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 1xpt_1_B 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 0.014 0.000 0.838 1 K CB 0.000 32.508 32.500 0.014 0.000 1.064 2 E N 1.943 122.156 120.200 0.021 0.000 2.260 2 E HA 0.229 4.580 4.350 0.001 0.000 0.266 2 E C -0.917 175.702 176.600 0.032 0.000 0.887 2 E CA -0.665 55.751 56.400 0.027 0.000 0.777 2 E CB 1.867 31.582 29.700 0.026 0.000 1.205 2 E HN 0.672 nan 8.360 nan 0.000 0.414 3 T N 0.666 115.242 114.554 0.037 0.000 2.788 3 T HA 0.390 4.741 4.350 0.001 0.000 0.287 3 T C 1.295 176.027 174.700 0.054 0.000 1.007 3 T CA 0.011 62.135 62.100 0.040 0.000 1.005 3 T CB 1.537 70.427 68.868 0.037 0.000 1.012 3 T HN 0.461 nan 8.240 nan 0.000 0.530 4 A N 0.779 123.632 122.820 0.055 0.000 1.972 4 A HA 0.210 4.531 4.320 0.001 0.000 0.219 4 A C 2.590 180.238 177.584 0.106 0.000 1.169 4 A CA 1.619 53.702 52.037 0.077 0.000 0.635 4 A CB -1.473 17.563 19.000 0.060 0.000 0.810 4 A HN 1.182 nan 8.150 nan 0.000 0.446 5 A N -0.095 122.772 122.820 0.078 0.000 1.898 5 A HA 0.212 4.533 4.320 0.001 0.000 0.216 5 A C 2.496 180.167 177.584 0.146 0.000 1.181 5 A CA 1.877 53.969 52.037 0.092 0.000 0.620 5 A CB -0.983 18.042 19.000 0.041 0.000 0.819 5 A HN 1.013 nan 8.150 nan 0.000 0.442 6 A N -0.146 122.735 122.820 0.103 0.000 1.933 6 A HA -0.170 4.151 4.320 0.001 0.000 0.218 6 A C 2.128 179.771 177.584 0.099 0.000 1.175 6 A CA 1.970 54.063 52.037 0.093 0.000 0.628 6 A CB -0.455 18.581 19.000 0.060 0.000 0.814 6 A HN 0.555 nan 8.150 nan 0.000 0.444 7 K N -1.460 119.000 120.400 0.101 0.000 2.097 7 K HA -0.169 4.152 4.320 0.001 0.000 0.206 7 K C 1.769 178.431 176.600 0.102 0.000 1.049 7 K CA 1.609 57.943 56.287 0.079 0.000 0.933 7 K CB -0.318 32.230 32.500 0.081 0.000 0.717 7 K HN 0.435 nan 8.250 nan 0.000 0.442 8 F N 2.171 122.163 119.950 0.071 0.000 2.134 8 F HA -0.130 4.398 4.527 0.001 0.000 0.299 8 F C 1.766 177.635 175.800 0.114 0.000 1.097 8 F CA 1.640 59.727 58.000 0.145 0.000 1.264 8 F CB 0.016 39.096 39.000 0.133 0.000 1.001 8 F HN 0.110 nan 8.300 nan 0.000 0.479 9 E N -0.022 120.300 120.200 0.204 0.000 2.077 9 E HA -0.254 4.096 4.350 0.001 0.000 0.193 9 E C 2.316 178.905 176.600 -0.019 0.000 0.989 9 E CA 1.185 57.643 56.400 0.097 0.000 0.800 9 E CB -0.294 29.488 29.700 0.138 0.000 0.746 9 E HN 0.402 nan 8.360 nan 0.000 0.452 10 R N 1.034 121.519 120.500 -0.026 0.000 2.073 10 R HA -0.169 4.171 4.340 0.001 0.000 0.234 10 R C 2.124 178.344 176.300 -0.132 0.000 1.134 10 R CA 1.640 57.711 56.100 -0.048 0.000 0.952 10 R CB 0.060 30.341 30.300 -0.033 0.000 0.850 10 R HN 0.200 nan 8.270 nan 0.000 0.433 11 Q N -1.493 118.119 119.800 -0.314 0.000 2.311 11 Q HA -0.071 4.269 4.340 0.001 0.000 0.203 11 Q C 1.076 176.434 176.000 -1.070 0.000 0.954 11 Q CA 0.805 56.218 55.803 -0.649 0.000 0.885 11 Q CB 0.395 28.621 28.738 -0.853 0.000 0.963 11 Q HN 0.603 nan 8.270 nan 0.000 0.471 12 H N -1.739 117.013 119.070 -0.531 0.000 3.255 12 H HA 0.243 4.799 4.556 0.001 0.000 0.256 12 H C 0.265 175.424 175.328 -0.282 0.000 1.049 12 H CA -0.007 55.646 56.048 -0.658 0.000 1.202 12 H CB 0.846 29.988 29.762 -1.033 0.000 1.497 12 H HN 0.100 nan 8.280 nan 0.000 0.503 13 M N 1.604 121.181 119.600 -0.039 0.000 2.188 13 M HA 0.192 4.673 4.480 0.001 0.000 0.357 13 M C -0.476 175.905 176.300 0.135 0.000 1.204 13 M CA -0.046 55.296 55.300 0.069 0.000 1.095 13 M CB 1.234 33.886 32.600 0.087 0.000 1.604 13 M HN -0.001 nan 8.290 nan 0.000 0.464 14 D N 1.063 121.540 120.400 0.128 0.000 2.586 14 D HA 0.285 4.925 4.640 0.001 0.000 0.254 14 D C -0.042 176.395 176.300 0.228 0.000 1.248 14 D CA -0.023 54.075 54.000 0.163 0.000 0.843 14 D CB 0.709 41.633 40.800 0.205 0.000 1.332 14 D HN 0.426 nan 8.370 nan 0.000 0.523 15 S N -0.458 115.330 115.700 0.147 0.000 2.562 15 S HA -0.074 4.397 4.470 0.001 0.000 0.221 15 S C 1.922 176.585 174.600 0.103 0.000 0.975 15 S CA 0.596 58.874 58.200 0.130 0.000 0.918 15 S CB 0.125 63.381 63.200 0.093 0.000 0.772 15 S HN 0.530 nan 8.310 nan 0.000 0.531 16 S N 0.976 116.733 115.700 0.095 0.000 2.489 16 S HA 0.027 4.497 4.470 0.001 0.000 0.228 16 S C 0.747 175.369 174.600 0.036 0.000 0.995 16 S CA 0.131 58.364 58.200 0.055 0.000 0.934 16 S CB -0.249 62.975 63.200 0.039 0.000 0.771 16 S HN 0.337 nan 8.310 nan 0.000 0.522 17 T N 1.576 116.157 114.554 0.045 0.000 2.912 17 T HA 0.521 4.871 4.350 0.001 0.000 0.288 17 T C 0.935 175.566 174.700 -0.114 0.000 1.030 17 T CA -0.277 61.786 62.100 -0.062 0.000 1.020 17 T CB 1.902 70.684 68.868 -0.143 0.000 1.056 17 T HN 0.271 nan 8.240 nan 0.000 0.480 18 S N 0.145 115.750 115.700 -0.159 0.000 2.478 18 S HA 0.525 4.996 4.470 0.001 0.000 0.222 18 S C 0.764 175.207 174.600 -0.261 0.000 1.008 18 S CA 0.033 58.159 58.200 -0.123 0.000 0.928 18 S CB 0.042 63.197 63.200 -0.075 0.000 0.781 18 S HN 1.087 nan 8.310 nan 0.000 0.518 19 A N 0.338 122.853 122.820 -0.508 0.000 2.586 19 A HA 0.781 5.101 4.320 0.001 0.000 0.290 19 A C -0.767 176.363 177.584 -0.757 0.000 1.086 19 A CA -0.548 51.123 52.037 -0.611 0.000 0.665 19 A CB 0.119 18.964 19.000 -0.259 0.000 1.279 19 A HN 0.902 nan 8.150 nan 0.000 0.423 20 A N 0.731 123.134 122.820 -0.696 0.000 2.545 20 A HA 0.456 4.777 4.320 0.001 0.000 0.253 20 A C 1.197 178.541 177.584 -0.400 0.000 1.074 20 A CA 0.635 52.187 52.037 -0.808 0.000 0.760 20 A CB -0.450 18.214 19.000 -0.560 0.000 1.005 20 A HN 1.485 nan 8.150 nan 0.000 0.506 21 S N 1.569 117.106 115.700 -0.272 0.000 2.368 21 S HA 0.024 4.495 4.470 0.001 0.000 0.224 21 S C 1.049 175.627 174.600 -0.037 0.000 1.029 21 S CA 1.082 59.228 58.200 -0.091 0.000 0.988 21 S CB -0.390 62.813 63.200 0.006 0.000 0.838 21 S HN 1.451 nan 8.310 nan 0.000 0.462 22 S N 0.068 115.775 115.700 0.012 0.000 2.688 22 S HA 0.430 4.900 4.470 0.001 0.000 0.275 22 S C 0.702 175.335 174.600 0.054 0.000 1.175 22 S CA -0.135 58.079 58.200 0.024 0.000 0.818 22 S CB 1.139 64.356 63.200 0.029 0.000 1.157 22 S HN 0.217 nan 8.310 nan 0.000 0.482 23 S N 0.532 116.259 115.700 0.045 0.000 2.474 23 S HA -0.046 4.425 4.470 0.001 0.000 0.235 23 S C 0.862 175.512 174.600 0.084 0.000 0.997 23 S CA 0.825 59.060 58.200 0.059 0.000 0.949 23 S CB -0.806 62.419 63.200 0.042 0.000 0.766 23 S HN 0.650 nan 8.310 nan 0.000 0.517 24 N N 0.208 118.955 118.700 0.079 0.000 2.336 24 N HA 0.111 4.851 4.740 0.001 0.000 0.189 24 N C 0.903 176.458 175.510 0.074 0.000 1.113 24 N CA 0.176 53.268 53.050 0.069 0.000 0.858 24 N CB -0.301 38.207 38.487 0.035 0.000 0.970 24 N HN 0.577 nan 8.380 nan 0.000 0.471 25 Y N 1.475 121.759 120.300 -0.027 0.000 2.069 25 Y HA -0.364 4.187 4.550 0.002 0.000 0.278 25 Y C 2.393 178.244 175.900 -0.082 0.000 1.175 25 Y CA 1.757 59.817 58.100 -0.067 0.000 1.134 25 Y CB -0.484 37.936 38.460 -0.067 0.000 0.965 25 Y HN 0.053 nan 8.280 nan 0.000 0.498 26 c N 0.757 119.440 118.600 0.138 0.000 2.429 26 c HA -0.188 4.383 4.570 0.001 0.000 0.277 26 c C 2.519 176.569 174.090 -0.066 0.000 1.262 26 c CA 1.299 57.642 56.329 0.022 0.000 1.733 26 c CB -1.410 41.191 42.510 0.152 0.000 2.010 26 c HN 0.643 nan 8.230 nan 0.000 0.483 27 N N 0.769 119.501 118.700 0.053 0.000 2.104 27 N HA -0.138 4.603 4.740 0.001 0.000 0.190 27 N C 1.802 177.299 175.510 -0.022 0.000 1.024 27 N CA 1.383 54.490 53.050 0.095 0.000 0.853 27 N CB -0.469 38.077 38.487 0.098 0.000 1.008 27 N HN 0.682 nan 8.380 nan 0.000 0.424 28 Q N -0.324 119.409 119.800 -0.112 0.000 2.020 28 Q HA 0.064 4.405 4.340 0.001 0.000 0.198 28 Q C 1.970 177.822 176.000 -0.246 0.000 0.974 28 Q CA 0.896 56.601 55.803 -0.164 0.000 0.829 28 Q CB -0.065 28.555 28.738 -0.198 0.000 0.894 28 Q HN 0.253 nan 8.270 nan 0.000 0.433 29 M N -0.006 119.333 119.600 -0.435 0.000 2.117 29 M HA -0.092 4.389 4.480 0.001 0.000 0.262 29 M C 2.118 178.261 176.300 -0.261 0.000 1.065 29 M CA 1.310 56.285 55.300 -0.542 0.000 1.114 29 M CB -0.650 31.252 32.600 -1.164 0.000 1.361 29 M HN 0.315 nan 8.290 nan 0.000 0.408 30 M N -0.186 119.298 119.600 -0.194 0.000 2.117 30 M HA -0.183 4.298 4.480 0.001 0.000 0.262 30 M C 2.112 178.374 176.300 -0.062 0.000 1.065 30 M CA 1.585 56.802 55.300 -0.139 0.000 1.114 30 M CB -1.288 31.077 32.600 -0.392 0.000 1.361 30 M HN 0.137 nan 8.290 nan 0.000 0.408 31 K N 0.749 121.119 120.400 -0.049 0.000 2.031 31 K HA -0.064 4.256 4.320 0.001 0.000 0.205 31 K C 2.080 178.657 176.600 -0.038 0.000 1.049 31 K CA 1.801 58.078 56.287 -0.016 0.000 0.939 31 K CB -0.228 32.267 32.500 -0.009 0.000 0.717 31 K HN 0.346 nan 8.250 nan 0.000 0.438 32 S N -0.136 115.517 115.700 -0.077 0.000 2.447 32 S HA -0.039 4.432 4.470 0.001 0.000 0.233 32 S C 1.514 176.077 174.600 -0.062 0.000 1.006 32 S CA 0.446 58.600 58.200 -0.077 0.000 0.957 32 S CB -0.168 62.965 63.200 -0.112 0.000 0.773 32 S HN 0.165 nan 8.310 nan 0.000 0.507 33 R N 1.364 121.829 120.500 -0.058 0.000 2.356 33 R HA 0.266 4.607 4.340 0.001 0.000 0.234 33 R C 0.077 176.360 176.300 -0.028 0.000 0.929 33 R CA 0.048 56.128 56.100 -0.033 0.000 1.084 33 R CB -1.153 29.152 30.300 0.009 0.000 1.105 33 R HN 0.426 nan 8.270 nan 0.000 0.515 34 N N 0.517 119.205 118.700 -0.020 0.000 2.747 34 N HA -0.164 4.577 4.740 0.001 0.000 0.249 34 N C 0.103 175.610 175.510 -0.005 0.000 1.107 34 N CA 0.442 53.489 53.050 -0.005 0.000 0.707 34 N CB -1.303 37.181 38.487 -0.006 0.000 1.054 34 N HN 0.288 nan 8.380 nan 0.000 0.555 35 L N -0.944 120.272 121.223 -0.011 0.000 2.592 35 L HA 0.156 4.497 4.340 0.001 0.000 0.227 35 L C 1.456 178.352 176.870 0.043 0.000 1.127 35 L CA 1.155 55.984 54.840 -0.018 0.000 0.884 35 L CB 0.064 42.077 42.059 -0.078 0.000 1.065 35 L HN 0.317 nan 8.230 nan 0.000 0.457 36 T N -5.470 109.134 114.554 0.084 0.000 3.200 36 T HA 0.111 4.462 4.350 0.001 0.000 0.284 36 T C 1.277 176.102 174.700 0.208 0.000 1.009 36 T CA -0.434 61.768 62.100 0.171 0.000 0.907 36 T CB 0.437 69.428 68.868 0.205 0.000 1.120 36 T HN 0.041 nan 8.240 nan 0.000 0.534 37 K N 1.595 122.071 120.400 0.127 0.000 2.009 37 K HA -0.133 4.188 4.320 0.001 0.000 0.210 37 K C 1.128 177.832 176.600 0.173 0.000 1.049 37 K CA 2.070 58.437 56.287 0.134 0.000 0.929 37 K CB 0.035 32.573 32.500 0.064 0.000 0.714 37 K HN 0.252 nan 8.250 nan 0.000 0.440 38 D N -0.540 119.866 120.400 0.010 0.000 2.417 38 D HA 0.050 4.691 4.640 0.001 0.000 0.207 38 D C 0.010 175.879 176.300 -0.719 0.000 1.075 38 D CA 0.238 54.116 54.000 -0.204 0.000 0.851 38 D CB 0.674 41.396 40.800 -0.130 0.000 0.976 38 D HN 0.329 nan 8.370 nan 0.000 0.505 39 R N -1.317 118.898 120.500 -0.474 0.000 2.741 39 R HA 0.411 4.752 4.340 0.001 0.000 0.276 39 R C -1.404 174.885 176.300 -0.017 0.000 1.028 39 R CA -0.746 55.073 56.100 -0.468 0.000 0.865 39 R CB 0.264 30.388 30.300 -0.293 0.000 1.268 39 R HN -0.200 nan 8.270 nan 0.000 0.475 40 c N 1.760 120.418 118.600 0.096 0.000 2.442 40 c HA 0.254 4.825 4.570 0.001 0.000 0.362 40 c C 0.552 174.737 174.090 0.158 0.000 1.242 40 c CA -0.309 56.133 56.329 0.188 0.000 1.741 40 c CB -0.410 42.176 42.510 0.127 0.000 2.378 40 c HN 0.716 nan 8.230 nan 0.000 0.549 41 K N 6.404 126.914 120.400 0.184 0.000 2.436 41 K HA 0.047 4.368 4.320 0.001 0.000 0.282 41 K C -0.943 175.786 176.600 0.215 0.000 1.044 41 K CA -0.689 55.670 56.287 0.120 0.000 1.028 41 K CB 0.799 33.323 32.500 0.040 0.000 0.919 41 K HN 0.439 nan 8.250 nan 0.000 0.474 42 P HA -0.105 nan 4.420 nan 0.000 0.218 42 P C -0.272 177.143 177.300 0.192 0.000 1.149 42 P CA 0.722 63.914 63.100 0.154 0.000 0.817 42 P CB 0.329 32.075 31.700 0.077 0.000 0.785 43 V N -0.392 119.592 119.914 0.116 0.000 2.888 43 V HA 0.501 4.622 4.120 0.001 0.000 0.309 43 V C -0.863 175.208 176.094 -0.038 0.000 1.114 43 V CA -0.606 61.734 62.300 0.066 0.000 0.940 43 V CB 2.026 33.878 31.823 0.048 0.000 1.021 43 V HN 0.013 nan 8.190 nan 0.000 0.426 44 N N 0.613 119.236 118.700 -0.128 0.000 2.446 44 N HA 0.603 5.344 4.740 0.001 0.000 0.272 44 N C -1.333 173.933 175.510 -0.407 0.000 1.127 44 N CA -0.267 52.594 53.050 -0.315 0.000 0.896 44 N CB 2.427 40.638 38.487 -0.461 0.000 1.658 44 N HN 0.658 nan 8.380 nan 0.000 0.483 45 T N 2.462 116.659 114.554 -0.595 0.000 2.807 45 T HA 0.531 4.882 4.350 0.001 0.000 0.279 45 T C -1.015 173.237 174.700 -0.745 0.000 0.993 45 T CA -0.175 61.540 62.100 -0.643 0.000 0.970 45 T CB 0.187 68.443 68.868 -1.020 0.000 0.950 45 T HN 0.236 nan 8.240 nan 0.000 0.441 46 F N 1.631 121.412 119.950 -0.280 0.000 2.450 46 F HA 0.607 5.135 4.527 0.001 0.000 0.332 46 F C 0.064 175.607 175.800 -0.428 0.000 1.093 46 F CA -0.999 56.824 58.000 -0.295 0.000 1.003 46 F CB 1.486 40.391 39.000 -0.158 0.000 1.151 46 F HN 0.173 nan 8.300 nan 0.000 0.474 47 V N 3.020 122.815 119.914 -0.199 0.000 2.417 47 V HA 0.252 4.372 4.120 0.001 0.000 0.291 47 V C -0.253 175.702 176.094 -0.232 0.000 1.024 47 V CA -0.817 61.375 62.300 -0.180 0.000 0.861 47 V CB 1.132 32.974 31.823 0.032 0.000 0.985 47 V HN 0.651 nan 8.190 nan 0.000 0.436 48 H N 3.684 122.802 119.070 0.081 0.000 2.498 48 H HA 0.494 5.051 4.556 0.001 0.000 0.239 48 H C -0.146 175.210 175.328 0.047 0.000 1.586 48 H CA -0.204 55.875 56.048 0.052 0.000 1.164 48 H CB 0.322 30.088 29.762 0.006 0.000 1.597 48 H HN 0.625 nan 8.280 nan 0.000 0.516 49 E N 0.610 120.884 120.200 0.123 0.000 2.410 49 E HA 0.252 4.603 4.350 0.001 0.000 0.269 49 E C 0.029 176.684 176.600 0.091 0.000 0.937 49 E CA -0.785 55.672 56.400 0.096 0.000 0.793 49 E CB 1.969 31.718 29.700 0.082 0.000 1.314 49 E HN 0.311 nan 8.360 nan 0.000 0.447 50 S N 0.078 115.822 115.700 0.074 0.000 2.585 50 S HA 0.070 4.541 4.470 0.001 0.000 0.273 50 S C 1.172 175.817 174.600 0.075 0.000 1.339 50 S CA -0.551 57.690 58.200 0.069 0.000 1.028 50 S CB 0.698 63.929 63.200 0.053 0.000 0.906 50 S HN 0.512 nan 8.310 nan 0.000 0.528 51 L N 2.350 123.619 121.223 0.076 0.000 2.079 51 L HA -0.003 4.338 4.340 0.001 0.000 0.210 51 L C 2.607 179.511 176.870 0.058 0.000 1.081 51 L CA 2.387 57.278 54.840 0.084 0.000 0.752 51 L CB -1.532 40.574 42.059 0.079 0.000 0.896 51 L HN 0.966 nan 8.230 nan 0.000 0.433 52 A N -0.959 121.887 122.820 0.044 0.000 1.908 52 A HA -0.233 4.088 4.320 0.001 0.000 0.218 52 A C 2.010 179.608 177.584 0.024 0.000 1.181 52 A CA 1.976 54.030 52.037 0.028 0.000 0.627 52 A CB -0.785 18.231 19.000 0.027 0.000 0.818 52 A HN 0.520 nan 8.150 nan 0.000 0.445 53 D N -0.555 119.866 120.400 0.035 0.000 2.178 53 D HA -0.060 4.581 4.640 0.001 0.000 0.202 53 D C 2.028 178.345 176.300 0.028 0.000 0.974 53 D CA 1.204 55.224 54.000 0.034 0.000 0.841 53 D CB -0.224 40.602 40.800 0.044 0.000 0.953 53 D HN 0.231 nan 8.370 nan 0.000 0.478 54 V N 0.717 120.657 119.914 0.045 0.000 2.379 54 V HA -0.193 3.928 4.120 0.001 0.000 0.245 54 V C 2.366 178.445 176.094 -0.025 0.000 1.044 54 V CA 1.372 63.701 62.300 0.048 0.000 1.036 54 V CB -0.420 31.485 31.823 0.137 0.000 0.664 54 V HN 0.169 nan 8.190 nan 0.000 0.453 55 Q N -0.075 119.707 119.800 -0.030 0.000 2.167 55 Q HA -0.105 4.236 4.340 0.001 0.000 0.202 55 Q C 2.339 178.281 176.000 -0.097 0.000 0.970 55 Q CA 1.472 57.224 55.803 -0.084 0.000 0.855 55 Q CB -0.364 28.344 28.738 -0.050 0.000 0.911 55 Q HN 0.666 nan 8.270 nan 0.000 0.438 56 A N 0.336 123.121 122.820 -0.058 0.000 2.070 56 A HA -0.107 4.214 4.320 0.001 0.000 0.220 56 A C 2.184 179.705 177.584 -0.104 0.000 1.159 56 A CA 0.888 52.890 52.037 -0.058 0.000 0.656 56 A CB -0.402 18.588 19.000 -0.016 0.000 0.800 56 A HN 0.211 nan 8.150 nan 0.000 0.453 57 V N -1.006 118.836 119.914 -0.121 0.000 2.720 57 V HA -0.285 3.836 4.120 0.001 0.000 0.256 57 V C 2.242 178.197 176.094 -0.232 0.000 1.082 57 V CA 1.726 63.934 62.300 -0.154 0.000 1.101 57 V CB -1.088 30.669 31.823 -0.109 0.000 0.693 57 V HN 0.714 nan 8.190 nan 0.000 0.479 58 c N 0.053 118.457 118.600 -0.326 0.000 2.466 58 c HA -0.007 4.564 4.570 0.001 0.000 0.283 58 c C 2.237 175.907 174.090 -0.700 0.000 1.472 58 c CA 0.918 56.867 56.329 -0.635 0.000 1.765 58 c CB -1.398 40.802 42.510 -0.517 0.000 1.724 58 c HN 0.569 nan 8.230 nan 0.000 0.560 59 S N -0.596 114.895 115.700 -0.348 0.000 2.650 59 S HA 0.131 4.602 4.470 0.001 0.000 0.240 59 S C 0.663 175.205 174.600 -0.098 0.000 1.007 59 S CA -0.205 57.883 58.200 -0.188 0.000 0.984 59 S CB 0.258 63.413 63.200 -0.075 0.000 0.910 59 S HN 0.687 nan 8.310 nan 0.000 0.509 60 Q N 1.374 121.072 119.800 -0.170 0.000 3.042 60 Q HA 0.350 4.691 4.340 0.001 0.000 0.201 60 Q C 0.044 175.963 176.000 -0.134 0.000 1.156 60 Q CA -0.727 54.838 55.803 -0.398 0.000 0.440 60 Q CB 0.287 28.510 28.738 -0.858 0.000 5.406 60 Q HN 0.051 nan 8.270 nan 0.000 0.316 61 K N 2.764 122.986 120.400 -0.297 0.000 2.363 61 K HA 0.012 4.333 4.320 0.001 0.000 0.289 61 K C -0.488 176.107 176.600 -0.009 0.000 1.063 61 K CA 0.037 56.321 56.287 -0.004 0.000 0.967 61 K CB -0.017 32.501 32.500 0.030 0.000 0.987 61 K HN 0.399 nan 8.250 nan 0.000 0.473 62 N N 3.887 122.563 118.700 -0.040 0.000 2.475 62 N HA 0.057 4.798 4.740 0.001 0.000 0.267 62 N C -0.670 174.686 175.510 -0.257 0.000 1.169 62 N CA -0.200 52.621 53.050 -0.382 0.000 0.947 62 N CB 0.738 39.031 38.487 -0.323 0.000 1.061 62 N HN 0.327 nan 8.380 nan 0.000 0.466 63 V N 0.329 120.059 119.914 -0.307 0.000 3.130 63 V HA 0.807 4.928 4.120 0.001 0.000 0.310 63 V C -0.134 175.852 176.094 -0.180 0.000 1.158 63 V CA -1.228 60.960 62.300 -0.186 0.000 1.029 63 V CB 0.994 32.736 31.823 -0.136 0.000 1.057 63 V HN 0.705 nan 8.190 nan 0.000 0.436 64 A N 0.912 123.661 122.820 -0.119 0.000 2.425 64 A HA 0.586 4.906 4.320 0.001 0.000 0.249 64 A C 0.416 177.950 177.584 -0.082 0.000 1.084 64 A CA -0.106 51.874 52.037 -0.095 0.000 0.781 64 A CB -0.157 18.804 19.000 -0.066 0.000 1.019 64 A HN 1.196 nan 8.150 nan 0.000 0.490 65 c N 1.531 120.089 118.600 -0.070 0.000 2.500 65 c HA 0.243 4.813 4.570 0.001 0.000 0.367 65 c C 2.052 176.127 174.090 -0.024 0.000 1.283 65 c CA -0.576 55.727 56.329 -0.042 0.000 2.456 65 c CB 0.487 42.976 42.510 -0.036 0.000 2.457 65 c HN 1.045 nan 8.230 nan 0.000 0.632 66 K N 1.545 121.946 120.400 0.002 0.000 2.103 66 K HA -0.159 4.161 4.320 0.001 0.000 0.207 66 K C 1.569 178.170 176.600 0.001 0.000 1.048 66 K CA 1.844 58.136 56.287 0.009 0.000 0.930 66 K CB -0.190 32.331 32.500 0.035 0.000 0.716 66 K HN 0.775 nan 8.250 nan 0.000 0.444 67 N N -0.301 118.395 118.700 -0.006 0.000 2.521 67 N HA -0.042 4.699 4.740 0.001 0.000 0.188 67 N C 1.008 176.502 175.510 -0.027 0.000 1.146 67 N CA 1.210 54.249 53.050 -0.020 0.000 0.893 67 N CB 0.487 38.949 38.487 -0.042 0.000 0.975 67 N HN 0.292 nan 8.380 nan 0.000 0.451 68 G N -0.802 107.981 108.800 -0.028 0.000 2.234 68 G HA2 -0.289 3.672 3.960 0.001 0.000 0.235 68 G HA3 -0.289 3.672 3.960 0.001 0.000 0.235 68 G C -0.057 174.821 174.900 -0.037 0.000 0.997 68 G CA 0.139 45.221 45.100 -0.030 0.000 0.623 68 G HN 0.489 nan 8.290 nan 0.000 0.514 69 Q N 0.187 119.961 119.800 -0.044 0.000 2.584 69 Q HA 0.427 4.768 4.340 0.001 0.000 0.235 69 Q C 1.427 177.395 176.000 -0.054 0.000 1.079 69 Q CA 1.085 56.861 55.803 -0.045 0.000 0.977 69 Q CB 0.369 29.075 28.738 -0.053 0.000 1.293 69 Q HN 0.568 nan 8.270 nan 0.000 0.553 70 T N -2.954 111.569 114.554 -0.051 0.000 3.145 70 T HA 0.053 4.404 4.350 0.001 0.000 0.281 70 T C 0.393 175.028 174.700 -0.108 0.000 1.003 70 T CA -0.427 61.625 62.100 -0.079 0.000 0.901 70 T CB -0.060 68.773 68.868 -0.059 0.000 1.112 70 T HN 0.613 nan 8.240 nan 0.000 0.535 71 N N 0.749 119.414 118.700 -0.059 0.000 2.378 71 N HA 0.152 4.893 4.740 0.001 0.000 0.243 71 N C -0.460 175.017 175.510 -0.055 0.000 1.137 71 N CA -0.414 52.643 53.050 0.012 0.000 0.862 71 N CB -0.664 37.909 38.487 0.142 0.000 1.116 71 N HN 0.276 nan 8.380 nan 0.000 0.499 72 c N 0.732 119.188 118.600 -0.240 0.000 2.366 72 c HA 0.553 5.124 4.570 0.001 0.000 0.345 72 c C -0.695 173.107 174.090 -0.480 0.000 1.209 72 c CA -0.367 55.841 56.329 -0.202 0.000 2.050 72 c CB -0.402 42.026 42.510 -0.136 0.000 2.359 72 c HN 0.423 nan 8.230 nan 0.000 0.527 73 Y N 1.175 121.403 120.300 -0.121 0.000 2.386 73 Y HA 0.435 4.985 4.550 0.001 0.000 0.334 73 Y C 0.032 175.835 175.900 -0.161 0.000 1.002 73 Y CA -0.379 57.642 58.100 -0.132 0.000 1.068 73 Y CB 1.058 39.436 38.460 -0.137 0.000 1.203 73 Y HN 0.603 nan 8.280 nan 0.000 0.443 74 Q N 2.201 121.974 119.800 -0.045 0.000 2.241 74 Q HA 0.476 4.817 4.340 0.001 0.000 0.254 74 Q C -0.394 175.555 176.000 -0.085 0.000 0.917 74 Q CA -0.783 54.980 55.803 -0.068 0.000 0.919 74 Q CB 1.240 29.933 28.738 -0.075 0.000 1.237 74 Q HN 0.822 nan 8.270 nan 0.000 0.434 75 S N 2.761 118.452 115.700 -0.014 0.000 2.562 75 S HA 0.048 4.519 4.470 0.001 0.000 0.281 75 S C 0.444 175.134 174.600 0.150 0.000 1.333 75 S CA -0.380 57.822 58.200 0.002 0.000 1.052 75 S CB 0.349 63.583 63.200 0.058 0.000 0.884 75 S HN 0.645 nan 8.310 nan 0.000 0.506 76 Y N 1.913 122.302 120.300 0.148 0.000 2.293 76 Y HA 0.045 4.596 4.550 0.002 0.000 0.291 76 Y C 1.795 177.839 175.900 0.239 0.000 1.137 76 Y CA 0.668 58.857 58.100 0.148 0.000 1.202 76 Y CB -0.686 37.826 38.460 0.087 0.000 0.990 76 Y HN 0.911 nan 8.280 nan 0.000 0.537 77 S N -1.634 114.251 115.700 0.310 0.000 2.709 77 S HA 0.530 5.000 4.470 0.001 0.000 0.302 77 S C 0.027 174.503 174.600 -0.206 0.000 1.127 77 S CA -0.504 57.766 58.200 0.117 0.000 0.905 77 S CB 1.680 64.930 63.200 0.084 0.000 1.151 77 S HN 0.179 nan 8.310 nan 0.000 0.510 78 T N -0.505 113.819 114.554 -0.383 0.000 2.813 78 T HA 0.549 4.900 4.350 0.001 0.000 0.297 78 T C 0.002 174.620 174.700 -0.136 0.000 1.036 78 T CA -0.471 61.392 62.100 -0.396 0.000 1.044 78 T CB -0.160 68.543 68.868 -0.275 0.000 0.993 78 T HN 0.680 nan 8.240 nan 0.000 0.535 79 M N 1.306 120.860 119.600 -0.075 0.000 2.550 79 M HA 0.358 4.839 4.480 0.001 0.000 0.292 79 M C -0.060 176.255 176.300 0.026 0.000 1.221 79 M CA -0.899 54.402 55.300 0.001 0.000 0.873 79 M CB 2.634 35.255 32.600 0.036 0.000 1.727 79 M HN 0.745 nan 8.290 nan 0.000 0.459 80 S N 2.935 118.668 115.700 0.055 0.000 2.488 80 S HA 0.582 5.053 4.470 0.001 0.000 0.278 80 S C -0.652 174.019 174.600 0.118 0.000 1.259 80 S CA -0.488 57.767 58.200 0.092 0.000 1.061 80 S CB -0.363 62.908 63.200 0.119 0.000 0.910 80 S HN 0.534 nan 8.310 nan 0.000 0.491 81 I N 1.666 122.302 120.570 0.111 0.000 3.074 81 I HA 0.710 4.881 4.170 0.001 0.000 0.310 81 I C -0.862 175.313 176.117 0.098 0.000 1.153 81 I CA -0.826 60.504 61.300 0.050 0.000 0.993 81 I CB 2.487 40.508 38.000 0.035 0.000 1.237 81 I HN 0.314 nan 8.210 nan 0.000 0.443 82 T N 1.559 116.150 114.554 0.063 0.000 2.881 82 T HA 0.315 4.666 4.350 0.001 0.000 0.291 82 T C -1.278 173.479 174.700 0.095 0.000 0.990 82 T CA -0.190 61.980 62.100 0.116 0.000 0.976 82 T CB 1.218 70.199 68.868 0.189 0.000 0.970 82 T HN 0.766 nan 8.240 nan 0.000 0.438 83 D N 1.790 122.233 120.400 0.071 0.000 2.274 83 D HA 0.416 5.057 4.640 0.001 0.000 0.239 83 D C -0.640 175.716 176.300 0.093 0.000 1.104 83 D CA -0.322 53.705 54.000 0.045 0.000 0.840 83 D CB 0.493 41.319 40.800 0.043 0.000 1.100 83 D HN 0.467 nan 8.370 nan 0.000 0.477 84 c N 4.737 123.383 118.600 0.076 0.000 2.303 84 c HA 0.658 5.229 4.570 0.001 0.000 0.326 84 c C 0.106 174.290 174.090 0.157 0.000 1.285 84 c CA -0.769 55.627 56.329 0.112 0.000 1.675 84 c CB 0.031 42.547 42.510 0.010 0.000 2.289 84 c HN 0.624 nan 8.230 nan 0.000 0.512 85 R N 1.625 122.291 120.500 0.277 0.000 2.621 85 R HA 0.307 4.648 4.340 0.001 0.000 0.284 85 R C -0.552 175.921 176.300 0.288 0.000 0.998 85 R CA -0.428 55.830 56.100 0.263 0.000 0.895 85 R CB 1.260 31.642 30.300 0.136 0.000 1.195 85 R HN 0.808 nan 8.270 nan 0.000 0.450 86 E N 1.553 121.841 120.200 0.147 0.000 2.414 86 E HA -0.012 4.338 4.350 0.001 0.000 0.263 86 E C -0.193 176.344 176.600 -0.105 0.000 1.000 86 E CA 0.462 56.741 56.400 -0.202 0.000 0.914 86 E CB 0.830 30.408 29.700 -0.204 0.000 0.948 86 E HN 0.579 nan 8.360 nan 0.000 0.444 87 T N -0.111 114.354 114.554 -0.149 0.000 2.874 87 T HA 0.282 4.633 4.350 0.001 0.000 0.281 87 T C 1.261 175.920 174.700 -0.068 0.000 0.994 87 T CA -0.425 61.633 62.100 -0.070 0.000 1.015 87 T CB 1.568 70.404 68.868 -0.053 0.000 1.028 87 T HN 0.463 nan 8.240 nan 0.000 0.523 88 G N 0.007 108.785 108.800 -0.037 0.000 2.625 88 G HA2 -0.074 3.887 3.960 0.001 0.000 0.214 88 G HA3 -0.074 3.887 3.960 0.001 0.000 0.214 88 G C 1.393 176.272 174.900 -0.034 0.000 1.132 88 G CA 0.601 45.684 45.100 -0.030 0.000 0.782 88 G HN 0.928 nan 8.290 nan 0.000 0.538 89 S N -0.954 114.720 115.700 -0.043 0.000 2.535 89 S HA 0.284 4.755 4.470 0.001 0.000 0.214 89 S C 1.075 175.642 174.600 -0.056 0.000 0.980 89 S CA 0.197 58.373 58.200 -0.040 0.000 0.907 89 S CB 0.251 63.431 63.200 -0.032 0.000 0.790 89 S HN 0.128 nan 8.310 nan 0.000 0.510 90 S N 2.210 117.858 115.700 -0.086 0.000 2.533 90 S HA 0.358 4.829 4.470 0.001 0.000 0.282 90 S C -0.479 174.083 174.600 -0.064 0.000 1.304 90 S CA -0.201 57.929 58.200 -0.116 0.000 1.063 90 S CB 0.086 63.151 63.200 -0.224 0.000 0.881 90 S HN 0.401 nan 8.310 nan 0.000 0.493 91 K N 4.356 124.732 120.400 -0.041 0.000 2.619 91 K HA 0.083 4.404 4.320 0.001 0.000 0.251 91 K C -1.515 175.098 176.600 0.022 0.000 0.987 91 K CA -0.594 55.696 56.287 0.005 0.000 0.844 91 K CB 1.034 33.532 32.500 -0.004 0.000 1.237 91 K HN 0.782 nan 8.250 nan 0.000 0.447 92 Y N 5.998 126.281 120.300 -0.028 0.000 2.811 92 Y HA -0.030 4.521 4.550 0.001 0.000 0.334 92 Y C -1.110 174.785 175.900 -0.009 0.000 1.247 92 Y CA -0.342 57.751 58.100 -0.013 0.000 1.526 92 Y CB 0.780 39.238 38.460 -0.005 0.000 1.284 92 Y HN 0.472 nan 8.280 nan 0.000 0.586 93 P HA -0.028 nan 4.420 nan 0.000 0.249 93 P C -0.723 176.369 177.300 -0.346 0.000 1.229 93 P CA 0.571 63.078 63.100 -0.989 0.000 0.788 93 P CB 0.309 31.495 31.700 -0.856 0.000 1.072 94 N N 0.766 119.349 118.700 -0.195 0.000 3.298 94 N HA 0.095 4.835 4.740 0.001 0.000 0.292 94 N C -0.155 175.318 175.510 -0.062 0.000 1.271 94 N CA -0.127 52.865 53.050 -0.098 0.000 1.184 94 N CB -0.183 38.255 38.487 -0.081 0.000 1.452 94 N HN 0.141 nan 8.380 nan 0.000 0.534 95 c N 1.180 119.764 118.600 -0.028 0.000 2.653 95 c HA 0.539 5.110 4.570 0.001 0.000 0.421 95 c C 1.097 175.114 174.090 -0.121 0.000 1.334 95 c CA -0.697 55.591 56.329 -0.068 0.000 1.885 95 c CB -0.684 41.883 42.510 0.094 0.000 2.645 95 c HN 0.565 nan 8.230 nan 0.000 0.601 96 A N 3.077 125.702 122.820 -0.325 0.000 2.393 96 A HA 0.836 5.156 4.320 0.001 0.000 0.306 96 A C -1.418 175.903 177.584 -0.438 0.000 1.050 96 A CA -0.386 51.526 52.037 -0.210 0.000 0.724 96 A CB 0.769 19.703 19.000 -0.111 0.000 1.248 96 A HN 0.798 nan 8.150 nan 0.000 0.424 97 Y N 0.804 121.122 120.300 0.031 0.000 2.536 97 Y HA 0.561 5.112 4.550 0.001 0.000 0.347 97 Y C 0.285 176.213 175.900 0.047 0.000 1.000 97 Y CA -0.900 57.225 58.100 0.043 0.000 1.051 97 Y CB 1.926 40.420 38.460 0.057 0.000 1.259 97 Y HN 0.526 nan 8.280 nan 0.000 0.468 98 K N 1.565 122.091 120.400 0.210 0.000 2.211 98 K HA 0.401 4.722 4.320 0.001 0.000 0.275 98 K C -1.068 175.628 176.600 0.160 0.000 1.024 98 K CA -0.221 56.150 56.287 0.140 0.000 0.887 98 K CB 1.215 33.772 32.500 0.095 0.000 1.084 98 K HN 0.767 nan 8.250 nan 0.000 0.463 99 T N 3.047 117.683 114.554 0.136 0.000 2.767 99 T HA 0.324 4.675 4.350 0.001 0.000 0.288 99 T C -0.541 174.208 174.700 0.082 0.000 0.963 99 T CA -0.209 61.969 62.100 0.132 0.000 1.019 99 T CB 0.881 69.833 68.868 0.140 0.000 0.923 99 T HN 0.414 nan 8.240 nan 0.000 0.468 100 T N 4.325 118.924 114.554 0.074 0.000 2.890 100 T HA 0.349 4.700 4.350 0.001 0.000 0.295 100 T C -0.381 174.339 174.700 0.034 0.000 0.993 100 T CA -0.874 61.254 62.100 0.048 0.000 0.979 100 T CB 1.436 70.335 68.868 0.052 0.000 0.967 100 T HN 0.372 nan 8.240 nan 0.000 0.441 101 Q N 1.756 121.562 119.800 0.010 0.000 2.288 101 Q HA 0.771 5.112 4.340 0.001 0.000 0.254 101 Q C -0.264 175.746 176.000 0.017 0.000 0.932 101 Q CA -0.206 55.597 55.803 -0.001 0.000 0.902 101 Q CB 1.350 30.067 28.738 -0.035 0.000 1.203 101 Q HN 0.906 nan 8.270 nan 0.000 0.415 102 A N 2.643 125.481 122.820 0.030 0.000 2.610 102 A HA 0.692 5.013 4.320 0.001 0.000 0.291 102 A C -1.430 176.172 177.584 0.031 0.000 1.086 102 A CA -1.003 51.052 52.037 0.030 0.000 0.677 102 A CB 1.350 20.373 19.000 0.038 0.000 1.278 102 A HN 0.778 nan 8.150 nan 0.000 0.414 103 N N 0.601 119.312 118.700 0.018 0.000 2.626 103 N HA 0.496 5.237 4.740 0.001 0.000 0.249 103 N C -1.032 174.468 175.510 -0.017 0.000 1.021 103 N CA -0.366 52.684 53.050 -0.000 0.000 0.886 103 N CB 1.394 39.875 38.487 -0.010 0.000 1.149 103 N HN 0.529 nan 8.380 nan 0.000 0.517 104 K N 0.464 120.854 120.400 -0.016 0.000 2.480 104 K HA 0.422 4.743 4.320 0.001 0.000 0.258 104 K C -0.900 175.660 176.600 -0.067 0.000 0.990 104 K CA -0.903 55.376 56.287 -0.013 0.000 0.857 104 K CB 1.806 34.347 32.500 0.068 0.000 1.384 104 K HN 0.393 nan 8.250 nan 0.000 0.446 105 H N 1.365 120.460 119.070 0.043 0.000 2.629 105 H HA 0.256 4.813 4.556 0.001 0.000 0.357 105 H C 0.053 175.385 175.328 0.006 0.000 1.121 105 H CA 0.006 56.069 56.048 0.025 0.000 1.406 105 H CB 0.868 30.638 29.762 0.013 0.000 1.456 105 H HN 0.488 nan 8.280 nan 0.000 0.579 106 I N -0.108 120.506 120.570 0.074 0.000 2.693 106 I HA 0.518 4.688 4.170 0.001 0.000 0.303 106 I C -0.649 175.358 176.117 -0.184 0.000 1.025 106 I CA -0.981 60.273 61.300 -0.076 0.000 1.086 106 I CB 1.860 39.847 38.000 -0.021 0.000 1.268 106 I HN 0.315 nan 8.210 nan 0.000 0.440 107 I N 5.833 126.166 120.570 -0.395 0.000 2.410 107 I HA 0.464 4.634 4.170 0.001 0.000 0.286 107 I C -0.384 175.469 176.117 -0.440 0.000 1.009 107 I CA -0.882 60.230 61.300 -0.312 0.000 1.111 107 I CB 1.899 39.759 38.000 -0.232 0.000 1.262 107 I HN 0.560 nan 8.210 nan 0.000 0.443 108 V N 2.894 122.645 119.914 -0.270 0.000 2.864 108 V HA 0.930 5.051 4.120 0.001 0.000 0.314 108 V C -0.043 175.995 176.094 -0.095 0.000 1.073 108 V CA -0.728 61.434 62.300 -0.231 0.000 0.956 108 V CB 1.753 33.419 31.823 -0.262 0.000 1.023 108 V HN 0.715 nan 8.190 nan 0.000 0.435 109 A N 1.930 124.738 122.820 -0.021 0.000 2.301 109 A HA 0.753 5.074 4.320 0.001 0.000 0.312 109 A C -0.114 177.392 177.584 -0.130 0.000 1.182 109 A CA -0.336 51.703 52.037 0.003 0.000 0.826 109 A CB 0.417 19.466 19.000 0.081 0.000 1.134 109 A HN 1.151 nan 8.150 nan 0.000 0.501 110 c N 1.577 120.056 118.600 -0.202 0.000 2.456 110 c HA 0.835 5.406 4.570 0.001 0.000 0.325 110 c C 0.138 173.919 174.090 -0.514 0.000 1.217 110 c CA -0.476 55.528 56.329 -0.541 0.000 1.687 110 c CB 0.747 42.620 42.510 -1.061 0.000 2.270 110 c HN 0.960 nan 8.230 nan 0.000 0.499 111 E N 0.207 120.169 120.200 -0.396 0.000 2.430 111 E HA 0.593 4.944 4.350 0.001 0.000 0.279 111 E C -0.105 176.527 176.600 0.053 0.000 1.003 111 E CA -0.251 56.113 56.400 -0.060 0.000 0.801 111 E CB 2.208 31.901 29.700 -0.011 0.000 1.313 111 E HN 1.235 nan 8.360 nan 0.000 0.459 112 G N 1.748 110.645 108.800 0.162 0.000 2.741 112 G HA2 -0.265 3.696 3.960 0.001 0.000 0.222 112 G HA3 -0.265 3.696 3.960 0.001 0.000 0.222 112 G C -0.701 174.293 174.900 0.156 0.000 1.364 112 G CA -0.111 45.063 45.100 0.124 0.000 0.866 112 G HN 0.614 nan 8.290 nan 0.000 0.555 113 N N 0.839 119.587 118.700 0.081 0.000 2.504 113 N HA 0.484 5.225 4.740 0.001 0.000 0.280 113 N C -1.987 173.546 175.510 0.039 0.000 1.052 113 N CA -1.101 51.983 53.050 0.057 0.000 0.887 113 N CB 1.495 39.997 38.487 0.026 0.000 1.323 113 N HN 0.703 nan 8.380 nan 0.000 0.509 114 P HA 0.004 nan 4.420 nan 0.000 0.268 114 P C -0.951 176.405 177.300 0.093 0.000 1.205 114 P CA -0.008 63.122 63.100 0.049 0.000 0.771 114 P CB 0.571 32.286 31.700 0.025 0.000 0.858 115 Y N 3.221 123.480 120.300 -0.067 0.000 2.730 115 Y HA 0.246 4.797 4.550 0.001 0.000 0.354 115 Y C 0.377 176.205 175.900 -0.120 0.000 1.139 115 Y CA -0.334 57.710 58.100 -0.093 0.000 1.516 115 Y CB -0.436 37.951 38.460 -0.122 0.000 1.204 115 Y HN 0.217 nan 8.280 nan 0.000 0.520 116 V N 4.272 124.065 119.914 -0.202 0.000 3.074 116 V HA 0.740 4.861 4.120 0.001 0.000 0.314 116 V C -2.901 172.963 176.094 -0.384 0.000 1.117 116 V CA -3.382 58.762 62.300 -0.260 0.000 1.014 116 V CB 2.029 33.769 31.823 -0.139 0.000 1.057 116 V HN 0.438 nan 8.190 nan 0.000 0.438 117 P HA 0.318 nan 4.420 nan 0.000 0.271 117 P C 0.381 177.321 177.300 -0.599 0.000 1.216 117 P CA 0.190 62.864 63.100 -0.710 0.000 0.771 117 P CB 1.062 32.015 31.700 -1.246 0.000 0.864 118 V N -0.506 119.209 119.914 -0.333 0.000 3.451 118 V HA 0.400 4.521 4.120 0.001 0.000 0.288 118 V C -0.109 176.139 176.094 0.257 0.000 1.502 118 V CA 0.220 62.515 62.300 -0.009 0.000 1.026 118 V CB -0.834 30.994 31.823 0.008 0.000 0.840 118 V HN 0.599 nan 8.190 nan 0.000 0.437 119 H N -0.223 118.907 119.070 0.100 0.000 3.086 119 H HA 0.581 5.137 4.556 0.001 0.000 0.353 119 H C -2.114 173.357 175.328 0.239 0.000 1.134 119 H CA -0.727 55.464 56.048 0.238 0.000 1.248 119 H CB 1.969 31.784 29.762 0.088 0.000 1.878 119 H HN 0.144 nan 8.280 nan 0.000 0.527 120 F N 4.717 124.388 119.950 -0.466 0.000 2.361 120 F HA 0.255 4.782 4.527 0.001 0.000 0.364 120 F C 0.392 175.788 175.800 -0.673 0.000 1.120 120 F CA -0.340 57.361 58.000 -0.498 0.000 1.102 120 F CB 1.068 39.493 39.000 -0.959 0.000 1.183 120 F HN 0.767 nan 8.300 nan 0.000 0.476 121 D N 3.582 123.618 120.400 -0.607 0.000 2.149 121 D HA 0.349 4.989 4.640 0.001 0.000 0.206 121 D C -0.037 176.164 176.300 -0.165 0.000 0.967 121 D CA 1.443 55.279 54.000 -0.273 0.000 0.848 121 D CB 0.423 41.163 40.800 -0.100 0.000 0.998 121 D HN 0.624 nan 8.370 nan 0.000 0.474 122 A N -1.363 121.234 122.820 -0.372 0.000 2.490 122 A HA 0.560 4.881 4.320 0.001 0.000 0.292 122 A C -1.404 176.087 177.584 -0.155 0.000 1.047 122 A CA -0.271 51.720 52.037 -0.078 0.000 0.632 122 A CB 0.585 19.565 19.000 -0.032 0.000 1.323 122 A HN 0.137 nan 8.150 nan 0.000 0.448 123 S N -0.512 115.244 115.700 0.093 0.000 2.513 123 S HA 0.862 5.333 4.470 0.001 0.000 0.299 123 S C -0.112 174.538 174.600 0.084 0.000 1.087 123 S CA 0.006 58.275 58.200 0.115 0.000 1.012 123 S CB 1.072 64.416 63.200 0.239 0.000 1.044 123 S HN 2.273 nan 8.310 nan 0.000 0.485 124 V N 0.000 119.973 119.914 0.098 0.000 2.409 124 V HA 0.000 4.121 4.120 0.001 0.000 0.244 124 V CA 0.000 62.357 62.300 0.094 0.000 1.235 124 V CB 0.000 31.851 31.823 0.046 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556