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 1r6c_1_X DATA FIRST_RESID 1 DATA SEQUENCE MLNQELELSL NMAFARAREH RHEFMTVEHL LLALLSNPSA REALEACSVD DATA SEQUENCE LVALRQELEA FIEQTTPVLP ASEEERDTQP TLSFQRVLQR AVFHVQSSGR DATA SEQUENCE NEVTGANVLV AIFSEQESQA AYLLRKHEVS RLDVVNFISH GT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.282 176.300 -0.031 0.000 1.140 1 M CA 0.000 55.275 55.300 -0.041 0.000 0.988 1 M CB 0.000 32.558 32.600 -0.070 0.000 1.302 2 L N 2.826 124.035 121.223 -0.023 0.000 2.380 2 L HA 0.277 4.617 4.340 -0.000 0.000 0.273 2 L C 0.382 177.250 176.870 -0.003 0.000 1.138 2 L CA -0.148 54.686 54.840 -0.010 0.000 0.832 2 L CB 0.450 42.509 42.059 -0.001 0.000 1.124 2 L HN 0.395 nan 8.230 nan 0.000 0.454 3 N N 1.840 120.542 118.700 0.003 0.000 2.445 3 N HA 0.027 4.767 4.740 -0.000 0.000 0.264 3 N C 0.638 176.155 175.510 0.012 0.000 1.227 3 N CA -0.739 52.315 53.050 0.006 0.000 0.963 3 N CB 1.081 39.574 38.487 0.009 0.000 1.188 3 N HN 0.680 nan 8.380 nan 0.000 0.491 4 Q N 0.004 119.811 119.800 0.011 0.000 2.096 4 Q HA -0.259 4.081 4.340 -0.000 0.000 0.208 4 Q C 1.151 177.163 176.000 0.020 0.000 0.993 4 Q CA 1.822 57.633 55.803 0.014 0.000 0.862 4 Q CB 0.043 28.788 28.738 0.012 0.000 0.915 4 Q HN 0.659 nan 8.270 nan 0.000 0.416 5 E N 0.235 120.448 120.200 0.022 0.000 2.106 5 E HA -0.167 4.183 4.350 -0.000 0.000 0.192 5 E C 1.957 178.576 176.600 0.032 0.000 0.984 5 E CA 0.701 57.117 56.400 0.027 0.000 0.806 5 E CB -0.325 29.392 29.700 0.027 0.000 0.750 5 E HN 0.354 nan 8.360 nan 0.000 0.458 6 L N 1.472 122.713 121.223 0.029 0.000 2.072 6 L HA -0.074 4.266 4.340 -0.000 0.000 0.205 6 L C 2.241 179.139 176.870 0.046 0.000 1.079 6 L CA 1.846 56.706 54.840 0.033 0.000 0.752 6 L CB -0.472 41.601 42.059 0.023 0.000 0.906 6 L HN 0.055 nan 8.230 nan 0.000 0.436 7 E N -0.627 119.596 120.200 0.038 0.000 2.085 7 E HA -0.284 4.066 4.350 -0.000 0.000 0.194 7 E C 2.215 178.848 176.600 0.054 0.000 0.994 7 E CA 1.679 58.103 56.400 0.042 0.000 0.801 7 E CB -0.258 29.454 29.700 0.022 0.000 0.743 7 E HN 0.480 nan 8.360 nan 0.000 0.453 8 L N 0.711 121.962 121.223 0.047 0.000 2.017 8 L HA -0.161 4.179 4.340 -0.000 0.000 0.208 8 L C 2.271 179.186 176.870 0.076 0.000 1.073 8 L CA 2.043 56.915 54.840 0.052 0.000 0.745 8 L CB -0.621 41.462 42.059 0.041 0.000 0.894 8 L HN -0.014 nan 8.230 nan 0.000 0.432 9 S N -0.200 115.546 115.700 0.075 0.000 2.359 9 S HA -0.158 4.312 4.470 -0.000 0.000 0.224 9 S C 1.938 176.626 174.600 0.146 0.000 1.035 9 S CA 1.805 60.060 58.200 0.091 0.000 1.018 9 S CB -0.557 62.683 63.200 0.066 0.000 0.876 9 S HN 0.482 nan 8.310 nan 0.000 0.448 10 L N 1.613 122.938 121.223 0.169 0.000 2.046 10 L HA -0.138 4.202 4.340 -0.000 0.000 0.208 10 L C 2.228 179.319 176.870 0.369 0.000 1.077 10 L CA 0.937 55.956 54.840 0.298 0.000 0.747 10 L CB -0.732 41.496 42.059 0.281 0.000 0.896 10 L HN 0.270 nan 8.230 nan 0.000 0.432 11 N N -0.313 118.515 118.700 0.212 0.000 2.120 11 N HA -0.152 4.588 4.740 -0.000 0.000 0.188 11 N C 1.867 177.500 175.510 0.205 0.000 1.024 11 N CA 1.274 54.425 53.050 0.169 0.000 0.852 11 N CB -0.164 38.367 38.487 0.072 0.000 1.003 11 N HN 0.251 nan 8.380 nan 0.000 0.424 12 M N 0.521 120.221 119.600 0.167 0.000 2.117 12 M HA -0.014 4.466 4.480 -0.000 0.000 0.262 12 M C 2.142 178.545 176.300 0.171 0.000 1.065 12 M CA 0.856 56.240 55.300 0.140 0.000 1.114 12 M CB -0.885 31.779 32.600 0.106 0.000 1.361 12 M HN 0.102 nan 8.290 nan 0.000 0.408 13 A N -0.324 122.623 122.820 0.212 0.000 1.902 13 A HA -0.160 4.160 4.320 -0.000 0.000 0.217 13 A C 1.976 179.650 177.584 0.151 0.000 1.181 13 A CA 1.375 53.532 52.037 0.201 0.000 0.623 13 A CB -0.937 18.214 19.000 0.253 0.000 0.818 13 A HN 0.355 nan 8.150 nan 0.000 0.443 14 F N 0.082 120.089 119.950 0.096 0.000 2.113 14 F HA -0.071 4.456 4.527 -0.000 0.000 0.297 14 F C 2.794 178.618 175.800 0.041 0.000 1.103 14 F CA 1.269 59.296 58.000 0.044 0.000 1.248 14 F CB -0.360 38.656 39.000 0.026 0.000 0.999 14 F HN 0.254 nan 8.300 nan 0.000 0.475 15 A N -0.343 122.620 122.820 0.238 0.000 1.969 15 A HA -0.191 4.129 4.320 -0.000 0.000 0.218 15 A C 2.274 179.918 177.584 0.099 0.000 1.169 15 A CA 1.575 53.695 52.037 0.138 0.000 0.635 15 A CB -0.720 18.343 19.000 0.104 0.000 0.810 15 A HN 0.332 nan 8.150 nan 0.000 0.445 16 R N -0.453 120.119 120.500 0.119 0.000 2.075 16 R HA -0.068 4.272 4.340 -0.000 0.000 0.232 16 R C 2.305 178.684 176.300 0.132 0.000 1.126 16 R CA 1.312 57.493 56.100 0.135 0.000 0.963 16 R CB -0.356 30.040 30.300 0.159 0.000 0.858 16 R HN 0.438 nan 8.270 nan 0.000 0.435 17 A N 1.009 123.888 122.820 0.099 0.000 1.933 17 A HA -0.143 4.177 4.320 -0.000 0.000 0.218 17 A C 2.113 179.691 177.584 -0.011 0.000 1.175 17 A CA 1.202 53.270 52.037 0.051 0.000 0.628 17 A CB -0.336 18.658 19.000 -0.010 0.000 0.814 17 A HN 0.339 nan 8.150 nan 0.000 0.444 18 R N -0.862 119.649 120.500 0.018 0.000 2.075 18 R HA -0.113 4.227 4.340 -0.000 0.000 0.232 18 R C 2.206 178.485 176.300 -0.036 0.000 1.126 18 R CA 1.397 57.502 56.100 0.007 0.000 0.963 18 R CB -0.273 30.052 30.300 0.042 0.000 0.858 18 R HN 0.554 nan 8.270 nan 0.000 0.435 19 E N 0.275 120.445 120.200 -0.050 0.000 2.085 19 E HA -0.180 4.170 4.350 -0.000 0.000 0.194 19 E C 1.559 178.013 176.600 -0.243 0.000 0.994 19 E CA 1.382 57.702 56.400 -0.134 0.000 0.801 19 E CB -0.035 29.576 29.700 -0.149 0.000 0.743 19 E HN 0.388 nan 8.360 nan 0.000 0.453 20 H N -0.416 118.507 119.070 -0.244 0.000 2.551 20 H HA 0.211 4.767 4.556 -0.000 0.000 0.266 20 H C 0.362 175.504 175.328 -0.310 0.000 0.977 20 H CA 0.903 56.714 56.048 -0.395 0.000 1.163 20 H CB 0.229 29.439 29.762 -0.921 0.000 1.381 20 H HN 0.098 nan 8.280 nan 0.000 0.581 21 R N 0.407 120.847 120.500 -0.100 0.000 3.770 21 R HA -0.174 4.166 4.340 -0.000 0.000 0.305 21 R C -0.623 175.688 176.300 0.017 0.000 1.184 21 R CA 0.262 56.340 56.100 -0.037 0.000 0.823 21 R CB -2.504 27.779 30.300 -0.028 0.000 1.285 21 R HN 0.575 nan 8.270 nan 0.000 0.499 22 H N 0.351 119.404 119.070 -0.028 0.000 2.964 22 H HA -0.012 4.544 4.556 -0.000 0.000 0.328 22 H C 1.229 176.438 175.328 -0.199 0.000 1.030 22 H CA -0.195 55.774 56.048 -0.132 0.000 1.445 22 H CB 0.788 30.483 29.762 -0.112 0.000 1.449 22 H HN 0.247 nan 8.280 nan 0.000 0.581 23 E N 3.193 123.292 120.200 -0.169 0.000 2.106 23 E HA -0.092 4.258 4.350 -0.000 0.000 0.192 23 E C -0.279 176.264 176.600 -0.095 0.000 0.984 23 E CA 0.938 57.253 56.400 -0.142 0.000 0.806 23 E CB 0.300 29.925 29.700 -0.125 0.000 0.750 23 E HN 0.446 nan 8.360 nan 0.000 0.458 24 F N -2.222 117.648 119.950 -0.133 0.000 2.664 24 F HA 0.581 5.108 4.527 0.000 0.000 0.317 24 F C -0.896 174.634 175.800 -0.450 0.000 1.108 24 F CA -1.444 56.414 58.000 -0.236 0.000 0.957 24 F CB 1.151 40.052 39.000 -0.165 0.000 1.365 24 F HN -0.387 nan 8.300 nan 0.000 0.475 25 M N 2.402 121.857 119.600 -0.242 0.000 2.197 25 M HA 0.411 4.891 4.480 -0.000 0.000 0.301 25 M C -0.618 175.599 176.300 -0.137 0.000 0.987 25 M CA -0.570 54.348 55.300 -0.636 0.000 0.921 25 M CB 2.553 34.686 32.600 -0.777 0.000 1.569 25 M HN 0.956 nan 8.290 nan 0.000 0.431 26 T N -1.232 113.417 114.554 0.157 0.000 2.893 26 T HA 0.315 4.665 4.350 -0.000 0.000 0.279 26 T C 0.886 175.833 174.700 0.412 0.000 0.991 26 T CA -0.795 61.505 62.100 0.333 0.000 0.950 26 T CB 1.366 70.448 68.868 0.357 0.000 1.223 26 T HN 0.438 nan 8.240 nan 0.000 0.585 27 V N 0.687 120.755 119.914 0.256 0.000 2.568 27 V HA -0.113 4.007 4.120 -0.000 0.000 0.253 27 V C 2.290 178.450 176.094 0.111 0.000 1.072 27 V CA 2.237 64.610 62.300 0.121 0.000 1.084 27 V CB -1.168 30.677 31.823 0.037 0.000 0.676 27 V HN 0.899 nan 8.190 nan 0.000 0.469 28 E N -0.652 119.654 120.200 0.177 0.000 2.106 28 E HA -0.149 4.201 4.350 -0.000 0.000 0.192 28 E C 2.146 178.802 176.600 0.094 0.000 0.984 28 E CA 1.596 58.064 56.400 0.114 0.000 0.806 28 E CB -0.344 29.463 29.700 0.177 0.000 0.750 28 E HN 0.763 nan 8.360 nan 0.000 0.458 29 H N -0.513 118.629 119.070 0.120 0.000 2.387 29 H HA -0.095 4.461 4.556 -0.000 0.000 0.299 29 H C 2.075 177.473 175.328 0.116 0.000 1.090 29 H CA 1.117 57.236 56.048 0.118 0.000 1.332 29 H CB -0.063 29.785 29.762 0.144 0.000 1.386 29 H HN 0.108 nan 8.280 nan 0.000 0.516 30 L N 1.131 122.495 121.223 0.234 0.000 2.017 30 L HA -0.143 4.197 4.340 -0.000 0.000 0.208 30 L C 2.399 179.261 176.870 -0.013 0.000 1.073 30 L CA 1.163 56.019 54.840 0.026 0.000 0.745 30 L CB -0.884 41.007 42.059 -0.281 0.000 0.894 30 L HN 0.128 nan 8.230 nan 0.000 0.432 31 L N -0.952 120.255 121.223 -0.027 0.000 2.046 31 L HA -0.177 4.163 4.340 -0.000 0.000 0.208 31 L C 2.327 179.177 176.870 -0.035 0.000 1.077 31 L CA 1.808 56.613 54.840 -0.058 0.000 0.747 31 L CB -0.911 41.095 42.059 -0.088 0.000 0.896 31 L HN 0.383 nan 8.230 nan 0.000 0.432 32 L N -0.103 121.113 121.223 -0.011 0.000 2.046 32 L HA -0.093 4.247 4.340 -0.000 0.000 0.208 32 L C 2.487 179.365 176.870 0.012 0.000 1.077 32 L CA 2.080 56.913 54.840 -0.011 0.000 0.747 32 L CB -1.049 40.998 42.059 -0.020 0.000 0.896 32 L HN 0.282 nan 8.230 nan 0.000 0.432 33 A N -0.637 122.209 122.820 0.043 0.000 1.933 33 A HA -0.138 4.182 4.320 -0.000 0.000 0.218 33 A C 2.215 179.818 177.584 0.032 0.000 1.175 33 A CA 1.811 53.883 52.037 0.059 0.000 0.628 33 A CB -0.868 18.193 19.000 0.101 0.000 0.814 33 A HN 0.506 nan 8.150 nan 0.000 0.444 34 L N -0.362 120.867 121.223 0.009 0.000 2.275 34 L HA -0.077 4.263 4.340 -0.000 0.000 0.215 34 L C 2.080 178.946 176.870 -0.007 0.000 1.119 34 L CA 0.368 55.206 54.840 -0.003 0.000 0.790 34 L CB -0.457 41.587 42.059 -0.025 0.000 0.919 34 L HN 0.379 nan 8.230 nan 0.000 0.443 35 L N -0.391 120.824 121.223 -0.014 0.000 2.353 35 L HA -0.135 4.205 4.340 -0.000 0.000 0.220 35 L C 2.244 179.109 176.870 -0.009 0.000 1.133 35 L CA 1.353 56.180 54.840 -0.021 0.000 0.798 35 L CB -0.417 41.622 42.059 -0.034 0.000 0.922 35 L HN 0.398 nan 8.230 nan 0.000 0.445 36 S N -2.455 113.247 115.700 0.005 0.000 2.578 36 S HA 0.033 4.503 4.470 -0.000 0.000 0.231 36 S C 0.616 175.227 174.600 0.019 0.000 0.994 36 S CA -0.627 57.580 58.200 0.012 0.000 0.956 36 S CB -0.226 62.985 63.200 0.018 0.000 0.870 36 S HN 0.346 nan 8.310 nan 0.000 0.494 37 N N 2.595 121.306 118.700 0.019 0.000 2.458 37 N HA 0.217 4.957 4.740 -0.000 0.000 0.270 37 N C -2.057 173.468 175.510 0.025 0.000 1.102 37 N CA -1.440 51.624 53.050 0.025 0.000 0.967 37 N CB 1.565 40.067 38.487 0.024 0.000 1.078 37 N HN -0.022 nan 8.380 nan 0.000 0.471 38 P HA -0.133 nan 4.420 nan 0.000 0.215 38 P C 1.478 178.807 177.300 0.048 0.000 1.153 38 P CA 1.046 64.166 63.100 0.034 0.000 0.853 38 P CB 0.219 31.940 31.700 0.035 0.000 0.788 39 S N -0.827 114.905 115.700 0.054 0.000 2.356 39 S HA -0.154 4.316 4.470 -0.000 0.000 0.223 39 S C 2.000 176.650 174.600 0.082 0.000 1.032 39 S CA 1.497 59.743 58.200 0.077 0.000 1.005 39 S CB -1.078 62.161 63.200 0.066 0.000 0.867 39 S HN 0.075 nan 8.310 nan 0.000 0.449 40 A N 1.853 124.705 122.820 0.053 0.000 1.930 40 A HA -0.005 4.315 4.320 -0.000 0.000 0.217 40 A C 2.252 179.845 177.584 0.015 0.000 1.175 40 A CA 1.462 53.522 52.037 0.039 0.000 0.627 40 A CB -0.735 18.276 19.000 0.017 0.000 0.815 40 A HN 0.625 nan 8.150 nan 0.000 0.443 41 R N -0.171 120.333 120.500 0.008 0.000 2.081 41 R HA -0.157 4.183 4.340 -0.000 0.000 0.235 41 R C 2.129 178.409 176.300 -0.033 0.000 1.131 41 R CA 1.720 57.812 56.100 -0.013 0.000 0.960 41 R CB -0.318 29.979 30.300 -0.005 0.000 0.856 41 R HN 0.694 nan 8.270 nan 0.000 0.436 42 E N -0.154 120.042 120.200 -0.008 0.000 2.110 42 E HA -0.186 4.163 4.350 -0.000 0.000 0.193 42 E C 1.719 178.195 176.600 -0.207 0.000 0.988 42 E CA 1.188 57.569 56.400 -0.030 0.000 0.804 42 E CB -0.061 29.698 29.700 0.099 0.000 0.745 42 E HN 0.488 nan 8.360 nan 0.000 0.458 43 A N 0.775 123.510 122.820 -0.142 0.000 1.930 43 A HA -0.116 4.204 4.320 -0.000 0.000 0.217 43 A C 2.152 179.574 177.584 -0.270 0.000 1.175 43 A CA 0.876 52.731 52.037 -0.304 0.000 0.627 43 A CB -0.450 18.570 19.000 0.034 0.000 0.815 43 A HN 0.260 nan 8.150 nan 0.000 0.443 44 L N -0.897 120.246 121.223 -0.133 0.000 2.072 44 L HA -0.145 4.195 4.340 -0.000 0.000 0.205 44 L C 2.508 179.307 176.870 -0.118 0.000 1.079 44 L CA 1.395 56.180 54.840 -0.091 0.000 0.752 44 L CB -0.517 41.512 42.059 -0.050 0.000 0.906 44 L HN 0.431 nan 8.230 nan 0.000 0.436 45 E N 0.246 120.366 120.200 -0.132 0.000 2.153 45 E HA -0.188 4.162 4.350 -0.000 0.000 0.194 45 E C 2.230 178.735 176.600 -0.158 0.000 0.988 45 E CA 0.993 57.324 56.400 -0.115 0.000 0.811 45 E CB -0.137 29.510 29.700 -0.087 0.000 0.746 45 E HN 0.483 nan 8.360 nan 0.000 0.466 46 A N 0.303 122.947 122.820 -0.294 0.000 2.067 46 A HA -0.137 4.183 4.320 -0.000 0.000 0.219 46 A C 2.002 179.464 177.584 -0.205 0.000 1.158 46 A CA 0.761 52.592 52.037 -0.344 0.000 0.661 46 A CB -0.294 18.199 19.000 -0.845 0.000 0.801 46 A HN 0.341 nan 8.150 nan 0.000 0.452 47 C N -0.360 118.838 119.300 -0.168 0.000 2.673 47 C HA 0.349 4.809 4.460 -0.000 0.000 0.274 47 C C 1.328 176.287 174.990 -0.052 0.000 1.276 47 C CA 0.289 59.255 59.018 -0.087 0.000 1.701 47 C CB -1.499 26.205 27.740 -0.060 0.000 1.836 47 C HN 0.604 nan 8.230 nan 0.000 0.596 48 S N 0.138 115.804 115.700 -0.058 0.000 3.641 48 S HA -0.138 4.332 4.470 -0.000 0.000 0.346 48 S C 0.194 174.783 174.600 -0.018 0.000 1.074 48 S CA 0.290 58.470 58.200 -0.034 0.000 1.026 48 S CB -1.530 61.656 63.200 -0.023 0.000 0.908 48 S HN 0.543 nan 8.310 nan 0.000 0.479 49 V N 1.887 121.788 119.914 -0.021 0.000 2.614 49 V HA 0.195 4.315 4.120 -0.000 0.000 0.291 49 V C 0.795 176.885 176.094 -0.007 0.000 1.049 49 V CA -0.465 61.834 62.300 -0.002 0.000 1.038 49 V CB 1.221 33.039 31.823 -0.009 0.000 0.980 49 V HN 0.411 nan 8.190 nan 0.000 0.481 50 D N 4.139 124.550 120.400 0.017 0.000 2.416 50 D HA 0.122 4.762 4.640 -0.000 0.000 0.240 50 D C 1.011 177.286 176.300 -0.041 0.000 1.250 50 D CA 0.173 54.178 54.000 0.008 0.000 0.967 50 D CB 0.600 41.431 40.800 0.053 0.000 1.059 50 D HN 0.499 nan 8.370 nan 0.000 0.512 51 L N 2.934 124.126 121.223 -0.050 0.000 2.191 51 L HA -0.147 4.193 4.340 -0.000 0.000 0.212 51 L C 2.294 179.118 176.870 -0.076 0.000 1.103 51 L CA 0.397 55.192 54.840 -0.075 0.000 0.769 51 L CB -0.045 41.983 42.059 -0.053 0.000 0.908 51 L HN 0.305 nan 8.230 nan 0.000 0.438 52 V N 0.039 119.925 119.914 -0.047 0.000 2.307 52 V HA -0.264 3.856 4.120 -0.000 0.000 0.245 52 V C 2.719 178.788 176.094 -0.042 0.000 1.045 52 V CA 1.861 64.141 62.300 -0.034 0.000 1.024 52 V CB -0.669 31.147 31.823 -0.013 0.000 0.651 52 V HN 0.478 nan 8.190 nan 0.000 0.449 53 A N -0.264 122.535 122.820 -0.035 0.000 1.898 53 A HA -0.166 4.154 4.320 -0.000 0.000 0.216 53 A C 2.134 179.629 177.584 -0.148 0.000 1.181 53 A CA 1.939 53.972 52.037 -0.007 0.000 0.620 53 A CB -0.561 18.513 19.000 0.123 0.000 0.819 53 A HN 0.453 nan 8.150 nan 0.000 0.442 54 L N 0.017 121.013 121.223 -0.378 0.000 2.046 54 L HA -0.100 4.240 4.340 -0.000 0.000 0.208 54 L C 2.381 179.102 176.870 -0.248 0.000 1.077 54 L CA 2.475 56.965 54.840 -0.582 0.000 0.747 54 L CB -0.683 41.057 42.059 -0.532 0.000 0.896 54 L HN 0.471 nan 8.230 nan 0.000 0.432 55 R N -0.913 119.497 120.500 -0.151 0.000 2.075 55 R HA -0.211 4.129 4.340 -0.000 0.000 0.232 55 R C 2.441 178.710 176.300 -0.051 0.000 1.126 55 R CA 1.798 57.847 56.100 -0.085 0.000 0.963 55 R CB -0.360 29.906 30.300 -0.057 0.000 0.858 55 R HN 0.632 nan 8.270 nan 0.000 0.435 56 Q N 0.367 120.144 119.800 -0.038 0.000 2.061 56 Q HA -0.246 4.094 4.340 -0.000 0.000 0.204 56 Q C 1.878 177.886 176.000 0.014 0.000 0.984 56 Q CA 2.116 57.916 55.803 -0.005 0.000 0.846 56 Q CB -0.015 28.728 28.738 0.008 0.000 0.902 56 Q HN 0.451 nan 8.270 nan 0.000 0.421 57 E N -0.445 119.766 120.200 0.019 0.000 2.106 57 E HA -0.193 4.157 4.350 -0.000 0.000 0.192 57 E C 1.927 178.567 176.600 0.066 0.000 0.984 57 E CA 0.799 57.237 56.400 0.064 0.000 0.806 57 E CB 0.010 29.779 29.700 0.116 0.000 0.750 57 E HN 0.283 nan 8.360 nan 0.000 0.458 58 L N 1.372 122.602 121.223 0.012 0.000 2.027 58 L HA -0.145 4.195 4.340 -0.000 0.000 0.206 58 L C 1.881 178.770 176.870 0.032 0.000 1.074 58 L CA 1.824 56.675 54.840 0.018 0.000 0.745 58 L CB -0.380 41.655 42.059 -0.040 0.000 0.898 58 L HN 0.124 nan 8.230 nan 0.000 0.433 59 E N -0.901 119.297 120.200 -0.004 0.000 2.077 59 E HA -0.235 4.115 4.350 -0.000 0.000 0.193 59 E C 2.167 178.758 176.600 -0.015 0.000 0.989 59 E CA 1.169 57.552 56.400 -0.027 0.000 0.800 59 E CB -0.253 29.434 29.700 -0.021 0.000 0.746 59 E HN 0.600 nan 8.360 nan 0.000 0.452 60 A N 0.956 123.792 122.820 0.027 0.000 1.877 60 A HA -0.209 4.111 4.320 -0.000 0.000 0.216 60 A C 2.003 179.609 177.584 0.037 0.000 1.186 60 A CA 1.269 53.326 52.037 0.032 0.000 0.620 60 A CB -0.823 18.212 19.000 0.059 0.000 0.822 60 A HN 0.347 nan 8.150 nan 0.000 0.443 61 F N 0.551 120.470 119.950 -0.052 0.000 2.095 61 F HA -0.177 4.350 4.527 -0.000 0.000 0.298 61 F C 1.994 177.735 175.800 -0.100 0.000 1.104 61 F CA 1.725 59.692 58.000 -0.056 0.000 1.232 61 F CB -0.245 38.733 39.000 -0.038 0.000 0.987 61 F HN 0.191 nan 8.300 nan 0.000 0.475 62 I N 0.199 120.708 120.570 -0.101 0.000 2.127 62 I HA -0.289 3.881 4.170 -0.000 0.000 0.241 62 I C 2.345 178.250 176.117 -0.355 0.000 1.075 62 I CA 1.489 62.605 61.300 -0.307 0.000 1.334 62 I CB -0.507 37.261 38.000 -0.388 0.000 1.040 62 I HN 0.138 nan 8.210 nan 0.000 0.405 63 E N 0.511 120.575 120.200 -0.225 0.000 2.110 63 E HA -0.251 4.099 4.350 -0.000 0.000 0.193 63 E C 2.118 178.614 176.600 -0.172 0.000 0.988 63 E CA 1.240 57.547 56.400 -0.154 0.000 0.804 63 E CB -0.280 29.376 29.700 -0.073 0.000 0.745 63 E HN 0.636 nan 8.360 nan 0.000 0.458 64 Q N -0.263 119.411 119.800 -0.210 0.000 2.311 64 Q HA -0.037 4.303 4.340 -0.000 0.000 0.203 64 Q C 1.815 177.646 176.000 -0.282 0.000 0.954 64 Q CA 1.577 57.257 55.803 -0.204 0.000 0.885 64 Q CB 0.226 28.864 28.738 -0.166 0.000 0.963 64 Q HN 0.333 nan 8.270 nan 0.000 0.471 65 T N -4.457 109.843 114.554 -0.423 0.000 2.959 65 T HA 0.111 4.461 4.350 -0.000 0.000 0.254 65 T C 0.783 175.301 174.700 -0.304 0.000 1.003 65 T CA -0.240 61.615 62.100 -0.408 0.000 0.950 65 T CB 0.317 68.767 68.868 -0.698 0.000 1.090 65 T HN -0.135 nan 8.240 nan 0.000 0.503 66 T N 4.873 119.195 114.554 -0.388 0.000 2.749 66 T HA 0.482 4.832 4.350 -0.000 0.000 0.295 66 T C -2.665 171.777 174.700 -0.431 0.000 0.936 66 T CA -1.033 60.746 62.100 -0.535 0.000 1.060 66 T CB 1.095 69.497 68.868 -0.777 0.000 0.904 66 T HN 0.158 nan 8.240 nan 0.000 0.500 67 P HA 0.251 nan 4.420 nan 0.000 0.269 67 P C -0.878 176.328 177.300 -0.156 0.000 1.209 67 P CA -0.390 62.564 63.100 -0.242 0.000 0.776 67 P CB 0.504 32.078 31.700 -0.210 0.000 0.876 68 V N 4.251 124.135 119.914 -0.050 0.000 2.495 68 V HA 0.250 4.370 4.120 -0.000 0.000 0.298 68 V C 0.367 176.458 176.094 -0.006 0.000 1.031 68 V CA -0.809 61.501 62.300 0.016 0.000 0.871 68 V CB 1.530 33.385 31.823 0.052 0.000 0.988 68 V HN 0.399 nan 8.190 nan 0.000 0.432 69 L N 7.239 128.460 121.223 -0.003 0.000 2.455 69 L HA 0.260 4.600 4.340 -0.000 0.000 0.272 69 L C -1.961 174.906 176.870 -0.005 0.000 1.174 69 L CA -1.084 53.752 54.840 -0.006 0.000 0.869 69 L CB 0.678 42.734 42.059 -0.005 0.000 1.130 69 L HN 0.475 nan 8.230 nan 0.000 0.474 70 P HA 0.043 nan 4.420 nan 0.000 0.273 70 P C 0.028 177.324 177.300 -0.006 0.000 1.250 70 P CA -0.412 62.685 63.100 -0.005 0.000 0.793 70 P CB 0.639 32.337 31.700 -0.003 0.000 1.011 71 A N 0.280 123.096 122.820 -0.007 0.000 2.259 71 A HA -0.040 4.280 4.320 -0.000 0.000 0.212 71 A C 1.187 178.767 177.584 -0.006 0.000 1.178 71 A CA 0.995 53.027 52.037 -0.008 0.000 0.734 71 A CB -1.479 17.516 19.000 -0.008 0.000 0.774 71 A HN 0.648 nan 8.150 nan 0.000 0.481 72 S N -0.670 115.028 115.700 -0.004 0.000 2.633 72 S HA 0.355 4.825 4.470 -0.000 0.000 0.257 72 S C 0.202 174.801 174.600 -0.001 0.000 1.265 72 S CA -0.324 57.875 58.200 -0.002 0.000 0.980 72 S CB 0.454 63.654 63.200 -0.000 0.000 1.017 72 S HN 0.374 nan 8.310 nan 0.000 0.577 73 E N -0.001 120.199 120.200 0.000 0.000 3.262 73 E HA 0.633 4.983 4.350 -0.000 0.000 0.257 73 E C -0.505 176.098 176.600 0.004 0.000 1.195 73 E CA -0.281 56.120 56.400 0.001 0.000 1.160 73 E CB -0.020 29.681 29.700 0.001 0.000 1.416 73 E HN 0.763 nan 8.360 nan 0.000 0.630 74 E N -0.142 120.061 120.200 0.005 0.000 9.214 74 E HA -0.207 4.143 4.350 -0.000 0.000 0.465 74 E C -1.108 175.498 176.600 0.010 0.000 1.407 74 E CA 1.037 57.441 56.400 0.008 0.000 2.446 74 E CB -0.572 29.133 29.700 0.008 0.000 1.031 74 E HN 0.646 nan 8.360 nan 0.000 0.329 75 E N 0.075 120.283 120.200 0.013 0.000 1.435 75 E HA -0.389 3.961 4.350 -0.000 0.000 0.170 75 E C 0.394 177.003 176.600 0.016 0.000 1.045 75 E CA 1.438 57.848 56.400 0.017 0.000 0.473 75 E CB -0.473 29.240 29.700 0.021 0.000 1.041 75 E HN 0.445 nan 8.360 nan 0.000 0.256 76 R N 0.502 121.011 120.500 0.015 0.000 2.115 76 R HA -0.042 4.298 4.340 -0.000 0.000 0.226 76 R C 0.662 176.974 176.300 0.020 0.000 1.100 76 R CA 0.978 57.086 56.100 0.013 0.000 0.980 76 R CB 0.030 30.336 30.300 0.010 0.000 0.875 76 R HN 0.418 nan 8.270 nan 0.000 0.445 77 D N 0.295 120.713 120.400 0.030 0.000 2.264 77 D HA 0.023 4.663 4.640 -0.000 0.000 0.249 77 D C -0.537 175.788 176.300 0.041 0.000 1.070 77 D CA 0.138 54.168 54.000 0.051 0.000 0.912 77 D CB 1.366 42.206 40.800 0.068 0.000 1.193 77 D HN -0.209 nan 8.370 nan 0.000 0.427 78 T N 1.058 115.633 114.554 0.034 0.000 2.868 78 T HA 0.314 4.664 4.350 -0.000 0.000 0.292 78 T C -0.628 174.048 174.700 -0.040 0.000 1.028 78 T CA -0.434 61.645 62.100 -0.036 0.000 1.059 78 T CB 0.394 69.182 68.868 -0.133 0.000 0.991 78 T HN 0.462 nan 8.240 nan 0.000 0.531 79 Q N 3.794 123.553 119.800 -0.069 0.000 2.321 79 Q HA 0.542 4.882 4.340 -0.000 0.000 0.270 79 Q C -2.878 173.014 176.000 -0.180 0.000 1.032 79 Q CA -2.288 53.472 55.803 -0.071 0.000 0.784 79 Q CB 1.971 30.707 28.738 -0.002 0.000 1.264 79 Q HN 0.323 nan 8.270 nan 0.000 0.448 80 P HA -0.040 nan 4.420 nan 0.000 0.268 80 P C -0.080 177.119 177.300 -0.169 0.000 1.204 80 P CA 0.271 63.087 63.100 -0.474 0.000 0.768 80 P CB 0.984 32.342 31.700 -0.570 0.000 0.842 81 T N -0.055 114.441 114.554 -0.097 0.000 2.770 81 T HA 0.196 4.546 4.350 -0.000 0.000 0.281 81 T C 1.516 176.234 174.700 0.030 0.000 0.981 81 T CA -0.790 61.272 62.100 -0.063 0.000 0.955 81 T CB 0.295 69.091 68.868 -0.120 0.000 1.060 81 T HN 0.233 nan 8.240 nan 0.000 0.531 82 L N 0.784 122.007 121.223 0.000 0.000 2.131 82 L HA -0.120 4.220 4.340 -0.000 0.000 0.210 82 L C 2.982 179.894 176.870 0.070 0.000 1.092 82 L CA 1.891 56.751 54.840 0.033 0.000 0.759 82 L CB -0.574 41.486 42.059 0.002 0.000 0.903 82 L HN 0.995 nan 8.230 nan 0.000 0.435 83 S N -1.023 114.720 115.700 0.071 0.000 2.387 83 S HA -0.233 4.237 4.470 -0.000 0.000 0.226 83 S C 1.949 176.623 174.600 0.123 0.000 1.026 83 S CA 0.760 59.008 58.200 0.080 0.000 0.972 83 S CB -0.818 62.422 63.200 0.066 0.000 0.814 83 S HN 0.456 nan 8.310 nan 0.000 0.477 84 F N 2.440 122.399 119.950 0.014 0.000 2.113 84 F HA -0.078 4.449 4.527 -0.000 0.000 0.297 84 F C 2.729 178.552 175.800 0.039 0.000 1.103 84 F CA 1.763 59.778 58.000 0.024 0.000 1.248 84 F CB -0.300 38.704 39.000 0.007 0.000 0.999 84 F HN 0.209 nan 8.300 nan 0.000 0.475 85 Q N -0.089 119.925 119.800 0.356 0.000 2.050 85 Q HA -0.198 4.142 4.340 -0.000 0.000 0.202 85 Q C 2.359 178.443 176.000 0.139 0.000 0.980 85 Q CA 1.492 57.445 55.803 0.250 0.000 0.840 85 Q CB -0.363 28.485 28.738 0.183 0.000 0.898 85 Q HN 0.410 nan 8.270 nan 0.000 0.424 86 R N 0.146 120.710 120.500 0.106 0.000 2.083 86 R HA -0.140 4.200 4.340 -0.000 0.000 0.237 86 R C 2.320 178.656 176.300 0.060 0.000 1.137 86 R CA 1.398 57.546 56.100 0.080 0.000 0.951 86 R CB -0.367 29.969 30.300 0.060 0.000 0.851 86 R HN 0.129 nan 8.270 nan 0.000 0.434 87 V N 1.396 121.322 119.914 0.020 0.000 2.343 87 V HA -0.245 3.875 4.120 -0.000 0.000 0.247 87 V C 2.325 178.405 176.094 -0.023 0.000 1.051 87 V CA 1.628 63.915 62.300 -0.022 0.000 1.036 87 V CB -0.336 31.433 31.823 -0.089 0.000 0.654 87 V HN 0.313 nan 8.190 nan 0.000 0.451 88 L N -0.775 120.426 121.223 -0.037 0.000 2.056 88 L HA -0.220 4.120 4.340 -0.000 0.000 0.207 88 L C 2.604 179.495 176.870 0.034 0.000 1.078 88 L CA 1.731 56.558 54.840 -0.021 0.000 0.749 88 L CB -0.509 41.548 42.059 -0.004 0.000 0.901 88 L HN 0.360 nan 8.230 nan 0.000 0.433 89 Q N 0.081 119.936 119.800 0.093 0.000 2.124 89 Q HA -0.253 4.087 4.340 -0.000 0.000 0.202 89 Q C 2.328 178.477 176.000 0.248 0.000 0.977 89 Q CA 1.554 57.468 55.803 0.185 0.000 0.850 89 Q CB 0.037 28.918 28.738 0.239 0.000 0.901 89 Q HN 0.273 nan 8.270 nan 0.000 0.429 90 R N -0.410 120.190 120.500 0.167 0.000 2.073 90 R HA -0.163 4.177 4.340 -0.000 0.000 0.234 90 R C 2.087 178.481 176.300 0.157 0.000 1.134 90 R CA 1.422 57.619 56.100 0.163 0.000 0.952 90 R CB -0.377 29.977 30.300 0.089 0.000 0.850 90 R HN 0.299 nan 8.270 nan 0.000 0.433 91 A N 0.329 123.200 122.820 0.085 0.000 1.877 91 A HA -0.114 4.206 4.320 -0.000 0.000 0.216 91 A C 2.311 179.937 177.584 0.070 0.000 1.186 91 A CA 1.690 53.769 52.037 0.070 0.000 0.620 91 A CB -0.733 18.277 19.000 0.017 0.000 0.822 91 A HN 0.241 nan 8.150 nan 0.000 0.443 92 V N -1.325 118.579 119.914 -0.018 0.000 2.287 92 V HA -0.253 3.867 4.120 -0.000 0.000 0.248 92 V C 2.275 178.256 176.094 -0.188 0.000 1.053 92 V CA 2.179 64.380 62.300 -0.165 0.000 1.027 92 V CB -0.877 30.732 31.823 -0.357 0.000 0.646 92 V HN 0.574 nan 8.190 nan 0.000 0.447 93 F N -0.823 119.166 119.950 0.065 0.000 2.615 93 F HA 0.033 4.560 4.527 -0.000 0.000 0.297 93 F C 2.234 178.071 175.800 0.062 0.000 1.124 93 F CA 1.305 59.337 58.000 0.053 0.000 1.451 93 F CB -0.612 38.416 39.000 0.046 0.000 1.103 93 F HN 0.279 nan 8.300 nan 0.000 0.569 94 H N -0.549 118.607 119.070 0.144 0.000 2.372 94 H HA -0.053 4.503 4.556 -0.000 0.000 0.301 94 H C 2.123 177.481 175.328 0.050 0.000 1.065 94 H CA 1.600 57.701 56.048 0.089 0.000 1.364 94 H CB -0.217 29.584 29.762 0.066 0.000 1.406 94 H HN -0.019 nan 8.280 nan 0.000 0.521 95 V N 0.965 120.921 119.914 0.070 0.000 2.407 95 V HA -0.256 3.864 4.120 -0.000 0.000 0.248 95 V C 2.498 178.562 176.094 -0.049 0.000 1.055 95 V CA 2.183 64.481 62.300 -0.002 0.000 1.049 95 V CB -0.581 31.257 31.823 0.025 0.000 0.662 95 V HN 0.579 nan 8.190 nan 0.000 0.455 96 Q N 0.022 119.808 119.800 -0.024 0.000 2.170 96 Q HA -0.223 4.117 4.340 -0.000 0.000 0.203 96 Q C 2.402 178.397 176.000 -0.008 0.000 0.976 96 Q CA 2.064 57.864 55.803 -0.006 0.000 0.858 96 Q CB -0.142 28.620 28.738 0.041 0.000 0.907 96 Q HN 0.677 nan 8.270 nan 0.000 0.433 97 S N -0.917 114.763 115.700 -0.033 0.000 2.436 97 S HA 0.001 4.471 4.470 -0.000 0.000 0.228 97 S C 1.699 176.230 174.600 -0.115 0.000 1.014 97 S CA 1.004 59.167 58.200 -0.062 0.000 0.950 97 S CB 0.016 63.172 63.200 -0.073 0.000 0.784 97 S HN 0.334 nan 8.310 nan 0.000 0.504 98 S N 0.242 115.840 115.700 -0.170 0.000 2.607 98 S HA 0.340 4.810 4.470 -0.000 0.000 0.224 98 S C 1.504 176.056 174.600 -0.081 0.000 0.969 98 S CA 0.548 58.658 58.200 -0.151 0.000 0.927 98 S CB -0.273 62.818 63.200 -0.182 0.000 0.772 98 S HN 1.067 nan 8.310 nan 0.000 0.533 99 G N 1.577 110.341 108.800 -0.059 0.000 2.179 99 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.260 99 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.260 99 G C 0.175 175.056 174.900 -0.032 0.000 0.977 99 G CA -0.088 44.990 45.100 -0.037 0.000 0.641 99 G HN 0.429 nan 8.290 nan 0.000 0.533 100 R N -0.437 120.041 120.500 -0.037 0.000 2.528 100 R HA 0.454 4.794 4.340 -0.000 0.000 0.271 100 R C 1.138 177.424 176.300 -0.023 0.000 1.056 100 R CA 0.133 56.217 56.100 -0.027 0.000 1.117 100 R CB 0.284 30.570 30.300 -0.023 0.000 1.085 100 R HN 0.313 nan 8.270 nan 0.000 0.530 101 N N -0.162 118.526 118.700 -0.019 0.000 2.388 101 N HA 0.002 4.742 4.740 -0.000 0.000 0.176 101 N C -0.557 174.941 175.510 -0.020 0.000 1.062 101 N CA 0.333 53.372 53.050 -0.019 0.000 0.895 101 N CB 0.626 39.104 38.487 -0.015 0.000 1.018 101 N HN 0.416 nan 8.380 nan 0.000 0.456 102 E N 0.828 121.020 120.200 -0.014 0.000 2.171 102 E HA 0.346 4.696 4.350 -0.000 0.000 0.271 102 E C -1.111 175.486 176.600 -0.005 0.000 0.916 102 E CA -0.584 55.810 56.400 -0.010 0.000 0.774 102 E CB 2.373 32.071 29.700 -0.004 0.000 1.128 102 E HN -0.169 nan 8.360 nan 0.000 0.403 103 V N 3.181 123.091 119.914 -0.007 0.000 2.407 103 V HA 0.275 4.395 4.120 -0.000 0.000 0.278 103 V C 0.505 176.605 176.094 0.010 0.000 1.037 103 V CA -0.411 61.890 62.300 0.002 0.000 0.900 103 V CB 1.219 33.034 31.823 -0.013 0.000 0.983 103 V HN 0.809 nan 8.190 nan 0.000 0.459 104 T N 1.344 115.911 114.554 0.022 0.000 2.949 104 T HA 0.533 4.883 4.350 -0.000 0.000 0.287 104 T C 1.349 176.065 174.700 0.027 0.000 1.034 104 T CA 0.057 62.173 62.100 0.027 0.000 1.018 104 T CB 1.750 70.639 68.868 0.036 0.000 1.135 104 T HN 0.687 nan 8.240 nan 0.000 0.532 105 G N 0.091 108.908 108.800 0.029 0.000 2.450 105 G HA2 -0.019 3.941 3.960 -0.000 0.000 0.220 105 G HA3 -0.019 3.941 3.960 -0.000 0.000 0.220 105 G C 1.657 176.576 174.900 0.031 0.000 1.130 105 G CA 0.840 45.954 45.100 0.023 0.000 0.760 105 G HN 1.127 nan 8.290 nan 0.000 0.557 106 A N 1.281 124.133 122.820 0.053 0.000 1.933 106 A HA -0.068 4.252 4.320 -0.000 0.000 0.218 106 A C 2.168 179.793 177.584 0.068 0.000 1.175 106 A CA 1.792 53.875 52.037 0.077 0.000 0.628 106 A CB -0.535 18.535 19.000 0.117 0.000 0.814 106 A HN 0.496 nan 8.150 nan 0.000 0.444 107 N N -0.198 118.534 118.700 0.054 0.000 2.166 107 N HA -0.099 4.641 4.740 -0.000 0.000 0.186 107 N C 1.438 176.960 175.510 0.021 0.000 1.019 107 N CA 1.374 54.452 53.050 0.047 0.000 0.856 107 N CB -0.213 38.312 38.487 0.064 0.000 0.993 107 N HN 0.266 nan 8.380 nan 0.000 0.426 108 V N 1.004 120.923 119.914 0.008 0.000 2.427 108 V HA -0.143 3.977 4.120 -0.000 0.000 0.248 108 V C 2.148 178.225 176.094 -0.028 0.000 1.051 108 V CA 0.987 63.273 62.300 -0.023 0.000 1.048 108 V CB -0.529 31.266 31.823 -0.047 0.000 0.666 108 V HN 0.279 nan 8.190 nan 0.000 0.456 109 L N 0.283 121.504 121.223 -0.003 0.000 2.012 109 L HA -0.142 4.198 4.340 -0.000 0.000 0.210 109 L C 2.381 179.298 176.870 0.078 0.000 1.073 109 L CA 1.946 56.785 54.840 -0.001 0.000 0.748 109 L CB -0.588 41.498 42.059 0.045 0.000 0.891 109 L HN 0.141 nan 8.230 nan 0.000 0.431 110 V N 0.083 120.080 119.914 0.139 0.000 2.332 110 V HA -0.303 3.817 4.120 -0.000 0.000 0.248 110 V C 2.794 178.991 176.094 0.172 0.000 1.055 110 V CA 1.657 64.089 62.300 0.221 0.000 1.038 110 V CB -1.442 30.408 31.823 0.046 0.000 0.651 110 V HN 0.624 nan 8.190 nan 0.000 0.450 111 A N -0.349 122.495 122.820 0.040 0.000 2.019 111 A HA -0.148 4.172 4.320 -0.000 0.000 0.219 111 A C 2.164 179.752 177.584 0.007 0.000 1.164 111 A CA 1.606 53.650 52.037 0.012 0.000 0.644 111 A CB -0.574 18.420 19.000 -0.011 0.000 0.805 111 A HN 0.532 nan 8.150 nan 0.000 0.449 112 I N -1.647 118.891 120.570 -0.053 0.000 2.454 112 I HA -0.242 3.928 4.170 -0.000 0.000 0.254 112 I C 1.876 177.902 176.117 -0.153 0.000 1.156 112 I CA 1.133 62.346 61.300 -0.145 0.000 1.433 112 I CB -0.328 37.518 38.000 -0.256 0.000 1.082 112 I HN 0.339 nan 8.210 nan 0.000 0.432 113 F N 0.358 120.291 119.950 -0.027 0.000 2.333 113 F HA -0.165 4.362 4.527 -0.000 0.000 0.300 113 F C 2.552 178.343 175.800 -0.015 0.000 1.083 113 F CA 0.911 58.898 58.000 -0.021 0.000 1.395 113 F CB -0.335 38.650 39.000 -0.025 0.000 1.056 113 F HN -0.048 nan 8.300 nan 0.000 0.529 114 S N -1.159 114.624 115.700 0.138 0.000 2.522 114 S HA -0.043 4.427 4.470 -0.000 0.000 0.227 114 S C 0.849 175.480 174.600 0.052 0.000 0.986 114 S CA 0.457 58.707 58.200 0.083 0.000 0.929 114 S CB -0.177 63.058 63.200 0.058 0.000 0.769 114 S HN 0.174 nan 8.310 nan 0.000 0.529 115 E N 2.109 122.327 120.200 0.031 0.000 2.110 115 E HA 0.136 4.486 4.350 -0.000 0.000 0.300 115 E C 0.696 177.310 176.600 0.023 0.000 1.278 115 E CA -0.091 56.319 56.400 0.017 0.000 1.365 115 E CB -0.008 29.690 29.700 -0.004 0.000 1.283 115 E HN 0.550 nan 8.360 nan 0.000 0.490 116 Q N 0.452 120.277 119.800 0.042 0.000 2.133 116 Q HA -0.208 4.132 4.340 -0.000 0.000 0.208 116 Q C 0.977 177.006 176.000 0.049 0.000 0.991 116 Q CA 1.455 57.290 55.803 0.055 0.000 0.867 116 Q CB 0.103 28.874 28.738 0.054 0.000 0.911 116 Q HN 0.439 nan 8.270 nan 0.000 0.417 117 E N 0.658 120.878 120.200 0.033 0.000 2.489 117 E HA 0.011 4.361 4.350 -0.000 0.000 0.193 117 E C 0.211 176.817 176.600 0.011 0.000 1.057 117 E CA -0.049 56.366 56.400 0.025 0.000 0.866 117 E CB 0.371 30.081 29.700 0.016 0.000 0.916 117 E HN 0.207 nan 8.360 nan 0.000 0.500 118 S N 0.244 115.950 115.700 0.009 0.000 2.585 118 S HA 0.009 4.479 4.470 -0.000 0.000 0.273 118 S C 1.023 175.600 174.600 -0.038 0.000 1.339 118 S CA -0.571 57.624 58.200 -0.008 0.000 1.028 118 S CB 1.878 65.073 63.200 -0.008 0.000 0.906 118 S HN -0.022 nan 8.310 nan 0.000 0.528 119 Q N 2.286 122.016 119.800 -0.116 0.000 2.167 119 Q HA 0.007 4.347 4.340 -0.000 0.000 0.202 119 Q C 2.107 178.005 176.000 -0.170 0.000 0.970 119 Q CA 1.974 57.612 55.803 -0.276 0.000 0.855 119 Q CB -0.960 27.282 28.738 -0.826 0.000 0.911 119 Q HN 0.954 nan 8.270 nan 0.000 0.438 120 A N 0.328 123.070 122.820 -0.130 0.000 1.883 120 A HA -0.118 4.202 4.320 -0.000 0.000 0.217 120 A C 2.298 179.803 177.584 -0.131 0.000 1.186 120 A CA 2.015 53.980 52.037 -0.121 0.000 0.624 120 A CB -1.253 17.683 19.000 -0.106 0.000 0.822 120 A HN 0.532 nan 8.150 nan 0.000 0.444 121 A N -1.921 120.836 122.820 -0.105 0.000 1.930 121 A HA -0.064 4.256 4.320 -0.000 0.000 0.217 121 A C 2.127 179.706 177.584 -0.008 0.000 1.175 121 A CA 1.575 53.552 52.037 -0.101 0.000 0.627 121 A CB -0.751 18.229 19.000 -0.033 0.000 0.815 121 A HN 0.730 nan 8.150 nan 0.000 0.443 122 Y N 0.484 120.729 120.300 -0.090 0.000 2.181 122 Y HA -0.139 4.411 4.550 -0.000 0.000 0.288 122 Y C 1.903 177.773 175.900 -0.050 0.000 1.146 122 Y CA 1.875 59.933 58.100 -0.069 0.000 1.164 122 Y CB -0.194 38.203 38.460 -0.105 0.000 0.982 122 Y HN 0.214 nan 8.280 nan 0.000 0.515 123 L N -0.672 120.563 121.223 0.019 0.000 2.156 123 L HA -0.196 4.144 4.340 -0.000 0.000 0.208 123 L C 2.321 179.219 176.870 0.046 0.000 1.095 123 L CA 0.828 55.687 54.840 0.031 0.000 0.770 123 L CB -0.499 41.587 42.059 0.045 0.000 0.914 123 L HN 0.290 nan 8.230 nan 0.000 0.439 124 L N -0.670 120.531 121.223 -0.035 0.000 2.056 124 L HA -0.186 4.154 4.340 -0.000 0.000 0.207 124 L C 2.833 179.741 176.870 0.063 0.000 1.078 124 L CA 1.248 56.086 54.840 -0.003 0.000 0.749 124 L CB -0.435 41.530 42.059 -0.156 0.000 0.901 124 L HN 0.190 nan 8.230 nan 0.000 0.433 125 R N 0.081 120.581 120.500 -0.000 0.000 2.066 125 R HA -0.192 4.148 4.340 -0.000 0.000 0.232 125 R C 2.336 178.555 176.300 -0.135 0.000 1.131 125 R CA 1.406 57.482 56.100 -0.041 0.000 0.955 125 R CB -0.277 29.965 30.300 -0.095 0.000 0.851 125 R HN 0.248 nan 8.270 nan 0.000 0.432 126 K N 0.288 120.529 120.400 -0.265 0.000 2.074 126 K HA -0.182 4.138 4.320 -0.000 0.000 0.209 126 K C 1.292 177.704 176.600 -0.314 0.000 1.048 126 K CA 1.503 57.583 56.287 -0.345 0.000 0.926 126 K CB -0.030 32.225 32.500 -0.407 0.000 0.713 126 K HN 0.364 nan 8.250 nan 0.000 0.444 127 H N 0.443 119.453 119.070 -0.100 0.000 2.536 127 H HA 0.070 4.626 4.556 -0.000 0.000 0.276 127 H C -0.348 174.958 175.328 -0.038 0.000 1.019 127 H CA 0.628 56.641 56.048 -0.058 0.000 1.159 127 H CB 0.260 29.993 29.762 -0.048 0.000 1.373 127 H HN 0.367 nan 8.280 nan 0.000 0.584 128 E N -0.224 119.985 120.200 0.015 0.000 2.694 128 E HA -0.139 4.211 4.350 -0.000 0.000 0.272 128 E C -0.652 175.974 176.600 0.045 0.000 1.040 128 E CA 0.095 56.502 56.400 0.011 0.000 0.809 128 E CB -1.415 28.280 29.700 -0.009 0.000 1.389 128 E HN 0.071 nan 8.360 nan 0.000 0.413 129 V N 1.790 121.761 119.914 0.096 0.000 2.372 129 V HA 0.148 4.268 4.120 -0.000 0.000 0.261 129 V C 0.633 176.801 176.094 0.125 0.000 1.055 129 V CA 0.179 62.562 62.300 0.139 0.000 0.930 129 V CB 1.387 33.347 31.823 0.229 0.000 1.031 129 V HN 0.279 nan 8.190 nan 0.000 0.479 130 S N 5.378 121.077 115.700 -0.001 0.000 2.499 130 S HA 0.217 4.687 4.470 -0.000 0.000 0.275 130 S C 1.491 175.902 174.600 -0.315 0.000 1.257 130 S CA -0.601 57.526 58.200 -0.122 0.000 1.050 130 S CB 0.530 63.678 63.200 -0.086 0.000 0.937 130 S HN 0.833 nan 8.310 nan 0.000 0.490 131 R N 4.488 124.571 120.500 -0.695 0.000 2.148 131 R HA -0.023 4.317 4.340 -0.000 0.000 0.227 131 R C 1.574 177.619 176.300 -0.425 0.000 1.103 131 R CA 1.300 56.788 56.100 -1.021 0.000 0.983 131 R CB -0.665 28.779 30.300 -1.426 0.000 0.874 131 R HN 0.653 nan 8.270 nan 0.000 0.451 132 L N 1.221 122.285 121.223 -0.265 0.000 2.046 132 L HA -0.150 4.190 4.340 -0.000 0.000 0.208 132 L C 1.708 178.540 176.870 -0.064 0.000 1.077 132 L CA 1.299 56.061 54.840 -0.129 0.000 0.747 132 L CB -0.573 41.433 42.059 -0.089 0.000 0.896 132 L HN 0.168 nan 8.230 nan 0.000 0.432 133 D N -0.179 120.183 120.400 -0.063 0.000 2.144 133 D HA -0.118 4.522 4.640 -0.000 0.000 0.200 133 D C 2.375 178.704 176.300 0.049 0.000 0.978 133 D CA 1.025 55.026 54.000 0.002 0.000 0.833 133 D CB -0.131 40.661 40.800 -0.014 0.000 0.961 133 D HN 0.118 nan 8.370 nan 0.000 0.470 134 V N 0.761 120.677 119.914 0.003 0.000 2.307 134 V HA -0.186 3.934 4.120 -0.000 0.000 0.245 134 V C 2.692 178.854 176.094 0.113 0.000 1.045 134 V CA 0.969 63.313 62.300 0.074 0.000 1.024 134 V CB -0.514 31.354 31.823 0.075 0.000 0.651 134 V HN 0.046 nan 8.190 nan 0.000 0.449 135 V N 0.796 120.727 119.914 0.028 0.000 2.343 135 V HA -0.242 3.878 4.120 -0.000 0.000 0.247 135 V C 2.359 178.494 176.094 0.068 0.000 1.051 135 V CA 2.128 64.445 62.300 0.028 0.000 1.036 135 V CB -0.860 30.948 31.823 -0.025 0.000 0.654 135 V HN 0.565 nan 8.190 nan 0.000 0.451 136 N N -0.365 118.406 118.700 0.118 0.000 2.188 136 N HA -0.146 4.594 4.740 -0.000 0.000 0.184 136 N C 1.639 177.336 175.510 0.311 0.000 1.018 136 N CA 1.385 54.575 53.050 0.233 0.000 0.858 136 N CB -0.471 38.141 38.487 0.208 0.000 0.989 136 N HN 0.524 nan 8.380 nan 0.000 0.426 137 F N 1.486 121.499 119.950 0.106 0.000 2.186 137 F HA 0.047 4.574 4.527 -0.000 0.000 0.299 137 F C 2.067 177.911 175.800 0.073 0.000 1.090 137 F CA 0.823 58.877 58.000 0.091 0.000 1.307 137 F CB -0.105 38.926 39.000 0.053 0.000 1.019 137 F HN -0.064 nan 8.300 nan 0.000 0.489 138 I N -0.965 119.653 120.570 0.081 0.000 2.193 138 I HA -0.282 3.888 4.170 -0.000 0.000 0.240 138 I C 2.427 178.477 176.117 -0.112 0.000 1.084 138 I CA 1.356 62.645 61.300 -0.018 0.000 1.365 138 I CB -0.666 37.372 38.000 0.064 0.000 1.064 138 I HN 0.018 nan 8.210 nan 0.000 0.410 139 S N -0.236 115.374 115.700 -0.150 0.000 2.370 139 S HA -0.200 4.270 4.470 -0.000 0.000 0.226 139 S C 1.811 176.192 174.600 -0.365 0.000 1.033 139 S CA 1.236 59.256 58.200 -0.301 0.000 1.011 139 S CB -0.410 62.502 63.200 -0.481 0.000 0.852 139 S HN 0.470 nan 8.310 nan 0.000 0.457 140 H N -0.118 118.891 119.070 -0.101 0.000 2.361 140 H HA 0.177 4.733 4.556 -0.000 0.000 0.308 140 H C 2.611 177.825 175.328 -0.189 0.000 1.053 140 H CA 1.065 57.043 56.048 -0.116 0.000 1.377 140 H CB -0.933 28.774 29.762 -0.091 0.000 1.434 140 H HN 0.476 nan 8.280 nan 0.000 0.548 141 G N 1.104 109.770 108.800 -0.223 0.000 2.509 141 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.218 141 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.218 141 G C 1.022 175.742 174.900 -0.301 0.000 1.124 141 G CA 1.139 45.990 45.100 -0.416 0.000 0.776 141 G HN 0.510 nan 8.290 nan 0.000 0.547 142 T N 0.000 114.419 114.554 -0.225 0.000 3.816 142 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 142 T CA 0.000 62.026 62.100 -0.124 0.000 1.349 142 T CB 0.000 68.817 68.868 -0.085 0.000 0.612 142 T HN 0.000 nan 8.240 nan 0.000 0.658