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 1aqp_1_A DATA FIRST_RESID 1 DATA SEQUENCE KETAAAKFER QHMDSSTSAA SSSNYcNQMM KSRNLTKDRc KPVNTFVHES DATA SEQUENCE LADVQAVcSQ KNVAcKNGQT NcYQSYSTMS ITDcRETGSS KYPNcAYKTT DATA SEQUENCE QANKHIIVAc EGNPYVPVHF DASV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.608 176.600 0.013 0.000 0.988 1 K CA 0.000 56.294 56.287 0.012 0.000 0.838 1 K CB 0.000 32.507 32.500 0.012 0.000 1.064 2 E N -0.223 119.987 120.200 0.016 0.000 2.456 2 E HA 0.393 nan 4.350 nan 0.000 0.278 2 E C -1.574 175.038 176.600 0.020 0.000 1.034 2 E CA -0.959 55.452 56.400 0.018 0.000 0.846 2 E CB 2.743 32.455 29.700 0.019 0.000 1.460 2 E HN -0.009 8.362 8.360 0.017 0.000 0.463 3 T N -3.714 110.853 114.554 0.022 0.000 2.948 3 T HA 0.194 nan 4.350 nan 0.000 0.285 3 T C 0.367 175.081 174.700 0.022 0.000 1.019 3 T CA -1.438 60.674 62.100 0.020 0.000 1.013 3 T CB 2.702 71.579 68.868 0.016 0.000 1.117 3 T HN -0.004 8.250 8.240 0.023 0.000 0.533 4 A N -0.278 122.549 122.820 0.011 0.000 1.933 4 A HA -0.143 nan 4.320 nan 0.000 0.218 4 A C 2.040 179.623 177.584 -0.002 0.000 1.175 4 A CA 2.660 54.693 52.037 -0.006 0.000 0.628 4 A CB -0.510 18.466 19.000 -0.040 0.000 0.814 4 A HN 0.452 8.607 8.150 0.008 0.000 0.444 5 A N -1.603 121.216 122.820 -0.003 0.000 1.873 5 A HA -0.162 nan 4.320 nan 0.000 0.215 5 A C 1.957 179.598 177.584 0.095 0.000 1.186 5 A CA 2.628 54.673 52.037 0.014 0.000 0.616 5 A CB -0.752 18.238 19.000 -0.016 0.000 0.823 5 A HN 0.069 8.199 8.150 -0.007 0.015 0.442 6 A N -2.365 120.494 122.820 0.066 0.000 2.019 6 A HA -0.278 nan 4.320 nan 0.000 0.219 6 A C 1.811 179.441 177.584 0.075 0.000 1.164 6 A CA 2.802 54.881 52.037 0.069 0.000 0.644 6 A CB -0.819 18.206 19.000 0.041 0.000 0.805 6 A HN -0.289 7.886 8.150 0.041 0.000 0.449 7 K N -1.356 119.090 120.400 0.077 0.000 2.155 7 K HA -0.242 nan 4.320 nan 0.000 0.203 7 K C 1.569 178.220 176.600 0.086 0.000 1.052 7 K CA 2.877 59.200 56.287 0.060 0.000 0.948 7 K CB -0.059 32.476 32.500 0.058 0.000 0.728 7 K HN -0.295 7.868 8.250 0.071 0.130 0.448 8 F N 0.341 120.303 119.950 0.021 0.000 2.146 8 F HA -0.329 nan 4.527 nan 0.000 0.298 8 F C 1.406 177.262 175.800 0.093 0.000 1.096 8 F CA 3.235 61.296 58.000 0.101 0.000 1.275 8 F CB 0.229 39.256 39.000 0.044 0.000 1.008 8 F HN -0.793 7.544 8.300 0.260 0.119 0.480 9 E N -0.991 119.325 120.200 0.192 0.000 2.077 9 E HA -0.429 nan 4.350 nan 0.000 0.193 9 E C 2.600 179.188 176.600 -0.020 0.000 0.989 9 E CA 3.250 59.707 56.400 0.096 0.000 0.800 9 E CB -0.443 29.334 29.700 0.130 0.000 0.746 9 E HN -0.402 8.042 8.360 0.271 0.078 0.452 10 R N -0.690 119.794 120.500 -0.028 0.000 2.073 10 R HA -0.298 nan 4.340 nan 0.000 0.234 10 R C 2.734 178.960 176.300 -0.124 0.000 1.134 10 R CA 3.443 59.516 56.100 -0.046 0.000 0.952 10 R CB 0.021 30.299 30.300 -0.036 0.000 0.850 10 R HN -0.294 7.902 8.270 0.006 0.078 0.433 11 Q N -4.055 115.559 119.800 -0.311 0.000 2.187 11 Q HA -0.149 nan 4.340 nan 0.000 0.199 11 Q C 1.804 177.082 176.000 -1.203 0.000 0.957 11 Q CA 2.652 58.036 55.803 -0.699 0.000 0.857 11 Q CB 0.692 28.924 28.738 -0.845 0.000 0.929 11 Q HN -0.137 7.984 8.270 -0.248 0.000 0.453 12 H N -6.651 112.048 119.070 -0.619 0.000 3.233 12 H HA 0.271 nan 4.556 nan 0.000 0.263 12 H C -1.388 173.710 175.328 -0.382 0.000 1.168 12 H CA -1.020 54.569 56.048 -0.765 0.000 1.159 12 H CB 2.375 31.491 29.762 -1.076 0.000 1.593 12 H HN -0.060 7.870 8.280 -0.583 0.000 0.580 13 M N 0.111 119.669 119.600 -0.071 0.000 2.294 13 M HA 0.425 nan 4.480 nan 0.000 0.335 13 M C -1.931 174.426 176.300 0.095 0.000 1.079 13 M CA -1.557 53.767 55.300 0.040 0.000 0.982 13 M CB 1.162 33.804 32.600 0.070 0.000 1.651 13 M HN -0.313 7.915 8.290 -0.104 0.000 0.437 14 D N 4.195 124.621 120.400 0.044 0.000 2.429 14 D HA 0.294 nan 4.640 nan 0.000 0.255 14 D C -0.524 175.827 176.300 0.084 0.000 1.257 14 D CA -0.269 53.757 54.000 0.042 0.000 0.890 14 D CB 0.300 41.114 40.800 0.024 0.000 1.267 14 D HN 0.330 8.697 8.370 -0.006 0.000 0.521 15 S N 3.019 118.767 115.700 0.080 0.000 2.603 15 S HA -0.020 nan 4.470 nan 0.000 0.220 15 S C 0.911 175.562 174.600 0.085 0.000 0.967 15 S CA 1.966 60.220 58.200 0.089 0.000 0.920 15 S CB -0.003 63.238 63.200 0.069 0.000 0.773 15 S HN 0.270 8.619 8.310 0.066 0.000 0.529 16 S N -0.157 115.593 115.700 0.084 0.000 2.489 16 S HA -0.050 nan 4.470 nan 0.000 0.228 16 S C 0.022 174.656 174.600 0.057 0.000 0.995 16 S CA 1.578 59.814 58.200 0.060 0.000 0.934 16 S CB 0.800 64.027 63.200 0.045 0.000 0.771 16 S HN -0.274 8.183 8.310 0.088 -0.094 0.522 17 T N -2.343 112.267 114.554 0.094 0.000 2.893 17 T HA 0.281 nan 4.350 nan 0.000 0.291 17 T C 0.241 174.924 174.700 -0.029 0.000 1.028 17 T CA -1.593 60.511 62.100 0.007 0.000 0.995 17 T CB 3.387 72.217 68.868 -0.064 0.000 1.051 17 T HN -0.843 7.461 8.240 0.170 0.039 0.470 18 S N 1.725 117.353 115.700 -0.120 0.000 2.489 18 S HA -0.064 nan 4.470 nan 0.000 0.228 18 S C -0.813 173.597 174.600 -0.316 0.000 0.995 18 S CA 2.507 60.636 58.200 -0.118 0.000 0.934 18 S CB 0.339 63.489 63.200 -0.084 0.000 0.771 18 S HN 0.574 8.814 8.310 -0.116 0.000 0.522 19 A N -2.336 120.117 122.820 -0.612 0.000 2.511 19 A HA 0.194 nan 4.320 nan 0.000 0.293 19 A C -2.427 174.576 177.584 -0.969 0.000 1.098 19 A CA -0.786 50.725 52.037 -0.878 0.000 0.643 19 A CB 1.873 20.633 19.000 -0.399 0.000 1.302 19 A HN -0.872 6.944 8.150 -0.487 0.041 0.446 20 A N -0.512 121.786 122.820 -0.869 0.000 2.548 20 A HA -0.076 nan 4.320 nan 0.000 0.247 20 A C 0.155 177.470 177.584 -0.448 0.000 1.067 20 A CA 0.785 52.273 52.037 -0.916 0.000 0.757 20 A CB 0.073 18.756 19.000 -0.528 0.000 0.996 20 A HN -0.010 8.080 8.150 -0.663 -0.339 0.504 21 S N -0.862 114.665 115.700 -0.288 0.000 2.562 21 S HA -0.223 nan 4.470 nan 0.000 0.221 21 S C -0.699 173.887 174.600 -0.023 0.000 0.975 21 S CA 1.468 59.613 58.200 -0.091 0.000 0.918 21 S CB 0.214 63.410 63.200 -0.005 0.000 0.772 21 S HN 0.481 8.596 8.310 -0.326 0.000 0.531 22 S N -1.320 114.388 115.700 0.013 0.000 2.645 22 S HA 0.005 nan 4.470 nan 0.000 0.268 22 S C -0.200 174.439 174.600 0.064 0.000 1.110 22 S CA -0.938 57.280 58.200 0.030 0.000 0.823 22 S CB 1.005 64.228 63.200 0.039 0.000 1.091 22 S HN -0.888 7.382 8.310 0.020 0.053 0.466 23 S N -0.921 114.809 115.700 0.049 0.000 2.507 23 S HA -0.241 nan 4.470 nan 0.000 0.235 23 S C 0.573 175.225 174.600 0.086 0.000 0.988 23 S CA 1.975 60.213 58.200 0.063 0.000 0.944 23 S CB -0.423 62.802 63.200 0.043 0.000 0.762 23 S HN 0.388 8.718 8.310 0.032 0.000 0.526 24 N N -0.165 118.584 118.700 0.081 0.000 2.280 24 N HA 0.009 nan 4.740 nan 0.000 0.192 24 N C 0.530 176.079 175.510 0.065 0.000 1.109 24 N CA -0.380 52.710 53.050 0.067 0.000 0.855 24 N CB 1.085 39.594 38.487 0.036 0.000 0.974 24 N HN -0.774 7.583 8.380 0.072 0.067 0.482 25 Y N 2.670 122.956 120.300 -0.024 0.000 2.081 25 Y HA -0.523 nan 4.550 nan 0.000 0.280 25 Y C 1.469 177.315 175.900 -0.091 0.000 1.163 25 Y CA 4.797 62.859 58.100 -0.064 0.000 1.135 25 Y CB -0.107 38.317 38.460 -0.059 0.000 0.970 25 Y HN -0.299 7.922 8.280 0.214 0.187 0.498 26 c N -2.336 116.239 118.600 -0.041 0.000 2.425 26 c HA -0.440 nan 4.570 nan 0.000 0.277 26 c C 2.218 176.204 174.090 -0.174 0.000 1.280 26 c CA 4.298 60.542 56.329 -0.142 0.000 1.744 26 c CB -1.896 40.656 42.510 0.070 0.000 1.989 26 c HN -0.004 8.332 8.230 0.177 0.000 0.491 27 N N -0.609 118.090 118.700 -0.003 0.000 2.166 27 N HA -0.289 nan 4.740 nan 0.000 0.186 27 N C 2.352 177.826 175.510 -0.060 0.000 1.019 27 N CA 3.338 56.428 53.050 0.066 0.000 0.856 27 N CB -0.546 37.991 38.487 0.084 0.000 0.993 27 N HN 0.145 8.550 8.380 0.042 0.000 0.426 28 Q N 0.332 120.042 119.800 -0.150 0.000 2.049 28 Q HA -0.215 nan 4.340 nan 0.000 0.198 28 Q C 2.481 178.307 176.000 -0.290 0.000 0.971 28 Q CA 3.095 58.783 55.803 -0.190 0.000 0.833 28 Q CB 0.297 28.922 28.738 -0.188 0.000 0.896 28 Q HN -0.252 7.915 8.270 -0.154 0.010 0.434 29 M N -0.092 119.200 119.600 -0.514 0.000 2.132 29 M HA -0.212 nan 4.480 nan 0.000 0.263 29 M C 2.439 178.536 176.300 -0.339 0.000 1.065 29 M CA 1.915 56.832 55.300 -0.639 0.000 1.122 29 M CB -0.475 31.313 32.600 -1.352 0.000 1.365 29 M HN 0.347 8.270 8.290 -0.613 0.000 0.411 30 M N -2.096 117.336 119.600 -0.280 0.000 2.213 30 M HA -0.348 nan 4.480 nan 0.000 0.263 30 M C 1.859 178.101 176.300 -0.097 0.000 1.062 30 M CA 2.490 57.671 55.300 -0.198 0.000 1.105 30 M CB -1.513 30.768 32.600 -0.532 0.000 1.385 30 M HN 0.104 8.177 8.290 -0.362 0.000 0.417 31 K N -0.248 120.099 120.400 -0.088 0.000 2.021 31 K HA -0.236 nan 4.320 nan 0.000 0.205 31 K C 2.912 179.480 176.600 -0.055 0.000 1.047 31 K CA 3.319 59.581 56.287 -0.041 0.000 0.943 31 K CB -0.009 32.471 32.500 -0.033 0.000 0.725 31 K HN -0.561 7.598 8.250 -0.126 0.016 0.439 32 S N -0.054 115.591 115.700 -0.092 0.000 2.419 32 S HA -0.173 nan 4.470 nan 0.000 0.233 32 S C 1.751 176.311 174.600 -0.067 0.000 1.016 32 S CA 2.735 60.885 58.200 -0.084 0.000 0.974 32 S CB -0.040 63.090 63.200 -0.115 0.000 0.786 32 S HN -0.144 8.089 8.310 -0.129 0.000 0.492 33 R N -0.525 119.936 120.500 -0.064 0.000 2.356 33 R HA 0.236 nan 4.340 nan 0.000 0.234 33 R C -0.876 175.408 176.300 -0.027 0.000 0.929 33 R CA -2.303 53.779 56.100 -0.031 0.000 1.084 33 R CB -1.162 29.154 30.300 0.027 0.000 1.105 33 R HN -0.496 7.692 8.270 -0.083 0.032 0.515 34 N N -1.249 117.438 118.700 -0.022 0.000 2.735 34 N HA -0.316 nan 4.740 nan 0.000 0.248 34 N C 0.312 175.821 175.510 -0.002 0.000 1.083 34 N CA 1.482 54.528 53.050 -0.006 0.000 0.703 34 N CB -0.758 37.727 38.487 -0.004 0.000 1.005 34 N HN -0.132 8.031 8.380 -0.029 0.200 0.550 35 L N -5.285 115.932 121.223 -0.009 0.000 2.607 35 L HA 0.100 nan 4.340 nan 0.000 0.228 35 L C -0.292 176.614 176.870 0.059 0.000 1.123 35 L CA 0.910 55.745 54.840 -0.009 0.000 0.890 35 L CB -0.147 41.870 42.059 -0.070 0.000 1.103 35 L HN -0.065 8.134 8.230 -0.016 0.021 0.468 36 T N -7.579 107.031 114.554 0.094 0.000 3.145 36 T HA 0.172 nan 4.350 nan 0.000 0.281 36 T C 0.387 175.223 174.700 0.226 0.000 1.003 36 T CA -0.656 61.553 62.100 0.182 0.000 0.901 36 T CB -0.380 68.603 68.868 0.192 0.000 1.112 36 T HN -0.308 7.910 8.240 0.063 0.060 0.535 37 K N 1.269 121.761 120.400 0.154 0.000 2.057 37 K HA -0.276 nan 4.320 nan 0.000 0.206 37 K C 0.836 177.576 176.600 0.233 0.000 1.050 37 K CA 3.473 59.857 56.287 0.162 0.000 0.935 37 K CB -0.046 32.504 32.500 0.082 0.000 0.715 37 K HN -0.167 8.143 8.250 0.101 0.000 0.439 38 D N -3.508 116.967 120.400 0.124 0.000 2.379 38 D HA 0.094 nan 4.640 nan 0.000 0.218 38 D C -0.314 175.789 176.300 -0.328 0.000 1.006 38 D CA 1.010 54.991 54.000 -0.032 0.000 0.893 38 D CB 1.440 42.214 40.800 -0.045 0.000 1.019 38 D HN 0.480 8.907 8.370 0.096 0.000 0.503 39 R N -3.700 116.715 120.500 -0.141 0.000 2.741 39 R HA 0.138 nan 4.340 nan 0.000 0.274 39 R C -1.862 174.522 176.300 0.141 0.000 1.029 39 R CA -0.944 55.031 56.100 -0.208 0.000 0.880 39 R CB 2.058 32.244 30.300 -0.190 0.000 1.264 39 R HN -0.592 7.702 8.270 0.040 0.000 0.465 40 c N 0.631 119.341 118.600 0.183 0.000 2.289 40 c HA 0.165 nan 4.570 nan 0.000 0.340 40 c C 0.497 174.694 174.090 0.177 0.000 1.152 40 c CA -1.050 55.409 56.329 0.217 0.000 1.650 40 c CB -2.162 40.417 42.510 0.115 0.000 2.203 40 c HN 0.453 8.759 8.230 0.127 0.000 0.511 41 K N 7.924 128.444 120.400 0.200 0.000 2.466 41 K HA -0.099 nan 4.320 nan 0.000 0.278 41 K C -1.535 175.201 176.600 0.227 0.000 1.048 41 K CA -0.322 56.050 56.287 0.140 0.000 1.088 41 K CB 0.337 32.879 32.500 0.071 0.000 0.884 41 K HN -0.368 8.008 8.250 0.210 0.000 0.478 42 P HA -0.144 nan 4.420 nan 0.000 0.215 42 P C -1.744 175.669 177.300 0.188 0.000 1.157 42 P CA 1.143 64.326 63.100 0.138 0.000 0.868 42 P CB 0.282 32.024 31.700 0.070 0.000 0.788 43 V N -6.476 113.515 119.914 0.128 0.000 2.925 43 V HA 0.409 nan 4.120 nan 0.000 0.311 43 V C -1.648 174.452 176.094 0.011 0.000 1.104 43 V CA -1.616 60.741 62.300 0.095 0.000 0.954 43 V CB 3.479 35.347 31.823 0.074 0.000 1.022 43 V HN -0.730 7.518 8.190 0.096 0.000 0.427 44 N N 2.466 121.128 118.700 -0.063 0.000 2.555 44 N HA 0.230 nan 4.740 nan 0.000 0.265 44 N C -2.855 172.462 175.510 -0.323 0.000 1.135 44 N CA 0.285 53.192 53.050 -0.238 0.000 0.925 44 N CB 4.086 42.332 38.487 -0.402 0.000 1.662 44 N HN 0.477 8.846 8.380 -0.018 0.000 0.489 45 T N 5.135 119.389 114.554 -0.501 0.000 2.829 45 T HA 0.659 nan 4.350 nan 0.000 0.280 45 T C -1.456 172.808 174.700 -0.728 0.000 0.999 45 T CA -0.377 61.392 62.100 -0.551 0.000 0.983 45 T CB 1.360 69.768 68.868 -0.767 0.000 0.968 45 T HN -0.098 7.860 8.240 -0.469 0.000 0.446 46 F N 4.423 124.210 119.950 -0.272 0.000 2.480 46 F HA 0.672 nan 4.527 nan 0.000 0.329 46 F C -1.246 174.338 175.800 -0.360 0.000 1.091 46 F CA -1.227 56.599 58.000 -0.290 0.000 0.972 46 F CB 3.310 42.205 39.000 -0.174 0.000 1.150 46 F HN 0.558 8.859 8.300 0.002 0.000 0.467 47 V N 1.991 121.817 119.914 -0.148 0.000 2.384 47 V HA 0.365 nan 4.120 nan 0.000 0.287 47 V C -0.460 175.508 176.094 -0.209 0.000 1.020 47 V CA -1.097 61.134 62.300 -0.116 0.000 0.850 47 V CB 0.797 32.664 31.823 0.073 0.000 0.987 47 V HN 0.891 8.940 8.190 -0.072 0.098 0.436 48 H N 7.351 126.470 119.070 0.081 0.000 2.557 48 H HA 0.317 nan 4.556 nan 0.000 0.236 48 H C -1.004 174.350 175.328 0.043 0.000 1.676 48 H CA -1.259 54.815 56.048 0.044 0.000 1.197 48 H CB -1.533 28.222 29.762 -0.010 0.000 1.604 48 H HN 0.484 8.760 8.280 -0.006 0.000 0.509 49 E N -0.889 119.380 120.200 0.115 0.000 2.416 49 E HA 0.241 nan 4.350 nan 0.000 0.273 49 E C -0.932 175.718 176.600 0.084 0.000 0.935 49 E CA -2.052 54.405 56.400 0.095 0.000 0.784 49 E CB 3.553 33.307 29.700 0.090 0.000 1.301 49 E HN -0.754 7.582 8.360 0.086 0.076 0.454 50 S N -0.048 115.694 115.700 0.069 0.000 2.573 50 S HA -0.061 nan 4.470 nan 0.000 0.277 50 S C 1.464 176.105 174.600 0.068 0.000 1.346 50 S CA 0.290 58.527 58.200 0.061 0.000 1.034 50 S CB 1.232 64.460 63.200 0.046 0.000 0.879 50 S HN 0.591 8.939 8.310 0.063 0.000 0.528 51 L N 2.629 123.892 121.223 0.067 0.000 2.046 51 L HA -0.249 nan 4.340 nan 0.000 0.208 51 L C 1.338 178.236 176.870 0.047 0.000 1.077 51 L CA 2.848 57.732 54.840 0.073 0.000 0.747 51 L CB -1.250 40.849 42.059 0.066 0.000 0.896 51 L HN 0.422 8.688 8.230 0.060 0.000 0.432 52 A N -2.785 120.055 122.820 0.033 0.000 1.908 52 A HA -0.341 nan 4.320 nan 0.000 0.218 52 A C 2.418 180.010 177.584 0.013 0.000 1.181 52 A CA 3.201 55.248 52.037 0.017 0.000 0.627 52 A CB -1.332 17.679 19.000 0.018 0.000 0.818 52 A HN 0.251 8.423 8.150 0.036 0.000 0.445 53 D N -2.081 118.336 120.400 0.028 0.000 2.144 53 D HA -0.172 nan 4.640 nan 0.000 0.200 53 D C 2.006 178.319 176.300 0.022 0.000 0.978 53 D CA 2.923 56.940 54.000 0.028 0.000 0.833 53 D CB -0.057 40.768 40.800 0.042 0.000 0.961 53 D HN -0.573 7.721 8.370 0.037 0.098 0.470 54 V N -0.843 119.096 119.914 0.042 0.000 2.488 54 V HA -0.217 nan 4.120 nan 0.000 0.246 54 V C 2.570 178.642 176.094 -0.037 0.000 1.046 54 V CA 3.393 65.722 62.300 0.047 0.000 1.053 54 V CB -0.233 31.680 31.823 0.150 0.000 0.679 54 V HN -0.629 7.507 8.190 0.056 0.088 0.458 55 Q N -0.360 119.411 119.800 -0.048 0.000 2.167 55 Q HA -0.305 nan 4.340 nan 0.000 0.202 55 Q C 2.438 178.364 176.000 -0.123 0.000 0.970 55 Q CA 3.018 58.755 55.803 -0.110 0.000 0.855 55 Q CB -0.298 28.397 28.738 -0.073 0.000 0.911 55 Q HN 0.457 8.721 8.270 -0.010 0.000 0.438 56 A N -0.711 122.061 122.820 -0.081 0.000 2.121 56 A HA -0.108 nan 4.320 nan 0.000 0.218 56 A C 1.871 179.374 177.584 -0.135 0.000 1.154 56 A CA 2.489 54.477 52.037 -0.082 0.000 0.679 56 A CB -0.628 18.351 19.000 -0.035 0.000 0.795 56 A HN -0.260 7.745 8.150 -0.049 0.116 0.458 57 V N -1.072 118.755 119.914 -0.146 0.000 2.594 57 V HA -0.346 nan 4.120 nan 0.000 0.253 57 V C 1.738 177.676 176.094 -0.259 0.000 1.069 57 V CA 3.321 65.514 62.300 -0.179 0.000 1.082 57 V CB -1.123 30.629 31.823 -0.120 0.000 0.680 57 V HN -0.317 7.631 8.190 -0.116 0.172 0.469 58 c N -0.490 117.895 118.600 -0.358 0.000 2.430 58 c HA -0.227 nan 4.570 nan 0.000 0.288 58 c C 1.051 174.691 174.090 -0.750 0.000 1.448 58 c CA 2.691 58.608 56.329 -0.688 0.000 1.784 58 c CB -1.692 40.473 42.510 -0.576 0.000 1.776 58 c HN -0.250 7.776 8.230 -0.288 0.031 0.547 59 S N -1.181 114.299 115.700 -0.368 0.000 2.602 59 S HA 0.073 nan 4.470 nan 0.000 0.240 59 S C -0.593 173.928 174.600 -0.132 0.000 0.992 59 S CA 0.005 58.083 58.200 -0.204 0.000 0.971 59 S CB 0.245 63.388 63.200 -0.095 0.000 0.855 59 S HN -0.205 7.752 8.310 -0.288 0.180 0.481 60 Q N 1.668 121.337 119.800 -0.218 0.000 3.078 60 Q HA 0.244 nan 4.340 nan 0.000 0.209 60 Q C -0.887 175.052 176.000 -0.103 0.000 1.169 60 Q CA -0.744 54.798 55.803 -0.434 0.000 0.335 60 Q CB 1.428 29.592 28.738 -0.956 0.000 5.772 60 Q HN -0.332 7.612 8.270 -0.257 0.172 0.311 61 K N 1.531 121.830 120.400 -0.167 0.000 2.315 61 K HA -0.022 nan 4.320 nan 0.000 0.291 61 K C -0.973 175.659 176.600 0.052 0.000 1.074 61 K CA -1.075 55.252 56.287 0.066 0.000 0.936 61 K CB -0.233 32.309 32.500 0.070 0.000 1.049 61 K HN -0.291 7.706 8.250 -0.423 0.000 0.471 62 N N 5.489 124.214 118.700 0.041 0.000 2.475 62 N HA 0.053 nan 4.740 nan 0.000 0.267 62 N C -1.097 174.290 175.510 -0.204 0.000 1.169 62 N CA 1.030 53.928 53.050 -0.254 0.000 0.947 62 N CB 0.692 39.079 38.487 -0.166 0.000 1.061 62 N HN 0.070 8.523 8.380 0.122 0.000 0.466 63 V N 1.098 120.842 119.914 -0.283 0.000 3.181 63 V HA 0.481 nan 4.120 nan 0.000 0.308 63 V C -2.371 173.607 176.094 -0.193 0.000 1.214 63 V CA -2.473 59.720 62.300 -0.178 0.000 1.053 63 V CB 4.297 36.040 31.823 -0.134 0.000 1.069 63 V HN 0.441 8.255 8.190 -0.447 0.108 0.441 64 A N -0.754 121.988 122.820 -0.129 0.000 2.371 64 A HA 0.478 nan 4.320 nan 0.000 0.257 64 A C -0.132 177.388 177.584 -0.107 0.000 1.089 64 A CA -0.695 51.275 52.037 -0.112 0.000 0.794 64 A CB 0.712 19.666 19.000 -0.077 0.000 1.029 64 A HN 0.173 8.260 8.150 -0.104 0.000 0.488 65 c N 0.587 119.128 118.600 -0.098 0.000 2.500 65 c HA 0.161 nan 4.570 nan 0.000 0.367 65 c C 1.681 175.732 174.090 -0.065 0.000 1.283 65 c CA -0.133 56.145 56.329 -0.086 0.000 2.456 65 c CB 1.167 43.632 42.510 -0.075 0.000 2.457 65 c HN 0.545 8.607 8.230 -0.095 0.111 0.632 66 K N 2.962 123.328 120.400 -0.057 0.000 2.103 66 K HA -0.381 nan 4.320 nan 0.000 0.207 66 K C 0.962 177.539 176.600 -0.038 0.000 1.048 66 K CA 3.141 59.403 56.287 -0.041 0.000 0.930 66 K CB -0.035 32.446 32.500 -0.031 0.000 0.716 66 K HN 0.354 9.007 8.250 -0.062 -0.441 0.444 67 N N -3.609 115.063 118.700 -0.046 0.000 2.521 67 N HA -0.046 nan 4.740 nan 0.000 0.188 67 N C 0.731 176.218 175.510 -0.037 0.000 1.146 67 N CA -0.338 52.687 53.050 -0.042 0.000 0.893 67 N CB -0.552 37.903 38.487 -0.053 0.000 0.975 67 N HN -0.212 8.117 8.380 -0.054 0.019 0.451 68 G N -1.433 107.343 108.800 -0.040 0.000 2.258 68 G HA2 -0.445 nan 3.960 nan 0.000 0.233 68 G HA3 -0.445 nan 3.960 nan 0.000 0.233 68 G C -0.158 174.718 174.900 -0.039 0.000 1.006 68 G CA -0.096 44.982 45.100 -0.036 0.000 0.620 68 G HN -0.173 7.899 8.290 -0.045 0.191 0.511 69 Q N 0.346 120.122 119.800 -0.040 0.000 2.524 69 Q HA 0.008 nan 4.340 nan 0.000 0.246 69 Q C -0.430 175.536 176.000 -0.056 0.000 1.063 69 Q CA 0.638 56.419 55.803 -0.036 0.000 0.945 69 Q CB 0.689 29.411 28.738 -0.027 0.000 1.292 69 Q HN -0.416 8.008 8.270 -0.042 -0.179 0.518 70 T N 0.251 114.772 114.554 -0.056 0.000 3.331 70 T HA 0.153 nan 4.350 nan 0.000 0.282 70 T C -1.083 173.536 174.700 -0.135 0.000 1.010 70 T CA 0.000 62.041 62.100 -0.099 0.000 0.928 70 T CB -1.108 67.711 68.868 -0.083 0.000 1.154 70 T HN 0.359 8.579 8.240 -0.033 0.000 0.516 71 N N -0.143 118.507 118.700 -0.084 0.000 2.327 71 N HA 0.075 nan 4.740 nan 0.000 0.231 71 N C -1.407 174.022 175.510 -0.135 0.000 1.130 71 N CA -1.140 51.899 53.050 -0.019 0.000 0.845 71 N CB -0.427 38.139 38.487 0.132 0.000 1.073 71 N HN -0.078 8.204 8.380 -0.057 0.064 0.496 72 c N -0.672 117.731 118.600 -0.328 0.000 2.366 72 c HA 0.725 nan 4.570 nan 0.000 0.345 72 c C -1.648 172.074 174.090 -0.614 0.000 1.209 72 c CA 0.370 56.519 56.329 -0.300 0.000 2.050 72 c CB 1.689 44.083 42.510 -0.194 0.000 2.359 72 c HN -0.608 7.335 8.230 -0.317 0.096 0.527 73 Y N 0.248 120.470 120.300 -0.130 0.000 2.421 73 Y HA 0.321 nan 4.550 nan 0.000 0.339 73 Y C -2.369 173.437 175.900 -0.157 0.000 0.996 73 Y CA -1.308 56.712 58.100 -0.133 0.000 1.046 73 Y CB 3.723 42.095 38.460 -0.147 0.000 1.226 73 Y HN 0.989 9.259 8.280 -0.016 0.000 0.445 74 Q N 2.744 122.530 119.800 -0.022 0.000 2.245 74 Q HA 0.627 nan 4.340 nan 0.000 0.256 74 Q C -0.867 175.089 176.000 -0.075 0.000 0.942 74 Q CA -2.755 53.017 55.803 -0.051 0.000 0.896 74 Q CB 3.594 32.297 28.738 -0.057 0.000 1.272 74 Q HN 0.947 9.084 8.270 -0.021 0.120 0.442 75 S N 5.269 120.961 115.700 -0.013 0.000 2.562 75 S HA 0.021 nan 4.470 nan 0.000 0.281 75 S C 0.273 174.962 174.600 0.147 0.000 1.333 75 S CA 0.478 58.672 58.200 -0.009 0.000 1.052 75 S CB 0.651 63.889 63.200 0.064 0.000 0.884 75 S HN 0.252 8.577 8.310 0.025 0.000 0.506 76 Y N 2.726 123.117 120.300 0.152 0.000 2.200 76 Y HA -0.210 nan 4.550 nan 0.000 0.290 76 Y C 0.405 176.459 175.900 0.257 0.000 1.137 76 Y CA 2.539 60.733 58.100 0.156 0.000 1.163 76 Y CB 0.039 38.553 38.460 0.090 0.000 0.988 76 Y HN 0.543 9.127 8.280 -0.078 -0.351 0.518 77 S N -3.820 112.071 115.700 0.318 0.000 2.739 77 S HA 0.295 nan 4.470 nan 0.000 0.306 77 S C -1.316 173.191 174.600 -0.155 0.000 1.115 77 S CA -1.895 56.370 58.200 0.109 0.000 0.985 77 S CB 1.559 64.809 63.200 0.083 0.000 1.133 77 S HN -0.348 8.121 8.310 0.265 0.000 0.541 78 T N -2.287 112.079 114.554 -0.312 0.000 2.849 78 T HA 0.394 nan 4.350 nan 0.000 0.284 78 T C -0.831 173.808 174.700 -0.101 0.000 1.004 78 T CA -0.938 60.962 62.100 -0.334 0.000 1.021 78 T CB 0.948 69.641 68.868 -0.292 0.000 1.013 78 T HN 0.022 8.136 8.240 -0.210 0.000 0.527 79 M N -0.366 119.209 119.600 -0.042 0.000 2.593 79 M HA 0.309 nan 4.480 nan 0.000 0.290 79 M C -1.675 174.658 176.300 0.055 0.000 1.244 79 M CA -0.894 54.423 55.300 0.029 0.000 0.857 79 M CB 5.163 37.804 32.600 0.069 0.000 1.738 79 M HN 0.579 8.727 8.290 -0.053 0.110 0.461 80 S N 1.101 116.850 115.700 0.082 0.000 2.448 80 S HA 0.478 nan 4.470 nan 0.000 0.279 80 S C -0.939 173.783 174.600 0.202 0.000 1.195 80 S CA -0.326 57.941 58.200 0.112 0.000 1.051 80 S CB -0.041 63.217 63.200 0.097 0.000 0.948 80 S HN 0.429 9.180 8.310 0.082 -0.391 0.493 81 I N 1.938 122.622 120.570 0.189 0.000 3.042 81 I HA 0.970 nan 4.170 nan 0.000 0.310 81 I C -2.135 174.108 176.117 0.210 0.000 1.117 81 I CA -2.279 59.134 61.300 0.187 0.000 1.003 81 I CB 4.213 42.290 38.000 0.128 0.000 1.228 81 I HN 0.456 8.747 8.210 0.135 0.000 0.443 82 T N 3.724 118.401 114.554 0.207 0.000 2.847 82 T HA 0.414 nan 4.350 nan 0.000 0.291 82 T C -2.212 172.599 174.700 0.185 0.000 0.998 82 T CA -0.154 62.082 62.100 0.226 0.000 0.967 82 T CB 0.982 70.061 68.868 0.353 0.000 0.954 82 T HN 0.506 8.830 8.240 0.140 0.000 0.441 83 D N 6.315 126.795 120.400 0.133 0.000 2.277 83 D HA 0.474 nan 4.640 nan 0.000 0.249 83 D C -1.524 174.857 176.300 0.135 0.000 1.134 83 D CA -0.869 53.189 54.000 0.097 0.000 0.863 83 D CB 2.205 43.057 40.800 0.087 0.000 1.143 83 D HN 0.511 8.954 8.370 0.122 0.000 0.458 84 c N 5.877 124.545 118.600 0.114 0.000 2.281 84 c HA 0.586 nan 4.570 nan 0.000 0.323 84 c C -1.772 172.430 174.090 0.186 0.000 1.270 84 c CA -1.406 55.007 56.329 0.140 0.000 1.559 84 c CB 0.527 43.055 42.510 0.031 0.000 2.239 84 c HN 0.801 9.061 8.230 0.050 0.000 0.488 85 R N 4.241 124.897 120.500 0.260 0.000 2.513 85 R HA 0.481 nan 4.340 nan 0.000 0.301 85 R C -1.853 174.599 176.300 0.254 0.000 0.968 85 R CA -1.727 54.519 56.100 0.243 0.000 0.872 85 R CB 3.866 34.245 30.300 0.133 0.000 1.177 85 R HN 0.617 9.034 8.270 0.246 0.000 0.444 86 E N 6.809 127.103 120.200 0.157 0.000 2.452 86 E HA -0.231 nan 4.350 nan 0.000 0.261 86 E C -0.908 175.626 176.600 -0.110 0.000 0.987 86 E CA 1.146 57.412 56.400 -0.223 0.000 0.926 86 E CB 0.942 30.487 29.700 -0.258 0.000 0.934 86 E HN 0.085 8.576 8.360 0.218 0.000 0.452 87 T N 6.609 121.074 114.554 -0.149 0.000 2.828 87 T HA 0.079 nan 4.350 nan 0.000 0.290 87 T C 1.899 176.559 174.700 -0.066 0.000 1.019 87 T CA -0.566 61.492 62.100 -0.069 0.000 1.031 87 T CB 0.507 69.341 68.868 -0.056 0.000 1.001 87 T HN 0.202 8.289 8.240 -0.255 0.000 0.531 88 G N 3.621 112.400 108.800 -0.035 0.000 2.471 88 G HA2 -0.092 nan 3.960 nan 0.000 0.219 88 G HA3 -0.092 nan 3.960 nan 0.000 0.219 88 G C -0.099 174.782 174.900 -0.032 0.000 1.125 88 G CA 1.138 46.221 45.100 -0.028 0.000 0.775 88 G HN 0.571 8.847 8.290 -0.022 0.000 0.548 89 S N -1.435 114.242 115.700 -0.038 0.000 2.501 89 S HA -0.075 nan 4.470 nan 0.000 0.220 89 S C 0.420 174.991 174.600 -0.048 0.000 0.997 89 S CA -0.345 57.834 58.200 -0.035 0.000 0.919 89 S CB 0.498 63.681 63.200 -0.029 0.000 0.778 89 S HN -0.410 7.837 8.310 -0.040 0.038 0.523 90 S N 1.960 117.612 115.700 -0.079 0.000 2.563 90 S HA -0.229 nan 4.470 nan 0.000 0.294 90 S C -0.722 173.842 174.600 -0.060 0.000 1.279 90 S CA 1.367 59.504 58.200 -0.105 0.000 1.069 90 S CB 0.185 63.260 63.200 -0.209 0.000 0.828 90 S HN -0.724 7.380 8.310 -0.088 0.153 0.497 91 K N 7.517 127.894 120.400 -0.038 0.000 2.581 91 K HA 0.178 nan 4.320 nan 0.000 0.249 91 K C -1.934 174.691 176.600 0.042 0.000 0.966 91 K CA -1.408 54.886 56.287 0.012 0.000 0.811 91 K CB 3.121 35.625 32.500 0.007 0.000 1.223 91 K HN -0.389 7.829 8.250 -0.054 0.000 0.438 92 Y N 5.029 125.310 120.300 -0.032 0.000 2.702 92 Y HA -0.154 nan 4.550 nan 0.000 0.336 92 Y C -1.233 174.659 175.900 -0.013 0.000 1.235 92 Y CA -0.413 57.677 58.100 -0.017 0.000 1.492 92 Y CB 0.032 38.487 38.460 -0.008 0.000 1.308 92 Y HN 0.297 8.697 8.280 0.200 0.000 0.589 93 P HA 0.026 nan 4.420 nan 0.000 0.241 93 P C -1.125 175.942 177.300 -0.390 0.000 1.191 93 P CA 0.472 63.025 63.100 -0.913 0.000 0.771 93 P CB 0.558 31.858 31.700 -0.667 0.000 0.929 94 N N 0.857 119.438 118.700 -0.198 0.000 3.188 94 N HA 0.104 nan 4.740 nan 0.000 0.279 94 N C -1.147 174.315 175.510 -0.079 0.000 1.213 94 N CA -0.484 52.500 53.050 -0.111 0.000 1.138 94 N CB -0.690 37.749 38.487 -0.080 0.000 1.417 94 N HN -0.259 7.959 8.380 -0.165 0.063 0.526 95 c N 1.466 120.032 118.600 -0.056 0.000 2.632 95 c HA -0.034 nan 4.570 nan 0.000 0.415 95 c C -0.545 173.485 174.090 -0.101 0.000 1.332 95 c CA -0.131 56.156 56.329 -0.070 0.000 1.874 95 c CB -1.906 40.661 42.510 0.096 0.000 2.596 95 c HN -0.367 7.787 8.230 -0.058 0.042 0.590 96 A N 6.082 128.727 122.820 -0.292 0.000 2.371 96 A HA 0.604 nan 4.320 nan 0.000 0.311 96 A C -2.534 174.803 177.584 -0.411 0.000 1.068 96 A CA -1.052 50.873 52.037 -0.187 0.000 0.744 96 A CB 2.982 21.920 19.000 -0.104 0.000 1.239 96 A HN 0.560 8.474 8.150 -0.392 0.000 0.435 97 Y N 0.719 121.032 120.300 0.021 0.000 2.545 97 Y HA 0.468 nan 4.550 nan 0.000 0.348 97 Y C -1.270 174.654 175.900 0.041 0.000 1.002 97 Y CA -1.062 57.059 58.100 0.034 0.000 1.039 97 Y CB 4.354 42.839 38.460 0.043 0.000 1.271 97 Y HN 0.548 9.247 8.280 0.178 -0.311 0.467 98 K N 2.459 122.983 120.400 0.207 0.000 2.183 98 K HA 0.306 nan 4.320 nan 0.000 0.274 98 K C -1.025 175.677 176.600 0.170 0.000 1.009 98 K CA -1.882 54.490 56.287 0.143 0.000 0.888 98 K CB 1.889 34.449 32.500 0.100 0.000 1.078 98 K HN 0.796 9.066 8.250 0.221 0.112 0.459 99 T N 6.892 121.535 114.554 0.148 0.000 2.767 99 T HA 0.403 nan 4.350 nan 0.000 0.288 99 T C -0.734 174.033 174.700 0.112 0.000 0.963 99 T CA -0.135 62.061 62.100 0.160 0.000 1.019 99 T CB 1.118 70.092 68.868 0.176 0.000 0.923 99 T HN 0.374 8.689 8.240 0.125 0.000 0.468 100 T N 9.625 124.247 114.554 0.112 0.000 2.847 100 T HA 0.310 nan 4.350 nan 0.000 0.291 100 T C -1.899 172.842 174.700 0.069 0.000 0.998 100 T CA -0.201 61.946 62.100 0.078 0.000 0.967 100 T CB 2.113 71.027 68.868 0.078 0.000 0.954 100 T HN 0.382 8.707 8.240 0.141 0.000 0.441 101 Q N 7.200 127.020 119.800 0.033 0.000 2.256 101 Q HA 0.564 nan 4.340 nan 0.000 0.254 101 Q C -1.443 174.572 176.000 0.025 0.000 0.916 101 Q CA -0.867 54.942 55.803 0.011 0.000 0.932 101 Q CB 1.077 29.785 28.738 -0.049 0.000 1.207 101 Q HN 0.329 8.613 8.270 0.024 0.000 0.426 102 A N 6.152 128.998 122.820 0.043 0.000 2.588 102 A HA 0.331 nan 4.320 nan 0.000 0.290 102 A C -2.993 174.618 177.584 0.046 0.000 1.136 102 A CA -0.517 51.546 52.037 0.043 0.000 0.681 102 A CB 3.620 22.655 19.000 0.058 0.000 1.282 102 A HN 0.871 9.057 8.150 0.059 0.000 0.421 103 N N -1.295 117.425 118.700 0.033 0.000 2.576 103 N HA 0.520 nan 4.740 nan 0.000 0.269 103 N C -1.549 173.962 175.510 0.002 0.000 1.058 103 N CA 0.072 53.132 53.050 0.016 0.000 0.860 103 N CB 1.952 40.438 38.487 -0.003 0.000 1.249 103 N HN 0.240 8.639 8.380 0.031 0.000 0.525 104 K N 1.458 121.863 120.400 0.009 0.000 2.469 104 K HA 0.327 nan 4.320 nan 0.000 0.268 104 K C -1.642 174.940 176.600 -0.030 0.000 1.027 104 K CA -2.031 54.263 56.287 0.010 0.000 0.893 104 K CB 4.568 37.128 32.500 0.100 0.000 1.460 104 K HN 0.024 8.294 8.250 0.034 0.000 0.449 105 H N -0.424 118.684 119.070 0.064 0.000 2.582 105 H HA 0.336 nan 4.556 nan 0.000 0.345 105 H C -0.453 174.897 175.328 0.036 0.000 1.104 105 H CA 0.910 56.986 56.048 0.048 0.000 1.390 105 H CB 0.347 30.128 29.762 0.033 0.000 1.461 105 H HN 0.282 8.700 8.280 0.230 0.000 0.551 106 I N -2.808 117.834 120.570 0.119 0.000 2.607 106 I HA 0.897 nan 4.170 nan 0.000 0.305 106 I C -1.615 174.421 176.117 -0.135 0.000 0.995 106 I CA -1.485 59.807 61.300 -0.013 0.000 1.148 106 I CB 3.047 41.081 38.000 0.057 0.000 1.323 106 I HN 0.337 8.617 8.210 0.117 0.000 0.461 107 I N 2.748 123.111 120.570 -0.344 0.000 2.439 107 I HA 0.617 nan 4.170 nan 0.000 0.285 107 I C -1.366 174.496 176.117 -0.424 0.000 1.021 107 I CA -1.109 60.021 61.300 -0.283 0.000 1.091 107 I CB 1.080 38.952 38.000 -0.213 0.000 1.242 107 I HN 0.502 8.365 8.210 -0.579 0.000 0.439 108 V N 1.619 121.377 119.914 -0.260 0.000 2.960 108 V HA 0.921 nan 4.120 nan 0.000 0.315 108 V C -2.032 173.991 176.094 -0.119 0.000 1.087 108 V CA -3.717 58.451 62.300 -0.220 0.000 0.982 108 V CB 3.509 35.200 31.823 -0.219 0.000 1.039 108 V HN 0.637 8.728 8.190 -0.165 0.000 0.437 109 A N 0.476 123.246 122.820 -0.083 0.000 2.274 109 A HA 0.743 nan 4.320 nan 0.000 0.309 109 A C -1.637 175.863 177.584 -0.140 0.000 1.226 109 A CA -2.064 49.959 52.037 -0.025 0.000 0.853 109 A CB 1.267 20.336 19.000 0.115 0.000 1.146 109 A HN 0.575 8.580 8.150 -0.054 0.112 0.518 110 c N 4.091 122.581 118.600 -0.184 0.000 2.411 110 c HA 0.776 nan 4.570 nan 0.000 0.330 110 c C -1.058 172.759 174.090 -0.456 0.000 1.224 110 c CA -0.958 55.038 56.329 -0.554 0.000 1.770 110 c CB 0.996 42.839 42.510 -1.111 0.000 2.297 110 c HN 0.524 8.737 8.230 -0.027 0.000 0.507 111 E N 0.333 120.328 120.200 -0.341 0.000 2.449 111 E HA 0.176 nan 4.350 nan 0.000 0.278 111 E C -1.023 175.648 176.600 0.118 0.000 0.992 111 E CA -1.220 55.197 56.400 0.028 0.000 0.807 111 E CB 4.792 34.504 29.700 0.019 0.000 1.350 111 E HN 0.444 8.560 8.360 -0.406 0.000 0.462 112 G N 0.067 108.979 108.800 0.187 0.000 2.693 112 G HA2 -0.342 nan 3.960 nan 0.000 0.226 112 G HA3 -0.342 nan 3.960 nan 0.000 0.226 112 G C -2.096 172.892 174.900 0.147 0.000 1.354 112 G CA 0.060 45.236 45.100 0.126 0.000 0.873 112 G HN 0.141 8.548 8.290 0.194 0.000 0.562 113 N N -0.191 118.552 118.700 0.071 0.000 2.571 113 N HA 0.306 nan 4.740 nan 0.000 0.286 113 N C -2.060 173.466 175.510 0.027 0.000 1.138 113 N CA -1.008 52.068 53.050 0.044 0.000 0.859 113 N CB 1.382 39.876 38.487 0.012 0.000 1.414 113 N HN 0.407 8.818 8.380 0.050 0.000 0.529 114 P HA 0.031 nan 4.420 nan 0.000 0.268 114 P C -1.822 175.526 177.300 0.081 0.000 1.205 114 P CA -0.273 62.850 63.100 0.038 0.000 0.771 114 P CB 0.782 32.490 31.700 0.013 0.000 0.858 115 Y N 4.149 124.403 120.300 -0.077 0.000 2.697 115 Y HA -0.173 nan 4.550 nan 0.000 0.349 115 Y C -0.945 174.874 175.900 -0.135 0.000 1.120 115 Y CA 0.154 58.194 58.100 -0.100 0.000 1.468 115 Y CB -0.369 38.020 38.460 -0.117 0.000 1.182 115 Y HN -0.123 8.260 8.280 0.171 0.000 0.525 116 V N 2.868 122.645 119.914 -0.227 0.000 3.102 116 V HA 0.638 nan 4.120 nan 0.000 0.312 116 V C -2.383 173.442 176.094 -0.447 0.000 1.135 116 V CA -4.816 57.304 62.300 -0.300 0.000 1.022 116 V CB 2.665 34.376 31.823 -0.186 0.000 1.056 116 V HN 0.351 8.430 8.190 -0.185 0.000 0.436 117 P HA 0.162 nan 4.420 nan 0.000 0.271 117 P C -1.107 175.653 177.300 -0.901 0.000 1.226 117 P CA 0.389 63.002 63.100 -0.811 0.000 0.765 117 P CB 0.122 31.168 31.700 -1.091 0.000 0.835 118 V N 1.927 121.470 119.914 -0.619 0.000 3.484 118 V HA 0.191 nan 4.120 nan 0.000 0.252 118 V C -0.141 175.738 176.094 -0.358 0.000 1.282 118 V CA 0.779 62.802 62.300 -0.461 0.000 1.104 118 V CB 1.423 32.948 31.823 -0.497 0.000 0.868 118 V HN 0.774 8.662 8.190 -0.504 0.000 0.457 119 H N -2.464 116.664 119.070 0.096 0.000 2.768 119 H HA 0.368 nan 4.556 nan 0.000 0.371 119 H C -2.161 173.313 175.328 0.243 0.000 1.151 119 H CA -1.723 54.465 56.048 0.234 0.000 1.165 119 H CB 3.568 33.385 29.762 0.091 0.000 1.722 119 H HN -0.576 7.602 8.280 -0.170 0.000 0.543 120 F N 2.650 122.672 119.950 0.120 0.000 2.385 120 F HA 0.068 nan 4.527 nan 0.000 0.360 120 F C -1.394 174.367 175.800 -0.066 0.000 1.122 120 F CA -0.979 56.954 58.000 -0.111 0.000 1.090 120 F CB 1.242 39.722 39.000 -0.867 0.000 1.150 120 F HN 0.563 9.050 8.300 0.312 0.000 0.472 121 D N 7.035 127.236 120.400 -0.332 0.000 2.197 121 D HA 0.076 nan 4.640 nan 0.000 0.212 121 D C -0.989 175.234 176.300 -0.128 0.000 0.963 121 D CA 1.752 55.651 54.000 -0.167 0.000 0.864 121 D CB 2.260 42.958 40.800 -0.170 0.000 1.009 121 D HN 0.483 8.518 8.370 -0.558 0.000 0.479 122 A N -3.008 119.603 122.820 -0.348 0.000 2.490 122 A HA 0.258 nan 4.320 nan 0.000 0.292 122 A C -3.189 174.340 177.584 -0.092 0.000 1.047 122 A CA 0.072 52.077 52.037 -0.053 0.000 0.632 122 A CB 2.014 21.004 19.000 -0.017 0.000 1.323 122 A HN -0.484 7.205 8.150 -0.767 0.000 0.448 123 S N -1.805 113.977 115.700 0.137 0.000 2.521 123 S HA 0.859 nan 4.470 nan 0.000 0.295 123 S C -1.262 173.407 174.600 0.115 0.000 1.098 123 S CA -1.633 56.664 58.200 0.162 0.000 0.999 123 S CB 2.532 65.894 63.200 0.270 0.000 1.034 123 S HN -0.159 8.251 8.310 0.167 0.000 0.483 124 V N 0.000 119.989 119.914 0.124 0.000 2.409 124 V HA 0.000 nan 4.120 nan 0.000 0.244 124 V CA 0.000 62.367 62.300 0.112 0.000 1.235 124 V CB 0.000 31.852 31.823 0.049 0.000 1.184 124 V HN 0.000 8.173 8.190 0.155 0.110 0.556