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 3e5w_1_C DATA FIRST_RESID 3 DATA SEQUENCE SLIKENMRMM VVMEGSVNGY QFKCTGEGDG NPYMGTQTMR IKVVEGGPLP DATA SEQUENCE FAFDILATSF XXXSKTFIKH TKGIPDFFKQ SFPEGFTWER VTRYEDGGVF DATA SEQUENCE TVMQDTSLED GCLVYHAKVT GVNFPSNGAV MQKKTKGWEP STEMLYPADG DATA SEQUENCE GLRGYCQMAL NVDGGGYLFC SFETTYRSKK TDENFKMPGF HFVDHRLERL DATA SEQUENCE EESDKEMFVV QHEHAVAKFC DLPSKLGRL 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.613 174.600 0.021 0.000 1.055 3 S CA 0.000 58.212 58.200 0.020 0.000 1.107 3 S CB 0.000 63.220 63.200 0.033 0.000 0.593 4 L N 0.751 121.989 121.223 0.025 0.000 2.043 4 L HA -0.039 4.299 4.340 -0.003 0.000 0.212 4 L C 0.249 177.076 176.870 -0.072 0.000 1.075 4 L CA 1.287 56.121 54.840 -0.011 0.000 0.752 4 L CB -0.195 41.879 42.059 0.025 0.000 0.891 4 L HN 0.585 nan 8.230 nan 0.000 0.432 5 I N 1.185 121.732 120.570 -0.039 0.000 2.291 5 I HA 0.142 4.310 4.170 -0.003 0.000 0.290 5 I C 0.340 176.530 176.117 0.122 0.000 1.050 5 I CA -0.036 61.223 61.300 -0.067 0.000 1.245 5 I CB 0.737 38.657 38.000 -0.133 0.000 1.405 5 I HN 0.093 nan 8.210 nan 0.000 0.478 6 K N 3.770 124.212 120.400 0.069 0.000 2.098 6 K HA 0.169 4.488 4.320 -0.003 0.000 0.244 6 K C 0.907 177.630 176.600 0.205 0.000 1.014 6 K CA -0.589 55.765 56.287 0.111 0.000 0.917 6 K CB 1.180 33.706 32.500 0.042 0.000 1.072 6 K HN 0.234 nan 8.250 nan 0.000 0.477 7 E N 0.724 121.008 120.200 0.139 0.000 2.209 7 E HA -0.190 4.159 4.350 -0.003 0.000 0.196 7 E C -0.342 176.358 176.600 0.166 0.000 0.993 7 E CA 1.362 57.862 56.400 0.168 0.000 0.819 7 E CB -0.041 29.694 29.700 0.058 0.000 0.745 7 E HN 0.450 nan 8.360 nan 0.000 0.477 8 N N -0.795 117.976 118.700 0.119 0.000 2.295 8 N HA 0.301 5.039 4.740 -0.003 0.000 0.293 8 N C -1.440 174.133 175.510 0.106 0.000 1.040 8 N CA -0.556 52.567 53.050 0.122 0.000 0.840 8 N CB 0.743 39.284 38.487 0.091 0.000 1.468 8 N HN -0.194 nan 8.380 nan 0.000 0.478 9 M N 1.756 121.453 119.600 0.162 0.000 2.501 9 M HA 0.456 4.934 4.480 -0.003 0.000 0.293 9 M C -0.499 175.919 176.300 0.198 0.000 1.192 9 M CA -0.430 54.952 55.300 0.137 0.000 0.886 9 M CB 2.223 34.858 32.600 0.059 0.000 1.710 9 M HN 0.520 nan 8.290 nan 0.000 0.457 10 R N 1.975 122.540 120.500 0.109 0.000 2.720 10 R HA 0.872 5.210 4.340 -0.003 0.000 0.272 10 R C -0.440 175.889 176.300 0.047 0.000 0.991 10 R CA -0.581 55.562 56.100 0.070 0.000 1.010 10 R CB 2.072 32.387 30.300 0.024 0.000 1.141 10 R HN 0.771 nan 8.270 nan 0.000 0.494 11 M N 0.388 119.976 119.600 -0.020 0.000 2.531 11 M HA 0.512 4.991 4.480 -0.003 0.000 0.286 11 M C -1.547 174.653 176.300 -0.166 0.000 1.232 11 M CA -0.796 54.410 55.300 -0.158 0.000 0.877 11 M CB 2.674 35.133 32.600 -0.234 0.000 1.726 11 M HN 0.436 nan 8.290 nan 0.000 0.463 12 M N 2.225 121.683 119.600 -0.236 0.000 2.464 12 M HA 0.803 5.282 4.480 -0.003 0.000 0.308 12 M C -1.403 174.844 176.300 -0.088 0.000 1.127 12 M CA -0.923 54.312 55.300 -0.108 0.000 0.913 12 M CB 3.000 35.563 32.600 -0.062 0.000 1.689 12 M HN 0.636 nan 8.290 nan 0.000 0.445 13 V N 2.214 122.169 119.914 0.068 0.000 2.925 13 V HA 0.696 4.815 4.120 -0.003 0.000 0.311 13 V C -1.055 175.169 176.094 0.216 0.000 1.104 13 V CA -0.805 61.627 62.300 0.220 0.000 0.954 13 V CB 2.533 34.615 31.823 0.432 0.000 1.022 13 V HN 0.638 nan 8.190 nan 0.000 0.427 14 V N 4.311 124.360 119.914 0.224 0.000 2.569 14 V HA 0.548 4.667 4.120 -0.003 0.000 0.301 14 V C -0.466 175.790 176.094 0.270 0.000 1.044 14 V CA -0.321 62.086 62.300 0.179 0.000 0.874 14 V CB 1.757 33.568 31.823 -0.019 0.000 1.002 14 V HN 0.918 nan 8.190 nan 0.000 0.424 15 M N 5.710 125.456 119.600 0.243 0.000 2.253 15 M HA 0.649 5.127 4.480 -0.003 0.000 0.314 15 M C -1.007 175.315 176.300 0.036 0.000 1.019 15 M CA -0.195 55.186 55.300 0.134 0.000 0.932 15 M CB 1.596 34.242 32.600 0.077 0.000 1.606 15 M HN 0.835 nan 8.290 nan 0.000 0.430 16 E N 3.618 123.773 120.200 -0.074 0.000 2.343 16 E HA 0.924 5.273 4.350 -0.003 0.000 0.270 16 E C -0.483 175.881 176.600 -0.394 0.000 0.895 16 E CA -1.170 55.089 56.400 -0.235 0.000 0.767 16 E CB 2.513 32.167 29.700 -0.077 0.000 1.248 16 E HN 0.916 nan 8.360 nan 0.000 0.440 17 G N 0.764 109.208 108.800 -0.593 0.000 2.398 17 G HA2 0.373 4.331 3.960 -0.003 0.000 0.251 17 G HA3 0.373 4.331 3.960 -0.003 0.000 0.251 17 G C -1.284 173.366 174.900 -0.417 0.000 1.277 17 G CA -0.152 44.677 45.100 -0.452 0.000 0.927 17 G HN 1.012 nan 8.290 nan 0.000 0.477 18 S N -1.968 113.687 115.700 -0.075 0.000 2.570 18 S HA 0.786 5.254 4.470 -0.003 0.000 0.270 18 S C -1.598 173.170 174.600 0.281 0.000 1.149 18 S CA -0.582 57.751 58.200 0.222 0.000 0.837 18 S CB 2.009 65.267 63.200 0.097 0.000 1.124 18 S HN 1.569 nan 8.310 nan 0.000 0.465 19 V N 2.435 122.503 119.914 0.258 0.000 2.524 19 V HA 0.511 4.629 4.120 -0.003 0.000 0.297 19 V C -0.580 175.558 176.094 0.073 0.000 1.035 19 V CA -0.739 61.537 62.300 -0.039 0.000 0.867 19 V CB 0.999 32.315 31.823 -0.845 0.000 1.004 19 V HN 1.048 nan 8.190 nan 0.000 0.426 20 N N 3.893 122.665 118.700 0.120 0.000 2.735 20 N HA -0.205 4.534 4.740 -0.003 0.000 0.248 20 N C 1.155 176.759 175.510 0.156 0.000 1.083 20 N CA 1.938 55.074 53.050 0.143 0.000 0.703 20 N CB -1.087 37.480 38.487 0.134 0.000 1.005 20 N HN 1.562 nan 8.380 nan 0.000 0.550 21 G N -1.814 107.075 108.800 0.148 0.000 2.179 21 G HA2 -0.387 3.571 3.960 -0.003 0.000 0.260 21 G HA3 -0.387 3.571 3.960 -0.003 0.000 0.260 21 G C -0.095 174.915 174.900 0.184 0.000 0.977 21 G CA 0.430 45.611 45.100 0.134 0.000 0.641 21 G HN 0.605 nan 8.290 nan 0.000 0.533 22 Y N 3.238 123.624 120.300 0.144 0.000 2.452 22 Y HA 0.538 5.086 4.550 -0.003 0.000 0.348 22 Y C 0.681 176.764 175.900 0.306 0.000 0.985 22 Y CA -0.757 57.467 58.100 0.207 0.000 1.214 22 Y CB 0.609 39.217 38.460 0.246 0.000 1.136 22 Y HN 0.261 nan 8.280 nan 0.000 0.523 23 Q N 7.023 126.760 119.800 -0.105 0.000 2.340 23 Q HA 0.321 4.660 4.340 -0.003 0.000 0.249 23 Q C -0.972 175.099 176.000 0.118 0.000 0.957 23 Q CA -0.139 55.657 55.803 -0.011 0.000 0.882 23 Q CB 1.708 30.380 28.738 -0.111 0.000 1.235 23 Q HN 0.740 nan 8.270 nan 0.000 0.439 24 F N -1.794 118.203 119.950 0.079 0.000 2.741 24 F HA 0.718 5.244 4.527 -0.003 0.000 0.313 24 F C -1.387 174.499 175.800 0.142 0.000 1.153 24 F CA -1.239 56.854 58.000 0.154 0.000 0.931 24 F CB 1.842 41.041 39.000 0.331 0.000 1.335 24 F HN 0.363 nan 8.300 nan 0.000 0.460 25 K N 1.269 121.814 120.400 0.243 0.000 2.523 25 K HA 0.754 5.073 4.320 -0.003 0.000 0.257 25 K C -2.268 174.532 176.600 0.333 0.000 0.932 25 K CA -0.408 55.963 56.287 0.140 0.000 0.812 25 K CB 2.272 34.814 32.500 0.070 0.000 1.326 25 K HN 0.997 nan 8.250 nan 0.000 0.433 26 C N 1.620 121.126 119.300 0.344 0.000 2.712 26 C HA 0.723 5.182 4.460 -0.003 0.000 0.308 26 C C -0.580 174.608 174.990 0.330 0.000 1.201 26 C CA -0.517 58.748 59.018 0.412 0.000 1.554 26 C CB 1.601 29.734 27.740 0.656 0.000 2.117 26 C HN 0.890 nan 8.230 nan 0.000 0.480 27 T N -0.317 114.398 114.554 0.267 0.000 2.906 27 T HA 0.916 5.265 4.350 -0.003 0.000 0.295 27 T C -0.445 174.361 174.700 0.175 0.000 1.061 27 T CA -0.347 61.875 62.100 0.205 0.000 1.000 27 T CB 2.033 70.980 68.868 0.131 0.000 1.103 27 T HN 1.319 nan 8.240 nan 0.000 0.486 28 G N 0.813 109.701 108.800 0.148 0.000 2.677 28 G HA2 0.675 4.634 3.960 -0.003 0.000 0.291 28 G HA3 0.675 4.634 3.960 -0.003 0.000 0.291 28 G C -1.894 173.042 174.900 0.060 0.000 1.435 28 G CA -1.063 44.085 45.100 0.080 0.000 0.826 28 G HN 1.041 nan 8.290 nan 0.000 0.491 29 E N -0.973 119.245 120.200 0.030 0.000 2.366 29 E HA 0.808 5.157 4.350 -0.003 0.000 0.278 29 E C -0.074 176.524 176.600 -0.004 0.000 0.923 29 E CA -0.524 55.882 56.400 0.010 0.000 0.761 29 E CB 1.760 31.470 29.700 0.018 0.000 1.231 29 E HN 1.269 nan 8.360 nan 0.000 0.443 30 G N 0.811 109.598 108.800 -0.023 0.000 2.634 30 G HA2 0.669 4.627 3.960 -0.003 0.000 0.309 30 G HA3 0.669 4.627 3.960 -0.003 0.000 0.309 30 G C -1.691 173.184 174.900 -0.041 0.000 1.299 30 G CA -0.170 44.907 45.100 -0.039 0.000 0.798 30 G HN 0.879 nan 8.290 nan 0.000 0.490 31 D N -2.429 117.930 120.400 -0.069 0.000 2.639 31 D HA 0.707 5.345 4.640 -0.003 0.000 0.271 31 D C -0.043 176.198 176.300 -0.099 0.000 1.254 31 D CA -0.031 53.953 54.000 -0.026 0.000 0.810 31 D CB 1.377 42.193 40.800 0.026 0.000 1.351 31 D HN 1.295 nan 8.370 nan 0.000 0.427 32 G N -0.780 108.050 108.800 0.050 0.000 2.488 32 G HA2 0.406 4.365 3.960 -0.003 0.000 0.301 32 G HA3 0.406 4.365 3.960 -0.003 0.000 0.301 32 G C -1.812 173.296 174.900 0.347 0.000 1.339 32 G CA -1.015 44.128 45.100 0.072 0.000 0.803 32 G HN 0.447 nan 8.290 nan 0.000 0.482 33 N N 1.275 120.163 118.700 0.314 0.000 2.626 33 N HA 0.303 5.041 4.740 -0.003 0.000 0.242 33 N C -2.030 173.635 175.510 0.259 0.000 1.005 33 N CA -1.203 52.001 53.050 0.257 0.000 0.905 33 N CB 2.504 41.089 38.487 0.162 0.000 1.128 33 N HN 0.040 nan 8.380 nan 0.000 0.512 34 P HA -0.147 nan 4.420 nan 0.000 0.217 34 P C 0.726 177.858 177.300 -0.281 0.000 1.151 34 P CA 1.468 64.373 63.100 -0.325 0.000 0.849 34 P CB 0.080 31.327 31.700 -0.755 0.000 0.787 35 Y N -2.312 118.004 120.300 0.027 0.000 2.519 35 Y HA 0.055 4.603 4.550 -0.003 0.000 0.287 35 Y C 2.190 178.127 175.900 0.061 0.000 1.128 35 Y CA 0.500 58.627 58.100 0.045 0.000 1.282 35 Y CB -0.596 37.878 38.460 0.024 0.000 1.027 35 Y HN -0.091 nan 8.280 nan 0.000 0.551 36 M N -1.224 118.472 119.600 0.160 0.000 2.465 36 M HA 0.332 4.811 4.480 -0.003 0.000 0.249 36 M C 1.498 177.807 176.300 0.015 0.000 1.130 36 M CA 0.808 56.162 55.300 0.091 0.000 1.067 36 M CB -0.659 31.981 32.600 0.066 0.000 1.394 36 M HN 0.351 nan 8.290 nan 0.000 0.483 37 G N 2.512 111.339 108.800 0.046 0.000 2.176 37 G HA2 -0.220 3.738 3.960 -0.003 0.000 0.252 37 G HA3 -0.220 3.738 3.960 -0.003 0.000 0.252 37 G C 0.188 175.037 174.900 -0.085 0.000 1.024 37 G CA 0.680 45.799 45.100 0.031 0.000 0.755 37 G HN 0.566 nan 8.290 nan 0.000 0.507 38 T N -2.454 112.054 114.554 -0.078 0.000 2.887 38 T HA 0.793 5.142 4.350 -0.003 0.000 0.288 38 T C -0.590 173.999 174.700 -0.185 0.000 1.021 38 T CA 0.081 62.063 62.100 -0.197 0.000 1.000 38 T CB 2.476 71.264 68.868 -0.133 0.000 1.034 38 T HN 1.314 nan 8.240 nan 0.000 0.467 39 Q N 0.206 119.749 119.800 -0.428 0.000 2.527 39 Q HA 0.626 4.965 4.340 -0.003 0.000 0.280 39 Q C -1.784 173.992 176.000 -0.372 0.000 0.977 39 Q CA -1.058 54.464 55.803 -0.467 0.000 0.837 39 Q CB 1.670 29.919 28.738 -0.815 0.000 1.454 39 Q HN 0.600 nan 8.270 nan 0.000 0.387 40 T N 2.211 116.644 114.554 -0.201 0.000 2.886 40 T HA 0.670 5.018 4.350 -0.003 0.000 0.292 40 T C -1.033 173.613 174.700 -0.089 0.000 1.012 40 T CA -0.624 61.438 62.100 -0.063 0.000 0.982 40 T CB 1.416 70.317 68.868 0.055 0.000 1.018 40 T HN 0.636 nan 8.240 nan 0.000 0.451 41 M N 2.582 122.137 119.600 -0.074 0.000 2.327 41 M HA 0.523 5.001 4.480 -0.003 0.000 0.298 41 M C -1.350 174.876 176.300 -0.124 0.000 1.065 41 M CA -0.688 54.564 55.300 -0.079 0.000 0.916 41 M CB 1.877 34.443 32.600 -0.056 0.000 1.630 41 M HN 0.463 nan 8.290 nan 0.000 0.442 42 R N 4.790 125.234 120.500 -0.093 0.000 2.229 42 R HA 0.643 4.981 4.340 -0.003 0.000 0.332 42 R C -1.289 174.937 176.300 -0.123 0.000 0.989 42 R CA -0.232 55.794 56.100 -0.125 0.000 0.842 42 R CB 0.979 31.325 30.300 0.076 0.000 1.119 42 R HN 0.614 nan 8.270 nan 0.000 0.456 43 I N 2.400 122.793 120.570 -0.294 0.000 2.530 43 I HA 0.391 4.560 4.170 -0.003 0.000 0.297 43 I C -0.212 175.862 176.117 -0.071 0.000 1.011 43 I CA -0.764 60.412 61.300 -0.207 0.000 1.107 43 I CB 1.933 39.681 38.000 -0.419 0.000 1.285 43 I HN 0.306 nan 8.210 nan 0.000 0.436 44 K N 4.182 124.645 120.400 0.104 0.000 2.371 44 K HA 0.575 4.893 4.320 -0.003 0.000 0.251 44 K C -1.339 175.394 176.600 0.221 0.000 0.934 44 K CA -0.839 55.557 56.287 0.183 0.000 0.798 44 K CB 2.837 35.454 32.500 0.196 0.000 1.204 44 K HN 0.225 nan 8.250 nan 0.000 0.427 45 V N 3.964 124.010 119.914 0.221 0.000 2.356 45 V HA -0.001 4.118 4.120 -0.003 0.000 0.258 45 V C 1.122 177.336 176.094 0.200 0.000 1.065 45 V CA -0.170 62.288 62.300 0.262 0.000 0.935 45 V CB 0.670 32.633 31.823 0.232 0.000 1.061 45 V HN 0.744 nan 8.190 nan 0.000 0.484 46 V N 1.476 121.510 119.914 0.201 0.000 3.354 46 V HA 0.345 4.464 4.120 -0.003 0.000 0.258 46 V C 0.617 176.790 176.094 0.131 0.000 1.159 46 V CA 0.684 63.070 62.300 0.144 0.000 1.125 46 V CB -0.226 31.669 31.823 0.120 0.000 0.774 46 V HN 0.787 nan 8.190 nan 0.000 0.464 47 E N -0.176 120.126 120.200 0.171 0.000 2.290 47 E HA 0.561 4.909 4.350 -0.003 0.000 0.274 47 E C 0.472 177.204 176.600 0.220 0.000 0.889 47 E CA -0.188 56.301 56.400 0.148 0.000 0.760 47 E CB 1.698 31.460 29.700 0.103 0.000 1.206 47 E HN 0.339 nan 8.360 nan 0.000 0.419 48 G N 2.294 111.205 108.800 0.186 0.000 2.176 48 G HA2 -0.242 3.716 3.960 -0.003 0.000 0.253 48 G HA3 -0.242 3.716 3.960 -0.003 0.000 0.253 48 G C 0.476 175.572 174.900 0.327 0.000 0.979 48 G CA -0.180 45.087 45.100 0.278 0.000 0.641 48 G HN 0.719 nan 8.290 nan 0.000 0.530 49 G N 0.612 109.532 108.800 0.200 0.000 2.444 49 G HA2 0.633 4.591 3.960 -0.003 0.000 0.268 49 G HA3 0.633 4.591 3.960 -0.003 0.000 0.268 49 G C -1.414 173.534 174.900 0.081 0.000 1.203 49 G CA -0.433 44.736 45.100 0.114 0.000 0.835 49 G HN 0.291 nan 8.290 nan 0.000 0.543 50 P HA 0.204 nan 4.420 nan 0.000 0.276 50 P C 0.063 177.284 177.300 -0.132 0.000 1.230 50 P CA -0.335 62.738 63.100 -0.045 0.000 0.776 50 P CB 1.224 32.889 31.700 -0.059 0.000 0.888 51 L N 5.445 126.510 121.223 -0.262 0.000 2.456 51 L HA 0.094 4.432 4.340 -0.003 0.000 0.272 51 L C -0.977 175.522 176.870 -0.620 0.000 1.189 51 L CA -1.289 53.194 54.840 -0.596 0.000 0.846 51 L CB 0.055 41.459 42.059 -1.090 0.000 1.111 51 L HN 0.310 nan 8.230 nan 0.000 0.475 52 P HA 0.047 nan 4.420 nan 0.000 0.257 52 P C -0.678 176.480 177.300 -0.238 0.000 1.325 52 P CA 0.333 63.187 63.100 -0.410 0.000 0.850 52 P CB -0.144 31.286 31.700 -0.450 0.000 1.324 53 F N -2.207 117.568 119.950 -0.292 0.000 2.629 53 F HA 0.806 5.331 4.527 -0.003 0.000 0.316 53 F C -0.551 175.108 175.800 -0.235 0.000 1.081 53 F CA -2.418 55.413 58.000 -0.281 0.000 0.954 53 F CB 0.475 39.251 39.000 -0.373 0.000 1.337 53 F HN -0.223 nan 8.300 nan 0.000 0.474 54 A N 1.855 124.679 122.820 0.007 0.000 2.522 54 A HA 0.170 4.488 4.320 -0.003 0.000 0.256 54 A C 0.555 178.179 177.584 0.067 0.000 1.086 54 A CA -0.232 51.793 52.037 -0.021 0.000 0.763 54 A CB -0.698 18.269 19.000 -0.056 0.000 1.024 54 A HN 0.975 nan 8.150 nan 0.000 0.502 55 F N 1.876 121.764 119.950 -0.103 0.000 2.307 55 F HA -0.196 4.330 4.527 -0.003 0.000 0.301 55 F C 1.527 177.374 175.800 0.079 0.000 1.076 55 F CA 2.090 60.075 58.000 -0.025 0.000 1.383 55 F CB 0.142 39.110 39.000 -0.055 0.000 1.055 55 F HN 0.713 nan 8.300 nan 0.000 0.526 56 D N 0.871 121.406 120.400 0.226 0.000 2.190 56 D HA -0.235 4.403 4.640 -0.003 0.000 0.200 56 D C 2.232 178.738 176.300 0.343 0.000 0.992 56 D CA 1.876 56.022 54.000 0.243 0.000 0.854 56 D CB -0.498 40.254 40.800 -0.080 0.000 0.936 56 D HN 0.597 nan 8.370 nan 0.000 0.462 57 I N -2.223 118.386 120.570 0.064 0.000 2.916 57 I HA -0.098 4.070 4.170 -0.003 0.000 0.267 57 I C 1.649 177.468 176.117 -0.497 0.000 1.263 57 I CA 0.828 62.053 61.300 -0.124 0.000 1.471 57 I CB -0.218 37.493 38.000 -0.481 0.000 1.089 57 I HN -0.098 nan 8.210 nan 0.000 0.468 58 L N 0.740 121.761 121.223 -0.336 0.000 2.554 58 L HA 0.318 4.657 4.340 -0.003 0.000 0.225 58 L C 2.896 179.739 176.870 -0.045 0.000 1.104 58 L CA 0.490 55.130 54.840 -0.333 0.000 0.866 58 L CB -0.525 41.282 42.059 -0.419 0.000 1.047 58 L HN 0.257 nan 8.230 nan 0.000 0.468 59 A N 1.332 124.250 122.820 0.163 0.000 1.884 59 A HA -0.304 4.015 4.320 -0.003 0.000 0.219 59 A C 2.377 180.063 177.584 0.169 0.000 1.197 59 A CA 2.834 55.069 52.037 0.331 0.000 0.637 59 A CB -1.176 18.076 19.000 0.419 0.000 0.827 59 A HN 0.495 nan 8.150 nan 0.000 0.450 60 T N -3.443 111.065 114.554 -0.077 0.000 3.163 60 T HA 0.079 4.427 4.350 -0.003 0.000 0.260 60 T C 1.470 176.092 174.700 -0.130 0.000 1.156 60 T CA 1.389 63.357 62.100 -0.219 0.000 1.072 60 T CB -0.137 68.433 68.868 -0.497 0.000 0.937 60 T HN 0.268 nan 8.240 nan 0.000 0.528 61 S N -0.028 115.682 115.700 0.017 0.000 2.503 61 S HA 0.373 4.841 4.470 -0.003 0.000 0.215 61 S C 0.226 174.893 174.600 0.112 0.000 1.003 61 S CA -0.452 57.856 58.200 0.180 0.000 0.910 61 S CB -0.139 63.133 63.200 0.121 0.000 0.790 61 S HN 0.528 nan 8.310 nan 0.000 0.514 67 K N 0.685 121.046 120.400 -0.066 0.000 2.360 67 K HA 0.001 4.319 4.320 -0.003 0.000 0.201 67 K C 1.692 178.113 176.600 -0.299 0.000 1.046 67 K CA 1.276 57.234 56.287 -0.548 0.000 0.945 67 K CB -0.853 30.592 32.500 -1.758 0.000 0.750 67 K HN 0.559 nan 8.250 nan 0.000 0.464 68 T N 0.767 115.402 114.554 0.134 0.000 2.962 68 T HA -0.039 4.310 4.350 -0.003 0.000 0.270 68 T C 0.447 175.011 174.700 -0.227 0.000 1.088 68 T CA 0.651 62.788 62.100 0.062 0.000 1.127 68 T CB -0.206 68.732 68.868 0.117 0.000 0.883 68 T HN 0.071 nan 8.240 nan 0.000 0.493 69 F N 1.758 121.717 119.950 0.015 0.000 2.640 69 F HA 0.463 4.988 4.527 -0.003 0.000 0.331 69 F C 0.071 175.847 175.800 -0.039 0.000 1.200 69 F CA -0.791 57.193 58.000 -0.027 0.000 1.278 69 F CB -0.517 38.477 39.000 -0.010 0.000 1.571 69 F HN 0.008 nan 8.300 nan 0.000 0.576 70 I N 1.138 121.755 120.570 0.078 0.000 2.466 70 I HA 0.241 4.410 4.170 -0.003 0.000 0.289 70 I C -0.102 176.078 176.117 0.105 0.000 1.026 70 I CA -1.118 60.219 61.300 0.060 0.000 1.078 70 I CB 2.089 40.117 38.000 0.046 0.000 1.249 70 I HN 0.104 nan 8.210 nan 0.000 0.429 71 K N 5.204 125.626 120.400 0.037 0.000 2.350 71 K HA 0.309 4.628 4.320 -0.003 0.000 0.279 71 K C -1.165 175.409 176.600 -0.043 0.000 1.027 71 K CA 0.019 56.352 56.287 0.076 0.000 0.969 71 K CB 0.519 33.066 32.500 0.078 0.000 0.954 71 K HN 0.524 nan 8.250 nan 0.000 0.474 72 H N 1.006 120.090 119.070 0.024 0.000 2.637 72 H HA 0.219 4.773 4.556 -0.003 0.000 0.363 72 H C 0.312 175.654 175.328 0.023 0.000 1.131 72 H CA -0.399 55.645 56.048 -0.006 0.000 1.183 72 H CB 2.197 31.947 29.762 -0.021 0.000 1.637 72 H HN 0.849 nan 8.280 nan 0.000 0.531 73 T N -0.684 113.931 114.554 0.102 0.000 3.518 73 T HA 0.418 4.767 4.350 -0.003 0.000 0.211 73 T C -0.099 174.656 174.700 0.092 0.000 0.940 73 T CA -0.258 61.896 62.100 0.090 0.000 1.307 73 T CB 0.466 69.376 68.868 0.069 0.000 1.392 73 T HN 0.362 nan 8.240 nan 0.000 0.382 74 K N 0.029 120.488 120.400 0.099 0.000 2.482 74 K HA 0.593 4.911 4.320 -0.003 0.000 0.257 74 K C 0.451 177.163 176.600 0.187 0.000 0.969 74 K CA -0.601 55.759 56.287 0.122 0.000 0.842 74 K CB 1.849 34.423 32.500 0.124 0.000 1.359 74 K HN 0.583 nan 8.250 nan 0.000 0.441 75 G N 0.797 109.710 108.800 0.189 0.000 2.245 75 G HA2 -0.275 3.684 3.960 -0.003 0.000 0.264 75 G HA3 -0.275 3.684 3.960 -0.003 0.000 0.264 75 G C -0.001 175.027 174.900 0.213 0.000 0.985 75 G CA 0.337 45.614 45.100 0.295 0.000 0.625 75 G HN 0.491 nan 8.290 nan 0.000 0.536 76 I N 2.040 122.625 120.570 0.025 0.000 2.464 76 I HA 0.311 4.480 4.170 -0.003 0.000 0.277 76 I C -2.302 173.786 176.117 -0.048 0.000 1.040 76 I CA -2.203 59.022 61.300 -0.126 0.000 1.153 76 I CB 1.986 39.725 38.000 -0.434 0.000 1.274 76 I HN -0.166 nan 8.210 nan 0.000 0.469 77 P HA -0.035 nan 4.420 nan 0.000 0.267 77 P C -0.534 176.645 177.300 -0.202 0.000 1.200 77 P CA -0.080 62.937 63.100 -0.138 0.000 0.772 77 P CB 0.580 32.199 31.700 -0.135 0.000 0.855 78 D N 2.211 122.393 120.400 -0.364 0.000 2.422 78 D HA 0.035 4.674 4.640 -0.003 0.000 0.227 78 D C 0.713 176.816 176.300 -0.327 0.000 1.190 78 D CA -0.304 53.401 54.000 -0.491 0.000 0.905 78 D CB -0.208 40.172 40.800 -0.701 0.000 1.034 78 D HN 0.213 nan 8.370 nan 0.000 0.507 79 F N 3.547 123.239 119.950 -0.430 0.000 2.161 79 F HA -0.198 4.327 4.527 -0.003 0.000 0.300 79 F C 1.145 176.637 175.800 -0.513 0.000 1.089 79 F CA 1.576 59.296 58.000 -0.467 0.000 1.282 79 F CB -0.043 38.538 39.000 -0.698 0.000 1.010 79 F HN 0.319 nan 8.300 nan 0.000 0.485 80 F N 0.330 120.215 119.950 -0.108 0.000 2.118 80 F HA -0.019 4.507 4.527 -0.002 0.000 0.293 80 F C 2.314 178.081 175.800 -0.055 0.000 1.102 80 F CA 1.116 58.940 58.000 -0.294 0.000 1.247 80 F CB -0.804 37.975 39.000 -0.368 0.000 1.017 80 F HN -0.294 nan 8.300 nan 0.000 0.475 81 K N 0.273 120.760 120.400 0.144 0.000 2.148 81 K HA -0.171 4.148 4.320 -0.003 0.000 0.204 81 K C 1.915 178.600 176.600 0.142 0.000 1.050 81 K CA 1.196 57.609 56.287 0.210 0.000 0.942 81 K CB -0.335 32.171 32.500 0.009 0.000 0.724 81 K HN 0.393 nan 8.250 nan 0.000 0.446 82 Q N 0.120 119.859 119.800 -0.101 0.000 2.291 82 Q HA -0.046 4.293 4.340 -0.003 0.000 0.205 82 Q C 1.730 177.718 176.000 -0.019 0.000 0.970 82 Q CA 0.859 56.548 55.803 -0.189 0.000 0.876 82 Q CB 0.155 28.480 28.738 -0.687 0.000 0.935 82 Q HN 0.163 nan 8.270 nan 0.000 0.455 83 S N 0.029 115.702 115.700 -0.046 0.000 2.481 83 S HA 0.010 4.478 4.470 -0.003 0.000 0.231 83 S C 0.199 174.678 174.600 -0.203 0.000 0.996 83 S CA 0.325 58.454 58.200 -0.118 0.000 0.942 83 S CB 0.017 63.083 63.200 -0.224 0.000 0.768 83 S HN 0.176 nan 8.310 nan 0.000 0.520 84 F N 2.069 122.095 119.950 0.126 0.000 2.382 84 F HA 0.263 4.788 4.527 -0.003 0.000 0.331 84 F C -1.013 174.826 175.800 0.065 0.000 1.121 84 F CA -2.131 55.928 58.000 0.098 0.000 1.183 84 F CB 0.348 39.404 39.000 0.093 0.000 1.207 84 F HN -0.074 nan 8.300 nan 0.000 0.555 85 P HA -0.052 nan 4.420 nan 0.000 0.231 85 P C 0.663 178.102 177.300 0.231 0.000 1.168 85 P CA 1.000 64.280 63.100 0.299 0.000 0.779 85 P CB 0.228 32.028 31.700 0.166 0.000 0.844 86 E N 0.336 120.592 120.200 0.093 0.000 2.118 86 E HA 0.087 4.436 4.350 -0.003 0.000 0.195 86 E C 1.400 177.979 176.600 -0.035 0.000 0.992 86 E CA 1.405 57.819 56.400 0.024 0.000 0.804 86 E CB -0.746 28.948 29.700 -0.010 0.000 0.741 86 E HN 0.350 nan 8.360 nan 0.000 0.458 87 G N -0.640 108.028 108.800 -0.221 0.000 2.587 87 G HA2 -0.064 3.894 3.960 -0.003 0.000 0.212 87 G HA3 -0.064 3.894 3.960 -0.003 0.000 0.212 87 G C -0.440 174.371 174.900 -0.149 0.000 1.327 87 G CA -0.438 44.413 45.100 -0.414 0.000 0.898 87 G HN 0.385 nan 8.290 nan 0.000 0.551 88 F N -2.545 117.347 119.950 -0.097 0.000 2.779 88 F HA 0.901 5.426 4.527 -0.002 0.000 0.316 88 F C 0.009 175.892 175.800 0.139 0.000 1.164 88 F CA -0.252 57.775 58.000 0.044 0.000 0.924 88 F CB 1.314 40.412 39.000 0.164 0.000 1.348 88 F HN 1.359 nan 8.300 nan 0.000 0.467 89 T N -1.453 113.369 114.554 0.447 0.000 2.916 89 T HA 0.733 5.082 4.350 -0.003 0.000 0.292 89 T C -1.650 173.372 174.700 0.537 0.000 1.064 89 T CA -0.618 61.643 62.100 0.268 0.000 1.011 89 T CB 2.331 71.241 68.868 0.070 0.000 1.152 89 T HN 1.359 nan 8.240 nan 0.000 0.510 90 W N 1.343 122.762 121.300 0.198 0.000 3.138 90 W HA 0.685 5.344 4.660 -0.002 0.000 0.331 90 W C -1.372 175.092 176.519 -0.092 0.000 1.166 90 W CA -0.961 56.425 57.345 0.067 0.000 1.212 90 W CB 1.162 30.727 29.460 0.175 0.000 1.399 90 W HN 1.045 nan 8.180 nan 0.000 0.514 91 E N 3.269 123.547 120.200 0.129 0.000 2.272 91 E HA 0.762 5.111 4.350 -0.003 0.000 0.269 91 E C -1.547 175.084 176.600 0.052 0.000 0.877 91 E CA -1.072 55.324 56.400 -0.007 0.000 0.755 91 E CB 3.525 33.178 29.700 -0.078 0.000 1.192 91 E HN 0.605 nan 8.360 nan 0.000 0.422 92 R N 1.588 122.124 120.500 0.060 0.000 2.707 92 R HA 0.562 4.901 4.340 -0.003 0.000 0.272 92 R C -2.153 174.145 176.300 -0.003 0.000 1.011 92 R CA -0.864 55.253 56.100 0.028 0.000 0.893 92 R CB 2.618 32.962 30.300 0.074 0.000 1.233 92 R HN 0.437 nan 8.270 nan 0.000 0.464 93 V N 2.416 122.337 119.914 0.012 0.000 2.525 93 V HA 0.535 4.653 4.120 -0.003 0.000 0.299 93 V C -1.366 174.792 176.094 0.107 0.000 1.034 93 V CA -0.120 62.205 62.300 0.041 0.000 0.863 93 V CB 2.127 33.965 31.823 0.023 0.000 0.999 93 V HN 0.862 nan 8.190 nan 0.000 0.423 94 T N 7.458 122.100 114.554 0.145 0.000 2.771 94 T HA 0.519 4.868 4.350 -0.003 0.000 0.281 94 T C -0.421 174.371 174.700 0.154 0.000 0.982 94 T CA -0.332 61.867 62.100 0.165 0.000 0.978 94 T CB 1.001 69.961 68.868 0.154 0.000 0.930 94 T HN 0.764 nan 8.240 nan 0.000 0.447 95 R N 2.665 123.199 120.500 0.057 0.000 2.343 95 R HA 0.430 4.768 4.340 -0.003 0.000 0.320 95 R C -1.290 175.006 176.300 -0.007 0.000 0.956 95 R CA -0.594 55.550 56.100 0.074 0.000 0.836 95 R CB 0.620 30.967 30.300 0.077 0.000 1.151 95 R HN 0.549 nan 8.270 nan 0.000 0.450 96 Y N 1.931 122.253 120.300 0.037 0.000 2.301 96 Y HA 0.026 4.575 4.550 -0.002 0.000 0.325 96 Y C 1.517 177.478 175.900 0.102 0.000 1.203 96 Y CA -0.174 57.973 58.100 0.079 0.000 1.255 96 Y CB 1.471 39.972 38.460 0.069 0.000 1.232 96 Y HN 0.675 nan 8.280 nan 0.000 0.501 97 E N -0.195 120.193 120.200 0.313 0.000 2.331 97 E HA -0.220 4.128 4.350 -0.003 0.000 0.199 97 E C 0.219 176.926 176.600 0.178 0.000 1.008 97 E CA 1.606 58.165 56.400 0.266 0.000 0.843 97 E CB -0.150 29.737 29.700 0.312 0.000 0.761 97 E HN 0.737 nan 8.360 nan 0.000 0.507 98 D N -0.753 119.754 120.400 0.178 0.000 2.388 98 D HA 0.149 4.788 4.640 -0.003 0.000 0.221 98 D C 1.248 177.573 176.300 0.042 0.000 1.133 98 D CA 0.303 54.366 54.000 0.105 0.000 0.831 98 D CB 0.619 41.484 40.800 0.107 0.000 0.962 98 D HN 0.326 nan 8.370 nan 0.000 0.502 99 G N -0.650 108.165 108.800 0.025 0.000 2.259 99 G HA2 -0.156 3.802 3.960 -0.003 0.000 0.217 99 G HA3 -0.156 3.802 3.960 -0.003 0.000 0.217 99 G C 0.725 175.510 174.900 -0.191 0.000 1.001 99 G CA -0.167 44.905 45.100 -0.046 0.000 0.627 99 G HN 0.753 nan 8.290 nan 0.000 0.501 100 G N -0.192 108.374 108.800 -0.390 0.000 2.380 100 G HA2 0.554 4.513 3.960 -0.003 0.000 0.242 100 G HA3 0.554 4.513 3.960 -0.003 0.000 0.242 100 G C -0.333 174.189 174.900 -0.630 0.000 1.298 100 G CA 0.674 45.052 45.100 -1.204 0.000 0.878 100 G HN 1.113 nan 8.290 nan 0.000 0.542 101 V N 2.546 122.132 119.914 -0.546 0.000 2.638 101 V HA 0.504 4.622 4.120 -0.003 0.000 0.306 101 V C -1.163 175.096 176.094 0.275 0.000 1.052 101 V CA -0.703 61.597 62.300 0.001 0.000 0.885 101 V CB 1.849 33.672 31.823 0.001 0.000 0.999 101 V HN 0.674 nan 8.190 nan 0.000 0.424 102 F N 3.108 123.199 119.950 0.235 0.000 2.445 102 F HA 0.683 5.209 4.527 -0.003 0.000 0.348 102 F C 0.192 176.051 175.800 0.099 0.000 1.125 102 F CA -0.028 58.113 58.000 0.235 0.000 0.983 102 F CB 1.785 40.991 39.000 0.345 0.000 1.198 102 F HN 0.473 nan 8.300 nan 0.000 0.436 103 T N 5.389 119.759 114.554 -0.307 0.000 2.823 103 T HA 0.751 5.100 4.350 -0.003 0.000 0.279 103 T C -0.983 173.471 174.700 -0.410 0.000 0.998 103 T CA -0.602 61.350 62.100 -0.246 0.000 0.994 103 T CB 1.765 70.538 68.868 -0.158 0.000 0.960 103 T HN 0.300 nan 8.240 nan 0.000 0.448 104 V N 3.216 122.970 119.914 -0.268 0.000 2.925 104 V HA 0.691 4.809 4.120 -0.003 0.000 0.311 104 V C -0.885 174.988 176.094 -0.369 0.000 1.104 104 V CA -0.994 61.103 62.300 -0.338 0.000 0.954 104 V CB 2.128 33.807 31.823 -0.240 0.000 1.022 104 V HN 0.848 nan 8.190 nan 0.000 0.427 105 M N 4.072 123.392 119.600 -0.467 0.000 2.197 105 M HA 0.556 5.035 4.480 -0.003 0.000 0.301 105 M C -1.155 174.750 176.300 -0.658 0.000 0.987 105 M CA -0.076 54.938 55.300 -0.477 0.000 0.921 105 M CB 1.643 34.044 32.600 -0.330 0.000 1.569 105 M HN 0.745 nan 8.290 nan 0.000 0.431 106 Q N 2.917 122.187 119.800 -0.884 0.000 2.365 106 Q HA 0.421 4.760 4.340 -0.003 0.000 0.269 106 Q C -1.821 173.847 176.000 -0.552 0.000 1.061 106 Q CA -0.310 54.940 55.803 -0.922 0.000 0.816 106 Q CB 2.222 29.885 28.738 -1.792 0.000 1.325 106 Q HN 0.905 nan 8.270 nan 0.000 0.446 107 D N 0.891 121.098 120.400 -0.323 0.000 2.375 107 D HA 0.420 5.058 4.640 -0.003 0.000 0.247 107 D C -1.350 174.887 176.300 -0.105 0.000 1.061 107 D CA -0.097 53.800 54.000 -0.171 0.000 0.834 107 D CB 1.467 42.217 40.800 -0.083 0.000 1.247 107 D HN 0.236 nan 8.370 nan 0.000 0.489 108 T N 2.279 116.710 114.554 -0.206 0.000 2.786 108 T HA 0.571 4.919 4.350 -0.003 0.000 0.283 108 T C -0.713 173.934 174.700 -0.087 0.000 0.992 108 T CA -0.673 61.322 62.100 -0.174 0.000 0.954 108 T CB 1.092 69.507 68.868 -0.755 0.000 0.934 108 T HN 0.436 nan 8.240 nan 0.000 0.440 109 S N 2.822 118.598 115.700 0.126 0.000 2.667 109 S HA 0.851 5.320 4.470 -0.003 0.000 0.292 109 S C -1.402 173.343 174.600 0.242 0.000 1.126 109 S CA -1.011 57.289 58.200 0.166 0.000 0.881 109 S CB 1.640 64.895 63.200 0.093 0.000 1.132 109 S HN 0.457 nan 8.310 nan 0.000 0.492 110 L N 1.177 122.538 121.223 0.229 0.000 2.343 110 L HA 0.776 5.115 4.340 -0.003 0.000 0.278 110 L C -1.208 175.702 176.870 0.066 0.000 0.996 110 L CA -0.205 54.704 54.840 0.116 0.000 0.831 110 L CB 1.312 43.429 42.059 0.097 0.000 1.232 110 L HN 0.870 nan 8.230 nan 0.000 0.413 111 E N 3.219 123.434 120.200 0.025 0.000 2.216 111 E HA 0.449 4.798 4.350 -0.003 0.000 0.260 111 E C -1.027 175.573 176.600 0.000 0.000 0.880 111 E CA -0.112 56.298 56.400 0.016 0.000 0.765 111 E CB 0.910 30.618 29.700 0.014 0.000 1.174 111 E HN 0.550 nan 8.360 nan 0.000 0.417 112 D N 3.567 123.968 120.400 0.003 0.000 2.689 112 D HA -0.205 4.433 4.640 -0.003 0.000 0.237 112 D C 0.803 177.096 176.300 -0.010 0.000 1.148 112 D CA 1.583 55.582 54.000 -0.002 0.000 0.656 112 D CB -1.336 39.463 40.800 -0.002 0.000 1.050 112 D HN 0.885 nan 8.370 nan 0.000 0.426 113 G N -1.295 107.493 108.800 -0.019 0.000 2.184 113 G HA2 -0.356 3.603 3.960 -0.003 0.000 0.264 113 G HA3 -0.356 3.603 3.960 -0.003 0.000 0.264 113 G C 0.513 175.388 174.900 -0.042 0.000 0.975 113 G CA 0.498 45.578 45.100 -0.033 0.000 0.642 113 G HN 0.935 nan 8.290 nan 0.000 0.536 114 C N 0.899 120.176 119.300 -0.039 0.000 2.417 114 C HA 0.775 5.234 4.460 -0.003 0.000 0.324 114 C C 0.826 175.779 174.990 -0.062 0.000 1.240 114 C CA -1.280 57.711 59.018 -0.044 0.000 1.632 114 C CB 0.367 28.087 27.740 -0.034 0.000 2.241 114 C HN 0.421 nan 8.230 nan 0.000 0.499 115 L N 5.731 126.905 121.223 -0.082 0.000 2.360 115 L HA 0.473 4.811 4.340 -0.003 0.000 0.276 115 L C -0.263 176.475 176.870 -0.219 0.000 1.121 115 L CA -0.072 54.711 54.840 -0.095 0.000 0.845 115 L CB 1.111 43.151 42.059 -0.032 0.000 1.143 115 L HN 0.452 nan 8.230 nan 0.000 0.452 116 V N 3.862 123.724 119.914 -0.087 0.000 2.409 116 V HA 0.386 4.504 4.120 -0.003 0.000 0.291 116 V C -0.819 175.357 176.094 0.137 0.000 1.020 116 V CA -0.691 61.569 62.300 -0.067 0.000 0.848 116 V CB 1.298 33.123 31.823 0.004 0.000 0.990 116 V HN 0.340 nan 8.190 nan 0.000 0.430 117 Y N 3.076 123.437 120.300 0.101 0.000 2.393 117 Y HA 0.678 5.227 4.550 -0.003 0.000 0.341 117 Y C -0.054 175.926 175.900 0.132 0.000 0.988 117 Y CA -1.498 56.665 58.100 0.106 0.000 1.078 117 Y CB 1.394 39.952 38.460 0.164 0.000 1.203 117 Y HN 0.695 nan 8.280 nan 0.000 0.453 118 H N 1.694 120.828 119.070 0.107 0.000 2.727 118 H HA 0.790 5.344 4.556 -0.003 0.000 0.330 118 H C -1.570 173.695 175.328 -0.105 0.000 0.986 118 H CA -1.205 54.848 56.048 0.007 0.000 1.251 118 H CB 1.167 30.914 29.762 -0.026 0.000 1.493 118 H HN 0.780 nan 8.280 nan 0.000 0.515 119 A N 5.311 128.098 122.820 -0.055 0.000 2.318 119 A HA 0.527 4.845 4.320 -0.003 0.000 0.317 119 A C -0.636 176.720 177.584 -0.380 0.000 1.159 119 A CA -0.875 50.972 52.037 -0.316 0.000 0.799 119 A CB 0.602 19.463 19.000 -0.231 0.000 1.194 119 A HN 0.679 nan 8.150 nan 0.000 0.479 120 K N 1.951 122.064 120.400 -0.479 0.000 2.316 120 K HA 0.498 4.816 4.320 -0.003 0.000 0.267 120 K C -0.502 175.876 176.600 -0.369 0.000 1.025 120 K CA -0.455 55.591 56.287 -0.403 0.000 0.896 120 K CB 1.647 33.904 32.500 -0.405 0.000 1.124 120 K HN 0.637 nan 8.250 nan 0.000 0.451 121 V N -0.238 119.473 119.914 -0.339 0.000 2.815 121 V HA 0.695 4.813 4.120 -0.003 0.000 0.314 121 V C -0.559 175.294 176.094 -0.401 0.000 1.064 121 V CA -0.381 61.654 62.300 -0.442 0.000 0.952 121 V CB 2.029 33.638 31.823 -0.358 0.000 1.020 121 V HN 0.624 nan 8.190 nan 0.000 0.439 122 T N 3.177 117.406 114.554 -0.541 0.000 3.031 122 T HA 0.686 5.035 4.350 -0.003 0.000 0.305 122 T C -0.022 174.517 174.700 -0.268 0.000 0.985 122 T CA -0.005 61.918 62.100 -0.295 0.000 1.008 122 T CB 1.121 69.872 68.868 -0.196 0.000 1.005 122 T HN 1.339 nan 8.240 nan 0.000 0.444 123 G N 1.766 110.569 108.800 0.006 0.000 2.372 123 G HA2 0.698 4.657 3.960 -0.003 0.000 0.323 123 G HA3 0.698 4.657 3.960 -0.003 0.000 0.323 123 G C -0.387 174.695 174.900 0.305 0.000 1.152 123 G CA -0.755 44.563 45.100 0.363 0.000 0.906 123 G HN 0.908 nan 8.290 nan 0.000 0.460 124 V N 0.194 120.285 119.914 0.295 0.000 3.007 124 V HA 0.656 4.774 4.120 -0.003 0.000 0.311 124 V C 0.220 176.333 176.094 0.032 0.000 1.120 124 V CA -1.178 61.212 62.300 0.149 0.000 0.980 124 V CB 1.886 33.742 31.823 0.055 0.000 1.033 124 V HN 0.746 nan 8.190 nan 0.000 0.429 125 N N -0.065 118.662 118.700 0.045 0.000 2.714 125 N HA -0.205 4.533 4.740 -0.003 0.000 0.250 125 N C -0.570 174.884 175.510 -0.093 0.000 1.117 125 N CA 1.286 54.321 53.050 -0.026 0.000 0.719 125 N CB -1.672 36.776 38.487 -0.065 0.000 1.081 125 N HN 0.787 nan 8.380 nan 0.000 0.557 126 F N 1.998 121.941 119.950 -0.012 0.000 2.506 126 F HA 0.189 4.714 4.527 -0.003 0.000 0.371 126 F C -1.205 174.583 175.800 -0.020 0.000 1.078 126 F CA -1.388 56.586 58.000 -0.043 0.000 1.195 126 F CB 0.339 39.278 39.000 -0.103 0.000 1.099 126 F HN -0.094 nan 8.300 nan 0.000 0.548 127 P HA 0.006 nan 4.420 nan 0.000 0.265 127 P C 0.303 177.651 177.300 0.081 0.000 1.193 127 P CA 0.178 63.322 63.100 0.074 0.000 0.765 127 P CB 1.052 32.785 31.700 0.054 0.000 0.823 128 S N 2.499 118.236 115.700 0.062 0.000 2.374 128 S HA -0.187 4.281 4.470 -0.003 0.000 0.227 128 S C 1.252 175.874 174.600 0.037 0.000 1.037 128 S CA 1.789 60.019 58.200 0.049 0.000 1.024 128 S CB -0.586 62.638 63.200 0.040 0.000 0.861 128 S HN 0.582 nan 8.310 nan 0.000 0.456 129 N N 0.687 119.408 118.700 0.035 0.000 2.235 129 N HA 0.260 4.998 4.740 -0.003 0.000 0.209 129 N C 0.347 175.874 175.510 0.028 0.000 1.122 129 N CA 0.005 53.070 53.050 0.026 0.000 0.845 129 N CB 0.432 38.931 38.487 0.021 0.000 1.004 129 N HN 0.335 nan 8.380 nan 0.000 0.499 130 G N -0.880 107.945 108.800 0.041 0.000 2.599 130 G HA2 0.405 4.364 3.960 -0.003 0.000 0.264 130 G HA3 0.405 4.364 3.960 -0.003 0.000 0.264 130 G C 1.002 175.919 174.900 0.029 0.000 1.200 130 G CA -0.078 45.050 45.100 0.047 0.000 0.896 130 G HN 0.187 nan 8.290 nan 0.000 0.536 131 A N -0.133 122.702 122.820 0.024 0.000 1.972 131 A HA -0.012 4.307 4.320 -0.003 0.000 0.219 131 A C 2.481 180.048 177.584 -0.028 0.000 1.169 131 A CA 1.879 53.912 52.037 -0.006 0.000 0.635 131 A CB -0.472 18.521 19.000 -0.011 0.000 0.810 131 A HN 0.505 nan 8.150 nan 0.000 0.446 132 V N -0.290 119.610 119.914 -0.023 0.000 2.244 132 V HA -0.253 3.866 4.120 -0.003 0.000 0.244 132 V C 2.567 178.623 176.094 -0.062 0.000 1.042 132 V CA 1.987 64.237 62.300 -0.083 0.000 1.006 132 V CB -0.608 31.113 31.823 -0.171 0.000 0.641 132 V HN 0.500 nan 8.190 nan 0.000 0.446 133 M N -0.573 119.014 119.600 -0.021 0.000 2.394 133 M HA -0.044 4.434 4.480 -0.003 0.000 0.264 133 M C 1.903 178.192 176.300 -0.019 0.000 1.073 133 M CA 1.209 56.505 55.300 -0.007 0.000 1.111 133 M CB -1.003 31.614 32.600 0.028 0.000 1.401 133 M HN 0.348 nan 8.290 nan 0.000 0.448 134 Q N 0.420 120.208 119.800 -0.020 0.000 2.360 134 Q HA 0.099 4.437 4.340 -0.003 0.000 0.202 134 Q C 0.055 176.029 176.000 -0.044 0.000 0.915 134 Q CA 0.058 55.845 55.803 -0.028 0.000 0.943 134 Q CB 0.275 29.003 28.738 -0.017 0.000 1.064 134 Q HN 0.443 nan 8.270 nan 0.000 0.511 135 K N 0.833 121.201 120.400 -0.054 0.000 3.150 135 K HA -0.180 4.139 4.320 -0.003 0.000 0.267 135 K C -0.325 176.237 176.600 -0.062 0.000 1.028 135 K CA 0.534 56.781 56.287 -0.067 0.000 0.753 135 K CB -1.060 31.392 32.500 -0.080 0.000 1.288 135 K HN 0.196 nan 8.250 nan 0.000 0.473 136 K N 0.709 121.073 120.400 -0.060 0.000 2.726 136 K HA 0.040 4.358 4.320 -0.003 0.000 0.209 136 K C 0.345 176.897 176.600 -0.080 0.000 1.082 136 K CA 0.039 56.289 56.287 -0.061 0.000 1.081 136 K CB 0.898 33.370 32.500 -0.048 0.000 0.830 136 K HN 0.372 nan 8.250 nan 0.000 0.470 137 T N -1.575 112.922 114.554 -0.096 0.000 2.929 137 T HA 0.395 4.744 4.350 -0.003 0.000 0.284 137 T C 0.124 174.745 174.700 -0.132 0.000 1.014 137 T CA -0.778 61.240 62.100 -0.136 0.000 1.051 137 T CB 1.570 70.332 68.868 -0.177 0.000 1.028 137 T HN 0.026 nan 8.240 nan 0.000 0.485 138 K N 1.508 121.814 120.400 -0.157 0.000 3.278 138 K HA 0.547 4.865 4.320 -0.003 0.000 0.200 138 K C 0.309 176.841 176.600 -0.113 0.000 1.107 138 K CA -0.566 55.651 56.287 -0.117 0.000 0.923 138 K CB 0.718 33.159 32.500 -0.097 0.000 0.787 138 K HN 1.248 nan 8.250 nan 0.000 0.481 139 G N 0.717 109.416 108.800 -0.169 0.000 2.712 139 G HA2 -0.233 3.726 3.960 -0.003 0.000 0.686 139 G HA3 -0.233 3.726 3.960 -0.003 0.000 0.686 139 G C -1.041 173.769 174.900 -0.150 0.000 1.321 139 G CA -1.086 43.944 45.100 -0.116 0.000 0.813 139 G HN 0.217 nan 8.290 nan 0.000 0.599 140 W N 0.652 122.018 121.300 0.110 0.000 2.359 140 W HA 0.619 5.277 4.660 -0.002 0.000 0.344 140 W C 0.834 177.424 176.519 0.118 0.000 1.170 140 W CA -0.603 56.813 57.345 0.119 0.000 1.296 140 W CB 0.827 30.346 29.460 0.099 0.000 1.197 140 W HN 0.530 nan 8.180 nan 0.000 0.618 141 E N 2.240 122.687 120.200 0.413 0.000 2.312 141 E HA 0.290 4.638 4.350 -0.003 0.000 0.259 141 E C -1.877 174.850 176.600 0.212 0.000 1.122 141 E CA -1.617 54.936 56.400 0.255 0.000 0.922 141 E CB -0.173 29.632 29.700 0.175 0.000 1.109 141 E HN 0.052 nan 8.360 nan 0.000 0.442 142 P HA 0.069 nan 4.420 nan 0.000 0.274 142 P C -0.502 176.844 177.300 0.078 0.000 1.260 142 P CA -0.159 63.005 63.100 0.108 0.000 0.793 142 P CB 0.655 32.398 31.700 0.071 0.000 1.048 143 S N -1.863 113.879 115.700 0.071 0.000 2.615 143 S HA 0.572 5.040 4.470 -0.003 0.000 0.269 143 S C -1.123 173.518 174.600 0.070 0.000 1.161 143 S CA -0.652 57.572 58.200 0.039 0.000 0.817 143 S CB 1.160 64.348 63.200 -0.020 0.000 1.131 143 S HN 0.321 nan 8.310 nan 0.000 0.467 144 T N 1.431 116.008 114.554 0.039 0.000 2.812 144 T HA 0.526 4.875 4.350 -0.003 0.000 0.282 144 T C -0.948 173.808 174.700 0.094 0.000 0.990 144 T CA -0.447 61.691 62.100 0.063 0.000 0.960 144 T CB 1.355 70.215 68.868 -0.012 0.000 0.948 144 T HN 0.695 nan 8.240 nan 0.000 0.438 145 E N 3.398 123.688 120.200 0.149 0.000 2.216 145 E HA 0.501 4.849 4.350 -0.003 0.000 0.279 145 E C -0.881 175.757 176.600 0.062 0.000 0.997 145 E CA -0.626 55.824 56.400 0.083 0.000 0.817 145 E CB 1.094 30.883 29.700 0.149 0.000 1.096 145 E HN 0.513 nan 8.360 nan 0.000 0.393 146 M N 5.377 124.977 119.600 0.000 0.000 2.205 146 M HA 0.356 4.834 4.480 -0.003 0.000 0.344 146 M C -1.845 174.267 176.300 -0.313 0.000 1.085 146 M CA -0.666 54.507 55.300 -0.210 0.000 1.001 146 M CB 0.595 33.222 32.600 0.045 0.000 1.626 146 M HN 0.474 nan 8.290 nan 0.000 0.442 147 L N 5.916 126.728 121.223 -0.685 0.000 2.354 147 L HA 0.756 5.095 4.340 -0.003 0.000 0.264 147 L C -1.291 175.337 176.870 -0.402 0.000 1.008 147 L CA -0.607 53.888 54.840 -0.575 0.000 0.819 147 L CB 2.127 43.774 42.059 -0.686 0.000 1.339 147 L HN 0.717 nan 8.230 nan 0.000 0.420 148 Y N -0.243 119.946 120.300 -0.185 0.000 2.662 148 Y HA 0.688 5.237 4.550 -0.002 0.000 0.334 148 Y C -3.127 172.769 175.900 -0.007 0.000 1.185 148 Y CA -2.718 55.371 58.100 -0.019 0.000 1.074 148 Y CB 0.789 39.349 38.460 0.167 0.000 1.330 148 Y HN 0.276 nan 8.280 nan 0.000 0.458 149 P HA 0.500 nan 4.420 nan 0.000 0.268 149 P C -0.867 176.529 177.300 0.160 0.000 1.205 149 P CA 0.466 63.636 63.100 0.118 0.000 0.771 149 P CB 1.085 32.871 31.700 0.144 0.000 0.858 150 A N 1.981 124.828 122.820 0.045 0.000 2.590 150 A HA 0.459 4.777 4.320 -0.003 0.000 0.294 150 A C -0.691 176.897 177.584 0.006 0.000 1.046 150 A CA -0.542 51.530 52.037 0.058 0.000 0.684 150 A CB 0.362 19.397 19.000 0.059 0.000 1.279 150 A HN 0.494 nan 8.150 nan 0.000 0.415 151 D N 0.292 120.705 120.400 0.022 0.000 2.811 151 D HA -0.182 4.457 4.640 -0.003 0.000 0.231 151 D C 1.162 177.465 176.300 0.005 0.000 1.157 151 D CA 3.123 57.126 54.000 0.006 0.000 0.716 151 D CB -1.245 39.546 40.800 -0.015 0.000 1.077 151 D HN 2.357 nan 8.370 nan 0.000 0.428 152 G N -1.818 106.991 108.800 0.015 0.000 2.148 152 G HA2 -0.082 3.876 3.960 -0.003 0.000 0.254 152 G HA3 -0.082 3.876 3.960 -0.003 0.000 0.254 152 G C 0.634 175.553 174.900 0.031 0.000 0.981 152 G CA 0.720 45.829 45.100 0.016 0.000 0.670 152 G HN 1.062 nan 8.290 nan 0.000 0.528 153 G N -1.491 107.322 108.800 0.022 0.000 2.896 153 G HA2 0.711 4.669 3.960 -0.003 0.000 0.247 153 G HA3 0.711 4.669 3.960 -0.003 0.000 0.247 153 G C -1.414 173.395 174.900 -0.153 0.000 1.187 153 G CA -0.077 45.037 45.100 0.025 0.000 0.837 153 G HN 1.120 nan 8.290 nan 0.000 0.559 154 L N 0.706 121.691 121.223 -0.397 0.000 2.333 154 L HA 0.742 5.080 4.340 -0.003 0.000 0.280 154 L C 0.168 176.893 176.870 -0.241 0.000 1.004 154 L CA -0.782 53.790 54.840 -0.447 0.000 0.820 154 L CB 1.710 43.198 42.059 -0.951 0.000 1.247 154 L HN 0.560 nan 8.230 nan 0.000 0.416 155 R N 2.986 123.298 120.500 -0.314 0.000 2.428 155 R HA 0.784 5.123 4.340 -0.003 0.000 0.294 155 R C -0.628 175.410 176.300 -0.437 0.000 1.000 155 R CA -0.374 55.468 56.100 -0.431 0.000 0.960 155 R CB 1.370 31.317 30.300 -0.590 0.000 1.076 155 R HN 0.889 nan 8.270 nan 0.000 0.475 156 G N 2.589 111.152 108.800 -0.396 0.000 2.591 156 G HA2 0.502 4.461 3.960 -0.003 0.000 0.306 156 G HA3 0.502 4.461 3.960 -0.003 0.000 0.306 156 G C -1.904 172.758 174.900 -0.398 0.000 1.334 156 G CA -0.376 44.581 45.100 -0.239 0.000 0.981 156 G HN 0.496 nan 8.290 nan 0.000 0.491 157 Y N -0.227 119.979 120.300 -0.157 0.000 2.425 157 Y HA 0.627 5.175 4.550 -0.003 0.000 0.344 157 Y C 0.113 175.830 175.900 -0.305 0.000 0.969 157 Y CA -0.668 57.321 58.100 -0.185 0.000 1.052 157 Y CB 2.641 41.044 38.460 -0.096 0.000 1.215 157 Y HN 0.706 nan 8.280 nan 0.000 0.451 158 C N 2.605 121.620 119.300 -0.475 0.000 2.994 158 C HA 0.591 5.050 4.460 -0.003 0.000 0.305 158 C C -1.530 173.039 174.990 -0.701 0.000 1.251 158 C CA -0.433 58.156 59.018 -0.714 0.000 1.478 158 C CB 1.830 28.825 27.740 -1.242 0.000 1.922 158 C HN 0.906 nan 8.230 nan 0.000 0.472 159 Q N 3.521 123.068 119.800 -0.422 0.000 2.337 159 Q HA 0.703 5.041 4.340 -0.003 0.000 0.270 159 Q C -1.179 174.653 176.000 -0.280 0.000 1.043 159 Q CA -0.233 55.382 55.803 -0.313 0.000 0.794 159 Q CB 2.234 30.994 28.738 0.036 0.000 1.281 159 Q HN 0.683 nan 8.270 nan 0.000 0.446 160 M N 1.141 120.520 119.600 -0.368 0.000 2.572 160 M HA 0.769 5.248 4.480 -0.003 0.000 0.299 160 M C -1.232 175.111 176.300 0.072 0.000 1.205 160 M CA -0.913 54.318 55.300 -0.117 0.000 0.876 160 M CB 2.443 34.914 32.600 -0.214 0.000 1.728 160 M HN 0.651 nan 8.290 nan 0.000 0.458 161 A N 2.317 125.310 122.820 0.289 0.000 2.330 161 A HA 0.773 5.091 4.320 -0.003 0.000 0.313 161 A C -1.574 176.273 177.584 0.439 0.000 1.124 161 A CA -0.584 51.640 52.037 0.312 0.000 0.774 161 A CB 1.013 20.038 19.000 0.041 0.000 1.198 161 A HN 0.723 nan 8.150 nan 0.000 0.465 162 L N 3.151 124.523 121.223 0.249 0.000 2.272 162 L HA 0.349 4.687 4.340 -0.003 0.000 0.289 162 L C -0.205 176.672 176.870 0.011 0.000 1.032 162 L CA -0.353 54.357 54.840 -0.217 0.000 0.810 162 L CB 0.721 42.372 42.059 -0.679 0.000 1.205 162 L HN 0.698 nan 8.230 nan 0.000 0.422 163 N N 3.749 122.425 118.700 -0.040 0.000 2.492 163 N HA 0.295 5.033 4.740 -0.003 0.000 0.260 163 N C -0.615 174.778 175.510 -0.196 0.000 1.215 163 N CA 0.232 53.178 53.050 -0.174 0.000 0.923 163 N CB 1.486 39.891 38.487 -0.135 0.000 1.092 163 N HN 0.529 nan 8.380 nan 0.000 0.448 164 V N -1.064 118.717 119.914 -0.221 0.000 3.040 164 V HA 0.401 4.519 4.120 -0.003 0.000 0.312 164 V C -0.390 175.622 176.094 -0.137 0.000 1.115 164 V CA -1.228 60.985 62.300 -0.146 0.000 0.998 164 V CB 1.901 33.671 31.823 -0.090 0.000 1.042 164 V HN 0.354 nan 8.190 nan 0.000 0.433 165 D N 1.982 122.324 120.400 -0.097 0.000 2.533 165 D HA 0.431 5.069 4.640 -0.003 0.000 0.236 165 D C 1.233 177.488 176.300 -0.076 0.000 1.137 165 D CA 2.256 56.208 54.000 -0.080 0.000 0.867 165 D CB 0.812 41.576 40.800 -0.059 0.000 1.170 165 D HN 1.546 nan 8.370 nan 0.000 0.474 166 G N 1.230 109.985 108.800 -0.075 0.000 2.201 166 G HA2 -0.072 3.886 3.960 -0.003 0.000 0.212 166 G HA3 -0.072 3.886 3.960 -0.003 0.000 0.212 166 G C 0.989 175.841 174.900 -0.081 0.000 0.994 166 G CA 0.200 45.262 45.100 -0.063 0.000 0.644 166 G HN 1.354 nan 8.290 nan 0.000 0.508 167 G N -1.020 107.703 108.800 -0.128 0.000 2.175 167 G HA2 0.228 4.187 3.960 -0.003 0.000 0.244 167 G HA3 0.228 4.187 3.960 -0.003 0.000 0.244 167 G C 1.414 176.153 174.900 -0.268 0.000 0.982 167 G CA 1.014 46.011 45.100 -0.173 0.000 0.641 167 G HN 2.027 nan 8.290 nan 0.000 0.527 168 G N -1.162 107.494 108.800 -0.240 0.000 2.510 168 G HA2 0.650 4.608 3.960 -0.003 0.000 0.280 168 G HA3 0.650 4.608 3.960 -0.003 0.000 0.280 168 G C -0.693 173.949 174.900 -0.430 0.000 1.386 168 G CA -0.869 44.105 45.100 -0.212 0.000 1.047 168 G HN 0.408 nan 8.290 nan 0.000 0.527 169 Y N -1.984 118.344 120.300 0.046 0.000 2.553 169 Y HA 0.512 5.061 4.550 -0.002 0.000 0.347 169 Y C -0.566 175.393 175.900 0.099 0.000 1.019 169 Y CA -0.818 57.321 58.100 0.066 0.000 1.032 169 Y CB 2.588 41.106 38.460 0.095 0.000 1.284 169 Y HN 0.456 nan 8.280 nan 0.000 0.466 170 L N 3.479 124.877 121.223 0.291 0.000 2.325 170 L HA 0.547 4.885 4.340 -0.003 0.000 0.281 170 L C -1.429 175.651 176.870 0.351 0.000 1.004 170 L CA -0.620 54.389 54.840 0.281 0.000 0.823 170 L CB 0.644 42.838 42.059 0.225 0.000 1.236 170 L HN 0.540 nan 8.230 nan 0.000 0.415 171 F N 5.977 126.047 119.950 0.200 0.000 2.379 171 F HA 0.656 5.181 4.527 -0.003 0.000 0.332 171 F C 0.037 175.897 175.800 0.100 0.000 1.096 171 F CA -0.226 57.863 58.000 0.149 0.000 1.105 171 F CB 0.913 39.965 39.000 0.088 0.000 1.189 171 F HN 0.837 nan 8.300 nan 0.000 0.515 172 C N 3.177 121.852 119.300 -1.043 0.000 3.239 172 C HA 0.905 5.363 4.460 -0.003 0.000 0.317 172 C C -0.917 173.398 174.990 -1.124 0.000 1.310 172 C CA -0.177 58.282 59.018 -0.932 0.000 1.371 172 C CB 1.052 28.191 27.740 -1.001 0.000 1.714 172 C HN 1.165 nan 8.230 nan 0.000 0.473 173 S N 0.887 116.248 115.700 -0.565 0.000 2.564 173 S HA 0.951 5.419 4.470 -0.003 0.000 0.274 173 S C -0.991 173.559 174.600 -0.083 0.000 1.124 173 S CA -0.579 57.406 58.200 -0.357 0.000 0.869 173 S CB 1.578 64.722 63.200 -0.093 0.000 1.105 173 S HN 2.085 nan 8.310 nan 0.000 0.472 174 F N -1.034 118.841 119.950 -0.124 0.000 2.645 174 F HA 0.827 5.353 4.527 -0.002 0.000 0.310 174 F C -0.832 174.918 175.800 -0.083 0.000 1.102 174 F CA -0.890 57.049 58.000 -0.101 0.000 0.952 174 F CB 1.561 40.473 39.000 -0.146 0.000 1.326 174 F HN 0.776 nan 8.300 nan 0.000 0.456 175 E N 1.332 121.615 120.200 0.138 0.000 2.210 175 E HA 0.593 4.941 4.350 -0.003 0.000 0.266 175 E C -1.598 174.917 176.600 -0.142 0.000 0.883 175 E CA -0.668 55.639 56.400 -0.155 0.000 0.761 175 E CB 2.244 31.814 29.700 -0.216 0.000 1.156 175 E HN 0.825 nan 8.360 nan 0.000 0.412 176 T N 2.332 116.715 114.554 -0.286 0.000 2.887 176 T HA 0.450 4.798 4.350 -0.003 0.000 0.288 176 T C -0.831 173.570 174.700 -0.498 0.000 1.021 176 T CA -0.647 61.230 62.100 -0.373 0.000 1.000 176 T CB 1.820 70.364 68.868 -0.540 0.000 1.034 176 T HN 0.331 nan 8.240 nan 0.000 0.467 177 T N 2.700 116.991 114.554 -0.438 0.000 2.815 177 T HA 0.462 4.811 4.350 -0.003 0.000 0.289 177 T C -1.199 173.325 174.700 -0.294 0.000 1.000 177 T CA -0.509 61.390 62.100 -0.335 0.000 0.958 177 T CB 0.170 68.934 68.868 -0.174 0.000 0.944 177 T HN 0.400 nan 8.240 nan 0.000 0.442 178 Y N 2.434 122.728 120.300 -0.010 0.000 2.326 178 Y HA 0.564 5.113 4.550 -0.003 0.000 0.337 178 Y C 0.998 176.990 175.900 0.154 0.000 1.023 178 Y CA -0.978 57.208 58.100 0.143 0.000 1.143 178 Y CB 0.973 39.452 38.460 0.032 0.000 1.183 178 Y HN 0.306 nan 8.280 nan 0.000 0.485 179 R N 1.453 122.231 120.500 0.464 0.000 2.513 179 R HA 0.461 4.800 4.340 -0.003 0.000 0.301 179 R C -0.651 175.866 176.300 0.361 0.000 0.968 179 R CA -0.846 55.473 56.100 0.365 0.000 0.872 179 R CB 2.133 32.538 30.300 0.176 0.000 1.177 179 R HN 0.604 nan 8.270 nan 0.000 0.444 180 S N 1.184 116.983 115.700 0.165 0.000 2.565 180 S HA 0.135 4.603 4.470 -0.003 0.000 0.274 180 S C 0.636 175.190 174.600 -0.078 0.000 1.309 180 S CA -0.396 57.726 58.200 -0.130 0.000 1.043 180 S CB 0.704 63.513 63.200 -0.653 0.000 0.939 180 S HN 0.570 nan 8.310 nan 0.000 0.504 181 K N 1.926 122.294 120.400 -0.054 0.000 2.374 181 K HA 0.137 4.455 4.320 -0.003 0.000 0.196 181 K C 0.404 176.958 176.600 -0.077 0.000 1.023 181 K CA 0.040 56.298 56.287 -0.048 0.000 1.103 181 K CB 0.252 32.737 32.500 -0.025 0.000 0.848 181 K HN 0.440 nan 8.250 nan 0.000 0.528 182 K N 1.284 121.608 120.400 -0.128 0.000 2.130 182 K HA 0.159 4.477 4.320 -0.003 0.000 0.268 182 K C -0.985 175.528 176.600 -0.144 0.000 0.983 182 K CA -0.094 56.132 56.287 -0.103 0.000 0.893 182 K CB 1.405 33.872 32.500 -0.056 0.000 1.066 182 K HN -0.259 nan 8.250 nan 0.000 0.450 183 T N 3.464 117.972 114.554 -0.077 0.000 2.963 183 T HA 0.183 4.531 4.350 -0.003 0.000 0.343 183 T C -1.444 173.243 174.700 -0.021 0.000 1.146 183 T CA -0.587 61.470 62.100 -0.072 0.000 1.016 183 T CB 0.450 69.289 68.868 -0.049 0.000 1.046 183 T HN 0.467 nan 8.240 nan 0.000 0.496 184 D N 1.990 122.391 120.400 0.002 0.000 2.757 184 D HA 0.294 4.933 4.640 -0.003 0.000 0.249 184 D C 0.575 176.925 176.300 0.082 0.000 1.168 184 D CA -0.593 53.446 54.000 0.063 0.000 0.870 184 D CB 1.872 42.747 40.800 0.125 0.000 1.411 184 D HN 0.236 nan 8.370 nan 0.000 0.525 185 E N 1.190 121.423 120.200 0.055 0.000 2.338 185 E HA -0.046 4.303 4.350 -0.003 0.000 0.197 185 E C 0.815 177.456 176.600 0.069 0.000 1.007 185 E CA 0.713 57.145 56.400 0.053 0.000 0.849 185 E CB 0.121 29.841 29.700 0.033 0.000 0.774 185 E HN 0.269 nan 8.360 nan 0.000 0.506 186 N N -0.217 118.527 118.700 0.074 0.000 2.280 186 N HA 0.037 4.775 4.740 -0.003 0.000 0.192 186 N C -0.547 175.000 175.510 0.062 0.000 1.109 186 N CA -0.130 52.952 53.050 0.053 0.000 0.855 186 N CB 0.048 38.550 38.487 0.025 0.000 0.974 186 N HN 0.133 nan 8.380 nan 0.000 0.482 187 F N 2.097 122.025 119.950 -0.036 0.000 2.578 187 F HA 0.033 4.559 4.527 -0.003 0.000 0.381 187 F C 0.779 176.557 175.800 -0.037 0.000 1.069 187 F CA -0.040 57.925 58.000 -0.059 0.000 1.231 187 F CB 0.541 39.489 39.000 -0.088 0.000 1.086 187 F HN -0.302 nan 8.300 nan 0.000 0.564 188 K N 7.297 127.514 120.400 -0.306 0.000 2.281 188 K HA 0.282 4.601 4.320 -0.003 0.000 0.272 188 K C -0.637 175.939 176.600 -0.041 0.000 1.048 188 K CA -0.981 55.242 56.287 -0.107 0.000 0.898 188 K CB 1.134 33.549 32.500 -0.142 0.000 1.128 188 K HN 0.670 nan 8.250 nan 0.000 0.460 189 M N 7.095 126.818 119.600 0.205 0.000 2.185 189 M HA 0.280 4.759 4.480 -0.003 0.000 0.357 189 M C -2.206 174.187 176.300 0.155 0.000 1.260 189 M CA -1.681 53.791 55.300 0.287 0.000 1.124 189 M CB 0.744 33.520 32.600 0.294 0.000 1.600 189 M HN 0.381 nan 8.290 nan 0.000 0.467 190 P HA 0.380 nan 4.420 nan 0.000 0.276 190 P C -0.439 176.958 177.300 0.161 0.000 1.261 190 P CA -0.422 62.730 63.100 0.087 0.000 0.800 190 P CB 0.656 32.354 31.700 -0.005 0.000 1.066 191 G N -0.269 108.649 108.800 0.196 0.000 2.606 191 G HA2 0.363 4.322 3.960 -0.003 0.000 0.262 191 G HA3 0.363 4.322 3.960 -0.003 0.000 0.262 191 G C -1.038 174.071 174.900 0.349 0.000 1.394 191 G CA -0.799 44.454 45.100 0.255 0.000 1.044 191 G HN 0.452 nan 8.290 nan 0.000 0.553 192 F N 2.392 122.452 119.950 0.184 0.000 2.578 192 F HA 0.353 4.879 4.527 -0.002 0.000 0.376 192 F C 0.818 176.691 175.800 0.122 0.000 1.085 192 F CA 0.414 58.478 58.000 0.106 0.000 1.260 192 F CB 0.259 39.268 39.000 0.015 0.000 1.095 192 F HN 0.687 nan 8.300 nan 0.000 0.573 193 H N 3.532 122.106 119.070 -0.827 0.000 2.883 193 H HA 0.402 4.956 4.556 -0.003 0.000 0.277 193 H C -1.988 172.724 175.328 -1.026 0.000 1.451 193 H CA -1.199 54.416 56.048 -0.721 0.000 1.157 193 H CB 0.606 30.103 29.762 -0.442 0.000 1.851 193 H HN 0.504 nan 8.280 nan 0.000 0.566 194 F N -0.356 119.425 119.950 -0.282 0.000 2.579 194 F HA 0.596 5.120 4.527 -0.003 0.000 0.324 194 F C -0.257 175.446 175.800 -0.162 0.000 1.058 194 F CA -1.057 56.784 58.000 -0.266 0.000 0.944 194 F CB 2.512 41.430 39.000 -0.136 0.000 1.245 194 F HN 0.270 nan 8.300 nan 0.000 0.477 195 V N 1.439 121.367 119.914 0.024 0.000 2.482 195 V HA 0.290 4.408 4.120 -0.003 0.000 0.295 195 V C -1.172 174.801 176.094 -0.203 0.000 1.026 195 V CA -0.806 61.411 62.300 -0.138 0.000 0.856 195 V CB 1.556 33.253 31.823 -0.210 0.000 1.001 195 V HN 0.577 nan 8.190 nan 0.000 0.424 196 D N 3.385 123.655 120.400 -0.217 0.000 2.256 196 D HA 0.439 5.078 4.640 -0.003 0.000 0.250 196 D C -0.247 175.889 176.300 -0.273 0.000 1.093 196 D CA 0.157 54.062 54.000 -0.158 0.000 0.882 196 D CB 0.597 41.327 40.800 -0.117 0.000 1.185 196 D HN 0.519 nan 8.370 nan 0.000 0.437 197 H N 1.645 120.704 119.070 -0.019 0.000 2.690 197 H HA 0.494 5.048 4.556 -0.002 0.000 0.368 197 H C -0.337 175.001 175.328 0.017 0.000 1.150 197 H CA -0.690 55.359 56.048 0.001 0.000 1.174 197 H CB 2.371 32.126 29.762 -0.012 0.000 1.684 197 H HN 0.206 nan 8.280 nan 0.000 0.538 198 R N 2.906 123.517 120.500 0.184 0.000 2.575 198 R HA 0.249 4.587 4.340 -0.003 0.000 0.292 198 R C -1.671 174.743 176.300 0.189 0.000 1.246 198 R CA -0.521 55.675 56.100 0.160 0.000 0.973 198 R CB 0.974 31.347 30.300 0.121 0.000 1.187 198 R HN 0.534 nan 8.270 nan 0.000 0.478 199 L N 3.979 125.305 121.223 0.172 0.000 2.272 199 L HA 0.498 4.837 4.340 -0.003 0.000 0.289 199 L C -0.886 176.112 176.870 0.213 0.000 1.032 199 L CA -0.220 54.721 54.840 0.169 0.000 0.810 199 L CB 1.174 43.301 42.059 0.112 0.000 1.205 199 L HN 0.645 nan 8.230 nan 0.000 0.422 200 E N 3.852 124.177 120.200 0.207 0.000 2.266 200 E HA 0.380 4.728 4.350 -0.003 0.000 0.268 200 E C -1.280 175.406 176.600 0.142 0.000 0.879 200 E CA -1.005 55.502 56.400 0.178 0.000 0.762 200 E CB 2.486 32.278 29.700 0.154 0.000 1.199 200 E HN 0.422 nan 8.360 nan 0.000 0.422 201 R N 2.916 123.477 120.500 0.102 0.000 2.221 201 R HA 0.218 4.556 4.340 -0.003 0.000 0.327 201 R C 0.477 176.780 176.300 0.005 0.000 1.033 201 R CA 0.058 56.181 56.100 0.037 0.000 0.887 201 R CB 0.293 30.601 30.300 0.013 0.000 1.057 201 R HN 0.609 nan 8.270 nan 0.000 0.455 202 L N 1.740 122.952 121.223 -0.018 0.000 2.202 202 L HA 0.220 4.558 4.340 -0.003 0.000 0.205 202 L C 0.428 177.272 176.870 -0.043 0.000 1.083 202 L CA 0.703 55.529 54.840 -0.024 0.000 0.790 202 L CB 0.004 42.051 42.059 -0.018 0.000 0.942 202 L HN 0.571 nan 8.230 nan 0.000 0.452 203 E N -0.430 119.718 120.200 -0.087 0.000 2.430 203 E HA 0.399 4.747 4.350 -0.003 0.000 0.279 203 E C -1.396 175.105 176.600 -0.166 0.000 1.003 203 E CA -0.440 55.913 56.400 -0.079 0.000 0.801 203 E CB 2.558 32.251 29.700 -0.011 0.000 1.313 203 E HN 0.217 nan 8.360 nan 0.000 0.459 204 E N -0.914 119.228 120.200 -0.096 0.000 2.401 204 E HA 0.722 5.071 4.350 -0.003 0.000 0.280 204 E C -1.377 175.227 176.600 0.007 0.000 1.039 204 E CA -0.803 55.518 56.400 -0.131 0.000 0.814 204 E CB 1.589 31.181 29.700 -0.179 0.000 1.275 204 E HN 0.406 nan 8.360 nan 0.000 0.448 205 S N 1.324 117.053 115.700 0.048 0.000 2.578 205 S HA 0.407 4.875 4.470 -0.003 0.000 0.272 205 S C -1.118 173.507 174.600 0.041 0.000 1.145 205 S CA -0.408 57.829 58.200 0.061 0.000 0.835 205 S CB 1.286 64.549 63.200 0.106 0.000 1.104 205 S HN 0.704 nan 8.310 nan 0.000 0.458 206 D N 1.349 121.754 120.400 0.008 0.000 2.737 206 D HA -0.112 4.527 4.640 -0.003 0.000 0.243 206 D C -0.530 175.760 176.300 -0.018 0.000 1.109 206 D CA 1.361 55.360 54.000 -0.002 0.000 0.702 206 D CB -1.283 39.525 40.800 0.012 0.000 1.068 206 D HN 0.932 nan 8.370 nan 0.000 0.432 207 K N -0.109 120.270 120.400 -0.035 0.000 3.257 207 K HA -0.257 4.061 4.320 -0.003 0.000 0.270 207 K C 0.344 176.899 176.600 -0.075 0.000 0.984 207 K CA 1.145 57.399 56.287 -0.056 0.000 0.739 207 K CB -1.059 31.409 32.500 -0.053 0.000 1.351 207 K HN 0.559 nan 8.250 nan 0.000 0.463 208 E N -1.890 118.252 120.200 -0.096 0.000 2.971 208 E HA -0.301 4.047 4.350 -0.003 0.000 0.278 208 E C 0.560 177.076 176.600 -0.140 0.000 1.009 208 E CA 1.214 57.513 56.400 -0.168 0.000 0.862 208 E CB -0.787 28.824 29.700 -0.148 0.000 1.436 208 E HN 0.538 nan 8.360 nan 0.000 0.434 209 M N -0.544 119.029 119.600 -0.046 0.000 2.558 209 M HA 0.086 4.565 4.480 -0.003 0.000 0.255 209 M C 0.335 176.683 176.300 0.081 0.000 1.113 209 M CA 0.594 55.910 55.300 0.027 0.000 1.097 209 M CB 0.425 33.053 32.600 0.048 0.000 1.426 209 M HN 0.154 nan 8.290 nan 0.000 0.488 210 F N 0.495 120.352 119.950 -0.155 0.000 2.562 210 F HA 0.579 5.104 4.527 -0.002 0.000 0.319 210 F C -1.506 174.131 175.800 -0.272 0.000 1.154 210 F CA -1.179 56.720 58.000 -0.168 0.000 0.931 210 F CB 1.109 40.044 39.000 -0.108 0.000 1.198 210 F HN -0.416 nan 8.300 nan 0.000 0.444 211 V N 6.224 125.512 119.914 -1.043 0.000 2.760 211 V HA 0.569 4.687 4.120 -0.003 0.000 0.309 211 V C -1.155 174.395 176.094 -0.906 0.000 1.077 211 V CA -0.886 60.840 62.300 -0.956 0.000 0.910 211 V CB 2.117 33.252 31.823 -1.147 0.000 1.008 211 V HN 0.580 nan 8.190 nan 0.000 0.424 212 V N 4.618 124.152 119.914 -0.634 0.000 2.384 212 V HA 0.520 4.639 4.120 -0.003 0.000 0.287 212 V C -0.332 175.644 176.094 -0.196 0.000 1.020 212 V CA -0.499 61.568 62.300 -0.389 0.000 0.850 212 V CB 1.571 33.235 31.823 -0.265 0.000 0.987 212 V HN 0.921 nan 8.190 nan 0.000 0.436 213 Q N 2.402 122.129 119.800 -0.121 0.000 2.345 213 Q HA 0.591 4.930 4.340 -0.003 0.000 0.268 213 Q C -1.304 174.728 176.000 0.052 0.000 1.054 213 Q CA -0.808 54.993 55.803 -0.004 0.000 0.835 213 Q CB 3.039 31.796 28.738 0.032 0.000 1.339 213 Q HN 0.867 nan 8.270 nan 0.000 0.447 214 H N 0.475 119.548 119.070 0.005 0.000 2.637 214 H HA 0.444 4.998 4.556 -0.003 0.000 0.363 214 H C -1.637 173.719 175.328 0.047 0.000 1.131 214 H CA -0.476 55.576 56.048 0.007 0.000 1.183 214 H CB 1.719 31.488 29.762 0.011 0.000 1.637 214 H HN 0.621 nan 8.280 nan 0.000 0.531 215 E N 3.387 123.291 120.200 -0.492 0.000 2.293 215 E HA 0.228 4.577 4.350 -0.003 0.000 0.270 215 E C -1.714 174.756 176.600 -0.218 0.000 0.879 215 E CA -0.901 55.390 56.400 -0.182 0.000 0.756 215 E CB 1.502 31.171 29.700 -0.052 0.000 1.208 215 E HN 0.785 nan 8.360 nan 0.000 0.428 216 H N 1.914 120.963 119.070 -0.036 0.000 2.547 216 H HA 0.734 5.289 4.556 -0.003 0.000 0.342 216 H C -1.621 173.708 175.328 0.001 0.000 1.048 216 H CA -0.683 55.373 56.048 0.014 0.000 1.204 216 H CB 1.580 31.409 29.762 0.112 0.000 1.493 216 H HN 0.529 nan 8.280 nan 0.000 0.511 217 A N 4.467 127.440 122.820 0.256 0.000 2.422 217 A HA 0.613 4.931 4.320 -0.003 0.000 0.302 217 A C -1.562 176.027 177.584 0.009 0.000 1.041 217 A CA -0.575 51.465 52.037 0.005 0.000 0.708 217 A CB 1.556 20.489 19.000 -0.111 0.000 1.257 217 A HN 0.455 nan 8.150 nan 0.000 0.414 218 V N 1.223 121.066 119.914 -0.119 0.000 2.623 218 V HA 0.688 4.806 4.120 -0.003 0.000 0.304 218 V C 0.364 176.330 176.094 -0.213 0.000 1.054 218 V CA -0.439 61.789 62.300 -0.120 0.000 0.882 218 V CB 1.620 33.411 31.823 -0.053 0.000 1.002 218 V HN 1.399 nan 8.190 nan 0.000 0.424 219 A N 5.036 127.655 122.820 -0.335 0.000 2.320 219 A HA 0.850 5.169 4.320 -0.003 0.000 0.287 219 A C -0.094 177.318 177.584 -0.287 0.000 1.181 219 A CA -0.202 51.623 52.037 -0.354 0.000 0.831 219 A CB 0.390 18.945 19.000 -0.742 0.000 1.102 219 A HN 1.023 nan 8.150 nan 0.000 0.513 220 K N 1.265 121.553 120.400 -0.187 0.000 2.571 220 K HA 0.734 5.052 4.320 -0.003 0.000 0.289 220 K C -1.209 175.308 176.600 -0.138 0.000 1.028 220 K CA -0.687 55.482 56.287 -0.197 0.000 0.895 220 K CB 0.627 33.101 32.500 -0.044 0.000 1.534 220 K HN 0.290 nan 8.250 nan 0.000 0.421 221 F N -0.166 119.900 119.950 0.192 0.000 2.411 221 F HA 0.464 4.991 4.527 0.000 0.000 0.324 221 F C 0.729 176.681 175.800 0.253 0.000 1.086 221 F CA -0.878 57.296 58.000 0.291 0.000 1.028 221 F CB 1.284 40.401 39.000 0.195 0.000 1.284 221 F HN 0.576 nan 8.300 nan 0.000 0.501 222 C N 2.394 122.002 119.300 0.514 0.000 2.657 222 C HA -0.018 4.440 4.460 -0.003 0.000 0.420 222 C C 1.588 176.657 174.990 0.132 0.000 1.323 222 C CA -0.438 58.680 59.018 0.166 0.000 1.894 222 C CB -0.428 27.426 27.740 0.190 0.000 2.681 222 C HN 0.824 nan 8.230 nan 0.000 0.613 223 D N 2.647 123.069 120.400 0.036 0.000 2.178 223 D HA -0.029 4.609 4.640 -0.003 0.000 0.202 223 D C 0.817 177.139 176.300 0.037 0.000 0.974 223 D CA 0.993 55.016 54.000 0.038 0.000 0.841 223 D CB -0.220 40.581 40.800 0.001 0.000 0.953 223 D HN 0.625 nan 8.370 nan 0.000 0.478 224 L N 3.001 124.240 121.223 0.027 0.000 2.490 224 L HA 0.113 4.452 4.340 -0.003 0.000 0.274 224 L C -1.569 175.319 176.870 0.031 0.000 1.201 224 L CA -1.266 53.588 54.840 0.023 0.000 0.869 224 L CB -0.340 41.728 42.059 0.015 0.000 1.123 224 L HN -0.049 nan 8.230 nan 0.000 0.484 225 P HA 0.109 nan 4.420 nan 0.000 0.274 225 P C -0.755 176.552 177.300 0.011 0.000 1.246 225 P CA -0.471 62.637 63.100 0.014 0.000 0.795 225 P CB 1.324 33.028 31.700 0.007 0.000 1.006 226 S N 0.075 115.777 115.700 0.003 0.000 2.537 226 S HA 0.297 4.765 4.470 -0.003 0.000 0.301 226 S C 0.755 175.351 174.600 -0.006 0.000 1.092 226 S CA -0.710 57.490 58.200 -0.001 0.000 1.048 226 S CB 0.703 63.899 63.200 -0.008 0.000 1.053 226 S HN 0.206 nan 8.310 nan 0.000 0.501 227 K N 3.186 123.581 120.400 -0.007 0.000 2.379 227 K HA 0.293 4.611 4.320 -0.003 0.000 0.194 227 K C 0.860 177.453 176.600 -0.012 0.000 1.031 227 K CA 0.529 56.810 56.287 -0.009 0.000 1.037 227 K CB -0.153 32.341 32.500 -0.008 0.000 0.824 227 K HN 0.596 nan 8.250 nan 0.000 0.516 228 L N -0.809 120.405 121.223 -0.015 0.000 2.766 228 L HA 0.229 4.567 4.340 -0.003 0.000 0.242 228 L C 0.788 177.644 176.870 -0.022 0.000 1.136 228 L CA 0.180 55.009 54.840 -0.019 0.000 0.933 228 L CB 0.470 42.517 42.059 -0.021 0.000 1.241 228 L HN 0.248 nan 8.230 nan 0.000 0.522 229 G N 0.983 109.769 108.800 -0.024 0.000 2.137 229 G HA2 -0.250 3.708 3.960 -0.003 0.000 0.237 229 G HA3 -0.250 3.708 3.960 -0.003 0.000 0.237 229 G C 0.302 175.176 174.900 -0.043 0.000 1.002 229 G CA -0.188 44.893 45.100 -0.031 0.000 0.702 229 G HN 0.315 nan 8.290 nan 0.000 0.515 230 R N -0.813 119.663 120.500 -0.039 0.000 2.577 230 R HA 0.685 5.023 4.340 -0.003 0.000 0.269 230 R C 1.084 177.341 176.300 -0.071 0.000 1.084 230 R CA -0.566 55.506 56.100 -0.047 0.000 1.163 230 R CB 0.724 31.006 30.300 -0.031 0.000 1.100 230 R HN 0.237 nan 8.270 nan 0.000 0.547 231 L N 0.000 121.160 121.223 -0.104 0.000 2.949 231 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 231 L CA 0.000 54.704 54.840 -0.226 0.000 0.813 231 L CB 0.000 41.773 42.059 -0.477 0.000 0.961 231 L HN 0.000 nan 8.230 nan 0.000 0.502