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 1u1b_1_A DATA FIRST_RESID 1 DATA SEQUENCE KETAAAKFER QHMDSSTSAA SSSNYcNQMM KSRNLTKDRc KPVNTFVHES DATA SEQUENCE LADVQAVcSQ KNVAcKNGQT NcYQSYSTMS ITDcRETGSS KYPNcAYKTT DATA SEQUENCE QANKHIIVAc EGNPYVPVHF DASV 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.611 176.600 0.018 0.000 0.988 1 K CA 0.000 56.296 56.287 0.015 0.000 0.838 1 K CB 0.000 32.509 32.500 0.015 0.000 1.064 2 E N 1.660 121.873 120.200 0.021 0.000 2.274 2 E HA 0.201 4.550 4.350 -0.002 0.000 0.269 2 E C -0.899 175.721 176.600 0.033 0.000 0.891 2 E CA -0.597 55.820 56.400 0.028 0.000 0.784 2 E CB 1.946 31.663 29.700 0.028 0.000 1.225 2 E HN 0.666 nan 8.360 nan 0.000 0.412 3 T N 0.485 115.061 114.554 0.036 0.000 2.726 3 T HA 0.353 4.702 4.350 -0.002 0.000 0.294 3 T C 1.316 176.046 174.700 0.051 0.000 1.013 3 T CA 0.116 62.239 62.100 0.038 0.000 0.996 3 T CB 1.363 70.252 68.868 0.034 0.000 1.016 3 T HN 0.448 nan 8.240 nan 0.000 0.529 4 A N 0.538 123.388 122.820 0.049 0.000 1.930 4 A HA 0.232 4.551 4.320 -0.002 0.000 0.217 4 A C 2.632 180.273 177.584 0.096 0.000 1.175 4 A CA 1.646 53.723 52.037 0.067 0.000 0.627 4 A CB -1.514 17.513 19.000 0.045 0.000 0.815 4 A HN 1.200 nan 8.150 nan 0.000 0.443 5 A N -0.223 122.639 122.820 0.070 0.000 1.930 5 A HA 0.242 4.561 4.320 -0.002 0.000 0.217 5 A C 2.453 180.125 177.584 0.146 0.000 1.175 5 A CA 1.781 53.870 52.037 0.085 0.000 0.627 5 A CB -0.852 18.169 19.000 0.036 0.000 0.815 5 A HN 0.968 nan 8.150 nan 0.000 0.443 6 A N -0.132 122.750 122.820 0.104 0.000 1.930 6 A HA -0.129 4.190 4.320 -0.002 0.000 0.217 6 A C 2.099 179.746 177.584 0.105 0.000 1.175 6 A CA 1.929 54.023 52.037 0.095 0.000 0.627 6 A CB -0.412 18.624 19.000 0.061 0.000 0.815 6 A HN 0.538 nan 8.150 nan 0.000 0.443 7 K N -1.340 119.127 120.400 0.111 0.000 2.057 7 K HA -0.158 4.160 4.320 -0.002 0.000 0.207 7 K C 1.758 178.435 176.600 0.128 0.000 1.049 7 K CA 1.701 58.045 56.287 0.095 0.000 0.931 7 K CB -0.357 32.200 32.500 0.096 0.000 0.714 7 K HN 0.407 nan 8.250 nan 0.000 0.440 8 F N 2.057 122.056 119.950 0.082 0.000 2.171 8 F HA -0.161 4.365 4.527 -0.002 0.000 0.300 8 F C 1.764 177.642 175.800 0.131 0.000 1.090 8 F CA 1.657 59.754 58.000 0.163 0.000 1.293 8 F CB 0.041 39.132 39.000 0.150 0.000 1.013 8 F HN 0.144 nan 8.300 nan 0.000 0.486 9 E N -0.012 120.326 120.200 0.231 0.000 2.051 9 E HA -0.265 4.083 4.350 -0.002 0.000 0.192 9 E C 2.326 178.926 176.600 0.001 0.000 0.991 9 E CA 1.272 57.744 56.400 0.120 0.000 0.799 9 E CB -0.318 29.469 29.700 0.145 0.000 0.748 9 E HN 0.396 nan 8.360 nan 0.000 0.449 10 R N 0.977 121.475 120.500 -0.003 0.000 2.092 10 R HA -0.160 4.179 4.340 -0.002 0.000 0.231 10 R C 2.079 178.326 176.300 -0.088 0.000 1.119 10 R CA 1.496 57.580 56.100 -0.027 0.000 0.970 10 R CB 0.080 30.370 30.300 -0.017 0.000 0.864 10 R HN 0.201 nan 8.270 nan 0.000 0.440 11 Q N -1.501 118.152 119.800 -0.246 0.000 2.269 11 Q HA -0.059 4.280 4.340 -0.002 0.000 0.201 11 Q C 0.836 176.257 176.000 -0.964 0.000 0.946 11 Q CA 0.794 56.258 55.803 -0.565 0.000 0.877 11 Q CB 0.475 28.764 28.738 -0.749 0.000 0.963 11 Q HN 0.591 nan 8.270 nan 0.000 0.472 12 H N -2.068 116.730 119.070 -0.453 0.000 3.622 12 H HA 0.242 4.797 4.556 -0.001 0.000 0.259 12 H C 0.022 175.210 175.328 -0.235 0.000 1.145 12 H CA -0.052 55.644 56.048 -0.587 0.000 1.178 12 H CB 0.947 30.097 29.762 -1.020 0.000 1.542 12 H HN 0.090 nan 8.280 nan 0.000 0.586 13 M N 1.607 121.196 119.600 -0.018 0.000 2.157 13 M HA 0.218 4.697 4.480 -0.002 0.000 0.354 13 M C -0.530 175.829 176.300 0.098 0.000 1.170 13 M CA -0.227 55.108 55.300 0.059 0.000 1.060 13 M CB 1.332 33.978 32.600 0.076 0.000 1.615 13 M HN -0.005 nan 8.290 nan 0.000 0.460 14 D N 1.086 121.535 120.400 0.082 0.000 2.429 14 D HA 0.319 4.958 4.640 -0.002 0.000 0.255 14 D C 0.096 176.500 176.300 0.173 0.000 1.257 14 D CA -0.032 54.033 54.000 0.108 0.000 0.890 14 D CB 0.830 41.714 40.800 0.139 0.000 1.267 14 D HN 0.426 nan 8.370 nan 0.000 0.521 15 S N -0.164 115.605 115.700 0.115 0.000 2.489 15 S HA -0.068 4.401 4.470 -0.002 0.000 0.228 15 S C 1.934 176.590 174.600 0.092 0.000 0.995 15 S CA 0.233 58.498 58.200 0.109 0.000 0.934 15 S CB 0.186 63.432 63.200 0.077 0.000 0.771 15 S HN 0.390 nan 8.310 nan 0.000 0.522 16 S N 1.566 117.313 115.700 0.079 0.000 2.370 16 S HA -0.084 4.385 4.470 -0.002 0.000 0.226 16 S C 1.329 175.939 174.600 0.017 0.000 1.033 16 S CA 1.451 59.676 58.200 0.042 0.000 1.011 16 S CB -0.340 62.880 63.200 0.033 0.000 0.852 16 S HN 0.821 nan 8.310 nan 0.000 0.457 17 T N -0.559 113.999 114.554 0.007 0.000 2.925 17 T HA 0.497 4.846 4.350 -0.002 0.000 0.285 17 T C 0.852 175.466 174.700 -0.142 0.000 1.021 17 T CA -0.256 61.776 62.100 -0.113 0.000 1.042 17 T CB 1.815 70.532 68.868 -0.251 0.000 1.037 17 T HN 0.088 nan 8.240 nan 0.000 0.481 18 S N 0.231 115.839 115.700 -0.153 0.000 2.562 18 S HA 0.524 4.993 4.470 -0.002 0.000 0.221 18 S C 0.697 175.170 174.600 -0.212 0.000 0.975 18 S CA -0.077 58.062 58.200 -0.101 0.000 0.918 18 S CB -0.532 62.630 63.200 -0.064 0.000 0.772 18 S HN 1.485 nan 8.310 nan 0.000 0.531 19 A N 0.091 122.616 122.820 -0.492 0.000 2.549 19 A HA 0.728 5.047 4.320 -0.002 0.000 0.291 19 A C -0.513 176.579 177.584 -0.820 0.000 1.034 19 A CA -0.557 51.107 52.037 -0.621 0.000 0.655 19 A CB -0.111 18.727 19.000 -0.270 0.000 1.299 19 A HN 1.102 nan 8.150 nan 0.000 0.427 20 A N 1.082 123.431 122.820 -0.784 0.000 2.567 20 A HA 0.495 4.813 4.320 -0.002 0.000 0.240 20 A C 1.164 178.441 177.584 -0.511 0.000 1.053 20 A CA 0.844 52.321 52.037 -0.934 0.000 0.755 20 A CB -0.434 18.190 19.000 -0.628 0.000 0.978 20 A HN 1.378 nan 8.150 nan 0.000 0.507 21 S N 1.331 116.784 115.700 -0.411 0.000 2.363 21 S HA 0.060 4.529 4.470 -0.002 0.000 0.184 21 S C 1.473 176.038 174.600 -0.058 0.000 1.256 21 S CA 0.792 58.907 58.200 -0.143 0.000 1.818 21 S CB -0.523 62.663 63.200 -0.023 0.000 0.781 21 S HN 1.267 nan 8.310 nan 0.000 0.371 22 S N 1.130 116.845 115.700 0.026 0.000 2.681 22 S HA 0.236 4.705 4.470 -0.002 0.000 0.270 22 S C 1.265 175.907 174.600 0.070 0.000 1.209 22 S CA -0.004 58.217 58.200 0.035 0.000 0.988 22 S CB 1.040 64.262 63.200 0.037 0.000 1.006 22 S HN 0.526 nan 8.310 nan 0.000 0.558 23 S N -0.140 115.592 115.700 0.053 0.000 2.474 23 S HA -0.107 4.362 4.470 -0.002 0.000 0.235 23 S C 1.236 175.890 174.600 0.089 0.000 0.997 23 S CA 1.131 59.371 58.200 0.066 0.000 0.949 23 S CB -0.995 62.232 63.200 0.044 0.000 0.766 23 S HN 0.825 nan 8.310 nan 0.000 0.517 24 N N -0.608 118.141 118.700 0.080 0.000 2.336 24 N HA 0.039 4.778 4.740 -0.002 0.000 0.189 24 N C 1.105 176.655 175.510 0.067 0.000 1.113 24 N CA -0.059 53.030 53.050 0.065 0.000 0.858 24 N CB -0.092 38.415 38.487 0.033 0.000 0.970 24 N HN 0.484 nan 8.380 nan 0.000 0.471 25 Y N 1.248 121.539 120.300 -0.015 0.000 2.014 25 Y HA -0.414 4.135 4.550 -0.002 0.000 0.272 25 Y C 2.416 178.286 175.900 -0.049 0.000 1.164 25 Y CA 1.850 59.922 58.100 -0.046 0.000 1.114 25 Y CB -0.745 37.687 38.460 -0.047 0.000 0.961 25 Y HN 0.145 nan 8.280 nan 0.000 0.489 26 c N 0.878 119.479 118.600 0.003 0.000 2.413 26 c HA -0.227 4.342 4.570 -0.002 0.000 0.276 26 c C 2.571 176.594 174.090 -0.111 0.000 1.236 26 c CA 1.428 57.708 56.329 -0.082 0.000 1.735 26 c CB -1.479 41.104 42.510 0.122 0.000 2.031 26 c HN 0.663 nan 8.230 nan 0.000 0.474 27 N N 0.617 119.335 118.700 0.030 0.000 2.094 27 N HA -0.163 4.576 4.740 -0.002 0.000 0.191 27 N C 1.790 177.275 175.510 -0.040 0.000 1.023 27 N CA 1.474 54.568 53.050 0.074 0.000 0.857 27 N CB -0.527 38.005 38.487 0.076 0.000 1.013 27 N HN 0.686 nan 8.380 nan 0.000 0.426 28 Q N -0.499 119.228 119.800 -0.122 0.000 2.083 28 Q HA 0.069 4.408 4.340 -0.002 0.000 0.198 28 Q C 1.978 177.826 176.000 -0.254 0.000 0.969 28 Q CA 0.781 56.487 55.803 -0.162 0.000 0.838 28 Q CB -0.006 28.637 28.738 -0.158 0.000 0.900 28 Q HN 0.298 nan 8.270 nan 0.000 0.436 29 M N -0.039 119.288 119.600 -0.454 0.000 2.132 29 M HA -0.087 4.392 4.480 -0.002 0.000 0.263 29 M C 2.097 178.229 176.300 -0.280 0.000 1.065 29 M CA 1.260 56.220 55.300 -0.566 0.000 1.122 29 M CB -0.623 31.261 32.600 -1.194 0.000 1.365 29 M HN 0.291 nan 8.290 nan 0.000 0.411 30 M N 0.050 119.526 119.600 -0.207 0.000 2.202 30 M HA -0.196 4.283 4.480 -0.002 0.000 0.262 30 M C 2.051 178.307 176.300 -0.075 0.000 1.063 30 M CA 1.499 56.713 55.300 -0.143 0.000 1.097 30 M CB -1.282 31.103 32.600 -0.358 0.000 1.382 30 M HN 0.312 nan 8.290 nan 0.000 0.413 31 K N 0.414 120.771 120.400 -0.072 0.000 2.021 31 K HA -0.098 4.220 4.320 -0.002 0.000 0.205 31 K C 2.089 178.658 176.600 -0.052 0.000 1.047 31 K CA 1.802 58.066 56.287 -0.038 0.000 0.943 31 K CB -0.029 32.452 32.500 -0.033 0.000 0.725 31 K HN 0.318 nan 8.250 nan 0.000 0.439 32 S N 0.496 116.143 115.700 -0.089 0.000 2.402 32 S HA -0.027 4.442 4.470 -0.002 0.000 0.229 32 S C 1.650 176.209 174.600 -0.069 0.000 1.021 32 S CA 0.431 58.582 58.200 -0.083 0.000 0.974 32 S CB -0.175 62.958 63.200 -0.113 0.000 0.800 32 S HN 0.242 nan 8.310 nan 0.000 0.484 33 R N 1.847 122.305 120.500 -0.070 0.000 2.335 33 R HA 0.242 4.581 4.340 -0.002 0.000 0.223 33 R C -0.141 176.141 176.300 -0.031 0.000 0.940 33 R CA -0.027 56.049 56.100 -0.040 0.000 1.086 33 R CB -1.256 29.045 30.300 0.002 0.000 1.073 33 R HN 0.468 nan 8.270 nan 0.000 0.504 34 N N 0.627 119.311 118.700 -0.025 0.000 2.740 34 N HA -0.186 4.553 4.740 -0.002 0.000 0.248 34 N C 0.083 175.587 175.510 -0.010 0.000 1.062 34 N CA 0.556 53.600 53.050 -0.010 0.000 0.704 34 N CB -1.463 37.019 38.487 -0.008 0.000 0.968 34 N HN 0.306 nan 8.380 nan 0.000 0.547 35 L N -0.384 120.829 121.223 -0.016 0.000 2.700 35 L HA 0.134 4.472 4.340 -0.002 0.000 0.234 35 L C 1.301 178.190 176.870 0.031 0.000 1.156 35 L CA 0.858 55.683 54.840 -0.025 0.000 0.946 35 L CB 0.146 42.155 42.059 -0.084 0.000 1.216 35 L HN 0.304 nan 8.230 nan 0.000 0.493 36 T N -6.471 108.127 114.554 0.074 0.000 3.399 36 T HA 0.160 4.509 4.350 -0.002 0.000 0.305 36 T C 1.277 176.102 174.700 0.209 0.000 0.983 36 T CA -0.524 61.671 62.100 0.158 0.000 0.967 36 T CB 0.287 69.265 68.868 0.183 0.000 1.186 36 T HN -0.154 nan 8.240 nan 0.000 0.504 37 K N 2.431 122.915 120.400 0.139 0.000 2.002 37 K HA -0.063 4.256 4.320 -0.002 0.000 0.209 37 K C 1.658 178.379 176.600 0.202 0.000 1.048 37 K CA 2.134 58.512 56.287 0.152 0.000 0.930 37 K CB -0.179 32.366 32.500 0.074 0.000 0.714 37 K HN 0.673 nan 8.250 nan 0.000 0.438 38 D N -0.078 120.355 120.400 0.055 0.000 2.338 38 D HA -0.036 4.603 4.640 -0.002 0.000 0.208 38 D C 0.922 176.920 176.300 -0.503 0.000 0.997 38 D CA 0.253 54.173 54.000 -0.134 0.000 0.880 38 D CB 0.211 40.952 40.800 -0.099 0.000 0.980 38 D HN 0.249 nan 8.370 nan 0.000 0.509 39 R N -1.598 118.747 120.500 -0.258 0.000 2.756 39 R HA 0.525 4.864 4.340 -0.002 0.000 0.273 39 R C -1.586 174.775 176.300 0.101 0.000 1.030 39 R CA -0.889 55.045 56.100 -0.276 0.000 0.887 39 R CB 0.341 30.512 30.300 -0.216 0.000 1.274 39 R HN -0.084 nan 8.270 nan 0.000 0.461 40 c N 1.424 120.118 118.600 0.157 0.000 2.303 40 c HA 0.361 4.930 4.570 -0.002 0.000 0.341 40 c C 0.317 174.509 174.090 0.170 0.000 1.244 40 c CA -0.413 56.043 56.329 0.212 0.000 1.765 40 c CB 0.043 42.644 42.510 0.151 0.000 2.379 40 c HN 0.696 nan 8.230 nan 0.000 0.530 41 K N 4.414 124.934 120.400 0.199 0.000 2.416 41 K HA 0.103 4.422 4.320 -0.002 0.000 0.283 41 K C -1.601 175.128 176.600 0.216 0.000 1.037 41 K CA -0.790 55.576 56.287 0.132 0.000 0.995 41 K CB 0.743 33.272 32.500 0.049 0.000 0.938 41 K HN 0.342 nan 8.250 nan 0.000 0.475 42 P HA -0.177 nan 4.420 nan 0.000 0.215 42 P C -0.450 176.958 177.300 0.180 0.000 1.153 42 P CA 0.667 63.847 63.100 0.133 0.000 0.853 42 P CB 0.283 32.027 31.700 0.074 0.000 0.788 43 V N -1.498 118.485 119.914 0.116 0.000 2.851 43 V HA 0.609 4.727 4.120 -0.002 0.000 0.307 43 V C -1.843 174.221 176.094 -0.051 0.000 1.129 43 V CA -0.687 61.651 62.300 0.064 0.000 0.932 43 V CB 2.184 34.036 31.823 0.048 0.000 1.024 43 V HN -0.111 nan 8.190 nan 0.000 0.426 44 N N 2.340 120.941 118.700 -0.164 0.000 2.369 44 N HA 0.662 5.401 4.740 -0.002 0.000 0.287 44 N C -1.232 173.976 175.510 -0.503 0.000 1.067 44 N CA -0.239 52.596 53.050 -0.358 0.000 0.888 44 N CB 2.588 40.776 38.487 -0.497 0.000 1.616 44 N HN 0.669 nan 8.380 nan 0.000 0.482 45 T N 2.582 116.736 114.554 -0.666 0.000 2.824 45 T HA 0.517 4.866 4.350 -0.002 0.000 0.280 45 T C -0.970 173.243 174.700 -0.811 0.000 0.995 45 T CA -0.129 61.533 62.100 -0.730 0.000 1.009 45 T CB 0.258 68.478 68.868 -1.080 0.000 0.955 45 T HN 0.240 nan 8.240 nan 0.000 0.452 46 F N 1.613 121.397 119.950 -0.278 0.000 2.469 46 F HA 0.549 5.075 4.527 -0.002 0.000 0.332 46 F C -0.021 175.516 175.800 -0.440 0.000 1.103 46 F CA -1.081 56.749 58.000 -0.282 0.000 0.979 46 F CB 1.504 40.439 39.000 -0.109 0.000 1.137 46 F HN 0.183 nan 8.300 nan 0.000 0.463 47 V N 3.539 123.334 119.914 -0.200 0.000 2.394 47 V HA 0.238 4.357 4.120 -0.002 0.000 0.282 47 V C -0.160 175.749 176.094 -0.308 0.000 1.031 47 V CA -0.795 61.386 62.300 -0.199 0.000 0.881 47 V CB 0.919 32.766 31.823 0.040 0.000 0.982 47 V HN 0.621 nan 8.190 nan 0.000 0.451 48 H N 4.139 123.257 119.070 0.079 0.000 2.483 48 H HA 0.510 5.065 4.556 -0.002 0.000 0.224 48 H C -0.201 175.153 175.328 0.043 0.000 1.690 48 H CA -0.208 55.866 56.048 0.043 0.000 1.217 48 H CB 0.277 30.036 29.762 -0.006 0.000 1.619 48 H HN 0.647 nan 8.280 nan 0.000 0.528 49 E N 0.566 120.831 120.200 0.109 0.000 2.446 49 E HA 0.222 4.571 4.350 -0.002 0.000 0.276 49 E C -0.068 176.583 176.600 0.085 0.000 0.969 49 E CA -0.786 55.668 56.400 0.091 0.000 0.800 49 E CB 1.936 31.686 29.700 0.083 0.000 1.341 49 E HN 0.343 nan 8.360 nan 0.000 0.460 50 S N 0.094 115.837 115.700 0.071 0.000 2.593 50 S HA 0.057 4.525 4.470 -0.002 0.000 0.269 50 S C 1.158 175.803 174.600 0.075 0.000 1.334 50 S CA -0.533 57.707 58.200 0.066 0.000 1.015 50 S CB 0.639 63.870 63.200 0.052 0.000 0.912 50 S HN 0.529 nan 8.310 nan 0.000 0.541 51 L N 2.346 123.615 121.223 0.076 0.000 2.079 51 L HA 0.035 4.374 4.340 -0.002 0.000 0.210 51 L C 2.559 179.467 176.870 0.063 0.000 1.081 51 L CA 2.362 57.255 54.840 0.087 0.000 0.752 51 L CB -1.595 40.513 42.059 0.082 0.000 0.896 51 L HN 0.955 nan 8.230 nan 0.000 0.433 52 A N -0.947 121.901 122.820 0.047 0.000 1.933 52 A HA -0.212 4.107 4.320 -0.002 0.000 0.218 52 A C 1.992 179.593 177.584 0.028 0.000 1.175 52 A CA 1.845 53.901 52.037 0.031 0.000 0.628 52 A CB -0.769 18.248 19.000 0.028 0.000 0.814 52 A HN 0.516 nan 8.150 nan 0.000 0.444 53 D N -0.542 119.882 120.400 0.040 0.000 2.178 53 D HA -0.061 4.578 4.640 -0.002 0.000 0.202 53 D C 1.980 178.301 176.300 0.035 0.000 0.974 53 D CA 1.148 55.171 54.000 0.039 0.000 0.841 53 D CB -0.124 40.705 40.800 0.050 0.000 0.953 53 D HN 0.245 nan 8.370 nan 0.000 0.478 54 V N 0.588 120.533 119.914 0.052 0.000 2.407 54 V HA -0.166 3.953 4.120 -0.002 0.000 0.245 54 V C 2.375 178.460 176.094 -0.016 0.000 1.041 54 V CA 1.211 63.544 62.300 0.055 0.000 1.040 54 V CB -0.380 31.533 31.823 0.151 0.000 0.671 54 V HN 0.140 nan 8.190 nan 0.000 0.455 55 Q N 0.158 119.946 119.800 -0.020 0.000 2.124 55 Q HA -0.159 4.179 4.340 -0.002 0.000 0.202 55 Q C 2.329 178.276 176.000 -0.089 0.000 0.977 55 Q CA 1.648 57.407 55.803 -0.074 0.000 0.850 55 Q CB -0.408 28.305 28.738 -0.041 0.000 0.901 55 Q HN 0.659 nan 8.270 nan 0.000 0.429 56 A N 0.340 123.129 122.820 -0.051 0.000 2.125 56 A HA -0.111 4.208 4.320 -0.002 0.000 0.219 56 A C 2.195 179.721 177.584 -0.096 0.000 1.156 56 A CA 0.917 52.922 52.037 -0.052 0.000 0.671 56 A CB -0.420 18.573 19.000 -0.010 0.000 0.794 56 A HN 0.215 nan 8.150 nan 0.000 0.459 57 V N -1.062 118.785 119.914 -0.112 0.000 2.594 57 V HA -0.289 3.830 4.120 -0.002 0.000 0.253 57 V C 2.324 178.282 176.094 -0.227 0.000 1.069 57 V CA 1.782 63.995 62.300 -0.145 0.000 1.082 57 V CB -1.051 30.706 31.823 -0.109 0.000 0.680 57 V HN 0.720 nan 8.190 nan 0.000 0.469 58 c N 0.730 119.143 118.600 -0.312 0.000 2.449 58 c HA -0.039 4.530 4.570 -0.002 0.000 0.283 58 c C 2.480 176.173 174.090 -0.663 0.000 1.453 58 c CA 1.115 57.080 56.329 -0.606 0.000 1.779 58 c CB -1.469 40.784 42.510 -0.429 0.000 1.779 58 c HN 0.726 nan 8.230 nan 0.000 0.546 59 S N -1.470 114.037 115.700 -0.322 0.000 2.602 59 S HA 0.248 4.717 4.470 -0.002 0.000 0.240 59 S C 0.220 174.766 174.600 -0.091 0.000 0.992 59 S CA -0.380 57.710 58.200 -0.184 0.000 0.971 59 S CB 0.030 63.181 63.200 -0.083 0.000 0.855 59 S HN 0.699 nan 8.310 nan 0.000 0.481 60 Q N 1.235 120.943 119.800 -0.154 0.000 2.994 60 Q HA 0.400 4.739 4.340 -0.002 0.000 0.189 60 Q C -0.445 175.495 176.000 -0.099 0.000 1.108 60 Q CA -0.967 54.653 55.803 -0.306 0.000 0.683 60 Q CB 0.353 28.655 28.738 -0.727 0.000 3.959 60 Q HN 0.218 nan 8.270 nan 0.000 0.357 61 K N 2.433 122.638 120.400 -0.324 0.000 2.395 61 K HA -0.040 4.279 4.320 -0.002 0.000 0.283 61 K C -0.553 176.050 176.600 0.004 0.000 1.068 61 K CA 0.202 56.471 56.287 -0.030 0.000 1.039 61 K CB -0.161 32.322 32.500 -0.029 0.000 0.924 61 K HN 0.425 nan 8.250 nan 0.000 0.468 62 N N 3.450 122.149 118.700 -0.003 0.000 2.497 62 N HA 0.132 4.871 4.740 -0.002 0.000 0.271 62 N C -0.637 174.730 175.510 -0.237 0.000 1.142 62 N CA -0.502 52.364 53.050 -0.306 0.000 0.965 62 N CB 0.720 39.094 38.487 -0.189 0.000 1.077 62 N HN 0.333 nan 8.380 nan 0.000 0.462 63 V N -0.008 119.720 119.914 -0.310 0.000 3.206 63 V HA 0.797 4.916 4.120 -0.002 0.000 0.305 63 V C -0.517 175.464 176.094 -0.188 0.000 1.257 63 V CA -1.205 60.982 62.300 -0.187 0.000 1.057 63 V CB 0.926 32.665 31.823 -0.141 0.000 1.075 63 V HN 0.692 nan 8.190 nan 0.000 0.443 64 A N 0.405 123.151 122.820 -0.122 0.000 2.401 64 A HA 0.630 4.949 4.320 -0.002 0.000 0.259 64 A C 0.372 177.905 177.584 -0.085 0.000 1.103 64 A CA -0.129 51.849 52.037 -0.098 0.000 0.789 64 A CB -0.070 18.890 19.000 -0.066 0.000 1.035 64 A HN 1.205 nan 8.150 nan 0.000 0.491 65 c N 1.982 120.538 118.600 -0.073 0.000 2.580 65 c HA 0.228 4.797 4.570 -0.002 0.000 0.371 65 c C 1.934 176.012 174.090 -0.021 0.000 1.308 65 c CA -0.703 55.601 56.329 -0.042 0.000 2.428 65 c CB 0.403 42.895 42.510 -0.031 0.000 2.529 65 c HN 0.948 nan 8.230 nan 0.000 0.657 66 K N 2.208 122.612 120.400 0.006 0.000 2.209 66 K HA -0.118 4.201 4.320 -0.002 0.000 0.204 66 K C 1.404 178.006 176.600 0.004 0.000 1.048 66 K CA 1.346 57.641 56.287 0.013 0.000 0.940 66 K CB -0.398 32.127 32.500 0.042 0.000 0.729 66 K HN 0.807 nan 8.250 nan 0.000 0.451 67 N N -0.318 118.379 118.700 -0.005 0.000 2.383 67 N HA -0.022 4.717 4.740 -0.002 0.000 0.192 67 N C 1.052 176.547 175.510 -0.025 0.000 1.141 67 N CA 0.999 54.038 53.050 -0.020 0.000 0.851 67 N CB 0.401 38.863 38.487 -0.042 0.000 0.976 67 N HN 0.221 nan 8.380 nan 0.000 0.465 68 G N -0.419 108.366 108.800 -0.026 0.000 2.241 68 G HA2 -0.304 3.654 3.960 -0.002 0.000 0.244 68 G HA3 -0.304 3.654 3.960 -0.002 0.000 0.244 68 G C -0.019 174.860 174.900 -0.035 0.000 0.998 68 G CA 0.203 45.287 45.100 -0.028 0.000 0.621 68 G HN 0.496 nan 8.290 nan 0.000 0.519 69 Q N 0.205 119.982 119.800 -0.039 0.000 2.492 69 Q HA 0.453 4.792 4.340 -0.002 0.000 0.238 69 Q C 1.368 177.335 176.000 -0.054 0.000 1.045 69 Q CA 0.967 56.745 55.803 -0.041 0.000 0.934 69 Q CB 0.474 29.186 28.738 -0.043 0.000 1.276 69 Q HN 0.523 nan 8.270 nan 0.000 0.521 70 T N -2.318 112.204 114.554 -0.054 0.000 3.228 70 T HA 0.086 4.435 4.350 -0.002 0.000 0.278 70 T C 0.226 174.855 174.700 -0.119 0.000 1.014 70 T CA -0.525 61.522 62.100 -0.089 0.000 0.904 70 T CB -0.170 68.656 68.868 -0.071 0.000 1.110 70 T HN 0.581 nan 8.240 nan 0.000 0.541 71 N N 0.558 119.216 118.700 -0.070 0.000 2.376 71 N HA 0.168 4.907 4.740 -0.002 0.000 0.249 71 N C -0.468 174.985 175.510 -0.094 0.000 1.140 71 N CA -0.443 52.608 53.050 0.001 0.000 0.870 71 N CB -0.692 37.874 38.487 0.132 0.000 1.124 71 N HN 0.293 nan 8.380 nan 0.000 0.505 72 c N 0.639 119.053 118.600 -0.309 0.000 2.366 72 c HA 0.593 5.161 4.570 -0.002 0.000 0.345 72 c C -0.716 173.012 174.090 -0.603 0.000 1.209 72 c CA -0.408 55.759 56.329 -0.270 0.000 2.050 72 c CB -0.282 42.130 42.510 -0.163 0.000 2.359 72 c HN 0.420 nan 8.230 nan 0.000 0.527 73 Y N 0.815 121.043 120.300 -0.119 0.000 2.457 73 Y HA 0.484 5.032 4.550 -0.002 0.000 0.343 73 Y C -0.030 175.768 175.900 -0.171 0.000 0.994 73 Y CA -0.494 57.526 58.100 -0.133 0.000 1.031 73 Y CB 1.136 39.518 38.460 -0.130 0.000 1.246 73 Y HN 0.605 nan 8.280 nan 0.000 0.449 74 Q N 1.985 121.749 119.800 -0.059 0.000 2.256 74 Q HA 0.522 4.861 4.340 -0.002 0.000 0.257 74 Q C -0.645 175.272 176.000 -0.138 0.000 0.936 74 Q CA -0.859 54.885 55.803 -0.098 0.000 0.903 74 Q CB 1.338 30.010 28.738 -0.110 0.000 1.263 74 Q HN 0.812 nan 8.270 nan 0.000 0.440 75 S N 2.922 118.586 115.700 -0.060 0.000 2.549 75 S HA 0.096 4.565 4.470 -0.002 0.000 0.279 75 S C 0.378 175.030 174.600 0.087 0.000 1.321 75 S CA -0.440 57.735 58.200 -0.042 0.000 1.054 75 S CB 0.357 63.588 63.200 0.051 0.000 0.899 75 S HN 0.647 nan 8.310 nan 0.000 0.497 76 Y N 2.439 122.814 120.300 0.125 0.000 2.242 76 Y HA -0.013 4.535 4.550 -0.002 0.000 0.291 76 Y C 1.918 177.963 175.900 0.242 0.000 1.137 76 Y CA 0.826 59.003 58.100 0.128 0.000 1.181 76 Y CB -0.912 37.594 38.460 0.076 0.000 0.989 76 Y HN 0.857 nan 8.280 nan 0.000 0.527 77 S N -0.708 115.187 115.700 0.325 0.000 2.722 77 S HA 0.459 4.928 4.470 -0.002 0.000 0.292 77 S C 0.174 174.780 174.600 0.011 0.000 1.135 77 S CA -0.503 57.807 58.200 0.183 0.000 1.003 77 S CB 1.545 64.814 63.200 0.115 0.000 1.067 77 S HN 0.261 nan 8.310 nan 0.000 0.546 78 T N -0.446 113.996 114.554 -0.186 0.000 2.909 78 T HA 0.604 4.953 4.350 -0.002 0.000 0.289 78 T C -0.173 174.475 174.700 -0.087 0.000 1.005 78 T CA -0.664 61.255 62.100 -0.302 0.000 1.084 78 T CB 0.038 68.713 68.868 -0.322 0.000 0.975 78 T HN 0.656 nan 8.240 nan 0.000 0.509 79 M N 1.873 121.447 119.600 -0.043 0.000 2.716 79 M HA 0.420 4.899 4.480 -0.002 0.000 0.307 79 M C 0.161 176.485 176.300 0.038 0.000 1.223 79 M CA -0.984 54.328 55.300 0.020 0.000 0.871 79 M CB 2.518 35.150 32.600 0.053 0.000 1.739 79 M HN 0.717 nan 8.290 nan 0.000 0.475 80 S N 2.550 118.290 115.700 0.067 0.000 2.474 80 S HA 0.671 5.139 4.470 -0.002 0.000 0.276 80 S C -0.710 173.973 174.600 0.138 0.000 1.227 80 S CA -0.675 57.586 58.200 0.102 0.000 1.050 80 S CB -0.181 63.091 63.200 0.120 0.000 0.939 80 S HN 0.548 nan 8.310 nan 0.000 0.490 81 I N 1.510 122.161 120.570 0.135 0.000 3.174 81 I HA 0.707 4.876 4.170 -0.002 0.000 0.313 81 I C -0.994 175.208 176.117 0.141 0.000 1.155 81 I CA -0.794 60.555 61.300 0.081 0.000 0.977 81 I CB 2.414 40.444 38.000 0.051 0.000 1.248 81 I HN 0.333 nan 8.210 nan 0.000 0.453 82 T N 1.634 116.262 114.554 0.123 0.000 2.890 82 T HA 0.340 4.689 4.350 -0.002 0.000 0.295 82 T C -1.229 173.546 174.700 0.125 0.000 0.993 82 T CA -0.356 61.856 62.100 0.185 0.000 0.979 82 T CB 0.975 70.046 68.868 0.339 0.000 0.967 82 T HN 0.503 nan 8.240 nan 0.000 0.441 83 D N 2.045 122.493 120.400 0.079 0.000 2.249 83 D HA 0.312 4.951 4.640 -0.002 0.000 0.246 83 D C -0.368 175.982 176.300 0.083 0.000 1.114 83 D CA -0.231 53.785 54.000 0.027 0.000 0.854 83 D CB 1.071 41.888 40.800 0.028 0.000 1.132 83 D HN 0.479 nan 8.370 nan 0.000 0.461 84 c N 3.823 122.450 118.600 0.044 0.000 2.251 84 c HA 0.447 5.015 4.570 -0.002 0.000 0.323 84 c C 0.650 174.850 174.090 0.183 0.000 1.241 84 c CA -0.728 55.657 56.329 0.093 0.000 1.601 84 c CB -0.263 42.200 42.510 -0.079 0.000 2.251 84 c HN 0.317 nan 8.230 nan 0.000 0.488 85 R N 2.058 122.729 120.500 0.285 0.000 2.534 85 R HA 0.321 4.660 4.340 -0.002 0.000 0.301 85 R C -0.243 176.190 176.300 0.223 0.000 0.961 85 R CA -0.485 55.770 56.100 0.258 0.000 0.871 85 R CB 1.636 32.012 30.300 0.126 0.000 1.170 85 R HN 0.761 nan 8.270 nan 0.000 0.446 86 E N 1.310 121.550 120.200 0.066 0.000 2.467 86 E HA -0.050 4.298 4.350 -0.002 0.000 0.264 86 E C 0.258 176.789 176.600 -0.115 0.000 1.020 86 E CA 0.616 56.864 56.400 -0.254 0.000 0.945 86 E CB 0.628 30.187 29.700 -0.234 0.000 0.942 86 E HN 0.523 nan 8.360 nan 0.000 0.449 87 T N -1.155 113.309 114.554 -0.151 0.000 2.881 87 T HA 0.294 4.643 4.350 -0.002 0.000 0.278 87 T C 1.296 175.956 174.700 -0.067 0.000 0.982 87 T CA -0.445 61.611 62.100 -0.073 0.000 0.989 87 T CB 1.487 70.317 68.868 -0.065 0.000 1.058 87 T HN 0.477 nan 8.240 nan 0.000 0.529 88 G N 0.119 108.897 108.800 -0.038 0.000 2.470 88 G HA2 -0.106 3.853 3.960 -0.002 0.000 0.220 88 G HA3 -0.106 3.853 3.960 -0.002 0.000 0.220 88 G C 1.402 176.282 174.900 -0.034 0.000 1.121 88 G CA 0.703 45.786 45.100 -0.029 0.000 0.766 88 G HN 0.948 nan 8.290 nan 0.000 0.553 89 S N -0.758 114.917 115.700 -0.041 0.000 2.557 89 S HA 0.345 4.814 4.470 -0.002 0.000 0.223 89 S C 0.913 175.481 174.600 -0.054 0.000 0.969 89 S CA 0.108 58.285 58.200 -0.039 0.000 0.927 89 S CB 0.319 63.501 63.200 -0.031 0.000 0.806 89 S HN 0.144 nan 8.310 nan 0.000 0.489 90 S N 2.125 117.776 115.700 -0.082 0.000 2.533 90 S HA 0.376 4.845 4.470 -0.002 0.000 0.282 90 S C -0.428 174.133 174.600 -0.065 0.000 1.304 90 S CA -0.270 57.863 58.200 -0.112 0.000 1.063 90 S CB 0.280 63.349 63.200 -0.218 0.000 0.881 90 S HN 0.575 nan 8.310 nan 0.000 0.493 91 K N 4.308 124.684 120.400 -0.041 0.000 2.616 91 K HA 0.093 4.412 4.320 -0.002 0.000 0.255 91 K C -1.464 175.161 176.600 0.041 0.000 0.995 91 K CA -0.670 55.623 56.287 0.011 0.000 0.860 91 K CB 0.705 33.207 32.500 0.005 0.000 1.264 91 K HN 0.719 nan 8.250 nan 0.000 0.451 92 Y N 5.273 125.558 120.300 -0.025 0.000 2.993 92 Y HA -0.073 4.476 4.550 -0.002 0.000 0.340 92 Y C -1.678 174.217 175.900 -0.009 0.000 1.273 92 Y CA 0.005 58.099 58.100 -0.011 0.000 1.545 92 Y CB 0.792 39.251 38.460 -0.001 0.000 1.275 92 Y HN 0.545 nan 8.280 nan 0.000 0.617 93 P HA 0.037 nan 4.420 nan 0.000 0.255 93 P C -0.706 176.350 177.300 -0.407 0.000 1.248 93 P CA 0.621 63.077 63.100 -1.074 0.000 0.807 93 P CB 0.347 31.465 31.700 -0.970 0.000 1.150 94 N N 0.495 119.067 118.700 -0.213 0.000 3.298 94 N HA 0.071 4.810 4.740 -0.002 0.000 0.292 94 N C -0.427 175.036 175.510 -0.079 0.000 1.271 94 N CA -0.068 52.912 53.050 -0.117 0.000 1.184 94 N CB -0.444 37.989 38.487 -0.089 0.000 1.452 94 N HN 0.112 nan 8.380 nan 0.000 0.534 95 c N 1.053 119.624 118.600 -0.048 0.000 2.653 95 c HA 0.591 5.160 4.570 -0.002 0.000 0.421 95 c C 1.107 175.133 174.090 -0.108 0.000 1.334 95 c CA -0.772 55.519 56.329 -0.064 0.000 1.885 95 c CB -0.704 41.869 42.510 0.105 0.000 2.645 95 c HN 0.581 nan 8.230 nan 0.000 0.601 96 A N 2.782 125.413 122.820 -0.315 0.000 2.475 96 A HA 0.864 5.183 4.320 -0.002 0.000 0.301 96 A C -1.510 175.781 177.584 -0.488 0.000 1.059 96 A CA -0.406 51.503 52.037 -0.212 0.000 0.710 96 A CB 0.892 19.821 19.000 -0.118 0.000 1.288 96 A HN 0.791 nan 8.150 nan 0.000 0.408 97 Y N 0.230 120.542 120.300 0.020 0.000 2.545 97 Y HA 0.596 5.145 4.550 -0.002 0.000 0.348 97 Y C 0.105 176.028 175.900 0.039 0.000 1.002 97 Y CA -0.830 57.289 58.100 0.032 0.000 1.039 97 Y CB 2.233 40.718 38.460 0.041 0.000 1.271 97 Y HN 0.701 nan 8.280 nan 0.000 0.467 98 K N 0.733 121.249 120.400 0.195 0.000 2.156 98 K HA 0.491 4.810 4.320 -0.002 0.000 0.271 98 K C -1.017 175.684 176.600 0.167 0.000 0.995 98 K CA -0.152 56.217 56.287 0.135 0.000 0.890 98 K CB 1.057 33.612 32.500 0.092 0.000 1.073 98 K HN 0.612 nan 8.250 nan 0.000 0.454 99 T N 3.847 118.487 114.554 0.145 0.000 2.749 99 T HA 0.346 4.695 4.350 -0.002 0.000 0.287 99 T C -0.890 173.875 174.700 0.109 0.000 0.970 99 T CA -0.451 61.745 62.100 0.159 0.000 0.980 99 T CB 0.957 69.930 68.868 0.175 0.000 0.924 99 T HN 0.619 nan 8.240 nan 0.000 0.456 100 T N 4.726 119.343 114.554 0.105 0.000 2.847 100 T HA 0.326 4.675 4.350 -0.002 0.000 0.291 100 T C -0.161 174.577 174.700 0.063 0.000 0.998 100 T CA -0.762 61.381 62.100 0.071 0.000 0.967 100 T CB 1.242 70.149 68.868 0.066 0.000 0.954 100 T HN 0.490 nan 8.240 nan 0.000 0.441 101 Q N 1.540 121.362 119.800 0.036 0.000 2.259 101 Q HA 0.751 5.090 4.340 -0.002 0.000 0.246 101 Q C -0.387 175.633 176.000 0.033 0.000 0.920 101 Q CA -0.700 55.118 55.803 0.026 0.000 0.895 101 Q CB 1.566 30.295 28.738 -0.014 0.000 1.220 101 Q HN 0.809 nan 8.270 nan 0.000 0.439 102 A N 2.492 125.338 122.820 0.044 0.000 2.601 102 A HA 0.535 4.853 4.320 -0.002 0.000 0.291 102 A C -1.608 175.998 177.584 0.038 0.000 1.075 102 A CA -0.930 51.130 52.037 0.039 0.000 0.671 102 A CB 1.517 20.545 19.000 0.047 0.000 1.277 102 A HN 0.745 nan 8.150 nan 0.000 0.417 103 N N 1.343 120.056 118.700 0.021 0.000 2.573 103 N HA 0.452 5.191 4.740 -0.002 0.000 0.262 103 N C -1.295 174.199 175.510 -0.026 0.000 1.029 103 N CA -0.248 52.802 53.050 0.001 0.000 0.882 103 N CB 1.638 40.119 38.487 -0.010 0.000 1.204 103 N HN 0.604 nan 8.380 nan 0.000 0.519 104 K N 0.289 120.671 120.400 -0.030 0.000 2.499 104 K HA 0.386 4.705 4.320 -0.002 0.000 0.277 104 K C -0.842 175.703 176.600 -0.092 0.000 1.025 104 K CA -0.792 55.459 56.287 -0.061 0.000 0.900 104 K CB 1.998 34.523 32.500 0.041 0.000 1.494 104 K HN 0.356 nan 8.250 nan 0.000 0.442 105 H N 1.414 120.509 119.070 0.043 0.000 2.732 105 H HA 0.219 4.775 4.556 -0.001 0.000 0.351 105 H C 0.051 175.380 175.328 0.002 0.000 1.090 105 H CA 0.211 56.273 56.048 0.023 0.000 1.431 105 H CB 0.534 30.304 29.762 0.014 0.000 1.447 105 H HN 0.458 nan 8.280 nan 0.000 0.582 106 I N 0.089 120.705 120.570 0.077 0.000 2.648 106 I HA 0.538 4.707 4.170 -0.002 0.000 0.304 106 I C -0.561 175.446 176.117 -0.183 0.000 1.009 106 I CA -0.970 60.284 61.300 -0.076 0.000 1.114 106 I CB 1.842 39.812 38.000 -0.050 0.000 1.293 106 I HN 0.307 nan 8.210 nan 0.000 0.449 107 I N 5.861 126.202 120.570 -0.382 0.000 2.439 107 I HA 0.494 4.663 4.170 -0.002 0.000 0.285 107 I C -0.438 175.398 176.117 -0.469 0.000 1.021 107 I CA -0.882 60.231 61.300 -0.312 0.000 1.091 107 I CB 1.948 39.815 38.000 -0.222 0.000 1.242 107 I HN 0.573 nan 8.210 nan 0.000 0.439 108 V N 2.620 122.350 119.914 -0.305 0.000 3.001 108 V HA 0.949 5.068 4.120 -0.002 0.000 0.314 108 V C -0.138 175.887 176.094 -0.116 0.000 1.099 108 V CA -0.742 61.384 62.300 -0.290 0.000 0.989 108 V CB 1.801 33.436 31.823 -0.313 0.000 1.040 108 V HN 0.727 nan 8.190 nan 0.000 0.434 109 A N 1.420 124.208 122.820 -0.053 0.000 2.301 109 A HA 0.786 5.105 4.320 -0.002 0.000 0.312 109 A C -0.125 177.381 177.584 -0.131 0.000 1.182 109 A CA -0.346 51.694 52.037 0.005 0.000 0.826 109 A CB 0.531 19.596 19.000 0.108 0.000 1.134 109 A HN 1.175 nan 8.150 nan 0.000 0.501 110 c N 0.931 119.417 118.600 -0.190 0.000 2.529 110 c HA 0.923 5.492 4.570 -0.002 0.000 0.329 110 c C 0.159 173.859 174.090 -0.649 0.000 1.194 110 c CA -0.404 55.586 56.329 -0.566 0.000 1.779 110 c CB 1.171 43.097 42.510 -0.973 0.000 2.322 110 c HN 1.013 nan 8.230 nan 0.000 0.500 111 E N -0.239 119.610 120.200 -0.585 0.000 2.416 111 E HA 0.534 4.883 4.350 -0.002 0.000 0.280 111 E C -0.454 176.097 176.600 -0.083 0.000 1.055 111 E CA 0.216 56.489 56.400 -0.213 0.000 0.825 111 E CB 2.133 31.790 29.700 -0.072 0.000 1.312 111 E HN 1.423 nan 8.360 nan 0.000 0.452 112 G N 1.622 110.479 108.800 0.094 0.000 2.655 112 G HA2 -0.091 3.868 3.960 -0.002 0.000 0.680 112 G HA3 -0.091 3.868 3.960 -0.002 0.000 0.680 112 G C -1.217 173.771 174.900 0.146 0.000 1.302 112 G CA -0.253 44.898 45.100 0.085 0.000 0.872 112 G HN 0.574 nan 8.290 nan 0.000 0.540 113 N N 0.672 119.422 118.700 0.083 0.000 2.621 113 N HA 0.588 5.327 4.740 -0.002 0.000 0.271 113 N C -2.176 173.359 175.510 0.041 0.000 1.181 113 N CA -0.969 52.123 53.050 0.070 0.000 0.805 113 N CB 0.823 39.338 38.487 0.046 0.000 1.351 113 N HN 0.628 nan 8.380 nan 0.000 0.539 114 P HA 0.024 nan 4.420 nan 0.000 0.265 114 P C -1.002 176.350 177.300 0.087 0.000 1.187 114 P CA 0.091 63.222 63.100 0.052 0.000 0.766 114 P CB 0.200 31.915 31.700 0.025 0.000 0.820 115 Y N 3.755 124.017 120.300 -0.063 0.000 2.680 115 Y HA 0.292 4.841 4.550 -0.002 0.000 0.356 115 Y C 0.337 176.166 175.900 -0.118 0.000 1.122 115 Y CA -0.321 57.727 58.100 -0.087 0.000 1.509 115 Y CB -0.398 37.997 38.460 -0.107 0.000 1.245 115 Y HN 0.135 nan 8.280 nan 0.000 0.513 116 V N 3.903 123.671 119.914 -0.244 0.000 3.113 116 V HA 0.743 4.862 4.120 -0.002 0.000 0.316 116 V C -2.852 173.006 176.094 -0.394 0.000 1.125 116 V CA -3.426 58.714 62.300 -0.267 0.000 1.026 116 V CB 1.938 33.673 31.823 -0.146 0.000 1.080 116 V HN 0.418 nan 8.190 nan 0.000 0.444 117 P HA 0.358 nan 4.420 nan 0.000 0.276 117 P C 0.293 177.194 177.300 -0.665 0.000 1.235 117 P CA 0.094 62.767 63.100 -0.711 0.000 0.772 117 P CB 1.127 32.146 31.700 -1.135 0.000 0.871 118 V N -0.340 119.335 119.914 -0.399 0.000 3.382 118 V HA 0.404 4.522 4.120 -0.002 0.000 0.296 118 V C -0.196 176.037 176.094 0.232 0.000 1.529 118 V CA 0.125 62.397 62.300 -0.046 0.000 1.048 118 V CB -0.828 30.987 31.823 -0.013 0.000 0.878 118 V HN 0.601 nan 8.190 nan 0.000 0.442 119 H N -0.170 118.936 119.070 0.061 0.000 3.086 119 H HA 0.576 5.130 4.556 -0.002 0.000 0.353 119 H C -2.075 173.370 175.328 0.196 0.000 1.134 119 H CA -0.758 55.420 56.048 0.216 0.000 1.248 119 H CB 1.838 31.650 29.762 0.084 0.000 1.878 119 H HN 0.143 nan 8.280 nan 0.000 0.527 120 F N 4.648 124.258 119.950 -0.566 0.000 2.404 120 F HA 0.245 4.772 4.527 -0.001 0.000 0.358 120 F C 0.436 175.741 175.800 -0.826 0.000 1.120 120 F CA -0.214 57.437 58.000 -0.583 0.000 1.144 120 F CB 1.070 39.497 39.000 -0.956 0.000 1.133 120 F HN 0.804 nan 8.300 nan 0.000 0.495 121 D N 3.496 123.475 120.400 -0.702 0.000 2.269 121 D HA 0.399 5.038 4.640 -0.002 0.000 0.220 121 D C -0.141 176.073 176.300 -0.145 0.000 0.962 121 D CA 1.210 55.036 54.000 -0.291 0.000 0.884 121 D CB 0.470 41.207 40.800 -0.104 0.000 1.023 121 D HN 0.627 nan 8.370 nan 0.000 0.484 122 A N -1.201 121.421 122.820 -0.330 0.000 2.483 122 A HA 0.581 4.899 4.320 -0.002 0.000 0.294 122 A C -1.464 176.063 177.584 -0.094 0.000 1.077 122 A CA -0.262 51.741 52.037 -0.056 0.000 0.633 122 A CB 0.671 19.657 19.000 -0.024 0.000 1.318 122 A HN 0.177 nan 8.150 nan 0.000 0.455 123 S N -0.739 115.015 115.700 0.090 0.000 2.548 123 S HA 0.902 5.370 4.470 -0.002 0.000 0.286 123 S C -0.307 174.346 174.600 0.088 0.000 1.098 123 S CA 0.010 58.277 58.200 0.111 0.000 0.930 123 S CB 1.104 64.431 63.200 0.212 0.000 1.070 123 S HN 2.335 nan 8.310 nan 0.000 0.480 124 V N 0.000 119.979 119.914 0.109 0.000 2.409 124 V HA 0.000 4.119 4.120 -0.002 0.000 0.244 124 V CA 0.000 62.369 62.300 0.115 0.000 1.235 124 V CB 0.000 31.865 31.823 0.071 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556