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 1v9h_1_A DATA FIRST_RESID -2 DATA SEQUENCE YVEFDSFWFV QQWPPAVcSF QKSGScPGSG LRTFTIHGLW PQQSGTSLTN DATA SEQUENCE cPGSPFDITK ISHLQSQLNT LWPNVLRANN QQFWSHEWTK HGTcSESTFN DATA SEQUENCE QAAAFKLAVD MRNNYDIIGA LRPHAAGPNG RTKSRQAIKG FLKAKFGKFP DATA SEQUENCE GLRcRTDPQT KVSYLVEVVA cFAQDGSTLI DcTRDTcGAN FIF 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 -2 Y HA 0.000 nan 4.550 nan 0.000 0.201 -2 Y C 0.000 175.895 175.900 -0.008 0.000 1.272 -2 Y CA 0.000 58.096 58.100 -0.007 0.000 1.940 -2 Y CB 0.000 38.460 38.460 0.000 0.000 1.050 -1 V N 1.513 121.521 119.914 0.157 0.000 2.630 -1 V HA 0.384 4.504 4.120 -0.000 0.000 0.305 -1 V C -0.476 175.671 176.094 0.088 0.000 1.046 -1 V CA -0.750 61.600 62.300 0.083 0.000 0.934 -1 V CB 1.741 33.588 31.823 0.040 0.000 1.003 -1 V HN 0.515 nan 8.190 nan 0.000 0.451 0 E N 3.245 123.470 120.200 0.042 0.000 2.129 0 E HA 0.357 4.706 4.350 -0.000 0.000 0.268 0 E C -0.628 175.945 176.600 -0.044 0.000 0.900 0 E CA -0.617 55.782 56.400 -0.001 0.000 0.755 0 E CB 1.509 31.154 29.700 -0.091 0.000 1.117 0 E HN 0.496 nan 8.360 nan 0.000 0.410 1 F N 1.497 121.400 119.950 -0.078 0.000 2.545 1 F HA 0.176 4.702 4.527 -0.001 0.000 0.348 1 F C 0.880 176.605 175.800 -0.125 0.000 1.163 1 F CA -0.526 57.393 58.000 -0.135 0.000 1.331 1 F CB 0.430 39.289 39.000 -0.234 0.000 1.138 1 F HN 0.249 nan 8.300 nan 0.000 0.602 2 D N -1.142 119.194 120.400 -0.108 0.000 2.469 2 D HA 0.235 4.875 4.640 -0.000 0.000 0.213 2 D C -0.235 176.052 176.300 -0.021 0.000 1.135 2 D CA 0.449 54.364 54.000 -0.143 0.000 0.834 2 D CB 0.141 40.898 40.800 -0.071 0.000 1.009 2 D HN 0.699 nan 8.370 nan 0.000 0.507 3 S N -1.806 113.927 115.700 0.055 0.000 2.643 3 S HA 0.641 5.111 4.470 -0.000 0.000 0.266 3 S C -1.601 173.039 174.600 0.067 0.000 1.130 3 S CA -1.142 57.142 58.200 0.140 0.000 0.817 3 S CB 0.624 63.942 63.200 0.197 0.000 1.107 3 S HN -0.037 nan 8.310 nan 0.000 0.471 4 F N -0.061 120.111 119.950 0.370 0.000 2.563 4 F HA 0.732 5.260 4.527 0.000 0.000 0.316 4 F C -1.204 174.883 175.800 0.480 0.000 1.076 4 F CA -0.406 57.795 58.000 0.335 0.000 0.921 4 F CB 1.712 40.855 39.000 0.239 0.000 1.209 4 F HN 0.626 nan 8.300 nan 0.000 0.462 5 W N 3.744 125.229 121.300 0.308 0.000 2.362 5 W HA 0.365 5.026 4.660 0.001 0.000 0.316 5 W C -1.129 175.350 176.519 -0.068 0.000 1.024 5 W CA -1.533 55.859 57.345 0.079 0.000 1.270 5 W CB 1.201 30.666 29.460 0.008 0.000 1.273 5 W HN 0.183 nan 8.180 nan 0.000 0.424 6 F N 5.575 125.488 119.950 -0.062 0.000 2.368 6 F HA 0.528 5.054 4.527 -0.001 0.000 0.362 6 F C -0.457 175.070 175.800 -0.455 0.000 1.137 6 F CA -1.141 56.691 58.000 -0.281 0.000 1.161 6 F CB 0.332 39.225 39.000 -0.178 0.000 1.265 6 F HN -0.092 nan 8.300 nan 0.000 0.530 7 V N 6.780 126.062 119.914 -1.053 0.000 2.383 7 V HA 0.335 4.455 4.120 -0.000 0.000 0.275 7 V C -0.152 175.398 176.094 -0.906 0.000 1.036 7 V CA -0.590 61.107 62.300 -1.005 0.000 0.889 7 V CB 1.009 32.068 31.823 -1.273 0.000 0.985 7 V HN 0.651 nan 8.190 nan 0.000 0.459 8 Q N 3.918 123.330 119.800 -0.646 0.000 2.306 8 Q HA 0.577 4.916 4.340 -0.000 0.000 0.265 8 Q C -0.641 175.409 176.000 0.082 0.000 1.022 8 Q CA -0.696 54.921 55.803 -0.309 0.000 0.853 8 Q CB 2.688 31.290 28.738 -0.228 0.000 1.327 8 Q HN 0.879 nan 8.270 nan 0.000 0.449 9 Q N 0.726 120.658 119.800 0.221 0.000 2.387 9 Q HA 0.381 4.721 4.340 -0.000 0.000 0.273 9 Q C -1.234 174.881 176.000 0.192 0.000 1.089 9 Q CA -0.858 55.095 55.803 0.250 0.000 0.824 9 Q CB 2.020 30.831 28.738 0.121 0.000 1.367 9 Q HN 0.717 nan 8.270 nan 0.000 0.443 10 W N 4.346 125.542 121.300 -0.173 0.000 2.317 10 W HA 0.256 4.916 4.660 -0.001 0.000 0.327 10 W C -2.462 173.958 176.519 -0.165 0.000 1.036 10 W CA -2.342 54.730 57.345 -0.456 0.000 1.419 10 W CB 1.162 30.402 29.460 -0.367 0.000 1.253 10 W HN 0.678 nan 8.180 nan 0.000 0.392 11 P HA -0.247 nan 4.420 nan 0.000 0.217 11 P C -1.478 175.547 177.300 -0.457 0.000 1.162 11 P CA 2.846 65.688 63.100 -0.430 0.000 0.901 11 P CB -0.743 30.704 31.700 -0.421 0.000 0.793 12 P HA -0.185 nan 4.420 nan 0.000 0.215 12 P C 1.485 178.668 177.300 -0.194 0.000 1.157 12 P CA 2.238 65.068 63.100 -0.450 0.000 0.868 12 P CB -0.671 30.721 31.700 -0.513 0.000 0.788 13 A N -0.724 122.073 122.820 -0.039 0.000 1.873 13 A HA -0.145 4.175 4.320 -0.000 0.000 0.215 13 A C 2.350 180.055 177.584 0.202 0.000 1.186 13 A CA 1.765 53.913 52.037 0.185 0.000 0.616 13 A CB -1.713 17.585 19.000 0.497 0.000 0.823 13 A HN 0.009 nan 8.150 nan 0.000 0.442 14 V N -0.839 119.154 119.914 0.131 0.000 2.332 14 V HA -0.343 3.776 4.120 -0.000 0.000 0.248 14 V C 2.654 178.789 176.094 0.068 0.000 1.055 14 V CA 2.134 64.505 62.300 0.118 0.000 1.038 14 V CB -1.089 30.734 31.823 -0.000 0.000 0.651 14 V HN 0.713 nan 8.190 nan 0.000 0.450 15 c N 0.550 119.126 118.600 -0.040 0.000 2.440 15 c HA -0.116 4.454 4.570 -0.000 0.000 0.278 15 c C 3.270 177.309 174.090 -0.085 0.000 1.295 15 c CA 1.313 57.597 56.329 -0.075 0.000 1.738 15 c CB -1.051 41.385 42.510 -0.123 0.000 1.987 15 c HN 0.794 nan 8.230 nan 0.000 0.492 16 S N 0.313 115.928 115.700 -0.143 0.000 2.419 16 S HA -0.142 4.328 4.470 -0.000 0.000 0.235 16 S C 1.285 175.672 174.600 -0.355 0.000 1.019 16 S CA 1.434 59.460 58.200 -0.291 0.000 0.982 16 S CB -0.821 62.101 63.200 -0.463 0.000 0.789 16 S HN 0.568 nan 8.310 nan 0.000 0.490 17 F N 1.594 121.483 119.950 -0.103 0.000 2.804 17 F HA 0.328 4.855 4.527 0.000 0.000 0.303 17 F C 1.370 177.135 175.800 -0.058 0.000 1.154 17 F CA 0.107 58.064 58.000 -0.072 0.000 1.401 17 F CB 0.037 39.009 39.000 -0.045 0.000 1.106 17 F HN 0.188 nan 8.300 nan 0.000 0.568 18 Q N 0.361 120.185 119.800 0.039 0.000 2.647 18 Q HA 0.133 4.473 4.340 -0.000 0.000 0.400 18 Q C 0.754 176.735 176.000 -0.032 0.000 0.959 18 Q CA -0.047 55.760 55.803 0.006 0.000 1.079 18 Q CB 0.348 29.075 28.738 -0.019 0.000 1.351 18 Q HN 0.400 nan 8.270 nan 0.000 0.411 19 K N 0.036 120.414 120.400 -0.036 0.000 2.585 19 K HA -0.028 4.292 4.320 -0.000 0.000 0.194 19 K C 0.734 177.312 176.600 -0.037 0.000 1.037 19 K CA 0.337 56.593 56.287 -0.051 0.000 0.964 19 K CB 0.262 32.730 32.500 -0.052 0.000 0.787 19 K HN -0.043 nan 8.250 nan 0.000 0.488 20 S N 0.489 116.172 115.700 -0.029 0.000 2.328 20 S HA 0.496 4.966 4.470 -0.000 0.000 0.204 20 S C -0.152 174.429 174.600 -0.032 0.000 1.475 20 S CA 0.015 58.199 58.200 -0.027 0.000 1.148 20 S CB 0.210 63.399 63.200 -0.018 0.000 1.077 20 S HN 0.542 nan 8.310 nan 0.000 0.479 21 G N 2.165 110.943 108.800 -0.037 0.000 2.298 21 G HA2 0.059 4.019 3.960 -0.000 0.000 0.309 21 G HA3 0.059 4.019 3.960 -0.000 0.000 0.309 21 G C -0.558 174.314 174.900 -0.046 0.000 1.279 21 G CA -0.304 44.772 45.100 -0.040 0.000 1.042 21 G HN 1.389 nan 8.290 nan 0.000 0.480 22 S N -2.028 113.642 115.700 -0.049 0.000 2.617 22 S HA 0.671 5.141 4.470 -0.000 0.000 0.283 22 S C -0.371 174.190 174.600 -0.064 0.000 1.189 22 S CA -0.090 58.077 58.200 -0.054 0.000 1.036 22 S CB 1.891 65.061 63.200 -0.049 0.000 1.014 22 S HN 1.774 nan 8.310 nan 0.000 0.522 23 c N 3.573 122.130 118.600 -0.070 0.000 2.547 23 c HA 0.547 5.117 4.570 -0.000 0.000 0.327 23 c C -1.696 172.345 174.090 -0.083 0.000 1.076 23 c CA -1.377 54.902 56.329 -0.083 0.000 1.390 23 c CB 0.575 43.030 42.510 -0.091 0.000 1.918 23 c HN 0.834 nan 8.230 nan 0.000 0.438 24 P HA -0.051 nan 4.420 nan 0.000 0.216 24 P C 1.302 178.560 177.300 -0.071 0.000 1.150 24 P CA 1.517 64.576 63.100 -0.068 0.000 0.843 24 P CB 0.200 31.861 31.700 -0.065 0.000 0.787 25 G N -1.579 107.168 108.800 -0.088 0.000 3.233 25 G HA2 -0.021 3.938 3.960 -0.000 0.000 0.227 25 G HA3 -0.021 3.938 3.960 -0.000 0.000 0.227 25 G C 1.277 176.089 174.900 -0.147 0.000 1.175 25 G CA 0.002 45.041 45.100 -0.102 0.000 0.781 25 G HN 0.114 nan 8.290 nan 0.000 0.542 26 S N 0.628 116.247 115.700 -0.135 0.000 2.387 26 S HA -0.122 4.348 4.470 -0.000 0.000 0.230 26 S C 2.359 176.857 174.600 -0.170 0.000 1.035 26 S CA 1.314 59.421 58.200 -0.155 0.000 1.014 26 S CB -0.161 62.969 63.200 -0.117 0.000 0.836 26 S HN 0.492 nan 8.310 nan 0.000 0.466 27 G N 0.480 109.200 108.800 -0.133 0.000 2.920 27 G HA2 0.242 4.202 3.960 -0.000 0.000 0.208 27 G HA3 0.242 4.202 3.960 -0.000 0.000 0.208 27 G C 0.151 174.965 174.900 -0.143 0.000 1.159 27 G CA -0.192 44.837 45.100 -0.119 0.000 0.784 27 G HN 0.232 nan 8.290 nan 0.000 0.535 28 L N 0.857 121.967 121.223 -0.188 0.000 2.416 28 L HA 0.347 4.687 4.340 -0.000 0.000 0.272 28 L C 0.894 177.555 176.870 -0.349 0.000 1.161 28 L CA 0.203 54.922 54.840 -0.202 0.000 0.845 28 L CB 0.976 42.922 42.059 -0.189 0.000 1.119 28 L HN -0.007 nan 8.230 nan 0.000 0.464 29 R N 1.148 121.519 120.500 -0.214 0.000 2.748 29 R HA 0.296 4.636 4.340 -0.000 0.000 0.395 29 R C -0.259 176.124 176.300 0.138 0.000 1.128 29 R CA -0.089 55.914 56.100 -0.161 0.000 1.042 29 R CB 0.748 31.076 30.300 0.047 0.000 1.392 29 R HN 0.655 nan 8.270 nan 0.000 0.582 30 T N -0.720 113.865 114.554 0.051 0.000 2.894 30 T HA 0.498 4.848 4.350 -0.000 0.000 0.309 30 T C -1.050 173.835 174.700 0.308 0.000 1.208 30 T CA -0.473 61.838 62.100 0.352 0.000 1.016 30 T CB 0.919 69.933 68.868 0.244 0.000 1.192 30 T HN 0.018 nan 8.240 nan 0.000 0.491 31 F N 3.139 123.359 119.950 0.450 0.000 2.484 31 F HA 0.412 4.938 4.527 -0.001 0.000 0.360 31 F C 1.580 177.488 175.800 0.180 0.000 1.101 31 F CA 0.314 58.523 58.000 0.349 0.000 1.251 31 F CB 1.088 40.259 39.000 0.286 0.000 1.132 31 F HN 0.598 nan 8.300 nan 0.000 0.570 32 T N 1.447 116.152 114.554 0.252 0.000 2.930 32 T HA 0.653 5.003 4.350 -0.000 0.000 0.290 32 T C -0.271 174.450 174.700 0.035 0.000 1.052 32 T CA -0.999 61.194 62.100 0.156 0.000 1.017 32 T CB 1.297 70.254 68.868 0.149 0.000 1.137 32 T HN 0.343 nan 8.240 nan 0.000 0.511 33 I N 1.903 122.404 120.570 -0.115 0.000 2.556 33 I HA 0.127 4.297 4.170 -0.000 0.000 0.284 33 I C 1.576 177.395 176.117 -0.497 0.000 1.114 33 I CA -0.206 60.773 61.300 -0.534 0.000 1.418 33 I CB 0.534 37.952 38.000 -0.971 0.000 1.394 33 I HN 0.888 nan 8.210 nan 0.000 0.552 34 H N 4.904 123.666 119.070 -0.514 0.000 2.355 34 H HA 0.341 4.897 4.556 -0.000 0.000 0.312 34 H C 0.760 175.962 175.328 -0.209 0.000 1.051 34 H CA 0.435 56.449 56.048 -0.056 0.000 1.389 34 H CB 0.826 30.593 29.762 0.008 0.000 1.455 34 H HN 0.705 nan 8.280 nan 0.000 0.575 35 G N 0.249 108.795 108.800 -0.423 0.000 2.356 35 G HA2 0.322 4.282 3.960 -0.000 0.000 0.294 35 G HA3 0.322 4.282 3.960 -0.000 0.000 0.294 35 G C -2.362 172.239 174.900 -0.498 0.000 1.423 35 G CA -0.678 44.252 45.100 -0.285 0.000 0.806 35 G HN 0.228 nan 8.290 nan 0.000 0.527 36 L N 0.676 121.829 121.223 -0.115 0.000 2.294 36 L HA 0.808 5.148 4.340 -0.000 0.000 0.283 36 L C -1.348 175.665 176.870 0.240 0.000 1.015 36 L CA -1.235 53.577 54.840 -0.047 0.000 0.831 36 L CB 0.569 42.563 42.059 -0.108 0.000 1.217 36 L HN 0.498 nan 8.230 nan 0.000 0.420 37 W N 6.619 127.915 121.300 -0.007 0.000 2.294 37 W HA 0.469 5.129 4.660 0.001 0.000 0.314 37 W C -2.338 174.234 176.519 0.088 0.000 1.044 37 W CA -3.322 53.989 57.345 -0.058 0.000 1.284 37 W CB 0.480 29.782 29.460 -0.263 0.000 1.231 37 W HN 0.418 nan 8.180 nan 0.000 0.419 38 P HA 0.007 nan 4.420 nan 0.000 0.268 38 P C 0.019 177.287 177.300 -0.052 0.000 1.205 38 P CA 0.462 63.499 63.100 -0.104 0.000 0.771 38 P CB 0.850 32.365 31.700 -0.308 0.000 0.858 39 Q N 1.984 121.742 119.800 -0.070 0.000 2.351 39 Q HA 0.563 4.903 4.340 -0.000 0.000 0.273 39 Q C -0.797 175.182 176.000 -0.035 0.000 1.077 39 Q CA -0.660 55.075 55.803 -0.112 0.000 0.843 39 Q CB 2.280 30.918 28.738 -0.166 0.000 1.367 39 Q HN 0.243 nan 8.270 nan 0.000 0.449 40 Q N -0.175 119.587 119.800 -0.063 0.000 2.309 40 Q HA 0.293 4.633 4.340 -0.000 0.000 0.254 40 Q C -1.226 174.749 176.000 -0.041 0.000 0.938 40 Q CA -0.186 55.597 55.803 -0.033 0.000 0.789 40 Q CB 1.087 29.812 28.738 -0.022 0.000 1.313 40 Q HN 0.646 nan 8.270 nan 0.000 0.438 41 S N 3.340 119.026 115.700 -0.023 0.000 3.559 41 S HA -0.112 4.358 4.470 -0.000 0.000 0.369 41 S C 0.909 175.498 174.600 -0.018 0.000 0.987 41 S CA 1.580 59.771 58.200 -0.014 0.000 1.187 41 S CB -1.790 61.401 63.200 -0.016 0.000 0.914 41 S HN 1.894 nan 8.310 nan 0.000 0.480 42 G N -0.897 107.892 108.800 -0.018 0.000 2.159 42 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.256 42 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.256 42 G C 0.081 174.921 174.900 -0.100 0.000 0.977 42 G CA 0.658 45.747 45.100 -0.019 0.000 0.652 42 G HN 1.237 nan 8.290 nan 0.000 0.531 43 T N -0.269 114.199 114.554 -0.145 0.000 2.900 43 T HA 0.609 4.959 4.350 -0.000 0.000 0.295 43 T C 0.208 174.762 174.700 -0.243 0.000 1.044 43 T CA 0.493 62.479 62.100 -0.191 0.000 0.995 43 T CB 1.438 70.236 68.868 -0.117 0.000 1.072 43 T HN 0.387 nan 8.240 nan 0.000 0.473 44 S N 3.591 119.116 115.700 -0.291 0.000 2.510 44 S HA 0.353 4.823 4.470 -0.000 0.000 0.279 44 S C 0.085 174.585 174.600 -0.166 0.000 1.284 44 S CA -0.486 57.566 58.200 -0.247 0.000 1.059 44 S CB -0.114 62.928 63.200 -0.263 0.000 0.901 44 S HN 0.507 nan 8.310 nan 0.000 0.491 45 L N 4.262 125.413 121.223 -0.120 0.000 2.319 45 L HA 0.397 4.737 4.340 -0.000 0.000 0.280 45 L C 0.812 177.587 176.870 -0.158 0.000 1.099 45 L CA -0.296 54.477 54.840 -0.113 0.000 0.828 45 L CB 0.654 42.671 42.059 -0.071 0.000 1.150 45 L HN 0.700 nan 8.230 nan 0.000 0.442 46 T N -0.940 113.492 114.554 -0.203 0.000 2.906 46 T HA 0.364 4.714 4.350 -0.000 0.000 0.295 46 T C -0.029 174.514 174.700 -0.262 0.000 1.075 46 T CA -0.934 60.984 62.100 -0.303 0.000 1.005 46 T CB 1.629 70.277 68.868 -0.368 0.000 1.136 46 T HN 0.555 nan 8.240 nan 0.000 0.498 47 N N -0.245 118.268 118.700 -0.311 0.000 2.705 47 N HA -0.145 4.595 4.740 -0.000 0.000 0.255 47 N C -0.222 175.168 175.510 -0.199 0.000 1.008 47 N CA 0.391 53.294 53.050 -0.245 0.000 0.742 47 N CB -2.026 36.343 38.487 -0.197 0.000 0.906 47 N HN 0.790 nan 8.380 nan 0.000 0.541 48 c N 0.393 118.863 118.600 -0.217 0.000 2.534 48 c HA 0.283 4.852 4.570 -0.000 0.000 0.385 48 c C -1.252 172.738 174.090 -0.167 0.000 1.264 48 c CA -0.992 55.226 56.329 -0.185 0.000 2.342 48 c CB 0.492 42.895 42.510 -0.178 0.000 2.564 48 c HN 0.308 nan 8.230 nan 0.000 0.603 49 P HA 0.230 nan 4.420 nan 0.000 0.252 49 P C 0.134 177.389 177.300 -0.075 0.000 1.694 49 P CA 0.718 63.745 63.100 -0.122 0.000 1.163 49 P CB -0.308 31.291 31.700 -0.168 0.000 1.934 50 G N 0.277 109.047 108.800 -0.050 0.000 3.016 50 G HA2 0.454 4.414 3.960 -0.000 0.000 0.270 50 G HA3 0.454 4.414 3.960 -0.000 0.000 0.270 50 G C -0.617 174.362 174.900 0.132 0.000 1.352 50 G CA -0.555 44.563 45.100 0.031 0.000 1.060 50 G HN 0.148 nan 8.290 nan 0.000 0.538 51 S N 1.131 116.992 115.700 0.269 0.000 2.572 51 S HA 0.357 4.826 4.470 -0.000 0.000 0.279 51 S C -2.187 172.660 174.600 0.412 0.000 1.341 51 S CA -0.438 57.939 58.200 0.295 0.000 1.043 51 S CB 1.055 64.423 63.200 0.280 0.000 0.887 51 S HN 0.345 nan 8.310 nan 0.000 0.516 52 P HA 0.153 nan 4.420 nan 0.000 0.272 52 P C -0.396 177.099 177.300 0.326 0.000 1.223 52 P CA -0.471 62.800 63.100 0.285 0.000 0.784 52 P CB 0.284 32.080 31.700 0.161 0.000 0.923 53 F N 2.355 122.456 119.950 0.251 0.000 2.529 53 F HA 0.193 4.719 4.527 -0.001 0.000 0.365 53 F C 0.311 176.091 175.800 -0.033 0.000 1.102 53 F CA 0.355 58.402 58.000 0.078 0.000 1.271 53 F CB 0.224 39.350 39.000 0.209 0.000 1.120 53 F HN 0.153 nan 8.300 nan 0.000 0.579 54 D N 6.399 126.245 120.400 -0.924 0.000 2.421 54 D HA 0.109 4.749 4.640 -0.000 0.000 0.254 54 D C 0.741 176.466 176.300 -0.958 0.000 1.238 54 D CA -0.386 53.208 54.000 -0.677 0.000 0.919 54 D CB 0.930 41.500 40.800 -0.383 0.000 1.152 54 D HN 0.581 nan 8.370 nan 0.000 0.552 55 I N 3.315 123.418 120.570 -0.778 0.000 2.315 55 I HA -0.240 3.930 4.170 -0.000 0.000 0.251 55 I C 2.187 178.104 176.117 -0.334 0.000 1.125 55 I CA 2.224 63.225 61.300 -0.498 0.000 1.392 55 I CB -0.205 37.753 38.000 -0.070 0.000 1.065 55 I HN 0.570 nan 8.210 nan 0.000 0.424 56 T N -2.637 111.765 114.554 -0.253 0.000 2.962 56 T HA -0.172 4.178 4.350 -0.000 0.000 0.270 56 T C 1.847 176.451 174.700 -0.161 0.000 1.088 56 T CA 1.136 63.140 62.100 -0.159 0.000 1.127 56 T CB -0.545 68.255 68.868 -0.113 0.000 0.883 56 T HN 0.383 nan 8.240 nan 0.000 0.493 57 K N 1.057 121.302 120.400 -0.259 0.000 2.365 57 K HA 0.179 4.499 4.320 -0.000 0.000 0.199 57 K C 1.619 178.144 176.600 -0.125 0.000 1.045 57 K CA 1.072 57.238 56.287 -0.201 0.000 0.962 57 K CB -0.185 32.135 32.500 -0.301 0.000 0.759 57 K HN 0.703 nan 8.250 nan 0.000 0.469 58 I N -2.857 117.540 120.570 -0.288 0.000 3.966 58 I HA 0.136 4.305 4.170 -0.000 0.000 0.324 58 I C 1.372 177.233 176.117 -0.427 0.000 1.517 58 I CA -0.257 60.769 61.300 -0.456 0.000 1.117 58 I CB 0.671 38.260 38.000 -0.686 0.000 1.190 58 I HN -0.140 nan 8.210 nan 0.000 0.466 59 S N 1.619 117.229 115.700 -0.149 0.000 2.402 59 S HA -0.284 4.186 4.470 -0.000 0.000 0.233 59 S C 1.975 176.542 174.600 -0.054 0.000 1.030 59 S CA 1.789 59.944 58.200 -0.075 0.000 1.003 59 S CB -1.061 62.135 63.200 -0.006 0.000 0.813 59 S HN 0.781 nan 8.310 nan 0.000 0.477 60 H N 0.978 119.987 119.070 -0.102 0.000 2.547 60 H HA 0.265 4.821 4.556 -0.001 0.000 0.272 60 H C 1.645 176.929 175.328 -0.074 0.000 0.989 60 H CA 0.693 56.698 56.048 -0.072 0.000 1.214 60 H CB -0.445 29.279 29.762 -0.063 0.000 1.389 60 H HN 0.451 nan 8.280 nan 0.000 0.577 61 L N 0.097 121.008 121.223 -0.520 0.000 2.590 61 L HA 0.075 4.415 4.340 -0.000 0.000 0.227 61 L C 2.347 179.049 176.870 -0.280 0.000 1.099 61 L CA 0.026 54.636 54.840 -0.383 0.000 0.872 61 L CB -0.029 41.738 42.059 -0.487 0.000 1.088 61 L HN 0.078 nan 8.230 nan 0.000 0.479 62 Q N -0.049 119.593 119.800 -0.264 0.000 2.197 62 Q HA -0.286 4.054 4.340 -0.000 0.000 0.211 62 Q C 2.344 178.333 176.000 -0.018 0.000 0.993 62 Q CA 2.117 57.830 55.803 -0.150 0.000 0.883 62 Q CB -0.202 28.530 28.738 -0.010 0.000 0.916 62 Q HN 0.444 nan 8.270 nan 0.000 0.418 63 S N 0.486 116.177 115.700 -0.015 0.000 2.354 63 S HA -0.258 4.212 4.470 -0.000 0.000 0.219 63 S C 1.838 176.466 174.600 0.047 0.000 1.035 63 S CA 1.815 60.034 58.200 0.031 0.000 1.037 63 S CB -0.027 63.186 63.200 0.022 0.000 0.956 63 S HN 0.333 nan 8.310 nan 0.000 0.428 64 Q N 0.944 120.754 119.800 0.017 0.000 2.124 64 Q HA 0.069 4.409 4.340 -0.000 0.000 0.202 64 Q C 2.252 178.306 176.000 0.089 0.000 0.977 64 Q CA 1.497 57.328 55.803 0.048 0.000 0.850 64 Q CB -0.463 28.290 28.738 0.024 0.000 0.901 64 Q HN 0.542 nan 8.270 nan 0.000 0.429 65 L N 0.382 121.612 121.223 0.012 0.000 2.083 65 L HA -0.174 4.166 4.340 -0.000 0.000 0.209 65 L C 1.759 178.852 176.870 0.371 0.000 1.083 65 L CA 0.805 55.669 54.840 0.041 0.000 0.752 65 L CB -0.467 41.208 42.059 -0.639 0.000 0.899 65 L HN 0.311 nan 8.230 nan 0.000 0.433 66 N N -0.763 118.148 118.700 0.351 0.000 2.381 66 N HA -0.115 4.625 4.740 -0.000 0.000 0.182 66 N C 1.705 177.387 175.510 0.286 0.000 1.025 66 N CA 1.497 54.782 53.050 0.391 0.000 0.888 66 N CB -0.048 38.602 38.487 0.271 0.000 0.965 66 N HN 0.330 nan 8.380 nan 0.000 0.438 67 T N 0.393 115.088 114.554 0.235 0.000 3.021 67 T HA 0.233 4.583 4.350 -0.000 0.000 0.245 67 T C 1.951 176.783 174.700 0.219 0.000 1.028 67 T CA 0.199 62.413 62.100 0.190 0.000 1.139 67 T CB 0.385 69.337 68.868 0.140 0.000 0.884 67 T HN 0.066 nan 8.240 nan 0.000 0.457 68 L N -1.110 120.266 121.223 0.255 0.000 2.513 68 L HA 0.277 4.617 4.340 -0.000 0.000 0.222 68 L C 0.931 178.021 176.870 0.366 0.000 1.096 68 L CA 0.238 55.234 54.840 0.261 0.000 0.857 68 L CB 0.309 42.497 42.059 0.216 0.000 1.026 68 L HN 0.310 nan 8.230 nan 0.000 0.469 69 W N 3.011 124.482 121.300 0.286 0.000 1.513 69 W HA 0.334 4.994 4.660 -0.001 0.000 0.311 69 W C -2.629 174.258 176.519 0.614 0.000 0.821 69 W CA -2.608 54.992 57.345 0.424 0.000 2.622 69 W CB 0.397 30.082 29.460 0.376 0.000 1.907 69 W HN -0.124 nan 8.180 nan 0.000 0.562 70 P HA 0.018 nan 4.420 nan 0.000 0.274 70 P C -0.081 177.490 177.300 0.452 0.000 1.237 70 P CA -0.171 63.208 63.100 0.465 0.000 0.793 70 P CB 1.080 32.934 31.700 0.257 0.000 0.977 71 N N 1.638 120.462 118.700 0.207 0.000 2.402 71 N HA 0.045 4.785 4.740 -0.000 0.000 0.252 71 N C 1.079 176.524 175.510 -0.109 0.000 1.118 71 N CA -0.174 52.847 53.050 -0.049 0.000 0.945 71 N CB 0.335 38.729 38.487 -0.154 0.000 1.147 71 N HN 0.162 nan 8.380 nan 0.000 0.495 72 V N 2.900 122.720 119.914 -0.156 0.000 2.871 72 V HA -0.021 4.098 4.120 -0.000 0.000 0.256 72 V C 1.740 177.740 176.094 -0.158 0.000 1.082 72 V CA 1.031 63.253 62.300 -0.128 0.000 1.105 72 V CB -0.505 31.243 31.823 -0.124 0.000 0.713 72 V HN 0.519 nan 8.190 nan 0.000 0.473 73 L N -0.597 120.495 121.223 -0.217 0.000 2.202 73 L HA 0.279 4.619 4.340 -0.000 0.000 0.205 73 L C 1.523 178.304 176.870 -0.149 0.000 1.083 73 L CA 0.864 55.596 54.840 -0.181 0.000 0.790 73 L CB -0.067 41.864 42.059 -0.212 0.000 0.942 73 L HN 0.271 nan 8.230 nan 0.000 0.452 74 R N -1.070 119.331 120.500 -0.164 0.000 2.808 74 R HA 0.514 4.854 4.340 -0.000 0.000 0.272 74 R C -0.445 175.784 176.300 -0.118 0.000 0.995 74 R CA -0.468 55.556 56.100 -0.128 0.000 0.917 74 R CB 1.546 31.768 30.300 -0.128 0.000 1.217 74 R HN -0.106 nan 8.270 nan 0.000 0.471 75 A N 1.980 124.743 122.820 -0.094 0.000 3.033 75 A HA 0.096 4.415 4.320 -0.000 0.000 0.250 75 A C -0.052 177.471 177.584 -0.102 0.000 1.633 75 A CA 0.207 52.194 52.037 -0.084 0.000 1.290 75 A CB -0.797 18.166 19.000 -0.062 0.000 1.048 75 A HN 0.476 nan 8.150 nan 0.000 0.648 76 N N 0.396 119.014 118.700 -0.136 0.000 2.675 76 N HA 0.113 4.853 4.740 -0.000 0.000 0.254 76 N C -0.170 175.175 175.510 -0.275 0.000 1.224 76 N CA -0.402 52.544 53.050 -0.173 0.000 0.777 76 N CB 0.533 38.940 38.487 -0.134 0.000 1.256 76 N HN 0.205 nan 8.380 nan 0.000 0.531 77 N N 1.344 119.796 118.700 -0.414 0.000 2.142 77 N HA -0.168 4.571 4.740 -0.000 0.000 0.186 77 N C 1.386 176.066 175.510 -1.384 0.000 1.023 77 N CA 0.972 53.530 53.050 -0.820 0.000 0.852 77 N CB -0.023 37.923 38.487 -0.903 0.000 0.998 77 N HN 0.679 nan 8.380 nan 0.000 0.424 78 Q N 0.945 120.133 119.800 -1.020 0.000 2.135 78 Q HA -0.214 4.125 4.340 -0.000 0.000 0.204 78 Q C 2.048 177.825 176.000 -0.371 0.000 0.981 78 Q CA 1.536 56.984 55.803 -0.591 0.000 0.856 78 Q CB -0.057 28.590 28.738 -0.152 0.000 0.902 78 Q HN 0.450 nan 8.270 nan 0.000 0.425 79 Q N -0.876 118.766 119.800 -0.265 0.000 2.124 79 Q HA -0.199 4.140 4.340 -0.000 0.000 0.202 79 Q C 1.782 177.766 176.000 -0.026 0.000 0.977 79 Q CA 1.463 57.192 55.803 -0.124 0.000 0.850 79 Q CB -0.192 28.497 28.738 -0.082 0.000 0.901 79 Q HN 0.484 nan 8.270 nan 0.000 0.429 80 F N -0.120 119.671 119.950 -0.265 0.000 2.113 80 F HA -0.173 4.353 4.527 -0.001 0.000 0.297 80 F C 1.449 177.275 175.800 0.044 0.000 1.103 80 F CA 0.963 58.916 58.000 -0.077 0.000 1.248 80 F CB -0.589 38.357 39.000 -0.091 0.000 0.999 80 F HN 0.228 nan 8.300 nan 0.000 0.475 81 W N 0.011 121.143 121.300 -0.280 0.000 2.358 81 W HA -0.125 4.535 4.660 -0.001 0.000 0.303 81 W C 2.963 179.172 176.519 -0.517 0.000 1.208 81 W CA 1.294 58.336 57.345 -0.505 0.000 1.274 81 W CB -1.938 27.185 29.460 -0.562 0.000 1.138 81 W HN 0.130 nan 8.180 nan 0.000 0.515 82 S N -0.916 114.336 115.700 -0.748 0.000 2.370 82 S HA -0.245 4.225 4.470 -0.000 0.000 0.226 82 S C 1.974 176.489 174.600 -0.142 0.000 1.033 82 S CA 1.804 59.397 58.200 -1.012 0.000 1.011 82 S CB -0.756 62.022 63.200 -0.703 0.000 0.852 82 S HN 0.327 nan 8.310 nan 0.000 0.457 83 H N 0.522 119.561 119.070 -0.052 0.000 2.353 83 H HA -0.016 4.540 4.556 -0.000 0.000 0.300 83 H C 1.970 177.380 175.328 0.136 0.000 1.090 83 H CA 1.744 57.838 56.048 0.077 0.000 1.327 83 H CB -0.167 29.695 29.762 0.167 0.000 1.383 83 H HN 0.412 nan 8.280 nan 0.000 0.508 84 E N 0.358 120.671 120.200 0.188 0.000 2.106 84 E HA -0.181 4.168 4.350 -0.000 0.000 0.192 84 E C 2.226 178.951 176.600 0.208 0.000 0.984 84 E CA 0.518 57.084 56.400 0.277 0.000 0.806 84 E CB -0.588 29.381 29.700 0.448 0.000 0.750 84 E HN 0.671 nan 8.360 nan 0.000 0.458 85 W N 1.785 123.152 121.300 0.111 0.000 2.378 85 W HA -0.168 4.492 4.660 0.000 0.000 0.313 85 W C 1.684 178.252 176.519 0.081 0.000 1.197 85 W CA 1.824 59.276 57.345 0.178 0.000 1.304 85 W CB -0.331 29.408 29.460 0.466 0.000 1.148 85 W HN -0.002 nan 8.180 nan 0.000 0.494 86 T N 1.005 115.467 114.554 -0.153 0.000 2.746 86 T HA -0.253 4.097 4.350 -0.000 0.000 0.267 86 T C 1.846 176.302 174.700 -0.406 0.000 1.039 86 T CA 2.141 64.075 62.100 -0.278 0.000 1.142 86 T CB -0.335 68.499 68.868 -0.057 0.000 0.866 86 T HN 0.146 nan 8.240 nan 0.000 0.444 87 K N -0.679 119.429 120.400 -0.486 0.000 2.116 87 K HA -0.060 4.260 4.320 -0.000 0.000 0.203 87 K C 2.011 178.157 176.600 -0.757 0.000 1.052 87 K CA 1.014 56.899 56.287 -0.670 0.000 0.952 87 K CB 0.143 32.075 32.500 -0.946 0.000 0.729 87 K HN 0.446 nan 8.250 nan 0.000 0.446 88 H N -2.107 116.766 119.070 -0.329 0.000 2.373 88 H HA 0.150 4.706 4.556 -0.000 0.000 0.290 88 H C 2.002 177.161 175.328 -0.280 0.000 0.989 88 H CA 0.810 56.708 56.048 -0.250 0.000 1.250 88 H CB -0.301 29.412 29.762 -0.083 0.000 1.477 88 H HN 0.302 nan 8.280 nan 0.000 0.551 89 G N 1.394 110.063 108.800 -0.219 0.000 2.469 89 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.220 89 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.220 89 G C 1.849 176.199 174.900 -0.916 0.000 1.136 89 G CA 2.241 47.069 45.100 -0.453 0.000 0.759 89 G HN 0.526 nan 8.290 nan 0.000 0.562 90 T N -1.645 112.206 114.554 -1.171 0.000 2.849 90 T HA -0.185 4.165 4.350 -0.000 0.000 0.270 90 T C 2.098 176.586 174.700 -0.353 0.000 1.066 90 T CA 1.383 63.019 62.100 -0.774 0.000 1.130 90 T CB -0.831 67.697 68.868 -0.566 0.000 0.864 90 T HN 0.229 nan 8.240 nan 0.000 0.481 91 c N 2.321 120.739 118.600 -0.305 0.000 2.539 91 c HA 0.284 4.854 4.570 -0.000 0.000 0.271 91 c C 2.438 176.422 174.090 -0.177 0.000 1.412 91 c CA 0.386 56.606 56.329 -0.182 0.000 1.729 91 c CB -1.604 40.809 42.510 -0.162 0.000 1.739 91 c HN 0.811 nan 8.230 nan 0.000 0.570 92 S N -1.129 114.442 115.700 -0.214 0.000 2.900 92 S HA 0.094 4.564 4.470 -0.000 0.000 0.253 92 S C 0.918 175.577 174.600 0.099 0.000 1.029 92 S CA -0.111 57.890 58.200 -0.331 0.000 1.096 92 S CB -0.524 62.302 63.200 -0.623 0.000 1.067 92 S HN 0.613 nan 8.310 nan 0.000 0.610 93 E N 2.510 122.777 120.200 0.112 0.000 2.333 93 E HA -0.148 4.202 4.350 -0.000 0.000 0.198 93 E C 1.753 178.476 176.600 0.205 0.000 1.007 93 E CA 1.391 57.940 56.400 0.249 0.000 0.845 93 E CB -0.191 29.662 29.700 0.256 0.000 0.766 93 E HN 0.751 nan 8.360 nan 0.000 0.507 94 S N -0.724 115.084 115.700 0.180 0.000 2.442 94 S HA -0.158 4.312 4.470 -0.000 0.000 0.236 94 S C 1.926 176.587 174.600 0.102 0.000 1.007 94 S CA 1.525 59.815 58.200 0.151 0.000 0.965 94 S CB -0.305 62.996 63.200 0.169 0.000 0.773 94 S HN 0.416 nan 8.310 nan 0.000 0.504 95 T N -2.765 111.844 114.554 0.092 0.000 3.019 95 T HA 0.411 4.761 4.350 -0.000 0.000 0.247 95 T C -0.048 174.433 174.700 -0.365 0.000 0.992 95 T CA -0.372 61.619 62.100 -0.181 0.000 1.036 95 T CB -0.203 68.484 68.868 -0.301 0.000 1.063 95 T HN 0.258 nan 8.240 nan 0.000 0.476 96 F N 4.268 124.349 119.950 0.219 0.000 2.403 96 F HA 0.548 5.074 4.527 -0.001 0.000 0.355 96 F C 0.240 176.182 175.800 0.235 0.000 1.119 96 F CA -2.012 56.102 58.000 0.189 0.000 1.007 96 F CB 0.892 39.993 39.000 0.167 0.000 1.194 96 F HN 0.143 nan 8.300 nan 0.000 0.443 97 N N 1.641 120.537 118.700 0.327 0.000 2.317 97 N HA 0.018 4.758 4.740 -0.000 0.000 0.245 97 N C 1.023 176.641 175.510 0.180 0.000 1.294 97 N CA -0.356 52.848 53.050 0.256 0.000 0.924 97 N CB 0.389 38.950 38.487 0.124 0.000 1.186 97 N HN 0.734 nan 8.380 nan 0.000 0.495 98 Q N -0.534 119.158 119.800 -0.179 0.000 2.077 98 Q HA -0.247 4.093 4.340 -0.000 0.000 0.206 98 Q C 1.701 177.681 176.000 -0.035 0.000 0.989 98 Q CA 2.417 57.899 55.803 -0.534 0.000 0.853 98 Q CB -0.474 27.661 28.738 -1.005 0.000 0.907 98 Q HN 0.775 nan 8.270 nan 0.000 0.418 99 A N 0.502 123.301 122.820 -0.035 0.000 1.902 99 A HA -0.123 4.196 4.320 -0.000 0.000 0.217 99 A C 2.241 179.894 177.584 0.116 0.000 1.181 99 A CA 1.766 53.834 52.037 0.052 0.000 0.623 99 A CB -0.886 18.160 19.000 0.077 0.000 0.818 99 A HN 0.564 nan 8.150 nan 0.000 0.443 100 A N -0.292 122.610 122.820 0.137 0.000 1.930 100 A HA 0.224 4.544 4.320 -0.000 0.000 0.217 100 A C 2.483 180.101 177.584 0.056 0.000 1.175 100 A CA 1.908 54.039 52.037 0.156 0.000 0.627 100 A CB -0.920 18.264 19.000 0.307 0.000 0.815 100 A HN 0.989 nan 8.150 nan 0.000 0.443 101 A N -1.023 121.857 122.820 0.100 0.000 1.873 101 A HA 0.011 4.331 4.320 -0.000 0.000 0.215 101 A C 1.953 179.458 177.584 -0.133 0.000 1.186 101 A CA 1.479 53.484 52.037 -0.053 0.000 0.616 101 A CB -0.761 18.345 19.000 0.177 0.000 0.823 101 A HN 0.452 nan 8.150 nan 0.000 0.442 102 F N 0.081 120.037 119.950 0.010 0.000 2.186 102 F HA -0.096 4.430 4.527 -0.001 0.000 0.299 102 F C 2.279 178.052 175.800 -0.046 0.000 1.090 102 F CA 1.781 59.788 58.000 0.011 0.000 1.307 102 F CB -0.063 38.847 39.000 -0.150 0.000 1.019 102 F HN 0.167 nan 8.300 nan 0.000 0.489 103 K N 0.709 121.150 120.400 0.068 0.000 2.097 103 K HA -0.146 4.174 4.320 -0.000 0.000 0.205 103 K C 1.879 178.411 176.600 -0.112 0.000 1.050 103 K CA 1.126 57.406 56.287 -0.011 0.000 0.938 103 K CB -0.786 31.721 32.500 0.012 0.000 0.718 103 K HN 0.170 nan 8.250 nan 0.000 0.442 104 L N 0.560 121.656 121.223 -0.212 0.000 2.017 104 L HA -0.006 4.334 4.340 -0.000 0.000 0.208 104 L C 2.161 178.752 176.870 -0.465 0.000 1.073 104 L CA 2.207 56.801 54.840 -0.410 0.000 0.745 104 L CB -1.179 40.490 42.059 -0.650 0.000 0.894 104 L HN 0.255 nan 8.230 nan 0.000 0.432 105 A N -1.339 121.278 122.820 -0.338 0.000 1.908 105 A HA -0.166 4.154 4.320 -0.000 0.000 0.218 105 A C 2.281 179.745 177.584 -0.200 0.000 1.181 105 A CA 2.064 53.935 52.037 -0.277 0.000 0.627 105 A CB -1.096 17.894 19.000 -0.015 0.000 0.818 105 A HN 0.299 nan 8.150 nan 0.000 0.445 106 V N 0.597 120.476 119.914 -0.058 0.000 2.343 106 V HA -0.236 3.884 4.120 -0.000 0.000 0.247 106 V C 2.159 178.198 176.094 -0.093 0.000 1.051 106 V CA 2.298 64.594 62.300 -0.008 0.000 1.036 106 V CB -0.791 31.048 31.823 0.027 0.000 0.654 106 V HN 0.500 nan 8.190 nan 0.000 0.451 107 D N -0.371 119.928 120.400 -0.169 0.000 2.117 107 D HA -0.137 4.503 4.640 -0.000 0.000 0.198 107 D C 2.204 178.347 176.300 -0.261 0.000 0.982 107 D CA 1.353 55.248 54.000 -0.176 0.000 0.828 107 D CB -0.231 40.458 40.800 -0.185 0.000 0.967 107 D HN 0.364 nan 8.370 nan 0.000 0.464 108 M N 0.057 119.345 119.600 -0.520 0.000 2.117 108 M HA -0.159 4.321 4.480 -0.000 0.000 0.262 108 M C 2.242 178.265 176.300 -0.461 0.000 1.065 108 M CA 1.106 55.950 55.300 -0.760 0.000 1.114 108 M CB -0.080 31.485 32.600 -1.725 0.000 1.361 108 M HN -0.129 nan 8.290 nan 0.000 0.408 109 R N 1.171 121.501 120.500 -0.283 0.000 2.091 109 R HA -0.108 4.232 4.340 -0.000 0.000 0.238 109 R C 1.556 177.926 176.300 0.115 0.000 1.136 109 R CA 1.732 57.923 56.100 0.151 0.000 0.959 109 R CB -0.716 29.724 30.300 0.232 0.000 0.856 109 R HN 0.351 nan 8.270 nan 0.000 0.437 110 N N 0.491 119.217 118.700 0.044 0.000 2.381 110 N HA -0.082 4.658 4.740 -0.000 0.000 0.182 110 N C 0.273 175.831 175.510 0.081 0.000 1.025 110 N CA 0.863 53.952 53.050 0.066 0.000 0.888 110 N CB -0.120 38.389 38.487 0.036 0.000 0.965 110 N HN 0.295 nan 8.380 nan 0.000 0.438 111 N N -0.622 118.117 118.700 0.064 0.000 2.230 111 N HA -0.018 4.722 4.740 -0.000 0.000 0.202 111 N C -0.727 174.889 175.510 0.176 0.000 1.119 111 N CA 0.087 53.206 53.050 0.115 0.000 0.851 111 N CB 0.368 38.902 38.487 0.078 0.000 0.990 111 N HN 0.208 nan 8.380 nan 0.000 0.497 112 Y N 0.972 121.258 120.300 -0.024 0.000 2.513 112 Y HA 0.153 4.703 4.550 0.000 0.000 0.341 112 Y C -0.856 175.043 175.900 -0.001 0.000 1.075 112 Y CA -1.101 56.840 58.100 -0.265 0.000 1.190 112 Y CB 0.226 38.455 38.460 -0.385 0.000 1.111 112 Y HN -0.189 nan 8.280 nan 0.000 0.644 113 D N 3.664 124.208 120.400 0.240 0.000 2.422 113 D HA 0.154 4.794 4.640 -0.000 0.000 0.227 113 D C 1.174 177.622 176.300 0.246 0.000 1.190 113 D CA 0.378 54.525 54.000 0.244 0.000 0.905 113 D CB 0.468 41.391 40.800 0.203 0.000 1.034 113 D HN 0.639 nan 8.370 nan 0.000 0.507 114 I N 3.502 124.186 120.570 0.189 0.000 2.142 114 I HA -0.265 3.905 4.170 -0.000 0.000 0.240 114 I C 2.107 178.332 176.117 0.181 0.000 1.078 114 I CA 0.441 61.800 61.300 0.099 0.000 1.343 114 I CB -0.051 37.777 38.000 -0.286 0.000 1.046 114 I HN 0.453 nan 8.210 nan 0.000 0.405 115 I N 1.157 121.907 120.570 0.299 0.000 2.163 115 I HA -0.223 3.947 4.170 -0.000 0.000 0.243 115 I C 2.715 178.931 176.117 0.165 0.000 1.085 115 I CA 1.967 63.437 61.300 0.283 0.000 1.347 115 I CB -2.063 36.141 38.000 0.339 0.000 1.044 115 I HN 0.278 nan 8.210 nan 0.000 0.408 116 G N 0.457 109.345 108.800 0.146 0.000 2.422 116 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.218 116 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.218 116 G C 1.803 176.713 174.900 0.017 0.000 1.146 116 G CA 0.895 46.040 45.100 0.075 0.000 0.769 116 G HN 0.506 nan 8.290 nan 0.000 0.547 117 A N 0.082 122.921 122.820 0.032 0.000 2.014 117 A HA 0.286 4.606 4.320 -0.000 0.000 0.218 117 A C 2.287 179.871 177.584 0.001 0.000 1.163 117 A CA 0.794 52.803 52.037 -0.046 0.000 0.652 117 A CB -0.163 18.793 19.000 -0.074 0.000 0.808 117 A HN 0.361 nan 8.150 nan 0.000 0.449 118 L N -1.763 119.490 121.223 0.051 0.000 2.416 118 L HA 0.101 4.441 4.340 -0.000 0.000 0.216 118 L C 2.489 179.333 176.870 -0.044 0.000 1.098 118 L CA 0.526 55.393 54.840 0.045 0.000 0.840 118 L CB -0.306 41.838 42.059 0.141 0.000 0.981 118 L HN 0.382 nan 8.230 nan 0.000 0.462 119 R N 1.133 121.609 120.500 -0.041 0.000 2.091 119 R HA -0.161 4.179 4.340 -0.000 0.000 0.238 119 R C -0.476 175.725 176.300 -0.165 0.000 1.136 119 R CA 1.671 57.729 56.100 -0.070 0.000 0.959 119 R CB -0.958 29.322 30.300 -0.033 0.000 0.856 119 R HN 0.201 nan 8.270 nan 0.000 0.437 120 P HA -0.128 nan 4.420 nan 0.000 0.221 120 P C 0.075 177.052 177.300 -0.538 0.000 1.145 120 P CA 1.223 64.072 63.100 -0.419 0.000 0.795 120 P CB 0.076 31.448 31.700 -0.548 0.000 0.775 121 H N -1.948 116.944 119.070 -0.297 0.000 2.652 121 H HA 0.470 5.025 4.556 -0.000 0.000 0.274 121 H C 0.995 176.160 175.328 -0.271 0.000 1.021 121 H CA 0.356 56.158 56.048 -0.410 0.000 1.187 121 H CB 0.079 29.224 29.762 -1.029 0.000 1.505 121 H HN -0.046 nan 8.280 nan 0.000 0.530 122 A N 1.155 123.912 122.820 -0.104 0.000 2.783 122 A HA -0.218 4.102 4.320 -0.000 0.000 0.292 122 A C 1.561 179.133 177.584 -0.020 0.000 1.495 122 A CA 0.885 52.892 52.037 -0.050 0.000 0.787 122 A CB -2.091 16.889 19.000 -0.034 0.000 1.017 122 A HN 0.548 nan 8.150 nan 0.000 0.516 123 A N -0.602 122.204 122.820 -0.024 0.000 2.507 123 A HA 0.582 4.902 4.320 -0.000 0.000 0.270 123 A C 1.214 178.898 177.584 0.167 0.000 1.318 123 A CA 1.052 53.131 52.037 0.070 0.000 0.924 123 A CB -0.546 18.477 19.000 0.039 0.000 1.061 123 A HN 1.971 nan 8.150 nan 0.000 0.516 124 G N 0.738 109.586 108.800 0.079 0.000 2.621 124 G HA2 0.470 4.430 3.960 -0.000 0.000 0.271 124 G HA3 0.470 4.430 3.960 -0.000 0.000 0.271 124 G C -2.504 172.242 174.900 -0.257 0.000 1.236 124 G CA -1.451 43.674 45.100 0.041 0.000 0.958 124 G HN 0.193 nan 8.290 nan 0.000 0.512 125 P HA 0.096 nan 4.420 nan 0.000 0.268 125 P C -0.622 176.447 177.300 -0.385 0.000 1.204 125 P CA 0.029 62.450 63.100 -1.132 0.000 0.768 125 P CB 1.062 31.895 31.700 -1.445 0.000 0.842 126 N N 1.547 120.103 118.700 -0.241 0.000 2.073 126 N HA 0.059 4.799 4.740 -0.000 0.000 0.227 126 N C 0.929 176.426 175.510 -0.022 0.000 1.367 126 N CA 0.219 53.219 53.050 -0.083 0.000 0.775 126 N CB -0.517 37.938 38.487 -0.053 0.000 1.234 126 N HN 0.591 nan 8.380 nan 0.000 0.512 127 G N 0.770 109.566 108.800 -0.006 0.000 2.168 127 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.257 127 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.257 127 G C -0.112 174.829 174.900 0.070 0.000 0.997 127 G CA 0.661 45.809 45.100 0.079 0.000 0.708 127 G HN 0.567 nan 8.290 nan 0.000 0.520 128 R N -0.743 119.782 120.500 0.042 0.000 2.875 128 R HA 0.615 4.955 4.340 -0.000 0.000 0.251 128 R C -0.031 176.282 176.300 0.021 0.000 1.123 128 R CA -0.501 55.614 56.100 0.025 0.000 1.064 128 R CB 0.612 30.918 30.300 0.010 0.000 1.205 128 R HN 0.113 nan 8.270 nan 0.000 0.503 129 T N 2.448 116.990 114.554 -0.020 0.000 2.870 129 T HA 0.152 4.502 4.350 -0.000 0.000 0.300 129 T C -0.020 174.610 174.700 -0.117 0.000 0.989 129 T CA -0.031 62.025 62.100 -0.075 0.000 1.139 129 T CB 0.376 69.192 68.868 -0.085 0.000 0.920 129 T HN 0.105 nan 8.240 nan 0.000 0.537 130 K N 1.512 121.746 120.400 -0.275 0.000 2.340 130 K HA 0.534 4.854 4.320 -0.000 0.000 0.244 130 K C -0.182 176.050 176.600 -0.613 0.000 0.973 130 K CA -0.766 55.314 56.287 -0.345 0.000 0.828 130 K CB 2.141 34.494 32.500 -0.245 0.000 1.226 130 K HN 0.535 nan 8.250 nan 0.000 0.437 131 S N 0.758 116.229 115.700 -0.382 0.000 2.457 131 S HA 0.175 4.645 4.470 -0.000 0.000 0.289 131 S C 1.113 175.552 174.600 -0.268 0.000 1.163 131 S CA -0.445 57.562 58.200 -0.320 0.000 1.078 131 S CB 0.982 64.078 63.200 -0.174 0.000 0.987 131 S HN 0.664 nan 8.310 nan 0.000 0.482 132 R N 3.304 123.708 120.500 -0.160 0.000 2.083 132 R HA -0.170 4.170 4.340 -0.000 0.000 0.237 132 R C 2.185 178.491 176.300 0.010 0.000 1.137 132 R CA 2.217 58.405 56.100 0.146 0.000 0.951 132 R CB -0.481 29.935 30.300 0.194 0.000 0.851 132 R HN 0.900 nan 8.270 nan 0.000 0.434 133 Q N -0.281 119.475 119.800 -0.073 0.000 2.061 133 Q HA -0.196 4.144 4.340 -0.000 0.000 0.204 133 Q C 1.945 177.840 176.000 -0.175 0.000 0.984 133 Q CA 1.939 57.669 55.803 -0.122 0.000 0.846 133 Q CB -0.172 28.490 28.738 -0.127 0.000 0.902 133 Q HN 0.502 nan 8.270 nan 0.000 0.421 134 A N 0.977 123.665 122.820 -0.220 0.000 1.858 134 A HA -0.186 4.134 4.320 -0.000 0.000 0.216 134 A C 1.977 179.277 177.584 -0.474 0.000 1.190 134 A CA 1.456 53.236 52.037 -0.428 0.000 0.617 134 A CB -0.666 18.172 19.000 -0.270 0.000 0.827 134 A HN 0.464 nan 8.150 nan 0.000 0.443 135 I N 0.024 120.543 120.570 -0.086 0.000 2.179 135 I HA -0.227 3.942 4.170 -0.000 0.000 0.242 135 I C 2.263 178.422 176.117 0.070 0.000 1.088 135 I CA 1.731 63.102 61.300 0.117 0.000 1.357 135 I CB -1.305 36.817 38.000 0.203 0.000 1.051 135 I HN 0.374 nan 8.210 nan 0.000 0.409 136 K N 0.549 120.974 120.400 0.041 0.000 2.097 136 K HA -0.121 4.199 4.320 -0.000 0.000 0.206 136 K C 2.181 178.886 176.600 0.175 0.000 1.049 136 K CA 1.385 57.746 56.287 0.124 0.000 0.933 136 K CB -0.486 32.060 32.500 0.077 0.000 0.717 136 K HN 0.438 nan 8.250 nan 0.000 0.442 137 G N 0.810 109.607 108.800 -0.005 0.000 2.418 137 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.217 137 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.217 137 G C 1.195 176.015 174.900 -0.133 0.000 1.158 137 G CA 0.549 45.602 45.100 -0.078 0.000 0.771 137 G HN 0.106 nan 8.290 nan 0.000 0.545 138 F N 0.821 120.733 119.950 -0.063 0.000 2.134 138 F HA 0.109 4.636 4.527 -0.000 0.000 0.299 138 F C 2.631 178.391 175.800 -0.066 0.000 1.097 138 F CA 0.436 58.355 58.000 -0.135 0.000 1.264 138 F CB -0.695 38.214 39.000 -0.153 0.000 1.001 138 F HN 0.026 nan 8.300 nan 0.000 0.479 139 L N -0.214 121.119 121.223 0.182 0.000 2.093 139 L HA -0.192 4.148 4.340 -0.000 0.000 0.208 139 L C 2.554 179.482 176.870 0.096 0.000 1.085 139 L CA 1.346 56.284 54.840 0.164 0.000 0.755 139 L CB -0.646 41.554 42.059 0.235 0.000 0.904 139 L HN 0.104 nan 8.230 nan 0.000 0.435 140 K N 0.719 121.125 120.400 0.009 0.000 2.097 140 K HA -0.159 4.160 4.320 -0.000 0.000 0.205 140 K C 2.114 178.611 176.600 -0.171 0.000 1.050 140 K CA 1.266 57.445 56.287 -0.180 0.000 0.938 140 K CB -0.008 32.141 32.500 -0.586 0.000 0.718 140 K HN 0.248 nan 8.250 nan 0.000 0.442 141 A N 1.444 124.193 122.820 -0.117 0.000 1.933 141 A HA -0.187 4.133 4.320 -0.000 0.000 0.218 141 A C 2.000 179.499 177.584 -0.141 0.000 1.175 141 A CA 1.869 53.848 52.037 -0.096 0.000 0.628 141 A CB -0.336 18.655 19.000 -0.014 0.000 0.814 141 A HN 0.308 nan 8.150 nan 0.000 0.444 142 K N -0.976 119.283 120.400 -0.234 0.000 2.044 142 K HA 0.075 4.395 4.320 -0.000 0.000 0.204 142 K C 1.155 177.389 176.600 -0.610 0.000 1.045 142 K CA 1.501 57.492 56.287 -0.494 0.000 0.951 142 K CB -0.494 31.526 32.500 -0.801 0.000 0.738 142 K HN 0.330 nan 8.250 nan 0.000 0.443 143 F N -0.739 119.119 119.950 -0.154 0.000 2.698 143 F HA 0.318 4.845 4.527 -0.000 0.000 0.295 143 F C 1.609 177.348 175.800 -0.102 0.000 1.124 143 F CA 0.579 58.493 58.000 -0.143 0.000 1.426 143 F CB 0.534 39.415 39.000 -0.199 0.000 1.120 143 F HN 0.346 nan 8.300 nan 0.000 0.583 144 G N -0.508 108.284 108.800 -0.013 0.000 2.213 144 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.226 144 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.226 144 G C 0.311 175.129 174.900 -0.136 0.000 0.992 144 G CA -0.185 44.872 45.100 -0.071 0.000 0.632 144 G HN 0.161 nan 8.290 nan 0.000 0.511 145 K N -0.515 119.813 120.400 -0.119 0.000 2.512 145 K HA 0.643 4.963 4.320 -0.000 0.000 0.263 145 K C -0.942 175.551 176.600 -0.177 0.000 0.966 145 K CA -0.976 55.199 56.287 -0.187 0.000 0.851 145 K CB 1.173 33.615 32.500 -0.097 0.000 1.395 145 K HN -0.003 nan 8.250 nan 0.000 0.440 146 F N 3.422 123.361 119.950 -0.018 0.000 2.456 146 F HA 0.214 4.741 4.527 -0.001 0.000 0.358 146 F C -1.383 174.374 175.800 -0.071 0.000 1.095 146 F CA -1.330 56.651 58.000 -0.033 0.000 1.216 146 F CB 0.285 39.255 39.000 -0.049 0.000 1.125 146 F HN 0.217 nan 8.300 nan 0.000 0.549 147 P HA 0.339 nan 4.420 nan 0.000 0.281 147 P C -0.600 176.625 177.300 -0.125 0.000 1.281 147 P CA -0.553 62.524 63.100 -0.040 0.000 0.811 147 P CB 1.377 33.085 31.700 0.013 0.000 1.154 148 G N 0.436 109.064 108.800 -0.288 0.000 2.379 148 G HA2 0.597 4.557 3.960 -0.000 0.000 0.327 148 G HA3 0.597 4.557 3.960 -0.000 0.000 0.327 148 G C -0.903 173.813 174.900 -0.307 0.000 1.145 148 G CA -0.702 44.195 45.100 -0.339 0.000 0.905 148 G HN 0.344 nan 8.290 nan 0.000 0.466 149 L N 2.659 123.737 121.223 -0.243 0.000 2.313 149 L HA 0.580 4.919 4.340 -0.000 0.000 0.283 149 L C 0.014 176.736 176.870 -0.248 0.000 1.013 149 L CA -0.926 53.754 54.840 -0.267 0.000 0.816 149 L CB 1.700 43.598 42.059 -0.267 0.000 1.236 149 L HN 0.356 nan 8.230 nan 0.000 0.419 150 R N 2.508 122.868 120.500 -0.233 0.000 2.494 150 R HA 0.622 4.962 4.340 -0.000 0.000 0.305 150 R C -1.269 174.943 176.300 -0.147 0.000 0.959 150 R CA -0.545 55.470 56.100 -0.141 0.000 0.864 150 R CB 1.981 32.244 30.300 -0.062 0.000 1.159 150 R HN 0.560 nan 8.270 nan 0.000 0.446 151 c N 1.414 119.948 118.600 -0.110 0.000 2.719 151 c HA 0.611 5.181 4.570 -0.000 0.000 0.327 151 c C 0.098 174.173 174.090 -0.024 0.000 1.238 151 c CA -0.731 55.558 56.329 -0.067 0.000 1.727 151 c CB 2.187 44.653 42.510 -0.073 0.000 2.256 151 c HN 0.718 nan 8.230 nan 0.000 0.489 152 R N 0.373 120.875 120.500 0.003 0.000 2.686 152 R HA 0.609 4.949 4.340 -0.000 0.000 0.286 152 R C -1.156 175.220 176.300 0.127 0.000 0.969 152 R CA -0.300 55.711 56.100 -0.149 0.000 0.898 152 R CB 2.254 32.100 30.300 -0.756 0.000 1.183 152 R HN 0.715 nan 8.270 nan 0.000 0.456 153 T N 1.235 115.865 114.554 0.126 0.000 2.795 153 T HA 0.071 4.421 4.350 -0.000 0.000 0.282 153 T C -0.508 174.438 174.700 0.410 0.000 0.980 153 T CA -0.534 61.738 62.100 0.287 0.000 1.012 153 T CB 1.120 70.088 68.868 0.166 0.000 0.936 153 T HN 0.396 nan 8.240 nan 0.000 0.457 154 D N 3.744 124.452 120.400 0.512 0.000 2.371 154 D HA 0.084 4.724 4.640 -0.000 0.000 0.256 154 D C -1.573 174.873 176.300 0.244 0.000 1.193 154 D CA -1.868 52.377 54.000 0.409 0.000 0.881 154 D CB 1.612 42.589 40.800 0.294 0.000 1.143 154 D HN 0.122 nan 8.370 nan 0.000 0.473 155 P HA -0.172 nan 4.420 nan 0.000 0.218 155 P C 1.115 178.474 177.300 0.098 0.000 1.148 155 P CA 1.237 64.413 63.100 0.127 0.000 0.822 155 P CB 0.309 32.074 31.700 0.109 0.000 0.784 156 Q N -0.036 119.820 119.800 0.094 0.000 2.008 156 Q HA -0.102 4.237 4.340 -0.000 0.000 0.196 156 Q C 1.976 178.021 176.000 0.074 0.000 0.973 156 Q CA 2.622 58.467 55.803 0.070 0.000 0.826 156 Q CB -1.417 27.353 28.738 0.053 0.000 0.894 156 Q HN 0.228 nan 8.270 nan 0.000 0.439 157 T N -2.730 111.881 114.554 0.095 0.000 3.067 157 T HA 0.177 4.526 4.350 -0.000 0.000 0.257 157 T C 0.428 175.188 174.700 0.100 0.000 1.105 157 T CA 0.450 62.607 62.100 0.094 0.000 1.104 157 T CB 0.135 69.071 68.868 0.113 0.000 0.925 157 T HN 0.311 nan 8.240 nan 0.000 0.498 158 K N -0.174 120.299 120.400 0.123 0.000 3.500 158 K HA -0.109 4.210 4.320 -0.000 0.000 0.313 158 K C 0.017 176.687 176.600 0.117 0.000 1.338 158 K CA 0.532 56.887 56.287 0.114 0.000 0.963 158 K CB -2.801 29.745 32.500 0.076 0.000 1.267 158 K HN 0.501 nan 8.250 nan 0.000 0.448 159 V N 1.731 121.729 119.914 0.140 0.000 2.614 159 V HA 0.164 4.284 4.120 -0.000 0.000 0.291 159 V C 1.004 177.153 176.094 0.091 0.000 1.049 159 V CA -0.128 62.204 62.300 0.053 0.000 1.038 159 V CB 1.685 33.495 31.823 -0.022 0.000 0.980 159 V HN 0.303 nan 8.190 nan 0.000 0.481 160 S N 4.310 120.007 115.700 -0.005 0.000 2.480 160 S HA 0.624 5.094 4.470 -0.000 0.000 0.286 160 S C -1.141 173.464 174.600 0.008 0.000 1.180 160 S CA -0.398 57.866 58.200 0.106 0.000 1.075 160 S CB 0.141 63.416 63.200 0.126 0.000 0.996 160 S HN 0.463 nan 8.310 nan 0.000 0.487 161 Y N 3.110 123.581 120.300 0.285 0.000 2.409 161 Y HA 0.488 5.038 4.550 -0.001 0.000 0.343 161 Y C -0.055 175.955 175.900 0.184 0.000 0.973 161 Y CA -1.092 57.197 58.100 0.315 0.000 1.064 161 Y CB 1.249 39.954 38.460 0.408 0.000 1.207 161 Y HN 0.571 nan 8.280 nan 0.000 0.452 162 L N 4.267 125.640 121.223 0.250 0.000 2.410 162 L HA 0.283 4.622 4.340 -0.000 0.000 0.273 162 L C 0.470 177.450 176.870 0.183 0.000 1.152 162 L CA 0.315 55.102 54.840 -0.089 0.000 0.855 162 L CB 0.625 42.461 42.059 -0.371 0.000 1.129 162 L HN 0.698 nan 8.230 nan 0.000 0.463 163 V N 0.380 120.363 119.914 0.116 0.000 3.371 163 V HA 0.496 4.616 4.120 -0.000 0.000 0.246 163 V C 0.361 176.585 176.094 0.216 0.000 1.303 163 V CA -0.028 62.404 62.300 0.219 0.000 1.156 163 V CB -0.221 31.690 31.823 0.148 0.000 0.929 163 V HN 0.773 nan 8.190 nan 0.000 0.459 164 E N -0.122 120.145 120.200 0.113 0.000 2.383 164 E HA 0.730 5.079 4.350 -0.000 0.000 0.275 164 E C -1.867 174.697 176.600 -0.059 0.000 0.918 164 E CA -0.712 55.749 56.400 0.101 0.000 0.764 164 E CB 3.333 33.057 29.700 0.041 0.000 1.252 164 E HN 0.077 nan 8.360 nan 0.000 0.449 165 V N 1.921 121.751 119.914 -0.141 0.000 2.531 165 V HA 0.351 4.470 4.120 -0.000 0.000 0.301 165 V C -0.598 175.240 176.094 -0.427 0.000 1.034 165 V CA -0.797 61.308 62.300 -0.325 0.000 0.865 165 V CB 1.826 33.357 31.823 -0.485 0.000 0.995 165 V HN 0.423 nan 8.190 nan 0.000 0.424 166 V N 3.489 123.120 119.914 -0.472 0.000 2.483 166 V HA 0.821 4.941 4.120 -0.000 0.000 0.295 166 V C 0.333 176.091 176.094 -0.560 0.000 1.035 166 V CA -0.555 61.394 62.300 -0.586 0.000 0.896 166 V CB 1.783 33.132 31.823 -0.790 0.000 0.986 166 V HN 0.981 nan 8.190 nan 0.000 0.447 167 A N 3.590 126.078 122.820 -0.553 0.000 2.273 167 A HA 0.609 4.929 4.320 -0.000 0.000 0.315 167 A C -0.329 177.041 177.584 -0.357 0.000 1.256 167 A CA -0.328 51.350 52.037 -0.597 0.000 0.851 167 A CB 0.533 18.982 19.000 -0.918 0.000 1.172 167 A HN 0.853 nan 8.150 nan 0.000 0.508 168 c N 2.303 120.662 118.600 -0.401 0.000 2.388 168 c HA 0.723 5.293 4.570 -0.000 0.000 0.362 168 c C -0.213 173.687 174.090 -0.316 0.000 1.266 168 c CA -0.160 56.066 56.329 -0.172 0.000 2.028 168 c CB -1.167 41.284 42.510 -0.098 0.000 2.440 168 c HN 0.681 nan 8.230 nan 0.000 0.547 169 F N 1.036 121.085 119.950 0.165 0.000 2.577 169 F HA 0.641 5.167 4.527 -0.001 0.000 0.318 169 F C 0.663 176.620 175.800 0.262 0.000 1.065 169 F CA -0.528 57.581 58.000 0.181 0.000 0.929 169 F CB 1.020 40.115 39.000 0.159 0.000 1.237 169 F HN 0.698 nan 8.300 nan 0.000 0.468 170 A N 1.202 124.266 122.820 0.407 0.000 2.292 170 A HA 0.243 4.562 4.320 -0.000 0.000 0.265 170 A C 1.171 178.994 177.584 0.398 0.000 1.133 170 A CA -0.399 51.822 52.037 0.306 0.000 0.807 170 A CB 0.221 19.349 19.000 0.214 0.000 1.102 170 A HN 0.825 nan 8.150 nan 0.000 0.502 171 Q N 0.399 120.348 119.800 0.248 0.000 2.308 171 Q HA -0.226 4.114 4.340 -0.000 0.000 0.209 171 Q C 0.543 176.817 176.000 0.457 0.000 0.985 171 Q CA 1.870 57.807 55.803 0.223 0.000 0.881 171 Q CB -0.713 27.973 28.738 -0.087 0.000 0.917 171 Q HN 0.871 nan 8.270 nan 0.000 0.443 172 D N 0.141 120.777 120.400 0.393 0.000 2.363 172 D HA 0.074 4.714 4.640 -0.000 0.000 0.220 172 D C 1.196 177.806 176.300 0.517 0.000 0.994 172 D CA 0.816 55.062 54.000 0.411 0.000 0.890 172 D CB -0.431 40.521 40.800 0.252 0.000 0.906 172 D HN 0.386 nan 8.370 nan 0.000 0.530 173 G N -0.053 109.072 108.800 0.541 0.000 2.168 173 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.257 173 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.257 173 G C 0.899 175.713 174.900 -0.142 0.000 0.997 173 G CA 1.130 46.288 45.100 0.098 0.000 0.708 173 G HN 0.808 nan 8.290 nan 0.000 0.520 174 S N -2.977 112.799 115.700 0.128 0.000 2.692 174 S HA 0.281 4.751 4.470 -0.000 0.000 0.269 174 S C 0.560 175.347 174.600 0.312 0.000 1.080 174 S CA 0.998 59.266 58.200 0.113 0.000 1.058 174 S CB 0.634 63.889 63.200 0.093 0.000 0.982 174 S HN 0.549 nan 8.310 nan 0.000 0.534 175 T N 4.197 118.949 114.554 0.331 0.000 2.723 175 T HA 0.521 4.871 4.350 -0.000 0.000 0.297 175 T C -0.470 174.365 174.700 0.226 0.000 0.925 175 T CA -0.301 61.948 62.100 0.249 0.000 1.030 175 T CB 0.874 69.844 68.868 0.170 0.000 0.905 175 T HN 0.312 nan 8.240 nan 0.000 0.502 176 L N 6.291 127.546 121.223 0.054 0.000 2.453 176 L HA 0.507 4.847 4.340 -0.000 0.000 0.272 176 L C -0.155 176.625 176.870 -0.150 0.000 1.182 176 L CA 0.265 54.915 54.840 -0.316 0.000 0.858 176 L CB -0.015 41.873 42.059 -0.286 0.000 1.120 176 L HN 0.642 nan 8.230 nan 0.000 0.474 177 I N -0.300 120.161 120.570 -0.182 0.000 3.145 177 I HA 0.524 4.694 4.170 -0.000 0.000 0.313 177 I C -0.920 175.156 176.117 -0.068 0.000 1.122 177 I CA -1.095 60.169 61.300 -0.060 0.000 0.987 177 I CB 1.809 39.820 38.000 0.018 0.000 1.236 177 I HN 0.340 nan 8.210 nan 0.000 0.453 178 D N 2.108 122.508 120.400 0.001 0.000 2.389 178 D HA 0.198 4.837 4.640 -0.000 0.000 0.247 178 D C -0.593 175.727 176.300 0.032 0.000 1.128 178 D CA 0.116 54.145 54.000 0.049 0.000 0.884 178 D CB 1.439 42.320 40.800 0.135 0.000 1.194 178 D HN 0.472 nan 8.370 nan 0.000 0.441 179 c N 1.031 119.631 118.600 0.000 0.000 2.398 179 c HA 0.363 4.933 4.570 -0.000 0.000 0.364 179 c C 1.771 175.852 174.090 -0.016 0.000 1.219 179 c CA -0.339 55.945 56.329 -0.074 0.000 2.312 179 c CB 0.942 43.307 42.510 -0.242 0.000 2.428 179 c HN 0.764 nan 8.230 nan 0.000 0.564 180 T N -1.368 113.188 114.554 0.004 0.000 2.986 180 T HA 0.233 4.583 4.350 -0.000 0.000 0.264 180 T C 0.361 175.063 174.700 0.003 0.000 0.964 180 T CA -0.104 62.001 62.100 0.008 0.000 0.895 180 T CB 0.113 69.010 68.868 0.048 0.000 1.163 180 T HN 0.667 nan 8.240 nan 0.000 0.517 181 R N 1.846 122.357 120.500 0.018 0.000 2.387 181 R HA 0.604 4.944 4.340 -0.000 0.000 0.314 181 R C -1.381 174.889 176.300 -0.051 0.000 0.958 181 R CA -0.629 55.497 56.100 0.043 0.000 0.846 181 R CB 1.232 31.659 30.300 0.211 0.000 1.147 181 R HN 0.308 nan 8.270 nan 0.000 0.447 182 D N 0.853 121.230 120.400 -0.038 0.000 2.457 182 D HA 0.154 4.794 4.640 -0.000 0.000 0.240 182 D C 0.749 177.039 176.300 -0.017 0.000 1.041 182 D CA -0.336 53.623 54.000 -0.068 0.000 0.861 182 D CB 2.401 43.157 40.800 -0.074 0.000 1.394 182 D HN 0.548 nan 8.370 nan 0.000 0.473 183 T N -3.178 111.361 114.554 -0.025 0.000 3.022 183 T HA 0.126 4.475 4.350 -0.000 0.000 0.250 183 T C 0.977 175.672 174.700 -0.008 0.000 1.060 183 T CA -0.060 62.044 62.100 0.006 0.000 1.013 183 T CB -0.287 68.597 68.868 0.026 0.000 0.982 183 T HN 0.323 nan 8.240 nan 0.000 0.508 184 c N 2.692 121.264 118.600 -0.046 0.000 2.605 184 c HA 0.718 5.288 4.570 -0.000 0.000 0.404 184 c C 1.722 175.851 174.090 0.065 0.000 1.284 184 c CA -0.750 55.564 56.329 -0.024 0.000 2.199 184 c CB 0.041 42.456 42.510 -0.158 0.000 2.647 184 c HN 0.687 nan 8.230 nan 0.000 0.604 185 G N 1.139 110.013 108.800 0.123 0.000 2.535 185 G HA2 0.448 4.408 3.960 -0.000 0.000 0.282 185 G HA3 0.448 4.408 3.960 -0.000 0.000 0.282 185 G C 1.012 175.994 174.900 0.136 0.000 1.350 185 G CA 0.262 45.424 45.100 0.103 0.000 1.039 185 G HN 1.018 nan 8.290 nan 0.000 0.509 186 A N -0.790 122.068 122.820 0.064 0.000 2.024 186 A HA 0.040 4.359 4.320 -0.000 0.000 0.220 186 A C 1.115 178.684 177.584 -0.025 0.000 1.164 186 A CA 0.997 53.046 52.037 0.021 0.000 0.643 186 A CB -0.306 18.685 19.000 -0.016 0.000 0.806 186 A HN 0.524 nan 8.150 nan 0.000 0.451 187 N N -1.562 117.129 118.700 -0.015 0.000 2.284 187 N HA 0.647 5.386 4.740 -0.000 0.000 0.289 187 N C -1.233 174.251 175.510 -0.043 0.000 1.179 187 N CA -0.157 52.786 53.050 -0.179 0.000 0.774 187 N CB 2.243 40.646 38.487 -0.141 0.000 1.548 187 N HN 0.273 nan 8.380 nan 0.000 0.473 188 F N -1.577 118.365 119.950 -0.013 0.000 2.773 188 F HA 0.580 5.107 4.527 -0.000 0.000 0.314 188 F C -1.348 174.446 175.800 -0.009 0.000 1.160 188 F CA -1.168 56.818 58.000 -0.024 0.000 0.920 188 F CB 0.691 39.694 39.000 0.006 0.000 1.323 188 F HN 0.190 nan 8.300 nan 0.000 0.457 189 I N 2.468 123.169 120.570 0.219 0.000 2.428 189 I HA 0.464 4.633 4.170 -0.000 0.000 0.289 189 I C -0.899 175.523 176.117 0.508 0.000 1.019 189 I CA -0.259 61.143 61.300 0.170 0.000 1.351 189 I CB 1.344 39.248 38.000 -0.160 0.000 1.412 189 I HN 0.611 nan 8.210 nan 0.000 0.513 190 F N 0.000 120.082 119.950 0.220 0.000 2.286 190 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 190 F CA 0.000 58.108 58.000 0.179 0.000 1.383 190 F CB 0.000 39.138 39.000 0.230 0.000 1.145 190 F HN 0.000 nan 8.300 nan 0.000 0.574