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 1iyk_1_A DATA FIRST_RESID 60 DATA SEQUENCE EGPIDKLKTP EDVPNDPLPL ISDFEWSTLD IDDNLQLDEL YKLLYDNYVE DATA SEQUENCE DIDATFRFKY SHEFFQWALK PPGWRKDWHV GVRVKSTGKL VAFIAATPVT DATA SEQUENCE FKLNKSNKVI DSVEINFLCI HKKLRNKRLA PVLIKEITRR VNKQNIWQAL DATA SEQUENCE YTGGSILPTP LTTCRYQHRP INWSKLHDVG FSHLPPNQTK SSMVASYTLP DATA SEQUENCE NNPKLKGLRP MTGKDVSTVL SLLYKYQERF DIVQLFTEEE FKHWMLGHDE DATA SEQUENCE NSDSNVVKSY VVEDENGIIT DYFSYYLLPF TVLDNAQHDE LGIAYLFYYA DATA SEQUENCE SDSFEKPNYK KRLNELITDA LITSKKFGVD VFNCLTCQDN TYFLKDCKFG DATA SEQUENCE SGDGFLNYYL FNYRTFPMDG GIDKKTKEVV EDQTSGIGVV LL 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 60 E HA 0.000 nan 4.350 nan 0.000 0.291 60 E C 0.000 176.601 176.600 0.001 0.000 1.382 60 E CA 0.000 56.401 56.400 0.001 0.000 0.976 60 E CB 0.000 29.701 29.700 0.001 0.000 0.812 61 G N 3.538 112.338 108.800 0.001 0.000 2.368 61 G HA2 0.187 4.145 3.960 -0.003 0.000 0.302 61 G HA3 0.187 4.145 3.960 -0.003 0.000 0.302 61 G C -2.607 172.294 174.900 0.002 0.000 1.329 61 G CA -0.571 44.530 45.100 0.001 0.000 0.935 61 G HN 0.340 nan 8.290 nan 0.000 0.590 62 P HA 0.336 nan 4.420 nan 0.000 0.268 62 P C 1.163 178.464 177.300 0.002 0.000 1.208 62 P CA -0.131 62.970 63.100 0.002 0.000 0.777 62 P CB 0.717 32.418 31.700 0.002 0.000 0.875 63 I N -2.197 118.374 120.570 0.002 0.000 3.462 63 I HA 0.164 4.332 4.170 -0.003 0.000 0.290 63 I C -0.082 176.037 176.117 0.003 0.000 1.236 63 I CA 0.087 61.389 61.300 0.002 0.000 1.418 63 I CB -0.136 37.865 38.000 0.002 0.000 1.102 63 I HN -0.003 nan 8.210 nan 0.000 0.441 64 D N 2.770 123.172 120.400 0.003 0.000 2.294 64 D HA 0.253 4.891 4.640 -0.003 0.000 0.250 64 D C -0.284 176.018 176.300 0.003 0.000 1.058 64 D CA -0.380 53.622 54.000 0.003 0.000 0.950 64 D CB 1.130 41.932 40.800 0.004 0.000 1.158 64 D HN 0.256 nan 8.370 nan 0.000 0.453 65 K N 0.846 121.248 120.400 0.003 0.000 2.258 65 K HA 0.270 4.588 4.320 -0.003 0.000 0.264 65 K C -0.261 176.341 176.600 0.003 0.000 1.007 65 K CA -0.562 55.727 56.287 0.003 0.000 0.941 65 K CB 0.533 33.035 32.500 0.003 0.000 0.966 65 K HN 0.330 nan 8.250 nan 0.000 0.480 66 L N 2.216 123.441 121.223 0.003 0.000 2.514 66 L HA 0.055 4.393 4.340 -0.003 0.000 0.280 66 L C 0.186 177.058 176.870 0.004 0.000 1.223 66 L CA 0.498 55.340 54.840 0.003 0.000 0.864 66 L CB -0.034 42.026 42.059 0.003 0.000 1.118 66 L HN 0.758 nan 8.230 nan 0.000 0.494 67 K N 0.701 121.104 120.400 0.004 0.000 2.499 67 K HA 0.685 5.004 4.320 -0.003 0.000 0.277 67 K C -0.851 175.751 176.600 0.004 0.000 1.025 67 K CA -0.878 55.412 56.287 0.004 0.000 0.900 67 K CB 2.279 34.782 32.500 0.005 0.000 1.494 67 K HN 0.686 nan 8.250 nan 0.000 0.442 68 T N -3.357 111.200 114.554 0.004 0.000 2.865 68 T HA 0.352 4.700 4.350 -0.003 0.000 0.294 68 T C -2.400 172.303 174.700 0.005 0.000 1.119 68 T CA -1.966 60.137 62.100 0.004 0.000 1.007 68 T CB 1.676 70.546 68.868 0.004 0.000 1.225 68 T HN 0.135 nan 8.240 nan 0.000 0.515 69 P HA -0.097 nan 4.420 nan 0.000 0.217 69 P C 1.103 178.407 177.300 0.006 0.000 1.148 69 P CA 1.118 64.221 63.100 0.005 0.000 0.834 69 P CB 0.063 31.765 31.700 0.005 0.000 0.783 70 E N -0.845 119.358 120.200 0.005 0.000 2.204 70 E HA -0.142 4.207 4.350 -0.003 0.000 0.195 70 E C 1.374 177.978 176.600 0.007 0.000 0.990 70 E CA 0.954 57.358 56.400 0.006 0.000 0.821 70 E CB -0.729 28.974 29.700 0.005 0.000 0.750 70 E HN 0.330 nan 8.360 nan 0.000 0.477 71 D N -0.217 120.187 120.400 0.007 0.000 2.363 71 D HA -0.043 4.595 4.640 -0.003 0.000 0.220 71 D C 0.316 176.621 176.300 0.009 0.000 0.994 71 D CA 0.338 54.343 54.000 0.008 0.000 0.890 71 D CB 0.155 40.959 40.800 0.007 0.000 0.906 71 D HN 0.111 nan 8.370 nan 0.000 0.530 72 V N -0.947 118.972 119.914 0.009 0.000 2.472 72 V HA 0.505 4.623 4.120 -0.003 0.000 0.290 72 V C -2.572 173.528 176.094 0.011 0.000 1.037 72 V CA -2.230 60.076 62.300 0.010 0.000 0.908 72 V CB 1.175 33.003 31.823 0.009 0.000 0.985 72 V HN -0.280 nan 8.190 nan 0.000 0.454 73 P HA 0.198 nan 4.420 nan 0.000 0.265 73 P C -0.180 177.129 177.300 0.014 0.000 1.187 73 P CA 0.326 63.435 63.100 0.015 0.000 0.766 73 P CB 0.306 32.016 31.700 0.017 0.000 0.820 74 N N 0.063 118.772 118.700 0.015 0.000 2.299 74 N HA 0.029 4.768 4.740 -0.003 0.000 0.187 74 N C -0.379 175.140 175.510 0.015 0.000 1.099 74 N CA 0.402 53.461 53.050 0.014 0.000 0.867 74 N CB 0.124 38.618 38.487 0.013 0.000 0.974 74 N HN 0.400 nan 8.380 nan 0.000 0.477 75 D N 0.583 120.994 120.400 0.018 0.000 2.248 75 D HA 0.305 4.943 4.640 -0.003 0.000 0.246 75 D C -2.213 174.099 176.300 0.020 0.000 1.027 75 D CA -1.338 52.674 54.000 0.020 0.000 0.853 75 D CB 1.244 42.059 40.800 0.024 0.000 1.243 75 D HN -0.081 nan 8.370 nan 0.000 0.462 76 P HA 0.053 nan 4.420 nan 0.000 0.266 76 P C -0.028 177.285 177.300 0.021 0.000 1.193 76 P CA -0.068 63.042 63.100 0.018 0.000 0.770 76 P CB 0.623 32.333 31.700 0.017 0.000 0.836 77 L N 3.873 125.108 121.223 0.019 0.000 2.452 77 L HA 0.246 4.584 4.340 -0.003 0.000 0.267 77 L C -1.439 175.446 176.870 0.024 0.000 1.188 77 L CA -1.741 53.112 54.840 0.022 0.000 0.821 77 L CB -0.426 41.644 42.059 0.019 0.000 1.102 77 L HN 0.352 nan 8.230 nan 0.000 0.470 78 P HA 0.234 nan 4.420 nan 0.000 0.275 78 P C -0.660 176.653 177.300 0.021 0.000 1.227 78 P CA -0.334 62.785 63.100 0.031 0.000 0.781 78 P CB 1.043 32.769 31.700 0.044 0.000 0.906 79 L N 2.501 123.733 121.223 0.016 0.000 2.454 79 L HA 0.352 4.691 4.340 -0.003 0.000 0.256 79 L C 1.300 178.169 176.870 -0.001 0.000 1.136 79 L CA -1.265 53.579 54.840 0.006 0.000 0.804 79 L CB 0.189 42.251 42.059 0.004 0.000 1.181 79 L HN 0.390 nan 8.230 nan 0.000 0.469 80 I N -1.252 119.309 120.570 -0.014 0.000 2.815 80 I HA 0.165 4.333 4.170 -0.003 0.000 0.291 80 I C 0.192 176.280 176.117 -0.050 0.000 1.209 80 I CA 0.422 61.704 61.300 -0.031 0.000 1.431 80 I CB 0.680 38.655 38.000 -0.041 0.000 1.351 80 I HN 0.446 nan 8.210 nan 0.000 0.585 81 S N 2.777 118.434 115.700 -0.073 0.000 2.542 81 S HA 0.332 4.800 4.470 -0.003 0.000 0.293 81 S C 0.250 174.704 174.600 -0.243 0.000 1.089 81 S CA -0.751 57.378 58.200 -0.117 0.000 0.961 81 S CB 1.748 64.922 63.200 -0.044 0.000 1.062 81 S HN 0.757 nan 8.310 nan 0.000 0.483 82 D N 1.845 121.936 120.400 -0.515 0.000 2.340 82 D HA 0.173 4.812 4.640 -0.003 0.000 0.220 82 D C -0.339 175.494 176.300 -0.778 0.000 1.039 82 D CA 0.728 54.313 54.000 -0.691 0.000 0.866 82 D CB 0.065 40.328 40.800 -0.894 0.000 0.913 82 D HN 0.380 nan 8.370 nan 0.000 0.523 83 F N 0.993 120.874 119.950 -0.114 0.000 2.575 83 F HA 0.381 4.906 4.527 -0.003 0.000 0.330 83 F C 0.634 176.318 175.800 -0.192 0.000 1.056 83 F CA -1.243 56.664 58.000 -0.155 0.000 0.964 83 F CB 1.294 40.170 39.000 -0.207 0.000 1.258 83 F HN -0.264 nan 8.300 nan 0.000 0.484 84 E N -0.117 120.085 120.200 0.003 0.000 2.383 84 E HA 0.349 4.697 4.350 -0.003 0.000 0.275 84 E C -1.984 174.561 176.600 -0.091 0.000 0.918 84 E CA -1.014 55.343 56.400 -0.073 0.000 0.764 84 E CB 1.440 31.151 29.700 0.019 0.000 1.252 84 E HN 0.576 nan 8.360 nan 0.000 0.449 85 W N 1.203 122.546 121.300 0.071 0.000 2.137 85 W HA 0.361 5.019 4.660 -0.003 0.000 0.344 85 W C 0.508 177.062 176.519 0.058 0.000 1.286 85 W CA 0.069 57.447 57.345 0.056 0.000 1.240 85 W CB 1.264 30.747 29.460 0.039 0.000 1.141 85 W HN 0.397 nan 8.180 nan 0.000 0.579 86 S N 1.076 116.992 115.700 0.361 0.000 2.706 86 S HA 0.255 4.723 4.470 -0.003 0.000 0.270 86 S C -0.802 173.931 174.600 0.221 0.000 1.163 86 S CA -0.725 57.613 58.200 0.229 0.000 1.042 86 S CB 0.475 63.776 63.200 0.169 0.000 1.079 86 S HN 0.302 nan 8.310 nan 0.000 0.474 87 T N 5.410 120.066 114.554 0.170 0.000 2.779 87 T HA 0.344 4.692 4.350 -0.003 0.000 0.296 87 T C 0.060 174.860 174.700 0.168 0.000 0.938 87 T CA 0.004 62.196 62.100 0.153 0.000 1.119 87 T CB 0.120 69.040 68.868 0.087 0.000 0.891 87 T HN 0.458 nan 8.240 nan 0.000 0.526 88 L N 3.482 124.846 121.223 0.235 0.000 2.395 88 L HA 0.370 4.709 4.340 -0.003 0.000 0.269 88 L C 0.488 177.494 176.870 0.226 0.000 1.133 88 L CA 0.029 55.000 54.840 0.218 0.000 0.812 88 L CB 0.875 43.085 42.059 0.252 0.000 1.125 88 L HN 0.543 nan 8.230 nan 0.000 0.452 89 D N 2.424 122.926 120.400 0.170 0.000 2.446 89 D HA 0.186 4.824 4.640 -0.003 0.000 0.251 89 D C 0.849 177.246 176.300 0.162 0.000 1.137 89 D CA -0.385 53.727 54.000 0.187 0.000 0.890 89 D CB 0.722 41.596 40.800 0.123 0.000 1.071 89 D HN 0.466 nan 8.370 nan 0.000 0.528 90 I N -0.334 120.361 120.570 0.207 0.000 3.176 90 I HA 0.035 4.203 4.170 -0.003 0.000 0.275 90 I C 0.521 176.687 176.117 0.081 0.000 1.298 90 I CA 0.423 61.770 61.300 0.078 0.000 1.445 90 I CB 0.192 38.187 38.000 -0.007 0.000 1.075 90 I HN 0.007 nan 8.210 nan 0.000 0.482 91 D N 1.489 121.975 120.400 0.143 0.000 2.363 91 D HA -0.058 4.580 4.640 -0.003 0.000 0.220 91 D C 0.337 176.691 176.300 0.090 0.000 0.994 91 D CA 0.867 54.942 54.000 0.124 0.000 0.890 91 D CB -0.124 40.778 40.800 0.170 0.000 0.906 91 D HN 0.433 nan 8.370 nan 0.000 0.530 92 D N 0.890 121.338 120.400 0.080 0.000 2.396 92 D HA -0.020 4.619 4.640 -0.003 0.000 0.225 92 D C 1.436 177.765 176.300 0.048 0.000 1.121 92 D CA -0.398 53.638 54.000 0.060 0.000 0.853 92 D CB 0.403 41.238 40.800 0.057 0.000 1.043 92 D HN -0.063 nan 8.370 nan 0.000 0.500 93 N N 4.834 123.564 118.700 0.050 0.000 2.091 93 N HA -0.242 4.496 4.740 -0.003 0.000 0.193 93 N C 1.721 177.263 175.510 0.052 0.000 1.021 93 N CA 1.122 54.206 53.050 0.057 0.000 0.862 93 N CB -0.394 38.120 38.487 0.045 0.000 1.018 93 N HN 0.480 nan 8.380 nan 0.000 0.429 94 L N 0.312 121.558 121.223 0.038 0.000 2.131 94 L HA -0.108 4.231 4.340 -0.003 0.000 0.210 94 L C 2.753 179.636 176.870 0.021 0.000 1.092 94 L CA 1.164 56.024 54.840 0.034 0.000 0.759 94 L CB -0.377 41.700 42.059 0.029 0.000 0.903 94 L HN 0.229 nan 8.230 nan 0.000 0.435 95 Q N -0.731 119.077 119.800 0.012 0.000 2.187 95 Q HA -0.156 4.182 4.340 -0.003 0.000 0.199 95 Q C 2.170 178.123 176.000 -0.078 0.000 0.957 95 Q CA 0.782 56.577 55.803 -0.014 0.000 0.857 95 Q CB -0.022 28.724 28.738 0.012 0.000 0.929 95 Q HN 0.323 nan 8.270 nan 0.000 0.453 96 L N 1.388 122.572 121.223 -0.065 0.000 2.093 96 L HA -0.146 4.193 4.340 -0.003 0.000 0.208 96 L C 1.374 178.148 176.870 -0.160 0.000 1.085 96 L CA 1.827 56.577 54.840 -0.150 0.000 0.755 96 L CB -0.395 41.640 42.059 -0.041 0.000 0.904 96 L HN 0.065 nan 8.230 nan 0.000 0.435 97 D N -0.238 120.156 120.400 -0.011 0.000 2.144 97 D HA -0.184 4.454 4.640 -0.003 0.000 0.199 97 D C 2.036 178.359 176.300 0.039 0.000 0.984 97 D CA 1.339 55.384 54.000 0.075 0.000 0.834 97 D CB 0.054 40.923 40.800 0.115 0.000 0.955 97 D HN 0.536 nan 8.370 nan 0.000 0.465 98 E N 0.120 120.306 120.200 -0.024 0.000 2.051 98 E HA -0.154 4.195 4.350 -0.003 0.000 0.192 98 E C 2.145 178.670 176.600 -0.126 0.000 0.991 98 E CA 0.366 56.743 56.400 -0.039 0.000 0.799 98 E CB -0.120 29.559 29.700 -0.035 0.000 0.748 98 E HN 0.123 nan 8.360 nan 0.000 0.449 99 L N 0.583 121.638 121.223 -0.280 0.000 2.017 99 L HA -0.211 4.127 4.340 -0.003 0.000 0.208 99 L C 2.321 178.919 176.870 -0.453 0.000 1.073 99 L CA 1.710 56.223 54.840 -0.545 0.000 0.745 99 L CB -0.708 40.785 42.059 -0.944 0.000 0.894 99 L HN 0.140 nan 8.230 nan 0.000 0.432 100 Y N 0.307 120.349 120.300 -0.430 0.000 2.128 100 Y HA -0.351 4.197 4.550 -0.003 0.000 0.284 100 Y C 2.652 178.558 175.900 0.011 0.000 1.154 100 Y CA 2.415 60.428 58.100 -0.144 0.000 1.149 100 Y CB -0.149 38.146 38.460 -0.275 0.000 0.976 100 Y HN 0.236 nan 8.280 nan 0.000 0.505 101 K N 0.531 120.918 120.400 -0.021 0.000 2.026 101 K HA -0.190 4.128 4.320 -0.003 0.000 0.208 101 K C 1.992 178.580 176.600 -0.021 0.000 1.048 101 K CA 1.675 57.952 56.287 -0.016 0.000 0.929 101 K CB -0.929 31.611 32.500 0.068 0.000 0.713 101 K HN 0.421 nan 8.250 nan 0.000 0.439 102 L N 0.270 121.466 121.223 -0.045 0.000 2.013 102 L HA -0.132 4.207 4.340 -0.003 0.000 0.212 102 L C 1.862 178.721 176.870 -0.019 0.000 1.073 102 L CA 1.731 56.558 54.840 -0.021 0.000 0.753 102 L CB -0.575 41.456 42.059 -0.048 0.000 0.890 102 L HN 0.220 nan 8.230 nan 0.000 0.432 103 L N -1.884 119.301 121.223 -0.063 0.000 2.156 103 L HA -0.158 4.181 4.340 -0.003 0.000 0.208 103 L C 2.302 179.219 176.870 0.077 0.000 1.095 103 L CA 1.501 56.349 54.840 0.013 0.000 0.770 103 L CB -1.062 40.959 42.059 -0.064 0.000 0.914 103 L HN 0.375 nan 8.230 nan 0.000 0.439 104 Y N 0.675 120.872 120.300 -0.170 0.000 2.165 104 Y HA -0.275 4.273 4.550 -0.003 0.000 0.286 104 Y C 2.061 177.927 175.900 -0.057 0.000 1.155 104 Y CA 1.924 59.917 58.100 -0.179 0.000 1.164 104 Y CB -0.000 38.204 38.460 -0.426 0.000 0.978 104 Y HN 0.256 nan 8.280 nan 0.000 0.513 105 D N -1.031 119.402 120.400 0.056 0.000 2.305 105 D HA -0.042 4.597 4.640 -0.003 0.000 0.206 105 D C 0.732 176.989 176.300 -0.072 0.000 0.974 105 D CA 0.726 54.716 54.000 -0.017 0.000 0.871 105 D CB -0.034 40.783 40.800 0.029 0.000 0.947 105 D HN 0.513 nan 8.370 nan 0.000 0.516 106 N N -0.785 117.901 118.700 -0.023 0.000 2.143 106 N HA -0.004 4.735 4.740 -0.003 0.000 0.222 106 N C 0.154 175.745 175.510 0.135 0.000 1.264 106 N CA -0.221 52.825 53.050 -0.007 0.000 0.897 106 N CB 1.444 39.889 38.487 -0.070 0.000 1.092 106 N HN 0.217 nan 8.380 nan 0.000 0.516 107 Y N 1.452 121.766 120.300 0.024 0.000 2.262 107 Y HA 0.130 4.679 4.550 -0.002 0.000 0.368 107 Y C 0.969 176.940 175.900 0.120 0.000 1.352 107 Y CA -0.656 57.505 58.100 0.101 0.000 1.760 107 Y CB 0.697 39.275 38.460 0.195 0.000 1.627 107 Y HN -0.330 nan 8.280 nan 0.000 0.606 108 V N 2.785 122.445 119.914 -0.424 0.000 2.681 108 V HA -0.140 3.978 4.120 -0.003 0.000 0.306 108 V C -0.339 175.824 176.094 0.115 0.000 1.077 108 V CA 0.815 62.998 62.300 -0.196 0.000 1.224 108 V CB -0.142 31.491 31.823 -0.317 0.000 0.879 108 V HN 0.624 nan 8.190 nan 0.000 0.494 109 E N 2.574 122.786 120.200 0.019 0.000 2.320 109 E HA 0.372 4.720 4.350 -0.003 0.000 0.264 109 E C -0.763 175.810 176.600 -0.046 0.000 0.923 109 E CA -0.885 55.477 56.400 -0.064 0.000 0.796 109 E CB 1.487 31.129 29.700 -0.097 0.000 1.262 109 E HN 0.873 nan 8.360 nan 0.000 0.428 110 D N 0.845 121.174 120.400 -0.119 0.000 2.377 110 D HA 0.037 4.676 4.640 -0.003 0.000 0.245 110 D C 1.191 177.468 176.300 -0.039 0.000 1.196 110 D CA -0.225 53.746 54.000 -0.048 0.000 0.962 110 D CB 0.965 41.743 40.800 -0.037 0.000 1.127 110 D HN 0.439 nan 8.370 nan 0.000 0.471 111 I N -0.264 120.302 120.570 -0.007 0.000 2.315 111 I HA -0.267 3.902 4.170 -0.003 0.000 0.251 111 I C 1.025 177.122 176.117 -0.033 0.000 1.125 111 I CA 1.359 62.656 61.300 -0.004 0.000 1.392 111 I CB -0.334 37.678 38.000 0.020 0.000 1.065 111 I HN 0.275 nan 8.210 nan 0.000 0.424 112 D N 0.721 121.085 120.400 -0.060 0.000 2.340 112 D HA 0.282 4.920 4.640 -0.003 0.000 0.217 112 D C 1.077 177.296 176.300 -0.134 0.000 1.081 112 D CA 0.610 54.558 54.000 -0.087 0.000 0.842 112 D CB 0.430 41.177 40.800 -0.088 0.000 0.934 112 D HN 0.248 nan 8.370 nan 0.000 0.511 113 A N 0.315 123.048 122.820 -0.145 0.000 2.791 113 A HA -0.219 4.100 4.320 -0.003 0.000 0.292 113 A C 1.511 178.929 177.584 -0.277 0.000 1.487 113 A CA 1.370 53.300 52.037 -0.178 0.000 0.760 113 A CB -2.350 16.571 19.000 -0.131 0.000 1.031 113 A HN 0.257 nan 8.150 nan 0.000 0.503 114 T N -1.809 112.497 114.554 -0.412 0.000 3.034 114 T HA 0.482 4.830 4.350 -0.003 0.000 0.248 114 T C 0.311 174.389 174.700 -1.036 0.000 1.040 114 T CA 1.259 62.907 62.100 -0.752 0.000 1.107 114 T CB 0.100 68.371 68.868 -0.995 0.000 0.932 114 T HN 0.549 nan 8.240 nan 0.000 0.474 115 F N 0.465 120.165 119.950 -0.417 0.000 2.603 115 F HA 0.734 5.259 4.527 -0.003 0.000 0.317 115 F C -0.088 175.270 175.800 -0.737 0.000 1.066 115 F CA -1.524 56.069 58.000 -0.677 0.000 0.941 115 F CB 1.784 40.051 39.000 -1.222 0.000 1.291 115 F HN -0.283 nan 8.300 nan 0.000 0.472 116 R N 0.941 121.174 120.500 -0.445 0.000 2.604 116 R HA 0.558 4.896 4.340 -0.003 0.000 0.281 116 R C -1.563 174.703 176.300 -0.057 0.000 1.020 116 R CA -0.728 55.221 56.100 -0.251 0.000 0.899 116 R CB 1.258 31.465 30.300 -0.156 0.000 1.205 116 R HN 0.511 nan 8.270 nan 0.000 0.450 117 F N 2.574 122.619 119.950 0.158 0.000 2.602 117 F HA 0.071 4.597 4.527 -0.002 0.000 0.367 117 F C 0.970 176.852 175.800 0.136 0.000 1.126 117 F CA 0.945 59.110 58.000 0.275 0.000 1.321 117 F CB 0.605 39.808 39.000 0.337 0.000 1.094 117 F HN 0.094 nan 8.300 nan 0.000 0.594 118 K N 5.063 125.570 120.400 0.179 0.000 2.621 118 K HA 0.198 4.516 4.320 -0.003 0.000 0.233 118 K C -1.775 174.811 176.600 -0.023 0.000 0.972 118 K CA -0.525 55.842 56.287 0.133 0.000 0.988 118 K CB 0.398 33.002 32.500 0.174 0.000 1.187 118 K HN 0.511 nan 8.250 nan 0.000 0.471 119 Y N 1.208 121.486 120.300 -0.038 0.000 2.336 119 Y HA 0.091 4.639 4.550 -0.002 0.000 0.335 119 Y C 1.335 177.152 175.900 -0.138 0.000 1.046 119 Y CA 0.252 58.120 58.100 -0.388 0.000 1.198 119 Y CB 1.170 39.115 38.460 -0.858 0.000 1.182 119 Y HN 0.456 nan 8.280 nan 0.000 0.502 120 S N 0.908 116.687 115.700 0.131 0.000 2.681 120 S HA 0.169 4.637 4.470 -0.003 0.000 0.270 120 S C 0.668 175.447 174.600 0.299 0.000 1.209 120 S CA -0.481 57.916 58.200 0.329 0.000 0.988 120 S CB 0.698 64.061 63.200 0.272 0.000 1.006 120 S HN 0.757 nan 8.310 nan 0.000 0.558 121 H N 0.280 119.452 119.070 0.171 0.000 2.321 121 H HA 0.002 4.557 4.556 -0.003 0.000 0.300 121 H C 2.102 177.555 175.328 0.210 0.000 1.087 121 H CA 2.155 58.327 56.048 0.207 0.000 1.319 121 H CB -0.250 29.519 29.762 0.011 0.000 1.379 121 H HN 0.847 nan 8.280 nan 0.000 0.501 122 E N -0.380 119.987 120.200 0.279 0.000 2.118 122 E HA -0.200 4.149 4.350 -0.003 0.000 0.195 122 E C 1.725 178.465 176.600 0.234 0.000 0.992 122 E CA 0.802 57.315 56.400 0.187 0.000 0.804 122 E CB -0.142 29.613 29.700 0.091 0.000 0.741 122 E HN 0.349 nan 8.360 nan 0.000 0.458 123 F N 0.093 120.120 119.950 0.129 0.000 2.134 123 F HA -0.169 4.356 4.527 -0.003 0.000 0.299 123 F C 1.710 177.627 175.800 0.195 0.000 1.097 123 F CA 1.197 59.309 58.000 0.186 0.000 1.264 123 F CB -0.289 38.784 39.000 0.121 0.000 1.001 123 F HN 0.025 nan 8.300 nan 0.000 0.479 124 F N 0.787 120.981 119.950 0.407 0.000 2.102 124 F HA -0.231 4.295 4.527 -0.002 0.000 0.298 124 F C 2.554 178.382 175.800 0.048 0.000 1.105 124 F CA 1.718 59.778 58.000 0.101 0.000 1.239 124 F CB -1.311 37.612 39.000 -0.129 0.000 0.991 124 F HN 0.025 nan 8.300 nan 0.000 0.474 125 Q N -1.597 118.360 119.800 0.261 0.000 2.135 125 Q HA -0.266 4.072 4.340 -0.003 0.000 0.204 125 Q C 2.089 178.165 176.000 0.125 0.000 0.981 125 Q CA 1.903 57.774 55.803 0.113 0.000 0.856 125 Q CB -0.600 28.210 28.738 0.120 0.000 0.902 125 Q HN 0.590 nan 8.270 nan 0.000 0.425 126 W N 0.831 122.116 121.300 -0.025 0.000 2.408 126 W HA -0.048 4.610 4.660 -0.003 0.000 0.311 126 W C 2.239 178.783 176.519 0.042 0.000 1.190 126 W CA 1.608 58.893 57.345 -0.099 0.000 1.321 126 W CB -0.555 28.750 29.460 -0.260 0.000 1.143 126 W HN 0.050 nan 8.180 nan 0.000 0.501 127 A N 0.077 122.938 122.820 0.069 0.000 1.969 127 A HA -0.070 4.249 4.320 -0.003 0.000 0.218 127 A C 2.023 179.750 177.584 0.238 0.000 1.169 127 A CA 1.677 53.790 52.037 0.126 0.000 0.635 127 A CB -0.843 18.404 19.000 0.412 0.000 0.810 127 A HN 0.372 nan 8.150 nan 0.000 0.445 128 L N -1.724 119.586 121.223 0.145 0.000 2.585 128 L HA 0.124 4.463 4.340 -0.003 0.000 0.226 128 L C 0.630 177.442 176.870 -0.097 0.000 1.113 128 L CA 0.426 55.332 54.840 0.110 0.000 0.876 128 L CB 0.071 42.086 42.059 -0.073 0.000 1.072 128 L HN 0.188 nan 8.230 nan 0.000 0.468 129 K N 1.051 121.232 120.400 -0.366 0.000 3.135 129 K HA 0.254 4.573 4.320 -0.003 0.000 0.210 129 K C -2.403 173.758 176.600 -0.731 0.000 1.176 129 K CA -1.406 54.333 56.287 -0.913 0.000 1.064 129 K CB 0.595 32.473 32.500 -1.037 0.000 1.009 129 K HN 0.030 nan 8.250 nan 0.000 0.472 130 P HA 0.158 nan 4.420 nan 0.000 0.276 130 P C -2.679 174.417 177.300 -0.340 0.000 1.252 130 P CA -1.628 60.884 63.100 -0.980 0.000 0.802 130 P CB 0.178 31.563 31.700 -0.525 0.000 1.035 131 P HA -0.036 nan 4.420 nan 0.000 0.262 131 P C 0.854 178.194 177.300 0.067 0.000 1.182 131 P CA 1.224 64.302 63.100 -0.038 0.000 0.761 131 P CB -0.231 31.443 31.700 -0.043 0.000 0.795 132 G N 2.336 111.182 108.800 0.076 0.000 2.176 132 G HA2 -0.161 3.797 3.960 -0.003 0.000 0.232 132 G HA3 -0.161 3.797 3.960 -0.003 0.000 0.232 132 G C 0.059 174.955 174.900 -0.005 0.000 0.986 132 G CA -0.134 44.970 45.100 0.006 0.000 0.643 132 G HN 0.691 nan 8.290 nan 0.000 0.522 133 W N 1.219 122.463 121.300 -0.093 0.000 2.148 133 W HA 0.681 5.341 4.660 -0.001 0.000 0.347 133 W C -0.108 176.274 176.519 -0.229 0.000 1.288 133 W CA -0.506 56.795 57.345 -0.072 0.000 1.252 133 W CB 0.151 29.610 29.460 -0.003 0.000 1.156 133 W HN 0.220 nan 8.180 nan 0.000 0.580 134 R N 2.991 123.285 120.500 -0.343 0.000 2.480 134 R HA 0.176 4.514 4.340 -0.003 0.000 0.306 134 R C 1.149 177.084 176.300 -0.608 0.000 0.958 134 R CA -0.858 54.790 56.100 -0.754 0.000 0.861 134 R CB 2.562 32.139 30.300 -1.204 0.000 1.171 134 R HN 0.476 nan 8.270 nan 0.000 0.445 135 K N 1.169 121.165 120.400 -0.673 0.000 2.063 135 K HA -0.177 4.141 4.320 -0.003 0.000 0.208 135 K C 1.131 177.590 176.600 -0.234 0.000 1.048 135 K CA 1.913 57.964 56.287 -0.393 0.000 0.928 135 K CB 0.100 32.434 32.500 -0.277 0.000 0.713 135 K HN 0.627 nan 8.250 nan 0.000 0.442 136 D N -0.676 119.577 120.400 -0.246 0.000 2.378 136 D HA -0.174 4.465 4.640 -0.003 0.000 0.227 136 D C 0.770 177.130 176.300 0.100 0.000 1.012 136 D CA 0.518 54.463 54.000 -0.091 0.000 0.905 136 D CB -0.221 40.501 40.800 -0.131 0.000 0.895 136 D HN 0.206 nan 8.370 nan 0.000 0.532 137 W N 0.985 122.191 121.300 -0.155 0.000 3.316 137 W HA 0.221 4.880 4.660 -0.001 0.000 0.327 137 W C 0.080 176.658 176.519 0.098 0.000 1.232 137 W CA -0.698 56.606 57.345 -0.069 0.000 1.805 137 W CB -0.936 28.501 29.460 -0.038 0.000 1.090 137 W HN 0.202 nan 8.180 nan 0.000 0.654 138 H N -0.101 119.108 119.070 0.232 0.000 2.643 138 H HA 0.345 4.899 4.556 -0.002 0.000 0.259 138 H C -0.467 174.924 175.328 0.106 0.000 1.298 138 H CA -0.588 55.577 56.048 0.196 0.000 1.301 138 H CB 1.074 31.066 29.762 0.384 0.000 1.422 138 H HN -0.457 nan 8.280 nan 0.000 0.521 139 V N 3.189 123.076 119.914 -0.044 0.000 2.364 139 V HA 0.377 4.495 4.120 -0.003 0.000 0.272 139 V C 0.851 176.986 176.094 0.069 0.000 1.036 139 V CA -0.545 61.759 62.300 0.007 0.000 0.880 139 V CB 1.137 32.918 31.823 -0.069 0.000 0.991 139 V HN 0.816 nan 8.190 nan 0.000 0.460 140 G N 3.302 112.275 108.800 0.287 0.000 2.537 140 G HA2 0.716 4.674 3.960 -0.003 0.000 0.323 140 G HA3 0.716 4.674 3.960 -0.003 0.000 0.323 140 G C -1.324 173.738 174.900 0.268 0.000 1.207 140 G CA -0.664 44.631 45.100 0.325 0.000 0.976 140 G HN 0.526 nan 8.290 nan 0.000 0.487 141 V N 0.350 120.348 119.914 0.140 0.000 2.638 141 V HA 0.593 4.711 4.120 -0.003 0.000 0.306 141 V C -0.293 175.811 176.094 0.018 0.000 1.052 141 V CA -0.776 61.520 62.300 -0.006 0.000 0.885 141 V CB 1.892 33.593 31.823 -0.203 0.000 0.999 141 V HN 0.790 nan 8.190 nan 0.000 0.424 142 R N 2.325 122.853 120.500 0.048 0.000 2.803 142 R HA 0.725 5.064 4.340 -0.003 0.000 0.276 142 R C -1.338 175.068 176.300 0.177 0.000 0.978 142 R CA -0.919 55.238 56.100 0.094 0.000 0.939 142 R CB 2.561 32.910 30.300 0.080 0.000 1.179 142 R HN 0.486 nan 8.270 nan 0.000 0.472 143 V N 3.465 123.486 119.914 0.178 0.000 2.455 143 V HA 0.027 4.145 4.120 -0.003 0.000 0.273 143 V C 1.226 177.337 176.094 0.028 0.000 1.045 143 V CA 0.036 62.425 62.300 0.149 0.000 0.976 143 V CB 0.939 32.822 31.823 0.101 0.000 0.993 143 V HN 0.738 nan 8.190 nan 0.000 0.475 144 K N 2.769 123.147 120.400 -0.037 0.000 2.032 144 K HA -0.184 4.135 4.320 -0.003 0.000 0.209 144 K C 2.311 178.890 176.600 -0.035 0.000 1.048 144 K CA 1.738 58.002 56.287 -0.039 0.000 0.927 144 K CB -0.216 32.241 32.500 -0.073 0.000 0.712 144 K HN 0.837 nan 8.250 nan 0.000 0.441 145 S N 0.475 116.142 115.700 -0.056 0.000 2.368 145 S HA -0.163 4.305 4.470 -0.003 0.000 0.225 145 S C 2.130 176.718 174.600 -0.020 0.000 1.030 145 S CA 1.836 60.011 58.200 -0.042 0.000 0.999 145 S CB -0.648 62.519 63.200 -0.055 0.000 0.844 145 S HN 0.465 nan 8.310 nan 0.000 0.459 146 T N -3.952 110.595 114.554 -0.012 0.000 2.971 146 T HA 0.533 4.882 4.350 -0.003 0.000 0.252 146 T C 1.581 176.289 174.700 0.013 0.000 1.022 146 T CA 0.710 62.810 62.100 0.001 0.000 0.980 146 T CB 0.022 68.891 68.868 0.001 0.000 1.044 146 T HN 1.323 nan 8.240 nan 0.000 0.501 147 G N 1.837 110.649 108.800 0.019 0.000 2.148 147 G HA2 -0.280 3.678 3.960 -0.003 0.000 0.254 147 G HA3 -0.280 3.678 3.960 -0.003 0.000 0.254 147 G C -0.056 174.867 174.900 0.039 0.000 0.981 147 G CA 0.325 45.444 45.100 0.031 0.000 0.670 147 G HN 0.833 nan 8.290 nan 0.000 0.528 148 K N 0.192 120.614 120.400 0.038 0.000 2.350 148 K HA 0.448 4.767 4.320 -0.003 0.000 0.279 148 K C 0.371 177.001 176.600 0.050 0.000 1.027 148 K CA -0.835 55.475 56.287 0.038 0.000 0.969 148 K CB 0.366 32.880 32.500 0.024 0.000 0.954 148 K HN 0.179 nan 8.250 nan 0.000 0.474 149 L N 6.348 127.600 121.223 0.049 0.000 2.361 149 L HA 0.050 4.389 4.340 -0.003 0.000 0.278 149 L C 0.355 177.263 176.870 0.063 0.000 1.113 149 L CA 0.421 55.294 54.840 0.055 0.000 0.849 149 L CB 1.208 43.290 42.059 0.038 0.000 1.155 149 L HN 0.577 nan 8.230 nan 0.000 0.452 150 V N 2.042 121.984 119.914 0.046 0.000 3.432 150 V HA 0.810 4.928 4.120 -0.003 0.000 0.298 150 V C 0.348 176.467 176.094 0.043 0.000 1.464 150 V CA 0.426 62.753 62.300 0.045 0.000 1.046 150 V CB -0.388 31.401 31.823 -0.056 0.000 0.887 150 V HN 0.880 nan 8.190 nan 0.000 0.441 151 A N 0.005 122.854 122.820 0.049 0.000 2.612 151 A HA 0.891 5.209 4.320 -0.003 0.000 0.293 151 A C -1.682 176.027 177.584 0.209 0.000 1.075 151 A CA -0.533 51.551 52.037 0.079 0.000 0.680 151 A CB 2.458 21.440 19.000 -0.031 0.000 1.279 151 A HN 0.867 nan 8.150 nan 0.000 0.411 152 F N 0.006 119.970 119.950 0.023 0.000 2.703 152 F HA 0.800 5.325 4.527 -0.003 0.000 0.308 152 F C -1.691 174.142 175.800 0.054 0.000 1.126 152 F CA -0.534 57.485 58.000 0.032 0.000 0.959 152 F CB 1.332 40.310 39.000 -0.036 0.000 1.297 152 F HN 0.796 nan 8.300 nan 0.000 0.441 153 I N 3.087 123.084 120.570 -0.954 0.000 2.785 153 I HA 0.774 4.942 4.170 -0.003 0.000 0.293 153 I C -1.985 173.623 176.117 -0.848 0.000 1.446 153 I CA -0.471 60.460 61.300 -0.614 0.000 1.028 153 I CB 1.955 39.791 38.000 -0.273 0.000 1.349 153 I HN 0.936 nan 8.210 nan 0.000 0.438 154 A N 5.022 127.620 122.820 -0.371 0.000 2.475 154 A HA 0.971 5.289 4.320 -0.003 0.000 0.301 154 A C -1.467 176.116 177.584 -0.002 0.000 1.059 154 A CA -0.283 51.694 52.037 -0.099 0.000 0.710 154 A CB 1.827 20.942 19.000 0.192 0.000 1.288 154 A HN 1.003 nan 8.150 nan 0.000 0.408 155 A N 0.877 123.734 122.820 0.062 0.000 2.355 155 A HA 0.852 5.170 4.320 -0.003 0.000 0.317 155 A C -0.313 177.420 177.584 0.249 0.000 1.094 155 A CA -0.436 51.552 52.037 -0.082 0.000 0.764 155 A CB 1.170 19.801 19.000 -0.615 0.000 1.230 155 A HN 0.885 nan 8.150 nan 0.000 0.448 156 T N 4.539 119.229 114.554 0.226 0.000 2.886 156 T HA 0.629 4.977 4.350 -0.003 0.000 0.292 156 T C -2.908 171.998 174.700 0.344 0.000 1.012 156 T CA -0.974 61.369 62.100 0.406 0.000 0.982 156 T CB 1.940 71.036 68.868 0.380 0.000 1.018 156 T HN 0.569 nan 8.240 nan 0.000 0.451 157 P HA 0.365 nan 4.420 nan 0.000 0.269 157 P C -0.939 176.534 177.300 0.287 0.000 1.209 157 P CA -0.243 63.076 63.100 0.365 0.000 0.776 157 P CB 1.106 33.025 31.700 0.366 0.000 0.876 158 V N 2.035 122.081 119.914 0.219 0.000 3.098 158 V HA 0.400 4.519 4.120 -0.003 0.000 0.294 158 V C -1.249 174.930 176.094 0.143 0.000 1.351 158 V CA -0.284 62.124 62.300 0.180 0.000 0.999 158 V CB 2.615 34.535 31.823 0.161 0.000 1.104 158 V HN 0.592 nan 8.190 nan 0.000 0.438 159 T N 6.803 121.398 114.554 0.068 0.000 2.812 159 T HA 0.763 5.112 4.350 -0.003 0.000 0.282 159 T C -0.893 173.802 174.700 -0.009 0.000 0.990 159 T CA -0.108 61.981 62.100 -0.019 0.000 0.960 159 T CB 0.849 69.688 68.868 -0.048 0.000 0.948 159 T HN 0.762 nan 8.240 nan 0.000 0.438 160 F N 0.565 120.453 119.950 -0.103 0.000 2.593 160 F HA 0.875 5.401 4.527 -0.003 0.000 0.320 160 F C -0.622 175.104 175.800 -0.124 0.000 1.060 160 F CA -1.412 56.514 58.000 -0.124 0.000 0.940 160 F CB 1.705 40.645 39.000 -0.099 0.000 1.268 160 F HN 0.372 nan 8.300 nan 0.000 0.475 161 K N 2.502 122.941 120.400 0.066 0.000 2.427 161 K HA 0.616 4.935 4.320 -0.003 0.000 0.252 161 K C -2.015 174.632 176.600 0.079 0.000 0.931 161 K CA -0.730 55.536 56.287 -0.036 0.000 0.793 161 K CB 1.946 34.385 32.500 -0.101 0.000 1.211 161 K HN 0.945 nan 8.250 nan 0.000 0.426 162 L N 5.100 126.350 121.223 0.046 0.000 2.272 162 L HA 0.238 4.576 4.340 -0.003 0.000 0.284 162 L C 0.818 177.712 176.870 0.040 0.000 1.045 162 L CA -0.756 54.129 54.840 0.075 0.000 0.842 162 L CB 0.877 42.987 42.059 0.084 0.000 1.224 162 L HN 0.718 nan 8.230 nan 0.000 0.430 163 N N 1.836 120.553 118.700 0.030 0.000 2.205 163 N HA -0.160 4.579 4.740 -0.003 0.000 0.186 163 N C 1.358 176.880 175.510 0.019 0.000 1.015 163 N CA 1.292 54.344 53.050 0.002 0.000 0.862 163 N CB 0.132 38.607 38.487 -0.020 0.000 0.986 163 N HN 0.501 nan 8.380 nan 0.000 0.429 164 K N 0.321 120.754 120.400 0.055 0.000 2.211 164 K HA 0.011 4.330 4.320 -0.003 0.000 0.203 164 K C 1.468 178.120 176.600 0.087 0.000 1.050 164 K CA 1.177 57.506 56.287 0.071 0.000 0.945 164 K CB 0.091 32.660 32.500 0.114 0.000 0.732 164 K HN 0.227 nan 8.250 nan 0.000 0.451 165 S N -0.173 115.582 115.700 0.093 0.000 2.629 165 S HA 0.023 4.492 4.470 -0.003 0.000 0.236 165 S C 0.272 174.901 174.600 0.047 0.000 1.010 165 S CA -0.576 57.678 58.200 0.090 0.000 0.981 165 S CB -0.073 63.203 63.200 0.127 0.000 0.919 165 S HN 0.303 nan 8.310 nan 0.000 0.514 166 N N 1.402 120.116 118.700 0.023 0.000 2.669 166 N HA -0.202 4.537 4.740 -0.003 0.000 0.266 166 N C -0.820 174.680 175.510 -0.017 0.000 1.024 166 N CA 0.689 53.733 53.050 -0.009 0.000 0.766 166 N CB -0.651 37.828 38.487 -0.013 0.000 0.898 166 N HN 0.557 nan 8.380 nan 0.000 0.548 167 K N 0.791 121.176 120.400 -0.025 0.000 2.376 167 K HA 0.499 4.818 4.320 -0.003 0.000 0.257 167 K C -0.926 175.590 176.600 -0.140 0.000 0.939 167 K CA -0.650 55.605 56.287 -0.053 0.000 0.809 167 K CB 1.762 34.259 32.500 -0.006 0.000 1.121 167 K HN 0.012 nan 8.250 nan 0.000 0.425 168 V N 6.018 125.832 119.914 -0.167 0.000 2.398 168 V HA 0.533 4.651 4.120 -0.003 0.000 0.286 168 V C -0.209 175.684 176.094 -0.335 0.000 1.026 168 V CA -0.689 61.462 62.300 -0.248 0.000 0.868 168 V CB 1.178 32.901 31.823 -0.167 0.000 0.982 168 V HN 0.678 nan 8.190 nan 0.000 0.443 169 I N 3.474 123.682 120.570 -0.605 0.000 2.447 169 I HA 0.370 4.539 4.170 -0.003 0.000 0.287 169 I C -0.751 175.062 176.117 -0.508 0.000 1.023 169 I CA -0.571 60.355 61.300 -0.622 0.000 1.083 169 I CB 2.060 39.487 38.000 -0.956 0.000 1.245 169 I HN 0.491 nan 8.210 nan 0.000 0.434 170 D N 4.844 125.116 120.400 -0.213 0.000 2.325 170 D HA 0.287 4.925 4.640 -0.003 0.000 0.251 170 D C -0.099 176.190 176.300 -0.018 0.000 1.196 170 D CA 0.496 54.448 54.000 -0.080 0.000 0.866 170 D CB 1.671 42.464 40.800 -0.013 0.000 1.101 170 D HN 0.438 nan 8.370 nan 0.000 0.476 171 S N 1.393 117.127 115.700 0.056 0.000 3.132 171 S HA 0.764 5.232 4.470 -0.003 0.000 0.322 171 S C -0.927 173.748 174.600 0.126 0.000 1.124 171 S CA -0.446 57.839 58.200 0.140 0.000 0.906 171 S CB 0.973 64.396 63.200 0.373 0.000 1.349 171 S HN 0.239 nan 8.310 nan 0.000 0.686 172 V N -0.984 118.986 119.914 0.093 0.000 3.181 172 V HA 0.773 4.892 4.120 -0.003 0.000 0.308 172 V C -1.525 174.596 176.094 0.045 0.000 1.214 172 V CA -0.728 61.582 62.300 0.017 0.000 1.053 172 V CB 1.639 33.315 31.823 -0.247 0.000 1.069 172 V HN 0.866 nan 8.190 nan 0.000 0.441 173 E N 1.447 121.668 120.200 0.035 0.000 2.210 173 E HA 0.593 4.941 4.350 -0.003 0.000 0.266 173 E C -1.457 175.136 176.600 -0.012 0.000 0.883 173 E CA -0.847 55.574 56.400 0.036 0.000 0.761 173 E CB 2.170 31.895 29.700 0.042 0.000 1.156 173 E HN 0.581 nan 8.360 nan 0.000 0.412 174 I N 2.955 123.510 120.570 -0.025 0.000 2.359 174 I HA 0.404 4.572 4.170 -0.003 0.000 0.294 174 I C 0.074 176.140 176.117 -0.085 0.000 0.987 174 I CA -0.439 60.797 61.300 -0.106 0.000 1.225 174 I CB 0.831 38.689 38.000 -0.237 0.000 1.366 174 I HN 0.519 nan 8.210 nan 0.000 0.466 175 N N 3.856 122.493 118.700 -0.106 0.000 3.020 175 N HA 0.442 5.181 4.740 -0.003 0.000 0.248 175 N C -0.483 174.973 175.510 -0.091 0.000 1.480 175 N CA -0.465 52.446 53.050 -0.232 0.000 0.874 175 N CB 1.080 39.268 38.487 -0.498 0.000 1.433 175 N HN 0.336 nan 8.380 nan 0.000 0.530 176 F N -1.625 118.362 119.950 0.060 0.000 3.084 176 F HA -0.215 4.311 4.527 -0.003 0.000 0.286 176 F C 0.180 176.073 175.800 0.155 0.000 0.855 176 F CA -0.084 57.934 58.000 0.030 0.000 1.091 176 F CB -1.791 37.274 39.000 0.110 0.000 1.177 176 F HN 0.364 nan 8.300 nan 0.000 0.542 177 L N 1.367 122.742 121.223 0.254 0.000 2.477 177 L HA 0.443 4.781 4.340 -0.003 0.000 0.272 177 L C 0.072 177.126 176.870 0.306 0.000 1.157 177 L CA -0.302 54.640 54.840 0.170 0.000 0.889 177 L CB 0.764 42.853 42.059 0.051 0.000 1.158 177 L HN 0.403 nan 8.230 nan 0.000 0.473 178 C N 6.549 126.004 119.300 0.258 0.000 2.891 178 C HA 0.632 5.090 4.460 -0.003 0.000 0.342 178 C C -0.823 174.266 174.990 0.164 0.000 1.126 178 C CA -0.893 58.286 59.018 0.268 0.000 1.322 178 C CB 0.602 28.543 27.740 0.334 0.000 1.763 178 C HN 0.840 nan 8.230 nan 0.000 0.491 179 I N 4.287 124.928 120.570 0.118 0.000 2.498 179 I HA 0.313 4.481 4.170 -0.003 0.000 0.290 179 I C 0.023 176.195 176.117 0.091 0.000 1.032 179 I CA -0.501 60.843 61.300 0.074 0.000 1.073 179 I CB 1.711 39.724 38.000 0.023 0.000 1.251 179 I HN 0.816 nan 8.210 nan 0.000 0.426 180 H N 5.410 124.484 119.070 0.006 0.000 3.115 180 H HA -0.057 4.498 4.556 -0.003 0.000 0.324 180 H C 0.953 176.289 175.328 0.012 0.000 1.007 180 H CA 0.948 57.004 56.048 0.015 0.000 1.385 180 H CB 0.893 30.656 29.762 0.002 0.000 1.351 180 H HN 0.477 nan 8.280 nan 0.000 0.592 181 K N 2.750 123.063 120.400 -0.145 0.000 2.160 181 K HA -0.152 4.166 4.320 -0.003 0.000 0.206 181 K C 1.359 178.033 176.600 0.123 0.000 1.047 181 K CA 1.340 57.618 56.287 -0.015 0.000 0.930 181 K CB 0.133 32.581 32.500 -0.087 0.000 0.720 181 K HN 0.499 nan 8.250 nan 0.000 0.450 182 K N 0.505 121.116 120.400 0.352 0.000 2.487 182 K HA 0.060 4.379 4.320 -0.003 0.000 0.192 182 K C 0.990 177.669 176.600 0.132 0.000 1.027 182 K CA 0.562 56.985 56.287 0.227 0.000 1.054 182 K CB 0.380 33.013 32.500 0.221 0.000 0.824 182 K HN 0.203 nan 8.250 nan 0.000 0.510 183 L N 0.609 121.905 121.223 0.122 0.000 3.066 183 L HA 0.208 4.546 4.340 -0.003 0.000 0.265 183 L C 0.301 177.177 176.870 0.010 0.000 1.232 183 L CA -0.232 54.629 54.840 0.035 0.000 1.031 183 L CB 0.377 42.409 42.059 -0.046 0.000 1.379 183 L HN -0.083 nan 8.230 nan 0.000 0.563 184 R N 0.640 121.158 120.500 0.030 0.000 2.577 184 R HA 0.239 4.578 4.340 -0.003 0.000 0.269 184 R C 0.307 176.614 176.300 0.011 0.000 1.084 184 R CA -0.518 55.591 56.100 0.014 0.000 1.163 184 R CB 0.307 30.618 30.300 0.019 0.000 1.100 184 R HN 0.164 nan 8.270 nan 0.000 0.547 185 N N 0.427 119.130 118.700 0.006 0.000 2.776 185 N HA -0.174 4.565 4.740 -0.003 0.000 0.250 185 N C -0.462 175.053 175.510 0.008 0.000 1.112 185 N CA 1.103 54.157 53.050 0.007 0.000 0.733 185 N CB -0.654 37.840 38.487 0.011 0.000 1.097 185 N HN 0.598 nan 8.380 nan 0.000 0.558 186 K N 0.426 120.827 120.400 0.002 0.000 2.387 186 K HA 0.240 4.558 4.320 -0.003 0.000 0.203 186 K C 0.218 176.817 176.600 -0.001 0.000 1.030 186 K CA -0.389 55.903 56.287 0.007 0.000 1.099 186 K CB 0.602 33.108 32.500 0.010 0.000 0.863 186 K HN 0.141 nan 8.250 nan 0.000 0.529 187 R N 0.735 121.231 120.500 -0.006 0.000 3.422 187 R HA -0.182 4.157 4.340 -0.003 0.000 0.267 187 R C 0.797 177.087 176.300 -0.017 0.000 1.074 187 R CA 0.160 56.256 56.100 -0.007 0.000 0.718 187 R CB -1.797 28.505 30.300 0.004 0.000 1.157 187 R HN 0.199 nan 8.270 nan 0.000 0.440 188 L N -0.364 120.834 121.223 -0.042 0.000 2.209 188 L HA 0.117 4.455 4.340 -0.003 0.000 0.207 188 L C 2.374 179.220 176.870 -0.040 0.000 1.094 188 L CA 2.073 56.871 54.840 -0.072 0.000 0.790 188 L CB -0.269 41.698 42.059 -0.154 0.000 0.932 188 L HN 0.321 nan 8.230 nan 0.000 0.447 189 A N 0.699 123.500 122.820 -0.031 0.000 1.873 189 A HA -0.150 4.168 4.320 -0.003 0.000 0.218 189 A C 0.100 177.671 177.584 -0.022 0.000 1.193 189 A CA 2.166 54.189 52.037 -0.024 0.000 0.629 189 A CB -2.103 16.883 19.000 -0.024 0.000 0.826 189 A HN 0.430 nan 8.150 nan 0.000 0.447 190 P HA -0.112 nan 4.420 nan 0.000 0.217 190 P C 1.495 178.799 177.300 0.008 0.000 1.148 190 P CA 1.407 64.499 63.100 -0.013 0.000 0.828 190 P CB -0.105 31.594 31.700 -0.001 0.000 0.783 191 V N -0.915 119.023 119.914 0.040 0.000 2.379 191 V HA -0.193 3.925 4.120 -0.003 0.000 0.245 191 V C 2.388 178.587 176.094 0.175 0.000 1.044 191 V CA 1.482 63.849 62.300 0.113 0.000 1.036 191 V CB -1.223 30.678 31.823 0.129 0.000 0.664 191 V HN 0.068 nan 8.190 nan 0.000 0.453 192 L N -0.507 120.803 121.223 0.144 0.000 2.046 192 L HA -0.186 4.153 4.340 -0.003 0.000 0.208 192 L C 2.390 179.244 176.870 -0.026 0.000 1.077 192 L CA 1.731 56.657 54.840 0.143 0.000 0.747 192 L CB -0.513 41.585 42.059 0.064 0.000 0.896 192 L HN 0.253 nan 8.230 nan 0.000 0.432 193 I N -0.366 120.157 120.570 -0.079 0.000 2.226 193 I HA -0.296 3.873 4.170 -0.003 0.000 0.245 193 I C 2.506 178.508 176.117 -0.191 0.000 1.100 193 I CA 1.422 62.613 61.300 -0.182 0.000 1.374 193 I CB -0.257 37.627 38.000 -0.194 0.000 1.057 193 I HN 0.196 nan 8.210 nan 0.000 0.413 194 K N 0.222 120.559 120.400 -0.105 0.000 2.148 194 K HA -0.216 4.102 4.320 -0.003 0.000 0.204 194 K C 2.040 178.565 176.600 -0.124 0.000 1.050 194 K CA 1.259 57.491 56.287 -0.090 0.000 0.942 194 K CB -0.059 32.431 32.500 -0.017 0.000 0.724 194 K HN 0.138 nan 8.250 nan 0.000 0.446 195 E N 1.458 121.576 120.200 -0.137 0.000 2.072 195 E HA -0.154 4.195 4.350 -0.003 0.000 0.190 195 E C 1.718 178.136 176.600 -0.303 0.000 0.982 195 E CA 0.795 57.028 56.400 -0.278 0.000 0.803 195 E CB -0.113 29.269 29.700 -0.531 0.000 0.755 195 E HN 0.159 nan 8.360 nan 0.000 0.453 196 I N 0.207 120.607 120.570 -0.282 0.000 2.394 196 I HA -0.171 3.998 4.170 -0.003 0.000 0.251 196 I C 1.870 177.776 176.117 -0.353 0.000 1.136 196 I CA 1.400 62.508 61.300 -0.320 0.000 1.425 196 I CB -0.414 37.389 38.000 -0.328 0.000 1.079 196 I HN 0.092 nan 8.210 nan 0.000 0.425 197 T N 0.670 115.030 114.554 -0.322 0.000 2.746 197 T HA -0.204 4.145 4.350 -0.003 0.000 0.267 197 T C 2.041 176.605 174.700 -0.227 0.000 1.039 197 T CA 1.621 63.534 62.100 -0.311 0.000 1.142 197 T CB -0.297 68.407 68.868 -0.274 0.000 0.866 197 T HN 0.364 nan 8.240 nan 0.000 0.444 198 R N 1.034 121.427 120.500 -0.179 0.000 2.080 198 R HA -0.070 4.269 4.340 -0.003 0.000 0.236 198 R C 2.554 178.769 176.300 -0.141 0.000 1.137 198 R CA 1.429 57.451 56.100 -0.130 0.000 0.943 198 R CB -0.107 30.117 30.300 -0.126 0.000 0.846 198 R HN 0.309 nan 8.270 nan 0.000 0.431 199 R N -0.183 120.225 120.500 -0.155 0.000 2.120 199 R HA -0.086 4.253 4.340 -0.003 0.000 0.234 199 R C 2.237 178.557 176.300 0.034 0.000 1.123 199 R CA 1.404 57.477 56.100 -0.045 0.000 0.975 199 R CB -0.158 30.141 30.300 -0.002 0.000 0.866 199 R HN 0.175 nan 8.270 nan 0.000 0.446 200 V N 1.447 121.222 119.914 -0.233 0.000 2.346 200 V HA -0.159 3.960 4.120 -0.003 0.000 0.244 200 V C 1.633 177.546 176.094 -0.300 0.000 1.037 200 V CA 1.448 63.551 62.300 -0.329 0.000 1.029 200 V CB -0.452 30.991 31.823 -0.634 0.000 0.663 200 V HN 0.273 nan 8.190 nan 0.000 0.454 201 N N 0.351 118.799 118.700 -0.421 0.000 2.205 201 N HA -0.163 4.575 4.740 -0.003 0.000 0.186 201 N C 1.753 176.967 175.510 -0.493 0.000 1.015 201 N CA 0.983 53.573 53.050 -0.767 0.000 0.862 201 N CB -0.306 37.858 38.487 -0.539 0.000 0.986 201 N HN 0.298 nan 8.380 nan 0.000 0.429 202 K N 0.642 120.924 120.400 -0.195 0.000 2.280 202 K HA -0.015 4.303 4.320 -0.003 0.000 0.202 202 K C 0.767 177.337 176.600 -0.049 0.000 1.047 202 K CA 0.716 56.960 56.287 -0.072 0.000 0.942 202 K CB 0.147 32.631 32.500 -0.026 0.000 0.739 202 K HN 0.266 nan 8.250 nan 0.000 0.457 203 Q N 0.307 120.081 119.800 -0.044 0.000 2.222 203 Q HA 0.032 4.371 4.340 -0.003 0.000 0.206 203 Q C -0.313 175.656 176.000 -0.050 0.000 0.877 203 Q CA -0.169 55.638 55.803 0.006 0.000 0.958 203 Q CB -0.099 28.737 28.738 0.163 0.000 1.075 203 Q HN 0.177 nan 8.270 nan 0.000 0.483 204 N N 0.466 119.064 118.700 -0.171 0.000 2.754 204 N HA -0.183 4.556 4.740 -0.003 0.000 0.248 204 N C -1.308 174.016 175.510 -0.311 0.000 1.093 204 N CA 0.376 53.347 53.050 -0.132 0.000 0.699 204 N CB -1.179 37.382 38.487 0.124 0.000 1.016 204 N HN 0.307 nan 8.380 nan 0.000 0.552 205 I N -0.452 119.719 120.570 -0.666 0.000 2.436 205 I HA 0.271 4.440 4.170 -0.003 0.000 0.289 205 I C 0.219 175.890 176.117 -0.744 0.000 1.010 205 I CA -0.612 60.425 61.300 -0.438 0.000 1.098 205 I CB 1.014 38.907 38.000 -0.178 0.000 1.266 205 I HN 0.145 nan 8.210 nan 0.000 0.434 206 W N 3.199 124.563 121.300 0.106 0.000 2.714 206 W HA 0.302 4.960 4.660 -0.003 0.000 0.353 206 W C 0.260 176.917 176.519 0.230 0.000 0.999 206 W CA -0.180 57.254 57.345 0.148 0.000 1.629 206 W CB 0.429 29.960 29.460 0.118 0.000 1.106 206 W HN 0.313 nan 8.180 nan 0.000 0.545 207 Q N 0.788 120.795 119.800 0.345 0.000 2.399 207 Q HA 0.831 5.170 4.340 -0.003 0.000 0.276 207 Q C -0.520 175.669 176.000 0.316 0.000 1.098 207 Q CA -0.619 55.418 55.803 0.389 0.000 0.827 207 Q CB 2.313 31.273 28.738 0.370 0.000 1.386 207 Q HN -0.013 nan 8.270 nan 0.000 0.443 208 A N 0.781 123.819 122.820 0.363 0.000 2.587 208 A HA 0.803 5.121 4.320 -0.003 0.000 0.293 208 A C -2.052 175.686 177.584 0.257 0.000 1.087 208 A CA -0.527 51.658 52.037 0.247 0.000 0.692 208 A CB 1.319 20.394 19.000 0.125 0.000 1.291 208 A HN 0.521 nan 8.150 nan 0.000 0.407 209 L N 1.760 123.081 121.223 0.162 0.000 2.362 209 L HA 0.919 5.257 4.340 -0.003 0.000 0.275 209 L C -1.212 175.773 176.870 0.192 0.000 0.998 209 L CA -0.356 54.508 54.840 0.040 0.000 0.820 209 L CB 1.529 43.478 42.059 -0.183 0.000 1.270 209 L HN 1.009 nan 8.230 nan 0.000 0.415 210 Y N 0.747 121.066 120.300 0.032 0.000 2.656 210 Y HA 0.824 5.373 4.550 -0.002 0.000 0.334 210 Y C -0.835 175.110 175.900 0.076 0.000 1.179 210 Y CA -0.622 57.493 58.100 0.024 0.000 1.050 210 Y CB 0.854 39.315 38.460 0.002 0.000 1.308 210 Y HN 0.690 nan 8.280 nan 0.000 0.456 211 T N -0.938 113.683 114.554 0.111 0.000 2.926 211 T HA 0.990 5.338 4.350 -0.003 0.000 0.289 211 T C -0.106 174.696 174.700 0.170 0.000 1.054 211 T CA -0.327 61.748 62.100 -0.042 0.000 1.015 211 T CB 1.694 70.408 68.868 -0.257 0.000 1.167 211 T HN 1.887 nan 8.240 nan 0.000 0.526 212 G N -0.972 107.920 108.800 0.154 0.000 2.428 212 G HA2 0.602 4.560 3.960 -0.003 0.000 0.304 212 G HA3 0.602 4.560 3.960 -0.003 0.000 0.304 212 G C -0.286 174.731 174.900 0.194 0.000 1.303 212 G CA -0.355 44.869 45.100 0.206 0.000 0.825 212 G HN 0.985 nan 8.290 nan 0.000 0.484 213 G N -0.859 108.045 108.800 0.173 0.000 2.563 213 G HA2 0.436 4.395 3.960 -0.003 0.000 0.283 213 G HA3 0.436 4.395 3.960 -0.003 0.000 0.283 213 G C 1.241 176.256 174.900 0.191 0.000 1.309 213 G CA 0.843 46.040 45.100 0.161 0.000 1.022 213 G HN 0.989 nan 8.290 nan 0.000 0.501 214 S N -0.361 115.427 115.700 0.147 0.000 2.440 214 S HA -0.083 4.385 4.470 -0.003 0.000 0.238 214 S C 1.377 176.059 174.600 0.137 0.000 1.010 214 S CA 0.363 58.643 58.200 0.133 0.000 0.972 214 S CB -0.197 63.046 63.200 0.072 0.000 0.774 214 S HN 0.362 nan 8.310 nan 0.000 0.501 215 I N 2.712 123.346 120.570 0.107 0.000 2.668 215 I HA 0.249 4.417 4.170 -0.003 0.000 0.309 215 I C -0.089 176.057 176.117 0.048 0.000 1.195 215 I CA 0.818 62.159 61.300 0.068 0.000 1.919 215 I CB -1.946 36.081 38.000 0.046 0.000 1.551 215 I HN 0.229 nan 8.210 nan 0.000 0.908 216 L N 6.217 127.475 121.223 0.058 0.000 3.490 216 L HA 0.235 4.574 4.340 -0.003 0.000 0.238 216 L C -2.624 174.298 176.870 0.086 0.000 0.998 216 L CA -0.921 53.901 54.840 -0.029 0.000 1.044 216 L CB 2.649 44.505 42.059 -0.338 0.000 1.618 216 L HN 0.223 nan 8.230 nan 0.000 0.438 217 P HA 0.283 nan 4.420 nan 0.000 0.286 217 P C -0.680 176.743 177.300 0.206 0.000 1.261 217 P CA 0.155 63.327 63.100 0.120 0.000 0.821 217 P CB 1.331 33.071 31.700 0.067 0.000 1.013 218 T N -0.243 114.414 114.554 0.172 0.000 2.648 218 T HA -0.094 4.254 4.350 -0.003 0.000 0.488 218 T C -2.030 172.786 174.700 0.194 0.000 0.793 218 T CA -0.604 61.584 62.100 0.147 0.000 2.554 218 T CB -2.179 66.745 68.868 0.094 0.000 1.654 218 T HN 0.506 nan 8.240 nan 0.000 0.499 219 P HA 0.452 nan 4.420 nan 0.000 0.282 219 P C 1.361 178.587 177.300 -0.123 0.000 1.259 219 P CA -1.071 61.906 63.100 -0.205 0.000 0.826 219 P CB 1.213 32.624 31.700 -0.481 0.000 1.064 220 L N -0.532 120.597 121.223 -0.156 0.000 2.046 220 L HA -0.041 4.298 4.340 -0.003 0.000 0.208 220 L C 1.559 178.389 176.870 -0.065 0.000 1.077 220 L CA 1.829 56.621 54.840 -0.078 0.000 0.747 220 L CB -0.431 41.571 42.059 -0.095 0.000 0.896 220 L HN 0.608 nan 8.230 nan 0.000 0.432 221 T N -2.772 111.738 114.554 -0.073 0.000 2.652 221 T HA 0.230 4.578 4.350 -0.003 0.000 0.303 221 T C -1.436 173.275 174.700 0.018 0.000 1.738 221 T CA -0.583 61.497 62.100 -0.033 0.000 0.969 221 T CB 1.569 70.408 68.868 -0.048 0.000 1.778 221 T HN -0.119 nan 8.240 nan 0.000 0.494 222 T N 1.483 116.061 114.554 0.041 0.000 2.848 222 T HA 0.655 5.003 4.350 -0.003 0.000 0.285 222 T C -0.658 174.133 174.700 0.152 0.000 0.995 222 T CA -0.403 61.749 62.100 0.087 0.000 0.970 222 T CB 0.667 69.545 68.868 0.018 0.000 0.976 222 T HN 0.801 nan 8.240 nan 0.000 0.441 223 C N 2.234 121.664 119.300 0.217 0.000 2.470 223 C HA 0.836 5.294 4.460 -0.003 0.000 0.341 223 C C 0.343 175.432 174.990 0.165 0.000 1.190 223 C CA -0.981 58.136 59.018 0.165 0.000 1.904 223 C CB 1.428 29.267 27.740 0.166 0.000 2.354 223 C HN 0.997 nan 8.230 nan 0.000 0.509 224 R N 0.379 120.912 120.500 0.054 0.000 2.589 224 R HA 0.545 4.883 4.340 -0.003 0.000 0.293 224 R C -1.591 174.590 176.300 -0.198 0.000 0.963 224 R CA -0.203 55.830 56.100 -0.111 0.000 0.905 224 R CB 0.437 30.677 30.300 -0.100 0.000 1.144 224 R HN 0.674 nan 8.270 nan 0.000 0.459 225 Y N 1.958 122.144 120.300 -0.190 0.000 2.336 225 Y HA 0.207 4.756 4.550 -0.003 0.000 0.331 225 Y C 0.291 176.015 175.900 -0.293 0.000 1.211 225 Y CA 0.580 58.569 58.100 -0.184 0.000 1.346 225 Y CB 1.071 39.442 38.460 -0.148 0.000 1.271 225 Y HN 0.366 nan 8.280 nan 0.000 0.538 226 Q N 2.674 122.373 119.800 -0.169 0.000 2.394 226 Q HA 0.385 4.724 4.340 -0.003 0.000 0.273 226 Q C -1.296 174.594 176.000 -0.182 0.000 1.089 226 Q CA -0.772 54.978 55.803 -0.089 0.000 0.812 226 Q CB 2.517 31.305 28.738 0.083 0.000 1.353 226 Q HN 0.707 nan 8.270 nan 0.000 0.438 227 H N 1.389 120.635 119.070 0.295 0.000 2.667 227 H HA 0.409 4.963 4.556 -0.003 0.000 0.353 227 H C -0.593 174.684 175.328 -0.086 0.000 1.072 227 H CA -0.598 55.535 56.048 0.142 0.000 1.214 227 H CB 2.175 32.037 29.762 0.166 0.000 1.600 227 H HN 0.185 nan 8.280 nan 0.000 0.527 228 R N 3.669 123.997 120.500 -0.286 0.000 2.352 228 R HA 0.319 4.657 4.340 -0.003 0.000 0.304 228 R C -3.032 173.001 176.300 -0.445 0.000 1.104 228 R CA -2.260 53.459 56.100 -0.634 0.000 0.991 228 R CB 0.655 30.067 30.300 -1.480 0.000 1.140 228 R HN 0.390 nan 8.270 nan 0.000 0.540 229 P HA 0.037 nan 4.420 nan 0.000 0.265 229 P C 0.531 177.604 177.300 -0.378 0.000 1.193 229 P CA -0.045 62.757 63.100 -0.496 0.000 0.765 229 P CB 0.751 32.027 31.700 -0.707 0.000 0.823 230 I N 1.902 122.317 120.570 -0.258 0.000 3.565 230 I HA 0.083 4.251 4.170 -0.003 0.000 0.287 230 I C 0.802 176.861 176.117 -0.096 0.000 1.193 230 I CA 1.133 62.336 61.300 -0.162 0.000 1.402 230 I CB -0.713 37.195 38.000 -0.154 0.000 1.284 230 I HN 0.375 nan 8.210 nan 0.000 0.454 231 N N 0.211 118.835 118.700 -0.127 0.000 2.918 231 N HA 0.032 4.771 4.740 -0.003 0.000 0.270 231 N C 0.828 176.296 175.510 -0.070 0.000 1.536 231 N CA -0.417 52.589 53.050 -0.074 0.000 0.877 231 N CB 0.410 38.825 38.487 -0.119 0.000 1.190 231 N HN 0.147 nan 8.380 nan 0.000 0.492 232 W N 2.136 123.354 121.300 -0.138 0.000 2.305 232 W HA -0.258 4.401 4.660 -0.002 0.000 0.308 232 W C 2.378 178.874 176.519 -0.038 0.000 1.226 232 W CA 1.785 59.066 57.345 -0.106 0.000 1.253 232 W CB -0.226 29.233 29.460 -0.001 0.000 1.146 232 W HN 0.368 nan 8.180 nan 0.000 0.507 233 S N 0.097 115.910 115.700 0.188 0.000 2.374 233 S HA -0.324 4.144 4.470 -0.003 0.000 0.227 233 S C 2.046 176.567 174.600 -0.132 0.000 1.037 233 S CA 2.026 60.281 58.200 0.092 0.000 1.024 233 S CB -0.638 62.660 63.200 0.164 0.000 0.861 233 S HN 0.413 nan 8.310 nan 0.000 0.456 234 K N 0.230 120.513 120.400 -0.195 0.000 2.097 234 K HA 0.035 4.354 4.320 -0.003 0.000 0.205 234 K C 2.134 178.494 176.600 -0.400 0.000 1.050 234 K CA 1.181 57.262 56.287 -0.344 0.000 0.938 234 K CB -0.228 32.023 32.500 -0.415 0.000 0.718 234 K HN 0.419 nan 8.250 nan 0.000 0.442 235 L N -0.082 120.872 121.223 -0.448 0.000 2.083 235 L HA -0.198 4.140 4.340 -0.003 0.000 0.209 235 L C 2.608 179.220 176.870 -0.431 0.000 1.083 235 L CA 1.501 56.066 54.840 -0.459 0.000 0.752 235 L CB -0.657 41.078 42.059 -0.539 0.000 0.899 235 L HN 0.358 nan 8.230 nan 0.000 0.433 236 H N 0.418 119.021 119.070 -0.778 0.000 2.326 236 H HA -0.167 4.387 4.556 -0.003 0.000 0.301 236 H C 1.856 176.985 175.328 -0.333 0.000 1.081 236 H CA 1.757 57.384 56.048 -0.701 0.000 1.334 236 H CB -0.079 29.094 29.762 -0.982 0.000 1.385 236 H HN 0.183 nan 8.280 nan 0.000 0.504 237 D N -0.263 119.954 120.400 -0.305 0.000 2.190 237 D HA -0.137 4.502 4.640 -0.003 0.000 0.200 237 D C 1.925 178.139 176.300 -0.144 0.000 0.992 237 D CA 1.681 55.566 54.000 -0.190 0.000 0.854 237 D CB -0.177 40.632 40.800 0.015 0.000 0.936 237 D HN 0.489 nan 8.370 nan 0.000 0.462 238 V N -4.203 115.635 119.914 -0.128 0.000 3.621 238 V HA 0.519 4.637 4.120 -0.003 0.000 0.285 238 V C 1.353 177.449 176.094 0.003 0.000 1.346 238 V CA 0.519 62.814 62.300 -0.008 0.000 1.104 238 V CB 0.196 32.095 31.823 0.127 0.000 0.913 238 V HN 0.178 nan 8.190 nan 0.000 0.432 239 G N 0.227 108.949 108.800 -0.132 0.000 2.136 239 G HA2 -0.362 3.597 3.960 -0.003 0.000 0.242 239 G HA3 -0.362 3.597 3.960 -0.003 0.000 0.242 239 G C 0.321 175.198 174.900 -0.039 0.000 0.989 239 G CA 0.544 45.534 45.100 -0.183 0.000 0.682 239 G HN 0.651 nan 8.290 nan 0.000 0.522 240 F N 2.064 121.964 119.950 -0.084 0.000 2.293 240 F HA 0.332 4.857 4.527 -0.003 0.000 0.297 240 F C 1.506 177.163 175.800 -0.238 0.000 1.089 240 F CA 1.700 59.631 58.000 -0.115 0.000 1.377 240 F CB 0.284 39.080 39.000 -0.340 0.000 1.051 240 F HN 0.525 nan 8.300 nan 0.000 0.511 241 S N -1.329 114.273 115.700 -0.163 0.000 2.569 241 S HA 0.552 5.020 4.470 -0.003 0.000 0.280 241 S C -1.376 173.081 174.600 -0.238 0.000 1.111 241 S CA -0.731 57.387 58.200 -0.137 0.000 0.887 241 S CB 1.816 64.991 63.200 -0.041 0.000 1.095 241 S HN 0.204 nan 8.310 nan 0.000 0.476 242 H N 0.100 119.294 119.070 0.207 0.000 2.616 242 H HA 0.636 5.191 4.556 -0.003 0.000 0.353 242 H C -0.785 174.776 175.328 0.389 0.000 1.170 242 H CA -0.801 55.421 56.048 0.290 0.000 1.212 242 H CB 0.989 30.855 29.762 0.174 0.000 1.653 242 H HN 0.542 nan 8.280 nan 0.000 0.537 243 L N 3.598 125.097 121.223 0.461 0.000 2.313 243 L HA 0.322 4.660 4.340 -0.003 0.000 0.282 243 L C -2.229 174.763 176.870 0.203 0.000 1.092 243 L CA -1.525 53.503 54.840 0.313 0.000 0.831 243 L CB -0.003 42.153 42.059 0.160 0.000 1.159 243 L HN 0.539 nan 8.230 nan 0.000 0.442 244 P HA 0.228 nan 4.420 nan 0.000 0.272 244 P C -2.630 174.698 177.300 0.047 0.000 1.230 244 P CA -0.941 62.210 63.100 0.086 0.000 0.788 244 P CB -0.263 31.466 31.700 0.049 0.000 0.949 245 P HA -0.012 nan 4.420 nan 0.000 0.271 245 P C -0.232 177.069 177.300 0.001 0.000 1.218 245 P CA 0.148 63.261 63.100 0.022 0.000 0.780 245 P CB 0.278 31.990 31.700 0.021 0.000 0.901 246 N N -1.660 117.038 118.700 -0.003 0.000 2.753 246 N HA -0.189 4.550 4.740 -0.003 0.000 0.251 246 N C -0.010 175.479 175.510 -0.036 0.000 1.097 246 N CA 1.117 54.158 53.050 -0.016 0.000 0.786 246 N CB -1.355 37.121 38.487 -0.017 0.000 1.137 246 N HN 0.566 nan 8.380 nan 0.000 0.566 247 Q N -0.147 119.628 119.800 -0.042 0.000 2.348 247 Q HA 0.671 5.009 4.340 -0.003 0.000 0.271 247 Q C -0.377 175.570 176.000 -0.088 0.000 1.067 247 Q CA -0.374 55.378 55.803 -0.084 0.000 0.839 247 Q CB 1.978 30.652 28.738 -0.107 0.000 1.354 247 Q HN 0.168 nan 8.270 nan 0.000 0.447 248 T N 0.162 114.640 114.554 -0.127 0.000 2.942 248 T HA 0.388 4.737 4.350 -0.003 0.000 0.289 248 T C 0.526 175.116 174.700 -0.183 0.000 1.044 248 T CA -0.447 61.588 62.100 -0.108 0.000 1.023 248 T CB 0.810 69.635 68.868 -0.073 0.000 1.123 248 T HN 0.636 nan 8.240 nan 0.000 0.512 249 K N 0.789 121.128 120.400 -0.102 0.000 2.113 249 K HA -0.105 4.213 4.320 -0.003 0.000 0.208 249 K C 2.346 178.876 176.600 -0.117 0.000 1.047 249 K CA 1.925 58.172 56.287 -0.067 0.000 0.928 249 K CB -0.133 32.439 32.500 0.120 0.000 0.716 249 K HN 0.671 nan 8.250 nan 0.000 0.446 250 S N 0.434 116.082 115.700 -0.086 0.000 2.414 250 S HA -0.104 4.365 4.470 -0.003 0.000 0.227 250 S C 2.106 176.621 174.600 -0.141 0.000 1.022 250 S CA 1.133 59.285 58.200 -0.079 0.000 0.958 250 S CB -0.193 62.980 63.200 -0.045 0.000 0.797 250 S HN 0.310 nan 8.310 nan 0.000 0.493 251 S N 1.805 117.396 115.700 -0.182 0.000 2.402 251 S HA 0.036 4.504 4.470 -0.003 0.000 0.229 251 S C 1.954 176.367 174.600 -0.311 0.000 1.021 251 S CA 0.858 58.934 58.200 -0.207 0.000 0.974 251 S CB -0.543 62.547 63.200 -0.184 0.000 0.800 251 S HN 0.314 nan 8.310 nan 0.000 0.484 252 M N 1.479 120.800 119.600 -0.465 0.000 2.123 252 M HA 0.101 4.579 4.480 -0.003 0.000 0.263 252 M C 2.387 178.419 176.300 -0.447 0.000 1.069 252 M CA 0.912 55.786 55.300 -0.709 0.000 1.133 252 M CB -1.639 30.038 32.600 -1.538 0.000 1.356 252 M HN 0.253 nan 8.290 nan 0.000 0.415 253 V N 0.855 120.608 119.914 -0.268 0.000 2.332 253 V HA -0.264 3.855 4.120 -0.003 0.000 0.248 253 V C 2.702 178.769 176.094 -0.046 0.000 1.055 253 V CA 1.941 64.231 62.300 -0.018 0.000 1.038 253 V CB -1.348 30.502 31.823 0.044 0.000 0.651 253 V HN 0.500 nan 8.190 nan 0.000 0.450 254 A N 0.365 123.117 122.820 -0.112 0.000 1.930 254 A HA -0.178 4.141 4.320 -0.003 0.000 0.217 254 A C 2.520 180.013 177.584 -0.151 0.000 1.175 254 A CA 2.013 53.986 52.037 -0.107 0.000 0.627 254 A CB -0.644 18.289 19.000 -0.110 0.000 0.815 254 A HN 0.687 nan 8.150 nan 0.000 0.443 255 S N -1.905 113.640 115.700 -0.259 0.000 2.453 255 S HA -0.087 4.381 4.470 -0.003 0.000 0.231 255 S C 1.544 175.899 174.600 -0.409 0.000 1.005 255 S CA 1.114 59.090 58.200 -0.372 0.000 0.949 255 S CB -0.575 62.299 63.200 -0.544 0.000 0.774 255 S HN 0.527 nan 8.310 nan 0.000 0.510 256 Y N 2.125 122.353 120.300 -0.120 0.000 2.462 256 Y HA 0.357 4.905 4.550 -0.002 0.000 0.261 256 Y C 1.204 177.056 175.900 -0.080 0.000 1.146 256 Y CA -0.568 57.478 58.100 -0.090 0.000 1.283 256 Y CB -0.669 37.759 38.460 -0.053 0.000 1.090 256 Y HN 0.133 nan 8.280 nan 0.000 0.526 257 T N 2.802 117.383 114.554 0.045 0.000 2.946 257 T HA 0.206 4.555 4.350 -0.003 0.000 0.312 257 T C -0.111 174.579 174.700 -0.018 0.000 1.066 257 T CA 0.631 62.736 62.100 0.008 0.000 1.138 257 T CB 0.126 68.984 68.868 -0.017 0.000 1.014 257 T HN 0.035 nan 8.240 nan 0.000 0.544 258 L N 3.537 124.742 121.223 -0.031 0.000 2.359 258 L HA 0.506 4.844 4.340 -0.003 0.000 0.256 258 L C -2.238 174.600 176.870 -0.052 0.000 1.026 258 L CA -2.566 52.243 54.840 -0.052 0.000 0.828 258 L CB 2.001 44.014 42.059 -0.077 0.000 1.406 258 L HN 0.404 nan 8.230 nan 0.000 0.413 259 P HA 0.164 nan 4.420 nan 0.000 0.272 259 P C -0.406 176.861 177.300 -0.055 0.000 1.240 259 P CA -0.335 62.735 63.100 -0.050 0.000 0.791 259 P CB 0.516 32.187 31.700 -0.048 0.000 0.978 260 N N 0.222 118.894 118.700 -0.048 0.000 2.336 260 N HA 0.063 4.802 4.740 -0.003 0.000 0.189 260 N C -0.343 175.135 175.510 -0.053 0.000 1.113 260 N CA 0.576 53.594 53.050 -0.052 0.000 0.858 260 N CB -0.037 38.424 38.487 -0.044 0.000 0.970 260 N HN 0.391 nan 8.380 nan 0.000 0.471 261 N N 0.910 119.582 118.700 -0.046 0.000 2.225 261 N HA 0.330 5.068 4.740 -0.003 0.000 0.298 261 N C -2.722 172.764 175.510 -0.040 0.000 1.076 261 N CA -1.009 52.018 53.050 -0.038 0.000 0.792 261 N CB 2.735 41.208 38.487 -0.024 0.000 1.498 261 N HN -0.054 nan 8.380 nan 0.000 0.474 262 P HA 0.163 nan 4.420 nan 0.000 0.269 262 P C -0.051 177.237 177.300 -0.019 0.000 1.215 262 P CA -0.044 63.035 63.100 -0.034 0.000 0.780 262 P CB 1.603 33.289 31.700 -0.023 0.000 0.898 263 K N 0.677 121.064 120.400 -0.021 0.000 2.276 263 K HA 0.173 4.491 4.320 -0.003 0.000 0.198 263 K C 0.775 177.379 176.600 0.006 0.000 1.052 263 K CA 0.151 56.431 56.287 -0.012 0.000 0.984 263 K CB -0.064 32.422 32.500 -0.022 0.000 0.836 263 K HN 0.347 nan 8.250 nan 0.000 0.490 264 L N 2.631 123.865 121.223 0.017 0.000 2.455 264 L HA 0.041 4.379 4.340 -0.003 0.000 0.272 264 L C 0.246 177.141 176.870 0.042 0.000 1.174 264 L CA -0.200 54.661 54.840 0.036 0.000 0.869 264 L CB 0.316 42.411 42.059 0.061 0.000 1.130 264 L HN 0.002 nan 8.230 nan 0.000 0.474 265 K N 2.305 122.728 120.400 0.040 0.000 2.249 265 K HA 0.319 4.638 4.320 -0.003 0.000 0.280 265 K C 0.912 177.542 176.600 0.049 0.000 1.033 265 K CA 0.563 56.873 56.287 0.039 0.000 0.946 265 K CB 1.246 33.765 32.500 0.032 0.000 1.005 265 K HN 0.876 nan 8.250 nan 0.000 0.469 266 G N 1.412 110.242 108.800 0.050 0.000 2.213 266 G HA2 -0.256 3.702 3.960 -0.003 0.000 0.236 266 G HA3 -0.256 3.702 3.960 -0.003 0.000 0.236 266 G C -0.102 174.839 174.900 0.069 0.000 0.991 266 G CA -0.091 45.041 45.100 0.055 0.000 0.629 266 G HN 0.473 nan 8.290 nan 0.000 0.517 267 L N 2.206 123.477 121.223 0.080 0.000 2.462 267 L HA 0.699 5.038 4.340 -0.003 0.000 0.272 267 L C 0.724 177.671 176.870 0.128 0.000 1.166 267 L CA 0.407 55.311 54.840 0.107 0.000 0.880 267 L CB 0.251 42.375 42.059 0.108 0.000 1.142 267 L HN 0.616 nan 8.230 nan 0.000 0.473 268 R N 3.367 123.960 120.500 0.154 0.000 2.692 268 R HA 0.665 5.003 4.340 -0.003 0.000 0.269 268 R C -2.971 173.389 176.300 0.101 0.000 1.030 268 R CA -1.968 54.217 56.100 0.141 0.000 0.882 268 R CB 0.580 30.919 30.300 0.064 0.000 1.250 268 R HN 0.244 nan 8.270 nan 0.000 0.465 269 P HA -0.013 nan 4.420 nan 0.000 0.268 269 P C -0.486 176.690 177.300 -0.207 0.000 1.205 269 P CA -0.193 62.713 63.100 -0.323 0.000 0.771 269 P CB 0.569 32.106 31.700 -0.272 0.000 0.858 270 M N 2.830 122.277 119.600 -0.256 0.000 2.243 270 M HA 0.249 4.727 4.480 -0.003 0.000 0.341 270 M C 0.047 176.267 176.300 -0.135 0.000 1.130 270 M CA 0.633 55.844 55.300 -0.148 0.000 1.162 270 M CB 0.455 32.975 32.600 -0.133 0.000 1.497 270 M HN 0.461 nan 8.290 nan 0.000 0.456 271 T N 0.450 114.949 114.554 -0.091 0.000 2.864 271 T HA 0.549 4.898 4.350 -0.003 0.000 0.289 271 T C 0.869 175.534 174.700 -0.058 0.000 1.082 271 T CA -0.420 61.635 62.100 -0.075 0.000 1.009 271 T CB 1.268 70.103 68.868 -0.054 0.000 1.234 271 T HN 0.729 nan 8.240 nan 0.000 0.526 272 G N 0.351 109.124 108.800 -0.045 0.000 2.479 272 G HA2 -0.114 3.845 3.960 -0.003 0.000 0.220 272 G HA3 -0.114 3.845 3.960 -0.003 0.000 0.220 272 G C 1.299 176.189 174.900 -0.016 0.000 1.115 272 G CA 0.273 45.357 45.100 -0.026 0.000 0.757 272 G HN 0.655 nan 8.290 nan 0.000 0.560 273 K N 0.901 121.289 120.400 -0.020 0.000 2.288 273 K HA -0.009 4.309 4.320 -0.003 0.000 0.201 273 K C 1.395 177.984 176.600 -0.018 0.000 1.048 273 K CA 0.744 57.022 56.287 -0.015 0.000 0.956 273 K CB -0.006 32.485 32.500 -0.015 0.000 0.746 273 K HN 0.321 nan 8.250 nan 0.000 0.461 274 D N 0.882 121.266 120.400 -0.026 0.000 2.348 274 D HA -0.063 4.576 4.640 -0.003 0.000 0.211 274 D C 1.946 178.230 176.300 -0.027 0.000 0.998 274 D CA 0.411 54.392 54.000 -0.032 0.000 0.873 274 D CB 0.043 40.816 40.800 -0.045 0.000 0.925 274 D HN 0.015 nan 8.370 nan 0.000 0.524 275 V N 0.226 120.141 119.914 0.002 0.000 2.231 275 V HA -0.306 3.812 4.120 -0.003 0.000 0.250 275 V C 2.488 178.583 176.094 0.001 0.000 1.058 275 V CA 2.340 64.683 62.300 0.071 0.000 1.022 275 V CB -1.382 30.498 31.823 0.095 0.000 0.640 275 V HN 0.123 nan 8.190 nan 0.000 0.445 276 S N 0.116 115.793 115.700 -0.039 0.000 2.383 276 S HA -0.219 4.250 4.470 -0.003 0.000 0.229 276 S C 1.970 176.492 174.600 -0.131 0.000 1.030 276 S CA 2.418 60.561 58.200 -0.096 0.000 1.002 276 S CB -0.867 62.299 63.200 -0.056 0.000 0.829 276 S HN 0.844 nan 8.310 nan 0.000 0.467 277 T N 1.129 115.628 114.554 -0.091 0.000 2.896 277 T HA 0.038 4.387 4.350 -0.003 0.000 0.263 277 T C 1.828 176.453 174.700 -0.125 0.000 1.050 277 T CA 1.218 63.266 62.100 -0.085 0.000 1.140 277 T CB -0.294 68.547 68.868 -0.046 0.000 0.877 277 T HN 0.272 nan 8.240 nan 0.000 0.457 278 V N 1.553 121.376 119.914 -0.151 0.000 2.427 278 V HA -0.059 4.060 4.120 -0.003 0.000 0.248 278 V C 2.359 178.225 176.094 -0.380 0.000 1.051 278 V CA 0.999 63.155 62.300 -0.241 0.000 1.048 278 V CB -0.597 31.058 31.823 -0.281 0.000 0.666 278 V HN 0.299 nan 8.190 nan 0.000 0.456 279 L N 0.194 121.083 121.223 -0.556 0.000 2.046 279 L HA -0.111 4.228 4.340 -0.003 0.000 0.208 279 L C 2.527 178.990 176.870 -0.679 0.000 1.077 279 L CA 2.047 56.285 54.840 -1.005 0.000 0.747 279 L CB -0.726 40.680 42.059 -1.088 0.000 0.896 279 L HN 0.280 nan 8.230 nan 0.000 0.432 280 S N -0.482 114.986 115.700 -0.388 0.000 2.368 280 S HA -0.176 4.292 4.470 -0.003 0.000 0.225 280 S C 1.812 176.379 174.600 -0.056 0.000 1.030 280 S CA 1.514 59.604 58.200 -0.183 0.000 0.999 280 S CB -0.579 62.567 63.200 -0.090 0.000 0.844 280 S HN 0.473 nan 8.310 nan 0.000 0.459 281 L N 1.548 122.737 121.223 -0.056 0.000 2.046 281 L HA 0.018 4.357 4.340 -0.003 0.000 0.208 281 L C 2.056 178.997 176.870 0.118 0.000 1.077 281 L CA 1.456 56.332 54.840 0.060 0.000 0.747 281 L CB -0.709 41.387 42.059 0.063 0.000 0.896 281 L HN 0.269 nan 8.230 nan 0.000 0.432 282 L N -1.191 120.060 121.223 0.046 0.000 2.017 282 L HA -0.226 4.112 4.340 -0.003 0.000 0.208 282 L C 2.341 179.366 176.870 0.258 0.000 1.073 282 L CA 1.853 56.799 54.840 0.176 0.000 0.745 282 L CB -0.911 41.201 42.059 0.089 0.000 0.894 282 L HN 0.382 nan 8.230 nan 0.000 0.432 283 Y N -0.181 120.110 120.300 -0.015 0.000 2.165 283 Y HA -0.350 4.199 4.550 -0.003 0.000 0.286 283 Y C 2.746 178.631 175.900 -0.025 0.000 1.155 283 Y CA 1.328 59.417 58.100 -0.019 0.000 1.164 283 Y CB -0.103 38.332 38.460 -0.042 0.000 0.978 283 Y HN 0.282 nan 8.280 nan 0.000 0.513 284 K N -0.041 120.463 120.400 0.173 0.000 2.026 284 K HA -0.272 4.047 4.320 -0.003 0.000 0.208 284 K C 2.029 178.566 176.600 -0.105 0.000 1.048 284 K CA 1.661 58.000 56.287 0.087 0.000 0.929 284 K CB -0.552 32.053 32.500 0.176 0.000 0.713 284 K HN 0.302 nan 8.250 nan 0.000 0.439 285 Y N 1.673 121.832 120.300 -0.235 0.000 2.181 285 Y HA -0.202 4.346 4.550 -0.003 0.000 0.288 285 Y C 2.078 177.670 175.900 -0.514 0.000 1.146 285 Y CA 1.705 59.477 58.100 -0.547 0.000 1.164 285 Y CB 0.053 38.386 38.460 -0.212 0.000 0.982 285 Y HN 0.209 nan 8.280 nan 0.000 0.515 286 Q N 0.060 119.759 119.800 -0.168 0.000 2.297 286 Q HA -0.196 4.142 4.340 -0.003 0.000 0.208 286 Q C 1.821 177.584 176.000 -0.396 0.000 0.981 286 Q CA 1.185 56.881 55.803 -0.177 0.000 0.876 286 Q CB -0.083 28.725 28.738 0.117 0.000 0.921 286 Q HN 0.598 nan 8.270 nan 0.000 0.446 287 E N 0.747 120.710 120.200 -0.394 0.000 2.171 287 E HA -0.212 4.136 4.350 -0.003 0.000 0.197 287 E C 1.766 178.118 176.600 -0.412 0.000 0.997 287 E CA 1.040 57.248 56.400 -0.320 0.000 0.810 287 E CB -0.139 29.414 29.700 -0.245 0.000 0.738 287 E HN 0.418 nan 8.360 nan 0.000 0.467 288 R N -0.096 119.964 120.500 -0.732 0.000 2.152 288 R HA -0.067 4.271 4.340 -0.003 0.000 0.232 288 R C 0.681 176.650 176.300 -0.552 0.000 1.117 288 R CA 0.618 56.281 56.100 -0.728 0.000 0.981 288 R CB -0.225 29.451 30.300 -1.039 0.000 0.870 288 R HN 0.029 nan 8.270 nan 0.000 0.451 289 F N 0.335 120.196 119.950 -0.150 0.000 2.380 289 F HA 0.174 4.700 4.527 -0.003 0.000 0.319 289 F C 1.311 177.073 175.800 -0.063 0.000 1.113 289 F CA -1.345 56.600 58.000 -0.092 0.000 1.056 289 F CB 0.368 39.320 39.000 -0.080 0.000 1.289 289 F HN -0.268 nan 8.300 nan 0.000 0.515 290 D N 0.008 120.509 120.400 0.168 0.000 2.201 290 D HA 0.086 4.724 4.640 -0.003 0.000 0.209 290 D C 0.205 176.552 176.300 0.078 0.000 0.961 290 D CA 1.234 55.288 54.000 0.090 0.000 0.861 290 D CB 0.399 41.243 40.800 0.072 0.000 0.997 290 D HN 0.335 nan 8.370 nan 0.000 0.486 291 I N 0.688 121.295 120.570 0.061 0.000 2.465 291 I HA 0.389 4.557 4.170 -0.003 0.000 0.291 291 I C -1.413 174.740 176.117 0.061 0.000 1.014 291 I CA -0.601 60.726 61.300 0.044 0.000 1.093 291 I CB 1.850 39.822 38.000 -0.047 0.000 1.267 291 I HN -0.348 nan 8.210 nan 0.000 0.431 292 V N 6.511 126.478 119.914 0.088 0.000 3.114 292 V HA 0.396 4.514 4.120 -0.003 0.000 0.308 292 V C -0.876 175.245 176.094 0.045 0.000 1.168 292 V CA -0.506 61.845 62.300 0.085 0.000 1.015 292 V CB 2.405 34.280 31.823 0.086 0.000 1.050 292 V HN 0.792 nan 8.190 nan 0.000 0.433 293 Q N 2.331 122.113 119.800 -0.031 0.000 2.230 293 Q HA 0.701 5.039 4.340 -0.003 0.000 0.253 293 Q C -1.679 174.078 176.000 -0.406 0.000 0.919 293 Q CA -0.489 55.176 55.803 -0.229 0.000 0.908 293 Q CB 1.620 30.147 28.738 -0.352 0.000 1.245 293 Q HN 0.648 nan 8.270 nan 0.000 0.437 294 L N 3.623 124.581 121.223 -0.441 0.000 2.330 294 L HA 0.647 4.985 4.340 -0.003 0.000 0.271 294 L C -0.987 175.676 176.870 -0.345 0.000 1.013 294 L CA -0.830 53.871 54.840 -0.230 0.000 0.816 294 L CB 1.273 43.260 42.059 -0.121 0.000 1.287 294 L HN 0.657 nan 8.230 nan 0.000 0.435 295 F N -1.265 118.849 119.950 0.273 0.000 2.599 295 F HA 0.509 5.034 4.527 -0.003 0.000 0.311 295 F C 0.477 176.383 175.800 0.177 0.000 1.076 295 F CA -0.926 57.219 58.000 0.243 0.000 0.937 295 F CB 2.119 41.299 39.000 0.301 0.000 1.282 295 F HN 0.422 nan 8.300 nan 0.000 0.460 296 T N -2.867 111.908 114.554 0.367 0.000 2.847 296 T HA 0.275 4.624 4.350 -0.003 0.000 0.279 296 T C 0.746 175.579 174.700 0.221 0.000 0.984 296 T CA -0.610 61.625 62.100 0.224 0.000 0.988 296 T CB 1.329 70.299 68.868 0.171 0.000 1.040 296 T HN 0.728 nan 8.240 nan 0.000 0.528 297 E N 0.508 120.786 120.200 0.131 0.000 2.110 297 E HA -0.194 4.155 4.350 -0.003 0.000 0.193 297 E C 2.153 178.851 176.600 0.163 0.000 0.988 297 E CA 1.647 58.115 56.400 0.115 0.000 0.804 297 E CB -0.019 29.716 29.700 0.059 0.000 0.745 297 E HN 0.922 nan 8.360 nan 0.000 0.458 298 E N 0.881 121.167 120.200 0.145 0.000 2.152 298 E HA -0.173 4.175 4.350 -0.003 0.000 0.192 298 E C 1.716 178.420 176.600 0.174 0.000 0.983 298 E CA 0.790 57.269 56.400 0.132 0.000 0.818 298 E CB -0.129 29.625 29.700 0.091 0.000 0.758 298 E HN 0.251 nan 8.360 nan 0.000 0.467 299 E N 0.426 120.777 120.200 0.252 0.000 2.031 299 E HA -0.148 4.201 4.350 -0.003 0.000 0.193 299 E C 1.759 178.641 176.600 0.470 0.000 0.994 299 E CA 1.193 57.807 56.400 0.358 0.000 0.800 299 E CB -0.241 29.789 29.700 0.551 0.000 0.752 299 E HN 0.296 nan 8.360 nan 0.000 0.447 300 F N 1.853 121.946 119.950 0.239 0.000 2.171 300 F HA -0.219 4.306 4.527 -0.003 0.000 0.300 300 F C 2.382 178.207 175.800 0.043 0.000 1.090 300 F CA 1.336 59.309 58.000 -0.045 0.000 1.293 300 F CB 0.156 38.981 39.000 -0.292 0.000 1.013 300 F HN -0.147 nan 8.300 nan 0.000 0.486 301 K N -0.614 119.869 120.400 0.138 0.000 2.026 301 K HA -0.298 4.021 4.320 -0.003 0.000 0.208 301 K C 2.094 178.719 176.600 0.041 0.000 1.048 301 K CA 1.949 58.261 56.287 0.040 0.000 0.929 301 K CB -0.506 32.042 32.500 0.081 0.000 0.713 301 K HN 0.406 nan 8.250 nan 0.000 0.439 302 H N -0.775 118.282 119.070 -0.022 0.000 2.290 302 H HA -0.162 4.392 4.556 -0.002 0.000 0.298 302 H C 1.687 177.056 175.328 0.069 0.000 1.087 302 H CA 2.697 58.689 56.048 -0.093 0.000 1.291 302 H CB -0.399 29.143 29.762 -0.367 0.000 1.369 302 H HN 0.319 nan 8.280 nan 0.000 0.492 303 W N -0.542 120.935 121.300 0.295 0.000 2.402 303 W HA -0.136 4.522 4.660 -0.002 0.000 0.286 303 W C 2.131 178.901 176.519 0.417 0.000 1.221 303 W CA 0.263 57.861 57.345 0.422 0.000 1.257 303 W CB 0.075 29.792 29.460 0.429 0.000 1.120 303 W HN 0.271 nan 8.180 nan 0.000 0.551 304 M N -1.101 118.595 119.600 0.161 0.000 2.394 304 M HA 0.105 4.584 4.480 -0.003 0.000 0.266 304 M C 1.595 177.867 176.300 -0.048 0.000 1.098 304 M CA 1.338 56.627 55.300 -0.019 0.000 1.149 304 M CB -0.859 31.463 32.600 -0.463 0.000 1.369 304 M HN 0.118 nan 8.290 nan 0.000 0.450 305 L N -1.432 119.749 121.223 -0.071 0.000 2.781 305 L HA 0.395 4.734 4.340 -0.003 0.000 0.245 305 L C 0.952 177.722 176.870 -0.166 0.000 1.118 305 L CA 0.065 54.827 54.840 -0.130 0.000 0.918 305 L CB 0.289 42.284 42.059 -0.107 0.000 1.246 305 L HN 0.421 nan 8.230 nan 0.000 0.526 306 G N 0.148 108.865 108.800 -0.138 0.000 2.760 306 G HA2 -0.321 3.638 3.960 -0.003 0.000 0.246 306 G HA3 -0.321 3.638 3.960 -0.003 0.000 0.246 306 G C -0.414 174.466 174.900 -0.033 0.000 1.359 306 G CA -0.340 44.640 45.100 -0.201 0.000 0.861 306 G HN 0.419 nan 8.290 nan 0.000 0.541 307 H N 0.945 119.973 119.070 -0.070 0.000 3.432 307 H HA 0.225 4.780 4.556 -0.003 0.000 0.252 307 H C 0.454 175.770 175.328 -0.021 0.000 1.397 307 H CA 0.104 56.168 56.048 0.027 0.000 1.549 307 H CB -0.113 29.685 29.762 0.059 0.000 1.699 307 H HN 0.438 nan 8.280 nan 0.000 0.523 308 D N 4.145 124.581 120.400 0.059 0.000 2.685 308 D HA -0.074 4.564 4.640 -0.003 0.000 0.230 308 D C 0.578 176.801 176.300 -0.129 0.000 1.098 308 D CA 0.457 54.428 54.000 -0.049 0.000 1.246 308 D CB 0.148 40.941 40.800 -0.013 0.000 1.136 308 D HN 0.698 nan 8.370 nan 0.000 0.472 309 E N 0.508 120.566 120.200 -0.237 0.000 2.086 309 E HA -0.034 4.315 4.350 -0.003 0.000 0.223 309 E C 0.818 177.339 176.600 -0.133 0.000 0.881 309 E CA 0.443 56.696 56.400 -0.246 0.000 1.137 309 E CB 0.006 29.541 29.700 -0.274 0.000 0.985 309 E HN 0.387 nan 8.360 nan 0.000 0.559 310 N N 0.601 119.233 118.700 -0.113 0.000 2.313 310 N HA 0.054 4.792 4.740 -0.003 0.000 0.207 310 N C -0.368 175.094 175.510 -0.079 0.000 1.141 310 N CA -0.202 52.800 53.050 -0.079 0.000 0.830 310 N CB 0.603 39.051 38.487 -0.065 0.000 1.008 310 N HN 0.082 nan 8.380 nan 0.000 0.481 311 S N 1.086 116.729 115.700 -0.096 0.000 3.443 311 S HA -0.248 4.221 4.470 -0.003 0.000 0.635 311 S C -1.170 173.365 174.600 -0.108 0.000 2.555 311 S CA 0.770 58.910 58.200 -0.100 0.000 2.778 311 S CB -0.670 62.479 63.200 -0.084 0.000 0.331 311 S HN 0.665 nan 8.310 nan 0.000 1.765 312 D N -0.014 120.315 120.400 -0.118 0.000 2.990 312 D HA -0.105 4.533 4.640 -0.003 0.000 0.245 312 D C -0.100 176.105 176.300 -0.158 0.000 1.120 312 D CA 1.304 55.231 54.000 -0.122 0.000 0.838 312 D CB -1.856 38.898 40.800 -0.076 0.000 1.000 312 D HN 0.936 nan 8.370 nan 0.000 0.420 313 S N -0.024 115.543 115.700 -0.222 0.000 2.549 313 S HA 0.177 4.646 4.470 -0.003 0.000 0.279 313 S C 1.156 175.575 174.600 -0.301 0.000 1.321 313 S CA -0.045 57.982 58.200 -0.289 0.000 1.054 313 S CB 0.545 63.491 63.200 -0.423 0.000 0.899 313 S HN 0.296 nan 8.310 nan 0.000 0.497 314 N N 2.118 120.664 118.700 -0.257 0.000 2.336 314 N HA 0.084 4.822 4.740 -0.003 0.000 0.189 314 N C 1.058 176.417 175.510 -0.251 0.000 1.113 314 N CA 0.431 53.347 53.050 -0.224 0.000 0.858 314 N CB 0.469 38.889 38.487 -0.112 0.000 0.970 314 N HN 0.551 nan 8.380 nan 0.000 0.471 315 V N -3.849 115.837 119.914 -0.379 0.000 3.307 315 V HA 0.285 4.403 4.120 -0.003 0.000 0.244 315 V C 0.546 176.310 176.094 -0.549 0.000 1.196 315 V CA -0.080 61.980 62.300 -0.400 0.000 1.132 315 V CB 0.236 31.752 31.823 -0.512 0.000 0.875 315 V HN -0.060 nan 8.190 nan 0.000 0.468 316 V N 1.528 120.985 119.914 -0.761 0.000 2.540 316 V HA 0.777 4.895 4.120 -0.003 0.000 0.302 316 V C -1.064 174.768 176.094 -0.437 0.000 1.035 316 V CA -0.486 61.460 62.300 -0.590 0.000 0.873 316 V CB 1.819 33.191 31.823 -0.751 0.000 0.992 316 V HN 0.474 nan 8.190 nan 0.000 0.428 317 K N 3.613 123.769 120.400 -0.407 0.000 2.413 317 K HA 0.683 5.001 4.320 -0.003 0.000 0.257 317 K C -0.853 175.527 176.600 -0.367 0.000 0.946 317 K CA -0.014 55.981 56.287 -0.486 0.000 0.823 317 K CB 2.006 34.115 32.500 -0.652 0.000 1.109 317 K HN 0.694 nan 8.250 nan 0.000 0.427 318 S N 2.397 117.885 115.700 -0.355 0.000 2.500 318 S HA 0.605 5.074 4.470 -0.003 0.000 0.301 318 S C -1.392 172.919 174.600 -0.481 0.000 1.092 318 S CA -0.629 57.440 58.200 -0.219 0.000 1.030 318 S CB 0.485 63.630 63.200 -0.092 0.000 1.031 318 S HN 0.386 nan 8.310 nan 0.000 0.483 319 Y N 0.605 120.715 120.300 -0.318 0.000 2.512 319 Y HA 0.708 5.256 4.550 -0.002 0.000 0.348 319 Y C -0.111 175.604 175.900 -0.309 0.000 0.990 319 Y CA -0.798 57.041 58.100 -0.434 0.000 1.033 319 Y CB 1.706 39.643 38.460 -0.872 0.000 1.259 319 Y HN 0.440 nan 8.280 nan 0.000 0.461 320 V N 2.732 122.645 119.914 -0.000 0.000 3.040 320 V HA 0.762 4.880 4.120 -0.003 0.000 0.312 320 V C -1.676 174.460 176.094 0.071 0.000 1.115 320 V CA -0.803 61.535 62.300 0.062 0.000 0.998 320 V CB 2.297 34.149 31.823 0.048 0.000 1.042 320 V HN 0.505 nan 8.190 nan 0.000 0.433 321 V N 5.612 125.585 119.914 0.100 0.000 2.376 321 V HA 0.500 4.618 4.120 -0.003 0.000 0.287 321 V C -0.369 175.776 176.094 0.084 0.000 1.015 321 V CA -0.512 61.847 62.300 0.098 0.000 0.834 321 V CB 1.362 33.259 31.823 0.123 0.000 1.001 321 V HN 0.986 nan 8.190 nan 0.000 0.428 322 E N 2.526 122.765 120.200 0.065 0.000 2.183 322 E HA 0.617 4.965 4.350 -0.003 0.000 0.271 322 E C -0.944 175.685 176.600 0.048 0.000 0.919 322 E CA -0.902 55.529 56.400 0.053 0.000 0.781 322 E CB 2.055 31.779 29.700 0.039 0.000 1.140 322 E HN 0.651 nan 8.360 nan 0.000 0.402 323 D N 2.439 122.867 120.400 0.045 0.000 2.425 323 D HA -0.007 4.632 4.640 -0.003 0.000 0.274 323 D C 0.557 176.876 176.300 0.031 0.000 1.242 323 D CA -0.369 53.655 54.000 0.040 0.000 1.060 323 D CB 0.360 41.184 40.800 0.039 0.000 1.112 323 D HN 0.459 nan 8.370 nan 0.000 0.561 324 E N -0.600 119.616 120.200 0.028 0.000 2.070 324 E HA -0.167 4.181 4.350 -0.003 0.000 0.197 324 E C 1.399 178.011 176.600 0.020 0.000 1.004 324 E CA 1.403 57.817 56.400 0.022 0.000 0.805 324 E CB -0.449 29.263 29.700 0.020 0.000 0.744 324 E HN 0.394 nan 8.360 nan 0.000 0.451 325 N N -0.017 118.696 118.700 0.020 0.000 2.571 325 N HA -0.004 4.734 4.740 -0.003 0.000 0.189 325 N C 0.701 176.222 175.510 0.018 0.000 1.154 325 N CA 0.998 54.059 53.050 0.018 0.000 0.907 325 N CB 0.581 39.078 38.487 0.018 0.000 0.977 325 N HN 0.323 nan 8.380 nan 0.000 0.449 326 G N 0.811 109.623 108.800 0.021 0.000 2.147 326 G HA2 -0.233 3.726 3.960 -0.003 0.000 0.244 326 G HA3 -0.233 3.726 3.960 -0.003 0.000 0.244 326 G C -0.072 174.841 174.900 0.022 0.000 1.005 326 G CA -0.299 44.813 45.100 0.020 0.000 0.713 326 G HN 0.221 nan 8.290 nan 0.000 0.515 327 I N 0.735 121.321 120.570 0.027 0.000 2.396 327 I HA 0.404 4.572 4.170 -0.003 0.000 0.292 327 I C 1.045 177.186 176.117 0.040 0.000 0.999 327 I CA -1.331 59.987 61.300 0.030 0.000 1.310 327 I CB 1.348 39.367 38.000 0.032 0.000 1.404 327 I HN 0.001 nan 8.210 nan 0.000 0.496 328 I N 5.585 126.180 120.570 0.041 0.000 2.322 328 I HA 0.058 4.227 4.170 -0.003 0.000 0.292 328 I C 1.324 177.489 176.117 0.079 0.000 1.060 328 I CA 0.085 61.419 61.300 0.056 0.000 1.309 328 I CB 1.022 39.045 38.000 0.039 0.000 1.415 328 I HN 0.707 nan 8.210 nan 0.000 0.492 329 T N 0.140 114.753 114.554 0.099 0.000 3.015 329 T HA 0.260 4.608 4.350 -0.003 0.000 0.250 329 T C 0.120 174.917 174.700 0.162 0.000 1.057 329 T CA 0.005 62.177 62.100 0.120 0.000 1.066 329 T CB 0.061 68.991 68.868 0.104 0.000 0.959 329 T HN 0.501 nan 8.240 nan 0.000 0.488 330 D N -0.300 120.207 120.400 0.178 0.000 2.602 330 D HA 0.615 5.253 4.640 -0.003 0.000 0.236 330 D C -1.573 174.904 176.300 0.295 0.000 1.209 330 D CA -0.793 53.345 54.000 0.230 0.000 0.831 330 D CB 1.635 42.562 40.800 0.211 0.000 1.478 330 D HN 0.373 nan 8.370 nan 0.000 0.438 331 Y N 0.075 120.470 120.300 0.159 0.000 2.641 331 Y HA 0.682 5.230 4.550 -0.003 0.000 0.333 331 Y C -2.326 173.754 175.900 0.299 0.000 1.174 331 Y CA -1.434 56.737 58.100 0.118 0.000 1.057 331 Y CB 1.083 39.596 38.460 0.088 0.000 1.322 331 Y HN 0.508 nan 8.280 nan 0.000 0.457 332 F N 1.018 120.812 119.950 -0.261 0.000 2.668 332 F HA 0.886 5.412 4.527 -0.002 0.000 0.309 332 F C -1.375 174.403 175.800 -0.037 0.000 1.117 332 F CA -0.535 57.297 58.000 -0.280 0.000 0.951 332 F CB 1.722 40.714 39.000 -0.014 0.000 1.323 332 F HN 0.831 nan 8.300 nan 0.000 0.451 333 S N 0.855 116.797 115.700 0.403 0.000 2.579 333 S HA 0.873 5.341 4.470 -0.003 0.000 0.272 333 S C -1.709 173.267 174.600 0.627 0.000 1.141 333 S CA -0.748 57.711 58.200 0.432 0.000 0.843 333 S CB 2.035 65.491 63.200 0.427 0.000 1.122 333 S HN 1.585 nan 8.310 nan 0.000 0.468 334 Y N -1.251 119.344 120.300 0.491 0.000 2.592 334 Y HA 0.761 5.309 4.550 -0.002 0.000 0.334 334 Y C -1.391 174.610 175.900 0.169 0.000 1.136 334 Y CA -1.711 56.565 58.100 0.294 0.000 1.042 334 Y CB 0.462 39.028 38.460 0.176 0.000 1.325 334 Y HN 0.908 nan 8.280 nan 0.000 0.457 335 Y N 0.769 121.227 120.300 0.263 0.000 2.487 335 Y HA 0.838 5.387 4.550 -0.002 0.000 0.337 335 Y C -1.407 174.633 175.900 0.233 0.000 1.076 335 Y CA -2.044 56.122 58.100 0.110 0.000 1.115 335 Y CB 1.404 39.876 38.460 0.021 0.000 1.235 335 Y HN 0.643 nan 8.280 nan 0.000 0.468 336 L N 4.376 125.807 121.223 0.347 0.000 2.257 336 L HA 0.466 4.805 4.340 -0.003 0.000 0.290 336 L C -1.042 176.071 176.870 0.405 0.000 1.044 336 L CA -0.697 54.296 54.840 0.255 0.000 0.810 336 L CB 1.363 43.498 42.059 0.126 0.000 1.193 336 L HN 0.632 nan 8.230 nan 0.000 0.425 337 L N 7.247 128.637 121.223 0.278 0.000 2.529 337 L HA 0.562 4.901 4.340 -0.003 0.000 0.258 337 L C -2.454 174.415 176.870 -0.002 0.000 1.032 337 L CA -1.436 53.462 54.840 0.097 0.000 0.899 337 L CB 1.396 43.521 42.059 0.110 0.000 1.174 337 L HN 0.209 nan 8.230 nan 0.000 0.458 338 P HA 0.174 nan 4.420 nan 0.000 0.275 338 P C -0.825 176.467 177.300 -0.013 0.000 1.266 338 P CA -0.159 62.898 63.100 -0.072 0.000 0.793 338 P CB 0.799 32.499 31.700 0.000 0.000 1.074 339 F N -0.889 118.950 119.950 -0.184 0.000 2.469 339 F HA 0.213 4.739 4.527 -0.003 0.000 0.332 339 F C 0.786 176.550 175.800 -0.059 0.000 1.103 339 F CA -0.752 57.132 58.000 -0.195 0.000 0.979 339 F CB 1.989 40.789 39.000 -0.333 0.000 1.137 339 F HN 0.070 nan 8.300 nan 0.000 0.463 340 T N 3.683 118.313 114.554 0.126 0.000 2.856 340 T HA 0.239 4.587 4.350 -0.003 0.000 0.292 340 T C -0.263 174.486 174.700 0.082 0.000 0.980 340 T CA -0.403 61.731 62.100 0.058 0.000 1.091 340 T CB 1.268 70.064 68.868 -0.120 0.000 0.936 340 T HN 0.180 nan 8.240 nan 0.000 0.503 341 V N 6.365 126.348 119.914 0.115 0.000 2.353 341 V HA 0.162 4.281 4.120 -0.003 0.000 0.264 341 V C 1.557 177.625 176.094 -0.045 0.000 1.049 341 V CA -0.204 62.156 62.300 0.100 0.000 0.896 341 V CB 0.308 32.222 31.823 0.152 0.000 1.025 341 V HN 0.852 nan 8.190 nan 0.000 0.475 342 L N 2.006 123.132 121.223 -0.162 0.000 1.971 342 L HA -0.066 4.272 4.340 -0.003 0.000 0.215 342 L C 1.004 177.807 176.870 -0.113 0.000 1.072 342 L CA 1.628 56.375 54.840 -0.155 0.000 0.758 342 L CB -0.040 41.891 42.059 -0.213 0.000 0.889 342 L HN 0.652 nan 8.230 nan 0.000 0.433 343 D N -0.233 120.082 120.400 -0.142 0.000 2.408 343 D HA 0.273 4.912 4.640 -0.003 0.000 0.261 343 D C -1.236 175.013 176.300 -0.086 0.000 1.190 343 D CA -0.176 53.766 54.000 -0.098 0.000 0.910 343 D CB 0.487 41.224 40.800 -0.104 0.000 1.097 343 D HN 0.024 nan 8.370 nan 0.000 0.522 344 N N 1.301 119.974 118.700 -0.046 0.000 2.455 344 N HA 0.497 5.235 4.740 -0.003 0.000 0.285 344 N C -0.384 175.115 175.510 -0.018 0.000 1.080 344 N CA -0.503 52.531 53.050 -0.026 0.000 0.932 344 N CB 1.682 40.175 38.487 0.011 0.000 1.610 344 N HN 0.107 nan 8.380 nan 0.000 0.493 345 A N 2.364 125.164 122.820 -0.033 0.000 2.251 345 A HA 0.014 4.332 4.320 -0.003 0.000 0.209 345 A C 1.151 178.688 177.584 -0.078 0.000 1.187 345 A CA 0.642 52.654 52.037 -0.043 0.000 0.823 345 A CB -0.245 18.731 19.000 -0.039 0.000 0.846 345 A HN 0.800 nan 8.150 nan 0.000 0.486 346 Q N -1.653 118.075 119.800 -0.119 0.000 2.369 346 Q HA 0.219 4.557 4.340 -0.003 0.000 0.254 346 Q C -0.374 175.332 176.000 -0.491 0.000 0.858 346 Q CA 0.109 55.734 55.803 -0.296 0.000 0.961 346 Q CB 0.118 28.649 28.738 -0.345 0.000 1.119 346 Q HN 0.680 nan 8.270 nan 0.000 0.538 347 H N 0.774 119.839 119.070 -0.008 0.000 2.768 347 H HA 0.214 4.768 4.556 -0.003 0.000 0.371 347 H C -0.768 174.570 175.328 0.017 0.000 1.151 347 H CA -0.407 55.642 56.048 0.002 0.000 1.165 347 H CB 1.762 31.520 29.762 -0.006 0.000 1.722 347 H HN 0.205 nan 8.280 nan 0.000 0.543 348 D N 0.608 121.100 120.400 0.154 0.000 2.500 348 D HA 0.055 4.694 4.640 -0.003 0.000 0.218 348 D C 0.128 176.506 176.300 0.129 0.000 1.140 348 D CA 0.159 54.230 54.000 0.118 0.000 0.830 348 D CB 1.395 42.256 40.800 0.101 0.000 1.055 348 D HN 0.550 nan 8.370 nan 0.000 0.512 349 E N -0.060 120.214 120.200 0.125 0.000 2.343 349 E HA 0.445 4.793 4.350 -0.003 0.000 0.278 349 E C -2.067 174.549 176.600 0.026 0.000 0.910 349 E CA -0.880 55.578 56.400 0.096 0.000 0.757 349 E CB 2.268 32.028 29.700 0.099 0.000 1.218 349 E HN -0.047 nan 8.360 nan 0.000 0.435 350 L N 2.951 124.162 121.223 -0.019 0.000 2.325 350 L HA 0.577 4.915 4.340 -0.003 0.000 0.281 350 L C -0.067 176.688 176.870 -0.192 0.000 1.004 350 L CA -0.110 54.629 54.840 -0.168 0.000 0.823 350 L CB 1.532 43.425 42.059 -0.277 0.000 1.236 350 L HN 0.618 nan 8.230 nan 0.000 0.415 351 G N 6.207 114.889 108.800 -0.198 0.000 2.364 351 G HA2 0.515 4.473 3.960 -0.003 0.000 0.267 351 G HA3 0.515 4.473 3.960 -0.003 0.000 0.267 351 G C -0.549 174.180 174.900 -0.285 0.000 1.233 351 G CA -0.165 44.834 45.100 -0.170 0.000 0.885 351 G HN 0.570 nan 8.290 nan 0.000 0.490 352 I N 1.255 121.653 120.570 -0.287 0.000 2.619 352 I HA 0.543 4.711 4.170 -0.003 0.000 0.292 352 I C 0.085 175.958 176.117 -0.407 0.000 1.100 352 I CA -0.971 60.061 61.300 -0.446 0.000 1.043 352 I CB 2.378 39.998 38.000 -0.633 0.000 1.239 352 I HN 0.584 nan 8.210 nan 0.000 0.420 353 A N 5.314 127.764 122.820 -0.617 0.000 2.350 353 A HA 0.827 5.145 4.320 -0.003 0.000 0.324 353 A C -1.747 175.191 177.584 -1.076 0.000 1.118 353 A CA -0.335 51.267 52.037 -0.724 0.000 0.783 353 A CB 0.895 19.313 19.000 -0.969 0.000 1.236 353 A HN 0.602 nan 8.150 nan 0.000 0.457 354 Y N 1.158 120.972 120.300 -0.810 0.000 2.350 354 Y HA 0.438 4.986 4.550 -0.002 0.000 0.338 354 Y C 0.039 175.629 175.900 -0.517 0.000 0.961 354 Y CA -0.678 56.991 58.100 -0.718 0.000 1.100 354 Y CB 1.852 39.778 38.460 -0.889 0.000 1.179 354 Y HN 0.669 nan 8.280 nan 0.000 0.454 355 L N 4.595 125.779 121.223 -0.066 0.000 2.499 355 L HA 0.072 4.410 4.340 -0.003 0.000 0.273 355 L C -0.453 176.650 176.870 0.388 0.000 1.195 355 L CA 0.799 55.810 54.840 0.286 0.000 0.882 355 L CB -0.268 42.029 42.059 0.397 0.000 1.133 355 L HN 0.779 nan 8.230 nan 0.000 0.483 356 F N 3.186 123.310 119.950 0.291 0.000 2.646 356 F HA 0.314 4.839 4.527 -0.003 0.000 0.162 356 F C -0.362 175.508 175.800 0.117 0.000 1.332 356 F CA -1.050 57.082 58.000 0.220 0.000 1.050 356 F CB 0.408 39.642 39.000 0.390 0.000 1.822 356 F HN 0.207 nan 8.300 nan 0.000 0.490 357 Y N 0.473 120.878 120.300 0.175 0.000 2.334 357 Y HA 0.351 4.899 4.550 -0.003 0.000 0.328 357 Y C -0.889 175.055 175.900 0.073 0.000 1.130 357 Y CA -0.868 57.279 58.100 0.078 0.000 1.163 357 Y CB 0.850 39.297 38.460 -0.021 0.000 1.207 357 Y HN 0.238 nan 8.280 nan 0.000 0.471 358 Y N -0.621 119.759 120.300 0.133 0.000 2.655 358 Y HA 0.957 5.505 4.550 -0.003 0.000 0.336 358 Y C -1.431 174.399 175.900 -0.116 0.000 1.154 358 Y CA -1.877 56.098 58.100 -0.208 0.000 1.055 358 Y CB 1.182 39.621 38.460 -0.036 0.000 1.295 358 Y HN 0.709 nan 8.280 nan 0.000 0.465 359 A N 0.952 123.751 122.820 -0.034 0.000 2.608 359 A HA 0.779 5.097 4.320 -0.003 0.000 0.292 359 A C -1.517 176.020 177.584 -0.077 0.000 1.066 359 A CA -0.183 51.605 52.037 -0.415 0.000 0.676 359 A CB 1.453 20.446 19.000 -0.011 0.000 1.277 359 A HN 1.288 nan 8.150 nan 0.000 0.413 360 S N -0.517 115.117 115.700 -0.110 0.000 2.536 360 S HA 0.511 4.979 4.470 -0.003 0.000 0.271 360 S C -0.686 174.173 174.600 0.431 0.000 1.134 360 S CA 0.188 58.530 58.200 0.236 0.000 0.897 360 S CB 1.419 64.822 63.200 0.338 0.000 1.094 360 S HN 1.000 nan 8.310 nan 0.000 0.473 361 D N 1.747 122.348 120.400 0.335 0.000 2.328 361 D HA 0.042 4.680 4.640 -0.003 0.000 0.226 361 D C 1.262 177.633 176.300 0.119 0.000 1.066 361 D CA 0.476 54.659 54.000 0.305 0.000 0.861 361 D CB -0.094 40.812 40.800 0.177 0.000 0.912 361 D HN 0.320 nan 8.370 nan 0.000 0.521 362 S N -0.346 115.479 115.700 0.208 0.000 2.577 362 S HA 0.049 4.518 4.470 -0.003 0.000 0.219 362 S C 1.424 176.044 174.600 0.034 0.000 0.962 362 S CA -0.676 57.591 58.200 0.112 0.000 0.921 362 S CB -1.312 62.021 63.200 0.223 0.000 0.789 362 S HN 0.344 nan 8.310 nan 0.000 0.497 363 F N 1.675 121.575 119.950 -0.084 0.000 2.408 363 F HA 0.225 4.751 4.527 -0.002 0.000 0.300 363 F C 1.874 177.396 175.800 -0.464 0.000 1.090 363 F CA 1.016 58.580 58.000 -0.725 0.000 1.427 363 F CB -0.586 38.099 39.000 -0.524 0.000 1.070 363 F HN 0.260 nan 8.300 nan 0.000 0.549 364 E N 0.569 120.240 120.200 -0.882 0.000 2.340 364 E HA 0.106 4.455 4.350 -0.003 0.000 0.194 364 E C 0.335 176.772 176.600 -0.272 0.000 0.996 364 E CA 0.249 56.283 56.400 -0.610 0.000 0.869 364 E CB 0.161 29.415 29.700 -0.743 0.000 0.835 364 E HN 0.423 nan 8.360 nan 0.000 0.493 365 K N 0.419 120.709 120.400 -0.183 0.000 2.090 365 K HA 0.200 4.519 4.320 -0.003 0.000 0.249 365 K C -1.834 174.785 176.600 0.033 0.000 0.995 365 K CA -1.539 54.716 56.287 -0.053 0.000 0.914 365 K CB 0.653 33.141 32.500 -0.020 0.000 1.057 365 K HN -0.105 nan 8.250 nan 0.000 0.462 366 P HA -0.104 nan 4.420 nan 0.000 0.236 366 P C -0.086 177.289 177.300 0.125 0.000 1.177 366 P CA 1.031 64.185 63.100 0.089 0.000 0.773 366 P CB 0.151 31.886 31.700 0.059 0.000 0.878 367 N N -0.822 117.952 118.700 0.124 0.000 2.314 367 N HA -0.108 4.631 4.740 -0.003 0.000 0.200 367 N C 1.530 177.151 175.510 0.186 0.000 1.135 367 N CA -0.567 52.559 53.050 0.127 0.000 0.835 367 N CB -1.141 37.401 38.487 0.092 0.000 0.989 367 N HN 0.203 nan 8.380 nan 0.000 0.478 368 Y N 2.136 122.483 120.300 0.079 0.000 1.977 368 Y HA -0.381 4.167 4.550 -0.003 0.000 0.264 368 Y C 2.581 178.551 175.900 0.117 0.000 1.167 368 Y CA 2.441 60.599 58.100 0.097 0.000 1.102 368 Y CB -0.087 38.423 38.460 0.083 0.000 0.948 368 Y HN 0.094 nan 8.280 nan 0.000 0.489 369 K N 0.488 120.883 120.400 -0.009 0.000 2.113 369 K HA -0.312 4.007 4.320 -0.003 0.000 0.208 369 K C 2.226 178.822 176.600 -0.007 0.000 1.047 369 K CA 2.157 58.413 56.287 -0.051 0.000 0.928 369 K CB -0.266 32.341 32.500 0.177 0.000 0.716 369 K HN 0.293 nan 8.250 nan 0.000 0.446 370 K N 0.536 120.961 120.400 0.041 0.000 2.025 370 K HA -0.196 4.122 4.320 -0.003 0.000 0.207 370 K C 2.265 178.874 176.600 0.015 0.000 1.049 370 K CA 1.642 57.951 56.287 0.036 0.000 0.933 370 K CB -0.134 32.397 32.500 0.051 0.000 0.714 370 K HN 0.069 nan 8.250 nan 0.000 0.438 371 R N 0.365 120.884 120.500 0.033 0.000 2.096 371 R HA -0.118 4.220 4.340 -0.003 0.000 0.235 371 R C 2.090 178.384 176.300 -0.010 0.000 1.127 371 R CA 1.292 57.416 56.100 0.039 0.000 0.968 371 R CB -0.512 29.851 30.300 0.106 0.000 0.861 371 R HN 0.238 nan 8.270 nan 0.000 0.440 372 L N 1.097 122.278 121.223 -0.070 0.000 2.093 372 L HA -0.092 4.247 4.340 -0.003 0.000 0.208 372 L C 1.560 178.332 176.870 -0.165 0.000 1.085 372 L CA 1.768 56.534 54.840 -0.123 0.000 0.755 372 L CB -0.617 41.320 42.059 -0.204 0.000 0.904 372 L HN 0.309 nan 8.230 nan 0.000 0.435 373 N N -0.388 118.264 118.700 -0.081 0.000 2.188 373 N HA -0.166 4.572 4.740 -0.003 0.000 0.184 373 N C 1.609 177.036 175.510 -0.139 0.000 1.018 373 N CA 1.466 54.469 53.050 -0.079 0.000 0.858 373 N CB 0.021 38.513 38.487 0.008 0.000 0.989 373 N HN 0.559 nan 8.380 nan 0.000 0.426 374 E N 0.685 120.827 120.200 -0.097 0.000 2.072 374 E HA -0.142 4.207 4.350 -0.003 0.000 0.191 374 E C 1.946 178.461 176.600 -0.142 0.000 0.985 374 E CA 0.481 56.826 56.400 -0.091 0.000 0.801 374 E CB -0.078 29.601 29.700 -0.035 0.000 0.750 374 E HN 0.110 nan 8.360 nan 0.000 0.452 375 L N 1.304 122.437 121.223 -0.151 0.000 2.017 375 L HA -0.183 4.155 4.340 -0.003 0.000 0.208 375 L C 2.097 178.676 176.870 -0.485 0.000 1.073 375 L CA 1.481 56.214 54.840 -0.177 0.000 0.745 375 L CB -0.267 41.736 42.059 -0.092 0.000 0.894 375 L HN 0.121 nan 8.230 nan 0.000 0.432 376 I N -0.993 119.205 120.570 -0.620 0.000 2.394 376 I HA -0.214 3.955 4.170 -0.003 0.000 0.251 376 I C 2.318 178.041 176.117 -0.658 0.000 1.136 376 I CA 1.254 62.048 61.300 -0.844 0.000 1.425 376 I CB -1.822 35.489 38.000 -1.148 0.000 1.079 376 I HN 0.280 nan 8.210 nan 0.000 0.425 377 T N 0.623 114.918 114.554 -0.433 0.000 2.746 377 T HA -0.175 4.174 4.350 -0.003 0.000 0.267 377 T C 1.528 176.032 174.700 -0.328 0.000 1.039 377 T CA 1.583 63.492 62.100 -0.318 0.000 1.142 377 T CB -0.172 68.580 68.868 -0.193 0.000 0.866 377 T HN 0.229 nan 8.240 nan 0.000 0.444 378 D N 0.728 120.941 120.400 -0.312 0.000 2.183 378 D HA 0.120 4.758 4.640 -0.003 0.000 0.203 378 D C 2.220 178.327 176.300 -0.322 0.000 0.969 378 D CA 0.821 54.688 54.000 -0.222 0.000 0.842 378 D CB -0.305 40.458 40.800 -0.063 0.000 0.957 378 D HN 0.365 nan 8.370 nan 0.000 0.484 379 A N 0.335 122.729 122.820 -0.710 0.000 1.877 379 A HA -0.117 4.201 4.320 -0.003 0.000 0.216 379 A C 2.273 179.523 177.584 -0.556 0.000 1.186 379 A CA 0.884 52.449 52.037 -0.787 0.000 0.620 379 A CB -0.763 17.475 19.000 -1.270 0.000 0.822 379 A HN 0.230 nan 8.150 nan 0.000 0.443 380 L N -0.612 120.168 121.223 -0.740 0.000 2.042 380 L HA -0.204 4.135 4.340 -0.003 0.000 0.210 380 L C 2.494 179.170 176.870 -0.324 0.000 1.076 380 L CA 1.339 55.785 54.840 -0.657 0.000 0.749 380 L CB -0.592 41.124 42.059 -0.572 0.000 0.893 380 L HN 0.379 nan 8.230 nan 0.000 0.432 381 I N -0.128 120.288 120.570 -0.257 0.000 2.226 381 I HA -0.272 3.896 4.170 -0.003 0.000 0.245 381 I C 2.771 178.822 176.117 -0.110 0.000 1.100 381 I CA 1.876 63.080 61.300 -0.159 0.000 1.374 381 I CB -0.562 37.358 38.000 -0.134 0.000 1.057 381 I HN 0.433 nan 8.210 nan 0.000 0.413 382 T N -1.608 112.898 114.554 -0.080 0.000 2.833 382 T HA -0.166 4.183 4.350 -0.003 0.000 0.269 382 T C 1.983 176.752 174.700 0.115 0.000 1.054 382 T CA 1.361 63.464 62.100 0.006 0.000 1.135 382 T CB -0.715 68.149 68.868 -0.007 0.000 0.869 382 T HN 0.460 nan 8.240 nan 0.000 0.466 383 S N 1.784 117.575 115.700 0.151 0.000 2.442 383 S HA -0.079 4.390 4.470 -0.003 0.000 0.236 383 S C 1.952 176.602 174.600 0.083 0.000 1.007 383 S CA 0.759 59.099 58.200 0.235 0.000 0.965 383 S CB -0.547 62.701 63.200 0.081 0.000 0.773 383 S HN 0.643 nan 8.310 nan 0.000 0.504 384 K N 1.479 121.854 120.400 -0.042 0.000 2.152 384 K HA -0.058 4.260 4.320 -0.003 0.000 0.206 384 K C 2.197 178.713 176.600 -0.140 0.000 1.048 384 K CA 1.343 57.582 56.287 -0.079 0.000 0.933 384 K CB -0.194 32.252 32.500 -0.090 0.000 0.721 384 K HN 0.465 nan 8.250 nan 0.000 0.447 385 K N 0.403 120.622 120.400 -0.301 0.000 2.280 385 K HA -0.113 4.206 4.320 -0.003 0.000 0.202 385 K C 0.246 176.508 176.600 -0.565 0.000 1.047 385 K CA 1.034 57.006 56.287 -0.524 0.000 0.942 385 K CB 0.139 32.138 32.500 -0.836 0.000 0.739 385 K HN 0.040 nan 8.250 nan 0.000 0.457 386 F N -0.009 119.987 119.950 0.077 0.000 2.772 386 F HA 0.337 4.863 4.527 -0.002 0.000 0.302 386 F C 1.003 176.821 175.800 0.030 0.000 1.136 386 F CA -0.262 57.780 58.000 0.070 0.000 1.322 386 F CB 0.756 39.831 39.000 0.125 0.000 0.967 386 F HN 0.103 nan 8.300 nan 0.000 0.513 387 G N 0.734 109.594 108.800 0.100 0.000 2.198 387 G HA2 -0.270 3.689 3.960 -0.003 0.000 0.260 387 G HA3 -0.270 3.689 3.960 -0.003 0.000 0.260 387 G C 0.043 174.945 174.900 0.004 0.000 1.025 387 G CA 0.136 45.261 45.100 0.041 0.000 0.769 387 G HN 0.200 nan 8.290 nan 0.000 0.507 388 V N 0.872 120.791 119.914 0.009 0.000 2.470 388 V HA 0.189 4.307 4.120 -0.003 0.000 0.276 388 V C 1.150 177.162 176.094 -0.138 0.000 1.040 388 V CA 0.406 62.665 62.300 -0.069 0.000 1.008 388 V CB 1.335 33.134 31.823 -0.041 0.000 0.990 388 V HN 0.333 nan 8.190 nan 0.000 0.477 389 D N 3.031 123.297 120.400 -0.223 0.000 2.301 389 D HA 0.104 4.743 4.640 -0.003 0.000 0.206 389 D C 0.267 176.354 176.300 -0.356 0.000 0.979 389 D CA 0.937 54.768 54.000 -0.282 0.000 0.874 389 D CB 1.247 41.838 40.800 -0.349 0.000 0.968 389 D HN 0.356 nan 8.370 nan 0.000 0.510 390 V N 0.358 120.028 119.914 -0.406 0.000 2.851 390 V HA 0.383 4.501 4.120 -0.003 0.000 0.307 390 V C -1.987 173.907 176.094 -0.334 0.000 1.129 390 V CA -0.941 61.108 62.300 -0.417 0.000 0.932 390 V CB 2.474 33.899 31.823 -0.665 0.000 1.024 390 V HN -0.125 nan 8.190 nan 0.000 0.426 391 F N 6.401 126.114 119.950 -0.394 0.000 2.411 391 F HA 0.678 5.204 4.527 -0.002 0.000 0.352 391 F C 0.120 175.795 175.800 -0.207 0.000 1.123 391 F CA -0.229 57.562 58.000 -0.349 0.000 1.044 391 F CB 1.370 40.161 39.000 -0.347 0.000 1.135 391 F HN 0.603 nan 8.300 nan 0.000 0.461 392 N N 4.256 122.761 118.700 -0.325 0.000 2.432 392 N HA 0.713 5.451 4.740 -0.003 0.000 0.292 392 N C -1.063 174.504 175.510 0.095 0.000 1.193 392 N CA -0.331 52.661 53.050 -0.097 0.000 0.878 392 N CB 1.671 39.883 38.487 -0.458 0.000 1.252 392 N HN 0.778 nan 8.380 nan 0.000 0.520 393 C N -1.433 117.990 119.300 0.204 0.000 3.249 393 C HA 0.700 5.159 4.460 -0.003 0.000 0.350 393 C C -1.403 173.620 174.990 0.055 0.000 1.431 393 C CA -0.958 58.164 59.018 0.174 0.000 1.209 393 C CB 0.004 27.840 27.740 0.160 0.000 1.546 393 C HN 0.598 nan 8.230 nan 0.000 0.450 394 L N 0.738 121.954 121.223 -0.012 0.000 2.271 394 L HA 0.663 5.002 4.340 -0.003 0.000 0.265 394 L C 1.479 178.286 176.870 -0.105 0.000 1.013 394 L CA 0.047 54.808 54.840 -0.131 0.000 0.820 394 L CB 2.198 44.164 42.059 -0.154 0.000 1.352 394 L HN 0.954 nan 8.230 nan 0.000 0.443 395 T N -3.564 110.927 114.554 -0.105 0.000 3.317 395 T HA 0.073 4.422 4.350 -0.003 0.000 0.250 395 T C 0.465 175.119 174.700 -0.078 0.000 1.106 395 T CA -0.515 61.525 62.100 -0.100 0.000 0.986 395 T CB -1.137 67.694 68.868 -0.062 0.000 1.010 395 T HN 0.573 nan 8.240 nan 0.000 0.560 396 C N 0.304 119.560 119.300 -0.074 0.000 2.480 396 C HA 0.668 5.126 4.460 -0.003 0.000 0.344 396 C C 1.099 176.022 174.990 -0.112 0.000 1.380 396 C CA -0.977 57.969 59.018 -0.120 0.000 2.386 396 C CB 0.018 27.667 27.740 -0.151 0.000 2.210 396 C HN 0.755 nan 8.230 nan 0.000 0.640 397 Q N -0.520 119.092 119.800 -0.314 0.000 1.362 397 Q HA -0.249 4.089 4.340 -0.003 0.000 0.377 397 Q C -0.287 175.794 176.000 0.136 0.000 0.972 397 Q CA 1.982 57.503 55.803 -0.471 0.000 0.658 397 Q CB -1.002 27.605 28.738 -0.219 0.000 4.537 397 Q HN 0.909 nan 8.270 nan 0.000 0.581 398 D N -0.094 120.582 120.400 0.459 0.000 2.491 398 D HA 0.175 4.813 4.640 -0.003 0.000 0.228 398 D C 0.348 176.864 176.300 0.360 0.000 1.183 398 D CA 0.009 54.341 54.000 0.553 0.000 0.827 398 D CB -0.208 40.961 40.800 0.614 0.000 0.989 398 D HN 0.250 nan 8.370 nan 0.000 0.494 399 N N -0.347 118.407 118.700 0.090 0.000 2.289 399 N HA -0.130 4.608 4.740 -0.003 0.000 0.184 399 N C 1.757 176.739 175.510 -0.879 0.000 1.016 399 N CA 1.155 53.847 53.050 -0.596 0.000 0.872 399 N CB -0.397 37.869 38.487 -0.367 0.000 0.973 399 N HN 0.318 nan 8.380 nan 0.000 0.433 400 T N -2.691 111.659 114.554 -0.341 0.000 3.051 400 T HA -0.091 4.257 4.350 -0.003 0.000 0.269 400 T C 1.655 176.187 174.700 -0.280 0.000 1.127 400 T CA 0.657 62.576 62.100 -0.302 0.000 1.107 400 T CB -0.505 68.254 68.868 -0.182 0.000 0.898 400 T HN 0.214 nan 8.240 nan 0.000 0.517 401 Y N 1.206 121.343 120.300 -0.271 0.000 2.373 401 Y HA 0.147 4.696 4.550 -0.003 0.000 0.293 401 Y C 1.727 177.573 175.900 -0.090 0.000 1.129 401 Y CA 0.738 58.767 58.100 -0.119 0.000 1.226 401 Y CB -0.142 38.301 38.460 -0.029 0.000 1.000 401 Y HN 0.555 nan 8.280 nan 0.000 0.549 402 F N -4.686 115.286 119.950 0.035 0.000 2.767 402 F HA 0.282 4.807 4.527 -0.003 0.000 0.323 402 F C 1.151 176.923 175.800 -0.048 0.000 1.091 402 F CA -0.220 57.757 58.000 -0.038 0.000 1.192 402 F CB -0.817 38.117 39.000 -0.110 0.000 1.056 402 F HN -0.228 nan 8.300 nan 0.000 0.571 403 L N 1.242 122.306 121.223 -0.266 0.000 2.013 403 L HA -0.243 4.095 4.340 -0.003 0.000 0.212 403 L C 2.768 179.742 176.870 0.173 0.000 1.073 403 L CA 2.152 56.947 54.840 -0.074 0.000 0.753 403 L CB -0.677 41.257 42.059 -0.209 0.000 0.890 403 L HN 0.255 nan 8.230 nan 0.000 0.432 404 K N -0.121 120.329 120.400 0.083 0.000 2.025 404 K HA -0.185 4.134 4.320 -0.003 0.000 0.207 404 K C 1.728 178.396 176.600 0.114 0.000 1.049 404 K CA 1.734 58.077 56.287 0.093 0.000 0.933 404 K CB 0.002 32.525 32.500 0.039 0.000 0.714 404 K HN 0.297 nan 8.250 nan 0.000 0.438 405 D N 0.000 120.468 120.400 0.113 0.000 2.224 405 D HA -0.090 4.549 4.640 -0.003 0.000 0.205 405 D C 1.433 177.801 176.300 0.113 0.000 0.965 405 D CA 0.794 54.850 54.000 0.093 0.000 0.852 405 D CB -0.001 40.845 40.800 0.076 0.000 0.947 405 D HN 0.280 nan 8.370 nan 0.000 0.494 406 C N 0.636 120.063 119.300 0.210 0.000 2.697 406 C HA 0.142 4.600 4.460 -0.003 0.000 0.267 406 C C 0.843 175.946 174.990 0.188 0.000 1.278 406 C CA -0.426 58.719 59.018 0.212 0.000 1.708 406 C CB -0.917 27.039 27.740 0.360 0.000 1.860 406 C HN 0.323 nan 8.230 nan 0.000 0.589 407 K N -0.915 119.610 120.400 0.208 0.000 3.167 407 K HA -0.189 4.129 4.320 -0.003 0.000 0.272 407 K C -0.462 176.253 176.600 0.192 0.000 1.137 407 K CA 0.291 56.691 56.287 0.187 0.000 0.800 407 K CB -1.904 30.697 32.500 0.168 0.000 1.253 407 K HN 0.470 nan 8.250 nan 0.000 0.497 408 F N 0.891 120.919 119.950 0.130 0.000 2.399 408 F HA 0.352 4.877 4.527 -0.003 0.000 0.342 408 F C 1.580 177.450 175.800 0.117 0.000 1.106 408 F CA 0.400 58.472 58.000 0.119 0.000 1.196 408 F CB 1.174 40.234 39.000 0.100 0.000 1.163 408 F HN 0.105 nan 8.300 nan 0.000 0.547 409 G N 1.284 110.249 108.800 0.275 0.000 2.432 409 G HA2 0.447 4.406 3.960 -0.003 0.000 0.331 409 G HA3 0.447 4.406 3.960 -0.003 0.000 0.331 409 G C -1.186 173.832 174.900 0.197 0.000 1.170 409 G CA -0.702 44.532 45.100 0.223 0.000 0.943 409 G HN 0.554 nan 8.290 nan 0.000 0.483 410 S N -0.639 115.145 115.700 0.140 0.000 2.565 410 S HA 0.560 5.028 4.470 -0.003 0.000 0.276 410 S C 0.859 175.531 174.600 0.120 0.000 1.326 410 S CA 0.007 58.257 58.200 0.083 0.000 1.045 410 S CB 1.280 64.511 63.200 0.051 0.000 0.918 410 S HN 0.909 nan 8.310 nan 0.000 0.505 411 G N 0.746 109.600 108.800 0.089 0.000 2.531 411 G HA2 0.393 4.351 3.960 -0.003 0.000 0.313 411 G HA3 0.393 4.351 3.960 -0.003 0.000 0.313 411 G C 0.038 174.930 174.900 -0.013 0.000 1.238 411 G CA -0.696 44.512 45.100 0.180 0.000 0.994 411 G HN 0.699 nan 8.290 nan 0.000 0.493 412 D N -1.336 119.057 120.400 -0.012 0.000 2.339 412 D HA 0.175 4.814 4.640 -0.003 0.000 0.217 412 D C 1.014 177.279 176.300 -0.057 0.000 1.050 412 D CA -0.027 53.955 54.000 -0.030 0.000 0.856 412 D CB 0.096 40.903 40.800 0.011 0.000 0.922 412 D HN 0.483 nan 8.370 nan 0.000 0.518 413 G N -0.664 108.085 108.800 -0.086 0.000 2.400 413 G HA2 0.539 4.497 3.960 -0.003 0.000 0.333 413 G HA3 0.539 4.497 3.960 -0.003 0.000 0.333 413 G C -1.233 173.618 174.900 -0.082 0.000 1.143 413 G CA -0.678 44.434 45.100 0.021 0.000 0.914 413 G HN 0.036 nan 8.290 nan 0.000 0.480 414 F N -0.475 119.657 119.950 0.303 0.000 2.598 414 F HA 0.697 5.223 4.527 -0.003 0.000 0.327 414 F C -0.278 175.647 175.800 0.207 0.000 1.057 414 F CA -0.967 57.163 58.000 0.217 0.000 0.957 414 F CB 2.611 41.681 39.000 0.116 0.000 1.278 414 F HN 0.369 nan 8.300 nan 0.000 0.484 415 L N 2.681 124.047 121.223 0.238 0.000 2.438 415 L HA 0.523 4.862 4.340 -0.003 0.000 0.270 415 L C -1.298 175.489 176.870 -0.138 0.000 0.972 415 L CA -0.403 54.445 54.840 0.013 0.000 0.831 415 L CB 1.355 43.295 42.059 -0.197 0.000 1.273 415 L HN 0.461 nan 8.230 nan 0.000 0.405 416 N N 3.642 122.219 118.700 -0.206 0.000 2.456 416 N HA 0.409 5.147 4.740 -0.003 0.000 0.296 416 N C -1.490 173.617 175.510 -0.672 0.000 1.102 416 N CA -0.166 52.673 53.050 -0.350 0.000 0.924 416 N CB 1.388 39.664 38.487 -0.351 0.000 1.186 416 N HN 0.458 nan 8.380 nan 0.000 0.492 417 Y N 0.897 120.849 120.300 -0.579 0.000 2.377 417 Y HA 0.416 4.965 4.550 -0.003 0.000 0.339 417 Y C -0.550 174.882 175.900 -0.781 0.000 1.011 417 Y CA -0.670 57.120 58.100 -0.516 0.000 1.093 417 Y CB 1.147 39.421 38.460 -0.309 0.000 1.201 417 Y HN 0.389 nan 8.280 nan 0.000 0.455 418 Y N 2.198 122.295 120.300 -0.338 0.000 2.545 418 Y HA 0.655 5.204 4.550 -0.003 0.000 0.348 418 Y C -0.858 174.803 175.900 -0.398 0.000 1.002 418 Y CA -1.216 56.596 58.100 -0.480 0.000 1.039 418 Y CB 1.805 39.661 38.460 -1.007 0.000 1.271 418 Y HN 0.367 nan 8.280 nan 0.000 0.467 419 L N 2.955 124.191 121.223 0.021 0.000 2.376 419 L HA 0.414 4.753 4.340 -0.003 0.000 0.275 419 L C -1.274 175.765 176.870 0.282 0.000 0.987 419 L CA -0.691 54.212 54.840 0.104 0.000 0.828 419 L CB 1.615 43.726 42.059 0.086 0.000 1.249 419 L HN 0.587 nan 8.230 nan 0.000 0.409 420 F N 4.677 124.774 119.950 0.246 0.000 2.411 420 F HA 0.271 4.796 4.527 -0.003 0.000 0.350 420 F C 0.966 176.905 175.800 0.232 0.000 1.114 420 F CA -0.075 58.080 58.000 0.258 0.000 1.135 420 F CB 0.604 39.761 39.000 0.262 0.000 1.120 420 F HN 0.702 nan 8.300 nan 0.000 0.495 421 N N 4.651 123.091 118.700 -0.433 0.000 2.727 421 N HA -0.302 4.437 4.740 -0.003 0.000 0.251 421 N C -2.058 173.504 175.510 0.087 0.000 1.040 421 N CA 1.190 54.086 53.050 -0.258 0.000 0.712 421 N CB -1.561 36.799 38.487 -0.212 0.000 0.912 421 N HN 0.707 nan 8.380 nan 0.000 0.545 422 Y N -0.478 119.797 120.300 -0.042 0.000 2.264 422 Y HA 0.309 4.858 4.550 -0.003 0.000 0.315 422 Y C -0.672 175.214 175.900 -0.024 0.000 1.262 422 Y CA -0.834 57.268 58.100 0.003 0.000 1.176 422 Y CB 0.785 39.303 38.460 0.096 0.000 1.283 422 Y HN 0.245 nan 8.280 nan 0.000 0.405 423 R N 3.453 123.815 120.500 -0.230 0.000 2.474 423 R HA 0.792 5.131 4.340 -0.003 0.000 0.295 423 R C -0.950 175.253 176.300 -0.162 0.000 0.980 423 R CA -0.022 55.992 56.100 -0.144 0.000 0.934 423 R CB 1.701 31.885 30.300 -0.194 0.000 1.101 423 R HN 0.745 nan 8.270 nan 0.000 0.469 424 T N 2.335 116.819 114.554 -0.116 0.000 2.762 424 T HA 0.417 4.766 4.350 -0.003 0.000 0.301 424 T C -1.247 173.299 174.700 -0.256 0.000 1.299 424 T CA -0.688 61.268 62.100 -0.240 0.000 1.005 424 T CB 0.372 69.253 68.868 0.021 0.000 1.377 424 T HN 0.287 nan 8.240 nan 0.000 0.504 425 F N 3.275 123.254 119.950 0.047 0.000 2.518 425 F HA 0.362 4.887 4.527 -0.002 0.000 0.359 425 F C -1.223 174.586 175.800 0.016 0.000 1.118 425 F CA -1.554 56.460 58.000 0.024 0.000 1.287 425 F CB -0.231 38.781 39.000 0.020 0.000 1.132 425 F HN 0.322 nan 8.300 nan 0.000 0.587 426 P HA 0.168 nan 4.420 nan 0.000 0.270 426 P C -0.857 176.491 177.300 0.080 0.000 1.223 426 P CA -0.087 63.067 63.100 0.089 0.000 0.785 426 P CB 0.891 32.629 31.700 0.064 0.000 0.923 427 M N 0.145 119.762 119.600 0.028 0.000 2.724 427 M HA 0.301 4.779 4.480 -0.003 0.000 0.310 427 M C 0.320 176.616 176.300 -0.008 0.000 1.217 427 M CA -0.852 54.454 55.300 0.009 0.000 0.894 427 M CB 1.429 34.013 32.600 -0.028 0.000 1.719 427 M HN 0.294 nan 8.290 nan 0.000 0.479 428 D N 0.672 121.069 120.400 -0.004 0.000 2.348 428 D HA 0.156 4.795 4.640 -0.003 0.000 0.253 428 D C 0.367 176.652 176.300 -0.026 0.000 1.161 428 D CA 0.247 54.244 54.000 -0.004 0.000 0.876 428 D CB 1.441 42.248 40.800 0.012 0.000 1.160 428 D HN 0.842 nan 8.370 nan 0.000 0.459 429 G N 1.821 110.611 108.800 -0.016 0.000 3.284 429 G HA2 0.314 4.272 3.960 -0.003 0.000 0.236 429 G HA3 0.314 4.272 3.960 -0.003 0.000 0.236 429 G C 1.076 175.973 174.900 -0.004 0.000 1.158 429 G CA 0.251 45.341 45.100 -0.017 0.000 0.774 429 G HN 0.808 nan 8.290 nan 0.000 0.545 430 G N 0.056 108.852 108.800 -0.007 0.000 2.179 430 G HA2 -0.284 3.674 3.960 -0.003 0.000 0.260 430 G HA3 -0.284 3.674 3.960 -0.003 0.000 0.260 430 G C 0.431 175.330 174.900 -0.002 0.000 0.977 430 G CA 0.670 45.762 45.100 -0.013 0.000 0.641 430 G HN 1.223 nan 8.290 nan 0.000 0.533 431 I N -2.933 117.652 120.570 0.024 0.000 3.002 431 I HA 0.662 4.831 4.170 -0.003 0.000 0.310 431 I C -0.465 175.671 176.117 0.033 0.000 1.087 431 I CA -1.398 59.929 61.300 0.045 0.000 1.017 431 I CB 1.901 39.966 38.000 0.109 0.000 1.226 431 I HN -0.042 nan 8.210 nan 0.000 0.443 432 D N 3.066 123.486 120.400 0.034 0.000 2.401 432 D HA -0.021 4.618 4.640 -0.003 0.000 0.254 432 D C 0.774 177.083 176.300 0.016 0.000 1.192 432 D CA 0.073 54.085 54.000 0.020 0.000 0.885 432 D CB 1.464 42.277 40.800 0.021 0.000 1.147 432 D HN 0.637 nan 8.370 nan 0.000 0.478 433 K N 4.094 124.497 120.400 0.005 0.000 2.160 433 K HA -0.195 4.124 4.320 -0.003 0.000 0.206 433 K C 1.400 177.991 176.600 -0.015 0.000 1.047 433 K CA 1.642 57.925 56.287 -0.006 0.000 0.930 433 K CB 0.196 32.693 32.500 -0.005 0.000 0.720 433 K HN 0.391 nan 8.250 nan 0.000 0.450 434 K N -1.539 118.858 120.400 -0.006 0.000 2.121 434 K HA 0.024 4.342 4.320 -0.003 0.000 0.203 434 K C 1.916 178.513 176.600 -0.005 0.000 1.041 434 K CA 1.439 57.721 56.287 -0.008 0.000 0.969 434 K CB -0.026 32.472 32.500 -0.002 0.000 0.799 434 K HN 0.322 nan 8.250 nan 0.000 0.456 435 T N -1.167 113.393 114.554 0.010 0.000 3.100 435 T HA 0.138 4.487 4.350 -0.003 0.000 0.253 435 T C 0.411 175.141 174.700 0.051 0.000 1.118 435 T CA 0.077 62.192 62.100 0.026 0.000 1.058 435 T CB 0.005 68.892 68.868 0.032 0.000 0.953 435 T HN 0.015 nan 8.240 nan 0.000 0.515 436 K N 0.473 120.901 120.400 0.047 0.000 3.349 436 K HA -0.131 4.187 4.320 -0.003 0.000 0.310 436 K C -0.252 176.461 176.600 0.187 0.000 1.267 436 K CA 1.056 57.411 56.287 0.114 0.000 0.920 436 K CB -1.402 31.157 32.500 0.098 0.000 1.240 436 K HN 0.548 nan 8.250 nan 0.000 0.453 437 E N 0.134 120.400 120.200 0.111 0.000 2.319 437 E HA 0.247 4.595 4.350 -0.003 0.000 0.268 437 E C 0.281 176.920 176.600 0.065 0.000 1.050 437 E CA -0.690 55.766 56.400 0.092 0.000 0.878 437 E CB 1.053 30.791 29.700 0.063 0.000 1.066 437 E HN -0.052 nan 8.360 nan 0.000 0.406 438 V N 1.845 121.787 119.914 0.046 0.000 2.763 438 V HA -0.011 4.107 4.120 -0.003 0.000 0.306 438 V C 0.245 176.334 176.094 -0.008 0.000 1.059 438 V CA -0.006 62.301 62.300 0.011 0.000 1.138 438 V CB 0.875 32.693 31.823 -0.009 0.000 0.940 438 V HN 0.330 nan 8.190 nan 0.000 0.489 439 V N 4.980 124.877 119.914 -0.028 0.000 2.350 439 V HA 0.287 4.405 4.120 -0.003 0.000 0.285 439 V C 0.231 176.272 176.094 -0.088 0.000 1.014 439 V CA -0.781 61.492 62.300 -0.044 0.000 0.831 439 V CB 1.100 32.904 31.823 -0.033 0.000 1.000 439 V HN 0.934 nan 8.190 nan 0.000 0.433 440 E N 3.147 123.287 120.200 -0.100 0.000 2.437 440 E HA 0.032 4.380 4.350 -0.003 0.000 0.263 440 E C -0.101 176.339 176.600 -0.266 0.000 1.030 440 E CA 0.123 56.428 56.400 -0.159 0.000 0.934 440 E CB 0.184 29.814 29.700 -0.116 0.000 0.943 440 E HN 0.706 nan 8.360 nan 0.000 0.444 441 D N 1.896 122.016 120.400 -0.468 0.000 2.704 441 D HA -0.200 4.438 4.640 -0.003 0.000 0.232 441 D C -0.585 175.253 176.300 -0.770 0.000 1.183 441 D CA 1.052 54.419 54.000 -1.054 0.000 0.647 441 D CB -0.862 39.493 40.800 -0.742 0.000 1.013 441 D HN 0.270 nan 8.370 nan 0.000 0.415 442 Q N 0.128 119.691 119.800 -0.395 0.000 2.327 442 Q HA 0.348 4.687 4.340 -0.003 0.000 0.270 442 Q C -0.898 175.180 176.000 0.130 0.000 1.022 442 Q CA -0.420 55.334 55.803 -0.081 0.000 0.773 442 Q CB 1.278 29.980 28.738 -0.060 0.000 1.251 442 Q HN -0.020 nan 8.270 nan 0.000 0.457 443 T N 2.804 117.521 114.554 0.272 0.000 2.799 443 T HA 0.202 4.550 4.350 -0.003 0.000 0.296 443 T C -0.053 174.771 174.700 0.207 0.000 0.947 443 T CA 0.219 62.521 62.100 0.337 0.000 1.141 443 T CB 0.394 69.439 68.868 0.295 0.000 0.891 443 T HN 0.593 nan 8.240 nan 0.000 0.533 444 S N 2.378 118.187 115.700 0.180 0.000 2.632 444 S HA 0.473 4.941 4.470 -0.003 0.000 0.271 444 S C 1.680 176.332 174.600 0.085 0.000 1.260 444 S CA -0.386 57.850 58.200 0.060 0.000 1.010 444 S CB 0.973 64.148 63.200 -0.041 0.000 0.965 444 S HN 0.807 nan 8.310 nan 0.000 0.534 445 G N 2.643 111.453 108.800 0.016 0.000 2.484 445 G HA2 0.080 4.039 3.960 -0.003 0.000 0.218 445 G HA3 0.080 4.039 3.960 -0.003 0.000 0.218 445 G C 0.504 175.368 174.900 -0.060 0.000 1.130 445 G CA 0.085 45.204 45.100 0.032 0.000 0.784 445 G HN 0.646 nan 8.290 nan 0.000 0.543 446 I N 2.074 122.509 120.570 -0.225 0.000 2.505 446 I HA 0.222 4.391 4.170 -0.003 0.000 0.287 446 I C 1.275 177.112 176.117 -0.467 0.000 1.104 446 I CA 0.046 61.116 61.300 -0.385 0.000 1.387 446 I CB 0.687 38.317 38.000 -0.617 0.000 1.404 446 I HN 0.044 nan 8.210 nan 0.000 0.528 447 G N 6.101 114.699 108.800 -0.338 0.000 3.596 447 G HA2 0.376 4.335 3.960 -0.003 0.000 0.274 447 G HA3 0.376 4.335 3.960 -0.003 0.000 0.274 447 G C 0.094 175.008 174.900 0.024 0.000 1.007 447 G CA 0.046 44.921 45.100 -0.376 0.000 0.825 447 G HN 0.466 nan 8.290 nan 0.000 0.508 448 V N -1.548 118.370 119.914 0.007 0.000 2.667 448 V HA 0.858 4.977 4.120 -0.003 0.000 0.308 448 V C -0.633 175.527 176.094 0.111 0.000 1.048 448 V CA -1.226 61.181 62.300 0.179 0.000 0.928 448 V CB 1.900 33.771 31.823 0.081 0.000 1.004 448 V HN -0.113 nan 8.190 nan 0.000 0.444 449 V N 4.783 124.759 119.914 0.102 0.000 2.588 449 V HA 0.596 4.714 4.120 -0.003 0.000 0.304 449 V C -0.442 175.759 176.094 0.179 0.000 1.042 449 V CA -0.399 61.965 62.300 0.108 0.000 0.877 449 V CB 1.371 33.210 31.823 0.027 0.000 0.996 449 V HN 0.801 nan 8.190 nan 0.000 0.425 450 L N 4.396 125.705 121.223 0.144 0.000 2.334 450 L HA 0.614 4.953 4.340 -0.003 0.000 0.270 450 L C 0.091 176.950 176.870 -0.018 0.000 1.018 450 L CA -0.116 54.744 54.840 0.034 0.000 0.811 450 L CB 1.498 43.557 42.059 0.001 0.000 1.271 450 L HN 0.437 nan 8.230 nan 0.000 0.443 451 L N 0.000 121.138 121.223 -0.141 0.000 2.949 451 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 451 L CA 0.000 54.742 54.840 -0.162 0.000 0.813 451 L CB 0.000 41.993 42.059 -0.110 0.000 0.961 451 L HN 0.000 nan 8.230 nan 0.000 0.502