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 2wst_1_C DATA FIRST_RESID 116 DATA SEQUENCE LVYPTLWTGP APEANVTFSG ENSPSGILRL CLSRTGGTVI GTLSVQGSLT DATA SEQUENCE NPSTGQTLGM NLYFDADGNV LSESNLVRGS WGMKDQDTLV TPIANGQYLM DATA SEQUENCE PNLTAYPRLI QTLTSSYIYT QAHLDHNNSV VDIKIGLNTD LRPTAAYGLS DATA SEQUENCE FTMTFTNSPP TSFGTDLVQF GYLGQD 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 116 L HA 0.000 nan 4.340 nan 0.000 0.249 116 L C 0.000 176.583 176.870 -0.479 0.000 1.165 116 L CA 0.000 54.595 54.840 -0.409 0.000 0.813 116 L CB 0.000 41.703 42.059 -0.594 0.000 0.961 117 V N 2.891 122.524 119.914 -0.468 0.000 2.482 117 V HA 0.489 4.609 4.120 0.000 0.000 0.295 117 V C -0.872 174.994 176.094 -0.379 0.000 1.026 117 V CA -0.643 61.424 62.300 -0.388 0.000 0.856 117 V CB 1.652 33.356 31.823 -0.199 0.000 1.001 117 V HN 0.525 nan 8.190 nan 0.000 0.424 118 Y N 6.343 126.549 120.300 -0.156 0.000 2.301 118 Y HA 0.460 5.010 4.550 0.000 0.000 0.328 118 Y C -1.232 174.603 175.900 -0.108 0.000 1.242 118 Y CA -1.713 56.300 58.100 -0.145 0.000 1.323 118 Y CB 0.297 38.671 38.460 -0.144 0.000 1.266 118 Y HN 0.460 nan 8.280 nan 0.000 0.527 119 P HA 0.233 nan 4.420 nan 0.000 0.289 119 P C -1.037 176.218 177.300 -0.075 0.000 1.299 119 P CA -0.503 62.584 63.100 -0.022 0.000 0.766 119 P CB 0.775 32.468 31.700 -0.011 0.000 1.226 120 T N 0.353 114.794 114.554 -0.187 0.000 2.840 120 T HA 0.515 4.865 4.350 0.000 0.000 0.287 120 T C -0.186 174.294 174.700 -0.367 0.000 0.991 120 T CA -0.421 61.513 62.100 -0.276 0.000 0.964 120 T CB 0.451 69.082 68.868 -0.394 0.000 0.954 120 T HN 0.163 nan 8.240 nan 0.000 0.438 121 L N 4.525 125.561 121.223 -0.311 0.000 2.317 121 L HA 0.842 5.182 4.340 0.000 0.000 0.281 121 L C -0.698 175.903 176.870 -0.449 0.000 1.024 121 L CA -0.821 53.722 54.840 -0.494 0.000 0.810 121 L CB 1.177 42.940 42.059 -0.493 0.000 1.240 121 L HN 0.712 nan 8.230 nan 0.000 0.427 122 W N 0.958 121.764 121.300 -0.824 0.000 2.989 122 W HA 0.327 4.987 4.660 0.000 0.000 0.344 122 W C 0.109 176.505 176.519 -0.205 0.000 1.233 122 W CA -1.070 56.036 57.345 -0.398 0.000 1.187 122 W CB 0.429 29.799 29.460 -0.151 0.000 1.443 122 W HN 0.447 nan 8.180 nan 0.000 0.573 123 T N -0.205 114.443 114.554 0.157 0.000 3.194 123 T HA 0.457 4.807 4.350 0.000 0.000 0.251 123 T C 0.897 175.369 174.700 -0.379 0.000 1.132 123 T CA 0.853 62.982 62.100 0.049 0.000 1.028 123 T CB -0.906 68.039 68.868 0.129 0.000 0.976 123 T HN 2.025 nan 8.240 nan 0.000 0.535 124 G N 2.333 110.452 108.800 -1.134 0.000 2.746 124 G HA2 -0.069 3.891 3.960 0.000 0.000 0.685 124 G HA3 -0.069 3.891 3.960 0.000 0.000 0.685 124 G C -2.091 172.077 174.900 -1.221 0.000 1.350 124 G CA -0.391 43.772 45.100 -1.562 0.000 0.837 124 G HN 0.151 nan 8.290 nan 0.000 0.564 125 P HA 0.272 nan 4.420 nan 0.000 0.217 125 P C 0.761 177.913 177.300 -0.247 0.000 1.154 125 P CA 2.154 64.955 63.100 -0.497 0.000 0.841 125 P CB 0.454 31.978 31.700 -0.293 0.000 0.790 126 A N 0.792 123.478 122.820 -0.224 0.000 3.317 126 A HA 0.492 4.812 4.320 0.000 0.000 0.307 126 A C -2.331 175.177 177.584 -0.128 0.000 1.003 126 A CA -1.022 50.936 52.037 -0.132 0.000 0.882 126 A CB -0.265 18.682 19.000 -0.088 0.000 1.136 126 A HN 0.094 nan 8.150 nan 0.000 0.488 127 P HA 0.336 nan 4.420 nan 0.000 0.274 127 P C -0.155 177.099 177.300 -0.077 0.000 1.246 127 P CA 0.027 63.059 63.100 -0.114 0.000 0.795 127 P CB 1.027 32.660 31.700 -0.111 0.000 1.006 128 E N -0.217 119.944 120.200 -0.064 0.000 2.330 128 E HA 0.459 4.809 4.350 0.000 0.000 0.256 128 E C -0.080 176.487 176.600 -0.055 0.000 1.146 128 E CA -1.070 55.298 56.400 -0.053 0.000 0.945 128 E CB 0.538 30.212 29.700 -0.043 0.000 1.182 128 E HN 0.538 nan 8.360 nan 0.000 0.480 129 A N 2.387 125.175 122.820 -0.053 0.000 2.572 129 A HA -0.097 4.223 4.320 0.000 0.000 0.256 129 A C 0.335 177.877 177.584 -0.070 0.000 1.041 129 A CA 0.500 52.499 52.037 -0.065 0.000 0.790 129 A CB -0.579 18.387 19.000 -0.057 0.000 0.947 129 A HN 0.637 nan 8.150 nan 0.000 0.518 130 N N 1.186 119.832 118.700 -0.089 0.000 2.142 130 N HA 0.185 4.925 4.740 0.000 0.000 0.233 130 N C -0.731 174.704 175.510 -0.125 0.000 1.335 130 N CA 0.436 53.437 53.050 -0.082 0.000 0.837 130 N CB 0.353 38.811 38.487 -0.048 0.000 1.238 130 N HN 0.697 nan 8.380 nan 0.000 0.501 131 V N 0.374 120.165 119.914 -0.206 0.000 2.733 131 V HA 0.683 4.803 4.120 0.000 0.000 0.306 131 V C -1.333 174.474 176.094 -0.477 0.000 1.084 131 V CA -0.199 61.908 62.300 -0.321 0.000 0.905 131 V CB 1.910 33.514 31.823 -0.366 0.000 1.010 131 V HN 0.240 nan 8.190 nan 0.000 0.424 132 T N 7.168 121.488 114.554 -0.390 0.000 2.771 132 T HA 0.628 4.978 4.350 0.000 0.000 0.281 132 T C -0.572 173.928 174.700 -0.333 0.000 0.982 132 T CA -0.017 61.889 62.100 -0.324 0.000 0.978 132 T CB 0.856 69.642 68.868 -0.136 0.000 0.930 132 T HN 0.447 nan 8.240 nan 0.000 0.447 133 F N 1.149 121.108 119.950 0.015 0.000 2.371 133 F HA 0.329 4.856 4.527 0.000 0.000 0.329 133 F C 1.284 177.097 175.800 0.021 0.000 1.107 133 F CA -1.012 57.005 58.000 0.028 0.000 1.137 133 F CB 0.710 39.740 39.000 0.050 0.000 1.214 133 F HN 0.435 nan 8.300 nan 0.000 0.536 134 S N 1.692 117.530 115.700 0.230 0.000 2.670 134 S HA 0.300 4.770 4.470 0.000 0.000 0.308 134 S C 1.018 175.683 174.600 0.108 0.000 1.232 134 S CA 0.572 58.849 58.200 0.127 0.000 1.126 134 S CB -0.253 63.010 63.200 0.106 0.000 0.897 134 S HN 1.129 nan 8.310 nan 0.000 0.508 135 G N 2.452 111.300 108.800 0.078 0.000 2.259 135 G HA2 -0.178 3.782 3.960 0.000 0.000 0.217 135 G HA3 -0.178 3.782 3.960 0.000 0.000 0.217 135 G C -0.212 174.724 174.900 0.061 0.000 1.001 135 G CA -0.512 44.624 45.100 0.060 0.000 0.627 135 G HN 0.592 nan 8.290 nan 0.000 0.501 136 E N 1.108 121.359 120.200 0.085 0.000 2.301 136 E HA 0.312 4.662 4.350 0.000 0.000 0.275 136 E C 1.233 177.856 176.600 0.038 0.000 1.030 136 E CA -0.024 56.420 56.400 0.074 0.000 0.852 136 E CB 1.032 30.805 29.700 0.121 0.000 1.060 136 E HN 0.466 nan 8.360 nan 0.000 0.401 137 N N 0.213 118.929 118.700 0.026 0.000 2.333 137 N HA -0.110 4.630 4.740 0.000 0.000 0.178 137 N C 0.132 175.642 175.510 0.001 0.000 1.018 137 N CA 0.303 53.361 53.050 0.012 0.000 0.882 137 N CB 0.151 38.644 38.487 0.011 0.000 0.984 137 N HN 0.213 nan 8.380 nan 0.000 0.434 138 S N -0.511 115.189 115.700 -0.000 0.000 2.638 138 S HA 0.667 5.137 4.470 0.000 0.000 0.302 138 S C -3.052 171.528 174.600 -0.034 0.000 1.096 138 S CA -1.590 56.600 58.200 -0.016 0.000 0.953 138 S CB 1.706 64.900 63.200 -0.011 0.000 1.107 138 S HN -0.011 nan 8.310 nan 0.000 0.503 139 P HA 0.256 nan 4.420 nan 0.000 0.271 139 P C 0.050 177.302 177.300 -0.079 0.000 1.226 139 P CA -0.280 62.755 63.100 -0.108 0.000 0.765 139 P CB 0.705 32.341 31.700 -0.108 0.000 0.835 140 S N 1.635 117.283 115.700 -0.087 0.000 2.855 140 S HA 0.539 5.009 4.470 0.000 0.000 0.249 140 S C 0.413 175.045 174.600 0.053 0.000 1.033 140 S CA -0.405 57.807 58.200 0.020 0.000 1.038 140 S CB -0.223 63.058 63.200 0.135 0.000 0.960 140 S HN 0.525 nan 8.310 nan 0.000 0.548 141 G N 0.808 109.532 108.800 -0.127 0.000 2.660 141 G HA2 0.691 4.651 3.960 0.000 0.000 0.294 141 G HA3 0.691 4.651 3.960 0.000 0.000 0.294 141 G C -1.461 173.366 174.900 -0.122 0.000 1.369 141 G CA -0.865 44.177 45.100 -0.097 0.000 0.912 141 G HN 0.361 nan 8.290 nan 0.000 0.479 142 I N 1.138 121.667 120.570 -0.068 0.000 2.410 142 I HA 0.300 4.470 4.170 0.000 0.000 0.286 142 I C -0.984 175.108 176.117 -0.041 0.000 1.009 142 I CA -0.698 60.564 61.300 -0.063 0.000 1.111 142 I CB 1.917 39.884 38.000 -0.055 0.000 1.262 142 I HN 0.220 nan 8.210 nan 0.000 0.443 143 L N 7.636 128.829 121.223 -0.050 0.000 2.272 143 L HA 0.473 4.813 4.340 0.000 0.000 0.289 143 L C -0.288 176.578 176.870 -0.008 0.000 1.032 143 L CA -0.047 54.770 54.840 -0.039 0.000 0.810 143 L CB 0.717 42.735 42.059 -0.069 0.000 1.205 143 L HN 0.470 nan 8.230 nan 0.000 0.422 144 R N 5.576 126.080 120.500 0.006 0.000 2.272 144 R HA 0.566 4.906 4.340 0.000 0.000 0.323 144 R C -1.492 174.862 176.300 0.090 0.000 1.002 144 R CA -0.752 55.367 56.100 0.030 0.000 0.900 144 R CB 1.131 31.441 30.300 0.016 0.000 1.151 144 R HN 0.460 nan 8.270 nan 0.000 0.507 145 L N 2.628 123.957 121.223 0.178 0.000 2.401 145 L HA 0.598 4.938 4.340 0.000 0.000 0.266 145 L C -1.500 175.606 176.870 0.392 0.000 0.991 145 L CA -0.734 54.281 54.840 0.291 0.000 0.818 145 L CB 2.104 44.378 42.059 0.358 0.000 1.321 145 L HN 0.707 nan 8.230 nan 0.000 0.413 146 C N 5.625 125.125 119.300 0.333 0.000 2.811 146 C HA 0.700 5.160 4.460 0.000 0.000 0.352 146 C C -1.544 173.543 174.990 0.163 0.000 1.098 146 C CA -0.819 58.375 59.018 0.294 0.000 1.295 146 C CB 0.724 28.639 27.740 0.292 0.000 1.758 146 C HN 0.809 nan 8.230 nan 0.000 0.488 147 L N 5.323 126.616 121.223 0.117 0.000 2.333 147 L HA 0.682 5.022 4.340 0.000 0.000 0.280 147 L C 0.095 176.920 176.870 -0.076 0.000 1.004 147 L CA 0.100 54.957 54.840 0.029 0.000 0.820 147 L CB 2.019 44.161 42.059 0.139 0.000 1.247 147 L HN 0.729 nan 8.230 nan 0.000 0.416 148 S N 2.150 117.776 115.700 -0.123 0.000 2.634 148 S HA 0.733 5.203 4.470 0.000 0.000 0.296 148 S C -0.923 173.585 174.600 -0.153 0.000 1.104 148 S CA -0.802 57.319 58.200 -0.131 0.000 0.920 148 S CB 2.768 65.893 63.200 -0.125 0.000 1.111 148 S HN 0.579 nan 8.310 nan 0.000 0.493 149 R N 0.211 120.637 120.500 -0.124 0.000 2.725 149 R HA 0.699 5.039 4.340 0.000 0.000 0.277 149 R C -1.595 174.672 176.300 -0.055 0.000 0.987 149 R CA -0.307 55.690 56.100 -0.172 0.000 0.901 149 R CB 2.019 32.099 30.300 -0.367 0.000 1.207 149 R HN 0.644 nan 8.270 nan 0.000 0.463 150 T N 1.889 116.399 114.554 -0.073 0.000 2.952 150 T HA 0.530 4.880 4.350 0.000 0.000 0.305 150 T C 0.452 175.154 174.700 0.004 0.000 1.064 150 T CA 0.647 62.757 62.100 0.016 0.000 1.008 150 T CB 1.251 70.113 68.868 -0.009 0.000 1.078 150 T HN 0.936 nan 8.240 nan 0.000 0.459 151 G N 3.954 112.811 108.800 0.095 0.000 2.685 151 G HA2 -0.272 3.688 3.960 0.000 0.000 0.329 151 G HA3 -0.272 3.688 3.960 0.000 0.000 0.329 151 G C 1.126 176.025 174.900 -0.001 0.000 1.271 151 G CA 0.760 45.904 45.100 0.074 0.000 1.003 151 G HN 1.637 nan 8.290 nan 0.000 0.549 152 G N -0.640 108.146 108.800 -0.024 0.000 2.986 152 G HA2 0.436 4.396 3.960 0.000 0.000 0.213 152 G HA3 0.436 4.396 3.960 0.000 0.000 0.213 152 G C 0.560 175.415 174.900 -0.076 0.000 1.156 152 G CA 1.441 46.513 45.100 -0.046 0.000 0.763 152 G HN 0.925 nan 8.290 nan 0.000 0.547 153 T N 0.949 115.445 114.554 -0.097 0.000 2.794 153 T HA 0.502 4.852 4.350 0.000 0.000 0.280 153 T C -0.384 174.185 174.700 -0.218 0.000 0.987 153 T CA -0.339 61.691 62.100 -0.118 0.000 0.993 153 T CB 2.577 71.402 68.868 -0.073 0.000 0.939 153 T HN -0.139 nan 8.240 nan 0.000 0.449 154 V N 4.665 124.373 119.914 -0.343 0.000 2.481 154 V HA 0.481 4.601 4.120 0.000 0.000 0.286 154 V C -0.062 175.742 176.094 -0.484 0.000 1.042 154 V CA -0.676 61.335 62.300 -0.481 0.000 0.928 154 V CB 1.191 32.542 31.823 -0.786 0.000 0.986 154 V HN 0.764 nan 8.190 nan 0.000 0.462 155 I N 3.725 124.082 120.570 -0.355 0.000 2.418 155 I HA 0.606 4.776 4.170 0.000 0.000 0.287 155 I C 0.589 176.475 176.117 -0.384 0.000 1.008 155 I CA -0.228 60.876 61.300 -0.325 0.000 1.104 155 I CB 1.856 39.732 38.000 -0.207 0.000 1.264 155 I HN 0.713 nan 8.210 nan 0.000 0.438 156 G N 3.272 111.661 108.800 -0.684 0.000 2.388 156 G HA2 0.683 4.643 3.960 0.000 0.000 0.330 156 G HA3 0.683 4.643 3.960 0.000 0.000 0.330 156 G C -0.543 173.945 174.900 -0.686 0.000 1.142 156 G CA -0.379 44.195 45.100 -0.877 0.000 0.908 156 G HN 0.535 nan 8.290 nan 0.000 0.473 157 T N -1.145 113.259 114.554 -0.251 0.000 2.863 157 T HA 0.705 5.055 4.350 0.000 0.000 0.285 157 T C -1.004 173.756 174.700 0.101 0.000 1.009 157 T CA -0.846 61.222 62.100 -0.054 0.000 0.989 157 T CB 1.948 70.818 68.868 0.003 0.000 1.004 157 T HN 0.812 nan 8.240 nan 0.000 0.455 158 L N 1.903 123.217 121.223 0.151 0.000 2.526 158 L HA 0.785 5.125 4.340 0.000 0.000 0.263 158 L C -0.999 175.935 176.870 0.108 0.000 0.943 158 L CA -0.075 54.862 54.840 0.161 0.000 0.859 158 L CB 2.130 44.353 42.059 0.273 0.000 1.313 158 L HN 1.183 nan 8.230 nan 0.000 0.406 159 S N 3.347 119.088 115.700 0.069 0.000 2.541 159 S HA 0.956 5.426 4.470 0.000 0.000 0.271 159 S C -1.467 173.165 174.600 0.054 0.000 1.133 159 S CA -0.647 57.596 58.200 0.071 0.000 0.876 159 S CB 1.894 65.135 63.200 0.068 0.000 1.105 159 S HN 0.590 nan 8.310 nan 0.000 0.470 160 V N 2.206 122.176 119.914 0.094 0.000 2.789 160 V HA 0.695 4.815 4.120 0.000 0.000 0.311 160 V C -0.716 175.439 176.094 0.102 0.000 1.073 160 V CA -0.538 61.831 62.300 0.115 0.000 0.921 160 V CB 1.724 33.676 31.823 0.215 0.000 1.009 160 V HN 1.024 nan 8.190 nan 0.000 0.426 161 Q N 1.941 121.726 119.800 -0.025 0.000 2.323 161 Q HA 0.772 5.112 4.340 0.000 0.000 0.271 161 Q C -0.671 175.126 176.000 -0.337 0.000 1.048 161 Q CA -0.368 55.292 55.803 -0.239 0.000 0.792 161 Q CB 2.457 31.118 28.738 -0.128 0.000 1.280 161 Q HN 1.030 nan 8.270 nan 0.000 0.441 162 G N 0.951 109.233 108.800 -0.863 0.000 2.649 162 G HA2 0.671 4.631 3.960 0.000 0.000 0.290 162 G HA3 0.671 4.631 3.960 0.000 0.000 0.290 162 G C -1.579 173.044 174.900 -0.462 0.000 1.426 162 G CA -0.414 44.442 45.100 -0.407 0.000 0.794 162 G HN 0.766 nan 8.290 nan 0.000 0.483 163 S N -0.391 115.276 115.700 -0.055 0.000 2.533 163 S HA 0.652 5.122 4.470 0.000 0.000 0.271 163 S C -1.224 173.416 174.600 0.066 0.000 1.143 163 S CA -0.904 57.288 58.200 -0.015 0.000 0.891 163 S CB 1.785 64.966 63.200 -0.032 0.000 1.105 163 S HN 0.583 nan 8.310 nan 0.000 0.468 164 L N 3.244 124.482 121.223 0.025 0.000 2.276 164 L HA 0.432 4.772 4.340 0.000 0.000 0.286 164 L C 1.884 178.766 176.870 0.021 0.000 1.061 164 L CA -0.118 54.736 54.840 0.023 0.000 0.807 164 L CB 0.586 42.618 42.059 -0.045 0.000 1.177 164 L HN 1.153 nan 8.230 nan 0.000 0.429 165 T N -0.888 113.690 114.554 0.040 0.000 3.113 165 T HA -0.018 4.332 4.350 0.000 0.000 0.263 165 T C 0.645 175.350 174.700 0.009 0.000 1.143 165 T CA 0.160 62.274 62.100 0.023 0.000 1.090 165 T CB -0.316 68.570 68.868 0.030 0.000 0.922 165 T HN 0.672 nan 8.240 nan 0.000 0.521 166 N N 0.730 119.432 118.700 0.004 0.000 2.405 166 N HA 0.434 5.174 4.740 0.000 0.000 0.285 166 N C -3.562 171.933 175.510 -0.024 0.000 1.262 166 N CA -2.402 50.643 53.050 -0.008 0.000 0.773 166 N CB 1.108 39.594 38.487 -0.002 0.000 1.490 166 N HN -0.076 nan 8.380 nan 0.000 0.486 167 P HA 0.215 nan 4.420 nan 0.000 0.279 167 P C -0.742 176.529 177.300 -0.048 0.000 1.318 167 P CA -0.152 62.921 63.100 -0.046 0.000 0.819 167 P CB 0.178 31.854 31.700 -0.040 0.000 0.927 168 S N 2.252 117.912 115.700 -0.067 0.000 2.422 168 S HA 0.122 4.592 4.470 0.000 0.000 0.283 168 S C 0.712 175.275 174.600 -0.061 0.000 1.163 168 S CA -0.049 58.114 58.200 -0.062 0.000 1.054 168 S CB -0.298 62.852 63.200 -0.082 0.000 0.967 168 S HN 0.332 nan 8.310 nan 0.000 0.499 169 T N 4.303 118.832 114.554 -0.041 0.000 3.416 169 T HA 0.397 4.748 4.350 0.000 0.000 0.247 169 T C 0.559 175.241 174.700 -0.030 0.000 0.973 169 T CA 0.027 62.106 62.100 -0.034 0.000 1.166 169 T CB -0.613 68.241 68.868 -0.023 0.000 1.040 169 T HN 0.792 nan 8.240 nan 0.000 0.746 170 G N 1.871 110.647 108.800 -0.040 0.000 2.378 170 G HA2 0.201 4.161 3.960 0.000 0.000 0.306 170 G HA3 0.201 4.161 3.960 0.000 0.000 0.306 170 G C 0.103 174.981 174.900 -0.037 0.000 1.413 170 G CA -0.575 44.508 45.100 -0.029 0.000 1.123 170 G HN 0.394 nan 8.290 nan 0.000 0.587 171 Q N 0.697 120.489 119.800 -0.014 0.000 2.119 171 Q HA -0.026 4.314 4.340 0.000 0.000 0.201 171 Q C 1.537 177.575 176.000 0.063 0.000 0.972 171 Q CA 1.524 57.332 55.803 0.008 0.000 0.847 171 Q CB 0.138 28.886 28.738 0.017 0.000 0.903 171 Q HN 0.593 nan 8.270 nan 0.000 0.433 172 T N -0.576 114.007 114.554 0.048 0.000 2.874 172 T HA 0.488 4.838 4.350 0.000 0.000 0.281 172 T C -1.048 173.689 174.700 0.062 0.000 0.994 172 T CA -0.598 61.544 62.100 0.070 0.000 1.015 172 T CB 0.916 69.803 68.868 0.031 0.000 1.028 172 T HN 0.173 nan 8.240 nan 0.000 0.523 173 L N 1.843 123.116 121.223 0.084 0.000 2.565 173 L HA 0.748 5.088 4.340 0.000 0.000 0.261 173 L C -0.527 176.399 176.870 0.093 0.000 0.932 173 L CA 0.001 54.876 54.840 0.059 0.000 0.878 173 L CB 1.871 43.940 42.059 0.016 0.000 1.333 173 L HN 0.901 nan 8.230 nan 0.000 0.409 174 G N 4.750 113.623 108.800 0.122 0.000 2.659 174 G HA2 0.716 4.676 3.960 0.000 0.000 0.296 174 G HA3 0.716 4.676 3.960 0.000 0.000 0.296 174 G C -1.581 173.433 174.900 0.190 0.000 1.369 174 G CA -0.682 44.503 45.100 0.142 0.000 0.937 174 G HN 0.713 nan 8.290 nan 0.000 0.485 175 M N 0.732 120.439 119.600 0.179 0.000 2.324 175 M HA 0.548 5.028 4.480 0.000 0.000 0.288 175 M C -1.925 174.400 176.300 0.042 0.000 1.097 175 M CA -1.014 54.360 55.300 0.122 0.000 0.928 175 M CB 2.425 35.113 32.600 0.146 0.000 1.648 175 M HN 0.254 nan 8.290 nan 0.000 0.460 176 N N 3.311 121.920 118.700 -0.151 0.000 2.400 176 N HA 0.663 5.403 4.740 0.000 0.000 0.288 176 N C -1.533 173.567 175.510 -0.683 0.000 1.024 176 N CA -0.425 52.369 53.050 -0.426 0.000 0.894 176 N CB 2.012 40.156 38.487 -0.571 0.000 1.173 176 N HN 0.584 nan 8.380 nan 0.000 0.487 177 L N 2.982 123.819 121.223 -0.644 0.000 2.307 177 L HA 0.432 4.772 4.340 0.000 0.000 0.284 177 L C -0.901 175.399 176.870 -0.950 0.000 1.023 177 L CA -0.578 53.784 54.840 -0.798 0.000 0.810 177 L CB 0.308 41.997 42.059 -0.616 0.000 1.231 177 L HN 0.376 nan 8.230 nan 0.000 0.423 178 Y N 3.353 123.264 120.300 -0.649 0.000 2.376 178 Y HA 0.638 5.188 4.550 0.000 0.000 0.340 178 Y C -0.487 175.050 175.900 -0.606 0.000 0.965 178 Y CA -1.062 56.756 58.100 -0.469 0.000 1.078 178 Y CB 1.222 39.542 38.460 -0.234 0.000 1.193 178 Y HN 0.295 nan 8.280 nan 0.000 0.452 179 F N 1.932 121.988 119.950 0.176 0.000 2.538 179 F HA 0.404 4.931 4.527 0.000 0.000 0.325 179 F C 0.352 176.262 175.800 0.182 0.000 1.066 179 F CA -1.205 56.898 58.000 0.171 0.000 0.946 179 F CB 1.171 40.301 39.000 0.218 0.000 1.199 179 F HN 0.500 nan 8.300 nan 0.000 0.473 180 D N 1.021 121.636 120.400 0.358 0.000 2.425 180 D HA 0.300 4.940 4.640 0.000 0.000 0.274 180 D C 1.138 177.614 176.300 0.293 0.000 1.242 180 D CA -0.212 53.929 54.000 0.235 0.000 1.060 180 D CB 0.011 40.914 40.800 0.172 0.000 1.112 180 D HN 0.521 nan 8.370 nan 0.000 0.561 181 A N -0.650 122.284 122.820 0.190 0.000 1.972 181 A HA -0.144 4.176 4.320 0.000 0.000 0.219 181 A C 1.415 179.147 177.584 0.247 0.000 1.169 181 A CA 1.538 53.701 52.037 0.210 0.000 0.635 181 A CB -0.508 18.551 19.000 0.099 0.000 0.810 181 A HN 0.542 nan 8.150 nan 0.000 0.446 182 D N -1.671 118.841 120.400 0.186 0.000 2.349 182 D HA 0.270 4.910 4.640 0.000 0.000 0.214 182 D C 1.251 177.637 176.300 0.143 0.000 1.063 182 D CA 0.977 55.053 54.000 0.127 0.000 0.847 182 D CB 0.270 41.136 40.800 0.110 0.000 0.933 182 D HN 0.583 nan 8.370 nan 0.000 0.513 183 G N 1.324 110.259 108.800 0.225 0.000 2.141 183 G HA2 -0.242 3.718 3.960 0.000 0.000 0.242 183 G HA3 -0.242 3.718 3.960 0.000 0.000 0.242 183 G C 0.166 175.372 174.900 0.511 0.000 0.982 183 G CA -0.460 44.778 45.100 0.231 0.000 0.662 183 G HN 0.212 nan 8.290 nan 0.000 0.527 184 N N 0.261 119.236 118.700 0.457 0.000 2.525 184 N HA 0.402 5.142 4.740 0.000 0.000 0.271 184 N C 0.824 176.615 175.510 0.469 0.000 1.194 184 N CA 0.452 53.802 53.050 0.500 0.000 0.964 184 N CB 2.018 40.690 38.487 0.308 0.000 1.126 184 N HN 0.738 nan 8.380 nan 0.000 0.452 185 V N 0.541 120.649 119.914 0.323 0.000 2.614 185 V HA 0.305 4.425 4.120 0.000 0.000 0.291 185 V C 0.529 176.634 176.094 0.019 0.000 1.049 185 V CA -0.649 61.627 62.300 -0.041 0.000 1.038 185 V CB 0.018 31.677 31.823 -0.273 0.000 0.980 185 V HN 0.375 nan 8.190 nan 0.000 0.481 186 L N 4.634 125.848 121.223 -0.015 0.000 2.466 186 L HA 0.287 4.627 4.340 0.000 0.000 0.257 186 L C 2.023 178.905 176.870 0.021 0.000 1.189 186 L CA 0.334 55.194 54.840 0.033 0.000 0.813 186 L CB 1.285 43.373 42.059 0.049 0.000 1.118 186 L HN 0.999 nan 8.230 nan 0.000 0.471 187 S N -0.554 115.163 115.700 0.029 0.000 2.402 187 S HA -0.154 4.316 4.470 0.000 0.000 0.229 187 S C 1.295 175.913 174.600 0.030 0.000 1.021 187 S CA 1.003 59.216 58.200 0.021 0.000 0.974 187 S CB -0.335 62.876 63.200 0.019 0.000 0.800 187 S HN 0.712 nan 8.310 nan 0.000 0.484 188 E N 1.984 122.224 120.200 0.067 0.000 2.478 188 E HA 0.148 4.498 4.350 0.000 0.000 0.198 188 E C 0.309 177.019 176.600 0.184 0.000 1.046 188 E CA 0.228 56.696 56.400 0.113 0.000 0.870 188 E CB -0.113 29.641 29.700 0.091 0.000 0.818 188 E HN 0.429 nan 8.360 nan 0.000 0.527 189 S N 1.100 116.857 115.700 0.096 0.000 2.572 189 S HA 0.034 4.504 4.470 0.000 0.000 0.279 189 S C 0.734 175.251 174.600 -0.139 0.000 1.341 189 S CA -0.352 57.753 58.200 -0.157 0.000 1.043 189 S CB 0.651 63.675 63.200 -0.293 0.000 0.887 189 S HN 0.254 nan 8.310 nan 0.000 0.516 190 N N 0.239 118.825 118.700 -0.190 0.000 2.453 190 N HA -0.036 4.704 4.740 0.000 0.000 0.183 190 N C 0.069 175.479 175.510 -0.168 0.000 1.041 190 N CA 0.300 53.261 53.050 -0.149 0.000 0.900 190 N CB -0.098 38.309 38.487 -0.133 0.000 0.961 190 N HN 0.368 nan 8.380 nan 0.000 0.443 191 L N 1.441 122.558 121.223 -0.177 0.000 2.290 191 L HA 0.230 4.570 4.340 0.000 0.000 0.284 191 L C -0.384 176.430 176.870 -0.093 0.000 1.078 191 L CA -0.541 54.214 54.840 -0.142 0.000 0.815 191 L CB 0.808 42.769 42.059 -0.164 0.000 1.162 191 L HN -0.194 nan 8.230 nan 0.000 0.435 192 V N 7.156 127.032 119.914 -0.063 0.000 2.673 192 V HA 0.049 4.169 4.120 0.000 0.000 0.303 192 V C 1.706 177.812 176.094 0.019 0.000 1.046 192 V CA 0.021 62.306 62.300 -0.025 0.000 1.126 192 V CB 0.124 31.934 31.823 -0.021 0.000 0.934 192 V HN 0.813 nan 8.190 nan 0.000 0.487 193 R N 3.778 124.299 120.500 0.035 0.000 2.081 193 R HA -0.105 4.235 4.340 0.000 0.000 0.235 193 R C 2.385 178.760 176.300 0.124 0.000 1.131 193 R CA 1.303 57.454 56.100 0.085 0.000 0.960 193 R CB -0.696 29.650 30.300 0.076 0.000 0.856 193 R HN 0.943 nan 8.270 nan 0.000 0.436 194 G N 0.559 109.408 108.800 0.081 0.000 2.550 194 G HA2 -0.309 3.651 3.960 0.000 0.000 0.222 194 G HA3 -0.309 3.651 3.960 0.000 0.000 0.222 194 G C 1.222 176.181 174.900 0.098 0.000 1.113 194 G CA 1.170 46.316 45.100 0.076 0.000 0.748 194 G HN 0.348 nan 8.290 nan 0.000 0.585 195 S N -0.807 114.965 115.700 0.119 0.000 2.552 195 S HA 0.326 4.796 4.470 0.000 0.000 0.246 195 S C -0.530 174.243 174.600 0.289 0.000 1.019 195 S CA -0.845 57.432 58.200 0.129 0.000 1.045 195 S CB -0.263 62.980 63.200 0.073 0.000 0.784 195 S HN 0.423 nan 8.310 nan 0.000 0.453 196 W N 0.487 121.830 121.300 0.072 0.000 2.900 196 W HA 0.552 5.212 4.660 0.000 0.000 0.336 196 W C -0.504 176.110 176.519 0.159 0.000 1.064 196 W CA -0.664 56.763 57.345 0.137 0.000 1.237 196 W CB 1.509 31.070 29.460 0.169 0.000 1.391 196 W HN 0.270 nan 8.180 nan 0.000 0.468 197 G N 3.343 111.987 108.800 -0.259 0.000 2.554 197 G HA2 0.422 4.382 3.960 0.000 0.000 0.306 197 G HA3 0.422 4.382 3.960 0.000 0.000 0.306 197 G C -1.693 173.088 174.900 -0.198 0.000 1.320 197 G CA -1.095 43.915 45.100 -0.150 0.000 0.800 197 G HN 0.378 nan 8.290 nan 0.000 0.481 198 M N 0.708 120.249 119.600 -0.098 0.000 2.288 198 M HA 0.355 4.835 4.480 0.000 0.000 0.334 198 M C 0.349 176.566 176.300 -0.140 0.000 1.150 198 M CA -0.461 54.746 55.300 -0.156 0.000 1.118 198 M CB 1.638 34.175 32.600 -0.107 0.000 1.501 198 M HN 0.464 nan 8.290 nan 0.000 0.462 199 K N 1.898 122.036 120.400 -0.436 0.000 2.349 199 K HA 0.053 4.373 4.320 0.000 0.000 0.288 199 K C -1.206 175.246 176.600 -0.247 0.000 1.058 199 K CA -0.066 55.863 56.287 -0.598 0.000 0.953 199 K CB 0.480 32.247 32.500 -1.220 0.000 0.997 199 K HN 0.461 nan 8.250 nan 0.000 0.477 200 D N 4.931 125.298 120.400 -0.056 0.000 2.408 200 D HA 0.162 4.802 4.640 0.000 0.000 0.261 200 D C -0.360 175.958 176.300 0.030 0.000 1.190 200 D CA 0.127 54.107 54.000 -0.032 0.000 0.910 200 D CB 0.403 41.203 40.800 -0.001 0.000 1.097 200 D HN 0.856 nan 8.370 nan 0.000 0.522 201 Q N 1.467 121.260 119.800 -0.012 0.000 1.622 201 Q HA -0.238 4.102 4.340 0.000 0.000 0.329 201 Q C -0.284 175.838 176.000 0.204 0.000 0.810 201 Q CA 1.598 57.430 55.803 0.048 0.000 0.907 201 Q CB -1.042 27.724 28.738 0.047 0.000 3.016 201 Q HN 0.431 nan 8.270 nan 0.000 0.630 202 D N 0.966 121.501 120.400 0.225 0.000 2.363 202 D HA 0.128 4.768 4.640 0.000 0.000 0.214 202 D C 0.422 176.869 176.300 0.244 0.000 1.093 202 D CA 1.074 55.248 54.000 0.290 0.000 0.837 202 D CB 0.274 41.154 40.800 0.132 0.000 0.948 202 D HN 0.431 nan 8.370 nan 0.000 0.507 203 T N -2.168 112.551 114.554 0.275 0.000 2.919 203 T HA 0.643 4.993 4.350 0.000 0.000 0.282 203 T C -0.369 174.515 174.700 0.307 0.000 1.020 203 T CA -0.879 61.332 62.100 0.185 0.000 0.994 203 T CB 2.034 70.966 68.868 0.106 0.000 1.180 203 T HN -0.056 nan 8.240 nan 0.000 0.566 204 L N 1.549 122.883 121.223 0.184 0.000 2.372 204 L HA 0.688 5.028 4.340 0.000 0.000 0.274 204 L C -1.391 175.547 176.870 0.112 0.000 0.988 204 L CA -0.844 54.119 54.840 0.206 0.000 0.833 204 L CB 1.595 43.702 42.059 0.080 0.000 1.236 204 L HN 0.619 nan 8.230 nan 0.000 0.410 205 V N 3.744 123.713 119.914 0.092 0.000 2.394 205 V HA 0.295 4.415 4.120 0.000 0.000 0.282 205 V C 1.056 177.174 176.094 0.040 0.000 1.031 205 V CA 0.202 62.532 62.300 0.049 0.000 0.881 205 V CB 1.502 33.341 31.823 0.027 0.000 0.982 205 V HN 0.933 nan 8.190 nan 0.000 0.451 206 T N 2.512 117.094 114.554 0.047 0.000 2.901 206 T HA 0.121 4.471 4.350 0.000 0.000 0.252 206 T C -1.299 173.441 174.700 0.067 0.000 1.035 206 T CA 0.174 62.312 62.100 0.063 0.000 1.142 206 T CB -0.838 68.068 68.868 0.064 0.000 0.869 206 T HN 0.546 nan 8.240 nan 0.000 0.442 207 P HA 0.337 nan 4.420 nan 0.000 0.267 207 P C -0.475 176.857 177.300 0.053 0.000 1.328 207 P CA -0.101 63.034 63.100 0.058 0.000 0.990 207 P CB -0.299 31.428 31.700 0.046 0.000 1.168 208 I N 2.815 123.427 120.570 0.070 0.000 2.505 208 I HA 0.176 4.346 4.170 0.000 0.000 0.287 208 I C 0.950 177.102 176.117 0.059 0.000 1.104 208 I CA -0.155 61.178 61.300 0.056 0.000 1.387 208 I CB 0.563 38.614 38.000 0.085 0.000 1.404 208 I HN 0.323 nan 8.210 nan 0.000 0.528 209 A N 5.678 128.523 122.820 0.042 0.000 2.305 209 A HA 0.456 4.776 4.320 0.000 0.000 0.322 209 A C 0.559 178.178 177.584 0.060 0.000 1.187 209 A CA -0.525 51.541 52.037 0.048 0.000 0.825 209 A CB 0.494 19.519 19.000 0.041 0.000 1.164 209 A HN 0.824 nan 8.150 nan 0.000 0.498 210 N N 0.902 119.639 118.700 0.061 0.000 2.735 210 N HA -0.168 4.572 4.740 0.000 0.000 0.248 210 N C 0.942 176.499 175.510 0.079 0.000 1.083 210 N CA 1.272 54.374 53.050 0.086 0.000 0.703 210 N CB -1.263 37.363 38.487 0.230 0.000 1.005 210 N HN 1.027 nan 8.380 nan 0.000 0.550 211 G N 0.563 109.373 108.800 0.017 0.000 2.572 211 G HA2 -0.225 3.735 3.960 0.000 0.000 0.216 211 G HA3 -0.225 3.735 3.960 0.000 0.000 0.216 211 G C 1.486 176.319 174.900 -0.112 0.000 1.133 211 G CA 0.753 45.851 45.100 -0.003 0.000 0.791 211 G HN 0.536 nan 8.290 nan 0.000 0.538 212 Q N 0.312 119.984 119.800 -0.214 0.000 2.234 212 Q HA -0.203 4.138 4.340 0.000 0.000 0.206 212 Q C 1.635 177.416 176.000 -0.365 0.000 0.980 212 Q CA 1.112 56.703 55.803 -0.353 0.000 0.869 212 Q CB -0.761 27.807 28.738 -0.283 0.000 0.912 212 Q HN 0.532 nan 8.270 nan 0.000 0.436 213 Y N 0.637 120.884 120.300 -0.089 0.000 2.497 213 Y HA 0.013 4.563 4.550 0.000 0.000 0.292 213 Y C 1.851 177.625 175.900 -0.210 0.000 1.137 213 Y CA 0.624 58.650 58.100 -0.123 0.000 1.285 213 Y CB -0.047 38.400 38.460 -0.021 0.000 0.991 213 Y HN 0.040 nan 8.280 nan 0.000 0.556 214 L N -1.176 120.014 121.223 -0.054 0.000 2.640 214 L HA 0.102 4.442 4.340 0.000 0.000 0.230 214 L C 0.447 177.302 176.870 -0.025 0.000 1.123 214 L CA 0.069 54.870 54.840 -0.065 0.000 0.900 214 L CB -0.045 41.991 42.059 -0.038 0.000 1.146 214 L HN 0.025 nan 8.230 nan 0.000 0.484 215 M N 0.647 120.125 119.600 -0.203 0.000 2.288 215 M HA 0.317 4.797 4.480 0.000 0.000 0.334 215 M C -2.288 173.987 176.300 -0.041 0.000 1.150 215 M CA -2.262 52.840 55.300 -0.330 0.000 1.118 215 M CB 0.084 32.022 32.600 -1.103 0.000 1.501 215 M HN -0.293 nan 8.290 nan 0.000 0.462 216 P HA 0.022 nan 4.420 nan 0.000 0.271 216 P C -0.239 177.235 177.300 0.291 0.000 1.226 216 P CA -0.154 63.016 63.100 0.116 0.000 0.765 216 P CB 0.055 31.602 31.700 -0.255 0.000 0.835 217 N N 3.387 122.301 118.700 0.357 0.000 2.359 217 N HA -0.065 4.675 4.740 0.000 0.000 0.261 217 N C 0.844 176.435 175.510 0.136 0.000 1.267 217 N CA 0.330 53.489 53.050 0.183 0.000 0.864 217 N CB 0.414 38.931 38.487 0.049 0.000 1.063 217 N HN 0.363 nan 8.380 nan 0.000 0.474 218 L N 2.892 124.199 121.223 0.139 0.000 2.395 218 L HA -0.061 4.279 4.340 0.000 0.000 0.218 218 L C 2.094 178.967 176.870 0.005 0.000 1.130 218 L CA 0.732 55.630 54.840 0.096 0.000 0.826 218 L CB -0.124 41.992 42.059 0.095 0.000 0.941 218 L HN 0.572 nan 8.230 nan 0.000 0.451 219 T N -0.494 114.038 114.554 -0.037 0.000 2.937 219 T HA 0.001 4.351 4.350 0.000 0.000 0.260 219 T C 2.008 176.618 174.700 -0.150 0.000 1.051 219 T CA 1.064 63.123 62.100 -0.069 0.000 1.141 219 T CB 0.034 68.869 68.868 -0.055 0.000 0.879 219 T HN 0.382 nan 8.240 nan 0.000 0.459 220 A N 0.843 123.477 122.820 -0.309 0.000 1.898 220 A HA 0.105 4.425 4.320 0.000 0.000 0.214 220 A C 0.285 177.505 177.584 -0.606 0.000 1.183 220 A CA 0.759 52.438 52.037 -0.597 0.000 0.622 220 A CB -0.367 17.986 19.000 -1.079 0.000 0.824 220 A HN 0.561 nan 8.150 nan 0.000 0.444 221 Y N 0.353 120.648 120.300 -0.007 0.000 2.863 221 Y HA 0.383 4.933 4.550 0.000 0.000 0.348 221 Y C -2.685 173.190 175.900 -0.042 0.000 1.028 221 Y CA -4.081 53.989 58.100 -0.051 0.000 1.213 221 Y CB -0.054 38.349 38.460 -0.094 0.000 1.120 221 Y HN 0.112 nan 8.280 nan 0.000 0.598 222 P HA 0.044 nan 4.420 nan 0.000 0.267 222 P C 0.153 177.460 177.300 0.011 0.000 1.200 222 P CA -0.027 63.084 63.100 0.017 0.000 0.772 222 P CB 0.957 32.658 31.700 0.002 0.000 0.855 223 R N 2.127 122.626 120.500 -0.002 0.000 2.590 223 R HA 0.161 4.501 4.340 0.000 0.000 0.274 223 R C 1.031 177.320 176.300 -0.018 0.000 1.061 223 R CA -0.268 55.822 56.100 -0.016 0.000 1.081 223 R CB -0.249 30.029 30.300 -0.037 0.000 0.984 223 R HN 0.534 nan 8.270 nan 0.000 0.448 224 L N 1.548 122.759 121.223 -0.020 0.000 4.625 224 L HA -0.278 4.062 4.340 0.000 0.000 0.428 224 L C -0.465 176.403 176.870 -0.003 0.000 1.129 224 L CA 0.537 55.368 54.840 -0.015 0.000 0.978 224 L CB -1.219 40.828 42.059 -0.020 0.000 2.043 224 L HN 0.639 nan 8.230 nan 0.000 0.847 225 I N -0.104 120.463 120.570 -0.005 0.000 2.355 225 I HA 0.123 4.293 4.170 0.000 0.000 0.288 225 I C 1.149 177.280 176.117 0.023 0.000 0.999 225 I CA 0.126 61.433 61.300 0.012 0.000 1.163 225 I CB 1.502 39.510 38.000 0.012 0.000 1.316 225 I HN 0.086 nan 8.210 nan 0.000 0.454 226 Q N 2.083 121.929 119.800 0.077 0.000 2.280 226 Q HA 0.009 4.349 4.340 0.000 0.000 0.228 226 Q C 1.612 177.764 176.000 0.253 0.000 0.857 226 Q CA 0.450 56.363 55.803 0.184 0.000 0.939 226 Q CB 0.544 29.384 28.738 0.169 0.000 1.114 226 Q HN 0.836 nan 8.270 nan 0.000 0.514 227 T N -1.333 113.310 114.554 0.148 0.000 3.118 227 T HA 0.123 4.473 4.350 0.000 0.000 0.260 227 T C 0.673 175.463 174.700 0.150 0.000 1.139 227 T CA 0.136 62.313 62.100 0.128 0.000 1.085 227 T CB -0.060 68.852 68.868 0.074 0.000 0.934 227 T HN 0.029 nan 8.240 nan 0.000 0.518 228 L N 2.464 123.794 121.223 0.177 0.000 2.261 228 L HA 0.290 4.630 4.340 0.000 0.000 0.289 228 L C 1.495 178.530 176.870 0.274 0.000 1.059 228 L CA -0.593 54.344 54.840 0.163 0.000 0.816 228 L CB 1.052 43.172 42.059 0.103 0.000 1.191 228 L HN 0.139 nan 8.230 nan 0.000 0.431 229 T N -0.876 113.827 114.554 0.249 0.000 2.803 229 T HA -0.179 4.171 4.350 0.000 0.000 0.269 229 T C 1.903 176.791 174.700 0.313 0.000 1.052 229 T CA 1.733 64.023 62.100 0.317 0.000 1.136 229 T CB -0.068 68.901 68.868 0.169 0.000 0.864 229 T HN 0.789 nan 8.240 nan 0.000 0.467 230 S N 1.386 117.211 115.700 0.208 0.000 2.469 230 S HA -0.047 4.423 4.470 0.000 0.000 0.238 230 S C 1.983 176.704 174.600 0.202 0.000 0.998 230 S CA 0.806 59.121 58.200 0.191 0.000 0.957 230 S CB -0.439 62.853 63.200 0.153 0.000 0.764 230 S HN 0.348 nan 8.310 nan 0.000 0.514 231 S N 0.221 115.985 115.700 0.106 0.000 2.593 231 S HA 0.308 4.778 4.470 0.000 0.000 0.217 231 S C -0.384 173.945 174.600 -0.452 0.000 0.966 231 S CA -0.194 57.934 58.200 -0.119 0.000 0.914 231 S CB -0.147 62.913 63.200 -0.233 0.000 0.776 231 S HN 0.611 nan 8.310 nan 0.000 0.523 232 Y N 0.075 120.353 120.300 -0.036 0.000 2.528 232 Y HA 0.603 5.153 4.550 0.000 0.000 0.335 232 Y C -0.042 175.818 175.900 -0.067 0.000 1.093 232 Y CA -1.129 56.904 58.100 -0.112 0.000 1.134 232 Y CB 1.065 39.489 38.460 -0.059 0.000 1.253 232 Y HN -0.078 nan 8.280 nan 0.000 0.478 233 I N 2.833 123.406 120.570 0.006 0.000 2.466 233 I HA 0.208 4.378 4.170 0.000 0.000 0.279 233 I C -1.424 174.683 176.117 -0.017 0.000 1.033 233 I CA -0.631 60.688 61.300 0.032 0.000 1.123 233 I CB 0.614 38.586 38.000 -0.046 0.000 1.237 233 I HN 0.482 nan 8.210 nan 0.000 0.460 234 Y N 4.482 124.801 120.300 0.032 0.000 2.336 234 Y HA 0.461 5.011 4.550 0.000 0.000 0.335 234 Y C 0.811 176.725 175.900 0.022 0.000 1.046 234 Y CA 0.215 58.319 58.100 0.007 0.000 1.198 234 Y CB 1.428 39.882 38.460 -0.009 0.000 1.182 234 Y HN 0.443 nan 8.280 nan 0.000 0.502 235 T N 2.629 117.263 114.554 0.133 0.000 2.647 235 T HA 0.601 4.951 4.350 0.000 0.000 0.295 235 T C -1.743 173.000 174.700 0.073 0.000 1.126 235 T CA -0.776 61.392 62.100 0.112 0.000 1.040 235 T CB 1.534 70.474 68.868 0.120 0.000 1.472 235 T HN 0.706 nan 8.240 nan 0.000 0.500 236 Q N 0.276 120.119 119.800 0.072 0.000 2.435 236 Q HA 0.783 5.123 4.340 0.000 0.000 0.282 236 Q C -1.755 174.287 176.000 0.070 0.000 1.020 236 Q CA -1.300 54.520 55.803 0.029 0.000 0.820 236 Q CB 1.789 30.522 28.738 -0.008 0.000 1.436 236 Q HN 0.787 nan 8.270 nan 0.000 0.395 237 A N 1.385 124.220 122.820 0.026 0.000 2.384 237 A HA 0.666 4.986 4.320 0.000 0.000 0.312 237 A C -1.294 176.328 177.584 0.064 0.000 1.113 237 A CA -0.667 51.429 52.037 0.098 0.000 0.779 237 A CB 1.275 20.314 19.000 0.066 0.000 1.307 237 A HN 0.746 nan 8.150 nan 0.000 0.436 238 H N 0.773 119.865 119.070 0.037 0.000 2.463 238 H HA 0.402 4.958 4.556 0.000 0.000 0.332 238 H C -1.113 174.260 175.328 0.074 0.000 1.127 238 H CA -0.515 55.560 56.048 0.044 0.000 1.238 238 H CB 1.585 31.373 29.762 0.042 0.000 1.478 238 H HN 0.297 nan 8.280 nan 0.000 0.499 239 L N 3.911 125.223 121.223 0.149 0.000 2.289 239 L HA 0.002 4.342 4.340 0.000 0.000 0.285 239 L C 1.556 178.543 176.870 0.196 0.000 1.049 239 L CA -0.279 54.673 54.840 0.186 0.000 0.804 239 L CB 0.901 43.066 42.059 0.178 0.000 1.195 239 L HN 0.783 nan 8.230 nan 0.000 0.428 240 D N 1.872 122.396 120.400 0.208 0.000 2.569 240 D HA -0.303 4.337 4.640 0.000 0.000 0.191 240 D C 0.288 176.659 176.300 0.117 0.000 1.042 240 D CA 1.951 56.054 54.000 0.172 0.000 0.873 240 D CB -0.429 40.515 40.800 0.240 0.000 0.946 240 D HN 0.547 nan 8.370 nan 0.000 0.467 241 H N 1.810 120.934 119.070 0.091 0.000 2.562 241 H HA 0.321 4.877 4.556 0.000 0.000 0.314 241 H C 0.810 176.177 175.328 0.065 0.000 1.079 241 H CA -0.057 56.033 56.048 0.070 0.000 1.349 241 H CB 0.594 30.394 29.762 0.063 0.000 1.432 241 H HN 0.180 nan 8.280 nan 0.000 0.479 242 N N 1.836 120.594 118.700 0.098 0.000 5.925 242 N HA -0.279 4.461 4.740 0.000 0.000 0.361 242 N C -0.592 174.968 175.510 0.083 0.000 0.922 242 N CA 0.298 53.394 53.050 0.077 0.000 1.177 242 N CB -0.322 38.216 38.487 0.085 0.000 0.806 242 N HN 0.634 nan 8.380 nan 0.000 0.456 243 N N 0.824 119.569 118.700 0.076 0.000 3.322 243 N HA 0.176 4.916 4.740 0.000 0.000 0.290 243 N C -0.944 174.582 175.510 0.028 0.000 1.297 243 N CA 0.128 53.233 53.050 0.091 0.000 1.167 243 N CB -0.030 38.521 38.487 0.106 0.000 1.434 243 N HN 0.278 nan 8.380 nan 0.000 0.526 244 S N 0.098 115.814 115.700 0.027 0.000 2.525 244 S HA 0.405 4.875 4.470 0.000 0.000 0.278 244 S C 0.683 175.218 174.600 -0.109 0.000 1.234 244 S CA -0.829 57.365 58.200 -0.010 0.000 1.058 244 S CB 1.807 65.037 63.200 0.051 0.000 0.983 244 S HN 0.230 nan 8.310 nan 0.000 0.495 245 V N 0.750 120.562 119.914 -0.170 0.000 2.732 245 V HA 0.863 4.983 4.120 0.000 0.000 0.310 245 V C -0.137 175.833 176.094 -0.208 0.000 1.053 245 V CA -0.853 61.290 62.300 -0.261 0.000 0.957 245 V CB 1.577 33.216 31.823 -0.307 0.000 1.018 245 V HN 0.627 nan 8.190 nan 0.000 0.452 246 V N 2.223 121.978 119.914 -0.266 0.000 2.540 246 V HA 0.517 4.637 4.120 0.000 0.000 0.302 246 V C -0.533 175.378 176.094 -0.306 0.000 1.035 246 V CA -0.363 61.672 62.300 -0.441 0.000 0.873 246 V CB 1.552 32.889 31.823 -0.811 0.000 0.992 246 V HN 1.079 nan 8.190 nan 0.000 0.428 247 D N 6.218 126.457 120.400 -0.269 0.000 2.351 247 D HA 0.397 5.037 4.640 0.000 0.000 0.251 247 D C -0.382 175.825 176.300 -0.155 0.000 1.137 247 D CA 0.439 54.353 54.000 -0.142 0.000 0.879 247 D CB 1.621 42.376 40.800 -0.074 0.000 1.181 247 D HN 0.473 nan 8.370 nan 0.000 0.448 248 I N 2.245 122.764 120.570 -0.086 0.000 2.436 248 I HA 0.205 4.375 4.170 0.000 0.000 0.289 248 I C 0.172 176.224 176.117 -0.109 0.000 1.010 248 I CA -0.661 60.592 61.300 -0.078 0.000 1.098 248 I CB 1.931 39.921 38.000 -0.017 0.000 1.266 248 I HN -0.033 nan 8.210 nan 0.000 0.434 249 K N 7.350 127.641 120.400 -0.180 0.000 2.449 249 K HA 0.560 4.880 4.320 0.000 0.000 0.257 249 K C -1.217 175.219 176.600 -0.273 0.000 0.989 249 K CA -0.592 55.466 56.287 -0.382 0.000 0.916 249 K CB 0.956 33.125 32.500 -0.552 0.000 1.136 249 K HN 0.459 nan 8.250 nan 0.000 0.439 250 I N 2.675 123.063 120.570 -0.304 0.000 2.395 250 I HA 0.269 4.439 4.170 0.000 0.000 0.289 250 I C 0.686 176.584 176.117 -0.365 0.000 1.023 250 I CA -0.096 60.939 61.300 -0.442 0.000 1.350 250 I CB 1.786 39.426 38.000 -0.599 0.000 1.409 250 I HN 0.638 nan 8.210 nan 0.000 0.507 251 G N 6.901 115.444 108.800 -0.429 0.000 2.502 251 G HA2 0.629 4.589 3.960 0.000 0.000 0.311 251 G HA3 0.629 4.589 3.960 0.000 0.000 0.311 251 G C -0.723 173.872 174.900 -0.509 0.000 1.270 251 G CA -0.585 44.253 45.100 -0.436 0.000 0.948 251 G HN 0.460 nan 8.290 nan 0.000 0.487 252 L N 3.041 123.915 121.223 -0.582 0.000 2.268 252 L HA 0.224 4.564 4.340 0.000 0.000 0.289 252 L C 0.329 177.023 176.870 -0.293 0.000 1.064 252 L CA -0.777 53.747 54.840 -0.527 0.000 0.824 252 L CB 0.543 42.106 42.059 -0.827 0.000 1.202 252 L HN 0.566 nan 8.230 nan 0.000 0.433 253 N N 0.536 119.134 118.700 -0.171 0.000 2.753 253 N HA -0.204 4.536 4.740 0.000 0.000 0.251 253 N C 1.186 176.652 175.510 -0.074 0.000 1.097 253 N CA 1.509 54.532 53.050 -0.046 0.000 0.786 253 N CB -1.122 37.387 38.487 0.037 0.000 1.137 253 N HN 0.842 nan 8.380 nan 0.000 0.566 254 T N -4.480 109.985 114.554 -0.149 0.000 3.054 254 T HA 0.118 4.468 4.350 0.000 0.000 0.259 254 T C 0.182 174.863 174.700 -0.032 0.000 1.092 254 T CA 0.603 62.629 62.100 -0.124 0.000 1.121 254 T CB 0.371 69.089 68.868 -0.250 0.000 0.912 254 T HN 0.112 nan 8.240 nan 0.000 0.489 255 D N 0.462 120.856 120.400 -0.010 0.000 2.549 255 D HA 0.709 5.349 4.640 0.000 0.000 0.251 255 D C -0.992 175.404 176.300 0.161 0.000 1.153 255 D CA -0.394 53.645 54.000 0.065 0.000 0.861 255 D CB 1.819 42.660 40.800 0.068 0.000 1.207 255 D HN 0.219 nan 8.370 nan 0.000 0.543 256 L N 1.055 122.321 121.223 0.071 0.000 2.403 256 L HA 0.644 4.984 4.340 0.000 0.000 0.253 256 L C -0.399 176.284 176.870 -0.311 0.000 1.045 256 L CA -1.119 53.688 54.840 -0.055 0.000 0.845 256 L CB 1.873 43.904 42.059 -0.046 0.000 1.447 256 L HN 0.094 nan 8.230 nan 0.000 0.411 257 R N 0.399 120.601 120.500 -0.498 0.000 2.832 257 R HA 0.387 4.727 4.340 0.000 0.000 0.271 257 R C -1.980 174.178 176.300 -0.238 0.000 0.996 257 R CA -1.942 53.903 56.100 -0.425 0.000 0.977 257 R CB 1.351 31.283 30.300 -0.613 0.000 1.168 257 R HN 0.223 nan 8.270 nan 0.000 0.482 258 P HA -0.129 nan 4.420 nan 0.000 0.217 258 P C 0.829 178.067 177.300 -0.103 0.000 1.151 258 P CA 1.584 64.616 63.100 -0.113 0.000 0.849 258 P CB 0.244 31.891 31.700 -0.089 0.000 0.787 259 T N -1.240 113.248 114.554 -0.111 0.000 2.985 259 T HA 0.128 4.478 4.350 0.000 0.000 0.266 259 T C 1.027 175.685 174.700 -0.069 0.000 1.076 259 T CA 0.578 62.630 62.100 -0.079 0.000 1.135 259 T CB -0.485 68.344 68.868 -0.066 0.000 0.890 259 T HN 0.114 nan 8.240 nan 0.000 0.480 260 A N 0.772 123.532 122.820 -0.099 0.000 2.477 260 A HA 0.654 4.974 4.320 0.000 0.000 0.246 260 A C 1.574 179.124 177.584 -0.055 0.000 1.078 260 A CA 0.170 52.183 52.037 -0.040 0.000 0.770 260 A CB 0.121 19.093 19.000 -0.047 0.000 1.011 260 A HN 0.361 nan 8.150 nan 0.000 0.494 261 A N 2.404 125.195 122.820 -0.049 0.000 1.911 261 A HA 0.422 4.742 4.320 0.000 0.000 0.212 261 A C 0.424 177.743 177.584 -0.441 0.000 1.189 261 A CA 0.888 52.752 52.037 -0.289 0.000 0.639 261 A CB -0.138 18.645 19.000 -0.361 0.000 0.839 261 A HN 0.791 nan 8.150 nan 0.000 0.449 262 Y N -2.021 118.373 120.300 0.157 0.000 2.633 262 Y HA 0.643 5.193 4.550 0.000 0.000 0.339 262 Y C 0.515 176.569 175.900 0.256 0.000 1.045 262 Y CA -0.679 57.530 58.100 0.181 0.000 1.098 262 Y CB 1.565 40.133 38.460 0.179 0.000 1.296 262 Y HN 0.238 nan 8.280 nan 0.000 0.494 263 G N 0.434 109.455 108.800 0.368 0.000 2.720 263 G HA2 0.601 4.561 3.960 0.000 0.000 0.295 263 G HA3 0.601 4.561 3.960 0.000 0.000 0.295 263 G C -2.622 172.318 174.900 0.067 0.000 1.437 263 G CA -0.674 44.555 45.100 0.216 0.000 0.886 263 G HN 0.411 nan 8.290 nan 0.000 0.509 264 L N 1.877 123.055 121.223 -0.076 0.000 2.617 264 L HA 0.581 4.921 4.340 0.000 0.000 0.259 264 L C 0.009 176.553 176.870 -0.543 0.000 0.995 264 L CA -0.682 53.991 54.840 -0.278 0.000 0.899 264 L CB 1.579 43.626 42.059 -0.022 0.000 1.181 264 L HN 0.800 nan 8.230 nan 0.000 0.437 265 S N 2.559 117.895 115.700 -0.606 0.000 2.475 265 S HA 0.826 5.296 4.470 0.000 0.000 0.298 265 S C -0.727 173.465 174.600 -0.680 0.000 1.119 265 S CA -0.462 57.441 58.200 -0.496 0.000 1.085 265 S CB 1.074 64.131 63.200 -0.240 0.000 1.028 265 S HN 0.239 nan 8.310 nan 0.000 0.489 266 F N 1.104 120.985 119.950 -0.115 0.000 2.467 266 F HA 0.534 5.061 4.527 0.000 0.000 0.336 266 F C 0.471 176.232 175.800 -0.064 0.000 1.123 266 F CA -0.523 57.417 58.000 -0.100 0.000 0.964 266 F CB 2.386 41.348 39.000 -0.064 0.000 1.136 266 F HN 0.535 nan 8.300 nan 0.000 0.447 267 T N 4.378 118.968 114.554 0.060 0.000 2.841 267 T HA 0.541 4.891 4.350 0.000 0.000 0.285 267 T C -0.371 174.317 174.700 -0.020 0.000 0.991 267 T CA -0.602 61.510 62.100 0.020 0.000 0.966 267 T CB 1.232 70.079 68.868 -0.034 0.000 0.962 267 T HN 0.434 nan 8.240 nan 0.000 0.438 268 M N 2.881 122.467 119.600 -0.024 0.000 2.072 268 M HA 0.321 4.801 4.480 0.000 0.000 0.331 268 M C -0.264 175.930 176.300 -0.176 0.000 1.004 268 M CA -0.493 54.706 55.300 -0.167 0.000 0.952 268 M CB 1.351 33.818 32.600 -0.223 0.000 1.511 268 M HN 0.460 nan 8.290 nan 0.000 0.422 269 T N 3.875 118.300 114.554 -0.216 0.000 2.767 269 T HA 0.530 4.880 4.350 0.000 0.000 0.288 269 T C -0.486 174.060 174.700 -0.256 0.000 0.963 269 T CA -0.151 61.878 62.100 -0.117 0.000 1.019 269 T CB 0.317 69.148 68.868 -0.061 0.000 0.923 269 T HN 0.251 nan 8.240 nan 0.000 0.468 270 F N 1.276 121.158 119.950 -0.113 0.000 2.403 270 F HA 0.312 4.839 4.527 0.000 0.000 0.326 270 F C 2.288 178.037 175.800 -0.085 0.000 1.081 270 F CA -0.830 57.097 58.000 -0.122 0.000 1.041 270 F CB 1.133 40.035 39.000 -0.163 0.000 1.234 270 F HN 0.640 nan 8.300 nan 0.000 0.503 271 T N -1.753 112.864 114.554 0.104 0.000 2.821 271 T HA -0.062 4.288 4.350 0.000 0.000 0.267 271 T C 0.839 175.563 174.700 0.040 0.000 1.046 271 T CA 1.388 63.512 62.100 0.039 0.000 1.139 271 T CB -0.163 68.715 68.868 0.016 0.000 0.871 271 T HN 0.452 nan 8.240 nan 0.000 0.454 272 N N 0.666 119.397 118.700 0.052 0.000 3.364 272 N HA 0.389 5.129 4.740 0.000 0.000 0.337 272 N C -0.517 174.993 175.510 0.000 0.000 1.448 272 N CA 0.095 53.154 53.050 0.016 0.000 0.645 272 N CB 0.953 39.438 38.487 -0.004 0.000 1.938 272 N HN 0.487 nan 8.380 nan 0.000 0.541 273 S N 1.267 116.937 115.700 -0.051 0.000 2.576 273 S HA 0.456 4.926 4.470 0.000 0.000 0.276 273 S C -2.586 171.869 174.600 -0.243 0.000 1.339 273 S CA -0.903 57.230 58.200 -0.111 0.000 1.039 273 S CB 0.571 63.709 63.200 -0.102 0.000 0.902 273 S HN 0.204 nan 8.310 nan 0.000 0.516 274 P HA 0.332 nan 4.420 nan 0.000 0.268 274 P C -2.430 174.505 177.300 -0.608 0.000 1.205 274 P CA -1.006 61.502 63.100 -0.987 0.000 0.771 274 P CB -0.526 30.542 31.700 -1.054 0.000 0.858 275 P HA 0.112 nan 4.420 nan 0.000 0.276 275 P C 0.950 178.167 177.300 -0.138 0.000 1.252 275 P CA -0.297 62.655 63.100 -0.246 0.000 0.802 275 P CB 0.115 31.734 31.700 -0.135 0.000 1.035 276 T N -2.930 111.576 114.554 -0.080 0.000 2.881 276 T HA -0.015 4.336 4.350 0.000 0.000 0.270 276 T C 0.753 175.457 174.700 0.006 0.000 1.068 276 T CA 0.985 63.059 62.100 -0.043 0.000 1.131 276 T CB -0.577 68.263 68.868 -0.047 0.000 0.871 276 T HN 0.616 nan 8.240 nan 0.000 0.479 277 S N 0.465 116.190 115.700 0.041 0.000 2.550 277 S HA 0.714 5.184 4.470 0.000 0.000 0.270 277 S C -1.235 173.474 174.600 0.182 0.000 1.145 277 S CA -1.338 56.890 58.200 0.046 0.000 0.852 277 S CB 1.868 65.046 63.200 -0.036 0.000 1.119 277 S HN 0.707 nan 8.310 nan 0.000 0.465 278 F N -1.603 118.347 119.950 -0.000 0.000 2.719 278 F HA 0.902 5.429 4.527 0.000 0.000 0.309 278 F C -0.545 175.307 175.800 0.087 0.000 1.138 278 F CA -0.557 57.476 58.000 0.056 0.000 0.943 278 F CB 0.974 40.029 39.000 0.092 0.000 1.304 278 F HN 0.969 nan 8.300 nan 0.000 0.445 279 G N 0.615 109.554 108.800 0.232 0.000 2.719 279 G HA2 0.567 4.527 3.960 0.000 0.000 0.298 279 G HA3 0.567 4.527 3.960 0.000 0.000 0.298 279 G C -1.263 173.789 174.900 0.255 0.000 1.433 279 G CA -0.559 44.631 45.100 0.151 0.000 1.034 279 G HN 1.001 nan 8.290 nan 0.000 0.517 280 T N -0.335 114.365 114.554 0.244 0.000 2.918 280 T HA 0.568 4.918 4.350 0.000 0.000 0.283 280 T C 0.455 175.240 174.700 0.142 0.000 1.001 280 T CA -0.580 61.642 62.100 0.203 0.000 1.041 280 T CB 1.694 70.673 68.868 0.186 0.000 1.028 280 T HN 0.627 nan 8.240 nan 0.000 0.511 281 D N 0.904 121.386 120.400 0.137 0.000 2.314 281 D HA 0.116 4.756 4.640 0.000 0.000 0.252 281 D C -0.125 176.231 176.300 0.093 0.000 1.295 281 D CA -0.735 53.325 54.000 0.101 0.000 0.995 281 D CB 0.051 40.906 40.800 0.091 0.000 1.125 281 D HN 0.434 nan 8.370 nan 0.000 0.537 282 L N -0.257 121.010 121.223 0.073 0.000 2.292 282 L HA 0.420 4.760 4.340 0.000 0.000 0.284 282 L C -0.799 176.123 176.870 0.087 0.000 1.065 282 L CA -0.581 54.303 54.840 0.074 0.000 0.806 282 L CB 1.190 43.281 42.059 0.053 0.000 1.175 282 L HN 0.289 nan 8.230 nan 0.000 0.431 283 V N 5.049 125.031 119.914 0.114 0.000 2.876 283 V HA 0.561 4.681 4.120 0.000 0.000 0.312 283 V C -0.613 175.584 176.094 0.172 0.000 1.085 283 V CA -0.666 61.724 62.300 0.151 0.000 0.945 283 V CB 2.001 33.932 31.823 0.180 0.000 1.017 283 V HN 0.865 nan 8.190 nan 0.000 0.428 284 Q N 3.878 123.780 119.800 0.171 0.000 2.413 284 Q HA 0.795 5.135 4.340 0.000 0.000 0.276 284 Q C -1.919 174.220 176.000 0.231 0.000 1.099 284 Q CA -0.563 55.294 55.803 0.090 0.000 0.814 284 Q CB 2.804 31.550 28.738 0.013 0.000 1.379 284 Q HN 0.694 nan 8.270 nan 0.000 0.436 285 F N -1.513 118.494 119.950 0.094 0.000 2.662 285 F HA 0.885 5.412 4.527 0.000 0.000 0.312 285 F C -0.848 174.990 175.800 0.063 0.000 1.113 285 F CA -0.803 57.257 58.000 0.100 0.000 0.951 285 F CB 1.324 40.412 39.000 0.147 0.000 1.344 285 F HN 0.653 nan 8.300 nan 0.000 0.462 286 G N 0.422 109.355 108.800 0.223 0.000 2.571 286 G HA2 0.663 4.623 3.960 0.000 0.000 0.304 286 G HA3 0.663 4.623 3.960 0.000 0.000 0.304 286 G C -2.329 172.696 174.900 0.208 0.000 1.314 286 G CA -0.946 44.185 45.100 0.053 0.000 0.975 286 G HN 1.110 nan 8.290 nan 0.000 0.485 287 Y N -0.397 119.976 120.300 0.121 0.000 2.655 287 Y HA 0.742 5.292 4.550 0.000 0.000 0.336 287 Y C -1.253 174.738 175.900 0.152 0.000 1.154 287 Y CA -1.911 56.256 58.100 0.112 0.000 1.055 287 Y CB 0.996 39.429 38.460 -0.045 0.000 1.295 287 Y HN 0.390 nan 8.280 nan 0.000 0.465 288 L N 2.821 124.365 121.223 0.536 0.000 2.361 288 L HA 0.515 4.856 4.340 0.000 0.000 0.278 288 L C 0.847 177.958 176.870 0.402 0.000 1.113 288 L CA 0.418 55.467 54.840 0.348 0.000 0.849 288 L CB 0.359 42.569 42.059 0.253 0.000 1.155 288 L HN 0.949 nan 8.230 nan 0.000 0.452 289 G N 2.184 111.072 108.800 0.147 0.000 2.507 289 G HA2 0.381 4.341 3.960 0.000 0.000 0.271 289 G HA3 0.381 4.341 3.960 0.000 0.000 0.271 289 G C -0.426 174.529 174.900 0.093 0.000 1.189 289 G CA -0.397 44.769 45.100 0.110 0.000 0.859 289 G HN 0.547 nan 8.290 nan 0.000 0.542 290 Q N 0.554 120.393 119.800 0.064 0.000 2.340 290 Q HA 0.322 4.662 4.340 0.000 0.000 0.249 290 Q C 0.332 176.400 176.000 0.115 0.000 0.957 290 Q CA 0.268 56.112 55.803 0.068 0.000 0.882 290 Q CB 0.398 29.139 28.738 0.004 0.000 1.235 290 Q HN 0.654 nan 8.270 nan 0.000 0.439 291 D N 0.000 120.480 120.400 0.134 0.000 6.856 291 D HA 0.000 4.640 4.640 0.000 0.000 0.175 291 D CA 0.000 54.127 54.000 0.211 0.000 0.868 291 D CB 0.000 40.971 40.800 0.285 0.000 0.688 291 D HN 0.000 nan 8.370 nan 0.000 0.683