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 1ufr_1_D DATA FIRST_RESID 2 DATA SEQUENCE RFKAELXNAP EXRRALYRIA HEIVEANKGT EGLALVGIHT RGIPLAHRIA DATA SEQUENCE RFIAEFEGKE VPVGVLDITL XXXXXXXXXX XPQVRETRIP FDLTGKAIVL DATA SEQUENCE VDDVLYTGRT ARAALDALID LGRPRRIYLA VLVDRGHREL PIRADFVGKN DATA SEQUENCE VPTSRSEVVK VKVEEVDGED RVELWER 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 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.273 176.300 -0.044 0.000 0.893 2 R CA 0.000 56.270 56.100 0.284 0.000 0.921 2 R CB 0.000 30.532 30.300 0.387 0.000 0.687 3 F N 2.261 121.725 119.950 -0.809 0.000 2.404 3 F HA 0.421 4.948 4.527 0.001 0.000 0.345 3 F C 1.014 176.443 175.800 -0.618 0.000 1.110 3 F CA -0.068 57.111 58.000 -1.369 0.000 1.130 3 F CB 1.750 39.979 39.000 -1.285 0.000 1.129 3 F HN 0.161 nan 8.300 nan 0.000 0.500 4 K N 4.009 123.619 120.400 -1.315 0.000 2.325 4 K HA 0.658 4.978 4.320 -0.000 0.000 0.203 4 K C -0.695 175.389 176.600 -0.860 0.000 1.128 4 K CA 0.560 56.383 56.287 -0.772 0.000 0.931 4 K CB 0.607 32.840 32.500 -0.445 0.000 1.125 4 K HN 0.723 nan 8.250 nan 0.000 0.487 5 A N 0.641 122.724 122.820 -1.227 0.000 2.567 5 A HA 0.254 4.574 4.320 -0.000 0.000 0.291 5 A C -1.838 175.522 177.584 -0.373 0.000 1.048 5 A CA -0.718 50.958 52.037 -0.602 0.000 0.661 5 A CB 1.043 19.890 19.000 -0.255 0.000 1.288 5 A HN 0.194 nan 8.150 nan 0.000 0.424 6 E N 1.419 121.638 120.200 0.031 0.000 2.130 6 E HA 0.530 4.880 4.350 -0.000 0.000 0.284 6 E C -0.656 175.975 176.600 0.051 0.000 1.018 6 E CA -0.385 56.093 56.400 0.129 0.000 0.817 6 E CB 0.365 30.178 29.700 0.188 0.000 1.078 6 E HN 0.530 nan 8.360 nan 0.000 0.396 10 A N -0.292 122.570 122.820 0.069 0.000 1.896 10 A HA -0.082 4.238 4.320 -0.000 0.000 0.220 10 A C -0.636 176.995 177.584 0.078 0.000 1.206 10 A CA 2.669 54.751 52.037 0.076 0.000 0.647 10 A CB -2.030 17.011 19.000 0.068 0.000 0.828 10 A HN 0.754 nan 8.150 nan 0.000 0.455 11 P HA -0.096 nan 4.420 nan 0.000 0.215 11 P C 0.496 177.827 177.300 0.051 0.000 1.157 11 P CA 1.145 64.272 63.100 0.045 0.000 0.868 11 P CB -0.105 31.611 31.700 0.026 0.000 0.788 15 R N 0.880 121.458 120.500 0.130 0.000 2.073 15 R HA -0.003 4.337 4.340 -0.000 0.000 0.234 15 R C 1.847 178.240 176.300 0.155 0.000 1.134 15 R CA 1.986 58.141 56.100 0.092 0.000 0.952 15 R CB -0.192 30.130 30.300 0.037 0.000 0.850 15 R HN 0.306 nan 8.270 nan 0.000 0.433 16 A N 0.991 123.899 122.820 0.146 0.000 1.877 16 A HA -0.121 4.198 4.320 -0.000 0.000 0.216 16 A C 2.197 179.886 177.584 0.175 0.000 1.186 16 A CA 1.154 53.277 52.037 0.143 0.000 0.620 16 A CB -0.564 18.509 19.000 0.122 0.000 0.822 16 A HN 0.341 nan 8.150 nan 0.000 0.443 17 L N -2.251 119.104 121.223 0.221 0.000 2.191 17 L HA -0.204 4.136 4.340 -0.000 0.000 0.212 17 L C 2.512 179.531 176.870 0.248 0.000 1.103 17 L CA 1.242 56.229 54.840 0.246 0.000 0.769 17 L CB -0.528 41.743 42.059 0.353 0.000 0.908 17 L HN 0.466 nan 8.230 nan 0.000 0.438 18 Y N -0.279 120.106 120.300 0.141 0.000 2.220 18 Y HA -0.184 4.365 4.550 -0.001 0.000 0.291 18 Y C 2.888 178.853 175.900 0.108 0.000 1.129 18 Y CA 1.327 59.460 58.100 0.056 0.000 1.161 18 Y CB -0.165 38.230 38.460 -0.110 0.000 0.997 18 Y HN 0.014 nan 8.280 nan 0.000 0.522 19 R N 0.212 120.864 120.500 0.253 0.000 2.073 19 R HA -0.172 4.168 4.340 -0.000 0.000 0.234 19 R C 1.964 178.333 176.300 0.115 0.000 1.134 19 R CA 1.634 57.847 56.100 0.189 0.000 0.952 19 R CB -0.349 30.034 30.300 0.137 0.000 0.850 19 R HN 0.242 nan 8.270 nan 0.000 0.433 20 I N 1.174 121.790 120.570 0.077 0.000 2.091 20 I HA -0.298 3.871 4.170 -0.000 0.000 0.239 20 I C 2.614 178.623 176.117 -0.179 0.000 1.061 20 I CA 1.718 62.992 61.300 -0.044 0.000 1.317 20 I CB -1.675 36.324 38.000 -0.001 0.000 1.031 20 I HN 0.282 nan 8.210 nan 0.000 0.401 21 A N 0.507 123.284 122.820 -0.072 0.000 1.869 21 A HA -0.282 4.037 4.320 -0.000 0.000 0.218 21 A C 2.271 179.858 177.584 0.004 0.000 1.203 21 A CA 2.091 54.087 52.037 -0.069 0.000 0.638 21 A CB -1.173 17.835 19.000 0.013 0.000 0.831 21 A HN 0.485 nan 8.150 nan 0.000 0.450 22 H N -0.429 118.706 119.070 0.108 0.000 2.267 22 H HA -0.117 4.439 4.556 -0.000 0.000 0.297 22 H C 2.150 177.434 175.328 -0.073 0.000 1.080 22 H CA 1.850 57.895 56.048 -0.006 0.000 1.278 22 H CB -0.578 29.081 29.762 -0.173 0.000 1.365 22 H HN 0.694 nan 8.280 nan 0.000 0.489 23 E N 0.271 120.478 120.200 0.012 0.000 2.130 23 E HA -0.165 4.184 4.350 -0.000 0.000 0.196 23 E C 2.390 178.806 176.600 -0.307 0.000 0.998 23 E CA 0.987 57.355 56.400 -0.054 0.000 0.806 23 E CB -0.111 29.615 29.700 0.044 0.000 0.738 23 E HN 0.441 nan 8.360 nan 0.000 0.459 24 I N 0.500 120.665 120.570 -0.674 0.000 2.163 24 I HA -0.250 3.920 4.170 -0.000 0.000 0.240 24 I C 2.388 178.316 176.117 -0.315 0.000 1.081 24 I CA 0.859 61.688 61.300 -0.784 0.000 1.353 24 I CB -0.284 37.294 38.000 -0.704 0.000 1.054 24 I HN 0.000 nan 8.210 nan 0.000 0.407 25 V N 0.874 120.706 119.914 -0.137 0.000 2.295 25 V HA -0.272 3.848 4.120 -0.000 0.000 0.246 25 V C 2.336 178.443 176.094 0.023 0.000 1.049 25 V CA 1.919 64.211 62.300 -0.013 0.000 1.024 25 V CB -0.757 31.148 31.823 0.136 0.000 0.648 25 V HN 0.433 nan 8.190 nan 0.000 0.447 26 E N 0.459 120.686 120.200 0.045 0.000 2.085 26 E HA -0.242 4.108 4.350 -0.000 0.000 0.194 26 E C 2.311 178.954 176.600 0.073 0.000 0.994 26 E CA 1.446 57.883 56.400 0.062 0.000 0.801 26 E CB -0.386 29.353 29.700 0.065 0.000 0.743 26 E HN 0.618 nan 8.360 nan 0.000 0.453 27 A N 1.474 124.339 122.820 0.075 0.000 1.902 27 A HA -0.192 4.128 4.320 -0.000 0.000 0.217 27 A C 1.936 179.601 177.584 0.136 0.000 1.181 27 A CA 1.369 53.493 52.037 0.145 0.000 0.623 27 A CB -0.494 18.633 19.000 0.211 0.000 0.818 27 A HN 0.218 nan 8.150 nan 0.000 0.443 28 N N -0.604 118.123 118.700 0.045 0.000 2.383 28 N HA -0.063 4.677 4.740 -0.000 0.000 0.192 28 N C -0.479 175.071 175.510 0.065 0.000 1.141 28 N CA 0.186 53.283 53.050 0.079 0.000 0.851 28 N CB -0.087 38.411 38.487 0.019 0.000 0.976 28 N HN 0.123 nan 8.380 nan 0.000 0.465 29 K N -0.237 120.201 120.400 0.063 0.000 3.016 29 K HA -0.195 4.124 4.320 -0.000 0.000 0.262 29 K C 0.352 176.979 176.600 0.044 0.000 1.043 29 K CA 0.910 57.230 56.287 0.055 0.000 0.761 29 K CB -1.734 30.799 32.500 0.056 0.000 1.230 29 K HN 0.657 nan 8.250 nan 0.000 0.485 30 G N -1.860 106.962 108.800 0.037 0.000 2.320 30 G HA2 -0.035 3.924 3.960 -0.000 0.000 0.274 30 G HA3 -0.035 3.924 3.960 -0.000 0.000 0.274 30 G C 0.198 175.097 174.900 -0.001 0.000 1.324 30 G CA -0.081 45.035 45.100 0.027 0.000 0.957 30 G HN -0.115 nan 8.290 nan 0.000 0.481 31 T N 0.662 115.207 114.554 -0.016 0.000 3.040 31 T HA 0.245 4.595 4.350 -0.000 0.000 0.250 31 T C 0.644 175.317 174.700 -0.045 0.000 1.058 31 T CA 0.263 62.334 62.100 -0.048 0.000 0.988 31 T CB 0.085 68.915 68.868 -0.065 0.000 0.993 31 T HN 0.424 nan 8.240 nan 0.000 0.519 32 E N 1.647 121.834 120.200 -0.021 0.000 2.694 32 E HA 0.087 4.437 4.350 -0.000 0.000 0.250 32 E C 1.306 177.895 176.600 -0.019 0.000 0.963 32 E CA 0.467 56.858 56.400 -0.016 0.000 0.949 32 E CB 0.145 29.846 29.700 0.002 0.000 0.911 32 E HN 0.535 nan 8.360 nan 0.000 0.500 33 G N 3.585 112.364 108.800 -0.035 0.000 2.244 33 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.274 33 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.274 33 G C 0.248 175.113 174.900 -0.059 0.000 1.002 33 G CA 0.745 45.820 45.100 -0.042 0.000 0.740 33 G HN 0.435 nan 8.290 nan 0.000 0.516 34 L N 0.430 121.606 121.223 -0.079 0.000 2.395 34 L HA 0.781 5.121 4.340 -0.000 0.000 0.269 34 L C 0.283 177.045 176.870 -0.180 0.000 1.133 34 L CA 0.408 55.195 54.840 -0.090 0.000 0.812 34 L CB 1.364 43.369 42.059 -0.089 0.000 1.125 34 L HN 1.062 nan 8.230 nan 0.000 0.452 35 A N 5.148 127.868 122.820 -0.167 0.000 2.594 35 A HA 0.684 5.004 4.320 -0.000 0.000 0.296 35 A C -1.730 175.800 177.584 -0.092 0.000 1.061 35 A CA -0.674 51.202 52.037 -0.269 0.000 0.689 35 A CB 0.884 19.502 19.000 -0.637 0.000 1.280 35 A HN 0.639 nan 8.150 nan 0.000 0.406 36 L N 0.840 122.023 121.223 -0.067 0.000 2.330 36 L HA 0.853 5.193 4.340 -0.000 0.000 0.271 36 L C -0.817 176.097 176.870 0.073 0.000 1.013 36 L CA -1.239 53.599 54.840 -0.004 0.000 0.816 36 L CB 1.956 43.970 42.059 -0.074 0.000 1.287 36 L HN 0.411 nan 8.230 nan 0.000 0.435 37 V N 0.717 120.671 119.914 0.068 0.000 2.524 37 V HA 0.503 4.623 4.120 -0.000 0.000 0.297 37 V C 0.275 176.380 176.094 0.018 0.000 1.035 37 V CA -0.528 61.812 62.300 0.067 0.000 0.867 37 V CB 1.761 33.641 31.823 0.096 0.000 1.004 37 V HN 0.894 nan 8.190 nan 0.000 0.426 38 G N 4.779 113.564 108.800 -0.026 0.000 2.395 38 G HA2 0.755 4.714 3.960 -0.000 0.000 0.283 38 G HA3 0.755 4.714 3.960 -0.000 0.000 0.283 38 G C -0.513 174.395 174.900 0.013 0.000 1.178 38 G CA -0.331 44.755 45.100 -0.024 0.000 0.837 38 G HN 0.898 nan 8.290 nan 0.000 0.518 39 I N -1.948 118.650 120.570 0.046 0.000 3.466 39 I HA 0.577 4.747 4.170 -0.000 0.000 0.311 39 I C 0.633 176.835 176.117 0.143 0.000 1.155 39 I CA -1.194 60.151 61.300 0.076 0.000 0.959 39 I CB 1.691 39.735 38.000 0.074 0.000 1.332 39 I HN 0.748 nan 8.210 nan 0.000 0.483 40 H N 1.210 120.289 119.070 0.015 0.000 2.655 40 H HA -0.254 4.302 4.556 -0.000 0.000 0.313 40 H C 0.450 175.787 175.328 0.015 0.000 1.141 40 H CA 0.806 56.865 56.048 0.018 0.000 1.138 40 H CB -0.545 29.234 29.762 0.029 0.000 1.446 40 H HN 1.070 nan 8.280 nan 0.000 0.415 41 T N -1.367 113.183 114.554 -0.007 0.000 13.579 41 T HA -0.387 3.962 4.350 -0.000 0.000 0.419 41 T C 1.484 176.166 174.700 -0.030 0.000 1.441 41 T CA 2.071 64.139 62.100 -0.054 0.000 2.351 41 T CB -0.895 67.893 68.868 -0.135 0.000 2.790 41 T HN 0.638 nan 8.240 nan 0.000 0.520 42 R N 1.924 122.392 120.500 -0.053 0.000 2.316 42 R HA 0.192 4.531 4.340 -0.000 0.000 0.202 42 R C 2.606 178.918 176.300 0.019 0.000 1.029 42 R CA 0.860 56.952 56.100 -0.012 0.000 1.018 42 R CB -0.434 29.855 30.300 -0.019 0.000 0.888 42 R HN 0.642 nan 8.270 nan 0.000 0.471 43 G N 1.229 110.050 108.800 0.035 0.000 2.403 43 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.216 43 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.216 43 G C 1.230 176.128 174.900 -0.003 0.000 1.154 43 G CA 0.355 45.479 45.100 0.039 0.000 0.784 43 G HN 0.071 nan 8.290 nan 0.000 0.538 44 I N 1.923 122.490 120.570 -0.005 0.000 2.099 44 I HA -0.087 4.083 4.170 -0.000 0.000 0.239 44 I C -0.041 176.072 176.117 -0.006 0.000 1.066 44 I CA 1.383 62.660 61.300 -0.038 0.000 1.324 44 I CB -1.087 36.928 38.000 0.024 0.000 1.037 44 I HN 0.111 nan 8.210 nan 0.000 0.401 45 P HA -0.139 nan 4.420 nan 0.000 0.216 45 P C 2.080 179.395 177.300 0.025 0.000 1.150 45 P CA 1.415 64.573 63.100 0.097 0.000 0.837 45 P CB -0.033 31.698 31.700 0.051 0.000 0.786 46 L N -1.268 119.950 121.223 -0.009 0.000 2.083 46 L HA -0.162 4.178 4.340 -0.000 0.000 0.209 46 L C 2.490 179.301 176.870 -0.098 0.000 1.083 46 L CA 1.487 56.305 54.840 -0.037 0.000 0.752 46 L CB -1.219 40.841 42.059 0.000 0.000 0.899 46 L HN -0.045 nan 8.230 nan 0.000 0.433 47 A N -0.604 122.143 122.820 -0.122 0.000 1.858 47 A HA -0.243 4.077 4.320 -0.000 0.000 0.216 47 A C 2.168 179.618 177.584 -0.223 0.000 1.190 47 A CA 1.543 53.468 52.037 -0.187 0.000 0.617 47 A CB -0.852 18.003 19.000 -0.242 0.000 0.827 47 A HN 0.400 nan 8.150 nan 0.000 0.443 48 H N -0.122 118.869 119.070 -0.132 0.000 2.353 48 H HA -0.118 4.438 4.556 -0.000 0.000 0.298 48 H C 2.339 177.493 175.328 -0.290 0.000 1.103 48 H CA 1.894 57.843 56.048 -0.166 0.000 1.293 48 H CB -0.239 29.450 29.762 -0.121 0.000 1.372 48 H HN 0.507 nan 8.280 nan 0.000 0.501 49 R N 0.108 120.467 120.500 -0.236 0.000 2.073 49 R HA -0.060 4.279 4.340 -0.000 0.000 0.234 49 R C 2.636 178.366 176.300 -0.950 0.000 1.134 49 R CA 1.117 56.836 56.100 -0.636 0.000 0.952 49 R CB -0.265 29.705 30.300 -0.551 0.000 0.850 49 R HN 0.269 nan 8.270 nan 0.000 0.433 50 I N 0.841 121.093 120.570 -0.531 0.000 2.264 50 I HA -0.275 3.895 4.170 -0.000 0.000 0.248 50 I C 2.603 178.504 176.117 -0.360 0.000 1.111 50 I CA 1.256 62.323 61.300 -0.389 0.000 1.382 50 I CB -0.391 37.483 38.000 -0.210 0.000 1.060 50 I HN 0.207 nan 8.210 nan 0.000 0.418 51 A N 0.556 123.191 122.820 -0.308 0.000 1.898 51 A HA -0.213 4.107 4.320 -0.000 0.000 0.216 51 A C 2.465 179.891 177.584 -0.264 0.000 1.181 51 A CA 1.331 53.222 52.037 -0.244 0.000 0.620 51 A CB -0.573 18.334 19.000 -0.155 0.000 0.819 51 A HN 0.309 nan 8.150 nan 0.000 0.442 52 R N -1.220 119.090 120.500 -0.317 0.000 2.083 52 R HA -0.160 4.179 4.340 -0.000 0.000 0.237 52 R C 1.761 177.977 176.300 -0.140 0.000 1.137 52 R CA 1.978 57.932 56.100 -0.244 0.000 0.951 52 R CB -0.419 29.695 30.300 -0.311 0.000 0.851 52 R HN 0.464 nan 8.270 nan 0.000 0.434 53 F N 0.920 120.679 119.950 -0.318 0.000 2.186 53 F HA -0.096 4.430 4.527 -0.001 0.000 0.299 53 F C 2.293 177.697 175.800 -0.660 0.000 1.090 53 F CA 0.445 58.168 58.000 -0.461 0.000 1.307 53 F CB -0.829 37.684 39.000 -0.810 0.000 1.019 53 F HN 0.007 nan 8.300 nan 0.000 0.489 54 I N 0.137 120.385 120.570 -0.537 0.000 2.142 54 I HA -0.315 3.855 4.170 -0.000 0.000 0.240 54 I C 2.636 178.251 176.117 -0.836 0.000 1.078 54 I CA 1.437 62.155 61.300 -0.971 0.000 1.343 54 I CB -0.861 36.828 38.000 -0.519 0.000 1.046 54 I HN 0.078 nan 8.210 nan 0.000 0.405 55 A N 0.036 122.600 122.820 -0.426 0.000 1.978 55 A HA -0.271 4.048 4.320 -0.000 0.000 0.220 55 A C 2.280 179.738 177.584 -0.210 0.000 1.170 55 A CA 1.885 53.764 52.037 -0.264 0.000 0.636 55 A CB -0.664 18.239 19.000 -0.161 0.000 0.810 55 A HN 0.531 nan 8.150 nan 0.000 0.448 56 E N -0.972 119.111 120.200 -0.196 0.000 2.150 56 E HA -0.161 4.188 4.350 -0.000 0.000 0.193 56 E C 1.105 177.740 176.600 0.057 0.000 0.985 56 E CA 1.533 57.923 56.400 -0.017 0.000 0.814 56 E CB -0.094 29.685 29.700 0.131 0.000 0.752 56 E HN 0.824 nan 8.360 nan 0.000 0.466 57 F N -1.773 118.206 119.950 0.049 0.000 2.729 57 F HA 0.489 5.017 4.527 0.000 0.000 0.315 57 F C 1.207 177.034 175.800 0.044 0.000 1.102 57 F CA -0.510 57.529 58.000 0.066 0.000 1.204 57 F CB 0.367 39.440 39.000 0.121 0.000 1.052 57 F HN -0.153 nan 8.300 nan 0.000 0.551 58 E N 0.246 120.354 120.200 -0.153 0.000 2.441 58 E HA 0.406 4.756 4.350 -0.000 0.000 0.212 58 E C 1.787 178.357 176.600 -0.051 0.000 0.840 58 E CA 0.941 57.302 56.400 -0.064 0.000 1.143 58 E CB 0.659 30.219 29.700 -0.233 0.000 1.153 58 E HN 0.392 nan 8.360 nan 0.000 0.539 59 G N 1.012 109.762 108.800 -0.083 0.000 4.677 59 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.215 59 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.215 59 G C -0.223 174.635 174.900 -0.070 0.000 1.506 59 G CA 0.082 45.152 45.100 -0.049 0.000 1.016 59 G HN 0.250 nan 8.290 nan 0.000 0.653 60 K N 2.609 122.966 120.400 -0.071 0.000 2.336 60 K HA 0.377 4.697 4.320 -0.000 0.000 0.262 60 K C -0.009 176.528 176.600 -0.105 0.000 0.992 60 K CA 0.137 56.380 56.287 -0.075 0.000 0.927 60 K CB 1.142 33.604 32.500 -0.064 0.000 0.956 60 K HN 0.692 nan 8.250 nan 0.000 0.495 61 E N 1.077 121.222 120.200 -0.092 0.000 2.231 61 E HA 0.237 4.587 4.350 -0.000 0.000 0.277 61 E C -1.123 175.407 176.600 -0.116 0.000 0.999 61 E CA -0.865 55.473 56.400 -0.103 0.000 0.827 61 E CB 1.552 31.207 29.700 -0.075 0.000 1.101 61 E HN 0.329 nan 8.360 nan 0.000 0.393 62 V N 5.758 125.589 119.914 -0.137 0.000 2.427 62 V HA 0.298 4.418 4.120 -0.000 0.000 0.286 62 V C -2.169 173.837 176.094 -0.146 0.000 1.034 62 V CA -1.835 60.371 62.300 -0.157 0.000 0.893 62 V CB 1.223 32.941 31.823 -0.174 0.000 0.982 62 V HN 0.728 nan 8.190 nan 0.000 0.452 63 P HA 0.211 nan 4.420 nan 0.000 0.268 63 P C -0.909 176.333 177.300 -0.096 0.000 1.205 63 P CA -0.055 62.949 63.100 -0.161 0.000 0.771 63 P CB 0.635 32.103 31.700 -0.387 0.000 0.858 64 V N 3.260 123.206 119.914 0.054 0.000 2.376 64 V HA 0.569 4.688 4.120 -0.000 0.000 0.287 64 V C 0.731 176.916 176.094 0.152 0.000 1.015 64 V CA -0.349 61.967 62.300 0.027 0.000 0.834 64 V CB 1.409 33.129 31.823 -0.171 0.000 1.001 64 V HN 0.744 nan 8.190 nan 0.000 0.428 65 G N 3.353 112.293 108.800 0.233 0.000 2.488 65 G HA2 0.646 4.606 3.960 -0.000 0.000 0.318 65 G HA3 0.646 4.606 3.960 -0.000 0.000 0.318 65 G C -1.091 173.814 174.900 0.009 0.000 1.188 65 G CA -0.514 44.660 45.100 0.123 0.000 0.944 65 G HN 0.527 nan 8.290 nan 0.000 0.495 66 V N 0.546 120.447 119.914 -0.022 0.000 2.656 66 V HA 0.533 4.652 4.120 -0.000 0.000 0.307 66 V C -0.870 175.210 176.094 -0.023 0.000 1.051 66 V CA -0.577 61.713 62.300 -0.017 0.000 0.893 66 V CB 1.826 33.650 31.823 0.002 0.000 0.999 66 V HN 0.610 nan 8.190 nan 0.000 0.426 67 L N 3.880 125.099 121.223 -0.007 0.000 2.448 67 L HA 0.478 4.817 4.340 -0.000 0.000 0.257 67 L C -0.227 176.652 176.870 0.015 0.000 1.504 67 L CA 0.040 54.878 54.840 -0.004 0.000 0.852 67 L CB 1.044 43.101 42.059 -0.003 0.000 1.051 67 L HN 0.648 nan 8.230 nan 0.000 0.518 68 D N 3.459 123.867 120.400 0.015 0.000 2.489 68 D HA 0.073 4.713 4.640 -0.000 0.000 0.237 68 D C -0.276 176.045 176.300 0.035 0.000 1.212 68 D CA 0.379 54.395 54.000 0.027 0.000 1.058 68 D CB 0.192 41.001 40.800 0.016 0.000 1.098 68 D HN 0.528 nan 8.370 nan 0.000 0.509 69 I N 1.731 122.334 120.570 0.054 0.000 2.460 69 I HA 0.321 4.491 4.170 -0.000 0.000 0.298 69 I C -0.708 175.471 176.117 0.103 0.000 0.989 69 I CA -0.211 61.122 61.300 0.055 0.000 1.173 69 I CB 1.732 39.753 38.000 0.035 0.000 1.338 69 I HN 0.018 nan 8.210 nan 0.000 0.456 70 T N 6.823 121.433 114.554 0.093 0.000 2.923 70 T HA 0.495 4.845 4.350 -0.000 0.000 0.311 70 T C -0.523 174.222 174.700 0.075 0.000 1.183 70 T CA -0.504 61.681 62.100 0.141 0.000 1.020 70 T CB 1.828 70.782 68.868 0.143 0.000 1.165 70 T HN 0.376 nan 8.240 nan 0.000 0.482 84 Q N 0.673 120.483 119.800 0.017 0.000 2.423 84 Q HA 0.795 5.135 4.340 -0.000 0.000 0.278 84 Q C -1.606 174.406 176.000 0.019 0.000 1.097 84 Q CA -0.992 54.820 55.803 0.015 0.000 0.809 84 Q CB 2.710 31.456 28.738 0.014 0.000 1.391 84 Q HN 0.079 nan 8.270 nan 0.000 0.428 85 V N 3.619 123.540 119.914 0.012 0.000 2.623 85 V HA 0.350 4.469 4.120 -0.000 0.000 0.304 85 V C 0.285 176.382 176.094 0.005 0.000 1.054 85 V CA -0.603 61.703 62.300 0.011 0.000 0.882 85 V CB 1.747 33.574 31.823 0.006 0.000 1.002 85 V HN 0.870 nan 8.190 nan 0.000 0.424 86 R N 1.883 122.386 120.500 0.006 0.000 2.127 86 R HA 0.191 4.531 4.340 -0.000 0.000 0.217 86 R C 0.500 176.799 176.300 -0.001 0.000 1.074 86 R CA 0.692 56.793 56.100 0.001 0.000 0.991 86 R CB 0.607 30.907 30.300 -0.000 0.000 0.895 86 R HN 0.791 nan 8.270 nan 0.000 0.450 87 E N -0.042 120.158 120.200 -0.001 0.000 2.388 87 E HA 0.136 4.485 4.350 -0.000 0.000 0.289 87 E C -1.721 174.874 176.600 -0.008 0.000 0.944 87 E CA -0.305 56.093 56.400 -0.004 0.000 0.792 87 E CB 1.963 31.663 29.700 -0.001 0.000 1.239 87 E HN -0.153 nan 8.360 nan 0.000 0.412 88 T N 4.390 118.934 114.554 -0.018 0.000 2.815 88 T HA 0.518 4.868 4.350 -0.000 0.000 0.289 88 T C -0.638 174.036 174.700 -0.044 0.000 1.000 88 T CA -0.643 61.439 62.100 -0.030 0.000 0.958 88 T CB 0.780 69.627 68.868 -0.034 0.000 0.944 88 T HN 0.301 nan 8.240 nan 0.000 0.442 89 R N 3.272 123.739 120.500 -0.055 0.000 2.507 89 R HA 0.482 4.822 4.340 -0.000 0.000 0.298 89 R C -0.978 175.239 176.300 -0.138 0.000 1.087 89 R CA -0.497 55.560 56.100 -0.071 0.000 0.917 89 R CB 1.436 31.718 30.300 -0.029 0.000 1.173 89 R HN 0.569 nan 8.270 nan 0.000 0.472 90 I N 4.050 124.482 120.570 -0.230 0.000 2.595 90 I HA 0.252 4.422 4.170 -0.000 0.000 0.275 90 I C -1.820 173.985 176.117 -0.521 0.000 1.092 90 I CA -1.943 59.051 61.300 -0.510 0.000 1.145 90 I CB 1.884 39.554 38.000 -0.551 0.000 1.276 90 I HN 0.254 nan 8.210 nan 0.000 0.497 91 P HA 0.021 nan 4.420 nan 0.000 0.269 91 P C -0.712 176.625 177.300 0.062 0.000 1.376 91 P CA 0.711 63.771 63.100 -0.067 0.000 0.775 91 P CB -0.462 31.290 31.700 0.087 0.000 1.345 92 F N -4.288 115.663 119.950 0.000 0.000 2.779 92 F HA 0.518 5.045 4.527 -0.001 0.000 0.316 92 F C -1.074 174.727 175.800 0.002 0.000 1.164 92 F CA -1.791 56.210 58.000 0.001 0.000 0.924 92 F CB 0.653 39.653 39.000 -0.000 0.000 1.348 92 F HN -0.431 nan 8.300 nan 0.000 0.467 93 D N 1.529 122.097 120.400 0.281 0.000 2.313 93 D HA 0.302 4.942 4.640 -0.000 0.000 0.239 93 D C 0.797 177.249 176.300 0.254 0.000 1.142 93 D CA -0.019 54.080 54.000 0.165 0.000 0.847 93 D CB 1.504 42.370 40.800 0.110 0.000 1.082 93 D HN 0.716 nan 8.370 nan 0.000 0.480 94 L N 2.259 123.588 121.223 0.177 0.000 2.201 94 L HA -0.057 4.283 4.340 -0.000 0.000 0.212 94 L C 1.270 178.214 176.870 0.124 0.000 1.105 94 L CA 0.693 55.649 54.840 0.193 0.000 0.775 94 L CB -0.326 41.797 42.059 0.108 0.000 0.913 94 L HN 0.332 nan 8.230 nan 0.000 0.440 95 T N 0.475 115.080 114.554 0.085 0.000 2.905 95 T HA 0.176 4.526 4.350 -0.000 0.000 0.299 95 T C 1.240 175.973 174.700 0.055 0.000 1.024 95 T CA 0.915 63.049 62.100 0.058 0.000 1.151 95 T CB 0.730 69.623 68.868 0.042 0.000 0.987 95 T HN 0.605 nan 8.240 nan 0.000 0.535 96 G N 3.047 111.873 108.800 0.043 0.000 2.220 96 G HA2 -0.284 3.675 3.960 -0.000 0.000 0.269 96 G HA3 -0.284 3.675 3.960 -0.000 0.000 0.269 96 G C 0.262 175.187 174.900 0.041 0.000 0.977 96 G CA 0.527 45.648 45.100 0.036 0.000 0.634 96 G HN 0.672 nan 8.290 nan 0.000 0.539 97 K N 0.385 120.818 120.400 0.054 0.000 2.090 97 K HA 0.654 4.974 4.320 -0.000 0.000 0.250 97 K C 0.334 176.976 176.600 0.070 0.000 1.004 97 K CA 0.019 56.335 56.287 0.049 0.000 0.919 97 K CB 1.266 33.793 32.500 0.044 0.000 1.045 97 K HN 0.436 nan 8.250 nan 0.000 0.471 98 A N 3.154 126.021 122.820 0.079 0.000 2.366 98 A HA 0.306 4.626 4.320 -0.000 0.000 0.322 98 A C -0.338 177.344 177.584 0.163 0.000 1.397 98 A CA -0.603 51.531 52.037 0.161 0.000 0.984 98 A CB -0.186 18.938 19.000 0.207 0.000 1.149 98 A HN 0.433 nan 8.150 nan 0.000 0.540 99 I N 3.386 124.067 120.570 0.185 0.000 2.331 99 I HA 0.271 4.440 4.170 -0.000 0.000 0.292 99 I C -0.228 176.040 176.117 0.251 0.000 0.998 99 I CA -0.521 60.886 61.300 0.178 0.000 1.267 99 I CB 1.385 39.483 38.000 0.162 0.000 1.386 99 I HN 0.250 nan 8.210 nan 0.000 0.476 100 V N 7.392 127.423 119.914 0.194 0.000 2.334 100 V HA 0.345 4.465 4.120 -0.000 0.000 0.281 100 V C 0.322 176.504 176.094 0.148 0.000 1.016 100 V CA -0.669 61.761 62.300 0.217 0.000 0.832 100 V CB 1.568 33.462 31.823 0.119 0.000 0.999 100 V HN 0.455 nan 8.190 nan 0.000 0.439 101 L N 5.363 126.680 121.223 0.158 0.000 2.367 101 L HA 0.397 4.736 4.340 -0.000 0.000 0.275 101 L C -0.316 176.618 176.870 0.105 0.000 1.129 101 L CA -0.152 54.753 54.840 0.109 0.000 0.839 101 L CB 1.334 43.449 42.059 0.094 0.000 1.133 101 L HN 0.380 nan 8.230 nan 0.000 0.453 102 V N 2.637 122.593 119.914 0.070 0.000 2.384 102 V HA 0.381 4.501 4.120 -0.000 0.000 0.287 102 V C -0.537 175.597 176.094 0.067 0.000 1.020 102 V CA -0.517 61.819 62.300 0.061 0.000 0.850 102 V CB 1.730 33.561 31.823 0.012 0.000 0.987 102 V HN 0.633 nan 8.190 nan 0.000 0.436 103 D N 2.262 122.713 120.400 0.085 0.000 2.671 103 D HA 0.322 4.961 4.640 -0.000 0.000 0.232 103 D C 0.562 176.930 176.300 0.113 0.000 1.114 103 D CA -0.482 53.581 54.000 0.105 0.000 0.858 103 D CB 2.383 43.234 40.800 0.085 0.000 1.544 103 D HN 0.585 nan 8.370 nan 0.000 0.471 104 D N 1.318 121.805 120.400 0.145 0.000 2.103 104 D HA -0.064 4.576 4.640 -0.000 0.000 0.199 104 D C 0.245 176.621 176.300 0.127 0.000 0.978 104 D CA 0.772 54.847 54.000 0.125 0.000 0.829 104 D CB 0.131 40.999 40.800 0.113 0.000 0.981 104 D HN 0.116 nan 8.370 nan 0.000 0.464 105 V N 0.992 121.002 119.914 0.160 0.000 2.623 105 V HA 0.272 4.392 4.120 -0.000 0.000 0.304 105 V C -0.960 175.192 176.094 0.097 0.000 1.054 105 V CA -1.079 61.294 62.300 0.121 0.000 0.882 105 V CB 2.221 34.116 31.823 0.120 0.000 1.002 105 V HN 0.121 nan 8.190 nan 0.000 0.424 106 L N 5.457 126.735 121.223 0.093 0.000 2.257 106 L HA 0.506 4.846 4.340 -0.000 0.000 0.290 106 L C -0.494 176.480 176.870 0.173 0.000 1.044 106 L CA 0.453 55.351 54.840 0.096 0.000 0.810 106 L CB 0.627 42.732 42.059 0.077 0.000 1.193 106 L HN 0.692 nan 8.230 nan 0.000 0.425 107 Y N 2.472 122.775 120.300 0.006 0.000 2.845 107 Y HA 0.160 4.709 4.550 -0.001 0.000 0.144 107 Y C 1.880 177.803 175.900 0.039 0.000 0.890 107 Y CA 0.864 58.985 58.100 0.036 0.000 1.725 107 Y CB -0.192 38.279 38.460 0.020 0.000 1.172 107 Y HN 0.645 nan 8.280 nan 0.000 0.385 108 T N -1.244 113.205 114.554 -0.174 0.000 3.072 108 T HA 0.206 4.555 4.350 -0.000 0.000 0.266 108 T C 1.521 176.168 174.700 -0.088 0.000 1.127 108 T CA 1.266 63.226 62.100 -0.235 0.000 1.107 108 T CB -0.583 68.049 68.868 -0.392 0.000 0.910 108 T HN 1.086 nan 8.240 nan 0.000 0.513 109 G N 1.551 110.325 108.800 -0.044 0.000 2.199 109 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.254 109 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.254 109 G C 1.084 175.954 174.900 -0.049 0.000 0.982 109 G CA 0.336 45.417 45.100 -0.031 0.000 0.632 109 G HN 0.549 nan 8.290 nan 0.000 0.529 110 R N -0.058 120.399 120.500 -0.073 0.000 2.115 110 R HA 0.030 4.370 4.340 -0.000 0.000 0.230 110 R C 2.676 178.941 176.300 -0.059 0.000 1.111 110 R CA 1.802 57.863 56.100 -0.065 0.000 0.976 110 R CB -0.450 29.803 30.300 -0.077 0.000 0.870 110 R HN 0.431 nan 8.270 nan 0.000 0.445 111 T N 0.838 115.344 114.554 -0.081 0.000 2.737 111 T HA -0.087 4.263 4.350 -0.000 0.000 0.265 111 T C 1.991 176.655 174.700 -0.060 0.000 1.038 111 T CA 1.318 63.363 62.100 -0.092 0.000 1.144 111 T CB -0.247 68.494 68.868 -0.212 0.000 0.866 111 T HN 0.353 nan 8.240 nan 0.000 0.434 112 A N 2.306 125.094 122.820 -0.054 0.000 1.883 112 A HA -0.176 4.144 4.320 -0.000 0.000 0.217 112 A C 2.338 179.912 177.584 -0.016 0.000 1.186 112 A CA 1.655 53.678 52.037 -0.023 0.000 0.624 112 A CB -0.615 18.378 19.000 -0.011 0.000 0.822 112 A HN 0.267 nan 8.150 nan 0.000 0.444 113 R N 0.061 120.547 120.500 -0.023 0.000 2.083 113 R HA -0.145 4.195 4.340 -0.000 0.000 0.237 113 R C 2.269 178.560 176.300 -0.016 0.000 1.137 113 R CA 1.878 57.966 56.100 -0.020 0.000 0.951 113 R CB -0.846 29.438 30.300 -0.025 0.000 0.851 113 R HN 0.442 nan 8.270 nan 0.000 0.434 114 A N 0.624 123.433 122.820 -0.019 0.000 1.940 114 A HA -0.091 4.228 4.320 -0.000 0.000 0.219 114 A C 2.397 179.977 177.584 -0.007 0.000 1.176 114 A CA 1.896 53.925 52.037 -0.014 0.000 0.631 114 A CB -0.646 18.346 19.000 -0.014 0.000 0.814 114 A HN 0.524 nan 8.150 nan 0.000 0.446 115 A N -0.725 122.093 122.820 -0.004 0.000 1.898 115 A HA 0.021 4.341 4.320 -0.000 0.000 0.216 115 A C 2.097 179.685 177.584 0.006 0.000 1.181 115 A CA 1.602 53.642 52.037 0.005 0.000 0.620 115 A CB -0.570 18.438 19.000 0.013 0.000 0.819 115 A HN 0.569 nan 8.150 nan 0.000 0.442 116 L N 0.161 121.386 121.223 0.004 0.000 2.046 116 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 116 L C 1.813 178.682 176.870 -0.001 0.000 1.077 116 L CA 2.504 57.346 54.840 0.004 0.000 0.747 116 L CB -0.673 41.385 42.059 -0.003 0.000 0.896 116 L HN 0.424 nan 8.230 nan 0.000 0.432 117 D N -0.828 119.569 120.400 -0.005 0.000 2.092 117 D HA -0.184 4.456 4.640 -0.000 0.000 0.193 117 D C 2.215 178.511 176.300 -0.005 0.000 0.994 117 D CA 1.581 55.577 54.000 -0.007 0.000 0.828 117 D CB -0.122 40.673 40.800 -0.009 0.000 0.963 117 D HN 0.445 nan 8.370 nan 0.000 0.450 118 A N 0.208 123.025 122.820 -0.005 0.000 1.883 118 A HA -0.174 4.146 4.320 -0.000 0.000 0.217 118 A C 2.326 179.906 177.584 -0.007 0.000 1.186 118 A CA 1.145 53.177 52.037 -0.007 0.000 0.624 118 A CB -0.942 18.054 19.000 -0.007 0.000 0.822 118 A HN 0.280 nan 8.150 nan 0.000 0.444 119 L N -0.630 120.592 121.223 -0.001 0.000 1.990 119 L HA -0.235 4.105 4.340 -0.000 0.000 0.213 119 L C 2.535 179.408 176.870 0.004 0.000 1.072 119 L CA 1.787 56.630 54.840 0.005 0.000 0.755 119 L CB -0.601 41.471 42.059 0.022 0.000 0.889 119 L HN 0.400 nan 8.230 nan 0.000 0.432 120 I N -0.234 120.338 120.570 0.003 0.000 2.423 120 I HA -0.305 3.865 4.170 -0.000 0.000 0.254 120 I C 1.676 177.792 176.117 -0.002 0.000 1.151 120 I CA 1.091 62.392 61.300 0.001 0.000 1.421 120 I CB -0.392 37.607 38.000 -0.002 0.000 1.079 120 I HN 0.324 nan 8.210 nan 0.000 0.431 121 D N 0.436 120.832 120.400 -0.005 0.000 2.363 121 D HA 0.007 4.647 4.640 -0.000 0.000 0.220 121 D C 1.994 178.288 176.300 -0.010 0.000 0.994 121 D CA 0.905 54.900 54.000 -0.008 0.000 0.890 121 D CB 0.364 41.158 40.800 -0.010 0.000 0.906 121 D HN 0.400 nan 8.370 nan 0.000 0.530 122 L N -0.832 120.385 121.223 -0.011 0.000 2.609 122 L HA 0.331 4.671 4.340 -0.000 0.000 0.230 122 L C 1.173 178.039 176.870 -0.008 0.000 1.087 122 L CA -0.103 54.727 54.840 -0.017 0.000 0.874 122 L CB 0.788 42.827 42.059 -0.033 0.000 1.114 122 L HN -0.063 nan 8.230 nan 0.000 0.488 123 G N -0.218 108.584 108.800 0.003 0.000 2.342 123 G HA2 0.332 4.292 3.960 -0.000 0.000 0.297 123 G HA3 0.332 4.292 3.960 -0.000 0.000 0.297 123 G C -1.584 173.327 174.900 0.019 0.000 1.313 123 G CA -0.795 44.314 45.100 0.015 0.000 0.830 123 G HN -0.160 nan 8.290 nan 0.000 0.506 124 R N 0.942 121.457 120.500 0.024 0.000 2.402 124 R HA 0.389 4.729 4.340 -0.000 0.000 0.290 124 R C -2.795 173.522 176.300 0.028 0.000 1.321 124 R CA -1.691 54.421 56.100 0.020 0.000 1.283 124 R CB 0.963 31.271 30.300 0.013 0.000 1.111 124 R HN 0.254 nan 8.270 nan 0.000 0.578 125 P HA 0.086 nan 4.420 nan 0.000 0.269 125 P C 0.860 178.175 177.300 0.025 0.000 1.215 125 P CA -0.255 62.872 63.100 0.044 0.000 0.780 125 P CB 0.908 32.640 31.700 0.054 0.000 0.898 126 R N 2.775 123.293 120.500 0.030 0.000 2.120 126 R HA -0.070 4.270 4.340 -0.000 0.000 0.234 126 R C 0.541 176.838 176.300 -0.006 0.000 1.123 126 R CA 1.447 57.558 56.100 0.018 0.000 0.975 126 R CB 0.148 30.468 30.300 0.033 0.000 0.866 126 R HN 0.443 nan 8.270 nan 0.000 0.446 127 R N -0.883 119.612 120.500 -0.008 0.000 2.712 127 R HA 0.397 4.737 4.340 -0.000 0.000 0.272 127 R C -1.815 174.444 176.300 -0.068 0.000 1.032 127 R CA -0.632 55.412 56.100 -0.093 0.000 0.874 127 R CB 1.336 31.524 30.300 -0.186 0.000 1.256 127 R HN 0.078 nan 8.270 nan 0.000 0.468 128 I N 3.283 123.757 120.570 -0.161 0.000 2.500 128 I HA 0.341 4.510 4.170 -0.000 0.000 0.286 128 I C -1.224 174.823 176.117 -0.116 0.000 1.063 128 I CA -0.705 60.569 61.300 -0.043 0.000 1.062 128 I CB 1.585 39.580 38.000 -0.008 0.000 1.223 128 I HN 0.542 nan 8.210 nan 0.000 0.435 129 Y N 5.475 125.820 120.300 0.075 0.000 2.519 129 Y HA 0.632 5.181 4.550 -0.001 0.000 0.324 129 Y C -0.257 175.689 175.900 0.077 0.000 1.214 129 Y CA -0.941 57.203 58.100 0.073 0.000 1.260 129 Y CB 1.265 39.868 38.460 0.239 0.000 1.311 129 Y HN 0.359 nan 8.280 nan 0.000 0.505 130 L N 1.711 123.063 121.223 0.215 0.000 2.372 130 L HA 0.832 5.172 4.340 -0.000 0.000 0.274 130 L C -1.066 175.929 176.870 0.209 0.000 0.988 130 L CA -0.868 54.066 54.840 0.158 0.000 0.833 130 L CB 0.866 42.965 42.059 0.066 0.000 1.236 130 L HN 0.634 nan 8.230 nan 0.000 0.410 131 A N 5.112 128.088 122.820 0.260 0.000 2.331 131 A HA 0.841 5.161 4.320 -0.000 0.000 0.320 131 A C -1.047 176.640 177.584 0.172 0.000 1.138 131 A CA -0.175 52.041 52.037 0.298 0.000 0.790 131 A CB 1.456 20.639 19.000 0.305 0.000 1.206 131 A HN 1.322 nan 8.150 nan 0.000 0.470 132 V N 1.649 121.658 119.914 0.158 0.000 2.841 132 V HA 0.563 4.683 4.120 -0.000 0.000 0.310 132 V C 0.531 176.694 176.094 0.116 0.000 1.090 132 V CA -0.616 61.756 62.300 0.119 0.000 0.930 132 V CB 1.348 33.232 31.823 0.101 0.000 1.014 132 V HN 0.932 nan 8.190 nan 0.000 0.425 133 L N 4.548 125.833 121.223 0.103 0.000 1.994 133 L HA 0.210 4.549 4.340 -0.000 0.000 0.208 133 L C 0.862 177.788 176.870 0.093 0.000 1.071 133 L CA 2.893 57.793 54.840 0.099 0.000 0.745 133 L CB 0.197 42.311 42.059 0.091 0.000 0.892 133 L HN 1.020 nan 8.230 nan 0.000 0.431 134 V N -1.209 118.757 119.914 0.087 0.000 2.789 134 V HA 0.549 4.669 4.120 -0.000 0.000 0.311 134 V C -1.630 174.508 176.094 0.073 0.000 1.073 134 V CA -0.803 61.542 62.300 0.075 0.000 0.921 134 V CB 1.813 33.675 31.823 0.066 0.000 1.009 134 V HN 0.295 nan 8.190 nan 0.000 0.426 135 D N 4.192 124.631 120.400 0.065 0.000 2.414 135 D HA 0.407 5.046 4.640 -0.000 0.000 0.232 135 D C 0.736 177.072 176.300 0.059 0.000 1.070 135 D CA -0.499 53.541 54.000 0.066 0.000 0.839 135 D CB 1.631 42.465 40.800 0.058 0.000 1.079 135 D HN 0.791 nan 8.370 nan 0.000 0.521 136 R N 3.009 123.551 120.500 0.070 0.000 2.480 136 R HA 0.469 4.809 4.340 -0.000 0.000 0.277 136 R C 1.097 177.474 176.300 0.129 0.000 1.008 136 R CA -0.101 56.038 56.100 0.065 0.000 1.090 136 R CB -0.208 30.089 30.300 -0.005 0.000 1.234 136 R HN 0.407 nan 8.270 nan 0.000 0.549 137 G N 1.413 110.272 108.800 0.099 0.000 2.692 137 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.248 137 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.248 137 G C -0.230 174.784 174.900 0.190 0.000 1.340 137 G CA -0.039 45.084 45.100 0.037 0.000 0.896 137 G HN 0.659 nan 8.290 nan 0.000 0.570 138 H N -1.239 117.907 119.070 0.127 0.000 2.933 138 H HA -0.121 4.436 4.556 0.002 0.000 0.301 138 H C 1.127 176.473 175.328 0.030 0.000 1.280 138 H CA 1.187 57.304 56.048 0.116 0.000 1.155 138 H CB -1.159 28.761 29.762 0.263 0.000 1.379 138 H HN 0.692 nan 8.280 nan 0.000 0.419 139 R N 0.883 121.423 120.500 0.067 0.000 2.679 139 R HA 0.106 4.446 4.340 -0.000 0.000 0.268 139 R C 1.210 177.506 176.300 -0.007 0.000 1.044 139 R CA 0.218 56.329 56.100 0.017 0.000 1.105 139 R CB 0.572 30.875 30.300 0.004 0.000 0.989 139 R HN 0.583 nan 8.270 nan 0.000 0.447 140 E N 0.918 121.095 120.200 -0.037 0.000 2.676 140 E HA 0.259 4.608 4.350 -0.000 0.000 0.225 140 E C -0.353 176.225 176.600 -0.037 0.000 0.944 140 E CA 0.034 56.408 56.400 -0.043 0.000 1.156 140 E CB 0.689 30.343 29.700 -0.076 0.000 1.117 140 E HN 0.309 nan 8.360 nan 0.000 0.523 141 L N 0.102 121.306 121.223 -0.031 0.000 2.469 141 L HA 0.380 4.719 4.340 -0.000 0.000 0.256 141 L C -2.404 174.453 176.870 -0.021 0.000 1.006 141 L CA -2.130 52.693 54.840 -0.027 0.000 0.832 141 L CB 2.233 44.274 42.059 -0.031 0.000 1.421 141 L HN -0.230 nan 8.230 nan 0.000 0.410 142 P HA 0.118 nan 4.420 nan 0.000 0.271 142 P C -0.543 176.744 177.300 -0.021 0.000 1.535 142 P CA 0.356 63.444 63.100 -0.020 0.000 0.820 142 P CB -0.375 31.312 31.700 -0.020 0.000 1.606 143 I N 0.640 121.199 120.570 -0.019 0.000 2.488 143 I HA 0.402 4.571 4.170 -0.000 0.000 0.299 143 I C 0.820 176.928 176.117 -0.014 0.000 0.984 143 I CA -0.466 60.823 61.300 -0.018 0.000 1.250 143 I CB 1.034 39.024 38.000 -0.016 0.000 1.389 143 I HN -0.026 nan 8.210 nan 0.000 0.488 144 R N 2.643 123.132 120.500 -0.018 0.000 2.739 144 R HA 0.672 5.012 4.340 -0.000 0.000 0.271 144 R C -1.146 175.141 176.300 -0.022 0.000 1.010 144 R CA -0.942 55.148 56.100 -0.017 0.000 0.897 144 R CB 2.041 32.325 30.300 -0.027 0.000 1.236 144 R HN 0.702 nan 8.270 nan 0.000 0.466 145 A N 0.943 123.754 122.820 -0.014 0.000 2.309 145 A HA 0.309 4.629 4.320 -0.000 0.000 0.298 145 A C 0.382 177.910 177.584 -0.095 0.000 1.165 145 A CA -0.366 51.661 52.037 -0.017 0.000 0.821 145 A CB 0.326 19.343 19.000 0.029 0.000 1.102 145 A HN 0.637 nan 8.150 nan 0.000 0.500 146 D N 0.892 121.168 120.400 -0.206 0.000 2.162 146 D HA 0.030 4.670 4.640 -0.000 0.000 0.203 146 D C -0.513 175.350 176.300 -0.729 0.000 0.967 146 D CA 1.625 55.314 54.000 -0.518 0.000 0.840 146 D CB 0.060 40.433 40.800 -0.711 0.000 0.972 146 D HN 0.503 nan 8.370 nan 0.000 0.482 147 F N 0.245 120.248 119.950 0.088 0.000 2.529 147 F HA 0.414 4.941 4.527 -0.000 0.000 0.320 147 F C -0.115 175.721 175.800 0.061 0.000 1.118 147 F CA -1.080 56.959 58.000 0.065 0.000 0.915 147 F CB 2.054 41.083 39.000 0.049 0.000 1.161 147 F HN -0.432 nan 8.300 nan 0.000 0.445 148 V N 2.054 122.098 119.914 0.215 0.000 2.577 148 V HA 0.475 4.595 4.120 -0.000 0.000 0.303 148 V C 0.639 176.814 176.094 0.134 0.000 1.042 148 V CA -0.628 61.758 62.300 0.144 0.000 0.872 148 V CB 1.451 33.331 31.823 0.093 0.000 0.998 148 V HN 0.961 nan 8.190 nan 0.000 0.423 149 G N 3.131 112.003 108.800 0.121 0.000 2.414 149 G HA2 -0.039 3.921 3.960 -0.000 0.000 0.215 149 G HA3 -0.039 3.921 3.960 -0.000 0.000 0.215 149 G C 0.504 175.458 174.900 0.090 0.000 1.188 149 G CA 0.819 45.984 45.100 0.109 0.000 0.783 149 G HN 0.578 nan 8.290 nan 0.000 0.537 150 K N -0.042 120.405 120.400 0.079 0.000 2.543 150 K HA 0.167 4.487 4.320 -0.000 0.000 0.255 150 K C -1.681 174.952 176.600 0.054 0.000 0.934 150 K CA -0.746 55.579 56.287 0.063 0.000 0.810 150 K CB 1.283 33.818 32.500 0.059 0.000 1.315 150 K HN 0.022 nan 8.250 nan 0.000 0.433 151 N N 2.573 121.299 118.700 0.044 0.000 2.419 151 N HA 0.215 4.954 4.740 -0.000 0.000 0.264 151 N C -1.053 174.474 175.510 0.028 0.000 1.031 151 N CA -0.214 52.857 53.050 0.035 0.000 0.951 151 N CB 1.691 40.194 38.487 0.026 0.000 1.101 151 N HN 0.223 nan 8.380 nan 0.000 0.488 152 V N 4.835 124.766 119.914 0.028 0.000 2.304 152 V HA 0.285 4.405 4.120 -0.000 0.000 0.278 152 V C -2.182 173.924 176.094 0.021 0.000 1.018 152 V CA -1.777 60.536 62.300 0.023 0.000 0.814 152 V CB 1.449 33.287 31.823 0.024 0.000 1.021 152 V HN 0.451 nan 8.190 nan 0.000 0.440 153 P HA 0.262 nan 4.420 nan 0.000 0.271 153 P C 0.063 177.385 177.300 0.036 0.000 1.233 153 P CA 0.403 63.510 63.100 0.011 0.000 0.764 153 P CB 0.542 32.243 31.700 0.002 0.000 0.825 154 T N -0.507 114.099 114.554 0.085 0.000 2.888 154 T HA 0.727 5.077 4.350 -0.000 0.000 0.288 154 T C -0.174 174.682 174.700 0.259 0.000 1.063 154 T CA -0.804 61.374 62.100 0.131 0.000 1.010 154 T CB 1.242 70.177 68.868 0.111 0.000 1.214 154 T HN 0.261 nan 8.240 nan 0.000 0.533 155 S N -0.476 115.322 115.700 0.163 0.000 2.638 155 S HA 0.440 4.910 4.470 -0.000 0.000 0.298 155 S C 1.125 175.726 174.600 0.002 0.000 1.111 155 S CA -1.132 57.153 58.200 0.141 0.000 1.027 155 S CB 1.611 64.847 63.200 0.061 0.000 1.064 155 S HN 0.815 nan 8.310 nan 0.000 0.525 156 R N 1.089 121.539 120.500 -0.083 0.000 2.117 156 R HA -0.125 4.215 4.340 -0.000 0.000 0.243 156 R C 2.412 178.655 176.300 -0.096 0.000 1.143 156 R CA 1.909 57.879 56.100 -0.217 0.000 0.968 156 R CB -0.825 29.416 30.300 -0.099 0.000 0.863 156 R HN 0.878 nan 8.270 nan 0.000 0.444 157 S N 0.370 116.049 115.700 -0.035 0.000 2.461 157 S HA -0.041 4.429 4.470 -0.000 0.000 0.228 157 S C 0.634 175.232 174.600 -0.004 0.000 1.005 157 S CA 0.085 58.280 58.200 -0.008 0.000 0.942 157 S CB -0.028 63.176 63.200 0.007 0.000 0.776 157 S HN 0.267 nan 8.310 nan 0.000 0.514 158 E N 0.620 120.811 120.200 -0.015 0.000 2.410 158 E HA 0.442 4.792 4.350 -0.000 0.000 0.255 158 E C -1.053 175.526 176.600 -0.036 0.000 1.194 158 E CA -0.229 56.168 56.400 -0.006 0.000 0.955 158 E CB 0.812 30.508 29.700 -0.008 0.000 0.988 158 E HN 0.086 nan 8.360 nan 0.000 0.461 159 V N 1.449 121.367 119.914 0.007 0.000 2.808 159 V HA 0.211 4.331 4.120 -0.000 0.000 0.308 159 V C -0.687 175.419 176.094 0.019 0.000 1.099 159 V CA -0.863 61.418 62.300 -0.032 0.000 0.920 159 V CB 2.178 34.000 31.823 -0.002 0.000 1.014 159 V HN 0.351 nan 8.190 nan 0.000 0.425 160 V N 4.230 124.116 119.914 -0.046 0.000 2.398 160 V HA 0.483 4.603 4.120 -0.000 0.000 0.286 160 V C -0.076 176.029 176.094 0.017 0.000 1.026 160 V CA -0.756 61.555 62.300 0.019 0.000 0.868 160 V CB 1.650 33.466 31.823 -0.010 0.000 0.982 160 V HN 0.789 nan 8.190 nan 0.000 0.443 161 K N 3.734 124.178 120.400 0.074 0.000 2.307 161 K HA 0.642 4.961 4.320 -0.000 0.000 0.263 161 K C -1.206 175.439 176.600 0.075 0.000 0.973 161 K CA -0.571 55.726 56.287 0.016 0.000 0.846 161 K CB 2.226 34.676 32.500 -0.083 0.000 1.100 161 K HN 0.435 nan 8.250 nan 0.000 0.438 162 V N 4.287 124.226 119.914 0.042 0.000 2.370 162 V HA 0.267 4.386 4.120 -0.000 0.000 0.279 162 V C -0.358 175.761 176.094 0.042 0.000 1.029 162 V CA -0.650 61.685 62.300 0.058 0.000 0.870 162 V CB 1.260 33.116 31.823 0.055 0.000 0.984 162 V HN 0.641 nan 8.190 nan 0.000 0.451 163 K N 3.998 124.436 120.400 0.063 0.000 2.221 163 K HA 0.795 5.114 4.320 -0.000 0.000 0.258 163 K C -1.032 175.599 176.600 0.051 0.000 0.944 163 K CA -0.651 55.667 56.287 0.050 0.000 0.823 163 K CB 2.353 34.894 32.500 0.068 0.000 1.113 163 K HN 0.574 nan 8.250 nan 0.000 0.431 164 V N -0.689 119.247 119.914 0.037 0.000 2.841 164 V HA 0.311 4.431 4.120 -0.000 0.000 0.310 164 V C 1.067 177.180 176.094 0.031 0.000 1.090 164 V CA -0.894 61.430 62.300 0.039 0.000 0.930 164 V CB 1.917 33.761 31.823 0.035 0.000 1.014 164 V HN 0.685 nan 8.190 nan 0.000 0.425 165 E N 2.168 122.389 120.200 0.036 0.000 2.082 165 E HA -0.302 4.047 4.350 -0.000 0.000 0.215 165 E C 1.736 178.346 176.600 0.017 0.000 1.048 165 E CA 2.681 59.098 56.400 0.028 0.000 0.869 165 E CB -0.045 29.675 29.700 0.032 0.000 0.773 165 E HN 1.024 nan 8.360 nan 0.000 0.466 166 E N -0.333 119.875 120.200 0.014 0.000 2.273 166 E HA -0.142 4.207 4.350 -0.000 0.000 0.198 166 E C 1.965 178.567 176.600 0.003 0.000 1.002 166 E CA 1.127 57.530 56.400 0.005 0.000 0.828 166 E CB 0.020 29.723 29.700 0.005 0.000 0.747 166 E HN 0.112 nan 8.360 nan 0.000 0.491 167 V N -0.069 119.848 119.914 0.005 0.000 3.219 167 V HA 0.006 4.125 4.120 -0.000 0.000 0.240 167 V C 0.786 176.878 176.094 -0.003 0.000 1.222 167 V CA 0.831 63.130 62.300 -0.002 0.000 1.181 167 V CB 0.335 32.153 31.823 -0.008 0.000 0.941 167 V HN 0.137 nan 8.190 nan 0.000 0.471 168 D N 0.134 120.537 120.400 0.005 0.000 2.398 168 D HA 0.226 4.865 4.640 -0.000 0.000 0.210 168 D C 1.721 178.029 176.300 0.014 0.000 1.094 168 D CA 1.068 55.072 54.000 0.007 0.000 0.839 168 D CB 1.273 42.080 40.800 0.013 0.000 0.963 168 D HN 0.482 nan 8.370 nan 0.000 0.506 169 G N 2.196 111.005 108.800 0.014 0.000 2.184 169 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.264 169 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.264 169 G C 0.218 175.132 174.900 0.024 0.000 0.975 169 G CA 0.710 45.819 45.100 0.016 0.000 0.642 169 G HN 0.466 nan 8.290 nan 0.000 0.536 170 E N -0.046 120.172 120.200 0.031 0.000 2.363 170 E HA 0.413 4.763 4.350 -0.000 0.000 0.281 170 E C -2.002 174.629 176.600 0.050 0.000 0.953 170 E CA -0.856 55.567 56.400 0.040 0.000 0.778 170 E CB 1.080 30.804 29.700 0.040 0.000 1.220 170 E HN -0.043 nan 8.360 nan 0.000 0.431 171 D N 3.312 123.746 120.400 0.058 0.000 2.380 171 D HA 0.379 5.019 4.640 -0.000 0.000 0.230 171 D C -0.530 175.817 176.300 0.078 0.000 1.154 171 D CA 0.100 54.142 54.000 0.069 0.000 0.859 171 D CB 0.759 41.605 40.800 0.077 0.000 1.045 171 D HN 0.333 nan 8.370 nan 0.000 0.495 172 R N 1.221 121.773 120.500 0.087 0.000 2.664 172 R HA 0.503 4.843 4.340 -0.000 0.000 0.266 172 R C -2.072 174.301 176.300 0.121 0.000 1.046 172 R CA -0.695 55.468 56.100 0.106 0.000 0.885 172 R CB 1.396 31.766 30.300 0.117 0.000 1.254 172 R HN 0.107 nan 8.270 nan 0.000 0.465 173 V N 2.973 122.965 119.914 0.130 0.000 2.407 173 V HA 0.411 4.531 4.120 -0.000 0.000 0.291 173 V C -0.739 175.457 176.094 0.171 0.000 1.018 173 V CA -0.610 61.770 62.300 0.133 0.000 0.842 173 V CB 1.618 33.501 31.823 0.100 0.000 0.996 173 V HN 0.745 nan 8.190 nan 0.000 0.426 174 E N 3.716 124.060 120.200 0.239 0.000 2.195 174 E HA 0.591 4.941 4.350 -0.000 0.000 0.271 174 E C -1.252 175.501 176.600 0.255 0.000 0.923 174 E CA -1.004 55.584 56.400 0.314 0.000 0.790 174 E CB 2.896 33.014 29.700 0.696 0.000 1.155 174 E HN 0.419 nan 8.360 nan 0.000 0.402 175 L N 3.072 124.284 121.223 -0.017 0.000 2.296 175 L HA 0.497 4.837 4.340 -0.000 0.000 0.286 175 L C -1.763 174.980 176.870 -0.211 0.000 1.023 175 L CA -0.185 54.627 54.840 -0.048 0.000 0.812 175 L CB 0.267 42.235 42.059 -0.150 0.000 1.223 175 L HN 0.518 nan 8.230 nan 0.000 0.421 176 W N 3.392 124.592 121.300 -0.166 0.000 2.894 176 W HA 0.761 5.421 4.660 -0.001 0.000 0.345 176 W C -0.471 175.990 176.519 -0.096 0.000 1.152 176 W CA -0.478 56.790 57.345 -0.128 0.000 1.089 176 W CB 1.245 30.683 29.460 -0.037 0.000 1.454 176 W HN 0.556 nan 8.180 nan 0.000 0.589 177 E N 0.930 121.232 120.200 0.170 0.000 2.390 177 E HA 0.458 4.807 4.350 -0.000 0.000 0.280 177 E C -0.972 175.690 176.600 0.103 0.000 0.992 177 E CA -0.763 55.689 56.400 0.086 0.000 0.790 177 E CB 1.663 31.368 29.700 0.008 0.000 1.248 177 E HN 0.213 nan 8.360 nan 0.000 0.447 178 R N 0.000 120.543 120.500 0.072 0.000 2.786 178 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 178 R CA 0.000 56.140 56.100 0.067 0.000 0.921 178 R CB 0.000 30.336 30.300 0.059 0.000 0.687 178 R HN 0.000 nan 8.270 nan 0.000 0.535