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 2fl0_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKGDKIVIQH LNKILGNELI AINQYFLHAR MYEDWGLEKL GKHEYHESID DATA SEQUENCE EMKHADKLIK RILFLEGLPN LQELGKLLIG EHTKEMLECD LKLEQAGLPD DATA SEQUENCE LKAAIAYCES VGDYASRELL EDILESEEDH IDWLETQLDL IDKIGLENYL DATA SEQUENCE QSQMD 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.084 176.300 -0.360 0.000 1.140 1 M CA 0.000 55.068 55.300 -0.386 0.000 0.988 1 M CB 0.000 32.335 32.600 -0.442 0.000 1.302 2 K N 2.972 123.254 120.400 -0.197 0.000 2.453 2 K HA 0.329 4.649 4.320 -0.000 0.000 0.280 2 K C -0.092 176.429 176.600 -0.133 0.000 1.045 2 K CA 0.820 57.020 56.287 -0.146 0.000 1.059 2 K CB 0.413 32.860 32.500 -0.089 0.000 0.901 2 K HN 0.770 nan 8.250 nan 0.000 0.475 3 G N 3.464 112.191 108.800 -0.121 0.000 2.601 3 G HA2 0.192 4.152 3.960 -0.000 0.000 0.317 3 G HA3 0.192 4.152 3.960 -0.000 0.000 0.317 3 G C -1.206 173.672 174.900 -0.037 0.000 1.246 3 G CA -0.811 44.243 45.100 -0.077 0.000 1.012 3 G HN 0.705 nan 8.290 nan 0.000 0.494 4 D N -0.197 120.201 120.400 -0.003 0.000 2.425 4 D HA 0.121 4.761 4.640 -0.000 0.000 0.247 4 D C 1.466 177.771 176.300 0.009 0.000 1.147 4 D CA 0.006 54.022 54.000 0.026 0.000 0.879 4 D CB 1.908 42.766 40.800 0.097 0.000 1.179 4 D HN 0.460 nan 8.370 nan 0.000 0.456 5 K N 3.015 123.411 120.400 -0.007 0.000 2.044 5 K HA -0.196 4.124 4.320 -0.000 0.000 0.210 5 K C 1.461 178.018 176.600 -0.072 0.000 1.049 5 K CA 1.272 57.537 56.287 -0.037 0.000 0.927 5 K CB -0.034 32.444 32.500 -0.036 0.000 0.713 5 K HN 0.527 nan 8.250 nan 0.000 0.443 6 I N 0.811 121.331 120.570 -0.083 0.000 2.315 6 I HA -0.218 3.951 4.170 -0.000 0.000 0.248 6 I C 2.264 178.216 176.117 -0.275 0.000 1.117 6 I CA 0.642 61.788 61.300 -0.256 0.000 1.404 6 I CB -0.121 37.651 38.000 -0.380 0.000 1.071 6 I HN 0.018 nan 8.210 nan 0.000 0.419 7 V N 1.311 121.192 119.914 -0.054 0.000 2.358 7 V HA -0.256 3.864 4.120 -0.000 0.000 0.246 7 V C 2.313 178.423 176.094 0.027 0.000 1.047 7 V CA 1.805 64.144 62.300 0.066 0.000 1.035 7 V CB -0.307 31.601 31.823 0.142 0.000 0.658 7 V HN 0.330 nan 8.190 nan 0.000 0.452 8 I N -0.494 120.070 120.570 -0.011 0.000 2.454 8 I HA -0.273 3.897 4.170 -0.000 0.000 0.254 8 I C 2.601 178.690 176.117 -0.046 0.000 1.156 8 I CA 1.325 62.614 61.300 -0.018 0.000 1.433 8 I CB -0.348 37.634 38.000 -0.030 0.000 1.082 8 I HN 0.402 nan 8.210 nan 0.000 0.432 9 Q N -0.261 119.476 119.800 -0.105 0.000 2.079 9 Q HA -0.199 4.141 4.340 -0.000 0.000 0.200 9 Q C 2.238 178.140 176.000 -0.163 0.000 0.974 9 Q CA 1.175 56.882 55.803 -0.161 0.000 0.840 9 Q CB -0.114 28.475 28.738 -0.249 0.000 0.898 9 Q HN 0.590 nan 8.270 nan 0.000 0.430 10 H N 0.221 119.211 119.070 -0.133 0.000 2.293 10 H HA -0.112 4.444 4.556 -0.000 0.000 0.300 10 H C 2.210 177.503 175.328 -0.059 0.000 1.082 10 H CA 1.175 57.161 56.048 -0.103 0.000 1.308 10 H CB -0.079 29.616 29.762 -0.111 0.000 1.375 10 H HN 0.124 nan 8.280 nan 0.000 0.495 11 L N 1.152 122.432 121.223 0.094 0.000 1.997 11 L HA -0.231 4.109 4.340 -0.000 0.000 0.216 11 L C 2.166 179.048 176.870 0.019 0.000 1.074 11 L CA 1.618 56.485 54.840 0.045 0.000 0.763 11 L CB -1.199 40.881 42.059 0.035 0.000 0.890 11 L HN 0.295 nan 8.230 nan 0.000 0.434 12 N N -1.060 117.639 118.700 -0.001 0.000 2.104 12 N HA -0.263 4.477 4.740 -0.000 0.000 0.190 12 N C 1.881 177.382 175.510 -0.015 0.000 1.024 12 N CA 1.359 54.399 53.050 -0.016 0.000 0.853 12 N CB -0.047 38.418 38.487 -0.035 0.000 1.008 12 N HN 0.307 nan 8.380 nan 0.000 0.424 13 K N 0.760 121.151 120.400 -0.016 0.000 2.002 13 K HA -0.121 4.199 4.320 -0.000 0.000 0.209 13 K C 1.795 178.401 176.600 0.011 0.000 1.048 13 K CA 1.071 57.353 56.287 -0.009 0.000 0.930 13 K CB 0.003 32.499 32.500 -0.007 0.000 0.714 13 K HN 0.064 nan 8.250 nan 0.000 0.438 14 I N 1.801 122.387 120.570 0.028 0.000 2.194 14 I HA -0.266 3.904 4.170 -0.000 0.000 0.246 14 I C 2.419 178.541 176.117 0.008 0.000 1.093 14 I CA 0.954 62.267 61.300 0.021 0.000 1.355 14 I CB -1.195 36.816 38.000 0.017 0.000 1.046 14 I HN 0.337 nan 8.210 nan 0.000 0.413 15 L N 1.587 122.813 121.223 0.004 0.000 2.079 15 L HA -0.114 4.226 4.340 -0.000 0.000 0.210 15 L C 2.378 179.240 176.870 -0.013 0.000 1.081 15 L CA 2.277 57.115 54.840 -0.002 0.000 0.752 15 L CB -1.324 40.732 42.059 -0.004 0.000 0.896 15 L HN 0.217 nan 8.230 nan 0.000 0.433 16 G N -0.907 107.884 108.800 -0.015 0.000 2.418 16 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.217 16 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.217 16 G C 1.432 176.316 174.900 -0.026 0.000 1.158 16 G CA 0.947 46.033 45.100 -0.022 0.000 0.771 16 G HN 0.600 nan 8.290 nan 0.000 0.545 17 N N 0.204 118.896 118.700 -0.015 0.000 2.104 17 N HA -0.112 4.627 4.740 -0.000 0.000 0.190 17 N C 2.110 177.597 175.510 -0.039 0.000 1.024 17 N CA 1.063 54.104 53.050 -0.015 0.000 0.853 17 N CB -0.033 38.458 38.487 0.008 0.000 1.008 17 N HN 0.192 nan 8.380 nan 0.000 0.424 18 E N 1.294 121.478 120.200 -0.026 0.000 2.051 18 E HA -0.138 4.212 4.350 -0.000 0.000 0.192 18 E C 2.221 178.760 176.600 -0.102 0.000 0.991 18 E CA 0.723 57.097 56.400 -0.043 0.000 0.799 18 E CB -0.499 29.207 29.700 0.011 0.000 0.748 18 E HN 0.433 nan 8.360 nan 0.000 0.449 19 L N 0.598 121.775 121.223 -0.077 0.000 2.129 19 L HA -0.195 4.145 4.340 -0.000 0.000 0.212 19 L C 2.512 179.314 176.870 -0.113 0.000 1.087 19 L CA 0.920 55.705 54.840 -0.091 0.000 0.757 19 L CB -0.485 41.534 42.059 -0.066 0.000 0.896 19 L HN 0.106 nan 8.230 nan 0.000 0.434 20 I N -0.415 120.091 120.570 -0.108 0.000 2.233 20 I HA -0.218 3.952 4.170 -0.000 0.000 0.243 20 I C 2.861 178.858 176.117 -0.200 0.000 1.093 20 I CA 0.965 62.197 61.300 -0.113 0.000 1.380 20 I CB -0.515 37.442 38.000 -0.071 0.000 1.067 20 I HN 0.174 nan 8.210 nan 0.000 0.413 21 A N 1.690 124.334 122.820 -0.293 0.000 1.873 21 A HA -0.229 4.091 4.320 -0.000 0.000 0.218 21 A C 2.301 179.457 177.584 -0.714 0.000 1.193 21 A CA 1.823 53.454 52.037 -0.676 0.000 0.629 21 A CB -1.048 17.548 19.000 -0.673 0.000 0.826 21 A HN 0.382 nan 8.150 nan 0.000 0.447 22 I N -0.047 120.279 120.570 -0.407 0.000 2.113 22 I HA -0.377 3.793 4.170 -0.000 0.000 0.242 22 I C 2.197 178.243 176.117 -0.118 0.000 1.057 22 I CA 1.975 63.130 61.300 -0.242 0.000 1.314 22 I CB -0.689 37.207 38.000 -0.173 0.000 1.022 22 I HN 0.333 nan 8.210 nan 0.000 0.408 23 N N 0.238 118.865 118.700 -0.122 0.000 2.188 23 N HA -0.201 4.539 4.740 -0.000 0.000 0.184 23 N C 1.771 177.260 175.510 -0.036 0.000 1.018 23 N CA 1.005 54.023 53.050 -0.054 0.000 0.858 23 N CB -0.337 38.105 38.487 -0.076 0.000 0.989 23 N HN 0.467 nan 8.380 nan 0.000 0.426 24 Q N -0.680 119.059 119.800 -0.102 0.000 2.079 24 Q HA -0.121 4.219 4.340 -0.000 0.000 0.200 24 Q C 1.158 177.087 176.000 -0.119 0.000 0.974 24 Q CA 1.135 56.843 55.803 -0.159 0.000 0.840 24 Q CB -0.069 28.615 28.738 -0.090 0.000 0.898 24 Q HN 0.332 nan 8.270 nan 0.000 0.430 25 Y N -0.662 119.531 120.300 -0.178 0.000 2.242 25 Y HA -0.138 4.412 4.550 -0.000 0.000 0.291 25 Y C 1.905 177.769 175.900 -0.060 0.000 1.137 25 Y CA 0.390 58.430 58.100 -0.099 0.000 1.181 25 Y CB -0.823 37.587 38.460 -0.084 0.000 0.989 25 Y HN 0.201 nan 8.280 nan 0.000 0.527 26 F N -0.375 119.594 119.950 0.031 0.000 2.186 26 F HA -0.166 4.361 4.527 -0.000 0.000 0.299 26 F C 2.226 178.027 175.800 0.001 0.000 1.090 26 F CA 0.851 58.861 58.000 0.017 0.000 1.307 26 F CB -0.363 38.623 39.000 -0.023 0.000 1.019 26 F HN 0.030 nan 8.300 nan 0.000 0.489 27 L N -0.208 121.070 121.223 0.092 0.000 2.027 27 L HA -0.202 4.138 4.340 -0.000 0.000 0.206 27 L C 2.319 179.148 176.870 -0.069 0.000 1.074 27 L CA 2.054 56.894 54.840 0.001 0.000 0.745 27 L CB -1.130 40.907 42.059 -0.038 0.000 0.898 27 L HN 0.206 nan 8.230 nan 0.000 0.433 28 H N -0.980 118.001 119.070 -0.149 0.000 2.319 28 H HA -0.122 4.433 4.556 -0.000 0.000 0.299 28 H C 2.172 177.239 175.328 -0.435 0.000 1.092 28 H CA 0.793 56.616 56.048 -0.374 0.000 1.302 28 H CB -0.046 29.561 29.762 -0.259 0.000 1.373 28 H HN 0.546 nan 8.280 nan 0.000 0.497 29 A N 1.430 124.227 122.820 -0.039 0.000 1.892 29 A HA -0.216 4.104 4.320 -0.000 0.000 0.218 29 A C 2.270 179.795 177.584 -0.098 0.000 1.188 29 A CA 1.494 53.536 52.037 0.009 0.000 0.631 29 A CB -0.229 18.715 19.000 -0.094 0.000 0.822 29 A HN 0.237 nan 8.150 nan 0.000 0.447 30 R N -0.871 119.508 120.500 -0.202 0.000 2.115 30 R HA 0.045 4.385 4.340 -0.000 0.000 0.226 30 R C 2.123 178.270 176.300 -0.256 0.000 1.100 30 R CA 1.366 57.353 56.100 -0.188 0.000 0.980 30 R CB -0.796 29.424 30.300 -0.133 0.000 0.875 30 R HN 0.671 nan 8.270 nan 0.000 0.445 31 M N -0.819 118.543 119.600 -0.397 0.000 2.099 31 M HA -0.147 4.333 4.480 -0.000 0.000 0.262 31 M C 2.006 177.819 176.300 -0.812 0.000 1.067 31 M CA 1.758 56.596 55.300 -0.770 0.000 1.124 31 M CB -0.523 31.522 32.600 -0.924 0.000 1.353 31 M HN 0.079 nan 8.290 nan 0.000 0.410 32 Y N 0.667 120.759 120.300 -0.347 0.000 2.097 32 Y HA -0.281 4.269 4.550 -0.000 0.000 0.282 32 Y C 2.427 178.321 175.900 -0.009 0.000 1.152 32 Y CA 1.189 59.271 58.100 -0.029 0.000 1.136 32 Y CB -0.322 38.177 38.460 0.065 0.000 0.975 32 Y HN 0.299 nan 8.280 nan 0.000 0.498 33 E N -0.260 120.000 120.200 0.099 0.000 2.204 33 E HA -0.245 4.104 4.350 -0.000 0.000 0.195 33 E C 1.464 178.066 176.600 0.004 0.000 0.990 33 E CA 1.338 57.760 56.400 0.037 0.000 0.821 33 E CB -0.185 29.500 29.700 -0.025 0.000 0.750 33 E HN 0.467 nan 8.360 nan 0.000 0.477 34 D N -0.356 119.984 120.400 -0.099 0.000 2.224 34 D HA -0.151 4.489 4.640 -0.000 0.000 0.205 34 D C 1.138 177.464 176.300 0.044 0.000 0.965 34 D CA 0.790 54.724 54.000 -0.109 0.000 0.852 34 D CB 0.081 40.716 40.800 -0.276 0.000 0.947 34 D HN 0.193 nan 8.370 nan 0.000 0.494 35 W N -0.082 121.259 121.300 0.068 0.000 3.003 35 W HA 0.399 5.059 4.660 -0.000 0.000 0.257 35 W C 1.515 178.067 176.519 0.054 0.000 1.308 35 W CA 0.957 58.343 57.345 0.068 0.000 1.529 35 W CB -0.214 29.306 29.460 0.101 0.000 1.115 35 W HN 0.219 nan 8.180 nan 0.000 0.659 36 G N 0.336 109.288 108.800 0.253 0.000 2.138 36 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.193 36 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.193 36 G C -0.011 174.963 174.900 0.123 0.000 0.998 36 G CA -0.410 44.779 45.100 0.148 0.000 0.668 36 G HN 0.126 nan 8.290 nan 0.000 0.516 37 L N 1.135 122.461 121.223 0.171 0.000 2.598 37 L HA 0.358 4.698 4.340 -0.000 0.000 0.241 37 L C 1.663 178.562 176.870 0.047 0.000 1.244 37 L CA -0.511 54.385 54.840 0.094 0.000 1.198 37 L CB 0.043 42.178 42.059 0.126 0.000 1.448 37 L HN 0.229 nan 8.230 nan 0.000 0.406 38 E N 0.984 121.201 120.200 0.027 0.000 2.068 38 E HA -0.299 4.051 4.350 -0.000 0.000 0.207 38 E C 1.722 178.323 176.600 0.002 0.000 1.032 38 E CA 1.896 58.302 56.400 0.010 0.000 0.839 38 E CB 0.078 29.776 29.700 -0.004 0.000 0.758 38 E HN 0.505 nan 8.360 nan 0.000 0.457 39 K N 0.374 120.763 120.400 -0.019 0.000 2.020 39 K HA -0.197 4.122 4.320 -0.000 0.000 0.212 39 K C 2.325 178.931 176.600 0.011 0.000 1.050 39 K CA 1.357 57.638 56.287 -0.010 0.000 0.929 39 K CB -0.344 32.130 32.500 -0.044 0.000 0.714 39 K HN 0.127 nan 8.250 nan 0.000 0.443 40 L N 0.122 121.304 121.223 -0.068 0.000 2.012 40 L HA -0.184 4.156 4.340 -0.000 0.000 0.210 40 L C 2.590 179.461 176.870 0.000 0.000 1.073 40 L CA 1.528 56.277 54.840 -0.151 0.000 0.748 40 L CB -0.915 40.753 42.059 -0.652 0.000 0.891 40 L HN 0.421 nan 8.230 nan 0.000 0.431 41 G N -0.271 108.579 108.800 0.083 0.000 2.459 41 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.217 41 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.217 41 G C 1.642 176.613 174.900 0.119 0.000 1.183 41 G CA 1.001 46.206 45.100 0.176 0.000 0.776 41 G HN 0.290 nan 8.290 nan 0.000 0.552 42 K N -0.422 120.021 120.400 0.072 0.000 2.063 42 K HA -0.228 4.092 4.320 -0.000 0.000 0.208 42 K C 2.240 178.905 176.600 0.110 0.000 1.048 42 K CA 1.778 58.111 56.287 0.076 0.000 0.928 42 K CB -0.285 32.238 32.500 0.038 0.000 0.713 42 K HN 0.479 nan 8.250 nan 0.000 0.442 43 H N 0.473 119.527 119.070 -0.025 0.000 2.363 43 H HA -0.001 4.554 4.556 -0.000 0.000 0.301 43 H C 1.827 177.052 175.328 -0.171 0.000 1.074 43 H CA 1.630 57.580 56.048 -0.164 0.000 1.354 43 H CB 0.293 29.823 29.762 -0.386 0.000 1.397 43 H HN 0.223 nan 8.280 nan 0.000 0.516 44 E N -0.321 119.882 120.200 0.005 0.000 2.110 44 E HA -0.204 4.146 4.350 -0.000 0.000 0.193 44 E C 1.891 178.468 176.600 -0.038 0.000 0.988 44 E CA 0.862 57.258 56.400 -0.007 0.000 0.804 44 E CB -0.472 29.358 29.700 0.217 0.000 0.745 44 E HN 0.584 nan 8.360 nan 0.000 0.458 45 Y N 0.879 121.114 120.300 -0.108 0.000 2.181 45 Y HA -0.262 4.288 4.550 -0.000 0.000 0.288 45 Y C 2.517 178.377 175.900 -0.066 0.000 1.146 45 Y CA 2.229 60.248 58.100 -0.135 0.000 1.164 45 Y CB -0.387 37.995 38.460 -0.129 0.000 0.982 45 Y HN 0.166 nan 8.280 nan 0.000 0.515 46 H N 0.022 118.971 119.070 -0.202 0.000 2.326 46 H HA -0.086 4.470 4.556 -0.000 0.000 0.301 46 H C 2.040 177.165 175.328 -0.339 0.000 1.081 46 H CA 2.261 58.138 56.048 -0.285 0.000 1.334 46 H CB -0.235 29.352 29.762 -0.292 0.000 1.385 46 H HN 0.444 nan 8.280 nan 0.000 0.504 47 E N -0.560 119.338 120.200 -0.504 0.000 2.204 47 E HA -0.184 4.165 4.350 -0.000 0.000 0.195 47 E C 2.254 178.705 176.600 -0.248 0.000 0.990 47 E CA 0.983 57.075 56.400 -0.513 0.000 0.821 47 E CB -0.075 29.323 29.700 -0.504 0.000 0.750 47 E HN 0.416 nan 8.360 nan 0.000 0.477 48 S N 0.432 116.034 115.700 -0.163 0.000 2.355 48 S HA -0.117 4.353 4.470 -0.000 0.000 0.222 48 S C 1.960 176.432 174.600 -0.214 0.000 1.031 48 S CA 0.668 58.814 58.200 -0.090 0.000 0.993 48 S CB -0.011 63.185 63.200 -0.007 0.000 0.859 48 S HN 0.128 nan 8.310 nan 0.000 0.453 49 I N 2.013 122.384 120.570 -0.331 0.000 2.179 49 I HA -0.118 4.052 4.170 -0.000 0.000 0.242 49 I C 2.249 178.193 176.117 -0.289 0.000 1.088 49 I CA 1.487 62.611 61.300 -0.293 0.000 1.357 49 I CB -1.817 36.008 38.000 -0.291 0.000 1.051 49 I HN 0.312 nan 8.210 nan 0.000 0.409 50 D N 0.926 121.082 120.400 -0.407 0.000 2.133 50 D HA -0.208 4.432 4.640 -0.000 0.000 0.192 50 D C 2.131 178.151 176.300 -0.467 0.000 1.001 50 D CA 1.247 55.002 54.000 -0.410 0.000 0.844 50 D CB 0.066 40.635 40.800 -0.386 0.000 0.944 50 D HN 0.236 nan 8.370 nan 0.000 0.447 51 E N -0.451 119.518 120.200 -0.385 0.000 2.153 51 E HA -0.139 4.211 4.350 -0.000 0.000 0.194 51 E C 2.201 178.692 176.600 -0.182 0.000 0.988 51 E CA 0.574 56.785 56.400 -0.315 0.000 0.811 51 E CB -0.235 29.285 29.700 -0.299 0.000 0.746 51 E HN 0.493 nan 8.360 nan 0.000 0.466 52 M N 0.288 119.783 119.600 -0.175 0.000 2.175 52 M HA -0.136 4.344 4.480 -0.000 0.000 0.264 52 M C 2.085 178.344 176.300 -0.067 0.000 1.063 52 M CA 1.358 56.590 55.300 -0.113 0.000 1.119 52 M CB -0.154 32.374 32.600 -0.120 0.000 1.377 52 M HN -0.054 nan 8.290 nan 0.000 0.415 53 K N -0.822 119.529 120.400 -0.082 0.000 2.148 53 K HA -0.119 4.201 4.320 -0.000 0.000 0.204 53 K C 1.690 178.340 176.600 0.083 0.000 1.050 53 K CA 1.124 57.402 56.287 -0.015 0.000 0.942 53 K CB -0.294 32.190 32.500 -0.026 0.000 0.724 53 K HN 0.532 nan 8.250 nan 0.000 0.446 54 H N 0.132 119.185 119.070 -0.029 0.000 2.293 54 H HA -0.112 4.444 4.556 -0.000 0.000 0.300 54 H C 2.257 177.571 175.328 -0.023 0.000 1.082 54 H CA 0.834 56.870 56.048 -0.020 0.000 1.308 54 H CB 0.029 29.784 29.762 -0.012 0.000 1.375 54 H HN 0.273 nan 8.280 nan 0.000 0.495 55 A N 0.884 123.769 122.820 0.109 0.000 1.940 55 A HA -0.247 4.073 4.320 -0.000 0.000 0.219 55 A C 2.012 179.609 177.584 0.022 0.000 1.176 55 A CA 2.051 54.110 52.037 0.037 0.000 0.631 55 A CB -0.462 18.536 19.000 -0.003 0.000 0.814 55 A HN 0.427 nan 8.150 nan 0.000 0.446 56 D N -0.474 119.937 120.400 0.019 0.000 2.117 56 D HA -0.132 4.508 4.640 -0.000 0.000 0.197 56 D C 1.924 178.235 176.300 0.019 0.000 0.987 56 D CA 1.566 55.572 54.000 0.010 0.000 0.829 56 D CB -0.140 40.661 40.800 0.003 0.000 0.961 56 D HN 0.505 nan 8.370 nan 0.000 0.460 57 K N -0.255 120.163 120.400 0.030 0.000 2.032 57 K HA -0.102 4.218 4.320 -0.000 0.000 0.209 57 K C 2.362 178.975 176.600 0.021 0.000 1.048 57 K CA 0.919 57.220 56.287 0.023 0.000 0.927 57 K CB -0.191 32.324 32.500 0.024 0.000 0.712 57 K HN 0.212 nan 8.250 nan 0.000 0.441 58 L N 0.974 122.209 121.223 0.021 0.000 1.994 58 L HA -0.210 4.129 4.340 -0.000 0.000 0.208 58 L C 2.433 179.319 176.870 0.027 0.000 1.071 58 L CA 1.268 56.121 54.840 0.021 0.000 0.745 58 L CB -0.577 41.490 42.059 0.014 0.000 0.892 58 L HN 0.177 nan 8.230 nan 0.000 0.431 59 I N -0.058 120.524 120.570 0.020 0.000 2.145 59 I HA -0.389 3.781 4.170 -0.000 0.000 0.244 59 I C 2.616 178.755 176.117 0.036 0.000 1.075 59 I CA 1.690 63.002 61.300 0.020 0.000 1.332 59 I CB -0.442 37.564 38.000 0.010 0.000 1.033 59 I HN 0.280 nan 8.210 nan 0.000 0.410 60 K N 0.128 120.551 120.400 0.037 0.000 2.026 60 K HA -0.220 4.100 4.320 -0.000 0.000 0.208 60 K C 2.272 178.932 176.600 0.100 0.000 1.048 60 K CA 1.303 57.622 56.287 0.053 0.000 0.929 60 K CB -0.223 32.292 32.500 0.025 0.000 0.713 60 K HN 0.062 nan 8.250 nan 0.000 0.439 61 R N 1.700 122.255 120.500 0.092 0.000 2.083 61 R HA -0.071 4.268 4.340 -0.000 0.000 0.237 61 R C 1.960 178.350 176.300 0.150 0.000 1.137 61 R CA 1.428 57.616 56.100 0.147 0.000 0.951 61 R CB -0.603 29.755 30.300 0.098 0.000 0.851 61 R HN 0.174 nan 8.270 nan 0.000 0.434 62 I N 0.178 120.797 120.570 0.082 0.000 2.163 62 I HA -0.321 3.849 4.170 -0.000 0.000 0.243 62 I C 2.167 178.310 176.117 0.044 0.000 1.085 62 I CA 1.407 62.736 61.300 0.047 0.000 1.347 62 I CB -0.367 37.648 38.000 0.024 0.000 1.044 62 I HN 0.179 nan 8.210 nan 0.000 0.408 63 L N -0.253 121.009 121.223 0.065 0.000 2.046 63 L HA -0.242 4.098 4.340 -0.000 0.000 0.208 63 L C 2.632 179.555 176.870 0.088 0.000 1.077 63 L CA 1.370 56.246 54.840 0.060 0.000 0.747 63 L CB -0.647 41.450 42.059 0.063 0.000 0.896 63 L HN 0.224 nan 8.230 nan 0.000 0.432 64 F N 0.437 120.386 119.950 -0.001 0.000 2.171 64 F HA -0.196 4.330 4.527 -0.000 0.000 0.300 64 F C 1.863 177.664 175.800 0.001 0.000 1.090 64 F CA 1.217 59.217 58.000 0.001 0.000 1.293 64 F CB -0.145 38.856 39.000 0.003 0.000 1.013 64 F HN -0.080 nan 8.300 nan 0.000 0.486 65 L N 1.318 122.429 121.223 -0.186 0.000 2.675 65 L HA 0.046 4.386 4.340 -0.000 0.000 0.239 65 L C 0.684 177.442 176.870 -0.187 0.000 1.151 65 L CA 0.653 55.330 54.840 -0.272 0.000 0.905 65 L CB -1.722 40.286 42.059 -0.084 0.000 1.057 65 L HN 0.278 nan 8.230 nan 0.000 0.435 66 E N -1.258 118.853 120.200 -0.149 0.000 2.586 66 E HA -0.209 4.141 4.350 -0.000 0.000 0.259 66 E C 0.835 177.399 176.600 -0.060 0.000 1.107 66 E CA 0.415 56.758 56.400 -0.094 0.000 0.754 66 E CB -1.556 28.075 29.700 -0.115 0.000 1.335 66 E HN 0.597 nan 8.360 nan 0.000 0.411 67 G N -0.167 108.607 108.800 -0.043 0.000 2.613 67 G HA2 0.695 4.655 3.960 -0.000 0.000 0.303 67 G HA3 0.695 4.655 3.960 -0.000 0.000 0.303 67 G C -0.453 174.434 174.900 -0.022 0.000 1.312 67 G CA -0.844 44.236 45.100 -0.033 0.000 1.036 67 G HN 0.050 nan 8.290 nan 0.000 0.513 68 L N 1.326 122.535 121.223 -0.023 0.000 2.316 68 L HA 0.308 4.648 4.340 -0.000 0.000 0.280 68 L C -2.261 174.598 176.870 -0.017 0.000 1.006 68 L CA -1.571 53.258 54.840 -0.018 0.000 0.836 68 L CB 2.203 44.249 42.059 -0.021 0.000 1.221 68 L HN 0.257 nan 8.230 nan 0.000 0.418 69 P HA 0.002 nan 4.420 nan 0.000 0.266 69 P C -0.711 176.578 177.300 -0.017 0.000 1.195 69 P CA -0.103 62.990 63.100 -0.011 0.000 0.768 69 P CB 0.470 32.166 31.700 -0.006 0.000 0.838 70 N N 3.615 122.303 118.700 -0.020 0.000 2.621 70 N HA 0.109 4.848 4.740 -0.000 0.000 0.237 70 N C 0.213 175.709 175.510 -0.024 0.000 0.997 70 N CA -0.167 52.869 53.050 -0.023 0.000 0.918 70 N CB 0.245 38.716 38.487 -0.026 0.000 1.122 70 N HN 0.225 nan 8.380 nan 0.000 0.510 71 L N 1.785 122.993 121.223 -0.025 0.000 2.529 71 L HA 0.044 4.384 4.340 -0.000 0.000 0.223 71 L C 1.942 178.793 176.870 -0.031 0.000 1.113 71 L CA 0.479 55.301 54.840 -0.029 0.000 0.861 71 L CB -0.462 41.579 42.059 -0.030 0.000 1.012 71 L HN 0.527 nan 8.230 nan 0.000 0.461 72 Q N 1.520 121.304 119.800 -0.028 0.000 1.891 72 Q HA -0.125 4.215 4.340 -0.000 0.000 0.214 72 Q C 0.522 176.506 176.000 -0.028 0.000 0.995 72 Q CA 1.428 57.215 55.803 -0.027 0.000 0.866 72 Q CB -0.137 28.587 28.738 -0.024 0.000 0.931 72 Q HN 0.366 nan 8.270 nan 0.000 0.422 73 E N 0.476 120.660 120.200 -0.026 0.000 2.414 73 E HA 0.061 4.410 4.350 -0.000 0.000 0.263 73 E C -0.767 175.816 176.600 -0.028 0.000 1.000 73 E CA -0.002 56.383 56.400 -0.025 0.000 0.914 73 E CB 0.491 30.176 29.700 -0.024 0.000 0.948 73 E HN 0.247 nan 8.360 nan 0.000 0.444 74 L N 2.935 124.141 121.223 -0.027 0.000 2.404 74 L HA 0.383 4.723 4.340 -0.000 0.000 0.272 74 L C 0.196 177.051 176.870 -0.025 0.000 0.980 74 L CA -0.112 54.710 54.840 -0.031 0.000 0.836 74 L CB 1.326 43.364 42.059 -0.035 0.000 1.238 74 L HN 0.654 nan 8.230 nan 0.000 0.408 75 G N 3.485 112.271 108.800 -0.023 0.000 2.684 75 G HA2 0.083 4.043 3.960 -0.000 0.000 0.255 75 G HA3 0.083 4.043 3.960 -0.000 0.000 0.255 75 G C 0.006 174.898 174.900 -0.012 0.000 1.219 75 G CA -0.376 44.715 45.100 -0.015 0.000 0.901 75 G HN 0.726 nan 8.290 nan 0.000 0.548 76 K N -1.557 118.841 120.400 -0.004 0.000 2.274 76 K HA 0.167 4.487 4.320 -0.000 0.000 0.255 76 K C -0.848 175.752 176.600 0.001 0.000 1.005 76 K CA -0.131 56.157 56.287 0.002 0.000 0.864 76 K CB 0.089 32.595 32.500 0.010 0.000 1.013 76 K HN 0.168 nan 8.250 nan 0.000 0.519 77 L N 2.987 124.214 121.223 0.006 0.000 2.406 77 L HA 0.278 4.618 4.340 -0.000 0.000 0.270 77 L C -1.076 175.810 176.870 0.027 0.000 0.982 77 L CA -0.108 54.734 54.840 0.003 0.000 0.843 77 L CB 1.539 43.590 42.059 -0.014 0.000 1.225 77 L HN 0.480 nan 8.230 nan 0.000 0.412 78 L N 6.133 127.385 121.223 0.049 0.000 2.448 78 L HA 0.254 4.594 4.340 -0.000 0.000 0.278 78 L C -0.265 176.681 176.870 0.127 0.000 1.201 78 L CA -0.151 54.739 54.840 0.084 0.000 1.036 78 L CB -0.226 41.896 42.059 0.105 0.000 1.325 78 L HN 0.400 nan 8.230 nan 0.000 0.441 79 I N 2.027 122.666 120.570 0.115 0.000 2.428 79 I HA 0.338 4.508 4.170 -0.000 0.000 0.289 79 I C 0.963 177.188 176.117 0.181 0.000 1.019 79 I CA 0.043 61.455 61.300 0.187 0.000 1.351 79 I CB 1.366 39.427 38.000 0.102 0.000 1.412 79 I HN 0.373 nan 8.210 nan 0.000 0.513 80 G N 3.973 112.902 108.800 0.215 0.000 2.471 80 G HA2 0.485 4.444 3.960 -0.000 0.000 0.332 80 G HA3 0.485 4.444 3.960 -0.000 0.000 0.332 80 G C 0.246 175.154 174.900 0.014 0.000 1.176 80 G CA -0.266 44.830 45.100 -0.006 0.000 0.949 80 G HN 0.707 nan 8.290 nan 0.000 0.488 81 E N -0.912 119.278 120.200 -0.018 0.000 2.389 81 E HA 0.065 4.415 4.350 -0.000 0.000 0.199 81 E C 0.033 176.821 176.600 0.313 0.000 0.978 81 E CA 0.163 56.672 56.400 0.181 0.000 0.912 81 E CB 0.347 30.192 29.700 0.242 0.000 0.907 81 E HN 0.687 nan 8.360 nan 0.000 0.494 82 H N -2.550 116.608 119.070 0.146 0.000 2.980 82 H HA 0.302 4.858 4.556 -0.000 0.000 0.367 82 H C 0.614 176.024 175.328 0.138 0.000 1.206 82 H CA -0.544 55.543 56.048 0.065 0.000 1.126 82 H CB 1.002 30.732 29.762 -0.054 0.000 1.838 82 H HN -0.307 nan 8.280 nan 0.000 0.552 83 T N 1.705 116.431 114.554 0.286 0.000 2.564 83 T HA -0.300 4.050 4.350 -0.000 0.000 0.264 83 T C 1.531 176.336 174.700 0.174 0.000 1.100 83 T CA 2.901 65.226 62.100 0.375 0.000 1.171 83 T CB -0.272 68.805 68.868 0.349 0.000 0.863 83 T HN 0.556 nan 8.240 nan 0.000 0.430 84 K N 1.403 121.895 120.400 0.153 0.000 2.052 84 K HA -0.189 4.131 4.320 -0.000 0.000 0.215 84 K C 2.159 178.748 176.600 -0.017 0.000 1.053 84 K CA 2.015 58.352 56.287 0.083 0.000 0.934 84 K CB -0.559 32.053 32.500 0.187 0.000 0.717 84 K HN 0.628 nan 8.250 nan 0.000 0.450 85 E N 0.346 120.418 120.200 -0.215 0.000 2.107 85 E HA -0.096 4.254 4.350 -0.000 0.000 0.191 85 E C 1.937 178.424 176.600 -0.188 0.000 0.982 85 E CA 0.891 57.113 56.400 -0.297 0.000 0.809 85 E CB -0.028 29.251 29.700 -0.703 0.000 0.756 85 E HN 0.298 nan 8.360 nan 0.000 0.459 86 M N 0.114 119.581 119.600 -0.221 0.000 2.159 86 M HA -0.161 4.319 4.480 -0.000 0.000 0.263 86 M C 2.080 178.318 176.300 -0.104 0.000 1.063 86 M CA 0.888 55.986 55.300 -0.337 0.000 1.110 86 M CB -0.104 32.176 32.600 -0.534 0.000 1.374 86 M HN 0.183 nan 8.290 nan 0.000 0.411 87 L N 0.333 121.568 121.223 0.021 0.000 2.093 87 L HA -0.133 4.207 4.340 -0.000 0.000 0.208 87 L C 2.210 179.104 176.870 0.040 0.000 1.085 87 L CA 1.843 56.724 54.840 0.067 0.000 0.755 87 L CB -0.805 41.261 42.059 0.011 0.000 0.904 87 L HN 0.291 nan 8.230 nan 0.000 0.435 88 E N -1.784 118.422 120.200 0.010 0.000 2.072 88 E HA -0.197 4.153 4.350 -0.000 0.000 0.190 88 E C 2.320 178.956 176.600 0.060 0.000 0.982 88 E CA 1.435 57.848 56.400 0.022 0.000 0.803 88 E CB -0.125 29.577 29.700 0.003 0.000 0.755 88 E HN 0.475 nan 8.360 nan 0.000 0.453 89 C N 1.405 120.748 119.300 0.072 0.000 2.425 89 C HA -0.117 4.343 4.460 -0.000 0.000 0.277 89 C C 2.050 177.152 174.990 0.188 0.000 1.280 89 C CA 0.528 59.623 59.018 0.130 0.000 1.744 89 C CB -0.685 27.156 27.740 0.170 0.000 1.989 89 C HN 0.445 nan 8.230 nan 0.000 0.491 90 D N 0.423 120.946 120.400 0.204 0.000 2.183 90 D HA -0.065 4.575 4.640 -0.000 0.000 0.203 90 D C 1.904 178.317 176.300 0.188 0.000 0.969 90 D CA 0.696 54.822 54.000 0.209 0.000 0.842 90 D CB -0.430 40.402 40.800 0.054 0.000 0.957 90 D HN 0.342 nan 8.370 nan 0.000 0.484 91 L N 1.220 122.528 121.223 0.141 0.000 2.109 91 L HA -0.052 4.288 4.340 -0.000 0.000 0.207 91 L C 2.007 178.951 176.870 0.125 0.000 1.086 91 L CA 1.651 56.569 54.840 0.130 0.000 0.760 91 L CB -0.414 41.695 42.059 0.083 0.000 0.910 91 L HN -0.175 nan 8.230 nan 0.000 0.437 92 K N -0.536 119.931 120.400 0.112 0.000 2.026 92 K HA -0.211 4.109 4.320 -0.000 0.000 0.208 92 K C 2.239 178.907 176.600 0.114 0.000 1.048 92 K CA 1.941 58.286 56.287 0.097 0.000 0.929 92 K CB -0.358 32.192 32.500 0.084 0.000 0.713 92 K HN 0.426 nan 8.250 nan 0.000 0.439 93 L N 1.251 122.562 121.223 0.146 0.000 1.989 93 L HA -0.211 4.129 4.340 -0.000 0.000 0.211 93 L C 2.217 179.184 176.870 0.162 0.000 1.071 93 L CA 1.580 56.511 54.840 0.152 0.000 0.749 93 L CB -0.286 41.894 42.059 0.202 0.000 0.890 93 L HN 0.298 nan 8.230 nan 0.000 0.431 94 E N -0.319 120.009 120.200 0.213 0.000 2.267 94 E HA -0.262 4.088 4.350 -0.000 0.000 0.197 94 E C 2.029 178.719 176.600 0.149 0.000 0.998 94 E CA 1.228 57.758 56.400 0.216 0.000 0.830 94 E CB -0.041 29.819 29.700 0.266 0.000 0.751 94 E HN 0.708 nan 8.360 nan 0.000 0.491 95 Q N -0.714 119.159 119.800 0.122 0.000 2.373 95 Q HA 0.166 4.505 4.340 -0.000 0.000 0.210 95 Q C 1.798 177.843 176.000 0.074 0.000 0.913 95 Q CA 0.575 56.432 55.803 0.090 0.000 0.911 95 Q CB 0.348 29.133 28.738 0.078 0.000 1.040 95 Q HN 0.130 nan 8.270 nan 0.000 0.521 96 A N 0.379 123.245 122.820 0.076 0.000 2.235 96 A HA 0.120 4.439 4.320 -0.000 0.000 0.208 96 A C 1.622 179.240 177.584 0.057 0.000 1.172 96 A CA 1.084 53.157 52.037 0.061 0.000 0.786 96 A CB -0.147 18.889 19.000 0.059 0.000 0.804 96 A HN 0.390 nan 8.150 nan 0.000 0.479 97 G N -1.467 107.373 108.800 0.066 0.000 2.833 97 G HA2 0.225 4.185 3.960 -0.000 0.000 0.214 97 G HA3 0.225 4.185 3.960 -0.000 0.000 0.214 97 G C 1.119 176.051 174.900 0.052 0.000 1.075 97 G CA 0.484 45.619 45.100 0.058 0.000 0.799 97 G HN 0.283 nan 8.290 nan 0.000 0.541 98 L N 1.626 122.884 121.223 0.058 0.000 2.012 98 L HA 0.084 4.424 4.340 -0.000 0.000 0.210 98 L C -0.016 176.873 176.870 0.032 0.000 1.073 98 L CA 2.112 56.980 54.840 0.047 0.000 0.748 98 L CB -0.707 41.383 42.059 0.053 0.000 0.891 98 L HN 0.032 nan 8.230 nan 0.000 0.431 99 P HA -0.139 nan 4.420 nan 0.000 0.215 99 P C 1.018 178.333 177.300 0.024 0.000 1.157 99 P CA 1.570 64.687 63.100 0.029 0.000 0.874 99 P CB -0.040 31.680 31.700 0.034 0.000 0.790 100 D N -0.805 119.614 120.400 0.032 0.000 2.106 100 D HA -0.159 4.481 4.640 -0.000 0.000 0.191 100 D C 1.998 178.299 176.300 0.002 0.000 0.997 100 D CA 1.097 55.118 54.000 0.035 0.000 0.834 100 D CB -0.963 39.865 40.800 0.047 0.000 0.956 100 D HN 0.120 nan 8.370 nan 0.000 0.448 101 L N 0.286 121.508 121.223 -0.002 0.000 2.079 101 L HA -0.202 4.137 4.340 -0.000 0.000 0.210 101 L C 2.344 179.193 176.870 -0.035 0.000 1.081 101 L CA 1.301 56.126 54.840 -0.025 0.000 0.752 101 L CB -0.174 41.872 42.059 -0.022 0.000 0.896 101 L HN 0.023 nan 8.230 nan 0.000 0.433 102 K N -0.486 119.903 120.400 -0.018 0.000 2.057 102 K HA -0.099 4.221 4.320 -0.000 0.000 0.206 102 K C 2.184 178.765 176.600 -0.032 0.000 1.050 102 K CA 1.232 57.509 56.287 -0.016 0.000 0.935 102 K CB -0.206 32.294 32.500 0.001 0.000 0.715 102 K HN 0.275 nan 8.250 nan 0.000 0.439 103 A N 1.241 124.040 122.820 -0.035 0.000 1.969 103 A HA -0.067 4.253 4.320 -0.000 0.000 0.218 103 A C 2.266 179.731 177.584 -0.198 0.000 1.169 103 A CA 1.727 53.734 52.037 -0.050 0.000 0.635 103 A CB -0.482 18.525 19.000 0.011 0.000 0.810 103 A HN 0.330 nan 8.150 nan 0.000 0.445 104 A N -0.076 122.582 122.820 -0.269 0.000 1.898 104 A HA 0.052 4.372 4.320 -0.000 0.000 0.214 104 A C 2.055 179.533 177.584 -0.175 0.000 1.183 104 A CA 1.233 53.012 52.037 -0.431 0.000 0.622 104 A CB -0.507 18.340 19.000 -0.254 0.000 0.824 104 A HN 0.452 nan 8.150 nan 0.000 0.444 105 I N -0.043 120.472 120.570 -0.091 0.000 2.286 105 I HA -0.271 3.899 4.170 -0.000 0.000 0.248 105 I C 2.901 179.000 176.117 -0.031 0.000 1.115 105 I CA 0.995 62.271 61.300 -0.039 0.000 1.392 105 I CB -0.264 37.722 38.000 -0.022 0.000 1.065 105 I HN 0.358 nan 8.210 nan 0.000 0.418 106 A N 0.017 122.815 122.820 -0.036 0.000 1.930 106 A HA -0.262 4.058 4.320 -0.000 0.000 0.217 106 A C 2.267 179.820 177.584 -0.051 0.000 1.175 106 A CA 1.370 53.389 52.037 -0.029 0.000 0.627 106 A CB -0.902 18.091 19.000 -0.012 0.000 0.815 106 A HN 0.479 nan 8.150 nan 0.000 0.443 107 Y N 0.065 120.287 120.300 -0.129 0.000 2.163 107 Y HA -0.268 4.282 4.550 -0.000 0.000 0.288 107 Y C 2.679 178.531 175.900 -0.080 0.000 1.136 107 Y CA 1.696 59.740 58.100 -0.094 0.000 1.147 107 Y CB -0.612 37.768 38.460 -0.133 0.000 0.987 107 Y HN 0.393 nan 8.280 nan 0.000 0.509 108 C N 0.123 119.446 119.300 0.038 0.000 2.413 108 C HA -0.204 4.256 4.460 -0.000 0.000 0.276 108 C C 2.624 177.512 174.990 -0.170 0.000 1.248 108 C CA 1.620 60.625 59.018 -0.022 0.000 1.742 108 C CB -1.135 26.606 27.740 0.002 0.000 2.017 108 C HN 0.640 nan 8.230 nan 0.000 0.481 109 E N 1.878 122.003 120.200 -0.125 0.000 2.072 109 E HA -0.151 4.199 4.350 -0.000 0.000 0.191 109 E C 2.230 178.727 176.600 -0.171 0.000 0.985 109 E CA 2.005 58.345 56.400 -0.099 0.000 0.801 109 E CB -0.197 29.504 29.700 0.003 0.000 0.750 109 E HN 0.731 nan 8.360 nan 0.000 0.452 110 S N -0.486 115.075 115.700 -0.231 0.000 2.447 110 S HA -0.117 4.353 4.470 -0.000 0.000 0.233 110 S C 1.783 176.203 174.600 -0.301 0.000 1.006 110 S CA 0.917 58.964 58.200 -0.255 0.000 0.957 110 S CB -0.225 62.791 63.200 -0.307 0.000 0.773 110 S HN 0.302 nan 8.310 nan 0.000 0.507 111 V N -2.499 117.189 119.914 -0.376 0.000 3.376 111 V HA 0.723 4.843 4.120 -0.000 0.000 0.313 111 V C 1.266 177.194 176.094 -0.278 0.000 1.393 111 V CA 0.025 62.154 62.300 -0.285 0.000 1.125 111 V CB -0.803 30.879 31.823 -0.236 0.000 1.037 111 V HN 0.710 nan 8.190 nan 0.000 0.440 112 G N 0.838 109.372 108.800 -0.442 0.000 2.148 112 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.254 112 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.254 112 G C 0.158 174.577 174.900 -0.802 0.000 0.981 112 G CA 0.475 45.097 45.100 -0.796 0.000 0.670 112 G HN 0.666 nan 8.290 nan 0.000 0.528 113 D N 0.112 120.238 120.400 -0.457 0.000 2.713 113 D HA 0.341 4.981 4.640 -0.000 0.000 0.229 113 D C 1.448 177.647 176.300 -0.168 0.000 1.136 113 D CA -0.728 53.141 54.000 -0.218 0.000 1.010 113 D CB -0.365 40.399 40.800 -0.059 0.000 1.084 113 D HN 0.376 nan 8.370 nan 0.000 0.495 114 Y N 1.084 121.397 120.300 0.022 0.000 2.207 114 Y HA -0.181 4.369 4.550 -0.000 0.000 0.287 114 Y C 2.466 178.378 175.900 0.021 0.000 1.156 114 Y CA 1.107 59.216 58.100 0.014 0.000 1.182 114 Y CB -0.764 37.701 38.460 0.009 0.000 0.979 114 Y HN 0.379 nan 8.280 nan 0.000 0.521 115 A N -0.428 122.494 122.820 0.169 0.000 1.858 115 A HA -0.201 4.118 4.320 -0.000 0.000 0.216 115 A C 2.484 180.118 177.584 0.083 0.000 1.190 115 A CA 2.140 54.245 52.037 0.115 0.000 0.617 115 A CB -1.154 17.916 19.000 0.116 0.000 0.827 115 A HN 0.391 nan 8.150 nan 0.000 0.443 116 S N -0.885 114.861 115.700 0.076 0.000 2.383 116 S HA -0.187 4.283 4.470 -0.000 0.000 0.229 116 S C 2.067 176.691 174.600 0.040 0.000 1.030 116 S CA 1.361 59.596 58.200 0.058 0.000 1.002 116 S CB -0.384 62.851 63.200 0.057 0.000 0.829 116 S HN 0.635 nan 8.310 nan 0.000 0.467 117 R N 1.357 121.886 120.500 0.048 0.000 2.082 117 R HA -0.129 4.211 4.340 -0.000 0.000 0.234 117 R C 1.840 178.161 176.300 0.034 0.000 1.136 117 R CA 1.549 57.675 56.100 0.043 0.000 0.935 117 R CB -0.256 30.091 30.300 0.078 0.000 0.842 117 R HN 0.223 nan 8.270 nan 0.000 0.430 118 E N 0.893 121.122 120.200 0.048 0.000 2.267 118 E HA -0.208 4.142 4.350 -0.000 0.000 0.197 118 E C 1.915 178.519 176.600 0.007 0.000 0.998 118 E CA 0.827 57.243 56.400 0.027 0.000 0.830 118 E CB -0.233 29.486 29.700 0.032 0.000 0.751 118 E HN 0.450 nan 8.360 nan 0.000 0.491 119 L N -0.017 121.211 121.223 0.008 0.000 2.044 119 L HA -0.093 4.247 4.340 -0.000 0.000 0.205 119 L C 2.251 179.099 176.870 -0.037 0.000 1.075 119 L CA 0.793 55.627 54.840 -0.010 0.000 0.747 119 L CB -0.102 41.959 42.059 0.003 0.000 0.903 119 L HN 0.085 nan 8.230 nan 0.000 0.435 120 L N -0.164 121.040 121.223 -0.031 0.000 2.093 120 L HA -0.216 4.123 4.340 -0.000 0.000 0.208 120 L C 2.495 179.328 176.870 -0.061 0.000 1.085 120 L CA 1.354 56.161 54.840 -0.055 0.000 0.755 120 L CB -0.581 41.455 42.059 -0.038 0.000 0.904 120 L HN 0.349 nan 8.230 nan 0.000 0.435 121 E N 0.614 120.794 120.200 -0.034 0.000 2.086 121 E HA -0.275 4.075 4.350 -0.000 0.000 0.200 121 E C 1.699 178.274 176.600 -0.041 0.000 1.012 121 E CA 2.001 58.385 56.400 -0.027 0.000 0.812 121 E CB 0.070 29.765 29.700 -0.007 0.000 0.743 121 E HN 0.410 nan 8.360 nan 0.000 0.453 122 D N -0.030 120.342 120.400 -0.047 0.000 2.084 122 D HA -0.144 4.495 4.640 -0.000 0.000 0.196 122 D C 2.112 178.352 176.300 -0.100 0.000 0.985 122 D CA 1.150 55.120 54.000 -0.051 0.000 0.826 122 D CB -0.351 40.428 40.800 -0.035 0.000 0.978 122 D HN 0.313 nan 8.370 nan 0.000 0.456 123 I N 0.673 121.126 120.570 -0.196 0.000 2.248 123 I HA -0.257 3.913 4.170 -0.000 0.000 0.248 123 I C 2.364 178.341 176.117 -0.232 0.000 1.107 123 I CA 0.509 61.551 61.300 -0.429 0.000 1.373 123 I CB -0.176 37.480 38.000 -0.573 0.000 1.055 123 I HN 0.028 nan 8.210 nan 0.000 0.418 124 L N 1.093 122.238 121.223 -0.130 0.000 1.989 124 L HA -0.224 4.116 4.340 -0.000 0.000 0.211 124 L C 2.376 179.221 176.870 -0.042 0.000 1.071 124 L CA 1.917 56.719 54.840 -0.065 0.000 0.749 124 L CB -0.820 41.214 42.059 -0.041 0.000 0.890 124 L HN 0.222 nan 8.230 nan 0.000 0.431 125 E N -0.935 119.242 120.200 -0.038 0.000 2.085 125 E HA -0.243 4.107 4.350 -0.000 0.000 0.194 125 E C 2.252 178.832 176.600 -0.033 0.000 0.994 125 E CA 1.432 57.820 56.400 -0.020 0.000 0.801 125 E CB -0.338 29.355 29.700 -0.011 0.000 0.743 125 E HN 0.590 nan 8.360 nan 0.000 0.453 126 S N 0.594 116.261 115.700 -0.056 0.000 2.370 126 S HA -0.179 4.290 4.470 -0.000 0.000 0.226 126 S C 1.837 176.277 174.600 -0.268 0.000 1.033 126 S CA 1.126 59.255 58.200 -0.118 0.000 1.011 126 S CB -0.101 63.095 63.200 -0.006 0.000 0.852 126 S HN 0.169 nan 8.310 nan 0.000 0.457 127 E N 1.035 121.154 120.200 -0.135 0.000 2.150 127 E HA -0.102 4.248 4.350 -0.000 0.000 0.193 127 E C 1.962 178.584 176.600 0.036 0.000 0.985 127 E CA 0.866 57.243 56.400 -0.038 0.000 0.814 127 E CB -0.425 29.319 29.700 0.072 0.000 0.752 127 E HN 0.708 nan 8.360 nan 0.000 0.466 128 E N 0.479 120.692 120.200 0.021 0.000 2.268 128 E HA -0.139 4.211 4.350 -0.000 0.000 0.195 128 E C 1.189 177.839 176.600 0.084 0.000 0.995 128 E CA 0.640 57.075 56.400 0.058 0.000 0.836 128 E CB 0.143 29.867 29.700 0.039 0.000 0.763 128 E HN 0.154 nan 8.360 nan 0.000 0.491 129 D N -0.615 119.817 120.400 0.053 0.000 2.183 129 D HA -0.055 4.584 4.640 -0.000 0.000 0.205 129 D C 1.496 177.944 176.300 0.247 0.000 0.962 129 D CA 0.860 54.928 54.000 0.113 0.000 0.849 129 D CB -0.117 40.720 40.800 0.062 0.000 0.978 129 D HN 0.369 nan 8.370 nan 0.000 0.488 130 H N -0.075 119.108 119.070 0.189 0.000 2.389 130 H HA 0.040 4.596 4.556 -0.000 0.000 0.299 130 H C 2.117 177.607 175.328 0.271 0.000 1.081 130 H CA 0.442 56.626 56.048 0.227 0.000 1.345 130 H CB 0.327 30.211 29.762 0.204 0.000 1.393 130 H HN 0.092 nan 8.280 nan 0.000 0.520 131 I N 0.459 121.224 120.570 0.324 0.000 2.315 131 I HA -0.217 3.953 4.170 -0.000 0.000 0.248 131 I C 2.201 178.437 176.117 0.198 0.000 1.117 131 I CA 1.031 62.472 61.300 0.235 0.000 1.404 131 I CB -0.104 37.993 38.000 0.163 0.000 1.071 131 I HN 0.262 nan 8.210 nan 0.000 0.419 132 D N 0.284 120.802 120.400 0.196 0.000 2.117 132 D HA -0.270 4.370 4.640 -0.000 0.000 0.197 132 D C 1.936 178.336 176.300 0.167 0.000 0.987 132 D CA 1.327 55.417 54.000 0.151 0.000 0.829 132 D CB -0.186 40.700 40.800 0.144 0.000 0.961 132 D HN 0.388 nan 8.370 nan 0.000 0.460 133 W N 0.722 122.076 121.300 0.091 0.000 2.358 133 W HA -0.064 4.596 4.660 -0.000 0.000 0.303 133 W C 2.027 178.565 176.519 0.032 0.000 1.208 133 W CA 1.164 58.547 57.345 0.063 0.000 1.274 133 W CB -0.341 29.195 29.460 0.126 0.000 1.138 133 W HN -0.005 nan 8.180 nan 0.000 0.515 134 L N 0.390 121.742 121.223 0.215 0.000 2.017 134 L HA -0.214 4.126 4.340 -0.000 0.000 0.208 134 L C 2.482 179.258 176.870 -0.156 0.000 1.073 134 L CA 1.917 56.757 54.840 -0.001 0.000 0.745 134 L CB -0.973 41.194 42.059 0.180 0.000 0.894 134 L HN 0.012 nan 8.230 nan 0.000 0.432 135 E N -0.560 119.604 120.200 -0.061 0.000 2.085 135 E HA -0.206 4.144 4.350 -0.000 0.000 0.194 135 E C 2.070 178.574 176.600 -0.161 0.000 0.994 135 E CA 1.796 58.147 56.400 -0.082 0.000 0.801 135 E CB -0.246 29.439 29.700 -0.024 0.000 0.743 135 E HN 0.465 nan 8.360 nan 0.000 0.453 136 T N 1.411 115.846 114.554 -0.200 0.000 2.708 136 T HA -0.161 4.188 4.350 -0.000 0.000 0.266 136 T C 1.805 176.291 174.700 -0.358 0.000 1.037 136 T CA 1.108 63.063 62.100 -0.242 0.000 1.146 136 T CB -0.136 68.592 68.868 -0.233 0.000 0.865 136 T HN 0.085 nan 8.240 nan 0.000 0.435 137 Q N 0.943 120.403 119.800 -0.567 0.000 2.061 137 Q HA 0.015 4.355 4.340 -0.000 0.000 0.204 137 Q C 2.494 178.148 176.000 -0.578 0.000 0.984 137 Q CA 1.202 56.620 55.803 -0.642 0.000 0.846 137 Q CB -0.927 27.316 28.738 -0.826 0.000 0.902 137 Q HN 0.486 nan 8.270 nan 0.000 0.421 138 L N 0.779 121.760 121.223 -0.404 0.000 2.046 138 L HA -0.202 4.138 4.340 -0.000 0.000 0.208 138 L C 2.153 178.869 176.870 -0.257 0.000 1.077 138 L CA 1.250 55.908 54.840 -0.303 0.000 0.747 138 L CB -0.423 41.525 42.059 -0.185 0.000 0.896 138 L HN 0.194 nan 8.230 nan 0.000 0.432 139 D N -0.217 120.056 120.400 -0.212 0.000 2.144 139 D HA -0.148 4.492 4.640 -0.000 0.000 0.200 139 D C 2.179 178.381 176.300 -0.164 0.000 0.978 139 D CA 1.029 54.936 54.000 -0.154 0.000 0.833 139 D CB 0.195 40.925 40.800 -0.117 0.000 0.961 139 D HN 0.123 nan 8.370 nan 0.000 0.470 140 L N 1.090 122.183 121.223 -0.216 0.000 2.083 140 L HA -0.096 4.244 4.340 -0.000 0.000 0.209 140 L C 2.371 179.125 176.870 -0.194 0.000 1.083 140 L CA 0.916 55.653 54.840 -0.172 0.000 0.752 140 L CB -0.558 41.410 42.059 -0.153 0.000 0.899 140 L HN 0.062 nan 8.230 nan 0.000 0.433 141 I N -0.767 119.588 120.570 -0.358 0.000 2.264 141 I HA -0.322 3.848 4.170 -0.000 0.000 0.248 141 I C 2.041 178.074 176.117 -0.139 0.000 1.111 141 I CA 1.212 62.334 61.300 -0.296 0.000 1.382 141 I CB -0.347 37.430 38.000 -0.371 0.000 1.060 141 I HN 0.325 nan 8.210 nan 0.000 0.418 142 D N 1.087 121.409 120.400 -0.130 0.000 2.077 142 D HA -0.162 4.478 4.640 -0.000 0.000 0.196 142 D C 2.111 178.377 176.300 -0.057 0.000 0.986 142 D CA 1.308 55.259 54.000 -0.081 0.000 0.829 142 D CB -0.200 40.554 40.800 -0.076 0.000 0.983 142 D HN 0.325 nan 8.370 nan 0.000 0.453 143 K N 0.433 120.798 120.400 -0.058 0.000 2.209 143 K HA -0.072 4.247 4.320 -0.000 0.000 0.204 143 K C 2.104 178.690 176.600 -0.023 0.000 1.048 143 K CA 0.860 57.124 56.287 -0.038 0.000 0.940 143 K CB 0.083 32.560 32.500 -0.038 0.000 0.729 143 K HN 0.385 nan 8.250 nan 0.000 0.451 144 I N -4.924 115.636 120.570 -0.017 0.000 4.403 144 I HA 0.331 4.501 4.170 -0.000 0.000 0.331 144 I C 0.275 176.397 176.117 0.009 0.000 1.327 144 I CA -0.315 60.987 61.300 0.004 0.000 1.175 144 I CB 1.032 39.048 38.000 0.027 0.000 1.165 144 I HN 0.016 nan 8.210 nan 0.000 0.413 145 G N 2.273 111.071 108.800 -0.002 0.000 2.895 145 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.686 145 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.686 145 G C -0.197 174.721 174.900 0.030 0.000 1.108 145 G CA -0.149 44.951 45.100 0.001 0.000 0.761 145 G HN 0.243 nan 8.290 nan 0.000 0.611 146 L N 1.291 122.524 121.223 0.017 0.000 1.997 146 L HA -0.094 4.246 4.340 -0.000 0.000 0.216 146 L C 2.665 179.579 176.870 0.073 0.000 1.074 146 L CA 3.287 58.157 54.840 0.051 0.000 0.763 146 L CB -0.636 41.432 42.059 0.015 0.000 0.890 146 L HN 0.861 nan 8.230 nan 0.000 0.434 147 E N -0.846 119.370 120.200 0.027 0.000 2.097 147 E HA -0.247 4.103 4.350 -0.000 0.000 0.196 147 E C 1.964 178.574 176.600 0.017 0.000 1.000 147 E CA 1.381 57.788 56.400 0.012 0.000 0.804 147 E CB -0.242 29.455 29.700 -0.005 0.000 0.740 147 E HN 0.555 nan 8.360 nan 0.000 0.454 148 N N 0.021 118.739 118.700 0.030 0.000 2.171 148 N HA -0.154 4.586 4.740 -0.000 0.000 0.184 148 N C 1.680 177.208 175.510 0.030 0.000 1.021 148 N CA 0.832 53.895 53.050 0.022 0.000 0.854 148 N CB -0.343 38.159 38.487 0.025 0.000 0.994 148 N HN 0.220 nan 8.380 nan 0.000 0.426 149 Y N 1.866 122.140 120.300 -0.044 0.000 2.165 149 Y HA -0.091 4.459 4.550 -0.000 0.000 0.286 149 Y C 2.205 178.076 175.900 -0.048 0.000 1.155 149 Y CA 1.346 59.414 58.100 -0.055 0.000 1.164 149 Y CB -0.432 37.988 38.460 -0.068 0.000 0.978 149 Y HN -0.026 nan 8.280 nan 0.000 0.513 150 L N 0.060 121.248 121.223 -0.058 0.000 2.056 150 L HA -0.248 4.092 4.340 -0.000 0.000 0.207 150 L C 2.681 179.470 176.870 -0.135 0.000 1.078 150 L CA 1.886 56.656 54.840 -0.115 0.000 0.749 150 L CB -0.747 41.306 42.059 -0.010 0.000 0.901 150 L HN 0.296 nan 8.230 nan 0.000 0.433 151 Q N 0.271 120.019 119.800 -0.086 0.000 2.181 151 Q HA -0.221 4.119 4.340 -0.000 0.000 0.205 151 Q C 2.109 178.049 176.000 -0.099 0.000 0.980 151 Q CA 2.061 57.822 55.803 -0.071 0.000 0.862 151 Q CB 0.003 28.715 28.738 -0.043 0.000 0.905 151 Q HN 0.580 nan 8.270 nan 0.000 0.429 152 S N -0.813 114.795 115.700 -0.154 0.000 2.527 152 S HA 0.016 4.486 4.470 -0.000 0.000 0.222 152 S C 1.418 175.894 174.600 -0.205 0.000 0.985 152 S CA 0.110 58.212 58.200 -0.162 0.000 0.921 152 S CB 0.285 63.386 63.200 -0.166 0.000 0.772 152 S HN 0.333 nan 8.310 nan 0.000 0.529 153 Q N 0.282 119.918 119.800 -0.273 0.000 2.319 153 Q HA 0.366 4.706 4.340 -0.000 0.000 0.202 153 Q C 1.521 177.448 176.000 -0.120 0.000 0.896 153 Q CA 0.088 55.744 55.803 -0.245 0.000 0.942 153 Q CB -0.323 28.192 28.738 -0.371 0.000 1.083 153 Q HN 0.598 nan 8.270 nan 0.000 0.510 154 M N 0.050 119.598 119.600 -0.087 0.000 2.101 154 M HA -0.108 4.372 4.480 -0.000 0.000 0.259 154 M C 0.494 176.778 176.300 -0.027 0.000 1.083 154 M CA 1.536 56.814 55.300 -0.036 0.000 1.114 154 M CB 0.063 32.647 32.600 -0.028 0.000 1.281 154 M HN 0.036 nan 8.290 nan 0.000 0.422 155 D N 0.000 120.381 120.400 -0.031 0.000 6.856 155 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 155 D CA 0.000 53.986 54.000 -0.023 0.000 0.868 155 D CB 0.000 40.789 40.800 -0.018 0.000 0.688 155 D HN 0.000 nan 8.370 nan 0.000 0.683