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 1nmt_1_C DATA FIRST_RESID 60 DATA SEQUENCE EGPIDKLKTP EDVPNDPLPL ISDFEWSTLD IDDNLQLDEL YKLLYDNYVX DATA SEQUENCE XXDATFRFKY 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 0.000 176.383 176.600 -0.362 0.000 1.382 60 E CA 0.000 56.136 56.400 -0.440 0.000 0.976 60 E CB 0.000 29.277 29.700 -0.705 0.000 0.812 61 G N 2.816 111.213 108.800 -0.673 0.000 2.341 61 G HA2 0.206 4.166 3.960 -0.000 0.000 0.293 61 G HA3 0.206 4.166 3.960 -0.000 0.000 0.293 61 G C -3.223 170.929 174.900 -1.247 0.000 1.298 61 G CA -0.927 43.597 45.100 -0.960 0.000 0.868 61 G HN 0.171 nan 8.290 nan 0.000 0.540 62 P HA 0.366 nan 4.420 nan 0.000 0.270 62 P C 0.539 177.693 177.300 -0.243 0.000 1.227 62 P CA -0.094 62.790 63.100 -0.360 0.000 0.788 62 P CB 0.737 32.377 31.700 -0.100 0.000 0.926 63 I N -1.109 119.400 120.570 -0.102 0.000 3.136 63 I HA 0.080 4.249 4.170 -0.000 0.000 0.262 63 I C 0.364 176.457 176.117 -0.040 0.000 1.132 63 I CA 0.375 61.637 61.300 -0.064 0.000 1.450 63 I CB -0.161 37.832 38.000 -0.011 0.000 1.315 63 I HN 0.209 nan 8.210 nan 0.000 0.460 64 D N 1.839 122.234 120.400 -0.010 0.000 2.372 64 D HA 0.030 4.670 4.640 -0.000 0.000 0.243 64 D C 0.818 177.081 176.300 -0.062 0.000 1.121 64 D CA 0.182 54.172 54.000 -0.017 0.000 0.898 64 D CB 0.915 41.731 40.800 0.026 0.000 1.202 64 D HN -0.024 nan 8.370 nan 0.000 0.428 65 K N 0.377 120.738 120.400 -0.066 0.000 2.442 65 K HA -0.090 4.230 4.320 -0.000 0.000 0.200 65 K C 0.087 176.602 176.600 -0.142 0.000 1.045 65 K CA 0.143 56.377 56.287 -0.088 0.000 0.937 65 K CB -0.276 32.183 32.500 -0.069 0.000 0.757 65 K HN 0.372 nan 8.250 nan 0.000 0.474 66 L N -0.467 120.634 121.223 -0.205 0.000 2.344 66 L HA -0.226 4.113 4.340 -0.000 0.000 0.542 66 L C -0.966 175.672 176.870 -0.386 0.000 1.001 66 L CA 0.768 55.386 54.840 -0.369 0.000 1.242 66 L CB -0.652 41.230 42.059 -0.296 0.000 1.749 66 L HN 0.284 nan 8.230 nan 0.000 0.902 67 K N 2.344 122.374 120.400 -0.617 0.000 2.197 67 K HA 0.961 5.281 4.320 -0.000 0.000 0.247 67 K C -0.396 175.930 176.600 -0.456 0.000 1.077 67 K CA -0.432 55.623 56.287 -0.387 0.000 0.882 67 K CB 1.568 33.968 32.500 -0.166 0.000 1.396 67 K HN 0.736 nan 8.250 nan 0.000 0.482 68 T N -3.031 111.476 114.554 -0.079 0.000 2.950 68 T HA 0.341 4.691 4.350 -0.000 0.000 0.288 68 T C -2.161 172.760 174.700 0.369 0.000 1.035 68 T CA -2.143 60.035 62.100 0.130 0.000 1.028 68 T CB 1.518 70.429 68.868 0.071 0.000 1.109 68 T HN 0.235 nan 8.240 nan 0.000 0.514 69 P HA -0.098 nan 4.420 nan 0.000 0.218 69 P C 1.455 178.852 177.300 0.161 0.000 1.146 69 P CA 0.893 64.150 63.100 0.262 0.000 0.813 69 P CB 0.097 31.892 31.700 0.159 0.000 0.778 70 E N -0.277 120.001 120.200 0.130 0.000 2.110 70 E HA -0.163 4.186 4.350 -0.000 0.000 0.193 70 E C 1.159 177.806 176.600 0.078 0.000 0.988 70 E CA 1.111 57.559 56.400 0.080 0.000 0.804 70 E CB -0.772 28.963 29.700 0.058 0.000 0.745 70 E HN 0.370 nan 8.360 nan 0.000 0.458 71 D N 0.170 120.632 120.400 0.104 0.000 2.363 71 D HA -0.016 4.624 4.640 -0.000 0.000 0.226 71 D C 0.104 176.466 176.300 0.103 0.000 1.020 71 D CA 0.157 54.210 54.000 0.088 0.000 0.892 71 D CB 0.359 41.205 40.800 0.076 0.000 0.900 71 D HN -0.060 nan 8.370 nan 0.000 0.531 72 V N 2.342 122.325 119.914 0.115 0.000 2.407 72 V HA 0.187 4.307 4.120 -0.000 0.000 0.278 72 V C -2.090 174.023 176.094 0.031 0.000 1.037 72 V CA -1.881 60.467 62.300 0.079 0.000 0.900 72 V CB 1.519 33.378 31.823 0.060 0.000 0.983 72 V HN -0.138 nan 8.190 nan 0.000 0.459 73 P HA 0.027 nan 4.420 nan 0.000 0.260 73 P C 0.462 177.754 177.300 -0.014 0.000 1.172 73 P CA 0.337 63.437 63.100 0.000 0.000 0.760 73 P CB 0.316 32.011 31.700 -0.008 0.000 0.773 74 N N 1.358 120.054 118.700 -0.007 0.000 2.459 74 N HA -0.052 4.688 4.740 -0.000 0.000 0.181 74 N C 0.063 175.558 175.510 -0.026 0.000 1.046 74 N CA 1.184 54.225 53.050 -0.014 0.000 0.904 74 N CB 0.032 38.517 38.487 -0.004 0.000 0.964 74 N HN 0.496 nan 8.380 nan 0.000 0.444 75 D N 0.154 120.538 120.400 -0.027 0.000 2.433 75 D HA 0.351 4.991 4.640 -0.000 0.000 0.236 75 D C -2.486 173.773 176.300 -0.068 0.000 1.026 75 D CA -1.495 52.485 54.000 -0.034 0.000 0.884 75 D CB 1.958 42.758 40.800 0.001 0.000 1.384 75 D HN -0.138 nan 8.370 nan 0.000 0.477 76 P HA 0.034 nan 4.420 nan 0.000 0.267 76 P C -0.169 177.119 177.300 -0.021 0.000 1.200 76 P CA -0.510 62.435 63.100 -0.258 0.000 0.772 76 P CB 0.485 31.871 31.700 -0.523 0.000 0.855 77 L N 5.562 126.806 121.223 0.035 0.000 2.367 77 L HA 0.367 4.707 4.340 -0.000 0.000 0.275 77 L C -2.247 174.840 176.870 0.362 0.000 1.129 77 L CA -1.976 52.963 54.840 0.164 0.000 0.839 77 L CB -0.398 41.739 42.059 0.130 0.000 1.133 77 L HN 0.269 nan 8.230 nan 0.000 0.453 78 P HA 0.105 nan 4.420 nan 0.000 0.265 78 P C -0.825 176.582 177.300 0.178 0.000 1.187 78 P CA 0.209 63.442 63.100 0.223 0.000 0.766 78 P CB 0.432 32.208 31.700 0.127 0.000 0.820 79 L N 2.300 123.571 121.223 0.080 0.000 2.397 79 L HA 0.441 4.781 4.340 -0.000 0.000 0.266 79 L C 0.922 177.817 176.870 0.042 0.000 1.040 79 L CA -1.260 53.582 54.840 0.004 0.000 0.800 79 L CB 0.165 42.101 42.059 -0.205 0.000 1.324 79 L HN 0.234 nan 8.230 nan 0.000 0.469 80 I N 0.183 120.806 120.570 0.089 0.000 3.003 80 I HA -0.188 3.982 4.170 -0.000 0.000 0.294 80 I C 1.565 177.670 176.117 -0.019 0.000 1.237 80 I CA 0.636 61.969 61.300 0.055 0.000 1.417 80 I CB 0.743 38.806 38.000 0.105 0.000 1.340 80 I HN 0.856 nan 8.210 nan 0.000 0.594 81 S N 1.716 117.375 115.700 -0.068 0.000 2.440 81 S HA -0.196 4.274 4.470 -0.000 0.000 0.238 81 S C 1.327 175.807 174.600 -0.200 0.000 1.010 81 S CA 1.250 59.392 58.200 -0.097 0.000 0.972 81 S CB -0.276 62.877 63.200 -0.078 0.000 0.774 81 S HN 0.722 nan 8.310 nan 0.000 0.501 82 D N 0.899 121.066 120.400 -0.388 0.000 2.263 82 D HA 0.139 4.778 4.640 -0.000 0.000 0.208 82 D C 0.014 175.829 176.300 -0.808 0.000 0.971 82 D CA 0.780 54.359 54.000 -0.702 0.000 0.867 82 D CB -0.108 40.026 40.800 -1.111 0.000 0.929 82 D HN 0.481 nan 8.370 nan 0.000 0.492 83 F N -0.141 119.745 119.950 -0.106 0.000 2.639 83 F HA 0.429 4.956 4.527 -0.000 0.000 0.339 83 F C 0.380 176.074 175.800 -0.177 0.000 1.071 83 F CA -1.236 56.676 58.000 -0.147 0.000 0.994 83 F CB 1.225 40.102 39.000 -0.205 0.000 1.341 83 F HN -0.295 nan 8.300 nan 0.000 0.498 84 E N -0.495 119.724 120.200 0.031 0.000 2.390 84 E HA 0.349 4.698 4.350 -0.000 0.000 0.277 84 E C -2.156 174.391 176.600 -0.089 0.000 0.939 84 E CA -1.027 55.343 56.400 -0.050 0.000 0.769 84 E CB 1.472 31.198 29.700 0.043 0.000 1.251 84 E HN 0.554 nan 8.360 nan 0.000 0.450 85 W N 1.292 122.646 121.300 0.089 0.000 2.170 85 W HA 0.387 5.047 4.660 -0.000 0.000 0.336 85 W C 0.426 176.991 176.519 0.078 0.000 1.283 85 W CA -0.082 57.307 57.345 0.074 0.000 1.224 85 W CB 1.481 30.975 29.460 0.056 0.000 1.132 85 W HN 0.393 nan 8.180 nan 0.000 0.571 86 S N 1.833 117.747 115.700 0.356 0.000 2.737 86 S HA 0.253 4.723 4.470 -0.000 0.000 0.269 86 S C -0.617 174.131 174.600 0.246 0.000 1.150 86 S CA -0.689 57.655 58.200 0.240 0.000 1.077 86 S CB 0.352 63.659 63.200 0.178 0.000 1.075 86 S HN 0.312 nan 8.310 nan 0.000 0.476 87 T N 5.743 120.419 114.554 0.203 0.000 2.853 87 T HA 0.262 4.612 4.350 -0.000 0.000 0.298 87 T C 0.218 175.039 174.700 0.201 0.000 0.978 87 T CA 0.037 62.254 62.100 0.194 0.000 1.152 87 T CB 0.098 69.042 68.868 0.128 0.000 0.914 87 T HN 0.519 nan 8.240 nan 0.000 0.539 88 L N 3.084 124.472 121.223 0.275 0.000 2.375 88 L HA 0.360 4.700 4.340 -0.000 0.000 0.271 88 L C 0.414 177.418 176.870 0.223 0.000 1.107 88 L CA -0.417 54.564 54.840 0.234 0.000 0.806 88 L CB 1.095 43.314 42.059 0.267 0.000 1.146 88 L HN 0.630 nan 8.230 nan 0.000 0.447 89 D N 2.653 123.140 120.400 0.145 0.000 2.438 89 D HA 0.168 4.808 4.640 -0.000 0.000 0.257 89 D C 0.952 177.311 176.300 0.098 0.000 1.148 89 D CA -0.508 53.583 54.000 0.151 0.000 0.902 89 D CB 0.712 41.573 40.800 0.101 0.000 1.062 89 D HN 0.471 nan 8.370 nan 0.000 0.518 90 I N -0.547 120.087 120.570 0.107 0.000 2.850 90 I HA -0.028 4.142 4.170 -0.000 0.000 0.266 90 I C 0.521 176.616 176.117 -0.038 0.000 1.257 90 I CA 0.732 61.987 61.300 -0.075 0.000 1.465 90 I CB 0.160 38.010 38.000 -0.250 0.000 1.091 90 I HN -0.016 nan 8.210 nan 0.000 0.467 91 D N 1.362 121.807 120.400 0.075 0.000 2.349 91 D HA -0.038 4.602 4.640 -0.000 0.000 0.224 91 D C 0.305 176.641 176.300 0.061 0.000 1.029 91 D CA 0.762 54.814 54.000 0.087 0.000 0.879 91 D CB -0.156 40.739 40.800 0.159 0.000 0.906 91 D HN 0.465 nan 8.370 nan 0.000 0.528 92 D N 0.784 121.207 120.400 0.039 0.000 2.412 92 D HA -0.025 4.615 4.640 -0.000 0.000 0.224 92 D C 1.340 177.643 176.300 0.004 0.000 1.093 92 D CA -0.404 53.611 54.000 0.026 0.000 0.850 92 D CB 0.399 41.215 40.800 0.027 0.000 1.046 92 D HN -0.077 nan 8.370 nan 0.000 0.507 93 N N 4.843 123.550 118.700 0.011 0.000 2.258 93 N HA -0.217 4.523 4.740 -0.000 0.000 0.187 93 N C 1.569 177.076 175.510 -0.004 0.000 1.012 93 N CA 0.848 53.902 53.050 0.006 0.000 0.870 93 N CB -0.233 38.259 38.487 0.009 0.000 0.977 93 N HN 0.495 nan 8.380 nan 0.000 0.434 94 L N 0.234 121.456 121.223 -0.001 0.000 2.056 94 L HA -0.101 4.239 4.340 -0.000 0.000 0.207 94 L C 2.727 179.589 176.870 -0.014 0.000 1.078 94 L CA 1.178 56.018 54.840 0.000 0.000 0.749 94 L CB -0.384 41.679 42.059 0.007 0.000 0.901 94 L HN 0.211 nan 8.230 nan 0.000 0.433 95 Q N -0.564 119.222 119.800 -0.024 0.000 2.123 95 Q HA -0.192 4.148 4.340 -0.000 0.000 0.199 95 Q C 2.196 178.121 176.000 -0.125 0.000 0.966 95 Q CA 0.942 56.716 55.803 -0.048 0.000 0.845 95 Q CB -0.123 28.601 28.738 -0.024 0.000 0.907 95 Q HN 0.300 nan 8.270 nan 0.000 0.439 96 L N 1.554 122.685 121.223 -0.153 0.000 2.083 96 L HA -0.183 4.157 4.340 -0.000 0.000 0.209 96 L C 1.481 178.234 176.870 -0.195 0.000 1.083 96 L CA 1.867 56.531 54.840 -0.294 0.000 0.752 96 L CB -0.467 41.428 42.059 -0.274 0.000 0.899 96 L HN 0.085 nan 8.230 nan 0.000 0.433 97 D N -0.277 120.090 120.400 -0.056 0.000 2.117 97 D HA -0.192 4.447 4.640 -0.000 0.000 0.197 97 D C 2.087 178.403 176.300 0.026 0.000 0.987 97 D CA 1.351 55.376 54.000 0.042 0.000 0.829 97 D CB 0.055 40.882 40.800 0.044 0.000 0.961 97 D HN 0.533 nan 8.370 nan 0.000 0.460 98 E N -0.113 120.070 120.200 -0.028 0.000 2.110 98 E HA -0.161 4.189 4.350 -0.000 0.000 0.193 98 E C 2.046 178.612 176.600 -0.056 0.000 0.988 98 E CA 0.310 56.695 56.400 -0.025 0.000 0.804 98 E CB -0.039 29.646 29.700 -0.026 0.000 0.745 98 E HN 0.123 nan 8.360 nan 0.000 0.458 99 L N 0.416 121.537 121.223 -0.169 0.000 2.056 99 L HA -0.184 4.156 4.340 -0.000 0.000 0.207 99 L C 2.227 179.058 176.870 -0.066 0.000 1.078 99 L CA 1.641 56.302 54.840 -0.299 0.000 0.749 99 L CB -0.676 40.981 42.059 -0.669 0.000 0.901 99 L HN 0.123 nan 8.230 nan 0.000 0.433 100 Y N 0.797 121.024 120.300 -0.122 0.000 2.181 100 Y HA -0.265 4.284 4.550 -0.000 0.000 0.288 100 Y C 2.660 178.675 175.900 0.193 0.000 1.146 100 Y CA 2.161 60.346 58.100 0.141 0.000 1.164 100 Y CB -0.409 38.171 38.460 0.200 0.000 0.982 100 Y HN 0.324 nan 8.280 nan 0.000 0.515 101 K N -0.224 120.192 120.400 0.027 0.000 2.025 101 K HA -0.185 4.134 4.320 -0.000 0.000 0.207 101 K C 2.198 178.852 176.600 0.089 0.000 1.049 101 K CA 1.422 57.688 56.287 -0.035 0.000 0.933 101 K CB -0.525 31.963 32.500 -0.019 0.000 0.714 101 K HN 0.358 nan 8.250 nan 0.000 0.438 102 L N 1.708 122.991 121.223 0.100 0.000 2.012 102 L HA -0.187 4.152 4.340 -0.000 0.000 0.210 102 L C 2.024 179.014 176.870 0.201 0.000 1.073 102 L CA 1.557 56.481 54.840 0.140 0.000 0.748 102 L CB -0.318 41.807 42.059 0.110 0.000 0.891 102 L HN 0.225 nan 8.230 nan 0.000 0.431 103 L N -2.003 119.367 121.223 0.246 0.000 2.005 103 L HA -0.247 4.093 4.340 -0.000 0.000 0.207 103 L C 2.521 179.657 176.870 0.443 0.000 1.072 103 L CA 1.715 56.789 54.840 0.389 0.000 0.744 103 L CB -0.921 41.413 42.059 0.457 0.000 0.895 103 L HN 0.319 nan 8.230 nan 0.000 0.433 104 Y N 1.179 121.612 120.300 0.221 0.000 2.139 104 Y HA -0.359 4.191 4.550 -0.000 0.000 0.282 104 Y C 2.251 178.208 175.900 0.094 0.000 1.179 104 Y CA 2.116 60.280 58.100 0.107 0.000 1.161 104 Y CB -0.107 38.235 38.460 -0.196 0.000 0.970 104 Y HN 0.280 nan 8.280 nan 0.000 0.511 105 D N -1.115 119.413 120.400 0.214 0.000 2.240 105 D HA -0.068 4.572 4.640 -0.000 0.000 0.206 105 D C 1.084 177.395 176.300 0.018 0.000 0.963 105 D CA 1.097 55.150 54.000 0.089 0.000 0.863 105 D CB -0.145 40.704 40.800 0.082 0.000 0.973 105 D HN 0.515 nan 8.370 nan 0.000 0.501 106 N N -0.764 117.991 118.700 0.092 0.000 2.171 106 N HA -0.052 4.688 4.740 -0.000 0.000 0.212 106 N C -0.369 175.270 175.510 0.216 0.000 1.184 106 N CA -0.154 52.946 53.050 0.082 0.000 0.888 106 N CB 1.059 39.562 38.487 0.027 0.000 1.038 106 N HN 0.107 nan 8.380 nan 0.000 0.517 107 Y N 2.729 123.134 120.300 0.175 0.000 2.880 107 Y HA 0.356 4.906 4.550 -0.000 0.000 0.329 107 Y C -0.418 175.668 175.900 0.310 0.000 1.156 107 Y CA -0.405 57.852 58.100 0.263 0.000 1.348 107 Y CB -0.105 38.576 38.460 0.368 0.000 1.280 107 Y HN -0.293 nan 8.280 nan 0.000 0.516 113 A N 0.660 123.310 122.820 -0.284 0.000 1.958 113 A HA -0.182 4.137 4.320 -0.000 0.000 0.221 113 A C 1.705 179.090 177.584 -0.333 0.000 1.178 113 A CA 3.006 54.887 52.037 -0.260 0.000 0.642 113 A CB -0.921 17.961 19.000 -0.198 0.000 0.816 113 A HN 0.677 nan 8.150 nan 0.000 0.453 114 T N -3.857 110.399 114.554 -0.497 0.000 3.160 114 T HA 0.290 4.640 4.350 -0.000 0.000 0.257 114 T C 0.077 174.427 174.700 -0.584 0.000 1.147 114 T CA -0.024 61.751 62.100 -0.543 0.000 1.064 114 T CB -0.469 68.017 68.868 -0.637 0.000 0.949 114 T HN 0.080 nan 8.240 nan 0.000 0.526 115 F N 1.474 121.191 119.950 -0.387 0.000 2.492 115 F HA 0.789 5.315 4.527 -0.000 0.000 0.327 115 F C 0.487 175.940 175.800 -0.577 0.000 1.079 115 F CA -1.800 55.855 58.000 -0.575 0.000 0.967 115 F CB 1.360 39.700 39.000 -1.101 0.000 1.169 115 F HN -0.200 nan 8.300 nan 0.000 0.472 116 R N 1.453 121.810 120.500 -0.237 0.000 2.604 116 R HA 0.343 4.683 4.340 -0.000 0.000 0.281 116 R C -1.550 174.757 176.300 0.011 0.000 1.020 116 R CA -1.017 54.929 56.100 -0.256 0.000 0.899 116 R CB 1.384 31.365 30.300 -0.532 0.000 1.205 116 R HN 0.398 nan 8.270 nan 0.000 0.450 117 F N 1.862 121.910 119.950 0.164 0.000 2.578 117 F HA 0.093 4.620 4.527 -0.001 0.000 0.381 117 F C 1.449 177.138 175.800 -0.186 0.000 1.069 117 F CA 0.485 58.451 58.000 -0.058 0.000 1.231 117 F CB 0.469 39.245 39.000 -0.372 0.000 1.086 117 F HN 0.115 nan 8.300 nan 0.000 0.564 118 K N 5.180 125.550 120.400 -0.051 0.000 2.266 118 K HA 0.237 4.557 4.320 -0.000 0.000 0.274 118 K C -1.603 174.857 176.600 -0.234 0.000 1.090 118 K CA -0.445 55.868 56.287 0.043 0.000 0.925 118 K CB 0.136 32.680 32.500 0.075 0.000 1.225 118 K HN 0.446 nan 8.250 nan 0.000 0.458 119 Y N 1.900 122.151 120.300 -0.082 0.000 2.341 119 Y HA 0.140 4.689 4.550 -0.000 0.000 0.340 119 Y C 0.808 176.349 175.900 -0.599 0.000 0.997 119 Y CA -0.486 57.276 58.100 -0.563 0.000 1.149 119 Y CB 1.357 39.352 38.460 -0.776 0.000 1.171 119 Y HN 0.539 nan 8.280 nan 0.000 0.494 120 S N 1.535 117.120 115.700 -0.190 0.000 2.730 120 S HA 0.150 4.620 4.470 -0.000 0.000 0.284 120 S C 1.150 175.770 174.600 0.032 0.000 1.153 120 S CA -0.566 57.597 58.200 -0.061 0.000 0.995 120 S CB 0.826 64.040 63.200 0.023 0.000 1.058 120 S HN 0.880 nan 8.310 nan 0.000 0.552 121 H N 0.298 119.400 119.070 0.052 0.000 2.389 121 H HA -0.072 4.483 4.556 -0.000 0.000 0.299 121 H C 1.803 177.184 175.328 0.090 0.000 1.081 121 H CA 2.178 58.300 56.048 0.124 0.000 1.345 121 H CB -0.152 29.646 29.762 0.060 0.000 1.393 121 H HN 0.925 nan 8.280 nan 0.000 0.520 122 E N -0.335 119.925 120.200 0.100 0.000 2.077 122 E HA -0.181 4.169 4.350 -0.000 0.000 0.193 122 E C 2.124 178.709 176.600 -0.026 0.000 0.989 122 E CA 0.844 57.259 56.400 0.025 0.000 0.800 122 E CB -0.286 29.440 29.700 0.044 0.000 0.746 122 E HN 0.395 nan 8.360 nan 0.000 0.452 123 F N 0.163 120.040 119.950 -0.122 0.000 2.126 123 F HA -0.209 4.318 4.527 -0.001 0.000 0.299 123 F C 1.689 177.441 175.800 -0.080 0.000 1.096 123 F CA 1.413 59.353 58.000 -0.101 0.000 1.255 123 F CB -0.234 38.665 39.000 -0.168 0.000 0.997 123 F HN 0.042 nan 8.300 nan 0.000 0.479 124 F N 0.649 120.573 119.950 -0.044 0.000 2.134 124 F HA -0.215 4.312 4.527 -0.000 0.000 0.299 124 F C 2.515 178.055 175.800 -0.434 0.000 1.097 124 F CA 1.244 59.081 58.000 -0.272 0.000 1.264 124 F CB -1.136 37.643 39.000 -0.368 0.000 1.001 124 F HN 0.003 nan 8.300 nan 0.000 0.479 125 Q N -0.970 118.647 119.800 -0.306 0.000 2.061 125 Q HA -0.266 4.074 4.340 -0.000 0.000 0.204 125 Q C 2.176 177.948 176.000 -0.380 0.000 0.984 125 Q CA 1.874 57.357 55.803 -0.534 0.000 0.846 125 Q CB -1.435 26.994 28.738 -0.516 0.000 0.902 125 Q HN 0.640 nan 8.270 nan 0.000 0.421 126 W N 1.140 122.186 121.300 -0.423 0.000 2.355 126 W HA -0.135 4.524 4.660 -0.001 0.000 0.309 126 W C 2.282 178.573 176.519 -0.380 0.000 1.206 126 W CA 2.425 59.507 57.345 -0.440 0.000 1.284 126 W CB -0.442 28.716 29.460 -0.504 0.000 1.145 126 W HN 0.126 nan 8.180 nan 0.000 0.502 127 A N -0.341 122.257 122.820 -0.370 0.000 1.968 127 A HA -0.027 4.293 4.320 -0.000 0.000 0.217 127 A C 1.971 179.489 177.584 -0.110 0.000 1.169 127 A CA 1.659 53.492 52.037 -0.339 0.000 0.638 127 A CB -0.625 18.248 19.000 -0.211 0.000 0.812 127 A HN 0.397 nan 8.150 nan 0.000 0.446 128 L N -1.734 119.364 121.223 -0.209 0.000 2.701 128 L HA 0.161 4.501 4.340 -0.000 0.000 0.238 128 L C 0.554 177.181 176.870 -0.404 0.000 1.106 128 L CA 0.195 54.928 54.840 -0.178 0.000 0.898 128 L CB 0.269 42.166 42.059 -0.269 0.000 1.188 128 L HN 0.124 nan 8.230 nan 0.000 0.508 129 K N 1.364 121.351 120.400 -0.689 0.000 3.109 129 K HA 0.288 4.608 4.320 -0.000 0.000 0.214 129 K C -2.452 173.761 176.600 -0.645 0.000 1.196 129 K CA -1.402 54.244 56.287 -1.068 0.000 1.115 129 K CB 0.429 32.119 32.500 -1.350 0.000 1.103 129 K HN 0.062 nan 8.250 nan 0.000 0.467 130 P HA 0.189 nan 4.420 nan 0.000 0.275 130 P C -2.677 174.465 177.300 -0.264 0.000 1.266 130 P CA -1.628 60.830 63.100 -1.070 0.000 0.793 130 P CB -0.307 30.974 31.700 -0.699 0.000 1.074 131 P HA 0.021 nan 4.420 nan 0.000 0.264 131 P C 1.035 178.364 177.300 0.047 0.000 1.183 131 P CA 1.582 64.681 63.100 -0.001 0.000 0.763 131 P CB -0.411 31.293 31.700 0.006 0.000 0.807 132 G N 1.738 110.541 108.800 0.004 0.000 2.179 132 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.260 132 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.260 132 G C 0.103 174.933 174.900 -0.117 0.000 0.977 132 G CA -0.065 44.985 45.100 -0.083 0.000 0.641 132 G HN 0.695 nan 8.290 nan 0.000 0.533 133 W N 1.170 122.389 121.300 -0.136 0.000 2.231 133 W HA 0.588 5.247 4.660 -0.001 0.000 0.341 133 W C -0.066 176.280 176.519 -0.288 0.000 1.298 133 W CA -0.384 56.877 57.345 -0.140 0.000 1.266 133 W CB 0.125 29.536 29.460 -0.081 0.000 1.172 133 W HN 0.271 nan 8.180 nan 0.000 0.568 134 R N 3.651 123.925 120.500 -0.378 0.000 2.437 134 R HA 0.196 4.536 4.340 -0.000 0.000 0.310 134 R C 1.019 176.976 176.300 -0.573 0.000 0.955 134 R CA -0.899 54.746 56.100 -0.760 0.000 0.851 134 R CB 2.363 31.930 30.300 -1.221 0.000 1.161 134 R HN 0.473 nan 8.270 nan 0.000 0.446 135 K N 0.961 121.024 120.400 -0.561 0.000 2.152 135 K HA -0.210 4.110 4.320 -0.000 0.000 0.206 135 K C 1.060 177.556 176.600 -0.173 0.000 1.048 135 K CA 1.795 57.929 56.287 -0.255 0.000 0.933 135 K CB 0.016 32.435 32.500 -0.134 0.000 0.721 135 K HN 0.526 nan 8.250 nan 0.000 0.447 136 D N -0.806 119.453 120.400 -0.236 0.000 2.351 136 D HA -0.168 4.472 4.640 -0.000 0.000 0.216 136 D C 0.530 176.923 176.300 0.155 0.000 0.968 136 D CA 0.738 54.685 54.000 -0.088 0.000 0.899 136 D CB 0.168 40.858 40.800 -0.184 0.000 0.907 136 D HN 0.223 nan 8.370 nan 0.000 0.514 137 W N 0.326 121.542 121.300 -0.139 0.000 3.239 137 W HA 0.267 4.927 4.660 -0.000 0.000 0.368 137 W C -0.091 176.477 176.519 0.081 0.000 1.154 137 W CA -0.418 56.887 57.345 -0.066 0.000 1.860 137 W CB -0.889 28.539 29.460 -0.053 0.000 1.094 137 W HN 0.167 nan 8.180 nan 0.000 0.643 138 H N 0.109 119.327 119.070 0.247 0.000 2.680 138 H HA 0.337 4.893 4.556 -0.000 0.000 0.260 138 H C -0.388 175.028 175.328 0.147 0.000 1.328 138 H CA -0.525 55.657 56.048 0.224 0.000 1.269 138 H CB 0.981 30.979 29.762 0.394 0.000 1.446 138 H HN -0.438 nan 8.280 nan 0.000 0.527 139 V N 3.103 122.987 119.914 -0.050 0.000 2.348 139 V HA 0.340 4.459 4.120 -0.000 0.000 0.270 139 V C 0.886 177.043 176.094 0.106 0.000 1.037 139 V CA -0.556 61.766 62.300 0.037 0.000 0.872 139 V CB 1.053 32.864 31.823 -0.020 0.000 1.002 139 V HN 0.780 nan 8.190 nan 0.000 0.464 140 G N 3.366 112.381 108.800 0.359 0.000 2.537 140 G HA2 0.689 4.649 3.960 -0.000 0.000 0.323 140 G HA3 0.689 4.649 3.960 -0.000 0.000 0.323 140 G C -1.214 173.864 174.900 0.297 0.000 1.207 140 G CA -0.633 44.709 45.100 0.403 0.000 0.976 140 G HN 0.515 nan 8.290 nan 0.000 0.487 141 V N 0.523 120.529 119.914 0.154 0.000 2.588 141 V HA 0.547 4.667 4.120 -0.000 0.000 0.304 141 V C -0.168 175.937 176.094 0.018 0.000 1.042 141 V CA -0.778 61.506 62.300 -0.026 0.000 0.877 141 V CB 1.729 33.395 31.823 -0.261 0.000 0.996 141 V HN 0.747 nan 8.190 nan 0.000 0.425 142 R N 2.221 122.754 120.500 0.054 0.000 2.637 142 R HA 0.639 4.979 4.340 -0.000 0.000 0.291 142 R C -0.896 175.519 176.300 0.192 0.000 0.963 142 R CA -0.769 55.392 56.100 0.102 0.000 0.901 142 R CB 2.478 32.834 30.300 0.093 0.000 1.160 142 R HN 0.527 nan 8.270 nan 0.000 0.457 143 V N 4.375 124.422 119.914 0.221 0.000 2.470 143 V HA 0.018 4.138 4.120 -0.000 0.000 0.276 143 V C 0.964 177.096 176.094 0.064 0.000 1.040 143 V CA 0.300 62.747 62.300 0.245 0.000 1.008 143 V CB 0.652 32.591 31.823 0.193 0.000 0.990 143 V HN 0.746 nan 8.190 nan 0.000 0.477 144 K N 3.499 123.891 120.400 -0.013 0.000 2.074 144 K HA -0.165 4.155 4.320 -0.000 0.000 0.209 144 K C 2.271 178.854 176.600 -0.029 0.000 1.048 144 K CA 1.732 58.003 56.287 -0.027 0.000 0.926 144 K CB -0.263 32.198 32.500 -0.066 0.000 0.713 144 K HN 0.960 nan 8.250 nan 0.000 0.444 145 S N 0.822 116.490 115.700 -0.054 0.000 2.369 145 S HA -0.206 4.263 4.470 -0.000 0.000 0.225 145 S C 2.126 176.716 174.600 -0.016 0.000 1.043 145 S CA 2.253 60.428 58.200 -0.041 0.000 1.074 145 S CB -0.863 62.304 63.200 -0.054 0.000 0.962 145 S HN 0.470 nan 8.310 nan 0.000 0.433 146 T N -3.843 110.708 114.554 -0.004 0.000 3.023 146 T HA 0.563 4.913 4.350 -0.000 0.000 0.253 146 T C 1.539 176.250 174.700 0.019 0.000 1.038 146 T CA 0.691 62.795 62.100 0.007 0.000 0.962 146 T CB 0.134 69.007 68.868 0.008 0.000 1.018 146 T HN 1.454 nan 8.240 nan 0.000 0.521 147 G N 1.878 110.695 108.800 0.028 0.000 2.162 147 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.260 147 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.260 147 G C 0.014 174.944 174.900 0.049 0.000 0.976 147 G CA 0.335 45.459 45.100 0.041 0.000 0.655 147 G HN 0.812 nan 8.290 nan 0.000 0.533 148 K N 0.565 120.994 120.400 0.048 0.000 2.382 148 K HA 0.344 4.663 4.320 -0.000 0.000 0.275 148 K C 0.578 177.218 176.600 0.067 0.000 1.009 148 K CA -0.625 55.693 56.287 0.052 0.000 0.970 148 K CB 0.175 32.699 32.500 0.039 0.000 0.934 148 K HN 0.211 nan 8.250 nan 0.000 0.479 149 L N 6.138 127.403 121.223 0.071 0.000 2.361 149 L HA 0.022 4.362 4.340 -0.000 0.000 0.278 149 L C 0.823 177.753 176.870 0.100 0.000 1.113 149 L CA -0.017 54.873 54.840 0.084 0.000 0.849 149 L CB 0.967 43.070 42.059 0.072 0.000 1.155 149 L HN 0.671 nan 8.230 nan 0.000 0.452 150 V N 1.195 121.156 119.914 0.078 0.000 3.502 150 V HA 0.600 4.719 4.120 -0.000 0.000 0.288 150 V C 0.275 176.417 176.094 0.081 0.000 1.461 150 V CA 0.405 62.752 62.300 0.078 0.000 1.029 150 V CB 0.327 32.127 31.823 -0.038 0.000 0.843 150 V HN 0.707 nan 8.190 nan 0.000 0.438 151 A N -0.020 122.854 122.820 0.090 0.000 2.612 151 A HA 0.868 5.188 4.320 -0.000 0.000 0.293 151 A C -1.774 175.977 177.584 0.278 0.000 1.075 151 A CA -0.468 51.651 52.037 0.137 0.000 0.680 151 A CB 2.387 21.392 19.000 0.008 0.000 1.279 151 A HN 0.787 nan 8.150 nan 0.000 0.411 152 F N 0.073 120.094 119.950 0.118 0.000 2.678 152 F HA 0.815 5.342 4.527 -0.000 0.000 0.308 152 F C -1.617 174.287 175.800 0.173 0.000 1.118 152 F CA -0.633 57.449 58.000 0.136 0.000 0.959 152 F CB 1.464 40.517 39.000 0.089 0.000 1.305 152 F HN 0.771 nan 8.300 nan 0.000 0.443 153 I N 3.149 123.257 120.570 -0.771 0.000 2.787 153 I HA 0.785 4.955 4.170 -0.000 0.000 0.294 153 I C -1.852 173.869 176.117 -0.660 0.000 1.365 153 I CA -0.453 60.590 61.300 -0.429 0.000 1.029 153 I CB 1.864 39.796 38.000 -0.114 0.000 1.313 153 I HN 0.910 nan 8.210 nan 0.000 0.431 154 A N 5.097 127.803 122.820 -0.191 0.000 2.423 154 A HA 1.002 5.322 4.320 -0.000 0.000 0.304 154 A C -1.412 176.250 177.584 0.130 0.000 1.104 154 A CA -0.334 51.725 52.037 0.036 0.000 0.757 154 A CB 1.854 21.025 19.000 0.285 0.000 1.313 154 A HN 1.029 nan 8.150 nan 0.000 0.423 155 A N 0.592 123.528 122.820 0.193 0.000 2.398 155 A HA 0.787 5.107 4.320 -0.000 0.000 0.301 155 A C -0.471 177.312 177.584 0.332 0.000 1.041 155 A CA -0.384 51.697 52.037 0.073 0.000 0.711 155 A CB 1.238 20.014 19.000 -0.374 0.000 1.240 155 A HN 0.892 nan 8.150 nan 0.000 0.420 156 T N 4.254 118.974 114.554 0.278 0.000 2.861 156 T HA 0.662 5.012 4.350 -0.000 0.000 0.287 156 T C -2.940 171.927 174.700 0.278 0.000 1.003 156 T CA -1.219 61.102 62.100 0.369 0.000 0.977 156 T CB 1.752 70.817 68.868 0.327 0.000 0.996 156 T HN 0.470 nan 8.240 nan 0.000 0.448 157 P HA 0.348 nan 4.420 nan 0.000 0.268 157 P C -0.908 176.430 177.300 0.064 0.000 1.204 157 P CA -0.244 62.984 63.100 0.214 0.000 0.768 157 P CB 0.755 32.591 31.700 0.226 0.000 0.842 158 V N 2.757 122.603 119.914 -0.112 0.000 3.077 158 V HA 0.481 4.601 4.120 -0.000 0.000 0.299 158 V C -1.303 174.474 176.094 -0.528 0.000 1.276 158 V CA -0.334 61.757 62.300 -0.348 0.000 0.993 158 V CB 2.653 34.164 31.823 -0.520 0.000 1.076 158 V HN 0.500 nan 8.190 nan 0.000 0.434 159 T N 6.620 120.837 114.554 -0.561 0.000 2.786 159 T HA 0.720 5.070 4.350 -0.000 0.000 0.283 159 T C -1.021 173.369 174.700 -0.517 0.000 0.992 159 T CA 0.034 61.866 62.100 -0.446 0.000 0.954 159 T CB 0.786 69.513 68.868 -0.235 0.000 0.934 159 T HN 0.429 nan 8.240 nan 0.000 0.440 160 F N 1.801 121.664 119.950 -0.144 0.000 2.523 160 F HA 0.698 5.225 4.527 0.000 0.000 0.329 160 F C 0.481 176.186 175.800 -0.159 0.000 1.061 160 F CA -1.295 56.609 58.000 -0.159 0.000 0.967 160 F CB 1.573 40.479 39.000 -0.157 0.000 1.218 160 F HN 0.259 nan 8.300 nan 0.000 0.480 161 K N 2.016 122.462 120.400 0.076 0.000 2.482 161 K HA 0.558 4.878 4.320 -0.000 0.000 0.251 161 K C -1.904 174.671 176.600 -0.041 0.000 0.936 161 K CA -0.509 55.763 56.287 -0.025 0.000 0.791 161 K CB 1.392 33.841 32.500 -0.085 0.000 1.213 161 K HN 0.669 nan 8.250 nan 0.000 0.428 162 L N 5.196 126.382 121.223 -0.061 0.000 2.259 162 L HA 0.265 4.605 4.340 -0.000 0.000 0.288 162 L C 1.020 177.875 176.870 -0.025 0.000 1.051 162 L CA -0.335 54.470 54.840 -0.058 0.000 0.824 162 L CB 0.862 42.878 42.059 -0.073 0.000 1.206 162 L HN 0.800 nan 8.230 nan 0.000 0.429 163 N N 1.930 120.618 118.700 -0.021 0.000 2.104 163 N HA -0.187 4.553 4.740 -0.000 0.000 0.190 163 N C 1.438 176.952 175.510 0.006 0.000 1.024 163 N CA 1.233 54.269 53.050 -0.023 0.000 0.853 163 N CB 0.143 38.607 38.487 -0.038 0.000 1.008 163 N HN 0.520 nan 8.380 nan 0.000 0.424 164 K N 0.390 120.817 120.400 0.045 0.000 2.063 164 K HA -0.080 4.240 4.320 -0.000 0.000 0.208 164 K C 1.927 178.587 176.600 0.100 0.000 1.048 164 K CA 1.607 57.948 56.287 0.090 0.000 0.928 164 K CB -0.043 32.569 32.500 0.188 0.000 0.713 164 K HN 0.235 nan 8.250 nan 0.000 0.442 165 S N 0.046 115.804 115.700 0.096 0.000 2.556 165 S HA 0.020 4.490 4.470 -0.000 0.000 0.216 165 S C 0.435 175.061 174.600 0.044 0.000 0.970 165 S CA -0.291 57.960 58.200 0.084 0.000 0.912 165 S CB -0.187 63.061 63.200 0.081 0.000 0.790 165 S HN 0.353 nan 8.310 nan 0.000 0.504 166 N N 1.501 120.214 118.700 0.022 0.000 2.716 166 N HA -0.134 4.606 4.740 -0.000 0.000 0.250 166 N C -1.276 174.233 175.510 -0.001 0.000 1.033 166 N CA 0.507 53.555 53.050 -0.002 0.000 0.727 166 N CB -0.439 38.047 38.487 -0.002 0.000 0.950 166 N HN 0.367 nan 8.380 nan 0.000 0.541 167 K N 0.763 121.164 120.400 0.002 0.000 2.206 167 K HA 0.427 4.747 4.320 -0.000 0.000 0.264 167 K C -0.244 176.342 176.600 -0.023 0.000 0.967 167 K CA -0.569 55.723 56.287 0.007 0.000 0.844 167 K CB 2.265 34.793 32.500 0.046 0.000 1.099 167 K HN -0.038 nan 8.250 nan 0.000 0.441 168 V N 5.147 125.052 119.914 -0.016 0.000 2.398 168 V HA 0.485 4.605 4.120 -0.000 0.000 0.286 168 V C -0.020 176.070 176.094 -0.007 0.000 1.026 168 V CA -0.766 61.519 62.300 -0.026 0.000 0.868 168 V CB 1.198 33.000 31.823 -0.035 0.000 0.982 168 V HN 0.560 nan 8.190 nan 0.000 0.443 169 I N 3.448 124.015 120.570 -0.005 0.000 2.447 169 I HA 0.386 4.556 4.170 -0.000 0.000 0.287 169 I C -0.830 175.291 176.117 0.008 0.000 1.023 169 I CA -0.606 60.705 61.300 0.019 0.000 1.083 169 I CB 2.052 40.050 38.000 -0.004 0.000 1.245 169 I HN 0.413 nan 8.210 nan 0.000 0.434 170 D N 4.857 125.265 120.400 0.014 0.000 2.339 170 D HA 0.391 5.031 4.640 -0.000 0.000 0.256 170 D C -0.203 176.099 176.300 0.003 0.000 1.214 170 D CA 0.510 54.501 54.000 -0.015 0.000 0.877 170 D CB 1.035 41.847 40.800 0.019 0.000 1.111 170 D HN 0.516 nan 8.370 nan 0.000 0.478 171 S N 0.717 116.377 115.700 -0.066 0.000 3.516 171 S HA 0.723 5.193 4.470 -0.000 0.000 0.288 171 S C -0.612 173.946 174.600 -0.070 0.000 1.051 171 S CA -0.749 57.438 58.200 -0.020 0.000 1.109 171 S CB 1.499 64.769 63.200 0.117 0.000 1.338 171 S HN 0.217 nan 8.310 nan 0.000 0.743 172 V N 0.812 120.702 119.914 -0.040 0.000 3.048 172 V HA 0.455 4.575 4.120 -0.000 0.000 0.303 172 V C -1.627 174.486 176.094 0.032 0.000 1.214 172 V CA -0.584 61.684 62.300 -0.053 0.000 0.984 172 V CB 2.061 33.763 31.823 -0.202 0.000 1.054 172 V HN 0.842 nan 8.190 nan 0.000 0.430 173 E N 4.207 124.439 120.200 0.052 0.000 2.156 173 E HA 0.515 4.865 4.350 -0.000 0.000 0.279 173 E C -1.244 175.425 176.600 0.114 0.000 0.965 173 E CA -0.562 55.905 56.400 0.113 0.000 0.789 173 E CB 1.370 31.128 29.700 0.096 0.000 1.098 173 E HN 0.598 nan 8.360 nan 0.000 0.397 174 I N 5.416 126.078 120.570 0.153 0.000 2.304 174 I HA 0.227 4.397 4.170 -0.000 0.000 0.291 174 I C -0.139 176.141 176.117 0.272 0.000 1.018 174 I CA -0.501 60.920 61.300 0.202 0.000 1.260 174 I CB 0.533 38.684 38.000 0.251 0.000 1.390 174 I HN 0.532 nan 8.210 nan 0.000 0.475 175 N N 4.696 123.537 118.700 0.235 0.000 3.316 175 N HA 0.444 5.184 4.740 -0.000 0.000 0.300 175 N C -0.195 175.497 175.510 0.303 0.000 1.567 175 N CA -1.133 52.031 53.050 0.191 0.000 0.821 175 N CB 0.543 39.023 38.487 -0.013 0.000 1.748 175 N HN 0.357 nan 8.380 nan 0.000 0.603 176 F N -1.860 118.189 119.950 0.165 0.000 3.090 176 F HA -0.145 4.382 4.527 -0.000 0.000 0.282 176 F C -0.006 175.943 175.800 0.248 0.000 0.923 176 F CA -0.061 57.987 58.000 0.080 0.000 0.977 176 F CB -1.004 38.091 39.000 0.159 0.000 0.954 176 F HN 0.511 nan 8.300 nan 0.000 0.695 177 L N 1.629 123.127 121.223 0.459 0.000 2.407 177 L HA 0.429 4.769 4.340 -0.000 0.000 0.282 177 L C -0.105 177.068 176.870 0.506 0.000 1.110 177 L CA -0.427 54.655 54.840 0.403 0.000 0.863 177 L CB 0.273 42.558 42.059 0.376 0.000 1.207 177 L HN 0.370 nan 8.230 nan 0.000 0.454 178 C N 6.844 126.411 119.300 0.445 0.000 2.441 178 C HA 0.717 5.176 4.460 -0.000 0.000 0.318 178 C C -0.269 174.901 174.990 0.300 0.000 1.222 178 C CA -0.811 58.480 59.018 0.454 0.000 1.474 178 C CB 0.689 28.702 27.740 0.455 0.000 2.125 178 C HN 0.809 nan 8.230 nan 0.000 0.479 179 I N 5.490 126.205 120.570 0.242 0.000 2.533 179 I HA 0.305 4.475 4.170 -0.000 0.000 0.290 179 I C -0.046 176.169 176.117 0.164 0.000 1.056 179 I CA -0.528 60.869 61.300 0.162 0.000 1.057 179 I CB 1.406 39.471 38.000 0.108 0.000 1.240 179 I HN 0.686 nan 8.210 nan 0.000 0.423 180 H N 6.297 125.408 119.070 0.068 0.000 3.001 180 H HA 0.053 4.608 4.556 -0.000 0.000 0.334 180 H C 0.640 176.004 175.328 0.060 0.000 1.034 180 H CA 0.985 57.074 56.048 0.070 0.000 1.420 180 H CB 1.148 30.939 29.762 0.049 0.000 1.405 180 H HN 0.605 nan 8.280 nan 0.000 0.593 181 K N 3.359 123.697 120.400 -0.103 0.000 2.160 181 K HA -0.153 4.166 4.320 -0.000 0.000 0.206 181 K C 1.501 178.191 176.600 0.150 0.000 1.047 181 K CA 1.102 57.397 56.287 0.013 0.000 0.930 181 K CB 0.234 32.693 32.500 -0.067 0.000 0.720 181 K HN 0.432 nan 8.250 nan 0.000 0.450 182 K N 0.633 121.259 120.400 0.376 0.000 2.486 182 K HA 0.053 4.373 4.320 -0.000 0.000 0.194 182 K C 1.396 178.096 176.600 0.167 0.000 1.033 182 K CA 0.576 57.013 56.287 0.251 0.000 1.004 182 K CB 0.285 32.928 32.500 0.238 0.000 0.798 182 K HN 0.234 nan 8.250 nan 0.000 0.495 183 L N 0.308 121.630 121.223 0.166 0.000 2.857 183 L HA 0.200 4.540 4.340 -0.000 0.000 0.249 183 L C 1.289 178.194 176.870 0.058 0.000 1.172 183 L CA -0.325 54.565 54.840 0.083 0.000 0.980 183 L CB 0.198 42.261 42.059 0.007 0.000 1.299 183 L HN -0.173 nan 8.230 nan 0.000 0.535 184 R N 1.567 122.110 120.500 0.072 0.000 2.249 184 R HA -0.094 4.245 4.340 -0.000 0.000 0.230 184 R C 1.666 177.991 176.300 0.042 0.000 1.121 184 R CA 0.910 57.042 56.100 0.054 0.000 0.997 184 R CB -0.586 29.746 30.300 0.053 0.000 0.867 184 R HN 0.615 nan 8.270 nan 0.000 0.465 185 N N 0.060 118.787 118.700 0.044 0.000 2.353 185 N HA -0.057 4.683 4.740 -0.000 0.000 0.185 185 N C 0.717 176.248 175.510 0.036 0.000 1.098 185 N CA 0.253 53.326 53.050 0.038 0.000 0.872 185 N CB 0.175 38.687 38.487 0.040 0.000 0.970 185 N HN -0.006 nan 8.380 nan 0.000 0.467 186 K N 1.171 121.592 120.400 0.035 0.000 2.487 186 K HA 0.113 4.433 4.320 -0.000 0.000 0.192 186 K C -0.020 176.588 176.600 0.014 0.000 1.027 186 K CA -0.139 56.168 56.287 0.033 0.000 1.054 186 K CB 0.126 32.649 32.500 0.039 0.000 0.824 186 K HN 0.255 nan 8.250 nan 0.000 0.510 187 R N 0.881 121.388 120.500 0.013 0.000 3.225 187 R HA -0.183 4.156 4.340 -0.000 0.000 0.245 187 R C 0.774 177.072 176.300 -0.002 0.000 0.928 187 R CA 0.186 56.291 56.100 0.008 0.000 0.632 187 R CB -2.514 27.791 30.300 0.009 0.000 1.038 187 R HN 0.217 nan 8.270 nan 0.000 0.461 188 L N -0.394 120.820 121.223 -0.015 0.000 2.275 188 L HA -0.138 4.202 4.340 -0.000 0.000 0.215 188 L C 2.744 179.614 176.870 0.000 0.000 1.119 188 L CA 1.299 56.121 54.840 -0.030 0.000 0.790 188 L CB -0.352 41.654 42.059 -0.088 0.000 0.919 188 L HN 0.555 nan 8.230 nan 0.000 0.443 189 A N 1.333 124.157 122.820 0.006 0.000 1.859 189 A HA -0.176 4.144 4.320 -0.000 0.000 0.217 189 A C -0.005 177.559 177.584 -0.035 0.000 1.198 189 A CA 2.018 54.056 52.037 0.002 0.000 0.629 189 A CB -1.988 17.015 19.000 0.004 0.000 0.830 189 A HN 0.279 nan 8.150 nan 0.000 0.446 190 P HA -0.125 nan 4.420 nan 0.000 0.216 190 P C 1.558 178.834 177.300 -0.039 0.000 1.150 190 P CA 1.700 64.752 63.100 -0.080 0.000 0.843 190 P CB -0.341 31.317 31.700 -0.070 0.000 0.787 191 V N -0.491 119.435 119.914 0.020 0.000 2.515 191 V HA -0.178 3.942 4.120 -0.000 0.000 0.250 191 V C 2.689 178.893 176.094 0.183 0.000 1.058 191 V CA 1.335 63.698 62.300 0.105 0.000 1.064 191 V CB -1.202 30.701 31.823 0.132 0.000 0.675 191 V HN 0.032 nan 8.190 nan 0.000 0.461 192 L N -0.652 120.656 121.223 0.142 0.000 2.056 192 L HA -0.132 4.208 4.340 -0.000 0.000 0.207 192 L C 2.383 179.261 176.870 0.014 0.000 1.078 192 L CA 1.630 56.565 54.840 0.160 0.000 0.749 192 L CB -0.410 41.713 42.059 0.107 0.000 0.901 192 L HN 0.245 nan 8.230 nan 0.000 0.433 193 I N -0.531 120.007 120.570 -0.054 0.000 2.179 193 I HA -0.296 3.874 4.170 -0.000 0.000 0.242 193 I C 2.724 178.759 176.117 -0.137 0.000 1.088 193 I CA 1.206 62.431 61.300 -0.126 0.000 1.357 193 I CB -0.335 37.529 38.000 -0.227 0.000 1.051 193 I HN 0.214 nan 8.210 nan 0.000 0.409 194 K N 0.592 120.923 120.400 -0.115 0.000 2.063 194 K HA -0.260 4.059 4.320 -0.000 0.000 0.208 194 K C 2.049 178.565 176.600 -0.141 0.000 1.048 194 K CA 1.777 57.996 56.287 -0.113 0.000 0.928 194 K CB -0.072 32.391 32.500 -0.063 0.000 0.713 194 K HN 0.179 nan 8.250 nan 0.000 0.442 195 E N 0.990 121.093 120.200 -0.163 0.000 2.107 195 E HA -0.132 4.218 4.350 -0.000 0.000 0.191 195 E C 1.799 178.208 176.600 -0.318 0.000 0.982 195 E CA 0.741 56.939 56.400 -0.337 0.000 0.809 195 E CB -0.234 29.040 29.700 -0.710 0.000 0.756 195 E HN 0.197 nan 8.360 nan 0.000 0.459 196 I N 0.225 120.645 120.570 -0.249 0.000 2.353 196 I HA -0.160 4.009 4.170 -0.000 0.000 0.248 196 I C 1.946 177.879 176.117 -0.307 0.000 1.119 196 I CA 1.489 62.629 61.300 -0.266 0.000 1.417 196 I CB -0.618 37.255 38.000 -0.211 0.000 1.078 196 I HN 0.078 nan 8.210 nan 0.000 0.421 197 T N 0.885 115.299 114.554 -0.234 0.000 2.788 197 T HA -0.210 4.139 4.350 -0.000 0.000 0.268 197 T C 2.058 176.611 174.700 -0.245 0.000 1.044 197 T CA 1.605 63.574 62.100 -0.220 0.000 1.139 197 T CB -0.298 68.483 68.868 -0.146 0.000 0.867 197 T HN 0.373 nan 8.240 nan 0.000 0.454 198 R N 0.822 121.193 120.500 -0.216 0.000 2.075 198 R HA -0.006 4.334 4.340 -0.000 0.000 0.232 198 R C 2.508 178.686 176.300 -0.203 0.000 1.126 198 R CA 1.167 57.152 56.100 -0.191 0.000 0.963 198 R CB -0.076 30.122 30.300 -0.169 0.000 0.858 198 R HN 0.301 nan 8.270 nan 0.000 0.435 199 R N 0.214 120.586 120.500 -0.213 0.000 2.081 199 R HA -0.109 4.231 4.340 -0.000 0.000 0.235 199 R C 2.369 178.619 176.300 -0.085 0.000 1.131 199 R CA 1.782 57.816 56.100 -0.110 0.000 0.960 199 R CB -0.352 29.914 30.300 -0.056 0.000 0.856 199 R HN 0.304 nan 8.270 nan 0.000 0.436 200 V N -1.544 118.149 119.914 -0.367 0.000 2.591 200 V HA -0.113 4.007 4.120 -0.000 0.000 0.249 200 V C 1.418 177.280 176.094 -0.386 0.000 1.053 200 V CA 1.643 63.692 62.300 -0.419 0.000 1.068 200 V CB -0.653 30.695 31.823 -0.792 0.000 0.689 200 V HN 0.264 nan 8.190 nan 0.000 0.462 201 N N 0.628 119.018 118.700 -0.517 0.000 2.205 201 N HA -0.209 4.531 4.740 -0.000 0.000 0.186 201 N C 1.781 176.930 175.510 -0.601 0.000 1.015 201 N CA 1.373 53.872 53.050 -0.918 0.000 0.862 201 N CB -0.188 37.837 38.487 -0.771 0.000 0.986 201 N HN 0.379 nan 8.380 nan 0.000 0.429 202 K N 0.966 121.206 120.400 -0.267 0.000 2.211 202 K HA -0.010 4.310 4.320 -0.000 0.000 0.203 202 K C 1.152 177.723 176.600 -0.049 0.000 1.050 202 K CA 0.934 57.161 56.287 -0.100 0.000 0.945 202 K CB 0.210 32.684 32.500 -0.044 0.000 0.732 202 K HN 0.065 nan 8.250 nan 0.000 0.451 203 Q N 0.171 119.949 119.800 -0.037 0.000 2.222 203 Q HA 0.090 4.430 4.340 -0.000 0.000 0.206 203 Q C -0.327 175.665 176.000 -0.012 0.000 0.877 203 Q CA 0.016 55.843 55.803 0.040 0.000 0.958 203 Q CB 0.195 29.067 28.738 0.225 0.000 1.075 203 Q HN 0.256 nan 8.270 nan 0.000 0.483 204 N N 0.243 118.868 118.700 -0.125 0.000 2.747 204 N HA -0.158 4.582 4.740 -0.000 0.000 0.249 204 N C -1.094 174.290 175.510 -0.209 0.000 1.107 204 N CA 0.298 53.320 53.050 -0.045 0.000 0.707 204 N CB -0.704 37.902 38.487 0.197 0.000 1.054 204 N HN 0.171 nan 8.380 nan 0.000 0.555 205 I N -0.335 119.927 120.570 -0.513 0.000 2.412 205 I HA 0.215 4.385 4.170 -0.000 0.000 0.296 205 I C 0.664 176.367 176.117 -0.691 0.000 0.987 205 I CA -0.320 60.783 61.300 -0.329 0.000 1.180 205 I CB 0.932 38.821 38.000 -0.186 0.000 1.340 205 I HN 0.186 nan 8.210 nan 0.000 0.455 206 W N 3.826 125.154 121.300 0.046 0.000 2.702 206 W HA 0.259 4.919 4.660 -0.000 0.000 0.369 206 W C 0.196 176.771 176.519 0.093 0.000 0.987 206 W CA -0.198 57.181 57.345 0.057 0.000 1.702 206 W CB 0.555 30.051 29.460 0.061 0.000 1.138 206 W HN 0.322 nan 8.180 nan 0.000 0.552 207 Q N 0.958 120.887 119.800 0.216 0.000 2.421 207 Q HA 0.838 5.178 4.340 -0.000 0.000 0.280 207 Q C -0.816 175.274 176.000 0.150 0.000 1.085 207 Q CA -0.902 55.031 55.803 0.217 0.000 0.807 207 Q CB 2.579 31.447 28.738 0.217 0.000 1.405 207 Q HN -0.092 nan 8.270 nan 0.000 0.419 208 A N 1.166 124.085 122.820 0.166 0.000 2.549 208 A HA 0.689 5.009 4.320 -0.000 0.000 0.297 208 A C -1.821 175.786 177.584 0.038 0.000 1.061 208 A CA -0.600 51.514 52.037 0.128 0.000 0.690 208 A CB 1.630 20.708 19.000 0.130 0.000 1.287 208 A HN 0.539 nan 8.150 nan 0.000 0.402 209 L N 1.455 122.739 121.223 0.103 0.000 2.317 209 L HA 0.797 5.137 4.340 -0.000 0.000 0.281 209 L C -1.255 175.621 176.870 0.011 0.000 1.024 209 L CA -0.348 54.490 54.840 -0.002 0.000 0.810 209 L CB 1.358 43.502 42.059 0.141 0.000 1.240 209 L HN 0.741 nan 8.230 nan 0.000 0.427 210 Y N 3.360 123.508 120.300 -0.253 0.000 2.457 210 Y HA 0.707 5.256 4.550 -0.001 0.000 0.343 210 Y C -0.718 175.176 175.900 -0.010 0.000 0.994 210 Y CA -0.421 57.599 58.100 -0.132 0.000 1.031 210 Y CB 1.924 40.243 38.460 -0.235 0.000 1.246 210 Y HN 0.776 nan 8.280 nan 0.000 0.449 211 T N 1.758 115.847 114.554 -0.775 0.000 2.906 211 T HA 0.992 5.342 4.350 -0.000 0.000 0.295 211 T C -0.288 174.005 174.700 -0.678 0.000 1.075 211 T CA -0.361 61.365 62.100 -0.624 0.000 1.005 211 T CB 1.801 70.357 68.868 -0.520 0.000 1.136 211 T HN 1.555 nan 8.240 nan 0.000 0.498 212 G N -0.721 107.876 108.800 -0.338 0.000 2.337 212 G HA2 0.460 4.420 3.960 -0.000 0.000 0.298 212 G HA3 0.460 4.420 3.960 -0.000 0.000 0.298 212 G C 0.409 175.336 174.900 0.045 0.000 1.335 212 G CA -0.065 44.960 45.100 -0.126 0.000 0.875 212 G HN 1.174 nan 8.290 nan 0.000 0.579 213 G N -0.304 108.560 108.800 0.107 0.000 2.572 213 G HA2 0.298 4.257 3.960 -0.000 0.000 0.216 213 G HA3 0.298 4.257 3.960 -0.000 0.000 0.216 213 G C 1.034 176.039 174.900 0.175 0.000 1.133 213 G CA 1.430 46.625 45.100 0.159 0.000 0.791 213 G HN 1.508 nan 8.290 nan 0.000 0.538 214 S N 0.201 116.015 115.700 0.191 0.000 2.558 214 S HA 0.236 4.706 4.470 -0.000 0.000 0.288 214 S C 0.051 174.801 174.600 0.249 0.000 1.318 214 S CA -0.161 58.157 58.200 0.196 0.000 1.056 214 S CB 1.425 64.751 63.200 0.210 0.000 0.853 214 S HN 0.149 nan 8.310 nan 0.000 0.505 215 I N 3.231 123.910 120.570 0.182 0.000 2.282 215 I HA 0.241 4.411 4.170 -0.000 0.000 0.290 215 I C -0.066 176.132 176.117 0.136 0.000 1.090 215 I CA -0.104 61.322 61.300 0.209 0.000 1.231 215 I CB 0.028 38.109 38.000 0.135 0.000 1.434 215 I HN 0.459 nan 8.210 nan 0.000 0.487 216 L N 7.438 128.716 121.223 0.092 0.000 2.397 216 L HA 0.564 4.904 4.340 -0.000 0.000 0.266 216 L C -1.947 174.975 176.870 0.087 0.000 1.040 216 L CA -1.929 52.839 54.840 -0.120 0.000 0.800 216 L CB 1.305 43.005 42.059 -0.598 0.000 1.324 216 L HN 0.330 nan 8.230 nan 0.000 0.469 217 P HA 0.010 nan 4.420 nan 0.000 0.266 217 P C -0.422 177.039 177.300 0.268 0.000 1.215 217 P CA 0.270 63.454 63.100 0.141 0.000 0.763 217 P CB 0.168 31.914 31.700 0.077 0.000 0.806 218 T N 1.733 116.437 114.554 0.250 0.000 2.039 218 T HA -0.098 4.252 4.350 -0.000 0.000 0.569 218 T C -2.313 172.562 174.700 0.292 0.000 0.886 218 T CA -0.737 61.503 62.100 0.232 0.000 3.026 218 T CB -1.859 67.108 68.868 0.166 0.000 1.790 218 T HN 0.451 nan 8.240 nan 0.000 0.418 219 P HA 0.432 nan 4.420 nan 0.000 0.282 219 P C 1.619 178.883 177.300 -0.061 0.000 1.259 219 P CA -1.061 61.966 63.100 -0.121 0.000 0.826 219 P CB 0.994 32.499 31.700 -0.325 0.000 1.064 220 L N -0.467 120.692 121.223 -0.108 0.000 2.012 220 L HA -0.081 4.258 4.340 -0.000 0.000 0.210 220 L C 1.596 178.423 176.870 -0.072 0.000 1.073 220 L CA 1.972 56.763 54.840 -0.081 0.000 0.748 220 L CB -0.658 41.311 42.059 -0.150 0.000 0.891 220 L HN 0.606 nan 8.230 nan 0.000 0.431 221 T N -2.890 111.620 114.554 -0.073 0.000 2.660 221 T HA 0.238 4.588 4.350 -0.000 0.000 0.299 221 T C -1.519 173.207 174.700 0.043 0.000 1.763 221 T CA -0.508 61.572 62.100 -0.033 0.000 0.959 221 T CB 1.513 70.338 68.868 -0.071 0.000 1.935 221 T HN -0.052 nan 8.240 nan 0.000 0.470 222 T N 1.106 115.706 114.554 0.076 0.000 2.991 222 T HA 0.642 4.992 4.350 -0.000 0.000 0.303 222 T C -0.693 174.121 174.700 0.190 0.000 1.015 222 T CA -0.440 61.753 62.100 0.155 0.000 1.007 222 T CB 0.727 69.657 68.868 0.103 0.000 1.034 222 T HN 0.843 nan 8.240 nan 0.000 0.446 223 C N 2.023 121.469 119.300 0.243 0.000 2.505 223 C HA 0.828 5.287 4.460 -0.000 0.000 0.358 223 C C 0.379 175.423 174.990 0.089 0.000 1.226 223 C CA -0.958 58.143 59.018 0.138 0.000 1.900 223 C CB 1.440 29.243 27.740 0.105 0.000 2.306 223 C HN 0.953 nan 8.230 nan 0.000 0.512 224 R N -0.181 120.271 120.500 -0.080 0.000 2.740 224 R HA 0.531 4.871 4.340 -0.000 0.000 0.282 224 R C -1.633 174.465 176.300 -0.337 0.000 0.969 224 R CA -0.376 55.520 56.100 -0.339 0.000 0.918 224 R CB 0.836 30.903 30.300 -0.387 0.000 1.175 224 R HN 0.722 nan 8.270 nan 0.000 0.464 225 Y N 1.470 121.605 120.300 -0.274 0.000 2.326 225 Y HA 0.163 4.713 4.550 -0.000 0.000 0.333 225 Y C 0.321 176.053 175.900 -0.281 0.000 1.240 225 Y CA 0.570 58.549 58.100 -0.201 0.000 1.365 225 Y CB 0.972 39.365 38.460 -0.112 0.000 1.289 225 Y HN 0.340 nan 8.280 nan 0.000 0.548 226 Q N 2.195 121.884 119.800 -0.186 0.000 2.421 226 Q HA 0.404 4.743 4.340 -0.000 0.000 0.280 226 Q C -1.375 174.472 176.000 -0.255 0.000 1.085 226 Q CA -0.821 54.910 55.803 -0.119 0.000 0.807 226 Q CB 2.729 31.502 28.738 0.058 0.000 1.405 226 Q HN 0.738 nan 8.270 nan 0.000 0.419 227 H N 0.818 120.116 119.070 0.380 0.000 2.771 227 H HA 0.494 5.050 4.556 -0.000 0.000 0.361 227 H C -0.719 174.604 175.328 -0.009 0.000 1.108 227 H CA -0.677 55.514 56.048 0.237 0.000 1.201 227 H CB 2.588 32.505 29.762 0.258 0.000 1.681 227 H HN 0.339 nan 8.280 nan 0.000 0.534 228 R N 3.010 123.372 120.500 -0.231 0.000 2.415 228 R HA 0.333 4.673 4.340 -0.000 0.000 0.292 228 R C -3.119 172.923 176.300 -0.431 0.000 1.295 228 R CA -1.964 53.775 56.100 -0.601 0.000 1.137 228 R CB 0.414 29.746 30.300 -1.612 0.000 1.135 228 R HN 0.267 nan 8.270 nan 0.000 0.560 229 P HA -0.072 nan 4.420 nan 0.000 0.261 229 P C 0.050 177.080 177.300 -0.449 0.000 1.173 229 P CA 0.146 62.920 63.100 -0.543 0.000 0.760 229 P CB 0.529 31.700 31.700 -0.882 0.000 0.783 230 I N 1.451 121.846 120.570 -0.291 0.000 3.565 230 I HA 0.093 4.263 4.170 -0.000 0.000 0.287 230 I C 0.756 176.801 176.117 -0.120 0.000 1.193 230 I CA 1.205 62.394 61.300 -0.185 0.000 1.402 230 I CB -0.548 37.354 38.000 -0.162 0.000 1.284 230 I HN 0.324 nan 8.210 nan 0.000 0.454 231 N N 0.308 118.921 118.700 -0.146 0.000 2.841 231 N HA 0.019 4.759 4.740 -0.000 0.000 0.257 231 N C 0.444 175.903 175.510 -0.085 0.000 1.396 231 N CA -0.508 52.490 53.050 -0.086 0.000 0.823 231 N CB 0.259 38.670 38.487 -0.126 0.000 1.162 231 N HN 0.133 nan 8.380 nan 0.000 0.503 232 W N 2.724 123.938 121.300 -0.144 0.000 2.321 232 W HA -0.178 4.481 4.660 -0.001 0.000 0.306 232 W C 2.115 178.623 176.519 -0.019 0.000 1.217 232 W CA 1.847 59.130 57.345 -0.102 0.000 1.257 232 W CB -0.213 29.238 29.460 -0.015 0.000 1.145 232 W HN 0.418 nan 8.180 nan 0.000 0.509 233 S N -0.000 115.812 115.700 0.187 0.000 2.365 233 S HA -0.312 4.158 4.470 -0.000 0.000 0.225 233 S C 2.001 176.561 174.600 -0.066 0.000 1.039 233 S CA 2.021 60.290 58.200 0.116 0.000 1.033 233 S CB -0.585 62.717 63.200 0.169 0.000 0.887 233 S HN 0.366 nan 8.310 nan 0.000 0.447 234 K N 0.286 120.605 120.400 -0.135 0.000 2.097 234 K HA 0.045 4.365 4.320 -0.000 0.000 0.205 234 K C 2.059 178.474 176.600 -0.308 0.000 1.050 234 K CA 1.086 57.208 56.287 -0.275 0.000 0.938 234 K CB -0.224 32.017 32.500 -0.432 0.000 0.718 234 K HN 0.364 nan 8.250 nan 0.000 0.442 235 L N 0.032 121.041 121.223 -0.357 0.000 2.191 235 L HA -0.194 4.146 4.340 -0.000 0.000 0.212 235 L C 2.661 179.334 176.870 -0.330 0.000 1.103 235 L CA 1.200 55.827 54.840 -0.355 0.000 0.769 235 L CB -0.491 41.310 42.059 -0.430 0.000 0.908 235 L HN 0.429 nan 8.230 nan 0.000 0.438 236 H N -0.183 118.508 119.070 -0.631 0.000 2.384 236 H HA -0.133 4.423 4.556 -0.000 0.000 0.300 236 H C 1.579 176.751 175.328 -0.259 0.000 1.057 236 H CA 1.138 56.820 56.048 -0.610 0.000 1.370 236 H CB 0.423 29.621 29.762 -0.940 0.000 1.417 236 H HN 0.278 nan 8.280 nan 0.000 0.527 237 D N 0.664 120.954 120.400 -0.183 0.000 2.116 237 D HA -0.154 4.486 4.640 -0.000 0.000 0.193 237 D C 2.081 178.338 176.300 -0.073 0.000 0.998 237 D CA 1.735 55.685 54.000 -0.084 0.000 0.836 237 D CB -0.248 40.646 40.800 0.156 0.000 0.951 237 D HN 0.427 nan 8.370 nan 0.000 0.449 238 V N -3.125 116.767 119.914 -0.037 0.000 3.623 238 V HA 0.431 4.551 4.120 -0.000 0.000 0.271 238 V C 1.368 177.457 176.094 -0.008 0.000 1.248 238 V CA 0.733 63.048 62.300 0.026 0.000 1.156 238 V CB -0.102 31.806 31.823 0.142 0.000 0.870 238 V HN 0.257 nan 8.190 nan 0.000 0.453 239 G N -0.123 108.613 108.800 -0.106 0.000 2.136 239 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.242 239 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.242 239 G C 0.304 175.131 174.900 -0.121 0.000 0.989 239 G CA 0.616 45.636 45.100 -0.133 0.000 0.682 239 G HN 0.680 nan 8.290 nan 0.000 0.522 240 F N 1.627 121.454 119.950 -0.205 0.000 2.149 240 F HA 0.395 4.921 4.527 -0.000 0.000 0.294 240 F C 1.424 176.953 175.800 -0.452 0.000 1.095 240 F CA 1.579 59.445 58.000 -0.224 0.000 1.276 240 F CB 0.346 39.211 39.000 -0.225 0.000 1.023 240 F HN 0.136 nan 8.300 nan 0.000 0.480 241 S N 0.451 115.990 115.700 -0.269 0.000 2.509 241 S HA 0.371 4.841 4.470 -0.000 0.000 0.297 241 S C -1.119 173.259 174.600 -0.371 0.000 1.118 241 S CA -0.603 57.390 58.200 -0.345 0.000 1.074 241 S CB 0.974 63.963 63.200 -0.353 0.000 1.038 241 S HN 0.161 nan 8.310 nan 0.000 0.498 242 H N 1.175 120.349 119.070 0.174 0.000 2.533 242 H HA 0.388 4.943 4.556 -0.000 0.000 0.343 242 H C -0.545 175.030 175.328 0.411 0.000 1.160 242 H CA -0.821 55.384 56.048 0.261 0.000 1.218 242 H CB 1.320 31.167 29.762 0.143 0.000 1.566 242 H HN 0.349 nan 8.280 nan 0.000 0.522 243 L N 4.533 126.058 121.223 0.503 0.000 2.315 243 L HA 0.264 4.604 4.340 -0.000 0.000 0.283 243 L C -2.193 174.812 176.870 0.225 0.000 1.089 243 L CA -1.298 53.765 54.840 0.370 0.000 0.833 243 L CB 0.182 42.392 42.059 0.251 0.000 1.170 243 L HN 0.397 nan 8.230 nan 0.000 0.442 244 P HA 0.139 nan 4.420 nan 0.000 0.267 244 P C -2.068 175.263 177.300 0.052 0.000 1.200 244 P CA -0.870 62.284 63.100 0.090 0.000 0.772 244 P CB -0.024 31.703 31.700 0.045 0.000 0.855 245 P HA -0.259 nan 4.420 nan 0.000 0.214 245 P C 0.175 177.483 177.300 0.014 0.000 1.099 245 P CA 1.794 64.910 63.100 0.028 0.000 0.976 245 P CB -0.269 31.442 31.700 0.019 0.000 0.774 246 N N -0.012 118.687 118.700 -0.001 0.000 2.920 246 N HA 0.100 4.839 4.740 -0.000 0.000 0.310 246 N C 0.186 175.676 175.510 -0.033 0.000 1.384 246 N CA 0.153 53.195 53.050 -0.014 0.000 1.083 246 N CB 0.357 38.834 38.487 -0.016 0.000 1.389 246 N HN 0.338 nan 8.380 nan 0.000 0.521 247 Q N 0.176 119.954 119.800 -0.037 0.000 2.484 247 Q HA 0.453 4.793 4.340 -0.000 0.000 0.285 247 Q C 0.141 176.096 176.000 -0.074 0.000 1.097 247 Q CA -0.497 55.258 55.803 -0.080 0.000 0.802 247 Q CB 2.313 30.979 28.738 -0.119 0.000 1.444 247 Q HN 0.332 nan 8.270 nan 0.000 0.429 248 T N -3.190 111.293 114.554 -0.118 0.000 2.930 248 T HA 0.447 4.797 4.350 -0.000 0.000 0.290 248 T C 0.726 175.323 174.700 -0.172 0.000 1.052 248 T CA -0.765 61.281 62.100 -0.091 0.000 1.017 248 T CB 1.507 70.339 68.868 -0.060 0.000 1.137 248 T HN 0.431 nan 8.240 nan 0.000 0.511 249 K N 0.613 120.970 120.400 -0.071 0.000 2.152 249 K HA -0.090 4.230 4.320 -0.000 0.000 0.206 249 K C 2.361 178.894 176.600 -0.112 0.000 1.048 249 K CA 1.262 57.531 56.287 -0.031 0.000 0.933 249 K CB -0.402 32.218 32.500 0.201 0.000 0.721 249 K HN 0.524 nan 8.250 nan 0.000 0.447 250 S N 0.781 116.436 115.700 -0.075 0.000 2.383 250 S HA -0.110 4.360 4.470 -0.000 0.000 0.227 250 S C 2.067 176.583 174.600 -0.140 0.000 1.026 250 S CA 1.607 59.764 58.200 -0.072 0.000 0.981 250 S CB -0.062 63.112 63.200 -0.043 0.000 0.818 250 S HN 0.426 nan 8.310 nan 0.000 0.472 251 S N 1.705 117.292 115.700 -0.190 0.000 2.345 251 S HA -0.077 4.393 4.470 -0.000 0.000 0.220 251 S C 1.925 176.325 174.600 -0.334 0.000 1.031 251 S CA 1.088 59.155 58.200 -0.222 0.000 0.996 251 S CB -0.527 62.550 63.200 -0.205 0.000 0.882 251 S HN 0.298 nan 8.310 nan 0.000 0.445 252 M N 1.830 121.114 119.600 -0.526 0.000 2.110 252 M HA -0.066 4.414 4.480 -0.000 0.000 0.257 252 M C 2.417 178.429 176.300 -0.480 0.000 1.071 252 M CA 1.221 56.033 55.300 -0.814 0.000 1.096 252 M CB -1.952 29.508 32.600 -1.900 0.000 1.300 252 M HN 0.248 nan 8.290 nan 0.000 0.411 253 V N 0.615 120.359 119.914 -0.283 0.000 2.282 253 V HA -0.305 3.815 4.120 -0.000 0.000 0.249 253 V C 2.720 178.797 176.094 -0.028 0.000 1.057 253 V CA 2.135 64.439 62.300 0.006 0.000 1.032 253 V CB -1.482 30.381 31.823 0.066 0.000 0.645 253 V HN 0.562 nan 8.190 nan 0.000 0.447 254 A N 0.230 122.987 122.820 -0.104 0.000 1.933 254 A HA -0.219 4.101 4.320 -0.000 0.000 0.218 254 A C 2.518 180.009 177.584 -0.154 0.000 1.175 254 A CA 2.212 54.186 52.037 -0.104 0.000 0.628 254 A CB -0.791 18.142 19.000 -0.111 0.000 0.814 254 A HN 0.690 nan 8.150 nan 0.000 0.444 255 S N -2.068 113.470 115.700 -0.270 0.000 2.507 255 S HA -0.093 4.377 4.470 -0.000 0.000 0.235 255 S C 1.264 175.574 174.600 -0.482 0.000 0.988 255 S CA 1.164 59.122 58.200 -0.403 0.000 0.944 255 S CB -0.520 62.342 63.200 -0.563 0.000 0.762 255 S HN 0.558 nan 8.310 nan 0.000 0.526 256 Y N 1.633 121.863 120.300 -0.116 0.000 2.481 256 Y HA 0.357 4.907 4.550 -0.001 0.000 0.247 256 Y C 1.102 176.955 175.900 -0.079 0.000 1.151 256 Y CA -0.643 57.404 58.100 -0.089 0.000 1.238 256 Y CB -0.298 38.131 38.460 -0.051 0.000 1.179 256 Y HN 0.142 nan 8.280 nan 0.000 0.524 257 T N 2.511 117.087 114.554 0.037 0.000 2.906 257 T HA 0.280 4.630 4.350 -0.000 0.000 0.320 257 T C -0.115 174.575 174.700 -0.017 0.000 1.088 257 T CA 0.457 62.561 62.100 0.007 0.000 1.120 257 T CB 0.511 69.369 68.868 -0.018 0.000 1.000 257 T HN 0.043 nan 8.240 nan 0.000 0.550 258 L N 2.265 123.469 121.223 -0.031 0.000 2.415 258 L HA 0.481 4.821 4.340 -0.000 0.000 0.256 258 L C -2.252 174.585 176.870 -0.054 0.000 1.010 258 L CA -2.541 52.267 54.840 -0.054 0.000 0.826 258 L CB 2.171 44.184 42.059 -0.076 0.000 1.405 258 L HN 0.434 nan 8.230 nan 0.000 0.410 259 P HA 0.168 nan 4.420 nan 0.000 0.271 259 P C -0.523 176.742 177.300 -0.057 0.000 1.244 259 P CA -0.116 62.953 63.100 -0.053 0.000 0.793 259 P CB 0.535 32.203 31.700 -0.053 0.000 0.984 260 N N -0.968 117.702 118.700 -0.049 0.000 2.325 260 N HA 0.057 4.797 4.740 -0.000 0.000 0.182 260 N C -0.259 175.219 175.510 -0.054 0.000 1.088 260 N CA 0.104 53.122 53.050 -0.053 0.000 0.879 260 N CB 0.097 38.558 38.487 -0.043 0.000 0.983 260 N HN 0.327 nan 8.380 nan 0.000 0.471 261 N N 0.739 119.411 118.700 -0.047 0.000 2.269 261 N HA 0.347 5.087 4.740 -0.000 0.000 0.304 261 N C -2.838 172.646 175.510 -0.043 0.000 1.072 261 N CA -1.373 51.653 53.050 -0.039 0.000 0.802 261 N CB 1.749 40.221 38.487 -0.024 0.000 1.348 261 N HN -0.158 nan 8.380 nan 0.000 0.484 262 P HA 0.157 nan 4.420 nan 0.000 0.269 262 P C 0.552 177.838 177.300 -0.023 0.000 1.209 262 P CA -0.193 62.883 63.100 -0.040 0.000 0.776 262 P CB 1.229 32.912 31.700 -0.030 0.000 0.876 263 K N 1.128 121.511 120.400 -0.027 0.000 2.166 263 K HA 0.145 4.465 4.320 -0.000 0.000 0.201 263 K C 0.799 177.400 176.600 0.002 0.000 1.052 263 K CA 0.511 56.788 56.287 -0.017 0.000 0.969 263 K CB -0.340 32.143 32.500 -0.029 0.000 0.761 263 K HN 0.427 nan 8.250 nan 0.000 0.459 264 L N 3.227 124.458 121.223 0.013 0.000 2.499 264 L HA -0.021 4.318 4.340 -0.000 0.000 0.273 264 L C -0.017 176.876 176.870 0.038 0.000 1.195 264 L CA -0.162 54.697 54.840 0.032 0.000 0.882 264 L CB -0.003 42.089 42.059 0.055 0.000 1.133 264 L HN -0.081 nan 8.230 nan 0.000 0.483 265 K N 1.946 122.367 120.400 0.035 0.000 2.270 265 K HA 0.458 4.778 4.320 -0.000 0.000 0.276 265 K C 0.982 177.608 176.600 0.044 0.000 1.023 265 K CA 0.186 56.494 56.287 0.035 0.000 0.955 265 K CB 0.585 33.102 32.500 0.028 0.000 0.975 265 K HN 0.737 nan 8.250 nan 0.000 0.471 266 G N 0.963 109.790 108.800 0.045 0.000 2.159 266 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.256 266 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.256 266 G C -0.406 174.533 174.900 0.065 0.000 0.977 266 G CA 0.118 45.248 45.100 0.050 0.000 0.652 266 G HN 0.517 nan 8.290 nan 0.000 0.531 267 L N 1.279 122.546 121.223 0.073 0.000 2.319 267 L HA 0.803 5.143 4.340 -0.000 0.000 0.280 267 L C 0.612 177.558 176.870 0.126 0.000 1.099 267 L CA -0.078 54.821 54.840 0.097 0.000 0.828 267 L CB 0.440 42.555 42.059 0.093 0.000 1.150 267 L HN 0.565 nan 8.230 nan 0.000 0.442 268 R N 3.339 123.936 120.500 0.162 0.000 2.752 268 R HA 0.690 5.030 4.340 -0.000 0.000 0.271 268 R C -2.994 173.408 176.300 0.170 0.000 1.026 268 R CA -1.979 54.226 56.100 0.175 0.000 0.901 268 R CB 0.637 30.989 30.300 0.086 0.000 1.243 268 R HN 0.256 nan 8.270 nan 0.000 0.463 269 P HA 0.041 nan 4.420 nan 0.000 0.271 269 P C -0.507 176.688 177.300 -0.176 0.000 1.216 269 P CA -0.341 62.583 63.100 -0.294 0.000 0.776 269 P CB 0.602 32.134 31.700 -0.280 0.000 0.881 270 M N 2.922 122.392 119.600 -0.217 0.000 2.240 270 M HA 0.281 4.761 4.480 -0.000 0.000 0.333 270 M C -0.020 176.211 176.300 -0.115 0.000 1.110 270 M CA 0.674 55.904 55.300 -0.116 0.000 1.173 270 M CB 0.483 33.031 32.600 -0.087 0.000 1.458 270 M HN 0.511 nan 8.290 nan 0.000 0.458 271 T N 0.543 115.051 114.554 -0.077 0.000 2.831 271 T HA 0.567 4.917 4.350 -0.000 0.000 0.287 271 T C 0.877 175.543 174.700 -0.056 0.000 1.070 271 T CA -0.402 61.656 62.100 -0.069 0.000 1.010 271 T CB 1.024 69.862 68.868 -0.050 0.000 1.264 271 T HN 0.731 nan 8.240 nan 0.000 0.532 272 G N 0.605 109.377 108.800 -0.048 0.000 2.440 272 G HA2 -0.165 3.794 3.960 -0.000 0.000 0.218 272 G HA3 -0.165 3.794 3.960 -0.000 0.000 0.218 272 G C 1.296 176.181 174.900 -0.026 0.000 1.154 272 G CA 0.580 45.660 45.100 -0.035 0.000 0.767 272 G HN 0.786 nan 8.290 nan 0.000 0.552 273 K N 0.832 121.217 120.400 -0.026 0.000 2.360 273 K HA -0.055 4.265 4.320 -0.000 0.000 0.201 273 K C 1.288 177.873 176.600 -0.026 0.000 1.046 273 K CA 1.108 57.382 56.287 -0.022 0.000 0.945 273 K CB -0.050 32.438 32.500 -0.019 0.000 0.750 273 K HN 0.299 nan 8.250 nan 0.000 0.464 274 D N 0.918 121.300 120.400 -0.030 0.000 2.348 274 D HA -0.021 4.619 4.640 -0.000 0.000 0.211 274 D C 1.938 178.213 176.300 -0.042 0.000 0.998 274 D CA 0.176 54.154 54.000 -0.037 0.000 0.873 274 D CB -0.003 40.773 40.800 -0.040 0.000 0.925 274 D HN -0.121 nan 8.370 nan 0.000 0.524 275 V N 2.073 121.978 119.914 -0.015 0.000 2.231 275 V HA -0.350 3.769 4.120 -0.000 0.000 0.250 275 V C 2.774 178.826 176.094 -0.071 0.000 1.058 275 V CA 2.500 64.820 62.300 0.033 0.000 1.022 275 V CB -0.952 30.910 31.823 0.065 0.000 0.640 275 V HN 0.306 nan 8.190 nan 0.000 0.445 276 S N -0.586 115.063 115.700 -0.086 0.000 2.359 276 S HA -0.250 4.220 4.470 -0.000 0.000 0.224 276 S C 1.915 176.409 174.600 -0.177 0.000 1.035 276 S CA 2.019 60.135 58.200 -0.140 0.000 1.018 276 S CB -1.055 62.095 63.200 -0.085 0.000 0.876 276 S HN 0.624 nan 8.310 nan 0.000 0.448 277 T N 2.434 116.915 114.554 -0.123 0.000 2.708 277 T HA -0.036 4.314 4.350 -0.000 0.000 0.266 277 T C 1.959 176.560 174.700 -0.165 0.000 1.037 277 T CA 1.485 63.517 62.100 -0.112 0.000 1.146 277 T CB -0.685 68.144 68.868 -0.064 0.000 0.865 277 T HN 0.278 nan 8.240 nan 0.000 0.435 278 V N 1.426 121.218 119.914 -0.203 0.000 2.295 278 V HA -0.106 4.014 4.120 -0.000 0.000 0.246 278 V C 2.429 178.229 176.094 -0.490 0.000 1.049 278 V CA 1.222 63.333 62.300 -0.316 0.000 1.024 278 V CB -0.713 30.894 31.823 -0.361 0.000 0.648 278 V HN 0.295 nan 8.190 nan 0.000 0.447 279 L N 0.189 121.005 121.223 -0.678 0.000 2.042 279 L HA -0.169 4.171 4.340 -0.000 0.000 0.210 279 L C 2.522 178.901 176.870 -0.817 0.000 1.076 279 L CA 2.212 56.394 54.840 -1.097 0.000 0.749 279 L CB -0.722 40.679 42.059 -1.098 0.000 0.893 279 L HN 0.300 nan 8.230 nan 0.000 0.432 280 S N -0.813 114.611 115.700 -0.460 0.000 2.368 280 S HA -0.147 4.322 4.470 -0.000 0.000 0.224 280 S C 1.796 176.341 174.600 -0.091 0.000 1.029 280 S CA 1.332 59.400 58.200 -0.221 0.000 0.988 280 S CB -0.491 62.644 63.200 -0.109 0.000 0.838 280 S HN 0.448 nan 8.310 nan 0.000 0.462 281 L N 1.602 122.766 121.223 -0.097 0.000 2.017 281 L HA -0.007 4.332 4.340 -0.000 0.000 0.208 281 L C 2.070 178.988 176.870 0.080 0.000 1.073 281 L CA 1.451 56.305 54.840 0.024 0.000 0.745 281 L CB -0.629 41.445 42.059 0.026 0.000 0.894 281 L HN 0.286 nan 8.230 nan 0.000 0.432 282 L N -1.681 119.534 121.223 -0.013 0.000 2.056 282 L HA -0.198 4.142 4.340 -0.000 0.000 0.207 282 L C 2.319 179.319 176.870 0.217 0.000 1.078 282 L CA 1.725 56.642 54.840 0.129 0.000 0.749 282 L CB -0.917 41.148 42.059 0.010 0.000 0.901 282 L HN 0.265 nan 8.230 nan 0.000 0.433 283 Y N 0.544 120.818 120.300 -0.043 0.000 2.128 283 Y HA -0.244 4.306 4.550 -0.000 0.000 0.284 283 Y C 2.648 178.520 175.900 -0.046 0.000 1.154 283 Y CA 1.422 59.494 58.100 -0.046 0.000 1.149 283 Y CB -0.838 37.583 38.460 -0.065 0.000 0.976 283 Y HN 0.273 nan 8.280 nan 0.000 0.505 284 K N -1.124 119.371 120.400 0.159 0.000 2.026 284 K HA -0.240 4.080 4.320 -0.000 0.000 0.208 284 K C 2.088 178.627 176.600 -0.103 0.000 1.048 284 K CA 1.698 58.034 56.287 0.082 0.000 0.929 284 K CB -0.610 31.997 32.500 0.178 0.000 0.713 284 K HN 0.240 nan 8.250 nan 0.000 0.439 285 Y N 2.334 122.497 120.300 -0.227 0.000 2.114 285 Y HA -0.265 4.285 4.550 0.000 0.000 0.284 285 Y C 2.132 177.706 175.900 -0.543 0.000 1.143 285 Y CA 1.975 59.756 58.100 -0.532 0.000 1.135 285 Y CB -0.270 38.071 38.460 -0.198 0.000 0.980 285 Y HN 0.155 nan 8.280 nan 0.000 0.499 286 Q N -0.158 119.457 119.800 -0.308 0.000 2.515 286 Q HA -0.105 4.235 4.340 -0.000 0.000 0.214 286 Q C 1.095 176.810 176.000 -0.476 0.000 0.971 286 Q CA 0.783 56.344 55.803 -0.403 0.000 0.952 286 Q CB -0.220 28.610 28.738 0.153 0.000 0.999 286 Q HN 0.483 nan 8.270 nan 0.000 0.524 287 E N 1.945 121.859 120.200 -0.478 0.000 2.265 287 E HA -0.179 4.171 4.350 -0.000 0.000 0.196 287 E C 1.899 178.250 176.600 -0.414 0.000 0.996 287 E CA 1.081 57.276 56.400 -0.343 0.000 0.832 287 E CB -0.054 29.491 29.700 -0.259 0.000 0.756 287 E HN 0.657 nan 8.360 nan 0.000 0.491 288 R N 0.022 120.089 120.500 -0.722 0.000 2.235 288 R HA -0.012 4.328 4.340 -0.000 0.000 0.213 288 R C 0.417 176.402 176.300 -0.525 0.000 1.059 288 R CA 0.315 56.008 56.100 -0.677 0.000 0.997 288 R CB -0.237 29.519 30.300 -0.907 0.000 0.884 288 R HN -0.092 nan 8.270 nan 0.000 0.462 289 F N 1.437 121.282 119.950 -0.176 0.000 2.380 289 F HA 0.259 4.786 4.527 -0.001 0.000 0.319 289 F C 1.180 176.926 175.800 -0.091 0.000 1.113 289 F CA -1.344 56.587 58.000 -0.115 0.000 1.056 289 F CB 0.584 39.523 39.000 -0.101 0.000 1.289 289 F HN -0.261 nan 8.300 nan 0.000 0.515 290 D N 0.072 120.547 120.400 0.125 0.000 2.162 290 D HA 0.067 4.706 4.640 -0.000 0.000 0.205 290 D C 0.183 176.487 176.300 0.007 0.000 0.964 290 D CA 1.328 55.354 54.000 0.043 0.000 0.847 290 D CB 0.348 41.165 40.800 0.028 0.000 0.988 290 D HN 0.311 nan 8.370 nan 0.000 0.480 291 I N 1.029 121.591 120.570 -0.013 0.000 2.498 291 I HA 0.330 4.500 4.170 -0.000 0.000 0.290 291 I C -0.915 175.205 176.117 0.006 0.000 1.032 291 I CA -0.721 60.541 61.300 -0.063 0.000 1.073 291 I CB 1.425 39.308 38.000 -0.195 0.000 1.251 291 I HN -0.203 nan 8.210 nan 0.000 0.426 292 V N 3.232 123.173 119.914 0.045 0.000 3.156 292 V HA 0.604 4.724 4.120 -0.000 0.000 0.310 292 V C -1.154 175.004 176.094 0.107 0.000 1.234 292 V CA -0.725 61.633 62.300 0.097 0.000 1.065 292 V CB 1.736 33.610 31.823 0.086 0.000 1.088 292 V HN 0.835 nan 8.190 nan 0.000 0.451 293 Q N 0.367 120.174 119.800 0.012 0.000 2.309 293 Q HA 0.674 5.014 4.340 -0.000 0.000 0.264 293 Q C -2.001 173.777 176.000 -0.370 0.000 1.008 293 Q CA -0.819 54.854 55.803 -0.217 0.000 0.853 293 Q CB 1.965 30.475 28.738 -0.379 0.000 1.314 293 Q HN 0.703 nan 8.270 nan 0.000 0.448 294 L N 3.187 124.143 121.223 -0.444 0.000 2.334 294 L HA 0.621 4.960 4.340 -0.000 0.000 0.273 294 L C -1.133 175.534 176.870 -0.339 0.000 1.013 294 L CA -0.173 54.540 54.840 -0.211 0.000 0.816 294 L CB 1.395 43.354 42.059 -0.166 0.000 1.278 294 L HN 0.577 nan 8.230 nan 0.000 0.431 295 F N -1.156 118.913 119.950 0.198 0.000 2.603 295 F HA 0.706 5.233 4.527 -0.000 0.000 0.317 295 F C 0.582 176.465 175.800 0.138 0.000 1.066 295 F CA -0.969 57.135 58.000 0.172 0.000 0.941 295 F CB 1.633 40.787 39.000 0.256 0.000 1.291 295 F HN 0.476 nan 8.300 nan 0.000 0.472 296 T N -3.041 111.719 114.554 0.344 0.000 2.881 296 T HA 0.325 4.675 4.350 -0.000 0.000 0.278 296 T C 0.669 175.500 174.700 0.218 0.000 0.982 296 T CA -0.573 61.653 62.100 0.209 0.000 0.989 296 T CB 1.228 70.188 68.868 0.154 0.000 1.058 296 T HN 0.696 nan 8.240 nan 0.000 0.529 297 E N 0.169 120.446 120.200 0.128 0.000 2.150 297 E HA -0.129 4.221 4.350 -0.000 0.000 0.193 297 E C 2.133 178.822 176.600 0.148 0.000 0.985 297 E CA 0.944 57.411 56.400 0.112 0.000 0.814 297 E CB 0.075 29.802 29.700 0.046 0.000 0.752 297 E HN 0.659 nan 8.360 nan 0.000 0.466 298 E N 1.126 121.403 120.200 0.128 0.000 2.051 298 E HA -0.209 4.141 4.350 -0.000 0.000 0.192 298 E C 1.953 178.653 176.600 0.167 0.000 0.991 298 E CA 0.847 57.313 56.400 0.110 0.000 0.799 298 E CB -0.221 29.525 29.700 0.076 0.000 0.748 298 E HN 0.357 nan 8.360 nan 0.000 0.449 299 E N 0.120 120.465 120.200 0.242 0.000 2.023 299 E HA -0.180 4.170 4.350 -0.000 0.000 0.196 299 E C 1.957 178.861 176.600 0.506 0.000 1.003 299 E CA 0.852 57.481 56.400 0.381 0.000 0.809 299 E CB -0.221 29.781 29.700 0.504 0.000 0.755 299 E HN 0.100 nan 8.360 nan 0.000 0.449 300 F N 1.939 122.030 119.950 0.236 0.000 2.126 300 F HA -0.223 4.303 4.527 -0.000 0.000 0.299 300 F C 2.346 178.151 175.800 0.009 0.000 1.096 300 F CA 1.712 59.658 58.000 -0.090 0.000 1.255 300 F CB -0.118 38.681 39.000 -0.335 0.000 0.997 300 F HN -0.134 nan 8.300 nan 0.000 0.479 301 K N -1.027 119.440 120.400 0.111 0.000 2.057 301 K HA -0.289 4.031 4.320 -0.000 0.000 0.207 301 K C 2.219 178.814 176.600 -0.009 0.000 1.049 301 K CA 1.851 58.139 56.287 0.003 0.000 0.931 301 K CB -0.506 32.019 32.500 0.041 0.000 0.714 301 K HN 0.485 nan 8.250 nan 0.000 0.440 302 H N -1.030 118.008 119.070 -0.053 0.000 2.293 302 H HA -0.143 4.413 4.556 -0.000 0.000 0.300 302 H C 1.608 176.890 175.328 -0.077 0.000 1.082 302 H CA 2.496 58.458 56.048 -0.143 0.000 1.308 302 H CB -0.338 29.238 29.762 -0.310 0.000 1.375 302 H HN 0.305 nan 8.280 nan 0.000 0.495 303 W N -0.436 120.946 121.300 0.138 0.000 2.425 303 W HA -0.106 4.555 4.660 0.000 0.000 0.277 303 W C 1.894 178.611 176.519 0.330 0.000 1.231 303 W CA 0.220 57.718 57.345 0.255 0.000 1.248 303 W CB 0.142 29.782 29.460 0.300 0.000 1.117 303 W HN 0.291 nan 8.180 nan 0.000 0.568 304 M N -1.141 118.518 119.600 0.097 0.000 2.486 304 M HA 0.154 4.634 4.480 -0.000 0.000 0.264 304 M C 1.422 177.696 176.300 -0.044 0.000 1.125 304 M CA 1.185 56.460 55.300 -0.041 0.000 1.144 304 M CB -0.707 31.601 32.600 -0.486 0.000 1.353 304 M HN 0.095 nan 8.290 nan 0.000 0.466 305 L N -1.242 119.936 121.223 -0.075 0.000 2.817 305 L HA 0.476 4.816 4.340 -0.000 0.000 0.248 305 L C 0.648 177.440 176.870 -0.130 0.000 1.133 305 L CA -0.110 54.660 54.840 -0.116 0.000 0.935 305 L CB 0.502 42.492 42.059 -0.115 0.000 1.266 305 L HN 0.370 nan 8.230 nan 0.000 0.535 306 G N -0.832 107.891 108.800 -0.128 0.000 2.497 306 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.686 306 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.686 306 G C -0.016 174.774 174.900 -0.182 0.000 1.288 306 G CA -0.159 44.853 45.100 -0.147 0.000 0.899 306 G HN 0.144 nan 8.290 nan 0.000 0.608 307 H N 0.138 119.086 119.070 -0.204 0.000 2.357 307 H HA -0.024 4.531 4.556 -0.000 0.000 0.301 307 H C 0.457 175.780 175.328 -0.007 0.000 1.082 307 H CA 1.674 57.684 56.048 -0.064 0.000 1.342 307 H CB 0.386 30.143 29.762 -0.009 0.000 1.389 307 H HN 0.431 nan 8.280 nan 0.000 0.511 308 D N 0.653 121.021 120.400 -0.054 0.000 2.359 308 D HA -0.029 4.611 4.640 -0.000 0.000 0.230 308 D C 1.047 177.301 176.300 -0.075 0.000 1.118 308 D CA -0.284 53.667 54.000 -0.082 0.000 0.844 308 D CB 0.940 41.735 40.800 -0.008 0.000 1.059 308 D HN 0.564 nan 8.370 nan 0.000 0.493 309 E N 2.642 122.792 120.200 -0.083 0.000 2.204 309 E HA -0.235 4.115 4.350 -0.000 0.000 0.195 309 E C -0.072 176.498 176.600 -0.051 0.000 0.990 309 E CA 0.911 57.273 56.400 -0.064 0.000 0.821 309 E CB -0.377 29.289 29.700 -0.056 0.000 0.750 309 E HN 0.405 nan 8.360 nan 0.000 0.477 310 N N 1.057 119.732 118.700 -0.042 0.000 2.451 310 N HA 0.083 4.822 4.740 -0.000 0.000 0.264 310 N C -1.220 174.273 175.510 -0.029 0.000 1.167 310 N CA -0.057 52.973 53.050 -0.032 0.000 0.898 310 N CB 1.232 39.705 38.487 -0.023 0.000 1.176 310 N HN 0.129 nan 8.380 nan 0.000 0.507 311 S N -1.505 114.173 115.700 -0.037 0.000 2.626 311 S HA 0.204 4.674 4.470 -0.000 0.000 0.275 311 S C -1.366 173.201 174.600 -0.055 0.000 1.175 311 S CA -1.139 57.040 58.200 -0.034 0.000 0.982 311 S CB 1.164 64.352 63.200 -0.020 0.000 1.093 311 S HN 0.130 nan 8.310 nan 0.000 0.472 312 D N 2.238 122.603 120.400 -0.058 0.000 2.531 312 D HA 0.202 4.842 4.640 -0.000 0.000 0.239 312 D C 0.377 176.610 176.300 -0.112 0.000 1.144 312 D CA 0.951 54.899 54.000 -0.088 0.000 0.869 312 D CB 0.823 41.582 40.800 -0.069 0.000 1.160 312 D HN 0.580 nan 8.370 nan 0.000 0.484 313 S N 2.683 118.286 115.700 -0.161 0.000 2.564 313 S HA 0.097 4.567 4.470 -0.000 0.000 0.278 313 S C 0.659 175.111 174.600 -0.246 0.000 1.333 313 S CA -0.374 57.705 58.200 -0.201 0.000 1.048 313 S CB 0.357 63.401 63.200 -0.260 0.000 0.900 313 S HN 0.559 nan 8.310 nan 0.000 0.505 314 N N 2.351 120.922 118.700 -0.215 0.000 2.230 314 N HA 0.171 4.911 4.740 -0.000 0.000 0.202 314 N C 0.620 175.981 175.510 -0.248 0.000 1.119 314 N CA -0.054 52.864 53.050 -0.220 0.000 0.851 314 N CB 0.648 39.068 38.487 -0.111 0.000 0.990 314 N HN 0.342 nan 8.380 nan 0.000 0.497 315 V N -0.478 119.237 119.914 -0.332 0.000 2.806 315 V HA 0.162 4.281 4.120 -0.000 0.000 0.239 315 V C 0.445 176.204 176.094 -0.559 0.000 1.113 315 V CA 0.359 62.405 62.300 -0.422 0.000 1.137 315 V CB 0.412 31.873 31.823 -0.603 0.000 0.865 315 V HN -0.033 nan 8.190 nan 0.000 0.482 316 V N 0.352 119.895 119.914 -0.619 0.000 2.483 316 V HA 0.634 4.754 4.120 -0.000 0.000 0.295 316 V C -0.651 175.218 176.094 -0.375 0.000 1.035 316 V CA -0.898 61.143 62.300 -0.432 0.000 0.896 316 V CB 1.512 33.190 31.823 -0.243 0.000 0.986 316 V HN 0.140 nan 8.190 nan 0.000 0.447 317 K N 2.482 122.632 120.400 -0.417 0.000 2.450 317 K HA 0.651 4.970 4.320 -0.000 0.000 0.257 317 K C -0.855 175.520 176.600 -0.376 0.000 0.953 317 K CA -0.230 55.741 56.287 -0.528 0.000 0.844 317 K CB 1.995 34.050 32.500 -0.742 0.000 1.103 317 K HN 0.732 nan 8.250 nan 0.000 0.429 318 S N 2.447 117.918 115.700 -0.382 0.000 2.502 318 S HA 0.644 5.114 4.470 -0.000 0.000 0.304 318 S C -1.179 173.147 174.600 -0.457 0.000 1.097 318 S CA -0.606 57.466 58.200 -0.215 0.000 1.045 318 S CB 0.682 63.841 63.200 -0.068 0.000 1.019 318 S HN 0.363 nan 8.310 nan 0.000 0.481 319 Y N 0.720 120.815 120.300 -0.342 0.000 2.545 319 Y HA 0.650 5.200 4.550 -0.000 0.000 0.348 319 Y C -0.038 175.697 175.900 -0.276 0.000 1.002 319 Y CA -1.008 56.840 58.100 -0.420 0.000 1.039 319 Y CB 1.674 39.635 38.460 -0.831 0.000 1.271 319 Y HN 0.496 nan 8.280 nan 0.000 0.467 320 V N -0.615 119.316 119.914 0.029 0.000 2.914 320 V HA 0.865 4.985 4.120 -0.000 0.000 0.314 320 V C -1.312 174.828 176.094 0.076 0.000 1.084 320 V CA -1.054 61.295 62.300 0.082 0.000 0.963 320 V CB 1.719 33.586 31.823 0.073 0.000 1.025 320 V HN 0.457 nan 8.190 nan 0.000 0.432 321 V N 3.595 123.566 119.914 0.095 0.000 2.376 321 V HA 0.499 4.619 4.120 -0.000 0.000 0.287 321 V C -0.107 176.033 176.094 0.077 0.000 1.015 321 V CA -0.306 62.048 62.300 0.089 0.000 0.834 321 V CB 1.190 33.077 31.823 0.106 0.000 1.001 321 V HN 1.127 nan 8.190 nan 0.000 0.428 322 E N 2.879 123.116 120.200 0.061 0.000 2.171 322 E HA 0.542 4.891 4.350 -0.000 0.000 0.271 322 E C -0.975 175.652 176.600 0.045 0.000 0.916 322 E CA -0.841 55.589 56.400 0.050 0.000 0.774 322 E CB 2.110 31.833 29.700 0.038 0.000 1.128 322 E HN 0.663 nan 8.360 nan 0.000 0.403 323 D N 1.759 122.184 120.400 0.042 0.000 2.380 323 D HA -0.136 4.504 4.640 -0.000 0.000 0.254 323 D C 0.916 177.233 176.300 0.030 0.000 1.288 323 D CA -0.417 53.606 54.000 0.037 0.000 1.008 323 D CB 0.387 41.209 40.800 0.037 0.000 1.099 323 D HN 0.610 nan 8.370 nan 0.000 0.537 324 E N -0.585 119.630 120.200 0.026 0.000 2.284 324 E HA -0.264 4.085 4.350 -0.000 0.000 0.200 324 E C 0.296 176.907 176.600 0.019 0.000 1.008 324 E CA 1.080 57.493 56.400 0.021 0.000 0.829 324 E CB -0.289 29.422 29.700 0.019 0.000 0.744 324 E HN 0.512 nan 8.360 nan 0.000 0.491 325 N N -1.271 117.440 118.700 0.020 0.000 2.203 325 N HA 0.160 4.899 4.740 -0.000 0.000 0.207 325 N C 0.633 176.154 175.510 0.017 0.000 1.130 325 N CA 0.420 53.480 53.050 0.017 0.000 0.861 325 N CB 1.184 39.681 38.487 0.016 0.000 1.005 325 N HN 0.187 nan 8.380 nan 0.000 0.507 326 G N 0.973 109.785 108.800 0.020 0.000 2.143 326 G HA2 -0.286 3.673 3.960 -0.000 0.000 0.248 326 G HA3 -0.286 3.673 3.960 -0.000 0.000 0.248 326 G C -0.042 174.869 174.900 0.019 0.000 0.991 326 G CA -0.130 44.981 45.100 0.019 0.000 0.689 326 G HN 0.305 nan 8.290 nan 0.000 0.522 327 I N 1.231 121.815 120.570 0.023 0.000 2.315 327 I HA 0.338 4.508 4.170 -0.000 0.000 0.291 327 I C 1.046 177.183 176.117 0.035 0.000 1.006 327 I CA -0.899 60.416 61.300 0.025 0.000 1.265 327 I CB 1.103 39.118 38.000 0.025 0.000 1.387 327 I HN 0.002 nan 8.210 nan 0.000 0.475 328 I N 6.249 126.838 120.570 0.033 0.000 2.587 328 I HA -0.041 4.129 4.170 -0.000 0.000 0.284 328 I C 1.374 177.531 176.117 0.066 0.000 1.134 328 I CA 0.432 61.761 61.300 0.048 0.000 1.410 328 I CB 0.704 38.724 38.000 0.034 0.000 1.392 328 I HN 0.728 nan 8.210 nan 0.000 0.545 329 T N 0.084 114.689 114.554 0.086 0.000 2.971 329 T HA 0.277 4.627 4.350 -0.000 0.000 0.252 329 T C 0.068 174.851 174.700 0.138 0.000 1.022 329 T CA -0.158 62.003 62.100 0.102 0.000 0.980 329 T CB 0.161 69.082 68.868 0.089 0.000 1.044 329 T HN 0.567 nan 8.240 nan 0.000 0.501 330 D N -0.386 120.106 120.400 0.154 0.000 2.599 330 D HA 0.604 5.244 4.640 -0.000 0.000 0.252 330 D C -1.758 174.700 176.300 0.264 0.000 1.232 330 D CA -0.783 53.336 54.000 0.198 0.000 0.819 330 D CB 1.744 42.651 40.800 0.177 0.000 1.401 330 D HN 0.332 nan 8.370 nan 0.000 0.429 331 Y N 0.363 120.739 120.300 0.126 0.000 2.604 331 Y HA 0.646 5.196 4.550 -0.001 0.000 0.331 331 Y C -2.424 173.626 175.900 0.250 0.000 1.158 331 Y CA -1.368 56.785 58.100 0.089 0.000 1.056 331 Y CB 1.012 39.517 38.460 0.075 0.000 1.330 331 Y HN 0.464 nan 8.280 nan 0.000 0.457 332 F N 1.262 120.971 119.950 -0.402 0.000 2.668 332 F HA 0.914 5.440 4.527 -0.000 0.000 0.309 332 F C -1.461 174.248 175.800 -0.151 0.000 1.117 332 F CA -0.615 57.154 58.000 -0.385 0.000 0.951 332 F CB 1.548 40.521 39.000 -0.044 0.000 1.323 332 F HN 0.819 nan 8.300 nan 0.000 0.451 333 S N 0.952 116.866 115.700 0.356 0.000 2.579 333 S HA 0.899 5.369 4.470 -0.000 0.000 0.272 333 S C -1.771 173.240 174.600 0.685 0.000 1.141 333 S CA -0.680 57.777 58.200 0.429 0.000 0.843 333 S CB 2.205 65.620 63.200 0.357 0.000 1.122 333 S HN 1.647 nan 8.310 nan 0.000 0.468 334 Y N -1.481 119.148 120.300 0.549 0.000 2.592 334 Y HA 0.776 5.325 4.550 -0.000 0.000 0.334 334 Y C -1.401 174.621 175.900 0.203 0.000 1.136 334 Y CA -1.790 56.529 58.100 0.364 0.000 1.042 334 Y CB 0.309 38.908 38.460 0.231 0.000 1.325 334 Y HN 0.934 nan 8.280 nan 0.000 0.457 335 Y N 0.734 121.122 120.300 0.147 0.000 2.509 335 Y HA 0.861 5.411 4.550 -0.001 0.000 0.341 335 Y C -1.501 174.414 175.900 0.024 0.000 1.038 335 Y CA -2.010 56.017 58.100 -0.122 0.000 1.089 335 Y CB 1.466 39.668 38.460 -0.430 0.000 1.241 335 Y HN 0.672 nan 8.280 nan 0.000 0.468 336 L N 4.265 125.550 121.223 0.105 0.000 2.295 336 L HA 0.523 4.863 4.340 -0.000 0.000 0.285 336 L C -1.082 175.869 176.870 0.136 0.000 1.035 336 L CA -0.917 53.959 54.840 0.059 0.000 0.806 336 L CB 1.641 43.693 42.059 -0.012 0.000 1.214 336 L HN 0.669 nan 8.230 nan 0.000 0.426 337 L N 6.363 127.619 121.223 0.054 0.000 2.534 337 L HA 0.524 4.864 4.340 -0.000 0.000 0.259 337 L C -2.569 174.162 176.870 -0.231 0.000 1.108 337 L CA -1.360 53.419 54.840 -0.101 0.000 0.905 337 L CB 1.182 43.224 42.059 -0.028 0.000 1.138 337 L HN 0.205 nan 8.230 nan 0.000 0.475 338 P HA 0.297 nan 4.420 nan 0.000 0.273 338 P C -1.076 176.043 177.300 -0.301 0.000 1.250 338 P CA -0.004 62.933 63.100 -0.271 0.000 0.793 338 P CB 0.479 32.097 31.700 -0.137 0.000 1.011 339 F N -0.924 118.903 119.950 -0.205 0.000 2.469 339 F HA 0.329 4.856 4.527 -0.001 0.000 0.332 339 F C 0.883 176.627 175.800 -0.094 0.000 1.103 339 F CA -0.540 57.321 58.000 -0.232 0.000 0.979 339 F CB 1.112 39.853 39.000 -0.430 0.000 1.137 339 F HN 0.028 nan 8.300 nan 0.000 0.463 340 T N 3.309 117.995 114.554 0.220 0.000 2.897 340 T HA 0.453 4.803 4.350 -0.000 0.000 0.294 340 T C -0.480 174.337 174.700 0.194 0.000 1.004 340 T CA -0.303 61.912 62.100 0.192 0.000 1.106 340 T CB 0.818 69.841 68.868 0.259 0.000 0.949 340 T HN 0.229 nan 8.240 nan 0.000 0.520 341 V N 5.620 125.643 119.914 0.181 0.000 2.370 341 V HA 0.417 4.537 4.120 -0.000 0.000 0.283 341 V C -0.008 176.132 176.094 0.077 0.000 1.023 341 V CA -0.742 61.672 62.300 0.189 0.000 0.857 341 V CB 1.050 33.003 31.823 0.217 0.000 0.985 341 V HN 0.678 nan 8.190 nan 0.000 0.443 342 L N 4.099 125.314 121.223 -0.014 0.000 2.322 342 L HA 0.599 4.938 4.340 -0.000 0.000 0.279 342 L C 0.266 177.092 176.870 -0.073 0.000 1.036 342 L CA -0.630 54.188 54.840 -0.038 0.000 0.807 342 L CB 1.044 43.064 42.059 -0.064 0.000 1.226 342 L HN 0.611 nan 8.230 nan 0.000 0.433 343 D N 1.228 121.601 120.400 -0.046 0.000 2.800 343 D HA -0.209 4.431 4.640 -0.000 0.000 0.232 343 D C -0.395 175.871 176.300 -0.057 0.000 1.137 343 D CA 0.829 54.795 54.000 -0.057 0.000 0.718 343 D CB -1.042 39.710 40.800 -0.081 0.000 1.084 343 D HN 0.658 nan 8.370 nan 0.000 0.432 344 N N -0.391 118.288 118.700 -0.035 0.000 2.346 344 N HA 0.471 5.211 4.740 -0.000 0.000 0.289 344 N C 0.778 176.258 175.510 -0.049 0.000 1.027 344 N CA 0.120 53.150 53.050 -0.034 0.000 0.864 344 N CB 1.621 40.117 38.487 0.015 0.000 1.370 344 N HN -0.029 nan 8.380 nan 0.000 0.481 345 A N 3.012 125.789 122.820 -0.071 0.000 2.121 345 A HA -0.092 4.227 4.320 -0.000 0.000 0.218 345 A C 1.654 179.160 177.584 -0.131 0.000 1.154 345 A CA 1.314 53.302 52.037 -0.082 0.000 0.679 345 A CB 0.027 18.984 19.000 -0.072 0.000 0.795 345 A HN 0.826 nan 8.150 nan 0.000 0.458 346 Q N -1.551 118.113 119.800 -0.227 0.000 2.462 346 Q HA 0.114 4.453 4.340 -0.000 0.000 0.224 346 Q C -0.243 175.470 176.000 -0.478 0.000 0.911 346 Q CA 0.253 55.795 55.803 -0.435 0.000 0.925 346 Q CB 0.371 28.657 28.738 -0.752 0.000 1.063 346 Q HN 0.751 nan 8.270 nan 0.000 0.572 347 H N -0.175 118.890 119.070 -0.008 0.000 2.524 347 H HA 0.230 4.786 4.556 -0.000 0.000 0.353 347 H C -0.340 174.997 175.328 0.015 0.000 1.136 347 H CA -0.386 55.663 56.048 0.000 0.000 1.193 347 H CB 1.769 31.528 29.762 -0.005 0.000 1.558 347 H HN 0.090 nan 8.280 nan 0.000 0.515 348 D N 0.306 120.794 120.400 0.148 0.000 2.455 348 D HA 0.023 4.662 4.640 -0.000 0.000 0.228 348 D C 0.357 176.723 176.300 0.111 0.000 1.070 348 D CA 0.606 54.670 54.000 0.107 0.000 0.881 348 D CB 1.887 42.734 40.800 0.079 0.000 1.087 348 D HN 0.569 nan 8.370 nan 0.000 0.498 349 E N 0.405 120.661 120.200 0.093 0.000 2.340 349 E HA 0.421 4.771 4.350 -0.000 0.000 0.273 349 E C -1.742 174.850 176.600 -0.013 0.000 0.891 349 E CA -0.771 55.662 56.400 0.055 0.000 0.757 349 E CB 2.287 32.009 29.700 0.037 0.000 1.231 349 E HN -0.172 nan 8.360 nan 0.000 0.439 350 L N 3.170 124.358 121.223 -0.057 0.000 2.342 350 L HA 0.528 4.868 4.340 -0.000 0.000 0.276 350 L C -0.222 176.511 176.870 -0.228 0.000 0.997 350 L CA -0.149 54.581 54.840 -0.182 0.000 0.838 350 L CB 1.387 43.289 42.059 -0.261 0.000 1.224 350 L HN 0.605 nan 8.230 nan 0.000 0.416 351 G N 6.471 115.138 108.800 -0.222 0.000 2.343 351 G HA2 0.453 4.413 3.960 -0.000 0.000 0.254 351 G HA3 0.453 4.413 3.960 -0.000 0.000 0.254 351 G C -0.441 174.264 174.900 -0.324 0.000 1.277 351 G CA -0.253 44.717 45.100 -0.217 0.000 0.909 351 G HN 0.499 nan 8.290 nan 0.000 0.502 352 I N 1.281 121.635 120.570 -0.359 0.000 2.545 352 I HA 0.591 4.761 4.170 -0.000 0.000 0.292 352 I C 0.137 175.958 176.117 -0.493 0.000 1.040 352 I CA -0.966 60.029 61.300 -0.509 0.000 1.068 352 I CB 1.705 39.316 38.000 -0.647 0.000 1.251 352 I HN 0.560 nan 8.210 nan 0.000 0.424 353 A N 5.645 128.036 122.820 -0.715 0.000 2.355 353 A HA 0.834 5.154 4.320 -0.000 0.000 0.324 353 A C -1.826 175.079 177.584 -1.132 0.000 1.117 353 A CA -0.401 51.147 52.037 -0.815 0.000 0.785 353 A CB 1.235 19.550 19.000 -1.142 0.000 1.254 353 A HN 0.580 nan 8.150 nan 0.000 0.453 354 Y N 0.926 120.719 120.300 -0.845 0.000 2.350 354 Y HA 0.457 5.007 4.550 -0.001 0.000 0.338 354 Y C -0.024 175.623 175.900 -0.422 0.000 0.961 354 Y CA -0.714 56.957 58.100 -0.716 0.000 1.100 354 Y CB 1.870 39.671 38.460 -1.100 0.000 1.179 354 Y HN 0.658 nan 8.280 nan 0.000 0.454 355 L N 4.308 125.592 121.223 0.102 0.000 2.499 355 L HA 0.061 4.401 4.340 -0.000 0.000 0.273 355 L C -0.391 176.766 176.870 0.478 0.000 1.195 355 L CA 0.596 55.688 54.840 0.420 0.000 0.882 355 L CB -0.244 42.109 42.059 0.490 0.000 1.133 355 L HN 0.635 nan 8.230 nan 0.000 0.483 356 F N 4.274 124.448 119.950 0.374 0.000 2.678 356 F HA 0.380 4.907 4.527 -0.000 0.000 0.166 356 F C -0.215 175.680 175.800 0.157 0.000 1.247 356 F CA -0.498 57.667 58.000 0.275 0.000 0.970 356 F CB -0.079 39.173 39.000 0.421 0.000 1.771 356 F HN 0.288 nan 8.300 nan 0.000 0.596 357 Y N -0.006 120.429 120.300 0.225 0.000 2.420 357 Y HA 0.454 5.004 4.550 -0.001 0.000 0.334 357 Y C -0.767 175.192 175.900 0.098 0.000 1.094 357 Y CA -0.884 57.289 58.100 0.122 0.000 1.126 357 Y CB 0.859 39.354 38.460 0.059 0.000 1.217 357 Y HN 0.267 nan 8.280 nan 0.000 0.462 358 Y N -0.927 119.537 120.300 0.273 0.000 2.638 358 Y HA 0.941 5.490 4.550 -0.001 0.000 0.335 358 Y C -1.504 174.453 175.900 0.096 0.000 1.155 358 Y CA -1.935 56.135 58.100 -0.050 0.000 1.046 358 Y CB 1.130 39.614 38.460 0.041 0.000 1.303 358 Y HN 0.724 nan 8.280 nan 0.000 0.460 359 A N 1.049 123.964 122.820 0.158 0.000 2.605 359 A HA 0.765 5.085 4.320 -0.000 0.000 0.294 359 A C -1.507 175.996 177.584 -0.135 0.000 1.062 359 A CA -0.141 51.678 52.037 -0.363 0.000 0.682 359 A CB 1.499 20.512 19.000 0.022 0.000 1.278 359 A HN 1.352 nan 8.150 nan 0.000 0.410 360 S N -0.227 115.310 115.700 -0.272 0.000 2.546 360 S HA 0.506 4.976 4.470 -0.000 0.000 0.274 360 S C -0.066 174.740 174.600 0.343 0.000 1.121 360 S CA -0.320 57.963 58.200 0.140 0.000 0.887 360 S CB 1.667 65.011 63.200 0.240 0.000 1.094 360 S HN 0.601 nan 8.310 nan 0.000 0.474 361 D N 2.144 122.707 120.400 0.271 0.000 2.092 361 D HA -0.106 4.533 4.640 -0.000 0.000 0.193 361 D C 2.004 178.406 176.300 0.170 0.000 0.994 361 D CA 2.148 56.282 54.000 0.222 0.000 0.828 361 D CB -0.388 40.489 40.800 0.129 0.000 0.963 361 D HN 0.661 nan 8.370 nan 0.000 0.450 362 S N 0.361 116.184 115.700 0.205 0.000 2.571 362 S HA -0.169 4.301 4.470 -0.000 0.000 0.245 362 S C 1.845 176.553 174.600 0.180 0.000 0.976 362 S CA 0.363 58.674 58.200 0.185 0.000 0.954 362 S CB -1.375 61.983 63.200 0.263 0.000 0.756 362 S HN 0.427 nan 8.310 nan 0.000 0.535 363 F N 1.123 121.086 119.950 0.021 0.000 2.333 363 F HA 0.201 4.728 4.527 -0.001 0.000 0.300 363 F C 1.941 177.538 175.800 -0.339 0.000 1.083 363 F CA 1.059 58.769 58.000 -0.484 0.000 1.395 363 F CB -0.643 38.133 39.000 -0.375 0.000 1.056 363 F HN 0.269 nan 8.300 nan 0.000 0.529 364 E N 0.437 120.238 120.200 -0.665 0.000 2.364 364 E HA 0.091 4.441 4.350 -0.000 0.000 0.196 364 E C 0.632 177.120 176.600 -0.187 0.000 0.990 364 E CA 0.014 56.145 56.400 -0.449 0.000 0.886 364 E CB 0.201 29.551 29.700 -0.583 0.000 0.866 364 E HN 0.388 nan 8.360 nan 0.000 0.493 365 K N 0.748 121.079 120.400 -0.116 0.000 2.132 365 K HA 0.085 4.404 4.320 -0.000 0.000 0.240 365 K C -1.734 174.906 176.600 0.067 0.000 1.036 365 K CA -1.045 55.236 56.287 -0.011 0.000 0.888 365 K CB 0.102 32.615 32.500 0.022 0.000 1.071 365 K HN -0.051 nan 8.250 nan 0.000 0.502 366 P HA -0.071 nan 4.420 nan 0.000 0.235 366 P C 0.038 177.415 177.300 0.129 0.000 1.177 366 P CA 1.065 64.225 63.100 0.099 0.000 0.785 366 P CB -0.145 31.593 31.700 0.065 0.000 0.885 367 N N -1.678 117.096 118.700 0.123 0.000 2.313 367 N HA -0.097 4.643 4.740 -0.000 0.000 0.207 367 N C 1.607 177.212 175.510 0.158 0.000 1.141 367 N CA -0.582 52.537 53.050 0.115 0.000 0.830 367 N CB -0.642 37.894 38.487 0.082 0.000 1.008 367 N HN -0.143 nan 8.380 nan 0.000 0.481 368 Y N 2.493 122.843 120.300 0.083 0.000 2.014 368 Y HA -0.340 4.209 4.550 -0.001 0.000 0.270 368 Y C 2.357 178.325 175.900 0.114 0.000 1.145 368 Y CA 1.995 60.157 58.100 0.102 0.000 1.106 368 Y CB -0.581 37.942 38.460 0.106 0.000 0.968 368 Y HN 0.157 nan 8.280 nan 0.000 0.484 369 K N 0.645 120.958 120.400 -0.145 0.000 2.074 369 K HA -0.301 4.019 4.320 -0.000 0.000 0.209 369 K C 2.348 178.905 176.600 -0.070 0.000 1.048 369 K CA 2.372 58.574 56.287 -0.142 0.000 0.926 369 K CB -0.446 32.158 32.500 0.173 0.000 0.713 369 K HN 0.439 nan 8.250 nan 0.000 0.444 370 K N 0.112 120.509 120.400 -0.004 0.000 2.097 370 K HA -0.206 4.114 4.320 -0.000 0.000 0.206 370 K C 2.287 178.874 176.600 -0.023 0.000 1.049 370 K CA 1.342 57.630 56.287 0.002 0.000 0.933 370 K CB -0.133 32.382 32.500 0.025 0.000 0.717 370 K HN 0.006 nan 8.250 nan 0.000 0.442 371 R N 0.912 121.399 120.500 -0.021 0.000 2.075 371 R HA -0.075 4.265 4.340 -0.000 0.000 0.232 371 R C 2.162 178.426 176.300 -0.060 0.000 1.126 371 R CA 1.209 57.305 56.100 -0.007 0.000 0.963 371 R CB -0.911 29.428 30.300 0.064 0.000 0.858 371 R HN 0.325 nan 8.270 nan 0.000 0.435 372 L N 0.866 122.002 121.223 -0.147 0.000 2.017 372 L HA -0.108 4.232 4.340 -0.000 0.000 0.208 372 L C 1.338 178.092 176.870 -0.192 0.000 1.073 372 L CA 2.049 56.782 54.840 -0.179 0.000 0.745 372 L CB -0.997 40.907 42.059 -0.259 0.000 0.894 372 L HN 0.231 nan 8.230 nan 0.000 0.432 373 N N -0.575 118.061 118.700 -0.107 0.000 2.289 373 N HA -0.175 4.565 4.740 -0.000 0.000 0.184 373 N C 1.667 177.087 175.510 -0.151 0.000 1.016 373 N CA 1.320 54.314 53.050 -0.092 0.000 0.872 373 N CB -0.034 38.456 38.487 0.005 0.000 0.973 373 N HN 0.501 nan 8.380 nan 0.000 0.433 374 E N 0.004 120.134 120.200 -0.117 0.000 2.107 374 E HA -0.067 4.283 4.350 -0.000 0.000 0.191 374 E C 1.753 178.262 176.600 -0.152 0.000 0.982 374 E CA 0.393 56.730 56.400 -0.105 0.000 0.809 374 E CB 0.044 29.715 29.700 -0.048 0.000 0.756 374 E HN 0.333 nan 8.360 nan 0.000 0.459 375 L N 0.767 121.886 121.223 -0.173 0.000 1.976 375 L HA -0.202 4.137 4.340 -0.000 0.000 0.209 375 L C 2.280 178.833 176.870 -0.529 0.000 1.071 375 L CA 0.784 55.507 54.840 -0.195 0.000 0.746 375 L CB -0.244 41.737 42.059 -0.130 0.000 0.890 375 L HN 0.216 nan 8.230 nan 0.000 0.432 376 I N -0.249 119.919 120.570 -0.671 0.000 2.208 376 I HA -0.279 3.891 4.170 -0.000 0.000 0.245 376 I C 2.579 178.273 176.117 -0.705 0.000 1.097 376 I CA 1.603 62.364 61.300 -0.899 0.000 1.363 376 I CB -1.758 35.516 38.000 -1.209 0.000 1.051 376 I HN 0.263 nan 8.210 nan 0.000 0.413 377 T N 0.539 114.814 114.554 -0.464 0.000 2.759 377 T HA -0.182 4.168 4.350 -0.000 0.000 0.269 377 T C 1.516 176.010 174.700 -0.344 0.000 1.042 377 T CA 1.636 63.531 62.100 -0.341 0.000 1.140 377 T CB -0.205 68.539 68.868 -0.207 0.000 0.864 377 T HN 0.261 nan 8.240 nan 0.000 0.455 378 D N 0.624 120.820 120.400 -0.341 0.000 2.194 378 D HA 0.151 4.791 4.640 -0.000 0.000 0.204 378 D C 2.231 178.318 176.300 -0.355 0.000 0.964 378 D CA 0.792 54.645 54.000 -0.244 0.000 0.846 378 D CB -0.320 40.434 40.800 -0.076 0.000 0.962 378 D HN 0.364 nan 8.370 nan 0.000 0.490 379 A N 0.559 122.916 122.820 -0.773 0.000 1.858 379 A HA -0.137 4.182 4.320 -0.000 0.000 0.216 379 A C 2.289 179.549 177.584 -0.541 0.000 1.190 379 A CA 0.957 52.505 52.037 -0.815 0.000 0.617 379 A CB -0.868 17.390 19.000 -1.237 0.000 0.827 379 A HN 0.221 nan 8.150 nan 0.000 0.443 380 L N -0.540 120.234 121.223 -0.748 0.000 2.013 380 L HA -0.245 4.094 4.340 -0.000 0.000 0.212 380 L C 2.549 179.239 176.870 -0.299 0.000 1.073 380 L CA 1.622 56.091 54.840 -0.618 0.000 0.753 380 L CB -0.640 41.087 42.059 -0.553 0.000 0.890 380 L HN 0.402 nan 8.230 nan 0.000 0.432 381 I N -0.255 120.166 120.570 -0.249 0.000 2.252 381 I HA -0.261 3.909 4.170 -0.000 0.000 0.245 381 I C 2.727 178.774 176.117 -0.115 0.000 1.102 381 I CA 1.847 63.052 61.300 -0.158 0.000 1.385 381 I CB -0.588 37.330 38.000 -0.137 0.000 1.064 381 I HN 0.454 nan 8.210 nan 0.000 0.414 382 T N -1.753 112.755 114.554 -0.078 0.000 2.867 382 T HA -0.154 4.196 4.350 -0.000 0.000 0.268 382 T C 1.978 176.718 174.700 0.066 0.000 1.057 382 T CA 1.261 63.365 62.100 0.006 0.000 1.136 382 T CB -0.671 68.243 68.868 0.077 0.000 0.874 382 T HN 0.442 nan 8.240 nan 0.000 0.466 383 S N 1.562 117.354 115.700 0.152 0.000 2.469 383 S HA -0.056 4.414 4.470 -0.000 0.000 0.238 383 S C 1.955 176.566 174.600 0.018 0.000 0.998 383 S CA 0.692 59.025 58.200 0.221 0.000 0.957 383 S CB -0.551 62.706 63.200 0.094 0.000 0.764 383 S HN 0.596 nan 8.310 nan 0.000 0.514 384 K N 1.838 122.186 120.400 -0.087 0.000 2.209 384 K HA -0.063 4.257 4.320 -0.000 0.000 0.204 384 K C 2.124 178.617 176.600 -0.179 0.000 1.048 384 K CA 1.441 57.659 56.287 -0.115 0.000 0.940 384 K CB -0.118 32.316 32.500 -0.110 0.000 0.729 384 K HN 0.672 nan 8.250 nan 0.000 0.451 385 K N -0.145 120.037 120.400 -0.364 0.000 2.487 385 K HA -0.026 4.294 4.320 -0.000 0.000 0.192 385 K C 0.073 176.368 176.600 -0.507 0.000 1.027 385 K CA 0.712 56.714 56.287 -0.476 0.000 1.054 385 K CB 0.270 32.416 32.500 -0.589 0.000 0.824 385 K HN 0.030 nan 8.250 nan 0.000 0.510 386 F N 1.037 121.028 119.950 0.067 0.000 2.791 386 F HA 0.370 4.896 4.527 -0.000 0.000 0.308 386 F C 1.093 176.899 175.800 0.009 0.000 1.138 386 F CA -0.835 57.199 58.000 0.057 0.000 1.294 386 F CB 0.625 39.693 39.000 0.113 0.000 0.975 386 F HN 0.234 nan 8.300 nan 0.000 0.512 387 G N 0.690 109.535 108.800 0.075 0.000 2.203 387 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.263 387 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.263 387 G C 0.154 175.036 174.900 -0.030 0.000 1.012 387 G CA 0.227 45.335 45.100 0.014 0.000 0.749 387 G HN 0.207 nan 8.290 nan 0.000 0.512 388 V N 0.653 120.555 119.914 -0.021 0.000 2.572 388 V HA 0.196 4.316 4.120 -0.000 0.000 0.291 388 V C 1.115 177.115 176.094 -0.158 0.000 1.039 388 V CA 0.633 62.874 62.300 -0.099 0.000 1.055 388 V CB 1.345 33.124 31.823 -0.073 0.000 0.969 388 V HN 0.329 nan 8.190 nan 0.000 0.482 389 D N 2.407 122.663 120.400 -0.241 0.000 2.379 389 D HA 0.138 4.778 4.640 -0.000 0.000 0.218 389 D C 0.112 176.202 176.300 -0.350 0.000 1.006 389 D CA 0.872 54.700 54.000 -0.287 0.000 0.893 389 D CB 1.118 41.715 40.800 -0.339 0.000 1.019 389 D HN 0.442 nan 8.370 nan 0.000 0.503 390 V N 0.166 119.838 119.914 -0.404 0.000 2.841 390 V HA 0.446 4.565 4.120 -0.000 0.000 0.310 390 V C -1.174 174.730 176.094 -0.315 0.000 1.090 390 V CA -1.120 60.942 62.300 -0.396 0.000 0.930 390 V CB 2.475 33.955 31.823 -0.570 0.000 1.014 390 V HN -0.149 nan 8.190 nan 0.000 0.425 391 F N 3.437 123.165 119.950 -0.370 0.000 2.402 391 F HA 0.673 5.200 4.527 -0.000 0.000 0.355 391 F C 0.063 175.767 175.800 -0.160 0.000 1.123 391 F CA -0.299 57.505 58.000 -0.326 0.000 1.021 391 F CB 1.290 40.086 39.000 -0.341 0.000 1.160 391 F HN 0.575 nan 8.300 nan 0.000 0.451 392 N N 4.189 122.793 118.700 -0.159 0.000 2.483 392 N HA 0.716 5.456 4.740 -0.000 0.000 0.285 392 N C -1.105 174.543 175.510 0.231 0.000 1.210 392 N CA -0.276 52.801 53.050 0.045 0.000 0.931 392 N CB 1.719 40.062 38.487 -0.240 0.000 1.220 392 N HN 0.754 nan 8.380 nan 0.000 0.542 393 C N -1.378 118.073 119.300 0.252 0.000 3.253 393 C HA 0.606 5.065 4.460 -0.000 0.000 0.342 393 C C -1.114 173.904 174.990 0.047 0.000 1.306 393 C CA -0.995 58.138 59.018 0.191 0.000 1.207 393 C CB -0.167 27.674 27.740 0.167 0.000 1.479 393 C HN 0.628 nan 8.230 nan 0.000 0.469 394 L N 1.096 122.302 121.223 -0.028 0.000 2.578 394 L HA 0.700 5.040 4.340 -0.000 0.000 0.259 394 L C 1.586 178.372 176.870 -0.141 0.000 1.082 394 L CA 0.138 54.873 54.840 -0.175 0.000 0.843 394 L CB 1.543 43.469 42.059 -0.223 0.000 1.535 394 L HN 0.946 nan 8.230 nan 0.000 0.510 395 T N -3.403 111.068 114.554 -0.139 0.000 3.273 395 T HA 0.171 4.521 4.350 -0.000 0.000 0.254 395 T C 0.247 174.895 174.700 -0.088 0.000 1.002 395 T CA -0.682 61.342 62.100 -0.126 0.000 0.913 395 T CB -1.066 67.746 68.868 -0.094 0.000 1.056 395 T HN 0.556 nan 8.240 nan 0.000 0.576 396 C N 0.123 119.376 119.300 -0.078 0.000 2.517 396 C HA 0.709 5.169 4.460 -0.000 0.000 0.357 396 C C 1.157 176.079 174.990 -0.112 0.000 1.485 396 C CA -0.816 58.135 59.018 -0.110 0.000 2.148 396 C CB 0.139 27.808 27.740 -0.118 0.000 2.019 396 C HN 0.753 nan 8.230 nan 0.000 0.576 397 Q N -0.437 119.163 119.800 -0.334 0.000 1.669 397 Q HA -0.272 4.068 4.340 -0.000 0.000 0.383 397 Q C -0.231 175.844 176.000 0.125 0.000 0.879 397 Q CA 2.135 57.587 55.803 -0.584 0.000 0.787 397 Q CB -1.064 27.471 28.738 -0.338 0.000 3.896 397 Q HN 0.915 nan 8.270 nan 0.000 0.687 398 D N -0.391 120.294 120.400 0.475 0.000 2.559 398 D HA 0.209 4.849 4.640 -0.000 0.000 0.234 398 D C 0.304 176.836 176.300 0.386 0.000 1.226 398 D CA -0.024 54.315 54.000 0.564 0.000 0.830 398 D CB -0.129 41.042 40.800 0.619 0.000 1.028 398 D HN 0.246 nan 8.370 nan 0.000 0.492 399 N N -0.310 118.463 118.700 0.121 0.000 2.205 399 N HA -0.142 4.598 4.740 -0.000 0.000 0.186 399 N C 1.778 176.741 175.510 -0.911 0.000 1.015 399 N CA 1.377 54.080 53.050 -0.578 0.000 0.862 399 N CB -0.409 37.859 38.487 -0.365 0.000 0.986 399 N HN 0.318 nan 8.380 nan 0.000 0.429 400 T N -2.863 111.488 114.554 -0.338 0.000 3.077 400 T HA -0.095 4.255 4.350 -0.000 0.000 0.269 400 T C 1.523 176.071 174.700 -0.253 0.000 1.146 400 T CA 0.672 62.596 62.100 -0.293 0.000 1.091 400 T CB -0.483 68.287 68.868 -0.163 0.000 0.892 400 T HN 0.197 nan 8.240 nan 0.000 0.533 401 Y N 1.071 121.224 120.300 -0.244 0.000 2.519 401 Y HA 0.224 4.774 4.550 -0.001 0.000 0.287 401 Y C 1.551 177.419 175.900 -0.053 0.000 1.128 401 Y CA 0.014 58.063 58.100 -0.084 0.000 1.282 401 Y CB -0.012 38.458 38.460 0.015 0.000 1.027 401 Y HN 0.559 nan 8.280 nan 0.000 0.551 402 F N -4.698 115.276 119.950 0.039 0.000 2.817 402 F HA 0.306 4.833 4.527 0.000 0.000 0.333 402 F C 1.012 176.796 175.800 -0.027 0.000 1.085 402 F CA -0.473 57.509 58.000 -0.030 0.000 1.170 402 F CB -0.987 37.949 39.000 -0.106 0.000 1.066 402 F HN -0.205 nan 8.300 nan 0.000 0.564 403 L N 1.069 122.140 121.223 -0.253 0.000 1.990 403 L HA -0.210 4.130 4.340 -0.000 0.000 0.213 403 L C 2.760 179.732 176.870 0.169 0.000 1.072 403 L CA 2.233 57.041 54.840 -0.053 0.000 0.755 403 L CB -0.677 41.267 42.059 -0.192 0.000 0.889 403 L HN 0.257 nan 8.230 nan 0.000 0.432 404 K N 0.126 120.569 120.400 0.071 0.000 2.002 404 K HA -0.194 4.126 4.320 -0.000 0.000 0.209 404 K C 1.678 178.335 176.600 0.095 0.000 1.048 404 K CA 1.969 58.302 56.287 0.077 0.000 0.930 404 K CB -0.005 32.510 32.500 0.025 0.000 0.714 404 K HN 0.210 nan 8.250 nan 0.000 0.438 405 D N -0.032 120.425 120.400 0.095 0.000 2.224 405 D HA -0.089 4.551 4.640 -0.000 0.000 0.205 405 D C 1.501 177.858 176.300 0.095 0.000 0.965 405 D CA 0.736 54.781 54.000 0.075 0.000 0.852 405 D CB -0.173 40.663 40.800 0.061 0.000 0.947 405 D HN 0.258 nan 8.370 nan 0.000 0.494 406 C N 0.362 119.777 119.300 0.191 0.000 2.626 406 C HA 0.174 4.633 4.460 -0.000 0.000 0.266 406 C C 0.721 175.811 174.990 0.166 0.000 1.317 406 C CA -0.404 58.731 59.018 0.196 0.000 1.716 406 C CB -0.830 27.115 27.740 0.343 0.000 1.819 406 C HN 0.343 nan 8.230 nan 0.000 0.578 407 K N -1.033 119.483 120.400 0.193 0.000 3.263 407 K HA -0.164 4.156 4.320 -0.000 0.000 0.277 407 K C -0.674 176.040 176.600 0.190 0.000 1.207 407 K CA 0.328 56.715 56.287 0.166 0.000 0.818 407 K CB -1.947 30.636 32.500 0.138 0.000 1.313 407 K HN 0.425 nan 8.250 nan 0.000 0.512 408 F N 1.160 121.189 119.950 0.132 0.000 2.410 408 F HA 0.391 4.918 4.527 -0.000 0.000 0.348 408 F C 1.492 177.365 175.800 0.121 0.000 1.106 408 F CA 0.217 58.293 58.000 0.127 0.000 1.163 408 F CB 1.379 40.438 39.000 0.100 0.000 1.129 408 F HN 0.099 nan 8.300 nan 0.000 0.516 409 G N 1.689 110.674 108.800 0.309 0.000 2.389 409 G HA2 0.393 4.353 3.960 -0.000 0.000 0.328 409 G HA3 0.393 4.353 3.960 -0.000 0.000 0.328 409 G C -0.765 174.275 174.900 0.234 0.000 1.133 409 G CA -0.599 44.650 45.100 0.249 0.000 0.891 409 G HN 0.561 nan 8.290 nan 0.000 0.485 410 S N -0.455 115.342 115.700 0.162 0.000 2.562 410 S HA 0.508 4.978 4.470 -0.000 0.000 0.281 410 S C 0.907 175.607 174.600 0.167 0.000 1.333 410 S CA 0.185 58.450 58.200 0.108 0.000 1.052 410 S CB 0.943 64.182 63.200 0.065 0.000 0.884 410 S HN 0.910 nan 8.310 nan 0.000 0.506 411 G N 1.123 110.015 108.800 0.153 0.000 2.705 411 G HA2 0.337 4.296 3.960 -0.000 0.000 0.299 411 G HA3 0.337 4.296 3.960 -0.000 0.000 0.299 411 G C -0.076 174.863 174.900 0.065 0.000 1.315 411 G CA -0.549 44.701 45.100 0.250 0.000 1.045 411 G HN 0.614 nan 8.290 nan 0.000 0.517 412 D N -0.352 120.094 120.400 0.076 0.000 2.289 412 D HA 0.053 4.693 4.640 -0.000 0.000 0.207 412 D C 1.620 177.979 176.300 0.098 0.000 0.966 412 D CA 0.496 54.550 54.000 0.091 0.000 0.868 412 D CB 0.011 40.866 40.800 0.092 0.000 0.943 412 D HN 0.396 nan 8.370 nan 0.000 0.514 413 G N -0.000 108.846 108.800 0.077 0.000 2.483 413 G HA2 0.375 4.335 3.960 -0.000 0.000 0.248 413 G HA3 0.375 4.335 3.960 -0.000 0.000 0.248 413 G C -0.761 174.190 174.900 0.086 0.000 1.248 413 G CA -0.197 45.014 45.100 0.185 0.000 0.838 413 G HN -0.077 nan 8.290 nan 0.000 0.566 414 F N -0.278 119.879 119.950 0.346 0.000 2.588 414 F HA 0.583 5.109 4.527 -0.000 0.000 0.314 414 F C -0.228 175.673 175.800 0.167 0.000 1.069 414 F CA -0.890 57.231 58.000 0.202 0.000 0.931 414 F CB 2.559 41.630 39.000 0.119 0.000 1.260 414 F HN 0.414 nan 8.300 nan 0.000 0.465 415 L N 2.994 124.319 121.223 0.172 0.000 2.385 415 L HA 0.581 4.921 4.340 -0.000 0.000 0.273 415 L C -1.273 175.524 176.870 -0.121 0.000 0.990 415 L CA -0.341 54.476 54.840 -0.037 0.000 0.821 415 L CB 1.465 43.352 42.059 -0.287 0.000 1.279 415 L HN 0.473 nan 8.230 nan 0.000 0.412 416 N N 3.500 122.084 118.700 -0.194 0.000 2.417 416 N HA 0.419 5.159 4.740 -0.000 0.000 0.300 416 N C -1.610 173.555 175.510 -0.576 0.000 1.102 416 N CA -0.242 52.652 53.050 -0.259 0.000 0.886 416 N CB 1.582 39.976 38.487 -0.155 0.000 1.203 416 N HN 0.428 nan 8.380 nan 0.000 0.496 417 Y N 0.886 120.849 120.300 -0.561 0.000 2.393 417 Y HA 0.425 4.975 4.550 -0.000 0.000 0.341 417 Y C -0.686 174.787 175.900 -0.712 0.000 0.988 417 Y CA -0.665 57.143 58.100 -0.487 0.000 1.078 417 Y CB 1.091 39.366 38.460 -0.309 0.000 1.203 417 Y HN 0.365 nan 8.280 nan 0.000 0.453 418 Y N 2.967 123.248 120.300 -0.033 0.000 2.391 418 Y HA 0.509 5.059 4.550 -0.000 0.000 0.341 418 Y C -0.974 174.745 175.900 -0.303 0.000 0.965 418 Y CA -1.108 56.926 58.100 -0.109 0.000 1.067 418 Y CB 1.822 40.235 38.460 -0.079 0.000 1.199 418 Y HN 0.457 nan 8.280 nan 0.000 0.450 419 L N 5.128 126.325 121.223 -0.043 0.000 2.335 419 L HA 0.561 4.901 4.340 -0.000 0.000 0.268 419 L C -1.429 175.509 176.870 0.115 0.000 1.037 419 L CA -0.686 54.105 54.840 -0.081 0.000 0.895 419 L CB -0.545 41.460 42.059 -0.090 0.000 1.266 419 L HN 0.326 nan 8.230 nan 0.000 0.439 420 F N 3.668 123.721 119.950 0.172 0.000 2.563 420 F HA 0.137 4.664 4.527 -0.001 0.000 0.363 420 F C 1.701 177.595 175.800 0.156 0.000 1.123 420 F CA 0.365 58.450 58.000 0.141 0.000 1.307 420 F CB -0.257 38.798 39.000 0.091 0.000 1.115 420 F HN 0.785 nan 8.300 nan 0.000 0.592 421 N N 2.003 120.912 118.700 0.347 0.000 2.740 421 N HA -0.291 4.449 4.740 -0.000 0.000 0.248 421 N C -1.608 174.071 175.510 0.282 0.000 1.062 421 N CA 0.202 53.403 53.050 0.252 0.000 0.704 421 N CB -1.005 37.638 38.487 0.260 0.000 0.968 421 N HN 0.621 nan 8.380 nan 0.000 0.547 422 Y N -0.068 120.290 120.300 0.097 0.000 2.314 422 Y HA 0.277 4.827 4.550 -0.001 0.000 0.317 422 Y C -0.943 174.961 175.900 0.006 0.000 1.234 422 Y CA -0.816 57.307 58.100 0.038 0.000 1.111 422 Y CB 0.846 39.323 38.460 0.027 0.000 1.283 422 Y HN 0.035 nan 8.280 nan 0.000 0.418 423 R N 2.963 123.379 120.500 -0.141 0.000 2.349 423 R HA 0.736 5.076 4.340 -0.000 0.000 0.299 423 R C -0.543 175.721 176.300 -0.060 0.000 1.027 423 R CA -0.573 55.483 56.100 -0.073 0.000 0.958 423 R CB 1.343 31.557 30.300 -0.143 0.000 1.047 423 R HN 0.648 nan 8.270 nan 0.000 0.468 424 T N -0.934 113.598 114.554 -0.037 0.000 2.896 424 T HA 0.505 4.854 4.350 -0.000 0.000 0.297 424 T C -0.258 174.374 174.700 -0.114 0.000 1.108 424 T CA -0.881 61.144 62.100 -0.124 0.000 1.004 424 T CB 0.917 69.778 68.868 -0.012 0.000 1.159 424 T HN 0.224 nan 8.240 nan 0.000 0.499 425 F N 1.550 121.523 119.950 0.039 0.000 2.490 425 F HA 0.451 4.979 4.527 0.002 0.000 0.336 425 F C -1.752 174.053 175.800 0.008 0.000 1.178 425 F CA -1.771 56.240 58.000 0.019 0.000 1.301 425 F CB -0.719 38.289 39.000 0.013 0.000 1.175 425 F HN 0.393 nan 8.300 nan 0.000 0.593 426 P HA 0.147 nan 4.420 nan 0.000 0.269 426 P C -0.714 176.634 177.300 0.081 0.000 1.217 426 P CA 0.151 63.314 63.100 0.105 0.000 0.783 426 P CB 0.448 32.196 31.700 0.080 0.000 0.898 427 M N 0.578 120.196 119.600 0.029 0.000 2.550 427 M HA 0.290 4.770 4.480 -0.000 0.000 0.292 427 M C -0.569 175.725 176.300 -0.011 0.000 1.221 427 M CA -0.761 54.540 55.300 0.001 0.000 0.873 427 M CB 2.274 34.843 32.600 -0.052 0.000 1.727 427 M HN 0.182 nan 8.290 nan 0.000 0.459 428 D N 0.554 120.951 120.400 -0.006 0.000 2.345 428 D HA 0.371 5.011 4.640 -0.000 0.000 0.247 428 D C 0.734 177.018 176.300 -0.028 0.000 1.108 428 D CA 0.777 54.776 54.000 -0.002 0.000 0.894 428 D CB 1.233 42.045 40.800 0.019 0.000 1.203 428 D HN 0.786 nan 8.370 nan 0.000 0.430 429 G N 0.772 109.565 108.800 -0.011 0.000 3.159 429 G HA2 0.387 4.347 3.960 -0.000 0.000 0.232 429 G HA3 0.387 4.347 3.960 -0.000 0.000 0.232 429 G C 1.010 175.910 174.900 -0.001 0.000 1.116 429 G CA 0.128 45.220 45.100 -0.013 0.000 0.767 429 G HN 0.819 nan 8.290 nan 0.000 0.547 430 G N 0.151 108.952 108.800 0.002 0.000 2.176 430 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.253 430 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.253 430 G C 0.297 175.200 174.900 0.004 0.000 0.979 430 G CA 0.506 45.602 45.100 -0.006 0.000 0.641 430 G HN 1.312 nan 8.290 nan 0.000 0.530 431 I N -2.691 117.900 120.570 0.034 0.000 2.969 431 I HA 0.723 4.893 4.170 -0.000 0.000 0.307 431 I C -0.570 175.578 176.117 0.051 0.000 1.149 431 I CA -1.421 59.914 61.300 0.058 0.000 1.008 431 I CB 1.929 40.007 38.000 0.131 0.000 1.232 431 I HN -0.041 nan 8.210 nan 0.000 0.435 432 D N 3.145 123.574 120.400 0.048 0.000 2.425 432 D HA 0.057 4.697 4.640 -0.000 0.000 0.247 432 D C 0.992 177.313 176.300 0.035 0.000 1.147 432 D CA 0.202 54.223 54.000 0.035 0.000 0.879 432 D CB 1.270 42.089 40.800 0.031 0.000 1.179 432 D HN 0.618 nan 8.370 nan 0.000 0.456 433 K N 2.203 122.617 120.400 0.024 0.000 2.218 433 K HA -0.194 4.126 4.320 -0.000 0.000 0.205 433 K C 1.035 177.638 176.600 0.006 0.000 1.046 433 K CA 1.350 57.647 56.287 0.015 0.000 0.933 433 K CB 0.209 32.717 32.500 0.013 0.000 0.728 433 K HN 0.442 nan 8.250 nan 0.000 0.454 434 K N -1.661 118.744 120.400 0.010 0.000 2.367 434 K HA 0.006 4.326 4.320 -0.000 0.000 0.198 434 K C 1.937 178.542 176.600 0.009 0.000 1.132 434 K CA 0.988 57.277 56.287 0.003 0.000 0.941 434 K CB 0.498 33.001 32.500 0.006 0.000 1.052 434 K HN 0.146 nan 8.250 nan 0.000 0.507 435 T N -0.572 113.996 114.554 0.024 0.000 3.043 435 T HA 0.010 4.359 4.350 -0.000 0.000 0.263 435 T C 0.668 175.406 174.700 0.065 0.000 1.094 435 T CA 0.281 62.404 62.100 0.038 0.000 1.127 435 T CB 0.000 68.893 68.868 0.040 0.000 0.905 435 T HN -0.039 nan 8.240 nan 0.000 0.490 436 K N 0.387 120.830 120.400 0.071 0.000 3.274 436 K HA -0.116 4.204 4.320 -0.000 0.000 0.300 436 K C -0.453 176.276 176.600 0.214 0.000 1.230 436 K CA 0.886 57.262 56.287 0.148 0.000 0.884 436 K CB -1.950 30.617 32.500 0.112 0.000 1.242 436 K HN 0.576 nan 8.250 nan 0.000 0.467 437 E N 0.351 120.626 120.200 0.126 0.000 2.283 437 E HA 0.315 4.665 4.350 -0.000 0.000 0.271 437 E C 0.360 177.001 176.600 0.068 0.000 1.031 437 E CA -0.859 55.601 56.400 0.100 0.000 0.868 437 E CB 1.288 31.029 29.700 0.069 0.000 1.094 437 E HN -0.102 nan 8.360 nan 0.000 0.401 438 V N 1.911 121.851 119.914 0.044 0.000 2.694 438 V HA -0.040 4.080 4.120 -0.000 0.000 0.306 438 V C 0.203 176.292 176.094 -0.007 0.000 1.054 438 V CA 0.163 62.466 62.300 0.006 0.000 1.161 438 V CB 0.789 32.602 31.823 -0.017 0.000 0.916 438 V HN 0.318 nan 8.190 nan 0.000 0.490 439 V N 6.106 126.006 119.914 -0.023 0.000 2.311 439 V HA 0.251 4.371 4.120 -0.000 0.000 0.275 439 V C 0.406 176.453 176.094 -0.079 0.000 1.022 439 V CA -0.703 61.576 62.300 -0.035 0.000 0.830 439 V CB 1.026 32.837 31.823 -0.020 0.000 1.012 439 V HN 0.944 nan 8.190 nan 0.000 0.452 440 E N 3.228 123.371 120.200 -0.096 0.000 2.459 440 E HA -0.007 4.342 4.350 -0.000 0.000 0.264 440 E C 0.022 176.462 176.600 -0.267 0.000 1.055 440 E CA 0.059 56.364 56.400 -0.159 0.000 0.957 440 E CB 0.188 29.814 29.700 -0.125 0.000 0.952 440 E HN 0.685 nan 8.360 nan 0.000 0.448 441 D N 1.919 122.032 120.400 -0.479 0.000 2.730 441 D HA -0.184 4.456 4.640 -0.000 0.000 0.227 441 D C -0.643 175.176 176.300 -0.802 0.000 1.196 441 D CA 1.177 54.502 54.000 -1.125 0.000 0.620 441 D CB -0.696 39.585 40.800 -0.864 0.000 1.012 441 D HN 0.260 nan 8.370 nan 0.000 0.411 442 Q N -0.399 119.211 119.800 -0.316 0.000 2.353 442 Q HA 0.393 4.733 4.340 -0.000 0.000 0.268 442 Q C 0.014 176.155 176.000 0.234 0.000 1.045 442 Q CA -0.396 55.413 55.803 0.010 0.000 0.811 442 Q CB 1.967 30.699 28.738 -0.010 0.000 1.305 442 Q HN -0.024 nan 8.270 nan 0.000 0.447 443 T N 1.569 116.311 114.554 0.312 0.000 2.794 443 T HA 0.208 4.558 4.350 -0.000 0.000 0.296 443 T C 0.303 175.133 174.700 0.217 0.000 0.949 443 T CA 0.185 62.487 62.100 0.338 0.000 1.101 443 T CB 0.572 69.605 68.868 0.275 0.000 0.905 443 T HN 0.474 nan 8.240 nan 0.000 0.516 444 S N 2.229 118.044 115.700 0.193 0.000 2.610 444 S HA 0.466 4.935 4.470 -0.000 0.000 0.273 444 S C 1.654 176.307 174.600 0.089 0.000 1.274 444 S CA -0.430 57.812 58.200 0.070 0.000 1.023 444 S CB 0.923 64.104 63.200 -0.032 0.000 0.962 444 S HN 0.824 nan 8.310 nan 0.000 0.523 445 G N 2.727 111.536 108.800 0.016 0.000 2.598 445 G HA2 0.094 4.054 3.960 -0.000 0.000 0.215 445 G HA3 0.094 4.054 3.960 -0.000 0.000 0.215 445 G C 0.440 175.298 174.900 -0.070 0.000 1.131 445 G CA 0.110 45.220 45.100 0.017 0.000 0.785 445 G HN 0.643 nan 8.290 nan 0.000 0.539 446 I N 1.925 122.372 120.570 -0.205 0.000 2.337 446 I HA 0.268 4.438 4.170 -0.000 0.000 0.291 446 I C 1.204 177.084 176.117 -0.394 0.000 1.046 446 I CA -0.130 60.960 61.300 -0.349 0.000 1.324 446 I CB 0.786 38.448 38.000 -0.564 0.000 1.409 446 I HN 0.027 nan 8.210 nan 0.000 0.494 447 G N 6.027 114.658 108.800 -0.282 0.000 3.377 447 G HA2 0.350 4.310 3.960 -0.000 0.000 0.257 447 G HA3 0.350 4.310 3.960 -0.000 0.000 0.257 447 G C 0.188 175.109 174.900 0.034 0.000 1.038 447 G CA 0.062 44.951 45.100 -0.351 0.000 0.809 447 G HN 0.467 nan 8.290 nan 0.000 0.526 448 V N -1.724 118.226 119.914 0.060 0.000 2.667 448 V HA 0.842 4.962 4.120 -0.000 0.000 0.308 448 V C -0.660 175.550 176.094 0.194 0.000 1.048 448 V CA -1.184 61.288 62.300 0.286 0.000 0.928 448 V CB 1.997 33.968 31.823 0.246 0.000 1.004 448 V HN -0.139 nan 8.190 nan 0.000 0.444 449 V N 5.162 125.172 119.914 0.161 0.000 2.540 449 V HA 0.551 4.671 4.120 -0.000 0.000 0.302 449 V C -0.284 175.896 176.094 0.143 0.000 1.035 449 V CA -0.414 61.936 62.300 0.082 0.000 0.873 449 V CB 1.466 33.258 31.823 -0.052 0.000 0.992 449 V HN 0.841 nan 8.190 nan 0.000 0.428 450 L N 5.439 126.734 121.223 0.121 0.000 2.329 450 L HA 0.618 4.958 4.340 -0.000 0.000 0.279 450 L C 0.029 176.885 176.870 -0.023 0.000 1.014 450 L CA -0.684 54.171 54.840 0.025 0.000 0.814 450 L CB 1.520 43.586 42.059 0.012 0.000 1.257 450 L HN 0.581 nan 8.230 nan 0.000 0.424 451 L N 0.000 121.124 121.223 -0.165 0.000 2.949 451 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 451 L CA 0.000 54.702 54.840 -0.230 0.000 0.813 451 L CB 0.000 41.801 42.059 -0.431 0.000 0.961 451 L HN 0.000 nan 8.230 nan 0.000 0.502