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 1izp_1_A DATA FIRST_RESID 1 DATA SEQUENCE KETAAAKFER QHMDSSTSAA SSSNYcNQMM KSRNLTKDRc KPVNTLVHES 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 0.000 176.604 176.600 0.006 0.000 0.988 1 K CA 0.000 56.291 56.287 0.006 0.000 0.838 1 K CB 0.000 32.505 32.500 0.009 0.000 1.064 2 E N 2.376 122.580 120.200 0.006 0.000 2.360 2 E HA 0.075 4.426 4.350 0.000 0.000 0.269 2 E C -0.249 176.357 176.600 0.010 0.000 1.022 2 E CA -0.195 56.209 56.400 0.007 0.000 0.887 2 E CB 0.780 30.483 29.700 0.004 0.000 0.990 2 E HN 0.565 nan 8.360 nan 0.000 0.426 3 T N 1.338 115.897 114.554 0.009 0.000 2.860 3 T HA 0.260 4.611 4.350 0.000 0.000 0.299 3 T C 1.205 175.909 174.700 0.008 0.000 1.045 3 T CA -0.142 61.962 62.100 0.006 0.000 1.071 3 T CB 1.502 70.372 68.868 0.003 0.000 0.985 3 T HN 0.525 nan 8.240 nan 0.000 0.537 4 A N 1.762 124.579 122.820 -0.006 0.000 1.902 4 A HA 0.158 4.479 4.320 0.000 0.000 0.217 4 A C 2.671 180.253 177.584 -0.004 0.000 1.181 4 A CA 1.832 53.854 52.037 -0.026 0.000 0.623 4 A CB -1.532 17.420 19.000 -0.081 0.000 0.818 4 A HN 1.268 nan 8.150 nan 0.000 0.443 5 A N -0.245 122.567 122.820 -0.014 0.000 1.902 5 A HA 0.183 4.503 4.320 0.000 0.000 0.217 5 A C 2.488 180.122 177.584 0.084 0.000 1.181 5 A CA 2.027 54.068 52.037 0.006 0.000 0.623 5 A CB -0.950 18.031 19.000 -0.031 0.000 0.818 5 A HN 1.049 nan 8.150 nan 0.000 0.443 6 A N -0.275 122.576 122.820 0.051 0.000 1.930 6 A HA -0.129 4.192 4.320 0.000 0.000 0.217 6 A C 2.115 179.732 177.584 0.054 0.000 1.175 6 A CA 1.905 53.972 52.037 0.050 0.000 0.627 6 A CB -0.409 18.605 19.000 0.024 0.000 0.815 6 A HN 0.559 nan 8.150 nan 0.000 0.443 7 K N -1.420 119.012 120.400 0.054 0.000 2.057 7 K HA -0.149 4.171 4.320 0.000 0.000 0.206 7 K C 1.771 178.399 176.600 0.046 0.000 1.050 7 K CA 1.570 57.876 56.287 0.032 0.000 0.935 7 K CB -0.334 32.189 32.500 0.038 0.000 0.715 7 K HN 0.394 nan 8.250 nan 0.000 0.439 8 F N 2.261 122.214 119.950 0.004 0.000 2.134 8 F HA -0.153 4.373 4.527 -0.001 0.000 0.299 8 F C 1.705 177.543 175.800 0.063 0.000 1.097 8 F CA 1.755 59.813 58.000 0.097 0.000 1.264 8 F CB -0.015 39.036 39.000 0.085 0.000 1.001 8 F HN 0.134 nan 8.300 nan 0.000 0.479 9 E N -0.017 120.316 120.200 0.221 0.000 2.051 9 E HA -0.261 4.089 4.350 0.000 0.000 0.192 9 E C 2.325 178.890 176.600 -0.059 0.000 0.991 9 E CA 1.337 57.804 56.400 0.111 0.000 0.799 9 E CB -0.349 29.425 29.700 0.124 0.000 0.748 9 E HN 0.387 nan 8.360 nan 0.000 0.449 10 R N 0.973 121.429 120.500 -0.074 0.000 2.081 10 R HA -0.182 4.159 4.340 0.000 0.000 0.235 10 R C 2.163 178.327 176.300 -0.227 0.000 1.131 10 R CA 1.633 57.663 56.100 -0.118 0.000 0.960 10 R CB 0.062 30.308 30.300 -0.089 0.000 0.856 10 R HN 0.217 nan 8.270 nan 0.000 0.436 11 Q N -1.419 118.159 119.800 -0.370 0.000 2.163 11 Q HA -0.073 4.267 4.340 0.000 0.000 0.198 11 Q C 1.036 176.539 176.000 -0.828 0.000 0.954 11 Q CA 0.869 56.288 55.803 -0.639 0.000 0.851 11 Q CB 0.373 28.578 28.738 -0.887 0.000 0.928 11 Q HN 0.585 nan 8.270 nan 0.000 0.459 12 H N -1.753 117.036 119.070 -0.469 0.000 2.893 12 H HA 0.268 4.824 4.556 -0.000 0.000 0.270 12 H C -0.010 175.101 175.328 -0.360 0.000 1.095 12 H CA 0.068 55.784 56.048 -0.552 0.000 1.186 12 H CB 0.819 30.005 29.762 -0.961 0.000 1.562 12 H HN 0.098 nan 8.280 nan 0.000 0.536 13 M N 1.361 120.876 119.600 -0.142 0.000 2.227 13 M HA 0.221 4.702 4.480 0.000 0.000 0.335 13 M C -0.622 175.688 176.300 0.017 0.000 1.053 13 M CA -0.403 54.886 55.300 -0.018 0.000 0.973 13 M CB 1.832 34.462 32.600 0.050 0.000 1.623 13 M HN -0.030 nan 8.290 nan 0.000 0.434 14 D N 1.241 121.689 120.400 0.081 0.000 2.472 14 D HA 0.309 4.950 4.640 0.000 0.000 0.248 14 D C -0.163 176.271 176.300 0.224 0.000 1.271 14 D CA -0.046 54.059 54.000 0.176 0.000 0.888 14 D CB 0.827 41.819 40.800 0.320 0.000 1.337 14 D HN 0.413 nan 8.370 nan 0.000 0.526 15 S N -0.028 115.750 115.700 0.129 0.000 2.593 15 S HA -0.056 4.415 4.470 0.000 0.000 0.217 15 S C 1.825 176.470 174.600 0.075 0.000 0.966 15 S CA 0.411 58.674 58.200 0.106 0.000 0.914 15 S CB 0.101 63.346 63.200 0.075 0.000 0.776 15 S HN 0.523 nan 8.310 nan 0.000 0.523 16 S N 0.827 116.570 115.700 0.071 0.000 2.561 16 S HA 0.076 4.547 4.470 0.000 0.000 0.225 16 S C 0.631 175.240 174.600 0.014 0.000 0.977 16 S CA 0.047 58.271 58.200 0.040 0.000 0.926 16 S CB -0.106 63.118 63.200 0.039 0.000 0.769 16 S HN 0.299 nan 8.310 nan 0.000 0.533 17 T N 0.994 115.543 114.554 -0.009 0.000 2.883 17 T HA 0.468 4.818 4.350 0.000 0.000 0.301 17 T C 0.804 175.425 174.700 -0.132 0.000 1.158 17 T CA -0.224 61.819 62.100 -0.095 0.000 1.007 17 T CB 1.954 70.719 68.868 -0.171 0.000 1.186 17 T HN 0.202 nan 8.240 nan 0.000 0.499 18 S N -0.068 115.554 115.700 -0.130 0.000 2.470 18 S HA 0.553 5.023 4.470 0.000 0.000 0.225 18 S C 0.706 175.214 174.600 -0.153 0.000 1.006 18 S CA 0.247 58.396 58.200 -0.085 0.000 0.934 18 S CB 0.028 63.196 63.200 -0.053 0.000 0.778 18 S HN 1.186 nan 8.310 nan 0.000 0.517 19 A N 0.109 122.721 122.820 -0.347 0.000 2.567 19 A HA 0.727 5.047 4.320 0.000 0.000 0.291 19 A C -0.612 176.624 177.584 -0.579 0.000 1.048 19 A CA -0.551 51.237 52.037 -0.414 0.000 0.661 19 A CB -0.054 18.848 19.000 -0.164 0.000 1.288 19 A HN 1.107 nan 8.150 nan 0.000 0.424 20 A N 1.012 123.459 122.820 -0.621 0.000 2.561 20 A HA 0.450 4.770 4.320 0.000 0.000 0.251 20 A C 1.226 178.622 177.584 -0.313 0.000 1.062 20 A CA 0.802 52.407 52.037 -0.719 0.000 0.761 20 A CB -0.452 18.225 19.000 -0.537 0.000 0.986 20 A HN 1.422 nan 8.150 nan 0.000 0.510 21 S N 1.680 117.268 115.700 -0.186 0.000 2.345 21 S HA -0.001 4.470 4.470 0.000 0.000 0.220 21 S C 1.054 175.646 174.600 -0.014 0.000 1.031 21 S CA 1.484 59.649 58.200 -0.059 0.000 0.996 21 S CB -0.091 63.113 63.200 0.007 0.000 0.882 21 S HN 0.812 nan 8.310 nan 0.000 0.445 22 S N -0.068 115.657 115.700 0.041 0.000 2.806 22 S HA 0.349 4.819 4.470 0.000 0.000 0.306 22 S C 1.019 175.665 174.600 0.077 0.000 1.167 22 S CA -0.265 57.964 58.200 0.047 0.000 0.847 22 S CB 1.552 64.780 63.200 0.048 0.000 1.216 22 S HN 0.413 nan 8.310 nan 0.000 0.532 23 S N 0.416 116.154 115.700 0.062 0.000 2.515 23 S HA -0.030 4.441 4.470 0.000 0.000 0.231 23 S C 0.602 175.259 174.600 0.096 0.000 0.987 23 S CA 1.022 59.266 58.200 0.073 0.000 0.936 23 S CB -0.532 62.698 63.200 0.051 0.000 0.766 23 S HN 0.565 nan 8.310 nan 0.000 0.528 24 N N 0.154 118.909 118.700 0.092 0.000 2.280 24 N HA 0.213 4.953 4.740 0.000 0.000 0.192 24 N C 0.809 176.369 175.510 0.084 0.000 1.109 24 N CA -0.035 53.063 53.050 0.079 0.000 0.855 24 N CB -0.350 38.166 38.487 0.047 0.000 0.974 24 N HN 0.550 nan 8.380 nan 0.000 0.482 25 Y N 0.661 120.962 120.300 0.003 0.000 2.114 25 Y HA -0.351 4.199 4.550 0.000 0.000 0.282 25 Y C 1.936 177.823 175.900 -0.022 0.000 1.165 25 Y CA 1.598 59.691 58.100 -0.012 0.000 1.148 25 Y CB -0.432 38.019 38.460 -0.016 0.000 0.972 25 Y HN 0.096 nan 8.280 nan 0.000 0.504 26 c N 0.960 119.589 118.600 0.049 0.000 2.429 26 c HA -0.175 4.395 4.570 0.000 0.000 0.277 26 c C 2.523 176.501 174.090 -0.186 0.000 1.262 26 c CA 1.261 57.521 56.329 -0.114 0.000 1.733 26 c CB -1.365 41.173 42.510 0.047 0.000 2.010 26 c HN 0.649 nan 8.230 nan 0.000 0.483 27 N N 0.607 119.305 118.700 -0.004 0.000 2.104 27 N HA -0.163 4.577 4.740 0.000 0.000 0.190 27 N C 1.887 177.360 175.510 -0.062 0.000 1.024 27 N CA 1.119 54.204 53.050 0.058 0.000 0.853 27 N CB -0.648 37.893 38.487 0.090 0.000 1.008 27 N HN 0.612 nan 8.380 nan 0.000 0.424 28 Q N 0.308 120.032 119.800 -0.127 0.000 2.016 28 Q HA -0.040 4.300 4.340 0.000 0.000 0.200 28 Q C 1.734 177.591 176.000 -0.240 0.000 0.978 28 Q CA 1.033 56.740 55.803 -0.160 0.000 0.833 28 Q CB -0.030 28.613 28.738 -0.158 0.000 0.895 28 Q HN 0.234 nan 8.270 nan 0.000 0.427 29 M N -0.098 119.254 119.600 -0.412 0.000 2.132 29 M HA -0.099 4.381 4.480 0.000 0.000 0.263 29 M C 2.136 178.246 176.300 -0.317 0.000 1.065 29 M CA 1.035 56.080 55.300 -0.424 0.000 1.122 29 M CB -0.847 31.338 32.600 -0.692 0.000 1.365 29 M HN 0.227 nan 8.290 nan 0.000 0.411 30 M N -0.157 119.228 119.600 -0.358 0.000 2.213 30 M HA -0.174 4.307 4.480 0.000 0.000 0.263 30 M C 2.058 178.250 176.300 -0.180 0.000 1.062 30 M CA 1.440 56.529 55.300 -0.353 0.000 1.105 30 M CB -1.223 30.971 32.600 -0.678 0.000 1.385 30 M HN 0.290 nan 8.290 nan 0.000 0.417 31 K N 0.381 120.707 120.400 -0.124 0.000 2.031 31 K HA -0.100 4.220 4.320 0.000 0.000 0.205 31 K C 2.116 178.675 176.600 -0.069 0.000 1.049 31 K CA 1.728 57.982 56.287 -0.055 0.000 0.939 31 K CB 0.057 32.539 32.500 -0.029 0.000 0.717 31 K HN 0.336 nan 8.250 nan 0.000 0.438 32 S N 0.427 116.069 115.700 -0.098 0.000 2.402 32 S HA -0.032 4.438 4.470 0.000 0.000 0.229 32 S C 1.615 176.162 174.600 -0.088 0.000 1.021 32 S CA 0.462 58.610 58.200 -0.086 0.000 0.974 32 S CB -0.143 62.998 63.200 -0.097 0.000 0.800 32 S HN 0.217 nan 8.310 nan 0.000 0.484 33 R N 1.866 122.295 120.500 -0.117 0.000 2.335 33 R HA 0.248 4.589 4.340 0.000 0.000 0.223 33 R C -0.136 176.105 176.300 -0.098 0.000 0.940 33 R CA -0.053 55.977 56.100 -0.116 0.000 1.086 33 R CB -1.298 28.907 30.300 -0.159 0.000 1.073 33 R HN 0.468 nan 8.270 nan 0.000 0.504 34 N N 0.695 119.351 118.700 -0.073 0.000 2.740 34 N HA -0.192 4.548 4.740 0.000 0.000 0.248 34 N C 0.060 175.541 175.510 -0.048 0.000 1.062 34 N CA 0.577 53.600 53.050 -0.046 0.000 0.704 34 N CB -1.418 37.047 38.487 -0.036 0.000 0.968 34 N HN 0.312 nan 8.380 nan 0.000 0.547 35 L N -0.394 120.791 121.223 -0.063 0.000 2.700 35 L HA 0.133 4.473 4.340 0.000 0.000 0.234 35 L C 1.335 178.211 176.870 0.011 0.000 1.156 35 L CA 0.789 55.595 54.840 -0.056 0.000 0.946 35 L CB 0.120 42.108 42.059 -0.120 0.000 1.216 35 L HN 0.296 nan 8.230 nan 0.000 0.493 36 T N -6.302 108.279 114.554 0.045 0.000 3.399 36 T HA 0.167 4.517 4.350 0.000 0.000 0.305 36 T C 1.271 176.067 174.700 0.160 0.000 0.983 36 T CA -0.541 61.636 62.100 0.130 0.000 0.967 36 T CB 0.357 69.338 68.868 0.189 0.000 1.186 36 T HN -0.154 nan 8.240 nan 0.000 0.504 37 K N 2.350 122.796 120.400 0.077 0.000 1.965 37 K HA -0.040 4.280 4.320 0.000 0.000 0.218 37 K C 1.127 177.793 176.600 0.111 0.000 1.048 37 K CA 1.753 58.092 56.287 0.088 0.000 0.960 37 K CB -0.309 32.207 32.500 0.027 0.000 0.732 37 K HN 0.435 nan 8.250 nan 0.000 0.444 38 D N -0.388 119.968 120.400 -0.073 0.000 2.379 38 D HA 0.041 4.681 4.640 0.000 0.000 0.208 38 D C 0.489 176.309 176.300 -0.800 0.000 1.065 38 D CA 0.109 53.953 54.000 -0.259 0.000 0.848 38 D CB 1.020 41.736 40.800 -0.141 0.000 0.949 38 D HN 0.105 nan 8.370 nan 0.000 0.509 39 R N -0.458 119.666 120.500 -0.628 0.000 2.709 39 R HA 0.240 4.580 4.340 0.000 0.000 0.270 39 R C -1.759 174.440 176.300 -0.169 0.000 1.038 39 R CA -0.589 55.154 56.100 -0.595 0.000 0.872 39 R CB 0.854 30.952 30.300 -0.337 0.000 1.259 39 R HN -0.094 nan 8.270 nan 0.000 0.473 40 c N 2.697 121.277 118.600 -0.034 0.000 2.373 40 c HA 0.297 4.868 4.570 0.000 0.000 0.354 40 c C 0.409 174.560 174.090 0.103 0.000 1.249 40 c CA -0.491 55.904 56.329 0.110 0.000 1.784 40 c CB -0.053 42.505 42.510 0.080 0.000 2.408 40 c HN 0.625 nan 8.230 nan 0.000 0.542 41 K N 6.015 126.506 120.400 0.151 0.000 2.412 41 K HA 0.075 4.396 4.320 0.000 0.000 0.284 41 K C -0.981 175.737 176.600 0.198 0.000 1.046 41 K CA -0.835 55.518 56.287 0.110 0.000 0.999 41 K CB 0.866 33.397 32.500 0.052 0.000 0.941 41 K HN 0.439 nan 8.250 nan 0.000 0.474 42 P HA -0.141 nan 4.420 nan 0.000 0.215 42 P C -0.143 177.259 177.300 0.170 0.000 1.157 42 P CA 0.913 64.085 63.100 0.119 0.000 0.868 42 P CB 0.248 31.983 31.700 0.059 0.000 0.788 43 V N -0.268 119.723 119.914 0.127 0.000 2.760 43 V HA 0.524 4.645 4.120 0.000 0.000 0.309 43 V C -0.741 175.390 176.094 0.061 0.000 1.077 43 V CA -0.592 61.772 62.300 0.106 0.000 0.910 43 V CB 1.721 33.593 31.823 0.083 0.000 1.008 43 V HN 0.063 nan 8.190 nan 0.000 0.424 44 N N 1.036 119.743 118.700 0.012 0.000 2.493 44 N HA 0.488 5.229 4.740 0.000 0.000 0.279 44 N C -1.184 174.258 175.510 -0.112 0.000 1.082 44 N CA -0.251 52.772 53.050 -0.045 0.000 0.963 44 N CB 2.204 40.613 38.487 -0.129 0.000 1.627 44 N HN 0.647 nan 8.380 nan 0.000 0.499 45 T N 3.046 117.477 114.554 -0.204 0.000 2.824 45 T HA 0.537 4.887 4.350 0.000 0.000 0.280 45 T C -0.379 174.104 174.700 -0.361 0.000 0.995 45 T CA -0.357 61.499 62.100 -0.408 0.000 1.009 45 T CB 0.590 68.883 68.868 -0.959 0.000 0.955 45 T HN 0.271 nan 8.240 nan 0.000 0.452 46 L N 3.041 124.090 121.223 -0.290 0.000 2.322 46 L HA 0.613 4.953 4.340 0.000 0.000 0.281 46 L C -0.551 176.040 176.870 -0.466 0.000 1.014 46 L CA -1.051 53.632 54.840 -0.261 0.000 0.815 46 L CB 1.856 43.891 42.059 -0.040 0.000 1.247 46 L HN 0.352 nan 8.230 nan 0.000 0.421 47 V N 2.310 122.017 119.914 -0.344 0.000 2.394 47 V HA 0.245 4.365 4.120 0.000 0.000 0.282 47 V C -0.182 175.748 176.094 -0.272 0.000 1.031 47 V CA -0.695 61.426 62.300 -0.298 0.000 0.881 47 V CB 1.048 32.862 31.823 -0.014 0.000 0.982 47 V HN 0.577 nan 8.190 nan 0.000 0.451 48 H N 4.142 123.219 119.070 0.012 0.000 2.508 48 H HA 0.550 5.106 4.556 0.001 0.000 0.224 48 H C -0.177 175.161 175.328 0.016 0.000 1.723 48 H CA -0.261 55.790 56.048 0.004 0.000 1.251 48 H CB 0.123 29.863 29.762 -0.037 0.000 1.627 48 H HN 0.632 nan 8.280 nan 0.000 0.543 49 E N 0.457 120.721 120.200 0.107 0.000 2.449 49 E HA 0.212 4.563 4.350 0.000 0.000 0.278 49 E C -0.104 176.542 176.600 0.077 0.000 0.992 49 E CA -0.769 55.679 56.400 0.081 0.000 0.807 49 E CB 1.769 31.509 29.700 0.066 0.000 1.350 49 E HN 0.356 nan 8.360 nan 0.000 0.462 50 S N 0.087 115.824 115.700 0.062 0.000 2.579 50 S HA 0.026 4.497 4.470 0.000 0.000 0.275 50 S C 1.209 175.847 174.600 0.063 0.000 1.345 50 S CA -0.473 57.761 58.200 0.056 0.000 1.031 50 S CB 0.558 63.783 63.200 0.042 0.000 0.892 50 S HN 0.547 nan 8.310 nan 0.000 0.529 51 L N 2.376 123.636 121.223 0.063 0.000 2.083 51 L HA 0.033 4.373 4.340 0.000 0.000 0.209 51 L C 2.555 179.453 176.870 0.047 0.000 1.083 51 L CA 2.351 57.234 54.840 0.071 0.000 0.752 51 L CB -1.586 40.511 42.059 0.063 0.000 0.899 51 L HN 0.950 nan 8.230 nan 0.000 0.433 52 A N -0.781 122.059 122.820 0.032 0.000 1.908 52 A HA -0.236 4.084 4.320 0.000 0.000 0.218 52 A C 2.004 179.595 177.584 0.013 0.000 1.181 52 A CA 1.957 54.004 52.037 0.016 0.000 0.627 52 A CB -0.879 18.131 19.000 0.016 0.000 0.818 52 A HN 0.518 nan 8.150 nan 0.000 0.445 53 D N -0.537 119.878 120.400 0.026 0.000 2.144 53 D HA -0.082 4.558 4.640 0.000 0.000 0.199 53 D C 2.000 178.311 176.300 0.019 0.000 0.984 53 D CA 1.303 55.318 54.000 0.024 0.000 0.834 53 D CB -0.255 40.567 40.800 0.037 0.000 0.955 53 D HN 0.221 nan 8.370 nan 0.000 0.465 54 V N 0.582 120.521 119.914 0.042 0.000 2.379 54 V HA -0.198 3.922 4.120 0.000 0.000 0.245 54 V C 2.327 178.404 176.094 -0.029 0.000 1.044 54 V CA 1.381 63.712 62.300 0.053 0.000 1.036 54 V CB -0.454 31.464 31.823 0.158 0.000 0.664 54 V HN 0.195 nan 8.190 nan 0.000 0.453 55 Q N 0.097 119.872 119.800 -0.041 0.000 2.170 55 Q HA -0.138 4.202 4.340 0.000 0.000 0.203 55 Q C 2.360 178.288 176.000 -0.121 0.000 0.976 55 Q CA 1.588 57.327 55.803 -0.107 0.000 0.858 55 Q CB -0.405 28.290 28.738 -0.072 0.000 0.907 55 Q HN 0.664 nan 8.270 nan 0.000 0.433 56 A N 0.450 123.223 122.820 -0.079 0.000 2.070 56 A HA -0.113 4.208 4.320 0.000 0.000 0.220 56 A C 2.242 179.744 177.584 -0.138 0.000 1.159 56 A CA 0.955 52.941 52.037 -0.084 0.000 0.656 56 A CB -0.472 18.505 19.000 -0.040 0.000 0.800 56 A HN 0.214 nan 8.150 nan 0.000 0.453 57 V N -0.929 118.898 119.914 -0.146 0.000 2.568 57 V HA -0.310 3.810 4.120 0.000 0.000 0.253 57 V C 2.326 178.263 176.094 -0.262 0.000 1.072 57 V CA 1.792 63.985 62.300 -0.178 0.000 1.084 57 V CB -1.189 30.565 31.823 -0.114 0.000 0.676 57 V HN 0.710 nan 8.190 nan 0.000 0.469 58 c N -0.152 118.231 118.600 -0.362 0.000 2.443 58 c HA -0.035 4.535 4.570 0.000 0.000 0.290 58 c C 2.360 176.001 174.090 -0.747 0.000 1.476 58 c CA 1.066 56.981 56.329 -0.690 0.000 1.772 58 c CB -1.365 40.819 42.510 -0.542 0.000 1.714 58 c HN 0.558 nan 8.230 nan 0.000 0.562 59 S N -0.736 114.744 115.700 -0.367 0.000 2.650 59 S HA 0.126 4.597 4.470 0.000 0.000 0.240 59 S C 0.764 175.306 174.600 -0.096 0.000 1.007 59 S CA -0.176 57.910 58.200 -0.189 0.000 0.984 59 S CB 0.264 63.411 63.200 -0.090 0.000 0.910 59 S HN 0.682 nan 8.310 nan 0.000 0.509 60 Q N 1.020 120.715 119.800 -0.175 0.000 3.028 60 Q HA 0.365 4.705 4.340 0.000 0.000 0.204 60 Q C -0.097 175.880 176.000 -0.038 0.000 1.155 60 Q CA -0.710 54.844 55.803 -0.416 0.000 0.447 60 Q CB 0.094 28.235 28.738 -0.995 0.000 5.412 60 Q HN -0.096 nan 8.270 nan 0.000 0.322 61 K N 2.135 122.456 120.400 -0.132 0.000 2.363 61 K HA 0.033 4.353 4.320 0.000 0.000 0.289 61 K C -0.773 175.840 176.600 0.021 0.000 1.063 61 K CA 0.154 56.511 56.287 0.117 0.000 0.967 61 K CB -0.173 32.418 32.500 0.150 0.000 0.987 61 K HN 0.280 nan 8.250 nan 0.000 0.473 62 N N 3.381 122.049 118.700 -0.054 0.000 2.442 62 N HA 0.218 4.958 4.740 0.000 0.000 0.265 62 N C -1.073 174.276 175.510 -0.269 0.000 1.138 62 N CA -0.322 52.474 53.050 -0.424 0.000 0.956 62 N CB 0.499 38.792 38.487 -0.323 0.000 1.067 62 N HN 0.297 nan 8.380 nan 0.000 0.474 63 V N 0.474 120.197 119.914 -0.318 0.000 3.130 63 V HA 0.917 5.037 4.120 0.000 0.000 0.310 63 V C -0.039 175.947 176.094 -0.180 0.000 1.158 63 V CA -1.360 60.828 62.300 -0.185 0.000 1.029 63 V CB 1.009 32.753 31.823 -0.132 0.000 1.057 63 V HN 0.715 nan 8.190 nan 0.000 0.436 64 A N 0.737 123.486 122.820 -0.119 0.000 2.407 64 A HA 0.590 4.911 4.320 0.000 0.000 0.248 64 A C 0.384 177.915 177.584 -0.089 0.000 1.082 64 A CA -0.034 51.946 52.037 -0.095 0.000 0.785 64 A CB -0.100 18.860 19.000 -0.066 0.000 1.020 64 A HN 1.204 nan 8.150 nan 0.000 0.489 65 c N 1.064 119.619 118.600 -0.075 0.000 2.422 65 c HA 0.297 4.867 4.570 0.000 0.000 0.364 65 c C 2.004 176.063 174.090 -0.050 0.000 1.251 65 c CA -0.611 55.679 56.329 -0.065 0.000 2.441 65 c CB 0.765 43.244 42.510 -0.051 0.000 2.393 65 c HN 1.037 nan 8.230 nan 0.000 0.606 66 K N 1.230 121.603 120.400 -0.045 0.000 2.152 66 K HA -0.167 4.154 4.320 0.000 0.000 0.206 66 K C 1.431 178.013 176.600 -0.030 0.000 1.048 66 K CA 1.942 58.209 56.287 -0.033 0.000 0.933 66 K CB -0.282 32.203 32.500 -0.025 0.000 0.721 66 K HN 0.790 nan 8.250 nan 0.000 0.447 67 N N -0.911 117.769 118.700 -0.034 0.000 2.449 67 N HA -0.014 4.726 4.740 0.000 0.000 0.191 67 N C 0.986 176.481 175.510 -0.026 0.000 1.161 67 N CA 0.439 53.471 53.050 -0.030 0.000 0.863 67 N CB 0.606 39.070 38.487 -0.038 0.000 0.980 67 N HN 0.162 nan 8.380 nan 0.000 0.458 68 G N 0.240 109.023 108.800 -0.028 0.000 2.234 68 G HA2 -0.307 3.653 3.960 0.000 0.000 0.235 68 G HA3 -0.307 3.653 3.960 0.000 0.000 0.235 68 G C -0.043 174.841 174.900 -0.026 0.000 0.997 68 G CA -0.147 44.938 45.100 -0.026 0.000 0.623 68 G HN 0.461 nan 8.290 nan 0.000 0.514 69 Q N 0.586 120.372 119.800 -0.023 0.000 2.432 69 Q HA 0.428 4.768 4.340 0.000 0.000 0.264 69 Q C 1.286 177.268 176.000 -0.031 0.000 1.035 69 Q CA 0.971 56.765 55.803 -0.015 0.000 0.908 69 Q CB 0.470 29.208 28.738 -0.001 0.000 1.280 69 Q HN 0.508 nan 8.270 nan 0.000 0.455 70 T N -2.074 112.465 114.554 -0.026 0.000 3.248 70 T HA 0.093 4.443 4.350 0.000 0.000 0.271 70 T C 0.251 174.911 174.700 -0.067 0.000 1.005 70 T CA -0.540 61.525 62.100 -0.058 0.000 0.902 70 T CB -0.221 68.619 68.868 -0.046 0.000 1.102 70 T HN 0.614 nan 8.240 nan 0.000 0.548 71 N N 0.168 118.856 118.700 -0.019 0.000 2.328 71 N HA 0.163 4.904 4.740 0.000 0.000 0.247 71 N C -0.489 175.034 175.510 0.022 0.000 1.165 71 N CA -0.443 52.654 53.050 0.077 0.000 0.873 71 N CB -0.558 38.034 38.487 0.175 0.000 1.125 71 N HN 0.277 nan 8.380 nan 0.000 0.513 72 c N 0.742 119.227 118.600 -0.192 0.000 2.366 72 c HA 0.594 5.164 4.570 0.000 0.000 0.345 72 c C -0.751 173.055 174.090 -0.472 0.000 1.209 72 c CA -0.305 55.921 56.329 -0.171 0.000 2.050 72 c CB -0.287 42.142 42.510 -0.135 0.000 2.359 72 c HN 0.402 nan 8.230 nan 0.000 0.527 73 Y N 0.805 121.043 120.300 -0.104 0.000 2.457 73 Y HA 0.493 5.043 4.550 0.001 0.000 0.343 73 Y C -0.060 175.760 175.900 -0.134 0.000 0.994 73 Y CA -0.512 57.523 58.100 -0.108 0.000 1.031 73 Y CB 1.202 39.591 38.460 -0.118 0.000 1.246 73 Y HN 0.608 nan 8.280 nan 0.000 0.449 74 Q N 2.123 121.918 119.800 -0.009 0.000 2.307 74 Q HA 0.502 4.842 4.340 0.000 0.000 0.262 74 Q C -0.602 175.375 176.000 -0.037 0.000 0.961 74 Q CA -0.863 54.921 55.803 -0.031 0.000 0.882 74 Q CB 1.241 29.951 28.738 -0.046 0.000 1.264 74 Q HN 0.805 nan 8.270 nan 0.000 0.446 75 S N 3.318 119.021 115.700 0.005 0.000 2.549 75 S HA 0.005 4.475 4.470 0.000 0.000 0.286 75 S C 0.417 175.123 174.600 0.177 0.000 1.314 75 S CA -0.275 57.930 58.200 0.008 0.000 1.062 75 S CB 0.316 63.553 63.200 0.062 0.000 0.865 75 S HN 0.661 nan 8.310 nan 0.000 0.498 76 Y N 2.278 122.666 120.300 0.146 0.000 2.242 76 Y HA 0.018 4.568 4.550 0.001 0.000 0.291 76 Y C 1.911 177.952 175.900 0.236 0.000 1.137 76 Y CA 0.683 58.873 58.100 0.151 0.000 1.181 76 Y CB -1.025 37.488 38.460 0.089 0.000 0.989 76 Y HN 0.887 nan 8.280 nan 0.000 0.527 77 S N -0.693 115.192 115.700 0.309 0.000 2.718 77 S HA 0.504 4.974 4.470 0.000 0.000 0.300 77 S C 0.153 174.694 174.600 -0.098 0.000 1.117 77 S CA -0.506 57.770 58.200 0.126 0.000 1.002 77 S CB 1.727 64.978 63.200 0.085 0.000 1.092 77 S HN 0.240 nan 8.310 nan 0.000 0.542 78 T N -0.393 113.988 114.554 -0.289 0.000 2.882 78 T HA 0.636 4.986 4.350 0.000 0.000 0.287 78 T C -0.122 174.503 174.700 -0.125 0.000 1.014 78 T CA -0.688 61.187 62.100 -0.374 0.000 1.049 78 T CB 0.099 68.765 68.868 -0.336 0.000 1.001 78 T HN 0.695 nan 8.240 nan 0.000 0.525 79 M N 1.482 121.038 119.600 -0.074 0.000 2.572 79 M HA 0.400 4.880 4.480 0.000 0.000 0.299 79 M C -0.005 176.295 176.300 0.001 0.000 1.205 79 M CA -0.938 54.356 55.300 -0.010 0.000 0.876 79 M CB 2.649 35.264 32.600 0.025 0.000 1.728 79 M HN 0.738 nan 8.290 nan 0.000 0.458 80 S N 2.935 118.650 115.700 0.026 0.000 2.505 80 S HA 0.629 5.100 4.470 0.000 0.000 0.276 80 S C -0.651 173.950 174.600 0.000 0.000 1.274 80 S CA -0.572 57.660 58.200 0.053 0.000 1.053 80 S CB -0.188 63.079 63.200 0.111 0.000 0.919 80 S HN 0.561 nan 8.310 nan 0.000 0.490 81 I N 1.527 122.081 120.570 -0.028 0.000 3.074 81 I HA 0.717 4.887 4.170 0.000 0.000 0.310 81 I C -1.022 175.029 176.117 -0.111 0.000 1.153 81 I CA -0.796 60.389 61.300 -0.192 0.000 0.993 81 I CB 2.439 40.382 38.000 -0.095 0.000 1.237 81 I HN 0.368 nan 8.210 nan 0.000 0.443 82 T N 1.707 116.157 114.554 -0.174 0.000 2.879 82 T HA 0.313 4.663 4.350 0.000 0.000 0.290 82 T C -1.249 173.428 174.700 -0.039 0.000 0.993 82 T CA -0.205 61.878 62.100 -0.028 0.000 0.975 82 T CB 1.309 70.211 68.868 0.056 0.000 0.981 82 T HN 0.674 nan 8.240 nan 0.000 0.439 83 D N 1.477 121.872 120.400 -0.008 0.000 2.198 83 D HA 0.431 5.071 4.640 0.000 0.000 0.245 83 D C -0.733 175.591 176.300 0.041 0.000 1.079 83 D CA -0.429 53.566 54.000 -0.009 0.000 0.854 83 D CB 0.695 41.503 40.800 0.013 0.000 1.148 83 D HN 0.487 nan 8.370 nan 0.000 0.456 84 c N 4.895 123.511 118.600 0.027 0.000 2.298 84 c HA 0.622 5.192 4.570 0.000 0.000 0.323 84 c C 0.042 174.229 174.090 0.163 0.000 1.284 84 c CA -0.766 55.600 56.329 0.061 0.000 1.577 84 c CB -0.069 42.369 42.510 -0.121 0.000 2.249 84 c HN 0.491 nan 8.230 nan 0.000 0.497 85 R N 1.871 122.536 120.500 0.276 0.000 2.673 85 R HA 0.363 4.703 4.340 0.000 0.000 0.281 85 R C -0.692 175.736 176.300 0.213 0.000 0.991 85 R CA -0.628 55.625 56.100 0.256 0.000 0.896 85 R CB 1.969 32.343 30.300 0.124 0.000 1.201 85 R HN 0.728 nan 8.270 nan 0.000 0.457 86 E N 1.708 121.929 120.200 0.035 0.000 2.413 86 E HA -0.017 4.334 4.350 0.000 0.000 0.263 86 E C 0.291 176.819 176.600 -0.120 0.000 1.015 86 E CA 0.504 56.746 56.400 -0.264 0.000 0.916 86 E CB 0.807 30.356 29.700 -0.252 0.000 0.947 86 E HN 0.516 nan 8.360 nan 0.000 0.440 87 T N -0.653 113.815 114.554 -0.143 0.000 2.849 87 T HA 0.309 4.659 4.350 0.000 0.000 0.276 87 T C 1.308 175.969 174.700 -0.066 0.000 0.971 87 T CA -0.385 61.674 62.100 -0.068 0.000 0.949 87 T CB 1.371 70.209 68.868 -0.050 0.000 1.093 87 T HN 0.448 nan 8.240 nan 0.000 0.545 88 G N 0.179 108.956 108.800 -0.039 0.000 2.422 88 G HA2 -0.126 3.834 3.960 0.000 0.000 0.218 88 G HA3 -0.126 3.834 3.960 0.000 0.000 0.218 88 G C 1.598 176.475 174.900 -0.037 0.000 1.140 88 G CA 0.771 45.852 45.100 -0.032 0.000 0.775 88 G HN 0.956 nan 8.290 nan 0.000 0.545 89 S N -0.458 115.217 115.700 -0.041 0.000 2.603 89 S HA 0.238 4.708 4.470 0.000 0.000 0.220 89 S C 1.077 175.644 174.600 -0.056 0.000 0.967 89 S CA 0.370 58.546 58.200 -0.039 0.000 0.920 89 S CB 0.014 63.196 63.200 -0.031 0.000 0.773 89 S HN 0.167 nan 8.310 nan 0.000 0.529 90 S N 1.753 117.403 115.700 -0.083 0.000 2.499 90 S HA 0.462 4.932 4.470 0.000 0.000 0.275 90 S C -0.552 174.007 174.600 -0.069 0.000 1.257 90 S CA -0.525 57.607 58.200 -0.114 0.000 1.050 90 S CB 0.337 63.405 63.200 -0.221 0.000 0.937 90 S HN 0.585 nan 8.310 nan 0.000 0.490 91 K N 4.300 124.676 120.400 -0.041 0.000 2.606 91 K HA 0.120 4.440 4.320 0.000 0.000 0.259 91 K C -1.568 175.057 176.600 0.041 0.000 1.001 91 K CA -0.681 55.610 56.287 0.006 0.000 0.881 91 K CB 0.677 33.175 32.500 -0.003 0.000 1.288 91 K HN 0.689 nan 8.250 nan 0.000 0.452 92 Y N 5.779 126.057 120.300 -0.037 0.000 2.805 92 Y HA -0.005 4.546 4.550 0.002 0.000 0.337 92 Y C -1.444 174.446 175.900 -0.016 0.000 1.252 92 Y CA -0.426 57.662 58.100 -0.021 0.000 1.515 92 Y CB 0.784 39.237 38.460 -0.012 0.000 1.305 92 Y HN 0.510 nan 8.280 nan 0.000 0.600 93 P HA 0.058 nan 4.420 nan 0.000 0.255 93 P C -1.050 176.057 177.300 -0.321 0.000 1.357 93 P CA 0.393 62.891 63.100 -1.002 0.000 0.839 93 P CB 0.006 31.115 31.700 -0.984 0.000 1.356 94 N N 0.073 118.679 118.700 -0.157 0.000 3.194 94 N HA 0.138 4.878 4.740 0.000 0.000 0.271 94 N C -0.386 175.101 175.510 -0.037 0.000 1.308 94 N CA -0.222 52.782 53.050 -0.077 0.000 1.042 94 N CB -0.294 38.151 38.487 -0.070 0.000 1.310 94 N HN 0.096 nan 8.380 nan 0.000 0.502 95 c N 1.026 119.629 118.600 0.004 0.000 2.662 95 c HA 0.680 5.250 4.570 0.000 0.000 0.420 95 c C 0.980 175.014 174.090 -0.093 0.000 1.314 95 c CA -0.746 55.557 56.329 -0.043 0.000 1.963 95 c CB -0.840 41.727 42.510 0.094 0.000 2.686 95 c HN 0.626 nan 8.230 nan 0.000 0.609 96 A N 2.582 125.232 122.820 -0.284 0.000 2.398 96 A HA 0.777 5.097 4.320 0.000 0.000 0.301 96 A C -1.464 175.888 177.584 -0.385 0.000 1.041 96 A CA -0.368 51.557 52.037 -0.185 0.000 0.711 96 A CB 0.690 19.626 19.000 -0.107 0.000 1.240 96 A HN 0.792 nan 8.150 nan 0.000 0.420 97 Y N 0.781 121.088 120.300 0.012 0.000 2.499 97 Y HA 0.563 5.112 4.550 -0.000 0.000 0.347 97 Y C 0.307 176.222 175.900 0.026 0.000 0.987 97 Y CA -0.621 57.489 58.100 0.017 0.000 1.044 97 Y CB 2.236 40.705 38.460 0.014 0.000 1.245 97 Y HN 0.703 nan 8.280 nan 0.000 0.461 98 K N 1.221 121.735 120.400 0.190 0.000 2.156 98 K HA 0.475 4.796 4.320 0.000 0.000 0.271 98 K C -1.076 175.612 176.600 0.147 0.000 0.995 98 K CA -0.348 56.015 56.287 0.127 0.000 0.890 98 K CB 0.857 33.407 32.500 0.083 0.000 1.073 98 K HN 0.703 nan 8.250 nan 0.000 0.454 99 T N 3.165 117.793 114.554 0.123 0.000 2.756 99 T HA 0.235 4.585 4.350 0.000 0.000 0.290 99 T C -0.959 173.787 174.700 0.076 0.000 0.985 99 T CA -0.411 61.764 62.100 0.125 0.000 0.955 99 T CB 1.220 70.179 68.868 0.152 0.000 0.930 99 T HN 0.532 nan 8.240 nan 0.000 0.451 100 T N 3.830 118.421 114.554 0.062 0.000 2.892 100 T HA 0.347 4.698 4.350 0.000 0.000 0.311 100 T C -0.266 174.446 174.700 0.019 0.000 1.033 100 T CA -0.725 61.397 62.100 0.037 0.000 0.991 100 T CB 1.399 70.291 68.868 0.039 0.000 0.981 100 T HN 0.462 nan 8.240 nan 0.000 0.457 101 Q N 2.541 122.342 119.800 0.001 0.000 2.259 101 Q HA 0.732 5.072 4.340 0.000 0.000 0.249 101 Q C -0.836 175.167 176.000 0.004 0.000 0.914 101 Q CA -0.256 55.542 55.803 -0.009 0.000 0.904 101 Q CB 0.892 29.607 28.738 -0.038 0.000 1.213 101 Q HN 0.870 nan 8.270 nan 0.000 0.428 102 A N 3.594 126.420 122.820 0.010 0.000 2.610 102 A HA 0.678 4.998 4.320 0.000 0.000 0.291 102 A C -1.598 175.993 177.584 0.012 0.000 1.086 102 A CA -0.983 51.061 52.037 0.013 0.000 0.677 102 A CB 1.460 20.474 19.000 0.022 0.000 1.278 102 A HN 0.812 nan 8.150 nan 0.000 0.414 103 N N 0.903 119.606 118.700 0.005 0.000 2.569 103 N HA 0.540 5.280 4.740 0.000 0.000 0.254 103 N C -0.930 174.561 175.510 -0.033 0.000 1.004 103 N CA -0.512 52.531 53.050 -0.012 0.000 0.904 103 N CB 1.408 39.885 38.487 -0.017 0.000 1.165 103 N HN 0.502 nan 8.380 nan 0.000 0.513 104 K N 0.572 120.951 120.400 -0.035 0.000 2.466 104 K HA 0.389 4.709 4.320 0.000 0.000 0.277 104 K C -0.943 175.608 176.600 -0.083 0.000 1.039 104 K CA -0.832 55.424 56.287 -0.051 0.000 0.904 104 K CB 0.959 33.493 32.500 0.057 0.000 1.506 104 K HN 0.455 nan 8.250 nan 0.000 0.441 105 H N 0.652 119.751 119.070 0.049 0.000 2.652 105 H HA 0.293 4.849 4.556 0.001 0.000 0.349 105 H C 0.294 175.639 175.328 0.028 0.000 1.099 105 H CA -0.242 55.829 56.048 0.039 0.000 1.417 105 H CB 0.337 30.117 29.762 0.030 0.000 1.457 105 H HN 0.408 nan 8.280 nan 0.000 0.568 106 I N 0.082 120.722 120.570 0.116 0.000 2.607 106 I HA 0.549 4.720 4.170 0.000 0.000 0.305 106 I C -0.738 175.299 176.117 -0.133 0.000 0.995 106 I CA -0.879 60.413 61.300 -0.012 0.000 1.148 106 I CB 1.657 39.701 38.000 0.073 0.000 1.323 106 I HN 0.406 nan 8.210 nan 0.000 0.461 107 I N 5.681 126.035 120.570 -0.360 0.000 2.447 107 I HA 0.475 4.645 4.170 0.000 0.000 0.287 107 I C -0.499 175.374 176.117 -0.408 0.000 1.023 107 I CA -0.896 60.234 61.300 -0.283 0.000 1.083 107 I CB 1.964 39.836 38.000 -0.214 0.000 1.245 107 I HN 0.562 nan 8.210 nan 0.000 0.434 108 V N 2.643 122.425 119.914 -0.220 0.000 2.914 108 V HA 0.931 5.052 4.120 0.000 0.000 0.314 108 V C -0.096 175.957 176.094 -0.069 0.000 1.084 108 V CA -0.741 61.459 62.300 -0.167 0.000 0.963 108 V CB 1.762 33.484 31.823 -0.169 0.000 1.025 108 V HN 0.734 nan 8.190 nan 0.000 0.432 109 A N 1.773 124.573 122.820 -0.034 0.000 2.301 109 A HA 0.780 5.100 4.320 0.000 0.000 0.312 109 A C -0.116 177.389 177.584 -0.132 0.000 1.182 109 A CA -0.325 51.716 52.037 0.007 0.000 0.826 109 A CB 0.462 19.539 19.000 0.129 0.000 1.134 109 A HN 1.163 nan 8.150 nan 0.000 0.501 110 c N 1.351 119.839 118.600 -0.188 0.000 2.614 110 c HA 0.916 5.486 4.570 0.000 0.000 0.320 110 c C -0.132 173.620 174.090 -0.563 0.000 1.200 110 c CA -0.401 55.580 56.329 -0.579 0.000 1.700 110 c CB 1.066 42.918 42.510 -1.097 0.000 2.275 110 c HN 1.030 nan 8.230 nan 0.000 0.492 111 E N 0.710 120.591 120.200 -0.530 0.000 2.409 111 E HA 0.591 4.941 4.350 0.000 0.000 0.280 111 E C -0.361 176.230 176.600 -0.016 0.000 1.079 111 E CA -0.174 56.158 56.400 -0.113 0.000 0.840 111 E CB 1.145 30.833 29.700 -0.020 0.000 1.309 111 E HN 1.703 nan 8.360 nan 0.000 0.447 112 G N 1.127 110.009 108.800 0.137 0.000 2.685 112 G HA2 -0.174 3.786 3.960 0.000 0.000 0.387 112 G HA3 -0.174 3.786 3.960 0.000 0.000 0.387 112 G C -1.139 173.839 174.900 0.129 0.000 1.324 112 G CA -0.270 44.886 45.100 0.092 0.000 0.878 112 G HN 0.895 nan 8.290 nan 0.000 0.527 113 N N 0.851 119.588 118.700 0.063 0.000 2.549 113 N HA 0.527 5.267 4.740 0.000 0.000 0.281 113 N C -1.782 173.742 175.510 0.023 0.000 1.084 113 N CA -1.028 52.050 53.050 0.047 0.000 0.862 113 N CB 1.328 39.831 38.487 0.026 0.000 1.333 113 N HN 0.739 nan 8.380 nan 0.000 0.523 114 P HA -0.036 nan 4.420 nan 0.000 0.268 114 P C -1.132 176.206 177.300 0.063 0.000 1.208 114 P CA 0.033 63.151 63.100 0.031 0.000 0.777 114 P CB 0.645 32.348 31.700 0.004 0.000 0.875 115 Y N 2.822 123.070 120.300 -0.087 0.000 2.613 115 Y HA 0.308 4.858 4.550 -0.001 0.000 0.354 115 Y C 0.278 176.084 175.900 -0.156 0.000 1.063 115 Y CA -0.413 57.617 58.100 -0.115 0.000 1.384 115 Y CB -0.378 38.004 38.460 -0.130 0.000 1.199 115 Y HN 0.248 nan 8.280 nan 0.000 0.517 116 V N 3.814 123.551 119.914 -0.296 0.000 3.126 116 V HA 0.759 4.880 4.120 0.000 0.000 0.314 116 V C -2.904 172.896 176.094 -0.490 0.000 1.138 116 V CA -3.452 58.642 62.300 -0.343 0.000 1.034 116 V CB 1.953 33.649 31.823 -0.212 0.000 1.075 116 V HN 0.424 nan 8.190 nan 0.000 0.442 117 P HA 0.287 nan 4.420 nan 0.000 0.271 117 P C 0.424 177.248 177.300 -0.793 0.000 1.220 117 P CA 0.281 62.853 63.100 -0.880 0.000 0.768 117 P CB 0.992 31.785 31.700 -1.512 0.000 0.848 118 V N -0.187 119.415 119.914 -0.520 0.000 3.451 118 V HA 0.368 4.488 4.120 0.000 0.000 0.288 118 V C 0.037 175.924 176.094 -0.345 0.000 1.502 118 V CA 0.497 62.579 62.300 -0.363 0.000 1.026 118 V CB -0.442 31.129 31.823 -0.420 0.000 0.840 118 V HN 0.450 nan 8.190 nan 0.000 0.437 119 H N -0.189 118.995 119.070 0.188 0.000 3.038 119 H HA 0.482 5.039 4.556 0.002 0.000 0.362 119 H C -1.978 173.538 175.328 0.313 0.000 1.167 119 H CA -0.845 55.385 56.048 0.304 0.000 1.197 119 H CB 2.286 32.127 29.762 0.131 0.000 1.840 119 H HN 0.230 nan 8.280 nan 0.000 0.540 120 F N 2.148 122.225 119.950 0.211 0.000 2.361 120 F HA 0.149 4.676 4.527 0.000 0.000 0.364 120 F C 0.926 176.716 175.800 -0.016 0.000 1.120 120 F CA -0.335 57.638 58.000 -0.045 0.000 1.102 120 F CB 0.691 39.258 39.000 -0.721 0.000 1.183 120 F HN 0.551 nan 8.300 nan 0.000 0.476 121 D N 3.681 123.919 120.400 -0.271 0.000 2.201 121 D HA 0.358 4.999 4.640 0.000 0.000 0.209 121 D C -0.006 176.233 176.300 -0.103 0.000 0.961 121 D CA 1.347 55.268 54.000 -0.130 0.000 0.861 121 D CB 0.427 41.145 40.800 -0.137 0.000 0.997 121 D HN 0.633 nan 8.370 nan 0.000 0.486 122 A N -1.306 121.325 122.820 -0.316 0.000 2.415 122 A HA 0.538 4.858 4.320 0.000 0.000 0.294 122 A C -1.350 176.168 177.584 -0.111 0.000 1.019 122 A CA -0.196 51.812 52.037 -0.049 0.000 0.603 122 A CB 0.380 19.372 19.000 -0.012 0.000 1.382 122 A HN 0.229 nan 8.150 nan 0.000 0.483 123 S N -0.719 115.049 115.700 0.113 0.000 2.568 123 S HA 0.899 5.370 4.470 0.000 0.000 0.293 123 S C -0.716 173.944 174.600 0.099 0.000 1.089 123 S CA -0.345 57.935 58.200 0.134 0.000 0.945 123 S CB 1.513 64.862 63.200 0.248 0.000 1.077 123 S HN 1.737 nan 8.310 nan 0.000 0.485 124 V N 0.000 119.987 119.914 0.121 0.000 2.409 124 V HA 0.000 4.120 4.120 0.000 0.000 0.244 124 V CA 0.000 62.373 62.300 0.122 0.000 1.235 124 V CB 0.000 31.867 31.823 0.073 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556