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 3dxg_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 0.000 176.613 176.600 0.022 0.000 0.988 1 K CA 0.000 56.298 56.287 0.018 0.000 0.838 1 K CB 0.000 32.511 32.500 0.018 0.000 1.064 2 E N 2.192 122.407 120.200 0.024 0.000 2.299 2 E HA 0.058 4.409 4.350 0.002 0.000 0.272 2 E C -0.310 176.312 176.600 0.036 0.000 1.043 2 E CA -0.227 56.191 56.400 0.030 0.000 0.895 2 E CB 0.785 30.503 29.700 0.030 0.000 1.011 2 E HN 0.526 nan 8.360 nan 0.000 0.432 3 T N 1.466 116.044 114.554 0.040 0.000 2.860 3 T HA 0.256 4.607 4.350 0.002 0.000 0.299 3 T C 1.293 176.029 174.700 0.060 0.000 1.045 3 T CA -0.157 61.969 62.100 0.044 0.000 1.071 3 T CB 1.572 70.465 68.868 0.041 0.000 0.985 3 T HN 0.499 nan 8.240 nan 0.000 0.537 4 A N 1.906 124.762 122.820 0.060 0.000 1.917 4 A HA 0.078 4.399 4.320 0.002 0.000 0.219 4 A C 2.674 180.327 177.584 0.114 0.000 1.182 4 A CA 2.076 54.162 52.037 0.082 0.000 0.633 4 A CB -1.574 17.463 19.000 0.062 0.000 0.819 4 A HN 1.295 nan 8.150 nan 0.000 0.448 5 A N -0.246 122.622 122.820 0.080 0.000 1.877 5 A HA 0.138 4.460 4.320 0.002 0.000 0.216 5 A C 2.522 180.200 177.584 0.157 0.000 1.186 5 A CA 2.223 54.316 52.037 0.093 0.000 0.620 5 A CB -1.041 17.982 19.000 0.039 0.000 0.822 5 A HN 1.115 nan 8.150 nan 0.000 0.443 6 A N -0.450 122.437 122.820 0.111 0.000 1.930 6 A HA -0.138 4.183 4.320 0.002 0.000 0.217 6 A C 2.123 179.772 177.584 0.107 0.000 1.175 6 A CA 1.928 54.026 52.037 0.101 0.000 0.627 6 A CB -0.433 18.606 19.000 0.065 0.000 0.815 6 A HN 0.555 nan 8.150 nan 0.000 0.443 7 K N -1.396 119.070 120.400 0.110 0.000 2.057 7 K HA -0.169 4.152 4.320 0.002 0.000 0.207 7 K C 1.769 178.439 176.600 0.116 0.000 1.049 7 K CA 1.655 57.996 56.287 0.090 0.000 0.931 7 K CB -0.331 32.223 32.500 0.090 0.000 0.714 7 K HN 0.430 nan 8.250 nan 0.000 0.440 8 F N 2.189 122.187 119.950 0.079 0.000 2.134 8 F HA -0.169 4.358 4.527 0.001 0.000 0.299 8 F C 1.805 177.676 175.800 0.118 0.000 1.097 8 F CA 1.701 59.792 58.000 0.151 0.000 1.264 8 F CB -0.013 39.072 39.000 0.141 0.000 1.001 8 F HN 0.121 nan 8.300 nan 0.000 0.479 9 E N 0.035 120.372 120.200 0.228 0.000 2.077 9 E HA -0.284 4.068 4.350 0.002 0.000 0.193 9 E C 2.328 178.927 176.600 -0.003 0.000 0.989 9 E CA 1.342 57.810 56.400 0.115 0.000 0.800 9 E CB -0.361 29.433 29.700 0.155 0.000 0.746 9 E HN 0.428 nan 8.360 nan 0.000 0.452 10 R N 1.101 121.597 120.500 -0.007 0.000 2.073 10 R HA -0.188 4.153 4.340 0.002 0.000 0.234 10 R C 2.123 178.372 176.300 -0.085 0.000 1.134 10 R CA 1.737 57.821 56.100 -0.027 0.000 0.952 10 R CB 0.023 30.312 30.300 -0.019 0.000 0.850 10 R HN 0.191 nan 8.270 nan 0.000 0.433 11 Q N -1.632 118.006 119.800 -0.270 0.000 2.269 11 Q HA -0.054 4.287 4.340 0.002 0.000 0.201 11 Q C 0.890 176.274 176.000 -1.027 0.000 0.946 11 Q CA 0.799 56.233 55.803 -0.615 0.000 0.877 11 Q CB 0.487 28.746 28.738 -0.799 0.000 0.963 11 Q HN 0.578 nan 8.270 nan 0.000 0.472 12 H N -2.122 116.640 119.070 -0.513 0.000 3.535 12 H HA 0.249 4.806 4.556 0.002 0.000 0.260 12 H C -0.020 175.109 175.328 -0.332 0.000 1.173 12 H CA -0.027 55.599 56.048 -0.703 0.000 1.168 12 H CB 0.956 30.038 29.762 -1.134 0.000 1.568 12 H HN 0.089 nan 8.280 nan 0.000 0.602 13 M N 1.491 121.065 119.600 -0.043 0.000 2.238 13 M HA 0.216 4.697 4.480 0.002 0.000 0.350 13 M C -0.500 175.893 176.300 0.154 0.000 1.138 13 M CA -0.171 55.175 55.300 0.077 0.000 1.040 13 M CB 1.534 34.191 32.600 0.095 0.000 1.639 13 M HN -0.009 nan 8.290 nan 0.000 0.451 14 D N 1.147 121.640 120.400 0.155 0.000 2.517 14 D HA 0.298 4.939 4.640 0.002 0.000 0.263 14 D C 0.132 176.580 176.300 0.248 0.000 1.233 14 D CA -0.042 54.067 54.000 0.182 0.000 0.849 14 D CB 0.756 41.687 40.800 0.217 0.000 1.261 14 D HN 0.422 nan 8.370 nan 0.000 0.516 15 S N -0.291 115.500 115.700 0.152 0.000 2.474 15 S HA -0.086 4.385 4.470 0.002 0.000 0.235 15 S C 1.896 176.555 174.600 0.098 0.000 0.997 15 S CA 0.440 58.719 58.200 0.132 0.000 0.949 15 S CB 0.157 63.413 63.200 0.093 0.000 0.766 15 S HN 0.392 nan 8.310 nan 0.000 0.517 16 S N 0.637 116.382 115.700 0.076 0.000 2.399 16 S HA -0.038 4.433 4.470 0.002 0.000 0.231 16 S C 1.102 175.695 174.600 -0.012 0.000 1.022 16 S CA 0.938 59.155 58.200 0.027 0.000 0.983 16 S CB -0.056 63.154 63.200 0.017 0.000 0.803 16 S HN 0.588 nan 8.310 nan 0.000 0.480 17 T N -0.452 114.069 114.554 -0.055 0.000 2.912 17 T HA 0.383 4.735 4.350 0.002 0.000 0.288 17 T C 0.862 175.430 174.700 -0.219 0.000 1.030 17 T CA -0.661 61.339 62.100 -0.167 0.000 1.020 17 T CB 1.683 70.394 68.868 -0.263 0.000 1.056 17 T HN -0.005 nan 8.240 nan 0.000 0.480 18 S N 1.891 117.483 115.700 -0.179 0.000 2.436 18 S HA 0.279 4.750 4.470 0.002 0.000 0.228 18 S C 1.394 175.877 174.600 -0.194 0.000 1.014 18 S CA 0.786 58.914 58.200 -0.120 0.000 0.950 18 S CB 0.059 63.217 63.200 -0.071 0.000 0.784 18 S HN 0.889 nan 8.310 nan 0.000 0.504 19 A N -0.572 122.033 122.820 -0.359 0.000 1.608 19 A HA 0.595 4.916 4.320 0.002 0.000 0.188 19 A C 1.603 178.932 177.584 -0.425 0.000 2.043 19 A CA 0.929 52.752 52.037 -0.358 0.000 1.646 19 A CB -1.288 17.624 19.000 -0.147 0.000 1.588 19 A HN 0.616 nan 8.150 nan 0.000 0.277 20 A N 0.465 123.106 122.820 -0.297 0.000 1.616 20 A HA -0.383 3.938 4.320 0.002 0.000 0.338 20 A C 1.600 179.048 177.584 -0.227 0.000 4.110 20 A CA 2.849 54.756 52.037 -0.216 0.000 0.983 20 A CB -2.199 16.694 19.000 -0.178 0.000 0.701 20 A HN 1.987 nan 8.150 nan 0.000 0.513 21 S N -0.110 115.365 115.700 -0.375 0.000 3.461 21 S HA -0.013 4.458 4.470 0.002 0.000 0.283 21 S C 0.540 175.091 174.600 -0.082 0.000 0.830 21 S CA 0.631 58.597 58.200 -0.390 0.000 1.374 21 S CB -1.621 61.187 63.200 -0.653 0.000 1.264 21 S HN 2.150 nan 8.310 nan 0.000 0.466 22 S N 1.991 117.704 115.700 0.020 0.000 2.572 22 S HA 0.176 4.647 4.470 0.002 0.000 0.262 22 S C 1.666 176.308 174.600 0.071 0.000 1.375 22 S CA -0.084 58.138 58.200 0.036 0.000 0.996 22 S CB 0.639 63.864 63.200 0.042 0.000 0.892 22 S HN 1.197 nan 8.310 nan 0.000 0.562 23 S N 1.229 116.960 115.700 0.052 0.000 2.440 23 S HA -0.136 4.335 4.470 0.002 0.000 0.238 23 S C 1.207 175.859 174.600 0.088 0.000 1.010 23 S CA 1.021 59.260 58.200 0.065 0.000 0.972 23 S CB -0.741 62.485 63.200 0.044 0.000 0.774 23 S HN 0.770 nan 8.310 nan 0.000 0.501 24 N N 0.353 119.101 118.700 0.080 0.000 2.412 24 N HA 0.095 4.836 4.740 0.002 0.000 0.184 24 N C 0.989 176.547 175.510 0.080 0.000 1.101 24 N CA 0.338 53.430 53.050 0.070 0.000 0.881 24 N CB -0.441 38.068 38.487 0.037 0.000 0.969 24 N HN 0.621 nan 8.380 nan 0.000 0.459 25 Y N 1.229 121.519 120.300 -0.017 0.000 2.081 25 Y HA -0.328 4.223 4.550 0.002 0.000 0.280 25 Y C 2.306 178.166 175.900 -0.065 0.000 1.163 25 Y CA 1.658 59.726 58.100 -0.053 0.000 1.135 25 Y CB -0.460 37.969 38.460 -0.051 0.000 0.970 25 Y HN 0.043 nan 8.280 nan 0.000 0.498 26 c N 0.792 119.436 118.600 0.073 0.000 2.446 26 c HA -0.164 4.407 4.570 0.002 0.000 0.277 26 c C 2.501 176.525 174.090 -0.110 0.000 1.275 26 c CA 1.150 57.446 56.329 -0.054 0.000 1.727 26 c CB -1.387 41.189 42.510 0.111 0.000 2.010 26 c HN 0.642 nan 8.230 nan 0.000 0.486 27 N N 0.862 119.596 118.700 0.057 0.000 2.061 27 N HA -0.175 4.566 4.740 0.002 0.000 0.193 27 N C 1.767 177.266 175.510 -0.018 0.000 1.030 27 N CA 1.524 54.641 53.050 0.112 0.000 0.856 27 N CB -0.523 38.023 38.487 0.098 0.000 1.023 27 N HN 0.664 nan 8.380 nan 0.000 0.424 28 Q N -0.422 119.311 119.800 -0.111 0.000 2.049 28 Q HA 0.096 4.437 4.340 0.002 0.000 0.198 28 Q C 2.102 177.949 176.000 -0.256 0.000 0.971 28 Q CA 0.882 56.588 55.803 -0.162 0.000 0.833 28 Q CB 0.007 28.640 28.738 -0.175 0.000 0.896 28 Q HN 0.319 nan 8.270 nan 0.000 0.434 29 M N -0.276 119.052 119.600 -0.452 0.000 2.175 29 M HA -0.100 4.381 4.480 0.002 0.000 0.264 29 M C 2.077 178.184 176.300 -0.322 0.000 1.063 29 M CA 1.134 56.074 55.300 -0.601 0.000 1.119 29 M CB -0.412 31.427 32.600 -1.267 0.000 1.377 29 M HN 0.324 nan 8.290 nan 0.000 0.415 30 M N -0.006 119.446 119.600 -0.247 0.000 2.159 30 M HA -0.173 4.308 4.480 0.002 0.000 0.263 30 M C 2.083 178.341 176.300 -0.070 0.000 1.063 30 M CA 1.444 56.641 55.300 -0.172 0.000 1.110 30 M CB -1.223 31.081 32.600 -0.495 0.000 1.374 30 M HN 0.280 nan 8.290 nan 0.000 0.411 31 K N 0.659 121.025 120.400 -0.056 0.000 1.985 31 K HA -0.148 4.173 4.320 0.002 0.000 0.210 31 K C 2.152 178.727 176.600 -0.042 0.000 1.047 31 K CA 2.123 58.397 56.287 -0.022 0.000 0.932 31 K CB -0.044 32.441 32.500 -0.024 0.000 0.716 31 K HN 0.362 nan 8.250 nan 0.000 0.439 32 S N 0.458 116.110 115.700 -0.081 0.000 2.402 32 S HA -0.038 4.434 4.470 0.002 0.000 0.229 32 S C 1.668 176.230 174.600 -0.064 0.000 1.021 32 S CA 0.459 58.612 58.200 -0.079 0.000 0.974 32 S CB -0.186 62.946 63.200 -0.113 0.000 0.800 32 S HN 0.243 nan 8.310 nan 0.000 0.484 33 R N 1.779 122.240 120.500 -0.064 0.000 2.325 33 R HA 0.216 4.558 4.340 0.002 0.000 0.214 33 R C -0.146 176.141 176.300 -0.022 0.000 0.961 33 R CA 0.132 56.214 56.100 -0.030 0.000 1.086 33 R CB -1.314 29.003 30.300 0.029 0.000 1.037 33 R HN 0.463 nan 8.270 nan 0.000 0.493 34 N N 0.157 118.846 118.700 -0.018 0.000 2.747 34 N HA -0.170 4.572 4.740 0.002 0.000 0.249 34 N C 0.231 175.744 175.510 0.005 0.000 1.107 34 N CA 0.623 53.672 53.050 -0.001 0.000 0.707 34 N CB -1.597 36.890 38.487 -0.001 0.000 1.054 34 N HN 0.302 nan 8.380 nan 0.000 0.555 35 L N -0.807 120.416 121.223 -0.000 0.000 2.607 35 L HA 0.140 4.481 4.340 0.002 0.000 0.228 35 L C 1.775 178.686 176.870 0.068 0.000 1.123 35 L CA 1.175 56.015 54.840 0.000 0.000 0.890 35 L CB 0.058 42.081 42.059 -0.059 0.000 1.103 35 L HN 0.331 nan 8.230 nan 0.000 0.468 36 T N -5.354 109.258 114.554 0.096 0.000 3.040 36 T HA 0.048 4.399 4.350 0.002 0.000 0.266 36 T C 1.544 176.372 174.700 0.214 0.000 1.005 36 T CA -0.317 61.890 62.100 0.178 0.000 0.906 36 T CB 0.364 69.336 68.868 0.173 0.000 1.082 36 T HN 0.054 nan 8.240 nan 0.000 0.531 37 K N 1.410 121.894 120.400 0.141 0.000 2.032 37 K HA -0.153 4.168 4.320 0.002 0.000 0.209 37 K C 1.321 178.063 176.600 0.237 0.000 1.048 37 K CA 2.062 58.432 56.287 0.139 0.000 0.927 37 K CB -0.062 32.483 32.500 0.074 0.000 0.712 37 K HN 0.292 nan 8.250 nan 0.000 0.441 38 D N -0.324 120.180 120.400 0.174 0.000 2.379 38 D HA 0.020 4.661 4.640 0.002 0.000 0.218 38 D C 0.453 176.661 176.300 -0.153 0.000 1.006 38 D CA 0.463 54.514 54.000 0.086 0.000 0.893 38 D CB 0.578 41.387 40.800 0.014 0.000 1.019 38 D HN 0.326 nan 8.370 nan 0.000 0.503 39 R N -1.171 119.280 120.500 -0.083 0.000 2.766 39 R HA 0.492 4.833 4.340 0.002 0.000 0.270 39 R C -1.320 175.048 176.300 0.114 0.000 1.035 39 R CA -0.734 55.200 56.100 -0.278 0.000 0.911 39 R CB 0.668 30.824 30.300 -0.240 0.000 1.243 39 R HN -0.215 nan 8.270 nan 0.000 0.460 40 c N 1.753 120.447 118.600 0.156 0.000 2.416 40 c HA 0.287 4.859 4.570 0.002 0.000 0.355 40 c C 0.369 174.560 174.090 0.169 0.000 1.211 40 c CA -0.383 56.075 56.329 0.216 0.000 1.699 40 c CB -0.650 41.940 42.510 0.135 0.000 2.310 40 c HN 0.716 nan 8.230 nan 0.000 0.539 41 K N 4.778 125.295 120.400 0.196 0.000 2.453 41 K HA 0.020 4.341 4.320 0.002 0.000 0.280 41 K C -1.423 175.309 176.600 0.220 0.000 1.045 41 K CA -0.601 55.769 56.287 0.138 0.000 1.059 41 K CB 0.726 33.264 32.500 0.063 0.000 0.901 41 K HN 0.364 nan 8.250 nan 0.000 0.475 42 P HA -0.123 nan 4.420 nan 0.000 0.215 42 P C -0.496 176.907 177.300 0.172 0.000 1.157 42 P CA 0.686 63.866 63.100 0.134 0.000 0.863 42 P CB 0.294 32.036 31.700 0.070 0.000 0.787 43 V N -0.750 119.230 119.914 0.109 0.000 2.760 43 V HA 0.539 4.661 4.120 0.002 0.000 0.309 43 V C -0.730 175.354 176.094 -0.017 0.000 1.077 43 V CA -0.589 61.752 62.300 0.068 0.000 0.910 43 V CB 1.792 33.647 31.823 0.054 0.000 1.008 43 V HN -0.025 nan 8.190 nan 0.000 0.424 44 N N 1.195 119.830 118.700 -0.108 0.000 2.431 44 N HA 0.588 5.330 4.740 0.002 0.000 0.275 44 N C -1.231 174.024 175.510 -0.426 0.000 1.091 44 N CA -0.265 52.614 53.050 -0.285 0.000 0.922 44 N CB 2.375 40.611 38.487 -0.419 0.000 1.666 44 N HN 0.659 nan 8.380 nan 0.000 0.484 45 T N 2.483 116.672 114.554 -0.607 0.000 2.823 45 T HA 0.531 4.883 4.350 0.002 0.000 0.279 45 T C -0.986 173.218 174.700 -0.826 0.000 0.998 45 T CA -0.184 61.492 62.100 -0.707 0.000 0.994 45 T CB 0.271 68.475 68.868 -1.106 0.000 0.960 45 T HN 0.240 nan 8.240 nan 0.000 0.448 46 F N 1.540 121.302 119.950 -0.313 0.000 2.443 46 F HA 0.575 5.103 4.527 0.002 0.000 0.335 46 F C 0.043 175.556 175.800 -0.479 0.000 1.104 46 F CA -1.055 56.761 58.000 -0.306 0.000 1.013 46 F CB 1.439 40.375 39.000 -0.106 0.000 1.136 46 F HN 0.176 nan 8.300 nan 0.000 0.470 47 V N 3.350 123.141 119.914 -0.205 0.000 2.398 47 V HA 0.245 4.366 4.120 0.002 0.000 0.286 47 V C -0.296 175.661 176.094 -0.228 0.000 1.026 47 V CA -0.835 61.339 62.300 -0.211 0.000 0.868 47 V CB 0.982 32.825 31.823 0.034 0.000 0.982 47 V HN 0.612 nan 8.190 nan 0.000 0.443 48 H N 4.194 123.305 119.070 0.069 0.000 2.508 48 H HA 0.539 5.096 4.556 0.002 0.000 0.224 48 H C -0.187 175.166 175.328 0.042 0.000 1.723 48 H CA -0.233 55.839 56.048 0.041 0.000 1.251 48 H CB 0.201 29.960 29.762 -0.006 0.000 1.627 48 H HN 0.637 nan 8.280 nan 0.000 0.543 49 E N 0.492 120.770 120.200 0.130 0.000 2.446 49 E HA 0.202 4.553 4.350 0.002 0.000 0.276 49 E C -0.104 176.554 176.600 0.096 0.000 0.969 49 E CA -0.787 55.674 56.400 0.101 0.000 0.800 49 E CB 1.969 31.721 29.700 0.087 0.000 1.341 49 E HN 0.367 nan 8.360 nan 0.000 0.460 50 S N 0.198 115.946 115.700 0.079 0.000 2.573 50 S HA 0.001 4.473 4.470 0.002 0.000 0.277 50 S C 1.232 175.882 174.600 0.083 0.000 1.346 50 S CA -0.460 57.783 58.200 0.073 0.000 1.034 50 S CB 0.530 63.764 63.200 0.056 0.000 0.879 50 S HN 0.549 nan 8.310 nan 0.000 0.528 51 L N 2.856 124.129 121.223 0.083 0.000 2.012 51 L HA -0.013 4.328 4.340 0.002 0.000 0.210 51 L C 2.646 179.557 176.870 0.069 0.000 1.073 51 L CA 2.521 57.416 54.840 0.092 0.000 0.748 51 L CB -1.593 40.518 42.059 0.086 0.000 0.891 51 L HN 0.970 nan 8.230 nan 0.000 0.431 52 A N -1.031 121.820 122.820 0.052 0.000 1.940 52 A HA -0.233 4.089 4.320 0.002 0.000 0.219 52 A C 1.993 179.599 177.584 0.036 0.000 1.176 52 A CA 1.940 53.999 52.037 0.037 0.000 0.631 52 A CB -0.819 18.201 19.000 0.033 0.000 0.814 52 A HN 0.536 nan 8.150 nan 0.000 0.446 53 D N -0.567 119.861 120.400 0.048 0.000 2.144 53 D HA -0.068 4.573 4.640 0.002 0.000 0.200 53 D C 2.004 178.332 176.300 0.048 0.000 0.978 53 D CA 1.267 55.296 54.000 0.049 0.000 0.833 53 D CB -0.199 40.635 40.800 0.057 0.000 0.961 53 D HN 0.234 nan 8.370 nan 0.000 0.470 54 V N 0.592 120.545 119.914 0.065 0.000 2.488 54 V HA -0.178 3.943 4.120 0.002 0.000 0.246 54 V C 2.357 178.449 176.094 -0.003 0.000 1.046 54 V CA 1.258 63.601 62.300 0.072 0.000 1.053 54 V CB -0.440 31.485 31.823 0.171 0.000 0.679 54 V HN 0.164 nan 8.190 nan 0.000 0.458 55 Q N 0.179 119.973 119.800 -0.009 0.000 2.135 55 Q HA -0.183 4.158 4.340 0.002 0.000 0.204 55 Q C 2.392 178.346 176.000 -0.077 0.000 0.981 55 Q CA 1.727 57.490 55.803 -0.067 0.000 0.856 55 Q CB -0.434 28.284 28.738 -0.034 0.000 0.902 55 Q HN 0.666 nan 8.270 nan 0.000 0.425 56 A N 0.409 123.209 122.820 -0.033 0.000 2.024 56 A HA -0.140 4.181 4.320 0.002 0.000 0.220 56 A C 2.256 179.807 177.584 -0.055 0.000 1.164 56 A CA 1.156 53.178 52.037 -0.025 0.000 0.643 56 A CB -0.573 18.437 19.000 0.016 0.000 0.806 56 A HN 0.229 nan 8.150 nan 0.000 0.451 57 V N -0.869 119.001 119.914 -0.074 0.000 2.568 57 V HA -0.321 3.801 4.120 0.002 0.000 0.253 57 V C 2.347 178.329 176.094 -0.185 0.000 1.072 57 V CA 1.809 64.049 62.300 -0.099 0.000 1.084 57 V CB -1.232 30.547 31.823 -0.074 0.000 0.676 57 V HN 0.717 nan 8.190 nan 0.000 0.469 58 c N 0.728 119.150 118.600 -0.297 0.000 2.443 58 c HA -0.041 4.530 4.570 0.002 0.000 0.290 58 c C 2.525 176.246 174.090 -0.616 0.000 1.476 58 c CA 1.152 57.108 56.329 -0.621 0.000 1.772 58 c CB -1.542 40.676 42.510 -0.487 0.000 1.714 58 c HN 0.743 nan 8.230 nan 0.000 0.562 59 S N -1.504 114.042 115.700 -0.256 0.000 2.650 59 S HA 0.209 4.681 4.470 0.002 0.000 0.240 59 S C 0.403 175.020 174.600 0.029 0.000 1.007 59 S CA -0.391 57.751 58.200 -0.097 0.000 0.984 59 S CB 0.015 63.202 63.200 -0.023 0.000 0.910 59 S HN 0.701 nan 8.310 nan 0.000 0.509 60 Q N 1.379 121.168 119.800 -0.019 0.000 3.028 60 Q HA 0.379 4.720 4.340 0.002 0.000 0.204 60 Q C -0.324 175.616 176.000 -0.100 0.000 1.155 60 Q CA -0.771 54.937 55.803 -0.159 0.000 0.447 60 Q CB 0.250 28.697 28.738 -0.485 0.000 5.412 60 Q HN 0.266 nan 8.270 nan 0.000 0.322 61 K N 2.274 122.417 120.400 -0.429 0.000 2.310 61 K HA 0.056 4.377 4.320 0.002 0.000 0.290 61 K C -0.634 175.924 176.600 -0.069 0.000 1.077 61 K CA 0.076 56.279 56.287 -0.141 0.000 0.922 61 K CB 0.111 32.501 32.500 -0.182 0.000 1.057 61 K HN 0.402 nan 8.250 nan 0.000 0.479 62 N N 3.832 122.503 118.700 -0.049 0.000 2.475 62 N HA 0.091 4.833 4.740 0.002 0.000 0.267 62 N C -0.718 174.642 175.510 -0.249 0.000 1.169 62 N CA -0.466 52.391 53.050 -0.322 0.000 0.947 62 N CB 0.719 39.092 38.487 -0.190 0.000 1.061 62 N HN 0.342 nan 8.380 nan 0.000 0.466 63 V N 0.631 120.354 119.914 -0.319 0.000 3.040 63 V HA 0.785 4.906 4.120 0.002 0.000 0.312 63 V C -0.025 175.949 176.094 -0.201 0.000 1.115 63 V CA -1.226 60.953 62.300 -0.201 0.000 0.998 63 V CB 1.054 32.781 31.823 -0.160 0.000 1.042 63 V HN 0.688 nan 8.190 nan 0.000 0.433 64 A N 1.402 124.143 122.820 -0.132 0.000 2.462 64 A HA 0.497 4.819 4.320 0.002 0.000 0.243 64 A C 0.494 178.019 177.584 -0.098 0.000 1.076 64 A CA 0.014 51.987 52.037 -0.107 0.000 0.773 64 A CB -0.351 18.605 19.000 -0.073 0.000 1.010 64 A HN 1.212 nan 8.150 nan 0.000 0.493 65 c N 1.844 120.393 118.600 -0.085 0.000 2.595 65 c HA 0.219 4.791 4.570 0.002 0.000 0.384 65 c C 2.019 176.089 174.090 -0.033 0.000 1.289 65 c CA -0.542 55.755 56.329 -0.054 0.000 2.372 65 c CB 0.418 42.899 42.510 -0.048 0.000 2.593 65 c HN 1.053 nan 8.230 nan 0.000 0.639 66 K N 1.646 122.043 120.400 -0.006 0.000 2.113 66 K HA -0.182 4.140 4.320 0.002 0.000 0.208 66 K C 1.460 178.056 176.600 -0.008 0.000 1.047 66 K CA 2.001 58.289 56.287 0.002 0.000 0.928 66 K CB -0.152 32.366 32.500 0.030 0.000 0.716 66 K HN 0.779 nan 8.250 nan 0.000 0.446 67 N N -0.633 118.055 118.700 -0.019 0.000 2.398 67 N HA 0.004 4.745 4.740 0.002 0.000 0.188 67 N C 0.922 176.412 175.510 -0.033 0.000 1.122 67 N CA 0.973 54.006 53.050 -0.029 0.000 0.866 67 N CB 0.694 39.152 38.487 -0.049 0.000 0.970 67 N HN 0.253 nan 8.380 nan 0.000 0.462 68 G N -0.722 108.056 108.800 -0.035 0.000 2.194 68 G HA2 -0.287 3.674 3.960 0.002 0.000 0.236 68 G HA3 -0.287 3.674 3.960 0.002 0.000 0.236 68 G C -0.160 174.715 174.900 -0.041 0.000 0.987 68 G CA 0.054 45.133 45.100 -0.035 0.000 0.635 68 G HN 0.485 nan 8.290 nan 0.000 0.520 69 Q N 0.223 119.994 119.800 -0.048 0.000 2.474 69 Q HA 0.420 4.761 4.340 0.002 0.000 0.256 69 Q C 1.680 177.645 176.000 -0.058 0.000 1.048 69 Q CA 0.935 56.709 55.803 -0.048 0.000 0.922 69 Q CB 0.482 29.186 28.738 -0.056 0.000 1.288 69 Q HN 0.513 nan 8.270 nan 0.000 0.484 70 T N -2.870 111.653 114.554 -0.051 0.000 3.069 70 T HA 0.012 4.363 4.350 0.002 0.000 0.252 70 T C 0.570 175.201 174.700 -0.114 0.000 1.053 70 T CA -0.154 61.901 62.100 -0.076 0.000 0.964 70 T CB 0.011 68.850 68.868 -0.048 0.000 1.005 70 T HN 0.618 nan 8.240 nan 0.000 0.532 71 N N 0.871 119.531 118.700 -0.068 0.000 2.455 71 N HA 0.159 4.900 4.740 0.002 0.000 0.258 71 N C -0.510 174.934 175.510 -0.110 0.000 1.158 71 N CA -0.459 52.589 53.050 -0.004 0.000 0.893 71 N CB -0.873 37.705 38.487 0.152 0.000 1.173 71 N HN 0.288 nan 8.380 nan 0.000 0.503 72 c N 0.482 118.877 118.600 -0.342 0.000 2.365 72 c HA 0.585 5.156 4.570 0.002 0.000 0.349 72 c C -0.681 172.984 174.090 -0.709 0.000 1.191 72 c CA -0.417 55.721 56.329 -0.317 0.000 2.114 72 c CB -0.209 42.194 42.510 -0.178 0.000 2.367 72 c HN 0.441 nan 8.230 nan 0.000 0.530 73 Y N 0.734 120.958 120.300 -0.126 0.000 2.433 73 Y HA 0.451 5.003 4.550 0.002 0.000 0.337 73 Y C -0.069 175.720 175.900 -0.185 0.000 1.026 73 Y CA -0.411 57.602 58.100 -0.145 0.000 1.037 73 Y CB 1.128 39.506 38.460 -0.136 0.000 1.245 73 Y HN 0.616 nan 8.280 nan 0.000 0.443 74 Q N 2.332 122.073 119.800 -0.099 0.000 2.271 74 Q HA 0.482 4.823 4.340 0.002 0.000 0.258 74 Q C -0.457 175.432 176.000 -0.186 0.000 0.936 74 Q CA -0.838 54.886 55.803 -0.132 0.000 0.909 74 Q CB 1.228 29.880 28.738 -0.143 0.000 1.253 74 Q HN 0.798 nan 8.270 nan 0.000 0.440 75 S N 3.215 118.868 115.700 -0.079 0.000 2.549 75 S HA 0.019 4.490 4.470 0.002 0.000 0.286 75 S C 0.374 175.005 174.600 0.052 0.000 1.314 75 S CA -0.265 57.909 58.200 -0.043 0.000 1.062 75 S CB 0.328 63.559 63.200 0.051 0.000 0.865 75 S HN 0.671 nan 8.310 nan 0.000 0.498 76 Y N 2.403 122.790 120.300 0.145 0.000 2.293 76 Y HA 0.050 4.601 4.550 0.001 0.000 0.291 76 Y C 1.685 177.731 175.900 0.242 0.000 1.137 76 Y CA 0.599 58.786 58.100 0.145 0.000 1.202 76 Y CB -0.481 38.029 38.460 0.084 0.000 0.990 76 Y HN 0.578 nan 8.280 nan 0.000 0.537 77 S N -0.494 115.393 115.700 0.310 0.000 2.651 77 S HA 0.339 4.810 4.470 0.002 0.000 0.291 77 S C 0.214 174.761 174.600 -0.088 0.000 1.141 77 S CA -0.747 57.541 58.200 0.148 0.000 1.027 77 S CB 1.152 64.411 63.200 0.098 0.000 1.043 77 S HN 0.307 nan 8.310 nan 0.000 0.530 78 T N 0.399 114.764 114.554 -0.314 0.000 2.898 78 T HA 0.544 4.895 4.350 0.002 0.000 0.301 78 T C -0.176 174.443 174.700 -0.134 0.000 1.049 78 T CA -0.355 61.503 62.100 -0.403 0.000 1.095 78 T CB 0.014 68.685 68.868 -0.328 0.000 0.976 78 T HN 0.479 nan 8.240 nan 0.000 0.539 79 M N 1.627 121.177 119.600 -0.083 0.000 2.518 79 M HA 0.363 4.844 4.480 0.002 0.000 0.300 79 M C 0.115 176.425 176.300 0.015 0.000 1.175 79 M CA -0.888 54.410 55.300 -0.003 0.000 0.890 79 M CB 2.628 35.248 32.600 0.035 0.000 1.710 79 M HN 0.765 nan 8.290 nan 0.000 0.453 80 S N 3.459 119.188 115.700 0.047 0.000 2.488 80 S HA 0.513 4.984 4.470 0.002 0.000 0.278 80 S C -0.617 174.028 174.600 0.074 0.000 1.259 80 S CA -0.520 57.732 58.200 0.087 0.000 1.061 80 S CB -0.388 62.893 63.200 0.134 0.000 0.910 80 S HN 0.542 nan 8.310 nan 0.000 0.491 81 I N 1.942 122.543 120.570 0.053 0.000 2.934 81 I HA 0.706 4.878 4.170 0.002 0.000 0.306 81 I C -0.900 175.219 176.117 0.004 0.000 1.110 81 I CA -0.777 60.488 61.300 -0.058 0.000 1.019 81 I CB 2.537 40.523 38.000 -0.023 0.000 1.227 81 I HN 0.328 nan 8.210 nan 0.000 0.434 82 T N 2.127 116.657 114.554 -0.039 0.000 2.840 82 T HA 0.364 4.715 4.350 0.002 0.000 0.287 82 T C -1.015 173.723 174.700 0.063 0.000 0.991 82 T CA -0.431 61.709 62.100 0.067 0.000 0.964 82 T CB 1.158 70.096 68.868 0.116 0.000 0.954 82 T HN 0.504 nan 8.240 nan 0.000 0.438 83 D N 1.801 122.228 120.400 0.045 0.000 2.210 83 D HA 0.364 5.005 4.640 0.002 0.000 0.249 83 D C -0.421 175.932 176.300 0.089 0.000 1.078 83 D CA -0.227 53.787 54.000 0.023 0.000 0.875 83 D CB 1.181 41.995 40.800 0.023 0.000 1.175 83 D HN 0.496 nan 8.370 nan 0.000 0.440 84 c N 2.841 121.480 118.600 0.064 0.000 2.319 84 c HA 0.536 5.108 4.570 0.002 0.000 0.323 84 c C 0.455 174.649 174.090 0.173 0.000 1.277 84 c CA -0.832 55.562 56.329 0.107 0.000 1.517 84 c CB 0.381 42.862 42.510 -0.049 0.000 2.206 84 c HN 0.484 nan 8.230 nan 0.000 0.486 85 R N 2.257 122.925 120.500 0.279 0.000 2.513 85 R HA 0.314 4.655 4.340 0.002 0.000 0.301 85 R C -0.346 176.105 176.300 0.251 0.000 0.968 85 R CA -0.294 55.955 56.100 0.248 0.000 0.872 85 R CB 1.068 31.444 30.300 0.127 0.000 1.177 85 R HN 0.896 nan 8.270 nan 0.000 0.444 86 E N 2.629 122.906 120.200 0.128 0.000 2.415 86 E HA -0.019 4.332 4.350 0.002 0.000 0.263 86 E C -0.296 176.224 176.600 -0.133 0.000 0.995 86 E CA 0.112 56.352 56.400 -0.266 0.000 0.915 86 E CB 0.752 30.279 29.700 -0.288 0.000 0.951 86 E HN 0.647 nan 8.360 nan 0.000 0.449 87 T N 1.160 115.614 114.554 -0.168 0.000 2.813 87 T HA 0.181 4.532 4.350 0.002 0.000 0.297 87 T C 1.330 175.988 174.700 -0.069 0.000 1.036 87 T CA -0.321 61.733 62.100 -0.078 0.000 1.044 87 T CB 1.418 70.248 68.868 -0.064 0.000 0.993 87 T HN 0.517 nan 8.240 nan 0.000 0.535 88 G N 0.411 109.189 108.800 -0.037 0.000 2.432 88 G HA2 -0.172 3.790 3.960 0.002 0.000 0.219 88 G HA3 -0.172 3.790 3.960 0.002 0.000 0.219 88 G C 1.628 176.509 174.900 -0.031 0.000 1.135 88 G CA 0.804 45.888 45.100 -0.027 0.000 0.767 88 G HN 1.006 nan 8.290 nan 0.000 0.550 89 S N -0.517 115.163 115.700 -0.034 0.000 2.575 89 S HA 0.262 4.734 4.470 0.002 0.000 0.215 89 S C 1.149 175.725 174.600 -0.041 0.000 0.966 89 S CA 0.499 58.681 58.200 -0.030 0.000 0.911 89 S CB 0.015 63.202 63.200 -0.022 0.000 0.780 89 S HN 0.250 nan 8.310 nan 0.000 0.514 90 S N 2.485 118.145 115.700 -0.068 0.000 2.525 90 S HA 0.226 4.698 4.470 0.002 0.000 0.285 90 S C -0.589 173.982 174.600 -0.047 0.000 1.283 90 S CA -0.159 57.988 58.200 -0.089 0.000 1.072 90 S CB -0.067 63.021 63.200 -0.186 0.000 0.867 90 S HN 0.301 nan 8.310 nan 0.000 0.492 91 K N 4.824 125.208 120.400 -0.026 0.000 2.535 91 K HA 0.124 4.445 4.320 0.002 0.000 0.253 91 K C -0.835 175.790 176.600 0.041 0.000 0.953 91 K CA -0.556 55.741 56.287 0.017 0.000 0.863 91 K CB 1.040 33.544 32.500 0.007 0.000 1.111 91 K HN 0.793 nan 8.250 nan 0.000 0.431 92 Y N 5.471 125.751 120.300 -0.033 0.000 2.904 92 Y HA -0.081 4.470 4.550 0.002 0.000 0.336 92 Y C -0.895 174.998 175.900 -0.011 0.000 1.263 92 Y CA -0.315 57.775 58.100 -0.017 0.000 1.547 92 Y CB 0.652 39.107 38.460 -0.009 0.000 1.272 92 Y HN 0.484 nan 8.280 nan 0.000 0.596 93 P HA 0.037 nan 4.420 nan 0.000 0.255 93 P C -0.897 176.216 177.300 -0.312 0.000 1.248 93 P CA 0.479 63.054 63.100 -0.875 0.000 0.807 93 P CB 0.048 31.268 31.700 -0.801 0.000 1.150 94 N N 0.300 118.899 118.700 -0.168 0.000 3.050 94 N HA 0.111 4.852 4.740 0.002 0.000 0.289 94 N C -0.391 175.088 175.510 -0.052 0.000 1.209 94 N CA -0.337 52.662 53.050 -0.085 0.000 1.154 94 N CB -0.424 38.025 38.487 -0.064 0.000 1.444 94 N HN 0.106 nan 8.380 nan 0.000 0.529 95 c N 1.848 120.436 118.600 -0.020 0.000 2.627 95 c HA 0.500 5.071 4.570 0.002 0.000 0.404 95 c C 1.026 175.069 174.090 -0.078 0.000 1.340 95 c CA -0.780 55.530 56.329 -0.032 0.000 1.758 95 c CB -1.434 41.163 42.510 0.145 0.000 2.501 95 c HN 0.551 nan 8.230 nan 0.000 0.588 96 A N 3.797 126.449 122.820 -0.280 0.000 2.365 96 A HA 0.863 5.184 4.320 0.002 0.000 0.318 96 A C -1.333 175.991 177.584 -0.434 0.000 1.091 96 A CA -0.366 51.553 52.037 -0.195 0.000 0.763 96 A CB 0.759 19.702 19.000 -0.095 0.000 1.248 96 A HN 0.809 nan 8.150 nan 0.000 0.442 97 Y N 0.407 120.725 120.300 0.029 0.000 2.492 97 Y HA 0.484 5.036 4.550 0.003 0.000 0.346 97 Y C 0.163 176.091 175.900 0.047 0.000 0.997 97 Y CA -0.681 57.444 58.100 0.041 0.000 1.025 97 Y CB 2.269 40.761 38.460 0.053 0.000 1.263 97 Y HN 0.719 nan 8.280 nan 0.000 0.454 98 K N 1.500 122.020 120.400 0.200 0.000 2.234 98 K HA 0.424 4.745 4.320 0.002 0.000 0.282 98 K C -0.941 175.762 176.600 0.171 0.000 1.039 98 K CA -0.228 56.146 56.287 0.145 0.000 0.928 98 K CB 0.736 33.293 32.500 0.095 0.000 1.039 98 K HN 0.697 nan 8.250 nan 0.000 0.470 99 T N 3.401 118.044 114.554 0.148 0.000 2.744 99 T HA 0.227 4.578 4.350 0.002 0.000 0.291 99 T C -0.914 173.844 174.700 0.096 0.000 0.957 99 T CA -0.316 61.875 62.100 0.153 0.000 1.002 99 T CB 1.182 70.154 68.868 0.173 0.000 0.919 99 T HN 0.555 nan 8.240 nan 0.000 0.468 100 T N 3.859 118.464 114.554 0.085 0.000 2.847 100 T HA 0.350 4.701 4.350 0.002 0.000 0.291 100 T C -0.421 174.301 174.700 0.037 0.000 0.998 100 T CA -0.745 61.386 62.100 0.052 0.000 0.967 100 T CB 1.599 70.498 68.868 0.052 0.000 0.954 100 T HN 0.423 nan 8.240 nan 0.000 0.441 101 Q N 2.430 122.239 119.800 0.014 0.000 2.259 101 Q HA 0.744 5.085 4.340 0.002 0.000 0.249 101 Q C -0.882 175.127 176.000 0.016 0.000 0.914 101 Q CA -0.270 55.536 55.803 0.005 0.000 0.904 101 Q CB 0.926 29.647 28.738 -0.029 0.000 1.213 101 Q HN 0.902 nan 8.270 nan 0.000 0.428 102 A N 3.875 126.710 122.820 0.025 0.000 2.599 102 A HA 0.643 4.964 4.320 0.002 0.000 0.290 102 A C -1.559 176.038 177.584 0.023 0.000 1.101 102 A CA -0.935 51.116 52.037 0.023 0.000 0.674 102 A CB 1.457 20.475 19.000 0.030 0.000 1.277 102 A HN 0.792 nan 8.150 nan 0.000 0.419 103 N N 1.278 119.984 118.700 0.010 0.000 2.483 103 N HA 0.461 5.202 4.740 0.002 0.000 0.267 103 N C -1.289 174.202 175.510 -0.031 0.000 0.998 103 N CA -0.235 52.810 53.050 -0.009 0.000 0.918 103 N CB 1.646 40.123 38.487 -0.016 0.000 1.215 103 N HN 0.569 nan 8.380 nan 0.000 0.500 104 K N 0.576 120.953 120.400 -0.040 0.000 2.509 104 K HA 0.377 4.699 4.320 0.002 0.000 0.266 104 K C -0.862 175.678 176.600 -0.100 0.000 0.987 104 K CA -0.796 55.467 56.287 -0.040 0.000 0.868 104 K CB 2.099 34.630 32.500 0.052 0.000 1.421 104 K HN 0.392 nan 8.250 nan 0.000 0.444 105 H N 1.766 120.858 119.070 0.035 0.000 2.722 105 H HA 0.174 4.732 4.556 0.003 0.000 0.328 105 H C 0.141 175.468 175.328 -0.000 0.000 1.067 105 H CA 0.015 56.073 56.048 0.016 0.000 1.447 105 H CB 0.517 30.279 29.762 0.000 0.000 1.469 105 H HN 0.478 nan 8.280 nan 0.000 0.544 106 I N 0.604 121.220 120.570 0.076 0.000 2.566 106 I HA 0.472 4.643 4.170 0.002 0.000 0.303 106 I C -0.377 175.635 176.117 -0.174 0.000 0.983 106 I CA -0.770 60.502 61.300 -0.046 0.000 1.235 106 I CB 1.218 39.233 38.000 0.026 0.000 1.386 106 I HN 0.332 nan 8.210 nan 0.000 0.494 107 I N 6.116 126.448 120.570 -0.397 0.000 2.410 107 I HA 0.445 4.617 4.170 0.002 0.000 0.286 107 I C -0.403 175.408 176.117 -0.510 0.000 1.009 107 I CA -0.884 60.211 61.300 -0.342 0.000 1.111 107 I CB 1.859 39.710 38.000 -0.249 0.000 1.262 107 I HN 0.564 nan 8.210 nan 0.000 0.443 108 V N 2.736 122.466 119.914 -0.307 0.000 2.864 108 V HA 0.937 5.059 4.120 0.002 0.000 0.314 108 V C -0.053 175.986 176.094 -0.091 0.000 1.073 108 V CA -0.714 61.425 62.300 -0.269 0.000 0.956 108 V CB 1.741 33.407 31.823 -0.263 0.000 1.023 108 V HN 0.730 nan 8.190 nan 0.000 0.435 109 A N 1.994 124.804 122.820 -0.017 0.000 2.301 109 A HA 0.771 5.093 4.320 0.002 0.000 0.312 109 A C -0.125 177.396 177.584 -0.106 0.000 1.182 109 A CA -0.341 51.715 52.037 0.031 0.000 0.826 109 A CB 0.527 19.590 19.000 0.104 0.000 1.134 109 A HN 1.159 nan 8.150 nan 0.000 0.501 110 c N 1.366 119.869 118.600 -0.161 0.000 2.493 110 c HA 0.844 5.415 4.570 0.002 0.000 0.326 110 c C 0.082 173.826 174.090 -0.577 0.000 1.200 110 c CA -0.489 55.503 56.329 -0.563 0.000 1.739 110 c CB 0.894 42.751 42.510 -1.088 0.000 2.300 110 c HN 0.956 nan 8.230 nan 0.000 0.500 111 E N 0.183 120.092 120.200 -0.484 0.000 2.430 111 E HA 0.609 4.960 4.350 0.002 0.000 0.279 111 E C -0.190 176.417 176.600 0.012 0.000 1.003 111 E CA -0.267 56.075 56.400 -0.097 0.000 0.801 111 E CB 2.319 32.010 29.700 -0.016 0.000 1.313 111 E HN 1.258 nan 8.360 nan 0.000 0.459 112 G N 1.650 110.553 108.800 0.172 0.000 2.660 112 G HA2 -0.174 3.787 3.960 0.002 0.000 0.247 112 G HA3 -0.174 3.787 3.960 0.002 0.000 0.247 112 G C -1.014 173.982 174.900 0.159 0.000 1.328 112 G CA -0.436 44.738 45.100 0.123 0.000 0.884 112 G HN 0.476 nan 8.290 nan 0.000 0.531 113 N N 1.276 120.028 118.700 0.086 0.000 2.549 113 N HA 0.572 5.313 4.740 0.002 0.000 0.281 113 N C -1.669 173.867 175.510 0.043 0.000 1.084 113 N CA -0.943 52.147 53.050 0.066 0.000 0.862 113 N CB 1.151 39.661 38.487 0.037 0.000 1.333 113 N HN 0.743 nan 8.380 nan 0.000 0.523 114 P HA 0.146 nan 4.420 nan 0.000 0.272 114 P C -0.960 176.398 177.300 0.097 0.000 1.230 114 P CA -0.169 62.964 63.100 0.056 0.000 0.788 114 P CB 0.635 32.353 31.700 0.030 0.000 0.949 115 Y N 2.035 122.297 120.300 -0.062 0.000 2.504 115 Y HA 0.367 4.918 4.550 0.002 0.000 0.351 115 Y C 0.106 175.933 175.900 -0.121 0.000 0.988 115 Y CA -0.427 57.620 58.100 -0.089 0.000 1.239 115 Y CB -0.076 38.318 38.460 -0.109 0.000 1.128 115 Y HN 0.252 nan 8.280 nan 0.000 0.525 116 V N 4.042 123.782 119.914 -0.291 0.000 3.130 116 V HA 0.741 4.863 4.120 0.002 0.000 0.310 116 V C -3.004 172.836 176.094 -0.424 0.000 1.158 116 V CA -3.327 58.799 62.300 -0.290 0.000 1.029 116 V CB 2.050 33.784 31.823 -0.148 0.000 1.057 116 V HN 0.477 nan 8.190 nan 0.000 0.436 117 P HA 0.287 nan 4.420 nan 0.000 0.267 117 P C 0.458 177.365 177.300 -0.655 0.000 1.205 117 P CA 0.283 62.920 63.100 -0.772 0.000 0.765 117 P CB 1.008 31.895 31.700 -1.356 0.000 0.828 118 V N -0.150 119.548 119.914 -0.360 0.000 3.502 118 V HA 0.384 4.505 4.120 0.002 0.000 0.288 118 V C -0.025 176.223 176.094 0.257 0.000 1.461 118 V CA 0.245 62.531 62.300 -0.023 0.000 1.029 118 V CB -0.815 31.005 31.823 -0.005 0.000 0.843 118 V HN 0.589 nan 8.190 nan 0.000 0.438 119 H N -0.317 118.820 119.070 0.111 0.000 3.086 119 H HA 0.555 5.113 4.556 0.002 0.000 0.353 119 H C -2.024 173.427 175.328 0.205 0.000 1.134 119 H CA -0.799 55.381 56.048 0.221 0.000 1.248 119 H CB 1.816 31.624 29.762 0.076 0.000 1.878 119 H HN 0.139 nan 8.280 nan 0.000 0.527 120 F N 4.604 124.219 119.950 -0.559 0.000 2.404 120 F HA 0.215 4.742 4.527 0.001 0.000 0.358 120 F C 0.472 175.737 175.800 -0.891 0.000 1.120 120 F CA -0.061 57.544 58.000 -0.658 0.000 1.144 120 F CB 0.976 39.324 39.000 -1.086 0.000 1.133 120 F HN 0.795 nan 8.300 nan 0.000 0.495 121 D N 3.507 123.424 120.400 -0.805 0.000 2.269 121 D HA 0.373 5.014 4.640 0.002 0.000 0.220 121 D C -0.310 175.874 176.300 -0.193 0.000 0.962 121 D CA 1.072 54.864 54.000 -0.346 0.000 0.884 121 D CB 0.489 41.228 40.800 -0.101 0.000 1.023 121 D HN 0.584 nan 8.370 nan 0.000 0.484 122 A N -1.097 121.496 122.820 -0.379 0.000 2.544 122 A HA 0.572 4.894 4.320 0.002 0.000 0.291 122 A C -1.332 176.188 177.584 -0.106 0.000 1.055 122 A CA -0.320 51.662 52.037 -0.092 0.000 0.651 122 A CB 0.784 19.747 19.000 -0.063 0.000 1.296 122 A HN 0.147 nan 8.150 nan 0.000 0.431 123 S N -0.511 115.244 115.700 0.092 0.000 2.542 123 S HA 0.909 5.380 4.470 0.002 0.000 0.293 123 S C -0.162 174.482 174.600 0.073 0.000 1.089 123 S CA -0.000 58.258 58.200 0.098 0.000 0.961 123 S CB 1.219 64.535 63.200 0.192 0.000 1.062 123 S HN 2.282 nan 8.310 nan 0.000 0.483 124 V N 0.000 119.967 119.914 0.088 0.000 2.409 124 V HA 0.000 4.121 4.120 0.002 0.000 0.244 124 V CA 0.000 62.351 62.300 0.085 0.000 1.235 124 V CB 0.000 31.846 31.823 0.038 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556