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 2hu0_1_B DATA FIRST_RESID 83 DATA SEQUENCE VKLAGNSSLc PINGWAVYSK DNSIRIGSKG DVFVIREPFI ScSHLEcRTF DATA SEQUENCE FLTQGALLND KHSNGTVKDR SPHRTLMSCP VGEAPSYNSR FESVAWSASA DATA SEQUENCE cHDGTSWLTI GISGPDNGAV AVLKYNGIIT DTIKSWRNNI LRTQESEcAc DATA SEQUENCE VNGScFTVMT DGPSNGQASY KIFKMEKGKV VKSVELDAPN YHYEEcScYP DATA SEQUENCE NAGEITcVcR DNWHGSNRPW VSFNXQNLEY QIGYIcSGVF GDNPRPNDGT DATA SEQUENCE GXScXXGPVS SNGAYGVKGF SFKYGNGVWI GRTKSTNSRS GFEMIWDPNG DATA SEQUENCE WTETDSSFSV XKQDIVAITD WSGYSGSFVL TGLDcIRPcF WVELIRGRPK DATA SEQUENCE EXSTIWTSGS SISFcGVNSD TVGWSWPDGA ELPFTI 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 83 V HA 0.000 nan 4.120 nan 0.000 0.244 83 V C 0.000 176.047 176.094 -0.079 0.000 1.182 83 V CA 0.000 62.264 62.300 -0.061 0.000 1.235 83 V CB 0.000 31.803 31.823 -0.033 0.000 1.184 84 K N 2.832 123.205 120.400 -0.044 0.000 2.469 84 K HA 0.313 4.633 4.320 0.000 0.000 0.274 84 K C -0.280 176.315 176.600 -0.008 0.000 0.983 84 K CA -0.264 56.006 56.287 -0.028 0.000 0.974 84 K CB 0.434 32.930 32.500 -0.006 0.000 0.913 84 K HN 0.455 nan 8.250 nan 0.000 0.493 85 L N 2.757 123.986 121.223 0.011 0.000 2.361 85 L HA 0.196 4.536 4.340 0.000 0.000 0.278 85 L C -0.339 176.563 176.870 0.052 0.000 1.113 85 L CA 0.484 55.347 54.840 0.039 0.000 0.849 85 L CB 0.286 42.384 42.059 0.065 0.000 1.155 85 L HN 0.735 nan 8.230 nan 0.000 0.452 86 A N 3.404 126.252 122.820 0.047 0.000 2.327 86 A HA 0.627 4.947 4.320 0.000 0.000 0.283 86 A C 0.794 178.413 177.584 0.059 0.000 1.127 86 A CA 0.080 52.147 52.037 0.050 0.000 0.810 86 A CB 0.635 19.656 19.000 0.036 0.000 1.066 86 A HN 0.881 nan 8.150 nan 0.000 0.492 87 G N 0.461 109.300 108.800 0.066 0.000 4.044 87 G HA2 0.114 4.074 3.960 0.000 0.000 0.297 87 G HA3 0.114 4.074 3.960 0.000 0.000 0.297 87 G C 0.511 175.435 174.900 0.040 0.000 1.101 87 G CA 0.276 45.415 45.100 0.064 0.000 0.884 87 G HN 0.938 nan 8.290 nan 0.000 0.538 88 N N -0.150 118.569 118.700 0.032 0.000 2.457 88 N HA -0.039 4.701 4.740 0.000 0.000 0.180 88 N C 1.309 176.825 175.510 0.009 0.000 1.050 88 N CA 0.373 53.434 53.050 0.018 0.000 0.906 88 N CB 0.102 38.600 38.487 0.019 0.000 0.968 88 N HN 0.246 nan 8.380 nan 0.000 0.445 89 S N -0.279 115.428 115.700 0.011 0.000 2.669 89 S HA 0.400 4.870 4.470 0.000 0.000 0.270 89 S C 0.076 174.672 174.600 -0.006 0.000 1.225 89 S CA -0.905 57.296 58.200 0.002 0.000 0.991 89 S CB 1.616 64.818 63.200 0.002 0.000 0.987 89 S HN 0.102 nan 8.310 nan 0.000 0.552 90 S N 0.078 115.768 115.700 -0.017 0.000 2.730 90 S HA 0.459 4.929 4.470 0.000 0.000 0.284 90 S C 0.074 174.645 174.600 -0.049 0.000 1.153 90 S CA -0.865 57.314 58.200 -0.035 0.000 0.995 90 S CB 0.197 63.374 63.200 -0.038 0.000 1.058 90 S HN 0.614 nan 8.310 nan 0.000 0.552 91 L N 1.456 122.616 121.223 -0.105 0.000 2.490 91 L HA 0.097 4.437 4.340 0.000 0.000 0.274 91 L C 0.037 176.890 176.870 -0.029 0.000 1.201 91 L CA -0.488 54.266 54.840 -0.144 0.000 0.869 91 L CB -0.084 41.719 42.059 -0.425 0.000 1.123 91 L HN 0.690 nan 8.230 nan 0.000 0.484 92 c N 4.506 123.084 118.600 -0.036 0.000 2.679 92 c HA 0.171 4.741 4.570 0.000 0.000 0.417 92 c C -1.513 172.613 174.090 0.060 0.000 1.302 92 c CA -0.988 55.327 56.329 -0.023 0.000 1.973 92 c CB -0.451 41.997 42.510 -0.104 0.000 2.715 92 c HN 0.537 nan 8.230 nan 0.000 0.628 93 P HA 0.552 nan 4.420 nan 0.000 0.278 93 P C -0.790 176.348 177.300 -0.271 0.000 1.238 93 P CA 0.182 63.226 63.100 -0.092 0.000 0.794 93 P CB 0.730 32.380 31.700 -0.084 0.000 0.955 94 I N -1.735 118.561 120.570 -0.456 0.000 3.195 94 I HA 0.489 4.660 4.170 0.000 0.000 0.313 94 I C -0.069 175.765 176.117 -0.473 0.000 1.237 94 I CA -0.967 60.022 61.300 -0.519 0.000 0.963 94 I CB 2.106 39.613 38.000 -0.822 0.000 1.278 94 I HN 0.028 nan 8.210 nan 0.000 0.460 95 N N 0.638 119.083 118.700 -0.424 0.000 2.360 95 N HA 0.372 5.113 4.740 0.000 0.000 0.211 95 N C 0.245 175.631 175.510 -0.207 0.000 1.147 95 N CA 0.586 53.496 53.050 -0.233 0.000 0.866 95 N CB 2.024 40.416 38.487 -0.159 0.000 1.206 95 N HN 0.934 nan 8.380 nan 0.000 0.478 96 G N -0.334 108.150 108.800 -0.527 0.000 2.634 96 G HA2 0.483 4.443 3.960 0.000 0.000 0.309 96 G HA3 0.483 4.443 3.960 0.000 0.000 0.309 96 G C -2.208 172.154 174.900 -0.897 0.000 1.299 96 G CA -0.736 44.053 45.100 -0.518 0.000 0.798 96 G HN 0.054 nan 8.290 nan 0.000 0.490 97 W N 0.372 121.644 121.300 -0.046 0.000 2.619 97 W HA 0.709 5.369 4.660 0.000 0.000 0.327 97 W C 0.180 176.819 176.519 0.201 0.000 1.027 97 W CA -0.733 56.639 57.345 0.044 0.000 1.233 97 W CB 2.032 31.564 29.460 0.119 0.000 1.370 97 W HN 0.738 nan 8.180 nan 0.000 0.453 98 A N 2.823 125.818 122.820 0.292 0.000 2.309 98 A HA 0.675 4.995 4.320 0.000 0.000 0.298 98 A C -0.034 177.649 177.584 0.165 0.000 1.165 98 A CA -0.740 51.432 52.037 0.225 0.000 0.821 98 A CB 0.261 19.310 19.000 0.083 0.000 1.102 98 A HN 0.665 nan 8.150 nan 0.000 0.500 99 V N 1.332 121.217 119.914 -0.049 0.000 2.673 99 V HA 0.002 4.122 4.120 0.000 0.000 0.303 99 V C 0.708 176.601 176.094 -0.336 0.000 1.046 99 V CA 0.471 62.358 62.300 -0.689 0.000 1.126 99 V CB -0.551 30.792 31.823 -0.799 0.000 0.934 99 V HN 0.936 nan 8.190 nan 0.000 0.487 100 Y N 2.958 122.917 120.300 -0.567 0.000 2.609 100 Y HA 0.344 4.894 4.550 0.000 0.000 0.281 100 Y C 1.200 176.944 175.900 -0.260 0.000 1.132 100 Y CA 0.560 58.495 58.100 -0.276 0.000 1.264 100 Y CB 0.670 39.049 38.460 -0.135 0.000 1.325 100 Y HN 0.922 nan 8.280 nan 0.000 0.514 101 S N -0.065 115.431 115.700 -0.341 0.000 2.565 101 S HA 0.530 5.000 4.470 0.000 0.000 0.269 101 S C -1.501 172.935 174.600 -0.273 0.000 1.153 101 S CA -1.020 56.984 58.200 -0.327 0.000 0.835 101 S CB 2.666 65.685 63.200 -0.302 0.000 1.122 101 S HN 0.171 nan 8.310 nan 0.000 0.462 102 K N 0.652 120.940 120.400 -0.187 0.000 2.588 102 K HA 0.346 4.666 4.320 0.000 0.000 0.250 102 K C -0.858 175.697 176.600 -0.075 0.000 0.972 102 K CA -0.433 55.790 56.287 -0.106 0.000 0.821 102 K CB 1.330 33.791 32.500 -0.065 0.000 1.249 102 K HN 0.760 nan 8.250 nan 0.000 0.442 103 D N 2.799 123.161 120.400 -0.062 0.000 2.366 103 D HA -0.046 4.594 4.640 0.000 0.000 0.205 103 D C -0.166 176.107 176.300 -0.046 0.000 1.022 103 D CA 0.279 54.232 54.000 -0.078 0.000 0.868 103 D CB -0.276 40.454 40.800 -0.117 0.000 0.953 103 D HN 0.808 nan 8.370 nan 0.000 0.514 104 N N -0.198 118.499 118.700 -0.006 0.000 2.693 104 N HA -0.282 4.458 4.740 0.000 0.000 0.249 104 N C 0.943 176.458 175.510 0.009 0.000 1.119 104 N CA 0.615 53.679 53.050 0.023 0.000 0.717 104 N CB -1.111 37.391 38.487 0.025 0.000 1.071 104 N HN 0.395 nan 8.380 nan 0.000 0.555 105 S N 0.034 115.719 115.700 -0.024 0.000 2.365 105 S HA -0.204 4.266 4.470 0.000 0.000 0.225 105 S C 1.614 176.214 174.600 -0.000 0.000 1.039 105 S CA 1.397 59.566 58.200 -0.051 0.000 1.033 105 S CB -0.317 62.817 63.200 -0.110 0.000 0.887 105 S HN 0.461 nan 8.310 nan 0.000 0.447 106 I N 1.600 122.200 120.570 0.050 0.000 2.208 106 I HA -0.191 3.979 4.170 0.000 0.000 0.245 106 I C 3.153 179.416 176.117 0.245 0.000 1.097 106 I CA 1.587 62.963 61.300 0.127 0.000 1.363 106 I CB -0.420 37.666 38.000 0.143 0.000 1.051 106 I HN 0.257 nan 8.210 nan 0.000 0.413 107 R N 0.719 121.324 120.500 0.174 0.000 2.081 107 R HA -0.099 4.241 4.340 0.000 0.000 0.235 107 R C 2.337 178.674 176.300 0.062 0.000 1.131 107 R CA 1.418 57.611 56.100 0.154 0.000 0.960 107 R CB -0.250 30.111 30.300 0.103 0.000 0.856 107 R HN 0.356 nan 8.270 nan 0.000 0.436 108 I N -0.527 120.060 120.570 0.028 0.000 2.233 108 I HA -0.123 4.047 4.170 0.000 0.000 0.243 108 I C 2.428 178.516 176.117 -0.048 0.000 1.093 108 I CA 1.310 62.596 61.300 -0.023 0.000 1.380 108 I CB -0.627 37.350 38.000 -0.037 0.000 1.067 108 I HN 0.295 nan 8.210 nan 0.000 0.413 109 G N -0.084 108.703 108.800 -0.023 0.000 2.501 109 G HA2 -0.279 3.681 3.960 0.000 0.000 0.220 109 G HA3 -0.279 3.681 3.960 0.000 0.000 0.220 109 G C 1.709 176.564 174.900 -0.075 0.000 1.114 109 G CA 1.017 46.090 45.100 -0.046 0.000 0.757 109 G HN 0.397 nan 8.290 nan 0.000 0.559 110 S N -0.181 115.429 115.700 -0.149 0.000 2.419 110 S HA -0.122 4.349 4.470 0.000 0.000 0.235 110 S C 2.042 176.414 174.600 -0.380 0.000 1.019 110 S CA 2.189 60.030 58.200 -0.598 0.000 0.982 110 S CB -0.146 62.636 63.200 -0.697 0.000 0.789 110 S HN 0.649 nan 8.310 nan 0.000 0.490 111 K N -0.954 119.319 120.400 -0.211 0.000 2.485 111 K HA 0.278 4.598 4.320 0.000 0.000 0.200 111 K C 1.033 177.571 176.600 -0.104 0.000 1.352 111 K CA 0.486 56.685 56.287 -0.148 0.000 0.953 111 K CB -0.214 32.216 32.500 -0.117 0.000 1.387 111 K HN 0.260 nan 8.250 nan 0.000 0.512 112 G N 1.045 109.788 108.800 -0.094 0.000 2.606 112 G HA2 0.094 4.054 3.960 0.000 0.000 0.252 112 G HA3 0.094 4.054 3.960 0.000 0.000 0.252 112 G C -0.895 173.935 174.900 -0.117 0.000 1.206 112 G CA -0.369 44.684 45.100 -0.079 0.000 0.861 112 G HN 0.289 nan 8.290 nan 0.000 0.561 113 D N 0.534 120.846 120.400 -0.146 0.000 2.468 113 D HA 0.312 4.952 4.640 0.000 0.000 0.218 113 D C -0.116 175.945 176.300 -0.399 0.000 1.155 113 D CA 0.142 53.988 54.000 -0.257 0.000 0.924 113 D CB 1.262 41.889 40.800 -0.288 0.000 1.029 113 D HN -0.006 nan 8.370 nan 0.000 0.515 114 V N 2.438 122.173 119.914 -0.299 0.000 2.628 114 V HA 0.351 4.471 4.120 0.000 0.000 0.306 114 V C 0.357 176.333 176.094 -0.198 0.000 1.045 114 V CA -0.971 61.148 62.300 -0.302 0.000 0.905 114 V CB 1.575 33.287 31.823 -0.186 0.000 0.997 114 V HN 0.321 nan 8.190 nan 0.000 0.436 115 F N 2.473 122.319 119.950 -0.172 0.000 2.572 115 F HA 0.182 4.710 4.527 0.000 0.000 0.370 115 F C 0.662 176.396 175.800 -0.109 0.000 1.103 115 F CA -0.046 57.889 58.000 -0.108 0.000 1.286 115 F CB 1.128 40.104 39.000 -0.040 0.000 1.105 115 F HN 0.371 nan 8.300 nan 0.000 0.583 116 V N 7.436 127.451 119.914 0.168 0.000 2.455 116 V HA 0.406 4.526 4.120 0.000 0.000 0.273 116 V C -0.192 175.958 176.094 0.092 0.000 1.045 116 V CA -0.261 62.083 62.300 0.073 0.000 0.976 116 V CB -0.099 31.762 31.823 0.063 0.000 0.993 116 V HN 0.627 nan 8.190 nan 0.000 0.475 117 I N 5.094 125.700 120.570 0.061 0.000 3.264 117 I HA 0.866 5.036 4.170 0.000 0.000 0.309 117 I C -0.514 175.641 176.117 0.064 0.000 1.099 117 I CA -1.239 60.102 61.300 0.069 0.000 0.989 117 I CB 2.265 40.258 38.000 -0.012 0.000 1.250 117 I HN 0.432 nan 8.210 nan 0.000 0.478 118 R N 1.205 121.749 120.500 0.074 0.000 2.710 118 R HA 0.259 4.599 4.340 0.000 0.000 0.270 118 R C -1.241 175.104 176.300 0.075 0.000 1.021 118 R CA -0.391 55.732 56.100 0.039 0.000 0.889 118 R CB 1.540 31.850 30.300 0.017 0.000 1.243 118 R HN 0.952 nan 8.270 nan 0.000 0.464 119 E N 0.308 120.555 120.200 0.078 0.000 2.197 119 E HA -0.137 4.213 4.350 0.000 0.000 0.184 119 E C -2.009 174.607 176.600 0.026 0.000 1.439 119 E CA 0.137 56.656 56.400 0.199 0.000 0.688 119 E CB -1.057 28.862 29.700 0.366 0.000 1.090 119 E HN 0.214 nan 8.360 nan 0.000 0.341 120 P HA 0.062 nan 4.420 nan 0.000 0.237 120 P C -0.184 176.600 177.300 -0.859 0.000 1.788 120 P CA -0.228 62.668 63.100 -0.341 0.000 1.061 120 P CB -0.973 30.578 31.700 -0.249 0.000 1.967 121 F N 0.973 120.368 119.950 -0.925 0.000 2.410 121 F HA 0.444 4.971 4.527 0.000 0.000 0.334 121 F C 0.197 175.631 175.800 -0.610 0.000 1.134 121 F CA -1.203 56.003 58.000 -1.324 0.000 1.227 121 F CB 0.182 38.928 39.000 -0.423 0.000 1.194 121 F HN -0.057 nan 8.300 nan 0.000 0.571 122 I N 2.243 122.551 120.570 -0.438 0.000 2.428 122 I HA 0.407 4.577 4.170 0.000 0.000 0.296 122 I C -0.049 176.091 176.117 0.039 0.000 0.985 122 I CA -0.498 60.608 61.300 -0.323 0.000 1.260 122 I CB 1.709 39.178 38.000 -0.886 0.000 1.389 122 I HN 0.807 nan 8.210 nan 0.000 0.484 123 S N 4.641 120.481 115.700 0.233 0.000 2.541 123 S HA 0.629 5.099 4.470 0.000 0.000 0.271 123 S C -1.146 173.826 174.600 0.620 0.000 1.133 123 S CA -0.474 58.030 58.200 0.507 0.000 0.876 123 S CB 1.311 64.887 63.200 0.627 0.000 1.105 123 S HN 0.691 nan 8.310 nan 0.000 0.470 124 c N 2.507 121.429 118.600 0.536 0.000 2.719 124 c HA 0.939 5.509 4.570 0.000 0.000 0.327 124 c C 0.942 175.070 174.090 0.064 0.000 1.238 124 c CA -0.515 56.037 56.329 0.373 0.000 1.727 124 c CB 1.351 44.037 42.510 0.292 0.000 2.256 124 c HN 1.034 nan 8.230 nan 0.000 0.489 125 S N 0.305 115.884 115.700 -0.202 0.000 2.618 125 S HA 0.356 4.826 4.470 0.000 0.000 0.284 125 S C 0.760 175.243 174.600 -0.195 0.000 1.102 125 S CA -0.115 57.721 58.200 -0.605 0.000 0.984 125 S CB 0.015 62.437 63.200 -1.296 0.000 1.280 125 S HN 0.926 nan 8.310 nan 0.000 0.525 126 H N 0.024 118.882 119.070 -0.353 0.000 2.539 126 H HA 0.417 4.973 4.556 0.000 0.000 0.267 126 H C 0.960 176.225 175.328 -0.104 0.000 0.982 126 H CA 0.239 56.203 56.048 -0.139 0.000 1.146 126 H CB -0.423 29.294 29.762 -0.075 0.000 1.382 126 H HN 0.475 nan 8.280 nan 0.000 0.577 127 L N -0.192 120.733 121.223 -0.496 0.000 2.885 127 L HA 0.251 4.592 4.340 0.000 0.000 0.251 127 L C 0.075 176.850 176.870 -0.158 0.000 1.071 127 L CA 0.113 54.725 54.840 -0.380 0.000 0.956 127 L CB 0.699 42.443 42.059 -0.524 0.000 1.483 127 L HN 0.213 nan 8.230 nan 0.000 0.525 128 E N -1.146 118.995 120.200 -0.099 0.000 2.430 128 E HA 0.464 4.814 4.350 0.000 0.000 0.279 128 E C -1.633 175.038 176.600 0.119 0.000 1.003 128 E CA -0.871 55.540 56.400 0.019 0.000 0.801 128 E CB 2.034 31.748 29.700 0.024 0.000 1.313 128 E HN -0.139 nan 8.360 nan 0.000 0.459 129 c N 1.000 119.688 118.600 0.147 0.000 2.379 129 c HA 0.655 5.225 4.570 0.000 0.000 0.323 129 c C -0.303 173.844 174.090 0.095 0.000 1.262 129 c CA -0.526 55.918 56.329 0.192 0.000 1.581 129 c CB 0.306 42.950 42.510 0.224 0.000 2.221 129 c HN 0.610 nan 8.230 nan 0.000 0.497 130 R N 1.113 121.659 120.500 0.078 0.000 2.902 130 R HA 0.719 5.059 4.340 0.000 0.000 0.258 130 R C -0.834 175.307 176.300 -0.265 0.000 1.071 130 R CA -0.570 55.419 56.100 -0.186 0.000 1.024 130 R CB 1.227 31.245 30.300 -0.470 0.000 1.184 130 R HN 0.566 nan 8.270 nan 0.000 0.492 131 T N 2.011 116.349 114.554 -0.359 0.000 2.756 131 T HA 0.425 4.775 4.350 0.000 0.000 0.290 131 T C -0.864 173.575 174.700 -0.435 0.000 0.985 131 T CA -0.336 61.569 62.100 -0.324 0.000 0.955 131 T CB 0.156 68.884 68.868 -0.234 0.000 0.930 131 T HN 0.169 nan 8.240 nan 0.000 0.451 132 F N 4.234 123.788 119.950 -0.660 0.000 2.397 132 F HA 0.735 5.262 4.527 0.000 0.000 0.331 132 F C 0.140 175.558 175.800 -0.636 0.000 1.090 132 F CA -1.175 56.305 58.000 -0.868 0.000 1.065 132 F CB 0.820 38.989 39.000 -1.385 0.000 1.184 132 F HN 0.564 nan 8.300 nan 0.000 0.499 133 F N -0.492 119.231 119.950 -0.379 0.000 2.789 133 F HA 0.790 5.317 4.527 0.000 0.000 0.319 133 F C -2.040 173.671 175.800 -0.148 0.000 1.168 133 F CA -1.516 56.332 58.000 -0.253 0.000 0.934 133 F CB 1.388 40.257 39.000 -0.218 0.000 1.375 133 F HN 0.130 nan 8.300 nan 0.000 0.480 134 L N 1.438 122.724 121.223 0.105 0.000 2.346 134 L HA 0.780 5.120 4.340 0.000 0.000 0.276 134 L C -0.719 176.193 176.870 0.070 0.000 1.006 134 L CA -0.659 54.188 54.840 0.011 0.000 0.817 134 L CB 2.508 44.615 42.059 0.081 0.000 1.272 134 L HN 0.980 nan 8.230 nan 0.000 0.421 135 T N -2.057 112.474 114.554 -0.038 0.000 2.906 135 T HA 0.296 4.646 4.350 0.000 0.000 0.295 135 T C 0.043 174.723 174.700 -0.034 0.000 1.075 135 T CA -0.808 61.256 62.100 -0.060 0.000 1.005 135 T CB 2.306 70.965 68.868 -0.348 0.000 1.136 135 T HN 0.393 nan 8.240 nan 0.000 0.498 136 Q N 0.233 120.043 119.800 0.016 0.000 2.320 136 Q HA 0.215 4.555 4.340 0.000 0.000 0.201 136 Q C 1.399 177.433 176.000 0.058 0.000 0.910 136 Q CA 0.819 56.670 55.803 0.080 0.000 0.946 136 Q CB 0.252 29.057 28.738 0.111 0.000 1.062 136 Q HN 1.304 nan 8.270 nan 0.000 0.503 137 G N 0.669 109.446 108.800 -0.038 0.000 2.160 137 G HA2 -0.224 3.736 3.960 0.000 0.000 0.244 137 G HA3 -0.224 3.736 3.960 0.000 0.000 0.244 137 G C 0.023 174.956 174.900 0.054 0.000 1.022 137 G CA 0.351 45.437 45.100 -0.024 0.000 0.741 137 G HN 0.551 nan 8.290 nan 0.000 0.508 138 A N -0.765 122.131 122.820 0.128 0.000 2.515 138 A HA 0.902 5.222 4.320 0.000 0.000 0.296 138 A C -0.187 177.520 177.584 0.206 0.000 1.094 138 A CA -0.769 51.361 52.037 0.156 0.000 0.718 138 A CB 1.406 20.496 19.000 0.150 0.000 1.307 138 A HN 0.746 nan 8.150 nan 0.000 0.408 139 L N 1.304 122.597 121.223 0.117 0.000 2.352 139 L HA 0.469 4.809 4.340 0.000 0.000 0.269 139 L C -0.123 176.720 176.870 -0.045 0.000 1.034 139 L CA -0.786 54.072 54.840 0.030 0.000 0.806 139 L CB 1.219 43.241 42.059 -0.061 0.000 1.244 139 L HN 0.634 nan 8.230 nan 0.000 0.447 140 L N 2.029 123.181 121.223 -0.117 0.000 2.499 140 L HA -0.016 4.324 4.340 0.000 0.000 0.281 140 L C 1.071 177.844 176.870 -0.162 0.000 1.234 140 L CA 0.238 54.934 54.840 -0.239 0.000 0.839 140 L CB -0.085 41.846 42.059 -0.213 0.000 1.104 140 L HN 0.769 nan 8.230 nan 0.000 0.500 141 N N 0.548 119.132 118.700 -0.194 0.000 2.741 141 N HA -0.210 4.530 4.740 0.000 0.000 0.251 141 N C -0.589 174.893 175.510 -0.046 0.000 1.112 141 N CA 1.214 54.225 53.050 -0.066 0.000 0.750 141 N CB -0.794 37.661 38.487 -0.052 0.000 1.119 141 N HN 0.802 nan 8.380 nan 0.000 0.561 142 D N -0.500 119.873 120.400 -0.044 0.000 2.340 142 D HA 0.307 4.947 4.640 0.000 0.000 0.240 142 D C 1.336 177.633 176.300 -0.006 0.000 1.001 142 D CA -0.479 53.520 54.000 -0.001 0.000 0.888 142 D CB 0.946 41.774 40.800 0.047 0.000 1.310 142 D HN 0.156 nan 8.370 nan 0.000 0.474 143 K N 1.635 122.000 120.400 -0.058 0.000 2.211 143 K HA -0.204 4.116 4.320 0.000 0.000 0.204 143 K C 0.855 177.354 176.600 -0.169 0.000 1.047 143 K CA 1.195 57.407 56.287 -0.126 0.000 0.935 143 K CB -0.212 32.160 32.500 -0.214 0.000 0.728 143 K HN 0.496 nan 8.250 nan 0.000 0.452 144 H N 1.155 120.239 119.070 0.023 0.000 2.563 144 H HA 0.015 4.571 4.556 0.000 0.000 0.272 144 H C 1.461 176.818 175.328 0.048 0.000 1.005 144 H CA 1.276 57.339 56.048 0.026 0.000 1.171 144 H CB 0.210 29.975 29.762 0.006 0.000 1.351 144 H HN 0.501 nan 8.280 nan 0.000 0.602 145 S N 0.010 115.784 115.700 0.125 0.000 2.631 145 S HA -0.062 4.408 4.470 0.000 0.000 0.217 145 S C 1.663 176.370 174.600 0.179 0.000 0.958 145 S CA -0.219 58.064 58.200 0.139 0.000 0.920 145 S CB 0.002 63.247 63.200 0.075 0.000 0.776 145 S HN 0.218 nan 8.310 nan 0.000 0.517 146 N N 2.604 121.380 118.700 0.127 0.000 2.182 146 N HA -0.188 4.552 4.740 0.000 0.000 0.192 146 N C 1.655 177.230 175.510 0.107 0.000 1.007 146 N CA 1.825 54.939 53.050 0.107 0.000 0.873 146 N CB -1.111 37.408 38.487 0.053 0.000 0.998 146 N HN 0.782 nan 8.380 nan 0.000 0.436 147 G N -1.565 107.303 108.800 0.113 0.000 2.257 147 G HA2 -0.394 3.566 3.960 0.000 0.000 0.267 147 G HA3 -0.394 3.566 3.960 0.000 0.000 0.267 147 G C 1.072 176.002 174.900 0.050 0.000 0.984 147 G CA 1.790 46.946 45.100 0.094 0.000 0.626 147 G HN 0.622 nan 8.290 nan 0.000 0.540 148 T N -0.901 113.677 114.554 0.040 0.000 3.007 148 T HA 0.248 4.598 4.350 0.000 0.000 0.270 148 T C 1.369 176.081 174.700 0.021 0.000 1.107 148 T CA 0.830 62.941 62.100 0.019 0.000 1.118 148 T CB -0.297 68.580 68.868 0.015 0.000 0.889 148 T HN 1.043 nan 8.240 nan 0.000 0.506 149 V N 3.128 123.067 119.914 0.041 0.000 2.752 149 V HA 0.005 4.125 4.120 0.000 0.000 0.306 149 V C 0.758 176.859 176.094 0.012 0.000 1.099 149 V CA -0.679 61.645 62.300 0.041 0.000 1.240 149 V CB -0.593 31.280 31.823 0.084 0.000 0.887 149 V HN 0.659 nan 8.190 nan 0.000 0.499 150 K N 3.815 124.206 120.400 -0.015 0.000 2.561 150 K HA -0.016 4.304 4.320 0.000 0.000 0.280 150 K C 0.563 177.136 176.600 -0.045 0.000 0.975 150 K CA 0.076 56.333 56.287 -0.051 0.000 1.024 150 K CB 0.212 32.657 32.500 -0.092 0.000 0.883 150 K HN 0.605 nan 8.250 nan 0.000 0.496 151 D N 2.167 122.538 120.400 -0.049 0.000 2.149 151 D HA -0.191 4.450 4.640 0.000 0.000 0.194 151 D C 0.278 176.549 176.300 -0.049 0.000 1.001 151 D CA 1.593 55.580 54.000 -0.022 0.000 0.849 151 D CB 0.024 40.820 40.800 -0.007 0.000 0.939 151 D HN 0.495 nan 8.370 nan 0.000 0.449 152 R N 1.345 121.716 120.500 -0.214 0.000 3.235 152 R HA 0.198 4.538 4.340 0.000 0.000 0.232 152 R C 0.114 176.235 176.300 -0.297 0.000 1.475 152 R CA -0.228 55.588 56.100 -0.473 0.000 1.405 152 R CB 0.606 30.196 30.300 -1.184 0.000 1.266 152 R HN 0.048 nan 8.270 nan 0.000 0.650 153 S N 0.451 116.123 115.700 -0.048 0.000 2.690 153 S HA 0.456 4.926 4.470 0.000 0.000 0.291 153 S C -1.715 172.886 174.600 0.001 0.000 1.138 153 S CA -1.417 56.744 58.200 -0.064 0.000 1.013 153 S CB 1.733 64.903 63.200 -0.050 0.000 1.053 153 S HN 0.198 nan 8.310 nan 0.000 0.539 154 P HA 0.106 nan 4.420 nan 0.000 0.245 154 P C 0.147 177.386 177.300 -0.101 0.000 1.212 154 P CA 0.719 63.761 63.100 -0.096 0.000 0.774 154 P CB -0.443 31.162 31.700 -0.159 0.000 0.999 155 H N -1.670 117.455 119.070 0.091 0.000 2.622 155 H HA 0.215 4.771 4.556 0.000 0.000 0.269 155 H C 0.946 176.309 175.328 0.058 0.000 0.977 155 H CA -0.523 55.560 56.048 0.058 0.000 1.179 155 H CB 0.228 30.014 29.762 0.040 0.000 1.458 155 H HN -0.084 nan 8.280 nan 0.000 0.531 156 R N 2.522 123.122 120.500 0.167 0.000 2.401 156 R HA 0.081 4.421 4.340 0.000 0.000 0.299 156 R C -0.381 175.967 176.300 0.080 0.000 1.064 156 R CA 0.249 56.429 56.100 0.133 0.000 1.000 156 R CB 0.239 30.659 30.300 0.200 0.000 0.973 156 R HN 0.249 nan 8.270 nan 0.000 0.438 157 T N 1.595 116.151 114.554 0.004 0.000 2.906 157 T HA 0.475 4.825 4.350 0.000 0.000 0.295 157 T C -1.033 173.539 174.700 -0.212 0.000 1.061 157 T CA -1.041 61.031 62.100 -0.047 0.000 1.000 157 T CB 1.368 70.284 68.868 0.080 0.000 1.103 157 T HN 0.349 nan 8.240 nan 0.000 0.486 158 L N 2.629 123.653 121.223 -0.331 0.000 2.275 158 L HA 0.763 5.103 4.340 0.000 0.000 0.288 158 L C -0.740 175.738 176.870 -0.653 0.000 1.046 158 L CA -0.399 54.188 54.840 -0.422 0.000 0.805 158 L CB 0.522 42.400 42.059 -0.302 0.000 1.193 158 L HN 0.835 nan 8.230 nan 0.000 0.426 159 M N 3.271 122.348 119.600 -0.872 0.000 2.664 159 M HA 0.638 5.119 4.480 0.000 0.000 0.279 159 M C -0.723 174.833 176.300 -1.239 0.000 1.275 159 M CA -0.712 54.010 55.300 -0.963 0.000 0.829 159 M CB 2.477 34.553 32.600 -0.873 0.000 1.727 159 M HN 0.649 nan 8.290 nan 0.000 0.459 160 S N 0.299 115.499 115.700 -0.834 0.000 2.556 160 S HA 0.911 5.382 4.470 0.000 0.000 0.271 160 S C -0.964 173.449 174.600 -0.312 0.000 1.135 160 S CA -0.742 56.995 58.200 -0.771 0.000 0.858 160 S CB 1.906 64.188 63.200 -1.529 0.000 1.114 160 S HN 1.167 nan 8.310 nan 0.000 0.468 161 C N -0.737 118.444 119.300 -0.199 0.000 3.288 161 C HA 0.850 5.310 4.460 0.000 0.000 0.318 161 C C -3.038 171.847 174.990 -0.176 0.000 1.356 161 C CA -1.843 57.101 59.018 -0.124 0.000 1.359 161 C CB 1.019 28.761 27.740 0.003 0.000 1.688 161 C HN 0.772 nan 8.230 nan 0.000 0.467 162 P HA 0.126 nan 4.420 nan 0.000 0.267 162 P C 0.060 177.275 177.300 -0.142 0.000 1.200 162 P CA 0.539 63.563 63.100 -0.127 0.000 0.772 162 P CB 0.386 32.030 31.700 -0.092 0.000 0.855 163 V N 2.407 122.238 119.914 -0.138 0.000 2.617 163 V HA 0.169 4.289 4.120 0.000 0.000 0.304 163 V C 1.873 177.860 176.094 -0.179 0.000 1.040 163 V CA 2.072 64.277 62.300 -0.159 0.000 1.149 163 V CB -0.551 31.194 31.823 -0.131 0.000 0.914 163 V HN 1.090 nan 8.190 nan 0.000 0.487 164 G N 3.634 112.326 108.800 -0.180 0.000 2.199 164 G HA2 -0.212 3.748 3.960 0.000 0.000 0.254 164 G HA3 -0.212 3.748 3.960 0.000 0.000 0.254 164 G C 0.058 174.873 174.900 -0.143 0.000 0.982 164 G CA 0.235 45.231 45.100 -0.173 0.000 0.632 164 G HN 0.677 nan 8.290 nan 0.000 0.529 165 E N 0.555 120.669 120.200 -0.143 0.000 2.277 165 E HA 0.611 4.961 4.350 0.000 0.000 0.274 165 E C 0.601 177.109 176.600 -0.155 0.000 1.022 165 E CA -0.116 56.207 56.400 -0.129 0.000 0.853 165 E CB 1.292 30.925 29.700 -0.112 0.000 1.086 165 E HN 0.614 nan 8.360 nan 0.000 0.397 166 A N 4.413 127.148 122.820 -0.141 0.000 2.454 166 A HA 0.206 4.526 4.320 0.000 0.000 0.260 166 A C -2.088 175.362 177.584 -0.224 0.000 1.106 166 A CA -1.242 50.691 52.037 -0.173 0.000 0.780 166 A CB -0.258 18.662 19.000 -0.134 0.000 1.044 166 A HN 0.335 nan 8.150 nan 0.000 0.498 167 P HA 0.080 nan 4.420 nan 0.000 0.270 167 P C 0.144 177.291 177.300 -0.256 0.000 1.242 167 P CA 0.486 63.385 63.100 -0.335 0.000 0.768 167 P CB 1.182 32.313 31.700 -0.948 0.000 0.820 168 S N 3.332 118.840 115.700 -0.320 0.000 4.228 168 S HA 0.174 4.644 4.470 0.000 0.000 0.207 168 S C 0.981 175.120 174.600 -0.769 0.000 1.152 168 S CA -0.250 57.510 58.200 -0.734 0.000 1.645 168 S CB -0.547 62.288 63.200 -0.609 0.000 1.307 168 S HN 0.392 nan 8.310 nan 0.000 0.761 169 Y N 2.792 122.997 120.300 -0.159 0.000 4.839 169 Y HA -0.305 4.245 4.550 0.000 0.000 0.211 169 Y C 1.434 177.295 175.900 -0.065 0.000 0.979 169 Y CA 1.184 59.228 58.100 -0.093 0.000 1.868 169 Y CB -1.606 36.792 38.460 -0.104 0.000 1.589 169 Y HN 0.802 nan 8.280 nan 0.000 0.537 170 N N -1.375 117.350 118.700 0.041 0.000 2.118 170 N HA 0.077 4.818 4.740 0.000 0.000 0.226 170 N C -0.557 174.970 175.510 0.029 0.000 1.305 170 N CA 0.310 53.373 53.050 0.023 0.000 0.890 170 N CB 0.279 38.758 38.487 -0.012 0.000 1.118 170 N HN 0.052 nan 8.380 nan 0.000 0.511 171 S N 0.643 116.392 115.700 0.081 0.000 2.565 171 S HA 0.400 4.870 4.470 0.000 0.000 0.290 171 S C -0.318 174.325 174.600 0.072 0.000 1.150 171 S CA -0.763 57.516 58.200 0.132 0.000 1.058 171 S CB 2.366 65.798 63.200 0.386 0.000 1.032 171 S HN 0.246 nan 8.310 nan 0.000 0.510 172 R N 1.189 121.665 120.500 -0.040 0.000 2.486 172 R HA 0.374 4.714 4.340 0.000 0.000 0.286 172 R C -1.106 175.151 176.300 -0.070 0.000 0.999 172 R CA -0.579 55.489 56.100 -0.052 0.000 0.993 172 R CB 0.546 30.756 30.300 -0.149 0.000 1.084 172 R HN 0.597 nan 8.270 nan 0.000 0.487 173 F N 3.528 123.415 119.950 -0.105 0.000 2.438 173 F HA 0.163 4.690 4.527 0.000 0.000 0.356 173 F C 0.607 176.325 175.800 -0.135 0.000 1.099 173 F CA -0.017 57.909 58.000 -0.122 0.000 1.185 173 F CB 1.053 40.010 39.000 -0.072 0.000 1.115 173 F HN 0.634 nan 8.300 nan 0.000 0.526 174 E N 2.636 122.189 120.200 -1.080 0.000 2.121 174 E HA 0.140 4.490 4.350 0.000 0.000 0.194 174 E C -0.069 175.931 176.600 -1.000 0.000 0.940 174 E CA 0.431 56.378 56.400 -0.756 0.000 0.884 174 E CB 0.189 29.626 29.700 -0.438 0.000 0.874 174 E HN 0.467 nan 8.360 nan 0.000 0.471 175 S N -0.549 114.388 115.700 -1.271 0.000 2.567 175 S HA 0.326 4.796 4.470 0.000 0.000 0.270 175 S C -1.437 172.967 174.600 -0.326 0.000 1.152 175 S CA -0.665 57.155 58.200 -0.633 0.000 0.835 175 S CB 1.407 64.434 63.200 -0.288 0.000 1.115 175 S HN -0.095 nan 8.310 nan 0.000 0.459 176 V N 2.564 122.510 119.914 0.054 0.000 2.455 176 V HA 0.760 4.880 4.120 0.000 0.000 0.273 176 V C 0.452 176.503 176.094 -0.072 0.000 1.045 176 V CA 0.575 62.930 62.300 0.092 0.000 0.976 176 V CB 0.111 32.008 31.823 0.124 0.000 0.993 176 V HN 1.110 nan 8.190 nan 0.000 0.475 177 A N 5.601 128.370 122.820 -0.086 0.000 2.573 177 A HA 0.553 4.873 4.320 0.000 0.000 0.299 177 A C -0.416 177.128 177.584 -0.067 0.000 1.060 177 A CA -0.726 51.190 52.037 -0.201 0.000 0.736 177 A CB 0.984 19.859 19.000 -0.208 0.000 1.280 177 A HN 0.982 nan 8.150 nan 0.000 0.401 178 W N 1.484 122.787 121.300 0.005 0.000 2.991 178 W HA 0.557 5.217 4.660 0.000 0.000 0.391 178 W C 0.021 176.563 176.519 0.038 0.000 1.054 178 W CA 0.257 57.613 57.345 0.018 0.000 1.856 178 W CB 0.123 29.590 29.460 0.012 0.000 1.132 178 W HN 1.026 nan 8.180 nan 0.000 0.601 179 S N 0.777 116.478 115.700 0.001 0.000 2.560 179 S HA 0.667 5.137 4.470 0.000 0.000 0.283 179 S C -1.177 173.382 174.600 -0.067 0.000 1.141 179 S CA 0.149 58.388 58.200 0.065 0.000 0.902 179 S CB 1.079 64.366 63.200 0.145 0.000 1.104 179 S HN 0.468 nan 8.310 nan 0.000 0.454 180 A N 2.091 124.915 122.820 0.007 0.000 2.564 180 A HA 0.977 5.297 4.320 0.000 0.000 0.291 180 A C -0.618 176.931 177.584 -0.060 0.000 1.102 180 A CA -0.107 51.913 52.037 -0.029 0.000 0.660 180 A CB 0.979 19.982 19.000 0.004 0.000 1.283 180 A HN 2.133 nan 8.150 nan 0.000 0.430 181 S N -1.154 114.490 115.700 -0.093 0.000 2.615 181 S HA 0.974 5.444 4.470 0.000 0.000 0.269 181 S C -0.676 173.845 174.600 -0.131 0.000 1.161 181 S CA -0.009 58.045 58.200 -0.242 0.000 0.817 181 S CB 1.209 64.297 63.200 -0.186 0.000 1.131 181 S HN 2.642 nan 8.310 nan 0.000 0.467 182 A N -0.116 122.613 122.820 -0.152 0.000 2.604 182 A HA 0.918 5.239 4.320 0.000 0.000 0.295 182 A C -0.575 177.047 177.584 0.063 0.000 1.067 182 A CA -0.356 51.570 52.037 -0.185 0.000 0.683 182 A CB 0.695 19.126 19.000 -0.949 0.000 1.281 182 A HN 2.473 nan 8.150 nan 0.000 0.407 183 c N -0.593 118.176 118.600 0.282 0.000 3.303 183 c HA 0.812 5.382 4.570 0.000 0.000 0.340 183 c C -0.866 173.490 174.090 0.444 0.000 1.274 183 c CA -0.782 55.791 56.329 0.406 0.000 1.234 183 c CB 0.495 43.158 42.510 0.255 0.000 1.532 183 c HN 1.316 nan 8.230 nan 0.000 0.483 184 H N 0.707 119.796 119.070 0.033 0.000 2.489 184 H HA 0.564 5.120 4.556 0.000 0.000 0.343 184 H C 0.357 175.613 175.328 -0.120 0.000 1.086 184 H CA 0.067 55.923 56.048 -0.320 0.000 1.198 184 H CB 1.430 30.561 29.762 -1.052 0.000 1.490 184 H HN 0.832 nan 8.280 nan 0.000 0.504 185 D N 2.973 123.256 120.400 -0.194 0.000 2.336 185 D HA 0.132 4.772 4.640 0.000 0.000 0.228 185 D C 1.405 177.685 176.300 -0.033 0.000 1.120 185 D CA 0.455 54.435 54.000 -0.034 0.000 0.839 185 D CB -0.055 40.759 40.800 0.023 0.000 0.932 185 D HN 0.907 nan 8.370 nan 0.000 0.509 186 G N -0.894 107.937 108.800 0.051 0.000 2.241 186 G HA2 -0.338 3.622 3.960 0.000 0.000 0.244 186 G HA3 -0.338 3.622 3.960 0.000 0.000 0.244 186 G C 1.089 175.842 174.900 -0.245 0.000 0.998 186 G CA 0.630 45.710 45.100 -0.033 0.000 0.621 186 G HN 0.436 nan 8.290 nan 0.000 0.519 187 T N -0.504 113.883 114.554 -0.278 0.000 3.205 187 T HA 0.513 4.863 4.350 0.000 0.000 0.238 187 T C 0.950 175.419 174.700 -0.385 0.000 0.974 187 T CA 1.437 63.403 62.100 -0.223 0.000 1.246 187 T CB 0.320 69.149 68.868 -0.065 0.000 1.007 187 T HN 0.444 nan 8.240 nan 0.000 0.414 188 S N -0.820 114.442 115.700 -0.730 0.000 2.697 188 S HA 0.581 5.051 4.470 0.000 0.000 0.289 188 S C -1.821 172.168 174.600 -1.018 0.000 1.149 188 S CA -0.947 56.763 58.200 -0.818 0.000 0.850 188 S CB 1.314 63.989 63.200 -0.875 0.000 1.151 188 S HN 0.386 nan 8.310 nan 0.000 0.491 189 W N 1.444 122.469 121.300 -0.459 0.000 2.313 189 W HA 0.616 5.276 4.660 0.000 0.000 0.328 189 W C -0.391 175.996 176.519 -0.220 0.000 1.197 189 W CA -0.387 56.856 57.345 -0.170 0.000 1.235 189 W CB 0.716 30.235 29.460 0.098 0.000 1.158 189 W HN 0.401 nan 8.180 nan 0.000 0.578 190 L N 3.672 125.051 121.223 0.260 0.000 2.333 190 L HA 0.700 5.040 4.340 0.000 0.000 0.280 190 L C -0.090 176.863 176.870 0.139 0.000 1.004 190 L CA -0.177 54.779 54.840 0.194 0.000 0.820 190 L CB 1.225 43.410 42.059 0.210 0.000 1.247 190 L HN 0.388 nan 8.230 nan 0.000 0.416 191 T N 2.710 117.302 114.554 0.064 0.000 2.856 191 T HA 0.756 5.106 4.350 0.000 0.000 0.283 191 T C -0.315 174.359 174.700 -0.044 0.000 1.008 191 T CA -0.498 61.585 62.100 -0.027 0.000 0.997 191 T CB 1.298 70.128 68.868 -0.063 0.000 0.992 191 T HN 0.517 nan 8.240 nan 0.000 0.454 192 I N 1.937 122.462 120.570 -0.075 0.000 2.439 192 I HA 0.608 4.778 4.170 0.000 0.000 0.285 192 I C 0.359 176.402 176.117 -0.122 0.000 1.021 192 I CA -0.662 60.582 61.300 -0.094 0.000 1.091 192 I CB 1.863 39.806 38.000 -0.094 0.000 1.242 192 I HN 0.995 nan 8.210 nan 0.000 0.439 193 G N 6.973 115.684 108.800 -0.148 0.000 2.590 193 G HA2 0.790 4.750 3.960 0.000 0.000 0.310 193 G HA3 0.790 4.750 3.960 0.000 0.000 0.310 193 G C -1.069 173.675 174.900 -0.259 0.000 1.347 193 G CA -0.396 44.590 45.100 -0.190 0.000 0.963 193 G HN 0.426 nan 8.290 nan 0.000 0.494 194 I N 1.480 121.809 120.570 -0.402 0.000 2.433 194 I HA 0.599 4.769 4.170 0.000 0.000 0.292 194 I C 0.263 175.802 176.117 -0.964 0.000 1.001 194 I CA -0.412 60.535 61.300 -0.588 0.000 1.119 194 I CB 2.170 39.756 38.000 -0.690 0.000 1.289 194 I HN 0.523 nan 8.210 nan 0.000 0.438 195 S N 3.208 118.462 115.700 -0.743 0.000 2.840 195 S HA 0.970 5.440 4.470 0.000 0.000 0.307 195 S C -0.457 174.072 174.600 -0.119 0.000 1.180 195 S CA 0.151 57.966 58.200 -0.643 0.000 0.846 195 S CB 1.728 64.793 63.200 -0.226 0.000 1.233 195 S HN 1.210 nan 8.310 nan 0.000 0.548 196 G N 1.164 110.103 108.800 0.233 0.000 2.498 196 G HA2 0.050 4.010 3.960 0.000 0.000 0.651 196 G HA3 0.050 4.010 3.960 0.000 0.000 0.651 196 G C -3.369 171.756 174.900 0.375 0.000 1.284 196 G CA -0.383 44.864 45.100 0.246 0.000 0.950 196 G HN 0.689 nan 8.290 nan 0.000 0.511 197 P HA 0.390 nan 4.420 nan 0.000 0.282 197 P C 0.004 177.367 177.300 0.106 0.000 1.259 197 P CA -0.239 62.928 63.100 0.111 0.000 0.826 197 P CB 1.108 32.839 31.700 0.050 0.000 1.064 198 D N 1.081 121.468 120.400 -0.022 0.000 2.133 198 D HA -0.190 4.450 4.640 0.000 0.000 0.195 198 D C 1.241 177.535 176.300 -0.010 0.000 0.997 198 D CA 1.732 55.701 54.000 -0.052 0.000 0.840 198 D CB -0.820 39.906 40.800 -0.124 0.000 0.947 198 D HN 0.540 nan 8.370 nan 0.000 0.452 199 N N -0.269 118.424 118.700 -0.011 0.000 2.485 199 N HA 0.106 4.846 4.740 0.000 0.000 0.199 199 N C 0.553 176.066 175.510 0.005 0.000 1.236 199 N CA 0.582 53.624 53.050 -0.013 0.000 0.852 199 N CB 0.191 38.669 38.487 -0.016 0.000 1.018 199 N HN 0.136 nan 8.380 nan 0.000 0.457 200 G N -1.707 107.114 108.800 0.035 0.000 4.504 200 G HA2 0.406 4.366 3.960 0.000 0.000 0.229 200 G HA3 0.406 4.366 3.960 0.000 0.000 0.229 200 G C -0.302 174.638 174.900 0.066 0.000 3.132 200 G CA -0.246 44.876 45.100 0.037 0.000 0.731 200 G HN 0.509 nan 8.290 nan 0.000 0.253 201 A N -0.293 122.595 122.820 0.114 0.000 2.448 201 A HA 0.755 5.075 4.320 0.000 0.000 0.239 201 A C 0.302 177.896 177.584 0.018 0.000 1.080 201 A CA 0.165 52.284 52.037 0.136 0.000 0.779 201 A CB 1.463 20.641 19.000 0.296 0.000 1.026 201 A HN 1.621 nan 8.150 nan 0.000 0.499 202 V N 0.549 120.432 119.914 -0.052 0.000 2.686 202 V HA 0.664 4.785 4.120 0.000 0.000 0.306 202 V C 0.057 176.065 176.094 -0.144 0.000 1.065 202 V CA -0.054 62.204 62.300 -0.070 0.000 0.894 202 V CB 1.560 33.361 31.823 -0.036 0.000 1.004 202 V HN 1.591 nan 8.190 nan 0.000 0.424 203 A N 6.320 129.058 122.820 -0.137 0.000 2.302 203 A HA 0.675 4.996 4.320 0.000 0.000 0.295 203 A C -0.379 177.123 177.584 -0.137 0.000 1.235 203 A CA -0.305 51.628 52.037 -0.174 0.000 0.876 203 A CB 0.623 19.509 19.000 -0.189 0.000 1.133 203 A HN 1.080 nan 8.150 nan 0.000 0.533 204 V N 5.194 125.029 119.914 -0.131 0.000 2.385 204 V HA 0.201 4.321 4.120 0.000 0.000 0.269 204 V C 0.128 176.174 176.094 -0.080 0.000 1.043 204 V CA -0.088 62.159 62.300 -0.088 0.000 0.906 204 V CB 0.736 32.519 31.823 -0.067 0.000 0.995 204 V HN 0.714 nan 8.190 nan 0.000 0.467 205 L N 6.096 127.282 121.223 -0.062 0.000 2.289 205 L HA 0.574 4.914 4.340 0.000 0.000 0.285 205 L C 0.030 176.903 176.870 0.005 0.000 1.049 205 L CA -0.498 54.319 54.840 -0.038 0.000 0.804 205 L CB 1.057 43.088 42.059 -0.047 0.000 1.195 205 L HN 0.553 nan 8.230 nan 0.000 0.428 206 K N 3.272 123.690 120.400 0.030 0.000 2.324 206 K HA 0.417 4.738 4.320 0.000 0.000 0.253 206 K C -1.551 175.137 176.600 0.147 0.000 0.932 206 K CA -0.717 55.613 56.287 0.073 0.000 0.799 206 K CB 2.643 35.166 32.500 0.040 0.000 1.154 206 K HN 0.353 nan 8.250 nan 0.000 0.425 207 Y N 3.345 123.659 120.300 0.023 0.000 2.338 207 Y HA 0.142 4.692 4.550 0.000 0.000 0.328 207 Y C 0.011 175.944 175.900 0.054 0.000 0.965 207 Y CA -0.389 57.731 58.100 0.034 0.000 1.208 207 Y CB 0.772 39.233 38.460 0.001 0.000 1.132 207 Y HN 0.811 nan 8.280 nan 0.000 0.469 208 N N 4.332 122.932 118.700 -0.167 0.000 2.756 208 N HA -0.187 4.553 4.740 0.000 0.000 0.248 208 N C 0.675 176.203 175.510 0.030 0.000 1.062 208 N CA 1.577 54.576 53.050 -0.084 0.000 0.696 208 N CB -1.211 37.198 38.487 -0.130 0.000 0.946 208 N HN 1.442 nan 8.380 nan 0.000 0.548 209 G N -0.569 108.259 108.800 0.047 0.000 2.234 209 G HA2 -0.308 3.652 3.960 0.000 0.000 0.260 209 G HA3 -0.308 3.652 3.960 0.000 0.000 0.260 209 G C 0.323 175.263 174.900 0.068 0.000 0.987 209 G CA 0.658 45.792 45.100 0.057 0.000 0.625 209 G HN 1.253 nan 8.290 nan 0.000 0.532 210 I N -0.133 120.482 120.570 0.076 0.000 2.404 210 I HA 0.696 4.866 4.170 0.000 0.000 0.293 210 I C 0.534 176.698 176.117 0.078 0.000 0.992 210 I CA -1.567 59.778 61.300 0.075 0.000 1.149 210 I CB 1.094 39.137 38.000 0.072 0.000 1.315 210 I HN 0.055 nan 8.210 nan 0.000 0.446 211 I N 6.350 126.954 120.570 0.056 0.000 2.821 211 I HA -0.056 4.114 4.170 0.000 0.000 0.294 211 I C 1.169 177.308 176.117 0.037 0.000 1.210 211 I CA 0.718 62.042 61.300 0.039 0.000 1.430 211 I CB 0.891 38.906 38.000 0.026 0.000 1.356 211 I HN 0.863 nan 8.210 nan 0.000 0.563 212 T N -0.362 114.210 114.554 0.030 0.000 2.986 212 T HA 0.258 4.608 4.350 0.000 0.000 0.264 212 T C 0.033 174.724 174.700 -0.016 0.000 0.964 212 T CA -0.312 61.795 62.100 0.012 0.000 0.895 212 T CB 0.523 69.401 68.868 0.017 0.000 1.163 212 T HN 0.595 nan 8.240 nan 0.000 0.517 213 D N -0.663 119.725 120.400 -0.020 0.000 2.725 213 D HA 0.493 5.133 4.640 0.000 0.000 0.292 213 D C -1.713 174.562 176.300 -0.042 0.000 1.288 213 D CA -0.122 53.857 54.000 -0.034 0.000 0.784 213 D CB 1.805 42.576 40.800 -0.049 0.000 1.308 213 D HN -0.015 nan 8.370 nan 0.000 0.429 214 T N 0.669 115.196 114.554 -0.044 0.000 2.909 214 T HA 0.696 5.046 4.350 0.000 0.000 0.299 214 T C -0.824 173.842 174.700 -0.056 0.000 1.073 214 T CA -0.464 61.606 62.100 -0.050 0.000 0.999 214 T CB 0.919 69.771 68.868 -0.027 0.000 1.098 214 T HN 0.245 nan 8.240 nan 0.000 0.477 215 I N 2.614 123.141 120.570 -0.073 0.000 2.478 215 I HA 0.452 4.622 4.170 0.000 0.000 0.287 215 I C -0.399 175.731 176.117 0.022 0.000 1.042 215 I CA -1.012 60.260 61.300 -0.046 0.000 1.067 215 I CB 2.117 40.001 38.000 -0.193 0.000 1.233 215 I HN 0.295 nan 8.210 nan 0.000 0.431 216 K N 3.000 123.454 120.400 0.089 0.000 2.098 216 K HA 0.374 4.694 4.320 0.000 0.000 0.258 216 K C 0.151 176.861 176.600 0.184 0.000 0.973 216 K CA -0.495 55.852 56.287 0.100 0.000 0.898 216 K CB 1.553 34.102 32.500 0.082 0.000 1.057 216 K HN 0.568 nan 8.250 nan 0.000 0.447 217 S N 1.486 117.235 115.700 0.082 0.000 2.546 217 S HA -0.034 4.436 4.470 0.000 0.000 0.290 217 S C 0.190 174.827 174.600 0.063 0.000 1.290 217 S CA -0.121 58.059 58.200 -0.033 0.000 1.069 217 S CB 0.143 63.296 63.200 -0.078 0.000 0.846 217 S HN 0.708 nan 8.310 nan 0.000 0.495 218 W N 4.989 126.308 121.300 0.032 0.000 3.127 218 W HA 0.541 5.202 4.660 0.000 0.000 0.344 218 W C 0.982 177.502 176.519 0.001 0.000 1.151 218 W CA -0.675 56.681 57.345 0.019 0.000 1.765 218 W CB 0.249 29.724 29.460 0.025 0.000 1.085 218 W HN 0.506 nan 8.180 nan 0.000 0.596 219 R N 0.930 121.237 120.500 -0.322 0.000 2.541 219 R HA 0.052 4.392 4.340 0.000 0.000 0.332 219 R C 0.112 176.311 176.300 -0.168 0.000 0.951 219 R CA 0.057 56.014 56.100 -0.238 0.000 1.136 219 R CB -0.599 29.470 30.300 -0.385 0.000 1.449 219 R HN 0.100 nan 8.270 nan 0.000 0.531 220 N N 1.959 120.572 118.700 -0.145 0.000 2.710 220 N HA -0.222 4.518 4.740 0.000 0.000 0.249 220 N C -0.446 175.008 175.510 -0.093 0.000 1.059 220 N CA 1.094 54.093 53.050 -0.084 0.000 0.720 220 N CB -1.380 37.081 38.487 -0.044 0.000 0.983 220 N HN 0.273 nan 8.380 nan 0.000 0.544 221 N N 0.716 119.335 118.700 -0.136 0.000 2.726 221 N HA 0.288 5.028 4.740 0.000 0.000 0.253 221 N C -0.465 174.985 175.510 -0.100 0.000 1.530 221 N CA -0.438 52.546 53.050 -0.110 0.000 0.772 221 N CB -0.227 38.190 38.487 -0.117 0.000 1.220 221 N HN 0.278 nan 8.380 nan 0.000 0.508 222 I N 0.612 121.153 120.570 -0.048 0.000 7.533 222 I HA -0.316 3.854 4.170 0.000 0.000 0.126 222 I C -0.265 175.898 176.117 0.077 0.000 1.830 222 I CA -0.021 61.301 61.300 0.036 0.000 2.068 222 I CB -0.775 37.207 38.000 -0.029 0.000 3.648 222 I HN 0.342 nan 8.210 nan 0.000 0.179 223 L N 7.293 128.562 121.223 0.075 0.000 2.540 223 L HA 0.326 4.667 4.340 0.000 0.000 0.276 223 L C 0.812 177.762 176.870 0.133 0.000 1.212 223 L CA 0.826 55.653 54.840 -0.022 0.000 0.893 223 L CB 0.266 42.279 42.059 -0.076 0.000 1.138 223 L HN 0.555 nan 8.230 nan 0.000 0.491 224 R N 2.483 123.038 120.500 0.091 0.000 2.707 224 R HA 0.672 5.013 4.340 0.000 0.000 0.272 224 R C -0.897 175.470 176.300 0.112 0.000 1.011 224 R CA -0.764 55.424 56.100 0.147 0.000 0.893 224 R CB 1.429 31.864 30.300 0.224 0.000 1.233 224 R HN 0.574 nan 8.270 nan 0.000 0.464 225 T N -0.967 113.642 114.554 0.092 0.000 2.633 225 T HA 0.163 4.513 4.350 0.000 0.000 0.262 225 T C 0.757 175.507 174.700 0.082 0.000 0.920 225 T CA -0.372 61.777 62.100 0.082 0.000 1.062 225 T CB 1.447 70.327 68.868 0.020 0.000 1.390 225 T HN 0.670 nan 8.240 nan 0.000 0.549 226 Q N 0.167 119.995 119.800 0.045 0.000 2.096 226 Q HA -0.075 4.265 4.340 0.000 0.000 0.204 226 Q C -0.121 175.897 176.000 0.030 0.000 0.982 226 Q CA 1.493 57.314 55.803 0.030 0.000 0.850 226 Q CB -0.029 28.702 28.738 -0.011 0.000 0.901 226 Q HN 0.615 nan 8.270 nan 0.000 0.422 227 E N -0.327 119.849 120.200 -0.041 0.000 2.868 227 E HA -0.156 4.194 4.350 0.000 0.000 0.278 227 E C -0.595 175.931 176.600 -0.124 0.000 1.009 227 E CA 1.236 57.666 56.400 0.051 0.000 0.856 227 E CB -2.148 27.743 29.700 0.319 0.000 1.428 227 E HN 0.429 nan 8.360 nan 0.000 0.423 228 S N -1.611 113.669 115.700 -0.701 0.000 2.615 228 S HA 0.337 4.807 4.470 0.000 0.000 0.268 228 S C -0.663 173.506 174.600 -0.718 0.000 1.146 228 S CA -0.503 57.309 58.200 -0.648 0.000 0.818 228 S CB 2.025 65.359 63.200 0.223 0.000 1.111 228 S HN 0.209 nan 8.310 nan 0.000 0.465 229 E N 0.726 120.821 120.200 -0.176 0.000 2.502 229 E HA 0.218 4.568 4.350 0.000 0.000 0.261 229 E C 0.329 176.993 176.600 0.108 0.000 0.974 229 E CA -0.226 56.231 56.400 0.095 0.000 0.936 229 E CB -0.022 29.913 29.700 0.391 0.000 0.926 229 E HN 0.751 nan 8.360 nan 0.000 0.459 230 c N 2.690 121.359 118.600 0.114 0.000 2.480 230 c HA 0.797 5.368 4.570 0.000 0.000 0.358 230 c C 0.497 174.732 174.090 0.242 0.000 1.309 230 c CA -0.770 55.662 56.329 0.172 0.000 2.465 230 c CB 0.228 42.830 42.510 0.152 0.000 2.379 230 c HN 0.750 nan 8.230 nan 0.000 0.642 231 A N 0.138 123.130 122.820 0.287 0.000 2.292 231 A HA 0.654 4.974 4.320 0.000 0.000 0.319 231 A C -0.381 177.428 177.584 0.375 0.000 1.206 231 A CA -0.290 51.925 52.037 0.297 0.000 0.835 231 A CB 0.080 19.212 19.000 0.220 0.000 1.164 231 A HN 1.041 nan 8.150 nan 0.000 0.505 232 c N 1.756 120.532 118.600 0.293 0.000 2.456 232 c HA 0.781 5.351 4.570 0.000 0.000 0.325 232 c C -0.116 174.129 174.090 0.257 0.000 1.217 232 c CA -0.486 56.006 56.329 0.272 0.000 1.687 232 c CB 0.829 43.444 42.510 0.175 0.000 2.270 232 c HN 0.654 nan 8.230 nan 0.000 0.499 233 V N 3.104 123.196 119.914 0.296 0.000 2.733 233 V HA 0.455 4.575 4.120 0.000 0.000 0.306 233 V C 0.184 176.384 176.094 0.178 0.000 1.084 233 V CA -0.417 62.015 62.300 0.221 0.000 0.905 233 V CB 1.746 33.700 31.823 0.219 0.000 1.010 233 V HN 0.974 nan 8.190 nan 0.000 0.424 234 N N 3.243 122.009 118.700 0.111 0.000 2.693 234 N HA -0.206 4.535 4.740 0.000 0.000 0.249 234 N C 0.867 176.414 175.510 0.062 0.000 1.119 234 N CA 2.063 55.160 53.050 0.079 0.000 0.717 234 N CB -0.955 37.582 38.487 0.083 0.000 1.071 234 N HN 2.057 nan 8.380 nan 0.000 0.555 235 G N -2.930 105.903 108.800 0.055 0.000 2.131 235 G HA2 -0.154 3.806 3.960 0.000 0.000 0.223 235 G HA3 -0.154 3.806 3.960 0.000 0.000 0.223 235 G C -0.224 174.665 174.900 -0.018 0.000 0.990 235 G CA 0.270 45.380 45.100 0.016 0.000 0.671 235 G HN 0.828 nan 8.290 nan 0.000 0.521 236 S N -1.122 114.572 115.700 -0.010 0.000 2.541 236 S HA 0.715 5.185 4.470 0.000 0.000 0.280 236 S C -0.174 174.307 174.600 -0.197 0.000 1.112 236 S CA -0.364 57.734 58.200 -0.169 0.000 0.925 236 S CB 2.386 65.478 63.200 -0.179 0.000 1.067 236 S HN 0.646 nan 8.310 nan 0.000 0.479 237 c N 2.474 120.869 118.600 -0.340 0.000 2.529 237 c HA 0.834 5.404 4.570 0.000 0.000 0.329 237 c C -0.942 172.885 174.090 -0.438 0.000 1.194 237 c CA -0.747 55.493 56.329 -0.149 0.000 1.779 237 c CB 0.208 42.726 42.510 0.014 0.000 2.322 237 c HN 0.819 nan 8.230 nan 0.000 0.500 238 F N 0.368 120.424 119.950 0.176 0.000 2.577 238 F HA 0.737 5.264 4.527 0.000 0.000 0.318 238 F C 0.409 176.339 175.800 0.216 0.000 1.065 238 F CA -0.482 57.651 58.000 0.222 0.000 0.929 238 F CB 1.924 41.162 39.000 0.396 0.000 1.237 238 F HN 0.495 nan 8.300 nan 0.000 0.468 239 T N 0.848 115.641 114.554 0.399 0.000 2.843 239 T HA 0.762 5.112 4.350 0.000 0.000 0.302 239 T C -1.976 172.907 174.700 0.305 0.000 1.232 239 T CA -0.521 61.755 62.100 0.294 0.000 1.009 239 T CB 1.633 70.605 68.868 0.172 0.000 1.254 239 T HN 0.377 nan 8.240 nan 0.000 0.504 240 V N 3.803 123.867 119.914 0.250 0.000 2.588 240 V HA 0.636 4.756 4.120 0.000 0.000 0.304 240 V C -0.355 175.897 176.094 0.263 0.000 1.042 240 V CA -0.700 61.739 62.300 0.232 0.000 0.877 240 V CB 1.645 33.560 31.823 0.153 0.000 0.996 240 V HN 0.829 nan 8.190 nan 0.000 0.425 241 M N 2.641 122.471 119.600 0.385 0.000 2.662 241 M HA 0.657 5.137 4.480 0.000 0.000 0.310 241 M C -0.625 175.944 176.300 0.449 0.000 1.204 241 M CA -0.474 55.067 55.300 0.401 0.000 0.891 241 M CB 2.678 35.588 32.600 0.516 0.000 1.732 241 M HN 0.534 nan 8.290 nan 0.000 0.467 242 T N 0.271 115.000 114.554 0.291 0.000 2.900 242 T HA 0.532 4.882 4.350 0.000 0.000 0.295 242 T C -1.609 173.046 174.700 -0.075 0.000 1.044 242 T CA -0.541 61.699 62.100 0.233 0.000 0.995 242 T CB 2.010 71.024 68.868 0.244 0.000 1.072 242 T HN 0.583 nan 8.240 nan 0.000 0.473 243 D N -0.051 120.189 120.400 -0.267 0.000 2.990 243 D HA 0.656 5.296 4.640 0.000 0.000 0.227 243 D C -0.100 175.997 176.300 -0.338 0.000 1.249 243 D CA 0.388 54.089 54.000 -0.499 0.000 0.891 243 D CB 1.754 41.791 40.800 -1.273 0.000 1.647 243 D HN 0.967 nan 8.370 nan 0.000 0.530 244 G N 2.522 111.188 108.800 -0.222 0.000 2.346 244 G HA2 0.111 4.071 3.960 0.000 0.000 0.294 244 G HA3 0.111 4.071 3.960 0.000 0.000 0.294 244 G C -3.000 171.846 174.900 -0.089 0.000 1.294 244 G CA -0.802 44.198 45.100 -0.167 0.000 0.962 244 G HN 0.389 nan 8.290 nan 0.000 0.508 245 P HA 0.257 nan 4.420 nan 0.000 0.272 245 P C 0.739 178.064 177.300 0.041 0.000 1.223 245 P CA 0.559 63.617 63.100 -0.070 0.000 0.784 245 P CB 1.418 33.025 31.700 -0.156 0.000 0.923 246 S N 0.336 116.073 115.700 0.062 0.000 2.634 246 S HA 0.094 4.564 4.470 0.000 0.000 0.221 246 S C 0.684 175.269 174.600 -0.025 0.000 0.952 246 S CA -0.300 58.019 58.200 0.197 0.000 0.930 246 S CB -0.651 62.656 63.200 0.179 0.000 0.780 246 S HN 0.318 nan 8.310 nan 0.000 0.498 247 N N 2.049 120.614 118.700 -0.226 0.000 2.104 247 N HA 0.360 5.100 4.740 0.000 0.000 0.225 247 N C 1.104 175.867 175.510 -1.245 0.000 1.309 247 N CA 0.094 52.889 53.050 -0.424 0.000 0.944 247 N CB -1.222 37.127 38.487 -0.230 0.000 1.225 247 N HN 0.351 nan 8.380 nan 0.000 0.350 248 G N 1.112 109.145 108.800 -1.279 0.000 3.047 248 G HA2 -0.174 3.786 3.960 0.000 0.000 0.374 248 G HA3 -0.174 3.786 3.960 0.000 0.000 0.374 248 G C 0.125 173.942 174.900 -1.804 0.000 1.277 248 G CA 0.028 44.006 45.100 -1.870 0.000 1.153 248 G HN 0.284 nan 8.290 nan 0.000 0.711 249 Q N -0.703 118.237 119.800 -1.434 0.000 2.658 249 Q HA 0.207 4.547 4.340 0.000 0.000 0.367 249 Q C 0.592 176.419 176.000 -0.289 0.000 1.107 249 Q CA 1.146 56.647 55.803 -0.503 0.000 1.128 249 Q CB 0.353 29.014 28.738 -0.130 0.000 1.099 249 Q HN 0.795 nan 8.270 nan 0.000 0.418 250 A N 2.472 125.232 122.820 -0.100 0.000 2.443 250 A HA 0.675 4.995 4.320 0.000 0.000 0.278 250 A C -0.705 176.441 177.584 -0.729 0.000 1.252 250 A CA -0.364 51.509 52.037 -0.274 0.000 0.816 250 A CB 1.812 20.780 19.000 -0.053 0.000 1.369 250 A HN 0.575 nan 8.150 nan 0.000 0.446 251 S N -1.113 114.198 115.700 -0.647 0.000 2.509 251 S HA 0.746 5.216 4.470 0.000 0.000 0.297 251 S C -1.683 172.614 174.600 -0.506 0.000 1.118 251 S CA -0.312 57.587 58.200 -0.501 0.000 1.074 251 S CB 0.260 63.518 63.200 0.097 0.000 1.038 251 S HN 0.453 nan 8.310 nan 0.000 0.498 252 Y N 2.289 122.729 120.300 0.233 0.000 2.386 252 Y HA 0.567 5.117 4.550 0.000 0.000 0.334 252 Y C 0.071 175.949 175.900 -0.038 0.000 1.002 252 Y CA -0.985 57.197 58.100 0.137 0.000 1.068 252 Y CB 1.714 40.170 38.460 -0.006 0.000 1.203 252 Y HN 0.436 nan 8.280 nan 0.000 0.443 253 K N 3.633 124.083 120.400 0.085 0.000 2.435 253 K HA 0.696 5.016 4.320 0.000 0.000 0.251 253 K C -1.381 174.968 176.600 -0.419 0.000 0.954 253 K CA -0.817 55.242 56.287 -0.380 0.000 0.820 253 K CB 2.986 34.982 32.500 -0.839 0.000 1.292 253 K HN 0.579 nan 8.250 nan 0.000 0.436 254 I N 2.169 122.344 120.570 -0.658 0.000 2.493 254 I HA 0.441 4.611 4.170 0.000 0.000 0.298 254 I C -1.002 174.722 176.117 -0.655 0.000 0.998 254 I CA -0.803 60.180 61.300 -0.528 0.000 1.137 254 I CB 1.010 38.548 38.000 -0.769 0.000 1.310 254 I HN 0.376 nan 8.210 nan 0.000 0.445 255 F N 3.973 123.838 119.950 -0.142 0.000 2.551 255 F HA 0.485 5.012 4.527 0.000 0.000 0.316 255 F C -0.051 175.710 175.800 -0.065 0.000 1.089 255 F CA -0.807 57.129 58.000 -0.106 0.000 0.915 255 F CB 1.891 40.843 39.000 -0.080 0.000 1.186 255 F HN 0.241 nan 8.300 nan 0.000 0.456 256 K N 5.199 125.617 120.400 0.030 0.000 2.358 256 K HA 0.654 4.974 4.320 0.000 0.000 0.260 256 K C -1.198 175.263 176.600 -0.232 0.000 0.956 256 K CA -0.637 55.484 56.287 -0.276 0.000 0.834 256 K CB 0.990 33.376 32.500 -0.189 0.000 1.102 256 K HN 0.772 nan 8.250 nan 0.000 0.431 257 M N 1.688 121.100 119.600 -0.313 0.000 2.602 257 M HA 0.507 4.988 4.480 0.000 0.000 0.312 257 M C -1.247 174.921 176.300 -0.220 0.000 1.181 257 M CA -0.723 54.458 55.300 -0.198 0.000 0.910 257 M CB 1.990 34.519 32.600 -0.117 0.000 1.723 257 M HN 0.470 nan 8.290 nan 0.000 0.459 258 E N 1.226 121.313 120.200 -0.189 0.000 2.216 258 E HA 0.366 4.717 4.350 0.000 0.000 0.260 258 E C -1.172 175.242 176.600 -0.309 0.000 0.880 258 E CA -0.669 55.606 56.400 -0.209 0.000 0.765 258 E CB 1.787 31.388 29.700 -0.165 0.000 1.174 258 E HN 0.704 nan 8.360 nan 0.000 0.417 259 K N 1.591 121.682 120.400 -0.515 0.000 3.096 259 K HA -0.258 4.062 4.320 0.000 0.000 0.266 259 K C 0.608 176.753 176.600 -0.758 0.000 1.043 259 K CA 0.531 56.115 56.287 -1.172 0.000 0.758 259 K CB -1.503 30.532 32.500 -0.774 0.000 1.260 259 K HN 1.107 nan 8.250 nan 0.000 0.481 260 G N 0.465 109.084 108.800 -0.302 0.000 2.166 260 G HA2 -0.384 3.577 3.960 0.000 0.000 0.260 260 G HA3 -0.384 3.577 3.960 0.000 0.000 0.260 260 G C -0.057 174.793 174.900 -0.084 0.000 0.986 260 G CA 1.019 46.092 45.100 -0.044 0.000 0.683 260 G HN 0.413 nan 8.290 nan 0.000 0.527 261 K N 0.537 120.855 120.400 -0.136 0.000 2.235 261 K HA 0.575 4.895 4.320 0.000 0.000 0.266 261 K C 0.477 177.025 176.600 -0.088 0.000 0.980 261 K CA -0.824 55.402 56.287 -0.101 0.000 0.849 261 K CB 1.417 33.854 32.500 -0.106 0.000 1.098 261 K HN -0.011 nan 8.250 nan 0.000 0.445 262 V N 5.551 125.430 119.914 -0.058 0.000 2.485 262 V HA -0.038 4.082 4.120 0.000 0.000 0.287 262 V C 1.094 177.170 176.094 -0.029 0.000 1.022 262 V CA 0.119 62.406 62.300 -0.022 0.000 1.067 262 V CB 0.875 32.719 31.823 0.035 0.000 0.967 262 V HN 0.756 nan 8.190 nan 0.000 0.479 263 V N 1.794 121.682 119.914 -0.044 0.000 3.605 263 V HA 0.484 4.604 4.120 0.000 0.000 0.284 263 V C 0.312 176.385 176.094 -0.036 0.000 1.386 263 V CA 0.260 62.533 62.300 -0.046 0.000 1.053 263 V CB -0.292 31.493 31.823 -0.062 0.000 0.857 263 V HN 0.811 nan 8.190 nan 0.000 0.436 264 K N 0.833 121.214 120.400 -0.031 0.000 2.600 264 K HA 0.555 4.875 4.320 0.000 0.000 0.262 264 K C -1.126 175.416 176.600 -0.095 0.000 0.935 264 K CA 0.436 56.691 56.287 -0.053 0.000 0.866 264 K CB 2.057 34.534 32.500 -0.039 0.000 1.354 264 K HN 0.445 nan 8.250 nan 0.000 0.419 265 S N 1.246 116.831 115.700 -0.190 0.000 2.595 265 S HA 0.835 5.305 4.470 0.000 0.000 0.281 265 S C -1.419 172.926 174.600 -0.425 0.000 1.117 265 S CA -0.638 57.304 58.200 -0.430 0.000 0.873 265 S CB 2.132 64.978 63.200 -0.590 0.000 1.108 265 S HN 0.298 nan 8.310 nan 0.000 0.477 266 V N 1.522 121.106 119.914 -0.550 0.000 2.777 266 V HA 0.478 4.599 4.120 0.000 0.000 0.306 266 V C -0.662 175.132 176.094 -0.500 0.000 1.112 266 V CA -0.639 61.414 62.300 -0.412 0.000 0.917 266 V CB 1.780 33.436 31.823 -0.279 0.000 1.018 266 V HN 1.054 nan 8.190 nan 0.000 0.426 267 E N 4.309 124.273 120.200 -0.392 0.000 2.259 267 E HA 0.497 4.847 4.350 0.000 0.000 0.281 267 E C -0.926 175.495 176.600 -0.298 0.000 1.027 267 E CA -0.529 55.659 56.400 -0.353 0.000 0.838 267 E CB 1.027 30.560 29.700 -0.277 0.000 1.066 267 E HN 0.593 nan 8.360 nan 0.000 0.401 268 L N 3.769 124.790 121.223 -0.338 0.000 2.380 268 L HA 0.125 4.465 4.340 0.000 0.000 0.273 268 L C 0.269 177.110 176.870 -0.048 0.000 1.138 268 L CA -0.231 54.373 54.840 -0.394 0.000 0.832 268 L CB 0.604 42.399 42.059 -0.440 0.000 1.124 268 L HN 0.650 nan 8.230 nan 0.000 0.454 269 D N 3.061 123.517 120.400 0.093 0.000 2.558 269 D HA 0.280 4.920 4.640 0.000 0.000 0.221 269 D C 0.060 176.429 176.300 0.115 0.000 1.143 269 D CA -0.092 53.983 54.000 0.125 0.000 1.010 269 D CB 0.545 41.431 40.800 0.143 0.000 1.068 269 D HN 0.517 nan 8.370 nan 0.000 0.511 270 A N 3.964 126.878 122.820 0.158 0.000 3.232 270 A HA 0.361 4.681 4.320 0.000 0.000 0.312 270 A C -2.363 175.493 177.584 0.453 0.000 1.185 270 A CA -1.187 50.950 52.037 0.166 0.000 1.011 270 A CB 0.086 19.181 19.000 0.158 0.000 1.096 270 A HN 0.307 nan 8.150 nan 0.000 0.543 271 P HA 0.058 nan 4.420 nan 0.000 0.268 271 P C 0.226 177.842 177.300 0.526 0.000 1.205 271 P CA 0.504 63.847 63.100 0.404 0.000 0.771 271 P CB 0.804 32.664 31.700 0.266 0.000 0.858 272 N N -0.036 119.002 118.700 0.564 0.000 2.965 272 N HA -0.200 4.540 4.740 0.000 0.000 0.232 272 N C -1.032 174.764 175.510 0.476 0.000 0.913 272 N CA 1.213 54.541 53.050 0.463 0.000 0.981 272 N CB -1.912 36.667 38.487 0.154 0.000 1.077 272 N HN 0.378 nan 8.380 nan 0.000 0.589 273 Y N 0.353 120.960 120.300 0.512 0.000 2.488 273 Y HA 0.570 5.120 4.550 0.000 0.000 0.325 273 Y C 0.701 176.896 175.900 0.492 0.000 1.204 273 Y CA -0.313 58.031 58.100 0.407 0.000 1.229 273 Y CB 1.213 39.821 38.460 0.247 0.000 1.274 273 Y HN 0.083 nan 8.280 nan 0.000 0.493 274 H N 1.932 121.103 119.070 0.167 0.000 3.108 274 H HA 0.276 4.832 4.556 0.000 0.000 0.329 274 H C -1.904 173.179 175.328 -0.408 0.000 0.978 274 H CA -0.597 55.495 56.048 0.073 0.000 1.413 274 H CB 0.668 30.658 29.762 0.380 0.000 1.670 274 H HN 0.656 nan 8.280 nan 0.000 0.512 275 Y N 2.806 122.570 120.300 -0.894 0.000 2.330 275 Y HA 0.369 4.919 4.550 0.000 0.000 0.336 275 Y C 0.275 175.979 175.900 -0.327 0.000 1.036 275 Y CA -0.350 57.426 58.100 -0.540 0.000 1.125 275 Y CB 1.595 39.724 38.460 -0.551 0.000 1.194 275 Y HN 0.533 nan 8.280 nan 0.000 0.469 276 E N 1.193 121.372 120.200 -0.035 0.000 2.372 276 E HA 0.205 4.555 4.350 0.000 0.000 0.279 276 E C -1.231 175.396 176.600 0.045 0.000 0.946 276 E CA -1.027 55.386 56.400 0.022 0.000 0.769 276 E CB 1.929 31.633 29.700 0.007 0.000 1.230 276 E HN 0.669 nan 8.360 nan 0.000 0.442 277 E N 0.115 120.357 120.200 0.071 0.000 2.197 277 E HA -0.239 4.111 4.350 0.000 0.000 0.184 277 E C -0.762 175.877 176.600 0.065 0.000 1.439 277 E CA 0.108 56.544 56.400 0.061 0.000 0.688 277 E CB -1.663 28.029 29.700 -0.012 0.000 1.090 277 E HN 0.308 nan 8.360 nan 0.000 0.341 278 c N 1.607 120.268 118.600 0.102 0.000 2.637 278 c HA 0.169 4.739 4.570 0.000 0.000 0.418 278 c C 1.176 175.341 174.090 0.126 0.000 1.319 278 c CA -0.244 56.161 56.329 0.126 0.000 1.949 278 c CB 0.503 43.105 42.510 0.154 0.000 2.639 278 c HN 0.426 nan 8.230 nan 0.000 0.594 279 S N 2.397 118.182 115.700 0.141 0.000 2.420 279 S HA 0.407 4.877 4.470 0.000 0.000 0.313 279 S C -0.205 174.507 174.600 0.185 0.000 1.079 279 S CA -0.472 57.830 58.200 0.170 0.000 1.104 279 S CB 0.223 63.531 63.200 0.180 0.000 0.969 279 S HN 0.835 nan 8.310 nan 0.000 0.471 280 c N 3.064 121.776 118.600 0.187 0.000 2.595 280 c HA 0.932 5.502 4.570 0.000 0.000 0.338 280 c C -0.673 173.556 174.090 0.232 0.000 1.219 280 c CA -0.978 55.418 56.329 0.112 0.000 1.811 280 c CB 0.415 42.982 42.510 0.095 0.000 2.313 280 c HN 0.947 nan 8.230 nan 0.000 0.499 281 Y N -0.927 119.414 120.300 0.070 0.000 2.573 281 Y HA 0.649 5.200 4.550 0.000 0.000 0.328 281 Y C -3.293 172.624 175.900 0.028 0.000 1.170 281 Y CA -2.284 55.883 58.100 0.112 0.000 1.078 281 Y CB 0.600 39.184 38.460 0.206 0.000 1.341 281 Y HN 0.470 nan 8.280 nan 0.000 0.459 282 P HA 0.297 nan 4.420 nan 0.000 0.286 282 P C -1.276 176.111 177.300 0.145 0.000 1.261 282 P CA -0.254 62.888 63.100 0.070 0.000 0.821 282 P CB 1.812 33.575 31.700 0.104 0.000 1.013 283 N N 1.235 119.946 118.700 0.018 0.000 2.542 283 N HA 0.344 5.084 4.740 0.000 0.000 0.288 283 N C -0.778 174.709 175.510 -0.039 0.000 1.115 283 N CA -0.066 52.997 53.050 0.022 0.000 0.924 283 N CB 1.042 39.549 38.487 0.032 0.000 1.526 283 N HN 0.540 nan 8.380 nan 0.000 0.515 284 A N 2.428 125.234 122.820 -0.024 0.000 2.466 284 A HA 0.019 4.339 4.320 0.000 0.000 0.295 284 A C 1.480 179.042 177.584 -0.037 0.000 1.465 284 A CA 1.929 53.948 52.037 -0.030 0.000 0.744 284 A CB -2.085 16.889 19.000 -0.043 0.000 1.098 284 A HN 2.000 nan 8.150 nan 0.000 0.402 285 G N -1.378 107.410 108.800 -0.021 0.000 2.200 285 G HA2 -0.296 3.664 3.960 0.000 0.000 0.268 285 G HA3 -0.296 3.664 3.960 0.000 0.000 0.268 285 G C -0.012 174.847 174.900 -0.068 0.000 0.986 285 G CA 1.267 46.358 45.100 -0.016 0.000 0.677 285 G HN 1.280 nan 8.290 nan 0.000 0.532 286 E N -0.923 119.201 120.200 -0.127 0.000 2.277 286 E HA 0.651 5.001 4.350 0.000 0.000 0.266 286 E C -0.663 175.713 176.600 -0.374 0.000 0.901 286 E CA -1.106 55.151 56.400 -0.238 0.000 0.782 286 E CB 1.653 31.235 29.700 -0.197 0.000 1.228 286 E HN 0.113 nan 8.360 nan 0.000 0.424 287 I N 0.840 121.010 120.570 -0.668 0.000 2.498 287 I HA 0.262 4.433 4.170 0.000 0.000 0.301 287 I C 0.064 175.671 176.117 -0.850 0.000 0.984 287 I CA -0.180 60.638 61.300 -0.803 0.000 1.204 287 I CB 1.834 39.171 38.000 -1.105 0.000 1.362 287 I HN 0.304 nan 8.210 nan 0.000 0.471 288 T N 3.913 117.984 114.554 -0.804 0.000 2.881 288 T HA 0.534 4.884 4.350 0.000 0.000 0.290 288 T C -1.096 173.280 174.700 -0.539 0.000 1.000 288 T CA -0.383 61.307 62.100 -0.683 0.000 0.978 288 T CB 0.922 69.255 68.868 -0.891 0.000 0.997 288 T HN 0.551 nan 8.240 nan 0.000 0.443 289 c N 2.812 121.338 118.600 -0.123 0.000 2.498 289 c HA 0.828 5.398 4.570 0.000 0.000 0.316 289 c C -0.142 174.086 174.090 0.230 0.000 1.209 289 c CA -0.792 55.567 56.329 0.050 0.000 1.518 289 c CB 1.138 43.726 42.510 0.130 0.000 2.147 289 c HN 0.693 nan 8.230 nan 0.000 0.483 290 V N 2.214 122.259 119.914 0.218 0.000 2.487 290 V HA 0.586 4.707 4.120 0.000 0.000 0.298 290 V C 0.001 176.181 176.094 0.143 0.000 1.028 290 V CA -0.115 62.321 62.300 0.227 0.000 0.860 290 V CB 1.235 33.184 31.823 0.209 0.000 0.991 290 V HN 1.172 nan 8.190 nan 0.000 0.427 291 c N 3.424 122.078 118.600 0.089 0.000 3.082 291 c HA 0.740 5.310 4.570 0.000 0.000 0.384 291 c C 0.128 174.192 174.090 -0.044 0.000 1.832 291 c CA -1.072 55.285 56.329 0.047 0.000 1.605 291 c CB 1.677 44.261 42.510 0.123 0.000 2.303 291 c HN 0.916 nan 8.230 nan 0.000 0.473 292 R N 1.169 121.639 120.500 -0.051 0.000 2.393 292 R HA 0.452 4.792 4.340 0.000 0.000 0.310 292 R C -1.559 174.728 176.300 -0.022 0.000 0.968 292 R CA 0.025 56.091 56.100 -0.058 0.000 0.867 292 R CB 0.824 31.080 30.300 -0.074 0.000 1.124 292 R HN 0.832 nan 8.270 nan 0.000 0.450 293 D N 3.250 123.671 120.400 0.035 0.000 2.427 293 D HA 0.088 4.728 4.640 0.000 0.000 0.226 293 D C -0.427 176.021 176.300 0.247 0.000 1.076 293 D CA -0.342 53.786 54.000 0.213 0.000 0.849 293 D CB 1.313 42.237 40.800 0.206 0.000 1.052 293 D HN 0.673 nan 8.370 nan 0.000 0.515 294 N N 3.145 122.105 118.700 0.434 0.000 2.299 294 N HA 0.030 4.770 4.740 0.000 0.000 0.187 294 N C 0.879 176.487 175.510 0.164 0.000 1.099 294 N CA -0.031 53.172 53.050 0.255 0.000 0.867 294 N CB 0.161 38.828 38.487 0.301 0.000 0.974 294 N HN 0.473 nan 8.380 nan 0.000 0.477 295 W N 1.093 122.200 121.300 -0.322 0.000 2.558 295 W HA 0.042 4.702 4.660 0.000 0.000 0.317 295 W C 0.562 176.969 176.519 -0.185 0.000 1.139 295 W CA 1.953 58.988 57.345 -0.515 0.000 1.408 295 W CB -0.661 28.155 29.460 -1.073 0.000 1.184 295 W HN 0.335 nan 8.180 nan 0.000 0.481 296 H N -1.949 116.973 119.070 -0.248 0.000 3.043 296 H HA 0.474 5.030 4.556 0.000 0.000 0.244 296 H C -0.237 174.882 175.328 -0.347 0.000 1.199 296 H CA -0.836 54.954 56.048 -0.430 0.000 0.956 296 H CB -0.625 28.611 29.762 -0.878 0.000 2.305 296 H HN 0.066 nan 8.280 nan 0.000 0.665 297 G N -0.327 108.502 108.800 0.049 0.000 2.544 297 G HA2 0.426 4.386 3.960 0.000 0.000 0.313 297 G HA3 0.426 4.386 3.960 0.000 0.000 0.313 297 G C 0.040 174.917 174.900 -0.037 0.000 1.316 297 G CA -0.476 44.599 45.100 -0.042 0.000 0.944 297 G HN 0.164 nan 8.290 nan 0.000 0.489 298 S N 0.934 116.550 115.700 -0.140 0.000 2.478 298 S HA 0.013 4.483 4.470 0.000 0.000 0.222 298 S C 1.277 175.859 174.600 -0.029 0.000 1.008 298 S CA -0.004 58.098 58.200 -0.164 0.000 0.928 298 S CB -0.090 62.841 63.200 -0.449 0.000 0.781 298 S HN 0.824 nan 8.310 nan 0.000 0.518 299 N N 1.495 120.228 118.700 0.055 0.000 2.458 299 N HA 0.263 5.003 4.740 0.000 0.000 0.271 299 N C -0.514 175.076 175.510 0.134 0.000 1.210 299 N CA -0.488 52.661 53.050 0.165 0.000 0.978 299 N CB 0.531 39.146 38.487 0.213 0.000 1.206 299 N HN 0.016 nan 8.380 nan 0.000 0.536 300 R N -0.275 120.249 120.500 0.039 0.000 2.474 300 R HA 0.476 4.816 4.340 0.000 0.000 0.295 300 R C -2.229 173.894 176.300 -0.295 0.000 0.980 300 R CA -1.594 54.453 56.100 -0.090 0.000 0.934 300 R CB 1.653 31.912 30.300 -0.068 0.000 1.101 300 R HN 0.544 nan 8.270 nan 0.000 0.469 301 P HA 0.208 nan 4.420 nan 0.000 0.281 301 P C -0.924 176.188 177.300 -0.313 0.000 1.249 301 P CA -0.326 62.082 63.100 -1.153 0.000 0.810 301 P CB 0.937 31.707 31.700 -1.551 0.000 1.008 302 W N 0.426 121.644 121.300 -0.136 0.000 3.029 302 W HA 0.663 5.323 4.660 0.000 0.000 0.339 302 W C -2.323 174.389 176.519 0.321 0.000 1.198 302 W CA -1.270 56.159 57.345 0.140 0.000 1.148 302 W CB 0.930 30.439 29.460 0.082 0.000 1.451 302 W HN -0.007 nan 8.180 nan 0.000 0.564 303 V N 2.131 122.444 119.914 0.666 0.000 2.733 303 V HA 0.447 4.568 4.120 0.000 0.000 0.306 303 V C -0.318 176.052 176.094 0.461 0.000 1.084 303 V CA -0.740 61.828 62.300 0.447 0.000 0.905 303 V CB 1.513 33.400 31.823 0.106 0.000 1.010 303 V HN 0.636 nan 8.190 nan 0.000 0.424 304 S N 3.820 119.803 115.700 0.472 0.000 2.526 304 S HA 0.974 5.444 4.470 0.000 0.000 0.293 304 S C -0.980 173.703 174.600 0.138 0.000 1.092 304 S CA -0.680 57.570 58.200 0.084 0.000 0.980 304 S CB 2.042 65.284 63.200 0.070 0.000 1.048 304 S HN 1.049 nan 8.310 nan 0.000 0.483 305 F N -0.386 119.555 119.950 -0.014 0.000 2.631 305 F HA 0.740 5.268 4.527 0.000 0.000 0.308 305 F C -0.630 175.088 175.800 -0.137 0.000 1.097 305 F CA -1.184 56.800 58.000 -0.028 0.000 0.952 305 F CB 0.591 39.585 39.000 -0.010 0.000 1.307 305 F HN 0.609 nan 8.300 nan 0.000 0.450 309 N N 0.831 119.630 118.700 0.164 0.000 2.238 309 N HA 0.146 4.886 4.740 0.000 0.000 0.222 309 N C -0.157 175.411 175.510 0.097 0.000 1.133 309 N CA 0.247 53.368 53.050 0.119 0.000 0.854 309 N CB 0.982 39.512 38.487 0.073 0.000 1.041 309 N HN 0.055 nan 8.380 nan 0.000 0.510 310 L N 0.639 121.935 121.223 0.121 0.000 4.040 310 L HA -0.242 4.098 4.340 0.000 0.000 0.410 310 L C -0.166 176.784 176.870 0.134 0.000 1.187 310 L CA 0.868 55.718 54.840 0.018 0.000 0.956 310 L CB -2.069 39.936 42.059 -0.090 0.000 2.022 310 L HN 0.233 nan 8.230 nan 0.000 0.897 311 E N -0.264 120.023 120.200 0.146 0.000 2.289 311 E HA 0.486 4.836 4.350 0.000 0.000 0.278 311 E C -0.108 176.609 176.600 0.194 0.000 1.032 311 E CA -0.137 56.321 56.400 0.098 0.000 0.854 311 E CB 0.757 30.480 29.700 0.038 0.000 1.046 311 E HN 0.408 nan 8.360 nan 0.000 0.409 312 Y N -0.088 120.251 120.300 0.064 0.000 2.805 312 Y HA 0.597 5.147 4.550 0.000 0.000 0.323 312 Y C -0.712 175.252 175.900 0.107 0.000 1.279 312 Y CA -1.141 57.034 58.100 0.124 0.000 1.103 312 Y CB 1.391 39.910 38.460 0.098 0.000 1.324 312 Y HN 0.314 nan 8.280 nan 0.000 0.498 313 Q N 1.014 121.038 119.800 0.374 0.000 2.482 313 Q HA 0.699 5.039 4.340 0.000 0.000 0.286 313 Q C -1.487 174.680 176.000 0.278 0.000 1.007 313 Q CA -1.020 54.944 55.803 0.268 0.000 0.801 313 Q CB 3.645 32.594 28.738 0.351 0.000 1.455 313 Q HN 0.819 nan 8.270 nan 0.000 0.398 314 I N -3.137 117.386 120.570 -0.078 0.000 3.174 314 I HA 1.008 5.178 4.170 0.000 0.000 0.313 314 I C -0.212 175.301 176.117 -1.006 0.000 1.155 314 I CA -0.768 60.224 61.300 -0.514 0.000 0.977 314 I CB 2.447 40.206 38.000 -0.402 0.000 1.248 314 I HN 0.738 nan 8.210 nan 0.000 0.453 315 G N 0.829 108.928 108.800 -1.169 0.000 2.336 315 G HA2 0.415 4.375 3.960 0.000 0.000 0.286 315 G HA3 0.415 4.375 3.960 0.000 0.000 0.286 315 G C -2.493 171.965 174.900 -0.737 0.000 1.269 315 G CA -0.612 44.092 45.100 -0.660 0.000 0.873 315 G HN 0.648 nan 8.290 nan 0.000 0.494 316 Y N -0.707 119.325 120.300 -0.446 0.000 2.576 316 Y HA 0.643 5.193 4.550 0.000 0.000 0.346 316 Y C 0.639 176.509 175.900 -0.050 0.000 1.018 316 Y CA -0.890 57.059 58.100 -0.251 0.000 1.050 316 Y CB 1.926 40.231 38.460 -0.258 0.000 1.280 316 Y HN 0.462 nan 8.280 nan 0.000 0.474 317 I N 2.468 123.043 120.570 0.008 0.000 2.505 317 I HA -0.078 4.092 4.170 0.000 0.000 0.287 317 I C 0.380 176.446 176.117 -0.084 0.000 1.104 317 I CA 0.157 61.323 61.300 -0.222 0.000 1.387 317 I CB 0.420 38.301 38.000 -0.198 0.000 1.404 317 I HN 0.797 nan 8.210 nan 0.000 0.528 318 c N 3.343 121.879 118.600 -0.107 0.000 2.456 318 c HA -0.060 4.510 4.570 0.000 0.000 0.279 318 c C 1.836 175.882 174.090 -0.074 0.000 1.427 318 c CA -0.062 56.237 56.329 -0.049 0.000 1.778 318 c CB -1.151 41.342 42.510 -0.029 0.000 1.842 318 c HN 0.874 nan 8.230 nan 0.000 0.531 319 S N 1.140 116.774 115.700 -0.110 0.000 2.558 319 S HA 0.266 4.736 4.470 0.000 0.000 0.287 319 S C 1.258 175.681 174.600 -0.295 0.000 1.321 319 S CA 0.494 58.592 58.200 -0.171 0.000 1.048 319 S CB 0.697 63.791 63.200 -0.178 0.000 0.844 319 S HN 0.586 nan 8.310 nan 0.000 0.512 320 G N 2.311 110.874 108.800 -0.395 0.000 2.985 320 G HA2 0.181 4.141 3.960 0.000 0.000 0.209 320 G HA3 0.181 4.141 3.960 0.000 0.000 0.209 320 G C 0.122 174.409 174.900 -1.021 0.000 1.165 320 G CA -0.149 44.475 45.100 -0.794 0.000 0.776 320 G HN 0.662 nan 8.290 nan 0.000 0.541 321 V N 2.807 122.374 119.914 -0.579 0.000 2.149 321 V HA 0.216 4.336 4.120 0.000 0.000 0.245 321 V C -0.002 175.871 176.094 -0.368 0.000 1.349 321 V CA -0.838 61.191 62.300 -0.451 0.000 1.289 321 V CB -1.441 30.171 31.823 -0.350 0.000 1.401 321 V HN 0.245 nan 8.190 nan 0.000 0.501 322 F N 1.702 121.586 119.950 -0.110 0.000 2.623 322 F HA 0.147 4.674 4.527 0.000 0.000 0.383 322 F C 1.643 177.366 175.800 -0.129 0.000 1.077 322 F CA 0.547 58.485 58.000 -0.103 0.000 1.268 322 F CB 0.521 39.473 39.000 -0.081 0.000 1.053 322 F HN 0.430 nan 8.300 nan 0.000 0.571 323 G N 1.326 110.167 108.800 0.068 0.000 2.921 323 G HA2 -0.039 3.921 3.960 0.000 0.000 0.213 323 G HA3 -0.039 3.921 3.960 0.000 0.000 0.213 323 G C 0.112 174.981 174.900 -0.051 0.000 1.143 323 G CA -0.030 45.034 45.100 -0.060 0.000 0.764 323 G HN 0.526 nan 8.290 nan 0.000 0.542 324 D N 0.141 120.542 120.400 0.001 0.000 2.506 324 D HA 0.285 4.925 4.640 0.000 0.000 0.272 324 D C -0.609 175.692 176.300 0.001 0.000 1.214 324 D CA -0.568 53.423 54.000 -0.014 0.000 1.067 324 D CB 0.891 41.682 40.800 -0.015 0.000 1.117 324 D HN 0.047 nan 8.370 nan 0.000 0.578 325 N N 0.438 119.139 118.700 0.003 0.000 2.537 325 N HA 0.198 4.938 4.740 0.000 0.000 0.281 325 N C -3.029 172.510 175.510 0.050 0.000 1.097 325 N CA -1.162 51.913 53.050 0.042 0.000 0.964 325 N CB 2.349 40.882 38.487 0.076 0.000 1.588 325 N HN 0.075 nan 8.380 nan 0.000 0.511 326 P HA 0.236 nan 4.420 nan 0.000 0.272 326 P C -0.741 176.572 177.300 0.023 0.000 1.254 326 P CA 0.128 63.282 63.100 0.089 0.000 0.795 326 P CB 0.893 32.665 31.700 0.121 0.000 1.022 327 R N -2.260 118.236 120.500 -0.006 0.000 2.774 327 R HA 0.549 4.889 4.340 0.000 0.000 0.279 327 R C -3.174 173.072 176.300 -0.089 0.000 1.022 327 R CA -1.653 54.396 56.100 -0.085 0.000 0.855 327 R CB 0.403 30.695 30.300 -0.012 0.000 1.279 327 R HN 0.180 nan 8.270 nan 0.000 0.485 328 P HA 0.202 nan 4.420 nan 0.000 0.301 328 P C -0.949 176.420 177.300 0.116 0.000 1.309 328 P CA -0.623 62.424 63.100 -0.087 0.000 0.782 328 P CB 0.561 32.140 31.700 -0.202 0.000 1.282 329 N N 0.483 119.255 118.700 0.120 0.000 2.441 329 N HA 0.018 4.758 4.740 0.000 0.000 0.251 329 N C -0.187 175.489 175.510 0.277 0.000 1.242 329 N CA 0.375 53.515 53.050 0.151 0.000 0.898 329 N CB -0.453 38.086 38.487 0.086 0.000 1.100 329 N HN 0.318 nan 8.380 nan 0.000 0.443 330 D N 0.772 121.267 120.400 0.160 0.000 2.383 330 D HA 0.125 4.765 4.640 0.000 0.000 0.275 330 D C 0.941 177.219 176.300 -0.037 0.000 1.344 330 D CA 0.397 54.382 54.000 -0.025 0.000 0.984 330 D CB 0.084 40.820 40.800 -0.107 0.000 1.104 330 D HN 0.533 nan 8.370 nan 0.000 0.524 331 G N 1.302 110.111 108.800 0.016 0.000 3.341 331 G HA2 0.330 4.290 3.960 0.000 0.000 0.177 331 G HA3 0.330 4.290 3.960 0.000 0.000 0.177 331 G C -0.345 174.504 174.900 -0.086 0.000 1.236 331 G CA -0.349 44.778 45.100 0.046 0.000 0.888 331 G HN 0.296 nan 8.290 nan 0.000 0.644 332 T N 0.445 115.019 114.554 0.033 0.000 2.767 332 T HA 0.582 4.932 4.350 0.000 0.000 0.288 332 T C 0.474 175.226 174.700 0.087 0.000 0.963 332 T CA 0.148 62.244 62.100 -0.007 0.000 1.019 332 T CB 1.150 70.021 68.868 0.005 0.000 0.923 332 T HN 0.676 nan 8.240 nan 0.000 0.468 340 P HA -0.022 nan 4.420 nan 0.000 0.258 340 P C 0.235 177.121 177.300 -0.691 0.000 1.136 340 P CA 0.293 62.627 63.100 -1.276 0.000 0.761 340 P CB 0.492 31.454 31.700 -1.230 0.000 0.724 341 V N 4.238 123.880 119.914 -0.455 0.000 2.408 341 V HA 0.017 4.137 4.120 0.000 0.000 0.267 341 V C 1.978 177.844 176.094 -0.381 0.000 1.047 341 V CA 0.684 62.764 62.300 -0.367 0.000 0.937 341 V CB 0.620 32.236 31.823 -0.346 0.000 0.999 341 V HN 0.682 nan 8.190 nan 0.000 0.472 342 S N 2.801 118.284 115.700 -0.362 0.000 2.446 342 S HA -0.056 4.414 4.470 0.000 0.000 0.225 342 S C 1.209 175.665 174.600 -0.240 0.000 1.016 342 S CA 0.432 58.447 58.200 -0.309 0.000 0.943 342 S CB -0.222 62.800 63.200 -0.297 0.000 0.786 342 S HN 0.846 nan 8.310 nan 0.000 0.508 343 S N 2.918 118.461 115.700 -0.263 0.000 2.671 343 S HA 0.261 4.731 4.470 0.000 0.000 0.331 343 S C 0.537 175.007 174.600 -0.217 0.000 1.182 343 S CA -0.126 57.942 58.200 -0.219 0.000 1.276 343 S CB -0.675 62.393 63.200 -0.221 0.000 1.360 343 S HN 0.533 nan 8.310 nan 0.000 0.563 344 N N 1.669 120.286 118.700 -0.139 0.000 2.955 344 N HA -0.135 4.606 4.740 0.000 0.000 0.199 344 N C 0.513 175.977 175.510 -0.076 0.000 0.939 344 N CA 1.389 54.382 53.050 -0.095 0.000 1.028 344 N CB -1.524 36.900 38.487 -0.106 0.000 1.000 344 N HN 0.849 nan 8.380 nan 0.000 0.577 345 G N 0.125 108.853 108.800 -0.120 0.000 3.717 345 G HA2 0.555 4.515 3.960 0.000 0.000 0.258 345 G HA3 0.555 4.515 3.960 0.000 0.000 0.258 345 G C 0.709 175.611 174.900 0.003 0.000 1.088 345 G CA 0.542 45.603 45.100 -0.064 0.000 1.737 345 G HN 0.477 nan 8.290 nan 0.000 0.648 346 A N 0.195 123.045 122.820 0.049 0.000 2.684 346 A HA 0.624 4.944 4.320 0.000 0.000 0.288 346 A C -0.039 177.672 177.584 0.212 0.000 1.337 346 A CA -0.380 51.717 52.037 0.100 0.000 0.946 346 A CB -0.106 18.933 19.000 0.065 0.000 1.093 346 A HN 0.623 nan 8.150 nan 0.000 0.543 347 Y N -1.967 118.363 120.300 0.050 0.000 2.660 347 Y HA 0.525 5.075 4.550 0.000 0.000 0.244 347 Y C 0.326 176.277 175.900 0.085 0.000 1.945 347 Y CA -0.083 58.061 58.100 0.073 0.000 1.013 347 Y CB 0.079 38.576 38.460 0.063 0.000 3.225 347 Y HN 0.746 nan 8.280 nan 0.000 0.316 348 G N 0.431 108.827 108.800 -0.673 0.000 2.350 348 G HA2 0.471 4.431 3.960 0.000 0.000 0.276 348 G HA3 0.471 4.431 3.960 0.000 0.000 0.276 348 G C -2.288 172.320 174.900 -0.486 0.000 1.313 348 G CA -0.014 44.829 45.100 -0.429 0.000 0.903 348 G HN 1.317 nan 8.290 nan 0.000 0.490 349 V N -0.134 119.636 119.914 -0.239 0.000 3.098 349 V HA 0.659 4.779 4.120 0.000 0.000 0.294 349 V C -0.478 175.469 176.094 -0.245 0.000 1.351 349 V CA -0.535 61.658 62.300 -0.177 0.000 0.999 349 V CB 1.924 33.758 31.823 0.019 0.000 1.104 349 V HN 1.120 nan 8.190 nan 0.000 0.438 350 K N 3.091 123.164 120.400 -0.544 0.000 2.326 350 K HA 0.663 4.983 4.320 0.000 0.000 0.275 350 K C 0.006 176.515 176.600 -0.153 0.000 1.018 350 K CA 0.793 56.814 56.287 -0.444 0.000 0.962 350 K CB 1.046 33.056 32.500 -0.817 0.000 0.953 350 K HN 1.093 nan 8.250 nan 0.000 0.475 351 G N 2.144 110.919 108.800 -0.042 0.000 2.682 351 G HA2 0.612 4.572 3.960 0.000 0.000 0.303 351 G HA3 0.612 4.572 3.960 0.000 0.000 0.303 351 G C -1.685 173.308 174.900 0.154 0.000 1.341 351 G CA -0.838 44.302 45.100 0.068 0.000 0.784 351 G HN 0.635 nan 8.290 nan 0.000 0.497 352 F N -1.787 118.100 119.950 -0.105 0.000 2.745 352 F HA 0.907 5.434 4.527 0.000 0.000 0.316 352 F C -0.596 175.133 175.800 -0.118 0.000 1.155 352 F CA -1.492 56.428 58.000 -0.133 0.000 0.937 352 F CB 1.614 40.477 39.000 -0.227 0.000 1.361 352 F HN 0.637 nan 8.300 nan 0.000 0.472 353 S N 0.061 115.649 115.700 -0.188 0.000 2.543 353 S HA 0.617 5.087 4.470 0.000 0.000 0.274 353 S C -1.892 172.728 174.600 0.033 0.000 1.149 353 S CA -0.663 57.453 58.200 -0.140 0.000 0.866 353 S CB 1.391 64.612 63.200 0.036 0.000 1.111 353 S HN 0.579 nan 8.310 nan 0.000 0.457 354 F N 2.137 122.365 119.950 0.462 0.000 2.427 354 F HA 0.497 5.024 4.527 0.000 0.000 0.346 354 F C 0.434 176.494 175.800 0.434 0.000 1.120 354 F CA -0.616 57.609 58.000 0.376 0.000 1.033 354 F CB 1.355 40.630 39.000 0.458 0.000 1.126 354 F HN 0.370 nan 8.300 nan 0.000 0.462 355 K N 3.985 124.581 120.400 0.327 0.000 2.227 355 K HA 0.352 4.672 4.320 0.000 0.000 0.280 355 K C -1.939 174.639 176.600 -0.036 0.000 1.041 355 K CA -0.335 55.913 56.287 -0.064 0.000 0.905 355 K CB 0.563 32.533 32.500 -0.883 0.000 1.068 355 K HN 0.626 nan 8.250 nan 0.000 0.470 356 Y N 3.558 123.937 120.300 0.131 0.000 2.349 356 Y HA 0.275 4.825 4.550 0.000 0.000 0.324 356 Y C 0.809 176.771 175.900 0.103 0.000 1.005 356 Y CA 0.325 58.519 58.100 0.157 0.000 1.240 356 Y CB 1.796 40.443 38.460 0.311 0.000 1.117 356 Y HN 1.045 nan 8.280 nan 0.000 0.463 357 G N 2.817 111.663 108.800 0.077 0.000 2.591 357 G HA2 -0.388 3.572 3.960 0.000 0.000 0.298 357 G HA3 -0.388 3.572 3.960 0.000 0.000 0.298 357 G C 0.853 175.722 174.900 -0.052 0.000 1.195 357 G CA 0.667 45.782 45.100 0.026 0.000 0.989 357 G HN 0.581 nan 8.290 nan 0.000 0.551 358 N N 2.527 121.241 118.700 0.023 0.000 2.280 358 N HA 0.229 4.969 4.740 0.000 0.000 0.192 358 N C 1.039 176.579 175.510 0.050 0.000 1.109 358 N CA 0.968 54.043 53.050 0.042 0.000 0.855 358 N CB 0.500 39.020 38.487 0.056 0.000 0.974 358 N HN 0.808 nan 8.380 nan 0.000 0.482 359 G N 0.154 108.981 108.800 0.044 0.000 2.502 359 G HA2 0.532 4.493 3.960 0.000 0.000 0.305 359 G HA3 0.532 4.493 3.960 0.000 0.000 0.305 359 G C -0.562 174.352 174.900 0.023 0.000 1.190 359 G CA -0.214 44.778 45.100 -0.180 0.000 0.933 359 G HN -0.055 nan 8.290 nan 0.000 0.503 360 V N -1.026 118.768 119.914 -0.200 0.000 2.777 360 V HA 0.359 4.479 4.120 0.000 0.000 0.306 360 V C -1.407 174.828 176.094 0.235 0.000 1.112 360 V CA -0.993 61.449 62.300 0.238 0.000 0.917 360 V CB 1.810 33.799 31.823 0.276 0.000 1.018 360 V HN 0.799 nan 8.190 nan 0.000 0.426 361 W N 4.162 125.840 121.300 0.630 0.000 2.335 361 W HA 0.705 5.366 4.660 0.000 0.000 0.306 361 W C -0.134 176.487 176.519 0.169 0.000 1.216 361 W CA -0.082 57.595 57.345 0.554 0.000 1.237 361 W CB 1.101 31.030 29.460 0.782 0.000 1.243 361 W HN 0.409 nan 8.180 nan 0.000 0.493 362 I N 4.111 124.790 120.570 0.181 0.000 2.406 362 I HA 0.475 4.645 4.170 0.000 0.000 0.290 362 I C 0.613 176.477 176.117 -0.422 0.000 0.999 362 I CA -0.776 60.415 61.300 -0.181 0.000 1.124 362 I CB 1.421 39.286 38.000 -0.224 0.000 1.289 362 I HN 0.450 nan 8.210 nan 0.000 0.441 363 G N 6.032 114.334 108.800 -0.831 0.000 2.416 363 G HA2 0.784 4.745 3.960 0.000 0.000 0.324 363 G HA3 0.784 4.745 3.960 0.000 0.000 0.324 363 G C -0.871 173.518 174.900 -0.852 0.000 1.194 363 G CA -0.492 44.015 45.100 -0.989 0.000 0.922 363 G HN 0.776 nan 8.290 nan 0.000 0.467 364 R N -0.099 119.676 120.500 -1.209 0.000 2.728 364 R HA 0.656 4.996 4.340 0.000 0.000 0.274 364 R C -0.288 175.504 176.300 -0.846 0.000 1.030 364 R CA -0.688 54.946 56.100 -0.776 0.000 0.876 364 R CB 0.535 30.575 30.300 -0.434 0.000 1.259 364 R HN 0.622 nan 8.270 nan 0.000 0.468 365 T N -0.983 113.423 114.554 -0.248 0.000 2.788 365 T HA 0.273 4.624 4.350 0.000 0.000 0.287 365 T C 0.602 175.244 174.700 -0.097 0.000 1.007 365 T CA -0.532 61.553 62.100 -0.024 0.000 1.005 365 T CB 1.163 70.100 68.868 0.116 0.000 1.012 365 T HN 0.705 nan 8.240 nan 0.000 0.530 366 K N 0.015 120.402 120.400 -0.021 0.000 2.284 366 K HA 0.165 4.486 4.320 0.000 0.000 0.198 366 K C 1.310 177.904 176.600 -0.010 0.000 1.048 366 K CA 0.042 56.307 56.287 -0.037 0.000 0.987 366 K CB 0.233 32.724 32.500 -0.014 0.000 0.800 366 K HN 0.572 nan 8.250 nan 0.000 0.486 367 S N 0.420 116.130 115.700 0.016 0.000 2.617 367 S HA 0.052 4.522 4.470 0.000 0.000 0.269 367 S C 1.097 175.723 174.600 0.043 0.000 1.292 367 S CA -0.405 57.812 58.200 0.028 0.000 1.010 367 S CB 1.211 64.435 63.200 0.040 0.000 0.944 367 S HN 0.329 nan 8.310 nan 0.000 0.536 368 T N 0.816 115.397 114.554 0.045 0.000 3.060 368 T HA 0.253 4.603 4.350 0.000 0.000 0.249 368 T C 0.789 175.529 174.700 0.066 0.000 1.079 368 T CA -0.045 62.085 62.100 0.050 0.000 1.013 368 T CB -0.174 68.720 68.868 0.043 0.000 0.975 368 T HN 0.566 nan 8.240 nan 0.000 0.518 369 N N 0.632 119.381 118.700 0.082 0.000 2.445 369 N HA 0.238 4.979 4.740 0.000 0.000 0.204 369 N C 0.056 175.659 175.510 0.154 0.000 1.098 369 N CA 0.058 53.171 53.050 0.105 0.000 0.859 369 N CB 0.952 39.490 38.487 0.085 0.000 1.249 369 N HN 0.266 nan 8.380 nan 0.000 0.462 370 S N 0.213 116.016 115.700 0.171 0.000 2.689 370 S HA 0.437 4.908 4.470 0.000 0.000 0.306 370 S C 0.126 174.888 174.600 0.270 0.000 1.104 370 S CA -0.691 57.665 58.200 0.260 0.000 0.973 370 S CB 2.128 65.529 63.200 0.335 0.000 1.121 370 S HN 0.042 nan 8.310 nan 0.000 0.523 371 R N 1.862 122.575 120.500 0.356 0.000 3.710 371 R HA 0.289 4.629 4.340 0.000 0.000 0.201 371 R C -0.605 175.947 176.300 0.421 0.000 1.641 371 R CA -0.117 56.195 56.100 0.354 0.000 1.390 371 R CB -0.426 30.082 30.300 0.347 0.000 1.341 371 R HN 0.511 nan 8.270 nan 0.000 0.728 372 S N -0.154 115.702 115.700 0.260 0.000 2.548 372 S HA 0.794 5.264 4.470 0.000 0.000 0.286 372 S C 0.212 174.874 174.600 0.103 0.000 1.098 372 S CA -0.587 57.682 58.200 0.115 0.000 0.930 372 S CB 2.252 65.357 63.200 -0.158 0.000 1.070 372 S HN 0.676 nan 8.310 nan 0.000 0.480 373 G N 0.621 109.483 108.800 0.103 0.000 2.916 373 G HA2 0.060 4.020 3.960 0.000 0.000 0.533 373 G HA3 0.060 4.020 3.960 0.000 0.000 0.533 373 G C -1.047 174.019 174.900 0.277 0.000 1.516 373 G CA -0.174 45.009 45.100 0.138 0.000 0.944 373 G HN 1.264 nan 8.290 nan 0.000 0.555 374 F N 0.385 120.382 119.950 0.078 0.000 2.693 374 F HA 0.662 5.189 4.527 0.000 0.000 0.309 374 F C -0.644 175.180 175.800 0.041 0.000 1.129 374 F CA 0.070 58.111 58.000 0.068 0.000 0.948 374 F CB 1.883 40.962 39.000 0.133 0.000 1.315 374 F HN 1.122 nan 8.300 nan 0.000 0.447 375 E N 4.229 124.149 120.200 -0.466 0.000 2.380 375 E HA 0.421 4.771 4.350 0.000 0.000 0.281 375 E C -2.086 174.272 176.600 -0.404 0.000 0.999 375 E CA -1.137 55.119 56.400 -0.241 0.000 0.800 375 E CB 1.957 31.549 29.700 -0.180 0.000 1.228 375 E HN 0.394 nan 8.360 nan 0.000 0.436 376 M N 2.886 122.407 119.600 -0.132 0.000 2.205 376 M HA 0.489 4.969 4.480 0.000 0.000 0.344 376 M C -0.734 175.685 176.300 0.198 0.000 1.085 376 M CA -0.603 54.674 55.300 -0.038 0.000 1.001 376 M CB 0.674 33.258 32.600 -0.027 0.000 1.626 376 M HN 0.613 nan 8.290 nan 0.000 0.442 377 I N 2.522 123.123 120.570 0.051 0.000 2.433 377 I HA 0.361 4.531 4.170 0.000 0.000 0.292 377 I C -0.754 175.262 176.117 -0.168 0.000 1.001 377 I CA -0.598 60.623 61.300 -0.132 0.000 1.119 377 I CB 2.149 39.811 38.000 -0.563 0.000 1.289 377 I HN 0.720 nan 8.210 nan 0.000 0.438 378 W N 7.582 128.502 121.300 -0.633 0.000 2.283 378 W HA 0.294 4.954 4.660 0.000 0.000 0.317 378 W C -1.117 175.160 176.519 -0.403 0.000 1.042 378 W CA -0.478 56.258 57.345 -1.014 0.000 1.348 378 W CB 1.185 29.744 29.460 -1.501 0.000 1.216 378 W HN 0.474 nan 8.180 nan 0.000 0.404 379 D N 9.611 129.483 120.400 -0.881 0.000 2.467 379 D HA 0.281 4.921 4.640 0.000 0.000 0.220 379 D C -2.062 173.535 176.300 -1.172 0.000 1.103 379 D CA -2.283 51.274 54.000 -0.740 0.000 0.886 379 D CB 1.437 42.011 40.800 -0.375 0.000 1.025 379 D HN 0.101 nan 8.370 nan 0.000 0.514 380 P HA 0.038 nan 4.420 nan 0.000 0.272 380 P C -0.201 176.797 177.300 -0.503 0.000 1.254 380 P CA -0.285 62.150 63.100 -1.110 0.000 0.795 380 P CB 0.406 31.822 31.700 -0.472 0.000 1.022 381 N N -0.816 117.730 118.700 -0.258 0.000 2.718 381 N HA -0.189 4.551 4.740 0.000 0.000 0.268 381 N C 0.863 176.299 175.510 -0.124 0.000 0.965 381 N CA 1.367 54.347 53.050 -0.117 0.000 0.817 381 N CB -1.714 36.728 38.487 -0.075 0.000 0.914 381 N HN 0.807 nan 8.380 nan 0.000 0.558 382 G N -1.902 106.824 108.800 -0.124 0.000 4.000 382 G HA2 0.007 3.967 3.960 0.000 0.000 0.260 382 G HA3 0.007 3.967 3.960 0.000 0.000 0.260 382 G C 0.634 175.540 174.900 0.009 0.000 1.047 382 G CA -0.193 44.844 45.100 -0.105 0.000 0.860 382 G HN 0.474 nan 8.290 nan 0.000 0.464 383 W N 2.337 123.571 121.300 -0.110 0.000 2.812 383 W HA 0.068 4.728 4.660 0.000 0.000 0.263 383 W C 1.233 177.756 176.519 0.007 0.000 1.284 383 W CA 1.579 58.890 57.345 -0.058 0.000 1.430 383 W CB 0.293 29.702 29.460 -0.086 0.000 1.088 383 W HN 0.200 nan 8.180 nan 0.000 0.623 384 T N -2.360 112.324 114.554 0.215 0.000 3.003 384 T HA 0.197 4.547 4.350 0.000 0.000 0.261 384 T C 0.164 174.906 174.700 0.070 0.000 1.003 384 T CA 0.017 62.214 62.100 0.163 0.000 0.917 384 T CB 0.602 69.597 68.868 0.210 0.000 1.084 384 T HN -0.231 nan 8.240 nan 0.000 0.522 385 E N 1.544 121.761 120.200 0.028 0.000 2.320 385 E HA 0.530 4.880 4.350 0.000 0.000 0.264 385 E C -1.067 175.508 176.600 -0.042 0.000 0.923 385 E CA -0.581 55.814 56.400 -0.008 0.000 0.796 385 E CB 2.049 31.736 29.700 -0.022 0.000 1.262 385 E HN 0.100 nan 8.360 nan 0.000 0.428 386 T N 1.788 116.312 114.554 -0.049 0.000 2.772 386 T HA 0.519 4.869 4.350 0.000 0.000 0.288 386 T C -0.637 174.009 174.700 -0.089 0.000 0.994 386 T CA -0.694 61.361 62.100 -0.075 0.000 0.951 386 T CB 0.890 69.724 68.868 -0.056 0.000 0.933 386 T HN 0.208 nan 8.240 nan 0.000 0.447 387 D N 0.851 121.177 120.400 -0.123 0.000 2.895 387 D HA 0.453 5.093 4.640 0.000 0.000 0.320 387 D C 0.077 176.290 176.300 -0.144 0.000 1.249 387 D CA -0.602 53.330 54.000 -0.112 0.000 0.997 387 D CB 1.813 42.554 40.800 -0.098 0.000 1.430 387 D HN 0.327 nan 8.370 nan 0.000 0.558 388 S N -0.714 114.923 115.700 -0.105 0.000 2.780 388 S HA 0.137 4.607 4.470 0.000 0.000 0.248 388 S C 0.237 174.840 174.600 0.006 0.000 1.036 388 S CA -0.397 57.749 58.200 -0.089 0.000 1.061 388 S CB 0.452 63.606 63.200 -0.077 0.000 1.037 388 S HN 0.429 nan 8.310 nan 0.000 0.584 389 S N 2.004 117.679 115.700 -0.041 0.000 2.509 389 S HA 0.877 5.347 4.470 0.000 0.000 0.297 389 S C -0.529 174.047 174.600 -0.040 0.000 1.118 389 S CA -0.733 57.402 58.200 -0.109 0.000 1.074 389 S CB 1.013 64.118 63.200 -0.158 0.000 1.038 389 S HN 0.367 nan 8.310 nan 0.000 0.498 390 F N -0.872 118.977 119.950 -0.169 0.000 2.745 390 F HA 0.743 5.270 4.527 0.000 0.000 0.316 390 F C 0.530 176.238 175.800 -0.154 0.000 1.155 390 F CA -1.018 56.848 58.000 -0.223 0.000 0.937 390 F CB 0.805 39.667 39.000 -0.231 0.000 1.361 390 F HN 0.430 nan 8.300 nan 0.000 0.472 391 S N -0.511 115.210 115.700 0.034 0.000 2.502 391 S HA 0.382 4.852 4.470 0.000 0.000 0.228 391 S C 0.268 174.979 174.600 0.184 0.000 1.061 391 S CA 0.336 58.558 58.200 0.035 0.000 0.935 391 S CB 0.463 63.736 63.200 0.122 0.000 0.809 391 S HN 0.424 nan 8.310 nan 0.000 0.510 395 Q N 3.985 123.969 119.800 0.308 0.000 2.333 395 Q HA 0.222 4.562 4.340 0.000 0.000 0.265 395 Q C -0.967 175.173 176.000 0.235 0.000 0.989 395 Q CA -0.703 55.285 55.803 0.310 0.000 0.842 395 Q CB 1.150 30.142 28.738 0.423 0.000 1.262 395 Q HN 0.476 nan 8.270 nan 0.000 0.451 396 D N 4.117 124.655 120.400 0.229 0.000 2.372 396 D HA 0.126 4.766 4.640 0.000 0.000 0.243 396 D C 0.599 177.082 176.300 0.305 0.000 1.121 396 D CA 0.345 54.472 54.000 0.212 0.000 0.898 396 D CB 1.249 42.159 40.800 0.183 0.000 1.202 396 D HN 0.623 nan 8.370 nan 0.000 0.428 397 I N -0.021 120.738 120.570 0.315 0.000 4.398 397 I HA 0.023 4.193 4.170 0.000 0.000 0.310 397 I C -0.265 176.146 176.117 0.490 0.000 1.232 397 I CA 0.270 61.844 61.300 0.456 0.000 1.312 397 I CB 0.997 39.197 38.000 0.335 0.000 1.347 397 I HN 0.058 nan 8.210 nan 0.000 0.454 398 V N 1.440 121.558 119.914 0.340 0.000 2.711 398 V HA 0.579 4.699 4.120 0.000 0.000 0.304 398 V C -0.166 176.003 176.094 0.126 0.000 1.097 398 V CA -1.106 61.340 62.300 0.244 0.000 0.906 398 V CB 1.697 33.700 31.823 0.300 0.000 1.015 398 V HN 0.174 nan 8.190 nan 0.000 0.427 399 A N 4.038 126.876 122.820 0.029 0.000 2.466 399 A HA 0.458 4.779 4.320 0.000 0.000 0.238 399 A C 1.226 178.794 177.584 -0.026 0.000 1.074 399 A CA 0.033 52.063 52.037 -0.012 0.000 0.774 399 A CB -0.020 18.941 19.000 -0.065 0.000 1.015 399 A HN 0.873 nan 8.150 nan 0.000 0.498 400 I N 1.144 121.694 120.570 -0.034 0.000 2.399 400 I HA -0.261 3.909 4.170 0.000 0.000 0.254 400 I C 2.424 178.452 176.117 -0.147 0.000 1.146 400 I CA 1.933 63.194 61.300 -0.066 0.000 1.412 400 I CB -0.707 37.264 38.000 -0.049 0.000 1.076 400 I HN 0.849 nan 8.210 nan 0.000 0.432 401 T N -2.752 111.717 114.554 -0.142 0.000 3.163 401 T HA 0.017 4.368 4.350 0.000 0.000 0.260 401 T C 0.543 175.059 174.700 -0.306 0.000 1.156 401 T CA 0.349 62.328 62.100 -0.202 0.000 1.072 401 T CB -0.352 68.438 68.868 -0.130 0.000 0.937 401 T HN 0.237 nan 8.240 nan 0.000 0.528 402 D N -0.514 119.716 120.400 -0.283 0.000 2.450 402 D HA 0.354 4.995 4.640 0.000 0.000 0.238 402 D C -0.885 175.227 176.300 -0.313 0.000 1.020 402 D CA -0.736 53.087 54.000 -0.294 0.000 1.010 402 D CB 1.261 42.020 40.800 -0.067 0.000 1.342 402 D HN 0.316 nan 8.370 nan 0.000 0.530 403 W N 0.684 122.036 121.300 0.086 0.000 2.303 403 W HA 0.321 4.981 4.660 0.000 0.000 0.334 403 W C 1.154 177.755 176.519 0.137 0.000 1.197 403 W CA -0.182 57.224 57.345 0.100 0.000 1.262 403 W CB 1.030 30.533 29.460 0.072 0.000 1.153 403 W HN 0.351 nan 8.180 nan 0.000 0.596 404 S N 0.610 116.569 115.700 0.432 0.000 4.199 404 S HA 0.964 5.434 4.470 0.000 0.000 0.257 404 S C 0.077 174.881 174.600 0.341 0.000 1.079 404 S CA -0.148 58.260 58.200 0.346 0.000 1.498 404 S CB 1.357 64.772 63.200 0.357 0.000 1.260 404 S HN 1.122 nan 8.310 nan 0.000 0.749 405 G N -0.423 108.586 108.800 0.348 0.000 2.441 405 G HA2 0.315 4.276 3.960 0.000 0.000 0.222 405 G HA3 0.315 4.276 3.960 0.000 0.000 0.222 405 G C -1.748 173.446 174.900 0.489 0.000 1.254 405 G CA -0.697 44.630 45.100 0.379 0.000 0.959 405 G HN 0.581 nan 8.290 nan 0.000 0.474 406 Y N 1.438 121.906 120.300 0.280 0.000 2.385 406 Y HA 0.532 5.082 4.550 0.000 0.000 0.346 406 Y C 1.310 177.250 175.900 0.066 0.000 1.270 406 Y CA -0.254 58.006 58.100 0.266 0.000 1.472 406 Y CB 1.059 39.783 38.460 0.440 0.000 1.354 406 Y HN 0.883 nan 8.280 nan 0.000 0.611 407 S N -0.434 115.158 115.700 -0.181 0.000 2.556 407 S HA 0.928 5.398 4.470 0.000 0.000 0.271 407 S C -0.582 173.388 174.600 -1.051 0.000 1.135 407 S CA -0.411 57.374 58.200 -0.691 0.000 0.858 407 S CB 2.109 65.234 63.200 -0.124 0.000 1.114 407 S HN 1.012 nan 8.310 nan 0.000 0.468 408 G N 0.489 108.186 108.800 -1.837 0.000 2.692 408 G HA2 0.631 4.591 3.960 0.000 0.000 0.291 408 G HA3 0.631 4.591 3.960 0.000 0.000 0.291 408 G C -0.809 173.597 174.900 -0.823 0.000 1.423 408 G CA -0.468 44.092 45.100 -0.899 0.000 0.843 408 G HN 1.349 nan 8.290 nan 0.000 0.486 409 S N -0.665 114.840 115.700 -0.325 0.000 2.586 409 S HA 0.815 5.285 4.470 0.000 0.000 0.274 409 S C -0.380 174.480 174.600 0.434 0.000 1.281 409 S CA -0.541 57.610 58.200 -0.082 0.000 1.035 409 S CB 0.937 64.071 63.200 -0.110 0.000 0.962 409 S HN 1.356 nan 8.310 nan 0.000 0.512 410 F N 0.223 120.373 119.950 0.333 0.000 2.640 410 F HA 0.935 5.462 4.527 0.000 0.000 0.324 410 F C -0.774 175.207 175.800 0.301 0.000 1.077 410 F CA -1.288 56.929 58.000 0.362 0.000 0.965 410 F CB 0.634 39.884 39.000 0.416 0.000 1.351 410 F HN 0.497 nan 8.300 nan 0.000 0.487 411 V N 0.415 120.541 119.914 0.354 0.000 3.426 411 V HA 0.580 4.700 4.120 0.000 0.000 0.305 411 V C 0.150 176.364 176.094 0.200 0.000 1.350 411 V CA -0.057 62.332 62.300 0.148 0.000 1.013 411 V CB 1.613 33.569 31.823 0.221 0.000 1.191 411 V HN 1.321 nan 8.190 nan 0.000 0.479 412 L N -0.792 120.463 121.223 0.054 0.000 2.346 412 L HA -0.196 4.144 4.340 0.000 0.000 0.468 412 L C 1.121 178.003 176.870 0.021 0.000 0.714 412 L CA 2.691 57.552 54.840 0.036 0.000 3.079 412 L CB -1.620 40.463 42.059 0.039 0.000 0.758 412 L HN 0.706 nan 8.230 nan 0.000 0.731 413 T N -0.690 113.874 114.554 0.017 0.000 3.040 413 T HA 0.464 4.814 4.350 0.000 0.000 0.252 413 T C 1.438 176.138 174.700 -0.000 0.000 1.064 413 T CA 1.290 63.392 62.100 0.004 0.000 1.110 413 T CB 0.344 69.206 68.868 -0.010 0.000 0.921 413 T HN 1.339 nan 8.240 nan 0.000 0.480 414 G N 0.973 109.776 108.800 0.005 0.000 2.225 414 G HA2 -0.210 3.750 3.960 0.000 0.000 0.254 414 G HA3 -0.210 3.750 3.960 0.000 0.000 0.254 414 G C 0.103 175.000 174.900 -0.004 0.000 0.988 414 G CA 0.056 45.158 45.100 0.003 0.000 0.625 414 G HN 0.386 nan 8.290 nan 0.000 0.527 415 L N 1.833 123.049 121.223 -0.011 0.000 2.468 415 L HA 0.357 4.697 4.340 0.000 0.000 0.253 415 L C 1.544 178.406 176.870 -0.013 0.000 1.237 415 L CA 0.880 55.709 54.840 -0.019 0.000 0.823 415 L CB 0.435 42.474 42.059 -0.033 0.000 1.124 415 L HN 0.398 nan 8.230 nan 0.000 0.504 416 D N -1.166 119.224 120.400 -0.017 0.000 2.424 416 D HA 0.104 4.744 4.640 0.000 0.000 0.220 416 D C -0.188 176.104 176.300 -0.013 0.000 1.150 416 D CA -0.130 53.863 54.000 -0.011 0.000 0.831 416 D CB -0.121 40.672 40.800 -0.011 0.000 0.981 416 D HN 0.433 nan 8.370 nan 0.000 0.500 417 c N -1.483 117.105 118.600 -0.020 0.000 3.318 417 c HA 0.691 5.261 4.570 0.000 0.000 0.322 417 c C -0.302 173.770 174.090 -0.030 0.000 1.398 417 c CA -1.300 55.014 56.329 -0.024 0.000 1.339 417 c CB 0.657 43.148 42.510 -0.032 0.000 1.668 417 c HN 0.109 nan 8.230 nan 0.000 0.462 418 I N 2.174 122.725 120.570 -0.032 0.000 2.371 418 I HA 0.338 4.508 4.170 0.000 0.000 0.290 418 I C 0.596 176.660 176.117 -0.088 0.000 1.028 418 I CA -0.018 61.263 61.300 -0.032 0.000 1.345 418 I CB 0.621 38.623 38.000 0.003 0.000 1.407 418 I HN 0.573 nan 8.210 nan 0.000 0.501 419 R N 8.261 128.695 120.500 -0.109 0.000 2.216 419 R HA 0.344 4.685 4.340 0.000 0.000 0.332 419 R C -2.437 173.699 176.300 -0.275 0.000 1.056 419 R CA -1.459 54.526 56.100 -0.192 0.000 0.901 419 R CB 1.238 31.430 30.300 -0.180 0.000 1.039 419 R HN 0.319 nan 8.270 nan 0.000 0.456 420 P HA 0.258 nan 4.420 nan 0.000 0.288 420 P C -0.730 176.298 177.300 -0.453 0.000 1.267 420 P CA -0.411 62.308 63.100 -0.635 0.000 0.815 420 P CB 1.344 32.240 31.700 -1.339 0.000 0.989 421 c N 2.856 121.199 118.600 -0.428 0.000 3.236 421 c HA 0.814 5.384 4.570 0.000 0.000 0.312 421 c C -0.411 173.541 174.090 -0.229 0.000 1.374 421 c CA -0.421 55.599 56.329 -0.514 0.000 1.455 421 c CB 1.320 42.892 42.510 -1.562 0.000 1.834 421 c HN 0.720 nan 8.230 nan 0.000 0.460 422 F N -0.498 119.351 119.950 -0.168 0.000 2.643 422 F HA 0.923 5.450 4.527 0.000 0.000 0.314 422 F C -1.296 174.650 175.800 0.244 0.000 1.096 422 F CA -1.123 56.739 58.000 -0.230 0.000 0.953 422 F CB 1.001 39.425 39.000 -0.960 0.000 1.345 422 F HN 0.813 nan 8.300 nan 0.000 0.468 423 W N 0.896 122.388 121.300 0.320 0.000 2.864 423 W HA 0.841 5.502 4.660 0.000 0.000 0.343 423 W C -2.316 174.341 176.519 0.229 0.000 1.109 423 W CA -1.563 55.922 57.345 0.233 0.000 1.192 423 W CB 0.966 30.546 29.460 0.200 0.000 1.426 423 W HN 0.520 nan 8.180 nan 0.000 0.529 424 V N 1.496 121.693 119.914 0.472 0.000 2.604 424 V HA 0.224 4.344 4.120 0.000 0.000 0.305 424 V C -0.241 176.109 176.094 0.426 0.000 1.043 424 V CA -0.793 61.652 62.300 0.242 0.000 0.888 424 V CB 1.769 33.542 31.823 -0.084 0.000 0.995 424 V HN 0.619 nan 8.190 nan 0.000 0.429 425 E N 4.548 125.027 120.200 0.465 0.000 2.200 425 E HA 0.470 4.821 4.350 0.000 0.000 0.283 425 E C -1.322 175.447 176.600 0.281 0.000 1.015 425 E CA -0.574 56.073 56.400 0.412 0.000 0.819 425 E CB 1.106 31.114 29.700 0.513 0.000 1.081 425 E HN 0.630 nan 8.360 nan 0.000 0.397 426 L N 6.957 128.318 121.223 0.231 0.000 2.297 426 L HA 0.391 4.731 4.340 0.000 0.000 0.277 426 L C -0.197 176.791 176.870 0.197 0.000 1.040 426 L CA -0.595 54.384 54.840 0.231 0.000 0.867 426 L CB 0.458 42.648 42.059 0.219 0.000 1.244 426 L HN 0.530 nan 8.230 nan 0.000 0.433 427 I N 3.754 124.437 120.570 0.189 0.000 2.471 427 I HA 0.237 4.408 4.170 0.000 0.000 0.286 427 I C 0.353 176.474 176.117 0.006 0.000 1.079 427 I CA -0.183 61.169 61.300 0.086 0.000 1.398 427 I CB 0.356 38.378 38.000 0.037 0.000 1.403 427 I HN 0.500 nan 8.210 nan 0.000 0.530 428 R N 4.008 124.484 120.500 -0.041 0.000 2.873 428 R HA 0.782 5.122 4.340 0.000 0.000 0.264 428 R C 0.374 176.387 176.300 -0.478 0.000 1.026 428 R CA -0.292 55.684 56.100 -0.206 0.000 1.002 428 R CB 1.373 31.663 30.300 -0.016 0.000 1.174 428 R HN 0.879 nan 8.270 nan 0.000 0.488 429 G N 1.277 109.627 108.800 -0.749 0.000 2.488 429 G HA2 -0.273 3.687 3.960 0.000 0.000 0.237 429 G HA3 -0.273 3.687 3.960 0.000 0.000 0.237 429 G C -0.639 173.871 174.900 -0.649 0.000 1.209 429 G CA -0.420 44.088 45.100 -0.986 0.000 0.929 429 G HN 0.503 nan 8.290 nan 0.000 0.578 430 R N 1.813 121.988 120.500 -0.541 0.000 2.641 430 R HA 0.361 4.701 4.340 0.000 0.000 0.269 430 R C -1.081 175.044 176.300 -0.292 0.000 1.074 430 R CA -0.624 55.262 56.100 -0.357 0.000 1.133 430 R CB 0.744 30.888 30.300 -0.260 0.000 1.029 430 R HN 0.442 nan 8.270 nan 0.000 0.488 431 P HA -0.003 nan 4.420 nan 0.000 0.251 431 P C 0.094 177.239 177.300 -0.257 0.000 1.223 431 P CA 0.698 63.674 63.100 -0.206 0.000 0.796 431 P CB 0.490 32.113 31.700 -0.129 0.000 1.068 432 K N 0.458 120.616 120.400 -0.403 0.000 2.186 432 K HA 0.079 4.399 4.320 0.000 0.000 0.202 432 K C 1.036 177.410 176.600 -0.376 0.000 1.052 432 K CA 0.796 56.800 56.287 -0.472 0.000 0.965 432 K CB 0.250 32.097 32.500 -1.088 0.000 0.746 432 K HN 0.407 nan 8.250 nan 0.000 0.457 436 T N -0.742 113.642 114.554 -0.284 0.000 2.669 436 T HA 0.758 5.108 4.350 0.000 0.000 0.283 436 T C 0.898 175.441 174.700 -0.261 0.000 1.019 436 T CA -0.490 61.422 62.100 -0.314 0.000 1.039 436 T CB 0.840 69.201 68.868 -0.844 0.000 1.374 436 T HN 1.023 nan 8.240 nan 0.000 0.523 437 I N -2.495 117.990 120.570 -0.141 0.000 4.018 437 I HA 0.486 4.656 4.170 0.000 0.000 0.337 437 I C 0.173 176.311 176.117 0.034 0.000 1.327 437 I CA -0.868 60.426 61.300 -0.010 0.000 1.100 437 I CB 0.142 38.210 38.000 0.113 0.000 1.025 437 I HN 0.626 nan 8.210 nan 0.000 0.396 438 W N 0.681 121.946 121.300 -0.059 0.000 3.021 438 W HA 0.763 5.423 4.660 0.000 0.000 0.337 438 W C -1.324 175.141 176.519 -0.090 0.000 1.171 438 W CA -1.138 56.172 57.345 -0.059 0.000 1.060 438 W CB 0.616 30.048 29.460 -0.048 0.000 1.472 438 W HN -0.310 nan 8.180 nan 0.000 0.594 439 T N 1.523 116.222 114.554 0.242 0.000 3.032 439 T HA 0.455 4.805 4.350 0.000 0.000 0.312 439 T C -1.309 173.570 174.700 0.298 0.000 1.078 439 T CA -0.264 61.885 62.100 0.082 0.000 1.028 439 T CB 1.913 70.761 68.868 -0.033 0.000 1.091 439 T HN 0.576 nan 8.240 nan 0.000 0.457 440 S N 1.096 116.983 115.700 0.311 0.000 2.588 440 S HA 0.849 5.320 4.470 0.000 0.000 0.269 440 S C -0.974 173.720 174.600 0.156 0.000 1.157 440 S CA -0.488 57.845 58.200 0.221 0.000 0.824 440 S CB 1.663 64.994 63.200 0.219 0.000 1.126 440 S HN 1.069 nan 8.310 nan 0.000 0.464 441 G N 1.175 110.030 108.800 0.092 0.000 2.524 441 G HA2 0.605 4.565 3.960 0.000 0.000 0.310 441 G HA3 0.605 4.565 3.960 0.000 0.000 0.310 441 G C -0.721 174.213 174.900 0.057 0.000 1.279 441 G CA -0.398 44.755 45.100 0.089 0.000 0.974 441 G HN 0.688 nan 8.290 nan 0.000 0.484 442 S N -0.631 115.119 115.700 0.082 0.000 2.686 442 S HA 0.794 5.264 4.470 0.000 0.000 0.270 442 S C 0.474 175.119 174.600 0.074 0.000 1.194 442 S CA -0.304 57.929 58.200 0.055 0.000 0.990 442 S CB 1.291 64.543 63.200 0.087 0.000 1.029 442 S HN 1.264 nan 8.310 nan 0.000 0.560 443 S N -0.102 115.628 115.700 0.049 0.000 2.588 443 S HA 0.821 5.291 4.470 0.000 0.000 0.275 443 S C -0.903 173.740 174.600 0.073 0.000 1.130 443 S CA -0.966 57.288 58.200 0.089 0.000 0.855 443 S CB 0.916 64.126 63.200 0.016 0.000 1.116 443 S HN 0.775 nan 8.310 nan 0.000 0.472 444 I N -1.104 119.541 120.570 0.125 0.000 2.894 444 I HA 0.905 5.075 4.170 0.000 0.000 0.302 444 I C -0.840 175.299 176.117 0.035 0.000 1.188 444 I CA -0.912 60.401 61.300 0.022 0.000 1.014 444 I CB 2.225 40.294 38.000 0.114 0.000 1.242 444 I HN 0.929 nan 8.210 nan 0.000 0.430 445 S N 2.200 117.757 115.700 -0.238 0.000 2.570 445 S HA 0.843 5.313 4.470 0.000 0.000 0.270 445 S C -1.388 172.850 174.600 -0.604 0.000 1.149 445 S CA -0.643 57.482 58.200 -0.125 0.000 0.837 445 S CB 1.866 65.208 63.200 0.236 0.000 1.124 445 S HN 0.587 nan 8.310 nan 0.000 0.465 446 F N -0.486 119.214 119.950 -0.417 0.000 2.613 446 F HA 0.763 5.290 4.527 0.000 0.000 0.310 446 F C -0.020 175.626 175.800 -0.257 0.000 1.085 446 F CA -0.818 56.963 58.000 -0.365 0.000 0.945 446 F CB 1.797 40.478 39.000 -0.531 0.000 1.298 446 F HN 0.852 nan 8.300 nan 0.000 0.455 447 c N 0.578 119.225 118.600 0.079 0.000 2.848 447 c HA 0.705 5.276 4.570 0.000 0.000 0.317 447 c C 1.538 175.594 174.090 -0.058 0.000 1.260 447 c CA -0.156 56.139 56.329 -0.056 0.000 1.656 447 c CB 1.419 43.747 42.510 -0.303 0.000 2.174 447 c HN 1.070 nan 8.230 nan 0.000 0.479 448 G N 0.596 109.200 108.800 -0.325 0.000 2.982 448 G HA2 0.173 4.133 3.960 0.000 0.000 0.193 448 G HA3 0.173 4.133 3.960 0.000 0.000 0.193 448 G C 0.194 174.708 174.900 -0.643 0.000 1.431 448 G CA 1.714 46.369 45.100 -0.742 0.000 0.787 448 G HN 1.427 nan 8.290 nan 0.000 0.720 449 V N -0.972 118.679 119.914 -0.440 0.000 3.256 449 V HA -0.160 3.960 4.120 0.000 0.000 0.469 449 V C 0.347 176.249 176.094 -0.320 0.000 0.682 449 V CA 0.447 62.553 62.300 -0.323 0.000 2.010 449 V CB -0.708 30.970 31.823 -0.242 0.000 2.471 449 V HN 0.813 nan 8.190 nan 0.000 0.498 450 N N 0.973 119.543 118.700 -0.216 0.000 2.432 450 N HA 0.074 4.814 4.740 0.000 0.000 0.174 450 N C 0.892 176.321 175.510 -0.136 0.000 1.037 450 N CA 0.908 53.848 53.050 -0.184 0.000 0.892 450 N CB 0.082 38.488 38.487 -0.136 0.000 1.049 450 N HN 0.912 nan 8.380 nan 0.000 0.442 451 S N 0.269 115.906 115.700 -0.106 0.000 2.641 451 S HA 0.094 4.565 4.470 0.000 0.000 0.251 451 S C 0.063 174.625 174.600 -0.063 0.000 1.332 451 S CA -0.414 57.746 58.200 -0.068 0.000 0.968 451 S CB 0.434 63.606 63.200 -0.047 0.000 0.987 451 S HN 0.142 nan 8.310 nan 0.000 0.587 452 D N -0.902 119.482 120.400 -0.027 0.000 2.385 452 D HA 0.680 5.320 4.640 0.000 0.000 0.254 452 D C -0.024 176.294 176.300 0.031 0.000 1.053 452 D CA -0.169 53.829 54.000 -0.004 0.000 0.992 452 D CB 1.423 42.232 40.800 0.015 0.000 1.145 452 D HN 0.610 nan 8.370 nan 0.000 0.523 453 T N -0.852 113.745 114.554 0.072 0.000 2.604 453 T HA 0.708 5.058 4.350 0.000 0.000 0.267 453 T C -0.911 173.891 174.700 0.171 0.000 0.923 453 T CA -0.665 61.520 62.100 0.142 0.000 1.077 453 T CB 1.004 69.993 68.868 0.201 0.000 1.392 453 T HN 0.201 nan 8.240 nan 0.000 0.531 454 V N -0.385 119.684 119.914 0.258 0.000 3.012 454 V HA 0.760 4.880 4.120 0.000 0.000 0.307 454 V C 0.245 176.560 176.094 0.367 0.000 1.166 454 V CA -1.217 61.229 62.300 0.243 0.000 0.974 454 V CB 1.789 33.700 31.823 0.146 0.000 1.040 454 V HN 1.146 nan 8.190 nan 0.000 0.428 455 G N 0.597 109.579 108.800 0.303 0.000 2.444 455 G HA2 0.542 4.502 3.960 0.000 0.000 0.268 455 G HA3 0.542 4.502 3.960 0.000 0.000 0.268 455 G C -1.387 173.726 174.900 0.355 0.000 1.203 455 G CA 0.099 45.410 45.100 0.351 0.000 0.835 455 G HN 0.744 nan 8.290 nan 0.000 0.543 456 W N 0.003 121.318 121.300 0.025 0.000 2.822 456 W HA 0.622 5.282 4.660 0.000 0.000 0.438 456 W C -0.954 175.400 176.519 -0.275 0.000 1.022 456 W CA -0.930 56.235 57.345 -0.299 0.000 1.242 456 W CB 1.174 30.164 29.460 -0.784 0.000 1.445 456 W HN 0.643 nan 8.180 nan 0.000 0.621 457 S N 1.339 116.571 115.700 -0.781 0.000 2.561 457 S HA 0.600 5.071 4.470 0.000 0.000 0.303 457 S C -1.549 172.638 174.600 -0.687 0.000 1.110 457 S CA -0.415 57.495 58.200 -0.484 0.000 1.034 457 S CB 0.470 63.407 63.200 -0.438 0.000 1.010 457 S HN 0.328 nan 8.310 nan 0.000 0.482 458 W N 6.488 127.771 121.300 -0.028 0.000 1.950 458 W HA 0.278 4.938 4.660 0.000 0.000 0.289 458 W C -2.638 173.912 176.519 0.051 0.000 0.883 458 W CA -1.662 55.688 57.345 0.008 0.000 2.031 458 W CB 0.848 30.426 29.460 0.198 0.000 2.266 458 W HN 0.532 nan 8.180 nan 0.000 0.400 459 P HA 0.002 nan 4.420 nan 0.000 0.275 459 P C 0.748 178.145 177.300 0.162 0.000 1.266 459 P CA 0.273 63.459 63.100 0.143 0.000 0.793 459 P CB 1.618 33.349 31.700 0.053 0.000 1.074 460 D N 0.254 120.758 120.400 0.174 0.000 2.104 460 D HA -0.132 4.508 4.640 0.000 0.000 0.194 460 D C 1.398 177.785 176.300 0.144 0.000 0.994 460 D CA 2.383 56.484 54.000 0.167 0.000 0.830 460 D CB -0.812 40.102 40.800 0.191 0.000 0.959 460 D HN 0.687 nan 8.370 nan 0.000 0.452 461 G N -0.644 108.237 108.800 0.133 0.000 2.155 461 G HA2 -0.201 3.759 3.960 0.000 0.000 0.257 461 G HA3 -0.201 3.759 3.960 0.000 0.000 0.257 461 G C 0.301 175.289 174.900 0.147 0.000 0.983 461 G CA 0.528 45.698 45.100 0.116 0.000 0.676 461 G HN 0.768 nan 8.290 nan 0.000 0.528 462 A N -0.248 122.685 122.820 0.189 0.000 2.316 462 A HA 0.682 5.002 4.320 0.000 0.000 0.284 462 A C 0.300 178.042 177.584 0.264 0.000 1.115 462 A CA -0.214 51.977 52.037 0.258 0.000 0.812 462 A CB 0.499 19.684 19.000 0.309 0.000 1.064 462 A HN 0.460 nan 8.150 nan 0.000 0.489 463 E N 1.860 122.254 120.200 0.322 0.000 2.055 463 E HA 0.425 4.775 4.350 0.000 0.000 0.274 463 E C -0.946 175.870 176.600 0.360 0.000 0.949 463 E CA -0.085 56.475 56.400 0.268 0.000 0.775 463 E CB 0.951 30.768 29.700 0.194 0.000 1.097 463 E HN 0.528 nan 8.360 nan 0.000 0.404 464 L N 4.030 125.403 121.223 0.249 0.000 2.352 464 L HA 0.527 4.867 4.340 0.000 0.000 0.269 464 L C -1.521 175.451 176.870 0.171 0.000 1.034 464 L CA -2.030 52.942 54.840 0.220 0.000 0.806 464 L CB 0.436 42.520 42.059 0.042 0.000 1.244 464 L HN 0.406 nan 8.230 nan 0.000 0.447 465 P HA 0.286 nan 4.420 nan 0.000 0.276 465 P C -0.879 176.686 177.300 0.442 0.000 1.261 465 P CA -0.387 62.845 63.100 0.221 0.000 0.800 465 P CB 0.838 32.624 31.700 0.144 0.000 1.066 466 F N -0.354 119.766 119.950 0.284 0.000 2.291 466 F HA 0.151 4.678 4.527 0.000 0.000 0.305 466 F C 2.159 178.033 175.800 0.123 0.000 1.171 466 F CA -0.930 57.182 58.000 0.187 0.000 1.090 466 F CB -0.813 38.277 39.000 0.151 0.000 1.436 466 F HN 0.223 nan 8.300 nan 0.000 0.509 467 T N 1.812 116.486 114.554 0.200 0.000 3.118 467 T HA 0.020 4.370 4.350 0.000 0.000 0.269 467 T C 0.680 175.464 174.700 0.140 0.000 1.166 467 T CA 0.782 62.944 62.100 0.104 0.000 1.073 467 T CB -0.929 67.950 68.868 0.018 0.000 0.884 467 T HN 0.337 nan 8.240 nan 0.000 0.550 468 I N 0.000 120.713 120.570 0.238 0.000 2.984 468 I HA 0.000 4.170 4.170 0.000 0.000 0.288 468 I CA 0.000 61.444 61.300 0.239 0.000 1.566 468 I CB 0.000 38.104 38.000 0.173 0.000 1.214 468 I HN 0.000 nan 8.210 nan 0.000 0.494