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 3kop_1_F DATA FIRST_RESID -16 DATA SEQUENCE SDKIHHHHHH ENLYFQGXAR YINITLEKRG VTCKALLLDD VAPRTSKAVW DATA SEQUENCE DALPQSSQVF HGKYARNEIY NLVPAFAPKE PGAENTTVTP IPGDVCYFTF DATA SEQUENCE TSNDLKXXXX XXXXXXXXXX VQTIVDLAVF YGRNNLLLNG DTGWVPGNVF DATA SEQUENCE ATIVEGLDEX AAACQDIWXG GARDETLTFS RAE 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 -16 S HA 0.000 nan 4.470 nan 0.000 0.327 -16 S C 0.000 174.246 174.600 -0.591 0.000 1.055 -16 S CA 0.000 57.973 58.200 -0.379 0.000 1.107 -16 S CB 0.000 63.071 63.200 -0.215 0.000 0.593 -15 D N 1.479 121.724 120.400 -0.257 0.000 2.144 -15 D HA -0.070 4.558 4.640 -0.019 0.000 0.200 -15 D C 1.902 178.182 176.300 -0.034 0.000 0.978 -15 D CA 1.271 55.220 54.000 -0.084 0.000 0.833 -15 D CB -0.097 40.698 40.800 -0.009 0.000 0.961 -15 D HN 0.432 nan 8.370 nan 0.000 0.470 -14 K N 1.009 121.368 120.400 -0.067 0.000 2.009 -14 K HA -0.112 4.196 4.320 -0.019 0.000 0.210 -14 K C 2.301 178.887 176.600 -0.022 0.000 1.049 -14 K CA 0.650 56.930 56.287 -0.012 0.000 0.929 -14 K CB -0.921 31.551 32.500 -0.047 0.000 0.714 -14 K HN 0.302 nan 8.250 nan 0.000 0.440 -13 I N -0.107 120.364 120.570 -0.166 0.000 2.208 -13 I HA -0.312 3.846 4.170 -0.019 0.000 0.245 -13 I C 2.292 178.246 176.117 -0.271 0.000 1.097 -13 I CA 2.145 63.265 61.300 -0.300 0.000 1.363 -13 I CB -0.168 37.629 38.000 -0.338 0.000 1.051 -13 I HN 0.526 nan 8.210 nan 0.000 0.413 -12 H N -1.550 117.476 119.070 -0.073 0.000 2.290 -12 H HA -0.277 4.277 4.556 -0.004 0.000 0.298 -12 H C 2.231 177.645 175.328 0.143 0.000 1.087 -12 H CA 1.741 57.821 56.048 0.053 0.000 1.291 -12 H CB -0.188 29.622 29.762 0.079 0.000 1.369 -12 H HN 0.474 nan 8.280 nan 0.000 0.492 -11 H N -0.255 118.928 119.070 0.188 0.000 2.357 -11 H HA -0.152 4.390 4.556 -0.024 0.000 0.301 -11 H C 2.319 177.774 175.328 0.212 0.000 1.082 -11 H CA 1.992 58.143 56.048 0.171 0.000 1.342 -11 H CB -0.195 29.625 29.762 0.095 0.000 1.389 -11 H HN 0.398 nan 8.280 nan 0.000 0.511 -10 H N -0.725 118.339 119.070 -0.010 0.000 2.290 -10 H HA -0.161 4.388 4.556 -0.011 0.000 0.298 -10 H C 2.085 177.478 175.328 0.107 0.000 1.087 -10 H CA 2.273 58.293 56.048 -0.047 0.000 1.291 -10 H CB -0.162 29.555 29.762 -0.076 0.000 1.369 -10 H HN 0.425 nan 8.280 nan 0.000 0.492 -9 H N -1.138 118.076 119.070 0.241 0.000 2.319 -9 H HA -0.178 4.363 4.556 -0.025 0.000 0.297 -9 H C 2.353 177.752 175.328 0.118 0.000 1.097 -9 H CA 1.879 58.039 56.048 0.186 0.000 1.285 -9 H CB -0.994 28.886 29.762 0.198 0.000 1.368 -9 H HN 0.612 nan 8.280 nan 0.000 0.495 -8 H N -0.667 118.505 119.070 0.170 0.000 2.353 -8 H HA -0.129 4.414 4.556 -0.022 0.000 0.300 -8 H C 2.465 177.796 175.328 0.004 0.000 1.090 -8 H CA 2.029 58.124 56.048 0.078 0.000 1.327 -8 H CB -0.099 29.709 29.762 0.076 0.000 1.383 -8 H HN 0.466 nan 8.280 nan 0.000 0.508 -7 H N -0.476 118.525 119.070 -0.114 0.000 2.321 -7 H HA -0.097 4.447 4.556 -0.019 0.000 0.300 -7 H C 2.439 177.668 175.328 -0.166 0.000 1.087 -7 H CA 2.670 58.591 56.048 -0.212 0.000 1.319 -7 H CB -0.142 29.384 29.762 -0.393 0.000 1.379 -7 H HN 0.617 nan 8.280 nan 0.000 0.501 -6 E N 0.603 120.801 120.200 -0.003 0.000 2.085 -6 E HA -0.281 4.058 4.350 -0.019 0.000 0.194 -6 E C 2.024 178.737 176.600 0.189 0.000 0.994 -6 E CA 1.451 57.897 56.400 0.076 0.000 0.801 -6 E CB -1.084 28.714 29.700 0.163 0.000 0.743 -6 E HN 0.722 nan 8.360 nan 0.000 0.453 -5 N N -0.180 118.572 118.700 0.086 0.000 2.084 -5 N HA -0.068 4.660 4.740 -0.019 0.000 0.190 -5 N C 1.825 177.317 175.510 -0.031 0.000 1.030 -5 N CA 1.584 54.663 53.050 0.047 0.000 0.849 -5 N CB -0.288 38.166 38.487 -0.055 0.000 1.012 -5 N HN 0.426 nan 8.380 nan 0.000 0.423 -4 L N -0.821 120.296 121.223 -0.177 0.000 2.046 -4 L HA -0.173 4.155 4.340 -0.019 0.000 0.208 -4 L C 2.108 178.878 176.870 -0.168 0.000 1.077 -4 L CA 1.265 55.983 54.840 -0.204 0.000 0.747 -4 L CB -0.622 41.263 42.059 -0.289 0.000 0.896 -4 L HN 0.300 nan 8.230 nan 0.000 0.432 -3 Y N -0.052 120.065 120.300 -0.305 0.000 2.081 -3 Y HA -0.342 4.197 4.550 -0.019 0.000 0.280 -3 Y C 2.203 177.907 175.900 -0.325 0.000 1.163 -3 Y CA 1.835 59.717 58.100 -0.365 0.000 1.135 -3 Y CB -0.445 37.716 38.460 -0.497 0.000 0.970 -3 Y HN 0.016 nan 8.280 nan 0.000 0.498 -2 F N 0.545 120.444 119.950 -0.085 0.000 2.234 -2 F HA -0.179 4.335 4.527 -0.023 0.000 0.299 -2 F C 2.487 178.160 175.800 -0.212 0.000 1.087 -2 F CA 1.656 59.561 58.000 -0.159 0.000 1.340 -2 F CB -0.835 38.154 39.000 -0.018 0.000 1.031 -2 F HN 0.128 nan 8.300 nan 0.000 0.500 -1 Q N 0.184 119.979 119.800 -0.010 0.000 2.061 -1 Q HA -0.054 4.275 4.340 -0.019 0.000 0.204 -1 Q C 1.789 177.725 176.000 -0.106 0.000 0.984 -1 Q CA 1.011 56.786 55.803 -0.046 0.000 0.846 -1 Q CB -0.778 27.933 28.738 -0.044 0.000 0.902 -1 Q HN 0.417 nan 8.270 nan 0.000 0.421 3 R N 0.932 121.185 120.500 -0.411 0.000 2.832 3 R HA 0.878 5.206 4.340 -0.019 0.000 0.271 3 R C -1.459 174.582 176.300 -0.431 0.000 0.996 3 R CA -0.731 55.173 56.100 -0.327 0.000 0.977 3 R CB 1.256 31.265 30.300 -0.484 0.000 1.168 3 R HN 0.569 nan 8.270 nan 0.000 0.482 4 Y N 0.698 121.099 120.300 0.168 0.000 2.545 4 Y HA 0.533 5.072 4.550 -0.019 0.000 0.348 4 Y C 0.099 176.194 175.900 0.324 0.000 1.002 4 Y CA -1.263 56.958 58.100 0.202 0.000 1.039 4 Y CB 2.178 40.713 38.460 0.125 0.000 1.271 4 Y HN 0.558 nan 8.280 nan 0.000 0.467 5 I N -0.551 120.262 120.570 0.405 0.000 2.646 5 I HA 0.653 4.811 4.170 -0.019 0.000 0.299 5 I C -1.089 175.157 176.117 0.216 0.000 1.036 5 I CA -1.049 60.439 61.300 0.314 0.000 1.074 5 I CB 1.993 40.203 38.000 0.349 0.000 1.258 5 I HN 0.424 nan 8.210 nan 0.000 0.430 6 N N 5.307 124.087 118.700 0.133 0.000 2.498 6 N HA 0.598 5.326 4.740 -0.019 0.000 0.287 6 N C -0.963 174.540 175.510 -0.012 0.000 1.097 6 N CA -0.218 52.864 53.050 0.053 0.000 0.973 6 N CB 2.190 40.688 38.487 0.019 0.000 1.153 6 N HN 0.583 nan 8.380 nan 0.000 0.472 7 I N 1.216 121.734 120.570 -0.088 0.000 2.439 7 I HA 0.262 4.420 4.170 -0.019 0.000 0.285 7 I C -0.399 175.583 176.117 -0.224 0.000 1.021 7 I CA -0.392 60.741 61.300 -0.278 0.000 1.091 7 I CB 1.836 39.655 38.000 -0.302 0.000 1.242 7 I HN 0.169 nan 8.210 nan 0.000 0.439 8 T N 6.703 121.106 114.554 -0.252 0.000 2.886 8 T HA 0.553 4.891 4.350 -0.019 0.000 0.292 8 T C -0.406 174.194 174.700 -0.167 0.000 1.012 8 T CA -0.542 61.461 62.100 -0.162 0.000 0.982 8 T CB 1.841 70.641 68.868 -0.114 0.000 1.018 8 T HN 0.269 nan 8.240 nan 0.000 0.451 9 L N 3.310 124.456 121.223 -0.130 0.000 2.257 9 L HA 0.368 4.697 4.340 -0.019 0.000 0.290 9 L C 1.483 178.299 176.870 -0.090 0.000 1.044 9 L CA -0.587 54.185 54.840 -0.115 0.000 0.810 9 L CB 1.032 43.026 42.059 -0.107 0.000 1.193 9 L HN 0.687 nan 8.230 nan 0.000 0.425 10 E N 2.455 122.604 120.200 -0.085 0.000 2.112 10 E HA -0.165 4.173 4.350 -0.019 0.000 0.190 10 E C 1.569 178.133 176.600 -0.060 0.000 0.979 10 E CA 0.899 57.258 56.400 -0.068 0.000 0.814 10 E CB 0.304 29.967 29.700 -0.062 0.000 0.762 10 E HN 0.539 nan 8.360 nan 0.000 0.460 11 K N 1.220 121.582 120.400 -0.064 0.000 2.021 11 K HA -0.025 4.284 4.320 -0.019 0.000 0.205 11 K C 2.148 178.717 176.600 -0.053 0.000 1.047 11 K CA 0.660 56.913 56.287 -0.056 0.000 0.943 11 K CB 0.120 32.584 32.500 -0.060 0.000 0.725 11 K HN -0.117 nan 8.250 nan 0.000 0.439 12 R N -0.460 120.005 120.500 -0.058 0.000 2.237 12 R HA 0.009 4.338 4.340 -0.019 0.000 0.219 12 R C 0.797 177.067 176.300 -0.050 0.000 1.080 12 R CA 0.735 56.803 56.100 -0.053 0.000 0.995 12 R CB -0.070 30.195 30.300 -0.058 0.000 0.875 12 R HN 0.519 nan 8.270 nan 0.000 0.462 13 G N 0.828 109.596 108.800 -0.053 0.000 2.272 13 G HA2 -0.234 3.714 3.960 -0.019 0.000 0.280 13 G HA3 -0.234 3.714 3.960 -0.019 0.000 0.280 13 G C -0.253 174.618 174.900 -0.049 0.000 1.067 13 G CA 0.094 45.165 45.100 -0.048 0.000 0.902 13 G HN 0.148 nan 8.290 nan 0.000 0.500 14 V N 0.185 120.064 119.914 -0.058 0.000 2.495 14 V HA 0.797 4.905 4.120 -0.019 0.000 0.298 14 V C 0.380 176.434 176.094 -0.067 0.000 1.031 14 V CA -0.234 62.032 62.300 -0.057 0.000 0.871 14 V CB 2.053 33.840 31.823 -0.060 0.000 0.988 14 V HN 0.369 nan 8.190 nan 0.000 0.432 15 T N 3.639 118.160 114.554 -0.055 0.000 2.876 15 T HA 0.599 4.937 4.350 -0.019 0.000 0.289 15 T C -0.393 174.282 174.700 -0.043 0.000 1.014 15 T CA -0.438 61.627 62.100 -0.058 0.000 0.986 15 T CB 1.452 70.291 68.868 -0.048 0.000 1.021 15 T HN 1.020 nan 8.240 nan 0.000 0.458 16 C N 1.545 120.820 119.300 -0.042 0.000 2.913 16 C HA 0.900 5.348 4.460 -0.019 0.000 0.322 16 C C -0.744 174.249 174.990 0.006 0.000 1.292 16 C CA -1.117 57.892 59.018 -0.015 0.000 1.649 16 C CB 1.187 28.924 27.740 -0.007 0.000 2.139 16 C HN 0.959 nan 8.230 nan 0.000 0.475 17 K N 0.962 121.381 120.400 0.031 0.000 2.324 17 K HA 0.747 5.055 4.320 -0.019 0.000 0.253 17 K C -0.920 175.758 176.600 0.129 0.000 0.932 17 K CA -0.192 56.140 56.287 0.076 0.000 0.799 17 K CB 1.892 34.415 32.500 0.037 0.000 1.154 17 K HN 1.155 nan 8.250 nan 0.000 0.425 18 A N 3.764 126.703 122.820 0.197 0.000 2.371 18 A HA 0.466 4.775 4.320 -0.019 0.000 0.311 18 A C -1.491 176.242 177.584 0.249 0.000 1.068 18 A CA -0.817 51.329 52.037 0.183 0.000 0.744 18 A CB 1.181 20.244 19.000 0.106 0.000 1.239 18 A HN 0.693 nan 8.150 nan 0.000 0.435 19 L N 2.331 123.643 121.223 0.149 0.000 2.331 19 L HA 0.515 4.843 4.340 -0.019 0.000 0.278 19 L C -0.689 176.115 176.870 -0.110 0.000 1.106 19 L CA -0.248 54.520 54.840 -0.120 0.000 0.824 19 L CB 0.568 42.568 42.059 -0.098 0.000 1.142 19 L HN 0.603 nan 8.230 nan 0.000 0.443 20 L N 5.856 126.988 121.223 -0.151 0.000 2.331 20 L HA 0.271 4.599 4.340 -0.019 0.000 0.278 20 L C -0.078 176.746 176.870 -0.075 0.000 1.106 20 L CA 0.380 55.207 54.840 -0.022 0.000 0.824 20 L CB 0.852 42.938 42.059 0.045 0.000 1.142 20 L HN 0.582 nan 8.230 nan 0.000 0.443 21 L N 5.032 126.237 121.223 -0.030 0.000 2.536 21 L HA 0.151 4.480 4.340 -0.019 0.000 0.242 21 L C 0.821 177.621 176.870 -0.115 0.000 1.280 21 L CA -0.233 54.550 54.840 -0.096 0.000 1.221 21 L CB -0.313 41.697 42.059 -0.082 0.000 1.449 21 L HN 0.633 nan 8.230 nan 0.000 0.405 22 D N 1.099 121.423 120.400 -0.126 0.000 2.218 22 D HA -0.177 4.451 4.640 -0.019 0.000 0.204 22 D C 1.534 177.681 176.300 -0.255 0.000 0.976 22 D CA 1.308 55.259 54.000 -0.082 0.000 0.853 22 D CB 0.292 41.123 40.800 0.052 0.000 0.939 22 D HN 0.612 nan 8.370 nan 0.000 0.481 23 D N 0.684 120.642 120.400 -0.736 0.000 2.084 23 D HA -0.142 4.486 4.640 -0.019 0.000 0.196 23 D C 2.106 178.125 176.300 -0.469 0.000 0.985 23 D CA 1.463 54.741 54.000 -1.203 0.000 0.826 23 D CB -0.720 39.105 40.800 -1.626 0.000 0.978 23 D HN 0.304 nan 8.370 nan 0.000 0.456 24 V N -3.370 116.356 119.914 -0.313 0.000 3.565 24 V HA 0.622 4.731 4.120 -0.019 0.000 0.260 24 V C 1.267 177.292 176.094 -0.115 0.000 1.231 24 V CA 0.344 62.537 62.300 -0.179 0.000 1.100 24 V CB -0.149 31.581 31.823 -0.155 0.000 0.807 24 V HN 0.327 nan 8.190 nan 0.000 0.454 25 A N 1.340 124.101 122.820 -0.098 0.000 3.253 25 A HA 0.641 4.949 4.320 -0.019 0.000 0.290 25 A C -1.175 176.382 177.584 -0.045 0.000 0.950 25 A CA -0.777 51.228 52.037 -0.053 0.000 0.986 25 A CB 0.174 19.183 19.000 0.015 0.000 1.104 25 A HN 0.388 nan 8.150 nan 0.000 0.481 26 P HA -0.193 nan 4.420 nan 0.000 0.216 26 P C 1.370 178.651 177.300 -0.032 0.000 1.153 26 P CA 1.087 64.173 63.100 -0.022 0.000 0.848 26 P CB 0.183 31.885 31.700 0.003 0.000 0.787 27 R N -0.500 119.964 120.500 -0.061 0.000 2.066 27 R HA -0.027 4.302 4.340 -0.019 0.000 0.232 27 R C 2.439 178.652 176.300 -0.144 0.000 1.131 27 R CA 1.871 57.920 56.100 -0.086 0.000 0.955 27 R CB -1.348 28.892 30.300 -0.101 0.000 0.851 27 R HN 0.215 nan 8.270 nan 0.000 0.432 28 T N 0.603 115.032 114.554 -0.207 0.000 2.821 28 T HA -0.065 4.274 4.350 -0.019 0.000 0.267 28 T C 2.038 176.580 174.700 -0.262 0.000 1.046 28 T CA 1.379 63.251 62.100 -0.380 0.000 1.139 28 T CB -0.090 68.528 68.868 -0.417 0.000 0.871 28 T HN 0.174 nan 8.240 nan 0.000 0.454 29 S N 1.103 116.767 115.700 -0.060 0.000 2.368 29 S HA -0.099 4.360 4.470 -0.019 0.000 0.225 29 S C 2.017 176.672 174.600 0.091 0.000 1.030 29 S CA 1.198 59.447 58.200 0.081 0.000 0.999 29 S CB -0.218 63.045 63.200 0.105 0.000 0.844 29 S HN 0.534 nan 8.310 nan 0.000 0.459 30 K N 1.526 121.953 120.400 0.045 0.000 2.026 30 K HA -0.054 4.254 4.320 -0.019 0.000 0.208 30 K C 2.243 178.918 176.600 0.125 0.000 1.048 30 K CA 1.214 57.556 56.287 0.091 0.000 0.929 30 K CB -0.406 32.120 32.500 0.044 0.000 0.713 30 K HN 0.269 nan 8.250 nan 0.000 0.439 31 A N 0.708 123.562 122.820 0.056 0.000 1.908 31 A HA -0.122 4.186 4.320 -0.019 0.000 0.218 31 A C 2.254 179.989 177.584 0.252 0.000 1.181 31 A CA 1.835 53.956 52.037 0.140 0.000 0.627 31 A CB -0.695 18.328 19.000 0.039 0.000 0.818 31 A HN 0.193 nan 8.150 nan 0.000 0.445 32 V N -1.255 118.729 119.914 0.115 0.000 2.270 32 V HA -0.242 3.866 4.120 -0.019 0.000 0.245 32 V C 2.260 178.346 176.094 -0.013 0.000 1.043 32 V CA 1.682 63.968 62.300 -0.023 0.000 1.014 32 V CB -1.048 30.660 31.823 -0.192 0.000 0.645 32 V HN 0.848 nan 8.190 nan 0.000 0.447 33 W N 1.622 122.903 121.300 -0.032 0.000 2.302 33 W HA -0.265 4.385 4.660 -0.018 0.000 0.320 33 W C 2.113 178.617 176.519 -0.025 0.000 1.241 33 W CA 2.469 59.814 57.345 -0.001 0.000 1.264 33 W CB -0.493 28.982 29.460 0.025 0.000 1.154 33 W HN 0.366 nan 8.180 nan 0.000 0.483 34 D N 0.281 120.800 120.400 0.198 0.000 2.182 34 D HA -0.137 4.491 4.640 -0.019 0.000 0.201 34 D C 2.037 178.304 176.300 -0.056 0.000 0.986 34 D CA 2.047 56.112 54.000 0.109 0.000 0.847 34 D CB -0.623 40.269 40.800 0.153 0.000 0.942 34 D HN 0.187 nan 8.370 nan 0.000 0.467 35 A N -0.317 122.410 122.820 -0.156 0.000 2.308 35 A HA 0.207 4.515 4.320 -0.019 0.000 0.217 35 A C 0.896 178.275 177.584 -0.343 0.000 1.216 35 A CA -0.246 51.627 52.037 -0.275 0.000 0.864 35 A CB -0.042 18.629 19.000 -0.548 0.000 0.902 35 A HN 0.103 nan 8.150 nan 0.000 0.499 36 L N 1.757 122.776 121.223 -0.340 0.000 2.439 36 L HA 0.235 4.563 4.340 -0.019 0.000 0.269 36 L C -1.791 174.938 176.870 -0.234 0.000 1.179 36 L CA -1.552 53.112 54.840 -0.294 0.000 0.828 36 L CB 0.255 42.114 42.059 -0.332 0.000 1.106 36 L HN 0.197 nan 8.230 nan 0.000 0.467 37 P HA 0.215 nan 4.420 nan 0.000 0.279 37 P C -1.435 175.808 177.300 -0.095 0.000 1.252 37 P CA -0.614 62.421 63.100 -0.108 0.000 0.811 37 P CB 1.217 32.878 31.700 -0.066 0.000 1.035 38 Q N 0.146 119.931 119.800 -0.025 0.000 2.337 38 Q HA 0.556 4.885 4.340 -0.019 0.000 0.270 38 Q C -1.014 175.071 176.000 0.143 0.000 1.043 38 Q CA -0.381 55.426 55.803 0.008 0.000 0.794 38 Q CB 2.451 31.133 28.738 -0.094 0.000 1.281 38 Q HN 0.457 nan 8.270 nan 0.000 0.446 39 S N 1.104 116.867 115.700 0.104 0.000 2.603 39 S HA 0.726 5.184 4.470 -0.019 0.000 0.274 39 S C -1.482 173.163 174.600 0.075 0.000 1.168 39 S CA -0.244 58.010 58.200 0.090 0.000 0.963 39 S CB 1.251 64.472 63.200 0.034 0.000 1.078 39 S HN 0.575 nan 8.310 nan 0.000 0.477 40 S N 2.398 118.139 115.700 0.069 0.000 2.615 40 S HA 0.456 4.914 4.470 -0.019 0.000 0.268 40 S C -1.471 173.107 174.600 -0.037 0.000 1.146 40 S CA -0.584 57.640 58.200 0.040 0.000 0.818 40 S CB 1.431 64.692 63.200 0.101 0.000 1.111 40 S HN 0.937 nan 8.310 nan 0.000 0.465 41 Q N 1.589 121.325 119.800 -0.106 0.000 2.368 41 Q HA 0.213 4.541 4.340 -0.019 0.000 0.331 41 Q C -0.470 175.231 176.000 -0.497 0.000 1.086 41 Q CA 0.560 56.180 55.803 -0.305 0.000 1.031 41 Q CB 0.304 28.821 28.738 -0.369 0.000 1.125 41 Q HN 0.556 nan 8.270 nan 0.000 0.389 42 V N 5.688 125.296 119.914 -0.510 0.000 2.785 42 V HA 0.577 4.686 4.120 -0.019 0.000 0.300 42 V C -0.860 174.731 176.094 -0.838 0.000 1.062 42 V CA -0.253 61.752 62.300 -0.491 0.000 1.029 42 V CB 0.404 32.069 31.823 -0.262 0.000 1.024 42 V HN 0.768 nan 8.190 nan 0.000 0.477 43 F N 4.146 123.821 119.950 -0.458 0.000 2.565 43 F HA 0.464 4.979 4.527 -0.020 0.000 0.313 43 F C 0.033 175.600 175.800 -0.388 0.000 1.091 43 F CA -0.703 56.998 58.000 -0.499 0.000 0.915 43 F CB 1.364 39.836 39.000 -0.880 0.000 1.208 43 F HN 0.494 nan 8.300 nan 0.000 0.453 44 H N 1.009 120.103 119.070 0.040 0.000 2.548 44 H HA 0.392 4.936 4.556 -0.019 0.000 0.331 44 H C 0.097 175.554 175.328 0.216 0.000 1.093 44 H CA -0.199 55.926 56.048 0.129 0.000 1.367 44 H CB 1.517 31.387 29.762 0.180 0.000 1.455 44 H HN 0.833 nan 8.280 nan 0.000 0.519 45 G N 2.954 111.867 108.800 0.189 0.000 2.491 45 G HA2 0.044 3.992 3.960 -0.019 0.000 0.238 45 G HA3 0.044 3.992 3.960 -0.019 0.000 0.238 45 G C 0.497 175.544 174.900 0.245 0.000 1.277 45 G CA -0.372 44.840 45.100 0.187 0.000 0.851 45 G HN 0.724 nan 8.290 nan 0.000 0.573 46 K N 0.524 120.974 120.400 0.083 0.000 2.367 46 K HA 0.107 4.416 4.320 -0.019 0.000 0.195 46 K C 1.189 177.865 176.600 0.127 0.000 1.060 46 K CA 0.452 56.818 56.287 0.131 0.000 1.022 46 K CB 0.480 33.072 32.500 0.152 0.000 0.894 46 K HN 0.782 nan 8.250 nan 0.000 0.540 47 Y N -2.944 117.389 120.300 0.055 0.000 2.589 47 Y HA 0.456 4.994 4.550 -0.020 0.000 0.271 47 Y C 1.653 177.583 175.900 0.049 0.000 1.107 47 Y CA -0.186 57.930 58.100 0.026 0.000 1.273 47 Y CB -0.157 38.293 38.460 -0.017 0.000 1.266 47 Y HN -0.149 nan 8.280 nan 0.000 0.504 48 A N 0.923 123.599 122.820 -0.240 0.000 2.238 48 A HA 0.324 4.632 4.320 -0.019 0.000 0.208 48 A C 1.522 179.178 177.584 0.119 0.000 1.177 48 A CA 0.815 52.868 52.037 0.027 0.000 0.804 48 A CB -0.652 18.357 19.000 0.015 0.000 0.823 48 A HN 0.581 nan 8.150 nan 0.000 0.482 49 R N -1.510 119.014 120.500 0.039 0.000 3.891 49 R HA -0.184 4.145 4.340 -0.019 0.000 0.187 49 R C -0.770 175.502 176.300 -0.047 0.000 0.508 49 R CA 1.588 57.694 56.100 0.010 0.000 0.932 49 R CB -1.492 28.806 30.300 -0.004 0.000 0.917 49 R HN 0.513 nan 8.270 nan 0.000 0.590 50 N N 2.371 120.972 118.700 -0.164 0.000 3.245 50 N HA 0.076 4.804 4.740 -0.019 0.000 0.296 50 N C -0.914 174.241 175.510 -0.592 0.000 1.254 50 N CA 0.417 53.080 53.050 -0.645 0.000 1.190 50 N CB 0.708 38.703 38.487 -0.820 0.000 1.460 50 N HN 0.250 nan 8.380 nan 0.000 0.538 51 E N 1.604 121.574 120.200 -0.384 0.000 2.272 51 E HA 0.430 4.768 4.350 -0.019 0.000 0.269 51 E C -0.930 175.449 176.600 -0.369 0.000 0.877 51 E CA -0.703 55.400 56.400 -0.495 0.000 0.755 51 E CB 1.840 31.185 29.700 -0.592 0.000 1.192 51 E HN 0.318 nan 8.360 nan 0.000 0.422 52 I N 0.810 121.272 120.570 -0.180 0.000 2.846 52 I HA 0.749 4.907 4.170 -0.019 0.000 0.307 52 I C -1.257 174.931 176.117 0.119 0.000 1.053 52 I CA -0.914 60.333 61.300 -0.089 0.000 1.050 52 I CB 1.694 39.630 38.000 -0.106 0.000 1.239 52 I HN 0.589 nan 8.210 nan 0.000 0.439 53 Y N 1.317 121.646 120.300 0.048 0.000 2.713 53 Y HA 0.695 5.234 4.550 -0.019 0.000 0.335 53 Y C -1.716 174.343 175.900 0.265 0.000 1.222 53 Y CA -1.258 56.941 58.100 0.166 0.000 1.061 53 Y CB 0.635 39.170 38.460 0.124 0.000 1.314 53 Y HN 0.864 nan 8.280 nan 0.000 0.453 54 N N 0.814 119.770 118.700 0.426 0.000 2.577 54 N HA 0.723 5.451 4.740 -0.019 0.000 0.285 54 N C -2.021 173.777 175.510 0.480 0.000 1.309 54 N CA -0.920 52.349 53.050 0.364 0.000 0.798 54 N CB 2.069 40.716 38.487 0.267 0.000 1.463 54 N HN 0.888 nan 8.380 nan 0.000 0.518 55 L N 0.068 121.533 121.223 0.404 0.000 2.409 55 L HA 0.681 5.009 4.340 -0.019 0.000 0.272 55 L C -0.653 176.356 176.870 0.232 0.000 0.980 55 L CA -1.173 53.858 54.840 0.318 0.000 0.826 55 L CB 1.828 44.065 42.059 0.297 0.000 1.268 55 L HN 0.620 nan 8.230 nan 0.000 0.407 56 V N 0.960 120.989 119.914 0.191 0.000 2.962 56 V HA 0.730 4.839 4.120 -0.019 0.000 0.313 56 V C -2.720 173.458 176.094 0.139 0.000 1.099 56 V CA -2.638 59.768 62.300 0.177 0.000 0.971 56 V CB 1.920 33.875 31.823 0.221 0.000 1.028 56 V HN 0.442 nan 8.190 nan 0.000 0.430 57 P HA 0.271 nan 4.420 nan 0.000 0.267 57 P C 0.032 177.368 177.300 0.061 0.000 1.200 57 P CA 0.455 63.606 63.100 0.086 0.000 0.772 57 P CB 0.281 32.034 31.700 0.089 0.000 0.855 58 A N 2.470 125.258 122.820 -0.053 0.000 2.561 58 A HA 0.196 4.504 4.320 -0.019 0.000 0.234 58 A C 0.418 177.936 177.584 -0.111 0.000 1.055 58 A CA 0.395 52.295 52.037 -0.229 0.000 0.756 58 A CB -0.916 17.983 19.000 -0.167 0.000 0.986 58 A HN 0.647 nan 8.150 nan 0.000 0.505 59 F N -0.006 119.964 119.950 0.033 0.000 2.834 59 F HA 0.584 5.099 4.527 -0.020 0.000 0.332 59 F C 0.873 176.693 175.800 0.033 0.000 1.056 59 F CA -0.331 57.686 58.000 0.028 0.000 1.178 59 F CB -0.610 38.401 39.000 0.019 0.000 1.037 59 F HN 0.542 nan 8.300 nan 0.000 0.580 60 A N 1.939 124.771 122.820 0.020 0.000 2.340 60 A HA 0.568 4.876 4.320 -0.019 0.000 0.268 60 A C -1.358 176.246 177.584 0.034 0.000 1.100 60 A CA -1.064 51.031 52.037 0.097 0.000 0.803 60 A CB -0.051 18.960 19.000 0.019 0.000 1.043 60 A HN 0.113 nan 8.150 nan 0.000 0.488 61 P HA -0.051 nan 4.420 nan 0.000 0.217 61 P C -0.144 177.158 177.300 0.003 0.000 1.150 61 P CA 1.487 64.603 63.100 0.026 0.000 0.832 61 P CB 0.043 31.762 31.700 0.032 0.000 0.787 62 K N -1.486 118.909 120.400 -0.008 0.000 2.498 62 K HA 0.366 4.674 4.320 -0.019 0.000 0.254 62 K C -0.577 175.993 176.600 -0.049 0.000 0.933 62 K CA -0.974 55.297 56.287 -0.026 0.000 0.806 62 K CB 1.871 34.358 32.500 -0.021 0.000 1.301 62 K HN -0.339 nan 8.250 nan 0.000 0.432 63 E N 2.519 122.685 120.200 -0.057 0.000 2.415 63 E HA 0.017 4.355 4.350 -0.019 0.000 0.262 63 E C -1.503 175.032 176.600 -0.107 0.000 1.038 63 E CA -1.719 54.635 56.400 -0.076 0.000 0.921 63 E CB 0.476 30.149 29.700 -0.044 0.000 0.950 63 E HN 0.536 nan 8.360 nan 0.000 0.438 64 P HA -0.041 nan 4.420 nan 0.000 0.225 64 P C 0.590 177.801 177.300 -0.148 0.000 1.156 64 P CA 1.086 64.062 63.100 -0.206 0.000 0.787 64 P CB 0.310 31.787 31.700 -0.373 0.000 0.802 65 G N 0.382 109.108 108.800 -0.122 0.000 2.796 65 G HA2 -0.046 3.902 3.960 -0.019 0.000 0.226 65 G HA3 -0.046 3.902 3.960 -0.019 0.000 0.226 65 G C -0.071 174.770 174.900 -0.100 0.000 1.381 65 G CA -0.449 44.599 45.100 -0.087 0.000 0.867 65 G HN 0.457 nan 8.290 nan 0.000 0.552 66 A N 0.193 122.970 122.820 -0.072 0.000 2.522 66 A HA 0.536 4.844 4.320 -0.019 0.000 0.256 66 A C 0.620 178.154 177.584 -0.083 0.000 1.086 66 A CA 1.628 53.622 52.037 -0.072 0.000 0.763 66 A CB 0.169 19.139 19.000 -0.051 0.000 1.024 66 A HN 1.154 nan 8.150 nan 0.000 0.502 67 E N 2.446 122.589 120.200 -0.095 0.000 2.307 67 E HA 0.271 4.609 4.350 -0.019 0.000 0.280 67 E C -0.503 176.047 176.600 -0.082 0.000 0.900 67 E CA -0.618 55.727 56.400 -0.091 0.000 0.790 67 E CB 0.769 30.402 29.700 -0.112 0.000 1.261 67 E HN 0.760 nan 8.360 nan 0.000 0.405 68 N N 2.374 121.029 118.700 -0.074 0.000 2.714 68 N HA -0.177 4.551 4.740 -0.019 0.000 0.252 68 N C -0.898 174.567 175.510 -0.076 0.000 1.014 68 N CA 1.455 54.462 53.050 -0.072 0.000 0.735 68 N CB -0.874 37.574 38.487 -0.065 0.000 0.924 68 N HN 0.576 nan 8.380 nan 0.000 0.540 69 T N -3.119 111.387 114.554 -0.081 0.000 2.899 69 T HA 0.499 4.837 4.350 -0.019 0.000 0.295 69 T C 0.476 175.122 174.700 -0.091 0.000 1.033 69 T CA -0.059 61.988 62.100 -0.087 0.000 1.084 69 T CB 1.953 70.775 68.868 -0.077 0.000 0.979 69 T HN 0.223 nan 8.240 nan 0.000 0.532 70 T N 0.207 114.706 114.554 -0.091 0.000 2.903 70 T HA 0.494 4.832 4.350 -0.019 0.000 0.299 70 T C 0.645 175.315 174.700 -0.049 0.000 1.093 70 T CA -0.310 61.733 62.100 -0.094 0.000 1.002 70 T CB 1.404 70.202 68.868 -0.118 0.000 1.127 70 T HN 0.971 nan 8.240 nan 0.000 0.488 71 V N 0.897 120.773 119.914 -0.064 0.000 3.528 71 V HA 0.396 4.505 4.120 -0.019 0.000 0.294 71 V C 0.706 176.834 176.094 0.055 0.000 1.404 71 V CA 0.466 62.796 62.300 0.050 0.000 1.065 71 V CB -0.212 31.623 31.823 0.020 0.000 0.904 71 V HN 0.947 nan 8.190 nan 0.000 0.435 72 T N 0.033 114.553 114.554 -0.055 0.000 3.466 72 T HA 0.486 4.824 4.350 -0.019 0.000 0.297 72 T C -2.483 172.114 174.700 -0.172 0.000 1.640 72 T CA -1.533 60.523 62.100 -0.073 0.000 1.631 72 T CB 0.615 69.448 68.868 -0.058 0.000 0.928 72 T HN 0.370 nan 8.240 nan 0.000 0.688 73 P HA 0.409 nan 4.420 nan 0.000 0.271 73 P C 0.128 177.217 177.300 -0.352 0.000 1.218 73 P CA -0.550 62.242 63.100 -0.513 0.000 0.780 73 P CB 0.996 31.888 31.700 -1.346 0.000 0.901 74 I N -1.391 119.055 120.570 -0.206 0.000 3.023 74 I HA 0.662 4.820 4.170 -0.019 0.000 0.312 74 I C -2.826 173.292 176.117 0.002 0.000 1.056 74 I CA -3.732 57.518 61.300 -0.084 0.000 1.033 74 I CB 1.820 39.784 38.000 -0.060 0.000 1.233 74 I HN -0.007 nan 8.210 nan 0.000 0.462 75 P HA 0.156 nan 4.420 nan 0.000 0.264 75 P C 0.627 177.973 177.300 0.077 0.000 1.193 75 P CA 1.216 64.358 63.100 0.070 0.000 0.763 75 P CB 0.660 32.391 31.700 0.051 0.000 0.810 76 G N 1.996 110.866 108.800 0.115 0.000 2.217 76 G HA2 -0.199 3.750 3.960 -0.019 0.000 0.246 76 G HA3 -0.199 3.750 3.960 -0.019 0.000 0.246 76 G C 0.024 174.977 174.900 0.088 0.000 0.990 76 G CA -0.292 44.864 45.100 0.093 0.000 0.627 76 G HN 0.495 nan 8.290 nan 0.000 0.522 77 D N 0.435 120.902 120.400 0.111 0.000 2.443 77 D HA 0.449 5.077 4.640 -0.019 0.000 0.239 77 D C 0.429 176.829 176.300 0.166 0.000 1.136 77 D CA 0.401 54.457 54.000 0.094 0.000 0.879 77 D CB 1.675 42.519 40.800 0.072 0.000 1.195 77 D HN 0.259 nan 8.370 nan 0.000 0.443 78 V N 2.657 122.574 119.914 0.005 0.000 2.444 78 V HA 0.320 4.428 4.120 -0.019 0.000 0.294 78 V C 0.054 176.076 176.094 -0.119 0.000 1.022 78 V CA -0.741 61.525 62.300 -0.058 0.000 0.850 78 V CB 1.661 33.311 31.823 -0.288 0.000 0.992 78 V HN 0.660 nan 8.190 nan 0.000 0.426 79 C N 4.218 123.652 119.300 0.222 0.000 2.529 79 C HA 0.700 5.148 4.460 -0.019 0.000 0.329 79 C C -0.699 174.535 174.990 0.406 0.000 1.194 79 C CA -0.846 58.323 59.018 0.251 0.000 1.779 79 C CB 1.572 29.405 27.740 0.155 0.000 2.322 79 C HN 0.826 nan 8.230 nan 0.000 0.500 80 Y N 1.690 122.008 120.300 0.030 0.000 2.350 80 Y HA 0.742 5.281 4.550 -0.019 0.000 0.338 80 Y C -1.317 174.346 175.900 -0.395 0.000 0.961 80 Y CA -1.155 56.904 58.100 -0.069 0.000 1.100 80 Y CB 0.607 38.967 38.460 -0.166 0.000 1.179 80 Y HN 0.613 nan 8.280 nan 0.000 0.454 81 F N 2.753 122.658 119.950 -0.077 0.000 2.540 81 F HA 0.514 5.030 4.527 -0.018 0.000 0.317 81 F C -0.018 175.478 175.800 -0.507 0.000 1.104 81 F CA -0.950 56.871 58.000 -0.297 0.000 0.913 81 F CB 2.233 40.891 39.000 -0.569 0.000 1.170 81 F HN 0.272 nan 8.300 nan 0.000 0.450 82 T N 3.780 118.186 114.554 -0.247 0.000 2.744 82 T HA 0.585 4.923 4.350 -0.019 0.000 0.291 82 T C -0.857 173.607 174.700 -0.393 0.000 0.957 82 T CA -0.185 61.777 62.100 -0.229 0.000 1.002 82 T CB 0.134 68.974 68.868 -0.046 0.000 0.919 82 T HN 0.197 nan 8.240 nan 0.000 0.468 83 F N 1.233 121.199 119.950 0.028 0.000 2.618 83 F HA 0.666 5.182 4.527 -0.019 0.000 0.332 83 F C 1.010 176.809 175.800 -0.002 0.000 1.061 83 F CA -1.044 56.964 58.000 0.014 0.000 0.974 83 F CB 1.558 40.551 39.000 -0.011 0.000 1.310 83 F HN 0.510 nan 8.300 nan 0.000 0.491 84 T N -3.052 111.643 114.554 0.235 0.000 2.938 84 T HA 0.330 4.668 4.350 -0.019 0.000 0.285 84 T C 0.751 175.499 174.700 0.079 0.000 1.028 84 T CA -0.373 61.796 62.100 0.115 0.000 1.005 84 T CB 1.278 70.193 68.868 0.078 0.000 1.157 84 T HN 0.424 nan 8.240 nan 0.000 0.550 85 S N 0.746 116.472 115.700 0.043 0.000 2.402 85 S HA -0.165 4.293 4.470 -0.019 0.000 0.233 85 S C 1.802 176.399 174.600 -0.006 0.000 1.030 85 S CA 1.656 59.866 58.200 0.016 0.000 1.003 85 S CB -0.777 62.431 63.200 0.015 0.000 0.813 85 S HN 0.802 nan 8.310 nan 0.000 0.477 86 N N 1.108 119.810 118.700 0.004 0.000 2.244 86 N HA -0.071 4.658 4.740 -0.019 0.000 0.183 86 N C 1.264 176.754 175.510 -0.033 0.000 1.016 86 N CA 1.086 54.130 53.050 -0.009 0.000 0.866 86 N CB -0.056 38.434 38.487 0.005 0.000 0.980 86 N HN 0.306 nan 8.380 nan 0.000 0.430 87 D N 0.418 120.801 120.400 -0.028 0.000 2.117 87 D HA -0.097 4.531 4.640 -0.019 0.000 0.197 87 D C 1.746 177.919 176.300 -0.213 0.000 0.987 87 D CA 1.060 55.001 54.000 -0.099 0.000 0.829 87 D CB 0.085 40.852 40.800 -0.055 0.000 0.961 87 D HN 0.306 nan 8.370 nan 0.000 0.460 88 L N 0.088 121.188 121.223 -0.204 0.000 2.388 88 L HA 0.089 4.417 4.340 -0.019 0.000 0.209 88 L C 1.616 178.401 176.870 -0.142 0.000 1.061 88 L CA 0.144 54.841 54.840 -0.238 0.000 0.834 88 L CB -0.279 41.627 42.059 -0.255 0.000 1.029 88 L HN -0.141 nan 8.230 nan 0.000 0.473 105 Q N 1.680 121.493 119.800 0.022 0.000 2.226 105 Q HA 0.834 5.162 4.340 -0.019 0.000 0.256 105 Q C -0.120 175.897 176.000 0.029 0.000 0.962 105 Q CA -0.563 55.255 55.803 0.024 0.000 0.887 105 Q CB 1.976 30.730 28.738 0.027 0.000 1.282 105 Q HN 0.789 nan 8.270 nan 0.000 0.449 106 T N 3.370 117.936 114.554 0.019 0.000 2.767 106 T HA 0.467 4.805 4.350 -0.019 0.000 0.288 106 T C -0.573 174.133 174.700 0.010 0.000 0.963 106 T CA -0.452 61.657 62.100 0.014 0.000 1.019 106 T CB 0.332 69.191 68.868 -0.014 0.000 0.923 106 T HN 0.308 nan 8.240 nan 0.000 0.468 107 I N 3.359 123.955 120.570 0.043 0.000 2.530 107 I HA 0.476 4.634 4.170 -0.019 0.000 0.297 107 I C -0.065 176.062 176.117 0.016 0.000 1.011 107 I CA -1.336 59.997 61.300 0.056 0.000 1.107 107 I CB 1.711 39.781 38.000 0.116 0.000 1.285 107 I HN 0.295 nan 8.210 nan 0.000 0.436 108 V N 4.264 124.148 119.914 -0.050 0.000 2.435 108 V HA 0.327 4.436 4.120 -0.019 0.000 0.290 108 V C -0.275 175.827 176.094 0.014 0.000 1.030 108 V CA -0.624 61.557 62.300 -0.198 0.000 0.881 108 V CB 1.944 33.468 31.823 -0.498 0.000 0.983 108 V HN 0.675 nan 8.190 nan 0.000 0.445 109 D N 5.014 125.460 120.400 0.077 0.000 2.329 109 D HA 0.398 5.027 4.640 -0.019 0.000 0.232 109 D C -0.812 175.643 176.300 0.258 0.000 1.088 109 D CA -0.198 53.966 54.000 0.274 0.000 0.835 109 D CB 1.249 42.281 40.800 0.386 0.000 1.078 109 D HN 0.383 nan 8.370 nan 0.000 0.495 110 L N 2.893 124.265 121.223 0.248 0.000 2.280 110 L HA 0.680 5.009 4.340 -0.019 0.000 0.287 110 L C 0.105 177.240 176.870 0.441 0.000 1.023 110 L CA -0.775 54.182 54.840 0.194 0.000 0.819 110 L CB 1.609 43.494 42.059 -0.290 0.000 1.212 110 L HN 0.388 nan 8.230 nan 0.000 0.420 111 A N 3.704 126.813 122.820 0.482 0.000 2.401 111 A HA 0.858 5.166 4.320 -0.019 0.000 0.310 111 A C -0.985 176.780 177.584 0.302 0.000 1.075 111 A CA -0.528 51.749 52.037 0.400 0.000 0.746 111 A CB 2.009 21.245 19.000 0.393 0.000 1.277 111 A HN 0.365 nan 8.150 nan 0.000 0.425 112 V N 1.945 121.924 119.914 0.109 0.000 2.487 112 V HA 0.445 4.553 4.120 -0.019 0.000 0.298 112 V C -1.244 174.764 176.094 -0.143 0.000 1.028 112 V CA -0.225 62.129 62.300 0.091 0.000 0.860 112 V CB 1.117 33.007 31.823 0.110 0.000 0.991 112 V HN 0.714 nan 8.190 nan 0.000 0.427 113 F N 5.195 125.228 119.950 0.138 0.000 2.404 113 F HA 0.378 4.894 4.527 -0.018 0.000 0.354 113 F C 0.700 176.547 175.800 0.079 0.000 1.122 113 F CA -0.451 57.587 58.000 0.064 0.000 1.080 113 F CB 1.058 40.070 39.000 0.020 0.000 1.131 113 F HN 0.696 nan 8.300 nan 0.000 0.471 114 Y N 0.534 120.906 120.300 0.119 0.000 2.444 114 Y HA 0.708 5.246 4.550 -0.019 0.000 0.249 114 Y C 0.607 176.555 175.900 0.080 0.000 1.134 114 Y CA -0.335 57.809 58.100 0.074 0.000 1.261 114 Y CB -0.043 38.434 38.460 0.028 0.000 1.143 114 Y HN 0.441 nan 8.280 nan 0.000 0.523 115 G N 1.109 109.769 108.800 -0.233 0.000 2.921 115 G HA2 0.604 4.552 3.960 -0.019 0.000 0.291 115 G HA3 0.604 4.552 3.960 -0.019 0.000 0.291 115 G C -1.351 173.497 174.900 -0.086 0.000 1.370 115 G CA -1.400 43.609 45.100 -0.152 0.000 0.847 115 G HN 0.324 nan 8.290 nan 0.000 0.532 116 R N -1.877 118.584 120.500 -0.063 0.000 2.944 116 R HA 0.636 4.965 4.340 -0.019 0.000 0.233 116 R C -0.404 175.870 176.300 -0.042 0.000 1.346 116 R CA -0.530 55.546 56.100 -0.040 0.000 1.082 116 R CB 0.396 30.683 30.300 -0.022 0.000 1.434 116 R HN 0.305 nan 8.270 nan 0.000 0.510 117 N N 0.096 118.779 118.700 -0.029 0.000 2.756 117 N HA -0.142 4.587 4.740 -0.019 0.000 0.248 117 N C -1.596 173.911 175.510 -0.005 0.000 1.062 117 N CA 0.769 53.811 53.050 -0.013 0.000 0.696 117 N CB -1.425 37.056 38.487 -0.010 0.000 0.946 117 N HN 0.645 nan 8.380 nan 0.000 0.548 118 N N 0.509 119.204 118.700 -0.008 0.000 2.405 118 N HA 0.575 5.303 4.740 -0.019 0.000 0.299 118 N C -0.096 175.445 175.510 0.051 0.000 1.075 118 N CA -0.344 52.721 53.050 0.024 0.000 0.884 118 N CB 1.656 40.148 38.487 0.008 0.000 1.194 118 N HN 0.143 nan 8.380 nan 0.000 0.491 119 L N 1.583 122.877 121.223 0.117 0.000 2.381 119 L HA 0.427 4.756 4.340 -0.019 0.000 0.274 119 L C -0.018 177.009 176.870 0.262 0.000 0.988 119 L CA -0.596 54.363 54.840 0.198 0.000 0.824 119 L CB 2.131 44.297 42.059 0.179 0.000 1.263 119 L HN 0.293 nan 8.230 nan 0.000 0.410 120 L N 5.359 126.789 121.223 0.345 0.000 2.399 120 L HA 0.331 4.659 4.340 -0.019 0.000 0.257 120 L C -0.934 176.178 176.870 0.405 0.000 1.236 120 L CA -0.016 55.079 54.840 0.424 0.000 1.144 120 L CB 0.294 42.610 42.059 0.429 0.000 1.379 120 L HN 0.362 nan 8.230 nan 0.000 0.414 121 L N 3.065 124.405 121.223 0.195 0.000 2.526 121 L HA 0.529 4.857 4.340 -0.019 0.000 0.263 121 L C -1.067 175.597 176.870 -0.344 0.000 0.943 121 L CA -0.355 54.362 54.840 -0.204 0.000 0.859 121 L CB 1.943 43.648 42.059 -0.590 0.000 1.313 121 L HN 0.412 nan 8.230 nan 0.000 0.406 122 N N 1.842 120.233 118.700 -0.516 0.000 2.571 122 N HA 0.623 5.352 4.740 -0.019 0.000 0.273 122 N C 0.303 175.573 175.510 -0.399 0.000 1.340 122 N CA -0.329 52.321 53.050 -0.665 0.000 0.789 122 N CB 1.362 39.080 38.487 -1.283 0.000 1.514 122 N HN 0.532 nan 8.380 nan 0.000 0.499 123 G N -1.180 107.429 108.800 -0.317 0.000 2.920 123 G HA2 -0.048 3.900 3.960 -0.019 0.000 0.208 123 G HA3 -0.048 3.900 3.960 -0.019 0.000 0.208 123 G C 0.014 174.811 174.900 -0.172 0.000 1.159 123 G CA 0.155 45.131 45.100 -0.207 0.000 0.784 123 G HN 0.618 nan 8.290 nan 0.000 0.535 124 D N 0.361 120.640 120.400 -0.201 0.000 2.144 124 D HA -0.026 4.602 4.640 -0.019 0.000 0.207 124 D C 2.571 178.804 176.300 -0.112 0.000 0.970 124 D CA 1.899 55.812 54.000 -0.145 0.000 0.853 124 D CB -0.052 40.654 40.800 -0.157 0.000 1.007 124 D HN 0.438 nan 8.370 nan 0.000 0.469 125 T N -3.846 110.633 114.554 -0.125 0.000 3.009 125 T HA 0.497 4.835 4.350 -0.019 0.000 0.267 125 T C 1.113 175.769 174.700 -0.073 0.000 0.942 125 T CA 0.587 62.647 62.100 -0.066 0.000 0.883 125 T CB 1.524 70.388 68.868 -0.008 0.000 1.192 125 T HN 0.296 nan 8.240 nan 0.000 0.524 126 G N 1.203 109.908 108.800 -0.159 0.000 2.578 126 G HA2 -0.142 3.806 3.960 -0.019 0.000 0.232 126 G HA3 -0.142 3.806 3.960 -0.019 0.000 0.232 126 G C -1.048 173.724 174.900 -0.212 0.000 1.176 126 G CA -0.527 44.430 45.100 -0.239 0.000 0.968 126 G HN 0.477 nan 8.290 nan 0.000 0.583 127 W N 0.955 122.258 121.300 0.005 0.000 2.216 127 W HA 0.452 5.102 4.660 -0.016 0.000 0.326 127 W C 0.811 177.377 176.519 0.078 0.000 1.319 127 W CA 0.304 57.673 57.345 0.039 0.000 1.213 127 W CB 1.163 30.646 29.460 0.037 0.000 1.171 127 W HN 0.786 nan 8.180 nan 0.000 0.557 128 V N 2.313 122.468 119.914 0.401 0.000 2.315 128 V HA 0.358 4.466 4.120 -0.019 0.000 0.265 128 V C -2.539 173.832 176.094 0.462 0.000 1.019 128 V CA -2.848 59.681 62.300 0.382 0.000 0.824 128 V CB 0.049 32.090 31.823 0.363 0.000 1.072 128 V HN 0.256 nan 8.190 nan 0.000 0.448 129 P HA 0.377 nan 4.420 nan 0.000 0.268 129 P C 0.518 177.915 177.300 0.161 0.000 1.205 129 P CA 0.807 64.035 63.100 0.214 0.000 0.771 129 P CB 1.029 32.775 31.700 0.077 0.000 0.858 130 G N 1.781 110.545 108.800 -0.060 0.000 2.416 130 G HA2 0.312 4.261 3.960 -0.019 0.000 0.329 130 G HA3 0.312 4.261 3.960 -0.019 0.000 0.329 130 G C -0.656 174.034 174.900 -0.349 0.000 1.173 130 G CA -0.569 44.109 45.100 -0.704 0.000 0.929 130 G HN 0.308 nan 8.290 nan 0.000 0.475 131 N N 0.554 119.075 118.700 -0.300 0.000 2.442 131 N HA 0.192 4.920 4.740 -0.019 0.000 0.265 131 N C 0.030 175.541 175.510 0.002 0.000 1.138 131 N CA -0.188 52.797 53.050 -0.109 0.000 0.956 131 N CB 1.768 40.199 38.487 -0.093 0.000 1.067 131 N HN 0.155 nan 8.380 nan 0.000 0.474 132 V N 4.615 124.523 119.914 -0.011 0.000 2.389 132 V HA 0.134 4.243 4.120 -0.019 0.000 0.264 132 V C 0.646 176.775 176.094 0.059 0.000 1.049 132 V CA -0.151 62.150 62.300 0.001 0.000 0.932 132 V CB -0.630 31.160 31.823 -0.055 0.000 1.011 132 V HN 0.658 nan 8.190 nan 0.000 0.475 133 F N 2.697 122.640 119.950 -0.013 0.000 2.746 133 F HA 0.876 5.390 4.527 -0.021 0.000 0.320 133 F C 0.378 176.188 175.800 0.016 0.000 1.097 133 F CA -0.063 57.928 58.000 -0.015 0.000 1.195 133 F CB 0.240 39.235 39.000 -0.009 0.000 1.056 133 F HN 0.427 nan 8.300 nan 0.000 0.562 134 A N 0.102 122.622 122.820 -0.499 0.000 2.612 134 A HA 0.747 5.056 4.320 -0.019 0.000 0.293 134 A C -1.049 176.417 177.584 -0.195 0.000 1.075 134 A CA -0.580 51.263 52.037 -0.325 0.000 0.680 134 A CB 1.024 19.784 19.000 -0.400 0.000 1.279 134 A HN 0.105 nan 8.150 nan 0.000 0.411 135 T N 1.654 116.156 114.554 -0.086 0.000 2.881 135 T HA 0.472 4.810 4.350 -0.019 0.000 0.291 135 T C -0.264 174.450 174.700 0.025 0.000 0.990 135 T CA -0.134 61.950 62.100 -0.027 0.000 0.976 135 T CB 0.658 69.514 68.868 -0.021 0.000 0.970 135 T HN 0.487 nan 8.240 nan 0.000 0.438 136 I N 3.680 124.275 120.570 0.041 0.000 2.587 136 I HA 0.035 4.193 4.170 -0.019 0.000 0.284 136 I C 1.507 177.663 176.117 0.066 0.000 1.134 136 I CA 0.087 61.424 61.300 0.063 0.000 1.410 136 I CB 0.777 38.814 38.000 0.062 0.000 1.392 136 I HN 0.554 nan 8.210 nan 0.000 0.545 137 V N 1.509 121.475 119.914 0.085 0.000 3.645 137 V HA 0.356 4.465 4.120 -0.019 0.000 0.275 137 V C 0.486 176.605 176.094 0.042 0.000 1.356 137 V CA 0.240 62.586 62.300 0.076 0.000 1.051 137 V CB -0.282 31.618 31.823 0.128 0.000 0.828 137 V HN 0.728 nan 8.190 nan 0.000 0.441 138 E N 0.173 120.393 120.200 0.033 0.000 2.308 138 E HA 0.589 4.927 4.350 -0.019 0.000 0.275 138 E C 0.419 177.026 176.600 0.012 0.000 0.890 138 E CA -0.381 56.025 56.400 0.009 0.000 0.754 138 E CB 1.807 31.497 29.700 -0.016 0.000 1.207 138 E HN 0.378 nan 8.360 nan 0.000 0.426 139 G N 1.646 110.450 108.800 0.008 0.000 2.136 139 G HA2 -0.286 3.663 3.960 -0.019 0.000 0.242 139 G HA3 -0.286 3.663 3.960 -0.019 0.000 0.242 139 G C 0.588 175.497 174.900 0.015 0.000 0.989 139 G CA 0.486 45.589 45.100 0.005 0.000 0.682 139 G HN 0.478 nan 8.290 nan 0.000 0.522 140 L N 0.665 121.905 121.223 0.029 0.000 2.046 140 L HA 0.106 4.434 4.340 -0.019 0.000 0.208 140 L C 2.265 179.166 176.870 0.051 0.000 1.077 140 L CA 2.946 57.815 54.840 0.048 0.000 0.747 140 L CB -0.399 41.695 42.059 0.059 0.000 0.896 140 L HN 0.220 nan 8.230 nan 0.000 0.432 141 D N -0.453 119.972 120.400 0.042 0.000 2.104 141 D HA -0.127 4.501 4.640 -0.019 0.000 0.194 141 D C 1.057 177.373 176.300 0.027 0.000 0.994 141 D CA 0.900 54.925 54.000 0.042 0.000 0.830 141 D CB -0.173 40.647 40.800 0.034 0.000 0.959 141 D HN 0.449 nan 8.370 nan 0.000 0.452 145 A N 0.614 123.414 122.820 -0.033 0.000 1.933 145 A HA 0.306 4.614 4.320 -0.019 0.000 0.218 145 A C 2.321 179.870 177.584 -0.058 0.000 1.175 145 A CA 2.443 54.468 52.037 -0.020 0.000 0.628 145 A CB -0.865 18.136 19.000 0.002 0.000 0.814 145 A HN 1.602 nan 8.150 nan 0.000 0.444 146 A N -1.053 121.713 122.820 -0.090 0.000 1.930 146 A HA -0.138 4.170 4.320 -0.019 0.000 0.217 146 A C 2.269 179.771 177.584 -0.137 0.000 1.175 146 A CA 1.619 53.597 52.037 -0.097 0.000 0.627 146 A CB -1.164 17.778 19.000 -0.095 0.000 0.815 146 A HN 0.593 nan 8.150 nan 0.000 0.443 147 C N -1.047 118.083 119.300 -0.283 0.000 2.440 147 C HA -0.084 4.365 4.460 -0.019 0.000 0.278 147 C C 2.792 177.666 174.990 -0.193 0.000 1.295 147 C CA 1.100 59.866 59.018 -0.421 0.000 1.738 147 C CB -1.225 25.800 27.740 -1.190 0.000 1.987 147 C HN 0.775 nan 8.230 nan 0.000 0.492 148 Q N 1.036 120.748 119.800 -0.147 0.000 2.077 148 Q HA -0.294 4.034 4.340 -0.019 0.000 0.206 148 Q C 1.650 177.759 176.000 0.182 0.000 0.989 148 Q CA 2.432 58.344 55.803 0.182 0.000 0.853 148 Q CB -0.282 28.561 28.738 0.175 0.000 0.907 148 Q HN 0.713 nan 8.270 nan 0.000 0.418 149 D N -0.491 119.940 120.400 0.052 0.000 2.183 149 D HA -0.098 4.530 4.640 -0.019 0.000 0.203 149 D C 1.769 178.077 176.300 0.012 0.000 0.969 149 D CA 0.934 54.942 54.000 0.013 0.000 0.842 149 D CB -0.026 40.764 40.800 -0.017 0.000 0.957 149 D HN 0.371 nan 8.370 nan 0.000 0.484 150 I N -0.195 120.399 120.570 0.040 0.000 2.226 150 I HA -0.106 4.052 4.170 -0.019 0.000 0.245 150 I C 1.269 177.459 176.117 0.122 0.000 1.100 150 I CA 0.187 61.527 61.300 0.067 0.000 1.374 150 I CB -0.288 37.760 38.000 0.081 0.000 1.057 150 I HN 0.252 nan 8.210 nan 0.000 0.413 154 G N -0.796 107.969 108.800 -0.058 0.000 2.663 154 G HA2 0.414 4.362 3.960 -0.019 0.000 0.686 154 G HA3 0.414 4.362 3.960 -0.019 0.000 0.686 154 G C 0.474 175.354 174.900 -0.033 0.000 1.288 154 G CA 0.489 45.567 45.100 -0.037 0.000 0.836 154 G HN 1.575 nan 8.290 nan 0.000 0.584 155 A N 0.096 122.892 122.820 -0.042 0.000 2.430 155 A HA 0.483 4.791 4.320 -0.019 0.000 0.243 155 A C 1.234 178.751 177.584 -0.112 0.000 1.254 155 A CA 0.292 52.275 52.037 -0.089 0.000 0.914 155 A CB 0.067 18.988 19.000 -0.132 0.000 0.998 155 A HN 0.608 nan 8.150 nan 0.000 0.515 156 R N 1.558 122.012 120.500 -0.078 0.000 2.484 156 R HA 0.078 4.406 4.340 -0.019 0.000 0.293 156 R C -0.544 175.710 176.300 -0.077 0.000 1.023 156 R CA 0.393 56.449 56.100 -0.073 0.000 1.037 156 R CB -0.004 30.267 30.300 -0.050 0.000 0.951 156 R HN 0.356 nan 8.270 nan 0.000 0.418 157 D N 0.372 120.722 120.400 -0.083 0.000 3.059 157 D HA -0.181 4.448 4.640 -0.019 0.000 0.220 157 D C -0.083 176.165 176.300 -0.086 0.000 1.169 157 D CA 1.349 55.304 54.000 -0.075 0.000 0.902 157 D CB -0.451 40.316 40.800 -0.055 0.000 1.116 157 D HN 0.538 nan 8.370 nan 0.000 0.417 158 E N 0.158 120.290 120.200 -0.113 0.000 2.191 158 E HA 0.545 4.883 4.350 -0.019 0.000 0.278 158 E C -0.854 175.659 176.600 -0.144 0.000 0.972 158 E CA -0.199 56.130 56.400 -0.118 0.000 0.804 158 E CB 1.078 30.706 29.700 -0.120 0.000 1.110 158 E HN -0.073 nan 8.360 nan 0.000 0.394 159 T N 4.060 118.543 114.554 -0.119 0.000 2.861 159 T HA 0.450 4.788 4.350 -0.019 0.000 0.287 159 T C -1.160 173.475 174.700 -0.108 0.000 1.003 159 T CA -0.627 61.407 62.100 -0.110 0.000 0.977 159 T CB 0.769 69.592 68.868 -0.076 0.000 0.996 159 T HN 0.404 nan 8.240 nan 0.000 0.448 160 L N 3.338 124.504 121.223 -0.095 0.000 2.287 160 L HA 0.640 4.968 4.340 -0.019 0.000 0.287 160 L C -0.464 176.361 176.870 -0.075 0.000 1.022 160 L CA 0.196 54.968 54.840 -0.113 0.000 0.814 160 L CB 1.160 43.174 42.059 -0.076 0.000 1.217 160 L HN 0.624 nan 8.230 nan 0.000 0.420 161 T N 5.710 120.160 114.554 -0.173 0.000 2.809 161 T HA 0.527 4.865 4.350 -0.019 0.000 0.284 161 T C -0.761 173.819 174.700 -0.201 0.000 0.992 161 T CA -0.015 62.033 62.100 -0.087 0.000 0.957 161 T CB 0.347 69.178 68.868 -0.062 0.000 0.942 161 T HN 0.210 nan 8.240 nan 0.000 0.439 162 F N 2.712 122.666 119.950 0.006 0.000 2.415 162 F HA 0.622 5.138 4.527 -0.020 0.000 0.348 162 F C 0.985 176.761 175.800 -0.040 0.000 1.119 162 F CA -0.608 57.402 58.000 0.018 0.000 1.069 162 F CB 1.415 40.455 39.000 0.066 0.000 1.124 162 F HN 0.559 nan 8.300 nan 0.000 0.472 163 S N 2.391 118.150 115.700 0.098 0.000 2.588 163 S HA 0.692 5.151 4.470 -0.019 0.000 0.275 163 S C -0.893 173.673 174.600 -0.056 0.000 1.130 163 S CA -1.412 56.773 58.200 -0.024 0.000 0.855 163 S CB 1.698 64.875 63.200 -0.038 0.000 1.116 163 S HN 0.593 nan 8.310 nan 0.000 0.472 164 R N 0.716 121.088 120.500 -0.215 0.000 2.491 164 R HA 0.595 4.923 4.340 -0.019 0.000 0.283 164 R C 0.161 176.459 176.300 -0.003 0.000 1.072 164 R CA -0.028 55.909 56.100 -0.271 0.000 1.048 164 R CB 0.596 30.485 30.300 -0.685 0.000 0.983 164 R HN 0.811 nan 8.270 nan 0.000 0.450 165 A N 2.504 125.428 122.820 0.173 0.000 2.301 165 A HA 0.449 4.758 4.320 -0.019 0.000 0.298 165 A C 0.620 178.320 177.584 0.193 0.000 1.185 165 A CA -0.400 51.740 52.037 0.172 0.000 0.830 165 A CB 0.473 19.606 19.000 0.220 0.000 1.112 165 A HN 0.842 nan 8.150 nan 0.000 0.508 166 E N 0.000 120.267 120.200 0.112 0.000 2.725 166 E HA 0.000 4.338 4.350 -0.019 0.000 0.291 166 E CA 0.000 56.460 56.400 0.100 0.000 0.976 166 E CB 0.000 29.731 29.700 0.052 0.000 0.812 166 E HN 0.000 nan 8.360 nan 0.000 0.440