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 1t75_1_E DATA FIRST_RESID 2 DATA SEQUENCE KDIDTLISNN ALWSKMLVEE DPGFFEKLAQ AQKPRFLWIG CSDSRVPAER DATA SEQUENCE LTGLEPGELF VHRNVANLVI HTDLNCLSVV QYAVDVLEVE HIIICGHYGC DATA SEQUENCE GGVQAAVENP ELGLINNWLL HIRDIWFKHS SLLGEMPQER RLDTLCELNV DATA SEQUENCE MEQVYNLGHS TIMQSAWKRG QKVTIHGWAY GIHDGLLRDL DVTATNRETL DATA SEQUENCE EQRYRHGISN LKLK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.592 176.600 -0.014 0.000 0.988 2 K CA 0.000 56.279 56.287 -0.014 0.000 0.838 2 K CB 0.000 32.488 32.500 -0.020 0.000 1.064 3 D N 0.182 120.574 120.400 -0.014 0.000 2.523 3 D HA 0.389 5.029 4.640 0.000 0.000 0.236 3 D C 0.835 177.126 176.300 -0.015 0.000 1.094 3 D CA -0.648 53.345 54.000 -0.013 0.000 0.942 3 D CB 1.532 42.326 40.800 -0.009 0.000 1.447 3 D HN 0.301 nan 8.370 nan 0.000 0.479 4 I N 0.680 121.242 120.570 -0.014 0.000 2.315 4 I HA -0.167 4.003 4.170 0.000 0.000 0.248 4 I C 1.229 177.339 176.117 -0.012 0.000 1.117 4 I CA 1.298 62.590 61.300 -0.014 0.000 1.404 4 I CB -0.372 37.621 38.000 -0.013 0.000 1.071 4 I HN 0.408 nan 8.210 nan 0.000 0.419 5 D N 0.599 120.994 120.400 -0.008 0.000 2.149 5 D HA -0.150 4.490 4.640 0.000 0.000 0.198 5 D C 2.052 178.349 176.300 -0.005 0.000 0.990 5 D CA 1.523 55.520 54.000 -0.005 0.000 0.839 5 D CB -0.095 40.703 40.800 -0.003 0.000 0.948 5 D HN 0.257 nan 8.370 nan 0.000 0.460 6 T N 0.215 114.764 114.554 -0.008 0.000 2.995 6 T HA 0.031 4.381 4.350 0.000 0.000 0.269 6 T C 2.037 176.728 174.700 -0.016 0.000 1.091 6 T CA 0.271 62.366 62.100 -0.009 0.000 1.128 6 T CB 0.088 68.949 68.868 -0.011 0.000 0.891 6 T HN 0.155 nan 8.240 nan 0.000 0.492 7 L N 0.338 121.548 121.223 -0.022 0.000 2.095 7 L HA 0.051 4.391 4.340 0.000 0.000 0.204 7 L C 2.408 179.264 176.870 -0.024 0.000 1.080 7 L CA 0.824 55.644 54.840 -0.034 0.000 0.759 7 L CB -0.473 41.563 42.059 -0.039 0.000 0.914 7 L HN 0.228 nan 8.230 nan 0.000 0.439 8 I N 0.211 120.776 120.570 -0.010 0.000 2.315 8 I HA -0.219 3.952 4.170 0.000 0.000 0.248 8 I C 2.804 178.933 176.117 0.019 0.000 1.117 8 I CA 1.794 63.096 61.300 0.005 0.000 1.404 8 I CB -0.789 37.214 38.000 0.005 0.000 1.071 8 I HN 0.357 nan 8.210 nan 0.000 0.419 9 S N 0.526 116.236 115.700 0.016 0.000 2.406 9 S HA -0.056 4.414 4.470 0.000 0.000 0.224 9 S C 1.784 176.408 174.600 0.039 0.000 1.030 9 S CA 0.450 58.666 58.200 0.026 0.000 0.958 9 S CB -0.355 62.856 63.200 0.017 0.000 0.811 9 S HN 0.281 nan 8.310 nan 0.000 0.489 10 N N 2.951 121.665 118.700 0.023 0.000 2.060 10 N HA -0.160 4.580 4.740 0.000 0.000 0.195 10 N C 1.697 177.248 175.510 0.068 0.000 1.028 10 N CA 1.569 54.634 53.050 0.026 0.000 0.861 10 N CB -0.940 37.532 38.487 -0.024 0.000 1.029 10 N HN 0.681 nan 8.380 nan 0.000 0.428 11 N N 0.679 119.406 118.700 0.046 0.000 2.080 11 N HA -0.113 4.627 4.740 0.000 0.000 0.189 11 N C 1.600 177.246 175.510 0.227 0.000 1.036 11 N CA 1.506 54.620 53.050 0.107 0.000 0.846 11 N CB -0.086 38.428 38.487 0.045 0.000 1.015 11 N HN 0.188 nan 8.380 nan 0.000 0.423 12 A N 1.818 124.718 122.820 0.133 0.000 1.873 12 A HA -0.170 4.150 4.320 0.000 0.000 0.218 12 A C 2.294 179.945 177.584 0.111 0.000 1.193 12 A CA 1.407 53.509 52.037 0.109 0.000 0.629 12 A CB -1.105 17.932 19.000 0.061 0.000 0.826 12 A HN 0.407 nan 8.150 nan 0.000 0.447 13 L N -1.454 119.832 121.223 0.106 0.000 1.978 13 L HA -0.222 4.118 4.340 0.000 0.000 0.218 13 L C 2.294 179.237 176.870 0.122 0.000 1.075 13 L CA 2.809 57.705 54.840 0.093 0.000 0.767 13 L CB -0.909 41.202 42.059 0.088 0.000 0.890 13 L HN 0.682 nan 8.230 nan 0.000 0.434 14 W N -0.546 120.739 121.300 -0.024 0.000 2.350 14 W HA -0.240 4.420 4.660 0.000 0.000 0.289 14 W C 2.700 179.204 176.519 -0.025 0.000 1.215 14 W CA 1.784 59.104 57.345 -0.042 0.000 1.236 14 W CB -0.406 29.019 29.460 -0.058 0.000 1.130 14 W HN 0.253 nan 8.180 nan 0.000 0.541 15 S N -0.093 115.663 115.700 0.094 0.000 2.515 15 S HA -0.071 4.399 4.470 0.000 0.000 0.231 15 S C 1.644 176.172 174.600 -0.120 0.000 0.987 15 S CA 1.354 59.517 58.200 -0.062 0.000 0.936 15 S CB -0.247 63.037 63.200 0.139 0.000 0.766 15 S HN 0.404 nan 8.310 nan 0.000 0.528 16 K N 0.200 120.542 120.400 -0.098 0.000 2.240 16 K HA 0.267 4.587 4.320 0.000 0.000 0.202 16 K C 1.722 178.252 176.600 -0.118 0.000 1.053 16 K CA 0.325 56.562 56.287 -0.084 0.000 0.973 16 K CB -0.287 32.189 32.500 -0.041 0.000 0.924 16 K HN 0.342 nan 8.250 nan 0.000 0.477 17 M N 1.195 120.718 119.600 -0.130 0.000 2.706 17 M HA -0.088 4.392 4.480 0.000 0.000 0.253 17 M C 1.533 177.675 176.300 -0.264 0.000 1.063 17 M CA 0.976 56.187 55.300 -0.148 0.000 1.067 17 M CB -0.151 32.389 32.600 -0.099 0.000 1.423 17 M HN 0.120 nan 8.290 nan 0.000 0.530 18 L N -1.759 119.235 121.223 -0.380 0.000 2.624 18 L HA 0.126 4.466 4.340 0.000 0.000 0.222 18 L C 1.843 178.600 176.870 -0.188 0.000 1.046 18 L CA 0.397 54.963 54.840 -0.457 0.000 0.872 18 L CB -0.001 41.455 42.059 -1.006 0.000 1.190 18 L HN -0.085 nan 8.230 nan 0.000 0.487 19 V N 0.113 119.978 119.914 -0.082 0.000 2.453 19 V HA -0.208 3.912 4.120 0.000 0.000 0.252 19 V C 0.441 176.547 176.094 0.020 0.000 1.068 19 V CA 2.003 64.329 62.300 0.043 0.000 1.070 19 V CB -0.113 31.698 31.823 -0.021 0.000 0.664 19 V HN 0.584 nan 8.190 nan 0.000 0.461 20 E N -1.414 118.770 120.200 -0.026 0.000 3.711 20 E HA 0.258 4.608 4.350 0.000 0.000 0.267 20 E C 0.226 176.805 176.600 -0.035 0.000 1.198 20 E CA 0.080 56.469 56.400 -0.018 0.000 1.150 20 E CB 0.725 30.418 29.700 -0.012 0.000 1.297 20 E HN 0.496 nan 8.360 nan 0.000 0.399 21 E N 0.035 120.203 120.200 -0.053 0.000 2.629 21 E HA -0.024 4.326 4.350 0.000 0.000 0.196 21 E C -0.404 176.163 176.600 -0.054 0.000 0.977 21 E CA 0.216 56.583 56.400 -0.054 0.000 1.663 21 E CB 0.630 30.288 29.700 -0.070 0.000 2.258 21 E HN 0.068 nan 8.360 nan 0.000 1.079 22 D N 1.445 121.799 120.400 -0.077 0.000 2.863 22 D HA 0.133 4.773 4.640 0.000 0.000 0.323 22 D C -1.755 174.539 176.300 -0.010 0.000 1.286 22 D CA -2.078 51.897 54.000 -0.042 0.000 0.921 22 D CB 0.956 41.721 40.800 -0.058 0.000 1.024 22 D HN -0.031 nan 8.370 nan 0.000 0.505 23 P HA -0.035 nan 4.420 nan 0.000 0.219 23 P C 1.105 178.449 177.300 0.074 0.000 1.146 23 P CA 0.633 63.757 63.100 0.039 0.000 0.808 23 P CB 0.140 31.857 31.700 0.028 0.000 0.779 24 G N -1.729 107.106 108.800 0.058 0.000 3.530 24 G HA2 0.080 4.041 3.960 0.000 0.000 0.269 24 G HA3 0.080 4.041 3.960 0.000 0.000 0.269 24 G C 0.375 175.302 174.900 0.045 0.000 1.314 24 G CA -0.330 44.799 45.100 0.048 0.000 1.441 24 G HN 0.158 nan 8.290 nan 0.000 0.595 25 F N -0.571 119.303 119.950 -0.127 0.000 2.479 25 F HA 0.340 4.867 4.527 0.000 0.000 0.280 25 F C 1.820 177.462 175.800 -0.263 0.000 0.982 25 F CA 0.284 58.130 58.000 -0.257 0.000 1.276 25 F CB 0.352 39.077 39.000 -0.458 0.000 1.137 25 F HN 0.170 nan 8.300 nan 0.000 0.660 26 F N 0.991 121.083 119.950 0.238 0.000 2.661 26 F HA -0.015 4.512 4.527 0.000 0.000 0.298 26 F C 2.117 177.947 175.800 0.050 0.000 1.137 26 F CA 0.572 58.654 58.000 0.136 0.000 1.454 26 F CB -0.295 38.774 39.000 0.115 0.000 1.103 26 F HN 0.031 nan 8.300 nan 0.000 0.577 27 E N 0.599 120.901 120.200 0.169 0.000 2.047 27 E HA -0.205 4.145 4.350 0.000 0.000 0.191 27 E C 2.110 178.731 176.600 0.035 0.000 0.987 27 E CA 0.938 57.391 56.400 0.088 0.000 0.799 27 E CB -0.156 29.578 29.700 0.057 0.000 0.752 27 E HN 0.376 nan 8.360 nan 0.000 0.449 28 K N 0.769 121.152 120.400 -0.029 0.000 1.985 28 K HA -0.109 4.211 4.320 0.000 0.000 0.210 28 K C 2.276 178.843 176.600 -0.054 0.000 1.047 28 K CA 0.945 57.186 56.287 -0.076 0.000 0.932 28 K CB -0.193 32.201 32.500 -0.177 0.000 0.716 28 K HN 0.089 nan 8.250 nan 0.000 0.439 29 L N 0.359 121.542 121.223 -0.067 0.000 2.275 29 L HA -0.131 4.209 4.340 0.000 0.000 0.215 29 L C 2.384 179.302 176.870 0.080 0.000 1.119 29 L CA 0.535 55.377 54.840 0.004 0.000 0.790 29 L CB -0.352 41.731 42.059 0.039 0.000 0.919 29 L HN 0.245 nan 8.230 nan 0.000 0.443 30 A N -0.408 122.472 122.820 0.101 0.000 1.865 30 A HA -0.209 4.111 4.320 0.000 0.000 0.217 30 A C 1.286 178.905 177.584 0.058 0.000 1.191 30 A CA 0.941 53.033 52.037 0.092 0.000 0.623 30 A CB -0.498 18.554 19.000 0.086 0.000 0.826 30 A HN 0.444 nan 8.150 nan 0.000 0.444 31 Q N 0.276 120.100 119.800 0.040 0.000 2.283 31 Q HA 0.314 4.654 4.340 0.000 0.000 0.269 31 Q C 0.091 176.109 176.000 0.031 0.000 1.187 31 Q CA -0.044 55.776 55.803 0.028 0.000 0.922 31 Q CB 0.132 28.880 28.738 0.016 0.000 1.323 31 Q HN 0.478 nan 8.270 nan 0.000 0.432 32 A N 4.221 127.063 122.820 0.038 0.000 3.046 32 A HA -0.031 4.289 4.320 0.000 0.000 0.259 32 A C 0.301 177.906 177.584 0.035 0.000 1.843 32 A CA -0.053 52.012 52.037 0.046 0.000 1.451 32 A CB -0.213 18.819 19.000 0.055 0.000 1.025 32 A HN 0.692 nan 8.150 nan 0.000 0.625 33 Q N 1.113 120.930 119.800 0.028 0.000 2.314 33 Q HA 0.138 4.478 4.340 0.000 0.000 0.258 33 Q C -0.394 175.619 176.000 0.022 0.000 0.954 33 Q CA -0.111 55.703 55.803 0.017 0.000 0.890 33 Q CB 0.582 29.329 28.738 0.014 0.000 1.210 33 Q HN 0.563 nan 8.270 nan 0.000 0.410 34 K N 5.022 125.420 120.400 -0.003 0.000 2.451 34 K HA 0.145 4.465 4.320 0.000 0.000 0.280 34 K C -2.136 174.468 176.600 0.007 0.000 1.020 34 K CA -1.131 55.141 56.287 -0.026 0.000 1.008 34 K CB 0.156 32.609 32.500 -0.078 0.000 0.917 34 K HN 0.462 nan 8.250 nan 0.000 0.478 35 P HA 0.022 nan 4.420 nan 0.000 0.269 35 P C -0.296 177.039 177.300 0.058 0.000 1.209 35 P CA -0.009 63.159 63.100 0.112 0.000 0.776 35 P CB 0.855 32.673 31.700 0.197 0.000 0.876 36 R N 0.447 121.013 120.500 0.109 0.000 2.254 36 R HA 0.220 4.561 4.340 0.000 0.000 0.195 36 R C 0.026 176.148 176.300 -0.297 0.000 0.957 36 R CA 0.451 56.468 56.100 -0.139 0.000 1.024 36 R CB 0.081 30.244 30.300 -0.229 0.000 0.952 36 R HN 0.409 nan 8.270 nan 0.000 0.484 37 F N -0.112 119.918 119.950 0.133 0.000 2.532 37 F HA 0.360 4.887 4.527 0.000 0.000 0.321 37 F C -0.640 175.283 175.800 0.204 0.000 1.089 37 F CA -1.437 56.668 58.000 0.176 0.000 0.926 37 F CB 1.604 40.716 39.000 0.188 0.000 1.168 37 F HN -0.269 nan 8.300 nan 0.000 0.459 38 L N 3.938 125.380 121.223 0.364 0.000 2.325 38 L HA 0.490 4.830 4.340 0.000 0.000 0.281 38 L C -1.613 175.458 176.870 0.334 0.000 1.004 38 L CA -0.688 54.365 54.840 0.356 0.000 0.823 38 L CB 1.250 43.466 42.059 0.260 0.000 1.236 38 L HN 0.725 nan 8.230 nan 0.000 0.415 39 W N 8.102 129.491 121.300 0.148 0.000 2.376 39 W HA 0.506 5.166 4.660 0.000 0.000 0.312 39 W C -1.551 175.015 176.519 0.078 0.000 1.060 39 W CA -0.909 56.478 57.345 0.070 0.000 1.221 39 W CB 1.485 30.970 29.460 0.042 0.000 1.281 39 W HN 0.449 nan 8.180 nan 0.000 0.456 40 I N 6.961 127.444 120.570 -0.145 0.000 2.359 40 I HA 0.428 4.598 4.170 0.000 0.000 0.284 40 I C 0.632 176.646 176.117 -0.171 0.000 1.018 40 I CA -0.199 61.081 61.300 -0.033 0.000 1.173 40 I CB 0.933 38.939 38.000 0.011 0.000 1.326 40 I HN 0.432 nan 8.210 nan 0.000 0.462 41 G N 4.134 112.954 108.800 0.034 0.000 3.015 41 G HA2 0.441 4.401 3.960 0.000 0.000 0.281 41 G HA3 0.441 4.401 3.960 0.000 0.000 0.281 41 G C -1.398 173.529 174.900 0.045 0.000 1.386 41 G CA -0.488 44.674 45.100 0.104 0.000 0.959 41 G HN 0.554 nan 8.290 nan 0.000 0.522 42 C N -0.386 118.928 119.300 0.024 0.000 2.534 42 C HA 0.524 4.984 4.460 0.000 0.000 0.385 42 C C 2.234 177.202 174.990 -0.036 0.000 1.264 42 C CA 0.019 59.025 59.018 -0.020 0.000 2.342 42 C CB 0.812 28.508 27.740 -0.074 0.000 2.564 42 C HN 0.683 nan 8.230 nan 0.000 0.603 43 S N 1.979 117.658 115.700 -0.035 0.000 2.423 43 S HA -0.124 4.347 4.470 0.000 0.000 0.231 43 S C 1.444 176.028 174.600 -0.026 0.000 1.014 43 S CA 1.293 59.467 58.200 -0.044 0.000 0.965 43 S CB -0.282 62.883 63.200 -0.059 0.000 0.785 43 S HN 0.828 nan 8.310 nan 0.000 0.495 44 D N 1.329 121.724 120.400 -0.007 0.000 2.172 44 D HA -0.111 4.529 4.640 0.000 0.000 0.196 44 D C 0.956 177.247 176.300 -0.014 0.000 0.999 44 D CA 1.066 55.079 54.000 0.022 0.000 0.856 44 D CB -0.434 40.449 40.800 0.139 0.000 0.934 44 D HN 0.328 nan 8.370 nan 0.000 0.453 45 S N -0.046 115.617 115.700 -0.062 0.000 3.378 45 S HA -0.250 4.220 4.470 0.000 0.000 0.365 45 S C 1.218 175.841 174.600 0.037 0.000 0.951 45 S CA 0.113 58.307 58.200 -0.010 0.000 1.274 45 S CB -0.505 62.682 63.200 -0.023 0.000 0.915 45 S HN 0.197 nan 8.310 nan 0.000 0.513 46 R N 0.256 120.819 120.500 0.106 0.000 2.066 46 R HA 0.061 4.401 4.340 0.000 0.000 0.232 46 R C 0.837 177.232 176.300 0.157 0.000 1.131 46 R CA 1.416 57.625 56.100 0.181 0.000 0.955 46 R CB -0.340 30.148 30.300 0.313 0.000 0.851 46 R HN 0.454 nan 8.270 nan 0.000 0.432 47 V N 3.452 123.471 119.914 0.175 0.000 2.409 47 V HA 0.270 4.390 4.120 0.000 0.000 0.291 47 V C -2.284 173.717 176.094 -0.154 0.000 1.020 47 V CA -2.172 60.102 62.300 -0.043 0.000 0.848 47 V CB 1.905 33.633 31.823 -0.159 0.000 0.990 47 V HN 0.044 nan 8.190 nan 0.000 0.430 48 P HA 0.185 nan 4.420 nan 0.000 0.269 48 P C 0.701 177.771 177.300 -0.384 0.000 1.215 48 P CA -0.106 62.856 63.100 -0.229 0.000 0.780 48 P CB 0.854 32.442 31.700 -0.187 0.000 0.898 49 A N 1.972 124.433 122.820 -0.598 0.000 1.972 49 A HA -0.213 4.107 4.320 0.000 0.000 0.219 49 A C 1.828 179.017 177.584 -0.658 0.000 1.169 49 A CA 1.692 53.100 52.037 -1.049 0.000 0.635 49 A CB -1.003 16.864 19.000 -1.887 0.000 0.810 49 A HN 0.547 nan 8.150 nan 0.000 0.446 50 E N -0.603 119.342 120.200 -0.425 0.000 2.047 50 E HA -0.124 4.226 4.350 0.000 0.000 0.191 50 E C 2.181 178.651 176.600 -0.217 0.000 0.987 50 E CA 1.397 57.635 56.400 -0.271 0.000 0.799 50 E CB -0.202 29.392 29.700 -0.177 0.000 0.752 50 E HN 0.597 nan 8.360 nan 0.000 0.449 51 R N -0.036 120.338 120.500 -0.210 0.000 2.115 51 R HA 0.047 4.387 4.340 0.000 0.000 0.226 51 R C 2.013 178.205 176.300 -0.180 0.000 1.100 51 R CA 0.618 56.620 56.100 -0.163 0.000 0.980 51 R CB -0.095 30.119 30.300 -0.143 0.000 0.875 51 R HN 0.157 nan 8.270 nan 0.000 0.445 52 L N -0.664 120.410 121.223 -0.248 0.000 2.109 52 L HA -0.086 4.254 4.340 0.000 0.000 0.207 52 L C 2.055 178.829 176.870 -0.160 0.000 1.086 52 L CA 1.782 56.482 54.840 -0.233 0.000 0.760 52 L CB -0.140 41.732 42.059 -0.311 0.000 0.910 52 L HN 0.406 nan 8.230 nan 0.000 0.437 53 T N -5.222 109.231 114.554 -0.170 0.000 3.001 53 T HA 0.233 4.584 4.350 0.000 0.000 0.251 53 T C 1.383 176.011 174.700 -0.120 0.000 1.040 53 T CA 0.403 62.437 62.100 -0.109 0.000 0.985 53 T CB 0.753 69.571 68.868 -0.083 0.000 1.011 53 T HN 0.362 nan 8.240 nan 0.000 0.509 54 G N 1.751 110.474 108.800 -0.130 0.000 2.179 54 G HA2 -0.227 3.733 3.960 0.000 0.000 0.257 54 G HA3 -0.227 3.733 3.960 0.000 0.000 0.257 54 G C -0.036 174.798 174.900 -0.110 0.000 1.010 54 G CA 0.270 45.309 45.100 -0.102 0.000 0.736 54 G HN 0.651 nan 8.290 nan 0.000 0.513 55 L N 0.626 121.757 121.223 -0.155 0.000 2.416 55 L HA 0.305 4.645 4.340 0.000 0.000 0.272 55 L C 0.759 177.563 176.870 -0.110 0.000 1.161 55 L CA -0.374 54.373 54.840 -0.156 0.000 0.845 55 L CB 0.523 42.450 42.059 -0.220 0.000 1.119 55 L HN 0.164 nan 8.230 nan 0.000 0.464 56 E N 4.250 124.402 120.200 -0.081 0.000 2.318 56 E HA 0.293 4.643 4.350 0.000 0.000 0.265 56 E C -2.224 174.332 176.600 -0.072 0.000 1.069 56 E CA -1.971 54.382 56.400 -0.077 0.000 0.893 56 E CB 0.439 30.079 29.700 -0.100 0.000 1.076 56 E HN 0.294 nan 8.360 nan 0.000 0.414 57 P HA -0.060 nan 4.420 nan 0.000 0.261 57 P C 0.713 177.977 177.300 -0.061 0.000 1.173 57 P CA 0.959 64.025 63.100 -0.057 0.000 0.760 57 P CB 0.269 31.929 31.700 -0.066 0.000 0.783 58 G N 2.868 111.677 108.800 0.016 0.000 2.195 58 G HA2 -0.262 3.699 3.960 0.000 0.000 0.246 58 G HA3 -0.262 3.699 3.960 0.000 0.000 0.246 58 G C 0.809 175.761 174.900 0.087 0.000 0.984 58 G CA 0.140 45.272 45.100 0.053 0.000 0.633 58 G HN 0.542 nan 8.290 nan 0.000 0.525 59 E N -0.391 119.861 120.200 0.087 0.000 2.364 59 E HA 0.307 4.657 4.350 0.000 0.000 0.196 59 E C 1.251 178.007 176.600 0.259 0.000 0.990 59 E CA 0.635 57.128 56.400 0.156 0.000 0.886 59 E CB 0.227 29.991 29.700 0.108 0.000 0.866 59 E HN 0.752 nan 8.360 nan 0.000 0.493 60 L N -2.006 119.339 121.223 0.204 0.000 2.354 60 L HA 0.621 4.961 4.340 0.000 0.000 0.269 60 L C -0.697 176.366 176.870 0.322 0.000 1.005 60 L CA -1.105 53.903 54.840 0.280 0.000 0.819 60 L CB 1.200 43.373 42.059 0.188 0.000 1.311 60 L HN -0.276 nan 8.230 nan 0.000 0.423 61 F N 2.204 122.262 119.950 0.181 0.000 2.397 61 F HA 0.748 5.275 4.527 0.000 0.000 0.331 61 F C -0.307 175.612 175.800 0.199 0.000 1.090 61 F CA -0.432 57.668 58.000 0.167 0.000 1.065 61 F CB 1.978 41.077 39.000 0.165 0.000 1.184 61 F HN 0.252 nan 8.300 nan 0.000 0.499 62 V N 4.110 123.976 119.914 -0.081 0.000 2.638 62 V HA 0.301 4.421 4.120 0.000 0.000 0.306 62 V C -1.449 174.677 176.094 0.053 0.000 1.052 62 V CA -0.764 61.574 62.300 0.063 0.000 0.885 62 V CB 1.653 33.486 31.823 0.016 0.000 0.999 62 V HN 0.750 nan 8.190 nan 0.000 0.424 63 H N 4.357 123.467 119.070 0.066 0.000 2.589 63 H HA 0.749 5.306 4.556 0.000 0.000 0.351 63 H C -0.659 174.723 175.328 0.090 0.000 1.074 63 H CA -0.759 55.314 56.048 0.043 0.000 1.203 63 H CB 1.428 31.229 29.762 0.064 0.000 1.558 63 H HN 0.619 nan 8.280 nan 0.000 0.522 64 R N 3.582 123.863 120.500 -0.365 0.000 2.628 64 R HA 0.381 4.721 4.340 0.000 0.000 0.288 64 R C -0.973 175.052 176.300 -0.458 0.000 0.980 64 R CA -1.057 54.845 56.100 -0.331 0.000 0.891 64 R CB 1.509 31.746 30.300 -0.106 0.000 1.188 64 R HN 0.864 nan 8.270 nan 0.000 0.450 65 N N -0.969 117.539 118.700 -0.320 0.000 2.647 65 N HA 0.220 4.960 4.740 0.000 0.000 0.266 65 N C -1.074 174.426 175.510 -0.016 0.000 1.373 65 N CA -0.915 52.035 53.050 -0.166 0.000 0.807 65 N CB 1.011 39.492 38.487 -0.010 0.000 1.513 65 N HN 0.120 nan 8.380 nan 0.000 0.505 66 V N 0.592 120.485 119.914 -0.034 0.000 2.434 66 V HA 0.369 4.489 4.120 0.000 0.000 0.281 66 V C 1.140 177.416 176.094 0.303 0.000 1.005 66 V CA 0.879 63.228 62.300 0.082 0.000 1.089 66 V CB -0.708 31.102 31.823 -0.021 0.000 0.978 66 V HN 1.217 nan 8.190 nan 0.000 0.474 67 A N 5.219 128.156 122.820 0.194 0.000 3.031 67 A HA -0.187 4.133 4.320 0.000 0.000 0.244 67 A C 0.921 178.591 177.584 0.144 0.000 1.341 67 A CA 0.665 52.809 52.037 0.178 0.000 0.943 67 A CB -2.185 16.925 19.000 0.185 0.000 1.122 67 A HN 2.121 nan 8.150 nan 0.000 0.760 68 N N -1.868 116.907 118.700 0.124 0.000 2.705 68 N HA -0.197 4.543 4.740 0.000 0.000 0.255 68 N C -0.243 175.306 175.510 0.065 0.000 1.008 68 N CA 1.377 54.465 53.050 0.065 0.000 0.742 68 N CB -1.996 36.506 38.487 0.026 0.000 0.906 68 N HN 0.931 nan 8.380 nan 0.000 0.541 69 L N -0.175 121.113 121.223 0.109 0.000 2.379 69 L HA 0.574 4.914 4.340 0.000 0.000 0.269 69 L C 0.697 177.568 176.870 0.002 0.000 1.084 69 L CA -1.142 53.693 54.840 -0.009 0.000 0.802 69 L CB 1.720 43.653 42.059 -0.210 0.000 1.175 69 L HN -0.009 nan 8.230 nan 0.000 0.448 70 V N 3.499 123.364 119.914 -0.082 0.000 2.320 70 V HA 0.307 4.427 4.120 0.000 0.000 0.268 70 V C 0.119 176.081 176.094 -0.220 0.000 1.021 70 V CA -0.323 61.932 62.300 -0.074 0.000 0.813 70 V CB 0.899 32.712 31.823 -0.016 0.000 1.054 70 V HN 0.477 nan 8.190 nan 0.000 0.444 71 I N 3.318 123.687 120.570 -0.335 0.000 2.588 71 I HA 0.185 4.355 4.170 0.000 0.000 0.283 71 I C 1.822 177.788 176.117 -0.251 0.000 1.119 71 I CA -0.200 60.803 61.300 -0.496 0.000 1.419 71 I CB 0.602 38.179 38.000 -0.706 0.000 1.394 71 I HN 0.555 nan 8.210 nan 0.000 0.562 72 H N 3.206 122.205 119.070 -0.118 0.000 2.431 72 H HA -0.135 4.421 4.556 0.000 0.000 0.297 72 H C 1.599 176.899 175.328 -0.045 0.000 1.115 72 H CA 2.015 58.026 56.048 -0.062 0.000 1.277 72 H CB -0.409 29.327 29.762 -0.043 0.000 1.372 72 H HN 0.727 nan 8.280 nan 0.000 0.516 73 T N -2.343 112.246 114.554 0.060 0.000 3.200 73 T HA 0.074 4.424 4.350 0.000 0.000 0.284 73 T C 0.105 174.827 174.700 0.036 0.000 1.009 73 T CA -0.437 61.693 62.100 0.050 0.000 0.907 73 T CB 0.184 69.094 68.868 0.070 0.000 1.120 73 T HN -0.038 nan 8.240 nan 0.000 0.534 74 D N 1.628 122.035 120.400 0.011 0.000 2.338 74 D HA 0.172 4.812 4.640 0.000 0.000 0.255 74 D C 0.958 177.292 176.300 0.057 0.000 1.237 74 D CA -0.645 53.397 54.000 0.070 0.000 0.883 74 D CB 0.827 41.690 40.800 0.105 0.000 1.087 74 D HN 0.046 nan 8.370 nan 0.000 0.485 75 L N 4.815 126.072 121.223 0.056 0.000 2.341 75 L HA 0.036 4.376 4.340 0.000 0.000 0.214 75 L C 1.670 178.542 176.870 0.003 0.000 1.115 75 L CA 0.901 55.756 54.840 0.026 0.000 0.820 75 L CB -0.795 41.279 42.059 0.025 0.000 0.944 75 L HN 0.482 nan 8.230 nan 0.000 0.452 76 N N -0.674 118.037 118.700 0.017 0.000 2.028 76 N HA -0.242 4.499 4.740 0.000 0.000 0.194 76 N C 2.120 177.527 175.510 -0.172 0.000 1.050 76 N CA 2.013 55.041 53.050 -0.037 0.000 0.848 76 N CB -0.835 37.669 38.487 0.030 0.000 1.038 76 N HN 0.491 nan 8.380 nan 0.000 0.423 77 C N 0.744 119.953 119.300 -0.152 0.000 2.425 77 C HA 0.097 4.557 4.460 0.000 0.000 0.277 77 C C 2.851 177.772 174.990 -0.115 0.000 1.280 77 C CA 0.321 59.171 59.018 -0.279 0.000 1.744 77 C CB -1.452 26.337 27.740 0.083 0.000 1.989 77 C HN 0.531 nan 8.230 nan 0.000 0.491 78 L N 0.669 121.868 121.223 -0.041 0.000 2.275 78 L HA -0.065 4.275 4.340 0.000 0.000 0.215 78 L C 2.743 179.605 176.870 -0.013 0.000 1.119 78 L CA 1.272 56.101 54.840 -0.019 0.000 0.790 78 L CB -0.463 41.592 42.059 -0.006 0.000 0.919 78 L HN 0.337 nan 8.230 nan 0.000 0.443 79 S N -0.669 115.015 115.700 -0.025 0.000 2.377 79 S HA -0.102 4.368 4.470 0.000 0.000 0.223 79 S C 2.054 176.686 174.600 0.053 0.000 1.030 79 S CA 0.851 59.052 58.200 0.002 0.000 0.970 79 S CB -0.013 63.173 63.200 -0.022 0.000 0.830 79 S HN 0.145 nan 8.310 nan 0.000 0.473 80 V N 1.670 121.596 119.914 0.020 0.000 2.332 80 V HA -0.152 3.968 4.120 0.000 0.000 0.248 80 V C 2.292 178.518 176.094 0.220 0.000 1.055 80 V CA 1.501 63.900 62.300 0.164 0.000 1.038 80 V CB -0.772 31.064 31.823 0.021 0.000 0.651 80 V HN 0.322 nan 8.190 nan 0.000 0.450 81 V N -0.381 119.589 119.914 0.094 0.000 2.307 81 V HA -0.268 3.852 4.120 0.000 0.000 0.245 81 V C 2.489 178.600 176.094 0.027 0.000 1.045 81 V CA 2.170 64.504 62.300 0.057 0.000 1.024 81 V CB -0.663 31.163 31.823 0.005 0.000 0.651 81 V HN 0.546 nan 8.190 nan 0.000 0.449 82 Q N -1.022 118.797 119.800 0.031 0.000 2.224 82 Q HA -0.226 4.114 4.340 0.000 0.000 0.203 82 Q C 2.127 178.149 176.000 0.036 0.000 0.970 82 Q CA 1.869 57.678 55.803 0.009 0.000 0.865 82 Q CB -0.128 28.620 28.738 0.016 0.000 0.922 82 Q HN 0.780 nan 8.270 nan 0.000 0.445 83 Y N 0.226 120.499 120.300 -0.046 0.000 2.231 83 Y HA 0.020 4.571 4.550 0.000 0.000 0.294 83 Y C 2.164 177.955 175.900 -0.182 0.000 1.120 83 Y CA 1.335 59.387 58.100 -0.081 0.000 1.141 83 Y CB -0.489 37.959 38.460 -0.020 0.000 1.022 83 Y HN 0.125 nan 8.280 nan 0.000 0.523 84 A N -0.299 122.445 122.820 -0.127 0.000 1.903 84 A HA -0.226 4.094 4.320 0.000 0.000 0.219 84 A C 2.261 179.697 177.584 -0.248 0.000 1.191 84 A CA 2.688 54.559 52.037 -0.277 0.000 0.638 84 A CB -1.359 17.626 19.000 -0.025 0.000 0.823 84 A HN 0.350 nan 8.150 nan 0.000 0.451 85 V N -0.256 119.559 119.914 -0.166 0.000 2.331 85 V HA -0.112 4.008 4.120 0.000 0.000 0.242 85 V C 2.046 178.036 176.094 -0.174 0.000 1.034 85 V CA 2.053 64.255 62.300 -0.162 0.000 1.027 85 V CB -0.670 31.062 31.823 -0.151 0.000 0.667 85 V HN 0.468 nan 8.190 nan 0.000 0.457 86 D N -0.342 119.961 120.400 -0.163 0.000 2.183 86 D HA -0.035 4.606 4.640 0.000 0.000 0.205 86 D C 1.977 178.166 176.300 -0.185 0.000 0.962 86 D CA 0.974 54.889 54.000 -0.142 0.000 0.849 86 D CB 0.152 40.896 40.800 -0.094 0.000 0.978 86 D HN 0.292 nan 8.370 nan 0.000 0.488 87 V N 0.377 120.114 119.914 -0.295 0.000 2.484 87 V HA 0.014 4.134 4.120 0.000 0.000 0.236 87 V C 2.351 178.192 176.094 -0.423 0.000 1.062 87 V CA 0.531 62.598 62.300 -0.388 0.000 1.081 87 V CB -0.297 31.157 31.823 -0.615 0.000 0.751 87 V HN 0.085 nan 8.190 nan 0.000 0.484 88 L N -0.180 120.700 121.223 -0.570 0.000 2.291 88 L HA 0.042 4.382 4.340 0.000 0.000 0.214 88 L C 0.779 177.483 176.870 -0.278 0.000 1.120 88 L CA 0.687 55.264 54.840 -0.439 0.000 0.799 88 L CB -0.722 41.004 42.059 -0.556 0.000 0.925 88 L HN 0.478 nan 8.230 nan 0.000 0.446 89 E N -0.016 120.034 120.200 -0.249 0.000 2.297 89 E HA -0.177 4.173 4.350 0.000 0.000 0.228 89 E C 0.111 176.608 176.600 -0.172 0.000 1.213 89 E CA 0.254 56.544 56.400 -0.182 0.000 0.712 89 E CB -1.897 27.714 29.700 -0.148 0.000 1.202 89 E HN 0.423 nan 8.360 nan 0.000 0.376 90 V N -2.191 117.617 119.914 -0.177 0.000 3.032 90 V HA -0.038 4.082 4.120 0.000 0.000 0.307 90 V C 1.260 177.240 176.094 -0.190 0.000 1.097 90 V CA 0.458 62.660 62.300 -0.163 0.000 1.191 90 V CB 1.257 33.021 31.823 -0.099 0.000 0.964 90 V HN 0.290 nan 8.190 nan 0.000 0.494 91 E N 0.786 120.816 120.200 -0.283 0.000 2.307 91 E HA 0.150 4.500 4.350 0.000 0.000 0.195 91 E C -0.152 176.139 176.600 -0.516 0.000 0.975 91 E CA 0.278 56.435 56.400 -0.405 0.000 0.878 91 E CB 0.244 29.628 29.700 -0.525 0.000 0.845 91 E HN 0.828 nan 8.360 nan 0.000 0.488 92 H N -0.312 118.670 119.070 -0.148 0.000 2.667 92 H HA 0.417 4.974 4.556 0.000 0.000 0.353 92 H C -0.695 174.676 175.328 0.072 0.000 1.072 92 H CA -0.522 55.536 56.048 0.016 0.000 1.214 92 H CB 1.503 31.259 29.762 -0.010 0.000 1.600 92 H HN -0.069 nan 8.280 nan 0.000 0.527 93 I N 4.378 125.091 120.570 0.239 0.000 2.418 93 I HA 0.296 4.466 4.170 0.000 0.000 0.287 93 I C -0.131 176.020 176.117 0.057 0.000 1.008 93 I CA -0.420 60.955 61.300 0.125 0.000 1.104 93 I CB 1.749 39.782 38.000 0.055 0.000 1.264 93 I HN 0.299 nan 8.210 nan 0.000 0.438 94 I N 7.013 127.493 120.570 -0.150 0.000 2.355 94 I HA 0.385 4.555 4.170 0.000 0.000 0.288 94 I C -0.215 175.549 176.117 -0.588 0.000 0.999 94 I CA -0.379 60.596 61.300 -0.540 0.000 1.163 94 I CB 1.237 38.631 38.000 -1.011 0.000 1.316 94 I HN 0.374 nan 8.210 nan 0.000 0.454 95 I N 5.877 126.196 120.570 -0.418 0.000 2.325 95 I HA 0.213 4.383 4.170 0.000 0.000 0.291 95 I C -0.251 175.635 176.117 -0.384 0.000 1.019 95 I CA -0.258 60.837 61.300 -0.343 0.000 1.302 95 I CB 1.196 39.113 38.000 -0.138 0.000 1.401 95 I HN 0.558 nan 8.210 nan 0.000 0.485 96 C N 6.164 125.187 119.300 -0.462 0.000 2.319 96 C HA 0.778 5.239 4.460 0.000 0.000 0.323 96 C C 0.733 175.717 174.990 -0.009 0.000 1.277 96 C CA -0.175 58.726 59.018 -0.194 0.000 1.517 96 C CB -0.043 27.543 27.740 -0.257 0.000 2.206 96 C HN 0.957 nan 8.230 nan 0.000 0.486 97 G N 3.208 112.017 108.800 0.016 0.000 2.531 97 G HA2 0.718 4.678 3.960 0.000 0.000 0.313 97 G HA3 0.718 4.678 3.960 0.000 0.000 0.313 97 G C -1.103 173.739 174.900 -0.097 0.000 1.238 97 G CA -0.388 44.711 45.100 -0.002 0.000 0.994 97 G HN 1.014 nan 8.290 nan 0.000 0.493 98 H N -2.642 116.203 119.070 -0.376 0.000 2.894 98 H HA 0.472 5.029 4.556 0.000 0.000 0.367 98 H C -1.513 173.565 175.328 -0.416 0.000 1.144 98 H CA -1.169 54.499 56.048 -0.633 0.000 1.180 98 H CB 1.229 30.495 29.762 -0.827 0.000 1.758 98 H HN 0.452 nan 8.280 nan 0.000 0.541 99 Y N 1.547 121.727 120.300 -0.201 0.000 2.620 99 Y HA 0.247 4.797 4.550 0.000 0.000 0.330 99 Y C 1.637 177.360 175.900 -0.295 0.000 1.186 99 Y CA 1.136 59.126 58.100 -0.184 0.000 1.467 99 Y CB 0.904 39.318 38.460 -0.076 0.000 1.262 99 Y HN 1.163 nan 8.280 nan 0.000 0.550 100 G N 1.230 109.957 108.800 -0.122 0.000 2.141 100 G HA2 -0.327 3.633 3.960 0.000 0.000 0.242 100 G HA3 -0.327 3.633 3.960 0.000 0.000 0.242 100 G C 0.045 174.744 174.900 -0.335 0.000 0.982 100 G CA -0.361 44.634 45.100 -0.175 0.000 0.662 100 G HN 0.860 nan 8.290 nan 0.000 0.527 101 C N 1.671 120.656 119.300 -0.525 0.000 2.638 101 C HA 0.505 4.965 4.460 0.000 0.000 0.410 101 C C 2.355 177.252 174.990 -0.156 0.000 1.404 101 C CA 0.920 59.639 59.018 -0.498 0.000 1.651 101 C CB -0.406 27.165 27.740 -0.281 0.000 2.495 101 C HN 1.037 nan 8.230 nan 0.000 0.606 102 G N 4.578 113.341 108.800 -0.062 0.000 2.479 102 G HA2 -0.054 3.906 3.960 0.000 0.000 0.220 102 G HA3 -0.054 3.906 3.960 0.000 0.000 0.220 102 G C 1.494 176.389 174.900 -0.008 0.000 1.115 102 G CA 0.987 46.072 45.100 -0.025 0.000 0.757 102 G HN 1.034 nan 8.290 nan 0.000 0.560 103 G N 0.276 109.092 108.800 0.027 0.000 2.394 103 G HA2 -0.071 3.889 3.960 0.000 0.000 0.215 103 G HA3 -0.071 3.889 3.960 0.000 0.000 0.215 103 G C 1.725 176.632 174.900 0.012 0.000 1.165 103 G CA 1.014 46.145 45.100 0.052 0.000 0.784 103 G HN 0.291 nan 8.290 nan 0.000 0.535 104 V N 0.587 120.491 119.914 -0.018 0.000 2.358 104 V HA -0.225 3.895 4.120 0.000 0.000 0.246 104 V C 2.750 178.761 176.094 -0.137 0.000 1.047 104 V CA 2.259 64.521 62.300 -0.065 0.000 1.035 104 V CB -0.407 31.381 31.823 -0.059 0.000 0.658 104 V HN 0.491 nan 8.190 nan 0.000 0.452 105 Q N -0.032 119.694 119.800 -0.124 0.000 2.050 105 Q HA -0.206 4.134 4.340 0.000 0.000 0.202 105 Q C 2.283 178.192 176.000 -0.152 0.000 0.980 105 Q CA 1.992 57.704 55.803 -0.152 0.000 0.840 105 Q CB -0.304 28.369 28.738 -0.109 0.000 0.898 105 Q HN 0.616 nan 8.270 nan 0.000 0.424 106 A N 0.791 123.555 122.820 -0.094 0.000 1.940 106 A HA -0.159 4.161 4.320 0.000 0.000 0.219 106 A C 2.287 179.815 177.584 -0.093 0.000 1.176 106 A CA 1.725 53.719 52.037 -0.071 0.000 0.631 106 A CB -1.016 17.970 19.000 -0.023 0.000 0.814 106 A HN 0.577 nan 8.150 nan 0.000 0.446 107 A N -0.599 122.158 122.820 -0.106 0.000 1.908 107 A HA -0.051 4.269 4.320 0.000 0.000 0.218 107 A C 2.264 179.690 177.584 -0.264 0.000 1.181 107 A CA 2.005 53.966 52.037 -0.126 0.000 0.627 107 A CB -0.933 18.004 19.000 -0.105 0.000 0.818 107 A HN 0.402 nan 8.150 nan 0.000 0.445 108 V N -0.260 119.390 119.914 -0.439 0.000 2.283 108 V HA -0.215 3.905 4.120 0.000 0.000 0.243 108 V C 2.327 178.199 176.094 -0.371 0.000 1.039 108 V CA 2.244 64.113 62.300 -0.718 0.000 1.016 108 V CB -0.771 30.455 31.823 -0.996 0.000 0.650 108 V HN 0.646 nan 8.190 nan 0.000 0.449 109 E N -0.254 119.803 120.200 -0.239 0.000 2.358 109 E HA -0.050 4.300 4.350 0.000 0.000 0.195 109 E C 0.816 177.377 176.600 -0.065 0.000 1.010 109 E CA 0.255 56.581 56.400 -0.123 0.000 0.856 109 E CB -0.110 29.531 29.700 -0.099 0.000 0.795 109 E HN 0.644 nan 8.360 nan 0.000 0.504 110 N N 1.575 120.236 118.700 -0.066 0.000 2.688 110 N HA -0.105 4.635 4.740 0.000 0.000 0.258 110 N C -2.406 173.104 175.510 -0.001 0.000 1.016 110 N CA -0.484 52.556 53.050 -0.018 0.000 0.747 110 N CB -0.139 38.357 38.487 0.014 0.000 0.895 110 N HN 0.090 nan 8.380 nan 0.000 0.543 111 P HA 0.109 nan 4.420 nan 0.000 0.274 111 P C -0.700 176.606 177.300 0.010 0.000 1.237 111 P CA 0.190 63.290 63.100 0.001 0.000 0.793 111 P CB 0.530 32.227 31.700 -0.006 0.000 0.977 112 E N 1.004 121.211 120.200 0.012 0.000 2.003 112 E HA 0.138 4.488 4.350 0.000 0.000 0.279 112 E C 0.415 177.023 176.600 0.014 0.000 1.132 112 E CA -0.094 56.315 56.400 0.016 0.000 0.888 112 E CB 0.015 29.725 29.700 0.015 0.000 1.056 112 E HN 0.368 nan 8.360 nan 0.000 0.399 113 L N 2.149 123.382 121.223 0.017 0.000 2.640 113 L HA 0.262 4.602 4.340 0.000 0.000 0.230 113 L C 1.176 178.056 176.870 0.017 0.000 1.123 113 L CA 0.023 54.872 54.840 0.015 0.000 0.900 113 L CB -0.160 41.908 42.059 0.017 0.000 1.146 113 L HN 0.785 nan 8.230 nan 0.000 0.484 114 G N 0.950 109.763 108.800 0.022 0.000 2.545 114 G HA2 -0.352 3.609 3.960 0.000 0.000 0.240 114 G HA3 -0.352 3.609 3.960 0.000 0.000 0.240 114 G C 0.281 175.201 174.900 0.033 0.000 1.172 114 G CA 0.101 45.215 45.100 0.023 0.000 0.949 114 G HN 0.014 nan 8.290 nan 0.000 0.574 115 L N 0.617 121.858 121.223 0.030 0.000 2.046 115 L HA 0.150 4.490 4.340 0.000 0.000 0.208 115 L C 2.735 179.646 176.870 0.070 0.000 1.077 115 L CA 2.952 57.817 54.840 0.042 0.000 0.747 115 L CB -0.843 41.230 42.059 0.024 0.000 0.896 115 L HN 0.828 nan 8.230 nan 0.000 0.432 116 I N 0.226 120.829 120.570 0.056 0.000 2.315 116 I HA -0.365 3.806 4.170 0.000 0.000 0.251 116 I C 2.199 178.409 176.117 0.154 0.000 1.125 116 I CA 1.574 62.930 61.300 0.093 0.000 1.392 116 I CB -0.686 37.341 38.000 0.045 0.000 1.065 116 I HN 0.463 nan 8.210 nan 0.000 0.424 117 N N 0.464 119.227 118.700 0.106 0.000 2.137 117 N HA -0.226 4.514 4.740 0.000 0.000 0.190 117 N C 1.476 177.058 175.510 0.120 0.000 1.017 117 N CA 1.356 54.466 53.050 0.099 0.000 0.859 117 N CB -0.284 38.241 38.487 0.064 0.000 1.002 117 N HN 0.541 nan 8.380 nan 0.000 0.428 118 N N 0.770 119.552 118.700 0.136 0.000 2.069 118 N HA -0.216 4.524 4.740 0.000 0.000 0.191 118 N C 1.508 177.141 175.510 0.205 0.000 1.031 118 N CA 0.861 53.993 53.050 0.138 0.000 0.852 118 N CB -0.621 37.951 38.487 0.141 0.000 1.018 118 N HN 0.489 nan 8.380 nan 0.000 0.423 119 W N 2.285 123.637 121.300 0.087 0.000 2.335 119 W HA -0.083 4.577 4.660 0.000 0.000 0.311 119 W C 1.634 178.248 176.519 0.159 0.000 1.213 119 W CA 0.820 58.254 57.345 0.149 0.000 1.274 119 W CB -0.197 29.318 29.460 0.090 0.000 1.148 119 W HN 0.034 nan 8.180 nan 0.000 0.498 120 L N 0.554 121.940 121.223 0.271 0.000 2.456 120 L HA -0.191 4.149 4.340 0.000 0.000 0.224 120 L C 2.357 179.262 176.870 0.058 0.000 1.148 120 L CA 0.324 55.250 54.840 0.142 0.000 0.825 120 L CB -0.802 41.333 42.059 0.126 0.000 0.937 120 L HN -0.023 nan 8.230 nan 0.000 0.450 121 L N -0.858 120.379 121.223 0.023 0.000 2.265 121 L HA -0.210 4.130 4.340 0.000 0.000 0.215 121 L C 2.603 179.412 176.870 -0.101 0.000 1.117 121 L CA 0.763 55.580 54.840 -0.039 0.000 0.782 121 L CB -0.623 41.382 42.059 -0.089 0.000 0.914 121 L HN 0.388 nan 8.230 nan 0.000 0.441 122 H N -0.511 118.514 119.070 -0.075 0.000 2.457 122 H HA -0.068 4.488 4.556 0.000 0.000 0.294 122 H C 2.294 177.597 175.328 -0.041 0.000 1.064 122 H CA 1.437 57.422 56.048 -0.106 0.000 1.330 122 H CB 0.216 29.822 29.762 -0.261 0.000 1.395 122 H HN 0.411 nan 8.280 nan 0.000 0.541 123 I N 0.175 120.791 120.570 0.077 0.000 2.400 123 I HA -0.146 4.024 4.170 0.000 0.000 0.248 123 I C 2.658 178.837 176.117 0.104 0.000 1.109 123 I CA 0.530 61.876 61.300 0.077 0.000 1.425 123 I CB -0.128 37.897 38.000 0.041 0.000 1.094 123 I HN 0.012 nan 8.210 nan 0.000 0.425 124 R N 0.878 121.430 120.500 0.087 0.000 2.105 124 R HA -0.195 4.145 4.340 0.000 0.000 0.239 124 R C 1.790 178.259 176.300 0.281 0.000 1.135 124 R CA 1.689 57.877 56.100 0.148 0.000 0.967 124 R CB -0.319 30.087 30.300 0.176 0.000 0.861 124 R HN 0.352 nan 8.270 nan 0.000 0.442 125 D N 0.356 120.886 120.400 0.217 0.000 2.144 125 D HA -0.147 4.493 4.640 0.000 0.000 0.199 125 D C 1.827 178.260 176.300 0.222 0.000 0.984 125 D CA 1.131 55.264 54.000 0.222 0.000 0.834 125 D CB -0.094 40.777 40.800 0.119 0.000 0.955 125 D HN 0.271 nan 8.370 nan 0.000 0.465 126 I N -0.150 120.548 120.570 0.213 0.000 2.286 126 I HA -0.175 3.995 4.170 0.000 0.000 0.245 126 I C 2.511 178.805 176.117 0.296 0.000 1.104 126 I CA 0.508 61.959 61.300 0.251 0.000 1.397 126 I CB -0.169 37.987 38.000 0.259 0.000 1.072 126 I HN 0.185 nan 8.210 nan 0.000 0.417 127 W N 1.932 123.242 121.300 0.018 0.000 2.302 127 W HA -0.316 4.344 4.660 0.000 0.000 0.320 127 W C 2.164 178.597 176.519 -0.142 0.000 1.241 127 W CA 1.747 59.016 57.345 -0.127 0.000 1.264 127 W CB -0.393 28.859 29.460 -0.347 0.000 1.154 127 W HN 0.055 nan 8.180 nan 0.000 0.483 128 F N 0.565 120.577 119.950 0.102 0.000 2.293 128 F HA -0.102 4.425 4.527 0.000 0.000 0.297 128 F C 2.548 178.283 175.800 -0.108 0.000 1.089 128 F CA 1.637 59.595 58.000 -0.070 0.000 1.377 128 F CB -0.633 38.373 39.000 0.009 0.000 1.051 128 F HN -0.212 nan 8.300 nan 0.000 0.511 129 K N -0.123 120.315 120.400 0.062 0.000 2.063 129 K HA -0.177 4.143 4.320 0.000 0.000 0.208 129 K C 0.824 177.223 176.600 -0.335 0.000 1.048 129 K CA 1.467 57.658 56.287 -0.160 0.000 0.928 129 K CB -0.165 32.181 32.500 -0.256 0.000 0.713 129 K HN 0.266 nan 8.250 nan 0.000 0.442 130 H N 0.209 119.280 119.070 0.003 0.000 2.577 130 H HA 0.167 4.723 4.556 0.000 0.000 0.306 130 H C 1.090 176.324 175.328 -0.157 0.000 1.109 130 H CA -0.128 55.889 56.048 -0.052 0.000 1.063 130 H CB 0.726 30.473 29.762 -0.025 0.000 1.535 130 H HN 0.175 nan 8.280 nan 0.000 0.532 131 S N 0.517 116.148 115.700 -0.116 0.000 2.374 131 S HA -0.162 4.308 4.470 0.000 0.000 0.227 131 S C 2.138 176.650 174.600 -0.148 0.000 1.037 131 S CA 1.672 59.753 58.200 -0.199 0.000 1.024 131 S CB 0.281 63.427 63.200 -0.090 0.000 0.861 131 S HN 0.477 nan 8.310 nan 0.000 0.456 132 S N 1.356 117.012 115.700 -0.074 0.000 2.357 132 S HA 0.053 4.523 4.470 0.000 0.000 0.221 132 S C 1.820 176.390 174.600 -0.050 0.000 1.031 132 S CA 0.823 58.991 58.200 -0.053 0.000 0.982 132 S CB -0.568 62.615 63.200 -0.029 0.000 0.853 132 S HN 0.474 nan 8.310 nan 0.000 0.458 133 L N 1.390 122.597 121.223 -0.027 0.000 2.013 133 L HA -0.155 4.185 4.340 0.000 0.000 0.212 133 L C 2.092 178.930 176.870 -0.053 0.000 1.073 133 L CA 1.551 56.376 54.840 -0.025 0.000 0.753 133 L CB -0.279 41.783 42.059 0.005 0.000 0.890 133 L HN 0.298 nan 8.230 nan 0.000 0.432 134 L N -0.991 120.174 121.223 -0.098 0.000 2.109 134 L HA -0.064 4.276 4.340 0.000 0.000 0.207 134 L C 2.598 179.398 176.870 -0.115 0.000 1.086 134 L CA 1.009 55.770 54.840 -0.132 0.000 0.760 134 L CB -1.038 40.835 42.059 -0.311 0.000 0.910 134 L HN 0.371 nan 8.230 nan 0.000 0.437 135 G N -0.385 108.338 108.800 -0.129 0.000 2.448 135 G HA2 -0.195 3.765 3.960 0.000 0.000 0.219 135 G HA3 -0.195 3.765 3.960 0.000 0.000 0.219 135 G C 1.169 176.041 174.900 -0.046 0.000 1.127 135 G CA 0.233 45.283 45.100 -0.084 0.000 0.766 135 G HN 0.428 nan 8.290 nan 0.000 0.552 136 E N -0.248 119.926 120.200 -0.043 0.000 2.365 136 E HA 0.254 4.604 4.350 0.000 0.000 0.188 136 E C 0.132 176.718 176.600 -0.023 0.000 1.102 136 E CA -0.070 56.312 56.400 -0.029 0.000 0.927 136 E CB 0.077 29.761 29.700 -0.027 0.000 1.073 136 E HN 0.384 nan 8.360 nan 0.000 0.467 137 M N 0.949 120.536 119.600 -0.021 0.000 2.518 137 M HA 0.330 4.810 4.480 0.000 0.000 0.300 137 M C -2.510 173.787 176.300 -0.006 0.000 1.175 137 M CA -2.561 52.731 55.300 -0.013 0.000 0.890 137 M CB 2.204 34.798 32.600 -0.009 0.000 1.710 137 M HN -0.262 nan 8.290 nan 0.000 0.453 138 P HA -0.115 nan 4.420 nan 0.000 0.261 138 P C -0.221 177.086 177.300 0.012 0.000 1.165 138 P CA 0.476 63.575 63.100 -0.000 0.000 0.759 138 P CB 0.363 32.059 31.700 -0.008 0.000 0.772 139 Q N 3.336 123.148 119.800 0.021 0.000 2.152 139 Q HA -0.268 4.072 4.340 0.000 0.000 0.206 139 Q C 1.273 177.296 176.000 0.039 0.000 0.985 139 Q CA 2.186 58.015 55.803 0.044 0.000 0.863 139 Q CB -0.610 28.154 28.738 0.044 0.000 0.904 139 Q HN 0.386 nan 8.270 nan 0.000 0.422 140 E N -0.092 120.117 120.200 0.014 0.000 2.265 140 E HA -0.079 4.271 4.350 0.000 0.000 0.196 140 E C 1.671 178.265 176.600 -0.009 0.000 0.996 140 E CA 0.923 57.322 56.400 -0.003 0.000 0.832 140 E CB 0.014 29.703 29.700 -0.018 0.000 0.756 140 E HN 0.320 nan 8.360 nan 0.000 0.491 141 R N -0.187 120.313 120.500 0.000 0.000 2.300 141 R HA 0.171 4.511 4.340 0.000 0.000 0.199 141 R C 1.666 177.986 176.300 0.033 0.000 0.920 141 R CA 0.068 56.163 56.100 -0.008 0.000 1.046 141 R CB 0.216 30.507 30.300 -0.016 0.000 0.984 141 R HN 0.084 nan 8.270 nan 0.000 0.493 142 R N -0.019 120.530 120.500 0.082 0.000 2.092 142 R HA -0.067 4.273 4.340 0.000 0.000 0.231 142 R C 1.740 178.158 176.300 0.196 0.000 1.119 142 R CA 0.890 57.099 56.100 0.181 0.000 0.970 142 R CB -0.075 30.412 30.300 0.312 0.000 0.864 142 R HN 0.007 nan 8.270 nan 0.000 0.440 143 L N 0.842 122.117 121.223 0.086 0.000 2.156 143 L HA -0.113 4.228 4.340 0.000 0.000 0.208 143 L C 1.333 178.244 176.870 0.069 0.000 1.095 143 L CA 1.757 56.610 54.840 0.021 0.000 0.770 143 L CB -0.536 41.496 42.059 -0.045 0.000 0.914 143 L HN 0.039 nan 8.230 nan 0.000 0.439 144 D N -1.504 118.942 120.400 0.076 0.000 2.117 144 D HA -0.121 4.519 4.640 0.000 0.000 0.198 144 D C 2.100 178.518 176.300 0.195 0.000 0.982 144 D CA 1.458 55.553 54.000 0.159 0.000 0.828 144 D CB -0.033 40.733 40.800 -0.056 0.000 0.967 144 D HN 0.219 nan 8.370 nan 0.000 0.464 145 T N 0.943 115.568 114.554 0.119 0.000 2.777 145 T HA -0.110 4.240 4.350 0.000 0.000 0.266 145 T C 1.835 176.602 174.700 0.112 0.000 1.040 145 T CA 0.421 62.583 62.100 0.103 0.000 1.141 145 T CB -0.289 68.616 68.868 0.061 0.000 0.868 145 T HN 0.026 nan 8.240 nan 0.000 0.444 146 L N 1.383 122.700 121.223 0.157 0.000 2.042 146 L HA -0.075 4.265 4.340 0.000 0.000 0.210 146 L C 2.686 179.620 176.870 0.106 0.000 1.076 146 L CA 1.517 56.460 54.840 0.172 0.000 0.749 146 L CB -1.211 40.971 42.059 0.206 0.000 0.893 146 L HN 0.458 nan 8.230 nan 0.000 0.432 147 C N -0.142 119.211 119.300 0.088 0.000 2.413 147 C HA -0.166 4.294 4.460 0.000 0.000 0.277 147 C C 2.550 177.560 174.990 0.032 0.000 1.265 147 C CA 1.385 60.428 59.018 0.040 0.000 1.752 147 C CB -0.906 26.842 27.740 0.014 0.000 1.998 147 C HN 0.677 nan 8.230 nan 0.000 0.489 148 E N 0.371 120.616 120.200 0.075 0.000 2.046 148 E HA -0.122 4.228 4.350 0.000 0.000 0.190 148 E C 2.204 178.831 176.600 0.044 0.000 0.982 148 E CA 1.317 57.757 56.400 0.067 0.000 0.800 148 E CB -0.288 29.480 29.700 0.113 0.000 0.756 148 E HN 0.662 nan 8.360 nan 0.000 0.449 149 L N 1.448 122.683 121.223 0.021 0.000 2.079 149 L HA -0.237 4.103 4.340 0.000 0.000 0.210 149 L C 2.441 179.356 176.870 0.076 0.000 1.081 149 L CA 1.018 55.849 54.840 -0.016 0.000 0.752 149 L CB -0.592 41.414 42.059 -0.088 0.000 0.896 149 L HN 0.179 nan 8.230 nan 0.000 0.433 150 N N 0.218 118.969 118.700 0.086 0.000 2.069 150 N HA -0.173 4.567 4.740 0.000 0.000 0.191 150 N C 1.693 177.251 175.510 0.080 0.000 1.031 150 N CA 1.588 54.692 53.050 0.090 0.000 0.852 150 N CB -0.230 38.297 38.487 0.068 0.000 1.018 150 N HN 0.058 nan 8.380 nan 0.000 0.423 151 V N 0.792 120.744 119.914 0.063 0.000 2.407 151 V HA -0.217 3.903 4.120 0.000 0.000 0.248 151 V C 2.374 178.526 176.094 0.096 0.000 1.055 151 V CA 1.669 64.005 62.300 0.059 0.000 1.049 151 V CB -0.483 31.369 31.823 0.049 0.000 0.662 151 V HN 0.373 nan 8.190 nan 0.000 0.455 152 M N -0.819 118.852 119.600 0.118 0.000 2.099 152 M HA -0.136 4.344 4.480 0.000 0.000 0.262 152 M C 2.304 178.762 176.300 0.264 0.000 1.067 152 M CA 1.638 57.045 55.300 0.178 0.000 1.124 152 M CB -0.478 32.199 32.600 0.129 0.000 1.353 152 M HN 0.283 nan 8.290 nan 0.000 0.410 153 E N 0.169 120.518 120.200 0.248 0.000 2.150 153 E HA -0.162 4.188 4.350 0.000 0.000 0.193 153 E C 2.113 178.828 176.600 0.192 0.000 0.985 153 E CA 0.972 57.526 56.400 0.255 0.000 0.814 153 E CB -0.224 29.623 29.700 0.246 0.000 0.752 153 E HN 0.522 nan 8.360 nan 0.000 0.466 154 Q N 0.394 120.268 119.800 0.124 0.000 2.083 154 Q HA -0.052 4.288 4.340 0.000 0.000 0.198 154 Q C 2.521 178.580 176.000 0.099 0.000 0.969 154 Q CA 0.577 56.421 55.803 0.068 0.000 0.838 154 Q CB -0.768 27.986 28.738 0.027 0.000 0.900 154 Q HN 0.148 nan 8.270 nan 0.000 0.436 155 V N 0.662 120.652 119.914 0.126 0.000 2.282 155 V HA -0.282 3.838 4.120 0.000 0.000 0.249 155 V C 2.112 178.332 176.094 0.210 0.000 1.057 155 V CA 1.871 64.256 62.300 0.140 0.000 1.032 155 V CB -0.735 31.177 31.823 0.148 0.000 0.645 155 V HN 0.254 nan 8.190 nan 0.000 0.447 156 Y N 1.678 122.031 120.300 0.088 0.000 2.165 156 Y HA -0.220 4.331 4.550 0.000 0.000 0.286 156 Y C 2.528 178.539 175.900 0.184 0.000 1.155 156 Y CA 1.735 59.877 58.100 0.070 0.000 1.164 156 Y CB -0.524 37.888 38.460 -0.079 0.000 0.978 156 Y HN 0.337 nan 8.280 nan 0.000 0.513 157 N N -0.008 118.838 118.700 0.244 0.000 2.120 157 N HA -0.167 4.573 4.740 0.000 0.000 0.188 157 N C 1.922 177.508 175.510 0.125 0.000 1.024 157 N CA 1.383 54.557 53.050 0.206 0.000 0.852 157 N CB -0.833 37.686 38.487 0.054 0.000 1.003 157 N HN 0.397 nan 8.380 nan 0.000 0.424 158 L N 0.863 122.125 121.223 0.066 0.000 2.056 158 L HA 0.060 4.400 4.340 0.000 0.000 0.207 158 L C 1.982 178.810 176.870 -0.071 0.000 1.078 158 L CA 1.784 56.624 54.840 -0.001 0.000 0.749 158 L CB -1.090 40.966 42.059 -0.005 0.000 0.901 158 L HN 0.151 nan 8.230 nan 0.000 0.433 159 G N -2.308 106.464 108.800 -0.047 0.000 2.509 159 G HA2 -0.253 3.707 3.960 0.000 0.000 0.218 159 G HA3 -0.253 3.707 3.960 0.000 0.000 0.218 159 G C 1.081 175.872 174.900 -0.181 0.000 1.124 159 G CA 0.935 45.978 45.100 -0.095 0.000 0.776 159 G HN 0.639 nan 8.290 nan 0.000 0.547 160 H N -0.124 118.905 119.070 -0.068 0.000 2.575 160 H HA 0.224 4.780 4.556 0.000 0.000 0.267 160 H C 1.635 176.903 175.328 -0.101 0.000 0.966 160 H CA 0.126 56.108 56.048 -0.110 0.000 1.165 160 H CB 0.475 30.108 29.762 -0.216 0.000 1.433 160 H HN 0.370 nan 8.280 nan 0.000 0.544 161 S N 0.294 116.001 115.700 0.012 0.000 2.573 161 S HA -0.071 4.399 4.470 0.000 0.000 0.277 161 S C 1.831 176.395 174.600 -0.060 0.000 1.346 161 S CA 0.076 58.264 58.200 -0.021 0.000 1.034 161 S CB 1.271 64.451 63.200 -0.034 0.000 0.879 161 S HN 0.435 nan 8.310 nan 0.000 0.528 162 T N 0.392 114.916 114.554 -0.049 0.000 2.833 162 T HA -0.101 4.249 4.350 0.000 0.000 0.269 162 T C 1.656 176.304 174.700 -0.086 0.000 1.054 162 T CA 1.270 63.337 62.100 -0.055 0.000 1.135 162 T CB -0.825 68.020 68.868 -0.039 0.000 0.869 162 T HN 0.586 nan 8.240 nan 0.000 0.466 163 I N 0.636 121.147 120.570 -0.099 0.000 2.179 163 I HA -0.127 4.043 4.170 0.000 0.000 0.242 163 I C 2.715 178.697 176.117 -0.224 0.000 1.088 163 I CA 1.254 62.476 61.300 -0.130 0.000 1.357 163 I CB -0.440 37.494 38.000 -0.110 0.000 1.051 163 I HN 0.154 nan 8.210 nan 0.000 0.409 164 M N -0.397 119.017 119.600 -0.309 0.000 2.236 164 M HA -0.099 4.381 4.480 0.000 0.000 0.266 164 M C 2.328 178.312 176.300 -0.527 0.000 1.070 164 M CA 1.454 56.389 55.300 -0.609 0.000 1.137 164 M CB -1.002 31.102 32.600 -0.826 0.000 1.378 164 M HN 0.269 nan 8.290 nan 0.000 0.426 165 Q N 0.065 119.729 119.800 -0.227 0.000 2.050 165 Q HA -0.107 4.233 4.340 0.000 0.000 0.202 165 Q C 2.105 178.099 176.000 -0.009 0.000 0.980 165 Q CA 2.103 57.889 55.803 -0.028 0.000 0.840 165 Q CB -0.646 28.100 28.738 0.013 0.000 0.898 165 Q HN 0.650 nan 8.270 nan 0.000 0.424 166 S N -0.178 115.487 115.700 -0.058 0.000 2.527 166 S HA 0.167 4.637 4.470 0.000 0.000 0.222 166 S C 1.944 176.518 174.600 -0.043 0.000 0.985 166 S CA 0.526 58.707 58.200 -0.032 0.000 0.921 166 S CB 0.122 63.302 63.200 -0.034 0.000 0.772 166 S HN 0.326 nan 8.310 nan 0.000 0.529 167 A N 1.111 123.863 122.820 -0.113 0.000 1.898 167 A HA 0.129 4.449 4.320 0.000 0.000 0.214 167 A C 1.864 179.456 177.584 0.013 0.000 1.183 167 A CA 0.708 52.674 52.037 -0.117 0.000 0.622 167 A CB -0.906 17.941 19.000 -0.256 0.000 0.824 167 A HN 0.691 nan 8.150 nan 0.000 0.444 168 W N 0.395 121.668 121.300 -0.045 0.000 2.584 168 W HA 0.104 4.764 4.660 0.000 0.000 0.264 168 W C 2.083 178.580 176.519 -0.037 0.000 1.264 168 W CA 0.778 58.096 57.345 -0.045 0.000 1.306 168 W CB -0.318 29.112 29.460 -0.049 0.000 1.110 168 W HN 0.373 nan 8.180 nan 0.000 0.606 169 K N 1.060 121.566 120.400 0.177 0.000 2.116 169 K HA -0.112 4.208 4.320 0.000 0.000 0.203 169 K C 1.784 178.420 176.600 0.061 0.000 1.052 169 K CA 0.983 57.328 56.287 0.097 0.000 0.952 169 K CB 0.006 32.545 32.500 0.064 0.000 0.729 169 K HN 0.094 nan 8.250 nan 0.000 0.446 170 R N -0.810 119.720 120.500 0.050 0.000 2.449 170 R HA 0.139 4.479 4.340 0.000 0.000 0.262 170 R C 0.744 177.062 176.300 0.030 0.000 1.006 170 R CA 0.660 56.775 56.100 0.026 0.000 1.104 170 R CB 0.030 30.334 30.300 0.006 0.000 1.206 170 R HN 0.207 nan 8.270 nan 0.000 0.538 171 G N 0.405 109.238 108.800 0.055 0.000 2.184 171 G HA2 -0.407 3.553 3.960 0.000 0.000 0.264 171 G HA3 -0.407 3.553 3.960 0.000 0.000 0.264 171 G C 0.014 174.942 174.900 0.047 0.000 0.975 171 G CA 0.476 45.604 45.100 0.046 0.000 0.642 171 G HN 0.571 nan 8.290 nan 0.000 0.536 172 Q N 0.518 120.347 119.800 0.048 0.000 2.315 172 Q HA 0.290 4.631 4.340 0.000 0.000 0.289 172 Q C 0.222 176.270 176.000 0.079 0.000 1.044 172 Q CA 0.415 56.235 55.803 0.028 0.000 0.920 172 Q CB 0.236 28.966 28.738 -0.012 0.000 1.214 172 Q HN 0.393 nan 8.270 nan 0.000 0.392 173 K N 2.831 123.247 120.400 0.026 0.000 2.273 173 K HA 0.310 4.630 4.320 0.000 0.000 0.287 173 K C -1.341 175.261 176.600 0.005 0.000 1.089 173 K CA -0.278 56.025 56.287 0.025 0.000 0.909 173 K CB 0.860 33.340 32.500 -0.033 0.000 1.123 173 K HN 0.291 nan 8.250 nan 0.000 0.473 174 V N 2.480 122.472 119.914 0.131 0.000 2.686 174 V HA 0.267 4.387 4.120 0.000 0.000 0.306 174 V C -0.465 175.759 176.094 0.217 0.000 1.065 174 V CA -0.901 61.449 62.300 0.083 0.000 0.894 174 V CB 2.274 34.100 31.823 0.005 0.000 1.004 174 V HN 0.652 nan 8.190 nan 0.000 0.424 175 T N 5.829 120.439 114.554 0.094 0.000 2.770 175 T HA 0.656 5.006 4.350 0.000 0.000 0.283 175 T C -0.230 174.517 174.700 0.079 0.000 0.988 175 T CA -0.156 62.017 62.100 0.122 0.000 0.957 175 T CB 0.958 69.953 68.868 0.213 0.000 0.930 175 T HN 0.394 nan 8.240 nan 0.000 0.443 176 I N 4.170 124.745 120.570 0.009 0.000 2.385 176 I HA 0.393 4.563 4.170 0.000 0.000 0.294 176 I C 0.359 176.322 176.117 -0.256 0.000 0.988 176 I CA -0.740 60.552 61.300 -0.013 0.000 1.265 176 I CB 0.779 38.837 38.000 0.096 0.000 1.388 176 I HN 0.541 nan 8.210 nan 0.000 0.480 177 H N 3.472 122.510 119.070 -0.054 0.000 2.821 177 H HA 0.535 5.091 4.556 0.000 0.000 0.373 177 H C -0.371 174.837 175.328 -0.201 0.000 1.165 177 H CA -0.963 55.016 56.048 -0.115 0.000 1.154 177 H CB 2.330 31.908 29.762 -0.307 0.000 1.765 177 H HN 0.729 nan 8.280 nan 0.000 0.549 178 G N 1.328 110.181 108.800 0.089 0.000 2.557 178 G HA2 0.403 4.363 3.960 0.000 0.000 0.310 178 G HA3 0.403 4.363 3.960 0.000 0.000 0.310 178 G C -1.608 173.500 174.900 0.347 0.000 1.328 178 G CA -0.365 44.792 45.100 0.095 0.000 0.945 178 G HN 0.299 nan 8.290 nan 0.000 0.494 179 W N 0.563 121.858 121.300 -0.009 0.000 2.902 179 W HA 0.845 5.505 4.660 0.000 0.000 0.346 179 W C 0.016 176.530 176.519 -0.007 0.000 1.139 179 W CA -1.561 55.788 57.345 0.007 0.000 1.139 179 W CB 2.391 31.845 29.460 -0.010 0.000 1.439 179 W HN 0.812 nan 8.180 nan 0.000 0.558 180 A N 1.367 124.341 122.820 0.257 0.000 2.587 180 A HA 0.886 5.207 4.320 0.000 0.000 0.293 180 A C -2.126 175.555 177.584 0.163 0.000 1.087 180 A CA -0.701 51.365 52.037 0.049 0.000 0.692 180 A CB 1.739 20.574 19.000 -0.275 0.000 1.291 180 A HN 0.779 nan 8.150 nan 0.000 0.407 181 Y N -1.042 119.251 120.300 -0.011 0.000 2.588 181 Y HA 0.858 5.408 4.550 0.000 0.000 0.343 181 Y C 0.040 176.071 175.900 0.218 0.000 1.065 181 Y CA -0.651 57.529 58.100 0.134 0.000 1.038 181 Y CB 1.047 39.596 38.460 0.149 0.000 1.297 181 Y HN 1.084 nan 8.280 nan 0.000 0.467 182 G N 0.814 109.908 108.800 0.490 0.000 2.600 182 G HA2 0.489 4.449 3.960 0.000 0.000 0.303 182 G HA3 0.489 4.449 3.960 0.000 0.000 0.303 182 G C -1.063 174.100 174.900 0.438 0.000 1.253 182 G CA -0.886 44.537 45.100 0.539 0.000 0.974 182 G HN 0.732 nan 8.290 nan 0.000 0.483 183 I N 0.393 121.205 120.570 0.402 0.000 3.728 183 I HA 0.080 4.250 4.170 0.000 0.000 0.307 183 I C 2.293 178.542 176.117 0.219 0.000 1.276 183 I CA 0.185 61.657 61.300 0.287 0.000 1.285 183 I CB -0.142 37.992 38.000 0.224 0.000 1.038 183 I HN 0.666 nan 8.210 nan 0.000 0.445 184 H N -0.202 118.937 119.070 0.115 0.000 2.470 184 H HA 0.041 4.597 4.556 0.000 0.000 0.289 184 H C 0.692 176.061 175.328 0.068 0.000 1.033 184 H CA 1.556 57.646 56.048 0.071 0.000 1.331 184 H CB -0.223 29.565 29.762 0.044 0.000 1.414 184 H HN 0.449 nan 8.280 nan 0.000 0.545 185 D N -2.229 117.930 120.400 -0.401 0.000 2.497 185 D HA 0.089 4.729 4.640 0.000 0.000 0.256 185 D C 1.518 177.736 176.300 -0.136 0.000 1.273 185 D CA 0.363 54.214 54.000 -0.250 0.000 0.812 185 D CB -0.469 40.153 40.800 -0.298 0.000 1.190 185 D HN 0.413 nan 8.370 nan 0.000 0.524 186 G N 1.091 109.856 108.800 -0.058 0.000 2.203 186 G HA2 -0.273 3.687 3.960 0.000 0.000 0.263 186 G HA3 -0.273 3.687 3.960 0.000 0.000 0.263 186 G C -0.177 174.719 174.900 -0.007 0.000 1.012 186 G CA 0.550 45.664 45.100 0.022 0.000 0.749 186 G HN 0.519 nan 8.290 nan 0.000 0.512 187 L N 0.711 121.931 121.223 -0.006 0.000 2.265 187 L HA 0.665 5.005 4.340 0.000 0.000 0.288 187 L C 0.643 177.549 176.870 0.059 0.000 1.058 187 L CA -0.854 53.978 54.840 -0.013 0.000 0.809 187 L CB 0.809 42.843 42.059 -0.042 0.000 1.179 187 L HN 0.156 nan 8.230 nan 0.000 0.429 188 L N 5.395 126.608 121.223 -0.017 0.000 2.490 188 L HA 0.251 4.591 4.340 0.000 0.000 0.274 188 L C 0.446 177.266 176.870 -0.084 0.000 1.201 188 L CA 0.274 55.084 54.840 -0.050 0.000 0.869 188 L CB 0.221 42.103 42.059 -0.295 0.000 1.123 188 L HN 0.647 nan 8.230 nan 0.000 0.484 189 R N 2.339 122.833 120.500 -0.009 0.000 2.360 189 R HA 0.205 4.545 4.340 0.000 0.000 0.318 189 R C -1.021 175.256 176.300 -0.038 0.000 0.950 189 R CA -0.751 55.354 56.100 0.008 0.000 0.837 189 R CB 1.139 31.537 30.300 0.163 0.000 1.165 189 R HN 0.498 nan 8.270 nan 0.000 0.458 190 D N 4.540 124.875 120.400 -0.110 0.000 2.312 190 D HA 0.075 4.715 4.640 0.000 0.000 0.252 190 D C 0.731 177.104 176.300 0.122 0.000 1.150 190 D CA -0.131 53.871 54.000 0.005 0.000 0.870 190 D CB 1.233 42.020 40.800 -0.022 0.000 1.153 190 D HN 0.613 nan 8.370 nan 0.000 0.457 191 L N 2.287 123.633 121.223 0.204 0.000 2.585 191 L HA 0.117 4.457 4.340 0.000 0.000 0.226 191 L C 0.536 177.484 176.870 0.130 0.000 1.113 191 L CA 0.002 54.932 54.840 0.150 0.000 0.876 191 L CB -0.129 42.022 42.059 0.153 0.000 1.072 191 L HN 0.496 nan 8.230 nan 0.000 0.468 192 D N 0.336 120.836 120.400 0.165 0.000 2.767 192 D HA -0.129 4.511 4.640 0.000 0.000 0.239 192 D C 0.352 176.719 176.300 0.111 0.000 1.103 192 D CA 0.722 54.801 54.000 0.133 0.000 0.710 192 D CB -0.879 39.974 40.800 0.087 0.000 1.084 192 D HN 0.158 nan 8.370 nan 0.000 0.435 193 V N -2.045 117.950 119.914 0.134 0.000 3.214 193 V HA 0.375 4.495 4.120 0.000 0.000 0.330 193 V C 1.032 177.179 176.094 0.088 0.000 1.403 193 V CA 0.095 62.464 62.300 0.115 0.000 1.143 193 V CB 0.379 32.285 31.823 0.138 0.000 1.098 193 V HN 0.269 nan 8.190 nan 0.000 0.463 194 T N 3.441 118.041 114.554 0.076 0.000 2.822 194 T HA 0.480 4.830 4.350 0.000 0.000 0.288 194 T C 0.300 174.972 174.700 -0.047 0.000 0.991 194 T CA 1.211 63.296 62.100 -0.025 0.000 1.176 194 T CB 0.381 69.267 68.868 0.030 0.000 0.951 194 T HN 0.932 nan 8.240 nan 0.000 0.526 195 A N 2.905 125.679 122.820 -0.077 0.000 2.414 195 A HA 0.690 5.010 4.320 0.000 0.000 0.306 195 A C 0.913 178.422 177.584 -0.125 0.000 1.054 195 A CA -0.685 51.297 52.037 -0.091 0.000 0.724 195 A CB 1.430 20.411 19.000 -0.031 0.000 1.267 195 A HN 0.791 nan 8.150 nan 0.000 0.418 196 T N -1.799 112.577 114.554 -0.298 0.000 3.040 196 T HA 0.330 4.680 4.350 0.000 0.000 0.266 196 T C 0.186 174.233 174.700 -1.088 0.000 1.005 196 T CA 0.467 62.345 62.100 -0.370 0.000 0.906 196 T CB -0.628 68.112 68.868 -0.212 0.000 1.082 196 T HN 1.034 nan 8.240 nan 0.000 0.531 197 N N 0.388 118.228 118.700 -1.434 0.000 3.179 197 N HA 0.246 4.986 4.740 0.000 0.000 0.250 197 N C 0.532 175.288 175.510 -1.257 0.000 1.507 197 N CA -0.861 51.074 53.050 -1.859 0.000 0.883 197 N CB 1.008 38.999 38.487 -0.825 0.000 1.435 197 N HN 0.028 nan 8.380 nan 0.000 0.532 198 R N -0.280 119.857 120.500 -0.605 0.000 2.115 198 R HA 0.017 4.357 4.340 0.000 0.000 0.230 198 R C 0.337 176.559 176.300 -0.130 0.000 1.111 198 R CA 1.620 57.621 56.100 -0.165 0.000 0.976 198 R CB -0.275 30.059 30.300 0.056 0.000 0.870 198 R HN 0.609 nan 8.270 nan 0.000 0.445 199 E N 0.669 120.779 120.200 -0.150 0.000 2.072 199 E HA -0.122 4.229 4.350 0.000 0.000 0.191 199 E C 2.078 178.642 176.600 -0.060 0.000 0.985 199 E CA 2.228 58.584 56.400 -0.072 0.000 0.801 199 E CB -0.173 29.482 29.700 -0.075 0.000 0.750 199 E HN 0.641 nan 8.360 nan 0.000 0.452 200 T N -0.723 113.750 114.554 -0.135 0.000 2.985 200 T HA -0.027 4.323 4.350 0.000 0.000 0.266 200 T C 1.869 176.548 174.700 -0.035 0.000 1.076 200 T CA 0.442 62.486 62.100 -0.092 0.000 1.135 200 T CB -0.285 68.498 68.868 -0.141 0.000 0.890 200 T HN 0.048 nan 8.240 nan 0.000 0.480 201 L N 1.607 122.789 121.223 -0.068 0.000 1.990 201 L HA -0.131 4.209 4.340 0.000 0.000 0.213 201 L C 2.588 179.589 176.870 0.219 0.000 1.072 201 L CA 1.993 56.873 54.840 0.065 0.000 0.755 201 L CB -0.604 41.474 42.059 0.033 0.000 0.889 201 L HN 0.157 nan 8.230 nan 0.000 0.432 202 E N -0.627 119.702 120.200 0.215 0.000 2.047 202 E HA -0.287 4.063 4.350 0.000 0.000 0.191 202 E C 2.060 178.834 176.600 0.290 0.000 0.987 202 E CA 1.531 58.145 56.400 0.355 0.000 0.799 202 E CB -0.373 29.489 29.700 0.270 0.000 0.752 202 E HN 0.744 nan 8.360 nan 0.000 0.449 203 Q N 0.710 120.623 119.800 0.189 0.000 2.084 203 Q HA -0.167 4.173 4.340 0.000 0.000 0.202 203 Q C 2.180 178.306 176.000 0.210 0.000 0.978 203 Q CA 1.164 57.083 55.803 0.193 0.000 0.844 203 Q CB 0.085 28.879 28.738 0.093 0.000 0.898 203 Q HN 0.005 nan 8.270 nan 0.000 0.426 204 R N -0.330 120.254 120.500 0.141 0.000 2.075 204 R HA -0.155 4.185 4.340 0.000 0.000 0.232 204 R C 2.174 178.563 176.300 0.147 0.000 1.126 204 R CA 1.463 57.633 56.100 0.117 0.000 0.963 204 R CB -0.876 29.476 30.300 0.088 0.000 0.858 204 R HN 0.475 nan 8.270 nan 0.000 0.435 205 Y N 1.665 121.997 120.300 0.053 0.000 2.145 205 Y HA -0.227 4.323 4.550 0.000 0.000 0.286 205 Y C 2.454 178.322 175.900 -0.053 0.000 1.145 205 Y CA 1.670 59.732 58.100 -0.063 0.000 1.148 205 Y CB -0.170 38.105 38.460 -0.308 0.000 0.981 205 Y HN -0.118 nan 8.280 nan 0.000 0.507 206 R N -0.808 119.695 120.500 0.005 0.000 2.091 206 R HA -0.196 4.144 4.340 0.000 0.000 0.238 206 R C 2.258 178.444 176.300 -0.190 0.000 1.136 206 R CA 1.880 57.915 56.100 -0.109 0.000 0.959 206 R CB -0.488 29.831 30.300 0.032 0.000 0.856 206 R HN 0.550 nan 8.270 nan 0.000 0.437 207 H N -1.412 117.599 119.070 -0.098 0.000 2.470 207 H HA 0.021 4.577 4.556 0.000 0.000 0.289 207 H C 2.074 177.336 175.328 -0.110 0.000 1.033 207 H CA 1.062 57.063 56.048 -0.078 0.000 1.331 207 H CB 0.011 29.754 29.762 -0.032 0.000 1.414 207 H HN 0.387 nan 8.280 nan 0.000 0.545 208 G N 1.944 110.722 108.800 -0.037 0.000 2.491 208 G HA2 -0.230 3.730 3.960 0.000 0.000 0.218 208 G HA3 -0.230 3.730 3.960 0.000 0.000 0.218 208 G C 1.616 176.402 174.900 -0.190 0.000 1.180 208 G CA 0.773 45.810 45.100 -0.106 0.000 0.774 208 G HN 0.171 nan 8.290 nan 0.000 0.562 209 I N 1.349 121.713 120.570 -0.342 0.000 2.252 209 I HA -0.074 4.096 4.170 0.000 0.000 0.245 209 I C 2.934 178.943 176.117 -0.181 0.000 1.102 209 I CA 1.079 62.194 61.300 -0.309 0.000 1.385 209 I CB -1.340 36.426 38.000 -0.390 0.000 1.064 209 I HN 0.095 nan 8.210 nan 0.000 0.414 210 S N 1.463 117.060 115.700 -0.172 0.000 2.383 210 S HA -0.150 4.320 4.470 0.000 0.000 0.229 210 S C 1.712 176.265 174.600 -0.078 0.000 1.030 210 S CA 1.306 59.428 58.200 -0.129 0.000 1.002 210 S CB -0.267 62.822 63.200 -0.184 0.000 0.829 210 S HN 0.487 nan 8.310 nan 0.000 0.467 211 N N 1.304 119.971 118.700 -0.055 0.000 2.300 211 N HA 0.134 4.874 4.740 0.000 0.000 0.179 211 N C 1.620 177.112 175.510 -0.029 0.000 1.016 211 N CA 0.447 53.485 53.050 -0.021 0.000 0.876 211 N CB -0.405 38.088 38.487 0.011 0.000 0.979 211 N HN 0.334 nan 8.380 nan 0.000 0.432 212 L N 1.076 122.269 121.223 -0.050 0.000 2.012 212 L HA -0.154 4.186 4.340 0.000 0.000 0.210 212 L C 2.345 179.189 176.870 -0.044 0.000 1.073 212 L CA 1.286 56.096 54.840 -0.049 0.000 0.748 212 L CB -0.331 41.681 42.059 -0.078 0.000 0.891 212 L HN 0.116 nan 8.230 nan 0.000 0.431 213 K N 0.174 120.543 120.400 -0.052 0.000 2.063 213 K HA -0.171 4.149 4.320 0.000 0.000 0.208 213 K C 2.049 178.631 176.600 -0.031 0.000 1.048 213 K CA 1.279 57.541 56.287 -0.041 0.000 0.928 213 K CB -0.101 32.372 32.500 -0.045 0.000 0.713 213 K HN 0.213 nan 8.250 nan 0.000 0.442 214 L N 0.478 121.685 121.223 -0.028 0.000 2.217 214 L HA -0.069 4.271 4.340 0.000 0.000 0.211 214 L C 1.423 178.283 176.870 -0.015 0.000 1.107 214 L CA 0.678 55.507 54.840 -0.019 0.000 0.783 214 L CB -0.216 41.835 42.059 -0.014 0.000 0.919 214 L HN 0.085 nan 8.230 nan 0.000 0.442 215 K N 0.000 120.390 120.400 -0.016 0.000 2.780 215 K HA 0.000 4.320 4.320 0.000 0.000 0.191 215 K CA 0.000 56.279 56.287 -0.013 0.000 0.838 215 K CB 0.000 32.493 32.500 -0.012 0.000 1.064 215 K HN 0.000 nan 8.250 nan 0.000 0.543