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 1kkm_1_C DATA FIRST_RESID 136 DATA SEQUENCE RRSMHGVLVD IYGLGVLITG DSGVGKSETA LELVQRGHRL IADDRVDVYQ DATA SEQUENCE QDEQTIVGAA PPILSHLLEI RGLGIIDVMN LFGAGAVRED TTISLIVHLE DATA SEQUENCE NWTPDKTFDR LGSGEQTQLI FDVPVPKITV PVKVGRNLAI IIEVAAMNFR DATA SEQUENCE AKSMGYDATK TFEKNLNHLI EHNEE 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 136 R HA 0.000 nan 4.340 nan 0.000 0.208 136 R C 0.000 176.526 176.300 0.376 0.000 0.893 136 R CA 0.000 56.324 56.100 0.374 0.000 0.921 136 R CB 0.000 30.410 30.300 0.183 0.000 0.687 137 R N 0.988 121.684 120.500 0.325 0.000 2.725 137 R HA 0.818 5.158 4.340 -0.000 0.000 0.277 137 R C -0.868 175.453 176.300 0.034 0.000 0.987 137 R CA -0.421 55.768 56.100 0.149 0.000 0.901 137 R CB 1.777 32.113 30.300 0.060 0.000 1.207 137 R HN 0.475 nan 8.270 nan 0.000 0.463 138 S N 1.941 117.659 115.700 0.030 0.000 2.475 138 S HA 0.639 5.109 4.470 -0.000 0.000 0.281 138 S C -0.191 174.407 174.600 -0.002 0.000 1.198 138 S CA -0.347 57.864 58.200 0.019 0.000 1.063 138 S CB 0.507 63.729 63.200 0.036 0.000 0.972 138 S HN 0.594 nan 8.310 nan 0.000 0.486 139 M N 2.403 121.998 119.600 -0.008 0.000 2.508 139 M HA 0.326 4.806 4.480 -0.000 0.000 0.327 139 M C -0.620 175.718 176.300 0.063 0.000 1.160 139 M CA -0.754 54.545 55.300 -0.001 0.000 0.980 139 M CB 1.494 34.061 32.600 -0.056 0.000 1.693 139 M HN 0.684 nan 8.290 nan 0.000 0.452 140 H N 0.801 119.858 119.070 -0.021 0.000 2.620 140 H HA 0.702 5.258 4.556 -0.000 0.000 0.313 140 H C -0.262 175.062 175.328 -0.007 0.000 1.075 140 H CA 0.679 56.722 56.048 -0.009 0.000 1.397 140 H CB 0.488 30.250 29.762 0.001 0.000 1.446 140 H HN 0.752 nan 8.280 nan 0.000 0.493 141 G N 2.179 110.717 108.800 -0.438 0.000 2.343 141 G HA2 0.268 4.228 3.960 -0.000 0.000 0.289 141 G HA3 0.268 4.228 3.960 -0.000 0.000 0.289 141 G C -1.966 172.810 174.900 -0.206 0.000 1.295 141 G CA -0.273 44.599 45.100 -0.380 0.000 0.869 141 G HN 0.609 nan 8.290 nan 0.000 0.522 142 V N 0.748 120.569 119.914 -0.155 0.000 2.487 142 V HA 0.574 4.694 4.120 -0.000 0.000 0.298 142 V C -0.008 176.032 176.094 -0.090 0.000 1.028 142 V CA -0.621 61.619 62.300 -0.101 0.000 0.860 142 V CB 1.552 33.320 31.823 -0.091 0.000 0.991 142 V HN 0.680 nan 8.190 nan 0.000 0.427 143 L N 5.999 127.180 121.223 -0.070 0.000 2.255 143 L HA 0.609 4.949 4.340 -0.000 0.000 0.289 143 L C -0.846 175.984 176.870 -0.067 0.000 1.046 143 L CA -0.248 54.549 54.840 -0.071 0.000 0.816 143 L CB 1.424 43.448 42.059 -0.058 0.000 1.197 143 L HN 0.435 nan 8.230 nan 0.000 0.427 144 V N 2.591 122.453 119.914 -0.087 0.000 2.680 144 V HA 0.317 4.436 4.120 -0.000 0.000 0.309 144 V C -0.550 175.483 176.094 -0.100 0.000 1.052 144 V CA -0.825 61.420 62.300 -0.091 0.000 0.908 144 V CB 2.245 33.997 31.823 -0.118 0.000 1.001 144 V HN 0.593 nan 8.190 nan 0.000 0.431 145 D N 4.101 124.454 120.400 -0.079 0.000 2.373 145 D HA 0.344 4.984 4.640 -0.000 0.000 0.227 145 D C -0.789 175.456 176.300 -0.091 0.000 1.091 145 D CA -0.277 53.682 54.000 -0.069 0.000 0.840 145 D CB 0.769 41.551 40.800 -0.030 0.000 1.060 145 D HN 0.240 nan 8.370 nan 0.000 0.502 146 I N 5.205 125.676 120.570 -0.165 0.000 2.355 146 I HA 0.179 4.349 4.170 -0.000 0.000 0.288 146 I C -0.064 175.988 176.117 -0.109 0.000 0.999 146 I CA -0.660 60.427 61.300 -0.355 0.000 1.163 146 I CB 0.423 38.056 38.000 -0.612 0.000 1.316 146 I HN 0.561 nan 8.210 nan 0.000 0.454 147 Y N 4.985 125.355 120.300 0.117 0.000 3.305 147 Y HA -0.258 4.292 4.550 -0.000 0.000 0.212 147 Y C 1.582 177.515 175.900 0.055 0.000 1.248 147 Y CA 0.558 58.714 58.100 0.094 0.000 1.359 147 Y CB -1.588 36.917 38.460 0.074 0.000 1.407 147 Y HN 0.956 nan 8.280 nan 0.000 0.572 148 G N -0.700 108.191 108.800 0.151 0.000 2.184 148 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.264 148 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.264 148 G C -0.007 174.933 174.900 0.068 0.000 0.975 148 G CA 0.307 45.466 45.100 0.099 0.000 0.642 148 G HN 0.440 nan 8.290 nan 0.000 0.536 149 L N 0.980 122.235 121.223 0.053 0.000 2.317 149 L HA 0.660 5.000 4.340 -0.000 0.000 0.281 149 L C 1.135 177.964 176.870 -0.068 0.000 1.024 149 L CA -0.541 54.297 54.840 -0.003 0.000 0.810 149 L CB 1.792 43.844 42.059 -0.012 0.000 1.240 149 L HN 0.155 nan 8.230 nan 0.000 0.427 150 G N 2.488 111.238 108.800 -0.084 0.000 2.355 150 G HA2 0.471 4.430 3.960 -0.000 0.000 0.276 150 G HA3 0.471 4.430 3.960 -0.000 0.000 0.276 150 G C -0.701 174.109 174.900 -0.150 0.000 1.198 150 G CA -0.163 44.877 45.100 -0.101 0.000 0.876 150 G HN 0.316 nan 8.290 nan 0.000 0.478 151 V N 3.971 123.798 119.914 -0.146 0.000 2.482 151 V HA 0.271 4.391 4.120 -0.000 0.000 0.295 151 V C -0.419 175.596 176.094 -0.131 0.000 1.026 151 V CA -0.806 61.396 62.300 -0.164 0.000 0.856 151 V CB 1.547 33.262 31.823 -0.179 0.000 1.001 151 V HN 0.698 nan 8.190 nan 0.000 0.424 152 L N 6.978 128.129 121.223 -0.121 0.000 2.259 152 L HA 0.578 4.917 4.340 -0.000 0.000 0.288 152 L C -0.260 176.555 176.870 -0.091 0.000 1.051 152 L CA 0.355 55.134 54.840 -0.102 0.000 0.824 152 L CB 0.487 42.489 42.059 -0.094 0.000 1.206 152 L HN 0.535 nan 8.230 nan 0.000 0.429 153 I N 4.954 125.464 120.570 -0.101 0.000 2.352 153 I HA 0.307 4.477 4.170 -0.000 0.000 0.290 153 I C 0.527 176.577 176.117 -0.112 0.000 1.036 153 I CA -0.101 61.140 61.300 -0.099 0.000 1.336 153 I CB 0.926 38.860 38.000 -0.110 0.000 1.407 153 I HN 0.701 nan 8.210 nan 0.000 0.497 154 T N 2.133 116.642 114.554 -0.075 0.000 2.924 154 T HA 0.935 5.285 4.350 -0.000 0.000 0.291 154 T C -0.280 174.325 174.700 -0.158 0.000 1.045 154 T CA -0.830 61.237 62.100 -0.054 0.000 1.015 154 T CB 2.255 71.196 68.868 0.122 0.000 1.103 154 T HN 1.002 nan 8.240 nan 0.000 0.496 155 G N 0.913 109.648 108.800 -0.107 0.000 2.368 155 G HA2 0.392 4.352 3.960 -0.000 0.000 0.303 155 G HA3 0.392 4.352 3.960 -0.000 0.000 0.303 155 G C -1.686 173.230 174.900 0.026 0.000 1.590 155 G CA -1.028 43.971 45.100 -0.167 0.000 0.938 155 G HN 0.788 nan 8.290 nan 0.000 0.675 156 D N 0.478 120.921 120.400 0.072 0.000 2.478 156 D HA 0.316 4.956 4.640 -0.000 0.000 0.234 156 D C 1.196 177.563 176.300 0.112 0.000 1.154 156 D CA 0.729 54.797 54.000 0.112 0.000 0.874 156 D CB 1.234 42.081 40.800 0.078 0.000 1.198 156 D HN 0.463 nan 8.370 nan 0.000 0.455 157 S N 0.299 116.090 115.700 0.151 0.000 2.558 157 S HA 0.293 4.763 4.470 -0.000 0.000 0.291 157 S C 1.409 176.048 174.600 0.066 0.000 1.306 157 S CA 0.823 59.103 58.200 0.133 0.000 1.056 157 S CB 0.215 63.459 63.200 0.072 0.000 0.836 157 S HN 0.698 nan 8.310 nan 0.000 0.504 158 G N 2.672 111.503 108.800 0.051 0.000 2.254 158 G HA2 -0.262 3.697 3.960 -0.000 0.000 0.225 158 G HA3 -0.262 3.697 3.960 -0.000 0.000 0.225 158 G C 0.891 175.803 174.900 0.020 0.000 1.003 158 G CA 0.312 45.431 45.100 0.031 0.000 0.622 158 G HN 1.102 nan 8.290 nan 0.000 0.507 159 V N 1.129 121.051 119.914 0.015 0.000 2.626 159 V HA 0.371 4.491 4.120 -0.000 0.000 0.252 159 V C 2.047 178.132 176.094 -0.015 0.000 1.067 159 V CA 3.430 65.727 62.300 -0.006 0.000 1.081 159 V CB -0.229 31.574 31.823 -0.033 0.000 0.686 159 V HN 2.358 nan 8.190 nan 0.000 0.468 160 G N -0.584 108.209 108.800 -0.012 0.000 2.151 160 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.156 160 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.156 160 G C 0.542 175.423 174.900 -0.032 0.000 1.017 160 G CA 0.363 45.453 45.100 -0.017 0.000 0.686 160 G HN 0.451 nan 8.290 nan 0.000 0.503 161 K N 0.342 120.716 120.400 -0.042 0.000 2.063 161 K HA -0.068 4.252 4.320 -0.000 0.000 0.208 161 K C 2.583 179.152 176.600 -0.051 0.000 1.048 161 K CA 1.726 57.974 56.287 -0.065 0.000 0.928 161 K CB -0.217 32.224 32.500 -0.100 0.000 0.713 161 K HN 0.318 nan 8.250 nan 0.000 0.442 162 S N 1.246 116.930 115.700 -0.028 0.000 2.355 162 S HA -0.125 4.345 4.470 -0.000 0.000 0.222 162 S C 1.832 176.422 174.600 -0.016 0.000 1.031 162 S CA 1.365 59.556 58.200 -0.015 0.000 0.993 162 S CB -0.148 63.056 63.200 0.007 0.000 0.859 162 S HN 0.274 nan 8.310 nan 0.000 0.453 163 E N 0.858 121.051 120.200 -0.012 0.000 2.118 163 E HA -0.084 4.266 4.350 -0.000 0.000 0.195 163 E C 2.233 178.817 176.600 -0.026 0.000 0.992 163 E CA 1.404 57.798 56.400 -0.011 0.000 0.804 163 E CB -0.612 29.084 29.700 -0.007 0.000 0.741 163 E HN 0.336 nan 8.360 nan 0.000 0.458 164 T N 0.099 114.631 114.554 -0.037 0.000 2.777 164 T HA -0.107 4.243 4.350 -0.000 0.000 0.266 164 T C 1.881 176.546 174.700 -0.059 0.000 1.040 164 T CA 1.239 63.310 62.100 -0.049 0.000 1.141 164 T CB -0.309 68.525 68.868 -0.058 0.000 0.868 164 T HN 0.294 nan 8.240 nan 0.000 0.444 165 A N 1.442 124.226 122.820 -0.060 0.000 1.902 165 A HA -0.022 4.298 4.320 -0.000 0.000 0.217 165 A C 2.219 179.756 177.584 -0.078 0.000 1.181 165 A CA 1.337 53.333 52.037 -0.070 0.000 0.623 165 A CB -0.851 18.113 19.000 -0.061 0.000 0.818 165 A HN 0.428 nan 8.150 nan 0.000 0.443 166 L N 0.261 121.449 121.223 -0.059 0.000 2.043 166 L HA -0.214 4.126 4.340 -0.000 0.000 0.212 166 L C 2.221 179.016 176.870 -0.125 0.000 1.075 166 L CA 2.858 57.655 54.840 -0.072 0.000 0.752 166 L CB -0.710 41.344 42.059 -0.007 0.000 0.891 166 L HN 0.615 nan 8.230 nan 0.000 0.432 167 E N -0.731 119.420 120.200 -0.083 0.000 2.106 167 E HA -0.215 4.135 4.350 -0.000 0.000 0.192 167 E C 2.239 178.780 176.600 -0.098 0.000 0.984 167 E CA 1.311 57.661 56.400 -0.083 0.000 0.806 167 E CB -0.212 29.459 29.700 -0.049 0.000 0.750 167 E HN 0.628 nan 8.360 nan 0.000 0.458 168 L N 0.593 121.770 121.223 -0.076 0.000 2.083 168 L HA -0.157 4.183 4.340 -0.000 0.000 0.209 168 L C 2.713 179.545 176.870 -0.063 0.000 1.083 168 L CA 1.138 55.971 54.840 -0.011 0.000 0.752 168 L CB -0.532 41.500 42.059 -0.046 0.000 0.899 168 L HN 0.249 nan 8.230 nan 0.000 0.433 169 V N -2.867 116.932 119.914 -0.191 0.000 2.548 169 V HA -0.214 3.906 4.120 -0.000 0.000 0.249 169 V C 2.075 177.904 176.094 -0.440 0.000 1.055 169 V CA 1.236 63.353 62.300 -0.304 0.000 1.065 169 V CB -0.504 31.088 31.823 -0.384 0.000 0.681 169 V HN 0.477 nan 8.190 nan 0.000 0.462 170 Q N 0.191 119.714 119.800 -0.462 0.000 2.224 170 Q HA -0.025 4.315 4.340 -0.000 0.000 0.203 170 Q C 2.204 178.064 176.000 -0.233 0.000 0.970 170 Q CA 1.296 56.864 55.803 -0.391 0.000 0.865 170 Q CB -0.098 28.488 28.738 -0.253 0.000 0.922 170 Q HN 0.655 nan 8.270 nan 0.000 0.445 171 R N -0.798 119.570 120.500 -0.221 0.000 2.313 171 R HA 0.060 4.400 4.340 -0.000 0.000 0.199 171 R C 0.873 176.918 176.300 -0.426 0.000 0.958 171 R CA 0.599 56.561 56.100 -0.231 0.000 1.047 171 R CB 0.494 30.715 30.300 -0.131 0.000 0.955 171 R HN 0.325 nan 8.270 nan 0.000 0.481 172 G N 0.621 109.173 108.800 -0.413 0.000 2.163 172 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.213 172 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.213 172 G C -0.065 174.538 174.900 -0.496 0.000 0.991 172 G CA -0.461 44.389 45.100 -0.416 0.000 0.653 172 G HN 0.336 nan 8.290 nan 0.000 0.518 173 H N -0.117 118.830 119.070 -0.205 0.000 2.517 173 H HA 0.688 5.244 4.556 -0.000 0.000 0.346 173 H C 0.546 175.773 175.328 -0.168 0.000 1.222 173 H CA -0.172 55.748 56.048 -0.214 0.000 1.314 173 H CB 0.875 30.476 29.762 -0.268 0.000 1.609 173 H HN 0.227 nan 8.280 nan 0.000 0.571 174 R N 0.586 121.083 120.500 -0.006 0.000 2.514 174 R HA 0.290 4.630 4.340 -0.000 0.000 0.301 174 R C -0.708 175.567 176.300 -0.043 0.000 0.962 174 R CA -0.948 55.127 56.100 -0.041 0.000 0.882 174 R CB 1.501 31.783 30.300 -0.031 0.000 1.143 174 R HN 0.243 nan 8.270 nan 0.000 0.452 175 L N 3.523 124.717 121.223 -0.047 0.000 2.292 175 L HA 0.319 4.658 4.340 -0.000 0.000 0.284 175 L C -0.211 176.656 176.870 -0.005 0.000 1.065 175 L CA 0.374 55.195 54.840 -0.031 0.000 0.806 175 L CB 0.970 43.015 42.059 -0.024 0.000 1.175 175 L HN 0.721 nan 8.230 nan 0.000 0.431 176 I N 3.976 124.544 120.570 -0.003 0.000 3.136 176 I HA 0.511 4.681 4.170 -0.000 0.000 0.262 176 I C 0.437 176.572 176.117 0.030 0.000 1.132 176 I CA 0.870 62.179 61.300 0.016 0.000 1.450 176 I CB -0.084 37.913 38.000 -0.006 0.000 1.315 176 I HN 0.710 nan 8.210 nan 0.000 0.460 177 A N -0.234 122.591 122.820 0.008 0.000 2.520 177 A HA 0.639 4.958 4.320 -0.000 0.000 0.298 177 A C -1.749 175.836 177.584 0.001 0.000 1.051 177 A CA -0.422 51.623 52.037 0.014 0.000 0.690 177 A CB 1.260 20.265 19.000 0.008 0.000 1.281 177 A HN 0.070 nan 8.150 nan 0.000 0.402 178 D N 1.273 121.682 120.400 0.015 0.000 2.375 178 D HA 0.517 5.157 4.640 -0.000 0.000 0.247 178 D C 0.573 176.890 176.300 0.029 0.000 1.061 178 D CA 0.756 54.763 54.000 0.011 0.000 0.834 178 D CB 1.364 42.178 40.800 0.023 0.000 1.247 178 D HN 0.569 nan 8.370 nan 0.000 0.489 179 D N 1.709 122.125 120.400 0.025 0.000 4.173 179 D HA -0.231 4.409 4.640 -0.000 0.000 0.206 179 D C -0.286 176.107 176.300 0.156 0.000 1.143 179 D CA 1.122 55.191 54.000 0.115 0.000 2.351 179 D CB -0.411 40.463 40.800 0.124 0.000 1.180 179 D HN 0.483 nan 8.370 nan 0.000 0.409 180 R N 0.673 121.230 120.500 0.095 0.000 2.265 180 R HA 0.519 4.859 4.340 -0.000 0.000 0.328 180 R C -1.003 175.322 176.300 0.041 0.000 0.969 180 R CA -0.378 55.769 56.100 0.079 0.000 0.832 180 R CB 1.134 31.470 30.300 0.060 0.000 1.139 180 R HN 0.046 nan 8.270 nan 0.000 0.457 181 V N 4.823 124.753 119.914 0.027 0.000 2.350 181 V HA 0.166 4.286 4.120 -0.000 0.000 0.285 181 V C -0.549 175.548 176.094 0.006 0.000 1.014 181 V CA -0.934 61.367 62.300 0.003 0.000 0.831 181 V CB 1.583 33.389 31.823 -0.029 0.000 1.000 181 V HN 0.627 nan 8.190 nan 0.000 0.433 182 D N 4.253 124.669 120.400 0.026 0.000 2.339 182 D HA 0.381 5.021 4.640 -0.000 0.000 0.241 182 D C 0.055 176.385 176.300 0.049 0.000 1.183 182 D CA 0.242 54.274 54.000 0.053 0.000 0.859 182 D CB 1.853 42.704 40.800 0.085 0.000 1.067 182 D HN 0.492 nan 8.370 nan 0.000 0.484 183 V N 0.895 120.827 119.914 0.030 0.000 2.815 183 V HA 0.856 4.976 4.120 -0.000 0.000 0.314 183 V C -0.929 175.264 176.094 0.165 0.000 1.064 183 V CA -0.866 61.421 62.300 -0.022 0.000 0.952 183 V CB 1.518 33.265 31.823 -0.126 0.000 1.020 183 V HN 0.444 nan 8.190 nan 0.000 0.439 184 Y N 0.310 120.707 120.300 0.162 0.000 2.597 184 Y HA 0.664 5.214 4.550 -0.000 0.000 0.340 184 Y C -0.632 175.410 175.900 0.237 0.000 1.097 184 Y CA -1.437 56.825 58.100 0.270 0.000 1.037 184 Y CB 1.815 40.367 38.460 0.153 0.000 1.305 184 Y HN 0.795 nan 8.280 nan 0.000 0.463 185 Q N 2.750 122.848 119.800 0.497 0.000 2.337 185 Q HA 0.165 4.505 4.340 -0.000 0.000 0.255 185 Q C 0.740 176.943 176.000 0.338 0.000 0.997 185 Q CA -0.202 55.786 55.803 0.308 0.000 0.925 185 Q CB 1.363 30.245 28.738 0.241 0.000 1.212 185 Q HN 0.973 nan 8.270 nan 0.000 0.436 186 Q N 3.248 123.198 119.800 0.250 0.000 2.172 186 Q HA -0.093 4.247 4.340 -0.000 0.000 0.200 186 Q C -0.629 175.463 176.000 0.154 0.000 0.964 186 Q CA 1.955 57.925 55.803 0.279 0.000 0.855 186 Q CB 0.425 29.279 28.738 0.193 0.000 0.918 186 Q HN 0.866 nan 8.270 nan 0.000 0.444 187 D N -4.663 115.804 120.400 0.112 0.000 2.879 187 D HA 0.121 4.761 4.640 -0.000 0.000 0.346 187 D C 0.197 176.537 176.300 0.065 0.000 1.390 187 D CA 0.083 54.129 54.000 0.076 0.000 0.838 187 D CB -0.130 40.707 40.800 0.062 0.000 1.416 187 D HN -0.141 nan 8.370 nan 0.000 0.493 188 E N -0.676 119.553 120.200 0.050 0.000 2.267 188 E HA -0.125 4.225 4.350 -0.000 0.000 0.197 188 E C 1.156 177.785 176.600 0.047 0.000 0.998 188 E CA 2.058 58.485 56.400 0.045 0.000 0.830 188 E CB -0.851 28.869 29.700 0.034 0.000 0.751 188 E HN 0.548 nan 8.360 nan 0.000 0.491 189 Q N -1.705 118.124 119.800 0.048 0.000 2.074 189 Q HA 0.351 4.691 4.340 -0.000 0.000 0.265 189 Q C -0.633 175.393 176.000 0.043 0.000 0.855 189 Q CA -0.275 55.555 55.803 0.045 0.000 1.083 189 Q CB 0.430 29.192 28.738 0.041 0.000 1.260 189 Q HN 0.091 nan 8.270 nan 0.000 0.427 190 T N 0.897 115.478 114.554 0.045 0.000 3.395 190 T HA 0.463 4.812 4.350 -0.000 0.000 0.330 190 T C -1.150 173.556 174.700 0.011 0.000 1.076 190 T CA -0.331 61.786 62.100 0.027 0.000 1.070 190 T CB 1.274 70.161 68.868 0.032 0.000 1.119 190 T HN 0.243 nan 8.240 nan 0.000 0.462 191 I N 2.808 123.359 120.570 -0.032 0.000 2.412 191 I HA 0.624 4.794 4.170 -0.000 0.000 0.296 191 I C -0.498 175.502 176.117 -0.195 0.000 0.987 191 I CA -0.721 60.525 61.300 -0.090 0.000 1.180 191 I CB 1.758 39.715 38.000 -0.071 0.000 1.340 191 I HN 0.322 nan 8.210 nan 0.000 0.455 192 V N 4.918 124.582 119.914 -0.417 0.000 2.555 192 V HA 0.765 4.885 4.120 -0.000 0.000 0.302 192 V C 0.289 176.121 176.094 -0.435 0.000 1.038 192 V CA -0.539 61.471 62.300 -0.483 0.000 0.887 192 V CB 1.628 33.008 31.823 -0.738 0.000 0.991 192 V HN 0.852 nan 8.190 nan 0.000 0.434 193 G N 2.311 110.980 108.800 -0.219 0.000 2.448 193 G HA2 0.888 4.847 3.960 -0.000 0.000 0.324 193 G HA3 0.888 4.847 3.960 -0.000 0.000 0.324 193 G C -0.867 174.003 174.900 -0.051 0.000 1.203 193 G CA -0.153 44.873 45.100 -0.124 0.000 0.954 193 G HN 1.234 nan 8.290 nan 0.000 0.480 194 A N -0.277 122.543 122.820 -0.001 0.000 2.601 194 A HA 0.912 5.231 4.320 -0.000 0.000 0.291 194 A C -0.428 177.180 177.584 0.039 0.000 1.075 194 A CA -0.050 52.008 52.037 0.035 0.000 0.671 194 A CB 1.026 20.072 19.000 0.077 0.000 1.277 194 A HN 2.121 nan 8.150 nan 0.000 0.417 195 A N 0.872 123.718 122.820 0.042 0.000 2.303 195 A HA 0.821 5.141 4.320 -0.000 0.000 0.317 195 A C -2.688 174.917 177.584 0.035 0.000 1.149 195 A CA -1.653 50.407 52.037 0.037 0.000 0.822 195 A CB -0.145 18.878 19.000 0.039 0.000 1.131 195 A HN 0.493 nan 8.150 nan 0.000 0.493 196 P HA 0.182 nan 4.420 nan 0.000 0.268 196 P C -1.954 175.351 177.300 0.008 0.000 1.204 196 P CA -0.887 62.228 63.100 0.025 0.000 0.768 196 P CB 0.284 31.999 31.700 0.025 0.000 0.842 197 P HA -0.255 nan 4.420 nan 0.000 0.219 197 P C 1.390 178.669 177.300 -0.035 0.000 1.158 197 P CA 1.102 64.188 63.100 -0.023 0.000 0.895 197 P CB -0.236 31.454 31.700 -0.016 0.000 0.792 198 I N -1.604 118.956 120.570 -0.017 0.000 2.423 198 I HA -0.177 3.993 4.170 -0.000 0.000 0.254 198 I C 1.618 177.727 176.117 -0.013 0.000 1.151 198 I CA 1.613 62.904 61.300 -0.015 0.000 1.421 198 I CB -0.428 37.570 38.000 -0.003 0.000 1.079 198 I HN -0.118 nan 8.210 nan 0.000 0.431 199 L N -0.626 120.594 121.223 -0.005 0.000 2.667 199 L HA 0.202 4.541 4.340 -0.000 0.000 0.232 199 L C 1.018 177.892 176.870 0.007 0.000 1.138 199 L CA -0.210 54.635 54.840 0.008 0.000 0.921 199 L CB -0.363 41.709 42.059 0.023 0.000 1.180 199 L HN 0.022 nan 8.230 nan 0.000 0.487 200 S N 0.039 115.714 115.700 -0.042 0.000 2.544 200 S HA -0.030 4.440 4.470 -0.000 0.000 0.290 200 S C 0.857 175.429 174.600 -0.047 0.000 1.276 200 S CA 0.054 58.195 58.200 -0.097 0.000 1.075 200 S CB -0.180 62.849 63.200 -0.285 0.000 0.849 200 S HN 0.576 nan 8.310 nan 0.000 0.494 201 H N 0.442 119.528 119.070 0.026 0.000 3.395 201 H HA -0.164 4.392 4.556 -0.000 0.000 0.222 201 H C -0.322 175.029 175.328 0.038 0.000 1.099 201 H CA 1.163 57.232 56.048 0.034 0.000 1.182 201 H CB -2.312 27.472 29.762 0.036 0.000 1.188 201 H HN 0.500 nan 8.280 nan 0.000 0.317 202 L N 0.520 121.828 121.223 0.140 0.000 2.334 202 L HA 0.584 4.924 4.340 -0.000 0.000 0.275 202 L C 0.478 177.391 176.870 0.072 0.000 1.036 202 L CA -0.561 54.334 54.840 0.092 0.000 0.807 202 L CB 1.830 43.925 42.059 0.060 0.000 1.231 202 L HN -0.034 nan 8.230 nan 0.000 0.438 203 L N 2.426 123.688 121.223 0.065 0.000 2.431 203 L HA 0.437 4.777 4.340 -0.000 0.000 0.266 203 L C -0.534 176.363 176.870 0.046 0.000 0.978 203 L CA -0.483 54.387 54.840 0.051 0.000 0.822 203 L CB 2.560 44.651 42.059 0.054 0.000 1.310 203 L HN 0.566 nan 8.230 nan 0.000 0.409 204 E N 4.747 124.970 120.200 0.038 0.000 2.113 204 E HA 0.437 4.787 4.350 -0.000 0.000 0.273 204 E C -1.456 175.163 176.600 0.031 0.000 0.924 204 E CA -0.497 55.924 56.400 0.035 0.000 0.764 204 E CB 1.473 31.194 29.700 0.034 0.000 1.104 204 E HN 0.480 nan 8.360 nan 0.000 0.406 205 I N 3.529 124.117 120.570 0.030 0.000 2.382 205 I HA 0.274 4.444 4.170 -0.000 0.000 0.286 205 I C 0.809 176.939 176.117 0.022 0.000 1.002 205 I CA -0.645 60.671 61.300 0.026 0.000 1.135 205 I CB 1.515 39.532 38.000 0.029 0.000 1.288 205 I HN 0.513 nan 8.210 nan 0.000 0.448 206 R N 4.512 125.024 120.500 0.019 0.000 2.501 206 R HA 0.376 4.716 4.340 -0.000 0.000 0.319 206 R C 1.115 177.424 176.300 0.014 0.000 0.913 206 R CA 0.837 56.947 56.100 0.016 0.000 1.104 206 R CB -1.165 29.144 30.300 0.015 0.000 0.901 206 R HN 1.165 nan 8.270 nan 0.000 0.407 207 G N 0.498 109.306 108.800 0.013 0.000 2.475 207 G HA2 -0.274 3.685 3.960 -0.000 0.000 0.209 207 G HA3 -0.274 3.685 3.960 -0.000 0.000 0.209 207 G C 1.225 176.132 174.900 0.012 0.000 1.127 207 G CA 0.437 45.544 45.100 0.011 0.000 0.681 207 G HN 0.671 nan 8.290 nan 0.000 0.517 208 L N 1.031 122.263 121.223 0.015 0.000 2.253 208 L HA 0.498 4.838 4.340 -0.000 0.000 0.205 208 L C 1.997 178.876 176.870 0.015 0.000 1.078 208 L CA 1.228 56.077 54.840 0.015 0.000 0.805 208 L CB -0.658 41.414 42.059 0.020 0.000 0.963 208 L HN 1.463 nan 8.230 nan 0.000 0.459 209 G N 0.700 109.510 108.800 0.018 0.000 2.464 209 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.216 209 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.216 209 G C -0.504 174.410 174.900 0.023 0.000 1.186 209 G CA -0.566 44.545 45.100 0.018 0.000 1.010 209 G HN 0.036 nan 8.290 nan 0.000 0.585 210 I N 1.779 122.362 120.570 0.022 0.000 2.395 210 I HA 0.536 4.706 4.170 -0.000 0.000 0.289 210 I C 0.466 176.602 176.117 0.031 0.000 1.023 210 I CA -0.474 60.843 61.300 0.028 0.000 1.350 210 I CB 1.032 39.047 38.000 0.025 0.000 1.409 210 I HN 0.682 nan 8.210 nan 0.000 0.507 211 I N 2.647 123.244 120.570 0.044 0.000 2.689 211 I HA 0.542 4.711 4.170 -0.000 0.000 0.299 211 I C -0.855 175.304 176.117 0.070 0.000 1.059 211 I CA -0.574 60.756 61.300 0.050 0.000 1.055 211 I CB 1.898 39.937 38.000 0.064 0.000 1.243 211 I HN 0.313 nan 8.210 nan 0.000 0.425 212 D N 4.195 124.634 120.400 0.066 0.000 2.454 212 D HA 0.241 4.881 4.640 -0.000 0.000 0.225 212 D C 1.057 177.422 176.300 0.109 0.000 1.081 212 D CA -0.468 53.589 54.000 0.094 0.000 0.864 212 D CB 1.832 42.680 40.800 0.079 0.000 1.040 212 D HN 0.603 nan 8.370 nan 0.000 0.517 213 V N 2.913 122.926 119.914 0.163 0.000 2.594 213 V HA -0.203 3.917 4.120 -0.000 0.000 0.253 213 V C 2.135 178.350 176.094 0.202 0.000 1.069 213 V CA 1.570 64.039 62.300 0.282 0.000 1.082 213 V CB -0.911 31.042 31.823 0.217 0.000 0.680 213 V HN 0.534 nan 8.190 nan 0.000 0.469 214 M N 1.833 121.459 119.600 0.043 0.000 2.200 214 M HA -0.065 4.415 4.480 -0.000 0.000 0.265 214 M C 2.017 178.321 176.300 0.007 0.000 1.066 214 M CA 2.233 57.500 55.300 -0.054 0.000 1.127 214 M CB -1.011 31.456 32.600 -0.221 0.000 1.379 214 M HN 0.471 nan 8.290 nan 0.000 0.420 215 N N 0.049 118.762 118.700 0.022 0.000 2.300 215 N HA -0.059 4.681 4.740 -0.000 0.000 0.179 215 N C 1.500 176.950 175.510 -0.100 0.000 1.016 215 N CA 1.216 54.256 53.050 -0.016 0.000 0.876 215 N CB 0.041 38.529 38.487 0.001 0.000 0.979 215 N HN 0.495 nan 8.380 nan 0.000 0.432 216 L N -1.035 120.080 121.223 -0.180 0.000 2.477 216 L HA 0.142 4.482 4.340 -0.000 0.000 0.220 216 L C 0.675 177.069 176.870 -0.792 0.000 1.106 216 L CA 0.352 54.883 54.840 -0.514 0.000 0.851 216 L CB 0.058 41.681 42.059 -0.727 0.000 0.994 216 L HN 0.047 nan 8.230 nan 0.000 0.462 217 F N -0.832 119.098 119.950 -0.032 0.000 2.871 217 F HA 0.458 4.985 4.527 -0.000 0.000 0.344 217 F C 1.202 176.975 175.800 -0.046 0.000 1.078 217 F CA 0.069 58.045 58.000 -0.039 0.000 1.149 217 F CB 0.630 39.603 39.000 -0.045 0.000 1.087 217 F HN -0.003 nan 8.300 nan 0.000 0.557 218 G N 1.009 109.858 108.800 0.083 0.000 2.710 218 G HA2 0.030 3.990 3.960 -0.000 0.000 0.668 218 G HA3 0.030 3.990 3.960 -0.000 0.000 0.668 218 G C 0.734 175.636 174.900 0.003 0.000 1.320 218 G CA -0.446 44.673 45.100 0.032 0.000 0.860 218 G HN 0.445 nan 8.290 nan 0.000 0.538 219 A N -0.507 122.303 122.820 -0.016 0.000 2.076 219 A HA 0.247 4.567 4.320 -0.000 0.000 0.220 219 A C 2.785 180.346 177.584 -0.038 0.000 1.160 219 A CA 2.587 54.600 52.037 -0.040 0.000 0.653 219 A CB -0.792 18.198 19.000 -0.017 0.000 0.801 219 A HN 2.409 nan 8.150 nan 0.000 0.455 220 G N -1.126 107.664 108.800 -0.017 0.000 2.559 220 G HA2 0.124 4.083 3.960 -0.000 0.000 0.216 220 G HA3 0.124 4.083 3.960 -0.000 0.000 0.216 220 G C 1.331 176.204 174.900 -0.044 0.000 1.126 220 G CA 1.002 46.088 45.100 -0.024 0.000 0.778 220 G HN 0.770 nan 8.290 nan 0.000 0.543 221 A N -0.417 122.379 122.820 -0.041 0.000 2.195 221 A HA 0.537 4.857 4.320 -0.000 0.000 0.210 221 A C 0.980 178.513 177.584 -0.085 0.000 1.165 221 A CA 0.958 52.953 52.037 -0.069 0.000 0.806 221 A CB 0.016 19.007 19.000 -0.015 0.000 0.847 221 A HN 0.727 nan 8.150 nan 0.000 0.482 222 V N -3.206 116.643 119.914 -0.108 0.000 3.001 222 V HA 0.838 4.958 4.120 -0.000 0.000 0.314 222 V C -0.581 175.475 176.094 -0.063 0.000 1.099 222 V CA -1.259 60.966 62.300 -0.124 0.000 0.989 222 V CB 1.710 33.327 31.823 -0.343 0.000 1.040 222 V HN 0.335 nan 8.190 nan 0.000 0.434 223 R N 0.404 120.896 120.500 -0.014 0.000 2.584 223 R HA 0.595 4.934 4.340 -0.000 0.000 0.276 223 R C 0.886 177.220 176.300 0.056 0.000 1.046 223 R CA 0.388 56.499 56.100 0.018 0.000 0.906 223 R CB 2.133 32.438 30.300 0.007 0.000 1.215 223 R HN 1.018 nan 8.270 nan 0.000 0.449 224 E N 2.233 122.474 120.200 0.069 0.000 2.085 224 E HA -0.159 4.191 4.350 -0.000 0.000 0.194 224 E C 0.147 176.785 176.600 0.063 0.000 0.994 224 E CA 2.175 58.624 56.400 0.081 0.000 0.801 224 E CB -0.558 29.186 29.700 0.074 0.000 0.743 224 E HN 0.787 nan 8.360 nan 0.000 0.453 225 D N -4.633 115.794 120.400 0.045 0.000 2.792 225 D HA 0.530 5.170 4.640 -0.000 0.000 0.335 225 D C -0.446 175.859 176.300 0.008 0.000 1.353 225 D CA 0.290 54.306 54.000 0.027 0.000 0.839 225 D CB 0.873 41.699 40.800 0.044 0.000 1.396 225 D HN 0.298 nan 8.370 nan 0.000 0.479 226 T N -1.348 113.196 114.554 -0.017 0.000 2.831 226 T HA 0.533 4.882 4.350 -0.000 0.000 0.333 226 T C -1.411 173.254 174.700 -0.058 0.000 1.684 226 T CA -0.161 61.923 62.100 -0.026 0.000 1.049 226 T CB 0.780 69.632 68.868 -0.027 0.000 1.518 226 T HN 0.891 nan 8.240 nan 0.000 0.491 227 T N 2.315 116.841 114.554 -0.047 0.000 2.897 227 T HA 0.590 4.940 4.350 -0.000 0.000 0.294 227 T C 0.267 174.926 174.700 -0.069 0.000 1.004 227 T CA -0.827 61.235 62.100 -0.063 0.000 1.106 227 T CB 0.138 68.990 68.868 -0.028 0.000 0.949 227 T HN 0.440 nan 8.240 nan 0.000 0.520 228 I N 3.495 124.012 120.570 -0.087 0.000 2.379 228 I HA 0.224 4.394 4.170 -0.000 0.000 0.290 228 I C 1.069 177.130 176.117 -0.093 0.000 1.063 228 I CA -0.337 60.904 61.300 -0.098 0.000 1.351 228 I CB 0.379 38.316 38.000 -0.105 0.000 1.410 228 I HN 0.844 nan 8.210 nan 0.000 0.505 229 S N 5.171 120.787 115.700 -0.139 0.000 2.527 229 S HA 0.284 4.754 4.470 -0.000 0.000 0.227 229 S C 0.228 174.614 174.600 -0.356 0.000 1.059 229 S CA -0.011 58.083 58.200 -0.177 0.000 0.919 229 S CB 0.445 63.541 63.200 -0.174 0.000 0.805 229 S HN 0.510 nan 8.310 nan 0.000 0.500 230 L N 1.129 122.117 121.223 -0.391 0.000 2.434 230 L HA 0.603 4.943 4.340 -0.000 0.000 0.260 230 L C -2.117 174.624 176.870 -0.215 0.000 0.983 230 L CA -0.594 54.002 54.840 -0.406 0.000 0.820 230 L CB 1.524 43.151 42.059 -0.721 0.000 1.361 230 L HN -0.094 nan 8.230 nan 0.000 0.410 231 I N 4.689 125.180 120.570 -0.131 0.000 2.406 231 I HA 0.471 4.641 4.170 -0.000 0.000 0.290 231 I C -0.716 175.381 176.117 -0.034 0.000 0.999 231 I CA -0.638 60.618 61.300 -0.073 0.000 1.124 231 I CB 1.784 39.762 38.000 -0.037 0.000 1.289 231 I HN 0.313 nan 8.210 nan 0.000 0.441 232 V N 6.224 126.120 119.914 -0.029 0.000 2.326 232 V HA 0.234 4.354 4.120 -0.000 0.000 0.281 232 V C -0.304 175.809 176.094 0.031 0.000 1.015 232 V CA -0.701 61.601 62.300 0.002 0.000 0.823 232 V CB 1.241 33.042 31.823 -0.036 0.000 1.009 232 V HN 0.658 nan 8.190 nan 0.000 0.436 233 H N 5.339 124.408 119.070 -0.002 0.000 2.620 233 H HA 0.562 5.118 4.556 -0.000 0.000 0.313 233 H C -0.584 174.770 175.328 0.044 0.000 1.075 233 H CA -0.315 55.740 56.048 0.012 0.000 1.397 233 H CB 0.934 30.710 29.762 0.023 0.000 1.446 233 H HN 0.573 nan 8.280 nan 0.000 0.493 234 L N 4.853 125.787 121.223 -0.482 0.000 2.255 234 L HA 0.263 4.603 4.340 -0.000 0.000 0.289 234 L C -0.115 176.531 176.870 -0.373 0.000 1.046 234 L CA -0.501 54.171 54.840 -0.280 0.000 0.816 234 L CB 0.806 42.752 42.059 -0.188 0.000 1.197 234 L HN 0.616 nan 8.230 nan 0.000 0.427 235 E N 3.342 123.516 120.200 -0.045 0.000 2.165 235 E HA 0.182 4.532 4.350 -0.000 0.000 0.266 235 E C -0.401 176.311 176.600 0.186 0.000 0.889 235 E CA -0.766 55.709 56.400 0.126 0.000 0.756 235 E CB 1.016 30.937 29.700 0.368 0.000 1.131 235 E HN 0.406 nan 8.360 nan 0.000 0.411 236 N N 3.517 122.294 118.700 0.129 0.000 2.293 236 N HA -0.079 4.661 4.740 -0.000 0.000 0.253 236 N C -1.231 174.419 175.510 0.233 0.000 1.248 236 N CA 0.175 53.313 53.050 0.146 0.000 0.845 236 N CB 0.308 38.855 38.487 0.099 0.000 1.073 236 N HN 0.530 nan 8.380 nan 0.000 0.464 237 W N 3.682 125.024 121.300 0.070 0.000 2.266 237 W HA 0.345 5.005 4.660 -0.000 0.000 0.317 237 W C -0.663 175.917 176.519 0.102 0.000 1.310 237 W CA -0.032 57.373 57.345 0.101 0.000 1.207 237 W CB 0.579 30.030 29.460 -0.016 0.000 1.199 237 W HN 0.322 nan 8.180 nan 0.000 0.544 238 T N 8.102 122.164 114.554 -0.820 0.000 2.916 238 T HA 0.191 4.541 4.350 -0.000 0.000 0.298 238 T C -1.899 172.068 174.700 -1.222 0.000 1.031 238 T CA -1.037 60.549 62.100 -0.856 0.000 0.993 238 T CB 2.056 70.717 68.868 -0.345 0.000 1.045 238 T HN 0.166 nan 8.240 nan 0.000 0.454 239 P HA -0.117 nan 4.420 nan 0.000 0.221 239 P C 0.591 177.723 177.300 -0.280 0.000 1.141 239 P CA 1.112 63.860 63.100 -0.588 0.000 0.794 239 P CB 0.219 31.759 31.700 -0.265 0.000 0.764 240 D N -1.225 119.008 120.400 -0.279 0.000 2.240 240 D HA -0.005 4.634 4.640 -0.000 0.000 0.206 240 D C 0.715 176.930 176.300 -0.143 0.000 0.963 240 D CA 0.840 54.744 54.000 -0.161 0.000 0.863 240 D CB -0.255 40.461 40.800 -0.140 0.000 0.973 240 D HN 0.228 nan 8.370 nan 0.000 0.501 241 K N 0.507 120.795 120.400 -0.187 0.000 2.168 241 K HA 0.391 4.711 4.320 -0.000 0.000 0.258 241 K C 0.475 176.984 176.600 -0.151 0.000 1.010 241 K CA -0.131 56.026 56.287 -0.216 0.000 0.929 241 K CB 1.035 33.363 32.500 -0.287 0.000 0.998 241 K HN 0.061 nan 8.250 nan 0.000 0.479 242 T N -1.553 112.792 114.554 -0.349 0.000 2.916 242 T HA 0.717 5.067 4.350 -0.000 0.000 0.292 242 T C -0.833 173.553 174.700 -0.523 0.000 1.064 242 T CA -0.864 61.148 62.100 -0.147 0.000 1.011 242 T CB 0.667 69.508 68.868 -0.044 0.000 1.152 242 T HN 0.293 nan 8.240 nan 0.000 0.510 243 F N -0.758 119.235 119.950 0.073 0.000 2.613 243 F HA 0.390 4.917 4.527 -0.000 0.000 0.310 243 F C -0.052 175.780 175.800 0.054 0.000 1.085 243 F CA -1.343 56.698 58.000 0.069 0.000 0.945 243 F CB 1.292 40.347 39.000 0.091 0.000 1.298 243 F HN 0.523 nan 8.300 nan 0.000 0.455 244 D N 1.991 122.518 120.400 0.211 0.000 2.502 244 D HA 0.025 4.665 4.640 -0.000 0.000 0.249 244 D C 0.875 177.251 176.300 0.127 0.000 1.188 244 D CA 0.603 54.683 54.000 0.133 0.000 0.890 244 D CB 0.764 41.629 40.800 0.109 0.000 1.140 244 D HN 0.556 nan 8.370 nan 0.000 0.505 245 R N 1.914 122.472 120.500 0.097 0.000 2.334 245 R HA 0.211 4.551 4.340 -0.000 0.000 0.212 245 R C 0.136 176.455 176.300 0.031 0.000 0.897 245 R CA 0.077 56.216 56.100 0.065 0.000 1.056 245 R CB 0.627 30.965 30.300 0.064 0.000 1.046 245 R HN 0.296 nan 8.270 nan 0.000 0.513 246 L N -0.804 120.447 121.223 0.046 0.000 2.365 246 L HA 0.419 4.759 4.340 -0.000 0.000 0.273 246 L C 1.204 178.105 176.870 0.050 0.000 1.000 246 L CA -0.711 54.153 54.840 0.041 0.000 0.819 246 L CB 1.940 44.037 42.059 0.063 0.000 1.284 246 L HN 0.018 nan 8.230 nan 0.000 0.418 247 G N 0.457 109.284 108.800 0.045 0.000 2.653 247 G HA2 -0.149 3.810 3.960 -0.000 0.000 0.212 247 G HA3 -0.149 3.810 3.960 -0.000 0.000 0.212 247 G C 1.219 176.152 174.900 0.055 0.000 1.138 247 G CA 0.515 45.646 45.100 0.053 0.000 0.782 247 G HN 0.665 nan 8.290 nan 0.000 0.535 248 S N 0.365 116.099 115.700 0.056 0.000 2.441 248 S HA -0.044 4.426 4.470 -0.000 0.000 0.242 248 S C 1.850 176.477 174.600 0.045 0.000 1.018 248 S CA 0.383 58.613 58.200 0.050 0.000 0.988 248 S CB -0.346 62.885 63.200 0.053 0.000 0.778 248 S HN 0.666 nan 8.310 nan 0.000 0.498 249 G N 0.872 109.703 108.800 0.051 0.000 2.257 249 G HA2 0.299 4.259 3.960 -0.000 0.000 0.235 249 G HA3 0.299 4.259 3.960 -0.000 0.000 0.235 249 G C 0.247 175.175 174.900 0.047 0.000 1.225 249 G CA 0.369 45.499 45.100 0.049 0.000 0.878 249 G HN 0.498 nan 8.290 nan 0.000 0.505 250 E N 2.341 122.563 120.200 0.038 0.000 3.157 250 E HA 0.252 4.602 4.350 -0.000 0.000 0.203 250 E C 0.633 177.252 176.600 0.032 0.000 0.982 250 E CA -0.312 56.109 56.400 0.036 0.000 1.217 250 E CB -0.239 29.477 29.700 0.026 0.000 1.123 250 E HN 0.768 nan 8.360 nan 0.000 0.457 251 Q N -0.120 119.701 119.800 0.035 0.000 2.394 251 Q HA 0.550 4.890 4.340 -0.000 0.000 0.248 251 Q C -0.329 175.688 176.000 0.028 0.000 0.992 251 Q CA 0.238 56.055 55.803 0.022 0.000 0.888 251 Q CB 1.300 30.049 28.738 0.018 0.000 1.257 251 Q HN 0.332 nan 8.270 nan 0.000 0.462 252 T N 1.039 115.601 114.554 0.012 0.000 2.889 252 T HA 0.291 4.641 4.350 -0.000 0.000 0.315 252 T C -1.715 172.980 174.700 -0.007 0.000 1.291 252 T CA -0.695 61.412 62.100 0.012 0.000 1.028 252 T CB 1.909 70.789 68.868 0.020 0.000 1.235 252 T HN 0.530 nan 8.240 nan 0.000 0.491 253 Q N 2.092 121.885 119.800 -0.012 0.000 2.323 253 Q HA 0.628 4.967 4.340 -0.000 0.000 0.271 253 Q C -1.394 174.592 176.000 -0.023 0.000 1.048 253 Q CA -0.710 55.077 55.803 -0.027 0.000 0.792 253 Q CB 1.320 30.032 28.738 -0.044 0.000 1.280 253 Q HN 0.577 nan 8.270 nan 0.000 0.441 254 L N 4.560 125.771 121.223 -0.020 0.000 2.331 254 L HA 0.339 4.679 4.340 -0.000 0.000 0.278 254 L C -0.656 176.192 176.870 -0.037 0.000 1.106 254 L CA -0.263 54.572 54.840 -0.008 0.000 0.824 254 L CB 0.611 42.677 42.059 0.011 0.000 1.142 254 L HN 0.622 nan 8.230 nan 0.000 0.443 255 I N 4.402 124.952 120.570 -0.033 0.000 2.583 255 I HA 0.244 4.413 4.170 -0.000 0.000 0.276 255 I C -0.347 175.781 176.117 0.019 0.000 1.089 255 I CA -0.081 61.143 61.300 -0.126 0.000 1.103 255 I CB 0.415 38.326 38.000 -0.150 0.000 1.209 255 I HN 0.441 nan 8.210 nan 0.000 0.484 256 F N 5.056 125.013 119.950 0.010 0.000 2.985 256 F HA -0.342 4.185 4.527 -0.001 0.000 0.303 256 F C 0.547 176.357 175.800 0.017 0.000 0.976 256 F CA 0.276 58.286 58.000 0.018 0.000 1.013 256 F CB -0.700 38.316 39.000 0.028 0.000 1.060 256 F HN 0.674 nan 8.300 nan 0.000 0.780 257 D N -2.701 117.813 120.400 0.190 0.000 2.653 257 D HA -0.186 4.454 4.640 -0.000 0.000 0.184 257 D C 0.040 176.390 176.300 0.083 0.000 0.993 257 D CA 1.264 55.330 54.000 0.109 0.000 1.027 257 D CB -0.950 39.904 40.800 0.090 0.000 1.089 257 D HN 0.247 nan 8.370 nan 0.000 0.447 258 V N 1.653 121.622 119.914 0.091 0.000 2.407 258 V HA 0.408 4.528 4.120 -0.000 0.000 0.278 258 V C -2.160 173.957 176.094 0.038 0.000 1.037 258 V CA -1.223 61.114 62.300 0.061 0.000 0.900 258 V CB 1.677 33.537 31.823 0.062 0.000 0.983 258 V HN -0.144 nan 8.190 nan 0.000 0.459 259 P HA 0.295 nan 4.420 nan 0.000 0.288 259 P C -0.689 176.628 177.300 0.028 0.000 1.363 259 P CA -0.248 62.868 63.100 0.026 0.000 0.837 259 P CB 0.828 32.546 31.700 0.029 0.000 0.981 260 V N 6.946 126.867 119.914 0.012 0.000 2.432 260 V HA 0.278 4.398 4.120 -0.000 0.000 0.275 260 V C -1.776 174.331 176.094 0.022 0.000 1.043 260 V CA -2.154 60.151 62.300 0.009 0.000 0.925 260 V CB 0.967 32.774 31.823 -0.026 0.000 0.985 260 V HN 0.449 nan 8.190 nan 0.000 0.466 261 P HA 0.105 nan 4.420 nan 0.000 0.266 261 P C -0.778 176.546 177.300 0.040 0.000 1.193 261 P CA -0.021 63.133 63.100 0.090 0.000 0.770 261 P CB 0.825 32.662 31.700 0.228 0.000 0.836 262 K N 2.266 122.694 120.400 0.047 0.000 2.427 262 K HA 0.573 4.893 4.320 -0.000 0.000 0.252 262 K C -1.423 175.212 176.600 0.058 0.000 0.931 262 K CA -0.839 55.467 56.287 0.031 0.000 0.793 262 K CB 1.087 33.593 32.500 0.011 0.000 1.211 262 K HN 0.199 nan 8.250 nan 0.000 0.426 263 I N 1.871 122.481 120.570 0.066 0.000 2.545 263 I HA 0.286 4.455 4.170 -0.000 0.000 0.292 263 I C -0.702 175.491 176.117 0.128 0.000 1.040 263 I CA -0.252 61.103 61.300 0.093 0.000 1.068 263 I CB 2.454 40.505 38.000 0.085 0.000 1.251 263 I HN 0.522 nan 8.210 nan 0.000 0.424 264 T N 5.586 120.242 114.554 0.170 0.000 2.815 264 T HA 0.613 4.963 4.350 -0.000 0.000 0.289 264 T C -0.589 174.307 174.700 0.327 0.000 1.000 264 T CA -0.540 61.716 62.100 0.261 0.000 0.958 264 T CB 1.005 70.030 68.868 0.262 0.000 0.944 264 T HN 0.414 nan 8.240 nan 0.000 0.442 265 V N 2.390 122.437 119.914 0.221 0.000 2.581 265 V HA 0.858 4.978 4.120 -0.000 0.000 0.303 265 V C -2.766 173.331 176.094 0.005 0.000 1.041 265 V CA -3.040 59.312 62.300 0.086 0.000 0.907 265 V CB 1.769 33.592 31.823 -0.000 0.000 0.994 265 V HN 0.542 nan 8.190 nan 0.000 0.442 266 P HA 0.318 nan 4.420 nan 0.000 0.285 266 P C -0.608 176.605 177.300 -0.146 0.000 1.259 266 P CA -0.277 62.588 63.100 -0.392 0.000 0.794 266 P CB 1.790 32.855 31.700 -1.057 0.000 0.940 267 V N 4.736 124.649 119.914 -0.002 0.000 2.353 267 V HA 0.289 4.409 4.120 -0.000 0.000 0.264 267 V C 0.659 176.771 176.094 0.030 0.000 1.049 267 V CA 0.242 62.541 62.300 -0.003 0.000 0.896 267 V CB -0.112 31.723 31.823 0.021 0.000 1.025 267 V HN 0.590 nan 8.190 nan 0.000 0.475 268 K N 3.331 123.688 120.400 -0.071 0.000 2.482 268 K HA 0.682 5.002 4.320 -0.000 0.000 0.257 268 K C -0.479 176.041 176.600 -0.133 0.000 0.969 268 K CA -0.834 55.375 56.287 -0.130 0.000 0.842 268 K CB 2.544 34.808 32.500 -0.394 0.000 1.359 268 K HN 0.460 nan 8.250 nan 0.000 0.441 269 V N 0.363 120.202 119.914 -0.126 0.000 2.901 269 V HA 0.316 4.436 4.120 -0.000 0.000 0.307 269 V C 0.905 176.926 176.094 -0.122 0.000 1.084 269 V CA 0.760 63.000 62.300 -0.099 0.000 1.184 269 V CB 0.236 32.010 31.823 -0.082 0.000 0.941 269 V HN 1.048 nan 8.190 nan 0.000 0.493 270 G N 2.607 111.353 108.800 -0.090 0.000 2.153 270 G HA2 -0.208 3.751 3.960 -0.000 0.000 0.252 270 G HA3 -0.208 3.751 3.960 -0.000 0.000 0.252 270 G C 0.198 175.042 174.900 -0.094 0.000 0.994 270 G CA 0.308 45.355 45.100 -0.088 0.000 0.698 270 G HN 0.900 nan 8.290 nan 0.000 0.521 271 R N 0.222 120.665 120.500 -0.095 0.000 2.310 271 R HA 0.293 4.633 4.340 -0.000 0.000 0.324 271 R C -0.185 176.073 176.300 -0.070 0.000 0.955 271 R CA -0.783 55.260 56.100 -0.095 0.000 0.830 271 R CB 0.785 31.015 30.300 -0.117 0.000 1.154 271 R HN 0.423 nan 8.270 nan 0.000 0.458 272 N N 4.039 122.703 118.700 -0.060 0.000 2.602 272 N HA 0.077 4.816 4.740 -0.000 0.000 0.238 272 N C 1.154 176.635 175.510 -0.048 0.000 1.084 272 N CA -0.200 52.821 53.050 -0.047 0.000 0.952 272 N CB 0.479 38.944 38.487 -0.038 0.000 1.244 272 N HN 0.486 nan 8.380 nan 0.000 0.512 273 L N 2.623 123.815 121.223 -0.051 0.000 2.081 273 L HA -0.252 4.088 4.340 -0.000 0.000 0.212 273 L C 2.515 179.353 176.870 -0.052 0.000 1.080 273 L CA 1.438 56.245 54.840 -0.054 0.000 0.754 273 L CB -0.592 41.434 42.059 -0.056 0.000 0.893 273 L HN 0.623 nan 8.230 nan 0.000 0.433 274 A N 0.552 123.344 122.820 -0.047 0.000 1.865 274 A HA -0.206 4.113 4.320 -0.000 0.000 0.217 274 A C 2.163 179.724 177.584 -0.038 0.000 1.191 274 A CA 1.677 53.686 52.037 -0.048 0.000 0.623 274 A CB -0.560 18.418 19.000 -0.037 0.000 0.826 274 A HN 0.285 nan 8.150 nan 0.000 0.444 275 I N -0.013 120.543 120.570 -0.023 0.000 2.208 275 I HA -0.256 3.913 4.170 -0.000 0.000 0.245 275 I C 2.437 178.549 176.117 -0.009 0.000 1.097 275 I CA 1.462 62.758 61.300 -0.006 0.000 1.363 275 I CB -1.311 36.684 38.000 -0.009 0.000 1.051 275 I HN 0.322 nan 8.210 nan 0.000 0.413 276 I N 0.459 121.013 120.570 -0.025 0.000 2.202 276 I HA -0.260 3.910 4.170 -0.000 0.000 0.242 276 I C 2.593 178.696 176.117 -0.023 0.000 1.091 276 I CA 1.275 62.560 61.300 -0.024 0.000 1.368 276 I CB -0.213 37.763 38.000 -0.039 0.000 1.058 276 I HN 0.066 nan 8.210 nan 0.000 0.410 277 I N 0.657 121.200 120.570 -0.044 0.000 2.208 277 I HA -0.320 3.849 4.170 -0.000 0.000 0.245 277 I C 2.651 178.724 176.117 -0.073 0.000 1.097 277 I CA 1.563 62.826 61.300 -0.063 0.000 1.363 277 I CB -0.379 37.566 38.000 -0.093 0.000 1.051 277 I HN 0.315 nan 8.210 nan 0.000 0.413 278 E N 0.891 121.042 120.200 -0.083 0.000 2.058 278 E HA -0.210 4.139 4.350 -0.000 0.000 0.194 278 E C 2.204 178.855 176.600 0.084 0.000 0.997 278 E CA 1.662 58.011 56.400 -0.085 0.000 0.801 278 E CB 0.115 29.790 29.700 -0.041 0.000 0.746 278 E HN 0.288 nan 8.360 nan 0.000 0.450 279 V N 0.994 120.953 119.914 0.075 0.000 2.809 279 V HA -0.148 3.972 4.120 -0.000 0.000 0.256 279 V C 2.281 178.423 176.094 0.080 0.000 1.080 279 V CA 1.309 63.661 62.300 0.087 0.000 1.102 279 V CB -0.375 31.476 31.823 0.047 0.000 0.705 279 V HN 0.414 nan 8.190 nan 0.000 0.475 280 A N 0.313 123.169 122.820 0.060 0.000 1.898 280 A HA -0.034 4.286 4.320 -0.000 0.000 0.216 280 A C 2.440 180.095 177.584 0.119 0.000 1.181 280 A CA 1.815 53.896 52.037 0.073 0.000 0.620 280 A CB -0.627 18.392 19.000 0.033 0.000 0.819 280 A HN 0.525 nan 8.150 nan 0.000 0.442 281 A N -0.722 122.152 122.820 0.090 0.000 1.873 281 A HA -0.109 4.211 4.320 -0.000 0.000 0.215 281 A C 2.284 180.012 177.584 0.240 0.000 1.186 281 A CA 1.802 53.919 52.037 0.132 0.000 0.616 281 A CB -0.569 18.474 19.000 0.072 0.000 0.823 281 A HN 0.540 nan 8.150 nan 0.000 0.442 282 M N -0.259 119.475 119.600 0.223 0.000 2.073 282 M HA -0.232 4.248 4.480 -0.000 0.000 0.258 282 M C 2.205 178.545 176.300 0.066 0.000 1.070 282 M CA 2.283 57.626 55.300 0.071 0.000 1.103 282 M CB -0.412 32.195 32.600 0.012 0.000 1.321 282 M HN 0.690 nan 8.290 nan 0.000 0.405 283 N N -0.585 118.171 118.700 0.093 0.000 2.120 283 N HA -0.202 4.538 4.740 -0.000 0.000 0.188 283 N C 1.828 177.405 175.510 0.113 0.000 1.024 283 N CA 1.273 54.371 53.050 0.080 0.000 0.852 283 N CB -0.138 38.396 38.487 0.078 0.000 1.003 283 N HN 0.322 nan 8.380 nan 0.000 0.424 284 F N 2.345 122.313 119.950 0.031 0.000 2.069 284 F HA -0.155 4.372 4.527 -0.000 0.000 0.298 284 F C 2.738 178.561 175.800 0.038 0.000 1.113 284 F CA 1.435 59.455 58.000 0.034 0.000 1.214 284 F CB -0.330 38.690 39.000 0.033 0.000 0.978 284 F HN -0.069 nan 8.300 nan 0.000 0.474 285 R N 0.316 120.973 120.500 0.262 0.000 2.096 285 R HA -0.141 4.199 4.340 -0.000 0.000 0.235 285 R C 2.279 178.603 176.300 0.040 0.000 1.127 285 R CA 1.209 57.398 56.100 0.148 0.000 0.968 285 R CB -0.601 29.793 30.300 0.156 0.000 0.861 285 R HN 0.415 nan 8.270 nan 0.000 0.440 286 A N 1.206 124.049 122.820 0.038 0.000 1.898 286 A HA -0.143 4.177 4.320 -0.000 0.000 0.216 286 A C 1.976 179.627 177.584 0.111 0.000 1.181 286 A CA 1.373 53.452 52.037 0.069 0.000 0.620 286 A CB -0.267 18.745 19.000 0.020 0.000 0.819 286 A HN 0.303 nan 8.150 nan 0.000 0.442 287 K N 0.333 120.732 120.400 -0.001 0.000 2.097 287 K HA -0.125 4.195 4.320 -0.000 0.000 0.206 287 K C 2.321 178.857 176.600 -0.106 0.000 1.049 287 K CA 1.605 57.860 56.287 -0.054 0.000 0.933 287 K CB -0.201 32.220 32.500 -0.131 0.000 0.717 287 K HN 0.660 nan 8.250 nan 0.000 0.442 288 S N 0.454 116.053 115.700 -0.168 0.000 2.481 288 S HA -0.059 4.410 4.470 -0.000 0.000 0.231 288 S C 1.748 176.315 174.600 -0.056 0.000 0.996 288 S CA 0.734 58.843 58.200 -0.150 0.000 0.942 288 S CB -0.141 62.947 63.200 -0.187 0.000 0.768 288 S HN 0.195 nan 8.310 nan 0.000 0.520 289 M N 0.877 120.488 119.600 0.017 0.000 2.561 289 M HA 0.281 4.761 4.480 -0.000 0.000 0.238 289 M C 1.389 177.633 176.300 -0.093 0.000 1.131 289 M CA 0.591 55.929 55.300 0.064 0.000 1.046 289 M CB 0.272 33.013 32.600 0.235 0.000 1.532 289 M HN 0.600 nan 8.290 nan 0.000 0.497 290 G N 0.215 108.922 108.800 -0.154 0.000 2.134 290 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.209 290 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.209 290 G C -0.555 174.059 174.900 -0.477 0.000 0.993 290 G CA -0.638 44.261 45.100 -0.334 0.000 0.669 290 G HN 0.501 nan 8.290 nan 0.000 0.519 291 Y N 1.032 121.310 120.300 -0.036 0.000 2.842 291 Y HA 0.509 5.059 4.550 -0.000 0.000 0.334 291 Y C -0.122 175.763 175.900 -0.024 0.000 1.019 291 Y CA -1.426 56.659 58.100 -0.025 0.000 1.258 291 Y CB 1.275 39.721 38.460 -0.024 0.000 1.106 291 Y HN 0.093 nan 8.280 nan 0.000 0.545 292 D N 2.285 122.731 120.400 0.077 0.000 2.485 292 D HA 0.336 4.976 4.640 -0.000 0.000 0.221 292 D C 0.988 177.334 176.300 0.077 0.000 1.112 292 D CA 0.061 54.094 54.000 0.054 0.000 0.911 292 D CB 1.368 42.177 40.800 0.015 0.000 1.019 292 D HN 0.620 nan 8.370 nan 0.000 0.516 293 A N 3.032 125.902 122.820 0.083 0.000 1.917 293 A HA -0.203 4.117 4.320 -0.000 0.000 0.219 293 A C 2.062 179.716 177.584 0.117 0.000 1.182 293 A CA 1.881 53.973 52.037 0.090 0.000 0.633 293 A CB -0.483 18.549 19.000 0.054 0.000 0.819 293 A HN 0.567 nan 8.150 nan 0.000 0.448 294 T N -0.039 114.571 114.554 0.093 0.000 2.652 294 T HA -0.163 4.187 4.350 -0.000 0.000 0.267 294 T C 1.946 176.738 174.700 0.154 0.000 1.039 294 T CA 1.798 63.971 62.100 0.122 0.000 1.153 294 T CB -0.242 68.674 68.868 0.080 0.000 0.863 294 T HN 0.566 nan 8.240 nan 0.000 0.428 295 K N 0.445 120.903 120.400 0.096 0.000 2.097 295 K HA -0.079 4.241 4.320 -0.000 0.000 0.206 295 K C 2.590 179.236 176.600 0.078 0.000 1.049 295 K CA 1.471 57.801 56.287 0.071 0.000 0.933 295 K CB -0.304 32.217 32.500 0.036 0.000 0.717 295 K HN 0.283 nan 8.250 nan 0.000 0.442 296 T N 0.944 115.558 114.554 0.099 0.000 2.737 296 T HA -0.142 4.207 4.350 -0.000 0.000 0.265 296 T C 1.468 176.241 174.700 0.121 0.000 1.038 296 T CA 1.157 63.316 62.100 0.098 0.000 1.144 296 T CB -0.345 68.587 68.868 0.106 0.000 0.866 296 T HN 0.227 nan 8.240 nan 0.000 0.434 297 F N 1.987 121.956 119.950 0.032 0.000 2.102 297 F HA -0.116 4.411 4.527 -0.000 0.000 0.298 297 F C 2.362 178.182 175.800 0.033 0.000 1.105 297 F CA 1.482 59.501 58.000 0.032 0.000 1.239 297 F CB -0.181 38.835 39.000 0.026 0.000 0.991 297 F HN 0.154 nan 8.300 nan 0.000 0.474 298 E N 0.255 120.450 120.200 -0.009 0.000 2.118 298 E HA -0.287 4.063 4.350 -0.000 0.000 0.195 298 E C 2.183 178.686 176.600 -0.161 0.000 0.992 298 E CA 1.419 57.750 56.400 -0.116 0.000 0.804 298 E CB -0.268 29.447 29.700 0.026 0.000 0.741 298 E HN 0.427 nan 8.360 nan 0.000 0.458 299 K N 0.832 121.186 120.400 -0.077 0.000 2.057 299 K HA -0.156 4.164 4.320 -0.000 0.000 0.207 299 K C 1.761 178.366 176.600 0.008 0.000 1.049 299 K CA 1.271 57.531 56.287 -0.045 0.000 0.931 299 K CB 0.054 32.575 32.500 0.036 0.000 0.714 299 K HN 0.039 nan 8.250 nan 0.000 0.440 300 N N 1.132 119.819 118.700 -0.022 0.000 2.270 300 N HA -0.142 4.598 4.740 -0.000 0.000 0.181 300 N C 1.783 177.210 175.510 -0.139 0.000 1.016 300 N CA 0.714 53.762 53.050 -0.003 0.000 0.870 300 N CB -0.145 38.302 38.487 -0.068 0.000 0.979 300 N HN 0.178 nan 8.380 nan 0.000 0.431 301 L N 1.936 122.933 121.223 -0.377 0.000 2.093 301 L HA -0.003 4.337 4.340 -0.000 0.000 0.208 301 L C 1.559 178.319 176.870 -0.183 0.000 1.085 301 L CA 1.587 56.200 54.840 -0.379 0.000 0.755 301 L CB -0.748 40.957 42.059 -0.590 0.000 0.904 301 L HN 0.012 nan 8.230 nan 0.000 0.435 302 N N -0.889 117.703 118.700 -0.181 0.000 2.142 302 N HA -0.182 4.557 4.740 -0.000 0.000 0.186 302 N C 1.854 177.288 175.510 -0.126 0.000 1.023 302 N CA 1.404 54.358 53.050 -0.160 0.000 0.852 302 N CB -0.508 37.847 38.487 -0.220 0.000 0.998 302 N HN 0.509 nan 8.380 nan 0.000 0.424 303 H N 0.631 119.660 119.070 -0.068 0.000 2.319 303 H HA -0.092 4.464 4.556 -0.000 0.000 0.299 303 H C 2.080 177.398 175.328 -0.017 0.000 1.092 303 H CA 0.888 56.914 56.048 -0.037 0.000 1.302 303 H CB -0.431 29.300 29.762 -0.052 0.000 1.373 303 H HN 0.117 nan 8.280 nan 0.000 0.497 304 L N 0.758 122.022 121.223 0.068 0.000 2.046 304 L HA -0.142 4.197 4.340 -0.000 0.000 0.208 304 L C 1.991 178.903 176.870 0.070 0.000 1.077 304 L CA 1.241 56.097 54.840 0.026 0.000 0.747 304 L CB -0.557 41.481 42.059 -0.034 0.000 0.896 304 L HN 0.021 nan 8.230 nan 0.000 0.432 305 I N -0.241 120.347 120.570 0.029 0.000 2.286 305 I HA -0.196 3.974 4.170 -0.000 0.000 0.245 305 I C 2.550 178.694 176.117 0.045 0.000 1.104 305 I CA 1.151 62.469 61.300 0.030 0.000 1.397 305 I CB -1.088 36.908 38.000 -0.006 0.000 1.072 305 I HN 0.392 nan 8.210 nan 0.000 0.417 306 E N -0.350 119.873 120.200 0.038 0.000 2.160 306 E HA -0.314 4.035 4.350 -0.000 0.000 0.195 306 E C 2.223 178.862 176.600 0.066 0.000 0.991 306 E CA 1.455 57.876 56.400 0.035 0.000 0.810 306 E CB -0.057 29.659 29.700 0.025 0.000 0.742 306 E HN 0.669 nan 8.360 nan 0.000 0.466 307 H N -0.108 118.971 119.070 0.015 0.000 2.317 307 H HA 0.066 4.622 4.556 -0.000 0.000 0.304 307 H C 1.858 177.191 175.328 0.008 0.000 1.067 307 H CA 1.916 57.973 56.048 0.015 0.000 1.352 307 H CB -0.101 29.674 29.762 0.021 0.000 1.398 307 H HN 0.109 nan 8.280 nan 0.000 0.510 308 N N 0.035 118.864 118.700 0.214 0.000 2.258 308 N HA -0.197 4.543 4.740 -0.000 0.000 0.187 308 N C 1.543 177.056 175.510 0.006 0.000 1.012 308 N CA 0.865 53.994 53.050 0.133 0.000 0.870 308 N CB -0.055 38.502 38.487 0.116 0.000 0.977 308 N HN 0.541 nan 8.380 nan 0.000 0.434 309 E N 0.960 121.152 120.200 -0.014 0.000 2.463 309 E HA -0.124 4.226 4.350 -0.000 0.000 0.201 309 E C -0.432 176.130 176.600 -0.063 0.000 1.045 309 E CA 0.293 56.675 56.400 -0.029 0.000 0.872 309 E CB 0.165 29.852 29.700 -0.021 0.000 0.797 309 E HN 0.237 nan 8.360 nan 0.000 0.538 310 E N 0.000 120.123 120.200 -0.128 0.000 2.725 310 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 310 E CA 0.000 56.303 56.400 -0.162 0.000 0.976 310 E CB 0.000 29.646 29.700 -0.091 0.000 0.812 310 E HN 0.000 nan 8.360 nan 0.000 0.440