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_A 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 VEP 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 0.000 176.071 176.000 0.118 0.000 1.003 1 Q CA 0.000 55.847 55.803 0.074 0.000 1.022 1 Q CB 0.000 28.770 28.738 0.054 0.000 1.108 2 E N 1.743 122.017 120.200 0.124 0.000 2.491 2 E HA 0.072 4.419 4.350 -0.004 0.000 0.250 2 E C -0.440 176.237 176.600 0.129 0.000 1.061 2 E CA 0.298 56.795 56.400 0.161 0.000 0.942 2 E CB 0.310 29.976 29.700 -0.056 0.000 0.957 2 E HN 0.329 nan 8.360 nan 0.000 0.480 3 Q N 3.485 123.409 119.800 0.207 0.000 2.391 3 Q HA 0.464 4.801 4.340 -0.004 0.000 0.279 3 Q C -1.920 174.175 176.000 0.158 0.000 1.028 3 Q CA -0.683 55.204 55.803 0.140 0.000 0.836 3 Q CB 1.580 30.375 28.738 0.096 0.000 1.414 3 Q HN 0.573 nan 8.270 nan 0.000 0.397 4 L N 2.578 123.874 121.223 0.122 0.000 2.408 4 L HA 0.720 5.058 4.340 -0.004 0.000 0.268 4 L C -0.869 176.052 176.870 0.085 0.000 0.986 4 L CA -1.150 53.749 54.840 0.098 0.000 0.820 4 L CB 2.266 44.379 42.059 0.090 0.000 1.303 4 L HN 0.515 nan 8.230 nan 0.000 0.411 5 V N -0.867 119.080 119.914 0.055 0.000 2.447 5 V HA 0.569 4.686 4.120 -0.004 0.000 0.292 5 V C -0.633 175.502 176.094 0.067 0.000 1.021 5 V CA -0.648 61.688 62.300 0.060 0.000 0.850 5 V CB 1.333 33.180 31.823 0.040 0.000 1.005 5 V HN 0.704 nan 8.190 nan 0.000 0.426 6 E N 3.496 123.759 120.200 0.105 0.000 2.301 6 E HA 0.776 5.124 4.350 -0.004 0.000 0.275 6 E C 0.223 176.898 176.600 0.126 0.000 1.030 6 E CA 0.019 56.519 56.400 0.166 0.000 0.852 6 E CB 1.655 31.501 29.700 0.245 0.000 1.060 6 E HN 1.136 nan 8.360 nan 0.000 0.401 7 S N -0.020 115.759 115.700 0.132 0.000 2.615 7 S HA 0.730 5.198 4.470 -0.004 0.000 0.269 7 S C 0.514 175.157 174.600 0.072 0.000 1.161 7 S CA -0.539 57.712 58.200 0.084 0.000 0.817 7 S CB 1.500 64.738 63.200 0.063 0.000 1.131 7 S HN 1.006 nan 8.310 nan 0.000 0.467 8 G N -0.653 108.173 108.800 0.044 0.000 2.159 8 G HA2 0.116 4.074 3.960 -0.004 0.000 0.227 8 G HA3 0.116 4.074 3.960 -0.004 0.000 0.227 8 G C 0.520 175.415 174.900 -0.009 0.000 0.986 8 G CA 0.066 45.179 45.100 0.021 0.000 0.651 8 G HN 1.477 nan 8.290 nan 0.000 0.523 9 G N -1.005 107.797 108.800 0.003 0.000 2.502 9 G HA2 0.939 4.897 3.960 -0.004 0.000 0.305 9 G HA3 0.939 4.897 3.960 -0.004 0.000 0.305 9 G C 0.552 175.461 174.900 0.015 0.000 1.190 9 G CA 0.664 45.762 45.100 -0.004 0.000 0.933 9 G HN 1.710 nan 8.290 nan 0.000 0.503 10 G N -2.101 106.714 108.800 0.026 0.000 2.373 10 G HA2 0.367 4.324 3.960 -0.004 0.000 0.250 10 G HA3 0.367 4.324 3.960 -0.004 0.000 0.250 10 G C -1.326 173.609 174.900 0.057 0.000 1.304 10 G CA -0.066 45.058 45.100 0.040 0.000 0.948 10 G HN 1.136 nan 8.290 nan 0.000 0.474 11 V N 1.069 121.026 119.914 0.072 0.000 2.498 11 V HA 0.625 4.742 4.120 -0.004 0.000 0.279 11 V C 0.731 176.873 176.094 0.079 0.000 1.048 11 V CA 0.126 62.489 62.300 0.106 0.000 0.967 11 V CB 0.586 32.505 31.823 0.161 0.000 0.988 11 V HN 1.453 nan 8.190 nan 0.000 0.473 12 V N 2.064 122.021 119.914 0.072 0.000 3.130 12 V HA 0.643 4.761 4.120 -0.004 0.000 0.310 12 V C -0.959 175.156 176.094 0.036 0.000 1.158 12 V CA -1.049 61.275 62.300 0.039 0.000 1.029 12 V CB 2.258 34.086 31.823 0.008 0.000 1.057 12 V HN 0.647 nan 8.190 nan 0.000 0.436 13 Q N 1.190 120.999 119.800 0.015 0.000 2.243 13 Q HA 0.487 4.824 4.340 -0.004 0.000 0.252 13 Q C -2.662 173.335 176.000 -0.004 0.000 0.909 13 Q CA -1.959 53.845 55.803 0.002 0.000 0.922 13 Q CB 1.480 30.214 28.738 -0.007 0.000 1.215 13 Q HN 0.558 nan 8.270 nan 0.000 0.427 14 P HA 0.005 nan 4.420 nan 0.000 0.264 14 P C 0.740 178.032 177.300 -0.013 0.000 1.193 14 P CA 1.045 64.141 63.100 -0.007 0.000 0.763 14 P CB 0.460 32.153 31.700 -0.012 0.000 0.810 15 G N 1.942 110.734 108.800 -0.012 0.000 2.317 15 G HA2 -0.178 3.780 3.960 -0.004 0.000 0.227 15 G HA3 -0.178 3.780 3.960 -0.004 0.000 0.227 15 G C 0.680 175.569 174.900 -0.019 0.000 1.042 15 G CA -0.110 44.980 45.100 -0.016 0.000 0.623 15 G HN 0.888 nan 8.290 nan 0.000 0.509 16 G N 0.171 108.960 108.800 -0.019 0.000 2.634 16 G HA2 0.500 4.457 3.960 -0.004 0.000 0.255 16 G HA3 0.500 4.457 3.960 -0.004 0.000 0.255 16 G C 0.125 175.007 174.900 -0.030 0.000 1.205 16 G CA 0.954 46.041 45.100 -0.022 0.000 0.884 16 G HN 0.849 nan 8.290 nan 0.000 0.549 17 S N -1.130 114.549 115.700 -0.036 0.000 2.608 17 S HA 0.629 5.096 4.470 -0.004 0.000 0.291 17 S C -0.702 173.862 174.600 -0.060 0.000 1.146 17 S CA -0.391 57.779 58.200 -0.049 0.000 1.043 17 S CB 1.422 64.594 63.200 -0.048 0.000 1.037 17 S HN 0.540 nan 8.310 nan 0.000 0.520 18 L N 2.389 123.560 121.223 -0.085 0.000 2.376 18 L HA 0.713 5.051 4.340 -0.004 0.000 0.258 18 L C -0.920 175.873 176.870 -0.128 0.000 1.013 18 L CA -0.474 54.302 54.840 -0.106 0.000 0.822 18 L CB 1.952 43.929 42.059 -0.137 0.000 1.388 18 L HN 0.693 nan 8.230 nan 0.000 0.413 19 R N 4.026 124.455 120.500 -0.117 0.000 2.569 19 R HA 0.568 4.905 4.340 -0.004 0.000 0.293 19 R C -1.793 174.463 176.300 -0.073 0.000 1.186 19 R CA -0.520 55.519 56.100 -0.103 0.000 0.956 19 R CB 0.783 31.041 30.300 -0.069 0.000 1.196 19 R HN 0.754 nan 8.270 nan 0.000 0.444 20 L N 2.192 123.322 121.223 -0.155 0.000 2.468 20 L HA 0.568 4.905 4.340 -0.004 0.000 0.254 20 L C 0.059 177.008 176.870 0.133 0.000 1.171 20 L CA -0.603 54.169 54.840 -0.113 0.000 0.809 20 L CB 1.645 43.460 42.059 -0.406 0.000 1.155 20 L HN 0.753 nan 8.230 nan 0.000 0.473 21 S N -0.660 115.173 115.700 0.220 0.000 2.541 21 S HA 0.512 4.980 4.470 -0.004 0.000 0.271 21 S C -1.219 173.516 174.600 0.226 0.000 1.133 21 S CA -0.881 57.455 58.200 0.227 0.000 0.876 21 S CB 1.719 65.020 63.200 0.169 0.000 1.105 21 S HN 0.710 nan 8.310 nan 0.000 0.470 22 c N 3.328 121.973 118.600 0.075 0.000 2.432 22 c HA 0.729 5.297 4.570 -0.004 0.000 0.334 22 c C -0.678 173.332 174.090 -0.133 0.000 1.155 22 c CA -0.531 55.800 56.329 0.004 0.000 1.335 22 c CB -0.268 42.182 42.510 -0.099 0.000 1.964 22 c HN 1.053 nan 8.230 nan 0.000 0.444 23 L N 6.233 127.388 121.223 -0.113 0.000 2.309 23 L HA 0.848 5.185 4.340 -0.004 0.000 0.282 23 L C 0.270 177.041 176.870 -0.166 0.000 1.036 23 L CA 0.132 54.855 54.840 -0.194 0.000 0.806 23 L CB 1.464 43.438 42.059 -0.141 0.000 1.220 23 L HN 0.899 nan 8.230 nan 0.000 0.429 24 A N 3.202 125.840 122.820 -0.302 0.000 2.311 24 A HA 0.904 5.222 4.320 -0.004 0.000 0.334 24 A C -0.803 176.618 177.584 -0.271 0.000 1.139 24 A CA -0.029 51.880 52.037 -0.214 0.000 0.830 24 A CB 1.436 20.317 19.000 -0.199 0.000 1.234 24 A HN 0.816 nan 8.150 nan 0.000 0.483 25 S N -1.036 114.544 115.700 -0.199 0.000 2.558 25 S HA 0.627 5.094 4.470 -0.004 0.000 0.277 25 S C 0.195 174.787 174.600 -0.014 0.000 1.143 25 S CA 0.169 58.277 58.200 -0.153 0.000 0.865 25 S CB 0.863 64.020 63.200 -0.071 0.000 1.102 25 S HN 2.679 nan 8.310 nan 0.000 0.454 26 G N 0.387 109.185 108.800 -0.003 0.000 2.176 26 G HA2 -0.008 3.949 3.960 -0.004 0.000 0.232 26 G HA3 -0.008 3.949 3.960 -0.004 0.000 0.232 26 G C -0.228 174.812 174.900 0.233 0.000 0.986 26 G CA 0.483 45.656 45.100 0.121 0.000 0.643 26 G HN 2.113 nan 8.290 nan 0.000 0.522 27 F N -1.043 118.924 119.950 0.027 0.000 2.693 27 F HA 0.678 5.203 4.527 -0.004 0.000 0.309 27 F C -0.003 175.858 175.800 0.101 0.000 1.129 27 F CA -0.838 57.190 58.000 0.047 0.000 0.948 27 F CB 0.362 39.347 39.000 -0.026 0.000 1.315 27 F HN 0.165 nan 8.300 nan 0.000 0.447 28 T N 2.055 116.741 114.554 0.220 0.000 2.751 28 T HA 0.048 4.396 4.350 -0.004 0.000 0.279 28 T C 0.604 175.351 174.700 0.078 0.000 0.941 28 T CA -0.020 62.105 62.100 0.043 0.000 1.192 28 T CB -0.239 68.605 68.868 -0.041 0.000 0.883 28 T HN 0.626 nan 8.240 nan 0.000 0.534 29 F N 3.468 123.269 119.950 -0.249 0.000 2.113 29 F HA -0.112 4.412 4.527 -0.004 0.000 0.297 29 F C 2.247 178.076 175.800 0.049 0.000 1.103 29 F CA 1.515 59.419 58.000 -0.160 0.000 1.248 29 F CB -0.394 38.469 39.000 -0.229 0.000 0.999 29 F HN 0.839 nan 8.300 nan 0.000 0.475 30 H N -1.391 117.712 119.070 0.054 0.000 2.563 30 H HA 0.128 4.682 4.556 -0.004 0.000 0.272 30 H C 1.551 176.821 175.328 -0.097 0.000 1.005 30 H CA 0.862 56.877 56.048 -0.054 0.000 1.171 30 H CB -0.663 29.129 29.762 0.050 0.000 1.351 30 H HN 0.277 nan 8.280 nan 0.000 0.602 31 K N -0.291 119.924 120.400 -0.309 0.000 2.284 31 K HA 0.084 4.402 4.320 -0.004 0.000 0.198 31 K C -0.447 175.908 176.600 -0.408 0.000 1.048 31 K CA 0.200 56.270 56.287 -0.361 0.000 0.987 31 K CB 0.338 32.513 32.500 -0.542 0.000 0.800 31 K HN 0.258 nan 8.250 nan 0.000 0.486 32 Y N 0.182 120.393 120.300 -0.148 0.000 2.519 32 Y HA 0.430 4.977 4.550 -0.005 0.000 0.324 32 Y C 1.011 176.791 175.900 -0.200 0.000 1.214 32 Y CA -1.153 56.858 58.100 -0.148 0.000 1.260 32 Y CB 0.910 39.289 38.460 -0.135 0.000 1.311 32 Y HN -0.107 nan 8.280 nan 0.000 0.505 33 G N 1.170 109.968 108.800 -0.003 0.000 2.451 33 G HA2 0.597 4.554 3.960 -0.004 0.000 0.303 33 G HA3 0.597 4.554 3.960 -0.004 0.000 0.303 33 G C -0.937 173.866 174.900 -0.162 0.000 1.166 33 G CA -0.761 44.277 45.100 -0.103 0.000 0.884 33 G HN 0.293 nan 8.290 nan 0.000 0.514 34 M N 0.753 120.214 119.600 -0.232 0.000 2.518 34 M HA 0.424 4.901 4.480 -0.004 0.000 0.300 34 M C -0.893 175.204 176.300 -0.338 0.000 1.175 34 M CA -0.725 54.431 55.300 -0.239 0.000 0.890 34 M CB 2.171 34.674 32.600 -0.162 0.000 1.710 34 M HN 0.532 nan 8.290 nan 0.000 0.453 35 H N -0.395 118.585 119.070 -0.150 0.000 2.710 35 H HA 0.485 5.038 4.556 -0.004 0.000 0.361 35 H C -1.448 173.759 175.328 -0.202 0.000 1.175 35 H CA -0.187 55.831 56.048 -0.050 0.000 1.206 35 H CB 1.918 31.705 29.762 0.042 0.000 1.750 35 H HN 0.686 nan 8.280 nan 0.000 0.553 36 W N 1.029 122.444 121.300 0.191 0.000 2.619 36 W HA 0.446 5.103 4.660 -0.005 0.000 0.327 36 W C -0.951 175.678 176.519 0.183 0.000 1.027 36 W CA -0.512 56.946 57.345 0.188 0.000 1.233 36 W CB 1.601 31.156 29.460 0.158 0.000 1.370 36 W HN 0.109 nan 8.180 nan 0.000 0.453 37 V N 4.672 124.912 119.914 0.544 0.000 2.448 37 V HA 0.515 4.632 4.120 -0.004 0.000 0.295 37 V C -0.015 176.333 176.094 0.425 0.000 1.025 37 V CA -1.117 61.455 62.300 0.454 0.000 0.859 37 V CB 1.414 33.545 31.823 0.514 0.000 0.988 37 V HN 0.553 nan 8.190 nan 0.000 0.431 38 R N 3.924 124.520 120.500 0.160 0.000 2.598 38 R HA 0.728 5.065 4.340 -0.004 0.000 0.279 38 R C -0.641 175.651 176.300 -0.015 0.000 0.984 38 R CA -0.640 55.358 56.100 -0.170 0.000 0.999 38 R CB 1.637 31.599 30.300 -0.562 0.000 1.114 38 R HN 0.705 nan 8.270 nan 0.000 0.493 39 Q N 2.936 122.707 119.800 -0.048 0.000 2.878 39 Q HA 0.338 4.675 4.340 -0.004 0.000 0.232 39 Q C -1.323 174.679 176.000 0.003 0.000 0.893 39 Q CA -0.534 55.300 55.803 0.051 0.000 0.742 39 Q CB 1.714 30.584 28.738 0.219 0.000 1.354 39 Q HN 0.900 nan 8.270 nan 0.000 0.466 40 A N 4.217 127.027 122.820 -0.017 0.000 2.555 40 A HA 0.285 4.602 4.320 -0.004 0.000 0.233 40 A C -2.210 175.393 177.584 0.031 0.000 1.060 40 A CA -0.612 51.427 52.037 0.004 0.000 0.759 40 A CB -0.310 18.698 19.000 0.013 0.000 0.995 40 A HN 0.554 nan 8.150 nan 0.000 0.506 41 P HA 0.168 nan 4.420 nan 0.000 0.260 41 P C 1.007 178.335 177.300 0.047 0.000 1.185 41 P CA 1.956 65.089 63.100 0.055 0.000 0.763 41 P CB 0.283 32.022 31.700 0.065 0.000 0.776 42 G N 1.597 110.426 108.800 0.048 0.000 2.180 42 G HA2 -0.256 3.702 3.960 -0.004 0.000 0.263 42 G HA3 -0.256 3.702 3.960 -0.004 0.000 0.263 42 G C 0.369 175.286 174.900 0.029 0.000 0.989 42 G CA 0.309 45.432 45.100 0.039 0.000 0.692 42 G HN 0.458 nan 8.290 nan 0.000 0.526 43 K N -0.169 120.248 120.400 0.028 0.000 2.450 43 K HA 0.731 5.049 4.320 -0.004 0.000 0.248 43 K C 0.932 177.542 176.600 0.015 0.000 1.056 43 K CA -0.011 56.289 56.287 0.021 0.000 0.974 43 K CB 0.363 32.877 32.500 0.023 0.000 1.334 43 K HN 0.335 nan 8.250 nan 0.000 0.516 44 G N 0.130 108.937 108.800 0.012 0.000 2.477 44 G HA2 0.450 4.407 3.960 -0.004 0.000 0.304 44 G HA3 0.450 4.407 3.960 -0.004 0.000 0.304 44 G C -0.332 174.574 174.900 0.011 0.000 1.175 44 G CA -0.729 44.373 45.100 0.003 0.000 0.907 44 G HN 0.302 nan 8.290 nan 0.000 0.509 45 L N 0.373 121.593 121.223 -0.004 0.000 2.499 45 L HA 0.220 4.557 4.340 -0.004 0.000 0.273 45 L C 0.599 177.509 176.870 0.066 0.000 1.195 45 L CA 0.328 55.178 54.840 0.018 0.000 0.882 45 L CB 0.728 42.770 42.059 -0.028 0.000 1.133 45 L HN 0.574 nan 8.230 nan 0.000 0.483 46 E N 3.174 123.434 120.200 0.101 0.000 2.224 46 E HA 0.129 4.476 4.350 -0.004 0.000 0.265 46 E C -1.419 175.310 176.600 0.216 0.000 0.878 46 E CA -0.857 55.622 56.400 0.132 0.000 0.759 46 E CB 1.227 30.972 29.700 0.075 0.000 1.164 46 E HN 0.454 nan 8.360 nan 0.000 0.414 47 W N 5.260 126.601 121.300 0.067 0.000 2.216 47 W HA 0.181 4.839 4.660 -0.002 0.000 0.326 47 W C -0.294 176.308 176.519 0.140 0.000 1.319 47 W CA 0.003 57.409 57.345 0.101 0.000 1.213 47 W CB 1.027 30.522 29.460 0.058 0.000 1.171 47 W HN 0.418 nan 8.180 nan 0.000 0.557 48 V N 4.011 123.635 119.914 -0.484 0.000 2.870 48 V HA 0.552 4.669 4.120 -0.004 0.000 0.232 48 V C 0.499 176.108 176.094 -0.808 0.000 1.161 48 V CA 0.792 62.852 62.300 -0.400 0.000 1.204 48 V CB -0.385 31.449 31.823 0.019 0.000 1.003 48 V HN 0.681 nan 8.190 nan 0.000 0.499 49 A N 0.019 122.374 122.820 -0.775 0.000 2.604 49 A HA 0.767 5.084 4.320 -0.004 0.000 0.295 49 A C -2.244 175.277 177.584 -0.105 0.000 1.067 49 A CA -0.320 51.401 52.037 -0.527 0.000 0.683 49 A CB 1.897 20.839 19.000 -0.097 0.000 1.281 49 A HN 0.323 nan 8.150 nan 0.000 0.407 50 L N 1.937 123.211 121.223 0.084 0.000 2.409 50 L HA 0.844 5.181 4.340 -0.004 0.000 0.272 50 L C -0.895 176.026 176.870 0.086 0.000 0.980 50 L CA -0.320 54.573 54.840 0.089 0.000 0.826 50 L CB 1.224 43.418 42.059 0.226 0.000 1.268 50 L HN 0.882 nan 8.230 nan 0.000 0.407 51 I N 2.124 122.689 120.570 -0.008 0.000 3.786 51 I HA 0.436 4.603 4.170 -0.004 0.000 0.267 51 I C 0.316 176.439 176.117 0.010 0.000 1.209 51 I CA -0.431 60.892 61.300 0.037 0.000 1.157 51 I CB 1.744 39.779 38.000 0.059 0.000 1.399 51 I HN 0.855 nan 8.210 nan 0.000 0.502 52 D N 0.013 120.395 120.400 -0.030 0.000 2.144 52 D HA -0.148 4.489 4.640 -0.004 0.000 0.207 52 D C 1.136 177.432 176.300 -0.008 0.000 0.970 52 D CA 1.207 55.175 54.000 -0.053 0.000 0.853 52 D CB -0.757 40.009 40.800 -0.056 0.000 1.007 52 D HN 0.600 nan 8.370 nan 0.000 0.469 53 D N -0.624 119.785 120.400 0.015 0.000 2.355 53 D HA 0.139 4.777 4.640 -0.004 0.000 0.218 53 D C 1.635 177.959 176.300 0.041 0.000 1.004 53 D CA 0.750 54.770 54.000 0.032 0.000 0.880 53 D CB -0.381 40.432 40.800 0.022 0.000 0.911 53 D HN 0.455 nan 8.370 nan 0.000 0.528 54 G N 0.346 109.169 108.800 0.038 0.000 2.147 54 G HA2 -0.319 3.638 3.960 -0.004 0.000 0.244 54 G HA3 -0.319 3.638 3.960 -0.004 0.000 0.244 54 G C 0.702 175.629 174.900 0.045 0.000 1.005 54 G CA 0.474 45.606 45.100 0.054 0.000 0.713 54 G HN 0.384 nan 8.290 nan 0.000 0.515 55 M N -0.867 118.749 119.600 0.027 0.000 2.371 55 M HA 0.235 4.712 4.480 -0.004 0.000 0.246 55 M C 1.069 177.363 176.300 -0.009 0.000 1.103 55 M CA 0.423 55.731 55.300 0.014 0.000 1.010 55 M CB 0.476 33.082 32.600 0.010 0.000 1.457 55 M HN 0.157 nan 8.290 nan 0.000 0.486 56 R N 1.158 121.650 120.500 -0.012 0.000 2.451 56 R HA 0.449 4.786 4.340 -0.004 0.000 0.307 56 R C -1.056 175.189 176.300 -0.092 0.000 0.965 56 R CA -0.423 55.630 56.100 -0.078 0.000 0.865 56 R CB 1.733 32.008 30.300 -0.041 0.000 1.174 56 R HN 0.040 nan 8.270 nan 0.000 0.455 57 K N 3.158 123.439 120.400 -0.199 0.000 2.376 57 K HA 0.365 4.682 4.320 -0.004 0.000 0.257 57 K C -1.199 175.193 176.600 -0.347 0.000 0.939 57 K CA -0.660 55.513 56.287 -0.190 0.000 0.809 57 K CB 1.981 34.395 32.500 -0.145 0.000 1.121 57 K HN 0.400 nan 8.250 nan 0.000 0.425 58 Y N 1.134 121.345 120.300 -0.148 0.000 2.352 58 Y HA 0.325 4.873 4.550 -0.004 0.000 0.339 58 Y C 0.096 175.858 175.900 -0.231 0.000 0.992 58 Y CA -0.911 57.177 58.100 -0.020 0.000 1.100 58 Y CB 1.281 39.884 38.460 0.237 0.000 1.192 58 Y HN 0.545 nan 8.280 nan 0.000 0.458 59 H N -0.481 118.703 119.070 0.190 0.000 2.621 59 H HA 0.352 4.905 4.556 -0.004 0.000 0.360 59 H C -0.563 174.767 175.328 0.002 0.000 1.163 59 H CA -1.005 55.032 56.048 -0.018 0.000 1.194 59 H CB 1.789 31.543 29.762 -0.014 0.000 1.649 59 H HN 0.560 nan 8.280 nan 0.000 0.532 60 S N 0.789 116.444 115.700 -0.076 0.000 2.510 60 S HA -0.044 4.423 4.470 -0.004 0.000 0.279 60 S C 0.700 175.303 174.600 0.005 0.000 1.284 60 S CA -0.680 57.557 58.200 0.061 0.000 1.059 60 S CB 0.169 63.350 63.200 -0.031 0.000 0.901 60 S HN 0.594 nan 8.310 nan 0.000 0.491 61 D N 3.087 123.492 120.400 0.009 0.000 2.221 61 D HA -0.102 4.536 4.640 -0.004 0.000 0.204 61 D C 1.741 177.722 176.300 -0.532 0.000 0.982 61 D CA 1.497 55.401 54.000 -0.160 0.000 0.857 61 D CB -0.230 40.508 40.800 -0.103 0.000 0.934 61 D HN 0.682 nan 8.370 nan 0.000 0.475 62 S N -0.623 114.796 115.700 -0.468 0.000 2.603 62 S HA 0.058 4.526 4.470 -0.004 0.000 0.220 62 S C 1.556 175.774 174.600 -0.637 0.000 0.967 62 S CA -0.016 57.751 58.200 -0.722 0.000 0.920 62 S CB 0.130 63.146 63.200 -0.307 0.000 0.773 62 S HN 0.034 nan 8.310 nan 0.000 0.529 63 M N -0.267 119.098 119.600 -0.391 0.000 2.502 63 M HA 0.261 4.739 4.480 -0.004 0.000 0.243 63 M C -0.292 176.004 176.300 -0.008 0.000 1.130 63 M CA -0.225 54.990 55.300 -0.143 0.000 1.055 63 M CB -1.455 31.110 32.600 -0.058 0.000 1.457 63 M HN 0.566 nan 8.290 nan 0.000 0.488 64 W N 1.127 122.440 121.300 0.021 0.000 5.271 64 W HA -0.215 4.443 4.660 -0.004 0.000 0.364 64 W C 1.236 177.739 176.519 -0.026 0.000 1.342 64 W CA 0.284 57.633 57.345 0.006 0.000 0.899 64 W CB -2.665 26.799 29.460 0.007 0.000 2.450 64 W HN 0.609 nan 8.180 nan 0.000 1.508 65 G N -0.250 108.587 108.800 0.062 0.000 2.356 65 G HA2 -0.375 3.582 3.960 -0.004 0.000 0.296 65 G HA3 -0.375 3.582 3.960 -0.004 0.000 0.296 65 G C 1.006 175.880 174.900 -0.044 0.000 1.022 65 G CA 0.365 45.430 45.100 -0.059 0.000 0.961 65 G HN 0.560 nan 8.290 nan 0.000 0.510 66 R N -1.228 119.268 120.500 -0.007 0.000 2.265 66 R HA 0.244 4.582 4.340 -0.004 0.000 0.194 66 R C 1.344 177.609 176.300 -0.058 0.000 0.931 66 R CA 0.970 57.068 56.100 -0.004 0.000 1.032 66 R CB 0.498 30.831 30.300 0.056 0.000 0.980 66 R HN 0.714 nan 8.270 nan 0.000 0.497 67 V N -1.303 118.553 119.914 -0.097 0.000 2.667 67 V HA 0.579 4.697 4.120 -0.004 0.000 0.308 67 V C -0.435 175.564 176.094 -0.158 0.000 1.048 67 V CA -0.596 61.643 62.300 -0.103 0.000 0.928 67 V CB 2.080 33.870 31.823 -0.055 0.000 1.004 67 V HN -0.124 nan 8.190 nan 0.000 0.444 68 T N 5.814 120.335 114.554 -0.056 0.000 2.890 68 T HA 0.529 4.876 4.350 -0.004 0.000 0.295 68 T C -0.472 174.327 174.700 0.165 0.000 0.993 68 T CA -0.076 62.062 62.100 0.064 0.000 0.979 68 T CB 1.299 70.172 68.868 0.008 0.000 0.967 68 T HN 0.894 nan 8.240 nan 0.000 0.441 69 I N 3.713 124.482 120.570 0.331 0.000 2.385 69 I HA 0.655 4.823 4.170 -0.004 0.000 0.294 69 I C -0.031 176.239 176.117 0.255 0.000 0.988 69 I CA 0.086 61.555 61.300 0.282 0.000 1.265 69 I CB 0.682 38.861 38.000 0.297 0.000 1.388 69 I HN 0.829 nan 8.210 nan 0.000 0.480 70 S N 7.049 122.934 115.700 0.309 0.000 2.671 70 S HA 0.776 5.243 4.470 -0.004 0.000 0.277 70 S C -1.012 173.824 174.600 0.393 0.000 1.165 70 S CA -1.061 57.313 58.200 0.289 0.000 0.822 70 S CB 2.148 65.483 63.200 0.225 0.000 1.150 70 S HN 0.879 nan 8.310 nan 0.000 0.479 71 R N -0.221 120.493 120.500 0.357 0.000 2.643 71 R HA 0.650 4.988 4.340 -0.004 0.000 0.269 71 R C -2.422 174.088 176.300 0.350 0.000 1.037 71 R CA -0.671 55.651 56.100 0.372 0.000 0.894 71 R CB 1.393 31.889 30.300 0.327 0.000 1.238 71 R HN 0.560 nan 8.270 nan 0.000 0.459 72 D N 1.287 121.891 120.400 0.339 0.000 2.464 72 D HA 0.239 4.876 4.640 -0.004 0.000 0.243 72 D C -0.259 176.163 176.300 0.204 0.000 1.104 72 D CA -0.549 53.606 54.000 0.258 0.000 0.883 72 D CB 1.119 42.089 40.800 0.284 0.000 1.050 72 D HN 0.509 nan 8.370 nan 0.000 0.524 73 N N 0.802 119.653 118.700 0.251 0.000 2.520 73 N HA -0.129 4.608 4.740 -0.004 0.000 0.185 73 N C 1.544 177.153 175.510 0.165 0.000 1.068 73 N CA 0.492 53.730 53.050 0.313 0.000 0.911 73 N CB 0.127 38.784 38.487 0.284 0.000 0.961 73 N HN 0.423 nan 8.380 nan 0.000 0.446 74 S N -0.465 115.291 115.700 0.094 0.000 2.603 74 S HA 0.131 4.598 4.470 -0.004 0.000 0.220 74 S C 1.127 175.736 174.600 0.016 0.000 0.967 74 S CA 0.339 58.567 58.200 0.047 0.000 0.920 74 S CB 0.142 63.364 63.200 0.037 0.000 0.773 74 S HN 0.180 nan 8.310 nan 0.000 0.529 75 K N 0.317 120.711 120.400 -0.011 0.000 2.477 75 K HA 0.259 4.577 4.320 -0.004 0.000 0.208 75 K C -0.569 175.885 176.600 -0.242 0.000 1.117 75 K CA -0.220 56.022 56.287 -0.076 0.000 1.039 75 K CB 0.259 32.748 32.500 -0.018 0.000 0.937 75 K HN 0.158 nan 8.250 nan 0.000 0.570 76 N N 1.821 120.304 118.700 -0.362 0.000 2.725 76 N HA -0.135 4.603 4.740 -0.004 0.000 0.251 76 N C -1.370 173.372 175.510 -1.279 0.000 1.031 76 N CA 1.276 53.731 53.050 -0.992 0.000 0.720 76 N CB -1.142 36.969 38.487 -0.626 0.000 0.930 76 N HN 0.140 nan 8.380 nan 0.000 0.543 77 T N 0.042 114.059 114.554 -0.894 0.000 2.876 77 T HA 0.666 5.013 4.350 -0.004 0.000 0.289 77 T C -0.460 174.015 174.700 -0.375 0.000 1.014 77 T CA -0.648 61.083 62.100 -0.616 0.000 0.986 77 T CB 2.290 70.860 68.868 -0.497 0.000 1.021 77 T HN 0.199 nan 8.240 nan 0.000 0.458 78 L N 3.013 124.049 121.223 -0.311 0.000 2.365 78 L HA 0.743 5.081 4.340 -0.004 0.000 0.273 78 L C -1.844 175.000 176.870 -0.044 0.000 1.000 78 L CA -0.490 54.332 54.840 -0.031 0.000 0.819 78 L CB 0.998 43.108 42.059 0.084 0.000 1.284 78 L HN 0.632 nan 8.230 nan 0.000 0.418 79 Y N 4.445 125.004 120.300 0.431 0.000 2.587 79 Y HA 0.777 5.324 4.550 -0.004 0.000 0.337 79 Y C -0.872 175.228 175.900 0.333 0.000 1.065 79 Y CA -0.928 57.390 58.100 0.363 0.000 1.126 79 Y CB 1.948 40.505 38.460 0.162 0.000 1.279 79 Y HN 0.552 nan 8.280 nan 0.000 0.489 80 L N 1.941 123.186 121.223 0.037 0.000 2.476 80 L HA 0.467 4.805 4.340 -0.004 0.000 0.269 80 L C -1.297 175.405 176.870 -0.281 0.000 0.965 80 L CA -0.439 54.173 54.840 -0.381 0.000 0.845 80 L CB 2.024 43.266 42.059 -1.363 0.000 1.259 80 L HN 0.747 nan 8.230 nan 0.000 0.403 81 Q N 4.274 123.976 119.800 -0.163 0.000 2.312 81 Q HA 0.875 5.212 4.340 -0.004 0.000 0.263 81 Q C -1.875 174.037 176.000 -0.148 0.000 0.995 81 Q CA -0.570 55.149 55.803 -0.140 0.000 0.853 81 Q CB 1.666 30.355 28.738 -0.081 0.000 1.300 81 Q HN 0.807 nan 8.270 nan 0.000 0.448 82 L N 2.013 123.233 121.223 -0.006 0.000 2.710 82 L HA 0.571 4.908 4.340 -0.004 0.000 0.260 82 L C -1.393 175.487 176.870 0.018 0.000 0.993 82 L CA -0.821 54.023 54.840 0.006 0.000 0.877 82 L CB 2.653 44.710 42.059 -0.003 0.000 1.461 82 L HN 0.585 nan 8.230 nan 0.000 0.413 83 K N -0.087 120.335 120.400 0.036 0.000 2.443 83 K HA 0.450 4.767 4.320 -0.004 0.000 0.251 83 K C 0.199 176.824 176.600 0.042 0.000 0.972 83 K CA -0.897 55.410 56.287 0.035 0.000 0.833 83 K CB 2.588 35.115 32.500 0.045 0.000 1.317 83 K HN 0.219 nan 8.250 nan 0.000 0.441 84 V N 1.464 121.395 119.914 0.028 0.000 2.720 84 V HA -0.189 3.928 4.120 -0.004 0.000 0.256 84 V C 1.075 177.194 176.094 0.042 0.000 1.082 84 V CA 1.759 64.076 62.300 0.028 0.000 1.101 84 V CB -0.686 31.139 31.823 0.004 0.000 0.693 84 V HN 0.703 nan 8.190 nan 0.000 0.479 85 E N -0.291 119.938 120.200 0.049 0.000 2.482 85 E HA -0.095 4.253 4.350 -0.004 0.000 0.196 85 E C 1.446 178.095 176.600 0.083 0.000 1.047 85 E CA 0.463 56.899 56.400 0.059 0.000 0.869 85 E CB -0.179 29.559 29.700 0.064 0.000 0.836 85 E HN 0.528 nan 8.360 nan 0.000 0.520 86 D N 0.328 120.788 120.400 0.101 0.000 2.340 86 D HA -0.009 4.628 4.640 -0.004 0.000 0.220 86 D C -0.086 176.333 176.300 0.198 0.000 1.039 86 D CA 0.404 54.497 54.000 0.154 0.000 0.866 86 D CB 0.133 41.022 40.800 0.148 0.000 0.913 86 D HN 0.045 nan 8.370 nan 0.000 0.523 87 T N 1.416 116.052 114.554 0.136 0.000 2.867 87 T HA 0.419 4.766 4.350 -0.004 0.000 0.297 87 T C 0.261 175.026 174.700 0.107 0.000 0.989 87 T CA 0.072 62.255 62.100 0.139 0.000 1.159 87 T CB 1.011 69.936 68.868 0.095 0.000 0.928 87 T HN 0.152 nan 8.240 nan 0.000 0.538 88 A N 4.007 126.901 122.820 0.123 0.000 2.410 88 A HA 0.626 4.943 4.320 -0.004 0.000 0.300 88 A C -1.393 176.187 177.584 -0.007 0.000 1.077 88 A CA -0.929 51.098 52.037 -0.016 0.000 0.610 88 A CB 0.873 19.744 19.000 -0.216 0.000 1.371 88 A HN 0.560 nan 8.150 nan 0.000 0.510 89 M N 0.565 120.109 119.600 -0.093 0.000 2.233 89 M HA 0.472 4.949 4.480 -0.004 0.000 0.355 89 M C -1.540 174.605 176.300 -0.258 0.000 1.191 89 M CA 0.256 55.484 55.300 -0.119 0.000 1.101 89 M CB 0.028 32.548 32.600 -0.133 0.000 1.592 89 M HN 0.521 nan 8.290 nan 0.000 0.461 90 F N 3.184 123.070 119.950 -0.107 0.000 2.366 90 F HA 0.439 4.964 4.527 -0.004 0.000 0.366 90 F C -0.464 175.433 175.800 0.162 0.000 1.096 90 F CA -0.332 57.732 58.000 0.106 0.000 1.060 90 F CB 0.637 39.689 39.000 0.087 0.000 1.282 90 F HN 0.363 nan 8.300 nan 0.000 0.450 91 F N 1.866 122.117 119.950 0.503 0.000 2.371 91 F HA 0.437 4.962 4.527 -0.003 0.000 0.329 91 F C 0.404 176.390 175.800 0.310 0.000 1.107 91 F CA -0.718 57.540 58.000 0.431 0.000 1.137 91 F CB 0.979 40.259 39.000 0.467 0.000 1.214 91 F HN 0.282 nan 8.300 nan 0.000 0.536 92 c N 3.101 121.844 118.600 0.237 0.000 2.319 92 c HA 0.888 5.455 4.570 -0.004 0.000 0.323 92 c C -0.484 173.516 174.090 -0.151 0.000 1.277 92 c CA -0.390 55.777 56.329 -0.270 0.000 1.517 92 c CB -1.023 41.256 42.510 -0.386 0.000 2.206 92 c HN 0.847 nan 8.230 nan 0.000 0.486 93 A N 6.361 128.996 122.820 -0.308 0.000 2.353 93 A HA 0.712 5.029 4.320 -0.004 0.000 0.299 93 A C -0.439 176.928 177.584 -0.362 0.000 1.089 93 A CA -0.577 51.131 52.037 -0.549 0.000 0.736 93 A CB 0.714 19.077 19.000 -1.062 0.000 1.195 93 A HN 0.961 nan 8.150 nan 0.000 0.447 94 R N 1.354 121.623 120.500 -0.385 0.000 2.491 94 R HA 0.244 4.581 4.340 -0.004 0.000 0.283 94 R C -0.468 175.694 176.300 -0.230 0.000 1.072 94 R CA -0.135 55.785 56.100 -0.301 0.000 1.048 94 R CB 0.550 30.562 30.300 -0.480 0.000 0.983 94 R HN 0.679 nan 8.270 nan 0.000 0.450 95 E N 3.354 123.505 120.200 -0.082 0.000 2.052 95 E HA 0.227 4.574 4.350 -0.004 0.000 0.283 95 E C -0.837 175.750 176.600 -0.021 0.000 1.071 95 E CA -0.242 56.166 56.400 0.013 0.000 0.851 95 E CB 1.025 30.767 29.700 0.070 0.000 1.066 95 E HN 0.646 nan 8.360 nan 0.000 0.396 96 A N 3.433 126.211 122.820 -0.069 0.000 2.586 96 A HA 0.492 4.809 4.320 -0.004 0.000 0.231 96 A C 0.709 178.326 177.584 0.055 0.000 1.055 96 A CA 0.835 52.852 52.037 -0.035 0.000 0.756 96 A CB -0.006 18.956 19.000 -0.063 0.000 0.988 96 A HN 0.786 nan 8.150 nan 0.000 0.509 97 G N -1.122 107.753 108.800 0.124 0.000 2.451 97 G HA2 0.776 4.733 3.960 -0.004 0.000 0.292 97 G HA3 0.776 4.733 3.960 -0.004 0.000 0.292 97 G C -0.454 174.476 174.900 0.049 0.000 1.427 97 G CA 0.270 45.410 45.100 0.067 0.000 0.792 97 G HN 2.319 nan 8.290 nan 0.000 0.498 98 G N -1.482 107.300 108.800 -0.030 0.000 2.315 98 G HA2 0.527 4.484 3.960 -0.004 0.000 0.294 98 G HA3 0.527 4.484 3.960 -0.004 0.000 0.294 98 G C -2.891 171.981 174.900 -0.047 0.000 1.300 98 G CA -0.088 44.985 45.100 -0.045 0.000 0.843 98 G HN 0.511 nan 8.290 nan 0.000 0.527 99 P HA 0.076 nan 4.420 nan 0.000 0.278 99 P C 0.368 177.653 177.300 -0.024 0.000 1.366 99 P CA 0.613 63.693 63.100 -0.033 0.000 0.750 99 P CB -0.323 31.362 31.700 -0.025 0.000 1.271 100 M N 0.665 120.173 119.600 -0.153 0.000 2.105 100 M HA 0.092 4.570 4.480 -0.004 0.000 0.350 100 M C 1.014 177.172 176.300 -0.237 0.000 1.308 100 M CA -0.041 55.077 55.300 -0.304 0.000 1.108 100 M CB 0.846 33.080 32.600 -0.609 0.000 1.622 100 M HN -0.153 nan 8.290 nan 0.000 0.468 101 D N 1.464 121.704 120.400 -0.267 0.000 2.338 101 D HA 0.068 4.705 4.640 -0.004 0.000 0.208 101 D C 0.042 176.239 176.300 -0.171 0.000 0.997 101 D CA 0.441 54.345 54.000 -0.161 0.000 0.880 101 D CB 0.325 41.022 40.800 -0.173 0.000 0.980 101 D HN 0.320 nan 8.370 nan 0.000 0.509 102 V N 0.673 120.372 119.914 -0.359 0.000 2.588 102 V HA 0.448 4.566 4.120 -0.004 0.000 0.304 102 V C -1.230 174.657 176.094 -0.345 0.000 1.042 102 V CA -0.930 61.216 62.300 -0.257 0.000 0.877 102 V CB 1.692 33.316 31.823 -0.331 0.000 0.996 102 V HN 0.056 nan 8.190 nan 0.000 0.425 103 W N 1.811 123.090 121.300 -0.035 0.000 2.719 103 W HA 0.802 5.459 4.660 -0.006 0.000 0.352 103 W C 0.475 177.040 176.519 0.077 0.000 1.085 103 W CA -0.591 56.769 57.345 0.026 0.000 1.187 103 W CB 1.858 31.326 29.460 0.013 0.000 1.417 103 W HN 0.748 nan 8.180 nan 0.000 0.557 104 G N 0.610 109.649 108.800 0.398 0.000 2.454 104 G HA2 0.549 4.507 3.960 -0.004 0.000 0.329 104 G HA3 0.549 4.507 3.960 -0.004 0.000 0.329 104 G C -1.073 174.064 174.900 0.394 0.000 1.177 104 G CA -1.189 44.088 45.100 0.296 0.000 0.951 104 G HN 0.360 nan 8.290 nan 0.000 0.485 105 K N 1.632 122.184 120.400 0.253 0.000 2.278 105 K HA 0.299 4.616 4.320 -0.004 0.000 0.289 105 K C 0.751 177.376 176.600 0.042 0.000 1.080 105 K CA -0.262 56.158 56.287 0.222 0.000 0.934 105 K CB 0.530 33.115 32.500 0.142 0.000 1.093 105 K HN 0.551 nan 8.250 nan 0.000 0.459 106 G N 2.660 111.278 108.800 -0.303 0.000 2.241 106 G HA2 -0.157 3.801 3.960 -0.004 0.000 0.235 106 G HA3 -0.157 3.801 3.960 -0.004 0.000 0.235 106 G C -0.176 174.582 174.900 -0.237 0.000 1.127 106 G CA -0.045 44.639 45.100 -0.692 0.000 0.867 106 G HN 0.617 nan 8.290 nan 0.000 0.473 107 T N 0.371 114.896 114.554 -0.048 0.000 2.909 107 T HA 0.506 4.853 4.350 -0.004 0.000 0.289 107 T C 0.618 175.350 174.700 0.053 0.000 1.005 107 T CA 0.039 62.156 62.100 0.027 0.000 1.084 107 T CB 0.948 69.864 68.868 0.082 0.000 0.975 107 T HN 0.666 nan 8.240 nan 0.000 0.509 108 T N 3.027 117.614 114.554 0.055 0.000 2.829 108 T HA 0.611 4.958 4.350 -0.004 0.000 0.282 108 T C -1.070 173.698 174.700 0.114 0.000 0.990 108 T CA -0.592 61.560 62.100 0.087 0.000 1.028 108 T CB 0.512 69.415 68.868 0.058 0.000 0.951 108 T HN 0.374 nan 8.240 nan 0.000 0.460 109 V N 5.306 125.325 119.914 0.176 0.000 2.443 109 V HA 0.451 4.568 4.120 -0.004 0.000 0.293 109 V C -0.013 176.171 176.094 0.150 0.000 1.021 109 V CA -0.763 61.624 62.300 0.144 0.000 0.848 109 V CB 1.931 33.834 31.823 0.134 0.000 0.998 109 V HN 1.046 nan 8.190 nan 0.000 0.424 110 T N 4.475 119.101 114.554 0.120 0.000 2.770 110 T HA 0.536 4.883 4.350 -0.004 0.000 0.283 110 T C -0.330 174.444 174.700 0.123 0.000 0.988 110 T CA -0.387 61.792 62.100 0.132 0.000 0.957 110 T CB 1.645 70.605 68.868 0.154 0.000 0.930 110 T HN 0.299 nan 8.240 nan 0.000 0.443 111 V N 3.381 123.359 119.914 0.106 0.000 2.347 111 V HA 0.754 4.871 4.120 -0.004 0.000 0.280 111 V C 0.035 176.173 176.094 0.073 0.000 1.021 111 V CA -0.269 62.079 62.300 0.080 0.000 0.847 111 V CB 1.260 33.118 31.823 0.059 0.000 0.990 111 V HN 0.936 nan 8.190 nan 0.000 0.444 112 S N 2.594 118.338 115.700 0.074 0.000 2.542 112 S HA 0.326 4.793 4.470 -0.004 0.000 0.276 112 S C 0.666 175.232 174.600 -0.057 0.000 1.148 112 S CA 0.098 58.310 58.200 0.020 0.000 0.886 112 S CB 2.055 65.315 63.200 0.100 0.000 1.109 112 S HN 0.851 nan 8.310 nan 0.000 0.458 113 S N 2.353 117.981 115.700 -0.121 0.000 2.528 113 S HA 0.384 4.852 4.470 -0.004 0.000 0.219 113 S C 0.974 175.423 174.600 -0.251 0.000 0.985 113 S CA 0.302 58.420 58.200 -0.138 0.000 0.914 113 S CB -0.292 62.849 63.200 -0.098 0.000 0.776 113 S HN 1.219 nan 8.310 nan 0.000 0.526 114 A N 2.701 125.248 122.820 -0.455 0.000 2.540 114 A HA 0.476 4.793 4.320 -0.004 0.000 0.239 114 A C 0.725 177.886 177.584 -0.706 0.000 1.061 114 A CA 0.021 51.654 52.037 -0.673 0.000 0.758 114 A CB -0.089 18.297 19.000 -1.023 0.000 0.991 114 A HN 0.682 nan 8.150 nan 0.000 0.502 115 S N 1.691 117.183 115.700 -0.346 0.000 2.654 115 S HA 0.554 5.021 4.470 -0.004 0.000 0.283 115 S C 0.175 174.786 174.600 0.019 0.000 1.180 115 S CA -0.358 57.766 58.200 -0.127 0.000 1.021 115 S CB 0.701 63.876 63.200 -0.043 0.000 1.018 115 S HN 0.796 nan 8.310 nan 0.000 0.532 116 T N 2.386 117.062 114.554 0.204 0.000 2.819 116 T HA 0.068 4.416 4.350 -0.004 0.000 0.282 116 T C -0.057 174.796 174.700 0.255 0.000 1.013 116 T CA 0.671 62.970 62.100 0.331 0.000 1.159 116 T CB -0.450 68.559 68.868 0.235 0.000 1.007 116 T HN 0.691 nan 8.240 nan 0.000 0.514 117 K N 1.868 122.475 120.400 0.344 0.000 2.513 117 K HA 0.537 4.854 4.320 -0.004 0.000 0.251 117 K C 0.216 176.953 176.600 0.228 0.000 0.939 117 K CA -0.741 55.685 56.287 0.232 0.000 0.793 117 K CB 1.605 34.203 32.500 0.165 0.000 1.241 117 K HN 0.700 nan 8.250 nan 0.000 0.431 118 G N 3.535 112.425 108.800 0.150 0.000 2.527 118 G HA2 0.334 4.291 3.960 -0.004 0.000 0.248 118 G HA3 0.334 4.291 3.960 -0.004 0.000 0.248 118 G C -2.522 172.364 174.900 -0.024 0.000 1.231 118 G CA -1.029 44.108 45.100 0.063 0.000 0.838 118 G HN 0.376 nan 8.290 nan 0.000 0.570 119 P HA 0.280 nan 4.420 nan 0.000 0.274 119 P C -0.412 176.874 177.300 -0.023 0.000 1.246 119 P CA -0.359 62.725 63.100 -0.027 0.000 0.795 119 P CB 1.152 32.773 31.700 -0.131 0.000 1.006 120 S N 0.089 115.797 115.700 0.014 0.000 2.475 120 S HA 0.469 4.936 4.470 -0.004 0.000 0.298 120 S C -0.502 173.956 174.600 -0.236 0.000 1.119 120 S CA -0.586 57.537 58.200 -0.129 0.000 1.085 120 S CB 0.790 63.988 63.200 -0.004 0.000 1.028 120 S HN 0.110 nan 8.310 nan 0.000 0.489 121 V N 4.346 123.977 119.914 -0.473 0.000 2.378 121 V HA 0.537 4.655 4.120 -0.004 0.000 0.288 121 V C -1.131 174.627 176.094 -0.560 0.000 1.016 121 V CA -0.520 61.572 62.300 -0.347 0.000 0.840 121 V CB 0.327 32.026 31.823 -0.207 0.000 0.994 121 V HN 0.770 nan 8.190 nan 0.000 0.431 122 F N 5.495 125.460 119.950 0.026 0.000 2.546 122 F HA 0.700 5.224 4.527 -0.004 0.000 0.320 122 F C -2.413 173.415 175.800 0.047 0.000 1.076 122 F CA -2.825 55.194 58.000 0.033 0.000 0.928 122 F CB 1.968 40.988 39.000 0.034 0.000 1.189 122 F HN 0.286 nan 8.300 nan 0.000 0.465 123 P HA 0.340 nan 4.420 nan 0.000 0.282 123 P C -0.831 176.571 177.300 0.169 0.000 1.249 123 P CA -0.411 62.791 63.100 0.171 0.000 0.806 123 P CB 0.964 32.746 31.700 0.138 0.000 0.984 124 L N 1.619 122.944 121.223 0.170 0.000 2.494 124 L HA 0.471 4.808 4.340 -0.004 0.000 0.251 124 L C 0.717 177.653 176.870 0.110 0.000 1.119 124 L CA -0.833 54.087 54.840 0.132 0.000 1.026 124 L CB 0.006 42.150 42.059 0.140 0.000 1.370 124 L HN 0.371 nan 8.230 nan 0.000 0.426 125 A N 3.040 125.916 122.820 0.095 0.000 2.498 125 A HA 0.378 4.696 4.320 -0.004 0.000 0.239 125 A C -2.103 175.513 177.584 0.052 0.000 1.068 125 A CA -0.827 51.258 52.037 0.080 0.000 0.766 125 A CB -0.431 18.613 19.000 0.073 0.000 1.003 125 A HN 0.362 nan 8.150 nan 0.000 0.497 126 P HA 0.078 nan 4.420 nan 0.000 0.260 126 P C 0.241 177.552 177.300 0.018 0.000 1.185 126 P CA 0.300 63.408 63.100 0.014 0.000 0.763 126 P CB 0.299 32.005 31.700 0.009 0.000 0.776 127 S N 1.888 117.595 115.700 0.011 0.000 2.559 127 S HA -0.023 4.444 4.470 -0.004 0.000 0.282 127 S C 1.148 175.755 174.600 0.011 0.000 1.336 127 S CA -0.070 58.136 58.200 0.011 0.000 1.037 127 S CB 0.126 63.329 63.200 0.005 0.000 0.853 127 S HN 0.355 nan 8.310 nan 0.000 0.523 128 S N 1.270 116.978 115.700 0.012 0.000 2.515 128 S HA -0.024 4.443 4.470 -0.004 0.000 0.231 128 S C 1.666 176.271 174.600 0.008 0.000 0.987 128 S CA 0.670 58.878 58.200 0.012 0.000 0.936 128 S CB -0.308 62.899 63.200 0.013 0.000 0.766 128 S HN 0.820 nan 8.310 nan 0.000 0.528 129 K N 1.950 122.353 120.400 0.005 0.000 2.057 129 K HA -0.085 4.232 4.320 -0.004 0.000 0.207 129 K C 1.107 177.708 176.600 0.002 0.000 1.049 129 K CA 1.313 57.602 56.287 0.003 0.000 0.931 129 K CB -0.033 32.467 32.500 0.000 0.000 0.714 129 K HN 0.485 nan 8.250 nan 0.000 0.440 134 G N -0.555 108.246 108.800 0.002 0.000 2.545 134 G HA2 0.423 4.380 3.960 -0.004 0.000 0.240 134 G HA3 0.423 4.380 3.960 -0.004 0.000 0.240 134 G C 0.273 175.170 174.900 -0.005 0.000 1.172 134 G CA 0.601 45.700 45.100 -0.002 0.000 0.949 134 G HN 2.607 nan 8.290 nan 0.000 0.574 135 T N -1.747 112.800 114.554 -0.011 0.000 2.841 135 T HA 0.908 5.256 4.350 -0.004 0.000 0.285 135 T C -0.056 174.626 174.700 -0.031 0.000 0.991 135 T CA 0.832 62.920 62.100 -0.021 0.000 0.966 135 T CB 1.651 70.505 68.868 -0.022 0.000 0.962 135 T HN 2.239 nan 8.240 nan 0.000 0.438 136 A N 2.466 125.259 122.820 -0.045 0.000 2.282 136 A HA 0.940 5.257 4.320 -0.004 0.000 0.319 136 A C 0.203 177.732 177.584 -0.091 0.000 1.121 136 A CA -0.829 51.174 52.037 -0.056 0.000 0.836 136 A CB 0.656 19.626 19.000 -0.051 0.000 1.146 136 A HN 1.593 nan 8.150 nan 0.000 0.494 137 A N 1.019 123.793 122.820 -0.077 0.000 2.343 137 A HA 0.691 5.008 4.320 -0.004 0.000 0.308 137 A C -0.836 176.702 177.584 -0.077 0.000 1.092 137 A CA -0.436 51.548 52.037 -0.088 0.000 0.751 137 A CB 0.484 19.457 19.000 -0.045 0.000 1.203 137 A HN 1.926 nan 8.150 nan 0.000 0.452 138 L N 0.191 121.338 121.223 -0.126 0.000 2.434 138 L HA 1.074 5.411 4.340 -0.004 0.000 0.260 138 L C -0.090 176.770 176.870 -0.017 0.000 0.983 138 L CA -0.119 54.687 54.840 -0.057 0.000 0.820 138 L CB 1.638 43.646 42.059 -0.084 0.000 1.361 138 L HN 1.094 nan 8.230 nan 0.000 0.410 139 G N -0.375 108.546 108.800 0.201 0.000 2.682 139 G HA2 0.630 4.587 3.960 -0.004 0.000 0.303 139 G HA3 0.630 4.587 3.960 -0.004 0.000 0.303 139 G C -1.797 173.378 174.900 0.457 0.000 1.341 139 G CA -0.555 44.816 45.100 0.453 0.000 0.784 139 G HN 0.829 nan 8.290 nan 0.000 0.497 140 c N -0.494 118.353 118.600 0.411 0.000 2.507 140 c HA 0.680 5.247 4.570 -0.004 0.000 0.319 140 c C -0.384 173.827 174.090 0.200 0.000 1.208 140 c CA -0.525 55.928 56.329 0.206 0.000 1.619 140 c CB 0.986 43.502 42.510 0.011 0.000 2.230 140 c HN 0.640 nan 8.230 nan 0.000 0.492 141 L N 4.142 125.485 121.223 0.200 0.000 2.360 141 L HA 0.461 4.799 4.340 -0.004 0.000 0.265 141 L C -0.323 176.689 176.870 0.236 0.000 1.066 141 L CA 0.161 55.135 54.840 0.224 0.000 0.929 141 L CB 0.392 42.593 42.059 0.237 0.000 1.306 141 L HN 0.551 nan 8.230 nan 0.000 0.434 142 V N 5.944 125.968 119.914 0.182 0.000 2.352 142 V HA 0.217 4.335 4.120 -0.004 0.000 0.253 142 V C 0.485 176.746 176.094 0.279 0.000 1.083 142 V CA -0.286 62.112 62.300 0.165 0.000 0.993 142 V CB -0.530 31.344 31.823 0.085 0.000 1.111 142 V HN 0.762 nan 8.190 nan 0.000 0.490 143 K N 2.244 122.815 120.400 0.284 0.000 2.281 143 K HA 0.616 4.933 4.320 -0.004 0.000 0.242 143 K C -0.818 175.922 176.600 0.233 0.000 0.971 143 K CA -0.819 55.624 56.287 0.261 0.000 0.834 143 K CB 1.763 34.396 32.500 0.222 0.000 1.181 143 K HN 0.263 nan 8.250 nan 0.000 0.435 144 D N 0.873 121.348 120.400 0.124 0.000 2.848 144 D HA -0.174 4.464 4.640 -0.004 0.000 0.245 144 D C -1.250 175.128 176.300 0.131 0.000 1.122 144 D CA 1.418 55.466 54.000 0.080 0.000 0.769 144 D CB -1.504 39.356 40.800 0.100 0.000 1.025 144 D HN 0.623 nan 8.370 nan 0.000 0.423 145 Y N -1.393 118.967 120.300 0.100 0.000 2.662 145 Y HA 0.846 5.393 4.550 -0.004 0.000 0.335 145 Y C -0.962 175.129 175.900 0.318 0.000 1.066 145 Y CA -1.874 56.241 58.100 0.024 0.000 1.116 145 Y CB 1.598 39.857 38.460 -0.336 0.000 1.308 145 Y HN 0.008 nan 8.280 nan 0.000 0.502 146 F N 1.365 121.540 119.950 0.375 0.000 2.655 146 F HA 0.537 5.061 4.527 -0.005 0.000 0.324 146 F C -3.284 172.772 175.800 0.428 0.000 1.081 146 F CA -1.492 56.748 58.000 0.400 0.000 1.088 146 F CB 1.783 40.927 39.000 0.241 0.000 1.327 146 F HN 0.411 nan 8.300 nan 0.000 0.522 147 P HA 0.341 nan 4.420 nan 0.000 0.304 147 P C -1.024 176.267 177.300 -0.014 0.000 1.310 147 P CA -0.414 62.422 63.100 -0.440 0.000 0.796 147 P CB 0.928 32.263 31.700 -0.608 0.000 1.297 148 E N 0.067 120.091 120.200 -0.293 0.000 2.425 148 E HA 0.167 4.515 4.350 -0.004 0.000 0.258 148 E C -1.938 174.587 176.600 -0.126 0.000 1.151 148 E CA -0.819 55.499 56.400 -0.137 0.000 0.958 148 E CB -0.678 28.838 29.700 -0.307 0.000 0.968 148 E HN 0.402 nan 8.360 nan 0.000 0.451 149 P HA 0.294 nan 4.420 nan 0.000 0.289 149 P C -1.117 176.133 177.300 -0.084 0.000 1.302 149 P CA -0.661 62.395 63.100 -0.072 0.000 0.923 149 P CB 1.135 32.793 31.700 -0.071 0.000 1.238 150 V N 0.663 120.501 119.914 -0.127 0.000 2.513 150 V HA 0.545 4.663 4.120 -0.004 0.000 0.299 150 V C 0.333 176.365 176.094 -0.103 0.000 1.035 150 V CA -0.384 61.806 62.300 -0.182 0.000 0.889 150 V CB 1.594 33.132 31.823 -0.475 0.000 0.988 150 V HN 0.800 nan 8.190 nan 0.000 0.440 151 T N 1.813 116.315 114.554 -0.085 0.000 2.824 151 T HA 0.807 5.154 4.350 -0.004 0.000 0.280 151 T C -0.802 173.860 174.700 -0.064 0.000 0.995 151 T CA -0.650 61.416 62.100 -0.056 0.000 1.009 151 T CB 1.564 70.402 68.868 -0.049 0.000 0.955 151 T HN 0.354 nan 8.240 nan 0.000 0.452 152 V N 3.145 123.035 119.914 -0.040 0.000 2.638 152 V HA 0.754 4.871 4.120 -0.004 0.000 0.306 152 V C 0.112 176.183 176.094 -0.038 0.000 1.052 152 V CA -0.781 61.478 62.300 -0.069 0.000 0.885 152 V CB 1.700 33.497 31.823 -0.043 0.000 0.999 152 V HN 1.290 nan 8.190 nan 0.000 0.424 153 S N 2.381 118.011 115.700 -0.116 0.000 2.745 153 S HA 0.859 5.326 4.470 -0.004 0.000 0.306 153 S C -1.762 172.736 174.600 -0.170 0.000 1.137 153 S CA -0.805 57.381 58.200 -0.022 0.000 0.900 153 S CB 2.044 65.244 63.200 -0.001 0.000 1.176 153 S HN 0.537 nan 8.310 nan 0.000 0.520 154 W N 0.580 121.894 121.300 0.024 0.000 2.781 154 W HA 0.514 5.171 4.660 -0.005 0.000 0.333 154 W C -0.310 176.238 176.519 0.049 0.000 1.047 154 W CA -0.253 57.121 57.345 0.049 0.000 1.236 154 W CB 1.015 30.514 29.460 0.066 0.000 1.394 154 W HN 0.858 nan 8.180 nan 0.000 0.466 155 N N 1.423 120.262 118.700 0.232 0.000 2.681 155 N HA -0.262 4.476 4.740 -0.004 0.000 0.250 155 N C 0.208 175.762 175.510 0.074 0.000 1.133 155 N CA 1.872 55.004 53.050 0.138 0.000 0.732 155 N CB -1.650 36.929 38.487 0.154 0.000 1.107 155 N HN 0.472 nan 8.380 nan 0.000 0.559 156 S N -3.952 111.777 115.700 0.047 0.000 3.576 156 S HA -0.022 4.445 4.470 -0.004 0.000 0.294 156 S C 1.251 175.872 174.600 0.034 0.000 1.224 156 S CA 1.317 59.529 58.200 0.020 0.000 0.866 156 S CB -1.586 61.619 63.200 0.008 0.000 1.017 156 S HN 1.735 nan 8.310 nan 0.000 0.597 157 G N -0.183 108.655 108.800 0.064 0.000 2.213 157 G HA2 -0.039 3.919 3.960 -0.004 0.000 0.226 157 G HA3 -0.039 3.919 3.960 -0.004 0.000 0.226 157 G C 0.870 175.808 174.900 0.063 0.000 0.992 157 G CA 0.895 46.031 45.100 0.060 0.000 0.632 157 G HN 1.699 nan 8.290 nan 0.000 0.511 158 A N -0.758 122.103 122.820 0.068 0.000 2.014 158 A HA 0.561 4.878 4.320 -0.004 0.000 0.218 158 A C 1.170 178.797 177.584 0.072 0.000 1.163 158 A CA 1.642 53.712 52.037 0.056 0.000 0.652 158 A CB 0.025 19.052 19.000 0.045 0.000 0.808 158 A HN 1.230 nan 8.150 nan 0.000 0.449 159 L N 0.967 122.261 121.223 0.118 0.000 2.265 159 L HA 0.472 4.809 4.340 -0.004 0.000 0.289 159 L C 0.936 177.859 176.870 0.088 0.000 1.033 159 L CA 0.915 55.827 54.840 0.120 0.000 0.814 159 L CB 1.295 43.477 42.059 0.205 0.000 1.203 159 L HN 0.339 nan 8.230 nan 0.000 0.423 160 T N -1.092 113.477 114.554 0.024 0.000 3.176 160 T HA 0.226 4.573 4.350 -0.004 0.000 0.259 160 T C 0.753 175.410 174.700 -0.071 0.000 0.978 160 T CA 0.082 62.176 62.100 -0.009 0.000 1.050 160 T CB -0.189 68.677 68.868 -0.003 0.000 1.136 160 T HN 0.405 nan 8.240 nan 0.000 0.465 161 S N 1.108 116.769 115.700 -0.066 0.000 2.562 161 S HA 0.477 4.944 4.470 -0.004 0.000 0.281 161 S C 1.393 175.908 174.600 -0.142 0.000 1.333 161 S CA 0.461 58.605 58.200 -0.094 0.000 1.052 161 S CB 0.280 63.446 63.200 -0.057 0.000 0.884 161 S HN 1.260 nan 8.310 nan 0.000 0.506 162 G N 1.385 110.073 108.800 -0.187 0.000 2.198 162 G HA2 -0.213 3.744 3.960 -0.004 0.000 0.260 162 G HA3 -0.213 3.744 3.960 -0.004 0.000 0.260 162 G C -0.097 174.600 174.900 -0.338 0.000 1.025 162 G CA 0.069 45.044 45.100 -0.209 0.000 0.769 162 G HN 0.680 nan 8.290 nan 0.000 0.507 163 V N 0.744 120.390 119.914 -0.447 0.000 2.398 163 V HA 0.609 4.727 4.120 -0.004 0.000 0.286 163 V C -0.080 175.681 176.094 -0.556 0.000 1.026 163 V CA -0.781 61.273 62.300 -0.410 0.000 0.868 163 V CB 1.464 33.147 31.823 -0.233 0.000 0.982 163 V HN 0.424 nan 8.190 nan 0.000 0.443 164 H N 1.479 120.449 119.070 -0.167 0.000 2.727 164 H HA 0.537 5.091 4.556 -0.004 0.000 0.330 164 H C -0.279 174.919 175.328 -0.216 0.000 0.986 164 H CA -0.393 55.506 56.048 -0.247 0.000 1.251 164 H CB 1.562 31.095 29.762 -0.382 0.000 1.493 164 H HN 0.543 nan 8.280 nan 0.000 0.515 165 T N 4.738 119.244 114.554 -0.080 0.000 2.874 165 T HA 0.252 4.599 4.350 -0.004 0.000 0.321 165 T C 0.013 174.707 174.700 -0.011 0.000 1.075 165 T CA -0.610 61.507 62.100 0.029 0.000 0.966 165 T CB -0.233 68.690 68.868 0.092 0.000 1.001 165 T HN 0.263 nan 8.240 nan 0.000 0.476 166 F N 4.326 124.355 119.950 0.130 0.000 2.485 166 F HA 0.323 4.847 4.527 -0.005 0.000 0.327 166 F C -1.144 174.718 175.800 0.104 0.000 1.203 166 F CA -1.626 56.438 58.000 0.107 0.000 1.295 166 F CB 0.082 39.141 39.000 0.099 0.000 1.191 166 F HN 0.321 nan 8.300 nan 0.000 0.588 167 P HA 0.292 nan 4.420 nan 0.000 0.277 167 P C -1.377 176.058 177.300 0.225 0.000 1.240 167 P CA -0.508 62.719 63.100 0.211 0.000 0.798 167 P CB 0.959 32.761 31.700 0.169 0.000 0.979 168 A N 2.003 124.953 122.820 0.216 0.000 2.363 168 A HA 0.401 4.718 4.320 -0.004 0.000 0.270 168 A C -0.089 177.641 177.584 0.243 0.000 1.121 168 A CA -0.558 51.634 52.037 0.258 0.000 0.800 168 A CB 0.364 19.567 19.000 0.340 0.000 1.052 168 A HN 0.453 nan 8.150 nan 0.000 0.493 169 V N 3.932 123.958 119.914 0.187 0.000 2.539 169 V HA 0.534 4.651 4.120 -0.004 0.000 0.292 169 V C -0.497 175.622 176.094 0.041 0.000 1.045 169 V CA -0.782 61.586 62.300 0.114 0.000 0.945 169 V CB 1.365 33.215 31.823 0.045 0.000 0.993 169 V HN 0.888 nan 8.190 nan 0.000 0.464 170 L N 6.719 127.898 121.223 -0.073 0.000 2.261 170 L HA 0.465 4.802 4.340 -0.004 0.000 0.289 170 L C 0.186 176.940 176.870 -0.193 0.000 1.059 170 L CA 0.580 55.205 54.840 -0.358 0.000 0.816 170 L CB 0.872 42.663 42.059 -0.447 0.000 1.191 170 L HN 0.811 nan 8.230 nan 0.000 0.431 171 Q N 1.905 121.593 119.800 -0.186 0.000 2.249 171 Q HA 0.179 4.516 4.340 -0.004 0.000 0.226 171 Q C 1.270 177.209 176.000 -0.102 0.000 0.983 171 Q CA 0.273 56.011 55.803 -0.109 0.000 0.930 171 Q CB 1.347 30.035 28.738 -0.084 0.000 1.193 171 Q HN 0.813 nan 8.270 nan 0.000 0.508 172 S N 0.422 116.082 115.700 -0.067 0.000 2.392 172 S HA -0.231 4.236 4.470 -0.004 0.000 0.232 172 S C 1.795 176.357 174.600 -0.064 0.000 1.041 172 S CA 2.198 60.365 58.200 -0.055 0.000 1.026 172 S CB -0.418 62.758 63.200 -0.039 0.000 0.845 172 S HN 0.740 nan 8.310 nan 0.000 0.465 173 S N 0.265 115.924 115.700 -0.069 0.000 2.440 173 S HA 0.080 4.547 4.470 -0.004 0.000 0.240 173 S C 1.781 176.326 174.600 -0.091 0.000 1.014 173 S CA 1.412 59.570 58.200 -0.070 0.000 0.980 173 S CB -1.359 61.804 63.200 -0.061 0.000 0.775 173 S HN 1.704 nan 8.310 nan 0.000 0.499 174 G N 0.261 108.993 108.800 -0.113 0.000 2.132 174 G HA2 -0.186 3.772 3.960 -0.004 0.000 0.234 174 G HA3 -0.186 3.772 3.960 -0.004 0.000 0.234 174 G C -0.218 174.613 174.900 -0.116 0.000 0.989 174 G CA 0.243 45.270 45.100 -0.122 0.000 0.676 174 G HN 0.563 nan 8.290 nan 0.000 0.522 175 L N -0.861 120.273 121.223 -0.148 0.000 2.341 175 L HA 0.717 5.054 4.340 -0.004 0.000 0.267 175 L C 0.008 176.697 176.870 -0.301 0.000 1.009 175 L CA -1.635 53.146 54.840 -0.099 0.000 0.819 175 L CB 1.446 43.485 42.059 -0.034 0.000 1.323 175 L HN 0.063 nan 8.230 nan 0.000 0.425 176 Y N -0.025 120.072 120.300 -0.339 0.000 2.334 176 Y HA 0.455 5.002 4.550 -0.005 0.000 0.328 176 Y C 0.292 175.855 175.900 -0.562 0.000 1.130 176 Y CA -0.157 57.600 58.100 -0.571 0.000 1.163 176 Y CB 1.881 39.730 38.460 -1.018 0.000 1.207 176 Y HN 0.429 nan 8.280 nan 0.000 0.471 177 S N 3.361 119.031 115.700 -0.050 0.000 2.568 177 S HA 0.836 5.303 4.470 -0.004 0.000 0.293 177 S C -1.434 173.305 174.600 0.233 0.000 1.089 177 S CA -0.773 57.497 58.200 0.117 0.000 0.945 177 S CB 1.842 65.087 63.200 0.075 0.000 1.077 177 S HN 0.536 nan 8.310 nan 0.000 0.485 178 L N -1.015 120.386 121.223 0.297 0.000 2.671 178 L HA 0.942 5.280 4.340 -0.004 0.000 0.259 178 L C -1.013 176.000 176.870 0.238 0.000 1.021 178 L CA -0.422 54.580 54.840 0.270 0.000 0.871 178 L CB 1.556 43.809 42.059 0.323 0.000 1.472 178 L HN 0.504 nan 8.230 nan 0.000 0.410 179 S N 0.190 116.051 115.700 0.268 0.000 2.570 179 S HA 0.849 5.316 4.470 -0.004 0.000 0.286 179 S C -1.094 173.755 174.600 0.416 0.000 1.099 179 S CA -0.634 57.746 58.200 0.301 0.000 0.913 179 S CB 1.732 65.072 63.200 0.232 0.000 1.085 179 S HN 0.867 nan 8.310 nan 0.000 0.480 180 S N 1.702 117.641 115.700 0.398 0.000 2.733 180 S HA 0.690 5.157 4.470 -0.004 0.000 0.294 180 S C -0.699 174.226 174.600 0.541 0.000 1.149 180 S CA -0.588 57.885 58.200 0.455 0.000 1.034 180 S CB 0.300 63.779 63.200 0.465 0.000 1.015 180 S HN 0.771 nan 8.310 nan 0.000 0.486 181 V N 2.431 122.538 119.914 0.322 0.000 3.113 181 V HA 0.994 5.112 4.120 -0.004 0.000 0.316 181 V C -0.543 175.419 176.094 -0.220 0.000 1.125 181 V CA -0.756 61.606 62.300 0.103 0.000 1.026 181 V CB 1.606 33.519 31.823 0.149 0.000 1.080 181 V HN 0.706 nan 8.190 nan 0.000 0.444 182 V N 0.595 120.248 119.914 -0.435 0.000 2.760 182 V HA 0.645 4.762 4.120 -0.004 0.000 0.309 182 V C -0.186 175.719 176.094 -0.314 0.000 1.077 182 V CA 0.137 62.138 62.300 -0.499 0.000 0.910 182 V CB 2.418 33.687 31.823 -0.923 0.000 1.008 182 V HN 1.176 nan 8.190 nan 0.000 0.424 183 T N 6.350 120.797 114.554 -0.179 0.000 2.743 183 T HA 0.642 4.989 4.350 -0.004 0.000 0.293 183 T C -0.321 174.288 174.700 -0.152 0.000 0.945 183 T CA -0.032 61.992 62.100 -0.126 0.000 1.030 183 T CB 0.978 69.830 68.868 -0.027 0.000 0.912 183 T HN 1.099 nan 8.240 nan 0.000 0.483 184 V N 2.096 121.915 119.914 -0.159 0.000 3.160 184 V HA 0.808 4.925 4.120 -0.004 0.000 0.310 184 V C -3.081 172.982 176.094 -0.052 0.000 1.181 184 V CA -3.337 58.892 62.300 -0.118 0.000 1.047 184 V CB 1.746 33.437 31.823 -0.220 0.000 1.068 184 V HN 0.438 nan 8.190 nan 0.000 0.441 185 P HA 0.263 nan 4.420 nan 0.000 0.276 185 P C 0.862 178.177 177.300 0.024 0.000 1.235 185 P CA 0.188 63.296 63.100 0.013 0.000 0.772 185 P CB 1.211 32.929 31.700 0.029 0.000 0.871 186 S N 1.389 117.097 115.700 0.013 0.000 2.469 186 S HA -0.159 4.308 4.470 -0.004 0.000 0.238 186 S C 1.690 176.311 174.600 0.036 0.000 0.998 186 S CA 1.369 59.580 58.200 0.020 0.000 0.957 186 S CB -1.150 62.056 63.200 0.010 0.000 0.764 186 S HN 0.500 nan 8.310 nan 0.000 0.514 187 S N 2.186 117.907 115.700 0.035 0.000 2.461 187 S HA -0.065 4.402 4.470 -0.004 0.000 0.228 187 S C 1.971 176.602 174.600 0.051 0.000 1.005 187 S CA 0.834 59.055 58.200 0.036 0.000 0.942 187 S CB -0.823 62.393 63.200 0.027 0.000 0.776 187 S HN 0.774 nan 8.310 nan 0.000 0.514 188 S N 1.667 117.412 115.700 0.075 0.000 2.436 188 S HA 0.210 4.677 4.470 -0.004 0.000 0.228 188 S C 0.765 175.443 174.600 0.131 0.000 1.014 188 S CA -0.307 57.953 58.200 0.099 0.000 0.950 188 S CB -0.949 62.338 63.200 0.146 0.000 0.784 188 S HN 0.518 nan 8.310 nan 0.000 0.504 189 L N 2.128 123.443 121.223 0.152 0.000 2.559 189 L HA 0.324 4.661 4.340 -0.004 0.000 0.282 189 L C 1.752 178.681 176.870 0.098 0.000 1.232 189 L CA 0.840 55.778 54.840 0.163 0.000 0.885 189 L CB -0.198 41.930 42.059 0.116 0.000 1.131 189 L HN 0.566 nan 8.230 nan 0.000 0.498 190 G N 1.408 110.263 108.800 0.091 0.000 2.268 190 G HA2 -0.372 3.585 3.960 -0.004 0.000 0.240 190 G HA3 -0.372 3.585 3.960 -0.004 0.000 0.240 190 G C 0.883 175.799 174.900 0.027 0.000 1.010 190 G CA 0.832 45.964 45.100 0.053 0.000 0.618 190 G HN 0.741 nan 8.290 nan 0.000 0.516 191 T N -2.396 112.170 114.554 0.019 0.000 3.056 191 T HA 0.419 4.767 4.350 -0.004 0.000 0.241 191 T C 0.971 175.640 174.700 -0.052 0.000 1.006 191 T CA 1.500 63.595 62.100 -0.008 0.000 1.115 191 T CB 0.304 69.172 68.868 0.000 0.000 0.939 191 T HN 0.552 nan 8.240 nan 0.000 0.462 192 Q N 2.180 121.925 119.800 -0.092 0.000 2.243 192 Q HA 0.475 4.813 4.340 -0.004 0.000 0.252 192 Q C -1.241 174.533 176.000 -0.378 0.000 0.909 192 Q CA -0.038 55.598 55.803 -0.277 0.000 0.922 192 Q CB 1.365 29.851 28.738 -0.420 0.000 1.215 192 Q HN 0.289 nan 8.270 nan 0.000 0.427 193 T N 5.030 119.374 114.554 -0.350 0.000 2.743 193 T HA 0.359 4.707 4.350 -0.004 0.000 0.292 193 T C -1.060 173.489 174.700 -0.252 0.000 0.972 193 T CA -0.125 61.852 62.100 -0.205 0.000 0.967 193 T CB -0.025 68.795 68.868 -0.080 0.000 0.926 193 T HN 0.374 nan 8.240 nan 0.000 0.459 194 Y N 3.214 123.593 120.300 0.131 0.000 2.353 194 Y HA 0.545 5.092 4.550 -0.004 0.000 0.340 194 Y C 0.337 176.385 175.900 0.247 0.000 0.972 194 Y CA -1.144 57.097 58.100 0.235 0.000 1.157 194 Y CB 0.558 39.179 38.460 0.268 0.000 1.157 194 Y HN 0.489 nan 8.280 nan 0.000 0.495 195 I N 4.289 125.051 120.570 0.320 0.000 2.439 195 I HA 0.300 4.468 4.170 -0.004 0.000 0.285 195 I C -0.526 175.522 176.117 -0.114 0.000 1.021 195 I CA -0.917 60.437 61.300 0.090 0.000 1.091 195 I CB 1.113 39.130 38.000 0.028 0.000 1.242 195 I HN 0.644 nan 8.210 nan 0.000 0.439 196 c N 3.343 121.638 118.600 -0.509 0.000 2.435 196 c HA 0.542 5.110 4.570 -0.004 0.000 0.375 196 c C -0.046 173.748 174.090 -0.494 0.000 1.281 196 c CA -0.704 55.025 56.329 -1.000 0.000 1.963 196 c CB -0.636 40.949 42.510 -1.543 0.000 2.490 196 c HN 0.800 nan 8.230 nan 0.000 0.557 197 N N 2.502 120.964 118.700 -0.397 0.000 2.501 197 N HA 0.520 5.257 4.740 -0.004 0.000 0.245 197 N C -0.874 174.517 175.510 -0.199 0.000 0.974 197 N CA -0.451 52.466 53.050 -0.223 0.000 0.941 197 N CB 1.636 40.040 38.487 -0.139 0.000 1.122 197 N HN 0.648 nan 8.380 nan 0.000 0.507 198 V N 2.023 121.833 119.914 -0.173 0.000 2.439 198 V HA 0.381 4.498 4.120 -0.004 0.000 0.282 198 V C -0.102 175.934 176.094 -0.097 0.000 1.039 198 V CA -0.667 61.549 62.300 -0.141 0.000 0.913 198 V CB 1.253 32.990 31.823 -0.143 0.000 0.983 198 V HN 0.661 nan 8.190 nan 0.000 0.460 199 N N 2.356 121.007 118.700 -0.082 0.000 2.448 199 N HA 0.241 4.978 4.740 -0.004 0.000 0.279 199 N C -0.828 174.665 175.510 -0.029 0.000 1.025 199 N CA -0.444 52.574 53.050 -0.053 0.000 0.898 199 N CB 1.039 39.492 38.487 -0.057 0.000 1.303 199 N HN 0.812 nan 8.380 nan 0.000 0.495 200 H N 4.119 123.113 119.070 -0.127 0.000 2.486 200 H HA 0.209 4.762 4.556 -0.005 0.000 0.239 200 H C 0.442 175.722 175.328 -0.079 0.000 1.480 200 H CA -0.194 55.770 56.048 -0.140 0.000 1.324 200 H CB 0.622 30.296 29.762 -0.147 0.000 1.486 200 H HN 0.575 nan 8.280 nan 0.000 0.544 201 K N 1.641 121.908 120.400 -0.222 0.000 2.107 201 K HA -0.170 4.147 4.320 -0.004 0.000 0.211 201 K C -1.005 175.453 176.600 -0.237 0.000 1.049 201 K CA 1.637 57.813 56.287 -0.184 0.000 0.927 201 K CB -0.824 31.590 32.500 -0.144 0.000 0.714 201 K HN 0.438 nan 8.250 nan 0.000 0.452 202 P HA -0.210 nan 4.420 nan 0.000 0.215 202 P C 1.271 178.478 177.300 -0.154 0.000 1.163 202 P CA 1.945 64.857 63.100 -0.312 0.000 0.894 202 P CB -0.030 31.383 31.700 -0.478 0.000 0.791 203 S N -2.890 112.738 115.700 -0.119 0.000 2.597 203 S HA 0.099 4.566 4.470 -0.004 0.000 0.224 203 S C 0.477 175.105 174.600 0.047 0.000 0.955 203 S CA -0.360 57.889 58.200 0.081 0.000 0.933 203 S CB -1.164 62.201 63.200 0.274 0.000 0.788 203 S HN 0.017 nan 8.310 nan 0.000 0.488 204 N N 1.438 120.128 118.700 -0.016 0.000 2.705 204 N HA -0.118 4.619 4.740 -0.004 0.000 0.255 204 N C -1.083 174.434 175.510 0.011 0.000 1.008 204 N CA 1.284 54.326 53.050 -0.013 0.000 0.742 204 N CB -1.686 36.795 38.487 -0.010 0.000 0.906 204 N HN 0.530 nan 8.380 nan 0.000 0.541 205 T N 0.968 115.540 114.554 0.030 0.000 2.848 205 T HA 0.416 4.763 4.350 -0.004 0.000 0.285 205 T C 0.189 174.892 174.700 0.005 0.000 0.995 205 T CA -0.607 61.510 62.100 0.027 0.000 0.970 205 T CB 2.112 71.011 68.868 0.053 0.000 0.976 205 T HN 0.005 nan 8.240 nan 0.000 0.441 206 K N 2.271 122.660 120.400 -0.017 0.000 2.292 206 K HA 0.782 5.099 4.320 -0.004 0.000 0.257 206 K C -1.194 175.377 176.600 -0.049 0.000 0.940 206 K CA -0.818 55.448 56.287 -0.036 0.000 0.811 206 K CB 2.301 34.779 32.500 -0.037 0.000 1.120 206 K HN 0.277 nan 8.250 nan 0.000 0.428 207 V N 2.023 121.895 119.914 -0.070 0.000 2.876 207 V HA 0.379 4.496 4.120 -0.004 0.000 0.312 207 V C -1.154 174.878 176.094 -0.104 0.000 1.085 207 V CA -0.984 61.265 62.300 -0.084 0.000 0.945 207 V CB 2.346 34.111 31.823 -0.097 0.000 1.017 207 V HN 0.735 nan 8.190 nan 0.000 0.428 208 D N 2.892 123.236 120.400 -0.095 0.000 2.787 208 D HA 0.527 5.164 4.640 -0.004 0.000 0.246 208 D C -0.801 175.444 176.300 -0.091 0.000 1.150 208 D CA -0.541 53.398 54.000 -0.103 0.000 0.864 208 D CB 2.473 43.228 40.800 -0.075 0.000 1.481 208 D HN 0.219 nan 8.370 nan 0.000 0.509 209 K N 1.790 122.127 120.400 -0.106 0.000 2.541 209 K HA 0.348 4.665 4.320 -0.004 0.000 0.250 209 K C -0.558 176.027 176.600 -0.024 0.000 0.950 209 K CA -0.601 55.645 56.287 -0.067 0.000 0.805 209 K CB 2.285 34.736 32.500 -0.082 0.000 1.166 209 K HN 0.319 nan 8.250 nan 0.000 0.430 210 R N 1.846 122.357 120.500 0.020 0.000 2.248 210 R HA 0.252 4.589 4.340 -0.004 0.000 0.328 210 R C -0.075 176.293 176.300 0.113 0.000 1.067 210 R CA -0.470 55.675 56.100 0.075 0.000 0.924 210 R CB 0.681 31.017 30.300 0.062 0.000 1.013 210 R HN 0.137 nan 8.270 nan 0.000 0.454 211 V N 4.002 124.031 119.914 0.191 0.000 2.383 211 V HA 0.232 4.349 4.120 -0.004 0.000 0.275 211 V C 0.123 176.337 176.094 0.200 0.000 1.036 211 V CA -0.218 62.205 62.300 0.205 0.000 0.889 211 V CB 1.078 33.073 31.823 0.286 0.000 0.985 211 V HN 0.784 nan 8.190 nan 0.000 0.459 212 E N 4.469 124.755 120.200 0.144 0.000 2.383 212 E HA 0.515 4.862 4.350 -0.004 0.000 0.275 212 E C -2.563 174.094 176.600 0.094 0.000 0.918 212 E CA -1.713 54.764 56.400 0.127 0.000 0.764 212 E CB 2.170 31.934 29.700 0.107 0.000 1.252 212 E HN 0.488 nan 8.360 nan 0.000 0.449 213 P HA 0.000 nan 4.420 nan 0.000 0.216 213 P CA 0.000 63.137 63.100 0.062 0.000 0.800 213 P CB 0.000 31.734 31.700 0.057 0.000 0.726