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 1fz5_1_E DATA FIRST_RESID 3 DATA SEQUENCE KLGIHSNDTR DAWVNKIAQL NTLEKAAEML KQFRMDHTTP FRNSYELDND DATA SEQUENCE YLWIEAKLEE KVAVLKARAF NEVDFRHKTA FGEDAKSVLD GTVAKMNAAK DATA SEQUENCE DKWEAEKIHI GFRQAYKPPI MPVNYFLDGE RQLGTRLMEL RNLNYYDTPL DATA SEQUENCE EELRKQRGVR VVHLQS 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.598 176.600 -0.003 0.000 0.988 3 K CA 0.000 56.285 56.287 -0.004 0.000 0.838 3 K CB 0.000 32.498 32.500 -0.003 0.000 1.064 4 L N 2.981 124.200 121.223 -0.006 0.000 3.289 4 L HA 0.447 4.787 4.340 -0.000 0.000 0.291 4 L C 0.257 177.120 176.870 -0.011 0.000 1.279 4 L CA 0.063 54.901 54.840 -0.004 0.000 1.025 4 L CB 0.798 42.858 42.059 0.002 0.000 1.413 4 L HN 0.604 nan 8.230 nan 0.000 0.593 5 G N -0.437 108.350 108.800 -0.022 0.000 2.684 5 G HA2 0.247 4.207 3.960 -0.000 0.000 0.255 5 G HA3 0.247 4.207 3.960 -0.000 0.000 0.255 5 G C 0.971 175.860 174.900 -0.019 0.000 1.219 5 G CA -0.249 44.835 45.100 -0.026 0.000 0.901 5 G HN 0.239 nan 8.290 nan 0.000 0.548 6 I N -0.812 119.764 120.570 0.010 0.000 2.235 6 I HA -0.052 4.118 4.170 -0.000 0.000 0.241 6 I C 2.093 178.271 176.117 0.101 0.000 1.085 6 I CA 0.903 62.249 61.300 0.076 0.000 1.378 6 I CB -0.101 37.991 38.000 0.153 0.000 1.076 6 I HN 0.412 nan 8.210 nan 0.000 0.415 7 H N -1.139 117.828 119.070 -0.171 0.000 2.562 7 H HA 0.272 4.828 4.556 -0.000 0.000 0.267 7 H C 0.227 175.338 175.328 -0.363 0.000 0.959 7 H CA -0.073 55.816 56.048 -0.265 0.000 1.204 7 H CB 0.482 30.143 29.762 -0.169 0.000 1.430 7 H HN -0.005 nan 8.280 nan 0.000 0.545 8 S N 0.883 116.509 115.700 -0.125 0.000 2.750 8 S HA 0.462 4.932 4.470 -0.000 0.000 0.276 8 S C -1.296 173.240 174.600 -0.107 0.000 1.165 8 S CA -0.865 57.236 58.200 -0.165 0.000 1.047 8 S CB 0.092 63.236 63.200 -0.094 0.000 1.056 8 S HN 0.616 nan 8.310 nan 0.000 0.481 9 N N 2.127 120.760 118.700 -0.112 0.000 2.732 9 N HA 0.460 5.200 4.740 -0.000 0.000 0.259 9 N C -0.130 175.374 175.510 -0.011 0.000 1.402 9 N CA -0.828 52.194 53.050 -0.047 0.000 0.829 9 N CB 0.243 38.708 38.487 -0.036 0.000 1.495 9 N HN 0.153 nan 8.380 nan 0.000 0.511 10 D N -0.410 119.998 120.400 0.015 0.000 2.149 10 D HA -0.141 4.499 4.640 -0.000 0.000 0.198 10 D C 1.149 177.495 176.300 0.077 0.000 0.990 10 D CA 1.659 55.682 54.000 0.037 0.000 0.839 10 D CB -0.372 40.448 40.800 0.032 0.000 0.948 10 D HN 0.653 nan 8.370 nan 0.000 0.460 11 T N 0.847 115.459 114.554 0.097 0.000 2.635 11 T HA -0.167 4.183 4.350 -0.000 0.000 0.267 11 T C 2.029 176.903 174.700 0.291 0.000 1.040 11 T CA 1.188 63.401 62.100 0.190 0.000 1.156 11 T CB 0.014 68.984 68.868 0.170 0.000 0.863 11 T HN 0.159 nan 8.240 nan 0.000 0.430 12 R N 0.646 121.253 120.500 0.178 0.000 2.092 12 R HA -0.059 4.281 4.340 -0.000 0.000 0.231 12 R C 2.252 178.721 176.300 0.281 0.000 1.119 12 R CA 1.439 57.675 56.100 0.225 0.000 0.970 12 R CB -0.267 29.920 30.300 -0.189 0.000 0.864 12 R HN 0.400 nan 8.270 nan 0.000 0.440 13 D N 0.839 121.328 120.400 0.150 0.000 2.117 13 D HA -0.132 4.508 4.640 -0.000 0.000 0.197 13 D C 1.851 178.235 176.300 0.141 0.000 0.987 13 D CA 1.435 55.517 54.000 0.137 0.000 0.829 13 D CB -0.265 40.577 40.800 0.071 0.000 0.961 13 D HN 0.216 nan 8.370 nan 0.000 0.460 14 A N 0.566 123.461 122.820 0.124 0.000 1.873 14 A HA -0.198 4.122 4.320 -0.000 0.000 0.218 14 A C 2.150 179.728 177.584 -0.010 0.000 1.193 14 A CA 1.479 53.532 52.037 0.026 0.000 0.629 14 A CB -1.346 17.646 19.000 -0.012 0.000 0.826 14 A HN 0.298 nan 8.150 nan 0.000 0.447 15 W N -0.285 121.091 121.300 0.127 0.000 2.425 15 W HA -0.062 4.598 4.660 -0.000 0.000 0.277 15 W C 2.244 178.814 176.519 0.085 0.000 1.231 15 W CA 1.274 58.691 57.345 0.120 0.000 1.248 15 W CB -0.411 29.144 29.460 0.159 0.000 1.117 15 W HN 0.149 nan 8.180 nan 0.000 0.568 16 V N 0.901 120.999 119.914 0.306 0.000 2.295 16 V HA -0.350 3.770 4.120 -0.000 0.000 0.246 16 V C 2.082 178.238 176.094 0.104 0.000 1.049 16 V CA 2.070 64.489 62.300 0.199 0.000 1.024 16 V CB -0.919 31.029 31.823 0.208 0.000 0.648 16 V HN 0.215 nan 8.190 nan 0.000 0.447 17 N N 0.233 118.973 118.700 0.068 0.000 2.166 17 N HA -0.177 4.563 4.740 -0.000 0.000 0.186 17 N C 1.861 177.365 175.510 -0.010 0.000 1.019 17 N CA 1.364 54.425 53.050 0.018 0.000 0.856 17 N CB -0.306 38.179 38.487 -0.003 0.000 0.993 17 N HN 0.508 nan 8.380 nan 0.000 0.426 18 K N 1.096 121.471 120.400 -0.042 0.000 2.057 18 K HA -0.011 4.309 4.320 -0.000 0.000 0.207 18 K C 1.954 178.554 176.600 -0.001 0.000 1.049 18 K CA 0.926 57.160 56.287 -0.088 0.000 0.931 18 K CB -0.036 32.297 32.500 -0.280 0.000 0.714 18 K HN 0.117 nan 8.250 nan 0.000 0.440 19 I N 0.400 121.008 120.570 0.064 0.000 2.546 19 I HA -0.146 4.024 4.170 -0.000 0.000 0.255 19 I C 2.282 178.407 176.117 0.014 0.000 1.163 19 I CA 0.742 62.075 61.300 0.054 0.000 1.457 19 I CB -0.342 37.690 38.000 0.053 0.000 1.092 19 I HN 0.142 nan 8.210 nan 0.000 0.434 20 A N 0.380 123.208 122.820 0.013 0.000 2.067 20 A HA -0.141 4.179 4.320 -0.000 0.000 0.219 20 A C 2.007 179.588 177.584 -0.005 0.000 1.158 20 A CA 1.169 53.207 52.037 0.002 0.000 0.661 20 A CB -0.227 18.777 19.000 0.008 0.000 0.801 20 A HN 0.357 nan 8.150 nan 0.000 0.452 21 Q N -0.618 119.178 119.800 -0.007 0.000 2.320 21 Q HA 0.291 4.631 4.340 -0.000 0.000 0.201 21 Q C -0.365 175.630 176.000 -0.009 0.000 0.910 21 Q CA 0.271 56.068 55.803 -0.011 0.000 0.946 21 Q CB 0.005 28.732 28.738 -0.018 0.000 1.062 21 Q HN 0.596 nan 8.270 nan 0.000 0.503 22 L N 2.627 123.846 121.223 -0.007 0.000 2.287 22 L HA 0.287 4.627 4.340 -0.000 0.000 0.280 22 L C 0.137 176.995 176.870 -0.019 0.000 1.055 22 L CA -0.239 54.596 54.840 -0.008 0.000 0.863 22 L CB 0.447 42.504 42.059 -0.003 0.000 1.245 22 L HN 0.052 nan 8.230 nan 0.000 0.432 23 N N 1.609 120.298 118.700 -0.019 0.000 2.467 23 N HA 0.172 4.912 4.740 -0.000 0.000 0.278 23 N C -0.390 175.103 175.510 -0.028 0.000 1.306 23 N CA -0.199 52.836 53.050 -0.025 0.000 0.905 23 N CB 1.520 39.995 38.487 -0.020 0.000 1.236 23 N HN 0.326 nan 8.380 nan 0.000 0.509 24 T N 0.954 115.489 114.554 -0.031 0.000 3.071 24 T HA 0.130 4.480 4.350 -0.000 0.000 0.311 24 T C 0.928 175.598 174.700 -0.050 0.000 1.042 24 T CA -0.494 61.586 62.100 -0.033 0.000 1.028 24 T CB 2.198 71.058 68.868 -0.013 0.000 1.068 24 T HN -0.027 nan 8.240 nan 0.000 0.451 25 L N 3.789 124.963 121.223 -0.083 0.000 1.997 25 L HA -0.077 4.263 4.340 -0.000 0.000 0.216 25 L C 2.296 179.114 176.870 -0.088 0.000 1.074 25 L CA 2.291 57.052 54.840 -0.132 0.000 0.763 25 L CB -0.410 41.517 42.059 -0.219 0.000 0.890 25 L HN 0.869 nan 8.230 nan 0.000 0.434 26 E N -0.726 119.457 120.200 -0.029 0.000 2.058 26 E HA -0.265 4.085 4.350 -0.000 0.000 0.194 26 E C 2.152 178.787 176.600 0.059 0.000 0.997 26 E CA 1.548 57.973 56.400 0.043 0.000 0.801 26 E CB -0.056 29.685 29.700 0.068 0.000 0.746 26 E HN 0.564 nan 8.360 nan 0.000 0.450 27 K N 0.173 120.591 120.400 0.031 0.000 2.002 27 K HA -0.147 4.173 4.320 -0.000 0.000 0.209 27 K C 2.271 178.893 176.600 0.037 0.000 1.048 27 K CA 1.166 57.476 56.287 0.037 0.000 0.930 27 K CB -0.259 32.253 32.500 0.020 0.000 0.714 27 K HN 0.138 nan 8.250 nan 0.000 0.438 28 A N 1.757 124.578 122.820 0.002 0.000 1.865 28 A HA -0.192 4.128 4.320 -0.000 0.000 0.217 28 A C 2.444 180.014 177.584 -0.022 0.000 1.191 28 A CA 2.166 54.193 52.037 -0.016 0.000 0.623 28 A CB -0.927 18.040 19.000 -0.056 0.000 0.826 28 A HN 0.372 nan 8.150 nan 0.000 0.444 29 A N -0.524 122.259 122.820 -0.062 0.000 1.908 29 A HA -0.183 4.137 4.320 -0.000 0.000 0.218 29 A C 1.991 179.650 177.584 0.124 0.000 1.181 29 A CA 2.286 54.243 52.037 -0.134 0.000 0.627 29 A CB -0.498 18.255 19.000 -0.411 0.000 0.818 29 A HN 0.570 nan 8.150 nan 0.000 0.445 30 E N -0.394 119.954 120.200 0.246 0.000 2.106 30 E HA -0.163 4.187 4.350 -0.000 0.000 0.192 30 E C 1.956 178.649 176.600 0.154 0.000 0.984 30 E CA 1.554 58.114 56.400 0.265 0.000 0.806 30 E CB -0.369 29.434 29.700 0.172 0.000 0.750 30 E HN 0.601 nan 8.360 nan 0.000 0.458 31 M N -0.449 119.223 119.600 0.120 0.000 2.132 31 M HA -0.110 4.370 4.480 -0.000 0.000 0.263 31 M C 1.947 178.332 176.300 0.143 0.000 1.065 31 M CA 1.237 56.618 55.300 0.134 0.000 1.122 31 M CB -0.100 32.582 32.600 0.136 0.000 1.365 31 M HN 0.345 nan 8.290 nan 0.000 0.411 32 L N 0.890 122.160 121.223 0.079 0.000 2.046 32 L HA -0.195 4.145 4.340 -0.000 0.000 0.208 32 L C 2.229 179.151 176.870 0.088 0.000 1.077 32 L CA 2.142 57.004 54.840 0.036 0.000 0.747 32 L CB -0.819 41.209 42.059 -0.051 0.000 0.896 32 L HN 0.317 nan 8.230 nan 0.000 0.432 33 K N -0.876 119.589 120.400 0.108 0.000 2.057 33 K HA -0.246 4.074 4.320 -0.000 0.000 0.206 33 K C 2.244 178.870 176.600 0.043 0.000 1.050 33 K CA 1.624 57.964 56.287 0.088 0.000 0.935 33 K CB -0.296 32.302 32.500 0.164 0.000 0.715 33 K HN 0.386 nan 8.250 nan 0.000 0.439 34 Q N -0.137 119.698 119.800 0.060 0.000 2.079 34 Q HA -0.116 4.224 4.340 -0.000 0.000 0.200 34 Q C 1.798 177.774 176.000 -0.039 0.000 0.974 34 Q CA 1.787 57.598 55.803 0.014 0.000 0.840 34 Q CB -0.507 28.259 28.738 0.047 0.000 0.898 34 Q HN 0.431 nan 8.270 nan 0.000 0.430 35 F N 0.494 120.362 119.950 -0.137 0.000 2.095 35 F HA -0.166 4.361 4.527 -0.000 0.000 0.298 35 F C 2.037 177.665 175.800 -0.287 0.000 1.104 35 F CA 1.706 59.538 58.000 -0.279 0.000 1.232 35 F CB -0.022 38.852 39.000 -0.210 0.000 0.987 35 F HN 0.028 nan 8.300 nan 0.000 0.475 36 R N -0.779 119.751 120.500 0.050 0.000 2.096 36 R HA -0.169 4.171 4.340 -0.000 0.000 0.235 36 R C 2.102 178.327 176.300 -0.126 0.000 1.127 36 R CA 1.623 57.714 56.100 -0.015 0.000 0.968 36 R CB -0.263 30.057 30.300 0.033 0.000 0.861 36 R HN 0.286 nan 8.270 nan 0.000 0.440 37 M N 0.340 119.864 119.600 -0.125 0.000 2.200 37 M HA -0.090 4.390 4.480 -0.000 0.000 0.265 37 M C 1.190 177.385 176.300 -0.176 0.000 1.066 37 M CA 1.482 56.717 55.300 -0.108 0.000 1.127 37 M CB -0.531 32.023 32.600 -0.075 0.000 1.379 37 M HN 0.019 nan 8.290 nan 0.000 0.420 38 D N -0.759 119.445 120.400 -0.327 0.000 2.162 38 D HA -0.083 4.557 4.640 -0.000 0.000 0.203 38 D C 1.542 177.655 176.300 -0.312 0.000 0.967 38 D CA 1.162 54.922 54.000 -0.400 0.000 0.840 38 D CB 0.052 40.433 40.800 -0.698 0.000 0.972 38 D HN 0.410 nan 8.370 nan 0.000 0.482 39 H N -1.247 117.466 119.070 -0.595 0.000 2.986 39 H HA 0.189 4.745 4.556 -0.000 0.000 0.267 39 H C 0.553 175.303 175.328 -0.962 0.000 1.072 39 H CA 0.073 55.648 56.048 -0.789 0.000 1.202 39 H CB 0.348 29.473 29.762 -1.063 0.000 1.535 39 H HN 0.065 nan 8.280 nan 0.000 0.522 40 T N -0.531 113.701 114.554 -0.537 0.000 2.942 40 T HA 0.524 4.874 4.350 -0.000 0.000 0.289 40 T C 0.095 174.614 174.700 -0.301 0.000 1.044 40 T CA 0.084 61.885 62.100 -0.499 0.000 1.023 40 T CB 2.764 71.546 68.868 -0.143 0.000 1.123 40 T HN 0.449 nan 8.240 nan 0.000 0.512 41 T N -0.850 113.569 114.554 -0.225 0.000 0.541 41 T HA -0.074 4.276 4.350 -0.000 0.000 0.774 41 T C -2.312 172.274 174.700 -0.190 0.000 0.992 41 T CA -0.013 61.972 62.100 -0.191 0.000 4.077 41 T CB -2.175 66.572 68.868 -0.202 0.000 2.303 41 T HN 0.549 nan 8.240 nan 0.000 0.398 42 P HA 0.146 nan 4.420 nan 0.000 0.231 42 P C 0.855 178.293 177.300 0.229 0.000 1.158 42 P CA 0.721 63.821 63.100 -0.000 0.000 0.763 42 P CB -0.123 31.525 31.700 -0.087 0.000 0.805 43 F N -0.480 119.488 119.950 0.029 0.000 2.664 43 F HA 0.161 4.688 4.527 -0.000 0.000 0.303 43 F C 1.454 177.236 175.800 -0.031 0.000 1.092 43 F CA -1.068 56.946 58.000 0.023 0.000 1.305 43 F CB -0.980 38.035 39.000 0.026 0.000 1.054 43 F HN -0.094 nan 8.300 nan 0.000 0.565 44 R N 0.538 121.060 120.500 0.037 0.000 2.758 44 R HA -0.088 4.252 4.340 -0.000 0.000 0.263 44 R C 0.437 176.723 176.300 -0.024 0.000 1.010 44 R CA 0.420 56.454 56.100 -0.109 0.000 1.114 44 R CB -0.081 29.992 30.300 -0.379 0.000 0.985 44 R HN 0.280 nan 8.270 nan 0.000 0.439 45 N N -0.560 118.117 118.700 -0.039 0.000 2.459 45 N HA -0.103 4.637 4.740 -0.000 0.000 0.181 45 N C -0.157 175.379 175.510 0.043 0.000 1.046 45 N CA 0.970 54.025 53.050 0.008 0.000 0.904 45 N CB 0.162 38.641 38.487 -0.014 0.000 0.964 45 N HN 0.757 nan 8.380 nan 0.000 0.444 46 S N -1.395 114.317 115.700 0.020 0.000 2.578 46 S HA 0.205 4.675 4.470 -0.000 0.000 0.272 46 S C -1.331 173.251 174.600 -0.030 0.000 1.145 46 S CA -0.841 57.404 58.200 0.076 0.000 0.835 46 S CB 0.274 63.516 63.200 0.071 0.000 1.104 46 S HN 0.075 nan 8.310 nan 0.000 0.458 47 Y N 1.679 121.953 120.300 -0.045 0.000 2.625 47 Y HA 0.267 4.817 4.550 -0.000 0.000 0.285 47 Y C 2.015 177.871 175.900 -0.073 0.000 1.168 47 Y CA 0.015 58.076 58.100 -0.066 0.000 1.250 47 Y CB 0.144 38.589 38.460 -0.025 0.000 1.130 47 Y HN 0.896 nan 8.280 nan 0.000 0.526 48 E N -0.196 120.001 120.200 -0.005 0.000 2.153 48 E HA -0.155 4.195 4.350 -0.000 0.000 0.194 48 E C 0.862 177.418 176.600 -0.072 0.000 0.988 48 E CA 1.269 57.656 56.400 -0.021 0.000 0.811 48 E CB -0.243 29.445 29.700 -0.019 0.000 0.746 48 E HN 0.441 nan 8.360 nan 0.000 0.466 49 L N 1.378 122.460 121.223 -0.235 0.000 2.928 49 L HA 0.145 4.485 4.340 -0.000 0.000 0.246 49 L C 1.103 177.993 176.870 0.033 0.000 1.239 49 L CA -0.257 54.485 54.840 -0.163 0.000 1.035 49 L CB 0.121 41.934 42.059 -0.410 0.000 1.360 49 L HN 0.041 nan 8.230 nan 0.000 0.529 50 D N 1.322 121.766 120.400 0.074 0.000 2.149 50 D HA -0.235 4.405 4.640 -0.000 0.000 0.194 50 D C 1.635 178.067 176.300 0.220 0.000 1.001 50 D CA 1.605 55.740 54.000 0.226 0.000 0.849 50 D CB 0.310 41.251 40.800 0.235 0.000 0.939 50 D HN 0.193 nan 8.370 nan 0.000 0.449 51 N N -0.169 118.602 118.700 0.117 0.000 2.467 51 N HA -0.029 4.711 4.740 -0.000 0.000 0.184 51 N C 0.265 175.788 175.510 0.021 0.000 1.106 51 N CA 0.625 53.709 53.050 0.057 0.000 0.892 51 N CB 0.379 38.890 38.487 0.041 0.000 0.969 51 N HN 0.399 nan 8.380 nan 0.000 0.454 52 D N -1.367 119.070 120.400 0.062 0.000 2.449 52 D HA -0.017 4.623 4.640 -0.000 0.000 0.255 52 D C 1.552 177.928 176.300 0.127 0.000 1.121 52 D CA -0.119 53.923 54.000 0.069 0.000 0.830 52 D CB 0.154 41.007 40.800 0.088 0.000 1.280 52 D HN 0.284 nan 8.370 nan 0.000 0.522 53 Y N 1.885 122.228 120.300 0.073 0.000 2.151 53 Y HA -0.164 4.386 4.550 -0.000 0.000 0.284 53 Y C 2.058 178.062 175.900 0.173 0.000 1.166 53 Y CA 1.134 59.341 58.100 0.178 0.000 1.163 53 Y CB -0.966 37.532 38.460 0.063 0.000 0.974 53 Y HN -0.153 nan 8.280 nan 0.000 0.511 54 L N -1.190 119.589 121.223 -0.739 0.000 2.013 54 L HA -0.223 4.117 4.340 -0.000 0.000 0.212 54 L C 2.518 179.301 176.870 -0.145 0.000 1.073 54 L CA 2.160 56.694 54.840 -0.510 0.000 0.753 54 L CB -0.801 40.933 42.059 -0.542 0.000 0.890 54 L HN 0.511 nan 8.230 nan 0.000 0.432 55 W N 0.663 121.823 121.300 -0.233 0.000 2.409 55 W HA -0.127 4.533 4.660 -0.000 0.000 0.299 55 W C 2.330 178.750 176.519 -0.165 0.000 1.203 55 W CA 1.276 58.519 57.345 -0.169 0.000 1.298 55 W CB -0.012 29.362 29.460 -0.144 0.000 1.127 55 W HN -0.032 nan 8.180 nan 0.000 0.528 56 I N 0.340 120.945 120.570 0.059 0.000 2.252 56 I HA -0.299 3.871 4.170 -0.000 0.000 0.245 56 I C 2.452 178.230 176.117 -0.565 0.000 1.102 56 I CA 1.973 63.137 61.300 -0.226 0.000 1.385 56 I CB -0.851 36.965 38.000 -0.306 0.000 1.064 56 I HN 0.089 nan 8.210 nan 0.000 0.414 57 E N 1.649 121.559 120.200 -0.483 0.000 2.070 57 E HA -0.287 4.063 4.350 -0.000 0.000 0.197 57 E C 2.258 178.633 176.600 -0.374 0.000 1.004 57 E CA 1.630 57.744 56.400 -0.476 0.000 0.805 57 E CB -0.061 29.609 29.700 -0.050 0.000 0.744 57 E HN 0.476 nan 8.360 nan 0.000 0.451 58 A N 1.353 123.967 122.820 -0.344 0.000 1.883 58 A HA -0.188 4.132 4.320 -0.000 0.000 0.217 58 A C 2.104 179.451 177.584 -0.395 0.000 1.186 58 A CA 1.618 53.450 52.037 -0.342 0.000 0.624 58 A CB -0.399 18.385 19.000 -0.361 0.000 0.822 58 A HN 0.095 nan 8.150 nan 0.000 0.444 59 K N -0.797 119.279 120.400 -0.541 0.000 2.209 59 K HA -0.060 4.260 4.320 -0.000 0.000 0.204 59 K C 1.758 178.172 176.600 -0.309 0.000 1.048 59 K CA 0.795 56.795 56.287 -0.477 0.000 0.940 59 K CB -0.546 31.576 32.500 -0.629 0.000 0.729 59 K HN 0.438 nan 8.250 nan 0.000 0.451 60 L N 1.810 122.834 121.223 -0.330 0.000 2.095 60 L HA -0.070 4.270 4.340 -0.000 0.000 0.204 60 L C 1.792 178.537 176.870 -0.209 0.000 1.080 60 L CA 1.655 56.341 54.840 -0.257 0.000 0.759 60 L CB -0.408 41.425 42.059 -0.377 0.000 0.914 60 L HN 0.133 nan 8.230 nan 0.000 0.439 61 E N -0.499 119.565 120.200 -0.227 0.000 2.118 61 E HA -0.258 4.092 4.350 -0.000 0.000 0.195 61 E C 1.950 178.456 176.600 -0.157 0.000 0.992 61 E CA 1.463 57.752 56.400 -0.185 0.000 0.804 61 E CB -0.150 29.439 29.700 -0.184 0.000 0.741 61 E HN 0.583 nan 8.360 nan 0.000 0.458 62 E N 0.761 120.861 120.200 -0.167 0.000 2.085 62 E HA -0.241 4.109 4.350 -0.000 0.000 0.194 62 E C 2.001 178.535 176.600 -0.111 0.000 0.994 62 E CA 1.149 57.469 56.400 -0.135 0.000 0.801 62 E CB 0.010 29.618 29.700 -0.153 0.000 0.743 62 E HN -0.054 nan 8.360 nan 0.000 0.453 63 K N 0.584 120.914 120.400 -0.116 0.000 2.057 63 K HA -0.086 4.234 4.320 -0.000 0.000 0.206 63 K C 1.904 178.445 176.600 -0.098 0.000 1.050 63 K CA 0.794 57.024 56.287 -0.094 0.000 0.935 63 K CB -0.335 32.116 32.500 -0.082 0.000 0.715 63 K HN -0.046 nan 8.250 nan 0.000 0.439 64 V N 0.970 120.814 119.914 -0.117 0.000 2.343 64 V HA -0.242 3.878 4.120 -0.000 0.000 0.247 64 V C 2.305 178.324 176.094 -0.124 0.000 1.051 64 V CA 1.947 64.164 62.300 -0.138 0.000 1.036 64 V CB -0.892 30.832 31.823 -0.166 0.000 0.654 64 V HN 0.449 nan 8.190 nan 0.000 0.451 65 A N -0.103 122.661 122.820 -0.092 0.000 1.865 65 A HA -0.183 4.137 4.320 -0.000 0.000 0.217 65 A C 2.413 179.992 177.584 -0.009 0.000 1.191 65 A CA 2.240 54.261 52.037 -0.026 0.000 0.623 65 A CB -0.845 18.145 19.000 -0.018 0.000 0.826 65 A HN 0.314 nan 8.150 nan 0.000 0.444 66 V N 0.163 120.048 119.914 -0.047 0.000 2.287 66 V HA -0.294 3.826 4.120 -0.000 0.000 0.248 66 V C 2.610 178.662 176.094 -0.070 0.000 1.053 66 V CA 2.154 64.421 62.300 -0.056 0.000 1.027 66 V CB -0.814 30.973 31.823 -0.061 0.000 0.646 66 V HN 0.566 nan 8.190 nan 0.000 0.447 67 L N -0.372 120.798 121.223 -0.090 0.000 2.046 67 L HA -0.207 4.133 4.340 -0.000 0.000 0.208 67 L C 2.576 179.344 176.870 -0.170 0.000 1.077 67 L CA 2.007 56.777 54.840 -0.117 0.000 0.747 67 L CB -0.634 41.350 42.059 -0.125 0.000 0.896 67 L HN 0.304 nan 8.230 nan 0.000 0.432 68 K N 0.460 120.746 120.400 -0.190 0.000 2.057 68 K HA -0.193 4.127 4.320 -0.000 0.000 0.207 68 K C 2.143 178.697 176.600 -0.077 0.000 1.049 68 K CA 1.374 57.477 56.287 -0.307 0.000 0.931 68 K CB -0.114 32.258 32.500 -0.214 0.000 0.714 68 K HN 0.260 nan 8.250 nan 0.000 0.440 69 A N 1.221 124.069 122.820 0.047 0.000 1.933 69 A HA -0.149 4.171 4.320 -0.000 0.000 0.218 69 A C 2.039 179.576 177.584 -0.078 0.000 1.175 69 A CA 1.450 53.445 52.037 -0.070 0.000 0.628 69 A CB -0.389 18.492 19.000 -0.198 0.000 0.814 69 A HN 0.331 nan 8.150 nan 0.000 0.444 70 R N -1.082 119.374 120.500 -0.074 0.000 2.161 70 R HA 0.122 4.462 4.340 -0.000 0.000 0.213 70 R C 2.298 178.579 176.300 -0.031 0.000 1.055 70 R CA 0.880 56.947 56.100 -0.056 0.000 0.996 70 R CB -0.195 30.070 30.300 -0.058 0.000 0.901 70 R HN 0.508 nan 8.270 nan 0.000 0.456 71 A N 0.649 123.427 122.820 -0.070 0.000 1.943 71 A HA 0.090 4.410 4.320 -0.000 0.000 0.213 71 A C 0.357 178.027 177.584 0.144 0.000 1.181 71 A CA 0.443 52.453 52.037 -0.045 0.000 0.653 71 A CB 0.067 18.950 19.000 -0.195 0.000 0.833 71 A HN 0.013 nan 8.150 nan 0.000 0.451 72 F N 1.346 121.341 119.950 0.075 0.000 2.389 72 F HA 0.334 4.861 4.527 -0.000 0.000 0.337 72 F C 0.815 176.665 175.800 0.084 0.000 1.112 72 F CA -1.984 56.076 58.000 0.101 0.000 1.192 72 F CB 0.325 39.433 39.000 0.179 0.000 1.185 72 F HN 0.379 nan 8.300 nan 0.000 0.552 73 N N 0.609 119.470 118.700 0.268 0.000 2.364 73 N HA 0.087 4.827 4.740 -0.000 0.000 0.264 73 N C 0.535 176.143 175.510 0.163 0.000 1.263 73 N CA -0.354 52.785 53.050 0.148 0.000 0.959 73 N CB 0.244 38.786 38.487 0.091 0.000 1.204 73 N HN 0.562 nan 8.380 nan 0.000 0.550 74 E N -0.792 119.475 120.200 0.112 0.000 2.077 74 E HA -0.124 4.226 4.350 -0.000 0.000 0.193 74 E C 1.635 178.329 176.600 0.157 0.000 0.989 74 E CA 1.175 57.649 56.400 0.124 0.000 0.800 74 E CB -0.241 29.504 29.700 0.076 0.000 0.746 74 E HN 0.368 nan 8.360 nan 0.000 0.452 75 V N 2.236 122.230 119.914 0.133 0.000 2.295 75 V HA -0.241 3.879 4.120 -0.000 0.000 0.246 75 V C 1.803 177.989 176.094 0.153 0.000 1.049 75 V CA 2.014 64.428 62.300 0.189 0.000 1.024 75 V CB -0.449 31.457 31.823 0.140 0.000 0.648 75 V HN 0.157 nan 8.190 nan 0.000 0.447 76 D N -0.560 119.853 120.400 0.021 0.000 2.117 76 D HA -0.180 4.460 4.640 -0.000 0.000 0.197 76 D C 1.892 178.096 176.300 -0.160 0.000 0.987 76 D CA 1.244 55.120 54.000 -0.207 0.000 0.829 76 D CB -0.380 40.104 40.800 -0.527 0.000 0.961 76 D HN 0.447 nan 8.370 nan 0.000 0.460 77 F N 1.679 121.618 119.950 -0.019 0.000 2.202 77 F HA -0.175 4.352 4.527 -0.000 0.000 0.301 77 F C 2.213 178.014 175.800 0.002 0.000 1.082 77 F CA 1.414 59.489 58.000 0.124 0.000 1.313 77 F CB 0.212 39.292 39.000 0.133 0.000 1.024 77 F HN -0.154 nan 8.300 nan 0.000 0.495 78 R N -1.517 118.960 120.500 -0.037 0.000 2.100 78 R HA -0.005 4.335 4.340 -0.000 0.000 0.220 78 R C 1.243 177.235 176.300 -0.513 0.000 1.091 78 R CA 1.213 57.124 56.100 -0.315 0.000 0.986 78 R CB -0.300 29.732 30.300 -0.446 0.000 0.888 78 R HN 0.428 nan 8.270 nan 0.000 0.444 79 H N -0.612 118.478 119.070 0.034 0.000 2.893 79 H HA 0.327 4.883 4.556 -0.000 0.000 0.270 79 H C -0.032 175.169 175.328 -0.212 0.000 1.095 79 H CA -0.032 55.995 56.048 -0.036 0.000 1.186 79 H CB 1.079 30.838 29.762 -0.006 0.000 1.562 79 H HN -0.042 nan 8.280 nan 0.000 0.536 80 K N 1.630 121.930 120.400 -0.167 0.000 2.267 80 K HA 0.294 4.614 4.320 -0.000 0.000 0.246 80 K C 0.285 176.812 176.600 -0.122 0.000 0.954 80 K CA -0.524 55.637 56.287 -0.210 0.000 0.824 80 K CB 2.266 34.533 32.500 -0.389 0.000 1.167 80 K HN 0.033 nan 8.250 nan 0.000 0.431 81 T N -1.885 112.660 114.554 -0.016 0.000 2.816 81 T HA 0.238 4.588 4.350 -0.000 0.000 0.282 81 T C 1.269 176.075 174.700 0.177 0.000 0.993 81 T CA -0.347 61.799 62.100 0.077 0.000 0.994 81 T CB 1.343 70.330 68.868 0.199 0.000 1.025 81 T HN 0.574 nan 8.240 nan 0.000 0.529 82 A N 0.120 122.937 122.820 -0.006 0.000 2.125 82 A HA 0.107 4.427 4.320 -0.000 0.000 0.219 82 A C 1.605 179.112 177.584 -0.128 0.000 1.156 82 A CA 0.862 52.819 52.037 -0.132 0.000 0.671 82 A CB -1.113 17.590 19.000 -0.495 0.000 0.794 82 A HN 0.834 nan 8.150 nan 0.000 0.459 83 F N -1.231 118.820 119.950 0.169 0.000 2.765 83 F HA 0.331 4.858 4.527 -0.000 0.000 0.302 83 F C 1.880 177.768 175.800 0.145 0.000 1.111 83 F CA 0.559 58.635 58.000 0.127 0.000 1.359 83 F CB 0.332 39.380 39.000 0.080 0.000 1.097 83 F HN 0.371 nan 8.300 nan 0.000 0.577 84 G N 0.353 109.334 108.800 0.303 0.000 2.195 84 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.246 84 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.246 84 G C 0.104 175.059 174.900 0.092 0.000 0.984 84 G CA -0.276 44.922 45.100 0.163 0.000 0.633 84 G HN 0.386 nan 8.290 nan 0.000 0.525 85 E N 0.635 120.925 120.200 0.150 0.000 2.390 85 E HA 0.394 4.744 4.350 -0.000 0.000 0.261 85 E C -0.181 176.421 176.600 0.004 0.000 1.076 85 E CA -0.092 56.367 56.400 0.098 0.000 0.905 85 E CB 0.651 30.459 29.700 0.181 0.000 0.984 85 E HN 0.310 nan 8.360 nan 0.000 0.427 86 D N 0.883 121.260 120.400 -0.037 0.000 2.325 86 D HA 0.159 4.799 4.640 -0.000 0.000 0.251 86 D C 0.611 176.804 176.300 -0.177 0.000 1.196 86 D CA 0.102 54.040 54.000 -0.104 0.000 0.866 86 D CB 0.968 41.717 40.800 -0.085 0.000 1.101 86 D HN 0.467 nan 8.370 nan 0.000 0.476 87 A N 5.003 127.642 122.820 -0.302 0.000 1.873 87 A HA -0.267 4.053 4.320 -0.000 0.000 0.218 87 A C 2.005 179.262 177.584 -0.545 0.000 1.193 87 A CA 1.860 53.602 52.037 -0.493 0.000 0.629 87 A CB -0.579 17.915 19.000 -0.843 0.000 0.826 87 A HN 0.706 nan 8.150 nan 0.000 0.447 88 K N -0.323 119.707 120.400 -0.617 0.000 2.103 88 K HA -0.137 4.183 4.320 -0.000 0.000 0.207 88 K C 2.196 178.734 176.600 -0.102 0.000 1.048 88 K CA 1.697 57.852 56.287 -0.220 0.000 0.930 88 K CB -0.207 32.283 32.500 -0.017 0.000 0.716 88 K HN 0.451 nan 8.250 nan 0.000 0.444 89 S N 0.340 115.970 115.700 -0.116 0.000 2.356 89 S HA -0.124 4.346 4.470 -0.000 0.000 0.223 89 S C 1.952 176.506 174.600 -0.076 0.000 1.032 89 S CA 1.407 59.564 58.200 -0.072 0.000 1.005 89 S CB -0.229 62.936 63.200 -0.059 0.000 0.867 89 S HN 0.143 nan 8.310 nan 0.000 0.449 90 V N 2.047 121.891 119.914 -0.116 0.000 2.343 90 V HA -0.148 3.972 4.120 -0.000 0.000 0.247 90 V C 2.257 178.284 176.094 -0.112 0.000 1.051 90 V CA 1.621 63.830 62.300 -0.152 0.000 1.036 90 V CB -0.741 30.867 31.823 -0.359 0.000 0.654 90 V HN 0.362 nan 8.190 nan 0.000 0.451 91 L N 0.705 121.881 121.223 -0.078 0.000 1.976 91 L HA -0.179 4.161 4.340 -0.000 0.000 0.209 91 L C 2.134 178.945 176.870 -0.099 0.000 1.071 91 L CA 2.259 57.065 54.840 -0.056 0.000 0.746 91 L CB -1.094 41.000 42.059 0.058 0.000 0.890 91 L HN 0.290 nan 8.230 nan 0.000 0.432 92 D N -0.182 120.185 120.400 -0.055 0.000 2.149 92 D HA -0.142 4.498 4.640 -0.000 0.000 0.198 92 D C 2.106 178.368 176.300 -0.064 0.000 0.990 92 D CA 1.410 55.378 54.000 -0.054 0.000 0.839 92 D CB -0.620 40.163 40.800 -0.028 0.000 0.948 92 D HN 0.573 nan 8.370 nan 0.000 0.460 93 G N 0.021 108.787 108.800 -0.057 0.000 2.404 93 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.215 93 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.215 93 G C 1.706 176.574 174.900 -0.053 0.000 1.174 93 G CA 1.406 46.482 45.100 -0.041 0.000 0.780 93 G HN 0.236 nan 8.290 nan 0.000 0.537 94 T N 0.920 115.425 114.554 -0.082 0.000 2.788 94 T HA -0.088 4.262 4.350 -0.000 0.000 0.268 94 T C 2.499 177.091 174.700 -0.179 0.000 1.044 94 T CA 1.127 63.157 62.100 -0.117 0.000 1.139 94 T CB -0.204 68.540 68.868 -0.207 0.000 0.867 94 T HN 0.051 nan 8.240 nan 0.000 0.454 95 V N 1.603 121.396 119.914 -0.202 0.000 2.515 95 V HA -0.132 3.988 4.120 -0.000 0.000 0.250 95 V C 2.841 178.866 176.094 -0.115 0.000 1.058 95 V CA 1.462 63.650 62.300 -0.187 0.000 1.064 95 V CB -1.162 30.561 31.823 -0.166 0.000 0.675 95 V HN 0.525 nan 8.190 nan 0.000 0.461 96 A N 0.255 123.025 122.820 -0.083 0.000 1.858 96 A HA -0.257 4.063 4.320 -0.000 0.000 0.216 96 A C 2.271 179.830 177.584 -0.042 0.000 1.190 96 A CA 2.128 54.133 52.037 -0.053 0.000 0.617 96 A CB -0.446 18.532 19.000 -0.037 0.000 0.827 96 A HN 0.532 nan 8.150 nan 0.000 0.443 97 K N -1.366 119.012 120.400 -0.038 0.000 2.097 97 K HA -0.124 4.196 4.320 -0.000 0.000 0.206 97 K C 2.002 178.587 176.600 -0.026 0.000 1.049 97 K CA 1.660 57.936 56.287 -0.018 0.000 0.933 97 K CB -0.266 32.233 32.500 -0.000 0.000 0.717 97 K HN 0.463 nan 8.250 nan 0.000 0.442 98 M N 1.498 121.064 119.600 -0.057 0.000 2.213 98 M HA -0.118 4.362 4.480 -0.000 0.000 0.263 98 M C 1.049 177.319 176.300 -0.050 0.000 1.062 98 M CA 1.644 56.905 55.300 -0.064 0.000 1.105 98 M CB -0.110 32.413 32.600 -0.129 0.000 1.385 98 M HN 0.045 nan 8.290 nan 0.000 0.417 99 N N 0.002 118.671 118.700 -0.052 0.000 2.409 99 N HA 0.083 4.823 4.740 -0.000 0.000 0.179 99 N C 1.334 176.831 175.510 -0.022 0.000 1.032 99 N CA 1.244 54.271 53.050 -0.039 0.000 0.898 99 N CB -0.249 38.212 38.487 -0.042 0.000 0.971 99 N HN 0.502 nan 8.380 nan 0.000 0.441 100 A N 0.386 123.196 122.820 -0.016 0.000 2.218 100 A HA 0.416 4.736 4.320 -0.000 0.000 0.209 100 A C 1.015 178.602 177.584 0.006 0.000 1.168 100 A CA -0.079 51.955 52.037 -0.004 0.000 0.804 100 A CB -0.174 18.824 19.000 -0.002 0.000 0.834 100 A HN 0.199 nan 8.150 nan 0.000 0.482 101 A N 0.858 123.682 122.820 0.006 0.000 2.567 101 A HA 0.268 4.588 4.320 -0.000 0.000 0.240 101 A C 1.136 178.734 177.584 0.024 0.000 1.053 101 A CA 0.095 52.145 52.037 0.021 0.000 0.755 101 A CB 0.241 19.252 19.000 0.018 0.000 0.978 101 A HN 0.413 nan 8.150 nan 0.000 0.507 102 K N 1.413 121.837 120.400 0.040 0.000 2.243 102 K HA 0.029 4.349 4.320 -0.000 0.000 0.201 102 K C -0.033 176.600 176.600 0.055 0.000 1.051 102 K CA 1.001 57.314 56.287 0.043 0.000 0.970 102 K CB 0.107 32.637 32.500 0.050 0.000 0.755 102 K HN 0.951 nan 8.250 nan 0.000 0.465 103 D N -0.335 120.106 120.400 0.069 0.000 2.665 103 D HA 0.002 4.642 4.640 -0.000 0.000 0.287 103 D C 0.259 176.568 176.300 0.015 0.000 1.266 103 D CA -0.618 53.423 54.000 0.069 0.000 0.830 103 D CB 0.958 41.863 40.800 0.174 0.000 1.356 103 D HN -0.102 nan 8.370 nan 0.000 0.437 104 K N -0.463 119.867 120.400 -0.116 0.000 2.280 104 K HA -0.095 4.225 4.320 -0.000 0.000 0.202 104 K C 1.013 177.444 176.600 -0.282 0.000 1.047 104 K CA 0.904 57.031 56.287 -0.266 0.000 0.942 104 K CB -0.306 31.914 32.500 -0.467 0.000 0.739 104 K HN 0.449 nan 8.250 nan 0.000 0.457 105 W N 1.895 123.223 121.300 0.046 0.000 2.518 105 W HA 0.080 4.740 4.660 -0.000 0.000 0.273 105 W C 2.224 178.783 176.519 0.068 0.000 1.247 105 W CA 0.490 57.870 57.345 0.058 0.000 1.288 105 W CB 0.108 29.590 29.460 0.037 0.000 1.107 105 W HN 0.240 nan 8.180 nan 0.000 0.586 106 E N 0.529 120.869 120.200 0.234 0.000 2.122 106 E HA -0.079 4.271 4.350 -0.000 0.000 0.190 106 E C 2.326 179.002 176.600 0.127 0.000 0.977 106 E CA 0.936 57.433 56.400 0.162 0.000 0.820 106 E CB -0.134 29.638 29.700 0.120 0.000 0.770 106 E HN 0.117 nan 8.360 nan 0.000 0.462 107 A N 2.087 124.958 122.820 0.086 0.000 1.883 107 A HA -0.277 4.043 4.320 -0.000 0.000 0.217 107 A C 2.050 179.702 177.584 0.113 0.000 1.186 107 A CA 1.990 54.066 52.037 0.065 0.000 0.624 107 A CB -0.782 18.228 19.000 0.017 0.000 0.822 107 A HN 0.539 nan 8.150 nan 0.000 0.444 108 E N -0.932 119.334 120.200 0.111 0.000 2.150 108 E HA -0.217 4.133 4.350 -0.000 0.000 0.193 108 E C 1.789 178.535 176.600 0.243 0.000 0.985 108 E CA 1.144 57.631 56.400 0.144 0.000 0.814 108 E CB -0.205 29.555 29.700 0.100 0.000 0.752 108 E HN 0.298 nan 8.360 nan 0.000 0.466 109 K N 0.999 121.565 120.400 0.277 0.000 2.026 109 K HA -0.076 4.244 4.320 -0.000 0.000 0.208 109 K C 2.196 178.955 176.600 0.265 0.000 1.048 109 K CA 1.184 57.661 56.287 0.317 0.000 0.929 109 K CB -0.361 32.269 32.500 0.216 0.000 0.713 109 K HN 0.323 nan 8.250 nan 0.000 0.439 110 I N 0.124 120.818 120.570 0.206 0.000 2.142 110 I HA -0.310 3.860 4.170 -0.000 0.000 0.240 110 I C 2.630 178.898 176.117 0.252 0.000 1.078 110 I CA 1.298 62.709 61.300 0.185 0.000 1.343 110 I CB -0.444 37.614 38.000 0.098 0.000 1.046 110 I HN 0.254 nan 8.210 nan 0.000 0.405 111 H N 1.534 120.673 119.070 0.114 0.000 2.270 111 H HA -0.130 4.426 4.556 -0.000 0.000 0.299 111 H C 2.259 177.706 175.328 0.199 0.000 1.077 111 H CA 1.932 58.049 56.048 0.116 0.000 1.294 111 H CB -0.338 29.450 29.762 0.044 0.000 1.371 111 H HN 0.237 nan 8.280 nan 0.000 0.491 112 I N -0.133 120.610 120.570 0.287 0.000 2.208 112 I HA -0.219 3.951 4.170 -0.000 0.000 0.245 112 I C 2.771 179.036 176.117 0.247 0.000 1.097 112 I CA 1.313 62.711 61.300 0.163 0.000 1.363 112 I CB -0.565 37.436 38.000 0.002 0.000 1.051 112 I HN 0.322 nan 8.210 nan 0.000 0.413 113 G N 0.355 109.335 108.800 0.300 0.000 2.408 113 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.217 113 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.217 113 G C 1.576 176.667 174.900 0.317 0.000 1.150 113 G CA 0.289 45.551 45.100 0.271 0.000 0.776 113 G HN 0.327 nan 8.290 nan 0.000 0.542 114 F N 1.783 121.891 119.950 0.263 0.000 2.095 114 F HA -0.042 4.484 4.527 -0.000 0.000 0.298 114 F C 2.818 178.879 175.800 0.436 0.000 1.104 114 F CA 1.602 59.814 58.000 0.353 0.000 1.232 114 F CB -0.141 38.994 39.000 0.226 0.000 0.987 114 F HN 0.001 nan 8.300 nan 0.000 0.475 115 R N -0.069 120.673 120.500 0.403 0.000 2.073 115 R HA -0.181 4.159 4.340 -0.000 0.000 0.234 115 R C 2.271 178.669 176.300 0.163 0.000 1.134 115 R CA 1.884 58.203 56.100 0.364 0.000 0.952 115 R CB -0.731 29.787 30.300 0.362 0.000 0.850 115 R HN 0.441 nan 8.270 nan 0.000 0.433 116 Q N -0.214 119.659 119.800 0.122 0.000 2.181 116 Q HA -0.138 4.202 4.340 -0.000 0.000 0.205 116 Q C 2.005 177.986 176.000 -0.032 0.000 0.980 116 Q CA 1.673 57.502 55.803 0.043 0.000 0.862 116 Q CB -0.016 28.752 28.738 0.050 0.000 0.905 116 Q HN 0.382 nan 8.270 nan 0.000 0.429 117 A N -0.646 122.121 122.820 -0.089 0.000 1.911 117 A HA -0.031 4.289 4.320 -0.000 0.000 0.212 117 A C 1.002 178.289 177.584 -0.495 0.000 1.189 117 A CA 0.607 52.443 52.037 -0.335 0.000 0.639 117 A CB -0.104 18.579 19.000 -0.529 0.000 0.839 117 A HN 0.379 nan 8.150 nan 0.000 0.449 118 Y N -0.186 120.034 120.300 -0.134 0.000 2.531 118 Y HA 0.285 4.835 4.550 -0.000 0.000 0.249 118 Y C 0.727 176.414 175.900 -0.354 0.000 1.168 118 Y CA -0.512 57.475 58.100 -0.188 0.000 1.226 118 Y CB 0.230 38.513 38.460 -0.296 0.000 1.177 118 Y HN 0.066 nan 8.280 nan 0.000 0.527 119 K N 2.873 123.048 120.400 -0.375 0.000 2.484 119 K HA 0.029 4.349 4.320 -0.000 0.000 0.280 119 K C -2.567 173.647 176.600 -0.644 0.000 1.013 119 K CA -1.526 54.182 56.287 -0.966 0.000 1.029 119 K CB 0.373 32.585 32.500 -0.480 0.000 0.902 119 K HN -0.043 nan 8.250 nan 0.000 0.481 120 P HA -0.095 nan 4.420 nan 0.000 0.267 120 P C -2.258 174.875 177.300 -0.279 0.000 1.195 120 P CA -0.691 62.187 63.100 -0.369 0.000 0.773 120 P CB 0.162 31.684 31.700 -0.297 0.000 0.837 121 P HA 0.035 nan 4.420 nan 0.000 0.253 121 P C 0.632 177.800 177.300 -0.221 0.000 1.508 121 P CA 0.401 63.384 63.100 -0.195 0.000 0.883 121 P CB -0.112 31.500 31.700 -0.147 0.000 1.519 122 I N -0.508 119.923 120.570 -0.232 0.000 2.188 122 I HA 0.056 4.226 4.170 -0.000 0.000 0.237 122 I C 1.619 177.674 176.117 -0.103 0.000 1.073 122 I CA 0.820 61.983 61.300 -0.228 0.000 1.359 122 I CB -0.796 37.094 38.000 -0.184 0.000 1.083 122 I HN 0.134 nan 8.210 nan 0.000 0.412 123 M N 1.570 121.147 119.600 -0.038 0.000 2.314 123 M HA 0.339 4.819 4.480 -0.000 0.000 0.342 123 M C -2.408 173.885 176.300 -0.012 0.000 1.171 123 M CA -1.447 53.880 55.300 0.046 0.000 1.098 123 M CB 1.731 34.445 32.600 0.190 0.000 1.559 123 M HN -0.239 nan 8.290 nan 0.000 0.459 124 P HA -0.052 nan 4.420 nan 0.000 0.268 124 P C 0.684 178.049 177.300 0.109 0.000 1.205 124 P CA -0.277 62.814 63.100 -0.014 0.000 0.771 124 P CB 0.531 32.268 31.700 0.063 0.000 0.858 125 V N 1.613 121.554 119.914 0.044 0.000 2.392 125 V HA -0.280 3.840 4.120 -0.000 0.000 0.249 125 V C 1.631 177.817 176.094 0.154 0.000 1.059 125 V CA 1.989 64.359 62.300 0.118 0.000 1.051 125 V CB -1.186 30.675 31.823 0.062 0.000 0.658 125 V HN 0.367 nan 8.190 nan 0.000 0.455 126 N N 0.129 118.862 118.700 0.055 0.000 2.094 126 N HA -0.183 4.557 4.740 -0.000 0.000 0.191 126 N C 1.739 177.203 175.510 -0.076 0.000 1.023 126 N CA 2.525 55.539 53.050 -0.059 0.000 0.857 126 N CB -0.613 37.750 38.487 -0.207 0.000 1.013 126 N HN 0.748 nan 8.380 nan 0.000 0.426 127 Y N -0.540 119.817 120.300 0.094 0.000 2.263 127 Y HA -0.053 4.497 4.550 -0.000 0.000 0.292 127 Y C 2.193 178.200 175.900 0.180 0.000 1.130 127 Y CA 0.503 58.667 58.100 0.108 0.000 1.179 127 Y CB -0.534 37.985 38.460 0.098 0.000 0.998 127 Y HN -0.034 nan 8.280 nan 0.000 0.532 128 F N 0.472 120.572 119.950 0.251 0.000 2.095 128 F HA -0.230 4.297 4.527 -0.000 0.000 0.298 128 F C 1.853 177.787 175.800 0.224 0.000 1.104 128 F CA 1.614 59.774 58.000 0.267 0.000 1.232 128 F CB -0.485 38.606 39.000 0.153 0.000 0.987 128 F HN -0.089 nan 8.300 nan 0.000 0.475 129 L N -0.371 120.982 121.223 0.217 0.000 2.291 129 L HA -0.145 4.195 4.340 -0.000 0.000 0.214 129 L C 1.973 178.838 176.870 -0.009 0.000 1.120 129 L CA 1.129 56.018 54.840 0.081 0.000 0.799 129 L CB -0.741 41.389 42.059 0.117 0.000 0.925 129 L HN 0.150 nan 8.230 nan 0.000 0.446 130 D N 0.422 120.821 120.400 -0.002 0.000 2.149 130 D HA -0.113 4.527 4.640 -0.000 0.000 0.201 130 D C 2.107 178.348 176.300 -0.097 0.000 0.972 130 D CA 1.368 55.342 54.000 -0.043 0.000 0.835 130 D CB 0.094 40.873 40.800 -0.036 0.000 0.966 130 D HN 0.190 nan 8.370 nan 0.000 0.476 131 G N 0.434 109.163 108.800 -0.118 0.000 2.402 131 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.216 131 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.216 131 G C 1.623 176.297 174.900 -0.377 0.000 1.162 131 G CA 0.438 45.349 45.100 -0.314 0.000 0.777 131 G HN 0.175 nan 8.290 nan 0.000 0.539 132 E N 0.327 120.356 120.200 -0.285 0.000 2.118 132 E HA -0.152 4.198 4.350 -0.000 0.000 0.195 132 E C 2.452 178.980 176.600 -0.120 0.000 0.992 132 E CA 0.857 57.147 56.400 -0.183 0.000 0.804 132 E CB -0.267 29.378 29.700 -0.093 0.000 0.741 132 E HN 0.583 nan 8.360 nan 0.000 0.458 133 R N 0.716 121.150 120.500 -0.109 0.000 2.070 133 R HA -0.150 4.190 4.340 -0.000 0.000 0.233 133 R C 2.197 178.431 176.300 -0.110 0.000 1.137 133 R CA 1.718 57.770 56.100 -0.080 0.000 0.945 133 R CB -0.136 30.125 30.300 -0.064 0.000 0.845 133 R HN 0.153 nan 8.270 nan 0.000 0.430 134 Q N 0.353 120.058 119.800 -0.158 0.000 2.049 134 Q HA -0.044 4.296 4.340 -0.000 0.000 0.198 134 Q C 2.354 178.226 176.000 -0.213 0.000 0.971 134 Q CA 1.518 57.221 55.803 -0.166 0.000 0.833 134 Q CB -0.008 28.626 28.738 -0.173 0.000 0.896 134 Q HN 0.367 nan 8.270 nan 0.000 0.434 135 L N -0.185 120.827 121.223 -0.352 0.000 2.046 135 L HA -0.120 4.220 4.340 -0.000 0.000 0.208 135 L C 2.409 179.105 176.870 -0.291 0.000 1.077 135 L CA 1.204 55.764 54.840 -0.467 0.000 0.747 135 L CB -0.877 40.624 42.059 -0.930 0.000 0.896 135 L HN 0.360 nan 8.230 nan 0.000 0.432 136 G N -0.810 107.888 108.800 -0.169 0.000 2.422 136 G HA2 -0.227 3.732 3.960 -0.000 0.000 0.218 136 G HA3 -0.227 3.732 3.960 -0.000 0.000 0.218 136 G C 1.588 176.501 174.900 0.022 0.000 1.146 136 G CA 1.257 46.419 45.100 0.102 0.000 0.769 136 G HN 0.272 nan 8.290 nan 0.000 0.547 137 T N 0.362 114.895 114.554 -0.035 0.000 2.746 137 T HA -0.098 4.252 4.350 -0.000 0.000 0.267 137 T C 2.446 177.124 174.700 -0.036 0.000 1.039 137 T CA 1.489 63.568 62.100 -0.036 0.000 1.142 137 T CB -0.082 68.756 68.868 -0.049 0.000 0.866 137 T HN 0.273 nan 8.240 nan 0.000 0.444 138 R N 0.870 121.340 120.500 -0.051 0.000 2.075 138 R HA 0.066 4.406 4.340 -0.000 0.000 0.232 138 R C 2.172 178.456 176.300 -0.026 0.000 1.126 138 R CA 0.936 57.010 56.100 -0.044 0.000 0.963 138 R CB -1.018 29.245 30.300 -0.063 0.000 0.858 138 R HN 0.294 nan 8.270 nan 0.000 0.435 139 L N 0.107 121.330 121.223 -0.000 0.000 2.042 139 L HA -0.093 4.247 4.340 -0.000 0.000 0.210 139 L C 1.960 178.823 176.870 -0.012 0.000 1.076 139 L CA 1.936 56.789 54.840 0.021 0.000 0.749 139 L CB -0.412 41.718 42.059 0.120 0.000 0.893 139 L HN 0.311 nan 8.230 nan 0.000 0.432 140 M N -1.163 118.431 119.600 -0.009 0.000 2.099 140 M HA -0.184 4.296 4.480 -0.000 0.000 0.262 140 M C 2.124 178.403 176.300 -0.035 0.000 1.067 140 M CA 1.699 56.982 55.300 -0.028 0.000 1.124 140 M CB -0.475 32.108 32.600 -0.028 0.000 1.353 140 M HN 0.258 nan 8.290 nan 0.000 0.410 141 E N 0.693 120.875 120.200 -0.031 0.000 2.070 141 E HA -0.225 4.125 4.350 -0.000 0.000 0.197 141 E C 1.998 178.580 176.600 -0.030 0.000 1.004 141 E CA 1.370 57.753 56.400 -0.029 0.000 0.805 141 E CB -0.317 29.367 29.700 -0.027 0.000 0.744 141 E HN 0.481 nan 8.360 nan 0.000 0.451 142 L N 0.150 121.351 121.223 -0.037 0.000 2.056 142 L HA -0.167 4.173 4.340 -0.000 0.000 0.207 142 L C 2.628 179.457 176.870 -0.069 0.000 1.078 142 L CA 1.140 55.950 54.840 -0.049 0.000 0.749 142 L CB -0.289 41.736 42.059 -0.057 0.000 0.901 142 L HN 0.044 nan 8.230 nan 0.000 0.433 143 R N -0.083 120.372 120.500 -0.074 0.000 2.073 143 R HA -0.053 4.287 4.340 -0.000 0.000 0.229 143 R C 1.485 177.800 176.300 0.025 0.000 1.120 143 R CA 1.038 57.096 56.100 -0.070 0.000 0.967 143 R CB -0.177 30.085 30.300 -0.063 0.000 0.862 143 R HN 0.346 nan 8.270 nan 0.000 0.436 144 N N 0.828 119.529 118.700 0.002 0.000 2.434 144 N HA -0.027 4.713 4.740 -0.000 0.000 0.196 144 N C -0.406 175.110 175.510 0.010 0.000 1.183 144 N CA 0.214 53.259 53.050 -0.009 0.000 0.849 144 N CB 0.143 38.572 38.487 -0.098 0.000 0.992 144 N HN 0.048 nan 8.380 nan 0.000 0.460 145 L N 1.714 122.946 121.223 0.015 0.000 2.265 145 L HA 0.258 4.598 4.340 -0.000 0.000 0.288 145 L C -0.078 176.812 176.870 0.034 0.000 1.058 145 L CA -0.043 54.809 54.840 0.019 0.000 0.809 145 L CB 0.255 42.318 42.059 0.006 0.000 1.179 145 L HN 0.112 nan 8.230 nan 0.000 0.429 146 N N 3.861 122.594 118.700 0.056 0.000 2.705 146 N HA -0.341 4.399 4.740 -0.000 0.000 0.255 146 N C 0.615 176.151 175.510 0.043 0.000 1.008 146 N CA 1.241 54.332 53.050 0.069 0.000 0.742 146 N CB -1.392 37.126 38.487 0.051 0.000 0.906 146 N HN 0.812 nan 8.380 nan 0.000 0.541 147 Y N -0.164 120.044 120.300 -0.155 0.000 2.274 147 Y HA -0.199 4.351 4.550 -0.000 0.000 0.290 147 Y C 1.479 177.126 175.900 -0.421 0.000 1.145 147 Y CA 1.763 59.650 58.100 -0.356 0.000 1.203 147 Y CB -0.056 38.052 38.460 -0.586 0.000 0.984 147 Y HN 0.403 nan 8.280 nan 0.000 0.533 148 Y N -1.241 119.127 120.300 0.113 0.000 2.458 148 Y HA 0.054 4.604 4.550 -0.000 0.000 0.256 148 Y C 1.739 177.647 175.900 0.012 0.000 1.159 148 Y CA -0.133 57.992 58.100 0.041 0.000 1.261 148 Y CB 0.005 38.526 38.460 0.101 0.000 1.119 148 Y HN 0.040 nan 8.280 nan 0.000 0.524 149 D N 0.328 120.802 120.400 0.123 0.000 2.092 149 D HA -0.114 4.526 4.640 -0.000 0.000 0.193 149 D C 0.628 176.963 176.300 0.058 0.000 0.994 149 D CA 1.353 55.405 54.000 0.086 0.000 0.828 149 D CB -0.605 40.234 40.800 0.065 0.000 0.963 149 D HN 0.070 nan 8.370 nan 0.000 0.450 150 T N 3.980 118.551 114.554 0.029 0.000 2.784 150 T HA 0.173 4.523 4.350 -0.000 0.000 0.291 150 T C -2.127 172.589 174.700 0.027 0.000 0.942 150 T CA -1.033 61.084 62.100 0.028 0.000 1.161 150 T CB 1.152 70.038 68.868 0.031 0.000 0.885 150 T HN 0.078 nan 8.240 nan 0.000 0.534 151 P HA 0.174 nan 4.420 nan 0.000 0.272 151 P C 1.084 178.400 177.300 0.027 0.000 1.223 151 P CA -0.474 62.646 63.100 0.034 0.000 0.784 151 P CB 0.944 32.662 31.700 0.030 0.000 0.923 152 L N 0.821 122.061 121.223 0.028 0.000 2.089 152 L HA -0.267 4.073 4.340 -0.000 0.000 0.213 152 L C 2.303 179.186 176.870 0.023 0.000 1.079 152 L CA 1.845 56.700 54.840 0.024 0.000 0.758 152 L CB -0.765 41.310 42.059 0.027 0.000 0.891 152 L HN 0.357 nan 8.230 nan 0.000 0.433 153 E N 0.027 120.239 120.200 0.020 0.000 2.058 153 E HA -0.270 4.080 4.350 -0.000 0.000 0.194 153 E C 1.962 178.569 176.600 0.013 0.000 0.997 153 E CA 1.564 57.974 56.400 0.016 0.000 0.801 153 E CB -0.184 29.524 29.700 0.014 0.000 0.746 153 E HN 0.491 nan 8.360 nan 0.000 0.450 154 E N 0.192 120.401 120.200 0.015 0.000 2.072 154 E HA -0.146 4.204 4.350 -0.000 0.000 0.191 154 E C 1.920 178.531 176.600 0.018 0.000 0.985 154 E CA 0.630 57.036 56.400 0.011 0.000 0.801 154 E CB -0.241 29.469 29.700 0.017 0.000 0.750 154 E HN 0.179 nan 8.360 nan 0.000 0.452 155 L N 1.162 122.408 121.223 0.037 0.000 2.079 155 L HA -0.149 4.191 4.340 -0.000 0.000 0.210 155 L C 2.180 179.090 176.870 0.066 0.000 1.081 155 L CA 1.842 56.725 54.840 0.071 0.000 0.752 155 L CB -0.354 41.734 42.059 0.049 0.000 0.896 155 L HN 0.070 nan 8.230 nan 0.000 0.433 156 R N -0.666 119.857 120.500 0.037 0.000 2.096 156 R HA -0.135 4.205 4.340 -0.000 0.000 0.235 156 R C 2.243 178.546 176.300 0.005 0.000 1.127 156 R CA 1.506 57.625 56.100 0.031 0.000 0.968 156 R CB -0.313 30.000 30.300 0.022 0.000 0.861 156 R HN 0.382 nan 8.270 nan 0.000 0.440 157 K N 0.686 121.077 120.400 -0.015 0.000 2.057 157 K HA -0.163 4.157 4.320 -0.000 0.000 0.206 157 K C 2.197 178.732 176.600 -0.109 0.000 1.050 157 K CA 1.380 57.637 56.287 -0.050 0.000 0.935 157 K CB -0.041 32.431 32.500 -0.047 0.000 0.715 157 K HN 0.317 nan 8.250 nan 0.000 0.439 158 Q N 0.360 120.083 119.800 -0.129 0.000 2.050 158 Q HA -0.178 4.162 4.340 -0.000 0.000 0.202 158 Q C 2.186 177.928 176.000 -0.430 0.000 0.980 158 Q CA 1.250 56.847 55.803 -0.344 0.000 0.840 158 Q CB -0.183 28.401 28.738 -0.257 0.000 0.898 158 Q HN 0.085 nan 8.270 nan 0.000 0.424 159 R N 0.495 120.947 120.500 -0.080 0.000 2.148 159 R HA -0.067 4.273 4.340 -0.000 0.000 0.227 159 R C 0.917 177.218 176.300 0.002 0.000 1.103 159 R CA 1.537 57.688 56.100 0.084 0.000 0.983 159 R CB -0.564 29.852 30.300 0.193 0.000 0.874 159 R HN 0.371 nan 8.270 nan 0.000 0.451 160 G N -0.051 108.722 108.800 -0.044 0.000 2.149 160 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.235 160 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.235 160 G C 0.102 175.000 174.900 -0.003 0.000 1.018 160 G CA 0.291 45.365 45.100 -0.043 0.000 0.728 160 G HN 0.650 nan 8.290 nan 0.000 0.508 161 V N -1.431 118.492 119.914 0.016 0.000 3.133 161 V HA 0.793 4.913 4.120 -0.000 0.000 0.305 161 V C 0.765 176.864 176.094 0.009 0.000 1.084 161 V CA -0.289 62.024 62.300 0.023 0.000 1.089 161 V CB 1.520 33.363 31.823 0.034 0.000 1.073 161 V HN 0.651 nan 8.190 nan 0.000 0.477 162 R N 3.378 123.883 120.500 0.008 0.000 2.215 162 R HA 0.550 4.890 4.340 -0.000 0.000 0.336 162 R C -1.236 175.072 176.300 0.012 0.000 0.996 162 R CA -0.631 55.472 56.100 0.005 0.000 0.847 162 R CB 1.159 31.460 30.300 0.001 0.000 1.127 162 R HN 0.769 nan 8.270 nan 0.000 0.465 163 V N 6.600 126.523 119.914 0.016 0.000 2.450 163 V HA -0.027 4.093 4.120 -0.000 0.000 0.281 163 V C 1.412 177.528 176.094 0.035 0.000 1.019 163 V CA 0.021 62.337 62.300 0.027 0.000 1.062 163 V CB 0.934 32.774 31.823 0.029 0.000 0.979 163 V HN 0.790 nan 8.190 nan 0.000 0.477 164 V N 1.161 121.105 119.914 0.050 0.000 3.125 164 V HA 0.332 4.452 4.120 -0.000 0.000 0.249 164 V C 0.517 176.685 176.094 0.123 0.000 1.113 164 V CA 0.702 63.038 62.300 0.059 0.000 1.106 164 V CB -0.312 31.540 31.823 0.048 0.000 0.768 164 V HN 0.876 nan 8.190 nan 0.000 0.468 165 H N -0.525 118.545 119.070 -0.001 0.000 3.140 165 H HA 0.704 5.260 4.556 -0.000 0.000 0.336 165 H C -1.894 173.436 175.328 0.003 0.000 1.142 165 H CA -1.233 54.816 56.048 0.001 0.000 1.308 165 H CB 1.285 31.047 29.762 0.000 0.000 1.970 165 H HN 0.230 nan 8.280 nan 0.000 0.521 166 L N 3.948 125.378 121.223 0.344 0.000 2.408 166 L HA 0.550 4.890 4.340 -0.000 0.000 0.268 166 L C -0.566 176.297 176.870 -0.012 0.000 0.986 166 L CA -0.607 54.248 54.840 0.025 0.000 0.820 166 L CB 2.459 44.556 42.059 0.063 0.000 1.303 166 L HN 0.561 nan 8.230 nan 0.000 0.411 167 Q N 1.402 121.126 119.800 -0.127 0.000 2.315 167 Q HA 0.674 5.014 4.340 -0.000 0.000 0.273 167 Q C -1.674 174.306 176.000 -0.033 0.000 1.053 167 Q CA -0.298 55.468 55.803 -0.061 0.000 0.817 167 Q CB 2.749 31.389 28.738 -0.163 0.000 1.326 167 Q HN 0.743 nan 8.270 nan 0.000 0.423 168 S N 0.000 115.701 115.700 0.002 0.000 2.498 168 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 168 S CA 0.000 58.201 58.200 0.002 0.000 1.107 168 S CB 0.000 63.204 63.200 0.007 0.000 0.593 168 S HN 0.000 nan 8.310 nan 0.000 0.517