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 2wtl_1_B DATA FIRST_RESID 2 DATA SEQUENCE QGDPDVLRLL NEQLTSELTA INQYFLHSKX QDNWGFTELA AHTRAESFDE DATA SEQUENCE XRHAEEITDR ILLLDGLPNY QRIGSLRIGQ TLREQFEADL AIEYDVLNRL DATA SEQUENCE KPGIVXCREK QDTTSAVLLE KIVADEEEHI DYLETQLELX DKLGEELYSA DATA SEQUENCE QCVSRPPTSA W 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 176.003 176.000 0.004 0.000 1.003 2 Q CA 0.000 55.806 55.803 0.004 0.000 1.022 2 Q CB 0.000 28.740 28.738 0.004 0.000 1.108 3 G N 0.101 108.904 108.800 0.005 0.000 2.462 3 G HA2 0.452 4.411 3.960 -0.000 0.000 0.319 3 G HA3 0.452 4.411 3.960 -0.000 0.000 0.319 3 G C -0.862 174.040 174.900 0.003 0.000 1.171 3 G CA -0.432 44.670 45.100 0.004 0.000 0.920 3 G HN 0.562 nan 8.290 nan 0.000 0.499 4 D N 1.356 121.758 120.400 0.003 0.000 2.450 4 D HA 0.022 4.662 4.640 -0.000 0.000 0.247 4 D C -0.904 175.397 176.300 0.002 0.000 1.162 4 D CA -1.212 52.789 54.000 0.002 0.000 0.879 4 D CB 1.839 42.640 40.800 0.002 0.000 1.163 4 D HN 0.023 nan 8.370 nan 0.000 0.472 5 P HA -0.153 nan 4.420 nan 0.000 0.219 5 P C 0.631 177.931 177.300 0.000 0.000 1.146 5 P CA 0.939 64.040 63.100 0.002 0.000 0.808 5 P CB 0.466 32.167 31.700 0.002 0.000 0.779 6 D N -0.363 120.037 120.400 0.000 0.000 2.123 6 D HA -0.067 4.573 4.640 -0.000 0.000 0.200 6 D C 2.173 178.472 176.300 -0.002 0.000 0.976 6 D CA 0.809 54.808 54.000 -0.001 0.000 0.831 6 D CB -0.525 40.275 40.800 -0.000 0.000 0.974 6 D HN 0.026 nan 8.370 nan 0.000 0.469 7 V N 1.594 121.507 119.914 -0.001 0.000 2.295 7 V HA -0.206 3.914 4.120 -0.000 0.000 0.246 7 V C 2.726 178.819 176.094 -0.002 0.000 1.049 7 V CA 1.088 63.387 62.300 -0.002 0.000 1.024 7 V CB -0.473 31.350 31.823 -0.000 0.000 0.648 7 V HN 0.188 nan 8.190 nan 0.000 0.447 8 L N -0.461 120.762 121.223 -0.000 0.000 2.042 8 L HA -0.228 4.112 4.340 -0.000 0.000 0.210 8 L C 2.763 179.632 176.870 -0.003 0.000 1.076 8 L CA 1.929 56.769 54.840 0.000 0.000 0.749 8 L CB -0.484 41.577 42.059 0.003 0.000 0.893 8 L HN 0.276 nan 8.230 nan 0.000 0.432 9 R N -0.101 120.397 120.500 -0.003 0.000 2.092 9 R HA -0.196 4.144 4.340 -0.000 0.000 0.231 9 R C 2.247 178.541 176.300 -0.009 0.000 1.119 9 R CA 1.157 57.254 56.100 -0.006 0.000 0.970 9 R CB -0.136 30.161 30.300 -0.004 0.000 0.864 9 R HN 0.199 nan 8.270 nan 0.000 0.440 10 L N 0.647 121.865 121.223 -0.009 0.000 2.056 10 L HA -0.079 4.260 4.340 -0.000 0.000 0.207 10 L C 1.803 178.663 176.870 -0.017 0.000 1.078 10 L CA 1.595 56.428 54.840 -0.011 0.000 0.749 10 L CB -0.293 41.761 42.059 -0.009 0.000 0.901 10 L HN 0.208 nan 8.230 nan 0.000 0.433 11 L N -0.358 120.856 121.223 -0.015 0.000 2.017 11 L HA -0.207 4.133 4.340 -0.000 0.000 0.208 11 L C 2.393 179.247 176.870 -0.028 0.000 1.073 11 L CA 1.308 56.136 54.840 -0.019 0.000 0.745 11 L CB -0.810 41.243 42.059 -0.010 0.000 0.894 11 L HN 0.381 nan 8.230 nan 0.000 0.432 12 N N -0.114 118.571 118.700 -0.024 0.000 2.166 12 N HA -0.220 4.520 4.740 -0.000 0.000 0.186 12 N C 1.778 177.260 175.510 -0.048 0.000 1.019 12 N CA 1.182 54.210 53.050 -0.036 0.000 0.856 12 N CB 0.008 38.482 38.487 -0.022 0.000 0.993 12 N HN 0.402 nan 8.380 nan 0.000 0.426 13 E N 0.474 120.652 120.200 -0.035 0.000 2.077 13 E HA -0.221 4.128 4.350 -0.000 0.000 0.193 13 E C 1.755 178.329 176.600 -0.043 0.000 0.989 13 E CA 0.979 57.358 56.400 -0.035 0.000 0.800 13 E CB 0.100 29.787 29.700 -0.022 0.000 0.746 13 E HN 0.129 nan 8.360 nan 0.000 0.452 14 Q N 0.577 120.351 119.800 -0.042 0.000 2.119 14 Q HA -0.143 4.196 4.340 -0.000 0.000 0.201 14 Q C 2.053 178.013 176.000 -0.066 0.000 0.972 14 Q CA 0.992 56.767 55.803 -0.047 0.000 0.847 14 Q CB -0.356 28.355 28.738 -0.045 0.000 0.903 14 Q HN 0.342 nan 8.270 nan 0.000 0.433 15 L N -0.094 121.081 121.223 -0.081 0.000 2.042 15 L HA -0.140 4.200 4.340 -0.000 0.000 0.210 15 L C 1.968 178.742 176.870 -0.159 0.000 1.076 15 L CA 2.398 57.161 54.840 -0.127 0.000 0.749 15 L CB -1.119 40.848 42.059 -0.154 0.000 0.893 15 L HN 0.214 nan 8.230 nan 0.000 0.432 16 T N -1.404 113.073 114.554 -0.129 0.000 2.788 16 T HA -0.194 4.156 4.350 -0.000 0.000 0.268 16 T C 2.092 176.729 174.700 -0.106 0.000 1.044 16 T CA 1.563 63.590 62.100 -0.121 0.000 1.139 16 T CB -0.352 68.467 68.868 -0.083 0.000 0.867 16 T HN 0.497 nan 8.240 nan 0.000 0.454 17 S N 0.405 116.055 115.700 -0.083 0.000 2.382 17 S HA -0.134 4.336 4.470 -0.000 0.000 0.228 17 S C 2.050 176.592 174.600 -0.096 0.000 1.027 17 S CA 0.986 59.143 58.200 -0.073 0.000 0.991 17 S CB -0.245 62.928 63.200 -0.044 0.000 0.823 17 S HN 0.384 nan 8.310 nan 0.000 0.469 18 E N 1.357 121.501 120.200 -0.094 0.000 2.051 18 E HA -0.091 4.259 4.350 -0.000 0.000 0.192 18 E C 2.193 178.709 176.600 -0.141 0.000 0.991 18 E CA 1.046 57.391 56.400 -0.092 0.000 0.799 18 E CB -0.626 29.040 29.700 -0.057 0.000 0.748 18 E HN 0.535 nan 8.360 nan 0.000 0.449 19 L N 0.880 122.009 121.223 -0.158 0.000 2.083 19 L HA -0.168 4.171 4.340 -0.000 0.000 0.209 19 L C 2.553 179.327 176.870 -0.159 0.000 1.083 19 L CA 1.445 56.187 54.840 -0.164 0.000 0.752 19 L CB -0.891 41.057 42.059 -0.184 0.000 0.899 19 L HN 0.130 nan 8.230 nan 0.000 0.433 20 T N 0.134 114.595 114.554 -0.154 0.000 2.674 20 T HA -0.185 4.165 4.350 -0.000 0.000 0.265 20 T C 2.066 176.616 174.700 -0.251 0.000 1.039 20 T CA 1.443 63.448 62.100 -0.159 0.000 1.150 20 T CB -0.315 68.481 68.868 -0.121 0.000 0.864 20 T HN 0.448 nan 8.240 nan 0.000 0.427 21 A N 1.041 123.660 122.820 -0.336 0.000 1.940 21 A HA -0.045 4.275 4.320 -0.000 0.000 0.219 21 A C 2.311 179.442 177.584 -0.755 0.000 1.176 21 A CA 1.264 52.870 52.037 -0.719 0.000 0.631 21 A CB -0.867 17.736 19.000 -0.661 0.000 0.814 21 A HN 0.537 nan 8.150 nan 0.000 0.446 22 I N -0.130 120.219 120.570 -0.369 0.000 2.127 22 I HA -0.295 3.874 4.170 -0.000 0.000 0.241 22 I C 2.271 178.300 176.117 -0.147 0.000 1.075 22 I CA 1.527 62.696 61.300 -0.218 0.000 1.334 22 I CB -0.570 37.326 38.000 -0.174 0.000 1.040 22 I HN 0.289 nan 8.210 nan 0.000 0.405 23 N N 0.613 119.222 118.700 -0.153 0.000 2.069 23 N HA -0.265 4.474 4.740 -0.000 0.000 0.191 23 N C 1.780 177.242 175.510 -0.079 0.000 1.031 23 N CA 1.383 54.381 53.050 -0.087 0.000 0.852 23 N CB -0.458 37.972 38.487 -0.095 0.000 1.018 23 N HN 0.425 nan 8.380 nan 0.000 0.423 24 Q N -0.828 118.862 119.800 -0.182 0.000 2.084 24 Q HA -0.154 4.186 4.340 -0.000 0.000 0.202 24 Q C 1.347 177.275 176.000 -0.120 0.000 0.978 24 Q CA 1.243 56.901 55.803 -0.242 0.000 0.844 24 Q CB -0.082 28.514 28.738 -0.237 0.000 0.898 24 Q HN 0.375 nan 8.270 nan 0.000 0.426 25 Y N -0.643 119.624 120.300 -0.054 0.000 2.200 25 Y HA -0.153 4.397 4.550 -0.000 0.000 0.290 25 Y C 1.974 177.903 175.900 0.049 0.000 1.137 25 Y CA 0.550 58.679 58.100 0.048 0.000 1.163 25 Y CB -1.041 37.466 38.460 0.078 0.000 0.988 25 Y HN 0.229 nan 8.280 nan 0.000 0.518 26 F N 0.032 120.011 119.950 0.049 0.000 2.113 26 F HA -0.174 4.353 4.527 -0.000 0.000 0.297 26 F C 2.251 178.041 175.800 -0.016 0.000 1.103 26 F CA 0.968 58.952 58.000 -0.027 0.000 1.248 26 F CB -0.597 38.330 39.000 -0.121 0.000 0.999 26 F HN 0.016 nan 8.300 nan 0.000 0.475 27 L N 0.383 121.627 121.223 0.035 0.000 2.012 27 L HA -0.253 4.087 4.340 -0.000 0.000 0.210 27 L C 2.376 179.193 176.870 -0.089 0.000 1.073 27 L CA 2.186 56.985 54.840 -0.069 0.000 0.748 27 L CB -1.344 40.686 42.059 -0.048 0.000 0.891 27 L HN 0.279 nan 8.230 nan 0.000 0.431 28 H N -1.350 117.685 119.070 -0.059 0.000 2.352 28 H HA -0.166 4.390 4.556 -0.000 0.000 0.299 28 H C 2.426 177.666 175.328 -0.146 0.000 1.097 28 H CA 1.329 57.327 56.048 -0.085 0.000 1.311 28 H CB 0.013 29.790 29.762 0.024 0.000 1.377 28 H HN 0.594 nan 8.280 nan 0.000 0.504 29 S N 0.788 116.477 115.700 -0.018 0.000 2.382 29 S HA -0.091 4.379 4.470 -0.000 0.000 0.228 29 S C 1.155 175.636 174.600 -0.199 0.000 1.027 29 S CA 0.477 58.623 58.200 -0.089 0.000 0.991 29 S CB 0.098 63.233 63.200 -0.109 0.000 0.823 29 S HN 0.093 nan 8.310 nan 0.000 0.469 33 D N 1.433 121.816 120.400 -0.028 0.000 2.104 33 D HA -0.144 4.495 4.640 -0.000 0.000 0.194 33 D C 1.417 177.686 176.300 -0.052 0.000 0.994 33 D CA 1.683 55.669 54.000 -0.023 0.000 0.830 33 D CB -0.072 40.691 40.800 -0.062 0.000 0.959 33 D HN 0.155 nan 8.370 nan 0.000 0.452 34 N N -0.836 117.781 118.700 -0.137 0.000 2.459 34 N HA -0.106 4.633 4.740 -0.000 0.000 0.181 34 N C 1.201 176.686 175.510 -0.042 0.000 1.046 34 N CA 0.658 53.629 53.050 -0.132 0.000 0.904 34 N CB -0.121 38.236 38.487 -0.216 0.000 0.964 34 N HN 0.204 nan 8.380 nan 0.000 0.444 35 W N -0.459 120.786 121.300 -0.093 0.000 2.863 35 W HA 0.403 5.063 4.660 -0.000 0.000 0.258 35 W C 1.480 177.718 176.519 -0.468 0.000 1.298 35 W CA 1.005 58.222 57.345 -0.213 0.000 1.451 35 W CB -0.497 28.899 29.460 -0.106 0.000 1.107 35 W HN 0.268 nan 8.180 nan 0.000 0.641 36 G N -1.237 107.460 108.800 -0.172 0.000 2.229 36 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.189 36 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.189 36 G C 0.002 174.761 174.900 -0.236 0.000 1.000 36 G CA -0.503 44.439 45.100 -0.262 0.000 0.663 36 G HN 0.013 nan 8.290 nan 0.000 0.493 37 F N 3.400 123.432 119.950 0.136 0.000 2.640 37 F HA 0.348 4.875 4.527 -0.000 0.000 0.354 37 F C 2.101 177.950 175.800 0.082 0.000 1.213 37 F CA 0.451 58.517 58.000 0.111 0.000 1.314 37 F CB -0.113 38.980 39.000 0.156 0.000 1.679 37 F HN 0.160 nan 8.300 nan 0.000 0.622 38 T N -3.290 111.366 114.554 0.169 0.000 2.904 38 T HA -0.116 4.234 4.350 -0.000 0.000 0.267 38 T C 1.688 176.459 174.700 0.119 0.000 1.059 38 T CA 0.939 63.105 62.100 0.110 0.000 1.137 38 T CB 0.045 68.948 68.868 0.060 0.000 0.879 38 T HN 0.212 nan 8.240 nan 0.000 0.467 39 E N 1.316 121.594 120.200 0.129 0.000 2.072 39 E HA 0.023 4.372 4.350 -0.000 0.000 0.191 39 E C 2.184 178.871 176.600 0.146 0.000 0.985 39 E CA 0.615 57.084 56.400 0.114 0.000 0.801 39 E CB -0.649 29.104 29.700 0.088 0.000 0.750 39 E HN 0.430 nan 8.360 nan 0.000 0.452 40 L N 1.220 122.546 121.223 0.172 0.000 2.027 40 L HA -0.038 4.302 4.340 -0.000 0.000 0.206 40 L C 2.242 179.242 176.870 0.216 0.000 1.074 40 L CA 2.046 57.006 54.840 0.199 0.000 0.745 40 L CB -0.863 41.317 42.059 0.201 0.000 0.898 40 L HN 0.052 nan 8.230 nan 0.000 0.433 41 A N -0.156 122.774 122.820 0.183 0.000 1.917 41 A HA -0.234 4.086 4.320 -0.000 0.000 0.219 41 A C 2.477 180.137 177.584 0.128 0.000 1.182 41 A CA 2.251 54.367 52.037 0.132 0.000 0.633 41 A CB -1.339 17.712 19.000 0.085 0.000 0.819 41 A HN 0.631 nan 8.150 nan 0.000 0.448 42 A N -1.704 121.194 122.820 0.130 0.000 1.933 42 A HA -0.227 4.092 4.320 -0.000 0.000 0.218 42 A C 2.147 179.807 177.584 0.127 0.000 1.175 42 A CA 1.813 53.917 52.037 0.112 0.000 0.628 42 A CB -0.852 18.202 19.000 0.089 0.000 0.814 42 A HN 0.748 nan 8.150 nan 0.000 0.444 43 H N -0.007 119.104 119.070 0.069 0.000 2.333 43 H HA -0.075 4.481 4.556 -0.000 0.000 0.302 43 H C 2.006 177.355 175.328 0.036 0.000 1.075 43 H CA 2.023 58.094 56.048 0.038 0.000 1.348 43 H CB -0.185 29.609 29.762 0.053 0.000 1.393 43 H HN 0.445 nan 8.280 nan 0.000 0.509 44 T N 0.938 115.658 114.554 0.277 0.000 2.821 44 T HA -0.110 4.239 4.350 -0.000 0.000 0.267 44 T C 2.112 176.895 174.700 0.139 0.000 1.046 44 T CA 1.106 63.327 62.100 0.203 0.000 1.139 44 T CB -0.036 68.949 68.868 0.196 0.000 0.871 44 T HN 0.325 nan 8.240 nan 0.000 0.454 45 R N 1.030 121.617 120.500 0.145 0.000 2.091 45 R HA -0.072 4.267 4.340 -0.000 0.000 0.238 45 R C 2.596 179.095 176.300 0.332 0.000 1.136 45 R CA 1.461 57.692 56.100 0.219 0.000 0.959 45 R CB -0.442 30.001 30.300 0.239 0.000 0.856 45 R HN 0.392 nan 8.270 nan 0.000 0.437 46 A N 1.058 123.990 122.820 0.187 0.000 1.902 46 A HA -0.140 4.180 4.320 -0.000 0.000 0.217 46 A C 1.893 179.521 177.584 0.074 0.000 1.181 46 A CA 1.371 53.485 52.037 0.128 0.000 0.623 46 A CB -0.362 18.580 19.000 -0.096 0.000 0.818 46 A HN 0.333 nan 8.150 nan 0.000 0.443 47 E N -0.097 120.081 120.200 -0.036 0.000 2.153 47 E HA -0.138 4.212 4.350 -0.000 0.000 0.194 47 E C 2.244 178.868 176.600 0.041 0.000 0.988 47 E CA 1.206 57.533 56.400 -0.122 0.000 0.811 47 E CB -0.514 29.008 29.700 -0.296 0.000 0.746 47 E HN 0.564 nan 8.360 nan 0.000 0.466 48 S N -0.379 115.397 115.700 0.128 0.000 2.383 48 S HA -0.102 4.367 4.470 -0.000 0.000 0.227 48 S C 1.694 176.244 174.600 -0.083 0.000 1.026 48 S CA 0.712 58.971 58.200 0.099 0.000 0.981 48 S CB -0.188 63.048 63.200 0.060 0.000 0.818 48 S HN 0.157 nan 8.310 nan 0.000 0.472 49 F N 1.457 121.434 119.950 0.045 0.000 2.456 49 F HA 0.121 4.648 4.527 -0.001 0.000 0.298 49 F C 2.164 177.925 175.800 -0.065 0.000 1.104 49 F CA 0.621 58.617 58.000 -0.007 0.000 1.435 49 F CB -0.355 38.639 39.000 -0.009 0.000 1.078 49 F HN 0.175 nan 8.300 nan 0.000 0.546 50 D N -0.091 120.339 120.400 0.051 0.000 2.097 50 D HA -0.095 4.544 4.640 -0.000 0.000 0.195 50 D C 1.370 177.534 176.300 -0.227 0.000 0.989 50 D CA 0.978 54.901 54.000 -0.128 0.000 0.827 50 D CB -0.126 40.571 40.800 -0.173 0.000 0.966 50 D HN 0.055 nan 8.370 nan 0.000 0.456 54 H N 0.563 119.645 119.070 0.020 0.000 2.290 54 H HA 0.002 4.558 4.556 -0.000 0.000 0.298 54 H C 2.027 177.356 175.328 0.001 0.000 1.087 54 H CA 1.742 57.795 56.048 0.009 0.000 1.291 54 H CB 0.166 29.930 29.762 0.005 0.000 1.369 54 H HN 0.428 nan 8.280 nan 0.000 0.492 55 A N 0.929 123.824 122.820 0.125 0.000 1.917 55 A HA -0.295 4.025 4.320 -0.000 0.000 0.219 55 A C 2.174 179.803 177.584 0.074 0.000 1.182 55 A CA 2.116 54.181 52.037 0.045 0.000 0.633 55 A CB -0.528 18.471 19.000 -0.001 0.000 0.819 55 A HN 0.590 nan 8.150 nan 0.000 0.448 56 E N -0.346 119.908 120.200 0.091 0.000 2.107 56 E HA -0.185 4.165 4.350 -0.000 0.000 0.191 56 E C 1.922 178.570 176.600 0.080 0.000 0.982 56 E CA 1.155 57.611 56.400 0.095 0.000 0.809 56 E CB -0.122 29.623 29.700 0.074 0.000 0.756 56 E HN 0.754 nan 8.360 nan 0.000 0.459 57 E N 0.374 120.622 120.200 0.080 0.000 2.077 57 E HA -0.181 4.169 4.350 -0.000 0.000 0.193 57 E C 2.217 178.849 176.600 0.053 0.000 0.989 57 E CA 1.186 57.627 56.400 0.068 0.000 0.800 57 E CB -0.085 29.667 29.700 0.086 0.000 0.746 57 E HN 0.399 nan 8.360 nan 0.000 0.452 58 I N 1.106 121.705 120.570 0.048 0.000 2.226 58 I HA -0.247 3.922 4.170 -0.000 0.000 0.245 58 I C 2.423 178.563 176.117 0.039 0.000 1.100 58 I CA 1.136 62.451 61.300 0.026 0.000 1.374 58 I CB -0.529 37.471 38.000 0.001 0.000 1.057 58 I HN 0.098 nan 8.210 nan 0.000 0.413 59 T N 0.311 114.906 114.554 0.068 0.000 2.665 59 T HA -0.211 4.139 4.350 -0.000 0.000 0.268 59 T C 1.515 176.259 174.700 0.074 0.000 1.035 59 T CA 1.761 63.927 62.100 0.110 0.000 1.151 59 T CB -0.360 68.626 68.868 0.197 0.000 0.862 59 T HN 0.317 nan 8.240 nan 0.000 0.438 60 D N 0.505 120.940 120.400 0.059 0.000 2.092 60 D HA -0.085 4.555 4.640 -0.000 0.000 0.193 60 D C 2.367 178.686 176.300 0.032 0.000 0.994 60 D CA 1.087 55.111 54.000 0.041 0.000 0.828 60 D CB -0.338 40.484 40.800 0.036 0.000 0.963 60 D HN 0.111 nan 8.370 nan 0.000 0.450 61 R N 0.878 121.396 120.500 0.029 0.000 2.096 61 R HA -0.074 4.266 4.340 -0.000 0.000 0.240 61 R C 2.370 178.682 176.300 0.020 0.000 1.139 61 R CA 1.028 57.141 56.100 0.021 0.000 0.952 61 R CB -0.898 29.412 30.300 0.016 0.000 0.854 61 R HN 0.231 nan 8.270 nan 0.000 0.436 62 I N 0.077 120.662 120.570 0.025 0.000 2.163 62 I HA -0.324 3.846 4.170 -0.000 0.000 0.243 62 I C 2.171 178.303 176.117 0.026 0.000 1.085 62 I CA 1.413 62.728 61.300 0.025 0.000 1.347 62 I CB -0.314 37.705 38.000 0.033 0.000 1.044 62 I HN 0.179 nan 8.210 nan 0.000 0.408 63 L N 0.067 121.309 121.223 0.031 0.000 2.046 63 L HA -0.247 4.093 4.340 -0.000 0.000 0.208 63 L C 2.581 179.461 176.870 0.017 0.000 1.077 63 L CA 1.265 56.120 54.840 0.024 0.000 0.747 63 L CB -0.456 41.617 42.059 0.024 0.000 0.896 63 L HN 0.325 nan 8.230 nan 0.000 0.432 64 L N -0.279 120.954 121.223 0.016 0.000 2.046 64 L HA -0.211 4.129 4.340 -0.000 0.000 0.208 64 L C 2.167 179.043 176.870 0.010 0.000 1.077 64 L CA 1.252 56.099 54.840 0.012 0.000 0.747 64 L CB -0.022 42.044 42.059 0.013 0.000 0.896 64 L HN 0.242 nan 8.230 nan 0.000 0.432 65 L N -0.521 120.709 121.223 0.011 0.000 2.650 65 L HA -0.051 4.289 4.340 -0.000 0.000 0.235 65 L C 0.513 177.388 176.870 0.009 0.000 1.149 65 L CA 0.337 55.182 54.840 0.009 0.000 0.887 65 L CB -0.422 41.642 42.059 0.009 0.000 1.021 65 L HN 0.368 nan 8.230 nan 0.000 0.441 66 D N -0.214 120.193 120.400 0.010 0.000 3.017 66 D HA -0.123 4.516 4.640 -0.000 0.000 0.220 66 D C 0.489 176.795 176.300 0.011 0.000 1.141 66 D CA 0.905 54.911 54.000 0.009 0.000 0.848 66 D CB -0.795 40.009 40.800 0.007 0.000 1.102 66 D HN 0.431 nan 8.370 nan 0.000 0.427 67 G N -0.601 108.207 108.800 0.014 0.000 2.613 67 G HA2 0.584 4.544 3.960 -0.000 0.000 0.303 67 G HA3 0.584 4.544 3.960 -0.000 0.000 0.303 67 G C -0.850 174.063 174.900 0.022 0.000 1.312 67 G CA -0.693 44.417 45.100 0.016 0.000 1.036 67 G HN 0.290 nan 8.290 nan 0.000 0.513 68 L N 1.067 122.305 121.223 0.026 0.000 2.294 68 L HA 0.519 4.859 4.340 -0.000 0.000 0.283 68 L C -2.229 174.675 176.870 0.056 0.000 1.015 68 L CA -2.120 52.741 54.840 0.037 0.000 0.831 68 L CB 1.391 43.467 42.059 0.029 0.000 1.217 68 L HN 0.150 nan 8.230 nan 0.000 0.420 69 P HA 0.106 nan 4.420 nan 0.000 0.267 69 P C -0.975 176.427 177.300 0.170 0.000 1.205 69 P CA 0.007 63.189 63.100 0.137 0.000 0.765 69 P CB 0.364 32.216 31.700 0.253 0.000 0.828 70 N N 2.534 121.273 118.700 0.066 0.000 2.469 70 N HA 0.070 4.810 4.740 -0.000 0.000 0.239 70 N C -0.626 174.869 175.510 -0.025 0.000 1.053 70 N CA -0.042 53.032 53.050 0.040 0.000 0.937 70 N CB -0.138 38.341 38.487 -0.014 0.000 1.163 70 N HN 0.309 nan 8.380 nan 0.000 0.509 71 Y N 1.368 121.657 120.300 -0.018 0.000 2.555 71 Y HA 0.142 4.691 4.550 -0.000 0.000 0.259 71 Y C 1.655 177.541 175.900 -0.024 0.000 1.179 71 Y CA -0.147 57.939 58.100 -0.023 0.000 1.230 71 Y CB 0.634 39.080 38.460 -0.024 0.000 1.146 71 Y HN 0.538 nan 8.280 nan 0.000 0.526 72 Q N 0.809 120.656 119.800 0.077 0.000 2.373 72 Q HA 0.101 4.441 4.340 -0.000 0.000 0.210 72 Q C 0.556 176.561 176.000 0.007 0.000 0.913 72 Q CA 0.416 56.244 55.803 0.043 0.000 0.911 72 Q CB 0.474 29.233 28.738 0.034 0.000 1.040 72 Q HN 0.193 nan 8.270 nan 0.000 0.521 73 R N 0.570 121.060 120.500 -0.017 0.000 2.294 73 R HA 0.511 4.850 4.340 -0.000 0.000 0.319 73 R C -1.026 175.243 176.300 -0.052 0.000 0.984 73 R CA -0.293 55.788 56.100 -0.031 0.000 0.861 73 R CB 0.590 30.870 30.300 -0.032 0.000 1.104 73 R HN 0.180 nan 8.270 nan 0.000 0.451 74 I N 3.135 123.679 120.570 -0.044 0.000 2.530 74 I HA 0.386 4.555 4.170 -0.000 0.000 0.297 74 I C 0.977 177.066 176.117 -0.046 0.000 1.011 74 I CA -0.988 60.279 61.300 -0.055 0.000 1.107 74 I CB 2.095 40.065 38.000 -0.051 0.000 1.285 74 I HN 0.751 nan 8.210 nan 0.000 0.436 75 G N 2.358 111.127 108.800 -0.053 0.000 2.553 75 G HA2 0.168 4.128 3.960 -0.000 0.000 0.278 75 G HA3 0.168 4.128 3.960 -0.000 0.000 0.278 75 G C -0.368 174.513 174.900 -0.032 0.000 1.349 75 G CA -0.321 44.756 45.100 -0.039 0.000 1.037 75 G HN 0.490 nan 8.290 nan 0.000 0.508 76 S N -0.500 115.189 115.700 -0.019 0.000 2.416 76 S HA 0.315 4.785 4.470 -0.000 0.000 0.287 76 S C 0.055 174.647 174.600 -0.013 0.000 1.139 76 S CA -0.675 57.518 58.200 -0.011 0.000 1.058 76 S CB -0.131 63.070 63.200 0.002 0.000 0.967 76 S HN 0.297 nan 8.310 nan 0.000 0.495 77 L N 5.990 127.200 121.223 -0.021 0.000 2.455 77 L HA 0.301 4.641 4.340 -0.000 0.000 0.272 77 L C 0.919 177.792 176.870 0.006 0.000 1.174 77 L CA 0.677 55.501 54.840 -0.027 0.000 0.869 77 L CB 0.300 42.332 42.059 -0.045 0.000 1.130 77 L HN 0.586 nan 8.230 nan 0.000 0.474 78 R N 4.185 124.702 120.500 0.028 0.000 2.337 78 R HA 0.638 4.978 4.340 -0.000 0.000 0.319 78 R C -1.172 175.206 176.300 0.129 0.000 0.954 78 R CA -0.555 55.589 56.100 0.073 0.000 0.840 78 R CB 0.628 30.980 30.300 0.087 0.000 1.164 78 R HN 0.467 nan 8.270 nan 0.000 0.472 79 I N 2.817 123.473 120.570 0.144 0.000 2.339 79 I HA 0.315 4.485 4.170 -0.000 0.000 0.290 79 I C 0.709 177.000 176.117 0.290 0.000 0.994 79 I CA -0.707 60.758 61.300 0.274 0.000 1.191 79 I CB 1.990 40.074 38.000 0.141 0.000 1.343 79 I HN 0.810 nan 8.210 nan 0.000 0.458 80 G N 4.438 113.452 108.800 0.355 0.000 2.432 80 G HA2 0.229 4.189 3.960 -0.000 0.000 0.257 80 G HA3 0.229 4.189 3.960 -0.000 0.000 0.257 80 G C 0.285 175.298 174.900 0.188 0.000 1.238 80 G CA -0.291 44.881 45.100 0.120 0.000 0.838 80 G HN 0.600 nan 8.290 nan 0.000 0.547 81 Q N -0.304 119.607 119.800 0.185 0.000 2.247 81 Q HA 0.109 4.449 4.340 -0.000 0.000 0.211 81 Q C 0.957 177.051 176.000 0.158 0.000 0.861 81 Q CA 0.311 56.285 55.803 0.285 0.000 0.949 81 Q CB 0.746 29.583 28.738 0.165 0.000 1.115 81 Q HN 0.757 nan 8.270 nan 0.000 0.507 82 T N -4.357 110.227 114.554 0.049 0.000 2.864 82 T HA 0.498 4.848 4.350 -0.000 0.000 0.299 82 T C 1.050 175.674 174.700 -0.126 0.000 1.166 82 T CA -0.746 61.252 62.100 -0.169 0.000 1.007 82 T CB 0.873 69.644 68.868 -0.160 0.000 1.219 82 T HN -0.075 nan 8.240 nan 0.000 0.506 83 L N 0.389 121.474 121.223 -0.230 0.000 1.989 83 L HA -0.060 4.280 4.340 -0.000 0.000 0.211 83 L C 3.148 179.731 176.870 -0.479 0.000 1.071 83 L CA 1.692 56.298 54.840 -0.390 0.000 0.749 83 L CB -0.494 41.313 42.059 -0.420 0.000 0.890 83 L HN 0.790 nan 8.230 nan 0.000 0.431 84 R N 0.401 120.760 120.500 -0.235 0.000 2.091 84 R HA -0.215 4.125 4.340 -0.000 0.000 0.238 84 R C 2.113 178.368 176.300 -0.074 0.000 1.136 84 R CA 1.838 57.883 56.100 -0.091 0.000 0.959 84 R CB -0.116 30.143 30.300 -0.068 0.000 0.856 84 R HN 0.427 nan 8.270 nan 0.000 0.437 85 E N -0.037 120.106 120.200 -0.094 0.000 2.110 85 E HA -0.229 4.121 4.350 -0.000 0.000 0.193 85 E C 2.204 178.758 176.600 -0.077 0.000 0.988 85 E CA 1.366 57.738 56.400 -0.046 0.000 0.804 85 E CB 0.017 29.707 29.700 -0.016 0.000 0.745 85 E HN 0.505 nan 8.360 nan 0.000 0.458 86 Q N -0.304 119.347 119.800 -0.249 0.000 2.079 86 Q HA -0.150 4.189 4.340 -0.000 0.000 0.200 86 Q C 1.961 177.858 176.000 -0.173 0.000 0.974 86 Q CA 1.164 56.694 55.803 -0.453 0.000 0.840 86 Q CB -0.106 28.140 28.738 -0.821 0.000 0.898 86 Q HN 0.236 nan 8.270 nan 0.000 0.430 87 F N 1.230 121.124 119.950 -0.094 0.000 2.134 87 F HA -0.164 4.362 4.527 -0.000 0.000 0.299 87 F C 2.079 177.846 175.800 -0.055 0.000 1.097 87 F CA 1.188 59.135 58.000 -0.089 0.000 1.264 87 F CB -0.508 38.396 39.000 -0.159 0.000 1.001 87 F HN 0.111 nan 8.300 nan 0.000 0.479 88 E N -0.172 120.115 120.200 0.145 0.000 2.072 88 E HA -0.132 4.218 4.350 -0.000 0.000 0.191 88 E C 2.428 179.102 176.600 0.123 0.000 0.985 88 E CA 0.960 57.424 56.400 0.106 0.000 0.801 88 E CB -0.321 29.425 29.700 0.077 0.000 0.750 88 E HN 0.301 nan 8.360 nan 0.000 0.452 89 A N 1.582 124.486 122.820 0.140 0.000 1.908 89 A HA -0.234 4.085 4.320 -0.000 0.000 0.218 89 A C 1.654 179.379 177.584 0.234 0.000 1.181 89 A CA 1.880 54.032 52.037 0.191 0.000 0.627 89 A CB -0.379 18.778 19.000 0.262 0.000 0.818 89 A HN 0.115 nan 8.150 nan 0.000 0.445 90 D N -0.697 119.872 120.400 0.282 0.000 2.149 90 D HA -0.070 4.570 4.640 -0.000 0.000 0.201 90 D C 1.771 178.182 176.300 0.185 0.000 0.972 90 D CA 0.746 54.961 54.000 0.357 0.000 0.835 90 D CB -0.300 40.699 40.800 0.332 0.000 0.966 90 D HN 0.304 nan 8.370 nan 0.000 0.476 91 L N 1.020 122.269 121.223 0.044 0.000 2.093 91 L HA -0.016 4.324 4.340 -0.000 0.000 0.208 91 L C 2.169 178.916 176.870 -0.205 0.000 1.085 91 L CA 1.274 56.008 54.840 -0.178 0.000 0.755 91 L CB -0.858 41.109 42.059 -0.153 0.000 0.904 91 L HN -0.050 nan 8.230 nan 0.000 0.435 92 A N -0.339 122.512 122.820 0.053 0.000 1.883 92 A HA -0.279 4.041 4.320 -0.000 0.000 0.217 92 A C 2.383 180.046 177.584 0.131 0.000 1.186 92 A CA 2.258 54.395 52.037 0.166 0.000 0.624 92 A CB -1.012 18.082 19.000 0.156 0.000 0.822 92 A HN 0.548 nan 8.150 nan 0.000 0.444 93 I N -1.064 119.571 120.570 0.109 0.000 2.394 93 I HA -0.166 4.004 4.170 -0.000 0.000 0.251 93 I C 1.958 178.129 176.117 0.090 0.000 1.136 93 I CA 1.483 62.843 61.300 0.099 0.000 1.425 93 I CB -0.158 37.898 38.000 0.092 0.000 1.079 93 I HN 0.263 nan 8.210 nan 0.000 0.425 94 E N 0.395 120.626 120.200 0.051 0.000 2.150 94 E HA -0.200 4.149 4.350 -0.000 0.000 0.193 94 E C 2.004 178.611 176.600 0.012 0.000 0.985 94 E CA 1.246 57.657 56.400 0.020 0.000 0.814 94 E CB -0.366 29.300 29.700 -0.055 0.000 0.752 94 E HN 0.597 nan 8.360 nan 0.000 0.466 95 Y N 1.833 122.181 120.300 0.080 0.000 2.242 95 Y HA -0.126 4.424 4.550 -0.000 0.000 0.291 95 Y C 2.082 178.008 175.900 0.043 0.000 1.137 95 Y CA 0.719 58.851 58.100 0.053 0.000 1.181 95 Y CB -0.429 38.056 38.460 0.042 0.000 0.989 95 Y HN 0.006 nan 8.280 nan 0.000 0.527 96 D N -0.378 120.139 120.400 0.195 0.000 2.123 96 D HA -0.161 4.478 4.640 -0.000 0.000 0.196 96 D C 2.409 178.759 176.300 0.084 0.000 0.992 96 D CA 1.444 55.513 54.000 0.114 0.000 0.833 96 D CB -0.476 40.373 40.800 0.082 0.000 0.954 96 D HN 0.163 nan 8.370 nan 0.000 0.455 97 V N 1.565 121.526 119.914 0.079 0.000 2.255 97 V HA -0.250 3.870 4.120 -0.000 0.000 0.247 97 V C 2.755 178.883 176.094 0.057 0.000 1.051 97 V CA 1.290 63.622 62.300 0.053 0.000 1.018 97 V CB -0.591 31.263 31.823 0.052 0.000 0.641 97 V HN 0.224 nan 8.190 nan 0.000 0.445 98 L N 0.190 121.465 121.223 0.087 0.000 2.042 98 L HA -0.213 4.127 4.340 -0.000 0.000 0.210 98 L C 2.447 179.356 176.870 0.066 0.000 1.076 98 L CA 1.677 56.567 54.840 0.083 0.000 0.749 98 L CB -0.822 41.313 42.059 0.127 0.000 0.893 98 L HN 0.423 nan 8.230 nan 0.000 0.432 99 N N -0.090 118.654 118.700 0.073 0.000 2.244 99 N HA -0.177 4.563 4.740 -0.000 0.000 0.183 99 N C 1.874 177.403 175.510 0.032 0.000 1.016 99 N CA 1.010 54.090 53.050 0.049 0.000 0.866 99 N CB -0.222 38.295 38.487 0.050 0.000 0.980 99 N HN 0.342 nan 8.380 nan 0.000 0.430 100 R N 0.452 120.970 120.500 0.030 0.000 2.080 100 R HA 0.144 4.484 4.340 -0.000 0.000 0.222 100 R C 1.852 178.158 176.300 0.010 0.000 1.107 100 R CA 0.489 56.599 56.100 0.016 0.000 0.980 100 R CB -0.079 30.228 30.300 0.012 0.000 0.879 100 R HN 0.123 nan 8.270 nan 0.000 0.439 101 L N 0.588 121.818 121.223 0.012 0.000 2.179 101 L HA -0.010 4.330 4.340 -0.000 0.000 0.208 101 L C 2.352 179.226 176.870 0.007 0.000 1.096 101 L CA 0.977 55.819 54.840 0.003 0.000 0.779 101 L CB -0.293 41.764 42.059 -0.004 0.000 0.922 101 L HN 0.167 nan 8.230 nan 0.000 0.443 102 K N 0.426 120.835 120.400 0.015 0.000 2.001 102 K HA -0.185 4.135 4.320 -0.000 0.000 0.214 102 K C -0.262 176.344 176.600 0.009 0.000 1.050 102 K CA 1.769 58.065 56.287 0.014 0.000 0.934 102 K CB -1.172 31.341 32.500 0.020 0.000 0.718 102 K HN 0.267 nan 8.250 nan 0.000 0.443 103 P HA -0.085 nan 4.420 nan 0.000 0.219 103 P C 1.261 178.563 177.300 0.004 0.000 1.150 103 P CA 1.366 64.470 63.100 0.006 0.000 0.814 103 P CB -0.180 31.524 31.700 0.006 0.000 0.787 104 G N 0.255 109.056 108.800 0.003 0.000 2.440 104 G HA2 -0.245 3.714 3.960 -0.000 0.000 0.218 104 G HA3 -0.245 3.714 3.960 -0.000 0.000 0.218 104 G C 1.528 176.427 174.900 -0.001 0.000 1.154 104 G CA 0.638 45.738 45.100 -0.001 0.000 0.767 104 G HN 0.238 nan 8.290 nan 0.000 0.552 105 I N 0.500 121.069 120.570 -0.001 0.000 2.179 105 I HA -0.094 4.075 4.170 -0.000 0.000 0.242 105 I C 1.701 177.819 176.117 0.001 0.000 1.088 105 I CA -0.010 61.290 61.300 -0.001 0.000 1.357 105 I CB -0.480 37.521 38.000 0.001 0.000 1.051 105 I HN -0.046 nan 8.210 nan 0.000 0.409 109 R N 1.497 121.998 120.500 0.002 0.000 2.115 109 R HA -0.049 4.291 4.340 -0.000 0.000 0.226 109 R C 1.660 177.962 176.300 0.002 0.000 1.100 109 R CA 1.329 57.430 56.100 0.002 0.000 0.980 109 R CB -0.153 30.148 30.300 0.003 0.000 0.875 109 R HN 0.651 nan 8.270 nan 0.000 0.445 110 E N 0.634 120.835 120.200 0.002 0.000 2.110 110 E HA -0.132 4.218 4.350 -0.000 0.000 0.193 110 E C 1.518 178.119 176.600 0.002 0.000 0.988 110 E CA 0.865 57.266 56.400 0.002 0.000 0.804 110 E CB 0.166 29.867 29.700 0.002 0.000 0.745 110 E HN 0.090 nan 8.360 nan 0.000 0.458 111 K N 0.342 120.743 120.400 0.002 0.000 2.525 111 K HA -0.031 4.289 4.320 -0.000 0.000 0.192 111 K C 0.197 176.798 176.600 0.002 0.000 1.029 111 K CA 0.368 56.656 56.287 0.002 0.000 1.029 111 K CB 0.217 32.718 32.500 0.001 0.000 0.814 111 K HN 0.205 nan 8.250 nan 0.000 0.503 112 Q N 0.526 120.327 119.800 0.002 0.000 2.503 112 Q HA -0.174 4.166 4.340 -0.000 0.000 0.267 112 Q C -0.551 175.451 176.000 0.003 0.000 1.030 112 Q CA 0.720 56.524 55.803 0.002 0.000 1.041 112 Q CB -1.335 27.405 28.738 0.002 0.000 1.406 112 Q HN 0.190 nan 8.270 nan 0.000 0.524 113 D N 0.465 120.866 120.400 0.002 0.000 2.499 113 D HA 0.138 4.778 4.640 -0.000 0.000 0.225 113 D C 1.158 177.459 176.300 0.003 0.000 1.124 113 D CA 0.538 54.539 54.000 0.003 0.000 0.938 113 D CB 0.626 41.427 40.800 0.002 0.000 1.014 113 D HN 0.267 nan 8.370 nan 0.000 0.517 114 T N -0.997 113.559 114.554 0.003 0.000 2.985 114 T HA -0.098 4.251 4.350 -0.000 0.000 0.266 114 T C 1.700 176.402 174.700 0.004 0.000 1.076 114 T CA 0.861 62.964 62.100 0.004 0.000 1.135 114 T CB -0.182 68.688 68.868 0.004 0.000 0.890 114 T HN 0.168 nan 8.240 nan 0.000 0.480 115 T N 2.257 116.814 114.554 0.005 0.000 2.746 115 T HA -0.066 4.284 4.350 -0.000 0.000 0.267 115 T C 2.355 177.057 174.700 0.005 0.000 1.039 115 T CA 1.541 63.644 62.100 0.006 0.000 1.142 115 T CB -0.561 68.311 68.868 0.007 0.000 0.866 115 T HN 0.437 nan 8.240 nan 0.000 0.444 116 S N 1.272 116.974 115.700 0.003 0.000 2.383 116 S HA 0.013 4.483 4.470 -0.000 0.000 0.227 116 S C 2.585 177.183 174.600 -0.003 0.000 1.026 116 S CA 0.870 59.071 58.200 0.000 0.000 0.981 116 S CB -0.513 62.687 63.200 -0.000 0.000 0.818 116 S HN 0.592 nan 8.310 nan 0.000 0.472 117 A N 1.215 124.034 122.820 -0.001 0.000 1.877 117 A HA -0.056 4.264 4.320 -0.000 0.000 0.216 117 A C 2.326 179.908 177.584 -0.002 0.000 1.186 117 A CA 1.573 53.609 52.037 -0.002 0.000 0.620 117 A CB -0.938 18.062 19.000 0.001 0.000 0.822 117 A HN 0.345 nan 8.150 nan 0.000 0.443 118 V N -0.146 119.769 119.914 0.001 0.000 2.407 118 V HA -0.238 3.882 4.120 -0.000 0.000 0.248 118 V C 2.505 178.600 176.094 0.001 0.000 1.055 118 V CA 1.910 64.212 62.300 0.003 0.000 1.049 118 V CB -0.881 30.946 31.823 0.007 0.000 0.662 118 V HN 0.611 nan 8.190 nan 0.000 0.455 119 L N -0.213 121.009 121.223 -0.001 0.000 2.042 119 L HA -0.152 4.188 4.340 -0.000 0.000 0.210 119 L C 2.164 179.016 176.870 -0.029 0.000 1.076 119 L CA 1.974 56.811 54.840 -0.006 0.000 0.749 119 L CB -0.432 41.626 42.059 -0.003 0.000 0.893 119 L HN 0.218 nan 8.230 nan 0.000 0.432 120 L N -1.008 120.197 121.223 -0.030 0.000 2.156 120 L HA -0.119 4.220 4.340 -0.000 0.000 0.208 120 L C 2.470 179.319 176.870 -0.035 0.000 1.095 120 L CA 1.011 55.824 54.840 -0.044 0.000 0.770 120 L CB -0.657 41.383 42.059 -0.031 0.000 0.914 120 L HN 0.323 nan 8.230 nan 0.000 0.439 121 E N 0.838 121.028 120.200 -0.016 0.000 2.085 121 E HA -0.257 4.093 4.350 -0.000 0.000 0.194 121 E C 2.556 179.154 176.600 -0.003 0.000 0.994 121 E CA 1.768 58.166 56.400 -0.005 0.000 0.801 121 E CB -0.131 29.571 29.700 0.003 0.000 0.743 121 E HN 0.515 nan 8.360 nan 0.000 0.453 122 K N 1.240 121.637 120.400 -0.004 0.000 2.097 122 K HA -0.100 4.220 4.320 -0.000 0.000 0.205 122 K C 1.815 178.412 176.600 -0.004 0.000 1.050 122 K CA 1.337 57.631 56.287 0.012 0.000 0.938 122 K CB -0.899 31.618 32.500 0.028 0.000 0.718 122 K HN 0.090 nan 8.250 nan 0.000 0.442 123 I N 0.671 121.187 120.570 -0.089 0.000 2.226 123 I HA -0.237 3.933 4.170 -0.000 0.000 0.245 123 I C 2.364 178.430 176.117 -0.084 0.000 1.100 123 I CA 1.122 62.285 61.300 -0.228 0.000 1.374 123 I CB -0.332 37.445 38.000 -0.372 0.000 1.057 123 I HN 0.122 nan 8.210 nan 0.000 0.413 124 V N 1.330 121.221 119.914 -0.038 0.000 2.287 124 V HA -0.329 3.791 4.120 -0.000 0.000 0.248 124 V C 2.798 178.914 176.094 0.037 0.000 1.053 124 V CA 2.075 64.379 62.300 0.008 0.000 1.027 124 V CB -1.040 30.790 31.823 0.012 0.000 0.646 124 V HN 0.504 nan 8.190 nan 0.000 0.447 125 A N -0.049 122.792 122.820 0.036 0.000 1.908 125 A HA -0.287 4.033 4.320 -0.000 0.000 0.218 125 A C 1.990 179.620 177.584 0.076 0.000 1.181 125 A CA 2.232 54.300 52.037 0.052 0.000 0.627 125 A CB -0.677 18.351 19.000 0.046 0.000 0.818 125 A HN 0.561 nan 8.150 nan 0.000 0.445 126 D N -0.324 120.133 120.400 0.096 0.000 2.144 126 D HA -0.098 4.542 4.640 -0.000 0.000 0.200 126 D C 1.879 178.273 176.300 0.156 0.000 0.978 126 D CA 1.203 55.287 54.000 0.140 0.000 0.833 126 D CB -0.252 40.695 40.800 0.244 0.000 0.961 126 D HN 0.443 nan 8.370 nan 0.000 0.470 127 E N 0.781 121.068 120.200 0.144 0.000 2.208 127 E HA -0.088 4.262 4.350 -0.000 0.000 0.193 127 E C 1.916 178.602 176.600 0.143 0.000 0.988 127 E CA 0.367 56.867 56.400 0.166 0.000 0.828 127 E CB -0.170 29.607 29.700 0.127 0.000 0.763 127 E HN 0.497 nan 8.360 nan 0.000 0.478 128 E N 0.873 121.139 120.200 0.109 0.000 2.153 128 E HA -0.152 4.198 4.350 -0.000 0.000 0.194 128 E C 1.832 178.492 176.600 0.100 0.000 0.988 128 E CA 0.790 57.246 56.400 0.093 0.000 0.811 128 E CB 0.041 29.787 29.700 0.077 0.000 0.746 128 E HN 0.361 nan 8.360 nan 0.000 0.466 129 E N -0.333 119.939 120.200 0.120 0.000 2.152 129 E HA -0.150 4.200 4.350 -0.000 0.000 0.192 129 E C 2.023 178.738 176.600 0.192 0.000 0.983 129 E CA 0.534 57.012 56.400 0.130 0.000 0.818 129 E CB -0.083 29.685 29.700 0.113 0.000 0.758 129 E HN 0.400 nan 8.360 nan 0.000 0.467 130 H N 0.828 119.951 119.070 0.088 0.000 2.363 130 H HA -0.006 4.549 4.556 -0.000 0.000 0.301 130 H C 2.237 177.631 175.328 0.110 0.000 1.074 130 H CA 0.798 56.913 56.048 0.112 0.000 1.354 130 H CB 0.208 30.018 29.762 0.080 0.000 1.397 130 H HN 0.082 nan 8.280 nan 0.000 0.516 131 I N 0.866 121.437 120.570 0.001 0.000 2.151 131 I HA -0.302 3.867 4.170 -0.000 0.000 0.243 131 I C 2.376 178.445 176.117 -0.081 0.000 1.080 131 I CA 1.875 63.103 61.300 -0.120 0.000 1.339 131 I CB -0.316 37.642 38.000 -0.070 0.000 1.039 131 I HN 0.344 nan 8.210 nan 0.000 0.409 132 D N 0.126 120.529 120.400 0.005 0.000 2.117 132 D HA -0.298 4.341 4.640 -0.000 0.000 0.197 132 D C 2.182 178.466 176.300 -0.027 0.000 0.987 132 D CA 1.402 55.404 54.000 0.004 0.000 0.829 132 D CB -0.237 40.591 40.800 0.046 0.000 0.961 132 D HN 0.411 nan 8.370 nan 0.000 0.460 133 Y N 0.760 121.006 120.300 -0.090 0.000 2.128 133 Y HA -0.169 4.380 4.550 -0.000 0.000 0.284 133 Y C 1.942 177.687 175.900 -0.259 0.000 1.154 133 Y CA 1.655 59.682 58.100 -0.121 0.000 1.149 133 Y CB -0.486 37.962 38.460 -0.020 0.000 0.976 133 Y HN 0.049 nan 8.280 nan 0.000 0.505 134 L N 0.175 121.106 121.223 -0.487 0.000 2.017 134 L HA -0.202 4.138 4.340 -0.000 0.000 0.208 134 L C 2.489 179.027 176.870 -0.553 0.000 1.073 134 L CA 1.859 56.301 54.840 -0.664 0.000 0.745 134 L CB -0.561 41.250 42.059 -0.414 0.000 0.894 134 L HN 0.291 nan 8.230 nan 0.000 0.432 135 E N -0.672 119.332 120.200 -0.328 0.000 2.110 135 E HA -0.184 4.165 4.350 -0.000 0.000 0.193 135 E C 2.060 178.502 176.600 -0.265 0.000 0.988 135 E CA 1.681 57.947 56.400 -0.222 0.000 0.804 135 E CB -0.064 29.577 29.700 -0.098 0.000 0.745 135 E HN 0.460 nan 8.360 nan 0.000 0.458 136 T N 1.146 115.520 114.554 -0.300 0.000 2.821 136 T HA -0.131 4.219 4.350 -0.000 0.000 0.267 136 T C 1.733 176.211 174.700 -0.369 0.000 1.046 136 T CA 0.827 62.765 62.100 -0.270 0.000 1.139 136 T CB -0.039 68.702 68.868 -0.211 0.000 0.871 136 T HN 0.058 nan 8.240 nan 0.000 0.454 137 Q N 0.555 119.980 119.800 -0.625 0.000 2.079 137 Q HA 0.047 4.387 4.340 -0.000 0.000 0.200 137 Q C 2.347 177.946 176.000 -0.669 0.000 0.974 137 Q CA 0.861 56.213 55.803 -0.751 0.000 0.840 137 Q CB -0.728 27.174 28.738 -1.393 0.000 0.898 137 Q HN 0.344 nan 8.270 nan 0.000 0.430 138 L N 1.104 121.998 121.223 -0.547 0.000 2.083 138 L HA -0.143 4.196 4.340 -0.000 0.000 0.209 138 L C 2.223 178.938 176.870 -0.259 0.000 1.083 138 L CA 1.633 56.270 54.840 -0.338 0.000 0.752 138 L CB -0.960 40.969 42.059 -0.217 0.000 0.899 138 L HN 0.311 nan 8.230 nan 0.000 0.433 139 E N -0.872 119.191 120.200 -0.229 0.000 2.072 139 E HA -0.119 4.231 4.350 -0.000 0.000 0.191 139 E C 1.143 177.658 176.600 -0.142 0.000 0.985 139 E CA 0.182 56.490 56.400 -0.154 0.000 0.801 139 E CB 0.114 29.739 29.700 -0.126 0.000 0.750 139 E HN 0.299 nan 8.360 nan 0.000 0.452 143 K N 0.852 121.228 120.400 -0.039 0.000 2.062 143 K HA 0.160 4.479 4.320 -0.000 0.000 0.205 143 K C 1.961 178.562 176.600 0.000 0.000 1.051 143 K CA 0.863 57.139 56.287 -0.018 0.000 0.941 143 K CB 0.336 32.826 32.500 -0.016 0.000 0.719 143 K HN 0.120 nan 8.250 nan 0.000 0.440 144 L N -0.419 120.815 121.223 0.019 0.000 2.354 144 L HA 0.154 4.493 4.340 -0.000 0.000 0.212 144 L C 0.838 177.730 176.870 0.036 0.000 1.091 144 L CA 0.184 55.049 54.840 0.042 0.000 0.828 144 L CB -0.226 41.888 42.059 0.092 0.000 0.973 144 L HN 0.330 nan 8.230 nan 0.000 0.461 145 G N 0.354 109.167 108.800 0.023 0.000 2.663 145 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.686 145 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.686 145 G C 0.059 174.980 174.900 0.036 0.000 1.246 145 G CA -0.355 44.754 45.100 0.015 0.000 0.795 145 G HN 0.153 nan 8.290 nan 0.000 0.627 146 E N 0.504 120.710 120.200 0.011 0.000 2.031 146 E HA -0.127 4.223 4.350 -0.000 0.000 0.193 146 E C 2.273 178.911 176.600 0.063 0.000 0.994 146 E CA 1.812 58.222 56.400 0.016 0.000 0.800 146 E CB 0.023 29.709 29.700 -0.024 0.000 0.752 146 E HN 0.668 nan 8.360 nan 0.000 0.447 147 E N 0.844 121.072 120.200 0.046 0.000 2.051 147 E HA -0.196 4.154 4.350 -0.000 0.000 0.192 147 E C 1.937 178.579 176.600 0.070 0.000 0.991 147 E CA 0.675 57.109 56.400 0.057 0.000 0.799 147 E CB -0.197 29.525 29.700 0.037 0.000 0.748 147 E HN 0.056 nan 8.360 nan 0.000 0.449 148 L N -0.183 121.078 121.223 0.064 0.000 2.083 148 L HA -0.155 4.185 4.340 -0.000 0.000 0.209 148 L C 2.136 179.043 176.870 0.061 0.000 1.083 148 L CA 1.694 56.566 54.840 0.053 0.000 0.752 148 L CB -0.677 41.408 42.059 0.045 0.000 0.899 148 L HN 0.237 nan 8.230 nan 0.000 0.433 149 Y N -0.722 119.565 120.300 -0.021 0.000 2.200 149 Y HA -0.221 4.328 4.550 -0.000 0.000 0.290 149 Y C 2.568 178.445 175.900 -0.038 0.000 1.137 149 Y CA 1.857 59.937 58.100 -0.033 0.000 1.163 149 Y CB -0.196 38.235 38.460 -0.048 0.000 0.988 149 Y HN 0.178 nan 8.280 nan 0.000 0.518 150 S N 0.447 116.210 115.700 0.106 0.000 2.382 150 S HA -0.208 4.262 4.470 -0.000 0.000 0.228 150 S C 2.152 176.786 174.600 0.056 0.000 1.027 150 S CA 1.033 59.230 58.200 -0.004 0.000 0.991 150 S CB -0.720 62.517 63.200 0.061 0.000 0.823 150 S HN 0.627 nan 8.310 nan 0.000 0.469 151 A N 1.084 123.937 122.820 0.055 0.000 2.121 151 A HA -0.054 4.265 4.320 -0.000 0.000 0.218 151 A C 1.868 179.452 177.584 0.000 0.000 1.154 151 A CA 0.835 52.908 52.037 0.060 0.000 0.679 151 A CB -0.246 18.779 19.000 0.041 0.000 0.795 151 A HN 0.342 nan 8.150 nan 0.000 0.458 152 Q N -1.273 118.464 119.800 -0.104 0.000 2.444 152 Q HA 0.048 4.388 4.340 -0.000 0.000 0.206 152 Q C 1.197 177.122 176.000 -0.124 0.000 0.948 152 Q CA 0.558 56.274 55.803 -0.144 0.000 0.946 152 Q CB -0.492 28.091 28.738 -0.258 0.000 1.027 152 Q HN 0.703 nan 8.270 nan 0.000 0.513 153 C N 0.121 119.387 119.300 -0.056 0.000 3.183 153 C HA 0.283 4.742 4.460 -0.000 0.000 0.285 153 C C 1.098 176.214 174.990 0.209 0.000 1.313 153 C CA -0.673 58.374 59.018 0.048 0.000 1.711 153 C CB -0.337 27.401 27.740 -0.003 0.000 2.135 153 C HN 0.230 nan 8.230 nan 0.000 0.651 154 V N 0.070 120.089 119.914 0.175 0.000 3.093 154 V HA 0.831 4.950 4.120 -0.000 0.000 0.320 154 V C 0.192 176.328 176.094 0.071 0.000 1.093 154 V CA -0.362 62.020 62.300 0.136 0.000 1.016 154 V CB 1.298 33.184 31.823 0.105 0.000 1.096 154 V HN 0.279 nan 8.190 nan 0.000 0.452 155 S N 1.778 117.508 115.700 0.049 0.000 2.707 155 S HA 0.659 5.129 4.470 -0.000 0.000 0.276 155 S C -0.202 174.412 174.600 0.022 0.000 1.179 155 S CA -0.943 57.277 58.200 0.033 0.000 0.992 155 S CB 0.830 64.046 63.200 0.028 0.000 1.030 155 S HN 0.807 nan 8.310 nan 0.000 0.554 156 R N 1.275 121.785 120.500 0.017 0.000 2.320 156 R HA 0.495 4.835 4.340 -0.000 0.000 0.319 156 R C -2.536 173.769 176.300 0.009 0.000 0.969 156 R CA -1.427 54.680 56.100 0.012 0.000 0.857 156 R CB 0.692 30.998 30.300 0.011 0.000 1.160 156 R HN 0.551 nan 8.270 nan 0.000 0.491 157 P HA 0.282 nan 4.420 nan 0.000 0.274 157 P C -2.633 174.670 177.300 0.005 0.000 1.256 157 P CA -1.774 61.329 63.100 0.005 0.000 0.795 157 P CB -0.021 31.680 31.700 0.002 0.000 1.038 158 P HA 0.106 nan 4.420 nan 0.000 0.267 158 P C -0.061 177.232 177.300 -0.011 0.000 1.200 158 P CA 0.293 63.389 63.100 -0.006 0.000 0.772 158 P CB 0.420 32.109 31.700 -0.019 0.000 0.855 159 T N 0.238 114.784 114.554 -0.013 0.000 2.573 159 T HA 0.691 5.041 4.350 -0.000 0.000 0.259 159 T C -0.512 174.175 174.700 -0.022 0.000 0.886 159 T CA -0.284 61.809 62.100 -0.012 0.000 1.110 159 T CB 0.581 69.448 68.868 -0.001 0.000 1.421 159 T HN 0.477 nan 8.240 nan 0.000 0.523 160 S N -0.651 115.040 115.700 -0.015 0.000 2.732 160 S HA 0.723 5.193 4.470 -0.000 0.000 0.293 160 S C 1.203 175.795 174.600 -0.012 0.000 1.159 160 S CA -0.097 58.091 58.200 -0.019 0.000 0.847 160 S CB 0.840 64.030 63.200 -0.018 0.000 1.169 160 S HN 0.950 nan 8.310 nan 0.000 0.501 161 A N -0.981 121.828 122.820 -0.018 0.000 2.070 161 A HA 0.403 4.723 4.320 -0.000 0.000 0.220 161 A C 0.914 178.493 177.584 -0.007 0.000 1.159 161 A CA 1.528 53.555 52.037 -0.017 0.000 0.656 161 A CB -1.052 17.928 19.000 -0.033 0.000 0.800 161 A HN 1.569 nan 8.150 nan 0.000 0.453 162 W N 0.000 121.296 121.300 -0.006 0.000 2.388 162 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 162 W CA 0.000 57.344 57.345 -0.001 0.000 1.226 162 W CB 0.000 29.459 29.460 -0.001 0.000 1.126 162 W HN 0.000 nan 8.180 nan 0.000 0.535