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 3jtb_1_C DATA FIRST_RESID 1 DATA SEQUENCE AEcSVDIQGN DQMQFNTNAI TVDKScKQFT VNLSHPGNLP KNVMGHSWVL DATA SEQUENCE STAADMQGVV TDGMASGLDK DYLKPDDSRV IAHTKLIGSG EKDSVTFDVS DATA SEQUENCE KLKEGEQYMF FCTNPGHSAL MKGTLTLK 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 0.000 177.514 177.584 -0.116 0.000 1.274 1 A CA 0.000 51.976 52.037 -0.102 0.000 0.836 1 A CB 0.000 18.925 19.000 -0.125 0.000 0.831 2 E N 0.949 121.097 120.200 -0.088 0.000 2.458 2 E HA 0.041 4.391 4.350 0.000 0.000 0.264 2 E C 0.668 177.197 176.600 -0.120 0.000 1.097 2 E CA 0.932 57.288 56.400 -0.073 0.000 0.973 2 E CB 0.287 29.960 29.700 -0.045 0.000 0.963 2 E HN 1.487 nan 8.360 nan 0.000 0.451 3 c N 1.769 120.326 118.600 -0.071 0.000 4.259 3 c HA -0.151 4.420 4.570 0.000 0.000 0.294 3 c C 0.148 173.891 174.090 -0.580 0.000 1.459 3 c CA 1.086 57.348 56.329 -0.112 0.000 2.016 3 c CB -3.156 39.304 42.510 -0.084 0.000 1.274 3 c HN 0.686 nan 8.230 nan 0.000 0.792 4 S N -2.062 113.289 115.700 -0.582 0.000 2.579 4 S HA 0.834 5.304 4.470 0.000 0.000 0.272 4 S C -0.930 173.364 174.600 -0.510 0.000 1.141 4 S CA -0.432 57.322 58.200 -0.744 0.000 0.843 4 S CB 2.411 65.341 63.200 -0.450 0.000 1.122 4 S HN 1.212 nan 8.310 nan 0.000 0.468 5 V N 0.852 120.469 119.914 -0.495 0.000 2.851 5 V HA 0.492 4.612 4.120 0.000 0.000 0.307 5 V C -2.003 173.911 176.094 -0.300 0.000 1.129 5 V CA -0.665 61.472 62.300 -0.271 0.000 0.932 5 V CB 2.101 33.857 31.823 -0.111 0.000 1.024 5 V HN 1.020 nan 8.190 nan 0.000 0.426 6 D N 5.355 125.620 120.400 -0.224 0.000 2.210 6 D HA 0.531 5.171 4.640 0.000 0.000 0.249 6 D C -0.436 175.729 176.300 -0.225 0.000 1.078 6 D CA 0.289 54.162 54.000 -0.213 0.000 0.875 6 D CB 2.502 43.215 40.800 -0.145 0.000 1.175 6 D HN 0.642 nan 8.370 nan 0.000 0.440 7 I N 0.482 120.897 120.570 -0.259 0.000 2.686 7 I HA 0.175 4.345 4.170 0.000 0.000 0.295 7 I C -1.367 174.647 176.117 -0.172 0.000 1.114 7 I CA -0.573 60.559 61.300 -0.279 0.000 1.038 7 I CB 1.772 39.464 38.000 -0.514 0.000 1.238 7 I HN 0.125 nan 8.210 nan 0.000 0.420 8 Q N 5.525 125.270 119.800 -0.091 0.000 2.331 8 Q HA 0.572 4.913 4.340 0.000 0.000 0.267 8 Q C -0.534 175.510 176.000 0.073 0.000 1.006 8 Q CA -0.890 54.901 55.803 -0.020 0.000 0.818 8 Q CB 2.186 30.912 28.738 -0.019 0.000 1.276 8 Q HN 0.815 nan 8.270 nan 0.000 0.450 9 G N 2.466 111.274 108.800 0.013 0.000 2.422 9 G HA2 0.402 4.362 3.960 0.000 0.000 0.317 9 G HA3 0.402 4.362 3.960 0.000 0.000 0.317 9 G C -0.530 173.997 174.900 -0.621 0.000 1.210 9 G CA -0.383 44.605 45.100 -0.187 0.000 0.930 9 G HN 0.637 nan 8.290 nan 0.000 0.468 10 N N 0.885 119.266 118.700 -0.532 0.000 2.813 10 N HA 0.286 5.026 4.740 0.000 0.000 0.320 10 N C 0.237 175.604 175.510 -0.238 0.000 1.315 10 N CA -0.944 51.882 53.050 -0.373 0.000 0.871 10 N CB 0.828 39.228 38.487 -0.145 0.000 1.241 10 N HN 0.151 nan 8.380 nan 0.000 0.602 11 D N -0.745 119.649 120.400 -0.010 0.000 2.178 11 D HA -0.101 4.539 4.640 0.000 0.000 0.201 11 D C 0.303 176.629 176.300 0.043 0.000 0.980 11 D CA 1.308 55.370 54.000 0.103 0.000 0.842 11 D CB 0.011 40.875 40.800 0.106 0.000 0.948 11 D HN 0.490 nan 8.370 nan 0.000 0.472 12 Q N -0.049 119.741 119.800 -0.017 0.000 2.286 12 Q HA 0.179 4.519 4.340 0.000 0.000 0.281 12 Q C 0.465 176.419 176.000 -0.077 0.000 0.897 12 Q CA -0.385 55.400 55.803 -0.030 0.000 1.023 12 Q CB 0.342 29.068 28.738 -0.020 0.000 1.151 12 Q HN 0.280 nan 8.270 nan 0.000 0.445 13 M N 0.842 120.376 119.600 -0.110 0.000 2.298 13 M HA -0.285 4.195 4.480 0.000 0.000 0.196 13 M C -1.389 174.791 176.300 -0.200 0.000 0.531 13 M CA 0.929 56.121 55.300 -0.180 0.000 0.459 13 M CB -0.758 31.703 32.600 -0.231 0.000 1.279 13 M HN 0.322 nan 8.290 nan 0.000 0.915 14 Q N -0.047 119.617 119.800 -0.227 0.000 2.397 14 Q HA 0.653 4.993 4.340 0.000 0.000 0.275 14 Q C -1.051 174.927 176.000 -0.036 0.000 1.090 14 Q CA -0.771 54.960 55.803 -0.120 0.000 0.809 14 Q CB 1.911 30.624 28.738 -0.041 0.000 1.362 14 Q HN 0.268 nan 8.270 nan 0.000 0.431 15 F N 2.113 122.075 119.950 0.020 0.000 2.379 15 F HA 0.167 4.694 4.527 0.000 0.000 0.332 15 F C 1.456 177.294 175.800 0.063 0.000 1.096 15 F CA -1.301 56.746 58.000 0.079 0.000 1.105 15 F CB 0.852 40.011 39.000 0.265 0.000 1.189 15 F HN 0.611 nan 8.300 nan 0.000 0.515 16 N N -0.121 118.714 118.700 0.225 0.000 2.521 16 N HA -0.084 4.656 4.740 0.000 0.000 0.188 16 N C 0.206 175.795 175.510 0.130 0.000 1.146 16 N CA 0.404 53.525 53.050 0.120 0.000 0.893 16 N CB 0.140 38.656 38.487 0.048 0.000 0.975 16 N HN 0.523 nan 8.380 nan 0.000 0.451 17 T N 0.077 114.754 114.554 0.206 0.000 2.894 17 T HA 0.314 4.664 4.350 0.000 0.000 0.309 17 T C -0.687 174.271 174.700 0.429 0.000 1.208 17 T CA -0.763 61.475 62.100 0.230 0.000 1.016 17 T CB 1.182 70.136 68.868 0.143 0.000 1.192 17 T HN 0.214 nan 8.240 nan 0.000 0.491 18 N N 1.605 120.524 118.700 0.366 0.000 2.177 18 N HA 0.435 5.176 4.740 0.000 0.000 0.218 18 N C -0.401 175.311 175.510 0.337 0.000 1.182 18 N CA -0.160 53.097 53.050 0.346 0.000 0.882 18 N CB 0.993 39.578 38.487 0.163 0.000 1.052 18 N HN 0.719 nan 8.380 nan 0.000 0.519 19 A N 0.630 123.699 122.820 0.415 0.000 2.466 19 A HA 0.598 4.918 4.320 0.000 0.000 0.284 19 A C -1.176 176.599 177.584 0.318 0.000 1.049 19 A CA -0.651 51.604 52.037 0.364 0.000 0.760 19 A CB 0.696 19.814 19.000 0.196 0.000 1.274 19 A HN 0.163 nan 8.150 nan 0.000 0.412 20 I N 1.813 122.602 120.570 0.365 0.000 2.498 20 I HA 0.590 4.760 4.170 0.000 0.000 0.301 20 I C 0.616 176.805 176.117 0.121 0.000 0.984 20 I CA -0.437 60.971 61.300 0.181 0.000 1.204 20 I CB 2.304 40.377 38.000 0.122 0.000 1.362 20 I HN 0.683 nan 8.210 nan 0.000 0.471 21 T N 4.557 119.137 114.554 0.044 0.000 2.824 21 T HA 0.685 5.036 4.350 0.000 0.000 0.282 21 T C -0.945 173.663 174.700 -0.153 0.000 0.993 21 T CA -0.523 61.568 62.100 -0.014 0.000 0.967 21 T CB 1.364 70.248 68.868 0.027 0.000 0.960 21 T HN 0.250 nan 8.240 nan 0.000 0.441 22 V N 4.260 124.034 119.914 -0.234 0.000 2.680 22 V HA 0.442 4.562 4.120 0.000 0.000 0.309 22 V C -0.025 175.989 176.094 -0.133 0.000 1.052 22 V CA -1.034 61.040 62.300 -0.377 0.000 0.908 22 V CB 1.861 33.271 31.823 -0.688 0.000 1.001 22 V HN 1.026 nan 8.190 nan 0.000 0.431 23 D N 3.818 124.184 120.400 -0.057 0.000 2.343 23 D HA 0.057 4.697 4.640 0.000 0.000 0.255 23 D C 0.708 177.004 176.300 -0.007 0.000 1.187 23 D CA -0.284 53.714 54.000 -0.003 0.000 0.875 23 D CB 1.163 41.985 40.800 0.036 0.000 1.136 23 D HN 0.385 nan 8.370 nan 0.000 0.469 24 K N 2.163 122.562 120.400 -0.002 0.000 2.555 24 K HA -0.066 4.254 4.320 0.000 0.000 0.193 24 K C 1.535 178.141 176.600 0.009 0.000 1.032 24 K CA 0.270 56.559 56.287 0.004 0.000 1.004 24 K CB 0.034 32.541 32.500 0.012 0.000 0.804 24 K HN 0.505 nan 8.250 nan 0.000 0.496 25 S N -0.982 114.724 115.700 0.010 0.000 2.456 25 S HA -0.005 4.465 4.470 0.000 0.000 0.224 25 S C 1.075 175.682 174.600 0.011 0.000 1.035 25 S CA -0.269 57.937 58.200 0.010 0.000 0.940 25 S CB -0.320 62.885 63.200 0.009 0.000 0.799 25 S HN 0.193 nan 8.310 nan 0.000 0.508 26 c N 3.580 122.192 118.600 0.019 0.000 2.419 26 c HA 0.123 4.693 4.570 0.000 0.000 0.398 26 c C 1.900 175.997 174.090 0.011 0.000 1.498 26 c CA -0.014 56.330 56.329 0.026 0.000 1.494 26 c CB -0.651 41.908 42.510 0.081 0.000 2.485 26 c HN 0.581 nan 8.230 nan 0.000 0.608 27 K N 1.438 121.835 120.400 -0.004 0.000 2.116 27 K HA -0.018 4.302 4.320 0.000 0.000 0.203 27 K C 0.858 177.449 176.600 -0.016 0.000 1.052 27 K CA 1.137 57.420 56.287 -0.007 0.000 0.952 27 K CB 0.178 32.671 32.500 -0.012 0.000 0.729 27 K HN 0.754 nan 8.250 nan 0.000 0.446 28 Q N -0.912 118.862 119.800 -0.043 0.000 2.458 28 Q HA 0.360 4.700 4.340 0.000 0.000 0.282 28 Q C -1.326 174.594 176.000 -0.134 0.000 1.106 28 Q CA -0.754 54.991 55.803 -0.097 0.000 0.814 28 Q CB 1.841 30.512 28.738 -0.111 0.000 1.425 28 Q HN -0.069 nan 8.270 nan 0.000 0.437 29 F N 0.309 119.921 119.950 -0.563 0.000 2.561 29 F HA 0.431 4.958 4.527 0.000 0.000 0.313 29 F C -1.049 174.244 175.800 -0.844 0.000 1.126 29 F CA -0.227 57.363 58.000 -0.683 0.000 0.918 29 F CB 2.294 40.853 39.000 -0.735 0.000 1.199 29 F HN 0.370 nan 8.300 nan 0.000 0.444 30 T N 5.273 119.231 114.554 -0.992 0.000 2.797 30 T HA 0.602 4.953 4.350 0.000 0.000 0.279 30 T C -1.087 173.198 174.700 -0.692 0.000 0.991 30 T CA -0.543 61.159 62.100 -0.662 0.000 0.979 30 T CB 1.590 70.173 68.868 -0.474 0.000 0.943 30 T HN 0.308 nan 8.240 nan 0.000 0.444 31 V N 4.476 124.101 119.914 -0.481 0.000 2.417 31 V HA 0.418 4.538 4.120 0.000 0.000 0.291 31 V C -0.069 175.757 176.094 -0.446 0.000 1.024 31 V CA -1.033 60.908 62.300 -0.598 0.000 0.861 31 V CB 1.425 32.611 31.823 -1.063 0.000 0.985 31 V HN 0.778 nan 8.190 nan 0.000 0.436 32 N N 4.512 122.970 118.700 -0.404 0.000 2.817 32 N HA 0.344 5.084 4.740 0.000 0.000 0.234 32 N C -0.770 174.596 175.510 -0.241 0.000 1.066 32 N CA -0.318 52.570 53.050 -0.270 0.000 0.926 32 N CB 1.864 40.213 38.487 -0.229 0.000 1.176 32 N HN 0.586 nan 8.380 nan 0.000 0.506 33 L N 1.844 122.953 121.223 -0.190 0.000 2.334 33 L HA 0.552 4.892 4.340 0.000 0.000 0.277 33 L C 0.093 176.951 176.870 -0.021 0.000 1.075 33 L CA -0.075 54.693 54.840 -0.120 0.000 0.804 33 L CB 1.150 43.182 42.059 -0.046 0.000 1.174 33 L HN 0.396 nan 8.230 nan 0.000 0.438 34 S N 2.260 117.965 115.700 0.009 0.000 2.618 34 S HA 0.470 4.940 4.470 0.000 0.000 0.277 34 S C -0.936 173.734 174.600 0.117 0.000 1.138 34 S CA -0.709 57.528 58.200 0.062 0.000 0.844 34 S CB 1.311 64.524 63.200 0.021 0.000 1.127 34 S HN 0.791 nan 8.310 nan 0.000 0.474 35 H N 2.208 121.316 119.070 0.063 0.000 2.423 35 H HA 0.454 5.011 4.556 0.000 0.000 0.237 35 H C -2.804 172.558 175.328 0.057 0.000 1.391 35 H CA -1.921 54.175 56.048 0.081 0.000 1.453 35 H CB 0.593 30.431 29.762 0.127 0.000 1.484 35 H HN 0.468 nan 8.280 nan 0.000 0.505 36 P HA 0.228 nan 4.420 nan 0.000 0.270 36 P C 0.692 178.115 177.300 0.206 0.000 1.227 36 P CA 0.930 64.109 63.100 0.132 0.000 0.788 36 P CB 1.145 32.874 31.700 0.047 0.000 0.926 37 G N 1.435 110.320 108.800 0.142 0.000 2.472 37 G HA2 -0.131 3.829 3.960 0.000 0.000 0.205 37 G HA3 -0.131 3.829 3.960 0.000 0.000 0.205 37 G C -0.570 174.399 174.900 0.116 0.000 1.270 37 G CA 0.070 45.251 45.100 0.135 0.000 0.974 37 G HN 0.762 nan 8.290 nan 0.000 0.542 38 N N -1.054 117.707 118.700 0.102 0.000 2.475 38 N HA 0.446 5.186 4.740 0.000 0.000 0.272 38 N C -0.309 175.233 175.510 0.053 0.000 1.482 38 N CA -0.354 52.733 53.050 0.060 0.000 0.863 38 N CB 0.624 39.138 38.487 0.045 0.000 1.400 38 N HN 0.564 nan 8.380 nan 0.000 0.489 39 L N 1.422 122.696 121.223 0.084 0.000 2.275 39 L HA 0.574 4.915 4.340 0.000 0.000 0.288 39 L C -1.928 174.929 176.870 -0.022 0.000 1.046 39 L CA -2.078 52.807 54.840 0.076 0.000 0.805 39 L CB 1.493 43.657 42.059 0.175 0.000 1.193 39 L HN 0.022 nan 8.230 nan 0.000 0.426 40 P HA -0.046 nan 4.420 nan 0.000 0.280 40 P C -0.113 177.167 177.300 -0.034 0.000 1.278 40 P CA -0.259 62.821 63.100 -0.033 0.000 0.787 40 P CB 0.737 32.438 31.700 0.001 0.000 1.163 41 K N 0.449 120.838 120.400 -0.019 0.000 2.211 41 K HA -0.063 4.257 4.320 0.000 0.000 0.201 41 K C 1.216 177.846 176.600 0.049 0.000 1.052 41 K CA 0.953 57.249 56.287 0.014 0.000 0.973 41 K CB -0.402 32.108 32.500 0.017 0.000 0.766 41 K HN 0.290 nan 8.250 nan 0.000 0.466 42 N N 0.445 119.168 118.700 0.040 0.000 2.521 42 N HA -0.061 4.679 4.740 0.000 0.000 0.188 42 N C 1.099 176.645 175.510 0.060 0.000 1.146 42 N CA 0.446 53.527 53.050 0.051 0.000 0.893 42 N CB 0.125 38.633 38.487 0.034 0.000 0.975 42 N HN 0.022 nan 8.380 nan 0.000 0.451 43 V N -0.121 119.834 119.914 0.069 0.000 3.608 43 V HA 0.219 4.340 4.120 0.000 0.000 0.203 43 V C 0.742 176.920 176.094 0.140 0.000 1.154 43 V CA 0.025 62.379 62.300 0.089 0.000 1.386 43 V CB -0.318 31.555 31.823 0.082 0.000 1.486 43 V HN 0.146 nan 8.190 nan 0.000 0.491 44 M N 2.445 122.161 119.600 0.194 0.000 3.436 44 M HA 0.400 4.880 4.480 0.000 0.000 0.240 44 M C 0.259 176.794 176.300 0.392 0.000 1.469 44 M CA -1.040 54.460 55.300 0.334 0.000 1.622 44 M CB -0.948 31.897 32.600 0.409 0.000 1.098 44 M HN 0.371 nan 8.290 nan 0.000 0.568 45 G N 2.932 111.823 108.800 0.150 0.000 2.325 45 G HA2 0.436 4.396 3.960 0.000 0.000 0.298 45 G HA3 0.436 4.396 3.960 0.000 0.000 0.298 45 G C -0.791 174.056 174.900 -0.089 0.000 1.134 45 G CA -0.301 44.859 45.100 0.099 0.000 0.876 45 G HN 0.670 nan 8.290 nan 0.000 0.452 46 H N 0.438 119.734 119.070 0.375 0.000 2.717 46 H HA 0.602 5.158 4.556 0.000 0.000 0.366 46 H C -0.332 175.202 175.328 0.342 0.000 1.132 46 H CA -0.441 55.823 56.048 0.359 0.000 1.180 46 H CB 2.442 32.404 29.762 0.333 0.000 1.678 46 H HN 0.712 nan 8.280 nan 0.000 0.537 47 S N 1.470 117.449 115.700 0.465 0.000 2.618 47 S HA 0.447 4.917 4.470 0.000 0.000 0.277 47 S C -1.594 173.338 174.600 0.553 0.000 1.138 47 S CA -1.016 57.439 58.200 0.426 0.000 0.844 47 S CB 2.538 65.915 63.200 0.295 0.000 1.127 47 S HN 0.650 nan 8.310 nan 0.000 0.474 48 W N 2.160 123.612 121.300 0.254 0.000 2.411 48 W HA 0.682 5.342 4.660 0.000 0.000 0.317 48 W C -1.868 174.683 176.519 0.054 0.000 1.030 48 W CA -0.483 56.976 57.345 0.191 0.000 1.239 48 W CB 1.280 30.749 29.460 0.015 0.000 1.304 48 W HN 0.655 nan 8.180 nan 0.000 0.437 49 V N 7.665 127.227 119.914 -0.586 0.000 2.656 49 V HA 0.508 4.628 4.120 0.000 0.000 0.307 49 V C -0.928 174.384 176.094 -1.304 0.000 1.051 49 V CA -1.053 60.814 62.300 -0.721 0.000 0.893 49 V CB 1.475 32.991 31.823 -0.512 0.000 0.999 49 V HN 0.441 nan 8.190 nan 0.000 0.426 50 L N 4.208 124.919 121.223 -0.853 0.000 2.346 50 L HA 0.952 5.292 4.340 0.000 0.000 0.276 50 L C -0.090 176.640 176.870 -0.233 0.000 1.006 50 L CA 0.542 54.980 54.840 -0.671 0.000 0.817 50 L CB 1.998 43.676 42.059 -0.636 0.000 1.272 50 L HN 0.981 nan 8.230 nan 0.000 0.421 51 S N 1.140 116.854 115.700 0.023 0.000 2.636 51 S HA 0.556 5.027 4.470 0.000 0.000 0.268 51 S C -0.536 174.240 174.600 0.293 0.000 1.159 51 S CA -0.153 58.164 58.200 0.195 0.000 0.815 51 S CB 0.798 64.148 63.200 0.250 0.000 1.130 51 S HN 0.973 nan 8.310 nan 0.000 0.471 52 T N -0.335 114.352 114.554 0.222 0.000 2.903 52 T HA 0.531 4.881 4.350 0.000 0.000 0.314 52 T C 1.528 176.243 174.700 0.025 0.000 1.078 52 T CA -0.030 62.085 62.100 0.025 0.000 1.114 52 T CB 0.497 69.329 68.868 -0.060 0.000 0.987 52 T HN 1.566 nan 8.240 nan 0.000 0.548 53 A N 1.685 124.480 122.820 -0.043 0.000 2.119 53 A HA 0.369 4.689 4.320 0.000 0.000 0.217 53 A C 2.528 180.070 177.584 -0.069 0.000 1.153 53 A CA 1.044 53.056 52.037 -0.042 0.000 0.692 53 A CB -1.152 17.814 19.000 -0.057 0.000 0.799 53 A HN 1.200 nan 8.150 nan 0.000 0.458 54 A N -0.226 122.555 122.820 -0.066 0.000 1.968 54 A HA -0.106 4.215 4.320 0.000 0.000 0.217 54 A C 1.682 179.230 177.584 -0.059 0.000 1.169 54 A CA 1.667 53.667 52.037 -0.063 0.000 0.638 54 A CB -0.270 18.698 19.000 -0.054 0.000 0.812 54 A HN 0.375 nan 8.150 nan 0.000 0.446 55 D N -1.195 119.181 120.400 -0.040 0.000 2.333 55 D HA 0.002 4.642 4.640 0.000 0.000 0.208 55 D C 1.746 178.007 176.300 -0.065 0.000 0.984 55 D CA 0.696 54.681 54.000 -0.025 0.000 0.873 55 D CB -0.111 40.705 40.800 0.026 0.000 0.935 55 D HN 0.532 nan 8.370 nan 0.000 0.521 56 M N 0.552 120.073 119.600 -0.131 0.000 2.352 56 M HA -0.362 4.118 4.480 0.000 0.000 0.260 56 M C 2.099 178.135 176.300 -0.439 0.000 1.068 56 M CA 1.854 56.905 55.300 -0.416 0.000 1.082 56 M CB -0.038 32.263 32.600 -0.499 0.000 1.262 56 M HN -0.207 nan 8.290 nan 0.000 0.444 57 Q N 0.108 119.728 119.800 -0.300 0.000 2.077 57 Q HA -0.114 4.226 4.340 0.000 0.000 0.206 57 Q C 1.991 177.900 176.000 -0.151 0.000 0.989 57 Q CA 2.482 58.152 55.803 -0.221 0.000 0.853 57 Q CB -1.193 27.452 28.738 -0.154 0.000 0.907 57 Q HN 0.773 nan 8.270 nan 0.000 0.418 58 G N -0.838 107.898 108.800 -0.106 0.000 2.440 58 G HA2 -0.236 3.725 3.960 0.000 0.000 0.218 58 G HA3 -0.236 3.725 3.960 0.000 0.000 0.218 58 G C 1.478 176.352 174.900 -0.044 0.000 1.154 58 G CA 1.149 46.213 45.100 -0.060 0.000 0.767 58 G HN 0.323 nan 8.290 nan 0.000 0.552 59 V N 0.266 120.155 119.914 -0.041 0.000 2.295 59 V HA -0.168 3.952 4.120 0.000 0.000 0.246 59 V C 2.979 179.082 176.094 0.015 0.000 1.049 59 V CA 1.481 63.796 62.300 0.025 0.000 1.024 59 V CB -0.536 31.367 31.823 0.133 0.000 0.648 59 V HN 0.241 nan 8.190 nan 0.000 0.447 60 V N -0.310 119.555 119.914 -0.083 0.000 2.255 60 V HA -0.310 3.811 4.120 0.000 0.000 0.247 60 V C 2.579 178.642 176.094 -0.052 0.000 1.051 60 V CA 2.788 65.041 62.300 -0.078 0.000 1.018 60 V CB -0.822 30.885 31.823 -0.194 0.000 0.641 60 V HN 0.625 nan 8.190 nan 0.000 0.445 61 T N 0.402 114.916 114.554 -0.066 0.000 2.555 61 T HA -0.236 4.114 4.350 0.000 0.000 0.264 61 T C 1.512 176.203 174.700 -0.014 0.000 1.083 61 T CA 2.178 64.251 62.100 -0.046 0.000 1.179 61 T CB -0.535 68.305 68.868 -0.046 0.000 0.863 61 T HN 0.637 nan 8.240 nan 0.000 0.412 62 D N 0.555 120.952 120.400 -0.005 0.000 2.219 62 D HA 0.045 4.685 4.640 0.000 0.000 0.205 62 D C 2.140 178.461 176.300 0.034 0.000 0.970 62 D CA 0.883 54.890 54.000 0.011 0.000 0.851 62 D CB -0.810 39.996 40.800 0.009 0.000 0.943 62 D HN 0.475 nan 8.370 nan 0.000 0.488 63 G N 0.975 109.801 108.800 0.044 0.000 2.459 63 G HA2 -0.285 3.675 3.960 0.000 0.000 0.217 63 G HA3 -0.285 3.675 3.960 0.000 0.000 0.217 63 G C 1.546 176.542 174.900 0.161 0.000 1.183 63 G CA 0.752 45.903 45.100 0.086 0.000 0.776 63 G HN 0.192 nan 8.290 nan 0.000 0.552 64 M N 0.882 120.547 119.600 0.108 0.000 2.202 64 M HA -0.046 4.434 4.480 0.000 0.000 0.262 64 M C 2.842 179.264 176.300 0.204 0.000 1.063 64 M CA 1.413 56.790 55.300 0.129 0.000 1.097 64 M CB -0.248 32.315 32.600 -0.063 0.000 1.382 64 M HN 0.311 nan 8.290 nan 0.000 0.413 65 A N -0.246 122.634 122.820 0.101 0.000 2.206 65 A HA 0.008 4.328 4.320 0.000 0.000 0.211 65 A C 1.948 179.564 177.584 0.054 0.000 1.158 65 A CA 1.058 53.136 52.037 0.068 0.000 0.761 65 A CB -0.451 18.568 19.000 0.031 0.000 0.801 65 A HN 0.492 nan 8.150 nan 0.000 0.473 66 S N -0.515 115.222 115.700 0.061 0.000 2.575 66 S HA 0.439 4.909 4.470 0.000 0.000 0.215 66 S C 1.102 175.660 174.600 -0.071 0.000 0.966 66 S CA 0.266 58.467 58.200 0.002 0.000 0.911 66 S CB -0.495 62.705 63.200 -0.000 0.000 0.780 66 S HN 1.671 nan 8.310 nan 0.000 0.514 67 G N 1.585 110.338 108.800 -0.079 0.000 2.846 67 G HA2 -0.205 3.756 3.960 0.000 0.000 0.660 67 G HA3 -0.205 3.756 3.960 0.000 0.000 0.660 67 G C 0.139 174.484 174.900 -0.925 0.000 1.464 67 G CA -0.188 44.732 45.100 -0.299 0.000 0.891 67 G HN 0.408 nan 8.290 nan 0.000 0.552 68 L N -0.272 120.272 121.223 -1.133 0.000 2.265 68 L HA 0.020 4.360 4.340 0.000 0.000 0.215 68 L C 2.283 178.876 176.870 -0.462 0.000 1.117 68 L CA 2.682 56.906 54.840 -1.026 0.000 0.782 68 L CB -0.251 41.550 42.059 -0.431 0.000 0.914 68 L HN 0.733 nan 8.230 nan 0.000 0.441 69 D N -0.305 119.906 120.400 -0.315 0.000 2.178 69 D HA -0.189 4.452 4.640 0.000 0.000 0.201 69 D C 1.320 177.525 176.300 -0.158 0.000 0.980 69 D CA 1.073 54.967 54.000 -0.177 0.000 0.842 69 D CB 0.276 41.002 40.800 -0.123 0.000 0.948 69 D HN 0.366 nan 8.370 nan 0.000 0.472 70 K N 0.267 120.545 120.400 -0.204 0.000 2.440 70 K HA 0.043 4.363 4.320 0.000 0.000 0.206 70 K C -0.487 176.034 176.600 -0.132 0.000 1.025 70 K CA -0.084 56.122 56.287 -0.136 0.000 1.135 70 K CB 0.943 33.380 32.500 -0.105 0.000 0.856 70 K HN -0.148 nan 8.250 nan 0.000 0.502 71 D N -1.051 119.248 120.400 -0.168 0.000 3.077 71 D HA -0.219 4.421 4.640 0.000 0.000 0.212 71 D C -0.956 175.362 176.300 0.029 0.000 1.125 71 D CA 0.812 54.769 54.000 -0.072 0.000 0.970 71 D CB -1.175 39.610 40.800 -0.024 0.000 1.110 71 D HN 0.308 nan 8.370 nan 0.000 0.419 72 Y N -2.494 117.784 120.300 -0.037 0.000 3.568 72 Y HA -0.225 4.325 4.550 0.000 0.000 0.220 72 Y C -0.166 175.715 175.900 -0.032 0.000 1.319 72 Y CA 0.594 58.672 58.100 -0.037 0.000 1.629 72 Y CB -1.563 36.868 38.460 -0.047 0.000 1.515 72 Y HN 0.272 nan 8.280 nan 0.000 0.613 73 L N 0.227 121.482 121.223 0.054 0.000 2.464 73 L HA 0.412 4.753 4.340 0.000 0.000 0.266 73 L C -0.202 176.659 176.870 -0.015 0.000 0.965 73 L CA -1.185 53.659 54.840 0.007 0.000 0.833 73 L CB 1.563 43.566 42.059 -0.093 0.000 1.296 73 L HN -0.192 nan 8.230 nan 0.000 0.405 74 K N 3.660 124.063 120.400 0.005 0.000 2.484 74 K HA 0.138 4.458 4.320 0.000 0.000 0.280 74 K C -2.311 174.283 176.600 -0.011 0.000 1.013 74 K CA -1.231 55.057 56.287 0.002 0.000 1.029 74 K CB 0.157 32.666 32.500 0.014 0.000 0.902 74 K HN 0.235 nan 8.250 nan 0.000 0.481 75 P HA 0.041 nan 4.420 nan 0.000 0.271 75 P C -0.738 176.572 177.300 0.017 0.000 1.226 75 P CA 0.021 63.118 63.100 -0.005 0.000 0.765 75 P CB 0.447 32.146 31.700 -0.002 0.000 0.835 76 D N -0.617 119.804 120.400 0.036 0.000 2.723 76 D HA -0.163 4.478 4.640 0.000 0.000 0.236 76 D C 0.048 176.375 176.300 0.045 0.000 1.138 76 D CA 1.126 55.157 54.000 0.052 0.000 0.676 76 D CB -1.516 39.309 40.800 0.042 0.000 1.069 76 D HN 0.495 nan 8.370 nan 0.000 0.430 77 D N 0.289 120.715 120.400 0.044 0.000 2.434 77 D HA 0.062 4.702 4.640 0.000 0.000 0.252 77 D C 1.330 177.662 176.300 0.054 0.000 1.185 77 D CA 0.680 54.706 54.000 0.044 0.000 0.886 77 D CB 0.872 41.699 40.800 0.045 0.000 1.148 77 D HN 0.129 nan 8.370 nan 0.000 0.483 78 S N 3.952 119.679 115.700 0.045 0.000 2.474 78 S HA -0.107 4.363 4.470 0.000 0.000 0.235 78 S C 1.646 176.277 174.600 0.051 0.000 0.997 78 S CA 0.441 58.668 58.200 0.045 0.000 0.949 78 S CB 0.002 63.224 63.200 0.037 0.000 0.766 78 S HN 0.533 nan 8.310 nan 0.000 0.517 79 R N 0.356 120.889 120.500 0.055 0.000 2.299 79 R HA 0.260 4.601 4.340 0.000 0.000 0.197 79 R C -0.489 175.859 176.300 0.079 0.000 0.971 79 R CA 0.125 56.263 56.100 0.064 0.000 1.030 79 R CB 0.198 30.535 30.300 0.061 0.000 0.932 79 R HN 0.281 nan 8.270 nan 0.000 0.477 80 V N 1.765 121.724 119.914 0.074 0.000 2.370 80 V HA 0.058 4.178 4.120 0.000 0.000 0.279 80 V C 1.418 177.530 176.094 0.030 0.000 1.029 80 V CA -0.325 62.014 62.300 0.065 0.000 0.870 80 V CB 1.530 33.408 31.823 0.090 0.000 0.984 80 V HN 0.131 nan 8.190 nan 0.000 0.451 81 I N 3.241 123.791 120.570 -0.033 0.000 2.226 81 I HA -0.002 4.168 4.170 0.000 0.000 0.245 81 I C 1.053 177.075 176.117 -0.159 0.000 1.100 81 I CA 1.694 62.925 61.300 -0.114 0.000 1.374 81 I CB -0.436 37.423 38.000 -0.236 0.000 1.057 81 I HN 0.772 nan 8.210 nan 0.000 0.413 82 A N -0.533 122.184 122.820 -0.172 0.000 2.597 82 A HA 0.617 4.938 4.320 0.000 0.000 0.292 82 A C -1.096 176.513 177.584 0.042 0.000 1.057 82 A CA -0.509 51.458 52.037 -0.116 0.000 0.674 82 A CB 1.178 20.013 19.000 -0.274 0.000 1.278 82 A HN 0.540 nan 8.150 nan 0.000 0.416 83 H N -1.542 117.594 119.070 0.111 0.000 2.990 83 H HA 0.855 5.411 4.556 0.000 0.000 0.336 83 H C -0.257 175.202 175.328 0.219 0.000 1.306 83 H CA -0.070 56.071 56.048 0.154 0.000 1.118 83 H CB 1.011 30.816 29.762 0.071 0.000 1.856 83 H HN 1.164 nan 8.280 nan 0.000 0.538 84 T N -1.284 113.545 114.554 0.459 0.000 2.844 84 T HA 0.661 5.011 4.350 0.000 0.000 0.274 84 T C -0.290 174.654 174.700 0.407 0.000 0.991 84 T CA -1.091 61.217 62.100 0.347 0.000 0.983 84 T CB 1.356 70.389 68.868 0.276 0.000 1.310 84 T HN 0.546 nan 8.240 nan 0.000 0.596 85 K N 0.023 120.582 120.400 0.265 0.000 2.109 85 K HA 0.603 4.923 4.320 0.000 0.000 0.243 85 K C -0.503 176.223 176.600 0.210 0.000 1.006 85 K CA -0.881 55.536 56.287 0.216 0.000 0.917 85 K CB 0.422 33.015 32.500 0.155 0.000 1.081 85 K HN 0.590 nan 8.250 nan 0.000 0.468 86 L N 3.233 124.559 121.223 0.172 0.000 2.433 86 L HA 0.268 4.608 4.340 0.000 0.000 0.275 86 L C -0.529 176.447 176.870 0.177 0.000 1.128 86 L CA 0.364 55.316 54.840 0.187 0.000 0.875 86 L CB -0.364 41.787 42.059 0.153 0.000 1.171 86 L HN 0.565 nan 8.230 nan 0.000 0.463 87 I N 1.906 122.619 120.570 0.238 0.000 3.449 87 I HA 0.993 5.163 4.170 0.000 0.000 0.294 87 I C 0.382 176.602 176.117 0.172 0.000 1.163 87 I CA -0.806 60.609 61.300 0.192 0.000 1.010 87 I CB 1.552 39.677 38.000 0.208 0.000 1.307 87 I HN 0.579 nan 8.210 nan 0.000 0.518 88 G N 0.149 108.959 108.800 0.017 0.000 3.015 88 G HA2 0.501 4.461 3.960 0.000 0.000 0.281 88 G HA3 0.501 4.461 3.960 0.000 0.000 0.281 88 G C -1.043 173.548 174.900 -0.516 0.000 1.386 88 G CA -0.752 44.200 45.100 -0.247 0.000 0.959 88 G HN 0.839 nan 8.290 nan 0.000 0.522 89 S N -0.669 114.658 115.700 -0.623 0.000 2.596 89 S HA 0.373 4.843 4.470 0.000 0.000 0.298 89 S C 1.444 175.998 174.600 -0.078 0.000 1.255 89 S CA 0.628 58.632 58.200 -0.326 0.000 1.083 89 S CB 0.521 63.643 63.200 -0.130 0.000 0.837 89 S HN 2.455 nan 8.310 nan 0.000 0.499 90 G N 2.300 111.121 108.800 0.034 0.000 2.234 90 G HA2 -0.224 3.736 3.960 0.000 0.000 0.235 90 G HA3 -0.224 3.736 3.960 0.000 0.000 0.235 90 G C -0.147 174.782 174.900 0.048 0.000 0.997 90 G CA 0.021 45.147 45.100 0.044 0.000 0.623 90 G HN 0.736 nan 8.290 nan 0.000 0.514 91 E N 0.334 120.564 120.200 0.051 0.000 2.371 91 E HA 0.592 4.943 4.350 0.000 0.000 0.257 91 E C 0.026 176.675 176.600 0.082 0.000 1.134 91 E CA -0.049 56.386 56.400 0.058 0.000 0.919 91 E CB 1.114 30.846 29.700 0.054 0.000 1.025 91 E HN 0.318 nan 8.360 nan 0.000 0.438 92 K N 0.803 121.238 120.400 0.059 0.000 2.508 92 K HA 0.282 4.602 4.320 0.000 0.000 0.260 92 K C -1.877 174.748 176.600 0.041 0.000 0.949 92 K CA -0.556 55.760 56.287 0.050 0.000 0.834 92 K CB 2.000 34.511 32.500 0.020 0.000 1.365 92 K HN 0.448 nan 8.250 nan 0.000 0.437 93 D N 0.723 121.142 120.400 0.031 0.000 2.609 93 D HA 0.460 5.100 4.640 0.000 0.000 0.239 93 D C -1.350 174.935 176.300 -0.026 0.000 1.229 93 D CA -0.320 53.693 54.000 0.022 0.000 0.808 93 D CB 2.414 43.255 40.800 0.068 0.000 1.448 93 D HN 0.514 nan 8.370 nan 0.000 0.433 94 S N -0.034 115.642 115.700 -0.040 0.000 2.599 94 S HA 0.709 5.179 4.470 0.000 0.000 0.287 94 S C -1.326 173.235 174.600 -0.064 0.000 1.105 94 S CA -0.645 57.499 58.200 -0.094 0.000 0.899 94 S CB 2.280 65.409 63.200 -0.119 0.000 1.100 94 S HN 0.342 nan 8.310 nan 0.000 0.482 95 V N 1.881 121.742 119.914 -0.088 0.000 2.851 95 V HA 0.692 4.812 4.120 0.000 0.000 0.307 95 V C -1.196 174.902 176.094 0.007 0.000 1.129 95 V CA -0.103 62.195 62.300 -0.004 0.000 0.932 95 V CB 2.237 34.112 31.823 0.086 0.000 1.024 95 V HN 0.951 nan 8.190 nan 0.000 0.426 96 T N 7.188 121.757 114.554 0.025 0.000 2.885 96 T HA 0.858 5.209 4.350 0.000 0.000 0.285 96 T C -0.986 173.796 174.700 0.137 0.000 1.019 96 T CA -0.169 61.895 62.100 -0.059 0.000 1.010 96 T CB 1.251 70.049 68.868 -0.118 0.000 1.022 96 T HN 0.708 nan 8.240 nan 0.000 0.466 97 F N -1.153 118.806 119.950 0.015 0.000 2.662 97 F HA 0.574 5.101 4.527 0.000 0.000 0.312 97 F C -0.909 174.912 175.800 0.035 0.000 1.113 97 F CA -1.631 56.386 58.000 0.028 0.000 0.951 97 F CB 0.567 39.598 39.000 0.050 0.000 1.344 97 F HN 0.216 nan 8.300 nan 0.000 0.462 98 D N 1.751 122.281 120.400 0.217 0.000 2.346 98 D HA 0.145 4.785 4.640 0.000 0.000 0.260 98 D C 1.324 177.726 176.300 0.170 0.000 1.252 98 D CA 0.130 54.204 54.000 0.122 0.000 0.895 98 D CB 1.876 42.731 40.800 0.092 0.000 1.097 98 D HN 0.470 nan 8.370 nan 0.000 0.489 99 V N 2.946 122.916 119.914 0.093 0.000 2.568 99 V HA -0.286 3.834 4.120 0.000 0.000 0.253 99 V C 2.491 178.624 176.094 0.064 0.000 1.072 99 V CA 2.216 64.568 62.300 0.087 0.000 1.084 99 V CB -0.492 31.344 31.823 0.022 0.000 0.676 99 V HN 0.635 nan 8.190 nan 0.000 0.469 100 S N -0.208 115.526 115.700 0.056 0.000 2.419 100 S HA -0.259 4.211 4.470 0.000 0.000 0.235 100 S C 1.783 176.413 174.600 0.050 0.000 1.019 100 S CA 1.381 59.609 58.200 0.046 0.000 0.982 100 S CB -0.545 62.680 63.200 0.042 0.000 0.789 100 S HN 0.622 nan 8.310 nan 0.000 0.490 101 K N 0.848 121.283 120.400 0.057 0.000 2.643 101 K HA 0.170 4.490 4.320 0.000 0.000 0.193 101 K C -0.325 176.269 176.600 -0.010 0.000 1.027 101 K CA 0.275 56.587 56.287 0.042 0.000 1.033 101 K CB -0.403 32.127 32.500 0.051 0.000 0.827 101 K HN 0.534 nan 8.250 nan 0.000 0.500 102 L N 1.962 123.163 121.223 -0.035 0.000 2.603 102 L HA 0.232 4.572 4.340 0.000 0.000 0.242 102 L C -0.332 176.656 176.870 0.196 0.000 1.169 102 L CA -1.086 53.690 54.840 -0.106 0.000 1.029 102 L CB 0.112 41.941 42.059 -0.383 0.000 1.361 102 L HN -0.069 nan 8.230 nan 0.000 0.439 103 K N 0.746 121.292 120.400 0.244 0.000 2.579 103 K HA -0.184 4.136 4.320 0.000 0.000 0.277 103 K C 0.252 176.952 176.600 0.165 0.000 0.985 103 K CA 0.705 57.096 56.287 0.174 0.000 1.088 103 K CB 0.509 33.096 32.500 0.146 0.000 0.836 103 K HN 0.249 nan 8.250 nan 0.000 0.487 104 E N 2.454 122.715 120.200 0.101 0.000 2.515 104 E HA 0.249 4.599 4.350 0.000 0.000 0.315 104 E C -0.319 176.314 176.600 0.055 0.000 1.523 104 E CA 0.533 56.981 56.400 0.080 0.000 1.704 104 E CB 0.275 30.009 29.700 0.057 0.000 1.395 104 E HN 0.689 nan 8.360 nan 0.000 0.490 105 G N 0.977 109.808 108.800 0.051 0.000 3.870 105 G HA2 0.203 4.164 3.960 0.000 0.000 0.239 105 G HA3 0.203 4.164 3.960 0.000 0.000 0.239 105 G C -0.604 174.278 174.900 -0.031 0.000 3.909 105 G CA -0.628 44.479 45.100 0.011 0.000 0.525 105 G HN 0.152 nan 8.290 nan 0.000 0.243 106 E N -0.456 119.692 120.200 -0.088 0.000 2.389 106 E HA 0.265 4.615 4.350 0.000 0.000 0.281 106 E C -1.006 175.327 176.600 -0.445 0.000 1.072 106 E CA -0.665 55.576 56.400 -0.265 0.000 0.845 106 E CB 1.688 31.189 29.700 -0.332 0.000 1.239 106 E HN 0.330 nan 8.360 nan 0.000 0.434 107 Q N 1.342 120.851 119.800 -0.484 0.000 2.256 107 Q HA 0.498 4.838 4.340 0.000 0.000 0.257 107 Q C -1.394 174.252 176.000 -0.590 0.000 0.936 107 Q CA -0.564 55.008 55.803 -0.386 0.000 0.903 107 Q CB 1.516 30.151 28.738 -0.172 0.000 1.263 107 Q HN 0.317 nan 8.270 nan 0.000 0.440 108 Y N 0.976 121.299 120.300 0.037 0.000 2.393 108 Y HA 0.504 5.055 4.550 0.000 0.000 0.341 108 Y C -0.284 175.654 175.900 0.062 0.000 0.988 108 Y CA -1.026 57.102 58.100 0.048 0.000 1.078 108 Y CB 1.356 39.846 38.460 0.050 0.000 1.203 108 Y HN 0.401 nan 8.280 nan 0.000 0.453 109 M N 4.381 124.108 119.600 0.212 0.000 2.456 109 M HA 0.416 4.896 4.480 0.000 0.000 0.324 109 M C -0.947 175.433 176.300 0.134 0.000 1.124 109 M CA -1.530 53.858 55.300 0.146 0.000 0.959 109 M CB 1.153 33.845 32.600 0.153 0.000 1.692 109 M HN 0.610 nan 8.290 nan 0.000 0.444 110 F N 1.981 121.935 119.950 0.006 0.000 2.458 110 F HA 0.957 5.484 4.527 0.000 0.000 0.330 110 F C -1.061 174.707 175.800 -0.053 0.000 1.082 110 F CA -1.293 56.447 58.000 -0.433 0.000 0.995 110 F CB 0.975 39.605 39.000 -0.618 0.000 1.170 110 F HN 0.490 nan 8.300 nan 0.000 0.478 111 F N 0.321 120.309 119.950 0.064 0.000 2.713 111 F HA 0.567 5.094 4.527 0.000 0.000 0.311 111 F C -1.241 174.674 175.800 0.191 0.000 1.141 111 F CA -1.889 56.186 58.000 0.124 0.000 0.939 111 F CB 0.314 39.295 39.000 -0.031 0.000 1.325 111 F HN 0.872 nan 8.300 nan 0.000 0.453 112 C N 1.515 121.000 119.300 0.308 0.000 2.401 112 C HA 0.627 5.088 4.460 0.000 0.000 0.365 112 C C 1.490 176.630 174.990 0.250 0.000 1.250 112 C CA 0.658 59.839 59.018 0.270 0.000 2.131 112 C CB 0.704 28.582 27.740 0.229 0.000 2.445 112 C HN 1.059 nan 8.230 nan 0.000 0.550 113 T N 1.265 115.932 114.554 0.188 0.000 3.086 113 T HA 0.105 4.456 4.350 0.000 0.000 0.250 113 T C 0.571 175.194 174.700 -0.129 0.000 1.074 113 T CA -0.118 62.047 62.100 0.110 0.000 0.988 113 T CB -0.505 68.467 68.868 0.173 0.000 0.988 113 T HN 0.769 nan 8.240 nan 0.000 0.530 114 N N 3.288 121.834 118.700 -0.257 0.000 2.492 114 N HA 0.124 4.864 4.740 0.000 0.000 0.262 114 N C -2.792 172.275 175.510 -0.739 0.000 1.202 114 N CA -1.164 51.463 53.050 -0.705 0.000 0.926 114 N CB 0.918 38.873 38.487 -0.887 0.000 1.078 114 N HN 0.096 nan 8.380 nan 0.000 0.454 115 P HA 0.069 nan 4.420 nan 0.000 0.265 115 P C 0.613 177.749 177.300 -0.273 0.000 1.193 115 P CA 0.562 63.393 63.100 -0.448 0.000 0.765 115 P CB 0.403 31.857 31.700 -0.410 0.000 0.823 116 G N 2.095 110.835 108.800 -0.101 0.000 2.284 116 G HA2 -0.323 3.637 3.960 0.000 0.000 0.247 116 G HA3 -0.323 3.637 3.960 0.000 0.000 0.247 116 G C 1.064 176.049 174.900 0.142 0.000 1.012 116 G CA 0.152 45.277 45.100 0.042 0.000 0.618 116 G HN 0.688 nan 8.290 nan 0.000 0.521 117 H N 0.542 119.548 119.070 -0.108 0.000 2.525 117 H HA 0.105 4.661 4.556 0.000 0.000 0.275 117 H C 2.878 178.159 175.328 -0.078 0.000 0.984 117 H CA 1.189 57.189 56.048 -0.080 0.000 1.264 117 H CB 0.280 29.982 29.762 -0.101 0.000 1.432 117 H HN 0.592 nan 8.280 nan 0.000 0.549 118 S N 1.266 116.995 115.700 0.047 0.000 2.355 118 S HA -0.127 4.343 4.470 0.000 0.000 0.222 118 S C 2.376 176.951 174.600 -0.043 0.000 1.031 118 S CA 0.822 59.020 58.200 -0.002 0.000 0.993 118 S CB -0.240 62.919 63.200 -0.068 0.000 0.859 118 S HN 0.381 nan 8.310 nan 0.000 0.453 119 A N 0.646 123.435 122.820 -0.051 0.000 2.067 119 A HA 0.210 4.530 4.320 0.000 0.000 0.219 119 A C 2.133 179.686 177.584 -0.052 0.000 1.158 119 A CA 1.360 53.361 52.037 -0.060 0.000 0.661 119 A CB -0.543 18.424 19.000 -0.054 0.000 0.801 119 A HN 0.562 nan 8.150 nan 0.000 0.452 120 L N -1.293 119.900 121.223 -0.050 0.000 2.265 120 L HA 0.372 4.712 4.340 0.000 0.000 0.195 120 L C 1.066 177.888 176.870 -0.080 0.000 1.083 120 L CA 0.961 55.766 54.840 -0.057 0.000 0.798 120 L CB -0.289 41.731 42.059 -0.065 0.000 0.989 120 L HN 0.301 nan 8.230 nan 0.000 0.472 121 M N 2.545 122.062 119.600 -0.138 0.000 2.775 121 M HA 0.223 4.703 4.480 0.000 0.000 0.313 121 M C -0.771 175.436 176.300 -0.156 0.000 1.429 121 M CA 0.305 55.401 55.300 -0.340 0.000 1.494 121 M CB -0.481 31.769 32.600 -0.583 0.000 1.274 121 M HN 0.160 nan 8.290 nan 0.000 0.491 122 K N 0.678 121.076 120.400 -0.002 0.000 2.607 122 K HA 0.936 5.256 4.320 0.000 0.000 0.287 122 K C -0.888 175.487 176.600 -0.375 0.000 0.996 122 K CA -1.225 55.038 56.287 -0.040 0.000 0.876 122 K CB 1.846 34.332 32.500 -0.023 0.000 1.496 122 K HN 0.427 nan 8.250 nan 0.000 0.415 123 G N 0.132 108.295 108.800 -1.061 0.000 2.506 123 G HA2 0.466 4.426 3.960 0.000 0.000 0.292 123 G HA3 0.466 4.426 3.960 0.000 0.000 0.292 123 G C -1.257 173.140 174.900 -0.839 0.000 1.425 123 G CA -0.469 43.966 45.100 -1.108 0.000 0.788 123 G HN 0.823 nan 8.290 nan 0.000 0.490 124 T N -1.796 112.648 114.554 -0.183 0.000 2.922 124 T HA 0.692 5.043 4.350 0.000 0.000 0.285 124 T C -0.289 174.627 174.700 0.359 0.000 1.005 124 T CA -0.553 61.596 62.100 0.081 0.000 1.061 124 T CB 1.818 70.737 68.868 0.085 0.000 1.007 124 T HN 0.890 nan 8.240 nan 0.000 0.502 125 L N 2.260 123.685 121.223 0.336 0.000 2.372 125 L HA 0.566 4.906 4.340 0.000 0.000 0.274 125 L C -0.635 176.371 176.870 0.227 0.000 0.988 125 L CA -0.339 54.692 54.840 0.319 0.000 0.833 125 L CB 1.753 44.016 42.059 0.341 0.000 1.236 125 L HN 0.998 nan 8.230 nan 0.000 0.410 126 T N 4.135 118.775 114.554 0.142 0.000 2.855 126 T HA 0.500 4.851 4.350 0.000 0.000 0.281 126 T C -0.052 174.677 174.700 0.048 0.000 1.007 126 T CA -0.646 61.519 62.100 0.108 0.000 1.009 126 T CB 1.922 70.841 68.868 0.086 0.000 0.983 126 T HN 0.398 nan 8.240 nan 0.000 0.455 127 L N 2.205 123.467 121.223 0.065 0.000 2.454 127 L HA 0.655 4.995 4.340 0.000 0.000 0.256 127 L C 0.358 177.243 176.870 0.025 0.000 1.136 127 L CA -0.612 54.245 54.840 0.028 0.000 0.804 127 L CB 0.939 43.030 42.059 0.053 0.000 1.181 127 L HN 0.828 nan 8.230 nan 0.000 0.469 128 K N 0.000 120.409 120.400 0.015 0.000 2.780 128 K HA 0.000 4.320 4.320 0.000 0.000 0.191 128 K CA 0.000 56.298 56.287 0.018 0.000 0.838 128 K CB 0.000 32.510 32.500 0.016 0.000 1.064 128 K HN 0.000 nan 8.250 nan 0.000 0.543