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 3o8e_1_A DATA FIRST_RESID 129 DATA SEQUENCE DNINTLWTGV NPTEANCQIM NSSESNDCKL ILTLVKTGAL VTAFVYVIGV DATA SEQUENCE SNNFNMLTTH RNINFTAELF FDSTGNLLTR LSSLKTPLNH KSGQNMATGA DATA SEQUENCE ITNAKGFMPS TTAYPFNDNS REKENYIYGT CYYTASDRTA FPIDISVMLN DATA SEQUENCE RRAINDETSY CIRITWSWNT GDAPEVQTSA TTLVTSPFTF YYIREDD 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 129 D HA 0.000 nan 4.640 nan 0.000 0.175 129 D C 0.000 176.231 176.300 -0.114 0.000 2.045 129 D CA 0.000 53.947 54.000 -0.089 0.000 0.868 129 D CB 0.000 40.746 40.800 -0.090 0.000 0.688 130 N N 0.713 119.336 118.700 -0.128 0.000 2.396 130 N HA -0.053 4.685 4.740 -0.002 0.000 0.180 130 N C 1.894 177.279 175.510 -0.210 0.000 1.028 130 N CA 0.809 53.768 53.050 -0.151 0.000 0.893 130 N CB 0.209 38.633 38.487 -0.105 0.000 0.967 130 N HN 0.544 nan 8.380 nan 0.000 0.440 131 I N -1.384 118.997 120.570 -0.314 0.000 2.756 131 I HA -0.040 4.129 4.170 -0.002 0.000 0.262 131 I C 1.200 177.281 176.117 -0.059 0.000 1.225 131 I CA 1.147 62.117 61.300 -0.551 0.000 1.472 131 I CB -0.245 37.470 38.000 -0.474 0.000 1.094 131 I HN -0.158 nan 8.210 nan 0.000 0.454 132 N N 0.921 119.618 118.700 -0.006 0.000 2.515 132 N HA 0.030 4.769 4.740 -0.002 0.000 0.185 132 N C 0.034 175.695 175.510 0.253 0.000 1.109 132 N CA 0.628 53.727 53.050 0.081 0.000 0.903 132 N CB 0.046 38.514 38.487 -0.032 0.000 0.969 132 N HN 0.442 nan 8.380 nan 0.000 0.450 133 T N 0.846 115.496 114.554 0.160 0.000 2.829 133 T HA 0.477 4.826 4.350 -0.002 0.000 0.280 133 T C -0.598 174.030 174.700 -0.120 0.000 0.999 133 T CA -0.512 61.577 62.100 -0.019 0.000 0.983 133 T CB 2.316 70.978 68.868 -0.344 0.000 0.968 133 T HN -0.124 nan 8.240 nan 0.000 0.446 134 L N 5.399 126.384 121.223 -0.397 0.000 2.442 134 L HA 0.674 5.013 4.340 -0.002 0.000 0.261 134 L C -1.499 175.313 176.870 -0.097 0.000 1.000 134 L CA -0.332 54.183 54.840 -0.540 0.000 0.882 134 L CB 0.469 41.724 42.059 -1.339 0.000 1.207 134 L HN 0.763 nan 8.230 nan 0.000 0.443 135 W N 2.527 123.731 121.300 -0.161 0.000 3.017 135 W HA 0.652 5.311 4.660 -0.002 0.000 0.341 135 W C 0.451 176.941 176.519 -0.048 0.000 1.180 135 W CA -0.698 56.606 57.345 -0.069 0.000 1.097 135 W CB 0.249 29.692 29.460 -0.028 0.000 1.468 135 W HN 0.451 nan 8.180 nan 0.000 0.584 136 T N -1.202 113.346 114.554 -0.011 0.000 3.067 136 T HA 0.445 4.794 4.350 -0.002 0.000 0.257 136 T C 0.964 175.395 174.700 -0.449 0.000 1.105 136 T CA 1.046 63.043 62.100 -0.172 0.000 1.104 136 T CB -0.471 68.327 68.868 -0.115 0.000 0.925 136 T HN 1.839 nan 8.240 nan 0.000 0.498 137 G N 0.353 108.538 108.800 -1.024 0.000 2.466 137 G HA2 0.068 4.027 3.960 -0.002 0.000 0.316 137 G HA3 0.068 4.027 3.960 -0.002 0.000 0.316 137 G C -1.152 173.148 174.900 -1.000 0.000 1.270 137 G CA -0.566 43.714 45.100 -1.367 0.000 0.982 137 G HN 0.671 nan 8.290 nan 0.000 0.506 138 V N 1.159 120.677 119.914 -0.660 0.000 2.378 138 V HA 0.589 4.708 4.120 -0.002 0.000 0.288 138 V C 0.605 176.597 176.094 -0.170 0.000 1.016 138 V CA 0.398 62.508 62.300 -0.316 0.000 0.840 138 V CB 1.120 32.835 31.823 -0.179 0.000 0.994 138 V HN 1.707 nan 8.190 nan 0.000 0.431 139 N N 4.665 123.302 118.700 -0.104 0.000 2.637 139 N HA -0.134 4.605 4.740 -0.002 0.000 0.287 139 N C -2.516 172.947 175.510 -0.078 0.000 1.130 139 N CA 0.086 53.101 53.050 -0.059 0.000 0.764 139 N CB -0.330 38.157 38.487 -0.000 0.000 0.935 139 N HN 0.483 nan 8.380 nan 0.000 0.558 140 P HA 0.103 nan 4.420 nan 0.000 0.271 140 P C 0.933 178.197 177.300 -0.060 0.000 1.216 140 P CA -0.346 62.699 63.100 -0.091 0.000 0.776 140 P CB 0.584 32.222 31.700 -0.104 0.000 0.881 141 T N -0.004 114.521 114.554 -0.048 0.000 2.653 141 T HA -0.126 4.223 4.350 -0.002 0.000 0.268 141 T C 0.699 175.379 174.700 -0.033 0.000 1.035 141 T CA 1.512 63.592 62.100 -0.033 0.000 1.154 141 T CB -0.262 68.590 68.868 -0.027 0.000 0.862 141 T HN 0.484 nan 8.240 nan 0.000 0.441 142 E N 0.339 120.515 120.200 -0.040 0.000 2.232 142 E HA 0.647 4.996 4.350 -0.002 0.000 0.264 142 E C -0.455 176.113 176.600 -0.053 0.000 0.973 142 E CA -0.797 55.579 56.400 -0.040 0.000 0.849 142 E CB 1.250 30.929 29.700 -0.036 0.000 1.198 142 E HN 0.283 nan 8.360 nan 0.000 0.407 143 A N 2.086 124.872 122.820 -0.057 0.000 2.492 143 A HA 0.062 4.381 4.320 -0.002 0.000 0.254 143 A C 0.728 178.265 177.584 -0.078 0.000 1.091 143 A CA -0.226 51.765 52.037 -0.077 0.000 0.768 143 A CB -0.359 18.589 19.000 -0.086 0.000 1.028 143 A HN 0.601 nan 8.150 nan 0.000 0.498 144 N N 0.959 119.606 118.700 -0.088 0.000 2.205 144 N HA 0.075 4.814 4.740 -0.002 0.000 0.201 144 N C -0.242 175.221 175.510 -0.079 0.000 1.128 144 N CA 0.098 53.101 53.050 -0.078 0.000 0.867 144 N CB -0.035 38.405 38.487 -0.079 0.000 0.996 144 N HN 0.443 nan 8.380 nan 0.000 0.503 145 C N 0.439 119.676 119.300 -0.104 0.000 2.547 145 C HA 0.498 4.957 4.460 -0.002 0.000 0.313 145 C C -1.009 173.898 174.990 -0.140 0.000 1.191 145 C CA -0.626 58.327 59.018 -0.109 0.000 1.474 145 C CB 1.024 28.695 27.740 -0.116 0.000 2.081 145 C HN 0.477 nan 8.230 nan 0.000 0.476 146 Q N 4.668 124.406 119.800 -0.103 0.000 2.644 146 Q HA 0.335 4.673 4.340 -0.002 0.000 0.245 146 Q C 0.453 176.403 176.000 -0.082 0.000 1.064 146 Q CA -0.194 55.548 55.803 -0.101 0.000 0.860 146 Q CB 0.697 29.401 28.738 -0.057 0.000 1.145 146 Q HN 0.924 nan 8.270 nan 0.000 0.515 147 I N 2.376 122.857 120.570 -0.147 0.000 2.439 147 I HA -0.096 4.073 4.170 -0.002 0.000 0.251 147 I C 0.575 176.702 176.117 0.016 0.000 1.139 147 I CA 0.783 62.042 61.300 -0.067 0.000 1.438 147 I CB 0.421 38.327 38.000 -0.157 0.000 1.085 147 I HN 0.573 nan 8.210 nan 0.000 0.427 148 M N -1.800 117.786 119.600 -0.023 0.000 2.528 148 M HA 0.402 4.881 4.480 -0.002 0.000 0.321 148 M C 0.247 176.558 176.300 0.018 0.000 1.153 148 M CA -0.605 54.715 55.300 0.033 0.000 0.951 148 M CB 1.219 33.854 32.600 0.059 0.000 1.705 148 M HN -0.208 nan 8.290 nan 0.000 0.451 149 N N 1.017 119.734 118.700 0.030 0.000 2.120 149 N HA -0.180 4.559 4.740 -0.002 0.000 0.188 149 N C 1.605 177.120 175.510 0.008 0.000 1.024 149 N CA 2.040 55.102 53.050 0.020 0.000 0.852 149 N CB -0.397 38.104 38.487 0.022 0.000 1.003 149 N HN 0.886 nan 8.380 nan 0.000 0.424 150 S N -0.437 115.268 115.700 0.007 0.000 2.419 150 S HA 0.007 4.476 4.470 -0.002 0.000 0.233 150 S C 0.910 175.510 174.600 -0.001 0.000 1.016 150 S CA 0.143 58.344 58.200 0.002 0.000 0.974 150 S CB -0.355 62.846 63.200 0.001 0.000 0.786 150 S HN 0.075 nan 8.310 nan 0.000 0.492 151 S N 2.031 117.729 115.700 -0.004 0.000 2.564 151 S HA 0.212 4.681 4.470 -0.002 0.000 0.278 151 S C 0.928 175.519 174.600 -0.015 0.000 1.333 151 S CA -0.542 57.650 58.200 -0.013 0.000 1.048 151 S CB 0.882 64.063 63.200 -0.031 0.000 0.900 151 S HN 0.386 nan 8.310 nan 0.000 0.505 152 E N 1.240 121.431 120.200 -0.015 0.000 2.127 152 E HA 0.033 4.382 4.350 -0.002 0.000 0.191 152 E C 1.053 177.641 176.600 -0.019 0.000 0.964 152 E CA 0.515 56.906 56.400 -0.014 0.000 0.832 152 E CB 0.065 29.758 29.700 -0.011 0.000 0.790 152 E HN 0.675 nan 8.360 nan 0.000 0.465 153 S N 0.499 116.184 115.700 -0.025 0.000 2.801 153 S HA 0.382 4.851 4.470 -0.002 0.000 0.312 153 S C 0.088 174.660 174.600 -0.046 0.000 1.112 153 S CA -0.946 57.236 58.200 -0.031 0.000 0.943 153 S CB 0.815 63.998 63.200 -0.027 0.000 1.269 153 S HN -0.162 nan 8.310 nan 0.000 0.558 154 N N 2.191 120.859 118.700 -0.054 0.000 2.447 154 N HA 0.159 4.898 4.740 -0.002 0.000 0.263 154 N C 0.096 175.547 175.510 -0.098 0.000 1.226 154 N CA 0.216 53.218 53.050 -0.079 0.000 0.906 154 N CB 0.630 39.073 38.487 -0.074 0.000 1.060 154 N HN 0.782 nan 8.380 nan 0.000 0.468 155 D N -0.490 119.817 120.400 -0.155 0.000 2.380 155 D HA 0.063 4.702 4.640 -0.002 0.000 0.212 155 D C 0.682 176.811 176.300 -0.284 0.000 1.021 155 D CA 0.018 53.901 54.000 -0.195 0.000 0.884 155 D CB -0.015 40.650 40.800 -0.225 0.000 1.001 155 D HN 0.532 nan 8.370 nan 0.000 0.506 156 C N -1.349 117.739 119.300 -0.354 0.000 3.323 156 C HA 0.722 5.181 4.460 -0.002 0.000 0.324 156 C C -1.441 173.417 174.990 -0.221 0.000 1.428 156 C CA -1.424 57.383 59.018 -0.352 0.000 1.368 156 C CB 1.462 28.759 27.740 -0.739 0.000 1.731 156 C HN -0.031 nan 8.230 nan 0.000 0.455 157 K N 1.085 121.386 120.400 -0.164 0.000 2.316 157 K HA 0.578 4.897 4.320 -0.002 0.000 0.267 157 K C -1.095 175.410 176.600 -0.157 0.000 1.025 157 K CA -0.255 55.951 56.287 -0.134 0.000 0.896 157 K CB 1.479 33.921 32.500 -0.097 0.000 1.124 157 K HN 0.606 nan 8.250 nan 0.000 0.451 158 L N 5.327 126.466 121.223 -0.140 0.000 2.260 158 L HA 0.300 4.639 4.340 -0.002 0.000 0.289 158 L C -0.790 175.995 176.870 -0.142 0.000 1.057 158 L CA -0.358 54.416 54.840 -0.109 0.000 0.811 158 L CB 0.437 42.482 42.059 -0.024 0.000 1.184 158 L HN 0.485 nan 8.230 nan 0.000 0.429 159 I N 6.883 127.293 120.570 -0.267 0.000 2.287 159 I HA 0.262 4.431 4.170 -0.002 0.000 0.290 159 I C -0.489 175.589 176.117 -0.065 0.000 1.069 159 I CA -0.412 60.706 61.300 -0.303 0.000 1.237 159 I CB 0.743 38.296 38.000 -0.745 0.000 1.418 159 I HN 0.489 nan 8.210 nan 0.000 0.481 160 L N 6.868 128.136 121.223 0.074 0.000 2.356 160 L HA 0.630 4.968 4.340 -0.002 0.000 0.277 160 L C -0.366 176.660 176.870 0.260 0.000 0.996 160 L CA 0.300 55.255 54.840 0.192 0.000 0.822 160 L CB 1.955 44.118 42.059 0.174 0.000 1.256 160 L HN 0.501 nan 8.230 nan 0.000 0.413 161 T N 6.392 121.141 114.554 0.325 0.000 2.847 161 T HA 0.559 4.907 4.350 -0.002 0.000 0.291 161 T C -0.613 174.164 174.700 0.129 0.000 0.998 161 T CA -0.242 62.034 62.100 0.293 0.000 0.967 161 T CB 0.847 69.924 68.868 0.347 0.000 0.954 161 T HN 0.416 nan 8.240 nan 0.000 0.441 162 L N 3.534 124.787 121.223 0.050 0.000 2.294 162 L HA 0.647 4.986 4.340 -0.002 0.000 0.283 162 L C -0.561 176.346 176.870 0.062 0.000 1.015 162 L CA -1.000 53.848 54.840 0.013 0.000 0.831 162 L CB 1.378 43.461 42.059 0.039 0.000 1.217 162 L HN 0.339 nan 8.230 nan 0.000 0.420 163 V N 3.151 123.066 119.914 0.002 0.000 2.417 163 V HA 0.282 4.401 4.120 -0.002 0.000 0.291 163 V C 0.205 176.291 176.094 -0.013 0.000 1.024 163 V CA -0.965 61.345 62.300 0.016 0.000 0.861 163 V CB 1.773 33.553 31.823 -0.072 0.000 0.985 163 V HN 0.609 nan 8.190 nan 0.000 0.436 164 K N 2.850 123.250 120.400 0.000 0.000 2.378 164 K HA 0.317 4.636 4.320 -0.002 0.000 0.288 164 K C -0.169 176.375 176.600 -0.094 0.000 1.057 164 K CA 0.146 56.356 56.287 -0.129 0.000 0.971 164 K CB 0.394 32.742 32.500 -0.253 0.000 0.975 164 K HN 0.734 nan 8.250 nan 0.000 0.475 165 T N 2.496 117.001 114.554 -0.082 0.000 3.241 165 T HA 0.300 4.648 4.350 -0.002 0.000 0.387 165 T C 0.676 175.349 174.700 -0.045 0.000 1.451 165 T CA -0.174 61.902 62.100 -0.040 0.000 1.363 165 T CB 1.097 69.981 68.868 0.026 0.000 1.074 165 T HN 0.922 nan 8.240 nan 0.000 0.598 166 G N 2.980 111.743 108.800 -0.061 0.000 2.574 166 G HA2 -0.246 3.713 3.960 -0.002 0.000 0.301 166 G HA3 -0.246 3.713 3.960 -0.002 0.000 0.301 166 G C 1.093 175.955 174.900 -0.063 0.000 1.166 166 G CA 0.271 45.337 45.100 -0.057 0.000 0.971 166 G HN 1.106 nan 8.290 nan 0.000 0.542 167 A N -0.074 122.720 122.820 -0.044 0.000 2.307 167 A HA 0.715 5.034 4.320 -0.002 0.000 0.218 167 A C 0.919 178.489 177.584 -0.023 0.000 1.228 167 A CA 0.974 52.990 52.037 -0.034 0.000 0.857 167 A CB -0.145 18.844 19.000 -0.019 0.000 0.897 167 A HN 0.718 nan 8.150 nan 0.000 0.495 168 L N -1.657 119.545 121.223 -0.034 0.000 2.256 168 L HA 0.650 4.989 4.340 -0.002 0.000 0.261 168 L C -0.859 175.921 176.870 -0.149 0.000 1.022 168 L CA -1.105 53.712 54.840 -0.040 0.000 0.828 168 L CB 2.153 44.249 42.059 0.061 0.000 1.374 168 L HN -0.141 nan 8.230 nan 0.000 0.436 169 V N -0.334 119.366 119.914 -0.356 0.000 2.483 169 V HA 0.275 4.394 4.120 -0.002 0.000 0.297 169 V C -0.364 175.345 176.094 -0.641 0.000 1.027 169 V CA -0.511 61.480 62.300 -0.514 0.000 0.855 169 V CB 1.930 33.326 31.823 -0.712 0.000 0.995 169 V HN 0.743 nan 8.190 nan 0.000 0.424 170 T N 5.109 119.384 114.554 -0.466 0.000 2.776 170 T HA 0.428 4.777 4.350 -0.002 0.000 0.292 170 T C 0.334 174.701 174.700 -0.555 0.000 0.921 170 T CA 0.020 61.723 62.100 -0.661 0.000 1.038 170 T CB 0.487 69.186 68.868 -0.280 0.000 0.910 170 T HN 0.827 nan 8.240 nan 0.000 0.536 171 A N 4.112 126.446 122.820 -0.810 0.000 2.260 171 A HA 0.623 4.942 4.320 -0.002 0.000 0.312 171 A C -0.579 176.740 177.584 -0.442 0.000 1.321 171 A CA -0.623 50.998 52.037 -0.693 0.000 0.928 171 A CB -0.068 18.144 19.000 -1.313 0.000 1.158 171 A HN 0.793 nan 8.150 nan 0.000 0.542 172 F N 3.918 123.734 119.950 -0.222 0.000 2.361 172 F HA 0.569 5.094 4.527 -0.002 0.000 0.364 172 F C -0.522 175.388 175.800 0.183 0.000 1.117 172 F CA -0.527 57.474 58.000 0.003 0.000 1.071 172 F CB 1.334 40.372 39.000 0.063 0.000 1.188 172 F HN 0.384 nan 8.300 nan 0.000 0.464 173 V N 8.414 128.416 119.914 0.147 0.000 2.760 173 V HA 0.680 4.799 4.120 -0.002 0.000 0.309 173 V C -1.855 174.528 176.094 0.482 0.000 1.077 173 V CA -0.491 62.011 62.300 0.337 0.000 0.910 173 V CB 1.918 34.030 31.823 0.481 0.000 1.008 173 V HN 0.725 nan 8.190 nan 0.000 0.424 174 Y N 4.606 125.064 120.300 0.263 0.000 2.624 174 Y HA 0.826 5.375 4.550 -0.002 0.000 0.334 174 Y C -1.248 174.692 175.900 0.067 0.000 1.155 174 Y CA -1.080 57.137 58.100 0.195 0.000 1.046 174 Y CB 1.445 39.950 38.460 0.075 0.000 1.316 174 Y HN 0.653 nan 8.280 nan 0.000 0.457 175 V N 0.777 120.702 119.914 0.019 0.000 2.628 175 V HA 0.788 4.907 4.120 -0.002 0.000 0.306 175 V C -0.797 175.353 176.094 0.094 0.000 1.045 175 V CA -1.120 61.132 62.300 -0.080 0.000 0.905 175 V CB 1.675 33.368 31.823 -0.217 0.000 0.997 175 V HN 0.803 nan 8.190 nan 0.000 0.436 176 I N 3.506 124.107 120.570 0.052 0.000 2.411 176 I HA 0.602 4.771 4.170 -0.002 0.000 0.284 176 I C 0.976 177.156 176.117 0.105 0.000 1.012 176 I CA -0.442 60.926 61.300 0.114 0.000 1.119 176 I CB 1.658 39.716 38.000 0.095 0.000 1.261 176 I HN 0.918 nan 8.210 nan 0.000 0.448 177 G N 4.199 113.133 108.800 0.224 0.000 2.432 177 G HA2 0.382 4.341 3.960 -0.002 0.000 0.239 177 G HA3 0.382 4.341 3.960 -0.002 0.000 0.239 177 G C 0.510 175.493 174.900 0.138 0.000 1.291 177 G CA -0.163 45.125 45.100 0.315 0.000 0.863 177 G HN 0.446 nan 8.290 nan 0.000 0.560 178 V N 1.625 121.593 119.914 0.090 0.000 3.054 178 V HA 0.098 4.217 4.120 -0.002 0.000 0.227 178 V C 1.687 177.806 176.094 0.041 0.000 1.252 178 V CA 1.093 63.411 62.300 0.031 0.000 1.279 178 V CB -0.304 31.505 31.823 -0.023 0.000 1.118 178 V HN 0.880 nan 8.190 nan 0.000 0.504 179 S N 1.326 117.050 115.700 0.041 0.000 2.579 179 S HA 0.081 4.550 4.470 -0.002 0.000 0.275 179 S C 0.764 175.404 174.600 0.067 0.000 1.345 179 S CA 0.129 58.355 58.200 0.042 0.000 1.031 179 S CB 0.565 63.780 63.200 0.026 0.000 0.892 179 S HN 0.403 nan 8.310 nan 0.000 0.529 180 N N 2.424 121.147 118.700 0.039 0.000 2.120 180 N HA -0.106 4.633 4.740 -0.002 0.000 0.188 180 N C 1.470 176.999 175.510 0.032 0.000 1.024 180 N CA 1.578 54.645 53.050 0.028 0.000 0.852 180 N CB -0.412 38.085 38.487 0.016 0.000 1.003 180 N HN 0.639 nan 8.380 nan 0.000 0.424 181 N N 0.074 118.802 118.700 0.046 0.000 2.120 181 N HA -0.140 4.599 4.740 -0.002 0.000 0.188 181 N C 1.505 177.052 175.510 0.061 0.000 1.024 181 N CA 0.736 53.816 53.050 0.051 0.000 0.852 181 N CB -0.434 38.081 38.487 0.047 0.000 1.003 181 N HN 0.245 nan 8.380 nan 0.000 0.424 182 F N 2.579 122.482 119.950 -0.078 0.000 2.206 182 F HA 0.055 4.581 4.527 -0.002 0.000 0.298 182 F C 1.865 177.591 175.800 -0.123 0.000 1.090 182 F CA 0.909 58.824 58.000 -0.141 0.000 1.323 182 F CB -0.171 38.717 39.000 -0.186 0.000 1.028 182 F HN -0.074 nan 8.300 nan 0.000 0.492 183 N N -0.108 118.533 118.700 -0.099 0.000 2.331 183 N HA -0.102 4.637 4.740 -0.002 0.000 0.180 183 N C 1.628 177.043 175.510 -0.157 0.000 1.019 183 N CA 0.904 53.864 53.050 -0.151 0.000 0.881 183 N CB -0.242 38.230 38.487 -0.026 0.000 0.972 183 N HN 0.300 nan 8.380 nan 0.000 0.435 184 M N 0.573 120.115 119.600 -0.096 0.000 2.659 184 M HA 0.115 4.594 4.480 -0.002 0.000 0.243 184 M C 1.418 177.701 176.300 -0.030 0.000 1.111 184 M CA 0.252 55.513 55.300 -0.066 0.000 1.070 184 M CB -0.465 32.129 32.600 -0.009 0.000 1.525 184 M HN 0.099 nan 8.290 nan 0.000 0.517 185 L N -0.094 121.095 121.223 -0.057 0.000 2.376 185 L HA -0.123 4.216 4.340 -0.002 0.000 0.219 185 L C 2.247 179.222 176.870 0.175 0.000 1.133 185 L CA 1.236 56.136 54.840 0.101 0.000 0.816 185 L CB -0.889 41.096 42.059 -0.123 0.000 0.933 185 L HN 0.388 nan 8.230 nan 0.000 0.449 186 T N -4.822 109.684 114.554 -0.080 0.000 3.072 186 T HA -0.104 4.245 4.350 -0.002 0.000 0.266 186 T C 1.683 176.261 174.700 -0.203 0.000 1.127 186 T CA 1.134 63.085 62.100 -0.250 0.000 1.107 186 T CB -0.509 68.091 68.868 -0.446 0.000 0.910 186 T HN 0.424 nan 8.240 nan 0.000 0.513 187 T N -1.130 113.291 114.554 -0.222 0.000 3.081 187 T HA 0.107 4.456 4.350 -0.002 0.000 0.250 187 T C 0.487 174.962 174.700 -0.375 0.000 1.100 187 T CA -0.311 61.596 62.100 -0.320 0.000 1.038 187 T CB -0.357 68.283 68.868 -0.379 0.000 0.962 187 T HN 0.517 nan 8.240 nan 0.000 0.516 188 H N 0.679 119.781 119.070 0.053 0.000 2.533 188 H HA 0.496 5.051 4.556 -0.002 0.000 0.343 188 H C 0.789 176.232 175.328 0.192 0.000 1.160 188 H CA -0.773 55.323 56.048 0.080 0.000 1.218 188 H CB 1.902 31.682 29.762 0.030 0.000 1.566 188 H HN 0.091 nan 8.280 nan 0.000 0.522 189 R N 0.552 121.214 120.500 0.270 0.000 2.066 189 R HA -0.009 4.330 4.340 -0.002 0.000 0.224 189 R C 0.671 177.115 176.300 0.240 0.000 1.122 189 R CA 0.549 56.812 56.100 0.272 0.000 0.974 189 R CB 0.277 30.680 30.300 0.172 0.000 0.871 189 R HN 0.456 nan 8.270 nan 0.000 0.435 190 N N 1.124 119.863 118.700 0.065 0.000 2.511 190 N HA 0.164 4.903 4.740 -0.002 0.000 0.249 190 N C -1.368 173.991 175.510 -0.252 0.000 0.971 190 N CA -0.003 52.995 53.050 -0.087 0.000 0.938 190 N CB 0.854 39.316 38.487 -0.042 0.000 1.131 190 N HN -0.043 nan 8.380 nan 0.000 0.505 191 I N 3.017 123.236 120.570 -0.585 0.000 2.686 191 I HA 0.374 4.543 4.170 -0.002 0.000 0.295 191 I C -0.714 175.043 176.117 -0.601 0.000 1.114 191 I CA -0.713 60.193 61.300 -0.657 0.000 1.038 191 I CB 2.073 39.521 38.000 -0.920 0.000 1.238 191 I HN 0.580 nan 8.210 nan 0.000 0.420 192 N N 5.473 124.005 118.700 -0.280 0.000 2.425 192 N HA 0.484 5.223 4.740 -0.002 0.000 0.289 192 N C -1.793 173.748 175.510 0.052 0.000 1.074 192 N CA -0.440 52.504 53.050 -0.178 0.000 0.905 192 N CB 2.487 40.888 38.487 -0.144 0.000 1.586 192 N HN 0.336 nan 8.380 nan 0.000 0.490 193 F N -1.076 118.902 119.950 0.047 0.000 2.561 193 F HA 0.653 5.178 4.527 -0.002 0.000 0.313 193 F C -1.027 174.917 175.800 0.239 0.000 1.126 193 F CA -0.721 57.368 58.000 0.149 0.000 0.918 193 F CB 1.815 40.952 39.000 0.227 0.000 1.199 193 F HN 0.180 nan 8.300 nan 0.000 0.444 194 T N 2.515 117.251 114.554 0.304 0.000 2.823 194 T HA 0.730 5.079 4.350 -0.002 0.000 0.279 194 T C -0.395 174.453 174.700 0.247 0.000 0.998 194 T CA -0.594 61.620 62.100 0.191 0.000 0.994 194 T CB 1.619 70.527 68.868 0.066 0.000 0.960 194 T HN 0.928 nan 8.240 nan 0.000 0.448 195 A N 3.262 126.226 122.820 0.239 0.000 2.322 195 A HA 0.480 4.799 4.320 -0.002 0.000 0.327 195 A C 0.139 177.735 177.584 0.020 0.000 1.394 195 A CA -0.694 51.466 52.037 0.205 0.000 0.921 195 A CB 0.033 19.268 19.000 0.392 0.000 1.153 195 A HN 0.826 nan 8.150 nan 0.000 0.523 196 E N 1.781 121.951 120.200 -0.049 0.000 2.259 196 E HA 0.433 4.782 4.350 -0.002 0.000 0.281 196 E C -1.164 175.192 176.600 -0.406 0.000 1.037 196 E CA -0.056 56.181 56.400 -0.272 0.000 0.854 196 E CB 1.214 30.804 29.700 -0.183 0.000 1.051 196 E HN 0.603 nan 8.360 nan 0.000 0.409 197 L N 4.470 125.337 121.223 -0.592 0.000 2.372 197 L HA 0.450 4.789 4.340 -0.002 0.000 0.274 197 L C -0.976 175.456 176.870 -0.730 0.000 0.988 197 L CA -0.498 54.035 54.840 -0.512 0.000 0.833 197 L CB 0.678 42.646 42.059 -0.152 0.000 1.236 197 L HN 0.456 nan 8.230 nan 0.000 0.410 198 F N 2.673 122.403 119.950 -0.366 0.000 2.495 198 F HA 0.669 5.196 4.527 -0.001 0.000 0.327 198 F C -0.336 175.181 175.800 -0.473 0.000 1.103 198 F CA -0.577 57.286 58.000 -0.228 0.000 0.949 198 F CB 1.639 40.585 39.000 -0.091 0.000 1.142 198 F HN 0.119 nan 8.300 nan 0.000 0.457 199 F N 0.395 120.534 119.950 0.316 0.000 2.576 199 F HA 0.366 4.893 4.527 -0.001 0.000 0.313 199 F C -0.169 175.784 175.800 0.256 0.000 1.078 199 F CA -1.220 56.938 58.000 0.264 0.000 0.921 199 F CB 1.490 40.660 39.000 0.284 0.000 1.232 199 F HN 0.468 nan 8.300 nan 0.000 0.459 200 D N -0.657 119.972 120.400 0.382 0.000 2.440 200 D HA 0.205 4.844 4.640 -0.002 0.000 0.269 200 D C 1.219 177.703 176.300 0.306 0.000 1.249 200 D CA -0.057 54.092 54.000 0.248 0.000 1.055 200 D CB 0.191 41.088 40.800 0.161 0.000 1.104 200 D HN 0.428 nan 8.370 nan 0.000 0.561 201 S N -1.496 114.317 115.700 0.188 0.000 2.383 201 S HA -0.233 4.236 4.470 -0.002 0.000 0.229 201 S C 1.774 176.542 174.600 0.280 0.000 1.030 201 S CA 1.561 59.880 58.200 0.199 0.000 1.002 201 S CB -1.551 61.708 63.200 0.097 0.000 0.829 201 S HN 0.712 nan 8.310 nan 0.000 0.467 202 T N -2.275 112.406 114.554 0.213 0.000 3.113 202 T HA 0.482 4.831 4.350 -0.002 0.000 0.256 202 T C 1.489 176.289 174.700 0.166 0.000 1.131 202 T CA 0.431 62.632 62.100 0.169 0.000 1.074 202 T CB -0.262 68.679 68.868 0.122 0.000 0.944 202 T HN 1.252 nan 8.240 nan 0.000 0.516 203 G N 1.639 110.579 108.800 0.233 0.000 2.132 203 G HA2 -0.209 3.750 3.960 -0.002 0.000 0.228 203 G HA3 -0.209 3.750 3.960 -0.002 0.000 0.228 203 G C -0.307 174.741 174.900 0.247 0.000 1.000 203 G CA -0.478 44.717 45.100 0.158 0.000 0.693 203 G HN 0.576 nan 8.290 nan 0.000 0.515 204 N N -0.073 118.810 118.700 0.306 0.000 2.456 204 N HA 0.447 5.186 4.740 -0.002 0.000 0.288 204 N C 0.143 175.862 175.510 0.349 0.000 1.059 204 N CA -0.631 52.590 53.050 0.285 0.000 0.946 204 N CB 2.088 40.673 38.487 0.163 0.000 1.150 204 N HN 0.266 nan 8.380 nan 0.000 0.479 205 L N 2.475 123.863 121.223 0.276 0.000 2.499 205 L HA 0.076 4.415 4.340 -0.002 0.000 0.273 205 L C -0.383 176.463 176.870 -0.040 0.000 1.195 205 L CA 0.296 55.105 54.840 -0.051 0.000 0.882 205 L CB 0.169 42.177 42.059 -0.085 0.000 1.133 205 L HN 0.415 nan 8.230 nan 0.000 0.483 206 L N 5.904 127.077 121.223 -0.083 0.000 2.352 206 L HA 0.178 4.516 4.340 -0.002 0.000 0.272 206 L C 1.565 178.425 176.870 -0.016 0.000 1.109 206 L CA 0.038 54.871 54.840 -0.012 0.000 0.952 206 L CB 0.268 42.341 42.059 0.023 0.000 1.314 206 L HN 0.908 nan 8.230 nan 0.000 0.427 207 T N -1.568 112.973 114.554 -0.021 0.000 2.737 207 T HA -0.255 4.094 4.350 -0.002 0.000 0.269 207 T C 1.830 176.528 174.700 -0.002 0.000 1.040 207 T CA 1.227 63.316 62.100 -0.017 0.000 1.142 207 T CB -0.171 68.687 68.868 -0.017 0.000 0.861 207 T HN 0.473 nan 8.240 nan 0.000 0.456 208 R N 0.576 121.073 120.500 -0.004 0.000 2.189 208 R HA 0.203 4.542 4.340 -0.002 0.000 0.223 208 R C 2.277 178.575 176.300 -0.004 0.000 1.092 208 R CA 1.054 57.149 56.100 -0.008 0.000 0.989 208 R CB -0.362 29.927 30.300 -0.017 0.000 0.876 208 R HN 0.445 nan 8.270 nan 0.000 0.457 209 L N -0.890 120.341 121.223 0.012 0.000 2.362 209 L HA 0.137 4.476 4.340 -0.002 0.000 0.204 209 L C 0.737 177.753 176.870 0.244 0.000 1.060 209 L CA -0.011 54.842 54.840 0.021 0.000 0.827 209 L CB 0.024 41.996 42.059 -0.145 0.000 1.027 209 L HN -0.078 nan 8.230 nan 0.000 0.474 210 S N -0.194 115.661 115.700 0.258 0.000 2.600 210 S HA 0.065 4.533 4.470 -0.002 0.000 0.265 210 S C 1.302 175.943 174.600 0.069 0.000 1.325 210 S CA -0.388 57.914 58.200 0.171 0.000 1.002 210 S CB 1.611 64.790 63.200 -0.035 0.000 0.921 210 S HN 0.086 nan 8.310 nan 0.000 0.554 211 S N 0.295 116.007 115.700 0.021 0.000 2.387 211 S HA -0.016 4.453 4.470 -0.002 0.000 0.226 211 S C 0.642 175.232 174.600 -0.016 0.000 1.026 211 S CA 0.330 58.537 58.200 0.012 0.000 0.972 211 S CB -0.250 62.964 63.200 0.022 0.000 0.814 211 S HN 0.509 nan 8.310 nan 0.000 0.477 212 L N 2.868 124.074 121.223 -0.028 0.000 2.361 212 L HA 0.198 4.537 4.340 -0.002 0.000 0.278 212 L C 0.741 177.589 176.870 -0.037 0.000 1.113 212 L CA 0.232 55.051 54.840 -0.036 0.000 0.849 212 L CB 0.459 42.500 42.059 -0.031 0.000 1.155 212 L HN -0.183 nan 8.230 nan 0.000 0.452 213 K N 2.541 122.918 120.400 -0.038 0.000 2.393 213 K HA 0.204 4.523 4.320 -0.002 0.000 0.193 213 K C -0.064 176.518 176.600 -0.030 0.000 1.026 213 K CA 0.196 56.465 56.287 -0.032 0.000 1.064 213 K CB 0.057 32.538 32.500 -0.032 0.000 0.833 213 K HN 0.601 nan 8.250 nan 0.000 0.521 214 T N 3.632 118.166 114.554 -0.034 0.000 2.779 214 T HA 0.336 4.685 4.350 -0.002 0.000 0.280 214 T C -2.670 172.017 174.700 -0.022 0.000 0.987 214 T CA -1.771 60.311 62.100 -0.030 0.000 0.966 214 T CB 2.053 70.896 68.868 -0.041 0.000 0.933 214 T HN -0.115 nan 8.240 nan 0.000 0.442 215 P HA 0.261 nan 4.420 nan 0.000 0.271 215 P C -0.472 176.831 177.300 0.005 0.000 1.218 215 P CA -0.560 62.542 63.100 0.003 0.000 0.780 215 P CB 0.441 32.147 31.700 0.010 0.000 0.901 216 L N 2.989 124.227 121.223 0.025 0.000 2.417 216 L HA 0.335 4.674 4.340 -0.002 0.000 0.268 216 L C 0.969 177.815 176.870 -0.039 0.000 1.158 216 L CA 0.508 55.357 54.840 0.014 0.000 0.819 216 L CB 0.038 42.121 42.059 0.041 0.000 1.112 216 L HN 0.464 nan 8.230 nan 0.000 0.458 217 N N -1.091 117.590 118.700 -0.032 0.000 2.934 217 N HA 0.304 5.043 4.740 -0.002 0.000 0.253 217 N C -1.004 174.478 175.510 -0.047 0.000 1.466 217 N CA -0.698 52.288 53.050 -0.106 0.000 0.858 217 N CB 1.302 39.781 38.487 -0.013 0.000 1.459 217 N HN 0.433 nan 8.380 nan 0.000 0.532 218 H N 0.792 119.894 119.070 0.054 0.000 2.730 218 H HA 0.056 4.611 4.556 -0.002 0.000 0.376 218 H C 0.205 175.565 175.328 0.055 0.000 1.299 218 H CA 0.381 56.426 56.048 -0.005 0.000 1.447 218 H CB 0.643 30.401 29.762 -0.007 0.000 1.493 218 H HN 0.329 nan 8.280 nan 0.000 0.619 219 K N 0.839 121.226 120.400 -0.022 0.000 2.368 219 K HA 0.063 4.382 4.320 -0.002 0.000 0.282 219 K C -0.255 176.416 176.600 0.118 0.000 1.035 219 K CA 0.135 56.352 56.287 -0.117 0.000 0.973 219 K CB 0.397 32.606 32.500 -0.484 0.000 0.957 219 K HN 0.443 nan 8.250 nan 0.000 0.474 220 S N 3.301 119.163 115.700 0.270 0.000 2.235 220 S HA 0.366 4.835 4.470 -0.002 0.000 0.152 220 S C 0.246 174.967 174.600 0.201 0.000 1.649 220 S CA 0.215 58.526 58.200 0.186 0.000 1.277 220 S CB -0.054 63.248 63.200 0.169 0.000 1.299 220 S HN 1.092 nan 8.310 nan 0.000 0.388 221 G N 3.309 112.212 108.800 0.171 0.000 2.950 221 G HA2 -0.274 3.685 3.960 -0.002 0.000 0.299 221 G HA3 -0.274 3.685 3.960 -0.002 0.000 0.299 221 G C 0.334 175.413 174.900 0.299 0.000 1.310 221 G CA 0.513 45.713 45.100 0.166 0.000 0.994 221 G HN 0.564 nan 8.290 nan 0.000 0.575 222 Q N 1.947 121.902 119.800 0.259 0.000 2.171 222 Q HA 0.284 4.623 4.340 -0.002 0.000 0.218 222 Q C 0.507 176.530 176.000 0.038 0.000 0.822 222 Q CA 0.165 56.110 55.803 0.237 0.000 0.987 222 Q CB 0.624 29.429 28.738 0.111 0.000 1.144 222 Q HN 0.656 nan 8.270 nan 0.000 0.494 223 N N -0.232 118.551 118.700 0.138 0.000 2.966 223 N HA 0.465 5.203 4.740 -0.002 0.000 0.314 223 N C -0.248 175.364 175.510 0.171 0.000 1.397 223 N CA -0.644 52.400 53.050 -0.010 0.000 0.776 223 N CB 0.914 39.407 38.487 0.009 0.000 1.576 223 N HN -0.039 nan 8.380 nan 0.000 0.592 224 M N 0.917 120.556 119.600 0.065 0.000 2.288 224 M HA 0.423 4.902 4.480 -0.002 0.000 0.334 224 M C 0.525 176.924 176.300 0.165 0.000 1.150 224 M CA -0.491 54.917 55.300 0.180 0.000 1.118 224 M CB 1.054 33.681 32.600 0.046 0.000 1.501 224 M HN 0.595 nan 8.290 nan 0.000 0.462 225 A N 1.320 124.248 122.820 0.181 0.000 2.287 225 A HA 0.399 4.718 4.320 -0.002 0.000 0.273 225 A C 0.757 178.393 177.584 0.086 0.000 1.091 225 A CA -0.427 51.691 52.037 0.136 0.000 0.817 225 A CB 0.333 19.436 19.000 0.172 0.000 1.069 225 A HN 0.916 nan 8.150 nan 0.000 0.492 226 T N 0.637 115.234 114.554 0.073 0.000 3.021 226 T HA 0.210 4.559 4.350 -0.002 0.000 0.245 226 T C 1.413 176.144 174.700 0.052 0.000 1.028 226 T CA 0.791 62.922 62.100 0.051 0.000 1.139 226 T CB -0.408 68.486 68.868 0.043 0.000 0.884 226 T HN 0.951 nan 8.240 nan 0.000 0.457 227 G N 1.202 110.041 108.800 0.065 0.000 2.529 227 G HA2 0.479 4.438 3.960 -0.002 0.000 0.277 227 G HA3 0.479 4.438 3.960 -0.002 0.000 0.277 227 G C 0.167 175.113 174.900 0.076 0.000 1.383 227 G CA -0.192 44.948 45.100 0.067 0.000 1.050 227 G HN 0.569 nan 8.290 nan 0.000 0.526 228 A N -1.233 121.636 122.820 0.082 0.000 2.483 228 A HA 0.443 4.762 4.320 -0.002 0.000 0.238 228 A C 0.146 177.812 177.584 0.136 0.000 1.070 228 A CA -0.061 52.029 52.037 0.088 0.000 0.770 228 A CB -0.043 19.005 19.000 0.080 0.000 1.008 228 A HN 0.488 nan 8.150 nan 0.000 0.497 229 I N 1.592 122.224 120.570 0.103 0.000 2.304 229 I HA 0.165 4.334 4.170 -0.002 0.000 0.291 229 I C 0.237 176.515 176.117 0.268 0.000 1.018 229 I CA 0.091 61.461 61.300 0.117 0.000 1.260 229 I CB 1.381 39.338 38.000 -0.072 0.000 1.390 229 I HN 0.547 nan 8.210 nan 0.000 0.475 230 T N 6.336 121.195 114.554 0.508 0.000 2.737 230 T HA 0.109 4.458 4.350 -0.002 0.000 0.296 230 T C 0.320 175.187 174.700 0.277 0.000 0.922 230 T CA -0.240 62.028 62.100 0.280 0.000 1.079 230 T CB -0.239 68.712 68.868 0.138 0.000 0.892 230 T HN 0.627 nan 8.240 nan 0.000 0.514 231 N N 1.685 120.479 118.700 0.157 0.000 2.641 231 N HA -0.210 4.529 4.740 -0.002 0.000 0.267 231 N C 1.036 176.644 175.510 0.164 0.000 1.087 231 N CA 0.616 53.722 53.050 0.094 0.000 0.731 231 N CB -0.850 37.633 38.487 -0.007 0.000 0.886 231 N HN 0.826 nan 8.380 nan 0.000 0.547 232 A N 0.756 123.696 122.820 0.201 0.000 1.972 232 A HA -0.170 4.149 4.320 -0.002 0.000 0.219 232 A C 2.089 179.749 177.584 0.127 0.000 1.169 232 A CA 1.671 53.854 52.037 0.243 0.000 0.635 232 A CB -0.118 18.963 19.000 0.135 0.000 0.810 232 A HN 0.502 nan 8.150 nan 0.000 0.446 233 K N -0.490 119.920 120.400 0.016 0.000 2.209 233 K HA -0.097 4.222 4.320 -0.002 0.000 0.204 233 K C 1.903 178.397 176.600 -0.177 0.000 1.048 233 K CA 1.052 57.266 56.287 -0.122 0.000 0.940 233 K CB -0.395 32.082 32.500 -0.038 0.000 0.729 233 K HN 0.433 nan 8.250 nan 0.000 0.451 234 G N -0.056 108.656 108.800 -0.146 0.000 2.443 234 G HA2 -0.186 3.772 3.960 -0.002 0.000 0.219 234 G HA3 -0.186 3.772 3.960 -0.002 0.000 0.219 234 G C 1.038 175.743 174.900 -0.324 0.000 1.131 234 G CA 0.347 45.289 45.100 -0.264 0.000 0.775 234 G HN 0.252 nan 8.290 nan 0.000 0.547 235 F N 0.283 120.157 119.950 -0.127 0.000 2.743 235 F HA 0.349 4.875 4.527 -0.002 0.000 0.297 235 F C 1.397 177.125 175.800 -0.121 0.000 1.131 235 F CA -0.077 57.853 58.000 -0.117 0.000 1.426 235 F CB 0.016 38.942 39.000 -0.123 0.000 1.116 235 F HN -0.062 nan 8.300 nan 0.000 0.583 236 M N 2.406 121.926 119.600 -0.133 0.000 2.238 236 M HA 0.184 4.663 4.480 -0.002 0.000 0.347 236 M C -2.360 173.898 176.300 -0.071 0.000 1.173 236 M CA -2.612 52.486 55.300 -0.336 0.000 1.147 236 M CB -0.313 31.697 32.600 -0.984 0.000 1.547 236 M HN -0.240 nan 8.290 nan 0.000 0.455 237 P HA 0.063 nan 4.420 nan 0.000 0.276 237 P C -0.164 177.297 177.300 0.267 0.000 1.243 237 P CA -0.195 62.927 63.100 0.036 0.000 0.768 237 P CB 0.415 31.838 31.700 -0.461 0.000 0.856 238 S N 2.340 118.250 115.700 0.349 0.000 2.563 238 S HA 0.012 4.481 4.470 -0.002 0.000 0.294 238 S C 1.615 176.366 174.600 0.253 0.000 1.279 238 S CA 0.383 58.739 58.200 0.261 0.000 1.069 238 S CB -0.301 62.984 63.200 0.142 0.000 0.828 238 S HN 0.599 nan 8.310 nan 0.000 0.497 239 T N 2.054 116.757 114.554 0.248 0.000 3.023 239 T HA -0.046 4.303 4.350 -0.002 0.000 0.266 239 T C 1.692 176.441 174.700 0.082 0.000 1.093 239 T CA 1.244 63.458 62.100 0.190 0.000 1.129 239 T CB -0.605 68.401 68.868 0.231 0.000 0.899 239 T HN 0.634 nan 8.240 nan 0.000 0.491 240 T N 1.909 116.490 114.554 0.044 0.000 2.812 240 T HA 0.240 4.589 4.350 -0.002 0.000 0.264 240 T C 2.427 177.065 174.700 -0.103 0.000 1.042 240 T CA 1.007 63.099 62.100 -0.012 0.000 1.140 240 T CB -0.504 68.362 68.868 -0.003 0.000 0.870 240 T HN 0.572 nan 8.240 nan 0.000 0.445 241 A N 0.476 123.163 122.820 -0.222 0.000 1.943 241 A HA 0.208 4.527 4.320 -0.002 0.000 0.213 241 A C 0.335 177.501 177.584 -0.697 0.000 1.181 241 A CA 0.388 52.108 52.037 -0.530 0.000 0.653 241 A CB -0.250 18.265 19.000 -0.808 0.000 0.833 241 A HN 0.590 nan 8.150 nan 0.000 0.451 242 Y N 0.886 121.165 120.300 -0.035 0.000 2.805 242 Y HA 0.377 4.926 4.550 -0.002 0.000 0.339 242 Y C -2.557 173.247 175.900 -0.160 0.000 1.012 242 Y CA -3.057 54.970 58.100 -0.121 0.000 1.262 242 Y CB 0.776 39.137 38.460 -0.165 0.000 1.100 242 Y HN 0.180 nan 8.280 nan 0.000 0.559 243 P HA 0.150 nan 4.420 nan 0.000 0.276 243 P C -0.816 176.419 177.300 -0.109 0.000 1.261 243 P CA -0.254 62.833 63.100 -0.022 0.000 0.800 243 P CB 1.266 32.973 31.700 0.011 0.000 1.066 244 F N 0.517 120.470 119.950 0.005 0.000 2.415 244 F HA 0.270 4.796 4.527 -0.002 0.000 0.348 244 F C 1.254 177.054 175.800 -0.001 0.000 1.119 244 F CA -0.032 57.967 58.000 -0.002 0.000 1.069 244 F CB 0.391 39.385 39.000 -0.011 0.000 1.124 244 F HN 0.337 nan 8.300 nan 0.000 0.472 245 N N 1.213 120.018 118.700 0.175 0.000 2.708 245 N HA -0.253 4.486 4.740 -0.002 0.000 0.251 245 N C -0.743 174.810 175.510 0.072 0.000 1.123 245 N CA 0.879 53.996 53.050 0.111 0.000 0.739 245 N CB -1.002 37.552 38.487 0.112 0.000 1.113 245 N HN 0.609 nan 8.380 nan 0.000 0.561 246 D N 0.701 121.134 120.400 0.054 0.000 2.479 246 D HA 0.200 4.839 4.640 -0.002 0.000 0.218 246 D C 0.850 177.170 176.300 0.034 0.000 1.131 246 D CA -0.438 53.586 54.000 0.039 0.000 0.916 246 D CB 0.272 41.091 40.800 0.032 0.000 1.022 246 D HN 0.020 nan 8.370 nan 0.000 0.515 247 N N 0.686 119.410 118.700 0.040 0.000 2.289 247 N HA -0.167 4.572 4.740 -0.002 0.000 0.184 247 N C 1.717 177.253 175.510 0.044 0.000 1.016 247 N CA 0.815 53.892 53.050 0.046 0.000 0.872 247 N CB -0.010 38.504 38.487 0.044 0.000 0.973 247 N HN 0.382 nan 8.380 nan 0.000 0.433 248 S N -0.671 115.050 115.700 0.035 0.000 2.562 248 S HA 0.145 4.614 4.470 -0.002 0.000 0.221 248 S C 1.351 175.970 174.600 0.032 0.000 0.975 248 S CA 0.194 58.413 58.200 0.032 0.000 0.918 248 S CB 0.209 63.423 63.200 0.025 0.000 0.772 248 S HN 0.207 nan 8.310 nan 0.000 0.531 249 R N 0.064 120.582 120.500 0.031 0.000 2.549 249 R HA 0.302 4.641 4.340 -0.002 0.000 0.344 249 R C 1.525 177.843 176.300 0.030 0.000 0.979 249 R CA 0.023 56.137 56.100 0.025 0.000 1.140 249 R CB 0.072 30.375 30.300 0.006 0.000 1.377 249 R HN 0.495 nan 8.270 nan 0.000 0.541 250 E N 2.304 122.534 120.200 0.051 0.000 2.108 250 E HA -0.278 4.071 4.350 -0.002 0.000 0.203 250 E C 0.971 177.655 176.600 0.140 0.000 1.022 250 E CA 1.692 58.139 56.400 0.078 0.000 0.823 250 E CB 0.194 29.979 29.700 0.142 0.000 0.744 250 E HN 0.202 nan 8.360 nan 0.000 0.456 251 K N 0.098 120.613 120.400 0.192 0.000 2.152 251 K HA -0.181 4.138 4.320 -0.002 0.000 0.206 251 K C 2.065 178.794 176.600 0.215 0.000 1.048 251 K CA 1.613 58.058 56.287 0.263 0.000 0.933 251 K CB -0.097 32.506 32.500 0.172 0.000 0.721 251 K HN 0.253 nan 8.250 nan 0.000 0.447 252 E N 0.585 120.851 120.200 0.111 0.000 2.268 252 E HA -0.119 4.230 4.350 -0.002 0.000 0.195 252 E C 1.085 177.760 176.600 0.126 0.000 0.995 252 E CA 0.822 57.286 56.400 0.106 0.000 0.836 252 E CB -0.055 29.672 29.700 0.044 0.000 0.763 252 E HN 0.354 nan 8.360 nan 0.000 0.491 253 N N -0.627 118.024 118.700 -0.081 0.000 2.521 253 N HA -0.021 4.718 4.740 -0.002 0.000 0.188 253 N C -0.712 174.447 175.510 -0.586 0.000 1.146 253 N CA 0.422 53.278 53.050 -0.324 0.000 0.893 253 N CB 0.215 38.376 38.487 -0.543 0.000 0.975 253 N HN 0.130 nan 8.380 nan 0.000 0.451 254 Y N -0.055 120.186 120.300 -0.098 0.000 2.409 254 Y HA 0.564 5.113 4.550 -0.002 0.000 0.339 254 Y C -0.112 175.580 175.900 -0.345 0.000 1.033 254 Y CA -0.956 56.964 58.100 -0.299 0.000 1.094 254 Y CB 1.625 39.909 38.460 -0.293 0.000 1.210 254 Y HN -0.215 nan 8.280 nan 0.000 0.456 255 I N 3.044 123.359 120.570 -0.424 0.000 2.569 255 I HA 0.349 4.518 4.170 -0.002 0.000 0.290 255 I C -1.498 174.303 176.117 -0.526 0.000 1.088 255 I CA -0.817 60.300 61.300 -0.306 0.000 1.047 255 I CB 1.822 39.720 38.000 -0.170 0.000 1.237 255 I HN 0.537 nan 8.210 nan 0.000 0.421 256 Y N 3.770 124.088 120.300 0.030 0.000 2.462 256 Y HA 0.832 5.381 4.550 -0.002 0.000 0.346 256 Y C 0.514 176.424 175.900 0.016 0.000 0.976 256 Y CA -0.711 57.365 58.100 -0.041 0.000 1.044 256 Y CB 2.278 40.706 38.460 -0.053 0.000 1.230 256 Y HN 0.578 nan 8.280 nan 0.000 0.455 257 G N 0.032 108.823 108.800 -0.015 0.000 2.749 257 G HA2 0.673 4.632 3.960 -0.002 0.000 0.300 257 G HA3 0.673 4.632 3.960 -0.002 0.000 0.300 257 G C -1.568 173.157 174.900 -0.291 0.000 1.352 257 G CA -0.951 44.106 45.100 -0.072 0.000 0.789 257 G HN 0.397 nan 8.290 nan 0.000 0.509 258 T N -0.522 113.900 114.554 -0.220 0.000 2.971 258 T HA 0.548 4.897 4.350 -0.002 0.000 0.304 258 T C -0.323 174.260 174.700 -0.196 0.000 1.038 258 T CA -0.320 61.629 62.100 -0.253 0.000 1.007 258 T CB 0.708 69.449 68.868 -0.212 0.000 1.055 258 T HN 1.306 nan 8.240 nan 0.000 0.451 259 C N 1.798 120.956 119.300 -0.237 0.000 2.771 259 C HA 0.955 5.414 4.460 -0.002 0.000 0.333 259 C C -1.448 173.390 174.990 -0.254 0.000 1.267 259 C CA -0.993 58.003 59.018 -0.037 0.000 1.721 259 C CB 0.227 28.098 27.740 0.218 0.000 2.222 259 C HN 0.832 nan 8.230 nan 0.000 0.485 260 Y N -0.736 119.657 120.300 0.154 0.000 2.536 260 Y HA 0.578 5.127 4.550 -0.002 0.000 0.347 260 Y C -0.582 175.425 175.900 0.179 0.000 1.000 260 Y CA -0.636 57.548 58.100 0.140 0.000 1.051 260 Y CB 1.466 39.973 38.460 0.079 0.000 1.259 260 Y HN 0.823 nan 8.280 nan 0.000 0.468 261 Y N 1.143 121.575 120.300 0.220 0.000 2.328 261 Y HA 0.432 4.981 4.550 -0.001 0.000 0.337 261 Y C -0.360 175.592 175.900 0.087 0.000 0.966 261 Y CA -1.062 57.097 58.100 0.098 0.000 1.136 261 Y CB 1.242 39.685 38.460 -0.027 0.000 1.170 261 Y HN 0.602 nan 8.280 nan 0.000 0.470 262 T N 7.101 121.333 114.554 -0.538 0.000 2.776 262 T HA 0.529 4.878 4.350 -0.002 0.000 0.292 262 T C 0.395 174.620 174.700 -0.792 0.000 0.921 262 T CA -0.128 61.696 62.100 -0.461 0.000 1.038 262 T CB -0.251 68.457 68.868 -0.266 0.000 0.910 262 T HN 0.801 nan 8.240 nan 0.000 0.536 263 A N 3.017 125.550 122.820 -0.478 0.000 2.327 263 A HA 0.426 4.745 4.320 -0.002 0.000 0.255 263 A C 1.868 179.350 177.584 -0.170 0.000 1.099 263 A CA -0.131 51.742 52.037 -0.273 0.000 0.801 263 A CB 0.027 19.014 19.000 -0.021 0.000 1.062 263 A HN 0.851 nan 8.150 nan 0.000 0.496 264 S N 0.042 115.696 115.700 -0.075 0.000 2.400 264 S HA -0.176 4.293 4.470 -0.002 0.000 0.232 264 S C 0.953 175.526 174.600 -0.045 0.000 1.025 264 S CA 1.484 59.652 58.200 -0.053 0.000 0.993 264 S CB -0.443 62.742 63.200 -0.024 0.000 0.808 264 S HN 0.834 nan 8.310 nan 0.000 0.478 265 D N 0.928 121.307 120.400 -0.035 0.000 2.319 265 D HA 0.022 4.661 4.640 -0.002 0.000 0.230 265 D C 0.517 176.798 176.300 -0.032 0.000 1.094 265 D CA -0.138 53.847 54.000 -0.025 0.000 0.856 265 D CB -0.657 40.137 40.800 -0.010 0.000 0.915 265 D HN 0.461 nan 8.370 nan 0.000 0.517 266 R N -0.598 119.870 120.500 -0.054 0.000 3.770 266 R HA -0.130 4.209 4.340 -0.002 0.000 0.305 266 R C -0.262 176.007 176.300 -0.052 0.000 1.184 266 R CA 1.169 57.232 56.100 -0.063 0.000 0.823 266 R CB -2.880 27.390 30.300 -0.051 0.000 1.285 266 R HN 0.538 nan 8.270 nan 0.000 0.499 267 T N -2.629 111.904 114.554 -0.036 0.000 2.895 267 T HA 0.759 5.108 4.350 -0.002 0.000 0.283 267 T C 0.285 174.993 174.700 0.013 0.000 1.014 267 T CA -0.397 61.698 62.100 -0.007 0.000 1.037 267 T CB 2.187 71.069 68.868 0.023 0.000 1.006 267 T HN 0.308 nan 8.240 nan 0.000 0.468 268 A N 2.564 125.400 122.820 0.027 0.000 2.320 268 A HA 0.591 4.910 4.320 -0.002 0.000 0.287 268 A C -0.667 177.065 177.584 0.247 0.000 1.181 268 A CA -0.718 51.378 52.037 0.099 0.000 0.831 268 A CB -0.305 18.675 19.000 -0.033 0.000 1.102 268 A HN 0.860 nan 8.150 nan 0.000 0.513 269 F N 6.297 126.342 119.950 0.158 0.000 2.385 269 F HA 0.512 5.038 4.527 -0.002 0.000 0.360 269 F C -2.098 173.768 175.800 0.109 0.000 1.122 269 F CA -2.475 55.588 58.000 0.104 0.000 1.090 269 F CB 1.684 40.702 39.000 0.030 0.000 1.150 269 F HN 0.356 nan 8.300 nan 0.000 0.472 270 P HA 0.263 nan 4.420 nan 0.000 0.281 270 P C -0.829 176.275 177.300 -0.328 0.000 1.252 270 P CA 0.128 62.992 63.100 -0.393 0.000 0.778 270 P CB 1.354 32.857 31.700 -0.329 0.000 0.895 271 I N 2.979 123.445 120.570 -0.174 0.000 2.406 271 I HA 0.251 4.420 4.170 -0.002 0.000 0.290 271 I C 0.290 176.387 176.117 -0.033 0.000 0.999 271 I CA -0.764 60.582 61.300 0.076 0.000 1.124 271 I CB 1.602 39.781 38.000 0.299 0.000 1.289 271 I HN 0.117 nan 8.210 nan 0.000 0.441 272 D N 7.243 127.638 120.400 -0.009 0.000 2.389 272 D HA 0.390 5.028 4.640 -0.002 0.000 0.247 272 D C -0.281 175.912 176.300 -0.178 0.000 1.128 272 D CA 0.335 54.275 54.000 -0.099 0.000 0.884 272 D CB 1.836 42.598 40.800 -0.062 0.000 1.194 272 D HN 0.253 nan 8.370 nan 0.000 0.441 273 I N 1.011 121.390 120.570 -0.319 0.000 2.436 273 I HA 0.126 4.295 4.170 -0.002 0.000 0.289 273 I C -0.146 175.745 176.117 -0.377 0.000 1.010 273 I CA -0.457 60.523 61.300 -0.533 0.000 1.098 273 I CB 1.722 39.126 38.000 -0.993 0.000 1.266 273 I HN 0.022 nan 8.210 nan 0.000 0.434 274 S N 5.169 120.645 115.700 -0.373 0.000 2.566 274 S HA 0.525 4.994 4.470 -0.002 0.000 0.324 274 S C -0.399 173.949 174.600 -0.419 0.000 1.081 274 S CA -0.596 57.423 58.200 -0.302 0.000 1.105 274 S CB 1.483 64.598 63.200 -0.141 0.000 0.981 274 S HN 0.280 nan 8.310 nan 0.000 0.464 275 V N 5.025 124.639 119.914 -0.500 0.000 2.384 275 V HA 0.451 4.570 4.120 -0.002 0.000 0.287 275 V C -0.186 175.664 176.094 -0.408 0.000 1.020 275 V CA -0.463 61.522 62.300 -0.525 0.000 0.850 275 V CB 1.457 32.803 31.823 -0.794 0.000 0.987 275 V HN 0.884 nan 8.190 nan 0.000 0.436 276 M N 6.507 125.911 119.600 -0.327 0.000 2.114 276 M HA 0.575 5.054 4.480 -0.002 0.000 0.332 276 M C -1.582 174.493 176.300 -0.376 0.000 1.014 276 M CA -0.553 54.554 55.300 -0.322 0.000 0.956 276 M CB 1.084 33.579 32.600 -0.175 0.000 1.551 276 M HN 0.512 nan 8.290 nan 0.000 0.427 277 L N 5.911 126.850 121.223 -0.474 0.000 2.282 277 L HA 0.463 4.802 4.340 -0.002 0.000 0.288 277 L C 0.544 177.154 176.870 -0.433 0.000 1.033 277 L CA -0.241 54.300 54.840 -0.499 0.000 0.807 277 L CB 1.106 42.672 42.059 -0.822 0.000 1.209 277 L HN 0.986 nan 8.230 nan 0.000 0.423 278 N N 1.346 119.816 118.700 -0.385 0.000 1.911 278 N HA -0.455 4.284 4.740 -0.002 0.000 0.160 278 N C 1.157 176.216 175.510 -0.752 0.000 0.585 278 N CA 1.502 54.136 53.050 -0.694 0.000 1.293 278 N CB -0.461 37.472 38.487 -0.924 0.000 1.355 278 N HN 0.723 nan 8.380 nan 0.000 0.425 279 R N 0.471 120.469 120.500 -0.836 0.000 1.229 279 R HA -0.244 4.095 4.340 -0.002 0.000 0.026 279 R C -1.014 175.243 176.300 -0.072 0.000 0.960 279 R CA 2.592 58.451 56.100 -0.402 0.000 1.707 279 R CB -0.829 29.281 30.300 -0.317 0.000 0.324 279 R HN 0.526 nan 8.270 nan 0.000 0.639 280 R N 0.485 121.023 120.500 0.064 0.000 2.445 280 R HA 0.722 5.061 4.340 -0.002 0.000 0.308 280 R C -0.700 175.872 176.300 0.453 0.000 0.961 280 R CA -0.031 56.224 56.100 0.259 0.000 0.862 280 R CB 1.840 32.234 30.300 0.158 0.000 1.144 280 R HN 0.457 nan 8.270 nan 0.000 0.447 281 A N 2.780 125.820 122.820 0.366 0.000 2.325 281 A HA 0.518 4.837 4.320 -0.002 0.000 0.333 281 A C 1.133 178.744 177.584 0.044 0.000 1.155 281 A CA -0.719 51.425 52.037 0.180 0.000 0.814 281 A CB 0.568 19.488 19.000 -0.134 0.000 1.206 281 A HN 0.887 nan 8.150 nan 0.000 0.482 282 I N -1.102 119.419 120.570 -0.081 0.000 3.526 282 I HA 0.286 4.455 4.170 -0.002 0.000 0.294 282 I C 0.298 176.317 176.117 -0.163 0.000 1.229 282 I CA 0.283 61.482 61.300 -0.168 0.000 1.408 282 I CB -0.126 37.669 38.000 -0.341 0.000 1.127 282 I HN 0.662 nan 8.210 nan 0.000 0.439 283 N N 0.086 118.684 118.700 -0.169 0.000 3.364 283 N HA 0.107 4.846 4.740 -0.002 0.000 0.294 283 N C -0.250 175.181 175.510 -0.131 0.000 1.562 283 N CA -0.059 52.910 53.050 -0.137 0.000 0.862 283 N CB 0.027 38.431 38.487 -0.138 0.000 1.691 283 N HN -0.008 nan 8.380 nan 0.000 0.572 284 D N -1.092 119.244 120.400 -0.106 0.000 2.310 284 D HA -0.076 4.563 4.640 -0.002 0.000 0.212 284 D C 0.716 176.958 176.300 -0.096 0.000 0.965 284 D CA 1.140 55.080 54.000 -0.101 0.000 0.879 284 D CB 0.003 40.759 40.800 -0.074 0.000 0.921 284 D HN 0.687 nan 8.370 nan 0.000 0.510 285 E N -0.000 120.148 120.200 -0.086 0.000 2.140 285 E HA -0.029 4.320 4.350 -0.002 0.000 0.191 285 E C 0.436 177.012 176.600 -0.039 0.000 0.973 285 E CA 0.905 57.273 56.400 -0.053 0.000 0.829 285 E CB 0.051 29.727 29.700 -0.041 0.000 0.781 285 E HN 0.383 nan 8.360 nan 0.000 0.466 286 T N -0.479 114.036 114.554 -0.066 0.000 2.825 286 T HA 0.154 4.503 4.350 -0.002 0.000 0.270 286 T C 0.739 175.383 174.700 -0.092 0.000 0.919 286 T CA -0.255 61.851 62.100 0.009 0.000 1.159 286 T CB 1.027 69.914 68.868 0.032 0.000 0.889 286 T HN -0.206 nan 8.240 nan 0.000 0.565 287 S N 2.486 118.152 115.700 -0.057 0.000 2.483 287 S HA 0.216 4.685 4.470 -0.002 0.000 0.221 287 S C -0.410 173.961 174.600 -0.382 0.000 1.030 287 S CA -0.045 57.954 58.200 -0.335 0.000 0.925 287 S CB -0.057 62.930 63.200 -0.355 0.000 0.795 287 S HN 0.840 nan 8.310 nan 0.000 0.511 288 Y N 0.093 120.628 120.300 0.392 0.000 2.386 288 Y HA 0.490 5.039 4.550 -0.002 0.000 0.334 288 Y C -0.567 175.638 175.900 0.508 0.000 1.002 288 Y CA -1.184 57.174 58.100 0.429 0.000 1.068 288 Y CB 1.176 39.782 38.460 0.243 0.000 1.203 288 Y HN -0.024 nan 8.280 nan 0.000 0.443 289 C N 4.320 123.911 119.300 0.485 0.000 2.563 289 C HA 0.782 5.241 4.460 -0.002 0.000 0.314 289 C C -0.353 174.673 174.990 0.060 0.000 1.199 289 C CA -1.099 58.084 59.018 0.275 0.000 1.564 289 C CB 0.770 28.674 27.740 0.273 0.000 2.173 289 C HN 0.712 nan 8.230 nan 0.000 0.485 290 I N 2.181 122.747 120.570 -0.006 0.000 2.500 290 I HA 0.460 4.629 4.170 -0.002 0.000 0.286 290 I C -0.343 175.680 176.117 -0.158 0.000 1.063 290 I CA -0.333 60.924 61.300 -0.072 0.000 1.062 290 I CB 1.267 39.311 38.000 0.073 0.000 1.223 290 I HN 0.536 nan 8.210 nan 0.000 0.435 291 R N 6.029 126.408 120.500 -0.202 0.000 2.393 291 R HA 0.707 5.046 4.340 -0.002 0.000 0.315 291 R C -1.270 174.876 176.300 -0.257 0.000 0.952 291 R CA -0.398 55.579 56.100 -0.205 0.000 0.842 291 R CB 1.681 31.880 30.300 -0.167 0.000 1.163 291 R HN 0.501 nan 8.270 nan 0.000 0.450 292 I N 2.190 122.600 120.570 -0.267 0.000 2.382 292 I HA 0.317 4.486 4.170 -0.002 0.000 0.286 292 I C -0.402 175.388 176.117 -0.545 0.000 1.002 292 I CA -0.367 60.633 61.300 -0.500 0.000 1.135 292 I CB 2.255 39.908 38.000 -0.579 0.000 1.288 292 I HN 0.444 nan 8.210 nan 0.000 0.448 293 T N 5.063 119.286 114.554 -0.553 0.000 2.772 293 T HA 0.334 4.683 4.350 -0.002 0.000 0.288 293 T C -0.753 173.641 174.700 -0.510 0.000 0.994 293 T CA -0.423 61.445 62.100 -0.386 0.000 0.951 293 T CB 0.542 69.275 68.868 -0.225 0.000 0.933 293 T HN 0.331 nan 8.240 nan 0.000 0.447 294 W N 3.590 124.602 121.300 -0.480 0.000 2.361 294 W HA 0.527 5.186 4.660 -0.002 0.000 0.309 294 W C 0.521 176.696 176.519 -0.574 0.000 1.122 294 W CA -0.716 56.292 57.345 -0.562 0.000 1.208 294 W CB 1.112 30.077 29.460 -0.825 0.000 1.246 294 W HN 0.695 nan 8.180 nan 0.000 0.490 295 S N 2.984 118.643 115.700 -0.069 0.000 2.579 295 S HA 0.791 5.260 4.470 -0.002 0.000 0.272 295 S C -1.553 173.152 174.600 0.175 0.000 1.141 295 S CA -0.852 57.292 58.200 -0.094 0.000 0.843 295 S CB 2.113 65.230 63.200 -0.137 0.000 1.122 295 S HN 0.496 nan 8.310 nan 0.000 0.468 296 W N 0.729 122.059 121.300 0.051 0.000 3.372 296 W HA 0.777 5.437 4.660 -0.001 0.000 0.315 296 W C -1.790 174.785 176.519 0.094 0.000 1.223 296 W CA -0.715 56.689 57.345 0.098 0.000 1.202 296 W CB 0.937 30.570 29.460 0.289 0.000 1.367 296 W HN 0.731 nan 8.180 nan 0.000 0.531 297 N N 2.370 121.241 118.700 0.285 0.000 2.648 297 N HA 0.479 5.218 4.740 -0.002 0.000 0.261 297 N C -1.225 174.409 175.510 0.207 0.000 1.138 297 N CA -0.107 53.051 53.050 0.181 0.000 0.804 297 N CB 1.239 39.764 38.487 0.062 0.000 1.237 297 N HN 0.631 nan 8.380 nan 0.000 0.532 298 T N -1.927 112.808 114.554 0.303 0.000 2.930 298 T HA 0.584 4.933 4.350 -0.002 0.000 0.290 298 T C 1.246 176.061 174.700 0.190 0.000 1.052 298 T CA -0.561 61.682 62.100 0.239 0.000 1.017 298 T CB 1.448 70.516 68.868 0.334 0.000 1.137 298 T HN 0.163 nan 8.240 nan 0.000 0.511 299 G N -0.089 108.793 108.800 0.137 0.000 2.421 299 G HA2 0.125 4.084 3.960 -0.002 0.000 0.217 299 G HA3 0.125 4.084 3.960 -0.002 0.000 0.217 299 G C -0.091 174.875 174.900 0.110 0.000 1.143 299 G CA 0.320 45.482 45.100 0.104 0.000 0.784 299 G HN 0.731 nan 8.290 nan 0.000 0.541 300 D N 0.025 120.507 120.400 0.137 0.000 2.375 300 D HA 0.586 5.225 4.640 -0.002 0.000 0.247 300 D C 0.041 176.421 176.300 0.133 0.000 1.061 300 D CA -0.329 53.740 54.000 0.115 0.000 0.834 300 D CB 1.821 42.679 40.800 0.098 0.000 1.247 300 D HN 0.194 nan 8.370 nan 0.000 0.489 301 A N 3.050 125.903 122.820 0.056 0.000 2.407 301 A HA 0.382 4.700 4.320 -0.002 0.000 0.248 301 A C -1.343 176.108 177.584 -0.222 0.000 1.082 301 A CA -0.757 51.261 52.037 -0.032 0.000 0.785 301 A CB 0.211 19.192 19.000 -0.032 0.000 1.020 301 A HN 0.354 nan 8.150 nan 0.000 0.489 302 P HA -0.076 nan 4.420 nan 0.000 0.216 302 P C 0.198 177.334 177.300 -0.273 0.000 1.150 302 P CA 1.390 64.054 63.100 -0.728 0.000 0.837 302 P CB 0.259 31.175 31.700 -1.307 0.000 0.786 303 E N -1.702 118.362 120.200 -0.226 0.000 2.450 303 E HA 0.452 4.801 4.350 -0.002 0.000 0.272 303 E C -0.772 175.762 176.600 -0.111 0.000 0.967 303 E CA -0.898 55.434 56.400 -0.114 0.000 0.818 303 E CB 2.349 32.003 29.700 -0.076 0.000 1.401 303 E HN -0.219 nan 8.360 nan 0.000 0.450 304 V N -1.943 117.923 119.914 -0.079 0.000 3.046 304 V HA 0.309 4.428 4.120 -0.002 0.000 0.316 304 V C 1.255 177.305 176.094 -0.073 0.000 1.104 304 V CA -0.735 61.519 62.300 -0.077 0.000 1.006 304 V CB 1.727 33.519 31.823 -0.052 0.000 1.058 304 V HN 0.748 nan 8.190 nan 0.000 0.440 305 Q N 0.655 120.411 119.800 -0.073 0.000 2.217 305 Q HA -0.203 4.136 4.340 -0.002 0.000 0.209 305 Q C 1.875 177.850 176.000 -0.041 0.000 0.988 305 Q CA 2.892 58.659 55.803 -0.060 0.000 0.878 305 Q CB -0.102 28.605 28.738 -0.052 0.000 0.909 305 Q HN 1.128 nan 8.270 nan 0.000 0.424 306 T N -3.441 111.093 114.554 -0.034 0.000 3.035 306 T HA 0.012 4.361 4.350 -0.002 0.000 0.259 306 T C 1.828 176.515 174.700 -0.022 0.000 1.078 306 T CA 0.759 62.844 62.100 -0.024 0.000 1.132 306 T CB -0.012 68.845 68.868 -0.020 0.000 0.900 306 T HN 0.290 nan 8.240 nan 0.000 0.480 307 S N 1.565 117.250 115.700 -0.025 0.000 2.456 307 S HA 0.507 4.976 4.470 -0.002 0.000 0.224 307 S C 1.250 175.843 174.600 -0.013 0.000 1.035 307 S CA -0.028 58.161 58.200 -0.019 0.000 0.940 307 S CB -0.581 62.606 63.200 -0.020 0.000 0.799 307 S HN 0.739 nan 8.310 nan 0.000 0.508 308 A N 1.939 124.745 122.820 -0.023 0.000 2.520 308 A HA 0.506 4.825 4.320 -0.002 0.000 0.245 308 A C 1.192 178.773 177.584 -0.004 0.000 1.072 308 A CA 0.368 52.395 52.037 -0.016 0.000 0.761 308 A CB 0.083 19.049 19.000 -0.057 0.000 1.004 308 A HN 0.660 nan 8.150 nan 0.000 0.499 309 T N -0.931 113.634 114.554 0.019 0.000 3.400 309 T HA 0.358 4.707 4.350 -0.002 0.000 0.228 309 T C 0.420 175.136 174.700 0.027 0.000 0.992 309 T CA 0.800 62.911 62.100 0.018 0.000 1.222 309 T CB 0.143 69.021 68.868 0.016 0.000 1.236 309 T HN 0.631 nan 8.240 nan 0.000 0.357 310 T N 2.630 117.219 114.554 0.057 0.000 2.921 310 T HA 0.625 4.974 4.350 -0.002 0.000 0.297 310 T C -1.595 173.180 174.700 0.125 0.000 1.013 310 T CA -0.600 61.542 62.100 0.070 0.000 0.990 310 T CB 2.184 71.094 68.868 0.070 0.000 1.023 310 T HN 0.409 nan 8.240 nan 0.000 0.447 311 L N 4.720 125.966 121.223 0.039 0.000 2.295 311 L HA 0.600 4.939 4.340 -0.002 0.000 0.288 311 L C -1.051 175.902 176.870 0.137 0.000 1.079 311 L CA -0.036 54.795 54.840 -0.015 0.000 0.830 311 L CB -0.136 41.656 42.059 -0.445 0.000 1.200 311 L HN 0.479 nan 8.230 nan 0.000 0.438 312 V N 4.120 124.205 119.914 0.285 0.000 2.483 312 V HA 0.495 4.614 4.120 -0.002 0.000 0.297 312 V C 0.210 176.471 176.094 0.279 0.000 1.027 312 V CA -0.409 62.035 62.300 0.240 0.000 0.855 312 V CB 1.915 33.840 31.823 0.169 0.000 0.995 312 V HN 0.831 nan 8.190 nan 0.000 0.424 313 T N 1.217 115.907 114.554 0.227 0.000 2.875 313 T HA 0.542 4.891 4.350 -0.002 0.000 0.284 313 T C 0.332 175.146 174.700 0.189 0.000 0.995 313 T CA -0.416 61.815 62.100 0.220 0.000 1.060 313 T CB 1.491 70.426 68.868 0.111 0.000 0.967 313 T HN 0.818 nan 8.240 nan 0.000 0.476 314 S N 2.483 118.289 115.700 0.177 0.000 2.572 314 S HA 0.322 4.791 4.470 -0.002 0.000 0.279 314 S C -2.636 172.005 174.600 0.068 0.000 1.341 314 S CA -1.098 57.150 58.200 0.081 0.000 1.043 314 S CB -0.475 62.834 63.200 0.182 0.000 0.887 314 S HN 0.609 nan 8.310 nan 0.000 0.516 315 P HA 0.208 nan 4.420 nan 0.000 0.267 315 P C -1.002 176.329 177.300 0.052 0.000 1.205 315 P CA -0.070 62.889 63.100 -0.236 0.000 0.765 315 P CB -0.001 31.307 31.700 -0.653 0.000 0.828 316 F N 3.630 123.586 119.950 0.009 0.000 2.444 316 F HA 0.474 5.000 4.527 -0.002 0.000 0.342 316 F C -0.492 175.388 175.800 0.134 0.000 1.121 316 F CA -0.277 57.800 58.000 0.128 0.000 0.997 316 F CB 1.124 40.252 39.000 0.213 0.000 1.130 316 F HN 0.090 nan 8.300 nan 0.000 0.454 317 T N 8.117 122.375 114.554 -0.493 0.000 2.786 317 T HA 0.542 4.891 4.350 -0.002 0.000 0.283 317 T C -0.896 173.404 174.700 -0.666 0.000 0.992 317 T CA -0.277 61.553 62.100 -0.450 0.000 0.954 317 T CB 0.391 69.212 68.868 -0.079 0.000 0.934 317 T HN 0.456 nan 8.240 nan 0.000 0.440 318 F N 0.696 120.210 119.950 -0.726 0.000 2.593 318 F HA 0.851 5.377 4.527 -0.002 0.000 0.320 318 F C -1.561 173.995 175.800 -0.408 0.000 1.060 318 F CA -1.754 55.984 58.000 -0.437 0.000 0.940 318 F CB 1.202 40.025 39.000 -0.294 0.000 1.268 318 F HN 0.374 nan 8.300 nan 0.000 0.475 319 Y N 1.501 121.870 120.300 0.114 0.000 2.409 319 Y HA 0.574 5.123 4.550 -0.002 0.000 0.343 319 Y C -0.956 175.059 175.900 0.191 0.000 0.973 319 Y CA -0.966 57.136 58.100 0.005 0.000 1.064 319 Y CB 1.925 40.381 38.460 -0.007 0.000 1.207 319 Y HN 0.689 nan 8.280 nan 0.000 0.452 320 Y N 0.000 120.415 120.300 0.192 0.000 2.571 320 Y HA 0.723 5.272 4.550 -0.002 0.000 0.341 320 Y C -1.358 174.694 175.900 0.253 0.000 1.076 320 Y CA -2.163 56.077 58.100 0.234 0.000 1.029 320 Y CB 0.694 39.176 38.460 0.038 0.000 1.308 320 Y HN 0.438 nan 8.280 nan 0.000 0.461 321 I N 4.752 125.673 120.570 0.585 0.000 2.533 321 I HA 0.238 4.407 4.170 -0.002 0.000 0.284 321 I C 0.478 176.830 176.117 0.392 0.000 1.109 321 I CA -0.204 61.291 61.300 0.326 0.000 1.412 321 I CB 0.463 38.553 38.000 0.151 0.000 1.396 321 I HN 0.711 nan 8.210 nan 0.000 0.543 322 R N 4.371 124.984 120.500 0.188 0.000 2.459 322 R HA 0.439 4.778 4.340 -0.002 0.000 0.281 322 R C -0.366 175.983 176.300 0.082 0.000 1.050 322 R CA -0.800 55.387 56.100 0.146 0.000 1.055 322 R CB 1.011 31.306 30.300 -0.008 0.000 1.045 322 R HN 0.432 nan 8.270 nan 0.000 0.495 323 E N 1.270 121.499 120.200 0.048 0.000 2.373 323 E HA 0.043 4.392 4.350 -0.002 0.000 0.263 323 E C -0.737 175.847 176.600 -0.027 0.000 1.073 323 E CA -0.231 56.183 56.400 0.023 0.000 0.894 323 E CB 0.721 30.409 29.700 -0.021 0.000 1.008 323 E HN 0.460 nan 8.360 nan 0.000 0.420 324 D N 2.483 122.883 120.400 -0.001 0.000 2.399 324 D HA 0.048 4.687 4.640 -0.002 0.000 0.241 324 D C -0.370 175.911 176.300 -0.033 0.000 1.133 324 D CA 0.152 54.141 54.000 -0.018 0.000 0.890 324 D CB 0.459 41.262 40.800 0.005 0.000 1.201 324 D HN 0.417 nan 8.370 nan 0.000 0.432 325 D N 0.000 120.371 120.400 -0.048 0.000 6.856 325 D HA 0.000 4.639 4.640 -0.002 0.000 0.175 325 D CA 0.000 53.972 54.000 -0.047 0.000 0.868 325 D CB 0.000 40.764 40.800 -0.059 0.000 0.688 325 D HN 0.000 nan 8.370 nan 0.000 0.683