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 1fz4_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 0.000 176.599 176.600 -0.001 0.000 0.988 3 K CA 0.000 56.287 56.287 -0.001 0.000 0.838 3 K CB 0.000 32.499 32.500 -0.001 0.000 1.064 4 L N 2.974 124.195 121.223 -0.004 0.000 3.069 4 L HA 0.412 4.752 4.340 -0.000 0.000 0.271 4 L C 0.680 177.542 176.870 -0.013 0.000 1.201 4 L CA 0.267 55.105 54.840 -0.005 0.000 1.015 4 L CB 0.642 42.702 42.059 0.001 0.000 1.371 4 L HN 0.679 nan 8.230 nan 0.000 0.574 5 G N -0.170 108.620 108.800 -0.017 0.000 2.855 5 G HA2 -0.007 3.953 3.960 -0.000 0.000 0.248 5 G HA3 -0.007 3.953 3.960 -0.000 0.000 0.248 5 G C 1.063 175.944 174.900 -0.031 0.000 1.243 5 G CA 0.118 45.209 45.100 -0.017 0.000 0.881 5 G HN 0.271 nan 8.290 nan 0.000 0.598 6 I N -0.790 119.778 120.570 -0.002 0.000 2.400 6 I HA -0.028 4.142 4.170 -0.000 0.000 0.248 6 I C 2.112 178.125 176.117 -0.174 0.000 1.109 6 I CA 0.849 62.122 61.300 -0.045 0.000 1.425 6 I CB -0.148 37.879 38.000 0.046 0.000 1.094 6 I HN 0.554 nan 8.210 nan 0.000 0.425 7 H N -1.420 117.548 119.070 -0.171 0.000 2.582 7 H HA 0.249 4.805 4.556 -0.000 0.000 0.269 7 H C 0.533 175.645 175.328 -0.359 0.000 0.962 7 H CA 0.215 56.103 56.048 -0.267 0.000 1.230 7 H CB 1.013 30.667 29.762 -0.180 0.000 1.445 7 H HN 0.092 nan 8.280 nan 0.000 0.528 8 S N 1.093 116.721 115.700 -0.120 0.000 2.672 8 S HA 0.358 4.828 4.470 -0.000 0.000 0.291 8 S C -1.155 173.383 174.600 -0.102 0.000 1.145 8 S CA -0.840 57.268 58.200 -0.153 0.000 1.013 8 S CB 0.740 63.890 63.200 -0.083 0.000 1.017 8 S HN 0.643 nan 8.310 nan 0.000 0.487 9 N N 2.236 120.873 118.700 -0.106 0.000 2.825 9 N HA 0.414 5.154 4.740 -0.000 0.000 0.253 9 N C -0.295 175.208 175.510 -0.012 0.000 1.426 9 N CA -0.791 52.231 53.050 -0.048 0.000 0.851 9 N CB 0.209 38.669 38.487 -0.045 0.000 1.470 9 N HN 0.183 nan 8.380 nan 0.000 0.517 10 D N -0.571 119.836 120.400 0.013 0.000 2.149 10 D HA -0.150 4.490 4.640 -0.000 0.000 0.198 10 D C 1.200 177.545 176.300 0.075 0.000 0.990 10 D CA 1.620 55.642 54.000 0.036 0.000 0.839 10 D CB -0.270 40.549 40.800 0.031 0.000 0.948 10 D HN 0.680 nan 8.370 nan 0.000 0.460 11 T N 0.352 114.961 114.554 0.093 0.000 2.708 11 T HA -0.124 4.226 4.350 -0.000 0.000 0.266 11 T C 1.985 176.855 174.700 0.283 0.000 1.037 11 T CA 1.007 63.217 62.100 0.182 0.000 1.146 11 T CB 0.138 69.105 68.868 0.164 0.000 0.865 11 T HN 0.104 nan 8.240 nan 0.000 0.435 12 R N 0.547 121.152 120.500 0.175 0.000 2.075 12 R HA -0.057 4.283 4.340 -0.000 0.000 0.232 12 R C 2.168 178.640 176.300 0.286 0.000 1.126 12 R CA 1.569 57.803 56.100 0.223 0.000 0.963 12 R CB -0.264 29.950 30.300 -0.143 0.000 0.858 12 R HN 0.383 nan 8.270 nan 0.000 0.435 13 D N 0.676 121.169 120.400 0.156 0.000 2.178 13 D HA -0.110 4.530 4.640 -0.000 0.000 0.201 13 D C 1.774 178.159 176.300 0.141 0.000 0.980 13 D CA 1.318 55.402 54.000 0.140 0.000 0.842 13 D CB -0.216 40.629 40.800 0.074 0.000 0.948 13 D HN 0.223 nan 8.370 nan 0.000 0.472 14 A N 0.296 123.195 122.820 0.132 0.000 1.865 14 A HA -0.178 4.142 4.320 -0.000 0.000 0.217 14 A C 2.124 179.705 177.584 -0.006 0.000 1.191 14 A CA 1.298 53.355 52.037 0.033 0.000 0.623 14 A CB -1.261 17.739 19.000 0.000 0.000 0.826 14 A HN 0.284 nan 8.150 nan 0.000 0.444 15 W N 0.118 121.490 121.300 0.119 0.000 2.402 15 W HA -0.102 4.558 4.660 -0.000 0.000 0.286 15 W C 2.271 178.837 176.519 0.080 0.000 1.221 15 W CA 1.609 59.020 57.345 0.111 0.000 1.257 15 W CB -0.541 29.007 29.460 0.147 0.000 1.120 15 W HN 0.176 nan 8.180 nan 0.000 0.551 16 V N 0.646 120.750 119.914 0.316 0.000 2.332 16 V HA -0.363 3.756 4.120 -0.000 0.000 0.248 16 V C 2.050 178.208 176.094 0.108 0.000 1.055 16 V CA 2.130 64.554 62.300 0.206 0.000 1.038 16 V CB -1.138 30.816 31.823 0.218 0.000 0.651 16 V HN 0.243 nan 8.190 nan 0.000 0.450 17 N N 0.496 119.240 118.700 0.073 0.000 2.142 17 N HA -0.171 4.569 4.740 -0.000 0.000 0.186 17 N C 1.912 177.415 175.510 -0.011 0.000 1.023 17 N CA 1.580 54.641 53.050 0.019 0.000 0.852 17 N CB -0.314 38.172 38.487 -0.002 0.000 0.998 17 N HN 0.544 nan 8.380 nan 0.000 0.424 18 K N 1.036 121.407 120.400 -0.049 0.000 2.147 18 K HA -0.015 4.305 4.320 -0.000 0.000 0.205 18 K C 1.951 178.544 176.600 -0.013 0.000 1.049 18 K CA 0.797 57.029 56.287 -0.091 0.000 0.936 18 K CB -0.002 32.339 32.500 -0.266 0.000 0.722 18 K HN 0.119 nan 8.250 nan 0.000 0.446 19 I N 0.404 120.999 120.570 0.042 0.000 2.406 19 I HA -0.145 4.025 4.170 -0.000 0.000 0.249 19 I C 2.273 178.395 176.117 0.008 0.000 1.122 19 I CA 0.772 62.094 61.300 0.038 0.000 1.431 19 I CB -0.277 37.748 38.000 0.042 0.000 1.087 19 I HN 0.134 nan 8.210 nan 0.000 0.424 20 A N 0.176 123.002 122.820 0.009 0.000 2.125 20 A HA -0.166 4.154 4.320 -0.000 0.000 0.219 20 A C 2.034 179.614 177.584 -0.006 0.000 1.156 20 A CA 1.222 53.259 52.037 0.001 0.000 0.671 20 A CB -0.271 18.733 19.000 0.007 0.000 0.794 20 A HN 0.372 nan 8.150 nan 0.000 0.459 21 Q N -0.669 119.125 119.800 -0.009 0.000 2.360 21 Q HA 0.260 4.600 4.340 -0.000 0.000 0.202 21 Q C -0.225 175.768 176.000 -0.011 0.000 0.915 21 Q CA 0.273 56.068 55.803 -0.013 0.000 0.943 21 Q CB -0.053 28.673 28.738 -0.021 0.000 1.064 21 Q HN 0.622 nan 8.270 nan 0.000 0.511 22 L N 2.300 123.518 121.223 -0.009 0.000 2.265 22 L HA 0.276 4.616 4.340 -0.000 0.000 0.288 22 L C 0.487 177.347 176.870 -0.018 0.000 1.058 22 L CA -0.180 54.654 54.840 -0.010 0.000 0.809 22 L CB 0.603 42.658 42.059 -0.007 0.000 1.179 22 L HN 0.048 nan 8.230 nan 0.000 0.429 23 N N 1.390 120.079 118.700 -0.018 0.000 2.387 23 N HA 0.148 4.888 4.740 -0.000 0.000 0.259 23 N C -0.561 174.933 175.510 -0.027 0.000 1.369 23 N CA -0.205 52.831 53.050 -0.023 0.000 0.867 23 N CB 1.584 40.060 38.487 -0.018 0.000 1.341 23 N HN 0.425 nan 8.380 nan 0.000 0.495 24 T N 1.070 115.607 114.554 -0.029 0.000 2.921 24 T HA 0.189 4.539 4.350 -0.000 0.000 0.297 24 T C 1.031 175.703 174.700 -0.046 0.000 1.013 24 T CA -0.489 61.591 62.100 -0.033 0.000 0.990 24 T CB 2.615 71.473 68.868 -0.017 0.000 1.023 24 T HN -0.076 nan 8.240 nan 0.000 0.447 25 L N 3.207 124.383 121.223 -0.078 0.000 2.012 25 L HA -0.013 4.327 4.340 -0.000 0.000 0.210 25 L C 2.329 179.164 176.870 -0.059 0.000 1.073 25 L CA 2.115 56.888 54.840 -0.113 0.000 0.748 25 L CB -0.481 41.448 42.059 -0.217 0.000 0.891 25 L HN 0.867 nan 8.230 nan 0.000 0.431 26 E N -0.589 119.600 120.200 -0.018 0.000 2.058 26 E HA -0.271 4.079 4.350 -0.000 0.000 0.194 26 E C 2.195 178.834 176.600 0.065 0.000 0.997 26 E CA 1.537 57.969 56.400 0.052 0.000 0.801 26 E CB -0.075 29.658 29.700 0.055 0.000 0.746 26 E HN 0.515 nan 8.360 nan 0.000 0.450 27 K N 0.050 120.469 120.400 0.032 0.000 1.978 27 K HA -0.194 4.126 4.320 -0.000 0.000 0.214 27 K C 2.242 178.867 176.600 0.042 0.000 1.049 27 K CA 1.322 57.630 56.287 0.034 0.000 0.939 27 K CB -0.321 32.189 32.500 0.016 0.000 0.721 27 K HN 0.176 nan 8.250 nan 0.000 0.441 28 A N 1.421 124.251 122.820 0.016 0.000 1.892 28 A HA -0.213 4.107 4.320 -0.000 0.000 0.218 28 A C 2.377 179.967 177.584 0.011 0.000 1.188 28 A CA 2.260 54.300 52.037 0.005 0.000 0.631 28 A CB -0.931 18.052 19.000 -0.029 0.000 0.822 28 A HN 0.423 nan 8.150 nan 0.000 0.447 29 A N -0.544 122.275 122.820 -0.001 0.000 1.940 29 A HA -0.189 4.131 4.320 -0.000 0.000 0.219 29 A C 1.979 179.674 177.584 0.185 0.000 1.176 29 A CA 2.291 54.313 52.037 -0.026 0.000 0.631 29 A CB -0.496 18.408 19.000 -0.160 0.000 0.814 29 A HN 0.585 nan 8.150 nan 0.000 0.446 30 E N -0.406 119.945 120.200 0.251 0.000 2.072 30 E HA -0.173 4.177 4.350 -0.000 0.000 0.191 30 E C 1.970 178.655 176.600 0.140 0.000 0.985 30 E CA 1.606 58.140 56.400 0.223 0.000 0.801 30 E CB -0.363 29.412 29.700 0.124 0.000 0.750 30 E HN 0.593 nan 8.360 nan 0.000 0.452 31 M N -0.455 119.213 119.600 0.114 0.000 2.159 31 M HA -0.121 4.359 4.480 -0.000 0.000 0.263 31 M C 1.942 178.327 176.300 0.141 0.000 1.063 31 M CA 1.196 56.573 55.300 0.128 0.000 1.110 31 M CB -0.077 32.598 32.600 0.125 0.000 1.374 31 M HN 0.343 nan 8.290 nan 0.000 0.411 32 L N 0.735 122.008 121.223 0.084 0.000 2.017 32 L HA -0.203 4.137 4.340 -0.000 0.000 0.208 32 L C 2.286 179.212 176.870 0.094 0.000 1.073 32 L CA 2.038 56.906 54.840 0.046 0.000 0.745 32 L CB -0.775 41.261 42.059 -0.038 0.000 0.894 32 L HN 0.303 nan 8.230 nan 0.000 0.432 33 K N -1.209 119.258 120.400 0.112 0.000 2.097 33 K HA -0.252 4.068 4.320 -0.000 0.000 0.206 33 K C 2.217 178.845 176.600 0.048 0.000 1.049 33 K CA 1.525 57.868 56.287 0.094 0.000 0.933 33 K CB -0.081 32.529 32.500 0.183 0.000 0.717 33 K HN 0.378 nan 8.250 nan 0.000 0.442 34 Q N 0.141 119.979 119.800 0.063 0.000 2.083 34 Q HA -0.134 4.206 4.340 -0.000 0.000 0.198 34 Q C 1.741 177.725 176.000 -0.027 0.000 0.969 34 Q CA 1.636 57.450 55.803 0.019 0.000 0.838 34 Q CB -0.451 28.316 28.738 0.049 0.000 0.900 34 Q HN 0.386 nan 8.270 nan 0.000 0.436 35 F N 0.625 120.498 119.950 -0.128 0.000 2.126 35 F HA -0.176 4.351 4.527 -0.000 0.000 0.299 35 F C 2.020 177.648 175.800 -0.287 0.000 1.096 35 F CA 1.719 59.560 58.000 -0.266 0.000 1.255 35 F CB -0.017 38.874 39.000 -0.180 0.000 0.997 35 F HN 0.030 nan 8.300 nan 0.000 0.479 36 R N -0.758 119.767 120.500 0.042 0.000 2.096 36 R HA -0.171 4.169 4.340 -0.000 0.000 0.235 36 R C 2.164 178.377 176.300 -0.144 0.000 1.127 36 R CA 1.641 57.723 56.100 -0.030 0.000 0.968 36 R CB -0.291 30.026 30.300 0.028 0.000 0.861 36 R HN 0.289 nan 8.270 nan 0.000 0.440 37 M N 0.493 120.014 119.600 -0.131 0.000 2.132 37 M HA -0.122 4.358 4.480 -0.000 0.000 0.263 37 M C 1.302 177.489 176.300 -0.188 0.000 1.065 37 M CA 1.560 56.791 55.300 -0.115 0.000 1.122 37 M CB -0.622 31.932 32.600 -0.076 0.000 1.365 37 M HN 0.036 nan 8.290 nan 0.000 0.411 38 D N -0.781 119.418 120.400 -0.336 0.000 2.149 38 D HA -0.097 4.543 4.640 -0.000 0.000 0.201 38 D C 1.559 177.653 176.300 -0.343 0.000 0.972 38 D CA 1.191 54.944 54.000 -0.412 0.000 0.835 38 D CB -0.003 40.382 40.800 -0.691 0.000 0.966 38 D HN 0.426 nan 8.370 nan 0.000 0.476 39 H N -1.260 117.454 119.070 -0.592 0.000 2.893 39 H HA 0.195 4.751 4.556 -0.000 0.000 0.270 39 H C 0.537 175.305 175.328 -0.933 0.000 1.095 39 H CA 0.058 55.641 56.048 -0.775 0.000 1.186 39 H CB 0.298 29.441 29.762 -1.032 0.000 1.562 39 H HN 0.066 nan 8.280 nan 0.000 0.536 40 T N -0.510 113.715 114.554 -0.549 0.000 2.932 40 T HA 0.525 4.875 4.350 -0.000 0.000 0.289 40 T C 0.081 174.583 174.700 -0.331 0.000 1.039 40 T CA 0.076 61.855 62.100 -0.536 0.000 1.024 40 T CB 2.783 71.537 68.868 -0.190 0.000 1.090 40 T HN 0.446 nan 8.240 nan 0.000 0.496 41 T N -0.880 113.518 114.554 -0.259 0.000 0.541 41 T HA -0.076 4.274 4.350 -0.000 0.000 0.774 41 T C -2.309 172.262 174.700 -0.215 0.000 0.992 41 T CA -0.029 61.946 62.100 -0.208 0.000 4.077 41 T CB -2.203 66.542 68.868 -0.206 0.000 2.303 41 T HN 0.543 nan 8.240 nan 0.000 0.398 42 P HA 0.143 nan 4.420 nan 0.000 0.228 42 P C 0.803 178.207 177.300 0.172 0.000 1.151 42 P CA 0.760 63.836 63.100 -0.040 0.000 0.770 42 P CB -0.124 31.497 31.700 -0.132 0.000 0.786 43 F N -0.462 119.496 119.950 0.014 0.000 2.641 43 F HA 0.167 4.694 4.527 -0.000 0.000 0.302 43 F C 1.391 177.160 175.800 -0.051 0.000 1.098 43 F CA -1.125 56.880 58.000 0.009 0.000 1.318 43 F CB -0.959 38.052 39.000 0.019 0.000 1.035 43 F HN -0.100 nan 8.300 nan 0.000 0.551 44 R N 0.350 120.852 120.500 0.003 0.000 2.640 44 R HA -0.023 4.317 4.340 -0.000 0.000 0.270 44 R C 0.527 176.791 176.300 -0.061 0.000 1.024 44 R CA 0.223 56.237 56.100 -0.143 0.000 1.085 44 R CB 0.001 30.051 30.300 -0.418 0.000 0.963 44 R HN 0.283 nan 8.270 nan 0.000 0.426 45 N N -0.195 118.472 118.700 -0.056 0.000 2.364 45 N HA -0.144 4.596 4.740 -0.000 0.000 0.183 45 N C -0.089 175.437 175.510 0.027 0.000 1.022 45 N CA 1.307 54.355 53.050 -0.005 0.000 0.883 45 N CB 0.086 38.561 38.487 -0.019 0.000 0.965 45 N HN 0.778 nan 8.380 nan 0.000 0.438 46 S N -1.594 114.103 115.700 -0.005 0.000 2.586 46 S HA 0.186 4.656 4.470 -0.000 0.000 0.277 46 S C -1.158 173.397 174.600 -0.076 0.000 1.131 46 S CA -0.867 57.361 58.200 0.046 0.000 0.848 46 S CB 0.205 63.441 63.200 0.059 0.000 1.091 46 S HN 0.081 nan 8.310 nan 0.000 0.453 47 Y N 1.739 122.010 120.300 -0.048 0.000 2.532 47 Y HA 0.244 4.794 4.550 -0.000 0.000 0.283 47 Y C 2.090 177.942 175.900 -0.080 0.000 1.181 47 Y CA 0.137 58.194 58.100 -0.071 0.000 1.256 47 Y CB 0.057 38.498 38.460 -0.032 0.000 1.112 47 Y HN 0.899 nan 8.280 nan 0.000 0.521 48 E N -0.153 120.042 120.200 -0.008 0.000 2.209 48 E HA -0.173 4.177 4.350 -0.000 0.000 0.196 48 E C 0.961 177.515 176.600 -0.078 0.000 0.993 48 E CA 1.298 57.681 56.400 -0.027 0.000 0.819 48 E CB -0.267 29.418 29.700 -0.025 0.000 0.745 48 E HN 0.469 nan 8.360 nan 0.000 0.477 49 L N 1.032 122.124 121.223 -0.218 0.000 2.910 49 L HA 0.129 4.469 4.340 -0.000 0.000 0.252 49 L C 1.210 178.096 176.870 0.026 0.000 1.195 49 L CA -0.200 54.545 54.840 -0.159 0.000 1.003 49 L CB 0.202 42.023 42.059 -0.397 0.000 1.328 49 L HN 0.028 nan 8.230 nan 0.000 0.540 50 D N 1.349 121.790 120.400 0.068 0.000 2.191 50 D HA -0.254 4.386 4.640 -0.000 0.000 0.195 50 D C 1.610 178.039 176.300 0.215 0.000 1.003 50 D CA 1.621 55.755 54.000 0.224 0.000 0.867 50 D CB 0.290 41.234 40.800 0.240 0.000 0.926 50 D HN 0.192 nan 8.370 nan 0.000 0.450 51 N N -0.345 118.417 118.700 0.103 0.000 2.422 51 N HA -0.018 4.721 4.740 -0.000 0.000 0.181 51 N C 0.300 175.805 175.510 -0.007 0.000 1.080 51 N CA 0.605 53.675 53.050 0.033 0.000 0.893 51 N CB 0.413 38.907 38.487 0.011 0.000 0.973 51 N HN 0.390 nan 8.380 nan 0.000 0.456 52 D N -1.277 119.147 120.400 0.040 0.000 2.502 52 D HA -0.015 4.625 4.640 -0.000 0.000 0.232 52 D C 1.518 177.887 176.300 0.114 0.000 1.137 52 D CA -0.125 53.906 54.000 0.051 0.000 0.827 52 D CB 0.179 41.020 40.800 0.069 0.000 1.141 52 D HN 0.285 nan 8.370 nan 0.000 0.517 53 Y N 1.791 122.123 120.300 0.055 0.000 2.151 53 Y HA -0.162 4.388 4.550 -0.000 0.000 0.284 53 Y C 1.996 178.002 175.900 0.177 0.000 1.166 53 Y CA 1.114 59.306 58.100 0.153 0.000 1.163 53 Y CB -0.915 37.552 38.460 0.013 0.000 0.974 53 Y HN -0.144 nan 8.280 nan 0.000 0.511 54 L N -1.216 119.601 121.223 -0.676 0.000 2.012 54 L HA -0.191 4.149 4.340 -0.000 0.000 0.210 54 L C 2.519 179.317 176.870 -0.120 0.000 1.073 54 L CA 2.073 56.629 54.840 -0.473 0.000 0.748 54 L CB -0.834 40.909 42.059 -0.527 0.000 0.891 54 L HN 0.495 nan 8.230 nan 0.000 0.431 55 W N 0.713 121.887 121.300 -0.210 0.000 2.381 55 W HA -0.138 4.522 4.660 -0.000 0.000 0.301 55 W C 2.304 178.742 176.519 -0.135 0.000 1.205 55 W CA 1.302 58.562 57.345 -0.142 0.000 1.285 55 W CB -0.021 29.367 29.460 -0.121 0.000 1.133 55 W HN -0.029 nan 8.180 nan 0.000 0.521 56 I N 0.424 121.034 120.570 0.067 0.000 2.252 56 I HA -0.295 3.874 4.170 -0.000 0.000 0.245 56 I C 2.474 178.283 176.117 -0.513 0.000 1.102 56 I CA 1.990 63.166 61.300 -0.207 0.000 1.385 56 I CB -0.751 37.095 38.000 -0.257 0.000 1.064 56 I HN 0.097 nan 8.210 nan 0.000 0.414 57 E N 1.583 121.551 120.200 -0.386 0.000 2.085 57 E HA -0.267 4.083 4.350 -0.000 0.000 0.194 57 E C 2.240 178.643 176.600 -0.328 0.000 0.994 57 E CA 1.464 57.632 56.400 -0.387 0.000 0.801 57 E CB -0.032 29.687 29.700 0.031 0.000 0.743 57 E HN 0.478 nan 8.360 nan 0.000 0.453 58 A N 1.419 124.049 122.820 -0.317 0.000 1.877 58 A HA -0.167 4.153 4.320 -0.000 0.000 0.216 58 A C 2.111 179.469 177.584 -0.376 0.000 1.186 58 A CA 1.467 53.313 52.037 -0.318 0.000 0.620 58 A CB -0.367 18.432 19.000 -0.335 0.000 0.822 58 A HN 0.072 nan 8.150 nan 0.000 0.443 59 K N -0.754 119.325 120.400 -0.534 0.000 2.209 59 K HA -0.073 4.247 4.320 -0.000 0.000 0.204 59 K C 1.745 178.162 176.600 -0.305 0.000 1.048 59 K CA 0.815 56.815 56.287 -0.479 0.000 0.940 59 K CB -0.556 31.554 32.500 -0.651 0.000 0.729 59 K HN 0.428 nan 8.250 nan 0.000 0.451 60 L N 1.698 122.727 121.223 -0.323 0.000 2.095 60 L HA -0.066 4.274 4.340 -0.000 0.000 0.204 60 L C 1.790 178.542 176.870 -0.198 0.000 1.080 60 L CA 1.620 56.310 54.840 -0.251 0.000 0.759 60 L CB -0.387 41.455 42.059 -0.363 0.000 0.914 60 L HN 0.144 nan 8.230 nan 0.000 0.439 61 E N -0.597 119.476 120.200 -0.212 0.000 2.110 61 E HA -0.259 4.091 4.350 -0.000 0.000 0.193 61 E C 1.949 178.464 176.600 -0.142 0.000 0.988 61 E CA 1.349 57.646 56.400 -0.170 0.000 0.804 61 E CB -0.128 29.471 29.700 -0.170 0.000 0.745 61 E HN 0.568 nan 8.360 nan 0.000 0.458 62 E N 0.803 120.911 120.200 -0.153 0.000 2.070 62 E HA -0.247 4.103 4.350 -0.000 0.000 0.197 62 E C 2.009 178.554 176.600 -0.093 0.000 1.004 62 E CA 1.250 57.578 56.400 -0.119 0.000 0.805 62 E CB 0.028 29.645 29.700 -0.139 0.000 0.744 62 E HN -0.062 nan 8.360 nan 0.000 0.451 63 K N 0.421 120.761 120.400 -0.099 0.000 2.057 63 K HA -0.089 4.231 4.320 -0.000 0.000 0.206 63 K C 1.871 178.426 176.600 -0.074 0.000 1.050 63 K CA 0.828 57.070 56.287 -0.076 0.000 0.935 63 K CB -0.328 32.131 32.500 -0.068 0.000 0.715 63 K HN -0.038 nan 8.250 nan 0.000 0.439 64 V N 0.860 120.719 119.914 -0.091 0.000 2.490 64 V HA -0.210 3.910 4.120 -0.000 0.000 0.250 64 V C 2.240 178.284 176.094 -0.083 0.000 1.061 64 V CA 1.804 64.043 62.300 -0.102 0.000 1.064 64 V CB -0.738 31.005 31.823 -0.132 0.000 0.670 64 V HN 0.441 nan 8.190 nan 0.000 0.461 65 A N -0.112 122.672 122.820 -0.059 0.000 1.855 65 A HA -0.138 4.182 4.320 -0.000 0.000 0.215 65 A C 2.393 180.000 177.584 0.039 0.000 1.191 65 A CA 1.956 53.995 52.037 0.004 0.000 0.613 65 A CB -0.729 18.272 19.000 0.001 0.000 0.829 65 A HN 0.300 nan 8.150 nan 0.000 0.442 66 V N 0.347 120.258 119.914 -0.006 0.000 2.287 66 V HA -0.282 3.838 4.120 -0.000 0.000 0.248 66 V C 2.604 178.684 176.094 -0.024 0.000 1.053 66 V CA 2.076 64.368 62.300 -0.015 0.000 1.027 66 V CB -0.836 30.968 31.823 -0.032 0.000 0.646 66 V HN 0.554 nan 8.190 nan 0.000 0.447 67 L N -0.314 120.881 121.223 -0.046 0.000 2.046 67 L HA -0.218 4.122 4.340 -0.000 0.000 0.208 67 L C 2.578 179.384 176.870 -0.106 0.000 1.077 67 L CA 2.042 56.837 54.840 -0.075 0.000 0.747 67 L CB -0.645 41.360 42.059 -0.090 0.000 0.896 67 L HN 0.312 nan 8.230 nan 0.000 0.432 68 K N 0.466 120.810 120.400 -0.093 0.000 2.026 68 K HA -0.194 4.126 4.320 -0.000 0.000 0.208 68 K C 2.161 178.817 176.600 0.094 0.000 1.048 68 K CA 1.406 57.616 56.287 -0.129 0.000 0.929 68 K CB -0.132 32.358 32.500 -0.017 0.000 0.713 68 K HN 0.252 nan 8.250 nan 0.000 0.439 69 A N 1.257 124.195 122.820 0.196 0.000 1.940 69 A HA -0.163 4.157 4.320 -0.000 0.000 0.219 69 A C 2.061 179.637 177.584 -0.012 0.000 1.176 69 A CA 1.544 53.616 52.037 0.059 0.000 0.631 69 A CB -0.437 18.506 19.000 -0.096 0.000 0.814 69 A HN 0.338 nan 8.150 nan 0.000 0.446 70 R N -1.118 119.366 120.500 -0.026 0.000 2.193 70 R HA 0.109 4.449 4.340 -0.000 0.000 0.213 70 R C 2.260 178.543 176.300 -0.029 0.000 1.055 70 R CA 0.866 56.946 56.100 -0.034 0.000 0.995 70 R CB -0.184 30.091 30.300 -0.042 0.000 0.893 70 R HN 0.526 nan 8.270 nan 0.000 0.459 71 A N 0.539 123.316 122.820 -0.072 0.000 1.911 71 A HA 0.109 4.429 4.320 -0.000 0.000 0.212 71 A C 0.401 177.996 177.584 0.018 0.000 1.189 71 A CA 0.365 52.337 52.037 -0.108 0.000 0.639 71 A CB 0.058 18.883 19.000 -0.291 0.000 0.839 71 A HN 0.014 nan 8.150 nan 0.000 0.449 72 F N 1.256 121.261 119.950 0.091 0.000 2.382 72 F HA 0.354 4.881 4.527 -0.000 0.000 0.331 72 F C 0.802 176.659 175.800 0.094 0.000 1.121 72 F CA -1.639 56.429 58.000 0.114 0.000 1.183 72 F CB 0.403 39.520 39.000 0.195 0.000 1.207 72 F HN 0.407 nan 8.300 nan 0.000 0.555 73 N N -0.057 118.826 118.700 0.305 0.000 2.447 73 N HA 0.159 4.899 4.740 -0.000 0.000 0.271 73 N C 0.466 176.072 175.510 0.161 0.000 1.226 73 N CA -0.499 52.649 53.050 0.164 0.000 0.980 73 N CB 0.369 38.925 38.487 0.115 0.000 1.206 73 N HN 0.566 nan 8.380 nan 0.000 0.558 74 E N -0.555 119.706 120.200 0.103 0.000 2.070 74 E HA -0.185 4.165 4.350 -0.000 0.000 0.197 74 E C 1.562 178.242 176.600 0.134 0.000 1.004 74 E CA 1.586 58.046 56.400 0.101 0.000 0.805 74 E CB -0.306 29.430 29.700 0.059 0.000 0.744 74 E HN 0.413 nan 8.360 nan 0.000 0.451 75 V N 2.103 122.094 119.914 0.129 0.000 2.295 75 V HA -0.238 3.882 4.120 -0.000 0.000 0.246 75 V C 1.873 178.063 176.094 0.160 0.000 1.049 75 V CA 1.997 64.416 62.300 0.198 0.000 1.024 75 V CB -0.468 31.446 31.823 0.152 0.000 0.648 75 V HN 0.162 nan 8.190 nan 0.000 0.447 76 D N -0.546 119.864 120.400 0.018 0.000 2.117 76 D HA -0.176 4.464 4.640 -0.000 0.000 0.197 76 D C 1.913 178.023 176.300 -0.316 0.000 0.987 76 D CA 1.255 55.114 54.000 -0.234 0.000 0.829 76 D CB -0.328 40.202 40.800 -0.450 0.000 0.961 76 D HN 0.445 nan 8.370 nan 0.000 0.460 77 F N 1.756 121.595 119.950 -0.186 0.000 2.202 77 F HA -0.164 4.363 4.527 -0.000 0.000 0.301 77 F C 2.245 177.974 175.800 -0.118 0.000 1.082 77 F CA 1.402 59.374 58.000 -0.046 0.000 1.313 77 F CB 0.189 39.229 39.000 0.066 0.000 1.024 77 F HN -0.163 nan 8.300 nan 0.000 0.495 78 R N -1.521 118.931 120.500 -0.080 0.000 2.127 78 R HA -0.007 4.333 4.340 -0.000 0.000 0.217 78 R C 1.208 177.157 176.300 -0.585 0.000 1.074 78 R CA 1.201 57.083 56.100 -0.363 0.000 0.991 78 R CB -0.269 29.703 30.300 -0.547 0.000 0.895 78 R HN 0.433 nan 8.270 nan 0.000 0.450 79 H N -0.771 118.292 119.070 -0.012 0.000 2.893 79 H HA 0.326 4.882 4.556 -0.000 0.000 0.270 79 H C -0.002 175.171 175.328 -0.257 0.000 1.095 79 H CA -0.059 55.940 56.048 -0.081 0.000 1.186 79 H CB 1.073 30.817 29.762 -0.031 0.000 1.562 79 H HN -0.049 nan 8.280 nan 0.000 0.536 80 K N 1.679 121.926 120.400 -0.254 0.000 2.208 80 K HA 0.300 4.620 4.320 -0.000 0.000 0.247 80 K C 0.268 176.715 176.600 -0.254 0.000 0.953 80 K CA -0.507 55.601 56.287 -0.299 0.000 0.837 80 K CB 2.267 34.479 32.500 -0.481 0.000 1.131 80 K HN 0.047 nan 8.250 nan 0.000 0.431 81 T N -1.951 112.540 114.554 -0.105 0.000 2.847 81 T HA 0.262 4.612 4.350 -0.000 0.000 0.279 81 T C 1.203 175.947 174.700 0.073 0.000 0.984 81 T CA -0.428 61.660 62.100 -0.020 0.000 0.988 81 T CB 1.404 70.342 68.868 0.117 0.000 1.040 81 T HN 0.564 nan 8.240 nan 0.000 0.528 82 A N 0.065 122.842 122.820 -0.071 0.000 2.178 82 A HA 0.146 4.466 4.320 -0.000 0.000 0.218 82 A C 1.492 179.041 177.584 -0.058 0.000 1.157 82 A CA 0.698 52.687 52.037 -0.080 0.000 0.689 82 A CB -1.094 17.658 19.000 -0.414 0.000 0.787 82 A HN 0.840 nan 8.150 nan 0.000 0.465 83 F N -1.211 118.834 119.950 0.158 0.000 2.693 83 F HA 0.333 4.860 4.527 -0.000 0.000 0.303 83 F C 1.839 177.722 175.800 0.139 0.000 1.097 83 F CA 0.356 58.427 58.000 0.117 0.000 1.330 83 F CB 0.364 39.413 39.000 0.081 0.000 1.067 83 F HN 0.368 nan 8.300 nan 0.000 0.565 84 G N 0.613 109.606 108.800 0.322 0.000 2.179 84 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.260 84 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.260 84 G C 0.090 175.057 174.900 0.112 0.000 0.977 84 G CA -0.111 45.114 45.100 0.208 0.000 0.641 84 G HN 0.412 nan 8.290 nan 0.000 0.533 85 E N 0.421 120.709 120.200 0.146 0.000 2.392 85 E HA 0.420 4.770 4.350 -0.000 0.000 0.259 85 E C -0.176 176.418 176.600 -0.010 0.000 1.108 85 E CA -0.165 56.288 56.400 0.089 0.000 0.916 85 E CB 0.645 30.440 29.700 0.158 0.000 0.989 85 E HN 0.297 nan 8.360 nan 0.000 0.432 86 D N 0.425 120.798 120.400 -0.045 0.000 2.336 86 D HA 0.186 4.826 4.640 -0.000 0.000 0.249 86 D C 0.585 176.767 176.300 -0.195 0.000 1.213 86 D CA 0.078 54.010 54.000 -0.114 0.000 0.870 86 D CB 0.922 41.669 40.800 -0.088 0.000 1.076 86 D HN 0.477 nan 8.370 nan 0.000 0.483 87 A N 4.982 127.604 122.820 -0.330 0.000 1.884 87 A HA -0.283 4.037 4.320 -0.000 0.000 0.219 87 A C 2.009 179.264 177.584 -0.549 0.000 1.197 87 A CA 1.905 53.633 52.037 -0.515 0.000 0.637 87 A CB -0.587 17.890 19.000 -0.872 0.000 0.827 87 A HN 0.704 nan 8.150 nan 0.000 0.450 88 K N -0.274 119.744 120.400 -0.637 0.000 2.063 88 K HA -0.151 4.169 4.320 -0.000 0.000 0.208 88 K C 2.175 178.713 176.600 -0.103 0.000 1.048 88 K CA 1.776 57.934 56.287 -0.215 0.000 0.928 88 K CB -0.214 32.285 32.500 -0.001 0.000 0.713 88 K HN 0.478 nan 8.250 nan 0.000 0.442 89 S N 0.355 115.984 115.700 -0.118 0.000 2.368 89 S HA -0.124 4.346 4.470 -0.000 0.000 0.225 89 S C 1.982 176.532 174.600 -0.083 0.000 1.030 89 S CA 1.403 59.559 58.200 -0.075 0.000 0.999 89 S CB -0.257 62.907 63.200 -0.059 0.000 0.844 89 S HN 0.136 nan 8.310 nan 0.000 0.459 90 V N 2.138 121.978 119.914 -0.123 0.000 2.295 90 V HA -0.137 3.983 4.120 -0.000 0.000 0.246 90 V C 2.270 178.281 176.094 -0.138 0.000 1.049 90 V CA 1.605 63.809 62.300 -0.161 0.000 1.024 90 V CB -0.783 30.832 31.823 -0.346 0.000 0.648 90 V HN 0.371 nan 8.190 nan 0.000 0.447 91 L N 0.778 121.941 121.223 -0.100 0.000 1.955 91 L HA -0.190 4.150 4.340 -0.000 0.000 0.213 91 L C 2.137 178.930 176.870 -0.128 0.000 1.072 91 L CA 2.295 57.083 54.840 -0.088 0.000 0.755 91 L CB -1.206 40.884 42.059 0.051 0.000 0.888 91 L HN 0.290 nan 8.230 nan 0.000 0.432 92 D N -0.075 120.283 120.400 -0.070 0.000 2.133 92 D HA -0.165 4.475 4.640 -0.000 0.000 0.195 92 D C 2.118 178.370 176.300 -0.080 0.000 0.997 92 D CA 1.519 55.480 54.000 -0.066 0.000 0.840 92 D CB -0.704 40.075 40.800 -0.035 0.000 0.947 92 D HN 0.583 nan 8.370 nan 0.000 0.452 93 G N -0.088 108.667 108.800 -0.075 0.000 2.421 93 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.216 93 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.216 93 G C 1.696 176.548 174.900 -0.080 0.000 1.171 93 G CA 1.494 46.558 45.100 -0.060 0.000 0.775 93 G HN 0.253 nan 8.290 nan 0.000 0.543 94 T N 0.777 115.253 114.554 -0.131 0.000 2.867 94 T HA -0.066 4.284 4.350 -0.000 0.000 0.268 94 T C 2.460 177.030 174.700 -0.217 0.000 1.057 94 T CA 1.025 63.016 62.100 -0.182 0.000 1.136 94 T CB -0.126 68.528 68.868 -0.356 0.000 0.874 94 T HN 0.059 nan 8.240 nan 0.000 0.466 95 V N 1.505 121.285 119.914 -0.225 0.000 2.626 95 V HA -0.089 4.031 4.120 -0.000 0.000 0.252 95 V C 2.804 178.827 176.094 -0.119 0.000 1.067 95 V CA 1.354 63.538 62.300 -0.192 0.000 1.081 95 V CB -1.071 30.649 31.823 -0.171 0.000 0.686 95 V HN 0.517 nan 8.190 nan 0.000 0.468 96 A N 0.350 123.114 122.820 -0.092 0.000 1.877 96 A HA -0.233 4.087 4.320 -0.000 0.000 0.216 96 A C 2.270 179.826 177.584 -0.047 0.000 1.186 96 A CA 1.968 53.970 52.037 -0.058 0.000 0.620 96 A CB -0.387 18.587 19.000 -0.044 0.000 0.822 96 A HN 0.547 nan 8.150 nan 0.000 0.443 97 K N -1.369 119.004 120.400 -0.046 0.000 2.097 97 K HA -0.094 4.226 4.320 -0.000 0.000 0.205 97 K C 1.998 178.581 176.600 -0.028 0.000 1.050 97 K CA 1.526 57.798 56.287 -0.025 0.000 0.938 97 K CB -0.256 32.239 32.500 -0.009 0.000 0.718 97 K HN 0.455 nan 8.250 nan 0.000 0.442 98 M N 1.745 121.309 119.600 -0.059 0.000 2.117 98 M HA -0.101 4.379 4.480 -0.000 0.000 0.262 98 M C 1.173 177.447 176.300 -0.043 0.000 1.065 98 M CA 1.668 56.932 55.300 -0.059 0.000 1.114 98 M CB -0.186 32.345 32.600 -0.116 0.000 1.361 98 M HN 0.016 nan 8.290 nan 0.000 0.408 99 N N 0.203 118.874 118.700 -0.049 0.000 2.459 99 N HA 0.065 4.805 4.740 -0.000 0.000 0.181 99 N C 0.738 176.236 175.510 -0.020 0.000 1.046 99 N CA 1.162 54.190 53.050 -0.036 0.000 0.904 99 N CB -0.211 38.252 38.487 -0.041 0.000 0.964 99 N HN 0.481 nan 8.380 nan 0.000 0.444 100 A N -0.004 122.806 122.820 -0.016 0.000 2.462 100 A HA 0.529 4.849 4.320 -0.000 0.000 0.261 100 A C 0.561 178.149 177.584 0.006 0.000 1.323 100 A CA -0.411 51.624 52.037 -0.005 0.000 0.913 100 A CB -0.172 18.826 19.000 -0.004 0.000 1.028 100 A HN 0.147 nan 8.150 nan 0.000 0.511 101 A N 0.291 123.114 122.820 0.006 0.000 2.320 101 A HA 0.499 4.819 4.320 -0.000 0.000 0.287 101 A C 0.960 178.559 177.584 0.025 0.000 1.181 101 A CA -0.430 51.620 52.037 0.020 0.000 0.831 101 A CB 0.348 19.358 19.000 0.018 0.000 1.102 101 A HN 0.466 nan 8.150 nan 0.000 0.513 102 K N 1.008 121.432 120.400 0.039 0.000 2.186 102 K HA 0.022 4.342 4.320 -0.000 0.000 0.202 102 K C -0.088 176.545 176.600 0.055 0.000 1.052 102 K CA 1.142 57.455 56.287 0.043 0.000 0.965 102 K CB 0.108 32.637 32.500 0.049 0.000 0.746 102 K HN 0.931 nan 8.250 nan 0.000 0.457 103 D N -0.405 120.040 120.400 0.074 0.000 2.596 103 D HA 0.003 4.643 4.640 -0.000 0.000 0.262 103 D C 0.154 176.473 176.300 0.032 0.000 1.210 103 D CA -0.680 53.370 54.000 0.082 0.000 0.873 103 D CB 1.044 41.958 40.800 0.190 0.000 1.408 103 D HN -0.078 nan 8.370 nan 0.000 0.441 104 K N -0.351 119.996 120.400 -0.089 0.000 2.281 104 K HA -0.113 4.207 4.320 -0.000 0.000 0.203 104 K C 0.937 177.373 176.600 -0.274 0.000 1.046 104 K CA 0.856 57.002 56.287 -0.236 0.000 0.938 104 K CB -0.293 31.962 32.500 -0.409 0.000 0.737 104 K HN 0.457 nan 8.250 nan 0.000 0.458 105 W N 1.978 123.305 121.300 0.045 0.000 2.476 105 W HA 0.064 4.724 4.660 -0.000 0.000 0.281 105 W C 2.267 178.824 176.519 0.064 0.000 1.230 105 W CA 0.564 57.942 57.345 0.055 0.000 1.287 105 W CB 0.069 29.551 29.460 0.036 0.000 1.108 105 W HN 0.228 nan 8.180 nan 0.000 0.567 106 E N 0.510 120.851 120.200 0.233 0.000 2.112 106 E HA -0.111 4.239 4.350 -0.000 0.000 0.190 106 E C 2.299 178.974 176.600 0.125 0.000 0.979 106 E CA 1.045 57.540 56.400 0.159 0.000 0.814 106 E CB -0.125 29.645 29.700 0.117 0.000 0.762 106 E HN 0.143 nan 8.360 nan 0.000 0.460 107 A N 2.008 124.880 122.820 0.088 0.000 1.877 107 A HA -0.262 4.058 4.320 -0.000 0.000 0.216 107 A C 2.023 179.674 177.584 0.112 0.000 1.186 107 A CA 1.874 53.953 52.037 0.069 0.000 0.620 107 A CB -0.767 18.248 19.000 0.025 0.000 0.822 107 A HN 0.522 nan 8.150 nan 0.000 0.443 108 E N -0.115 120.147 120.200 0.103 0.000 2.153 108 E HA -0.226 4.124 4.350 -0.000 0.000 0.194 108 E C 1.680 178.419 176.600 0.232 0.000 0.988 108 E CA 1.301 57.780 56.400 0.132 0.000 0.811 108 E CB -0.247 29.505 29.700 0.088 0.000 0.746 108 E HN 0.517 nan 8.360 nan 0.000 0.466 109 K N 0.621 121.176 120.400 0.259 0.000 2.097 109 K HA -0.051 4.269 4.320 -0.000 0.000 0.205 109 K C 2.263 179.012 176.600 0.249 0.000 1.050 109 K CA 1.195 57.658 56.287 0.294 0.000 0.938 109 K CB -0.148 32.477 32.500 0.208 0.000 0.718 109 K HN 0.303 nan 8.250 nan 0.000 0.442 110 I N 0.448 121.135 120.570 0.195 0.000 2.202 110 I HA -0.273 3.896 4.170 -0.000 0.000 0.242 110 I C 2.714 178.970 176.117 0.232 0.000 1.091 110 I CA 1.151 62.553 61.300 0.170 0.000 1.368 110 I CB -0.418 37.632 38.000 0.083 0.000 1.058 110 I HN 0.223 nan 8.210 nan 0.000 0.410 111 H N 1.530 120.667 119.070 0.112 0.000 2.293 111 H HA -0.108 4.448 4.556 -0.000 0.000 0.300 111 H C 2.257 177.706 175.328 0.202 0.000 1.082 111 H CA 1.879 58.001 56.048 0.124 0.000 1.308 111 H CB -0.191 29.605 29.762 0.057 0.000 1.375 111 H HN 0.250 nan 8.280 nan 0.000 0.495 112 I N -0.248 120.517 120.570 0.326 0.000 2.286 112 I HA -0.171 3.999 4.170 -0.000 0.000 0.248 112 I C 2.773 179.050 176.117 0.266 0.000 1.115 112 I CA 1.155 62.582 61.300 0.211 0.000 1.392 112 I CB -0.515 37.526 38.000 0.069 0.000 1.065 112 I HN 0.281 nan 8.210 nan 0.000 0.418 113 G N 0.488 109.471 108.800 0.305 0.000 2.422 113 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.218 113 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.218 113 G C 1.569 176.668 174.900 0.331 0.000 1.140 113 G CA 0.204 45.469 45.100 0.275 0.000 0.775 113 G HN 0.306 nan 8.290 nan 0.000 0.545 114 F N 1.829 121.932 119.950 0.255 0.000 2.134 114 F HA -0.012 4.515 4.527 -0.000 0.000 0.299 114 F C 2.789 178.846 175.800 0.428 0.000 1.097 114 F CA 1.427 59.631 58.000 0.340 0.000 1.264 114 F CB -0.156 38.965 39.000 0.202 0.000 1.001 114 F HN 0.009 nan 8.300 nan 0.000 0.479 115 R N -0.112 120.601 120.500 0.355 0.000 2.081 115 R HA -0.165 4.175 4.340 -0.000 0.000 0.235 115 R C 2.242 178.624 176.300 0.136 0.000 1.131 115 R CA 1.766 58.057 56.100 0.319 0.000 0.960 115 R CB -0.664 29.846 30.300 0.350 0.000 0.856 115 R HN 0.437 nan 8.270 nan 0.000 0.436 116 Q N -0.204 119.663 119.800 0.112 0.000 2.170 116 Q HA -0.102 4.238 4.340 -0.000 0.000 0.203 116 Q C 1.955 177.935 176.000 -0.033 0.000 0.976 116 Q CA 1.551 57.376 55.803 0.038 0.000 0.858 116 Q CB 0.046 28.814 28.738 0.050 0.000 0.907 116 Q HN 0.375 nan 8.270 nan 0.000 0.433 117 A N -0.725 122.045 122.820 -0.083 0.000 1.924 117 A HA -0.011 4.309 4.320 -0.000 0.000 0.211 117 A C 0.986 178.264 177.584 -0.510 0.000 1.198 117 A CA 0.520 52.366 52.037 -0.318 0.000 0.657 117 A CB -0.048 18.660 19.000 -0.486 0.000 0.852 117 A HN 0.367 nan 8.150 nan 0.000 0.454 118 Y N -0.214 120.014 120.300 -0.121 0.000 2.481 118 Y HA 0.285 4.835 4.550 -0.000 0.000 0.247 118 Y C 0.734 176.375 175.900 -0.432 0.000 1.151 118 Y CA -0.515 57.458 58.100 -0.212 0.000 1.238 118 Y CB 0.288 38.580 38.460 -0.280 0.000 1.179 118 Y HN 0.063 nan 8.280 nan 0.000 0.524 119 K N 2.882 123.002 120.400 -0.467 0.000 2.511 119 K HA 0.022 4.342 4.320 -0.000 0.000 0.280 119 K C -2.578 173.599 176.600 -0.706 0.000 1.008 119 K CA -1.485 54.161 56.287 -1.067 0.000 1.050 119 K CB 0.366 32.554 32.500 -0.520 0.000 0.889 119 K HN -0.053 nan 8.250 nan 0.000 0.484 120 P HA -0.086 nan 4.420 nan 0.000 0.267 120 P C -2.263 174.859 177.300 -0.298 0.000 1.195 120 P CA -0.718 62.144 63.100 -0.397 0.000 0.773 120 P CB 0.200 31.715 31.700 -0.307 0.000 0.837 121 P HA 0.047 nan 4.420 nan 0.000 0.255 121 P C 0.665 177.817 177.300 -0.246 0.000 1.427 121 P CA 0.387 63.360 63.100 -0.211 0.000 0.863 121 P CB -0.047 31.562 31.700 -0.152 0.000 1.444 122 I N -0.416 119.987 120.570 -0.278 0.000 2.185 122 I HA 0.048 4.218 4.170 -0.000 0.000 0.235 122 I C 1.634 177.642 176.117 -0.183 0.000 1.069 122 I CA 0.803 61.919 61.300 -0.306 0.000 1.354 122 I CB -0.804 37.009 38.000 -0.312 0.000 1.093 122 I HN 0.124 nan 8.210 nan 0.000 0.411 123 M N 1.600 121.138 119.600 -0.104 0.000 2.288 123 M HA 0.310 4.790 4.480 -0.000 0.000 0.334 123 M C -2.388 173.879 176.300 -0.055 0.000 1.150 123 M CA -1.402 53.893 55.300 -0.010 0.000 1.118 123 M CB 1.623 34.309 32.600 0.144 0.000 1.501 123 M HN -0.231 nan 8.290 nan 0.000 0.462 124 P HA -0.027 nan 4.420 nan 0.000 0.268 124 P C 0.780 178.143 177.300 0.105 0.000 1.204 124 P CA -0.336 62.751 63.100 -0.022 0.000 0.768 124 P CB 0.500 32.233 31.700 0.053 0.000 0.842 125 V N 1.270 121.210 119.914 0.044 0.000 2.324 125 V HA -0.328 3.792 4.120 -0.000 0.000 0.250 125 V C 1.721 177.906 176.094 0.152 0.000 1.060 125 V CA 1.993 64.362 62.300 0.114 0.000 1.042 125 V CB -1.327 30.534 31.823 0.063 0.000 0.650 125 V HN 0.408 nan 8.190 nan 0.000 0.450 126 N N 0.253 118.992 118.700 0.066 0.000 2.061 126 N HA -0.196 4.544 4.740 -0.000 0.000 0.193 126 N C 1.799 177.281 175.510 -0.047 0.000 1.030 126 N CA 2.555 55.582 53.050 -0.039 0.000 0.856 126 N CB -0.588 37.796 38.487 -0.172 0.000 1.023 126 N HN 0.729 nan 8.380 nan 0.000 0.424 127 Y N -0.289 120.061 120.300 0.083 0.000 2.220 127 Y HA -0.072 4.478 4.550 -0.000 0.000 0.291 127 Y C 2.234 178.234 175.900 0.167 0.000 1.129 127 Y CA 0.546 58.704 58.100 0.096 0.000 1.161 127 Y CB -0.598 37.913 38.460 0.085 0.000 0.997 127 Y HN -0.031 nan 8.280 nan 0.000 0.522 128 F N 0.509 120.596 119.950 0.229 0.000 2.069 128 F HA -0.249 4.278 4.527 -0.000 0.000 0.298 128 F C 1.922 177.844 175.800 0.203 0.000 1.113 128 F CA 1.649 59.780 58.000 0.219 0.000 1.214 128 F CB -0.603 38.453 39.000 0.094 0.000 0.978 128 F HN -0.089 nan 8.300 nan 0.000 0.474 129 L N -0.199 121.145 121.223 0.201 0.000 2.275 129 L HA -0.178 4.162 4.340 -0.000 0.000 0.215 129 L C 2.042 178.905 176.870 -0.011 0.000 1.119 129 L CA 1.321 56.202 54.840 0.069 0.000 0.790 129 L CB -0.759 41.369 42.059 0.116 0.000 0.919 129 L HN 0.203 nan 8.230 nan 0.000 0.443 130 D N 0.278 120.679 120.400 0.001 0.000 2.103 130 D HA -0.120 4.520 4.640 -0.000 0.000 0.199 130 D C 2.123 178.377 176.300 -0.077 0.000 0.978 130 D CA 1.453 55.432 54.000 -0.035 0.000 0.829 130 D CB -0.006 40.774 40.800 -0.033 0.000 0.981 130 D HN 0.168 nan 8.370 nan 0.000 0.464 131 G N 0.008 108.759 108.800 -0.081 0.000 2.418 131 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.217 131 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.217 131 G C 1.641 176.362 174.900 -0.298 0.000 1.158 131 G CA 0.876 45.834 45.100 -0.236 0.000 0.771 131 G HN 0.298 nan 8.290 nan 0.000 0.545 132 E N 0.865 120.917 120.200 -0.247 0.000 2.219 132 E HA -0.187 4.163 4.350 -0.000 0.000 0.198 132 E C 2.493 179.031 176.600 -0.105 0.000 0.998 132 E CA 1.468 57.750 56.400 -0.196 0.000 0.818 132 E CB -0.190 29.418 29.700 -0.154 0.000 0.741 132 E HN 0.667 nan 8.360 nan 0.000 0.477 133 R N -0.430 120.011 120.500 -0.099 0.000 2.100 133 R HA -0.005 4.335 4.340 -0.000 0.000 0.220 133 R C 2.177 178.424 176.300 -0.088 0.000 1.091 133 R CA 1.127 57.189 56.100 -0.063 0.000 0.986 133 R CB -0.316 29.956 30.300 -0.048 0.000 0.888 133 R HN 0.156 nan 8.270 nan 0.000 0.444 134 Q N 0.862 120.580 119.800 -0.136 0.000 2.049 134 Q HA 0.013 4.353 4.340 -0.000 0.000 0.198 134 Q C 2.316 178.209 176.000 -0.178 0.000 0.971 134 Q CA 1.472 57.189 55.803 -0.143 0.000 0.833 134 Q CB -0.000 28.643 28.738 -0.158 0.000 0.896 134 Q HN 0.345 nan 8.270 nan 0.000 0.434 135 L N -0.223 120.820 121.223 -0.301 0.000 2.027 135 L HA -0.103 4.237 4.340 -0.000 0.000 0.206 135 L C 2.438 179.200 176.870 -0.181 0.000 1.074 135 L CA 1.203 55.809 54.840 -0.391 0.000 0.745 135 L CB -0.929 40.632 42.059 -0.831 0.000 0.898 135 L HN 0.344 nan 8.230 nan 0.000 0.433 136 G N -0.629 108.134 108.800 -0.061 0.000 2.442 136 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.219 136 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.219 136 G C 1.582 176.521 174.900 0.065 0.000 1.141 136 G CA 1.355 46.575 45.100 0.199 0.000 0.763 136 G HN 0.289 nan 8.290 nan 0.000 0.554 137 T N 0.435 114.989 114.554 -0.000 0.000 2.708 137 T HA -0.110 4.240 4.350 -0.000 0.000 0.266 137 T C 2.428 177.118 174.700 -0.017 0.000 1.037 137 T CA 1.517 63.608 62.100 -0.015 0.000 1.146 137 T CB -0.106 68.742 68.868 -0.033 0.000 0.865 137 T HN 0.301 nan 8.240 nan 0.000 0.435 138 R N 0.988 121.472 120.500 -0.027 0.000 2.081 138 R HA 0.020 4.360 4.340 -0.000 0.000 0.235 138 R C 2.212 178.506 176.300 -0.011 0.000 1.131 138 R CA 1.094 57.178 56.100 -0.026 0.000 0.960 138 R CB -1.104 29.170 30.300 -0.043 0.000 0.856 138 R HN 0.302 nan 8.270 nan 0.000 0.436 139 L N 0.215 121.450 121.223 0.020 0.000 2.043 139 L HA -0.137 4.203 4.340 -0.000 0.000 0.212 139 L C 2.026 178.888 176.870 -0.014 0.000 1.075 139 L CA 2.007 56.863 54.840 0.026 0.000 0.752 139 L CB -0.419 41.706 42.059 0.109 0.000 0.891 139 L HN 0.344 nan 8.230 nan 0.000 0.432 140 M N -1.261 118.333 119.600 -0.011 0.000 2.132 140 M HA -0.183 4.297 4.480 -0.000 0.000 0.263 140 M C 2.111 178.388 176.300 -0.038 0.000 1.065 140 M CA 1.648 56.928 55.300 -0.033 0.000 1.122 140 M CB -0.476 32.103 32.600 -0.034 0.000 1.365 140 M HN 0.275 nan 8.290 nan 0.000 0.411 141 E N 0.734 120.917 120.200 -0.030 0.000 2.070 141 E HA -0.213 4.137 4.350 -0.000 0.000 0.197 141 E C 1.997 178.580 176.600 -0.028 0.000 1.004 141 E CA 1.310 57.693 56.400 -0.027 0.000 0.805 141 E CB -0.286 29.401 29.700 -0.023 0.000 0.744 141 E HN 0.489 nan 8.360 nan 0.000 0.451 142 L N 0.127 121.329 121.223 -0.034 0.000 2.056 142 L HA -0.140 4.200 4.340 -0.000 0.000 0.207 142 L C 2.614 179.445 176.870 -0.065 0.000 1.078 142 L CA 1.032 55.845 54.840 -0.045 0.000 0.749 142 L CB -0.263 41.764 42.059 -0.054 0.000 0.901 142 L HN 0.028 nan 8.230 nan 0.000 0.433 143 R N -0.009 120.448 120.500 -0.072 0.000 2.062 143 R HA -0.051 4.289 4.340 -0.000 0.000 0.229 143 R C 1.504 177.824 176.300 0.033 0.000 1.128 143 R CA 1.111 57.172 56.100 -0.066 0.000 0.960 143 R CB -0.178 30.083 30.300 -0.065 0.000 0.855 143 R HN 0.336 nan 8.270 nan 0.000 0.432 144 N N 0.838 119.536 118.700 -0.003 0.000 2.434 144 N HA -0.031 4.709 4.740 -0.000 0.000 0.196 144 N C -0.379 175.135 175.510 0.008 0.000 1.183 144 N CA 0.207 53.243 53.050 -0.024 0.000 0.849 144 N CB 0.114 38.525 38.487 -0.128 0.000 0.992 144 N HN 0.043 nan 8.380 nan 0.000 0.460 145 L N 1.850 123.084 121.223 0.017 0.000 2.261 145 L HA 0.242 4.582 4.340 -0.000 0.000 0.289 145 L C -0.081 176.813 176.870 0.041 0.000 1.059 145 L CA 0.027 54.880 54.840 0.022 0.000 0.816 145 L CB -0.008 42.056 42.059 0.008 0.000 1.191 145 L HN 0.120 nan 8.230 nan 0.000 0.431 146 N N 3.912 122.649 118.700 0.063 0.000 2.714 146 N HA -0.334 4.406 4.740 -0.000 0.000 0.253 146 N C 0.604 176.154 175.510 0.067 0.000 1.024 146 N CA 1.150 54.247 53.050 0.079 0.000 0.726 146 N CB -1.290 37.231 38.487 0.058 0.000 0.908 146 N HN 0.796 nan 8.380 nan 0.000 0.542 147 Y N -0.079 120.148 120.300 -0.121 0.000 2.274 147 Y HA -0.185 4.365 4.550 -0.000 0.000 0.290 147 Y C 1.413 177.105 175.900 -0.346 0.000 1.145 147 Y CA 1.794 59.708 58.100 -0.310 0.000 1.203 147 Y CB -0.040 38.094 38.460 -0.544 0.000 0.984 147 Y HN 0.407 nan 8.280 nan 0.000 0.533 148 Y N -1.158 119.199 120.300 0.095 0.000 2.467 148 Y HA 0.103 4.653 4.550 -0.000 0.000 0.250 148 Y C 1.547 177.450 175.900 0.004 0.000 1.155 148 Y CA -0.283 57.829 58.100 0.020 0.000 1.249 148 Y CB 0.043 38.555 38.460 0.086 0.000 1.146 148 Y HN 0.039 nan 8.280 nan 0.000 0.524 149 D N 0.169 120.644 120.400 0.125 0.000 2.117 149 D HA -0.089 4.551 4.640 -0.000 0.000 0.198 149 D C 0.596 176.930 176.300 0.058 0.000 0.982 149 D CA 1.232 55.285 54.000 0.087 0.000 0.828 149 D CB -0.388 40.453 40.800 0.068 0.000 0.967 149 D HN 0.067 nan 8.370 nan 0.000 0.464 150 T N 4.018 118.592 114.554 0.033 0.000 2.769 150 T HA 0.204 4.554 4.350 -0.000 0.000 0.293 150 T C -2.158 172.558 174.700 0.027 0.000 0.931 150 T CA -1.138 60.981 62.100 0.030 0.000 1.139 150 T CB 1.292 70.181 68.868 0.035 0.000 0.881 150 T HN 0.068 nan 8.240 nan 0.000 0.532 151 P HA 0.162 nan 4.420 nan 0.000 0.272 151 P C 1.110 178.423 177.300 0.022 0.000 1.223 151 P CA -0.447 62.671 63.100 0.029 0.000 0.784 151 P CB 0.962 32.677 31.700 0.024 0.000 0.923 152 L N 0.958 122.194 121.223 0.022 0.000 2.051 152 L HA -0.279 4.061 4.340 -0.000 0.000 0.214 152 L C 2.365 179.244 176.870 0.014 0.000 1.076 152 L CA 1.920 56.771 54.840 0.018 0.000 0.758 152 L CB -0.860 41.211 42.059 0.020 0.000 0.890 152 L HN 0.361 nan 8.230 nan 0.000 0.433 153 E N 0.036 120.242 120.200 0.009 0.000 2.070 153 E HA -0.284 4.066 4.350 -0.000 0.000 0.197 153 E C 1.981 178.582 176.600 0.002 0.000 1.004 153 E CA 1.664 58.066 56.400 0.003 0.000 0.805 153 E CB -0.196 29.504 29.700 -0.000 0.000 0.744 153 E HN 0.449 nan 8.360 nan 0.000 0.451 154 E N 0.066 120.270 120.200 0.006 0.000 2.072 154 E HA -0.128 4.222 4.350 -0.000 0.000 0.190 154 E C 1.867 178.475 176.600 0.012 0.000 0.982 154 E CA 0.563 56.966 56.400 0.004 0.000 0.803 154 E CB -0.240 29.467 29.700 0.012 0.000 0.755 154 E HN 0.195 nan 8.360 nan 0.000 0.453 155 L N 1.020 122.262 121.223 0.032 0.000 2.042 155 L HA -0.112 4.228 4.340 -0.000 0.000 0.210 155 L C 2.123 179.029 176.870 0.060 0.000 1.076 155 L CA 1.829 56.708 54.840 0.066 0.000 0.749 155 L CB -0.387 41.700 42.059 0.047 0.000 0.893 155 L HN 0.050 nan 8.230 nan 0.000 0.432 156 R N -0.576 119.944 120.500 0.033 0.000 2.105 156 R HA -0.165 4.175 4.340 -0.000 0.000 0.239 156 R C 2.256 178.556 176.300 0.002 0.000 1.135 156 R CA 1.600 57.715 56.100 0.026 0.000 0.967 156 R CB -0.329 29.980 30.300 0.014 0.000 0.861 156 R HN 0.392 nan 8.270 nan 0.000 0.442 157 K N 0.554 120.942 120.400 -0.019 0.000 2.062 157 K HA -0.134 4.186 4.320 -0.000 0.000 0.205 157 K C 2.199 178.731 176.600 -0.113 0.000 1.051 157 K CA 1.276 57.531 56.287 -0.054 0.000 0.941 157 K CB 0.043 32.512 32.500 -0.051 0.000 0.719 157 K HN 0.277 nan 8.250 nan 0.000 0.440 158 Q N 0.244 119.961 119.800 -0.137 0.000 2.079 158 Q HA -0.163 4.177 4.340 -0.000 0.000 0.200 158 Q C 2.124 177.865 176.000 -0.432 0.000 0.974 158 Q CA 1.145 56.732 55.803 -0.361 0.000 0.840 158 Q CB -0.136 28.421 28.738 -0.302 0.000 0.898 158 Q HN 0.058 nan 8.270 nan 0.000 0.430 159 R N 0.706 121.155 120.500 -0.086 0.000 2.152 159 R HA -0.072 4.268 4.340 -0.000 0.000 0.232 159 R C 0.825 177.126 176.300 0.000 0.000 1.117 159 R CA 1.485 57.633 56.100 0.080 0.000 0.981 159 R CB -0.667 29.741 30.300 0.181 0.000 0.870 159 R HN 0.360 nan 8.270 nan 0.000 0.451 160 G N 0.041 108.813 108.800 -0.048 0.000 2.212 160 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.255 160 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.255 160 G C 0.074 174.972 174.900 -0.003 0.000 1.062 160 G CA 0.329 45.402 45.100 -0.046 0.000 0.815 160 G HN 0.626 nan 8.290 nan 0.000 0.497 161 V N -1.485 118.437 119.914 0.013 0.000 3.036 161 V HA 0.827 4.947 4.120 -0.000 0.000 0.308 161 V C 0.741 176.840 176.094 0.008 0.000 1.070 161 V CA -0.531 61.783 62.300 0.023 0.000 1.056 161 V CB 1.633 33.476 31.823 0.034 0.000 1.084 161 V HN 0.604 nan 8.190 nan 0.000 0.471 162 R N 3.163 123.668 120.500 0.009 0.000 2.247 162 R HA 0.506 4.846 4.340 -0.000 0.000 0.329 162 R C -1.283 175.023 176.300 0.010 0.000 1.014 162 R CA -0.615 55.488 56.100 0.005 0.000 0.907 162 R CB 1.106 31.407 30.300 0.003 0.000 1.146 162 R HN 0.764 nan 8.270 nan 0.000 0.499 163 V N 6.513 126.432 119.914 0.008 0.000 2.420 163 V HA -0.055 4.065 4.120 -0.000 0.000 0.274 163 V C 1.486 177.594 176.094 0.023 0.000 1.003 163 V CA 0.163 62.471 62.300 0.013 0.000 1.092 163 V CB 0.707 32.531 31.823 0.001 0.000 1.002 163 V HN 0.719 nan 8.190 nan 0.000 0.473 164 V N 1.596 121.535 119.914 0.042 0.000 3.354 164 V HA 0.294 4.414 4.120 -0.000 0.000 0.258 164 V C 0.530 176.707 176.094 0.139 0.000 1.159 164 V CA 0.683 63.022 62.300 0.064 0.000 1.125 164 V CB -0.889 30.963 31.823 0.049 0.000 0.774 164 V HN 0.945 nan 8.190 nan 0.000 0.464 165 H N -1.010 118.059 119.070 -0.002 0.000 3.139 165 H HA 0.669 5.225 4.556 -0.000 0.000 0.325 165 H C -1.814 173.515 175.328 0.002 0.000 1.146 165 H CA -0.611 55.437 56.048 -0.001 0.000 1.351 165 H CB 1.133 30.894 29.762 -0.001 0.000 2.005 165 H HN 0.158 nan 8.280 nan 0.000 0.517 166 L N 4.224 125.074 121.223 -0.621 0.000 2.431 166 L HA 0.520 4.860 4.340 -0.000 0.000 0.266 166 L C -0.949 175.631 176.870 -0.482 0.000 0.978 166 L CA -0.590 54.024 54.840 -0.376 0.000 0.822 166 L CB 2.344 44.290 42.059 -0.188 0.000 1.310 166 L HN 0.637 nan 8.230 nan 0.000 0.409 167 Q N 1.791 121.460 119.800 -0.219 0.000 2.289 167 Q HA 0.625 4.965 4.340 -0.000 0.000 0.270 167 Q C -1.544 174.434 176.000 -0.037 0.000 1.038 167 Q CA -0.217 55.522 55.803 -0.105 0.000 0.812 167 Q CB 2.779 31.536 28.738 0.031 0.000 1.300 167 Q HN 0.650 nan 8.270 nan 0.000 0.427 168 S N 0.000 115.684 115.700 -0.027 0.000 2.498 168 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 168 S CA 0.000 58.193 58.200 -0.012 0.000 1.107 168 S CB 0.000 63.189 63.200 -0.018 0.000 0.593 168 S HN 0.000 nan 8.310 nan 0.000 0.517