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 3i2b_1_J DATA FIRST_RESID 9 DATA SEQUENCE RCQAQVSRRI SFSASHRLYS KFLSDEENLK LFGKCNNPNG HGHNYKVVVT DATA SEQUENCE VHGEIDPATG MVMNLADLKK YMEEAIMQPL DHKNLDMDVP YFADVVSTTE DATA SEQUENCE NVAVYIWDNL QKVLPVGVLY KVKVYETDNN IVVYKGE 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 9 R HA 0.000 nan 4.340 nan 0.000 0.208 9 R C 0.000 176.285 176.300 -0.025 0.000 0.893 9 R CA 0.000 56.088 56.100 -0.021 0.000 0.921 9 R CB 0.000 30.286 30.300 -0.023 0.000 0.687 10 C N 2.475 121.759 119.300 -0.027 0.000 2.481 10 C HA 0.417 4.877 4.460 -0.001 0.000 0.324 10 C C -0.365 174.600 174.990 -0.041 0.000 1.170 10 C CA -0.940 58.060 59.018 -0.030 0.000 1.361 10 C CB 1.800 29.527 27.740 -0.022 0.000 1.977 10 C HN 0.574 nan 8.230 nan 0.000 0.459 11 Q N 1.586 121.353 119.800 -0.056 0.000 2.222 11 Q HA 0.823 5.162 4.340 -0.001 0.000 0.252 11 Q C -0.207 175.755 176.000 -0.063 0.000 0.926 11 Q CA -0.021 55.736 55.803 -0.078 0.000 0.899 11 Q CB 2.200 30.865 28.738 -0.123 0.000 1.250 11 Q HN 0.924 nan 8.270 nan 0.000 0.441 12 A N 1.692 124.479 122.820 -0.055 0.000 2.594 12 A HA 0.593 4.912 4.320 -0.001 0.000 0.291 12 A C -1.303 176.270 177.584 -0.018 0.000 1.105 12 A CA -0.716 51.301 52.037 -0.033 0.000 0.694 12 A CB 1.627 20.619 19.000 -0.013 0.000 1.291 12 A HN 0.653 nan 8.150 nan 0.000 0.410 13 Q N 0.230 120.021 119.800 -0.014 0.000 2.316 13 Q HA 0.616 4.956 4.340 -0.001 0.000 0.264 13 Q C -1.242 174.780 176.000 0.036 0.000 0.987 13 Q CA -0.681 55.127 55.803 0.008 0.000 0.852 13 Q CB 2.439 31.165 28.738 -0.021 0.000 1.287 13 Q HN 0.475 nan 8.270 nan 0.000 0.448 14 V N 1.714 121.659 119.914 0.052 0.000 2.540 14 V HA 0.534 4.653 4.120 -0.001 0.000 0.302 14 V C -0.553 175.581 176.094 0.067 0.000 1.035 14 V CA -0.569 61.763 62.300 0.052 0.000 0.873 14 V CB 2.024 33.874 31.823 0.045 0.000 0.992 14 V HN 0.738 nan 8.190 nan 0.000 0.428 15 S N 3.657 119.397 115.700 0.068 0.000 2.542 15 S HA 0.786 5.256 4.470 -0.001 0.000 0.293 15 S C -0.619 174.022 174.600 0.068 0.000 1.089 15 S CA -0.791 57.456 58.200 0.078 0.000 0.961 15 S CB 2.181 65.437 63.200 0.093 0.000 1.062 15 S HN 0.764 nan 8.310 nan 0.000 0.483 16 R N 1.258 121.802 120.500 0.073 0.000 2.621 16 R HA 0.550 4.889 4.340 -0.001 0.000 0.292 16 R C -1.005 175.343 176.300 0.080 0.000 0.969 16 R CA -0.709 55.431 56.100 0.067 0.000 0.887 16 R CB 1.329 31.665 30.300 0.060 0.000 1.180 16 R HN 0.643 nan 8.270 nan 0.000 0.450 17 R N 5.524 126.067 120.500 0.071 0.000 2.393 17 R HA 0.524 4.864 4.340 -0.001 0.000 0.310 17 R C -0.583 175.760 176.300 0.072 0.000 0.968 17 R CA -0.561 55.585 56.100 0.077 0.000 0.867 17 R CB 0.813 31.142 30.300 0.048 0.000 1.124 17 R HN 0.708 nan 8.270 nan 0.000 0.450 18 I N -0.470 120.159 120.570 0.098 0.000 3.174 18 I HA 0.646 4.816 4.170 -0.001 0.000 0.313 18 I C -0.942 175.249 176.117 0.124 0.000 1.155 18 I CA -1.045 60.319 61.300 0.106 0.000 0.977 18 I CB 2.546 40.624 38.000 0.130 0.000 1.248 18 I HN 0.618 nan 8.210 nan 0.000 0.453 19 S N 1.433 117.208 115.700 0.124 0.000 2.599 19 S HA 0.872 5.342 4.470 -0.001 0.000 0.294 19 S C -0.822 173.914 174.600 0.227 0.000 1.094 19 S CA -0.653 57.615 58.200 0.112 0.000 0.931 19 S CB 1.867 65.076 63.200 0.015 0.000 1.093 19 S HN 0.819 nan 8.310 nan 0.000 0.488 20 F N -1.508 118.501 119.950 0.099 0.000 2.626 20 F HA 0.856 5.382 4.527 -0.001 0.000 0.311 20 F C -0.893 174.954 175.800 0.078 0.000 1.088 20 F CA -0.956 57.090 58.000 0.078 0.000 0.949 20 F CB 1.266 40.303 39.000 0.062 0.000 1.322 20 F HN 0.481 nan 8.300 nan 0.000 0.461 21 S N 1.540 117.302 115.700 0.103 0.000 2.462 21 S HA 0.905 5.375 4.470 -0.001 0.000 0.294 21 S C -0.567 174.087 174.600 0.090 0.000 1.144 21 S CA -0.305 57.858 58.200 -0.062 0.000 1.088 21 S CB 1.218 64.191 63.200 -0.378 0.000 1.009 21 S HN 1.068 nan 8.310 nan 0.000 0.484 22 A N 2.189 125.099 122.820 0.149 0.000 2.594 22 A HA 0.819 5.139 4.320 -0.001 0.000 0.295 22 A C -0.472 177.162 177.584 0.083 0.000 1.071 22 A CA -0.864 51.277 52.037 0.173 0.000 0.685 22 A CB 1.262 20.453 19.000 0.318 0.000 1.285 22 A HN 0.834 nan 8.150 nan 0.000 0.405 23 S N 0.160 115.881 115.700 0.033 0.000 2.621 23 S HA 0.946 5.416 4.470 -0.001 0.000 0.302 23 S C -0.394 174.235 174.600 0.049 0.000 1.093 23 S CA -0.028 58.160 58.200 -0.020 0.000 1.017 23 S CB 1.090 64.268 63.200 -0.036 0.000 1.077 23 S HN 1.798 nan 8.310 nan 0.000 0.517 24 H N -0.849 118.072 119.070 -0.249 0.000 2.932 24 H HA 0.718 5.273 4.556 -0.001 0.000 0.307 24 H C -1.201 173.990 175.328 -0.227 0.000 1.391 24 H CA -1.327 54.601 56.048 -0.200 0.000 1.130 24 H CB 1.347 31.012 29.762 -0.161 0.000 1.836 24 H HN 0.814 nan 8.280 nan 0.000 0.522 25 R N 1.687 122.029 120.500 -0.263 0.000 2.564 25 R HA 0.374 4.713 4.340 -0.001 0.000 0.284 25 R C -1.586 174.586 176.300 -0.214 0.000 1.031 25 R CA -0.827 55.130 56.100 -0.239 0.000 0.904 25 R CB 1.807 32.062 30.300 -0.074 0.000 1.199 25 R HN 0.657 nan 8.270 nan 0.000 0.443 26 L N 6.430 127.455 121.223 -0.331 0.000 2.278 26 L HA 0.394 4.734 4.340 -0.001 0.000 0.287 26 L C -0.812 175.793 176.870 -0.442 0.000 1.072 26 L CA -0.476 54.010 54.840 -0.590 0.000 0.819 26 L CB 0.256 41.722 42.059 -0.989 0.000 1.176 26 L HN 0.688 nan 8.230 nan 0.000 0.435 27 Y N 1.215 121.244 120.300 -0.452 0.000 2.581 27 Y HA 0.599 5.149 4.550 -0.001 0.000 0.337 27 Y C -0.914 175.011 175.900 0.042 0.000 1.108 27 Y CA -1.045 56.999 58.100 -0.093 0.000 1.033 27 Y CB 1.732 40.182 38.460 -0.016 0.000 1.318 27 Y HN 0.317 nan 8.280 nan 0.000 0.459 28 S N 1.211 117.003 115.700 0.154 0.000 2.482 28 S HA 0.560 5.030 4.470 -0.001 0.000 0.303 28 S C 0.686 175.320 174.600 0.056 0.000 1.091 28 S CA 0.069 58.277 58.200 0.014 0.000 1.057 28 S CB 1.471 64.758 63.200 0.145 0.000 1.031 28 S HN 1.155 nan 8.310 nan 0.000 0.485 29 K N 2.300 122.685 120.400 -0.025 0.000 2.057 29 K HA 0.004 4.323 4.320 -0.001 0.000 0.207 29 K C 1.809 178.436 176.600 0.046 0.000 1.049 29 K CA 2.289 58.602 56.287 0.043 0.000 0.931 29 K CB -1.544 30.959 32.500 0.005 0.000 0.714 29 K HN 0.796 nan 8.250 nan 0.000 0.440 30 F N 0.300 120.265 119.950 0.025 0.000 2.641 30 F HA 0.290 4.816 4.527 -0.001 0.000 0.298 30 F C 1.197 177.017 175.800 0.033 0.000 1.146 30 F CA -0.424 57.590 58.000 0.023 0.000 1.464 30 F CB -1.098 37.908 39.000 0.010 0.000 1.101 30 F HN 0.147 nan 8.300 nan 0.000 0.585 31 L N -0.491 120.767 121.223 0.057 0.000 2.303 31 L HA 0.540 4.880 4.340 -0.001 0.000 0.266 31 L C 0.473 177.387 176.870 0.073 0.000 1.011 31 L CA -0.876 53.998 54.840 0.057 0.000 0.818 31 L CB 1.956 44.052 42.059 0.062 0.000 1.326 31 L HN 0.119 nan 8.230 nan 0.000 0.435 32 S N -1.451 114.282 115.700 0.054 0.000 2.713 32 S HA 0.224 4.693 4.470 -0.001 0.000 0.277 32 S C 0.312 174.949 174.600 0.062 0.000 1.168 32 S CA -0.597 57.634 58.200 0.052 0.000 0.994 32 S CB 1.365 64.583 63.200 0.031 0.000 1.054 32 S HN 0.594 nan 8.310 nan 0.000 0.555 33 D N 1.192 121.622 120.400 0.050 0.000 2.084 33 D HA 0.012 4.651 4.640 -0.001 0.000 0.194 33 D C 2.494 178.820 176.300 0.043 0.000 0.990 33 D CA 2.127 56.157 54.000 0.049 0.000 0.826 33 D CB -1.027 39.790 40.800 0.028 0.000 0.971 33 D HN 0.856 nan 8.370 nan 0.000 0.453 34 E N 1.358 121.574 120.200 0.027 0.000 2.051 34 E HA -0.243 4.107 4.350 -0.001 0.000 0.192 34 E C 1.952 178.560 176.600 0.014 0.000 0.991 34 E CA 1.651 58.062 56.400 0.017 0.000 0.799 34 E CB -0.947 28.758 29.700 0.008 0.000 0.748 34 E HN 0.494 nan 8.360 nan 0.000 0.449 35 E N 0.372 120.579 120.200 0.011 0.000 2.049 35 E HA -0.197 4.152 4.350 -0.001 0.000 0.198 35 E C 2.353 178.947 176.600 -0.010 0.000 1.007 35 E CA 1.121 57.516 56.400 -0.008 0.000 0.809 35 E CB -0.122 29.573 29.700 -0.008 0.000 0.749 35 E HN 0.410 nan 8.360 nan 0.000 0.450 36 N N 0.735 119.470 118.700 0.058 0.000 2.094 36 N HA -0.179 4.560 4.740 -0.001 0.000 0.191 36 N C 1.876 177.474 175.510 0.147 0.000 1.023 36 N CA 0.839 53.982 53.050 0.156 0.000 0.857 36 N CB -0.271 38.371 38.487 0.258 0.000 1.013 36 N HN 0.089 nan 8.380 nan 0.000 0.426 37 L N 1.920 123.197 121.223 0.090 0.000 2.056 37 L HA -0.075 4.264 4.340 -0.001 0.000 0.207 37 L C 2.227 179.114 176.870 0.028 0.000 1.078 37 L CA 1.700 56.581 54.840 0.068 0.000 0.749 37 L CB -0.586 41.498 42.059 0.041 0.000 0.901 37 L HN 0.035 nan 8.230 nan 0.000 0.433 38 K N -1.090 119.305 120.400 -0.008 0.000 2.057 38 K HA -0.205 4.115 4.320 -0.001 0.000 0.207 38 K C 2.112 178.663 176.600 -0.081 0.000 1.049 38 K CA 1.780 58.045 56.287 -0.037 0.000 0.931 38 K CB -0.217 32.257 32.500 -0.043 0.000 0.714 38 K HN 0.301 nan 8.250 nan 0.000 0.440 39 L N -0.210 120.912 121.223 -0.168 0.000 2.068 39 L HA -0.005 4.334 4.340 -0.001 0.000 0.204 39 L C 1.558 178.233 176.870 -0.324 0.000 1.076 39 L CA 1.684 56.316 54.840 -0.347 0.000 0.753 39 L CB -0.236 41.436 42.059 -0.644 0.000 0.910 39 L HN 0.092 nan 8.230 nan 0.000 0.439 40 F N -0.199 119.759 119.950 0.013 0.000 2.746 40 F HA 0.423 4.950 4.527 -0.000 0.000 0.297 40 F C 1.889 177.686 175.800 -0.006 0.000 1.113 40 F CA 0.162 58.169 58.000 0.012 0.000 1.367 40 F CB -0.931 38.085 39.000 0.028 0.000 1.111 40 F HN 0.234 nan 8.300 nan 0.000 0.590 41 G N 1.241 110.117 108.800 0.127 0.000 2.672 41 G HA2 -0.452 3.508 3.960 -0.001 0.000 0.324 41 G HA3 -0.452 3.508 3.960 -0.001 0.000 0.324 41 G C 1.398 176.325 174.900 0.046 0.000 1.286 41 G CA 0.910 46.047 45.100 0.062 0.000 1.004 41 G HN 0.318 nan 8.290 nan 0.000 0.548 42 K N -0.545 119.854 120.400 -0.002 0.000 2.211 42 K HA 0.039 4.359 4.320 -0.001 0.000 0.203 42 K C 2.540 179.068 176.600 -0.120 0.000 1.050 42 K CA 1.269 57.523 56.287 -0.054 0.000 0.945 42 K CB -0.326 32.128 32.500 -0.077 0.000 0.732 42 K HN 0.448 nan 8.250 nan 0.000 0.451 43 C N 1.210 120.446 119.300 -0.107 0.000 2.449 43 C HA -0.040 4.420 4.460 -0.001 0.000 0.283 43 C C 1.941 176.911 174.990 -0.033 0.000 1.453 43 C CA 0.356 59.275 59.018 -0.166 0.000 1.779 43 C CB -1.283 26.438 27.740 -0.032 0.000 1.779 43 C HN 0.519 nan 8.230 nan 0.000 0.546 44 N N 1.644 120.365 118.700 0.036 0.000 2.398 44 N HA -0.040 4.699 4.740 -0.001 0.000 0.188 44 N C 0.163 175.685 175.510 0.021 0.000 1.122 44 N CA -0.061 53.025 53.050 0.059 0.000 0.866 44 N CB -0.286 38.296 38.487 0.158 0.000 0.970 44 N HN 0.483 nan 8.380 nan 0.000 0.462 45 N N 1.875 120.579 118.700 0.007 0.000 2.223 45 N HA -0.060 4.680 4.740 -0.001 0.000 0.271 45 N C -1.737 173.767 175.510 -0.011 0.000 1.315 45 N CA -0.856 52.194 53.050 0.000 0.000 0.835 45 N CB 1.046 39.535 38.487 0.004 0.000 1.066 45 N HN 0.074 nan 8.380 nan 0.000 0.486 46 P HA -0.113 nan 4.420 nan 0.000 0.216 46 P C 0.088 177.352 177.300 -0.060 0.000 1.150 46 P CA 1.229 64.293 63.100 -0.060 0.000 0.837 46 P CB 0.210 31.879 31.700 -0.052 0.000 0.786 47 N N -0.933 117.746 118.700 -0.033 0.000 2.322 47 N HA 0.165 4.905 4.740 -0.001 0.000 0.194 47 N C 1.000 176.499 175.510 -0.018 0.000 1.126 47 N CA 0.907 53.940 53.050 -0.028 0.000 0.845 47 N CB 0.246 38.722 38.487 -0.019 0.000 0.976 47 N HN 0.106 nan 8.380 nan 0.000 0.475 48 G N 0.816 109.612 108.800 -0.006 0.000 2.710 48 G HA2 -0.158 3.802 3.960 -0.001 0.000 0.668 48 G HA3 -0.158 3.802 3.960 -0.001 0.000 0.668 48 G C -0.800 174.147 174.900 0.079 0.000 1.320 48 G CA -0.255 44.846 45.100 0.002 0.000 0.860 48 G HN 0.509 nan 8.290 nan 0.000 0.538 49 H N -1.457 117.575 119.070 -0.063 0.000 2.984 49 H HA 0.866 5.422 4.556 -0.001 0.000 0.277 49 H C 0.234 175.499 175.328 -0.105 0.000 1.502 49 H CA -0.109 55.884 56.048 -0.092 0.000 1.195 49 H CB 1.350 31.044 29.762 -0.112 0.000 1.866 49 H HN 2.160 nan 8.280 nan 0.000 0.594 50 G N -0.806 107.799 108.800 -0.324 0.000 2.645 50 G HA2 0.501 4.461 3.960 -0.001 0.000 0.292 50 G HA3 0.501 4.461 3.960 -0.001 0.000 0.292 50 G C -1.964 172.448 174.900 -0.813 0.000 1.415 50 G CA -0.670 44.145 45.100 -0.475 0.000 0.785 50 G HN 0.765 nan 8.290 nan 0.000 0.483 51 H N -0.139 118.798 119.070 -0.223 0.000 3.012 51 H HA 0.333 4.888 4.556 -0.001 0.000 0.367 51 H C -0.804 174.317 175.328 -0.345 0.000 1.211 51 H CA -0.836 54.975 56.048 -0.395 0.000 1.139 51 H CB 2.069 31.285 29.762 -0.911 0.000 1.838 51 H HN 0.355 nan 8.280 nan 0.000 0.550 52 N N 2.322 120.922 118.700 -0.166 0.000 2.482 52 N HA 0.076 4.815 4.740 -0.001 0.000 0.242 52 N C -0.573 174.773 175.510 -0.275 0.000 1.100 52 N CA -0.001 52.943 53.050 -0.177 0.000 0.946 52 N CB -0.021 38.400 38.487 -0.112 0.000 1.227 52 N HN 0.326 nan 8.380 nan 0.000 0.508 53 Y N 1.048 121.054 120.300 -0.489 0.000 2.411 53 Y HA 0.094 4.643 4.550 -0.001 0.000 0.333 53 Y C 1.143 176.802 175.900 -0.402 0.000 1.186 53 Y CA 0.237 57.991 58.100 -0.577 0.000 1.381 53 Y CB 0.963 38.714 38.460 -1.181 0.000 1.273 53 Y HN 0.052 nan 8.280 nan 0.000 0.546 54 K N 2.464 122.865 120.400 0.001 0.000 2.221 54 K HA 0.663 4.982 4.320 -0.001 0.000 0.258 54 K C -1.462 175.271 176.600 0.221 0.000 0.944 54 K CA -0.853 55.466 56.287 0.053 0.000 0.823 54 K CB 2.087 34.525 32.500 -0.103 0.000 1.113 54 K HN 0.312 nan 8.250 nan 0.000 0.431 55 V N 2.746 122.794 119.914 0.223 0.000 2.540 55 V HA 0.336 4.456 4.120 -0.001 0.000 0.302 55 V C -0.533 175.690 176.094 0.215 0.000 1.035 55 V CA -1.013 61.444 62.300 0.262 0.000 0.873 55 V CB 1.875 33.872 31.823 0.290 0.000 0.992 55 V HN 0.448 nan 8.190 nan 0.000 0.428 56 V N 5.192 125.241 119.914 0.225 0.000 2.357 56 V HA 0.466 4.586 4.120 -0.001 0.000 0.284 56 V C -0.186 176.000 176.094 0.154 0.000 1.018 56 V CA -0.585 61.824 62.300 0.182 0.000 0.841 56 V CB 1.755 33.703 31.823 0.209 0.000 0.991 56 V HN 0.616 nan 8.190 nan 0.000 0.437 57 V N 4.230 124.218 119.914 0.123 0.000 2.398 57 V HA 0.505 4.624 4.120 -0.001 0.000 0.286 57 V C 0.266 176.413 176.094 0.089 0.000 1.026 57 V CA -0.152 62.206 62.300 0.096 0.000 0.868 57 V CB 1.968 33.831 31.823 0.066 0.000 0.982 57 V HN 0.944 nan 8.190 nan 0.000 0.443 58 T N 4.747 119.359 114.554 0.097 0.000 2.792 58 T HA 0.615 4.964 4.350 -0.001 0.000 0.280 58 T C -0.260 174.491 174.700 0.085 0.000 0.990 58 T CA -0.433 61.739 62.100 0.120 0.000 0.960 58 T CB 1.594 70.590 68.868 0.215 0.000 0.939 58 T HN 0.658 nan 8.240 nan 0.000 0.439 59 V N 1.148 121.095 119.914 0.055 0.000 2.994 59 V HA 0.851 4.971 4.120 -0.001 0.000 0.318 59 V C -0.604 175.528 176.094 0.063 0.000 1.085 59 V CA -1.013 61.296 62.300 0.014 0.000 0.998 59 V CB 1.660 33.491 31.823 0.013 0.000 1.063 59 V HN 1.129 nan 8.190 nan 0.000 0.447 60 H N -0.060 119.009 119.070 -0.001 0.000 3.016 60 H HA 0.948 5.503 4.556 -0.001 0.000 0.362 60 H C -0.307 174.991 175.328 -0.049 0.000 1.233 60 H CA -0.638 55.370 56.048 -0.067 0.000 1.124 60 H CB 2.204 31.846 29.762 -0.201 0.000 1.850 60 H HN 1.390 nan 8.280 nan 0.000 0.549 61 G N -0.462 108.354 108.800 0.027 0.000 2.327 61 G HA2 0.384 4.343 3.960 -0.001 0.000 0.291 61 G HA3 0.384 4.343 3.960 -0.001 0.000 0.291 61 G C -1.417 173.448 174.900 -0.058 0.000 1.290 61 G CA -0.337 44.733 45.100 -0.051 0.000 0.857 61 G HN 0.914 nan 8.290 nan 0.000 0.520 62 E N -0.495 119.677 120.200 -0.047 0.000 2.338 62 E HA 0.594 4.943 4.350 -0.001 0.000 0.272 62 E C 0.469 177.057 176.600 -0.020 0.000 1.029 62 E CA -0.535 55.842 56.400 -0.039 0.000 0.872 62 E CB 0.720 30.399 29.700 -0.034 0.000 1.015 62 E HN 0.701 nan 8.360 nan 0.000 0.417 63 I N 3.086 123.645 120.570 -0.018 0.000 2.483 63 I HA -0.019 4.151 4.170 -0.001 0.000 0.291 63 I C 0.700 176.813 176.117 -0.008 0.000 1.112 63 I CA -0.120 61.174 61.300 -0.009 0.000 1.350 63 I CB 0.504 38.499 38.000 -0.009 0.000 1.419 63 I HN 0.655 nan 8.210 nan 0.000 0.523 64 D N 9.718 130.116 120.400 -0.004 0.000 2.502 64 D HA -0.025 4.614 4.640 -0.001 0.000 0.249 64 D C -1.602 174.696 176.300 -0.003 0.000 1.188 64 D CA -0.993 53.005 54.000 -0.003 0.000 0.890 64 D CB 1.366 42.167 40.800 0.001 0.000 1.140 64 D HN 0.277 nan 8.370 nan 0.000 0.505 65 P HA -0.060 nan 4.420 nan 0.000 0.226 65 P C 0.795 178.093 177.300 -0.003 0.000 1.153 65 P CA 0.738 63.836 63.100 -0.004 0.000 0.777 65 P CB 0.263 31.959 31.700 -0.006 0.000 0.794 66 A N -0.019 122.799 122.820 -0.002 0.000 1.832 66 A HA -0.145 4.175 4.320 -0.001 0.000 0.214 66 A C 2.230 179.814 177.584 -0.001 0.000 1.200 66 A CA 2.619 54.655 52.037 -0.002 0.000 0.610 66 A CB -1.741 17.259 19.000 -0.001 0.000 0.842 66 A HN 0.321 nan 8.150 nan 0.000 0.444 67 T N -4.924 109.630 114.554 -0.000 0.000 3.044 67 T HA 0.410 4.760 4.350 -0.001 0.000 0.250 67 T C 1.366 176.067 174.700 0.001 0.000 1.081 67 T CA 1.143 63.244 62.100 0.001 0.000 1.040 67 T CB 0.257 69.126 68.868 0.002 0.000 0.962 67 T HN 1.844 nan 8.240 nan 0.000 0.506 68 G N 1.348 110.148 108.800 0.001 0.000 2.148 68 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.254 68 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.254 68 G C -0.101 174.801 174.900 0.004 0.000 0.981 68 G CA 0.454 45.555 45.100 0.002 0.000 0.670 68 G HN 0.596 nan 8.290 nan 0.000 0.528 69 M N -0.926 118.678 119.600 0.005 0.000 2.662 69 M HA 0.523 5.002 4.480 -0.001 0.000 0.310 69 M C 1.400 177.707 176.300 0.011 0.000 1.204 69 M CA -0.926 54.380 55.300 0.010 0.000 0.891 69 M CB 2.232 34.839 32.600 0.011 0.000 1.732 69 M HN -0.126 nan 8.290 nan 0.000 0.467 70 V N 0.610 120.534 119.914 0.017 0.000 2.500 70 V HA 0.166 4.286 4.120 -0.001 0.000 0.243 70 V C 0.347 176.460 176.094 0.031 0.000 1.039 70 V CA 1.017 63.330 62.300 0.022 0.000 1.053 70 V CB 0.239 32.079 31.823 0.029 0.000 0.695 70 V HN 0.850 nan 8.190 nan 0.000 0.463 71 M N -0.522 119.100 119.600 0.036 0.000 2.465 71 M HA 0.431 4.911 4.480 -0.001 0.000 0.284 71 M C -1.229 175.093 176.300 0.037 0.000 1.212 71 M CA -0.569 54.759 55.300 0.048 0.000 0.910 71 M CB 1.788 34.431 32.600 0.072 0.000 1.725 71 M HN -0.015 nan 8.290 nan 0.000 0.477 72 N N 4.015 122.733 118.700 0.031 0.000 2.347 72 N HA -0.009 4.731 4.740 -0.001 0.000 0.278 72 N C 0.954 176.465 175.510 0.001 0.000 1.367 72 N CA 0.311 53.365 53.050 0.007 0.000 0.898 72 N CB 0.295 38.775 38.487 -0.012 0.000 1.203 72 N HN 0.747 nan 8.380 nan 0.000 0.491 73 L N 2.523 123.747 121.223 0.003 0.000 2.021 73 L HA -0.299 4.041 4.340 -0.001 0.000 0.215 73 L C 2.182 179.035 176.870 -0.028 0.000 1.074 73 L CA 1.868 56.708 54.840 0.000 0.000 0.760 73 L CB -0.855 41.207 42.059 0.005 0.000 0.889 73 L HN 0.585 nan 8.230 nan 0.000 0.433 74 A N -0.174 122.620 122.820 -0.043 0.000 1.917 74 A HA -0.273 4.046 4.320 -0.001 0.000 0.219 74 A C 1.877 179.378 177.584 -0.138 0.000 1.182 74 A CA 2.307 54.302 52.037 -0.071 0.000 0.633 74 A CB -0.553 18.409 19.000 -0.063 0.000 0.819 74 A HN 0.403 nan 8.150 nan 0.000 0.448 75 D N -0.973 119.323 120.400 -0.173 0.000 2.149 75 D HA -0.059 4.581 4.640 -0.001 0.000 0.201 75 D C 1.752 177.801 176.300 -0.418 0.000 0.972 75 D CA 0.773 54.540 54.000 -0.387 0.000 0.835 75 D CB -0.268 40.344 40.800 -0.312 0.000 0.966 75 D HN 0.323 nan 8.370 nan 0.000 0.476 76 L N 0.905 122.074 121.223 -0.089 0.000 2.093 76 L HA -0.106 4.233 4.340 -0.001 0.000 0.208 76 L C 2.135 179.019 176.870 0.023 0.000 1.085 76 L CA 1.474 56.355 54.840 0.068 0.000 0.755 76 L CB -0.432 41.679 42.059 0.086 0.000 0.904 76 L HN -0.237 nan 8.230 nan 0.000 0.435 77 K N -0.646 119.735 120.400 -0.032 0.000 2.032 77 K HA -0.162 4.157 4.320 -0.001 0.000 0.209 77 K C 2.444 179.016 176.600 -0.047 0.000 1.048 77 K CA 1.581 57.853 56.287 -0.025 0.000 0.927 77 K CB -0.573 31.907 32.500 -0.033 0.000 0.712 77 K HN 0.495 nan 8.250 nan 0.000 0.441 78 K N -0.748 119.570 120.400 -0.136 0.000 2.057 78 K HA -0.055 4.265 4.320 -0.001 0.000 0.206 78 K C 2.290 178.840 176.600 -0.083 0.000 1.050 78 K CA 1.698 57.891 56.287 -0.156 0.000 0.935 78 K CB -0.711 31.621 32.500 -0.280 0.000 0.715 78 K HN 0.531 nan 8.250 nan 0.000 0.439 79 Y N 0.583 120.865 120.300 -0.031 0.000 2.181 79 Y HA -0.008 4.542 4.550 -0.001 0.000 0.288 79 Y C 2.329 178.200 175.900 -0.049 0.000 1.146 79 Y CA 1.119 59.190 58.100 -0.047 0.000 1.164 79 Y CB -0.630 37.795 38.460 -0.057 0.000 0.982 79 Y HN 0.070 nan 8.280 nan 0.000 0.515 80 M N -0.798 118.875 119.600 0.122 0.000 2.254 80 M HA -0.147 4.333 4.480 -0.001 0.000 0.265 80 M C 2.098 178.420 176.300 0.037 0.000 1.066 80 M CA 1.560 56.899 55.300 0.065 0.000 1.123 80 M CB -0.194 32.447 32.600 0.068 0.000 1.388 80 M HN 0.101 nan 8.290 nan 0.000 0.425 81 E N 1.323 121.541 120.200 0.029 0.000 2.077 81 E HA -0.199 4.150 4.350 -0.001 0.000 0.193 81 E C 2.008 178.611 176.600 0.006 0.000 0.989 81 E CA 2.366 58.776 56.400 0.015 0.000 0.800 81 E CB -0.045 29.657 29.700 0.004 0.000 0.746 81 E HN 0.506 nan 8.360 nan 0.000 0.452 82 E N 0.012 120.220 120.200 0.014 0.000 2.107 82 E HA 0.099 4.449 4.350 -0.001 0.000 0.191 82 E C 1.990 178.579 176.600 -0.019 0.000 0.982 82 E CA 1.296 57.699 56.400 0.006 0.000 0.809 82 E CB -0.796 28.921 29.700 0.028 0.000 0.756 82 E HN 0.426 nan 8.360 nan 0.000 0.459 83 A N -0.969 121.835 122.820 -0.027 0.000 2.132 83 A HA 0.445 4.765 4.320 -0.001 0.000 0.213 83 A C 2.127 179.652 177.584 -0.099 0.000 1.154 83 A CA 1.088 53.073 52.037 -0.088 0.000 0.753 83 A CB 0.059 18.996 19.000 -0.106 0.000 0.826 83 A HN 0.445 nan 8.150 nan 0.000 0.469 84 I N -2.455 118.072 120.570 -0.071 0.000 3.669 84 I HA 0.044 4.214 4.170 -0.001 0.000 0.255 84 I C 2.099 178.108 176.117 -0.180 0.000 1.144 84 I CA 0.077 61.301 61.300 -0.128 0.000 1.447 84 I CB -0.220 37.745 38.000 -0.059 0.000 1.622 84 I HN 0.035 nan 8.210 nan 0.000 0.435 85 M N 0.845 120.398 119.600 -0.078 0.000 2.067 85 M HA -0.172 4.308 4.480 -0.001 0.000 0.260 85 M C 2.271 178.549 176.300 -0.036 0.000 1.069 85 M CA 1.950 57.225 55.300 -0.041 0.000 1.117 85 M CB -1.294 31.324 32.600 0.031 0.000 1.334 85 M HN 0.261 nan 8.290 nan 0.000 0.407 86 Q N -0.201 119.587 119.800 -0.020 0.000 2.061 86 Q HA -0.156 4.183 4.340 -0.001 0.000 0.204 86 Q C -0.476 175.519 176.000 -0.008 0.000 0.984 86 Q CA 1.786 57.586 55.803 -0.005 0.000 0.846 86 Q CB -1.103 27.634 28.738 -0.001 0.000 0.902 86 Q HN 0.436 nan 8.270 nan 0.000 0.421 87 P HA -0.054 nan 4.420 nan 0.000 0.227 87 P C 0.908 178.183 177.300 -0.042 0.000 1.161 87 P CA 1.118 64.224 63.100 0.010 0.000 0.788 87 P CB 0.222 31.973 31.700 0.086 0.000 0.822 88 L N -1.335 119.789 121.223 -0.166 0.000 2.609 88 L HA 0.253 4.593 4.340 -0.001 0.000 0.230 88 L C 0.805 177.568 176.870 -0.179 0.000 1.064 88 L CA -0.126 54.524 54.840 -0.317 0.000 0.873 88 L CB -0.242 41.304 42.059 -0.854 0.000 1.139 88 L HN -0.104 nan 8.230 nan 0.000 0.490 89 D N -0.298 120.060 120.400 -0.070 0.000 2.350 89 D HA 0.089 4.728 4.640 -0.001 0.000 0.249 89 D C 0.045 176.488 176.300 0.238 0.000 1.119 89 D CA 0.036 54.133 54.000 0.162 0.000 0.886 89 D CB 0.303 41.238 40.800 0.225 0.000 1.195 89 D HN 0.133 nan 8.370 nan 0.000 0.437 90 H N 1.172 120.324 119.070 0.137 0.000 2.770 90 H HA -0.150 4.405 4.556 -0.001 0.000 0.309 90 H C -0.621 174.747 175.328 0.066 0.000 1.206 90 H CA 0.959 57.062 56.048 0.092 0.000 1.147 90 H CB -0.690 29.112 29.762 0.066 0.000 1.422 90 H HN 0.220 nan 8.280 nan 0.000 0.420 91 K N 0.595 121.065 120.400 0.116 0.000 2.395 91 K HA 0.384 4.704 4.320 -0.001 0.000 0.247 91 K C 0.082 176.714 176.600 0.053 0.000 0.973 91 K CA -1.054 55.278 56.287 0.075 0.000 0.828 91 K CB 1.605 34.132 32.500 0.045 0.000 1.272 91 K HN 0.139 nan 8.250 nan 0.000 0.439 92 N N 2.725 121.450 118.700 0.041 0.000 2.420 92 N HA 0.136 4.876 4.740 -0.001 0.000 0.249 92 N C 0.943 176.466 175.510 0.022 0.000 1.033 92 N CA -0.045 53.023 53.050 0.030 0.000 0.944 92 N CB 0.576 39.080 38.487 0.029 0.000 1.113 92 N HN 0.513 nan 8.380 nan 0.000 0.502 93 L N 2.112 123.329 121.223 -0.010 0.000 2.012 93 L HA -0.167 4.173 4.340 -0.001 0.000 0.210 93 L C 1.277 178.160 176.870 0.022 0.000 1.073 93 L CA 1.215 56.006 54.840 -0.082 0.000 0.748 93 L CB -0.154 41.714 42.059 -0.319 0.000 0.891 93 L HN 0.521 nan 8.230 nan 0.000 0.431 94 D N -0.556 119.871 120.400 0.045 0.000 2.277 94 D HA -0.093 4.547 4.640 -0.001 0.000 0.208 94 D C 2.111 178.481 176.300 0.117 0.000 0.962 94 D CA 1.155 55.228 54.000 0.121 0.000 0.865 94 D CB 0.216 41.112 40.800 0.161 0.000 0.939 94 D HN 0.472 nan 8.370 nan 0.000 0.510 95 M N -0.237 119.410 119.600 0.079 0.000 2.571 95 M HA 0.050 4.530 4.480 -0.001 0.000 0.259 95 M C 0.737 177.073 176.300 0.060 0.000 1.205 95 M CA 0.438 55.776 55.300 0.064 0.000 1.138 95 M CB 0.721 33.346 32.600 0.042 0.000 1.329 95 M HN -0.248 nan 8.290 nan 0.000 0.503 96 D N 0.188 120.624 120.400 0.061 0.000 2.423 96 D HA 0.149 4.788 4.640 -0.001 0.000 0.208 96 D C 0.098 176.436 176.300 0.064 0.000 1.068 96 D CA 0.584 54.616 54.000 0.054 0.000 0.860 96 D CB 1.343 42.171 40.800 0.046 0.000 0.992 96 D HN 0.077 nan 8.370 nan 0.000 0.504 97 V N 2.813 122.781 119.914 0.090 0.000 2.313 97 V HA 0.159 4.279 4.120 -0.001 0.000 0.278 97 V C -1.591 174.572 176.094 0.115 0.000 1.017 97 V CA -1.302 61.059 62.300 0.103 0.000 0.823 97 V CB 1.921 33.824 31.823 0.133 0.000 1.010 97 V HN -0.180 nan 8.190 nan 0.000 0.443 98 P HA -0.210 nan 4.420 nan 0.000 0.216 98 P C 1.539 178.866 177.300 0.044 0.000 1.153 98 P CA 1.320 64.460 63.100 0.067 0.000 0.858 98 P CB 0.101 31.840 31.700 0.065 0.000 0.789 99 Y N -0.685 119.533 120.300 -0.136 0.000 2.181 99 Y HA -0.235 4.315 4.550 -0.001 0.000 0.284 99 Y C 1.496 177.146 175.900 -0.417 0.000 1.179 99 Y CA 1.556 59.473 58.100 -0.305 0.000 1.179 99 Y CB -0.717 37.461 38.460 -0.469 0.000 0.973 99 Y HN -0.144 nan 8.280 nan 0.000 0.519 100 F N -0.665 119.265 119.950 -0.033 0.000 2.732 100 F HA 0.243 4.769 4.527 -0.001 0.000 0.303 100 F C 2.054 177.798 175.800 -0.094 0.000 1.110 100 F CA 0.278 58.215 58.000 -0.106 0.000 1.355 100 F CB -0.722 38.246 39.000 -0.052 0.000 1.081 100 F HN 0.120 nan 8.300 nan 0.000 0.565 101 A N -0.244 122.593 122.820 0.027 0.000 1.908 101 A HA -0.165 4.155 4.320 -0.001 0.000 0.218 101 A C 1.480 179.051 177.584 -0.022 0.000 1.181 101 A CA 2.024 54.078 52.037 0.028 0.000 0.627 101 A CB -0.322 18.685 19.000 0.011 0.000 0.818 101 A HN 0.272 nan 8.150 nan 0.000 0.445 102 D N -1.100 119.236 120.400 -0.108 0.000 2.650 102 D HA 0.331 4.970 4.640 -0.001 0.000 0.265 102 D C -0.948 175.237 176.300 -0.191 0.000 1.339 102 D CA 0.128 54.050 54.000 -0.131 0.000 0.816 102 D CB 1.018 41.755 40.800 -0.106 0.000 1.091 102 D HN 0.105 nan 8.370 nan 0.000 0.483 103 V N 1.265 121.056 119.914 -0.205 0.000 2.588 103 V HA 0.232 4.352 4.120 -0.001 0.000 0.304 103 V C 0.464 176.559 176.094 0.001 0.000 1.042 103 V CA -0.923 61.274 62.300 -0.171 0.000 0.877 103 V CB 2.702 34.279 31.823 -0.410 0.000 0.996 103 V HN -0.145 nan 8.190 nan 0.000 0.425 104 V N 3.965 123.858 119.914 -0.034 0.000 2.529 104 V HA 0.063 4.183 4.120 -0.001 0.000 0.292 104 V C 1.234 177.371 176.094 0.073 0.000 1.028 104 V CA 0.393 62.654 62.300 -0.066 0.000 1.074 104 V CB 1.325 33.114 31.823 -0.057 0.000 0.958 104 V HN 1.089 nan 8.190 nan 0.000 0.481 105 S N 2.182 117.870 115.700 -0.020 0.000 2.930 105 S HA 0.066 4.536 4.470 -0.001 0.000 0.257 105 S C 0.699 175.328 174.600 0.049 0.000 1.208 105 S CA -0.226 57.894 58.200 -0.134 0.000 1.233 105 S CB -1.050 61.950 63.200 -0.335 0.000 0.900 105 S HN 0.963 nan 8.310 nan 0.000 0.472 106 T N -1.465 113.140 114.554 0.084 0.000 2.856 106 T HA 0.135 4.484 4.350 -0.001 0.000 0.306 106 T C 1.375 176.151 174.700 0.126 0.000 1.062 106 T CA -0.036 62.144 62.100 0.132 0.000 1.083 106 T CB 0.294 69.240 68.868 0.129 0.000 0.984 106 T HN 0.260 nan 8.240 nan 0.000 0.542 107 T N 1.249 115.883 114.554 0.134 0.000 2.788 107 T HA -0.097 4.252 4.350 -0.001 0.000 0.268 107 T C 1.810 176.571 174.700 0.100 0.000 1.044 107 T CA 1.698 63.872 62.100 0.124 0.000 1.139 107 T CB -0.412 68.517 68.868 0.102 0.000 0.867 107 T HN 0.754 nan 8.240 nan 0.000 0.454 108 E N 1.453 121.701 120.200 0.081 0.000 2.070 108 E HA -0.129 4.220 4.350 -0.001 0.000 0.197 108 E C 2.264 178.889 176.600 0.042 0.000 1.004 108 E CA 1.154 57.581 56.400 0.045 0.000 0.805 108 E CB -0.196 29.526 29.700 0.036 0.000 0.744 108 E HN 0.322 nan 8.360 nan 0.000 0.451 109 N N -0.299 118.472 118.700 0.119 0.000 2.331 109 N HA -0.067 4.673 4.740 -0.001 0.000 0.180 109 N C 1.694 177.406 175.510 0.337 0.000 1.019 109 N CA 0.571 53.750 53.050 0.215 0.000 0.881 109 N CB -0.013 38.663 38.487 0.315 0.000 0.972 109 N HN 0.022 nan 8.380 nan 0.000 0.435 110 V N 1.414 121.491 119.914 0.271 0.000 2.358 110 V HA -0.154 3.966 4.120 -0.001 0.000 0.246 110 V C 2.383 178.619 176.094 0.236 0.000 1.047 110 V CA 1.714 64.181 62.300 0.278 0.000 1.035 110 V CB -0.863 30.988 31.823 0.046 0.000 0.658 110 V HN 0.258 nan 8.190 nan 0.000 0.452 111 A N -0.215 122.694 122.820 0.148 0.000 1.933 111 A HA -0.141 4.179 4.320 -0.001 0.000 0.218 111 A C 2.375 180.010 177.584 0.085 0.000 1.175 111 A CA 2.008 54.127 52.037 0.137 0.000 0.628 111 A CB -0.581 18.490 19.000 0.118 0.000 0.814 111 A HN 0.344 nan 8.150 nan 0.000 0.444 112 V N -1.376 118.472 119.914 -0.111 0.000 2.307 112 V HA -0.266 3.853 4.120 -0.001 0.000 0.245 112 V C 2.349 178.438 176.094 -0.008 0.000 1.045 112 V CA 1.988 64.110 62.300 -0.297 0.000 1.024 112 V CB -1.126 30.426 31.823 -0.452 0.000 0.651 112 V HN 0.719 nan 8.190 nan 0.000 0.449 113 Y N 0.744 120.984 120.300 -0.100 0.000 2.114 113 Y HA -0.277 4.272 4.550 -0.001 0.000 0.282 113 Y C 2.233 178.044 175.900 -0.149 0.000 1.165 113 Y CA 1.932 59.847 58.100 -0.309 0.000 1.148 113 Y CB -0.268 37.972 38.460 -0.366 0.000 0.972 113 Y HN 0.189 nan 8.280 nan 0.000 0.504 114 I N -0.873 119.683 120.570 -0.023 0.000 2.252 114 I HA -0.313 3.857 4.170 -0.001 0.000 0.245 114 I C 2.508 178.608 176.117 -0.027 0.000 1.102 114 I CA 1.288 62.550 61.300 -0.064 0.000 1.385 114 I CB -0.699 37.363 38.000 0.103 0.000 1.064 114 I HN 0.516 nan 8.210 nan 0.000 0.414 115 W N 2.723 123.991 121.300 -0.054 0.000 2.317 115 W HA -0.272 4.388 4.660 -0.000 0.000 0.318 115 W C 1.995 178.464 176.519 -0.083 0.000 1.227 115 W CA 2.022 59.371 57.345 0.006 0.000 1.269 115 W CB -0.473 29.125 29.460 0.230 0.000 1.155 115 W HN 0.216 nan 8.180 nan 0.000 0.484 116 D N 0.097 120.588 120.400 0.153 0.000 2.144 116 D HA -0.194 4.446 4.640 -0.001 0.000 0.199 116 D C 1.710 177.878 176.300 -0.220 0.000 0.984 116 D CA 1.406 55.402 54.000 -0.006 0.000 0.834 116 D CB -0.799 39.963 40.800 -0.062 0.000 0.955 116 D HN 0.137 nan 8.370 nan 0.000 0.465 117 N N 0.113 118.593 118.700 -0.367 0.000 2.188 117 N HA -0.037 4.703 4.740 -0.001 0.000 0.184 117 N C 1.949 177.292 175.510 -0.278 0.000 1.018 117 N CA 0.324 53.147 53.050 -0.379 0.000 0.858 117 N CB -0.240 37.935 38.487 -0.520 0.000 0.989 117 N HN 0.223 nan 8.380 nan 0.000 0.426 118 L N 0.585 121.635 121.223 -0.288 0.000 2.072 118 L HA -0.094 4.246 4.340 -0.001 0.000 0.205 118 L C 2.083 178.727 176.870 -0.376 0.000 1.079 118 L CA 0.831 55.485 54.840 -0.310 0.000 0.752 118 L CB -0.299 41.566 42.059 -0.323 0.000 0.906 118 L HN 0.111 nan 8.230 nan 0.000 0.436 119 Q N 0.433 119.987 119.800 -0.410 0.000 2.364 119 Q HA -0.190 4.150 4.340 -0.001 0.000 0.209 119 Q C 2.017 177.874 176.000 -0.239 0.000 0.977 119 Q CA 1.166 56.760 55.803 -0.348 0.000 0.885 119 Q CB -0.132 28.433 28.738 -0.289 0.000 0.941 119 Q HN 0.551 nan 8.270 nan 0.000 0.464 120 K N -0.002 120.270 120.400 -0.214 0.000 2.097 120 K HA -0.085 4.235 4.320 -0.001 0.000 0.205 120 K C 2.103 178.602 176.600 -0.168 0.000 1.050 120 K CA 1.667 57.859 56.287 -0.159 0.000 0.938 120 K CB 0.074 32.492 32.500 -0.137 0.000 0.718 120 K HN 0.211 nan 8.250 nan 0.000 0.442 121 V N -1.676 118.095 119.914 -0.238 0.000 3.379 121 V HA 0.186 4.306 4.120 -0.001 0.000 0.249 121 V C 0.892 176.621 176.094 -0.607 0.000 1.184 121 V CA -0.192 61.947 62.300 -0.267 0.000 1.106 121 V CB -0.309 31.449 31.823 -0.109 0.000 0.826 121 V HN 0.024 nan 8.190 nan 0.000 0.465 122 L N 2.260 123.072 121.223 -0.685 0.000 2.461 122 L HA 0.332 4.672 4.340 -0.001 0.000 0.272 122 L C -1.806 174.824 176.870 -0.399 0.000 1.197 122 L CA -1.469 52.924 54.840 -0.745 0.000 0.836 122 L CB 0.117 41.862 42.059 -0.524 0.000 1.105 122 L HN 0.158 nan 8.230 nan 0.000 0.477 123 P HA 0.022 nan 4.420 nan 0.000 0.267 123 P C -0.235 176.992 177.300 -0.122 0.000 1.201 123 P CA -0.111 62.912 63.100 -0.128 0.000 0.775 123 P CB 0.254 31.922 31.700 -0.054 0.000 0.854 124 V N 1.484 121.352 119.914 -0.077 0.000 2.673 124 V HA 0.345 4.464 4.120 -0.001 0.000 0.303 124 V C 1.629 177.705 176.094 -0.030 0.000 1.046 124 V CA 0.873 63.138 62.300 -0.058 0.000 1.126 124 V CB -0.825 30.980 31.823 -0.030 0.000 0.934 124 V HN 0.871 nan 8.190 nan 0.000 0.487 125 G N 2.299 111.086 108.800 -0.022 0.000 2.179 125 G HA2 -0.162 3.797 3.960 -0.001 0.000 0.260 125 G HA3 -0.162 3.797 3.960 -0.001 0.000 0.260 125 G C 0.896 175.851 174.900 0.091 0.000 0.977 125 G CA 1.140 46.268 45.100 0.047 0.000 0.641 125 G HN 1.794 nan 8.290 nan 0.000 0.533 126 V N -0.035 119.883 119.914 0.007 0.000 2.878 126 V HA 0.403 4.522 4.120 -0.001 0.000 0.250 126 V C 1.460 177.495 176.094 -0.099 0.000 1.075 126 V CA 1.018 63.342 62.300 0.040 0.000 1.096 126 V CB -0.059 31.765 31.823 0.003 0.000 0.724 126 V HN 0.483 nan 8.190 nan 0.000 0.467 127 L N -0.086 120.998 121.223 -0.232 0.000 2.513 127 L HA 0.057 4.396 4.340 -0.001 0.000 0.272 127 L C 0.555 177.257 176.870 -0.279 0.000 1.187 127 L CA 0.956 55.570 54.840 -0.378 0.000 0.895 127 L CB 0.457 42.044 42.059 -0.787 0.000 1.147 127 L HN 0.413 nan 8.230 nan 0.000 0.483 128 Y N 5.012 125.097 120.300 -0.358 0.000 2.609 128 Y HA 0.352 4.901 4.550 -0.001 0.000 0.281 128 Y C 0.489 176.460 175.900 0.119 0.000 1.132 128 Y CA 0.305 58.241 58.100 -0.273 0.000 1.264 128 Y CB 0.420 38.607 38.460 -0.455 0.000 1.325 128 Y HN 0.613 nan 8.280 nan 0.000 0.514 129 K N 0.571 121.015 120.400 0.074 0.000 2.557 129 K HA 0.554 4.874 4.320 -0.001 0.000 0.261 129 K C -2.315 174.400 176.600 0.193 0.000 0.932 129 K CA -0.682 55.640 56.287 0.059 0.000 0.829 129 K CB 2.234 34.661 32.500 -0.122 0.000 1.358 129 K HN -0.185 nan 8.250 nan 0.000 0.430 130 V N 3.625 123.700 119.914 0.268 0.000 2.487 130 V HA 0.433 4.553 4.120 -0.001 0.000 0.298 130 V C -0.732 175.470 176.094 0.180 0.000 1.028 130 V CA -0.764 61.687 62.300 0.251 0.000 0.860 130 V CB 1.682 33.726 31.823 0.370 0.000 0.991 130 V HN 0.681 nan 8.190 nan 0.000 0.427 131 K N 3.916 124.405 120.400 0.148 0.000 2.376 131 K HA 0.776 5.095 4.320 -0.001 0.000 0.257 131 K C -1.742 174.938 176.600 0.134 0.000 0.939 131 K CA -0.476 55.866 56.287 0.092 0.000 0.809 131 K CB 2.092 34.630 32.500 0.064 0.000 1.121 131 K HN 0.477 nan 8.250 nan 0.000 0.425 132 V N 5.106 125.070 119.914 0.084 0.000 2.444 132 V HA 0.313 4.433 4.120 -0.001 0.000 0.294 132 V C -1.254 174.882 176.094 0.071 0.000 1.022 132 V CA -0.851 61.545 62.300 0.160 0.000 0.850 132 V CB 1.010 32.946 31.823 0.189 0.000 0.992 132 V HN 0.640 nan 8.190 nan 0.000 0.426 133 Y N 2.527 122.861 120.300 0.057 0.000 2.404 133 Y HA 0.272 4.822 4.550 -0.001 0.000 0.344 133 Y C 1.322 177.162 175.900 -0.099 0.000 0.970 133 Y CA -0.372 57.720 58.100 -0.014 0.000 1.180 133 Y CB 1.111 39.554 38.460 -0.028 0.000 1.138 133 Y HN 0.759 nan 8.280 nan 0.000 0.510 134 E N 1.718 121.878 120.200 -0.067 0.000 2.107 134 E HA -0.085 4.265 4.350 -0.001 0.000 0.191 134 E C 0.428 176.736 176.600 -0.487 0.000 0.982 134 E CA 1.272 57.392 56.400 -0.466 0.000 0.809 134 E CB 0.457 29.884 29.700 -0.455 0.000 0.756 134 E HN 0.738 nan 8.360 nan 0.000 0.459 135 T N -3.178 111.263 114.554 -0.188 0.000 2.778 135 T HA 0.153 4.502 4.350 -0.001 0.000 0.293 135 T C 0.238 174.965 174.700 0.045 0.000 1.144 135 T CA -0.540 61.512 62.100 -0.080 0.000 1.010 135 T CB 0.994 69.833 68.868 -0.048 0.000 1.325 135 T HN -0.233 nan 8.240 nan 0.000 0.515 136 D N 0.609 121.031 120.400 0.037 0.000 2.228 136 D HA -0.068 4.572 4.640 -0.001 0.000 0.203 136 D C 1.201 177.585 176.300 0.140 0.000 0.988 136 D CA 1.222 55.272 54.000 0.083 0.000 0.864 136 D CB -0.081 40.732 40.800 0.023 0.000 0.928 136 D HN 0.478 nan 8.370 nan 0.000 0.469 137 N N 0.168 118.914 118.700 0.076 0.000 2.205 137 N HA 0.017 4.757 4.740 -0.001 0.000 0.201 137 N C -0.574 174.948 175.510 0.020 0.000 1.128 137 N CA -0.001 53.079 53.050 0.049 0.000 0.867 137 N CB 0.546 39.049 38.487 0.026 0.000 0.996 137 N HN 0.044 nan 8.380 nan 0.000 0.503 138 N N 0.898 119.602 118.700 0.005 0.000 2.491 138 N HA 0.433 5.172 4.740 -0.001 0.000 0.274 138 N C -0.864 174.601 175.510 -0.074 0.000 1.023 138 N CA -0.167 52.863 53.050 -0.034 0.000 0.902 138 N CB 1.885 40.344 38.487 -0.046 0.000 1.267 138 N HN -0.005 nan 8.380 nan 0.000 0.503 139 I N 0.974 121.471 120.570 -0.121 0.000 2.647 139 I HA 0.503 4.673 4.170 -0.001 0.000 0.295 139 I C -0.590 175.445 176.117 -0.135 0.000 1.078 139 I CA -1.128 60.032 61.300 -0.233 0.000 1.048 139 I CB 2.421 40.178 38.000 -0.405 0.000 1.239 139 I HN -0.055 nan 8.210 nan 0.000 0.421 140 V N 5.984 125.836 119.914 -0.103 0.000 2.604 140 V HA 0.487 4.607 4.120 -0.001 0.000 0.305 140 V C -0.375 175.704 176.094 -0.024 0.000 1.043 140 V CA -0.706 61.572 62.300 -0.036 0.000 0.888 140 V CB 2.464 34.297 31.823 0.017 0.000 0.995 140 V HN 0.407 nan 8.190 nan 0.000 0.429 141 V N 4.768 124.677 119.914 -0.007 0.000 2.448 141 V HA 0.479 4.599 4.120 -0.001 0.000 0.295 141 V C -1.238 174.891 176.094 0.059 0.000 1.025 141 V CA -0.693 61.613 62.300 0.010 0.000 0.859 141 V CB 1.713 33.514 31.823 -0.037 0.000 0.988 141 V HN 0.766 nan 8.190 nan 0.000 0.431 142 Y N 4.088 124.334 120.300 -0.091 0.000 2.409 142 Y HA 0.529 5.078 4.550 -0.001 0.000 0.343 142 Y C 0.511 176.222 175.900 -0.315 0.000 0.973 142 Y CA -1.109 56.870 58.100 -0.201 0.000 1.064 142 Y CB 2.153 40.506 38.460 -0.178 0.000 1.207 142 Y HN 0.599 nan 8.280 nan 0.000 0.452 143 K N 3.514 123.228 120.400 -1.143 0.000 2.592 143 K HA 0.306 4.626 4.320 -0.001 0.000 0.203 143 K C 0.706 176.298 176.600 -1.681 0.000 1.070 143 K CA 0.349 55.976 56.287 -1.100 0.000 1.062 143 K CB 0.784 32.904 32.500 -0.634 0.000 0.814 143 K HN 1.007 nan 8.250 nan 0.000 0.502 144 G N 1.728 108.761 108.800 -2.943 0.000 2.168 144 G HA2 -0.310 3.650 3.960 -0.001 0.000 0.257 144 G HA3 -0.310 3.650 3.960 -0.001 0.000 0.257 144 G C -0.131 174.289 174.900 -0.799 0.000 0.997 144 G CA 0.531 44.471 45.100 -1.933 0.000 0.708 144 G HN 0.420 nan 8.290 nan 0.000 0.520 145 E N 0.000 119.777 120.200 -0.704 0.000 2.725 145 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 145 E CA 0.000 56.225 56.400 -0.292 0.000 0.976 145 E CB 0.000 29.553 29.700 -0.244 0.000 0.812 145 E HN 0.000 nan 8.360 nan 0.000 0.440