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 1o1i_1_B DATA FIRST_RESID 1 DATA SEQUENCE MHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYPWTQR FFESFGDLST DATA SEQUENCE PDAVMGNPKV KAHGKKVLGA FSDGLAHLDN LKGTFATLSE LHCDKLHVDP DATA SEQUENCE ENFRLWGNVL 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 0.000 176.351 176.300 0.085 0.000 1.140 1 M CA 0.000 55.324 55.300 0.040 0.000 0.988 1 M CB 0.000 32.603 32.600 0.005 0.000 1.302 2 H N 5.593 124.647 119.070 -0.026 0.000 3.036 2 H HA 0.625 5.182 4.556 0.000 0.000 0.295 2 H C -2.105 173.203 175.328 -0.033 0.000 1.124 2 H CA -0.219 55.812 56.048 -0.028 0.000 1.507 2 H CB 0.845 30.594 29.762 -0.021 0.000 1.591 2 H HN 0.646 nan 8.280 nan 0.000 0.510 3 L N 3.831 124.854 121.223 -0.335 0.000 2.325 3 L HA 0.419 4.759 4.340 0.001 0.000 0.279 3 L C 0.919 177.517 176.870 -0.452 0.000 1.054 3 L CA -0.988 53.650 54.840 -0.336 0.000 0.804 3 L CB 1.566 43.502 42.059 -0.206 0.000 1.200 3 L HN 0.691 nan 8.230 nan 0.000 0.436 4 T N -1.159 113.186 114.554 -0.348 0.000 2.748 4 T HA 0.165 4.515 4.350 0.001 0.000 0.304 4 T C -1.880 172.725 174.700 -0.159 0.000 1.041 4 T CA -1.286 60.672 62.100 -0.238 0.000 1.033 4 T CB 0.770 69.554 68.868 -0.140 0.000 0.995 4 T HN 0.391 nan 8.240 nan 0.000 0.536 5 P HA -0.005 nan 4.420 nan 0.000 0.218 5 P C 1.293 178.549 177.300 -0.074 0.000 1.149 5 P CA 0.831 63.882 63.100 -0.080 0.000 0.817 5 P CB 0.038 31.706 31.700 -0.054 0.000 0.785 6 E N 0.066 120.224 120.200 -0.069 0.000 2.058 6 E HA -0.195 4.156 4.350 0.001 0.000 0.194 6 E C 1.969 178.525 176.600 -0.074 0.000 0.997 6 E CA 1.305 57.669 56.400 -0.060 0.000 0.801 6 E CB -0.768 28.901 29.700 -0.052 0.000 0.746 6 E HN 0.391 nan 8.360 nan 0.000 0.450 7 E N 0.317 120.459 120.200 -0.096 0.000 2.110 7 E HA -0.147 4.203 4.350 0.001 0.000 0.193 7 E C 1.855 178.378 176.600 -0.129 0.000 0.988 7 E CA 0.937 57.269 56.400 -0.114 0.000 0.804 7 E CB 0.036 29.656 29.700 -0.134 0.000 0.745 7 E HN 0.152 nan 8.360 nan 0.000 0.458 8 K N 0.351 120.676 120.400 -0.126 0.000 2.097 8 K HA -0.095 4.225 4.320 0.001 0.000 0.205 8 K C 2.451 178.993 176.600 -0.097 0.000 1.050 8 K CA 1.499 57.710 56.287 -0.127 0.000 0.938 8 K CB -0.103 32.328 32.500 -0.115 0.000 0.718 8 K HN 0.107 nan 8.250 nan 0.000 0.442 9 S N 1.052 116.710 115.700 -0.070 0.000 2.377 9 S HA 0.010 4.480 4.470 0.001 0.000 0.223 9 S C 2.391 176.976 174.600 -0.025 0.000 1.030 9 S CA 0.647 58.822 58.200 -0.042 0.000 0.970 9 S CB -0.169 63.010 63.200 -0.035 0.000 0.830 9 S HN 0.261 nan 8.310 nan 0.000 0.473 10 A N 1.834 124.633 122.820 -0.035 0.000 1.883 10 A HA 0.013 4.334 4.320 0.001 0.000 0.217 10 A C 2.431 180.027 177.584 0.020 0.000 1.186 10 A CA 1.770 53.798 52.037 -0.017 0.000 0.624 10 A CB -1.353 17.627 19.000 -0.033 0.000 0.822 10 A HN 0.423 nan 8.150 nan 0.000 0.444 11 V N -0.271 119.614 119.914 -0.047 0.000 2.282 11 V HA -0.269 3.851 4.120 0.001 0.000 0.249 11 V C 2.807 178.956 176.094 0.092 0.000 1.057 11 V CA 2.655 64.898 62.300 -0.095 0.000 1.032 11 V CB -1.025 30.550 31.823 -0.413 0.000 0.645 11 V HN 0.659 nan 8.190 nan 0.000 0.447 12 T N -0.057 114.518 114.554 0.036 0.000 2.777 12 T HA -0.120 4.230 4.350 0.001 0.000 0.266 12 T C 2.009 176.796 174.700 0.146 0.000 1.040 12 T CA 1.452 63.611 62.100 0.099 0.000 1.141 12 T CB -0.418 68.466 68.868 0.027 0.000 0.868 12 T HN 0.582 nan 8.240 nan 0.000 0.444 13 A N 1.096 123.968 122.820 0.087 0.000 1.908 13 A HA 0.014 4.335 4.320 0.001 0.000 0.218 13 A C 2.311 179.942 177.584 0.078 0.000 1.181 13 A CA 1.129 53.206 52.037 0.067 0.000 0.627 13 A CB -0.816 18.198 19.000 0.024 0.000 0.818 13 A HN 0.454 nan 8.150 nan 0.000 0.445 14 L N -1.735 119.545 121.223 0.096 0.000 2.044 14 L HA -0.137 4.203 4.340 0.001 0.000 0.205 14 L C 2.509 179.480 176.870 0.168 0.000 1.075 14 L CA 1.237 56.071 54.840 -0.010 0.000 0.747 14 L CB -0.373 41.663 42.059 -0.038 0.000 0.903 14 L HN 0.785 nan 8.230 nan 0.000 0.435 15 W N 0.742 122.152 121.300 0.184 0.000 2.468 15 W HA -0.138 4.522 4.660 0.000 0.000 0.262 15 W C 1.750 178.393 176.519 0.206 0.000 1.241 15 W CA 1.088 58.593 57.345 0.267 0.000 1.232 15 W CB -0.079 29.564 29.460 0.305 0.000 1.124 15 W HN 0.233 nan 8.180 nan 0.000 0.597 16 G N 0.803 109.731 108.800 0.213 0.000 2.422 16 G HA2 -0.269 3.691 3.960 0.001 0.000 0.218 16 G HA3 -0.269 3.691 3.960 0.001 0.000 0.218 16 G C 1.291 176.217 174.900 0.045 0.000 1.140 16 G CA 0.539 45.704 45.100 0.108 0.000 0.775 16 G HN 0.211 nan 8.290 nan 0.000 0.545 17 K N -0.040 120.412 120.400 0.086 0.000 2.476 17 K HA 0.302 4.623 4.320 0.001 0.000 0.196 17 K C -0.300 176.373 176.600 0.121 0.000 1.025 17 K CA -0.257 56.100 56.287 0.118 0.000 1.138 17 K CB 1.015 33.635 32.500 0.199 0.000 0.860 17 K HN 0.106 nan 8.250 nan 0.000 0.515 18 V N 2.302 122.201 119.914 -0.026 0.000 2.370 18 V HA 0.096 4.216 4.120 0.001 0.000 0.279 18 V C -0.328 175.613 176.094 -0.254 0.000 1.029 18 V CA -1.007 61.177 62.300 -0.193 0.000 0.870 18 V CB 1.133 32.517 31.823 -0.732 0.000 0.984 18 V HN 0.239 nan 8.190 nan 0.000 0.451 19 N N 4.331 122.937 118.700 -0.158 0.000 2.521 19 N HA 0.088 4.829 4.740 0.001 0.000 0.236 19 N C 0.946 176.354 175.510 -0.169 0.000 1.067 19 N CA -0.126 52.838 53.050 -0.144 0.000 0.939 19 N CB 1.575 39.998 38.487 -0.106 0.000 1.201 19 N HN 0.533 nan 8.380 nan 0.000 0.511 20 V N 1.015 120.847 119.914 -0.135 0.000 2.688 20 V HA -0.164 3.956 4.120 0.001 0.000 0.256 20 V C 1.506 177.577 176.094 -0.039 0.000 1.084 20 V CA 1.474 63.738 62.300 -0.060 0.000 1.103 20 V CB -0.318 31.543 31.823 0.064 0.000 0.688 20 V HN 0.465 nan 8.190 nan 0.000 0.480 21 D N 0.773 121.144 120.400 -0.048 0.000 2.156 21 D HA -0.233 4.407 4.640 0.001 0.000 0.190 21 D C 2.106 178.369 176.300 -0.061 0.000 0.998 21 D CA 2.643 56.619 54.000 -0.040 0.000 0.842 21 D CB 0.037 40.809 40.800 -0.046 0.000 0.974 21 D HN 0.663 nan 8.370 nan 0.000 0.447 22 E N 0.336 120.472 120.200 -0.107 0.000 2.008 22 E HA -0.081 4.269 4.350 0.001 0.000 0.191 22 E C 2.346 178.855 176.600 -0.151 0.000 0.986 22 E CA 0.232 56.552 56.400 -0.133 0.000 0.807 22 E CB -0.546 29.042 29.700 -0.186 0.000 0.766 22 E HN 0.022 nan 8.360 nan 0.000 0.450 23 V N 1.243 121.026 119.914 -0.218 0.000 2.439 23 V HA -0.288 3.832 4.120 0.001 0.000 0.253 23 V C 2.220 178.250 176.094 -0.107 0.000 1.074 23 V CA 2.089 64.257 62.300 -0.219 0.000 1.076 23 V CB -1.251 30.410 31.823 -0.271 0.000 0.664 23 V HN 0.486 nan 8.190 nan 0.000 0.461 24 G N -0.152 108.619 108.800 -0.049 0.000 2.440 24 G HA2 -0.181 3.779 3.960 0.001 0.000 0.218 24 G HA3 -0.181 3.779 3.960 0.001 0.000 0.218 24 G C 1.522 176.435 174.900 0.023 0.000 1.154 24 G CA 0.957 46.072 45.100 0.025 0.000 0.767 24 G HN 0.621 nan 8.290 nan 0.000 0.552 25 G N -0.393 108.402 108.800 -0.008 0.000 2.623 25 G HA2 0.065 4.026 3.960 0.001 0.000 0.214 25 G HA3 0.065 4.026 3.960 0.001 0.000 0.214 25 G C 1.525 176.403 174.900 -0.037 0.000 1.138 25 G CA 0.441 45.539 45.100 -0.004 0.000 0.794 25 G HN 0.377 nan 8.290 nan 0.000 0.535 26 E N 0.598 120.755 120.200 -0.072 0.000 2.208 26 E HA 0.013 4.364 4.350 0.001 0.000 0.193 26 E C 2.712 179.254 176.600 -0.098 0.000 0.988 26 E CA 0.796 57.142 56.400 -0.091 0.000 0.828 26 E CB 0.117 29.745 29.700 -0.118 0.000 0.763 26 E HN 0.401 nan 8.360 nan 0.000 0.478 27 A N 1.295 124.058 122.820 -0.096 0.000 1.878 27 A HA -0.024 4.296 4.320 0.001 0.000 0.213 27 A C 2.175 179.714 177.584 -0.075 0.000 1.192 27 A CA 0.280 52.234 52.037 -0.138 0.000 0.619 27 A CB -0.552 18.327 19.000 -0.202 0.000 0.837 27 A HN 0.191 nan 8.150 nan 0.000 0.446 28 L N -0.083 121.145 121.223 0.008 0.000 1.989 28 L HA -0.163 4.177 4.340 0.001 0.000 0.211 28 L C 2.523 179.363 176.870 -0.050 0.000 1.071 28 L CA 2.239 57.100 54.840 0.034 0.000 0.749 28 L CB -1.199 40.907 42.059 0.079 0.000 0.890 28 L HN 0.453 nan 8.230 nan 0.000 0.431 29 G N -0.405 108.365 108.800 -0.050 0.000 2.491 29 G HA2 -0.315 3.645 3.960 0.001 0.000 0.218 29 G HA3 -0.315 3.645 3.960 0.001 0.000 0.218 29 G C 1.667 176.515 174.900 -0.087 0.000 1.180 29 G CA 0.804 45.864 45.100 -0.066 0.000 0.774 29 G HN 0.359 nan 8.290 nan 0.000 0.562 30 R N -0.600 119.843 120.500 -0.096 0.000 2.115 30 R HA 0.065 4.405 4.340 0.001 0.000 0.230 30 R C 2.484 178.711 176.300 -0.122 0.000 1.111 30 R CA 0.797 56.823 56.100 -0.122 0.000 0.976 30 R CB -0.384 29.836 30.300 -0.134 0.000 0.870 30 R HN 0.378 nan 8.270 nan 0.000 0.445 31 L N 0.837 122.020 121.223 -0.067 0.000 2.131 31 L HA -0.138 4.202 4.340 0.001 0.000 0.210 31 L C 1.751 178.591 176.870 -0.050 0.000 1.092 31 L CA 1.635 56.482 54.840 0.012 0.000 0.759 31 L CB -0.099 42.015 42.059 0.092 0.000 0.903 31 L HN 0.137 nan 8.230 nan 0.000 0.435 32 L N -2.143 119.023 121.223 -0.096 0.000 2.131 32 L HA -0.109 4.231 4.340 0.001 0.000 0.206 32 L C 2.289 179.081 176.870 -0.129 0.000 1.087 32 L CA 0.590 55.364 54.840 -0.110 0.000 0.767 32 L CB -0.431 41.557 42.059 -0.119 0.000 0.917 32 L HN 0.076 nan 8.230 nan 0.000 0.441 33 V N -1.105 118.726 119.914 -0.140 0.000 2.407 33 V HA -0.151 3.970 4.120 0.001 0.000 0.245 33 V C 2.233 178.198 176.094 -0.216 0.000 1.041 33 V CA 1.113 63.325 62.300 -0.145 0.000 1.040 33 V CB 0.185 31.931 31.823 -0.129 0.000 0.671 33 V HN 0.165 nan 8.190 nan 0.000 0.455 34 V N -1.640 118.077 119.914 -0.327 0.000 2.649 34 V HA -0.039 4.081 4.120 0.001 0.000 0.248 34 V C 0.613 176.204 176.094 -0.839 0.000 1.054 34 V CA 1.068 63.025 62.300 -0.573 0.000 1.073 34 V CB -0.445 30.946 31.823 -0.721 0.000 0.699 34 V HN 0.584 nan 8.190 nan 0.000 0.463 35 Y N -0.445 119.642 120.300 -0.355 0.000 2.863 35 Y HA 0.411 4.961 4.550 0.000 0.000 0.348 35 Y C -1.968 173.408 175.900 -0.873 0.000 1.028 35 Y CA -2.986 54.619 58.100 -0.825 0.000 1.213 35 Y CB 0.533 38.387 38.460 -1.011 0.000 1.120 35 Y HN 0.157 nan 8.280 nan 0.000 0.598 36 P HA -0.165 nan 4.420 nan 0.000 0.221 36 P C 1.168 178.458 177.300 -0.017 0.000 1.145 36 P CA 1.511 64.546 63.100 -0.107 0.000 0.795 36 P CB -0.046 31.679 31.700 0.042 0.000 0.775 37 W N -0.102 121.267 121.300 0.114 0.000 2.525 37 W HA -0.059 4.601 4.660 0.000 0.000 0.259 37 W C 1.487 178.061 176.519 0.092 0.000 1.253 37 W CA 1.368 58.754 57.345 0.067 0.000 1.262 37 W CB -2.410 27.085 29.460 0.059 0.000 1.122 37 W HN -0.090 nan 8.180 nan 0.000 0.607 38 T N -1.472 112.994 114.554 -0.146 0.000 2.962 38 T HA -0.192 4.158 4.350 0.001 0.000 0.270 38 T C 1.549 176.444 174.700 0.325 0.000 1.088 38 T CA 1.455 63.683 62.100 0.213 0.000 1.127 38 T CB -0.662 68.290 68.868 0.138 0.000 0.883 38 T HN 0.447 nan 8.240 nan 0.000 0.493 39 Q N 0.992 120.877 119.800 0.142 0.000 2.197 39 Q HA -0.186 4.154 4.340 0.001 0.000 0.207 39 Q C 2.497 178.566 176.000 0.114 0.000 0.984 39 Q CA 1.495 57.386 55.803 0.146 0.000 0.869 39 Q CB -0.437 28.336 28.738 0.057 0.000 0.906 39 Q HN 0.644 nan 8.270 nan 0.000 0.426 40 R N 0.700 121.188 120.500 -0.020 0.000 2.139 40 R HA -0.171 4.169 4.340 0.001 0.000 0.243 40 R C 1.508 177.648 176.300 -0.267 0.000 1.145 40 R CA 1.477 57.461 56.100 -0.193 0.000 0.976 40 R CB -0.229 29.859 30.300 -0.352 0.000 0.866 40 R HN 0.246 nan 8.270 nan 0.000 0.449 41 F N -0.785 119.121 119.950 -0.074 0.000 2.615 41 F HA 0.075 4.603 4.527 0.001 0.000 0.297 41 F C 0.687 176.104 175.800 -0.639 0.000 1.124 41 F CA 0.364 58.150 58.000 -0.358 0.000 1.451 41 F CB 0.290 38.976 39.000 -0.524 0.000 1.103 41 F HN -0.068 nan 8.300 nan 0.000 0.569 42 F N -0.374 119.496 119.950 -0.134 0.000 2.855 42 F HA 0.215 4.742 4.527 0.000 0.000 0.317 42 F C 1.396 177.060 175.800 -0.228 0.000 1.169 42 F CA -0.436 57.284 58.000 -0.466 0.000 1.299 42 F CB -0.418 38.118 39.000 -0.775 0.000 0.962 42 F HN -0.074 nan 8.300 nan 0.000 0.506 43 E N 0.126 120.341 120.200 0.024 0.000 2.338 43 E HA -0.137 4.213 4.350 0.001 0.000 0.197 43 E C 1.951 178.630 176.600 0.131 0.000 1.007 43 E CA 1.303 57.745 56.400 0.070 0.000 0.849 43 E CB 0.093 29.807 29.700 0.023 0.000 0.774 43 E HN 0.403 nan 8.360 nan 0.000 0.506 44 S N -0.716 115.099 115.700 0.191 0.000 2.593 44 S HA 0.065 4.535 4.470 0.001 0.000 0.217 44 S C 1.445 176.264 174.600 0.366 0.000 0.966 44 S CA -0.201 58.141 58.200 0.237 0.000 0.914 44 S CB -0.353 62.975 63.200 0.214 0.000 0.776 44 S HN 0.203 nan 8.310 nan 0.000 0.523 45 F N 2.440 122.444 119.950 0.090 0.000 2.661 45 F HA 0.276 4.803 4.527 0.001 0.000 0.298 45 F C 1.972 177.804 175.800 0.052 0.000 1.137 45 F CA 0.273 58.322 58.000 0.081 0.000 1.454 45 F CB 0.030 39.096 39.000 0.109 0.000 1.103 45 F HN 0.589 nan 8.300 nan 0.000 0.577 46 G N 0.269 109.203 108.800 0.223 0.000 2.501 46 G HA2 -0.238 3.722 3.960 0.001 0.000 0.213 46 G HA3 -0.238 3.722 3.960 0.001 0.000 0.213 46 G C -1.381 173.583 174.900 0.106 0.000 1.158 46 G CA -0.454 44.721 45.100 0.124 0.000 1.079 46 G HN 0.099 nan 8.290 nan 0.000 0.586 47 D N 0.859 121.303 120.400 0.075 0.000 2.264 47 D HA 0.626 5.267 4.640 0.001 0.000 0.250 47 D C 0.969 177.302 176.300 0.056 0.000 1.113 47 D CA -0.136 53.897 54.000 0.055 0.000 0.871 47 D CB 0.732 41.553 40.800 0.035 0.000 1.167 47 D HN 0.540 nan 8.370 nan 0.000 0.447 48 L N 2.752 124.002 121.223 0.046 0.000 3.431 48 L HA 0.170 4.510 4.340 0.001 0.000 0.316 48 L C 1.655 178.533 176.870 0.014 0.000 1.305 48 L CA -0.324 54.534 54.840 0.030 0.000 0.995 48 L CB 0.268 42.348 42.059 0.035 0.000 1.411 48 L HN 0.351 nan 8.230 nan 0.000 0.610 49 S N -0.218 115.491 115.700 0.014 0.000 2.368 49 S HA -0.044 4.427 4.470 0.001 0.000 0.224 49 S C 1.082 175.681 174.600 -0.002 0.000 1.029 49 S CA 1.310 59.515 58.200 0.008 0.000 0.988 49 S CB -0.212 62.994 63.200 0.010 0.000 0.838 49 S HN 0.516 nan 8.310 nan 0.000 0.462 50 T N -2.379 112.171 114.554 -0.006 0.000 2.942 50 T HA 0.615 4.965 4.350 0.001 0.000 0.289 50 T C -2.446 172.241 174.700 -0.023 0.000 1.044 50 T CA -1.941 60.150 62.100 -0.015 0.000 1.023 50 T CB 1.352 70.212 68.868 -0.013 0.000 1.123 50 T HN -0.146 nan 8.240 nan 0.000 0.512 51 P HA -0.119 nan 4.420 nan 0.000 0.216 51 P C 1.063 178.343 177.300 -0.034 0.000 1.153 51 P CA 1.177 64.251 63.100 -0.042 0.000 0.858 51 P CB 0.002 31.672 31.700 -0.050 0.000 0.789 52 D N -0.209 120.175 120.400 -0.027 0.000 2.087 52 D HA -0.189 4.451 4.640 0.001 0.000 0.192 52 D C 2.039 178.330 176.300 -0.015 0.000 0.993 52 D CA 1.805 55.792 54.000 -0.022 0.000 0.828 52 D CB -0.997 39.793 40.800 -0.017 0.000 0.968 52 D HN 0.074 nan 8.370 nan 0.000 0.448 53 A N 1.167 123.982 122.820 -0.009 0.000 1.884 53 A HA -0.207 4.114 4.320 0.001 0.000 0.219 53 A C 2.674 180.260 177.584 0.003 0.000 1.197 53 A CA 2.089 54.126 52.037 0.000 0.000 0.637 53 A CB -1.018 17.985 19.000 0.006 0.000 0.827 53 A HN 0.172 nan 8.150 nan 0.000 0.450 54 V N -0.416 119.496 119.914 -0.003 0.000 2.343 54 V HA -0.231 3.890 4.120 0.001 0.000 0.247 54 V C 2.385 178.474 176.094 -0.010 0.000 1.051 54 V CA 1.865 64.163 62.300 -0.003 0.000 1.036 54 V CB -0.598 31.210 31.823 -0.024 0.000 0.654 54 V HN 0.518 nan 8.190 nan 0.000 0.451 55 M N 0.248 119.834 119.600 -0.022 0.000 2.659 55 M HA 0.117 4.598 4.480 0.001 0.000 0.243 55 M C 1.777 178.065 176.300 -0.020 0.000 1.111 55 M CA 0.946 56.230 55.300 -0.027 0.000 1.070 55 M CB -0.961 31.616 32.600 -0.037 0.000 1.525 55 M HN 0.412 nan 8.290 nan 0.000 0.517 56 G N -0.667 108.125 108.800 -0.012 0.000 2.784 56 G HA2 -0.017 3.943 3.960 0.001 0.000 0.208 56 G HA3 -0.017 3.943 3.960 0.001 0.000 0.208 56 G C 0.732 175.628 174.900 -0.006 0.000 1.120 56 G CA -0.308 44.785 45.100 -0.011 0.000 0.774 56 G HN 0.346 nan 8.290 nan 0.000 0.528 57 N N 1.458 120.160 118.700 0.004 0.000 2.411 57 N HA 0.051 4.791 4.740 0.001 0.000 0.261 57 N C -1.651 173.854 175.510 -0.009 0.000 1.248 57 N CA -0.623 52.432 53.050 0.008 0.000 0.885 57 N CB 2.151 40.665 38.487 0.044 0.000 1.062 57 N HN -0.008 nan 8.380 nan 0.000 0.471 58 P HA 0.049 nan 4.420 nan 0.000 0.239 58 P C 0.629 177.884 177.300 -0.076 0.000 1.188 58 P CA 0.791 63.867 63.100 -0.041 0.000 0.794 58 P CB 0.408 32.084 31.700 -0.040 0.000 0.937 59 K N -0.274 120.036 120.400 -0.151 0.000 2.116 59 K HA 0.030 4.350 4.320 0.001 0.000 0.203 59 K C 1.935 178.398 176.600 -0.228 0.000 1.052 59 K CA 0.859 56.939 56.287 -0.344 0.000 0.952 59 K CB -1.012 31.051 32.500 -0.728 0.000 0.729 59 K HN 0.001 nan 8.250 nan 0.000 0.446 60 V N 2.612 122.517 119.914 -0.016 0.000 2.287 60 V HA -0.243 3.877 4.120 0.001 0.000 0.248 60 V C 2.367 178.535 176.094 0.124 0.000 1.053 60 V CA 1.723 64.125 62.300 0.171 0.000 1.027 60 V CB -0.364 31.529 31.823 0.117 0.000 0.646 60 V HN 0.293 nan 8.190 nan 0.000 0.447 61 K N -0.218 120.212 120.400 0.049 0.000 2.057 61 K HA -0.115 4.205 4.320 0.001 0.000 0.207 61 K C 2.255 178.885 176.600 0.049 0.000 1.049 61 K CA 1.535 57.842 56.287 0.034 0.000 0.931 61 K CB -0.404 32.097 32.500 0.002 0.000 0.714 61 K HN 0.487 nan 8.250 nan 0.000 0.440 62 A N 0.411 123.256 122.820 0.042 0.000 1.897 62 A HA -0.184 4.136 4.320 0.001 0.000 0.215 62 A C 1.954 179.606 177.584 0.113 0.000 1.181 62 A CA 1.614 53.681 52.037 0.050 0.000 0.620 62 A CB -0.632 18.375 19.000 0.012 0.000 0.821 62 A HN 0.372 nan 8.150 nan 0.000 0.443 63 H N -0.380 118.741 119.070 0.085 0.000 2.357 63 H HA 0.037 4.594 4.556 0.001 0.000 0.301 63 H C 2.158 177.606 175.328 0.200 0.000 1.082 63 H CA 1.702 57.868 56.048 0.196 0.000 1.342 63 H CB -0.508 29.492 29.762 0.396 0.000 1.389 63 H HN 0.336 nan 8.280 nan 0.000 0.511 64 G N 0.808 109.716 108.800 0.181 0.000 2.514 64 G HA2 -0.420 3.540 3.960 0.001 0.000 0.217 64 G HA3 -0.420 3.540 3.960 0.001 0.000 0.217 64 G C 1.704 176.656 174.900 0.087 0.000 1.198 64 G CA 1.082 46.258 45.100 0.127 0.000 0.780 64 G HN 0.489 nan 8.290 nan 0.000 0.565 65 K N 0.302 120.744 120.400 0.071 0.000 2.034 65 K HA -0.243 4.078 4.320 0.001 0.000 0.214 65 K C 2.474 179.124 176.600 0.082 0.000 1.051 65 K CA 1.987 58.318 56.287 0.073 0.000 0.931 65 K CB -0.197 32.334 32.500 0.052 0.000 0.715 65 K HN 0.202 nan 8.250 nan 0.000 0.446 66 K N 0.363 120.783 120.400 0.033 0.000 2.063 66 K HA -0.107 4.214 4.320 0.001 0.000 0.208 66 K C 1.854 178.480 176.600 0.043 0.000 1.048 66 K CA 1.512 57.810 56.287 0.019 0.000 0.928 66 K CB -0.255 32.222 32.500 -0.038 0.000 0.713 66 K HN 0.084 nan 8.250 nan 0.000 0.442 67 V N 0.854 120.770 119.914 0.003 0.000 2.295 67 V HA -0.245 3.876 4.120 0.001 0.000 0.246 67 V C 2.255 178.517 176.094 0.280 0.000 1.049 67 V CA 1.739 64.109 62.300 0.117 0.000 1.024 67 V CB -0.422 31.493 31.823 0.154 0.000 0.648 67 V HN 0.317 nan 8.190 nan 0.000 0.447 68 L N 0.194 121.606 121.223 0.316 0.000 2.131 68 L HA -0.103 4.238 4.340 0.001 0.000 0.210 68 L C 2.597 179.761 176.870 0.491 0.000 1.092 68 L CA 1.645 56.759 54.840 0.457 0.000 0.759 68 L CB -1.242 41.060 42.059 0.405 0.000 0.903 68 L HN 0.514 nan 8.230 nan 0.000 0.435 69 G N -0.094 108.900 108.800 0.322 0.000 2.480 69 G HA2 -0.314 3.646 3.960 0.001 0.000 0.216 69 G HA3 -0.314 3.646 3.960 0.001 0.000 0.216 69 G C 1.782 176.831 174.900 0.249 0.000 1.200 69 G CA 0.953 46.214 45.100 0.269 0.000 0.782 69 G HN 0.471 nan 8.290 nan 0.000 0.554 70 A N 0.365 123.315 122.820 0.217 0.000 1.903 70 A HA -0.095 4.225 4.320 0.001 0.000 0.219 70 A C 2.237 179.969 177.584 0.246 0.000 1.191 70 A CA 1.926 54.069 52.037 0.176 0.000 0.638 70 A CB -0.697 18.421 19.000 0.198 0.000 0.823 70 A HN 0.469 nan 8.150 nan 0.000 0.451 71 F N 1.256 121.347 119.950 0.236 0.000 2.126 71 F HA -0.173 4.355 4.527 0.001 0.000 0.299 71 F C 2.569 178.417 175.800 0.080 0.000 1.096 71 F CA 1.935 60.083 58.000 0.246 0.000 1.255 71 F CB -0.241 38.934 39.000 0.292 0.000 0.997 71 F HN 0.203 nan 8.300 nan 0.000 0.479 72 S N -0.088 115.774 115.700 0.271 0.000 2.399 72 S HA -0.213 4.257 4.470 0.001 0.000 0.231 72 S C 1.741 176.344 174.600 0.005 0.000 1.022 72 S CA 1.272 59.550 58.200 0.129 0.000 0.983 72 S CB -0.518 62.956 63.200 0.457 0.000 0.803 72 S HN 0.501 nan 8.310 nan 0.000 0.480 73 D N 1.073 121.487 120.400 0.024 0.000 2.123 73 D HA -0.105 4.535 4.640 0.001 0.000 0.196 73 D C 2.127 178.400 176.300 -0.045 0.000 0.992 73 D CA 1.346 55.340 54.000 -0.009 0.000 0.833 73 D CB -0.298 40.439 40.800 -0.105 0.000 0.954 73 D HN 0.501 nan 8.370 nan 0.000 0.455 74 G N 0.737 109.421 108.800 -0.192 0.000 2.402 74 G HA2 -0.195 3.766 3.960 0.001 0.000 0.216 74 G HA3 -0.195 3.766 3.960 0.001 0.000 0.216 74 G C 1.666 176.460 174.900 -0.176 0.000 1.162 74 G CA 0.100 45.103 45.100 -0.162 0.000 0.777 74 G HN 0.158 nan 8.290 nan 0.000 0.539 75 L N 1.079 122.110 121.223 -0.319 0.000 2.191 75 L HA 0.112 4.453 4.340 0.001 0.000 0.212 75 L C 2.973 179.711 176.870 -0.220 0.000 1.103 75 L CA 1.493 56.133 54.840 -0.333 0.000 0.769 75 L CB -0.227 41.559 42.059 -0.454 0.000 0.908 75 L HN 0.276 nan 8.230 nan 0.000 0.438 76 A N -2.646 120.053 122.820 -0.203 0.000 2.251 76 A HA 0.016 4.337 4.320 0.001 0.000 0.209 76 A C 0.773 177.992 177.584 -0.607 0.000 1.187 76 A CA 0.419 52.259 52.037 -0.328 0.000 0.823 76 A CB -0.375 18.440 19.000 -0.308 0.000 0.846 76 A HN 0.509 nan 8.150 nan 0.000 0.486 77 H N -0.801 118.194 119.070 -0.124 0.000 2.924 77 H HA 0.228 4.784 4.556 0.001 0.000 0.229 77 H C 0.576 175.843 175.328 -0.102 0.000 1.345 77 H CA -0.327 55.656 56.048 -0.109 0.000 1.044 77 H CB -0.063 29.623 29.762 -0.127 0.000 2.221 77 H HN 0.266 nan 8.280 nan 0.000 0.574 78 L N -0.024 121.169 121.223 -0.050 0.000 2.349 78 L HA -0.159 4.181 4.340 0.001 0.000 0.220 78 L C 1.301 178.152 176.870 -0.032 0.000 1.130 78 L CA 1.297 56.099 54.840 -0.063 0.000 0.791 78 L CB 0.060 42.054 42.059 -0.108 0.000 0.918 78 L HN 0.251 nan 8.230 nan 0.000 0.444 79 D N -1.078 119.314 120.400 -0.013 0.000 2.366 79 D HA -0.030 4.610 4.640 0.001 0.000 0.205 79 D C 0.573 176.875 176.300 0.002 0.000 1.022 79 D CA 0.487 54.484 54.000 -0.005 0.000 0.868 79 D CB 0.210 41.007 40.800 -0.005 0.000 0.953 79 D HN 0.157 nan 8.370 nan 0.000 0.514 80 N N 0.861 119.571 118.700 0.016 0.000 2.696 80 N HA 0.077 4.818 4.740 0.001 0.000 0.308 80 N C 0.788 176.293 175.510 -0.008 0.000 1.915 80 N CA -0.119 52.928 53.050 -0.004 0.000 0.906 80 N CB 0.250 38.728 38.487 -0.015 0.000 1.284 80 N HN -0.159 nan 8.380 nan 0.000 0.488 81 L N 0.748 121.986 121.223 0.026 0.000 1.994 81 L HA -0.006 4.335 4.340 0.001 0.000 0.208 81 L C 2.031 178.996 176.870 0.158 0.000 1.071 81 L CA 1.743 56.656 54.840 0.120 0.000 0.745 81 L CB -0.443 41.678 42.059 0.103 0.000 0.892 81 L HN 0.333 nan 8.230 nan 0.000 0.431 82 K N -1.140 119.282 120.400 0.036 0.000 2.032 82 K HA -0.157 4.163 4.320 0.001 0.000 0.209 82 K C 1.962 178.573 176.600 0.018 0.000 1.048 82 K CA 1.406 57.686 56.287 -0.011 0.000 0.927 82 K CB -0.654 31.722 32.500 -0.207 0.000 0.712 82 K HN 0.475 nan 8.250 nan 0.000 0.441 83 G N 0.048 108.830 108.800 -0.030 0.000 2.408 83 G HA2 -0.213 3.748 3.960 0.001 0.000 0.217 83 G HA3 -0.213 3.748 3.960 0.001 0.000 0.217 83 G C 1.401 176.239 174.900 -0.104 0.000 1.150 83 G CA 1.246 46.317 45.100 -0.048 0.000 0.776 83 G HN 0.253 nan 8.290 nan 0.000 0.542 84 T N 0.642 115.093 114.554 -0.172 0.000 2.788 84 T HA -0.064 4.287 4.350 0.001 0.000 0.268 84 T C 1.462 175.911 174.700 -0.418 0.000 1.044 84 T CA 0.828 62.703 62.100 -0.375 0.000 1.139 84 T CB -0.257 68.298 68.868 -0.521 0.000 0.867 84 T HN 0.286 nan 8.240 nan 0.000 0.454 85 F N 0.307 120.204 119.950 -0.089 0.000 2.647 85 F HA 0.554 5.081 4.527 0.001 0.000 0.300 85 F C 1.908 177.680 175.800 -0.046 0.000 1.106 85 F CA -0.660 57.288 58.000 -0.086 0.000 1.313 85 F CB -0.141 38.779 39.000 -0.134 0.000 1.007 85 F HN 0.078 nan 8.300 nan 0.000 0.536 86 A N -0.024 122.856 122.820 0.100 0.000 1.858 86 A HA -0.153 4.167 4.320 0.001 0.000 0.216 86 A C 2.321 179.943 177.584 0.064 0.000 1.190 86 A CA 2.399 54.497 52.037 0.101 0.000 0.617 86 A CB -1.050 17.995 19.000 0.075 0.000 0.827 86 A HN 0.274 nan 8.150 nan 0.000 0.443 87 T N 0.632 115.206 114.554 0.034 0.000 2.635 87 T HA -0.164 4.187 4.350 0.001 0.000 0.267 87 T C 1.796 176.531 174.700 0.058 0.000 1.040 87 T CA 1.737 63.852 62.100 0.025 0.000 1.156 87 T CB -0.499 68.372 68.868 0.006 0.000 0.863 87 T HN 0.368 nan 8.240 nan 0.000 0.430 88 L N 0.712 121.998 121.223 0.105 0.000 2.127 88 L HA -0.113 4.227 4.340 0.001 0.000 0.211 88 L C 2.831 179.845 176.870 0.240 0.000 1.089 88 L CA 0.991 55.952 54.840 0.201 0.000 0.757 88 L CB -0.594 41.603 42.059 0.230 0.000 0.899 88 L HN 0.287 nan 8.230 nan 0.000 0.434 89 S N -0.347 115.424 115.700 0.119 0.000 2.345 89 S HA -0.229 4.242 4.470 0.001 0.000 0.220 89 S C 1.970 176.596 174.600 0.043 0.000 1.031 89 S CA 1.364 59.623 58.200 0.098 0.000 0.996 89 S CB -0.110 63.141 63.200 0.085 0.000 0.882 89 S HN 0.394 nan 8.310 nan 0.000 0.445 90 E N 0.097 120.292 120.200 -0.009 0.000 2.058 90 E HA -0.196 4.154 4.350 0.001 0.000 0.194 90 E C 2.135 178.680 176.600 -0.091 0.000 0.997 90 E CA 1.478 57.830 56.400 -0.081 0.000 0.801 90 E CB -0.288 29.380 29.700 -0.055 0.000 0.746 90 E HN 0.471 nan 8.360 nan 0.000 0.450 91 L N 0.340 121.544 121.223 -0.032 0.000 2.046 91 L HA -0.191 4.149 4.340 0.001 0.000 0.208 91 L C 2.005 178.786 176.870 -0.147 0.000 1.077 91 L CA 2.023 56.807 54.840 -0.092 0.000 0.747 91 L CB -0.372 41.638 42.059 -0.081 0.000 0.896 91 L HN 0.147 nan 8.230 nan 0.000 0.432 92 H N -2.565 116.481 119.070 -0.041 0.000 2.470 92 H HA -0.072 4.484 4.556 0.000 0.000 0.289 92 H C 2.262 177.566 175.328 -0.040 0.000 1.033 92 H CA 1.377 57.447 56.048 0.036 0.000 1.331 92 H CB -0.288 29.652 29.762 0.297 0.000 1.414 92 H HN 0.539 nan 8.280 nan 0.000 0.545 93 C N -0.003 119.169 119.300 -0.214 0.000 2.544 93 C HA -0.037 4.423 4.460 0.001 0.000 0.280 93 C C 2.189 176.974 174.990 -0.341 0.000 1.295 93 C CA 0.783 59.416 59.018 -0.643 0.000 1.702 93 C CB -0.262 26.646 27.740 -1.386 0.000 2.090 93 C HN 0.509 nan 8.230 nan 0.000 0.493 94 D N -0.151 120.067 120.400 -0.302 0.000 2.301 94 D HA 0.014 4.655 4.640 0.001 0.000 0.206 94 D C 2.173 178.255 176.300 -0.364 0.000 0.979 94 D CA 0.759 54.621 54.000 -0.231 0.000 0.874 94 D CB -0.054 40.656 40.800 -0.149 0.000 0.968 94 D HN 0.614 nan 8.370 nan 0.000 0.510 95 K N 0.138 120.302 120.400 -0.393 0.000 2.190 95 K HA 0.189 4.509 4.320 0.001 0.000 0.202 95 K C 2.107 178.358 176.600 -0.582 0.000 1.045 95 K CA 0.211 56.261 56.287 -0.396 0.000 0.976 95 K CB 0.420 32.787 32.500 -0.222 0.000 0.849 95 K HN 0.091 nan 8.250 nan 0.000 0.468 96 L N 0.275 121.222 121.223 -0.460 0.000 2.477 96 L HA 0.123 4.464 4.340 0.001 0.000 0.220 96 L C -0.154 176.655 176.870 -0.102 0.000 1.106 96 L CA 0.098 54.777 54.840 -0.268 0.000 0.851 96 L CB -0.534 41.364 42.059 -0.269 0.000 0.994 96 L HN 0.317 nan 8.230 nan 0.000 0.462 97 H N -0.861 118.236 119.070 0.045 0.000 2.770 97 H HA -0.100 4.456 4.556 0.001 0.000 0.309 97 H C -0.067 175.362 175.328 0.168 0.000 1.206 97 H CA 0.129 56.243 56.048 0.110 0.000 1.147 97 H CB -2.209 27.624 29.762 0.119 0.000 1.422 97 H HN 0.093 nan 8.280 nan 0.000 0.420 98 V N 1.215 121.191 119.914 0.104 0.000 2.555 98 V HA 0.010 4.130 4.120 0.001 0.000 0.286 98 V C 1.282 177.369 176.094 -0.012 0.000 1.044 98 V CA -0.225 61.986 62.300 -0.149 0.000 1.026 98 V CB 1.784 33.356 31.823 -0.418 0.000 0.981 98 V HN 0.331 nan 8.190 nan 0.000 0.480 99 D N 6.536 126.909 120.400 -0.045 0.000 2.425 99 D HA 0.096 4.736 4.640 0.001 0.000 0.247 99 D C -1.605 174.403 176.300 -0.486 0.000 1.147 99 D CA -1.361 52.562 54.000 -0.128 0.000 0.879 99 D CB 2.071 42.854 40.800 -0.028 0.000 1.179 99 D HN 0.265 nan 8.370 nan 0.000 0.456 100 P HA -0.145 nan 4.420 nan 0.000 0.221 100 P C 0.962 178.015 177.300 -0.412 0.000 1.145 100 P CA 0.788 63.469 63.100 -0.700 0.000 0.795 100 P CB 0.302 31.687 31.700 -0.526 0.000 0.775 101 E N 0.665 120.712 120.200 -0.256 0.000 2.160 101 E HA -0.215 4.135 4.350 0.001 0.000 0.195 101 E C 1.406 177.928 176.600 -0.130 0.000 0.991 101 E CA 1.640 57.965 56.400 -0.125 0.000 0.810 101 E CB -1.137 28.519 29.700 -0.073 0.000 0.742 101 E HN 0.273 nan 8.360 nan 0.000 0.466 102 N N -1.003 117.549 118.700 -0.248 0.000 2.453 102 N HA -0.065 4.676 4.740 0.001 0.000 0.183 102 N C 0.890 176.334 175.510 -0.111 0.000 1.041 102 N CA 0.681 53.641 53.050 -0.151 0.000 0.900 102 N CB -0.129 38.286 38.487 -0.120 0.000 0.961 102 N HN 0.138 nan 8.380 nan 0.000 0.443 103 F N 0.975 120.902 119.950 -0.037 0.000 2.216 103 F HA -0.011 4.517 4.527 0.001 0.000 0.300 103 F C 2.235 178.089 175.800 0.091 0.000 1.085 103 F CA 0.737 58.710 58.000 -0.045 0.000 1.326 103 F CB -0.430 38.465 39.000 -0.175 0.000 1.027 103 F HN -0.065 nan 8.300 nan 0.000 0.497 104 R N 0.184 120.806 120.500 0.202 0.000 2.073 104 R HA -0.102 4.239 4.340 0.001 0.000 0.234 104 R C 2.252 178.632 176.300 0.134 0.000 1.134 104 R CA 1.183 57.376 56.100 0.154 0.000 0.952 104 R CB -0.646 29.703 30.300 0.081 0.000 0.850 104 R HN 0.254 nan 8.270 nan 0.000 0.433 105 L N -1.363 119.887 121.223 0.046 0.000 2.083 105 L HA -0.200 4.140 4.340 0.001 0.000 0.209 105 L C 2.236 179.166 176.870 0.101 0.000 1.083 105 L CA 1.282 56.074 54.840 -0.080 0.000 0.752 105 L CB -0.517 41.267 42.059 -0.459 0.000 0.899 105 L HN 0.391 nan 8.230 nan 0.000 0.433 106 W N 1.155 122.465 121.300 0.015 0.000 2.358 106 W HA -0.141 4.519 4.660 0.000 0.000 0.303 106 W C 2.302 178.861 176.519 0.066 0.000 1.208 106 W CA 1.655 59.040 57.345 0.066 0.000 1.274 106 W CB -0.364 29.160 29.460 0.107 0.000 1.138 106 W HN 0.061 nan 8.180 nan 0.000 0.515 107 G N -0.002 109.018 108.800 0.367 0.000 2.408 107 G HA2 -0.317 3.643 3.960 0.001 0.000 0.217 107 G HA3 -0.317 3.643 3.960 0.001 0.000 0.217 107 G C 1.253 176.151 174.900 -0.002 0.000 1.150 107 G CA 1.217 46.432 45.100 0.191 0.000 0.776 107 G HN 0.461 nan 8.290 nan 0.000 0.542 108 N N 0.139 118.867 118.700 0.046 0.000 2.188 108 N HA -0.104 4.636 4.740 0.001 0.000 0.184 108 N C 2.470 177.962 175.510 -0.030 0.000 1.018 108 N CA 1.346 54.421 53.050 0.041 0.000 0.858 108 N CB -0.080 38.462 38.487 0.093 0.000 0.989 108 N HN 0.336 nan 8.380 nan 0.000 0.426 109 V N -0.315 119.548 119.914 -0.085 0.000 2.379 109 V HA -0.101 4.020 4.120 0.001 0.000 0.245 109 V C 2.196 178.123 176.094 -0.279 0.000 1.044 109 V CA 1.027 63.239 62.300 -0.146 0.000 1.036 109 V CB -0.934 30.814 31.823 -0.124 0.000 0.664 109 V HN 0.136 nan 8.190 nan 0.000 0.453 110 L N 0.536 121.462 121.223 -0.495 0.000 2.043 110 L HA -0.122 4.219 4.340 0.001 0.000 0.212 110 L C 2.485 179.178 176.870 -0.295 0.000 1.075 110 L CA 2.162 56.693 54.840 -0.514 0.000 0.752 110 L CB -0.719 40.815 42.059 -0.875 0.000 0.891 110 L HN 0.206 nan 8.230 nan 0.000 0.432 111 V N -1.468 118.334 119.914 -0.187 0.000 2.358 111 V HA -0.333 3.788 4.120 0.001 0.000 0.246 111 V C 2.608 178.584 176.094 -0.196 0.000 1.047 111 V CA 1.809 64.058 62.300 -0.085 0.000 1.035 111 V CB -0.679 31.207 31.823 0.105 0.000 0.658 111 V HN 0.634 nan 8.190 nan 0.000 0.452 112 C N -0.736 118.482 119.300 -0.137 0.000 2.425 112 C HA -0.107 4.354 4.460 0.001 0.000 0.277 112 C C 2.745 177.628 174.990 -0.178 0.000 1.280 112 C CA 0.788 59.724 59.018 -0.137 0.000 1.744 112 C CB -0.852 26.829 27.740 -0.098 0.000 1.989 112 C HN 0.440 nan 8.230 nan 0.000 0.491 113 V N 0.761 120.558 119.914 -0.196 0.000 2.358 113 V HA -0.180 3.940 4.120 0.001 0.000 0.246 113 V C 2.318 178.297 176.094 -0.192 0.000 1.047 113 V CA 1.712 63.916 62.300 -0.159 0.000 1.035 113 V CB -0.509 31.204 31.823 -0.183 0.000 0.658 113 V HN 0.556 nan 8.190 nan 0.000 0.452 114 L N -0.092 120.940 121.223 -0.318 0.000 2.141 114 L HA -0.131 4.209 4.340 0.001 0.000 0.209 114 L C 2.685 179.191 176.870 -0.607 0.000 1.094 114 L CA 1.394 56.007 54.840 -0.377 0.000 0.763 114 L CB -0.747 41.009 42.059 -0.505 0.000 0.908 114 L HN 0.368 nan 8.230 nan 0.000 0.437 115 A N -0.891 121.427 122.820 -0.837 0.000 1.873 115 A HA -0.268 4.052 4.320 0.001 0.000 0.215 115 A C 2.244 179.764 177.584 -0.106 0.000 1.186 115 A CA 1.585 53.309 52.037 -0.523 0.000 0.616 115 A CB -0.950 17.891 19.000 -0.265 0.000 0.823 115 A HN 0.503 nan 8.150 nan 0.000 0.442 116 H N -1.842 117.118 119.070 -0.184 0.000 2.319 116 H HA -0.227 4.330 4.556 0.001 0.000 0.299 116 H C 2.132 177.411 175.328 -0.082 0.000 1.092 116 H CA 1.935 57.916 56.048 -0.112 0.000 1.302 116 H CB -0.256 29.430 29.762 -0.126 0.000 1.373 116 H HN 0.790 nan 8.280 nan 0.000 0.497 117 H N -0.946 117.905 119.070 -0.365 0.000 2.333 117 H HA -0.109 4.448 4.556 0.001 0.000 0.302 117 H C 1.495 176.507 175.328 -0.527 0.000 1.075 117 H CA 1.359 57.072 56.048 -0.559 0.000 1.348 117 H CB 0.035 29.395 29.762 -0.671 0.000 1.393 117 H HN 0.313 nan 8.280 nan 0.000 0.509 118 F N 0.479 120.294 119.950 -0.226 0.000 2.754 118 F HA 0.136 4.664 4.527 0.000 0.000 0.297 118 F C 1.940 177.694 175.800 -0.077 0.000 1.122 118 F CA 0.261 58.138 58.000 -0.205 0.000 1.400 118 F CB 0.266 39.209 39.000 -0.094 0.000 1.117 118 F HN 0.422 nan 8.300 nan 0.000 0.587 119 G N 1.189 110.036 108.800 0.078 0.000 2.652 119 G HA2 -0.460 3.501 3.960 0.001 0.000 0.318 119 G HA3 -0.460 3.501 3.960 0.001 0.000 0.318 119 G C 1.107 176.094 174.900 0.145 0.000 1.295 119 G CA 0.794 45.946 45.100 0.086 0.000 0.999 119 G HN 0.298 nan 8.290 nan 0.000 0.548 120 K N 0.844 121.305 120.400 0.103 0.000 2.442 120 K HA -0.015 4.306 4.320 0.001 0.000 0.199 120 K C 2.391 179.053 176.600 0.102 0.000 1.044 120 K CA 1.527 57.869 56.287 0.093 0.000 0.941 120 K CB -0.101 32.434 32.500 0.058 0.000 0.759 120 K HN 0.591 nan 8.250 nan 0.000 0.472 121 E N -0.587 119.692 120.200 0.132 0.000 2.285 121 E HA -0.091 4.259 4.350 0.001 0.000 0.194 121 E C -0.148 176.524 176.600 0.120 0.000 0.997 121 E CA 0.146 56.606 56.400 0.100 0.000 0.845 121 E CB 0.132 29.890 29.700 0.097 0.000 0.782 121 E HN 0.134 nan 8.360 nan 0.000 0.491 122 F N 2.882 122.852 119.950 0.033 0.000 2.678 122 F HA 0.012 4.539 4.527 0.000 0.000 0.358 122 F C 0.481 176.297 175.800 0.026 0.000 1.256 122 F CA -0.248 57.764 58.000 0.021 0.000 1.278 122 F CB -0.569 38.470 39.000 0.067 0.000 1.681 122 F HN -0.214 nan 8.300 nan 0.000 0.661 123 T N 1.629 116.142 114.554 -0.069 0.000 2.856 123 T HA 0.131 4.481 4.350 0.001 0.000 0.306 123 T C -1.496 173.114 174.700 -0.150 0.000 1.062 123 T CA -1.420 60.639 62.100 -0.069 0.000 1.083 123 T CB 1.052 69.885 68.868 -0.058 0.000 0.984 123 T HN 0.154 nan 8.240 nan 0.000 0.542 124 P HA -0.077 nan 4.420 nan 0.000 0.216 124 P C -1.465 175.778 177.300 -0.095 0.000 1.154 124 P CA 1.418 64.478 63.100 -0.066 0.000 0.865 124 P CB -1.103 30.584 31.700 -0.022 0.000 0.789 125 P HA -0.042 nan 4.420 nan 0.000 0.222 125 P C 1.494 178.724 177.300 -0.117 0.000 1.153 125 P CA 0.806 63.858 63.100 -0.081 0.000 0.798 125 P CB -0.308 31.356 31.700 -0.060 0.000 0.796 126 V N 0.009 119.811 119.914 -0.188 0.000 2.453 126 V HA -0.222 3.898 4.120 0.001 0.000 0.247 126 V C 2.676 178.567 176.094 -0.338 0.000 1.048 126 V CA 1.699 63.858 62.300 -0.235 0.000 1.049 126 V CB -1.089 30.545 31.823 -0.315 0.000 0.672 126 V HN 0.186 nan 8.190 nan 0.000 0.457 127 Q N 0.072 119.547 119.800 -0.542 0.000 2.119 127 Q HA -0.183 4.157 4.340 0.001 0.000 0.201 127 Q C 2.276 178.247 176.000 -0.049 0.000 0.972 127 Q CA 1.750 57.304 55.803 -0.414 0.000 0.847 127 Q CB -0.226 28.365 28.738 -0.245 0.000 0.903 127 Q HN 0.611 nan 8.270 nan 0.000 0.433 128 A N 0.963 123.748 122.820 -0.058 0.000 1.883 128 A HA -0.180 4.140 4.320 0.001 0.000 0.217 128 A C 2.273 179.859 177.584 0.003 0.000 1.186 128 A CA 1.948 53.980 52.037 -0.009 0.000 0.624 128 A CB -0.994 17.992 19.000 -0.024 0.000 0.822 128 A HN 0.565 nan 8.150 nan 0.000 0.444 129 A N -2.160 120.645 122.820 -0.025 0.000 1.968 129 A HA 0.008 4.329 4.320 0.001 0.000 0.217 129 A C 2.062 179.609 177.584 -0.061 0.000 1.169 129 A CA 1.352 53.350 52.037 -0.065 0.000 0.638 129 A CB -0.667 18.265 19.000 -0.114 0.000 0.812 129 A HN 0.577 nan 8.150 nan 0.000 0.446 130 Y N 0.147 120.456 120.300 0.015 0.000 2.314 130 Y HA -0.154 4.396 4.550 0.001 0.000 0.293 130 Y C 2.768 178.748 175.900 0.134 0.000 1.129 130 Y CA 1.524 59.696 58.100 0.121 0.000 1.201 130 Y CB 0.046 38.653 38.460 0.244 0.000 0.999 130 Y HN 0.306 nan 8.280 nan 0.000 0.541 131 Q N 0.523 120.461 119.800 0.230 0.000 2.084 131 Q HA -0.203 4.138 4.340 0.001 0.000 0.202 131 Q C 2.016 178.090 176.000 0.123 0.000 0.978 131 Q CA 1.419 57.326 55.803 0.174 0.000 0.844 131 Q CB -0.263 28.550 28.738 0.126 0.000 0.898 131 Q HN 0.506 nan 8.270 nan 0.000 0.426 132 K N 0.021 120.463 120.400 0.070 0.000 2.026 132 K HA -0.082 4.238 4.320 0.001 0.000 0.208 132 K C 2.233 178.849 176.600 0.026 0.000 1.048 132 K CA 1.142 57.449 56.287 0.034 0.000 0.929 132 K CB -0.131 32.366 32.500 -0.006 0.000 0.713 132 K HN -0.012 nan 8.250 nan 0.000 0.439 133 V N 1.087 121.003 119.914 0.002 0.000 2.332 133 V HA -0.232 3.888 4.120 0.001 0.000 0.248 133 V C 2.252 178.394 176.094 0.079 0.000 1.055 133 V CA 1.527 63.812 62.300 -0.024 0.000 1.038 133 V CB -0.287 31.464 31.823 -0.120 0.000 0.651 133 V HN 0.128 nan 8.190 nan 0.000 0.450 134 V N -0.220 119.814 119.914 0.200 0.000 2.427 134 V HA -0.204 3.916 4.120 0.001 0.000 0.248 134 V C 2.597 178.803 176.094 0.187 0.000 1.051 134 V CA 1.927 64.407 62.300 0.299 0.000 1.048 134 V CB -0.562 31.457 31.823 0.326 0.000 0.666 134 V HN 0.565 nan 8.190 nan 0.000 0.456 135 A N -0.030 122.864 122.820 0.123 0.000 1.930 135 A HA -0.051 4.269 4.320 0.001 0.000 0.217 135 A C 2.387 179.988 177.584 0.030 0.000 1.175 135 A CA 1.750 53.835 52.037 0.079 0.000 0.627 135 A CB -1.172 17.869 19.000 0.068 0.000 0.815 135 A HN 0.535 nan 8.150 nan 0.000 0.443 136 G N -0.431 108.375 108.800 0.012 0.000 2.446 136 G HA2 -0.174 3.786 3.960 0.001 0.000 0.217 136 G HA3 -0.174 3.786 3.960 0.001 0.000 0.217 136 G C 1.519 176.361 174.900 -0.096 0.000 1.168 136 G CA 1.370 46.453 45.100 -0.029 0.000 0.771 136 G HN 0.322 nan 8.290 nan 0.000 0.551 137 V N 1.409 121.241 119.914 -0.136 0.000 2.358 137 V HA -0.067 4.053 4.120 0.001 0.000 0.246 137 V C 3.322 179.155 176.094 -0.435 0.000 1.047 137 V CA 1.876 63.943 62.300 -0.389 0.000 1.035 137 V CB -0.747 30.895 31.823 -0.301 0.000 0.658 137 V HN 0.484 nan 8.190 nan 0.000 0.452 138 A N 0.292 123.000 122.820 -0.186 0.000 1.940 138 A HA -0.258 4.063 4.320 0.001 0.000 0.219 138 A C 2.071 179.564 177.584 -0.151 0.000 1.176 138 A CA 2.225 54.179 52.037 -0.138 0.000 0.631 138 A CB -0.621 18.421 19.000 0.070 0.000 0.814 138 A HN 0.583 nan 8.150 nan 0.000 0.446 139 N N 0.024 118.670 118.700 -0.091 0.000 2.171 139 N HA -0.012 4.728 4.740 0.001 0.000 0.184 139 N C 1.903 177.391 175.510 -0.036 0.000 1.021 139 N CA 1.412 54.450 53.050 -0.019 0.000 0.854 139 N CB -0.546 37.947 38.487 0.010 0.000 0.994 139 N HN 0.431 nan 8.380 nan 0.000 0.426 140 A N 0.853 123.600 122.820 -0.122 0.000 1.933 140 A HA -0.047 4.273 4.320 0.001 0.000 0.218 140 A C 2.300 179.835 177.584 -0.082 0.000 1.175 140 A CA 0.925 52.916 52.037 -0.077 0.000 0.628 140 A CB -0.638 18.329 19.000 -0.055 0.000 0.814 140 A HN 0.237 nan 8.150 nan 0.000 0.444 141 L N -1.309 119.708 121.223 -0.343 0.000 2.240 141 L HA -0.037 4.303 4.340 0.001 0.000 0.211 141 L C 2.701 179.443 176.870 -0.213 0.000 1.106 141 L CA 0.772 55.315 54.840 -0.496 0.000 0.793 141 L CB -0.139 41.164 42.059 -1.260 0.000 0.927 141 L HN 0.421 nan 8.230 nan 0.000 0.446 142 A N -1.696 121.051 122.820 -0.121 0.000 2.178 142 A HA -0.147 4.173 4.320 0.001 0.000 0.211 142 A C 1.879 179.450 177.584 -0.021 0.000 1.157 142 A CA 0.471 52.467 52.037 -0.067 0.000 0.780 142 A CB -0.540 18.414 19.000 -0.077 0.000 0.828 142 A HN 0.467 nan 8.150 nan 0.000 0.476 143 H N 0.822 119.891 119.070 -0.002 0.000 2.289 143 H HA -0.063 4.493 4.556 0.000 0.000 0.296 143 H C 1.188 176.532 175.328 0.027 0.000 1.091 143 H CA 2.065 58.149 56.048 0.060 0.000 1.274 143 H CB 0.098 29.899 29.762 0.065 0.000 1.364 143 H HN 0.119 nan 8.280 nan 0.000 0.490 144 K N 0.287 120.602 120.400 -0.142 0.000 2.627 144 K HA -0.012 4.308 4.320 0.001 0.000 0.212 144 K C 0.305 176.793 176.600 -0.187 0.000 1.041 144 K CA 0.110 56.254 56.287 -0.238 0.000 1.205 144 K CB -0.293 32.108 32.500 -0.164 0.000 0.936 144 K HN 0.534 nan 8.250 nan 0.000 0.489 145 Y N -1.038 119.071 120.300 -0.318 0.000 2.509 145 Y HA 0.040 4.590 4.550 0.001 0.000 0.270 145 Y C 1.142 176.928 175.900 -0.191 0.000 1.103 145 Y CA -0.153 57.794 58.100 -0.255 0.000 1.278 145 Y CB 0.424 38.716 38.460 -0.281 0.000 1.087 145 Y HN 0.097 nan 8.280 nan 0.000 0.542 146 H N 0.000 119.140 119.070 0.116 0.000 2.539 146 H HA 0.000 4.556 4.556 0.000 0.000 0.296 146 H CA 0.000 56.088 56.048 0.066 0.000 1.023 146 H CB 0.000 29.802 29.762 0.066 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496