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 1w4q_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 0.000 176.605 176.600 0.009 0.000 0.988 1 K CA 0.000 56.292 56.287 0.009 0.000 0.838 1 K CB 0.000 32.505 32.500 0.008 0.000 1.064 2 E N 2.703 122.909 120.200 0.009 0.000 2.529 2 E HA 0.007 4.353 4.350 -0.007 0.000 0.259 2 E C -0.150 176.456 176.600 0.010 0.000 0.966 2 E CA 0.543 56.949 56.400 0.009 0.000 0.937 2 E CB 0.652 30.357 29.700 0.008 0.000 0.923 2 E HN 0.352 nan 8.360 nan 0.000 0.468 3 T N 1.459 116.020 114.554 0.010 0.000 2.860 3 T HA 0.296 4.641 4.350 -0.007 0.000 0.299 3 T C 1.176 175.879 174.700 0.005 0.000 1.045 3 T CA -0.200 61.904 62.100 0.007 0.000 1.071 3 T CB 1.545 70.418 68.868 0.007 0.000 0.985 3 T HN 0.522 nan 8.240 nan 0.000 0.537 4 A N 1.628 124.441 122.820 -0.012 0.000 1.933 4 A HA 0.208 4.524 4.320 -0.007 0.000 0.218 4 A C 2.648 180.225 177.584 -0.013 0.000 1.175 4 A CA 1.642 53.655 52.037 -0.040 0.000 0.628 4 A CB -1.479 17.461 19.000 -0.100 0.000 0.814 4 A HN 1.243 nan 8.150 nan 0.000 0.444 5 A N -0.106 122.707 122.820 -0.011 0.000 1.902 5 A HA 0.170 4.486 4.320 -0.007 0.000 0.217 5 A C 2.486 180.129 177.584 0.097 0.000 1.181 5 A CA 2.021 54.069 52.037 0.018 0.000 0.623 5 A CB -0.952 18.039 19.000 -0.014 0.000 0.818 5 A HN 1.028 nan 8.150 nan 0.000 0.443 6 A N -0.266 122.590 122.820 0.060 0.000 1.930 6 A HA -0.133 4.183 4.320 -0.007 0.000 0.217 6 A C 2.118 179.738 177.584 0.060 0.000 1.175 6 A CA 1.913 53.986 52.037 0.060 0.000 0.627 6 A CB -0.414 18.605 19.000 0.032 0.000 0.815 6 A HN 0.564 nan 8.150 nan 0.000 0.443 7 K N -1.425 119.006 120.400 0.051 0.000 2.097 7 K HA -0.144 4.171 4.320 -0.007 0.000 0.205 7 K C 1.764 178.381 176.600 0.028 0.000 1.050 7 K CA 1.513 57.814 56.287 0.022 0.000 0.938 7 K CB -0.328 32.184 32.500 0.019 0.000 0.718 7 K HN 0.404 nan 8.250 nan 0.000 0.442 8 F N 2.179 122.122 119.950 -0.013 0.000 2.134 8 F HA -0.150 4.373 4.527 -0.006 0.000 0.299 8 F C 1.813 177.650 175.800 0.060 0.000 1.097 8 F CA 1.694 59.737 58.000 0.072 0.000 1.264 8 F CB 0.026 39.066 39.000 0.068 0.000 1.001 8 F HN 0.116 nan 8.300 nan 0.000 0.479 9 E N -0.109 120.186 120.200 0.159 0.000 2.106 9 E HA -0.244 4.102 4.350 -0.007 0.000 0.192 9 E C 2.310 178.885 176.600 -0.041 0.000 0.984 9 E CA 1.037 57.480 56.400 0.072 0.000 0.806 9 E CB -0.265 29.516 29.700 0.136 0.000 0.750 9 E HN 0.410 nan 8.360 nan 0.000 0.458 10 R N 1.001 121.469 120.500 -0.053 0.000 2.075 10 R HA -0.150 4.185 4.340 -0.007 0.000 0.232 10 R C 2.092 178.314 176.300 -0.130 0.000 1.126 10 R CA 1.473 57.537 56.100 -0.061 0.000 0.963 10 R CB 0.111 30.381 30.300 -0.050 0.000 0.858 10 R HN 0.171 nan 8.270 nan 0.000 0.435 11 Q N -1.503 118.083 119.800 -0.355 0.000 2.212 11 Q HA -0.048 4.288 4.340 -0.007 0.000 0.199 11 Q C 0.769 176.122 176.000 -1.079 0.000 0.950 11 Q CA 0.773 56.146 55.803 -0.716 0.000 0.863 11 Q CB 0.513 28.634 28.738 -1.029 0.000 0.944 11 Q HN 0.567 nan 8.270 nan 0.000 0.465 12 H N -1.849 116.903 119.070 -0.531 0.000 3.233 12 H HA 0.280 4.832 4.556 -0.007 0.000 0.263 12 H C -0.091 175.076 175.328 -0.269 0.000 1.168 12 H CA 0.010 55.677 56.048 -0.636 0.000 1.159 12 H CB 0.903 30.096 29.762 -0.950 0.000 1.593 12 H HN 0.084 nan 8.280 nan 0.000 0.580 13 M N 1.322 120.925 119.600 0.004 0.000 2.227 13 M HA 0.250 4.725 4.480 -0.007 0.000 0.335 13 M C -0.695 175.711 176.300 0.176 0.000 1.053 13 M CA -0.328 55.037 55.300 0.109 0.000 0.973 13 M CB 1.941 34.602 32.600 0.102 0.000 1.623 13 M HN -0.014 nan 8.290 nan 0.000 0.434 14 D N 1.088 121.605 120.400 0.194 0.000 2.668 14 D HA 0.262 4.898 4.640 -0.007 0.000 0.247 14 D C -0.227 176.223 176.300 0.251 0.000 1.268 14 D CA -0.006 54.109 54.000 0.192 0.000 0.842 14 D CB 0.785 41.703 40.800 0.197 0.000 1.399 14 D HN 0.405 nan 8.370 nan 0.000 0.530 15 S N 0.075 115.869 115.700 0.156 0.000 2.660 15 S HA -0.043 4.422 4.470 -0.007 0.000 0.223 15 S C 1.817 176.466 174.600 0.082 0.000 0.963 15 S CA 0.480 58.759 58.200 0.132 0.000 0.932 15 S CB -0.166 63.091 63.200 0.095 0.000 0.775 15 S HN 0.632 nan 8.310 nan 0.000 0.531 16 S N 2.951 118.689 115.700 0.064 0.000 2.438 16 S HA -0.160 4.306 4.470 -0.007 0.000 0.288 16 S C 1.454 176.035 174.600 -0.031 0.000 1.264 16 S CA 1.330 59.533 58.200 0.006 0.000 2.096 16 S CB -1.472 61.722 63.200 -0.010 0.000 0.979 16 S HN 0.589 nan 8.310 nan 0.000 0.376 17 T N -0.768 113.727 114.554 -0.098 0.000 2.924 17 T HA 0.512 4.858 4.350 -0.007 0.000 0.301 17 T C 1.546 176.150 174.700 -0.159 0.000 1.120 17 T CA 0.041 62.069 62.100 -0.120 0.000 0.940 17 T CB 0.440 69.222 68.868 -0.144 0.000 1.591 17 T HN 0.718 nan 8.240 nan 0.000 0.578 18 S N -0.273 115.336 115.700 -0.151 0.000 2.421 18 S HA 0.505 4.971 4.470 -0.007 0.000 0.224 18 S C 0.733 175.195 174.600 -0.229 0.000 1.035 18 S CA -0.002 58.121 58.200 -0.128 0.000 0.953 18 S CB -0.497 62.658 63.200 -0.073 0.000 0.810 18 S HN 1.383 nan 8.310 nan 0.000 0.497 19 A N 0.226 122.864 122.820 -0.303 0.000 2.594 19 A HA 0.769 5.084 4.320 -0.007 0.000 0.296 19 A C -0.614 176.739 177.584 -0.384 0.000 1.061 19 A CA -0.461 51.356 52.037 -0.367 0.000 0.689 19 A CB 0.552 19.442 19.000 -0.182 0.000 1.280 19 A HN 0.942 nan 8.150 nan 0.000 0.406 20 A N 0.718 123.236 122.820 -0.503 0.000 2.488 20 A HA 0.529 4.845 4.320 -0.007 0.000 0.249 20 A C 0.711 178.169 177.584 -0.210 0.000 1.083 20 A CA 0.426 52.195 52.037 -0.446 0.000 0.768 20 A CB -0.163 18.390 19.000 -0.745 0.000 1.017 20 A HN 1.292 nan 8.150 nan 0.000 0.496 21 S N 1.253 116.876 115.700 -0.128 0.000 2.602 21 S HA 0.361 4.826 4.470 -0.007 0.000 0.246 21 S C 0.002 174.583 174.600 -0.031 0.000 1.009 21 S CA 0.297 58.455 58.200 -0.070 0.000 1.052 21 S CB -0.755 62.411 63.200 -0.058 0.000 0.778 21 S HN 1.164 nan 8.310 nan 0.000 0.455 22 S N -0.242 115.449 115.700 -0.014 0.000 2.542 22 S HA 0.263 4.729 4.470 -0.007 0.000 0.276 22 S C 0.450 175.086 174.600 0.061 0.000 1.148 22 S CA -0.558 57.657 58.200 0.026 0.000 0.886 22 S CB 1.167 64.391 63.200 0.039 0.000 1.109 22 S HN 0.152 nan 8.310 nan 0.000 0.458 23 S N 0.847 116.582 115.700 0.058 0.000 2.607 23 S HA -0.004 4.462 4.470 -0.007 0.000 0.224 23 S C 1.037 175.698 174.600 0.102 0.000 0.969 23 S CA 0.624 58.871 58.200 0.078 0.000 0.927 23 S CB -0.572 62.663 63.200 0.057 0.000 0.772 23 S HN 0.757 nan 8.310 nan 0.000 0.533 24 N N 0.198 118.955 118.700 0.094 0.000 2.336 24 N HA -0.015 4.721 4.740 -0.007 0.000 0.189 24 N C 1.049 176.611 175.510 0.086 0.000 1.113 24 N CA -0.065 53.033 53.050 0.080 0.000 0.858 24 N CB -0.250 38.266 38.487 0.048 0.000 0.970 24 N HN 0.531 nan 8.380 nan 0.000 0.471 25 Y N 1.328 121.621 120.300 -0.012 0.000 2.069 25 Y HA -0.333 4.212 4.550 -0.007 0.000 0.278 25 Y C 2.450 178.313 175.900 -0.060 0.000 1.175 25 Y CA 1.916 59.987 58.100 -0.048 0.000 1.134 25 Y CB -0.705 37.729 38.460 -0.044 0.000 0.965 25 Y HN 0.126 nan 8.280 nan 0.000 0.498 26 c N 0.879 119.458 118.600 -0.033 0.000 2.429 26 c HA -0.184 4.381 4.570 -0.007 0.000 0.277 26 c C 2.543 176.530 174.090 -0.171 0.000 1.262 26 c CA 1.278 57.518 56.329 -0.148 0.000 1.733 26 c CB -1.397 41.147 42.510 0.057 0.000 2.010 26 c HN 0.648 nan 8.230 nan 0.000 0.483 27 N N 1.148 119.853 118.700 0.009 0.000 2.149 27 N HA -0.168 4.567 4.740 -0.007 0.000 0.188 27 N C 1.824 177.314 175.510 -0.034 0.000 1.019 27 N CA 1.939 55.038 53.050 0.081 0.000 0.857 27 N CB -0.596 37.954 38.487 0.106 0.000 0.997 27 N HN 0.772 nan 8.380 nan 0.000 0.426 28 Q N 0.075 119.808 119.800 -0.112 0.000 2.096 28 Q HA 0.090 4.425 4.340 -0.007 0.000 0.197 28 Q C 1.810 177.671 176.000 -0.232 0.000 0.964 28 Q CA 1.147 56.866 55.803 -0.140 0.000 0.838 28 Q CB -0.320 28.341 28.738 -0.127 0.000 0.906 28 Q HN 0.096 nan 8.270 nan 0.000 0.444 29 M N -0.275 119.074 119.600 -0.418 0.000 2.099 29 M HA -0.007 4.469 4.480 -0.007 0.000 0.262 29 M C 1.949 178.092 176.300 -0.261 0.000 1.067 29 M CA 1.305 56.286 55.300 -0.532 0.000 1.124 29 M CB -0.717 31.201 32.600 -1.137 0.000 1.353 29 M HN 0.359 nan 8.290 nan 0.000 0.410 30 M N -0.128 119.331 119.600 -0.233 0.000 2.202 30 M HA -0.191 4.285 4.480 -0.007 0.000 0.262 30 M C 2.042 178.294 176.300 -0.080 0.000 1.063 30 M CA 1.490 56.675 55.300 -0.191 0.000 1.097 30 M CB -1.265 31.014 32.600 -0.535 0.000 1.382 30 M HN 0.295 nan 8.290 nan 0.000 0.413 31 K N 0.328 120.689 120.400 -0.064 0.000 2.021 31 K HA -0.091 4.225 4.320 -0.007 0.000 0.205 31 K C 2.153 178.732 176.600 -0.035 0.000 1.047 31 K CA 1.642 57.918 56.287 -0.017 0.000 0.943 31 K CB 0.036 32.532 32.500 -0.006 0.000 0.725 31 K HN 0.320 nan 8.250 nan 0.000 0.439 32 S N 0.538 116.194 115.700 -0.072 0.000 2.399 32 S HA -0.056 4.410 4.470 -0.007 0.000 0.231 32 S C 1.664 176.231 174.600 -0.056 0.000 1.022 32 S CA 0.538 58.696 58.200 -0.070 0.000 0.983 32 S CB -0.202 62.935 63.200 -0.105 0.000 0.803 32 S HN 0.227 nan 8.310 nan 0.000 0.480 33 R N 1.870 122.338 120.500 -0.054 0.000 2.335 33 R HA 0.237 4.573 4.340 -0.007 0.000 0.223 33 R C -0.112 176.173 176.300 -0.024 0.000 0.940 33 R CA 0.018 56.103 56.100 -0.024 0.000 1.086 33 R CB -1.300 29.023 30.300 0.037 0.000 1.073 33 R HN 0.497 nan 8.270 nan 0.000 0.504 34 N N 0.602 119.290 118.700 -0.019 0.000 2.758 34 N HA -0.183 4.553 4.740 -0.007 0.000 0.248 34 N C 0.029 175.535 175.510 -0.007 0.000 1.076 34 N CA 0.582 53.628 53.050 -0.006 0.000 0.696 34 N CB -1.473 37.010 38.487 -0.008 0.000 0.979 34 N HN 0.304 nan 8.380 nan 0.000 0.550 35 L N -0.534 120.684 121.223 -0.008 0.000 2.769 35 L HA 0.161 4.496 4.340 -0.007 0.000 0.240 35 L C 1.429 178.328 176.870 0.048 0.000 1.163 35 L CA 0.762 55.595 54.840 -0.012 0.000 0.962 35 L CB 0.233 42.253 42.059 -0.065 0.000 1.258 35 L HN 0.297 nan 8.230 nan 0.000 0.513 36 T N -5.774 108.830 114.554 0.084 0.000 3.332 36 T HA 0.096 4.442 4.350 -0.007 0.000 0.304 36 T C 1.196 176.017 174.700 0.201 0.000 0.971 36 T CA -0.351 61.850 62.100 0.167 0.000 0.954 36 T CB 0.572 69.570 68.868 0.216 0.000 1.175 36 T HN -0.095 nan 8.240 nan 0.000 0.519 37 K N 2.704 123.172 120.400 0.114 0.000 1.965 37 K HA -0.103 4.213 4.320 -0.007 0.000 0.218 37 K C 1.427 178.104 176.600 0.128 0.000 1.048 37 K CA 2.317 58.675 56.287 0.119 0.000 0.960 37 K CB -0.540 31.991 32.500 0.052 0.000 0.732 37 K HN 0.281 nan 8.250 nan 0.000 0.444 38 D N -0.279 120.095 120.400 -0.043 0.000 2.327 38 D HA -0.005 4.631 4.640 -0.007 0.000 0.205 38 D C 0.447 176.357 176.300 -0.651 0.000 0.989 38 D CA 0.362 54.225 54.000 -0.227 0.000 0.873 38 D CB 0.383 41.102 40.800 -0.134 0.000 0.955 38 D HN 0.250 nan 8.370 nan 0.000 0.515 39 R N -0.082 120.152 120.500 -0.442 0.000 2.733 39 R HA 0.251 4.587 4.340 -0.007 0.000 0.272 39 R C -1.749 174.499 176.300 -0.087 0.000 1.029 39 R CA -0.617 55.218 56.100 -0.442 0.000 0.888 39 R CB 0.183 30.326 30.300 -0.261 0.000 1.251 39 R HN -0.154 nan 8.270 nan 0.000 0.464 40 c N 1.913 120.522 118.600 0.015 0.000 2.349 40 c HA 0.370 4.936 4.570 -0.007 0.000 0.348 40 c C 0.655 174.821 174.090 0.126 0.000 1.223 40 c CA -0.511 55.900 56.329 0.136 0.000 1.746 40 c CB -0.599 41.962 42.510 0.085 0.000 2.360 40 c HN 0.676 nan 8.230 nan 0.000 0.533 41 K N 4.693 125.192 120.400 0.166 0.000 2.419 41 K HA 0.059 4.375 4.320 -0.007 0.000 0.282 41 K C -1.513 175.211 176.600 0.207 0.000 1.056 41 K CA -0.727 55.629 56.287 0.115 0.000 1.035 41 K CB 0.693 33.221 32.500 0.046 0.000 0.921 41 K HN 0.367 nan 8.250 nan 0.000 0.472 42 P HA -0.172 nan 4.420 nan 0.000 0.214 42 P C -0.547 176.851 177.300 0.163 0.000 1.163 42 P CA 0.808 63.982 63.100 0.122 0.000 0.883 42 P CB 0.276 32.011 31.700 0.058 0.000 0.788 43 V N -0.768 119.207 119.914 0.101 0.000 2.577 43 V HA 0.510 4.626 4.120 -0.007 0.000 0.303 43 V C -0.690 175.394 176.094 -0.017 0.000 1.042 43 V CA -0.572 61.765 62.300 0.061 0.000 0.872 43 V CB 1.675 33.526 31.823 0.046 0.000 0.998 43 V HN -0.035 nan 8.190 nan 0.000 0.423 44 N N 1.585 120.224 118.700 -0.103 0.000 2.406 44 N HA 0.575 5.311 4.740 -0.007 0.000 0.283 44 N C -1.098 174.165 175.510 -0.412 0.000 1.074 44 N CA -0.233 52.655 53.050 -0.271 0.000 0.916 44 N CB 2.324 40.574 38.487 -0.396 0.000 1.639 44 N HN 0.637 nan 8.380 nan 0.000 0.485 45 T N 2.649 116.858 114.554 -0.575 0.000 2.824 45 T HA 0.517 4.862 4.350 -0.007 0.000 0.280 45 T C -0.972 173.285 174.700 -0.737 0.000 0.995 45 T CA -0.138 61.561 62.100 -0.669 0.000 1.009 45 T CB 0.291 68.508 68.868 -1.085 0.000 0.955 45 T HN 0.239 nan 8.240 nan 0.000 0.452 46 F N 1.741 121.531 119.950 -0.266 0.000 2.458 46 F HA 0.526 5.049 4.527 -0.008 0.000 0.336 46 F C 0.035 175.575 175.800 -0.433 0.000 1.114 46 F CA -1.021 56.832 58.000 -0.245 0.000 0.987 46 F CB 1.420 40.391 39.000 -0.047 0.000 1.130 46 F HN 0.188 nan 8.300 nan 0.000 0.458 47 V N 3.739 123.568 119.914 -0.142 0.000 2.439 47 V HA 0.218 4.334 4.120 -0.007 0.000 0.282 47 V C -0.036 175.959 176.094 -0.165 0.000 1.039 47 V CA -0.748 61.458 62.300 -0.157 0.000 0.913 47 V CB 0.935 32.801 31.823 0.072 0.000 0.983 47 V HN 0.627 nan 8.190 nan 0.000 0.460 48 H N 3.406 122.533 119.070 0.095 0.000 2.499 48 H HA 0.495 5.046 4.556 -0.008 0.000 0.262 48 H C -0.130 175.228 175.328 0.052 0.000 1.363 48 H CA -0.276 55.807 56.048 0.058 0.000 1.072 48 H CB 0.226 29.995 29.762 0.012 0.000 1.602 48 H HN 0.612 nan 8.280 nan 0.000 0.526 49 E N 0.643 120.928 120.200 0.142 0.000 2.378 49 E HA 0.242 4.587 4.350 -0.007 0.000 0.265 49 E C 0.090 176.750 176.600 0.101 0.000 0.932 49 E CA -0.771 55.694 56.400 0.107 0.000 0.795 49 E CB 1.984 31.738 29.700 0.091 0.000 1.296 49 E HN 0.307 nan 8.360 nan 0.000 0.438 50 S N 0.181 115.929 115.700 0.080 0.000 2.573 50 S HA -0.009 4.457 4.470 -0.007 0.000 0.277 50 S C 1.203 175.851 174.600 0.082 0.000 1.346 50 S CA -0.475 57.768 58.200 0.072 0.000 1.034 50 S CB 0.505 63.738 63.200 0.054 0.000 0.879 50 S HN 0.527 nan 8.310 nan 0.000 0.528 51 L N 2.571 123.843 121.223 0.082 0.000 2.079 51 L HA 0.024 4.359 4.340 -0.007 0.000 0.210 51 L C 2.564 179.473 176.870 0.064 0.000 1.081 51 L CA 2.327 57.222 54.840 0.092 0.000 0.752 51 L CB -1.618 40.492 42.059 0.084 0.000 0.896 51 L HN 0.959 nan 8.230 nan 0.000 0.433 52 A N -0.757 122.091 122.820 0.047 0.000 1.883 52 A HA -0.246 4.070 4.320 -0.007 0.000 0.217 52 A C 2.022 179.621 177.584 0.025 0.000 1.186 52 A CA 2.022 54.077 52.037 0.030 0.000 0.624 52 A CB -0.891 18.125 19.000 0.027 0.000 0.822 52 A HN 0.511 nan 8.150 nan 0.000 0.444 53 D N -0.568 119.855 120.400 0.038 0.000 2.144 53 D HA -0.077 4.559 4.640 -0.007 0.000 0.200 53 D C 2.031 178.349 176.300 0.030 0.000 0.978 53 D CA 1.286 55.308 54.000 0.036 0.000 0.833 53 D CB -0.291 40.538 40.800 0.049 0.000 0.961 53 D HN 0.213 nan 8.370 nan 0.000 0.470 54 V N 0.586 120.531 119.914 0.053 0.000 2.358 54 V HA -0.217 3.899 4.120 -0.007 0.000 0.246 54 V C 2.342 178.426 176.094 -0.018 0.000 1.047 54 V CA 1.473 63.810 62.300 0.061 0.000 1.035 54 V CB -0.480 31.440 31.823 0.163 0.000 0.658 54 V HN 0.194 nan 8.190 nan 0.000 0.452 55 Q N -0.105 119.679 119.800 -0.026 0.000 2.170 55 Q HA -0.117 4.219 4.340 -0.007 0.000 0.203 55 Q C 2.300 178.233 176.000 -0.110 0.000 0.976 55 Q CA 1.505 57.253 55.803 -0.091 0.000 0.858 55 Q CB -0.368 28.337 28.738 -0.055 0.000 0.907 55 Q HN 0.675 nan 8.270 nan 0.000 0.433 56 A N 0.241 123.020 122.820 -0.069 0.000 2.121 56 A HA -0.081 4.234 4.320 -0.007 0.000 0.218 56 A C 2.163 179.672 177.584 -0.125 0.000 1.154 56 A CA 0.727 52.719 52.037 -0.073 0.000 0.679 56 A CB -0.313 18.670 19.000 -0.028 0.000 0.795 56 A HN 0.204 nan 8.150 nan 0.000 0.458 57 V N -0.956 118.875 119.914 -0.138 0.000 2.594 57 V HA -0.297 3.819 4.120 -0.007 0.000 0.253 57 V C 2.269 178.206 176.094 -0.262 0.000 1.069 57 V CA 1.775 63.971 62.300 -0.173 0.000 1.082 57 V CB -1.123 30.628 31.823 -0.120 0.000 0.680 57 V HN 0.712 nan 8.190 nan 0.000 0.469 58 c N -0.192 118.189 118.600 -0.366 0.000 2.466 58 c HA -0.019 4.547 4.570 -0.007 0.000 0.283 58 c C 2.344 176.031 174.090 -0.672 0.000 1.472 58 c CA 0.928 56.833 56.329 -0.707 0.000 1.765 58 c CB -1.395 40.751 42.510 -0.607 0.000 1.724 58 c HN 0.541 nan 8.230 nan 0.000 0.560 59 S N -0.582 114.919 115.700 -0.331 0.000 2.593 59 S HA 0.137 4.603 4.470 -0.007 0.000 0.236 59 S C 0.753 175.285 174.600 -0.112 0.000 0.991 59 S CA -0.122 57.977 58.200 -0.168 0.000 0.963 59 S CB 0.271 63.425 63.200 -0.076 0.000 0.865 59 S HN 0.685 nan 8.310 nan 0.000 0.488 60 Q N 1.186 120.861 119.800 -0.208 0.000 3.071 60 Q HA 0.358 4.694 4.340 -0.007 0.000 0.204 60 Q C 0.001 175.919 176.000 -0.137 0.000 1.165 60 Q CA -0.703 54.804 55.803 -0.494 0.000 0.372 60 Q CB 0.297 28.409 28.738 -1.044 0.000 5.650 60 Q HN 0.037 nan 8.270 nan 0.000 0.309 61 K N 2.455 122.703 120.400 -0.252 0.000 2.363 61 K HA 0.020 4.336 4.320 -0.007 0.000 0.289 61 K C -0.616 175.979 176.600 -0.008 0.000 1.063 61 K CA 0.104 56.423 56.287 0.053 0.000 0.967 61 K CB -0.043 32.513 32.500 0.094 0.000 0.987 61 K HN 0.384 nan 8.250 nan 0.000 0.473 62 N N 3.873 122.539 118.700 -0.057 0.000 2.475 62 N HA 0.096 4.832 4.740 -0.007 0.000 0.267 62 N C -0.693 174.648 175.510 -0.282 0.000 1.169 62 N CA -0.401 52.403 53.050 -0.411 0.000 0.947 62 N CB 0.714 39.047 38.487 -0.257 0.000 1.061 62 N HN 0.355 nan 8.380 nan 0.000 0.466 63 V N 0.389 120.094 119.914 -0.349 0.000 3.181 63 V HA 0.824 4.940 4.120 -0.007 0.000 0.308 63 V C -0.286 175.686 176.094 -0.204 0.000 1.214 63 V CA -1.144 61.032 62.300 -0.207 0.000 1.053 63 V CB 0.960 32.691 31.823 -0.153 0.000 1.069 63 V HN 0.680 nan 8.190 nan 0.000 0.441 64 A N 0.541 123.280 122.820 -0.134 0.000 2.351 64 A HA 0.667 4.983 4.320 -0.007 0.000 0.257 64 A C 0.350 177.871 177.584 -0.104 0.000 1.087 64 A CA -0.045 51.926 52.037 -0.109 0.000 0.798 64 A CB 0.106 19.060 19.000 -0.076 0.000 1.033 64 A HN 1.232 nan 8.150 nan 0.000 0.488 65 c N 0.890 119.436 118.600 -0.090 0.000 2.345 65 c HA 0.383 4.949 4.570 -0.007 0.000 0.369 65 c C 2.261 176.311 174.090 -0.067 0.000 1.273 65 c CA -0.358 55.921 56.329 -0.082 0.000 2.310 65 c CB 1.231 43.695 42.510 -0.076 0.000 2.219 65 c HN 1.018 nan 8.230 nan 0.000 0.587 66 K N 1.418 121.780 120.400 -0.063 0.000 2.209 66 K HA -0.154 4.162 4.320 -0.007 0.000 0.204 66 K C 0.808 177.379 176.600 -0.048 0.000 1.048 66 K CA 2.146 58.403 56.287 -0.049 0.000 0.940 66 K CB -0.454 32.021 32.500 -0.041 0.000 0.729 66 K HN 0.769 nan 8.250 nan 0.000 0.451 67 N N 0.210 118.874 118.700 -0.060 0.000 2.336 67 N HA 0.047 4.783 4.740 -0.007 0.000 0.189 67 N C 1.147 176.632 175.510 -0.042 0.000 1.113 67 N CA 0.843 53.861 53.050 -0.054 0.000 0.858 67 N CB 0.603 39.047 38.487 -0.071 0.000 0.970 67 N HN 0.476 nan 8.380 nan 0.000 0.471 68 G N -0.877 107.898 108.800 -0.042 0.000 2.232 68 G HA2 -0.250 3.705 3.960 -0.007 0.000 0.226 68 G HA3 -0.250 3.705 3.960 -0.007 0.000 0.226 68 G C -0.176 174.703 174.900 -0.035 0.000 0.996 68 G CA -0.144 44.935 45.100 -0.036 0.000 0.626 68 G HN 0.366 nan 8.290 nan 0.000 0.509 69 Q N 0.917 120.696 119.800 -0.036 0.000 2.394 69 Q HA 0.443 4.778 4.340 -0.007 0.000 0.248 69 Q C 1.080 177.053 176.000 -0.045 0.000 0.992 69 Q CA 1.085 56.871 55.803 -0.028 0.000 0.888 69 Q CB 0.904 29.633 28.738 -0.016 0.000 1.257 69 Q HN 0.643 nan 8.270 nan 0.000 0.462 70 T N -1.845 112.684 114.554 -0.042 0.000 3.275 70 T HA 0.110 4.456 4.350 -0.007 0.000 0.265 70 T C 0.390 175.027 174.700 -0.104 0.000 0.978 70 T CA -0.621 61.432 62.100 -0.079 0.000 0.923 70 T CB -0.375 68.453 68.868 -0.067 0.000 1.126 70 T HN 0.532 nan 8.240 nan 0.000 0.538 71 N N 0.144 118.807 118.700 -0.062 0.000 2.321 71 N HA 0.144 4.880 4.740 -0.007 0.000 0.242 71 N C -0.392 175.072 175.510 -0.077 0.000 1.141 71 N CA -0.434 52.617 53.050 0.001 0.000 0.864 71 N CB -0.527 38.039 38.487 0.131 0.000 1.100 71 N HN 0.288 nan 8.380 nan 0.000 0.510 72 c N 0.656 119.095 118.600 -0.269 0.000 2.364 72 c HA 0.566 5.132 4.570 -0.007 0.000 0.356 72 c C -0.685 173.072 174.090 -0.555 0.000 1.201 72 c CA -0.263 55.921 56.329 -0.241 0.000 2.227 72 c CB -0.265 42.142 42.510 -0.172 0.000 2.387 72 c HN 0.418 nan 8.230 nan 0.000 0.546 73 Y N 0.915 121.132 120.300 -0.138 0.000 2.421 73 Y HA 0.429 4.975 4.550 -0.007 0.000 0.339 73 Y C -0.006 175.795 175.900 -0.165 0.000 0.996 73 Y CA -0.408 57.606 58.100 -0.144 0.000 1.046 73 Y CB 1.081 39.444 38.460 -0.161 0.000 1.226 73 Y HN 0.582 nan 8.280 nan 0.000 0.445 74 Q N 2.426 122.201 119.800 -0.042 0.000 2.271 74 Q HA 0.440 4.776 4.340 -0.007 0.000 0.258 74 Q C -0.507 175.448 176.000 -0.076 0.000 0.936 74 Q CA -0.759 55.009 55.803 -0.059 0.000 0.909 74 Q CB 1.242 29.943 28.738 -0.062 0.000 1.253 74 Q HN 0.828 nan 8.270 nan 0.000 0.440 75 S N 3.330 119.020 115.700 -0.017 0.000 2.549 75 S HA 0.043 4.509 4.470 -0.007 0.000 0.283 75 S C 0.465 175.159 174.600 0.156 0.000 1.320 75 S CA -0.375 57.825 58.200 -0.000 0.000 1.058 75 S CB 0.315 63.555 63.200 0.066 0.000 0.882 75 S HN 0.631 nan 8.310 nan 0.000 0.498 76 Y N 2.326 122.707 120.300 0.135 0.000 2.242 76 Y HA 0.039 4.585 4.550 -0.007 0.000 0.291 76 Y C 1.679 177.733 175.900 0.256 0.000 1.137 76 Y CA 0.318 58.498 58.100 0.134 0.000 1.181 76 Y CB -0.821 37.688 38.460 0.081 0.000 0.989 76 Y HN 0.585 nan 8.280 nan 0.000 0.527 77 S N -0.450 115.460 115.700 0.349 0.000 2.687 77 S HA 0.380 4.846 4.470 -0.007 0.000 0.283 77 S C 0.274 174.874 174.600 0.000 0.000 1.170 77 S CA -0.673 57.641 58.200 0.190 0.000 1.008 77 S CB 1.295 64.566 63.200 0.118 0.000 1.026 77 S HN 0.302 nan 8.310 nan 0.000 0.541 78 T N -0.126 114.294 114.554 -0.224 0.000 2.904 78 T HA 0.646 4.992 4.350 -0.007 0.000 0.290 78 T C -0.250 174.388 174.700 -0.103 0.000 1.018 78 T CA -0.579 61.310 62.100 -0.351 0.000 1.075 78 T CB 0.104 68.773 68.868 -0.333 0.000 0.986 78 T HN 0.480 nan 8.240 nan 0.000 0.523 79 M N 1.608 121.175 119.600 -0.055 0.000 2.572 79 M HA 0.392 4.868 4.480 -0.007 0.000 0.299 79 M C 0.069 176.388 176.300 0.030 0.000 1.205 79 M CA -0.933 54.376 55.300 0.014 0.000 0.876 79 M CB 2.603 35.234 32.600 0.051 0.000 1.728 79 M HN 0.745 nan 8.290 nan 0.000 0.458 80 S N 3.845 119.580 115.700 0.058 0.000 2.481 80 S HA 0.530 4.996 4.470 -0.007 0.000 0.276 80 S C -0.518 174.132 174.600 0.083 0.000 1.247 80 S CA -0.627 57.629 58.200 0.093 0.000 1.053 80 S CB -0.079 63.201 63.200 0.133 0.000 0.925 80 S HN 0.569 nan 8.310 nan 0.000 0.491 81 I N 2.208 122.813 120.570 0.060 0.000 3.174 81 I HA 0.672 4.837 4.170 -0.007 0.000 0.313 81 I C -1.039 175.089 176.117 0.018 0.000 1.155 81 I CA -0.679 60.578 61.300 -0.073 0.000 0.977 81 I CB 1.383 39.361 38.000 -0.035 0.000 1.248 81 I HN 0.432 nan 8.210 nan 0.000 0.453 82 T N 2.526 117.071 114.554 -0.015 0.000 2.881 82 T HA 0.398 4.744 4.350 -0.007 0.000 0.291 82 T C -0.968 173.798 174.700 0.110 0.000 0.990 82 T CA -0.316 61.871 62.100 0.145 0.000 0.976 82 T CB 1.241 70.308 68.868 0.332 0.000 0.970 82 T HN 0.477 nan 8.240 nan 0.000 0.438 83 D N 1.901 122.352 120.400 0.084 0.000 2.232 83 D HA 0.365 5.001 4.640 -0.007 0.000 0.242 83 D C -0.499 175.859 176.300 0.096 0.000 1.093 83 D CA -0.208 53.815 54.000 0.039 0.000 0.845 83 D CB 1.233 42.053 40.800 0.033 0.000 1.124 83 D HN 0.483 nan 8.370 nan 0.000 0.467 84 c N 3.185 121.822 118.600 0.062 0.000 2.281 84 c HA 0.519 5.084 4.570 -0.007 0.000 0.323 84 c C 0.484 174.664 174.090 0.150 0.000 1.270 84 c CA -0.773 55.616 56.329 0.100 0.000 1.559 84 c CB 0.096 42.591 42.510 -0.026 0.000 2.239 84 c HN 0.468 nan 8.230 nan 0.000 0.488 85 R N 2.451 123.098 120.500 0.246 0.000 2.502 85 R HA 0.310 4.646 4.340 -0.007 0.000 0.300 85 R C -0.230 176.214 176.300 0.240 0.000 0.984 85 R CA -0.295 55.943 56.100 0.230 0.000 0.882 85 R CB 1.081 31.451 30.300 0.117 0.000 1.180 85 R HN 0.916 nan 8.270 nan 0.000 0.444 86 E N 2.526 122.813 120.200 0.146 0.000 2.481 86 E HA -0.047 4.298 4.350 -0.007 0.000 0.263 86 E C -0.288 176.243 176.600 -0.116 0.000 0.992 86 E CA 0.205 56.458 56.400 -0.244 0.000 0.938 86 E CB 0.723 30.251 29.700 -0.287 0.000 0.933 86 E HN 0.637 nan 8.360 nan 0.000 0.453 87 T N 0.979 115.441 114.554 -0.153 0.000 2.766 87 T HA 0.220 4.566 4.350 -0.007 0.000 0.295 87 T C 1.191 175.855 174.700 -0.060 0.000 1.024 87 T CA -0.316 61.742 62.100 -0.070 0.000 1.018 87 T CB 1.288 70.118 68.868 -0.062 0.000 1.002 87 T HN 0.527 nan 8.240 nan 0.000 0.532 88 G N -0.433 108.348 108.800 -0.032 0.000 2.848 88 G HA2 0.115 4.071 3.960 -0.007 0.000 0.208 88 G HA3 0.115 4.071 3.960 -0.007 0.000 0.208 88 G C 1.158 176.041 174.900 -0.027 0.000 1.152 88 G CA 0.064 45.149 45.100 -0.024 0.000 0.789 88 G HN 0.676 nan 8.290 nan 0.000 0.531 89 S N -0.597 115.081 115.700 -0.035 0.000 2.578 89 S HA 0.240 4.706 4.470 -0.007 0.000 0.228 89 S C 1.104 175.677 174.600 -0.044 0.000 1.022 89 S CA -0.316 57.865 58.200 -0.032 0.000 0.967 89 S CB 0.550 63.736 63.200 -0.025 0.000 0.914 89 S HN 0.287 nan 8.310 nan 0.000 0.515 90 S N 2.544 118.202 115.700 -0.071 0.000 2.558 90 S HA 0.191 4.657 4.470 -0.007 0.000 0.288 90 S C -0.286 174.280 174.600 -0.057 0.000 1.318 90 S CA 0.214 58.356 58.200 -0.096 0.000 1.056 90 S CB 0.232 63.316 63.200 -0.193 0.000 0.853 90 S HN 0.403 nan 8.310 nan 0.000 0.505 91 K N 3.841 124.220 120.400 -0.035 0.000 2.588 91 K HA 0.177 4.493 4.320 -0.007 0.000 0.250 91 K C -1.421 175.205 176.600 0.043 0.000 0.972 91 K CA -0.766 55.528 56.287 0.012 0.000 0.821 91 K CB 0.831 33.334 32.500 0.004 0.000 1.249 91 K HN 0.696 nan 8.250 nan 0.000 0.442 92 Y N 5.823 126.104 120.300 -0.033 0.000 2.788 92 Y HA 0.018 4.568 4.550 -0.001 0.000 0.341 92 Y C -1.449 174.444 175.900 -0.012 0.000 1.258 92 Y CA -0.563 57.527 58.100 -0.017 0.000 1.503 92 Y CB 0.821 39.276 38.460 -0.008 0.000 1.325 92 Y HN 0.550 nan 8.280 nan 0.000 0.614 93 P HA 0.010 nan 4.420 nan 0.000 0.249 93 P C -0.872 176.214 177.300 -0.357 0.000 1.229 93 P CA 0.589 63.038 63.100 -1.085 0.000 0.788 93 P CB 0.124 31.231 31.700 -0.989 0.000 1.072 94 N N 0.233 118.823 118.700 -0.183 0.000 3.188 94 N HA 0.116 4.852 4.740 -0.007 0.000 0.279 94 N C -0.444 175.039 175.510 -0.046 0.000 1.213 94 N CA -0.150 52.847 53.050 -0.087 0.000 1.138 94 N CB -0.544 37.899 38.487 -0.073 0.000 1.417 94 N HN 0.099 nan 8.380 nan 0.000 0.526 95 c N 1.435 120.033 118.600 -0.003 0.000 2.629 95 c HA 0.585 5.151 4.570 -0.007 0.000 0.410 95 c C 1.056 175.084 174.090 -0.103 0.000 1.339 95 c CA -0.855 55.448 56.329 -0.043 0.000 1.810 95 c CB -1.397 41.179 42.510 0.111 0.000 2.549 95 c HN 0.598 nan 8.230 nan 0.000 0.589 96 A N 3.621 126.268 122.820 -0.288 0.000 2.355 96 A HA 0.855 5.170 4.320 -0.007 0.000 0.317 96 A C -1.303 176.019 177.584 -0.436 0.000 1.094 96 A CA -0.368 51.548 52.037 -0.200 0.000 0.764 96 A CB 0.711 19.649 19.000 -0.104 0.000 1.230 96 A HN 0.810 nan 8.150 nan 0.000 0.448 97 Y N 0.351 120.668 120.300 0.028 0.000 2.545 97 Y HA 0.604 5.149 4.550 -0.008 0.000 0.348 97 Y C 0.110 176.037 175.900 0.044 0.000 1.002 97 Y CA -0.834 57.288 58.100 0.037 0.000 1.039 97 Y CB 2.272 40.758 38.460 0.044 0.000 1.271 97 Y HN 0.657 nan 8.280 nan 0.000 0.467 98 K N 0.869 121.394 120.400 0.209 0.000 2.185 98 K HA 0.503 4.819 4.320 -0.007 0.000 0.269 98 K C -1.063 175.638 176.600 0.168 0.000 0.987 98 K CA -0.255 56.119 56.287 0.144 0.000 0.865 98 K CB 1.057 33.614 32.500 0.095 0.000 1.090 98 K HN 0.632 nan 8.250 nan 0.000 0.450 99 T N 3.556 118.201 114.554 0.151 0.000 2.767 99 T HA 0.391 4.737 4.350 -0.007 0.000 0.288 99 T C -0.838 173.932 174.700 0.117 0.000 0.963 99 T CA -0.449 61.750 62.100 0.165 0.000 1.019 99 T CB 1.043 70.026 68.868 0.192 0.000 0.923 99 T HN 0.588 nan 8.240 nan 0.000 0.468 100 T N 4.293 118.914 114.554 0.112 0.000 2.881 100 T HA 0.324 4.670 4.350 -0.007 0.000 0.291 100 T C -0.273 174.470 174.700 0.071 0.000 0.990 100 T CA -0.800 61.346 62.100 0.077 0.000 0.976 100 T CB 1.418 70.327 68.868 0.068 0.000 0.970 100 T HN 0.494 nan 8.240 nan 0.000 0.438 101 Q N 1.475 121.303 119.800 0.048 0.000 2.293 101 Q HA 0.734 5.070 4.340 -0.007 0.000 0.251 101 Q C -0.299 175.727 176.000 0.043 0.000 0.930 101 Q CA -0.624 55.204 55.803 0.042 0.000 0.893 101 Q CB 1.388 30.133 28.738 0.011 0.000 1.215 101 Q HN 0.814 nan 8.270 nan 0.000 0.425 102 A N 2.474 125.324 122.820 0.050 0.000 2.599 102 A HA 0.601 4.916 4.320 -0.007 0.000 0.290 102 A C -1.504 176.103 177.584 0.039 0.000 1.101 102 A CA -0.736 51.326 52.037 0.042 0.000 0.674 102 A CB 1.813 20.841 19.000 0.046 0.000 1.277 102 A HN 0.673 nan 8.150 nan 0.000 0.419 103 N N 0.650 119.364 118.700 0.024 0.000 2.581 103 N HA 0.422 5.158 4.740 -0.007 0.000 0.279 103 N C -1.377 174.117 175.510 -0.026 0.000 1.124 103 N CA -0.042 53.010 53.050 0.003 0.000 0.833 103 N CB 1.007 39.492 38.487 -0.004 0.000 1.338 103 N HN 0.673 nan 8.380 nan 0.000 0.533 104 K N 0.657 121.039 120.400 -0.030 0.000 2.466 104 K HA 0.404 4.720 4.320 -0.007 0.000 0.277 104 K C -0.838 175.705 176.600 -0.096 0.000 1.039 104 K CA -0.803 55.448 56.287 -0.061 0.000 0.904 104 K CB 1.669 34.200 32.500 0.051 0.000 1.506 104 K HN 0.339 nan 8.250 nan 0.000 0.441 105 H N 1.218 120.320 119.070 0.053 0.000 2.683 105 H HA 0.180 4.732 4.556 -0.007 0.000 0.339 105 H C -0.086 175.252 175.328 0.017 0.000 1.081 105 H CA -0.246 55.825 56.048 0.038 0.000 1.432 105 H CB 0.484 30.265 29.762 0.031 0.000 1.462 105 H HN 0.384 nan 8.280 nan 0.000 0.557 106 I N 0.714 121.338 120.570 0.091 0.000 2.577 106 I HA 0.333 4.499 4.170 -0.007 0.000 0.305 106 I C -0.404 175.613 176.117 -0.167 0.000 0.986 106 I CA -0.510 60.757 61.300 -0.055 0.000 1.189 106 I CB 1.189 39.185 38.000 -0.007 0.000 1.355 106 I HN 0.295 nan 8.210 nan 0.000 0.476 107 I N 6.234 126.578 120.570 -0.376 0.000 2.410 107 I HA 0.511 4.676 4.170 -0.007 0.000 0.286 107 I C -0.375 175.486 176.117 -0.426 0.000 1.009 107 I CA -0.541 60.580 61.300 -0.299 0.000 1.111 107 I CB 1.569 39.435 38.000 -0.224 0.000 1.262 107 I HN 0.692 nan 8.210 nan 0.000 0.443 108 V N 2.881 122.639 119.914 -0.259 0.000 2.914 108 V HA 0.951 5.067 4.120 -0.007 0.000 0.314 108 V C -0.052 175.977 176.094 -0.109 0.000 1.084 108 V CA -0.870 61.298 62.300 -0.219 0.000 0.963 108 V CB 1.794 33.469 31.823 -0.246 0.000 1.025 108 V HN 0.751 nan 8.190 nan 0.000 0.432 109 A N 1.815 124.597 122.820 -0.064 0.000 2.309 109 A HA 0.740 5.056 4.320 -0.007 0.000 0.298 109 A C -0.066 177.440 177.584 -0.130 0.000 1.165 109 A CA -0.287 51.745 52.037 -0.010 0.000 0.821 109 A CB 0.311 19.387 19.000 0.126 0.000 1.102 109 A HN 1.168 nan 8.150 nan 0.000 0.500 110 c N 1.283 119.793 118.600 -0.151 0.000 2.456 110 c HA 0.905 5.471 4.570 -0.007 0.000 0.325 110 c C 0.088 173.906 174.090 -0.454 0.000 1.217 110 c CA -0.340 55.681 56.329 -0.513 0.000 1.687 110 c CB 0.833 42.737 42.510 -1.011 0.000 2.270 110 c HN 1.020 nan 8.230 nan 0.000 0.499 111 E N 0.551 120.510 120.200 -0.403 0.000 2.396 111 E HA 0.521 4.866 4.350 -0.007 0.000 0.280 111 E C -0.394 176.223 176.600 0.029 0.000 1.065 111 E CA 0.265 56.646 56.400 -0.032 0.000 0.831 111 E CB 1.841 31.550 29.700 0.014 0.000 1.272 111 E HN 1.510 nan 8.360 nan 0.000 0.443 112 G N 1.900 110.787 108.800 0.146 0.000 2.710 112 G HA2 -0.130 3.825 3.960 -0.007 0.000 0.668 112 G HA3 -0.130 3.825 3.960 -0.007 0.000 0.668 112 G C -1.187 173.785 174.900 0.120 0.000 1.320 112 G CA -0.257 44.899 45.100 0.093 0.000 0.860 112 G HN 0.587 nan 8.290 nan 0.000 0.538 113 N N 1.348 120.084 118.700 0.061 0.000 2.531 113 N HA 0.600 5.336 4.740 -0.007 0.000 0.268 113 N C -1.313 174.212 175.510 0.026 0.000 1.023 113 N CA -1.075 52.001 53.050 0.045 0.000 0.896 113 N CB 1.037 39.538 38.487 0.024 0.000 1.233 113 N HN 0.747 nan 8.380 nan 0.000 0.512 114 P HA 0.080 nan 4.420 nan 0.000 0.272 114 P C -0.823 176.520 177.300 0.073 0.000 1.223 114 P CA -0.182 62.942 63.100 0.039 0.000 0.784 114 P CB 0.572 32.282 31.700 0.017 0.000 0.923 115 Y N 2.641 122.895 120.300 -0.077 0.000 2.640 115 Y HA 0.300 4.846 4.550 -0.007 0.000 0.355 115 Y C 0.253 176.068 175.900 -0.141 0.000 1.088 115 Y CA -0.301 57.736 58.100 -0.105 0.000 1.443 115 Y CB -0.509 37.880 38.460 -0.118 0.000 1.224 115 Y HN 0.238 nan 8.280 nan 0.000 0.516 116 V N 3.718 123.471 119.914 -0.269 0.000 3.158 116 V HA 0.752 4.868 4.120 -0.007 0.000 0.311 116 V C -2.923 172.896 176.094 -0.457 0.000 1.181 116 V CA -3.433 58.672 62.300 -0.325 0.000 1.054 116 V CB 1.974 33.682 31.823 -0.191 0.000 1.085 116 V HN 0.396 nan 8.190 nan 0.000 0.446 117 P HA 0.288 nan 4.420 nan 0.000 0.267 117 P C 0.369 177.210 177.300 -0.765 0.000 1.205 117 P CA 0.330 62.922 63.100 -0.848 0.000 0.765 117 P CB 0.928 31.743 31.700 -1.475 0.000 0.828 118 V N -0.309 119.303 119.914 -0.503 0.000 3.398 118 V HA 0.389 4.505 4.120 -0.007 0.000 0.298 118 V C -0.088 175.772 176.094 -0.391 0.000 1.496 118 V CA 0.340 62.431 62.300 -0.348 0.000 1.044 118 V CB -0.499 31.113 31.823 -0.351 0.000 0.880 118 V HN 0.471 nan 8.190 nan 0.000 0.443 119 H N -0.052 119.095 119.070 0.129 0.000 3.086 119 H HA 0.428 4.979 4.556 -0.007 0.000 0.353 119 H C -2.024 173.463 175.328 0.264 0.000 1.134 119 H CA -0.690 55.512 56.048 0.256 0.000 1.248 119 H CB 2.187 32.008 29.762 0.098 0.000 1.878 119 H HN 0.225 nan 8.280 nan 0.000 0.527 120 F N 2.456 122.543 119.950 0.229 0.000 2.334 120 F HA 0.145 4.669 4.527 -0.005 0.000 0.367 120 F C 0.983 176.756 175.800 -0.044 0.000 1.115 120 F CA -0.328 57.634 58.000 -0.063 0.000 1.116 120 F CB 0.603 39.103 39.000 -0.835 0.000 1.230 120 F HN 0.595 nan 8.300 nan 0.000 0.484 121 D N 3.663 123.928 120.400 -0.226 0.000 2.149 121 D HA 0.350 4.985 4.640 -0.007 0.000 0.206 121 D C 0.093 176.357 176.300 -0.059 0.000 0.967 121 D CA 1.386 55.322 54.000 -0.108 0.000 0.848 121 D CB 0.375 41.088 40.800 -0.144 0.000 0.998 121 D HN 0.624 nan 8.370 nan 0.000 0.474 122 A N -1.313 121.367 122.820 -0.233 0.000 2.456 122 A HA 0.539 4.855 4.320 -0.007 0.000 0.294 122 A C -1.511 176.041 177.584 -0.053 0.000 1.057 122 A CA -0.256 51.787 52.037 0.009 0.000 0.623 122 A CB 0.507 19.511 19.000 0.005 0.000 1.338 122 A HN 0.247 nan 8.150 nan 0.000 0.464 123 S N -0.715 115.059 115.700 0.122 0.000 2.536 123 S HA 0.882 5.348 4.470 -0.007 0.000 0.287 123 S C -0.286 174.373 174.600 0.100 0.000 1.101 123 S CA 0.011 58.288 58.200 0.128 0.000 0.950 123 S CB 1.051 64.391 63.200 0.234 0.000 1.056 123 S HN 2.320 nan 8.310 nan 0.000 0.481 124 V N 0.000 119.983 119.914 0.116 0.000 2.409 124 V HA 0.000 4.116 4.120 -0.007 0.000 0.244 124 V CA 0.000 62.370 62.300 0.116 0.000 1.235 124 V CB 0.000 31.861 31.823 0.063 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556