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 1koe_1_A DATA FIRST_RESID 138 DATA SEQUENCE QPVLHLVALN TPLSGGMRGI RGADFQcFQQ ARAVGLSGTF RAFLSSRLQD DATA SEQUENCE LYSIVRRADR GSVPIVNLKD EVLSPSWDSL FSGSQGQLQP GARIFSFDGR DATA SEQUENCE DVLRHPAWPQ KSVWHGSDPS GRRLMESYcE TWRTETTGAT GQASSLLSGR DATA SEQUENCE LLEQKAAScH NSYIVLcIEN SF 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 138 Q HA 0.000 nan 4.340 nan 0.000 0.214 138 Q C 0.000 175.743 176.000 -0.429 0.000 1.003 138 Q CA 0.000 55.691 55.803 -0.187 0.000 1.022 138 Q CB 0.000 28.665 28.738 -0.122 0.000 1.108 139 P HA 0.458 nan 4.420 nan 0.000 0.271 139 P C -0.696 176.155 177.300 -0.748 0.000 1.218 139 P CA -0.282 61.922 63.100 -1.493 0.000 0.780 139 P CB 1.046 32.025 31.700 -1.201 0.000 0.901 140 V N -0.539 119.009 119.914 -0.611 0.000 3.147 140 V HA 0.625 4.745 4.120 -0.000 0.000 0.306 140 V C -1.141 174.886 176.094 -0.111 0.000 1.209 140 V CA -1.066 61.075 62.300 -0.265 0.000 1.023 140 V CB 2.067 33.736 31.823 -0.258 0.000 1.059 140 V HN 0.348 nan 8.190 nan 0.000 0.435 141 L N 1.882 123.022 121.223 -0.138 0.000 2.356 141 L HA 0.630 4.969 4.340 -0.000 0.000 0.277 141 L C -0.881 175.914 176.870 -0.125 0.000 0.996 141 L CA -0.550 54.246 54.840 -0.073 0.000 0.822 141 L CB 1.846 43.875 42.059 -0.051 0.000 1.256 141 L HN 0.801 nan 8.230 nan 0.000 0.413 142 H N 2.942 122.047 119.070 0.060 0.000 2.548 142 H HA 0.414 4.970 4.556 -0.001 0.000 0.331 142 H C -0.643 174.786 175.328 0.169 0.000 1.093 142 H CA -0.275 55.858 56.048 0.141 0.000 1.367 142 H CB 1.509 31.434 29.762 0.272 0.000 1.455 142 H HN 0.261 nan 8.280 nan 0.000 0.519 143 L N 4.669 126.010 121.223 0.198 0.000 2.319 143 L HA 0.493 4.833 4.340 -0.000 0.000 0.281 143 L C -1.363 175.513 176.870 0.011 0.000 1.005 143 L CA -0.448 54.452 54.840 0.100 0.000 0.828 143 L CB 0.843 42.898 42.059 -0.008 0.000 1.227 143 L HN 0.456 nan 8.230 nan 0.000 0.415 144 V N 4.114 123.985 119.914 -0.072 0.000 2.760 144 V HA 0.822 4.941 4.120 -0.000 0.000 0.309 144 V C 0.077 175.923 176.094 -0.413 0.000 1.077 144 V CA -0.638 61.438 62.300 -0.374 0.000 0.910 144 V CB 1.651 32.950 31.823 -0.874 0.000 1.008 144 V HN 0.897 nan 8.190 nan 0.000 0.424 145 A N 4.095 126.689 122.820 -0.376 0.000 2.316 145 A HA 0.770 5.089 4.320 -0.000 0.000 0.284 145 A C -0.177 177.385 177.584 -0.037 0.000 1.115 145 A CA -0.448 51.470 52.037 -0.199 0.000 0.812 145 A CB 0.342 19.178 19.000 -0.273 0.000 1.064 145 A HN 0.841 nan 8.150 nan 0.000 0.489 146 L N 1.440 122.781 121.223 0.197 0.000 2.483 146 L HA 0.012 4.352 4.340 -0.000 0.000 0.275 146 L C 0.977 178.097 176.870 0.416 0.000 1.220 146 L CA -0.488 54.565 54.840 0.355 0.000 0.833 146 L CB 0.244 42.475 42.059 0.286 0.000 1.102 146 L HN 0.762 nan 8.230 nan 0.000 0.490 147 N N 0.156 119.069 118.700 0.355 0.000 2.550 147 N HA -0.047 4.693 4.740 -0.000 0.000 0.186 147 N C 0.300 175.879 175.510 0.115 0.000 1.110 147 N CA 0.579 53.813 53.050 0.308 0.000 0.912 147 N CB -0.106 38.474 38.487 0.154 0.000 0.968 147 N HN 0.765 nan 8.380 nan 0.000 0.448 148 T N -2.513 112.112 114.554 0.119 0.000 2.900 148 T HA 0.452 4.801 4.350 -0.000 0.000 0.303 148 T C -3.139 171.621 174.700 0.100 0.000 1.142 148 T CA -1.796 60.233 62.100 -0.119 0.000 1.007 148 T CB 3.157 71.967 68.868 -0.097 0.000 1.156 148 T HN -0.239 nan 8.240 nan 0.000 0.490 149 P HA 0.519 nan 4.420 nan 0.000 0.274 149 P C -0.930 176.482 177.300 0.186 0.000 1.246 149 P CA -0.638 62.605 63.100 0.238 0.000 0.795 149 P CB 0.880 32.695 31.700 0.192 0.000 1.006 150 L N 0.241 121.631 121.223 0.279 0.000 2.409 150 L HA 0.343 4.682 4.340 -0.000 0.000 0.262 150 L C 0.953 178.051 176.870 0.381 0.000 0.992 150 L CA -0.803 54.188 54.840 0.251 0.000 0.817 150 L CB 2.230 44.424 42.059 0.225 0.000 1.350 150 L HN 0.463 nan 8.230 nan 0.000 0.411 151 S N 0.208 116.051 115.700 0.237 0.000 2.652 151 S HA 0.275 4.745 4.470 -0.000 0.000 0.267 151 S C 1.144 175.832 174.600 0.147 0.000 1.201 151 S CA 0.068 58.421 58.200 0.255 0.000 0.996 151 S CB 1.181 64.408 63.200 0.046 0.000 1.054 151 S HN 0.800 nan 8.310 nan 0.000 0.561 152 G N -0.537 108.253 108.800 -0.015 0.000 2.509 152 G HA2 0.235 4.195 3.960 -0.000 0.000 0.218 152 G HA3 0.235 4.195 3.960 -0.000 0.000 0.218 152 G C 0.689 175.588 174.900 -0.002 0.000 1.124 152 G CA 0.207 45.182 45.100 -0.207 0.000 0.776 152 G HN 1.077 nan 8.290 nan 0.000 0.547 153 G N 0.457 109.266 108.800 0.016 0.000 2.770 153 G HA2 0.435 4.395 3.960 -0.000 0.000 0.307 153 G HA3 0.435 4.395 3.960 -0.000 0.000 0.307 153 G C 0.566 175.499 174.900 0.055 0.000 0.863 153 G CA -0.575 44.545 45.100 0.033 0.000 1.595 153 G HN 0.279 nan 8.290 nan 0.000 0.496 154 M N 0.998 120.646 119.600 0.081 0.000 2.404 154 M HA 0.242 4.722 4.480 -0.000 0.000 0.271 154 M C 1.058 177.407 176.300 0.082 0.000 1.128 154 M CA -0.279 55.069 55.300 0.080 0.000 0.982 154 M CB 0.324 32.965 32.600 0.068 0.000 1.445 154 M HN 0.498 nan 8.290 nan 0.000 0.495 155 R N 0.827 121.368 120.500 0.069 0.000 3.654 155 R HA -0.117 4.222 4.340 -0.000 0.000 0.302 155 R C 0.408 176.744 176.300 0.059 0.000 1.166 155 R CA 0.227 56.360 56.100 0.055 0.000 0.810 155 R CB -2.650 27.686 30.300 0.059 0.000 1.323 155 R HN 0.747 nan 8.270 nan 0.000 0.478 156 G N 0.160 109.007 108.800 0.079 0.000 2.782 156 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.228 156 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.228 156 G C 0.465 175.440 174.900 0.125 0.000 1.372 156 G CA -0.089 45.065 45.100 0.089 0.000 0.862 156 G HN 0.175 nan 8.290 nan 0.000 0.547 157 I N 0.636 121.282 120.570 0.128 0.000 2.394 157 I HA -0.010 4.159 4.170 -0.000 0.000 0.251 157 I C 2.742 178.913 176.117 0.090 0.000 1.136 157 I CA 1.970 63.341 61.300 0.118 0.000 1.425 157 I CB -0.287 37.789 38.000 0.127 0.000 1.079 157 I HN 0.577 nan 8.210 nan 0.000 0.425 158 R N -0.102 120.438 120.500 0.067 0.000 2.096 158 R HA -0.088 4.252 4.340 -0.000 0.000 0.235 158 R C 2.310 178.672 176.300 0.102 0.000 1.127 158 R CA 1.254 57.387 56.100 0.055 0.000 0.968 158 R CB -0.896 29.406 30.300 0.003 0.000 0.861 158 R HN 0.522 nan 8.270 nan 0.000 0.440 159 G N 0.720 109.583 108.800 0.105 0.000 2.404 159 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.215 159 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.215 159 G C 1.554 176.556 174.900 0.170 0.000 1.174 159 G CA 0.724 45.914 45.100 0.150 0.000 0.780 159 G HN 0.396 nan 8.290 nan 0.000 0.537 160 A N 1.042 123.932 122.820 0.117 0.000 1.877 160 A HA -0.058 4.262 4.320 -0.000 0.000 0.216 160 A C 2.110 179.778 177.584 0.140 0.000 1.186 160 A CA 2.145 54.239 52.037 0.095 0.000 0.620 160 A CB -0.511 18.497 19.000 0.013 0.000 0.822 160 A HN 0.266 nan 8.150 nan 0.000 0.443 161 D N -1.226 119.268 120.400 0.156 0.000 2.144 161 D HA -0.125 4.515 4.640 -0.000 0.000 0.199 161 D C 1.554 178.011 176.300 0.261 0.000 0.984 161 D CA 1.080 55.195 54.000 0.192 0.000 0.834 161 D CB -0.374 40.521 40.800 0.159 0.000 0.955 161 D HN 0.417 nan 8.370 nan 0.000 0.465 162 F N 1.640 121.636 119.950 0.076 0.000 2.186 162 F HA -0.135 4.392 4.527 -0.001 0.000 0.299 162 F C 2.167 178.047 175.800 0.132 0.000 1.090 162 F CA 1.089 59.136 58.000 0.079 0.000 1.307 162 F CB -0.175 38.836 39.000 0.018 0.000 1.019 162 F HN -0.159 nan 8.300 nan 0.000 0.489 163 Q N -0.218 119.586 119.800 0.007 0.000 2.050 163 Q HA -0.202 4.138 4.340 -0.000 0.000 0.202 163 Q C 2.624 178.562 176.000 -0.104 0.000 0.980 163 Q CA 1.872 57.610 55.803 -0.108 0.000 0.840 163 Q CB -1.378 27.367 28.738 0.012 0.000 0.898 163 Q HN 0.468 nan 8.270 nan 0.000 0.424 164 c N 0.320 118.945 118.600 0.041 0.000 2.413 164 c HA -0.164 4.406 4.570 -0.000 0.000 0.276 164 c C 2.530 176.563 174.090 -0.095 0.000 1.248 164 c CA 0.612 56.975 56.329 0.056 0.000 1.742 164 c CB -1.409 41.257 42.510 0.260 0.000 2.017 164 c HN 0.506 nan 8.230 nan 0.000 0.481 165 F N 1.494 121.383 119.950 -0.103 0.000 2.075 165 F HA -0.202 4.325 4.527 -0.000 0.000 0.297 165 F C 2.611 178.245 175.800 -0.276 0.000 1.113 165 F CA 1.853 59.792 58.000 -0.102 0.000 1.218 165 F CB -0.505 38.518 39.000 0.037 0.000 0.984 165 F HN 0.167 nan 8.300 nan 0.000 0.472 166 Q N 0.482 120.127 119.800 -0.259 0.000 2.050 166 Q HA -0.236 4.104 4.340 -0.000 0.000 0.202 166 Q C 2.238 177.938 176.000 -0.500 0.000 0.980 166 Q CA 2.085 57.645 55.803 -0.405 0.000 0.840 166 Q CB -0.709 27.732 28.738 -0.496 0.000 0.898 166 Q HN 0.634 nan 8.270 nan 0.000 0.424 167 Q N -0.351 119.090 119.800 -0.599 0.000 2.167 167 Q HA -0.021 4.319 4.340 -0.000 0.000 0.202 167 Q C 1.976 177.264 176.000 -1.186 0.000 0.970 167 Q CA 1.080 56.410 55.803 -0.789 0.000 0.855 167 Q CB -0.074 28.226 28.738 -0.730 0.000 0.911 167 Q HN 0.335 nan 8.270 nan 0.000 0.438 168 A N 1.355 123.350 122.820 -1.375 0.000 1.898 168 A HA -0.174 4.145 4.320 -0.000 0.000 0.216 168 A C 2.044 179.285 177.584 -0.572 0.000 1.181 168 A CA 1.225 52.610 52.037 -1.086 0.000 0.620 168 A CB -0.424 18.039 19.000 -0.895 0.000 0.819 168 A HN 0.193 nan 8.150 nan 0.000 0.442 169 R N -0.300 119.855 120.500 -0.575 0.000 2.096 169 R HA -0.106 4.234 4.340 -0.000 0.000 0.235 169 R C 2.221 178.337 176.300 -0.306 0.000 1.127 169 R CA 1.352 57.187 56.100 -0.442 0.000 0.968 169 R CB -0.373 29.578 30.300 -0.582 0.000 0.861 169 R HN 0.438 nan 8.270 nan 0.000 0.440 170 A N 0.431 123.059 122.820 -0.319 0.000 2.019 170 A HA -0.102 4.218 4.320 -0.000 0.000 0.219 170 A C 1.851 179.338 177.584 -0.162 0.000 1.164 170 A CA 1.583 53.491 52.037 -0.214 0.000 0.644 170 A CB -0.218 18.656 19.000 -0.210 0.000 0.805 170 A HN 0.336 nan 8.150 nan 0.000 0.449 171 V N -4.357 115.450 119.914 -0.179 0.000 3.376 171 V HA 0.576 4.696 4.120 -0.000 0.000 0.313 171 V C 1.130 177.166 176.094 -0.096 0.000 1.393 171 V CA 0.432 62.669 62.300 -0.105 0.000 1.125 171 V CB -0.829 30.964 31.823 -0.049 0.000 1.037 171 V HN 1.409 nan 8.190 nan 0.000 0.440 172 G N 0.905 109.634 108.800 -0.119 0.000 2.153 172 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.252 172 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.252 172 G C -0.075 174.781 174.900 -0.074 0.000 0.994 172 G CA 0.488 45.533 45.100 -0.091 0.000 0.698 172 G HN 0.602 nan 8.290 nan 0.000 0.521 173 L N 0.608 121.780 121.223 -0.086 0.000 2.349 173 L HA 0.375 4.715 4.340 -0.000 0.000 0.275 173 L C 1.563 178.450 176.870 0.028 0.000 1.115 173 L CA -0.071 54.763 54.840 -0.011 0.000 0.820 173 L CB 1.435 43.497 42.059 0.006 0.000 1.135 173 L HN 0.122 nan 8.230 nan 0.000 0.445 174 S N 1.113 116.847 115.700 0.058 0.000 2.486 174 S HA 0.062 4.532 4.470 -0.000 0.000 0.220 174 S C 0.979 175.617 174.600 0.064 0.000 1.011 174 S CA 0.227 58.447 58.200 0.033 0.000 0.921 174 S CB 0.340 63.536 63.200 -0.007 0.000 0.785 174 S HN 0.856 nan 8.310 nan 0.000 0.517 175 G N 1.395 110.270 108.800 0.124 0.000 2.684 175 G HA2 0.332 4.292 3.960 -0.000 0.000 0.255 175 G HA3 0.332 4.292 3.960 -0.000 0.000 0.255 175 G C -0.543 174.381 174.900 0.039 0.000 1.219 175 G CA -0.265 44.831 45.100 -0.008 0.000 0.901 175 G HN 0.220 nan 8.290 nan 0.000 0.548 176 T N 1.074 115.570 114.554 -0.095 0.000 2.738 176 T HA 0.388 4.738 4.350 -0.000 0.000 0.298 176 T C -0.792 173.852 174.700 -0.092 0.000 0.962 176 T CA 0.136 62.246 62.100 0.017 0.000 0.972 176 T CB 0.097 68.972 68.868 0.012 0.000 0.928 176 T HN 0.220 nan 8.240 nan 0.000 0.474 177 F N 2.962 122.982 119.950 0.116 0.000 2.420 177 F HA 0.531 5.058 4.527 -0.001 0.000 0.342 177 F C 1.103 177.002 175.800 0.165 0.000 1.113 177 F CA -0.920 57.172 58.000 0.154 0.000 1.059 177 F CB 1.197 40.325 39.000 0.212 0.000 1.128 177 F HN 0.198 nan 8.300 nan 0.000 0.475 178 R N 1.473 122.149 120.500 0.295 0.000 2.803 178 R HA 0.762 5.102 4.340 -0.000 0.000 0.276 178 R C -0.700 175.768 176.300 0.281 0.000 0.978 178 R CA -1.365 54.880 56.100 0.241 0.000 0.939 178 R CB 1.956 32.343 30.300 0.146 0.000 1.179 178 R HN 0.720 nan 8.270 nan 0.000 0.472 179 A N 1.964 124.926 122.820 0.237 0.000 2.477 179 A HA 0.048 4.368 4.320 -0.000 0.000 0.246 179 A C -0.300 177.456 177.584 0.287 0.000 1.078 179 A CA 0.025 52.204 52.037 0.237 0.000 0.770 179 A CB -0.158 18.920 19.000 0.129 0.000 1.011 179 A HN 0.674 nan 8.150 nan 0.000 0.494 180 F N 3.974 124.033 119.950 0.182 0.000 2.679 180 F HA 0.509 5.036 4.527 -0.000 0.000 0.351 180 F C -0.517 175.406 175.800 0.205 0.000 1.279 180 F CA -0.021 58.127 58.000 0.247 0.000 1.227 180 F CB -0.632 38.520 39.000 0.253 0.000 1.623 180 F HN 0.365 nan 8.300 nan 0.000 0.666 181 L N 1.964 123.238 121.223 0.084 0.000 2.506 181 L HA 0.347 4.686 4.340 -0.000 0.000 0.257 181 L C -0.185 176.804 176.870 0.199 0.000 0.964 181 L CA -0.856 54.035 54.840 0.086 0.000 0.836 181 L CB 2.176 44.140 42.059 -0.158 0.000 1.384 181 L HN -0.017 nan 8.230 nan 0.000 0.410 182 S N 0.393 116.307 115.700 0.358 0.000 2.632 182 S HA 0.782 5.252 4.470 -0.000 0.000 0.271 182 S C -0.238 174.663 174.600 0.503 0.000 1.260 182 S CA -0.495 57.924 58.200 0.366 0.000 1.010 182 S CB 1.575 64.994 63.200 0.366 0.000 0.965 182 S HN 0.732 nan 8.310 nan 0.000 0.534 183 S N 1.243 117.148 115.700 0.343 0.000 2.776 183 S HA 0.499 4.969 4.470 -0.000 0.000 0.292 183 S C 0.681 175.381 174.600 0.168 0.000 1.187 183 S CA -1.015 57.267 58.200 0.137 0.000 0.834 183 S CB 1.111 64.385 63.200 0.123 0.000 1.199 183 S HN 0.663 nan 8.310 nan 0.000 0.514 184 R N -0.278 120.203 120.500 -0.031 0.000 2.113 184 R HA -0.012 4.327 4.340 -0.000 0.000 0.244 184 R C 1.046 177.426 176.300 0.134 0.000 1.142 184 R CA 2.019 58.198 56.100 0.132 0.000 0.953 184 R CB -0.653 29.660 30.300 0.022 0.000 0.860 184 R HN 0.732 nan 8.270 nan 0.000 0.438 185 L N -0.389 120.886 121.223 0.087 0.000 2.769 185 L HA 0.257 4.597 4.340 -0.000 0.000 0.240 185 L C -0.147 176.772 176.870 0.083 0.000 1.163 185 L CA -0.292 54.592 54.840 0.075 0.000 0.962 185 L CB 0.716 42.804 42.059 0.048 0.000 1.258 185 L HN 0.176 nan 8.230 nan 0.000 0.513 186 Q N 0.381 120.248 119.800 0.111 0.000 2.268 186 Q HA 0.283 4.623 4.340 -0.000 0.000 0.266 186 Q C -1.539 174.543 176.000 0.137 0.000 1.006 186 Q CA -0.451 55.417 55.803 0.109 0.000 0.824 186 Q CB 1.940 30.738 28.738 0.100 0.000 1.306 186 Q HN -0.023 nan 8.270 nan 0.000 0.424 187 D N 3.771 124.241 120.400 0.115 0.000 2.256 187 D HA 0.065 4.704 4.640 -0.000 0.000 0.250 187 D C 0.934 177.297 176.300 0.105 0.000 1.093 187 D CA -0.244 53.826 54.000 0.117 0.000 0.882 187 D CB 1.711 42.571 40.800 0.100 0.000 1.185 187 D HN 0.655 nan 8.370 nan 0.000 0.437 188 L N 4.062 125.341 121.223 0.094 0.000 2.043 188 L HA -0.249 4.091 4.340 -0.000 0.000 0.212 188 L C 1.992 178.901 176.870 0.065 0.000 1.075 188 L CA 1.739 56.616 54.840 0.062 0.000 0.752 188 L CB -0.907 41.133 42.059 -0.032 0.000 0.891 188 L HN 0.538 nan 8.230 nan 0.000 0.432 189 Y N 0.026 120.165 120.300 -0.267 0.000 2.193 189 Y HA -0.258 4.292 4.550 -0.000 0.000 0.285 189 Y C 2.429 178.386 175.900 0.094 0.000 1.166 189 Y CA 2.001 59.849 58.100 -0.420 0.000 1.181 189 Y CB -0.423 37.687 38.460 -0.584 0.000 0.976 189 Y HN 0.294 nan 8.280 nan 0.000 0.520 190 S N 0.107 115.799 115.700 -0.014 0.000 2.607 190 S HA 0.014 4.484 4.470 -0.000 0.000 0.224 190 S C 1.865 176.410 174.600 -0.091 0.000 0.969 190 S CA 0.664 58.826 58.200 -0.063 0.000 0.927 190 S CB -0.348 62.877 63.200 0.040 0.000 0.772 190 S HN 0.471 nan 8.310 nan 0.000 0.533 191 I N 1.034 121.572 120.570 -0.052 0.000 2.361 191 I HA -0.068 4.102 4.170 -0.000 0.000 0.251 191 I C 0.487 176.449 176.117 -0.259 0.000 1.133 191 I CA 0.708 61.956 61.300 -0.087 0.000 1.413 191 I CB -0.082 37.926 38.000 0.014 0.000 1.073 191 I HN 0.079 nan 8.210 nan 0.000 0.424 192 V N 3.127 122.726 119.914 -0.525 0.000 2.498 192 V HA 0.154 4.274 4.120 -0.000 0.000 0.279 192 V C 0.530 176.380 176.094 -0.407 0.000 1.048 192 V CA -0.780 61.122 62.300 -0.665 0.000 0.967 192 V CB 0.947 31.949 31.823 -1.368 0.000 0.988 192 V HN 0.207 nan 8.190 nan 0.000 0.473 193 R N 3.394 123.735 120.500 -0.266 0.000 2.566 193 R HA -0.035 4.305 4.340 -0.000 0.000 0.273 193 R C 1.614 177.830 176.300 -0.141 0.000 0.981 193 R CA 0.294 56.300 56.100 -0.157 0.000 1.091 193 R CB -0.173 30.064 30.300 -0.106 0.000 0.924 193 R HN 0.681 nan 8.270 nan 0.000 0.411 194 R N 2.650 123.099 120.500 -0.085 0.000 2.119 194 R HA -0.220 4.120 4.340 -0.000 0.000 0.246 194 R C 1.609 177.899 176.300 -0.016 0.000 1.146 194 R CA 2.165 58.242 56.100 -0.039 0.000 0.962 194 R CB -0.197 30.102 30.300 -0.001 0.000 0.863 194 R HN 0.702 nan 8.270 nan 0.000 0.442 195 A N 0.312 123.121 122.820 -0.017 0.000 2.121 195 A HA -0.107 4.213 4.320 -0.000 0.000 0.218 195 A C 0.977 178.561 177.584 -0.001 0.000 1.154 195 A CA 1.537 53.574 52.037 0.000 0.000 0.679 195 A CB -0.017 18.986 19.000 0.004 0.000 0.795 195 A HN 0.395 nan 8.150 nan 0.000 0.458 196 D N -1.259 119.122 120.400 -0.031 0.000 2.363 196 D HA 0.111 4.751 4.640 -0.000 0.000 0.214 196 D C 1.658 177.943 176.300 -0.025 0.000 1.093 196 D CA 0.074 54.054 54.000 -0.034 0.000 0.837 196 D CB 0.050 40.812 40.800 -0.065 0.000 0.948 196 D HN 0.442 nan 8.370 nan 0.000 0.507 197 R N 0.037 120.543 120.500 0.009 0.000 2.161 197 R HA 0.094 4.433 4.340 -0.000 0.000 0.213 197 R C 1.998 178.431 176.300 0.221 0.000 1.055 197 R CA 0.913 57.095 56.100 0.136 0.000 0.996 197 R CB 0.142 30.534 30.300 0.152 0.000 0.901 197 R HN 0.034 nan 8.270 nan 0.000 0.456 198 G N -0.163 108.721 108.800 0.141 0.000 2.719 198 G HA2 -0.100 3.859 3.960 -0.000 0.000 0.211 198 G HA3 -0.100 3.859 3.960 -0.000 0.000 0.211 198 G C 0.849 175.805 174.900 0.092 0.000 1.140 198 G CA 0.401 45.580 45.100 0.132 0.000 0.790 198 G HN 0.350 nan 8.290 nan 0.000 0.529 199 S N -0.692 115.045 115.700 0.061 0.000 3.073 199 S HA 0.396 4.866 4.470 -0.000 0.000 0.252 199 S C -0.506 174.093 174.600 -0.003 0.000 0.953 199 S CA -0.338 57.879 58.200 0.029 0.000 1.105 199 S CB 0.660 63.868 63.200 0.015 0.000 1.070 199 S HN -0.040 nan 8.310 nan 0.000 0.574 200 V N 4.645 124.562 119.914 0.005 0.000 2.347 200 V HA 0.500 4.620 4.120 -0.000 0.000 0.280 200 V C -2.279 173.803 176.094 -0.021 0.000 1.021 200 V CA -2.032 60.240 62.300 -0.048 0.000 0.847 200 V CB 1.314 33.099 31.823 -0.063 0.000 0.990 200 V HN 0.310 nan 8.190 nan 0.000 0.444 201 P HA 0.139 nan 4.420 nan 0.000 0.267 201 P C -0.747 176.533 177.300 -0.033 0.000 1.200 201 P CA -0.036 63.044 63.100 -0.034 0.000 0.772 201 P CB 0.924 32.587 31.700 -0.061 0.000 0.855 202 I N 3.239 123.814 120.570 0.008 0.000 2.331 202 I HA 0.247 4.417 4.170 -0.000 0.000 0.292 202 I C 0.800 176.898 176.117 -0.031 0.000 0.998 202 I CA -0.626 60.685 61.300 0.019 0.000 1.267 202 I CB 1.061 39.122 38.000 0.102 0.000 1.386 202 I HN 0.188 nan 8.210 nan 0.000 0.476 203 V N 4.006 123.873 119.914 -0.077 0.000 3.074 203 V HA 0.689 4.809 4.120 -0.000 0.000 0.314 203 V C -0.279 175.813 176.094 -0.004 0.000 1.117 203 V CA -0.963 61.296 62.300 -0.069 0.000 1.014 203 V CB 1.960 33.699 31.823 -0.140 0.000 1.057 203 V HN 0.807 nan 8.190 nan 0.000 0.438 204 N N 1.492 120.226 118.700 0.057 0.000 2.366 204 N HA 0.230 4.970 4.740 -0.000 0.000 0.277 204 N C 0.756 176.396 175.510 0.217 0.000 1.275 204 N CA -0.138 52.990 53.050 0.130 0.000 0.964 204 N CB 0.136 38.729 38.487 0.177 0.000 1.167 204 N HN 0.781 nan 8.380 nan 0.000 0.568 205 L N -0.753 120.579 121.223 0.182 0.000 2.081 205 L HA -0.066 4.274 4.340 -0.000 0.000 0.212 205 L C 1.302 178.188 176.870 0.027 0.000 1.080 205 L CA 1.868 56.758 54.840 0.083 0.000 0.754 205 L CB -0.504 41.524 42.059 -0.052 0.000 0.893 205 L HN 0.606 nan 8.230 nan 0.000 0.433 206 K N -0.466 119.904 120.400 -0.051 0.000 2.469 206 K HA 0.042 4.362 4.320 -0.000 0.000 0.201 206 K C -0.164 176.447 176.600 0.018 0.000 1.028 206 K CA 0.449 56.677 56.287 -0.100 0.000 1.170 206 K CB 0.064 32.404 32.500 -0.267 0.000 0.874 206 K HN 0.216 nan 8.250 nan 0.000 0.507 207 D N 1.199 121.657 120.400 0.096 0.000 3.076 207 D HA -0.161 4.479 4.640 -0.000 0.000 0.218 207 D C -0.774 175.540 176.300 0.024 0.000 1.156 207 D CA 1.082 55.120 54.000 0.064 0.000 0.921 207 D CB -1.176 39.668 40.800 0.072 0.000 1.113 207 D HN 0.449 nan 8.370 nan 0.000 0.418 208 E N 0.167 120.393 120.200 0.043 0.000 2.259 208 E HA 0.326 4.675 4.350 -0.000 0.000 0.281 208 E C 0.328 176.934 176.600 0.011 0.000 1.037 208 E CA -0.529 55.891 56.400 0.034 0.000 0.854 208 E CB 1.386 31.129 29.700 0.071 0.000 1.051 208 E HN -0.073 nan 8.360 nan 0.000 0.409 209 V N 5.424 125.334 119.914 -0.008 0.000 2.529 209 V HA -0.063 4.057 4.120 -0.000 0.000 0.292 209 V C 1.151 177.232 176.094 -0.022 0.000 1.028 209 V CA 0.509 62.795 62.300 -0.022 0.000 1.074 209 V CB 0.282 32.089 31.823 -0.026 0.000 0.958 209 V HN 0.711 nan 8.190 nan 0.000 0.481 210 L N 3.107 124.314 121.223 -0.027 0.000 2.388 210 L HA 0.306 4.646 4.340 -0.000 0.000 0.209 210 L C 0.948 177.795 176.870 -0.039 0.000 1.061 210 L CA 0.649 55.466 54.840 -0.038 0.000 0.834 210 L CB 0.420 42.450 42.059 -0.047 0.000 1.029 210 L HN 0.694 nan 8.230 nan 0.000 0.473 211 S N -1.230 114.456 115.700 -0.023 0.000 2.537 211 S HA 0.380 4.849 4.470 -0.000 0.000 0.270 211 S C -2.276 172.325 174.600 0.002 0.000 1.142 211 S CA -0.996 57.194 58.200 -0.017 0.000 0.870 211 S CB 1.790 64.978 63.200 -0.020 0.000 1.112 211 S HN -0.196 nan 8.310 nan 0.000 0.466 212 P HA 0.057 nan 4.420 nan 0.000 0.223 212 P C 0.303 177.625 177.300 0.036 0.000 1.151 212 P CA 0.734 63.840 63.100 0.010 0.000 0.787 212 P CB -0.071 31.633 31.700 0.006 0.000 0.788 213 S N -3.525 112.219 115.700 0.074 0.000 2.615 213 S HA 0.131 4.601 4.470 -0.000 0.000 0.268 213 S C 0.159 174.906 174.600 0.246 0.000 1.146 213 S CA -0.964 57.322 58.200 0.145 0.000 0.818 213 S CB -0.039 63.245 63.200 0.140 0.000 1.111 213 S HN 0.124 nan 8.310 nan 0.000 0.465 214 W N 1.155 122.520 121.300 0.109 0.000 2.379 214 W HA -0.078 4.581 4.660 -0.001 0.000 0.307 214 W C 0.724 177.459 176.519 0.361 0.000 1.200 214 W CA 2.128 59.602 57.345 0.216 0.000 1.297 214 W CB -0.519 29.044 29.460 0.172 0.000 1.140 214 W HN 0.822 nan 8.180 nan 0.000 0.507 215 D N 0.349 121.022 120.400 0.455 0.000 2.149 215 D HA -0.172 4.467 4.640 -0.000 0.000 0.198 215 D C 2.317 178.737 176.300 0.200 0.000 0.990 215 D CA 1.880 56.118 54.000 0.397 0.000 0.839 215 D CB -0.601 40.391 40.800 0.320 0.000 0.948 215 D HN 0.027 nan 8.370 nan 0.000 0.460 216 S N 0.132 115.895 115.700 0.104 0.000 2.400 216 S HA -0.105 4.365 4.470 -0.000 0.000 0.232 216 S C 2.099 176.631 174.600 -0.113 0.000 1.025 216 S CA 0.505 58.708 58.200 0.005 0.000 0.993 216 S CB -0.162 63.039 63.200 0.002 0.000 0.808 216 S HN 0.314 nan 8.310 nan 0.000 0.478 217 L N -0.582 120.485 121.223 -0.261 0.000 2.217 217 L HA 0.028 4.368 4.340 -0.000 0.000 0.211 217 L C 0.907 177.314 176.870 -0.771 0.000 1.107 217 L CA 0.962 55.443 54.840 -0.597 0.000 0.783 217 L CB -0.328 41.156 42.059 -0.957 0.000 0.919 217 L HN 0.291 nan 8.230 nan 0.000 0.442 218 F N -1.302 118.553 119.950 -0.158 0.000 2.684 218 F HA 0.093 4.619 4.527 -0.001 0.000 0.298 218 F C 2.144 177.867 175.800 -0.128 0.000 1.120 218 F CA -0.035 57.873 58.000 -0.154 0.000 1.332 218 F CB -0.367 38.538 39.000 -0.158 0.000 0.986 218 F HN -0.005 nan 8.300 nan 0.000 0.524 219 S N -0.921 114.773 115.700 -0.010 0.000 2.489 219 S HA 0.283 4.753 4.470 -0.000 0.000 0.228 219 S C 1.871 176.455 174.600 -0.027 0.000 0.995 219 S CA 0.792 58.984 58.200 -0.013 0.000 0.934 219 S CB 0.038 63.225 63.200 -0.022 0.000 0.771 219 S HN 0.551 nan 8.310 nan 0.000 0.522 220 G N 0.830 109.605 108.800 -0.042 0.000 2.260 220 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.179 220 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.179 220 G C 0.934 175.804 174.900 -0.050 0.000 1.002 220 G CA 0.441 45.518 45.100 -0.038 0.000 0.677 220 G HN 1.056 nan 8.290 nan 0.000 0.486 221 S N 0.206 115.865 115.700 -0.069 0.000 2.515 221 S HA 0.174 4.643 4.470 -0.000 0.000 0.231 221 S C 1.232 175.780 174.600 -0.087 0.000 0.987 221 S CA 1.454 59.611 58.200 -0.072 0.000 0.936 221 S CB -0.233 62.919 63.200 -0.081 0.000 0.766 221 S HN 1.119 nan 8.310 nan 0.000 0.528 222 Q N -0.340 119.395 119.800 -0.108 0.000 2.504 222 Q HA -0.129 4.211 4.340 -0.000 0.000 0.274 222 Q C 0.560 176.459 176.000 -0.168 0.000 1.103 222 Q CA 0.232 55.963 55.803 -0.120 0.000 0.962 222 Q CB -2.438 26.258 28.738 -0.070 0.000 1.322 222 Q HN 1.236 nan 8.270 nan 0.000 0.500 223 G N 0.919 109.577 108.800 -0.237 0.000 2.314 223 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.292 223 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.292 223 G C -0.142 174.652 174.900 -0.176 0.000 1.059 223 G CA 0.688 45.627 45.100 -0.270 0.000 0.982 223 G HN 0.377 nan 8.290 nan 0.000 0.505 224 Q N -0.505 119.210 119.800 -0.141 0.000 2.289 224 Q HA 0.562 4.902 4.340 -0.000 0.000 0.273 224 Q C 0.623 176.561 176.000 -0.102 0.000 1.029 224 Q CA 0.128 55.867 55.803 -0.105 0.000 0.896 224 Q CB 0.337 29.025 28.738 -0.084 0.000 1.182 224 Q HN 0.525 nan 8.270 nan 0.000 0.385 225 L N 2.759 123.924 121.223 -0.096 0.000 2.352 225 L HA 0.440 4.780 4.340 -0.000 0.000 0.269 225 L C 0.428 177.254 176.870 -0.073 0.000 1.034 225 L CA -1.052 53.734 54.840 -0.090 0.000 0.806 225 L CB 1.412 43.410 42.059 -0.102 0.000 1.244 225 L HN 0.622 nan 8.230 nan 0.000 0.447 226 Q N 1.151 120.913 119.800 -0.063 0.000 2.373 226 Q HA 0.218 4.557 4.340 -0.000 0.000 0.255 226 Q C -2.213 173.754 176.000 -0.054 0.000 0.980 226 Q CA -1.601 54.171 55.803 -0.052 0.000 0.882 226 Q CB 1.091 29.804 28.738 -0.042 0.000 1.249 226 Q HN 0.278 nan 8.270 nan 0.000 0.438 227 P HA -0.041 nan 4.420 nan 0.000 0.265 227 P C 0.148 177.419 177.300 -0.048 0.000 1.187 227 P CA 1.130 64.201 63.100 -0.048 0.000 0.766 227 P CB 0.381 32.057 31.700 -0.039 0.000 0.820 228 G N 1.274 110.040 108.800 -0.056 0.000 2.212 228 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.266 228 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.266 228 G C 0.515 175.375 174.900 -0.067 0.000 0.978 228 G CA 0.068 45.135 45.100 -0.055 0.000 0.632 228 G HN 0.877 nan 8.290 nan 0.000 0.537 229 A N 0.313 123.088 122.820 -0.075 0.000 2.565 229 A HA 0.547 4.867 4.320 -0.000 0.000 0.237 229 A C 0.821 178.325 177.584 -0.133 0.000 1.053 229 A CA 0.795 52.781 52.037 -0.086 0.000 0.755 229 A CB 0.145 19.091 19.000 -0.091 0.000 0.980 229 A HN 0.599 nan 8.150 nan 0.000 0.506 230 R N 1.203 121.612 120.500 -0.152 0.000 2.637 230 R HA 0.662 5.002 4.340 -0.000 0.000 0.291 230 R C -1.165 174.915 176.300 -0.366 0.000 0.963 230 R CA -0.540 55.373 56.100 -0.312 0.000 0.901 230 R CB 1.834 31.902 30.300 -0.386 0.000 1.160 230 R HN 0.694 nan 8.270 nan 0.000 0.457 231 I N 3.118 123.380 120.570 -0.513 0.000 2.418 231 I HA 0.341 4.510 4.170 -0.000 0.000 0.287 231 I C -0.900 174.852 176.117 -0.609 0.000 1.008 231 I CA -0.594 60.452 61.300 -0.424 0.000 1.104 231 I CB 1.246 39.039 38.000 -0.344 0.000 1.264 231 I HN 0.350 nan 8.210 nan 0.000 0.438 232 F N 3.415 123.230 119.950 -0.225 0.000 2.425 232 F HA 0.418 4.944 4.527 -0.000 0.000 0.331 232 F C 1.013 176.636 175.800 -0.295 0.000 1.085 232 F CA -0.464 57.398 58.000 -0.230 0.000 1.028 232 F CB 1.765 40.675 39.000 -0.149 0.000 1.177 232 F HN 0.434 nan 8.300 nan 0.000 0.487 233 S N 1.100 116.758 115.700 -0.071 0.000 2.655 233 S HA 0.273 4.742 4.470 -0.000 0.000 0.265 233 S C 0.840 175.389 174.600 -0.085 0.000 1.240 233 S CA -0.494 57.657 58.200 -0.081 0.000 0.986 233 S CB 0.374 63.681 63.200 0.178 0.000 0.985 233 S HN 0.468 nan 8.310 nan 0.000 0.562 234 F N 1.739 121.692 119.950 0.005 0.000 2.161 234 F HA -0.057 4.470 4.527 -0.001 0.000 0.300 234 F C 2.091 177.863 175.800 -0.047 0.000 1.089 234 F CA 1.808 59.766 58.000 -0.069 0.000 1.282 234 F CB -0.581 38.341 39.000 -0.129 0.000 1.010 234 F HN 0.709 nan 8.300 nan 0.000 0.485 235 D N -0.998 119.503 120.400 0.169 0.000 2.324 235 D HA 0.147 4.787 4.640 -0.000 0.000 0.235 235 D C 1.643 177.982 176.300 0.065 0.000 1.095 235 D CA 0.740 54.794 54.000 0.090 0.000 0.871 235 D CB -0.477 40.365 40.800 0.071 0.000 0.906 235 D HN 0.322 nan 8.370 nan 0.000 0.522 236 G N 0.152 108.993 108.800 0.068 0.000 2.132 236 G HA2 -0.311 3.648 3.960 -0.000 0.000 0.234 236 G HA3 -0.311 3.648 3.960 -0.000 0.000 0.234 236 G C 0.078 175.103 174.900 0.209 0.000 0.989 236 G CA -0.255 44.879 45.100 0.057 0.000 0.676 236 G HN 0.464 nan 8.290 nan 0.000 0.522 237 R N 0.402 121.037 120.500 0.226 0.000 2.368 237 R HA 0.408 4.747 4.340 -0.000 0.000 0.302 237 R C -0.599 175.779 176.300 0.129 0.000 1.002 237 R CA -0.762 55.471 56.100 0.222 0.000 0.929 237 R CB 0.976 31.352 30.300 0.126 0.000 1.073 237 R HN 0.177 nan 8.270 nan 0.000 0.464 238 D N 2.946 123.376 120.400 0.051 0.000 2.338 238 D HA -0.036 4.604 4.640 -0.000 0.000 0.255 238 D C 0.892 177.016 176.300 -0.294 0.000 1.237 238 D CA 0.107 53.892 54.000 -0.359 0.000 0.883 238 D CB 1.608 42.223 40.800 -0.309 0.000 1.087 238 D HN 0.240 nan 8.370 nan 0.000 0.485 239 V N 5.082 124.638 119.914 -0.597 0.000 2.594 239 V HA -0.200 3.920 4.120 -0.000 0.000 0.253 239 V C 2.043 177.927 176.094 -0.350 0.000 1.069 239 V CA 1.328 63.128 62.300 -0.833 0.000 1.082 239 V CB -0.256 30.839 31.823 -1.213 0.000 0.680 239 V HN 0.556 nan 8.190 nan 0.000 0.469 240 L N -0.258 120.801 121.223 -0.274 0.000 2.209 240 L HA 0.102 4.441 4.340 -0.000 0.000 0.207 240 L C 2.478 179.317 176.870 -0.053 0.000 1.094 240 L CA 1.617 56.366 54.840 -0.152 0.000 0.790 240 L CB -0.388 41.566 42.059 -0.176 0.000 0.932 240 L HN 0.195 nan 8.230 nan 0.000 0.447 241 R N -2.270 118.209 120.500 -0.035 0.000 2.280 241 R HA 0.081 4.421 4.340 -0.000 0.000 0.195 241 R C 0.170 176.525 176.300 0.092 0.000 0.935 241 R CA -0.070 56.041 56.100 0.018 0.000 1.033 241 R CB 0.009 30.311 30.300 0.003 0.000 0.964 241 R HN 0.243 nan 8.270 nan 0.000 0.489 242 H N 2.224 121.358 119.070 0.108 0.000 2.489 242 H HA 0.140 4.696 4.556 -0.001 0.000 0.322 242 H C -1.682 173.786 175.328 0.232 0.000 1.091 242 H CA -2.155 54.017 56.048 0.207 0.000 1.291 242 H CB 2.007 31.989 29.762 0.368 0.000 1.436 242 H HN -0.132 nan 8.280 nan 0.000 0.480 243 P HA -0.069 nan 4.420 nan 0.000 0.230 243 P C 0.938 178.320 177.300 0.135 0.000 1.158 243 P CA 0.670 63.797 63.100 0.045 0.000 0.769 243 P CB 0.104 31.756 31.700 -0.081 0.000 0.807 244 A N -1.050 121.950 122.820 0.302 0.000 2.125 244 A HA -0.094 4.226 4.320 -0.000 0.000 0.219 244 A C 1.031 178.439 177.584 -0.293 0.000 1.156 244 A CA 0.503 52.483 52.037 -0.094 0.000 0.671 244 A CB -0.875 17.866 19.000 -0.432 0.000 0.794 244 A HN 0.257 nan 8.150 nan 0.000 0.459 245 W N 0.329 121.694 121.300 0.109 0.000 2.406 245 W HA 0.282 4.942 4.660 -0.001 0.000 0.308 245 W C -2.121 174.426 176.519 0.045 0.000 0.965 245 W CA -1.862 55.520 57.345 0.061 0.000 1.589 245 W CB 0.620 30.100 29.460 0.034 0.000 1.417 245 W HN 0.245 nan 8.180 nan 0.000 0.415 246 P HA -0.157 nan 4.420 nan 0.000 0.220 246 P C 0.095 177.470 177.300 0.125 0.000 1.148 246 P CA 1.621 64.796 63.100 0.124 0.000 0.803 246 P CB 0.708 32.458 31.700 0.082 0.000 0.782 247 Q N 0.154 120.051 119.800 0.161 0.000 2.333 247 Q HA 0.229 4.569 4.340 -0.000 0.000 0.268 247 Q C 0.060 176.079 176.000 0.032 0.000 1.007 247 Q CA -0.770 55.105 55.803 0.120 0.000 0.810 247 Q CB 1.809 30.695 28.738 0.246 0.000 1.264 247 Q HN -0.069 nan 8.270 nan 0.000 0.452 248 K N 1.469 121.833 120.400 -0.060 0.000 3.100 248 K HA 0.233 4.553 4.320 -0.000 0.000 0.256 248 K C -0.267 176.171 176.600 -0.270 0.000 1.146 248 K CA -0.031 56.176 56.287 -0.133 0.000 1.233 248 K CB -0.007 32.430 32.500 -0.104 0.000 1.226 248 K HN 0.316 nan 8.250 nan 0.000 0.442 249 S N 0.012 115.420 115.700 -0.487 0.000 2.621 249 S HA 0.568 5.038 4.470 -0.000 0.000 0.302 249 S C -0.309 173.901 174.600 -0.650 0.000 1.093 249 S CA -0.734 57.011 58.200 -0.758 0.000 1.017 249 S CB 2.216 64.517 63.200 -1.498 0.000 1.077 249 S HN -0.014 nan 8.310 nan 0.000 0.517 250 V N 1.643 121.307 119.914 -0.418 0.000 2.540 250 V HA 0.383 4.503 4.120 -0.000 0.000 0.302 250 V C -1.011 175.094 176.094 0.019 0.000 1.035 250 V CA -0.846 61.370 62.300 -0.139 0.000 0.873 250 V CB 1.351 33.177 31.823 0.006 0.000 0.992 250 V HN 0.919 nan 8.190 nan 0.000 0.428 251 W N 3.685 125.087 121.300 0.170 0.000 2.218 251 W HA 0.422 5.082 4.660 -0.000 0.000 0.326 251 W C 1.058 177.672 176.519 0.158 0.000 1.276 251 W CA 0.183 57.610 57.345 0.136 0.000 1.210 251 W CB 0.660 30.087 29.460 -0.056 0.000 1.143 251 W HN 0.964 nan 8.180 nan 0.000 0.563 252 H N -1.219 118.189 119.070 0.563 0.000 3.710 252 H HA 0.205 4.761 4.556 -0.001 0.000 0.245 252 H C 1.487 177.117 175.328 0.502 0.000 1.011 252 H CA -0.153 56.129 56.048 0.389 0.000 1.098 252 H CB -0.159 29.782 29.762 0.299 0.000 1.406 252 H HN 0.569 nan 8.280 nan 0.000 0.657 253 G N 0.877 110.042 108.800 0.610 0.000 2.258 253 G HA2 -0.249 3.710 3.960 -0.000 0.000 0.274 253 G HA3 -0.249 3.710 3.960 -0.000 0.000 0.274 253 G C -0.203 174.992 174.900 0.492 0.000 1.021 253 G CA 0.803 46.284 45.100 0.636 0.000 0.798 253 G HN 0.732 nan 8.290 nan 0.000 0.507 254 S N -0.384 115.689 115.700 0.622 0.000 2.599 254 S HA 0.641 5.110 4.470 -0.000 0.000 0.287 254 S C -0.236 174.539 174.600 0.291 0.000 1.105 254 S CA -0.375 58.051 58.200 0.376 0.000 0.899 254 S CB 2.171 65.535 63.200 0.272 0.000 1.100 254 S HN 0.586 nan 8.310 nan 0.000 0.482 255 D N 0.221 120.715 120.400 0.156 0.000 2.433 255 D HA 0.327 4.966 4.640 -0.000 0.000 0.255 255 D C -2.181 174.163 176.300 0.074 0.000 1.226 255 D CA -1.764 52.300 54.000 0.107 0.000 1.015 255 D CB -0.511 40.325 40.800 0.060 0.000 1.091 255 D HN 0.110 nan 8.370 nan 0.000 0.527 256 P HA -0.062 nan 4.420 nan 0.000 0.222 256 P C 0.834 178.178 177.300 0.072 0.000 1.147 256 P CA 1.476 64.585 63.100 0.016 0.000 0.790 256 P CB -0.017 31.681 31.700 -0.004 0.000 0.780 257 S N -2.401 113.342 115.700 0.072 0.000 2.605 257 S HA 0.345 4.815 4.470 -0.000 0.000 0.217 257 S C 1.513 176.145 174.600 0.054 0.000 0.958 257 S CA 0.275 58.509 58.200 0.057 0.000 0.919 257 S CB -0.952 62.211 63.200 -0.062 0.000 0.780 257 S HN 0.249 nan 8.310 nan 0.000 0.507 258 G N 1.343 110.247 108.800 0.175 0.000 2.136 258 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.242 258 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.242 258 G C -0.007 174.900 174.900 0.011 0.000 0.989 258 G CA -0.240 44.886 45.100 0.042 0.000 0.682 258 G HN 0.590 nan 8.290 nan 0.000 0.522 259 R N 0.275 120.795 120.500 0.033 0.000 2.457 259 R HA 0.513 4.853 4.340 -0.000 0.000 0.284 259 R C 1.175 177.523 176.300 0.081 0.000 1.024 259 R CA -0.673 55.452 56.100 0.043 0.000 1.025 259 R CB 0.820 31.126 30.300 0.011 0.000 1.063 259 R HN 0.533 nan 8.270 nan 0.000 0.493 260 R N 2.549 123.104 120.500 0.093 0.000 2.623 260 R HA 0.073 4.413 4.340 -0.000 0.000 0.271 260 R C -0.788 175.499 176.300 -0.022 0.000 1.043 260 R CA 0.106 56.272 56.100 0.110 0.000 1.083 260 R CB 0.294 30.699 30.300 0.175 0.000 0.974 260 R HN 0.480 nan 8.270 nan 0.000 0.436 261 L N 5.031 126.185 121.223 -0.116 0.000 2.335 261 L HA 0.245 4.584 4.340 -0.000 0.000 0.268 261 L C 1.334 177.780 176.870 -0.706 0.000 1.037 261 L CA -0.459 54.236 54.840 -0.242 0.000 0.895 261 L CB 1.288 43.294 42.059 -0.089 0.000 1.266 261 L HN 0.803 nan 8.230 nan 0.000 0.439 262 M N 0.292 119.473 119.600 -0.699 0.000 2.358 262 M HA -0.114 4.366 4.480 -0.000 0.000 0.264 262 M C 1.030 176.949 176.300 -0.636 0.000 1.064 262 M CA 1.420 56.148 55.300 -0.952 0.000 1.093 262 M CB -0.027 32.355 32.600 -0.362 0.000 1.401 262 M HN 0.521 nan 8.290 nan 0.000 0.440 263 E N -0.724 119.250 120.200 -0.378 0.000 2.474 263 E HA 0.112 4.462 4.350 -0.000 0.000 0.195 263 E C 0.371 176.868 176.600 -0.173 0.000 1.039 263 E CA 0.238 56.516 56.400 -0.204 0.000 0.881 263 E CB 0.504 30.134 29.700 -0.116 0.000 0.970 263 E HN 0.115 nan 8.360 nan 0.000 0.486 264 S N 0.603 116.151 115.700 -0.253 0.000 2.539 264 S HA 0.146 4.616 4.470 -0.000 0.000 0.185 264 S C -1.001 173.537 174.600 -0.103 0.000 1.181 264 S CA -0.525 57.604 58.200 -0.117 0.000 1.216 264 S CB -0.240 62.946 63.200 -0.023 0.000 1.476 264 S HN 0.252 nan 8.310 nan 0.000 0.395 265 Y N -1.526 118.544 120.300 -0.382 0.000 2.734 265 Y HA 0.385 4.934 4.550 -0.000 0.000 0.251 265 Y C 0.272 175.331 175.900 -1.401 0.000 1.049 265 Y CA -2.311 55.259 58.100 -0.884 0.000 1.103 265 Y CB -1.837 36.266 38.460 -0.595 0.000 1.201 265 Y HN 0.196 nan 8.280 nan 0.000 0.618 266 c N 2.388 120.606 118.600 -0.637 0.000 4.028 266 c HA -0.258 4.311 4.570 -0.000 0.000 0.300 266 c C 0.813 174.643 174.090 -0.433 0.000 1.399 266 c CA 1.237 57.249 56.329 -0.528 0.000 2.051 266 c CB -2.760 39.368 42.510 -0.637 0.000 1.318 266 c HN 0.808 nan 8.230 nan 0.000 0.696 267 E N -1.806 118.248 120.200 -0.243 0.000 2.230 267 E HA -0.251 4.098 4.350 -0.000 0.000 0.206 267 E C 0.655 176.993 176.600 -0.437 0.000 1.309 267 E CA 0.843 57.128 56.400 -0.191 0.000 0.697 267 E CB -1.333 28.296 29.700 -0.118 0.000 1.146 267 E HN 0.981 nan 8.360 nan 0.000 0.363 268 T N -0.889 113.078 114.554 -0.978 0.000 3.882 268 T HA -0.238 4.112 4.350 -0.000 0.000 0.366 268 T C -0.047 174.295 174.700 -0.598 0.000 0.760 268 T CA 1.767 63.173 62.100 -1.156 0.000 1.931 268 T CB -1.724 66.672 68.868 -0.787 0.000 1.807 268 T HN 0.652 nan 8.240 nan 0.000 0.790 269 W N -1.463 119.655 121.300 -0.305 0.000 5.361 269 W HA -0.261 4.399 4.660 0.001 0.000 0.385 269 W C 1.051 177.470 176.519 -0.166 0.000 1.458 269 W CA 0.500 57.703 57.345 -0.237 0.000 0.922 269 W CB -2.006 27.332 29.460 -0.203 0.000 2.606 269 W HN 0.485 nan 8.180 nan 0.000 1.450 270 R N -1.230 119.219 120.500 -0.085 0.000 2.404 270 R HA 0.173 4.513 4.340 -0.000 0.000 0.237 270 R C 0.828 177.106 176.300 -0.038 0.000 0.907 270 R CA 0.641 56.715 56.100 -0.043 0.000 1.063 270 R CB 1.223 31.484 30.300 -0.065 0.000 1.134 270 R HN 0.028 nan 8.270 nan 0.000 0.529 271 T N 0.398 114.914 114.554 -0.065 0.000 2.893 271 T HA 0.175 4.525 4.350 -0.000 0.000 0.291 271 T C -0.347 174.340 174.700 -0.021 0.000 1.028 271 T CA -0.678 61.401 62.100 -0.035 0.000 0.995 271 T CB 1.844 70.687 68.868 -0.042 0.000 1.051 271 T HN 0.317 nan 8.240 nan 0.000 0.470 272 E N 1.689 121.907 120.200 0.029 0.000 2.734 272 E HA 0.231 4.580 4.350 -0.000 0.000 0.211 272 E C 0.290 176.988 176.600 0.165 0.000 0.991 272 E CA -0.509 55.936 56.400 0.075 0.000 1.065 272 E CB 0.505 30.239 29.700 0.057 0.000 1.047 272 E HN 0.415 nan 8.360 nan 0.000 0.470 273 T N 1.020 115.632 114.554 0.097 0.000 2.932 273 T HA -0.028 4.322 4.350 -0.000 0.000 0.312 273 T C 1.559 176.313 174.700 0.088 0.000 1.071 273 T CA 0.868 63.016 62.100 0.081 0.000 1.128 273 T CB 1.268 70.156 68.868 0.032 0.000 0.984 273 T HN 0.398 nan 8.240 nan 0.000 0.549 274 T N 1.624 116.199 114.554 0.034 0.000 2.867 274 T HA 0.034 4.383 4.350 -0.000 0.000 0.268 274 T C 2.118 176.842 174.700 0.041 0.000 1.057 274 T CA 1.222 63.341 62.100 0.032 0.000 1.136 274 T CB -0.618 68.214 68.868 -0.060 0.000 0.874 274 T HN 0.671 nan 8.240 nan 0.000 0.466 275 G N 1.250 110.064 108.800 0.023 0.000 2.511 275 G HA2 0.416 4.376 3.960 -0.000 0.000 0.217 275 G HA3 0.416 4.376 3.960 -0.000 0.000 0.217 275 G C 0.654 175.570 174.900 0.026 0.000 1.133 275 G CA 0.200 45.313 45.100 0.021 0.000 0.792 275 G HN 0.879 nan 8.290 nan 0.000 0.539 276 A N 0.159 122.995 122.820 0.026 0.000 2.322 276 A HA 0.668 4.988 4.320 -0.000 0.000 0.269 276 A C 0.527 178.132 177.584 0.035 0.000 1.094 276 A CA 0.364 52.407 52.037 0.011 0.000 0.807 276 A CB 0.546 19.535 19.000 -0.018 0.000 1.047 276 A HN 0.533 nan 8.150 nan 0.000 0.487 277 T N -1.449 113.119 114.554 0.023 0.000 2.916 277 T HA 0.790 5.140 4.350 -0.000 0.000 0.292 277 T C -0.135 174.587 174.700 0.036 0.000 1.064 277 T CA -0.133 62.015 62.100 0.079 0.000 1.011 277 T CB 1.890 70.817 68.868 0.098 0.000 1.152 277 T HN 1.533 nan 8.240 nan 0.000 0.510 278 G N 0.351 109.268 108.800 0.194 0.000 2.638 278 G HA2 0.524 4.484 3.960 -0.000 0.000 0.302 278 G HA3 0.524 4.484 3.960 -0.000 0.000 0.302 278 G C -1.316 173.856 174.900 0.453 0.000 1.365 278 G CA -0.809 44.414 45.100 0.205 0.000 0.987 278 G HN 0.766 nan 8.290 nan 0.000 0.495 279 Q N 0.046 120.032 119.800 0.310 0.000 2.296 279 Q HA 0.630 4.970 4.340 -0.000 0.000 0.262 279 Q C 0.085 176.042 176.000 -0.071 0.000 0.981 279 Q CA 0.366 56.254 55.803 0.142 0.000 0.905 279 Q CB 1.168 29.976 28.738 0.117 0.000 1.186 279 Q HN 0.895 nan 8.270 nan 0.000 0.399 280 A N 2.572 125.356 122.820 -0.061 0.000 2.532 280 A HA 0.852 5.172 4.320 -0.000 0.000 0.290 280 A C -1.219 176.380 177.584 0.025 0.000 1.143 280 A CA -0.582 51.397 52.037 -0.097 0.000 0.728 280 A CB 2.169 21.144 19.000 -0.041 0.000 1.317 280 A HN 0.576 nan 8.150 nan 0.000 0.414 281 S N -0.467 115.264 115.700 0.052 0.000 2.541 281 S HA 0.603 5.073 4.470 -0.000 0.000 0.280 281 S C -0.585 173.952 174.600 -0.106 0.000 1.112 281 S CA -0.177 58.069 58.200 0.077 0.000 0.925 281 S CB 1.544 64.873 63.200 0.215 0.000 1.067 281 S HN 1.326 nan 8.310 nan 0.000 0.479 282 S N 3.804 119.441 115.700 -0.105 0.000 2.474 282 S HA 0.302 4.772 4.470 -0.000 0.000 0.276 282 S C 0.962 175.488 174.600 -0.124 0.000 1.227 282 S CA -0.661 57.449 58.200 -0.151 0.000 1.050 282 S CB 0.314 63.448 63.200 -0.111 0.000 0.939 282 S HN 0.695 nan 8.310 nan 0.000 0.490 283 L N 6.000 127.130 121.223 -0.154 0.000 2.376 283 L HA 0.164 4.503 4.340 -0.000 0.000 0.219 283 L C 1.803 178.600 176.870 -0.122 0.000 1.133 283 L CA 1.318 56.072 54.840 -0.144 0.000 0.816 283 L CB -0.553 41.398 42.059 -0.180 0.000 0.933 283 L HN 0.772 nan 8.230 nan 0.000 0.449 284 L N -1.226 119.931 121.223 -0.110 0.000 2.201 284 L HA -0.137 4.202 4.340 -0.000 0.000 0.212 284 L C 2.263 179.089 176.870 -0.073 0.000 1.105 284 L CA 1.243 56.031 54.840 -0.087 0.000 0.775 284 L CB -0.634 41.381 42.059 -0.073 0.000 0.913 284 L HN 0.423 nan 8.230 nan 0.000 0.440 285 S N -0.737 114.920 115.700 -0.071 0.000 2.593 285 S HA 0.145 4.615 4.470 -0.000 0.000 0.217 285 S C 1.546 176.107 174.600 -0.064 0.000 0.966 285 S CA 0.316 58.481 58.200 -0.058 0.000 0.914 285 S CB 0.236 63.407 63.200 -0.049 0.000 0.776 285 S HN 0.527 nan 8.310 nan 0.000 0.523 286 G N 1.034 109.787 108.800 -0.078 0.000 2.148 286 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.254 286 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.254 286 G C 0.030 174.877 174.900 -0.088 0.000 0.981 286 G CA 0.174 45.224 45.100 -0.084 0.000 0.670 286 G HN 0.642 nan 8.290 nan 0.000 0.528 287 R N -1.195 119.255 120.500 -0.083 0.000 2.803 287 R HA 0.723 5.063 4.340 -0.000 0.000 0.276 287 R C 1.082 177.336 176.300 -0.077 0.000 0.978 287 R CA -0.935 55.115 56.100 -0.084 0.000 0.939 287 R CB 1.184 31.444 30.300 -0.067 0.000 1.179 287 R HN 0.077 nan 8.270 nan 0.000 0.472 288 L N 1.652 122.822 121.223 -0.088 0.000 2.463 288 L HA 0.205 4.545 4.340 -0.000 0.000 0.219 288 L C 0.801 177.661 176.870 -0.017 0.000 1.088 288 L CA 0.667 55.486 54.840 -0.034 0.000 0.849 288 L CB 0.295 42.321 42.059 -0.055 0.000 1.012 288 L HN 0.458 nan 8.230 nan 0.000 0.468 289 L N -0.277 120.865 121.223 -0.134 0.000 3.218 289 L HA 0.241 4.581 4.340 -0.000 0.000 0.279 289 L C 0.508 177.328 176.870 -0.083 0.000 1.287 289 L CA -0.187 54.468 54.840 -0.308 0.000 1.024 289 L CB 0.469 42.327 42.059 -0.336 0.000 1.409 289 L HN 0.109 nan 8.230 nan 0.000 0.580 290 E N 1.207 121.439 120.200 0.053 0.000 2.436 290 E HA -0.032 4.318 4.350 -0.000 0.000 0.262 290 E C -0.129 176.595 176.600 0.206 0.000 1.063 290 E CA -0.033 56.420 56.400 0.089 0.000 0.944 290 E CB 0.669 30.407 29.700 0.063 0.000 0.950 290 E HN 0.154 nan 8.360 nan 0.000 0.444 291 Q N 3.337 123.222 119.800 0.143 0.000 2.901 291 Q HA 0.190 4.529 4.340 -0.000 0.000 0.265 291 Q C -0.970 175.108 176.000 0.130 0.000 1.263 291 Q CA 0.091 55.995 55.803 0.168 0.000 1.088 291 Q CB 0.506 29.313 28.738 0.115 0.000 1.339 291 Q HN 0.273 nan 8.270 nan 0.000 0.546 292 K N 0.700 121.183 120.400 0.138 0.000 2.235 292 K HA 0.570 4.890 4.320 -0.000 0.000 0.266 292 K C -0.554 176.126 176.600 0.133 0.000 0.980 292 K CA -0.499 55.853 56.287 0.108 0.000 0.849 292 K CB 1.788 34.336 32.500 0.080 0.000 1.098 292 K HN 0.271 nan 8.250 nan 0.000 0.445 293 A N 2.562 125.458 122.820 0.126 0.000 2.343 293 A HA 0.544 4.864 4.320 -0.000 0.000 0.305 293 A C -0.347 177.345 177.584 0.179 0.000 1.308 293 A CA -0.400 51.725 52.037 0.148 0.000 0.949 293 A CB 0.296 19.358 19.000 0.103 0.000 1.148 293 A HN 0.726 nan 8.150 nan 0.000 0.545 294 A N 2.421 125.407 122.820 0.277 0.000 2.340 294 A HA 0.706 5.026 4.320 -0.000 0.000 0.331 294 A C 0.554 178.337 177.584 0.333 0.000 1.140 294 A CA -0.241 51.974 52.037 0.295 0.000 0.801 294 A CB 0.778 19.989 19.000 0.352 0.000 1.234 294 A HN 1.337 nan 8.150 nan 0.000 0.469 295 S N 0.372 116.212 115.700 0.233 0.000 2.552 295 S HA 0.013 4.483 4.470 -0.000 0.000 0.289 295 S C 1.139 175.937 174.600 0.331 0.000 1.304 295 S CA -0.207 58.122 58.200 0.215 0.000 1.063 295 S CB -0.218 63.076 63.200 0.156 0.000 0.848 295 S HN 0.732 nan 8.310 nan 0.000 0.499 296 c N 4.670 123.421 118.600 0.252 0.000 2.449 296 c HA -0.008 4.562 4.570 -0.000 0.000 0.283 296 c C 2.198 176.424 174.090 0.227 0.000 1.453 296 c CA 0.360 56.804 56.329 0.192 0.000 1.779 296 c CB -1.938 40.571 42.510 -0.002 0.000 1.779 296 c HN 0.980 nan 8.230 nan 0.000 0.546 297 H N 1.060 120.203 119.070 0.122 0.000 2.547 297 H HA 0.064 4.620 4.556 -0.001 0.000 0.272 297 H C 0.501 175.870 175.328 0.069 0.000 0.989 297 H CA 0.590 56.689 56.048 0.084 0.000 1.214 297 H CB -0.075 29.718 29.762 0.051 0.000 1.389 297 H HN 0.496 nan 8.280 nan 0.000 0.577 298 N N 0.950 119.669 118.700 0.032 0.000 2.508 298 N HA -0.041 4.698 4.740 -0.000 0.000 0.264 298 N C -0.597 174.796 175.510 -0.194 0.000 1.216 298 N CA 0.270 53.173 53.050 -0.246 0.000 0.943 298 N CB 1.069 39.060 38.487 -0.827 0.000 1.113 298 N HN 0.050 nan 8.380 nan 0.000 0.447 299 S N 2.087 117.688 115.700 -0.164 0.000 2.434 299 S HA 0.353 4.822 4.470 -0.000 0.000 0.318 299 S C -0.816 173.859 174.600 0.126 0.000 1.062 299 S CA -0.527 57.695 58.200 0.037 0.000 1.116 299 S CB -0.029 63.193 63.200 0.037 0.000 0.977 299 S HN 0.311 nan 8.310 nan 0.000 0.480 300 Y N 1.148 121.463 120.300 0.025 0.000 2.650 300 Y HA 0.548 5.097 4.550 -0.001 0.000 0.331 300 Y C 0.624 176.559 175.900 0.059 0.000 1.082 300 Y CA -2.087 55.903 58.100 -0.183 0.000 1.171 300 Y CB 0.495 38.411 38.460 -0.907 0.000 1.326 300 Y HN 0.407 nan 8.280 nan 0.000 0.513 301 I N 1.390 122.076 120.570 0.194 0.000 2.634 301 I HA 0.194 4.364 4.170 -0.000 0.000 0.284 301 I C -0.562 175.670 176.117 0.192 0.000 1.124 301 I CA -0.020 61.385 61.300 0.175 0.000 1.417 301 I CB 0.275 38.225 38.000 -0.084 0.000 1.396 301 I HN 0.045 nan 8.210 nan 0.000 0.571 302 V N 7.213 127.263 119.914 0.226 0.000 2.588 302 V HA 0.437 4.557 4.120 -0.000 0.000 0.304 302 V C 0.001 176.190 176.094 0.158 0.000 1.042 302 V CA -0.618 61.818 62.300 0.226 0.000 0.877 302 V CB 1.773 33.736 31.823 0.233 0.000 0.996 302 V HN 0.463 nan 8.190 nan 0.000 0.425 303 L N 3.249 124.568 121.223 0.159 0.000 2.352 303 L HA 0.694 5.033 4.340 -0.000 0.000 0.269 303 L C -0.655 176.355 176.870 0.233 0.000 1.034 303 L CA -0.420 54.474 54.840 0.089 0.000 0.806 303 L CB 1.844 43.828 42.059 -0.124 0.000 1.244 303 L HN 0.571 nan 8.230 nan 0.000 0.447 304 c N 2.262 120.997 118.600 0.225 0.000 2.498 304 c HA 0.641 5.211 4.570 -0.000 0.000 0.316 304 c C -0.239 174.107 174.090 0.427 0.000 1.209 304 c CA -0.654 55.909 56.329 0.389 0.000 1.518 304 c CB 1.312 44.136 42.510 0.523 0.000 2.147 304 c HN 0.570 nan 8.230 nan 0.000 0.483 305 I N 1.971 122.793 120.570 0.420 0.000 2.474 305 I HA 0.396 4.565 4.170 -0.000 0.000 0.294 305 I C 0.072 176.203 176.117 0.023 0.000 1.005 305 I CA -0.154 61.311 61.300 0.275 0.000 1.113 305 I CB 1.197 39.391 38.000 0.324 0.000 1.289 305 I HN 0.765 nan 8.210 nan 0.000 0.436 306 E N 5.300 125.346 120.200 -0.256 0.000 2.351 306 E HA 0.021 4.371 4.350 -0.000 0.000 0.266 306 E C 0.622 177.021 176.600 -0.334 0.000 1.031 306 E CA 0.201 56.216 56.400 -0.642 0.000 0.911 306 E CB 0.395 29.746 29.700 -0.582 0.000 0.986 306 E HN 0.777 nan 8.360 nan 0.000 0.446 307 N N 2.179 120.708 118.700 -0.286 0.000 2.467 307 N HA -0.074 4.666 4.740 -0.000 0.000 0.184 307 N C -0.681 174.698 175.510 -0.219 0.000 1.106 307 N CA 0.015 52.916 53.050 -0.248 0.000 0.892 307 N CB 0.288 38.673 38.487 -0.170 0.000 0.969 307 N HN 0.235 nan 8.380 nan 0.000 0.454 308 S N -1.243 114.355 115.700 -0.169 0.000 2.565 308 S HA 0.311 4.781 4.470 -0.000 0.000 0.274 308 S C -1.001 173.587 174.600 -0.020 0.000 1.144 308 S CA -1.179 56.967 58.200 -0.091 0.000 0.849 308 S CB 0.791 63.942 63.200 -0.081 0.000 1.103 308 S HN 0.163 nan 8.310 nan 0.000 0.455 309 F N 0.000 119.892 119.950 -0.096 0.000 2.286 309 F HA 0.000 4.527 4.527 -0.001 0.000 0.279 309 F CA 0.000 57.964 58.000 -0.061 0.000 1.383 309 F CB 0.000 38.972 39.000 -0.047 0.000 1.145 309 F HN 0.000 nan 8.300 nan 0.000 0.574