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 2xcc_1_A DATA FIRST_RESID 25 DATA SEQUENCE LAMLRGLSED TLEQLYALGF NQYQAGKWDD AQKIFQALCM LDHYDARYFL DATA SEQUENCE GLGACRQSLG LYEQALQSYS YGALMDINEP RFPFHAAECH LQLGDLDGAE DATA SEQUENCE SGFYSARALA AAQPAHEALA ARAGAMLEAV TAR 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 25 L HA 0.000 nan 4.340 nan 0.000 0.249 25 L C 0.000 176.875 176.870 0.008 0.000 1.165 25 L CA 0.000 54.843 54.840 0.004 0.000 0.813 25 L CB 0.000 42.066 42.059 0.012 0.000 0.961 26 A N 1.197 124.020 122.820 0.006 0.000 1.835 26 A HA -0.030 4.291 4.320 0.001 0.000 0.215 26 A C 2.174 179.762 177.584 0.007 0.000 1.199 26 A CA 2.810 54.852 52.037 0.008 0.000 0.615 26 A CB -0.661 18.343 19.000 0.006 0.000 0.838 26 A HN 1.616 nan 8.150 nan 0.000 0.444 27 M N -2.242 117.359 119.600 0.002 0.000 2.618 27 M HA 0.327 4.807 4.480 0.001 0.000 0.240 27 M C 0.837 177.138 176.300 0.000 0.000 1.123 27 M CA 0.908 56.209 55.300 0.002 0.000 1.060 27 M CB 0.150 32.750 32.600 -0.000 0.000 1.535 27 M HN 0.109 nan 8.290 nan 0.000 0.507 28 L N 1.368 122.590 121.223 -0.001 0.000 2.607 28 L HA 0.310 4.650 4.340 0.001 0.000 0.228 28 L C 1.133 178.003 176.870 -0.000 0.000 1.123 28 L CA 0.226 55.063 54.840 -0.005 0.000 0.890 28 L CB -0.609 41.442 42.059 -0.014 0.000 1.103 28 L HN 0.406 nan 8.230 nan 0.000 0.468 29 R N -0.260 120.244 120.500 0.007 0.000 2.615 29 R HA 0.407 4.748 4.340 0.001 0.000 0.270 29 R C 0.789 177.097 176.300 0.013 0.000 1.081 29 R CA 0.604 56.712 56.100 0.013 0.000 1.154 29 R CB -0.112 30.201 30.300 0.021 0.000 1.063 29 R HN 0.169 nan 8.270 nan 0.000 0.519 30 G N 0.674 109.483 108.800 0.016 0.000 2.176 30 G HA2 -0.242 3.719 3.960 0.001 0.000 0.253 30 G HA3 -0.242 3.719 3.960 0.001 0.000 0.253 30 G C 0.152 175.061 174.900 0.015 0.000 0.979 30 G CA 0.274 45.384 45.100 0.016 0.000 0.641 30 G HN 0.483 nan 8.290 nan 0.000 0.530 31 L N 1.822 123.054 121.223 0.014 0.000 2.483 31 L HA 0.425 4.765 4.340 0.001 0.000 0.275 31 L C 1.578 178.461 176.870 0.022 0.000 1.220 31 L CA 0.344 55.193 54.840 0.014 0.000 0.833 31 L CB 0.722 42.787 42.059 0.010 0.000 1.102 31 L HN 0.488 nan 8.230 nan 0.000 0.490 32 S N 0.361 116.074 115.700 0.022 0.000 2.617 32 S HA 0.093 4.563 4.470 0.001 0.000 0.269 32 S C 0.873 175.495 174.600 0.036 0.000 1.292 32 S CA -0.602 57.614 58.200 0.027 0.000 1.010 32 S CB 1.452 64.666 63.200 0.023 0.000 0.944 32 S HN 0.727 nan 8.310 nan 0.000 0.536 33 E N 1.101 121.325 120.200 0.040 0.000 2.108 33 E HA -0.276 4.074 4.350 0.001 0.000 0.203 33 E C 1.028 177.661 176.600 0.054 0.000 1.022 33 E CA 2.424 58.853 56.400 0.049 0.000 0.823 33 E CB -0.293 29.430 29.700 0.039 0.000 0.744 33 E HN 0.831 nan 8.360 nan 0.000 0.456 34 D N -0.931 119.495 120.400 0.042 0.000 2.149 34 D HA -0.150 4.490 4.640 0.001 0.000 0.198 34 D C 1.868 178.196 176.300 0.048 0.000 0.990 34 D CA 1.707 55.732 54.000 0.042 0.000 0.839 34 D CB -0.607 40.211 40.800 0.031 0.000 0.948 34 D HN 0.182 nan 8.370 nan 0.000 0.460 35 T N 0.609 115.188 114.554 0.041 0.000 2.770 35 T HA 0.038 4.388 4.350 0.001 0.000 0.258 35 T C 2.179 176.907 174.700 0.046 0.000 1.039 35 T CA 0.299 62.420 62.100 0.034 0.000 1.143 35 T CB -0.374 68.507 68.868 0.021 0.000 0.866 35 T HN 0.070 nan 8.240 nan 0.000 0.428 36 L N 0.994 122.251 121.223 0.056 0.000 2.021 36 L HA -0.213 4.127 4.340 0.001 0.000 0.215 36 L C 2.775 179.734 176.870 0.148 0.000 1.074 36 L CA 1.598 56.487 54.840 0.082 0.000 0.760 36 L CB -0.574 41.549 42.059 0.107 0.000 0.889 36 L HN 0.259 nan 8.230 nan 0.000 0.433 37 E N 0.335 120.623 120.200 0.147 0.000 2.058 37 E HA -0.268 4.083 4.350 0.001 0.000 0.194 37 E C 2.197 178.914 176.600 0.196 0.000 0.997 37 E CA 1.661 58.177 56.400 0.193 0.000 0.801 37 E CB -0.117 29.662 29.700 0.131 0.000 0.746 37 E HN 0.423 nan 8.360 nan 0.000 0.450 38 Q N -0.775 119.092 119.800 0.113 0.000 2.224 38 Q HA -0.079 4.262 4.340 0.001 0.000 0.203 38 Q C 2.062 178.097 176.000 0.059 0.000 0.970 38 Q CA 0.874 56.724 55.803 0.078 0.000 0.865 38 Q CB -0.069 28.696 28.738 0.045 0.000 0.922 38 Q HN 0.267 nan 8.270 nan 0.000 0.445 39 L N -0.275 120.981 121.223 0.056 0.000 2.056 39 L HA -0.179 4.162 4.340 0.001 0.000 0.207 39 L C 2.094 178.965 176.870 0.001 0.000 1.078 39 L CA 1.676 56.516 54.840 -0.001 0.000 0.749 39 L CB -0.704 41.336 42.059 -0.032 0.000 0.901 39 L HN 0.229 nan 8.230 nan 0.000 0.433 40 Y N 0.470 120.759 120.300 -0.019 0.000 2.070 40 Y HA -0.266 4.284 4.550 0.001 0.000 0.280 40 Y C 2.402 178.378 175.900 0.128 0.000 1.148 40 Y CA 1.932 60.072 58.100 0.067 0.000 1.125 40 Y CB -1.003 37.627 38.460 0.283 0.000 0.975 40 Y HN 0.210 nan 8.280 nan 0.000 0.492 41 A N 1.265 124.038 122.820 -0.078 0.000 1.927 41 A HA -0.255 4.065 4.320 0.001 0.000 0.220 41 A C 2.496 180.075 177.584 -0.008 0.000 1.185 41 A CA 2.034 54.020 52.037 -0.085 0.000 0.639 41 A CB -1.450 17.561 19.000 0.018 0.000 0.820 41 A HN 0.706 nan 8.150 nan 0.000 0.451 42 L N -0.708 120.497 121.223 -0.029 0.000 2.012 42 L HA -0.165 4.175 4.340 0.001 0.000 0.210 42 L C 2.528 179.343 176.870 -0.092 0.000 1.073 42 L CA 1.951 56.762 54.840 -0.049 0.000 0.748 42 L CB -0.838 41.184 42.059 -0.062 0.000 0.891 42 L HN 0.445 nan 8.230 nan 0.000 0.431 43 G N -0.722 107.948 108.800 -0.218 0.000 2.418 43 G HA2 -0.368 3.592 3.960 0.001 0.000 0.217 43 G HA3 -0.368 3.592 3.960 0.001 0.000 0.217 43 G C 1.408 176.298 174.900 -0.016 0.000 1.158 43 G CA 0.828 45.682 45.100 -0.409 0.000 0.771 43 G HN 0.458 nan 8.290 nan 0.000 0.545 44 F N 2.429 122.344 119.950 -0.058 0.000 2.134 44 F HA -0.084 4.443 4.527 0.000 0.000 0.299 44 F C 2.369 178.250 175.800 0.136 0.000 1.097 44 F CA 1.683 59.759 58.000 0.126 0.000 1.264 44 F CB -0.160 38.728 39.000 -0.188 0.000 1.001 44 F HN 0.066 nan 8.300 nan 0.000 0.479 45 N N 0.065 118.786 118.700 0.035 0.000 2.244 45 N HA -0.147 4.594 4.740 0.001 0.000 0.183 45 N C 1.678 177.137 175.510 -0.086 0.000 1.016 45 N CA 1.038 54.050 53.050 -0.063 0.000 0.866 45 N CB -0.524 37.965 38.487 0.003 0.000 0.980 45 N HN 0.353 nan 8.380 nan 0.000 0.430 46 Q N -0.392 119.392 119.800 -0.028 0.000 2.245 46 Q HA -0.021 4.320 4.340 0.001 0.000 0.201 46 Q C 1.694 177.715 176.000 0.034 0.000 0.955 46 Q CA 0.528 56.316 55.803 -0.024 0.000 0.870 46 Q CB -0.500 28.229 28.738 -0.014 0.000 0.945 46 Q HN 0.518 nan 8.270 nan 0.000 0.461 47 Y N 1.820 122.122 120.300 0.003 0.000 2.133 47 Y HA -0.205 4.346 4.550 0.001 0.000 0.287 47 Y C 2.020 177.937 175.900 0.028 0.000 1.134 47 Y CA 1.576 59.751 58.100 0.123 0.000 1.133 47 Y CB -0.124 38.447 38.460 0.183 0.000 0.987 47 Y HN 0.018 nan 8.280 nan 0.000 0.502 48 Q N 0.712 120.245 119.800 -0.445 0.000 2.014 48 Q HA -0.197 4.143 4.340 0.001 0.000 0.207 48 Q C 2.398 178.220 176.000 -0.296 0.000 0.993 48 Q CA 1.861 57.397 55.803 -0.443 0.000 0.850 48 Q CB -1.393 27.114 28.738 -0.386 0.000 0.916 48 Q HN 0.589 nan 8.270 nan 0.000 0.417 49 A N 0.011 122.693 122.820 -0.230 0.000 2.277 49 A HA 0.199 4.519 4.320 0.001 0.000 0.208 49 A C 1.429 178.822 177.584 -0.319 0.000 1.202 49 A CA 1.126 53.034 52.037 -0.215 0.000 0.762 49 A CB -0.875 18.027 19.000 -0.164 0.000 0.770 49 A HN 0.531 nan 8.150 nan 0.000 0.487 50 G N -0.221 108.332 108.800 -0.412 0.000 2.168 50 G HA2 -0.298 3.663 3.960 0.001 0.000 0.257 50 G HA3 -0.298 3.663 3.960 0.001 0.000 0.257 50 G C 0.151 174.390 174.900 -1.103 0.000 0.997 50 G CA 0.486 45.040 45.100 -0.911 0.000 0.708 50 G HN 0.692 nan 8.290 nan 0.000 0.520 51 K N 0.394 120.497 120.400 -0.495 0.000 2.187 51 K HA 0.223 4.544 4.320 0.001 0.000 0.242 51 K C 0.776 177.360 176.600 -0.028 0.000 1.179 51 K CA -0.786 55.338 56.287 -0.272 0.000 1.097 51 K CB 0.395 32.811 32.500 -0.140 0.000 1.634 51 K HN 0.371 nan 8.250 nan 0.000 0.335 52 W N 1.415 122.753 121.300 0.063 0.000 2.453 52 W HA -0.041 4.619 4.660 0.000 0.000 0.289 52 W C 1.210 177.778 176.519 0.082 0.000 1.215 52 W CA 0.215 57.631 57.345 0.117 0.000 1.297 52 W CB -0.467 29.060 29.460 0.112 0.000 1.113 52 W HN 0.500 nan 8.180 nan 0.000 0.551 53 D N 0.529 121.076 120.400 0.245 0.000 2.149 53 D HA -0.164 4.477 4.640 0.001 0.000 0.198 53 D C 1.293 177.649 176.300 0.094 0.000 0.990 53 D CA 1.655 55.738 54.000 0.138 0.000 0.839 53 D CB -0.196 40.655 40.800 0.084 0.000 0.948 53 D HN 0.099 nan 8.370 nan 0.000 0.460 54 D N 0.447 120.891 120.400 0.072 0.000 2.103 54 D HA -0.024 4.616 4.640 0.001 0.000 0.199 54 D C 2.103 178.419 176.300 0.026 0.000 0.978 54 D CA 1.080 55.095 54.000 0.025 0.000 0.829 54 D CB -0.353 40.441 40.800 -0.009 0.000 0.981 54 D HN 0.065 nan 8.370 nan 0.000 0.464 55 A N 0.845 123.721 122.820 0.092 0.000 1.892 55 A HA -0.296 4.025 4.320 0.001 0.000 0.218 55 A C 2.091 179.789 177.584 0.191 0.000 1.188 55 A CA 2.007 54.118 52.037 0.124 0.000 0.631 55 A CB -0.830 18.389 19.000 0.366 0.000 0.822 55 A HN 0.249 nan 8.150 nan 0.000 0.447 56 Q N -0.362 119.580 119.800 0.235 0.000 1.998 56 Q HA -0.302 4.039 4.340 0.001 0.000 0.209 56 Q C 2.133 178.198 176.000 0.108 0.000 1.002 56 Q CA 2.466 58.384 55.803 0.192 0.000 0.858 56 Q CB -0.226 28.584 28.738 0.119 0.000 0.932 56 Q HN 0.700 nan 8.270 nan 0.000 0.416 57 K N -0.068 120.359 120.400 0.045 0.000 2.077 57 K HA -0.214 4.106 4.320 0.001 0.000 0.213 57 K C 2.135 178.701 176.600 -0.058 0.000 1.051 57 K CA 1.936 58.220 56.287 -0.005 0.000 0.929 57 K CB -0.279 32.214 32.500 -0.012 0.000 0.715 57 K HN 0.314 nan 8.250 nan 0.000 0.451 58 I N 0.211 120.706 120.570 -0.125 0.000 2.127 58 I HA -0.265 3.906 4.170 0.001 0.000 0.241 58 I C 2.244 178.193 176.117 -0.280 0.000 1.075 58 I CA 1.725 62.879 61.300 -0.244 0.000 1.334 58 I CB -1.101 36.664 38.000 -0.392 0.000 1.040 58 I HN 0.043 nan 8.210 nan 0.000 0.405 59 F N 1.491 121.401 119.950 -0.066 0.000 2.134 59 F HA -0.195 4.332 4.527 0.000 0.000 0.299 59 F C 2.839 178.535 175.800 -0.173 0.000 1.097 59 F CA 1.218 59.147 58.000 -0.118 0.000 1.264 59 F CB -1.055 37.914 39.000 -0.051 0.000 1.001 59 F HN 0.166 nan 8.300 nan 0.000 0.479 60 Q N 0.039 119.864 119.800 0.041 0.000 2.045 60 Q HA -0.261 4.080 4.340 0.001 0.000 0.206 60 Q C 2.562 178.532 176.000 -0.049 0.000 0.991 60 Q CA 1.823 57.619 55.803 -0.012 0.000 0.851 60 Q CB -0.703 28.037 28.738 0.003 0.000 0.911 60 Q HN 0.457 nan 8.270 nan 0.000 0.418 61 A N 1.049 123.827 122.820 -0.070 0.000 1.865 61 A HA -0.186 4.134 4.320 0.001 0.000 0.217 61 A C 2.160 179.669 177.584 -0.125 0.000 1.191 61 A CA 1.312 53.301 52.037 -0.081 0.000 0.623 61 A CB -0.890 18.058 19.000 -0.087 0.000 0.826 61 A HN 0.298 nan 8.150 nan 0.000 0.444 62 L N -0.589 120.492 121.223 -0.237 0.000 2.013 62 L HA -0.312 4.029 4.340 0.001 0.000 0.212 62 L C 2.688 179.396 176.870 -0.270 0.000 1.073 62 L CA 1.639 56.214 54.840 -0.443 0.000 0.753 62 L CB -0.724 40.768 42.059 -0.945 0.000 0.890 62 L HN 0.519 nan 8.230 nan 0.000 0.432 63 C N -1.028 118.162 119.300 -0.183 0.000 2.432 63 C HA -0.122 4.338 4.460 0.001 0.000 0.282 63 C C 2.796 177.869 174.990 0.138 0.000 1.388 63 C CA 0.241 59.209 59.018 -0.084 0.000 1.777 63 C CB -0.669 26.838 27.740 -0.388 0.000 1.882 63 C HN 0.495 nan 8.230 nan 0.000 0.520 64 M N 0.465 120.109 119.600 0.074 0.000 2.156 64 M HA 0.023 4.503 4.480 0.001 0.000 0.264 64 M C 1.930 178.322 176.300 0.152 0.000 1.067 64 M CA 1.532 56.910 55.300 0.129 0.000 1.131 64 M CB -1.110 31.522 32.600 0.053 0.000 1.368 64 M HN 0.342 nan 8.290 nan 0.000 0.416 65 L N -1.261 119.998 121.223 0.059 0.000 2.446 65 L HA 0.027 4.367 4.340 0.001 0.000 0.219 65 L C 0.005 176.872 176.870 -0.005 0.000 1.116 65 L CA 0.238 55.093 54.840 0.025 0.000 0.844 65 L CB 0.018 42.071 42.059 -0.010 0.000 0.970 65 L HN 0.154 nan 8.230 nan 0.000 0.457 66 D N -1.279 119.143 120.400 0.037 0.000 2.354 66 D HA 0.115 4.755 4.640 0.001 0.000 0.230 66 D C -0.069 176.338 176.300 0.178 0.000 1.361 66 D CA -0.485 53.513 54.000 -0.004 0.000 0.992 66 D CB 0.545 41.467 40.800 0.203 0.000 1.409 66 D HN 0.170 nan 8.370 nan 0.000 0.573 67 H N 2.249 121.548 119.070 0.381 0.000 2.607 67 H HA 0.180 4.736 4.556 0.000 0.000 0.288 67 H C -0.035 175.651 175.328 0.595 0.000 1.058 67 H CA 0.134 56.498 56.048 0.527 0.000 1.178 67 H CB -0.151 29.817 29.762 0.344 0.000 1.340 67 H HN 0.315 nan 8.280 nan 0.000 0.591 68 Y N 0.967 121.441 120.300 0.289 0.000 2.685 68 Y HA 0.163 4.714 4.550 0.001 0.000 0.284 68 Y C -0.707 175.231 175.900 0.063 0.000 0.944 68 Y CA -0.796 57.399 58.100 0.157 0.000 1.107 68 Y CB 0.797 39.303 38.460 0.077 0.000 1.188 68 Y HN 0.179 nan 8.280 nan 0.000 0.635 69 D N 1.117 121.542 120.400 0.042 0.000 2.400 69 D HA 0.310 4.950 4.640 0.001 0.000 0.272 69 D C 1.038 177.231 176.300 -0.179 0.000 1.220 69 D CA 0.535 54.328 54.000 -0.345 0.000 0.897 69 D CB 1.205 41.496 40.800 -0.847 0.000 1.134 69 D HN 0.532 nan 8.370 nan 0.000 0.507 70 A N 3.605 126.417 122.820 -0.013 0.000 1.935 70 A HA -0.345 3.975 4.320 0.001 0.000 0.224 70 A C 2.113 179.867 177.584 0.283 0.000 1.324 70 A CA 2.079 54.293 52.037 0.295 0.000 0.686 70 A CB -0.444 18.717 19.000 0.268 0.000 0.837 70 A HN 0.610 nan 8.150 nan 0.000 0.481 71 R N -2.182 118.273 120.500 -0.075 0.000 2.208 71 R HA -0.248 4.092 4.340 0.001 0.000 0.262 71 R C 1.910 178.230 176.300 0.034 0.000 1.166 71 R CA 2.425 58.428 56.100 -0.160 0.000 0.987 71 R CB -0.488 29.474 30.300 -0.564 0.000 0.887 71 R HN 0.752 nan 8.270 nan 0.000 0.459 72 Y N -1.861 118.461 120.300 0.037 0.000 2.365 72 Y HA 0.021 4.571 4.550 0.000 0.000 0.293 72 Y C 1.739 177.485 175.900 -0.256 0.000 1.119 72 Y CA 0.245 58.316 58.100 -0.048 0.000 1.203 72 Y CB -0.475 37.896 38.460 -0.147 0.000 1.026 72 Y HN -0.009 nan 8.280 nan 0.000 0.549 73 F N -0.889 119.247 119.950 0.310 0.000 2.206 73 F HA -0.091 4.436 4.527 -0.000 0.000 0.298 73 F C 2.273 178.242 175.800 0.283 0.000 1.090 73 F CA 0.676 58.849 58.000 0.288 0.000 1.323 73 F CB -0.939 38.272 39.000 0.351 0.000 1.028 73 F HN -0.082 nan 8.300 nan 0.000 0.492 74 L N 0.113 121.605 121.223 0.449 0.000 2.021 74 L HA -0.246 4.094 4.340 0.001 0.000 0.215 74 L C 2.704 179.498 176.870 -0.126 0.000 1.074 74 L CA 1.766 56.694 54.840 0.148 0.000 0.760 74 L CB -1.260 40.746 42.059 -0.088 0.000 0.889 74 L HN 0.334 nan 8.230 nan 0.000 0.433 75 G N -0.548 107.982 108.800 -0.450 0.000 2.404 75 G HA2 -0.264 3.697 3.960 0.001 0.000 0.215 75 G HA3 -0.264 3.697 3.960 0.001 0.000 0.215 75 G C 1.487 175.783 174.900 -1.007 0.000 1.174 75 G CA 0.663 44.961 45.100 -1.337 0.000 0.780 75 G HN 0.220 nan 8.290 nan 0.000 0.537 76 L N 1.762 122.651 121.223 -0.558 0.000 1.956 76 L HA 0.048 4.388 4.340 0.001 0.000 0.216 76 L C 2.856 179.580 176.870 -0.242 0.000 1.073 76 L CA 2.720 57.446 54.840 -0.190 0.000 0.762 76 L CB -1.228 40.779 42.059 -0.088 0.000 0.889 76 L HN 0.215 nan 8.230 nan 0.000 0.433 77 G N -0.890 107.722 108.800 -0.314 0.000 2.681 77 G HA2 -0.427 3.534 3.960 0.001 0.000 0.220 77 G HA3 -0.427 3.534 3.960 0.001 0.000 0.220 77 G C 1.613 176.239 174.900 -0.456 0.000 1.210 77 G CA 1.924 46.591 45.100 -0.722 0.000 0.783 77 G HN 0.785 nan 8.290 nan 0.000 0.609 78 A N -0.327 122.333 122.820 -0.266 0.000 1.917 78 A HA -0.166 4.155 4.320 0.001 0.000 0.219 78 A C 2.656 180.047 177.584 -0.321 0.000 1.182 78 A CA 2.184 54.051 52.037 -0.284 0.000 0.633 78 A CB -1.127 17.547 19.000 -0.543 0.000 0.819 78 A HN 0.528 nan 8.150 nan 0.000 0.448 79 C N -1.261 117.848 119.300 -0.319 0.000 2.413 79 C HA -0.110 4.350 4.460 0.001 0.000 0.276 79 C C 2.847 177.748 174.990 -0.149 0.000 1.236 79 C CA 1.238 60.191 59.018 -0.108 0.000 1.735 79 C CB -1.423 26.371 27.740 0.091 0.000 2.031 79 C HN 0.629 nan 8.230 nan 0.000 0.474 80 R N 0.122 120.516 120.500 -0.175 0.000 2.096 80 R HA -0.141 4.200 4.340 0.001 0.000 0.235 80 R C 2.402 178.534 176.300 -0.279 0.000 1.127 80 R CA 1.164 57.147 56.100 -0.194 0.000 0.968 80 R CB -0.337 29.846 30.300 -0.194 0.000 0.861 80 R HN 0.651 nan 8.270 nan 0.000 0.440 81 Q N 0.154 119.806 119.800 -0.246 0.000 1.975 81 Q HA -0.160 4.181 4.340 0.001 0.000 0.205 81 Q C 2.050 177.855 176.000 -0.325 0.000 0.990 81 Q CA 2.194 57.883 55.803 -0.190 0.000 0.845 81 Q CB -0.047 28.710 28.738 0.031 0.000 0.913 81 Q HN 0.277 nan 8.270 nan 0.000 0.420 82 S N 0.841 116.283 115.700 -0.431 0.000 2.462 82 S HA -0.141 4.330 4.470 0.001 0.000 0.243 82 S C 1.681 175.842 174.600 -0.731 0.000 1.003 82 S CA 0.817 58.505 58.200 -0.855 0.000 0.970 82 S CB -0.134 62.090 63.200 -1.627 0.000 0.762 82 S HN 0.288 nan 8.310 nan 0.000 0.510 83 L N 0.329 121.310 121.223 -0.403 0.000 2.591 83 L HA 0.207 4.548 4.340 0.001 0.000 0.228 83 L C 1.701 178.434 176.870 -0.228 0.000 1.133 83 L CA 0.374 55.112 54.840 -0.170 0.000 0.880 83 L CB -0.258 41.760 42.059 -0.067 0.000 1.033 83 L HN 0.480 nan 8.230 nan 0.000 0.450 84 G N 0.264 108.796 108.800 -0.446 0.000 2.143 84 G HA2 -0.286 3.674 3.960 0.001 0.000 0.249 84 G HA3 -0.286 3.674 3.960 0.001 0.000 0.249 84 G C 0.381 174.817 174.900 -0.773 0.000 0.981 84 G CA -0.144 44.559 45.100 -0.663 0.000 0.665 84 G HN 0.248 nan 8.290 nan 0.000 0.528 85 L N 1.164 122.029 121.223 -0.597 0.000 2.648 85 L HA 0.328 4.668 4.340 0.001 0.000 0.238 85 L C 1.787 178.489 176.870 -0.281 0.000 1.316 85 L CA -0.890 53.749 54.840 -0.335 0.000 1.241 85 L CB -0.481 41.462 42.059 -0.192 0.000 1.499 85 L HN 0.196 nan 8.230 nan 0.000 0.411 86 Y N -0.153 120.128 120.300 -0.032 0.000 2.128 86 Y HA -0.251 4.299 4.550 0.001 0.000 0.284 86 Y C 2.476 178.347 175.900 -0.048 0.000 1.154 86 Y CA 1.180 59.259 58.100 -0.035 0.000 1.149 86 Y CB -0.074 38.375 38.460 -0.019 0.000 0.976 86 Y HN 0.392 nan 8.280 nan 0.000 0.505 87 E N 0.200 120.457 120.200 0.095 0.000 2.077 87 E HA -0.212 4.138 4.350 0.001 0.000 0.193 87 E C 2.090 178.692 176.600 0.003 0.000 0.989 87 E CA 1.272 57.700 56.400 0.046 0.000 0.800 87 E CB -0.289 29.436 29.700 0.041 0.000 0.746 87 E HN 0.660 nan 8.360 nan 0.000 0.452 88 Q N 0.305 120.090 119.800 -0.024 0.000 2.050 88 Q HA -0.123 4.218 4.340 0.001 0.000 0.202 88 Q C 2.279 178.216 176.000 -0.104 0.000 0.980 88 Q CA 1.335 57.108 55.803 -0.052 0.000 0.840 88 Q CB -0.272 28.429 28.738 -0.062 0.000 0.898 88 Q HN 0.202 nan 8.270 nan 0.000 0.424 89 A N 1.059 123.787 122.820 -0.154 0.000 1.917 89 A HA -0.224 4.097 4.320 0.001 0.000 0.219 89 A C 2.062 179.460 177.584 -0.311 0.000 1.182 89 A CA 1.398 53.239 52.037 -0.328 0.000 0.633 89 A CB -0.672 18.198 19.000 -0.216 0.000 0.819 89 A HN 0.287 nan 8.150 nan 0.000 0.448 90 L N -0.466 120.714 121.223 -0.071 0.000 2.017 90 L HA -0.183 4.157 4.340 0.001 0.000 0.208 90 L C 2.609 179.500 176.870 0.035 0.000 1.073 90 L CA 2.278 57.130 54.840 0.019 0.000 0.745 90 L CB -1.026 41.017 42.059 -0.027 0.000 0.894 90 L HN 0.516 nan 8.230 nan 0.000 0.432 91 Q N -1.222 118.582 119.800 0.006 0.000 2.045 91 Q HA -0.236 4.105 4.340 0.001 0.000 0.206 91 Q C 2.188 178.225 176.000 0.061 0.000 0.991 91 Q CA 2.481 58.302 55.803 0.030 0.000 0.851 91 Q CB -0.191 28.555 28.738 0.014 0.000 0.911 91 Q HN 0.540 nan 8.270 nan 0.000 0.418 92 S N -0.163 115.551 115.700 0.024 0.000 2.359 92 S HA -0.184 4.286 4.470 0.001 0.000 0.224 92 S C 1.733 176.468 174.600 0.226 0.000 1.035 92 S CA 1.294 59.591 58.200 0.161 0.000 1.018 92 S CB -0.536 62.727 63.200 0.105 0.000 0.876 92 S HN 0.339 nan 8.310 nan 0.000 0.448 93 Y N 1.924 122.344 120.300 0.199 0.000 2.114 93 Y HA -0.149 4.402 4.550 0.001 0.000 0.282 93 Y C 3.110 178.984 175.900 -0.044 0.000 1.165 93 Y CA 0.512 58.766 58.100 0.256 0.000 1.148 93 Y CB -1.342 37.269 38.460 0.251 0.000 0.972 93 Y HN 0.341 nan 8.280 nan 0.000 0.504 94 S N -0.930 114.853 115.700 0.138 0.000 2.368 94 S HA -0.264 4.206 4.470 0.001 0.000 0.225 94 S C 2.081 176.609 174.600 -0.120 0.000 1.030 94 S CA 1.274 59.479 58.200 0.008 0.000 0.999 94 S CB -0.747 62.484 63.200 0.052 0.000 0.844 94 S HN 0.515 nan 8.310 nan 0.000 0.459 95 Y N 1.916 122.082 120.300 -0.224 0.000 2.200 95 Y HA 0.110 4.660 4.550 0.001 0.000 0.290 95 Y C 2.394 177.954 175.900 -0.566 0.000 1.137 95 Y CA 1.410 59.301 58.100 -0.348 0.000 1.163 95 Y CB -1.086 37.147 38.460 -0.379 0.000 0.988 95 Y HN 0.277 nan 8.280 nan 0.000 0.518 96 G N 0.167 108.502 108.800 -0.775 0.000 2.469 96 G HA2 -0.340 3.621 3.960 0.001 0.000 0.219 96 G HA3 -0.340 3.621 3.960 0.001 0.000 0.219 96 G C 1.830 175.817 174.900 -1.523 0.000 1.150 96 G CA 1.153 45.455 45.100 -1.331 0.000 0.763 96 G HN 0.616 nan 8.290 nan 0.000 0.561 97 A N -0.116 121.920 122.820 -1.307 0.000 2.019 97 A HA 0.094 4.414 4.320 0.001 0.000 0.219 97 A C 2.281 179.650 177.584 -0.358 0.000 1.164 97 A CA 1.373 53.058 52.037 -0.587 0.000 0.644 97 A CB -0.271 18.589 19.000 -0.233 0.000 0.805 97 A HN 0.342 nan 8.150 nan 0.000 0.449 98 L N -1.566 119.394 121.223 -0.437 0.000 2.313 98 L HA 0.074 4.415 4.340 0.001 0.000 0.214 98 L C 1.989 178.672 176.870 -0.312 0.000 1.119 98 L CA 1.260 55.905 54.840 -0.324 0.000 0.809 98 L CB -0.316 41.524 42.059 -0.366 0.000 0.933 98 L HN 0.254 nan 8.230 nan 0.000 0.449 99 M N -1.859 117.480 119.600 -0.434 0.000 2.492 99 M HA 0.196 4.676 4.480 0.001 0.000 0.255 99 M C -0.059 176.181 176.300 -0.100 0.000 1.139 99 M CA 0.305 55.498 55.300 -0.177 0.000 1.096 99 M CB -0.360 32.053 32.600 -0.312 0.000 1.360 99 M HN 0.020 nan 8.290 nan 0.000 0.480 100 D N 0.837 121.152 120.400 -0.141 0.000 2.472 100 D HA 0.184 4.824 4.640 0.001 0.000 0.248 100 D C 0.575 176.888 176.300 0.022 0.000 1.271 100 D CA -0.080 53.903 54.000 -0.028 0.000 0.888 100 D CB 0.371 41.208 40.800 0.062 0.000 1.337 100 D HN 0.298 nan 8.370 nan 0.000 0.526 101 I N -0.099 120.470 120.570 -0.003 0.000 3.369 101 I HA 0.021 4.191 4.170 0.001 0.000 0.288 101 I C 0.012 176.145 176.117 0.026 0.000 1.321 101 I CA 0.569 61.871 61.300 0.005 0.000 1.358 101 I CB -0.389 37.607 38.000 -0.006 0.000 1.038 101 I HN 0.029 nan 8.210 nan 0.000 0.516 102 N N 0.406 119.128 118.700 0.036 0.000 2.210 102 N HA 0.049 4.789 4.740 0.001 0.000 0.203 102 N C 0.376 175.893 175.510 0.011 0.000 1.175 102 N CA -0.331 52.732 53.050 0.022 0.000 0.894 102 N CB 0.098 38.595 38.487 0.017 0.000 1.041 102 N HN 0.267 nan 8.380 nan 0.000 0.506 103 E N 2.980 123.214 120.200 0.057 0.000 2.129 103 E HA 0.161 4.511 4.350 0.001 0.000 0.283 103 E C -1.740 174.820 176.600 -0.066 0.000 1.080 103 E CA -2.384 54.009 56.400 -0.010 0.000 0.867 103 E CB 0.871 30.617 29.700 0.077 0.000 1.056 103 E HN 0.068 nan 8.360 nan 0.000 0.404 104 P HA -0.047 nan 4.420 nan 0.000 0.225 104 P C 0.652 177.855 177.300 -0.163 0.000 1.156 104 P CA 0.716 63.697 63.100 -0.199 0.000 0.787 104 P CB 0.345 31.851 31.700 -0.323 0.000 0.802 105 R N -1.508 118.822 120.500 -0.284 0.000 2.148 105 R HA -0.045 4.295 4.340 0.001 0.000 0.227 105 R C 2.083 178.291 176.300 -0.153 0.000 1.103 105 R CA 0.924 56.904 56.100 -0.201 0.000 0.983 105 R CB -0.661 29.525 30.300 -0.191 0.000 0.874 105 R HN 0.152 nan 8.270 nan 0.000 0.451 106 F N 1.276 121.200 119.950 -0.044 0.000 1.997 106 F HA -0.140 4.388 4.527 0.001 0.000 0.296 106 F C -0.531 175.198 175.800 -0.118 0.000 1.160 106 F CA 1.046 58.992 58.000 -0.091 0.000 1.176 106 F CB -1.833 37.167 39.000 -0.001 0.000 0.964 106 F HN -0.004 nan 8.300 nan 0.000 0.484 107 P HA -0.262 nan 4.420 nan 0.000 0.216 107 P C 1.905 179.193 177.300 -0.021 0.000 1.150 107 P CA 1.696 64.830 63.100 0.057 0.000 0.843 107 P CB -0.494 31.251 31.700 0.074 0.000 0.787 108 F N 1.077 120.940 119.950 -0.145 0.000 2.046 108 F HA -0.241 4.286 4.527 0.000 0.000 0.297 108 F C 2.578 178.192 175.800 -0.310 0.000 1.123 108 F CA 1.848 59.735 58.000 -0.188 0.000 1.199 108 F CB -0.834 38.032 39.000 -0.224 0.000 0.972 108 F HN -0.027 nan 8.300 nan 0.000 0.474 109 H N -0.265 118.746 119.070 -0.098 0.000 2.495 109 H HA 0.047 4.604 4.556 0.001 0.000 0.287 109 H C 2.324 177.436 175.328 -0.360 0.000 1.033 109 H CA 0.937 56.789 56.048 -0.327 0.000 1.307 109 H CB -0.713 28.731 29.762 -0.530 0.000 1.401 109 H HN 0.440 nan 8.280 nan 0.000 0.555 110 A N 1.397 124.067 122.820 -0.251 0.000 1.933 110 A HA -0.106 4.214 4.320 0.001 0.000 0.218 110 A C 2.703 180.124 177.584 -0.272 0.000 1.175 110 A CA 1.609 53.583 52.037 -0.104 0.000 0.628 110 A CB -0.659 18.326 19.000 -0.024 0.000 0.814 110 A HN 0.426 nan 8.150 nan 0.000 0.444 111 A N -0.184 122.399 122.820 -0.395 0.000 1.930 111 A HA -0.130 4.191 4.320 0.001 0.000 0.217 111 A C 1.879 179.119 177.584 -0.575 0.000 1.175 111 A CA 1.479 53.147 52.037 -0.615 0.000 0.627 111 A CB -0.500 17.653 19.000 -1.412 0.000 0.815 111 A HN 0.633 nan 8.150 nan 0.000 0.443 112 E N -0.640 119.268 120.200 -0.486 0.000 2.153 112 E HA -0.187 4.163 4.350 0.001 0.000 0.194 112 E C 2.044 178.560 176.600 -0.139 0.000 0.988 112 E CA 1.188 57.483 56.400 -0.176 0.000 0.811 112 E CB -0.424 29.241 29.700 -0.057 0.000 0.746 112 E HN 0.703 nan 8.360 nan 0.000 0.466 113 C N 0.593 119.832 119.300 -0.102 0.000 2.436 113 C HA -0.113 4.347 4.460 0.001 0.000 0.277 113 C C 2.469 177.343 174.990 -0.193 0.000 1.241 113 C CA 0.487 59.452 59.018 -0.088 0.000 1.721 113 C CB -1.125 26.645 27.740 0.050 0.000 2.043 113 C HN 0.502 nan 8.230 nan 0.000 0.472 114 H N 0.492 119.490 119.070 -0.120 0.000 2.321 114 H HA -0.152 4.404 4.556 0.000 0.000 0.295 114 H C 2.300 177.536 175.328 -0.153 0.000 1.102 114 H CA 1.544 57.514 56.048 -0.130 0.000 1.266 114 H CB -0.954 28.715 29.762 -0.155 0.000 1.363 114 H HN 0.430 nan 8.280 nan 0.000 0.492 115 L N 0.726 121.920 121.223 -0.048 0.000 2.043 115 L HA -0.243 4.097 4.340 0.001 0.000 0.212 115 L C 2.377 179.168 176.870 -0.132 0.000 1.075 115 L CA 1.481 56.282 54.840 -0.065 0.000 0.752 115 L CB -0.183 41.860 42.059 -0.026 0.000 0.891 115 L HN 0.363 nan 8.230 nan 0.000 0.432 116 Q N -1.150 118.477 119.800 -0.288 0.000 2.331 116 Q HA -0.075 4.265 4.340 0.001 0.000 0.203 116 Q C 1.971 177.799 176.000 -0.286 0.000 0.944 116 Q CA 0.570 56.122 55.803 -0.419 0.000 0.892 116 Q CB 0.079 28.211 28.738 -1.010 0.000 0.983 116 Q HN 0.372 nan 8.270 nan 0.000 0.482 117 L N -0.005 121.104 121.223 -0.190 0.000 2.465 117 L HA 0.057 4.398 4.340 0.001 0.000 0.224 117 L C 1.095 177.950 176.870 -0.024 0.000 1.145 117 L CA 1.414 56.224 54.840 -0.049 0.000 0.834 117 L CB -0.987 41.088 42.059 0.026 0.000 0.944 117 L HN 0.398 nan 8.230 nan 0.000 0.451 118 G N 0.248 109.022 108.800 -0.042 0.000 2.212 118 G HA2 -0.262 3.698 3.960 0.001 0.000 0.255 118 G HA3 -0.262 3.698 3.960 0.001 0.000 0.255 118 G C 0.071 174.961 174.900 -0.016 0.000 1.062 118 G CA 0.431 45.516 45.100 -0.025 0.000 0.815 118 G HN 0.378 nan 8.290 nan 0.000 0.497 119 D N 0.219 120.612 120.400 -0.012 0.000 2.477 119 D HA 0.422 5.063 4.640 0.001 0.000 0.239 119 D C 1.692 177.953 176.300 -0.065 0.000 1.102 119 D CA -0.763 53.216 54.000 -0.035 0.000 0.901 119 D CB 0.178 40.965 40.800 -0.022 0.000 1.026 119 D HN 0.139 nan 8.370 nan 0.000 0.515 120 L N 1.872 123.064 121.223 -0.053 0.000 2.156 120 L HA -0.069 4.271 4.340 0.001 0.000 0.208 120 L C 1.293 178.119 176.870 -0.073 0.000 1.095 120 L CA 0.688 55.502 54.840 -0.043 0.000 0.770 120 L CB -0.026 42.020 42.059 -0.021 0.000 0.914 120 L HN 0.299 nan 8.230 nan 0.000 0.439 121 D N 0.339 120.678 120.400 -0.102 0.000 2.117 121 D HA -0.117 4.523 4.640 0.001 0.000 0.198 121 D C 2.136 178.324 176.300 -0.186 0.000 0.982 121 D CA 1.504 55.432 54.000 -0.120 0.000 0.828 121 D CB -0.240 40.492 40.800 -0.113 0.000 0.967 121 D HN 0.277 nan 8.370 nan 0.000 0.464 122 G N 0.594 109.205 108.800 -0.316 0.000 2.402 122 G HA2 -0.145 3.815 3.960 0.001 0.000 0.216 122 G HA3 -0.145 3.815 3.960 0.001 0.000 0.216 122 G C 1.665 176.321 174.900 -0.406 0.000 1.162 122 G CA 1.016 45.756 45.100 -0.601 0.000 0.777 122 G HN 0.375 nan 8.290 nan 0.000 0.539 123 A N 0.443 123.108 122.820 -0.258 0.000 2.070 123 A HA 0.019 4.339 4.320 0.001 0.000 0.220 123 A C 2.112 179.561 177.584 -0.226 0.000 1.159 123 A CA 1.957 53.837 52.037 -0.262 0.000 0.656 123 A CB -0.268 18.642 19.000 -0.151 0.000 0.800 123 A HN 0.532 nan 8.150 nan 0.000 0.453 124 E N -0.445 119.706 120.200 -0.081 0.000 2.075 124 E HA -0.071 4.279 4.350 0.001 0.000 0.190 124 E C 2.012 178.639 176.600 0.045 0.000 0.969 124 E CA 0.917 57.341 56.400 0.040 0.000 0.815 124 E CB -0.066 29.643 29.700 0.014 0.000 0.776 124 E HN 0.470 nan 8.360 nan 0.000 0.457 125 S N 0.557 116.236 115.700 -0.034 0.000 2.365 125 S HA -0.183 4.287 4.470 0.001 0.000 0.225 125 S C 1.886 176.522 174.600 0.061 0.000 1.039 125 S CA 1.320 59.522 58.200 0.003 0.000 1.033 125 S CB -0.756 62.412 63.200 -0.053 0.000 0.887 125 S HN 0.552 nan 8.310 nan 0.000 0.447 126 G N 0.835 109.609 108.800 -0.044 0.000 2.459 126 G HA2 -0.168 3.792 3.960 0.001 0.000 0.217 126 G HA3 -0.168 3.792 3.960 0.001 0.000 0.217 126 G C 1.096 175.979 174.900 -0.029 0.000 1.183 126 G CA 0.797 45.848 45.100 -0.082 0.000 0.776 126 G HN 0.463 nan 8.290 nan 0.000 0.552 127 F N -0.429 119.546 119.950 0.042 0.000 2.171 127 F HA 0.037 4.565 4.527 0.001 0.000 0.300 127 F C 2.309 178.177 175.800 0.113 0.000 1.090 127 F CA 0.433 58.466 58.000 0.055 0.000 1.293 127 F CB -0.937 38.074 39.000 0.018 0.000 1.013 127 F HN 0.233 nan 8.300 nan 0.000 0.486 128 Y N -0.137 120.263 120.300 0.166 0.000 2.145 128 Y HA -0.242 4.308 4.550 0.000 0.000 0.286 128 Y C 2.785 178.729 175.900 0.074 0.000 1.145 128 Y CA 1.862 60.021 58.100 0.099 0.000 1.148 128 Y CB -0.580 37.915 38.460 0.058 0.000 0.981 128 Y HN 0.005 nan 8.280 nan 0.000 0.507 129 S N -0.372 115.446 115.700 0.197 0.000 2.402 129 S HA -0.117 4.354 4.470 0.001 0.000 0.229 129 S C 2.122 176.737 174.600 0.024 0.000 1.021 129 S CA 0.933 59.179 58.200 0.076 0.000 0.974 129 S CB -0.641 62.621 63.200 0.103 0.000 0.800 129 S HN 0.607 nan 8.310 nan 0.000 0.484 130 A N 1.866 124.736 122.820 0.083 0.000 1.854 130 A HA 0.030 4.351 4.320 0.001 0.000 0.214 130 A C 2.198 179.800 177.584 0.030 0.000 1.192 130 A CA 1.127 53.215 52.037 0.085 0.000 0.611 130 A CB -0.735 18.402 19.000 0.229 0.000 0.832 130 A HN 0.504 nan 8.150 nan 0.000 0.442 131 R N -0.283 120.247 120.500 0.050 0.000 2.096 131 R HA -0.206 4.135 4.340 0.001 0.000 0.240 131 R C 2.350 178.596 176.300 -0.091 0.000 1.139 131 R CA 1.646 57.737 56.100 -0.016 0.000 0.952 131 R CB -0.488 29.802 30.300 -0.017 0.000 0.854 131 R HN 0.486 nan 8.270 nan 0.000 0.436 132 A N 1.202 123.921 122.820 -0.168 0.000 1.841 132 A HA -0.173 4.147 4.320 0.001 0.000 0.216 132 A C 2.311 179.839 177.584 -0.094 0.000 1.199 132 A CA 1.354 53.282 52.037 -0.182 0.000 0.621 132 A CB -0.808 18.030 19.000 -0.269 0.000 0.835 132 A HN 0.325 nan 8.150 nan 0.000 0.445 133 L N -0.831 120.350 121.223 -0.069 0.000 2.013 133 L HA -0.270 4.070 4.340 0.001 0.000 0.212 133 L C 3.064 179.905 176.870 -0.049 0.000 1.073 133 L CA 1.387 56.199 54.840 -0.048 0.000 0.753 133 L CB -0.611 41.423 42.059 -0.042 0.000 0.890 133 L HN 0.491 nan 8.230 nan 0.000 0.432 134 A N -0.429 122.354 122.820 -0.062 0.000 2.067 134 A HA -0.056 4.265 4.320 0.001 0.000 0.219 134 A C 2.424 180.008 177.584 0.001 0.000 1.158 134 A CA 1.411 53.424 52.037 -0.041 0.000 0.661 134 A CB -0.477 18.483 19.000 -0.067 0.000 0.801 134 A HN 0.431 nan 8.150 nan 0.000 0.452 135 A N -0.430 122.376 122.820 -0.024 0.000 2.066 135 A HA 0.340 4.660 4.320 0.001 0.000 0.218 135 A C 2.178 179.756 177.584 -0.010 0.000 1.157 135 A CA 1.348 53.373 52.037 -0.020 0.000 0.670 135 A CB -0.560 18.416 19.000 -0.039 0.000 0.804 135 A HN 0.962 nan 8.150 nan 0.000 0.453 136 A N -1.214 121.602 122.820 -0.007 0.000 2.238 136 A HA 0.163 4.484 4.320 0.001 0.000 0.208 136 A C 0.865 178.456 177.584 0.011 0.000 1.177 136 A CA 0.194 52.230 52.037 -0.002 0.000 0.804 136 A CB -0.104 18.894 19.000 -0.004 0.000 0.823 136 A HN 0.561 nan 8.150 nan 0.000 0.482 137 Q N -0.596 119.221 119.800 0.028 0.000 2.454 137 Q HA 0.219 4.559 4.340 0.001 0.000 0.255 137 Q C -2.124 173.886 176.000 0.018 0.000 1.034 137 Q CA -2.104 53.728 55.803 0.048 0.000 0.736 137 Q CB 1.700 30.523 28.738 0.142 0.000 1.210 137 Q HN 0.101 nan 8.270 nan 0.000 0.500 138 P HA -0.331 nan 4.420 nan 0.000 0.220 138 P C 1.014 178.269 177.300 -0.075 0.000 1.155 138 P CA 1.939 65.017 63.100 -0.036 0.000 0.880 138 P CB 0.311 31.990 31.700 -0.036 0.000 0.790 139 A N -1.270 121.470 122.820 -0.134 0.000 1.972 139 A HA -0.204 4.116 4.320 0.001 0.000 0.219 139 A C 1.623 178.992 177.584 -0.358 0.000 1.169 139 A CA 1.478 53.349 52.037 -0.277 0.000 0.635 139 A CB -1.302 17.453 19.000 -0.408 0.000 0.810 139 A HN 0.308 nan 8.150 nan 0.000 0.446 140 H N -0.123 118.915 119.070 -0.055 0.000 2.507 140 H HA 0.095 4.652 4.556 0.001 0.000 0.294 140 H C 1.461 176.743 175.328 -0.076 0.000 1.064 140 H CA 0.638 56.641 56.048 -0.075 0.000 1.138 140 H CB -0.058 29.653 29.762 -0.085 0.000 1.515 140 H HN 0.917 nan 8.280 nan 0.000 0.547 141 E N 0.658 120.863 120.200 0.008 0.000 2.077 141 E HA -0.098 4.252 4.350 0.001 0.000 0.193 141 E C 1.675 178.262 176.600 -0.021 0.000 0.989 141 E CA 1.072 57.467 56.400 -0.008 0.000 0.800 141 E CB -0.036 29.652 29.700 -0.020 0.000 0.746 141 E HN 0.189 nan 8.360 nan 0.000 0.452 142 A N 0.503 123.305 122.820 -0.029 0.000 2.268 142 A HA 0.210 4.531 4.320 0.001 0.000 0.221 142 A C 1.556 179.102 177.584 -0.063 0.000 1.287 142 A CA 0.277 52.291 52.037 -0.038 0.000 0.902 142 A CB -0.306 18.673 19.000 -0.034 0.000 0.877 142 A HN 0.363 nan 8.150 nan 0.000 0.487 143 L N -3.581 117.596 121.223 -0.078 0.000 3.154 143 L HA 0.470 4.810 4.340 0.001 0.000 0.280 143 L C 2.032 178.813 176.870 -0.148 0.000 1.134 143 L CA 1.229 55.961 54.840 -0.180 0.000 1.037 143 L CB -0.263 41.659 42.059 -0.229 0.000 1.571 143 L HN 0.119 nan 8.230 nan 0.000 0.576 144 A N 0.577 123.356 122.820 -0.070 0.000 1.902 144 A HA -0.020 4.300 4.320 0.001 0.000 0.217 144 A C 2.362 179.925 177.584 -0.034 0.000 1.181 144 A CA 1.911 53.922 52.037 -0.042 0.000 0.623 144 A CB -0.972 18.012 19.000 -0.027 0.000 0.818 144 A HN 0.543 nan 8.150 nan 0.000 0.443 145 A N -0.263 122.533 122.820 -0.039 0.000 1.877 145 A HA -0.167 4.153 4.320 0.001 0.000 0.216 145 A C 2.185 179.747 177.584 -0.037 0.000 1.186 145 A CA 2.122 54.139 52.037 -0.033 0.000 0.620 145 A CB -0.459 18.522 19.000 -0.031 0.000 0.822 145 A HN 0.462 nan 8.150 nan 0.000 0.443 146 R N 0.000 120.472 120.500 -0.046 0.000 2.127 146 R HA -0.047 4.293 4.340 0.001 0.000 0.238 146 R C 2.038 178.351 176.300 0.021 0.000 1.134 146 R CA 1.821 57.905 56.100 -0.026 0.000 0.975 146 R CB -0.610 29.648 30.300 -0.070 0.000 0.865 146 R HN 0.429 nan 8.270 nan 0.000 0.447 147 A N -0.886 121.977 122.820 0.072 0.000 1.930 147 A HA 0.122 4.443 4.320 0.001 0.000 0.215 147 A C 2.298 179.869 177.584 -0.022 0.000 1.176 147 A CA 1.155 53.278 52.037 0.144 0.000 0.632 147 A CB -0.990 18.188 19.000 0.297 0.000 0.819 147 A HN 0.492 nan 8.150 nan 0.000 0.445 148 G N -0.249 108.543 108.800 -0.013 0.000 2.402 148 G HA2 0.033 3.993 3.960 0.001 0.000 0.216 148 G HA3 0.033 3.993 3.960 0.001 0.000 0.216 148 G C 1.735 176.603 174.900 -0.054 0.000 1.162 148 G CA 1.341 46.432 45.100 -0.015 0.000 0.777 148 G HN 0.721 nan 8.290 nan 0.000 0.539 149 A N 0.528 123.298 122.820 -0.083 0.000 1.902 149 A HA 0.041 4.362 4.320 0.001 0.000 0.217 149 A C 2.404 179.876 177.584 -0.187 0.000 1.181 149 A CA 1.903 53.879 52.037 -0.101 0.000 0.623 149 A CB -0.336 18.617 19.000 -0.079 0.000 0.818 149 A HN 0.281 nan 8.150 nan 0.000 0.443 150 M N -0.893 118.482 119.600 -0.374 0.000 2.213 150 M HA -0.087 4.393 4.480 0.001 0.000 0.263 150 M C 2.090 178.121 176.300 -0.447 0.000 1.062 150 M CA 1.087 55.977 55.300 -0.683 0.000 1.105 150 M CB -1.320 30.143 32.600 -1.894 0.000 1.385 150 M HN 0.485 nan 8.290 nan 0.000 0.417 151 L N 1.349 122.422 121.223 -0.250 0.000 2.141 151 L HA -0.132 4.208 4.340 0.001 0.000 0.209 151 L C 2.293 179.186 176.870 0.038 0.000 1.094 151 L CA 1.813 56.677 54.840 0.040 0.000 0.763 151 L CB -0.606 41.537 42.059 0.141 0.000 0.908 151 L HN 0.369 nan 8.230 nan 0.000 0.437 152 E N -0.391 119.803 120.200 -0.010 0.000 2.447 152 E HA 0.033 4.383 4.350 0.001 0.000 0.195 152 E C 1.700 178.296 176.600 -0.007 0.000 1.028 152 E CA 0.812 57.214 56.400 0.003 0.000 0.876 152 E CB -0.068 29.633 29.700 0.001 0.000 0.885 152 E HN 0.492 nan 8.360 nan 0.000 0.500 153 A N 1.075 123.879 122.820 -0.027 0.000 1.930 153 A HA 0.038 4.359 4.320 0.001 0.000 0.215 153 A C 2.296 179.886 177.584 0.011 0.000 1.176 153 A CA 1.010 53.037 52.037 -0.017 0.000 0.632 153 A CB -0.341 18.635 19.000 -0.039 0.000 0.819 153 A HN 0.136 nan 8.150 nan 0.000 0.445 154 V N 1.011 120.947 119.914 0.037 0.000 3.041 154 V HA -0.143 3.978 4.120 0.001 0.000 0.260 154 V C 2.707 178.826 176.094 0.042 0.000 1.105 154 V CA 1.968 64.307 62.300 0.065 0.000 1.125 154 V CB -1.188 30.722 31.823 0.146 0.000 0.730 154 V HN 0.818 nan 8.190 nan 0.000 0.479 155 T N -0.909 113.665 114.554 0.034 0.000 2.737 155 T HA 0.152 4.503 4.350 0.001 0.000 0.265 155 T C 0.802 175.508 174.700 0.010 0.000 1.038 155 T CA 1.066 63.179 62.100 0.021 0.000 1.144 155 T CB -0.069 68.811 68.868 0.022 0.000 0.866 155 T HN 0.612 nan 8.240 nan 0.000 0.434 156 A N 0.397 123.223 122.820 0.009 0.000 2.437 156 A HA 0.793 5.113 4.320 0.001 0.000 0.293 156 A C -0.348 177.239 177.584 0.005 0.000 1.038 156 A CA -1.009 51.031 52.037 0.006 0.000 0.708 156 A CB 1.578 20.579 19.000 0.002 0.000 1.251 156 A HN 0.311 nan 8.150 nan 0.000 0.409 157 R N 0.000 120.504 120.500 0.006 0.000 2.786 157 R HA 0.000 4.340 4.340 0.001 0.000 0.208 157 R CA 0.000 56.105 56.100 0.008 0.000 0.921 157 R CB 0.000 30.302 30.300 0.003 0.000 0.687 157 R HN 0.000 nan 8.270 nan 0.000 0.535