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 1afu_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 0.000 176.609 176.600 0.016 0.000 0.988 1 K CA 0.000 56.295 56.287 0.014 0.000 0.838 1 K CB 0.000 32.509 32.500 0.014 0.000 1.064 2 E N 0.935 121.147 120.200 0.020 0.000 2.343 2 E HA 0.437 4.788 4.350 0.002 0.000 0.286 2 E C -0.297 176.321 176.600 0.031 0.000 0.915 2 E CA -0.065 56.350 56.400 0.024 0.000 0.784 2 E CB 1.680 31.393 29.700 0.022 0.000 1.251 2 E HN 1.018 nan 8.360 nan 0.000 0.407 3 T N 0.722 115.297 114.554 0.035 0.000 2.813 3 T HA 0.406 4.757 4.350 0.002 0.000 0.297 3 T C 1.365 176.097 174.700 0.054 0.000 1.036 3 T CA 0.075 62.198 62.100 0.039 0.000 1.044 3 T CB 1.469 70.359 68.868 0.036 0.000 0.993 3 T HN 0.524 nan 8.240 nan 0.000 0.535 4 A N 1.180 124.033 122.820 0.056 0.000 1.940 4 A HA 0.142 4.463 4.320 0.002 0.000 0.219 4 A C 2.638 180.290 177.584 0.114 0.000 1.176 4 A CA 1.839 53.924 52.037 0.080 0.000 0.631 4 A CB -1.531 17.504 19.000 0.059 0.000 0.814 4 A HN 1.222 nan 8.150 nan 0.000 0.446 5 A N -0.250 122.620 122.820 0.083 0.000 1.898 5 A HA 0.199 4.520 4.320 0.002 0.000 0.216 5 A C 2.486 180.160 177.584 0.150 0.000 1.181 5 A CA 1.981 54.077 52.037 0.098 0.000 0.620 5 A CB -0.942 18.084 19.000 0.045 0.000 0.819 5 A HN 1.043 nan 8.150 nan 0.000 0.442 6 A N -0.391 122.491 122.820 0.102 0.000 1.968 6 A HA -0.099 4.222 4.320 0.002 0.000 0.217 6 A C 2.105 179.738 177.584 0.083 0.000 1.169 6 A CA 1.840 53.928 52.037 0.085 0.000 0.638 6 A CB -0.384 18.648 19.000 0.054 0.000 0.812 6 A HN 0.552 nan 8.150 nan 0.000 0.446 7 K N -1.341 119.114 120.400 0.091 0.000 2.057 7 K HA -0.140 4.181 4.320 0.002 0.000 0.206 7 K C 1.780 178.426 176.600 0.077 0.000 1.050 7 K CA 1.558 57.884 56.287 0.065 0.000 0.935 7 K CB -0.333 32.213 32.500 0.077 0.000 0.715 7 K HN 0.398 nan 8.250 nan 0.000 0.439 8 F N 2.275 122.254 119.950 0.049 0.000 2.102 8 F HA -0.168 4.360 4.527 0.001 0.000 0.298 8 F C 1.791 177.634 175.800 0.071 0.000 1.105 8 F CA 1.758 59.828 58.000 0.116 0.000 1.239 8 F CB -0.032 39.046 39.000 0.129 0.000 0.991 8 F HN 0.131 nan 8.300 nan 0.000 0.474 9 E N 0.003 120.295 120.200 0.153 0.000 2.085 9 E HA -0.293 4.058 4.350 0.002 0.000 0.194 9 E C 2.312 178.864 176.600 -0.079 0.000 0.994 9 E CA 1.402 57.832 56.400 0.050 0.000 0.801 9 E CB -0.340 29.429 29.700 0.115 0.000 0.743 9 E HN 0.423 nan 8.360 nan 0.000 0.453 10 R N 1.058 121.514 120.500 -0.073 0.000 2.073 10 R HA -0.187 4.154 4.340 0.002 0.000 0.234 10 R C 2.156 178.339 176.300 -0.195 0.000 1.134 10 R CA 1.767 57.811 56.100 -0.092 0.000 0.952 10 R CB 0.032 30.293 30.300 -0.065 0.000 0.850 10 R HN 0.204 nan 8.270 nan 0.000 0.433 11 Q N -1.487 118.069 119.800 -0.406 0.000 2.269 11 Q HA -0.071 4.270 4.340 0.002 0.000 0.201 11 Q C 1.094 176.340 176.000 -1.257 0.000 0.946 11 Q CA 0.850 56.190 55.803 -0.772 0.000 0.877 11 Q CB 0.385 28.552 28.738 -0.953 0.000 0.963 11 Q HN 0.619 nan 8.270 nan 0.000 0.472 12 H N -1.751 116.894 119.070 -0.709 0.000 3.255 12 H HA 0.253 4.810 4.556 0.001 0.000 0.256 12 H C 0.200 175.268 175.328 -0.434 0.000 1.049 12 H CA -0.004 55.537 56.048 -0.844 0.000 1.202 12 H CB 0.856 29.920 29.762 -1.164 0.000 1.497 12 H HN 0.098 nan 8.280 nan 0.000 0.503 13 M N 1.603 121.117 119.600 -0.143 0.000 2.157 13 M HA 0.208 4.689 4.480 0.002 0.000 0.354 13 M C -0.517 175.853 176.300 0.116 0.000 1.170 13 M CA -0.206 55.106 55.300 0.020 0.000 1.060 13 M CB 1.331 33.964 32.600 0.055 0.000 1.615 13 M HN 0.006 nan 8.290 nan 0.000 0.460 14 D N 1.018 121.489 120.400 0.118 0.000 2.586 14 D HA 0.294 4.935 4.640 0.002 0.000 0.254 14 D C 0.013 176.429 176.300 0.194 0.000 1.248 14 D CA -0.043 54.046 54.000 0.147 0.000 0.843 14 D CB 0.737 41.640 40.800 0.171 0.000 1.332 14 D HN 0.424 nan 8.370 nan 0.000 0.523 15 S N -0.396 115.384 115.700 0.134 0.000 2.522 15 S HA -0.058 4.413 4.470 0.002 0.000 0.227 15 S C 1.888 176.550 174.600 0.103 0.000 0.986 15 S CA 0.177 58.452 58.200 0.124 0.000 0.929 15 S CB 0.190 63.443 63.200 0.089 0.000 0.769 15 S HN 0.373 nan 8.310 nan 0.000 0.529 16 S N 1.647 117.404 115.700 0.095 0.000 2.368 16 S HA -0.065 4.406 4.470 0.002 0.000 0.225 16 S C 1.277 175.897 174.600 0.034 0.000 1.030 16 S CA 1.278 59.512 58.200 0.057 0.000 0.999 16 S CB -0.299 62.929 63.200 0.047 0.000 0.844 16 S HN 0.801 nan 8.310 nan 0.000 0.459 17 T N -0.303 114.276 114.554 0.040 0.000 2.856 17 T HA 0.492 4.843 4.350 0.002 0.000 0.283 17 T C 0.873 175.454 174.700 -0.198 0.000 1.008 17 T CA -0.315 61.726 62.100 -0.098 0.000 0.997 17 T CB 1.872 70.625 68.868 -0.191 0.000 0.992 17 T HN 0.082 nan 8.240 nan 0.000 0.454 18 S N 1.054 116.631 115.700 -0.205 0.000 2.515 18 S HA 0.443 4.914 4.470 0.002 0.000 0.231 18 S C 0.865 175.257 174.600 -0.346 0.000 0.987 18 S CA 0.043 58.142 58.200 -0.168 0.000 0.936 18 S CB -0.414 62.728 63.200 -0.097 0.000 0.766 18 S HN 1.346 nan 8.310 nan 0.000 0.528 19 A N 0.317 122.734 122.820 -0.671 0.000 2.515 19 A HA 0.818 5.139 4.320 0.002 0.000 0.299 19 A C -0.875 176.175 177.584 -0.890 0.000 1.179 19 A CA -0.533 51.085 52.037 -0.699 0.000 0.656 19 A CB 0.105 18.922 19.000 -0.304 0.000 1.306 19 A HN 0.896 nan 8.150 nan 0.000 0.459 20 A N 0.974 123.453 122.820 -0.568 0.000 2.475 20 A HA 0.476 4.797 4.320 0.002 0.000 0.293 20 A C 1.401 178.714 177.584 -0.452 0.000 1.252 20 A CA 0.487 52.111 52.037 -0.688 0.000 0.920 20 A CB -0.896 17.898 19.000 -0.343 0.000 1.125 20 A HN 1.941 nan 8.150 nan 0.000 0.528 21 S N 2.418 117.846 115.700 -0.453 0.000 2.372 21 S HA -0.103 4.368 4.470 0.002 0.000 0.227 21 S C 0.971 175.529 174.600 -0.071 0.000 1.044 21 S CA 1.329 59.428 58.200 -0.169 0.000 1.050 21 S CB -0.711 62.466 63.200 -0.037 0.000 0.901 21 S HN 1.842 nan 8.310 nan 0.000 0.447 22 S N -0.602 115.096 115.700 -0.004 0.000 2.661 22 S HA 0.528 4.999 4.470 0.002 0.000 0.268 22 S C 0.691 175.328 174.600 0.063 0.000 1.162 22 S CA -0.226 57.986 58.200 0.021 0.000 0.817 22 S CB 1.006 64.221 63.200 0.025 0.000 1.141 22 S HN 0.458 nan 8.310 nan 0.000 0.477 23 S N 1.073 116.801 115.700 0.047 0.000 2.419 23 S HA -0.163 4.308 4.470 0.002 0.000 0.235 23 S C 1.157 175.805 174.600 0.081 0.000 1.019 23 S CA 1.428 59.664 58.200 0.061 0.000 0.982 23 S CB -0.904 62.320 63.200 0.040 0.000 0.789 23 S HN 0.665 nan 8.310 nan 0.000 0.490 24 N N 0.608 119.351 118.700 0.071 0.000 2.409 24 N HA 0.032 4.773 4.740 0.002 0.000 0.179 24 N C 1.143 176.691 175.510 0.063 0.000 1.032 24 N CA 0.763 53.847 53.050 0.056 0.000 0.898 24 N CB -0.686 37.818 38.487 0.030 0.000 0.971 24 N HN 0.584 nan 8.380 nan 0.000 0.441 25 Y N 1.585 121.863 120.300 -0.037 0.000 2.002 25 Y HA -0.398 4.154 4.550 0.002 0.000 0.268 25 Y C 2.377 178.214 175.900 -0.104 0.000 1.177 25 Y CA 1.750 59.804 58.100 -0.076 0.000 1.111 25 Y CB -0.719 37.698 38.460 -0.072 0.000 0.952 25 Y HN 0.070 nan 8.280 nan 0.000 0.491 26 c N 0.799 119.407 118.600 0.013 0.000 2.413 26 c HA -0.206 4.365 4.570 0.002 0.000 0.276 26 c C 2.541 176.539 174.090 -0.153 0.000 1.248 26 c CA 1.311 57.574 56.329 -0.110 0.000 1.742 26 c CB -1.454 41.119 42.510 0.105 0.000 2.017 26 c HN 0.655 nan 8.230 nan 0.000 0.481 27 N N 0.731 119.431 118.700 0.001 0.000 2.104 27 N HA -0.145 4.596 4.740 0.002 0.000 0.190 27 N C 1.793 177.263 175.510 -0.067 0.000 1.024 27 N CA 1.412 54.493 53.050 0.052 0.000 0.853 27 N CB -0.482 38.045 38.487 0.067 0.000 1.008 27 N HN 0.690 nan 8.380 nan 0.000 0.424 28 Q N -0.325 119.384 119.800 -0.151 0.000 2.049 28 Q HA 0.079 4.420 4.340 0.002 0.000 0.198 28 Q C 1.982 177.813 176.000 -0.282 0.000 0.971 28 Q CA 0.848 56.538 55.803 -0.189 0.000 0.833 28 Q CB -0.023 28.602 28.738 -0.189 0.000 0.896 28 Q HN 0.265 nan 8.270 nan 0.000 0.434 29 M N -0.031 119.274 119.600 -0.491 0.000 2.132 29 M HA -0.071 4.410 4.480 0.002 0.000 0.263 29 M C 2.108 178.210 176.300 -0.331 0.000 1.065 29 M CA 1.272 56.206 55.300 -0.610 0.000 1.122 29 M CB -0.629 31.193 32.600 -1.296 0.000 1.365 29 M HN 0.302 nan 8.290 nan 0.000 0.411 30 M N -0.149 119.277 119.600 -0.289 0.000 2.149 30 M HA -0.187 4.294 4.480 0.002 0.000 0.261 30 M C 2.071 178.304 176.300 -0.111 0.000 1.064 30 M CA 1.545 56.715 55.300 -0.218 0.000 1.102 30 M CB -1.223 31.055 32.600 -0.536 0.000 1.369 30 M HN 0.270 nan 8.290 nan 0.000 0.408 31 K N -0.564 119.779 120.400 -0.095 0.000 2.021 31 K HA -0.071 4.250 4.320 0.002 0.000 0.205 31 K C 2.313 178.876 176.600 -0.061 0.000 1.047 31 K CA 1.345 57.603 56.287 -0.048 0.000 0.943 31 K CB -0.049 32.428 32.500 -0.037 0.000 0.725 31 K HN 0.105 nan 8.250 nan 0.000 0.439 32 S N 0.469 116.111 115.700 -0.097 0.000 2.374 32 S HA -0.113 4.358 4.470 0.002 0.000 0.227 32 S C 1.683 176.240 174.600 -0.071 0.000 1.037 32 S CA 1.202 59.346 58.200 -0.094 0.000 1.024 32 S CB -0.121 62.992 63.200 -0.145 0.000 0.861 32 S HN 0.252 nan 8.310 nan 0.000 0.456 33 R N 1.298 121.758 120.500 -0.067 0.000 2.320 33 R HA 0.238 4.579 4.340 0.002 0.000 0.211 33 R C 0.411 176.688 176.300 -0.038 0.000 0.931 33 R CA 0.020 56.099 56.100 -0.036 0.000 1.071 33 R CB -1.085 29.227 30.300 0.020 0.000 1.025 33 R HN 0.478 nan 8.270 nan 0.000 0.495 34 N N 0.472 119.153 118.700 -0.032 0.000 2.776 34 N HA -0.183 4.558 4.740 0.002 0.000 0.250 34 N C 0.324 175.827 175.510 -0.012 0.000 1.112 34 N CA 0.557 53.598 53.050 -0.015 0.000 0.733 34 N CB -1.261 37.218 38.487 -0.013 0.000 1.097 34 N HN 0.275 nan 8.380 nan 0.000 0.558 35 L N -0.127 121.081 121.223 -0.025 0.000 2.591 35 L HA 0.057 4.398 4.340 0.002 0.000 0.228 35 L C 1.444 178.337 176.870 0.038 0.000 1.133 35 L CA 1.271 56.094 54.840 -0.028 0.000 0.880 35 L CB -0.009 41.997 42.059 -0.088 0.000 1.033 35 L HN 0.229 nan 8.230 nan 0.000 0.450 36 T N -4.768 109.828 114.554 0.071 0.000 3.355 36 T HA 0.134 4.485 4.350 0.002 0.000 0.276 36 T C 0.919 175.731 174.700 0.187 0.000 1.003 36 T CA -0.514 61.681 62.100 0.159 0.000 0.943 36 T CB 0.428 69.403 68.868 0.179 0.000 1.158 36 T HN 0.087 nan 8.240 nan 0.000 0.513 37 K N 0.630 121.117 120.400 0.145 0.000 2.308 37 K HA 0.101 4.422 4.320 0.002 0.000 0.197 37 K C 0.379 177.097 176.600 0.196 0.000 1.049 37 K CA 0.748 57.126 56.287 0.152 0.000 0.991 37 K CB 0.379 32.924 32.500 0.075 0.000 0.836 37 K HN 0.174 nan 8.250 nan 0.000 0.500 38 D N 0.189 120.656 120.400 0.112 0.000 2.441 38 D HA 0.077 4.718 4.640 0.002 0.000 0.210 38 D C -0.296 175.864 176.300 -0.232 0.000 1.102 38 D CA 0.077 54.073 54.000 -0.008 0.000 0.840 38 D CB 0.655 41.442 40.800 -0.021 0.000 0.990 38 D HN 0.241 nan 8.370 nan 0.000 0.505 39 R N -2.014 118.395 120.500 -0.152 0.000 3.110 39 R HA 0.285 4.626 4.340 0.002 0.000 0.287 39 R C -1.600 174.765 176.300 0.108 0.000 0.969 39 R CA -0.821 55.092 56.100 -0.312 0.000 0.828 39 R CB -0.212 29.952 30.300 -0.227 0.000 1.354 39 R HN -0.120 nan 8.270 nan 0.000 0.524 40 c N 1.662 120.360 118.600 0.163 0.000 2.349 40 c HA 0.308 4.879 4.570 0.002 0.000 0.348 40 c C 0.538 174.736 174.090 0.181 0.000 1.223 40 c CA -0.359 56.110 56.329 0.232 0.000 1.746 40 c CB -0.213 42.397 42.510 0.165 0.000 2.360 40 c HN 0.634 nan 8.230 nan 0.000 0.533 41 K N 4.900 125.422 120.400 0.203 0.000 2.436 41 K HA 0.055 4.376 4.320 0.002 0.000 0.282 41 K C -1.505 175.238 176.600 0.239 0.000 1.044 41 K CA -0.713 55.660 56.287 0.143 0.000 1.028 41 K CB 0.743 33.284 32.500 0.069 0.000 0.919 41 K HN 0.343 nan 8.250 nan 0.000 0.474 42 P HA -0.202 nan 4.420 nan 0.000 0.214 42 P C -0.115 177.309 177.300 0.207 0.000 1.163 42 P CA 0.937 64.128 63.100 0.151 0.000 0.889 42 P CB 0.028 31.777 31.700 0.081 0.000 0.790 43 V N -4.524 115.475 119.914 0.141 0.000 3.007 43 V HA 0.806 4.927 4.120 0.002 0.000 0.311 43 V C -1.261 174.846 176.094 0.021 0.000 1.120 43 V CA -1.133 61.232 62.300 0.108 0.000 0.980 43 V CB 2.133 34.004 31.823 0.080 0.000 1.033 43 V HN -0.044 nan 8.190 nan 0.000 0.429 44 N N 0.602 119.274 118.700 -0.047 0.000 2.446 44 N HA 0.653 5.394 4.740 0.002 0.000 0.272 44 N C -1.313 174.033 175.510 -0.274 0.000 1.127 44 N CA -0.143 52.784 53.050 -0.205 0.000 0.896 44 N CB 2.688 40.973 38.487 -0.337 0.000 1.658 44 N HN 0.969 nan 8.380 nan 0.000 0.483 45 T N 2.408 116.682 114.554 -0.467 0.000 2.807 45 T HA 0.545 4.896 4.350 0.002 0.000 0.279 45 T C -1.055 173.221 174.700 -0.707 0.000 0.993 45 T CA -0.165 61.616 62.100 -0.531 0.000 0.970 45 T CB 0.253 68.606 68.868 -0.858 0.000 0.950 45 T HN 0.248 nan 8.240 nan 0.000 0.441 46 F N 1.646 121.415 119.950 -0.302 0.000 2.450 46 F HA 0.585 5.113 4.527 0.001 0.000 0.332 46 F C 0.035 175.576 175.800 -0.432 0.000 1.093 46 F CA -0.947 56.861 58.000 -0.320 0.000 1.003 46 F CB 1.530 40.415 39.000 -0.191 0.000 1.151 46 F HN 0.172 nan 8.300 nan 0.000 0.474 47 V N 3.274 123.065 119.914 -0.205 0.000 2.370 47 V HA 0.219 4.340 4.120 0.002 0.000 0.283 47 V C -0.085 175.898 176.094 -0.185 0.000 1.023 47 V CA -0.820 61.386 62.300 -0.157 0.000 0.857 47 V CB 0.969 32.806 31.823 0.025 0.000 0.985 47 V HN 0.655 nan 8.190 nan 0.000 0.443 48 H N 3.744 122.858 119.070 0.074 0.000 2.595 48 H HA 0.456 5.013 4.556 0.002 0.000 0.264 48 H C -0.099 175.257 175.328 0.046 0.000 1.503 48 H CA -0.159 55.918 56.048 0.049 0.000 1.142 48 H CB 0.262 30.025 29.762 0.001 0.000 1.554 48 H HN 0.624 nan 8.280 nan 0.000 0.501 49 E N 0.692 120.968 120.200 0.126 0.000 2.410 49 E HA 0.221 4.572 4.350 0.002 0.000 0.269 49 E C 0.041 176.698 176.600 0.095 0.000 0.937 49 E CA -0.782 55.680 56.400 0.103 0.000 0.793 49 E CB 2.053 31.808 29.700 0.093 0.000 1.314 49 E HN 0.317 nan 8.360 nan 0.000 0.447 50 S N 0.307 116.055 115.700 0.079 0.000 2.579 50 S HA 0.016 4.487 4.470 0.002 0.000 0.275 50 S C 1.221 175.869 174.600 0.081 0.000 1.345 50 S CA -0.547 57.697 58.200 0.072 0.000 1.031 50 S CB 0.599 63.833 63.200 0.057 0.000 0.892 50 S HN 0.507 nan 8.310 nan 0.000 0.529 51 L N 2.783 124.055 121.223 0.081 0.000 2.013 51 L HA -0.054 4.287 4.340 0.002 0.000 0.212 51 L C 2.666 179.577 176.870 0.070 0.000 1.073 51 L CA 2.528 57.422 54.840 0.090 0.000 0.753 51 L CB -1.762 40.344 42.059 0.079 0.000 0.890 51 L HN 0.980 nan 8.230 nan 0.000 0.432 52 A N -1.063 121.789 122.820 0.053 0.000 1.940 52 A HA -0.243 4.078 4.320 0.002 0.000 0.219 52 A C 1.999 179.606 177.584 0.039 0.000 1.176 52 A CA 1.981 54.041 52.037 0.039 0.000 0.631 52 A CB -0.832 18.189 19.000 0.035 0.000 0.814 52 A HN 0.535 nan 8.150 nan 0.000 0.446 53 D N -0.580 119.851 120.400 0.050 0.000 2.144 53 D HA -0.071 4.570 4.640 0.002 0.000 0.200 53 D C 1.996 178.327 176.300 0.051 0.000 0.978 53 D CA 1.272 55.303 54.000 0.052 0.000 0.833 53 D CB -0.253 40.583 40.800 0.059 0.000 0.961 53 D HN 0.225 nan 8.370 nan 0.000 0.470 54 V N 0.533 120.489 119.914 0.069 0.000 2.453 54 V HA -0.192 3.929 4.120 0.002 0.000 0.247 54 V C 2.334 178.432 176.094 0.007 0.000 1.048 54 V CA 1.363 63.709 62.300 0.076 0.000 1.049 54 V CB -0.428 31.495 31.823 0.167 0.000 0.672 54 V HN 0.173 nan 8.190 nan 0.000 0.457 55 Q N 0.034 119.832 119.800 -0.003 0.000 2.119 55 Q HA -0.120 4.221 4.340 0.002 0.000 0.201 55 Q C 2.362 178.320 176.000 -0.070 0.000 0.972 55 Q CA 1.579 57.347 55.803 -0.059 0.000 0.847 55 Q CB -0.408 28.311 28.738 -0.031 0.000 0.903 55 Q HN 0.658 nan 8.270 nan 0.000 0.433 56 A N 0.330 123.133 122.820 -0.029 0.000 2.131 56 A HA -0.125 4.196 4.320 0.002 0.000 0.220 56 A C 2.176 179.730 177.584 -0.050 0.000 1.158 56 A CA 0.996 53.020 52.037 -0.023 0.000 0.665 56 A CB -0.464 18.545 19.000 0.015 0.000 0.795 56 A HN 0.221 nan 8.150 nan 0.000 0.460 57 V N -1.155 118.719 119.914 -0.068 0.000 2.720 57 V HA -0.279 3.842 4.120 0.002 0.000 0.256 57 V C 2.309 178.296 176.094 -0.177 0.000 1.082 57 V CA 1.712 63.957 62.300 -0.092 0.000 1.101 57 V CB -1.077 30.708 31.823 -0.063 0.000 0.693 57 V HN 0.719 nan 8.190 nan 0.000 0.479 58 c N 0.753 119.189 118.600 -0.272 0.000 2.449 58 c HA -0.044 4.527 4.570 0.002 0.000 0.283 58 c C 2.576 176.295 174.090 -0.618 0.000 1.453 58 c CA 1.159 57.148 56.329 -0.567 0.000 1.779 58 c CB -1.401 40.856 42.510 -0.423 0.000 1.779 58 c HN 0.734 nan 8.230 nan 0.000 0.546 59 S N -1.283 114.256 115.700 -0.268 0.000 2.593 59 S HA 0.186 4.657 4.470 0.002 0.000 0.236 59 S C 0.509 175.103 174.600 -0.010 0.000 0.991 59 S CA -0.354 57.768 58.200 -0.129 0.000 0.963 59 S CB -0.035 63.143 63.200 -0.037 0.000 0.865 59 S HN 0.702 nan 8.310 nan 0.000 0.488 60 Q N 1.475 121.241 119.800 -0.055 0.000 3.014 60 Q HA 0.345 4.686 4.340 0.002 0.000 0.208 60 Q C -0.213 175.750 176.000 -0.062 0.000 1.154 60 Q CA -0.726 54.993 55.803 -0.140 0.000 0.459 60 Q CB 0.171 28.624 28.738 -0.475 0.000 5.395 60 Q HN 0.261 nan 8.270 nan 0.000 0.328 61 K N 2.465 122.632 120.400 -0.389 0.000 2.363 61 K HA 0.018 4.339 4.320 0.002 0.000 0.289 61 K C -0.510 176.078 176.600 -0.020 0.000 1.063 61 K CA 0.094 56.318 56.287 -0.105 0.000 0.967 61 K CB 0.040 32.434 32.500 -0.177 0.000 0.987 61 K HN 0.401 nan 8.250 nan 0.000 0.473 62 N N 3.870 122.569 118.700 -0.003 0.000 2.470 62 N HA 0.106 4.847 4.740 0.002 0.000 0.268 62 N C -0.701 174.670 175.510 -0.232 0.000 1.136 62 N CA -0.445 52.435 53.050 -0.283 0.000 0.961 62 N CB 0.743 39.125 38.487 -0.176 0.000 1.067 62 N HN 0.344 nan 8.380 nan 0.000 0.468 63 V N 0.302 120.032 119.914 -0.307 0.000 3.130 63 V HA 0.792 4.913 4.120 0.002 0.000 0.310 63 V C -0.167 175.809 176.094 -0.196 0.000 1.158 63 V CA -1.250 60.934 62.300 -0.193 0.000 1.029 63 V CB 0.987 32.718 31.823 -0.153 0.000 1.057 63 V HN 0.684 nan 8.190 nan 0.000 0.436 64 A N 0.693 123.435 122.820 -0.130 0.000 2.440 64 A HA 0.565 4.886 4.320 0.002 0.000 0.251 64 A C 0.392 177.917 177.584 -0.098 0.000 1.089 64 A CA -0.093 51.880 52.037 -0.107 0.000 0.779 64 A CB -0.205 18.752 19.000 -0.073 0.000 1.022 64 A HN 1.159 nan 8.150 nan 0.000 0.492 65 c N 1.644 120.191 118.600 -0.088 0.000 2.520 65 c HA 0.222 4.793 4.570 0.002 0.000 0.376 65 c C 1.970 176.038 174.090 -0.036 0.000 1.268 65 c CA -0.530 55.764 56.329 -0.058 0.000 2.414 65 c CB 0.461 42.933 42.510 -0.064 0.000 2.521 65 c HN 1.026 nan 8.230 nan 0.000 0.618 66 K N 1.619 122.014 120.400 -0.007 0.000 2.211 66 K HA -0.154 4.167 4.320 0.002 0.000 0.204 66 K C 1.335 177.931 176.600 -0.008 0.000 1.047 66 K CA 1.598 57.885 56.287 -0.001 0.000 0.935 66 K CB -0.144 32.372 32.500 0.025 0.000 0.728 66 K HN 0.741 nan 8.250 nan 0.000 0.452 67 N N -0.377 118.310 118.700 -0.021 0.000 2.383 67 N HA -0.000 4.741 4.740 0.002 0.000 0.192 67 N C 0.975 176.464 175.510 -0.036 0.000 1.141 67 N CA 0.925 53.957 53.050 -0.031 0.000 0.851 67 N CB 0.653 39.109 38.487 -0.052 0.000 0.976 67 N HN 0.230 nan 8.380 nan 0.000 0.465 68 G N -0.626 108.151 108.800 -0.038 0.000 2.217 68 G HA2 -0.300 3.661 3.960 0.002 0.000 0.246 68 G HA3 -0.300 3.661 3.960 0.002 0.000 0.246 68 G C -0.087 174.785 174.900 -0.046 0.000 0.990 68 G CA 0.161 45.238 45.100 -0.038 0.000 0.627 68 G HN 0.498 nan 8.290 nan 0.000 0.522 69 Q N 0.118 119.884 119.800 -0.056 0.000 2.443 69 Q HA 0.485 4.826 4.340 0.002 0.000 0.232 69 Q C 1.535 177.493 176.000 -0.070 0.000 1.026 69 Q CA 0.738 56.507 55.803 -0.058 0.000 0.924 69 Q CB 0.527 29.226 28.738 -0.065 0.000 1.256 69 Q HN 0.454 nan 8.270 nan 0.000 0.519 70 T N -2.699 111.816 114.554 -0.065 0.000 3.134 70 T HA 0.047 4.398 4.350 0.002 0.000 0.260 70 T C 0.403 175.024 174.700 -0.131 0.000 1.027 70 T CA -0.394 61.650 62.100 -0.094 0.000 0.913 70 T CB -0.105 68.721 68.868 -0.069 0.000 1.046 70 T HN 0.592 nan 8.240 nan 0.000 0.553 71 N N 0.842 119.489 118.700 -0.088 0.000 2.466 71 N HA 0.143 4.884 4.740 0.002 0.000 0.251 71 N C -0.534 174.891 175.510 -0.141 0.000 1.164 71 N CA -0.437 52.594 53.050 -0.032 0.000 0.888 71 N CB -0.772 37.786 38.487 0.117 0.000 1.177 71 N HN 0.283 nan 8.380 nan 0.000 0.498 72 c N 0.595 118.972 118.600 -0.373 0.000 2.391 72 c HA 0.603 5.174 4.570 0.002 0.000 0.339 72 c C -0.759 172.913 174.090 -0.697 0.000 1.205 72 c CA -0.455 55.675 56.329 -0.331 0.000 1.937 72 c CB -0.087 42.313 42.510 -0.183 0.000 2.341 72 c HN 0.439 nan 8.230 nan 0.000 0.516 73 Y N 0.820 121.053 120.300 -0.112 0.000 2.457 73 Y HA 0.496 5.047 4.550 0.002 0.000 0.343 73 Y C -0.063 175.736 175.900 -0.168 0.000 0.994 73 Y CA -0.505 57.517 58.100 -0.130 0.000 1.031 73 Y CB 1.177 39.565 38.460 -0.121 0.000 1.246 73 Y HN 0.620 nan 8.280 nan 0.000 0.449 74 Q N 1.983 121.734 119.800 -0.083 0.000 2.256 74 Q HA 0.534 4.875 4.340 0.002 0.000 0.257 74 Q C -0.547 175.345 176.000 -0.179 0.000 0.936 74 Q CA -0.868 54.862 55.803 -0.121 0.000 0.903 74 Q CB 1.328 29.983 28.738 -0.137 0.000 1.263 74 Q HN 0.798 nan 8.270 nan 0.000 0.440 75 S N 2.984 118.637 115.700 -0.078 0.000 2.549 75 S HA 0.078 4.549 4.470 0.002 0.000 0.279 75 S C 0.324 174.939 174.600 0.025 0.000 1.321 75 S CA -0.358 57.807 58.200 -0.057 0.000 1.054 75 S CB 0.370 63.601 63.200 0.051 0.000 0.899 75 S HN 0.678 nan 8.310 nan 0.000 0.497 76 Y N 2.354 122.738 120.300 0.139 0.000 2.242 76 Y HA 0.061 4.611 4.550 0.001 0.000 0.291 76 Y C 1.638 177.674 175.900 0.228 0.000 1.137 76 Y CA 0.509 58.690 58.100 0.135 0.000 1.181 76 Y CB -0.553 37.955 38.460 0.079 0.000 0.989 76 Y HN 0.578 nan 8.280 nan 0.000 0.527 77 S N -0.518 115.361 115.700 0.298 0.000 2.651 77 S HA 0.368 4.839 4.470 0.002 0.000 0.291 77 S C 0.192 174.778 174.600 -0.024 0.000 1.141 77 S CA -0.762 57.535 58.200 0.162 0.000 1.027 77 S CB 1.230 64.491 63.200 0.102 0.000 1.043 77 S HN 0.274 nan 8.310 nan 0.000 0.530 78 T N 0.262 114.688 114.554 -0.212 0.000 2.899 78 T HA 0.597 4.948 4.350 0.002 0.000 0.295 78 T C -0.172 174.465 174.700 -0.104 0.000 1.033 78 T CA -0.479 61.418 62.100 -0.338 0.000 1.084 78 T CB 0.065 68.769 68.868 -0.275 0.000 0.979 78 T HN 0.474 nan 8.240 nan 0.000 0.532 79 M N 1.323 120.886 119.600 -0.062 0.000 2.619 79 M HA 0.405 4.886 4.480 0.002 0.000 0.297 79 M C 0.012 176.331 176.300 0.032 0.000 1.229 79 M CA -0.932 54.377 55.300 0.014 0.000 0.860 79 M CB 2.636 35.267 32.600 0.052 0.000 1.741 79 M HN 0.696 nan 8.290 nan 0.000 0.462 80 S N 2.419 118.158 115.700 0.066 0.000 2.474 80 S HA 0.661 5.132 4.470 0.002 0.000 0.276 80 S C -0.752 173.933 174.600 0.141 0.000 1.227 80 S CA -0.609 57.654 58.200 0.104 0.000 1.050 80 S CB -0.301 62.973 63.200 0.124 0.000 0.939 80 S HN 0.516 nan 8.310 nan 0.000 0.490 81 I N 1.668 122.311 120.570 0.122 0.000 3.074 81 I HA 0.714 4.885 4.170 0.002 0.000 0.310 81 I C -0.812 175.357 176.117 0.088 0.000 1.153 81 I CA -0.758 60.569 61.300 0.046 0.000 0.993 81 I CB 2.501 40.518 38.000 0.029 0.000 1.237 81 I HN 0.310 nan 8.210 nan 0.000 0.443 82 T N 1.577 116.162 114.554 0.052 0.000 2.841 82 T HA 0.378 4.730 4.350 0.002 0.000 0.285 82 T C -1.206 173.569 174.700 0.124 0.000 0.991 82 T CA -0.415 61.758 62.100 0.122 0.000 0.966 82 T CB 1.166 70.142 68.868 0.181 0.000 0.962 82 T HN 0.513 nan 8.240 nan 0.000 0.438 83 D N 1.883 122.343 120.400 0.100 0.000 2.232 83 D HA 0.354 4.995 4.640 0.002 0.000 0.242 83 D C -0.458 175.923 176.300 0.136 0.000 1.093 83 D CA -0.202 53.848 54.000 0.084 0.000 0.845 83 D CB 1.166 42.008 40.800 0.070 0.000 1.124 83 D HN 0.490 nan 8.370 nan 0.000 0.467 84 c N 3.241 121.920 118.600 0.131 0.000 2.281 84 c HA 0.564 5.135 4.570 0.002 0.000 0.325 84 c C 0.537 174.762 174.090 0.225 0.000 1.282 84 c CA -0.761 55.666 56.329 0.164 0.000 1.640 84 c CB 0.175 42.712 42.510 0.044 0.000 2.288 84 c HN 0.496 nan 8.230 nan 0.000 0.507 85 R N 1.990 122.676 120.500 0.310 0.000 2.621 85 R HA 0.396 4.737 4.340 0.002 0.000 0.284 85 R C -0.609 175.816 176.300 0.207 0.000 0.998 85 R CA -0.433 55.818 56.100 0.253 0.000 0.895 85 R CB 1.234 31.617 30.300 0.137 0.000 1.195 85 R HN 0.822 nan 8.270 nan 0.000 0.450 86 E N 1.399 121.636 120.200 0.061 0.000 2.481 86 E HA -0.034 4.317 4.350 0.002 0.000 0.263 86 E C -0.402 176.132 176.600 -0.111 0.000 0.992 86 E CA 0.707 56.986 56.400 -0.202 0.000 0.938 86 E CB 0.711 30.323 29.700 -0.146 0.000 0.933 86 E HN 0.578 nan 8.360 nan 0.000 0.453 87 T N 0.183 114.645 114.554 -0.155 0.000 2.923 87 T HA 0.497 4.848 4.350 0.002 0.000 0.281 87 T C 1.219 175.875 174.700 -0.073 0.000 0.995 87 T CA -0.412 61.644 62.100 -0.074 0.000 0.985 87 T CB 1.614 70.447 68.868 -0.059 0.000 1.114 87 T HN 0.411 nan 8.240 nan 0.000 0.548 88 G N 0.318 109.093 108.800 -0.042 0.000 2.421 88 G HA2 -0.130 3.831 3.960 0.002 0.000 0.217 88 G HA3 -0.130 3.831 3.960 0.002 0.000 0.217 88 G C 1.666 176.544 174.900 -0.037 0.000 1.143 88 G CA 0.787 45.867 45.100 -0.034 0.000 0.784 88 G HN 0.965 nan 8.290 nan 0.000 0.541 89 S N -0.105 115.571 115.700 -0.039 0.000 2.507 89 S HA 0.105 4.576 4.470 0.002 0.000 0.235 89 S C 1.347 175.917 174.600 -0.049 0.000 0.988 89 S CA 0.588 58.766 58.200 -0.036 0.000 0.944 89 S CB -0.200 62.982 63.200 -0.030 0.000 0.762 89 S HN 0.157 nan 8.310 nan 0.000 0.526 90 S N 2.354 118.007 115.700 -0.078 0.000 2.506 90 S HA 0.252 4.723 4.470 0.002 0.000 0.291 90 S C -0.550 174.018 174.600 -0.053 0.000 1.230 90 S CA -0.157 57.981 58.200 -0.103 0.000 1.107 90 S CB -0.218 62.863 63.200 -0.198 0.000 0.942 90 S HN 0.255 nan 8.310 nan 0.000 0.502 91 K N 4.518 124.901 120.400 -0.029 0.000 2.578 91 K HA 0.153 4.474 4.320 0.002 0.000 0.250 91 K C -1.013 175.608 176.600 0.036 0.000 0.955 91 K CA -0.614 55.680 56.287 0.013 0.000 0.825 91 K CB 1.182 33.684 32.500 0.003 0.000 1.151 91 K HN 0.740 nan 8.250 nan 0.000 0.432 92 Y N 5.354 125.639 120.300 -0.025 0.000 2.712 92 Y HA 0.008 4.559 4.550 0.001 0.000 0.333 92 Y C -0.797 175.099 175.900 -0.007 0.000 1.225 92 Y CA -0.504 57.590 58.100 -0.010 0.000 1.499 92 Y CB 0.776 39.234 38.460 -0.003 0.000 1.288 92 Y HN 0.476 nan 8.280 nan 0.000 0.575 93 P HA 0.027 nan 4.420 nan 0.000 0.253 93 P C -1.046 176.015 177.300 -0.399 0.000 1.260 93 P CA 0.471 62.952 63.100 -1.032 0.000 0.800 93 P CB 0.005 31.198 31.700 -0.844 0.000 1.162 94 N N 0.227 118.806 118.700 -0.202 0.000 3.229 94 N HA 0.145 4.886 4.740 0.002 0.000 0.275 94 N C -0.346 175.127 175.510 -0.060 0.000 1.225 94 N CA -0.339 52.649 53.050 -0.103 0.000 1.119 94 N CB -0.233 38.208 38.487 -0.076 0.000 1.392 94 N HN 0.099 nan 8.380 nan 0.000 0.520 95 c N 1.436 120.018 118.600 -0.029 0.000 2.637 95 c HA 0.631 5.203 4.570 0.002 0.000 0.418 95 c C 1.012 175.056 174.090 -0.077 0.000 1.319 95 c CA -0.721 55.588 56.329 -0.032 0.000 1.949 95 c CB -0.920 41.670 42.510 0.135 0.000 2.639 95 c HN 0.610 nan 8.230 nan 0.000 0.594 96 A N 2.813 125.466 122.820 -0.279 0.000 2.386 96 A HA 0.869 5.190 4.320 0.002 0.000 0.311 96 A C -1.447 175.848 177.584 -0.482 0.000 1.068 96 A CA -0.375 51.541 52.037 -0.202 0.000 0.743 96 A CB 0.803 19.734 19.000 -0.114 0.000 1.258 96 A HN 0.801 nan 8.150 nan 0.000 0.429 97 Y N 0.142 120.456 120.300 0.023 0.000 2.576 97 Y HA 0.585 5.136 4.550 0.002 0.000 0.346 97 Y C 0.098 176.022 175.900 0.041 0.000 1.018 97 Y CA -0.741 57.380 58.100 0.035 0.000 1.050 97 Y CB 2.315 40.802 38.460 0.045 0.000 1.280 97 Y HN 0.677 nan 8.280 nan 0.000 0.474 98 K N 1.189 121.712 120.400 0.205 0.000 2.265 98 K HA 0.471 4.792 4.320 0.002 0.000 0.267 98 K C -1.067 175.634 176.600 0.168 0.000 0.994 98 K CA -0.352 56.020 56.287 0.140 0.000 0.860 98 K CB 0.883 33.439 32.500 0.092 0.000 1.099 98 K HN 0.713 nan 8.250 nan 0.000 0.448 99 T N 3.031 117.675 114.554 0.150 0.000 2.817 99 T HA 0.237 4.588 4.350 0.002 0.000 0.293 99 T C -0.725 174.036 174.700 0.102 0.000 0.964 99 T CA -0.116 62.079 62.100 0.158 0.000 1.085 99 T CB 1.137 70.108 68.868 0.171 0.000 0.921 99 T HN 0.554 nan 8.240 nan 0.000 0.502 100 T N 3.489 118.100 114.554 0.096 0.000 3.031 100 T HA 0.359 4.710 4.350 0.002 0.000 0.305 100 T C -0.659 174.069 174.700 0.047 0.000 0.985 100 T CA -0.776 61.361 62.100 0.061 0.000 1.008 100 T CB 1.830 70.737 68.868 0.065 0.000 1.005 100 T HN 0.467 nan 8.240 nan 0.000 0.444 101 Q N 2.153 121.964 119.800 0.018 0.000 2.222 101 Q HA 0.818 5.159 4.340 0.002 0.000 0.252 101 Q C -0.891 175.121 176.000 0.020 0.000 0.926 101 Q CA -0.295 55.514 55.803 0.010 0.000 0.899 101 Q CB 1.203 29.920 28.738 -0.036 0.000 1.250 101 Q HN 0.963 nan 8.270 nan 0.000 0.441 102 A N 3.343 126.182 122.820 0.031 0.000 2.540 102 A HA 0.606 4.927 4.320 0.002 0.000 0.291 102 A C -1.704 175.897 177.584 0.028 0.000 1.083 102 A CA -0.931 51.122 52.037 0.027 0.000 0.650 102 A CB 1.295 20.316 19.000 0.035 0.000 1.292 102 A HN 0.767 nan 8.150 nan 0.000 0.435 103 N N 1.143 119.850 118.700 0.012 0.000 2.524 103 N HA 0.483 5.224 4.740 0.002 0.000 0.261 103 N C -1.209 174.280 175.510 -0.036 0.000 0.998 103 N CA -0.215 52.830 53.050 -0.008 0.000 0.915 103 N CB 1.617 40.093 38.487 -0.019 0.000 1.187 103 N HN 0.588 nan 8.380 nan 0.000 0.507 104 K N 0.432 120.806 120.400 -0.044 0.000 2.469 104 K HA 0.434 4.755 4.320 0.002 0.000 0.268 104 K C -0.752 175.766 176.600 -0.137 0.000 1.027 104 K CA -0.801 55.446 56.287 -0.068 0.000 0.893 104 K CB 1.905 34.433 32.500 0.046 0.000 1.460 104 K HN 0.366 nan 8.250 nan 0.000 0.449 105 H N 1.125 120.220 119.070 0.041 0.000 2.562 105 H HA 0.287 4.845 4.556 0.002 0.000 0.352 105 H C -0.021 175.311 175.328 0.006 0.000 1.125 105 H CA -0.191 55.870 56.048 0.021 0.000 1.379 105 H CB 0.882 30.644 29.762 -0.000 0.000 1.464 105 H HN 0.490 nan 8.280 nan 0.000 0.563 106 I N -0.140 120.478 120.570 0.080 0.000 2.648 106 I HA 0.540 4.711 4.170 0.002 0.000 0.304 106 I C -0.617 175.400 176.117 -0.167 0.000 1.009 106 I CA -0.964 60.308 61.300 -0.047 0.000 1.114 106 I CB 1.730 39.775 38.000 0.074 0.000 1.293 106 I HN 0.325 nan 8.210 nan 0.000 0.449 107 I N 5.604 125.936 120.570 -0.397 0.000 2.447 107 I HA 0.498 4.669 4.170 0.002 0.000 0.287 107 I C -0.531 175.312 176.117 -0.456 0.000 1.023 107 I CA -0.903 60.206 61.300 -0.319 0.000 1.083 107 I CB 1.993 39.841 38.000 -0.253 0.000 1.245 107 I HN 0.573 nan 8.210 nan 0.000 0.434 108 V N 2.686 122.447 119.914 -0.255 0.000 2.914 108 V HA 0.940 5.061 4.120 0.002 0.000 0.314 108 V C -0.192 175.873 176.094 -0.049 0.000 1.084 108 V CA -0.706 61.467 62.300 -0.212 0.000 0.963 108 V CB 1.757 33.443 31.823 -0.229 0.000 1.025 108 V HN 0.741 nan 8.190 nan 0.000 0.432 109 A N 2.030 124.881 122.820 0.050 0.000 2.301 109 A HA 0.797 5.118 4.320 0.002 0.000 0.312 109 A C -0.126 177.398 177.584 -0.098 0.000 1.182 109 A CA -0.330 51.736 52.037 0.048 0.000 0.826 109 A CB 0.564 19.617 19.000 0.088 0.000 1.134 109 A HN 1.201 nan 8.150 nan 0.000 0.501 110 c N 1.385 119.888 118.600 -0.162 0.000 2.561 110 c HA 0.893 5.464 4.570 0.002 0.000 0.319 110 c C -0.190 173.547 174.090 -0.588 0.000 1.198 110 c CA -0.443 55.562 56.329 -0.540 0.000 1.665 110 c CB 1.069 42.974 42.510 -1.008 0.000 2.258 110 c HN 1.009 nan 8.230 nan 0.000 0.493 111 E N 0.962 120.851 120.200 -0.518 0.000 2.416 111 E HA 0.644 4.995 4.350 0.002 0.000 0.280 111 E C -0.364 176.248 176.600 0.019 0.000 1.055 111 E CA -0.331 56.003 56.400 -0.109 0.000 0.825 111 E CB 1.367 31.070 29.700 0.005 0.000 1.312 111 E HN 1.579 nan 8.360 nan 0.000 0.452 112 G N 1.040 109.950 108.800 0.184 0.000 2.631 112 G HA2 -0.039 3.922 3.960 0.002 0.000 0.504 112 G HA3 -0.039 3.922 3.960 0.002 0.000 0.504 112 G C -1.319 173.680 174.900 0.166 0.000 1.306 112 G CA -0.324 44.854 45.100 0.130 0.000 0.897 112 G HN 0.771 nan 8.290 nan 0.000 0.520 113 N N 1.298 120.051 118.700 0.088 0.000 2.577 113 N HA 0.577 5.318 4.740 0.002 0.000 0.275 113 N C -1.420 174.116 175.510 0.043 0.000 1.091 113 N CA -0.892 52.196 53.050 0.063 0.000 0.843 113 N CB 1.107 39.615 38.487 0.035 0.000 1.295 113 N HN 0.762 nan 8.380 nan 0.000 0.530 114 P HA 0.108 nan 4.420 nan 0.000 0.271 114 P C -0.859 176.506 177.300 0.108 0.000 1.233 114 P CA -0.158 62.978 63.100 0.060 0.000 0.789 114 P CB 0.596 32.318 31.700 0.036 0.000 0.951 115 Y N 1.724 121.991 120.300 -0.055 0.000 2.539 115 Y HA 0.317 4.868 4.550 0.001 0.000 0.352 115 Y C 0.295 176.133 175.900 -0.104 0.000 1.004 115 Y CA -0.426 57.627 58.100 -0.079 0.000 1.278 115 Y CB -0.235 38.162 38.460 -0.104 0.000 1.136 115 Y HN 0.225 nan 8.280 nan 0.000 0.528 116 V N 4.144 123.924 119.914 -0.224 0.000 3.074 116 V HA 0.751 4.872 4.120 0.002 0.000 0.314 116 V C -2.950 172.914 176.094 -0.384 0.000 1.117 116 V CA -3.390 58.760 62.300 -0.250 0.000 1.014 116 V CB 2.046 33.794 31.823 -0.126 0.000 1.057 116 V HN 0.472 nan 8.190 nan 0.000 0.438 117 P HA 0.305 nan 4.420 nan 0.000 0.271 117 P C 0.431 177.339 177.300 -0.654 0.000 1.220 117 P CA 0.192 62.867 63.100 -0.708 0.000 0.768 117 P CB 1.105 32.119 31.700 -1.143 0.000 0.848 118 V N 0.232 119.914 119.914 -0.386 0.000 3.502 118 V HA 0.373 4.494 4.120 0.002 0.000 0.288 118 V C 0.024 176.250 176.094 0.220 0.000 1.461 118 V CA 0.266 62.533 62.300 -0.056 0.000 1.029 118 V CB -0.949 30.862 31.823 -0.019 0.000 0.843 118 V HN 0.641 nan 8.190 nan 0.000 0.438 119 H N -0.635 118.462 119.070 0.045 0.000 3.086 119 H HA 0.545 5.102 4.556 0.002 0.000 0.353 119 H C -2.046 173.406 175.328 0.206 0.000 1.134 119 H CA -0.730 55.453 56.048 0.225 0.000 1.248 119 H CB 1.655 31.470 29.762 0.089 0.000 1.878 119 H HN 0.127 nan 8.280 nan 0.000 0.527 120 F N 4.476 124.163 119.950 -0.439 0.000 2.411 120 F HA 0.226 4.753 4.527 0.001 0.000 0.355 120 F C 0.371 175.677 175.800 -0.823 0.000 1.117 120 F CA 0.004 57.684 58.000 -0.534 0.000 1.139 120 F CB 1.175 39.622 39.000 -0.922 0.000 1.120 120 F HN 0.817 nan 8.300 nan 0.000 0.493 121 D N 3.420 123.310 120.400 -0.851 0.000 2.414 121 D HA 0.399 5.040 4.640 0.002 0.000 0.237 121 D C -0.314 175.797 176.300 -0.315 0.000 0.975 121 D CA 1.091 54.830 54.000 -0.437 0.000 0.917 121 D CB 0.499 41.231 40.800 -0.114 0.000 1.061 121 D HN 0.608 nan 8.370 nan 0.000 0.480 122 A N -1.079 121.430 122.820 -0.518 0.000 2.540 122 A HA 0.611 4.932 4.320 0.002 0.000 0.291 122 A C -1.435 175.988 177.584 -0.269 0.000 1.083 122 A CA -0.219 51.681 52.037 -0.228 0.000 0.650 122 A CB 0.985 19.921 19.000 -0.107 0.000 1.292 122 A HN 0.196 nan 8.150 nan 0.000 0.435 123 S N -0.610 115.090 115.700 0.001 0.000 2.536 123 S HA 0.875 5.346 4.470 0.002 0.000 0.287 123 S C -0.398 174.244 174.600 0.070 0.000 1.101 123 S CA 0.052 58.293 58.200 0.068 0.000 0.950 123 S CB 1.095 64.429 63.200 0.222 0.000 1.056 123 S HN 2.264 nan 8.310 nan 0.000 0.481 124 V N 0.000 119.972 119.914 0.096 0.000 2.409 124 V HA 0.000 4.121 4.120 0.002 0.000 0.244 124 V CA 0.000 62.363 62.300 0.105 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