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 1dy1_1_A DATA FIRST_RESID 128 DATA SEQUENCE APLAHTHQDF QPVLHLVALN TPLSGGMRGI RGADFQcFQQ ARAVGLSGTF DATA SEQUENCE RAFLSSRLQD LYSIVRRADR GSVPIVNLKD EVLSPSWDSL FSGSQGQLQP DATA SEQUENCE GARIFSFDGR DVLRHPAWPQ KSVWHGSDPS GRRLMESYcE TWRTETTGAT DATA SEQUENCE GQASSLLSGR LLEQKAAScH NSYIVLcIEN SFM 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 128 A HA 0.000 nan 4.320 nan 0.000 0.244 128 A C 0.000 177.579 177.584 -0.009 0.000 1.274 128 A CA 0.000 52.031 52.037 -0.010 0.000 0.836 128 A CB 0.000 18.991 19.000 -0.015 0.000 0.831 129 P HA 0.468 nan 4.420 nan 0.000 0.264 129 P C -0.819 176.475 177.300 -0.010 0.000 1.193 129 P CA -0.155 62.941 63.100 -0.006 0.000 0.763 129 P CB 0.087 31.783 31.700 -0.007 0.000 0.810 130 L N 2.332 123.551 121.223 -0.007 0.000 2.397 130 L HA 0.404 4.744 4.340 -0.000 0.000 0.271 130 L C 0.774 177.644 176.870 -0.000 0.000 1.148 130 L CA -0.298 54.538 54.840 -0.008 0.000 0.825 130 L CB 0.065 42.119 42.059 -0.009 0.000 1.117 130 L HN 0.489 nan 8.230 nan 0.000 0.456 131 A N 2.058 124.876 122.820 -0.004 0.000 2.351 131 A HA 0.338 4.658 4.320 -0.000 0.000 0.257 131 A C -0.619 176.990 177.584 0.042 0.000 1.087 131 A CA -0.159 51.882 52.037 0.006 0.000 0.798 131 A CB -0.146 18.843 19.000 -0.018 0.000 1.033 131 A HN 0.788 nan 8.150 nan 0.000 0.488 132 H N 0.724 119.773 119.070 -0.034 0.000 2.581 132 H HA 0.495 5.050 4.556 -0.001 0.000 0.308 132 H C -0.336 174.998 175.328 0.010 0.000 1.040 132 H CA 0.182 56.216 56.048 -0.023 0.000 1.231 132 H CB 0.704 30.438 29.762 -0.046 0.000 1.396 132 H HN 0.524 nan 8.280 nan 0.000 0.467 133 T N 2.466 116.754 114.554 -0.444 0.000 2.853 133 T HA 0.126 4.476 4.350 -0.000 0.000 0.317 133 T C -0.109 174.332 174.700 -0.432 0.000 1.059 133 T CA -0.818 61.090 62.100 -0.319 0.000 0.954 133 T CB -0.247 68.529 68.868 -0.153 0.000 0.994 133 T HN 0.671 nan 8.240 nan 0.000 0.479 134 H N 3.062 121.884 119.070 -0.413 0.000 2.899 134 H HA 0.189 4.745 4.556 -0.000 0.000 0.303 134 H C 0.229 175.557 175.328 0.000 0.000 1.042 134 H CA 0.070 56.042 56.048 -0.127 0.000 1.479 134 H CB 0.537 30.422 29.762 0.204 0.000 1.493 134 H HN 0.584 nan 8.280 nan 0.000 0.534 135 Q N 4.442 124.003 119.800 -0.398 0.000 2.323 135 Q HA 0.083 4.423 4.340 -0.000 0.000 0.257 135 Q C -0.427 175.404 176.000 -0.281 0.000 1.022 135 Q CA -0.352 55.311 55.803 -0.232 0.000 0.919 135 Q CB 0.756 29.389 28.738 -0.176 0.000 1.220 135 Q HN 0.648 nan 8.270 nan 0.000 0.427 136 D N 1.416 121.821 120.400 0.009 0.000 2.350 136 D HA 0.099 4.739 4.640 -0.000 0.000 0.249 136 D C -0.607 175.856 176.300 0.273 0.000 1.119 136 D CA 0.316 54.447 54.000 0.218 0.000 0.886 136 D CB 0.828 41.817 40.800 0.314 0.000 1.195 136 D HN 0.454 nan 8.370 nan 0.000 0.437 137 F N 1.750 121.777 119.950 0.128 0.000 1.793 137 F HA 0.175 4.703 4.527 0.001 0.000 0.236 137 F C -0.755 175.089 175.800 0.072 0.000 1.208 137 F CA 0.115 58.156 58.000 0.069 0.000 1.311 137 F CB 0.314 39.327 39.000 0.021 0.000 1.820 137 F HN 0.180 nan 8.300 nan 0.000 0.373 138 Q N 2.021 121.792 119.800 -0.048 0.000 2.394 138 Q HA 0.452 4.792 4.340 -0.000 0.000 0.273 138 Q C -2.661 173.128 176.000 -0.352 0.000 1.089 138 Q CA -2.781 52.842 55.803 -0.300 0.000 0.812 138 Q CB 1.698 30.263 28.738 -0.288 0.000 1.353 138 Q HN -0.014 nan 8.270 nan 0.000 0.438 139 P HA 0.079 nan 4.420 nan 0.000 0.265 139 P C -0.780 176.018 177.300 -0.836 0.000 1.193 139 P CA 0.052 62.064 63.100 -1.813 0.000 0.765 139 P CB 0.423 31.256 31.700 -1.445 0.000 0.823 140 V N 0.953 120.477 119.914 -0.649 0.000 3.188 140 V HA 0.632 4.752 4.120 -0.000 0.000 0.305 140 V C -1.216 174.775 176.094 -0.171 0.000 1.232 140 V CA -1.123 61.012 62.300 -0.276 0.000 1.043 140 V CB 2.166 33.858 31.823 -0.219 0.000 1.068 140 V HN 0.248 nan 8.190 nan 0.000 0.439 141 L N 1.834 122.951 121.223 -0.177 0.000 2.362 141 L HA 0.648 4.988 4.340 -0.000 0.000 0.275 141 L C -0.826 175.949 176.870 -0.159 0.000 0.998 141 L CA -0.562 54.205 54.840 -0.121 0.000 0.820 141 L CB 1.865 43.883 42.059 -0.068 0.000 1.270 141 L HN 0.795 nan 8.230 nan 0.000 0.415 142 H N 2.793 121.895 119.070 0.052 0.000 2.548 142 H HA 0.434 4.990 4.556 -0.000 0.000 0.331 142 H C -0.698 174.742 175.328 0.186 0.000 1.093 142 H CA -0.354 55.778 56.048 0.141 0.000 1.367 142 H CB 1.634 31.566 29.762 0.284 0.000 1.455 142 H HN 0.262 nan 8.280 nan 0.000 0.519 143 L N 4.580 125.920 121.223 0.195 0.000 2.318 143 L HA 0.432 4.772 4.340 -0.000 0.000 0.277 143 L C -1.389 175.464 176.870 -0.028 0.000 1.008 143 L CA -0.443 54.453 54.840 0.093 0.000 0.846 143 L CB 0.652 42.707 42.059 -0.006 0.000 1.220 143 L HN 0.438 nan 8.230 nan 0.000 0.423 144 V N 4.108 123.943 119.914 -0.131 0.000 2.656 144 V HA 0.829 4.949 4.120 -0.000 0.000 0.307 144 V C 0.295 176.094 176.094 -0.492 0.000 1.051 144 V CA -0.645 61.367 62.300 -0.480 0.000 0.893 144 V CB 1.567 32.735 31.823 -1.093 0.000 0.999 144 V HN 0.868 nan 8.190 nan 0.000 0.426 145 A N 4.221 126.791 122.820 -0.416 0.000 2.316 145 A HA 0.739 5.059 4.320 -0.000 0.000 0.284 145 A C -0.144 177.389 177.584 -0.085 0.000 1.115 145 A CA -0.443 51.455 52.037 -0.232 0.000 0.812 145 A CB 0.313 19.139 19.000 -0.289 0.000 1.064 145 A HN 0.842 nan 8.150 nan 0.000 0.489 146 L N 1.336 122.649 121.223 0.150 0.000 2.482 146 L HA 0.017 4.357 4.340 -0.000 0.000 0.273 146 L C 0.998 178.102 176.870 0.390 0.000 1.228 146 L CA -0.488 54.543 54.840 0.319 0.000 0.827 146 L CB 0.275 42.502 42.059 0.279 0.000 1.099 146 L HN 0.772 nan 8.230 nan 0.000 0.494 147 N N 0.003 118.910 118.700 0.346 0.000 2.512 147 N HA -0.043 4.697 4.740 -0.000 0.000 0.183 147 N C 0.299 175.916 175.510 0.178 0.000 1.073 147 N CA 0.562 53.804 53.050 0.320 0.000 0.911 147 N CB -0.090 38.497 38.487 0.167 0.000 0.964 147 N HN 0.740 nan 8.380 nan 0.000 0.447 148 T N -1.963 112.699 114.554 0.181 0.000 2.909 148 T HA 0.467 4.817 4.350 -0.000 0.000 0.299 148 T C -3.103 171.708 174.700 0.187 0.000 1.073 148 T CA -1.893 60.207 62.100 -0.000 0.000 0.999 148 T CB 3.222 72.085 68.868 -0.010 0.000 1.098 148 T HN -0.223 nan 8.240 nan 0.000 0.477 149 P HA 0.491 nan 4.420 nan 0.000 0.274 149 P C -0.842 176.591 177.300 0.222 0.000 1.246 149 P CA -0.637 62.636 63.100 0.289 0.000 0.795 149 P CB 0.928 32.767 31.700 0.232 0.000 1.006 150 L N 0.203 121.608 121.223 0.303 0.000 2.350 150 L HA 0.404 4.744 4.340 -0.000 0.000 0.260 150 L C 0.912 178.015 176.870 0.387 0.000 1.015 150 L CA -0.821 54.177 54.840 0.264 0.000 0.821 150 L CB 2.198 44.393 42.059 0.226 0.000 1.370 150 L HN 0.468 nan 8.230 nan 0.000 0.416 151 S N -0.538 115.312 115.700 0.251 0.000 2.719 151 S HA 0.350 4.820 4.470 -0.000 0.000 0.285 151 S C 1.045 175.719 174.600 0.124 0.000 1.137 151 S CA 0.010 58.373 58.200 0.272 0.000 1.012 151 S CB 1.299 64.550 63.200 0.084 0.000 1.134 151 S HN 0.795 nan 8.310 nan 0.000 0.544 152 G N -0.434 108.356 108.800 -0.017 0.000 2.498 152 G HA2 0.216 4.176 3.960 -0.000 0.000 0.219 152 G HA3 0.216 4.176 3.960 -0.000 0.000 0.219 152 G C 0.682 175.577 174.900 -0.009 0.000 1.119 152 G CA 0.253 45.235 45.100 -0.197 0.000 0.766 152 G HN 1.084 nan 8.290 nan 0.000 0.552 153 G N 0.338 109.147 108.800 0.014 0.000 2.807 153 G HA2 0.443 4.403 3.960 -0.000 0.000 0.316 153 G HA3 0.443 4.403 3.960 -0.000 0.000 0.316 153 G C 0.577 175.507 174.900 0.051 0.000 0.900 153 G CA -0.590 44.526 45.100 0.028 0.000 1.499 153 G HN 0.270 nan 8.290 nan 0.000 0.484 154 M N 1.070 120.716 119.600 0.076 0.000 2.356 154 M HA 0.228 4.708 4.480 -0.000 0.000 0.262 154 M C 1.007 177.351 176.300 0.073 0.000 1.097 154 M CA -0.257 55.089 55.300 0.076 0.000 0.991 154 M CB 0.313 32.952 32.600 0.067 0.000 1.450 154 M HN 0.502 nan 8.290 nan 0.000 0.495 155 R N 0.909 121.443 120.500 0.056 0.000 3.418 155 R HA -0.110 4.230 4.340 -0.000 0.000 0.274 155 R C 0.340 176.667 176.300 0.044 0.000 1.108 155 R CA 0.247 56.369 56.100 0.037 0.000 0.741 155 R CB -2.754 27.566 30.300 0.033 0.000 1.223 155 R HN 0.726 nan 8.270 nan 0.000 0.434 156 G N 0.102 108.940 108.800 0.063 0.000 2.860 156 G HA2 -0.288 3.671 3.960 -0.000 0.000 0.553 156 G HA3 -0.288 3.671 3.960 -0.000 0.000 0.553 156 G C 0.541 175.506 174.900 0.108 0.000 1.439 156 G CA -0.130 45.014 45.100 0.073 0.000 0.879 156 G HN 0.189 nan 8.290 nan 0.000 0.545 157 I N 0.445 121.087 120.570 0.120 0.000 2.286 157 I HA -0.076 4.094 4.170 -0.000 0.000 0.248 157 I C 2.767 178.935 176.117 0.085 0.000 1.115 157 I CA 1.907 63.272 61.300 0.108 0.000 1.392 157 I CB -0.208 37.864 38.000 0.120 0.000 1.065 157 I HN 0.552 nan 8.210 nan 0.000 0.418 158 R N 0.407 120.947 120.500 0.067 0.000 2.105 158 R HA -0.097 4.243 4.340 -0.000 0.000 0.239 158 R C 2.230 178.589 176.300 0.097 0.000 1.135 158 R CA 1.303 57.440 56.100 0.061 0.000 0.967 158 R CB -1.456 28.854 30.300 0.017 0.000 0.861 158 R HN 0.540 nan 8.270 nan 0.000 0.442 159 G N 0.307 109.158 108.800 0.086 0.000 2.404 159 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.215 159 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.215 159 G C 1.583 176.580 174.900 0.161 0.000 1.174 159 G CA 0.879 46.047 45.100 0.113 0.000 0.780 159 G HN 0.425 nan 8.290 nan 0.000 0.537 160 A N 1.042 123.932 122.820 0.117 0.000 1.898 160 A HA -0.013 4.307 4.320 -0.000 0.000 0.216 160 A C 2.094 179.769 177.584 0.151 0.000 1.181 160 A CA 2.050 54.151 52.037 0.107 0.000 0.620 160 A CB -0.446 18.564 19.000 0.018 0.000 0.819 160 A HN 0.256 nan 8.150 nan 0.000 0.442 161 D N -0.982 119.512 120.400 0.157 0.000 2.123 161 D HA -0.153 4.486 4.640 -0.000 0.000 0.196 161 D C 1.554 177.996 176.300 0.237 0.000 0.992 161 D CA 1.224 55.334 54.000 0.184 0.000 0.833 161 D CB -0.441 40.450 40.800 0.151 0.000 0.954 161 D HN 0.451 nan 8.370 nan 0.000 0.455 162 F N 1.515 121.529 119.950 0.105 0.000 2.171 162 F HA -0.149 4.378 4.527 0.001 0.000 0.300 162 F C 2.267 178.177 175.800 0.184 0.000 1.090 162 F CA 1.336 59.420 58.000 0.141 0.000 1.293 162 F CB -0.073 38.973 39.000 0.078 0.000 1.013 162 F HN -0.063 nan 8.300 nan 0.000 0.486 163 Q N -1.076 118.782 119.800 0.097 0.000 2.123 163 Q HA -0.188 4.152 4.340 -0.000 0.000 0.199 163 Q C 2.489 178.436 176.000 -0.088 0.000 0.966 163 Q CA 1.638 57.429 55.803 -0.019 0.000 0.845 163 Q CB -0.579 28.216 28.738 0.096 0.000 0.907 163 Q HN 0.452 nan 8.270 nan 0.000 0.439 164 c N 0.296 118.921 118.600 0.042 0.000 2.436 164 c HA -0.164 4.406 4.570 -0.000 0.000 0.277 164 c C 2.469 176.474 174.090 -0.141 0.000 1.241 164 c CA 0.655 57.026 56.329 0.070 0.000 1.721 164 c CB -1.123 41.549 42.510 0.269 0.000 2.043 164 c HN 0.574 nan 8.230 nan 0.000 0.472 165 F N 1.444 121.296 119.950 -0.164 0.000 2.095 165 F HA -0.239 4.289 4.527 0.001 0.000 0.298 165 F C 2.541 178.106 175.800 -0.391 0.000 1.104 165 F CA 2.138 60.016 58.000 -0.204 0.000 1.232 165 F CB -0.712 38.197 39.000 -0.152 0.000 0.987 165 F HN 0.286 nan 8.300 nan 0.000 0.475 166 Q N -0.178 119.210 119.800 -0.686 0.000 2.046 166 Q HA -0.233 4.107 4.340 -0.000 0.000 0.200 166 Q C 2.314 177.909 176.000 -0.676 0.000 0.975 166 Q CA 1.970 57.318 55.803 -0.759 0.000 0.836 166 Q CB -0.200 28.170 28.738 -0.613 0.000 0.896 166 Q HN 0.612 nan 8.270 nan 0.000 0.428 167 Q N -0.592 118.791 119.800 -0.695 0.000 2.167 167 Q HA -0.108 4.232 4.340 -0.000 0.000 0.202 167 Q C 1.944 177.173 176.000 -1.285 0.000 0.970 167 Q CA 0.992 56.299 55.803 -0.826 0.000 0.855 167 Q CB -0.052 28.272 28.738 -0.689 0.000 0.911 167 Q HN 0.333 nan 8.270 nan 0.000 0.438 168 A N 1.388 123.283 122.820 -1.541 0.000 1.855 168 A HA -0.160 4.160 4.320 -0.000 0.000 0.215 168 A C 2.036 179.246 177.584 -0.623 0.000 1.191 168 A CA 1.007 52.304 52.037 -1.233 0.000 0.613 168 A CB -0.276 18.165 19.000 -0.933 0.000 0.829 168 A HN 0.114 nan 8.150 nan 0.000 0.442 169 R N -0.251 119.883 120.500 -0.610 0.000 2.152 169 R HA -0.071 4.269 4.340 -0.000 0.000 0.232 169 R C 2.256 178.360 176.300 -0.328 0.000 1.117 169 R CA 1.255 57.090 56.100 -0.442 0.000 0.981 169 R CB -1.041 28.907 30.300 -0.587 0.000 0.870 169 R HN 0.543 nan 8.270 nan 0.000 0.451 170 A N 0.805 123.406 122.820 -0.365 0.000 2.015 170 A HA -0.083 4.237 4.320 -0.000 0.000 0.219 170 A C 1.903 179.388 177.584 -0.165 0.000 1.163 170 A CA 1.444 53.335 52.037 -0.242 0.000 0.646 170 A CB -0.132 18.724 19.000 -0.240 0.000 0.806 170 A HN 0.193 nan 8.150 nan 0.000 0.448 171 V N -4.232 115.582 119.914 -0.167 0.000 3.271 171 V HA 0.575 4.695 4.120 -0.000 0.000 0.327 171 V C 1.085 177.148 176.094 -0.053 0.000 1.389 171 V CA 0.235 62.492 62.300 -0.071 0.000 1.156 171 V CB -0.897 30.925 31.823 -0.001 0.000 1.103 171 V HN 1.326 nan 8.190 nan 0.000 0.453 172 G N 0.938 109.683 108.800 -0.091 0.000 2.176 172 G HA2 -0.239 3.720 3.960 -0.000 0.000 0.252 172 G HA3 -0.239 3.720 3.960 -0.000 0.000 0.252 172 G C -0.158 174.723 174.900 -0.031 0.000 1.024 172 G CA 0.546 45.609 45.100 -0.063 0.000 0.755 172 G HN 0.590 nan 8.290 nan 0.000 0.507 173 L N -0.043 121.158 121.223 -0.037 0.000 2.375 173 L HA 0.538 4.878 4.340 -0.000 0.000 0.271 173 L C 1.432 178.339 176.870 0.062 0.000 1.107 173 L CA -0.309 54.563 54.840 0.053 0.000 0.806 173 L CB 1.704 43.821 42.059 0.096 0.000 1.146 173 L HN 0.092 nan 8.230 nan 0.000 0.447 174 S N 0.334 116.094 115.700 0.099 0.000 2.512 174 S HA 0.146 4.615 4.470 -0.000 0.000 0.216 174 S C 0.744 175.398 174.600 0.089 0.000 1.006 174 S CA 0.012 58.252 58.200 0.066 0.000 0.915 174 S CB 0.622 63.837 63.200 0.025 0.000 0.824 174 S HN 0.843 nan 8.310 nan 0.000 0.497 175 G N 1.186 110.069 108.800 0.139 0.000 2.653 175 G HA2 0.350 4.310 3.960 -0.000 0.000 0.265 175 G HA3 0.350 4.310 3.960 -0.000 0.000 0.265 175 G C -0.571 174.369 174.900 0.066 0.000 1.237 175 G CA -0.108 45.001 45.100 0.016 0.000 0.946 175 G HN 0.223 nan 8.290 nan 0.000 0.522 176 T N 0.901 115.402 114.554 -0.087 0.000 2.753 176 T HA 0.432 4.782 4.350 -0.000 0.000 0.297 176 T C -0.884 173.751 174.700 -0.108 0.000 0.981 176 T CA 0.101 62.214 62.100 0.021 0.000 0.956 176 T CB 0.248 69.115 68.868 -0.001 0.000 0.936 176 T HN 0.218 nan 8.240 nan 0.000 0.463 177 F N 2.799 122.830 119.950 0.135 0.000 2.421 177 F HA 0.589 5.116 4.527 0.000 0.000 0.337 177 F C 1.052 176.941 175.800 0.149 0.000 1.105 177 F CA -0.921 57.172 58.000 0.154 0.000 1.049 177 F CB 1.319 40.449 39.000 0.217 0.000 1.139 177 F HN 0.188 nan 8.300 nan 0.000 0.479 178 R N 1.344 122.011 120.500 0.278 0.000 2.744 178 R HA 0.736 5.076 4.340 -0.000 0.000 0.279 178 R C -0.835 175.615 176.300 0.250 0.000 0.977 178 R CA -1.369 54.857 56.100 0.211 0.000 0.906 178 R CB 2.051 32.418 30.300 0.113 0.000 1.197 178 R HN 0.738 nan 8.270 nan 0.000 0.463 179 A N 2.014 124.960 122.820 0.210 0.000 2.511 179 A HA 0.035 4.355 4.320 -0.000 0.000 0.242 179 A C -0.296 177.441 177.584 0.255 0.000 1.069 179 A CA 0.092 52.255 52.037 0.209 0.000 0.763 179 A CB -0.131 18.930 19.000 0.101 0.000 1.001 179 A HN 0.669 nan 8.150 nan 0.000 0.498 180 F N 3.782 123.824 119.950 0.153 0.000 2.679 180 F HA 0.514 5.041 4.527 0.001 0.000 0.351 180 F C -0.468 175.440 175.800 0.181 0.000 1.279 180 F CA 0.043 58.175 58.000 0.219 0.000 1.227 180 F CB -0.626 38.510 39.000 0.227 0.000 1.623 180 F HN 0.365 nan 8.300 nan 0.000 0.666 181 L N 1.941 123.200 121.223 0.059 0.000 2.518 181 L HA 0.347 4.687 4.340 -0.000 0.000 0.257 181 L C -0.241 176.740 176.870 0.186 0.000 0.980 181 L CA -0.905 53.974 54.840 0.064 0.000 0.837 181 L CB 2.172 44.109 42.059 -0.204 0.000 1.410 181 L HN -0.017 nan 8.230 nan 0.000 0.410 182 S N 0.251 116.173 115.700 0.371 0.000 2.610 182 S HA 0.782 5.252 4.470 -0.000 0.000 0.273 182 S C -0.274 174.641 174.600 0.524 0.000 1.274 182 S CA -0.503 57.932 58.200 0.393 0.000 1.023 182 S CB 1.538 64.981 63.200 0.406 0.000 0.962 182 S HN 0.716 nan 8.310 nan 0.000 0.523 183 S N 1.681 117.598 115.700 0.361 0.000 2.840 183 S HA 0.548 5.018 4.470 -0.000 0.000 0.307 183 S C -0.680 174.053 174.600 0.223 0.000 1.180 183 S CA -1.116 57.194 58.200 0.184 0.000 0.846 183 S CB 0.814 64.095 63.200 0.134 0.000 1.233 183 S HN 0.672 nan 8.310 nan 0.000 0.548 184 R N 0.668 121.205 120.500 0.062 0.000 2.458 184 R HA 0.227 4.567 4.340 -0.000 0.000 0.303 184 R C -0.048 176.323 176.300 0.118 0.000 1.013 184 R CA 0.369 56.549 56.100 0.132 0.000 1.026 184 R CB -0.831 29.496 30.300 0.044 0.000 0.948 184 R HN 0.746 nan 8.270 nan 0.000 0.417 185 L N 1.595 122.896 121.223 0.130 0.000 4.429 185 L HA -0.294 4.046 4.340 -0.000 0.000 0.422 185 L C -0.510 176.414 176.870 0.090 0.000 1.149 185 L CA 0.708 55.602 54.840 0.089 0.000 0.972 185 L CB -1.483 40.612 42.059 0.060 0.000 2.059 185 L HN 0.665 nan 8.230 nan 0.000 0.870 186 Q N 0.762 120.635 119.800 0.122 0.000 2.294 186 Q HA 0.431 4.771 4.340 -0.000 0.000 0.264 186 Q C -0.967 175.115 176.000 0.138 0.000 0.992 186 Q CA -0.496 55.375 55.803 0.113 0.000 0.747 186 Q CB 1.502 30.303 28.738 0.106 0.000 1.262 186 Q HN 0.093 nan 8.270 nan 0.000 0.452 187 D N 3.610 124.079 120.400 0.114 0.000 2.304 187 D HA 0.042 4.682 4.640 -0.000 0.000 0.250 187 D C 1.011 177.378 176.300 0.112 0.000 1.107 187 D CA -0.283 53.785 54.000 0.113 0.000 0.885 187 D CB 1.548 42.404 40.800 0.093 0.000 1.192 187 D HN 0.634 nan 8.370 nan 0.000 0.436 188 L N 3.976 125.261 121.223 0.103 0.000 2.089 188 L HA -0.251 4.089 4.340 -0.000 0.000 0.213 188 L C 1.904 178.851 176.870 0.129 0.000 1.079 188 L CA 1.775 56.662 54.840 0.078 0.000 0.758 188 L CB -0.902 41.144 42.059 -0.023 0.000 0.891 188 L HN 0.583 nan 8.230 nan 0.000 0.433 189 Y N 0.365 120.561 120.300 -0.174 0.000 2.207 189 Y HA -0.230 4.320 4.550 0.000 0.000 0.287 189 Y C 2.465 178.463 175.900 0.164 0.000 1.156 189 Y CA 1.704 59.618 58.100 -0.310 0.000 1.182 189 Y CB -0.392 37.681 38.460 -0.644 0.000 0.979 189 Y HN 0.469 nan 8.280 nan 0.000 0.521 190 S N -0.646 115.082 115.700 0.046 0.000 2.710 190 S HA 0.066 4.535 4.470 -0.000 0.000 0.224 190 S C 1.486 176.033 174.600 -0.088 0.000 0.948 190 S CA 0.010 58.188 58.200 -0.036 0.000 0.949 190 S CB -0.708 62.539 63.200 0.078 0.000 0.778 190 S HN 0.360 nan 8.310 nan 0.000 0.498 191 I N 1.445 121.966 120.570 -0.082 0.000 2.286 191 I HA 0.058 4.228 4.170 -0.000 0.000 0.245 191 I C 1.051 176.976 176.117 -0.321 0.000 1.104 191 I CA 0.406 61.626 61.300 -0.133 0.000 1.397 191 I CB -1.098 36.873 38.000 -0.049 0.000 1.072 191 I HN 0.231 nan 8.210 nan 0.000 0.417 192 V N 2.799 122.327 119.914 -0.643 0.000 2.583 192 V HA 0.133 4.252 4.120 -0.000 0.000 0.287 192 V C 0.873 176.712 176.094 -0.425 0.000 1.051 192 V CA -0.679 61.196 62.300 -0.708 0.000 1.010 192 V CB 0.741 31.792 31.823 -1.287 0.000 0.988 192 V HN 0.273 nan 8.190 nan 0.000 0.478 193 R N 3.270 123.605 120.500 -0.276 0.000 2.538 193 R HA 0.019 4.359 4.340 -0.000 0.000 0.282 193 R C 1.661 177.880 176.300 -0.135 0.000 1.009 193 R CA -0.022 55.981 56.100 -0.161 0.000 1.063 193 R CB 0.330 30.565 30.300 -0.109 0.000 0.945 193 R HN 0.623 nan 8.270 nan 0.000 0.414 194 R N 3.046 123.498 120.500 -0.079 0.000 2.159 194 R HA -0.314 4.026 4.340 -0.000 0.000 0.249 194 R C 1.820 178.115 176.300 -0.008 0.000 1.136 194 R CA 2.409 58.494 56.100 -0.025 0.000 0.951 194 R CB -0.393 29.912 30.300 0.008 0.000 0.876 194 R HN 0.796 nan 8.270 nan 0.000 0.440 195 A N 0.623 123.435 122.820 -0.013 0.000 1.978 195 A HA -0.170 4.150 4.320 -0.000 0.000 0.220 195 A C 1.434 179.016 177.584 -0.004 0.000 1.170 195 A CA 1.920 53.956 52.037 -0.000 0.000 0.636 195 A CB -0.303 18.698 19.000 0.001 0.000 0.810 195 A HN 0.495 nan 8.150 nan 0.000 0.448 196 D N -1.195 119.186 120.400 -0.032 0.000 2.340 196 D HA 0.044 4.684 4.640 -0.000 0.000 0.220 196 D C 1.821 178.110 176.300 -0.019 0.000 1.039 196 D CA 0.183 54.160 54.000 -0.039 0.000 0.866 196 D CB -0.094 40.667 40.800 -0.065 0.000 0.913 196 D HN 0.481 nan 8.370 nan 0.000 0.523 197 R N 0.207 120.717 120.500 0.016 0.000 2.119 197 R HA 0.032 4.372 4.340 -0.000 0.000 0.222 197 R C 2.107 178.548 176.300 0.236 0.000 1.088 197 R CA 1.031 57.225 56.100 0.156 0.000 0.984 197 R CB 0.006 30.420 30.300 0.189 0.000 0.884 197 R HN 0.056 nan 8.270 nan 0.000 0.447 198 G N -0.580 108.309 108.800 0.150 0.000 2.796 198 G HA2 -0.089 3.871 3.960 -0.000 0.000 0.210 198 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.210 198 G C 1.184 176.138 174.900 0.091 0.000 1.146 198 G CA 0.420 45.601 45.100 0.136 0.000 0.779 198 G HN 0.374 nan 8.290 nan 0.000 0.535 199 S N -0.724 115.012 115.700 0.059 0.000 2.930 199 S HA 0.162 4.632 4.470 -0.000 0.000 0.253 199 S C 0.584 175.184 174.600 0.000 0.000 1.083 199 S CA -0.124 58.090 58.200 0.024 0.000 0.836 199 S CB 0.250 63.450 63.200 -0.001 0.000 0.814 199 S HN -0.027 nan 8.310 nan 0.000 0.467 200 V N 5.188 125.091 119.914 -0.018 0.000 2.506 200 V HA 0.165 4.285 4.120 -0.000 0.000 0.296 200 V C -2.450 173.628 176.094 -0.027 0.000 1.004 200 V CA -0.786 61.473 62.300 -0.068 0.000 1.150 200 V CB -0.602 31.164 31.823 -0.095 0.000 0.911 200 V HN 0.273 nan 8.190 nan 0.000 0.476 201 P HA 0.173 nan 4.420 nan 0.000 0.268 201 P C -0.453 176.833 177.300 -0.024 0.000 1.205 201 P CA -0.145 62.942 63.100 -0.021 0.000 0.771 201 P CB 0.412 32.094 31.700 -0.030 0.000 0.858 202 I N 3.693 124.270 120.570 0.012 0.000 2.331 202 I HA 0.288 4.458 4.170 -0.000 0.000 0.292 202 I C 0.486 176.593 176.117 -0.016 0.000 0.998 202 I CA -0.622 60.687 61.300 0.016 0.000 1.267 202 I CB 0.695 38.743 38.000 0.081 0.000 1.386 202 I HN 0.134 nan 8.210 nan 0.000 0.476 203 V N 3.866 123.749 119.914 -0.051 0.000 2.914 203 V HA 0.678 4.798 4.120 -0.000 0.000 0.314 203 V C -0.203 175.905 176.094 0.023 0.000 1.084 203 V CA -0.962 61.323 62.300 -0.026 0.000 0.963 203 V CB 1.873 33.668 31.823 -0.046 0.000 1.025 203 V HN 0.812 nan 8.190 nan 0.000 0.432 204 N N 2.296 121.033 118.700 0.062 0.000 2.328 204 N HA 0.182 4.922 4.740 -0.000 0.000 0.277 204 N C 0.772 176.351 175.510 0.117 0.000 1.286 204 N CA -0.124 52.984 53.050 0.097 0.000 0.949 204 N CB 0.070 38.647 38.487 0.149 0.000 1.136 204 N HN 0.726 nan 8.380 nan 0.000 0.550 205 L N -0.859 120.385 121.223 0.035 0.000 2.127 205 L HA -0.044 4.295 4.340 -0.000 0.000 0.211 205 L C 1.257 177.899 176.870 -0.380 0.000 1.089 205 L CA 1.833 56.532 54.840 -0.234 0.000 0.757 205 L CB -0.578 41.323 42.059 -0.264 0.000 0.899 205 L HN 0.595 nan 8.230 nan 0.000 0.434 206 K N -0.224 120.065 120.400 -0.185 0.000 2.520 206 K HA 0.048 4.367 4.320 -0.000 0.000 0.205 206 K C -0.255 176.382 176.600 0.061 0.000 1.035 206 K CA 0.326 56.544 56.287 -0.115 0.000 1.188 206 K CB -0.025 32.353 32.500 -0.202 0.000 0.894 206 K HN 0.211 nan 8.250 nan 0.000 0.497 207 D N 1.619 122.090 120.400 0.119 0.000 2.911 207 D HA -0.174 4.466 4.640 -0.000 0.000 0.227 207 D C -0.656 175.713 176.300 0.116 0.000 1.164 207 D CA 1.196 55.309 54.000 0.188 0.000 0.782 207 D CB -1.075 39.913 40.800 0.313 0.000 1.094 207 D HN 0.493 nan 8.370 nan 0.000 0.425 208 E N -0.253 120.004 120.200 0.094 0.000 2.266 208 E HA 0.424 4.773 4.350 -0.000 0.000 0.277 208 E C 0.345 176.974 176.600 0.049 0.000 1.018 208 E CA -0.814 55.630 56.400 0.073 0.000 0.840 208 E CB 1.718 31.473 29.700 0.091 0.000 1.082 208 E HN -0.112 nan 8.360 nan 0.000 0.395 209 V N 4.120 124.052 119.914 0.030 0.000 2.583 209 V HA 0.032 4.152 4.120 -0.000 0.000 0.287 209 V C 0.961 177.052 176.094 -0.005 0.000 1.051 209 V CA 0.134 62.440 62.300 0.011 0.000 1.010 209 V CB 0.765 32.594 31.823 0.010 0.000 0.988 209 V HN 0.681 nan 8.190 nan 0.000 0.478 210 L N 2.616 123.829 121.223 -0.016 0.000 2.609 210 L HA 0.354 4.694 4.340 -0.000 0.000 0.230 210 L C 0.800 177.645 176.870 -0.042 0.000 1.064 210 L CA 0.566 55.382 54.840 -0.040 0.000 0.873 210 L CB 0.714 42.739 42.059 -0.057 0.000 1.139 210 L HN 0.702 nan 8.230 nan 0.000 0.490 211 S N -1.525 114.162 115.700 -0.023 0.000 2.542 211 S HA 0.370 4.840 4.470 -0.000 0.000 0.276 211 S C -2.406 172.197 174.600 0.004 0.000 1.148 211 S CA -0.796 57.392 58.200 -0.020 0.000 0.886 211 S CB 1.738 64.921 63.200 -0.027 0.000 1.109 211 S HN -0.262 nan 8.310 nan 0.000 0.458 212 P HA 0.055 nan 4.420 nan 0.000 0.220 212 P C 0.044 177.366 177.300 0.036 0.000 1.148 212 P CA 0.875 63.983 63.100 0.014 0.000 0.803 212 P CB 0.092 31.798 31.700 0.010 0.000 0.782 213 S N -4.655 111.083 115.700 0.064 0.000 2.636 213 S HA 0.124 4.594 4.470 -0.000 0.000 0.266 213 S C -0.007 174.722 174.600 0.216 0.000 1.147 213 S CA -1.018 57.259 58.200 0.129 0.000 0.815 213 S CB -0.159 63.114 63.200 0.122 0.000 1.119 213 S HN 0.107 nan 8.310 nan 0.000 0.470 214 W N 1.279 122.628 121.300 0.081 0.000 2.353 214 W HA -0.135 4.524 4.660 -0.001 0.000 0.319 214 W C 0.830 177.529 176.519 0.301 0.000 1.207 214 W CA 2.284 59.733 57.345 0.173 0.000 1.291 214 W CB -0.659 28.881 29.460 0.134 0.000 1.159 214 W HN 0.824 nan 8.180 nan 0.000 0.478 215 D N 0.398 121.038 120.400 0.399 0.000 2.203 215 D HA -0.188 4.452 4.640 -0.000 0.000 0.199 215 D C 2.234 178.636 176.300 0.171 0.000 0.997 215 D CA 2.029 56.254 54.000 0.374 0.000 0.863 215 D CB -0.659 40.337 40.800 0.327 0.000 0.928 215 D HN 0.079 nan 8.370 nan 0.000 0.458 216 S N 0.118 115.852 115.700 0.057 0.000 2.419 216 S HA -0.083 4.387 4.470 -0.000 0.000 0.233 216 S C 2.146 176.643 174.600 -0.172 0.000 1.016 216 S CA 0.431 58.611 58.200 -0.034 0.000 0.974 216 S CB -0.147 63.037 63.200 -0.026 0.000 0.786 216 S HN 0.311 nan 8.310 nan 0.000 0.492 217 L N -0.314 120.680 121.223 -0.382 0.000 2.141 217 L HA 0.024 4.364 4.340 -0.000 0.000 0.209 217 L C 0.956 177.343 176.870 -0.804 0.000 1.094 217 L CA 0.998 55.420 54.840 -0.697 0.000 0.763 217 L CB -0.427 40.967 42.059 -1.108 0.000 0.908 217 L HN 0.281 nan 8.230 nan 0.000 0.437 218 F N -1.127 118.732 119.950 -0.152 0.000 2.668 218 F HA 0.100 4.627 4.527 -0.000 0.000 0.297 218 F C 2.059 177.802 175.800 -0.095 0.000 1.124 218 F CA -0.074 57.851 58.000 -0.125 0.000 1.353 218 F CB -0.613 38.318 39.000 -0.115 0.000 0.992 218 F HN 0.005 nan 8.300 nan 0.000 0.524 219 S N -1.029 114.663 115.700 -0.014 0.000 2.562 219 S HA 0.347 4.817 4.470 -0.000 0.000 0.221 219 S C 1.828 176.417 174.600 -0.020 0.000 0.975 219 S CA 0.564 58.759 58.200 -0.008 0.000 0.918 219 S CB 0.053 63.236 63.200 -0.027 0.000 0.772 219 S HN 0.583 nan 8.310 nan 0.000 0.531 220 G N 1.100 109.881 108.800 -0.032 0.000 2.192 220 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.193 220 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.193 220 G C 0.913 175.786 174.900 -0.045 0.000 0.999 220 G CA 0.378 45.461 45.100 -0.029 0.000 0.659 220 G HN 1.083 nan 8.290 nan 0.000 0.503 221 S N 0.006 115.666 115.700 -0.067 0.000 2.561 221 S HA 0.211 4.681 4.470 -0.000 0.000 0.225 221 S C 1.174 175.721 174.600 -0.088 0.000 0.977 221 S CA 1.352 59.507 58.200 -0.075 0.000 0.926 221 S CB -0.140 63.007 63.200 -0.089 0.000 0.769 221 S HN 1.023 nan 8.310 nan 0.000 0.533 222 Q N -0.064 119.676 119.800 -0.100 0.000 2.487 222 Q HA -0.147 4.193 4.340 -0.000 0.000 0.279 222 Q C 0.578 176.489 176.000 -0.148 0.000 1.228 222 Q CA 0.294 56.034 55.803 -0.105 0.000 0.873 222 Q CB -2.259 26.443 28.738 -0.060 0.000 1.260 222 Q HN 1.178 nan 8.270 nan 0.000 0.471 223 G N 0.700 109.366 108.800 -0.222 0.000 2.295 223 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.287 223 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.287 223 G C -0.191 174.603 174.900 -0.176 0.000 1.055 223 G CA 0.575 45.520 45.100 -0.257 0.000 0.922 223 G HN 0.356 nan 8.290 nan 0.000 0.503 224 Q N -0.299 119.415 119.800 -0.144 0.000 2.262 224 Q HA 0.534 4.874 4.340 -0.000 0.000 0.272 224 Q C 0.844 176.778 176.000 -0.110 0.000 1.076 224 Q CA 0.047 55.785 55.803 -0.110 0.000 0.905 224 Q CB 0.261 28.948 28.738 -0.086 0.000 1.182 224 Q HN 0.522 nan 8.270 nan 0.000 0.390 225 L N 3.052 124.212 121.223 -0.106 0.000 2.439 225 L HA 0.257 4.596 4.340 -0.000 0.000 0.259 225 L C 0.570 177.393 176.870 -0.079 0.000 1.129 225 L CA -1.003 53.776 54.840 -0.101 0.000 0.803 225 L CB 0.787 42.776 42.059 -0.116 0.000 1.161 225 L HN 0.569 nan 8.230 nan 0.000 0.462 226 Q N 1.371 121.130 119.800 -0.069 0.000 2.300 226 Q HA 0.152 4.492 4.340 -0.000 0.000 0.280 226 Q C -2.166 173.801 176.000 -0.055 0.000 1.033 226 Q CA -1.496 54.275 55.803 -0.053 0.000 0.903 226 Q CB 0.113 28.826 28.738 -0.042 0.000 1.195 226 Q HN 0.231 nan 8.270 nan 0.000 0.386 227 P HA 0.029 nan 4.420 nan 0.000 0.264 227 P C 0.657 177.931 177.300 -0.044 0.000 1.193 227 P CA 0.889 63.961 63.100 -0.046 0.000 0.763 227 P CB 0.487 32.164 31.700 -0.037 0.000 0.810 228 G N 2.007 110.776 108.800 -0.051 0.000 2.217 228 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.246 228 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.246 228 G C 0.532 175.396 174.900 -0.060 0.000 0.990 228 G CA -0.011 45.060 45.100 -0.048 0.000 0.627 228 G HN 0.843 nan 8.290 nan 0.000 0.522 229 A N 0.455 123.233 122.820 -0.069 0.000 2.448 229 A HA 0.660 4.980 4.320 -0.000 0.000 0.239 229 A C 0.839 178.340 177.584 -0.139 0.000 1.080 229 A CA 1.164 53.152 52.037 -0.083 0.000 0.779 229 A CB 0.143 19.094 19.000 -0.082 0.000 1.026 229 A HN 1.478 nan 8.150 nan 0.000 0.499 230 R N 0.395 120.786 120.500 -0.181 0.000 2.651 230 R HA 0.694 5.034 4.340 -0.000 0.000 0.278 230 R C -1.835 174.197 176.300 -0.446 0.000 1.010 230 R CA -0.706 55.185 56.100 -0.349 0.000 0.896 230 R CB 1.168 31.199 30.300 -0.448 0.000 1.211 230 R HN 0.471 nan 8.270 nan 0.000 0.456 231 I N 2.782 123.039 120.570 -0.521 0.000 2.354 231 I HA 0.366 4.536 4.170 -0.000 0.000 0.292 231 I C -0.794 174.953 176.117 -0.617 0.000 0.989 231 I CA -0.792 60.235 61.300 -0.455 0.000 1.188 231 I CB 1.042 38.823 38.000 -0.366 0.000 1.342 231 I HN 0.432 nan 8.210 nan 0.000 0.457 232 F N 3.365 123.166 119.950 -0.248 0.000 2.470 232 F HA 0.411 4.939 4.527 0.001 0.000 0.329 232 F C 0.950 176.562 175.800 -0.313 0.000 1.072 232 F CA -0.495 57.355 58.000 -0.251 0.000 0.989 232 F CB 1.653 40.544 39.000 -0.183 0.000 1.193 232 F HN 0.427 nan 8.300 nan 0.000 0.481 233 S N 0.806 116.467 115.700 -0.066 0.000 2.655 233 S HA 0.267 4.737 4.470 -0.000 0.000 0.265 233 S C 0.790 175.341 174.600 -0.081 0.000 1.240 233 S CA -0.514 57.641 58.200 -0.076 0.000 0.986 233 S CB 0.393 63.703 63.200 0.183 0.000 0.985 233 S HN 0.463 nan 8.310 nan 0.000 0.562 234 F N 1.807 121.749 119.950 -0.014 0.000 2.171 234 F HA -0.054 4.472 4.527 -0.002 0.000 0.300 234 F C 2.090 177.857 175.800 -0.056 0.000 1.090 234 F CA 1.722 59.671 58.000 -0.085 0.000 1.293 234 F CB -0.567 38.350 39.000 -0.138 0.000 1.013 234 F HN 0.701 nan 8.300 nan 0.000 0.486 235 D N -1.055 119.442 120.400 0.161 0.000 2.324 235 D HA 0.140 4.780 4.640 -0.000 0.000 0.235 235 D C 1.707 178.040 176.300 0.054 0.000 1.095 235 D CA 0.798 54.850 54.000 0.086 0.000 0.871 235 D CB -0.426 40.415 40.800 0.069 0.000 0.906 235 D HN 0.328 nan 8.370 nan 0.000 0.522 236 G N -0.017 108.813 108.800 0.050 0.000 2.157 236 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.239 236 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.239 236 G C 0.163 175.164 174.900 0.167 0.000 0.982 236 G CA -0.235 44.879 45.100 0.023 0.000 0.650 236 G HN 0.464 nan 8.290 nan 0.000 0.527 237 R N 0.483 121.099 120.500 0.192 0.000 2.404 237 R HA 0.427 4.767 4.340 -0.000 0.000 0.291 237 R C -0.660 175.722 176.300 0.138 0.000 1.025 237 R CA -0.695 55.523 56.100 0.195 0.000 0.991 237 R CB 0.916 31.284 30.300 0.114 0.000 1.053 237 R HN 0.165 nan 8.270 nan 0.000 0.479 238 D N 2.861 123.301 120.400 0.068 0.000 2.336 238 D HA -0.008 4.632 4.640 -0.000 0.000 0.249 238 D C 1.329 177.472 176.300 -0.262 0.000 1.213 238 D CA -0.191 53.640 54.000 -0.281 0.000 0.870 238 D CB 1.425 42.090 40.800 -0.225 0.000 1.076 238 D HN 0.382 nan 8.370 nan 0.000 0.483 239 V N 3.266 122.837 119.914 -0.573 0.000 2.469 239 V HA -0.222 3.898 4.120 -0.000 0.000 0.251 239 V C 2.203 178.111 176.094 -0.309 0.000 1.064 239 V CA 1.064 62.876 62.300 -0.814 0.000 1.066 239 V CB -0.719 30.353 31.823 -1.253 0.000 0.667 239 V HN 0.558 nan 8.190 nan 0.000 0.461 240 L N -0.733 120.336 121.223 -0.256 0.000 2.109 240 L HA -0.035 4.304 4.340 -0.000 0.000 0.207 240 L C 2.916 179.763 176.870 -0.038 0.000 1.086 240 L CA 1.646 56.403 54.840 -0.138 0.000 0.760 240 L CB -0.409 41.551 42.059 -0.164 0.000 0.910 240 L HN 0.290 nan 8.230 nan 0.000 0.437 241 R N -1.847 118.643 120.500 -0.018 0.000 2.173 241 R HA 0.069 4.409 4.340 -0.000 0.000 0.208 241 R C 0.937 177.310 176.300 0.123 0.000 1.035 241 R CA 0.251 56.374 56.100 0.039 0.000 1.004 241 R CB -0.342 29.974 30.300 0.027 0.000 0.917 241 R HN 0.201 nan 8.270 nan 0.000 0.462 242 H N 2.033 121.184 119.070 0.135 0.000 2.580 242 H HA 0.116 4.671 4.556 -0.001 0.000 0.322 242 H C -1.655 173.827 175.328 0.257 0.000 1.082 242 H CA -1.985 54.205 56.048 0.236 0.000 1.383 242 H CB 1.755 31.764 29.762 0.411 0.000 1.450 242 H HN -0.089 nan 8.280 nan 0.000 0.505 243 P HA -0.048 nan 4.420 nan 0.000 0.234 243 P C 0.866 178.153 177.300 -0.022 0.000 1.167 243 P CA 0.605 63.646 63.100 -0.098 0.000 0.763 243 P CB 0.116 31.695 31.700 -0.202 0.000 0.835 244 A N -1.160 121.717 122.820 0.096 0.000 2.119 244 A HA -0.073 4.247 4.320 -0.000 0.000 0.217 244 A C 0.957 178.331 177.584 -0.351 0.000 1.153 244 A CA 0.382 52.330 52.037 -0.148 0.000 0.692 244 A CB -0.794 18.006 19.000 -0.333 0.000 0.799 244 A HN 0.230 nan 8.150 nan 0.000 0.458 245 W N -0.295 121.080 121.300 0.124 0.000 2.406 245 W HA 0.334 4.993 4.660 -0.002 0.000 0.308 245 W C -2.433 174.110 176.519 0.041 0.000 0.965 245 W CA -1.988 55.400 57.345 0.072 0.000 1.589 245 W CB 0.442 29.934 29.460 0.053 0.000 1.417 245 W HN 0.214 nan 8.180 nan 0.000 0.415 246 P HA -0.176 nan 4.420 nan 0.000 0.215 246 P C 0.458 177.829 177.300 0.118 0.000 1.153 246 P CA 1.867 65.033 63.100 0.111 0.000 0.853 246 P CB 0.360 32.106 31.700 0.077 0.000 0.788 247 Q N 0.466 120.359 119.800 0.156 0.000 2.331 247 Q HA 0.152 4.492 4.340 -0.000 0.000 0.257 247 Q C -0.023 175.989 176.000 0.020 0.000 0.957 247 Q CA -0.273 55.598 55.803 0.113 0.000 0.923 247 Q CB 1.005 29.912 28.738 0.282 0.000 1.212 247 Q HN 0.096 nan 8.270 nan 0.000 0.443 248 K N 1.890 122.250 120.400 -0.066 0.000 3.006 248 K HA 0.282 4.602 4.320 -0.000 0.000 0.262 248 K C -0.388 176.058 176.600 -0.256 0.000 1.289 248 K CA -0.118 56.094 56.287 -0.125 0.000 1.245 248 K CB -0.030 32.413 32.500 -0.095 0.000 1.614 248 K HN 0.300 nan 8.250 nan 0.000 0.322 249 S N -0.126 115.318 115.700 -0.427 0.000 2.548 249 S HA 0.552 5.022 4.470 -0.000 0.000 0.286 249 S C -0.561 173.718 174.600 -0.534 0.000 1.098 249 S CA -0.748 57.059 58.200 -0.655 0.000 0.930 249 S CB 2.318 64.692 63.200 -1.376 0.000 1.070 249 S HN 0.054 nan 8.310 nan 0.000 0.480 250 V N 1.994 121.715 119.914 -0.322 0.000 2.495 250 V HA 0.431 4.551 4.120 -0.000 0.000 0.298 250 V C -0.778 175.354 176.094 0.063 0.000 1.031 250 V CA -0.852 61.398 62.300 -0.082 0.000 0.871 250 V CB 1.039 32.881 31.823 0.031 0.000 0.988 250 V HN 0.909 nan 8.190 nan 0.000 0.432 251 W N 3.413 124.808 121.300 0.159 0.000 2.184 251 W HA 0.453 5.112 4.660 -0.000 0.000 0.338 251 W C 1.072 177.679 176.519 0.146 0.000 1.257 251 W CA 0.258 57.677 57.345 0.123 0.000 1.243 251 W CB 0.651 30.094 29.460 -0.028 0.000 1.122 251 W HN 0.971 nan 8.180 nan 0.000 0.585 252 H N -2.002 117.400 119.070 0.553 0.000 3.420 252 H HA 0.175 4.731 4.556 -0.000 0.000 0.226 252 H C 1.327 176.946 175.328 0.484 0.000 0.994 252 H CA -0.297 55.984 56.048 0.388 0.000 1.031 252 H CB -0.334 29.628 29.762 0.334 0.000 1.190 252 H HN 0.597 nan 8.280 nan 0.000 0.686 253 G N 1.002 110.188 108.800 0.644 0.000 2.341 253 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.292 253 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.292 253 G C -0.231 174.964 174.900 0.491 0.000 1.021 253 G CA 0.878 46.366 45.100 0.647 0.000 0.905 253 G HN 0.788 nan 8.290 nan 0.000 0.508 254 S N -0.737 115.321 115.700 0.596 0.000 2.651 254 S HA 0.664 5.134 4.470 -0.000 0.000 0.279 254 S C -0.358 174.396 174.600 0.257 0.000 1.148 254 S CA -0.423 57.977 58.200 0.333 0.000 0.837 254 S CB 2.129 65.471 63.200 0.237 0.000 1.138 254 S HN 0.595 nan 8.310 nan 0.000 0.478 255 D N -0.056 120.426 120.400 0.136 0.000 2.478 255 D HA 0.390 5.030 4.640 -0.000 0.000 0.269 255 D C -2.307 174.034 176.300 0.068 0.000 1.232 255 D CA -1.865 52.193 54.000 0.097 0.000 1.059 255 D CB -0.554 40.280 40.800 0.058 0.000 1.104 255 D HN 0.125 nan 8.370 nan 0.000 0.566 256 P HA 0.042 nan 4.420 nan 0.000 0.230 256 P C 0.631 177.994 177.300 0.105 0.000 1.158 256 P CA 0.854 63.975 63.100 0.035 0.000 0.769 256 P CB 0.186 31.891 31.700 0.009 0.000 0.807 257 S N -1.730 114.025 115.700 0.091 0.000 2.524 257 S HA 0.258 4.727 4.470 -0.000 0.000 0.216 257 S C 1.574 176.191 174.600 0.028 0.000 0.987 257 S CA 0.664 58.897 58.200 0.056 0.000 0.909 257 S CB -0.451 62.720 63.200 -0.048 0.000 0.781 257 S HN 0.302 nan 8.310 nan 0.000 0.521 258 G N 1.967 110.837 108.800 0.117 0.000 2.132 258 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.228 258 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.228 258 G C -0.069 174.823 174.900 -0.014 0.000 1.000 258 G CA -0.451 44.650 45.100 0.002 0.000 0.693 258 G HN 0.400 nan 8.290 nan 0.000 0.515 259 R N 0.429 120.935 120.500 0.010 0.000 2.404 259 R HA 0.483 4.822 4.340 -0.000 0.000 0.291 259 R C 1.281 177.614 176.300 0.055 0.000 1.025 259 R CA -0.632 55.479 56.100 0.018 0.000 0.991 259 R CB 0.765 31.060 30.300 -0.008 0.000 1.053 259 R HN 0.568 nan 8.270 nan 0.000 0.479 260 R N 2.571 123.109 120.500 0.064 0.000 2.694 260 R HA 0.117 4.457 4.340 -0.000 0.000 0.268 260 R C -0.724 175.541 176.300 -0.058 0.000 1.061 260 R CA -0.033 56.107 56.100 0.067 0.000 1.133 260 R CB 0.359 30.729 30.300 0.117 0.000 1.020 260 R HN 0.455 nan 8.270 nan 0.000 0.475 261 L N 4.108 125.237 121.223 -0.157 0.000 2.337 261 L HA 0.244 4.584 4.340 -0.000 0.000 0.269 261 L C 0.935 177.400 176.870 -0.674 0.000 1.018 261 L CA -0.543 54.149 54.840 -0.247 0.000 0.876 261 L CB 1.334 43.338 42.059 -0.092 0.000 1.236 261 L HN 0.815 nan 8.230 nan 0.000 0.436 262 M N 0.243 119.453 119.600 -0.651 0.000 2.346 262 M HA -0.135 4.345 4.480 -0.000 0.000 0.263 262 M C 1.542 177.529 176.300 -0.522 0.000 1.064 262 M CA 1.761 56.571 55.300 -0.817 0.000 1.083 262 M CB -0.080 32.337 32.600 -0.306 0.000 1.399 262 M HN 0.485 nan 8.290 nan 0.000 0.435 263 E N -1.387 118.621 120.200 -0.320 0.000 2.474 263 E HA 0.076 4.426 4.350 -0.000 0.000 0.194 263 E C 0.350 176.866 176.600 -0.139 0.000 1.041 263 E CA 0.092 56.393 56.400 -0.165 0.000 0.874 263 E CB 0.437 30.080 29.700 -0.095 0.000 0.914 263 E HN 0.140 nan 8.360 nan 0.000 0.498 264 S N 0.403 115.979 115.700 -0.206 0.000 2.399 264 S HA 0.114 4.584 4.470 -0.000 0.000 0.198 264 S C -0.987 173.567 174.600 -0.076 0.000 1.294 264 S CA -0.567 57.579 58.200 -0.090 0.000 1.237 264 S CB -0.022 63.175 63.200 -0.004 0.000 1.286 264 S HN 0.307 nan 8.310 nan 0.000 0.404 265 Y N -1.487 118.593 120.300 -0.367 0.000 2.720 265 Y HA 0.378 4.928 4.550 -0.000 0.000 0.264 265 Y C 0.257 175.314 175.900 -1.404 0.000 0.989 265 Y CA -2.432 55.149 58.100 -0.866 0.000 1.100 265 Y CB -1.917 36.215 38.460 -0.547 0.000 1.196 265 Y HN 0.185 nan 8.280 nan 0.000 0.631 266 c N 2.481 120.663 118.600 -0.696 0.000 3.989 266 c HA -0.265 4.305 4.570 -0.000 0.000 0.297 266 c C 0.870 174.674 174.090 -0.476 0.000 1.435 266 c CA 1.314 57.300 56.329 -0.571 0.000 2.040 266 c CB -2.678 39.432 42.510 -0.666 0.000 1.308 266 c HN 0.813 nan 8.230 nan 0.000 0.704 267 E N -1.948 118.073 120.200 -0.297 0.000 2.252 267 E HA -0.277 4.073 4.350 -0.000 0.000 0.218 267 E C 0.623 176.942 176.600 -0.469 0.000 1.253 267 E CA 0.815 57.075 56.400 -0.234 0.000 0.705 267 E CB -1.520 28.096 29.700 -0.140 0.000 1.172 267 E HN 0.959 nan 8.360 nan 0.000 0.369 268 T N -1.245 112.696 114.554 -1.022 0.000 4.131 268 T HA -0.216 4.134 4.350 -0.000 0.000 0.347 268 T C -0.150 174.211 174.700 -0.566 0.000 0.755 268 T CA 1.465 62.906 62.100 -1.098 0.000 1.936 268 T CB -1.785 66.672 68.868 -0.685 0.000 1.861 268 T HN 0.606 nan 8.240 nan 0.000 0.863 269 W N -1.114 119.993 121.300 -0.321 0.000 5.563 269 W HA -0.238 4.422 4.660 0.001 0.000 0.396 269 W C 0.864 177.277 176.519 -0.175 0.000 1.519 269 W CA 0.504 57.700 57.345 -0.248 0.000 0.953 269 W CB -2.002 27.327 29.460 -0.218 0.000 2.691 269 W HN 0.495 nan 8.180 nan 0.000 1.444 270 R N -0.757 119.681 120.500 -0.103 0.000 2.572 270 R HA 0.263 4.603 4.340 -0.000 0.000 0.370 270 R C 0.392 176.660 176.300 -0.053 0.000 1.005 270 R CA 0.348 56.413 56.100 -0.059 0.000 1.146 270 R CB 1.458 31.710 30.300 -0.079 0.000 1.390 270 R HN 0.008 nan 8.270 nan 0.000 0.553 271 T N 0.129 114.643 114.554 -0.066 0.000 3.012 271 T HA 0.116 4.466 4.350 -0.000 0.000 0.330 271 T C -0.861 173.825 174.700 -0.024 0.000 1.321 271 T CA -0.638 61.439 62.100 -0.039 0.000 1.067 271 T CB 1.563 70.403 68.868 -0.047 0.000 1.235 271 T HN 0.349 nan 8.240 nan 0.000 0.479 272 E N 1.633 121.846 120.200 0.022 0.000 2.651 272 E HA 0.247 4.597 4.350 -0.000 0.000 0.208 272 E C 0.297 176.981 176.600 0.140 0.000 0.997 272 E CA -0.535 55.901 56.400 0.060 0.000 1.020 272 E CB 0.637 30.361 29.700 0.040 0.000 1.052 272 E HN 0.399 nan 8.360 nan 0.000 0.465 273 T N 0.645 115.254 114.554 0.092 0.000 2.916 273 T HA 0.004 4.354 4.350 -0.000 0.000 0.303 273 T C 1.203 175.962 174.700 0.097 0.000 1.025 273 T CA 0.379 62.532 62.100 0.089 0.000 1.142 273 T CB 1.150 70.040 68.868 0.036 0.000 0.947 273 T HN 0.200 nan 8.240 nan 0.000 0.544 274 T N 3.981 118.570 114.554 0.059 0.000 2.759 274 T HA -0.056 4.294 4.350 -0.000 0.000 0.269 274 T C 2.131 176.855 174.700 0.041 0.000 1.042 274 T CA 1.415 63.536 62.100 0.035 0.000 1.140 274 T CB -0.623 68.194 68.868 -0.084 0.000 0.864 274 T HN 0.791 nan 8.240 nan 0.000 0.455 275 G N 1.342 110.156 108.800 0.023 0.000 2.422 275 G HA2 0.264 4.224 3.960 -0.000 0.000 0.218 275 G HA3 0.264 4.224 3.960 -0.000 0.000 0.218 275 G C 0.627 175.542 174.900 0.025 0.000 1.140 275 G CA 0.443 45.554 45.100 0.019 0.000 0.775 275 G HN 0.745 nan 8.290 nan 0.000 0.545 276 A N -0.091 122.743 122.820 0.023 0.000 2.286 276 A HA 0.665 4.985 4.320 -0.000 0.000 0.286 276 A C 0.559 178.164 177.584 0.034 0.000 1.097 276 A CA 0.394 52.436 52.037 0.008 0.000 0.821 276 A CB 0.532 19.518 19.000 -0.024 0.000 1.076 276 A HN 0.544 nan 8.150 nan 0.000 0.490 277 T N -1.744 112.825 114.554 0.025 0.000 2.930 277 T HA 0.789 5.139 4.350 -0.000 0.000 0.290 277 T C -0.115 174.612 174.700 0.044 0.000 1.052 277 T CA -0.175 61.975 62.100 0.083 0.000 1.017 277 T CB 1.911 70.835 68.868 0.093 0.000 1.137 277 T HN 1.539 nan 8.240 nan 0.000 0.511 278 G N 0.325 109.248 108.800 0.203 0.000 2.719 278 G HA2 0.507 4.467 3.960 -0.000 0.000 0.298 278 G HA3 0.507 4.467 3.960 -0.000 0.000 0.298 278 G C -1.234 173.938 174.900 0.452 0.000 1.433 278 G CA -0.773 44.454 45.100 0.212 0.000 1.034 278 G HN 0.742 nan 8.290 nan 0.000 0.517 279 Q N 0.261 120.250 119.800 0.316 0.000 2.313 279 Q HA 0.625 4.965 4.340 -0.000 0.000 0.266 279 Q C 0.133 176.128 176.000 -0.008 0.000 0.989 279 Q CA 0.549 56.460 55.803 0.180 0.000 0.890 279 Q CB 1.162 30.005 28.738 0.175 0.000 1.200 279 Q HN 0.936 nan 8.270 nan 0.000 0.396 280 A N 2.475 125.264 122.820 -0.052 0.000 2.569 280 A HA 0.830 5.150 4.320 -0.000 0.000 0.290 280 A C -1.244 176.345 177.584 0.009 0.000 1.136 280 A CA -0.566 51.397 52.037 -0.123 0.000 0.710 280 A CB 2.152 21.140 19.000 -0.019 0.000 1.303 280 A HN 0.575 nan 8.150 nan 0.000 0.413 281 S N -0.504 115.229 115.700 0.055 0.000 2.536 281 S HA 0.636 5.106 4.470 -0.000 0.000 0.287 281 S C -0.363 174.185 174.600 -0.088 0.000 1.101 281 S CA -0.028 58.227 58.200 0.092 0.000 0.950 281 S CB 1.509 64.846 63.200 0.228 0.000 1.056 281 S HN 1.568 nan 8.310 nan 0.000 0.481 282 S N 3.577 119.223 115.700 -0.090 0.000 2.523 282 S HA 0.318 4.788 4.470 -0.000 0.000 0.275 282 S C 0.861 175.391 174.600 -0.116 0.000 1.281 282 S CA -0.641 57.475 58.200 -0.139 0.000 1.050 282 S CB 0.605 63.744 63.200 -0.102 0.000 0.937 282 S HN 0.688 nan 8.310 nan 0.000 0.492 283 L N 5.567 126.703 121.223 -0.145 0.000 2.341 283 L HA 0.300 4.640 4.340 -0.000 0.000 0.214 283 L C 1.854 178.653 176.870 -0.118 0.000 1.115 283 L CA 1.225 55.983 54.840 -0.137 0.000 0.820 283 L CB -0.639 41.317 42.059 -0.172 0.000 0.944 283 L HN 0.831 nan 8.230 nan 0.000 0.452 284 L N -0.898 120.263 121.223 -0.105 0.000 2.349 284 L HA -0.194 4.146 4.340 -0.000 0.000 0.220 284 L C 2.495 179.322 176.870 -0.073 0.000 1.130 284 L CA 1.267 56.056 54.840 -0.084 0.000 0.791 284 L CB -0.640 41.377 42.059 -0.071 0.000 0.918 284 L HN 0.448 nan 8.230 nan 0.000 0.444 285 S N -0.964 114.693 115.700 -0.072 0.000 2.436 285 S HA 0.054 4.524 4.470 -0.000 0.000 0.228 285 S C 1.692 176.252 174.600 -0.066 0.000 1.014 285 S CA 0.626 58.790 58.200 -0.060 0.000 0.950 285 S CB 0.231 63.400 63.200 -0.051 0.000 0.784 285 S HN 0.512 nan 8.310 nan 0.000 0.504 286 G N 1.743 110.494 108.800 -0.081 0.000 2.176 286 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.232 286 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.232 286 G C 0.023 174.867 174.900 -0.093 0.000 0.986 286 G CA -0.043 45.004 45.100 -0.089 0.000 0.643 286 G HN 0.942 nan 8.290 nan 0.000 0.522 287 R N -0.126 120.323 120.500 -0.085 0.000 2.599 287 R HA 0.760 5.100 4.340 -0.000 0.000 0.295 287 R C 0.806 177.060 176.300 -0.076 0.000 0.963 287 R CA -1.042 55.005 56.100 -0.088 0.000 0.883 287 R CB 1.172 31.428 30.300 -0.074 0.000 1.171 287 R HN 0.081 nan 8.270 nan 0.000 0.450 288 L N 2.084 123.251 121.223 -0.093 0.000 2.313 288 L HA 0.086 4.426 4.340 -0.000 0.000 0.214 288 L C 1.134 178.005 176.870 0.002 0.000 1.119 288 L CA 0.818 55.633 54.840 -0.041 0.000 0.809 288 L CB -0.021 41.982 42.059 -0.094 0.000 0.933 288 L HN 0.603 nan 8.230 nan 0.000 0.449 289 L N -0.509 120.653 121.223 -0.102 0.000 3.062 289 L HA 0.232 4.572 4.340 -0.000 0.000 0.255 289 L C 0.546 177.372 176.870 -0.074 0.000 1.274 289 L CA -0.223 54.472 54.840 -0.242 0.000 1.047 289 L CB 0.244 42.159 42.059 -0.240 0.000 1.402 289 L HN 0.119 nan 8.230 nan 0.000 0.550 290 E N 1.013 121.246 120.200 0.056 0.000 2.418 290 E HA 0.019 4.369 4.350 -0.000 0.000 0.261 290 E C -0.103 176.624 176.600 0.211 0.000 1.070 290 E CA -0.070 56.386 56.400 0.094 0.000 0.931 290 E CB 0.656 30.398 29.700 0.070 0.000 0.954 290 E HN 0.138 nan 8.360 nan 0.000 0.439 291 Q N 3.073 122.962 119.800 0.148 0.000 2.636 291 Q HA 0.218 4.558 4.340 -0.000 0.000 0.233 291 Q C -0.970 175.110 176.000 0.133 0.000 1.143 291 Q CA -0.149 55.758 55.803 0.174 0.000 0.969 291 Q CB 0.714 29.526 28.738 0.123 0.000 1.185 291 Q HN 0.152 nan 8.270 nan 0.000 0.546 292 K N 0.862 121.345 120.400 0.139 0.000 2.292 292 K HA 0.597 4.917 4.320 -0.000 0.000 0.257 292 K C -0.613 176.065 176.600 0.130 0.000 0.940 292 K CA -0.625 55.725 56.287 0.104 0.000 0.811 292 K CB 2.418 34.961 32.500 0.071 0.000 1.120 292 K HN 0.323 nan 8.250 nan 0.000 0.428 293 A N 2.221 125.115 122.820 0.125 0.000 2.279 293 A HA 0.594 4.914 4.320 -0.000 0.000 0.306 293 A C -0.194 177.497 177.584 0.178 0.000 1.300 293 A CA -0.410 51.716 52.037 0.147 0.000 0.925 293 A CB 0.142 19.205 19.000 0.105 0.000 1.152 293 A HN 0.696 nan 8.150 nan 0.000 0.544 294 A N 2.336 125.320 122.820 0.273 0.000 2.340 294 A HA 0.713 5.033 4.320 -0.000 0.000 0.331 294 A C 0.535 178.321 177.584 0.337 0.000 1.140 294 A CA -0.303 51.914 52.037 0.300 0.000 0.801 294 A CB 0.813 20.028 19.000 0.359 0.000 1.234 294 A HN 1.260 nan 8.150 nan 0.000 0.469 295 S N 0.253 116.102 115.700 0.249 0.000 2.537 295 S HA 0.027 4.497 4.470 -0.000 0.000 0.286 295 S C 1.147 175.947 174.600 0.333 0.000 1.299 295 S CA -0.297 58.038 58.200 0.224 0.000 1.067 295 S CB -0.292 63.009 63.200 0.168 0.000 0.864 295 S HN 0.720 nan 8.310 nan 0.000 0.494 296 c N 4.358 123.114 118.600 0.260 0.000 2.430 296 c HA -0.018 4.552 4.570 -0.000 0.000 0.288 296 c C 1.494 175.728 174.090 0.240 0.000 1.448 296 c CA 0.097 56.556 56.329 0.216 0.000 1.784 296 c CB -1.780 40.738 42.510 0.013 0.000 1.776 296 c HN 0.878 nan 8.230 nan 0.000 0.547 297 H N 2.225 121.369 119.070 0.123 0.000 2.855 297 H HA 0.270 4.827 4.556 0.000 0.000 0.238 297 H C -0.572 174.783 175.328 0.044 0.000 1.847 297 H CA 0.534 56.629 56.048 0.078 0.000 1.368 297 H CB -0.734 29.058 29.762 0.051 0.000 1.758 297 H HN 0.461 nan 8.280 nan 0.000 0.546 298 N N 1.209 119.884 118.700 -0.041 0.000 2.446 298 N HA 0.062 4.801 4.740 -0.000 0.000 0.272 298 N C -1.273 174.074 175.510 -0.272 0.000 1.127 298 N CA -0.537 52.338 53.050 -0.292 0.000 0.896 298 N CB 2.372 40.377 38.487 -0.804 0.000 1.658 298 N HN 0.157 nan 8.380 nan 0.000 0.483 299 S N 1.846 117.413 115.700 -0.221 0.000 2.423 299 S HA 0.505 4.975 4.470 -0.000 0.000 0.317 299 S C -0.961 173.720 174.600 0.135 0.000 1.065 299 S CA -0.446 57.756 58.200 0.005 0.000 1.111 299 S CB -0.076 63.147 63.200 0.038 0.000 0.968 299 S HN 0.287 nan 8.310 nan 0.000 0.474 300 Y N 1.043 121.355 120.300 0.020 0.000 2.659 300 Y HA 0.561 5.110 4.550 -0.000 0.000 0.333 300 Y C 0.494 176.434 175.900 0.066 0.000 1.064 300 Y CA -2.080 55.916 58.100 -0.174 0.000 1.141 300 Y CB 0.513 38.445 38.460 -0.879 0.000 1.316 300 Y HN 0.394 nan 8.280 nan 0.000 0.509 301 I N 1.344 122.031 120.570 0.196 0.000 2.575 301 I HA 0.278 4.448 4.170 -0.000 0.000 0.285 301 I C -0.577 175.660 176.117 0.200 0.000 1.085 301 I CA -0.287 61.117 61.300 0.173 0.000 1.403 301 I CB 0.450 38.401 38.000 -0.082 0.000 1.409 301 I HN 0.046 nan 8.210 nan 0.000 0.557 302 V N 7.051 127.098 119.914 0.222 0.000 2.531 302 V HA 0.427 4.547 4.120 -0.000 0.000 0.301 302 V C 0.005 176.186 176.094 0.144 0.000 1.034 302 V CA -0.593 61.838 62.300 0.219 0.000 0.865 302 V CB 1.739 33.695 31.823 0.222 0.000 0.995 302 V HN 0.471 nan 8.190 nan 0.000 0.424 303 L N 3.346 124.653 121.223 0.139 0.000 2.375 303 L HA 0.673 5.013 4.340 -0.000 0.000 0.268 303 L C -0.584 176.407 176.870 0.202 0.000 1.058 303 L CA -0.404 54.477 54.840 0.067 0.000 0.803 303 L CB 1.766 43.758 42.059 -0.112 0.000 1.212 303 L HN 0.570 nan 8.230 nan 0.000 0.451 304 c N 2.265 120.978 118.600 0.188 0.000 2.455 304 c HA 0.658 5.228 4.570 -0.000 0.000 0.320 304 c C -0.244 174.091 174.090 0.408 0.000 1.226 304 c CA -0.644 55.895 56.329 0.350 0.000 1.569 304 c CB 1.283 44.064 42.510 0.450 0.000 2.200 304 c HN 0.561 nan 8.230 nan 0.000 0.491 305 I N 1.996 122.814 120.570 0.413 0.000 2.509 305 I HA 0.409 4.579 4.170 -0.000 0.000 0.293 305 I C 0.004 176.144 176.117 0.038 0.000 1.020 305 I CA -0.226 61.242 61.300 0.280 0.000 1.088 305 I CB 1.333 39.514 38.000 0.300 0.000 1.267 305 I HN 0.783 nan 8.210 nan 0.000 0.430 306 E N 5.220 125.262 120.200 -0.262 0.000 2.299 306 E HA 0.027 4.377 4.350 -0.000 0.000 0.272 306 E C 0.345 176.727 176.600 -0.364 0.000 1.043 306 E CA -0.163 55.802 56.400 -0.725 0.000 0.895 306 E CB 0.537 29.807 29.700 -0.717 0.000 1.011 306 E HN 0.674 nan 8.360 nan 0.000 0.432 307 N N 2.666 121.181 118.700 -0.307 0.000 2.521 307 N HA -0.086 4.654 4.740 -0.000 0.000 0.188 307 N C -0.787 174.580 175.510 -0.239 0.000 1.146 307 N CA 0.446 53.332 53.050 -0.273 0.000 0.893 307 N CB 0.236 38.606 38.487 -0.195 0.000 0.975 307 N HN 0.278 nan 8.380 nan 0.000 0.451 308 S N -1.771 113.816 115.700 -0.190 0.000 2.597 308 S HA 0.404 4.874 4.470 -0.000 0.000 0.274 308 S C -1.528 173.052 174.600 -0.033 0.000 1.132 308 S CA -1.229 56.909 58.200 -0.103 0.000 0.835 308 S CB 0.203 63.350 63.200 -0.088 0.000 1.092 308 S HN 0.070 nan 8.310 nan 0.000 0.457 309 F N 2.652 122.533 119.950 -0.116 0.000 2.410 309 F HA 0.829 5.355 4.527 -0.001 0.000 0.349 309 F C -0.210 175.560 175.800 -0.050 0.000 1.117 309 F CA -0.267 57.684 58.000 -0.083 0.000 1.104 309 F CB 0.813 39.770 39.000 -0.071 0.000 1.122 309 F HN 0.773 nan 8.300 nan 0.000 0.483 310 M N 0.000 119.157 119.600 -0.738 0.000 2.572 310 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 310 M CA 0.000 54.984 55.300 -0.526 0.000 0.988 310 M CB 0.000 32.457 32.600 -0.239 0.000 1.302 310 M HN 0.000 nan 8.290 nan 0.000 0.411