REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1kkm_1_B DATA FIRST_RESID 135 DATA SEQUENCE ERRSMHGVLV DIYGLGVLIT GDSGVGKSET ALELVQRGHR LIADDRVDVY DATA SEQUENCE QQDEQTIVGA APPILSHLLE IRGLGIIDVM NLFGAGAVRE DTTISLIVHL DATA SEQUENCE ENWTPDKTFD RLGSGEQTQL IFDVPVPKIT VPVKVGRNLA IIIEVAAMNF DATA SEQUENCE RAKSMGYDAT KTFEKNLNHL IEHNEET 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 135 E HA 0.000 nan 4.350 nan 0.000 0.291 135 E C 0.000 176.577 176.600 -0.038 0.000 1.382 135 E CA 0.000 56.335 56.400 -0.108 0.000 0.976 135 E CB 0.000 29.617 29.700 -0.139 0.000 0.812 136 R N 0.743 121.302 120.500 0.098 0.000 2.229 136 R HA 0.792 5.132 4.340 0.000 0.000 0.328 136 R C 0.649 177.113 176.300 0.273 0.000 1.009 136 R CA -0.124 56.117 56.100 0.234 0.000 0.864 136 R CB 1.343 31.752 30.300 0.181 0.000 1.085 136 R HN 0.742 nan 8.270 nan 0.000 0.453 137 R N 1.087 121.826 120.500 0.399 0.000 2.598 137 R HA 0.452 4.792 4.340 0.000 0.000 0.279 137 R C -0.411 175.966 176.300 0.127 0.000 0.984 137 R CA -0.672 55.563 56.100 0.226 0.000 0.999 137 R CB 1.242 31.623 30.300 0.135 0.000 1.114 137 R HN 0.639 nan 8.270 nan 0.000 0.493 138 S N 2.027 117.771 115.700 0.074 0.000 2.448 138 S HA 0.521 4.991 4.470 0.000 0.000 0.320 138 S C -0.254 174.369 174.600 0.038 0.000 1.071 138 S CA -0.417 57.818 58.200 0.058 0.000 1.113 138 S CB 0.539 63.773 63.200 0.056 0.000 0.972 138 S HN 0.619 nan 8.310 nan 0.000 0.465 139 M N 2.412 122.031 119.600 0.030 0.000 2.444 139 M HA 0.350 4.830 4.480 0.000 0.000 0.319 139 M C -0.279 176.073 176.300 0.086 0.000 1.183 139 M CA -0.696 54.623 55.300 0.031 0.000 1.032 139 M CB 0.892 33.483 32.600 -0.015 0.000 1.569 139 M HN 0.667 nan 8.290 nan 0.000 0.468 140 H N 0.466 119.531 119.070 -0.009 0.000 2.517 140 H HA 0.700 5.256 4.556 0.000 0.000 0.317 140 H C -0.301 175.026 175.328 -0.002 0.000 1.080 140 H CA 0.559 56.605 56.048 -0.002 0.000 1.301 140 H CB 0.519 30.283 29.762 0.003 0.000 1.425 140 H HN 0.737 nan 8.280 nan 0.000 0.471 141 G N 2.127 110.723 108.800 -0.340 0.000 2.350 141 G HA2 0.260 4.220 3.960 0.000 0.000 0.276 141 G HA3 0.260 4.220 3.960 0.000 0.000 0.276 141 G C -1.969 172.837 174.900 -0.157 0.000 1.313 141 G CA -0.205 44.701 45.100 -0.323 0.000 0.903 141 G HN 0.634 nan 8.290 nan 0.000 0.490 142 V N 0.879 120.718 119.914 -0.125 0.000 2.482 142 V HA 0.528 4.648 4.120 0.000 0.000 0.295 142 V C -0.002 176.046 176.094 -0.076 0.000 1.026 142 V CA -0.558 61.693 62.300 -0.081 0.000 0.856 142 V CB 1.529 33.306 31.823 -0.077 0.000 1.001 142 V HN 0.714 nan 8.190 nan 0.000 0.424 143 L N 5.747 126.936 121.223 -0.056 0.000 2.265 143 L HA 0.649 4.989 4.340 0.000 0.000 0.288 143 L C -0.870 175.965 176.870 -0.059 0.000 1.058 143 L CA -0.185 54.619 54.840 -0.060 0.000 0.809 143 L CB 1.508 43.541 42.059 -0.044 0.000 1.179 143 L HN 0.448 nan 8.230 nan 0.000 0.429 144 V N 2.629 122.495 119.914 -0.081 0.000 2.789 144 V HA 0.262 4.382 4.120 0.000 0.000 0.311 144 V C -0.667 175.370 176.094 -0.096 0.000 1.073 144 V CA -0.896 61.352 62.300 -0.086 0.000 0.921 144 V CB 2.257 34.012 31.823 -0.114 0.000 1.009 144 V HN 0.603 nan 8.190 nan 0.000 0.426 145 D N 4.393 124.751 120.400 -0.070 0.000 2.396 145 D HA 0.353 4.994 4.640 0.000 0.000 0.225 145 D C -0.727 175.528 176.300 -0.076 0.000 1.121 145 D CA -0.202 53.764 54.000 -0.057 0.000 0.853 145 D CB 0.658 41.447 40.800 -0.020 0.000 1.043 145 D HN 0.272 nan 8.370 nan 0.000 0.500 146 I N 5.333 125.814 120.570 -0.148 0.000 2.382 146 I HA 0.156 4.326 4.170 0.000 0.000 0.286 146 I C 0.046 176.111 176.117 -0.087 0.000 1.002 146 I CA -0.660 60.440 61.300 -0.334 0.000 1.135 146 I CB 0.660 38.289 38.000 -0.619 0.000 1.288 146 I HN 0.594 nan 8.210 nan 0.000 0.448 147 Y N 4.967 125.345 120.300 0.129 0.000 4.079 147 Y HA -0.299 4.251 4.550 0.000 0.000 0.223 147 Y C 1.575 177.510 175.900 0.058 0.000 1.155 147 Y CA 0.581 58.739 58.100 0.097 0.000 1.805 147 Y CB -1.430 37.074 38.460 0.073 0.000 1.571 147 Y HN 0.938 nan 8.280 nan 0.000 0.654 148 G N -0.661 108.234 108.800 0.157 0.000 2.195 148 G HA2 -0.310 3.650 3.960 0.000 0.000 0.246 148 G HA3 -0.310 3.650 3.960 0.000 0.000 0.246 148 G C -0.056 174.886 174.900 0.069 0.000 0.984 148 G CA 0.104 45.266 45.100 0.103 0.000 0.633 148 G HN 0.336 nan 8.290 nan 0.000 0.525 149 L N 1.423 122.678 121.223 0.054 0.000 2.289 149 L HA 0.648 4.988 4.340 0.000 0.000 0.285 149 L C 1.157 177.986 176.870 -0.069 0.000 1.049 149 L CA -0.408 54.428 54.840 -0.007 0.000 0.804 149 L CB 1.716 43.757 42.059 -0.030 0.000 1.195 149 L HN 0.168 nan 8.230 nan 0.000 0.428 150 G N 2.951 111.703 108.800 -0.080 0.000 2.351 150 G HA2 0.461 4.421 3.960 0.000 0.000 0.287 150 G HA3 0.461 4.421 3.960 0.000 0.000 0.287 150 G C -0.617 174.199 174.900 -0.141 0.000 1.159 150 G CA -0.183 44.862 45.100 -0.092 0.000 0.929 150 G HN 0.321 nan 8.290 nan 0.000 0.435 151 V N 4.320 124.149 119.914 -0.143 0.000 2.407 151 V HA 0.268 4.388 4.120 0.000 0.000 0.291 151 V C -0.275 175.741 176.094 -0.129 0.000 1.018 151 V CA -0.900 61.301 62.300 -0.164 0.000 0.842 151 V CB 1.455 33.166 31.823 -0.186 0.000 0.996 151 V HN 0.661 nan 8.190 nan 0.000 0.426 152 L N 6.880 128.033 121.223 -0.118 0.000 2.261 152 L HA 0.567 4.907 4.340 0.000 0.000 0.289 152 L C -0.433 176.380 176.870 -0.094 0.000 1.059 152 L CA 0.234 55.016 54.840 -0.097 0.000 0.816 152 L CB 0.683 42.692 42.059 -0.083 0.000 1.191 152 L HN 0.508 nan 8.230 nan 0.000 0.431 153 I N 4.954 125.462 120.570 -0.103 0.000 2.312 153 I HA 0.397 4.567 4.170 0.000 0.000 0.291 153 I C 0.713 176.754 176.117 -0.127 0.000 1.031 153 I CA 0.198 61.433 61.300 -0.109 0.000 1.293 153 I CB 1.156 39.086 38.000 -0.117 0.000 1.403 153 I HN 0.746 nan 8.210 nan 0.000 0.484 154 T N 2.124 116.616 114.554 -0.105 0.000 2.926 154 T HA 1.002 5.352 4.350 0.000 0.000 0.289 154 T C -0.152 174.431 174.700 -0.196 0.000 1.054 154 T CA -0.639 61.394 62.100 -0.111 0.000 1.015 154 T CB 2.047 70.938 68.868 0.039 0.000 1.167 154 T HN 1.024 nan 8.240 nan 0.000 0.526 155 G N 0.520 109.219 108.800 -0.168 0.000 2.358 155 G HA2 0.379 4.339 3.960 0.000 0.000 0.303 155 G HA3 0.379 4.339 3.960 0.000 0.000 0.303 155 G C -1.786 173.099 174.900 -0.024 0.000 1.537 155 G CA -1.000 43.957 45.100 -0.239 0.000 0.928 155 G HN 0.792 nan 8.290 nan 0.000 0.656 156 D N 0.304 120.732 120.400 0.045 0.000 2.449 156 D HA 0.325 4.965 4.640 0.000 0.000 0.236 156 D C 1.060 177.433 176.300 0.121 0.000 1.149 156 D CA 0.623 54.691 54.000 0.114 0.000 0.878 156 D CB 1.370 42.221 40.800 0.084 0.000 1.198 156 D HN 0.456 nan 8.370 nan 0.000 0.446 157 S N 0.595 116.405 115.700 0.183 0.000 2.571 157 S HA 0.330 4.800 4.470 0.000 0.000 0.297 157 S C 1.125 175.768 174.600 0.072 0.000 1.234 157 S CA 0.668 58.960 58.200 0.154 0.000 1.120 157 S CB -0.412 62.839 63.200 0.085 0.000 0.923 157 S HN 0.637 nan 8.310 nan 0.000 0.504 158 G N 3.258 112.089 108.800 0.053 0.000 2.421 158 G HA2 -0.225 3.735 3.960 0.000 0.000 0.188 158 G HA3 -0.225 3.735 3.960 0.000 0.000 0.188 158 G C 0.780 175.689 174.900 0.016 0.000 1.001 158 G CA 0.085 45.203 45.100 0.030 0.000 0.693 158 G HN 0.923 nan 8.290 nan 0.000 0.479 159 V N 1.150 121.067 119.914 0.006 0.000 2.490 159 V HA 0.368 4.488 4.120 0.000 0.000 0.250 159 V C 1.979 178.057 176.094 -0.026 0.000 1.061 159 V CA 3.479 65.767 62.300 -0.019 0.000 1.064 159 V CB -0.174 31.614 31.823 -0.057 0.000 0.670 159 V HN 2.247 nan 8.190 nan 0.000 0.461 160 G N -0.659 108.128 108.800 -0.022 0.000 2.181 160 G HA2 -0.182 3.778 3.960 0.000 0.000 0.152 160 G HA3 -0.182 3.778 3.960 0.000 0.000 0.152 160 G C 0.496 175.372 174.900 -0.040 0.000 1.026 160 G CA 0.355 45.440 45.100 -0.024 0.000 0.699 160 G HN 0.446 nan 8.290 nan 0.000 0.497 161 K N 0.321 120.691 120.400 -0.051 0.000 2.032 161 K HA -0.057 4.263 4.320 0.000 0.000 0.209 161 K C 2.637 179.207 176.600 -0.051 0.000 1.048 161 K CA 1.683 57.927 56.287 -0.071 0.000 0.927 161 K CB -0.261 32.177 32.500 -0.102 0.000 0.712 161 K HN 0.289 nan 8.250 nan 0.000 0.441 162 S N 1.334 117.018 115.700 -0.027 0.000 2.353 162 S HA -0.170 4.300 4.470 0.000 0.000 0.222 162 S C 1.858 176.448 174.600 -0.015 0.000 1.035 162 S CA 1.654 59.846 58.200 -0.013 0.000 1.025 162 S CB -0.237 62.968 63.200 0.008 0.000 0.902 162 S HN 0.284 nan 8.310 nan 0.000 0.440 163 E N 0.641 120.833 120.200 -0.012 0.000 2.118 163 E HA -0.095 4.256 4.350 0.000 0.000 0.195 163 E C 2.222 178.805 176.600 -0.027 0.000 0.992 163 E CA 1.468 57.861 56.400 -0.012 0.000 0.804 163 E CB -0.672 29.023 29.700 -0.009 0.000 0.741 163 E HN 0.366 nan 8.360 nan 0.000 0.458 164 T N 0.045 114.575 114.554 -0.040 0.000 2.821 164 T HA -0.069 4.281 4.350 0.000 0.000 0.267 164 T C 1.871 176.534 174.700 -0.062 0.000 1.046 164 T CA 1.169 63.237 62.100 -0.053 0.000 1.139 164 T CB -0.266 68.563 68.868 -0.065 0.000 0.871 164 T HN 0.299 nan 8.240 nan 0.000 0.454 165 A N 1.452 124.235 122.820 -0.062 0.000 1.898 165 A HA 0.005 4.325 4.320 0.000 0.000 0.216 165 A C 2.209 179.747 177.584 -0.076 0.000 1.181 165 A CA 1.230 53.225 52.037 -0.069 0.000 0.620 165 A CB -0.824 18.141 19.000 -0.058 0.000 0.819 165 A HN 0.423 nan 8.150 nan 0.000 0.442 166 L N 0.313 121.502 121.223 -0.057 0.000 2.043 166 L HA -0.215 4.125 4.340 0.000 0.000 0.212 166 L C 2.219 179.016 176.870 -0.122 0.000 1.075 166 L CA 2.865 57.665 54.840 -0.067 0.000 0.752 166 L CB -0.704 41.354 42.059 -0.002 0.000 0.891 166 L HN 0.615 nan 8.230 nan 0.000 0.432 167 E N -0.729 119.421 120.200 -0.083 0.000 2.106 167 E HA -0.214 4.136 4.350 0.000 0.000 0.192 167 E C 2.239 178.778 176.600 -0.101 0.000 0.984 167 E CA 1.304 57.653 56.400 -0.085 0.000 0.806 167 E CB -0.212 29.458 29.700 -0.051 0.000 0.750 167 E HN 0.629 nan 8.360 nan 0.000 0.458 168 L N 0.617 121.793 121.223 -0.079 0.000 2.083 168 L HA -0.159 4.182 4.340 0.000 0.000 0.209 168 L C 2.728 179.558 176.870 -0.067 0.000 1.083 168 L CA 1.171 56.002 54.840 -0.015 0.000 0.752 168 L CB -0.545 41.486 42.059 -0.047 0.000 0.899 168 L HN 0.249 nan 8.230 nan 0.000 0.433 169 V N -2.821 116.979 119.914 -0.190 0.000 2.548 169 V HA -0.222 3.898 4.120 0.000 0.000 0.249 169 V C 2.079 177.906 176.094 -0.444 0.000 1.055 169 V CA 1.271 63.390 62.300 -0.302 0.000 1.065 169 V CB -0.518 31.081 31.823 -0.374 0.000 0.681 169 V HN 0.482 nan 8.190 nan 0.000 0.462 170 Q N 0.162 119.679 119.800 -0.471 0.000 2.224 170 Q HA -0.029 4.312 4.340 0.000 0.000 0.203 170 Q C 2.235 178.090 176.000 -0.242 0.000 0.970 170 Q CA 1.313 56.871 55.803 -0.408 0.000 0.865 170 Q CB -0.102 28.475 28.738 -0.268 0.000 0.922 170 Q HN 0.656 nan 8.270 nan 0.000 0.445 171 R N -0.815 119.549 120.500 -0.227 0.000 2.313 171 R HA 0.052 4.392 4.340 0.000 0.000 0.199 171 R C 0.887 176.930 176.300 -0.427 0.000 0.958 171 R CA 0.620 56.578 56.100 -0.237 0.000 1.047 171 R CB 0.486 30.702 30.300 -0.141 0.000 0.955 171 R HN 0.328 nan 8.270 nan 0.000 0.481 172 G N 0.630 109.179 108.800 -0.420 0.000 2.163 172 G HA2 -0.185 3.775 3.960 0.000 0.000 0.213 172 G HA3 -0.185 3.775 3.960 0.000 0.000 0.213 172 G C -0.091 174.513 174.900 -0.493 0.000 0.991 172 G CA -0.487 44.364 45.100 -0.415 0.000 0.653 172 G HN 0.328 nan 8.290 nan 0.000 0.518 173 H N -0.112 118.836 119.070 -0.203 0.000 2.517 173 H HA 0.684 5.241 4.556 0.000 0.000 0.346 173 H C 0.543 175.773 175.328 -0.163 0.000 1.222 173 H CA -0.177 55.747 56.048 -0.208 0.000 1.314 173 H CB 0.901 30.506 29.762 -0.261 0.000 1.609 173 H HN 0.223 nan 8.280 nan 0.000 0.571 174 R N 0.602 121.102 120.500 -0.000 0.000 2.460 174 R HA 0.287 4.628 4.340 0.000 0.000 0.303 174 R C -0.681 175.596 176.300 -0.038 0.000 0.968 174 R CA -0.941 55.137 56.100 -0.036 0.000 0.889 174 R CB 1.430 31.714 30.300 -0.026 0.000 1.123 174 R HN 0.242 nan 8.270 nan 0.000 0.455 175 L N 3.906 125.104 121.223 -0.042 0.000 2.292 175 L HA 0.273 4.614 4.340 0.000 0.000 0.284 175 L C -0.038 176.833 176.870 0.001 0.000 1.065 175 L CA 0.314 55.139 54.840 -0.026 0.000 0.806 175 L CB 0.802 42.850 42.059 -0.018 0.000 1.175 175 L HN 0.711 nan 8.230 nan 0.000 0.431 176 I N 3.399 123.972 120.570 0.004 0.000 3.136 176 I HA 0.417 4.587 4.170 0.000 0.000 0.262 176 I C 0.586 176.726 176.117 0.039 0.000 1.132 176 I CA 0.690 62.004 61.300 0.024 0.000 1.450 176 I CB -0.230 37.772 38.000 0.004 0.000 1.315 176 I HN 0.699 nan 8.210 nan 0.000 0.460 177 A N 0.589 123.421 122.820 0.019 0.000 2.488 177 A HA 0.550 4.870 4.320 0.000 0.000 0.298 177 A C -1.621 175.971 177.584 0.013 0.000 1.044 177 A CA -0.412 51.640 52.037 0.025 0.000 0.693 177 A CB 1.926 20.939 19.000 0.022 0.000 1.272 177 A HN 0.144 nan 8.150 nan 0.000 0.402 178 D N 1.367 121.783 120.400 0.025 0.000 2.375 178 D HA 0.512 5.152 4.640 0.000 0.000 0.247 178 D C 0.586 176.909 176.300 0.038 0.000 1.061 178 D CA 0.741 54.753 54.000 0.021 0.000 0.834 178 D CB 1.343 42.161 40.800 0.029 0.000 1.247 178 D HN 0.568 nan 8.370 nan 0.000 0.489 179 D N 1.737 122.162 120.400 0.041 0.000 4.173 179 D HA -0.232 4.409 4.640 0.000 0.000 0.206 179 D C -0.287 176.101 176.300 0.147 0.000 1.143 179 D CA 1.133 55.202 54.000 0.116 0.000 2.351 179 D CB -0.400 40.464 40.800 0.107 0.000 1.180 179 D HN 0.487 nan 8.370 nan 0.000 0.409 180 R N 0.632 121.187 120.500 0.091 0.000 2.265 180 R HA 0.526 4.866 4.340 0.000 0.000 0.328 180 R C -1.027 175.306 176.300 0.054 0.000 0.969 180 R CA -0.395 55.752 56.100 0.079 0.000 0.832 180 R CB 1.191 31.528 30.300 0.061 0.000 1.139 180 R HN 0.038 nan 8.270 nan 0.000 0.457 181 V N 4.757 124.699 119.914 0.047 0.000 2.350 181 V HA 0.171 4.292 4.120 0.000 0.000 0.285 181 V C -0.560 175.560 176.094 0.043 0.000 1.014 181 V CA -0.949 61.369 62.300 0.031 0.000 0.831 181 V CB 1.608 33.433 31.823 0.003 0.000 1.000 181 V HN 0.629 nan 8.190 nan 0.000 0.433 182 D N 4.238 124.674 120.400 0.060 0.000 2.325 182 D HA 0.386 5.026 4.640 0.000 0.000 0.251 182 D C 0.056 176.419 176.300 0.106 0.000 1.196 182 D CA 0.248 54.305 54.000 0.095 0.000 0.866 182 D CB 1.859 42.724 40.800 0.108 0.000 1.101 182 D HN 0.495 nan 8.370 nan 0.000 0.476 183 V N 0.879 120.873 119.914 0.133 0.000 2.815 183 V HA 0.859 4.979 4.120 0.000 0.000 0.314 183 V C -0.946 175.365 176.094 0.362 0.000 1.064 183 V CA -0.871 61.505 62.300 0.125 0.000 0.952 183 V CB 1.543 33.405 31.823 0.066 0.000 1.020 183 V HN 0.447 nan 8.190 nan 0.000 0.439 184 Y N 0.389 120.850 120.300 0.268 0.000 2.597 184 Y HA 0.710 5.260 4.550 0.000 0.000 0.340 184 Y C -0.651 175.294 175.900 0.076 0.000 1.097 184 Y CA -1.340 56.836 58.100 0.127 0.000 1.037 184 Y CB 1.639 40.092 38.460 -0.012 0.000 1.305 184 Y HN 0.875 nan 8.280 nan 0.000 0.463 185 Q N 2.153 121.990 119.800 0.062 0.000 2.261 185 Q HA 0.264 4.605 4.340 0.000 0.000 0.252 185 Q C 0.094 176.214 176.000 0.201 0.000 0.915 185 Q CA -0.267 55.589 55.803 0.089 0.000 0.915 185 Q CB 1.757 30.470 28.738 -0.043 0.000 1.204 185 Q HN 0.983 nan 8.270 nan 0.000 0.421 186 Q N 2.675 122.565 119.800 0.149 0.000 2.511 186 Q HA 0.109 4.450 4.340 0.000 0.000 0.236 186 Q C -0.561 175.491 176.000 0.086 0.000 0.893 186 Q CA 0.444 56.347 55.803 0.167 0.000 0.947 186 Q CB 0.843 29.678 28.738 0.162 0.000 1.110 186 Q HN 0.722 nan 8.270 nan 0.000 0.591 187 D N -1.039 119.401 120.400 0.066 0.000 2.758 187 D HA 0.182 4.823 4.640 0.000 0.000 0.279 187 D C 0.052 176.382 176.300 0.049 0.000 1.111 187 D CA 0.380 54.409 54.000 0.049 0.000 1.109 187 D CB 0.608 41.435 40.800 0.045 0.000 1.428 187 D HN 0.159 nan 8.370 nan 0.000 0.586 188 E N -0.563 119.662 120.200 0.042 0.000 2.482 188 E HA -0.068 4.282 4.350 0.000 0.000 0.196 188 E C 0.983 177.613 176.600 0.050 0.000 1.047 188 E CA 0.798 57.224 56.400 0.044 0.000 0.869 188 E CB -0.631 29.090 29.700 0.035 0.000 0.836 188 E HN 0.430 nan 8.360 nan 0.000 0.520 189 Q N -0.934 118.895 119.800 0.049 0.000 2.227 189 Q HA 0.347 4.687 4.340 0.000 0.000 0.332 189 Q C -0.768 175.261 176.000 0.048 0.000 0.878 189 Q CA -0.378 55.454 55.803 0.049 0.000 1.120 189 Q CB 0.307 29.070 28.738 0.043 0.000 1.315 189 Q HN 0.064 nan 8.270 nan 0.000 0.414 190 T N 0.833 115.417 114.554 0.051 0.000 3.435 190 T HA 0.443 4.793 4.350 0.000 0.000 0.344 190 T C -1.466 173.250 174.700 0.027 0.000 1.211 190 T CA -0.381 61.740 62.100 0.036 0.000 1.104 190 T CB 1.313 70.201 68.868 0.033 0.000 1.196 190 T HN 0.216 nan 8.240 nan 0.000 0.471 191 I N 2.946 123.513 120.570 -0.004 0.000 2.474 191 I HA 0.622 4.792 4.170 0.000 0.000 0.294 191 I C -0.482 175.543 176.117 -0.154 0.000 1.005 191 I CA -0.791 60.486 61.300 -0.040 0.000 1.113 191 I CB 1.996 40.001 38.000 0.008 0.000 1.289 191 I HN 0.391 nan 8.210 nan 0.000 0.436 192 V N 5.142 124.834 119.914 -0.370 0.000 2.495 192 V HA 0.854 4.974 4.120 0.000 0.000 0.298 192 V C 0.338 176.202 176.094 -0.383 0.000 1.031 192 V CA -0.585 61.446 62.300 -0.450 0.000 0.871 192 V CB 1.537 32.918 31.823 -0.737 0.000 0.988 192 V HN 0.854 nan 8.190 nan 0.000 0.432 193 G N 2.361 111.052 108.800 -0.182 0.000 2.453 193 G HA2 0.886 4.846 3.960 0.000 0.000 0.323 193 G HA3 0.886 4.846 3.960 0.000 0.000 0.323 193 G C -0.891 173.992 174.900 -0.027 0.000 1.198 193 G CA -0.171 44.877 45.100 -0.086 0.000 0.959 193 G HN 1.228 nan 8.290 nan 0.000 0.482 194 A N -0.329 122.503 122.820 0.020 0.000 2.601 194 A HA 0.907 5.228 4.320 0.000 0.000 0.291 194 A C -0.428 177.188 177.584 0.053 0.000 1.075 194 A CA -0.044 52.022 52.037 0.048 0.000 0.671 194 A CB 1.023 20.074 19.000 0.084 0.000 1.277 194 A HN 2.132 nan 8.150 nan 0.000 0.417 195 A N 0.951 123.802 122.820 0.051 0.000 2.303 195 A HA 0.815 5.135 4.320 0.000 0.000 0.317 195 A C -2.675 174.934 177.584 0.041 0.000 1.149 195 A CA -1.633 50.431 52.037 0.046 0.000 0.822 195 A CB -0.173 18.854 19.000 0.046 0.000 1.131 195 A HN 0.494 nan 8.150 nan 0.000 0.493 196 P HA 0.177 nan 4.420 nan 0.000 0.268 196 P C -1.948 175.358 177.300 0.010 0.000 1.204 196 P CA -0.885 62.233 63.100 0.028 0.000 0.768 196 P CB 0.278 31.995 31.700 0.028 0.000 0.842 197 P HA -0.251 nan 4.420 nan 0.000 0.220 197 P C 1.391 178.670 177.300 -0.034 0.000 1.155 197 P CA 1.093 64.180 63.100 -0.023 0.000 0.880 197 P CB -0.235 31.455 31.700 -0.016 0.000 0.790 198 I N -1.594 118.967 120.570 -0.016 0.000 2.423 198 I HA -0.177 3.994 4.170 0.000 0.000 0.254 198 I C 1.620 177.730 176.117 -0.012 0.000 1.151 198 I CA 1.614 62.905 61.300 -0.014 0.000 1.421 198 I CB -0.424 37.574 38.000 -0.003 0.000 1.079 198 I HN -0.119 nan 8.210 nan 0.000 0.431 199 L N -0.643 120.578 121.223 -0.004 0.000 2.667 199 L HA 0.202 4.542 4.340 0.000 0.000 0.232 199 L C 1.023 177.898 176.870 0.009 0.000 1.138 199 L CA -0.209 54.637 54.840 0.010 0.000 0.921 199 L CB -0.360 41.714 42.059 0.025 0.000 1.180 199 L HN 0.024 nan 8.230 nan 0.000 0.487 200 S N 0.027 115.703 115.700 -0.039 0.000 2.544 200 S HA -0.034 4.436 4.470 0.000 0.000 0.290 200 S C 0.878 175.452 174.600 -0.043 0.000 1.276 200 S CA 0.062 58.206 58.200 -0.094 0.000 1.075 200 S CB -0.173 62.856 63.200 -0.284 0.000 0.849 200 S HN 0.578 nan 8.310 nan 0.000 0.494 201 H N 0.420 119.507 119.070 0.028 0.000 3.395 201 H HA -0.165 4.391 4.556 0.000 0.000 0.222 201 H C -0.278 175.074 175.328 0.040 0.000 1.099 201 H CA 1.194 57.263 56.048 0.036 0.000 1.182 201 H CB -2.289 27.495 29.762 0.037 0.000 1.188 201 H HN 0.502 nan 8.280 nan 0.000 0.317 202 L N 0.538 121.847 121.223 0.143 0.000 2.343 202 L HA 0.578 4.919 4.340 0.000 0.000 0.275 202 L C 0.502 177.416 176.870 0.073 0.000 1.056 202 L CA -0.546 54.350 54.840 0.094 0.000 0.804 202 L CB 1.755 43.851 42.059 0.061 0.000 1.203 202 L HN -0.033 nan 8.230 nan 0.000 0.440 203 L N 2.330 123.593 121.223 0.066 0.000 2.431 203 L HA 0.438 4.778 4.340 0.000 0.000 0.266 203 L C -0.543 176.355 176.870 0.046 0.000 0.978 203 L CA -0.489 54.383 54.840 0.052 0.000 0.822 203 L CB 2.583 44.675 42.059 0.056 0.000 1.310 203 L HN 0.562 nan 8.230 nan 0.000 0.409 204 E N 4.660 124.883 120.200 0.038 0.000 2.129 204 E HA 0.439 4.789 4.350 0.000 0.000 0.268 204 E C -1.468 175.150 176.600 0.030 0.000 0.900 204 E CA -0.497 55.923 56.400 0.033 0.000 0.755 204 E CB 1.466 31.186 29.700 0.032 0.000 1.117 204 E HN 0.478 nan 8.360 nan 0.000 0.410 205 I N 3.508 124.095 120.570 0.028 0.000 2.382 205 I HA 0.279 4.449 4.170 0.000 0.000 0.286 205 I C 0.816 176.945 176.117 0.020 0.000 1.002 205 I CA -0.649 60.666 61.300 0.025 0.000 1.135 205 I CB 1.517 39.534 38.000 0.028 0.000 1.288 205 I HN 0.506 nan 8.210 nan 0.000 0.448 206 R N 4.493 125.004 120.500 0.018 0.000 2.485 206 R HA 0.381 4.721 4.340 0.000 0.000 0.304 206 R C 1.119 177.427 176.300 0.014 0.000 0.934 206 R CA 0.825 56.934 56.100 0.015 0.000 1.102 206 R CB -1.142 29.166 30.300 0.014 0.000 0.906 206 R HN 1.165 nan 8.270 nan 0.000 0.407 207 G N 0.494 109.301 108.800 0.012 0.000 2.475 207 G HA2 -0.275 3.685 3.960 0.000 0.000 0.209 207 G HA3 -0.275 3.685 3.960 0.000 0.000 0.209 207 G C 1.228 176.135 174.900 0.011 0.000 1.127 207 G CA 0.443 45.550 45.100 0.011 0.000 0.681 207 G HN 0.665 nan 8.290 nan 0.000 0.517 208 L N 1.026 122.258 121.223 0.014 0.000 2.202 208 L HA 0.496 4.836 4.340 0.000 0.000 0.205 208 L C 2.005 178.883 176.870 0.014 0.000 1.083 208 L CA 1.252 56.100 54.840 0.014 0.000 0.790 208 L CB -0.659 41.412 42.059 0.020 0.000 0.942 208 L HN 1.461 nan 8.230 nan 0.000 0.452 209 G N 0.660 109.471 108.800 0.017 0.000 2.464 209 G HA2 -0.191 3.769 3.960 0.000 0.000 0.216 209 G HA3 -0.191 3.769 3.960 0.000 0.000 0.216 209 G C -0.506 174.407 174.900 0.022 0.000 1.186 209 G CA -0.568 44.543 45.100 0.017 0.000 1.010 209 G HN 0.035 nan 8.290 nan 0.000 0.585 210 I N 2.145 122.728 120.570 0.022 0.000 2.395 210 I HA 0.553 4.723 4.170 0.000 0.000 0.289 210 I C 0.755 176.890 176.117 0.030 0.000 1.023 210 I CA -0.469 60.848 61.300 0.028 0.000 1.350 210 I CB 0.965 38.980 38.000 0.024 0.000 1.409 210 I HN 0.666 nan 8.210 nan 0.000 0.507 211 I N 2.128 122.724 120.570 0.043 0.000 2.689 211 I HA 0.569 4.739 4.170 0.000 0.000 0.299 211 I C -1.087 175.071 176.117 0.069 0.000 1.059 211 I CA -0.759 60.570 61.300 0.049 0.000 1.055 211 I CB 2.314 40.351 38.000 0.061 0.000 1.243 211 I HN 0.347 nan 8.210 nan 0.000 0.425 212 D N 4.590 125.029 120.400 0.064 0.000 2.427 212 D HA 0.230 4.870 4.640 0.000 0.000 0.226 212 D C 0.989 177.353 176.300 0.106 0.000 1.076 212 D CA -0.576 53.480 54.000 0.093 0.000 0.849 212 D CB 2.014 42.861 40.800 0.078 0.000 1.052 212 D HN 0.576 nan 8.370 nan 0.000 0.515 213 V N 2.919 122.930 119.914 0.162 0.000 2.626 213 V HA -0.193 3.927 4.120 0.000 0.000 0.252 213 V C 2.145 178.360 176.094 0.202 0.000 1.067 213 V CA 1.542 64.011 62.300 0.281 0.000 1.081 213 V CB -0.912 31.046 31.823 0.223 0.000 0.686 213 V HN 0.537 nan 8.190 nan 0.000 0.468 214 M N 1.886 121.512 119.600 0.043 0.000 2.175 214 M HA -0.073 4.407 4.480 0.000 0.000 0.264 214 M C 2.016 178.321 176.300 0.007 0.000 1.063 214 M CA 2.249 57.516 55.300 -0.055 0.000 1.119 214 M CB -1.035 31.434 32.600 -0.218 0.000 1.377 214 M HN 0.473 nan 8.290 nan 0.000 0.415 215 N N 0.037 118.750 118.700 0.022 0.000 2.300 215 N HA -0.059 4.681 4.740 0.000 0.000 0.179 215 N C 1.501 176.951 175.510 -0.100 0.000 1.016 215 N CA 1.211 54.252 53.050 -0.016 0.000 0.876 215 N CB 0.039 38.527 38.487 0.001 0.000 0.979 215 N HN 0.497 nan 8.380 nan 0.000 0.432 216 L N -1.044 120.070 121.223 -0.182 0.000 2.477 216 L HA 0.144 4.484 4.340 0.000 0.000 0.220 216 L C 0.675 177.077 176.870 -0.779 0.000 1.106 216 L CA 0.350 54.882 54.840 -0.515 0.000 0.851 216 L CB 0.062 41.678 42.059 -0.738 0.000 0.994 216 L HN 0.049 nan 8.230 nan 0.000 0.462 217 F N -0.861 119.070 119.950 -0.031 0.000 2.871 217 F HA 0.454 4.981 4.527 0.000 0.000 0.344 217 F C 1.193 176.965 175.800 -0.045 0.000 1.078 217 F CA 0.074 58.050 58.000 -0.038 0.000 1.149 217 F CB 0.651 39.624 39.000 -0.044 0.000 1.087 217 F HN -0.006 nan 8.300 nan 0.000 0.557 218 G N 1.002 109.854 108.800 0.087 0.000 2.712 218 G HA2 0.035 3.996 3.960 0.000 0.000 0.683 218 G HA3 0.035 3.996 3.960 0.000 0.000 0.683 218 G C 0.732 175.634 174.900 0.004 0.000 1.320 218 G CA -0.452 44.668 45.100 0.034 0.000 0.847 218 G HN 0.446 nan 8.290 nan 0.000 0.553 219 A N -0.492 122.318 122.820 -0.015 0.000 2.024 219 A HA 0.222 4.542 4.320 0.000 0.000 0.220 219 A C 2.808 180.369 177.584 -0.037 0.000 1.164 219 A CA 2.663 54.676 52.037 -0.039 0.000 0.643 219 A CB -0.819 18.172 19.000 -0.015 0.000 0.806 219 A HN 2.423 nan 8.150 nan 0.000 0.451 220 G N -1.116 107.674 108.800 -0.016 0.000 2.509 220 G HA2 0.113 4.073 3.960 0.000 0.000 0.218 220 G HA3 0.113 4.073 3.960 0.000 0.000 0.218 220 G C 1.357 176.230 174.900 -0.045 0.000 1.124 220 G CA 1.027 46.113 45.100 -0.024 0.000 0.776 220 G HN 0.786 nan 8.290 nan 0.000 0.547 221 A N -0.416 122.380 122.820 -0.041 0.000 2.195 221 A HA 0.530 4.850 4.320 0.000 0.000 0.210 221 A C 0.990 178.524 177.584 -0.083 0.000 1.165 221 A CA 0.978 52.974 52.037 -0.069 0.000 0.806 221 A CB -0.009 18.982 19.000 -0.016 0.000 0.847 221 A HN 0.741 nan 8.150 nan 0.000 0.482 222 V N -3.193 116.657 119.914 -0.106 0.000 3.001 222 V HA 0.836 4.956 4.120 0.000 0.000 0.314 222 V C -0.587 175.470 176.094 -0.061 0.000 1.099 222 V CA -1.258 60.969 62.300 -0.122 0.000 0.989 222 V CB 1.709 33.326 31.823 -0.343 0.000 1.040 222 V HN 0.337 nan 8.190 nan 0.000 0.434 223 R N 0.511 121.005 120.500 -0.010 0.000 2.584 223 R HA 0.602 4.942 4.340 0.000 0.000 0.276 223 R C 0.892 177.228 176.300 0.060 0.000 1.046 223 R CA 0.385 56.497 56.100 0.021 0.000 0.906 223 R CB 2.149 32.455 30.300 0.011 0.000 1.215 223 R HN 1.015 nan 8.270 nan 0.000 0.449 224 E N 2.231 122.474 120.200 0.072 0.000 2.085 224 E HA -0.155 4.195 4.350 0.000 0.000 0.194 224 E C 0.137 176.777 176.600 0.066 0.000 0.994 224 E CA 2.160 58.611 56.400 0.084 0.000 0.801 224 E CB -0.559 29.186 29.700 0.075 0.000 0.743 224 E HN 0.789 nan 8.360 nan 0.000 0.453 225 D N -4.629 115.801 120.400 0.049 0.000 2.792 225 D HA 0.527 5.167 4.640 0.000 0.000 0.335 225 D C -0.453 175.855 176.300 0.014 0.000 1.353 225 D CA 0.289 54.309 54.000 0.033 0.000 0.839 225 D CB 0.860 41.689 40.800 0.049 0.000 1.396 225 D HN 0.292 nan 8.370 nan 0.000 0.479 226 T N -1.340 113.209 114.554 -0.009 0.000 2.831 226 T HA 0.533 4.884 4.350 0.000 0.000 0.333 226 T C -1.398 173.274 174.700 -0.048 0.000 1.684 226 T CA -0.156 61.933 62.100 -0.019 0.000 1.049 226 T CB 0.785 69.641 68.868 -0.020 0.000 1.518 226 T HN 0.893 nan 8.240 nan 0.000 0.491 227 T N 2.092 116.623 114.554 -0.038 0.000 2.897 227 T HA 0.623 4.973 4.350 0.000 0.000 0.294 227 T C 0.511 175.178 174.700 -0.056 0.000 1.004 227 T CA -0.680 61.389 62.100 -0.052 0.000 1.106 227 T CB 0.029 68.885 68.868 -0.020 0.000 0.949 227 T HN 0.570 nan 8.240 nan 0.000 0.520 228 I N 3.137 123.666 120.570 -0.069 0.000 2.337 228 I HA 0.137 4.307 4.170 0.000 0.000 0.291 228 I C 0.903 176.972 176.117 -0.080 0.000 1.046 228 I CA -0.295 60.957 61.300 -0.080 0.000 1.324 228 I CB 1.156 39.110 38.000 -0.078 0.000 1.409 228 I HN 0.792 nan 8.210 nan 0.000 0.494 229 S N 5.684 121.305 115.700 -0.132 0.000 2.514 229 S HA 0.255 4.725 4.470 0.000 0.000 0.223 229 S C -0.027 174.363 174.600 -0.351 0.000 1.046 229 S CA -0.056 58.041 58.200 -0.172 0.000 0.914 229 S CB 0.411 63.504 63.200 -0.178 0.000 0.807 229 S HN 0.491 nan 8.310 nan 0.000 0.497 230 L N 1.109 122.101 121.223 -0.386 0.000 2.466 230 L HA 0.601 4.941 4.340 0.000 0.000 0.258 230 L C -2.142 174.602 176.870 -0.210 0.000 0.973 230 L CA -0.558 54.045 54.840 -0.396 0.000 0.826 230 L CB 1.596 43.233 42.059 -0.704 0.000 1.372 230 L HN -0.083 nan 8.230 nan 0.000 0.409 231 I N 4.944 125.437 120.570 -0.128 0.000 2.410 231 I HA 0.404 4.574 4.170 0.000 0.000 0.286 231 I C -0.775 175.320 176.117 -0.037 0.000 1.009 231 I CA -0.562 60.694 61.300 -0.073 0.000 1.111 231 I CB 1.763 39.739 38.000 -0.039 0.000 1.262 231 I HN 0.296 nan 8.210 nan 0.000 0.443 232 V N 6.372 126.261 119.914 -0.043 0.000 2.311 232 V HA 0.220 4.340 4.120 0.000 0.000 0.275 232 V C -0.108 175.991 176.094 0.007 0.000 1.022 232 V CA -0.692 61.598 62.300 -0.017 0.000 0.830 232 V CB 1.016 32.805 31.823 -0.057 0.000 1.012 232 V HN 0.660 nan 8.190 nan 0.000 0.452 233 H N 5.569 124.623 119.070 -0.028 0.000 2.604 233 H HA 0.547 5.103 4.556 0.000 0.000 0.306 233 H C -0.567 174.758 175.328 -0.004 0.000 1.075 233 H CA -0.410 55.628 56.048 -0.017 0.000 1.357 233 H CB 0.820 30.587 29.762 0.008 0.000 1.426 233 H HN 0.591 nan 8.280 nan 0.000 0.470 234 L N 4.867 125.769 121.223 -0.535 0.000 2.265 234 L HA 0.279 4.619 4.340 0.000 0.000 0.288 234 L C 0.011 176.587 176.870 -0.489 0.000 1.058 234 L CA -0.325 54.297 54.840 -0.362 0.000 0.809 234 L CB 0.935 42.853 42.059 -0.236 0.000 1.179 234 L HN 0.670 nan 8.230 nan 0.000 0.429 235 E N 2.782 122.906 120.200 -0.126 0.000 2.210 235 E HA 0.214 4.564 4.350 0.000 0.000 0.266 235 E C -0.634 176.037 176.600 0.117 0.000 0.883 235 E CA -0.718 55.739 56.400 0.095 0.000 0.761 235 E CB 1.302 31.236 29.700 0.390 0.000 1.156 235 E HN 0.416 nan 8.360 nan 0.000 0.412 236 N N 3.757 122.521 118.700 0.107 0.000 2.452 236 N HA 0.056 4.796 4.740 0.000 0.000 0.266 236 N C -1.289 174.343 175.510 0.203 0.000 1.175 236 N CA -0.240 52.888 53.050 0.130 0.000 0.945 236 N CB 0.309 38.852 38.487 0.093 0.000 1.063 236 N HN 0.514 nan 8.380 nan 0.000 0.472 237 W N 4.221 125.571 121.300 0.084 0.000 2.295 237 W HA 0.148 4.809 4.660 0.000 0.000 0.335 237 W C -0.610 175.984 176.519 0.124 0.000 1.351 237 W CA 0.405 57.839 57.345 0.148 0.000 1.273 237 W CB 0.368 29.868 29.460 0.067 0.000 1.214 237 W HN 0.363 nan 8.180 nan 0.000 0.563 238 T N 7.747 121.665 114.554 -1.059 0.000 2.933 238 T HA 0.176 4.526 4.350 0.000 0.000 0.305 238 T C -1.900 171.934 174.700 -1.444 0.000 1.092 238 T CA -0.990 60.474 62.100 -1.060 0.000 1.008 238 T CB 1.963 70.574 68.868 -0.429 0.000 1.102 238 T HN 0.124 nan 8.240 nan 0.000 0.469 239 P HA -0.212 nan 4.420 nan 0.000 0.218 239 P C 1.360 178.474 177.300 -0.310 0.000 1.152 239 P CA 1.268 64.054 63.100 -0.523 0.000 0.857 239 P CB 0.170 31.756 31.700 -0.189 0.000 0.787 240 D N -0.803 119.413 120.400 -0.306 0.000 2.194 240 D HA -0.093 4.547 4.640 0.000 0.000 0.204 240 D C 0.410 176.567 176.300 -0.238 0.000 0.964 240 D CA 0.782 54.657 54.000 -0.209 0.000 0.846 240 D CB -0.502 40.198 40.800 -0.167 0.000 0.962 240 D HN 0.168 nan 8.370 nan 0.000 0.490 241 K N 0.329 120.526 120.400 -0.339 0.000 2.355 241 K HA 0.277 4.597 4.320 0.000 0.000 0.270 241 K C -0.027 176.275 176.600 -0.496 0.000 1.003 241 K CA 0.161 56.188 56.287 -0.433 0.000 0.957 241 K CB 0.995 33.196 32.500 -0.499 0.000 0.939 241 K HN -0.096 nan 8.250 nan 0.000 0.482 242 T N 1.853 116.037 114.554 -0.617 0.000 2.912 242 T HA 0.617 4.967 4.350 0.000 0.000 0.288 242 T C -1.038 173.208 174.700 -0.756 0.000 1.030 242 T CA -0.536 61.290 62.100 -0.457 0.000 1.020 242 T CB 0.421 69.165 68.868 -0.207 0.000 1.056 242 T HN 0.262 nan 8.240 nan 0.000 0.480 243 F N 0.306 120.295 119.950 0.064 0.000 2.629 243 F HA 0.338 4.865 4.527 0.000 0.000 0.316 243 F C 0.099 175.930 175.800 0.051 0.000 1.081 243 F CA -1.369 56.671 58.000 0.066 0.000 0.954 243 F CB 1.069 40.127 39.000 0.096 0.000 1.337 243 F HN 0.409 nan 8.300 nan 0.000 0.474 244 D N 2.163 122.726 120.400 0.272 0.000 2.482 244 D HA 0.050 4.690 4.640 0.000 0.000 0.244 244 D C 1.151 177.526 176.300 0.125 0.000 1.242 244 D CA 0.095 54.187 54.000 0.153 0.000 1.097 244 D CB 0.343 41.221 40.800 0.129 0.000 1.109 244 D HN 0.308 nan 8.370 nan 0.000 0.510 245 R N 0.412 120.979 120.500 0.111 0.000 2.189 245 R HA -0.019 4.321 4.340 0.000 0.000 0.223 245 R C 0.289 176.612 176.300 0.039 0.000 1.092 245 R CA 0.468 56.612 56.100 0.074 0.000 0.989 245 R CB 0.033 30.375 30.300 0.069 0.000 0.876 245 R HN 0.260 nan 8.270 nan 0.000 0.457 246 L N -1.856 119.397 121.223 0.050 0.000 2.341 246 L HA 0.391 4.732 4.340 0.000 0.000 0.267 246 L C 1.189 178.088 176.870 0.049 0.000 1.009 246 L CA -0.123 54.741 54.840 0.040 0.000 0.819 246 L CB 1.713 43.804 42.059 0.054 0.000 1.323 246 L HN -0.058 nan 8.230 nan 0.000 0.425 247 G N -0.279 108.547 108.800 0.043 0.000 3.327 247 G HA2 0.033 3.993 3.960 0.000 0.000 0.240 247 G HA3 0.033 3.993 3.960 0.000 0.000 0.240 247 G C 0.767 175.696 174.900 0.049 0.000 1.222 247 G CA 0.125 45.254 45.100 0.049 0.000 0.871 247 G HN 0.608 nan 8.290 nan 0.000 0.525 248 S N 0.116 115.845 115.700 0.050 0.000 2.522 248 S HA 0.112 4.582 4.470 0.000 0.000 0.227 248 S C 1.794 176.418 174.600 0.040 0.000 0.986 248 S CA 0.078 58.304 58.200 0.043 0.000 0.929 248 S CB 0.100 63.327 63.200 0.045 0.000 0.769 248 S HN 0.571 nan 8.310 nan 0.000 0.529 249 G N 1.080 109.909 108.800 0.048 0.000 2.368 249 G HA2 0.327 4.288 3.960 0.000 0.000 0.233 249 G HA3 0.327 4.288 3.960 0.000 0.000 0.233 249 G C 0.323 175.251 174.900 0.046 0.000 1.267 249 G CA 0.323 45.452 45.100 0.048 0.000 0.873 249 G HN 0.455 nan 8.290 nan 0.000 0.539 250 E N 0.184 120.407 120.200 0.039 0.000 2.789 250 E HA 0.577 4.927 4.350 0.000 0.000 0.208 250 E C 1.015 177.638 176.600 0.038 0.000 0.988 250 E CA 0.647 57.070 56.400 0.038 0.000 1.092 250 E CB -0.765 28.951 29.700 0.027 0.000 1.066 250 E HN 1.260 nan 8.360 nan 0.000 0.465 251 Q N -0.430 119.394 119.800 0.041 0.000 2.369 251 Q HA 0.502 4.842 4.340 0.000 0.000 0.295 251 Q C 0.472 176.493 176.000 0.034 0.000 1.075 251 Q CA 0.969 56.792 55.803 0.033 0.000 0.941 251 Q CB 0.381 29.141 28.738 0.038 0.000 1.260 251 Q HN 0.434 nan 8.270 nan 0.000 0.417 252 T N 0.567 115.133 114.554 0.019 0.000 2.792 252 T HA 0.630 4.980 4.350 0.000 0.000 0.303 252 T C -1.529 173.170 174.700 -0.001 0.000 1.310 252 T CA -0.406 61.704 62.100 0.018 0.000 1.007 252 T CB 1.814 70.695 68.868 0.022 0.000 1.335 252 T HN 0.787 nan 8.240 nan 0.000 0.504 253 Q N 1.753 121.549 119.800 -0.006 0.000 2.284 253 Q HA 0.577 4.917 4.340 0.000 0.000 0.269 253 Q C -1.663 174.321 176.000 -0.026 0.000 1.026 253 Q CA -0.621 55.169 55.803 -0.023 0.000 0.831 253 Q CB 1.546 30.264 28.738 -0.034 0.000 1.322 253 Q HN 0.579 nan 8.270 nan 0.000 0.419 254 L N 3.799 125.003 121.223 -0.033 0.000 2.397 254 L HA 0.436 4.776 4.340 0.000 0.000 0.271 254 L C -0.428 176.393 176.870 -0.081 0.000 1.148 254 L CA -0.273 54.546 54.840 -0.036 0.000 0.825 254 L CB 0.815 42.858 42.059 -0.025 0.000 1.117 254 L HN 0.568 nan 8.230 nan 0.000 0.456 255 I N 4.486 125.007 120.570 -0.081 0.000 2.588 255 I HA 0.129 4.299 4.170 0.000 0.000 0.278 255 I C -0.777 175.306 176.117 -0.057 0.000 1.144 255 I CA -0.366 60.815 61.300 -0.200 0.000 1.074 255 I CB 1.068 38.977 38.000 -0.152 0.000 1.235 255 I HN 0.509 nan 8.210 nan 0.000 0.472 256 F N 5.175 125.133 119.950 0.014 0.000 3.039 256 F HA -0.260 4.267 4.527 0.000 0.000 0.287 256 F C 1.022 176.833 175.800 0.019 0.000 0.956 256 F CA 1.299 59.311 58.000 0.021 0.000 0.971 256 F CB -1.734 37.284 39.000 0.030 0.000 0.943 256 F HN 0.703 nan 8.300 nan 0.000 0.766 257 D N -3.642 116.849 120.400 0.152 0.000 2.154 257 D HA -0.193 4.447 4.640 0.000 0.000 0.165 257 D C 0.223 176.570 176.300 0.078 0.000 1.405 257 D CA 1.321 55.381 54.000 0.100 0.000 1.308 257 D CB -1.043 39.818 40.800 0.103 0.000 1.265 257 D HN 0.310 nan 8.370 nan 0.000 0.498 258 V N 3.312 123.282 119.914 0.093 0.000 2.405 258 V HA 0.255 4.375 4.120 0.000 0.000 0.264 258 V C -1.787 174.330 176.094 0.039 0.000 1.048 258 V CA -0.730 61.610 62.300 0.067 0.000 0.966 258 V CB 1.115 32.985 31.823 0.078 0.000 1.015 258 V HN -0.014 nan 8.190 nan 0.000 0.477 259 P HA 0.181 nan 4.420 nan 0.000 0.247 259 P C -0.220 177.097 177.300 0.029 0.000 1.756 259 P CA -0.104 63.011 63.100 0.024 0.000 1.117 259 P CB 0.562 32.277 31.700 0.026 0.000 1.869 260 V N 5.294 125.218 119.914 0.017 0.000 2.655 260 V HA 0.065 4.185 4.120 0.000 0.000 0.300 260 V C -1.819 174.292 176.094 0.028 0.000 1.044 260 V CA -1.369 60.942 62.300 0.018 0.000 1.095 260 V CB -0.313 31.502 31.823 -0.014 0.000 0.952 260 V HN 0.339 nan 8.190 nan 0.000 0.485 261 P HA 0.229 nan 4.420 nan 0.000 0.269 261 P C -0.694 176.631 177.300 0.041 0.000 1.209 261 P CA -0.113 63.042 63.100 0.091 0.000 0.776 261 P CB 0.500 32.334 31.700 0.224 0.000 0.876 262 K N 2.515 122.945 120.400 0.051 0.000 2.468 262 K HA 0.603 4.923 4.320 0.000 0.000 0.252 262 K C -1.564 175.072 176.600 0.059 0.000 0.932 262 K CA -0.678 55.629 56.287 0.034 0.000 0.794 262 K CB 0.981 33.492 32.500 0.019 0.000 1.241 262 K HN 0.189 nan 8.250 nan 0.000 0.428 263 I N 1.881 122.486 120.570 0.059 0.000 2.545 263 I HA 0.294 4.464 4.170 0.000 0.000 0.292 263 I C -0.709 175.467 176.117 0.099 0.000 1.040 263 I CA -0.248 61.099 61.300 0.077 0.000 1.068 263 I CB 2.467 40.505 38.000 0.063 0.000 1.251 263 I HN 0.522 nan 8.210 nan 0.000 0.424 264 T N 5.584 120.219 114.554 0.134 0.000 2.815 264 T HA 0.615 4.965 4.350 0.000 0.000 0.289 264 T C -0.612 174.159 174.700 0.119 0.000 1.000 264 T CA -0.539 61.678 62.100 0.195 0.000 0.958 264 T CB 1.008 70.054 68.868 0.295 0.000 0.944 264 T HN 0.412 nan 8.240 nan 0.000 0.442 265 V N 2.415 122.331 119.914 0.003 0.000 2.581 265 V HA 0.855 4.975 4.120 0.000 0.000 0.303 265 V C -2.748 173.170 176.094 -0.295 0.000 1.041 265 V CA -3.002 59.199 62.300 -0.166 0.000 0.907 265 V CB 1.739 33.492 31.823 -0.117 0.000 0.994 265 V HN 0.550 nan 8.190 nan 0.000 0.442 266 P HA 0.316 nan 4.420 nan 0.000 0.285 266 P C -0.601 176.600 177.300 -0.165 0.000 1.259 266 P CA -0.260 62.551 63.100 -0.482 0.000 0.794 266 P CB 1.787 33.014 31.700 -0.788 0.000 0.940 267 V N 4.680 124.580 119.914 -0.022 0.000 2.353 267 V HA 0.291 4.411 4.120 0.000 0.000 0.264 267 V C 0.656 176.786 176.094 0.061 0.000 1.049 267 V CA 0.224 62.521 62.300 -0.005 0.000 0.896 267 V CB -0.113 31.713 31.823 0.006 0.000 1.025 267 V HN 0.592 nan 8.190 nan 0.000 0.475 268 K N 3.337 123.721 120.400 -0.027 0.000 2.482 268 K HA 0.682 5.003 4.320 0.000 0.000 0.257 268 K C -0.465 176.077 176.600 -0.097 0.000 0.969 268 K CA -0.833 55.411 56.287 -0.071 0.000 0.842 268 K CB 2.546 34.869 32.500 -0.294 0.000 1.359 268 K HN 0.461 nan 8.250 nan 0.000 0.441 269 V N 0.382 120.239 119.914 -0.095 0.000 2.901 269 V HA 0.313 4.433 4.120 0.000 0.000 0.307 269 V C 0.906 176.940 176.094 -0.101 0.000 1.084 269 V CA 0.772 63.026 62.300 -0.078 0.000 1.184 269 V CB 0.235 32.019 31.823 -0.065 0.000 0.941 269 V HN 1.050 nan 8.190 nan 0.000 0.493 270 G N 2.606 111.361 108.800 -0.075 0.000 2.153 270 G HA2 -0.208 3.752 3.960 0.000 0.000 0.252 270 G HA3 -0.208 3.752 3.960 0.000 0.000 0.252 270 G C 0.197 175.049 174.900 -0.081 0.000 0.994 270 G CA 0.311 45.367 45.100 -0.075 0.000 0.698 270 G HN 0.905 nan 8.290 nan 0.000 0.521 271 R N 0.218 120.669 120.500 -0.081 0.000 2.310 271 R HA 0.296 4.636 4.340 0.000 0.000 0.324 271 R C -0.201 176.060 176.300 -0.064 0.000 0.955 271 R CA -0.790 55.260 56.100 -0.083 0.000 0.830 271 R CB 0.797 31.037 30.300 -0.101 0.000 1.154 271 R HN 0.419 nan 8.270 nan 0.000 0.458 272 N N 3.999 122.665 118.700 -0.057 0.000 2.521 272 N HA 0.078 4.818 4.740 0.000 0.000 0.236 272 N C 1.154 176.633 175.510 -0.052 0.000 1.067 272 N CA -0.201 52.821 53.050 -0.047 0.000 0.939 272 N CB 0.489 38.953 38.487 -0.037 0.000 1.201 272 N HN 0.486 nan 8.380 nan 0.000 0.511 273 L N 2.637 123.826 121.223 -0.056 0.000 2.081 273 L HA -0.246 4.095 4.340 0.000 0.000 0.212 273 L C 2.498 179.331 176.870 -0.063 0.000 1.080 273 L CA 1.415 56.216 54.840 -0.065 0.000 0.754 273 L CB -0.569 41.450 42.059 -0.067 0.000 0.893 273 L HN 0.624 nan 8.230 nan 0.000 0.433 274 A N 0.486 123.272 122.820 -0.055 0.000 1.877 274 A HA -0.195 4.125 4.320 0.000 0.000 0.216 274 A C 2.166 179.722 177.584 -0.047 0.000 1.186 274 A CA 1.573 53.577 52.037 -0.056 0.000 0.620 274 A CB -0.521 18.453 19.000 -0.043 0.000 0.822 274 A HN 0.277 nan 8.150 nan 0.000 0.443 275 I N 0.312 120.864 120.570 -0.030 0.000 2.208 275 I HA -0.228 3.942 4.170 0.000 0.000 0.245 275 I C 2.386 178.493 176.117 -0.017 0.000 1.097 275 I CA 1.254 62.547 61.300 -0.012 0.000 1.363 275 I CB -1.207 36.785 38.000 -0.013 0.000 1.051 275 I HN 0.239 nan 8.210 nan 0.000 0.413 276 I N 0.677 121.225 120.570 -0.035 0.000 2.202 276 I HA -0.233 3.937 4.170 0.000 0.000 0.242 276 I C 2.719 178.813 176.117 -0.039 0.000 1.091 276 I CA 1.449 62.727 61.300 -0.037 0.000 1.368 276 I CB -0.802 37.165 38.000 -0.055 0.000 1.058 276 I HN 0.145 nan 8.210 nan 0.000 0.410 277 I N 0.734 121.266 120.570 -0.062 0.000 2.163 277 I HA -0.321 3.849 4.170 0.000 0.000 0.243 277 I C 2.629 178.691 176.117 -0.090 0.000 1.085 277 I CA 1.476 62.727 61.300 -0.082 0.000 1.347 277 I CB -0.344 37.590 38.000 -0.110 0.000 1.044 277 I HN 0.315 nan 8.210 nan 0.000 0.408 278 E N 0.878 121.017 120.200 -0.101 0.000 2.058 278 E HA -0.214 4.136 4.350 0.000 0.000 0.194 278 E C 2.198 178.836 176.600 0.064 0.000 0.997 278 E CA 1.694 58.028 56.400 -0.110 0.000 0.801 278 E CB 0.107 29.769 29.700 -0.063 0.000 0.746 278 E HN 0.291 nan 8.360 nan 0.000 0.450 279 V N 0.970 120.923 119.914 0.066 0.000 2.809 279 V HA -0.149 3.972 4.120 0.000 0.000 0.256 279 V C 2.278 178.417 176.094 0.076 0.000 1.080 279 V CA 1.305 63.657 62.300 0.086 0.000 1.102 279 V CB -0.378 31.472 31.823 0.045 0.000 0.705 279 V HN 0.417 nan 8.190 nan 0.000 0.475 280 A N 0.327 123.177 122.820 0.049 0.000 1.898 280 A HA -0.038 4.282 4.320 0.000 0.000 0.216 280 A C 2.443 180.093 177.584 0.110 0.000 1.181 280 A CA 1.823 53.896 52.037 0.061 0.000 0.620 280 A CB -0.639 18.370 19.000 0.015 0.000 0.819 280 A HN 0.525 nan 8.150 nan 0.000 0.442 281 A N -0.724 122.143 122.820 0.078 0.000 1.873 281 A HA -0.116 4.204 4.320 0.000 0.000 0.215 281 A C 2.287 180.016 177.584 0.241 0.000 1.186 281 A CA 1.820 53.928 52.037 0.119 0.000 0.616 281 A CB -0.570 18.458 19.000 0.046 0.000 0.823 281 A HN 0.541 nan 8.150 nan 0.000 0.442 282 M N -0.282 119.461 119.600 0.240 0.000 2.073 282 M HA -0.228 4.252 4.480 0.000 0.000 0.258 282 M C 2.199 178.544 176.300 0.075 0.000 1.070 282 M CA 2.258 57.617 55.300 0.098 0.000 1.103 282 M CB -0.403 32.222 32.600 0.041 0.000 1.321 282 M HN 0.689 nan 8.290 nan 0.000 0.405 283 N N -0.583 118.176 118.700 0.098 0.000 2.142 283 N HA -0.198 4.542 4.740 0.000 0.000 0.186 283 N C 1.824 177.404 175.510 0.116 0.000 1.023 283 N CA 1.224 54.323 53.050 0.082 0.000 0.852 283 N CB -0.128 38.405 38.487 0.076 0.000 0.998 283 N HN 0.321 nan 8.380 nan 0.000 0.424 284 F N 2.230 122.197 119.950 0.029 0.000 2.095 284 F HA -0.148 4.379 4.527 0.000 0.000 0.298 284 F C 2.737 178.560 175.800 0.038 0.000 1.104 284 F CA 1.413 59.433 58.000 0.033 0.000 1.232 284 F CB -0.286 38.732 39.000 0.030 0.000 0.987 284 F HN -0.071 nan 8.300 nan 0.000 0.475 285 R N 0.191 120.856 120.500 0.275 0.000 2.096 285 R HA -0.130 4.210 4.340 0.000 0.000 0.235 285 R C 2.325 178.654 176.300 0.048 0.000 1.127 285 R CA 1.181 57.377 56.100 0.159 0.000 0.968 285 R CB -0.576 29.820 30.300 0.160 0.000 0.861 285 R HN 0.404 nan 8.270 nan 0.000 0.440 286 A N 1.109 123.955 122.820 0.043 0.000 1.898 286 A HA -0.153 4.167 4.320 0.000 0.000 0.216 286 A C 1.943 179.596 177.584 0.115 0.000 1.181 286 A CA 1.407 53.487 52.037 0.072 0.000 0.620 286 A CB -0.274 18.739 19.000 0.021 0.000 0.819 286 A HN 0.297 nan 8.150 nan 0.000 0.442 287 K N 0.298 120.699 120.400 0.001 0.000 2.097 287 K HA -0.124 4.196 4.320 0.000 0.000 0.206 287 K C 2.338 178.874 176.600 -0.106 0.000 1.049 287 K CA 1.596 57.850 56.287 -0.055 0.000 0.933 287 K CB -0.202 32.218 32.500 -0.133 0.000 0.717 287 K HN 0.660 nan 8.250 nan 0.000 0.442 288 S N 0.499 116.099 115.700 -0.167 0.000 2.453 288 S HA -0.066 4.404 4.470 0.000 0.000 0.231 288 S C 1.763 176.329 174.600 -0.055 0.000 1.005 288 S CA 0.758 58.868 58.200 -0.149 0.000 0.949 288 S CB -0.149 62.942 63.200 -0.182 0.000 0.774 288 S HN 0.195 nan 8.310 nan 0.000 0.510 289 M N 0.868 120.479 119.600 0.018 0.000 2.561 289 M HA 0.279 4.759 4.480 0.000 0.000 0.238 289 M C 1.401 177.645 176.300 -0.094 0.000 1.131 289 M CA 0.599 55.938 55.300 0.064 0.000 1.046 289 M CB 0.249 32.991 32.600 0.236 0.000 1.532 289 M HN 0.604 nan 8.290 nan 0.000 0.497 290 G N 0.194 108.901 108.800 -0.155 0.000 2.138 290 G HA2 -0.244 3.717 3.960 0.000 0.000 0.193 290 G HA3 -0.244 3.717 3.960 0.000 0.000 0.193 290 G C -0.546 174.065 174.900 -0.481 0.000 0.998 290 G CA -0.640 44.258 45.100 -0.337 0.000 0.668 290 G HN 0.502 nan 8.290 nan 0.000 0.516 291 Y N 1.053 121.330 120.300 -0.038 0.000 2.842 291 Y HA 0.511 5.061 4.550 0.000 0.000 0.334 291 Y C -0.113 175.771 175.900 -0.027 0.000 1.019 291 Y CA -1.433 56.651 58.100 -0.026 0.000 1.258 291 Y CB 1.262 39.708 38.460 -0.025 0.000 1.106 291 Y HN 0.092 nan 8.280 nan 0.000 0.545 292 D N 2.285 122.729 120.400 0.072 0.000 2.485 292 D HA 0.333 4.973 4.640 0.000 0.000 0.221 292 D C 1.005 177.346 176.300 0.069 0.000 1.112 292 D CA 0.058 54.087 54.000 0.048 0.000 0.911 292 D CB 1.323 42.128 40.800 0.007 0.000 1.019 292 D HN 0.618 nan 8.370 nan 0.000 0.516 293 A N 2.998 125.864 122.820 0.077 0.000 1.917 293 A HA -0.207 4.113 4.320 0.000 0.000 0.219 293 A C 2.065 179.714 177.584 0.108 0.000 1.182 293 A CA 1.898 53.985 52.037 0.084 0.000 0.633 293 A CB -0.487 18.544 19.000 0.051 0.000 0.819 293 A HN 0.563 nan 8.150 nan 0.000 0.448 294 T N -0.053 114.551 114.554 0.084 0.000 2.652 294 T HA -0.163 4.187 4.350 0.000 0.000 0.267 294 T C 1.944 176.727 174.700 0.138 0.000 1.039 294 T CA 1.800 63.966 62.100 0.110 0.000 1.153 294 T CB -0.241 68.669 68.868 0.069 0.000 0.863 294 T HN 0.569 nan 8.240 nan 0.000 0.428 295 K N 0.442 120.889 120.400 0.079 0.000 2.097 295 K HA -0.075 4.245 4.320 0.000 0.000 0.206 295 K C 2.582 179.211 176.600 0.048 0.000 1.049 295 K CA 1.451 57.768 56.287 0.049 0.000 0.933 295 K CB -0.292 32.219 32.500 0.018 0.000 0.717 295 K HN 0.285 nan 8.250 nan 0.000 0.442 296 T N 0.934 115.532 114.554 0.074 0.000 2.737 296 T HA -0.139 4.211 4.350 0.000 0.000 0.265 296 T C 1.465 176.215 174.700 0.083 0.000 1.038 296 T CA 1.126 63.268 62.100 0.070 0.000 1.144 296 T CB -0.337 68.586 68.868 0.092 0.000 0.866 296 T HN 0.225 nan 8.240 nan 0.000 0.434 297 F N 2.005 121.957 119.950 0.004 0.000 2.102 297 F HA -0.112 4.415 4.527 0.000 0.000 0.298 297 F C 2.358 178.151 175.800 -0.012 0.000 1.105 297 F CA 1.473 59.474 58.000 0.002 0.000 1.239 297 F CB -0.187 38.817 39.000 0.006 0.000 0.991 297 F HN 0.152 nan 8.300 nan 0.000 0.474 298 E N 0.274 120.442 120.200 -0.053 0.000 2.118 298 E HA -0.292 4.058 4.350 0.000 0.000 0.195 298 E C 2.188 178.643 176.600 -0.241 0.000 0.992 298 E CA 1.459 57.761 56.400 -0.162 0.000 0.804 298 E CB -0.281 29.414 29.700 -0.009 0.000 0.741 298 E HN 0.426 nan 8.360 nan 0.000 0.458 299 K N 0.819 121.110 120.400 -0.180 0.000 2.057 299 K HA -0.161 4.159 4.320 0.000 0.000 0.207 299 K C 1.763 178.169 176.600 -0.325 0.000 1.049 299 K CA 1.296 57.443 56.287 -0.233 0.000 0.931 299 K CB 0.050 32.476 32.500 -0.124 0.000 0.714 299 K HN 0.041 nan 8.250 nan 0.000 0.440 300 N N 1.113 119.676 118.700 -0.228 0.000 2.270 300 N HA -0.139 4.601 4.740 0.000 0.000 0.181 300 N C 1.759 177.112 175.510 -0.263 0.000 1.016 300 N CA 0.662 53.616 53.050 -0.160 0.000 0.870 300 N CB -0.158 38.262 38.487 -0.112 0.000 0.979 300 N HN 0.169 nan 8.380 nan 0.000 0.431 301 L N 1.850 122.790 121.223 -0.472 0.000 2.093 301 L HA -0.052 4.288 4.340 0.000 0.000 0.208 301 L C 1.410 178.143 176.870 -0.230 0.000 1.085 301 L CA 1.576 56.158 54.840 -0.430 0.000 0.755 301 L CB -0.871 40.830 42.059 -0.597 0.000 0.904 301 L HN 0.115 nan 8.230 nan 0.000 0.435 302 N N -1.869 116.681 118.700 -0.249 0.000 2.142 302 N HA -0.179 4.561 4.740 0.000 0.000 0.186 302 N C 1.658 177.100 175.510 -0.113 0.000 1.023 302 N CA 0.931 53.866 53.050 -0.191 0.000 0.852 302 N CB -0.171 38.165 38.487 -0.252 0.000 0.998 302 N HN 0.443 nan 8.380 nan 0.000 0.424 303 H N 0.793 119.822 119.070 -0.069 0.000 2.353 303 H HA -0.073 4.483 4.556 0.000 0.000 0.300 303 H C 2.163 177.478 175.328 -0.021 0.000 1.090 303 H CA 0.750 56.774 56.048 -0.041 0.000 1.327 303 H CB -0.455 29.271 29.762 -0.060 0.000 1.383 303 H HN 0.183 nan 8.280 nan 0.000 0.508 304 L N 0.722 121.981 121.223 0.060 0.000 2.017 304 L HA -0.092 4.248 4.340 0.000 0.000 0.208 304 L C 2.309 179.235 176.870 0.093 0.000 1.073 304 L CA 1.275 56.136 54.840 0.035 0.000 0.745 304 L CB -0.691 41.352 42.059 -0.026 0.000 0.894 304 L HN 0.103 nan 8.230 nan 0.000 0.432 305 I N -0.511 120.081 120.570 0.036 0.000 2.179 305 I HA -0.293 3.877 4.170 0.000 0.000 0.242 305 I C 2.512 178.662 176.117 0.056 0.000 1.088 305 I CA 1.610 62.931 61.300 0.035 0.000 1.357 305 I CB -0.342 37.656 38.000 -0.003 0.000 1.051 305 I HN 0.436 nan 8.210 nan 0.000 0.409 306 E N 0.761 121.000 120.200 0.066 0.000 2.005 306 E HA -0.350 4.000 4.350 0.000 0.000 0.198 306 E C 2.347 179.002 176.600 0.091 0.000 1.010 306 E CA 1.722 58.165 56.400 0.072 0.000 0.825 306 E CB -0.313 29.444 29.700 0.095 0.000 0.769 306 E HN 0.499 nan 8.360 nan 0.000 0.456 307 H N 0.595 119.679 119.070 0.023 0.000 2.496 307 H HA -0.136 4.420 4.556 0.000 0.000 0.296 307 H C 1.439 176.771 175.328 0.007 0.000 1.107 307 H CA 1.933 57.989 56.048 0.013 0.000 1.263 307 H CB -0.177 29.592 29.762 0.012 0.000 1.369 307 H HN 0.305 nan 8.280 nan 0.000 0.541 308 N N 0.195 118.942 118.700 0.077 0.000 2.333 308 N HA -0.097 4.643 4.740 0.000 0.000 0.178 308 N C 1.128 176.609 175.510 -0.048 0.000 1.018 308 N CA 0.597 53.653 53.050 0.009 0.000 0.882 308 N CB 0.114 38.651 38.487 0.084 0.000 0.984 308 N HN 0.628 nan 8.380 nan 0.000 0.434 309 E N 1.063 121.245 120.200 -0.030 0.000 2.428 309 E HA -0.062 4.288 4.350 0.000 0.000 0.199 309 E C -0.610 175.958 176.600 -0.052 0.000 1.172 309 E CA 0.515 56.897 56.400 -0.030 0.000 0.941 309 E CB -0.042 29.651 29.700 -0.013 0.000 1.001 309 E HN 0.203 nan 8.360 nan 0.000 0.501 310 E N 0.929 121.072 120.200 -0.095 0.000 3.588 310 E HA 0.293 4.643 4.350 0.000 0.000 0.213 310 E C -0.222 176.315 176.600 -0.105 0.000 1.168 310 E CA 0.131 56.468 56.400 -0.105 0.000 1.254 310 E CB 1.200 30.809 29.700 -0.152 0.000 1.302 310 E HN 0.442 nan 8.360 nan 0.000 0.429 311 T N 0.000 114.516 114.554 -0.064 0.000 3.816 311 T HA 0.000 4.350 4.350 0.000 0.000 0.228 311 T CA 0.000 62.073 62.100 -0.046 0.000 1.349 311 T CB 0.000 68.850 68.868 -0.030 0.000 0.612 311 T HN 0.000 nan 8.240 nan 0.000 0.658