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 1rww_1_A DATA FIRST_RESID 123 DATA SEQUENCE MPTSSGSEGN VKLCSLEEAQ RIWKQKSAEI YPIMDKSSRT RLALIICNEE DATA SEQUENCE FDSIPRRTGA EVDITGMTML LQNLGYSVDV KKNLTASDMT TELEAFAHRP DATA SEQUENCE EHKTSDSTFL VFMSHGIREG ICGKKHSEQV PDILQLNAIF NMLNTKNCPS DATA SEQUENCE LKDKPKVIII QACRGDSPGV VWFKD 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 123 M HA 0.000 nan 4.480 nan 0.000 0.227 123 M C 0.000 176.300 176.300 -0.001 0.000 1.140 123 M CA 0.000 55.300 55.300 -0.000 0.000 0.988 123 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 124 P HA 0.481 nan 4.420 nan 0.000 0.269 124 P C -0.672 176.627 177.300 -0.001 0.000 1.209 124 P CA 0.073 63.173 63.100 -0.001 0.000 0.776 124 P CB 0.870 32.570 31.700 0.001 0.000 0.876 125 T N -0.904 113.648 114.554 -0.002 0.000 2.921 125 T HA 0.309 4.659 4.350 0.000 0.000 0.297 125 T C 0.799 175.497 174.700 -0.004 0.000 1.013 125 T CA -0.198 61.900 62.100 -0.003 0.000 0.990 125 T CB 0.671 69.537 68.868 -0.004 0.000 1.023 125 T HN 0.429 nan 8.240 nan 0.000 0.447 126 S N 2.423 118.121 115.700 -0.004 0.000 2.593 126 S HA 0.019 4.489 4.470 0.000 0.000 0.217 126 S C 2.016 176.612 174.600 -0.007 0.000 0.966 126 S CA 0.725 58.922 58.200 -0.006 0.000 0.914 126 S CB -0.360 62.836 63.200 -0.005 0.000 0.776 126 S HN 0.781 nan 8.310 nan 0.000 0.523 127 S N 1.001 116.698 115.700 -0.006 0.000 2.453 127 S HA 0.209 4.679 4.470 0.000 0.000 0.231 127 S C 1.255 175.850 174.600 -0.008 0.000 1.005 127 S CA 0.279 58.475 58.200 -0.007 0.000 0.949 127 S CB -1.079 62.117 63.200 -0.006 0.000 0.774 127 S HN 0.675 nan 8.310 nan 0.000 0.510 128 G N 1.084 109.879 108.800 -0.008 0.000 2.651 128 G HA2 0.346 4.306 3.960 0.000 0.000 0.260 128 G HA3 0.346 4.306 3.960 0.000 0.000 0.260 128 G C 0.930 175.823 174.900 -0.011 0.000 1.216 128 G CA 0.036 45.131 45.100 -0.010 0.000 0.913 128 G HN 0.514 nan 8.290 nan 0.000 0.535 129 S N -1.208 114.485 115.700 -0.013 0.000 2.447 129 S HA -0.079 4.392 4.470 0.000 0.000 0.233 129 S C 1.603 176.195 174.600 -0.014 0.000 1.006 129 S CA 1.675 59.866 58.200 -0.014 0.000 0.957 129 S CB -0.115 63.075 63.200 -0.018 0.000 0.773 129 S HN 0.583 nan 8.310 nan 0.000 0.507 130 E N 1.236 121.428 120.200 -0.013 0.000 2.478 130 E HA 0.368 4.718 4.350 0.000 0.000 0.194 130 E C 1.585 178.179 176.600 -0.010 0.000 1.045 130 E CA 0.367 56.760 56.400 -0.011 0.000 0.868 130 E CB -0.243 29.452 29.700 -0.009 0.000 0.885 130 E HN 0.595 nan 8.360 nan 0.000 0.505 131 G N 2.015 110.809 108.800 -0.010 0.000 2.660 131 G HA2 -0.442 3.518 3.960 0.000 0.000 0.321 131 G HA3 -0.442 3.518 3.960 0.000 0.000 0.321 131 G C 0.828 175.723 174.900 -0.008 0.000 1.246 131 G CA 0.534 45.628 45.100 -0.010 0.000 1.000 131 G HN 0.318 nan 8.290 nan 0.000 0.550 132 N N 0.601 119.296 118.700 -0.009 0.000 2.461 132 N HA 0.123 4.863 4.740 0.000 0.000 0.188 132 N C 0.699 176.206 175.510 -0.004 0.000 1.134 132 N CA 0.644 53.691 53.050 -0.006 0.000 0.878 132 N CB 0.200 38.683 38.487 -0.007 0.000 0.972 132 N HN 0.366 nan 8.380 nan 0.000 0.456 133 V N 2.153 122.064 119.914 -0.005 0.000 2.455 133 V HA 0.047 4.167 4.120 0.000 0.000 0.273 133 V C 0.884 176.980 176.094 0.003 0.000 1.045 133 V CA -0.582 61.717 62.300 -0.001 0.000 0.976 133 V CB 0.826 32.647 31.823 -0.003 0.000 0.993 133 V HN -0.012 nan 8.190 nan 0.000 0.475 134 K N 4.156 124.561 120.400 0.008 0.000 2.451 134 K HA 0.135 4.455 4.320 0.000 0.000 0.280 134 K C -0.377 176.230 176.600 0.013 0.000 1.020 134 K CA -0.511 55.782 56.287 0.010 0.000 1.008 134 K CB 0.533 33.041 32.500 0.013 0.000 0.917 134 K HN 0.292 nan 8.250 nan 0.000 0.478 135 L N 2.479 123.708 121.223 0.010 0.000 2.436 135 L HA 0.068 4.408 4.340 0.000 0.000 0.265 135 L C 0.303 177.182 176.870 0.016 0.000 1.168 135 L CA -0.245 54.601 54.840 0.010 0.000 0.815 135 L CB 0.680 42.742 42.059 0.005 0.000 1.109 135 L HN 0.698 nan 8.230 nan 0.000 0.462 136 C N 3.267 122.578 119.300 0.018 0.000 2.246 136 C HA 0.536 4.996 4.460 0.000 0.000 0.329 136 C C 0.912 175.911 174.990 0.015 0.000 1.221 136 C CA -0.867 58.165 59.018 0.023 0.000 1.697 136 C CB -0.807 26.953 27.740 0.035 0.000 2.312 136 C HN 0.911 nan 8.230 nan 0.000 0.509 137 S N 5.083 120.792 115.700 0.015 0.000 2.576 137 S HA 0.130 4.601 4.470 0.000 0.000 0.272 137 S C 1.012 175.616 174.600 0.007 0.000 1.352 137 S CA -0.354 57.852 58.200 0.009 0.000 1.021 137 S CB 0.529 63.735 63.200 0.010 0.000 0.887 137 S HN 0.821 nan 8.310 nan 0.000 0.542 138 L N 1.219 122.441 121.223 -0.002 0.000 2.127 138 L HA -0.106 4.234 4.340 0.000 0.000 0.211 138 L C 2.553 179.423 176.870 0.000 0.000 1.089 138 L CA 1.700 56.534 54.840 -0.009 0.000 0.757 138 L CB -0.480 41.569 42.059 -0.016 0.000 0.899 138 L HN 0.781 nan 8.230 nan 0.000 0.434 139 E N -0.627 119.578 120.200 0.008 0.000 2.072 139 E HA -0.193 4.157 4.350 0.000 0.000 0.190 139 E C 2.085 178.703 176.600 0.030 0.000 0.982 139 E CA 0.981 57.391 56.400 0.017 0.000 0.803 139 E CB -0.051 29.658 29.700 0.016 0.000 0.755 139 E HN 0.431 nan 8.360 nan 0.000 0.453 140 E N 0.362 120.580 120.200 0.030 0.000 2.077 140 E HA -0.192 4.158 4.350 0.000 0.000 0.193 140 E C 2.056 178.693 176.600 0.061 0.000 0.989 140 E CA 0.991 57.416 56.400 0.042 0.000 0.800 140 E CB -0.149 29.573 29.700 0.037 0.000 0.746 140 E HN 0.277 nan 8.360 nan 0.000 0.452 141 A N 0.901 123.752 122.820 0.052 0.000 1.933 141 A HA -0.203 4.117 4.320 0.000 0.000 0.218 141 A C 2.068 179.713 177.584 0.101 0.000 1.175 141 A CA 1.155 53.232 52.037 0.067 0.000 0.628 141 A CB -0.200 18.807 19.000 0.012 0.000 0.814 141 A HN 0.108 nan 8.150 nan 0.000 0.444 142 Q N -0.763 119.080 119.800 0.070 0.000 2.137 142 Q HA -0.071 4.269 4.340 0.000 0.000 0.198 142 Q C 2.223 178.305 176.000 0.138 0.000 0.960 142 Q CA 1.076 56.937 55.803 0.097 0.000 0.847 142 Q CB -0.425 28.340 28.738 0.046 0.000 0.915 142 Q HN 0.719 nan 8.270 nan 0.000 0.448 143 R N 0.756 121.316 120.500 0.099 0.000 2.075 143 R HA -0.051 4.289 4.340 0.000 0.000 0.232 143 R C 2.111 178.470 176.300 0.099 0.000 1.126 143 R CA 0.905 57.056 56.100 0.085 0.000 0.963 143 R CB -0.307 30.028 30.300 0.058 0.000 0.858 143 R HN 0.241 nan 8.270 nan 0.000 0.435 144 I N -0.327 120.316 120.570 0.123 0.000 2.252 144 I HA -0.256 3.914 4.170 0.000 0.000 0.245 144 I C 2.234 178.441 176.117 0.151 0.000 1.102 144 I CA 0.930 62.303 61.300 0.122 0.000 1.385 144 I CB -0.364 37.717 38.000 0.136 0.000 1.064 144 I HN 0.340 nan 8.210 nan 0.000 0.414 145 W N 1.754 123.061 121.300 0.011 0.000 2.721 145 W HA -0.135 4.525 4.660 0.000 0.000 0.245 145 W C 1.941 178.462 176.519 0.003 0.000 1.276 145 W CA 1.084 58.434 57.345 0.007 0.000 1.342 145 W CB 0.206 29.672 29.460 0.009 0.000 1.135 145 W HN 0.140 nan 8.180 nan 0.000 0.654 146 K N -0.974 119.496 120.400 0.117 0.000 2.286 146 K HA -0.014 4.306 4.320 0.000 0.000 0.203 146 K C 2.162 178.758 176.600 -0.006 0.000 1.078 146 K CA 0.281 56.597 56.287 0.048 0.000 0.957 146 K CB -0.254 32.291 32.500 0.076 0.000 1.018 146 K HN -0.171 nan 8.250 nan 0.000 0.484 147 Q N 0.763 120.568 119.800 0.008 0.000 2.096 147 Q HA -0.105 4.235 4.340 0.000 0.000 0.204 147 Q C 0.070 176.046 176.000 -0.040 0.000 0.982 147 Q CA 1.395 57.193 55.803 -0.008 0.000 0.850 147 Q CB 0.132 28.875 28.738 0.008 0.000 0.901 147 Q HN -0.025 nan 8.270 nan 0.000 0.422 148 K N 0.057 120.418 120.400 -0.067 0.000 2.206 148 K HA 0.228 4.548 4.320 0.000 0.000 0.264 148 K C -0.138 176.334 176.600 -0.212 0.000 0.967 148 K CA -0.229 55.988 56.287 -0.118 0.000 0.844 148 K CB 1.883 34.318 32.500 -0.109 0.000 1.099 148 K HN -0.098 nan 8.250 nan 0.000 0.441 149 S N 1.003 116.578 115.700 -0.207 0.000 2.136 149 S HA 0.124 4.595 4.470 0.000 0.000 0.205 149 S C 0.513 174.879 174.600 -0.389 0.000 1.346 149 S CA 0.099 58.145 58.200 -0.257 0.000 1.084 149 S CB 0.071 63.172 63.200 -0.165 0.000 0.767 149 S HN 0.723 nan 8.310 nan 0.000 0.423 150 A N 0.791 123.428 122.820 -0.305 0.000 2.810 150 A HA 0.193 4.513 4.320 0.000 0.000 0.247 150 A C 0.385 177.807 177.584 -0.270 0.000 1.576 150 A CA 0.126 51.977 52.037 -0.310 0.000 1.294 150 A CB -0.707 18.182 19.000 -0.185 0.000 0.976 150 A HN 0.599 nan 8.150 nan 0.000 0.631 151 E N -0.214 119.806 120.200 -0.299 0.000 2.734 151 E HA 0.262 4.612 4.350 0.000 0.000 0.211 151 E C -0.818 175.610 176.600 -0.287 0.000 0.991 151 E CA -0.011 56.233 56.400 -0.259 0.000 1.065 151 E CB 0.484 30.070 29.700 -0.191 0.000 1.047 151 E HN 0.649 nan 8.360 nan 0.000 0.470 152 I N 0.834 121.207 120.570 -0.327 0.000 2.493 152 I HA 0.219 4.389 4.170 0.000 0.000 0.298 152 I C -0.386 175.640 176.117 -0.152 0.000 0.998 152 I CA -1.058 60.108 61.300 -0.223 0.000 1.137 152 I CB 1.068 38.944 38.000 -0.207 0.000 1.310 152 I HN -0.060 nan 8.210 nan 0.000 0.445 153 Y N 6.257 126.576 120.300 0.032 0.000 2.526 153 Y HA 0.120 4.670 4.550 0.000 0.000 0.330 153 Y C -1.667 174.319 175.900 0.145 0.000 1.156 153 Y CA -1.574 56.567 58.100 0.068 0.000 1.419 153 Y CB -0.198 38.300 38.460 0.064 0.000 1.250 153 Y HN 0.307 nan 8.280 nan 0.000 0.540 154 P HA 0.069 nan 4.420 nan 0.000 0.267 154 P C -0.668 176.768 177.300 0.227 0.000 1.205 154 P CA 0.059 63.338 63.100 0.300 0.000 0.765 154 P CB 0.817 32.651 31.700 0.223 0.000 0.828 155 I N 3.984 124.668 120.570 0.190 0.000 2.331 155 I HA 0.234 4.404 4.170 0.000 0.000 0.292 155 I C 0.951 177.094 176.117 0.044 0.000 0.998 155 I CA -0.550 60.811 61.300 0.103 0.000 1.267 155 I CB 0.746 38.796 38.000 0.083 0.000 1.386 155 I HN 0.293 nan 8.210 nan 0.000 0.476 156 M N 4.450 124.067 119.600 0.029 0.000 2.241 156 M HA 0.095 4.575 4.480 0.000 0.000 0.335 156 M C 0.267 176.555 176.300 -0.019 0.000 1.122 156 M CA -0.235 55.069 55.300 0.007 0.000 1.164 156 M CB 0.271 32.875 32.600 0.006 0.000 1.459 156 M HN 0.457 nan 8.290 nan 0.000 0.461 157 D N 2.681 123.067 120.400 -0.024 0.000 2.586 157 D HA -0.094 4.546 4.640 0.000 0.000 0.234 157 D C 0.728 177.005 176.300 -0.038 0.000 1.132 157 D CA 0.706 54.685 54.000 -0.035 0.000 0.860 157 D CB 0.733 41.515 40.800 -0.030 0.000 1.159 157 D HN 0.536 nan 8.370 nan 0.000 0.490 158 K N 1.929 122.303 120.400 -0.045 0.000 2.097 158 K HA -0.176 4.144 4.320 0.000 0.000 0.206 158 K C 1.894 178.468 176.600 -0.043 0.000 1.049 158 K CA 1.427 57.685 56.287 -0.048 0.000 0.933 158 K CB -0.006 32.465 32.500 -0.048 0.000 0.717 158 K HN 0.466 nan 8.250 nan 0.000 0.442 159 S N -0.274 115.404 115.700 -0.037 0.000 2.442 159 S HA -0.099 4.371 4.470 0.000 0.000 0.236 159 S C 1.672 176.255 174.600 -0.030 0.000 1.007 159 S CA 1.426 59.607 58.200 -0.032 0.000 0.965 159 S CB -0.064 63.120 63.200 -0.028 0.000 0.773 159 S HN 0.376 nan 8.310 nan 0.000 0.504 160 S N 0.511 116.193 115.700 -0.030 0.000 2.733 160 S HA 0.265 4.735 4.470 0.000 0.000 0.247 160 S C 0.386 174.970 174.600 -0.028 0.000 1.043 160 S CA -0.928 57.256 58.200 -0.026 0.000 1.066 160 S CB -0.169 63.019 63.200 -0.021 0.000 1.045 160 S HN 0.720 nan 8.310 nan 0.000 0.586 161 R N 1.707 122.186 120.500 -0.035 0.000 2.390 161 R HA 0.513 4.853 4.340 0.000 0.000 0.291 161 R C -0.618 175.655 176.300 -0.045 0.000 1.070 161 R CA 0.032 56.109 56.100 -0.038 0.000 1.014 161 R CB 0.122 30.395 30.300 -0.045 0.000 1.007 161 R HN 0.136 nan 8.270 nan 0.000 0.466 162 T N 0.955 115.486 114.554 -0.037 0.000 3.336 162 T HA 0.303 4.653 4.350 0.000 0.000 0.384 162 T C 0.023 174.707 174.700 -0.027 0.000 1.704 162 T CA -0.933 61.144 62.100 -0.039 0.000 1.334 162 T CB 0.191 69.032 68.868 -0.045 0.000 1.131 162 T HN 0.530 nan 8.240 nan 0.000 0.684 163 R N 1.626 122.103 120.500 -0.038 0.000 2.389 163 R HA 0.492 4.832 4.340 0.000 0.000 0.295 163 R C -0.798 175.595 176.300 0.155 0.000 1.075 163 R CA -0.671 55.434 56.100 0.008 0.000 1.005 163 R CB 0.570 30.694 30.300 -0.293 0.000 0.987 163 R HN 0.353 nan 8.270 nan 0.000 0.452 164 L N 1.913 123.327 121.223 0.319 0.000 2.362 164 L HA 0.647 4.987 4.340 0.000 0.000 0.271 164 L C -0.578 176.646 176.870 0.589 0.000 1.002 164 L CA -0.319 54.736 54.840 0.358 0.000 0.818 164 L CB 1.960 44.076 42.059 0.095 0.000 1.298 164 L HN 0.784 nan 8.230 nan 0.000 0.420 165 A N 2.947 126.036 122.820 0.448 0.000 2.498 165 A HA 0.859 5.179 4.320 0.000 0.000 0.298 165 A C -1.951 175.618 177.584 -0.025 0.000 1.075 165 A CA -0.479 51.691 52.037 0.222 0.000 0.714 165 A CB 1.767 20.787 19.000 0.032 0.000 1.299 165 A HN 0.571 nan 8.150 nan 0.000 0.407 166 L N 1.825 122.808 121.223 -0.399 0.000 2.385 166 L HA 0.770 5.110 4.340 0.000 0.000 0.273 166 L C -1.457 175.133 176.870 -0.467 0.000 0.990 166 L CA -0.260 54.235 54.840 -0.575 0.000 0.821 166 L CB 1.332 42.676 42.059 -1.192 0.000 1.279 166 L HN 0.587 nan 8.230 nan 0.000 0.412 167 I N 6.343 126.712 120.570 -0.334 0.000 2.382 167 I HA 0.408 4.578 4.170 0.000 0.000 0.286 167 I C -0.677 175.275 176.117 -0.275 0.000 1.002 167 I CA -0.364 60.755 61.300 -0.303 0.000 1.135 167 I CB 1.629 39.517 38.000 -0.187 0.000 1.288 167 I HN 0.509 nan 8.210 nan 0.000 0.448 168 I N 6.322 126.691 120.570 -0.334 0.000 2.328 168 I HA 0.276 4.446 4.170 0.000 0.000 0.287 168 I C -0.453 175.619 176.117 -0.075 0.000 1.012 168 I CA -0.304 60.891 61.300 -0.175 0.000 1.195 168 I CB 1.379 39.307 38.000 -0.119 0.000 1.350 168 I HN 0.557 nan 8.210 nan 0.000 0.464 169 C N 6.498 125.764 119.300 -0.058 0.000 2.379 169 C HA 0.492 4.952 4.460 0.000 0.000 0.323 169 C C -0.369 174.592 174.990 -0.048 0.000 1.262 169 C CA -0.560 58.440 59.018 -0.030 0.000 1.581 169 C CB 0.442 28.156 27.740 -0.044 0.000 2.221 169 C HN 0.793 nan 8.230 nan 0.000 0.497 170 N N 3.623 122.305 118.700 -0.030 0.000 2.417 170 N HA 0.288 5.028 4.740 0.000 0.000 0.274 170 N C 0.240 175.634 175.510 -0.192 0.000 0.987 170 N CA -0.194 52.737 53.050 -0.198 0.000 0.912 170 N CB 1.809 40.168 38.487 -0.212 0.000 1.177 170 N HN 0.895 nan 8.380 nan 0.000 0.490 171 E N 2.040 122.070 120.200 -0.284 0.000 2.357 171 E HA 0.071 4.421 4.350 0.000 0.000 0.202 171 E C -0.417 176.129 176.600 -0.090 0.000 0.855 171 E CA 0.256 56.608 56.400 -0.080 0.000 1.048 171 E CB 0.447 30.121 29.700 -0.043 0.000 1.037 171 E HN 0.389 nan 8.360 nan 0.000 0.499 172 E N 0.221 120.270 120.200 -0.252 0.000 2.200 172 E HA 0.330 4.680 4.350 0.000 0.000 0.283 172 E C -1.497 174.904 176.600 -0.331 0.000 1.015 172 E CA -0.182 56.136 56.400 -0.137 0.000 0.819 172 E CB 0.818 30.466 29.700 -0.088 0.000 1.081 172 E HN 0.069 nan 8.360 nan 0.000 0.397 173 F N 1.676 121.667 119.950 0.069 0.000 2.546 173 F HA 0.257 4.784 4.527 -0.000 0.000 0.320 173 F C 1.068 176.905 175.800 0.061 0.000 1.076 173 F CA -0.841 57.209 58.000 0.084 0.000 0.928 173 F CB 1.695 40.778 39.000 0.138 0.000 1.189 173 F HN 0.376 nan 8.300 nan 0.000 0.465 174 D N 0.381 120.916 120.400 0.225 0.000 2.092 174 D HA -0.126 4.514 4.640 0.000 0.000 0.193 174 D C 1.598 177.969 176.300 0.118 0.000 0.994 174 D CA 1.894 55.972 54.000 0.130 0.000 0.828 174 D CB 0.012 40.869 40.800 0.096 0.000 0.963 174 D HN 0.424 nan 8.370 nan 0.000 0.450 175 S N -0.486 115.291 115.700 0.127 0.000 2.665 175 S HA 0.203 4.673 4.470 0.000 0.000 0.240 175 S C 1.094 175.720 174.600 0.042 0.000 1.081 175 S CA -0.423 57.814 58.200 0.061 0.000 0.887 175 S CB 0.588 63.797 63.200 0.015 0.000 0.805 175 S HN 0.268 nan 8.310 nan 0.000 0.486 176 I N 1.289 121.885 120.570 0.043 0.000 2.612 176 I HA 0.471 4.641 4.170 0.000 0.000 0.295 176 I C -2.995 173.123 176.117 0.002 0.000 1.011 176 I CA -2.620 58.625 61.300 -0.091 0.000 1.326 176 I CB -0.106 37.700 38.000 -0.324 0.000 1.427 176 I HN -0.170 nan 8.210 nan 0.000 0.537 177 P HA 0.037 nan 4.420 nan 0.000 0.268 177 P C -0.661 176.795 177.300 0.261 0.000 1.208 177 P CA -0.289 62.879 63.100 0.113 0.000 0.777 177 P CB 0.418 32.162 31.700 0.074 0.000 0.875 178 R N 3.072 123.707 120.500 0.225 0.000 2.442 178 R HA 0.081 4.421 4.340 0.000 0.000 0.291 178 R C 0.116 176.525 176.300 0.182 0.000 1.069 178 R CA -0.075 56.176 56.100 0.251 0.000 1.022 178 R CB 0.225 30.619 30.300 0.155 0.000 0.976 178 R HN 0.429 nan 8.270 nan 0.000 0.443 179 R N 3.052 123.664 120.500 0.186 0.000 4.154 179 R HA 0.055 4.395 4.340 0.000 0.000 0.186 179 R C -0.247 176.078 176.300 0.043 0.000 1.750 179 R CA 0.057 56.189 56.100 0.053 0.000 1.431 179 R CB -0.048 30.266 30.300 0.023 0.000 1.383 179 R HN 0.532 nan 8.270 nan 0.000 0.788 180 T N 0.475 115.055 114.554 0.044 0.000 2.871 180 T HA 0.124 4.475 4.350 0.000 0.000 0.296 180 T C 1.453 176.162 174.700 0.015 0.000 0.998 180 T CA 1.049 63.167 62.100 0.030 0.000 1.162 180 T CB 1.027 69.914 68.868 0.031 0.000 0.947 180 T HN 0.818 nan 8.240 nan 0.000 0.536 181 G N 1.966 110.772 108.800 0.010 0.000 2.213 181 G HA2 -0.192 3.768 3.960 0.000 0.000 0.226 181 G HA3 -0.192 3.768 3.960 0.000 0.000 0.226 181 G C 1.152 176.051 174.900 -0.002 0.000 0.992 181 G CA 0.144 45.246 45.100 0.003 0.000 0.632 181 G HN 1.024 nan 8.290 nan 0.000 0.511 182 A N 0.263 123.082 122.820 -0.001 0.000 2.024 182 A HA 0.150 4.470 4.320 0.000 0.000 0.220 182 A C 1.905 179.481 177.584 -0.014 0.000 1.164 182 A CA 2.428 54.461 52.037 -0.007 0.000 0.643 182 A CB -0.302 18.697 19.000 -0.001 0.000 0.806 182 A HN 0.585 nan 8.150 nan 0.000 0.451 183 E N -0.261 119.932 120.200 -0.012 0.000 2.150 183 E HA -0.091 4.259 4.350 0.000 0.000 0.193 183 E C 1.803 178.393 176.600 -0.016 0.000 0.985 183 E CA 1.239 57.630 56.400 -0.016 0.000 0.814 183 E CB -0.244 29.448 29.700 -0.013 0.000 0.752 183 E HN 0.344 nan 8.360 nan 0.000 0.466 184 V N 1.097 121.003 119.914 -0.013 0.000 2.548 184 V HA -0.178 3.942 4.120 0.000 0.000 0.249 184 V C 1.464 177.548 176.094 -0.017 0.000 1.055 184 V CA 1.767 64.060 62.300 -0.013 0.000 1.065 184 V CB -0.437 31.381 31.823 -0.008 0.000 0.681 184 V HN 0.208 nan 8.190 nan 0.000 0.462 185 D N 0.363 120.752 120.400 -0.017 0.000 2.123 185 D HA -0.046 4.594 4.640 0.000 0.000 0.200 185 D C 2.127 178.409 176.300 -0.031 0.000 0.976 185 D CA 1.174 55.161 54.000 -0.021 0.000 0.831 185 D CB -0.083 40.707 40.800 -0.018 0.000 0.974 185 D HN 0.382 nan 8.370 nan 0.000 0.469 186 I N 1.000 121.551 120.570 -0.033 0.000 2.179 186 I HA -0.260 3.910 4.170 0.000 0.000 0.242 186 I C 2.364 178.457 176.117 -0.040 0.000 1.088 186 I CA 1.122 62.397 61.300 -0.042 0.000 1.357 186 I CB -0.427 37.548 38.000 -0.041 0.000 1.051 186 I HN -0.031 nan 8.210 nan 0.000 0.409 187 T N 0.422 114.957 114.554 -0.032 0.000 2.684 187 T HA -0.170 4.180 4.350 0.000 0.000 0.267 187 T C 1.875 176.556 174.700 -0.032 0.000 1.036 187 T CA 1.717 63.800 62.100 -0.029 0.000 1.148 187 T CB -0.802 68.053 68.868 -0.022 0.000 0.863 187 T HN 0.608 nan 8.240 nan 0.000 0.436 188 G N 1.091 109.872 108.800 -0.031 0.000 2.404 188 G HA2 -0.148 3.812 3.960 0.000 0.000 0.215 188 G HA3 -0.148 3.812 3.960 0.000 0.000 0.215 188 G C 1.541 176.413 174.900 -0.047 0.000 1.174 188 G CA 0.574 45.654 45.100 -0.034 0.000 0.780 188 G HN 0.262 nan 8.290 nan 0.000 0.537 189 M N 0.873 120.440 119.600 -0.055 0.000 2.132 189 M HA -0.002 4.478 4.480 0.000 0.000 0.263 189 M C 2.706 178.953 176.300 -0.088 0.000 1.065 189 M CA 1.213 56.466 55.300 -0.077 0.000 1.122 189 M CB -1.547 31.007 32.600 -0.077 0.000 1.365 189 M HN 0.145 nan 8.290 nan 0.000 0.411 190 T N 0.871 115.383 114.554 -0.070 0.000 2.684 190 T HA -0.135 4.216 4.350 0.000 0.000 0.267 190 T C 1.899 176.570 174.700 -0.049 0.000 1.036 190 T CA 1.255 63.319 62.100 -0.060 0.000 1.148 190 T CB -0.050 68.790 68.868 -0.047 0.000 0.863 190 T HN 0.194 nan 8.240 nan 0.000 0.436 191 M N 0.626 120.200 119.600 -0.043 0.000 2.175 191 M HA 0.080 4.560 4.480 0.000 0.000 0.264 191 M C 2.338 178.613 176.300 -0.042 0.000 1.063 191 M CA 1.052 56.331 55.300 -0.035 0.000 1.119 191 M CB -1.451 31.132 32.600 -0.029 0.000 1.377 191 M HN 0.237 nan 8.290 nan 0.000 0.415 192 L N 0.600 121.786 121.223 -0.062 0.000 2.027 192 L HA -0.114 4.226 4.340 0.000 0.000 0.206 192 L C 2.121 178.928 176.870 -0.106 0.000 1.074 192 L CA 1.635 56.426 54.840 -0.081 0.000 0.745 192 L CB -0.683 41.317 42.059 -0.098 0.000 0.898 192 L HN 0.208 nan 8.230 nan 0.000 0.433 193 L N -0.868 120.270 121.223 -0.141 0.000 2.131 193 L HA -0.198 4.142 4.340 0.000 0.000 0.210 193 L C 2.658 179.565 176.870 0.061 0.000 1.092 193 L CA 1.242 55.998 54.840 -0.140 0.000 0.759 193 L CB -0.594 41.335 42.059 -0.217 0.000 0.903 193 L HN 0.434 nan 8.230 nan 0.000 0.435 194 Q N -0.174 119.636 119.800 0.017 0.000 2.046 194 Q HA -0.156 4.184 4.340 0.000 0.000 0.200 194 Q C 2.076 178.081 176.000 0.009 0.000 0.975 194 Q CA 1.224 57.043 55.803 0.026 0.000 0.836 194 Q CB 0.047 28.787 28.738 0.003 0.000 0.896 194 Q HN 0.488 nan 8.270 nan 0.000 0.428 195 N N 0.531 119.228 118.700 -0.006 0.000 2.137 195 N HA -0.172 4.568 4.740 0.000 0.000 0.190 195 N C 1.562 177.069 175.510 -0.005 0.000 1.017 195 N CA 1.121 54.164 53.050 -0.011 0.000 0.859 195 N CB -0.143 38.333 38.487 -0.018 0.000 1.002 195 N HN 0.272 nan 8.380 nan 0.000 0.428 196 L N -0.910 120.324 121.223 0.018 0.000 2.492 196 L HA 0.136 4.476 4.340 0.000 0.000 0.223 196 L C 1.316 178.162 176.870 -0.039 0.000 1.132 196 L CA 0.470 55.339 54.840 0.048 0.000 0.850 196 L CB -0.041 42.087 42.059 0.115 0.000 0.966 196 L HN 0.270 nan 8.230 nan 0.000 0.454 197 G N -1.679 107.083 108.800 -0.065 0.000 2.175 197 G HA2 -0.235 3.725 3.960 0.000 0.000 0.182 197 G HA3 -0.235 3.725 3.960 0.000 0.000 0.182 197 G C -0.196 174.547 174.900 -0.263 0.000 1.003 197 G CA -0.712 44.271 45.100 -0.195 0.000 0.666 197 G HN 0.165 nan 8.290 nan 0.000 0.506 198 Y N 1.628 121.922 120.300 -0.009 0.000 2.323 198 Y HA 0.640 5.190 4.550 0.000 0.000 0.331 198 Y C 0.986 176.892 175.900 0.010 0.000 1.092 198 Y CA -0.460 57.653 58.100 0.022 0.000 1.150 198 Y CB 1.698 40.181 38.460 0.038 0.000 1.200 198 Y HN 0.054 nan 8.280 nan 0.000 0.472 199 S N 2.414 118.212 115.700 0.163 0.000 2.499 199 S HA 0.359 4.829 4.470 0.000 0.000 0.275 199 S C -0.477 174.198 174.600 0.125 0.000 1.257 199 S CA -0.705 57.557 58.200 0.104 0.000 1.050 199 S CB 0.191 63.430 63.200 0.066 0.000 0.937 199 S HN 0.376 nan 8.310 nan 0.000 0.490 200 V N 4.105 124.061 119.914 0.070 0.000 2.370 200 V HA 0.316 4.436 4.120 0.000 0.000 0.283 200 V C 0.040 176.141 176.094 0.011 0.000 1.023 200 V CA -0.847 61.473 62.300 0.034 0.000 0.857 200 V CB 1.535 33.355 31.823 -0.005 0.000 0.985 200 V HN 0.701 nan 8.190 nan 0.000 0.443 201 D N 3.415 123.814 120.400 -0.002 0.000 2.274 201 D HA 0.431 5.071 4.640 0.000 0.000 0.239 201 D C -0.759 175.496 176.300 -0.074 0.000 1.104 201 D CA -0.008 53.981 54.000 -0.019 0.000 0.840 201 D CB 2.084 42.890 40.800 0.010 0.000 1.100 201 D HN 0.314 nan 8.370 nan 0.000 0.477 202 V N 5.079 124.957 119.914 -0.059 0.000 2.357 202 V HA 0.330 4.450 4.120 0.000 0.000 0.284 202 V C 0.235 176.289 176.094 -0.066 0.000 1.018 202 V CA -0.745 61.510 62.300 -0.075 0.000 0.841 202 V CB 1.474 33.261 31.823 -0.060 0.000 0.991 202 V HN 0.278 nan 8.190 nan 0.000 0.437 203 K N 4.254 124.604 120.400 -0.083 0.000 2.259 203 K HA 0.674 4.994 4.320 0.000 0.000 0.252 203 K C -0.813 175.748 176.600 -0.065 0.000 0.936 203 K CA -0.709 55.540 56.287 -0.064 0.000 0.810 203 K CB 2.882 35.346 32.500 -0.060 0.000 1.143 203 K HN 0.542 nan 8.250 nan 0.000 0.427 204 K N 1.587 121.952 120.400 -0.058 0.000 2.385 204 K HA 0.307 4.627 4.320 0.000 0.000 0.248 204 K C -0.657 175.893 176.600 -0.084 0.000 0.955 204 K CA -0.905 55.339 56.287 -0.072 0.000 0.816 204 K CB 1.435 33.894 32.500 -0.069 0.000 1.250 204 K HN 0.561 nan 8.250 nan 0.000 0.434 205 N N 1.778 120.399 118.700 -0.131 0.000 2.629 205 N HA -0.221 4.519 4.740 0.000 0.000 0.278 205 N C -1.112 174.335 175.510 -0.105 0.000 1.102 205 N CA 0.930 53.873 53.050 -0.178 0.000 0.759 205 N CB -1.165 37.213 38.487 -0.181 0.000 0.911 205 N HN 0.432 nan 8.380 nan 0.000 0.553 206 L N 0.017 121.198 121.223 -0.069 0.000 2.346 206 L HA 0.478 4.818 4.340 0.000 0.000 0.274 206 L C 1.292 178.172 176.870 0.017 0.000 1.007 206 L CA -0.986 53.846 54.840 -0.015 0.000 0.818 206 L CB 1.839 43.904 42.059 0.010 0.000 1.284 206 L HN 0.248 nan 8.230 nan 0.000 0.424 207 T N -1.288 113.284 114.554 0.031 0.000 2.813 207 T HA 0.290 4.640 4.350 0.000 0.000 0.297 207 T C 1.268 176.006 174.700 0.063 0.000 1.036 207 T CA -0.037 62.097 62.100 0.056 0.000 1.044 207 T CB 1.370 70.268 68.868 0.050 0.000 0.993 207 T HN 0.671 nan 8.240 nan 0.000 0.535 208 A N 0.954 123.816 122.820 0.070 0.000 1.978 208 A HA -0.054 4.266 4.320 0.000 0.000 0.220 208 A C 2.673 180.288 177.584 0.050 0.000 1.170 208 A CA 2.033 54.104 52.037 0.057 0.000 0.636 208 A CB -1.379 17.652 19.000 0.051 0.000 0.810 208 A HN 0.816 nan 8.150 nan 0.000 0.448 209 S N -0.517 115.211 115.700 0.047 0.000 2.368 209 S HA -0.133 4.337 4.470 0.000 0.000 0.224 209 S C 1.669 176.294 174.600 0.042 0.000 1.029 209 S CA 1.353 59.577 58.200 0.041 0.000 0.988 209 S CB -0.387 62.834 63.200 0.035 0.000 0.838 209 S HN 0.621 nan 8.310 nan 0.000 0.462 210 D N 1.121 121.546 120.400 0.041 0.000 2.117 210 D HA -0.070 4.570 4.640 0.000 0.000 0.197 210 D C 1.944 178.276 176.300 0.054 0.000 0.987 210 D CA 1.027 55.050 54.000 0.039 0.000 0.829 210 D CB -0.320 40.496 40.800 0.028 0.000 0.961 210 D HN 0.420 nan 8.370 nan 0.000 0.460 211 M N 0.355 119.996 119.600 0.070 0.000 2.086 211 M HA -0.144 4.336 4.480 0.000 0.000 0.261 211 M C 2.285 178.652 176.300 0.113 0.000 1.067 211 M CA 1.283 56.647 55.300 0.107 0.000 1.116 211 M CB -0.516 32.163 32.600 0.132 0.000 1.348 211 M HN -0.041 nan 8.290 nan 0.000 0.407 212 T N 0.253 114.858 114.554 0.084 0.000 2.684 212 T HA -0.148 4.202 4.350 0.000 0.000 0.267 212 T C 1.756 176.507 174.700 0.084 0.000 1.036 212 T CA 2.062 64.211 62.100 0.081 0.000 1.148 212 T CB -0.426 68.477 68.868 0.058 0.000 0.863 212 T HN 0.427 nan 8.240 nan 0.000 0.436 213 T N 1.334 115.927 114.554 0.065 0.000 2.720 213 T HA -0.118 4.232 4.350 0.000 0.000 0.268 213 T C 1.994 176.736 174.700 0.070 0.000 1.037 213 T CA 1.448 63.580 62.100 0.053 0.000 1.144 213 T CB -0.275 68.614 68.868 0.035 0.000 0.864 213 T HN 0.307 nan 8.240 nan 0.000 0.444 214 E N 0.463 120.709 120.200 0.078 0.000 2.072 214 E HA -0.027 4.323 4.350 0.000 0.000 0.191 214 E C 1.963 178.648 176.600 0.142 0.000 0.985 214 E CA 0.473 56.925 56.400 0.088 0.000 0.801 214 E CB -0.444 29.289 29.700 0.054 0.000 0.750 214 E HN 0.146 nan 8.360 nan 0.000 0.452 215 L N 0.943 122.259 121.223 0.154 0.000 2.042 215 L HA -0.151 4.189 4.340 0.000 0.000 0.210 215 L C 2.174 179.198 176.870 0.258 0.000 1.076 215 L CA 1.831 56.799 54.840 0.213 0.000 0.749 215 L CB -0.954 41.226 42.059 0.200 0.000 0.893 215 L HN 0.210 nan 8.230 nan 0.000 0.432 216 E N -1.045 119.274 120.200 0.200 0.000 2.085 216 E HA -0.216 4.135 4.350 0.000 0.000 0.194 216 E C 2.210 178.980 176.600 0.283 0.000 0.994 216 E CA 1.351 57.887 56.400 0.226 0.000 0.801 216 E CB -0.088 29.684 29.700 0.120 0.000 0.743 216 E HN 0.496 nan 8.360 nan 0.000 0.453 217 A N 0.050 122.980 122.820 0.182 0.000 1.933 217 A HA -0.182 4.138 4.320 0.000 0.000 0.218 217 A C 1.993 179.731 177.584 0.258 0.000 1.175 217 A CA 1.176 53.311 52.037 0.162 0.000 0.628 217 A CB -0.739 18.326 19.000 0.108 0.000 0.814 217 A HN 0.442 nan 8.150 nan 0.000 0.444 218 F N 0.902 120.935 119.950 0.139 0.000 2.146 218 F HA 0.001 4.528 4.527 0.000 0.000 0.298 218 F C 2.427 178.391 175.800 0.273 0.000 1.096 218 F CA 1.020 59.121 58.000 0.168 0.000 1.275 218 F CB -0.392 38.690 39.000 0.136 0.000 1.008 218 F HN 0.221 nan 8.300 nan 0.000 0.480 219 A N -1.623 121.341 122.820 0.241 0.000 2.168 219 A HA -0.140 4.180 4.320 0.000 0.000 0.215 219 A C 1.190 178.772 177.584 -0.004 0.000 1.152 219 A CA 1.375 53.452 52.037 0.067 0.000 0.716 219 A CB -1.095 17.947 19.000 0.069 0.000 0.794 219 A HN 0.602 nan 8.150 nan 0.000 0.465 220 H N -0.799 118.300 119.070 0.049 0.000 2.586 220 H HA 0.206 4.762 4.556 0.000 0.000 0.273 220 H C 0.203 175.522 175.328 -0.015 0.000 0.997 220 H CA -0.269 55.793 56.048 0.024 0.000 1.177 220 H CB 0.320 30.099 29.762 0.028 0.000 1.471 220 H HN 0.156 nan 8.280 nan 0.000 0.538 221 R N 2.089 122.593 120.500 0.007 0.000 2.401 221 R HA 0.021 4.361 4.340 0.000 0.000 0.299 221 R C -1.699 174.504 176.300 -0.163 0.000 1.064 221 R CA -1.317 54.696 56.100 -0.145 0.000 1.000 221 R CB 0.283 30.351 30.300 -0.387 0.000 0.973 221 R HN 0.282 nan 8.270 nan 0.000 0.438 222 P HA -0.109 nan 4.420 nan 0.000 0.220 222 P C 0.284 177.525 177.300 -0.099 0.000 1.148 222 P CA 1.053 64.110 63.100 -0.071 0.000 0.803 222 P CB 0.401 32.075 31.700 -0.044 0.000 0.782 223 E N -1.028 119.067 120.200 -0.175 0.000 2.265 223 E HA -0.192 4.158 4.350 0.000 0.000 0.196 223 E C 1.998 178.516 176.600 -0.138 0.000 0.996 223 E CA 0.818 57.119 56.400 -0.165 0.000 0.832 223 E CB -0.704 28.878 29.700 -0.196 0.000 0.756 223 E HN 0.421 nan 8.360 nan 0.000 0.491 224 H N 0.431 119.434 119.070 -0.112 0.000 2.457 224 H HA -0.057 4.499 4.556 0.000 0.000 0.297 224 H C 1.893 177.177 175.328 -0.073 0.000 1.092 224 H CA 1.019 56.998 56.048 -0.115 0.000 1.309 224 H CB 0.062 29.717 29.762 -0.179 0.000 1.382 224 H HN 0.094 nan 8.280 nan 0.000 0.535 225 K N 0.746 121.174 120.400 0.046 0.000 2.063 225 K HA -0.092 4.228 4.320 0.000 0.000 0.208 225 K C 0.865 177.472 176.600 0.012 0.000 1.048 225 K CA 1.735 58.032 56.287 0.017 0.000 0.928 225 K CB 0.070 32.569 32.500 -0.001 0.000 0.713 225 K HN 0.381 nan 8.250 nan 0.000 0.442 226 T N -1.299 113.256 114.554 0.002 0.000 3.240 226 T HA 0.210 4.560 4.350 0.000 0.000 0.248 226 T C 0.017 174.719 174.700 0.004 0.000 0.929 226 T CA -0.611 61.488 62.100 -0.001 0.000 0.939 226 T CB 0.425 69.286 68.868 -0.013 0.000 1.114 226 T HN -0.029 nan 8.240 nan 0.000 0.558 227 S N 0.804 116.520 115.700 0.028 0.000 2.634 227 S HA 0.527 4.997 4.470 0.000 0.000 0.296 227 S C -0.285 174.344 174.600 0.049 0.000 1.104 227 S CA -0.591 57.636 58.200 0.044 0.000 0.920 227 S CB 1.690 64.950 63.200 0.099 0.000 1.111 227 S HN 0.421 nan 8.310 nan 0.000 0.493 228 D N 0.282 120.713 120.400 0.053 0.000 2.449 228 D HA 0.252 4.892 4.640 0.000 0.000 0.210 228 D C 0.316 176.645 176.300 0.047 0.000 1.094 228 D CA 0.262 54.293 54.000 0.051 0.000 0.846 228 D CB 0.172 41.006 40.800 0.057 0.000 1.003 228 D HN 0.519 nan 8.370 nan 0.000 0.504 229 S N -2.408 113.358 115.700 0.109 0.000 2.615 229 S HA 0.617 5.087 4.470 0.000 0.000 0.268 229 S C -1.009 173.762 174.600 0.285 0.000 1.146 229 S CA -0.815 57.462 58.200 0.127 0.000 0.818 229 S CB 1.963 65.280 63.200 0.195 0.000 1.111 229 S HN 0.007 nan 8.310 nan 0.000 0.465 230 T N 0.416 115.044 114.554 0.124 0.000 2.894 230 T HA 0.699 5.049 4.350 0.000 0.000 0.309 230 T C -2.165 172.445 174.700 -0.149 0.000 1.208 230 T CA -0.428 61.770 62.100 0.162 0.000 1.016 230 T CB 0.827 69.808 68.868 0.189 0.000 1.192 230 T HN 0.484 nan 8.240 nan 0.000 0.491 231 F N 3.481 123.290 119.950 -0.234 0.000 2.467 231 F HA 0.657 5.184 4.527 0.000 0.000 0.336 231 F C -0.530 175.123 175.800 -0.246 0.000 1.123 231 F CA -0.965 56.857 58.000 -0.296 0.000 0.964 231 F CB 1.608 40.315 39.000 -0.489 0.000 1.136 231 F HN 0.189 nan 8.300 nan 0.000 0.447 232 L N 4.801 125.952 121.223 -0.120 0.000 2.313 232 L HA 0.628 4.968 4.340 0.000 0.000 0.283 232 L C -0.700 176.004 176.870 -0.277 0.000 1.013 232 L CA -0.813 53.853 54.840 -0.291 0.000 0.816 232 L CB 1.609 43.543 42.059 -0.209 0.000 1.236 232 L HN 0.249 nan 8.230 nan 0.000 0.419 233 V N 4.429 124.059 119.914 -0.473 0.000 2.483 233 V HA 0.478 4.598 4.120 0.000 0.000 0.297 233 V C -0.682 175.103 176.094 -0.515 0.000 1.027 233 V CA -0.565 61.547 62.300 -0.314 0.000 0.855 233 V CB 1.657 33.372 31.823 -0.180 0.000 0.995 233 V HN 0.406 nan 8.190 nan 0.000 0.424 234 F N 4.814 124.739 119.950 -0.042 0.000 2.426 234 F HA 0.719 5.246 4.527 0.000 0.000 0.348 234 F C 0.177 175.969 175.800 -0.013 0.000 1.124 234 F CA -0.598 57.385 58.000 -0.030 0.000 1.008 234 F CB 1.750 40.739 39.000 -0.019 0.000 1.139 234 F HN 0.248 nan 8.300 nan 0.000 0.452 235 M N 3.664 123.342 119.600 0.131 0.000 2.142 235 M HA 0.569 5.049 4.480 0.000 0.000 0.299 235 M C -0.462 175.901 176.300 0.105 0.000 0.960 235 M CA -0.269 55.082 55.300 0.084 0.000 0.920 235 M CB 2.128 34.744 32.600 0.027 0.000 1.541 235 M HN 0.636 nan 8.290 nan 0.000 0.429 236 S N 0.122 115.888 115.700 0.110 0.000 2.683 236 S HA 0.439 4.909 4.470 0.000 0.000 0.269 236 S C -1.351 173.283 174.600 0.056 0.000 1.165 236 S CA -0.803 57.507 58.200 0.182 0.000 0.840 236 S CB 1.224 64.578 63.200 0.256 0.000 1.169 236 S HN 0.752 nan 8.310 nan 0.000 0.490 237 H N 0.122 119.220 119.070 0.045 0.000 2.745 237 H HA 0.535 5.091 4.556 0.000 0.000 0.373 237 H C 0.586 175.845 175.328 -0.114 0.000 1.226 237 H CA 1.134 57.084 56.048 -0.164 0.000 1.435 237 H CB 0.789 30.266 29.762 -0.475 0.000 1.461 237 H HN 0.848 nan 8.280 nan 0.000 0.616 238 G N 0.638 109.456 108.800 0.029 0.000 2.742 238 G HA2 0.482 4.442 3.960 0.000 0.000 0.296 238 G HA3 0.482 4.442 3.960 0.000 0.000 0.296 238 G C -0.805 174.048 174.900 -0.078 0.000 1.436 238 G CA -0.617 44.453 45.100 -0.049 0.000 0.928 238 G HN 0.631 nan 8.290 nan 0.000 0.520 239 I N -1.162 119.341 120.570 -0.112 0.000 3.449 239 I HA 0.771 4.941 4.170 0.000 0.000 0.294 239 I C 1.678 177.765 176.117 -0.051 0.000 1.163 239 I CA -1.318 59.936 61.300 -0.077 0.000 1.010 239 I CB 1.387 39.339 38.000 -0.079 0.000 1.307 239 I HN 0.424 nan 8.210 nan 0.000 0.518 240 R N 1.008 121.489 120.500 -0.033 0.000 2.119 240 R HA -0.173 4.167 4.340 0.000 0.000 0.246 240 R C 1.628 177.909 176.300 -0.031 0.000 1.146 240 R CA 2.098 58.182 56.100 -0.027 0.000 0.962 240 R CB -0.692 29.597 30.300 -0.018 0.000 0.863 240 R HN 0.801 nan 8.270 nan 0.000 0.442 241 E N -1.409 118.772 120.200 -0.032 0.000 2.299 241 E HA 0.240 4.590 4.350 0.000 0.000 0.193 241 E C 0.522 177.097 176.600 -0.043 0.000 0.998 241 E CA 0.894 57.276 56.400 -0.031 0.000 0.851 241 E CB 0.535 30.225 29.700 -0.018 0.000 0.795 241 E HN 0.497 nan 8.360 nan 0.000 0.492 242 G N -0.943 107.822 108.800 -0.058 0.000 2.360 242 G HA2 0.226 4.186 3.960 0.000 0.000 0.276 242 G HA3 0.226 4.186 3.960 0.000 0.000 0.276 242 G C -1.418 173.430 174.900 -0.087 0.000 1.256 242 G CA -1.002 44.055 45.100 -0.071 0.000 0.890 242 G HN -0.018 nan 8.290 nan 0.000 0.486 243 I N 0.528 121.042 120.570 -0.093 0.000 2.440 243 I HA 0.375 4.545 4.170 0.000 0.000 0.294 243 I C 0.298 176.381 176.117 -0.056 0.000 0.995 243 I CA -0.481 60.779 61.300 -0.068 0.000 1.306 243 I CB 1.461 39.410 38.000 -0.084 0.000 1.407 243 I HN 0.441 nan 8.210 nan 0.000 0.501 244 C N 5.214 124.496 119.300 -0.030 0.000 2.415 244 C HA 0.526 4.986 4.460 0.000 0.000 0.369 244 C C 1.121 176.228 174.990 0.196 0.000 1.279 244 C CA -0.667 58.336 59.018 -0.026 0.000 1.886 244 C CB -0.411 27.261 27.740 -0.112 0.000 2.468 244 C HN 0.936 nan 8.230 nan 0.000 0.553 245 G N 2.236 111.147 108.800 0.185 0.000 2.599 245 G HA2 0.303 4.263 3.960 0.000 0.000 0.264 245 G HA3 0.303 4.263 3.960 0.000 0.000 0.264 245 G C 0.853 175.949 174.900 0.327 0.000 1.200 245 G CA -0.464 44.762 45.100 0.210 0.000 0.896 245 G HN 0.928 nan 8.290 nan 0.000 0.536 246 K N -0.699 119.803 120.400 0.170 0.000 2.209 246 K HA -0.011 4.309 4.320 0.000 0.000 0.204 246 K C 1.359 178.103 176.600 0.241 0.000 1.048 246 K CA 1.167 57.525 56.287 0.118 0.000 0.940 246 K CB 0.068 32.508 32.500 -0.100 0.000 0.729 246 K HN 0.319 nan 8.250 nan 0.000 0.451 247 K N 1.003 121.517 120.400 0.191 0.000 2.500 247 K HA 0.034 4.354 4.320 0.000 0.000 0.206 247 K C -0.644 176.051 176.600 0.159 0.000 1.034 247 K CA -0.262 56.111 56.287 0.145 0.000 1.179 247 K CB 0.065 32.617 32.500 0.088 0.000 0.884 247 K HN 0.271 nan 8.250 nan 0.000 0.493 248 H N 0.949 120.101 119.070 0.137 0.000 2.722 248 H HA 0.147 4.703 4.556 0.000 0.000 0.328 248 H C -0.228 175.122 175.328 0.037 0.000 1.067 248 H CA -0.048 56.048 56.048 0.079 0.000 1.447 248 H CB 0.680 30.487 29.762 0.076 0.000 1.469 248 H HN 0.101 nan 8.280 nan 0.000 0.544 249 S N 2.062 117.377 115.700 -0.642 0.000 2.671 249 S HA 0.206 4.676 4.470 0.000 0.000 0.277 249 S C 0.658 174.900 174.600 -0.597 0.000 1.165 249 S CA -0.875 57.018 58.200 -0.511 0.000 0.822 249 S CB 1.637 64.715 63.200 -0.203 0.000 1.150 249 S HN 0.782 nan 8.310 nan 0.000 0.479 250 E N 0.175 120.191 120.200 -0.307 0.000 2.106 250 E HA -0.170 4.180 4.350 0.000 0.000 0.192 250 E C 1.747 178.272 176.600 -0.125 0.000 0.984 250 E CA 1.562 57.856 56.400 -0.175 0.000 0.806 250 E CB -0.133 29.513 29.700 -0.091 0.000 0.750 250 E HN 0.671 nan 8.360 nan 0.000 0.458 251 Q N -0.518 119.215 119.800 -0.112 0.000 2.083 251 Q HA -0.034 4.306 4.340 0.000 0.000 0.198 251 Q C 0.356 176.316 176.000 -0.066 0.000 0.969 251 Q CA 0.792 56.553 55.803 -0.070 0.000 0.838 251 Q CB 0.441 29.147 28.738 -0.054 0.000 0.900 251 Q HN 0.064 nan 8.270 nan 0.000 0.436 252 V N 0.847 120.705 119.914 -0.093 0.000 2.289 252 V HA 0.384 4.504 4.120 0.000 0.000 0.272 252 V C -2.609 173.428 176.094 -0.094 0.000 1.026 252 V CA -2.354 59.907 62.300 -0.064 0.000 0.807 252 V CB 0.596 32.397 31.823 -0.037 0.000 1.044 252 V HN -0.052 nan 8.190 nan 0.000 0.443 253 P HA 0.276 nan 4.420 nan 0.000 0.271 253 P C -0.580 176.830 177.300 0.184 0.000 1.216 253 P CA 0.197 63.342 63.100 0.075 0.000 0.776 253 P CB 0.675 32.455 31.700 0.133 0.000 0.881 254 D N 3.069 123.709 120.400 0.401 0.000 2.412 254 D HA 0.290 4.930 4.640 0.000 0.000 0.276 254 D C -1.091 175.306 176.300 0.161 0.000 1.196 254 D CA -0.125 54.012 54.000 0.228 0.000 0.905 254 D CB -0.233 40.693 40.800 0.211 0.000 1.081 254 D HN 0.000 nan 8.370 nan 0.000 0.502 255 I N 2.612 123.238 120.570 0.093 0.000 2.474 255 I HA 0.379 4.549 4.170 0.000 0.000 0.294 255 I C -0.488 175.630 176.117 0.001 0.000 1.005 255 I CA -1.090 60.218 61.300 0.013 0.000 1.113 255 I CB 1.595 39.593 38.000 -0.003 0.000 1.289 255 I HN 0.283 nan 8.210 nan 0.000 0.436 256 L N 6.590 127.795 121.223 -0.030 0.000 2.280 256 L HA 0.403 4.743 4.340 0.000 0.000 0.287 256 L C -0.002 176.816 176.870 -0.087 0.000 1.023 256 L CA -0.054 54.752 54.840 -0.056 0.000 0.819 256 L CB 0.976 42.983 42.059 -0.086 0.000 1.212 256 L HN 0.547 nan 8.230 nan 0.000 0.420 257 Q N 2.926 122.690 119.800 -0.061 0.000 2.314 257 Q HA 0.096 4.436 4.340 0.000 0.000 0.258 257 Q C 0.961 176.920 176.000 -0.067 0.000 0.954 257 Q CA -0.203 55.566 55.803 -0.057 0.000 0.890 257 Q CB 1.682 30.402 28.738 -0.030 0.000 1.210 257 Q HN 0.806 nan 8.270 nan 0.000 0.410 258 L N 3.864 125.051 121.223 -0.059 0.000 2.081 258 L HA -0.281 4.059 4.340 0.000 0.000 0.212 258 L C 1.785 178.719 176.870 0.106 0.000 1.080 258 L CA 1.971 56.812 54.840 0.001 0.000 0.754 258 L CB -0.521 41.545 42.059 0.012 0.000 0.893 258 L HN 0.763 nan 8.230 nan 0.000 0.433 259 N N -0.025 118.685 118.700 0.017 0.000 2.137 259 N HA -0.240 4.500 4.740 0.000 0.000 0.190 259 N C 1.740 177.304 175.510 0.089 0.000 1.017 259 N CA 1.660 54.722 53.050 0.019 0.000 0.859 259 N CB -0.035 38.436 38.487 -0.027 0.000 1.002 259 N HN 0.585 nan 8.380 nan 0.000 0.428 260 A N 1.078 123.929 122.820 0.051 0.000 1.898 260 A HA -0.046 4.274 4.320 0.000 0.000 0.216 260 A C 2.405 180.030 177.584 0.068 0.000 1.181 260 A CA 0.830 52.896 52.037 0.047 0.000 0.620 260 A CB -0.586 18.421 19.000 0.013 0.000 0.819 260 A HN 0.329 nan 8.150 nan 0.000 0.442 261 I N -1.703 118.894 120.570 0.045 0.000 2.151 261 I HA -0.294 3.876 4.170 0.000 0.000 0.243 261 I C 2.299 178.446 176.117 0.050 0.000 1.080 261 I CA 1.604 62.919 61.300 0.026 0.000 1.339 261 I CB -0.449 37.494 38.000 -0.095 0.000 1.039 261 I HN 0.306 nan 8.210 nan 0.000 0.409 262 F N 1.080 121.026 119.950 -0.006 0.000 2.102 262 F HA -0.217 4.310 4.527 0.000 0.000 0.298 262 F C 2.365 178.169 175.800 0.006 0.000 1.105 262 F CA 1.814 59.814 58.000 0.001 0.000 1.239 262 F CB -0.819 38.173 39.000 -0.013 0.000 0.991 262 F HN 0.108 nan 8.300 nan 0.000 0.474 263 N N -0.298 118.517 118.700 0.190 0.000 2.166 263 N HA -0.194 4.546 4.740 0.000 0.000 0.186 263 N C 1.812 177.368 175.510 0.077 0.000 1.019 263 N CA 1.255 54.371 53.050 0.110 0.000 0.856 263 N CB -0.201 38.336 38.487 0.083 0.000 0.993 263 N HN 0.297 nan 8.380 nan 0.000 0.426 264 M N 0.004 119.650 119.600 0.077 0.000 2.349 264 M HA -0.026 4.454 4.480 0.000 0.000 0.266 264 M C 1.006 177.335 176.300 0.050 0.000 1.076 264 M CA 0.734 56.079 55.300 0.075 0.000 1.126 264 M CB 0.254 32.914 32.600 0.101 0.000 1.392 264 M HN 0.117 nan 8.290 nan 0.000 0.440 265 L N 0.150 121.385 121.223 0.019 0.000 2.616 265 L HA 0.136 4.476 4.340 0.000 0.000 0.229 265 L C 0.906 177.745 176.870 -0.051 0.000 1.110 265 L CA 0.392 55.212 54.840 -0.033 0.000 0.884 265 L CB -1.420 40.593 42.059 -0.076 0.000 1.115 265 L HN 0.424 nan 8.230 nan 0.000 0.481 266 N N -1.647 117.050 118.700 -0.005 0.000 2.317 266 N HA -0.044 4.696 4.740 0.000 0.000 0.245 266 N C 0.697 176.199 175.510 -0.014 0.000 1.294 266 N CA 0.199 53.253 53.050 0.007 0.000 0.924 266 N CB 0.763 39.282 38.487 0.053 0.000 1.186 266 N HN -0.166 nan 8.380 nan 0.000 0.495 267 T N -0.487 114.062 114.554 -0.007 0.000 2.803 267 T HA -0.180 4.170 4.350 0.000 0.000 0.269 267 T C 1.641 176.330 174.700 -0.017 0.000 1.052 267 T CA 1.117 63.208 62.100 -0.017 0.000 1.136 267 T CB -0.232 68.633 68.868 -0.004 0.000 0.864 267 T HN 0.571 nan 8.240 nan 0.000 0.467 268 K N 1.220 121.618 120.400 -0.004 0.000 2.025 268 K HA -0.065 4.255 4.320 0.000 0.000 0.207 268 K C 1.545 178.137 176.600 -0.013 0.000 1.049 268 K CA 1.577 57.863 56.287 -0.002 0.000 0.933 268 K CB -0.108 32.399 32.500 0.011 0.000 0.714 268 K HN 0.313 nan 8.250 nan 0.000 0.438 269 N N -1.383 117.310 118.700 -0.013 0.000 2.280 269 N HA 0.039 4.779 4.740 0.000 0.000 0.192 269 N C -0.666 174.795 175.510 -0.082 0.000 1.109 269 N CA -0.083 52.954 53.050 -0.022 0.000 0.855 269 N CB 0.865 39.366 38.487 0.022 0.000 0.974 269 N HN 0.057 nan 8.380 nan 0.000 0.482 270 C N 1.113 120.362 119.300 -0.086 0.000 3.392 270 C HA 0.315 4.775 4.460 0.000 0.000 0.217 270 C C -1.796 173.130 174.990 -0.107 0.000 1.222 270 C CA -1.315 57.626 59.018 -0.128 0.000 1.200 270 C CB 0.151 27.809 27.740 -0.136 0.000 1.818 270 C HN 0.209 nan 8.230 nan 0.000 0.586 271 P HA -0.071 nan 4.420 nan 0.000 0.220 271 P C 1.548 178.813 177.300 -0.058 0.000 1.148 271 P CA 1.261 64.325 63.100 -0.060 0.000 0.803 271 P CB 0.220 31.891 31.700 -0.048 0.000 0.782 272 S N -0.471 115.187 115.700 -0.071 0.000 2.442 272 S HA -0.011 4.459 4.470 0.000 0.000 0.236 272 S C 1.596 176.156 174.600 -0.066 0.000 1.007 272 S CA 0.789 58.961 58.200 -0.047 0.000 0.965 272 S CB -0.611 62.580 63.200 -0.015 0.000 0.773 272 S HN 0.191 nan 8.310 nan 0.000 0.504 273 L N 0.741 121.891 121.223 -0.122 0.000 2.667 273 L HA 0.228 4.568 4.340 0.000 0.000 0.232 273 L C 0.722 177.538 176.870 -0.089 0.000 1.138 273 L CA -0.150 54.604 54.840 -0.143 0.000 0.921 273 L CB 0.022 41.927 42.059 -0.257 0.000 1.180 273 L HN 0.089 nan 8.230 nan 0.000 0.487 274 K N 1.531 121.897 120.400 -0.055 0.000 2.511 274 K HA -0.139 4.181 4.320 0.000 0.000 0.280 274 K C -0.093 176.506 176.600 -0.001 0.000 1.008 274 K CA 0.630 56.903 56.287 -0.023 0.000 1.050 274 K CB 0.323 32.816 32.500 -0.012 0.000 0.889 274 K HN 0.139 nan 8.250 nan 0.000 0.484 275 D N 1.665 122.079 120.400 0.024 0.000 3.076 275 D HA -0.163 4.477 4.640 0.000 0.000 0.218 275 D C -1.018 175.323 176.300 0.069 0.000 1.156 275 D CA 1.274 55.323 54.000 0.083 0.000 0.921 275 D CB -0.679 40.175 40.800 0.090 0.000 1.113 275 D HN 0.573 nan 8.370 nan 0.000 0.418 276 K N 0.492 120.858 120.400 -0.057 0.000 2.345 276 K HA 0.412 4.732 4.320 0.000 0.000 0.255 276 K C -2.529 173.871 176.600 -0.333 0.000 0.934 276 K CA -1.724 54.458 56.287 -0.175 0.000 0.801 276 K CB 2.348 34.789 32.500 -0.098 0.000 1.137 276 K HN -0.196 nan 8.250 nan 0.000 0.424 277 P HA -0.036 nan 4.420 nan 0.000 0.262 277 P C -1.232 175.861 177.300 -0.346 0.000 1.182 277 P CA 0.094 62.857 63.100 -0.562 0.000 0.761 277 P CB 0.386 31.711 31.700 -0.626 0.000 0.795 278 K N 2.283 122.499 120.400 -0.307 0.000 2.507 278 K HA 0.389 4.709 4.320 0.000 0.000 0.253 278 K C -0.798 175.588 176.600 -0.356 0.000 0.969 278 K CA -0.803 55.303 56.287 -0.301 0.000 0.908 278 K CB 1.510 33.864 32.500 -0.245 0.000 1.127 278 K HN 0.147 nan 8.250 nan 0.000 0.437 279 V N 5.210 124.807 119.914 -0.529 0.000 2.406 279 V HA 0.349 4.469 4.120 0.000 0.000 0.272 279 V C 0.025 175.914 176.094 -0.341 0.000 1.043 279 V CA -0.610 61.366 62.300 -0.540 0.000 0.915 279 V CB 0.573 31.767 31.823 -1.050 0.000 0.988 279 V HN 0.617 nan 8.190 nan 0.000 0.466 280 I N 6.228 126.689 120.570 -0.182 0.000 2.378 280 I HA 0.509 4.679 4.170 0.000 0.000 0.291 280 I C -0.515 175.630 176.117 0.047 0.000 0.992 280 I CA -0.266 61.005 61.300 -0.050 0.000 1.154 280 I CB 1.693 39.645 38.000 -0.079 0.000 1.315 280 I HN 0.436 nan 8.210 nan 0.000 0.448 281 I N 7.334 127.961 120.570 0.095 0.000 2.436 281 I HA 0.430 4.600 4.170 0.000 0.000 0.289 281 I C -0.695 175.514 176.117 0.153 0.000 1.010 281 I CA -0.220 61.144 61.300 0.106 0.000 1.098 281 I CB 1.771 39.825 38.000 0.091 0.000 1.266 281 I HN 0.381 nan 8.210 nan 0.000 0.434 282 I N 5.737 126.387 120.570 0.134 0.000 2.410 282 I HA 0.298 4.469 4.170 0.000 0.000 0.286 282 I C -0.505 175.663 176.117 0.084 0.000 1.009 282 I CA -0.591 60.792 61.300 0.139 0.000 1.111 282 I CB 1.752 39.820 38.000 0.113 0.000 1.262 282 I HN 0.435 nan 8.210 nan 0.000 0.443 283 Q N 6.374 126.221 119.800 0.079 0.000 2.398 283 Q HA 0.833 5.173 4.340 0.000 0.000 0.251 283 Q C -1.265 174.760 176.000 0.043 0.000 0.999 283 Q CA -0.317 55.514 55.803 0.047 0.000 0.874 283 Q CB 1.348 30.105 28.738 0.031 0.000 1.215 283 Q HN 0.766 nan 8.270 nan 0.000 0.470 284 A N 2.437 125.275 122.820 0.031 0.000 2.597 284 A HA 0.557 4.878 4.320 0.000 0.000 0.292 284 A C -0.813 176.781 177.584 0.018 0.000 1.057 284 A CA -0.783 51.268 52.037 0.024 0.000 0.674 284 A CB 0.480 19.497 19.000 0.029 0.000 1.278 284 A HN 0.729 nan 8.150 nan 0.000 0.416 285 C N 0.095 119.409 119.300 0.024 0.000 2.649 285 C HA 0.508 4.968 4.460 0.000 0.000 0.377 285 C C 1.469 176.457 174.990 -0.002 0.000 1.321 285 C CA -0.119 58.908 59.018 0.014 0.000 2.368 285 C CB 0.006 27.761 27.740 0.024 0.000 2.597 285 C HN 0.834 nan 8.230 nan 0.000 0.678 286 R N 0.630 121.125 120.500 -0.008 0.000 2.642 286 R HA 0.448 4.788 4.340 0.000 0.000 0.435 286 R C 0.296 176.585 176.300 -0.018 0.000 1.046 286 R CA 0.302 56.392 56.100 -0.016 0.000 1.103 286 R CB 0.621 30.913 30.300 -0.013 0.000 1.425 286 R HN 1.056 nan 8.270 nan 0.000 0.586 287 G N 0.073 108.862 108.800 -0.018 0.000 2.369 287 G HA2 -0.118 3.842 3.960 0.000 0.000 0.295 287 G HA3 -0.118 3.842 3.960 0.000 0.000 0.295 287 G C -1.012 173.880 174.900 -0.015 0.000 1.298 287 G CA -0.712 44.378 45.100 -0.017 0.000 0.940 287 G HN 0.073 nan 8.290 nan 0.000 0.536 288 D N -0.096 120.296 120.400 -0.013 0.000 2.360 288 D HA 0.155 4.795 4.640 0.000 0.000 0.210 288 D C 1.013 177.307 176.300 -0.009 0.000 1.047 288 D CA 0.503 54.495 54.000 -0.012 0.000 0.854 288 D CB 0.543 41.336 40.800 -0.012 0.000 0.936 288 D HN 0.248 nan 8.370 nan 0.000 0.514 289 S N 2.106 117.800 115.700 -0.010 0.000 2.584 289 S HA 0.184 4.654 4.470 0.000 0.000 0.273 289 S C -0.946 173.644 174.600 -0.017 0.000 1.311 289 S CA -0.917 57.277 58.200 -0.011 0.000 1.034 289 S CB 1.644 64.837 63.200 -0.012 0.000 0.939 289 S HN 0.135 nan 8.310 nan 0.000 0.513 290 P HA 0.140 nan 4.420 nan 0.000 0.233 290 P C 0.731 178.001 177.300 -0.050 0.000 1.167 290 P CA 0.637 63.716 63.100 -0.035 0.000 0.770 290 P CB -0.246 31.427 31.700 -0.044 0.000 0.837 291 G N 0.124 108.896 108.800 -0.047 0.000 2.160 291 G HA2 -0.112 3.848 3.960 0.000 0.000 0.244 291 G HA3 -0.112 3.848 3.960 0.000 0.000 0.244 291 G C -0.005 174.852 174.900 -0.072 0.000 1.022 291 G CA 0.047 45.118 45.100 -0.049 0.000 0.741 291 G HN 0.627 nan 8.290 nan 0.000 0.508 292 V N -3.595 116.257 119.914 -0.104 0.000 3.007 292 V HA 0.928 5.048 4.120 0.000 0.000 0.311 292 V C -0.134 175.853 176.094 -0.179 0.000 1.120 292 V CA -0.985 61.217 62.300 -0.163 0.000 0.980 292 V CB 2.143 33.805 31.823 -0.267 0.000 1.033 292 V HN 1.059 nan 8.190 nan 0.000 0.429 293 V N 2.506 122.323 119.914 -0.162 0.000 2.876 293 V HA 0.680 4.800 4.120 0.000 0.000 0.312 293 V C -1.424 174.634 176.094 -0.060 0.000 1.085 293 V CA -0.647 61.601 62.300 -0.087 0.000 0.945 293 V CB 2.259 34.096 31.823 0.023 0.000 1.017 293 V HN 0.986 nan 8.190 nan 0.000 0.428 294 W N 5.963 127.320 121.300 0.095 0.000 2.316 294 W HA 0.610 5.270 4.660 -0.000 0.000 0.321 294 W C -0.307 176.313 176.519 0.169 0.000 1.203 294 W CA -0.269 57.124 57.345 0.081 0.000 1.214 294 W CB 1.101 30.567 29.460 0.010 0.000 1.169 294 W HN 0.582 nan 8.180 nan 0.000 0.561 295 F N 0.899 121.008 119.950 0.265 0.000 2.588 295 F HA 0.701 5.228 4.527 -0.000 0.000 0.310 295 F C -0.917 174.970 175.800 0.144 0.000 1.082 295 F CA -2.172 55.922 58.000 0.156 0.000 0.929 295 F CB 1.118 40.172 39.000 0.089 0.000 1.254 295 F HN 0.348 nan 8.300 nan 0.000 0.455 296 K N 0.910 121.362 120.400 0.087 0.000 2.123 296 K HA 0.580 4.900 4.320 0.000 0.000 0.259 296 K C -1.256 175.402 176.600 0.097 0.000 0.960 296 K CA -0.670 55.599 56.287 -0.029 0.000 0.872 296 K CB 1.427 33.930 32.500 0.005 0.000 1.079 296 K HN 0.692 nan 8.250 nan 0.000 0.440 297 D N 0.000 120.413 120.400 0.022 0.000 6.856 297 D HA 0.000 4.640 4.640 0.000 0.000 0.175 297 D CA 0.000 54.068 54.000 0.113 0.000 0.868 297 D CB 0.000 40.843 40.800 0.071 0.000 0.688 297 D HN 0.000 nan 8.370 nan 0.000 0.683