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 1h2i_1_P DATA FIRST_RESID 24 DATA SEQUENCE LCFGQCQYTA EEYQAIQKAL RQRLGPEYIS SRMAGGGQKV CYIEGHRVIN DATA SEQUENCE LANEMFGYNG WAHSITQQNV DFVDLNNGKF YVGVCAFVRV QLKDGSYHED DATA SEQUENCE VGYGVSEGLK SKALSLEKAR KEAVTDGLKR ALRSFGNALG NCILDKDYLR DATA SEQUENCE SLNKLPRQLP LEVDLTKAKR QDLEPSVEEA RYNSCR 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 24 L HA 0.000 nan 4.340 nan 0.000 0.249 24 L C 0.000 176.849 176.870 -0.035 0.000 1.165 24 L CA 0.000 54.819 54.840 -0.036 0.000 0.813 24 L CB 0.000 42.038 42.059 -0.034 0.000 0.961 25 C N -1.918 117.372 119.300 -0.017 0.000 2.644 25 C HA 0.495 4.955 4.460 -0.000 0.000 0.330 25 C C 1.147 176.146 174.990 0.015 0.000 1.606 25 C CA -0.928 58.100 59.018 0.017 0.000 2.115 25 C CB -0.168 27.595 27.740 0.038 0.000 1.990 25 C HN 0.396 nan 8.230 nan 0.000 0.581 26 F N 1.456 121.368 119.950 -0.063 0.000 2.607 26 F HA 0.429 4.956 4.527 -0.000 0.000 0.374 26 F C 1.486 177.253 175.800 -0.054 0.000 1.104 26 F CA 2.070 60.028 58.000 -0.070 0.000 1.296 26 F CB 0.086 39.043 39.000 -0.071 0.000 1.085 26 F HN 1.267 nan 8.300 nan 0.000 0.584 27 G N 4.023 112.408 108.800 -0.692 0.000 2.195 27 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.246 27 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.246 27 G C 0.626 175.397 174.900 -0.215 0.000 0.984 27 G CA 0.430 45.305 45.100 -0.374 0.000 0.633 27 G HN 0.641 nan 8.290 nan 0.000 0.525 28 Q N -0.723 118.958 119.800 -0.198 0.000 2.149 28 Q HA 0.355 4.695 4.340 -0.000 0.000 0.221 28 Q C 0.790 176.701 176.000 -0.149 0.000 0.807 28 Q CA -0.170 55.555 55.803 -0.130 0.000 1.000 28 Q CB 1.043 29.734 28.738 -0.078 0.000 1.157 28 Q HN 0.522 nan 8.270 nan 0.000 0.487 29 C N 1.237 120.401 119.300 -0.226 0.000 2.500 29 C HA 0.344 4.804 4.460 -0.000 0.000 0.367 29 C C 0.267 175.118 174.990 -0.232 0.000 1.283 29 C CA -0.207 58.669 59.018 -0.236 0.000 2.456 29 C CB 0.825 28.365 27.740 -0.333 0.000 2.457 29 C HN 0.400 nan 8.230 nan 0.000 0.632 30 Q N 0.179 119.861 119.800 -0.198 0.000 2.323 30 Q HA 0.387 4.727 4.340 -0.000 0.000 0.271 30 Q C -1.747 174.179 176.000 -0.124 0.000 1.048 30 Q CA -0.439 55.290 55.803 -0.123 0.000 0.792 30 Q CB 1.135 29.841 28.738 -0.053 0.000 1.280 30 Q HN 0.741 nan 8.270 nan 0.000 0.441 31 Y N 1.417 121.721 120.300 0.006 0.000 2.511 31 Y HA 0.027 4.577 4.550 -0.000 0.000 0.332 31 Y C 1.187 177.118 175.900 0.052 0.000 1.177 31 Y CA 0.556 58.686 58.100 0.051 0.000 1.422 31 Y CB 0.885 39.418 38.460 0.121 0.000 1.271 31 Y HN 0.545 nan 8.280 nan 0.000 0.550 32 T N -0.637 114.045 114.554 0.213 0.000 2.860 32 T HA 0.335 4.685 4.350 -0.000 0.000 0.299 32 T C 1.278 176.096 174.700 0.197 0.000 1.045 32 T CA -0.391 61.796 62.100 0.146 0.000 1.071 32 T CB 1.373 70.305 68.868 0.106 0.000 0.985 32 T HN 0.793 nan 8.240 nan 0.000 0.537 33 A N 0.654 123.562 122.820 0.146 0.000 1.917 33 A HA -0.135 4.185 4.320 -0.000 0.000 0.219 33 A C 2.323 180.017 177.584 0.183 0.000 1.182 33 A CA 1.962 54.107 52.037 0.180 0.000 0.633 33 A CB -1.099 17.970 19.000 0.114 0.000 0.819 33 A HN 1.031 nan 8.150 nan 0.000 0.448 34 E N -0.700 119.572 120.200 0.121 0.000 2.031 34 E HA -0.246 4.104 4.350 -0.000 0.000 0.193 34 E C 2.111 178.755 176.600 0.073 0.000 0.994 34 E CA 1.423 57.872 56.400 0.082 0.000 0.800 34 E CB -0.145 29.591 29.700 0.061 0.000 0.752 34 E HN 0.779 nan 8.360 nan 0.000 0.447 35 E N -0.555 119.718 120.200 0.122 0.000 2.077 35 E HA -0.232 4.118 4.350 -0.000 0.000 0.193 35 E C 2.054 178.675 176.600 0.034 0.000 0.989 35 E CA 1.124 57.597 56.400 0.121 0.000 0.800 35 E CB -0.290 29.566 29.700 0.259 0.000 0.746 35 E HN 0.316 nan 8.360 nan 0.000 0.452 36 Y N 1.626 121.938 120.300 0.019 0.000 2.081 36 Y HA -0.326 4.224 4.550 -0.000 0.000 0.280 36 Y C 2.326 178.177 175.900 -0.081 0.000 1.163 36 Y CA 2.471 60.511 58.100 -0.100 0.000 1.135 36 Y CB -0.674 37.774 38.460 -0.020 0.000 0.970 36 Y HN 0.079 nan 8.280 nan 0.000 0.498 37 Q N 0.099 119.665 119.800 -0.390 0.000 2.096 37 Q HA -0.226 4.114 4.340 -0.000 0.000 0.204 37 Q C 2.382 178.179 176.000 -0.338 0.000 0.982 37 Q CA 1.796 57.342 55.803 -0.428 0.000 0.850 37 Q CB -0.432 28.254 28.738 -0.086 0.000 0.901 37 Q HN 0.652 nan 8.270 nan 0.000 0.422 38 A N 0.675 123.370 122.820 -0.208 0.000 1.902 38 A HA -0.176 4.144 4.320 -0.000 0.000 0.217 38 A C 1.974 179.430 177.584 -0.213 0.000 1.181 38 A CA 1.397 53.338 52.037 -0.161 0.000 0.623 38 A CB -0.624 18.320 19.000 -0.093 0.000 0.818 38 A HN 0.464 nan 8.150 nan 0.000 0.443 39 I N -1.076 119.335 120.570 -0.265 0.000 2.252 39 I HA -0.224 3.946 4.170 -0.000 0.000 0.245 39 I C 2.763 178.704 176.117 -0.293 0.000 1.102 39 I CA 1.003 62.135 61.300 -0.280 0.000 1.385 39 I CB -0.323 37.509 38.000 -0.281 0.000 1.064 39 I HN 0.306 nan 8.210 nan 0.000 0.414 40 Q N 1.322 120.866 119.800 -0.427 0.000 2.077 40 Q HA -0.248 4.092 4.340 -0.000 0.000 0.206 40 Q C 2.166 178.036 176.000 -0.216 0.000 0.989 40 Q CA 1.863 57.457 55.803 -0.349 0.000 0.853 40 Q CB -0.150 28.276 28.738 -0.520 0.000 0.907 40 Q HN 0.499 nan 8.270 nan 0.000 0.418 41 K N -0.378 119.892 120.400 -0.217 0.000 2.001 41 K HA -0.051 4.269 4.320 -0.000 0.000 0.208 41 K C 2.092 178.611 176.600 -0.134 0.000 1.048 41 K CA 1.112 57.311 56.287 -0.146 0.000 0.932 41 K CB -0.246 32.179 32.500 -0.126 0.000 0.715 41 K HN 0.159 nan 8.250 nan 0.000 0.437 42 A N 1.532 124.259 122.820 -0.155 0.000 1.948 42 A HA -0.170 4.150 4.320 -0.000 0.000 0.220 42 A C 2.111 179.599 177.584 -0.160 0.000 1.177 42 A CA 1.424 53.369 52.037 -0.153 0.000 0.636 42 A CB -0.793 18.100 19.000 -0.179 0.000 0.815 42 A HN 0.193 nan 8.150 nan 0.000 0.449 43 L N -1.143 119.981 121.223 -0.165 0.000 2.191 43 L HA -0.175 4.165 4.340 -0.000 0.000 0.212 43 L C 2.746 179.549 176.870 -0.112 0.000 1.103 43 L CA 1.058 55.816 54.840 -0.138 0.000 0.769 43 L CB -0.442 41.566 42.059 -0.085 0.000 0.908 43 L HN 0.377 nan 8.230 nan 0.000 0.438 44 R N 0.005 120.444 120.500 -0.102 0.000 2.120 44 R HA -0.086 4.254 4.340 -0.000 0.000 0.234 44 R C 0.604 176.847 176.300 -0.095 0.000 1.123 44 R CA 0.436 56.484 56.100 -0.087 0.000 0.975 44 R CB -0.258 29.999 30.300 -0.071 0.000 0.866 44 R HN 0.505 nan 8.270 nan 0.000 0.446 45 Q N 1.382 121.122 119.800 -0.101 0.000 2.333 45 Q HA -0.004 4.336 4.340 -0.000 0.000 0.299 45 Q C -0.146 175.782 176.000 -0.119 0.000 1.067 45 Q CA 0.512 56.260 55.803 -0.092 0.000 0.943 45 Q CB 0.490 29.174 28.738 -0.091 0.000 1.233 45 Q HN 0.084 nan 8.270 nan 0.000 0.401 46 R N 1.823 122.272 120.500 -0.085 0.000 2.549 46 R HA 0.454 4.794 4.340 -0.000 0.000 0.267 46 R C -0.131 176.136 176.300 -0.054 0.000 1.045 46 R CA -0.598 55.428 56.100 -0.122 0.000 1.115 46 R CB 0.476 30.770 30.300 -0.009 0.000 1.121 46 R HN 0.540 nan 8.270 nan 0.000 0.543 47 L N -0.402 120.786 121.223 -0.058 0.000 2.343 47 L HA 0.549 4.889 4.340 -0.000 0.000 0.275 47 L C 0.891 177.903 176.870 0.237 0.000 1.056 47 L CA -0.997 53.844 54.840 0.003 0.000 0.804 47 L CB 0.827 42.706 42.059 -0.299 0.000 1.203 47 L HN 0.595 nan 8.230 nan 0.000 0.440 48 G N 1.108 110.072 108.800 0.273 0.000 2.684 48 G HA2 0.265 4.225 3.960 -0.000 0.000 0.255 48 G HA3 0.265 4.225 3.960 -0.000 0.000 0.255 48 G C -1.805 173.212 174.900 0.196 0.000 1.219 48 G CA -0.919 44.308 45.100 0.212 0.000 0.901 48 G HN 0.581 nan 8.290 nan 0.000 0.548 49 P HA -0.079 nan 4.420 nan 0.000 0.219 49 P C 1.592 178.887 177.300 -0.007 0.000 1.146 49 P CA 1.118 64.228 63.100 0.017 0.000 0.808 49 P CB 0.183 31.870 31.700 -0.022 0.000 0.779 50 E N -1.484 118.688 120.200 -0.047 0.000 2.472 50 E HA -0.168 4.182 4.350 -0.000 0.000 0.200 50 E C 0.959 177.378 176.600 -0.302 0.000 1.046 50 E CA 1.130 57.419 56.400 -0.184 0.000 0.871 50 E CB -0.938 28.605 29.700 -0.263 0.000 0.806 50 E HN 0.427 nan 8.360 nan 0.000 0.533 51 Y N 0.530 120.809 120.300 -0.036 0.000 2.522 51 Y HA 0.170 4.720 4.550 -0.000 0.000 0.277 51 Y C 1.128 176.973 175.900 -0.092 0.000 1.104 51 Y CA -0.426 57.639 58.100 -0.057 0.000 1.260 51 Y CB 0.594 39.031 38.460 -0.038 0.000 1.151 51 Y HN -0.087 nan 8.280 nan 0.000 0.539 52 I N 1.598 122.212 120.570 0.073 0.000 2.416 52 I HA 0.158 4.328 4.170 -0.000 0.000 0.288 52 I C 0.473 176.498 176.117 -0.153 0.000 1.051 52 I CA -0.255 61.024 61.300 -0.034 0.000 1.375 52 I CB 0.210 38.218 38.000 0.014 0.000 1.407 52 I HN 0.029 nan 8.210 nan 0.000 0.516 53 S N 4.377 119.871 115.700 -0.343 0.000 2.709 53 S HA 0.917 5.387 4.470 -0.000 0.000 0.302 53 S C -0.310 174.025 174.600 -0.443 0.000 1.127 53 S CA -0.671 57.288 58.200 -0.401 0.000 0.905 53 S CB 2.277 65.185 63.200 -0.486 0.000 1.151 53 S HN 0.702 nan 8.310 nan 0.000 0.510 54 S N -0.414 115.173 115.700 -0.188 0.000 2.607 54 S HA 0.880 5.350 4.470 -0.000 0.000 0.273 54 S C -0.969 173.766 174.600 0.225 0.000 1.148 54 S CA -1.217 57.019 58.200 0.060 0.000 0.833 54 S CB 1.677 64.898 63.200 0.035 0.000 1.130 54 S HN 1.240 nan 8.310 nan 0.000 0.470 55 R N -0.265 120.388 120.500 0.255 0.000 2.817 55 R HA 0.686 5.026 4.340 -0.000 0.000 0.268 55 R C -1.312 175.052 176.300 0.107 0.000 1.027 55 R CA -1.107 55.100 56.100 0.179 0.000 0.928 55 R CB 0.861 31.262 30.300 0.168 0.000 1.228 55 R HN 0.484 nan 8.270 nan 0.000 0.469 56 M N 1.896 121.540 119.600 0.074 0.000 2.108 56 M HA 0.393 4.873 4.480 -0.000 0.000 0.354 56 M C -0.141 176.187 176.300 0.046 0.000 1.229 56 M CA -0.681 54.651 55.300 0.054 0.000 1.081 56 M CB 1.067 33.693 32.600 0.043 0.000 1.606 56 M HN 0.889 nan 8.290 nan 0.000 0.467 57 A N 2.967 125.813 122.820 0.042 0.000 2.313 57 A HA 0.577 4.897 4.320 -0.000 0.000 0.261 57 A C 1.348 178.951 177.584 0.032 0.000 1.090 57 A CA 0.130 52.189 52.037 0.035 0.000 0.807 57 A CB -0.082 18.938 19.000 0.033 0.000 1.055 57 A HN 0.989 nan 8.150 nan 0.000 0.492 58 G N 0.454 109.273 108.800 0.031 0.000 2.450 58 G HA2 -0.029 3.931 3.960 -0.000 0.000 0.220 58 G HA3 -0.029 3.931 3.960 -0.000 0.000 0.220 58 G C 1.149 176.064 174.900 0.025 0.000 1.130 58 G CA 1.099 46.218 45.100 0.031 0.000 0.760 58 G HN 1.317 nan 8.290 nan 0.000 0.557 59 G N 0.025 108.839 108.800 0.022 0.000 3.186 59 G HA2 0.380 4.340 3.960 -0.000 0.000 0.214 59 G HA3 0.380 4.340 3.960 -0.000 0.000 0.214 59 G C 1.188 176.099 174.900 0.019 0.000 1.222 59 G CA 0.434 45.544 45.100 0.018 0.000 0.921 59 G HN 1.314 nan 8.290 nan 0.000 0.504 60 G N -0.113 108.700 108.800 0.022 0.000 2.305 60 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.287 60 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.287 60 G C 0.119 175.032 174.900 0.022 0.000 1.036 60 G CA 0.559 45.672 45.100 0.021 0.000 0.887 60 G HN 1.063 nan 8.290 nan 0.000 0.505 61 Q N -1.152 118.663 119.800 0.025 0.000 2.347 61 Q HA 0.661 5.001 4.340 -0.000 0.000 0.271 61 Q C -0.119 175.903 176.000 0.035 0.000 1.064 61 Q CA -1.244 54.575 55.803 0.026 0.000 0.800 61 Q CB 2.093 30.845 28.738 0.023 0.000 1.304 61 Q HN 0.177 nan 8.270 nan 0.000 0.438 62 K N 1.626 122.047 120.400 0.035 0.000 2.489 62 K HA 0.200 4.520 4.320 -0.000 0.000 0.278 62 K C -1.150 175.486 176.600 0.059 0.000 1.000 62 K CA -0.029 56.286 56.287 0.046 0.000 1.012 62 K CB 0.615 33.135 32.500 0.033 0.000 0.903 62 K HN 0.537 nan 8.250 nan 0.000 0.485 63 V N 5.198 125.166 119.914 0.090 0.000 2.482 63 V HA 0.186 4.306 4.120 -0.000 0.000 0.295 63 V C -0.351 175.852 176.094 0.182 0.000 1.026 63 V CA -1.003 61.367 62.300 0.117 0.000 0.856 63 V CB 1.418 33.307 31.823 0.111 0.000 1.001 63 V HN 0.911 nan 8.190 nan 0.000 0.424 64 C N 5.393 124.783 119.300 0.149 0.000 2.398 64 C HA 0.870 5.330 4.460 -0.000 0.000 0.364 64 C C -0.218 174.914 174.990 0.238 0.000 1.219 64 C CA -0.504 58.595 59.018 0.134 0.000 2.312 64 C CB 0.049 27.833 27.740 0.073 0.000 2.428 64 C HN 0.950 nan 8.230 nan 0.000 0.564 65 Y N -0.610 119.717 120.300 0.046 0.000 2.713 65 Y HA 0.766 5.316 4.550 -0.000 0.000 0.335 65 Y C -1.460 174.462 175.900 0.037 0.000 1.222 65 Y CA -1.519 56.603 58.100 0.037 0.000 1.061 65 Y CB 0.384 38.861 38.460 0.029 0.000 1.314 65 Y HN 0.494 nan 8.280 nan 0.000 0.453 66 I N 2.147 122.792 120.570 0.125 0.000 2.441 66 I HA 0.339 4.509 4.170 -0.000 0.000 0.295 66 I C -0.553 175.652 176.117 0.147 0.000 0.994 66 I CA -0.905 60.409 61.300 0.023 0.000 1.144 66 I CB 1.857 39.873 38.000 0.026 0.000 1.314 66 I HN 0.606 nan 8.210 nan 0.000 0.445 67 E N 3.486 123.700 120.200 0.024 0.000 2.338 67 E HA 0.111 4.461 4.350 -0.000 0.000 0.272 67 E C 1.088 177.656 176.600 -0.053 0.000 1.029 67 E CA -0.006 56.433 56.400 0.065 0.000 0.872 67 E CB 1.268 30.950 29.700 -0.029 0.000 1.015 67 E HN 0.865 nan 8.360 nan 0.000 0.417 68 G N 3.398 112.233 108.800 0.058 0.000 2.556 68 G HA2 -0.372 3.588 3.960 -0.000 0.000 0.220 68 G HA3 -0.372 3.588 3.960 -0.000 0.000 0.220 68 G C 1.278 176.203 174.900 0.041 0.000 1.156 68 G CA 1.521 46.654 45.100 0.056 0.000 0.766 68 G HN 0.851 nan 8.290 nan 0.000 0.583 69 H N 0.213 119.338 119.070 0.091 0.000 2.456 69 H HA 0.077 4.633 4.556 -0.000 0.000 0.296 69 H C 2.351 177.734 175.328 0.091 0.000 1.079 69 H CA 1.140 57.241 56.048 0.088 0.000 1.322 69 H CB -0.278 29.530 29.762 0.076 0.000 1.388 69 H HN 0.304 nan 8.280 nan 0.000 0.538 70 R N 0.728 121.003 120.500 -0.375 0.000 2.073 70 R HA -0.006 4.334 4.340 -0.000 0.000 0.229 70 R C 2.675 178.975 176.300 -0.001 0.000 1.120 70 R CA 1.059 57.090 56.100 -0.115 0.000 0.967 70 R CB -0.330 29.915 30.300 -0.093 0.000 0.862 70 R HN 0.220 nan 8.270 nan 0.000 0.436 71 V N 1.858 121.746 119.914 -0.044 0.000 2.332 71 V HA -0.239 3.881 4.120 -0.000 0.000 0.248 71 V C 2.419 178.463 176.094 -0.084 0.000 1.055 71 V CA 1.671 63.929 62.300 -0.069 0.000 1.038 71 V CB -0.442 31.344 31.823 -0.062 0.000 0.651 71 V HN 0.227 nan 8.190 nan 0.000 0.450 72 I N 0.438 121.009 120.570 0.002 0.000 2.208 72 I HA -0.243 3.927 4.170 -0.000 0.000 0.245 72 I C 2.352 178.532 176.117 0.105 0.000 1.097 72 I CA 1.526 62.879 61.300 0.088 0.000 1.363 72 I CB -0.433 37.701 38.000 0.223 0.000 1.051 72 I HN 0.368 nan 8.210 nan 0.000 0.413 73 N N 0.582 119.345 118.700 0.105 0.000 2.270 73 N HA -0.058 4.682 4.740 -0.000 0.000 0.181 73 N C 1.941 177.479 175.510 0.046 0.000 1.016 73 N CA 0.981 54.099 53.050 0.114 0.000 0.870 73 N CB -0.241 38.326 38.487 0.134 0.000 0.979 73 N HN 0.299 nan 8.380 nan 0.000 0.431 74 L N 0.687 121.902 121.223 -0.014 0.000 2.012 74 L HA -0.168 4.172 4.340 -0.000 0.000 0.210 74 L C 2.360 179.109 176.870 -0.201 0.000 1.073 74 L CA 1.327 56.103 54.840 -0.107 0.000 0.748 74 L CB -0.453 41.501 42.059 -0.175 0.000 0.891 74 L HN 0.117 nan 8.230 nan 0.000 0.431 75 A N 0.026 122.683 122.820 -0.272 0.000 1.858 75 A HA -0.228 4.092 4.320 -0.000 0.000 0.216 75 A C 2.048 179.524 177.584 -0.180 0.000 1.190 75 A CA 1.964 53.719 52.037 -0.470 0.000 0.617 75 A CB -0.656 17.608 19.000 -1.228 0.000 0.827 75 A HN 0.450 nan 8.150 nan 0.000 0.443 76 N N -0.007 118.770 118.700 0.127 0.000 2.149 76 N HA -0.134 4.606 4.740 -0.000 0.000 0.188 76 N C 1.558 177.195 175.510 0.213 0.000 1.019 76 N CA 1.448 54.736 53.050 0.397 0.000 0.857 76 N CB -0.299 38.431 38.487 0.405 0.000 0.997 76 N HN 0.489 nan 8.380 nan 0.000 0.426 77 E N 0.289 120.532 120.200 0.072 0.000 2.158 77 E HA -0.072 4.277 4.350 -0.000 0.000 0.191 77 E C 1.854 178.402 176.600 -0.086 0.000 0.982 77 E CA 0.393 56.805 56.400 0.020 0.000 0.823 77 E CB -0.189 29.513 29.700 0.003 0.000 0.766 77 E HN 0.262 nan 8.360 nan 0.000 0.468 78 M N -0.429 119.013 119.600 -0.263 0.000 2.156 78 M HA -0.051 4.429 4.480 -0.000 0.000 0.264 78 M C 1.120 177.093 176.300 -0.545 0.000 1.067 78 M CA 1.508 56.471 55.300 -0.562 0.000 1.131 78 M CB -0.066 31.916 32.600 -1.029 0.000 1.368 78 M HN -0.003 nan 8.290 nan 0.000 0.416 79 F N -0.463 119.498 119.950 0.020 0.000 2.724 79 F HA 0.580 5.107 4.527 -0.000 0.000 0.306 79 F C 1.148 177.056 175.800 0.180 0.000 1.100 79 F CA 0.113 58.184 58.000 0.118 0.000 1.255 79 F CB -0.313 38.783 39.000 0.161 0.000 1.072 79 F HN 0.206 nan 8.300 nan 0.000 0.589 80 G N 0.381 109.387 108.800 0.342 0.000 2.712 80 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.686 80 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.686 80 G C 0.170 175.262 174.900 0.319 0.000 1.181 80 G CA -0.416 44.837 45.100 0.255 0.000 0.762 80 G HN 0.371 nan 8.290 nan 0.000 0.641 81 Y N -0.290 120.156 120.300 0.242 0.000 2.315 81 Y HA -0.116 4.434 4.550 -0.000 0.000 0.288 81 Y C 1.862 177.810 175.900 0.081 0.000 1.154 81 Y CA 1.965 60.177 58.100 0.187 0.000 1.229 81 Y CB -0.285 38.241 38.460 0.110 0.000 0.980 81 Y HN 0.697 nan 8.280 nan 0.000 0.540 82 N N -0.477 117.860 118.700 -0.605 0.000 2.238 82 N HA 0.243 4.983 4.740 -0.000 0.000 0.222 82 N C 1.400 176.922 175.510 0.020 0.000 1.133 82 N CA 0.239 53.052 53.050 -0.395 0.000 0.854 82 N CB 0.247 38.340 38.487 -0.657 0.000 1.041 82 N HN 0.339 nan 8.380 nan 0.000 0.510 83 G N 0.121 109.028 108.800 0.178 0.000 3.020 83 G HA2 0.073 4.033 3.960 -0.000 0.000 0.217 83 G HA3 0.073 4.033 3.960 -0.000 0.000 0.217 83 G C -0.190 174.975 174.900 0.442 0.000 1.144 83 G CA -0.374 44.925 45.100 0.331 0.000 0.760 83 G HN 0.499 nan 8.290 nan 0.000 0.548 84 W N -1.216 120.226 121.300 0.236 0.000 3.083 84 W HA 0.803 5.463 4.660 -0.000 0.000 0.333 84 W C -1.154 175.453 176.519 0.147 0.000 1.217 84 W CA -1.634 55.797 57.345 0.144 0.000 1.170 84 W CB 1.060 30.479 29.460 -0.069 0.000 1.437 84 W HN 0.188 nan 8.180 nan 0.000 0.557 85 A N 2.244 125.122 122.820 0.098 0.000 2.602 85 A HA 0.850 5.170 4.320 -0.000 0.000 0.290 85 A C -1.469 176.231 177.584 0.194 0.000 1.114 85 A CA -0.649 51.246 52.037 -0.235 0.000 0.683 85 A CB 2.047 20.764 19.000 -0.472 0.000 1.281 85 A HN 1.304 nan 8.150 nan 0.000 0.416 86 H N -0.742 118.290 119.070 -0.064 0.000 3.079 86 H HA 0.784 5.340 4.556 -0.000 0.000 0.356 86 H C -1.286 174.060 175.328 0.030 0.000 1.221 86 H CA -0.023 56.084 56.048 0.099 0.000 1.185 86 H CB 1.206 31.114 29.762 0.244 0.000 1.882 86 H HN 1.196 nan 8.280 nan 0.000 0.543 87 S N 2.212 117.920 115.700 0.014 0.000 2.632 87 S HA 0.630 5.100 4.470 -0.000 0.000 0.289 87 S C -0.513 174.121 174.600 0.056 0.000 1.115 87 S CA -1.008 57.150 58.200 -0.069 0.000 0.889 87 S CB 1.679 64.851 63.200 -0.045 0.000 1.116 87 S HN 0.541 nan 8.310 nan 0.000 0.486 88 I N 2.863 123.451 120.570 0.031 0.000 2.287 88 I HA 0.191 4.361 4.170 -0.000 0.000 0.290 88 I C 1.680 177.845 176.117 0.081 0.000 1.069 88 I CA -0.447 60.905 61.300 0.085 0.000 1.237 88 I CB 1.175 39.212 38.000 0.063 0.000 1.418 88 I HN 1.021 nan 8.210 nan 0.000 0.481 89 T N 2.030 116.656 114.554 0.120 0.000 2.867 89 T HA -0.110 4.240 4.350 -0.000 0.000 0.268 89 T C 0.698 175.446 174.700 0.080 0.000 1.057 89 T CA 0.894 63.044 62.100 0.083 0.000 1.136 89 T CB 0.124 69.043 68.868 0.084 0.000 0.874 89 T HN 0.617 nan 8.240 nan 0.000 0.466 90 Q N -0.435 119.463 119.800 0.164 0.000 2.594 90 Q HA 0.360 4.700 4.340 -0.000 0.000 0.278 90 Q C -2.306 173.835 176.000 0.235 0.000 0.961 90 Q CA -0.712 55.185 55.803 0.155 0.000 0.844 90 Q CB 1.964 30.751 28.738 0.082 0.000 1.475 90 Q HN 0.410 nan 8.270 nan 0.000 0.389 91 Q N 2.606 122.490 119.800 0.140 0.000 2.285 91 Q HA 0.452 4.792 4.340 -0.000 0.000 0.269 91 Q C -1.868 174.176 176.000 0.074 0.000 1.030 91 Q CA -0.504 55.359 55.803 0.099 0.000 0.788 91 Q CB 1.647 30.402 28.738 0.029 0.000 1.266 91 Q HN 0.602 nan 8.270 nan 0.000 0.438 92 N N 3.227 121.974 118.700 0.078 0.000 2.296 92 N HA 0.301 5.041 4.740 -0.000 0.000 0.294 92 N C -1.456 174.046 175.510 -0.012 0.000 1.033 92 N CA -0.265 52.819 53.050 0.056 0.000 0.839 92 N CB 2.108 40.670 38.487 0.125 0.000 1.395 92 N HN 0.384 nan 8.380 nan 0.000 0.479 93 V N 3.939 123.835 119.914 -0.030 0.000 2.405 93 V HA 0.067 4.187 4.120 -0.000 0.000 0.264 93 V C 0.941 177.018 176.094 -0.028 0.000 1.048 93 V CA -0.185 62.065 62.300 -0.083 0.000 0.966 93 V CB 1.019 32.795 31.823 -0.078 0.000 1.015 93 V HN 0.652 nan 8.190 nan 0.000 0.477 94 D N 4.177 124.548 120.400 -0.048 0.000 2.149 94 D HA 0.036 4.676 4.640 -0.000 0.000 0.201 94 D C 0.168 176.610 176.300 0.237 0.000 0.972 94 D CA 1.687 55.762 54.000 0.125 0.000 0.835 94 D CB 0.190 41.151 40.800 0.269 0.000 0.966 94 D HN 0.597 nan 8.370 nan 0.000 0.476 95 F N -2.986 117.019 119.950 0.091 0.000 2.746 95 F HA 0.465 4.992 4.527 -0.000 0.000 0.311 95 F C -1.757 174.103 175.800 0.100 0.000 1.135 95 F CA -1.354 56.703 58.000 0.094 0.000 0.954 95 F CB 1.075 40.141 39.000 0.110 0.000 1.276 95 F HN -0.377 nan 8.300 nan 0.000 0.440 96 V N 2.518 122.622 119.914 0.316 0.000 2.385 96 V HA 0.393 4.513 4.120 -0.000 0.000 0.277 96 V C -1.388 174.949 176.094 0.405 0.000 1.012 96 V CA -0.417 62.044 62.300 0.267 0.000 0.832 96 V CB 1.157 33.049 31.823 0.115 0.000 1.028 96 V HN 0.742 nan 8.190 nan 0.000 0.436 97 D N 3.594 124.317 120.400 0.538 0.000 2.192 97 D HA 0.548 5.188 4.640 -0.000 0.000 0.246 97 D C -0.536 176.017 176.300 0.422 0.000 1.042 97 D CA -0.301 53.951 54.000 0.419 0.000 0.847 97 D CB 2.854 43.856 40.800 0.336 0.000 1.186 97 D HN 0.400 nan 8.370 nan 0.000 0.461 98 L N 2.244 123.598 121.223 0.219 0.000 2.295 98 L HA 0.374 4.714 4.340 -0.000 0.000 0.281 98 L C -0.101 176.776 176.870 0.011 0.000 1.018 98 L CA 0.023 54.830 54.840 -0.054 0.000 0.841 98 L CB 0.420 42.381 42.059 -0.164 0.000 1.218 98 L HN 0.280 nan 8.230 nan 0.000 0.424 99 N N 3.296 122.047 118.700 0.086 0.000 2.184 99 N HA 0.228 4.968 4.740 -0.000 0.000 0.206 99 N C -0.361 175.152 175.510 0.005 0.000 1.151 99 N CA -0.037 53.026 53.050 0.021 0.000 0.878 99 N CB 0.381 38.811 38.487 -0.095 0.000 1.014 99 N HN 0.722 nan 8.380 nan 0.000 0.512 100 N N -1.265 117.431 118.700 -0.006 0.000 2.451 100 N HA 0.021 4.761 4.740 -0.000 0.000 0.233 100 N C 0.544 176.009 175.510 -0.075 0.000 1.718 100 N CA -0.171 52.868 53.050 -0.018 0.000 1.506 100 N CB -0.003 38.499 38.487 0.026 0.000 1.111 100 N HN -0.032 nan 8.380 nan 0.000 1.023 101 G N 0.282 109.031 108.800 -0.084 0.000 3.441 101 G HA2 0.308 4.268 3.960 -0.000 0.000 0.263 101 G HA3 0.308 4.268 3.960 -0.000 0.000 0.263 101 G C -0.156 174.609 174.900 -0.226 0.000 1.014 101 G CA -0.037 44.981 45.100 -0.136 0.000 0.833 101 G HN 0.100 nan 8.290 nan 0.000 0.514 102 K N 0.092 120.363 120.400 -0.215 0.000 2.208 102 K HA 0.636 4.956 4.320 -0.000 0.000 0.247 102 K C -1.389 174.952 176.600 -0.432 0.000 0.953 102 K CA -0.740 55.395 56.287 -0.253 0.000 0.837 102 K CB 1.996 34.428 32.500 -0.112 0.000 1.131 102 K HN 0.015 nan 8.250 nan 0.000 0.431 103 F N 1.158 120.972 119.950 -0.226 0.000 2.450 103 F HA 0.361 4.887 4.527 -0.000 0.000 0.332 103 F C -0.486 174.985 175.800 -0.548 0.000 1.093 103 F CA -0.622 57.260 58.000 -0.197 0.000 1.003 103 F CB 0.958 39.907 39.000 -0.086 0.000 1.151 103 F HN 0.321 nan 8.300 nan 0.000 0.474 104 Y N 1.844 122.347 120.300 0.338 0.000 2.326 104 Y HA 0.620 5.170 4.550 -0.000 0.000 0.331 104 Y C -0.702 175.431 175.900 0.388 0.000 0.962 104 Y CA -1.115 57.188 58.100 0.338 0.000 1.167 104 Y CB 1.604 40.261 38.460 0.328 0.000 1.148 104 Y HN 0.201 nan 8.280 nan 0.000 0.463 105 V N 2.345 122.365 119.914 0.178 0.000 2.588 105 V HA 0.860 4.980 4.120 -0.000 0.000 0.304 105 V C 0.028 175.845 176.094 -0.462 0.000 1.042 105 V CA -0.911 61.255 62.300 -0.223 0.000 0.877 105 V CB 2.055 33.784 31.823 -0.157 0.000 0.996 105 V HN 0.885 nan 8.190 nan 0.000 0.425 106 G N 2.733 110.876 108.800 -1.096 0.000 2.626 106 G HA2 0.663 4.623 3.960 -0.000 0.000 0.304 106 G HA3 0.663 4.623 3.960 -0.000 0.000 0.304 106 G C -1.419 173.109 174.900 -0.620 0.000 1.385 106 G CA -0.477 44.235 45.100 -0.645 0.000 0.957 106 G HN 0.554 nan 8.290 nan 0.000 0.504 107 V N 1.537 120.964 119.914 -0.811 0.000 2.709 107 V HA 0.587 4.707 4.120 -0.000 0.000 0.308 107 V C 0.176 175.705 176.094 -0.941 0.000 1.062 107 V CA -0.855 61.047 62.300 -0.663 0.000 0.901 107 V CB 1.688 33.271 31.823 -0.399 0.000 1.003 107 V HN 1.157 nan 8.190 nan 0.000 0.425 108 C N 2.486 121.496 119.300 -0.483 0.000 2.529 108 C HA 1.033 5.493 4.460 -0.000 0.000 0.329 108 C C 0.028 174.895 174.990 -0.205 0.000 1.194 108 C CA -0.635 58.184 59.018 -0.331 0.000 1.779 108 C CB 0.719 28.430 27.740 -0.049 0.000 2.322 108 C HN 1.289 nan 8.230 nan 0.000 0.500 109 A N 1.715 124.369 122.820 -0.277 0.000 2.422 109 A HA 0.845 5.165 4.320 -0.000 0.000 0.302 109 A C -1.370 176.003 177.584 -0.351 0.000 1.041 109 A CA -0.332 51.610 52.037 -0.159 0.000 0.708 109 A CB 0.771 19.725 19.000 -0.076 0.000 1.257 109 A HN 0.794 nan 8.150 nan 0.000 0.414 110 F N 1.700 121.679 119.950 0.048 0.000 2.388 110 F HA 0.532 5.059 4.527 -0.000 0.000 0.358 110 F C 0.043 175.891 175.800 0.080 0.000 1.122 110 F CA -0.552 57.487 58.000 0.065 0.000 1.056 110 F CB 2.085 41.118 39.000 0.056 0.000 1.155 110 F HN 0.260 nan 8.300 nan 0.000 0.461 111 V N 4.450 124.474 119.914 0.184 0.000 2.448 111 V HA 0.491 4.611 4.120 -0.000 0.000 0.295 111 V C -0.210 176.020 176.094 0.228 0.000 1.025 111 V CA -0.964 61.458 62.300 0.204 0.000 0.859 111 V CB 1.792 33.730 31.823 0.192 0.000 0.988 111 V HN 0.652 nan 8.190 nan 0.000 0.431 112 R N 3.065 123.704 120.500 0.231 0.000 2.295 112 R HA 0.714 5.054 4.340 -0.000 0.000 0.324 112 R C -1.193 175.288 176.300 0.301 0.000 0.968 112 R CA -0.335 55.907 56.100 0.237 0.000 0.837 112 R CB 1.838 32.234 30.300 0.160 0.000 1.133 112 R HN 0.586 nan 8.270 nan 0.000 0.450 113 V N 4.215 124.346 119.914 0.362 0.000 2.581 113 V HA 0.447 4.567 4.120 -0.000 0.000 0.303 113 V C -1.066 175.307 176.094 0.464 0.000 1.041 113 V CA -0.360 62.216 62.300 0.460 0.000 0.907 113 V CB 1.802 33.941 31.823 0.526 0.000 0.994 113 V HN 0.893 nan 8.190 nan 0.000 0.442 114 Q N 4.027 124.100 119.800 0.455 0.000 2.397 114 Q HA 0.534 4.874 4.340 -0.000 0.000 0.275 114 Q C -1.990 174.244 176.000 0.390 0.000 1.090 114 Q CA -0.852 55.205 55.803 0.423 0.000 0.809 114 Q CB 2.215 31.189 28.738 0.392 0.000 1.362 114 Q HN 0.710 nan 8.270 nan 0.000 0.431 115 L N 2.538 123.861 121.223 0.167 0.000 2.400 115 L HA 0.302 4.642 4.340 -0.000 0.000 0.264 115 L C 1.294 177.906 176.870 -0.432 0.000 1.061 115 L CA 0.203 55.014 54.840 -0.050 0.000 0.799 115 L CB 0.981 42.975 42.059 -0.108 0.000 1.240 115 L HN 0.781 nan 8.230 nan 0.000 0.461 116 K N -0.930 119.098 120.400 -0.619 0.000 2.360 116 K HA -0.177 4.143 4.320 -0.000 0.000 0.201 116 K C 0.816 176.979 176.600 -0.727 0.000 1.046 116 K CA 1.381 56.981 56.287 -1.144 0.000 0.945 116 K CB -0.048 32.105 32.500 -0.578 0.000 0.750 116 K HN 0.475 nan 8.250 nan 0.000 0.464 117 D N 0.505 120.636 120.400 -0.448 0.000 2.117 117 D HA -0.097 4.543 4.640 -0.000 0.000 0.197 117 D C 1.421 177.632 176.300 -0.148 0.000 0.987 117 D CA 2.213 56.078 54.000 -0.225 0.000 0.829 117 D CB 0.017 40.853 40.800 0.060 0.000 0.961 117 D HN 0.516 nan 8.370 nan 0.000 0.460 118 G N -0.923 107.796 108.800 -0.135 0.000 2.231 118 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.206 118 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.206 118 G C 0.352 175.340 174.900 0.147 0.000 0.996 118 G CA 0.485 45.579 45.100 -0.010 0.000 0.645 118 G HN 0.608 nan 8.290 nan 0.000 0.498 119 S N 0.337 116.093 115.700 0.094 0.000 2.579 119 S HA 0.685 5.155 4.470 -0.000 0.000 0.275 119 S C -0.177 174.493 174.600 0.117 0.000 1.345 119 S CA 0.589 58.813 58.200 0.041 0.000 1.031 119 S CB 1.119 64.343 63.200 0.039 0.000 0.892 119 S HN 1.838 nan 8.310 nan 0.000 0.529 120 Y N -2.200 118.026 120.300 -0.122 0.000 2.689 120 Y HA 0.750 5.300 4.550 -0.000 0.000 0.333 120 Y C -1.161 174.454 175.900 -0.474 0.000 1.208 120 Y CA -1.401 56.629 58.100 -0.116 0.000 1.055 120 Y CB 0.834 39.296 38.460 0.003 0.000 1.304 120 Y HN 0.841 nan 8.280 nan 0.000 0.455 121 H N -0.138 119.021 119.070 0.149 0.000 3.029 121 H HA 0.493 5.049 4.556 -0.000 0.000 0.358 121 H C -1.707 173.708 175.328 0.146 0.000 1.129 121 H CA -0.945 55.107 56.048 0.006 0.000 1.230 121 H CB 2.554 32.143 29.762 -0.287 0.000 1.827 121 H HN 0.789 nan 8.280 nan 0.000 0.530 122 E N 2.283 122.649 120.200 0.278 0.000 2.266 122 E HA 0.340 4.690 4.350 -0.000 0.000 0.268 122 E C -1.480 175.228 176.600 0.180 0.000 0.879 122 E CA -0.687 55.854 56.400 0.235 0.000 0.762 122 E CB 2.119 31.965 29.700 0.243 0.000 1.199 122 E HN 0.541 nan 8.360 nan 0.000 0.422 123 D N 1.383 121.875 120.400 0.154 0.000 2.664 123 D HA 0.362 5.002 4.640 -0.000 0.000 0.292 123 D C -1.249 175.062 176.300 0.019 0.000 1.214 123 D CA -0.385 53.671 54.000 0.094 0.000 0.932 123 D CB 2.220 43.046 40.800 0.042 0.000 1.420 123 D HN 0.249 nan 8.370 nan 0.000 0.471 124 V N -0.618 119.245 119.914 -0.085 0.000 2.612 124 V HA 0.948 5.068 4.120 -0.000 0.000 0.301 124 V C 0.678 176.673 176.094 -0.165 0.000 1.046 124 V CA -0.664 61.439 62.300 -0.328 0.000 0.946 124 V CB 1.328 32.936 31.823 -0.359 0.000 1.003 124 V HN 0.573 nan 8.190 nan 0.000 0.459 125 G N 0.990 109.676 108.800 -0.189 0.000 2.498 125 G HA2 0.645 4.605 3.960 -0.000 0.000 0.312 125 G HA3 0.645 4.605 3.960 -0.000 0.000 0.312 125 G C -2.205 172.675 174.900 -0.033 0.000 1.230 125 G CA -0.642 44.416 45.100 -0.070 0.000 0.968 125 G HN 0.634 nan 8.290 nan 0.000 0.481 126 Y N -0.375 119.867 120.300 -0.097 0.000 2.499 126 Y HA 0.648 5.198 4.550 -0.000 0.000 0.347 126 Y C 0.300 176.160 175.900 -0.066 0.000 0.987 126 Y CA -0.527 57.524 58.100 -0.082 0.000 1.044 126 Y CB 2.648 41.075 38.460 -0.055 0.000 1.245 126 Y HN 0.779 nan 8.280 nan 0.000 0.461 127 G N 2.913 111.462 108.800 -0.419 0.000 2.590 127 G HA2 0.598 4.558 3.960 -0.000 0.000 0.310 127 G HA3 0.598 4.558 3.960 -0.000 0.000 0.310 127 G C -2.108 172.694 174.900 -0.163 0.000 1.347 127 G CA -0.634 44.340 45.100 -0.211 0.000 0.963 127 G HN 0.530 nan 8.290 nan 0.000 0.494 128 V N 0.699 120.606 119.914 -0.010 0.000 2.735 128 V HA 0.811 4.931 4.120 -0.000 0.000 0.310 128 V C -0.133 175.965 176.094 0.008 0.000 1.061 128 V CA -0.889 61.438 62.300 0.044 0.000 0.913 128 V CB 2.059 33.972 31.823 0.150 0.000 1.005 128 V HN 0.780 nan 8.190 nan 0.000 0.428 129 S N 3.031 118.735 115.700 0.007 0.000 2.776 129 S HA 0.533 5.003 4.470 -0.000 0.000 0.284 129 S C -1.101 173.490 174.600 -0.015 0.000 1.160 129 S CA -0.547 57.644 58.200 -0.015 0.000 1.051 129 S CB 0.856 64.026 63.200 -0.050 0.000 1.037 129 S HN 0.823 nan 8.310 nan 0.000 0.485 130 E N 2.170 122.355 120.200 -0.024 0.000 2.224 130 E HA 0.581 4.931 4.350 -0.000 0.000 0.265 130 E C 0.621 177.092 176.600 -0.216 0.000 0.878 130 E CA -0.521 55.801 56.400 -0.129 0.000 0.759 130 E CB 1.645 31.459 29.700 0.190 0.000 1.164 130 E HN 0.939 nan 8.360 nan 0.000 0.414 131 G N 2.643 111.128 108.800 -0.524 0.000 2.232 131 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.226 131 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.226 131 G C 0.265 175.090 174.900 -0.126 0.000 0.996 131 G CA -0.435 44.520 45.100 -0.242 0.000 0.626 131 G HN 0.389 nan 8.290 nan 0.000 0.509 132 L N 0.337 121.508 121.223 -0.087 0.000 2.464 132 L HA 0.375 4.715 4.340 -0.000 0.000 0.264 132 L C 1.706 178.626 176.870 0.082 0.000 1.199 132 L CA -0.078 54.764 54.840 0.004 0.000 0.818 132 L CB 0.509 42.577 42.059 0.014 0.000 1.102 132 L HN 0.038 nan 8.230 nan 0.000 0.473 133 K N -0.031 120.432 120.400 0.104 0.000 2.361 133 K HA 0.065 4.385 4.320 -0.000 0.000 0.194 133 K C 0.472 177.259 176.600 0.312 0.000 1.032 133 K CA 0.048 56.433 56.287 0.163 0.000 1.048 133 K CB 0.634 33.179 32.500 0.075 0.000 0.842 133 K HN 0.460 nan 8.250 nan 0.000 0.526 134 S N 1.527 117.340 115.700 0.187 0.000 2.452 134 S HA 0.126 4.596 4.470 -0.000 0.000 0.284 134 S C 0.881 175.410 174.600 -0.118 0.000 1.171 134 S CA -0.432 57.810 58.200 0.069 0.000 1.064 134 S CB 1.254 64.457 63.200 0.006 0.000 0.967 134 S HN 0.148 nan 8.310 nan 0.000 0.484 135 K N 4.179 124.314 120.400 -0.443 0.000 2.025 135 K HA -0.064 4.256 4.320 -0.000 0.000 0.207 135 K C 2.106 178.455 176.600 -0.419 0.000 1.049 135 K CA 1.365 57.087 56.287 -0.941 0.000 0.933 135 K CB -0.456 31.455 32.500 -0.981 0.000 0.714 135 K HN 0.748 nan 8.250 nan 0.000 0.438 136 A N 1.540 124.209 122.820 -0.252 0.000 1.865 136 A HA -0.170 4.150 4.320 -0.000 0.000 0.217 136 A C 2.040 179.549 177.584 -0.126 0.000 1.191 136 A CA 1.288 53.230 52.037 -0.158 0.000 0.623 136 A CB -0.668 18.271 19.000 -0.103 0.000 0.826 136 A HN 0.290 nan 8.150 nan 0.000 0.444 137 L N -0.025 121.137 121.223 -0.102 0.000 2.191 137 L HA -0.099 4.241 4.340 -0.000 0.000 0.212 137 L C 2.647 179.468 176.870 -0.081 0.000 1.103 137 L CA 1.901 56.698 54.840 -0.071 0.000 0.769 137 L CB -1.430 40.604 42.059 -0.042 0.000 0.908 137 L HN 0.376 nan 8.230 nan 0.000 0.438 138 S N -0.267 115.366 115.700 -0.112 0.000 2.345 138 S HA -0.088 4.382 4.470 -0.000 0.000 0.219 138 S C 1.898 176.424 174.600 -0.123 0.000 1.031 138 S CA 0.511 58.648 58.200 -0.106 0.000 0.984 138 S CB -0.075 63.058 63.200 -0.112 0.000 0.874 138 S HN 0.180 nan 8.310 nan 0.000 0.451 139 L N 2.133 123.263 121.223 -0.155 0.000 2.012 139 L HA -0.092 4.248 4.340 -0.000 0.000 0.210 139 L C 2.480 179.282 176.870 -0.113 0.000 1.073 139 L CA 1.813 56.567 54.840 -0.144 0.000 0.748 139 L CB -1.329 40.641 42.059 -0.148 0.000 0.891 139 L HN 0.435 nan 8.230 nan 0.000 0.431 140 E N -0.299 119.844 120.200 -0.095 0.000 2.058 140 E HA -0.305 4.045 4.350 -0.000 0.000 0.194 140 E C 2.295 178.855 176.600 -0.066 0.000 0.997 140 E CA 1.802 58.159 56.400 -0.072 0.000 0.801 140 E CB -0.096 29.569 29.700 -0.058 0.000 0.746 140 E HN 0.419 nan 8.360 nan 0.000 0.450 141 K N 0.046 120.406 120.400 -0.067 0.000 2.026 141 K HA -0.150 4.170 4.320 -0.000 0.000 0.208 141 K C 2.114 178.670 176.600 -0.074 0.000 1.048 141 K CA 1.262 57.515 56.287 -0.057 0.000 0.929 141 K CB -0.250 32.220 32.500 -0.049 0.000 0.713 141 K HN 0.185 nan 8.250 nan 0.000 0.439 142 A N 1.691 124.451 122.820 -0.101 0.000 1.902 142 A HA -0.152 4.168 4.320 -0.000 0.000 0.217 142 A C 2.120 179.611 177.584 -0.155 0.000 1.181 142 A CA 1.403 53.355 52.037 -0.142 0.000 0.623 142 A CB -0.472 18.416 19.000 -0.186 0.000 0.818 142 A HN 0.353 nan 8.150 nan 0.000 0.443 143 R N -0.121 120.301 120.500 -0.131 0.000 2.073 143 R HA -0.116 4.224 4.340 -0.000 0.000 0.234 143 R C 2.218 178.471 176.300 -0.078 0.000 1.134 143 R CA 1.653 57.687 56.100 -0.111 0.000 0.952 143 R CB -0.363 29.886 30.300 -0.086 0.000 0.850 143 R HN 0.504 nan 8.270 nan 0.000 0.433 144 K N 0.835 121.201 120.400 -0.057 0.000 2.057 144 K HA -0.154 4.166 4.320 -0.000 0.000 0.207 144 K C 2.024 178.608 176.600 -0.027 0.000 1.049 144 K CA 1.403 57.673 56.287 -0.028 0.000 0.931 144 K CB -0.038 32.453 32.500 -0.016 0.000 0.714 144 K HN 0.298 nan 8.250 nan 0.000 0.440 145 E N 0.568 120.740 120.200 -0.047 0.000 2.150 145 E HA -0.129 4.221 4.350 -0.000 0.000 0.193 145 E C 2.026 178.592 176.600 -0.056 0.000 0.985 145 E CA 0.724 57.098 56.400 -0.043 0.000 0.814 145 E CB -0.043 29.626 29.700 -0.052 0.000 0.752 145 E HN 0.310 nan 8.360 nan 0.000 0.466 146 A N 0.955 123.715 122.820 -0.099 0.000 1.883 146 A HA -0.174 4.146 4.320 -0.000 0.000 0.217 146 A C 2.492 180.036 177.584 -0.067 0.000 1.186 146 A CA 1.319 53.280 52.037 -0.126 0.000 0.624 146 A CB -0.738 18.135 19.000 -0.211 0.000 0.822 146 A HN 0.120 nan 8.150 nan 0.000 0.444 147 V N -0.391 119.503 119.914 -0.033 0.000 2.295 147 V HA -0.229 3.891 4.120 -0.000 0.000 0.246 147 V C 2.754 178.872 176.094 0.040 0.000 1.049 147 V CA 2.510 64.822 62.300 0.021 0.000 1.024 147 V CB -1.276 30.577 31.823 0.050 0.000 0.648 147 V HN 0.610 nan 8.190 nan 0.000 0.447 148 T N -0.586 113.986 114.554 0.030 0.000 2.746 148 T HA -0.212 4.137 4.350 -0.000 0.000 0.267 148 T C 1.724 176.437 174.700 0.022 0.000 1.039 148 T CA 1.807 63.929 62.100 0.037 0.000 1.142 148 T CB -0.367 68.525 68.868 0.040 0.000 0.866 148 T HN 0.578 nan 8.240 nan 0.000 0.444 149 D N 0.715 121.118 120.400 0.005 0.000 2.117 149 D HA -0.039 4.601 4.640 -0.000 0.000 0.197 149 D C 2.320 178.622 176.300 0.003 0.000 0.987 149 D CA 1.369 55.370 54.000 0.001 0.000 0.829 149 D CB -0.619 40.177 40.800 -0.007 0.000 0.961 149 D HN 0.376 nan 8.370 nan 0.000 0.460 150 G N 0.230 109.028 108.800 -0.004 0.000 2.402 150 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.216 150 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.216 150 G C 1.520 176.444 174.900 0.040 0.000 1.162 150 G CA 0.865 45.966 45.100 0.001 0.000 0.777 150 G HN 0.350 nan 8.290 nan 0.000 0.539 151 L N 0.753 122.005 121.223 0.048 0.000 2.017 151 L HA 0.032 4.372 4.340 -0.000 0.000 0.208 151 L C 2.664 179.551 176.870 0.027 0.000 1.073 151 L CA 2.031 56.895 54.840 0.040 0.000 0.745 151 L CB -0.639 41.399 42.059 -0.036 0.000 0.894 151 L HN 0.137 nan 8.230 nan 0.000 0.432 152 K N -0.673 119.736 120.400 0.015 0.000 2.032 152 K HA -0.171 4.149 4.320 -0.000 0.000 0.209 152 K C 2.151 178.757 176.600 0.009 0.000 1.048 152 K CA 1.874 58.165 56.287 0.008 0.000 0.927 152 K CB -0.224 32.286 32.500 0.017 0.000 0.712 152 K HN 0.379 nan 8.250 nan 0.000 0.441 153 R N 0.430 120.936 120.500 0.011 0.000 2.096 153 R HA -0.081 4.259 4.340 -0.000 0.000 0.235 153 R C 2.426 178.724 176.300 -0.003 0.000 1.127 153 R CA 1.184 57.282 56.100 -0.002 0.000 0.968 153 R CB -0.404 29.894 30.300 -0.004 0.000 0.861 153 R HN 0.185 nan 8.270 nan 0.000 0.440 154 A N 1.333 124.175 122.820 0.037 0.000 1.902 154 A HA -0.145 4.175 4.320 -0.000 0.000 0.217 154 A C 2.035 179.648 177.584 0.048 0.000 1.181 154 A CA 1.101 53.176 52.037 0.064 0.000 0.623 154 A CB -0.377 18.714 19.000 0.151 0.000 0.818 154 A HN 0.098 nan 8.150 nan 0.000 0.443 155 L N 0.069 121.354 121.223 0.103 0.000 2.131 155 L HA -0.114 4.226 4.340 -0.000 0.000 0.210 155 L C 2.519 179.454 176.870 0.109 0.000 1.092 155 L CA 1.562 56.515 54.840 0.190 0.000 0.759 155 L CB -1.096 41.011 42.059 0.079 0.000 0.903 155 L HN 0.402 nan 8.230 nan 0.000 0.435 156 R N -1.145 119.348 120.500 -0.011 0.000 2.139 156 R HA -0.158 4.182 4.340 -0.000 0.000 0.243 156 R C 2.158 178.377 176.300 -0.136 0.000 1.145 156 R CA 1.467 57.529 56.100 -0.063 0.000 0.976 156 R CB -0.566 29.685 30.300 -0.081 0.000 0.866 156 R HN 0.323 nan 8.270 nan 0.000 0.449 157 S N 0.621 116.147 115.700 -0.290 0.000 2.440 157 S HA -0.118 4.352 4.470 -0.000 0.000 0.240 157 S C 1.431 175.702 174.600 -0.550 0.000 1.014 157 S CA 1.196 59.038 58.200 -0.597 0.000 0.980 157 S CB -0.244 62.242 63.200 -1.190 0.000 0.775 157 S HN 0.274 nan 8.310 nan 0.000 0.499 158 F N 1.302 121.194 119.950 -0.098 0.000 2.558 158 F HA 0.284 4.811 4.527 -0.000 0.000 0.298 158 F C 1.608 177.402 175.800 -0.011 0.000 1.119 158 F CA 0.454 58.480 58.000 0.043 0.000 1.451 158 F CB 0.128 39.254 39.000 0.211 0.000 1.091 158 F HN 0.348 nan 8.300 nan 0.000 0.563 159 G N -0.757 108.083 108.800 0.067 0.000 2.369 159 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.293 159 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.293 159 G C -0.198 174.654 174.900 -0.079 0.000 1.301 159 G CA -0.579 44.513 45.100 -0.014 0.000 0.913 159 G HN -0.165 nan 8.290 nan 0.000 0.540 160 N N 0.007 118.637 118.700 -0.117 0.000 2.069 160 N HA -0.146 4.594 4.740 -0.000 0.000 0.191 160 N C 2.640 178.027 175.510 -0.205 0.000 1.031 160 N CA 1.942 54.883 53.050 -0.181 0.000 0.852 160 N CB -0.508 37.864 38.487 -0.192 0.000 1.018 160 N HN 0.896 nan 8.380 nan 0.000 0.423 161 A N 0.656 123.364 122.820 -0.187 0.000 2.131 161 A HA -0.074 4.246 4.320 -0.000 0.000 0.220 161 A C 1.725 179.158 177.584 -0.251 0.000 1.158 161 A CA 0.938 52.835 52.037 -0.234 0.000 0.665 161 A CB -0.195 18.673 19.000 -0.221 0.000 0.795 161 A HN 0.166 nan 8.150 nan 0.000 0.460 162 L N -1.965 119.155 121.223 -0.172 0.000 2.769 162 L HA 0.273 4.613 4.340 -0.000 0.000 0.240 162 L C 1.446 178.242 176.870 -0.123 0.000 1.163 162 L CA 1.324 56.081 54.840 -0.137 0.000 0.962 162 L CB -0.473 41.577 42.059 -0.015 0.000 1.258 162 L HN 0.615 nan 8.230 nan 0.000 0.513 163 G N -0.056 108.648 108.800 -0.160 0.000 2.205 163 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.180 163 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.180 163 G C 1.016 175.831 174.900 -0.142 0.000 1.004 163 G CA 0.291 45.306 45.100 -0.141 0.000 0.670 163 G HN 0.344 nan 8.290 nan 0.000 0.496 164 N N 0.520 119.130 118.700 -0.149 0.000 2.364 164 N HA -0.150 4.590 4.740 -0.000 0.000 0.183 164 N C 2.539 177.935 175.510 -0.190 0.000 1.022 164 N CA 2.031 54.995 53.050 -0.144 0.000 0.883 164 N CB -0.299 38.111 38.487 -0.128 0.000 0.965 164 N HN 0.819 nan 8.380 nan 0.000 0.438 165 C N -0.110 119.005 119.300 -0.309 0.000 2.446 165 C HA 0.060 4.520 4.460 -0.000 0.000 0.277 165 C C 2.514 177.276 174.990 -0.380 0.000 1.275 165 C CA -0.451 58.270 59.018 -0.495 0.000 1.727 165 C CB -1.532 25.607 27.740 -1.003 0.000 2.010 165 C HN 0.365 nan 8.230 nan 0.000 0.486 166 I N 2.479 122.892 120.570 -0.262 0.000 2.356 166 I HA -0.180 3.990 4.170 -0.000 0.000 0.259 166 I C 1.877 178.041 176.117 0.079 0.000 1.096 166 I CA 1.985 63.283 61.300 -0.002 0.000 1.389 166 I CB -0.431 37.574 38.000 0.008 0.000 1.070 166 I HN 0.571 nan 8.210 nan 0.000 0.445 167 L N -1.730 119.508 121.223 0.025 0.000 2.808 167 L HA 0.366 4.706 4.340 -0.000 0.000 0.246 167 L C 0.388 177.288 176.870 0.050 0.000 1.153 167 L CA 0.015 54.882 54.840 0.045 0.000 0.956 167 L CB -1.359 40.711 42.059 0.018 0.000 1.270 167 L HN -0.016 nan 8.230 nan 0.000 0.528 168 D N 1.891 122.329 120.400 0.063 0.000 2.374 168 D HA 0.099 4.739 4.640 -0.000 0.000 0.240 168 D C 1.061 177.436 176.300 0.126 0.000 1.229 168 D CA 0.195 54.239 54.000 0.073 0.000 0.895 168 D CB 1.145 41.974 40.800 0.048 0.000 1.046 168 D HN 0.157 nan 8.370 nan 0.000 0.498 169 K N 2.176 122.622 120.400 0.076 0.000 2.160 169 K HA -0.164 4.156 4.320 -0.000 0.000 0.206 169 K C 1.010 177.644 176.600 0.055 0.000 1.047 169 K CA 1.282 57.606 56.287 0.060 0.000 0.930 169 K CB 0.229 32.750 32.500 0.035 0.000 0.720 169 K HN 0.473 nan 8.250 nan 0.000 0.450 170 D N -0.281 120.158 120.400 0.066 0.000 2.183 170 D HA -0.149 4.491 4.640 -0.000 0.000 0.203 170 D C 1.736 178.078 176.300 0.070 0.000 0.969 170 D CA 0.922 54.954 54.000 0.052 0.000 0.842 170 D CB -0.100 40.730 40.800 0.049 0.000 0.957 170 D HN 0.266 nan 8.370 nan 0.000 0.484 171 Y N 1.732 122.026 120.300 -0.010 0.000 2.184 171 Y HA -0.076 4.474 4.550 -0.000 0.000 0.290 171 Y C 2.181 178.076 175.900 -0.008 0.000 1.129 171 Y CA 1.042 59.135 58.100 -0.011 0.000 1.144 171 Y CB -0.460 37.990 38.460 -0.016 0.000 0.995 171 Y HN -0.165 nan 8.280 nan 0.000 0.513 172 L N 0.111 121.284 121.223 -0.084 0.000 2.012 172 L HA -0.249 4.091 4.340 -0.000 0.000 0.210 172 L C 2.773 179.543 176.870 -0.166 0.000 1.073 172 L CA 1.900 56.640 54.840 -0.167 0.000 0.748 172 L CB -0.618 41.441 42.059 0.001 0.000 0.891 172 L HN 0.169 nan 8.230 nan 0.000 0.431 173 R N 0.140 120.589 120.500 -0.086 0.000 2.094 173 R HA -0.220 4.120 4.340 -0.000 0.000 0.239 173 R C 2.526 178.771 176.300 -0.093 0.000 1.137 173 R CA 2.050 58.110 56.100 -0.066 0.000 0.943 173 R CB -0.344 29.937 30.300 -0.030 0.000 0.850 173 R HN 0.364 nan 8.270 nan 0.000 0.433 174 S N -0.319 115.316 115.700 -0.108 0.000 2.555 174 S HA -0.025 4.445 4.470 -0.000 0.000 0.230 174 S C 1.818 176.322 174.600 -0.161 0.000 0.978 174 S CA 0.430 58.567 58.200 -0.106 0.000 0.934 174 S CB -0.089 63.069 63.200 -0.070 0.000 0.766 174 S HN 0.396 nan 8.310 nan 0.000 0.533 175 L N 0.996 122.067 121.223 -0.254 0.000 2.162 175 L HA 0.071 4.411 4.340 -0.000 0.000 0.205 175 L C 2.511 179.288 176.870 -0.154 0.000 1.086 175 L CA 0.739 55.415 54.840 -0.272 0.000 0.778 175 L CB -0.487 41.321 42.059 -0.419 0.000 0.928 175 L HN 0.383 nan 8.230 nan 0.000 0.446 176 N N 0.628 119.252 118.700 -0.127 0.000 2.223 176 N HA -0.177 4.563 4.740 -0.000 0.000 0.185 176 N C 0.992 176.465 175.510 -0.062 0.000 1.016 176 N CA 1.072 54.074 53.050 -0.080 0.000 0.863 176 N CB 0.041 38.491 38.487 -0.062 0.000 0.983 176 N HN 0.318 nan 8.380 nan 0.000 0.429 177 K N 0.642 121.004 120.400 -0.064 0.000 2.630 177 K HA 0.156 4.476 4.320 -0.000 0.000 0.204 177 K C 0.142 176.715 176.600 -0.045 0.000 1.024 177 K CA 0.113 56.371 56.287 -0.047 0.000 1.157 177 K CB 0.270 32.745 32.500 -0.042 0.000 0.899 177 K HN 0.131 nan 8.250 nan 0.000 0.501 178 L N 0.888 122.080 121.223 -0.051 0.000 2.313 178 L HA 0.402 4.742 4.340 -0.000 0.000 0.268 178 L C -2.221 174.627 176.870 -0.036 0.000 1.010 178 L CA -2.546 52.268 54.840 -0.044 0.000 0.814 178 L CB 1.441 43.469 42.059 -0.052 0.000 1.304 178 L HN -0.109 nan 8.230 nan 0.000 0.441 179 P HA 0.085 nan 4.420 nan 0.000 0.266 179 P C -1.128 176.156 177.300 -0.027 0.000 1.215 179 P CA -0.407 62.678 63.100 -0.025 0.000 0.763 179 P CB 0.238 31.926 31.700 -0.021 0.000 0.806 180 R N 2.890 123.376 120.500 -0.025 0.000 2.566 180 R HA -0.010 4.330 4.340 -0.000 0.000 0.273 180 R C -0.026 176.259 176.300 -0.025 0.000 0.981 180 R CA 0.101 56.186 56.100 -0.025 0.000 1.091 180 R CB -0.109 30.179 30.300 -0.020 0.000 0.924 180 R HN 0.510 nan 8.270 nan 0.000 0.411 181 Q N 3.972 123.755 119.800 -0.028 0.000 2.248 181 Q HA 0.470 4.810 4.340 -0.000 0.000 0.263 181 Q C -0.525 175.460 176.000 -0.025 0.000 1.007 181 Q CA -1.232 54.554 55.803 -0.028 0.000 0.877 181 Q CB 1.586 30.303 28.738 -0.034 0.000 1.315 181 Q HN 0.696 nan 8.270 nan 0.000 0.454 182 L N -0.954 120.255 121.223 -0.024 0.000 2.276 182 L HA 0.625 4.965 4.340 -0.000 0.000 0.286 182 L C -2.319 174.536 176.870 -0.025 0.000 1.061 182 L CA -2.369 52.459 54.840 -0.021 0.000 0.807 182 L CB 0.047 42.095 42.059 -0.017 0.000 1.177 182 L HN 0.455 nan 8.230 nan 0.000 0.429 183 P HA 0.119 nan 4.420 nan 0.000 0.261 183 P C 0.078 177.364 177.300 -0.024 0.000 1.183 183 P CA -0.052 63.034 63.100 -0.024 0.000 0.761 183 P CB 0.589 32.279 31.700 -0.016 0.000 0.785 184 L N 2.780 123.984 121.223 -0.031 0.000 2.479 184 L HA 0.044 4.384 4.340 -0.000 0.000 0.270 184 L C 1.056 177.913 176.870 -0.021 0.000 1.236 184 L CA 0.227 55.049 54.840 -0.029 0.000 0.823 184 L CB 0.397 42.432 42.059 -0.039 0.000 1.098 184 L HN 0.360 nan 8.230 nan 0.000 0.500 185 E N 1.424 121.613 120.200 -0.019 0.000 2.174 185 E HA 0.225 4.575 4.350 -0.000 0.000 0.282 185 E C -0.952 175.639 176.600 -0.015 0.000 0.992 185 E CA -0.513 55.878 56.400 -0.015 0.000 0.803 185 E CB 1.841 31.534 29.700 -0.012 0.000 1.090 185 E HN 0.173 nan 8.360 nan 0.000 0.396 186 V N 3.730 123.636 119.914 -0.014 0.000 2.455 186 V HA 0.000 4.120 4.120 -0.000 0.000 0.273 186 V C 0.381 176.469 176.094 -0.010 0.000 1.045 186 V CA -0.443 61.849 62.300 -0.012 0.000 0.976 186 V CB 1.125 32.939 31.823 -0.014 0.000 0.993 186 V HN 0.480 nan 8.190 nan 0.000 0.475 187 D N 5.013 125.408 120.400 -0.008 0.000 2.339 187 D HA 0.193 4.833 4.640 -0.000 0.000 0.241 187 D C 0.428 176.725 176.300 -0.005 0.000 1.183 187 D CA -0.096 53.900 54.000 -0.006 0.000 0.859 187 D CB 1.149 41.946 40.800 -0.005 0.000 1.067 187 D HN 0.473 nan 8.370 nan 0.000 0.484 188 L N 3.535 124.755 121.223 -0.006 0.000 2.783 188 L HA 0.088 4.428 4.340 -0.000 0.000 0.236 188 L C 1.684 178.552 176.870 -0.004 0.000 1.225 188 L CA -0.063 54.773 54.840 -0.005 0.000 1.026 188 L CB -0.021 42.034 42.059 -0.007 0.000 1.314 188 L HN 0.326 nan 8.230 nan 0.000 0.489 189 T N -0.743 113.809 114.554 -0.003 0.000 3.035 189 T HA -0.051 4.299 4.350 -0.000 0.000 0.268 189 T C 1.477 176.176 174.700 -0.002 0.000 1.109 189 T CA 1.143 63.241 62.100 -0.002 0.000 1.119 189 T CB 0.012 68.878 68.868 -0.002 0.000 0.900 189 T HN 0.328 nan 8.240 nan 0.000 0.503 190 K N 0.598 120.998 120.400 -0.001 0.000 2.536 190 K HA 0.468 4.788 4.320 -0.000 0.000 0.203 190 K C 0.307 176.906 176.600 -0.001 0.000 1.063 190 K CA -0.335 55.952 56.287 -0.000 0.000 1.063 190 K CB 1.007 33.508 32.500 0.002 0.000 0.843 190 K HN 0.162 nan 8.250 nan 0.000 0.521 191 A N 2.409 125.228 122.820 -0.002 0.000 2.587 191 A HA -0.084 4.236 4.320 -0.000 0.000 0.233 191 A C 0.189 177.771 177.584 -0.003 0.000 1.049 191 A CA 0.365 52.400 52.037 -0.003 0.000 0.754 191 A CB 0.013 19.011 19.000 -0.004 0.000 0.977 191 A HN 0.300 nan 8.150 nan 0.000 0.509 192 K N 1.739 122.137 120.400 -0.004 0.000 2.416 192 K HA 0.166 4.486 4.320 -0.000 0.000 0.283 192 K C 0.573 177.169 176.600 -0.006 0.000 1.037 192 K CA 0.113 56.397 56.287 -0.005 0.000 0.995 192 K CB 0.250 32.746 32.500 -0.007 0.000 0.938 192 K HN 0.761 nan 8.250 nan 0.000 0.475 193 R N 2.256 122.753 120.500 -0.006 0.000 2.453 193 R HA 0.101 4.441 4.340 -0.000 0.000 0.233 193 R C 0.113 176.409 176.300 -0.007 0.000 0.895 193 R CA -0.048 56.048 56.100 -0.006 0.000 1.028 193 R CB 0.842 31.138 30.300 -0.006 0.000 1.255 193 R HN 0.606 nan 8.270 nan 0.000 0.571 194 Q N 0.272 120.067 119.800 -0.007 0.000 2.345 194 Q HA 0.171 4.511 4.340 -0.000 0.000 0.268 194 Q C -0.481 175.514 176.000 -0.010 0.000 1.054 194 Q CA -0.630 55.168 55.803 -0.008 0.000 0.835 194 Q CB 2.147 30.880 28.738 -0.008 0.000 1.339 194 Q HN -0.061 nan 8.270 nan 0.000 0.447 195 D N 0.462 120.856 120.400 -0.010 0.000 2.117 195 D HA -0.093 4.547 4.640 -0.000 0.000 0.197 195 D C 0.720 177.013 176.300 -0.013 0.000 0.987 195 D CA 0.779 54.772 54.000 -0.012 0.000 0.829 195 D CB 0.167 40.959 40.800 -0.012 0.000 0.961 195 D HN 0.299 nan 8.370 nan 0.000 0.460 196 L N 1.702 122.918 121.223 -0.012 0.000 2.593 196 L HA -0.094 4.246 4.340 -0.000 0.000 0.287 196 L C 0.169 177.033 176.870 -0.011 0.000 1.243 196 L CA 1.143 55.976 54.840 -0.012 0.000 0.890 196 L CB 0.321 42.373 42.059 -0.011 0.000 1.134 196 L HN 0.015 nan 8.230 nan 0.000 0.502 197 E N 6.350 126.544 120.200 -0.010 0.000 2.873 197 E HA 0.224 4.574 4.350 -0.000 0.000 0.232 197 E C -1.874 174.725 176.600 -0.002 0.000 1.123 197 E CA -1.517 54.878 56.400 -0.008 0.000 0.809 197 E CB 1.412 31.103 29.700 -0.015 0.000 1.366 197 E HN 0.431 nan 8.360 nan 0.000 0.400 198 P HA -0.263 nan 4.420 nan 0.000 0.215 198 P C 1.659 178.967 177.300 0.014 0.000 1.163 198 P CA 1.880 64.982 63.100 0.005 0.000 0.894 198 P CB 0.263 31.965 31.700 0.002 0.000 0.791 199 S N -0.866 114.842 115.700 0.013 0.000 2.369 199 S HA -0.204 4.266 4.470 -0.000 0.000 0.225 199 S C 2.041 176.656 174.600 0.026 0.000 1.043 199 S CA 2.101 60.312 58.200 0.020 0.000 1.074 199 S CB -1.872 61.337 63.200 0.015 0.000 0.962 199 S HN -0.039 nan 8.310 nan 0.000 0.433 200 V N 2.629 122.554 119.914 0.018 0.000 2.261 200 V HA -0.164 3.956 4.120 -0.000 0.000 0.246 200 V C 2.932 179.048 176.094 0.036 0.000 1.047 200 V CA 2.342 64.654 62.300 0.020 0.000 1.015 200 V CB -1.121 30.701 31.823 -0.002 0.000 0.642 200 V HN 0.548 nan 8.190 nan 0.000 0.446 201 E N 0.256 120.476 120.200 0.033 0.000 2.171 201 E HA -0.240 4.110 4.350 -0.000 0.000 0.197 201 E C 2.108 178.763 176.600 0.092 0.000 0.997 201 E CA 1.720 58.150 56.400 0.050 0.000 0.810 201 E CB -0.194 29.519 29.700 0.022 0.000 0.738 201 E HN 0.660 nan 8.360 nan 0.000 0.467 202 E N -0.645 119.603 120.200 0.080 0.000 2.008 202 E HA -0.140 4.210 4.350 -0.000 0.000 0.191 202 E C 2.030 178.700 176.600 0.116 0.000 0.986 202 E CA 0.860 57.328 56.400 0.112 0.000 0.807 202 E CB -0.269 29.476 29.700 0.075 0.000 0.766 202 E HN 0.349 nan 8.360 nan 0.000 0.450 203 A N 1.584 124.448 122.820 0.073 0.000 1.917 203 A HA -0.263 4.057 4.320 -0.000 0.000 0.219 203 A C 2.118 179.734 177.584 0.053 0.000 1.182 203 A CA 1.698 53.768 52.037 0.055 0.000 0.633 203 A CB -0.585 18.445 19.000 0.049 0.000 0.819 203 A HN 0.128 nan 8.150 nan 0.000 0.448 204 R N -2.112 118.431 120.500 0.071 0.000 2.070 204 R HA -0.195 4.145 4.340 -0.000 0.000 0.232 204 R C 2.139 178.483 176.300 0.074 0.000 1.138 204 R CA 1.980 58.121 56.100 0.068 0.000 0.936 204 R CB -0.623 29.723 30.300 0.076 0.000 0.839 204 R HN 0.631 nan 8.270 nan 0.000 0.429 205 Y N 1.935 122.241 120.300 0.010 0.000 2.241 205 Y HA -0.224 4.326 4.550 -0.000 0.000 0.286 205 Y C 1.432 177.337 175.900 0.009 0.000 1.166 205 Y CA 1.686 59.790 58.100 0.008 0.000 1.203 205 Y CB -0.285 38.178 38.460 0.006 0.000 0.977 205 Y HN 0.152 nan 8.280 nan 0.000 0.529 206 N N -0.540 118.065 118.700 -0.160 0.000 2.398 206 N HA -0.046 4.694 4.740 -0.000 0.000 0.188 206 N C 1.541 176.963 175.510 -0.147 0.000 1.122 206 N CA 0.966 53.890 53.050 -0.210 0.000 0.866 206 N CB -0.164 38.282 38.487 -0.069 0.000 0.970 206 N HN 0.492 nan 8.380 nan 0.000 0.462 207 S N -1.330 114.307 115.700 -0.104 0.000 2.575 207 S HA 0.056 4.526 4.470 -0.000 0.000 0.215 207 S C 1.322 175.879 174.600 -0.072 0.000 0.966 207 S CA -0.334 57.829 58.200 -0.061 0.000 0.911 207 S CB -0.403 62.787 63.200 -0.016 0.000 0.780 207 S HN 0.216 nan 8.310 nan 0.000 0.514 208 C N 2.275 121.503 119.300 -0.120 0.000 2.525 208 C HA 0.507 4.967 4.460 -0.000 0.000 0.313 208 C C 1.086 176.011 174.990 -0.107 0.000 1.311 208 C CA -0.934 58.027 59.018 -0.096 0.000 1.725 208 C CB -1.960 25.726 27.740 -0.090 0.000 1.926 208 C HN 0.518 nan 8.230 nan 0.000 0.595 209 R N 0.000 120.433 120.500 -0.111 0.000 2.786 209 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 209 R CA 0.000 56.044 56.100 -0.093 0.000 0.921 209 R CB 0.000 30.226 30.300 -0.124 0.000 0.687 209 R HN 0.000 nan 8.270 nan 0.000 0.535