178.309 176.094 -0.160 0.000 1.053 113 V CA 1.991 64.234 62.300 -0.095 0.000 1.027 113 V CB -0.560 31.183 31.823 -0.133 0.000 0.646 113 V HN 0.561 nan 8.190 nan 0.000 0.447 114 L N -0.087 120.949 121.223 -0.311 0.000 2.131 114 L HA -0.148 4.193 4.340 0.002 0.000 0.210 114 L C 2.613 179.171 176.870 -0.520 0.000 1.092 114 L CA 1.397 55.991 54.840 -0.410 0.000 0.759 114 L CB -0.744 40.982 42.059 -0.555 0.000 0.903 114 L HN 0.367 nan 8.230 nan 0.000 0.435 115 A N -0.703 121.735 122.820 -0.637 0.000 1.929 115 A HA -0.248 4.073 4.320 0.002 0.000 0.216 115 A C 2.125 179.686 177.584 -0.039 0.000 1.176 115 A CA 1.532 53.353 52.037 -0.360 0.000 0.628 115 A CB -0.772 18.161 19.000 -0.112 0.000 0.816 115 A HN 0.534 nan 8.150 nan 0.000 0.444 116 H N -1.759 117.243 119.070 -0.113 0.000 2.389 116 H HA -0.121 4.436 4.556 0.002 0.000 0.299 116 H C 2.076 177.332 175.328 -0.120 0.000 1.081 116 H CA 1.827 57.829 56.048 -0.076 0.000 1.345 116 H CB -0.109 29.622 29.762 -0.051 0.000 1.393 116 H HN 0.651 nan 8.280 nan 0.000 0.520 117 H N -1.290 117.739 119.070 -0.067 0.000 2.343 117 H HA -0.077 4.480 4.556 0.002 0.000 0.303 117 H C 1.190 176.290 175.328 -0.379 0.000 1.068 117 H CA 1.326 57.191 56.048 -0.305 0.000 1.359 117 H CB 0.151 29.513 29.762 -0.668 0.000 1.402 117 H HN 0.397 nan 8.280 nan 0.000 0.515 118 F N 0.281 120.283 119.950 0.087 0.000 2.776 118 F HA 0.158 4.686 4.527 0.002 0.000 0.300 118 F C 2.014 177.862 175.800 0.080 0.000 1.116 118 F CA 0.506 58.550 58.000 0.074 0.000 1.375 118 F CB -0.167 38.887 39.000 0.091 0.000 1.109 118 F HN 0.238 nan 8.300 nan 0.000 0.585 119 G N 1.248 110.164 108.800 0.193 0.000 2.692 119 G HA2 -0.454 3.507 3.960 0.002 0.000 0.339 119 G HA3 -0.454 3.507 3.960 0.002 0.000 0.339 119 G C 1.687 176.695 174.900 0.180 0.000 1.226 119 G CA 1.001 46.183 45.100 0.136 0.000 0.979 119 G HN 0.151 nan 8.290 nan 0.000 0.549 120 K N 0.784 121.263 120.400 0.131 0.000 2.074 120 K HA -0.111 4.210 4.320 0.002 0.000 0.209 120 K C 2.376 179.055 176.600 0.133 0.000 1.048 120 K CA 1.889 58.242 56.287 0.110 0.000 0.926 120 K CB -0.560 31.988 32.500 0.080 0.000 0.713 120 K HN 0.746 nan 8.250 nan 0.000 0.444 121 E N -0.734 119.568 120.200 0.169 0.000 2.338 121 E HA -0.105 4.246 4.350 0.002 0.000 0.197 121 E C 0.016 176.721 176.600 0.176 0.000 1.007 121 E CA 0.008 56.492 56.400 0.141 0.000 0.849 121 E CB 0.004 29.782 29.700 0.130 0.000 0.774 121 E HN 0.083 nan 8.360 nan 0.000 0.506 122 F N 2.172 122.172 119.950 0.083 0.000 2.894 122 F HA 0.082 4.610 4.527 0.001 0.000 0.310 122 F C 0.296 176.134 175.800 0.063 0.000 1.204 122 F CA -0.468 57.576 58.000 0.072 0.000 1.290 122 F CB -0.483 38.587 39.000 0.117 0.000 1.317 122 F HN -0.220 nan 8.300 nan 0.000 0.545 123 T N 0.216 114.735 114.554 -0.058 0.000 2.856 123 T HA 0.012 4.363 4.350 0.002 0.000 0.329 123 T C -1.498 173.093 174.700 -0.182 0.000 1.094 123 T CA -1.040 61.011 62.100 -0.081 0.000 1.112 123 T CB 0.532 69.368 68.868 -0.053 0.000 1.009 123 T HN 0.133 nan 8.240 nan 0.000 0.550 124 P HA -0.033 nan 4.420 nan 0.000 0.215 124 P C -1.408 175.830 177.300 -0.103 0.000 1.157 124 P CA 1.254 64.303 63.100 -0.085 0.000 0.874 124 P CB -1.233 30.449 31.700 -0.030 0.000 0.790 125 P HA -0.124 nan 4.420 nan 0.000 0.215 125 P C 1.681 178.922 177.300 -0.098 0.000 1.153 125 P CA 1.128 64.187 63.100 -0.069 0.000 0.853 125 P CB -0.480 31.190 31.700 -0.050 0.000 0.788 126 V N -0.129 119.689 119.914 -0.159 0.000 2.358 126 V HA -0.251 3.870 4.120 0.002 0.000 0.246 126 V C 2.737 178.681 176.094 -0.250 0.000 1.047 126 V CA 1.887 64.086 62.300 -0.168 0.000 1.035 126 V CB -1.245 30.458 31.823 -0.199 0.000 0.658 126 V HN 0.200 nan 8.190 nan 0.000 0.452 127 Q N 0.348 119.814 119.800 -0.556 0.000 2.096 127 Q HA -0.243 4.098 4.340 0.002 0.000 0.204 127 Q C 2.223 178.210 176.000 -0.022 0.000 0.982 127 Q CA 2.189 57.752 55.803 -0.400 0.000 0.850 127 Q CB -0.321 28.229 28.738 -0.314 0.000 0.901 127 Q HN 0.602 nan 8.270 nan 0.000 0.422 128 A N 0.830 123.625 122.820 -0.041 0.000 1.940 128 A HA -0.157 4.164 4.320 0.002 0.000 0.219 128 A C 2.285 179.883 177.584 0.024 0.000 1.176 128 A CA 1.874 53.916 52.037 0.008 0.000 0.631 128 A CB -0.975 18.019 19.000 -0.009 0.000 0.814 128 A HN 0.604 nan 8.150 nan 0.000 0.446 129 A N -1.947 120.876 122.820 0.005 0.000 1.929 129 A HA 0.002 4.323 4.320 0.002 0.000 0.216 129 A C 2.054 179.611 177.584 -0.046 0.000 1.176 129 A CA 1.331 53.343 52.037 -0.041 0.000 0.628 129 A CB -0.694 18.250 19.000 -0.093 0.000 0.816 129 A HN 0.564 nan 8.150 nan 0.000 0.444 130 Y N 0.321 120.651 120.300 0.049 0.000 2.293 130 Y HA -0.181 4.370 4.550 0.002 0.000 0.291 130 Y C 2.770 178.746 175.900 0.127 0.000 1.137 130 Y CA 1.671 59.852 58.100 0.134 0.000 1.202 130 Y CB 0.032 38.656 38.460 0.272 0.000 0.990 130 Y HN 0.325 nan 8.280 nan 0.000 0.537 131 Q N 0.343 120.278 119.800 0.224 0.000 2.167 131 Q HA -0.171 4.170 4.340 0.002 0.000 0.202 131 Q C 1.945 178.004 176.000 0.098 0.000 0.970 131 Q CA 1.222 57.118 55.803 0.156 0.000 0.855 131 Q CB -0.199 28.610 28.738 0.118 0.000 0.911 131 Q HN 0.524 nan 8.270 nan 0.000 0.438 132 K N 0.029 120.464 120.400 0.058 0.000 2.057 132 K HA -0.054 4.268 4.320 0.002 0.000 0.206 132 K C 2.199 178.804 176.600 0.009 0.000 1.050 132 K CA 0.977 57.277 56.287 0.023 0.000 0.935 132 K CB 0.043 32.539 32.500 -0.007 0.000 0.715 132 K HN -0.013 nan 8.250 nan 0.000 0.439 133 V N 1.007 120.915 119.914 -0.010 0.000 2.358 133 V HA -0.198 3.923 4.120 0.002 0.000 0.246 133 V C 2.273 178.415 176.094 0.080 0.000 1.047 133 V CA 1.340 63.620 62.300 -0.034 0.000 1.035 133 V CB -0.218 31.526 31.823 -0.132 0.000 0.658 133 V HN 0.068 nan 8.190 nan 0.000 0.452 134 V N 0.266 120.290 119.914 0.183 0.000 2.343 134 V HA -0.267 3.854 4.120 0.002 0.000 0.247 134 V C 2.683 178.848 176.094 0.118 0.000 1.051 134 V CA 2.143 64.576 62.300 0.221 0.000 1.036 134 V CB -0.953 30.988 31.823 0.197 0.000 0.654 134 V HN 0.565 nan 8.190 nan 0.000 0.451 135 A N 0.188 123.056 122.820 0.080 0.000 1.898 135 A HA -0.056 4.265 4.320 0.002 0.000 0.216 135 A C 2.420 180.019 177.584 0.024 0.000 1.181 135 A CA 1.803 53.868 52.037 0.047 0.000 0.620 135 A CB -1.209 17.816 19.000 0.041 0.000 0.819 135 A HN 0.527 nan 8.150 nan 0.000 0.442 136 G N -0.502 108.307 108.800 0.016 0.000 2.440 136 G HA2 -0.156 3.805 3.960 0.002 0.000 0.218 136 G HA3 -0.156 3.805 3.960 0.002 0.000 0.218 136 G C 1.514 176.401 174.900 -0.022 0.000 1.154 136 G CA 1.299 46.394 45.100 -0.009 0.000 0.767 136 G HN 0.316 nan 8.290 nan 0.000 0.552 137 V N 1.328 121.232 119.914 -0.016 0.000 2.427 137 V HA -0.084 4.037 4.120 0.002 0.000 0.248 137 V C 3.287 179.264 176.094 -0.197 0.000 1.051 137 V CA 1.963 64.213 62.300 -0.084 0.000 1.048 137 V CB -0.619 31.213 31.823 0.015 0.000 0.666 137 V HN 0.486 nan 8.190 nan 0.000 0.456 138 A N 0.099 122.858 122.820 -0.101 0.000 1.898 138 A HA -0.247 4.074 4.320 0.002 0.000 0.216 138 A C 2.028 179.560 177.584 -0.087 0.000 1.181 138 A CA 2.150 54.122 52.037 -0.108 0.000 0.620 138 A CB -0.803 18.227 19.000 0.051 0.000 0.819 138 A HN 0.675 nan 8.150 nan 0.000 0.442 139 N N -0.008 118.668 118.700 -0.041 0.000 2.120 139 N HA -0.090 4.651 4.740 0.002 0.000 0.188 139 N C 1.933 177.432 175.510 -0.018 0.000 1.024 139 N CA 1.094 54.135 53.050 -0.014 0.000 0.852 139 N CB -0.223 38.262 38.487 -0.004 0.000 1.003 139 N HN 0.501 nan 8.380 nan 0.000 0.424 140 A N 0.971 123.761 122.820 -0.050 0.000 1.898 140 A HA -0.026 4.295 4.320 0.002 0.000 0.216 140 A C 2.068 179.632 177.584 -0.032 0.000 1.181 140 A CA 0.840 52.874 52.037 -0.005 0.000 0.620 140 A CB -0.627 18.419 19.000 0.076 0.000 0.819 140 A HN 0.191 nan 8.150 nan 0.000 0.442 141 L N -0.925 120.133 121.223 -0.275 0.000 2.353 141 L HA -0.152 4.189 4.340 0.002 0.000 0.220 141 L C 2.577 179.372 176.870 -0.125 0.000 1.133 141 L CA 0.840 55.409 54.840 -0.452 0.000 0.798 141 L CB -0.163 41.150 42.059 -1.244 0.000 0.922 141 L HN 0.457 nan 8.230 nan 0.000 0.445 142 A N -2.411 120.387 122.820 -0.037 0.000 2.267 142 A HA -0.081 4.240 4.320 0.002 0.000 0.213 142 A C 2.013 179.689 177.584 0.154 0.000 1.192 142 A CA -0.048 51.963 52.037 -0.043 0.000 0.851 142 A CB -0.618 18.308 19.000 -0.123 0.000 0.881 142 A HN 0.418 nan 8.150 nan 0.000 0.494 143 H N 0.660 119.788 119.070 0.097 0.000 2.352 143 H HA -0.055 4.502 4.556 0.002 0.000 0.299 143 H C 0.547 175.978 175.328 0.171 0.000 1.097 143 H CA 1.372 57.485 56.048 0.109 0.000 1.311 143 H CB 0.273 30.081 29.762 0.077 0.000 1.377 143 H HN 0.175 nan 8.280 nan 0.000 0.504 144 K N 0.794 121.293 120.400 0.164 0.000 2.469 144 K HA 0.022 4.343 4.320 0.002 0.000 0.201 144 K C -0.593 176.083 176.600 0.127 0.000 1.028 144 K CA -0.188 56.145 56.287 0.077 0.000 1.170 144 K CB -0.503 32.056 32.500 0.099 0.000 0.874 144 K HN 0.232 nan 8.250 nan 0.000 0.507 145 Y N 1.668 121.949 120.300 -0.032 0.000 2.397 145 Y HA 0.052 4.604 4.550 0.002 0.000 0.335 145 Y C 1.158 177.021 175.900 -0.063 0.000 1.213 145 Y CA -0.015 58.027 58.100 -0.097 0.000 1.391 145 Y CB 0.468 38.908 38.460 -0.033 0.000 1.293 145 Y HN 0.313 nan 8.280 nan 0.000 0.557 146 H N 0.000 119.125 119.070 0.092 0.000 2.539 146 H HA 0.000 4.557 4.556 0.002 0.000 0.296 146 H CA 0.000 56.081 56.048 0.054 0.000 1.023 146 H CB 0.000 29.769 29.762 0.012 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496