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 1jvu_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 0.000 176.610 176.600 0.017 0.000 0.988 1 K CA 0.000 56.295 56.287 0.014 0.000 0.838 1 K CB 0.000 32.509 32.500 0.015 0.000 1.064 2 E N 0.897 121.109 120.200 0.021 0.000 2.321 2 E HA 0.468 4.816 4.350 -0.003 0.000 0.281 2 E C -0.363 176.256 176.600 0.032 0.000 0.910 2 E CA -0.118 56.297 56.400 0.026 0.000 0.770 2 E CB 1.844 31.558 29.700 0.025 0.000 1.225 2 E HN 0.990 nan 8.360 nan 0.000 0.417 3 T N 0.603 115.179 114.554 0.037 0.000 2.828 3 T HA 0.406 4.754 4.350 -0.003 0.000 0.290 3 T C 1.350 176.084 174.700 0.057 0.000 1.019 3 T CA 0.082 62.206 62.100 0.041 0.000 1.031 3 T CB 1.488 70.379 68.868 0.039 0.000 1.001 3 T HN 0.522 nan 8.240 nan 0.000 0.531 4 A N 1.415 124.269 122.820 0.057 0.000 1.908 4 A HA 0.099 4.417 4.320 -0.003 0.000 0.218 4 A C 2.665 180.317 177.584 0.114 0.000 1.181 4 A CA 2.018 54.103 52.037 0.080 0.000 0.627 4 A CB -1.581 17.454 19.000 0.058 0.000 0.818 4 A HN 1.268 nan 8.150 nan 0.000 0.445 5 A N -0.394 122.475 122.820 0.081 0.000 1.933 5 A HA 0.195 4.513 4.320 -0.003 0.000 0.218 5 A C 2.468 180.143 177.584 0.151 0.000 1.175 5 A CA 2.007 54.101 52.037 0.095 0.000 0.628 5 A CB -0.897 18.127 19.000 0.040 0.000 0.814 5 A HN 1.071 nan 8.150 nan 0.000 0.444 6 A N -0.412 122.472 122.820 0.107 0.000 1.968 6 A HA -0.084 4.234 4.320 -0.003 0.000 0.217 6 A C 2.093 179.735 177.584 0.097 0.000 1.169 6 A CA 1.783 53.877 52.037 0.094 0.000 0.638 6 A CB -0.366 18.671 19.000 0.060 0.000 0.812 6 A HN 0.544 nan 8.150 nan 0.000 0.446 7 K N -1.384 119.078 120.400 0.103 0.000 2.097 7 K HA -0.127 4.191 4.320 -0.003 0.000 0.205 7 K C 1.745 178.402 176.600 0.096 0.000 1.050 7 K CA 1.458 57.790 56.287 0.076 0.000 0.938 7 K CB -0.313 32.236 32.500 0.081 0.000 0.718 7 K HN 0.399 nan 8.250 nan 0.000 0.442 8 F N 2.325 122.313 119.950 0.062 0.000 2.102 8 F HA -0.162 4.363 4.527 -0.002 0.000 0.298 8 F C 1.761 177.622 175.800 0.102 0.000 1.105 8 F CA 1.758 59.837 58.000 0.133 0.000 1.239 8 F CB -0.015 39.067 39.000 0.137 0.000 0.991 8 F HN 0.116 nan 8.300 nan 0.000 0.474 9 E N -0.008 120.326 120.200 0.224 0.000 2.077 9 E HA -0.277 4.071 4.350 -0.003 0.000 0.193 9 E C 2.311 178.900 176.600 -0.020 0.000 0.989 9 E CA 1.297 57.765 56.400 0.113 0.000 0.800 9 E CB -0.381 29.408 29.700 0.149 0.000 0.746 9 E HN 0.429 nan 8.360 nan 0.000 0.452 10 R N 1.150 121.634 120.500 -0.026 0.000 2.073 10 R HA -0.187 4.152 4.340 -0.003 0.000 0.234 10 R C 2.192 178.413 176.300 -0.132 0.000 1.134 10 R CA 1.747 57.816 56.100 -0.051 0.000 0.952 10 R CB 0.031 30.308 30.300 -0.038 0.000 0.850 10 R HN 0.202 nan 8.270 nan 0.000 0.433 11 Q N -1.518 118.091 119.800 -0.318 0.000 2.245 11 Q HA -0.073 4.265 4.340 -0.003 0.000 0.201 11 Q C 1.016 176.387 176.000 -1.047 0.000 0.955 11 Q CA 0.847 56.263 55.803 -0.646 0.000 0.870 11 Q CB 0.407 28.637 28.738 -0.848 0.000 0.945 11 Q HN 0.614 nan 8.270 nan 0.000 0.461 12 H N -1.882 116.831 119.070 -0.597 0.000 3.170 12 H HA 0.253 4.807 4.556 -0.003 0.000 0.264 12 H C 0.101 175.236 175.328 -0.322 0.000 1.113 12 H CA -0.036 55.578 56.048 -0.724 0.000 1.194 12 H CB 0.900 30.031 29.762 -1.052 0.000 1.553 12 H HN 0.096 nan 8.280 nan 0.000 0.538 13 M N 1.517 121.091 119.600 -0.043 0.000 2.157 13 M HA 0.201 4.679 4.480 -0.003 0.000 0.354 13 M C -0.469 175.914 176.300 0.139 0.000 1.170 13 M CA -0.206 55.135 55.300 0.068 0.000 1.060 13 M CB 1.402 34.054 32.600 0.086 0.000 1.615 13 M HN -0.004 nan 8.290 nan 0.000 0.460 14 D N 1.052 121.520 120.400 0.113 0.000 2.517 14 D HA 0.297 4.936 4.640 -0.003 0.000 0.263 14 D C -0.005 176.398 176.300 0.172 0.000 1.233 14 D CA -0.035 54.039 54.000 0.123 0.000 0.849 14 D CB 0.729 41.607 40.800 0.130 0.000 1.261 14 D HN 0.419 nan 8.370 nan 0.000 0.516 15 S N -0.436 115.340 115.700 0.126 0.000 2.561 15 S HA -0.046 4.422 4.470 -0.003 0.000 0.225 15 S C 1.726 176.390 174.600 0.106 0.000 0.977 15 S CA 0.142 58.415 58.200 0.123 0.000 0.926 15 S CB 0.203 63.455 63.200 0.088 0.000 0.769 15 S HN 0.383 nan 8.310 nan 0.000 0.533 16 S N 1.542 117.299 115.700 0.095 0.000 2.515 16 S HA 0.002 4.471 4.470 -0.003 0.000 0.231 16 S C 1.047 175.673 174.600 0.043 0.000 0.987 16 S CA 0.637 58.871 58.200 0.058 0.000 0.936 16 S CB -0.190 63.034 63.200 0.040 0.000 0.766 16 S HN 0.766 nan 8.310 nan 0.000 0.528 17 T N -0.933 113.659 114.554 0.064 0.000 2.893 17 T HA 0.502 4.850 4.350 -0.003 0.000 0.293 17 T C 0.632 175.241 174.700 -0.152 0.000 1.027 17 T CA -0.399 61.663 62.100 -0.063 0.000 0.988 17 T CB 2.022 70.812 68.868 -0.130 0.000 1.043 17 T HN -0.005 nan 8.240 nan 0.000 0.461 18 S N 0.764 116.339 115.700 -0.209 0.000 2.524 18 S HA 0.581 5.050 4.470 -0.003 0.000 0.216 18 S C 0.798 175.165 174.600 -0.388 0.000 0.987 18 S CA -0.003 58.091 58.200 -0.178 0.000 0.909 18 S CB -0.112 63.041 63.200 -0.078 0.000 0.781 18 S HN 1.348 nan 8.310 nan 0.000 0.521 19 A N 0.544 123.004 122.820 -0.601 0.000 2.594 19 A HA 0.847 5.165 4.320 -0.003 0.000 0.291 19 A C -0.566 176.585 177.584 -0.723 0.000 1.105 19 A CA -0.520 51.175 52.037 -0.569 0.000 0.694 19 A CB 0.627 19.466 19.000 -0.267 0.000 1.291 19 A HN 0.758 nan 8.150 nan 0.000 0.410 20 A N 1.310 123.797 122.820 -0.554 0.000 2.639 20 A HA 0.457 4.775 4.320 -0.003 0.000 0.295 20 A C 1.407 178.766 177.584 -0.375 0.000 1.443 20 A CA 0.416 52.061 52.037 -0.654 0.000 1.117 20 A CB -1.168 17.612 19.000 -0.368 0.000 1.098 20 A HN 1.831 nan 8.150 nan 0.000 0.552 21 S N 2.316 117.808 115.700 -0.347 0.000 2.393 21 S HA -0.195 4.273 4.470 -0.003 0.000 0.235 21 S C 1.153 175.720 174.600 -0.055 0.000 1.061 21 S CA 1.607 59.726 58.200 -0.136 0.000 1.129 21 S CB -0.840 62.334 63.200 -0.043 0.000 1.011 21 S HN 1.659 nan 8.310 nan 0.000 0.436 22 S N -0.192 115.513 115.700 0.009 0.000 2.806 22 S HA 0.613 5.081 4.470 -0.003 0.000 0.306 22 S C 0.861 175.500 174.600 0.064 0.000 1.167 22 S CA -0.191 58.027 58.200 0.030 0.000 0.847 22 S CB 1.342 64.564 63.200 0.036 0.000 1.216 22 S HN 0.433 nan 8.310 nan 0.000 0.532 23 S N 0.778 116.509 115.700 0.052 0.000 2.447 23 S HA -0.073 4.395 4.470 -0.003 0.000 0.233 23 S C 1.203 175.854 174.600 0.085 0.000 1.006 23 S CA 0.797 59.034 58.200 0.063 0.000 0.957 23 S CB -0.799 62.426 63.200 0.041 0.000 0.773 23 S HN 0.659 nan 8.310 nan 0.000 0.507 24 N N 0.720 119.465 118.700 0.075 0.000 2.409 24 N HA 0.015 4.753 4.740 -0.003 0.000 0.179 24 N C 1.180 176.728 175.510 0.063 0.000 1.032 24 N CA 0.669 53.754 53.050 0.058 0.000 0.898 24 N CB -0.556 37.949 38.487 0.030 0.000 0.971 24 N HN 0.549 nan 8.380 nan 0.000 0.441 25 Y N 1.586 121.870 120.300 -0.027 0.000 1.997 25 Y HA -0.409 4.139 4.550 -0.003 0.000 0.265 25 Y C 2.513 178.367 175.900 -0.076 0.000 1.193 25 Y CA 1.857 59.920 58.100 -0.062 0.000 1.106 25 Y CB -0.692 37.733 38.460 -0.058 0.000 0.940 25 Y HN 0.078 nan 8.280 nan 0.000 0.494 26 c N 0.568 119.209 118.600 0.068 0.000 2.425 26 c HA -0.189 4.380 4.570 -0.003 0.000 0.277 26 c C 2.501 176.532 174.090 -0.097 0.000 1.280 26 c CA 1.239 57.548 56.329 -0.033 0.000 1.744 26 c CB -1.442 41.162 42.510 0.157 0.000 1.989 26 c HN 0.648 nan 8.230 nan 0.000 0.491 27 N N 0.837 119.560 118.700 0.039 0.000 2.120 27 N HA -0.139 4.599 4.740 -0.003 0.000 0.188 27 N C 1.799 177.281 175.510 -0.047 0.000 1.024 27 N CA 1.379 54.475 53.050 0.077 0.000 0.852 27 N CB -0.529 38.007 38.487 0.082 0.000 1.003 27 N HN 0.673 nan 8.380 nan 0.000 0.424 28 Q N -0.303 119.419 119.800 -0.131 0.000 2.046 28 Q HA 0.054 4.392 4.340 -0.003 0.000 0.200 28 Q C 1.961 177.798 176.000 -0.272 0.000 0.975 28 Q CA 0.932 56.627 55.803 -0.180 0.000 0.836 28 Q CB -0.040 28.585 28.738 -0.188 0.000 0.896 28 Q HN 0.292 nan 8.270 nan 0.000 0.428 29 M N -0.189 119.127 119.600 -0.473 0.000 2.156 29 M HA -0.067 4.411 4.480 -0.003 0.000 0.264 29 M C 2.125 178.256 176.300 -0.281 0.000 1.067 29 M CA 1.191 56.147 55.300 -0.574 0.000 1.131 29 M CB -0.573 31.276 32.600 -1.252 0.000 1.368 29 M HN 0.306 nan 8.290 nan 0.000 0.416 30 M N 0.090 119.553 119.600 -0.227 0.000 2.108 30 M HA -0.197 4.282 4.480 -0.003 0.000 0.261 30 M C 2.116 178.359 176.300 -0.095 0.000 1.066 30 M CA 1.627 56.820 55.300 -0.179 0.000 1.107 30 M CB -1.329 30.969 32.600 -0.504 0.000 1.356 30 M HN 0.257 nan 8.290 nan 0.000 0.406 31 K N -0.369 119.983 120.400 -0.080 0.000 2.002 31 K HA -0.126 4.193 4.320 -0.003 0.000 0.209 31 K C 2.342 178.910 176.600 -0.053 0.000 1.048 31 K CA 1.759 58.022 56.287 -0.039 0.000 0.930 31 K CB -0.130 32.350 32.500 -0.033 0.000 0.714 31 K HN 0.124 nan 8.250 nan 0.000 0.438 32 S N 0.301 115.948 115.700 -0.088 0.000 2.374 32 S HA -0.099 4.370 4.470 -0.003 0.000 0.227 32 S C 1.662 176.223 174.600 -0.065 0.000 1.037 32 S CA 1.152 59.299 58.200 -0.089 0.000 1.024 32 S CB -0.131 62.984 63.200 -0.142 0.000 0.861 32 S HN 0.275 nan 8.310 nan 0.000 0.456 33 R N 1.314 121.780 120.500 -0.057 0.000 2.319 33 R HA 0.225 4.563 4.340 -0.003 0.000 0.204 33 R C 0.275 176.558 176.300 -0.029 0.000 0.954 33 R CA -0.001 56.084 56.100 -0.026 0.000 1.066 33 R CB -1.033 29.289 30.300 0.038 0.000 0.991 33 R HN 0.432 nan 8.270 nan 0.000 0.486 34 N N 0.593 119.278 118.700 -0.025 0.000 2.754 34 N HA -0.176 4.562 4.740 -0.003 0.000 0.248 34 N C 0.212 175.716 175.510 -0.009 0.000 1.093 34 N CA 0.509 53.553 53.050 -0.011 0.000 0.699 34 N CB -1.247 37.236 38.487 -0.008 0.000 1.016 34 N HN 0.287 nan 8.380 nan 0.000 0.552 35 L N -0.404 120.807 121.223 -0.020 0.000 2.592 35 L HA 0.089 4.427 4.340 -0.003 0.000 0.227 35 L C 1.569 178.463 176.870 0.039 0.000 1.127 35 L CA 1.150 55.973 54.840 -0.028 0.000 0.884 35 L CB 0.107 42.107 42.059 -0.098 0.000 1.065 35 L HN 0.243 nan 8.230 nan 0.000 0.457 36 T N -5.192 109.409 114.554 0.078 0.000 3.296 36 T HA 0.117 4.465 4.350 -0.003 0.000 0.285 36 T C 1.115 175.939 174.700 0.208 0.000 1.014 36 T CA -0.446 61.756 62.100 0.170 0.000 0.920 36 T CB 0.441 69.416 68.868 0.178 0.000 1.143 36 T HN 0.059 nan 8.240 nan 0.000 0.522 37 K N 0.931 121.421 120.400 0.150 0.000 2.098 37 K HA 0.027 4.346 4.320 -0.003 0.000 0.203 37 K C 0.929 177.663 176.600 0.224 0.000 1.051 37 K CA 1.183 57.565 56.287 0.158 0.000 0.957 37 K CB 0.215 32.763 32.500 0.079 0.000 0.738 37 K HN 0.123 nan 8.250 nan 0.000 0.447 38 D N -0.016 120.460 120.400 0.126 0.000 2.388 38 D HA 0.051 4.689 4.640 -0.003 0.000 0.208 38 D C -0.021 176.136 176.300 -0.239 0.000 1.035 38 D CA 0.367 54.371 54.000 0.007 0.000 0.875 38 D CB 0.545 41.331 40.800 -0.022 0.000 0.984 38 D HN 0.293 nan 8.370 nan 0.000 0.508 39 R N -1.900 118.523 120.500 -0.128 0.000 2.829 39 R HA 0.348 4.686 4.340 -0.003 0.000 0.284 39 R C -1.490 174.881 176.300 0.120 0.000 1.006 39 R CA -0.774 55.146 56.100 -0.300 0.000 0.844 39 R CB 0.022 30.185 30.300 -0.228 0.000 1.309 39 R HN -0.153 nan 8.270 nan 0.000 0.494 40 c N 1.712 120.416 118.600 0.174 0.000 2.349 40 c HA 0.295 4.864 4.570 -0.003 0.000 0.348 40 c C 0.553 174.757 174.090 0.189 0.000 1.223 40 c CA -0.381 56.094 56.329 0.244 0.000 1.746 40 c CB -0.315 42.300 42.510 0.174 0.000 2.360 40 c HN 0.611 nan 8.230 nan 0.000 0.533 41 K N 4.544 125.067 120.400 0.205 0.000 2.436 41 K HA 0.053 4.371 4.320 -0.003 0.000 0.282 41 K C -1.520 175.220 176.600 0.233 0.000 1.044 41 K CA -0.765 55.604 56.287 0.138 0.000 1.028 41 K CB 0.735 33.266 32.500 0.051 0.000 0.919 41 K HN 0.344 nan 8.250 nan 0.000 0.474 42 P HA -0.217 nan 4.420 nan 0.000 0.213 42 P C -0.141 177.269 177.300 0.185 0.000 1.170 42 P CA 0.796 63.979 63.100 0.138 0.000 0.902 42 P CB 0.200 31.946 31.700 0.077 0.000 0.789 43 V N -1.547 118.440 119.914 0.123 0.000 2.841 43 V HA 0.660 4.779 4.120 -0.003 0.000 0.310 43 V C -1.568 174.527 176.094 0.001 0.000 1.090 43 V CA -0.688 61.665 62.300 0.088 0.000 0.930 43 V CB 1.887 33.752 31.823 0.069 0.000 1.014 43 V HN -0.014 nan 8.190 nan 0.000 0.425 44 N N 2.389 121.039 118.700 -0.084 0.000 2.452 44 N HA 0.555 5.294 4.740 -0.003 0.000 0.277 44 N C -1.287 174.001 175.510 -0.371 0.000 1.078 44 N CA -0.285 52.612 53.050 -0.256 0.000 0.947 44 N CB 2.438 40.690 38.487 -0.392 0.000 1.655 44 N HN 0.663 nan 8.380 nan 0.000 0.490 45 T N 2.791 117.020 114.554 -0.542 0.000 2.824 45 T HA 0.501 4.849 4.350 -0.003 0.000 0.280 45 T C -0.884 173.376 174.700 -0.733 0.000 0.995 45 T CA -0.075 61.642 62.100 -0.639 0.000 1.009 45 T CB 0.216 68.420 68.868 -1.108 0.000 0.955 45 T HN 0.237 nan 8.240 nan 0.000 0.452 46 F N 1.703 121.487 119.950 -0.277 0.000 2.443 46 F HA 0.548 5.073 4.527 -0.003 0.000 0.335 46 F C 0.047 175.602 175.800 -0.409 0.000 1.104 46 F CA -0.963 56.871 58.000 -0.275 0.000 1.013 46 F CB 1.464 40.391 39.000 -0.122 0.000 1.136 46 F HN 0.172 nan 8.300 nan 0.000 0.470 47 V N 3.625 123.435 119.914 -0.174 0.000 2.370 47 V HA 0.223 4.341 4.120 -0.003 0.000 0.283 47 V C -0.124 175.830 176.094 -0.234 0.000 1.023 47 V CA -0.814 61.390 62.300 -0.160 0.000 0.857 47 V CB 0.982 32.834 31.823 0.049 0.000 0.985 47 V HN 0.634 nan 8.190 nan 0.000 0.443 48 H N 3.976 123.094 119.070 0.080 0.000 2.553 48 H HA 0.481 5.035 4.556 -0.003 0.000 0.222 48 H C -0.186 175.170 175.328 0.047 0.000 1.779 48 H CA -0.219 55.859 56.048 0.051 0.000 1.241 48 H CB 0.301 30.065 29.762 0.003 0.000 1.647 48 H HN 0.610 nan 8.280 nan 0.000 0.523 49 E N 0.725 120.994 120.200 0.114 0.000 2.410 49 E HA 0.229 4.577 4.350 -0.003 0.000 0.269 49 E C 0.033 176.686 176.600 0.089 0.000 0.937 49 E CA -0.786 55.671 56.400 0.095 0.000 0.793 49 E CB 1.942 31.692 29.700 0.084 0.000 1.314 49 E HN 0.351 nan 8.360 nan 0.000 0.447 50 S N 0.081 115.825 115.700 0.074 0.000 2.585 50 S HA 0.057 4.526 4.470 -0.003 0.000 0.273 50 S C 1.168 175.813 174.600 0.076 0.000 1.339 50 S CA -0.520 57.721 58.200 0.068 0.000 1.028 50 S CB 0.629 63.861 63.200 0.053 0.000 0.906 50 S HN 0.518 nan 8.310 nan 0.000 0.528 51 L N 2.436 123.705 121.223 0.076 0.000 2.046 51 L HA 0.045 4.383 4.340 -0.003 0.000 0.208 51 L C 2.580 179.487 176.870 0.062 0.000 1.077 51 L CA 2.391 57.282 54.840 0.085 0.000 0.747 51 L CB -1.559 40.548 42.059 0.080 0.000 0.896 51 L HN 0.956 nan 8.230 nan 0.000 0.432 52 A N -0.893 121.955 122.820 0.047 0.000 1.902 52 A HA -0.227 4.091 4.320 -0.003 0.000 0.217 52 A C 2.004 179.607 177.584 0.031 0.000 1.181 52 A CA 1.888 53.944 52.037 0.032 0.000 0.623 52 A CB -0.836 18.181 19.000 0.029 0.000 0.818 52 A HN 0.515 nan 8.150 nan 0.000 0.443 53 D N -0.398 120.027 120.400 0.042 0.000 2.117 53 D HA -0.098 4.541 4.640 -0.003 0.000 0.197 53 D C 2.021 178.344 176.300 0.038 0.000 0.987 53 D CA 1.420 55.445 54.000 0.042 0.000 0.829 53 D CB -0.306 40.524 40.800 0.050 0.000 0.961 53 D HN 0.219 nan 8.370 nan 0.000 0.460 54 V N 0.574 120.521 119.914 0.055 0.000 2.453 54 V HA -0.204 3.915 4.120 -0.003 0.000 0.247 54 V C 2.329 178.415 176.094 -0.013 0.000 1.048 54 V CA 1.394 63.729 62.300 0.058 0.000 1.049 54 V CB -0.469 31.443 31.823 0.149 0.000 0.672 54 V HN 0.193 nan 8.190 nan 0.000 0.457 55 Q N 0.004 119.792 119.800 -0.019 0.000 2.167 55 Q HA -0.105 4.233 4.340 -0.003 0.000 0.202 55 Q C 2.357 178.308 176.000 -0.082 0.000 0.970 55 Q CA 1.501 57.259 55.803 -0.074 0.000 0.855 55 Q CB -0.380 28.332 28.738 -0.043 0.000 0.911 55 Q HN 0.670 nan 8.270 nan 0.000 0.438 56 A N 0.331 123.127 122.820 -0.040 0.000 2.070 56 A HA -0.110 4.208 4.320 -0.003 0.000 0.220 56 A C 2.203 179.752 177.584 -0.058 0.000 1.159 56 A CA 0.913 52.931 52.037 -0.031 0.000 0.656 56 A CB -0.434 18.570 19.000 0.007 0.000 0.800 56 A HN 0.215 nan 8.150 nan 0.000 0.453 57 V N -0.879 118.989 119.914 -0.078 0.000 2.594 57 V HA -0.305 3.813 4.120 -0.003 0.000 0.253 57 V C 2.306 178.287 176.094 -0.187 0.000 1.069 57 V CA 1.789 64.029 62.300 -0.101 0.000 1.082 57 V CB -1.157 30.615 31.823 -0.085 0.000 0.680 57 V HN 0.720 nan 8.190 nan 0.000 0.469 58 c N 0.679 119.105 118.600 -0.290 0.000 2.449 58 c HA -0.032 4.536 4.570 -0.003 0.000 0.283 58 c C 2.546 176.259 174.090 -0.627 0.000 1.453 58 c CA 1.080 57.050 56.329 -0.597 0.000 1.779 58 c CB -1.496 40.718 42.510 -0.492 0.000 1.779 58 c HN 0.738 nan 8.230 nan 0.000 0.546 59 S N -1.445 114.093 115.700 -0.271 0.000 2.593 59 S HA 0.192 4.661 4.470 -0.003 0.000 0.236 59 S C 0.481 175.082 174.600 0.002 0.000 0.991 59 S CA -0.341 57.785 58.200 -0.123 0.000 0.963 59 S CB 0.012 63.191 63.200 -0.036 0.000 0.865 59 S HN 0.700 nan 8.310 nan 0.000 0.488 60 Q N 1.431 121.214 119.800 -0.029 0.000 3.014 60 Q HA 0.363 4.701 4.340 -0.003 0.000 0.208 60 Q C -0.223 175.749 176.000 -0.047 0.000 1.154 60 Q CA -0.672 55.090 55.803 -0.069 0.000 0.459 60 Q CB 0.196 28.727 28.738 -0.344 0.000 5.395 60 Q HN 0.235 nan 8.270 nan 0.000 0.328 61 K N 2.509 122.670 120.400 -0.397 0.000 2.338 61 K HA 0.031 4.349 4.320 -0.003 0.000 0.290 61 K C -0.609 175.970 176.600 -0.035 0.000 1.069 61 K CA 0.054 56.257 56.287 -0.141 0.000 0.941 61 K CB 0.084 32.441 32.500 -0.239 0.000 1.023 61 K HN 0.408 nan 8.250 nan 0.000 0.477 62 N N 4.124 122.829 118.700 0.008 0.000 2.452 62 N HA 0.066 4.804 4.740 -0.003 0.000 0.266 62 N C -0.701 174.678 175.510 -0.217 0.000 1.175 62 N CA -0.319 52.590 53.050 -0.235 0.000 0.945 62 N CB 0.665 39.090 38.487 -0.103 0.000 1.063 62 N HN 0.327 nan 8.380 nan 0.000 0.472 63 V N 0.591 120.326 119.914 -0.300 0.000 3.040 63 V HA 0.786 4.905 4.120 -0.003 0.000 0.312 63 V C 0.001 175.978 176.094 -0.194 0.000 1.115 63 V CA -1.265 60.920 62.300 -0.192 0.000 0.998 63 V CB 1.046 32.776 31.823 -0.155 0.000 1.042 63 V HN 0.663 nan 8.190 nan 0.000 0.433 64 A N 1.136 123.880 122.820 -0.126 0.000 2.462 64 A HA 0.531 4.849 4.320 -0.003 0.000 0.243 64 A C 0.436 177.966 177.584 -0.090 0.000 1.076 64 A CA -0.060 51.917 52.037 -0.100 0.000 0.773 64 A CB -0.244 18.717 19.000 -0.066 0.000 1.010 64 A HN 1.169 nan 8.150 nan 0.000 0.493 65 c N 1.692 120.248 118.600 -0.073 0.000 2.520 65 c HA 0.228 4.796 4.570 -0.003 0.000 0.376 65 c C 2.004 176.084 174.090 -0.017 0.000 1.268 65 c CA -0.520 55.787 56.329 -0.037 0.000 2.414 65 c CB 0.482 42.983 42.510 -0.014 0.000 2.521 65 c HN 1.047 nan 8.230 nan 0.000 0.618 66 K N 1.649 122.055 120.400 0.011 0.000 2.152 66 K HA -0.162 4.156 4.320 -0.003 0.000 0.206 66 K C 1.508 178.112 176.600 0.005 0.000 1.048 66 K CA 1.761 58.056 56.287 0.013 0.000 0.933 66 K CB -0.142 32.381 32.500 0.038 0.000 0.721 66 K HN 0.757 nan 8.250 nan 0.000 0.447 67 N N -0.311 118.389 118.700 -0.000 0.000 2.461 67 N HA -0.024 4.714 4.740 -0.003 0.000 0.188 67 N C 0.995 176.493 175.510 -0.020 0.000 1.134 67 N CA 1.090 54.130 53.050 -0.016 0.000 0.878 67 N CB 0.527 38.991 38.487 -0.038 0.000 0.972 67 N HN 0.261 nan 8.380 nan 0.000 0.456 68 G N -0.766 108.021 108.800 -0.021 0.000 2.241 68 G HA2 -0.298 3.661 3.960 -0.003 0.000 0.244 68 G HA3 -0.298 3.661 3.960 -0.003 0.000 0.244 68 G C -0.064 174.818 174.900 -0.029 0.000 0.998 68 G CA 0.169 45.255 45.100 -0.024 0.000 0.621 68 G HN 0.496 nan 8.290 nan 0.000 0.519 69 Q N 0.167 119.949 119.800 -0.031 0.000 2.443 69 Q HA 0.464 4.802 4.340 -0.003 0.000 0.232 69 Q C 1.504 177.477 176.000 -0.046 0.000 1.026 69 Q CA 0.836 56.621 55.803 -0.031 0.000 0.924 69 Q CB 0.514 29.235 28.738 -0.028 0.000 1.256 69 Q HN 0.486 nan 8.270 nan 0.000 0.519 70 T N -2.646 111.881 114.554 -0.045 0.000 3.129 70 T HA 0.050 4.398 4.350 -0.003 0.000 0.267 70 T C 0.379 175.008 174.700 -0.117 0.000 1.018 70 T CA -0.430 61.622 62.100 -0.079 0.000 0.903 70 T CB -0.111 68.721 68.868 -0.059 0.000 1.067 70 T HN 0.578 nan 8.240 nan 0.000 0.549 71 N N 0.894 119.554 118.700 -0.067 0.000 2.466 71 N HA 0.150 4.889 4.740 -0.003 0.000 0.251 71 N C -0.547 174.870 175.510 -0.155 0.000 1.164 71 N CA -0.439 52.603 53.050 -0.014 0.000 0.888 71 N CB -0.803 37.770 38.487 0.144 0.000 1.177 71 N HN 0.289 nan 8.380 nan 0.000 0.498 72 c N 0.649 119.013 118.600 -0.392 0.000 2.391 72 c HA 0.600 5.169 4.570 -0.003 0.000 0.339 72 c C -0.747 172.906 174.090 -0.729 0.000 1.205 72 c CA -0.482 55.631 56.329 -0.360 0.000 1.937 72 c CB -0.142 42.250 42.510 -0.198 0.000 2.341 72 c HN 0.444 nan 8.230 nan 0.000 0.516 73 Y N 0.857 121.076 120.300 -0.135 0.000 2.457 73 Y HA 0.511 5.059 4.550 -0.003 0.000 0.343 73 Y C -0.048 175.735 175.900 -0.195 0.000 0.994 73 Y CA -0.522 57.487 58.100 -0.151 0.000 1.031 73 Y CB 1.178 39.554 38.460 -0.141 0.000 1.246 73 Y HN 0.602 nan 8.280 nan 0.000 0.449 74 Q N 1.863 121.599 119.800 -0.106 0.000 2.282 74 Q HA 0.521 4.859 4.340 -0.003 0.000 0.260 74 Q C -0.603 175.274 176.000 -0.205 0.000 0.964 74 Q CA -0.881 54.835 55.803 -0.145 0.000 0.880 74 Q CB 1.380 30.026 28.738 -0.154 0.000 1.286 74 Q HN 0.810 nan 8.270 nan 0.000 0.445 75 S N 2.851 118.494 115.700 -0.095 0.000 2.549 75 S HA 0.084 4.552 4.470 -0.003 0.000 0.279 75 S C 0.340 174.967 174.600 0.045 0.000 1.321 75 S CA -0.336 57.824 58.200 -0.067 0.000 1.054 75 S CB 0.385 63.595 63.200 0.017 0.000 0.899 75 S HN 0.667 nan 8.310 nan 0.000 0.497 76 Y N 2.377 122.769 120.300 0.152 0.000 2.242 76 Y HA 0.060 4.610 4.550 0.000 0.000 0.291 76 Y C 1.625 177.672 175.900 0.245 0.000 1.137 76 Y CA 0.563 58.757 58.100 0.158 0.000 1.181 76 Y CB -0.468 38.044 38.460 0.087 0.000 0.989 76 Y HN 0.582 nan 8.280 nan 0.000 0.527 77 S N -0.603 115.268 115.700 0.285 0.000 2.690 77 S HA 0.383 4.851 4.470 -0.003 0.000 0.291 77 S C 0.206 174.715 174.600 -0.151 0.000 1.138 77 S CA -0.737 57.533 58.200 0.116 0.000 1.013 77 S CB 1.291 64.539 63.200 0.079 0.000 1.053 77 S HN 0.274 nan 8.310 nan 0.000 0.539 78 T N -0.023 114.336 114.554 -0.324 0.000 2.882 78 T HA 0.651 5.000 4.350 -0.003 0.000 0.287 78 T C -0.192 174.419 174.700 -0.148 0.000 1.014 78 T CA -0.542 61.299 62.100 -0.432 0.000 1.049 78 T CB 0.146 68.823 68.868 -0.318 0.000 1.001 78 T HN 0.480 nan 8.240 nan 0.000 0.525 79 M N 1.257 120.802 119.600 -0.091 0.000 2.658 79 M HA 0.412 4.890 4.480 -0.003 0.000 0.295 79 M C 0.001 176.316 176.300 0.024 0.000 1.248 79 M CA -0.950 54.347 55.300 -0.005 0.000 0.843 79 M CB 2.638 35.256 32.600 0.030 0.000 1.749 79 M HN 0.724 nan 8.290 nan 0.000 0.464 80 S N 2.602 118.340 115.700 0.063 0.000 2.474 80 S HA 0.640 5.108 4.470 -0.003 0.000 0.276 80 S C -0.732 173.963 174.600 0.159 0.000 1.227 80 S CA -0.646 57.619 58.200 0.107 0.000 1.050 80 S CB -0.309 62.968 63.200 0.128 0.000 0.939 80 S HN 0.529 nan 8.310 nan 0.000 0.490 81 I N 1.749 122.402 120.570 0.139 0.000 2.969 81 I HA 0.697 4.866 4.170 -0.003 0.000 0.307 81 I C -0.872 175.314 176.117 0.115 0.000 1.149 81 I CA -0.772 60.572 61.300 0.073 0.000 1.008 81 I CB 2.491 40.518 38.000 0.045 0.000 1.232 81 I HN 0.316 nan 8.210 nan 0.000 0.435 82 T N 2.101 116.710 114.554 0.092 0.000 2.809 82 T HA 0.274 4.623 4.350 -0.003 0.000 0.284 82 T C -1.062 173.715 174.700 0.129 0.000 0.992 82 T CA -0.305 61.879 62.100 0.140 0.000 0.957 82 T CB 1.020 69.990 68.868 0.170 0.000 0.942 82 T HN 0.673 nan 8.240 nan 0.000 0.439 83 D N 2.255 122.711 120.400 0.093 0.000 2.198 83 D HA 0.299 4.937 4.640 -0.003 0.000 0.245 83 D C -0.715 175.658 176.300 0.121 0.000 1.079 83 D CA -0.376 53.663 54.000 0.063 0.000 0.854 83 D CB 0.974 41.804 40.800 0.051 0.000 1.148 83 D HN 0.476 nan 8.370 nan 0.000 0.456 84 c N 4.832 123.495 118.600 0.106 0.000 2.301 84 c HA 0.527 5.095 4.570 -0.003 0.000 0.323 84 c C 0.176 174.397 174.090 0.218 0.000 1.265 84 c CA -0.781 55.644 56.329 0.161 0.000 1.503 84 c CB 0.092 42.637 42.510 0.058 0.000 2.195 84 c HN 0.517 nan 8.230 nan 0.000 0.477 85 R N 1.547 122.219 120.500 0.287 0.000 2.561 85 R HA 0.382 4.720 4.340 -0.003 0.000 0.297 85 R C -0.436 175.982 176.300 0.197 0.000 0.969 85 R CA -0.530 55.712 56.100 0.238 0.000 0.879 85 R CB 1.896 32.270 30.300 0.123 0.000 1.178 85 R HN 0.773 nan 8.270 nan 0.000 0.445 86 E N 2.121 122.360 120.200 0.064 0.000 2.415 86 E HA -0.020 4.328 4.350 -0.003 0.000 0.263 86 E C 0.047 176.558 176.600 -0.148 0.000 0.995 86 E CA 0.056 56.299 56.400 -0.261 0.000 0.915 86 E CB 0.773 30.346 29.700 -0.213 0.000 0.951 86 E HN 0.586 nan 8.360 nan 0.000 0.449 87 T N 0.699 115.139 114.554 -0.190 0.000 2.865 87 T HA 0.371 4.720 4.350 -0.003 0.000 0.302 87 T C 1.170 175.821 174.700 -0.081 0.000 1.078 87 T CA -0.180 61.864 62.100 -0.093 0.000 0.942 87 T CB 1.087 69.914 68.868 -0.069 0.000 1.387 87 T HN 0.447 nan 8.240 nan 0.000 0.557 88 G N 0.007 108.777 108.800 -0.050 0.000 2.459 88 G HA2 -0.022 3.937 3.960 -0.003 0.000 0.213 88 G HA3 -0.022 3.937 3.960 -0.003 0.000 0.213 88 G C 1.752 176.629 174.900 -0.038 0.000 1.155 88 G CA 0.633 45.711 45.100 -0.037 0.000 0.811 88 G HN 0.907 nan 8.290 nan 0.000 0.534 89 S N 0.104 115.780 115.700 -0.039 0.000 2.547 89 S HA 0.092 4.561 4.470 -0.003 0.000 0.235 89 S C 1.333 175.905 174.600 -0.047 0.000 0.980 89 S CA 0.641 58.821 58.200 -0.035 0.000 0.941 89 S CB -0.226 62.957 63.200 -0.029 0.000 0.763 89 S HN 0.153 nan 8.310 nan 0.000 0.532 90 S N 2.343 117.998 115.700 -0.074 0.000 2.457 90 S HA 0.276 4.745 4.470 -0.003 0.000 0.294 90 S C -0.615 173.956 174.600 -0.047 0.000 1.201 90 S CA -0.312 57.829 58.200 -0.098 0.000 1.112 90 S CB -0.256 62.831 63.200 -0.188 0.000 1.018 90 S HN 0.245 nan 8.310 nan 0.000 0.511 91 K N 4.621 125.009 120.400 -0.021 0.000 2.579 91 K HA 0.147 4.465 4.320 -0.003 0.000 0.250 91 K C -0.879 175.750 176.600 0.049 0.000 0.952 91 K CA -0.647 55.652 56.287 0.021 0.000 0.857 91 K CB 1.087 33.593 32.500 0.009 0.000 1.123 91 K HN 0.748 nan 8.250 nan 0.000 0.433 92 Y N 5.468 125.755 120.300 -0.022 0.000 2.904 92 Y HA -0.062 4.486 4.550 -0.003 0.000 0.336 92 Y C -0.860 175.037 175.900 -0.005 0.000 1.263 92 Y CA -0.288 57.808 58.100 -0.007 0.000 1.547 92 Y CB 0.728 39.188 38.460 -0.001 0.000 1.272 92 Y HN 0.484 nan 8.280 nan 0.000 0.596 93 P HA 0.016 nan 4.420 nan 0.000 0.249 93 P C -0.995 176.090 177.300 -0.358 0.000 1.229 93 P CA 0.516 63.014 63.100 -1.002 0.000 0.788 93 P CB 0.039 31.221 31.700 -0.863 0.000 1.072 94 N N 0.284 118.875 118.700 -0.182 0.000 3.188 94 N HA 0.140 4.878 4.740 -0.003 0.000 0.279 94 N C -0.278 175.203 175.510 -0.048 0.000 1.213 94 N CA -0.360 52.636 53.050 -0.090 0.000 1.138 94 N CB -0.281 38.165 38.487 -0.068 0.000 1.417 94 N HN 0.102 nan 8.380 nan 0.000 0.526 95 c N 1.448 120.041 118.600 -0.013 0.000 2.637 95 c HA 0.593 5.161 4.570 -0.003 0.000 0.418 95 c C 1.004 175.051 174.090 -0.072 0.000 1.319 95 c CA -0.772 55.546 56.329 -0.019 0.000 1.949 95 c CB -0.942 41.664 42.510 0.160 0.000 2.639 95 c HN 0.601 nan 8.230 nan 0.000 0.594 96 A N 2.874 125.522 122.820 -0.286 0.000 2.393 96 A HA 0.829 5.147 4.320 -0.003 0.000 0.306 96 A C -1.398 175.892 177.584 -0.489 0.000 1.050 96 A CA -0.374 51.538 52.037 -0.209 0.000 0.724 96 A CB 0.724 19.656 19.000 -0.113 0.000 1.248 96 A HN 0.797 nan 8.150 nan 0.000 0.424 97 Y N 0.385 120.703 120.300 0.029 0.000 2.570 97 Y HA 0.599 5.147 4.550 -0.003 0.000 0.345 97 Y C 0.205 176.133 175.900 0.047 0.000 1.014 97 Y CA -0.734 57.391 58.100 0.042 0.000 1.063 97 Y CB 2.254 40.747 38.460 0.054 0.000 1.272 97 Y HN 0.674 nan 8.280 nan 0.000 0.477 98 K N 1.119 121.644 120.400 0.208 0.000 2.265 98 K HA 0.454 4.772 4.320 -0.003 0.000 0.267 98 K C -1.081 175.625 176.600 0.177 0.000 0.994 98 K CA -0.359 56.015 56.287 0.145 0.000 0.860 98 K CB 0.879 33.436 32.500 0.095 0.000 1.099 98 K HN 0.703 nan 8.250 nan 0.000 0.448 99 T N 3.134 117.783 114.554 0.159 0.000 2.817 99 T HA 0.233 4.582 4.350 -0.003 0.000 0.293 99 T C -0.771 173.993 174.700 0.106 0.000 0.964 99 T CA -0.121 62.079 62.100 0.167 0.000 1.085 99 T CB 1.086 70.062 68.868 0.179 0.000 0.921 99 T HN 0.571 nan 8.240 nan 0.000 0.502 100 T N 3.557 118.169 114.554 0.097 0.000 3.050 100 T HA 0.328 4.676 4.350 -0.003 0.000 0.310 100 T C -0.611 174.115 174.700 0.042 0.000 0.978 100 T CA -0.808 61.328 62.100 0.060 0.000 1.013 100 T CB 1.676 70.583 68.868 0.064 0.000 1.000 100 T HN 0.457 nan 8.240 nan 0.000 0.447 101 Q N 2.379 122.185 119.800 0.010 0.000 2.259 101 Q HA 0.791 5.129 4.340 -0.003 0.000 0.249 101 Q C -0.855 175.154 176.000 0.015 0.000 0.914 101 Q CA -0.272 55.530 55.803 -0.002 0.000 0.904 101 Q CB 1.045 29.750 28.738 -0.055 0.000 1.213 101 Q HN 0.942 nan 8.270 nan 0.000 0.428 102 A N 3.613 126.450 122.820 0.029 0.000 2.586 102 A HA 0.616 4.934 4.320 -0.003 0.000 0.290 102 A C -1.590 176.013 177.584 0.031 0.000 1.086 102 A CA -0.907 51.148 52.037 0.029 0.000 0.665 102 A CB 1.369 20.392 19.000 0.039 0.000 1.279 102 A HN 0.762 nan 8.150 nan 0.000 0.423 103 N N 1.037 119.748 118.700 0.018 0.000 2.483 103 N HA 0.509 5.247 4.740 -0.003 0.000 0.267 103 N C -1.240 174.260 175.510 -0.018 0.000 0.998 103 N CA -0.154 52.896 53.050 0.000 0.000 0.918 103 N CB 1.579 40.059 38.487 -0.012 0.000 1.215 103 N HN 0.594 nan 8.380 nan 0.000 0.500 104 K N 0.474 120.855 120.400 -0.031 0.000 2.522 104 K HA 0.388 4.707 4.320 -0.003 0.000 0.275 104 K C -0.871 175.653 176.600 -0.126 0.000 1.006 104 K CA -0.796 55.467 56.287 -0.040 0.000 0.890 104 K CB 1.939 34.475 32.500 0.060 0.000 1.475 104 K HN 0.377 nan 8.250 nan 0.000 0.441 105 H N 1.336 120.426 119.070 0.033 0.000 2.652 105 H HA 0.236 4.790 4.556 -0.003 0.000 0.349 105 H C -0.002 175.319 175.328 -0.011 0.000 1.099 105 H CA -0.002 56.050 56.048 0.008 0.000 1.417 105 H CB 0.705 30.460 29.762 -0.012 0.000 1.457 105 H HN 0.473 nan 8.280 nan 0.000 0.568 106 I N 0.197 120.789 120.570 0.036 0.000 2.607 106 I HA 0.514 4.682 4.170 -0.003 0.000 0.305 106 I C -0.560 175.422 176.117 -0.226 0.000 0.995 106 I CA -0.905 60.332 61.300 -0.105 0.000 1.148 106 I CB 1.605 39.577 38.000 -0.046 0.000 1.323 106 I HN 0.333 nan 8.210 nan 0.000 0.461 107 I N 6.111 126.410 120.570 -0.452 0.000 2.410 107 I HA 0.453 4.622 4.170 -0.003 0.000 0.286 107 I C -0.464 175.321 176.117 -0.552 0.000 1.009 107 I CA -0.894 60.182 61.300 -0.374 0.000 1.111 107 I CB 1.880 39.718 38.000 -0.271 0.000 1.262 107 I HN 0.559 nan 8.210 nan 0.000 0.443 108 V N 2.721 122.418 119.914 -0.361 0.000 2.864 108 V HA 0.927 5.045 4.120 -0.003 0.000 0.314 108 V C -0.011 175.993 176.094 -0.149 0.000 1.073 108 V CA -0.724 61.376 62.300 -0.334 0.000 0.956 108 V CB 1.737 33.369 31.823 -0.318 0.000 1.023 108 V HN 0.724 nan 8.190 nan 0.000 0.435 109 A N 1.997 124.774 122.820 -0.073 0.000 2.309 109 A HA 0.776 5.095 4.320 -0.003 0.000 0.298 109 A C -0.098 177.424 177.584 -0.104 0.000 1.165 109 A CA -0.310 51.740 52.037 0.022 0.000 0.821 109 A CB 0.444 19.552 19.000 0.179 0.000 1.102 109 A HN 1.164 nan 8.150 nan 0.000 0.500 110 c N 1.314 119.826 118.600 -0.147 0.000 2.614 110 c HA 0.920 5.489 4.570 -0.003 0.000 0.320 110 c C -0.257 173.512 174.090 -0.535 0.000 1.200 110 c CA -0.439 55.577 56.329 -0.521 0.000 1.700 110 c CB 1.201 43.085 42.510 -1.044 0.000 2.275 110 c HN 1.018 nan 8.230 nan 0.000 0.492 111 E N 0.707 120.613 120.200 -0.491 0.000 2.409 111 E HA 0.598 4.946 4.350 -0.003 0.000 0.280 111 E C -0.397 176.247 176.600 0.073 0.000 1.079 111 E CA -0.301 56.073 56.400 -0.043 0.000 0.840 111 E CB 1.126 30.860 29.700 0.058 0.000 1.309 111 E HN 1.652 nan 8.360 nan 0.000 0.447 112 G N 1.024 109.958 108.800 0.224 0.000 2.610 112 G HA2 -0.030 3.929 3.960 -0.003 0.000 0.304 112 G HA3 -0.030 3.929 3.960 -0.003 0.000 0.304 112 G C -1.304 173.697 174.900 0.168 0.000 1.309 112 G CA -0.303 44.880 45.100 0.140 0.000 0.906 112 G HN 0.846 nan 8.290 nan 0.000 0.521 113 N N 1.102 119.856 118.700 0.089 0.000 2.519 113 N HA 0.625 5.363 4.740 -0.003 0.000 0.286 113 N C -1.531 174.005 175.510 0.044 0.000 1.079 113 N CA -0.806 52.283 53.050 0.065 0.000 0.878 113 N CB 1.397 39.905 38.487 0.034 0.000 1.375 113 N HN 0.757 nan 8.380 nan 0.000 0.514 114 P HA 0.096 nan 4.420 nan 0.000 0.269 114 P C -0.917 176.443 177.300 0.101 0.000 1.215 114 P CA -0.132 63.002 63.100 0.057 0.000 0.780 114 P CB 0.496 32.215 31.700 0.032 0.000 0.898 115 Y N 2.503 122.767 120.300 -0.060 0.000 2.584 115 Y HA 0.300 4.848 4.550 -0.003 0.000 0.351 115 Y C 0.316 176.149 175.900 -0.112 0.000 1.030 115 Y CA -0.335 57.715 58.100 -0.084 0.000 1.332 115 Y CB -0.346 38.050 38.460 -0.106 0.000 1.148 115 Y HN 0.258 nan 8.280 nan 0.000 0.528 116 V N 4.310 124.086 119.914 -0.230 0.000 3.141 116 V HA 0.768 4.886 4.120 -0.003 0.000 0.312 116 V C -2.941 172.909 176.094 -0.406 0.000 1.157 116 V CA -3.348 58.791 62.300 -0.268 0.000 1.041 116 V CB 2.034 33.774 31.823 -0.140 0.000 1.071 116 V HN 0.465 nan 8.190 nan 0.000 0.441 117 P HA 0.323 nan 4.420 nan 0.000 0.271 117 P C 0.411 177.304 177.300 -0.679 0.000 1.216 117 P CA 0.297 62.937 63.100 -0.767 0.000 0.771 117 P CB 1.087 32.013 31.700 -1.290 0.000 0.864 118 V N -0.456 119.218 119.914 -0.400 0.000 3.497 118 V HA 0.365 4.483 4.120 -0.003 0.000 0.272 118 V C 0.002 176.263 176.094 0.278 0.000 1.474 118 V CA 0.349 62.632 62.300 -0.027 0.000 1.025 118 V CB -0.783 31.040 31.823 -0.001 0.000 0.820 118 V HN 0.626 nan 8.190 nan 0.000 0.437 119 H N -0.431 118.707 119.070 0.114 0.000 3.029 119 H HA 0.580 5.134 4.556 -0.003 0.000 0.358 119 H C -1.970 173.511 175.328 0.254 0.000 1.129 119 H CA -0.896 55.315 56.048 0.272 0.000 1.230 119 H CB 1.769 31.602 29.762 0.118 0.000 1.827 119 H HN 0.129 nan 8.280 nan 0.000 0.530 120 F N 4.522 124.244 119.950 -0.380 0.000 2.404 120 F HA 0.203 4.728 4.527 -0.002 0.000 0.358 120 F C 0.486 175.772 175.800 -0.857 0.000 1.120 120 F CA -0.016 57.641 58.000 -0.571 0.000 1.144 120 F CB 0.931 39.376 39.000 -0.926 0.000 1.133 120 F HN 0.814 nan 8.300 nan 0.000 0.495 121 D N 3.463 123.355 120.400 -0.848 0.000 2.259 121 D HA 0.355 4.993 4.640 -0.003 0.000 0.216 121 D C -0.261 175.931 176.300 -0.180 0.000 0.961 121 D CA 1.028 54.768 54.000 -0.433 0.000 0.878 121 D CB 0.487 41.162 40.800 -0.208 0.000 1.009 121 D HN 0.565 nan 8.370 nan 0.000 0.490 122 A N -1.082 121.540 122.820 -0.330 0.000 2.566 122 A HA 0.591 4.909 4.320 -0.003 0.000 0.290 122 A C -1.436 176.085 177.584 -0.105 0.000 1.071 122 A CA -0.326 51.662 52.037 -0.083 0.000 0.658 122 A CB 0.944 19.908 19.000 -0.060 0.000 1.285 122 A HN 0.151 nan 8.150 nan 0.000 0.427 123 S N -0.406 115.349 115.700 0.092 0.000 2.538 123 S HA 0.875 5.343 4.470 -0.003 0.000 0.288 123 S C -0.289 174.363 174.600 0.087 0.000 1.108 123 S CA 0.021 58.293 58.200 0.121 0.000 0.971 123 S CB 1.000 64.346 63.200 0.242 0.000 1.041 123 S HN 2.298 nan 8.310 nan 0.000 0.483 124 V N 0.000 119.973 119.914 0.098 0.000 2.409 124 V HA 0.000 4.118 4.120 -0.003 0.000 0.244 124 V CA 0.000 62.358 62.300 0.096 0.000 1.235 124 V CB 0.000 31.849 31.823 0.044 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556