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 3lkj_1_B DATA FIRST_RESID 121 DATA SEQUENCE QIAAHVISEA SXXXTSVLQW AEKGYYTMSN NLVTLENGKQ LTVKRQGLYY DATA SEQUENCE IYAQVTFcSN XXXXXXAPFI ASLCLKSPGR FERILLRAAN THSSAKPcGQ DATA SEQUENCE QSIHLGGVFE LQPGASVFVN VTDPSQVSHG TGFTSFGLLK L 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 121 Q HA 0.000 nan 4.340 nan 0.000 0.214 121 Q C 0.000 176.006 176.000 0.010 0.000 1.003 121 Q CA 0.000 55.801 55.803 -0.003 0.000 1.022 121 Q CB 0.000 28.735 28.738 -0.005 0.000 1.108 122 I N 2.783 123.359 120.570 0.011 0.000 2.354 122 I HA 0.959 5.131 4.170 0.002 0.000 0.292 122 I C -0.250 175.907 176.117 0.066 0.000 0.989 122 I CA -0.611 60.715 61.300 0.043 0.000 1.188 122 I CB 1.551 39.587 38.000 0.060 0.000 1.342 122 I HN 0.730 nan 8.210 nan 0.000 0.457 123 A N 5.082 127.948 122.820 0.077 0.000 2.594 123 A HA 0.916 5.238 4.320 0.002 0.000 0.296 123 A C -1.625 176.005 177.584 0.077 0.000 1.061 123 A CA -0.511 51.583 52.037 0.095 0.000 0.689 123 A CB 1.732 20.789 19.000 0.094 0.000 1.280 123 A HN 0.827 nan 8.150 nan 0.000 0.406 124 A N 0.797 123.656 122.820 0.066 0.000 2.488 124 A HA 0.799 5.120 4.320 0.002 0.000 0.298 124 A C -1.265 176.350 177.584 0.053 0.000 1.044 124 A CA -0.256 51.794 52.037 0.022 0.000 0.693 124 A CB 1.216 20.147 19.000 -0.114 0.000 1.272 124 A HN 1.838 nan 8.150 nan 0.000 0.402 125 H N 0.300 119.387 119.070 0.028 0.000 2.934 125 H HA 0.673 5.230 4.556 0.002 0.000 0.340 125 H C -1.816 173.579 175.328 0.112 0.000 1.008 125 H CA -0.409 55.679 56.048 0.067 0.000 1.317 125 H CB 1.683 31.564 29.762 0.199 0.000 1.670 125 H HN 0.724 nan 8.280 nan 0.000 0.516 126 V N 6.209 125.938 119.914 -0.309 0.000 2.962 126 V HA 0.503 4.624 4.120 0.002 0.000 0.313 126 V C -0.747 175.397 176.094 0.083 0.000 1.099 126 V CA -0.759 61.509 62.300 -0.052 0.000 0.971 126 V CB 1.932 33.684 31.823 -0.118 0.000 1.028 126 V HN 0.763 nan 8.190 nan 0.000 0.430 127 I N 3.281 124.040 120.570 0.315 0.000 2.460 127 I HA 0.388 4.559 4.170 0.002 0.000 0.298 127 I C 0.625 177.065 176.117 0.539 0.000 0.989 127 I CA 0.240 61.789 61.300 0.415 0.000 1.173 127 I CB 1.974 40.148 38.000 0.290 0.000 1.338 127 I HN 0.693 nan 8.210 nan 0.000 0.456 128 S N 3.815 119.810 115.700 0.490 0.000 2.561 128 S HA -0.073 4.398 4.470 0.002 0.000 0.294 128 S C -0.227 174.388 174.600 0.024 0.000 1.294 128 S CA 0.105 58.391 58.200 0.144 0.000 1.055 128 S CB 0.061 63.444 63.200 0.305 0.000 0.819 128 S HN 0.557 nan 8.310 nan 0.000 0.503 129 E N 2.986 123.054 120.200 -0.221 0.000 2.176 129 E HA 0.582 4.933 4.350 0.002 0.000 0.267 129 E C -0.361 175.896 176.600 -0.572 0.000 0.893 129 E CA -0.563 55.675 56.400 -0.270 0.000 0.761 129 E CB 1.375 30.966 29.700 -0.183 0.000 1.133 129 E HN 0.754 nan 8.360 nan 0.000 0.409 130 A N 4.061 126.610 122.820 -0.451 0.000 2.504 130 A HA 0.159 4.480 4.320 0.002 0.000 0.280 130 A C 0.543 177.949 177.584 -0.298 0.000 1.125 130 A CA 0.914 52.704 52.037 -0.411 0.000 0.873 130 A CB -0.996 17.902 19.000 -0.170 0.000 0.997 130 A HN 0.630 nan 8.150 nan 0.000 0.542 136 S N 1.536 117.223 115.700 -0.021 0.000 2.489 136 S HA 0.130 4.602 4.470 0.002 0.000 0.228 136 S C 1.081 175.681 174.600 0.001 0.000 0.995 136 S CA 0.577 58.763 58.200 -0.023 0.000 0.934 136 S CB 0.181 63.363 63.200 -0.030 0.000 0.771 136 S HN 1.009 nan 8.310 nan 0.000 0.522 137 V N 3.121 123.044 119.914 0.015 0.000 2.383 137 V HA 0.432 4.554 4.120 0.002 0.000 0.275 137 V C -0.428 175.667 176.094 0.001 0.000 1.036 137 V CA -0.951 61.388 62.300 0.064 0.000 0.889 137 V CB 0.464 32.336 31.823 0.081 0.000 0.985 137 V HN 0.237 nan 8.190 nan 0.000 0.459 138 L N 6.465 127.680 121.223 -0.013 0.000 2.461 138 L HA 0.358 4.699 4.340 0.002 0.000 0.272 138 L C 0.554 177.190 176.870 -0.391 0.000 1.197 138 L CA 0.192 54.891 54.840 -0.235 0.000 0.836 138 L CB 0.476 42.316 42.059 -0.366 0.000 1.105 138 L HN 0.681 nan 8.230 nan 0.000 0.477 139 Q N 1.401 120.883 119.800 -0.529 0.000 2.215 139 Q HA 0.479 4.820 4.340 0.002 0.000 0.256 139 Q C -1.547 174.026 176.000 -0.711 0.000 0.972 139 Q CA -0.478 55.080 55.803 -0.408 0.000 0.889 139 Q CB 1.903 30.512 28.738 -0.216 0.000 1.281 139 Q HN 0.419 nan 8.270 nan 0.000 0.456 140 W N -0.283 121.043 121.300 0.043 0.000 3.033 140 W HA 0.699 5.361 4.660 0.002 0.000 0.336 140 W C -0.966 175.541 176.519 -0.020 0.000 1.173 140 W CA -0.789 56.584 57.345 0.047 0.000 1.185 140 W CB 1.598 31.127 29.460 0.114 0.000 1.425 140 W HN 0.620 nan 8.180 nan 0.000 0.536 141 A N 0.820 123.759 122.820 0.198 0.000 2.350 141 A HA 0.704 5.025 4.320 0.002 0.000 0.324 141 A C -0.883 176.615 177.584 -0.143 0.000 1.118 141 A CA -0.831 51.213 52.037 0.011 0.000 0.783 141 A CB 1.056 20.051 19.000 -0.007 0.000 1.236 141 A HN 0.686 nan 8.150 nan 0.000 0.457 142 E N 1.596 121.592 120.200 -0.340 0.000 2.026 142 E HA 0.348 4.699 4.350 0.002 0.000 0.253 142 E C -1.010 175.104 176.600 -0.810 0.000 1.056 142 E CA -0.013 55.799 56.400 -0.981 0.000 0.927 142 E CB 0.346 29.479 29.700 -0.945 0.000 1.172 142 E HN 0.462 nan 8.360 nan 0.000 0.445 143 K N 0.605 120.765 120.400 -0.400 0.000 2.562 143 K HA 0.522 4.844 4.320 0.002 0.000 0.267 143 K C -0.007 176.636 176.600 0.072 0.000 0.938 143 K CA -0.479 55.789 56.287 -0.031 0.000 0.840 143 K CB 2.238 34.703 32.500 -0.057 0.000 1.390 143 K HN 0.456 nan 8.250 nan 0.000 0.428 144 G N 0.979 109.759 108.800 -0.033 0.000 2.525 144 G HA2 -0.309 3.652 3.960 0.002 0.000 0.248 144 G HA3 -0.309 3.652 3.960 0.002 0.000 0.248 144 G C -0.812 173.884 174.900 -0.340 0.000 1.238 144 G CA -0.132 44.719 45.100 -0.415 0.000 0.926 144 G HN 0.548 nan 8.290 nan 0.000 0.574 145 Y N 1.494 121.912 120.300 0.197 0.000 2.826 145 Y HA 0.548 5.099 4.550 0.002 0.000 0.371 145 Y C 0.788 176.809 175.900 0.202 0.000 1.252 145 Y CA -0.283 57.891 58.100 0.123 0.000 1.813 145 Y CB -0.763 37.734 38.460 0.062 0.000 1.913 145 Y HN 0.697 nan 8.280 nan 0.000 0.447 146 Y N -0.813 119.585 120.300 0.164 0.000 2.519 146 Y HA 0.826 5.377 4.550 0.002 0.000 0.324 146 Y C -0.040 175.953 175.900 0.156 0.000 1.214 146 Y CA -1.235 56.989 58.100 0.206 0.000 1.260 146 Y CB 1.595 40.135 38.460 0.133 0.000 1.311 146 Y HN 0.124 nan 8.280 nan 0.000 0.505 147 T N 1.897 116.529 114.554 0.129 0.000 2.952 147 T HA 0.540 4.891 4.350 0.002 0.000 0.305 147 T C -1.390 173.380 174.700 0.117 0.000 1.064 147 T CA -0.780 61.280 62.100 -0.067 0.000 1.008 147 T CB 1.296 70.173 68.868 0.014 0.000 1.078 147 T HN 0.849 nan 8.240 nan 0.000 0.459 148 M N 4.806 124.438 119.600 0.054 0.000 1.949 148 M HA 0.346 4.828 4.480 0.002 0.000 0.234 148 M C 1.312 177.646 176.300 0.056 0.000 0.855 148 M CA -0.231 55.142 55.300 0.122 0.000 0.800 148 M CB 0.675 33.415 32.600 0.233 0.000 1.697 148 M HN 0.925 nan 8.290 nan 0.000 0.357 149 S N 2.739 118.464 115.700 0.041 0.000 2.406 149 S HA -0.220 4.252 4.470 0.002 0.000 0.242 149 S C 0.637 175.252 174.600 0.025 0.000 1.079 149 S CA 2.201 60.416 58.200 0.025 0.000 1.133 149 S CB -0.722 62.497 63.200 0.033 0.000 1.005 149 S HN 0.818 nan 8.310 nan 0.000 0.443 150 N N 0.278 119.000 118.700 0.036 0.000 3.277 150 N HA 0.284 5.025 4.740 0.002 0.000 0.278 150 N C -0.453 175.079 175.510 0.038 0.000 1.544 150 N CA -0.293 52.777 53.050 0.033 0.000 0.869 150 N CB -0.148 38.356 38.487 0.027 0.000 1.584 150 N HN 0.175 nan 8.380 nan 0.000 0.564 151 N N -0.300 118.419 118.700 0.032 0.000 2.609 151 N HA -0.026 4.715 4.740 0.002 0.000 0.190 151 N C 0.388 175.915 175.510 0.029 0.000 1.157 151 N CA 0.495 53.563 53.050 0.029 0.000 0.918 151 N CB -0.397 38.105 38.487 0.024 0.000 0.978 151 N HN 0.632 nan 8.380 nan 0.000 0.448 152 L N -0.537 120.707 121.223 0.036 0.000 2.592 152 L HA 0.254 4.596 4.340 0.002 0.000 0.227 152 L C -0.031 176.869 176.870 0.049 0.000 1.127 152 L CA -0.051 54.816 54.840 0.045 0.000 0.884 152 L CB 0.264 42.356 42.059 0.055 0.000 1.065 152 L HN -0.088 nan 8.230 nan 0.000 0.457 153 V N -1.175 118.761 119.914 0.035 0.000 2.841 153 V HA 0.655 4.776 4.120 0.002 0.000 0.310 153 V C -0.233 175.863 176.094 0.003 0.000 1.090 153 V CA -0.499 61.807 62.300 0.010 0.000 0.930 153 V CB 2.191 34.023 31.823 0.014 0.000 1.014 153 V HN 0.238 nan 8.190 nan 0.000 0.425 154 T N 1.162 115.703 114.554 -0.021 0.000 2.853 154 T HA 0.598 4.950 4.350 0.002 0.000 0.311 154 T C -1.415 173.264 174.700 -0.035 0.000 1.307 154 T CA -0.651 61.441 62.100 -0.012 0.000 1.019 154 T CB 1.814 70.682 68.868 -0.000 0.000 1.264 154 T HN 0.585 nan 8.240 nan 0.000 0.497 155 L N 2.354 123.564 121.223 -0.022 0.000 2.255 155 L HA 0.444 4.785 4.340 0.002 0.000 0.289 155 L C -0.264 176.611 176.870 0.008 0.000 1.046 155 L CA -0.521 54.310 54.840 -0.013 0.000 0.816 155 L CB 0.784 42.838 42.059 -0.007 0.000 1.197 155 L HN 0.769 nan 8.230 nan 0.000 0.427 156 E N 4.945 125.154 120.200 0.015 0.000 2.227 156 E HA 0.156 4.508 4.350 0.002 0.000 0.282 156 E C 0.117 176.729 176.600 0.021 0.000 1.015 156 E CA -0.447 55.959 56.400 0.010 0.000 0.823 156 E CB 0.860 30.559 29.700 -0.001 0.000 1.081 156 E HN 0.509 nan 8.360 nan 0.000 0.396 157 N N 1.797 120.501 118.700 0.007 0.000 2.681 157 N HA -0.230 4.511 4.740 0.002 0.000 0.250 157 N C 0.824 176.348 175.510 0.023 0.000 1.133 157 N CA 1.243 54.294 53.050 0.002 0.000 0.732 157 N CB -1.460 37.016 38.487 -0.018 0.000 1.107 157 N HN 0.954 nan 8.380 nan 0.000 0.559 158 G N -0.765 108.065 108.800 0.050 0.000 2.233 158 G HA2 -0.388 3.574 3.960 0.002 0.000 0.270 158 G HA3 -0.388 3.574 3.960 0.002 0.000 0.270 158 G C 0.800 175.817 174.900 0.197 0.000 1.011 158 G CA 1.349 46.507 45.100 0.096 0.000 0.762 158 G HN 0.601 nan 8.290 nan 0.000 0.511 159 K N -1.550 118.977 120.400 0.211 0.000 2.548 159 K HA 0.180 4.501 4.320 0.002 0.000 0.209 159 K C 0.729 177.556 176.600 0.380 0.000 1.420 159 K CA 0.187 56.653 56.287 0.298 0.000 0.985 159 K CB 0.840 33.390 32.500 0.084 0.000 1.249 159 K HN 0.410 nan 8.250 nan 0.000 0.557 160 Q N 1.169 121.108 119.800 0.232 0.000 2.304 160 Q HA 0.414 4.756 4.340 0.002 0.000 0.270 160 Q C -1.381 174.669 176.000 0.084 0.000 1.035 160 Q CA -0.385 55.547 55.803 0.214 0.000 0.781 160 Q CB 2.580 31.381 28.738 0.105 0.000 1.261 160 Q HN 0.030 nan 8.270 nan 0.000 0.444 161 L N 2.412 123.636 121.223 0.002 0.000 2.260 161 L HA 0.417 4.759 4.340 0.002 0.000 0.289 161 L C -0.338 176.457 176.870 -0.126 0.000 1.057 161 L CA -0.093 54.633 54.840 -0.191 0.000 0.811 161 L CB 1.054 42.793 42.059 -0.534 0.000 1.184 161 L HN 0.552 nan 8.230 nan 0.000 0.429 162 T N 3.124 117.620 114.554 -0.097 0.000 2.786 162 T HA 0.413 4.765 4.350 0.002 0.000 0.283 162 T C -0.015 174.629 174.700 -0.094 0.000 0.992 162 T CA -0.514 61.538 62.100 -0.080 0.000 0.954 162 T CB 1.588 70.432 68.868 -0.039 0.000 0.934 162 T HN 0.355 nan 8.240 nan 0.000 0.440 163 V N 2.198 122.031 119.914 -0.135 0.000 2.863 163 V HA 0.599 4.720 4.120 0.002 0.000 0.307 163 V C 0.909 176.981 176.094 -0.037 0.000 1.061 163 V CA -0.536 61.701 62.300 -0.105 0.000 1.024 163 V CB 1.662 33.327 31.823 -0.263 0.000 1.049 163 V HN 0.788 nan 8.190 nan 0.000 0.471 164 K N 0.160 120.573 120.400 0.022 0.000 2.350 164 K HA 0.334 4.656 4.320 0.002 0.000 0.196 164 K C 0.653 177.283 176.600 0.050 0.000 1.084 164 K CA -0.107 56.197 56.287 0.028 0.000 0.967 164 K CB 0.423 32.941 32.500 0.030 0.000 0.950 164 K HN 0.667 nan 8.250 nan 0.000 0.512 165 R N 1.191 121.751 120.500 0.099 0.000 2.668 165 R HA 0.167 4.508 4.340 0.002 0.000 0.279 165 R C -0.537 175.868 176.300 0.176 0.000 0.976 165 R CA -0.589 55.581 56.100 0.116 0.000 0.978 165 R CB 1.416 31.782 30.300 0.111 0.000 1.133 165 R HN 0.135 nan 8.270 nan 0.000 0.484 166 Q N 0.272 120.152 119.800 0.133 0.000 2.352 166 Q HA 0.438 4.779 4.340 0.002 0.000 0.260 166 Q C -0.121 176.000 176.000 0.201 0.000 0.976 166 Q CA 0.479 56.376 55.803 0.156 0.000 0.881 166 Q CB 0.985 29.778 28.738 0.092 0.000 1.235 166 Q HN 0.813 nan 8.270 nan 0.000 0.419 167 G N 1.696 110.668 108.800 0.286 0.000 2.367 167 G HA2 0.228 4.189 3.960 0.002 0.000 0.272 167 G HA3 0.228 4.189 3.960 0.002 0.000 0.272 167 G C -2.193 172.846 174.900 0.232 0.000 1.271 167 G CA -0.837 44.363 45.100 0.166 0.000 0.893 167 G HN 0.592 nan 8.290 nan 0.000 0.485 168 L N 0.587 121.805 121.223 -0.008 0.000 2.305 168 L HA 0.798 5.139 4.340 0.002 0.000 0.284 168 L C -1.455 175.369 176.870 -0.076 0.000 1.013 168 L CA -0.763 54.115 54.840 0.064 0.000 0.819 168 L CB 1.151 43.219 42.059 0.016 0.000 1.227 168 L HN 0.493 nan 8.230 nan 0.000 0.417 169 Y N 3.451 123.817 120.300 0.110 0.000 2.376 169 Y HA 0.320 4.871 4.550 0.002 0.000 0.340 169 Y C -0.718 175.295 175.900 0.188 0.000 0.965 169 Y CA -0.783 57.397 58.100 0.135 0.000 1.078 169 Y CB 1.388 39.908 38.460 0.101 0.000 1.193 169 Y HN 0.436 nan 8.280 nan 0.000 0.452 170 Y N 5.499 125.930 120.300 0.219 0.000 2.436 170 Y HA 0.431 4.982 4.550 0.002 0.000 0.336 170 Y C -0.393 175.692 175.900 0.308 0.000 1.049 170 Y CA -1.042 57.194 58.100 0.226 0.000 1.294 170 Y CB 0.275 38.839 38.460 0.174 0.000 1.179 170 Y HN 0.558 nan 8.280 nan 0.000 0.520 171 I N 7.723 128.141 120.570 -0.253 0.000 2.530 171 I HA 0.605 4.776 4.170 0.002 0.000 0.297 171 I C -1.805 174.143 176.117 -0.281 0.000 1.011 171 I CA -0.780 60.424 61.300 -0.160 0.000 1.107 171 I CB 1.438 39.428 38.000 -0.018 0.000 1.285 171 I HN 0.518 nan 8.210 nan 0.000 0.436 172 Y N 4.298 124.539 120.300 -0.099 0.000 2.581 172 Y HA 0.982 5.533 4.550 0.002 0.000 0.345 172 Y C -1.094 174.912 175.900 0.177 0.000 1.036 172 Y CA -1.129 56.983 58.100 0.019 0.000 1.042 172 Y CB 1.319 39.893 38.460 0.191 0.000 1.289 172 Y HN 0.903 nan 8.280 nan 0.000 0.471 173 A N 2.139 125.165 122.820 0.343 0.000 2.517 173 A HA 0.570 4.892 4.320 0.002 0.000 0.297 173 A C -1.903 175.887 177.584 0.342 0.000 1.050 173 A CA -0.744 51.445 52.037 0.253 0.000 0.694 173 A CB 2.049 21.055 19.000 0.010 0.000 1.277 173 A HN 0.850 nan 8.150 nan 0.000 0.400 174 Q N 1.669 121.690 119.800 0.367 0.000 2.325 174 Q HA 0.639 4.981 4.340 0.002 0.000 0.270 174 Q C -1.804 174.412 176.000 0.359 0.000 1.020 174 Q CA -0.524 55.502 55.803 0.372 0.000 0.785 174 Q CB 1.913 30.877 28.738 0.376 0.000 1.259 174 Q HN 0.601 nan 8.270 nan 0.000 0.452 175 V N 3.446 123.550 119.914 0.317 0.000 2.409 175 V HA 0.432 4.554 4.120 0.002 0.000 0.291 175 V C 0.124 176.397 176.094 0.297 0.000 1.020 175 V CA -0.558 61.917 62.300 0.292 0.000 0.848 175 V CB 1.501 33.486 31.823 0.270 0.000 0.990 175 V HN 0.887 nan 8.190 nan 0.000 0.430 176 T N 3.457 118.143 114.554 0.220 0.000 2.888 176 T HA 0.885 5.236 4.350 0.002 0.000 0.284 176 T C -0.882 173.820 174.700 0.003 0.000 1.017 176 T CA -0.483 61.671 62.100 0.090 0.000 1.022 176 T CB 1.516 70.371 68.868 -0.021 0.000 1.013 176 T HN 0.734 nan 8.240 nan 0.000 0.465 177 F N -0.522 119.214 119.950 -0.357 0.000 2.678 177 F HA 0.640 5.169 4.527 0.002 0.000 0.308 177 F C -0.988 174.607 175.800 -0.341 0.000 1.118 177 F CA -1.964 55.779 58.000 -0.428 0.000 0.959 177 F CB 0.234 38.749 39.000 -0.808 0.000 1.305 177 F HN 0.629 nan 8.300 nan 0.000 0.443 178 c N 2.530 121.002 118.600 -0.212 0.000 2.619 178 c HA 0.327 4.899 4.570 0.002 0.000 0.389 178 c C 1.827 175.872 174.090 -0.077 0.000 1.314 178 c CA 0.314 56.520 56.329 -0.205 0.000 1.678 178 c CB -0.786 41.656 42.510 -0.114 0.000 2.398 178 c HN 0.918 nan 8.230 nan 0.000 0.582 179 S N 3.033 118.606 115.700 -0.211 0.000 2.805 179 S HA -0.078 4.394 4.470 0.002 0.000 0.230 179 S C 0.556 175.170 174.600 0.023 0.000 0.968 179 S CA 0.304 58.556 58.200 0.088 0.000 0.976 179 S CB -0.664 62.527 63.200 -0.014 0.000 0.787 179 S HN 0.811 nan 8.310 nan 0.000 0.533 188 P HA 0.482 nan 4.420 nan 0.000 0.277 188 P C -0.582 176.644 177.300 -0.123 0.000 1.240 188 P CA -0.266 62.728 63.100 -0.177 0.000 0.798 188 P CB 0.516 32.131 31.700 -0.141 0.000 0.979 189 F N 2.974 122.705 119.950 -0.364 0.000 2.467 189 F HA 0.370 4.898 4.527 0.002 0.000 0.362 189 F C -0.233 175.375 175.800 -0.319 0.000 1.090 189 F CA -0.157 57.667 58.000 -0.294 0.000 1.202 189 F CB 0.067 38.803 39.000 -0.440 0.000 1.113 189 F HN 0.113 nan 8.300 nan 0.000 0.541 190 I N 6.078 126.194 120.570 -0.757 0.000 2.466 190 I HA 0.525 4.697 4.170 0.002 0.000 0.289 190 I C -0.680 175.038 176.117 -0.665 0.000 1.026 190 I CA -0.983 60.027 61.300 -0.482 0.000 1.078 190 I CB 1.759 39.580 38.000 -0.298 0.000 1.249 190 I HN 0.736 nan 8.210 nan 0.000 0.429 191 A N 4.426 127.046 122.820 -0.333 0.000 2.330 191 A HA 0.854 5.175 4.320 0.002 0.000 0.327 191 A C -0.563 176.935 177.584 -0.143 0.000 1.155 191 A CA -0.402 51.514 52.037 -0.202 0.000 0.803 191 A CB 1.217 20.234 19.000 0.028 0.000 1.208 191 A HN 0.621 nan 8.150 nan 0.000 0.477 192 S N 0.680 116.286 115.700 -0.158 0.000 2.526 192 S HA 0.603 5.075 4.470 0.002 0.000 0.293 192 S C -0.986 173.482 174.600 -0.220 0.000 1.092 192 S CA -0.467 57.633 58.200 -0.167 0.000 0.980 192 S CB 1.490 64.581 63.200 -0.181 0.000 1.048 192 S HN 0.794 nan 8.310 nan 0.000 0.483 193 L N 2.699 123.785 121.223 -0.229 0.000 2.282 193 L HA 0.680 5.021 4.340 0.002 0.000 0.288 193 L C -1.095 175.523 176.870 -0.420 0.000 1.033 193 L CA -0.004 54.641 54.840 -0.324 0.000 0.807 193 L CB 0.197 42.112 42.059 -0.240 0.000 1.209 193 L HN 0.799 nan 8.230 nan 0.000 0.423 194 C N 4.480 123.395 119.300 -0.641 0.000 2.614 194 C HA 0.743 5.204 4.460 0.002 0.000 0.320 194 C C -0.493 174.163 174.990 -0.557 0.000 1.200 194 C CA -1.026 57.569 59.018 -0.706 0.000 1.700 194 C CB 1.452 28.523 27.740 -1.114 0.000 2.275 194 C HN 0.810 nan 8.230 nan 0.000 0.492 195 L N 1.965 123.016 121.223 -0.287 0.000 2.385 195 L HA 0.568 4.910 4.340 0.002 0.000 0.273 195 L C -0.529 176.370 176.870 0.048 0.000 0.990 195 L CA -0.132 54.642 54.840 -0.111 0.000 0.821 195 L CB 1.017 42.982 42.059 -0.157 0.000 1.279 195 L HN 0.652 nan 8.230 nan 0.000 0.412 196 K N 3.142 123.614 120.400 0.120 0.000 2.419 196 K HA 0.429 4.751 4.320 0.002 0.000 0.244 196 K C -0.596 176.032 176.600 0.046 0.000 1.045 196 K CA -0.171 56.188 56.287 0.120 0.000 1.004 196 K CB 1.003 33.592 32.500 0.147 0.000 1.376 196 K HN 0.651 nan 8.250 nan 0.000 0.460 197 S N 3.291 119.006 115.700 0.025 0.000 2.565 197 S HA 0.280 4.752 4.470 0.002 0.000 0.276 197 S C -2.334 172.262 174.600 -0.007 0.000 1.326 197 S CA -1.230 56.971 58.200 0.002 0.000 1.045 197 S CB 0.603 63.804 63.200 0.002 0.000 0.918 197 S HN 0.359 nan 8.310 nan 0.000 0.505 198 P HA 0.322 nan 4.420 nan 0.000 0.281 198 P C 0.677 177.953 177.300 -0.040 0.000 1.252 198 P CA 0.161 63.244 63.100 -0.029 0.000 0.778 198 P CB 0.568 32.254 31.700 -0.024 0.000 0.895 199 G N 2.296 111.055 108.800 -0.068 0.000 2.175 199 G HA2 -0.212 3.750 3.960 0.002 0.000 0.244 199 G HA3 -0.212 3.750 3.960 0.002 0.000 0.244 199 G C 0.094 174.930 174.900 -0.106 0.000 0.982 199 G CA -0.389 44.660 45.100 -0.084 0.000 0.641 199 G HN 0.625 nan 8.290 nan 0.000 0.527 200 R N -0.825 119.620 120.500 -0.093 0.000 2.673 200 R HA 0.561 4.902 4.340 0.002 0.000 0.281 200 R C -0.666 175.615 176.300 -0.032 0.000 0.991 200 R CA -0.959 55.103 56.100 -0.064 0.000 0.896 200 R CB 1.173 31.474 30.300 0.001 0.000 1.201 200 R HN 0.006 nan 8.270 nan 0.000 0.457 201 F N 2.545 122.500 119.950 0.008 0.000 2.553 201 F HA -0.042 4.486 4.527 0.002 0.000 0.356 201 F C 1.500 177.310 175.800 0.018 0.000 1.142 201 F CA -0.082 57.925 58.000 0.012 0.000 1.322 201 F CB 0.465 39.470 39.000 0.008 0.000 1.126 201 F HN 0.445 nan 8.300 nan 0.000 0.599 202 E N 3.449 123.832 120.200 0.305 0.000 2.437 202 E HA 0.205 4.556 4.350 0.002 0.000 0.263 202 E C -0.716 175.940 176.600 0.094 0.000 1.030 202 E CA -0.556 55.950 56.400 0.177 0.000 0.934 202 E CB 0.574 30.407 29.700 0.221 0.000 0.943 202 E HN 0.694 nan 8.360 nan 0.000 0.444 203 R N 1.893 122.409 120.500 0.027 0.000 2.795 203 R HA 0.552 4.894 4.340 0.002 0.000 0.275 203 R C -0.562 175.681 176.300 -0.096 0.000 0.981 203 R CA -0.915 55.171 56.100 -0.023 0.000 0.917 203 R CB 0.924 31.216 30.300 -0.013 0.000 1.202 203 R HN 0.479 nan 8.270 nan 0.000 0.469 204 I N 2.974 123.485 120.570 -0.098 0.000 2.529 204 I HA 0.019 4.190 4.170 0.002 0.000 0.284 204 I C 0.907 176.932 176.117 -0.154 0.000 1.082 204 I CA -0.240 60.973 61.300 -0.145 0.000 1.406 204 I CB 0.950 38.883 38.000 -0.112 0.000 1.405 204 I HN 0.606 nan 8.210 nan 0.000 0.548 205 L N 5.678 126.761 121.223 -0.234 0.000 2.349 205 L HA 0.256 4.597 4.340 0.002 0.000 0.200 205 L C -0.311 176.494 176.870 -0.108 0.000 1.064 205 L CA 0.599 55.267 54.840 -0.286 0.000 0.821 205 L CB 0.273 41.925 42.059 -0.678 0.000 1.027 205 L HN 0.387 nan 8.230 nan 0.000 0.476 206 L N -0.670 120.486 121.223 -0.112 0.000 2.466 206 L HA 0.497 4.839 4.340 0.002 0.000 0.258 206 L C -0.946 175.892 176.870 -0.052 0.000 0.973 206 L CA -0.322 54.510 54.840 -0.014 0.000 0.826 206 L CB 2.233 44.315 42.059 0.038 0.000 1.372 206 L HN 0.021 nan 8.230 nan 0.000 0.409 207 R N 1.208 121.693 120.500 -0.025 0.000 2.698 207 R HA 0.956 5.298 4.340 0.002 0.000 0.275 207 R C -1.424 174.862 176.300 -0.023 0.000 1.001 207 R CA -1.028 55.042 56.100 -0.049 0.000 0.896 207 R CB 2.407 32.667 30.300 -0.067 0.000 1.218 207 R HN 0.690 nan 8.270 nan 0.000 0.462 208 A N 1.095 123.896 122.820 -0.032 0.000 2.422 208 A HA 0.847 5.168 4.320 0.002 0.000 0.302 208 A C -1.337 176.230 177.584 -0.028 0.000 1.041 208 A CA -0.617 51.414 52.037 -0.010 0.000 0.708 208 A CB 1.915 20.926 19.000 0.018 0.000 1.257 208 A HN 0.737 nan 8.150 nan 0.000 0.414 209 A N 1.682 124.490 122.820 -0.020 0.000 2.350 209 A HA 0.782 5.104 4.320 0.002 0.000 0.324 209 A C -0.567 177.015 177.584 -0.003 0.000 1.118 209 A CA -0.648 51.368 52.037 -0.036 0.000 0.783 209 A CB 0.961 19.932 19.000 -0.049 0.000 1.236 209 A HN 0.876 nan 8.150 nan 0.000 0.457 210 N N 0.290 118.984 118.700 -0.011 0.000 2.399 210 N HA 0.500 5.241 4.740 0.002 0.000 0.284 210 N C -1.217 174.187 175.510 -0.177 0.000 1.025 210 N CA -0.112 52.944 53.050 0.010 0.000 0.885 210 N CB 1.625 40.250 38.487 0.231 0.000 1.339 210 N HN 0.459 nan 8.380 nan 0.000 0.487 211 T N 3.093 117.580 114.554 -0.113 0.000 2.733 211 T HA 0.215 4.567 4.350 0.002 0.000 0.294 211 T C -0.691 174.029 174.700 0.032 0.000 0.956 211 T CA -0.384 61.639 62.100 -0.128 0.000 0.987 211 T CB -0.124 68.728 68.868 -0.027 0.000 0.920 211 T HN 0.506 nan 8.240 nan 0.000 0.470 212 H N 0.382 119.506 119.070 0.090 0.000 2.539 212 H HA 0.522 5.080 4.556 0.003 0.000 0.247 212 H C -0.741 174.612 175.328 0.042 0.000 1.363 212 H CA -0.990 55.104 56.048 0.076 0.000 1.371 212 H CB 0.136 29.975 29.762 0.128 0.000 1.438 212 H HN 0.303 nan 8.280 nan 0.000 0.523 213 S N 2.280 118.074 115.700 0.156 0.000 2.695 213 S HA 0.096 4.567 4.470 0.002 0.000 0.275 213 S C 0.672 175.293 174.600 0.034 0.000 1.203 213 S CA -0.540 57.708 58.200 0.081 0.000 1.061 213 S CB 0.950 64.191 63.200 0.069 0.000 1.152 213 S HN 0.713 nan 8.310 nan 0.000 0.495 214 S N 1.309 117.014 115.700 0.009 0.000 3.031 214 S HA 0.480 4.951 4.470 0.002 0.000 0.253 214 S C 0.782 175.353 174.600 -0.048 0.000 0.996 214 S CA 0.133 58.322 58.200 -0.018 0.000 1.098 214 S CB 0.071 63.245 63.200 -0.043 0.000 1.042 214 S HN 0.676 nan 8.310 nan 0.000 0.593 215 A N 0.064 122.863 122.820 -0.035 0.000 2.551 215 A HA 0.762 5.084 4.320 0.002 0.000 0.252 215 A C 0.808 178.373 177.584 -0.030 0.000 1.199 215 A CA 0.817 52.844 52.037 -0.017 0.000 0.972 215 A CB 0.169 19.165 19.000 -0.007 0.000 1.153 215 A HN 0.589 nan 8.150 nan 0.000 0.559 216 K N -0.660 119.715 120.400 -0.042 0.000 1.744 216 K HA 0.522 4.843 4.320 0.002 0.000 0.258 216 K C -2.160 174.414 176.600 -0.042 0.000 0.628 216 K CA 0.487 56.751 56.287 -0.039 0.000 0.410 216 K CB -1.165 31.310 32.500 -0.041 0.000 1.986 216 K HN -0.054 nan 8.250 nan 0.000 0.657 217 P HA 0.052 nan 4.420 nan 0.000 0.213 217 P C 1.698 178.965 177.300 -0.054 0.000 1.170 217 P CA 2.028 65.103 63.100 -0.042 0.000 0.889 217 P CB -0.057 31.621 31.700 -0.036 0.000 0.782 218 c N -2.058 116.500 118.600 -0.070 0.000 2.378 218 c HA 0.622 5.194 4.570 0.002 0.000 0.389 218 c C 1.362 175.380 174.090 -0.120 0.000 1.394 218 c CA 0.891 57.165 56.329 -0.093 0.000 2.275 218 c CB -0.603 41.844 42.510 -0.105 0.000 2.567 218 c HN 0.499 nan 8.230 nan 0.000 0.556 219 G N 2.720 111.443 108.800 -0.128 0.000 2.531 219 G HA2 -0.164 3.798 3.960 0.002 0.000 0.283 219 G HA3 -0.164 3.798 3.960 0.002 0.000 0.283 219 G C -0.394 174.355 174.900 -0.252 0.000 1.068 219 G CA 0.498 45.508 45.100 -0.149 0.000 1.273 219 G HN 0.963 nan 8.290 nan 0.000 0.532 220 Q N -0.136 119.498 119.800 -0.277 0.000 2.330 220 Q HA 0.334 4.675 4.340 0.002 0.000 0.279 220 Q C 0.242 175.968 176.000 -0.458 0.000 1.024 220 Q CA 0.480 56.038 55.803 -0.409 0.000 0.900 220 Q CB 0.432 28.930 28.738 -0.401 0.000 1.221 220 Q HN 0.490 nan 8.270 nan 0.000 0.396 221 Q N 1.021 120.380 119.800 -0.734 0.000 2.345 221 Q HA 0.400 4.741 4.340 0.002 0.000 0.275 221 Q C -1.509 174.168 176.000 -0.538 0.000 1.063 221 Q CA -0.383 55.010 55.803 -0.684 0.000 0.819 221 Q CB 2.645 30.836 28.738 -0.913 0.000 1.356 221 Q HN 0.575 nan 8.270 nan 0.000 0.418 222 S N 2.299 117.912 115.700 -0.146 0.000 2.451 222 S HA 0.647 5.118 4.470 0.002 0.000 0.301 222 S C -0.217 174.467 174.600 0.140 0.000 1.116 222 S CA -0.516 57.729 58.200 0.075 0.000 1.093 222 S CB 0.848 64.147 63.200 0.165 0.000 1.017 222 S HN 0.427 nan 8.310 nan 0.000 0.482 223 I N 3.661 124.373 120.570 0.237 0.000 2.466 223 I HA 0.392 4.564 4.170 0.002 0.000 0.289 223 I C -1.063 175.161 176.117 0.179 0.000 1.026 223 I CA -0.719 60.677 61.300 0.160 0.000 1.078 223 I CB 1.654 39.813 38.000 0.265 0.000 1.249 223 I HN 0.808 nan 8.210 nan 0.000 0.429 224 H N 5.878 125.057 119.070 0.181 0.000 2.572 224 H HA 0.760 5.317 4.556 0.002 0.000 0.359 224 H C -1.652 173.774 175.328 0.163 0.000 1.134 224 H CA -1.007 55.152 56.048 0.185 0.000 1.187 224 H CB 1.325 31.200 29.762 0.189 0.000 1.597 224 H HN 0.328 nan 8.280 nan 0.000 0.524 225 L N 2.482 123.895 121.223 0.318 0.000 2.385 225 L HA 0.807 5.148 4.340 0.002 0.000 0.273 225 L C 0.078 177.090 176.870 0.236 0.000 0.990 225 L CA -0.678 54.299 54.840 0.229 0.000 0.821 225 L CB 2.255 44.386 42.059 0.120 0.000 1.279 225 L HN 1.053 nan 8.230 nan 0.000 0.412 226 G N 0.874 109.806 108.800 0.220 0.000 2.759 226 G HA2 0.742 4.703 3.960 0.002 0.000 0.297 226 G HA3 0.742 4.703 3.960 0.002 0.000 0.297 226 G C -1.268 173.693 174.900 0.101 0.000 1.434 226 G CA -0.313 44.855 45.100 0.113 0.000 0.980 226 G HN 0.845 nan 8.290 nan 0.000 0.531 227 G N -1.162 107.581 108.800 -0.095 0.000 2.576 227 G HA2 0.596 4.558 3.960 0.002 0.000 0.290 227 G HA3 0.596 4.558 3.960 0.002 0.000 0.290 227 G C -1.613 173.149 174.900 -0.230 0.000 1.442 227 G CA -0.486 44.565 45.100 -0.082 0.000 0.792 227 G HN 1.080 nan 8.290 nan 0.000 0.491 228 V N 0.865 120.563 119.914 -0.361 0.000 2.364 228 V HA 0.628 4.750 4.120 0.002 0.000 0.272 228 V C -0.865 174.916 176.094 -0.523 0.000 1.036 228 V CA -0.171 62.010 62.300 -0.198 0.000 0.880 228 V CB 0.038 31.831 31.823 -0.049 0.000 0.991 228 V HN 0.470 nan 8.190 nan 0.000 0.460 229 F N 1.853 121.865 119.950 0.104 0.000 2.576 229 F HA 0.467 4.995 4.527 0.002 0.000 0.313 229 F C 0.268 176.147 175.800 0.130 0.000 1.078 229 F CA -0.789 57.259 58.000 0.081 0.000 0.921 229 F CB 1.858 40.878 39.000 0.033 0.000 1.232 229 F HN 0.354 nan 8.300 nan 0.000 0.459 230 E N 3.637 124.009 120.200 0.287 0.000 2.200 230 E HA 0.519 4.870 4.350 0.002 0.000 0.283 230 E C -1.412 175.306 176.600 0.197 0.000 1.015 230 E CA -0.271 56.265 56.400 0.227 0.000 0.819 230 E CB 0.965 30.754 29.700 0.148 0.000 1.081 230 E HN 0.563 nan 8.360 nan 0.000 0.397 231 L N 3.073 124.418 121.223 0.203 0.000 2.354 231 L HA 0.373 4.714 4.340 0.002 0.000 0.269 231 L C 0.029 176.938 176.870 0.065 0.000 1.005 231 L CA -1.111 53.761 54.840 0.053 0.000 0.819 231 L CB 1.940 43.880 42.059 -0.198 0.000 1.311 231 L HN 0.359 nan 8.230 nan 0.000 0.423 232 Q N 1.496 121.306 119.800 0.016 0.000 2.227 232 Q HA 0.385 4.727 4.340 0.002 0.000 0.245 232 Q C -2.343 173.659 176.000 0.002 0.000 0.926 232 Q CA -1.967 53.849 55.803 0.021 0.000 0.895 232 Q CB 1.278 30.022 28.738 0.011 0.000 1.230 232 Q HN 0.231 nan 8.270 nan 0.000 0.450 233 P HA -0.063 nan 4.420 nan 0.000 0.261 233 P C 0.589 177.884 177.300 -0.009 0.000 1.173 233 P CA 1.378 64.483 63.100 0.009 0.000 0.760 233 P CB 0.248 31.958 31.700 0.017 0.000 0.783 234 G N 2.074 110.863 108.800 -0.019 0.000 2.205 234 G HA2 -0.240 3.721 3.960 0.002 0.000 0.261 234 G HA3 -0.240 3.721 3.960 0.002 0.000 0.261 234 G C 0.484 175.362 174.900 -0.035 0.000 0.980 234 G CA 0.017 45.102 45.100 -0.024 0.000 0.632 234 G HN 0.860 nan 8.290 nan 0.000 0.533 235 A N 0.236 123.024 122.820 -0.053 0.000 2.540 235 A HA 0.611 4.932 4.320 0.002 0.000 0.239 235 A C 0.844 178.383 177.584 -0.076 0.000 1.061 235 A CA 1.364 53.362 52.037 -0.065 0.000 0.758 235 A CB 0.275 19.216 19.000 -0.097 0.000 0.991 235 A HN 2.087 nan 8.150 nan 0.000 0.502 236 S N 1.393 117.077 115.700 -0.026 0.000 2.538 236 S HA 0.704 5.175 4.470 0.002 0.000 0.288 236 S C -0.482 174.164 174.600 0.077 0.000 1.108 236 S CA -0.093 58.111 58.200 0.008 0.000 0.971 236 S CB 1.246 64.471 63.200 0.041 0.000 1.041 236 S HN 1.782 nan 8.310 nan 0.000 0.483 237 V N 0.956 120.919 119.914 0.081 0.000 2.881 237 V HA 1.008 5.129 4.120 0.002 0.000 0.316 237 V C -0.500 175.848 176.094 0.424 0.000 1.070 237 V CA -0.984 61.401 62.300 0.141 0.000 0.976 237 V CB 0.593 32.444 31.823 0.047 0.000 1.038 237 V HN 1.184 nan 8.190 nan 0.000 0.446 238 F N 0.358 120.392 119.950 0.140 0.000 2.789 238 F HA 0.931 5.459 4.527 0.003 0.000 0.319 238 F C -1.323 174.394 175.800 -0.138 0.000 1.168 238 F CA -1.437 56.624 58.000 0.101 0.000 0.934 238 F CB 1.488 40.561 39.000 0.122 0.000 1.375 238 F HN 0.386 nan 8.300 nan 0.000 0.480 239 V N 2.086 121.983 119.914 -0.029 0.000 2.531 239 V HA 0.456 4.578 4.120 0.002 0.000 0.301 239 V C -1.036 175.083 176.094 0.042 0.000 1.034 239 V CA -0.557 61.646 62.300 -0.160 0.000 0.865 239 V CB 1.434 33.129 31.823 -0.213 0.000 0.995 239 V HN 0.760 nan 8.190 nan 0.000 0.424 240 N N 2.283 120.945 118.700 -0.063 0.000 2.466 240 N HA 0.826 5.567 4.740 0.002 0.000 0.294 240 N C -1.089 174.353 175.510 -0.113 0.000 1.129 240 N CA -0.275 52.758 53.050 -0.028 0.000 0.931 240 N CB 2.116 40.571 38.487 -0.054 0.000 1.193 240 N HN 0.428 nan 8.380 nan 0.000 0.500 241 V N -0.021 119.804 119.914 -0.149 0.000 3.012 241 V HA 0.251 4.372 4.120 0.002 0.000 0.307 241 V C 1.055 176.934 176.094 -0.359 0.000 1.166 241 V CA -0.607 61.501 62.300 -0.320 0.000 0.974 241 V CB 1.989 33.717 31.823 -0.159 0.000 1.040 241 V HN 0.953 nan 8.190 nan 0.000 0.428 242 T N -1.583 112.608 114.554 -0.604 0.000 2.985 242 T HA 0.068 4.420 4.350 0.002 0.000 0.266 242 T C 0.180 174.746 174.700 -0.223 0.000 1.076 242 T CA 0.856 62.727 62.100 -0.382 0.000 1.135 242 T CB -0.003 68.629 68.868 -0.392 0.000 0.890 242 T HN 0.623 nan 8.240 nan 0.000 0.480 243 D N 1.878 122.164 120.400 -0.189 0.000 2.363 243 D HA 0.279 4.921 4.640 0.002 0.000 0.258 243 D C -2.389 173.988 176.300 0.128 0.000 1.259 243 D CA -1.794 52.229 54.000 0.038 0.000 0.921 243 D CB 1.640 42.535 40.800 0.157 0.000 1.201 243 D HN 0.118 nan 8.370 nan 0.000 0.524 244 P HA -0.166 nan 4.420 nan 0.000 0.223 244 P C 1.506 178.858 177.300 0.087 0.000 1.144 244 P CA 1.021 64.163 63.100 0.071 0.000 0.783 244 P CB 0.276 31.994 31.700 0.030 0.000 0.771 245 S N -1.220 114.528 115.700 0.080 0.000 2.461 245 S HA -0.083 4.388 4.470 0.002 0.000 0.228 245 S C 1.795 176.431 174.600 0.060 0.000 1.005 245 S CA 0.450 58.689 58.200 0.064 0.000 0.942 245 S CB -0.888 62.340 63.200 0.046 0.000 0.776 245 S HN 0.210 nan 8.310 nan 0.000 0.514 246 Q N 1.145 121.005 119.800 0.100 0.000 2.451 246 Q HA 0.247 4.588 4.340 0.002 0.000 0.206 246 Q C 0.686 176.700 176.000 0.024 0.000 0.947 246 Q CA 0.234 56.087 55.803 0.083 0.000 0.937 246 Q CB 0.276 29.114 28.738 0.167 0.000 1.025 246 Q HN 0.624 nan 8.270 nan 0.000 0.511 247 V N -0.120 119.792 119.914 -0.003 0.000 2.649 247 V HA 0.238 4.360 4.120 0.002 0.000 0.292 247 V C -0.199 175.692 176.094 -0.338 0.000 1.055 247 V CA -0.472 61.749 62.300 -0.132 0.000 1.023 247 V CB 1.715 33.477 31.823 -0.102 0.000 0.992 247 V HN -0.012 nan 8.190 nan 0.000 0.480 248 S N 5.425 120.939 115.700 -0.310 0.000 2.513 248 S HA 0.462 4.934 4.470 0.002 0.000 0.276 248 S C 0.312 174.746 174.600 -0.277 0.000 1.254 248 S CA -0.446 57.585 58.200 -0.283 0.000 1.053 248 S CB 0.523 63.519 63.200 -0.340 0.000 0.958 248 S HN 0.934 nan 8.310 nan 0.000 0.491 249 H N 1.324 120.432 119.070 0.064 0.000 2.652 249 H HA 0.216 4.773 4.556 0.002 0.000 0.274 249 H C 1.489 176.915 175.328 0.165 0.000 1.021 249 H CA -0.033 56.072 56.048 0.096 0.000 1.187 249 H CB -0.041 29.743 29.762 0.035 0.000 1.505 249 H HN 0.743 nan 8.280 nan 0.000 0.530 250 G N 1.325 110.305 108.800 0.299 0.000 2.464 250 G HA2 -0.073 3.889 3.960 0.002 0.000 0.231 250 G HA3 -0.073 3.889 3.960 0.002 0.000 0.231 250 G C 0.385 175.480 174.900 0.325 0.000 1.267 250 G CA 0.185 45.487 45.100 0.337 0.000 0.863 250 G HN 0.229 nan 8.290 nan 0.000 0.559 251 T N 0.293 114.969 114.554 0.203 0.000 2.905 251 T HA 0.369 4.720 4.350 0.002 0.000 0.299 251 T C 1.796 176.525 174.700 0.047 0.000 1.024 251 T CA 1.652 63.842 62.100 0.150 0.000 1.151 251 T CB -0.142 68.809 68.868 0.137 0.000 0.987 251 T HN 2.193 nan 8.240 nan 0.000 0.535 252 G N 4.076 112.942 108.800 0.109 0.000 2.284 252 G HA2 -0.291 3.671 3.960 0.002 0.000 0.247 252 G HA3 -0.291 3.671 3.960 0.002 0.000 0.247 252 G C 0.750 175.686 174.900 0.060 0.000 1.012 252 G CA 0.512 45.641 45.100 0.048 0.000 0.618 252 G HN 0.681 nan 8.290 nan 0.000 0.521 253 F N 1.796 121.848 119.950 0.169 0.000 2.206 253 F HA 0.243 4.772 4.527 0.002 0.000 0.298 253 F C 1.708 177.619 175.800 0.186 0.000 1.090 253 F CA 1.985 60.070 58.000 0.141 0.000 1.323 253 F CB 0.132 39.180 39.000 0.080 0.000 1.028 253 F HN 0.110 nan 8.300 nan 0.000 0.492 254 T N 0.242 115.040 114.554 0.406 0.000 2.879 254 T HA 0.572 4.923 4.350 0.002 0.000 0.290 254 T C -0.711 174.323 174.700 0.557 0.000 0.993 254 T CA -0.678 61.668 62.100 0.409 0.000 0.975 254 T CB 1.645 70.674 68.868 0.269 0.000 0.981 254 T HN 0.075 nan 8.240 nan 0.000 0.439 255 S N 2.324 118.391 115.700 0.612 0.000 2.588 255 S HA 0.864 5.335 4.470 0.002 0.000 0.269 255 S C -1.906 172.727 174.600 0.054 0.000 1.157 255 S CA -0.923 57.532 58.200 0.425 0.000 0.824 255 S CB 2.090 65.442 63.200 0.253 0.000 1.126 255 S HN 0.488 nan 8.310 nan 0.000 0.464 256 F N 0.444 119.958 119.950 -0.726 0.000 2.588 256 F HA 0.840 5.368 4.527 0.002 0.000 0.314 256 F C -0.071 175.175 175.800 -0.924 0.000 1.134 256 F CA 0.145 57.543 58.000 -1.004 0.000 0.961 256 F CB 1.537 39.352 39.000 -1.975 0.000 1.239 256 F HN 1.256 nan 8.300 nan 0.000 0.448 257 G N 3.817 111.964 108.800 -1.088 0.000 2.619 257 G HA2 0.690 4.651 3.960 0.002 0.000 0.305 257 G HA3 0.690 4.651 3.960 0.002 0.000 0.305 257 G C -2.381 171.928 174.900 -0.985 0.000 1.330 257 G CA -0.474 43.972 45.100 -1.089 0.000 0.789 257 G HN 0.952 nan 8.290 nan 0.000 0.487 258 L N -1.836 119.133 121.223 -0.424 0.000 2.568 258 L HA 0.961 5.303 4.340 0.002 0.000 0.257 258 L C -0.945 176.043 176.870 0.197 0.000 1.024 258 L CA -1.180 53.633 54.840 -0.045 0.000 0.854 258 L CB 1.896 43.924 42.059 -0.051 0.000 1.460 258 L HN 1.030 nan 8.230 nan 0.000 0.409 259 L N -1.448 119.962 121.223 0.312 0.000 2.445 259 L HA 0.730 5.071 4.340 0.002 0.000 0.262 259 L C -0.715 176.212 176.870 0.095 0.000 0.974 259 L CA -0.832 54.138 54.840 0.217 0.000 0.822 259 L CB 2.026 44.206 42.059 0.201 0.000 1.339 259 L HN 0.760 nan 8.230 nan 0.000 0.409 260 K N 2.404 122.738 120.400 -0.110 0.000 2.298 260 K HA 0.555 4.876 4.320 0.002 0.000 0.280 260 K C -0.826 175.641 176.600 -0.222 0.000 1.032 260 K CA -0.410 55.599 56.287 -0.463 0.000 0.958 260 K CB 0.818 33.016 32.500 -0.503 0.000 0.978 260 K HN 0.706 nan 8.250 nan 0.000 0.472 261 L N 0.000 121.088 121.223 -0.226 0.000 2.949 261 L HA 0.000 4.341 4.340 0.002 0.000 0.249 261 L CA 0.000 54.781 54.840 -0.098 0.000 0.813 261 L CB 0.000 42.033 42.059 -0.043 0.000 0.961 261 L HN 0.000 nan 8.230 nan 0.000 0.502