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 1cjf_1_A DATA FIRST_RESID 2 DATA SEQUENCE GWNAYIDNLM ADGTCQDAAI VGYKDSPSVW AAVPGKTFVN ITPAEVGVLV DATA SEQUENCE GKDRSSFYVN GLTLGGQKCS VIRDSLLQDG EFSMDLRTKS TGGAPTFNVT DATA SEQUENCE VTKTDKTLVL LMGKEGVHGG LINKKCYEMA SHLRRSQY 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 2 G C 0.000 174.906 174.900 0.011 0.000 0.946 2 G CA 0.000 45.075 45.100 -0.041 0.000 0.502 3 W N 0.509 121.871 121.300 0.104 0.000 2.465 3 W HA -0.009 4.651 4.660 -0.000 0.000 0.268 3 W C 2.243 178.904 176.519 0.236 0.000 1.242 3 W CA 0.610 58.063 57.345 0.180 0.000 1.248 3 W CB 0.294 29.826 29.460 0.119 0.000 1.118 3 W HN 0.522 nan 8.180 nan 0.000 0.587 4 N N 0.290 119.193 118.700 0.338 0.000 2.309 4 N HA -0.130 4.610 4.740 -0.000 0.000 0.182 4 N C 1.758 177.374 175.510 0.177 0.000 1.018 4 N CA 1.436 54.626 53.050 0.232 0.000 0.876 4 N CB -0.525 38.051 38.487 0.148 0.000 0.972 4 N HN 0.130 nan 8.380 nan 0.000 0.434 5 A N 0.082 122.979 122.820 0.128 0.000 2.125 5 A HA -0.126 4.194 4.320 -0.000 0.000 0.219 5 A C 1.608 179.171 177.584 -0.036 0.000 1.156 5 A CA 0.848 52.885 52.037 -0.001 0.000 0.671 5 A CB -0.579 18.360 19.000 -0.102 0.000 0.794 5 A HN 0.288 nan 8.150 nan 0.000 0.459 6 Y N -0.643 119.697 120.300 0.068 0.000 2.337 6 Y HA -0.039 4.511 4.550 -0.000 0.000 0.293 6 Y C 2.100 178.050 175.900 0.084 0.000 1.123 6 Y CA 0.726 58.878 58.100 0.086 0.000 1.201 6 Y CB 0.104 38.681 38.460 0.194 0.000 1.011 6 Y HN 0.206 nan 8.280 nan 0.000 0.545 7 I N -0.223 120.490 120.570 0.238 0.000 2.439 7 I HA -0.203 3.967 4.170 -0.000 0.000 0.251 7 I C 1.398 177.570 176.117 0.092 0.000 1.139 7 I CA 1.203 62.600 61.300 0.162 0.000 1.438 7 I CB -0.947 37.144 38.000 0.152 0.000 1.085 7 I HN 0.201 nan 8.210 nan 0.000 0.427 8 D N 0.452 120.889 120.400 0.062 0.000 2.149 8 D HA -0.144 4.496 4.640 -0.000 0.000 0.201 8 D C 2.002 178.304 176.300 0.004 0.000 0.972 8 D CA 0.767 54.780 54.000 0.022 0.000 0.835 8 D CB -0.295 40.505 40.800 0.000 0.000 0.966 8 D HN 0.306 nan 8.370 nan 0.000 0.476 9 N N 0.461 119.154 118.700 -0.012 0.000 2.058 9 N HA -0.110 4.630 4.740 -0.000 0.000 0.191 9 N C 1.840 177.354 175.510 0.006 0.000 1.037 9 N CA 0.736 53.765 53.050 -0.035 0.000 0.848 9 N CB -0.067 38.366 38.487 -0.091 0.000 1.021 9 N HN 0.156 nan 8.380 nan 0.000 0.422 10 L N 0.338 121.589 121.223 0.046 0.000 2.362 10 L HA -0.020 4.320 4.340 -0.000 0.000 0.219 10 L C 1.955 178.853 176.870 0.046 0.000 1.134 10 L CA 0.486 55.363 54.840 0.061 0.000 0.807 10 L CB -0.047 42.072 42.059 0.099 0.000 0.927 10 L HN 0.237 nan 8.230 nan 0.000 0.447 11 M N -1.541 118.080 119.600 0.035 0.000 2.382 11 M HA 0.164 4.644 4.480 -0.000 0.000 0.247 11 M C 2.308 178.613 176.300 0.009 0.000 1.104 11 M CA 0.430 55.742 55.300 0.021 0.000 1.030 11 M CB -0.425 32.187 32.600 0.020 0.000 1.424 11 M HN 0.180 nan 8.290 nan 0.000 0.486 12 A N 1.835 124.658 122.820 0.006 0.000 1.917 12 A HA -0.207 4.113 4.320 -0.000 0.000 0.219 12 A C 1.570 179.154 177.584 -0.001 0.000 1.182 12 A CA 2.425 54.460 52.037 -0.002 0.000 0.633 12 A CB -0.846 18.148 19.000 -0.010 0.000 0.819 12 A HN 0.576 nan 8.150 nan 0.000 0.448 13 D N -2.295 118.108 120.400 0.004 0.000 2.349 13 D HA 0.285 4.924 4.640 -0.000 0.000 0.224 13 D C 1.172 177.475 176.300 0.006 0.000 1.029 13 D CA 0.972 54.976 54.000 0.006 0.000 0.879 13 D CB -0.645 40.162 40.800 0.011 0.000 0.906 13 D HN 0.835 nan 8.370 nan 0.000 0.528 14 G N 0.027 108.828 108.800 0.002 0.000 2.189 14 G HA2 -0.383 3.577 3.960 -0.000 0.000 0.267 14 G HA3 -0.383 3.577 3.960 -0.000 0.000 0.267 14 G C 1.199 176.098 174.900 -0.002 0.000 0.975 14 G CA 1.151 46.249 45.100 -0.003 0.000 0.644 14 G HN 0.616 nan 8.290 nan 0.000 0.537 15 T N -3.044 111.514 114.554 0.007 0.000 3.023 15 T HA 0.301 4.651 4.350 -0.000 0.000 0.266 15 T C 1.222 175.922 174.700 0.001 0.000 1.093 15 T CA 1.108 63.215 62.100 0.013 0.000 1.129 15 T CB 0.009 68.895 68.868 0.029 0.000 0.899 15 T HN 0.699 nan 8.240 nan 0.000 0.491 16 C N 2.118 121.412 119.300 -0.009 0.000 2.454 16 C HA 0.600 5.060 4.460 -0.000 0.000 0.336 16 C C 1.491 176.436 174.990 -0.075 0.000 1.189 16 C CA -0.898 58.100 59.018 -0.033 0.000 1.877 16 C CB 1.757 29.498 27.740 0.000 0.000 2.348 16 C HN 0.652 nan 8.230 nan 0.000 0.508 17 Q N 0.171 119.885 119.800 -0.145 0.000 2.281 17 Q HA 0.322 4.662 4.340 -0.000 0.000 0.215 17 Q C -0.522 175.362 176.000 -0.193 0.000 0.867 17 Q CA 0.341 56.030 55.803 -0.190 0.000 0.940 17 Q CB 0.682 29.233 28.738 -0.311 0.000 1.111 17 Q HN 0.722 nan 8.270 nan 0.000 0.513 18 D N -0.372 119.921 120.400 -0.179 0.000 2.623 18 D HA 0.709 5.349 4.640 -0.000 0.000 0.241 18 D C -1.824 174.500 176.300 0.039 0.000 1.241 18 D CA -0.354 53.544 54.000 -0.171 0.000 0.788 18 D CB 2.419 42.903 40.800 -0.526 0.000 1.413 18 D HN 0.176 nan 8.370 nan 0.000 0.429 19 A N 0.178 123.129 122.820 0.218 0.000 2.612 19 A HA 0.923 5.243 4.320 -0.000 0.000 0.293 19 A C -1.745 176.036 177.584 0.329 0.000 1.075 19 A CA 0.073 52.293 52.037 0.306 0.000 0.680 19 A CB 1.541 20.642 19.000 0.167 0.000 1.279 19 A HN 1.074 nan 8.150 nan 0.000 0.411 20 A N 0.534 123.457 122.820 0.172 0.000 2.594 20 A HA 0.651 4.971 4.320 -0.000 0.000 0.296 20 A C -1.757 175.795 177.584 -0.052 0.000 1.056 20 A CA -0.367 51.701 52.037 0.051 0.000 0.693 20 A CB 0.868 19.844 19.000 -0.040 0.000 1.278 20 A HN 1.013 nan 8.150 nan 0.000 0.408 21 I N 2.268 122.803 120.570 -0.058 0.000 2.410 21 I HA 0.474 4.644 4.170 -0.000 0.000 0.286 21 I C -0.761 175.168 176.117 -0.315 0.000 1.009 21 I CA -0.594 60.606 61.300 -0.167 0.000 1.111 21 I CB 1.174 39.120 38.000 -0.089 0.000 1.262 21 I HN 0.344 nan 8.210 nan 0.000 0.443 22 V N 4.569 124.210 119.914 -0.456 0.000 2.604 22 V HA 0.624 4.744 4.120 -0.000 0.000 0.305 22 V C 0.580 176.125 176.094 -0.915 0.000 1.043 22 V CA -0.660 61.297 62.300 -0.572 0.000 0.888 22 V CB 2.156 33.768 31.823 -0.351 0.000 0.995 22 V HN 0.878 nan 8.190 nan 0.000 0.429 23 G N 2.356 110.318 108.800 -1.397 0.000 2.339 23 G HA2 0.395 4.355 3.960 -0.000 0.000 0.287 23 G HA3 0.395 4.355 3.960 -0.000 0.000 0.287 23 G C -0.117 174.448 174.900 -0.560 0.000 1.163 23 G CA -0.176 44.059 45.100 -1.442 0.000 0.872 23 G HN 0.982 nan 8.290 nan 0.000 0.464 24 Y N 0.429 120.460 120.300 -0.449 0.000 2.444 24 Y HA 0.483 5.033 4.550 -0.000 0.000 0.249 24 Y C 0.843 176.644 175.900 -0.165 0.000 1.134 24 Y CA -0.808 57.133 58.100 -0.264 0.000 1.261 24 Y CB 0.268 38.585 38.460 -0.239 0.000 1.143 24 Y HN 0.201 nan 8.280 nan 0.000 0.523 25 K N 2.236 122.368 120.400 -0.447 0.000 2.143 25 K HA 0.166 4.486 4.320 -0.000 0.000 0.272 25 K C -0.259 176.271 176.600 -0.116 0.000 1.001 25 K CA 0.233 56.356 56.287 -0.274 0.000 0.915 25 K CB 0.864 33.138 32.500 -0.378 0.000 1.047 25 K HN 0.174 nan 8.250 nan 0.000 0.458 26 D N 0.183 120.547 120.400 -0.061 0.000 4.426 26 D HA -0.230 4.410 4.640 -0.000 0.000 0.191 26 D C -0.041 176.252 176.300 -0.012 0.000 0.908 26 D CA 1.626 55.609 54.000 -0.028 0.000 2.019 26 D CB -0.810 39.976 40.800 -0.023 0.000 1.119 26 D HN 0.490 nan 8.370 nan 0.000 0.419 27 S N 2.550 118.248 115.700 -0.004 0.000 2.399 27 S HA 0.418 4.888 4.470 -0.000 0.000 0.215 27 S C -2.675 171.931 174.600 0.009 0.000 1.456 27 S CA -1.175 57.030 58.200 0.008 0.000 1.199 27 S CB 0.955 64.167 63.200 0.020 0.000 1.063 27 S HN 0.029 nan 8.310 nan 0.000 0.476 28 P HA 0.101 nan 4.420 nan 0.000 0.265 28 P C -0.453 176.833 177.300 -0.023 0.000 1.167 28 P CA 0.384 63.461 63.100 -0.039 0.000 0.760 28 P CB 0.516 32.198 31.700 -0.030 0.000 0.783 29 S N 0.995 116.656 115.700 -0.065 0.000 2.558 29 S HA 0.240 4.709 4.470 -0.000 0.000 0.277 29 S C -1.202 173.356 174.600 -0.071 0.000 1.143 29 S CA -0.744 57.456 58.200 -0.001 0.000 0.865 29 S CB 0.949 64.229 63.200 0.133 0.000 1.102 29 S HN 0.103 nan 8.310 nan 0.000 0.454 30 V N 5.751 125.661 119.914 -0.007 0.000 2.387 30 V HA 0.143 4.263 4.120 -0.000 0.000 0.260 30 V C 0.588 176.759 176.094 0.129 0.000 1.054 30 V CA 0.126 62.413 62.300 -0.021 0.000 0.967 30 V CB 0.254 32.083 31.823 0.009 0.000 1.036 30 V HN 0.959 nan 8.190 nan 0.000 0.481 31 W N 3.628 124.816 121.300 -0.187 0.000 2.436 31 W HA 0.309 4.969 4.660 -0.000 0.000 0.284 31 W C 0.940 177.414 176.519 -0.075 0.000 1.225 31 W CA 0.410 57.613 57.345 -0.236 0.000 1.271 31 W CB -0.165 28.912 29.460 -0.639 0.000 1.114 31 W HN 0.619 nan 8.180 nan 0.000 0.559 32 A N -1.272 121.656 122.820 0.180 0.000 2.594 32 A HA 0.786 5.106 4.320 -0.000 0.000 0.296 32 A C -1.271 176.394 177.584 0.136 0.000 1.061 32 A CA -0.065 52.085 52.037 0.188 0.000 0.689 32 A CB 0.775 19.947 19.000 0.287 0.000 1.280 32 A HN 0.281 nan 8.150 nan 0.000 0.406 33 A N 0.152 123.053 122.820 0.134 0.000 2.586 33 A HA 0.699 5.019 4.320 -0.000 0.000 0.290 33 A C -1.232 176.420 177.584 0.113 0.000 1.086 33 A CA -0.394 51.723 52.037 0.133 0.000 0.665 33 A CB 0.533 19.612 19.000 0.132 0.000 1.279 33 A HN 1.695 nan 8.150 nan 0.000 0.423 34 V N 2.583 122.560 119.914 0.104 0.000 2.439 34 V HA 0.280 4.400 4.120 -0.000 0.000 0.271 34 V C -2.105 174.014 176.094 0.043 0.000 1.040 34 V CA -0.831 61.505 62.300 0.060 0.000 1.002 34 V CB 0.602 32.441 31.823 0.027 0.000 1.000 34 V HN 0.683 nan 8.190 nan 0.000 0.477 35 P HA 0.173 nan 4.420 nan 0.000 0.262 35 P C 0.981 178.288 177.300 0.011 0.000 1.182 35 P CA 1.222 64.340 63.100 0.029 0.000 0.761 35 P CB 0.519 32.236 31.700 0.027 0.000 0.795 36 G N 1.035 109.842 108.800 0.011 0.000 2.184 36 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.264 36 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.264 36 G C 0.582 175.472 174.900 -0.016 0.000 0.975 36 G CA 0.287 45.386 45.100 -0.001 0.000 0.642 36 G HN 0.452 nan 8.290 nan 0.000 0.536 37 K N -0.534 119.852 120.400 -0.023 0.000 2.617 37 K HA 0.692 5.012 4.320 -0.000 0.000 0.298 37 K C 2.119 178.690 176.600 -0.047 0.000 0.984 37 K CA 0.458 56.707 56.287 -0.063 0.000 1.299 37 K CB -0.850 31.584 32.500 -0.111 0.000 1.608 37 K HN 0.334 nan 8.250 nan 0.000 0.730 38 T N -1.953 112.543 114.554 -0.098 0.000 3.004 38 T HA 0.044 4.393 4.350 -0.000 0.000 0.243 38 T C 1.832 176.599 174.700 0.112 0.000 1.020 38 T CA 0.336 62.418 62.100 -0.031 0.000 1.145 38 T CB -0.331 68.488 68.868 -0.081 0.000 0.876 38 T HN 0.114 nan 8.240 nan 0.000 0.449 39 F N 3.223 123.163 119.950 -0.015 0.000 2.184 39 F HA -0.073 4.454 4.527 -0.000 0.000 0.301 39 F C 2.765 178.558 175.800 -0.012 0.000 1.076 39 F CA 0.616 58.605 58.000 -0.018 0.000 1.295 39 F CB -1.407 37.581 39.000 -0.020 0.000 1.026 39 F HN 0.191 nan 8.300 nan 0.000 0.494 40 V N -1.169 118.857 119.914 0.186 0.000 2.469 40 V HA -0.252 3.868 4.120 -0.000 0.000 0.251 40 V C 1.580 177.721 176.094 0.079 0.000 1.064 40 V CA 2.034 64.399 62.300 0.108 0.000 1.066 40 V CB -0.953 30.915 31.823 0.075 0.000 0.667 40 V HN 0.277 nan 8.190 nan 0.000 0.461 41 N N 0.413 119.163 118.700 0.083 0.000 2.362 41 N HA 0.302 5.042 4.740 -0.000 0.000 0.204 41 N C 0.400 175.941 175.510 0.051 0.000 1.166 41 N CA 0.126 53.211 53.050 0.058 0.000 0.831 41 N CB -0.143 38.374 38.487 0.051 0.000 1.008 41 N HN 0.523 nan 8.380 nan 0.000 0.472 42 I N 1.551 122.150 120.570 0.049 0.000 2.648 42 I HA -0.045 4.125 4.170 -0.000 0.000 0.284 42 I C 0.966 177.082 176.117 -0.002 0.000 1.153 42 I CA 0.205 61.513 61.300 0.013 0.000 1.426 42 I CB 0.500 38.478 38.000 -0.037 0.000 1.381 42 I HN 0.035 nan 8.210 nan 0.000 0.571 43 T N 2.860 117.411 114.554 -0.006 0.000 2.945 43 T HA 0.370 4.719 4.350 -0.000 0.000 0.286 43 T C -2.002 172.688 174.700 -0.017 0.000 1.025 43 T CA -2.014 60.083 62.100 -0.005 0.000 1.039 43 T CB 1.780 70.650 68.868 0.003 0.000 1.068 43 T HN 0.274 nan 8.240 nan 0.000 0.497 44 P HA -0.001 nan 4.420 nan 0.000 0.219 44 P C 1.519 178.811 177.300 -0.014 0.000 1.146 44 P CA 1.057 64.147 63.100 -0.015 0.000 0.808 44 P CB -0.241 31.456 31.700 -0.006 0.000 0.779 45 A N 0.139 122.954 122.820 -0.008 0.000 1.902 45 A HA -0.217 4.103 4.320 -0.000 0.000 0.217 45 A C 2.125 179.703 177.584 -0.010 0.000 1.181 45 A CA 1.573 53.608 52.037 -0.004 0.000 0.623 45 A CB -1.054 17.947 19.000 0.002 0.000 0.818 45 A HN 0.190 nan 8.150 nan 0.000 0.443 46 E N -0.447 119.741 120.200 -0.019 0.000 2.107 46 E HA -0.077 4.273 4.350 -0.000 0.000 0.191 46 E C 1.869 178.434 176.600 -0.058 0.000 0.982 46 E CA 1.064 57.444 56.400 -0.033 0.000 0.809 46 E CB -0.182 29.497 29.700 -0.034 0.000 0.756 46 E HN 0.380 nan 8.360 nan 0.000 0.459 47 V N 0.926 120.802 119.914 -0.063 0.000 2.515 47 V HA -0.160 3.960 4.120 -0.000 0.000 0.250 47 V C 2.274 178.332 176.094 -0.060 0.000 1.058 47 V CA 1.818 64.068 62.300 -0.083 0.000 1.064 47 V CB -0.804 30.977 31.823 -0.070 0.000 0.675 47 V HN 0.399 nan 8.190 nan 0.000 0.461 48 G N 0.465 109.248 108.800 -0.029 0.000 2.421 48 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.216 48 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.216 48 G C 1.780 176.679 174.900 -0.002 0.000 1.171 48 G CA 1.465 46.559 45.100 -0.010 0.000 0.775 48 G HN 0.575 nan 8.290 nan 0.000 0.543 49 V N -0.482 119.436 119.914 0.007 0.000 2.591 49 V HA 0.108 4.228 4.120 -0.000 0.000 0.249 49 V C 2.603 178.728 176.094 0.053 0.000 1.053 49 V CA 1.253 63.587 62.300 0.057 0.000 1.068 49 V CB -0.329 31.544 31.823 0.084 0.000 0.689 49 V HN 0.319 nan 8.190 nan 0.000 0.462 50 L N 0.805 121.997 121.223 -0.052 0.000 2.017 50 L HA -0.094 4.246 4.340 -0.000 0.000 0.208 50 L C 2.426 179.237 176.870 -0.098 0.000 1.073 50 L CA 2.133 56.896 54.840 -0.128 0.000 0.745 50 L CB -0.398 41.548 42.059 -0.188 0.000 0.894 50 L HN 0.523 nan 8.230 nan 0.000 0.432 51 V N -3.496 116.351 119.914 -0.112 0.000 3.647 51 V HA 0.308 4.428 4.120 -0.000 0.000 0.279 51 V C 1.250 177.327 176.094 -0.029 0.000 1.314 51 V CA -0.055 62.170 62.300 -0.125 0.000 1.125 51 V CB -1.208 30.468 31.823 -0.245 0.000 0.907 51 V HN 0.230 nan 8.190 nan 0.000 0.434 52 G N 2.095 110.904 108.800 0.014 0.000 2.647 52 G HA2 0.136 4.096 3.960 -0.000 0.000 0.234 52 G HA3 0.136 4.096 3.960 -0.000 0.000 0.234 52 G C 1.000 175.921 174.900 0.036 0.000 1.252 52 G CA 0.293 45.412 45.100 0.032 0.000 0.846 52 G HN 0.491 nan 8.290 nan 0.000 0.589 53 K N 0.544 120.956 120.400 0.020 0.000 2.228 53 K HA -0.038 4.282 4.320 -0.000 0.000 0.202 53 K C 0.441 177.038 176.600 -0.004 0.000 1.051 53 K CA 0.478 56.773 56.287 0.014 0.000 0.960 53 K CB 0.023 32.529 32.500 0.009 0.000 0.743 53 K HN 0.435 nan 8.250 nan 0.000 0.458 54 D N 2.541 122.927 120.400 -0.024 0.000 2.402 54 D HA 0.030 4.670 4.640 -0.000 0.000 0.235 54 D C -0.143 176.049 176.300 -0.180 0.000 1.226 54 D CA -0.287 53.664 54.000 -0.081 0.000 0.918 54 D CB 0.466 41.219 40.800 -0.078 0.000 1.043 54 D HN 0.040 nan 8.370 nan 0.000 0.506 55 R N 2.732 123.114 120.500 -0.195 0.000 2.893 55 R HA 0.125 4.465 4.340 -0.000 0.000 0.317 55 R C 0.686 176.644 176.300 -0.571 0.000 1.239 55 R CA -0.157 55.722 56.100 -0.369 0.000 1.128 55 R CB -0.057 30.267 30.300 0.040 0.000 1.377 55 R HN 0.328 nan 8.270 nan 0.000 0.583 56 S N -1.271 114.086 115.700 -0.571 0.000 2.691 56 S HA 0.044 4.513 4.470 -0.000 0.000 0.258 56 S C 1.464 175.895 174.600 -0.282 0.000 1.078 56 S CA -0.001 58.027 58.200 -0.286 0.000 1.000 56 S CB 0.327 63.451 63.200 -0.127 0.000 0.942 56 S HN 0.157 nan 8.310 nan 0.000 0.521 57 S N 1.589 117.079 115.700 -0.349 0.000 2.447 57 S HA 0.100 4.570 4.470 -0.000 0.000 0.233 57 S C 1.185 175.735 174.600 -0.082 0.000 1.006 57 S CA 1.300 59.400 58.200 -0.166 0.000 0.957 57 S CB -0.480 62.655 63.200 -0.108 0.000 0.773 57 S HN 0.785 nan 8.310 nan 0.000 0.507 58 F N -1.477 118.461 119.950 -0.020 0.000 2.710 58 F HA 0.328 4.854 4.527 -0.000 0.000 0.298 58 F C 1.358 177.102 175.800 -0.094 0.000 1.137 58 F CA -0.413 57.537 58.000 -0.084 0.000 1.444 58 F CB -1.078 37.828 39.000 -0.157 0.000 1.111 58 F HN 0.085 nan 8.300 nan 0.000 0.580 59 Y N 0.299 120.742 120.300 0.239 0.000 2.544 59 Y HA 0.092 4.642 4.550 -0.000 0.000 0.286 59 Y C 2.102 178.052 175.900 0.084 0.000 1.141 59 Y CA 0.379 58.594 58.100 0.191 0.000 1.299 59 Y CB -0.058 38.452 38.460 0.083 0.000 1.030 59 Y HN 0.032 nan 8.280 nan 0.000 0.543 60 V N -1.019 119.005 119.914 0.183 0.000 2.788 60 V HA -0.050 4.070 4.120 -0.000 0.000 0.241 60 V C 1.471 177.615 176.094 0.083 0.000 1.083 60 V CA 1.117 63.481 62.300 0.106 0.000 1.103 60 V CB -0.059 31.799 31.823 0.058 0.000 0.800 60 V HN 0.293 nan 8.190 nan 0.000 0.476 61 N N -0.116 118.633 118.700 0.080 0.000 2.282 61 N HA 0.290 5.030 4.740 -0.000 0.000 0.185 61 N C 0.950 176.500 175.510 0.066 0.000 1.099 61 N CA 1.079 54.167 53.050 0.062 0.000 0.878 61 N CB 1.645 40.162 38.487 0.049 0.000 0.993 61 N HN 0.533 nan 8.380 nan 0.000 0.481 62 G N 1.107 109.962 108.800 0.092 0.000 2.582 62 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.222 62 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.222 62 G C -1.271 173.660 174.900 0.052 0.000 1.311 62 G CA -0.494 44.643 45.100 0.062 0.000 0.915 62 G HN 0.199 nan 8.290 nan 0.000 0.528 63 L N -1.564 119.656 121.223 -0.004 0.000 2.322 63 L HA 0.913 5.253 4.340 -0.000 0.000 0.252 63 L C -0.084 176.776 176.870 -0.017 0.000 1.055 63 L CA -0.405 54.415 54.840 -0.034 0.000 0.849 63 L CB 2.563 44.534 42.059 -0.146 0.000 1.446 63 L HN 1.046 nan 8.230 nan 0.000 0.416 64 T N 1.749 116.293 114.554 -0.017 0.000 2.993 64 T HA 0.638 4.988 4.350 -0.000 0.000 0.312 64 T C -1.583 173.122 174.700 0.009 0.000 1.115 64 T CA -0.349 61.755 62.100 0.006 0.000 1.027 64 T CB 1.096 69.972 68.868 0.013 0.000 1.116 64 T HN 0.364 nan 8.240 nan 0.000 0.464 65 L N 2.615 123.867 121.223 0.048 0.000 2.406 65 L HA 0.556 4.896 4.340 -0.000 0.000 0.272 65 L C 1.079 178.026 176.870 0.128 0.000 0.980 65 L CA -0.800 54.091 54.840 0.086 0.000 0.831 65 L CB 1.793 43.953 42.059 0.168 0.000 1.253 65 L HN 0.989 nan 8.230 nan 0.000 0.406 66 G N 1.990 110.852 108.800 0.104 0.000 2.258 66 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.274 66 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.274 66 G C 0.961 175.898 174.900 0.063 0.000 1.021 66 G CA 0.736 45.895 45.100 0.098 0.000 0.798 66 G HN 1.416 nan 8.290 nan 0.000 0.507 67 G N -1.798 107.031 108.800 0.049 0.000 2.162 67 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.260 67 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.260 67 G C 0.289 175.211 174.900 0.036 0.000 0.976 67 G CA 1.266 46.387 45.100 0.035 0.000 0.655 67 G HN 1.844 nan 8.290 nan 0.000 0.533 68 Q N 1.450 121.280 119.800 0.049 0.000 2.303 68 Q HA 0.534 4.874 4.340 -0.000 0.000 0.257 68 Q C 0.602 176.628 176.000 0.043 0.000 0.941 68 Q CA -0.813 55.018 55.803 0.047 0.000 0.931 68 Q CB 0.611 29.383 28.738 0.056 0.000 1.215 68 Q HN 0.403 nan 8.270 nan 0.000 0.437 69 K N 2.926 123.344 120.400 0.030 0.000 2.412 69 K HA 0.248 4.568 4.320 -0.000 0.000 0.281 69 K C -0.627 175.984 176.600 0.018 0.000 1.027 69 K CA -0.190 56.109 56.287 0.020 0.000 0.989 69 K CB 0.199 32.708 32.500 0.015 0.000 0.935 69 K HN 0.583 nan 8.250 nan 0.000 0.475 70 C N 1.279 120.582 119.300 0.005 0.000 2.971 70 C HA 0.509 4.969 4.460 -0.000 0.000 0.310 70 C C -0.151 174.823 174.990 -0.026 0.000 1.285 70 C CA -0.709 58.306 59.018 -0.006 0.000 1.593 70 C CB 2.208 29.941 27.740 -0.011 0.000 2.076 70 C HN 0.854 nan 8.230 nan 0.000 0.472 71 S N 0.673 116.355 115.700 -0.030 0.000 2.502 71 S HA 0.585 5.055 4.470 -0.000 0.000 0.304 71 S C -0.530 174.030 174.600 -0.067 0.000 1.097 71 S CA -0.460 57.725 58.200 -0.025 0.000 1.045 71 S CB 1.368 64.574 63.200 0.009 0.000 1.019 71 S HN 0.507 nan 8.310 nan 0.000 0.481 72 V N 4.014 123.851 119.914 -0.128 0.000 2.614 72 V HA 0.288 4.407 4.120 -0.000 0.000 0.291 72 V C 0.412 176.507 176.094 0.001 0.000 1.049 72 V CA 0.050 62.214 62.300 -0.226 0.000 1.038 72 V CB 0.773 32.220 31.823 -0.626 0.000 0.980 72 V HN 0.872 nan 8.190 nan 0.000 0.481 73 I N 2.273 122.860 120.570 0.028 0.000 4.338 73 I HA 0.315 4.485 4.170 -0.000 0.000 0.315 73 I C 0.888 177.095 176.117 0.150 0.000 1.262 73 I CA 0.656 62.023 61.300 0.111 0.000 1.298 73 I CB 0.425 38.451 38.000 0.044 0.000 1.257 73 I HN 0.541 nan 8.210 nan 0.000 0.444 74 R N 0.862 121.421 120.500 0.099 0.000 2.518 74 R HA 0.243 4.583 4.340 -0.000 0.000 0.287 74 R C -1.800 174.550 176.300 0.083 0.000 1.135 74 R CA -0.390 55.777 56.100 0.113 0.000 0.967 74 R CB 1.252 31.586 30.300 0.056 0.000 1.212 74 R HN -0.125 nan 8.270 nan 0.000 0.422 75 D N 1.532 122.029 120.400 0.161 0.000 2.453 75 D HA 0.289 4.929 4.640 -0.000 0.000 0.238 75 D C -0.631 175.736 176.300 0.110 0.000 1.088 75 D CA -0.200 53.872 54.000 0.121 0.000 0.854 75 D CB 1.391 42.331 40.800 0.233 0.000 1.076 75 D HN 0.365 nan 8.370 nan 0.000 0.533 76 S N 3.527 119.265 115.700 0.062 0.000 2.952 76 S HA 0.095 4.565 4.470 -0.000 0.000 0.251 76 S C 1.666 176.293 174.600 0.046 0.000 1.021 76 S CA -0.468 57.755 58.200 0.039 0.000 1.067 76 S CB 0.117 63.325 63.200 0.012 0.000 1.002 76 S HN 0.524 nan 8.310 nan 0.000 0.574 77 L N 0.724 121.986 121.223 0.065 0.000 2.013 77 L HA -0.115 4.225 4.340 -0.000 0.000 0.212 77 L C 1.111 178.093 176.870 0.187 0.000 1.073 77 L CA 1.568 56.462 54.840 0.091 0.000 0.753 77 L CB -0.152 41.910 42.059 0.004 0.000 0.890 77 L HN 0.381 nan 8.230 nan 0.000 0.432 78 L N -0.964 120.337 121.223 0.130 0.000 2.592 78 L HA 0.099 4.439 4.340 -0.000 0.000 0.227 78 L C 0.433 177.365 176.870 0.103 0.000 1.127 78 L CA 0.499 55.439 54.840 0.167 0.000 0.884 78 L CB -0.505 41.614 42.059 0.100 0.000 1.065 78 L HN 0.124 nan 8.230 nan 0.000 0.457 79 Q N 0.675 120.448 119.800 -0.045 0.000 2.322 79 Q HA 0.135 4.475 4.340 -0.000 0.000 0.256 79 Q C -0.137 175.470 176.000 -0.655 0.000 0.960 79 Q CA -0.114 55.567 55.803 -0.202 0.000 0.934 79 Q CB 0.543 29.206 28.738 -0.126 0.000 1.200 79 Q HN 0.118 nan 8.270 nan 0.000 0.435 80 D N 1.125 121.138 120.400 -0.645 0.000 2.474 80 D HA 0.008 4.648 4.640 -0.000 0.000 0.232 80 D C 0.952 176.836 176.300 -0.694 0.000 1.177 80 D CA 1.842 55.267 54.000 -0.958 0.000 0.876 80 D CB 0.666 41.350 40.800 -0.194 0.000 1.208 80 D HN 0.767 nan 8.370 nan 0.000 0.464 81 G N 2.692 111.171 108.800 -0.535 0.000 2.304 81 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.252 81 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.252 81 G C 0.981 175.851 174.900 -0.050 0.000 1.014 81 G CA 1.137 46.149 45.100 -0.145 0.000 0.619 81 G HN 0.608 nan 8.290 nan 0.000 0.525 82 E N -1.426 118.617 120.200 -0.263 0.000 2.756 82 E HA 0.451 4.801 4.350 -0.000 0.000 0.192 82 E C 1.051 177.745 176.600 0.157 0.000 1.022 82 E CA 0.373 56.791 56.400 0.030 0.000 1.224 82 E CB -0.035 29.633 29.700 -0.053 0.000 1.252 82 E HN 0.640 nan 8.360 nan 0.000 0.494 83 F N 1.241 121.251 119.950 0.101 0.000 3.090 83 F HA -0.215 4.312 4.527 -0.000 0.000 0.282 83 F C -0.179 175.646 175.800 0.042 0.000 0.923 83 F CA 1.066 59.091 58.000 0.042 0.000 0.977 83 F CB -2.172 36.833 39.000 0.009 0.000 0.954 83 F HN 0.082 nan 8.300 nan 0.000 0.695 84 S N 0.082 115.895 115.700 0.188 0.000 2.548 84 S HA 0.857 5.327 4.470 -0.000 0.000 0.286 84 S C -0.681 173.954 174.600 0.059 0.000 1.098 84 S CA -0.833 57.448 58.200 0.135 0.000 0.930 84 S CB 2.870 66.184 63.200 0.191 0.000 1.070 84 S HN 0.344 nan 8.310 nan 0.000 0.480 85 M N 2.945 122.553 119.600 0.014 0.000 2.267 85 M HA 0.445 4.925 4.480 -0.000 0.000 0.289 85 M C -2.140 174.136 176.300 -0.040 0.000 1.043 85 M CA -0.344 54.936 55.300 -0.034 0.000 0.928 85 M CB 1.846 34.383 32.600 -0.106 0.000 1.613 85 M HN 0.763 nan 8.290 nan 0.000 0.450 86 D N 4.617 124.998 120.400 -0.032 0.000 2.198 86 D HA 0.768 5.408 4.640 -0.000 0.000 0.247 86 D C -0.929 175.342 176.300 -0.048 0.000 1.010 86 D CA -0.100 53.886 54.000 -0.024 0.000 0.880 86 D CB 2.246 43.041 40.800 -0.008 0.000 1.209 86 D HN 0.471 nan 8.370 nan 0.000 0.451 87 L N 0.526 121.730 121.223 -0.032 0.000 2.502 87 L HA 0.584 4.924 4.340 -0.000 0.000 0.253 87 L C -0.492 176.377 176.870 -0.002 0.000 1.070 87 L CA -0.909 53.908 54.840 -0.038 0.000 0.871 87 L CB 1.767 43.790 42.059 -0.059 0.000 1.487 87 L HN 0.159 nan 8.230 nan 0.000 0.408 88 R N -0.549 119.949 120.500 -0.002 0.000 2.564 88 R HA 0.612 4.952 4.340 -0.000 0.000 0.284 88 R C -0.842 175.463 176.300 0.009 0.000 1.031 88 R CA -0.318 55.786 56.100 0.007 0.000 0.904 88 R CB 1.768 32.061 30.300 -0.011 0.000 1.199 88 R HN 0.808 nan 8.270 nan 0.000 0.443 89 T N 0.768 115.338 114.554 0.027 0.000 2.802 89 T HA 0.217 4.567 4.350 -0.000 0.000 0.305 89 T C -0.003 174.682 174.700 -0.025 0.000 1.053 89 T CA -0.498 61.618 62.100 0.027 0.000 1.058 89 T CB 0.607 69.529 68.868 0.089 0.000 0.988 89 T HN 0.247 nan 8.240 nan 0.000 0.539 90 K N 2.465 122.856 120.400 -0.015 0.000 2.268 90 K HA 0.197 4.517 4.320 -0.000 0.000 0.276 90 K C 0.470 177.044 176.600 -0.044 0.000 1.080 90 K CA -0.137 56.134 56.287 -0.026 0.000 0.910 90 K CB 1.188 33.684 32.500 -0.007 0.000 1.163 90 K HN 0.911 nan 8.250 nan 0.000 0.465 91 S N 2.552 118.208 115.700 -0.073 0.000 3.074 91 S HA -0.081 4.389 4.470 -0.000 0.000 0.359 91 S C 0.328 174.898 174.600 -0.049 0.000 1.207 91 S CA -0.064 58.083 58.200 -0.088 0.000 1.061 91 S CB -0.354 62.794 63.200 -0.086 0.000 0.769 91 S HN 0.493 nan 8.310 nan 0.000 0.512 92 T N 3.043 117.573 114.554 -0.041 0.000 4.219 92 T HA 0.477 4.827 4.350 -0.000 0.000 0.263 92 T C 1.035 175.725 174.700 -0.017 0.000 1.217 92 T CA -0.169 61.922 62.100 -0.016 0.000 1.145 92 T CB -1.037 67.832 68.868 0.000 0.000 1.298 92 T HN 1.789 nan 8.240 nan 0.000 0.999 93 G N 0.885 109.674 108.800 -0.019 0.000 2.460 93 G HA2 0.184 4.144 3.960 -0.000 0.000 0.259 93 G HA3 0.184 4.144 3.960 -0.000 0.000 0.259 93 G C 1.058 175.945 174.900 -0.021 0.000 0.959 93 G CA -0.086 45.004 45.100 -0.016 0.000 1.330 93 G HN 1.746 nan 8.290 nan 0.000 0.451 94 G N 0.415 109.198 108.800 -0.029 0.000 2.435 94 G HA2 0.068 4.028 3.960 -0.000 0.000 0.245 94 G HA3 0.068 4.028 3.960 -0.000 0.000 0.245 94 G C 1.477 176.348 174.900 -0.047 0.000 1.073 94 G CA 1.516 46.596 45.100 -0.033 0.000 0.638 94 G HN 2.564 nan 8.290 nan 0.000 0.521 95 A N 2.130 124.921 122.820 -0.048 0.000 2.521 95 A HA 0.504 4.824 4.320 -0.000 0.000 0.237 95 A C -0.949 176.556 177.584 -0.133 0.000 1.087 95 A CA 0.525 52.523 52.037 -0.064 0.000 0.777 95 A CB -0.127 18.848 19.000 -0.042 0.000 1.035 95 A HN 0.504 nan 8.150 nan 0.000 0.510 96 P HA 0.242 nan 4.420 nan 0.000 0.275 96 P C -0.110 176.768 177.300 -0.703 0.000 1.227 96 P CA 0.081 62.968 63.100 -0.353 0.000 0.781 96 P CB 0.791 32.318 31.700 -0.289 0.000 0.906 97 T N 0.137 114.319 114.554 -0.620 0.000 2.943 97 T HA 0.692 5.042 4.350 -0.000 0.000 0.284 97 T C -0.487 173.736 174.700 -0.795 0.000 1.015 97 T CA -0.420 61.298 62.100 -0.636 0.000 1.042 97 T CB 0.365 69.074 68.868 -0.264 0.000 1.055 97 T HN 0.148 nan 8.240 nan 0.000 0.500 98 F N 0.323 120.259 119.950 -0.023 0.000 2.598 98 F HA 0.533 5.060 4.527 -0.000 0.000 0.327 98 F C 0.459 176.247 175.800 -0.020 0.000 1.057 98 F CA -1.445 56.540 58.000 -0.025 0.000 0.957 98 F CB 1.389 40.365 39.000 -0.040 0.000 1.278 98 F HN 0.446 nan 8.300 nan 0.000 0.484 99 N N 0.707 119.514 118.700 0.179 0.000 2.479 99 N HA 0.569 5.309 4.740 -0.000 0.000 0.285 99 N C -1.045 174.528 175.510 0.105 0.000 1.075 99 N CA -0.146 52.958 53.050 0.090 0.000 0.967 99 N CB 1.927 40.435 38.487 0.036 0.000 1.137 99 N HN 0.267 nan 8.380 nan 0.000 0.472 100 V N 0.970 120.939 119.914 0.091 0.000 2.914 100 V HA 0.575 4.695 4.120 -0.000 0.000 0.314 100 V C -0.036 176.102 176.094 0.074 0.000 1.084 100 V CA -0.568 61.807 62.300 0.126 0.000 0.963 100 V CB 2.342 34.274 31.823 0.182 0.000 1.025 100 V HN 0.609 nan 8.190 nan 0.000 0.432 101 T N 2.248 116.849 114.554 0.079 0.000 2.971 101 T HA 0.558 4.908 4.350 -0.000 0.000 0.304 101 T C -1.007 173.696 174.700 0.006 0.000 1.038 101 T CA -0.358 61.764 62.100 0.037 0.000 1.007 101 T CB 1.766 70.666 68.868 0.054 0.000 1.055 101 T HN 0.368 nan 8.240 nan 0.000 0.451 102 V N 4.162 124.052 119.914 -0.040 0.000 2.417 102 V HA 0.676 4.796 4.120 -0.000 0.000 0.291 102 V C 0.276 176.340 176.094 -0.050 0.000 1.024 102 V CA -0.713 61.530 62.300 -0.094 0.000 0.861 102 V CB 1.721 33.449 31.823 -0.158 0.000 0.985 102 V HN 1.091 nan 8.190 nan 0.000 0.436 103 T N 1.957 116.484 114.554 -0.045 0.000 2.885 103 T HA 0.687 5.037 4.350 -0.000 0.000 0.285 103 T C -0.705 173.954 174.700 -0.068 0.000 1.019 103 T CA -0.948 61.151 62.100 -0.002 0.000 1.010 103 T CB 2.175 71.063 68.868 0.033 0.000 1.022 103 T HN 0.685 nan 8.240 nan 0.000 0.466 104 K N 1.299 121.662 120.400 -0.061 0.000 2.345 104 K HA 0.619 4.939 4.320 -0.000 0.000 0.255 104 K C -0.155 176.308 176.600 -0.227 0.000 0.934 104 K CA -0.533 55.652 56.287 -0.169 0.000 0.801 104 K CB 1.771 34.113 32.500 -0.263 0.000 1.137 104 K HN 0.906 nan 8.250 nan 0.000 0.424 105 T N -0.426 114.044 114.554 -0.141 0.000 2.844 105 T HA 0.234 4.584 4.350 -0.000 0.000 0.274 105 T C 0.692 175.339 174.700 -0.089 0.000 0.991 105 T CA -0.411 61.589 62.100 -0.166 0.000 0.983 105 T CB 0.825 69.659 68.868 -0.056 0.000 1.310 105 T HN 0.531 nan 8.240 nan 0.000 0.596 106 D N 0.743 121.080 120.400 -0.105 0.000 2.133 106 D HA -0.097 4.543 4.640 -0.000 0.000 0.195 106 D C 1.607 177.814 176.300 -0.155 0.000 0.997 106 D CA 1.472 55.411 54.000 -0.102 0.000 0.840 106 D CB 0.064 40.801 40.800 -0.105 0.000 0.947 106 D HN 0.722 nan 8.370 nan 0.000 0.452 107 K N -0.383 119.907 120.400 -0.184 0.000 2.477 107 K HA 0.117 4.437 4.320 -0.000 0.000 0.208 107 K C 0.721 176.992 176.600 -0.549 0.000 1.117 107 K CA 0.020 56.051 56.287 -0.426 0.000 1.039 107 K CB 1.220 33.580 32.500 -0.233 0.000 0.937 107 K HN 0.150 nan 8.250 nan 0.000 0.570 108 T N -1.067 113.358 114.554 -0.215 0.000 2.864 108 T HA 0.625 4.975 4.350 -0.000 0.000 0.289 108 T C -1.273 173.403 174.700 -0.040 0.000 1.082 108 T CA -0.842 61.083 62.100 -0.291 0.000 1.009 108 T CB 1.683 70.297 68.868 -0.423 0.000 1.234 108 T HN -0.069 nan 8.240 nan 0.000 0.526 109 L N 2.116 123.225 121.223 -0.188 0.000 2.372 109 L HA 0.559 4.899 4.340 -0.000 0.000 0.273 109 L C -0.583 176.161 176.870 -0.210 0.000 0.989 109 L CA -0.845 53.873 54.840 -0.204 0.000 0.841 109 L CB 1.532 43.441 42.059 -0.250 0.000 1.225 109 L HN 0.712 nan 8.230 nan 0.000 0.414 110 V N 5.676 125.503 119.914 -0.146 0.000 2.385 110 V HA 0.424 4.544 4.120 -0.000 0.000 0.269 110 V C 0.046 176.068 176.094 -0.120 0.000 1.043 110 V CA -0.483 61.756 62.300 -0.101 0.000 0.906 110 V CB 1.242 33.051 31.823 -0.024 0.000 0.995 110 V HN 0.442 nan 8.190 nan 0.000 0.467 111 L N 6.094 127.215 121.223 -0.169 0.000 2.334 111 L HA 0.737 5.077 4.340 -0.000 0.000 0.273 111 L C -0.612 176.288 176.870 0.050 0.000 1.013 111 L CA -0.377 54.321 54.840 -0.236 0.000 0.816 111 L CB 1.807 43.372 42.059 -0.824 0.000 1.278 111 L HN 0.431 nan 8.230 nan 0.000 0.431 112 L N 3.048 124.403 121.223 0.219 0.000 2.482 112 L HA 0.638 4.978 4.340 -0.000 0.000 0.263 112 L C -1.171 175.878 176.870 0.300 0.000 0.957 112 L CA -0.381 54.635 54.840 0.293 0.000 0.836 112 L CB 2.029 44.177 42.059 0.148 0.000 1.324 112 L HN 0.663 nan 8.230 nan 0.000 0.406 113 M N 2.990 122.688 119.600 0.164 0.000 2.190 113 M HA 0.696 5.176 4.480 -0.000 0.000 0.312 113 M C -0.033 176.239 176.300 -0.048 0.000 0.990 113 M CA -0.456 54.848 55.300 0.007 0.000 0.927 113 M CB 1.515 33.958 32.600 -0.263 0.000 1.571 113 M HN 0.751 nan 8.290 nan 0.000 0.427 114 G N 3.822 112.626 108.800 0.007 0.000 2.537 114 G HA2 0.330 4.290 3.960 -0.000 0.000 0.273 114 G HA3 0.330 4.290 3.960 -0.000 0.000 0.273 114 G C -0.671 174.196 174.900 -0.055 0.000 1.189 114 G CA -0.578 44.524 45.100 0.003 0.000 0.881 114 G HN 0.756 nan 8.290 nan 0.000 0.535 115 K N -0.464 119.914 120.400 -0.037 0.000 2.118 115 K HA 0.130 4.450 4.320 -0.000 0.000 0.240 115 K C 0.551 177.250 176.600 0.165 0.000 1.035 115 K CA -0.270 55.983 56.287 -0.056 0.000 0.899 115 K CB 0.662 33.145 32.500 -0.028 0.000 1.085 115 K HN 0.651 nan 8.250 nan 0.000 0.498 116 E N 0.239 120.603 120.200 0.274 0.000 2.498 116 E HA -0.042 4.308 4.350 -0.000 0.000 0.252 116 E C 0.296 176.993 176.600 0.163 0.000 1.025 116 E CA 0.733 57.339 56.400 0.344 0.000 0.938 116 E CB -0.210 29.671 29.700 0.303 0.000 0.947 116 E HN 0.719 nan 8.360 nan 0.000 0.478 117 G N 2.988 111.866 108.800 0.129 0.000 2.157 117 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.248 117 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.248 117 G C 0.067 175.024 174.900 0.095 0.000 0.979 117 G CA 0.057 45.209 45.100 0.086 0.000 0.650 117 G HN 0.521 nan 8.290 nan 0.000 0.529 118 V N 1.326 121.304 119.914 0.106 0.000 2.461 118 V HA 0.391 4.511 4.120 -0.000 0.000 0.275 118 V C 1.035 177.198 176.094 0.115 0.000 1.047 118 V CA -0.784 61.578 62.300 0.105 0.000 0.955 118 V CB 1.096 32.971 31.823 0.086 0.000 0.988 118 V HN 0.456 nan 8.190 nan 0.000 0.471 119 H N 3.704 122.797 119.070 0.039 0.000 3.167 119 H HA 0.044 4.600 4.556 -0.000 0.000 0.306 119 H C 1.399 176.751 175.328 0.039 0.000 0.965 119 H CA 1.028 57.096 56.048 0.033 0.000 1.408 119 H CB 1.003 30.780 29.762 0.025 0.000 1.406 119 H HN 0.754 nan 8.280 nan 0.000 0.576 120 G N 3.124 111.703 108.800 -0.369 0.000 2.448 120 G HA2 -0.209 3.750 3.960 -0.000 0.000 0.219 120 G HA3 -0.209 3.750 3.960 -0.000 0.000 0.219 120 G C 1.703 176.493 174.900 -0.183 0.000 1.127 120 G CA 0.486 45.456 45.100 -0.216 0.000 0.766 120 G HN 0.744 nan 8.290 nan 0.000 0.552 121 G N 0.527 109.136 108.800 -0.319 0.000 2.448 121 G HA2 -0.063 3.897 3.960 -0.000 0.000 0.218 121 G HA3 -0.063 3.897 3.960 -0.000 0.000 0.218 121 G C 1.661 176.624 174.900 0.105 0.000 1.135 121 G CA 0.648 45.742 45.100 -0.009 0.000 0.784 121 G HN 0.432 nan 8.290 nan 0.000 0.543 122 L N 0.301 121.618 121.223 0.157 0.000 2.027 122 L HA -0.001 4.339 4.340 -0.000 0.000 0.206 122 L C 2.609 179.531 176.870 0.087 0.000 1.074 122 L CA 0.872 55.791 54.840 0.132 0.000 0.745 122 L CB -0.154 41.992 42.059 0.146 0.000 0.898 122 L HN 0.027 nan 8.230 nan 0.000 0.433 123 I N 0.367 120.977 120.570 0.067 0.000 2.208 123 I HA -0.331 3.839 4.170 -0.000 0.000 0.245 123 I C 2.268 178.430 176.117 0.074 0.000 1.097 123 I CA 1.617 62.956 61.300 0.065 0.000 1.363 123 I CB -1.903 36.129 38.000 0.053 0.000 1.051 123 I HN 0.440 nan 8.210 nan 0.000 0.413 124 N N 0.814 119.550 118.700 0.060 0.000 2.069 124 N HA -0.250 4.489 4.740 -0.000 0.000 0.191 124 N C 1.864 177.444 175.510 0.116 0.000 1.031 124 N CA 1.428 54.523 53.050 0.074 0.000 0.852 124 N CB 0.024 38.532 38.487 0.035 0.000 1.018 124 N HN 0.024 nan 8.380 nan 0.000 0.423 125 K N 1.438 121.897 120.400 0.098 0.000 2.026 125 K HA -0.053 4.267 4.320 -0.000 0.000 0.208 125 K C 1.640 178.337 176.600 0.161 0.000 1.048 125 K CA 1.475 57.836 56.287 0.124 0.000 0.929 125 K CB -0.225 32.326 32.500 0.086 0.000 0.713 125 K HN 0.139 nan 8.250 nan 0.000 0.439 126 K N -0.295 120.178 120.400 0.121 0.000 2.020 126 K HA -0.206 4.114 4.320 -0.000 0.000 0.212 126 K C 2.417 179.093 176.600 0.128 0.000 1.050 126 K CA 1.728 58.081 56.287 0.110 0.000 0.929 126 K CB -0.662 31.891 32.500 0.088 0.000 0.714 126 K HN 0.237 nan 8.250 nan 0.000 0.443 127 C N 0.245 119.623 119.300 0.131 0.000 2.413 127 C HA -0.187 4.272 4.460 -0.000 0.000 0.277 127 C C 2.556 177.636 174.990 0.151 0.000 1.228 127 C CA 0.821 59.914 59.018 0.125 0.000 1.731 127 C CB -0.942 26.865 27.740 0.112 0.000 2.042 127 C HN 0.516 nan 8.230 nan 0.000 0.468 128 Y N 1.679 122.021 120.300 0.070 0.000 2.193 128 Y HA -0.212 4.338 4.550 -0.000 0.000 0.285 128 Y C 2.355 178.313 175.900 0.097 0.000 1.166 128 Y CA 2.314 60.463 58.100 0.082 0.000 1.181 128 Y CB -0.341 38.162 38.460 0.072 0.000 0.976 128 Y HN 0.508 nan 8.280 nan 0.000 0.520 129 E N -1.085 119.237 120.200 0.204 0.000 2.285 129 E HA -0.176 4.174 4.350 -0.000 0.000 0.194 129 E C 1.926 178.586 176.600 0.099 0.000 0.997 129 E CA 0.983 57.468 56.400 0.142 0.000 0.845 129 E CB -0.152 29.645 29.700 0.161 0.000 0.782 129 E HN 0.471 nan 8.360 nan 0.000 0.491 130 M N 1.220 120.879 119.600 0.099 0.000 2.160 130 M HA 0.038 4.518 4.480 -0.000 0.000 0.264 130 M C 2.167 178.547 176.300 0.134 0.000 1.073 130 M CA 1.392 56.776 55.300 0.139 0.000 1.142 130 M CB -0.383 32.301 32.600 0.139 0.000 1.358 130 M HN 0.038 nan 8.290 nan 0.000 0.422 131 A N -1.046 121.793 122.820 0.031 0.000 1.940 131 A HA -0.149 4.171 4.320 -0.000 0.000 0.219 131 A C 2.259 179.819 177.584 -0.040 0.000 1.176 131 A CA 2.280 54.304 52.037 -0.022 0.000 0.631 131 A CB -1.159 17.786 19.000 -0.093 0.000 0.814 131 A HN 0.576 nan 8.150 nan 0.000 0.446 132 S N -1.412 114.229 115.700 -0.099 0.000 2.399 132 S HA -0.162 4.308 4.470 -0.000 0.000 0.231 132 S C 1.852 176.480 174.600 0.048 0.000 1.022 132 S CA 1.501 59.661 58.200 -0.067 0.000 0.983 132 S CB -0.471 62.673 63.200 -0.094 0.000 0.803 132 S HN 0.894 nan 8.310 nan 0.000 0.480 133 H N 0.798 119.885 119.070 0.030 0.000 2.389 133 H HA 0.072 4.628 4.556 -0.000 0.000 0.299 133 H C 1.817 177.201 175.328 0.093 0.000 1.081 133 H CA 1.141 57.233 56.048 0.074 0.000 1.345 133 H CB -0.222 29.606 29.762 0.110 0.000 1.393 133 H HN 0.139 nan 8.280 nan 0.000 0.520 134 L N 0.767 122.065 121.223 0.124 0.000 2.056 134 L HA -0.039 4.301 4.340 -0.000 0.000 0.207 134 L C 2.384 179.299 176.870 0.075 0.000 1.078 134 L CA 1.510 56.413 54.840 0.105 0.000 0.749 134 L CB -0.834 41.316 42.059 0.152 0.000 0.901 134 L HN 0.314 nan 8.230 nan 0.000 0.433 135 R N -0.898 119.620 120.500 0.031 0.000 2.120 135 R HA -0.108 4.232 4.340 -0.000 0.000 0.234 135 R C 2.247 178.553 176.300 0.009 0.000 1.123 135 R CA 0.828 56.934 56.100 0.010 0.000 0.975 135 R CB -0.274 30.014 30.300 -0.020 0.000 0.866 135 R HN 0.344 nan 8.270 nan 0.000 0.446 136 R N 0.161 120.651 120.500 -0.016 0.000 2.152 136 R HA -0.016 4.324 4.340 -0.000 0.000 0.232 136 R C 1.308 177.593 176.300 -0.026 0.000 1.117 136 R CA 1.263 57.347 56.100 -0.026 0.000 0.981 136 R CB 0.137 30.406 30.300 -0.052 0.000 0.870 136 R HN 0.075 nan 8.270 nan 0.000 0.451 137 S N 0.354 116.039 115.700 -0.025 0.000 2.597 137 S HA 0.065 4.535 4.470 -0.000 0.000 0.224 137 S C -0.160 174.527 174.600 0.145 0.000 0.955 137 S CA -0.230 57.991 58.200 0.035 0.000 0.933 137 S CB 0.766 63.963 63.200 -0.005 0.000 0.788 137 S HN 0.161 nan 8.310 nan 0.000 0.488 138 Q N -0.567 119.290 119.800 0.094 0.000 2.503 138 Q HA -0.152 4.188 4.340 -0.000 0.000 0.267 138 Q C -0.899 175.131 176.000 0.050 0.000 1.030 138 Q CA 0.799 56.636 55.803 0.056 0.000 1.041 138 Q CB -2.354 26.395 28.738 0.020 0.000 1.406 138 Q HN 0.666 nan 8.270 nan 0.000 0.524 139 Y N 0.000 120.312 120.300 0.020 0.000 2.660 139 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 139 Y CA 0.000 58.140 58.100 0.067 0.000 1.940 139 Y CB 0.000 38.562 38.460 0.170 0.000 1.050 139 Y HN 0.000 nan 8.280 nan 0.000 0.758