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 1dql_1_H DATA FIRST_RESID 2 DATA SEQUENCE VQLVESGGGL VQPGGSLRLS cAASGFTFSS YAMHWVRQAP GKGLEWVAVI DATA SEQUENCE SSDGGNKYYT DSVKGRFTIS RNDSKNTLYL QMNSLRTEDT AVFYcARGNP DATA SEQUENCE PYSSGWGGGD YWGQGTMVTV SS 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 175.944 176.094 -0.250 0.000 1.182 2 V CA 0.000 62.082 62.300 -0.364 0.000 1.235 2 V CB 0.000 31.132 31.823 -1.152 0.000 1.184 3 Q N 3.920 123.671 119.800 -0.081 0.000 2.295 3 Q HA 0.807 5.160 4.340 0.022 0.000 0.268 3 Q C -2.417 173.603 176.000 0.033 0.000 1.010 3 Q CA -0.683 55.112 55.803 -0.013 0.000 0.856 3 Q CB 2.521 31.262 28.738 0.004 0.000 1.349 3 Q HN 0.783 nan 8.270 nan 0.000 0.412 4 L N 2.936 124.184 121.223 0.042 0.000 2.381 4 L HA 0.805 5.158 4.340 0.022 0.000 0.268 4 L C -1.038 175.859 176.870 0.045 0.000 0.997 4 L CA -1.122 53.740 54.840 0.038 0.000 0.818 4 L CB 2.385 44.468 42.059 0.041 0.000 1.310 4 L HN 0.405 nan 8.230 nan 0.000 0.416 5 V N 1.630 121.554 119.914 0.017 0.000 2.612 5 V HA 0.326 4.459 4.120 0.022 0.000 0.301 5 V C -0.717 175.404 176.094 0.046 0.000 1.059 5 V CA -0.686 61.639 62.300 0.040 0.000 0.886 5 V CB 2.084 33.921 31.823 0.023 0.000 1.007 5 V HN 0.690 nan 8.190 nan 0.000 0.426 6 E N 2.434 122.692 120.200 0.097 0.000 2.248 6 E HA 0.831 5.194 4.350 0.022 0.000 0.272 6 E C -0.200 176.472 176.600 0.120 0.000 1.008 6 E CA -0.288 56.201 56.400 0.149 0.000 0.856 6 E CB 1.838 31.679 29.700 0.236 0.000 1.120 6 E HN 0.876 nan 8.360 nan 0.000 0.397 7 S N -0.468 115.307 115.700 0.124 0.000 2.587 7 S HA 0.690 5.173 4.470 0.022 0.000 0.269 7 S C 0.499 175.134 174.600 0.058 0.000 1.154 7 S CA -0.424 57.822 58.200 0.076 0.000 0.824 7 S CB 1.411 64.643 63.200 0.054 0.000 1.118 7 S HN 0.987 nan 8.310 nan 0.000 0.462 8 G N -0.244 108.572 108.800 0.027 0.000 2.213 8 G HA2 0.049 4.022 3.960 0.022 0.000 0.226 8 G HA3 0.049 4.022 3.960 0.022 0.000 0.226 8 G C 0.702 175.583 174.900 -0.033 0.000 0.992 8 G CA 0.135 45.232 45.100 -0.006 0.000 0.632 8 G HN 1.655 nan 8.290 nan 0.000 0.511 9 G N -0.124 108.667 108.800 -0.015 0.000 2.594 9 G HA2 0.715 4.688 3.960 0.022 0.000 0.243 9 G HA3 0.715 4.688 3.960 0.022 0.000 0.243 9 G C 0.585 175.479 174.900 -0.010 0.000 1.229 9 G CA 0.941 46.029 45.100 -0.021 0.000 0.843 9 G HN 1.643 nan 8.290 nan 0.000 0.578 10 G N -0.785 108.008 108.800 -0.010 0.000 2.335 10 G HA2 0.386 4.359 3.960 0.022 0.000 0.291 10 G HA3 0.386 4.359 3.960 0.022 0.000 0.291 10 G C -1.719 173.180 174.900 -0.002 0.000 1.261 10 G CA -0.793 44.304 45.100 -0.004 0.000 0.871 10 G HN 0.759 nan 8.290 nan 0.000 0.491 11 L N 1.260 122.482 121.223 -0.003 0.000 2.275 11 L HA 0.779 5.131 4.340 0.022 0.000 0.288 11 L C -0.352 176.513 176.870 -0.008 0.000 1.046 11 L CA -0.317 54.523 54.840 -0.000 0.000 0.805 11 L CB 0.616 42.676 42.059 0.003 0.000 1.193 11 L HN 0.380 nan 8.230 nan 0.000 0.426 12 V N 4.360 124.270 119.914 -0.007 0.000 3.040 12 V HA 0.432 4.565 4.120 0.022 0.000 0.312 12 V C -0.377 175.714 176.094 -0.004 0.000 1.115 12 V CA -0.950 61.342 62.300 -0.013 0.000 0.998 12 V CB 2.412 34.219 31.823 -0.027 0.000 1.042 12 V HN 0.693 nan 8.190 nan 0.000 0.433 13 Q N 2.068 121.865 119.800 -0.006 0.000 2.259 13 Q HA 0.365 4.718 4.340 0.022 0.000 0.246 13 Q C -2.538 173.463 176.000 0.002 0.000 0.920 13 Q CA -1.814 53.989 55.803 -0.001 0.000 0.895 13 Q CB 0.913 29.649 28.738 -0.003 0.000 1.220 13 Q HN 0.434 nan 8.270 nan 0.000 0.439 14 P HA -0.086 nan 4.420 nan 0.000 0.258 14 P C 0.454 177.759 177.300 0.008 0.000 1.187 14 P CA 1.248 64.355 63.100 0.012 0.000 0.767 14 P CB 0.174 31.882 31.700 0.013 0.000 0.770 15 G N 2.303 111.109 108.800 0.010 0.000 2.278 15 G HA2 -0.139 3.834 3.960 0.022 0.000 0.210 15 G HA3 -0.139 3.834 3.960 0.022 0.000 0.210 15 G C 0.677 175.574 174.900 -0.004 0.000 1.000 15 G CA -0.223 44.880 45.100 0.005 0.000 0.635 15 G HN 0.834 nan 8.290 nan 0.000 0.495 16 G N 0.097 108.891 108.800 -0.010 0.000 2.631 16 G HA2 0.512 4.484 3.960 0.022 0.000 0.271 16 G HA3 0.512 4.484 3.960 0.022 0.000 0.271 16 G C 0.117 174.994 174.900 -0.037 0.000 1.302 16 G CA 0.959 46.045 45.100 -0.024 0.000 1.002 16 G HN 0.987 nan 8.290 nan 0.000 0.519 17 S N -1.122 114.545 115.700 -0.056 0.000 2.600 17 S HA 0.747 5.230 4.470 0.022 0.000 0.300 17 S C -0.969 173.562 174.600 -0.115 0.000 1.087 17 S CA -0.570 57.578 58.200 -0.088 0.000 0.965 17 S CB 1.673 64.825 63.200 -0.081 0.000 1.089 17 S HN 0.491 nan 8.310 nan 0.000 0.496 18 L N 1.761 122.880 121.223 -0.174 0.000 2.545 18 L HA 0.542 4.895 4.340 0.022 0.000 0.258 18 L C -1.401 175.315 176.870 -0.257 0.000 0.942 18 L CA -0.379 54.347 54.840 -0.190 0.000 0.855 18 L CB 2.211 44.153 42.059 -0.195 0.000 1.374 18 L HN 0.717 nan 8.230 nan 0.000 0.411 19 R N 3.301 123.677 120.500 -0.207 0.000 2.437 19 R HA 0.639 4.992 4.340 0.022 0.000 0.310 19 R C -1.506 174.683 176.300 -0.184 0.000 0.955 19 R CA -0.708 55.264 56.100 -0.214 0.000 0.851 19 R CB 1.667 31.883 30.300 -0.140 0.000 1.161 19 R HN 0.433 nan 8.270 nan 0.000 0.446 20 L N 1.604 122.664 121.223 -0.272 0.000 2.360 20 L HA 0.472 4.825 4.340 0.022 0.000 0.271 20 L C 0.039 176.951 176.870 0.070 0.000 1.057 20 L CA 0.144 54.859 54.840 -0.210 0.000 0.803 20 L CB 1.787 43.481 42.059 -0.609 0.000 1.207 20 L HN 0.543 nan 8.230 nan 0.000 0.445 21 S N 0.633 116.450 115.700 0.195 0.000 2.538 21 S HA 0.579 5.062 4.470 0.022 0.000 0.288 21 S C -1.371 173.367 174.600 0.231 0.000 1.108 21 S CA -0.573 57.761 58.200 0.223 0.000 0.971 21 S CB 1.121 64.410 63.200 0.149 0.000 1.041 21 S HN 0.732 nan 8.310 nan 0.000 0.483 22 c N 5.186 123.846 118.600 0.099 0.000 2.386 22 c HA 0.830 5.413 4.570 0.022 0.000 0.318 22 c C 0.260 174.247 174.090 -0.171 0.000 1.128 22 c CA -0.489 55.820 56.329 -0.032 0.000 1.438 22 c CB -0.989 41.397 42.510 -0.208 0.000 1.987 22 c HN 0.969 nan 8.230 nan 0.000 0.426 23 A N 4.828 127.563 122.820 -0.141 0.000 2.354 23 A HA 0.730 5.063 4.320 0.022 0.000 0.281 23 A C 0.413 177.867 177.584 -0.216 0.000 1.174 23 A CA 0.263 52.174 52.037 -0.210 0.000 0.828 23 A CB 0.332 19.252 19.000 -0.132 0.000 1.099 23 A HN 1.726 nan 8.150 nan 0.000 0.516 24 A N 2.569 125.164 122.820 -0.374 0.000 2.325 24 A HA 0.891 5.224 4.320 0.022 0.000 0.333 24 A C 0.249 177.643 177.584 -0.315 0.000 1.155 24 A CA 0.159 52.017 52.037 -0.297 0.000 0.814 24 A CB 0.912 19.649 19.000 -0.439 0.000 1.206 24 A HN 2.229 nan 8.150 nan 0.000 0.482 25 S N -0.506 115.103 115.700 -0.152 0.000 2.611 25 S HA 0.670 5.153 4.470 0.022 0.000 0.268 25 S C 0.350 174.961 174.600 0.018 0.000 1.156 25 S CA 0.280 58.391 58.200 -0.149 0.000 0.817 25 S CB 0.845 63.989 63.200 -0.093 0.000 1.122 25 S HN 2.666 nan 8.310 nan 0.000 0.466 26 G N 0.126 108.927 108.800 0.001 0.000 2.176 26 G HA2 -0.032 3.941 3.960 0.022 0.000 0.253 26 G HA3 -0.032 3.941 3.960 0.022 0.000 0.253 26 G C -0.166 174.867 174.900 0.223 0.000 0.979 26 G CA 0.814 45.969 45.100 0.092 0.000 0.641 26 G HN 2.059 nan 8.290 nan 0.000 0.530 27 F N -2.541 117.381 119.950 -0.046 0.000 2.779 27 F HA 0.680 5.220 4.527 0.022 0.000 0.316 27 F C 0.162 176.023 175.800 0.102 0.000 1.164 27 F CA -0.861 57.145 58.000 0.011 0.000 0.924 27 F CB 0.368 39.327 39.000 -0.070 0.000 1.348 27 F HN 0.322 nan 8.300 nan 0.000 0.467 28 T N 0.171 114.876 114.554 0.253 0.000 3.781 28 T HA 0.120 4.483 4.350 0.022 0.000 0.286 28 T C 0.839 175.625 174.700 0.144 0.000 1.277 28 T CA -0.218 61.959 62.100 0.128 0.000 1.136 28 T CB -0.960 68.002 68.868 0.158 0.000 1.202 28 T HN 0.604 nan 8.240 nan 0.000 0.884 29 F N 2.906 122.605 119.950 -0.417 0.000 2.106 29 F HA -0.270 4.269 4.527 0.020 0.000 0.299 29 F C 2.426 178.227 175.800 0.001 0.000 1.082 29 F CA 2.030 59.823 58.000 -0.346 0.000 1.244 29 F CB -0.785 37.931 39.000 -0.474 0.000 0.997 29 F HN 0.521 nan 8.300 nan 0.000 0.486 30 S N -0.853 114.787 115.700 -0.100 0.000 2.440 30 S HA -0.156 4.327 4.470 0.022 0.000 0.238 30 S C 1.718 176.216 174.600 -0.172 0.000 1.010 30 S CA 1.291 59.384 58.200 -0.179 0.000 0.972 30 S CB -0.727 62.438 63.200 -0.058 0.000 0.774 30 S HN 0.565 nan 8.310 nan 0.000 0.501 31 S N -0.576 115.067 115.700 -0.096 0.000 2.574 31 S HA 0.413 4.896 4.470 0.022 0.000 0.242 31 S C -0.274 174.132 174.600 -0.323 0.000 0.982 31 S CA -0.778 57.309 58.200 -0.188 0.000 0.977 31 S CB -0.278 62.808 63.200 -0.191 0.000 0.814 31 S HN 0.479 nan 8.310 nan 0.000 0.464 32 Y N 0.691 120.930 120.300 -0.103 0.000 2.602 32 Y HA 0.724 5.287 4.550 0.022 0.000 0.342 32 Y C 0.288 176.104 175.900 -0.140 0.000 1.029 32 Y CA -1.108 56.960 58.100 -0.053 0.000 1.080 32 Y CB 1.613 40.142 38.460 0.115 0.000 1.284 32 Y HN 0.239 nan 8.280 nan 0.000 0.485 33 A N 2.606 125.494 122.820 0.114 0.000 2.295 33 A HA 0.832 5.165 4.320 0.022 0.000 0.318 33 A C -0.923 176.690 177.584 0.048 0.000 1.134 33 A CA -0.610 51.421 52.037 -0.010 0.000 0.827 33 A CB 0.612 19.587 19.000 -0.042 0.000 1.136 33 A HN 0.592 nan 8.150 nan 0.000 0.493 34 M N 1.909 121.480 119.600 -0.049 0.000 2.464 34 M HA 0.445 4.938 4.480 0.022 0.000 0.308 34 M C -0.626 175.608 176.300 -0.110 0.000 1.127 34 M CA -0.214 55.084 55.300 -0.003 0.000 0.913 34 M CB 1.623 34.232 32.600 0.015 0.000 1.689 34 M HN 0.821 nan 8.290 nan 0.000 0.445 35 H N -0.294 118.726 119.070 -0.084 0.000 2.771 35 H HA 0.499 5.068 4.556 0.022 0.000 0.367 35 H C -1.470 173.776 175.328 -0.136 0.000 1.172 35 H CA -0.441 55.629 56.048 0.036 0.000 1.186 35 H CB 2.208 32.068 29.762 0.163 0.000 1.790 35 H HN 0.662 nan 8.280 nan 0.000 0.556 36 W N 0.971 122.419 121.300 0.246 0.000 2.739 36 W HA 0.488 5.156 4.660 0.014 0.000 0.331 36 W C -0.973 175.686 176.519 0.233 0.000 1.049 36 W CA -0.415 57.066 57.345 0.226 0.000 1.234 36 W CB 1.878 31.464 29.460 0.211 0.000 1.404 36 W HN 0.161 nan 8.180 nan 0.000 0.477 37 V N 3.578 123.833 119.914 0.567 0.000 3.078 37 V HA 0.667 4.800 4.120 0.022 0.000 0.311 37 V C -0.412 175.912 176.094 0.384 0.000 1.138 37 V CA -1.307 61.272 62.300 0.465 0.000 1.007 37 V CB 2.348 34.483 31.823 0.521 0.000 1.045 37 V HN 0.601 nan 8.190 nan 0.000 0.432 38 R N 1.872 122.463 120.500 0.153 0.000 2.836 38 R HA 0.817 5.170 4.340 0.022 0.000 0.269 38 R C -1.348 174.948 176.300 -0.007 0.000 1.010 38 R CA -0.971 55.012 56.100 -0.195 0.000 0.930 38 R CB 2.326 32.134 30.300 -0.819 0.000 1.218 38 R HN 0.616 nan 8.270 nan 0.000 0.473 39 Q N 1.349 121.110 119.800 -0.065 0.000 2.309 39 Q HA 0.450 4.803 4.340 0.022 0.000 0.254 39 Q C -1.426 174.564 176.000 -0.018 0.000 0.938 39 Q CA -0.520 55.302 55.803 0.032 0.000 0.789 39 Q CB 2.231 31.062 28.738 0.156 0.000 1.313 39 Q HN 0.851 nan 8.270 nan 0.000 0.438 40 A N 4.636 127.449 122.820 -0.012 0.000 2.425 40 A HA 0.458 4.791 4.320 0.022 0.000 0.242 40 A C -2.286 175.306 177.584 0.013 0.000 1.077 40 A CA -0.958 51.077 52.037 -0.004 0.000 0.781 40 A CB -0.193 18.812 19.000 0.008 0.000 1.020 40 A HN 0.568 nan 8.150 nan 0.000 0.494 41 P HA 0.217 nan 4.420 nan 0.000 0.258 41 P C 0.951 178.263 177.300 0.019 0.000 1.187 41 P CA 1.975 65.087 63.100 0.019 0.000 0.767 41 P CB 0.361 32.072 31.700 0.019 0.000 0.770 42 G N 1.698 110.510 108.800 0.020 0.000 2.184 42 G HA2 -0.264 3.709 3.960 0.022 0.000 0.264 42 G HA3 -0.264 3.709 3.960 0.022 0.000 0.264 42 G C 0.362 175.272 174.900 0.017 0.000 0.975 42 G CA 0.337 45.447 45.100 0.017 0.000 0.642 42 G HN 0.477 nan 8.290 nan 0.000 0.536 43 K N -0.006 120.407 120.400 0.021 0.000 2.450 43 K HA 0.763 5.096 4.320 0.022 0.000 0.248 43 K C 1.239 177.855 176.600 0.027 0.000 1.056 43 K CA 0.240 56.540 56.287 0.022 0.000 0.974 43 K CB 0.364 32.879 32.500 0.024 0.000 1.334 43 K HN 0.364 nan 8.250 nan 0.000 0.516 44 G N -0.243 108.575 108.800 0.031 0.000 2.531 44 G HA2 0.408 4.381 3.960 0.022 0.000 0.281 44 G HA3 0.408 4.381 3.960 0.022 0.000 0.281 44 G C -1.079 173.858 174.900 0.061 0.000 1.382 44 G CA -0.390 44.731 45.100 0.035 0.000 1.045 44 G HN 0.192 nan 8.290 nan 0.000 0.533 45 L N 0.244 121.510 121.223 0.073 0.000 2.350 45 L HA 0.440 4.792 4.340 0.022 0.000 0.275 45 L C 0.204 177.167 176.870 0.155 0.000 1.099 45 L CA -0.136 54.782 54.840 0.129 0.000 0.808 45 L CB 1.130 43.268 42.059 0.131 0.000 1.149 45 L HN 0.536 nan 8.230 nan 0.000 0.442 46 E N 2.120 122.438 120.200 0.195 0.000 2.274 46 E HA 0.112 4.475 4.350 0.022 0.000 0.269 46 E C -1.635 175.149 176.600 0.307 0.000 0.891 46 E CA -0.698 55.832 56.400 0.216 0.000 0.784 46 E CB 1.578 31.361 29.700 0.139 0.000 1.225 46 E HN 0.500 nan 8.360 nan 0.000 0.412 47 W N 4.723 126.128 121.300 0.175 0.000 2.190 47 W HA 0.209 4.873 4.660 0.006 0.000 0.330 47 W C 0.477 177.150 176.519 0.258 0.000 1.299 47 W CA 0.134 57.616 57.345 0.230 0.000 1.215 47 W CB 0.931 30.511 29.460 0.200 0.000 1.147 47 W HN 0.368 nan 8.180 nan 0.000 0.563 48 V N 3.302 122.931 119.914 -0.475 0.000 3.058 48 V HA 0.686 4.819 4.120 0.022 0.000 0.233 48 V C 0.195 175.799 176.094 -0.818 0.000 1.255 48 V CA 0.694 62.732 62.300 -0.437 0.000 1.267 48 V CB -0.231 31.672 31.823 0.134 0.000 1.049 48 V HN 1.020 nan 8.190 nan 0.000 0.486 49 A N -0.567 121.851 122.820 -0.670 0.000 2.612 49 A HA 0.841 5.174 4.320 0.022 0.000 0.293 49 A C -1.561 176.060 177.584 0.062 0.000 1.075 49 A CA 0.127 51.947 52.037 -0.361 0.000 0.680 49 A CB 1.979 20.938 19.000 -0.069 0.000 1.279 49 A HN 1.271 nan 8.150 nan 0.000 0.411 50 V N 1.677 121.653 119.914 0.104 0.000 2.808 50 V HA 0.766 4.899 4.120 0.022 0.000 0.308 50 V C -1.552 174.499 176.094 -0.071 0.000 1.099 50 V CA -0.497 61.799 62.300 -0.008 0.000 0.920 50 V CB 1.661 33.466 31.823 -0.031 0.000 1.014 50 V HN 1.091 nan 8.190 nan 0.000 0.425 51 I N 5.528 126.027 120.570 -0.119 0.000 2.498 51 I HA 0.635 4.818 4.170 0.022 0.000 0.290 51 I C 0.447 176.492 176.117 -0.120 0.000 1.032 51 I CA -0.196 61.050 61.300 -0.091 0.000 1.073 51 I CB 2.374 40.358 38.000 -0.027 0.000 1.251 51 I HN 0.889 nan 8.210 nan 0.000 0.426 52 S N 3.960 119.595 115.700 -0.109 0.000 2.596 52 S HA 0.105 4.587 4.470 0.022 0.000 0.260 52 S C 1.357 175.877 174.600 -0.133 0.000 1.336 52 S CA -0.006 58.120 58.200 -0.123 0.000 0.993 52 S CB 1.266 64.403 63.200 -0.105 0.000 0.923 52 S HN 0.806 nan 8.310 nan 0.000 0.567 53 S N 1.077 116.685 115.700 -0.153 0.000 2.368 53 S HA -0.252 4.231 4.470 0.022 0.000 0.226 53 S C 1.071 175.572 174.600 -0.165 0.000 1.044 53 S CA 1.499 59.587 58.200 -0.187 0.000 1.062 53 S CB -1.264 61.823 63.200 -0.187 0.000 0.931 53 S HN 0.948 nan 8.310 nan 0.000 0.440 54 D N 0.677 121.003 120.400 -0.122 0.000 2.319 54 D HA 0.320 4.973 4.640 0.022 0.000 0.230 54 D C 1.327 177.589 176.300 -0.062 0.000 1.094 54 D CA 0.464 54.411 54.000 -0.087 0.000 0.856 54 D CB -0.842 39.912 40.800 -0.076 0.000 0.915 54 D HN 0.626 nan 8.370 nan 0.000 0.517 55 G N -0.304 108.456 108.800 -0.067 0.000 2.196 55 G HA2 -0.332 3.641 3.960 0.022 0.000 0.268 55 G HA3 -0.332 3.641 3.960 0.022 0.000 0.268 55 G C 1.230 176.103 174.900 -0.044 0.000 0.975 55 G CA 0.462 45.539 45.100 -0.038 0.000 0.648 55 G HN 0.656 nan 8.290 nan 0.000 0.538 56 G N -0.331 108.434 108.800 -0.058 0.000 2.422 56 G HA2 0.092 4.065 3.960 0.022 0.000 0.218 56 G HA3 0.092 4.065 3.960 0.022 0.000 0.218 56 G C 0.572 175.423 174.900 -0.082 0.000 1.146 56 G CA 1.024 46.089 45.100 -0.058 0.000 0.769 56 G HN 0.659 nan 8.290 nan 0.000 0.547 57 N N -0.658 117.978 118.700 -0.107 0.000 2.269 57 N HA 0.567 5.320 4.740 0.022 0.000 0.304 57 N C -1.237 174.125 175.510 -0.248 0.000 1.072 57 N CA -0.593 52.340 53.050 -0.195 0.000 0.802 57 N CB 1.880 40.288 38.487 -0.130 0.000 1.348 57 N HN 0.015 nan 8.380 nan 0.000 0.484 58 K N 1.772 121.912 120.400 -0.432 0.000 2.498 58 K HA 0.450 4.783 4.320 0.022 0.000 0.254 58 K C -1.740 174.501 176.600 -0.599 0.000 0.933 58 K CA -0.714 55.341 56.287 -0.387 0.000 0.806 58 K CB 2.028 34.395 32.500 -0.220 0.000 1.301 58 K HN 0.440 nan 8.250 nan 0.000 0.432 59 Y N 0.670 120.837 120.300 -0.221 0.000 2.492 59 Y HA 0.442 5.005 4.550 0.022 0.000 0.346 59 Y C -0.911 174.887 175.900 -0.170 0.000 0.997 59 Y CA -0.862 57.256 58.100 0.031 0.000 1.025 59 Y CB 1.790 40.464 38.460 0.357 0.000 1.263 59 Y HN 0.463 nan 8.280 nan 0.000 0.454 60 Y N -0.674 119.808 120.300 0.303 0.000 2.576 60 Y HA 0.563 5.125 4.550 0.019 0.000 0.346 60 Y C 0.121 176.058 175.900 0.062 0.000 1.018 60 Y CA -1.638 56.484 58.100 0.035 0.000 1.050 60 Y CB 1.885 40.346 38.460 0.001 0.000 1.280 60 Y HN 0.558 nan 8.280 nan 0.000 0.474 61 T N -2.342 112.244 114.554 0.053 0.000 2.899 61 T HA 0.080 4.443 4.350 0.022 0.000 0.295 61 T C 0.307 175.064 174.700 0.095 0.000 1.033 61 T CA -0.535 61.649 62.100 0.140 0.000 1.084 61 T CB 0.840 69.757 68.868 0.082 0.000 0.979 61 T HN 0.568 nan 8.240 nan 0.000 0.532 62 D N 1.579 122.042 120.400 0.105 0.000 2.157 62 D HA -0.194 4.459 4.640 0.022 0.000 0.191 62 D C 2.338 178.626 176.300 -0.020 0.000 1.004 62 D CA 2.155 56.184 54.000 0.049 0.000 0.854 62 D CB -0.664 40.168 40.800 0.054 0.000 0.936 62 D HN 0.761 nan 8.370 nan 0.000 0.446 63 S N -0.341 115.339 115.700 -0.033 0.000 2.440 63 S HA -0.160 4.323 4.470 0.022 0.000 0.240 63 S C 1.844 176.316 174.600 -0.212 0.000 1.014 63 S CA 1.339 59.485 58.200 -0.089 0.000 0.980 63 S CB -0.467 62.697 63.200 -0.060 0.000 0.775 63 S HN 0.332 nan 8.310 nan 0.000 0.499 64 V N -3.727 116.014 119.914 -0.289 0.000 3.432 64 V HA 0.390 4.523 4.120 0.022 0.000 0.298 64 V C 0.113 175.950 176.094 -0.428 0.000 1.464 64 V CA -0.790 61.164 62.300 -0.576 0.000 1.046 64 V CB -0.318 30.845 31.823 -1.101 0.000 0.887 64 V HN 0.079 nan 8.190 nan 0.000 0.441 65 K N 2.247 122.492 120.400 -0.258 0.000 2.453 65 K HA 0.323 4.656 4.320 0.022 0.000 0.280 65 K C 1.356 177.816 176.600 -0.233 0.000 1.045 65 K CA 1.218 57.350 56.287 -0.257 0.000 1.059 65 K CB 0.474 32.907 32.500 -0.112 0.000 0.901 65 K HN 0.830 nan 8.250 nan 0.000 0.475 66 G N 3.595 112.227 108.800 -0.280 0.000 2.258 66 G HA2 -0.321 3.652 3.960 0.022 0.000 0.233 66 G HA3 -0.321 3.652 3.960 0.022 0.000 0.233 66 G C 1.073 175.899 174.900 -0.124 0.000 1.006 66 G CA 0.227 45.223 45.100 -0.172 0.000 0.620 66 G HN 0.615 nan 8.290 nan 0.000 0.511 67 R N -1.038 119.386 120.500 -0.126 0.000 2.167 67 R HA 0.403 4.756 4.340 0.022 0.000 0.201 67 R C 0.268 176.750 176.300 0.304 0.000 1.024 67 R CA 0.442 56.562 56.100 0.035 0.000 1.053 67 R CB 0.197 30.492 30.300 -0.009 0.000 0.987 67 R HN 0.259 nan 8.270 nan 0.000 0.493 68 F N 0.252 120.088 119.950 -0.189 0.000 2.458 68 F HA 0.436 4.974 4.527 0.019 0.000 0.330 68 F C 0.113 175.823 175.800 -0.150 0.000 1.082 68 F CA -1.290 56.623 58.000 -0.145 0.000 0.995 68 F CB 1.971 40.930 39.000 -0.069 0.000 1.170 68 F HN -0.315 nan 8.300 nan 0.000 0.478 69 T N 4.063 118.717 114.554 0.168 0.000 2.937 69 T HA 0.469 4.832 4.350 0.022 0.000 0.297 69 T C -0.623 174.223 174.700 0.242 0.000 0.991 69 T CA -0.372 61.856 62.100 0.213 0.000 0.990 69 T CB 1.402 70.315 68.868 0.076 0.000 0.991 69 T HN 0.490 nan 8.240 nan 0.000 0.440 70 I N 3.630 124.417 120.570 0.362 0.000 2.428 70 I HA 0.720 4.903 4.170 0.022 0.000 0.296 70 I C -0.068 176.176 176.117 0.212 0.000 0.985 70 I CA 0.068 61.516 61.300 0.245 0.000 1.260 70 I CB 0.890 39.004 38.000 0.189 0.000 1.389 70 I HN 0.817 nan 8.210 nan 0.000 0.484 71 S N 6.487 122.346 115.700 0.265 0.000 2.643 71 S HA 0.779 5.262 4.470 0.022 0.000 0.270 71 S C -1.016 173.801 174.600 0.361 0.000 1.166 71 S CA -1.063 57.292 58.200 0.259 0.000 0.815 71 S CB 2.127 65.457 63.200 0.217 0.000 1.139 71 S HN 0.893 nan 8.310 nan 0.000 0.472 72 R N 0.226 120.915 120.500 0.315 0.000 2.734 72 R HA 0.614 4.967 4.340 0.022 0.000 0.271 72 R C -1.751 174.731 176.300 0.304 0.000 1.021 72 R CA -0.896 55.385 56.100 0.301 0.000 0.893 72 R CB 1.240 31.676 30.300 0.227 0.000 1.244 72 R HN 0.650 nan 8.270 nan 0.000 0.464 73 N N 1.092 119.967 118.700 0.291 0.000 2.682 73 N HA 0.085 4.838 4.740 0.022 0.000 0.252 73 N C -0.920 174.732 175.510 0.236 0.000 1.081 73 N CA -0.333 52.862 53.050 0.241 0.000 0.844 73 N CB 1.277 39.921 38.487 0.261 0.000 1.167 73 N HN 0.622 nan 8.380 nan 0.000 0.523 74 D N 1.201 121.729 120.400 0.213 0.000 2.379 74 D HA 0.026 4.679 4.640 0.022 0.000 0.243 74 D C 0.769 177.153 176.300 0.139 0.000 1.088 74 D CA 0.651 54.785 54.000 0.223 0.000 0.925 74 D CB 0.499 41.346 40.800 0.078 0.000 0.888 74 D HN 0.396 nan 8.370 nan 0.000 0.529 75 S N -0.396 115.364 115.700 0.100 0.000 2.591 75 S HA 0.091 4.574 4.470 0.022 0.000 0.235 75 S C 1.592 176.202 174.600 0.017 0.000 1.074 75 S CA -0.010 58.220 58.200 0.051 0.000 0.925 75 S CB 0.659 63.887 63.200 0.046 0.000 0.818 75 S HN 0.123 nan 8.310 nan 0.000 0.535 76 K N 1.309 121.715 120.400 0.010 0.000 2.404 76 K HA 0.259 4.592 4.320 0.022 0.000 0.194 76 K C -0.555 175.947 176.600 -0.164 0.000 1.023 76 K CA -0.048 56.210 56.287 -0.048 0.000 1.094 76 K CB -0.085 32.409 32.500 -0.011 0.000 0.841 76 K HN 0.323 nan 8.250 nan 0.000 0.523 77 N N 1.238 119.822 118.700 -0.194 0.000 2.738 77 N HA -0.140 4.613 4.740 0.022 0.000 0.249 77 N C -1.286 173.659 175.510 -0.941 0.000 1.047 77 N CA 0.416 53.095 53.050 -0.618 0.000 0.707 77 N CB -0.710 37.464 38.487 -0.522 0.000 0.937 77 N HN 0.066 nan 8.380 nan 0.000 0.545 78 T N 0.637 114.816 114.554 -0.625 0.000 2.876 78 T HA 0.600 4.963 4.350 0.022 0.000 0.289 78 T C -0.699 173.703 174.700 -0.496 0.000 1.014 78 T CA -0.581 61.152 62.100 -0.611 0.000 0.986 78 T CB 2.342 70.889 68.868 -0.534 0.000 1.021 78 T HN 0.186 nan 8.240 nan 0.000 0.458 79 L N 3.216 124.191 121.223 -0.414 0.000 2.329 79 L HA 0.736 5.089 4.340 0.022 0.000 0.279 79 L C -1.792 175.001 176.870 -0.127 0.000 1.014 79 L CA -0.479 54.297 54.840 -0.107 0.000 0.814 79 L CB 0.744 42.832 42.059 0.049 0.000 1.257 79 L HN 0.636 nan 8.230 nan 0.000 0.424 80 Y N 4.461 124.966 120.300 0.342 0.000 2.602 80 Y HA 0.749 5.311 4.550 0.021 0.000 0.342 80 Y C -0.934 175.086 175.900 0.200 0.000 1.029 80 Y CA -1.040 57.217 58.100 0.263 0.000 1.080 80 Y CB 1.849 40.370 38.460 0.102 0.000 1.284 80 Y HN 0.502 nan 8.280 nan 0.000 0.485 81 L N 2.377 123.613 121.223 0.022 0.000 2.504 81 L HA 0.449 4.801 4.340 0.022 0.000 0.265 81 L C -1.282 175.351 176.870 -0.394 0.000 0.975 81 L CA -0.630 53.970 54.840 -0.399 0.000 0.864 81 L CB 1.542 42.840 42.059 -1.268 0.000 1.212 81 L HN 0.671 nan 8.230 nan 0.000 0.416 82 Q N 4.866 124.516 119.800 -0.251 0.000 2.322 82 Q HA 0.620 4.973 4.340 0.022 0.000 0.256 82 Q C -1.350 174.426 176.000 -0.374 0.000 0.960 82 Q CA 0.274 55.921 55.803 -0.260 0.000 0.934 82 Q CB 0.996 29.650 28.738 -0.140 0.000 1.200 82 Q HN 0.669 nan 8.270 nan 0.000 0.435 83 M N 3.757 123.040 119.600 -0.528 0.000 2.205 83 M HA 0.454 4.947 4.480 0.022 0.000 0.344 83 M C -0.799 175.348 176.300 -0.256 0.000 1.085 83 M CA -0.381 54.504 55.300 -0.691 0.000 1.001 83 M CB 1.616 33.542 32.600 -1.123 0.000 1.626 83 M HN 0.536 nan 8.290 nan 0.000 0.442 84 N N -0.052 118.628 118.700 -0.033 0.000 2.292 84 N HA 0.514 5.267 4.740 0.022 0.000 0.303 84 N C -0.791 174.764 175.510 0.074 0.000 1.140 84 N CA -0.774 52.278 53.050 0.003 0.000 0.788 84 N CB 1.924 40.411 38.487 -0.000 0.000 1.361 84 N HN 0.675 nan 8.380 nan 0.000 0.489 85 S N 0.102 115.822 115.700 0.034 0.000 3.706 85 S HA -0.159 4.324 4.470 0.022 0.000 0.363 85 S C -0.205 174.438 174.600 0.072 0.000 0.999 85 S CA -0.000 58.224 58.200 0.041 0.000 1.143 85 S CB -1.554 61.666 63.200 0.033 0.000 0.902 85 S HN 0.417 nan 8.310 nan 0.000 0.476 86 L N 1.510 122.771 121.223 0.064 0.000 2.534 86 L HA 0.128 4.481 4.340 0.022 0.000 0.271 86 L C 1.245 178.156 176.870 0.068 0.000 1.178 86 L CA 0.601 55.493 54.840 0.087 0.000 0.907 86 L CB 0.116 42.199 42.059 0.041 0.000 1.164 86 L HN 0.320 nan 8.230 nan 0.000 0.482 87 R N 0.942 121.492 120.500 0.083 0.000 2.596 87 R HA 0.226 4.579 4.340 0.022 0.000 0.267 87 R C 1.304 177.641 176.300 0.062 0.000 1.026 87 R CA -0.196 55.938 56.100 0.056 0.000 1.087 87 R CB 1.009 31.335 30.300 0.044 0.000 1.132 87 R HN 0.676 nan 8.270 nan 0.000 0.531 88 T N -2.123 112.457 114.554 0.045 0.000 3.007 88 T HA -0.085 4.278 4.350 0.022 0.000 0.270 88 T C 0.864 175.594 174.700 0.050 0.000 1.107 88 T CA 1.050 63.177 62.100 0.044 0.000 1.118 88 T CB -0.077 68.810 68.868 0.031 0.000 0.889 88 T HN 0.552 nan 8.240 nan 0.000 0.506 89 E N 1.107 121.338 120.200 0.052 0.000 2.502 89 E HA 0.056 4.419 4.350 0.022 0.000 0.194 89 E C 1.121 177.766 176.600 0.076 0.000 1.062 89 E CA 0.289 56.719 56.400 0.051 0.000 0.867 89 E CB 0.087 29.809 29.700 0.036 0.000 0.888 89 E HN 0.558 nan 8.360 nan 0.000 0.510 90 D N -0.137 120.332 120.400 0.114 0.000 2.360 90 D HA -0.007 4.646 4.640 0.022 0.000 0.210 90 D C -0.013 176.397 176.300 0.183 0.000 1.047 90 D CA 0.273 54.389 54.000 0.192 0.000 0.854 90 D CB 0.172 41.150 40.800 0.297 0.000 0.936 90 D HN -0.023 nan 8.370 nan 0.000 0.514 91 T N 1.821 116.445 114.554 0.117 0.000 2.750 91 T HA 0.343 4.706 4.350 0.022 0.000 0.277 91 T C 0.256 174.993 174.700 0.062 0.000 0.996 91 T CA 0.318 62.475 62.100 0.095 0.000 1.195 91 T CB 0.307 69.210 68.868 0.059 0.000 0.963 91 T HN 0.206 nan 8.240 nan 0.000 0.516 92 A N 3.305 126.163 122.820 0.063 0.000 2.522 92 A HA 0.581 4.914 4.320 0.022 0.000 0.291 92 A C -1.134 176.412 177.584 -0.063 0.000 1.039 92 A CA -0.817 51.183 52.037 -0.061 0.000 0.643 92 A CB 0.853 19.711 19.000 -0.236 0.000 1.310 92 A HN 0.546 nan 8.150 nan 0.000 0.436 93 V N 0.984 120.806 119.914 -0.154 0.000 2.407 93 V HA 0.514 4.647 4.120 0.022 0.000 0.278 93 V C -0.878 175.000 176.094 -0.360 0.000 1.037 93 V CA 0.053 62.244 62.300 -0.181 0.000 0.900 93 V CB 0.587 32.262 31.823 -0.245 0.000 0.983 93 V HN 0.589 nan 8.190 nan 0.000 0.459 94 F N 4.574 124.428 119.950 -0.160 0.000 2.421 94 F HA 0.631 5.183 4.527 0.042 0.000 0.337 94 F C -0.225 175.587 175.800 0.020 0.000 1.105 94 F CA -0.380 57.642 58.000 0.036 0.000 1.049 94 F CB 1.275 40.361 39.000 0.143 0.000 1.139 94 F HN 0.351 nan 8.300 nan 0.000 0.479 95 Y N 1.203 121.846 120.300 0.570 0.000 2.446 95 Y HA 0.528 5.084 4.550 0.011 0.000 0.345 95 Y C -0.124 175.872 175.900 0.160 0.000 0.984 95 Y CA -1.575 56.767 58.100 0.403 0.000 1.058 95 Y CB 1.563 40.325 38.460 0.504 0.000 1.220 95 Y HN 0.682 nan 8.280 nan 0.000 0.455 96 c N 0.765 119.354 118.600 -0.018 0.000 2.355 96 c HA 1.008 5.591 4.570 0.022 0.000 0.332 96 c C 0.032 173.933 174.090 -0.315 0.000 1.255 96 c CA -0.798 55.236 56.329 -0.492 0.000 1.792 96 c CB -0.024 41.978 42.510 -0.847 0.000 2.300 96 c HN 0.992 nan 8.230 nan 0.000 0.515 97 A N 3.155 125.710 122.820 -0.442 0.000 2.401 97 A HA 0.817 5.150 4.320 0.022 0.000 0.310 97 A C -0.316 177.072 177.584 -0.326 0.000 1.075 97 A CA -0.757 50.898 52.037 -0.636 0.000 0.746 97 A CB 0.927 19.107 19.000 -1.366 0.000 1.277 97 A HN 1.009 nan 8.150 nan 0.000 0.425 98 R N 0.946 121.276 120.500 -0.284 0.000 2.491 98 R HA 0.392 4.745 4.340 0.022 0.000 0.283 98 R C 0.926 177.186 176.300 -0.066 0.000 1.072 98 R CA 0.880 56.870 56.100 -0.184 0.000 1.048 98 R CB 0.638 30.712 30.300 -0.377 0.000 0.983 98 R HN 0.901 nan 8.270 nan 0.000 0.450 99 G N 2.613 111.490 108.800 0.127 0.000 2.928 99 G HA2 -0.007 3.966 3.960 0.022 0.000 0.163 99 G HA3 -0.007 3.966 3.960 0.022 0.000 0.163 99 G C -0.523 174.508 174.900 0.219 0.000 1.573 99 G CA -0.497 44.749 45.100 0.243 0.000 1.084 99 G HN 0.805 nan 8.290 nan 0.000 0.569 100 N N 1.238 120.054 118.700 0.192 0.000 2.492 100 N HA 0.431 5.184 4.740 0.022 0.000 0.289 100 N C -2.910 172.643 175.510 0.071 0.000 1.133 100 N CA -1.334 51.796 53.050 0.133 0.000 0.961 100 N CB 2.517 41.023 38.487 0.032 0.000 1.186 100 N HN 0.195 nan 8.380 nan 0.000 0.493 101 P HA 0.429 nan 4.420 nan 0.000 0.281 101 P C -2.803 174.346 177.300 -0.252 0.000 1.281 101 P CA -1.555 61.310 63.100 -0.392 0.000 0.811 101 P CB -0.129 31.434 31.700 -0.229 0.000 1.154 102 P HA 0.048 nan 4.420 nan 0.000 0.269 102 P C -0.881 176.364 177.300 -0.091 0.000 1.209 102 P CA 0.632 63.563 63.100 -0.282 0.000 0.776 102 P CB -0.387 31.134 31.700 -0.299 0.000 0.876 103 Y N -0.668 119.586 120.300 -0.076 0.000 3.091 103 Y HA -0.172 4.391 4.550 0.022 0.000 0.189 103 Y C 0.321 176.198 175.900 -0.040 0.000 1.520 103 Y CA 1.025 59.094 58.100 -0.051 0.000 1.121 103 Y CB -2.596 35.839 38.460 -0.043 0.000 1.411 103 Y HN 0.471 nan 8.280 nan 0.000 0.459 104 S N -2.792 112.938 115.700 0.050 0.000 2.578 104 S HA 0.599 5.082 4.470 0.022 0.000 0.272 104 S C -0.301 174.300 174.600 0.002 0.000 1.145 104 S CA -0.691 57.531 58.200 0.036 0.000 0.835 104 S CB 1.551 64.771 63.200 0.034 0.000 1.104 104 S HN 0.810 nan 8.310 nan 0.000 0.458 105 S N 0.454 116.165 115.700 0.019 0.000 2.702 105 S HA 0.211 4.694 4.470 0.022 0.000 0.314 105 S C 1.653 176.231 174.600 -0.037 0.000 1.244 105 S CA 0.350 58.560 58.200 0.017 0.000 1.058 105 S CB -0.468 62.771 63.200 0.064 0.000 0.783 105 S HN 1.498 nan 8.310 nan 0.000 0.503 106 G N 3.603 112.320 108.800 -0.139 0.000 2.527 106 G HA2 -0.162 3.811 3.960 0.022 0.000 0.219 106 G HA3 -0.162 3.811 3.960 0.022 0.000 0.219 106 G C 0.584 175.191 174.900 -0.488 0.000 1.117 106 G CA 0.249 45.146 45.100 -0.338 0.000 0.759 106 G HN 0.891 nan 8.290 nan 0.000 0.556 107 W N 0.431 121.713 121.300 -0.030 0.000 3.132 107 W HA 0.462 5.137 4.660 0.026 0.000 0.364 107 W C 1.466 177.958 176.519 -0.044 0.000 1.129 107 W CA -0.692 56.624 57.345 -0.049 0.000 1.815 107 W CB 0.526 29.913 29.460 -0.122 0.000 1.099 107 W HN 0.174 nan 8.180 nan 0.000 0.605 108 G N 0.401 109.274 108.800 0.121 0.000 2.616 108 G HA2 0.504 4.477 3.960 0.022 0.000 0.268 108 G HA3 0.504 4.477 3.960 0.022 0.000 0.268 108 G C 0.548 175.483 174.900 0.058 0.000 1.213 108 G CA 0.464 45.611 45.100 0.080 0.000 0.926 108 G HN 0.396 nan 8.290 nan 0.000 0.523 109 G N -1.329 107.495 108.800 0.040 0.000 2.445 109 G HA2 0.411 4.384 3.960 0.022 0.000 0.212 109 G HA3 0.411 4.384 3.960 0.022 0.000 0.212 109 G C 0.980 175.860 174.900 -0.034 0.000 1.217 109 G CA 0.874 45.986 45.100 0.019 0.000 1.002 109 G HN 2.640 nan 8.290 nan 0.000 0.574 110 G N -0.794 107.944 108.800 -0.104 0.000 2.149 110 G HA2 0.064 4.037 3.960 0.022 0.000 0.235 110 G HA3 0.064 4.037 3.960 0.022 0.000 0.235 110 G C 0.653 175.613 174.900 0.100 0.000 1.018 110 G CA 1.371 46.416 45.100 -0.092 0.000 0.728 110 G HN 2.086 nan 8.290 nan 0.000 0.508 111 D N -1.107 119.289 120.400 -0.006 0.000 2.277 111 D HA 0.168 4.821 4.640 0.022 0.000 0.209 111 D C 0.592 176.785 176.300 -0.179 0.000 0.970 111 D CA 0.694 54.640 54.000 -0.089 0.000 0.874 111 D CB 0.044 40.728 40.800 -0.195 0.000 0.982 111 D HN 0.490 nan 8.370 nan 0.000 0.504 112 Y N -0.897 119.411 120.300 0.014 0.000 2.376 112 Y HA 0.465 5.028 4.550 0.022 0.000 0.340 112 Y C -0.771 175.143 175.900 0.024 0.000 0.965 112 Y CA -1.182 56.947 58.100 0.049 0.000 1.078 112 Y CB 1.487 39.847 38.460 -0.166 0.000 1.193 112 Y HN -0.212 nan 8.280 nan 0.000 0.452 113 W N 0.709 122.047 121.300 0.062 0.000 2.902 113 W HA 0.725 5.395 4.660 0.016 0.000 0.346 113 W C 0.251 176.817 176.519 0.078 0.000 1.139 113 W CA -1.388 55.977 57.345 0.033 0.000 1.139 113 W CB 0.916 30.339 29.460 -0.062 0.000 1.439 113 W HN 0.642 nan 8.180 nan 0.000 0.558 114 G N 0.454 109.463 108.800 0.348 0.000 2.525 114 G HA2 0.324 4.297 3.960 0.022 0.000 0.287 114 G HA3 0.324 4.297 3.960 0.022 0.000 0.287 114 G C 0.482 175.594 174.900 0.353 0.000 1.350 114 G CA -0.251 45.011 45.100 0.270 0.000 1.039 114 G HN 0.440 nan 8.290 nan 0.000 0.513 115 Q N -0.618 119.348 119.800 0.276 0.000 2.354 115 Q HA 0.277 4.630 4.340 0.022 0.000 0.203 115 Q C 0.871 177.077 176.000 0.343 0.000 0.933 115 Q CA 1.152 57.123 55.803 0.280 0.000 0.901 115 Q CB -0.303 28.536 28.738 0.169 0.000 1.007 115 Q HN 1.885 nan 8.270 nan 0.000 0.495 116 G N 1.023 109.981 108.800 0.264 0.000 2.692 116 G HA2 -0.117 3.856 3.960 0.022 0.000 0.686 116 G HA3 -0.117 3.856 3.960 0.022 0.000 0.686 116 G C -0.560 174.367 174.900 0.045 0.000 1.243 116 G CA -0.259 44.876 45.100 0.059 0.000 0.782 116 G HN 0.551 nan 8.290 nan 0.000 0.625 117 T N -0.802 113.786 114.554 0.057 0.000 2.863 117 T HA 0.748 5.111 4.350 0.022 0.000 0.285 117 T C 0.375 175.119 174.700 0.073 0.000 1.009 117 T CA -0.217 61.926 62.100 0.072 0.000 0.989 117 T CB 1.877 70.801 68.868 0.094 0.000 1.004 117 T HN 1.556 nan 8.240 nan 0.000 0.455 118 M N 1.825 121.459 119.600 0.057 0.000 2.268 118 M HA 0.731 5.224 4.480 0.022 0.000 0.344 118 M C -0.532 175.820 176.300 0.086 0.000 1.106 118 M CA -1.182 54.162 55.300 0.074 0.000 1.010 118 M CB 1.709 34.331 32.600 0.037 0.000 1.649 118 M HN 0.530 nan 8.290 nan 0.000 0.443 119 V N 1.514 121.515 119.914 0.145 0.000 2.398 119 V HA 0.731 4.864 4.120 0.022 0.000 0.286 119 V C -0.496 175.655 176.094 0.095 0.000 1.026 119 V CA 0.051 62.410 62.300 0.098 0.000 0.868 119 V CB 1.305 33.183 31.823 0.091 0.000 0.982 119 V HN 1.021 nan 8.190 nan 0.000 0.443 120 T N 5.286 119.872 114.554 0.054 0.000 2.912 120 T HA 0.401 4.764 4.350 0.022 0.000 0.326 120 T C -0.574 174.148 174.700 0.036 0.000 1.080 120 T CA -0.139 61.989 62.100 0.047 0.000 1.000 120 T CB 0.854 69.742 68.868 0.034 0.000 1.008 120 T HN 1.635 nan 8.240 nan 0.000 0.473 121 V N 5.797 125.738 119.914 0.044 0.000 2.372 121 V HA 0.770 4.903 4.120 0.022 0.000 0.261 121 V C -0.235 175.876 176.094 0.028 0.000 1.055 121 V CA 0.593 62.913 62.300 0.033 0.000 0.930 121 V CB -0.179 31.670 31.823 0.044 0.000 1.031 121 V HN 1.115 nan 8.190 nan 0.000 0.479 122 S N 4.402 120.113 115.700 0.019 0.000 2.643 122 S HA 0.717 5.200 4.470 0.022 0.000 0.270 122 S C -0.642 173.965 174.600 0.010 0.000 1.166 122 S CA -0.184 58.026 58.200 0.016 0.000 0.815 122 S CB 1.838 65.048 63.200 0.016 0.000 1.139 122 S HN 1.009 nan 8.310 nan 0.000 0.472 123 S N 0.000 115.705 115.700 0.009 0.000 2.498 123 S HA 0.000 4.483 4.470 0.022 0.000 0.327 123 S CA 0.000 58.204 58.200 0.006 0.000 1.107 123 S CB 0.000 63.203 63.200 0.005 0.000 0.593 123 S HN 0.000 nan 8.310 nan 0.000 0.517