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 3h07_1_B DATA FIRST_RESID 6 DATA SEQUENCE LSDFGTPVER VERAIDALRN GRGVMVLDDE SRENEGDMVF AAEAMTLEQM DATA SEQUENCE ALTIRHGSGI VCLCITDERR QQLDLPMMVT HNSSXXXTAF TVTIEAAEGV DATA SEQUENCE TTGVSAADRL TTIRKAIADN AKPADLNRPG HVFPLRGQPG GVLSRRGHTE DATA SEQUENCE ASIDLATLAG YKPAGVLCEL TNDDGSMAHA PEVIAFAKLH DMPVVTIDDL DATA SEQUENCE AAYLQS 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 6 L HA 0.000 nan 4.340 nan 0.000 0.249 6 L C 0.000 177.015 176.870 0.241 0.000 1.165 6 L CA 0.000 54.980 54.840 0.234 0.000 0.813 6 L CB 0.000 42.132 42.059 0.122 0.000 0.961 7 S N -0.302 115.463 115.700 0.108 0.000 2.453 7 S HA -0.088 4.383 4.470 0.001 0.000 0.231 7 S C 1.123 175.725 174.600 0.003 0.000 1.005 7 S CA 1.213 59.448 58.200 0.059 0.000 0.949 7 S CB -0.065 63.150 63.200 0.024 0.000 0.774 7 S HN 0.455 nan 8.310 nan 0.000 0.510 8 D N 1.121 121.469 120.400 -0.087 0.000 2.190 8 D HA -0.117 4.524 4.640 0.001 0.000 0.200 8 D C 0.956 177.026 176.300 -0.384 0.000 0.992 8 D CA 1.184 55.006 54.000 -0.296 0.000 0.854 8 D CB -0.228 40.270 40.800 -0.504 0.000 0.936 8 D HN 0.458 nan 8.370 nan 0.000 0.462 9 F N -0.514 119.430 119.950 -0.010 0.000 2.789 9 F HA 0.347 4.875 4.527 0.001 0.000 0.300 9 F C 1.624 177.417 175.800 -0.012 0.000 1.132 9 F CA 0.498 58.491 58.000 -0.011 0.000 1.404 9 F CB 0.276 39.267 39.000 -0.014 0.000 1.114 9 F HN 0.010 nan 8.300 nan 0.000 0.584 10 G N -0.045 108.826 108.800 0.119 0.000 2.343 10 G HA2 0.068 4.028 3.960 0.001 0.000 0.562 10 G HA3 0.068 4.028 3.960 0.001 0.000 0.562 10 G C -0.330 174.611 174.900 0.068 0.000 1.269 10 G CA -0.722 44.422 45.100 0.073 0.000 1.011 10 G HN 0.268 nan 8.290 nan 0.000 0.498 11 T N -1.052 113.532 114.554 0.049 0.000 2.788 11 T HA 0.595 4.946 4.350 0.001 0.000 0.287 11 T C -0.925 173.801 174.700 0.044 0.000 1.007 11 T CA -0.276 61.850 62.100 0.044 0.000 1.005 11 T CB 1.575 70.467 68.868 0.039 0.000 1.012 11 T HN 0.286 nan 8.240 nan 0.000 0.530 12 P HA -0.157 nan 4.420 nan 0.000 0.216 12 P C 1.927 179.256 177.300 0.049 0.000 1.157 12 P CA 1.593 64.715 63.100 0.036 0.000 0.880 12 P CB -0.444 31.280 31.700 0.040 0.000 0.791 13 V N -1.841 118.123 119.914 0.084 0.000 2.358 13 V HA -0.217 3.904 4.120 0.001 0.000 0.246 13 V C 1.966 178.097 176.094 0.063 0.000 1.047 13 V CA 1.796 64.179 62.300 0.138 0.000 1.035 13 V CB -1.749 30.173 31.823 0.165 0.000 0.658 13 V HN 0.079 nan 8.190 nan 0.000 0.452 14 E N 0.160 120.388 120.200 0.047 0.000 2.204 14 E HA -0.135 4.215 4.350 0.001 0.000 0.194 14 E C 2.425 179.031 176.600 0.010 0.000 0.989 14 E CA 0.979 57.398 56.400 0.031 0.000 0.824 14 E CB -0.158 29.566 29.700 0.040 0.000 0.756 14 E HN 0.590 nan 8.360 nan 0.000 0.477 15 R N 0.108 120.609 120.500 0.002 0.000 2.090 15 R HA -0.067 4.274 4.340 0.001 0.000 0.228 15 R C 2.299 178.542 176.300 -0.094 0.000 1.110 15 R CA 0.880 56.970 56.100 -0.017 0.000 0.973 15 R CB 0.020 30.311 30.300 -0.016 0.000 0.869 15 R HN 0.046 nan 8.270 nan 0.000 0.440 16 V N 0.868 120.678 119.914 -0.174 0.000 2.407 16 V HA -0.151 3.970 4.120 0.001 0.000 0.245 16 V C 1.845 177.742 176.094 -0.328 0.000 1.041 16 V CA 1.561 63.656 62.300 -0.342 0.000 1.040 16 V CB -0.322 31.080 31.823 -0.702 0.000 0.671 16 V HN 0.309 nan 8.190 nan 0.000 0.455 17 E N 0.064 120.119 120.200 -0.242 0.000 2.153 17 E HA -0.223 4.128 4.350 0.001 0.000 0.194 17 E C 2.427 178.991 176.600 -0.060 0.000 0.988 17 E CA 1.152 57.482 56.400 -0.115 0.000 0.811 17 E CB -0.114 29.581 29.700 -0.008 0.000 0.746 17 E HN 0.508 nan 8.360 nan 0.000 0.466 18 R N -0.021 120.452 120.500 -0.044 0.000 2.161 18 R HA 0.062 4.403 4.340 0.001 0.000 0.213 18 R C 2.230 178.521 176.300 -0.015 0.000 1.055 18 R CA 0.766 56.862 56.100 -0.007 0.000 0.996 18 R CB -0.001 30.316 30.300 0.028 0.000 0.901 18 R HN 0.068 nan 8.270 nan 0.000 0.456 19 A N 1.280 124.068 122.820 -0.052 0.000 1.873 19 A HA -0.128 4.193 4.320 0.001 0.000 0.215 19 A C 2.080 179.643 177.584 -0.035 0.000 1.186 19 A CA 1.117 53.120 52.037 -0.058 0.000 0.616 19 A CB -0.469 18.472 19.000 -0.098 0.000 0.823 19 A HN 0.155 nan 8.150 nan 0.000 0.442 20 I N 0.047 120.585 120.570 -0.054 0.000 2.194 20 I HA -0.296 3.875 4.170 0.001 0.000 0.246 20 I C 1.903 178.033 176.117 0.021 0.000 1.093 20 I CA 1.713 63.002 61.300 -0.018 0.000 1.355 20 I CB -0.438 37.533 38.000 -0.048 0.000 1.046 20 I HN 0.266 nan 8.210 nan 0.000 0.413 21 D N 0.799 121.206 120.400 0.012 0.000 2.117 21 D HA -0.112 4.528 4.640 0.001 0.000 0.198 21 D C 2.273 178.604 176.300 0.050 0.000 0.982 21 D CA 1.453 55.471 54.000 0.030 0.000 0.828 21 D CB -0.257 40.556 40.800 0.022 0.000 0.967 21 D HN 0.331 nan 8.370 nan 0.000 0.464 22 A N 0.795 123.640 122.820 0.043 0.000 1.892 22 A HA -0.192 4.129 4.320 0.001 0.000 0.218 22 A C 2.382 180.019 177.584 0.088 0.000 1.188 22 A CA 1.242 53.311 52.037 0.055 0.000 0.631 22 A CB -0.910 18.107 19.000 0.029 0.000 0.822 22 A HN 0.234 nan 8.150 nan 0.000 0.447 23 L N -1.437 119.845 121.223 0.099 0.000 2.027 23 L HA -0.178 4.163 4.340 0.001 0.000 0.206 23 L C 2.842 179.892 176.870 0.300 0.000 1.074 23 L CA 1.484 56.428 54.840 0.173 0.000 0.745 23 L CB -0.520 41.651 42.059 0.188 0.000 0.898 23 L HN 0.357 nan 8.230 nan 0.000 0.433 24 R N 0.126 120.766 120.500 0.233 0.000 2.154 24 R HA -0.154 4.187 4.340 0.001 0.000 0.248 24 R C 1.022 177.429 176.300 0.179 0.000 1.155 24 R CA 1.175 57.378 56.100 0.172 0.000 0.979 24 R CB -0.344 29.981 30.300 0.042 0.000 0.869 24 R HN 0.434 nan 8.270 nan 0.000 0.452 25 N N -0.172 118.616 118.700 0.147 0.000 2.320 25 N HA 0.053 4.793 4.740 0.001 0.000 0.237 25 N C 0.201 175.789 175.510 0.129 0.000 1.129 25 N CA 0.646 53.766 53.050 0.117 0.000 0.854 25 N CB 1.365 39.900 38.487 0.081 0.000 1.083 25 N HN 0.348 nan 8.380 nan 0.000 0.504 26 G N 1.494 110.397 108.800 0.171 0.000 2.249 26 G HA2 -0.319 3.642 3.960 0.001 0.000 0.273 26 G HA3 -0.319 3.642 3.960 0.001 0.000 0.273 26 G C 0.157 175.145 174.900 0.146 0.000 1.036 26 G CA 0.260 45.442 45.100 0.136 0.000 0.824 26 G HN 0.359 nan 8.290 nan 0.000 0.504 27 R N -0.755 119.843 120.500 0.163 0.000 2.875 27 R HA 0.677 5.018 4.340 0.001 0.000 0.251 27 R C 0.831 177.257 176.300 0.209 0.000 1.123 27 R CA -0.349 55.869 56.100 0.197 0.000 1.064 27 R CB 1.041 31.418 30.300 0.128 0.000 1.205 27 R HN 0.259 nan 8.270 nan 0.000 0.503 28 G N -0.019 108.880 108.800 0.164 0.000 2.502 28 G HA2 0.485 4.445 3.960 0.001 0.000 0.305 28 G HA3 0.485 4.445 3.960 0.001 0.000 0.305 28 G C -0.565 174.172 174.900 -0.272 0.000 1.190 28 G CA -0.460 44.387 45.100 -0.422 0.000 0.933 28 G HN 0.397 nan 8.290 nan 0.000 0.503 29 V N -1.679 118.012 119.914 -0.372 0.000 3.040 29 V HA 0.746 4.867 4.120 0.001 0.000 0.312 29 V C -0.457 175.509 176.094 -0.213 0.000 1.115 29 V CA -1.388 60.788 62.300 -0.206 0.000 0.998 29 V CB 2.208 33.940 31.823 -0.151 0.000 1.042 29 V HN 0.555 nan 8.190 nan 0.000 0.433 30 M N 3.305 122.817 119.600 -0.148 0.000 2.055 30 M HA 0.476 4.957 4.480 0.001 0.000 0.347 30 M C -0.656 175.569 176.300 -0.125 0.000 1.123 30 M CA -0.476 54.749 55.300 -0.124 0.000 1.035 30 M CB 0.901 33.445 32.600 -0.094 0.000 1.484 30 M HN 0.596 nan 8.290 nan 0.000 0.428 31 V N 5.443 125.316 119.914 -0.068 0.000 2.385 31 V HA 0.300 4.421 4.120 0.001 0.000 0.269 31 V C -0.209 175.903 176.094 0.030 0.000 1.043 31 V CA -0.700 61.579 62.300 -0.036 0.000 0.906 31 V CB 1.311 33.140 31.823 0.010 0.000 0.995 31 V HN 0.666 nan 8.190 nan 0.000 0.467 32 L N 4.790 125.977 121.223 -0.060 0.000 2.287 32 L HA 0.573 4.913 4.340 0.001 0.000 0.287 32 L C -0.151 176.657 176.870 -0.103 0.000 1.022 32 L CA -0.027 54.796 54.840 -0.028 0.000 0.814 32 L CB 1.447 43.463 42.059 -0.072 0.000 1.217 32 L HN 0.568 nan 8.230 nan 0.000 0.420 33 D N 3.166 123.514 120.400 -0.086 0.000 2.339 33 D HA 0.103 4.744 4.640 0.001 0.000 0.256 33 D C -0.156 176.120 176.300 -0.039 0.000 1.214 33 D CA 0.122 54.056 54.000 -0.110 0.000 0.877 33 D CB 1.013 41.785 40.800 -0.047 0.000 1.111 33 D HN 0.703 nan 8.370 nan 0.000 0.478 34 D N 1.613 121.982 120.400 -0.052 0.000 2.501 34 D HA 0.033 4.674 4.640 0.001 0.000 0.224 34 D C 0.407 176.692 176.300 -0.025 0.000 1.202 34 D CA -0.004 53.978 54.000 -0.030 0.000 0.829 34 D CB 0.066 40.846 40.800 -0.034 0.000 1.023 34 D HN 0.447 nan 8.370 nan 0.000 0.499 35 E N -0.356 119.826 120.200 -0.030 0.000 2.541 35 E HA 0.167 4.517 4.350 0.001 0.000 0.219 35 E C 0.069 176.660 176.600 -0.015 0.000 0.922 35 E CA -0.123 56.263 56.400 -0.023 0.000 1.095 35 E CB 0.849 30.531 29.700 -0.030 0.000 1.112 35 E HN 0.009 nan 8.360 nan 0.000 0.516 36 S N 0.717 116.411 115.700 -0.011 0.000 2.681 36 S HA 0.210 4.681 4.470 0.001 0.000 0.270 36 S C 0.947 175.551 174.600 0.006 0.000 1.209 36 S CA -0.550 57.650 58.200 -0.001 0.000 0.988 36 S CB 1.771 64.974 63.200 0.006 0.000 1.006 36 S HN 0.129 nan 8.310 nan 0.000 0.558 37 R N 0.306 120.810 120.500 0.007 0.000 2.092 37 R HA -0.028 4.313 4.340 0.001 0.000 0.231 37 R C -0.473 175.835 176.300 0.014 0.000 1.119 37 R CA 1.262 57.367 56.100 0.009 0.000 0.970 37 R CB 0.047 30.351 30.300 0.007 0.000 0.864 37 R HN 0.467 nan 8.270 nan 0.000 0.440 38 E N 1.326 121.536 120.200 0.017 0.000 2.055 38 E HA 0.185 4.536 4.350 0.001 0.000 0.274 38 E C -1.324 175.296 176.600 0.033 0.000 0.949 38 E CA -0.447 55.967 56.400 0.022 0.000 0.775 38 E CB 1.142 30.852 29.700 0.017 0.000 1.097 38 E HN 0.165 nan 8.360 nan 0.000 0.404 39 N N 2.599 121.321 118.700 0.037 0.000 2.513 39 N HA 0.166 4.907 4.740 0.001 0.000 0.268 39 N C -0.491 175.052 175.510 0.056 0.000 1.180 39 N CA 0.121 53.198 53.050 0.045 0.000 0.948 39 N CB 0.724 39.235 38.487 0.041 0.000 1.083 39 N HN 0.450 nan 8.380 nan 0.000 0.455 40 E N -0.189 120.063 120.200 0.087 0.000 2.321 40 E HA 0.547 4.897 4.350 0.001 0.000 0.278 40 E C -1.156 175.515 176.600 0.119 0.000 0.902 40 E CA -0.855 55.585 56.400 0.067 0.000 0.758 40 E CB 1.412 31.140 29.700 0.046 0.000 1.213 40 E HN 0.608 nan 8.360 nan 0.000 0.426 41 G N 2.810 111.613 108.800 0.004 0.000 2.417 41 G HA2 0.502 4.463 3.960 0.001 0.000 0.320 41 G HA3 0.502 4.463 3.960 0.001 0.000 0.320 41 G C -1.117 173.705 174.900 -0.131 0.000 1.204 41 G CA -0.405 44.689 45.100 -0.009 0.000 0.923 41 G HN 0.403 nan 8.290 nan 0.000 0.466 42 D N 1.514 121.842 120.400 -0.120 0.000 2.481 42 D HA 0.383 5.023 4.640 0.001 0.000 0.244 42 D C 0.257 176.473 176.300 -0.140 0.000 1.057 42 D CA -0.347 53.538 54.000 -0.192 0.000 0.848 42 D CB 1.925 42.562 40.800 -0.272 0.000 1.388 42 D HN 0.233 nan 8.370 nan 0.000 0.475 43 M N 1.201 120.708 119.600 -0.154 0.000 2.219 43 M HA 0.302 4.782 4.480 0.001 0.000 0.353 43 M C -0.605 175.574 176.300 -0.201 0.000 1.304 43 M CA -0.075 55.122 55.300 -0.172 0.000 1.115 43 M CB 0.748 33.318 32.600 -0.050 0.000 1.664 43 M HN -0.023 nan 8.290 nan 0.000 0.459 44 V N 4.739 124.410 119.914 -0.405 0.000 2.638 44 V HA 0.596 4.716 4.120 0.001 0.000 0.306 44 V C -0.966 174.778 176.094 -0.583 0.000 1.052 44 V CA -0.626 61.490 62.300 -0.308 0.000 0.885 44 V CB 1.849 33.580 31.823 -0.153 0.000 0.999 44 V HN 0.628 nan 8.190 nan 0.000 0.424 45 F N 1.677 121.615 119.950 -0.020 0.000 2.588 45 F HA 0.801 5.328 4.527 0.001 0.000 0.314 45 F C 0.498 176.246 175.800 -0.087 0.000 1.069 45 F CA -0.908 57.062 58.000 -0.049 0.000 0.931 45 F CB 1.802 40.772 39.000 -0.050 0.000 1.260 45 F HN 0.550 nan 8.300 nan 0.000 0.465 46 A N 0.905 123.736 122.820 0.018 0.000 2.409 46 A HA 0.573 4.893 4.320 0.001 0.000 0.262 46 A C 0.945 178.427 177.584 -0.169 0.000 1.113 46 A CA 0.256 52.191 52.037 -0.171 0.000 0.790 46 A CB 0.298 18.925 19.000 -0.623 0.000 1.046 46 A HN 1.052 nan 8.150 nan 0.000 0.496 47 A N 1.687 124.446 122.820 -0.102 0.000 1.877 47 A HA -0.142 4.178 4.320 0.001 0.000 0.216 47 A C 1.844 179.366 177.584 -0.103 0.000 1.186 47 A CA 1.811 53.810 52.037 -0.063 0.000 0.620 47 A CB -0.642 18.347 19.000 -0.017 0.000 0.822 47 A HN 0.958 nan 8.150 nan 0.000 0.443 48 E N -0.440 119.685 120.200 -0.125 0.000 2.267 48 E HA -0.109 4.242 4.350 0.001 0.000 0.197 48 E C 1.578 178.096 176.600 -0.138 0.000 0.998 48 E CA 1.002 57.354 56.400 -0.081 0.000 0.830 48 E CB -0.162 29.561 29.700 0.039 0.000 0.751 48 E HN 0.562 nan 8.360 nan 0.000 0.491 49 A N 0.103 122.734 122.820 -0.314 0.000 2.343 49 A HA 0.218 4.539 4.320 0.001 0.000 0.223 49 A C 0.943 178.443 177.584 -0.140 0.000 1.214 49 A CA -0.417 51.477 52.037 -0.239 0.000 0.900 49 A CB 0.005 18.726 19.000 -0.466 0.000 0.942 49 A HN 0.293 nan 8.150 nan 0.000 0.507 50 M N 2.414 121.925 119.600 -0.148 0.000 2.228 50 M HA 0.223 4.704 4.480 0.001 0.000 0.351 50 M C 0.553 176.743 176.300 -0.183 0.000 1.233 50 M CA 0.224 55.402 55.300 -0.203 0.000 1.129 50 M CB 0.738 33.196 32.600 -0.235 0.000 1.604 50 M HN 0.444 nan 8.290 nan 0.000 0.457 51 T N 1.651 116.078 114.554 -0.212 0.000 2.897 51 T HA 0.260 4.611 4.350 0.001 0.000 0.278 51 T C 0.728 175.332 174.700 -0.161 0.000 0.981 51 T CA -1.052 60.962 62.100 -0.143 0.000 0.973 51 T CB 1.131 69.941 68.868 -0.097 0.000 1.092 51 T HN 0.743 nan 8.240 nan 0.000 0.543 52 L N 0.757 121.920 121.223 -0.100 0.000 2.017 52 L HA 0.034 4.374 4.340 0.001 0.000 0.208 52 L C 2.391 179.212 176.870 -0.082 0.000 1.073 52 L CA 1.957 56.748 54.840 -0.082 0.000 0.745 52 L CB -1.247 40.781 42.059 -0.051 0.000 0.894 52 L HN 0.809 nan 8.230 nan 0.000 0.432 53 E N -0.433 119.727 120.200 -0.066 0.000 2.110 53 E HA -0.227 4.124 4.350 0.001 0.000 0.193 53 E C 2.206 178.770 176.600 -0.060 0.000 0.988 53 E CA 1.436 57.813 56.400 -0.038 0.000 0.804 53 E CB -0.292 29.403 29.700 -0.009 0.000 0.745 53 E HN 0.635 nan 8.360 nan 0.000 0.458 54 Q N -0.527 119.177 119.800 -0.160 0.000 2.124 54 Q HA -0.135 4.206 4.340 0.001 0.000 0.202 54 Q C 2.064 177.877 176.000 -0.312 0.000 0.977 54 Q CA 1.390 56.994 55.803 -0.331 0.000 0.850 54 Q CB -0.149 28.114 28.738 -0.791 0.000 0.901 54 Q HN 0.244 nan 8.270 nan 0.000 0.429 55 M N 0.602 120.057 119.600 -0.241 0.000 2.156 55 M HA -0.020 4.460 4.480 0.001 0.000 0.264 55 M C 1.970 178.240 176.300 -0.052 0.000 1.067 55 M CA 1.713 56.928 55.300 -0.142 0.000 1.131 55 M CB -0.505 32.026 32.600 -0.114 0.000 1.368 55 M HN 0.126 nan 8.290 nan 0.000 0.416 56 A N 0.200 122.995 122.820 -0.042 0.000 1.892 56 A HA -0.188 4.132 4.320 0.001 0.000 0.218 56 A C 2.195 179.793 177.584 0.023 0.000 1.188 56 A CA 2.062 54.093 52.037 -0.011 0.000 0.631 56 A CB -1.365 17.629 19.000 -0.010 0.000 0.822 56 A HN 0.576 nan 8.150 nan 0.000 0.447 57 L N -0.347 120.916 121.223 0.066 0.000 2.042 57 L HA -0.150 4.191 4.340 0.001 0.000 0.210 57 L C 2.570 179.563 176.870 0.205 0.000 1.076 57 L CA 2.739 57.689 54.840 0.183 0.000 0.749 57 L CB -0.801 41.405 42.059 0.246 0.000 0.893 57 L HN 0.407 nan 8.230 nan 0.000 0.432 58 T N -0.452 114.195 114.554 0.155 0.000 2.821 58 T HA -0.106 4.245 4.350 0.001 0.000 0.267 58 T C 1.926 176.675 174.700 0.082 0.000 1.046 58 T CA 1.798 63.992 62.100 0.156 0.000 1.139 58 T CB -0.257 68.710 68.868 0.164 0.000 0.871 58 T HN 0.295 nan 8.240 nan 0.000 0.454 59 I N 0.489 121.086 120.570 0.045 0.000 2.286 59 I HA -0.103 4.068 4.170 0.001 0.000 0.245 59 I C 2.901 179.007 176.117 -0.017 0.000 1.104 59 I CA 0.941 62.252 61.300 0.018 0.000 1.397 59 I CB -0.329 37.676 38.000 0.007 0.000 1.072 59 I HN 0.070 nan 8.210 nan 0.000 0.417 60 R N 0.707 121.174 120.500 -0.055 0.000 2.070 60 R HA -0.177 4.164 4.340 0.001 0.000 0.233 60 R C 1.910 178.060 176.300 -0.250 0.000 1.137 60 R CA 1.729 57.719 56.100 -0.183 0.000 0.945 60 R CB -0.341 29.787 30.300 -0.287 0.000 0.845 60 R HN 0.457 nan 8.270 nan 0.000 0.430 61 H N -1.331 117.764 119.070 0.043 0.000 2.551 61 H HA 0.234 4.790 4.556 0.001 0.000 0.271 61 H C 0.821 176.088 175.328 -0.101 0.000 0.984 61 H CA 0.557 56.601 56.048 -0.007 0.000 1.164 61 H CB 0.531 30.305 29.762 0.020 0.000 1.437 61 H HN 0.268 nan 8.280 nan 0.000 0.550 62 G N 0.064 108.877 108.800 0.022 0.000 2.795 62 G HA2 0.182 4.143 3.960 0.001 0.000 0.267 62 G HA3 0.182 4.143 3.960 0.001 0.000 0.267 62 G C 1.087 175.971 174.900 -0.027 0.000 1.362 62 G CA 0.140 45.222 45.100 -0.031 0.000 1.048 62 G HN 0.221 nan 8.290 nan 0.000 0.547 63 S N -1.834 113.844 115.700 -0.037 0.000 2.419 63 S HA 0.182 4.653 4.470 0.001 0.000 0.233 63 S C 2.025 176.617 174.600 -0.013 0.000 1.016 63 S CA 1.454 59.634 58.200 -0.033 0.000 0.974 63 S CB -0.320 62.850 63.200 -0.050 0.000 0.786 63 S HN 2.431 nan 8.310 nan 0.000 0.492 64 G N 0.996 109.802 108.800 0.011 0.000 2.225 64 G HA2 -0.242 3.718 3.960 0.001 0.000 0.254 64 G HA3 -0.242 3.718 3.960 0.001 0.000 0.254 64 G C 0.132 175.086 174.900 0.090 0.000 0.988 64 G CA 0.175 45.302 45.100 0.045 0.000 0.625 64 G HN 0.626 nan 8.290 nan 0.000 0.527 65 I N 2.354 122.942 120.570 0.030 0.000 2.227 65 I HA 0.299 4.469 4.170 0.001 0.000 0.297 65 I C 0.469 176.656 176.117 0.116 0.000 1.173 65 I CA -0.470 60.814 61.300 -0.027 0.000 1.356 65 I CB 0.830 38.678 38.000 -0.252 0.000 1.485 65 I HN -0.085 nan 8.210 nan 0.000 0.604 66 V N 4.987 125.074 119.914 0.289 0.000 2.408 66 V HA 0.141 4.262 4.120 0.001 0.000 0.267 66 V C 0.255 176.546 176.094 0.327 0.000 1.047 66 V CA -0.339 62.103 62.300 0.238 0.000 0.937 66 V CB 0.760 32.689 31.823 0.177 0.000 0.999 66 V HN 0.696 nan 8.190 nan 0.000 0.472 67 C N 6.026 125.458 119.300 0.219 0.000 2.376 67 C HA 0.619 5.080 4.460 0.001 0.000 0.335 67 C C 0.058 175.120 174.990 0.120 0.000 1.229 67 C CA -0.765 58.378 59.018 0.209 0.000 1.867 67 C CB 1.131 28.936 27.740 0.109 0.000 2.319 67 C HN 0.756 nan 8.230 nan 0.000 0.515 68 L N 3.387 124.673 121.223 0.105 0.000 2.277 68 L HA 0.485 4.826 4.340 0.001 0.000 0.284 68 L C -0.481 176.412 176.870 0.039 0.000 1.028 68 L CA 0.037 54.913 54.840 0.060 0.000 0.835 68 L CB -0.035 42.052 42.059 0.046 0.000 1.215 68 L HN 0.825 nan 8.230 nan 0.000 0.425 69 C N 6.756 126.071 119.300 0.026 0.000 2.325 69 C HA 0.656 5.116 4.460 0.001 0.000 0.347 69 C C 0.357 175.355 174.990 0.014 0.000 1.263 69 C CA -0.875 58.148 59.018 0.009 0.000 1.806 69 C CB -1.143 26.599 27.740 0.003 0.000 2.405 69 C HN 0.789 nan 8.230 nan 0.000 0.537 70 I N 0.687 121.263 120.570 0.010 0.000 2.828 70 I HA 0.683 4.854 4.170 0.001 0.000 0.302 70 I C 0.305 176.429 176.117 0.011 0.000 1.101 70 I CA -0.385 60.924 61.300 0.015 0.000 1.031 70 I CB 1.905 39.915 38.000 0.017 0.000 1.231 70 I HN 0.576 nan 8.210 nan 0.000 0.427 71 T N -0.765 113.798 114.554 0.015 0.000 2.856 71 T HA 0.072 4.423 4.350 0.001 0.000 0.306 71 T C 0.637 175.344 174.700 0.012 0.000 1.062 71 T CA 0.449 62.557 62.100 0.013 0.000 1.083 71 T CB 1.152 70.030 68.868 0.017 0.000 0.984 71 T HN 0.872 nan 8.240 nan 0.000 0.542 72 D N 0.315 120.721 120.400 0.010 0.000 2.123 72 D HA -0.144 4.497 4.640 0.001 0.000 0.196 72 D C 1.986 178.293 176.300 0.012 0.000 0.992 72 D CA 1.576 55.582 54.000 0.010 0.000 0.833 72 D CB -0.046 40.759 40.800 0.008 0.000 0.954 72 D HN 0.765 nan 8.370 nan 0.000 0.455 73 E N -0.401 119.806 120.200 0.012 0.000 2.068 73 E HA -0.312 4.038 4.350 0.001 0.000 0.207 73 E C 2.191 178.799 176.600 0.013 0.000 1.032 73 E CA 1.262 57.669 56.400 0.012 0.000 0.839 73 E CB -0.108 29.601 29.700 0.013 0.000 0.758 73 E HN 0.094 nan 8.360 nan 0.000 0.457 74 R N 1.393 121.901 120.500 0.015 0.000 2.081 74 R HA -0.112 4.228 4.340 0.001 0.000 0.235 74 R C 2.167 178.476 176.300 0.014 0.000 1.131 74 R CA 1.829 57.938 56.100 0.015 0.000 0.960 74 R CB -0.441 29.869 30.300 0.017 0.000 0.856 74 R HN 0.050 nan 8.270 nan 0.000 0.436 75 R N -0.078 120.431 120.500 0.015 0.000 2.096 75 R HA -0.130 4.210 4.340 0.001 0.000 0.235 75 R C 2.032 178.341 176.300 0.015 0.000 1.127 75 R CA 1.940 58.050 56.100 0.016 0.000 0.968 75 R CB -0.121 30.189 30.300 0.017 0.000 0.861 75 R HN 0.370 nan 8.270 nan 0.000 0.440 76 Q N -0.144 119.664 119.800 0.013 0.000 2.187 76 Q HA -0.161 4.180 4.340 0.001 0.000 0.199 76 Q C 2.059 178.066 176.000 0.011 0.000 0.957 76 Q CA 1.440 57.250 55.803 0.012 0.000 0.857 76 Q CB 0.084 28.829 28.738 0.011 0.000 0.929 76 Q HN 0.416 nan 8.270 nan 0.000 0.453 77 Q N 0.540 120.347 119.800 0.011 0.000 2.152 77 Q HA -0.179 4.161 4.340 0.001 0.000 0.206 77 Q C 1.363 177.368 176.000 0.009 0.000 0.985 77 Q CA 1.257 57.066 55.803 0.010 0.000 0.863 77 Q CB 0.032 28.777 28.738 0.011 0.000 0.904 77 Q HN 0.383 nan 8.270 nan 0.000 0.422 78 L N 0.392 121.621 121.223 0.009 0.000 2.591 78 L HA 0.072 4.412 4.340 0.001 0.000 0.228 78 L C 0.234 177.109 176.870 0.008 0.000 1.133 78 L CA 0.093 54.937 54.840 0.008 0.000 0.880 78 L CB -0.057 42.007 42.059 0.008 0.000 1.033 78 L HN 0.284 nan 8.230 nan 0.000 0.450 79 D N 1.374 121.779 120.400 0.009 0.000 2.686 79 D HA -0.241 4.399 4.640 0.001 0.000 0.235 79 D C -0.304 176.003 176.300 0.011 0.000 1.160 79 D CA 0.573 54.579 54.000 0.010 0.000 0.645 79 D CB -0.973 39.831 40.800 0.007 0.000 1.039 79 D HN 0.230 nan 8.370 nan 0.000 0.423 80 L N 1.025 122.257 121.223 0.014 0.000 2.312 80 L HA 0.379 4.720 4.340 0.001 0.000 0.287 80 L C -1.432 175.453 176.870 0.025 0.000 1.091 80 L CA -1.647 53.204 54.840 0.019 0.000 0.846 80 L CB 0.534 42.607 42.059 0.023 0.000 1.219 80 L HN 0.076 nan 8.230 nan 0.000 0.439 81 P HA 0.083 nan 4.420 nan 0.000 0.272 81 P C -0.303 177.021 177.300 0.041 0.000 1.230 81 P CA -0.604 62.513 63.100 0.029 0.000 0.788 81 P CB 0.664 32.379 31.700 0.025 0.000 0.949 82 M N 1.970 121.596 119.600 0.044 0.000 2.249 82 M HA 0.054 4.535 4.480 0.001 0.000 0.340 82 M C 1.901 178.241 176.300 0.066 0.000 1.166 82 M CA 0.262 55.598 55.300 0.059 0.000 1.115 82 M CB -0.419 32.212 32.600 0.051 0.000 1.606 82 M HN 0.544 nan 8.290 nan 0.000 0.448 83 M N 2.851 122.506 119.600 0.092 0.000 2.080 83 M HA -0.100 4.380 4.480 0.001 0.000 0.260 83 M C 0.473 176.807 176.300 0.056 0.000 1.068 83 M CA 1.548 56.894 55.300 0.077 0.000 1.109 83 M CB 0.291 32.948 32.600 0.095 0.000 1.342 83 M HN 0.555 nan 8.290 nan 0.000 0.405 84 V N -2.684 117.268 119.914 0.064 0.000 2.815 84 V HA 0.353 4.473 4.120 0.001 0.000 0.314 84 V C 0.637 176.768 176.094 0.062 0.000 1.064 84 V CA -0.588 61.747 62.300 0.058 0.000 0.952 84 V CB 1.539 33.398 31.823 0.059 0.000 1.020 84 V HN 0.240 nan 8.190 nan 0.000 0.439 85 T N 2.065 116.663 114.554 0.074 0.000 3.067 85 T HA 0.094 4.445 4.350 0.001 0.000 0.261 85 T C 0.419 175.199 174.700 0.133 0.000 1.110 85 T CA 1.601 63.751 62.100 0.083 0.000 1.113 85 T CB -0.546 68.364 68.868 0.070 0.000 0.917 85 T HN 0.917 nan 8.240 nan 0.000 0.499 86 H N 1.304 120.386 119.070 0.020 0.000 3.275 86 H HA 0.254 4.810 4.556 0.001 0.000 0.326 86 H C -1.509 173.832 175.328 0.022 0.000 1.096 86 H CA -0.509 55.550 56.048 0.018 0.000 1.579 86 H CB 0.374 30.144 29.762 0.013 0.000 1.834 86 H HN 0.124 nan 8.280 nan 0.000 0.510 87 N N 3.228 121.736 118.700 -0.320 0.000 2.406 87 N HA 0.004 4.745 4.740 0.001 0.000 0.251 87 N C 0.625 175.972 175.510 -0.272 0.000 1.069 87 N CA 0.090 53.022 53.050 -0.197 0.000 0.947 87 N CB 0.801 39.234 38.487 -0.089 0.000 1.111 87 N HN 0.566 nan 8.380 nan 0.000 0.497 88 S N 1.471 117.090 115.700 -0.135 0.000 2.593 88 S HA 0.066 4.537 4.470 0.001 0.000 0.217 88 S C 1.318 175.903 174.600 -0.026 0.000 0.966 88 S CA -0.299 57.865 58.200 -0.061 0.000 0.914 88 S CB -0.128 63.091 63.200 0.032 0.000 0.776 88 S HN 0.668 nan 8.310 nan 0.000 0.523 94 A N 2.932 125.650 122.820 -0.169 0.000 3.117 94 A HA 0.569 4.889 4.320 0.001 0.000 0.255 94 A C 0.040 177.575 177.584 -0.082 0.000 1.583 94 A CA -0.307 51.676 52.037 -0.090 0.000 1.234 94 A CB -1.030 17.927 19.000 -0.072 0.000 1.076 94 A HN 0.642 nan 8.150 nan 0.000 0.653 95 F N 0.552 120.514 119.950 0.019 0.000 2.578 95 F HA 0.135 4.662 4.527 0.001 0.000 0.376 95 F C 1.446 177.272 175.800 0.042 0.000 1.085 95 F CA 0.882 58.908 58.000 0.044 0.000 1.260 95 F CB 0.570 39.600 39.000 0.049 0.000 1.095 95 F HN 0.146 nan 8.300 nan 0.000 0.573 96 T N 3.154 117.847 114.554 0.233 0.000 2.849 96 T HA 0.346 4.697 4.350 0.001 0.000 0.284 96 T C -0.172 174.622 174.700 0.157 0.000 1.004 96 T CA -0.766 61.424 62.100 0.150 0.000 1.021 96 T CB 0.907 69.838 68.868 0.105 0.000 1.013 96 T HN 0.517 nan 8.240 nan 0.000 0.527 97 V N 2.196 122.165 119.914 0.091 0.000 2.953 97 V HA 0.238 4.358 4.120 0.001 0.000 0.304 97 V C 0.717 176.842 176.094 0.053 0.000 1.138 97 V CA -0.440 61.896 62.300 0.060 0.000 1.266 97 V CB -0.669 31.170 31.823 0.027 0.000 0.923 97 V HN 1.020 nan 8.190 nan 0.000 0.505 98 T N 3.887 118.452 114.554 0.019 0.000 2.882 98 T HA 0.684 5.034 4.350 0.001 0.000 0.287 98 T C -0.081 174.556 174.700 -0.105 0.000 1.014 98 T CA -0.181 61.883 62.100 -0.060 0.000 1.049 98 T CB 1.259 70.031 68.868 -0.159 0.000 1.001 98 T HN 1.433 nan 8.240 nan 0.000 0.525 99 I N -1.841 118.639 120.570 -0.151 0.000 2.730 99 I HA 0.761 4.931 4.170 0.001 0.000 0.298 99 I C -0.925 175.124 176.117 -0.113 0.000 1.089 99 I CA -1.099 60.139 61.300 -0.104 0.000 1.041 99 I CB 2.451 40.415 38.000 -0.059 0.000 1.235 99 I HN 0.485 nan 8.210 nan 0.000 0.423 100 E N 3.434 123.593 120.200 -0.069 0.000 2.288 100 E HA 0.517 4.868 4.350 0.001 0.000 0.268 100 E C -0.665 175.921 176.600 -0.024 0.000 0.885 100 E CA -1.010 55.369 56.400 -0.036 0.000 0.767 100 E CB 2.385 32.078 29.700 -0.011 0.000 1.220 100 E HN 0.875 nan 8.360 nan 0.000 0.427 101 A N 1.561 124.371 122.820 -0.017 0.000 2.566 101 A HA 0.199 4.519 4.320 0.001 0.000 0.245 101 A C 1.245 178.824 177.584 -0.009 0.000 1.056 101 A CA 0.873 52.902 52.037 -0.013 0.000 0.757 101 A CB 0.121 19.114 19.000 -0.011 0.000 0.979 101 A HN 0.731 nan 8.150 nan 0.000 0.508 102 A N 2.538 125.352 122.820 -0.009 0.000 1.969 102 A HA 0.102 4.423 4.320 0.001 0.000 0.218 102 A C 0.817 178.398 177.584 -0.005 0.000 1.169 102 A CA 1.564 53.597 52.037 -0.007 0.000 0.635 102 A CB -0.330 18.667 19.000 -0.006 0.000 0.810 102 A HN 0.933 nan 8.150 nan 0.000 0.445 103 E N -3.732 116.465 120.200 -0.006 0.000 2.343 103 E HA 0.552 4.903 4.350 0.001 0.000 0.270 103 E C 0.239 176.835 176.600 -0.006 0.000 0.895 103 E CA -0.830 55.567 56.400 -0.005 0.000 0.767 103 E CB 1.416 31.113 29.700 -0.004 0.000 1.248 103 E HN 0.711 nan 8.360 nan 0.000 0.440 104 G N 0.069 108.865 108.800 -0.007 0.000 2.163 104 G HA2 -0.175 3.786 3.960 0.001 0.000 0.213 104 G HA3 -0.175 3.786 3.960 0.001 0.000 0.213 104 G C 0.015 174.908 174.900 -0.011 0.000 0.991 104 G CA -0.017 45.078 45.100 -0.009 0.000 0.653 104 G HN 1.191 nan 8.290 nan 0.000 0.518 105 V N -3.281 116.627 119.914 -0.010 0.000 3.181 105 V HA 0.960 5.081 4.120 0.001 0.000 0.308 105 V C 0.599 176.686 176.094 -0.012 0.000 1.214 105 V CA 0.718 63.010 62.300 -0.013 0.000 1.053 105 V CB 1.333 33.149 31.823 -0.011 0.000 1.069 105 V HN 1.028 nan 8.190 nan 0.000 0.441 106 T N -2.106 112.438 114.554 -0.016 0.000 3.330 106 T HA 0.123 4.474 4.350 0.001 0.000 0.185 106 T C 1.625 176.317 174.700 -0.013 0.000 0.874 106 T CA 1.238 63.329 62.100 -0.014 0.000 1.268 106 T CB -0.503 68.354 68.868 -0.018 0.000 1.866 106 T HN 1.371 nan 8.240 nan 0.000 0.395 107 T N -1.212 113.324 114.554 -0.030 0.000 3.055 107 T HA 0.377 4.727 4.350 0.001 0.000 0.265 107 T C 1.984 176.649 174.700 -0.060 0.000 1.111 107 T CA 1.267 63.343 62.100 -0.041 0.000 1.118 107 T CB -0.742 68.082 68.868 -0.073 0.000 0.909 107 T HN 1.551 nan 8.240 nan 0.000 0.501 108 G N -0.010 108.755 108.800 -0.058 0.000 2.225 108 G HA2 -0.316 3.645 3.960 0.001 0.000 0.254 108 G HA3 -0.316 3.645 3.960 0.001 0.000 0.254 108 G C 0.924 175.740 174.900 -0.140 0.000 0.988 108 G CA 0.508 45.584 45.100 -0.040 0.000 0.625 108 G HN 0.962 nan 8.290 nan 0.000 0.527 109 V N 1.591 121.352 119.914 -0.255 0.000 3.307 109 V HA 0.375 4.496 4.120 0.001 0.000 0.253 109 V C 1.852 177.869 176.094 -0.128 0.000 1.149 109 V CA 1.749 63.881 62.300 -0.281 0.000 1.112 109 V CB -0.002 31.571 31.823 -0.417 0.000 0.777 109 V HN 1.287 nan 8.190 nan 0.000 0.464 110 S N 0.532 116.173 115.700 -0.098 0.000 2.580 110 S HA 0.401 4.871 4.470 0.001 0.000 0.266 110 S C 1.484 176.054 174.600 -0.049 0.000 1.354 110 S CA 0.244 58.407 58.200 -0.063 0.000 1.008 110 S CB 1.231 64.400 63.200 -0.051 0.000 0.898 110 S HN 0.833 nan 8.310 nan 0.000 0.555 111 A N 2.254 125.050 122.820 -0.040 0.000 1.902 111 A HA 0.144 4.465 4.320 0.001 0.000 0.217 111 A C 2.449 180.008 177.584 -0.041 0.000 1.181 111 A CA 1.809 53.823 52.037 -0.038 0.000 0.623 111 A CB -1.711 17.266 19.000 -0.038 0.000 0.818 111 A HN 1.394 nan 8.150 nan 0.000 0.443 112 A N 0.072 122.869 122.820 -0.039 0.000 1.883 112 A HA -0.215 4.106 4.320 0.001 0.000 0.217 112 A C 1.782 179.345 177.584 -0.035 0.000 1.186 112 A CA 2.082 54.097 52.037 -0.036 0.000 0.624 112 A CB -0.669 18.313 19.000 -0.031 0.000 0.822 112 A HN 0.445 nan 8.150 nan 0.000 0.444 113 D N -0.842 119.537 120.400 -0.036 0.000 2.178 113 D HA -0.073 4.568 4.640 0.001 0.000 0.202 113 D C 2.230 178.512 176.300 -0.030 0.000 0.974 113 D CA 0.863 54.843 54.000 -0.033 0.000 0.841 113 D CB -0.259 40.517 40.800 -0.041 0.000 0.953 113 D HN 0.419 nan 8.370 nan 0.000 0.478 114 R N -0.074 120.407 120.500 -0.032 0.000 2.092 114 R HA 0.012 4.353 4.340 0.001 0.000 0.231 114 R C 2.401 178.685 176.300 -0.027 0.000 1.119 114 R CA 0.459 56.544 56.100 -0.025 0.000 0.970 114 R CB -0.303 29.988 30.300 -0.014 0.000 0.864 114 R HN 0.239 nan 8.270 nan 0.000 0.440 115 L N 0.005 121.207 121.223 -0.034 0.000 2.056 115 L HA -0.163 4.178 4.340 0.001 0.000 0.207 115 L C 2.301 179.153 176.870 -0.030 0.000 1.078 115 L CA 1.398 56.214 54.840 -0.039 0.000 0.749 115 L CB -0.479 41.549 42.059 -0.052 0.000 0.901 115 L HN 0.201 nan 8.230 nan 0.000 0.433 116 T N -1.327 113.211 114.554 -0.027 0.000 2.788 116 T HA -0.179 4.172 4.350 0.001 0.000 0.268 116 T C 1.828 176.517 174.700 -0.018 0.000 1.044 116 T CA 1.837 63.925 62.100 -0.021 0.000 1.139 116 T CB -0.231 68.625 68.868 -0.019 0.000 0.867 116 T HN 0.370 nan 8.240 nan 0.000 0.454 117 T N 2.043 116.585 114.554 -0.020 0.000 2.737 117 T HA 0.048 4.399 4.350 0.001 0.000 0.265 117 T C 1.979 176.668 174.700 -0.018 0.000 1.038 117 T CA 0.846 62.934 62.100 -0.021 0.000 1.144 117 T CB -0.385 68.466 68.868 -0.028 0.000 0.866 117 T HN 0.315 nan 8.240 nan 0.000 0.434 118 I N 0.777 121.336 120.570 -0.018 0.000 2.163 118 I HA -0.235 3.935 4.170 0.001 0.000 0.243 118 I C 2.793 178.904 176.117 -0.010 0.000 1.085 118 I CA 1.483 62.775 61.300 -0.012 0.000 1.347 118 I CB -0.292 37.700 38.000 -0.015 0.000 1.044 118 I HN 0.137 nan 8.210 nan 0.000 0.408 119 R N 0.563 121.055 120.500 -0.013 0.000 2.073 119 R HA -0.148 4.193 4.340 0.001 0.000 0.234 119 R C 2.347 178.645 176.300 -0.003 0.000 1.134 119 R CA 1.110 57.205 56.100 -0.008 0.000 0.952 119 R CB -0.228 30.065 30.300 -0.011 0.000 0.850 119 R HN 0.208 nan 8.270 nan 0.000 0.433 120 K N 0.552 120.949 120.400 -0.005 0.000 2.026 120 K HA -0.083 4.237 4.320 0.001 0.000 0.208 120 K C 2.114 178.713 176.600 -0.001 0.000 1.048 120 K CA 1.601 57.886 56.287 -0.003 0.000 0.929 120 K CB -0.545 31.951 32.500 -0.006 0.000 0.713 120 K HN 0.194 nan 8.250 nan 0.000 0.439 121 A N 1.893 124.711 122.820 -0.002 0.000 1.908 121 A HA -0.139 4.181 4.320 0.001 0.000 0.218 121 A C 2.110 179.699 177.584 0.007 0.000 1.181 121 A CA 1.792 53.830 52.037 0.001 0.000 0.627 121 A CB -0.651 18.349 19.000 0.000 0.000 0.818 121 A HN 0.469 nan 8.150 nan 0.000 0.445 122 I N -3.527 117.048 120.570 0.009 0.000 3.883 122 I HA 0.479 4.650 4.170 0.001 0.000 0.326 122 I C 0.975 177.103 176.117 0.018 0.000 1.283 122 I CA -0.064 61.245 61.300 0.015 0.000 1.161 122 I CB -0.248 37.762 38.000 0.017 0.000 1.012 122 I HN 0.162 nan 8.210 nan 0.000 0.421 123 A N 1.736 124.564 122.820 0.013 0.000 2.445 123 A HA 0.085 4.405 4.320 0.001 0.000 0.242 123 A C 0.902 178.496 177.584 0.016 0.000 1.075 123 A CA -0.003 52.043 52.037 0.015 0.000 0.777 123 A CB 0.178 19.184 19.000 0.010 0.000 1.013 123 A HN 0.328 nan 8.150 nan 0.000 0.493 124 D N 0.812 121.222 120.400 0.018 0.000 2.126 124 D HA -0.131 4.509 4.640 0.001 0.000 0.190 124 D C 0.529 176.837 176.300 0.014 0.000 1.001 124 D CA 1.708 55.718 54.000 0.017 0.000 0.841 124 D CB -0.012 40.798 40.800 0.018 0.000 0.949 124 D HN 0.614 nan 8.370 nan 0.000 0.446 125 N N 0.677 119.384 118.700 0.011 0.000 2.451 125 N HA 0.263 5.003 4.740 0.001 0.000 0.264 125 N C -0.482 175.032 175.510 0.008 0.000 1.167 125 N CA -0.090 52.966 53.050 0.009 0.000 0.898 125 N CB 0.702 39.194 38.487 0.008 0.000 1.176 125 N HN 0.019 nan 8.380 nan 0.000 0.507 126 A N 1.569 124.394 122.820 0.008 0.000 2.477 126 A HA 0.225 4.546 4.320 0.001 0.000 0.246 126 A C 0.594 178.181 177.584 0.006 0.000 1.078 126 A CA 0.036 52.077 52.037 0.007 0.000 0.770 126 A CB 0.314 19.318 19.000 0.007 0.000 1.011 126 A HN 0.383 nan 8.150 nan 0.000 0.494 127 K N 2.090 122.492 120.400 0.004 0.000 2.328 127 K HA 0.595 4.916 4.320 0.001 0.000 0.246 127 K C -2.740 173.861 176.600 0.002 0.000 0.955 127 K CA -2.008 54.281 56.287 0.004 0.000 0.817 127 K CB 1.454 33.956 32.500 0.003 0.000 1.208 127 K HN 0.167 nan 8.250 nan 0.000 0.432 128 P HA -0.294 nan 4.420 nan 0.000 0.218 128 P C 1.066 178.365 177.300 -0.001 0.000 1.154 128 P CA 2.187 65.287 63.100 0.001 0.000 0.872 128 P CB -0.028 31.673 31.700 0.002 0.000 0.790 129 A N -0.720 122.100 122.820 -0.001 0.000 2.121 129 A HA -0.172 4.148 4.320 0.001 0.000 0.218 129 A C 1.753 179.336 177.584 -0.003 0.000 1.154 129 A CA 1.548 53.584 52.037 -0.002 0.000 0.679 129 A CB -1.119 17.881 19.000 -0.001 0.000 0.795 129 A HN 0.101 nan 8.150 nan 0.000 0.458 130 D N -0.432 119.966 120.400 -0.003 0.000 2.310 130 D HA 0.047 4.688 4.640 0.001 0.000 0.212 130 D C 0.312 176.608 176.300 -0.007 0.000 0.965 130 D CA 0.767 54.765 54.000 -0.004 0.000 0.879 130 D CB 0.023 40.822 40.800 -0.002 0.000 0.921 130 D HN 0.393 nan 8.370 nan 0.000 0.510 131 L N 0.864 122.082 121.223 -0.008 0.000 2.333 131 L HA 0.330 4.671 4.340 0.001 0.000 0.280 131 L C -0.013 176.848 176.870 -0.015 0.000 1.004 131 L CA -0.643 54.189 54.840 -0.013 0.000 0.820 131 L CB 2.000 44.051 42.059 -0.014 0.000 1.247 131 L HN -0.297 nan 8.230 nan 0.000 0.416 132 N N 1.973 120.661 118.700 -0.019 0.000 2.515 132 N HA 0.586 5.327 4.740 0.001 0.000 0.279 132 N C -0.974 174.516 175.510 -0.034 0.000 1.164 132 N CA -0.798 52.239 53.050 -0.022 0.000 0.982 132 N CB 1.035 39.511 38.487 -0.019 0.000 1.170 132 N HN 0.425 nan 8.380 nan 0.000 0.474 133 R N 1.018 121.499 120.500 -0.033 0.000 2.628 133 R HA 0.494 4.835 4.340 0.001 0.000 0.288 133 R C -2.190 174.081 176.300 -0.047 0.000 0.980 133 R CA -1.262 54.810 56.100 -0.045 0.000 0.891 133 R CB 0.716 30.997 30.300 -0.031 0.000 1.188 133 R HN 0.471 nan 8.270 nan 0.000 0.450 134 P HA 0.690 nan 4.420 nan 0.000 0.297 134 P C -0.492 176.708 177.300 -0.166 0.000 1.307 134 P CA -0.566 62.469 63.100 -0.108 0.000 0.773 134 P CB 1.157 32.791 31.700 -0.111 0.000 1.265 135 G N -1.687 106.953 108.800 -0.268 0.000 2.578 135 G HA2 0.280 4.241 3.960 0.001 0.000 0.302 135 G HA3 0.280 4.241 3.960 0.001 0.000 0.302 135 G C -0.999 173.533 174.900 -0.613 0.000 1.243 135 G CA -0.405 44.471 45.100 -0.372 0.000 0.843 135 G HN 0.565 nan 8.290 nan 0.000 0.486 136 H N -1.736 117.143 119.070 -0.319 0.000 2.592 136 H HA 0.541 5.098 4.556 0.001 0.000 0.279 136 H C -0.012 174.940 175.328 -0.628 0.000 1.089 136 H CA -0.047 55.750 56.048 -0.418 0.000 1.150 136 H CB 1.177 30.842 29.762 -0.161 0.000 1.575 136 H HN 0.181 nan 8.280 nan 0.000 0.547 137 V N 1.275 120.853 119.914 -0.561 0.000 2.495 137 V HA 0.236 4.357 4.120 0.001 0.000 0.298 137 V C -0.957 174.796 176.094 -0.570 0.000 1.031 137 V CA -0.738 61.301 62.300 -0.436 0.000 0.871 137 V CB 1.328 33.067 31.823 -0.140 0.000 0.988 137 V HN 0.165 nan 8.190 nan 0.000 0.432 138 F N 5.679 125.690 119.950 0.102 0.000 2.311 138 F HA 0.491 5.018 4.527 0.001 0.000 0.371 138 F C -2.322 173.560 175.800 0.137 0.000 1.083 138 F CA -2.745 55.355 58.000 0.167 0.000 1.113 138 F CB 1.083 40.258 39.000 0.292 0.000 1.349 138 F HN 0.297 nan 8.300 nan 0.000 0.470 139 P HA 0.249 nan 4.420 nan 0.000 0.271 139 P C -0.749 176.610 177.300 0.098 0.000 1.216 139 P CA -0.097 63.075 63.100 0.120 0.000 0.776 139 P CB 0.939 32.685 31.700 0.076 0.000 0.881 140 L N 2.408 123.632 121.223 0.003 0.000 2.381 140 L HA 0.511 4.851 4.340 0.001 0.000 0.274 140 L C 0.634 177.476 176.870 -0.047 0.000 0.988 140 L CA -0.912 53.872 54.840 -0.093 0.000 0.824 140 L CB 2.117 44.059 42.059 -0.194 0.000 1.263 140 L HN 0.291 nan 8.230 nan 0.000 0.410 141 R N 2.077 122.554 120.500 -0.038 0.000 2.248 141 R HA 0.372 4.713 4.340 0.001 0.000 0.328 141 R C 0.196 176.479 176.300 -0.029 0.000 1.067 141 R CA -0.295 55.794 56.100 -0.018 0.000 0.924 141 R CB 0.939 31.236 30.300 -0.005 0.000 1.013 141 R HN 0.813 nan 8.270 nan 0.000 0.454 142 G N 3.057 111.846 108.800 -0.019 0.000 2.491 142 G HA2 -0.040 3.920 3.960 0.001 0.000 0.242 142 G HA3 -0.040 3.920 3.960 0.001 0.000 0.242 142 G C -0.550 174.343 174.900 -0.012 0.000 1.266 142 G CA -0.416 44.673 45.100 -0.017 0.000 0.844 142 G HN 0.657 nan 8.290 nan 0.000 0.571 143 Q N 1.164 120.955 119.800 -0.014 0.000 2.314 143 Q HA 0.133 4.473 4.340 0.001 0.000 0.258 143 Q C -2.021 173.976 176.000 -0.005 0.000 0.954 143 Q CA -1.420 54.377 55.803 -0.010 0.000 0.890 143 Q CB 1.013 29.743 28.738 -0.013 0.000 1.210 143 Q HN 0.244 nan 8.270 nan 0.000 0.410 144 P HA -0.081 nan 4.420 nan 0.000 0.260 144 P C 0.288 177.588 177.300 0.000 0.000 1.172 144 P CA 1.168 64.269 63.100 0.001 0.000 0.760 144 P CB 0.309 32.010 31.700 0.002 0.000 0.773 145 G N 2.018 110.819 108.800 0.003 0.000 2.213 145 G HA2 0.033 3.994 3.960 0.001 0.000 0.226 145 G HA3 0.033 3.994 3.960 0.001 0.000 0.226 145 G C 0.644 175.546 174.900 0.003 0.000 0.992 145 G CA 0.075 45.176 45.100 0.003 0.000 0.632 145 G HN 0.986 nan 8.290 nan 0.000 0.511 146 G N -1.021 107.780 108.800 0.001 0.000 2.569 146 G HA2 -0.027 3.934 3.960 0.001 0.000 0.259 146 G HA3 -0.027 3.934 3.960 0.001 0.000 0.259 146 G C 1.678 176.574 174.900 -0.006 0.000 1.263 146 G CA 2.440 47.540 45.100 0.000 0.000 0.928 146 G HN 1.872 nan 8.290 nan 0.000 0.572 147 V N -0.972 118.938 119.914 -0.007 0.000 2.546 147 V HA -0.084 4.037 4.120 0.001 0.000 0.254 147 V C 2.791 178.878 176.094 -0.011 0.000 1.076 147 V CA 2.683 64.974 62.300 -0.016 0.000 1.087 147 V CB -0.820 30.992 31.823 -0.018 0.000 0.674 147 V HN 0.685 nan 8.190 nan 0.000 0.470 148 L N 0.276 121.497 121.223 -0.003 0.000 2.362 148 L HA -0.050 4.291 4.340 0.001 0.000 0.219 148 L C 2.466 179.332 176.870 -0.006 0.000 1.134 148 L CA 1.581 56.419 54.840 -0.003 0.000 0.807 148 L CB -0.483 41.576 42.059 0.001 0.000 0.927 148 L HN 0.430 nan 8.230 nan 0.000 0.447 149 S N -1.484 114.212 115.700 -0.008 0.000 2.497 149 S HA 0.115 4.586 4.470 0.001 0.000 0.221 149 S C 0.721 175.313 174.600 -0.013 0.000 1.037 149 S CA -0.129 58.066 58.200 -0.009 0.000 0.920 149 S CB 0.499 63.694 63.200 -0.007 0.000 0.800 149 S HN 0.323 nan 8.310 nan 0.000 0.505 150 R N 1.044 121.534 120.500 -0.017 0.000 2.542 150 R HA 0.295 4.636 4.340 0.001 0.000 0.284 150 R C -1.560 174.722 176.300 -0.031 0.000 1.167 150 R CA -0.395 55.692 56.100 -0.022 0.000 1.000 150 R CB 0.801 31.089 30.300 -0.021 0.000 1.229 150 R HN -0.034 nan 8.270 nan 0.000 0.416 151 R N 2.299 122.776 120.500 -0.038 0.000 4.609 151 R HA 0.199 4.540 4.340 0.001 0.000 0.235 151 R C 0.199 176.449 176.300 -0.083 0.000 1.836 151 R CA 0.165 56.230 56.100 -0.059 0.000 1.564 151 R CB 0.872 31.137 30.300 -0.057 0.000 1.382 151 R HN 0.593 nan 8.270 nan 0.000 0.776 152 G N -1.617 107.144 108.800 -0.066 0.000 2.434 152 G HA2 0.109 4.069 3.960 0.001 0.000 0.330 152 G HA3 0.109 4.069 3.960 0.001 0.000 0.330 152 G C -0.014 174.847 174.900 -0.065 0.000 1.155 152 G CA -0.593 44.477 45.100 -0.050 0.000 0.917 152 G HN 0.403 nan 8.290 nan 0.000 0.493 153 H N 0.062 119.099 119.070 -0.055 0.000 2.387 153 H HA -0.098 4.459 4.556 0.001 0.000 0.299 153 H C 2.736 178.030 175.328 -0.058 0.000 1.099 153 H CA 2.232 58.245 56.048 -0.059 0.000 1.315 153 H CB 0.102 29.826 29.762 -0.064 0.000 1.380 153 H HN 0.472 nan 8.280 nan 0.000 0.513 154 T N 0.315 114.903 114.554 0.058 0.000 2.720 154 T HA -0.149 4.201 4.350 0.001 0.000 0.268 154 T C 1.748 176.447 174.700 -0.003 0.000 1.037 154 T CA 1.667 63.767 62.100 -0.001 0.000 1.144 154 T CB -0.103 68.737 68.868 -0.048 0.000 0.864 154 T HN 0.372 nan 8.240 nan 0.000 0.444 155 E N 1.128 121.322 120.200 -0.010 0.000 2.072 155 E HA 0.144 4.495 4.350 0.001 0.000 0.190 155 E C 2.397 178.991 176.600 -0.010 0.000 0.982 155 E CA 0.950 57.343 56.400 -0.012 0.000 0.803 155 E CB -0.595 29.093 29.700 -0.018 0.000 0.755 155 E HN 0.447 nan 8.360 nan 0.000 0.453 156 A N 0.922 123.729 122.820 -0.022 0.000 1.917 156 A HA -0.268 4.052 4.320 0.001 0.000 0.219 156 A C 2.342 179.919 177.584 -0.012 0.000 1.182 156 A CA 2.436 54.454 52.037 -0.030 0.000 0.633 156 A CB -1.010 17.949 19.000 -0.068 0.000 0.819 156 A HN 0.368 nan 8.150 nan 0.000 0.448 157 S N 0.066 115.769 115.700 0.004 0.000 2.368 157 S HA -0.127 4.344 4.470 0.001 0.000 0.225 157 S C 1.890 176.501 174.600 0.019 0.000 1.030 157 S CA 1.469 59.675 58.200 0.009 0.000 0.999 157 S CB -0.791 62.419 63.200 0.017 0.000 0.844 157 S HN 0.484 nan 8.310 nan 0.000 0.459 158 I N 2.251 122.833 120.570 0.019 0.000 2.252 158 I HA -0.146 4.024 4.170 0.001 0.000 0.245 158 I C 2.211 178.349 176.117 0.035 0.000 1.102 158 I CA 1.520 62.837 61.300 0.028 0.000 1.385 158 I CB -0.488 37.524 38.000 0.020 0.000 1.064 158 I HN 0.225 nan 8.210 nan 0.000 0.414 159 D N 0.822 121.237 120.400 0.024 0.000 2.144 159 D HA -0.104 4.537 4.640 0.001 0.000 0.200 159 D C 2.318 178.640 176.300 0.036 0.000 0.978 159 D CA 1.207 55.225 54.000 0.030 0.000 0.833 159 D CB -0.148 40.666 40.800 0.023 0.000 0.961 159 D HN 0.271 nan 8.370 nan 0.000 0.470 160 L N 0.529 121.766 121.223 0.023 0.000 2.109 160 L HA -0.079 4.261 4.340 0.001 0.000 0.207 160 L C 2.490 179.407 176.870 0.080 0.000 1.086 160 L CA 0.978 55.834 54.840 0.025 0.000 0.760 160 L CB -0.317 41.740 42.059 -0.003 0.000 0.910 160 L HN -0.050 nan 8.230 nan 0.000 0.437 161 A N -0.447 122.431 122.820 0.096 0.000 1.883 161 A HA -0.220 4.101 4.320 0.001 0.000 0.217 161 A C 2.379 180.080 177.584 0.194 0.000 1.186 161 A CA 2.476 54.624 52.037 0.184 0.000 0.624 161 A CB -0.964 18.115 19.000 0.131 0.000 0.822 161 A HN 0.384 nan 8.150 nan 0.000 0.444 162 T N 0.407 115.028 114.554 0.112 0.000 2.701 162 T HA -0.074 4.277 4.350 0.001 0.000 0.263 162 T C 1.838 176.574 174.700 0.060 0.000 1.040 162 T CA 1.428 63.575 62.100 0.079 0.000 1.147 162 T CB -0.439 68.463 68.868 0.058 0.000 0.865 162 T HN 0.342 nan 8.240 nan 0.000 0.426 163 L N 0.810 122.070 121.223 0.062 0.000 2.081 163 L HA -0.143 4.198 4.340 0.001 0.000 0.212 163 L C 2.714 179.604 176.870 0.034 0.000 1.080 163 L CA 1.246 56.119 54.840 0.056 0.000 0.754 163 L CB -0.495 41.599 42.059 0.058 0.000 0.893 163 L HN 0.255 nan 8.230 nan 0.000 0.433 164 A N -0.764 122.088 122.820 0.052 0.000 2.238 164 A HA 0.280 4.600 4.320 0.001 0.000 0.208 164 A C 1.629 179.104 177.584 -0.181 0.000 1.177 164 A CA 0.706 52.753 52.037 0.016 0.000 0.804 164 A CB -0.404 18.703 19.000 0.178 0.000 0.823 164 A HN 0.536 nan 8.150 nan 0.000 0.482 165 G N -2.191 106.525 108.800 -0.140 0.000 2.149 165 G HA2 -0.263 3.698 3.960 0.001 0.000 0.235 165 G HA3 -0.263 3.698 3.960 0.001 0.000 0.235 165 G C -0.138 174.557 174.900 -0.342 0.000 1.018 165 G CA 0.387 45.351 45.100 -0.227 0.000 0.728 165 G HN 0.419 nan 8.290 nan 0.000 0.508 166 Y N -0.157 120.158 120.300 0.024 0.000 2.545 166 Y HA 0.623 5.174 4.550 0.001 0.000 0.324 166 Y C 1.262 177.176 175.900 0.023 0.000 1.220 166 Y CA -0.994 57.121 58.100 0.025 0.000 1.290 166 Y CB 0.671 39.150 38.460 0.031 0.000 1.355 166 Y HN 0.050 nan 8.280 nan 0.000 0.516 167 K N 2.823 123.360 120.400 0.228 0.000 2.485 167 K HA 0.045 4.365 4.320 0.001 0.000 0.277 167 K C -2.321 174.353 176.600 0.124 0.000 0.990 167 K CA -1.257 55.108 56.287 0.129 0.000 0.994 167 K CB -0.063 32.495 32.500 0.097 0.000 0.906 167 K HN 0.299 nan 8.250 nan 0.000 0.488 168 P HA 0.060 nan 4.420 nan 0.000 0.241 168 P C -1.407 175.924 177.300 0.053 0.000 1.760 168 P CA 0.070 63.210 63.100 0.068 0.000 1.081 168 P CB 0.102 31.831 31.700 0.049 0.000 1.975 169 A N 1.516 124.368 122.820 0.055 0.000 2.429 169 A HA 0.686 5.007 4.320 0.001 0.000 0.289 169 A C -0.046 177.555 177.584 0.028 0.000 1.043 169 A CA -0.577 51.481 52.037 0.036 0.000 0.722 169 A CB 1.409 20.427 19.000 0.030 0.000 1.243 169 A HN 0.345 nan 8.150 nan 0.000 0.415 170 G N 0.167 108.984 108.800 0.029 0.000 2.441 170 G HA2 0.612 4.572 3.960 0.001 0.000 0.334 170 G HA3 0.612 4.572 3.960 0.001 0.000 0.334 170 G C -0.919 174.010 174.900 0.048 0.000 1.161 170 G CA -0.603 44.517 45.100 0.034 0.000 0.935 170 G HN 1.039 nan 8.290 nan 0.000 0.488 171 V N 0.916 120.879 119.914 0.083 0.000 2.555 171 V HA 0.710 4.831 4.120 0.001 0.000 0.302 171 V C -0.319 175.850 176.094 0.126 0.000 1.038 171 V CA -0.619 61.748 62.300 0.113 0.000 0.887 171 V CB 0.972 32.876 31.823 0.134 0.000 0.991 171 V HN 0.880 nan 8.190 nan 0.000 0.434 172 L N 2.722 124.000 121.223 0.091 0.000 2.424 172 L HA 1.005 5.346 4.340 0.001 0.000 0.258 172 L C -0.917 175.975 176.870 0.037 0.000 0.995 172 L CA -0.605 54.263 54.840 0.047 0.000 0.821 172 L CB 1.639 43.695 42.059 -0.005 0.000 1.383 172 L HN 0.711 nan 8.230 nan 0.000 0.410 173 C N 0.995 120.293 119.300 -0.004 0.000 2.891 173 C HA 0.698 5.158 4.460 0.001 0.000 0.342 173 C C -0.805 174.123 174.990 -0.104 0.000 1.126 173 C CA -0.199 58.803 59.018 -0.026 0.000 1.322 173 C CB 1.783 29.541 27.740 0.030 0.000 1.763 173 C HN 0.996 nan 8.230 nan 0.000 0.491 174 E N 2.775 122.896 120.200 -0.131 0.000 2.324 174 E HA 0.336 4.687 4.350 0.001 0.000 0.271 174 E C -0.338 176.166 176.600 -0.160 0.000 1.028 174 E CA -0.112 56.182 56.400 -0.176 0.000 0.890 174 E CB 0.533 30.138 29.700 -0.158 0.000 1.004 174 E HN 0.526 nan 8.360 nan 0.000 0.431 175 L N 3.588 124.686 121.223 -0.208 0.000 2.418 175 L HA 0.170 4.510 4.340 0.001 0.000 0.274 175 L C -0.523 176.241 176.870 -0.176 0.000 1.135 175 L CA 0.746 55.421 54.840 -0.275 0.000 0.870 175 L CB 0.258 42.068 42.059 -0.414 0.000 1.154 175 L HN 0.480 nan 8.230 nan 0.000 0.462 176 T N 4.289 118.765 114.554 -0.130 0.000 2.940 176 T HA 0.512 4.862 4.350 0.001 0.000 0.288 176 T C -0.246 174.439 174.700 -0.025 0.000 1.033 176 T CA -0.866 61.194 62.100 -0.066 0.000 1.033 176 T CB 1.146 69.986 68.868 -0.045 0.000 1.079 176 T HN 0.551 nan 8.240 nan 0.000 0.496 177 N N 1.133 119.829 118.700 -0.007 0.000 2.476 177 N HA 0.230 4.971 4.740 0.001 0.000 0.276 177 N C 0.360 175.890 175.510 0.033 0.000 1.204 177 N CA -0.583 52.484 53.050 0.029 0.000 0.974 177 N CB 0.995 39.492 38.487 0.018 0.000 1.204 177 N HN 0.528 nan 8.380 nan 0.000 0.543 178 D N 0.011 120.444 120.400 0.054 0.000 2.264 178 D HA -0.126 4.514 4.640 0.001 0.000 0.208 178 D C 0.799 177.112 176.300 0.021 0.000 0.966 178 D CA 1.033 55.059 54.000 0.043 0.000 0.864 178 D CB -0.070 40.765 40.800 0.058 0.000 0.933 178 D HN 0.588 nan 8.370 nan 0.000 0.499 179 D N -1.256 119.152 120.400 0.014 0.000 2.340 179 D HA 0.102 4.742 4.640 0.001 0.000 0.220 179 D C 1.516 177.812 176.300 -0.006 0.000 1.039 179 D CA 0.709 54.710 54.000 0.003 0.000 0.866 179 D CB -0.060 40.739 40.800 -0.001 0.000 0.913 179 D HN 0.172 nan 8.370 nan 0.000 0.523 180 G N 0.147 108.943 108.800 -0.007 0.000 2.195 180 G HA2 -0.277 3.683 3.960 0.001 0.000 0.246 180 G HA3 -0.277 3.683 3.960 0.001 0.000 0.246 180 G C 0.377 175.263 174.900 -0.023 0.000 0.984 180 G CA 0.321 45.412 45.100 -0.015 0.000 0.633 180 G HN 0.794 nan 8.290 nan 0.000 0.525 181 S N 1.165 116.849 115.700 -0.027 0.000 2.580 181 S HA 0.758 5.228 4.470 0.001 0.000 0.274 181 S C 0.708 175.283 174.600 -0.041 0.000 1.329 181 S CA -0.627 57.549 58.200 -0.039 0.000 1.036 181 S CB 1.221 64.387 63.200 -0.056 0.000 0.919 181 S HN 0.285 nan 8.310 nan 0.000 0.515 182 M N 2.157 121.731 119.600 -0.043 0.000 2.242 182 M HA 0.377 4.857 4.480 0.001 0.000 0.344 182 M C 0.616 176.898 176.300 -0.031 0.000 1.140 182 M CA -0.717 54.558 55.300 -0.042 0.000 1.160 182 M CB 0.111 32.688 32.600 -0.038 0.000 1.491 182 M HN 0.922 nan 8.290 nan 0.000 0.459 183 A N 3.081 125.887 122.820 -0.023 0.000 2.462 183 A HA 0.359 4.679 4.320 0.001 0.000 0.243 183 A C 0.191 177.847 177.584 0.120 0.000 1.076 183 A CA -0.192 51.867 52.037 0.036 0.000 0.773 183 A CB -0.243 18.746 19.000 -0.018 0.000 1.010 183 A HN 0.921 nan 8.150 nan 0.000 0.493 184 H N 0.221 119.284 119.070 -0.011 0.000 2.850 184 H HA 0.730 5.287 4.556 0.001 0.000 0.297 184 H C 1.030 176.362 175.328 0.007 0.000 1.508 184 H CA -0.480 55.567 56.048 -0.002 0.000 1.513 184 H CB 0.366 30.131 29.762 0.004 0.000 1.803 184 H HN 0.498 nan 8.280 nan 0.000 0.830 185 A N 0.040 122.738 122.820 -0.204 0.000 1.877 185 A HA -0.011 4.309 4.320 0.001 0.000 0.216 185 A C -0.419 177.043 177.584 -0.203 0.000 1.186 185 A CA 1.514 53.452 52.037 -0.165 0.000 0.620 185 A CB -1.746 17.178 19.000 -0.127 0.000 0.822 185 A HN 0.613 nan 8.150 nan 0.000 0.443 186 P HA -0.149 nan 4.420 nan 0.000 0.215 186 P C 1.137 178.422 177.300 -0.024 0.000 1.153 186 P CA 1.587 64.558 63.100 -0.215 0.000 0.853 186 P CB -0.035 31.490 31.700 -0.291 0.000 0.788 187 E N -0.976 119.261 120.200 0.061 0.000 2.072 187 E HA -0.089 4.261 4.350 0.001 0.000 0.190 187 E C 1.992 178.680 176.600 0.147 0.000 0.982 187 E CA 0.729 57.237 56.400 0.181 0.000 0.803 187 E CB -0.596 29.266 29.700 0.270 0.000 0.755 187 E HN -0.028 nan 8.360 nan 0.000 0.453 188 V N 1.499 121.464 119.914 0.085 0.000 2.287 188 V HA -0.299 3.821 4.120 0.001 0.000 0.248 188 V C 2.223 178.385 176.094 0.115 0.000 1.053 188 V CA 1.713 64.048 62.300 0.058 0.000 1.027 188 V CB -0.413 31.405 31.823 -0.010 0.000 0.646 188 V HN 0.280 nan 8.190 nan 0.000 0.447 189 I N 0.340 120.968 120.570 0.097 0.000 2.151 189 I HA -0.309 3.861 4.170 0.001 0.000 0.243 189 I C 2.658 178.925 176.117 0.250 0.000 1.080 189 I CA 1.726 63.151 61.300 0.208 0.000 1.339 189 I CB -0.641 37.492 38.000 0.221 0.000 1.039 189 I HN 0.310 nan 8.210 nan 0.000 0.409 190 A N 0.371 123.302 122.820 0.185 0.000 1.902 190 A HA -0.267 4.053 4.320 0.001 0.000 0.217 190 A C 2.268 179.968 177.584 0.194 0.000 1.181 190 A CA 1.645 53.778 52.037 0.159 0.000 0.623 190 A CB -1.028 18.055 19.000 0.138 0.000 0.818 190 A HN 0.469 nan 8.150 nan 0.000 0.443 191 F N 0.724 120.734 119.950 0.099 0.000 2.113 191 F HA -0.006 4.522 4.527 0.001 0.000 0.297 191 F C 2.556 178.477 175.800 0.201 0.000 1.103 191 F CA 1.183 59.269 58.000 0.144 0.000 1.248 191 F CB -0.342 38.672 39.000 0.023 0.000 0.999 191 F HN 0.267 nan 8.300 nan 0.000 0.475 192 A N 0.497 123.518 122.820 0.334 0.000 1.873 192 A HA -0.287 4.034 4.320 0.001 0.000 0.218 192 A C 2.198 179.896 177.584 0.189 0.000 1.193 192 A CA 2.304 54.482 52.037 0.235 0.000 0.629 192 A CB -0.881 18.227 19.000 0.181 0.000 0.826 192 A HN 0.457 nan 8.150 nan 0.000 0.447 193 K N -0.667 119.859 120.400 0.210 0.000 2.147 193 K HA 0.015 4.335 4.320 0.001 0.000 0.205 193 K C 1.818 178.407 176.600 -0.019 0.000 1.049 193 K CA 1.181 57.529 56.287 0.101 0.000 0.936 193 K CB -0.262 32.274 32.500 0.059 0.000 0.722 193 K HN 0.469 nan 8.250 nan 0.000 0.446 194 L N -0.131 121.039 121.223 -0.087 0.000 2.179 194 L HA -0.099 4.242 4.340 0.001 0.000 0.208 194 L C 1.541 178.117 176.870 -0.490 0.000 1.096 194 L CA 0.879 55.546 54.840 -0.287 0.000 0.779 194 L CB -0.053 41.770 42.059 -0.394 0.000 0.922 194 L HN 0.370 nan 8.230 nan 0.000 0.443 195 H N -1.484 117.414 119.070 -0.287 0.000 2.542 195 H HA 0.041 4.598 4.556 0.001 0.000 0.283 195 H C -0.100 175.173 175.328 -0.093 0.000 1.059 195 H CA 0.006 55.902 56.048 -0.254 0.000 1.162 195 H CB 0.451 29.927 29.762 -0.475 0.000 1.539 195 H HN 0.144 nan 8.280 nan 0.000 0.543 196 D N 1.060 121.473 120.400 0.020 0.000 2.723 196 D HA -0.194 4.447 4.640 0.001 0.000 0.236 196 D C -0.447 175.901 176.300 0.081 0.000 1.138 196 D CA 0.520 54.550 54.000 0.050 0.000 0.676 196 D CB -1.379 39.441 40.800 0.033 0.000 1.069 196 D HN 0.389 nan 8.370 nan 0.000 0.430 197 M N 0.908 120.567 119.600 0.097 0.000 2.018 197 M HA 0.321 4.801 4.480 0.001 0.000 0.311 197 M C -2.257 174.077 176.300 0.056 0.000 0.928 197 M CA -1.698 53.641 55.300 0.065 0.000 0.911 197 M CB 2.191 34.827 32.600 0.060 0.000 1.447 197 M HN -0.160 nan 8.290 nan 0.000 0.407 198 P HA 0.057 nan 4.420 nan 0.000 0.267 198 P C -0.560 176.609 177.300 -0.218 0.000 1.200 198 P CA -0.156 62.963 63.100 0.031 0.000 0.772 198 P CB 0.775 32.510 31.700 0.060 0.000 0.855 199 V N 3.668 123.185 119.914 -0.661 0.000 2.465 199 V HA 0.322 4.443 4.120 0.001 0.000 0.279 199 V C 0.631 176.463 176.094 -0.437 0.000 1.045 199 V CA -0.316 61.576 62.300 -0.679 0.000 0.938 199 V CB 1.549 32.728 31.823 -1.073 0.000 0.986 199 V HN 0.426 nan 8.190 nan 0.000 0.467 200 V N 4.710 124.465 119.914 -0.266 0.000 2.841 200 V HA 0.716 4.837 4.120 0.001 0.000 0.310 200 V C 0.119 176.120 176.094 -0.155 0.000 1.090 200 V CA -0.111 62.080 62.300 -0.181 0.000 0.930 200 V CB 2.844 34.579 31.823 -0.147 0.000 1.014 200 V HN 1.065 nan 8.190 nan 0.000 0.425 201 T N 3.448 117.927 114.554 -0.126 0.000 2.918 201 T HA 0.464 4.815 4.350 0.001 0.000 0.283 201 T C 1.279 175.907 174.700 -0.120 0.000 1.001 201 T CA -0.362 61.668 62.100 -0.117 0.000 1.041 201 T CB 1.202 70.017 68.868 -0.087 0.000 1.028 201 T HN 0.520 nan 8.240 nan 0.000 0.511 202 I N 0.567 121.045 120.570 -0.153 0.000 2.361 202 I HA -0.100 4.070 4.170 0.001 0.000 0.251 202 I C 2.410 178.475 176.117 -0.086 0.000 1.133 202 I CA 1.563 62.776 61.300 -0.146 0.000 1.413 202 I CB -0.463 37.410 38.000 -0.211 0.000 1.073 202 I HN 0.807 nan 8.210 nan 0.000 0.424 203 D N 1.316 121.672 120.400 -0.073 0.000 2.092 203 D HA -0.246 4.395 4.640 0.001 0.000 0.193 203 D C 1.739 178.027 176.300 -0.019 0.000 0.994 203 D CA 1.728 55.704 54.000 -0.040 0.000 0.828 203 D CB -0.051 40.729 40.800 -0.033 0.000 0.963 203 D HN 0.160 nan 8.370 nan 0.000 0.450 204 D N -0.345 120.040 120.400 -0.026 0.000 2.192 204 D HA -0.207 4.434 4.640 0.001 0.000 0.189 204 D C 2.034 178.342 176.300 0.014 0.000 1.007 204 D CA 0.956 54.950 54.000 -0.010 0.000 0.859 204 D CB -0.594 40.178 40.800 -0.045 0.000 0.936 204 D HN 0.249 nan 8.370 nan 0.000 0.447 205 L N 0.479 121.690 121.223 -0.021 0.000 2.056 205 L HA -0.011 4.330 4.340 0.001 0.000 0.207 205 L C 2.157 179.067 176.870 0.066 0.000 1.078 205 L CA 1.879 56.718 54.840 -0.002 0.000 0.749 205 L CB -0.911 41.121 42.059 -0.046 0.000 0.901 205 L HN 0.010 nan 8.230 nan 0.000 0.433 206 A N -0.361 122.475 122.820 0.027 0.000 1.883 206 A HA -0.181 4.140 4.320 0.001 0.000 0.217 206 A C 2.467 180.081 177.584 0.049 0.000 1.186 206 A CA 2.176 54.230 52.037 0.028 0.000 0.624 206 A CB -1.300 17.700 19.000 -0.000 0.000 0.822 206 A HN 0.570 nan 8.150 nan 0.000 0.444 207 A N -1.479 121.373 122.820 0.053 0.000 1.865 207 A HA -0.171 4.150 4.320 0.001 0.000 0.217 207 A C 2.182 179.815 177.584 0.082 0.000 1.191 207 A CA 1.813 53.882 52.037 0.053 0.000 0.623 207 A CB -0.996 18.034 19.000 0.051 0.000 0.826 207 A HN 0.800 nan 8.150 nan 0.000 0.444 208 Y N 0.430 120.722 120.300 -0.014 0.000 2.165 208 Y HA -0.199 4.352 4.550 0.001 0.000 0.286 208 Y C 1.969 177.864 175.900 -0.009 0.000 1.155 208 Y CA 2.045 60.139 58.100 -0.010 0.000 1.164 208 Y CB -0.256 38.198 38.460 -0.010 0.000 0.978 208 Y HN 0.225 nan 8.280 nan 0.000 0.513 209 L N -0.340 120.966 121.223 0.138 0.000 2.093 209 L HA -0.227 4.114 4.340 0.001 0.000 0.208 209 L C 3.014 179.867 176.870 -0.029 0.000 1.085 209 L CA 1.410 56.276 54.840 0.043 0.000 0.755 209 L CB -1.255 40.854 42.059 0.084 0.000 0.904 209 L HN 0.410 nan 8.230 nan 0.000 0.435 210 Q N -0.604 119.187 119.800 -0.016 0.000 2.050 210 Q HA -0.010 4.331 4.340 0.001 0.000 0.202 210 Q C 1.194 177.161 176.000 -0.054 0.000 0.980 210 Q CA 1.595 57.382 55.803 -0.026 0.000 0.840 210 Q CB -0.120 28.610 28.738 -0.013 0.000 0.898 210 Q HN 0.512 nan 8.270 nan 0.000 0.424 211 S N 0.000 115.652 115.700 -0.079 0.000 2.498 211 S HA 0.000 4.471 4.470 0.001 0.000 0.327 211 S CA 0.000 58.118 58.200 -0.136 0.000 1.107 211 S CB 0.000 63.130 63.200 -0.117 0.000 0.593 211 S HN 0.000 nan 8.310 nan 0.000 0.517