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 3mme_1_C DATA FIRST_RESID 1 DATA SEQUENCE QEQLVESGGG VVQPGGSLRL ScLASGFTFH KYGMHWVRQA PGKGLEWVAL DATA SEQUENCE IDDGMRKYHS DSMWGRVTIS RDNSKNTLYL QLKVEDTAMF FcAREAGGPM DATA SEQUENCE DVWGKGTTVT VSSASTKGPS VFPLAPSSKS XXGGTAALGc LVKDYFPEPV DATA SEQUENCE TVSWNSGALT SGVHTFPAVL QSSGLYSLSS VVTVPSSSLG TQTYIcNVNH DATA SEQUENCE KPSNTKVDKR VEPK 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.065 176.000 0.108 0.000 1.003 1 Q CA 0.000 55.844 55.803 0.068 0.000 1.022 1 Q CB 0.000 28.772 28.738 0.057 0.000 1.108 2 E N 2.012 122.292 120.200 0.133 0.000 2.383 2 E HA -0.014 4.335 4.350 -0.001 0.000 0.257 2 E C -0.545 176.156 176.600 0.168 0.000 1.079 2 E CA 0.470 57.001 56.400 0.218 0.000 0.934 2 E CB 0.525 30.264 29.700 0.065 0.000 0.978 2 E HN 0.192 nan 8.360 nan 0.000 0.462 3 Q N 3.615 123.552 119.800 0.227 0.000 2.416 3 Q HA 0.532 4.872 4.340 -0.001 0.000 0.281 3 Q C -1.739 174.361 176.000 0.166 0.000 1.067 3 Q CA -0.777 55.115 55.803 0.149 0.000 0.809 3 Q CB 1.490 30.283 28.738 0.092 0.000 1.418 3 Q HN 0.506 nan 8.270 nan 0.000 0.411 4 L N 2.941 124.236 121.223 0.121 0.000 2.438 4 L HA 0.606 4.946 4.340 -0.001 0.000 0.270 4 L C -0.970 175.946 176.870 0.077 0.000 0.972 4 L CA -1.086 53.808 54.840 0.090 0.000 0.831 4 L CB 2.124 44.229 42.059 0.076 0.000 1.273 4 L HN 0.504 nan 8.230 nan 0.000 0.405 5 V N -0.534 119.408 119.914 0.047 0.000 2.444 5 V HA 0.615 4.734 4.120 -0.001 0.000 0.294 5 V C -0.393 175.741 176.094 0.067 0.000 1.022 5 V CA -0.663 61.674 62.300 0.061 0.000 0.850 5 V CB 1.553 33.402 31.823 0.044 0.000 0.992 5 V HN 0.688 nan 8.190 nan 0.000 0.426 6 E N 3.286 123.552 120.200 0.111 0.000 2.318 6 E HA 0.800 5.149 4.350 -0.001 0.000 0.265 6 E C 0.082 176.759 176.600 0.129 0.000 1.069 6 E CA -0.045 56.457 56.400 0.170 0.000 0.893 6 E CB 1.584 31.437 29.700 0.255 0.000 1.076 6 E HN 1.189 nan 8.360 nan 0.000 0.414 7 S N -0.712 115.071 115.700 0.137 0.000 2.565 7 S HA 0.636 5.106 4.470 -0.001 0.000 0.274 7 S C 0.307 174.951 174.600 0.073 0.000 1.144 7 S CA -0.508 57.745 58.200 0.087 0.000 0.849 7 S CB 1.353 64.593 63.200 0.067 0.000 1.103 7 S HN 1.060 nan 8.310 nan 0.000 0.455 8 G N -0.104 108.722 108.800 0.044 0.000 2.154 8 G HA2 0.151 4.111 3.960 -0.001 0.000 0.186 8 G HA3 0.151 4.111 3.960 -0.001 0.000 0.186 8 G C 0.594 175.489 174.900 -0.009 0.000 1.000 8 G CA 0.072 45.183 45.100 0.017 0.000 0.664 8 G HN 1.541 nan 8.290 nan 0.000 0.513 9 G N -0.813 107.994 108.800 0.011 0.000 2.580 9 G HA2 0.890 4.849 3.960 -0.001 0.000 0.278 9 G HA3 0.890 4.849 3.960 -0.001 0.000 0.278 9 G C 0.641 175.553 174.900 0.021 0.000 1.212 9 G CA 0.780 45.887 45.100 0.012 0.000 0.939 9 G HN 1.811 nan 8.290 nan 0.000 0.513 10 G N -2.405 106.414 108.800 0.032 0.000 2.340 10 G HA2 0.334 4.293 3.960 -0.001 0.000 0.282 10 G HA3 0.334 4.293 3.960 -0.001 0.000 0.282 10 G C -1.208 173.724 174.900 0.052 0.000 1.312 10 G CA -0.212 44.912 45.100 0.039 0.000 0.942 10 G HN 1.172 nan 8.290 nan 0.000 0.495 11 V N 0.822 120.773 119.914 0.062 0.000 2.498 11 V HA 0.599 4.718 4.120 -0.001 0.000 0.279 11 V C 0.902 177.041 176.094 0.076 0.000 1.048 11 V CA 0.263 62.617 62.300 0.092 0.000 0.967 11 V CB 0.547 32.445 31.823 0.126 0.000 0.988 11 V HN 1.516 nan 8.190 nan 0.000 0.473 12 V N 2.319 122.276 119.914 0.072 0.000 3.160 12 V HA 0.662 4.782 4.120 -0.001 0.000 0.310 12 V C -0.905 175.215 176.094 0.043 0.000 1.181 12 V CA -1.049 61.277 62.300 0.044 0.000 1.047 12 V CB 2.250 34.081 31.823 0.013 0.000 1.068 12 V HN 0.653 nan 8.190 nan 0.000 0.441 13 Q N 0.876 120.688 119.800 0.021 0.000 2.230 13 Q HA 0.508 4.847 4.340 -0.001 0.000 0.253 13 Q C -2.689 173.309 176.000 -0.003 0.000 0.919 13 Q CA -1.973 53.834 55.803 0.008 0.000 0.908 13 Q CB 1.607 30.345 28.738 -0.000 0.000 1.245 13 Q HN 0.552 nan 8.270 nan 0.000 0.437 14 P HA -0.002 nan 4.420 nan 0.000 0.265 14 P C 0.729 178.019 177.300 -0.016 0.000 1.193 14 P CA 1.036 64.128 63.100 -0.013 0.000 0.765 14 P CB 0.415 32.102 31.700 -0.022 0.000 0.823 15 G N 1.857 110.648 108.800 -0.015 0.000 2.304 15 G HA2 -0.200 3.760 3.960 -0.001 0.000 0.252 15 G HA3 -0.200 3.760 3.960 -0.001 0.000 0.252 15 G C 0.692 175.580 174.900 -0.020 0.000 1.014 15 G CA -0.018 45.071 45.100 -0.018 0.000 0.619 15 G HN 0.901 nan 8.290 nan 0.000 0.525 16 G N -0.010 108.778 108.800 -0.019 0.000 2.606 16 G HA2 0.496 4.456 3.960 -0.001 0.000 0.252 16 G HA3 0.496 4.456 3.960 -0.001 0.000 0.252 16 G C 0.159 175.041 174.900 -0.030 0.000 1.206 16 G CA 0.917 46.004 45.100 -0.022 0.000 0.861 16 G HN 0.763 nan 8.290 nan 0.000 0.561 17 S N -1.023 114.656 115.700 -0.035 0.000 2.617 17 S HA 0.638 5.108 4.470 -0.001 0.000 0.283 17 S C -0.656 173.909 174.600 -0.059 0.000 1.189 17 S CA -0.410 57.761 58.200 -0.049 0.000 1.036 17 S CB 1.274 64.446 63.200 -0.047 0.000 1.014 17 S HN 0.530 nan 8.310 nan 0.000 0.522 18 L N 2.558 123.730 121.223 -0.084 0.000 2.415 18 L HA 0.709 5.049 4.340 -0.001 0.000 0.256 18 L C -0.994 175.798 176.870 -0.131 0.000 1.010 18 L CA -0.482 54.297 54.840 -0.103 0.000 0.826 18 L CB 2.033 44.017 42.059 -0.125 0.000 1.405 18 L HN 0.705 nan 8.230 nan 0.000 0.410 19 R N 3.601 124.028 120.500 -0.122 0.000 2.531 19 R HA 0.633 4.973 4.340 -0.001 0.000 0.293 19 R C -1.880 174.364 176.300 -0.092 0.000 1.124 19 R CA -0.529 55.503 56.100 -0.112 0.000 0.945 19 R CB 0.929 31.188 30.300 -0.067 0.000 1.195 19 R HN 0.740 nan 8.270 nan 0.000 0.433 20 L N 2.261 123.378 121.223 -0.178 0.000 2.431 20 L HA 0.614 4.954 4.340 -0.001 0.000 0.260 20 L C 0.007 176.939 176.870 0.104 0.000 1.098 20 L CA -0.814 53.942 54.840 -0.139 0.000 0.800 20 L CB 1.794 43.575 42.059 -0.464 0.000 1.210 20 L HN 0.788 nan 8.230 nan 0.000 0.465 21 S N -0.502 115.325 115.700 0.210 0.000 2.546 21 S HA 0.454 4.923 4.470 -0.001 0.000 0.272 21 S C -1.175 173.556 174.600 0.218 0.000 1.140 21 S CA -0.862 57.474 58.200 0.226 0.000 0.920 21 S CB 1.511 64.820 63.200 0.181 0.000 1.083 21 S HN 0.680 nan 8.310 nan 0.000 0.476 22 c N 4.284 122.937 118.600 0.089 0.000 2.369 22 c HA 0.772 5.342 4.570 -0.001 0.000 0.322 22 c C -0.450 173.552 174.090 -0.146 0.000 1.258 22 c CA -0.637 55.682 56.329 -0.016 0.000 1.487 22 c CB -0.100 42.302 42.510 -0.180 0.000 2.165 22 c HN 1.025 nan 8.230 nan 0.000 0.483 23 L N 6.400 127.555 121.223 -0.112 0.000 2.296 23 L HA 0.791 5.131 4.340 -0.001 0.000 0.286 23 L C 0.254 177.029 176.870 -0.158 0.000 1.023 23 L CA 0.103 54.837 54.840 -0.176 0.000 0.812 23 L CB 1.289 43.277 42.059 -0.118 0.000 1.223 23 L HN 0.885 nan 8.230 nan 0.000 0.421 24 A N 3.553 126.204 122.820 -0.282 0.000 2.294 24 A HA 0.904 5.223 4.320 -0.001 0.000 0.330 24 A C -0.610 176.799 177.584 -0.291 0.000 1.133 24 A CA 0.060 51.956 52.037 -0.237 0.000 0.836 24 A CB 1.269 20.093 19.000 -0.293 0.000 1.190 24 A HN 0.847 nan 8.150 nan 0.000 0.492 25 S N -1.213 114.331 115.700 -0.260 0.000 2.580 25 S HA 0.586 5.056 4.470 -0.001 0.000 0.281 25 S C 0.159 174.719 174.600 -0.066 0.000 1.129 25 S CA 0.214 58.297 58.200 -0.194 0.000 0.862 25 S CB 0.756 63.904 63.200 -0.087 0.000 1.090 25 S HN 2.693 nan 8.310 nan 0.000 0.451 26 G N 0.521 109.298 108.800 -0.040 0.000 2.176 26 G HA2 -0.000 3.960 3.960 -0.001 0.000 0.232 26 G HA3 -0.000 3.960 3.960 -0.001 0.000 0.232 26 G C -0.209 174.825 174.900 0.223 0.000 0.986 26 G CA 0.556 45.717 45.100 0.102 0.000 0.643 26 G HN 2.130 nan 8.290 nan 0.000 0.522 27 F N -1.655 118.319 119.950 0.040 0.000 2.713 27 F HA 0.702 5.229 4.527 -0.000 0.000 0.311 27 F C -0.126 175.740 175.800 0.111 0.000 1.141 27 F CA -0.849 57.190 58.000 0.066 0.000 0.939 27 F CB 0.477 39.490 39.000 0.021 0.000 1.325 27 F HN 0.046 nan 8.300 nan 0.000 0.453 28 T N 3.036 117.756 114.554 0.277 0.000 2.848 28 T HA 0.077 4.427 4.350 -0.001 0.000 0.283 28 T C 0.712 175.484 174.700 0.119 0.000 0.919 28 T CA -0.033 62.106 62.100 0.066 0.000 1.071 28 T CB -0.328 68.504 68.868 -0.060 0.000 0.912 28 T HN 0.594 nan 8.240 nan 0.000 0.570 29 F N 3.708 123.558 119.950 -0.168 0.000 2.065 29 F HA -0.235 4.292 4.527 -0.000 0.000 0.298 29 F C 2.220 178.076 175.800 0.094 0.000 1.112 29 F CA 1.888 59.861 58.000 -0.045 0.000 1.212 29 F CB -0.411 38.513 39.000 -0.128 0.000 0.975 29 F HN 0.835 nan 8.300 nan 0.000 0.476 30 H N -1.576 117.523 119.070 0.048 0.000 2.563 30 H HA 0.145 4.701 4.556 -0.001 0.000 0.272 30 H C 1.496 176.760 175.328 -0.106 0.000 1.005 30 H CA 0.805 56.806 56.048 -0.078 0.000 1.171 30 H CB -0.645 29.136 29.762 0.030 0.000 1.351 30 H HN 0.292 nan 8.280 nan 0.000 0.602 31 K N -0.271 119.934 120.400 -0.325 0.000 2.352 31 K HA 0.100 4.420 4.320 -0.001 0.000 0.194 31 K C -0.629 175.683 176.600 -0.480 0.000 1.038 31 K CA 0.074 56.126 56.287 -0.393 0.000 1.023 31 K CB 0.461 32.631 32.500 -0.550 0.000 0.840 31 K HN 0.261 nan 8.250 nan 0.000 0.519 32 Y N 0.057 120.270 120.300 -0.144 0.000 2.528 32 Y HA 0.447 4.997 4.550 -0.001 0.000 0.335 32 Y C 0.946 176.724 175.900 -0.203 0.000 1.093 32 Y CA -1.208 56.804 58.100 -0.147 0.000 1.134 32 Y CB 1.199 39.577 38.460 -0.137 0.000 1.253 32 Y HN -0.114 nan 8.280 nan 0.000 0.478 33 G N 1.462 110.259 108.800 -0.005 0.000 2.504 33 G HA2 0.566 4.525 3.960 -0.001 0.000 0.288 33 G HA3 0.566 4.525 3.960 -0.001 0.000 0.288 33 G C -0.854 173.943 174.900 -0.171 0.000 1.182 33 G CA -0.664 44.368 45.100 -0.112 0.000 0.894 33 G HN 0.316 nan 8.290 nan 0.000 0.521 34 M N 0.526 119.976 119.600 -0.251 0.000 2.446 34 M HA 0.383 4.862 4.480 -0.001 0.000 0.294 34 M C -0.878 175.198 176.300 -0.373 0.000 1.158 34 M CA -0.733 54.410 55.300 -0.261 0.000 0.899 34 M CB 2.129 34.631 32.600 -0.163 0.000 1.687 34 M HN 0.552 nan 8.290 nan 0.000 0.455 35 H N -0.232 118.726 119.070 -0.187 0.000 2.651 35 H HA 0.477 5.032 4.556 -0.001 0.000 0.353 35 H C -1.370 173.785 175.328 -0.288 0.000 1.178 35 H CA -0.182 55.793 56.048 -0.121 0.000 1.224 35 H CB 1.776 31.505 29.762 -0.057 0.000 1.702 35 H HN 0.666 nan 8.280 nan 0.000 0.550 36 W N 0.937 122.296 121.300 0.099 0.000 2.600 36 W HA 0.456 5.116 4.660 -0.001 0.000 0.325 36 W C -0.979 175.593 176.519 0.088 0.000 1.034 36 W CA -0.545 56.864 57.345 0.106 0.000 1.226 36 W CB 1.663 31.182 29.460 0.099 0.000 1.379 36 W HN 0.127 nan 8.180 nan 0.000 0.466 37 V N 4.617 124.792 119.914 0.433 0.000 2.525 37 V HA 0.493 4.613 4.120 -0.001 0.000 0.299 37 V C -0.075 176.250 176.094 0.384 0.000 1.034 37 V CA -1.177 61.336 62.300 0.356 0.000 0.863 37 V CB 1.345 33.374 31.823 0.344 0.000 0.999 37 V HN 0.591 nan 8.190 nan 0.000 0.423 38 R N 3.522 124.100 120.500 0.130 0.000 2.674 38 R HA 0.792 5.131 4.340 -0.001 0.000 0.266 38 R C -0.593 175.691 176.300 -0.026 0.000 1.016 38 R CA -0.747 55.214 56.100 -0.233 0.000 1.062 38 R CB 1.725 31.515 30.300 -0.849 0.000 1.142 38 R HN 0.661 nan 8.270 nan 0.000 0.517 39 Q N 1.921 121.671 119.800 -0.083 0.000 2.483 39 Q HA 0.362 4.701 4.340 -0.001 0.000 0.245 39 Q C -1.357 174.629 176.000 -0.024 0.000 0.902 39 Q CA -0.552 55.276 55.803 0.041 0.000 0.767 39 Q CB 1.903 30.777 28.738 0.227 0.000 1.341 39 Q HN 0.897 nan 8.270 nan 0.000 0.453 40 A N 4.587 127.389 122.820 -0.031 0.000 2.507 40 A HA 0.346 4.666 4.320 -0.001 0.000 0.235 40 A C -2.233 175.364 177.584 0.022 0.000 1.070 40 A CA -0.711 51.318 52.037 -0.013 0.000 0.768 40 A CB -0.308 18.693 19.000 0.002 0.000 1.011 40 A HN 0.573 nan 8.150 nan 0.000 0.502 41 P HA 0.177 nan 4.420 nan 0.000 0.260 41 P C 1.005 178.334 177.300 0.049 0.000 1.185 41 P CA 1.984 65.114 63.100 0.050 0.000 0.763 41 P CB 0.301 32.036 31.700 0.058 0.000 0.776 42 G N 1.697 110.530 108.800 0.055 0.000 2.175 42 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.265 42 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.265 42 G C 0.329 175.253 174.900 0.040 0.000 0.979 42 G CA 0.261 45.391 45.100 0.049 0.000 0.663 42 G HN 0.464 nan 8.290 nan 0.000 0.533 43 K N 0.159 120.583 120.400 0.040 0.000 2.393 43 K HA 0.731 5.050 4.320 -0.001 0.000 0.241 43 K C 1.068 177.692 176.600 0.039 0.000 1.055 43 K CA -0.044 56.264 56.287 0.035 0.000 0.951 43 K CB 0.302 32.821 32.500 0.032 0.000 1.285 43 K HN 0.317 nan 8.250 nan 0.000 0.500 44 G N -0.088 108.734 108.800 0.037 0.000 2.543 44 G HA2 0.446 4.405 3.960 -0.001 0.000 0.290 44 G HA3 0.446 4.405 3.960 -0.001 0.000 0.290 44 G C -0.434 174.500 174.900 0.057 0.000 1.310 44 G CA -0.761 44.361 45.100 0.036 0.000 1.025 44 G HN 0.287 nan 8.290 nan 0.000 0.502 45 L N 0.170 121.427 121.223 0.057 0.000 2.331 45 L HA 0.378 4.717 4.340 -0.001 0.000 0.278 45 L C 0.322 177.268 176.870 0.126 0.000 1.106 45 L CA -0.035 54.867 54.840 0.103 0.000 0.824 45 L CB 1.107 43.215 42.059 0.081 0.000 1.142 45 L HN 0.561 nan 8.230 nan 0.000 0.443 46 E N 2.896 123.191 120.200 0.157 0.000 2.246 46 E HA 0.133 4.482 4.350 -0.001 0.000 0.266 46 E C -1.495 175.249 176.600 0.240 0.000 0.880 46 E CA -0.831 55.670 56.400 0.168 0.000 0.762 46 E CB 1.403 31.166 29.700 0.104 0.000 1.180 46 E HN 0.466 nan 8.360 nan 0.000 0.416 47 W N 5.226 126.579 121.300 0.089 0.000 2.210 47 W HA 0.159 4.819 4.660 0.000 0.000 0.330 47 W C -0.259 176.347 176.519 0.143 0.000 1.334 47 W CA 0.093 57.504 57.345 0.111 0.000 1.227 47 W CB 1.000 30.504 29.460 0.074 0.000 1.178 47 W HN 0.414 nan 8.180 nan 0.000 0.560 48 V N 4.156 123.747 119.914 -0.538 0.000 2.840 48 V HA 0.537 4.656 4.120 -0.001 0.000 0.234 48 V C 0.587 176.157 176.094 -0.873 0.000 1.159 48 V CA 0.840 62.876 62.300 -0.440 0.000 1.194 48 V CB -0.339 31.479 31.823 -0.008 0.000 0.971 48 V HN 0.708 nan 8.190 nan 0.000 0.494 49 A N -0.143 122.110 122.820 -0.945 0.000 2.601 49 A HA 0.782 5.102 4.320 -0.001 0.000 0.291 49 A C -2.363 175.136 177.584 -0.142 0.000 1.075 49 A CA -0.319 51.343 52.037 -0.624 0.000 0.671 49 A CB 1.874 20.799 19.000 -0.124 0.000 1.277 49 A HN 0.337 nan 8.150 nan 0.000 0.417 50 L N 0.977 122.260 121.223 0.101 0.000 2.455 50 L HA 0.863 5.203 4.340 -0.001 0.000 0.264 50 L C -1.079 175.854 176.870 0.106 0.000 0.968 50 L CA -0.283 54.631 54.840 0.122 0.000 0.827 50 L CB 1.528 43.757 42.059 0.284 0.000 1.317 50 L HN 0.963 nan 8.230 nan 0.000 0.407 51 I N 1.658 122.233 120.570 0.008 0.000 3.730 51 I HA 0.433 4.602 4.170 -0.001 0.000 0.273 51 I C 0.224 176.349 176.117 0.013 0.000 1.166 51 I CA -0.434 60.892 61.300 0.042 0.000 1.156 51 I CB 1.878 39.906 38.000 0.046 0.000 1.385 51 I HN 0.879 nan 8.210 nan 0.000 0.486 52 D N -0.115 120.261 120.400 -0.040 0.000 2.162 52 D HA -0.151 4.489 4.640 -0.001 0.000 0.205 52 D C 0.919 177.196 176.300 -0.039 0.000 0.964 52 D CA 1.108 55.065 54.000 -0.072 0.000 0.847 52 D CB -0.506 40.250 40.800 -0.073 0.000 0.988 52 D HN 0.593 nan 8.370 nan 0.000 0.480 53 D N -1.227 119.171 120.400 -0.003 0.000 2.349 53 D HA 0.201 4.841 4.640 -0.001 0.000 0.214 53 D C 1.722 178.040 176.300 0.029 0.000 1.063 53 D CA 0.413 54.424 54.000 0.018 0.000 0.847 53 D CB -0.118 40.693 40.800 0.017 0.000 0.933 53 D HN 0.349 nan 8.370 nan 0.000 0.513 54 G N 0.611 109.427 108.800 0.026 0.000 2.189 54 G HA2 -0.411 3.548 3.960 -0.001 0.000 0.267 54 G HA3 -0.411 3.548 3.960 -0.001 0.000 0.267 54 G C 1.057 175.976 174.900 0.033 0.000 0.975 54 G CA 0.726 45.852 45.100 0.043 0.000 0.644 54 G HN 0.358 nan 8.290 nan 0.000 0.537 55 M N -0.721 118.891 119.600 0.020 0.000 2.200 55 M HA 0.067 4.547 4.480 -0.001 0.000 0.265 55 M C 1.501 177.791 176.300 -0.017 0.000 1.066 55 M CA 1.247 56.551 55.300 0.007 0.000 1.127 55 M CB 0.034 32.638 32.600 0.007 0.000 1.379 55 M HN 0.246 nan 8.290 nan 0.000 0.420 56 R N 0.926 121.414 120.500 -0.021 0.000 2.445 56 R HA 0.427 4.767 4.340 -0.001 0.000 0.308 56 R C -0.923 175.294 176.300 -0.139 0.000 0.961 56 R CA -0.358 55.682 56.100 -0.099 0.000 0.862 56 R CB 1.453 31.720 30.300 -0.056 0.000 1.144 56 R HN 0.050 nan 8.270 nan 0.000 0.447 57 K N 2.767 122.984 120.400 -0.305 0.000 2.378 57 K HA 0.379 4.699 4.320 -0.001 0.000 0.252 57 K C -1.330 174.950 176.600 -0.533 0.000 0.931 57 K CA -0.719 55.394 56.287 -0.290 0.000 0.794 57 K CB 2.088 34.459 32.500 -0.215 0.000 1.181 57 K HN 0.434 nan 8.250 nan 0.000 0.425 58 Y N 1.705 121.891 120.300 -0.190 0.000 2.331 58 Y HA 0.307 4.857 4.550 -0.001 0.000 0.334 58 Y C 0.250 176.062 175.900 -0.147 0.000 0.960 58 Y CA -1.016 57.058 58.100 -0.042 0.000 1.130 58 Y CB 1.312 39.890 38.460 0.197 0.000 1.164 58 Y HN 0.456 nan 8.280 nan 0.000 0.458 59 H N 0.508 119.722 119.070 0.240 0.000 2.567 59 H HA 0.306 4.862 4.556 -0.001 0.000 0.345 59 H C -0.511 174.889 175.328 0.121 0.000 1.169 59 H CA -0.844 55.233 56.048 0.048 0.000 1.227 59 H CB 2.335 32.102 29.762 0.010 0.000 1.607 59 H HN 0.526 nan 8.280 nan 0.000 0.534 60 S N 0.504 116.240 115.700 0.059 0.000 2.528 60 S HA -0.012 4.457 4.470 -0.001 0.000 0.277 60 S C 0.706 175.326 174.600 0.033 0.000 1.297 60 S CA -0.709 57.589 58.200 0.163 0.000 1.052 60 S CB 0.227 63.449 63.200 0.036 0.000 0.917 60 S HN 0.439 nan 8.310 nan 0.000 0.492 61 D N 2.835 123.245 120.400 0.016 0.000 2.265 61 D HA -0.089 4.550 4.640 -0.001 0.000 0.208 61 D C 1.763 177.727 176.300 -0.561 0.000 0.977 61 D CA 1.466 55.363 54.000 -0.172 0.000 0.871 61 D CB -0.184 40.548 40.800 -0.112 0.000 0.925 61 D HN 0.645 nan 8.370 nan 0.000 0.485 62 S N -0.861 114.544 115.700 -0.491 0.000 2.575 62 S HA 0.064 4.534 4.470 -0.001 0.000 0.215 62 S C 1.579 175.757 174.600 -0.703 0.000 0.966 62 S CA -0.142 57.592 58.200 -0.777 0.000 0.911 62 S CB 0.126 63.142 63.200 -0.308 0.000 0.780 62 S HN -0.012 nan 8.310 nan 0.000 0.514 63 M N -0.186 119.169 119.600 -0.407 0.000 2.556 63 M HA 0.251 4.731 4.480 -0.001 0.000 0.245 63 M C -0.097 176.195 176.300 -0.013 0.000 1.128 63 M CA -0.064 55.148 55.300 -0.147 0.000 1.069 63 M CB -1.578 30.982 32.600 -0.068 0.000 1.469 63 M HN 0.598 nan 8.290 nan 0.000 0.494 64 W N 0.814 122.123 121.300 0.015 0.000 4.233 64 W HA -0.241 4.419 4.660 -0.001 0.000 0.328 64 W C 1.254 177.753 176.519 -0.033 0.000 1.212 64 W CA 0.273 57.618 57.345 0.000 0.000 0.752 64 W CB -2.513 26.948 29.460 0.002 0.000 2.277 64 W HN 0.573 nan 8.180 nan 0.000 1.465 65 G N -0.912 107.919 108.800 0.051 0.000 2.153 65 G HA2 -0.402 3.557 3.960 -0.001 0.000 0.252 65 G HA3 -0.402 3.557 3.960 -0.001 0.000 0.252 65 G C 1.063 175.926 174.900 -0.062 0.000 0.994 65 G CA 0.386 45.447 45.100 -0.064 0.000 0.698 65 G HN 0.474 nan 8.290 nan 0.000 0.521 66 R N -0.606 119.892 120.500 -0.005 0.000 2.193 66 R HA 0.233 4.572 4.340 -0.001 0.000 0.213 66 R C 1.542 177.805 176.300 -0.062 0.000 1.055 66 R CA 1.227 57.322 56.100 -0.009 0.000 0.995 66 R CB 0.100 30.426 30.300 0.044 0.000 0.893 66 R HN 0.767 nan 8.270 nan 0.000 0.459 67 V N -1.885 117.970 119.914 -0.099 0.000 2.850 67 V HA 0.588 4.708 4.120 -0.001 0.000 0.315 67 V C -0.342 175.668 176.094 -0.139 0.000 1.064 67 V CA -0.585 61.653 62.300 -0.103 0.000 0.979 67 V CB 2.135 33.919 31.823 -0.066 0.000 1.039 67 V HN -0.125 nan 8.190 nan 0.000 0.452 68 T N 4.765 119.296 114.554 -0.038 0.000 3.109 68 T HA 0.475 4.824 4.350 -0.001 0.000 0.311 68 T C -0.647 174.141 174.700 0.146 0.000 1.011 68 T CA -0.110 62.043 62.100 0.088 0.000 1.026 68 T CB 1.350 70.233 68.868 0.024 0.000 1.047 68 T HN 0.932 nan 8.240 nan 0.000 0.448 69 I N 3.732 124.458 120.570 0.259 0.000 2.396 69 I HA 0.677 4.846 4.170 -0.001 0.000 0.292 69 I C 0.028 176.272 176.117 0.211 0.000 0.999 69 I CA 0.125 61.562 61.300 0.228 0.000 1.310 69 I CB 0.667 38.807 38.000 0.233 0.000 1.404 69 I HN 0.824 nan 8.210 nan 0.000 0.496 70 S N 7.153 123.015 115.700 0.269 0.000 2.671 70 S HA 0.810 5.280 4.470 -0.001 0.000 0.277 70 S C -0.960 173.869 174.600 0.381 0.000 1.165 70 S CA -1.010 57.349 58.200 0.265 0.000 0.822 70 S CB 2.224 65.548 63.200 0.206 0.000 1.150 70 S HN 0.893 nan 8.310 nan 0.000 0.479 71 R N -0.199 120.519 120.500 0.364 0.000 2.663 71 R HA 0.628 4.968 4.340 -0.001 0.000 0.267 71 R C -2.461 174.065 176.300 0.377 0.000 1.038 71 R CA -0.689 55.649 56.100 0.397 0.000 0.886 71 R CB 1.197 31.691 30.300 0.323 0.000 1.249 71 R HN 0.546 nan 8.270 nan 0.000 0.463 72 D N 0.997 121.628 120.400 0.385 0.000 2.446 72 D HA 0.254 4.894 4.640 -0.001 0.000 0.251 72 D C -0.160 176.288 176.300 0.246 0.000 1.137 72 D CA -0.528 53.649 54.000 0.294 0.000 0.890 72 D CB 1.210 42.206 40.800 0.328 0.000 1.071 72 D HN 0.514 nan 8.370 nan 0.000 0.528 73 N N 0.626 119.498 118.700 0.286 0.000 2.223 73 N HA -0.159 4.581 4.740 -0.001 0.000 0.185 73 N C 1.671 177.306 175.510 0.208 0.000 1.016 73 N CA 1.005 54.273 53.050 0.365 0.000 0.863 73 N CB 0.068 38.718 38.487 0.271 0.000 0.983 73 N HN 0.443 nan 8.380 nan 0.000 0.429 74 S N -0.462 115.305 115.700 0.113 0.000 2.481 74 S HA 0.057 4.526 4.470 -0.001 0.000 0.231 74 S C 1.367 175.979 174.600 0.019 0.000 0.996 74 S CA 0.673 58.906 58.200 0.055 0.000 0.942 74 S CB 0.043 63.267 63.200 0.039 0.000 0.768 74 S HN 0.221 nan 8.310 nan 0.000 0.520 75 K N 0.507 120.907 120.400 0.000 0.000 2.358 75 K HA 0.246 4.565 4.320 -0.001 0.000 0.200 75 K C -0.491 175.962 176.600 -0.244 0.000 1.030 75 K CA -0.121 56.126 56.287 -0.068 0.000 1.097 75 K CB 0.097 32.599 32.500 0.002 0.000 0.862 75 K HN 0.179 nan 8.250 nan 0.000 0.534 76 N N 1.710 120.182 118.700 -0.381 0.000 2.707 76 N HA -0.144 4.595 4.740 -0.001 0.000 0.253 76 N C -1.400 173.374 175.510 -1.228 0.000 0.998 76 N CA 1.232 53.639 53.050 -1.071 0.000 0.751 76 N CB -1.164 36.929 38.487 -0.656 0.000 0.920 76 N HN 0.079 nan 8.380 nan 0.000 0.539 77 T N 0.207 114.244 114.554 -0.863 0.000 2.879 77 T HA 0.518 4.868 4.350 -0.001 0.000 0.290 77 T C -0.283 174.120 174.700 -0.495 0.000 0.993 77 T CA -0.634 61.095 62.100 -0.618 0.000 0.975 77 T CB 2.004 70.580 68.868 -0.486 0.000 0.981 77 T HN 0.171 nan 8.240 nan 0.000 0.439 78 L N 3.857 124.881 121.223 -0.333 0.000 2.343 78 L HA 0.703 5.042 4.340 -0.001 0.000 0.275 78 L C -1.574 175.185 176.870 -0.184 0.000 1.056 78 L CA -0.299 54.487 54.840 -0.090 0.000 0.804 78 L CB 0.483 42.560 42.059 0.030 0.000 1.203 78 L HN 0.598 nan 8.230 nan 0.000 0.440 79 Y N 4.192 124.733 120.300 0.401 0.000 2.536 79 Y HA 0.718 5.268 4.550 -0.001 0.000 0.347 79 Y C -0.871 175.208 175.900 0.298 0.000 1.000 79 Y CA -0.915 57.382 58.100 0.329 0.000 1.051 79 Y CB 1.888 40.437 38.460 0.149 0.000 1.259 79 Y HN 0.501 nan 8.280 nan 0.000 0.468 80 L N 2.181 123.439 121.223 0.058 0.000 2.436 80 L HA 0.564 4.903 4.340 -0.001 0.000 0.268 80 L C -1.300 175.411 176.870 -0.265 0.000 0.974 80 L CA -0.485 54.145 54.840 -0.350 0.000 0.826 80 L CB 2.214 43.512 42.059 -1.268 0.000 1.291 80 L HN 0.767 nan 8.230 nan 0.000 0.406 81 Q N 4.308 123.999 119.800 -0.182 0.000 2.337 81 Q HA 0.871 5.210 4.340 -0.001 0.000 0.270 81 Q C -2.053 173.854 176.000 -0.156 0.000 1.043 81 Q CA -0.574 55.139 55.803 -0.151 0.000 0.794 81 Q CB 1.794 30.480 28.738 -0.086 0.000 1.281 81 Q HN 0.778 nan 8.270 nan 0.000 0.446 82 L N 2.172 123.389 121.223 -0.011 0.000 2.653 82 L HA 0.555 4.894 4.340 -0.001 0.000 0.257 82 L C -1.382 175.493 176.870 0.008 0.000 0.969 82 L CA -0.822 54.018 54.840 -0.000 0.000 0.869 82 L CB 2.597 44.652 42.059 -0.007 0.000 1.439 82 L HN 0.571 nan 8.230 nan 0.000 0.414 83 K N 0.307 120.721 120.400 0.023 0.000 2.395 83 K HA 0.486 4.806 4.320 -0.001 0.000 0.247 83 K C 0.376 176.991 176.600 0.025 0.000 0.973 83 K CA -0.938 55.361 56.287 0.020 0.000 0.828 83 K CB 2.710 35.227 32.500 0.028 0.000 1.272 83 K HN 0.231 nan 8.250 nan 0.000 0.439 84 V N 1.443 121.363 119.914 0.010 0.000 2.469 84 V HA -0.227 3.893 4.120 -0.001 0.000 0.251 84 V C 1.104 177.210 176.094 0.020 0.000 1.064 84 V CA 1.847 64.150 62.300 0.006 0.000 1.066 84 V CB -0.619 31.192 31.823 -0.021 0.000 0.667 84 V HN 0.719 nan 8.190 nan 0.000 0.461 85 E N -0.146 120.071 120.200 0.028 0.000 2.516 85 E HA -0.098 4.251 4.350 -0.001 0.000 0.199 85 E C 1.379 178.015 176.600 0.061 0.000 1.069 85 E CA 0.491 56.914 56.400 0.040 0.000 0.876 85 E CB -0.239 29.488 29.700 0.045 0.000 0.843 85 E HN 0.573 nan 8.360 nan 0.000 0.530 86 D N 0.091 120.537 120.400 0.077 0.000 2.350 86 D HA -0.005 4.634 4.640 -0.001 0.000 0.213 86 D C -0.025 176.365 176.300 0.150 0.000 1.031 86 D CA 0.336 54.409 54.000 0.122 0.000 0.861 86 D CB 0.173 41.048 40.800 0.127 0.000 0.926 86 D HN 0.040 nan 8.370 nan 0.000 0.520 87 T N 1.616 116.231 114.554 0.101 0.000 2.871 87 T HA 0.357 4.706 4.350 -0.001 0.000 0.296 87 T C 0.259 175.000 174.700 0.068 0.000 0.998 87 T CA 0.212 62.374 62.100 0.102 0.000 1.162 87 T CB 0.741 69.649 68.868 0.066 0.000 0.947 87 T HN 0.165 nan 8.240 nan 0.000 0.536 88 A N 4.149 127.012 122.820 0.072 0.000 2.483 88 A HA 0.641 4.960 4.320 -0.001 0.000 0.294 88 A C -1.344 176.190 177.584 -0.083 0.000 1.077 88 A CA -0.928 51.064 52.037 -0.075 0.000 0.633 88 A CB 0.965 19.795 19.000 -0.283 0.000 1.318 88 A HN 0.566 nan 8.150 nan 0.000 0.455 89 M N 0.744 120.235 119.600 -0.181 0.000 2.209 89 M HA 0.465 4.944 4.480 -0.001 0.000 0.355 89 M C -1.589 174.473 176.300 -0.396 0.000 1.171 89 M CA 0.242 55.411 55.300 -0.218 0.000 1.069 89 M CB 0.067 32.523 32.600 -0.239 0.000 1.622 89 M HN 0.526 nan 8.290 nan 0.000 0.459 90 F N 3.326 123.163 119.950 -0.189 0.000 2.375 90 F HA 0.449 4.976 4.527 -0.001 0.000 0.361 90 F C -0.445 175.387 175.800 0.053 0.000 1.117 90 F CA -0.324 57.685 58.000 0.014 0.000 1.037 90 F CB 0.747 39.779 39.000 0.054 0.000 1.192 90 F HN 0.354 nan 8.300 nan 0.000 0.452 91 F N 2.216 122.449 119.950 0.472 0.000 2.379 91 F HA 0.417 4.944 4.527 -0.001 0.000 0.332 91 F C 0.380 176.287 175.800 0.179 0.000 1.096 91 F CA -0.877 57.337 58.000 0.356 0.000 1.105 91 F CB 0.994 40.236 39.000 0.403 0.000 1.189 91 F HN 0.312 nan 8.300 nan 0.000 0.515 92 c N 3.459 122.124 118.600 0.108 0.000 2.281 92 c HA 0.901 5.471 4.570 -0.001 0.000 0.325 92 c C -0.338 173.577 174.090 -0.292 0.000 1.282 92 c CA -0.340 55.759 56.329 -0.382 0.000 1.640 92 c CB -1.160 41.072 42.510 -0.463 0.000 2.288 92 c HN 0.872 nan 8.230 nan 0.000 0.507 93 A N 6.457 129.020 122.820 -0.427 0.000 2.374 93 A HA 0.748 5.067 4.320 -0.001 0.000 0.305 93 A C -0.565 176.820 177.584 -0.331 0.000 1.053 93 A CA -0.615 51.061 52.037 -0.603 0.000 0.726 93 A CB 0.870 19.161 19.000 -1.183 0.000 1.229 93 A HN 0.967 nan 8.150 nan 0.000 0.431 94 R N 0.983 121.280 120.500 -0.338 0.000 2.490 94 R HA 0.358 4.698 4.340 -0.001 0.000 0.278 94 R C -0.530 175.686 176.300 -0.141 0.000 1.069 94 R CA -0.236 55.710 56.100 -0.257 0.000 1.080 94 R CB 0.709 30.721 30.300 -0.480 0.000 1.030 94 R HN 0.723 nan 8.270 nan 0.000 0.491 95 E N 2.896 123.069 120.200 -0.044 0.000 2.046 95 E HA 0.254 4.604 4.350 -0.001 0.000 0.279 95 E C -0.952 175.671 176.600 0.038 0.000 0.989 95 E CA -0.338 56.100 56.400 0.063 0.000 0.798 95 E CB 1.069 30.813 29.700 0.074 0.000 1.086 95 E HN 0.660 nan 8.360 nan 0.000 0.399 96 A N 3.550 126.360 122.820 -0.016 0.000 2.587 96 A HA 0.479 4.798 4.320 -0.001 0.000 0.233 96 A C 0.698 178.360 177.584 0.130 0.000 1.049 96 A CA 0.868 52.912 52.037 0.011 0.000 0.754 96 A CB 0.017 19.004 19.000 -0.021 0.000 0.977 96 A HN 0.773 nan 8.150 nan 0.000 0.509 97 G N -0.673 108.272 108.800 0.242 0.000 2.548 97 G HA2 0.824 4.783 3.960 -0.001 0.000 0.301 97 G HA3 0.824 4.783 3.960 -0.001 0.000 0.301 97 G C -0.434 174.505 174.900 0.065 0.000 1.349 97 G CA 0.192 45.363 45.100 0.119 0.000 0.792 97 G HN 2.153 nan 8.290 nan 0.000 0.481 98 G N -1.744 107.032 108.800 -0.041 0.000 2.328 98 G HA2 0.512 4.472 3.960 -0.001 0.000 0.295 98 G HA3 0.512 4.472 3.960 -0.001 0.000 0.295 98 G C -2.886 171.979 174.900 -0.058 0.000 1.413 98 G CA -0.288 44.780 45.100 -0.054 0.000 0.817 98 G HN 0.456 nan 8.290 nan 0.000 0.546 99 P HA 0.022 nan 4.420 nan 0.000 0.280 99 P C 0.375 177.658 177.300 -0.029 0.000 1.359 99 P CA 0.703 63.779 63.100 -0.040 0.000 0.744 99 P CB -0.374 31.309 31.700 -0.028 0.000 1.236 100 M N 0.523 120.087 119.600 -0.060 0.000 2.201 100 M HA 0.091 4.570 4.480 -0.001 0.000 0.345 100 M C 0.888 177.200 176.300 0.020 0.000 1.352 100 M CA -0.172 55.044 55.300 -0.139 0.000 1.218 100 M CB 0.702 33.051 32.600 -0.419 0.000 1.512 100 M HN -0.151 nan 8.290 nan 0.000 0.447 101 D N 1.311 121.669 120.400 -0.069 0.000 2.305 101 D HA 0.036 4.675 4.640 -0.001 0.000 0.206 101 D C 0.126 176.427 176.300 0.003 0.000 0.974 101 D CA 0.468 54.459 54.000 -0.015 0.000 0.871 101 D CB 0.303 41.045 40.800 -0.096 0.000 0.947 101 D HN 0.309 nan 8.370 nan 0.000 0.516 102 V N 0.786 120.618 119.914 -0.135 0.000 2.483 102 V HA 0.401 4.520 4.120 -0.001 0.000 0.297 102 V C -1.270 174.747 176.094 -0.128 0.000 1.027 102 V CA -0.908 61.336 62.300 -0.094 0.000 0.855 102 V CB 1.480 33.142 31.823 -0.268 0.000 0.995 102 V HN 0.045 nan 8.190 nan 0.000 0.424 103 W N 2.282 123.545 121.300 -0.061 0.000 2.706 103 W HA 0.794 5.453 4.660 -0.001 0.000 0.346 103 W C 0.566 177.114 176.519 0.048 0.000 1.071 103 W CA -0.409 56.926 57.345 -0.017 0.000 1.206 103 W CB 1.952 31.369 29.460 -0.072 0.000 1.413 103 W HN 0.735 nan 8.180 nan 0.000 0.542 104 G N 0.711 109.714 108.800 0.338 0.000 2.705 104 G HA2 0.598 4.558 3.960 -0.001 0.000 0.299 104 G HA3 0.598 4.558 3.960 -0.001 0.000 0.299 104 G C -1.111 174.041 174.900 0.419 0.000 1.315 104 G CA -1.155 44.117 45.100 0.287 0.000 1.045 104 G HN 0.375 nan 8.290 nan 0.000 0.517 105 K N 0.634 121.214 120.400 0.299 0.000 2.266 105 K HA 0.438 4.758 4.320 -0.001 0.000 0.274 105 K C 0.521 177.224 176.600 0.172 0.000 1.090 105 K CA -0.408 56.060 56.287 0.301 0.000 0.925 105 K CB 0.887 33.498 32.500 0.187 0.000 1.225 105 K HN 0.556 nan 8.250 nan 0.000 0.458 106 G N 2.515 111.304 108.800 -0.019 0.000 2.163 106 G HA2 -0.148 3.811 3.960 -0.001 0.000 0.239 106 G HA3 -0.148 3.811 3.960 -0.001 0.000 0.239 106 G C -0.036 174.779 174.900 -0.141 0.000 1.148 106 G CA 0.003 44.817 45.100 -0.477 0.000 0.880 106 G HN 0.670 nan 8.290 nan 0.000 0.466 107 T N 0.653 115.209 114.554 0.003 0.000 2.913 107 T HA 0.422 4.772 4.350 -0.001 0.000 0.297 107 T C 0.768 175.499 174.700 0.051 0.000 1.029 107 T CA 0.202 62.334 62.100 0.053 0.000 1.104 107 T CB 0.762 69.690 68.868 0.100 0.000 0.964 107 T HN 0.639 nan 8.240 nan 0.000 0.532 108 T N 3.613 118.199 114.554 0.053 0.000 2.799 108 T HA 0.546 4.896 4.350 -0.001 0.000 0.286 108 T C -0.883 173.876 174.700 0.098 0.000 0.973 108 T CA -0.648 61.493 62.100 0.069 0.000 1.035 108 T CB 0.270 69.169 68.868 0.052 0.000 0.932 108 T HN 0.417 nan 8.240 nan 0.000 0.469 109 V N 6.107 126.110 119.914 0.149 0.000 2.376 109 V HA 0.445 4.565 4.120 -0.001 0.000 0.287 109 V C 0.142 176.316 176.094 0.133 0.000 1.015 109 V CA -0.741 61.643 62.300 0.139 0.000 0.834 109 V CB 1.743 33.676 31.823 0.184 0.000 1.001 109 V HN 1.047 nan 8.190 nan 0.000 0.428 110 T N 4.295 118.914 114.554 0.109 0.000 2.797 110 T HA 0.622 4.972 4.350 -0.001 0.000 0.279 110 T C -0.625 174.143 174.700 0.114 0.000 0.991 110 T CA -0.474 61.699 62.100 0.121 0.000 0.979 110 T CB 2.010 70.966 68.868 0.147 0.000 0.943 110 T HN 0.458 nan 8.240 nan 0.000 0.444 111 V N 2.396 122.370 119.914 0.101 0.000 2.588 111 V HA 0.905 5.024 4.120 -0.001 0.000 0.304 111 V C -0.809 175.327 176.094 0.071 0.000 1.042 111 V CA -0.078 62.270 62.300 0.080 0.000 0.877 111 V CB 1.774 33.627 31.823 0.051 0.000 0.996 111 V HN 1.003 nan 8.190 nan 0.000 0.425 112 S N 4.066 119.807 115.700 0.069 0.000 2.586 112 S HA 0.683 5.152 4.470 -0.001 0.000 0.277 112 S C -1.087 173.453 174.600 -0.099 0.000 1.131 112 S CA 0.036 58.237 58.200 0.003 0.000 0.848 112 S CB 1.824 65.086 63.200 0.103 0.000 1.091 112 S HN 1.874 nan 8.310 nan 0.000 0.453 113 S N 1.739 117.321 115.700 -0.197 0.000 2.536 113 S HA 0.903 5.373 4.470 -0.001 0.000 0.287 113 S C 0.346 174.735 174.600 -0.352 0.000 1.101 113 S CA -0.109 57.948 58.200 -0.239 0.000 0.950 113 S CB 1.582 64.702 63.200 -0.133 0.000 1.056 113 S HN 1.430 nan 8.310 nan 0.000 0.481 114 A N 2.330 124.914 122.820 -0.393 0.000 1.971 114 A HA 0.731 5.050 4.320 -0.001 0.000 0.200 114 A C 0.949 178.327 177.584 -0.344 0.000 1.658 114 A CA 0.739 52.603 52.037 -0.288 0.000 0.962 114 A CB -0.497 18.414 19.000 -0.147 0.000 1.053 114 A HN 1.635 nan 8.150 nan 0.000 0.533 115 S N -1.518 113.996 115.700 -0.309 0.000 2.903 115 S HA 0.507 4.976 4.470 -0.001 0.000 0.314 115 S C -0.181 174.488 174.600 0.116 0.000 1.177 115 S CA 0.218 58.382 58.200 -0.060 0.000 0.859 115 S CB 0.137 63.363 63.200 0.043 0.000 1.265 115 S HN 0.466 nan 8.310 nan 0.000 0.584 116 T N 1.506 116.243 114.554 0.305 0.000 2.902 116 T HA 0.307 4.657 4.350 -0.001 0.000 0.317 116 T C -0.218 174.642 174.700 0.267 0.000 1.064 116 T CA 0.506 62.822 62.100 0.359 0.000 1.130 116 T CB -0.425 68.582 68.868 0.232 0.000 1.073 116 T HN 0.810 nan 8.240 nan 0.000 0.524 117 K N 0.788 121.379 120.400 0.318 0.000 2.587 117 K HA 0.476 4.796 4.320 -0.001 0.000 0.256 117 K C -0.247 176.431 176.600 0.131 0.000 0.974 117 K CA -0.214 56.187 56.287 0.191 0.000 0.855 117 K CB 1.270 33.859 32.500 0.149 0.000 1.292 117 K HN 0.781 nan 8.250 nan 0.000 0.444 118 G N 4.173 113.031 108.800 0.098 0.000 2.406 118 G HA2 0.390 4.350 3.960 -0.001 0.000 0.251 118 G HA3 0.390 4.350 3.960 -0.001 0.000 0.251 118 G C -2.381 172.507 174.900 -0.021 0.000 1.271 118 G CA -1.135 43.988 45.100 0.038 0.000 0.859 118 G HN 0.432 nan 8.290 nan 0.000 0.540 119 P HA 0.202 nan 4.420 nan 0.000 0.271 119 P C -0.175 177.081 177.300 -0.074 0.000 1.218 119 P CA -0.230 62.848 63.100 -0.037 0.000 0.780 119 P CB 1.069 32.682 31.700 -0.145 0.000 0.901 120 S N 0.676 116.331 115.700 -0.076 0.000 2.554 120 S HA 0.417 4.886 4.470 -0.001 0.000 0.278 120 S C -0.246 174.092 174.600 -0.436 0.000 1.242 120 S CA -0.546 57.479 58.200 -0.292 0.000 1.051 120 S CB 0.591 63.632 63.200 -0.266 0.000 0.986 120 S HN 0.147 nan 8.310 nan 0.000 0.502 121 V N 4.218 123.766 119.914 -0.610 0.000 2.349 121 V HA 0.447 4.566 4.120 -0.001 0.000 0.284 121 V C -1.211 174.581 176.094 -0.505 0.000 1.014 121 V CA -0.562 61.485 62.300 -0.420 0.000 0.826 121 V CB 0.194 31.878 31.823 -0.233 0.000 1.009 121 V HN 0.740 nan 8.190 nan 0.000 0.431 122 F N 5.489 125.455 119.950 0.026 0.000 2.443 122 F HA 0.626 5.153 4.527 -0.001 0.000 0.335 122 F C -2.242 173.585 175.800 0.046 0.000 1.104 122 F CA -3.052 54.968 58.000 0.033 0.000 1.013 122 F CB 1.449 40.470 39.000 0.036 0.000 1.136 122 F HN 0.272 nan 8.300 nan 0.000 0.470 123 P HA 0.203 nan 4.420 nan 0.000 0.276 123 P C -0.598 176.800 177.300 0.163 0.000 1.243 123 P CA -0.103 63.095 63.100 0.164 0.000 0.768 123 P CB 0.584 32.364 31.700 0.134 0.000 0.856 124 L N 2.589 123.910 121.223 0.163 0.000 2.449 124 L HA 0.389 4.729 4.340 -0.001 0.000 0.255 124 L C 0.920 177.852 176.870 0.103 0.000 1.167 124 L CA -0.735 54.183 54.840 0.129 0.000 1.090 124 L CB -0.228 41.915 42.059 0.139 0.000 1.385 124 L HN 0.374 nan 8.230 nan 0.000 0.411 125 A N 3.432 126.304 122.820 0.086 0.000 2.520 125 A HA 0.375 4.695 4.320 -0.001 0.000 0.235 125 A C -2.075 175.533 177.584 0.040 0.000 1.065 125 A CA -0.807 51.271 52.037 0.068 0.000 0.764 125 A CB -0.424 18.614 19.000 0.063 0.000 1.002 125 A HN 0.362 nan 8.150 nan 0.000 0.502 126 P HA 0.135 nan 4.420 nan 0.000 0.264 126 P C 0.118 177.422 177.300 0.007 0.000 1.193 126 P CA 0.092 63.191 63.100 -0.001 0.000 0.763 126 P CB 0.536 32.229 31.700 -0.011 0.000 0.810 127 S N 1.479 117.179 115.700 0.000 0.000 2.568 127 S HA 0.033 4.502 4.470 -0.001 0.000 0.282 127 S C 1.055 175.657 174.600 0.003 0.000 1.338 127 S CA -0.189 58.012 58.200 0.002 0.000 1.045 127 S CB 0.229 63.427 63.200 -0.003 0.000 0.873 127 S HN 0.324 nan 8.310 nan 0.000 0.516 128 S N 1.564 117.267 115.700 0.005 0.000 2.555 128 S HA -0.015 4.455 4.470 -0.001 0.000 0.230 128 S C 1.641 176.243 174.600 0.003 0.000 0.978 128 S CA 0.624 58.828 58.200 0.006 0.000 0.934 128 S CB -0.310 62.895 63.200 0.007 0.000 0.766 128 S HN 0.845 nan 8.310 nan 0.000 0.533 129 K N 1.960 122.360 120.400 0.000 0.000 2.057 129 K HA -0.063 4.257 4.320 -0.001 0.000 0.206 129 K C 1.047 177.645 176.600 -0.002 0.000 1.050 129 K CA 1.180 57.466 56.287 -0.002 0.000 0.935 129 K CB 0.008 32.506 32.500 -0.004 0.000 0.715 129 K HN 0.467 nan 8.250 nan 0.000 0.439 134 G N -0.589 108.210 108.800 -0.002 0.000 2.496 134 G HA2 0.391 4.351 3.960 -0.001 0.000 0.243 134 G HA3 0.391 4.351 3.960 -0.001 0.000 0.243 134 G C 0.341 175.237 174.900 -0.008 0.000 1.176 134 G CA 0.641 45.738 45.100 -0.005 0.000 0.940 134 G HN 2.571 nan 8.290 nan 0.000 0.573 135 T N -1.681 112.865 114.554 -0.014 0.000 2.824 135 T HA 0.905 5.254 4.350 -0.001 0.000 0.282 135 T C -0.066 174.614 174.700 -0.034 0.000 0.993 135 T CA 0.780 62.866 62.100 -0.024 0.000 0.967 135 T CB 1.779 70.632 68.868 -0.024 0.000 0.960 135 T HN 2.240 nan 8.240 nan 0.000 0.441 136 A N 2.232 125.022 122.820 -0.051 0.000 2.312 136 A HA 0.921 5.241 4.320 -0.001 0.000 0.328 136 A C 0.112 177.635 177.584 -0.102 0.000 1.158 136 A CA -0.910 51.088 52.037 -0.064 0.000 0.821 136 A CB 0.807 19.770 19.000 -0.061 0.000 1.170 136 A HN 1.517 nan 8.150 nan 0.000 0.490 137 A N 1.387 124.155 122.820 -0.086 0.000 2.318 137 A HA 0.731 5.051 4.320 -0.001 0.000 0.317 137 A C -0.666 176.864 177.584 -0.090 0.000 1.159 137 A CA -0.427 51.552 52.037 -0.097 0.000 0.799 137 A CB 0.407 19.377 19.000 -0.052 0.000 1.194 137 A HN 1.904 nan 8.150 nan 0.000 0.479 138 L N 0.081 121.222 121.223 -0.137 0.000 2.403 138 L HA 1.102 5.442 4.340 -0.001 0.000 0.253 138 L C 0.040 176.906 176.870 -0.006 0.000 1.045 138 L CA -0.008 54.791 54.840 -0.067 0.000 0.845 138 L CB 1.428 43.422 42.059 -0.107 0.000 1.447 138 L HN 1.321 nan 8.230 nan 0.000 0.411 139 G N -1.276 107.643 108.800 0.198 0.000 2.428 139 G HA2 0.531 4.490 3.960 -0.001 0.000 0.305 139 G HA3 0.531 4.490 3.960 -0.001 0.000 0.305 139 G C -1.905 173.249 174.900 0.423 0.000 1.260 139 G CA -0.193 45.185 45.100 0.465 0.000 0.853 139 G HN 0.852 nan 8.290 nan 0.000 0.480 140 c N -0.374 118.445 118.600 0.366 0.000 2.455 140 c HA 0.726 5.296 4.570 -0.001 0.000 0.320 140 c C -0.408 173.791 174.090 0.181 0.000 1.226 140 c CA -0.572 55.867 56.329 0.183 0.000 1.569 140 c CB 0.745 43.257 42.510 0.002 0.000 2.200 140 c HN 0.737 nan 8.230 nan 0.000 0.491 141 L N 4.213 125.546 121.223 0.184 0.000 2.272 141 L HA 0.586 4.925 4.340 -0.001 0.000 0.284 141 L C -0.534 176.455 176.870 0.199 0.000 1.045 141 L CA 0.160 55.127 54.840 0.212 0.000 0.842 141 L CB 0.702 42.913 42.059 0.254 0.000 1.224 141 L HN 0.550 nan 8.230 nan 0.000 0.430 142 V N 6.422 126.431 119.914 0.158 0.000 2.288 142 V HA 0.393 4.512 4.120 -0.001 0.000 0.266 142 V C 0.177 176.421 176.094 0.251 0.000 1.048 142 V CA -0.565 61.807 62.300 0.120 0.000 0.842 142 V CB 0.135 31.971 31.823 0.022 0.000 1.064 142 V HN 0.802 nan 8.190 nan 0.000 0.472 143 K N 1.785 122.341 120.400 0.260 0.000 2.340 143 K HA 0.686 5.005 4.320 -0.001 0.000 0.244 143 K C -0.962 175.786 176.600 0.245 0.000 0.973 143 K CA -0.837 55.616 56.287 0.277 0.000 0.828 143 K CB 1.836 34.486 32.500 0.250 0.000 1.226 143 K HN 0.271 nan 8.250 nan 0.000 0.437 144 D N 0.616 121.114 120.400 0.164 0.000 2.848 144 D HA -0.176 4.463 4.640 -0.001 0.000 0.245 144 D C -1.205 175.184 176.300 0.149 0.000 1.122 144 D CA 1.411 55.475 54.000 0.107 0.000 0.769 144 D CB -1.621 39.245 40.800 0.110 0.000 1.025 144 D HN 0.646 nan 8.370 nan 0.000 0.423 145 Y N -1.327 119.024 120.300 0.086 0.000 2.638 145 Y HA 0.834 5.383 4.550 -0.001 0.000 0.339 145 Y C -1.154 174.900 175.900 0.257 0.000 1.084 145 Y CA -1.873 56.218 58.100 -0.015 0.000 1.068 145 Y CB 1.680 39.959 38.460 -0.301 0.000 1.294 145 Y HN 0.026 nan 8.280 nan 0.000 0.480 146 F N 1.165 121.211 119.950 0.161 0.000 2.648 146 F HA 0.483 5.010 4.527 -0.001 0.000 0.312 146 F C -3.277 172.723 175.800 0.334 0.000 1.028 146 F CA -1.261 56.880 58.000 0.235 0.000 1.035 146 F CB 1.226 40.333 39.000 0.178 0.000 1.278 146 F HN 0.426 nan 8.300 nan 0.000 0.508 147 P HA 0.291 nan 4.420 nan 0.000 0.312 147 P C -0.910 176.265 177.300 -0.207 0.000 1.308 147 P CA -0.221 62.396 63.100 -0.805 0.000 0.743 147 P CB 0.653 31.878 31.700 -0.791 0.000 1.364 148 E N -0.107 119.840 120.200 -0.421 0.000 2.371 148 E HA 0.279 4.629 4.350 -0.001 0.000 0.257 148 E C -1.944 174.591 176.600 -0.108 0.000 1.134 148 E CA -1.126 55.163 56.400 -0.185 0.000 0.919 148 E CB -0.476 29.018 29.700 -0.343 0.000 1.025 148 E HN 0.402 nan 8.360 nan 0.000 0.438 149 P HA 0.416 nan 4.420 nan 0.000 0.319 149 P C -1.195 176.096 177.300 -0.015 0.000 1.291 149 P CA -0.672 62.416 63.100 -0.020 0.000 0.817 149 P CB 0.935 32.608 31.700 -0.045 0.000 1.349 150 V N -0.770 119.089 119.914 -0.093 0.000 2.808 150 V HA 0.488 4.608 4.120 -0.001 0.000 0.308 150 V C -0.216 175.808 176.094 -0.116 0.000 1.099 150 V CA -0.612 61.588 62.300 -0.168 0.000 0.920 150 V CB 1.839 33.383 31.823 -0.466 0.000 1.014 150 V HN 0.811 nan 8.190 nan 0.000 0.425 151 T N 1.221 115.715 114.554 -0.099 0.000 2.867 151 T HA 0.827 5.177 4.350 -0.001 0.000 0.282 151 T C -0.717 173.928 174.700 -0.092 0.000 1.000 151 T CA -0.688 61.367 62.100 -0.074 0.000 1.042 151 T CB 1.699 70.530 68.868 -0.061 0.000 0.973 151 T HN 0.429 nan 8.240 nan 0.000 0.465 152 V N 2.994 122.864 119.914 -0.073 0.000 2.577 152 V HA 0.670 4.789 4.120 -0.001 0.000 0.303 152 V C 0.107 176.144 176.094 -0.094 0.000 1.042 152 V CA -0.774 61.457 62.300 -0.115 0.000 0.872 152 V CB 1.588 33.355 31.823 -0.093 0.000 0.998 152 V HN 1.295 nan 8.190 nan 0.000 0.423 153 S N 2.512 118.107 115.700 -0.175 0.000 2.806 153 S HA 0.863 5.333 4.470 -0.001 0.000 0.315 153 S C -1.605 172.844 174.600 -0.252 0.000 1.127 153 S CA -0.827 57.323 58.200 -0.083 0.000 0.918 153 S CB 2.003 65.183 63.200 -0.033 0.000 1.240 153 S HN 0.541 nan 8.310 nan 0.000 0.552 154 W N 0.422 121.734 121.300 0.021 0.000 3.042 154 W HA 0.503 5.163 4.660 -0.001 0.000 0.337 154 W C -0.463 176.080 176.519 0.040 0.000 1.086 154 W CA -0.325 57.048 57.345 0.047 0.000 1.236 154 W CB 1.058 30.559 29.460 0.068 0.000 1.381 154 W HN 0.809 nan 8.180 nan 0.000 0.472 155 N N 1.660 120.513 118.700 0.255 0.000 2.708 155 N HA -0.242 4.498 4.740 -0.001 0.000 0.249 155 N C 0.055 175.609 175.510 0.073 0.000 1.097 155 N CA 1.866 54.998 53.050 0.137 0.000 0.710 155 N CB -1.656 36.910 38.487 0.131 0.000 1.032 155 N HN 0.497 nan 8.380 nan 0.000 0.551 156 S N -3.109 112.616 115.700 0.042 0.000 3.812 156 S HA -0.061 4.408 4.470 -0.001 0.000 0.341 156 S C 1.379 175.998 174.600 0.031 0.000 1.057 156 S CA 1.438 59.647 58.200 0.015 0.000 1.015 156 S CB -1.582 61.620 63.200 0.005 0.000 0.893 156 S HN 1.613 nan 8.310 nan 0.000 0.476 157 G N 0.136 108.973 108.800 0.061 0.000 2.304 157 G HA2 -0.231 3.729 3.960 -0.001 0.000 0.252 157 G HA3 -0.231 3.729 3.960 -0.001 0.000 0.252 157 G C 1.135 176.078 174.900 0.071 0.000 1.014 157 G CA 1.054 46.193 45.100 0.065 0.000 0.619 157 G HN 1.840 nan 8.290 nan 0.000 0.525 158 A N -0.510 122.349 122.820 0.065 0.000 1.948 158 A HA 0.304 4.623 4.320 -0.001 0.000 0.220 158 A C 1.409 179.034 177.584 0.067 0.000 1.177 158 A CA 1.926 53.995 52.037 0.053 0.000 0.636 158 A CB -0.134 18.890 19.000 0.041 0.000 0.815 158 A HN 1.448 nan 8.150 nan 0.000 0.449 159 L N 0.307 121.599 121.223 0.116 0.000 2.292 159 L HA 0.500 4.840 4.340 -0.001 0.000 0.284 159 L C 0.944 177.876 176.870 0.103 0.000 1.065 159 L CA 1.193 56.104 54.840 0.118 0.000 0.806 159 L CB 1.459 43.633 42.059 0.192 0.000 1.175 159 L HN 0.366 nan 8.230 nan 0.000 0.431 160 T N -1.520 113.056 114.554 0.037 0.000 3.168 160 T HA 0.207 4.557 4.350 -0.001 0.000 0.261 160 T C 0.626 175.297 174.700 -0.048 0.000 0.931 160 T CA 0.063 62.168 62.100 0.009 0.000 0.949 160 T CB -0.219 68.654 68.868 0.008 0.000 1.229 160 T HN 0.414 nan 8.240 nan 0.000 0.504 161 S N 1.317 116.989 115.700 -0.047 0.000 2.528 161 S HA 0.510 4.980 4.470 -0.001 0.000 0.277 161 S C 1.371 175.911 174.600 -0.100 0.000 1.297 161 S CA 0.445 58.604 58.200 -0.068 0.000 1.052 161 S CB 0.450 63.627 63.200 -0.039 0.000 0.917 161 S HN 1.237 nan 8.310 nan 0.000 0.492 162 G N 1.997 110.719 108.800 -0.131 0.000 2.141 162 G HA2 -0.217 3.742 3.960 -0.001 0.000 0.242 162 G HA3 -0.217 3.742 3.960 -0.001 0.000 0.242 162 G C -0.042 174.750 174.900 -0.180 0.000 0.982 162 G CA -0.151 44.881 45.100 -0.115 0.000 0.662 162 G HN 0.691 nan 8.290 nan 0.000 0.527 163 V N 1.292 121.037 119.914 -0.281 0.000 2.364 163 V HA 0.533 4.652 4.120 -0.001 0.000 0.272 163 V C 0.069 175.942 176.094 -0.368 0.000 1.036 163 V CA -0.549 61.596 62.300 -0.258 0.000 0.880 163 V CB 1.033 32.770 31.823 -0.143 0.000 0.991 163 V HN 0.389 nan 8.190 nan 0.000 0.460 164 H N 1.805 120.794 119.070 -0.135 0.000 2.685 164 H HA 0.470 5.025 4.556 -0.001 0.000 0.307 164 H C -0.047 175.119 175.328 -0.270 0.000 1.017 164 H CA -0.278 55.610 56.048 -0.267 0.000 1.237 164 H CB 1.221 30.756 29.762 -0.377 0.000 1.409 164 H HN 0.570 nan 8.280 nan 0.000 0.488 165 T N 4.863 119.335 114.554 -0.137 0.000 2.770 165 T HA 0.256 4.605 4.350 -0.001 0.000 0.297 165 T C -0.021 174.628 174.700 -0.085 0.000 0.997 165 T CA -0.573 61.519 62.100 -0.014 0.000 0.949 165 T CB -0.124 68.785 68.868 0.069 0.000 0.941 165 T HN 0.243 nan 8.240 nan 0.000 0.457 166 F N 4.301 124.332 119.950 0.135 0.000 2.406 166 F HA 0.372 4.898 4.527 -0.001 0.000 0.327 166 F C -1.287 174.579 175.800 0.110 0.000 1.153 166 F CA -2.157 55.912 58.000 0.115 0.000 1.218 166 F CB 0.075 39.140 39.000 0.108 0.000 1.215 166 F HN 0.334 nan 8.300 nan 0.000 0.570 167 P HA 0.161 nan 4.420 nan 0.000 0.270 167 P C -1.107 176.335 177.300 0.237 0.000 1.223 167 P CA -0.358 62.872 63.100 0.218 0.000 0.785 167 P CB 0.502 32.312 31.700 0.184 0.000 0.923 168 A N 1.830 124.789 122.820 0.232 0.000 2.316 168 A HA 0.450 4.770 4.320 -0.001 0.000 0.284 168 A C -0.322 177.418 177.584 0.261 0.000 1.115 168 A CA -0.579 51.628 52.037 0.282 0.000 0.812 168 A CB 0.660 19.885 19.000 0.374 0.000 1.064 168 A HN 0.434 nan 8.150 nan 0.000 0.489 169 V N 3.547 123.585 119.914 0.207 0.000 2.483 169 V HA 0.557 4.676 4.120 -0.001 0.000 0.295 169 V C -0.750 175.347 176.094 0.005 0.000 1.035 169 V CA -0.806 61.561 62.300 0.111 0.000 0.896 169 V CB 1.422 33.279 31.823 0.058 0.000 0.986 169 V HN 0.891 nan 8.190 nan 0.000 0.447 170 L N 6.863 128.012 121.223 -0.124 0.000 2.261 170 L HA 0.466 4.805 4.340 -0.001 0.000 0.289 170 L C 0.267 177.023 176.870 -0.191 0.000 1.059 170 L CA 0.628 55.245 54.840 -0.372 0.000 0.816 170 L CB 0.897 42.666 42.059 -0.483 0.000 1.191 170 L HN 0.805 nan 8.230 nan 0.000 0.431 171 Q N 1.890 121.588 119.800 -0.170 0.000 2.308 171 Q HA 0.184 4.524 4.340 -0.001 0.000 0.207 171 Q C 1.243 177.186 176.000 -0.096 0.000 1.035 171 Q CA 0.211 55.956 55.803 -0.097 0.000 1.008 171 Q CB 1.073 29.771 28.738 -0.066 0.000 1.168 171 Q HN 0.778 nan 8.270 nan 0.000 0.565 172 S N 0.277 115.940 115.700 -0.063 0.000 2.374 172 S HA -0.219 4.250 4.470 -0.001 0.000 0.227 172 S C 1.866 176.426 174.600 -0.066 0.000 1.037 172 S CA 2.101 60.268 58.200 -0.055 0.000 1.024 172 S CB -0.457 62.721 63.200 -0.038 0.000 0.861 172 S HN 0.726 nan 8.310 nan 0.000 0.456 173 S N 0.264 115.923 115.700 -0.068 0.000 2.402 173 S HA 0.047 4.517 4.470 -0.001 0.000 0.233 173 S C 1.815 176.356 174.600 -0.099 0.000 1.030 173 S CA 1.624 59.781 58.200 -0.071 0.000 1.003 173 S CB -1.300 61.866 63.200 -0.058 0.000 0.813 173 S HN 1.640 nan 8.310 nan 0.000 0.477 174 G N 0.161 108.885 108.800 -0.128 0.000 2.163 174 G HA2 -0.156 3.803 3.960 -0.001 0.000 0.213 174 G HA3 -0.156 3.803 3.960 -0.001 0.000 0.213 174 G C -0.167 174.625 174.900 -0.180 0.000 0.991 174 G CA 0.101 45.105 45.100 -0.159 0.000 0.653 174 G HN 0.547 nan 8.290 nan 0.000 0.518 175 L N -0.345 120.778 121.223 -0.168 0.000 2.322 175 L HA 0.724 5.064 4.340 -0.001 0.000 0.269 175 L C 0.327 177.042 176.870 -0.259 0.000 1.012 175 L CA -1.612 53.157 54.840 -0.119 0.000 0.815 175 L CB 1.163 43.194 42.059 -0.046 0.000 1.295 175 L HN 0.062 nan 8.230 nan 0.000 0.438 176 Y N -0.137 119.963 120.300 -0.333 0.000 2.335 176 Y HA 0.441 4.991 4.550 -0.001 0.000 0.323 176 Y C 0.246 175.958 175.900 -0.313 0.000 1.224 176 Y CA -0.122 57.693 58.100 -0.474 0.000 1.241 176 Y CB 1.756 39.626 38.460 -0.984 0.000 1.235 176 Y HN 0.413 nan 8.280 nan 0.000 0.492 177 S N 2.588 118.355 115.700 0.112 0.000 2.572 177 S HA 0.718 5.188 4.470 -0.001 0.000 0.274 177 S C -1.625 173.136 174.600 0.270 0.000 1.150 177 S CA -0.796 57.538 58.200 0.224 0.000 0.944 177 S CB 1.478 64.757 63.200 0.130 0.000 1.071 177 S HN 0.552 nan 8.310 nan 0.000 0.479 178 L N -0.045 121.362 121.223 0.307 0.000 2.491 178 L HA 1.044 5.383 4.340 -0.001 0.000 0.254 178 L C -0.667 176.342 176.870 0.231 0.000 1.048 178 L CA -0.648 54.349 54.840 0.261 0.000 0.855 178 L CB 1.611 43.844 42.059 0.290 0.000 1.466 178 L HN 0.635 nan 8.230 nan 0.000 0.409 179 S N -0.445 115.414 115.700 0.264 0.000 2.542 179 S HA 0.844 5.313 4.470 -0.001 0.000 0.293 179 S C -0.703 174.118 174.600 0.368 0.000 1.089 179 S CA -0.379 57.992 58.200 0.284 0.000 0.961 179 S CB 1.543 64.891 63.200 0.247 0.000 1.062 179 S HN 1.050 nan 8.310 nan 0.000 0.483 180 S N 1.364 117.268 115.700 0.340 0.000 2.552 180 S HA 0.688 5.157 4.470 -0.001 0.000 0.314 180 S C -0.669 174.260 174.600 0.547 0.000 1.099 180 S CA -0.503 57.946 58.200 0.415 0.000 1.070 180 S CB 0.295 63.714 63.200 0.364 0.000 0.998 180 S HN 1.604 nan 8.310 nan 0.000 0.474 181 V N 2.824 122.976 119.914 0.396 0.000 2.735 181 V HA 0.951 5.071 4.120 -0.001 0.000 0.310 181 V C -0.551 175.505 176.094 -0.062 0.000 1.061 181 V CA -0.743 61.685 62.300 0.213 0.000 0.913 181 V CB 1.407 33.364 31.823 0.223 0.000 1.005 181 V HN 0.635 nan 8.190 nan 0.000 0.428 182 V N 2.815 122.495 119.914 -0.390 0.000 2.769 182 V HA 0.716 4.835 4.120 -0.001 0.000 0.312 182 V C 0.034 175.931 176.094 -0.329 0.000 1.061 182 V CA 0.096 62.093 62.300 -0.505 0.000 0.931 182 V CB 2.550 33.750 31.823 -1.038 0.000 1.010 182 V HN 1.159 nan 8.190 nan 0.000 0.433 183 T N 5.866 120.301 114.554 -0.198 0.000 2.749 183 T HA 0.633 4.983 4.350 -0.001 0.000 0.287 183 T C -0.494 174.115 174.700 -0.151 0.000 0.970 183 T CA -0.094 61.923 62.100 -0.139 0.000 0.980 183 T CB 0.951 69.794 68.868 -0.041 0.000 0.924 183 T HN 1.081 nan 8.240 nan 0.000 0.456 184 V N 2.367 122.182 119.914 -0.165 0.000 3.078 184 V HA 0.805 4.925 4.120 -0.001 0.000 0.311 184 V C -3.087 172.975 176.094 -0.053 0.000 1.138 184 V CA -3.299 58.937 62.300 -0.106 0.000 1.007 184 V CB 1.800 33.520 31.823 -0.172 0.000 1.045 184 V HN 0.446 nan 8.190 nan 0.000 0.432 185 P HA 0.220 nan 4.420 nan 0.000 0.271 185 P C 0.864 178.175 177.300 0.017 0.000 1.216 185 P CA 0.327 63.433 63.100 0.010 0.000 0.771 185 P CB 1.025 32.741 31.700 0.026 0.000 0.864 186 S N 0.759 116.463 115.700 0.006 0.000 2.515 186 S HA -0.113 4.356 4.470 -0.001 0.000 0.231 186 S C 1.530 176.147 174.600 0.028 0.000 0.987 186 S CA 1.058 59.264 58.200 0.011 0.000 0.936 186 S CB -1.015 62.186 63.200 0.002 0.000 0.766 186 S HN 0.481 nan 8.310 nan 0.000 0.528 187 S N 1.742 117.460 115.700 0.030 0.000 2.496 187 S HA 0.014 4.484 4.470 -0.001 0.000 0.224 187 S C 1.753 176.380 174.600 0.045 0.000 0.996 187 S CA 0.510 58.729 58.200 0.032 0.000 0.927 187 S CB -0.570 62.644 63.200 0.023 0.000 0.774 187 S HN 0.713 nan 8.310 nan 0.000 0.524 188 S N 0.989 116.730 115.700 0.069 0.000 2.548 188 S HA 0.338 4.808 4.470 -0.001 0.000 0.215 188 S C 0.492 175.168 174.600 0.128 0.000 0.976 188 S CA -0.601 57.654 58.200 0.091 0.000 0.908 188 S CB -0.684 62.589 63.200 0.123 0.000 0.781 188 S HN 0.473 nan 8.310 nan 0.000 0.519 189 L N 2.280 123.580 121.223 0.129 0.000 2.477 189 L HA 0.429 4.768 4.340 -0.001 0.000 0.272 189 L C 1.566 178.494 176.870 0.096 0.000 1.157 189 L CA 0.734 55.662 54.840 0.145 0.000 0.889 189 L CB 0.102 42.218 42.059 0.096 0.000 1.158 189 L HN 0.539 nan 8.230 nan 0.000 0.473 190 G N 1.702 110.561 108.800 0.098 0.000 2.234 190 G HA2 -0.343 3.617 3.960 -0.001 0.000 0.235 190 G HA3 -0.343 3.617 3.960 -0.001 0.000 0.235 190 G C 0.788 175.709 174.900 0.035 0.000 0.997 190 G CA 0.670 45.806 45.100 0.060 0.000 0.623 190 G HN 0.691 nan 8.290 nan 0.000 0.514 191 T N -1.964 112.606 114.554 0.027 0.000 3.111 191 T HA 0.389 4.739 4.350 -0.001 0.000 0.236 191 T C 1.112 175.790 174.700 -0.037 0.000 0.984 191 T CA 1.453 63.554 62.100 0.001 0.000 1.195 191 T CB 0.117 68.987 68.868 0.005 0.000 0.929 191 T HN 0.563 nan 8.240 nan 0.000 0.431 192 Q N 1.896 121.654 119.800 -0.069 0.000 2.394 192 Q HA 0.447 4.786 4.340 -0.001 0.000 0.248 192 Q C -1.186 174.654 176.000 -0.267 0.000 0.992 192 Q CA 0.378 56.054 55.803 -0.212 0.000 0.888 192 Q CB 0.887 29.427 28.738 -0.329 0.000 1.257 192 Q HN 0.449 nan 8.270 nan 0.000 0.462 193 T N 3.780 118.134 114.554 -0.334 0.000 2.841 193 T HA 0.411 4.761 4.350 -0.001 0.000 0.285 193 T C -1.342 173.206 174.700 -0.254 0.000 0.991 193 T CA -0.306 61.675 62.100 -0.198 0.000 0.966 193 T CB 0.252 69.085 68.868 -0.059 0.000 0.962 193 T HN 0.403 nan 8.240 nan 0.000 0.438 194 Y N 2.864 123.242 120.300 0.130 0.000 2.335 194 Y HA 0.604 5.154 4.550 -0.001 0.000 0.339 194 Y C 0.327 176.379 175.900 0.254 0.000 0.987 194 Y CA -1.108 57.133 58.100 0.235 0.000 1.140 194 Y CB 0.637 39.253 38.460 0.260 0.000 1.173 194 Y HN 0.465 nan 8.280 nan 0.000 0.486 195 I N 4.068 124.843 120.570 0.341 0.000 2.447 195 I HA 0.315 4.485 4.170 -0.001 0.000 0.287 195 I C -0.558 175.507 176.117 -0.087 0.000 1.023 195 I CA -0.937 60.435 61.300 0.119 0.000 1.083 195 I CB 1.268 39.293 38.000 0.042 0.000 1.245 195 I HN 0.648 nan 8.210 nan 0.000 0.434 196 c N 3.681 122.010 118.600 -0.450 0.000 2.347 196 c HA 0.531 5.100 4.570 -0.001 0.000 0.353 196 c C -0.054 173.739 174.090 -0.495 0.000 1.273 196 c CA -0.653 55.092 56.329 -0.973 0.000 1.861 196 c CB -0.700 40.983 42.510 -1.379 0.000 2.420 196 c HN 0.817 nan 8.230 nan 0.000 0.542 197 N N 3.034 121.479 118.700 -0.425 0.000 2.485 197 N HA 0.507 5.246 4.740 -0.001 0.000 0.243 197 N C -0.871 174.505 175.510 -0.222 0.000 0.987 197 N CA -0.426 52.479 53.050 -0.242 0.000 0.940 197 N CB 1.576 39.969 38.487 -0.156 0.000 1.122 197 N HN 0.643 nan 8.380 nan 0.000 0.509 198 V N 2.126 121.926 119.914 -0.191 0.000 2.394 198 V HA 0.380 4.500 4.120 -0.001 0.000 0.282 198 V C -0.168 175.854 176.094 -0.120 0.000 1.031 198 V CA -0.704 61.497 62.300 -0.166 0.000 0.881 198 V CB 1.165 32.884 31.823 -0.173 0.000 0.982 198 V HN 0.651 nan 8.190 nan 0.000 0.451 199 N N 2.579 121.216 118.700 -0.106 0.000 2.448 199 N HA 0.246 4.985 4.740 -0.001 0.000 0.279 199 N C -0.923 174.559 175.510 -0.047 0.000 1.025 199 N CA -0.449 52.559 53.050 -0.071 0.000 0.898 199 N CB 1.025 39.469 38.487 -0.071 0.000 1.303 199 N HN 0.816 nan 8.380 nan 0.000 0.495 200 H N 4.050 123.038 119.070 -0.136 0.000 2.683 200 H HA 0.225 4.781 4.556 -0.001 0.000 0.270 200 H C 0.369 175.651 175.328 -0.076 0.000 1.201 200 H CA -0.228 55.738 56.048 -0.137 0.000 1.277 200 H CB 0.802 30.481 29.762 -0.139 0.000 1.400 200 H HN 0.562 nan 8.280 nan 0.000 0.504 201 K N 3.326 123.540 120.400 -0.310 0.000 2.063 201 K HA -0.099 4.221 4.320 -0.001 0.000 0.208 201 K C -1.049 175.355 176.600 -0.326 0.000 1.048 201 K CA 1.176 57.312 56.287 -0.253 0.000 0.928 201 K CB -0.752 31.641 32.500 -0.179 0.000 0.713 201 K HN 0.446 nan 8.250 nan 0.000 0.442 202 P HA -0.218 nan 4.420 nan 0.000 0.211 202 P C 1.278 178.458 177.300 -0.200 0.000 1.181 202 P CA 1.927 64.798 63.100 -0.381 0.000 0.929 202 P CB -0.086 31.325 31.700 -0.482 0.000 0.789 203 S N -2.309 113.298 115.700 -0.154 0.000 2.710 203 S HA 0.064 4.533 4.470 -0.001 0.000 0.224 203 S C 0.291 174.920 174.600 0.048 0.000 0.948 203 S CA -0.155 58.101 58.200 0.093 0.000 0.949 203 S CB -1.788 61.591 63.200 0.299 0.000 0.778 203 S HN 0.139 nan 8.310 nan 0.000 0.498 204 N N 0.890 119.564 118.700 -0.043 0.000 2.686 204 N HA -0.135 4.604 4.740 -0.001 0.000 0.261 204 N C -1.146 174.369 175.510 0.008 0.000 1.001 204 N CA 1.024 54.056 53.050 -0.030 0.000 0.764 204 N CB -1.311 37.163 38.487 -0.022 0.000 0.898 204 N HN 0.384 nan 8.380 nan 0.000 0.544 205 T N 1.047 115.622 114.554 0.036 0.000 2.815 205 T HA 0.322 4.671 4.350 -0.001 0.000 0.289 205 T C -0.124 174.581 174.700 0.008 0.000 1.000 205 T CA -0.656 61.467 62.100 0.039 0.000 0.958 205 T CB 1.278 70.193 68.868 0.078 0.000 0.944 205 T HN 0.052 nan 8.240 nan 0.000 0.442 206 K N 2.585 122.975 120.400 -0.018 0.000 2.244 206 K HA 0.771 5.091 4.320 -0.001 0.000 0.260 206 K C -1.022 175.547 176.600 -0.051 0.000 0.951 206 K CA -0.822 55.441 56.287 -0.040 0.000 0.826 206 K CB 2.180 34.655 32.500 -0.041 0.000 1.108 206 K HN 0.274 nan 8.250 nan 0.000 0.433 207 V N 2.078 121.948 119.914 -0.073 0.000 2.876 207 V HA 0.348 4.468 4.120 -0.001 0.000 0.312 207 V C -1.146 174.887 176.094 -0.102 0.000 1.085 207 V CA -1.023 61.226 62.300 -0.084 0.000 0.945 207 V CB 2.360 34.123 31.823 -0.101 0.000 1.017 207 V HN 0.725 nan 8.190 nan 0.000 0.428 208 D N 2.838 123.185 120.400 -0.089 0.000 2.649 208 D HA 0.550 5.190 4.640 -0.001 0.000 0.249 208 D C -0.739 175.513 176.300 -0.079 0.000 1.112 208 D CA -0.538 53.406 54.000 -0.094 0.000 0.850 208 D CB 2.410 43.170 40.800 -0.067 0.000 1.399 208 D HN 0.214 nan 8.370 nan 0.000 0.503 209 K N 1.736 122.082 120.400 -0.089 0.000 2.471 209 K HA 0.359 4.679 4.320 -0.001 0.000 0.252 209 K C -0.553 176.046 176.600 -0.002 0.000 0.938 209 K CA -0.608 55.650 56.287 -0.049 0.000 0.796 209 K CB 2.251 34.714 32.500 -0.063 0.000 1.161 209 K HN 0.325 nan 8.250 nan 0.000 0.425 210 R N 1.821 122.344 120.500 0.037 0.000 2.267 210 R HA 0.255 4.594 4.340 -0.001 0.000 0.319 210 R C -0.144 176.232 176.300 0.127 0.000 1.067 210 R CA -0.471 55.684 56.100 0.091 0.000 0.936 210 R CB 0.747 31.091 30.300 0.074 0.000 1.006 210 R HN 0.141 nan 8.270 nan 0.000 0.452 211 V N 4.134 124.170 119.914 0.204 0.000 2.348 211 V HA 0.245 4.365 4.120 -0.001 0.000 0.270 211 V C 0.133 176.344 176.094 0.194 0.000 1.037 211 V CA -0.079 62.344 62.300 0.206 0.000 0.872 211 V CB 0.747 32.734 31.823 0.274 0.000 1.002 211 V HN 0.796 nan 8.190 nan 0.000 0.464 212 E N 4.404 124.687 120.200 0.139 0.000 2.392 212 E HA 0.482 4.832 4.350 -0.001 0.000 0.279 212 E C -2.681 173.971 176.600 0.087 0.000 0.964 212 E CA -1.681 54.791 56.400 0.121 0.000 0.777 212 E CB 2.651 32.420 29.700 0.114 0.000 1.249 212 E HN 0.456 nan 8.360 nan 0.000 0.449 213 P HA 0.167 nan 4.420 nan 0.000 0.273 213 P C -0.943 176.387 177.300 0.051 0.000 1.250 213 P CA -0.172 62.962 63.100 0.055 0.000 0.793 213 P CB 0.669 32.398 31.700 0.049 0.000 1.011 214 K N 0.000 120.425 120.400 0.041 0.000 2.780 214 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 214 K CA 0.000 56.308 56.287 0.036 0.000 0.838 214 K CB 0.000 32.517 32.500 0.029 0.000 1.064 214 K HN 0.000 nan 8.250 nan 0.000 0.543