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 2i7s_1_A DATA FIRST_RESID 1 DATA SEQUENCE AQcSVDIQGN DQMQFNTNAI TVDKScKQFT VNLSHPGNLP KNVMGHNWVL DATA SEQUENCE STAADMQGVV TDGMASGLDK DYLKPDDSRV IAQTKLIGSG EKDSVTFDVS DATA SEQUENCE KLKEGEQYMF FCTFPGHSAL MKGHLTLK 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.555 177.584 -0.049 0.000 1.274 1 A CA 0.000 52.015 52.037 -0.037 0.000 0.836 1 A CB 0.000 18.985 19.000 -0.026 0.000 0.831 2 Q N 0.032 119.810 119.800 -0.036 0.000 2.406 2 Q HA 0.559 4.899 4.340 -0.000 0.000 0.242 2 Q C -0.825 175.164 176.000 -0.019 0.000 1.036 2 Q CA 0.125 55.904 55.803 -0.042 0.000 0.904 2 Q CB 0.286 29.012 28.738 -0.021 0.000 1.244 2 Q HN 0.719 nan 8.270 nan 0.000 0.478 3 c N 2.722 121.275 118.600 -0.078 0.000 3.025 3 c HA 0.587 5.157 4.570 -0.000 0.000 0.240 3 c C -0.633 173.169 174.090 -0.479 0.000 2.061 3 c CA -0.484 55.794 56.329 -0.085 0.000 1.571 3 c CB -1.102 41.367 42.510 -0.067 0.000 3.075 3 c HN 0.782 nan 8.230 nan 0.000 0.479 4 S N -0.454 114.944 115.700 -0.502 0.000 2.596 4 S HA 0.803 5.273 4.470 -0.000 0.000 0.270 4 S C -1.334 172.973 174.600 -0.489 0.000 1.155 4 S CA -0.705 57.033 58.200 -0.769 0.000 0.827 4 S CB 1.989 64.908 63.200 -0.468 0.000 1.130 4 S HN 0.171 nan 8.310 nan 0.000 0.467 5 V N 0.733 120.356 119.914 -0.485 0.000 2.888 5 V HA 0.526 4.646 4.120 -0.000 0.000 0.309 5 V C -1.995 173.930 176.094 -0.280 0.000 1.114 5 V CA -0.699 61.453 62.300 -0.247 0.000 0.940 5 V CB 2.173 33.941 31.823 -0.091 0.000 1.021 5 V HN 0.967 nan 8.190 nan 0.000 0.426 6 D N 6.429 126.715 120.400 -0.191 0.000 2.317 6 D HA 0.473 5.113 4.640 -0.000 0.000 0.234 6 D C -0.393 175.820 176.300 -0.145 0.000 1.112 6 D CA 0.015 53.916 54.000 -0.164 0.000 0.840 6 D CB 1.401 42.138 40.800 -0.105 0.000 1.078 6 D HN 0.308 nan 8.370 nan 0.000 0.486 7 I N 1.892 122.357 120.570 -0.175 0.000 2.441 7 I HA 0.246 4.416 4.170 -0.000 0.000 0.295 7 I C 0.314 176.430 176.117 -0.002 0.000 0.994 7 I CA -0.705 60.518 61.300 -0.129 0.000 1.144 7 I CB 1.596 39.419 38.000 -0.296 0.000 1.314 7 I HN 0.121 nan 8.210 nan 0.000 0.445 8 Q N 3.202 123.050 119.800 0.079 0.000 2.306 8 Q HA 0.707 5.047 4.340 -0.000 0.000 0.265 8 Q C 0.000 176.114 176.000 0.189 0.000 1.022 8 Q CA -0.785 55.087 55.803 0.114 0.000 0.853 8 Q CB 2.691 31.471 28.738 0.070 0.000 1.327 8 Q HN 0.835 nan 8.270 nan 0.000 0.449 9 G N 1.621 110.457 108.800 0.059 0.000 2.478 9 G HA2 0.437 4.397 3.960 -0.000 0.000 0.317 9 G HA3 0.437 4.397 3.960 -0.000 0.000 0.317 9 G C -0.788 173.920 174.900 -0.321 0.000 1.259 9 G CA -0.448 44.458 45.100 -0.324 0.000 0.933 9 G HN 0.631 nan 8.290 nan 0.000 0.478 10 N N 0.475 119.027 118.700 -0.247 0.000 2.725 10 N HA 0.289 5.029 4.740 -0.000 0.000 0.312 10 N C 0.048 175.555 175.510 -0.005 0.000 1.295 10 N CA -0.955 52.038 53.050 -0.095 0.000 0.914 10 N CB 0.959 39.428 38.487 -0.030 0.000 1.177 10 N HN 0.140 nan 8.380 nan 0.000 0.601 11 D N -0.893 119.543 120.400 0.060 0.000 2.363 11 D HA -0.027 4.613 4.640 -0.000 0.000 0.226 11 D C 0.402 176.700 176.300 -0.004 0.000 1.020 11 D CA 0.785 54.827 54.000 0.069 0.000 0.892 11 D CB 0.013 40.861 40.800 0.079 0.000 0.900 11 D HN 0.554 nan 8.370 nan 0.000 0.531 12 Q N -0.407 119.372 119.800 -0.035 0.000 2.280 12 Q HA 0.220 4.560 4.340 -0.000 0.000 0.201 12 Q C 0.487 176.413 176.000 -0.123 0.000 0.890 12 Q CA -0.261 55.505 55.803 -0.061 0.000 0.947 12 Q CB 0.525 29.237 28.738 -0.043 0.000 1.081 12 Q HN 0.119 nan 8.270 nan 0.000 0.502 13 M N 1.249 120.741 119.600 -0.179 0.000 2.503 13 M HA -0.211 4.269 4.480 -0.000 0.000 0.208 13 M C -1.496 174.600 176.300 -0.340 0.000 0.434 13 M CA 0.658 55.754 55.300 -0.340 0.000 0.551 13 M CB -0.399 31.956 32.600 -0.409 0.000 2.025 13 M HN 0.148 nan 8.290 nan 0.000 0.827 14 Q N 0.109 119.721 119.800 -0.314 0.000 2.394 14 Q HA 0.536 4.876 4.340 -0.000 0.000 0.273 14 Q C -0.849 175.003 176.000 -0.246 0.000 1.089 14 Q CA -0.547 55.117 55.803 -0.232 0.000 0.812 14 Q CB 1.754 30.441 28.738 -0.086 0.000 1.353 14 Q HN 0.258 nan 8.270 nan 0.000 0.438 15 F N 2.155 122.065 119.950 -0.068 0.000 2.380 15 F HA 0.098 4.624 4.527 -0.000 0.000 0.325 15 F C 1.747 177.563 175.800 0.028 0.000 1.136 15 F CA -0.608 57.394 58.000 0.003 0.000 1.171 15 F CB 0.521 39.620 39.000 0.164 0.000 1.230 15 F HN 0.528 nan 8.300 nan 0.000 0.554 16 N N -0.705 118.143 118.700 0.248 0.000 2.398 16 N HA -0.013 4.727 4.740 -0.000 0.000 0.188 16 N C -0.440 175.156 175.510 0.143 0.000 1.122 16 N CA 0.304 53.438 53.050 0.140 0.000 0.866 16 N CB -0.133 38.407 38.487 0.088 0.000 0.970 16 N HN 0.469 nan 8.380 nan 0.000 0.462 17 T N -0.228 114.448 114.554 0.203 0.000 2.923 17 T HA 0.352 4.702 4.350 -0.000 0.000 0.311 17 T C -0.178 174.726 174.700 0.339 0.000 1.183 17 T CA -0.812 61.411 62.100 0.205 0.000 1.020 17 T CB 1.812 70.763 68.868 0.139 0.000 1.165 17 T HN 0.013 nan 8.240 nan 0.000 0.482 18 N N 0.459 119.339 118.700 0.299 0.000 2.200 18 N HA 0.428 5.168 4.740 -0.000 0.000 0.224 18 N C -0.466 175.244 175.510 0.334 0.000 1.179 18 N CA -0.071 53.164 53.050 0.308 0.000 0.877 18 N CB 1.399 39.986 38.487 0.167 0.000 1.072 18 N HN 0.749 nan 8.380 nan 0.000 0.519 19 A N 0.884 123.938 122.820 0.390 0.000 2.488 19 A HA 0.673 4.993 4.320 -0.000 0.000 0.295 19 A C -1.070 176.700 177.584 0.310 0.000 1.045 19 A CA -0.461 51.796 52.037 0.367 0.000 0.703 19 A CB 1.218 20.349 19.000 0.218 0.000 1.271 19 A HN 0.073 nan 8.150 nan 0.000 0.400 20 I N 2.206 122.974 120.570 0.329 0.000 2.465 20 I HA 0.473 4.643 4.170 -0.000 0.000 0.291 20 I C 0.143 176.313 176.117 0.090 0.000 1.014 20 I CA -0.504 60.890 61.300 0.156 0.000 1.093 20 I CB 2.651 40.693 38.000 0.069 0.000 1.267 20 I HN 0.729 nan 8.210 nan 0.000 0.431 21 T N 3.109 117.684 114.554 0.035 0.000 2.794 21 T HA 0.628 4.978 4.350 -0.000 0.000 0.280 21 T C -0.374 174.244 174.700 -0.138 0.000 0.987 21 T CA -0.759 61.330 62.100 -0.018 0.000 0.993 21 T CB 1.640 70.519 68.868 0.018 0.000 0.939 21 T HN 0.168 nan 8.240 nan 0.000 0.449 22 V N 3.141 122.916 119.914 -0.231 0.000 2.407 22 V HA 0.306 4.426 4.120 -0.000 0.000 0.278 22 V C 0.303 176.335 176.094 -0.104 0.000 1.037 22 V CA -0.787 61.308 62.300 -0.340 0.000 0.900 22 V CB 1.156 32.700 31.823 -0.465 0.000 0.983 22 V HN 1.007 nan 8.190 nan 0.000 0.459 23 D N 4.488 124.875 120.400 -0.021 0.000 2.348 23 D HA 0.068 4.708 4.640 -0.000 0.000 0.253 23 D C 1.020 177.317 176.300 -0.005 0.000 1.161 23 D CA -0.178 53.824 54.000 0.003 0.000 0.876 23 D CB 1.123 41.939 40.800 0.026 0.000 1.160 23 D HN 0.321 nan 8.370 nan 0.000 0.459 24 K N 1.866 122.264 120.400 -0.004 0.000 2.442 24 K HA -0.094 4.226 4.320 -0.000 0.000 0.198 24 K C 1.191 177.792 176.600 0.001 0.000 1.044 24 K CA 0.623 56.909 56.287 -0.001 0.000 0.948 24 K CB -0.225 32.279 32.500 0.006 0.000 0.762 24 K HN 0.530 nan 8.250 nan 0.000 0.472 25 S N -0.985 114.717 115.700 0.003 0.000 2.605 25 S HA 0.050 4.520 4.470 -0.000 0.000 0.217 25 S C 0.736 175.335 174.600 -0.001 0.000 0.958 25 S CA -0.641 57.560 58.200 0.002 0.000 0.919 25 S CB -0.548 62.653 63.200 0.002 0.000 0.780 25 S HN 0.082 nan 8.310 nan 0.000 0.507 26 c N 2.246 120.847 118.600 0.002 0.000 2.435 26 c HA 0.444 5.014 4.570 -0.000 0.000 0.375 26 c C 1.702 175.781 174.090 -0.019 0.000 1.281 26 c CA -0.642 55.685 56.329 -0.002 0.000 1.963 26 c CB 0.821 43.350 42.510 0.032 0.000 2.490 26 c HN 0.676 nan 8.230 nan 0.000 0.557 27 K N 1.146 121.529 120.400 -0.029 0.000 2.186 27 K HA 0.027 4.347 4.320 -0.000 0.000 0.202 27 K C 0.514 177.080 176.600 -0.057 0.000 1.052 27 K CA 1.215 57.483 56.287 -0.032 0.000 0.965 27 K CB 0.207 32.691 32.500 -0.026 0.000 0.746 27 K HN 0.754 nan 8.250 nan 0.000 0.457 28 Q N -0.704 119.045 119.800 -0.085 0.000 2.423 28 Q HA 0.327 4.667 4.340 -0.000 0.000 0.278 28 Q C -1.752 174.138 176.000 -0.183 0.000 1.097 28 Q CA -0.905 54.805 55.803 -0.154 0.000 0.809 28 Q CB 2.215 30.873 28.738 -0.132 0.000 1.391 28 Q HN 0.022 nan 8.270 nan 0.000 0.428 29 F N 0.283 119.881 119.950 -0.587 0.000 2.540 29 F HA 0.520 5.047 4.527 0.000 0.000 0.317 29 F C -0.990 174.499 175.800 -0.518 0.000 1.104 29 F CA -0.221 57.427 58.000 -0.587 0.000 0.913 29 F CB 2.116 40.676 39.000 -0.734 0.000 1.170 29 F HN 0.330 nan 8.300 nan 0.000 0.450 30 T N 5.140 119.116 114.554 -0.964 0.000 2.841 30 T HA 0.571 4.921 4.350 -0.000 0.000 0.283 30 T C -1.174 173.061 174.700 -0.775 0.000 1.000 30 T CA -0.560 61.156 62.100 -0.640 0.000 0.977 30 T CB 1.673 70.277 68.868 -0.439 0.000 0.979 30 T HN 0.336 nan 8.240 nan 0.000 0.446 31 V N 4.657 124.244 119.914 -0.544 0.000 2.384 31 V HA 0.393 4.513 4.120 -0.000 0.000 0.287 31 V C -0.245 175.585 176.094 -0.440 0.000 1.020 31 V CA -1.028 60.886 62.300 -0.643 0.000 0.850 31 V CB 1.363 32.495 31.823 -1.150 0.000 0.987 31 V HN 0.776 nan 8.190 nan 0.000 0.436 32 N N 4.755 123.236 118.700 -0.365 0.000 2.485 32 N HA 0.368 5.108 4.740 -0.000 0.000 0.243 32 N C -0.773 174.626 175.510 -0.184 0.000 0.987 32 N CA -0.411 52.504 53.050 -0.224 0.000 0.940 32 N CB 2.142 40.522 38.487 -0.179 0.000 1.122 32 N HN 0.496 nan 8.380 nan 0.000 0.509 33 L N 2.298 123.453 121.223 -0.113 0.000 2.307 33 L HA 0.449 4.789 4.340 -0.000 0.000 0.282 33 L C 0.167 177.067 176.870 0.050 0.000 1.051 33 L CA -0.102 54.728 54.840 -0.017 0.000 0.804 33 L CB 0.972 43.075 42.059 0.073 0.000 1.197 33 L HN 0.528 nan 8.230 nan 0.000 0.431 34 S N 2.694 118.445 115.700 0.085 0.000 2.632 34 S HA 0.551 5.021 4.470 -0.000 0.000 0.289 34 S C -0.952 173.771 174.600 0.205 0.000 1.115 34 S CA -0.703 57.571 58.200 0.123 0.000 0.889 34 S CB 1.524 64.769 63.200 0.076 0.000 1.116 34 S HN 0.746 nan 8.310 nan 0.000 0.486 35 H N 2.123 121.256 119.070 0.105 0.000 2.854 35 H HA 0.526 5.082 4.556 -0.000 0.000 0.275 35 H C -2.975 172.401 175.328 0.080 0.000 1.198 35 H CA -1.975 54.151 56.048 0.129 0.000 1.489 35 H CB 1.144 30.989 29.762 0.138 0.000 1.519 35 H HN 0.496 nan 8.280 nan 0.000 0.503 36 P HA 0.427 nan 4.420 nan 0.000 0.274 36 P C 0.259 177.714 177.300 0.259 0.000 1.246 36 P CA 0.438 63.655 63.100 0.195 0.000 0.795 36 P CB 1.424 33.191 31.700 0.113 0.000 1.006 37 G N 1.029 109.916 108.800 0.145 0.000 2.525 37 G HA2 -0.127 3.832 3.960 -0.000 0.000 0.685 37 G HA3 -0.127 3.832 3.960 -0.000 0.000 0.685 37 G C -0.207 174.727 174.900 0.057 0.000 1.290 37 G CA -0.330 44.850 45.100 0.133 0.000 0.915 37 G HN 0.584 nan 8.290 nan 0.000 0.548 38 N N -0.762 117.954 118.700 0.028 0.000 2.160 38 N HA 0.152 4.891 4.740 -0.000 0.000 0.226 38 N C 0.433 175.912 175.510 -0.051 0.000 1.256 38 N CA -0.091 52.946 53.050 -0.023 0.000 0.890 38 N CB 1.079 39.563 38.487 -0.006 0.000 1.116 38 N HN 0.482 nan 8.380 nan 0.000 0.517 39 L N 2.597 123.791 121.223 -0.048 0.000 2.350 39 L HA 0.434 4.774 4.340 -0.000 0.000 0.275 39 L C -1.995 174.786 176.870 -0.148 0.000 1.099 39 L CA -1.606 53.198 54.840 -0.060 0.000 0.808 39 L CB 1.178 43.229 42.059 -0.013 0.000 1.149 39 L HN -0.149 nan 8.230 nan 0.000 0.442 40 P HA 0.132 nan 4.420 nan 0.000 0.279 40 P C -0.504 176.744 177.300 -0.087 0.000 1.276 40 P CA -0.687 62.350 63.100 -0.106 0.000 0.801 40 P CB 0.692 32.365 31.700 -0.045 0.000 1.127 41 K N 0.640 121.012 120.400 -0.047 0.000 2.365 41 K HA -0.078 4.242 4.320 -0.000 0.000 0.199 41 K C 1.155 177.833 176.600 0.130 0.000 1.045 41 K CA 1.084 57.376 56.287 0.008 0.000 0.962 41 K CB -0.659 31.876 32.500 0.058 0.000 0.759 41 K HN 0.277 nan 8.250 nan 0.000 0.469 42 N N 1.681 120.464 118.700 0.138 0.000 2.457 42 N HA -0.101 4.638 4.740 -0.000 0.000 0.180 42 N C 1.571 177.283 175.510 0.336 0.000 1.050 42 N CA 1.387 54.592 53.050 0.259 0.000 0.906 42 N CB 0.233 38.810 38.487 0.149 0.000 0.968 42 N HN 0.331 nan 8.380 nan 0.000 0.445 43 V N -4.706 115.290 119.914 0.137 0.000 3.548 43 V HA 0.428 4.548 4.120 -0.000 0.000 0.279 43 V C 0.940 176.908 176.094 -0.209 0.000 1.446 43 V CA -0.047 62.310 62.300 0.094 0.000 1.023 43 V CB 0.149 32.013 31.823 0.067 0.000 0.820 43 V HN 0.112 nan 8.190 nan 0.000 0.438 44 M N 2.333 121.715 119.600 -0.364 0.000 4.045 44 M HA 0.636 5.116 4.480 -0.000 0.000 0.498 44 M C 0.322 176.271 176.300 -0.585 0.000 1.896 44 M CA -0.471 54.558 55.300 -0.452 0.000 0.626 44 M CB 0.163 32.675 32.600 -0.147 0.000 1.458 44 M HN 0.334 nan 8.290 nan 0.000 0.556 45 G N 0.564 108.922 108.800 -0.736 0.000 2.483 45 G HA2 0.452 4.412 3.960 -0.000 0.000 0.248 45 G HA3 0.452 4.412 3.960 -0.000 0.000 0.248 45 G C -0.900 173.825 174.900 -0.291 0.000 1.248 45 G CA -0.038 44.894 45.100 -0.281 0.000 0.838 45 G HN 0.580 nan 8.290 nan 0.000 0.566 46 H N 0.517 119.710 119.070 0.204 0.000 2.679 46 H HA 0.358 4.914 4.556 -0.000 0.000 0.360 46 H C -0.196 175.296 175.328 0.274 0.000 1.105 46 H CA -0.865 55.307 56.048 0.206 0.000 1.196 46 H CB 2.235 32.055 29.762 0.097 0.000 1.636 46 H HN 0.697 nan 8.280 nan 0.000 0.531 47 N N 0.486 119.452 118.700 0.444 0.000 2.577 47 N HA 0.283 5.023 4.740 -0.000 0.000 0.285 47 N C -1.468 174.346 175.510 0.506 0.000 1.309 47 N CA -0.986 52.303 53.050 0.397 0.000 0.798 47 N CB 1.770 40.435 38.487 0.297 0.000 1.463 47 N HN 0.610 nan 8.380 nan 0.000 0.518 48 W N 0.766 122.189 121.300 0.204 0.000 2.554 48 W HA 0.682 5.341 4.660 -0.000 0.000 0.324 48 W C -1.942 174.555 176.519 -0.037 0.000 1.018 48 W CA -0.532 56.878 57.345 0.108 0.000 1.243 48 W CB 1.096 30.545 29.460 -0.018 0.000 1.345 48 W HN 0.353 nan 8.180 nan 0.000 0.441 49 V N 7.456 126.993 119.914 -0.628 0.000 2.656 49 V HA 0.517 4.637 4.120 -0.000 0.000 0.307 49 V C -1.094 174.218 176.094 -1.303 0.000 1.051 49 V CA -1.029 60.806 62.300 -0.775 0.000 0.893 49 V CB 1.570 32.997 31.823 -0.659 0.000 0.999 49 V HN 0.405 nan 8.190 nan 0.000 0.426 50 L N 4.649 125.349 121.223 -0.873 0.000 2.362 50 L HA 0.926 5.266 4.340 -0.000 0.000 0.275 50 L C -0.054 176.651 176.870 -0.274 0.000 0.998 50 L CA 0.480 54.914 54.840 -0.677 0.000 0.820 50 L CB 1.915 43.587 42.059 -0.646 0.000 1.270 50 L HN 0.937 nan 8.230 nan 0.000 0.415 51 S N 1.118 116.808 115.700 -0.017 0.000 2.671 51 S HA 0.700 5.170 4.470 -0.000 0.000 0.277 51 S C -0.357 174.394 174.600 0.251 0.000 1.165 51 S CA -0.164 58.131 58.200 0.158 0.000 0.822 51 S CB 1.047 64.393 63.200 0.242 0.000 1.150 51 S HN 0.887 nan 8.310 nan 0.000 0.479 52 T N -0.913 113.743 114.554 0.170 0.000 2.855 52 T HA 0.516 4.866 4.350 -0.000 0.000 0.314 52 T C 1.637 176.318 174.700 -0.032 0.000 1.077 52 T CA -0.135 61.933 62.100 -0.053 0.000 1.095 52 T CB 0.332 69.101 68.868 -0.164 0.000 0.987 52 T HN 1.383 nan 8.240 nan 0.000 0.546 53 A N 1.936 124.701 122.820 -0.092 0.000 1.972 53 A HA 0.157 4.477 4.320 -0.000 0.000 0.219 53 A C 2.650 180.183 177.584 -0.086 0.000 1.169 53 A CA 1.701 53.691 52.037 -0.078 0.000 0.635 53 A CB -1.454 17.506 19.000 -0.067 0.000 0.810 53 A HN 1.278 nan 8.150 nan 0.000 0.446 54 A N -0.515 122.255 122.820 -0.083 0.000 1.972 54 A HA -0.135 4.185 4.320 -0.000 0.000 0.219 54 A C 1.628 179.174 177.584 -0.064 0.000 1.169 54 A CA 1.760 53.755 52.037 -0.071 0.000 0.635 54 A CB -0.327 18.635 19.000 -0.064 0.000 0.810 54 A HN 0.425 nan 8.150 nan 0.000 0.446 55 D N -1.288 119.083 120.400 -0.047 0.000 2.354 55 D HA 0.026 4.666 4.640 -0.000 0.000 0.209 55 D C 1.698 177.959 176.300 -0.065 0.000 1.015 55 D CA 0.438 54.419 54.000 -0.031 0.000 0.867 55 D CB -0.076 40.734 40.800 0.016 0.000 0.933 55 D HN 0.556 nan 8.370 nan 0.000 0.520 56 M N 0.450 119.969 119.600 -0.135 0.000 2.082 56 M HA -0.291 4.189 4.480 -0.000 0.000 0.258 56 M C 2.095 178.143 176.300 -0.419 0.000 1.069 56 M CA 1.703 56.758 55.300 -0.408 0.000 1.102 56 M CB 0.034 32.288 32.600 -0.577 0.000 1.336 56 M HN -0.115 nan 8.290 nan 0.000 0.404 57 Q N -0.624 119.015 119.800 -0.268 0.000 2.119 57 Q HA -0.113 4.227 4.340 -0.000 0.000 0.201 57 Q C 1.877 177.791 176.000 -0.143 0.000 0.972 57 Q CA 1.675 57.350 55.803 -0.213 0.000 0.847 57 Q CB -0.308 28.340 28.738 -0.151 0.000 0.903 57 Q HN 0.715 nan 8.270 nan 0.000 0.433 58 G N -0.049 108.691 108.800 -0.100 0.000 2.402 58 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.216 58 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.216 58 G C 1.413 176.295 174.900 -0.031 0.000 1.162 58 G CA 0.834 45.901 45.100 -0.054 0.000 0.777 58 G HN 0.276 nan 8.290 nan 0.000 0.539 59 V N 0.663 120.566 119.914 -0.018 0.000 2.287 59 V HA -0.198 3.922 4.120 -0.000 0.000 0.248 59 V C 3.022 179.146 176.094 0.051 0.000 1.053 59 V CA 1.625 63.960 62.300 0.057 0.000 1.027 59 V CB -0.568 31.362 31.823 0.177 0.000 0.646 59 V HN 0.240 nan 8.190 nan 0.000 0.447 60 V N -0.286 119.596 119.914 -0.053 0.000 2.295 60 V HA -0.264 3.856 4.120 -0.000 0.000 0.246 60 V C 2.563 178.639 176.094 -0.031 0.000 1.049 60 V CA 2.657 64.928 62.300 -0.048 0.000 1.024 60 V CB -0.897 30.816 31.823 -0.183 0.000 0.648 60 V HN 0.613 nan 8.190 nan 0.000 0.447 61 T N -0.521 114.004 114.554 -0.050 0.000 2.777 61 T HA -0.161 4.189 4.350 -0.000 0.000 0.266 61 T C 1.635 176.330 174.700 -0.009 0.000 1.040 61 T CA 1.574 63.652 62.100 -0.036 0.000 1.141 61 T CB -0.346 68.496 68.868 -0.044 0.000 0.868 61 T HN 0.457 nan 8.240 nan 0.000 0.444 62 D N 0.820 121.222 120.400 0.004 0.000 2.178 62 D HA 0.006 4.646 4.640 -0.000 0.000 0.202 62 D C 2.296 178.622 176.300 0.043 0.000 0.974 62 D CA 0.920 54.932 54.000 0.020 0.000 0.841 62 D CB -0.686 40.127 40.800 0.021 0.000 0.953 62 D HN 0.465 nan 8.370 nan 0.000 0.478 63 G N 1.194 110.032 108.800 0.064 0.000 2.421 63 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.216 63 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.216 63 G C 1.581 176.570 174.900 0.149 0.000 1.171 63 G CA 0.906 46.074 45.100 0.113 0.000 0.775 63 G HN 0.267 nan 8.290 nan 0.000 0.543 64 M N 0.997 120.640 119.600 0.071 0.000 2.108 64 M HA 0.031 4.511 4.480 -0.000 0.000 0.261 64 M C 2.579 178.946 176.300 0.111 0.000 1.066 64 M CA 1.982 57.315 55.300 0.056 0.000 1.107 64 M CB -0.098 32.462 32.600 -0.066 0.000 1.356 64 M HN 0.236 nan 8.290 nan 0.000 0.406 65 A N -0.756 122.097 122.820 0.055 0.000 2.119 65 A HA -0.034 4.286 4.320 -0.000 0.000 0.217 65 A C 2.037 179.638 177.584 0.029 0.000 1.153 65 A CA 1.602 53.659 52.037 0.034 0.000 0.692 65 A CB -0.600 18.409 19.000 0.013 0.000 0.799 65 A HN 0.620 nan 8.150 nan 0.000 0.458 66 S N -0.987 114.737 115.700 0.040 0.000 2.436 66 S HA 0.364 4.834 4.470 -0.000 0.000 0.228 66 S C 1.207 175.762 174.600 -0.076 0.000 1.014 66 S CA 0.745 58.943 58.200 -0.003 0.000 0.950 66 S CB -0.427 62.780 63.200 0.013 0.000 0.784 66 S HN 1.646 nan 8.310 nan 0.000 0.504 67 G N 0.952 109.694 108.800 -0.097 0.000 2.795 67 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.664 67 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.664 67 G C 0.155 174.500 174.900 -0.925 0.000 1.381 67 G CA -0.223 44.649 45.100 -0.380 0.000 0.853 67 G HN 0.296 nan 8.290 nan 0.000 0.545 68 L N 0.576 121.160 121.223 -1.066 0.000 2.042 68 L HA -0.019 4.321 4.340 -0.000 0.000 0.210 68 L C 2.712 179.331 176.870 -0.419 0.000 1.076 68 L CA 3.217 57.509 54.840 -0.914 0.000 0.749 68 L CB -0.616 41.219 42.059 -0.374 0.000 0.893 68 L HN 0.840 nan 8.230 nan 0.000 0.432 69 D N -0.971 119.265 120.400 -0.275 0.000 2.310 69 D HA -0.209 4.431 4.640 -0.000 0.000 0.212 69 D C 1.238 177.463 176.300 -0.124 0.000 0.965 69 D CA 1.076 54.988 54.000 -0.147 0.000 0.879 69 D CB -0.299 40.440 40.800 -0.102 0.000 0.921 69 D HN 0.404 nan 8.370 nan 0.000 0.510 70 K N 0.122 120.425 120.400 -0.162 0.000 2.593 70 K HA 0.085 4.405 4.320 -0.000 0.000 0.208 70 K C -0.596 175.958 176.600 -0.077 0.000 1.051 70 K CA -0.236 55.995 56.287 -0.093 0.000 1.111 70 K CB 0.620 33.080 32.500 -0.067 0.000 0.849 70 K HN -0.224 nan 8.250 nan 0.000 0.479 71 D N -0.019 120.313 120.400 -0.114 0.000 2.911 71 D HA -0.221 4.419 4.640 -0.000 0.000 0.227 71 D C -0.884 175.478 176.300 0.103 0.000 1.164 71 D CA 0.888 54.888 54.000 0.001 0.000 0.782 71 D CB -1.454 39.389 40.800 0.071 0.000 1.094 71 D HN 0.373 nan 8.370 nan 0.000 0.425 72 Y N -2.839 117.471 120.300 0.017 0.000 3.491 72 Y HA -0.271 4.280 4.550 0.000 0.000 0.215 72 Y C 0.283 176.201 175.900 0.030 0.000 1.219 72 Y CA 0.597 58.693 58.100 -0.008 0.000 1.485 72 Y CB -1.638 36.798 38.460 -0.040 0.000 1.450 72 Y HN 0.314 nan 8.280 nan 0.000 0.603 73 L N 0.041 121.337 121.223 0.122 0.000 2.410 73 L HA 0.379 4.719 4.340 -0.000 0.000 0.270 73 L C 0.181 177.087 176.870 0.061 0.000 0.983 73 L CA -1.084 53.818 54.840 0.103 0.000 0.822 73 L CB 2.073 44.190 42.059 0.097 0.000 1.285 73 L HN 0.052 nan 8.230 nan 0.000 0.409 74 K N 4.025 124.461 120.400 0.060 0.000 2.416 74 K HA 0.255 4.575 4.320 -0.000 0.000 0.283 74 K C -2.311 174.309 176.600 0.033 0.000 1.037 74 K CA -1.121 55.189 56.287 0.038 0.000 0.995 74 K CB 0.738 33.260 32.500 0.036 0.000 0.938 74 K HN 0.163 nan 8.250 nan 0.000 0.475 75 P HA -0.007 nan 4.420 nan 0.000 0.269 75 P C -1.167 176.146 177.300 0.022 0.000 1.209 75 P CA 0.188 63.301 63.100 0.021 0.000 0.776 75 P CB 0.395 32.102 31.700 0.012 0.000 0.876 76 D N -0.628 119.787 120.400 0.024 0.000 2.708 76 D HA -0.182 4.458 4.640 -0.000 0.000 0.236 76 D C -0.295 176.020 176.300 0.026 0.000 1.146 76 D CA 0.998 55.012 54.000 0.024 0.000 0.662 76 D CB -1.117 39.694 40.800 0.019 0.000 1.059 76 D HN 0.436 nan 8.370 nan 0.000 0.428 77 D N 0.466 120.884 120.400 0.031 0.000 2.374 77 D HA 0.120 4.760 4.640 -0.000 0.000 0.240 77 D C 1.392 177.712 176.300 0.034 0.000 1.229 77 D CA 0.102 54.122 54.000 0.034 0.000 0.895 77 D CB 0.774 41.600 40.800 0.044 0.000 1.046 77 D HN 0.117 nan 8.370 nan 0.000 0.498 78 S N 3.855 119.573 115.700 0.031 0.000 2.469 78 S HA -0.158 4.312 4.470 -0.000 0.000 0.238 78 S C 1.557 176.179 174.600 0.037 0.000 0.998 78 S CA 0.567 58.786 58.200 0.032 0.000 0.957 78 S CB -0.036 63.181 63.200 0.028 0.000 0.764 78 S HN 0.493 nan 8.310 nan 0.000 0.514 79 R N 0.487 121.011 120.500 0.041 0.000 2.236 79 R HA 0.182 4.522 4.340 -0.000 0.000 0.208 79 R C -0.205 176.129 176.300 0.056 0.000 1.036 79 R CA 0.369 56.499 56.100 0.051 0.000 1.001 79 R CB -0.153 30.178 30.300 0.051 0.000 0.896 79 R HN 0.305 nan 8.270 nan 0.000 0.464 80 V N 2.031 121.970 119.914 0.041 0.000 2.368 80 V HA 0.081 4.201 4.120 -0.000 0.000 0.266 80 V C 1.398 177.482 176.094 -0.016 0.000 1.045 80 V CA -0.044 62.264 62.300 0.014 0.000 0.899 80 V CB 1.222 33.055 31.823 0.017 0.000 1.006 80 V HN 0.172 nan 8.190 nan 0.000 0.470 81 I N 3.371 123.901 120.570 -0.067 0.000 2.353 81 I HA 0.141 4.311 4.170 -0.000 0.000 0.248 81 I C 1.108 177.137 176.117 -0.147 0.000 1.119 81 I CA 1.255 62.481 61.300 -0.122 0.000 1.417 81 I CB 0.072 37.928 38.000 -0.241 0.000 1.078 81 I HN 0.708 nan 8.210 nan 0.000 0.421 82 A N 0.795 123.514 122.820 -0.170 0.000 2.589 82 A HA 0.678 4.998 4.320 -0.000 0.000 0.296 82 A C -1.321 176.270 177.584 0.011 0.000 1.062 82 A CA -0.560 51.448 52.037 -0.048 0.000 0.686 82 A CB 1.427 20.377 19.000 -0.084 0.000 1.282 82 A HN 0.212 nan 8.150 nan 0.000 0.404 83 Q N 0.067 119.934 119.800 0.112 0.000 2.391 83 Q HA 0.687 5.027 4.340 -0.000 0.000 0.279 83 Q C -0.612 175.500 176.000 0.186 0.000 1.028 83 Q CA -0.517 55.365 55.803 0.130 0.000 0.836 83 Q CB 1.630 30.408 28.738 0.067 0.000 1.414 83 Q HN 1.006 nan 8.270 nan 0.000 0.397 84 T N -1.202 113.490 114.554 0.230 0.000 2.881 84 T HA 0.415 4.765 4.350 -0.000 0.000 0.278 84 T C 0.251 175.047 174.700 0.159 0.000 0.982 84 T CA -0.715 61.497 62.100 0.187 0.000 0.989 84 T CB 1.137 70.131 68.868 0.210 0.000 1.058 84 T HN 0.759 nan 8.240 nan 0.000 0.529 85 K N 0.335 120.815 120.400 0.133 0.000 2.149 85 K HA 0.341 4.661 4.320 -0.000 0.000 0.245 85 K C -0.404 176.296 176.600 0.166 0.000 1.024 85 K CA -0.910 55.453 56.287 0.126 0.000 0.899 85 K CB 0.226 32.782 32.500 0.094 0.000 1.038 85 K HN 0.490 nan 8.250 nan 0.000 0.496 86 L N 2.614 123.937 121.223 0.167 0.000 2.319 86 L HA 0.314 4.654 4.340 -0.000 0.000 0.280 86 L C -0.420 176.557 176.870 0.178 0.000 1.099 86 L CA -0.123 54.843 54.840 0.211 0.000 0.828 86 L CB 0.350 42.550 42.059 0.236 0.000 1.150 86 L HN 0.666 nan 8.230 nan 0.000 0.442 87 I N 1.733 122.426 120.570 0.206 0.000 2.846 87 I HA 0.955 5.125 4.170 -0.000 0.000 0.307 87 I C 0.217 176.426 176.117 0.154 0.000 1.053 87 I CA -0.647 60.752 61.300 0.165 0.000 1.050 87 I CB 1.911 40.023 38.000 0.188 0.000 1.239 87 I HN 0.590 nan 8.210 nan 0.000 0.439 88 G N 1.639 110.440 108.800 0.001 0.000 2.887 88 G HA2 0.537 4.497 3.960 -0.000 0.000 0.277 88 G HA3 0.537 4.497 3.960 -0.000 0.000 0.277 88 G C -0.635 173.918 174.900 -0.579 0.000 1.346 88 G CA -0.661 44.284 45.100 -0.258 0.000 1.058 88 G HN 0.911 nan 8.290 nan 0.000 0.535 89 S N -1.270 113.930 115.700 -0.834 0.000 2.552 89 S HA 0.382 4.852 4.470 -0.000 0.000 0.289 89 S C 1.443 175.922 174.600 -0.201 0.000 1.304 89 S CA 0.719 58.577 58.200 -0.571 0.000 1.063 89 S CB 0.798 63.793 63.200 -0.341 0.000 0.848 89 S HN 2.481 nan 8.310 nan 0.000 0.499 90 G N 1.717 110.472 108.800 -0.074 0.000 2.205 90 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.261 90 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.261 90 G C -0.144 174.757 174.900 0.002 0.000 0.980 90 G CA 0.393 45.482 45.100 -0.020 0.000 0.632 90 G HN 0.824 nan 8.290 nan 0.000 0.533 91 E N 0.008 120.213 120.200 0.008 0.000 2.254 91 E HA 0.745 5.095 4.350 -0.000 0.000 0.261 91 E C -0.049 176.596 176.600 0.074 0.000 1.051 91 E CA -0.626 55.795 56.400 0.035 0.000 0.902 91 E CB 1.171 30.889 29.700 0.031 0.000 1.168 91 E HN 0.289 nan 8.360 nan 0.000 0.423 92 K N 0.555 120.993 120.400 0.062 0.000 2.512 92 K HA 0.470 4.790 4.320 -0.000 0.000 0.263 92 K C -1.576 175.058 176.600 0.056 0.000 0.966 92 K CA -0.821 55.504 56.287 0.062 0.000 0.851 92 K CB 2.163 34.683 32.500 0.033 0.000 1.395 92 K HN 0.381 nan 8.250 nan 0.000 0.440 93 D N -0.315 120.116 120.400 0.051 0.000 2.717 93 D HA 0.361 5.001 4.640 -0.000 0.000 0.223 93 D C -1.581 174.723 176.300 0.007 0.000 1.240 93 D CA -0.141 53.883 54.000 0.040 0.000 0.801 93 D CB 2.152 42.996 40.800 0.074 0.000 1.556 93 D HN 0.355 nan 8.370 nan 0.000 0.462 94 S N 0.324 116.017 115.700 -0.012 0.000 2.600 94 S HA 0.824 5.294 4.470 -0.000 0.000 0.300 94 S C -1.342 173.245 174.600 -0.023 0.000 1.087 94 S CA -0.738 57.428 58.200 -0.056 0.000 0.965 94 S CB 1.986 65.136 63.200 -0.083 0.000 1.089 94 S HN 0.391 nan 8.310 nan 0.000 0.496 95 V N 1.839 121.724 119.914 -0.047 0.000 2.808 95 V HA 0.688 4.808 4.120 -0.000 0.000 0.308 95 V C -1.167 174.944 176.094 0.028 0.000 1.099 95 V CA -0.159 62.164 62.300 0.039 0.000 0.920 95 V CB 2.325 34.234 31.823 0.143 0.000 1.014 95 V HN 0.932 nan 8.190 nan 0.000 0.425 96 T N 7.341 121.930 114.554 0.058 0.000 2.829 96 T HA 0.788 5.138 4.350 -0.000 0.000 0.280 96 T C -0.903 173.892 174.700 0.159 0.000 0.999 96 T CA -0.124 61.986 62.100 0.017 0.000 0.983 96 T CB 1.057 69.888 68.868 -0.062 0.000 0.968 96 T HN 0.718 nan 8.240 nan 0.000 0.446 97 F N -0.676 119.304 119.950 0.050 0.000 2.629 97 F HA 0.697 5.224 4.527 -0.001 0.000 0.316 97 F C -0.819 175.014 175.800 0.055 0.000 1.081 97 F CA -1.562 56.474 58.000 0.060 0.000 0.954 97 F CB 0.774 39.823 39.000 0.082 0.000 1.337 97 F HN 0.200 nan 8.300 nan 0.000 0.474 98 D N 1.614 122.110 120.400 0.160 0.000 2.348 98 D HA 0.193 4.833 4.640 -0.000 0.000 0.253 98 D C 1.254 177.614 176.300 0.100 0.000 1.161 98 D CA -0.069 53.968 54.000 0.061 0.000 0.876 98 D CB 2.152 43.000 40.800 0.080 0.000 1.160 98 D HN 0.483 nan 8.370 nan 0.000 0.459 99 V N 2.523 122.427 119.914 -0.018 0.000 2.720 99 V HA -0.240 3.880 4.120 -0.000 0.000 0.256 99 V C 2.375 178.497 176.094 0.048 0.000 1.082 99 V CA 1.987 64.290 62.300 0.006 0.000 1.101 99 V CB -0.606 31.194 31.823 -0.038 0.000 0.693 99 V HN 0.626 nan 8.190 nan 0.000 0.479 100 S N -0.374 115.354 115.700 0.047 0.000 2.469 100 S HA -0.179 4.291 4.470 -0.000 0.000 0.238 100 S C 1.819 176.456 174.600 0.061 0.000 0.998 100 S CA 0.796 59.024 58.200 0.048 0.000 0.957 100 S CB -0.330 62.895 63.200 0.041 0.000 0.764 100 S HN 0.435 nan 8.310 nan 0.000 0.514 101 K N 1.143 121.593 120.400 0.083 0.000 2.365 101 K HA 0.242 4.562 4.320 -0.000 0.000 0.199 101 K C 0.356 176.948 176.600 -0.014 0.000 1.045 101 K CA 0.195 56.517 56.287 0.060 0.000 0.962 101 K CB -0.587 31.966 32.500 0.089 0.000 0.759 101 K HN 0.520 nan 8.250 nan 0.000 0.469 102 L N 2.600 123.796 121.223 -0.044 0.000 2.261 102 L HA 0.155 4.495 4.340 -0.000 0.000 0.289 102 L C 0.512 177.445 176.870 0.105 0.000 1.059 102 L CA -0.311 54.441 54.840 -0.147 0.000 0.816 102 L CB 0.611 42.561 42.059 -0.182 0.000 1.191 102 L HN -0.192 nan 8.230 nan 0.000 0.431 103 K N 2.318 122.890 120.400 0.286 0.000 2.132 103 K HA 0.325 4.645 4.320 -0.000 0.000 0.241 103 K C -0.365 176.345 176.600 0.183 0.000 1.000 103 K CA -0.852 55.558 56.287 0.206 0.000 0.911 103 K CB 1.439 34.051 32.500 0.187 0.000 1.093 103 K HN 0.437 nan 8.250 nan 0.000 0.460 104 E N -0.120 120.144 120.200 0.108 0.000 2.299 104 E HA 0.120 4.470 4.350 -0.000 0.000 0.272 104 E C 0.409 177.042 176.600 0.055 0.000 1.043 104 E CA 0.658 57.103 56.400 0.076 0.000 0.895 104 E CB 0.098 29.829 29.700 0.052 0.000 1.011 104 E HN 0.772 nan 8.360 nan 0.000 0.432 105 G N 3.359 112.185 108.800 0.043 0.000 2.132 105 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.234 105 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.234 105 G C -0.074 174.812 174.900 -0.023 0.000 0.989 105 G CA -0.181 44.926 45.100 0.011 0.000 0.676 105 G HN 0.484 nan 8.290 nan 0.000 0.522 106 E N -0.090 120.085 120.200 -0.041 0.000 2.227 106 E HA 0.526 4.876 4.350 -0.000 0.000 0.268 106 E C -0.225 176.215 176.600 -0.267 0.000 0.907 106 E CA -0.536 55.739 56.400 -0.208 0.000 0.786 106 E CB 1.369 30.873 29.700 -0.326 0.000 1.191 106 E HN 0.291 nan 8.360 nan 0.000 0.411 107 Q N 1.737 121.332 119.800 -0.341 0.000 2.312 107 Q HA 0.383 4.723 4.340 -0.000 0.000 0.263 107 Q C -1.049 174.743 176.000 -0.347 0.000 0.995 107 Q CA -0.618 55.071 55.803 -0.191 0.000 0.853 107 Q CB 1.608 30.329 28.738 -0.029 0.000 1.300 107 Q HN 0.443 nan 8.270 nan 0.000 0.448 108 Y N 0.713 121.059 120.300 0.077 0.000 2.468 108 Y HA 0.550 5.100 4.550 0.000 0.000 0.342 108 Y C 0.220 176.141 175.900 0.035 0.000 1.021 108 Y CA -0.586 57.541 58.100 0.046 0.000 1.079 108 Y CB 1.874 40.354 38.460 0.034 0.000 1.226 108 Y HN 0.421 nan 8.280 nan 0.000 0.460 109 M N 3.412 123.095 119.600 0.139 0.000 2.530 109 M HA 0.495 4.975 4.480 -0.000 0.000 0.307 109 M C -1.418 174.901 176.300 0.031 0.000 1.161 109 M CA -0.843 54.459 55.300 0.004 0.000 0.903 109 M CB 2.264 34.816 32.600 -0.080 0.000 1.711 109 M HN 0.610 nan 8.290 nan 0.000 0.451 110 F N 1.040 120.895 119.950 -0.158 0.000 2.538 110 F HA 0.984 5.511 4.527 0.000 0.000 0.325 110 F C -1.224 174.452 175.800 -0.208 0.000 1.066 110 F CA -1.156 56.481 58.000 -0.604 0.000 0.946 110 F CB 1.072 39.502 39.000 -0.951 0.000 1.199 110 F HN 0.516 nan 8.300 nan 0.000 0.473 111 F N -0.212 119.674 119.950 -0.106 0.000 2.770 111 F HA 0.512 5.039 4.527 0.000 0.000 0.313 111 F C -1.570 174.387 175.800 0.261 0.000 1.154 111 F CA -1.878 56.195 58.000 0.121 0.000 0.923 111 F CB 0.280 39.256 39.000 -0.040 0.000 1.301 111 F HN 0.866 nan 8.300 nan 0.000 0.449 112 C N 1.827 121.429 119.300 0.503 0.000 2.330 112 C HA 0.637 5.097 4.460 -0.000 0.000 0.344 112 C C 1.416 176.628 174.990 0.372 0.000 1.273 112 C CA 0.655 59.904 59.018 0.386 0.000 1.879 112 C CB 0.467 28.360 27.740 0.256 0.000 2.376 112 C HN 1.046 nan 8.230 nan 0.000 0.534 113 T N 2.363 117.110 114.554 0.321 0.000 3.105 113 T HA 0.178 4.528 4.350 -0.000 0.000 0.253 113 T C 0.170 174.901 174.700 0.053 0.000 1.047 113 T CA -0.248 61.991 62.100 0.230 0.000 0.944 113 T CB -0.387 68.633 68.868 0.252 0.000 1.016 113 T HN 0.623 nan 8.240 nan 0.000 0.544 114 F N 3.621 123.474 119.950 -0.160 0.000 2.563 114 F HA 0.357 4.884 4.527 -0.001 0.000 0.363 114 F C -2.402 173.016 175.800 -0.637 0.000 1.123 114 F CA -2.454 55.186 58.000 -0.601 0.000 1.307 114 F CB 0.454 39.023 39.000 -0.718 0.000 1.115 114 F HN -0.048 nan 8.300 nan 0.000 0.592 115 P HA 0.130 nan 4.420 nan 0.000 0.260 115 P C 0.412 177.653 177.300 -0.097 0.000 1.185 115 P CA 1.802 64.597 63.100 -0.509 0.000 0.763 115 P CB 0.299 31.609 31.700 -0.650 0.000 0.776 116 G N 2.475 111.273 108.800 -0.004 0.000 2.253 116 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.251 116 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.251 116 G C 1.158 176.182 174.900 0.207 0.000 0.998 116 G CA 0.218 45.380 45.100 0.105 0.000 0.621 116 G HN 0.648 nan 8.290 nan 0.000 0.524 117 H N 1.099 120.217 119.070 0.079 0.000 2.423 117 H HA -0.027 4.529 4.556 -0.000 0.000 0.297 117 H C 2.916 178.245 175.328 0.001 0.000 1.075 117 H CA 1.386 57.465 56.048 0.051 0.000 1.342 117 H CB 0.118 29.942 29.762 0.104 0.000 1.395 117 H HN 0.651 nan 8.280 nan 0.000 0.530 118 S N 0.822 116.608 115.700 0.144 0.000 2.500 118 S HA -0.072 4.398 4.470 -0.000 0.000 0.239 118 S C 2.248 176.852 174.600 0.006 0.000 0.989 118 S CA 0.519 58.762 58.200 0.071 0.000 0.951 118 S CB -0.142 63.066 63.200 0.014 0.000 0.759 118 S HN 0.430 nan 8.310 nan 0.000 0.523 119 A N 1.660 124.483 122.820 0.005 0.000 1.978 119 A HA 0.123 4.443 4.320 -0.000 0.000 0.220 119 A C 2.184 179.755 177.584 -0.022 0.000 1.170 119 A CA 1.470 53.497 52.037 -0.016 0.000 0.636 119 A CB -0.472 18.523 19.000 -0.008 0.000 0.810 119 A HN 0.607 nan 8.150 nan 0.000 0.448 120 L N -2.517 118.688 121.223 -0.030 0.000 2.577 120 L HA 0.271 4.611 4.340 -0.000 0.000 0.225 120 L C 0.816 177.667 176.870 -0.032 0.000 1.053 120 L CA 0.011 54.827 54.840 -0.041 0.000 0.866 120 L CB -0.029 41.986 42.059 -0.074 0.000 1.132 120 L HN 0.238 nan 8.230 nan 0.000 0.486 121 M N 2.714 122.278 119.600 -0.061 0.000 3.176 121 M HA 0.205 4.685 4.480 -0.000 0.000 0.284 121 M C -0.548 175.882 176.300 0.217 0.000 1.392 121 M CA 0.313 55.558 55.300 -0.092 0.000 1.520 121 M CB -0.157 32.148 32.600 -0.492 0.000 1.100 121 M HN 0.102 nan 8.290 nan 0.000 0.555 122 K N 0.064 120.573 120.400 0.181 0.000 2.568 122 K HA 0.918 5.238 4.320 -0.000 0.000 0.273 122 K C -0.997 175.374 176.600 -0.381 0.000 0.951 122 K CA -1.025 55.233 56.287 -0.048 0.000 0.854 122 K CB 2.127 34.586 32.500 -0.068 0.000 1.424 122 K HN 0.352 nan 8.250 nan 0.000 0.427 123 G N 0.657 108.880 108.800 -0.961 0.000 2.550 123 G HA2 0.363 4.323 3.960 -0.000 0.000 0.293 123 G HA3 0.363 4.323 3.960 -0.000 0.000 0.293 123 G C -1.799 172.603 174.900 -0.830 0.000 1.402 123 G CA -0.743 43.791 45.100 -0.943 0.000 0.784 123 G HN 0.569 nan 8.290 nan 0.000 0.482 124 H N -0.595 118.366 119.070 -0.182 0.000 2.463 124 H HA 0.550 5.106 4.556 -0.000 0.000 0.332 124 H C -0.817 174.681 175.328 0.284 0.000 1.127 124 H CA -0.257 55.817 56.048 0.043 0.000 1.238 124 H CB 2.563 32.354 29.762 0.049 0.000 1.478 124 H HN 0.383 nan 8.280 nan 0.000 0.499 125 L N 2.780 124.243 121.223 0.401 0.000 2.333 125 L HA 0.363 4.703 4.340 -0.000 0.000 0.280 125 L C -0.342 176.676 176.870 0.247 0.000 1.004 125 L CA -0.454 54.589 54.840 0.339 0.000 0.820 125 L CB 1.478 43.739 42.059 0.337 0.000 1.247 125 L HN 0.710 nan 8.230 nan 0.000 0.416 126 T N 2.699 117.346 114.554 0.156 0.000 2.886 126 T HA 0.423 4.773 4.350 -0.000 0.000 0.292 126 T C -0.533 174.193 174.700 0.042 0.000 1.012 126 T CA -0.759 61.414 62.100 0.122 0.000 0.982 126 T CB 1.493 70.420 68.868 0.099 0.000 1.018 126 T HN 0.535 nan 8.240 nan 0.000 0.451 127 L N 3.779 125.033 121.223 0.051 0.000 2.315 127 L HA 0.531 4.871 4.340 -0.000 0.000 0.283 127 L C 0.083 176.966 176.870 0.022 0.000 1.089 127 L CA -0.015 54.834 54.840 0.016 0.000 0.833 127 L CB 0.292 42.375 42.059 0.040 0.000 1.170 127 L HN 0.991 nan 8.230 nan 0.000 0.442 128 K N 0.000 120.403 120.400 0.005 0.000 2.780 128 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 128 K CA 0.000 56.294 56.287 0.011 0.000 0.838 128 K CB 0.000 32.509 32.500 0.016 0.000 1.064 128 K HN 0.000 nan 8.250 nan 0.000 0.543