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 1ghq_1_C DATA FIRST_RESID 1 DATA SEQUENCE AIScGSPPPI LNGRISYYST PIAVGTVIRY ScSGTFRLIG EKSLLcITKD DATA SEQUENCE KVDGTWDKPA PKcEYFNKYS ScPEPIVPGG YKIRGSTPYR HGDSVTFAcK DATA SEQUENCE TNFSMNGNKS VWcQANNMWG PTRLPTcVSV FPLE 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.566 177.584 -0.031 0.000 1.274 1 A CA 0.000 52.023 52.037 -0.023 0.000 0.836 1 A CB 0.000 18.984 19.000 -0.027 0.000 0.831 2 I N 1.789 122.332 120.570 -0.044 0.000 2.498 2 I HA 0.542 4.712 4.170 0.000 0.000 0.301 2 I C 0.277 176.349 176.117 -0.073 0.000 0.984 2 I CA -0.274 60.991 61.300 -0.058 0.000 1.204 2 I CB 1.957 39.915 38.000 -0.071 0.000 1.362 2 I HN 0.702 nan 8.210 nan 0.000 0.471 3 S N 3.805 119.459 115.700 -0.078 0.000 2.599 3 S HA 0.598 5.068 4.470 0.000 0.000 0.294 3 S C -0.927 173.590 174.600 -0.138 0.000 1.094 3 S CA -0.779 57.366 58.200 -0.091 0.000 0.931 3 S CB 1.732 64.907 63.200 -0.041 0.000 1.093 3 S HN 0.593 nan 8.310 nan 0.000 0.488 4 c N 1.831 120.311 118.600 -0.201 0.000 2.376 4 c HA 0.864 5.434 4.570 0.000 0.000 0.335 4 c C 1.477 175.556 174.090 -0.019 0.000 1.229 4 c CA -0.213 55.947 56.329 -0.282 0.000 1.867 4 c CB 0.495 42.499 42.510 -0.843 0.000 2.319 4 c HN 1.130 nan 8.230 nan 0.000 0.515 5 G N 1.756 110.600 108.800 0.075 0.000 2.553 5 G HA2 0.349 4.309 3.960 0.000 0.000 0.278 5 G HA3 0.349 4.309 3.960 0.000 0.000 0.278 5 G C -0.093 174.987 174.900 0.299 0.000 1.349 5 G CA -0.216 44.980 45.100 0.160 0.000 1.037 5 G HN 0.797 nan 8.290 nan 0.000 0.508 6 S N 2.129 117.937 115.700 0.181 0.000 2.575 6 S HA 0.153 4.623 4.470 0.000 0.000 0.295 6 S C -1.524 173.120 174.600 0.073 0.000 1.267 6 S CA -0.472 57.802 58.200 0.123 0.000 1.074 6 S CB 0.586 63.835 63.200 0.083 0.000 0.829 6 S HN 0.516 nan 8.310 nan 0.000 0.497 7 P HA 0.260 nan 4.420 nan 0.000 0.272 7 P C -2.766 174.377 177.300 -0.262 0.000 1.230 7 P CA -1.471 61.288 63.100 -0.569 0.000 0.788 7 P CB -0.654 30.386 31.700 -1.100 0.000 0.949 8 P HA 0.194 nan 4.420 nan 0.000 0.268 8 P C -2.100 175.199 177.300 -0.002 0.000 1.204 8 P CA -0.988 62.064 63.100 -0.080 0.000 0.768 8 P CB -0.896 30.747 31.700 -0.095 0.000 0.842 9 P HA 0.269 nan 4.420 nan 0.000 0.274 9 P C -0.765 176.569 177.300 0.056 0.000 1.246 9 P CA -0.140 62.972 63.100 0.020 0.000 0.795 9 P CB 1.045 32.740 31.700 -0.008 0.000 1.006 10 I N 1.116 121.723 120.570 0.061 0.000 2.468 10 I HA 0.223 4.393 4.170 0.000 0.000 0.285 10 I C -0.854 175.245 176.117 -0.031 0.000 1.039 10 I CA -1.384 59.943 61.300 0.045 0.000 1.074 10 I CB 1.284 39.395 38.000 0.186 0.000 1.228 10 I HN 0.077 nan 8.210 nan 0.000 0.436 11 L N 7.843 129.029 121.223 -0.061 0.000 2.455 11 L HA 0.261 4.601 4.340 0.000 0.000 0.272 11 L C 0.704 177.450 176.870 -0.206 0.000 1.174 11 L CA 0.823 55.602 54.840 -0.102 0.000 0.869 11 L CB -0.112 41.900 42.059 -0.078 0.000 1.130 11 L HN 0.832 nan 8.230 nan 0.000 0.474 12 N N 1.126 119.669 118.700 -0.261 0.000 2.741 12 N HA -0.173 4.567 4.740 0.000 0.000 0.250 12 N C -0.055 175.235 175.510 -0.366 0.000 1.115 12 N CA 0.864 53.633 53.050 -0.468 0.000 0.724 12 N CB -1.215 36.611 38.487 -1.101 0.000 1.090 12 N HN 0.886 nan 8.380 nan 0.000 0.558 13 G N -0.828 107.860 108.800 -0.188 0.000 2.827 13 G HA2 0.823 4.783 3.960 0.000 0.000 0.296 13 G HA3 0.823 4.783 3.960 0.000 0.000 0.296 13 G C -1.328 173.526 174.900 -0.076 0.000 1.362 13 G CA -0.796 44.239 45.100 -0.108 0.000 0.809 13 G HN 0.258 nan 8.290 nan 0.000 0.522 14 R N -1.238 119.221 120.500 -0.069 0.000 2.781 14 R HA 0.660 5.000 4.340 0.000 0.000 0.269 14 R C -1.723 174.461 176.300 -0.194 0.000 1.025 14 R CA -0.869 55.169 56.100 -0.104 0.000 0.914 14 R CB 1.242 31.498 30.300 -0.072 0.000 1.236 14 R HN 0.444 nan 8.270 nan 0.000 0.465 15 I N 1.628 122.045 120.570 -0.255 0.000 2.404 15 I HA 0.174 4.344 4.170 0.000 0.000 0.293 15 I C 0.521 176.547 176.117 -0.152 0.000 0.992 15 I CA -0.914 60.151 61.300 -0.392 0.000 1.149 15 I CB 2.182 39.867 38.000 -0.524 0.000 1.315 15 I HN 0.813 nan 8.210 nan 0.000 0.446 16 S N 5.241 120.876 115.700 -0.109 0.000 2.552 16 S HA -0.016 4.454 4.470 0.000 0.000 0.289 16 S C -0.316 174.337 174.600 0.088 0.000 1.304 16 S CA -0.261 57.946 58.200 0.011 0.000 1.063 16 S CB 0.108 63.325 63.200 0.028 0.000 0.848 16 S HN 0.454 nan 8.310 nan 0.000 0.499 17 Y N 4.245 124.522 120.300 -0.038 0.000 2.810 17 Y HA 0.241 4.791 4.550 0.000 0.000 0.332 17 Y C 0.007 175.894 175.900 -0.022 0.000 1.243 17 Y CA 0.446 58.475 58.100 -0.118 0.000 1.537 17 Y CB -0.021 38.370 38.460 -0.115 0.000 1.265 17 Y HN 0.749 nan 8.280 nan 0.000 0.572 18 Y N 1.788 121.804 120.300 -0.473 0.000 2.545 18 Y HA 0.695 5.245 4.550 0.000 0.000 0.348 18 Y C -0.626 175.073 175.900 -0.336 0.000 1.002 18 Y CA -1.382 56.581 58.100 -0.229 0.000 1.039 18 Y CB 0.553 38.931 38.460 -0.136 0.000 1.271 18 Y HN 0.522 nan 8.280 nan 0.000 0.467 19 S N 0.253 115.972 115.700 0.032 0.000 2.672 19 S HA 0.720 5.190 4.470 0.000 0.000 0.276 19 S C -0.278 174.382 174.600 0.100 0.000 1.207 19 S CA -0.273 57.935 58.200 0.014 0.000 1.002 19 S CB 1.274 64.531 63.200 0.095 0.000 0.998 19 S HN 1.029 nan 8.310 nan 0.000 0.542 20 T N -0.344 114.245 114.554 0.058 0.000 2.807 20 T HA 0.710 5.060 4.350 0.000 0.000 0.279 20 T C -2.495 172.241 174.700 0.060 0.000 0.993 20 T CA -1.294 60.854 62.100 0.080 0.000 0.970 20 T CB 0.386 69.281 68.868 0.046 0.000 0.950 20 T HN 0.592 nan 8.240 nan 0.000 0.441 21 P HA 0.544 nan 4.420 nan 0.000 0.277 21 P C -0.722 176.629 177.300 0.084 0.000 1.271 21 P CA -0.908 62.233 63.100 0.069 0.000 0.795 21 P CB 0.600 32.324 31.700 0.040 0.000 1.101 22 I N 0.461 121.080 120.570 0.080 0.000 2.306 22 I HA 0.392 4.563 4.170 0.000 0.000 0.288 22 I C 0.454 176.558 176.117 -0.022 0.000 1.036 22 I CA -0.688 60.651 61.300 0.066 0.000 1.221 22 I CB 0.892 38.960 38.000 0.114 0.000 1.385 22 I HN 0.354 nan 8.210 nan 0.000 0.472 23 A N 6.300 129.109 122.820 -0.019 0.000 2.322 23 A HA 0.572 4.893 4.320 0.000 0.000 0.269 23 A C 0.285 177.807 177.584 -0.102 0.000 1.094 23 A CA -0.582 51.423 52.037 -0.052 0.000 0.807 23 A CB 0.716 19.703 19.000 -0.022 0.000 1.047 23 A HN 0.640 nan 8.150 nan 0.000 0.487 24 V N 0.439 120.281 119.914 -0.121 0.000 2.814 24 V HA 0.459 4.579 4.120 0.000 0.000 0.307 24 V C 1.251 177.290 176.094 -0.093 0.000 1.089 24 V CA 0.507 62.719 62.300 -0.146 0.000 1.212 24 V CB -0.011 31.741 31.823 -0.118 0.000 0.912 24 V HN 2.556 nan 8.190 nan 0.000 0.497 25 G N 2.493 111.239 108.800 -0.089 0.000 2.234 25 G HA2 -0.220 3.740 3.960 0.000 0.000 0.235 25 G HA3 -0.220 3.740 3.960 0.000 0.000 0.235 25 G C 0.334 175.230 174.900 -0.007 0.000 0.997 25 G CA 0.079 45.157 45.100 -0.036 0.000 0.623 25 G HN 1.210 nan 8.290 nan 0.000 0.514 26 T N 1.390 115.935 114.554 -0.015 0.000 2.901 26 T HA 0.492 4.842 4.350 0.000 0.000 0.301 26 T C 0.238 175.011 174.700 0.121 0.000 1.012 26 T CA 0.180 62.312 62.100 0.052 0.000 1.135 26 T CB 2.307 71.217 68.868 0.070 0.000 0.936 26 T HN 0.492 nan 8.240 nan 0.000 0.539 27 V N 5.247 125.245 119.914 0.140 0.000 2.459 27 V HA 0.573 4.693 4.120 0.000 0.000 0.295 27 V C 0.208 176.396 176.094 0.156 0.000 1.029 27 V CA -0.849 61.553 62.300 0.169 0.000 0.874 27 V CB 1.220 33.112 31.823 0.115 0.000 0.985 27 V HN 0.792 nan 8.190 nan 0.000 0.438 28 I N 2.379 123.038 120.570 0.148 0.000 2.846 28 I HA 0.813 4.983 4.170 0.000 0.000 0.307 28 I C -0.534 175.607 176.117 0.040 0.000 1.053 28 I CA -1.156 60.152 61.300 0.014 0.000 1.050 28 I CB 2.290 40.147 38.000 -0.238 0.000 1.239 28 I HN 0.409 nan 8.210 nan 0.000 0.439 29 R N 2.887 123.379 120.500 -0.014 0.000 2.480 29 R HA 0.548 4.888 4.340 0.000 0.000 0.306 29 R C -1.734 174.540 176.300 -0.042 0.000 0.958 29 R CA -0.490 55.636 56.100 0.045 0.000 0.861 29 R CB 1.826 32.153 30.300 0.045 0.000 1.171 29 R HN 0.502 nan 8.270 nan 0.000 0.445 30 Y N 0.658 120.913 120.300 -0.075 0.000 2.352 30 Y HA 0.525 5.075 4.550 0.000 0.000 0.326 30 Y C 0.583 176.441 175.900 -0.070 0.000 1.166 30 Y CA -0.237 57.810 58.100 -0.089 0.000 1.182 30 Y CB 2.033 40.417 38.460 -0.128 0.000 1.216 30 Y HN 0.630 nan 8.280 nan 0.000 0.474 31 S N 0.153 115.895 115.700 0.070 0.000 2.570 31 S HA 0.730 5.200 4.470 0.000 0.000 0.270 31 S C -1.501 173.102 174.600 0.004 0.000 1.149 31 S CA -0.962 57.255 58.200 0.027 0.000 0.837 31 S CB 0.923 64.127 63.200 0.007 0.000 1.124 31 S HN 0.617 nan 8.310 nan 0.000 0.465 32 c N 2.535 121.134 118.600 -0.002 0.000 2.397 32 c HA 0.863 5.433 4.570 0.000 0.000 0.343 32 c C 1.293 175.394 174.090 0.018 0.000 1.188 32 c CA -0.370 55.952 56.329 -0.011 0.000 1.992 32 c CB 1.235 43.764 42.510 0.031 0.000 2.358 32 c HN 1.124 nan 8.230 nan 0.000 0.518 33 S N 1.679 117.386 115.700 0.012 0.000 2.572 33 S HA 0.155 4.625 4.470 0.000 0.000 0.262 33 S C 1.289 175.972 174.600 0.139 0.000 1.375 33 S CA 0.383 58.634 58.200 0.086 0.000 0.996 33 S CB 0.190 63.432 63.200 0.070 0.000 0.892 33 S HN 1.128 nan 8.310 nan 0.000 0.562 34 G N -0.286 108.567 108.800 0.088 0.000 2.598 34 G HA2 0.036 3.996 3.960 0.000 0.000 0.215 34 G HA3 0.036 3.996 3.960 0.000 0.000 0.215 34 G C 1.045 175.918 174.900 -0.045 0.000 1.131 34 G CA 0.680 45.785 45.100 0.009 0.000 0.785 34 G HN 1.018 nan 8.290 nan 0.000 0.539 35 T N -2.342 112.237 114.554 0.042 0.000 3.186 35 T HA 0.523 4.873 4.350 0.000 0.000 0.257 35 T C -0.018 174.417 174.700 -0.442 0.000 1.029 35 T CA -0.532 61.455 62.100 -0.188 0.000 0.916 35 T CB -0.238 68.505 68.868 -0.208 0.000 1.041 35 T HN -0.017 nan 8.240 nan 0.000 0.562 36 F N 0.687 120.585 119.950 -0.086 0.000 2.620 36 F HA 0.747 5.274 4.527 0.000 0.000 0.320 36 F C 0.148 175.878 175.800 -0.116 0.000 1.069 36 F CA -1.472 56.505 58.000 -0.038 0.000 0.953 36 F CB 1.564 40.576 39.000 0.020 0.000 1.322 36 F HN -0.285 nan 8.300 nan 0.000 0.479 37 R N 1.435 121.951 120.500 0.028 0.000 2.599 37 R HA 0.485 4.825 4.340 0.000 0.000 0.295 37 R C -1.453 174.792 176.300 -0.091 0.000 0.963 37 R CA -1.045 54.950 56.100 -0.174 0.000 0.883 37 R CB 2.167 32.114 30.300 -0.589 0.000 1.171 37 R HN 0.659 nan 8.270 nan 0.000 0.450 38 L N 3.766 124.945 121.223 -0.073 0.000 2.319 38 L HA 0.328 4.668 4.340 0.000 0.000 0.280 38 L C -0.579 176.192 176.870 -0.166 0.000 1.099 38 L CA -0.000 54.781 54.840 -0.097 0.000 0.828 38 L CB 0.401 42.402 42.059 -0.096 0.000 1.150 38 L HN 0.368 nan 8.230 nan 0.000 0.442 39 I N 5.728 126.170 120.570 -0.212 0.000 2.355 39 I HA 0.747 4.917 4.170 0.000 0.000 0.288 39 I C 0.588 176.346 176.117 -0.600 0.000 0.999 39 I CA -0.294 60.843 61.300 -0.272 0.000 1.163 39 I CB 0.237 38.230 38.000 -0.011 0.000 1.316 39 I HN 0.783 nan 8.210 nan 0.000 0.454 40 G N 5.430 113.385 108.800 -1.407 0.000 2.479 40 G HA2 -0.046 3.914 3.960 0.000 0.000 0.686 40 G HA3 -0.046 3.914 3.960 0.000 0.000 0.686 40 G C -0.731 173.144 174.900 -1.709 0.000 1.295 40 G CA -0.958 43.270 45.100 -1.453 0.000 0.922 40 G HN 0.662 nan 8.290 nan 0.000 0.582 41 E N 0.084 119.686 120.200 -0.997 0.000 2.376 41 E HA 0.377 4.727 4.350 0.000 0.000 0.266 41 E C 1.719 178.154 176.600 -0.274 0.000 1.009 41 E CA 0.411 56.587 56.400 -0.373 0.000 0.902 41 E CB 0.748 30.421 29.700 -0.044 0.000 0.972 41 E HN 0.645 nan 8.360 nan 0.000 0.439 42 K N 1.564 121.896 120.400 -0.113 0.000 2.365 42 K HA 0.133 4.453 4.320 0.000 0.000 0.197 42 K C -0.094 176.545 176.600 0.066 0.000 1.042 42 K CA 0.164 56.429 56.287 -0.035 0.000 0.987 42 K CB 0.349 32.865 32.500 0.027 0.000 0.779 42 K HN 0.169 nan 8.250 nan 0.000 0.484 43 S N 1.495 117.232 115.700 0.061 0.000 2.449 43 S HA 0.436 4.906 4.470 0.000 0.000 0.310 43 S C -0.640 174.022 174.600 0.104 0.000 1.096 43 S CA -0.885 57.379 58.200 0.107 0.000 1.095 43 S CB 1.157 64.418 63.200 0.101 0.000 1.007 43 S HN 0.164 nan 8.310 nan 0.000 0.474 44 L N 3.435 124.755 121.223 0.161 0.000 2.334 44 L HA 0.623 4.963 4.340 0.000 0.000 0.276 44 L C -0.810 176.285 176.870 0.376 0.000 1.014 44 L CA -0.985 53.991 54.840 0.227 0.000 0.815 44 L CB 1.532 43.714 42.059 0.204 0.000 1.268 44 L HN 0.439 nan 8.230 nan 0.000 0.428 45 L N 2.899 124.322 121.223 0.334 0.000 2.346 45 L HA 0.483 4.823 4.340 0.000 0.000 0.276 45 L C -0.505 176.383 176.870 0.031 0.000 1.006 45 L CA -0.146 54.818 54.840 0.207 0.000 0.817 45 L CB 1.709 43.825 42.059 0.094 0.000 1.272 45 L HN 0.732 nan 8.230 nan 0.000 0.421 46 c N 7.364 125.819 118.600 -0.243 0.000 2.394 46 c HA 0.703 5.273 4.570 0.000 0.000 0.362 46 c C 0.216 174.112 174.090 -0.323 0.000 1.268 46 c CA -0.679 55.256 56.329 -0.657 0.000 1.828 46 c CB -1.880 40.142 42.510 -0.814 0.000 2.442 46 c HN 0.786 nan 8.230 nan 0.000 0.549 47 I N 3.195 123.590 120.570 -0.291 0.000 3.264 47 I HA 0.757 4.927 4.170 0.000 0.000 0.315 47 I C -0.557 175.465 176.117 -0.159 0.000 1.154 47 I CA -0.351 60.849 61.300 -0.167 0.000 0.962 47 I CB 2.227 40.168 38.000 -0.098 0.000 1.265 47 I HN 0.487 nan 8.210 nan 0.000 0.463 48 T N 0.837 115.328 114.554 -0.106 0.000 2.881 48 T HA 0.459 4.809 4.350 0.000 0.000 0.290 48 T C 0.096 174.761 174.700 -0.058 0.000 1.000 48 T CA -0.597 61.451 62.100 -0.087 0.000 0.978 48 T CB 1.542 70.363 68.868 -0.078 0.000 0.997 48 T HN 0.815 nan 8.240 nan 0.000 0.443 49 K N 2.109 122.480 120.400 -0.049 0.000 2.335 49 K HA 0.114 4.434 4.320 0.000 0.000 0.195 49 K C 0.382 176.965 176.600 -0.028 0.000 1.058 49 K CA 0.485 56.752 56.287 -0.033 0.000 0.988 49 K CB 0.458 32.942 32.500 -0.027 0.000 0.880 49 K HN 0.694 nan 8.250 nan 0.000 0.513 50 D N -0.162 120.220 120.400 -0.031 0.000 2.479 50 D HA 0.045 4.685 4.640 0.000 0.000 0.218 50 D C 0.062 176.347 176.300 -0.026 0.000 1.177 50 D CA -0.175 53.810 54.000 -0.024 0.000 0.830 50 D CB 0.434 41.221 40.800 -0.021 0.000 1.014 50 D HN -0.217 nan 8.370 nan 0.000 0.503 51 K N -0.427 119.955 120.400 -0.031 0.000 3.274 51 K HA -0.136 4.184 4.320 0.000 0.000 0.300 51 K C 0.544 177.126 176.600 -0.031 0.000 1.230 51 K CA 0.910 57.179 56.287 -0.031 0.000 0.884 51 K CB -2.102 30.384 32.500 -0.024 0.000 1.242 51 K HN 0.358 nan 8.250 nan 0.000 0.467 52 V N -0.783 119.112 119.914 -0.033 0.000 3.161 52 V HA 0.049 4.169 4.120 0.000 0.000 0.221 52 V C 0.607 176.678 176.094 -0.038 0.000 1.296 52 V CA 0.461 62.744 62.300 -0.030 0.000 1.306 52 V CB 0.407 32.217 31.823 -0.022 0.000 1.171 52 V HN 0.106 nan 8.190 nan 0.000 0.513 53 D N 1.483 121.859 120.400 -0.041 0.000 2.302 53 D HA 0.444 5.084 4.640 0.000 0.000 0.248 53 D C 0.009 176.263 176.300 -0.078 0.000 1.094 53 D CA 0.478 54.448 54.000 -0.050 0.000 0.897 53 D CB 2.004 42.780 40.800 -0.040 0.000 1.200 53 D HN 0.348 nan 8.370 nan 0.000 0.429 54 G N 0.288 109.026 108.800 -0.103 0.000 2.368 54 G HA2 0.470 4.430 3.960 0.000 0.000 0.320 54 G HA3 0.470 4.430 3.960 0.000 0.000 0.320 54 G C -0.486 174.285 174.900 -0.216 0.000 1.158 54 G CA -0.244 44.754 45.100 -0.171 0.000 0.912 54 G HN 0.329 nan 8.290 nan 0.000 0.456 55 T N 0.927 115.320 114.554 -0.269 0.000 2.864 55 T HA 0.524 4.874 4.350 0.000 0.000 0.299 55 T C -1.378 173.082 174.700 -0.400 0.000 1.166 55 T CA -0.630 61.315 62.100 -0.258 0.000 1.007 55 T CB 0.920 69.733 68.868 -0.092 0.000 1.219 55 T HN 0.419 nan 8.240 nan 0.000 0.506 56 W N 2.627 123.910 121.300 -0.028 0.000 2.272 56 W HA 0.259 4.919 4.660 0.000 0.000 0.318 56 W C 1.435 177.938 176.519 -0.027 0.000 1.255 56 W CA -0.410 56.917 57.345 -0.030 0.000 1.200 56 W CB 0.694 30.135 29.460 -0.033 0.000 1.170 56 W HN 0.787 nan 8.180 nan 0.000 0.549 57 D N 0.811 121.302 120.400 0.152 0.000 2.348 57 D HA -0.055 4.585 4.640 0.000 0.000 0.216 57 D C 0.013 176.361 176.300 0.079 0.000 0.970 57 D CA 0.940 54.989 54.000 0.081 0.000 0.889 57 D CB 0.188 41.023 40.800 0.058 0.000 0.912 57 D HN 0.210 nan 8.370 nan 0.000 0.524 58 K N -0.502 119.956 120.400 0.098 0.000 2.555 58 K HA 0.470 4.790 4.320 0.000 0.000 0.279 58 K C -2.731 173.869 176.600 0.001 0.000 0.986 58 K CA -1.623 54.684 56.287 0.034 0.000 0.880 58 K CB 2.311 34.810 32.500 -0.000 0.000 1.474 58 K HN -0.178 nan 8.250 nan 0.000 0.433 59 P HA 0.222 nan 4.420 nan 0.000 0.276 59 P C -0.980 176.177 177.300 -0.239 0.000 1.252 59 P CA -0.576 62.465 63.100 -0.098 0.000 0.802 59 P CB 0.740 32.392 31.700 -0.081 0.000 1.035 60 A N 3.035 125.665 122.820 -0.317 0.000 2.483 60 A HA 0.350 4.670 4.320 0.000 0.000 0.238 60 A C -1.724 175.561 177.584 -0.499 0.000 1.070 60 A CA -0.734 50.934 52.037 -0.615 0.000 0.770 60 A CB -1.394 17.309 19.000 -0.495 0.000 1.008 60 A HN 0.480 nan 8.150 nan 0.000 0.497 61 P HA 0.334 nan 4.420 nan 0.000 0.277 61 P C -0.803 176.326 177.300 -0.285 0.000 1.271 61 P CA -0.266 62.577 63.100 -0.428 0.000 0.795 61 P CB 0.729 32.152 31.700 -0.461 0.000 1.101 62 K N -0.489 119.791 120.400 -0.199 0.000 2.340 62 K HA 0.495 4.815 4.320 0.000 0.000 0.244 62 K C -0.972 175.594 176.600 -0.057 0.000 0.973 62 K CA -0.607 55.619 56.287 -0.103 0.000 0.828 62 K CB 1.718 34.186 32.500 -0.053 0.000 1.226 62 K HN 0.430 nan 8.250 nan 0.000 0.437 63 c N 1.510 120.099 118.600 -0.019 0.000 2.264 63 c HA 0.329 4.899 4.570 0.000 0.000 0.324 63 c C 0.174 174.426 174.090 0.271 0.000 1.267 63 c CA -0.631 55.731 56.329 0.054 0.000 1.618 63 c CB -0.234 42.194 42.510 -0.136 0.000 2.278 63 c HN 0.702 nan 8.230 nan 0.000 0.499 64 E N 1.150 121.558 120.200 0.346 0.000 2.175 64 E HA 0.236 4.586 4.350 0.000 0.000 0.278 64 E C -0.950 175.964 176.600 0.523 0.000 0.969 64 E CA -0.529 56.139 56.400 0.446 0.000 0.796 64 E CB 0.941 30.891 29.700 0.418 0.000 1.104 64 E HN 0.646 nan 8.360 nan 0.000 0.395 65 Y N 4.177 124.628 120.300 0.252 0.000 2.805 65 Y HA -0.113 4.437 4.550 0.000 0.000 0.331 65 Y C -0.183 175.763 175.900 0.078 0.000 1.241 65 Y CA 0.094 58.038 58.100 -0.260 0.000 1.546 65 Y CB 0.015 38.350 38.460 -0.209 0.000 1.248 65 Y HN 0.432 nan 8.280 nan 0.000 0.559 66 F N 7.315 126.973 119.950 -0.487 0.000 2.623 66 F HA 0.069 4.596 4.527 0.000 0.000 0.383 66 F C -0.198 175.581 175.800 -0.035 0.000 1.077 66 F CA -0.031 57.892 58.000 -0.128 0.000 1.268 66 F CB 0.110 38.935 39.000 -0.291 0.000 1.053 66 F HN 0.567 nan 8.300 nan 0.000 0.571 67 N N 5.857 124.310 118.700 -0.413 0.000 2.573 67 N HA 0.112 4.852 4.740 0.000 0.000 0.262 67 N C 0.412 175.375 175.510 -0.912 0.000 1.029 67 N CA -0.484 52.195 53.050 -0.618 0.000 0.882 67 N CB 1.135 39.425 38.487 -0.328 0.000 1.204 67 N HN 0.785 nan 8.380 nan 0.000 0.519 68 K N 2.156 121.793 120.400 -1.273 0.000 2.362 68 K HA -0.096 4.225 4.320 0.000 0.000 0.200 68 K C 0.372 176.633 176.600 -0.565 0.000 1.046 68 K CA 1.227 56.971 56.287 -0.904 0.000 0.952 68 K CB -0.123 31.934 32.500 -0.738 0.000 0.753 68 K HN 0.421 nan 8.250 nan 0.000 0.466 69 Y N 2.042 122.192 120.300 -0.250 0.000 2.517 69 Y HA 0.132 4.682 4.550 0.000 0.000 0.281 69 Y C 0.708 176.534 175.900 -0.124 0.000 1.125 69 Y CA -0.286 57.728 58.100 -0.143 0.000 1.283 69 Y CB 0.249 38.633 38.460 -0.126 0.000 1.042 69 Y HN -0.086 nan 8.280 nan 0.000 0.547 70 S N 0.565 116.236 115.700 -0.049 0.000 2.546 70 S HA 0.163 4.633 4.470 0.000 0.000 0.290 70 S C 0.227 174.812 174.600 -0.025 0.000 1.290 70 S CA -0.204 57.949 58.200 -0.078 0.000 1.069 70 S CB 0.794 63.865 63.200 -0.215 0.000 0.846 70 S HN 0.202 nan 8.310 nan 0.000 0.495 71 S N 2.160 117.843 115.700 -0.028 0.000 2.750 71 S HA 0.366 4.837 4.470 0.000 0.000 0.276 71 S C -0.603 173.987 174.600 -0.016 0.000 1.165 71 S CA -0.704 57.500 58.200 0.007 0.000 1.047 71 S CB 0.119 63.340 63.200 0.034 0.000 1.056 71 S HN 0.805 nan 8.310 nan 0.000 0.481 72 c N 6.961 125.534 118.600 -0.046 0.000 2.452 72 c HA 0.643 5.213 4.570 0.000 0.000 0.379 72 c C -1.706 172.520 174.090 0.228 0.000 1.275 72 c CA -1.115 55.135 56.329 -0.132 0.000 2.056 72 c CB 0.471 42.477 42.510 -0.841 0.000 2.506 72 c HN 0.669 nan 8.230 nan 0.000 0.560 73 P HA 0.164 nan 4.420 nan 0.000 0.276 73 P C -0.760 176.862 177.300 0.537 0.000 1.252 73 P CA -0.088 63.220 63.100 0.347 0.000 0.802 73 P CB 0.577 32.414 31.700 0.229 0.000 1.035 74 E N 3.027 123.476 120.200 0.415 0.000 2.415 74 E HA 0.091 4.441 4.350 0.000 0.000 0.260 74 E C -1.851 174.862 176.600 0.188 0.000 1.016 74 E CA -1.674 54.946 56.400 0.366 0.000 0.924 74 E CB -0.398 29.473 29.700 0.285 0.000 0.961 74 E HN 0.260 nan 8.360 nan 0.000 0.459 75 P HA 0.151 nan 4.420 nan 0.000 0.276 75 P C -0.656 176.672 177.300 0.045 0.000 1.230 75 P CA 0.091 63.096 63.100 -0.159 0.000 0.776 75 P CB 0.698 31.968 31.700 -0.717 0.000 0.888 76 I N 2.516 123.050 120.570 -0.061 0.000 2.465 76 I HA 0.321 4.491 4.170 0.000 0.000 0.291 76 I C -0.400 175.548 176.117 -0.280 0.000 1.014 76 I CA -1.157 60.095 61.300 -0.080 0.000 1.093 76 I CB 2.511 40.497 38.000 -0.024 0.000 1.267 76 I HN 0.014 nan 8.210 nan 0.000 0.431 77 V N 7.264 126.945 119.914 -0.389 0.000 2.409 77 V HA 0.317 4.437 4.120 0.000 0.000 0.290 77 V C -2.330 173.592 176.094 -0.286 0.000 1.017 77 V CA -1.770 60.248 62.300 -0.471 0.000 0.841 77 V CB 1.625 32.926 31.823 -0.869 0.000 1.003 77 V HN 0.562 nan 8.190 nan 0.000 0.426 78 P HA 0.240 nan 4.420 nan 0.000 0.264 78 P C 1.008 178.105 177.300 -0.339 0.000 1.193 78 P CA 1.242 64.220 63.100 -0.203 0.000 0.763 78 P CB 0.678 32.299 31.700 -0.132 0.000 0.810 79 G N 1.847 110.360 108.800 -0.478 0.000 2.162 79 G HA2 -0.104 3.856 3.960 0.000 0.000 0.260 79 G HA3 -0.104 3.856 3.960 0.000 0.000 0.260 79 G C 0.453 175.011 174.900 -0.570 0.000 0.976 79 G CA -0.160 44.324 45.100 -1.026 0.000 0.655 79 G HN 0.926 nan 8.290 nan 0.000 0.533 80 G N -1.041 107.604 108.800 -0.258 0.000 2.730 80 G HA2 0.930 4.890 3.960 0.000 0.000 0.289 80 G HA3 0.930 4.890 3.960 0.000 0.000 0.289 80 G C -0.891 174.109 174.900 0.167 0.000 1.341 80 G CA -0.470 44.596 45.100 -0.056 0.000 0.932 80 G HN 1.388 nan 8.290 nan 0.000 0.481 81 Y N -1.707 118.651 120.300 0.096 0.000 2.571 81 Y HA 0.719 5.269 4.550 0.000 0.000 0.341 81 Y C -0.254 175.738 175.900 0.153 0.000 1.076 81 Y CA -1.499 56.676 58.100 0.125 0.000 1.029 81 Y CB 1.703 40.178 38.460 0.025 0.000 1.308 81 Y HN 0.582 nan 8.280 nan 0.000 0.461 82 K N 1.688 122.066 120.400 -0.037 0.000 2.350 82 K HA 0.308 4.628 4.320 0.000 0.000 0.279 82 K C -0.620 175.798 176.600 -0.303 0.000 1.027 82 K CA -0.145 55.857 56.287 -0.476 0.000 0.969 82 K CB 0.676 32.891 32.500 -0.475 0.000 0.954 82 K HN 0.835 nan 8.250 nan 0.000 0.474 83 I N 3.125 123.461 120.570 -0.390 0.000 3.445 83 I HA 0.128 4.298 4.170 0.000 0.000 0.288 83 I C 0.318 176.326 176.117 -0.180 0.000 1.198 83 I CA 0.473 61.637 61.300 -0.226 0.000 1.417 83 I CB 0.228 38.088 38.000 -0.233 0.000 1.205 83 I HN 0.567 nan 8.210 nan 0.000 0.448 84 R N -0.482 119.865 120.500 -0.255 0.000 2.837 84 R HA 0.675 5.015 4.340 0.000 0.000 0.271 84 R C -0.777 175.400 176.300 -0.204 0.000 0.993 84 R CA -0.529 55.462 56.100 -0.182 0.000 0.931 84 R CB 2.037 32.242 30.300 -0.159 0.000 1.206 84 R HN 0.122 nan 8.270 nan 0.000 0.474 85 G N 0.418 109.172 108.800 -0.077 0.000 2.906 85 G HA2 0.016 3.976 3.960 0.000 0.000 0.686 85 G HA3 0.016 3.976 3.960 0.000 0.000 0.686 85 G C -1.194 173.799 174.900 0.154 0.000 1.170 85 G CA -0.553 44.584 45.100 0.063 0.000 0.775 85 G HN 0.481 nan 8.290 nan 0.000 0.630 86 S N 0.137 115.933 115.700 0.160 0.000 2.540 86 S HA 0.811 5.281 4.470 0.000 0.000 0.275 86 S C 0.410 174.710 174.600 -0.500 0.000 1.123 86 S CA 0.228 58.382 58.200 -0.077 0.000 0.907 86 S CB 1.846 65.009 63.200 -0.063 0.000 1.081 86 S HN 1.169 nan 8.310 nan 0.000 0.476 87 T N 4.981 119.165 114.554 -0.617 0.000 2.926 87 T HA 0.375 4.725 4.350 0.000 0.000 0.307 87 T C -2.097 172.392 174.700 -0.352 0.000 1.059 87 T CA -0.477 61.191 62.100 -0.721 0.000 1.122 87 T CB 0.317 68.967 68.868 -0.364 0.000 0.972 87 T HN 0.546 nan 8.240 nan 0.000 0.545 88 P HA 0.289 nan 4.420 nan 0.000 0.281 88 P C -1.469 175.653 177.300 -0.295 0.000 1.249 88 P CA -0.556 62.379 63.100 -0.274 0.000 0.810 88 P CB 0.592 32.236 31.700 -0.094 0.000 1.008 89 Y N 1.139 121.497 120.300 0.097 0.000 2.404 89 Y HA 0.379 4.929 4.550 0.000 0.000 0.344 89 Y C 1.368 177.289 175.900 0.034 0.000 0.970 89 Y CA -0.558 57.605 58.100 0.105 0.000 1.180 89 Y CB 1.108 39.695 38.460 0.212 0.000 1.138 89 Y HN 0.204 nan 8.280 nan 0.000 0.510 90 R N -0.002 120.610 120.500 0.185 0.000 2.700 90 R HA 0.274 4.614 4.340 0.000 0.000 0.253 90 R C -0.545 175.881 176.300 0.212 0.000 1.091 90 R CA -1.212 54.984 56.100 0.160 0.000 1.104 90 R CB 0.329 30.726 30.300 0.160 0.000 1.202 90 R HN 0.527 nan 8.270 nan 0.000 0.532 91 H N 0.238 119.382 119.070 0.123 0.000 3.167 91 H HA 0.036 4.592 4.556 0.000 0.000 0.306 91 H C 1.103 176.536 175.328 0.176 0.000 0.965 91 H CA 1.576 57.710 56.048 0.143 0.000 1.408 91 H CB -0.064 29.835 29.762 0.228 0.000 1.406 91 H HN 0.727 nan 8.280 nan 0.000 0.576 92 G N 4.250 113.206 108.800 0.261 0.000 2.253 92 G HA2 -0.264 3.696 3.960 0.000 0.000 0.251 92 G HA3 -0.264 3.696 3.960 0.000 0.000 0.251 92 G C 0.222 175.312 174.900 0.317 0.000 0.998 92 G CA 0.242 45.453 45.100 0.186 0.000 0.621 92 G HN 0.684 nan 8.290 nan 0.000 0.524 93 D N 1.048 121.600 120.400 0.252 0.000 2.382 93 D HA 0.550 5.190 4.640 0.000 0.000 0.240 93 D C 0.882 177.306 176.300 0.206 0.000 1.146 93 D CA 1.051 55.197 54.000 0.244 0.000 0.897 93 D CB 1.427 42.404 40.800 0.296 0.000 1.197 93 D HN 0.728 nan 8.370 nan 0.000 0.432 94 S N -0.885 114.841 115.700 0.043 0.000 2.667 94 S HA 0.812 5.282 4.470 0.000 0.000 0.292 94 S C -0.613 173.836 174.600 -0.252 0.000 1.126 94 S CA -0.824 57.201 58.200 -0.290 0.000 0.881 94 S CB 1.616 64.148 63.200 -1.113 0.000 1.132 94 S HN 0.413 nan 8.310 nan 0.000 0.492 95 V N -1.956 117.656 119.914 -0.503 0.000 3.049 95 V HA 0.916 5.036 4.120 0.000 0.000 0.309 95 V C -0.852 174.872 176.094 -0.617 0.000 1.148 95 V CA -0.534 61.416 62.300 -0.584 0.000 0.990 95 V CB 1.368 32.642 31.823 -0.916 0.000 1.039 95 V HN 1.018 nan 8.190 nan 0.000 0.430 96 T N 3.094 117.295 114.554 -0.588 0.000 2.876 96 T HA 0.806 5.156 4.350 0.000 0.000 0.289 96 T C -1.090 173.257 174.700 -0.588 0.000 1.014 96 T CA -0.053 61.776 62.100 -0.451 0.000 0.986 96 T CB 1.447 70.145 68.868 -0.283 0.000 1.021 96 T HN 0.579 nan 8.240 nan 0.000 0.458 97 F N 0.820 120.588 119.950 -0.302 0.000 2.594 97 F HA 0.833 5.360 4.527 0.000 0.000 0.335 97 F C 0.321 175.905 175.800 -0.361 0.000 1.058 97 F CA -0.879 56.915 58.000 -0.345 0.000 0.981 97 F CB 1.690 40.504 39.000 -0.310 0.000 1.289 97 F HN 0.687 nan 8.300 nan 0.000 0.490 98 A N 0.115 122.763 122.820 -0.286 0.000 2.539 98 A HA 0.682 5.002 4.320 0.000 0.000 0.296 98 A C -1.580 175.843 177.584 -0.268 0.000 1.073 98 A CA -0.661 51.165 52.037 -0.352 0.000 0.700 98 A CB 0.765 19.423 19.000 -0.571 0.000 1.296 98 A HN 0.789 nan 8.150 nan 0.000 0.405 99 c N 1.533 120.109 118.600 -0.040 0.000 2.466 99 c HA 0.462 5.032 4.570 0.000 0.000 0.379 99 c C 0.995 175.248 174.090 0.271 0.000 1.251 99 c CA -0.485 55.886 56.329 0.070 0.000 2.263 99 c CB 0.386 42.950 42.510 0.089 0.000 2.511 99 c HN 0.899 nan 8.230 nan 0.000 0.573 100 K N 0.810 121.357 120.400 0.244 0.000 2.132 100 K HA 0.205 4.525 4.320 0.000 0.000 0.240 100 K C 0.351 177.158 176.600 0.345 0.000 1.036 100 K CA -0.059 56.386 56.287 0.264 0.000 0.888 100 K CB 0.185 32.744 32.500 0.099 0.000 1.071 100 K HN 0.640 nan 8.250 nan 0.000 0.502 101 T N 2.923 117.623 114.554 0.243 0.000 2.866 101 T HA -0.054 4.296 4.350 0.000 0.000 0.293 101 T C 0.329 175.164 174.700 0.225 0.000 1.005 101 T CA 0.410 62.624 62.100 0.190 0.000 1.162 101 T CB -0.174 68.764 68.868 0.118 0.000 0.968 101 T HN 0.663 nan 8.240 nan 0.000 0.530 102 N N -0.009 118.715 118.700 0.039 0.000 2.979 102 N HA -0.153 4.587 4.740 0.000 0.000 0.234 102 N C -0.787 174.407 175.510 -0.526 0.000 0.938 102 N CA 0.932 53.819 53.050 -0.271 0.000 0.961 102 N CB -1.488 36.856 38.487 -0.239 0.000 1.089 102 N HN 0.536 nan 8.380 nan 0.000 0.576 103 F N 0.680 120.591 119.950 -0.065 0.000 2.561 103 F HA 0.594 5.121 4.527 0.000 0.000 0.321 103 F C 0.858 176.624 175.800 -0.057 0.000 1.065 103 F CA -0.883 57.080 58.000 -0.063 0.000 0.934 103 F CB 1.738 40.726 39.000 -0.020 0.000 1.215 103 F HN -0.044 nan 8.300 nan 0.000 0.471 104 S N 2.779 118.546 115.700 0.111 0.000 2.503 104 S HA 0.670 5.140 4.470 0.000 0.000 0.301 104 S C -0.727 173.906 174.600 0.056 0.000 1.087 104 S CA -0.869 57.360 58.200 0.048 0.000 1.042 104 S CB 1.533 64.729 63.200 -0.008 0.000 1.043 104 S HN 0.792 nan 8.310 nan 0.000 0.489 105 M N 3.803 123.420 119.600 0.029 0.000 2.216 105 M HA 0.350 4.830 4.480 0.000 0.000 0.356 105 M C -0.669 175.630 176.300 -0.002 0.000 1.205 105 M CA -0.255 55.047 55.300 0.005 0.000 1.122 105 M CB 0.639 33.233 32.600 -0.011 0.000 1.571 105 M HN 0.876 nan 8.290 nan 0.000 0.464 106 N N 3.903 122.596 118.700 -0.011 0.000 2.443 106 N HA 0.644 5.384 4.740 0.000 0.000 0.269 106 N C -0.743 174.758 175.510 -0.016 0.000 0.985 106 N CA 0.647 53.691 53.050 -0.009 0.000 0.921 106 N CB 1.437 39.921 38.487 -0.006 0.000 1.195 106 N HN 1.014 nan 8.380 nan 0.000 0.492 107 G N 2.833 111.630 108.800 -0.005 0.000 2.434 107 G HA2 -0.183 3.777 3.960 0.000 0.000 0.671 107 G HA3 -0.183 3.777 3.960 0.000 0.000 0.671 107 G C -1.406 173.501 174.900 0.012 0.000 1.280 107 G CA -1.082 44.020 45.100 0.002 0.000 0.975 107 G HN 0.667 nan 8.290 nan 0.000 0.510 108 N N 0.673 119.392 118.700 0.032 0.000 2.514 108 N HA 0.405 5.145 4.740 0.000 0.000 0.277 108 N C 1.488 177.019 175.510 0.035 0.000 1.126 108 N CA 0.037 53.120 53.050 0.056 0.000 0.978 108 N CB 1.273 39.828 38.487 0.113 0.000 1.106 108 N HN 0.792 nan 8.380 nan 0.000 0.461 109 K N -0.525 119.892 120.400 0.028 0.000 2.432 109 K HA 0.109 4.429 4.320 0.000 0.000 0.196 109 K C -0.291 176.299 176.600 -0.016 0.000 1.038 109 K CA 0.491 56.783 56.287 0.008 0.000 0.986 109 K CB 0.272 32.766 32.500 -0.010 0.000 0.782 109 K HN 0.228 nan 8.250 nan 0.000 0.485 110 S N 1.046 116.726 115.700 -0.034 0.000 2.500 110 S HA 0.479 4.949 4.470 0.000 0.000 0.301 110 S C -0.687 173.771 174.600 -0.236 0.000 1.092 110 S CA -0.871 57.189 58.200 -0.233 0.000 1.030 110 S CB 2.108 65.117 63.200 -0.318 0.000 1.031 110 S HN 0.220 nan 8.310 nan 0.000 0.483 111 V N -0.457 119.211 119.914 -0.411 0.000 3.074 111 V HA 0.723 4.843 4.120 0.000 0.000 0.314 111 V C -1.262 174.729 176.094 -0.173 0.000 1.117 111 V CA -0.936 61.330 62.300 -0.057 0.000 1.014 111 V CB 1.674 33.584 31.823 0.144 0.000 1.057 111 V HN 0.889 nan 8.190 nan 0.000 0.438 112 W N 0.161 121.693 121.300 0.386 0.000 2.761 112 W HA 0.519 5.179 4.660 0.000 0.000 0.340 112 W C -0.417 176.204 176.519 0.171 0.000 1.072 112 W CA -0.854 56.685 57.345 0.324 0.000 1.215 112 W CB 2.118 31.676 29.460 0.162 0.000 1.420 112 W HN 0.942 nan 8.180 nan 0.000 0.519 113 c N 4.432 123.045 118.600 0.022 0.000 2.540 113 c HA 0.259 4.829 4.570 0.000 0.000 0.377 113 c C 0.442 174.525 174.090 -0.012 0.000 1.274 113 c CA 0.110 56.162 56.329 -0.462 0.000 1.718 113 c CB -1.071 41.125 42.510 -0.524 0.000 2.391 113 c HN 0.599 nan 8.230 nan 0.000 0.565 114 Q N 4.058 123.822 119.800 -0.060 0.000 2.317 114 Q HA 0.406 4.746 4.340 0.000 0.000 0.229 114 Q C 1.280 177.196 176.000 -0.140 0.000 0.984 114 Q CA 0.033 55.870 55.803 0.056 0.000 0.911 114 Q CB 0.935 29.700 28.738 0.046 0.000 1.217 114 Q HN 0.851 nan 8.270 nan 0.000 0.501 115 A N 1.828 124.470 122.820 -0.295 0.000 1.940 115 A HA -0.236 4.084 4.320 0.000 0.000 0.219 115 A C 1.345 178.780 177.584 -0.249 0.000 1.176 115 A CA 2.078 53.792 52.037 -0.539 0.000 0.631 115 A CB -0.747 18.021 19.000 -0.386 0.000 0.814 115 A HN 0.864 nan 8.150 nan 0.000 0.446 116 N N -1.049 117.567 118.700 -0.139 0.000 2.421 116 N HA -0.006 4.735 4.740 0.000 0.000 0.201 116 N C 0.037 175.487 175.510 -0.099 0.000 1.198 116 N CA 0.621 53.615 53.050 -0.094 0.000 0.838 116 N CB -0.473 37.984 38.487 -0.049 0.000 1.011 116 N HN 0.383 nan 8.380 nan 0.000 0.463 117 N N -1.488 117.124 118.700 -0.147 0.000 2.936 117 N HA -0.187 4.553 4.740 0.000 0.000 0.236 117 N C -0.783 174.599 175.510 -0.215 0.000 0.930 117 N CA 1.057 54.002 53.050 -0.175 0.000 0.966 117 N CB -1.372 37.056 38.487 -0.099 0.000 1.090 117 N HN 0.485 nan 8.380 nan 0.000 0.592 118 M N -0.556 118.954 119.600 -0.151 0.000 2.288 118 M HA 0.272 4.752 4.480 0.000 0.000 0.334 118 M C 0.271 176.486 176.300 -0.142 0.000 1.150 118 M CA -0.339 54.909 55.300 -0.087 0.000 1.118 118 M CB 0.694 33.299 32.600 0.007 0.000 1.501 118 M HN 0.049 nan 8.290 nan 0.000 0.462 119 W N 0.838 122.166 121.300 0.046 0.000 2.251 119 W HA 0.468 5.128 4.660 0.000 0.000 0.329 119 W C 1.046 177.619 176.519 0.090 0.000 1.234 119 W CA 0.565 57.941 57.345 0.052 0.000 1.228 119 W CB 0.407 29.874 29.460 0.012 0.000 1.135 119 W HN 0.891 nan 8.180 nan 0.000 0.576 120 G N 3.064 112.184 108.800 0.534 0.000 2.834 120 G HA2 -0.285 3.676 3.960 0.000 0.000 0.931 120 G HA3 -0.285 3.676 3.960 0.000 0.000 0.931 120 G C -1.935 173.155 174.900 0.316 0.000 1.388 120 G CA -0.284 45.102 45.100 0.476 0.000 0.964 120 G HN 0.427 nan 8.290 nan 0.000 0.545 121 P HA 0.081 nan 4.420 nan 0.000 0.218 121 P C 1.346 178.723 177.300 0.128 0.000 1.152 121 P CA 1.555 64.746 63.100 0.151 0.000 0.826 121 P CB 0.114 31.865 31.700 0.085 0.000 0.790 122 T N -0.333 114.312 114.554 0.152 0.000 2.852 122 T HA 0.321 4.671 4.350 0.000 0.000 0.281 122 T C 0.519 175.283 174.700 0.106 0.000 0.993 122 T CA -0.683 61.481 62.100 0.107 0.000 0.933 122 T CB 0.581 69.507 68.868 0.097 0.000 1.187 122 T HN -0.162 nan 8.240 nan 0.000 0.559 123 R N 0.135 120.677 120.500 0.069 0.000 2.615 123 R HA 0.375 4.715 4.340 0.000 0.000 0.270 123 R C 0.130 176.451 176.300 0.034 0.000 1.081 123 R CA -0.602 55.531 56.100 0.054 0.000 1.154 123 R CB 0.291 30.606 30.300 0.026 0.000 1.063 123 R HN 0.447 nan 8.270 nan 0.000 0.519 124 L N 3.502 124.729 121.223 0.007 0.000 2.516 124 L HA 0.018 4.358 4.340 0.000 0.000 0.288 124 L C -1.522 175.279 176.870 -0.116 0.000 1.246 124 L CA -1.031 53.760 54.840 -0.082 0.000 0.844 124 L CB 0.133 42.088 42.059 -0.172 0.000 1.106 124 L HN 0.392 nan 8.230 nan 0.000 0.509 125 P HA 0.056 nan 4.420 nan 0.000 0.272 125 P C -0.723 176.462 177.300 -0.193 0.000 1.230 125 P CA -0.295 62.719 63.100 -0.142 0.000 0.788 125 P CB 1.092 32.711 31.700 -0.136 0.000 0.949 126 T N 0.493 114.971 114.554 -0.126 0.000 2.887 126 T HA 0.423 4.773 4.350 0.000 0.000 0.288 126 T C -1.131 173.519 174.700 -0.083 0.000 1.021 126 T CA -0.360 61.670 62.100 -0.117 0.000 1.000 126 T CB 0.277 69.107 68.868 -0.064 0.000 1.034 126 T HN 0.369 nan 8.240 nan 0.000 0.467 127 c N 3.965 122.515 118.600 -0.083 0.000 2.293 127 c HA 0.714 5.284 4.570 0.000 0.000 0.323 127 c C 0.211 174.388 174.090 0.145 0.000 1.240 127 c CA -0.989 55.336 56.329 -0.006 0.000 1.497 127 c CB -0.075 42.353 42.510 -0.137 0.000 2.171 127 c HN 0.728 nan 8.230 nan 0.000 0.465 128 V N 4.282 124.308 119.914 0.186 0.000 2.612 128 V HA 0.606 4.726 4.120 0.000 0.000 0.301 128 V C 0.468 176.662 176.094 0.167 0.000 1.046 128 V CA 0.069 62.483 62.300 0.189 0.000 0.946 128 V CB 2.127 33.990 31.823 0.067 0.000 1.003 128 V HN 0.912 nan 8.190 nan 0.000 0.459 129 S N 3.951 119.672 115.700 0.034 0.000 2.549 129 S HA 0.067 4.537 4.470 0.000 0.000 0.286 129 S C 1.017 175.417 174.600 -0.333 0.000 1.314 129 S CA 0.115 58.106 58.200 -0.348 0.000 1.062 129 S CB 1.231 64.292 63.200 -0.232 0.000 0.865 129 S HN 0.724 nan 8.310 nan 0.000 0.498 130 V N 5.479 125.045 119.914 -0.581 0.000 2.594 130 V HA -0.057 4.063 4.120 0.000 0.000 0.253 130 V C 0.594 176.345 176.094 -0.571 0.000 1.069 130 V CA 1.183 63.137 62.300 -0.576 0.000 1.082 130 V CB -0.790 30.579 31.823 -0.758 0.000 0.680 130 V HN 0.789 nan 8.190 nan 0.000 0.469 131 F N 1.990 121.858 119.950 -0.137 0.000 2.438 131 F HA 0.230 4.757 4.527 0.000 0.000 0.360 131 F C -0.428 175.332 175.800 -0.067 0.000 1.118 131 F CA -2.053 55.891 58.000 -0.094 0.000 1.164 131 F CB 0.213 39.152 39.000 -0.101 0.000 1.131 131 F HN 0.040 nan 8.300 nan 0.000 0.527 132 P HA -0.251 nan 4.420 nan 0.000 0.215 132 P C 1.214 178.544 177.300 0.051 0.000 1.163 132 P CA 1.692 64.817 63.100 0.042 0.000 0.894 132 P CB 0.218 31.939 31.700 0.035 0.000 0.791 133 L N -1.631 119.631 121.223 0.065 0.000 2.675 133 L HA 0.079 4.419 4.340 0.000 0.000 0.239 133 L C 1.159 178.061 176.870 0.053 0.000 1.151 133 L CA 0.612 55.478 54.840 0.045 0.000 0.905 133 L CB -0.539 41.538 42.059 0.029 0.000 1.057 133 L HN 0.060 nan 8.230 nan 0.000 0.435 134 E N 0.000 120.240 120.200 0.067 0.000 2.725 134 E HA 0.000 4.350 4.350 0.000 0.000 0.291 134 E CA 0.000 56.450 56.400 0.083 0.000 0.976 134 E CB 0.000 29.737 29.700 0.061 0.000 0.812 134 E HN 0.000 nan 8.360 nan 0.000 0.440