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 2p4a_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 0.000 176.611 176.600 0.019 0.000 0.988 1 K CA 0.000 56.296 56.287 0.015 0.000 0.838 1 K CB 0.000 32.509 32.500 0.015 0.000 1.064 2 E N 2.343 122.555 120.200 0.021 0.000 2.324 2 E HA 0.050 4.399 4.350 -0.001 0.000 0.271 2 E C -0.236 176.383 176.600 0.032 0.000 1.028 2 E CA -0.076 56.339 56.400 0.026 0.000 0.890 2 E CB 0.718 30.434 29.700 0.026 0.000 1.004 2 E HN 0.552 nan 8.360 nan 0.000 0.431 3 T N 1.378 115.954 114.554 0.036 0.000 2.813 3 T HA 0.276 4.625 4.350 -0.001 0.000 0.297 3 T C 1.226 175.959 174.700 0.054 0.000 1.036 3 T CA -0.156 61.968 62.100 0.039 0.000 1.044 3 T CB 1.538 70.428 68.868 0.036 0.000 0.993 3 T HN 0.501 nan 8.240 nan 0.000 0.535 4 A N 1.545 124.398 122.820 0.055 0.000 1.902 4 A HA 0.164 4.483 4.320 -0.001 0.000 0.217 4 A C 2.668 180.315 177.584 0.105 0.000 1.181 4 A CA 1.830 53.913 52.037 0.078 0.000 0.623 4 A CB -1.540 17.495 19.000 0.059 0.000 0.818 4 A HN 1.264 nan 8.150 nan 0.000 0.443 5 A N -0.230 122.634 122.820 0.072 0.000 1.902 5 A HA 0.172 4.491 4.320 -0.001 0.000 0.217 5 A C 2.485 180.153 177.584 0.139 0.000 1.181 5 A CA 2.071 54.156 52.037 0.080 0.000 0.623 5 A CB -0.937 18.082 19.000 0.031 0.000 0.818 5 A HN 1.043 nan 8.150 nan 0.000 0.443 6 A N -0.307 122.574 122.820 0.101 0.000 1.929 6 A HA -0.098 4.222 4.320 -0.001 0.000 0.216 6 A C 2.096 179.738 177.584 0.097 0.000 1.176 6 A CA 1.852 53.944 52.037 0.092 0.000 0.628 6 A CB -0.416 18.619 19.000 0.058 0.000 0.816 6 A HN 0.563 nan 8.150 nan 0.000 0.444 7 K N -1.180 119.280 120.400 0.101 0.000 2.063 7 K HA -0.189 4.130 4.320 -0.001 0.000 0.208 7 K C 1.779 178.443 176.600 0.107 0.000 1.048 7 K CA 1.826 58.163 56.287 0.082 0.000 0.928 7 K CB -0.375 32.179 32.500 0.089 0.000 0.713 7 K HN 0.413 nan 8.250 nan 0.000 0.442 8 F N 1.994 121.989 119.950 0.074 0.000 2.134 8 F HA -0.154 4.373 4.527 -0.001 0.000 0.299 8 F C 1.815 177.679 175.800 0.106 0.000 1.097 8 F CA 1.680 59.770 58.000 0.150 0.000 1.264 8 F CB 0.036 39.120 39.000 0.141 0.000 1.001 8 F HN 0.146 nan 8.300 nan 0.000 0.479 9 E N -0.009 120.319 120.200 0.214 0.000 2.077 9 E HA -0.261 4.088 4.350 -0.001 0.000 0.193 9 E C 2.307 178.896 176.600 -0.018 0.000 0.989 9 E CA 1.232 57.697 56.400 0.108 0.000 0.800 9 E CB -0.289 29.495 29.700 0.141 0.000 0.746 9 E HN 0.413 nan 8.360 nan 0.000 0.452 10 R N 0.982 121.466 120.500 -0.027 0.000 2.075 10 R HA -0.146 4.194 4.340 -0.001 0.000 0.232 10 R C 2.120 178.343 176.300 -0.129 0.000 1.126 10 R CA 1.459 57.529 56.100 -0.049 0.000 0.963 10 R CB 0.083 30.362 30.300 -0.035 0.000 0.858 10 R HN 0.175 nan 8.270 nan 0.000 0.435 11 Q N -1.447 118.159 119.800 -0.324 0.000 2.269 11 Q HA -0.067 4.273 4.340 -0.001 0.000 0.201 11 Q C 0.789 176.145 176.000 -1.073 0.000 0.946 11 Q CA 0.832 56.221 55.803 -0.691 0.000 0.877 11 Q CB 0.478 28.659 28.738 -0.927 0.000 0.963 11 Q HN 0.592 nan 8.270 nan 0.000 0.472 12 H N -2.238 116.516 119.070 -0.525 0.000 3.535 12 H HA 0.250 4.805 4.556 -0.001 0.000 0.260 12 H C -0.011 175.117 175.328 -0.333 0.000 1.173 12 H CA -0.051 55.585 56.048 -0.688 0.000 1.168 12 H CB 0.964 30.078 29.762 -1.080 0.000 1.568 12 H HN 0.078 nan 8.280 nan 0.000 0.602 13 M N 1.501 121.067 119.600 -0.057 0.000 2.180 13 M HA 0.226 4.705 4.480 -0.001 0.000 0.350 13 M C -0.527 175.839 176.300 0.110 0.000 1.125 13 M CA -0.245 55.082 55.300 0.045 0.000 1.031 13 M CB 1.582 34.226 32.600 0.072 0.000 1.623 13 M HN -0.019 nan 8.290 nan 0.000 0.451 14 D N 1.148 121.610 120.400 0.103 0.000 2.517 14 D HA 0.308 4.947 4.640 -0.001 0.000 0.263 14 D C 0.069 176.469 176.300 0.166 0.000 1.233 14 D CA -0.041 54.035 54.000 0.127 0.000 0.849 14 D CB 0.774 41.679 40.800 0.175 0.000 1.261 14 D HN 0.424 nan 8.370 nan 0.000 0.516 15 S N -0.146 115.620 115.700 0.111 0.000 2.515 15 S HA -0.115 4.354 4.470 -0.001 0.000 0.231 15 S C 2.028 176.679 174.600 0.086 0.000 0.987 15 S CA 0.772 59.032 58.200 0.101 0.000 0.936 15 S CB 0.026 63.270 63.200 0.073 0.000 0.766 15 S HN 0.572 nan 8.310 nan 0.000 0.528 16 S N 1.709 117.456 115.700 0.078 0.000 2.419 16 S HA -0.072 4.397 4.470 -0.001 0.000 0.233 16 S C 1.023 175.643 174.600 0.033 0.000 1.016 16 S CA 0.970 59.198 58.200 0.047 0.000 0.974 16 S CB -0.653 62.568 63.200 0.035 0.000 0.786 16 S HN 0.588 nan 8.310 nan 0.000 0.492 17 T N -1.016 113.562 114.554 0.040 0.000 2.924 17 T HA 0.631 4.981 4.350 -0.001 0.000 0.291 17 T C 0.792 175.436 174.700 -0.093 0.000 1.045 17 T CA -0.190 61.877 62.100 -0.055 0.000 1.015 17 T CB 1.796 70.587 68.868 -0.129 0.000 1.103 17 T HN 0.191 nan 8.240 nan 0.000 0.496 18 S N 0.139 115.754 115.700 -0.143 0.000 2.501 18 S HA 0.546 5.015 4.470 -0.001 0.000 0.220 18 S C 0.776 175.223 174.600 -0.254 0.000 0.997 18 S CA 0.077 58.212 58.200 -0.110 0.000 0.919 18 S CB -0.380 62.776 63.200 -0.073 0.000 0.778 18 S HN 1.485 nan 8.310 nan 0.000 0.523 19 A N 0.187 122.677 122.820 -0.550 0.000 2.566 19 A HA 0.767 5.086 4.320 -0.001 0.000 0.290 19 A C -0.648 176.392 177.584 -0.906 0.000 1.071 19 A CA -0.540 51.043 52.037 -0.758 0.000 0.658 19 A CB 0.093 18.898 19.000 -0.324 0.000 1.285 19 A HN 1.035 nan 8.150 nan 0.000 0.427 20 A N 0.473 122.769 122.820 -0.873 0.000 2.545 20 A HA 0.450 4.769 4.320 -0.001 0.000 0.253 20 A C 1.091 178.415 177.584 -0.434 0.000 1.074 20 A CA 0.866 52.348 52.037 -0.925 0.000 0.760 20 A CB -0.051 18.544 19.000 -0.674 0.000 1.005 20 A HN 1.626 nan 8.150 nan 0.000 0.506 21 S N 0.863 116.399 115.700 -0.274 0.000 2.528 21 S HA 0.195 4.664 4.470 -0.001 0.000 0.219 21 S C 0.816 175.385 174.600 -0.052 0.000 0.985 21 S CA 0.716 58.840 58.200 -0.126 0.000 0.914 21 S CB -0.412 62.745 63.200 -0.072 0.000 0.776 21 S HN 1.482 nan 8.310 nan 0.000 0.526 22 S N -0.678 115.018 115.700 -0.007 0.000 2.625 22 S HA 0.367 4.837 4.470 -0.001 0.000 0.271 22 S C 0.782 175.413 174.600 0.051 0.000 1.161 22 S CA 0.120 58.332 58.200 0.020 0.000 0.820 22 S CB 0.967 64.185 63.200 0.031 0.000 1.137 22 S HN 0.184 nan 8.310 nan 0.000 0.470 23 S N 0.808 116.534 115.700 0.043 0.000 2.469 23 S HA -0.090 4.380 4.470 -0.001 0.000 0.238 23 S C 1.092 175.741 174.600 0.081 0.000 0.998 23 S CA 1.517 59.751 58.200 0.058 0.000 0.957 23 S CB -0.836 62.388 63.200 0.039 0.000 0.764 23 S HN 0.746 nan 8.310 nan 0.000 0.514 24 N N 0.064 118.810 118.700 0.077 0.000 2.336 24 N HA 0.130 4.869 4.740 -0.001 0.000 0.189 24 N C 0.942 176.498 175.510 0.076 0.000 1.113 24 N CA -0.142 52.948 53.050 0.068 0.000 0.858 24 N CB -0.424 38.083 38.487 0.034 0.000 0.970 24 N HN 0.568 nan 8.380 nan 0.000 0.471 25 Y N 0.140 120.424 120.300 -0.026 0.000 2.097 25 Y HA -0.317 4.232 4.550 -0.001 0.000 0.282 25 Y C 2.152 178.002 175.900 -0.085 0.000 1.152 25 Y CA 1.857 59.916 58.100 -0.068 0.000 1.136 25 Y CB -0.515 37.904 38.460 -0.068 0.000 0.975 25 Y HN 0.135 nan 8.280 nan 0.000 0.498 26 c N 1.048 119.703 118.600 0.091 0.000 2.429 26 c HA -0.192 4.377 4.570 -0.001 0.000 0.277 26 c C 2.498 176.509 174.090 -0.131 0.000 1.262 26 c CA 1.272 57.577 56.329 -0.040 0.000 1.733 26 c CB -1.377 41.201 42.510 0.113 0.000 2.010 26 c HN 0.654 nan 8.230 nan 0.000 0.483 27 N N 1.314 120.035 118.700 0.035 0.000 2.104 27 N HA -0.185 4.554 4.740 -0.001 0.000 0.190 27 N C 1.801 177.281 175.510 -0.049 0.000 1.024 27 N CA 2.063 55.163 53.050 0.084 0.000 0.853 27 N CB -0.673 37.875 38.487 0.102 0.000 1.008 27 N HN 0.802 nan 8.380 nan 0.000 0.424 28 Q N -0.014 119.705 119.800 -0.135 0.000 2.049 28 Q HA 0.067 4.406 4.340 -0.001 0.000 0.198 28 Q C 1.794 177.627 176.000 -0.279 0.000 0.971 28 Q CA 1.274 56.968 55.803 -0.182 0.000 0.833 28 Q CB -0.293 28.337 28.738 -0.181 0.000 0.896 28 Q HN 0.133 nan 8.270 nan 0.000 0.434 29 M N -0.480 118.832 119.600 -0.480 0.000 2.236 29 M HA 0.071 4.550 4.480 -0.001 0.000 0.266 29 M C 1.985 178.108 176.300 -0.296 0.000 1.070 29 M CA 1.068 56.009 55.300 -0.599 0.000 1.137 29 M CB -0.578 31.250 32.600 -1.287 0.000 1.378 29 M HN 0.351 nan 8.290 nan 0.000 0.426 30 M N 0.153 119.613 119.600 -0.234 0.000 2.117 30 M HA -0.194 4.286 4.480 -0.001 0.000 0.262 30 M C 2.108 178.354 176.300 -0.090 0.000 1.065 30 M CA 1.617 56.809 55.300 -0.180 0.000 1.114 30 M CB -1.303 30.982 32.600 -0.524 0.000 1.361 30 M HN 0.251 nan 8.290 nan 0.000 0.408 31 K N -0.167 120.189 120.400 -0.073 0.000 2.031 31 K HA -0.063 4.256 4.320 -0.001 0.000 0.205 31 K C 2.116 178.684 176.600 -0.053 0.000 1.049 31 K CA 1.571 57.839 56.287 -0.032 0.000 0.939 31 K CB 0.096 32.581 32.500 -0.024 0.000 0.717 31 K HN 0.117 nan 8.250 nan 0.000 0.438 32 S N 0.581 116.223 115.700 -0.096 0.000 2.399 32 S HA -0.024 4.445 4.470 -0.001 0.000 0.231 32 S C 1.421 175.976 174.600 -0.074 0.000 1.022 32 S CA 0.894 59.038 58.200 -0.095 0.000 0.983 32 S CB -0.066 63.048 63.200 -0.143 0.000 0.803 32 S HN 0.263 nan 8.310 nan 0.000 0.480 33 R N 1.550 122.009 120.500 -0.069 0.000 2.356 33 R HA 0.251 4.591 4.340 -0.001 0.000 0.234 33 R C -0.118 176.163 176.300 -0.032 0.000 0.929 33 R CA -0.108 55.970 56.100 -0.038 0.000 1.084 33 R CB -0.882 29.426 30.300 0.012 0.000 1.105 33 R HN 0.284 nan 8.270 nan 0.000 0.515 34 N N 0.282 118.967 118.700 -0.024 0.000 2.776 34 N HA -0.167 4.572 4.740 -0.001 0.000 0.249 34 N C 0.199 175.707 175.510 -0.004 0.000 1.111 34 N CA 0.585 53.630 53.050 -0.007 0.000 0.711 34 N CB -1.521 36.962 38.487 -0.007 0.000 1.065 34 N HN 0.296 nan 8.380 nan 0.000 0.556 35 L N -0.345 120.872 121.223 -0.011 0.000 2.628 35 L HA 0.141 4.480 4.340 -0.001 0.000 0.229 35 L C 1.488 178.391 176.870 0.055 0.000 1.137 35 L CA 1.110 55.943 54.840 -0.012 0.000 0.909 35 L CB 0.039 42.055 42.059 -0.071 0.000 1.137 35 L HN 0.282 nan 8.230 nan 0.000 0.470 36 T N -6.098 108.511 114.554 0.092 0.000 3.231 36 T HA 0.179 4.528 4.350 -0.001 0.000 0.292 36 T C 1.218 176.057 174.700 0.231 0.000 1.001 36 T CA -0.453 61.757 62.100 0.183 0.000 0.920 36 T CB 0.392 69.377 68.868 0.195 0.000 1.140 36 T HN 0.019 nan 8.240 nan 0.000 0.525 37 K N 1.306 121.800 120.400 0.156 0.000 2.001 37 K HA -0.029 4.290 4.320 -0.001 0.000 0.208 37 K C 1.314 178.070 176.600 0.259 0.000 1.048 37 K CA 1.798 58.182 56.287 0.162 0.000 0.932 37 K CB 0.076 32.625 32.500 0.081 0.000 0.715 37 K HN 0.243 nan 8.250 nan 0.000 0.437 38 D N -0.606 119.862 120.400 0.115 0.000 2.423 38 D HA 0.049 4.688 4.640 -0.001 0.000 0.212 38 D C -0.092 175.891 176.300 -0.528 0.000 1.060 38 D CA 0.416 54.377 54.000 -0.066 0.000 0.872 38 D CB 0.647 41.410 40.800 -0.062 0.000 1.012 38 D HN 0.144 nan 8.370 nan 0.000 0.503 39 R N -1.316 118.972 120.500 -0.353 0.000 2.747 39 R HA 0.475 4.814 4.340 -0.001 0.000 0.272 39 R C -1.265 175.042 176.300 0.011 0.000 1.032 39 R CA -0.683 55.140 56.100 -0.463 0.000 0.896 39 R CB 0.251 30.366 30.300 -0.309 0.000 1.253 39 R HN -0.233 nan 8.270 nan 0.000 0.461 40 c N 1.552 120.210 118.600 0.096 0.000 2.442 40 c HA 0.333 4.902 4.570 -0.001 0.000 0.362 40 c C 0.323 174.501 174.090 0.146 0.000 1.242 40 c CA -0.398 56.042 56.329 0.185 0.000 1.741 40 c CB -0.594 41.985 42.510 0.116 0.000 2.378 40 c HN 0.681 nan 8.230 nan 0.000 0.549 41 K N 4.827 125.333 120.400 0.177 0.000 2.453 41 K HA 0.025 4.345 4.320 -0.001 0.000 0.280 41 K C -1.492 175.235 176.600 0.211 0.000 1.045 41 K CA -0.637 55.728 56.287 0.130 0.000 1.059 41 K CB 0.706 33.243 32.500 0.063 0.000 0.901 41 K HN 0.378 nan 8.250 nan 0.000 0.475 42 P HA -0.112 nan 4.420 nan 0.000 0.216 42 P C -0.458 176.949 177.300 0.179 0.000 1.153 42 P CA 0.637 63.811 63.100 0.124 0.000 0.848 42 P CB 0.324 32.062 31.700 0.064 0.000 0.787 43 V N -1.169 118.823 119.914 0.130 0.000 2.925 43 V HA 0.557 4.677 4.120 -0.001 0.000 0.311 43 V C -0.707 175.393 176.094 0.010 0.000 1.104 43 V CA -0.608 61.750 62.300 0.096 0.000 0.954 43 V CB 2.171 34.035 31.823 0.068 0.000 1.022 43 V HN -0.060 nan 8.190 nan 0.000 0.427 44 N N 0.381 119.036 118.700 -0.074 0.000 2.504 44 N HA 0.594 5.333 4.740 -0.001 0.000 0.268 44 N C -1.367 173.932 175.510 -0.352 0.000 1.184 44 N CA -0.282 52.621 53.050 -0.244 0.000 0.875 44 N CB 2.492 40.739 38.487 -0.400 0.000 1.630 44 N HN 0.667 nan 8.380 nan 0.000 0.486 45 T N 2.031 116.260 114.554 -0.542 0.000 2.829 45 T HA 0.554 4.904 4.350 -0.001 0.000 0.280 45 T C -1.087 173.149 174.700 -0.772 0.000 0.999 45 T CA -0.179 61.544 62.100 -0.629 0.000 0.983 45 T CB 0.260 68.554 68.868 -0.957 0.000 0.968 45 T HN 0.244 nan 8.240 nan 0.000 0.446 46 F N 1.601 121.372 119.950 -0.297 0.000 2.443 46 F HA 0.590 5.116 4.527 -0.001 0.000 0.335 46 F C 0.034 175.543 175.800 -0.486 0.000 1.104 46 F CA -1.002 56.810 58.000 -0.313 0.000 1.013 46 F CB 1.482 40.410 39.000 -0.119 0.000 1.136 46 F HN 0.170 nan 8.300 nan 0.000 0.470 47 V N 3.313 123.081 119.914 -0.243 0.000 2.398 47 V HA 0.243 4.363 4.120 -0.001 0.000 0.286 47 V C -0.176 175.744 176.094 -0.290 0.000 1.026 47 V CA -0.822 61.334 62.300 -0.241 0.000 0.868 47 V CB 1.052 32.868 31.823 -0.011 0.000 0.982 47 V HN 0.648 nan 8.190 nan 0.000 0.443 48 H N 3.615 122.719 119.070 0.055 0.000 2.498 48 H HA 0.481 5.036 4.556 -0.001 0.000 0.239 48 H C -0.136 175.208 175.328 0.027 0.000 1.586 48 H CA -0.235 55.830 56.048 0.028 0.000 1.164 48 H CB 0.287 30.037 29.762 -0.020 0.000 1.597 48 H HN 0.617 nan 8.280 nan 0.000 0.516 49 E N 0.701 120.959 120.200 0.096 0.000 2.378 49 E HA 0.234 4.584 4.350 -0.001 0.000 0.265 49 E C 0.103 176.745 176.600 0.071 0.000 0.932 49 E CA -0.813 55.632 56.400 0.075 0.000 0.795 49 E CB 1.858 31.590 29.700 0.054 0.000 1.296 49 E HN 0.321 nan 8.360 nan 0.000 0.438 50 S N 0.177 115.911 115.700 0.057 0.000 2.573 50 S HA -0.008 4.461 4.470 -0.001 0.000 0.277 50 S C 1.233 175.869 174.600 0.060 0.000 1.346 50 S CA -0.497 57.736 58.200 0.054 0.000 1.034 50 S CB 0.530 63.755 63.200 0.043 0.000 0.879 50 S HN 0.534 nan 8.310 nan 0.000 0.528 51 L N 2.770 124.032 121.223 0.065 0.000 2.042 51 L HA -0.034 4.305 4.340 -0.001 0.000 0.210 51 L C 2.613 179.513 176.870 0.050 0.000 1.076 51 L CA 2.481 57.365 54.840 0.075 0.000 0.749 51 L CB -1.607 40.495 42.059 0.071 0.000 0.893 51 L HN 0.967 nan 8.230 nan 0.000 0.432 52 A N -0.796 122.046 122.820 0.036 0.000 1.883 52 A HA -0.267 4.053 4.320 -0.001 0.000 0.217 52 A C 2.042 179.633 177.584 0.012 0.000 1.186 52 A CA 2.100 54.151 52.037 0.022 0.000 0.624 52 A CB -0.968 18.047 19.000 0.025 0.000 0.822 52 A HN 0.539 nan 8.150 nan 0.000 0.444 53 D N -0.556 119.853 120.400 0.015 0.000 2.117 53 D HA -0.087 4.552 4.640 -0.001 0.000 0.197 53 D C 2.059 178.343 176.300 -0.026 0.000 0.987 53 D CA 1.394 55.390 54.000 -0.007 0.000 0.829 53 D CB -0.346 40.456 40.800 0.004 0.000 0.961 53 D HN 0.217 nan 8.370 nan 0.000 0.460 54 V N 0.621 120.543 119.914 0.013 0.000 2.358 54 V HA -0.215 3.904 4.120 -0.001 0.000 0.246 54 V C 2.391 178.467 176.094 -0.031 0.000 1.047 54 V CA 1.451 63.767 62.300 0.028 0.000 1.035 54 V CB -0.487 31.416 31.823 0.134 0.000 0.658 54 V HN 0.187 nan 8.190 nan 0.000 0.452 55 Q N -0.061 119.719 119.800 -0.033 0.000 2.170 55 Q HA -0.151 4.188 4.340 -0.001 0.000 0.203 55 Q C 2.344 178.286 176.000 -0.096 0.000 0.976 55 Q CA 1.618 57.371 55.803 -0.083 0.000 0.858 55 Q CB -0.400 28.311 28.738 -0.046 0.000 0.907 55 Q HN 0.676 nan 8.270 nan 0.000 0.433 56 A N 0.278 123.056 122.820 -0.069 0.000 2.070 56 A HA -0.110 4.210 4.320 -0.001 0.000 0.220 56 A C 2.219 179.738 177.584 -0.109 0.000 1.159 56 A CA 0.908 52.904 52.037 -0.068 0.000 0.656 56 A CB -0.442 18.533 19.000 -0.042 0.000 0.800 56 A HN 0.216 nan 8.150 nan 0.000 0.453 57 V N -0.816 119.017 119.914 -0.135 0.000 2.568 57 V HA -0.330 3.790 4.120 -0.001 0.000 0.253 57 V C 2.377 178.387 176.094 -0.141 0.000 1.072 57 V CA 1.895 64.120 62.300 -0.127 0.000 1.084 57 V CB -1.196 30.568 31.823 -0.098 0.000 0.676 57 V HN 0.720 nan 8.190 nan 0.000 0.469 58 c N -0.190 118.252 118.600 -0.263 0.000 2.430 58 c HA -0.053 4.517 4.570 -0.001 0.000 0.288 58 c C 2.556 176.306 174.090 -0.566 0.000 1.448 58 c CA 1.065 57.054 56.329 -0.567 0.000 1.784 58 c CB -1.338 40.898 42.510 -0.456 0.000 1.776 58 c HN 0.564 nan 8.230 nan 0.000 0.547 59 S N -0.509 115.058 115.700 -0.222 0.000 2.540 59 S HA 0.099 4.568 4.470 -0.001 0.000 0.218 59 S C 0.793 175.417 174.600 0.041 0.000 0.977 59 S CA 0.006 58.154 58.200 -0.086 0.000 0.918 59 S CB 0.177 63.367 63.200 -0.017 0.000 0.806 59 S HN 0.704 nan 8.310 nan 0.000 0.496 60 Q N 1.164 121.016 119.800 0.088 0.000 2.796 60 Q HA 0.352 4.691 4.340 -0.001 0.000 0.178 60 Q C -0.010 176.154 176.000 0.274 0.000 1.063 60 Q CA -0.759 55.161 55.803 0.194 0.000 0.848 60 Q CB 0.378 29.191 28.738 0.125 0.000 3.016 60 Q HN 0.055 nan 8.270 nan 0.000 0.413 61 K N 1.935 122.461 120.400 0.209 0.000 2.412 61 K HA -0.016 4.303 4.320 -0.001 0.000 0.284 61 K C -0.468 176.190 176.600 0.096 0.000 1.046 61 K CA 0.151 56.521 56.287 0.138 0.000 0.999 61 K CB 0.159 32.698 32.500 0.065 0.000 0.941 61 K HN 0.432 nan 8.250 nan 0.000 0.474 62 N N 3.780 122.488 118.700 0.015 0.000 2.470 62 N HA 0.122 4.861 4.740 -0.001 0.000 0.268 62 N C -0.769 174.604 175.510 -0.229 0.000 1.136 62 N CA -0.551 52.322 53.050 -0.296 0.000 0.961 62 N CB 0.729 39.105 38.487 -0.186 0.000 1.067 62 N HN 0.376 nan 8.380 nan 0.000 0.468 63 V N 0.525 120.266 119.914 -0.289 0.000 3.130 63 V HA 0.802 4.921 4.120 -0.001 0.000 0.310 63 V C -0.079 175.908 176.094 -0.178 0.000 1.158 63 V CA -1.201 60.994 62.300 -0.176 0.000 1.029 63 V CB 1.004 32.751 31.823 -0.127 0.000 1.057 63 V HN 0.693 nan 8.190 nan 0.000 0.436 64 A N 0.989 123.739 122.820 -0.117 0.000 2.462 64 A HA 0.520 4.840 4.320 -0.001 0.000 0.243 64 A C 0.453 177.988 177.584 -0.083 0.000 1.076 64 A CA -0.005 51.977 52.037 -0.092 0.000 0.773 64 A CB -0.253 18.710 19.000 -0.062 0.000 1.010 64 A HN 1.211 nan 8.150 nan 0.000 0.493 65 c N 1.671 120.230 118.600 -0.068 0.000 2.604 65 c HA 0.217 4.787 4.570 -0.001 0.000 0.396 65 c C 1.996 176.072 174.090 -0.024 0.000 1.282 65 c CA -0.505 55.800 56.329 -0.040 0.000 2.292 65 c CB 0.413 42.905 42.510 -0.030 0.000 2.633 65 c HN 1.044 nan 8.230 nan 0.000 0.620 66 K N 1.665 122.064 120.400 -0.001 0.000 2.211 66 K HA -0.172 4.147 4.320 -0.001 0.000 0.204 66 K C 1.419 178.017 176.600 -0.002 0.000 1.047 66 K CA 1.826 58.116 56.287 0.005 0.000 0.935 66 K CB -0.121 32.397 32.500 0.031 0.000 0.728 66 K HN 0.770 nan 8.250 nan 0.000 0.452 67 N N -0.674 118.019 118.700 -0.013 0.000 2.398 67 N HA 0.004 4.744 4.740 -0.001 0.000 0.188 67 N C 0.932 176.426 175.510 -0.027 0.000 1.122 67 N CA 0.951 53.986 53.050 -0.025 0.000 0.866 67 N CB 0.739 39.197 38.487 -0.048 0.000 0.970 67 N HN 0.229 nan 8.380 nan 0.000 0.462 68 G N -0.669 108.115 108.800 -0.027 0.000 2.213 68 G HA2 -0.284 3.675 3.960 -0.001 0.000 0.236 68 G HA3 -0.284 3.675 3.960 -0.001 0.000 0.236 68 G C -0.158 174.723 174.900 -0.032 0.000 0.991 68 G CA 0.030 45.114 45.100 -0.027 0.000 0.629 68 G HN 0.481 nan 8.290 nan 0.000 0.517 69 Q N 0.387 120.165 119.800 -0.036 0.000 2.474 69 Q HA 0.439 4.778 4.340 -0.001 0.000 0.256 69 Q C 1.390 177.362 176.000 -0.046 0.000 1.048 69 Q CA 1.021 56.803 55.803 -0.036 0.000 0.922 69 Q CB 0.466 29.182 28.738 -0.036 0.000 1.288 69 Q HN 0.510 nan 8.270 nan 0.000 0.484 70 T N -2.698 111.829 114.554 -0.046 0.000 3.182 70 T HA 0.067 4.416 4.350 -0.001 0.000 0.277 70 T C 0.301 174.936 174.700 -0.107 0.000 1.013 70 T CA -0.490 61.564 62.100 -0.076 0.000 0.900 70 T CB -0.077 68.756 68.868 -0.057 0.000 1.098 70 T HN 0.623 nan 8.240 nan 0.000 0.543 71 N N 0.730 119.392 118.700 -0.063 0.000 2.451 71 N HA 0.171 4.910 4.740 -0.001 0.000 0.264 71 N C -0.464 174.999 175.510 -0.078 0.000 1.167 71 N CA -0.418 52.634 53.050 0.003 0.000 0.898 71 N CB -0.629 37.956 38.487 0.164 0.000 1.176 71 N HN 0.268 nan 8.380 nan 0.000 0.507 72 c N 0.489 118.915 118.600 -0.289 0.000 2.358 72 c HA 0.605 5.175 4.570 -0.001 0.000 0.354 72 c C -0.668 173.046 174.090 -0.626 0.000 1.183 72 c CA -0.338 55.838 56.329 -0.254 0.000 2.150 72 c CB -0.108 42.314 42.510 -0.146 0.000 2.361 72 c HN 0.447 nan 8.230 nan 0.000 0.535 73 Y N 0.520 120.779 120.300 -0.068 0.000 2.470 73 Y HA 0.474 5.023 4.550 -0.002 0.000 0.341 73 Y C -0.105 175.746 175.900 -0.081 0.000 1.021 73 Y CA -0.478 57.590 58.100 -0.054 0.000 1.025 73 Y CB 1.187 39.621 38.460 -0.043 0.000 1.266 73 Y HN 0.606 nan 8.280 nan 0.000 0.448 74 Q N 2.155 121.987 119.800 0.053 0.000 2.293 74 Q HA 0.499 4.839 4.340 -0.001 0.000 0.261 74 Q C -0.611 175.412 176.000 0.038 0.000 0.960 74 Q CA -0.867 54.940 55.803 0.008 0.000 0.882 74 Q CB 1.282 30.001 28.738 -0.032 0.000 1.275 74 Q HN 0.805 nan 8.270 nan 0.000 0.445 75 S N 3.098 118.818 115.700 0.035 0.000 2.549 75 S HA -0.031 4.438 4.470 -0.001 0.000 0.286 75 S C 0.706 175.378 174.600 0.119 0.000 1.314 75 S CA -0.239 57.957 58.200 -0.007 0.000 1.062 75 S CB 0.170 63.360 63.200 -0.017 0.000 0.865 75 S HN 0.727 nan 8.310 nan 0.000 0.498 76 Y N 1.966 122.348 120.300 0.137 0.000 2.293 76 Y HA 0.219 4.768 4.550 -0.001 0.000 0.291 76 Y C 0.691 176.738 175.900 0.245 0.000 1.137 76 Y CA -0.164 58.014 58.100 0.129 0.000 1.202 76 Y CB -1.147 37.359 38.460 0.076 0.000 0.990 76 Y HN 0.520 nan 8.280 nan 0.000 0.537 77 S N 0.658 116.578 115.700 0.367 0.000 2.651 77 S HA 0.381 4.850 4.470 -0.001 0.000 0.291 77 S C 0.150 174.728 174.600 -0.037 0.000 1.141 77 S CA -0.404 57.948 58.200 0.254 0.000 1.027 77 S CB 1.143 64.460 63.200 0.196 0.000 1.043 77 S HN 0.519 nan 8.310 nan 0.000 0.530 78 T N 0.399 114.760 114.554 -0.322 0.000 2.900 78 T HA 0.479 4.828 4.350 -0.001 0.000 0.307 78 T C -0.163 174.454 174.700 -0.139 0.000 1.065 78 T CA -0.264 61.587 62.100 -0.414 0.000 1.105 78 T CB -0.080 68.585 68.868 -0.339 0.000 0.979 78 T HN 0.482 nan 8.240 nan 0.000 0.544 79 M N 1.710 121.258 119.600 -0.086 0.000 2.591 79 M HA 0.365 4.844 4.480 -0.001 0.000 0.306 79 M C 0.166 176.474 176.300 0.014 0.000 1.190 79 M CA -0.903 54.389 55.300 -0.014 0.000 0.889 79 M CB 2.604 35.211 32.600 0.013 0.000 1.728 79 M HN 0.767 nan 8.290 nan 0.000 0.458 80 S N 3.334 119.063 115.700 0.049 0.000 2.488 80 S HA 0.516 4.986 4.470 -0.001 0.000 0.278 80 S C -0.592 174.089 174.600 0.136 0.000 1.259 80 S CA -0.538 57.721 58.200 0.098 0.000 1.061 80 S CB -0.377 62.897 63.200 0.123 0.000 0.910 80 S HN 0.545 nan 8.310 nan 0.000 0.491 81 I N 1.841 122.484 120.570 0.122 0.000 3.145 81 I HA 0.723 4.892 4.170 -0.001 0.000 0.313 81 I C -0.819 175.370 176.117 0.119 0.000 1.122 81 I CA -0.843 60.477 61.300 0.033 0.000 0.987 81 I CB 2.418 40.421 38.000 0.005 0.000 1.236 81 I HN 0.322 nan 8.210 nan 0.000 0.453 82 T N 1.541 116.146 114.554 0.085 0.000 2.841 82 T HA 0.369 4.719 4.350 -0.001 0.000 0.285 82 T C -1.102 173.660 174.700 0.103 0.000 0.991 82 T CA -0.400 61.793 62.100 0.155 0.000 0.966 82 T CB 1.173 70.199 68.868 0.263 0.000 0.962 82 T HN 0.496 nan 8.240 nan 0.000 0.438 83 D N 1.776 122.224 120.400 0.079 0.000 2.225 83 D HA 0.378 5.017 4.640 -0.001 0.000 0.248 83 D C -0.456 175.906 176.300 0.104 0.000 1.096 83 D CA -0.219 53.812 54.000 0.051 0.000 0.863 83 D CB 1.205 42.033 40.800 0.047 0.000 1.156 83 D HN 0.484 nan 8.370 nan 0.000 0.450 84 c N 2.700 121.353 118.600 0.088 0.000 2.322 84 c HA 0.569 5.138 4.570 -0.001 0.000 0.324 84 c C 0.482 174.694 174.090 0.202 0.000 1.284 84 c CA -0.778 55.635 56.329 0.140 0.000 1.606 84 c CB 0.362 42.880 42.510 0.015 0.000 2.251 84 c HN 0.508 nan 8.230 nan 0.000 0.502 85 R N 2.091 122.767 120.500 0.293 0.000 2.502 85 R HA 0.317 4.657 4.340 -0.001 0.000 0.300 85 R C -0.370 176.052 176.300 0.204 0.000 0.984 85 R CA -0.295 55.944 56.100 0.232 0.000 0.882 85 R CB 1.002 31.376 30.300 0.123 0.000 1.180 85 R HN 0.895 nan 8.270 nan 0.000 0.444 86 E N 2.342 122.571 120.200 0.049 0.000 2.452 86 E HA -0.036 4.314 4.350 -0.001 0.000 0.261 86 E C -0.323 176.187 176.600 -0.151 0.000 0.987 86 E CA 0.269 56.481 56.400 -0.313 0.000 0.926 86 E CB 0.707 30.238 29.700 -0.283 0.000 0.934 86 E HN 0.632 nan 8.360 nan 0.000 0.452 87 T N 0.915 115.366 114.554 -0.172 0.000 2.849 87 T HA 0.274 4.623 4.350 -0.001 0.000 0.284 87 T C 1.301 175.958 174.700 -0.071 0.000 1.004 87 T CA -0.358 61.695 62.100 -0.079 0.000 1.021 87 T CB 1.514 70.346 68.868 -0.059 0.000 1.013 87 T HN 0.501 nan 8.240 nan 0.000 0.527 88 G N 0.144 108.921 108.800 -0.039 0.000 2.470 88 G HA2 -0.099 3.861 3.960 -0.001 0.000 0.220 88 G HA3 -0.099 3.861 3.960 -0.001 0.000 0.220 88 G C 1.455 176.335 174.900 -0.033 0.000 1.121 88 G CA 0.463 45.545 45.100 -0.030 0.000 0.766 88 G HN 0.693 nan 8.290 nan 0.000 0.553 89 S N -0.325 115.353 115.700 -0.038 0.000 2.548 89 S HA 0.193 4.662 4.470 -0.001 0.000 0.215 89 S C 1.249 175.822 174.600 -0.046 0.000 0.976 89 S CA -0.193 57.986 58.200 -0.033 0.000 0.908 89 S CB 0.181 63.365 63.200 -0.026 0.000 0.781 89 S HN 0.296 nan 8.310 nan 0.000 0.519 90 S N 2.511 118.166 115.700 -0.075 0.000 2.516 90 S HA 0.186 4.655 4.470 -0.001 0.000 0.282 90 S C -0.281 174.290 174.600 -0.048 0.000 1.286 90 S CA -0.124 58.019 58.200 -0.096 0.000 1.066 90 S CB 0.142 63.226 63.200 -0.194 0.000 0.884 90 S HN 0.354 nan 8.310 nan 0.000 0.491 91 K N 4.990 125.376 120.400 -0.022 0.000 2.579 91 K HA 0.179 4.498 4.320 -0.001 0.000 0.250 91 K C -1.193 175.435 176.600 0.048 0.000 0.952 91 K CA -0.776 55.522 56.287 0.019 0.000 0.857 91 K CB 0.752 33.257 32.500 0.008 0.000 1.123 91 K HN 0.740 nan 8.250 nan 0.000 0.433 92 Y N 6.397 126.682 120.300 -0.026 0.000 2.810 92 Y HA 0.017 4.567 4.550 -0.001 0.000 0.332 92 Y C -1.553 174.343 175.900 -0.006 0.000 1.243 92 Y CA -0.551 57.543 58.100 -0.010 0.000 1.537 92 Y CB 0.885 39.343 38.460 -0.003 0.000 1.265 92 Y HN 0.559 nan 8.280 nan 0.000 0.572 93 P HA 0.047 nan 4.420 nan 0.000 0.261 93 P C -0.873 176.226 177.300 -0.334 0.000 1.268 93 P CA 0.368 62.906 63.100 -0.938 0.000 0.833 93 P CB 0.365 31.554 31.700 -0.852 0.000 1.231 94 N N 0.808 119.410 118.700 -0.164 0.000 3.083 94 N HA 0.106 4.845 4.740 -0.001 0.000 0.260 94 N C -0.288 175.200 175.510 -0.037 0.000 1.163 94 N CA -0.109 52.894 53.050 -0.079 0.000 1.060 94 N CB 0.070 38.520 38.487 -0.062 0.000 1.345 94 N HN 0.089 nan 8.380 nan 0.000 0.515 95 c N 1.350 119.952 118.600 0.002 0.000 2.593 95 c HA 0.617 5.186 4.570 -0.001 0.000 0.409 95 c C 1.010 175.076 174.090 -0.040 0.000 1.304 95 c CA -0.590 55.739 56.329 0.000 0.000 2.007 95 c CB -0.563 42.050 42.510 0.172 0.000 2.614 95 c HN 0.617 nan 8.230 nan 0.000 0.585 96 A N 3.221 125.892 122.820 -0.248 0.000 2.393 96 A HA 0.841 5.160 4.320 -0.001 0.000 0.306 96 A C -1.520 175.835 177.584 -0.381 0.000 1.050 96 A CA -0.362 51.586 52.037 -0.149 0.000 0.724 96 A CB 0.814 19.764 19.000 -0.084 0.000 1.248 96 A HN 0.799 nan 8.150 nan 0.000 0.424 97 Y N 0.481 120.800 120.300 0.032 0.000 2.512 97 Y HA 0.509 5.059 4.550 -0.001 0.000 0.348 97 Y C 0.203 176.131 175.900 0.047 0.000 0.990 97 Y CA -0.630 57.496 58.100 0.043 0.000 1.033 97 Y CB 2.309 40.803 38.460 0.057 0.000 1.259 97 Y HN 0.712 nan 8.280 nan 0.000 0.461 98 K N 1.458 121.975 120.400 0.195 0.000 2.234 98 K HA 0.408 4.727 4.320 -0.001 0.000 0.282 98 K C -0.923 175.780 176.600 0.172 0.000 1.039 98 K CA -0.220 56.152 56.287 0.142 0.000 0.928 98 K CB 0.685 33.241 32.500 0.093 0.000 1.039 98 K HN 0.696 nan 8.250 nan 0.000 0.470 99 T N 3.281 117.923 114.554 0.146 0.000 2.744 99 T HA 0.236 4.586 4.350 -0.001 0.000 0.291 99 T C -0.882 173.875 174.700 0.095 0.000 0.957 99 T CA -0.336 61.853 62.100 0.147 0.000 1.002 99 T CB 1.231 70.193 68.868 0.157 0.000 0.919 99 T HN 0.536 nan 8.240 nan 0.000 0.468 100 T N 4.515 119.122 114.554 0.087 0.000 2.890 100 T HA 0.312 4.662 4.350 -0.001 0.000 0.295 100 T C -0.168 174.558 174.700 0.044 0.000 0.993 100 T CA -0.833 61.300 62.100 0.056 0.000 0.979 100 T CB 1.310 70.212 68.868 0.056 0.000 0.967 100 T HN 0.499 nan 8.240 nan 0.000 0.441 101 Q N 1.565 121.375 119.800 0.016 0.000 2.327 101 Q HA 0.680 5.019 4.340 -0.001 0.000 0.254 101 Q C -0.263 175.750 176.000 0.022 0.000 0.952 101 Q CA -0.565 55.242 55.803 0.006 0.000 0.884 101 Q CB 1.144 29.861 28.738 -0.034 0.000 1.224 101 Q HN 0.796 nan 8.270 nan 0.000 0.422 102 A N 2.618 125.459 122.820 0.035 0.000 2.593 102 A HA 0.650 4.969 4.320 -0.001 0.000 0.290 102 A C -1.399 176.202 177.584 0.028 0.000 1.126 102 A CA -0.923 51.133 52.037 0.030 0.000 0.695 102 A CB 1.556 20.579 19.000 0.039 0.000 1.290 102 A HN 0.799 nan 8.150 nan 0.000 0.414 103 N N 0.345 119.052 118.700 0.012 0.000 2.576 103 N HA 0.521 5.260 4.740 -0.001 0.000 0.269 103 N C -1.278 174.210 175.510 -0.037 0.000 1.058 103 N CA -0.347 52.697 53.050 -0.009 0.000 0.860 103 N CB 1.624 40.100 38.487 -0.018 0.000 1.249 103 N HN 0.564 nan 8.380 nan 0.000 0.525 104 K N 0.439 120.811 120.400 -0.046 0.000 2.509 104 K HA 0.403 4.722 4.320 -0.001 0.000 0.266 104 K C -1.061 175.477 176.600 -0.104 0.000 0.987 104 K CA -0.896 55.360 56.287 -0.051 0.000 0.868 104 K CB 1.784 34.310 32.500 0.043 0.000 1.421 104 K HN 0.411 nan 8.250 nan 0.000 0.444 105 H N 1.708 120.799 119.070 0.036 0.000 2.732 105 H HA 0.180 4.735 4.556 -0.001 0.000 0.351 105 H C 0.168 175.498 175.328 0.004 0.000 1.090 105 H CA 0.158 56.217 56.048 0.018 0.000 1.431 105 H CB 0.557 30.327 29.762 0.013 0.000 1.447 105 H HN 0.481 nan 8.280 nan 0.000 0.582 106 I N 0.156 120.777 120.570 0.085 0.000 2.707 106 I HA 0.517 4.686 4.170 -0.001 0.000 0.309 106 I C -0.431 175.600 176.117 -0.143 0.000 1.001 106 I CA -0.921 60.355 61.300 -0.039 0.000 1.129 106 I CB 1.549 39.568 38.000 0.031 0.000 1.308 106 I HN 0.316 nan 8.210 nan 0.000 0.466 107 I N 5.356 125.718 120.570 -0.345 0.000 2.418 107 I HA 0.491 4.660 4.170 -0.001 0.000 0.287 107 I C -0.543 175.319 176.117 -0.426 0.000 1.008 107 I CA -0.923 60.207 61.300 -0.282 0.000 1.104 107 I CB 1.982 39.853 38.000 -0.214 0.000 1.264 107 I HN 0.557 nan 8.210 nan 0.000 0.438 108 V N 2.641 122.409 119.914 -0.244 0.000 2.914 108 V HA 0.909 5.029 4.120 -0.001 0.000 0.314 108 V C -0.056 175.994 176.094 -0.074 0.000 1.084 108 V CA -0.776 61.392 62.300 -0.220 0.000 0.963 108 V CB 1.694 33.380 31.823 -0.228 0.000 1.025 108 V HN 0.746 nan 8.190 nan 0.000 0.432 109 A N 2.021 124.833 122.820 -0.013 0.000 2.331 109 A HA 0.736 5.055 4.320 -0.001 0.000 0.283 109 A C -0.043 177.480 177.584 -0.101 0.000 1.142 109 A CA -0.273 51.777 52.037 0.022 0.000 0.812 109 A CB 0.318 19.370 19.000 0.087 0.000 1.074 109 A HN 1.161 nan 8.150 nan 0.000 0.497 110 c N 1.516 120.024 118.600 -0.154 0.000 2.456 110 c HA 0.822 5.391 4.570 -0.001 0.000 0.325 110 c C 0.147 173.909 174.090 -0.547 0.000 1.217 110 c CA -0.467 55.539 56.329 -0.539 0.000 1.687 110 c CB 0.832 42.718 42.510 -1.040 0.000 2.270 110 c HN 0.968 nan 8.230 nan 0.000 0.499 111 E N 0.135 120.056 120.200 -0.465 0.000 2.433 111 E HA 0.639 4.988 4.350 -0.001 0.000 0.278 111 E C -0.308 176.284 176.600 -0.014 0.000 0.976 111 E CA -0.339 55.998 56.400 -0.105 0.000 0.793 111 E CB 2.366 32.055 29.700 -0.019 0.000 1.311 111 E HN 1.256 nan 8.360 nan 0.000 0.460 112 G N 1.492 110.384 108.800 0.152 0.000 2.603 112 G HA2 -0.114 3.845 3.960 -0.001 0.000 0.686 112 G HA3 -0.114 3.845 3.960 -0.001 0.000 0.686 112 G C -1.275 173.715 174.900 0.150 0.000 1.286 112 G CA -0.598 44.567 45.100 0.108 0.000 0.871 112 G HN 0.491 nan 8.290 nan 0.000 0.568 113 N N 1.154 119.904 118.700 0.083 0.000 2.540 113 N HA 0.622 5.361 4.740 -0.001 0.000 0.275 113 N C -1.546 173.988 175.510 0.041 0.000 1.053 113 N CA -1.073 52.016 53.050 0.065 0.000 0.876 113 N CB 1.233 39.743 38.487 0.038 0.000 1.284 113 N HN 0.724 nan 8.380 nan 0.000 0.518 114 P HA 0.134 nan 4.420 nan 0.000 0.272 114 P C -1.045 176.308 177.300 0.087 0.000 1.223 114 P CA -0.182 62.949 63.100 0.052 0.000 0.784 114 P CB 0.564 32.280 31.700 0.028 0.000 0.923 115 Y N 2.712 122.975 120.300 -0.063 0.000 2.539 115 Y HA 0.349 4.899 4.550 -0.000 0.000 0.352 115 Y C 0.107 175.935 175.900 -0.120 0.000 1.004 115 Y CA -0.298 57.750 58.100 -0.087 0.000 1.278 115 Y CB -0.110 38.286 38.460 -0.106 0.000 1.136 115 Y HN 0.257 nan 8.280 nan 0.000 0.528 116 V N 4.062 123.801 119.914 -0.290 0.000 3.130 116 V HA 0.741 4.860 4.120 -0.001 0.000 0.310 116 V C -2.966 172.866 176.094 -0.436 0.000 1.158 116 V CA -3.351 58.772 62.300 -0.295 0.000 1.029 116 V CB 1.976 33.704 31.823 -0.157 0.000 1.057 116 V HN 0.481 nan 8.190 nan 0.000 0.436 117 P HA 0.277 nan 4.420 nan 0.000 0.267 117 P C 0.409 177.299 177.300 -0.684 0.000 1.205 117 P CA 0.262 62.897 63.100 -0.774 0.000 0.765 117 P CB 0.938 31.830 31.700 -1.346 0.000 0.828 118 V N -0.348 119.352 119.914 -0.356 0.000 3.398 118 V HA 0.407 4.526 4.120 -0.001 0.000 0.298 118 V C -0.115 176.114 176.094 0.226 0.000 1.496 118 V CA 0.130 62.412 62.300 -0.031 0.000 1.044 118 V CB -0.877 30.941 31.823 -0.009 0.000 0.880 118 V HN 0.594 nan 8.190 nan 0.000 0.443 119 H N -0.172 118.950 119.070 0.087 0.000 3.129 119 H HA 0.528 5.083 4.556 -0.001 0.000 0.342 119 H C -2.008 173.448 175.328 0.212 0.000 1.092 119 H CA -0.767 55.412 56.048 0.218 0.000 1.310 119 H CB 1.737 31.547 29.762 0.080 0.000 1.932 119 H HN 0.147 nan 8.280 nan 0.000 0.507 120 F N 4.667 124.286 119.950 -0.552 0.000 2.404 120 F HA 0.225 4.752 4.527 -0.001 0.000 0.358 120 F C 0.471 175.786 175.800 -0.808 0.000 1.120 120 F CA -0.075 57.559 58.000 -0.609 0.000 1.144 120 F CB 0.895 39.223 39.000 -1.120 0.000 1.133 120 F HN 0.783 nan 8.300 nan 0.000 0.495 121 D N 3.587 123.512 120.400 -0.791 0.000 2.323 121 D HA 0.391 5.031 4.640 -0.001 0.000 0.218 121 D C -0.288 175.868 176.300 -0.240 0.000 0.973 121 D CA 1.018 54.807 54.000 -0.352 0.000 0.890 121 D CB 0.530 41.258 40.800 -0.119 0.000 1.011 121 D HN 0.600 nan 8.370 nan 0.000 0.499 122 A N -1.051 121.499 122.820 -0.451 0.000 2.522 122 A HA 0.565 4.885 4.320 -0.001 0.000 0.291 122 A C -1.348 176.129 177.584 -0.178 0.000 1.039 122 A CA -0.285 51.661 52.037 -0.153 0.000 0.643 122 A CB 0.642 19.593 19.000 -0.081 0.000 1.310 122 A HN 0.160 nan 8.150 nan 0.000 0.436 123 S N -0.570 115.161 115.700 0.051 0.000 2.542 123 S HA 0.909 5.378 4.470 -0.001 0.000 0.293 123 S C -0.177 174.464 174.600 0.068 0.000 1.089 123 S CA 0.003 58.253 58.200 0.084 0.000 0.961 123 S CB 1.215 64.525 63.200 0.184 0.000 1.062 123 S HN 2.273 nan 8.310 nan 0.000 0.483 124 V N 0.000 119.967 119.914 0.089 0.000 2.409 124 V HA 0.000 4.119 4.120 -0.001 0.000 0.244 124 V CA 0.000 62.355 62.300 0.092 0.000 1.235 124 V CB 0.000 31.856 31.823 0.055 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556