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 2btj_1_A DATA FIRST_RESID 1 DATA SEQUENCE GGAIKPDMKI NLRMEGNVNG HHFVIDGDGT GKPFEGKQSM DLEVKEGGPL DATA SEQUENCE PFAFDILTTA XXXXNRVFAE YPDHIQDYFK QSFPKGYSWE RSLTFEDGGI DATA SEQUENCE CIARNDITME GDTFYNKVRF HGVNFPANGP VMQKKTLKWE PSTEKMYVRD DATA SEQUENCE GVLTGDITMA LLLEGNAHYR CDFRTTYKAK EKGVKLPGYH FVDHCIEILS DATA SEQUENCE HDKDYNKVKL YEHAVAHSGL PD 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.974 3.960 0.024 0.000 0.244 1 G C 0.000 174.981 174.900 0.135 0.000 0.946 1 G CA 0.000 45.223 45.100 0.205 0.000 0.502 2 G N 0.397 109.258 108.800 0.102 0.000 5.005 2 G HA2 0.069 4.043 3.960 0.024 0.000 0.251 2 G HA3 0.069 4.043 3.960 0.024 0.000 0.251 2 G C 1.798 176.746 174.900 0.079 0.000 1.536 2 G CA 2.062 47.204 45.100 0.070 0.000 1.060 2 G HN 1.899 nan 8.290 nan 0.000 0.683 3 A N 0.667 123.544 122.820 0.095 0.000 1.898 3 A HA 0.503 4.837 4.320 0.024 0.000 0.216 3 A C 1.365 178.985 177.584 0.061 0.000 1.181 3 A CA 1.560 53.651 52.037 0.090 0.000 0.620 3 A CB -0.235 18.846 19.000 0.134 0.000 0.819 3 A HN 0.841 nan 8.150 nan 0.000 0.442 4 I N 0.295 120.922 120.570 0.095 0.000 2.359 4 I HA 0.283 4.467 4.170 0.024 0.000 0.294 4 I C -0.536 175.693 176.117 0.186 0.000 0.987 4 I CA -0.781 60.545 61.300 0.044 0.000 1.225 4 I CB 1.725 39.713 38.000 -0.021 0.000 1.366 4 I HN -0.010 nan 8.210 nan 0.000 0.466 5 K N 7.052 127.516 120.400 0.106 0.000 2.098 5 K HA 0.346 4.680 4.320 0.024 0.000 0.261 5 K C -1.804 174.976 176.600 0.299 0.000 0.987 5 K CA -1.774 54.615 56.287 0.170 0.000 0.916 5 K CB 0.509 33.046 32.500 0.062 0.000 1.039 5 K HN 0.146 nan 8.250 nan 0.000 0.455 6 P HA -0.128 nan 4.420 nan 0.000 0.221 6 P C -0.617 176.840 177.300 0.262 0.000 1.145 6 P CA 1.278 64.595 63.100 0.362 0.000 0.795 6 P CB 0.295 32.095 31.700 0.166 0.000 0.775 7 D N -0.781 119.724 120.400 0.176 0.000 2.505 7 D HA 0.317 4.971 4.640 0.024 0.000 0.250 7 D C -0.756 175.612 176.300 0.112 0.000 1.164 7 D CA -0.220 53.865 54.000 0.143 0.000 0.870 7 D CB 0.523 41.380 40.800 0.095 0.000 1.160 7 D HN -0.243 nan 8.370 nan 0.000 0.549 8 M N 2.237 121.935 119.600 0.162 0.000 2.535 8 M HA 0.401 4.895 4.480 0.024 0.000 0.314 8 M C 0.042 176.418 176.300 0.127 0.000 1.153 8 M CA -0.857 54.501 55.300 0.097 0.000 0.924 8 M CB 2.040 34.709 32.600 0.115 0.000 1.710 8 M HN 0.037 nan 8.290 nan 0.000 0.451 9 K N 2.166 122.582 120.400 0.026 0.000 2.095 9 K HA 0.764 5.098 4.320 0.024 0.000 0.252 9 K C -0.704 175.929 176.600 0.056 0.000 0.977 9 K CA -0.486 55.815 56.287 0.024 0.000 0.900 9 K CB 1.528 34.009 32.500 -0.031 0.000 1.060 9 K HN 0.663 nan 8.250 nan 0.000 0.449 10 I N 1.498 122.092 120.570 0.040 0.000 2.478 10 I HA 0.228 4.412 4.170 0.024 0.000 0.287 10 I C -0.241 175.849 176.117 -0.045 0.000 1.042 10 I CA -0.848 60.492 61.300 0.065 0.000 1.067 10 I CB 1.882 39.959 38.000 0.129 0.000 1.233 10 I HN 0.369 nan 8.210 nan 0.000 0.431 11 N N 7.862 126.469 118.700 -0.156 0.000 2.372 11 N HA 0.696 5.450 4.740 0.024 0.000 0.291 11 N C -1.822 173.687 175.510 -0.002 0.000 1.024 11 N CA -0.342 52.618 53.050 -0.149 0.000 0.873 11 N CB 2.604 40.840 38.487 -0.419 0.000 1.206 11 N HN 0.727 nan 8.380 nan 0.000 0.486 12 L N 2.303 123.561 121.223 0.059 0.000 2.506 12 L HA 0.603 4.957 4.340 0.024 0.000 0.257 12 L C -1.557 175.373 176.870 0.099 0.000 0.964 12 L CA -0.774 54.123 54.840 0.096 0.000 0.836 12 L CB 2.154 44.275 42.059 0.104 0.000 1.384 12 L HN 0.630 nan 8.230 nan 0.000 0.410 13 R N 4.861 125.419 120.500 0.097 0.000 2.533 13 R HA 0.586 4.940 4.340 0.024 0.000 0.288 13 R C -1.824 174.521 176.300 0.075 0.000 1.039 13 R CA -0.629 55.523 56.100 0.088 0.000 0.909 13 R CB 1.923 32.272 30.300 0.081 0.000 1.195 13 R HN 0.830 nan 8.270 nan 0.000 0.438 14 M N 3.349 123.000 119.600 0.085 0.000 2.383 14 M HA 0.434 4.928 4.480 0.024 0.000 0.325 14 M C -1.489 174.829 176.300 0.031 0.000 1.092 14 M CA -0.419 54.929 55.300 0.079 0.000 0.961 14 M CB 2.041 34.724 32.600 0.139 0.000 1.672 14 M HN 0.783 nan 8.290 nan 0.000 0.438 15 E N 2.764 122.931 120.200 -0.055 0.000 2.293 15 E HA 0.789 5.153 4.350 0.024 0.000 0.270 15 E C -1.254 175.101 176.600 -0.409 0.000 0.879 15 E CA -0.660 55.618 56.400 -0.203 0.000 0.756 15 E CB 2.450 32.115 29.700 -0.058 0.000 1.208 15 E HN 0.950 nan 8.360 nan 0.000 0.428 16 G N 2.237 110.499 108.800 -0.897 0.000 2.554 16 G HA2 0.299 4.273 3.960 0.024 0.000 0.306 16 G HA3 0.299 4.273 3.960 0.024 0.000 0.306 16 G C -1.722 172.657 174.900 -0.869 0.000 1.320 16 G CA -0.621 43.889 45.100 -0.984 0.000 0.800 16 G HN 0.431 nan 8.290 nan 0.000 0.481 17 N N -0.646 117.890 118.700 -0.273 0.000 2.503 17 N HA 0.456 5.210 4.740 0.024 0.000 0.287 17 N C -1.882 173.846 175.510 0.364 0.000 1.096 17 N CA -0.204 52.955 53.050 0.182 0.000 0.936 17 N CB 2.276 40.931 38.487 0.280 0.000 1.570 17 N HN 0.401 nan 8.380 nan 0.000 0.504 18 V N 3.932 124.099 119.914 0.422 0.000 2.444 18 V HA 0.347 4.482 4.120 0.024 0.000 0.294 18 V C 0.339 176.565 176.094 0.220 0.000 1.022 18 V CA -0.594 61.829 62.300 0.206 0.000 0.850 18 V CB 1.115 32.703 31.823 -0.392 0.000 0.992 18 V HN 0.839 nan 8.190 nan 0.000 0.426 19 N N 3.875 122.710 118.700 0.225 0.000 2.693 19 N HA -0.224 4.530 4.740 0.024 0.000 0.249 19 N C 1.082 176.714 175.510 0.203 0.000 1.119 19 N CA 2.008 55.182 53.050 0.205 0.000 0.717 19 N CB -0.940 37.670 38.487 0.206 0.000 1.071 19 N HN 1.454 nan 8.380 nan 0.000 0.555 20 G N -2.057 106.874 108.800 0.219 0.000 2.195 20 G HA2 -0.320 3.654 3.960 0.024 0.000 0.224 20 G HA3 -0.320 3.654 3.960 0.024 0.000 0.224 20 G C -0.199 174.859 174.900 0.263 0.000 0.990 20 G CA 0.269 45.490 45.100 0.202 0.000 0.639 20 G HN 0.790 nan 8.290 nan 0.000 0.514 21 H N 0.492 119.717 119.070 0.258 0.000 2.594 21 H HA 0.625 5.195 4.556 0.023 0.000 0.304 21 H C 0.346 175.932 175.328 0.431 0.000 1.068 21 H CA -0.364 55.879 56.048 0.325 0.000 1.308 21 H CB 0.381 30.364 29.762 0.367 0.000 1.409 21 H HN 0.447 nan 8.280 nan 0.000 0.460 22 H N 4.994 123.977 119.070 -0.144 0.000 2.551 22 H HA 0.400 4.970 4.556 0.024 0.000 0.358 22 H C -1.066 174.247 175.328 -0.026 0.000 1.151 22 H CA -0.108 55.873 56.048 -0.112 0.000 1.374 22 H CB 0.250 29.937 29.762 -0.125 0.000 1.473 22 H HN 0.530 nan 8.280 nan 0.000 0.574 23 F N 0.843 120.260 119.950 -0.889 0.000 2.719 23 F HA 0.565 5.106 4.527 0.023 0.000 0.309 23 F C -2.284 173.220 175.800 -0.493 0.000 1.138 23 F CA -1.156 56.515 58.000 -0.548 0.000 0.943 23 F CB 0.471 39.410 39.000 -0.102 0.000 1.304 23 F HN 0.355 nan 8.300 nan 0.000 0.445 24 V N 2.977 122.860 119.914 -0.052 0.000 2.686 24 V HA 0.627 4.761 4.120 0.024 0.000 0.306 24 V C -0.672 175.508 176.094 0.142 0.000 1.065 24 V CA -0.669 61.634 62.300 0.006 0.000 0.894 24 V CB 1.949 33.774 31.823 0.004 0.000 1.004 24 V HN 0.758 nan 8.190 nan 0.000 0.424 25 I N 3.340 124.006 120.570 0.160 0.000 2.499 25 I HA 0.484 4.669 4.170 0.024 0.000 0.288 25 I C -1.191 175.005 176.117 0.131 0.000 1.048 25 I CA -0.523 60.875 61.300 0.164 0.000 1.062 25 I CB 2.336 40.455 38.000 0.198 0.000 1.238 25 I HN 0.474 nan 8.210 nan 0.000 0.426 26 D N 4.062 124.532 120.400 0.117 0.000 2.181 26 D HA 0.674 5.328 4.640 0.024 0.000 0.248 26 D C -0.044 176.319 176.300 0.105 0.000 1.020 26 D CA -0.034 54.027 54.000 0.101 0.000 0.891 26 D CB 2.336 43.186 40.800 0.084 0.000 1.187 26 D HN 0.714 nan 8.370 nan 0.000 0.443 27 G N 0.052 108.908 108.800 0.094 0.000 2.638 27 G HA2 0.477 4.451 3.960 0.024 0.000 0.302 27 G HA3 0.477 4.451 3.960 0.024 0.000 0.302 27 G C -1.619 173.318 174.900 0.063 0.000 1.365 27 G CA -0.576 44.578 45.100 0.089 0.000 0.987 27 G HN 0.324 nan 8.290 nan 0.000 0.495 28 D N 0.045 120.476 120.400 0.051 0.000 2.788 28 D HA 0.659 5.313 4.640 0.024 0.000 0.247 28 D C 0.278 176.594 176.300 0.026 0.000 1.236 28 D CA 0.085 54.102 54.000 0.030 0.000 0.898 28 D CB 1.538 42.355 40.800 0.028 0.000 1.401 28 D HN 0.738 nan 8.370 nan 0.000 0.549 29 G N 0.946 109.755 108.800 0.015 0.000 2.782 29 G HA2 0.740 4.715 3.960 0.024 0.000 0.304 29 G HA3 0.740 4.715 3.960 0.024 0.000 0.304 29 G C -1.024 173.874 174.900 -0.003 0.000 1.315 29 G CA -0.326 44.777 45.100 0.004 0.000 0.791 29 G HN 0.678 nan 8.290 nan 0.000 0.519 30 T N -3.513 111.025 114.554 -0.028 0.000 2.843 30 T HA 0.845 5.210 4.350 0.024 0.000 0.302 30 T C -0.240 174.398 174.700 -0.104 0.000 1.232 30 T CA 0.031 62.123 62.100 -0.013 0.000 1.009 30 T CB 1.904 70.782 68.868 0.016 0.000 1.254 30 T HN 2.077 nan 8.240 nan 0.000 0.504 31 G N 0.337 109.121 108.800 -0.028 0.000 2.646 31 G HA2 0.601 4.576 3.960 0.024 0.000 0.291 31 G HA3 0.601 4.576 3.960 0.024 0.000 0.291 31 G C -1.902 173.163 174.900 0.275 0.000 1.445 31 G CA -1.118 43.920 45.100 -0.103 0.000 0.814 31 G HN 0.760 nan 8.290 nan 0.000 0.495 32 K N 2.333 122.906 120.400 0.288 0.000 2.484 32 K HA 0.287 4.621 4.320 0.024 0.000 0.226 32 K C -1.732 175.091 176.600 0.373 0.000 1.031 32 K CA -1.816 54.658 56.287 0.312 0.000 1.026 32 K CB 2.840 35.468 32.500 0.214 0.000 1.412 32 K HN 0.203 nan 8.250 nan 0.000 0.492 33 P HA -0.199 nan 4.420 nan 0.000 0.216 33 P C 0.770 177.978 177.300 -0.154 0.000 1.153 33 P CA 1.457 64.525 63.100 -0.054 0.000 0.858 33 P CB 0.063 31.489 31.700 -0.457 0.000 0.789 34 F N 0.388 120.418 119.950 0.134 0.000 2.502 34 F HA -0.007 4.534 4.527 0.023 0.000 0.298 34 F C 2.185 178.063 175.800 0.130 0.000 1.111 34 F CA 0.912 58.982 58.000 0.116 0.000 1.445 34 F CB -0.709 38.344 39.000 0.089 0.000 1.081 34 F HN -0.006 nan 8.300 nan 0.000 0.558 35 E N -0.518 119.846 120.200 0.274 0.000 2.472 35 E HA 0.182 4.546 4.350 0.024 0.000 0.196 35 E C 1.553 178.290 176.600 0.228 0.000 1.033 35 E CA 0.405 56.937 56.400 0.220 0.000 0.886 35 E CB 0.243 30.049 29.700 0.176 0.000 0.944 35 E HN 0.298 nan 8.360 nan 0.000 0.492 36 G N 2.424 111.359 108.800 0.225 0.000 2.246 36 G HA2 -0.309 3.666 3.960 0.024 0.000 0.273 36 G HA3 -0.309 3.666 3.960 0.024 0.000 0.273 36 G C -0.210 174.843 174.900 0.255 0.000 1.055 36 G CA 0.612 45.851 45.100 0.231 0.000 0.851 36 G HN 0.140 nan 8.290 nan 0.000 0.500 37 K N -0.383 120.127 120.400 0.184 0.000 2.426 37 K HA 0.697 5.032 4.320 0.024 0.000 0.251 37 K C -0.022 176.502 176.600 -0.126 0.000 0.941 37 K CA -0.802 55.489 56.287 0.008 0.000 0.808 37 K CB 1.982 34.504 32.500 0.037 0.000 1.265 37 K HN 0.543 nan 8.250 nan 0.000 0.432 38 Q N -0.494 119.124 119.800 -0.303 0.000 2.472 38 Q HA 0.594 4.948 4.340 0.024 0.000 0.281 38 Q C -1.564 174.325 176.000 -0.184 0.000 0.997 38 Q CA -1.026 54.528 55.803 -0.414 0.000 0.828 38 Q CB 2.069 30.263 28.738 -0.907 0.000 1.443 38 Q HN 0.611 nan 8.270 nan 0.000 0.390 39 S N 1.723 117.372 115.700 -0.086 0.000 2.564 39 S HA 0.864 5.348 4.470 0.024 0.000 0.274 39 S C -0.829 173.776 174.600 0.008 0.000 1.124 39 S CA -0.757 57.478 58.200 0.057 0.000 0.869 39 S CB 2.133 65.421 63.200 0.145 0.000 1.105 39 S HN 0.894 nan 8.310 nan 0.000 0.472 40 M N 1.849 121.478 119.600 0.049 0.000 2.465 40 M HA 0.455 4.950 4.480 0.024 0.000 0.284 40 M C -2.422 173.918 176.300 0.065 0.000 1.212 40 M CA -0.325 55.004 55.300 0.047 0.000 0.910 40 M CB 2.077 34.709 32.600 0.053 0.000 1.725 40 M HN 0.736 nan 8.290 nan 0.000 0.477 41 D N 4.929 125.361 120.400 0.053 0.000 2.280 41 D HA 0.522 5.177 4.640 0.024 0.000 0.236 41 D C -1.008 175.333 176.300 0.068 0.000 1.082 41 D CA -0.013 54.016 54.000 0.048 0.000 0.834 41 D CB 1.611 42.428 40.800 0.029 0.000 1.100 41 D HN 0.532 nan 8.370 nan 0.000 0.486 42 L N 1.503 122.776 121.223 0.083 0.000 2.331 42 L HA 0.478 4.832 4.340 0.024 0.000 0.275 42 L C 0.293 177.217 176.870 0.091 0.000 1.022 42 L CA -0.626 54.288 54.840 0.125 0.000 0.812 42 L CB 1.927 44.128 42.059 0.236 0.000 1.257 42 L HN 0.228 nan 8.230 nan 0.000 0.435 43 E N 1.423 121.688 120.200 0.107 0.000 2.274 43 E HA 0.315 4.679 4.350 0.024 0.000 0.269 43 E C -1.526 175.140 176.600 0.110 0.000 0.891 43 E CA -0.664 55.785 56.400 0.082 0.000 0.784 43 E CB 2.394 32.129 29.700 0.058 0.000 1.225 43 E HN 0.291 nan 8.360 nan 0.000 0.412 44 V N 6.012 125.994 119.914 0.113 0.000 2.446 44 V HA 0.013 4.148 4.120 0.024 0.000 0.276 44 V C 1.116 177.266 176.094 0.094 0.000 1.030 44 V CA 0.178 62.552 62.300 0.124 0.000 1.033 44 V CB 0.768 32.659 31.823 0.113 0.000 0.993 44 V HN 0.637 nan 8.190 nan 0.000 0.477 45 K N 3.144 123.602 120.400 0.096 0.000 2.211 45 K HA 0.236 4.570 4.320 0.024 0.000 0.201 45 K C 0.484 177.129 176.600 0.075 0.000 1.052 45 K CA 0.651 56.984 56.287 0.077 0.000 0.973 45 K CB 0.514 33.058 32.500 0.074 0.000 0.766 45 K HN 0.733 nan 8.250 nan 0.000 0.466 46 E N -1.445 118.802 120.200 0.078 0.000 2.383 46 E HA 0.420 4.784 4.350 0.024 0.000 0.275 46 E C -0.208 176.439 176.600 0.078 0.000 0.918 46 E CA -0.227 56.216 56.400 0.072 0.000 0.764 46 E CB 2.130 31.872 29.700 0.070 0.000 1.252 46 E HN 0.128 nan 8.360 nan 0.000 0.449 47 G N 1.278 110.133 108.800 0.092 0.000 2.176 47 G HA2 -0.249 3.725 3.960 0.024 0.000 0.253 47 G HA3 -0.249 3.725 3.960 0.024 0.000 0.253 47 G C 0.517 175.590 174.900 0.288 0.000 0.979 47 G CA -0.164 45.023 45.100 0.144 0.000 0.641 47 G HN 0.755 nan 8.290 nan 0.000 0.530 48 G N 1.019 109.911 108.800 0.153 0.000 2.483 48 G HA2 0.581 4.556 3.960 0.024 0.000 0.248 48 G HA3 0.581 4.556 3.960 0.024 0.000 0.248 48 G C -1.166 173.781 174.900 0.080 0.000 1.248 48 G CA -0.025 45.131 45.100 0.094 0.000 0.838 48 G HN 0.397 nan 8.290 nan 0.000 0.566 49 P HA 0.287 nan 4.420 nan 0.000 0.284 49 P C -0.121 177.097 177.300 -0.136 0.000 1.253 49 P CA -0.546 62.533 63.100 -0.035 0.000 0.800 49 P CB 1.512 33.187 31.700 -0.042 0.000 0.961 50 L N 4.867 125.938 121.223 -0.254 0.000 2.455 50 L HA 0.107 4.461 4.340 0.024 0.000 0.272 50 L C -0.871 175.623 176.870 -0.627 0.000 1.174 50 L CA -1.195 53.287 54.840 -0.597 0.000 0.869 50 L CB 0.237 41.724 42.059 -0.953 0.000 1.130 50 L HN 0.332 nan 8.230 nan 0.000 0.474 51 P HA 0.030 nan 4.420 nan 0.000 0.257 51 P C -0.560 176.586 177.300 -0.258 0.000 1.281 51 P CA 0.322 63.192 63.100 -0.382 0.000 0.826 51 P CB -0.035 31.470 31.700 -0.326 0.000 1.237 52 F N -1.891 117.862 119.950 -0.327 0.000 2.620 52 F HA 0.807 5.348 4.527 0.023 0.000 0.320 52 F C -0.495 175.071 175.800 -0.391 0.000 1.069 52 F CA -2.405 55.377 58.000 -0.362 0.000 0.953 52 F CB 0.379 39.141 39.000 -0.397 0.000 1.322 52 F HN -0.210 nan 8.300 nan 0.000 0.479 53 A N 1.616 124.336 122.820 -0.167 0.000 2.522 53 A HA 0.143 4.477 4.320 0.024 0.000 0.256 53 A C 0.564 178.027 177.584 -0.202 0.000 1.086 53 A CA -0.191 51.682 52.037 -0.273 0.000 0.763 53 A CB -0.822 18.020 19.000 -0.262 0.000 1.024 53 A HN 0.933 nan 8.150 nan 0.000 0.502 54 F N 1.823 121.450 119.950 -0.538 0.000 2.250 54 F HA -0.180 4.360 4.527 0.023 0.000 0.301 54 F C 1.578 177.293 175.800 -0.141 0.000 1.077 54 F CA 2.193 59.956 58.000 -0.395 0.000 1.348 54 F CB 0.155 38.856 39.000 -0.498 0.000 1.040 54 F HN 0.708 nan 8.300 nan 0.000 0.509 55 D N 0.739 121.150 120.400 0.018 0.000 2.221 55 D HA -0.218 4.436 4.640 0.024 0.000 0.204 55 D C 2.338 178.828 176.300 0.317 0.000 0.982 55 D CA 1.774 55.843 54.000 0.115 0.000 0.857 55 D CB -0.492 40.216 40.800 -0.153 0.000 0.934 55 D HN 0.570 nan 8.370 nan 0.000 0.475 56 I N -1.992 118.700 120.570 0.202 0.000 2.614 56 I HA -0.159 4.025 4.170 0.024 0.000 0.258 56 I C 1.882 178.239 176.117 0.400 0.000 1.189 56 I CA 0.971 62.569 61.300 0.496 0.000 1.462 56 I CB -0.307 37.895 38.000 0.337 0.000 1.092 56 I HN -0.093 nan 8.210 nan 0.000 0.442 57 L N 1.380 122.555 121.223 -0.081 0.000 2.249 57 L HA -0.030 4.325 4.340 0.024 0.000 0.207 57 L C 2.898 179.771 176.870 0.005 0.000 1.090 57 L CA 1.190 55.821 54.840 -0.348 0.000 0.802 57 L CB -1.077 40.516 42.059 -0.778 0.000 0.947 57 L HN 0.390 nan 8.230 nan 0.000 0.453 58 T N -2.385 112.251 114.554 0.136 0.000 2.680 58 T HA -0.298 4.066 4.350 0.024 0.000 0.268 58 T C 1.810 176.633 174.700 0.204 0.000 1.033 58 T CA 2.189 64.435 62.100 0.243 0.000 1.152 58 T CB -1.183 67.921 68.868 0.394 0.000 0.859 58 T HN 0.489 nan 8.240 nan 0.000 0.452 59 T N -0.238 114.422 114.554 0.177 0.000 3.113 59 T HA 0.519 4.884 4.350 0.024 0.000 0.263 59 T C 0.949 175.728 174.700 0.132 0.000 1.143 59 T CA 0.220 62.358 62.100 0.064 0.000 1.090 59 T CB -0.499 68.353 68.868 -0.026 0.000 0.922 59 T HN 0.770 nan 8.240 nan 0.000 0.521 66 R N 2.029 122.401 120.500 -0.214 0.000 2.377 66 R HA 0.158 4.513 4.340 0.024 0.000 0.207 66 R C 1.103 177.071 176.300 -0.553 0.000 1.075 66 R CA 0.664 56.373 56.100 -0.652 0.000 1.035 66 R CB -0.487 28.756 30.300 -1.761 0.000 0.857 66 R HN 0.479 nan 8.270 nan 0.000 0.475 67 V N -0.162 119.533 119.914 -0.364 0.000 2.515 67 V HA -0.134 4.001 4.120 0.024 0.000 0.250 67 V C 0.544 176.343 176.094 -0.491 0.000 1.058 67 V CA 1.228 63.275 62.300 -0.423 0.000 1.064 67 V CB -0.380 30.981 31.823 -0.770 0.000 0.675 67 V HN 0.166 nan 8.190 nan 0.000 0.461 68 F N 0.978 120.845 119.950 -0.138 0.000 2.605 68 F HA 0.578 5.112 4.527 0.012 0.000 0.352 68 F C 0.350 176.110 175.800 -0.066 0.000 1.236 68 F CA 0.215 58.166 58.000 -0.082 0.000 1.267 68 F CB -0.097 38.866 39.000 -0.061 0.000 1.632 68 F HN 0.065 nan 8.300 nan 0.000 0.639 69 A N 1.740 124.600 122.820 0.067 0.000 2.513 69 A HA 0.362 4.696 4.320 0.024 0.000 0.296 69 A C -0.791 176.857 177.584 0.106 0.000 1.052 69 A CA -0.832 51.230 52.037 0.041 0.000 0.714 69 A CB 0.924 19.924 19.000 -0.001 0.000 1.279 69 A HN 0.452 nan 8.150 nan 0.000 0.397 70 E N 2.268 122.502 120.200 0.057 0.000 2.166 70 E HA 0.299 4.664 4.350 0.024 0.000 0.279 70 E C -1.473 175.141 176.600 0.024 0.000 1.095 70 E CA 0.110 56.569 56.400 0.099 0.000 0.888 70 E CB 0.230 29.996 29.700 0.111 0.000 1.041 70 E HN 0.510 nan 8.360 nan 0.000 0.414 71 Y N 4.984 125.295 120.300 0.018 0.000 2.328 71 Y HA 0.301 4.863 4.550 0.020 0.000 0.337 71 Y C -1.839 174.053 175.900 -0.014 0.000 1.008 71 Y CA -2.090 55.995 58.100 -0.025 0.000 1.129 71 Y CB 1.326 39.756 38.460 -0.050 0.000 1.185 71 Y HN 0.582 nan 8.280 nan 0.000 0.476 72 P HA 0.100 nan 4.420 nan 0.000 0.274 72 P C 0.007 177.311 177.300 0.006 0.000 1.246 72 P CA -0.232 62.876 63.100 0.014 0.000 0.795 72 P CB 0.976 32.626 31.700 -0.083 0.000 1.006 73 D N -0.625 119.827 120.400 0.087 0.000 2.219 73 D HA -0.144 4.510 4.640 0.024 0.000 0.205 73 D C 1.381 177.727 176.300 0.076 0.000 0.970 73 D CA 1.483 55.536 54.000 0.088 0.000 0.851 73 D CB -0.580 40.287 40.800 0.113 0.000 0.943 73 D HN 0.660 nan 8.370 nan 0.000 0.488 74 H N -1.189 117.915 119.070 0.056 0.000 2.547 74 H HA 0.310 4.880 4.556 0.023 0.000 0.266 74 H C 0.290 175.639 175.328 0.036 0.000 0.988 74 H CA -0.040 56.034 56.048 0.044 0.000 1.147 74 H CB -0.166 29.624 29.762 0.046 0.000 1.365 74 H HN 0.024 nan 8.280 nan 0.000 0.589 75 I N 1.840 122.240 120.570 -0.284 0.000 2.436 75 I HA 0.112 4.296 4.170 0.024 0.000 0.289 75 I C -0.504 175.550 176.117 -0.104 0.000 1.010 75 I CA -1.472 59.698 61.300 -0.217 0.000 1.098 75 I CB 1.879 39.684 38.000 -0.325 0.000 1.266 75 I HN 0.124 nan 8.210 nan 0.000 0.434 76 Q N 5.255 124.979 119.800 -0.127 0.000 2.274 76 Q HA -0.040 4.314 4.340 0.024 0.000 0.280 76 Q C -0.523 175.295 176.000 -0.303 0.000 1.047 76 Q CA 0.568 56.282 55.803 -0.148 0.000 0.907 76 Q CB 0.538 29.213 28.738 -0.106 0.000 1.171 76 Q HN 0.426 nan 8.270 nan 0.000 0.381 77 D N 4.073 124.241 120.400 -0.386 0.000 2.479 77 D HA 0.004 4.658 4.640 0.024 0.000 0.218 77 D C -0.133 175.854 176.300 -0.522 0.000 1.131 77 D CA -0.290 53.263 54.000 -0.745 0.000 0.916 77 D CB -0.006 40.461 40.800 -0.555 0.000 1.022 77 D HN 0.778 nan 8.370 nan 0.000 0.515 78 Y N 3.610 123.446 120.300 -0.774 0.000 2.207 78 Y HA -0.227 4.338 4.550 0.024 0.000 0.287 78 Y C 1.203 176.576 175.900 -0.879 0.000 1.156 78 Y CA 1.741 59.343 58.100 -0.830 0.000 1.182 78 Y CB -0.141 37.667 38.460 -1.087 0.000 0.979 78 Y HN 0.339 nan 8.280 nan 0.000 0.521 79 F N -0.095 119.602 119.950 -0.423 0.000 2.128 79 F HA -0.087 4.453 4.527 0.022 0.000 0.295 79 F C 2.270 177.937 175.800 -0.222 0.000 1.100 79 F CA 1.413 59.125 58.000 -0.481 0.000 1.260 79 F CB -0.630 38.093 39.000 -0.462 0.000 1.009 79 F HN -0.216 nan 8.300 nan 0.000 0.476 80 K N -0.036 120.327 120.400 -0.062 0.000 2.211 80 K HA -0.122 4.212 4.320 0.024 0.000 0.203 80 K C 1.863 178.481 176.600 0.031 0.000 1.050 80 K CA 0.798 57.090 56.287 0.009 0.000 0.945 80 K CB -0.199 32.238 32.500 -0.105 0.000 0.732 80 K HN 0.254 nan 8.250 nan 0.000 0.451 81 Q N 0.010 119.727 119.800 -0.138 0.000 2.435 81 Q HA 0.036 4.391 4.340 0.024 0.000 0.207 81 Q C 1.426 177.291 176.000 -0.225 0.000 0.956 81 Q CA 0.696 56.400 55.803 -0.164 0.000 0.917 81 Q CB 0.435 29.030 28.738 -0.239 0.000 0.997 81 Q HN 0.121 nan 8.270 nan 0.000 0.497 82 S N 0.088 115.605 115.700 -0.305 0.000 2.603 82 S HA 0.111 4.596 4.470 0.024 0.000 0.220 82 S C 0.111 174.434 174.600 -0.463 0.000 0.967 82 S CA 0.127 58.055 58.200 -0.454 0.000 0.920 82 S CB 0.045 62.866 63.200 -0.631 0.000 0.773 82 S HN 0.138 nan 8.310 nan 0.000 0.529 83 F N 1.383 121.327 119.950 -0.010 0.000 2.509 83 F HA 0.390 4.936 4.527 0.032 0.000 0.334 83 F C -1.269 174.546 175.800 0.025 0.000 1.060 83 F CA -2.083 55.954 58.000 0.062 0.000 0.997 83 F CB 0.393 39.478 39.000 0.141 0.000 1.271 83 F HN -0.190 nan 8.300 nan 0.000 0.488 84 P HA -0.124 nan 4.420 nan 0.000 0.230 84 P C 1.151 178.592 177.300 0.235 0.000 1.158 84 P CA 1.042 64.332 63.100 0.316 0.000 0.769 84 P CB 0.311 32.115 31.700 0.174 0.000 0.807 85 K N 0.614 121.037 120.400 0.039 0.000 2.057 85 K HA 0.083 4.417 4.320 0.024 0.000 0.207 85 K C 1.170 177.688 176.600 -0.136 0.000 1.049 85 K CA 1.515 57.780 56.287 -0.036 0.000 0.931 85 K CB -0.775 31.681 32.500 -0.073 0.000 0.714 85 K HN 0.325 nan 8.250 nan 0.000 0.440 86 G N -1.898 106.587 108.800 -0.527 0.000 2.526 86 G HA2 0.011 3.986 3.960 0.024 0.000 0.250 86 G HA3 0.011 3.986 3.960 0.024 0.000 0.250 86 G C -1.108 173.580 174.900 -0.353 0.000 1.289 86 G CA -0.327 44.298 45.100 -0.791 0.000 0.947 86 G HN 0.638 nan 8.290 nan 0.000 0.517 87 Y N -2.271 117.844 120.300 -0.310 0.000 2.779 87 Y HA 0.835 5.398 4.550 0.022 0.000 0.340 87 Y C -0.228 175.698 175.900 0.044 0.000 1.252 87 Y CA -0.443 57.599 58.100 -0.097 0.000 1.072 87 Y CB 0.778 39.215 38.460 -0.039 0.000 1.343 87 Y HN 2.030 nan 8.280 nan 0.000 0.450 88 S N 1.197 116.910 115.700 0.021 0.000 2.599 88 S HA 0.855 5.339 4.470 0.024 0.000 0.287 88 S C -1.515 173.191 174.600 0.177 0.000 1.105 88 S CA -0.581 57.537 58.200 -0.136 0.000 0.899 88 S CB 2.143 65.276 63.200 -0.113 0.000 1.100 88 S HN 1.473 nan 8.310 nan 0.000 0.482 89 W N 0.247 121.556 121.300 0.015 0.000 3.031 89 W HA 0.772 5.444 4.660 0.021 0.000 0.337 89 W C -1.432 175.032 176.519 -0.091 0.000 1.187 89 W CA -0.794 56.557 57.345 0.010 0.000 1.166 89 W CB 0.876 30.375 29.460 0.065 0.000 1.437 89 W HN 0.743 nan 8.180 nan 0.000 0.551 90 E N 1.802 122.177 120.200 0.292 0.000 2.317 90 E HA 0.615 4.979 4.350 0.024 0.000 0.270 90 E C -1.289 175.411 176.600 0.166 0.000 0.885 90 E CA -1.162 55.337 56.400 0.165 0.000 0.760 90 E CB 3.660 33.365 29.700 0.007 0.000 1.227 90 E HN 0.407 nan 8.360 nan 0.000 0.434 91 R N 0.851 121.414 120.500 0.106 0.000 2.668 91 R HA 0.391 4.745 4.340 0.024 0.000 0.272 91 R C -1.597 174.589 176.300 -0.189 0.000 1.019 91 R CA -0.484 55.554 56.100 -0.103 0.000 0.894 91 R CB 1.830 32.008 30.300 -0.203 0.000 1.228 91 R HN 0.665 nan 8.270 nan 0.000 0.460 92 S N 3.610 119.164 115.700 -0.244 0.000 2.473 92 S HA 0.572 5.057 4.470 0.024 0.000 0.307 92 S C -0.988 173.414 174.600 -0.331 0.000 1.094 92 S CA -0.843 57.218 58.200 -0.232 0.000 1.070 92 S CB 1.471 64.581 63.200 -0.149 0.000 1.019 92 S HN 0.353 nan 8.310 nan 0.000 0.480 93 L N 3.088 124.108 121.223 -0.338 0.000 2.324 93 L HA 0.427 4.781 4.340 0.024 0.000 0.274 93 L C -0.013 176.677 176.870 -0.300 0.000 1.012 93 L CA -0.094 54.502 54.840 -0.408 0.000 0.859 93 L CB 1.466 43.281 42.059 -0.407 0.000 1.224 93 L HN 0.779 nan 8.230 nan 0.000 0.429 94 T N 3.563 117.964 114.554 -0.255 0.000 2.832 94 T HA 0.475 4.840 4.350 0.024 0.000 0.313 94 T C -0.050 174.529 174.700 -0.202 0.000 1.035 94 T CA -0.203 61.806 62.100 -0.151 0.000 0.950 94 T CB -0.243 68.577 68.868 -0.080 0.000 0.984 94 T HN 0.009 nan 8.240 nan 0.000 0.486 95 F N 2.185 122.135 119.950 0.001 0.000 2.389 95 F HA 0.210 4.751 4.527 0.023 0.000 0.337 95 F C 1.965 177.738 175.800 -0.045 0.000 1.112 95 F CA -0.979 56.986 58.000 -0.058 0.000 1.192 95 F CB 0.800 39.828 39.000 0.047 0.000 1.185 95 F HN 0.626 nan 8.300 nan 0.000 0.552 96 E N 0.058 120.301 120.200 0.071 0.000 2.267 96 E HA -0.230 4.134 4.350 0.024 0.000 0.197 96 E C 0.523 177.236 176.600 0.187 0.000 0.998 96 E CA 1.520 57.984 56.400 0.107 0.000 0.830 96 E CB -0.410 29.342 29.700 0.088 0.000 0.751 96 E HN 0.687 nan 8.360 nan 0.000 0.491 97 D N -0.549 120.037 120.400 0.311 0.000 2.358 97 D HA 0.135 4.789 4.640 0.024 0.000 0.224 97 D C 1.245 177.654 176.300 0.182 0.000 1.123 97 D CA 0.307 54.467 54.000 0.266 0.000 0.833 97 D CB 0.509 41.511 40.800 0.338 0.000 0.946 97 D HN 0.339 nan 8.370 nan 0.000 0.505 98 G N -0.648 108.238 108.800 0.145 0.000 2.234 98 G HA2 -0.177 3.797 3.960 0.024 0.000 0.235 98 G HA3 -0.177 3.797 3.960 0.024 0.000 0.235 98 G C 0.719 175.606 174.900 -0.020 0.000 0.997 98 G CA -0.134 45.003 45.100 0.061 0.000 0.623 98 G HN 0.777 nan 8.290 nan 0.000 0.514 99 G N 0.146 108.920 108.800 -0.043 0.000 2.380 99 G HA2 0.504 4.478 3.960 0.024 0.000 0.242 99 G HA3 0.504 4.478 3.960 0.024 0.000 0.242 99 G C -0.181 174.547 174.900 -0.286 0.000 1.298 99 G CA 0.193 44.943 45.100 -0.583 0.000 0.878 99 G HN 0.797 nan 8.290 nan 0.000 0.542 100 I N 0.889 121.218 120.570 -0.402 0.000 2.569 100 I HA 0.279 4.463 4.170 0.024 0.000 0.290 100 I C -0.513 175.535 176.117 -0.116 0.000 1.088 100 I CA -0.650 60.575 61.300 -0.124 0.000 1.047 100 I CB 2.325 40.264 38.000 -0.101 0.000 1.237 100 I HN 0.364 nan 8.210 nan 0.000 0.421 101 C N 5.931 125.217 119.300 -0.024 0.000 2.614 101 C HA 0.719 5.193 4.460 0.024 0.000 0.320 101 C C -0.429 174.408 174.990 -0.256 0.000 1.200 101 C CA -0.501 58.439 59.018 -0.130 0.000 1.700 101 C CB 1.701 29.373 27.740 -0.113 0.000 2.275 101 C HN 0.470 nan 8.230 nan 0.000 0.492 102 I N 2.162 122.545 120.570 -0.313 0.000 2.498 102 I HA 0.738 4.922 4.170 0.024 0.000 0.290 102 I C 0.129 176.056 176.117 -0.316 0.000 1.032 102 I CA -0.024 61.133 61.300 -0.237 0.000 1.073 102 I CB 1.640 39.573 38.000 -0.111 0.000 1.251 102 I HN 0.871 nan 8.210 nan 0.000 0.426 103 A N 6.542 129.235 122.820 -0.212 0.000 2.498 103 A HA 1.024 5.358 4.320 0.024 0.000 0.298 103 A C -0.970 176.576 177.584 -0.063 0.000 1.075 103 A CA -0.716 51.250 52.037 -0.118 0.000 0.714 103 A CB 1.982 20.980 19.000 -0.004 0.000 1.299 103 A HN 0.715 nan 8.150 nan 0.000 0.407 104 R N 0.749 121.083 120.500 -0.278 0.000 2.680 104 R HA 0.716 5.070 4.340 0.024 0.000 0.269 104 R C -1.959 173.825 176.300 -0.860 0.000 1.026 104 R CA -0.808 54.947 56.100 -0.575 0.000 0.889 104 R CB 1.565 31.696 30.300 -0.282 0.000 1.241 104 R HN 0.565 nan 8.270 nan 0.000 0.463 105 N N 0.966 118.909 118.700 -1.263 0.000 2.397 105 N HA 0.236 4.990 4.740 0.024 0.000 0.291 105 N C -1.845 173.260 175.510 -0.675 0.000 1.065 105 N CA -0.539 51.932 53.050 -0.965 0.000 0.884 105 N CB 2.149 39.896 38.487 -1.234 0.000 1.551 105 N HN 0.640 nan 8.380 nan 0.000 0.487 106 D N 3.614 123.798 120.400 -0.360 0.000 2.359 106 D HA 0.358 5.012 4.640 0.024 0.000 0.230 106 D C 0.025 176.230 176.300 -0.159 0.000 1.118 106 D CA -0.025 53.833 54.000 -0.237 0.000 0.844 106 D CB 1.334 42.053 40.800 -0.134 0.000 1.059 106 D HN 0.477 nan 8.370 nan 0.000 0.493 107 I N 2.087 122.541 120.570 -0.195 0.000 2.354 107 I HA 0.226 4.410 4.170 0.024 0.000 0.292 107 I C 0.850 177.071 176.117 0.173 0.000 0.989 107 I CA -0.418 60.876 61.300 -0.009 0.000 1.188 107 I CB 1.671 39.608 38.000 -0.105 0.000 1.342 107 I HN 0.231 nan 8.210 nan 0.000 0.457 108 T N 3.086 117.844 114.554 0.340 0.000 2.858 108 T HA 0.749 5.113 4.350 0.024 0.000 0.285 108 T C -0.552 174.512 174.700 0.606 0.000 1.052 108 T CA -0.947 61.392 62.100 0.398 0.000 1.009 108 T CB 2.490 71.486 68.868 0.213 0.000 1.241 108 T HN 0.585 nan 8.240 nan 0.000 0.542 109 M N 0.508 120.400 119.600 0.487 0.000 2.371 109 M HA 0.510 5.005 4.480 0.024 0.000 0.287 109 M C -2.192 174.246 176.300 0.230 0.000 1.149 109 M CA -0.334 55.191 55.300 0.374 0.000 0.929 109 M CB 2.251 35.028 32.600 0.295 0.000 1.683 109 M HN 0.871 nan 8.290 nan 0.000 0.470 110 E N 3.020 123.357 120.200 0.228 0.000 2.274 110 E HA 0.544 4.908 4.350 0.024 0.000 0.269 110 E C 0.001 176.675 176.600 0.122 0.000 0.891 110 E CA 0.070 56.553 56.400 0.137 0.000 0.784 110 E CB 2.107 31.841 29.700 0.057 0.000 1.225 110 E HN 1.057 nan 8.360 nan 0.000 0.412 111 G N 3.933 112.763 108.800 0.049 0.000 2.556 111 G HA2 -0.298 3.676 3.960 0.024 0.000 0.283 111 G HA3 -0.298 3.676 3.960 0.024 0.000 0.283 111 G C -0.052 174.822 174.900 -0.044 0.000 1.177 111 G CA 0.269 45.380 45.100 0.018 0.000 0.978 111 G HN 0.605 nan 8.290 nan 0.000 0.554 112 D N 1.621 121.985 120.400 -0.059 0.000 2.615 112 D HA 0.442 5.097 4.640 0.024 0.000 0.236 112 D C 0.223 176.401 176.300 -0.203 0.000 1.233 112 D CA 0.616 54.534 54.000 -0.138 0.000 0.829 112 D CB 0.420 41.178 40.800 -0.070 0.000 1.024 112 D HN 0.421 nan 8.370 nan 0.000 0.490 113 T N 0.245 114.679 114.554 -0.201 0.000 2.881 113 T HA 0.389 4.753 4.350 0.024 0.000 0.290 113 T C -0.354 174.186 174.700 -0.268 0.000 1.000 113 T CA -0.558 61.396 62.100 -0.243 0.000 0.978 113 T CB 1.138 69.876 68.868 -0.215 0.000 0.997 113 T HN -0.189 nan 8.240 nan 0.000 0.443 114 F N 2.426 122.314 119.950 -0.103 0.000 2.404 114 F HA 0.483 5.023 4.527 0.022 0.000 0.345 114 F C -0.154 175.574 175.800 -0.120 0.000 1.110 114 F CA -0.943 57.055 58.000 -0.003 0.000 1.130 114 F CB 0.591 39.620 39.000 0.048 0.000 1.129 114 F HN 0.490 nan 8.300 nan 0.000 0.500 115 Y N 2.470 122.945 120.300 0.292 0.000 2.331 115 Y HA 0.343 4.908 4.550 0.025 0.000 0.338 115 Y C 0.151 176.144 175.900 0.156 0.000 0.992 115 Y CA -0.838 57.372 58.100 0.184 0.000 1.121 115 Y CB 0.990 39.527 38.460 0.127 0.000 1.184 115 Y HN 0.456 nan 8.280 nan 0.000 0.469 116 N N 3.943 122.770 118.700 0.212 0.000 2.479 116 N HA 0.152 4.906 4.740 0.024 0.000 0.261 116 N C -1.029 174.527 175.510 0.077 0.000 0.979 116 N CA -0.717 52.406 53.050 0.121 0.000 0.930 116 N CB 1.960 40.515 38.487 0.114 0.000 1.172 116 N HN 0.526 nan 8.380 nan 0.000 0.499 117 K N 3.126 123.538 120.400 0.019 0.000 2.266 117 K HA 0.303 4.638 4.320 0.024 0.000 0.274 117 K C -1.051 175.506 176.600 -0.073 0.000 1.090 117 K CA -0.374 55.910 56.287 -0.005 0.000 0.925 117 K CB 0.523 33.016 32.500 -0.013 0.000 1.225 117 K HN 0.199 nan 8.250 nan 0.000 0.458 118 V N 4.574 124.465 119.914 -0.040 0.000 2.581 118 V HA 0.537 4.671 4.120 0.024 0.000 0.303 118 V C -0.158 175.918 176.094 -0.030 0.000 1.041 118 V CA -0.986 61.273 62.300 -0.068 0.000 0.907 118 V CB 1.678 33.507 31.823 0.010 0.000 0.994 118 V HN 0.690 nan 8.190 nan 0.000 0.442 119 R N 2.718 123.189 120.500 -0.048 0.000 2.621 119 R HA 0.595 4.950 4.340 0.024 0.000 0.292 119 R C -1.705 174.600 176.300 0.008 0.000 0.969 119 R CA -0.576 55.505 56.100 -0.032 0.000 0.887 119 R CB 2.298 32.611 30.300 0.022 0.000 1.180 119 R HN 0.650 nan 8.270 nan 0.000 0.450 120 F N 3.181 122.945 119.950 -0.310 0.000 2.617 120 F HA 0.409 4.949 4.527 0.023 0.000 0.325 120 F C -1.024 174.525 175.800 -0.419 0.000 1.179 120 F CA -0.464 57.433 58.000 -0.171 0.000 0.965 120 F CB 1.078 40.122 39.000 0.073 0.000 1.232 120 F HN 0.425 nan 8.300 nan 0.000 0.461 121 H N 3.329 122.416 119.070 0.028 0.000 2.637 121 H HA 0.756 5.327 4.556 0.024 0.000 0.363 121 H C -0.362 174.982 175.328 0.026 0.000 1.131 121 H CA -1.011 55.096 56.048 0.098 0.000 1.183 121 H CB 2.143 31.909 29.762 0.008 0.000 1.637 121 H HN 0.845 nan 8.280 nan 0.000 0.531 122 G N 0.729 109.687 108.800 0.263 0.000 2.667 122 G HA2 0.554 4.528 3.960 0.024 0.000 0.298 122 G HA3 0.554 4.528 3.960 0.024 0.000 0.298 122 G C -0.821 174.154 174.900 0.125 0.000 1.377 122 G CA -0.546 44.669 45.100 0.191 0.000 0.964 122 G HN 0.543 nan 8.290 nan 0.000 0.493 123 V N -1.225 118.658 119.914 -0.052 0.000 3.181 123 V HA 0.741 4.875 4.120 0.024 0.000 0.308 123 V C 0.282 176.265 176.094 -0.185 0.000 1.214 123 V CA -1.044 61.228 62.300 -0.046 0.000 1.053 123 V CB 1.754 33.563 31.823 -0.023 0.000 1.069 123 V HN 0.836 nan 8.190 nan 0.000 0.441 124 N N -0.978 117.683 118.700 -0.065 0.000 2.708 124 N HA -0.195 4.559 4.740 0.024 0.000 0.251 124 N C -0.659 174.818 175.510 -0.055 0.000 1.123 124 N CA 1.243 54.258 53.050 -0.059 0.000 0.739 124 N CB -1.669 36.773 38.487 -0.076 0.000 1.113 124 N HN 0.728 nan 8.380 nan 0.000 0.561 125 F N 1.201 121.164 119.950 0.021 0.000 2.504 125 F HA 0.247 4.788 4.527 0.023 0.000 0.369 125 F C -1.305 174.494 175.800 -0.003 0.000 1.082 125 F CA -1.792 56.205 58.000 -0.005 0.000 1.216 125 F CB 0.210 39.174 39.000 -0.060 0.000 1.108 125 F HN -0.143 nan 8.300 nan 0.000 0.554 126 P HA 0.033 nan 4.420 nan 0.000 0.266 126 P C 0.097 177.440 177.300 0.072 0.000 1.195 126 P CA 0.210 63.373 63.100 0.105 0.000 0.768 126 P CB 0.860 32.609 31.700 0.082 0.000 0.838 127 A N 3.820 126.669 122.820 0.049 0.000 1.940 127 A HA -0.200 4.134 4.320 0.024 0.000 0.219 127 A C 1.362 178.942 177.584 -0.008 0.000 1.176 127 A CA 1.665 53.717 52.037 0.025 0.000 0.631 127 A CB -0.739 18.275 19.000 0.023 0.000 0.814 127 A HN 0.558 nan 8.150 nan 0.000 0.446 128 N N -0.054 118.640 118.700 -0.011 0.000 2.251 128 N HA 0.155 4.909 4.740 0.024 0.000 0.217 128 N C 0.606 176.077 175.510 -0.064 0.000 1.124 128 N CA 0.629 53.657 53.050 -0.036 0.000 0.843 128 N CB 0.357 38.829 38.487 -0.024 0.000 1.024 128 N HN 0.399 nan 8.380 nan 0.000 0.501 129 G N 1.633 110.391 108.800 -0.070 0.000 2.599 129 G HA2 0.177 4.151 3.960 0.024 0.000 0.264 129 G HA3 0.177 4.151 3.960 0.024 0.000 0.264 129 G C -1.155 173.595 174.900 -0.251 0.000 1.200 129 G CA -0.887 44.132 45.100 -0.136 0.000 0.896 129 G HN -0.060 nan 8.290 nan 0.000 0.536 130 P HA -0.093 nan 4.420 nan 0.000 0.221 130 P C 1.717 178.763 177.300 -0.424 0.000 1.145 130 P CA 0.579 63.410 63.100 -0.449 0.000 0.795 130 P CB 0.238 31.551 31.700 -0.646 0.000 0.775 131 V N -0.059 119.567 119.914 -0.481 0.000 2.273 131 V HA -0.143 3.991 4.120 0.024 0.000 0.242 131 V C 2.649 178.516 176.094 -0.378 0.000 1.035 131 V CA 1.576 63.565 62.300 -0.519 0.000 1.013 131 V CB -0.990 30.245 31.823 -0.979 0.000 0.652 131 V HN 0.004 nan 8.190 nan 0.000 0.452 132 M N -0.448 118.965 119.600 -0.312 0.000 2.374 132 M HA -0.044 4.450 4.480 0.024 0.000 0.264 132 M C 1.835 178.047 176.300 -0.147 0.000 1.067 132 M CA 1.243 56.440 55.300 -0.172 0.000 1.103 132 M CB -0.945 31.600 32.600 -0.092 0.000 1.402 132 M HN 0.329 nan 8.290 nan 0.000 0.444 133 Q N 0.568 120.266 119.800 -0.170 0.000 2.360 133 Q HA 0.105 4.459 4.340 0.024 0.000 0.202 133 Q C -0.160 175.742 176.000 -0.164 0.000 0.915 133 Q CA 0.038 55.754 55.803 -0.145 0.000 0.943 133 Q CB 0.118 28.776 28.738 -0.133 0.000 1.064 133 Q HN 0.449 nan 8.270 nan 0.000 0.511 134 K N 0.934 121.211 120.400 -0.205 0.000 3.689 134 K HA -0.197 4.137 4.320 0.024 0.000 0.276 134 K C 0.149 176.635 176.600 -0.190 0.000 0.932 134 K CA 0.457 56.609 56.287 -0.225 0.000 0.758 134 K CB -0.755 31.611 32.500 -0.224 0.000 1.500 134 K HN 0.156 nan 8.250 nan 0.000 0.448 135 K N -0.063 120.215 120.400 -0.203 0.000 2.387 135 K HA 0.012 4.346 4.320 0.024 0.000 0.203 135 K C 0.677 177.176 176.600 -0.169 0.000 1.030 135 K CA 0.323 56.509 56.287 -0.169 0.000 1.099 135 K CB 0.812 33.208 32.500 -0.173 0.000 0.863 135 K HN 0.519 nan 8.250 nan 0.000 0.529 136 T N -1.852 112.586 114.554 -0.194 0.000 2.904 136 T HA 0.341 4.705 4.350 0.024 0.000 0.290 136 T C 1.157 175.779 174.700 -0.130 0.000 1.018 136 T CA -0.600 61.392 62.100 -0.181 0.000 1.075 136 T CB 1.226 69.955 68.868 -0.231 0.000 0.986 136 T HN -0.036 nan 8.240 nan 0.000 0.523 137 L N 0.646 121.807 121.223 -0.104 0.000 2.526 137 L HA 0.419 4.773 4.340 0.024 0.000 0.210 137 L C 0.837 177.702 176.870 -0.008 0.000 1.048 137 L CA 0.001 54.817 54.840 -0.040 0.000 0.852 137 L CB -0.014 42.025 42.059 -0.033 0.000 1.128 137 L HN 0.912 nan 8.230 nan 0.000 0.482 138 K N -1.975 118.400 120.400 -0.041 0.000 2.931 138 K HA 0.147 4.482 4.320 0.024 0.000 0.292 138 K C -2.183 174.418 176.600 0.001 0.000 1.077 138 K CA -0.869 55.431 56.287 0.022 0.000 0.829 138 K CB 0.198 32.768 32.500 0.116 0.000 1.488 138 K HN -0.203 nan 8.250 nan 0.000 0.358 139 W N 1.627 123.004 121.300 0.128 0.000 2.376 139 W HA 0.314 4.989 4.660 0.024 0.000 0.322 139 W C 0.355 176.933 176.519 0.099 0.000 1.160 139 W CA -0.219 57.192 57.345 0.110 0.000 1.218 139 W CB 1.080 30.585 29.460 0.076 0.000 1.205 139 W HN 0.330 nan 8.180 nan 0.000 0.559 140 E N 2.493 122.910 120.200 0.362 0.000 2.345 140 E HA 0.230 4.594 4.350 0.024 0.000 0.259 140 E C -1.964 174.742 176.600 0.178 0.000 1.117 140 E CA -1.632 54.907 56.400 0.232 0.000 0.913 140 E CB -0.119 29.685 29.700 0.174 0.000 1.057 140 E HN 0.028 nan 8.360 nan 0.000 0.432 141 P HA 0.025 nan 4.420 nan 0.000 0.271 141 P C -0.617 176.715 177.300 0.054 0.000 1.233 141 P CA 0.118 63.274 63.100 0.094 0.000 0.789 141 P CB 0.619 32.367 31.700 0.079 0.000 0.951 142 S N -1.167 114.560 115.700 0.045 0.000 2.671 142 S HA 0.695 5.180 4.470 0.024 0.000 0.277 142 S C -1.199 173.441 174.600 0.066 0.000 1.165 142 S CA -0.644 57.565 58.200 0.015 0.000 0.822 142 S CB 1.258 64.405 63.200 -0.087 0.000 1.150 142 S HN 0.229 nan 8.310 nan 0.000 0.479 143 T N 1.372 115.962 114.554 0.060 0.000 2.906 143 T HA 0.439 4.804 4.350 0.024 0.000 0.302 143 T C -0.901 173.866 174.700 0.112 0.000 1.002 143 T CA -0.411 61.757 62.100 0.113 0.000 0.988 143 T CB 1.092 70.031 68.868 0.119 0.000 0.972 143 T HN 0.709 nan 8.240 nan 0.000 0.447 144 E N 2.624 122.904 120.200 0.133 0.000 2.313 144 E HA 0.311 4.675 4.350 0.024 0.000 0.276 144 E C -0.718 175.881 176.600 -0.003 0.000 1.031 144 E CA -0.745 55.697 56.400 0.070 0.000 0.857 144 E CB 0.531 30.306 29.700 0.125 0.000 1.040 144 E HN 0.121 nan 8.360 nan 0.000 0.408 145 K N 4.264 124.638 120.400 -0.044 0.000 2.281 145 K HA 0.288 4.622 4.320 0.024 0.000 0.272 145 K C -0.555 175.837 176.600 -0.347 0.000 1.048 145 K CA -0.263 55.877 56.287 -0.246 0.000 0.898 145 K CB 1.001 33.464 32.500 -0.061 0.000 1.128 145 K HN 0.488 nan 8.250 nan 0.000 0.460 146 M N 4.509 123.676 119.600 -0.721 0.000 2.188 146 M HA 0.354 4.848 4.480 0.024 0.000 0.357 146 M C -0.573 175.356 176.300 -0.617 0.000 1.204 146 M CA -0.636 54.268 55.300 -0.660 0.000 1.095 146 M CB 0.351 32.324 32.600 -1.044 0.000 1.604 146 M HN 0.660 nan 8.290 nan 0.000 0.464 147 Y N -0.217 119.827 120.300 -0.426 0.000 2.713 147 Y HA 0.720 5.284 4.550 0.024 0.000 0.335 147 Y C -1.668 174.162 175.900 -0.116 0.000 1.222 147 Y CA -1.456 56.502 58.100 -0.237 0.000 1.061 147 Y CB 0.660 39.066 38.460 -0.090 0.000 1.314 147 Y HN 0.235 nan 8.280 nan 0.000 0.453 148 V N 2.819 122.729 119.914 -0.007 0.000 2.427 148 V HA 0.583 4.717 4.120 0.024 0.000 0.286 148 V C -0.402 175.704 176.094 0.020 0.000 1.034 148 V CA -0.672 61.571 62.300 -0.095 0.000 0.893 148 V CB 1.358 33.152 31.823 -0.049 0.000 0.982 148 V HN 0.772 nan 8.190 nan 0.000 0.452 149 R N 3.590 124.043 120.500 -0.078 0.000 2.435 149 R HA 0.343 4.697 4.340 0.024 0.000 0.308 149 R C -0.414 175.878 176.300 -0.014 0.000 0.975 149 R CA -0.381 55.728 56.100 0.016 0.000 0.867 149 R CB 0.636 30.944 30.300 0.012 0.000 1.171 149 R HN 0.790 nan 8.270 nan 0.000 0.470 150 D N 3.429 123.835 120.400 0.010 0.000 2.723 150 D HA -0.171 4.483 4.640 0.024 0.000 0.236 150 D C 0.664 176.955 176.300 -0.015 0.000 1.138 150 D CA 2.125 56.125 54.000 -0.001 0.000 0.676 150 D CB -0.980 39.819 40.800 -0.002 0.000 1.069 150 D HN 1.080 nan 8.370 nan 0.000 0.430 151 G N -1.944 106.843 108.800 -0.021 0.000 2.168 151 G HA2 -0.249 3.725 3.960 0.024 0.000 0.263 151 G HA3 -0.249 3.725 3.960 0.024 0.000 0.263 151 G C 0.300 175.167 174.900 -0.055 0.000 0.977 151 G CA 0.401 45.483 45.100 -0.030 0.000 0.659 151 G HN 0.942 nan 8.290 nan 0.000 0.533 152 V N 1.077 120.943 119.914 -0.080 0.000 2.487 152 V HA 0.620 4.754 4.120 0.024 0.000 0.298 152 V C 0.419 176.399 176.094 -0.189 0.000 1.028 152 V CA -1.028 61.208 62.300 -0.107 0.000 0.860 152 V CB 1.736 33.518 31.823 -0.069 0.000 0.991 152 V HN 0.438 nan 8.190 nan 0.000 0.427 153 L N 5.415 126.477 121.223 -0.269 0.000 2.513 153 L HA 0.403 4.758 4.340 0.024 0.000 0.272 153 L C 0.270 177.048 176.870 -0.154 0.000 1.187 153 L CA 1.442 56.091 54.840 -0.319 0.000 0.895 153 L CB 0.465 42.167 42.059 -0.596 0.000 1.147 153 L HN 0.838 nan 8.230 nan 0.000 0.483 154 T N 3.901 118.259 114.554 -0.327 0.000 2.876 154 T HA 0.752 5.117 4.350 0.024 0.000 0.289 154 T C -0.162 174.340 174.700 -0.329 0.000 1.014 154 T CA -0.307 61.565 62.100 -0.380 0.000 0.986 154 T CB 1.691 70.136 68.868 -0.704 0.000 1.021 154 T HN 0.842 nan 8.240 nan 0.000 0.458 155 G N 1.572 110.320 108.800 -0.088 0.000 2.644 155 G HA2 0.583 4.557 3.960 0.024 0.000 0.300 155 G HA3 0.583 4.557 3.960 0.024 0.000 0.300 155 G C -1.463 173.450 174.900 0.020 0.000 1.395 155 G CA -0.589 44.523 45.100 0.020 0.000 0.964 155 G HN 0.531 nan 8.290 nan 0.000 0.511 156 D N 1.475 121.927 120.400 0.086 0.000 2.192 156 D HA 0.604 5.259 4.640 0.024 0.000 0.246 156 D C 0.022 176.354 176.300 0.053 0.000 1.042 156 D CA 0.058 54.118 54.000 0.099 0.000 0.847 156 D CB 2.347 43.253 40.800 0.177 0.000 1.186 156 D HN 0.304 nan 8.370 nan 0.000 0.461 157 I N 0.267 120.848 120.570 0.019 0.000 2.686 157 I HA 0.226 4.410 4.170 0.024 0.000 0.295 157 I C -0.113 175.939 176.117 -0.108 0.000 1.114 157 I CA -0.801 60.458 61.300 -0.068 0.000 1.038 157 I CB 2.444 40.318 38.000 -0.210 0.000 1.238 157 I HN -0.009 nan 8.210 nan 0.000 0.420 158 T N 6.317 120.813 114.554 -0.096 0.000 2.891 158 T HA 0.428 4.793 4.350 0.024 0.000 0.315 158 T C 0.056 174.670 174.700 -0.143 0.000 1.054 158 T CA -0.385 61.663 62.100 -0.087 0.000 0.958 158 T CB -0.083 68.761 68.868 -0.039 0.000 1.008 158 T HN 0.243 nan 8.240 nan 0.000 0.521 159 M N 2.554 122.024 119.600 -0.216 0.000 2.528 159 M HA 0.776 5.270 4.480 0.024 0.000 0.318 159 M C -0.020 176.322 176.300 0.070 0.000 1.195 159 M CA -0.886 54.290 55.300 -0.207 0.000 1.000 159 M CB 1.552 33.748 32.600 -0.673 0.000 1.615 159 M HN 0.545 nan 8.290 nan 0.000 0.469 160 A N 2.688 125.662 122.820 0.255 0.000 2.488 160 A HA 0.756 5.090 4.320 0.024 0.000 0.298 160 A C -1.492 176.296 177.584 0.340 0.000 1.044 160 A CA -0.669 51.527 52.037 0.266 0.000 0.693 160 A CB 1.346 20.422 19.000 0.126 0.000 1.272 160 A HN 0.797 nan 8.150 nan 0.000 0.402 161 L N 2.383 123.707 121.223 0.168 0.000 2.282 161 L HA 0.458 4.812 4.340 0.024 0.000 0.288 161 L C -0.238 176.687 176.870 0.092 0.000 1.033 161 L CA -0.850 53.957 54.840 -0.055 0.000 0.807 161 L CB 1.528 43.436 42.059 -0.251 0.000 1.209 161 L HN 0.761 nan 8.230 nan 0.000 0.423 162 L N 4.893 126.123 121.223 0.012 0.000 2.380 162 L HA 0.414 4.768 4.340 0.024 0.000 0.273 162 L C -0.667 176.091 176.870 -0.187 0.000 1.138 162 L CA 0.484 55.185 54.840 -0.231 0.000 0.832 162 L CB 0.559 42.541 42.059 -0.129 0.000 1.124 162 L HN 0.405 nan 8.230 nan 0.000 0.454 163 L N 3.498 124.583 121.223 -0.229 0.000 2.313 163 L HA 0.500 4.854 4.340 0.024 0.000 0.268 163 L C 0.042 176.833 176.870 -0.130 0.000 1.010 163 L CA -0.987 53.762 54.840 -0.151 0.000 0.814 163 L CB 1.538 43.522 42.059 -0.126 0.000 1.304 163 L HN 0.579 nan 8.230 nan 0.000 0.441 164 E N 0.749 120.889 120.200 -0.100 0.000 2.366 164 E HA 0.283 4.647 4.350 0.024 0.000 0.266 164 E C 0.605 177.164 176.600 -0.069 0.000 1.015 164 E CA 0.774 57.130 56.400 -0.073 0.000 0.906 164 E CB 0.542 30.206 29.700 -0.061 0.000 0.979 164 E HN 0.866 nan 8.360 nan 0.000 0.443 165 G N 3.491 112.257 108.800 -0.057 0.000 2.205 165 G HA2 -0.264 3.710 3.960 0.024 0.000 0.180 165 G HA3 -0.264 3.710 3.960 0.024 0.000 0.180 165 G C 0.371 175.245 174.900 -0.044 0.000 1.004 165 G CA -0.167 44.906 45.100 -0.044 0.000 0.670 165 G HN 0.621 nan 8.290 nan 0.000 0.496 166 N N -1.547 117.113 118.700 -0.067 0.000 2.901 166 N HA -0.056 4.699 4.740 0.024 0.000 0.248 166 N C 0.437 175.897 175.510 -0.083 0.000 1.044 166 N CA 1.857 54.867 53.050 -0.067 0.000 0.847 166 N CB -1.450 37.028 38.487 -0.015 0.000 1.127 166 N HN 1.858 nan 8.380 nan 0.000 0.562 167 A N -0.761 121.990 122.820 -0.115 0.000 2.299 167 A HA 0.802 5.136 4.320 0.024 0.000 0.332 167 A C -0.310 177.155 177.584 -0.197 0.000 1.131 167 A CA -0.280 51.720 52.037 -0.061 0.000 0.844 167 A CB 0.842 19.839 19.000 -0.005 0.000 1.251 167 A HN 0.325 nan 8.150 nan 0.000 0.486 168 H N -1.573 117.541 119.070 0.073 0.000 2.670 168 H HA 0.565 5.135 4.556 0.023 0.000 0.361 168 H C -1.747 173.691 175.328 0.185 0.000 1.169 168 H CA 0.009 56.121 56.048 0.106 0.000 1.198 168 H CB 1.680 31.495 29.762 0.089 0.000 1.700 168 H HN 0.608 nan 8.280 nan 0.000 0.542 169 Y N 1.859 122.260 120.300 0.168 0.000 2.332 169 Y HA 0.372 4.936 4.550 0.023 0.000 0.326 169 Y C -0.885 175.140 175.900 0.209 0.000 0.978 169 Y CA -1.033 57.157 58.100 0.150 0.000 1.205 169 Y CB 0.566 39.079 38.460 0.087 0.000 1.131 169 Y HN 0.498 nan 8.280 nan 0.000 0.462 170 R N 3.991 124.499 120.500 0.013 0.000 2.490 170 R HA 0.486 4.840 4.340 0.024 0.000 0.278 170 R C -1.044 175.161 176.300 -0.159 0.000 1.069 170 R CA -0.244 55.834 56.100 -0.036 0.000 1.080 170 R CB 1.162 31.467 30.300 0.009 0.000 1.030 170 R HN 0.782 nan 8.270 nan 0.000 0.491 171 C N 2.316 121.567 119.300 -0.083 0.000 2.701 171 C HA 0.314 4.788 4.460 0.024 0.000 0.336 171 C C -1.433 173.499 174.990 -0.097 0.000 1.123 171 C CA -0.749 58.153 59.018 -0.194 0.000 1.326 171 C CB 1.334 28.915 27.740 -0.265 0.000 1.833 171 C HN 0.695 nan 8.230 nan 0.000 0.473 172 D N 4.275 124.632 120.400 -0.073 0.000 2.274 172 D HA 0.476 5.130 4.640 0.024 0.000 0.239 172 D C -0.643 175.738 176.300 0.135 0.000 1.104 172 D CA 0.159 54.160 54.000 0.002 0.000 0.840 172 D CB 0.759 41.548 40.800 -0.017 0.000 1.100 172 D HN 0.344 nan 8.370 nan 0.000 0.477 173 F N 1.639 121.475 119.950 -0.190 0.000 2.421 173 F HA 0.442 4.983 4.527 0.023 0.000 0.337 173 F C 0.765 176.472 175.800 -0.155 0.000 1.105 173 F CA -0.931 56.943 58.000 -0.210 0.000 1.049 173 F CB 1.268 40.109 39.000 -0.265 0.000 1.139 173 F HN 0.099 nan 8.300 nan 0.000 0.479 174 R N 1.675 122.154 120.500 -0.036 0.000 2.502 174 R HA 0.584 4.938 4.340 0.024 0.000 0.298 174 R C -1.638 174.557 176.300 -0.174 0.000 1.018 174 R CA -0.258 55.801 56.100 -0.069 0.000 0.899 174 R CB 1.338 31.605 30.300 -0.055 0.000 1.181 174 R HN 0.700 nan 8.270 nan 0.000 0.444 175 T N 2.929 117.344 114.554 -0.231 0.000 2.829 175 T HA 0.388 4.752 4.350 0.024 0.000 0.280 175 T C -0.642 173.757 174.700 -0.503 0.000 0.999 175 T CA -0.633 61.209 62.100 -0.431 0.000 0.983 175 T CB 1.702 70.156 68.868 -0.689 0.000 0.968 175 T HN 0.647 nan 8.240 nan 0.000 0.446 176 T N 0.776 115.082 114.554 -0.414 0.000 2.797 176 T HA 0.670 5.034 4.350 0.024 0.000 0.279 176 T C -1.177 173.387 174.700 -0.227 0.000 0.991 176 T CA -0.770 61.169 62.100 -0.268 0.000 0.979 176 T CB 0.527 69.325 68.868 -0.116 0.000 0.943 176 T HN 0.442 nan 8.240 nan 0.000 0.444 177 Y N 1.237 121.616 120.300 0.132 0.000 2.341 177 Y HA 0.587 5.152 4.550 0.025 0.000 0.338 177 Y C 0.452 176.499 175.900 0.246 0.000 0.965 177 Y CA -1.068 57.220 58.100 0.314 0.000 1.108 177 Y CB 1.990 40.660 38.460 0.350 0.000 1.180 177 Y HN 0.522 nan 8.280 nan 0.000 0.458 178 K N 2.345 123.047 120.400 0.504 0.000 2.545 178 K HA 0.714 5.048 4.320 0.024 0.000 0.252 178 K C -0.809 175.988 176.600 0.327 0.000 0.948 178 K CA -0.861 55.637 56.287 0.352 0.000 0.827 178 K CB 2.169 34.782 32.500 0.188 0.000 1.128 178 K HN 0.753 nan 8.250 nan 0.000 0.429 179 A N 2.626 125.580 122.820 0.223 0.000 2.462 179 A HA 0.072 4.406 4.320 0.024 0.000 0.243 179 A C 0.749 178.333 177.584 0.000 0.000 1.076 179 A CA 0.097 52.113 52.037 -0.034 0.000 0.773 179 A CB 0.305 19.119 19.000 -0.310 0.000 1.010 179 A HN 0.842 nan 8.150 nan 0.000 0.493 180 K N 0.453 120.829 120.400 -0.042 0.000 2.103 180 K HA -0.052 4.283 4.320 0.024 0.000 0.204 180 K C 0.837 177.408 176.600 -0.048 0.000 1.052 180 K CA 1.266 57.530 56.287 -0.037 0.000 0.945 180 K CB 0.143 32.610 32.500 -0.056 0.000 0.722 180 K HN 0.854 nan 8.250 nan 0.000 0.443 181 E N 0.994 121.146 120.200 -0.080 0.000 2.222 181 E HA 0.165 4.529 4.350 0.024 0.000 0.267 181 E C -0.891 175.666 176.600 -0.071 0.000 0.963 181 E CA -0.646 55.712 56.400 -0.069 0.000 0.837 181 E CB 1.191 30.845 29.700 -0.076 0.000 1.183 181 E HN -0.092 nan 8.360 nan 0.000 0.403 182 K N 0.342 120.713 120.400 -0.049 0.000 2.118 182 K HA 0.382 4.717 4.320 0.024 0.000 0.240 182 K C 0.439 177.006 176.600 -0.055 0.000 1.035 182 K CA 0.322 56.584 56.287 -0.040 0.000 0.899 182 K CB 0.579 33.065 32.500 -0.024 0.000 1.085 182 K HN 0.793 nan 8.250 nan 0.000 0.498 183 G N -0.734 108.039 108.800 -0.045 0.000 2.141 183 G HA2 -0.200 3.774 3.960 0.024 0.000 0.231 183 G HA3 -0.200 3.774 3.960 0.024 0.000 0.231 183 G C -0.376 174.478 174.900 -0.076 0.000 0.984 183 G CA -0.179 44.891 45.100 -0.051 0.000 0.660 183 G HN 0.299 nan 8.290 nan 0.000 0.525 184 V N 1.718 121.574 119.914 -0.095 0.000 2.334 184 V HA 0.425 4.559 4.120 0.024 0.000 0.281 184 V C 0.794 176.877 176.094 -0.017 0.000 1.016 184 V CA -1.231 60.977 62.300 -0.152 0.000 0.832 184 V CB 1.641 33.221 31.823 -0.405 0.000 0.999 184 V HN 0.326 nan 8.190 nan 0.000 0.439 185 K N 4.762 125.154 120.400 -0.014 0.000 2.412 185 K HA 0.270 4.604 4.320 0.024 0.000 0.281 185 K C -0.450 176.199 176.600 0.082 0.000 1.027 185 K CA -0.276 56.026 56.287 0.023 0.000 0.989 185 K CB 0.522 33.017 32.500 -0.008 0.000 0.935 185 K HN 0.567 nan 8.250 nan 0.000 0.475 186 L N 7.265 128.511 121.223 0.039 0.000 2.416 186 L HA 0.194 4.548 4.340 0.024 0.000 0.272 186 L C -1.543 175.291 176.870 -0.061 0.000 1.161 186 L CA -1.616 53.186 54.840 -0.063 0.000 0.845 186 L CB 0.661 42.658 42.059 -0.103 0.000 1.119 186 L HN 0.600 nan 8.230 nan 0.000 0.464 187 P HA 0.171 nan 4.420 nan 0.000 0.276 187 P C -0.203 177.113 177.300 0.027 0.000 1.252 187 P CA -0.377 62.702 63.100 -0.036 0.000 0.802 187 P CB 0.989 32.672 31.700 -0.028 0.000 1.035 188 G N -0.207 108.636 108.800 0.072 0.000 2.588 188 G HA2 0.191 4.165 3.960 0.024 0.000 0.281 188 G HA3 0.191 4.165 3.960 0.024 0.000 0.281 188 G C -1.054 173.961 174.900 0.193 0.000 1.236 188 G CA -0.614 44.557 45.100 0.117 0.000 0.969 188 G HN 0.478 nan 8.290 nan 0.000 0.504 189 Y N 2.145 122.470 120.300 0.040 0.000 2.721 189 Y HA 0.248 4.813 4.550 0.025 0.000 0.329 189 Y C 1.103 176.941 175.900 -0.102 0.000 1.211 189 Y CA 0.866 58.931 58.100 -0.059 0.000 1.512 189 Y CB 0.038 38.441 38.460 -0.094 0.000 1.249 189 Y HN 0.715 nan 8.280 nan 0.000 0.549 190 H N 3.193 121.887 119.070 -0.627 0.000 2.905 190 H HA 0.457 5.027 4.556 0.024 0.000 0.280 190 H C -1.992 172.680 175.328 -1.093 0.000 1.445 190 H CA -1.226 54.437 56.048 -0.641 0.000 1.165 190 H CB 0.735 30.356 29.762 -0.234 0.000 1.857 190 H HN 0.471 nan 8.280 nan 0.000 0.567 191 F N -0.572 119.201 119.950 -0.296 0.000 2.593 191 F HA 0.602 5.142 4.527 0.022 0.000 0.320 191 F C -0.429 175.089 175.800 -0.471 0.000 1.060 191 F CA -1.063 56.645 58.000 -0.487 0.000 0.940 191 F CB 2.404 41.012 39.000 -0.655 0.000 1.268 191 F HN 0.300 nan 8.300 nan 0.000 0.475 192 V N 1.613 121.431 119.914 -0.160 0.000 2.488 192 V HA 0.282 4.416 4.120 0.024 0.000 0.293 192 V C -1.086 174.899 176.094 -0.182 0.000 1.027 192 V CA -0.876 61.288 62.300 -0.227 0.000 0.862 192 V CB 1.437 33.096 31.823 -0.273 0.000 1.008 192 V HN 0.611 nan 8.190 nan 0.000 0.428 193 D N 3.372 123.705 120.400 -0.111 0.000 2.345 193 D HA 0.398 5.052 4.640 0.024 0.000 0.247 193 D C -0.177 175.949 176.300 -0.290 0.000 1.108 193 D CA 0.225 54.184 54.000 -0.069 0.000 0.894 193 D CB 0.764 41.553 40.800 -0.018 0.000 1.203 193 D HN 0.504 nan 8.370 nan 0.000 0.430 194 H N -0.057 118.966 119.070 -0.079 0.000 2.865 194 H HA 0.497 5.068 4.556 0.024 0.000 0.372 194 H C -0.847 174.447 175.328 -0.056 0.000 1.173 194 H CA -0.664 55.326 56.048 -0.097 0.000 1.147 194 H CB 2.313 32.007 29.762 -0.113 0.000 1.805 194 H HN 0.322 nan 8.280 nan 0.000 0.553 195 C N 4.003 123.372 119.300 0.115 0.000 2.887 195 C HA 0.421 4.895 4.460 0.024 0.000 0.379 195 C C -0.720 174.348 174.990 0.131 0.000 1.064 195 C CA -0.506 58.589 59.018 0.129 0.000 1.282 195 C CB -0.882 26.949 27.740 0.151 0.000 1.749 195 C HN 0.748 nan 8.230 nan 0.000 0.489 196 I N 5.226 125.884 120.570 0.145 0.000 2.441 196 I HA 0.684 4.868 4.170 0.024 0.000 0.295 196 I C -0.618 175.650 176.117 0.252 0.000 0.994 196 I CA 0.138 61.532 61.300 0.158 0.000 1.144 196 I CB 1.392 39.459 38.000 0.111 0.000 1.314 196 I HN 0.735 nan 8.210 nan 0.000 0.445 197 E N 7.002 127.371 120.200 0.282 0.000 2.356 197 E HA 0.430 4.794 4.350 0.024 0.000 0.275 197 E C -1.261 175.501 176.600 0.270 0.000 0.904 197 E CA -0.745 55.826 56.400 0.284 0.000 0.757 197 E CB 2.832 32.700 29.700 0.278 0.000 1.232 197 E HN 0.480 nan 8.360 nan 0.000 0.442 198 I N 3.569 124.284 120.570 0.241 0.000 2.301 198 I HA 0.067 4.251 4.170 0.024 0.000 0.292 198 I C 1.125 177.337 176.117 0.159 0.000 1.046 198 I CA -0.056 61.373 61.300 0.215 0.000 1.282 198 I CB 0.530 38.675 38.000 0.242 0.000 1.409 198 I HN 0.521 nan 8.210 nan 0.000 0.484 199 L N 4.976 126.269 121.223 0.117 0.000 2.156 199 L HA -0.036 4.318 4.340 0.024 0.000 0.208 199 L C 0.796 177.663 176.870 -0.006 0.000 1.095 199 L CA 0.736 55.603 54.840 0.044 0.000 0.770 199 L CB -0.390 41.678 42.059 0.014 0.000 0.914 199 L HN 0.764 nan 8.230 nan 0.000 0.439 200 S N -1.537 114.154 115.700 -0.015 0.000 2.615 200 S HA 0.590 5.074 4.470 0.024 0.000 0.268 200 S C -1.176 173.350 174.600 -0.123 0.000 1.146 200 S CA -0.952 57.171 58.200 -0.129 0.000 0.818 200 S CB 2.068 65.183 63.200 -0.142 0.000 1.111 200 S HN 0.386 nan 8.310 nan 0.000 0.465 201 H N -1.643 117.285 119.070 -0.238 0.000 3.005 201 H HA 0.657 5.227 4.556 0.023 0.000 0.311 201 H C -1.584 173.515 175.328 -0.381 0.000 1.366 201 H CA -0.628 55.198 56.048 -0.370 0.000 1.210 201 H CB -0.107 29.284 29.762 -0.618 0.000 1.894 201 H HN 0.682 nan 8.280 nan 0.000 0.520 202 D N 0.488 120.767 120.400 -0.203 0.000 2.478 202 D HA 0.165 4.819 4.640 0.024 0.000 0.269 202 D C 0.825 177.046 176.300 -0.131 0.000 1.232 202 D CA -0.808 53.086 54.000 -0.177 0.000 1.059 202 D CB 0.858 41.584 40.800 -0.124 0.000 1.104 202 D HN 0.473 nan 8.370 nan 0.000 0.566 203 K N 0.070 120.406 120.400 -0.107 0.000 2.034 203 K HA -0.149 4.186 4.320 0.024 0.000 0.214 203 K C 0.929 177.499 176.600 -0.050 0.000 1.051 203 K CA 1.542 57.788 56.287 -0.069 0.000 0.931 203 K CB -0.655 31.818 32.500 -0.045 0.000 0.715 203 K HN 0.537 nan 8.250 nan 0.000 0.446 204 D N -0.773 119.608 120.400 -0.030 0.000 2.328 204 D HA 0.021 4.675 4.640 0.024 0.000 0.221 204 D C -0.359 176.016 176.300 0.124 0.000 1.072 204 D CA -0.135 53.892 54.000 0.046 0.000 0.850 204 D CB 0.058 40.861 40.800 0.006 0.000 0.922 204 D HN 0.187 nan 8.370 nan 0.000 0.516 205 Y N 0.075 120.278 120.300 -0.161 0.000 4.177 205 Y HA -0.264 4.300 4.550 0.023 0.000 0.227 205 Y C 1.357 177.108 175.900 -0.248 0.000 1.154 205 Y CA 0.001 57.914 58.100 -0.312 0.000 1.887 205 Y CB -2.538 35.661 38.460 -0.436 0.000 1.594 205 Y HN 0.111 nan 8.280 nan 0.000 0.668 206 N N 0.594 119.270 118.700 -0.040 0.000 2.354 206 N HA -0.020 4.735 4.740 0.024 0.000 0.179 206 N C 0.222 175.715 175.510 -0.028 0.000 1.021 206 N CA 1.099 54.145 53.050 -0.006 0.000 0.887 206 N CB 0.163 38.649 38.487 -0.001 0.000 0.974 206 N HN 0.473 nan 8.380 nan 0.000 0.437 207 K N 0.667 121.014 120.400 -0.087 0.000 2.463 207 K HA 0.514 4.848 4.320 0.024 0.000 0.255 207 K C -1.242 175.268 176.600 -0.151 0.000 0.942 207 K CA -0.413 55.824 56.287 -0.084 0.000 0.814 207 K CB 3.024 35.486 32.500 -0.063 0.000 1.122 207 K HN -0.296 nan 8.250 nan 0.000 0.425 208 V N 2.489 122.316 119.914 -0.145 0.000 2.841 208 V HA 0.368 4.502 4.120 0.024 0.000 0.310 208 V C -0.816 175.257 176.094 -0.034 0.000 1.090 208 V CA -0.969 61.232 62.300 -0.164 0.000 0.930 208 V CB 2.159 33.722 31.823 -0.432 0.000 1.014 208 V HN 0.637 nan 8.190 nan 0.000 0.425 209 K N 3.528 123.926 120.400 -0.005 0.000 2.293 209 K HA 0.671 5.006 4.320 0.024 0.000 0.267 209 K C -1.516 175.139 176.600 0.092 0.000 1.010 209 K CA -0.543 55.766 56.287 0.037 0.000 0.875 209 K CB 1.450 33.957 32.500 0.011 0.000 1.106 209 K HN 0.511 nan 8.250 nan 0.000 0.450 210 L N 4.732 126.034 121.223 0.131 0.000 2.334 210 L HA 0.546 4.901 4.340 0.024 0.000 0.272 210 L C -1.526 175.476 176.870 0.219 0.000 1.020 210 L CA -0.576 54.375 54.840 0.185 0.000 0.812 210 L CB 1.320 43.499 42.059 0.200 0.000 1.264 210 L HN 0.677 nan 8.230 nan 0.000 0.439 211 Y N 2.386 122.736 120.300 0.084 0.000 2.513 211 Y HA 0.603 5.164 4.550 0.018 0.000 0.340 211 Y C -1.336 174.618 175.900 0.089 0.000 1.055 211 Y CA -0.650 57.486 58.100 0.060 0.000 1.020 211 Y CB 1.455 39.946 38.460 0.053 0.000 1.301 211 Y HN 0.706 nan 8.280 nan 0.000 0.453 212 E N 3.654 123.409 120.200 -0.741 0.000 2.321 212 E HA 0.243 4.607 4.350 0.024 0.000 0.278 212 E C -2.269 173.977 176.600 -0.591 0.000 0.902 212 E CA -0.728 55.382 56.400 -0.484 0.000 0.758 212 E CB 1.540 31.151 29.700 -0.149 0.000 1.213 212 E HN 0.791 nan 8.360 nan 0.000 0.426 213 H N 1.740 120.576 119.070 -0.391 0.000 2.589 213 H HA 0.760 5.332 4.556 0.026 0.000 0.351 213 H C -1.896 173.375 175.328 -0.095 0.000 1.074 213 H CA -0.231 55.695 56.048 -0.204 0.000 1.203 213 H CB 1.621 31.352 29.762 -0.051 0.000 1.558 213 H HN 0.547 nan 8.280 nan 0.000 0.522 214 A N 4.121 126.826 122.820 -0.192 0.000 2.449 214 A HA 0.702 5.036 4.320 0.024 0.000 0.302 214 A C -1.590 175.791 177.584 -0.340 0.000 1.048 214 A CA -0.551 51.263 52.037 -0.371 0.000 0.708 214 A CB 1.514 20.302 19.000 -0.353 0.000 1.274 214 A HN 0.468 nan 8.150 nan 0.000 0.410 215 V N 1.271 120.971 119.914 -0.357 0.000 2.612 215 V HA 0.660 4.795 4.120 0.024 0.000 0.301 215 V C 0.378 176.355 176.094 -0.195 0.000 1.059 215 V CA -0.339 61.828 62.300 -0.221 0.000 0.886 215 V CB 1.489 33.214 31.823 -0.162 0.000 1.007 215 V HN 1.442 nan 8.190 nan 0.000 0.426 216 A N 4.054 126.672 122.820 -0.336 0.000 2.316 216 A HA 0.894 5.228 4.320 0.024 0.000 0.284 216 A C -0.312 177.192 177.584 -0.133 0.000 1.115 216 A CA 0.118 51.891 52.037 -0.439 0.000 0.812 216 A CB 0.326 18.588 19.000 -1.229 0.000 1.064 216 A HN 1.443 nan 8.150 nan 0.000 0.489 217 H N -2.384 116.666 119.070 -0.034 0.000 2.918 217 H HA 0.605 5.174 4.556 0.022 0.000 0.303 217 H C -0.322 175.186 175.328 0.301 0.000 1.380 217 H CA -0.128 55.973 56.048 0.089 0.000 1.134 217 H CB 0.799 30.596 29.762 0.059 0.000 1.842 217 H HN 0.172 nan 8.280 nan 0.000 0.533 218 S N 0.004 115.993 115.700 0.483 0.000 2.568 218 S HA 0.466 4.950 4.470 0.024 0.000 0.232 218 S C 0.973 175.897 174.600 0.541 0.000 0.975 218 S CA 0.038 58.554 58.200 0.527 0.000 0.949 218 S CB -0.199 63.266 63.200 0.441 0.000 0.829 218 S HN 1.147 nan 8.310 nan 0.000 0.479 219 G N 1.803 110.885 108.800 0.470 0.000 2.697 219 G HA2 -0.243 3.731 3.960 0.024 0.000 0.240 219 G HA3 -0.243 3.731 3.960 0.024 0.000 0.240 219 G C -0.469 174.455 174.900 0.040 0.000 1.346 219 G CA -0.673 44.416 45.100 -0.018 0.000 0.887 219 G HN 0.375 nan 8.290 nan 0.000 0.569 220 L N 1.927 123.128 121.223 -0.036 0.000 2.418 220 L HA 0.351 4.705 4.340 0.024 0.000 0.265 220 L C 0.034 176.925 176.870 0.035 0.000 1.143 220 L CA -1.043 53.792 54.840 -0.008 0.000 0.809 220 L CB 1.092 43.130 42.059 -0.034 0.000 1.124 220 L HN 0.664 nan 8.230 nan 0.000 0.456 221 P HA 0.019 nan 4.420 nan 0.000 0.230 221 P C -0.004 177.304 177.300 0.013 0.000 1.168 221 P CA 0.120 63.226 63.100 0.010 0.000 0.793 221 P CB 0.206 31.910 31.700 0.007 0.000 0.851 222 D N 0.000 120.422 120.400 0.036 0.000 6.856 222 D HA 0.000 4.654 4.640 0.024 0.000 0.175 222 D CA 0.000 54.021 54.000 0.036 0.000 0.868 222 D CB 0.000 40.847 40.800 0.079 0.000 0.688 222 D HN 0.000 nan 8.370 nan 0.000 0.683