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 4blm_1_A DATA FIRST_RESID 31 DATA SEQUENCE DDFAKLEEQF DAKLGIFALD TGTNRTVXAY RPDERFAFAS TIKALTVGVL DATA SEQUENCE LQQXXKSIED LNQRITYTRD DLVNYNPITE KHVDTGMTLK ELADASLRYS DATA SEQUENCE DNAAQNLILK QIGGPESLKK ELRKIGDEVT NPERFEPELN EVNPGETQDT DATA SEQUENCE STARALVTSL RAFALEDKLP SEKRELLIDW MKRNTTGDAL IRAGVPDGWE DATA SEQUENCE VADKTGAAXS YGTRNDIAII WPXPKGDPVV LAVLSSRDKK DAKYDDKLIA DATA SEQUENCE EATKVVMKAL N 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 31 D HA 0.000 nan 4.640 nan 0.000 0.175 31 D C 0.000 176.241 176.300 -0.098 0.000 2.045 31 D CA 0.000 53.998 54.000 -0.004 0.000 0.868 31 D CB 0.000 40.801 40.800 0.002 0.000 0.688 32 D N -0.322 119.943 120.400 -0.225 0.000 2.144 32 D HA -0.024 4.616 4.640 -0.000 0.000 0.199 32 D C 1.491 177.582 176.300 -0.348 0.000 0.984 32 D CA 1.072 54.879 54.000 -0.323 0.000 0.834 32 D CB -0.206 40.328 40.800 -0.442 0.000 0.955 32 D HN 0.287 nan 8.370 nan 0.000 0.465 33 F N 0.861 120.633 119.950 -0.297 0.000 2.186 33 F HA 0.038 4.565 4.527 -0.000 0.000 0.299 33 F C 2.441 177.989 175.800 -0.421 0.000 1.090 33 F CA 0.758 58.436 58.000 -0.537 0.000 1.307 33 F CB -0.984 37.295 39.000 -1.202 0.000 1.019 33 F HN -0.084 nan 8.300 nan 0.000 0.489 34 A N -0.010 122.741 122.820 -0.116 0.000 1.902 34 A HA -0.239 4.081 4.320 -0.000 0.000 0.217 34 A C 2.330 179.954 177.584 0.067 0.000 1.181 34 A CA 1.853 53.938 52.037 0.080 0.000 0.623 34 A CB -0.779 18.303 19.000 0.138 0.000 0.818 34 A HN 0.334 nan 8.150 nan 0.000 0.443 35 K N -0.297 120.113 120.400 0.017 0.000 2.057 35 K HA -0.097 4.223 4.320 -0.000 0.000 0.207 35 K C 1.891 178.528 176.600 0.062 0.000 1.049 35 K CA 1.447 57.747 56.287 0.021 0.000 0.931 35 K CB -0.301 32.189 32.500 -0.017 0.000 0.714 35 K HN 0.508 nan 8.250 nan 0.000 0.440 36 L N 0.686 121.965 121.223 0.093 0.000 2.056 36 L HA -0.157 4.183 4.340 -0.000 0.000 0.207 36 L C 2.310 179.353 176.870 0.289 0.000 1.078 36 L CA 1.307 56.289 54.840 0.238 0.000 0.749 36 L CB -0.343 41.833 42.059 0.195 0.000 0.901 36 L HN 0.270 nan 8.230 nan 0.000 0.433 37 E N -0.192 120.126 120.200 0.196 0.000 2.110 37 E HA -0.274 4.076 4.350 -0.000 0.000 0.193 37 E C 2.054 178.756 176.600 0.170 0.000 0.988 37 E CA 1.233 57.758 56.400 0.209 0.000 0.804 37 E CB 0.045 29.876 29.700 0.218 0.000 0.745 37 E HN 0.451 nan 8.360 nan 0.000 0.458 38 E N 0.695 120.967 120.200 0.120 0.000 2.046 38 E HA -0.195 4.155 4.350 -0.000 0.000 0.190 38 E C 2.073 178.686 176.600 0.022 0.000 0.982 38 E CA 0.795 57.236 56.400 0.067 0.000 0.800 38 E CB 0.148 29.872 29.700 0.041 0.000 0.756 38 E HN 0.236 nan 8.360 nan 0.000 0.449 39 Q N -0.847 118.948 119.800 -0.008 0.000 2.135 39 Q HA -0.159 4.181 4.340 -0.000 0.000 0.204 39 Q C 1.408 177.193 176.000 -0.358 0.000 0.981 39 Q CA 1.399 57.081 55.803 -0.202 0.000 0.856 39 Q CB -0.002 28.555 28.738 -0.302 0.000 0.902 39 Q HN 0.306 nan 8.270 nan 0.000 0.425 40 F N -0.338 119.637 119.950 0.043 0.000 2.678 40 F HA 0.113 4.640 4.527 -0.000 0.000 0.305 40 F C 0.024 175.861 175.800 0.061 0.000 1.090 40 F CA -0.097 57.934 58.000 0.052 0.000 1.272 40 F CB 0.610 39.646 39.000 0.059 0.000 1.060 40 F HN -0.069 nan 8.300 nan 0.000 0.576 41 D N 1.097 121.600 120.400 0.172 0.000 2.746 41 D HA -0.120 4.520 4.640 -0.000 0.000 0.241 41 D C -0.401 176.001 176.300 0.170 0.000 1.140 41 D CA 0.783 54.865 54.000 0.136 0.000 0.707 41 D CB -0.773 40.082 40.800 0.092 0.000 1.034 41 D HN 0.395 nan 8.370 nan 0.000 0.423 42 A N 0.772 123.710 122.820 0.196 0.000 2.602 42 A HA 0.690 5.010 4.320 -0.000 0.000 0.290 42 A C -0.883 176.824 177.584 0.206 0.000 1.114 42 A CA -0.714 51.441 52.037 0.197 0.000 0.683 42 A CB 1.354 20.477 19.000 0.206 0.000 1.281 42 A HN 0.204 nan 8.150 nan 0.000 0.416 43 K N 0.572 121.108 120.400 0.227 0.000 2.185 43 K HA 0.619 4.939 4.320 -0.000 0.000 0.269 43 K C -1.596 175.214 176.600 0.350 0.000 0.987 43 K CA -0.530 55.921 56.287 0.274 0.000 0.865 43 K CB 0.874 33.510 32.500 0.227 0.000 1.090 43 K HN 0.485 nan 8.250 nan 0.000 0.450 44 L N 2.365 123.793 121.223 0.341 0.000 2.334 44 L HA 0.621 4.961 4.340 -0.000 0.000 0.273 44 L C -0.241 176.817 176.870 0.314 0.000 1.013 44 L CA -0.102 54.874 54.840 0.227 0.000 0.816 44 L CB 1.900 44.072 42.059 0.189 0.000 1.278 44 L HN 0.786 nan 8.230 nan 0.000 0.431 45 G N 4.273 113.095 108.800 0.036 0.000 2.737 45 G HA2 0.676 4.636 3.960 -0.000 0.000 0.290 45 G HA3 0.676 4.636 3.960 -0.000 0.000 0.290 45 G C -1.403 173.444 174.900 -0.088 0.000 1.482 45 G CA -0.143 45.002 45.100 0.076 0.000 1.017 45 G HN 0.424 nan 8.290 nan 0.000 0.529 46 I N 1.507 122.049 120.570 -0.046 0.000 2.647 46 I HA 0.622 4.792 4.170 -0.000 0.000 0.295 46 I C -1.415 174.737 176.117 0.057 0.000 1.078 46 I CA -0.928 60.313 61.300 -0.098 0.000 1.048 46 I CB 2.664 40.449 38.000 -0.359 0.000 1.239 46 I HN 0.421 nan 8.210 nan 0.000 0.421 47 F N 5.422 125.315 119.950 -0.094 0.000 2.607 47 F HA 0.795 5.322 4.527 0.000 0.000 0.322 47 F C -1.117 174.658 175.800 -0.042 0.000 1.176 47 F CA -0.414 57.554 58.000 -0.053 0.000 0.977 47 F CB 1.514 40.494 39.000 -0.033 0.000 1.242 47 F HN 0.445 nan 8.300 nan 0.000 0.465 48 A N 5.674 128.054 122.820 -0.734 0.000 2.398 48 A HA 0.789 5.109 4.320 -0.000 0.000 0.301 48 A C -2.483 174.722 177.584 -0.632 0.000 1.041 48 A CA -0.612 51.139 52.037 -0.476 0.000 0.711 48 A CB 1.629 20.492 19.000 -0.228 0.000 1.240 48 A HN 0.856 nan 8.150 nan 0.000 0.420 49 L N 2.030 123.025 121.223 -0.381 0.000 2.376 49 L HA 0.578 4.918 4.340 -0.000 0.000 0.275 49 L C -0.962 175.825 176.870 -0.138 0.000 0.987 49 L CA -0.269 54.418 54.840 -0.256 0.000 0.828 49 L CB 1.758 43.744 42.059 -0.121 0.000 1.249 49 L HN 0.661 nan 8.230 nan 0.000 0.409 50 D N 2.709 123.047 120.400 -0.104 0.000 2.393 50 D HA 0.079 4.719 4.640 -0.000 0.000 0.232 50 D C 1.241 177.512 176.300 -0.049 0.000 1.192 50 D CA 0.455 54.418 54.000 -0.062 0.000 0.882 50 D CB 1.398 42.177 40.800 -0.034 0.000 1.038 50 D HN 0.773 nan 8.370 nan 0.000 0.499 51 T N 0.477 114.997 114.554 -0.058 0.000 2.897 51 T HA -0.082 4.268 4.350 -0.000 0.000 0.271 51 T C 1.775 176.460 174.700 -0.025 0.000 1.084 51 T CA 1.092 63.166 62.100 -0.042 0.000 1.123 51 T CB -0.178 68.651 68.868 -0.066 0.000 0.865 51 T HN 0.335 nan 8.240 nan 0.000 0.496 52 G N 1.099 109.885 108.800 -0.023 0.000 2.430 52 G HA2 0.030 3.990 3.960 -0.000 0.000 0.216 52 G HA3 0.030 3.990 3.960 -0.000 0.000 0.216 52 G C 1.637 176.534 174.900 -0.005 0.000 1.146 52 G CA 1.169 46.262 45.100 -0.011 0.000 0.793 52 G HN 0.700 nan 8.290 nan 0.000 0.537 53 T N -3.925 110.626 114.554 -0.006 0.000 2.975 53 T HA 0.185 4.535 4.350 -0.000 0.000 0.261 53 T C 0.907 175.606 174.700 -0.002 0.000 0.984 53 T CA 0.613 62.712 62.100 -0.002 0.000 0.911 53 T CB -0.096 68.772 68.868 0.001 0.000 1.127 53 T HN 0.319 nan 8.240 nan 0.000 0.514 54 N N 0.621 119.317 118.700 -0.007 0.000 2.878 54 N HA -0.146 4.594 4.740 -0.000 0.000 0.247 54 N C -0.331 175.174 175.510 -0.007 0.000 1.021 54 N CA 0.233 53.282 53.050 -0.002 0.000 0.873 54 N CB -0.983 37.511 38.487 0.011 0.000 1.128 54 N HN 0.512 nan 8.380 nan 0.000 0.571 55 R N 0.435 120.925 120.500 -0.018 0.000 2.641 55 R HA 0.397 4.737 4.340 -0.000 0.000 0.269 55 R C 0.018 176.277 176.300 -0.068 0.000 1.074 55 R CA 0.420 56.506 56.100 -0.024 0.000 1.133 55 R CB 1.009 31.300 30.300 -0.015 0.000 1.029 55 R HN -0.053 nan 8.270 nan 0.000 0.488 56 T N 0.901 115.409 114.554 -0.077 0.000 2.906 56 T HA 0.526 4.876 4.350 -0.000 0.000 0.295 56 T C -0.700 173.916 174.700 -0.139 0.000 1.075 56 T CA -0.558 61.427 62.100 -0.191 0.000 1.005 56 T CB 2.016 70.825 68.868 -0.099 0.000 1.136 56 T HN 0.206 nan 8.240 nan 0.000 0.498 60 Y N 1.968 122.193 120.300 -0.126 0.000 2.287 60 Y HA 0.513 5.063 4.550 -0.000 0.000 0.321 60 Y C 0.594 176.458 175.900 -0.060 0.000 1.173 60 Y CA -0.237 57.771 58.100 -0.154 0.000 1.124 60 Y CB 1.203 39.372 38.460 -0.486 0.000 1.201 60 Y HN 0.933 nan 8.280 nan 0.000 0.421 61 R N 4.368 124.679 120.500 -0.314 0.000 3.322 61 R HA -0.171 4.169 4.340 -0.000 0.000 0.253 61 R C -2.252 174.050 176.300 0.003 0.000 0.987 61 R CA 0.710 56.711 56.100 -0.166 0.000 0.666 61 R CB -0.980 29.237 30.300 -0.138 0.000 1.072 61 R HN 0.506 nan 8.270 nan 0.000 0.447 62 P HA -0.114 nan 4.420 nan 0.000 0.223 62 P C 0.232 177.521 177.300 -0.018 0.000 1.151 62 P CA 1.050 64.178 63.100 0.046 0.000 0.787 62 P CB 0.261 32.013 31.700 0.086 0.000 0.788 63 D N -0.451 119.930 120.400 -0.032 0.000 2.402 63 D HA 0.065 4.705 4.640 -0.000 0.000 0.216 63 D C 0.342 176.622 176.300 -0.033 0.000 1.128 63 D CA 0.049 54.020 54.000 -0.049 0.000 0.833 63 D CB 0.502 41.258 40.800 -0.072 0.000 0.971 63 D HN 0.246 nan 8.370 nan 0.000 0.503 64 E N 1.317 121.514 120.200 -0.004 0.000 2.313 64 E HA 0.135 4.485 4.350 -0.000 0.000 0.276 64 E C -0.141 176.419 176.600 -0.067 0.000 1.031 64 E CA -0.372 55.979 56.400 -0.082 0.000 0.857 64 E CB 0.713 30.341 29.700 -0.119 0.000 1.040 64 E HN -0.107 nan 8.360 nan 0.000 0.408 65 R N 3.444 123.838 120.500 -0.176 0.000 2.390 65 R HA 0.361 4.701 4.340 -0.000 0.000 0.291 65 R C -0.706 175.422 176.300 -0.287 0.000 1.070 65 R CA -0.067 55.960 56.100 -0.120 0.000 1.014 65 R CB 0.523 30.752 30.300 -0.118 0.000 1.007 65 R HN 0.426 nan 8.270 nan 0.000 0.466 66 F N -0.165 119.743 119.950 -0.070 0.000 2.599 66 F HA 0.399 4.926 4.527 -0.000 0.000 0.311 66 F C 0.095 175.826 175.800 -0.115 0.000 1.076 66 F CA -1.159 56.797 58.000 -0.074 0.000 0.937 66 F CB 1.392 40.370 39.000 -0.037 0.000 1.282 66 F HN 0.495 nan 8.300 nan 0.000 0.460 67 A N 1.456 124.319 122.820 0.073 0.000 2.520 67 A HA 0.271 4.591 4.320 -0.000 0.000 0.245 67 A C 0.638 178.210 177.584 -0.021 0.000 1.072 67 A CA -0.127 51.847 52.037 -0.104 0.000 0.761 67 A CB -0.482 18.488 19.000 -0.051 0.000 1.004 67 A HN 0.731 nan 8.150 nan 0.000 0.499 68 F N 2.157 122.135 119.950 0.047 0.000 2.367 68 F HA 0.394 4.921 4.527 0.000 0.000 0.298 68 F C 1.206 177.006 175.800 -0.001 0.000 1.094 68 F CA -0.085 57.926 58.000 0.018 0.000 1.409 68 F CB -1.675 37.332 39.000 0.011 0.000 1.064 68 F HN 1.210 nan 8.300 nan 0.000 0.528 69 A N 0.628 123.662 122.820 0.356 0.000 5.821 69 A HA -0.306 4.014 4.320 -0.000 0.000 0.282 69 A C 1.659 179.381 177.584 0.229 0.000 2.032 69 A CA 1.535 53.702 52.037 0.216 0.000 0.715 69 A CB -2.137 16.917 19.000 0.090 0.000 1.178 69 A HN 0.473 nan 8.150 nan 0.000 0.370 70 S N 0.387 116.149 115.700 0.104 0.000 2.595 70 S HA -0.012 4.457 4.470 -0.000 0.000 0.235 70 S C 1.902 176.510 174.600 0.013 0.000 0.974 70 S CA 1.903 60.136 58.200 0.055 0.000 0.942 70 S CB -0.857 62.364 63.200 0.035 0.000 0.766 70 S HN 1.631 nan 8.310 nan 0.000 0.536 71 T N 0.112 114.680 114.554 0.023 0.000 2.881 71 T HA -0.043 4.307 4.350 -0.000 0.000 0.270 71 T C 1.606 176.237 174.700 -0.114 0.000 1.068 71 T CA 0.631 62.717 62.100 -0.024 0.000 1.131 71 T CB -0.455 68.417 68.868 0.006 0.000 0.871 71 T HN 0.302 nan 8.240 nan 0.000 0.479 72 I N 1.387 121.825 120.570 -0.220 0.000 2.454 72 I HA -0.023 4.147 4.170 -0.000 0.000 0.254 72 I C 2.244 178.210 176.117 -0.253 0.000 1.156 72 I CA 0.954 61.985 61.300 -0.450 0.000 1.433 72 I CB -0.386 37.110 38.000 -0.840 0.000 1.082 72 I HN 0.189 nan 8.210 nan 0.000 0.432 73 K N 0.254 120.567 120.400 -0.144 0.000 2.103 73 K HA -0.179 4.141 4.320 -0.000 0.000 0.207 73 K C 2.162 178.688 176.600 -0.123 0.000 1.048 73 K CA 1.466 57.686 56.287 -0.112 0.000 0.930 73 K CB -0.382 32.081 32.500 -0.063 0.000 0.716 73 K HN 0.459 nan 8.250 nan 0.000 0.444 74 A N 1.329 124.086 122.820 -0.104 0.000 1.902 74 A HA -0.136 4.184 4.320 -0.000 0.000 0.217 74 A C 2.084 179.569 177.584 -0.165 0.000 1.181 74 A CA 1.250 53.236 52.037 -0.086 0.000 0.623 74 A CB -0.584 18.395 19.000 -0.034 0.000 0.818 74 A HN 0.160 nan 8.150 nan 0.000 0.443 75 L N -0.731 120.374 121.223 -0.196 0.000 2.093 75 L HA -0.133 4.207 4.340 -0.000 0.000 0.208 75 L C 2.706 179.357 176.870 -0.365 0.000 1.085 75 L CA 1.682 56.353 54.840 -0.281 0.000 0.755 75 L CB -1.027 40.931 42.059 -0.168 0.000 0.904 75 L HN 0.356 nan 8.230 nan 0.000 0.435 76 T N -0.417 113.980 114.554 -0.261 0.000 2.777 76 T HA -0.129 4.221 4.350 -0.000 0.000 0.266 76 T C 2.033 176.604 174.700 -0.216 0.000 1.040 76 T CA 1.134 63.105 62.100 -0.216 0.000 1.141 76 T CB -0.187 68.584 68.868 -0.162 0.000 0.868 76 T HN 0.062 nan 8.240 nan 0.000 0.444 77 V N 1.509 121.303 119.914 -0.200 0.000 2.427 77 V HA -0.073 4.047 4.120 -0.000 0.000 0.248 77 V C 2.871 178.846 176.094 -0.199 0.000 1.051 77 V CA 1.804 64.019 62.300 -0.142 0.000 1.048 77 V CB -1.386 30.388 31.823 -0.082 0.000 0.666 77 V HN 0.592 nan 8.190 nan 0.000 0.456 78 G N -0.026 108.514 108.800 -0.432 0.000 2.440 78 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.218 78 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.218 78 G C 1.660 176.158 174.900 -0.670 0.000 1.154 78 G CA 1.371 45.962 45.100 -0.848 0.000 0.767 78 G HN 0.397 nan 8.290 nan 0.000 0.552 79 V N 0.576 120.161 119.914 -0.548 0.000 2.358 79 V HA -0.095 4.025 4.120 -0.000 0.000 0.246 79 V C 2.661 178.717 176.094 -0.062 0.000 1.047 79 V CA 1.487 63.688 62.300 -0.166 0.000 1.035 79 V CB -0.406 31.357 31.823 -0.099 0.000 0.658 79 V HN 0.349 nan 8.190 nan 0.000 0.452 80 L N -0.091 121.083 121.223 -0.081 0.000 1.990 80 L HA -0.200 4.140 4.340 -0.000 0.000 0.213 80 L C 2.236 179.116 176.870 0.017 0.000 1.072 80 L CA 2.011 56.838 54.840 -0.023 0.000 0.755 80 L CB -0.620 41.421 42.059 -0.030 0.000 0.889 80 L HN 0.206 nan 8.230 nan 0.000 0.432 81 L N -1.070 120.167 121.223 0.023 0.000 2.012 81 L HA -0.278 4.062 4.340 -0.000 0.000 0.210 81 L C 2.696 179.609 176.870 0.071 0.000 1.073 81 L CA 1.800 56.679 54.840 0.064 0.000 0.748 81 L CB -0.624 41.483 42.059 0.081 0.000 0.891 81 L HN 0.460 nan 8.230 nan 0.000 0.431 82 Q N -0.445 119.407 119.800 0.087 0.000 2.170 82 Q HA -0.141 4.199 4.340 -0.000 0.000 0.203 82 Q C 0.996 177.040 176.000 0.075 0.000 0.976 82 Q CA 1.016 56.887 55.803 0.112 0.000 0.858 82 Q CB 0.243 29.088 28.738 0.179 0.000 0.907 82 Q HN 0.521 nan 8.270 nan 0.000 0.433 87 S N 0.031 115.752 115.700 0.035 0.000 2.645 87 S HA 0.386 4.856 4.470 -0.000 0.000 0.266 87 S C 1.599 176.220 174.600 0.035 0.000 1.258 87 S CA -0.751 57.467 58.200 0.031 0.000 0.990 87 S CB 0.460 63.674 63.200 0.023 0.000 0.967 87 S HN 0.568 nan 8.310 nan 0.000 0.556 88 I N 1.038 121.625 120.570 0.029 0.000 2.264 88 I HA -0.191 3.979 4.170 -0.000 0.000 0.248 88 I C 2.306 178.443 176.117 0.034 0.000 1.111 88 I CA 1.603 62.921 61.300 0.031 0.000 1.382 88 I CB -0.777 37.228 38.000 0.009 0.000 1.060 88 I HN 0.697 nan 8.210 nan 0.000 0.418 89 E N 0.906 121.121 120.200 0.025 0.000 2.077 89 E HA -0.209 4.141 4.350 -0.000 0.000 0.193 89 E C 1.659 178.275 176.600 0.028 0.000 0.989 89 E CA 1.112 57.526 56.400 0.023 0.000 0.800 89 E CB -0.450 29.260 29.700 0.017 0.000 0.746 89 E HN 0.400 nan 8.360 nan 0.000 0.452 90 D N 0.378 120.796 120.400 0.030 0.000 2.311 90 D HA -0.117 4.523 4.640 -0.000 0.000 0.212 90 D C 1.590 177.913 176.300 0.038 0.000 0.972 90 D CA 0.630 54.648 54.000 0.031 0.000 0.887 90 D CB -0.047 40.771 40.800 0.030 0.000 0.915 90 D HN 0.235 nan 8.370 nan 0.000 0.497 91 L N 0.681 121.935 121.223 0.050 0.000 2.465 91 L HA -0.056 4.284 4.340 -0.000 0.000 0.224 91 L C 1.420 178.323 176.870 0.056 0.000 1.145 91 L CA 0.392 55.271 54.840 0.065 0.000 0.834 91 L CB -0.217 41.905 42.059 0.106 0.000 0.944 91 L HN -0.061 nan 8.230 nan 0.000 0.451 92 N N 0.507 119.233 118.700 0.043 0.000 2.461 92 N HA -0.061 4.679 4.740 -0.000 0.000 0.188 92 N C 0.667 176.192 175.510 0.024 0.000 1.134 92 N CA 0.093 53.163 53.050 0.033 0.000 0.878 92 N CB -0.021 38.481 38.487 0.026 0.000 0.972 92 N HN 0.549 nan 8.380 nan 0.000 0.456 93 Q N 1.159 120.974 119.800 0.026 0.000 2.337 93 Q HA 0.062 4.402 4.340 -0.000 0.000 0.270 93 Q C 0.035 176.049 176.000 0.023 0.000 1.002 93 Q CA -0.302 55.514 55.803 0.022 0.000 0.888 93 Q CB 0.934 29.686 28.738 0.023 0.000 1.222 93 Q HN 0.071 nan 8.270 nan 0.000 0.400 94 R N 3.828 124.340 120.500 0.020 0.000 2.349 94 R HA 0.377 4.717 4.340 -0.000 0.000 0.299 94 R C -0.835 175.487 176.300 0.037 0.000 1.027 94 R CA -0.588 55.526 56.100 0.023 0.000 0.958 94 R CB 0.800 31.106 30.300 0.011 0.000 1.047 94 R HN 0.698 nan 8.270 nan 0.000 0.468 95 I N 4.222 124.831 120.570 0.065 0.000 2.404 95 I HA 0.215 4.385 4.170 -0.000 0.000 0.293 95 I C 0.358 176.568 176.117 0.155 0.000 0.992 95 I CA -0.528 60.833 61.300 0.102 0.000 1.149 95 I CB 1.412 39.478 38.000 0.110 0.000 1.315 95 I HN 0.779 nan 8.210 nan 0.000 0.446 96 T N 4.062 118.682 114.554 0.110 0.000 2.902 96 T HA 0.797 5.147 4.350 -0.000 0.000 0.283 96 T C -0.657 174.134 174.700 0.151 0.000 1.009 96 T CA -0.439 61.683 62.100 0.036 0.000 1.051 96 T CB 1.848 70.697 68.868 -0.031 0.000 0.999 96 T HN 0.559 nan 8.240 nan 0.000 0.474 97 Y N -1.381 118.914 120.300 -0.007 0.000 2.725 97 Y HA 0.772 5.322 4.550 -0.000 0.000 0.333 97 Y C -0.378 175.514 175.900 -0.013 0.000 1.242 97 Y CA -1.053 57.039 58.100 -0.013 0.000 1.059 97 Y CB 0.789 39.241 38.460 -0.014 0.000 1.306 97 Y HN 0.983 nan 8.280 nan 0.000 0.454 98 T N -2.410 112.245 114.554 0.170 0.000 2.773 98 T HA 0.461 4.811 4.350 -0.000 0.000 0.278 98 T C 0.388 175.172 174.700 0.141 0.000 1.011 98 T CA -1.083 61.059 62.100 0.070 0.000 1.014 98 T CB 2.006 70.888 68.868 0.022 0.000 1.293 98 T HN 0.800 nan 8.240 nan 0.000 0.554 99 R N -0.010 120.530 120.500 0.067 0.000 2.193 99 R HA -0.055 4.285 4.340 -0.000 0.000 0.229 99 R C 0.968 177.294 176.300 0.043 0.000 1.110 99 R CA 1.306 57.440 56.100 0.057 0.000 0.988 99 R CB -0.294 30.020 30.300 0.023 0.000 0.871 99 R HN 0.616 nan 8.270 nan 0.000 0.458 100 D N 0.201 120.622 120.400 0.036 0.000 2.312 100 D HA -0.085 4.555 4.640 -0.000 0.000 0.211 100 D C 0.826 177.130 176.300 0.006 0.000 0.964 100 D CA 0.943 54.951 54.000 0.015 0.000 0.877 100 D CB 0.020 40.823 40.800 0.005 0.000 0.924 100 D HN 0.207 nan 8.370 nan 0.000 0.515 101 D N -0.156 120.262 120.400 0.030 0.000 2.354 101 D HA -0.011 4.629 4.640 -0.000 0.000 0.209 101 D C 0.506 176.786 176.300 -0.034 0.000 1.015 101 D CA -0.092 53.902 54.000 -0.009 0.000 0.867 101 D CB 0.817 41.624 40.800 0.011 0.000 0.933 101 D HN 0.093 nan 8.370 nan 0.000 0.520 102 L N 1.340 122.565 121.223 0.003 0.000 2.417 102 L HA 0.115 4.455 4.340 -0.000 0.000 0.268 102 L C 0.941 177.808 176.870 -0.006 0.000 1.158 102 L CA -0.158 54.676 54.840 -0.010 0.000 0.819 102 L CB 1.326 43.396 42.059 0.018 0.000 1.112 102 L HN -0.163 nan 8.230 nan 0.000 0.458 103 V N 0.880 120.793 119.914 -0.000 0.000 6.168 103 V HA 0.525 4.645 4.120 -0.000 0.000 0.275 103 V C 1.023 177.146 176.094 0.047 0.000 1.598 103 V CA 0.129 62.444 62.300 0.025 0.000 0.646 103 V CB 0.364 32.208 31.823 0.035 0.000 1.463 103 V HN 0.775 nan 8.190 nan 0.000 0.394 104 N N -0.719 118.030 118.700 0.081 0.000 2.376 104 N HA -0.001 4.739 4.740 -0.000 0.000 0.177 104 N C 0.005 175.629 175.510 0.191 0.000 1.024 104 N CA 1.064 54.181 53.050 0.111 0.000 0.893 104 N CB 0.125 38.673 38.487 0.101 0.000 0.980 104 N HN 0.796 nan 8.380 nan 0.000 0.439 105 Y N 1.191 121.503 120.300 0.021 0.000 2.400 105 Y HA 0.393 4.943 4.550 -0.000 0.000 0.335 105 Y C -1.357 174.552 175.900 0.015 0.000 1.066 105 Y CA -1.443 56.671 58.100 0.024 0.000 1.285 105 Y CB 0.436 38.918 38.460 0.037 0.000 1.103 105 Y HN -0.010 nan 8.280 nan 0.000 0.490 106 N N 7.921 126.424 118.700 -0.328 0.000 2.696 106 N HA 0.154 4.894 4.740 -0.000 0.000 0.308 106 N C -2.412 172.885 175.510 -0.355 0.000 1.915 106 N CA -1.222 51.651 53.050 -0.294 0.000 0.906 106 N CB 1.056 39.461 38.487 -0.137 0.000 1.284 106 N HN 0.444 nan 8.380 nan 0.000 0.488 107 P HA -0.136 nan 4.420 nan 0.000 0.216 107 P C 1.316 178.438 177.300 -0.297 0.000 1.157 107 P CA 1.062 63.920 63.100 -0.402 0.000 0.880 107 P CB 0.593 32.053 31.700 -0.401 0.000 0.791 108 I N -1.173 119.230 120.570 -0.277 0.000 2.556 108 I HA -0.037 4.133 4.170 -0.000 0.000 0.251 108 I C 2.495 178.575 176.117 -0.063 0.000 1.105 108 I CA 1.204 62.383 61.300 -0.201 0.000 1.436 108 I CB -2.158 35.718 38.000 -0.205 0.000 1.139 108 I HN -0.020 nan 8.210 nan 0.000 0.438 109 T N 1.811 116.336 114.554 -0.047 0.000 2.759 109 T HA -0.204 4.146 4.350 -0.000 0.000 0.269 109 T C 1.696 176.454 174.700 0.097 0.000 1.042 109 T CA 1.870 63.994 62.100 0.041 0.000 1.140 109 T CB -0.187 68.595 68.868 -0.144 0.000 0.864 109 T HN 0.557 nan 8.240 nan 0.000 0.455 110 E N 0.506 120.686 120.200 -0.033 0.000 2.265 110 E HA -0.129 4.221 4.350 -0.000 0.000 0.196 110 E C 1.750 178.289 176.600 -0.102 0.000 0.996 110 E CA 0.826 57.205 56.400 -0.034 0.000 0.832 110 E CB -0.094 29.563 29.700 -0.073 0.000 0.756 110 E HN 0.333 nan 8.360 nan 0.000 0.491 111 K N 0.252 120.507 120.400 -0.242 0.000 2.426 111 K HA 0.020 4.340 4.320 -0.000 0.000 0.193 111 K C 0.315 176.540 176.600 -0.626 0.000 1.028 111 K CA 0.570 56.586 56.287 -0.453 0.000 1.047 111 K CB 0.135 32.223 32.500 -0.687 0.000 0.821 111 K HN 0.448 nan 8.250 nan 0.000 0.513 112 H N -0.523 118.558 119.070 0.018 0.000 2.567 112 H HA 0.074 4.630 4.556 0.000 0.000 0.267 112 H C 1.332 176.556 175.328 -0.174 0.000 1.148 112 H CA -0.301 55.735 56.048 -0.019 0.000 1.031 112 H CB 0.708 30.499 29.762 0.049 0.000 1.691 112 H HN -0.125 nan 8.280 nan 0.000 0.588 113 V N 1.503 121.331 119.914 -0.142 0.000 2.332 113 V HA -0.301 3.819 4.120 -0.000 0.000 0.248 113 V C 1.975 177.869 176.094 -0.333 0.000 1.055 113 V CA 2.681 64.754 62.300 -0.379 0.000 1.038 113 V CB -0.092 31.639 31.823 -0.153 0.000 0.651 113 V HN 0.618 nan 8.190 nan 0.000 0.450 114 D N 0.396 120.694 120.400 -0.170 0.000 2.097 114 D HA -0.191 4.449 4.640 -0.000 0.000 0.195 114 D C 2.003 178.233 176.300 -0.116 0.000 0.989 114 D CA 2.449 56.378 54.000 -0.117 0.000 0.827 114 D CB -1.118 39.642 40.800 -0.067 0.000 0.966 114 D HN 0.639 nan 8.370 nan 0.000 0.456 115 T N -4.236 110.262 114.554 -0.093 0.000 3.014 115 T HA 0.458 4.808 4.350 -0.000 0.000 0.250 115 T C 1.201 175.842 174.700 -0.097 0.000 1.060 115 T CA 0.423 62.480 62.100 -0.071 0.000 1.040 115 T CB 0.090 68.948 68.868 -0.018 0.000 0.971 115 T HN 0.615 nan 8.240 nan 0.000 0.497 116 G N 1.168 109.865 108.800 -0.172 0.000 2.728 116 G HA2 0.030 3.990 3.960 -0.000 0.000 0.294 116 G HA3 0.030 3.990 3.960 -0.000 0.000 0.294 116 G C -0.855 174.073 174.900 0.047 0.000 1.342 116 G CA -0.364 44.664 45.100 -0.119 0.000 0.866 116 G HN 0.633 nan 8.290 nan 0.000 0.534 117 M N 0.226 119.912 119.600 0.144 0.000 2.531 117 M HA 0.519 4.999 4.480 -0.000 0.000 0.286 117 M C 0.614 176.936 176.300 0.037 0.000 1.232 117 M CA -0.355 54.976 55.300 0.051 0.000 0.877 117 M CB 2.603 35.251 32.600 0.081 0.000 1.726 117 M HN 1.162 nan 8.290 nan 0.000 0.463 118 T N -1.289 113.264 114.554 -0.002 0.000 2.828 118 T HA 0.426 4.776 4.350 -0.000 0.000 0.290 118 T C 1.038 175.742 174.700 0.007 0.000 1.019 118 T CA -0.715 61.391 62.100 0.010 0.000 1.031 118 T CB 0.685 69.559 68.868 0.010 0.000 1.001 118 T HN 0.643 nan 8.240 nan 0.000 0.531 119 L N 0.439 121.671 121.223 0.015 0.000 2.079 119 L HA -0.062 4.278 4.340 -0.000 0.000 0.210 119 L C 3.014 179.880 176.870 -0.007 0.000 1.081 119 L CA 1.584 56.425 54.840 0.001 0.000 0.752 119 L CB -0.562 41.508 42.059 0.017 0.000 0.896 119 L HN 0.832 nan 8.230 nan 0.000 0.433 120 K N 0.457 120.886 120.400 0.049 0.000 2.097 120 K HA -0.212 4.108 4.320 -0.000 0.000 0.206 120 K C 1.877 178.491 176.600 0.023 0.000 1.049 120 K CA 1.577 57.940 56.287 0.127 0.000 0.933 120 K CB 0.065 32.683 32.500 0.197 0.000 0.717 120 K HN 0.390 nan 8.250 nan 0.000 0.442 121 E N 0.476 120.668 120.200 -0.015 0.000 2.107 121 E HA -0.135 4.215 4.350 -0.000 0.000 0.191 121 E C 2.111 178.633 176.600 -0.130 0.000 0.982 121 E CA 0.859 57.222 56.400 -0.060 0.000 0.809 121 E CB 0.005 29.664 29.700 -0.069 0.000 0.756 121 E HN 0.266 nan 8.360 nan 0.000 0.459 122 L N 0.722 121.871 121.223 -0.124 0.000 2.017 122 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 122 L C 2.611 179.332 176.870 -0.249 0.000 1.073 122 L CA 1.029 55.779 54.840 -0.150 0.000 0.745 122 L CB -0.469 41.522 42.059 -0.113 0.000 0.894 122 L HN 0.153 nan 8.230 nan 0.000 0.432 123 A N -0.456 122.149 122.820 -0.359 0.000 1.908 123 A HA -0.296 4.024 4.320 -0.000 0.000 0.218 123 A C 2.136 179.154 177.584 -0.943 0.000 1.181 123 A CA 2.117 53.771 52.037 -0.639 0.000 0.627 123 A CB -0.680 17.815 19.000 -0.843 0.000 0.818 123 A HN 0.477 nan 8.150 nan 0.000 0.445 124 D N -0.092 119.741 120.400 -0.945 0.000 2.097 124 D HA -0.093 4.547 4.640 -0.000 0.000 0.195 124 D C 2.169 178.297 176.300 -0.288 0.000 0.989 124 D CA 1.478 55.006 54.000 -0.787 0.000 0.827 124 D CB -0.111 40.530 40.800 -0.266 0.000 0.966 124 D HN 0.330 nan 8.370 nan 0.000 0.456 125 A N 0.330 123.050 122.820 -0.168 0.000 1.902 125 A HA -0.144 4.176 4.320 -0.000 0.000 0.217 125 A C 2.419 179.999 177.584 -0.007 0.000 1.181 125 A CA 2.106 54.129 52.037 -0.024 0.000 0.623 125 A CB -0.838 18.116 19.000 -0.075 0.000 0.818 125 A HN 0.299 nan 8.150 nan 0.000 0.443 126 S N -0.472 115.160 115.700 -0.113 0.000 2.353 126 S HA -0.122 4.348 4.470 -0.000 0.000 0.222 126 S C 1.957 176.520 174.600 -0.061 0.000 1.035 126 S CA 1.634 59.784 58.200 -0.084 0.000 1.025 126 S CB -0.468 62.645 63.200 -0.144 0.000 0.902 126 S HN 0.482 nan 8.310 nan 0.000 0.440 127 L N 0.490 121.633 121.223 -0.134 0.000 2.044 127 L HA 0.005 4.345 4.340 -0.000 0.000 0.205 127 L C 2.813 179.668 176.870 -0.025 0.000 1.075 127 L CA 1.249 56.042 54.840 -0.077 0.000 0.747 127 L CB -0.438 41.570 42.059 -0.084 0.000 0.903 127 L HN 0.257 nan 8.230 nan 0.000 0.435 128 R N -1.580 118.907 120.500 -0.021 0.000 2.210 128 R HA 0.000 4.340 4.340 -0.000 0.000 0.203 128 R C 1.365 177.497 176.300 -0.280 0.000 1.010 128 R CA 0.723 56.769 56.100 -0.091 0.000 1.008 128 R CB 0.140 30.417 30.300 -0.038 0.000 0.923 128 R HN 0.327 nan 8.270 nan 0.000 0.469 129 Y N -0.496 119.819 120.300 0.025 0.000 2.445 129 Y HA 0.190 4.740 4.550 0.000 0.000 0.247 129 Y C 0.807 176.795 175.900 0.146 0.000 1.129 129 Y CA -0.266 57.876 58.100 0.070 0.000 1.251 129 Y CB 0.971 39.441 38.460 0.017 0.000 1.176 129 Y HN -0.129 nan 8.280 nan 0.000 0.522 130 S N 1.628 117.441 115.700 0.188 0.000 3.682 130 S HA -0.218 4.252 4.470 -0.000 0.000 0.354 130 S C -0.247 174.515 174.600 0.269 0.000 1.034 130 S CA 0.459 58.770 58.200 0.186 0.000 1.084 130 S CB -1.356 61.941 63.200 0.163 0.000 0.903 130 S HN 0.536 nan 8.310 nan 0.000 0.470 131 D N 0.816 121.305 120.400 0.149 0.000 2.401 131 D HA 0.137 4.777 4.640 -0.000 0.000 0.254 131 D C 1.291 177.621 176.300 0.050 0.000 1.192 131 D CA -0.143 53.879 54.000 0.036 0.000 0.885 131 D CB 0.445 41.212 40.800 -0.054 0.000 1.147 131 D HN 0.404 nan 8.370 nan 0.000 0.478 132 N N 3.038 121.791 118.700 0.089 0.000 2.171 132 N HA -0.108 4.632 4.740 -0.000 0.000 0.184 132 N C 1.550 177.071 175.510 0.020 0.000 1.021 132 N CA 1.165 54.267 53.050 0.087 0.000 0.854 132 N CB -0.281 38.291 38.487 0.141 0.000 0.994 132 N HN 0.550 nan 8.380 nan 0.000 0.426 133 A N 1.008 123.804 122.820 -0.040 0.000 1.902 133 A HA 0.015 4.335 4.320 -0.000 0.000 0.217 133 A C 2.340 179.838 177.584 -0.144 0.000 1.181 133 A CA 1.908 53.880 52.037 -0.109 0.000 0.623 133 A CB -0.879 18.012 19.000 -0.181 0.000 0.818 133 A HN 0.300 nan 8.150 nan 0.000 0.443 134 A N -0.558 122.179 122.820 -0.139 0.000 1.908 134 A HA -0.244 4.076 4.320 -0.000 0.000 0.218 134 A C 2.166 179.697 177.584 -0.089 0.000 1.181 134 A CA 2.262 54.215 52.037 -0.140 0.000 0.627 134 A CB -0.558 18.367 19.000 -0.126 0.000 0.818 134 A HN 0.624 nan 8.150 nan 0.000 0.445 135 Q N 0.289 120.063 119.800 -0.043 0.000 2.050 135 Q HA -0.174 4.166 4.340 -0.000 0.000 0.202 135 Q C 1.710 177.734 176.000 0.040 0.000 0.980 135 Q CA 2.211 58.007 55.803 -0.011 0.000 0.840 135 Q CB -0.384 28.359 28.738 0.008 0.000 0.898 135 Q HN 0.601 nan 8.270 nan 0.000 0.424 136 N N -0.354 118.394 118.700 0.079 0.000 2.166 136 N HA -0.111 4.629 4.740 -0.000 0.000 0.186 136 N C 1.269 176.842 175.510 0.104 0.000 1.019 136 N CA 0.943 54.103 53.050 0.184 0.000 0.856 136 N CB -0.232 38.313 38.487 0.097 0.000 0.993 136 N HN 0.220 nan 8.380 nan 0.000 0.426 137 L N 0.978 122.193 121.223 -0.014 0.000 2.072 137 L HA 0.064 4.404 4.340 -0.000 0.000 0.205 137 L C 2.096 178.966 176.870 -0.000 0.000 1.079 137 L CA 0.970 55.787 54.840 -0.039 0.000 0.752 137 L CB -0.963 41.017 42.059 -0.132 0.000 0.906 137 L HN 0.148 nan 8.230 nan 0.000 0.436 138 I N -1.235 119.326 120.570 -0.016 0.000 2.179 138 I HA -0.339 3.831 4.170 -0.000 0.000 0.242 138 I C 2.491 178.618 176.117 0.016 0.000 1.088 138 I CA 1.013 62.303 61.300 -0.017 0.000 1.357 138 I CB -0.236 37.731 38.000 -0.055 0.000 1.051 138 I HN 0.198 nan 8.210 nan 0.000 0.409 139 L N 0.602 121.855 121.223 0.050 0.000 2.013 139 L HA -0.275 4.065 4.340 -0.000 0.000 0.212 139 L C 2.655 179.606 176.870 0.135 0.000 1.073 139 L CA 1.704 56.585 54.840 0.069 0.000 0.753 139 L CB -0.462 41.644 42.059 0.079 0.000 0.890 139 L HN 0.246 nan 8.230 nan 0.000 0.432 140 K N -0.780 119.739 120.400 0.200 0.000 2.147 140 K HA -0.197 4.123 4.320 -0.000 0.000 0.205 140 K C 2.076 178.727 176.600 0.085 0.000 1.049 140 K CA 0.991 57.374 56.287 0.161 0.000 0.936 140 K CB -0.035 32.525 32.500 0.099 0.000 0.722 140 K HN 0.366 nan 8.250 nan 0.000 0.446 141 Q N 0.527 120.360 119.800 0.056 0.000 2.119 141 Q HA -0.104 4.236 4.340 -0.000 0.000 0.201 141 Q C 2.028 178.046 176.000 0.031 0.000 0.972 141 Q CA 1.074 56.898 55.803 0.035 0.000 0.847 141 Q CB -0.096 28.655 28.738 0.022 0.000 0.903 141 Q HN 0.549 nan 8.270 nan 0.000 0.433 142 I N -4.152 116.434 120.570 0.027 0.000 3.793 142 I HA 0.332 4.502 4.170 -0.000 0.000 0.315 142 I C 0.775 176.906 176.117 0.023 0.000 1.275 142 I CA 0.865 62.175 61.300 0.017 0.000 1.214 142 I CB -0.001 37.997 38.000 -0.003 0.000 1.018 142 I HN 0.185 nan 8.210 nan 0.000 0.439 143 G N 0.995 109.819 108.800 0.041 0.000 2.163 143 G HA2 0.051 4.011 3.960 -0.000 0.000 0.213 143 G HA3 0.051 4.011 3.960 -0.000 0.000 0.213 143 G C 0.602 175.533 174.900 0.053 0.000 0.991 143 G CA -0.190 44.938 45.100 0.047 0.000 0.653 143 G HN 1.497 nan 8.290 nan 0.000 0.518 144 G N -0.934 107.897 108.800 0.051 0.000 2.756 144 G HA2 0.227 4.187 3.960 -0.000 0.000 0.678 144 G HA3 0.227 4.187 3.960 -0.000 0.000 0.678 144 G C -0.926 173.888 174.900 -0.142 0.000 1.349 144 G CA 0.205 45.296 45.100 -0.016 0.000 0.847 144 G HN 0.617 nan 8.290 nan 0.000 0.548 145 P HA -0.036 nan 4.420 nan 0.000 0.216 145 P C 1.473 178.715 177.300 -0.096 0.000 1.150 145 P CA 1.788 64.753 63.100 -0.226 0.000 0.837 145 P CB 0.138 31.658 31.700 -0.300 0.000 0.786 146 E N -0.311 119.852 120.200 -0.062 0.000 2.110 146 E HA -0.142 4.208 4.350 -0.000 0.000 0.193 146 E C 2.192 178.785 176.600 -0.011 0.000 0.988 146 E CA 1.437 57.825 56.400 -0.020 0.000 0.804 146 E CB -0.900 28.799 29.700 -0.001 0.000 0.745 146 E HN 0.116 nan 8.360 nan 0.000 0.458 147 S N -0.752 114.940 115.700 -0.013 0.000 2.406 147 S HA -0.089 4.381 4.470 -0.000 0.000 0.228 147 S C 1.888 176.485 174.600 -0.006 0.000 1.020 147 S CA 0.863 59.062 58.200 -0.001 0.000 0.965 147 S CB -0.282 62.922 63.200 0.008 0.000 0.798 147 S HN 0.312 nan 8.310 nan 0.000 0.488 148 L N 2.126 123.332 121.223 -0.028 0.000 2.046 148 L HA 0.069 4.409 4.340 -0.000 0.000 0.208 148 L C 2.345 179.210 176.870 -0.009 0.000 1.077 148 L CA 2.164 56.984 54.840 -0.033 0.000 0.747 148 L CB -0.947 41.065 42.059 -0.077 0.000 0.896 148 L HN 0.335 nan 8.230 nan 0.000 0.432 149 K N -0.386 120.009 120.400 -0.008 0.000 1.991 149 K HA -0.266 4.054 4.320 -0.000 0.000 0.212 149 K C 2.350 178.962 176.600 0.019 0.000 1.049 149 K CA 1.787 58.081 56.287 0.011 0.000 0.932 149 K CB -0.288 32.220 32.500 0.012 0.000 0.717 149 K HN 0.224 nan 8.250 nan 0.000 0.441 150 K N 0.506 120.915 120.400 0.015 0.000 2.074 150 K HA -0.196 4.124 4.320 -0.000 0.000 0.209 150 K C 1.856 178.473 176.600 0.028 0.000 1.048 150 K CA 1.706 58.004 56.287 0.018 0.000 0.926 150 K CB -0.015 32.494 32.500 0.015 0.000 0.713 150 K HN 0.237 nan 8.250 nan 0.000 0.444 151 E N 0.688 120.911 120.200 0.038 0.000 2.106 151 E HA -0.122 4.228 4.350 -0.000 0.000 0.192 151 E C 2.193 178.846 176.600 0.089 0.000 0.984 151 E CA 0.650 57.090 56.400 0.067 0.000 0.806 151 E CB -0.160 29.591 29.700 0.084 0.000 0.750 151 E HN 0.355 nan 8.360 nan 0.000 0.458 152 L N 0.549 121.820 121.223 0.081 0.000 2.056 152 L HA -0.131 4.209 4.340 -0.000 0.000 0.207 152 L C 2.577 179.468 176.870 0.034 0.000 1.078 152 L CA 0.831 55.721 54.840 0.084 0.000 0.749 152 L CB -0.317 41.785 42.059 0.072 0.000 0.901 152 L HN 0.006 nan 8.230 nan 0.000 0.433 153 R N 0.661 121.176 120.500 0.025 0.000 2.083 153 R HA -0.215 4.125 4.340 -0.000 0.000 0.237 153 R C 2.154 178.453 176.300 -0.001 0.000 1.137 153 R CA 1.483 57.589 56.100 0.009 0.000 0.951 153 R CB -0.734 29.572 30.300 0.009 0.000 0.851 153 R HN 0.366 nan 8.270 nan 0.000 0.434 154 K N 1.549 121.952 120.400 0.006 0.000 2.160 154 K HA -0.154 4.166 4.320 -0.000 0.000 0.206 154 K C 1.958 178.542 176.600 -0.027 0.000 1.047 154 K CA 1.745 58.030 56.287 -0.003 0.000 0.930 154 K CB -0.231 32.275 32.500 0.010 0.000 0.720 154 K HN 0.339 nan 8.250 nan 0.000 0.450 155 I N -3.602 116.944 120.570 -0.041 0.000 3.564 155 I HA 0.288 4.458 4.170 -0.000 0.000 0.294 155 I C 0.961 177.021 176.117 -0.094 0.000 1.289 155 I CA 0.669 61.904 61.300 -0.108 0.000 1.325 155 I CB 0.576 38.428 38.000 -0.247 0.000 1.039 155 I HN 0.273 nan 8.210 nan 0.000 0.474 156 G N 0.911 109.678 108.800 -0.054 0.000 2.184 156 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.206 156 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.206 156 G C -0.175 174.703 174.900 -0.037 0.000 0.995 156 G CA 0.110 45.182 45.100 -0.047 0.000 0.651 156 G HN 0.522 nan 8.290 nan 0.000 0.511 157 D N 0.733 121.117 120.400 -0.026 0.000 2.411 157 D HA 0.498 5.138 4.640 -0.000 0.000 0.225 157 D C 0.872 177.172 176.300 -0.001 0.000 1.156 157 D CA -0.340 53.653 54.000 -0.010 0.000 0.874 157 D CB 0.964 41.769 40.800 0.008 0.000 1.034 157 D HN 0.266 nan 8.370 nan 0.000 0.502 158 E N 2.139 122.334 120.200 -0.008 0.000 2.463 158 E HA 0.044 4.394 4.350 -0.000 0.000 0.193 158 E C 1.304 177.906 176.600 0.002 0.000 1.041 158 E CA -0.100 56.298 56.400 -0.004 0.000 0.879 158 E CB 0.624 30.318 29.700 -0.011 0.000 0.997 158 E HN 0.380 nan 8.360 nan 0.000 0.478 159 V N -1.421 118.498 119.914 0.009 0.000 2.690 159 V HA 0.117 4.237 4.120 -0.000 0.000 0.240 159 V C 0.693 176.821 176.094 0.056 0.000 1.078 159 V CA 0.552 62.863 62.300 0.019 0.000 1.102 159 V CB 0.333 32.156 31.823 0.000 0.000 0.800 159 V HN 0.033 nan 8.190 nan 0.000 0.479 160 T N 3.564 118.168 114.554 0.084 0.000 2.908 160 T HA 0.068 4.418 4.350 -0.000 0.000 0.301 160 T C 0.133 174.933 174.700 0.167 0.000 1.019 160 T CA 0.578 62.777 62.100 0.166 0.000 1.152 160 T CB -0.334 68.604 68.868 0.117 0.000 0.966 160 T HN 0.529 nan 8.240 nan 0.000 0.540 161 N N 4.430 123.283 118.700 0.256 0.000 2.804 161 N HA 0.236 4.976 4.740 -0.000 0.000 0.251 161 N C -2.914 172.738 175.510 0.238 0.000 1.250 161 N CA -1.514 51.639 53.050 0.172 0.000 0.820 161 N CB 1.475 40.000 38.487 0.063 0.000 1.156 161 N HN 0.288 nan 8.380 nan 0.000 0.512 162 P HA 0.239 nan 4.420 nan 0.000 0.276 162 P C 0.044 177.392 177.300 0.080 0.000 1.230 162 P CA 0.234 63.481 63.100 0.245 0.000 0.776 162 P CB 1.694 33.441 31.700 0.078 0.000 0.888 163 E N 1.078 121.307 120.200 0.049 0.000 2.614 163 E HA 0.158 4.508 4.350 -0.000 0.000 0.201 163 E C 0.211 176.780 176.600 -0.052 0.000 0.889 163 E CA 0.098 56.490 56.400 -0.012 0.000 1.564 163 E CB 0.662 30.361 29.700 -0.002 0.000 1.623 163 E HN 0.279 nan 8.360 nan 0.000 0.898 164 R N -0.744 119.731 120.500 -0.042 0.000 2.902 164 R HA 0.514 4.854 4.340 -0.000 0.000 0.258 164 R C -0.840 175.390 176.300 -0.116 0.000 1.071 164 R CA -0.834 55.252 56.100 -0.023 0.000 1.024 164 R CB 1.040 31.376 30.300 0.060 0.000 1.184 164 R HN -0.152 nan 8.270 nan 0.000 0.492 165 F N 0.480 120.461 119.950 0.051 0.000 2.375 165 F HA 0.221 4.748 4.527 0.000 0.000 0.317 165 F C 1.086 176.916 175.800 0.049 0.000 1.124 165 F CA -0.372 57.654 58.000 0.043 0.000 1.050 165 F CB 0.712 39.727 39.000 0.026 0.000 1.314 165 F HN 0.131 nan 8.300 nan 0.000 0.511 166 E N 2.348 122.711 120.200 0.273 0.000 2.354 166 E HA 0.128 4.478 4.350 -0.000 0.000 0.269 166 E C -1.795 174.895 176.600 0.150 0.000 1.036 166 E CA -1.367 55.136 56.400 0.170 0.000 0.876 166 E CB 1.030 30.813 29.700 0.139 0.000 1.009 166 E HN 0.238 nan 8.360 nan 0.000 0.416 167 P HA 0.007 nan 4.420 nan 0.000 0.267 167 P C 0.602 177.959 177.300 0.094 0.000 1.289 167 P CA 0.277 63.439 63.100 0.103 0.000 0.866 167 P CB 0.571 32.324 31.700 0.088 0.000 1.309 168 E N 1.836 122.095 120.200 0.098 0.000 2.219 168 E HA -0.188 4.162 4.350 -0.000 0.000 0.198 168 E C 1.853 178.496 176.600 0.071 0.000 0.998 168 E CA 1.117 57.566 56.400 0.082 0.000 0.818 168 E CB -1.869 27.882 29.700 0.084 0.000 0.741 168 E HN 0.319 nan 8.360 nan 0.000 0.477 169 L N -0.234 121.040 121.223 0.084 0.000 2.261 169 L HA -0.041 4.299 4.340 -0.000 0.000 0.216 169 L C 1.298 178.185 176.870 0.030 0.000 1.114 169 L CA 1.947 56.822 54.840 0.060 0.000 0.777 169 L CB -1.327 40.804 42.059 0.119 0.000 0.910 169 L HN -0.097 nan 8.230 nan 0.000 0.440 170 N N -0.158 118.575 118.700 0.055 0.000 2.515 170 N HA -0.070 4.670 4.740 -0.000 0.000 0.185 170 N C 0.329 175.871 175.510 0.053 0.000 1.109 170 N CA 0.490 53.571 53.050 0.052 0.000 0.903 170 N CB -0.084 38.443 38.487 0.066 0.000 0.969 170 N HN 0.450 nan 8.380 nan 0.000 0.450 171 E N 1.534 121.762 120.200 0.048 0.000 1.998 171 E HA 0.195 4.545 4.350 -0.000 0.000 0.257 171 E C -1.419 175.210 176.600 0.049 0.000 1.038 171 E CA -0.419 56.021 56.400 0.066 0.000 0.869 171 E CB 0.094 29.829 29.700 0.060 0.000 1.135 171 E HN -0.150 nan 8.360 nan 0.000 0.430 172 V N 4.846 124.797 119.914 0.061 0.000 2.487 172 V HA 0.411 4.531 4.120 -0.000 0.000 0.298 172 V C -0.153 175.929 176.094 -0.020 0.000 1.028 172 V CA -1.142 61.153 62.300 -0.009 0.000 0.860 172 V CB 1.789 33.563 31.823 -0.081 0.000 0.991 172 V HN 0.577 nan 8.190 nan 0.000 0.427 173 N N 5.030 123.689 118.700 -0.068 0.000 2.508 173 N HA 0.424 5.164 4.740 -0.000 0.000 0.285 173 N C -2.611 172.709 175.510 -0.317 0.000 1.144 173 N CA -1.455 51.483 53.050 -0.186 0.000 0.978 173 N CB 1.425 39.883 38.487 -0.048 0.000 1.180 173 N HN 0.383 nan 8.380 nan 0.000 0.484 174 P HA 0.013 nan 4.420 nan 0.000 0.264 174 P C 0.764 177.929 177.300 -0.225 0.000 1.193 174 P CA 0.643 63.517 63.100 -0.378 0.000 0.763 174 P CB 0.481 31.939 31.700 -0.403 0.000 0.810 175 G N 2.592 111.274 108.800 -0.197 0.000 2.317 175 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.227 175 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.227 175 G C 0.030 174.856 174.900 -0.123 0.000 1.042 175 G CA -0.238 44.777 45.100 -0.141 0.000 0.623 175 G HN 0.592 nan 8.290 nan 0.000 0.509 176 E N 0.980 121.104 120.200 -0.126 0.000 2.398 176 E HA 0.414 4.764 4.350 -0.000 0.000 0.263 176 E C 1.379 177.911 176.600 -0.114 0.000 1.046 176 E CA 0.582 56.920 56.400 -0.103 0.000 0.908 176 E CB 0.681 30.326 29.700 -0.092 0.000 0.963 176 E HN 0.478 nan 8.360 nan 0.000 0.431 177 T N -1.780 112.718 114.554 -0.094 0.000 3.010 177 T HA -0.087 4.263 4.350 -0.000 0.000 0.257 177 T C 0.708 175.345 174.700 -0.105 0.000 1.020 177 T CA -0.499 61.544 62.100 -0.096 0.000 0.938 177 T CB 0.286 69.114 68.868 -0.068 0.000 1.049 177 T HN 0.449 nan 8.240 nan 0.000 0.522 178 Q N 2.460 122.201 119.800 -0.099 0.000 2.337 178 Q HA 0.027 4.367 4.340 -0.000 0.000 0.270 178 Q C -0.823 175.057 176.000 -0.200 0.000 1.002 178 Q CA 0.533 56.276 55.803 -0.100 0.000 0.888 178 Q CB 0.064 28.765 28.738 -0.061 0.000 1.222 178 Q HN 0.402 nan 8.270 nan 0.000 0.400 179 D N 1.764 122.017 120.400 -0.245 0.000 2.723 179 D HA -0.140 4.500 4.640 -0.000 0.000 0.236 179 D C -0.576 174.994 176.300 -1.218 0.000 1.138 179 D CA 1.538 55.126 54.000 -0.687 0.000 0.676 179 D CB -1.656 38.873 40.800 -0.452 0.000 1.069 179 D HN 0.828 nan 8.370 nan 0.000 0.430 180 T N -4.185 109.970 114.554 -0.666 0.000 2.887 180 T HA 0.770 5.120 4.350 -0.000 0.000 0.292 180 T C -0.097 174.588 174.700 -0.025 0.000 1.087 180 T CA -0.490 61.367 62.100 -0.404 0.000 1.009 180 T CB 3.330 72.087 68.868 -0.186 0.000 1.203 180 T HN 0.048 nan 8.240 nan 0.000 0.518 181 S N -0.609 115.159 115.700 0.114 0.000 2.843 181 S HA 0.850 5.320 4.470 -0.000 0.000 0.301 181 S C -1.177 173.509 174.600 0.145 0.000 1.206 181 S CA -0.177 58.136 58.200 0.188 0.000 0.875 181 S CB 1.191 64.582 63.200 0.319 0.000 1.248 181 S HN 1.467 nan 8.310 nan 0.000 0.555 182 T N -1.123 113.500 114.554 0.114 0.000 2.901 182 T HA 0.766 5.116 4.350 -0.000 0.000 0.293 182 T C 1.129 175.876 174.700 0.078 0.000 1.084 182 T CA -0.035 62.132 62.100 0.112 0.000 1.008 182 T CB 1.117 70.005 68.868 0.033 0.000 1.170 182 T HN 0.942 nan 8.240 nan 0.000 0.509 183 A N 1.102 123.970 122.820 0.079 0.000 1.908 183 A HA -0.090 4.230 4.320 -0.000 0.000 0.218 183 A C 2.390 179.996 177.584 0.037 0.000 1.181 183 A CA 1.940 54.013 52.037 0.060 0.000 0.627 183 A CB -0.918 18.130 19.000 0.080 0.000 0.818 183 A HN 0.938 nan 8.150 nan 0.000 0.445 184 R N -0.446 119.975 120.500 -0.132 0.000 2.073 184 R HA -0.108 4.232 4.340 -0.000 0.000 0.234 184 R C 2.310 178.466 176.300 -0.239 0.000 1.134 184 R CA 1.522 57.328 56.100 -0.491 0.000 0.952 184 R CB -0.422 29.448 30.300 -0.717 0.000 0.850 184 R HN 0.441 nan 8.270 nan 0.000 0.433 185 A N 1.082 123.831 122.820 -0.117 0.000 1.898 185 A HA -0.097 4.223 4.320 -0.000 0.000 0.216 185 A C 2.235 179.822 177.584 0.004 0.000 1.181 185 A CA 1.070 53.078 52.037 -0.048 0.000 0.620 185 A CB -0.476 18.518 19.000 -0.011 0.000 0.819 185 A HN 0.334 nan 8.150 nan 0.000 0.442 186 L N -0.381 120.861 121.223 0.031 0.000 2.017 186 L HA -0.157 4.183 4.340 -0.000 0.000 0.208 186 L C 2.717 179.622 176.870 0.060 0.000 1.073 186 L CA 1.530 56.400 54.840 0.049 0.000 0.745 186 L CB -0.631 41.460 42.059 0.053 0.000 0.894 186 L HN 0.419 nan 8.230 nan 0.000 0.432 187 V N -1.436 118.531 119.914 0.088 0.000 2.343 187 V HA -0.253 3.867 4.120 -0.000 0.000 0.247 187 V C 2.320 178.470 176.094 0.094 0.000 1.051 187 V CA 2.540 64.914 62.300 0.122 0.000 1.036 187 V CB -0.550 31.404 31.823 0.218 0.000 0.654 187 V HN 0.482 nan 8.190 nan 0.000 0.451 188 T N 0.501 115.090 114.554 0.059 0.000 2.708 188 T HA -0.155 4.195 4.350 -0.000 0.000 0.266 188 T C 2.108 176.814 174.700 0.011 0.000 1.037 188 T CA 2.092 64.207 62.100 0.025 0.000 1.146 188 T CB -0.472 68.380 68.868 -0.028 0.000 0.865 188 T HN 0.609 nan 8.240 nan 0.000 0.435 189 S N 0.995 116.711 115.700 0.027 0.000 2.368 189 S HA 0.090 4.560 4.470 -0.000 0.000 0.224 189 S C 1.943 176.630 174.600 0.144 0.000 1.029 189 S CA 0.524 58.758 58.200 0.057 0.000 0.988 189 S CB -0.466 62.790 63.200 0.093 0.000 0.838 189 S HN 0.325 nan 8.310 nan 0.000 0.462 190 L N 1.520 122.820 121.223 0.129 0.000 2.017 190 L HA -0.127 4.213 4.340 -0.000 0.000 0.208 190 L C 2.704 179.650 176.870 0.126 0.000 1.073 190 L CA 1.570 56.498 54.840 0.146 0.000 0.745 190 L CB -0.413 41.695 42.059 0.082 0.000 0.894 190 L HN 0.295 nan 8.230 nan 0.000 0.432 191 R N -0.280 120.260 120.500 0.066 0.000 2.103 191 R HA -0.222 4.118 4.340 -0.000 0.000 0.242 191 R C 2.204 178.514 176.300 0.017 0.000 1.142 191 R CA 1.684 57.804 56.100 0.033 0.000 0.960 191 R CB -0.283 30.029 30.300 0.020 0.000 0.858 191 R HN 0.512 nan 8.270 nan 0.000 0.439 192 A N 0.372 123.172 122.820 -0.033 0.000 1.865 192 A HA -0.176 4.144 4.320 -0.000 0.000 0.217 192 A C 1.976 179.465 177.584 -0.158 0.000 1.191 192 A CA 1.462 53.407 52.037 -0.152 0.000 0.623 192 A CB -0.776 18.041 19.000 -0.304 0.000 0.826 192 A HN 0.353 nan 8.150 nan 0.000 0.444 193 F N -0.181 119.780 119.950 0.018 0.000 2.084 193 F HA 0.002 4.529 4.527 0.000 0.000 0.296 193 F C 2.794 178.617 175.800 0.038 0.000 1.111 193 F CA 1.265 59.281 58.000 0.026 0.000 1.224 193 F CB -0.572 38.444 39.000 0.027 0.000 0.991 193 F HN 0.248 nan 8.300 nan 0.000 0.471 194 A N -1.404 121.558 122.820 0.238 0.000 2.021 194 A HA 0.096 4.416 4.320 -0.000 0.000 0.216 194 A C 1.747 179.413 177.584 0.137 0.000 1.163 194 A CA 1.065 53.208 52.037 0.177 0.000 0.676 194 A CB -0.275 18.827 19.000 0.170 0.000 0.818 194 A HN 0.291 nan 8.150 nan 0.000 0.453 195 L N -1.198 120.082 121.223 0.095 0.000 2.717 195 L HA 0.331 4.671 4.340 -0.000 0.000 0.239 195 L C 1.047 177.944 176.870 0.045 0.000 1.086 195 L CA 0.703 55.586 54.840 0.073 0.000 0.897 195 L CB -0.125 41.957 42.059 0.039 0.000 1.214 195 L HN 0.360 nan 8.230 nan 0.000 0.508 196 E N -0.885 119.330 120.200 0.024 0.000 3.078 196 E HA 0.156 4.506 4.350 -0.000 0.000 0.233 196 E C -0.270 176.327 176.600 -0.006 0.000 0.746 196 E CA -0.556 55.843 56.400 -0.002 0.000 1.490 196 E CB 0.488 30.171 29.700 -0.029 0.000 1.807 196 E HN -0.037 nan 8.360 nan 0.000 0.463 197 D N 0.412 120.795 120.400 -0.029 0.000 2.460 197 D HA 0.053 4.693 4.640 -0.000 0.000 0.229 197 D C 0.266 176.539 176.300 -0.044 0.000 1.170 197 D CA 0.144 54.129 54.000 -0.024 0.000 0.827 197 D CB 0.419 41.206 40.800 -0.021 0.000 0.973 197 D HN -0.001 nan 8.370 nan 0.000 0.496 198 K N 0.031 120.381 120.400 -0.083 0.000 2.426 198 K HA 0.232 4.552 4.320 -0.000 0.000 0.193 198 K C 0.648 177.269 176.600 0.035 0.000 1.028 198 K CA 0.108 56.319 56.287 -0.126 0.000 1.047 198 K CB 1.057 33.279 32.500 -0.463 0.000 0.821 198 K HN 0.216 nan 8.250 nan 0.000 0.513 199 L N 1.272 122.534 121.223 0.065 0.000 2.506 199 L HA 0.333 4.673 4.340 -0.000 0.000 0.257 199 L C -2.615 174.292 176.870 0.062 0.000 0.964 199 L CA -2.078 52.825 54.840 0.104 0.000 0.836 199 L CB 3.156 45.323 42.059 0.180 0.000 1.384 199 L HN -0.167 nan 8.230 nan 0.000 0.410 200 P HA 0.104 nan 4.420 nan 0.000 0.274 200 P C 0.513 177.829 177.300 0.028 0.000 1.231 200 P CA -0.340 62.778 63.100 0.031 0.000 0.790 200 P CB 1.174 32.889 31.700 0.025 0.000 0.951 201 S N 1.585 117.295 115.700 0.017 0.000 2.381 201 S HA -0.300 4.170 4.470 -0.000 0.000 0.230 201 S C 1.773 176.371 174.600 -0.004 0.000 1.052 201 S CA 1.873 60.079 58.200 0.010 0.000 1.068 201 S CB -1.313 61.889 63.200 0.002 0.000 0.918 201 S HN 0.728 nan 8.310 nan 0.000 0.448 202 E N 1.578 121.770 120.200 -0.012 0.000 2.204 202 E HA -0.148 4.202 4.350 -0.000 0.000 0.194 202 E C 1.941 178.515 176.600 -0.044 0.000 0.989 202 E CA 1.013 57.393 56.400 -0.033 0.000 0.824 202 E CB -0.128 29.554 29.700 -0.030 0.000 0.756 202 E HN 0.632 nan 8.360 nan 0.000 0.477 203 K N -0.022 120.370 120.400 -0.014 0.000 2.211 203 K HA 0.074 4.394 4.320 -0.000 0.000 0.201 203 K C 2.339 178.937 176.600 -0.003 0.000 1.052 203 K CA 0.318 56.601 56.287 -0.008 0.000 0.973 203 K CB 0.107 32.628 32.500 0.035 0.000 0.766 203 K HN 0.031 nan 8.250 nan 0.000 0.466 204 R N 1.230 121.744 120.500 0.024 0.000 2.081 204 R HA -0.143 4.197 4.340 -0.000 0.000 0.235 204 R C 2.000 178.302 176.300 0.004 0.000 1.131 204 R CA 1.533 57.664 56.100 0.051 0.000 0.960 204 R CB -0.097 30.242 30.300 0.065 0.000 0.856 204 R HN 0.243 nan 8.270 nan 0.000 0.436 205 E N 0.597 120.772 120.200 -0.042 0.000 2.085 205 E HA -0.202 4.148 4.350 -0.000 0.000 0.194 205 E C 2.057 178.543 176.600 -0.190 0.000 0.994 205 E CA 1.133 57.475 56.400 -0.098 0.000 0.801 205 E CB -0.088 29.549 29.700 -0.104 0.000 0.743 205 E HN 0.260 nan 8.360 nan 0.000 0.453 206 L N 0.278 121.341 121.223 -0.266 0.000 1.989 206 L HA -0.217 4.123 4.340 -0.000 0.000 0.211 206 L C 2.554 179.082 176.870 -0.570 0.000 1.071 206 L CA 0.784 55.277 54.840 -0.579 0.000 0.749 206 L CB -0.435 41.268 42.059 -0.593 0.000 0.890 206 L HN 0.248 nan 8.230 nan 0.000 0.431 207 L N 0.185 121.309 121.223 -0.166 0.000 2.013 207 L HA -0.249 4.091 4.340 -0.000 0.000 0.212 207 L C 2.322 179.266 176.870 0.123 0.000 1.073 207 L CA 1.845 56.764 54.840 0.133 0.000 0.753 207 L CB -0.433 41.712 42.059 0.144 0.000 0.890 207 L HN 0.102 nan 8.230 nan 0.000 0.432 208 I N -0.296 120.310 120.570 0.060 0.000 2.226 208 I HA -0.306 3.864 4.170 -0.000 0.000 0.245 208 I C 2.245 178.381 176.117 0.032 0.000 1.100 208 I CA 1.754 63.115 61.300 0.102 0.000 1.374 208 I CB -0.476 37.590 38.000 0.110 0.000 1.057 208 I HN 0.437 nan 8.210 nan 0.000 0.413 209 D N 0.243 120.585 120.400 -0.097 0.000 2.104 209 D HA -0.246 4.394 4.640 -0.000 0.000 0.194 209 D C 2.071 178.373 176.300 0.003 0.000 0.994 209 D CA 1.513 55.437 54.000 -0.127 0.000 0.830 209 D CB -0.084 40.555 40.800 -0.267 0.000 0.959 209 D HN 0.237 nan 8.370 nan 0.000 0.452 210 W N 0.417 121.729 121.300 0.019 0.000 2.335 210 W HA -0.082 4.578 4.660 0.000 0.000 0.311 210 W C 2.425 178.959 176.519 0.025 0.000 1.213 210 W CA 0.616 57.974 57.345 0.022 0.000 1.274 210 W CB -1.048 28.426 29.460 0.022 0.000 1.148 210 W HN 0.211 nan 8.180 nan 0.000 0.498 211 M N -0.092 119.676 119.600 0.280 0.000 2.175 211 M HA -0.173 4.307 4.480 -0.000 0.000 0.264 211 M C 2.052 178.443 176.300 0.152 0.000 1.063 211 M CA 1.507 56.921 55.300 0.189 0.000 1.119 211 M CB -0.522 32.188 32.600 0.183 0.000 1.377 211 M HN -0.163 nan 8.290 nan 0.000 0.415 212 K N 0.055 120.540 120.400 0.142 0.000 2.147 212 K HA -0.119 4.201 4.320 -0.000 0.000 0.205 212 K C 1.394 178.041 176.600 0.078 0.000 1.049 212 K CA 1.046 57.397 56.287 0.107 0.000 0.936 212 K CB -0.049 32.469 32.500 0.030 0.000 0.722 212 K HN 0.373 nan 8.250 nan 0.000 0.446 213 R N 1.072 121.624 120.500 0.085 0.000 2.426 213 R HA 0.059 4.399 4.340 -0.000 0.000 0.263 213 R C 0.124 176.450 176.300 0.042 0.000 0.961 213 R CA -0.369 55.773 56.100 0.069 0.000 1.086 213 R CB -0.201 30.152 30.300 0.087 0.000 1.186 213 R HN 0.108 nan 8.270 nan 0.000 0.537 214 N N 1.444 120.167 118.700 0.038 0.000 2.345 214 N HA -0.099 4.641 4.740 -0.000 0.000 0.243 214 N C 0.996 176.458 175.510 -0.079 0.000 1.246 214 N CA 0.794 53.829 53.050 -0.024 0.000 0.863 214 N CB 0.984 39.475 38.487 0.006 0.000 1.096 214 N HN 0.096 nan 8.380 nan 0.000 0.446 215 T N -2.255 112.187 114.554 -0.187 0.000 3.054 215 T HA 0.035 4.385 4.350 -0.000 0.000 0.255 215 T C 1.209 175.838 174.700 -0.120 0.000 1.035 215 T CA 0.603 62.586 62.100 -0.195 0.000 0.941 215 T CB -0.500 68.123 68.868 -0.409 0.000 1.026 215 T HN 0.579 nan 8.240 nan 0.000 0.533 216 T N -2.164 112.336 114.554 -0.091 0.000 3.069 216 T HA 0.370 4.720 4.350 -0.000 0.000 0.252 216 T C 1.648 176.333 174.700 -0.026 0.000 1.053 216 T CA 0.325 62.400 62.100 -0.043 0.000 0.964 216 T CB 0.033 68.885 68.868 -0.026 0.000 1.005 216 T HN 0.354 nan 8.240 nan 0.000 0.532 217 G N 0.614 109.401 108.800 -0.022 0.000 3.605 217 G HA2 0.259 4.219 3.960 -0.000 0.000 0.277 217 G HA3 0.259 4.219 3.960 -0.000 0.000 0.277 217 G C 0.323 175.220 174.900 -0.005 0.000 1.093 217 G CA -0.259 44.833 45.100 -0.015 0.000 0.821 217 G HN 0.401 nan 8.290 nan 0.000 0.532 218 D N 1.173 121.573 120.400 -0.001 0.000 2.149 218 D HA -0.052 4.588 4.640 -0.000 0.000 0.198 218 D C 2.479 178.783 176.300 0.005 0.000 0.990 218 D CA 1.407 55.411 54.000 0.007 0.000 0.839 218 D CB 0.200 41.006 40.800 0.010 0.000 0.948 218 D HN 0.343 nan 8.370 nan 0.000 0.460 219 A N -0.848 121.974 122.820 0.004 0.000 2.275 219 A HA 0.220 4.540 4.320 -0.000 0.000 0.212 219 A C 1.038 178.613 177.584 -0.015 0.000 1.201 219 A CA 0.229 52.267 52.037 0.003 0.000 0.843 219 A CB 0.038 19.049 19.000 0.017 0.000 0.873 219 A HN 0.034 nan 8.150 nan 0.000 0.492 220 L N -1.350 119.858 121.223 -0.024 0.000 2.617 220 L HA 0.384 4.724 4.340 -0.000 0.000 0.193 220 L C 1.997 178.843 176.870 -0.040 0.000 1.655 220 L CA 0.152 54.965 54.840 -0.045 0.000 3.079 220 L CB -0.880 41.143 42.059 -0.060 0.000 2.896 220 L HN 0.172 nan 8.230 nan 0.000 0.876 221 I N -0.220 120.327 120.570 -0.038 0.000 2.185 221 I HA -0.347 3.823 4.170 -0.000 0.000 0.246 221 I C 2.677 178.785 176.117 -0.015 0.000 1.088 221 I CA 1.447 62.730 61.300 -0.029 0.000 1.347 221 I CB -0.324 37.663 38.000 -0.021 0.000 1.041 221 I HN 0.385 nan 8.210 nan 0.000 0.415 222 R N 0.565 121.065 120.500 0.001 0.000 2.117 222 R HA -0.185 4.155 4.340 -0.000 0.000 0.243 222 R C 2.270 178.571 176.300 0.001 0.000 1.143 222 R CA 1.595 57.705 56.100 0.018 0.000 0.968 222 R CB -0.440 29.877 30.300 0.027 0.000 0.863 222 R HN 0.412 nan 8.270 nan 0.000 0.444 223 A N -0.017 122.796 122.820 -0.012 0.000 2.167 223 A HA 0.045 4.365 4.320 -0.000 0.000 0.214 223 A C 1.862 179.423 177.584 -0.040 0.000 1.151 223 A CA 1.189 53.215 52.037 -0.019 0.000 0.735 223 A CB -0.062 18.930 19.000 -0.013 0.000 0.802 223 A HN 0.433 nan 8.150 nan 0.000 0.467 224 G N -1.196 107.572 108.800 -0.053 0.000 3.233 224 G HA2 0.423 4.383 3.960 -0.000 0.000 0.234 224 G HA3 0.423 4.383 3.960 -0.000 0.000 0.234 224 G C 0.005 174.826 174.900 -0.133 0.000 1.137 224 G CA 0.164 45.216 45.100 -0.080 0.000 0.763 224 G HN 0.191 nan 8.290 nan 0.000 0.549 225 V N 1.191 121.027 119.914 -0.131 0.000 2.667 225 V HA 0.434 4.553 4.120 -0.000 0.000 0.308 225 V C -2.029 173.916 176.094 -0.248 0.000 1.048 225 V CA -1.671 60.486 62.300 -0.238 0.000 0.928 225 V CB 2.454 34.223 31.823 -0.089 0.000 1.004 225 V HN 0.024 nan 8.190 nan 0.000 0.444 226 P HA 0.169 nan 4.420 nan 0.000 0.272 226 P C -0.517 176.781 177.300 -0.004 0.000 1.230 226 P CA -0.430 62.492 63.100 -0.297 0.000 0.788 226 P CB 0.381 31.788 31.700 -0.488 0.000 0.949 227 D N 0.495 120.941 120.400 0.076 0.000 2.443 227 D HA 0.174 4.814 4.640 -0.000 0.000 0.239 227 D C 1.395 177.852 176.300 0.263 0.000 1.136 227 D CA 1.849 55.932 54.000 0.139 0.000 0.879 227 D CB 0.429 41.282 40.800 0.088 0.000 1.195 227 D HN 0.711 nan 8.370 nan 0.000 0.443 228 G N 2.407 111.340 108.800 0.221 0.000 2.176 228 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.253 228 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.253 228 G C -0.312 174.724 174.900 0.227 0.000 0.979 228 G CA -0.201 45.012 45.100 0.189 0.000 0.641 228 G HN 0.438 nan 8.290 nan 0.000 0.530 229 W N 2.342 123.673 121.300 0.052 0.000 2.316 229 W HA 0.640 5.300 4.660 0.000 0.000 0.308 229 W C 0.505 177.088 176.519 0.107 0.000 1.106 229 W CA -1.025 56.370 57.345 0.083 0.000 1.262 229 W CB 0.639 30.141 29.460 0.069 0.000 1.233 229 W HN 0.144 nan 8.180 nan 0.000 0.447 230 E N 1.742 122.114 120.200 0.288 0.000 2.366 230 E HA 0.417 4.767 4.350 -0.000 0.000 0.266 230 E C -0.729 176.125 176.600 0.423 0.000 1.051 230 E CA -0.439 56.120 56.400 0.265 0.000 0.884 230 E CB 1.624 31.411 29.700 0.145 0.000 1.006 230 E HN 0.085 nan 8.360 nan 0.000 0.417 231 V N 1.122 121.236 119.914 0.333 0.000 2.841 231 V HA 0.558 4.678 4.120 -0.000 0.000 0.310 231 V C -0.745 175.532 176.094 0.305 0.000 1.090 231 V CA -0.860 61.630 62.300 0.317 0.000 0.930 231 V CB 1.926 33.861 31.823 0.185 0.000 1.014 231 V HN 0.775 nan 8.190 nan 0.000 0.425 232 A N 3.669 126.690 122.820 0.334 0.000 2.304 232 A HA 0.863 5.183 4.320 -0.000 0.000 0.314 232 A C -0.784 176.886 177.584 0.143 0.000 1.187 232 A CA -0.409 51.788 52.037 0.267 0.000 0.810 232 A CB 0.825 20.055 19.000 0.384 0.000 1.183 232 A HN 0.924 nan 8.150 nan 0.000 0.487 233 D N 1.345 121.807 120.400 0.103 0.000 2.596 233 D HA 0.642 5.282 4.640 -0.000 0.000 0.262 233 D C -1.221 175.103 176.300 0.041 0.000 1.210 233 D CA -0.608 53.425 54.000 0.055 0.000 0.873 233 D CB 1.847 42.667 40.800 0.033 0.000 1.408 233 D HN 0.252 nan 8.370 nan 0.000 0.441 234 K N 0.490 120.899 120.400 0.016 0.000 2.581 234 K HA 0.383 4.703 4.320 -0.000 0.000 0.249 234 K C -0.927 175.662 176.600 -0.019 0.000 0.966 234 K CA -0.336 55.952 56.287 0.002 0.000 0.811 234 K CB 1.503 34.003 32.500 0.001 0.000 1.223 234 K HN 0.622 nan 8.250 nan 0.000 0.438 235 T N -0.106 114.431 114.554 -0.028 0.000 2.912 235 T HA 0.911 5.261 4.350 -0.000 0.000 0.280 235 T C 0.277 174.948 174.700 -0.049 0.000 0.989 235 T CA -0.482 61.586 62.100 -0.054 0.000 0.995 235 T CB 1.619 70.449 68.868 -0.064 0.000 1.077 235 T HN 0.634 nan 8.240 nan 0.000 0.531 236 G N -1.050 107.702 108.800 -0.081 0.000 2.673 236 G HA2 0.722 4.682 3.960 -0.000 0.000 0.292 236 G HA3 0.722 4.682 3.960 -0.000 0.000 0.292 236 G C -1.720 173.097 174.900 -0.138 0.000 1.450 236 G CA -0.542 44.522 45.100 -0.061 0.000 0.837 236 G HN 1.171 nan 8.290 nan 0.000 0.505 237 A N -0.738 122.020 122.820 -0.104 0.000 2.520 237 A HA 1.075 5.395 4.320 -0.000 0.000 0.298 237 A C -0.215 177.368 177.584 -0.002 0.000 1.051 237 A CA 0.252 52.208 52.037 -0.135 0.000 0.690 237 A CB 1.541 20.437 19.000 -0.173 0.000 1.281 237 A HN 2.471 nan 8.150 nan 0.000 0.402 241 Y N 0.095 120.430 120.300 0.059 0.000 4.032 241 Y HA -0.108 4.442 4.550 -0.000 0.000 0.230 241 Y C 1.509 177.468 175.900 0.098 0.000 1.202 241 Y CA 1.622 59.761 58.100 0.064 0.000 1.878 241 Y CB -1.596 36.893 38.460 0.047 0.000 1.586 241 Y HN 2.368 nan 8.280 nan 0.000 0.673 242 G N 0.124 109.039 108.800 0.190 0.000 2.283 242 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.280 242 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.280 242 G C 0.209 175.247 174.900 0.230 0.000 1.029 242 G CA 0.522 45.768 45.100 0.243 0.000 0.840 242 G HN 0.558 nan 8.290 nan 0.000 0.505 243 T N -0.027 114.638 114.554 0.185 0.000 2.853 243 T HA 0.466 4.816 4.350 -0.000 0.000 0.298 243 T C 0.498 175.161 174.700 -0.061 0.000 0.978 243 T CA 0.381 62.545 62.100 0.107 0.000 1.152 243 T CB 1.147 70.088 68.868 0.123 0.000 0.914 243 T HN 0.533 nan 8.240 nan 0.000 0.539 244 R N 3.244 123.658 120.500 -0.143 0.000 2.502 244 R HA 0.420 4.760 4.340 -0.000 0.000 0.298 244 R C -1.414 174.734 176.300 -0.254 0.000 1.018 244 R CA -0.638 55.254 56.100 -0.346 0.000 0.899 244 R CB 0.361 30.366 30.300 -0.492 0.000 1.181 244 R HN 0.490 nan 8.270 nan 0.000 0.444 245 N N 1.773 120.338 118.700 -0.225 0.000 2.265 245 N HA 0.438 5.178 4.740 -0.000 0.000 0.300 245 N C -1.715 173.711 175.510 -0.140 0.000 1.148 245 N CA -0.670 52.273 53.050 -0.179 0.000 0.772 245 N CB 2.090 40.505 38.487 -0.120 0.000 1.434 245 N HN 0.497 nan 8.380 nan 0.000 0.481 246 D N 0.465 120.794 120.400 -0.118 0.000 2.977 246 D HA 0.456 5.096 4.640 -0.000 0.000 0.220 246 D C -1.109 175.154 176.300 -0.061 0.000 1.267 246 D CA -0.470 53.482 54.000 -0.081 0.000 0.884 246 D CB 1.299 42.051 40.800 -0.080 0.000 1.667 246 D HN 0.501 nan 8.370 nan 0.000 0.536 247 I N 0.022 120.571 120.570 -0.035 0.000 2.569 247 I HA 1.017 5.187 4.170 -0.000 0.000 0.296 247 I C -0.873 175.240 176.117 -0.007 0.000 1.028 247 I CA -0.732 60.556 61.300 -0.019 0.000 1.082 247 I CB 2.012 40.008 38.000 -0.005 0.000 1.264 247 I HN 0.436 nan 8.210 nan 0.000 0.429 248 A N 5.433 128.245 122.820 -0.012 0.000 2.564 248 A HA 0.843 5.163 4.320 -0.000 0.000 0.291 248 A C -1.443 176.101 177.584 -0.066 0.000 1.102 248 A CA -0.728 51.302 52.037 -0.011 0.000 0.660 248 A CB 1.364 20.363 19.000 -0.002 0.000 1.283 248 A HN 0.741 nan 8.150 nan 0.000 0.430 249 I N 0.251 120.751 120.570 -0.117 0.000 2.509 249 I HA 0.608 4.778 4.170 -0.000 0.000 0.293 249 I C -0.842 175.032 176.117 -0.405 0.000 1.020 249 I CA -0.415 60.665 61.300 -0.366 0.000 1.088 249 I CB 1.875 39.575 38.000 -0.500 0.000 1.267 249 I HN 0.464 nan 8.210 nan 0.000 0.430 250 I N 4.250 124.571 120.570 -0.415 0.000 2.498 250 I HA 0.368 4.538 4.170 -0.000 0.000 0.290 250 I C -1.191 174.813 176.117 -0.189 0.000 1.032 250 I CA -0.466 60.783 61.300 -0.086 0.000 1.073 250 I CB 1.994 40.056 38.000 0.103 0.000 1.251 250 I HN 0.430 nan 8.210 nan 0.000 0.426 251 W N 7.341 128.679 121.300 0.062 0.000 2.475 251 W HA 0.342 5.002 4.660 -0.000 0.000 0.320 251 W C -2.466 173.860 176.519 -0.322 0.000 1.022 251 W CA -1.533 55.762 57.345 -0.084 0.000 1.240 251 W CB 2.043 31.452 29.460 -0.085 0.000 1.328 251 W HN 0.148 nan 8.180 nan 0.000 0.439 255 K N 1.301 121.563 120.400 -0.231 0.000 2.324 255 K HA 0.624 4.944 4.320 -0.000 0.000 0.253 255 K C 0.281 176.814 176.600 -0.111 0.000 0.932 255 K CA -0.080 56.130 56.287 -0.128 0.000 0.799 255 K CB 2.419 34.866 32.500 -0.088 0.000 1.154 255 K HN 0.286 nan 8.250 nan 0.000 0.425 256 G N 2.651 111.419 108.800 -0.053 0.000 2.725 256 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.220 256 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.220 256 G C -1.237 173.665 174.900 0.004 0.000 1.357 256 G CA -0.428 44.657 45.100 -0.024 0.000 0.866 256 G HN 0.767 nan 8.290 nan 0.000 0.548 257 D N 2.792 123.192 120.400 0.001 0.000 2.472 257 D HA 0.426 5.066 4.640 -0.000 0.000 0.237 257 D C -1.378 174.881 176.300 -0.068 0.000 1.141 257 D CA 0.315 54.311 54.000 -0.006 0.000 0.875 257 D CB 0.629 41.423 40.800 -0.011 0.000 1.192 257 D HN 0.430 nan 8.370 nan 0.000 0.450 258 P HA 0.066 nan 4.420 nan 0.000 0.274 258 P C -0.746 176.395 177.300 -0.265 0.000 1.237 258 P CA -0.419 62.432 63.100 -0.414 0.000 0.793 258 P CB 0.781 31.945 31.700 -0.893 0.000 0.977 259 V N 2.440 122.201 119.914 -0.255 0.000 2.435 259 V HA 0.263 4.383 4.120 -0.000 0.000 0.290 259 V C 0.351 176.330 176.094 -0.192 0.000 1.030 259 V CA -0.743 61.468 62.300 -0.149 0.000 0.881 259 V CB 1.857 33.652 31.823 -0.046 0.000 0.983 259 V HN 0.424 nan 8.190 nan 0.000 0.445 260 V N 7.507 127.333 119.914 -0.148 0.000 2.435 260 V HA 0.841 4.961 4.120 -0.000 0.000 0.290 260 V C -0.991 175.052 176.094 -0.085 0.000 1.030 260 V CA -0.373 61.858 62.300 -0.116 0.000 0.881 260 V CB 1.498 33.267 31.823 -0.090 0.000 0.983 260 V HN 0.782 nan 8.190 nan 0.000 0.445 261 L N 6.141 127.328 121.223 -0.061 0.000 2.445 261 L HA 1.001 5.341 4.340 -0.000 0.000 0.262 261 L C -0.597 176.262 176.870 -0.018 0.000 0.974 261 L CA -0.006 54.805 54.840 -0.048 0.000 0.822 261 L CB 1.995 44.017 42.059 -0.060 0.000 1.339 261 L HN 0.997 nan 8.230 nan 0.000 0.409 262 A N 3.956 126.775 122.820 -0.002 0.000 2.356 262 A HA 0.824 5.144 4.320 -0.000 0.000 0.310 262 A C -1.573 175.973 177.584 -0.063 0.000 1.075 262 A CA -0.539 51.489 52.037 -0.016 0.000 0.746 262 A CB 1.737 20.748 19.000 0.019 0.000 1.221 262 A HN 0.604 nan 8.150 nan 0.000 0.443 263 V N 4.105 123.956 119.914 -0.105 0.000 2.376 263 V HA 0.481 4.601 4.120 -0.000 0.000 0.287 263 V C -0.385 175.565 176.094 -0.240 0.000 1.015 263 V CA -0.151 62.056 62.300 -0.154 0.000 0.834 263 V CB 0.809 32.558 31.823 -0.124 0.000 1.001 263 V HN 0.787 nan 8.190 nan 0.000 0.428 264 L N 3.941 124.926 121.223 -0.397 0.000 2.323 264 L HA 0.990 5.330 4.340 -0.000 0.000 0.265 264 L C -0.041 176.374 176.870 -0.758 0.000 1.012 264 L CA -0.508 53.936 54.840 -0.659 0.000 0.820 264 L CB 2.377 43.850 42.059 -0.977 0.000 1.334 264 L HN 0.748 nan 8.230 nan 0.000 0.427 265 S N -0.100 115.238 115.700 -0.602 0.000 2.567 265 S HA 0.863 5.333 4.470 -0.000 0.000 0.270 265 S C -0.996 173.697 174.600 0.154 0.000 1.152 265 S CA -0.391 57.721 58.200 -0.147 0.000 0.835 265 S CB 1.911 65.064 63.200 -0.078 0.000 1.115 265 S HN 0.900 nan 8.310 nan 0.000 0.459 266 S N 0.734 116.639 115.700 0.342 0.000 2.615 266 S HA 0.835 5.305 4.470 -0.000 0.000 0.269 266 S C -1.248 173.496 174.600 0.241 0.000 1.161 266 S CA -1.190 57.193 58.200 0.305 0.000 0.817 266 S CB 1.492 64.890 63.200 0.330 0.000 1.131 266 S HN 1.010 nan 8.310 nan 0.000 0.467 267 R N -0.492 120.146 120.500 0.229 0.000 2.905 267 R HA 0.513 4.853 4.340 -0.000 0.000 0.260 267 R C -0.991 175.445 176.300 0.228 0.000 1.086 267 R CA -0.826 55.393 56.100 0.199 0.000 0.978 267 R CB 1.137 31.546 30.300 0.182 0.000 1.215 267 R HN 0.750 nan 8.270 nan 0.000 0.480 268 D N 0.770 121.282 120.400 0.186 0.000 2.427 268 D HA 0.041 4.681 4.640 -0.000 0.000 0.224 268 D C -0.611 175.839 176.300 0.250 0.000 1.157 268 D CA 0.367 54.502 54.000 0.225 0.000 0.828 268 D CB 0.617 41.494 40.800 0.128 0.000 0.974 268 D HN 0.101 nan 8.370 nan 0.000 0.498 269 K N 1.456 121.963 120.400 0.177 0.000 2.292 269 K HA 0.138 4.458 4.320 -0.000 0.000 0.257 269 K C 0.873 177.312 176.600 -0.270 0.000 0.940 269 K CA -0.522 55.769 56.287 0.007 0.000 0.811 269 K CB 2.154 34.648 32.500 -0.011 0.000 1.120 269 K HN -0.201 nan 8.250 nan 0.000 0.428 270 K N 2.051 122.065 120.400 -0.644 0.000 2.044 270 K HA -0.147 4.173 4.320 -0.000 0.000 0.210 270 K C 0.049 176.326 176.600 -0.538 0.000 1.049 270 K CA 1.899 57.472 56.287 -1.190 0.000 0.927 270 K CB 0.243 32.298 32.500 -0.743 0.000 0.713 270 K HN 0.516 nan 8.250 nan 0.000 0.443 271 D N 0.231 120.463 120.400 -0.279 0.000 2.427 271 D HA 0.127 4.767 4.640 -0.000 0.000 0.224 271 D C -0.240 176.009 176.300 -0.086 0.000 1.157 271 D CA 0.003 53.915 54.000 -0.146 0.000 0.828 271 D CB 0.417 41.154 40.800 -0.105 0.000 0.974 271 D HN 0.231 nan 8.370 nan 0.000 0.498 272 A N 0.950 123.725 122.820 -0.074 0.000 2.448 272 A HA 0.249 4.569 4.320 -0.000 0.000 0.239 272 A C 0.476 178.064 177.584 0.006 0.000 1.080 272 A CA -0.016 52.017 52.037 -0.006 0.000 0.779 272 A CB 0.419 19.449 19.000 0.049 0.000 1.026 272 A HN -0.026 nan 8.150 nan 0.000 0.499 273 K N 0.144 120.539 120.400 -0.009 0.000 2.095 273 K HA 0.595 4.915 4.320 -0.000 0.000 0.252 273 K C -0.612 175.989 176.600 0.002 0.000 0.977 273 K CA -0.348 55.885 56.287 -0.090 0.000 0.900 273 K CB 0.666 33.091 32.500 -0.124 0.000 1.060 273 K HN 0.647 nan 8.250 nan 0.000 0.449 274 Y N -2.147 118.172 120.300 0.032 0.000 2.602 274 Y HA 0.686 5.236 4.550 0.000 0.000 0.330 274 Y C -0.758 175.166 175.900 0.039 0.000 1.114 274 Y CA -1.523 56.599 58.100 0.036 0.000 1.182 274 Y CB 1.278 39.745 38.460 0.013 0.000 1.305 274 Y HN 0.488 nan 8.280 nan 0.000 0.502 275 D N 0.695 121.276 120.400 0.302 0.000 2.473 275 D HA 0.191 4.831 4.640 -0.000 0.000 0.253 275 D C -0.300 176.061 176.300 0.101 0.000 1.233 275 D CA -0.328 53.791 54.000 0.199 0.000 0.908 275 D CB 1.075 42.044 40.800 0.282 0.000 1.170 275 D HN 0.668 nan 8.370 nan 0.000 0.558 276 D N 2.232 122.720 120.400 0.148 0.000 2.228 276 D HA -0.171 4.469 4.640 -0.000 0.000 0.203 276 D C 1.574 177.826 176.300 -0.079 0.000 0.988 276 D CA 0.726 54.744 54.000 0.031 0.000 0.864 276 D CB 0.333 41.173 40.800 0.066 0.000 0.928 276 D HN 0.475 nan 8.370 nan 0.000 0.469 277 K N 0.257 120.619 120.400 -0.063 0.000 2.211 277 K HA -0.156 4.164 4.320 -0.000 0.000 0.204 277 K C 2.037 178.424 176.600 -0.356 0.000 1.047 277 K CA 0.312 56.549 56.287 -0.084 0.000 0.935 277 K CB -0.129 32.452 32.500 0.134 0.000 0.728 277 K HN 0.086 nan 8.250 nan 0.000 0.452 278 L N 1.473 122.224 121.223 -0.787 0.000 2.012 278 L HA -0.218 4.122 4.340 -0.000 0.000 0.210 278 L C 1.906 178.541 176.870 -0.393 0.000 1.073 278 L CA 1.624 55.858 54.840 -1.009 0.000 0.748 278 L CB -0.415 41.004 42.059 -1.066 0.000 0.891 278 L HN 0.090 nan 8.230 nan 0.000 0.431 279 I N 0.389 120.798 120.570 -0.268 0.000 2.163 279 I HA -0.263 3.907 4.170 -0.000 0.000 0.243 279 I C 2.762 178.813 176.117 -0.110 0.000 1.085 279 I CA 1.561 62.766 61.300 -0.160 0.000 1.347 279 I CB -2.212 35.704 38.000 -0.140 0.000 1.044 279 I HN 0.392 nan 8.210 nan 0.000 0.408 280 A N 0.671 123.429 122.820 -0.103 0.000 1.908 280 A HA -0.187 4.133 4.320 -0.000 0.000 0.218 280 A C 2.235 179.786 177.584 -0.055 0.000 1.181 280 A CA 1.532 53.530 52.037 -0.065 0.000 0.627 280 A CB -0.437 18.536 19.000 -0.046 0.000 0.818 280 A HN 0.406 nan 8.150 nan 0.000 0.445 281 E N -0.168 119.996 120.200 -0.059 0.000 2.072 281 E HA -0.066 4.284 4.350 -0.000 0.000 0.190 281 E C 2.403 178.994 176.600 -0.015 0.000 0.982 281 E CA 1.152 57.540 56.400 -0.020 0.000 0.803 281 E CB -0.727 28.998 29.700 0.042 0.000 0.755 281 E HN 0.553 nan 8.360 nan 0.000 0.453 282 A N 1.067 123.884 122.820 -0.004 0.000 1.917 282 A HA -0.197 4.123 4.320 -0.000 0.000 0.219 282 A C 2.452 180.096 177.584 0.099 0.000 1.182 282 A CA 2.258 54.359 52.037 0.106 0.000 0.633 282 A CB -1.024 18.021 19.000 0.076 0.000 0.819 282 A HN 0.257 nan 8.150 nan 0.000 0.448 283 T N -0.020 114.541 114.554 0.011 0.000 2.746 283 T HA -0.151 4.199 4.350 -0.000 0.000 0.267 283 T C 1.888 176.564 174.700 -0.040 0.000 1.039 283 T CA 1.762 63.853 62.100 -0.014 0.000 1.142 283 T CB -0.213 68.628 68.868 -0.045 0.000 0.866 283 T HN 0.582 nan 8.240 nan 0.000 0.444 284 K N 0.502 120.867 120.400 -0.057 0.000 2.097 284 K HA -0.027 4.293 4.320 -0.000 0.000 0.206 284 K C 2.314 178.856 176.600 -0.097 0.000 1.049 284 K CA 0.818 57.051 56.287 -0.090 0.000 0.933 284 K CB -0.362 32.088 32.500 -0.083 0.000 0.717 284 K HN 0.152 nan 8.250 nan 0.000 0.442 285 V N 0.914 120.769 119.914 -0.098 0.000 2.295 285 V HA -0.224 3.896 4.120 -0.000 0.000 0.246 285 V C 2.244 178.272 176.094 -0.109 0.000 1.049 285 V CA 1.458 63.638 62.300 -0.200 0.000 1.024 285 V CB -0.269 31.300 31.823 -0.423 0.000 0.648 285 V HN 0.084 nan 8.190 nan 0.000 0.447 286 V N -0.395 119.545 119.914 0.044 0.000 2.287 286 V HA -0.321 3.799 4.120 -0.000 0.000 0.248 286 V C 2.548 178.639 176.094 -0.006 0.000 1.053 286 V CA 2.095 64.451 62.300 0.093 0.000 1.027 286 V CB -0.621 31.257 31.823 0.092 0.000 0.646 286 V HN 0.414 nan 8.190 nan 0.000 0.447 287 M N -0.711 118.855 119.600 -0.056 0.000 2.108 287 M HA -0.155 4.325 4.480 -0.000 0.000 0.261 287 M C 2.194 178.445 176.300 -0.083 0.000 1.066 287 M CA 1.705 56.945 55.300 -0.100 0.000 1.107 287 M CB -1.211 31.268 32.600 -0.201 0.000 1.356 287 M HN 0.255 nan 8.290 nan 0.000 0.406 288 K N 0.155 120.502 120.400 -0.088 0.000 2.026 288 K HA -0.012 4.308 4.320 -0.000 0.000 0.208 288 K C 2.062 178.629 176.600 -0.054 0.000 1.048 288 K CA 1.506 57.746 56.287 -0.077 0.000 0.929 288 K CB -0.459 31.984 32.500 -0.094 0.000 0.713 288 K HN 0.334 nan 8.250 nan 0.000 0.439 289 A N 1.035 123.824 122.820 -0.052 0.000 1.972 289 A HA -0.119 4.201 4.320 -0.000 0.000 0.219 289 A C 2.223 179.802 177.584 -0.008 0.000 1.169 289 A CA 1.277 53.300 52.037 -0.024 0.000 0.635 289 A CB -0.377 18.626 19.000 0.006 0.000 0.810 289 A HN 0.197 nan 8.150 nan 0.000 0.446 290 L N -1.352 119.866 121.223 -0.008 0.000 2.221 290 L HA 0.047 4.387 4.340 -0.000 0.000 0.202 290 L C 1.087 177.966 176.870 0.015 0.000 1.074 290 L CA -0.124 54.716 54.840 0.000 0.000 0.795 290 L CB -0.524 41.535 42.059 -0.001 0.000 0.960 290 L HN 0.297 nan 8.230 nan 0.000 0.458 291 N N 0.000 118.706 118.700 0.011 0.000 1.763 291 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 291 N CA 0.000 53.069 53.050 0.032 0.000 0.885 291 N CB 0.000 38.492 38.487 0.008 0.000 1.341 291 N HN 0.000 nan 8.380 nan 0.000 0.667