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 3cl2_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 DSWHGSNRPW VSFNXQNLEY QIGYIcSGVF GDNPRPNDGT DATA SEQUENCE GXScXXGPVS XSGAYGVKGF 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 0.000 176.037 176.094 -0.094 0.000 1.182 83 V CA 0.000 62.259 62.300 -0.068 0.000 1.235 83 V CB 0.000 31.800 31.823 -0.038 0.000 1.184 84 K N 2.128 122.499 120.400 -0.048 0.000 2.326 84 K HA 0.485 4.805 4.320 0.000 0.000 0.275 84 K C -0.481 176.110 176.600 -0.015 0.000 1.018 84 K CA -0.328 55.940 56.287 -0.032 0.000 0.962 84 K CB 0.323 32.819 32.500 -0.006 0.000 0.953 84 K HN 0.436 nan 8.250 nan 0.000 0.475 85 L N 2.932 124.156 121.223 0.002 0.000 2.615 85 L HA 0.055 4.395 4.340 0.000 0.000 0.271 85 L C 0.152 177.048 176.870 0.044 0.000 1.183 85 L CA 0.553 55.412 54.840 0.032 0.000 0.933 85 L CB -0.446 41.651 42.059 0.062 0.000 1.199 85 L HN 0.685 nan 8.230 nan 0.000 0.487 86 A N 3.290 126.132 122.820 0.038 0.000 2.409 86 A HA 0.553 4.873 4.320 0.000 0.000 0.262 86 A C 1.055 178.670 177.584 0.052 0.000 1.113 86 A CA 0.152 52.214 52.037 0.042 0.000 0.790 86 A CB 0.297 19.316 19.000 0.031 0.000 1.046 86 A HN 0.871 nan 8.150 nan 0.000 0.496 87 G N 0.924 109.760 108.800 0.060 0.000 3.605 87 G HA2 0.055 4.015 3.960 0.000 0.000 0.277 87 G HA3 0.055 4.015 3.960 0.000 0.000 0.277 87 G C 0.650 175.573 174.900 0.038 0.000 1.093 87 G CA 0.288 45.425 45.100 0.061 0.000 0.821 87 G HN 0.958 nan 8.290 nan 0.000 0.532 88 N N -0.751 117.967 118.700 0.030 0.000 2.457 88 N HA -0.019 4.721 4.740 0.000 0.000 0.180 88 N C 1.273 176.789 175.510 0.009 0.000 1.050 88 N CA 0.151 53.211 53.050 0.017 0.000 0.906 88 N CB 0.122 38.619 38.487 0.017 0.000 0.968 88 N HN 0.150 nan 8.380 nan 0.000 0.445 89 S N -0.035 115.672 115.700 0.013 0.000 2.614 89 S HA 0.224 4.694 4.470 0.000 0.000 0.265 89 S C -0.032 174.568 174.600 0.000 0.000 1.303 89 S CA -0.647 57.556 58.200 0.006 0.000 1.000 89 S CB 1.120 64.325 63.200 0.007 0.000 0.935 89 S HN 0.252 nan 8.310 nan 0.000 0.551 90 S N 1.545 117.240 115.700 -0.009 0.000 2.690 90 S HA 0.491 4.962 4.470 0.000 0.000 0.291 90 S C -0.314 174.266 174.600 -0.033 0.000 1.138 90 S CA -0.746 57.442 58.200 -0.021 0.000 1.013 90 S CB 0.602 63.789 63.200 -0.022 0.000 1.053 90 S HN 0.669 nan 8.310 nan 0.000 0.539 91 L N 1.504 122.684 121.223 -0.073 0.000 2.543 91 L HA 0.020 4.360 4.340 0.000 0.000 0.285 91 L C 0.110 176.975 176.870 -0.008 0.000 1.236 91 L CA -0.300 54.472 54.840 -0.113 0.000 0.871 91 L CB -0.173 41.677 42.059 -0.349 0.000 1.121 91 L HN 0.662 nan 8.230 nan 0.000 0.501 92 c N 4.240 122.819 118.600 -0.034 0.000 2.653 92 c HA 0.171 4.742 4.570 0.000 0.000 0.421 92 c C -1.541 172.556 174.090 0.012 0.000 1.334 92 c CA -1.078 55.227 56.329 -0.039 0.000 1.885 92 c CB -0.380 42.057 42.510 -0.121 0.000 2.645 92 c HN 0.514 nan 8.230 nan 0.000 0.601 93 P HA 0.327 nan 4.420 nan 0.000 0.271 93 P C -0.628 176.509 177.300 -0.273 0.000 1.220 93 P CA 0.519 63.528 63.100 -0.151 0.000 0.768 93 P CB 0.421 32.050 31.700 -0.118 0.000 0.848 94 I N -0.441 119.870 120.570 -0.431 0.000 3.042 94 I HA 0.499 4.670 4.170 0.000 0.000 0.310 94 I C 0.169 176.023 176.117 -0.439 0.000 1.117 94 I CA -1.018 59.985 61.300 -0.495 0.000 1.003 94 I CB 2.320 39.859 38.000 -0.768 0.000 1.228 94 I HN -0.003 nan 8.210 nan 0.000 0.443 95 N N 1.251 119.713 118.700 -0.397 0.000 2.382 95 N HA 0.373 5.113 4.740 0.000 0.000 0.200 95 N C 0.275 175.684 175.510 -0.167 0.000 1.122 95 N CA 0.559 53.476 53.050 -0.222 0.000 0.870 95 N CB 1.809 40.206 38.487 -0.150 0.000 1.176 95 N HN 0.947 nan 8.380 nan 0.000 0.474 96 G N -0.377 108.130 108.800 -0.488 0.000 2.490 96 G HA2 0.433 4.393 3.960 0.000 0.000 0.308 96 G HA3 0.433 4.393 3.960 0.000 0.000 0.308 96 G C -2.243 172.208 174.900 -0.748 0.000 1.286 96 G CA -0.806 44.026 45.100 -0.446 0.000 0.825 96 G HN 0.057 nan 8.290 nan 0.000 0.479 97 W N 0.391 121.652 121.300 -0.065 0.000 2.619 97 W HA 0.706 5.366 4.660 0.000 0.000 0.327 97 W C 0.176 176.780 176.519 0.141 0.000 1.027 97 W CA -0.584 56.763 57.345 0.002 0.000 1.233 97 W CB 2.279 31.768 29.460 0.050 0.000 1.370 97 W HN 0.768 nan 8.180 nan 0.000 0.453 98 A N 2.800 125.786 122.820 0.278 0.000 2.290 98 A HA 0.686 5.006 4.320 0.000 0.000 0.310 98 A C -0.174 177.534 177.584 0.207 0.000 1.202 98 A CA -0.729 51.440 52.037 0.220 0.000 0.837 98 A CB 0.326 19.380 19.000 0.091 0.000 1.139 98 A HN 0.565 nan 8.150 nan 0.000 0.509 99 V N 1.956 121.883 119.914 0.021 0.000 2.617 99 V HA -0.057 4.063 4.120 0.000 0.000 0.304 99 V C 0.758 176.682 176.094 -0.283 0.000 1.040 99 V CA 0.693 62.658 62.300 -0.559 0.000 1.149 99 V CB -0.631 30.769 31.823 -0.705 0.000 0.914 99 V HN 0.967 nan 8.190 nan 0.000 0.487 100 Y N 2.974 122.946 120.300 -0.548 0.000 2.594 100 Y HA 0.319 4.869 4.550 0.000 0.000 0.283 100 Y C 1.251 177.002 175.900 -0.249 0.000 1.140 100 Y CA 0.654 58.593 58.100 -0.268 0.000 1.261 100 Y CB 0.718 39.100 38.460 -0.130 0.000 1.358 100 Y HN 0.838 nan 8.280 nan 0.000 0.513 101 S N 0.213 115.712 115.700 -0.334 0.000 2.550 101 S HA 0.564 5.034 4.470 0.000 0.000 0.270 101 S C -1.483 172.951 174.600 -0.277 0.000 1.145 101 S CA -0.909 57.101 58.200 -0.317 0.000 0.852 101 S CB 2.690 65.732 63.200 -0.263 0.000 1.119 101 S HN 0.187 nan 8.310 nan 0.000 0.465 102 K N 0.688 120.976 120.400 -0.187 0.000 2.535 102 K HA 0.376 4.696 4.320 0.000 0.000 0.251 102 K C -1.009 175.548 176.600 -0.073 0.000 0.942 102 K CA -0.446 55.778 56.287 -0.105 0.000 0.798 102 K CB 1.452 33.921 32.500 -0.051 0.000 1.267 102 K HN 0.775 nan 8.250 nan 0.000 0.434 103 D N 2.317 122.683 120.400 -0.057 0.000 2.392 103 D HA -0.003 4.637 4.640 0.000 0.000 0.206 103 D C -0.223 176.053 176.300 -0.041 0.000 1.046 103 D CA 0.140 54.098 54.000 -0.069 0.000 0.865 103 D CB -0.206 40.530 40.800 -0.106 0.000 0.969 103 D HN 0.791 nan 8.370 nan 0.000 0.509 104 N N -0.322 118.376 118.700 -0.004 0.000 2.693 104 N HA -0.261 4.479 4.740 0.000 0.000 0.249 104 N C 0.715 176.231 175.510 0.009 0.000 1.119 104 N CA 0.677 53.740 53.050 0.022 0.000 0.717 104 N CB -1.149 37.352 38.487 0.024 0.000 1.071 104 N HN 0.375 nan 8.380 nan 0.000 0.555 105 S N -0.477 115.211 115.700 -0.020 0.000 2.382 105 S HA -0.113 4.357 4.470 0.000 0.000 0.228 105 S C 1.579 176.175 174.600 -0.007 0.000 1.027 105 S CA 1.074 59.244 58.200 -0.049 0.000 0.991 105 S CB -0.138 62.992 63.200 -0.117 0.000 0.823 105 S HN 0.455 nan 8.310 nan 0.000 0.469 106 I N 1.374 121.972 120.570 0.048 0.000 2.353 106 I HA -0.079 4.091 4.170 0.000 0.000 0.248 106 I C 3.023 179.279 176.117 0.232 0.000 1.119 106 I CA 0.900 62.272 61.300 0.120 0.000 1.417 106 I CB -0.300 37.789 38.000 0.148 0.000 1.078 106 I HN 0.195 nan 8.210 nan 0.000 0.421 107 R N 0.978 121.580 120.500 0.170 0.000 2.070 107 R HA -0.123 4.217 4.340 0.000 0.000 0.233 107 R C 2.348 178.682 176.300 0.058 0.000 1.137 107 R CA 1.548 57.733 56.100 0.141 0.000 0.945 107 R CB -0.345 30.012 30.300 0.096 0.000 0.845 107 R HN 0.304 nan 8.270 nan 0.000 0.430 108 I N -0.206 120.379 120.570 0.026 0.000 2.286 108 I HA -0.169 4.001 4.170 0.000 0.000 0.248 108 I C 2.363 178.457 176.117 -0.038 0.000 1.115 108 I CA 1.393 62.682 61.300 -0.018 0.000 1.392 108 I CB -0.537 37.444 38.000 -0.032 0.000 1.065 108 I HN 0.342 nan 8.210 nan 0.000 0.418 109 G N -0.471 108.323 108.800 -0.011 0.000 2.559 109 G HA2 -0.226 3.734 3.960 0.000 0.000 0.216 109 G HA3 -0.226 3.734 3.960 0.000 0.000 0.216 109 G C 1.689 176.564 174.900 -0.043 0.000 1.126 109 G CA 0.851 45.932 45.100 -0.031 0.000 0.778 109 G HN 0.374 nan 8.290 nan 0.000 0.543 110 S N -0.178 115.452 115.700 -0.117 0.000 2.399 110 S HA -0.096 4.374 4.470 0.000 0.000 0.231 110 S C 2.089 176.506 174.600 -0.303 0.000 1.022 110 S CA 2.110 60.013 58.200 -0.494 0.000 0.983 110 S CB -0.121 62.668 63.200 -0.685 0.000 0.803 110 S HN 0.610 nan 8.310 nan 0.000 0.480 111 K N -0.786 119.508 120.400 -0.178 0.000 2.424 111 K HA 0.286 4.606 4.320 0.000 0.000 0.200 111 K C 1.110 177.655 176.600 -0.091 0.000 1.279 111 K CA 0.518 56.729 56.287 -0.127 0.000 0.918 111 K CB -0.215 32.223 32.500 -0.103 0.000 1.287 111 K HN 0.279 nan 8.250 nan 0.000 0.502 112 G N 0.721 109.472 108.800 -0.082 0.000 2.653 112 G HA2 0.077 4.037 3.960 0.000 0.000 0.265 112 G HA3 0.077 4.037 3.960 0.000 0.000 0.265 112 G C -0.900 173.939 174.900 -0.102 0.000 1.237 112 G CA -0.399 44.661 45.100 -0.067 0.000 0.946 112 G HN 0.282 nan 8.290 nan 0.000 0.522 113 D N 0.344 120.673 120.400 -0.118 0.000 2.524 113 D HA 0.339 4.979 4.640 0.000 0.000 0.222 113 D C -0.297 175.763 176.300 -0.400 0.000 1.142 113 D CA 0.084 53.936 54.000 -0.247 0.000 0.973 113 D CB 1.149 41.797 40.800 -0.254 0.000 1.025 113 D HN -0.005 nan 8.370 nan 0.000 0.519 114 V N 2.526 122.248 119.914 -0.320 0.000 2.495 114 V HA 0.332 4.453 4.120 0.000 0.000 0.298 114 V C 0.342 176.265 176.094 -0.285 0.000 1.031 114 V CA -0.925 61.188 62.300 -0.311 0.000 0.871 114 V CB 1.270 32.981 31.823 -0.185 0.000 0.988 114 V HN 0.276 nan 8.190 nan 0.000 0.432 115 F N 3.092 122.926 119.950 -0.193 0.000 2.602 115 F HA 0.148 4.675 4.527 0.000 0.000 0.367 115 F C 0.717 176.434 175.800 -0.139 0.000 1.126 115 F CA 0.290 58.206 58.000 -0.141 0.000 1.321 115 F CB 0.962 39.903 39.000 -0.099 0.000 1.094 115 F HN 0.391 nan 8.300 nan 0.000 0.594 116 V N 6.999 126.990 119.914 0.129 0.000 2.555 116 V HA 0.484 4.604 4.120 0.000 0.000 0.286 116 V C -0.264 175.890 176.094 0.099 0.000 1.044 116 V CA -0.216 62.121 62.300 0.060 0.000 1.026 116 V CB 0.183 32.029 31.823 0.039 0.000 0.981 116 V HN 0.651 nan 8.190 nan 0.000 0.480 117 I N 4.028 124.632 120.570 0.057 0.000 3.279 117 I HA 0.826 4.996 4.170 0.000 0.000 0.315 117 I C -0.512 175.635 176.117 0.050 0.000 1.187 117 I CA -1.256 60.079 61.300 0.058 0.000 0.953 117 I CB 2.410 40.407 38.000 -0.005 0.000 1.279 117 I HN 0.665 nan 8.210 nan 0.000 0.465 118 R N 0.380 120.913 120.500 0.055 0.000 2.756 118 R HA 0.338 4.678 4.340 0.000 0.000 0.273 118 R C -1.306 175.017 176.300 0.037 0.000 1.030 118 R CA -0.899 55.210 56.100 0.015 0.000 0.887 118 R CB 1.493 31.782 30.300 -0.019 0.000 1.274 118 R HN 0.838 nan 8.270 nan 0.000 0.461 119 E N -0.324 119.870 120.200 -0.010 0.000 2.252 119 E HA -0.151 4.200 4.350 0.000 0.000 0.218 119 E C -2.575 174.100 176.600 0.126 0.000 1.253 119 E CA 0.452 56.917 56.400 0.109 0.000 0.705 119 E CB -1.327 28.484 29.700 0.185 0.000 1.172 119 E HN 0.222 nan 8.360 nan 0.000 0.369 120 P HA 0.473 nan 4.420 nan 0.000 0.276 120 P C -0.397 176.543 177.300 -0.600 0.000 1.244 120 P CA -0.352 62.626 63.100 -0.204 0.000 0.801 120 P CB 0.503 32.054 31.700 -0.249 0.000 1.006 121 F N -1.540 117.991 119.950 -0.697 0.000 2.693 121 F HA 0.662 5.189 4.527 0.000 0.000 0.309 121 F C -1.666 173.833 175.800 -0.503 0.000 1.129 121 F CA -1.316 56.031 58.000 -1.089 0.000 0.948 121 F CB 0.721 39.499 39.000 -0.370 0.000 1.315 121 F HN 0.043 nan 8.300 nan 0.000 0.447 122 I N 1.866 122.247 120.570 -0.314 0.000 2.562 122 I HA 0.668 4.838 4.170 0.000 0.000 0.301 122 I C -0.428 175.728 176.117 0.066 0.000 1.003 122 I CA -0.798 60.320 61.300 -0.303 0.000 1.127 122 I CB 1.976 39.451 38.000 -0.875 0.000 1.304 122 I HN 0.751 nan 8.210 nan 0.000 0.446 123 S N 3.760 119.586 115.700 0.211 0.000 2.537 123 S HA 0.631 5.101 4.470 0.000 0.000 0.270 123 S C -1.338 173.616 174.600 0.589 0.000 1.142 123 S CA -0.428 58.073 58.200 0.501 0.000 0.870 123 S CB 1.363 64.957 63.200 0.656 0.000 1.112 123 S HN 0.688 nan 8.310 nan 0.000 0.466 124 c N 2.592 121.507 118.600 0.525 0.000 2.614 124 c HA 0.914 5.484 4.570 0.000 0.000 0.320 124 c C 0.980 175.149 174.090 0.133 0.000 1.200 124 c CA -0.583 55.971 56.329 0.375 0.000 1.700 124 c CB 1.202 43.898 42.510 0.309 0.000 2.275 124 c HN 1.007 nan 8.230 nan 0.000 0.492 125 S N 0.668 116.319 115.700 -0.082 0.000 2.561 125 S HA 0.336 4.806 4.470 0.000 0.000 0.282 125 S C 0.880 175.406 174.600 -0.124 0.000 1.123 125 S CA -0.089 57.847 58.200 -0.439 0.000 1.011 125 S CB -0.025 62.498 63.200 -1.129 0.000 1.244 125 S HN 0.914 nan 8.310 nan 0.000 0.503 126 H N -0.018 118.876 119.070 -0.294 0.000 2.539 126 H HA 0.411 4.967 4.556 0.000 0.000 0.267 126 H C 1.072 176.350 175.328 -0.083 0.000 0.982 126 H CA 0.290 56.269 56.048 -0.115 0.000 1.146 126 H CB -0.420 29.299 29.762 -0.071 0.000 1.382 126 H HN 0.465 nan 8.280 nan 0.000 0.577 127 L N -0.047 120.882 121.223 -0.490 0.000 2.806 127 L HA 0.244 4.584 4.340 0.000 0.000 0.242 127 L C 0.266 177.047 176.870 -0.149 0.000 1.068 127 L CA 0.055 54.680 54.840 -0.358 0.000 0.923 127 L CB 0.653 42.413 42.059 -0.498 0.000 1.364 127 L HN 0.195 nan 8.230 nan 0.000 0.511 128 E N -1.119 119.024 120.200 -0.094 0.000 2.446 128 E HA 0.522 4.872 4.350 0.000 0.000 0.276 128 E C -1.601 175.075 176.600 0.128 0.000 0.969 128 E CA -0.867 55.550 56.400 0.028 0.000 0.800 128 E CB 2.279 32.008 29.700 0.049 0.000 1.341 128 E HN -0.147 nan 8.360 nan 0.000 0.460 129 c N 0.578 119.262 118.600 0.139 0.000 2.455 129 c HA 0.657 5.227 4.570 0.000 0.000 0.320 129 c C -0.552 173.581 174.090 0.072 0.000 1.226 129 c CA -0.474 55.961 56.329 0.177 0.000 1.569 129 c CB 0.719 43.356 42.510 0.212 0.000 2.200 129 c HN 0.610 nan 8.230 nan 0.000 0.491 130 R N 1.308 121.832 120.500 0.040 0.000 2.744 130 R HA 0.635 4.975 4.340 0.000 0.000 0.279 130 R C -1.040 175.088 176.300 -0.288 0.000 0.977 130 R CA -0.500 55.471 56.100 -0.216 0.000 0.906 130 R CB 2.000 31.997 30.300 -0.505 0.000 1.197 130 R HN 0.626 nan 8.270 nan 0.000 0.463 131 T N 2.595 116.930 114.554 -0.365 0.000 2.767 131 T HA 0.421 4.771 4.350 0.000 0.000 0.288 131 T C -0.551 173.828 174.700 -0.535 0.000 0.963 131 T CA -0.205 61.690 62.100 -0.341 0.000 1.019 131 T CB 0.245 68.995 68.868 -0.197 0.000 0.923 131 T HN 0.170 nan 8.240 nan 0.000 0.468 132 F N 3.280 122.779 119.950 -0.751 0.000 2.440 132 F HA 0.771 5.298 4.527 0.000 0.000 0.328 132 F C -0.016 175.377 175.800 -0.678 0.000 1.070 132 F CA -1.121 56.278 58.000 -1.002 0.000 1.011 132 F CB 1.128 39.201 39.000 -1.545 0.000 1.226 132 F HN 0.582 nan 8.300 nan 0.000 0.491 133 F N -0.933 118.819 119.950 -0.330 0.000 2.719 133 F HA 0.578 5.105 4.527 0.000 0.000 0.309 133 F C -2.062 173.656 175.800 -0.137 0.000 1.138 133 F CA -1.529 56.343 58.000 -0.213 0.000 0.943 133 F CB 1.017 39.884 39.000 -0.222 0.000 1.304 133 F HN 0.137 nan 8.300 nan 0.000 0.445 134 L N 3.065 124.361 121.223 0.121 0.000 2.270 134 L HA 0.414 4.754 4.340 0.000 0.000 0.286 134 L C 0.447 177.375 176.870 0.097 0.000 1.059 134 L CA -0.634 54.241 54.840 0.059 0.000 0.839 134 L CB 1.233 43.354 42.059 0.103 0.000 1.221 134 L HN 0.950 nan 8.230 nan 0.000 0.431 135 T N -0.593 113.975 114.554 0.023 0.000 2.748 135 T HA 0.058 4.408 4.350 0.000 0.000 0.304 135 T C 0.624 175.347 174.700 0.039 0.000 1.041 135 T CA -0.460 61.625 62.100 -0.025 0.000 1.033 135 T CB 1.169 69.822 68.868 -0.359 0.000 0.995 135 T HN 0.476 nan 8.240 nan 0.000 0.536 136 Q N 0.022 119.873 119.800 0.084 0.000 2.188 136 Q HA 0.231 4.571 4.340 0.000 0.000 0.212 136 Q C 1.376 177.462 176.000 0.143 0.000 0.846 136 Q CA 0.424 56.302 55.803 0.125 0.000 0.989 136 Q CB 0.451 29.269 28.738 0.133 0.000 1.114 136 Q HN 1.227 nan 8.270 nan 0.000 0.488 137 G N 1.268 110.137 108.800 0.114 0.000 2.305 137 G HA2 -0.207 3.753 3.960 0.000 0.000 0.287 137 G HA3 -0.207 3.753 3.960 0.000 0.000 0.287 137 G C 0.110 175.098 174.900 0.147 0.000 1.036 137 G CA 0.604 45.787 45.100 0.138 0.000 0.887 137 G HN 0.588 nan 8.290 nan 0.000 0.505 138 A N -1.289 121.665 122.820 0.223 0.000 2.599 138 A HA 0.866 5.186 4.320 0.000 0.000 0.290 138 A C -0.590 177.078 177.584 0.141 0.000 1.101 138 A CA -0.749 51.375 52.037 0.146 0.000 0.674 138 A CB 1.124 20.201 19.000 0.129 0.000 1.277 138 A HN 0.777 nan 8.150 nan 0.000 0.419 139 L N 0.586 121.816 121.223 0.012 0.000 2.330 139 L HA 0.512 4.852 4.340 0.000 0.000 0.271 139 L C -0.412 176.390 176.870 -0.114 0.000 1.013 139 L CA -0.848 53.936 54.840 -0.094 0.000 0.816 139 L CB 1.536 43.492 42.059 -0.172 0.000 1.287 139 L HN 0.669 nan 8.230 nan 0.000 0.435 140 L N 2.364 123.481 121.223 -0.177 0.000 2.485 140 L HA 0.019 4.359 4.340 0.000 0.000 0.275 140 L C 0.960 177.710 176.870 -0.200 0.000 1.207 140 L CA 0.359 55.029 54.840 -0.283 0.000 0.855 140 L CB -0.092 41.805 42.059 -0.269 0.000 1.114 140 L HN 0.760 nan 8.230 nan 0.000 0.485 141 N N 0.665 119.217 118.700 -0.248 0.000 2.829 141 N HA -0.199 4.541 4.740 0.000 0.000 0.250 141 N C -0.671 174.805 175.510 -0.055 0.000 1.090 141 N CA 1.146 54.145 53.050 -0.084 0.000 0.781 141 N CB -0.798 37.672 38.487 -0.029 0.000 1.124 141 N HN 0.840 nan 8.380 nan 0.000 0.559 142 D N -0.534 119.830 120.400 -0.059 0.000 2.419 142 D HA 0.352 4.992 4.640 0.000 0.000 0.234 142 D C 1.333 177.634 176.300 0.003 0.000 1.014 142 D CA -0.385 53.612 54.000 -0.005 0.000 0.919 142 D CB 0.942 41.761 40.800 0.030 0.000 1.366 142 D HN 0.160 nan 8.370 nan 0.000 0.490 143 K N 1.145 121.531 120.400 -0.023 0.000 2.211 143 K HA -0.181 4.139 4.320 0.000 0.000 0.204 143 K C 0.902 177.426 176.600 -0.127 0.000 1.047 143 K CA 1.169 57.400 56.287 -0.094 0.000 0.935 143 K CB -0.206 32.187 32.500 -0.178 0.000 0.728 143 K HN 0.488 nan 8.250 nan 0.000 0.452 144 H N 1.082 120.152 119.070 0.001 0.000 2.563 144 H HA 0.023 4.579 4.556 0.000 0.000 0.272 144 H C 1.732 177.074 175.328 0.023 0.000 1.005 144 H CA 1.237 57.286 56.048 0.002 0.000 1.171 144 H CB 0.331 30.083 29.762 -0.016 0.000 1.351 144 H HN 0.506 nan 8.280 nan 0.000 0.602 145 S N -0.285 115.475 115.700 0.101 0.000 2.593 145 S HA -0.062 4.408 4.470 0.000 0.000 0.217 145 S C 0.702 175.389 174.600 0.144 0.000 0.966 145 S CA -0.477 57.783 58.200 0.101 0.000 0.914 145 S CB -0.239 62.966 63.200 0.009 0.000 0.776 145 S HN 0.327 nan 8.310 nan 0.000 0.523 146 N N 1.049 119.810 118.700 0.102 0.000 2.265 146 N HA 0.160 4.900 4.740 0.000 0.000 0.231 146 N C 1.018 176.585 175.510 0.095 0.000 1.266 146 N CA 0.729 53.836 53.050 0.094 0.000 0.862 146 N CB -0.082 38.429 38.487 0.039 0.000 1.100 146 N HN 0.430 nan 8.380 nan 0.000 0.439 147 G N 1.055 109.899 108.800 0.073 0.000 2.468 147 G HA2 -0.319 3.641 3.960 0.000 0.000 0.311 147 G HA3 -0.319 3.641 3.960 0.000 0.000 0.311 147 G C 0.757 175.696 174.900 0.066 0.000 0.942 147 G CA 1.236 46.368 45.100 0.053 0.000 0.893 147 G HN 0.798 nan 8.290 nan 0.000 0.513 148 T N -2.563 112.053 114.554 0.102 0.000 3.308 148 T HA 0.191 4.541 4.350 0.000 0.000 0.255 148 T C 2.036 176.778 174.700 0.071 0.000 1.162 148 T CA 0.713 62.877 62.100 0.107 0.000 1.031 148 T CB 0.255 69.216 68.868 0.154 0.000 0.973 148 T HN 0.415 nan 8.240 nan 0.000 0.544 149 V N 1.570 121.504 119.914 0.033 0.000 2.970 149 V HA -0.177 3.943 4.120 0.000 0.000 0.260 149 V C 2.650 178.748 176.094 0.005 0.000 1.100 149 V CA 1.269 63.569 62.300 0.000 0.000 1.122 149 V CB -0.996 30.809 31.823 -0.029 0.000 0.721 149 V HN 0.688 nan 8.190 nan 0.000 0.483 150 K N 0.300 120.709 120.400 0.014 0.000 2.034 150 K HA -0.300 4.020 4.320 0.000 0.000 0.214 150 K C 1.259 177.847 176.600 -0.020 0.000 1.051 150 K CA 2.095 58.380 56.287 -0.002 0.000 0.931 150 K CB -0.237 32.268 32.500 0.008 0.000 0.715 150 K HN 0.386 nan 8.250 nan 0.000 0.446 151 D N -0.776 119.623 120.400 -0.002 0.000 2.732 151 D HA -0.109 4.531 4.640 0.000 0.000 0.245 151 D C -0.521 175.754 176.300 -0.042 0.000 0.855 151 D CA 1.367 55.360 54.000 -0.012 0.000 1.838 151 D CB -0.626 40.148 40.800 -0.044 0.000 1.321 151 D HN 0.328 nan 8.370 nan 0.000 0.656 152 R N 0.638 121.032 120.500 -0.178 0.000 2.437 152 R HA 0.679 5.020 4.340 0.000 0.000 0.310 152 R C -0.428 175.764 176.300 -0.180 0.000 0.955 152 R CA -0.192 55.686 56.100 -0.370 0.000 0.851 152 R CB 2.242 31.946 30.300 -0.994 0.000 1.161 152 R HN 0.280 nan 8.270 nan 0.000 0.446 153 S N 1.309 117.014 115.700 0.009 0.000 2.588 153 S HA 0.416 4.886 4.470 0.000 0.000 0.269 153 S C -2.551 172.089 174.600 0.066 0.000 1.157 153 S CA -1.220 56.994 58.200 0.022 0.000 0.824 153 S CB 2.123 65.357 63.200 0.056 0.000 1.126 153 S HN 0.251 nan 8.310 nan 0.000 0.464 154 P HA 0.140 nan 4.420 nan 0.000 0.233 154 P C 0.375 177.554 177.300 -0.201 0.000 1.167 154 P CA 0.998 63.987 63.100 -0.185 0.000 0.770 154 P CB -0.293 31.201 31.700 -0.343 0.000 0.837 155 H N -2.449 116.689 119.070 0.114 0.000 2.592 155 H HA 0.212 4.768 4.556 0.000 0.000 0.265 155 H C 0.868 176.250 175.328 0.091 0.000 0.955 155 H CA -0.412 55.691 56.048 0.091 0.000 1.175 155 H CB 0.059 29.869 29.762 0.080 0.000 1.433 155 H HN -0.136 nan 8.280 nan 0.000 0.537 156 R N 2.492 123.102 120.500 0.183 0.000 2.458 156 R HA 0.053 4.393 4.340 0.000 0.000 0.303 156 R C -0.303 176.046 176.300 0.081 0.000 1.013 156 R CA 0.302 56.490 56.100 0.147 0.000 1.026 156 R CB 0.104 30.533 30.300 0.215 0.000 0.948 156 R HN 0.304 nan 8.270 nan 0.000 0.417 157 T N 1.471 116.033 114.554 0.013 0.000 2.893 157 T HA 0.445 4.795 4.350 0.000 0.000 0.291 157 T C -0.864 173.705 174.700 -0.217 0.000 1.028 157 T CA -1.064 60.995 62.100 -0.070 0.000 0.995 157 T CB 1.329 70.224 68.868 0.045 0.000 1.051 157 T HN 0.332 nan 8.240 nan 0.000 0.470 158 L N 3.385 124.410 121.223 -0.330 0.000 2.281 158 L HA 0.666 5.006 4.340 0.000 0.000 0.285 158 L C -0.645 175.843 176.870 -0.636 0.000 1.074 158 L CA -0.090 54.509 54.840 -0.402 0.000 0.817 158 L CB -0.084 41.800 42.059 -0.292 0.000 1.168 158 L HN 0.813 nan 8.230 nan 0.000 0.434 159 M N 3.458 122.547 119.600 -0.852 0.000 2.691 159 M HA 0.667 5.147 4.480 0.000 0.000 0.293 159 M C -0.464 174.960 176.300 -1.460 0.000 1.259 159 M CA -0.708 54.002 55.300 -0.984 0.000 0.827 159 M CB 2.482 34.625 32.600 -0.762 0.000 1.753 159 M HN 0.649 nan 8.290 nan 0.000 0.465 160 S N 0.091 115.152 115.700 -1.066 0.000 2.588 160 S HA 0.902 5.372 4.470 0.000 0.000 0.275 160 S C -0.891 173.437 174.600 -0.454 0.000 1.130 160 S CA -0.798 56.764 58.200 -1.065 0.000 0.855 160 S CB 1.805 64.010 63.200 -1.659 0.000 1.116 160 S HN 1.125 nan 8.310 nan 0.000 0.472 161 C N -1.233 117.913 119.300 -0.256 0.000 3.323 161 C HA 0.884 5.344 4.460 0.000 0.000 0.324 161 C C -3.219 171.654 174.990 -0.195 0.000 1.428 161 C CA -2.041 56.891 59.018 -0.144 0.000 1.368 161 C CB 0.500 28.247 27.740 0.011 0.000 1.731 161 C HN 0.670 nan 8.230 nan 0.000 0.455 162 P HA 0.260 nan 4.420 nan 0.000 0.271 162 P C 0.092 177.315 177.300 -0.130 0.000 1.218 162 P CA 0.104 63.129 63.100 -0.125 0.000 0.780 162 P CB 0.363 32.010 31.700 -0.088 0.000 0.901 163 V N 0.063 119.901 119.914 -0.126 0.000 2.814 163 V HA 0.290 4.410 4.120 0.000 0.000 0.307 163 V C 1.570 177.571 176.094 -0.155 0.000 1.089 163 V CA 0.596 62.811 62.300 -0.143 0.000 1.212 163 V CB -0.964 30.788 31.823 -0.118 0.000 0.912 163 V HN 0.996 nan 8.190 nan 0.000 0.497 164 G N 2.251 110.957 108.800 -0.157 0.000 2.225 164 G HA2 -0.229 3.731 3.960 0.000 0.000 0.254 164 G HA3 -0.229 3.731 3.960 0.000 0.000 0.254 164 G C 0.021 174.847 174.900 -0.124 0.000 0.988 164 G CA 0.412 45.422 45.100 -0.149 0.000 0.625 164 G HN 0.936 nan 8.290 nan 0.000 0.527 165 E N 0.751 120.878 120.200 -0.122 0.000 2.313 165 E HA 0.593 4.943 4.350 0.000 0.000 0.272 165 E C 0.664 177.184 176.600 -0.133 0.000 1.038 165 E CA -0.147 56.188 56.400 -0.107 0.000 0.863 165 E CB 1.270 30.917 29.700 -0.089 0.000 1.060 165 E HN 0.641 nan 8.360 nan 0.000 0.402 166 A N 4.456 127.203 122.820 -0.122 0.000 2.520 166 A HA 0.168 4.488 4.320 0.000 0.000 0.245 166 A C -2.038 175.430 177.584 -0.193 0.000 1.072 166 A CA -1.117 50.827 52.037 -0.155 0.000 0.761 166 A CB -0.311 18.617 19.000 -0.120 0.000 1.004 166 A HN 0.349 nan 8.150 nan 0.000 0.499 167 P HA 0.110 nan 4.420 nan 0.000 0.270 167 P C 0.015 177.237 177.300 -0.131 0.000 1.242 167 P CA 0.417 63.317 63.100 -0.334 0.000 0.768 167 P CB 1.370 32.466 31.700 -1.008 0.000 0.820 168 S N 3.563 119.213 115.700 -0.083 0.000 4.341 168 S HA 0.208 4.678 4.470 0.000 0.000 0.220 168 S C 0.673 175.065 174.600 -0.346 0.000 1.133 168 S CA -0.211 57.759 58.200 -0.384 0.000 1.679 168 S CB -0.726 62.260 63.200 -0.356 0.000 1.237 168 S HN 0.400 nan 8.310 nan 0.000 0.744 169 Y N 2.209 122.480 120.300 -0.047 0.000 4.839 169 Y HA -0.297 4.253 4.550 0.000 0.000 0.211 169 Y C 1.293 177.186 175.900 -0.011 0.000 0.979 169 Y CA 1.252 59.334 58.100 -0.030 0.000 1.868 169 Y CB -1.560 36.866 38.460 -0.056 0.000 1.589 169 Y HN 0.709 nan 8.280 nan 0.000 0.537 170 N N -1.625 117.129 118.700 0.090 0.000 2.118 170 N HA 0.087 4.827 4.740 0.000 0.000 0.226 170 N C -0.631 174.911 175.510 0.053 0.000 1.305 170 N CA 0.245 53.331 53.050 0.058 0.000 0.890 170 N CB 0.248 38.750 38.487 0.025 0.000 1.118 170 N HN 0.042 nan 8.380 nan 0.000 0.511 171 S N 0.950 116.714 115.700 0.108 0.000 2.480 171 S HA 0.317 4.787 4.470 0.000 0.000 0.286 171 S C -0.213 174.413 174.600 0.045 0.000 1.180 171 S CA -0.758 57.515 58.200 0.121 0.000 1.075 171 S CB 2.052 65.452 63.200 0.333 0.000 0.996 171 S HN 0.233 nan 8.310 nan 0.000 0.487 172 R N 2.295 122.751 120.500 -0.073 0.000 2.308 172 R HA 0.261 4.601 4.340 0.000 0.000 0.305 172 R C -0.848 175.382 176.300 -0.117 0.000 1.053 172 R CA -0.479 55.572 56.100 -0.081 0.000 0.957 172 R CB 0.364 30.568 30.300 -0.159 0.000 1.022 172 R HN 0.606 nan 8.270 nan 0.000 0.461 173 F N 4.213 124.083 119.950 -0.133 0.000 2.495 173 F HA 0.082 4.609 4.527 0.000 0.000 0.365 173 F C 0.659 176.369 175.800 -0.150 0.000 1.090 173 F CA 0.335 58.246 58.000 -0.147 0.000 1.235 173 F CB 0.941 39.889 39.000 -0.087 0.000 1.119 173 F HN 0.646 nan 8.300 nan 0.000 0.562 174 E N 2.445 122.013 120.200 -1.053 0.000 2.279 174 E HA 0.174 4.524 4.350 0.000 0.000 0.199 174 E C -0.166 175.967 176.600 -0.778 0.000 0.893 174 E CA 0.272 56.268 56.400 -0.672 0.000 0.978 174 E CB 0.643 30.094 29.700 -0.415 0.000 0.964 174 E HN 0.487 nan 8.360 nan 0.000 0.486 175 S N -0.266 114.765 115.700 -1.115 0.000 2.565 175 S HA 0.299 4.770 4.470 0.000 0.000 0.274 175 S C -1.234 173.154 174.600 -0.352 0.000 1.144 175 S CA -0.615 57.283 58.200 -0.503 0.000 0.849 175 S CB 1.678 64.720 63.200 -0.263 0.000 1.103 175 S HN -0.067 nan 8.310 nan 0.000 0.455 176 V N 2.491 122.403 119.914 -0.004 0.000 2.508 176 V HA 0.735 4.855 4.120 0.000 0.000 0.281 176 V C 0.399 176.420 176.094 -0.121 0.000 1.041 176 V CA 0.440 62.753 62.300 0.022 0.000 1.016 176 V CB 0.270 32.145 31.823 0.087 0.000 0.984 176 V HN 1.042 nan 8.190 nan 0.000 0.478 177 A N 5.488 128.227 122.820 -0.135 0.000 2.565 177 A HA 0.570 4.891 4.320 0.000 0.000 0.298 177 A C -0.392 177.132 177.584 -0.099 0.000 1.062 177 A CA -0.702 51.189 52.037 -0.244 0.000 0.723 177 A CB 0.999 19.868 19.000 -0.219 0.000 1.282 177 A HN 1.003 nan 8.150 nan 0.000 0.400 178 W N 1.288 122.590 121.300 0.003 0.000 3.005 178 W HA 0.556 5.216 4.660 0.000 0.000 0.374 178 W C -0.006 176.536 176.519 0.038 0.000 1.076 178 W CA 0.296 57.653 57.345 0.020 0.000 1.794 178 W CB 0.201 29.672 29.460 0.018 0.000 1.113 178 W HN 0.908 nan 8.180 nan 0.000 0.584 179 S N 0.864 116.615 115.700 0.084 0.000 2.535 179 S HA 0.714 5.184 4.470 0.000 0.000 0.272 179 S C -1.155 173.431 174.600 -0.024 0.000 1.149 179 S CA -0.023 58.254 58.200 0.127 0.000 0.888 179 S CB 1.371 64.706 63.200 0.225 0.000 1.110 179 S HN 0.382 nan 8.310 nan 0.000 0.463 180 A N 2.050 124.891 122.820 0.035 0.000 2.602 180 A HA 0.950 5.270 4.320 0.000 0.000 0.290 180 A C -0.633 176.923 177.584 -0.048 0.000 1.114 180 A CA -0.409 51.626 52.037 -0.002 0.000 0.683 180 A CB 1.398 20.425 19.000 0.046 0.000 1.281 180 A HN 1.391 nan 8.150 nan 0.000 0.416 181 S N -1.220 114.433 115.700 -0.078 0.000 2.596 181 S HA 0.913 5.383 4.470 0.000 0.000 0.270 181 S C -1.161 173.388 174.600 -0.084 0.000 1.155 181 S CA 0.315 58.394 58.200 -0.201 0.000 0.827 181 S CB 1.633 64.752 63.200 -0.136 0.000 1.130 181 S HN 2.597 nan 8.310 nan 0.000 0.467 182 A N 0.663 123.430 122.820 -0.087 0.000 2.605 182 A HA 0.829 5.149 4.320 0.000 0.000 0.294 182 A C -0.808 176.846 177.584 0.117 0.000 1.062 182 A CA -0.214 51.764 52.037 -0.099 0.000 0.682 182 A CB 0.467 19.039 19.000 -0.713 0.000 1.278 182 A HN 2.247 nan 8.150 nan 0.000 0.410 183 c N -0.523 118.256 118.600 0.298 0.000 3.303 183 c HA 0.811 5.381 4.570 0.000 0.000 0.340 183 c C -0.856 173.395 174.090 0.267 0.000 1.274 183 c CA -0.762 55.796 56.329 0.383 0.000 1.234 183 c CB 0.450 43.108 42.510 0.245 0.000 1.532 183 c HN 1.347 nan 8.230 nan 0.000 0.483 184 H N 0.775 119.754 119.070 -0.152 0.000 2.466 184 H HA 0.551 5.107 4.556 0.000 0.000 0.338 184 H C 0.544 175.761 175.328 -0.186 0.000 1.091 184 H CA 0.165 55.919 56.048 -0.489 0.000 1.207 184 H CB 1.449 30.505 29.762 -1.177 0.000 1.466 184 H HN 0.836 nan 8.280 nan 0.000 0.493 185 D N 2.586 122.857 120.400 -0.215 0.000 2.349 185 D HA 0.137 4.777 4.640 0.000 0.000 0.214 185 D C 1.438 177.734 176.300 -0.007 0.000 1.063 185 D CA 0.596 54.574 54.000 -0.035 0.000 0.847 185 D CB 0.391 41.195 40.800 0.006 0.000 0.933 185 D HN 0.857 nan 8.370 nan 0.000 0.513 186 G N -0.845 108.012 108.800 0.096 0.000 2.259 186 G HA2 -0.292 3.668 3.960 0.000 0.000 0.217 186 G HA3 -0.292 3.668 3.960 0.000 0.000 0.217 186 G C 1.154 175.945 174.900 -0.182 0.000 1.001 186 G CA 0.445 45.524 45.100 -0.034 0.000 0.627 186 G HN 0.391 nan 8.290 nan 0.000 0.501 187 T N 0.023 114.478 114.554 -0.165 0.000 3.111 187 T HA 0.506 4.856 4.350 0.000 0.000 0.236 187 T C 1.004 175.545 174.700 -0.265 0.000 0.984 187 T CA 1.663 63.685 62.100 -0.130 0.000 1.195 187 T CB 0.223 69.071 68.868 -0.034 0.000 0.929 187 T HN 1.253 nan 8.240 nan 0.000 0.431 188 S N -1.007 114.256 115.700 -0.729 0.000 2.705 188 S HA 0.580 5.050 4.470 0.000 0.000 0.280 188 S C -1.963 171.953 174.600 -1.140 0.000 1.174 188 S CA -1.270 56.388 58.200 -0.904 0.000 0.823 188 S CB 0.841 63.670 63.200 -0.617 0.000 1.162 188 S HN 0.407 nan 8.310 nan 0.000 0.487 189 W N 1.023 122.033 121.300 -0.483 0.000 2.238 189 W HA 0.546 5.206 4.660 0.000 0.000 0.321 189 W C -0.181 176.220 176.519 -0.196 0.000 1.293 189 W CA -0.223 57.012 57.345 -0.184 0.000 1.204 189 W CB 0.699 30.201 29.460 0.071 0.000 1.167 189 W HN 0.523 nan 8.180 nan 0.000 0.553 190 L N 5.116 126.481 121.223 0.236 0.000 2.287 190 L HA 0.594 4.934 4.340 0.000 0.000 0.287 190 L C 0.125 177.097 176.870 0.169 0.000 1.022 190 L CA -0.167 54.799 54.840 0.211 0.000 0.814 190 L CB 0.813 42.989 42.059 0.195 0.000 1.217 190 L HN 0.388 nan 8.230 nan 0.000 0.420 191 T N 3.023 117.634 114.554 0.094 0.000 2.856 191 T HA 0.730 5.080 4.350 0.000 0.000 0.283 191 T C -0.219 174.465 174.700 -0.027 0.000 1.008 191 T CA -0.542 61.559 62.100 0.002 0.000 0.997 191 T CB 1.268 70.119 68.868 -0.028 0.000 0.992 191 T HN 0.484 nan 8.240 nan 0.000 0.454 192 I N 2.003 122.537 120.570 -0.060 0.000 2.439 192 I HA 0.572 4.742 4.170 0.000 0.000 0.283 192 I C 0.343 176.394 176.117 -0.111 0.000 1.023 192 I CA -0.814 60.435 61.300 -0.085 0.000 1.100 192 I CB 1.784 39.732 38.000 -0.087 0.000 1.238 192 I HN 0.975 nan 8.210 nan 0.000 0.445 193 G N 7.231 115.947 108.800 -0.140 0.000 2.626 193 G HA2 0.741 4.701 3.960 0.000 0.000 0.304 193 G HA3 0.741 4.701 3.960 0.000 0.000 0.304 193 G C -0.901 173.843 174.900 -0.259 0.000 1.385 193 G CA -0.385 44.603 45.100 -0.186 0.000 0.957 193 G HN 0.450 nan 8.290 nan 0.000 0.504 194 I N 1.877 122.213 120.570 -0.390 0.000 2.336 194 I HA 0.533 4.703 4.170 0.000 0.000 0.292 194 I C 0.406 175.917 176.117 -1.010 0.000 0.991 194 I CA -0.242 60.694 61.300 -0.606 0.000 1.227 194 I CB 1.905 39.508 38.000 -0.661 0.000 1.366 194 I HN 0.480 nan 8.210 nan 0.000 0.466 195 S N 3.275 118.527 115.700 -0.747 0.000 2.840 195 S HA 0.961 5.431 4.470 0.000 0.000 0.307 195 S C -0.369 174.130 174.600 -0.169 0.000 1.180 195 S CA 0.153 57.957 58.200 -0.659 0.000 0.846 195 S CB 1.684 64.710 63.200 -0.289 0.000 1.233 195 S HN 1.156 nan 8.310 nan 0.000 0.548 196 G N 1.283 110.166 108.800 0.138 0.000 2.631 196 G HA2 -0.003 3.957 3.960 0.000 0.000 0.504 196 G HA3 -0.003 3.957 3.960 0.000 0.000 0.504 196 G C -3.398 171.706 174.900 0.340 0.000 1.306 196 G CA -0.578 44.634 45.100 0.188 0.000 0.897 196 G HN 0.680 nan 8.290 nan 0.000 0.520 197 P HA 0.340 nan 4.420 nan 0.000 0.274 197 P C 0.324 177.705 177.300 0.136 0.000 1.231 197 P CA -0.273 62.902 63.100 0.125 0.000 0.790 197 P CB 0.550 32.289 31.700 0.064 0.000 0.951 198 D N 1.121 121.538 120.400 0.027 0.000 2.158 198 D HA -0.180 4.460 4.640 0.000 0.000 0.197 198 D C 1.208 177.517 176.300 0.015 0.000 0.995 198 D CA 1.597 55.588 54.000 -0.015 0.000 0.846 198 D CB -0.565 40.177 40.800 -0.097 0.000 0.941 198 D HN 0.525 nan 8.370 nan 0.000 0.456 199 N N -0.564 118.141 118.700 0.009 0.000 2.383 199 N HA 0.090 4.830 4.740 0.000 0.000 0.192 199 N C 0.754 176.270 175.510 0.010 0.000 1.141 199 N CA 0.548 53.596 53.050 -0.003 0.000 0.851 199 N CB 0.402 38.883 38.487 -0.010 0.000 0.976 199 N HN 0.107 nan 8.380 nan 0.000 0.465 200 G N -1.321 107.503 108.800 0.040 0.000 5.569 200 G HA2 0.478 4.438 3.960 0.000 0.000 0.192 200 G HA3 0.478 4.438 3.960 0.000 0.000 0.192 200 G C -0.330 174.610 174.900 0.066 0.000 0.708 200 G CA -0.097 45.028 45.100 0.042 0.000 0.628 200 G HN 0.483 nan 8.290 nan 0.000 0.345 201 A N -0.005 122.879 122.820 0.107 0.000 2.466 201 A HA 0.665 4.985 4.320 0.000 0.000 0.238 201 A C 0.342 177.934 177.584 0.013 0.000 1.074 201 A CA 0.265 52.369 52.037 0.113 0.000 0.774 201 A CB 1.243 20.388 19.000 0.241 0.000 1.015 201 A HN 1.572 nan 8.150 nan 0.000 0.498 202 V N 1.017 120.899 119.914 -0.053 0.000 2.638 202 V HA 0.737 4.857 4.120 0.000 0.000 0.306 202 V C 0.089 176.102 176.094 -0.135 0.000 1.052 202 V CA -0.132 62.130 62.300 -0.063 0.000 0.885 202 V CB 1.466 33.269 31.823 -0.033 0.000 0.999 202 V HN 1.655 nan 8.190 nan 0.000 0.424 203 A N 6.071 128.816 122.820 -0.124 0.000 2.309 203 A HA 0.691 5.011 4.320 0.000 0.000 0.290 203 A C -0.295 177.212 177.584 -0.128 0.000 1.206 203 A CA -0.364 51.577 52.037 -0.160 0.000 0.850 203 A CB 0.641 19.538 19.000 -0.172 0.000 1.118 203 A HN 1.252 nan 8.150 nan 0.000 0.523 204 V N 5.035 124.874 119.914 -0.124 0.000 2.385 204 V HA 0.215 4.335 4.120 0.000 0.000 0.269 204 V C 0.096 176.143 176.094 -0.078 0.000 1.043 204 V CA -0.154 62.095 62.300 -0.085 0.000 0.906 204 V CB 0.709 32.491 31.823 -0.068 0.000 0.995 204 V HN 0.699 nan 8.190 nan 0.000 0.467 205 L N 5.806 126.992 121.223 -0.061 0.000 2.275 205 L HA 0.582 4.922 4.340 0.000 0.000 0.288 205 L C 0.030 176.903 176.870 0.006 0.000 1.046 205 L CA -0.488 54.329 54.840 -0.038 0.000 0.805 205 L CB 1.008 43.037 42.059 -0.051 0.000 1.193 205 L HN 0.559 nan 8.230 nan 0.000 0.426 206 K N 3.319 123.740 120.400 0.035 0.000 2.324 206 K HA 0.409 4.729 4.320 0.000 0.000 0.253 206 K C -1.514 175.180 176.600 0.157 0.000 0.932 206 K CA -0.693 55.640 56.287 0.077 0.000 0.799 206 K CB 2.669 35.199 32.500 0.050 0.000 1.154 206 K HN 0.377 nan 8.250 nan 0.000 0.425 207 Y N 2.863 123.174 120.300 0.018 0.000 2.334 207 Y HA 0.088 4.638 4.550 0.000 0.000 0.336 207 Y C 0.272 176.200 175.900 0.046 0.000 0.960 207 Y CA -0.271 57.843 58.100 0.024 0.000 1.164 207 Y CB 0.856 39.312 38.460 -0.007 0.000 1.155 207 Y HN 0.826 nan 8.280 nan 0.000 0.478 208 N N 4.119 122.708 118.700 -0.184 0.000 2.735 208 N HA -0.216 4.524 4.740 0.000 0.000 0.248 208 N C 0.715 176.243 175.510 0.029 0.000 1.083 208 N CA 1.679 54.677 53.050 -0.087 0.000 0.703 208 N CB -1.177 37.229 38.487 -0.135 0.000 1.005 208 N HN 1.316 nan 8.380 nan 0.000 0.550 209 G N -1.137 107.696 108.800 0.055 0.000 2.234 209 G HA2 -0.313 3.647 3.960 0.000 0.000 0.260 209 G HA3 -0.313 3.647 3.960 0.000 0.000 0.260 209 G C 0.329 175.271 174.900 0.070 0.000 0.987 209 G CA 0.515 45.653 45.100 0.063 0.000 0.625 209 G HN 1.149 nan 8.290 nan 0.000 0.532 210 I N -0.285 120.330 120.570 0.075 0.000 2.359 210 I HA 0.674 4.844 4.170 0.000 0.000 0.294 210 I C 0.672 176.832 176.117 0.072 0.000 0.987 210 I CA -1.327 60.015 61.300 0.070 0.000 1.225 210 I CB 1.048 39.088 38.000 0.067 0.000 1.366 210 I HN 0.042 nan 8.210 nan 0.000 0.466 211 I N 6.085 126.686 120.570 0.051 0.000 2.741 211 I HA -0.055 4.115 4.170 0.000 0.000 0.288 211 I C 1.318 177.454 176.117 0.033 0.000 1.192 211 I CA 0.517 61.839 61.300 0.036 0.000 1.426 211 I CB 0.941 38.953 38.000 0.021 0.000 1.367 211 I HN 0.831 nan 8.210 nan 0.000 0.563 212 T N -0.380 114.190 114.554 0.026 0.000 2.958 212 T HA 0.255 4.605 4.350 0.000 0.000 0.256 212 T C 0.115 174.803 174.700 -0.019 0.000 0.983 212 T CA -0.256 61.848 62.100 0.007 0.000 0.924 212 T CB 0.509 69.381 68.868 0.008 0.000 1.136 212 T HN 0.595 nan 8.240 nan 0.000 0.506 213 D N -0.786 119.601 120.400 -0.023 0.000 2.725 213 D HA 0.499 5.139 4.640 0.000 0.000 0.292 213 D C -1.735 174.539 176.300 -0.044 0.000 1.288 213 D CA -0.117 53.861 54.000 -0.036 0.000 0.784 213 D CB 1.850 42.619 40.800 -0.052 0.000 1.308 213 D HN -0.017 nan 8.370 nan 0.000 0.429 214 T N 0.661 115.186 114.554 -0.048 0.000 2.923 214 T HA 0.671 5.021 4.350 0.000 0.000 0.311 214 T C -0.962 173.705 174.700 -0.055 0.000 1.183 214 T CA -0.379 61.690 62.100 -0.052 0.000 1.020 214 T CB 0.915 69.765 68.868 -0.030 0.000 1.165 214 T HN 0.243 nan 8.240 nan 0.000 0.482 215 I N 3.538 124.067 120.570 -0.068 0.000 2.500 215 I HA 0.353 4.523 4.170 0.000 0.000 0.286 215 I C -0.242 175.892 176.117 0.028 0.000 1.063 215 I CA -1.000 60.276 61.300 -0.039 0.000 1.062 215 I CB 1.912 39.807 38.000 -0.175 0.000 1.223 215 I HN 0.484 nan 8.210 nan 0.000 0.435 216 K N 3.728 124.183 120.400 0.091 0.000 2.143 216 K HA 0.460 4.780 4.320 0.000 0.000 0.272 216 K C 0.166 176.890 176.600 0.206 0.000 1.001 216 K CA -0.597 55.754 56.287 0.106 0.000 0.915 216 K CB 1.631 34.183 32.500 0.087 0.000 1.047 216 K HN 0.404 nan 8.250 nan 0.000 0.458 217 S N 2.080 117.846 115.700 0.110 0.000 2.784 217 S HA -0.101 4.369 4.470 0.000 0.000 0.322 217 S C 0.165 174.825 174.600 0.100 0.000 1.234 217 S CA -0.259 57.950 58.200 0.015 0.000 1.064 217 S CB -0.142 63.028 63.200 -0.049 0.000 0.787 217 S HN 0.819 nan 8.310 nan 0.000 0.506 218 W N 5.649 126.967 121.300 0.032 0.000 3.220 218 W HA 0.507 5.167 4.660 0.000 0.000 0.328 218 W C 1.003 177.523 176.519 0.000 0.000 1.205 218 W CA -0.664 56.691 57.345 0.017 0.000 1.773 218 W CB 0.257 29.730 29.460 0.021 0.000 1.086 218 W HN 0.497 nan 8.180 nan 0.000 0.622 219 R N 0.964 121.238 120.500 -0.376 0.000 2.541 219 R HA 0.058 4.398 4.340 0.000 0.000 0.332 219 R C 0.085 176.278 176.300 -0.178 0.000 0.951 219 R CA 0.025 55.970 56.100 -0.259 0.000 1.136 219 R CB -0.666 29.403 30.300 -0.384 0.000 1.449 219 R HN 0.108 nan 8.270 nan 0.000 0.531 220 N N 1.555 120.164 118.700 -0.152 0.000 2.714 220 N HA -0.208 4.532 4.740 0.000 0.000 0.250 220 N C -0.506 174.948 175.510 -0.095 0.000 1.117 220 N CA 0.933 53.930 53.050 -0.087 0.000 0.719 220 N CB -1.360 37.097 38.487 -0.049 0.000 1.081 220 N HN 0.222 nan 8.380 nan 0.000 0.557 221 N N 0.729 119.345 118.700 -0.140 0.000 2.750 221 N HA 0.321 5.061 4.740 0.000 0.000 0.253 221 N C -0.246 175.208 175.510 -0.093 0.000 1.408 221 N CA -0.407 52.576 53.050 -0.111 0.000 0.780 221 N CB -0.196 38.219 38.487 -0.121 0.000 1.191 221 N HN 0.274 nan 8.380 nan 0.000 0.511 222 I N 0.505 121.054 120.570 -0.036 0.000 7.004 222 I HA -0.324 3.846 4.170 0.000 0.000 0.126 222 I C -0.092 176.080 176.117 0.091 0.000 1.826 222 I CA -0.065 61.262 61.300 0.045 0.000 2.066 222 I CB -0.930 37.054 38.000 -0.027 0.000 3.565 222 I HN 0.322 nan 8.210 nan 0.000 0.178 223 L N 5.466 126.722 121.223 0.055 0.000 2.615 223 L HA 0.120 4.460 4.340 0.000 0.000 0.284 223 L C 0.878 177.843 176.870 0.158 0.000 1.237 223 L CA 1.109 55.945 54.840 -0.006 0.000 0.905 223 L CB 0.109 42.145 42.059 -0.038 0.000 1.149 223 L HN 0.563 nan 8.230 nan 0.000 0.499 224 R N 2.452 123.027 120.500 0.125 0.000 2.692 224 R HA 0.693 5.033 4.340 0.000 0.000 0.269 224 R C -0.945 175.446 176.300 0.151 0.000 1.030 224 R CA -0.674 55.539 56.100 0.188 0.000 0.882 224 R CB 1.413 31.866 30.300 0.255 0.000 1.250 224 R HN 0.550 nan 8.270 nan 0.000 0.465 225 T N -1.207 113.428 114.554 0.135 0.000 2.550 225 T HA 0.178 4.528 4.350 0.000 0.000 0.256 225 T C 0.443 175.209 174.700 0.111 0.000 0.866 225 T CA -0.336 61.832 62.100 0.114 0.000 1.163 225 T CB 1.391 70.290 68.868 0.051 0.000 1.460 225 T HN 0.651 nan 8.240 nan 0.000 0.498 226 Q N 0.208 120.045 119.800 0.062 0.000 2.119 226 Q HA 0.004 4.345 4.340 0.000 0.000 0.201 226 Q C -0.132 175.902 176.000 0.056 0.000 0.972 226 Q CA 1.134 56.969 55.803 0.054 0.000 0.847 226 Q CB 0.053 28.795 28.738 0.007 0.000 0.903 226 Q HN 0.617 nan 8.270 nan 0.000 0.433 227 E N 0.119 120.317 120.200 -0.004 0.000 2.586 227 E HA -0.189 4.161 4.350 0.000 0.000 0.259 227 E C -0.414 176.137 176.600 -0.082 0.000 1.107 227 E CA 1.217 57.651 56.400 0.057 0.000 0.754 227 E CB -2.231 27.678 29.700 0.348 0.000 1.335 227 E HN 0.435 nan 8.360 nan 0.000 0.411 228 S N -1.524 113.850 115.700 -0.544 0.000 2.636 228 S HA 0.403 4.873 4.470 0.000 0.000 0.268 228 S C -0.578 173.630 174.600 -0.652 0.000 1.159 228 S CA -0.545 57.328 58.200 -0.545 0.000 0.815 228 S CB 1.682 65.062 63.200 0.300 0.000 1.130 228 S HN 0.236 nan 8.310 nan 0.000 0.471 229 E N 0.491 120.621 120.200 -0.117 0.000 2.413 229 E HA 0.401 4.751 4.350 0.000 0.000 0.263 229 E C 0.712 177.380 176.600 0.115 0.000 1.015 229 E CA -0.694 55.764 56.400 0.097 0.000 0.916 229 E CB -0.093 29.847 29.700 0.401 0.000 0.947 229 E HN 0.825 nan 8.360 nan 0.000 0.440 230 c N 1.817 120.487 118.600 0.117 0.000 2.560 230 c HA 0.764 5.334 4.570 0.000 0.000 0.334 230 c C 0.567 174.796 174.090 0.231 0.000 1.404 230 c CA -0.450 55.980 56.329 0.168 0.000 2.410 230 c CB -0.169 42.429 42.510 0.147 0.000 2.268 230 c HN 0.841 nan 8.230 nan 0.000 0.673 231 A N -0.671 122.311 122.820 0.271 0.000 2.343 231 A HA 0.675 4.995 4.320 0.000 0.000 0.316 231 A C -0.708 177.081 177.584 0.341 0.000 1.104 231 A CA -0.308 51.898 52.037 0.282 0.000 0.768 231 A CB 0.538 19.672 19.000 0.223 0.000 1.213 231 A HN 1.041 nan 8.150 nan 0.000 0.456 232 c N 1.587 120.347 118.600 0.267 0.000 2.382 232 c HA 0.803 5.373 4.570 0.000 0.000 0.327 232 c C -0.195 174.036 174.090 0.234 0.000 1.250 232 c CA -0.401 56.075 56.329 0.245 0.000 1.707 232 c CB 0.922 43.525 42.510 0.154 0.000 2.272 232 c HN 0.664 nan 8.230 nan 0.000 0.506 233 V N 3.554 123.632 119.914 0.273 0.000 2.711 233 V HA 0.443 4.563 4.120 0.000 0.000 0.304 233 V C 0.103 176.301 176.094 0.174 0.000 1.097 233 V CA -0.458 61.967 62.300 0.208 0.000 0.906 233 V CB 1.691 33.642 31.823 0.212 0.000 1.015 233 V HN 0.952 nan 8.190 nan 0.000 0.427 234 N N 3.378 122.142 118.700 0.107 0.000 2.708 234 N HA -0.205 4.535 4.740 0.000 0.000 0.249 234 N C 1.018 176.565 175.510 0.062 0.000 1.097 234 N CA 2.020 55.116 53.050 0.077 0.000 0.710 234 N CB -0.974 37.562 38.487 0.083 0.000 1.032 234 N HN 2.001 nan 8.380 nan 0.000 0.551 235 G N -2.853 105.979 108.800 0.053 0.000 2.143 235 G HA2 -0.240 3.720 3.960 0.000 0.000 0.249 235 G HA3 -0.240 3.720 3.960 0.000 0.000 0.249 235 G C -0.084 174.805 174.900 -0.018 0.000 0.981 235 G CA 0.492 45.601 45.100 0.016 0.000 0.665 235 G HN 0.792 nan 8.290 nan 0.000 0.528 236 S N -0.916 114.783 115.700 -0.002 0.000 2.503 236 S HA 0.722 5.193 4.470 0.000 0.000 0.301 236 S C -0.028 174.435 174.600 -0.228 0.000 1.087 236 S CA -0.401 57.703 58.200 -0.160 0.000 1.042 236 S CB 2.384 65.485 63.200 -0.163 0.000 1.043 236 S HN 0.580 nan 8.310 nan 0.000 0.489 237 c N 2.527 120.875 118.600 -0.420 0.000 2.493 237 c HA 0.781 5.351 4.570 0.000 0.000 0.326 237 c C -0.932 172.863 174.090 -0.492 0.000 1.200 237 c CA -0.797 55.383 56.329 -0.247 0.000 1.739 237 c CB 0.026 42.510 42.510 -0.043 0.000 2.300 237 c HN 0.826 nan 8.230 nan 0.000 0.500 238 F N 0.816 120.866 119.950 0.167 0.000 2.551 238 F HA 0.708 5.235 4.527 0.000 0.000 0.316 238 F C 0.422 176.353 175.800 0.219 0.000 1.089 238 F CA -0.379 57.756 58.000 0.225 0.000 0.915 238 F CB 2.045 41.286 39.000 0.401 0.000 1.186 238 F HN 0.523 nan 8.300 nan 0.000 0.456 239 T N 1.253 116.028 114.554 0.368 0.000 2.812 239 T HA 0.809 5.159 4.350 0.000 0.000 0.294 239 T C -1.894 172.989 174.700 0.306 0.000 1.159 239 T CA -0.521 61.752 62.100 0.287 0.000 1.008 239 T CB 1.650 70.620 68.868 0.171 0.000 1.289 239 T HN 0.350 nan 8.240 nan 0.000 0.514 240 V N 2.981 123.049 119.914 0.257 0.000 2.656 240 V HA 0.659 4.779 4.120 0.000 0.000 0.307 240 V C -0.471 175.791 176.094 0.279 0.000 1.051 240 V CA -0.710 61.735 62.300 0.241 0.000 0.893 240 V CB 1.764 33.688 31.823 0.168 0.000 0.999 240 V HN 0.847 nan 8.190 nan 0.000 0.426 241 M N 2.474 122.307 119.600 0.389 0.000 2.572 241 M HA 0.611 5.091 4.480 0.000 0.000 0.299 241 M C -0.764 175.807 176.300 0.451 0.000 1.205 241 M CA -0.440 55.108 55.300 0.413 0.000 0.876 241 M CB 2.788 35.694 32.600 0.510 0.000 1.728 241 M HN 0.555 nan 8.290 nan 0.000 0.458 242 T N 0.463 115.201 114.554 0.306 0.000 2.876 242 T HA 0.508 4.858 4.350 0.000 0.000 0.289 242 T C -1.554 173.109 174.700 -0.063 0.000 1.014 242 T CA -0.546 61.687 62.100 0.222 0.000 0.986 242 T CB 1.785 70.802 68.868 0.248 0.000 1.021 242 T HN 0.546 nan 8.240 nan 0.000 0.458 243 D N 0.383 120.606 120.400 -0.295 0.000 2.936 243 D HA 0.649 5.289 4.640 0.000 0.000 0.238 243 D C -0.042 176.039 176.300 -0.364 0.000 1.248 243 D CA 0.375 54.061 54.000 -0.523 0.000 0.903 243 D CB 1.677 41.699 40.800 -1.296 0.000 1.544 243 D HN 0.958 nan 8.370 nan 0.000 0.543 244 G N 2.766 111.428 108.800 -0.230 0.000 2.334 244 G HA2 0.068 4.029 3.960 0.000 0.000 0.315 244 G HA3 0.068 4.029 3.960 0.000 0.000 0.315 244 G C -3.029 171.826 174.900 -0.075 0.000 1.284 244 G CA -0.994 44.008 45.100 -0.163 0.000 0.985 244 G HN 0.389 nan 8.290 nan 0.000 0.504 245 P HA 0.265 nan 4.420 nan 0.000 0.271 245 P C 0.965 178.297 177.300 0.054 0.000 1.216 245 P CA 0.448 63.517 63.100 -0.053 0.000 0.776 245 P CB 1.212 32.830 31.700 -0.137 0.000 0.881 246 S N 0.879 116.614 115.700 0.058 0.000 2.562 246 S HA -0.042 4.428 4.470 0.000 0.000 0.221 246 S C 1.285 175.818 174.600 -0.112 0.000 0.975 246 S CA 0.495 58.767 58.200 0.121 0.000 0.918 246 S CB -0.721 62.560 63.200 0.136 0.000 0.772 246 S HN 0.331 nan 8.310 nan 0.000 0.531 247 N N 1.390 119.993 118.700 -0.161 0.000 2.280 247 N HA 0.343 5.083 4.740 0.000 0.000 0.192 247 N C 0.448 175.639 175.510 -0.531 0.000 1.109 247 N CA 0.607 53.531 53.050 -0.210 0.000 0.855 247 N CB 0.864 39.271 38.487 -0.133 0.000 0.974 247 N HN 0.611 nan 8.380 nan 0.000 0.482 248 G N -1.205 107.045 108.800 -0.917 0.000 2.500 248 G HA2 0.108 4.068 3.960 0.000 0.000 0.299 248 G HA3 0.108 4.068 3.960 0.000 0.000 0.299 248 G C -1.604 172.431 174.900 -1.442 0.000 1.242 248 G CA -0.590 43.417 45.100 -1.822 0.000 0.859 248 G HN -0.072 nan 8.290 nan 0.000 0.481 249 Q N 0.442 119.479 119.800 -1.273 0.000 2.263 249 Q HA 0.496 4.836 4.340 0.000 0.000 0.289 249 Q C 0.306 176.180 176.000 -0.210 0.000 1.061 249 Q CA 0.687 56.222 55.803 -0.446 0.000 0.927 249 Q CB 1.080 29.706 28.738 -0.186 0.000 1.154 249 Q HN 0.902 nan 8.270 nan 0.000 0.378 250 A N 2.424 125.177 122.820 -0.112 0.000 2.475 250 A HA 0.682 5.002 4.320 0.000 0.000 0.281 250 A C -0.817 176.296 177.584 -0.785 0.000 1.263 250 A CA -0.487 51.362 52.037 -0.312 0.000 0.776 250 A CB 1.729 20.642 19.000 -0.143 0.000 1.347 250 A HN 0.555 nan 8.150 nan 0.000 0.443 251 S N -0.890 114.408 115.700 -0.670 0.000 2.454 251 S HA 0.722 5.193 4.470 0.000 0.000 0.306 251 S C -1.683 172.643 174.600 -0.457 0.000 1.100 251 S CA -0.328 57.552 58.200 -0.533 0.000 1.087 251 S CB 0.172 63.406 63.200 0.056 0.000 1.019 251 S HN 0.436 nan 8.310 nan 0.000 0.480 252 Y N 2.753 123.156 120.300 0.173 0.000 2.361 252 Y HA 0.570 5.120 4.550 0.000 0.000 0.337 252 Y C 0.248 176.133 175.900 -0.026 0.000 0.965 252 Y CA -1.004 57.157 58.100 0.102 0.000 1.091 252 Y CB 1.596 40.050 38.460 -0.009 0.000 1.182 252 Y HN 0.387 nan 8.280 nan 0.000 0.450 253 K N 3.910 124.377 120.400 0.112 0.000 2.371 253 K HA 0.625 4.945 4.320 0.000 0.000 0.251 253 K C -1.253 175.154 176.600 -0.323 0.000 0.934 253 K CA -0.799 55.314 56.287 -0.290 0.000 0.798 253 K CB 2.780 34.888 32.500 -0.654 0.000 1.204 253 K HN 0.616 nan 8.250 nan 0.000 0.427 254 I N 2.830 123.070 120.570 -0.550 0.000 2.359 254 I HA 0.338 4.508 4.170 0.000 0.000 0.294 254 I C -0.777 174.987 176.117 -0.589 0.000 0.987 254 I CA -0.666 60.347 61.300 -0.477 0.000 1.225 254 I CB 0.631 38.197 38.000 -0.722 0.000 1.366 254 I HN 0.336 nan 8.210 nan 0.000 0.466 255 F N 5.028 124.907 119.950 -0.118 0.000 2.495 255 F HA 0.460 4.987 4.527 0.000 0.000 0.327 255 F C 0.186 175.949 175.800 -0.061 0.000 1.103 255 F CA -0.745 57.199 58.000 -0.093 0.000 0.949 255 F CB 1.607 40.563 39.000 -0.074 0.000 1.142 255 F HN 0.298 nan 8.300 nan 0.000 0.457 256 K N 5.634 126.055 120.400 0.035 0.000 2.235 256 K HA 0.717 5.038 4.320 0.000 0.000 0.266 256 K C -1.118 175.365 176.600 -0.196 0.000 0.980 256 K CA -0.585 55.575 56.287 -0.211 0.000 0.849 256 K CB 0.962 33.404 32.500 -0.097 0.000 1.098 256 K HN 0.814 nan 8.250 nan 0.000 0.445 257 M N 1.632 121.047 119.600 -0.309 0.000 2.550 257 M HA 0.498 4.978 4.480 0.000 0.000 0.292 257 M C -1.406 174.756 176.300 -0.229 0.000 1.221 257 M CA -0.871 54.310 55.300 -0.198 0.000 0.873 257 M CB 2.310 34.834 32.600 -0.127 0.000 1.727 257 M HN 0.450 nan 8.290 nan 0.000 0.459 258 E N 0.935 121.016 120.200 -0.199 0.000 2.246 258 E HA 0.379 4.729 4.350 0.000 0.000 0.266 258 E C -1.227 175.177 176.600 -0.328 0.000 0.880 258 E CA -0.892 55.374 56.400 -0.223 0.000 0.762 258 E CB 2.223 31.821 29.700 -0.171 0.000 1.180 258 E HN 0.713 nan 8.360 nan 0.000 0.416 259 K N 1.351 121.420 120.400 -0.552 0.000 3.012 259 K HA -0.289 4.031 4.320 0.000 0.000 0.259 259 K C 0.634 176.762 176.600 -0.788 0.000 0.989 259 K CA 0.643 56.212 56.287 -1.197 0.000 0.728 259 K CB -1.530 30.492 32.500 -0.797 0.000 1.260 259 K HN 1.102 nan 8.250 nan 0.000 0.480 260 G N 0.313 108.886 108.800 -0.378 0.000 2.155 260 G HA2 -0.379 3.581 3.960 0.000 0.000 0.257 260 G HA3 -0.379 3.581 3.960 0.000 0.000 0.257 260 G C -0.097 174.739 174.900 -0.108 0.000 0.983 260 G CA 0.864 45.902 45.100 -0.104 0.000 0.676 260 G HN 0.430 nan 8.290 nan 0.000 0.528 261 K N 0.387 120.698 120.400 -0.148 0.000 2.292 261 K HA 0.607 4.927 4.320 0.000 0.000 0.257 261 K C 0.394 176.940 176.600 -0.090 0.000 0.940 261 K CA -0.847 55.378 56.287 -0.104 0.000 0.811 261 K CB 1.706 34.145 32.500 -0.101 0.000 1.120 261 K HN 0.009 nan 8.250 nan 0.000 0.428 262 V N 5.342 125.222 119.914 -0.056 0.000 2.485 262 V HA -0.024 4.096 4.120 0.000 0.000 0.287 262 V C 1.106 177.183 176.094 -0.029 0.000 1.022 262 V CA 0.046 62.336 62.300 -0.018 0.000 1.067 262 V CB 0.839 32.693 31.823 0.051 0.000 0.967 262 V HN 0.751 nan 8.190 nan 0.000 0.479 263 V N 1.751 121.639 119.914 -0.044 0.000 3.605 263 V HA 0.497 4.617 4.120 0.000 0.000 0.284 263 V C 0.344 176.417 176.094 -0.036 0.000 1.386 263 V CA 0.364 62.637 62.300 -0.046 0.000 1.053 263 V CB -0.261 31.526 31.823 -0.061 0.000 0.857 263 V HN 0.810 nan 8.190 nan 0.000 0.436 264 K N 0.559 120.939 120.400 -0.033 0.000 2.622 264 K HA 0.565 4.885 4.320 0.000 0.000 0.273 264 K C -1.276 175.264 176.600 -0.100 0.000 0.957 264 K CA 0.417 56.671 56.287 -0.054 0.000 0.861 264 K CB 2.105 34.584 32.500 -0.034 0.000 1.405 264 K HN 0.472 nan 8.250 nan 0.000 0.406 265 S N 0.645 116.228 115.700 -0.194 0.000 2.579 265 S HA 0.793 5.263 4.470 0.000 0.000 0.272 265 S C -1.477 172.888 174.600 -0.392 0.000 1.141 265 S CA -0.707 57.243 58.200 -0.417 0.000 0.843 265 S CB 2.095 64.905 63.200 -0.650 0.000 1.122 265 S HN 0.259 nan 8.310 nan 0.000 0.468 266 V N 1.360 120.978 119.914 -0.494 0.000 2.733 266 V HA 0.483 4.603 4.120 0.000 0.000 0.306 266 V C -0.603 175.227 176.094 -0.441 0.000 1.084 266 V CA -0.590 61.488 62.300 -0.370 0.000 0.905 266 V CB 1.720 33.392 31.823 -0.252 0.000 1.010 266 V HN 1.039 nan 8.190 nan 0.000 0.424 267 E N 4.413 124.408 120.200 -0.342 0.000 2.229 267 E HA 0.425 4.775 4.350 0.000 0.000 0.283 267 E C -0.676 175.777 176.600 -0.245 0.000 1.030 267 E CA -0.530 55.693 56.400 -0.295 0.000 0.836 267 E CB 0.886 30.451 29.700 -0.226 0.000 1.068 267 E HN 0.585 nan 8.360 nan 0.000 0.401 268 L N 3.965 125.015 121.223 -0.289 0.000 2.499 268 L HA 0.025 4.365 4.340 0.000 0.000 0.273 268 L C 0.416 177.271 176.870 -0.025 0.000 1.195 268 L CA 0.071 54.704 54.840 -0.345 0.000 0.882 268 L CB 0.259 42.115 42.059 -0.340 0.000 1.133 268 L HN 0.627 nan 8.230 nan 0.000 0.483 269 D N 3.630 124.096 120.400 0.110 0.000 2.517 269 D HA 0.331 4.971 4.640 0.000 0.000 0.220 269 D C -0.097 176.254 176.300 0.086 0.000 1.158 269 D CA -0.056 54.013 54.000 0.116 0.000 0.992 269 D CB 0.579 41.454 40.800 0.124 0.000 1.058 269 D HN 0.533 nan 8.370 nan 0.000 0.516 270 A N 4.421 127.309 122.820 0.112 0.000 3.297 270 A HA 0.369 4.689 4.320 0.000 0.000 0.304 270 A C -2.493 175.181 177.584 0.150 0.000 0.963 270 A CA -1.125 50.920 52.037 0.014 0.000 0.935 270 A CB 0.428 19.530 19.000 0.170 0.000 1.093 270 A HN 0.295 nan 8.150 nan 0.000 0.480 271 P HA 0.043 nan 4.420 nan 0.000 0.265 271 P C 0.362 177.842 177.300 0.301 0.000 1.193 271 P CA 0.705 63.932 63.100 0.213 0.000 0.765 271 P CB 0.849 32.626 31.700 0.128 0.000 0.823 272 N N 0.144 119.141 118.700 0.495 0.000 2.967 272 N HA -0.196 4.544 4.740 0.000 0.000 0.218 272 N C -0.647 175.274 175.510 0.685 0.000 0.870 272 N CA 1.312 54.679 53.050 0.528 0.000 1.030 272 N CB -1.707 36.956 38.487 0.293 0.000 1.027 272 N HN 0.325 nan 8.380 nan 0.000 0.603 273 Y N 0.240 120.793 120.300 0.421 0.000 2.326 273 Y HA 0.568 5.118 4.550 0.000 0.000 0.324 273 Y C 0.669 176.807 175.900 0.397 0.000 1.291 273 Y CA -0.378 57.934 58.100 0.354 0.000 1.348 273 Y CB 0.830 39.411 38.460 0.202 0.000 1.294 273 Y HN 0.194 nan 8.280 nan 0.000 0.525 274 H N 0.412 119.522 119.070 0.066 0.000 3.017 274 H HA 0.408 4.964 4.556 0.000 0.000 0.340 274 H C -2.102 172.919 175.328 -0.511 0.000 1.014 274 H CA -0.551 55.468 56.048 -0.048 0.000 1.341 274 H CB 0.483 30.440 29.762 0.325 0.000 1.739 274 H HN 0.502 nan 8.280 nan 0.000 0.506 275 Y N 2.911 122.667 120.300 -0.907 0.000 2.335 275 Y HA 0.445 4.995 4.550 0.000 0.000 0.338 275 Y C 0.077 175.847 175.900 -0.217 0.000 0.977 275 Y CA -0.565 57.239 58.100 -0.493 0.000 1.114 275 Y CB 1.912 40.044 38.460 -0.546 0.000 1.182 275 Y HN 0.619 nan 8.280 nan 0.000 0.463 276 E N 0.887 121.148 120.200 0.102 0.000 2.383 276 E HA 0.336 4.687 4.350 0.000 0.000 0.275 276 E C -1.215 175.454 176.600 0.116 0.000 0.918 276 E CA -0.849 55.640 56.400 0.148 0.000 0.764 276 E CB 1.328 31.150 29.700 0.203 0.000 1.252 276 E HN 0.625 nan 8.360 nan 0.000 0.449 277 E N 0.482 120.758 120.200 0.127 0.000 2.183 277 E HA -0.254 4.096 4.350 0.000 0.000 0.196 277 E C -0.912 175.742 176.600 0.090 0.000 1.364 277 E CA 0.098 56.558 56.400 0.099 0.000 0.700 277 E CB -1.515 28.205 29.700 0.034 0.000 1.106 277 E HN 0.334 nan 8.360 nan 0.000 0.347 278 c N 1.421 120.095 118.600 0.124 0.000 2.648 278 c HA 0.127 4.698 4.570 0.000 0.000 0.419 278 c C 1.145 175.315 174.090 0.133 0.000 1.352 278 c CA -0.196 56.215 56.329 0.137 0.000 1.816 278 c CB 0.325 42.933 42.510 0.164 0.000 2.598 278 c HN 0.388 nan 8.230 nan 0.000 0.598 279 S N 2.571 118.354 115.700 0.139 0.000 2.410 279 S HA 0.361 4.831 4.470 0.000 0.000 0.304 279 S C -0.288 174.418 174.600 0.177 0.000 1.095 279 S CA -0.451 57.843 58.200 0.158 0.000 1.089 279 S CB 0.213 63.503 63.200 0.150 0.000 0.968 279 S HN 0.825 nan 8.310 nan 0.000 0.480 280 c N 3.923 122.632 118.600 0.182 0.000 2.411 280 c HA 0.829 5.399 4.570 0.000 0.000 0.330 280 c C -0.460 173.756 174.090 0.211 0.000 1.224 280 c CA -1.017 55.384 56.329 0.120 0.000 1.770 280 c CB -0.286 42.296 42.510 0.121 0.000 2.297 280 c HN 0.935 nan 8.230 nan 0.000 0.507 281 Y N 0.830 121.180 120.300 0.084 0.000 2.534 281 Y HA 0.759 5.309 4.550 0.000 0.000 0.345 281 Y C -3.200 172.723 175.900 0.038 0.000 1.031 281 Y CA -3.066 55.106 58.100 0.120 0.000 1.022 281 Y CB 0.649 39.241 38.460 0.221 0.000 1.292 281 Y HN 0.414 nan 8.280 nan 0.000 0.459 282 P HA 0.279 nan 4.420 nan 0.000 0.278 282 P C -1.187 176.208 177.300 0.158 0.000 1.238 282 P CA -0.242 62.907 63.100 0.082 0.000 0.794 282 P CB 1.048 32.819 31.700 0.119 0.000 0.955 283 N N 1.679 120.393 118.700 0.023 0.000 2.655 283 N HA 0.356 5.096 4.740 0.000 0.000 0.277 283 N C -0.710 174.779 175.510 -0.035 0.000 1.177 283 N CA 0.046 53.118 53.050 0.037 0.000 0.882 283 N CB 0.430 38.974 38.487 0.095 0.000 1.481 283 N HN 0.508 nan 8.380 nan 0.000 0.547 284 A N 2.314 125.123 122.820 -0.019 0.000 2.791 284 A HA 0.101 4.421 4.320 0.000 0.000 0.292 284 A C 1.384 178.948 177.584 -0.035 0.000 1.487 284 A CA 1.865 53.886 52.037 -0.027 0.000 0.760 284 A CB -2.082 16.895 19.000 -0.038 0.000 1.031 284 A HN 2.133 nan 8.150 nan 0.000 0.503 285 G N -2.176 106.607 108.800 -0.028 0.000 2.148 285 G HA2 -0.166 3.794 3.960 0.000 0.000 0.254 285 G HA3 -0.166 3.794 3.960 0.000 0.000 0.254 285 G C -0.201 174.649 174.900 -0.083 0.000 0.981 285 G CA 1.050 46.133 45.100 -0.028 0.000 0.670 285 G HN 1.441 nan 8.290 nan 0.000 0.528 286 E N -1.202 118.914 120.200 -0.141 0.000 2.393 286 E HA 0.664 5.015 4.350 0.000 0.000 0.273 286 E C -1.031 175.341 176.600 -0.380 0.000 0.918 286 E CA -1.135 55.112 56.400 -0.255 0.000 0.773 286 E CB 1.721 31.299 29.700 -0.203 0.000 1.275 286 E HN 0.070 nan 8.360 nan 0.000 0.451 287 I N 1.004 121.181 120.570 -0.655 0.000 2.437 287 I HA 0.272 4.442 4.170 0.000 0.000 0.298 287 I C -0.182 175.440 176.117 -0.824 0.000 0.984 287 I CA -0.048 60.774 61.300 -0.797 0.000 1.214 287 I CB 1.918 39.244 38.000 -1.123 0.000 1.365 287 I HN 0.333 nan 8.210 nan 0.000 0.469 288 T N 4.603 118.694 114.554 -0.772 0.000 2.841 288 T HA 0.473 4.823 4.350 0.000 0.000 0.285 288 T C -1.053 173.373 174.700 -0.458 0.000 0.991 288 T CA -0.348 61.374 62.100 -0.629 0.000 0.966 288 T CB 0.787 69.181 68.868 -0.789 0.000 0.962 288 T HN 0.510 nan 8.240 nan 0.000 0.438 289 c N 3.355 121.905 118.600 -0.083 0.000 2.408 289 c HA 0.771 5.341 4.570 0.000 0.000 0.321 289 c C 0.047 174.281 174.090 0.240 0.000 1.245 289 c CA -0.814 55.565 56.329 0.083 0.000 1.523 289 c CB 0.721 43.321 42.510 0.150 0.000 2.178 289 c HN 0.690 nan 8.230 nan 0.000 0.488 290 V N 2.680 122.726 119.914 0.220 0.000 2.495 290 V HA 0.639 4.759 4.120 0.000 0.000 0.298 290 V C 0.091 176.267 176.094 0.137 0.000 1.031 290 V CA -0.146 62.285 62.300 0.218 0.000 0.871 290 V CB 1.201 33.146 31.823 0.203 0.000 0.988 290 V HN 1.144 nan 8.190 nan 0.000 0.432 291 c N 3.250 121.900 118.600 0.083 0.000 3.277 291 c HA 0.734 5.305 4.570 0.000 0.000 0.367 291 c C -0.046 174.022 174.090 -0.037 0.000 1.949 291 c CA -1.025 55.336 56.329 0.053 0.000 1.428 291 c CB 1.949 44.547 42.510 0.147 0.000 2.409 291 c HN 0.916 nan 8.230 nan 0.000 0.460 292 R N 1.233 121.716 120.500 -0.028 0.000 2.439 292 R HA 0.378 4.718 4.340 0.000 0.000 0.310 292 R C -1.723 174.587 176.300 0.016 0.000 0.955 292 R CA -0.034 56.046 56.100 -0.035 0.000 0.853 292 R CB 0.965 31.237 30.300 -0.046 0.000 1.171 292 R HN 0.828 nan 8.270 nan 0.000 0.449 293 D N 3.107 123.511 120.400 0.008 0.000 2.428 293 D HA 0.038 4.678 4.640 0.000 0.000 0.221 293 D C 0.286 176.632 176.300 0.077 0.000 1.123 293 D CA -0.093 53.968 54.000 0.102 0.000 0.869 293 D CB 1.306 42.187 40.800 0.136 0.000 1.032 293 D HN 0.619 nan 8.370 nan 0.000 0.506 294 S N 2.700 118.445 115.700 0.075 0.000 2.597 294 S HA 0.048 4.518 4.470 0.000 0.000 0.224 294 S C 1.110 175.702 174.600 -0.012 0.000 0.955 294 S CA -0.715 57.504 58.200 0.032 0.000 0.933 294 S CB -0.058 63.194 63.200 0.087 0.000 0.788 294 S HN 0.587 nan 8.310 nan 0.000 0.488 295 W N 3.312 124.390 121.300 -0.371 0.000 3.203 295 W HA 0.285 4.945 4.660 0.000 0.000 0.255 295 W C 0.353 176.757 176.519 -0.191 0.000 0.959 295 W CA 1.290 58.382 57.345 -0.421 0.000 2.066 295 W CB -0.122 28.899 29.460 -0.731 0.000 1.143 295 W HN 0.556 nan 8.180 nan 0.000 0.595 296 H N -1.090 117.843 119.070 -0.229 0.000 3.083 296 H HA 0.573 5.129 4.556 0.000 0.000 0.217 296 H C -0.549 174.583 175.328 -0.326 0.000 1.397 296 H CA -1.066 54.748 56.048 -0.390 0.000 1.248 296 H CB -0.138 29.183 29.762 -0.735 0.000 2.199 296 H HN 0.112 nan 8.280 nan 0.000 0.521 297 G N -0.468 108.335 108.800 0.005 0.000 2.744 297 G HA2 0.409 4.369 3.960 0.000 0.000 0.286 297 G HA3 0.409 4.369 3.960 0.000 0.000 0.286 297 G C -0.064 174.799 174.900 -0.061 0.000 1.497 297 G CA -0.550 44.528 45.100 -0.037 0.000 1.070 297 G HN 0.203 nan 8.290 nan 0.000 0.539 298 S N 0.923 116.527 115.700 -0.159 0.000 2.486 298 S HA 0.040 4.510 4.470 0.000 0.000 0.220 298 S C 1.262 175.809 174.600 -0.087 0.000 1.011 298 S CA -0.054 58.028 58.200 -0.197 0.000 0.921 298 S CB -0.052 62.871 63.200 -0.462 0.000 0.785 298 S HN 0.831 nan 8.310 nan 0.000 0.517 299 N N 1.344 120.034 118.700 -0.017 0.000 2.485 299 N HA 0.247 4.987 4.740 0.000 0.000 0.280 299 N C -0.721 174.853 175.510 0.108 0.000 1.205 299 N CA -0.576 52.538 53.050 0.108 0.000 0.959 299 N CB 0.599 39.186 38.487 0.167 0.000 1.206 299 N HN -0.020 nan 8.380 nan 0.000 0.545 300 R N 0.018 120.537 120.500 0.032 0.000 2.368 300 R HA 0.429 4.769 4.340 0.000 0.000 0.302 300 R C -2.156 173.954 176.300 -0.316 0.000 1.002 300 R CA -1.543 54.501 56.100 -0.094 0.000 0.929 300 R CB 1.404 31.654 30.300 -0.082 0.000 1.073 300 R HN 0.546 nan 8.270 nan 0.000 0.464 301 P HA 0.134 nan 4.420 nan 0.000 0.277 301 P C -0.802 176.259 177.300 -0.399 0.000 1.240 301 P CA -0.200 62.104 63.100 -1.327 0.000 0.798 301 P CB 0.765 31.454 31.700 -1.685 0.000 0.979 302 W N 0.418 121.573 121.300 -0.243 0.000 3.031 302 W HA 0.629 5.289 4.660 0.000 0.000 0.337 302 W C -2.313 174.398 176.519 0.320 0.000 1.187 302 W CA -1.284 56.129 57.345 0.114 0.000 1.166 302 W CB 0.962 30.473 29.460 0.085 0.000 1.437 302 W HN -0.000 nan 8.180 nan 0.000 0.551 303 V N 2.140 122.435 119.914 0.635 0.000 2.668 303 V HA 0.444 4.564 4.120 0.000 0.000 0.304 303 V C -0.157 176.237 176.094 0.500 0.000 1.071 303 V CA -0.747 61.835 62.300 0.470 0.000 0.894 303 V CB 1.082 32.986 31.823 0.135 0.000 1.008 303 V HN 0.638 nan 8.190 nan 0.000 0.425 304 S N 3.745 119.774 115.700 0.548 0.000 2.568 304 S HA 1.003 5.473 4.470 0.000 0.000 0.302 304 S C -0.880 173.844 174.600 0.206 0.000 1.082 304 S CA -0.697 57.585 58.200 0.137 0.000 1.009 304 S CB 2.251 65.503 63.200 0.085 0.000 1.069 304 S HN 1.120 nan 8.310 nan 0.000 0.500 305 F N -1.045 118.915 119.950 0.017 0.000 2.686 305 F HA 0.680 5.207 4.527 0.000 0.000 0.311 305 F C -0.632 175.100 175.800 -0.113 0.000 1.128 305 F CA -1.226 56.774 58.000 -0.000 0.000 0.946 305 F CB 0.403 39.416 39.000 0.022 0.000 1.336 305 F HN 0.584 nan 8.300 nan 0.000 0.457 309 N N 0.725 119.511 118.700 0.144 0.000 2.322 309 N HA 0.101 4.841 4.740 0.000 0.000 0.194 309 N C -0.012 175.558 175.510 0.101 0.000 1.126 309 N CA 0.387 53.506 53.050 0.116 0.000 0.845 309 N CB 0.543 39.073 38.487 0.071 0.000 0.976 309 N HN 0.124 nan 8.380 nan 0.000 0.475 310 L N 0.254 121.552 121.223 0.124 0.000 4.496 310 L HA -0.250 4.090 4.340 0.000 0.000 0.419 310 L C -0.415 176.528 176.870 0.122 0.000 1.139 310 L CA 0.734 55.592 54.840 0.030 0.000 0.975 310 L CB -2.130 39.894 42.059 -0.059 0.000 2.099 310 L HN 0.210 nan 8.230 nan 0.000 0.818 311 E N -0.036 120.246 120.200 0.137 0.000 2.257 311 E HA 0.436 4.786 4.350 0.000 0.000 0.278 311 E C -0.131 176.585 176.600 0.194 0.000 1.049 311 E CA -0.111 56.351 56.400 0.104 0.000 0.876 311 E CB 0.512 30.236 29.700 0.039 0.000 1.035 311 E HN 0.386 nan 8.360 nan 0.000 0.419 312 Y N 0.165 120.515 120.300 0.083 0.000 2.602 312 Y HA 0.588 5.138 4.550 0.000 0.000 0.342 312 Y C -0.563 175.420 175.900 0.138 0.000 1.029 312 Y CA -1.253 56.938 58.100 0.152 0.000 1.080 312 Y CB 1.278 39.804 38.460 0.111 0.000 1.284 312 Y HN 0.291 nan 8.280 nan 0.000 0.485 313 Q N 2.464 122.488 119.800 0.373 0.000 2.423 313 Q HA 0.729 5.069 4.340 0.000 0.000 0.278 313 Q C -1.158 175.025 176.000 0.305 0.000 1.097 313 Q CA -1.149 54.836 55.803 0.303 0.000 0.809 313 Q CB 3.506 32.477 28.738 0.388 0.000 1.391 313 Q HN 0.824 nan 8.270 nan 0.000 0.428 314 I N -2.789 117.774 120.570 -0.012 0.000 3.042 314 I HA 1.016 5.186 4.170 0.000 0.000 0.310 314 I C -0.275 175.355 176.117 -0.812 0.000 1.117 314 I CA -0.859 60.242 61.300 -0.330 0.000 1.003 314 I CB 2.474 40.561 38.000 0.145 0.000 1.228 314 I HN 0.686 nan 8.210 nan 0.000 0.443 315 G N 1.248 109.358 108.800 -1.150 0.000 2.320 315 G HA2 0.453 4.413 3.960 0.000 0.000 0.296 315 G HA3 0.453 4.413 3.960 0.000 0.000 0.296 315 G C -2.468 171.810 174.900 -1.036 0.000 1.306 315 G CA -0.635 43.923 45.100 -0.904 0.000 0.836 315 G HN 0.607 nan 8.290 nan 0.000 0.517 316 Y N -0.793 119.153 120.300 -0.590 0.000 2.587 316 Y HA 0.679 5.229 4.550 0.000 0.000 0.337 316 Y C 0.878 176.691 175.900 -0.146 0.000 1.065 316 Y CA -0.898 56.972 58.100 -0.383 0.000 1.126 316 Y CB 1.711 39.940 38.460 -0.385 0.000 1.279 316 Y HN 0.433 nan 8.280 nan 0.000 0.489 317 I N 1.624 122.174 120.570 -0.034 0.000 2.471 317 I HA -0.047 4.123 4.170 0.000 0.000 0.286 317 I C 0.331 176.387 176.117 -0.101 0.000 1.079 317 I CA 0.090 61.247 61.300 -0.239 0.000 1.398 317 I CB 0.618 38.475 38.000 -0.238 0.000 1.403 317 I HN 0.791 nan 8.210 nan 0.000 0.530 318 c N 3.320 121.846 118.600 -0.124 0.000 2.464 318 c HA -0.066 4.504 4.570 0.000 0.000 0.278 318 c C 1.805 175.855 174.090 -0.067 0.000 1.375 318 c CA 0.066 56.360 56.329 -0.057 0.000 1.761 318 c CB -0.766 41.722 42.510 -0.037 0.000 1.944 318 c HN 0.867 nan 8.230 nan 0.000 0.509 319 S N 0.900 116.541 115.700 -0.099 0.000 2.561 319 S HA 0.191 4.661 4.470 0.000 0.000 0.294 319 S C 1.318 175.756 174.600 -0.270 0.000 1.294 319 S CA 0.548 58.656 58.200 -0.153 0.000 1.055 319 S CB 0.655 63.762 63.200 -0.154 0.000 0.819 319 S HN 0.612 nan 8.310 nan 0.000 0.503 320 G N 3.033 111.615 108.800 -0.363 0.000 2.848 320 G HA2 0.096 4.056 3.960 0.000 0.000 0.208 320 G HA3 0.096 4.056 3.960 0.000 0.000 0.208 320 G C 0.210 174.545 174.900 -0.941 0.000 1.152 320 G CA 0.008 44.671 45.100 -0.728 0.000 0.789 320 G HN 0.672 nan 8.290 nan 0.000 0.531 321 V N 2.536 122.138 119.914 -0.519 0.000 2.287 321 V HA 0.244 4.364 4.120 0.000 0.000 0.246 321 V C -0.161 175.725 176.094 -0.347 0.000 1.165 321 V CA -0.778 61.286 62.300 -0.392 0.000 1.088 321 V CB -0.968 30.698 31.823 -0.262 0.000 1.242 321 V HN 0.192 nan 8.190 nan 0.000 0.497 322 F N 2.131 122.022 119.950 -0.099 0.000 2.529 322 F HA 0.312 4.839 4.527 0.000 0.000 0.365 322 F C 1.640 177.361 175.800 -0.132 0.000 1.102 322 F CA 0.275 58.213 58.000 -0.103 0.000 1.271 322 F CB 0.811 39.761 39.000 -0.083 0.000 1.120 322 F HN 0.478 nan 8.300 nan 0.000 0.579 323 G N 1.118 109.952 108.800 0.058 0.000 2.744 323 G HA2 -0.064 3.896 3.960 0.000 0.000 0.211 323 G HA3 -0.064 3.896 3.960 0.000 0.000 0.211 323 G C 0.137 174.991 174.900 -0.077 0.000 1.146 323 G CA 0.046 45.102 45.100 -0.072 0.000 0.787 323 G HN 0.512 nan 8.290 nan 0.000 0.534 324 D N -0.098 120.285 120.400 -0.028 0.000 2.466 324 D HA 0.275 4.915 4.640 0.000 0.000 0.262 324 D C -0.714 175.568 176.300 -0.030 0.000 1.177 324 D CA -0.614 53.360 54.000 -0.043 0.000 1.035 324 D CB 0.962 41.738 40.800 -0.041 0.000 1.105 324 D HN 0.038 nan 8.370 nan 0.000 0.551 325 N N 0.605 119.289 118.700 -0.027 0.000 2.478 325 N HA 0.290 5.030 4.740 0.000 0.000 0.291 325 N C -2.966 172.544 175.510 0.000 0.000 1.090 325 N CA -1.293 51.758 53.050 0.001 0.000 0.911 325 N CB 2.222 40.729 38.487 0.033 0.000 1.546 325 N HN 0.032 nan 8.380 nan 0.000 0.500 326 P HA 0.346 nan 4.420 nan 0.000 0.277 326 P C -0.860 176.432 177.300 -0.014 0.000 1.276 326 P CA -0.019 63.101 63.100 0.033 0.000 0.788 326 P CB 0.636 32.368 31.700 0.053 0.000 1.114 327 R N -2.619 117.865 120.500 -0.027 0.000 2.741 327 R HA 0.588 4.929 4.340 0.000 0.000 0.276 327 R C -3.248 173.007 176.300 -0.076 0.000 1.028 327 R CA -1.845 54.202 56.100 -0.089 0.000 0.865 327 R CB 0.019 30.301 30.300 -0.030 0.000 1.268 327 R HN 0.095 nan 8.270 nan 0.000 0.475 328 P HA 0.230 nan 4.420 nan 0.000 0.279 328 P C -0.948 176.428 177.300 0.128 0.000 1.276 328 P CA -0.721 62.345 63.100 -0.057 0.000 0.801 328 P CB 0.456 32.054 31.700 -0.170 0.000 1.127 329 N N 0.643 119.417 118.700 0.124 0.000 2.416 329 N HA 0.026 4.766 4.740 0.000 0.000 0.246 329 N C -0.173 175.478 175.510 0.235 0.000 1.260 329 N CA 0.348 53.483 53.050 0.141 0.000 0.897 329 N CB -0.414 38.121 38.487 0.080 0.000 1.110 329 N HN 0.362 nan 8.380 nan 0.000 0.439 330 D N -0.167 120.306 120.400 0.121 0.000 2.449 330 D HA 0.373 5.013 4.640 0.000 0.000 0.236 330 D C 0.974 177.258 176.300 -0.026 0.000 1.149 330 D CA 0.700 54.671 54.000 -0.048 0.000 0.878 330 D CB 0.610 41.356 40.800 -0.090 0.000 1.198 330 D HN 0.604 nan 8.370 nan 0.000 0.446 331 G N 0.054 108.755 108.800 -0.166 0.000 2.474 331 G HA2 0.249 4.209 3.960 0.000 0.000 0.234 331 G HA3 0.249 4.209 3.960 0.000 0.000 0.234 331 G C -1.101 173.731 174.900 -0.114 0.000 1.204 331 G CA -0.624 44.449 45.100 -0.046 0.000 0.939 331 G HN 0.352 nan 8.290 nan 0.000 0.491 332 T N 1.146 115.699 114.554 -0.001 0.000 2.761 332 T HA 0.545 4.895 4.350 0.000 0.000 0.296 332 T C 0.811 175.556 174.700 0.075 0.000 0.934 332 T CA 0.579 62.673 62.100 -0.011 0.000 1.091 332 T CB 0.899 69.768 68.868 0.002 0.000 0.896 332 T HN 0.910 nan 8.240 nan 0.000 0.515 340 P HA 0.221 nan 4.420 nan 0.000 0.258 340 P C 0.101 176.996 177.300 -0.675 0.000 1.187 340 P CA -0.071 62.316 63.100 -1.187 0.000 0.767 340 P CB 0.724 31.816 31.700 -1.013 0.000 0.770 341 V N 4.707 124.331 119.914 -0.484 0.000 2.356 341 V HA 0.061 4.181 4.120 0.000 0.000 0.258 341 V C 1.144 177.015 176.094 -0.372 0.000 1.065 341 V CA 0.038 62.110 62.300 -0.380 0.000 0.935 341 V CB -0.193 31.412 31.823 -0.364 0.000 1.061 341 V HN 0.628 nan 8.190 nan 0.000 0.484 345 G N 0.029 108.772 108.800 -0.095 0.000 4.362 345 G HA2 0.277 4.237 3.960 0.000 0.000 0.220 345 G HA3 0.277 4.237 3.960 0.000 0.000 0.220 345 G C 1.063 175.964 174.900 0.002 0.000 0.795 345 G CA 0.514 45.570 45.100 -0.075 0.000 0.920 345 G HN 0.921 nan 8.290 nan 0.000 0.715 346 A N 0.178 123.020 122.820 0.036 0.000 1.883 346 A HA 0.078 4.399 4.320 0.000 0.000 0.217 346 A C 1.980 179.666 177.584 0.170 0.000 1.186 346 A CA 2.426 54.521 52.037 0.097 0.000 0.624 346 A CB -0.431 18.624 19.000 0.092 0.000 0.822 346 A HN 0.935 nan 8.150 nan 0.000 0.444 347 Y N -0.876 119.434 120.300 0.017 0.000 2.382 347 Y HA 0.388 4.938 4.550 0.000 0.000 0.292 347 Y C 1.250 177.177 175.900 0.045 0.000 1.151 347 Y CA 1.017 59.136 58.100 0.032 0.000 1.198 347 Y CB -0.378 38.104 38.460 0.036 0.000 1.195 347 Y HN 0.800 nan 8.280 nan 0.000 0.530 348 G N 0.680 109.387 108.800 -0.156 0.000 2.796 348 G HA2 0.040 4.000 3.960 0.000 0.000 0.571 348 G HA3 0.040 4.000 3.960 0.000 0.000 0.571 348 G C -1.497 173.201 174.900 -0.336 0.000 1.370 348 G CA -0.376 44.603 45.100 -0.201 0.000 0.856 348 G HN 1.019 nan 8.290 nan 0.000 0.538 349 V N -0.156 119.638 119.914 -0.200 0.000 3.098 349 V HA 0.682 4.802 4.120 0.000 0.000 0.294 349 V C 0.221 176.157 176.094 -0.264 0.000 1.351 349 V CA -0.130 62.063 62.300 -0.179 0.000 0.999 349 V CB 1.873 33.684 31.823 -0.020 0.000 1.104 349 V HN 1.304 nan 8.190 nan 0.000 0.438 350 K N 2.907 122.932 120.400 -0.625 0.000 2.448 350 K HA 0.581 4.901 4.320 0.000 0.000 0.278 350 K C 0.038 176.516 176.600 -0.203 0.000 1.009 350 K CA 0.928 56.893 56.287 -0.536 0.000 0.995 350 K CB 0.778 32.707 32.500 -0.951 0.000 0.917 350 K HN 1.057 nan 8.250 nan 0.000 0.481 351 G N 2.310 111.059 108.800 -0.085 0.000 2.749 351 G HA2 0.645 4.605 3.960 0.000 0.000 0.300 351 G HA3 0.645 4.605 3.960 0.000 0.000 0.300 351 G C -1.653 173.291 174.900 0.074 0.000 1.352 351 G CA -0.896 44.209 45.100 0.009 0.000 0.789 351 G HN 0.629 nan 8.290 nan 0.000 0.509 352 F N -1.793 118.074 119.950 -0.138 0.000 2.685 352 F HA 0.906 5.434 4.527 0.000 0.000 0.315 352 F C -0.580 175.119 175.800 -0.168 0.000 1.126 352 F CA -1.435 56.459 58.000 -0.177 0.000 0.950 352 F CB 1.728 40.552 39.000 -0.295 0.000 1.360 352 F HN 0.574 nan 8.300 nan 0.000 0.469 353 S N 0.301 115.898 115.700 -0.172 0.000 2.547 353 S HA 0.678 5.148 4.470 0.000 0.000 0.270 353 S C -1.886 172.712 174.600 -0.003 0.000 1.150 353 S CA -0.662 57.451 58.200 -0.145 0.000 0.850 353 S CB 1.464 64.685 63.200 0.035 0.000 1.118 353 S HN 0.561 nan 8.310 nan 0.000 0.461 354 F N 2.074 122.270 119.950 0.410 0.000 2.444 354 F HA 0.519 5.046 4.527 0.000 0.000 0.342 354 F C 0.240 176.236 175.800 0.327 0.000 1.121 354 F CA -0.754 57.433 58.000 0.311 0.000 0.997 354 F CB 1.507 40.724 39.000 0.362 0.000 1.130 354 F HN 0.364 nan 8.300 nan 0.000 0.454 355 K N 3.755 124.279 120.400 0.207 0.000 2.211 355 K HA 0.418 4.738 4.320 0.000 0.000 0.275 355 K C -2.019 174.476 176.600 -0.176 0.000 1.024 355 K CA -0.364 55.815 56.287 -0.180 0.000 0.887 355 K CB 0.636 32.496 32.500 -1.066 0.000 1.084 355 K HN 0.627 nan 8.250 nan 0.000 0.463 356 Y N 3.985 124.330 120.300 0.076 0.000 2.426 356 Y HA 0.298 4.848 4.550 0.000 0.000 0.325 356 Y C 0.938 176.876 175.900 0.064 0.000 0.989 356 Y CA 0.269 58.437 58.100 0.113 0.000 1.284 356 Y CB 1.732 40.348 38.460 0.259 0.000 1.104 356 Y HN 1.054 nan 8.280 nan 0.000 0.481 357 G N 2.745 111.574 108.800 0.049 0.000 2.596 357 G HA2 -0.406 3.554 3.960 0.000 0.000 0.304 357 G HA3 -0.406 3.554 3.960 0.000 0.000 0.304 357 G C 0.854 175.717 174.900 -0.060 0.000 1.189 357 G CA 0.764 45.867 45.100 0.006 0.000 0.986 357 G HN 0.576 nan 8.290 nan 0.000 0.548 358 N N 2.623 121.335 118.700 0.021 0.000 2.270 358 N HA 0.286 5.026 4.740 0.000 0.000 0.198 358 N C 0.871 176.418 175.510 0.062 0.000 1.117 358 N CA 0.998 54.080 53.050 0.053 0.000 0.845 358 N CB 0.540 39.066 38.487 0.065 0.000 0.980 358 N HN 0.817 nan 8.380 nan 0.000 0.486 359 G N 0.065 108.883 108.800 0.031 0.000 2.461 359 G HA2 0.551 4.511 3.960 0.000 0.000 0.329 359 G HA3 0.551 4.511 3.960 0.000 0.000 0.329 359 G C -0.443 174.491 174.900 0.058 0.000 1.170 359 G CA -0.346 44.642 45.100 -0.187 0.000 0.935 359 G HN -0.041 nan 8.290 nan 0.000 0.492 360 V N -2.184 117.687 119.914 -0.071 0.000 2.789 360 V HA 0.551 4.671 4.120 0.000 0.000 0.311 360 V C -1.273 175.023 176.094 0.336 0.000 1.073 360 V CA -1.411 61.063 62.300 0.290 0.000 0.921 360 V CB 1.777 33.775 31.823 0.292 0.000 1.009 360 V HN 0.751 nan 8.190 nan 0.000 0.426 361 W N 3.450 125.132 121.300 0.636 0.000 2.358 361 W HA 0.713 5.374 4.660 0.000 0.000 0.307 361 W C -0.198 176.428 176.519 0.178 0.000 1.203 361 W CA -0.198 57.477 57.345 0.549 0.000 1.279 361 W CB 1.212 31.139 29.460 0.778 0.000 1.264 361 W HN 0.466 nan 8.180 nan 0.000 0.474 362 I N 4.133 124.834 120.570 0.219 0.000 2.378 362 I HA 0.442 4.612 4.170 0.000 0.000 0.291 362 I C 0.773 176.660 176.117 -0.384 0.000 0.992 362 I CA -0.683 60.524 61.300 -0.156 0.000 1.154 362 I CB 1.252 39.143 38.000 -0.182 0.000 1.315 362 I HN 0.431 nan 8.210 nan 0.000 0.448 363 G N 6.163 114.465 108.800 -0.830 0.000 2.335 363 G HA2 0.747 4.707 3.960 0.000 0.000 0.316 363 G HA3 0.747 4.707 3.960 0.000 0.000 0.316 363 G C -0.723 173.674 174.900 -0.839 0.000 1.129 363 G CA -0.498 44.059 45.100 -0.905 0.000 0.899 363 G HN 0.767 nan 8.290 nan 0.000 0.448 364 R N 0.110 119.923 120.500 -1.145 0.000 2.734 364 R HA 0.657 4.997 4.340 0.000 0.000 0.271 364 R C -0.155 175.602 176.300 -0.906 0.000 1.021 364 R CA -0.813 54.815 56.100 -0.787 0.000 0.893 364 R CB 0.486 30.525 30.300 -0.434 0.000 1.244 364 R HN 0.551 nan 8.270 nan 0.000 0.464 365 T N -0.789 113.551 114.554 -0.357 0.000 2.856 365 T HA 0.147 4.498 4.350 0.000 0.000 0.306 365 T C 0.739 175.359 174.700 -0.133 0.000 1.062 365 T CA -0.404 61.629 62.100 -0.111 0.000 1.083 365 T CB 1.040 69.944 68.868 0.061 0.000 0.984 365 T HN 0.715 nan 8.240 nan 0.000 0.542 366 K N 0.487 120.863 120.400 -0.041 0.000 2.116 366 K HA 0.080 4.401 4.320 0.000 0.000 0.203 366 K C 1.464 178.059 176.600 -0.009 0.000 1.052 366 K CA 0.367 56.632 56.287 -0.036 0.000 0.952 366 K CB -0.032 32.467 32.500 -0.001 0.000 0.729 366 K HN 0.604 nan 8.250 nan 0.000 0.446 367 S N -0.258 115.456 115.700 0.023 0.000 2.585 367 S HA 0.018 4.488 4.470 0.000 0.000 0.273 367 S C 0.943 175.565 174.600 0.037 0.000 1.339 367 S CA -0.248 57.974 58.200 0.037 0.000 1.028 367 S CB 1.208 64.447 63.200 0.065 0.000 0.906 367 S HN 0.116 nan 8.310 nan 0.000 0.528 368 T N 3.205 117.783 114.554 0.039 0.000 3.051 368 T HA 0.122 4.472 4.350 0.000 0.000 0.255 368 T C 1.241 175.969 174.700 0.048 0.000 1.085 368 T CA 0.417 62.539 62.100 0.038 0.000 1.109 368 T CB -0.145 68.744 68.868 0.036 0.000 0.921 368 T HN 0.589 nan 8.240 nan 0.000 0.488 369 N N 0.866 119.605 118.700 0.064 0.000 2.463 369 N HA 0.129 4.869 4.740 0.000 0.000 0.183 369 N C 0.646 176.226 175.510 0.117 0.000 1.064 369 N CA 0.227 53.325 53.050 0.079 0.000 0.879 369 N CB 0.581 39.112 38.487 0.073 0.000 1.148 369 N HN 0.423 nan 8.380 nan 0.000 0.451 370 S N -0.430 115.354 115.700 0.140 0.000 2.697 370 S HA 0.524 4.994 4.470 0.000 0.000 0.289 370 S C -0.503 174.231 174.600 0.223 0.000 1.149 370 S CA -0.913 57.408 58.200 0.203 0.000 0.850 370 S CB 2.048 65.415 63.200 0.278 0.000 1.151 370 S HN -0.043 nan 8.310 nan 0.000 0.491 371 R N 1.313 121.984 120.500 0.285 0.000 3.701 371 R HA 0.462 4.802 4.340 0.000 0.000 0.210 371 R C -0.689 175.850 176.300 0.399 0.000 1.598 371 R CA -0.038 56.243 56.100 0.302 0.000 1.427 371 R CB -0.005 30.464 30.300 0.281 0.000 1.339 371 R HN 0.514 nan 8.270 nan 0.000 0.720 372 S N 0.574 116.444 115.700 0.283 0.000 2.521 372 S HA 0.747 5.217 4.470 0.000 0.000 0.295 372 S C 0.062 174.749 174.600 0.144 0.000 1.098 372 S CA -0.437 57.875 58.200 0.187 0.000 0.999 372 S CB 2.141 65.361 63.200 0.034 0.000 1.034 372 S HN 0.791 nan 8.310 nan 0.000 0.483 373 G N 1.212 110.097 108.800 0.141 0.000 2.880 373 G HA2 -0.012 3.948 3.960 0.000 0.000 0.617 373 G HA3 -0.012 3.948 3.960 0.000 0.000 0.617 373 G C -1.125 173.946 174.900 0.286 0.000 1.493 373 G CA -0.420 44.774 45.100 0.157 0.000 0.916 373 G HN 0.840 nan 8.290 nan 0.000 0.553 374 F N 0.597 120.604 119.950 0.095 0.000 2.665 374 F HA 0.638 5.165 4.527 0.000 0.000 0.308 374 F C -0.479 175.354 175.800 0.055 0.000 1.112 374 F CA 0.055 58.107 58.000 0.086 0.000 0.972 374 F CB 1.881 40.974 39.000 0.156 0.000 1.295 374 F HN 1.061 nan 8.300 nan 0.000 0.440 375 E N 4.966 124.961 120.200 -0.342 0.000 2.375 375 E HA 0.463 4.813 4.350 0.000 0.000 0.280 375 E C -2.021 174.399 176.600 -0.299 0.000 0.972 375 E CA -1.155 55.150 56.400 -0.159 0.000 0.782 375 E CB 2.218 31.840 29.700 -0.131 0.000 1.229 375 E HN 0.399 nan 8.360 nan 0.000 0.439 376 M N 2.668 122.221 119.600 -0.078 0.000 2.268 376 M HA 0.526 5.006 4.480 0.000 0.000 0.344 376 M C -0.685 175.745 176.300 0.217 0.000 1.106 376 M CA -0.664 54.631 55.300 -0.009 0.000 1.010 376 M CB 0.835 33.401 32.600 -0.056 0.000 1.649 376 M HN 0.622 nan 8.290 nan 0.000 0.443 377 I N 2.099 122.780 120.570 0.185 0.000 2.545 377 I HA 0.400 4.570 4.170 0.000 0.000 0.292 377 I C -1.125 174.987 176.117 -0.007 0.000 1.040 377 I CA -0.598 60.697 61.300 -0.007 0.000 1.068 377 I CB 2.606 40.350 38.000 -0.426 0.000 1.251 377 I HN 0.715 nan 8.210 nan 0.000 0.424 378 W N 7.249 128.272 121.300 -0.461 0.000 2.318 378 W HA 0.355 5.015 4.660 0.000 0.000 0.315 378 W C -1.424 174.910 176.519 -0.309 0.000 1.033 378 W CA -0.414 56.438 57.345 -0.822 0.000 1.275 378 W CB 1.368 29.967 29.460 -1.436 0.000 1.250 378 W HN 0.463 nan 8.180 nan 0.000 0.421 379 D N 9.389 129.292 120.400 -0.829 0.000 2.460 379 D HA 0.328 4.969 4.640 0.000 0.000 0.232 379 D C -2.307 173.297 176.300 -1.159 0.000 1.079 379 D CA -2.168 51.407 54.000 -0.710 0.000 0.864 379 D CB 1.872 42.477 40.800 -0.324 0.000 1.048 379 D HN 0.057 nan 8.370 nan 0.000 0.523 380 P HA 0.138 nan 4.420 nan 0.000 0.272 380 P C -0.336 176.710 177.300 -0.424 0.000 1.240 380 P CA -0.312 62.236 63.100 -0.920 0.000 0.791 380 P CB 0.375 31.807 31.700 -0.447 0.000 0.978 381 N N -0.181 118.389 118.700 -0.217 0.000 2.669 381 N HA -0.173 4.567 4.740 0.000 0.000 0.266 381 N C 0.784 176.224 175.510 -0.117 0.000 1.024 381 N CA 1.354 54.341 53.050 -0.106 0.000 0.766 381 N CB -1.765 36.671 38.487 -0.086 0.000 0.898 381 N HN 0.839 nan 8.380 nan 0.000 0.548 382 G N -1.636 107.114 108.800 -0.084 0.000 2.529 382 G HA2 -0.042 3.918 3.960 0.000 0.000 0.174 382 G HA3 -0.042 3.918 3.960 0.000 0.000 0.174 382 G C 0.703 175.619 174.900 0.026 0.000 1.373 382 G CA 0.085 45.133 45.100 -0.086 0.000 0.820 382 G HN 0.415 nan 8.290 nan 0.000 0.962 383 W N 2.945 124.186 121.300 -0.098 0.000 2.476 383 W HA 0.007 4.667 4.660 0.000 0.000 0.281 383 W C 1.617 178.139 176.519 0.006 0.000 1.230 383 W CA 2.072 59.387 57.345 -0.050 0.000 1.287 383 W CB 0.239 29.652 29.460 -0.079 0.000 1.108 383 W HN 0.238 nan 8.180 nan 0.000 0.567 384 T N -2.684 111.983 114.554 0.188 0.000 2.975 384 T HA 0.152 4.502 4.350 0.000 0.000 0.257 384 T C 0.279 175.012 174.700 0.055 0.000 1.003 384 T CA -0.056 62.125 62.100 0.135 0.000 0.932 384 T CB 0.551 69.524 68.868 0.175 0.000 1.087 384 T HN -0.225 nan 8.240 nan 0.000 0.512 385 E N 1.330 121.541 120.200 0.017 0.000 2.264 385 E HA 0.458 4.809 4.350 0.000 0.000 0.260 385 E C -0.023 176.552 176.600 -0.041 0.000 0.961 385 E CA -0.578 55.814 56.400 -0.013 0.000 0.834 385 E CB 1.611 31.294 29.700 -0.027 0.000 1.230 385 E HN 0.050 nan 8.360 nan 0.000 0.412 386 T N -0.516 114.011 114.554 -0.046 0.000 3.086 386 T HA -0.003 4.348 4.350 0.000 0.000 0.250 386 T C -0.144 174.501 174.700 -0.092 0.000 1.074 386 T CA -0.131 61.929 62.100 -0.066 0.000 0.988 386 T CB -0.393 68.448 68.868 -0.045 0.000 0.988 386 T HN 0.491 nan 8.240 nan 0.000 0.530 387 D N 2.108 122.456 120.400 -0.086 0.000 2.752 387 D HA -0.047 4.593 4.640 0.000 0.000 0.225 387 D C 0.978 177.204 176.300 -0.124 0.000 1.104 387 D CA 0.225 54.166 54.000 -0.098 0.000 0.832 387 D CB 0.488 41.230 40.800 -0.097 0.000 1.161 387 D HN 0.197 nan 8.370 nan 0.000 0.505 388 S N 0.752 116.377 115.700 -0.125 0.000 2.710 388 S HA 0.116 4.586 4.470 0.000 0.000 0.224 388 S C 0.346 174.915 174.600 -0.051 0.000 0.948 388 S CA -0.301 57.816 58.200 -0.137 0.000 0.949 388 S CB -0.661 62.448 63.200 -0.151 0.000 0.778 388 S HN 0.596 nan 8.310 nan 0.000 0.498 389 S N 1.165 116.818 115.700 -0.078 0.000 2.537 389 S HA 0.830 5.300 4.470 0.000 0.000 0.301 389 S C -0.558 173.983 174.600 -0.097 0.000 1.092 389 S CA -0.992 57.119 58.200 -0.149 0.000 1.048 389 S CB 0.847 63.926 63.200 -0.202 0.000 1.053 389 S HN 0.545 nan 8.310 nan 0.000 0.501 390 F N -0.848 119.004 119.950 -0.164 0.000 2.629 390 F HA 0.778 5.305 4.527 0.000 0.000 0.316 390 F C 0.742 176.453 175.800 -0.149 0.000 1.081 390 F CA -1.144 56.730 58.000 -0.211 0.000 0.954 390 F CB 0.998 39.878 39.000 -0.201 0.000 1.337 390 F HN 0.429 nan 8.300 nan 0.000 0.474 391 S N 0.067 115.770 115.700 0.004 0.000 2.387 391 S HA 0.272 4.742 4.470 0.000 0.000 0.221 391 S C 0.408 175.130 174.600 0.203 0.000 1.041 391 S CA 0.595 58.824 58.200 0.047 0.000 0.959 391 S CB 0.202 63.477 63.200 0.124 0.000 0.843 391 S HN 0.404 nan 8.310 nan 0.000 0.488 395 Q N 3.910 123.890 119.800 0.300 0.000 2.327 395 Q HA 0.243 4.584 4.340 0.000 0.000 0.270 395 Q C -1.164 174.979 176.000 0.238 0.000 1.022 395 Q CA -0.707 55.277 55.803 0.301 0.000 0.773 395 Q CB 1.294 30.271 28.738 0.399 0.000 1.251 395 Q HN 0.492 nan 8.270 nan 0.000 0.457 396 D N 4.162 124.703 120.400 0.236 0.000 2.425 396 D HA 0.075 4.715 4.640 0.000 0.000 0.247 396 D C 0.339 176.831 176.300 0.319 0.000 1.147 396 D CA 0.193 54.328 54.000 0.225 0.000 0.879 396 D CB 1.252 42.172 40.800 0.199 0.000 1.179 396 D HN 0.542 nan 8.370 nan 0.000 0.456 397 I N 1.635 122.400 120.570 0.324 0.000 3.443 397 I HA 0.037 4.207 4.170 0.000 0.000 0.277 397 I C 0.156 176.573 176.117 0.499 0.000 1.169 397 I CA 0.584 62.148 61.300 0.439 0.000 1.419 397 I CB 0.597 38.800 38.000 0.339 0.000 1.331 397 I HN 0.137 nan 8.210 nan 0.000 0.458 398 V N 0.915 121.050 119.914 0.369 0.000 2.686 398 V HA 0.737 4.857 4.120 0.000 0.000 0.306 398 V C -0.171 176.011 176.094 0.146 0.000 1.065 398 V CA -1.397 61.061 62.300 0.263 0.000 0.894 398 V CB 1.491 33.499 31.823 0.309 0.000 1.004 398 V HN 0.166 nan 8.190 nan 0.000 0.424 399 A N 3.804 126.651 122.820 0.044 0.000 2.466 399 A HA 0.464 4.784 4.320 0.000 0.000 0.238 399 A C 1.166 178.750 177.584 -0.001 0.000 1.074 399 A CA -0.044 51.995 52.037 0.003 0.000 0.774 399 A CB -0.056 18.910 19.000 -0.057 0.000 1.015 399 A HN 0.878 nan 8.150 nan 0.000 0.498 400 I N 1.119 121.683 120.570 -0.009 0.000 2.530 400 I HA -0.244 3.926 4.170 0.000 0.000 0.257 400 I C 2.275 178.332 176.117 -0.100 0.000 1.179 400 I CA 1.817 63.099 61.300 -0.029 0.000 1.440 400 I CB -0.824 37.163 38.000 -0.021 0.000 1.087 400 I HN 0.809 nan 8.210 nan 0.000 0.440 401 T N -3.054 111.429 114.554 -0.118 0.000 3.085 401 T HA 0.056 4.406 4.350 0.000 0.000 0.263 401 T C 0.570 175.088 174.700 -0.303 0.000 1.127 401 T CA 0.232 62.218 62.100 -0.190 0.000 1.103 401 T CB -0.262 68.525 68.868 -0.136 0.000 0.921 401 T HN 0.193 nan 8.240 nan 0.000 0.510 402 D N 0.067 120.323 120.400 -0.240 0.000 2.340 402 D HA 0.289 4.929 4.640 0.000 0.000 0.240 402 D C -0.777 175.415 176.300 -0.179 0.000 1.001 402 D CA -0.715 53.127 54.000 -0.263 0.000 0.888 402 D CB 1.274 42.025 40.800 -0.081 0.000 1.310 402 D HN 0.372 nan 8.370 nan 0.000 0.474 403 W N 1.300 122.647 121.300 0.078 0.000 2.181 403 W HA 0.152 4.812 4.660 0.000 0.000 0.335 403 W C 1.378 177.977 176.519 0.132 0.000 1.310 403 W CA -0.256 57.144 57.345 0.093 0.000 1.226 403 W CB 0.588 30.088 29.460 0.066 0.000 1.155 403 W HN 0.294 nan 8.180 nan 0.000 0.565 404 S N 1.611 117.579 115.700 0.447 0.000 3.986 404 S HA 0.979 5.449 4.470 0.000 0.000 0.228 404 S C 0.210 175.014 174.600 0.341 0.000 1.044 404 S CA -0.194 58.226 58.200 0.366 0.000 1.556 404 S CB 1.361 64.800 63.200 0.400 0.000 1.056 404 S HN 0.859 nan 8.310 nan 0.000 0.715 405 G N -0.661 108.351 108.800 0.355 0.000 2.566 405 G HA2 0.338 4.298 3.960 0.000 0.000 0.138 405 G HA3 0.338 4.298 3.960 0.000 0.000 0.138 405 G C -1.641 173.555 174.900 0.494 0.000 1.133 405 G CA -0.746 44.573 45.100 0.365 0.000 1.037 405 G HN 0.503 nan 8.290 nan 0.000 0.491 406 Y N 1.560 122.035 120.300 0.291 0.000 2.459 406 Y HA 0.490 5.040 4.550 0.000 0.000 0.349 406 Y C 1.299 177.375 175.900 0.295 0.000 1.266 406 Y CA -0.129 58.171 58.100 0.334 0.000 1.483 406 Y CB 0.864 39.612 38.460 0.479 0.000 1.362 406 Y HN 0.783 nan 8.280 nan 0.000 0.628 407 S N -0.591 115.205 115.700 0.161 0.000 2.579 407 S HA 0.927 5.397 4.470 0.000 0.000 0.272 407 S C -0.544 173.567 174.600 -0.815 0.000 1.141 407 S CA -0.451 57.548 58.200 -0.336 0.000 0.843 407 S CB 2.119 65.389 63.200 0.117 0.000 1.122 407 S HN 1.022 nan 8.310 nan 0.000 0.468 408 G N 0.439 108.221 108.800 -1.696 0.000 2.677 408 G HA2 0.617 4.577 3.960 0.000 0.000 0.291 408 G HA3 0.617 4.577 3.960 0.000 0.000 0.291 408 G C -0.765 173.521 174.900 -1.024 0.000 1.435 408 G CA -0.343 44.111 45.100 -1.077 0.000 0.826 408 G HN 1.340 nan 8.290 nan 0.000 0.491 409 S N -0.767 114.674 115.700 -0.432 0.000 2.601 409 S HA 0.836 5.306 4.470 0.000 0.000 0.271 409 S C -0.402 174.394 174.600 0.326 0.000 1.305 409 S CA -0.390 57.682 58.200 -0.212 0.000 1.022 409 S CB 0.894 64.030 63.200 -0.106 0.000 0.940 409 S HN 1.651 nan 8.310 nan 0.000 0.525 410 F N -0.460 119.639 119.950 0.249 0.000 2.645 410 F HA 0.874 5.401 4.527 0.000 0.000 0.310 410 F C -0.951 175.014 175.800 0.273 0.000 1.102 410 F CA -1.223 56.976 58.000 0.332 0.000 0.952 410 F CB 0.617 39.870 39.000 0.421 0.000 1.326 410 F HN 0.520 nan 8.300 nan 0.000 0.456 411 V N 1.242 121.349 119.914 0.322 0.000 4.665 411 V HA 0.596 4.716 4.120 0.000 0.000 0.293 411 V C 0.279 176.468 176.094 0.158 0.000 1.444 411 V CA 0.046 62.422 62.300 0.126 0.000 0.868 411 V CB 1.487 33.432 31.823 0.204 0.000 1.311 411 V HN 1.430 nan 8.190 nan 0.000 0.455 412 L N -0.955 120.307 121.223 0.066 0.000 2.462 412 L HA -0.192 4.148 4.340 0.000 0.000 0.463 412 L C 1.113 178.002 176.870 0.033 0.000 0.716 412 L CA 2.689 57.558 54.840 0.049 0.000 2.997 412 L CB -1.716 40.375 42.059 0.053 0.000 0.811 412 L HN 0.676 nan 8.230 nan 0.000 0.710 413 T N -0.892 113.679 114.554 0.027 0.000 3.034 413 T HA 0.468 4.818 4.350 0.000 0.000 0.248 413 T C 1.422 176.126 174.700 0.007 0.000 1.040 413 T CA 1.288 63.395 62.100 0.013 0.000 1.107 413 T CB 0.370 69.237 68.868 -0.002 0.000 0.932 413 T HN 1.346 nan 8.240 nan 0.000 0.474 414 G N 1.000 109.806 108.800 0.011 0.000 2.205 414 G HA2 -0.205 3.755 3.960 0.000 0.000 0.261 414 G HA3 -0.205 3.755 3.960 0.000 0.000 0.261 414 G C 0.075 174.974 174.900 -0.002 0.000 0.980 414 G CA 0.082 45.185 45.100 0.007 0.000 0.632 414 G HN 0.386 nan 8.290 nan 0.000 0.533 415 L N 1.624 122.842 121.223 -0.008 0.000 2.468 415 L HA 0.413 4.753 4.340 0.000 0.000 0.253 415 L C 1.464 178.327 176.870 -0.012 0.000 1.237 415 L CA 0.693 55.523 54.840 -0.018 0.000 0.823 415 L CB 0.575 42.615 42.059 -0.032 0.000 1.124 415 L HN 0.376 nan 8.230 nan 0.000 0.504 416 D N -1.388 119.002 120.400 -0.016 0.000 2.388 416 D HA 0.127 4.767 4.640 0.000 0.000 0.221 416 D C 0.012 176.304 176.300 -0.013 0.000 1.133 416 D CA -0.238 53.755 54.000 -0.011 0.000 0.831 416 D CB -0.231 40.562 40.800 -0.011 0.000 0.962 416 D HN 0.451 nan 8.370 nan 0.000 0.502 417 c N -1.802 116.786 118.600 -0.019 0.000 3.332 417 c HA 0.697 5.267 4.570 0.000 0.000 0.329 417 c C -0.524 173.549 174.090 -0.028 0.000 1.434 417 c CA -1.359 54.956 56.329 -0.023 0.000 1.314 417 c CB 0.549 43.040 42.510 -0.032 0.000 1.664 417 c HN 0.108 nan 8.230 nan 0.000 0.457 418 I N 2.281 122.832 120.570 -0.032 0.000 2.297 418 I HA 0.362 4.532 4.170 0.000 0.000 0.291 418 I C 0.632 176.694 176.117 -0.093 0.000 1.033 418 I CA -0.027 61.254 61.300 -0.032 0.000 1.253 418 I CB 0.577 38.580 38.000 0.005 0.000 1.396 418 I HN 0.712 nan 8.210 nan 0.000 0.476 419 R N 9.699 130.132 120.500 -0.111 0.000 2.316 419 R HA 0.298 4.638 4.340 0.000 0.000 0.314 419 R C -2.433 173.704 176.300 -0.272 0.000 1.069 419 R CA -1.203 54.781 56.100 -0.193 0.000 0.959 419 R CB 0.709 30.898 30.300 -0.184 0.000 0.987 419 R HN 0.255 nan 8.270 nan 0.000 0.446 420 P HA 0.151 nan 4.420 nan 0.000 0.281 420 P C -0.788 176.290 177.300 -0.370 0.000 1.252 420 P CA -0.392 62.332 63.100 -0.626 0.000 0.778 420 P CB 1.094 32.077 31.700 -1.195 0.000 0.895 421 c N 3.782 122.162 118.600 -0.366 0.000 3.044 421 c HA 0.841 5.412 4.570 0.000 0.000 0.315 421 c C -0.307 173.627 174.090 -0.260 0.000 1.320 421 c CA -0.332 55.718 56.329 -0.465 0.000 1.582 421 c CB 1.345 42.956 42.510 -1.499 0.000 2.039 421 c HN 0.717 nan 8.230 nan 0.000 0.466 422 F N -0.102 119.668 119.950 -0.300 0.000 2.668 422 F HA 0.849 5.376 4.527 0.000 0.000 0.309 422 F C -1.303 174.595 175.800 0.164 0.000 1.117 422 F CA -1.181 56.609 58.000 -0.350 0.000 0.951 422 F CB 0.863 39.222 39.000 -1.068 0.000 1.323 422 F HN 0.829 nan 8.300 nan 0.000 0.451 423 W N 1.591 123.059 121.300 0.279 0.000 2.799 423 W HA 0.870 5.530 4.660 0.000 0.000 0.349 423 W C -2.218 174.438 176.519 0.228 0.000 1.100 423 W CA -1.578 55.886 57.345 0.199 0.000 1.174 423 W CB 1.033 30.611 29.460 0.197 0.000 1.427 423 W HN 0.531 nan 8.180 nan 0.000 0.547 424 V N 1.342 121.564 119.914 0.514 0.000 2.588 424 V HA 0.198 4.318 4.120 0.000 0.000 0.304 424 V C -0.218 176.162 176.094 0.478 0.000 1.042 424 V CA -0.840 61.652 62.300 0.319 0.000 0.877 424 V CB 1.685 33.474 31.823 -0.056 0.000 0.996 424 V HN 0.623 nan 8.190 nan 0.000 0.425 425 E N 4.567 125.094 120.200 0.545 0.000 2.229 425 E HA 0.427 4.778 4.350 0.000 0.000 0.283 425 E C -1.277 175.487 176.600 0.273 0.000 1.030 425 E CA -0.542 56.085 56.400 0.377 0.000 0.836 425 E CB 1.028 30.973 29.700 0.407 0.000 1.068 425 E HN 0.631 nan 8.360 nan 0.000 0.401 426 L N 6.959 128.309 121.223 0.211 0.000 2.287 426 L HA 0.395 4.735 4.340 0.000 0.000 0.280 426 L C -0.015 176.958 176.870 0.171 0.000 1.055 426 L CA -0.547 54.422 54.840 0.214 0.000 0.863 426 L CB 0.423 42.608 42.059 0.209 0.000 1.245 426 L HN 0.499 nan 8.230 nan 0.000 0.432 427 I N 4.134 124.796 120.570 0.153 0.000 2.396 427 I HA 0.235 4.405 4.170 0.000 0.000 0.289 427 I C 0.242 176.340 176.117 -0.031 0.000 1.056 427 I CA -0.194 61.134 61.300 0.047 0.000 1.365 427 I CB 0.407 38.404 38.000 -0.005 0.000 1.407 427 I HN 0.515 nan 8.210 nan 0.000 0.509 428 R N 4.442 124.912 120.500 -0.051 0.000 2.778 428 R HA 0.795 5.135 4.340 0.000 0.000 0.277 428 R C 0.277 176.308 176.300 -0.450 0.000 0.977 428 R CA -0.430 55.557 56.100 -0.187 0.000 0.950 428 R CB 1.572 31.870 30.300 -0.004 0.000 1.165 428 R HN 0.893 nan 8.270 nan 0.000 0.474 429 G N 1.611 109.998 108.800 -0.688 0.000 2.464 429 G HA2 -0.228 3.732 3.960 0.000 0.000 0.216 429 G HA3 -0.228 3.732 3.960 0.000 0.000 0.216 429 G C -0.784 173.757 174.900 -0.597 0.000 1.186 429 G CA -0.668 43.877 45.100 -0.925 0.000 1.010 429 G HN 0.490 nan 8.290 nan 0.000 0.585 430 R N 1.427 121.637 120.500 -0.483 0.000 2.539 430 R HA 0.445 4.785 4.340 0.000 0.000 0.275 430 R C -1.307 174.839 176.300 -0.257 0.000 1.077 430 R CA -0.758 55.151 56.100 -0.318 0.000 1.097 430 R CB 0.954 31.117 30.300 -0.229 0.000 1.018 430 R HN 0.345 nan 8.270 nan 0.000 0.483 431 P HA 0.018 nan 4.420 nan 0.000 0.239 431 P C 0.201 177.364 177.300 -0.228 0.000 1.188 431 P CA 0.606 63.595 63.100 -0.185 0.000 0.794 431 P CB 0.443 32.071 31.700 -0.120 0.000 0.937 432 K N 0.321 120.505 120.400 -0.360 0.000 2.217 432 K HA 0.033 4.353 4.320 0.000 0.000 0.202 432 K C 0.905 177.329 176.600 -0.293 0.000 1.051 432 K CA 0.934 56.970 56.287 -0.417 0.000 0.952 432 K CB 0.050 31.954 32.500 -0.992 0.000 0.736 432 K HN 0.435 nan 8.250 nan 0.000 0.453 436 T N -1.038 113.344 114.554 -0.288 0.000 2.888 436 T HA 0.741 5.091 4.350 0.000 0.000 0.288 436 T C 1.187 175.740 174.700 -0.244 0.000 1.063 436 T CA -0.850 61.041 62.100 -0.348 0.000 1.010 436 T CB 1.006 69.290 68.868 -0.974 0.000 1.214 436 T HN 0.753 nan 8.240 nan 0.000 0.533 437 I N -2.061 118.471 120.570 -0.062 0.000 3.684 437 I HA 0.388 4.558 4.170 0.000 0.000 0.304 437 I C 0.201 176.372 176.117 0.090 0.000 1.278 437 I CA -0.744 60.581 61.300 0.043 0.000 1.272 437 I CB -0.142 37.940 38.000 0.136 0.000 1.029 437 I HN 0.598 nan 8.210 nan 0.000 0.458 438 W N 0.742 122.008 121.300 -0.057 0.000 2.992 438 W HA 0.722 5.382 4.660 0.000 0.000 0.342 438 W C -1.363 175.103 176.519 -0.088 0.000 1.176 438 W CA -1.056 56.253 57.345 -0.060 0.000 1.118 438 W CB 0.638 30.064 29.460 -0.057 0.000 1.457 438 W HN -0.330 nan 8.180 nan 0.000 0.573 439 T N 1.571 116.269 114.554 0.241 0.000 2.952 439 T HA 0.496 4.846 4.350 0.000 0.000 0.305 439 T C -1.170 173.704 174.700 0.289 0.000 1.064 439 T CA -0.267 61.888 62.100 0.091 0.000 1.008 439 T CB 2.129 70.983 68.868 -0.024 0.000 1.078 439 T HN 0.551 nan 8.240 nan 0.000 0.459 440 S N 0.683 116.555 115.700 0.287 0.000 2.643 440 S HA 0.877 5.347 4.470 0.000 0.000 0.270 440 S C -1.189 173.490 174.600 0.132 0.000 1.166 440 S CA -0.481 57.847 58.200 0.214 0.000 0.815 440 S CB 1.693 65.028 63.200 0.225 0.000 1.139 440 S HN 1.099 nan 8.310 nan 0.000 0.472 441 G N 0.734 109.579 108.800 0.075 0.000 2.620 441 G HA2 0.607 4.567 3.960 0.000 0.000 0.301 441 G HA3 0.607 4.567 3.960 0.000 0.000 0.301 441 G C -1.025 173.896 174.900 0.034 0.000 1.347 441 G CA -0.278 44.858 45.100 0.060 0.000 0.971 441 G HN 0.628 nan 8.290 nan 0.000 0.488 442 S N -0.763 114.975 115.700 0.063 0.000 2.730 442 S HA 0.836 5.306 4.470 0.000 0.000 0.284 442 S C 0.350 174.981 174.600 0.052 0.000 1.153 442 S CA -0.345 57.879 58.200 0.041 0.000 0.995 442 S CB 1.384 64.631 63.200 0.079 0.000 1.058 442 S HN 1.292 nan 8.310 nan 0.000 0.552 443 S N 0.544 116.261 115.700 0.029 0.000 2.549 443 S HA 0.789 5.259 4.470 0.000 0.000 0.280 443 S C -0.730 173.907 174.600 0.060 0.000 1.109 443 S CA -0.908 57.331 58.200 0.066 0.000 0.905 443 S CB 0.860 64.060 63.200 -0.001 0.000 1.081 443 S HN 0.708 nan 8.310 nan 0.000 0.477 444 I N -0.469 120.168 120.570 0.112 0.000 2.892 444 I HA 0.918 5.088 4.170 0.000 0.000 0.306 444 I C -0.560 175.569 176.117 0.020 0.000 1.078 444 I CA -0.972 60.331 61.300 0.005 0.000 1.032 444 I CB 2.264 40.300 38.000 0.060 0.000 1.229 444 I HN 0.877 nan 8.210 nan 0.000 0.435 445 S N 1.982 117.545 115.700 -0.230 0.000 2.579 445 S HA 0.825 5.295 4.470 0.000 0.000 0.272 445 S C -1.319 172.951 174.600 -0.551 0.000 1.141 445 S CA -0.602 57.537 58.200 -0.102 0.000 0.843 445 S CB 1.867 65.228 63.200 0.270 0.000 1.122 445 S HN 0.567 nan 8.310 nan 0.000 0.468 446 F N -0.451 119.240 119.950 -0.431 0.000 2.599 446 F HA 0.745 5.272 4.527 0.000 0.000 0.311 446 F C -0.075 175.600 175.800 -0.209 0.000 1.076 446 F CA -0.905 56.897 58.000 -0.329 0.000 0.937 446 F CB 1.766 40.487 39.000 -0.465 0.000 1.282 446 F HN 0.816 nan 8.300 nan 0.000 0.460 447 c N 0.869 119.530 118.600 0.101 0.000 2.614 447 c HA 0.649 5.219 4.570 0.000 0.000 0.320 447 c C 1.588 175.643 174.090 -0.058 0.000 1.200 447 c CA -0.149 56.136 56.329 -0.074 0.000 1.700 447 c CB 1.228 43.534 42.510 -0.339 0.000 2.275 447 c HN 1.076 nan 8.230 nan 0.000 0.492 448 G N 1.144 109.772 108.800 -0.287 0.000 2.988 448 G HA2 0.038 3.998 3.960 0.000 0.000 0.204 448 G HA3 0.038 3.998 3.960 0.000 0.000 0.204 448 G C 0.355 174.878 174.900 -0.629 0.000 1.378 448 G CA 1.723 46.406 45.100 -0.694 0.000 0.781 448 G HN 1.403 nan 8.290 nan 0.000 0.738 449 V N -0.443 119.223 119.914 -0.414 0.000 3.345 449 V HA -0.147 3.973 4.120 0.000 0.000 0.481 449 V C 0.589 176.499 176.094 -0.306 0.000 0.682 449 V CA 0.430 62.551 62.300 -0.299 0.000 2.024 449 V CB -0.483 31.211 31.823 -0.216 0.000 2.475 449 V HN 0.773 nan 8.190 nan 0.000 0.501 450 N N 1.089 119.661 118.700 -0.212 0.000 2.325 450 N HA 0.098 4.838 4.740 0.000 0.000 0.182 450 N C 0.891 176.323 175.510 -0.131 0.000 1.088 450 N CA 0.867 53.807 53.050 -0.183 0.000 0.879 450 N CB 0.447 38.846 38.487 -0.146 0.000 0.983 450 N HN 1.005 nan 8.380 nan 0.000 0.471 451 S N -1.167 114.468 115.700 -0.109 0.000 2.566 451 S HA 0.291 4.761 4.470 0.000 0.000 0.277 451 S C 0.055 174.622 174.600 -0.055 0.000 1.150 451 S CA -0.704 57.456 58.200 -0.067 0.000 1.032 451 S CB 0.809 63.981 63.200 -0.046 0.000 1.157 451 S HN -0.024 nan 8.310 nan 0.000 0.507 452 D N 0.497 120.884 120.400 -0.022 0.000 2.294 452 D HA 0.636 5.276 4.640 0.000 0.000 0.250 452 D C 0.007 176.325 176.300 0.031 0.000 1.058 452 D CA 0.167 54.169 54.000 0.003 0.000 0.950 452 D CB 1.682 42.490 40.800 0.014 0.000 1.158 452 D HN 0.808 nan 8.370 nan 0.000 0.453 453 T N -2.394 112.200 114.554 0.066 0.000 2.754 453 T HA 0.704 5.054 4.350 0.000 0.000 0.296 453 T C -0.477 174.321 174.700 0.163 0.000 1.205 453 T CA -0.745 61.430 62.100 0.125 0.000 1.009 453 T CB 0.996 69.948 68.868 0.140 0.000 1.368 453 T HN 0.306 nan 8.240 nan 0.000 0.509 454 V N -2.510 117.551 119.914 0.245 0.000 3.147 454 V HA 0.970 5.090 4.120 0.000 0.000 0.306 454 V C 0.142 176.470 176.094 0.390 0.000 1.209 454 V CA -0.639 61.812 62.300 0.250 0.000 1.023 454 V CB 1.375 33.295 31.823 0.162 0.000 1.059 454 V HN 1.463 nan 8.190 nan 0.000 0.435 455 G N 0.495 109.494 108.800 0.331 0.000 2.425 455 G HA2 0.632 4.592 3.960 0.000 0.000 0.302 455 G HA3 0.632 4.592 3.960 0.000 0.000 0.302 455 G C -1.425 173.703 174.900 0.379 0.000 1.159 455 G CA -0.241 45.095 45.100 0.393 0.000 0.865 455 G HN 1.133 nan 8.290 nan 0.000 0.515 456 W N -0.319 121.006 121.300 0.041 0.000 2.822 456 W HA 0.608 5.268 4.660 0.000 0.000 0.438 456 W C -0.998 175.368 176.519 -0.255 0.000 1.022 456 W CA -0.893 56.267 57.345 -0.308 0.000 1.242 456 W CB 1.110 30.060 29.460 -0.849 0.000 1.445 456 W HN 0.661 nan 8.180 nan 0.000 0.621 457 S N 1.875 117.113 115.700 -0.769 0.000 2.707 457 S HA 0.481 4.951 4.470 0.000 0.000 0.312 457 S C -1.387 172.801 174.600 -0.686 0.000 1.116 457 S CA -0.437 57.469 58.200 -0.491 0.000 1.078 457 S CB 0.109 63.059 63.200 -0.417 0.000 0.997 457 S HN 0.312 nan 8.310 nan 0.000 0.477 458 W N 6.706 127.996 121.300 -0.017 0.000 2.147 458 W HA 0.297 4.957 4.660 0.000 0.000 0.325 458 W C -2.633 173.910 176.519 0.040 0.000 0.855 458 W CA -1.914 55.432 57.345 0.002 0.000 1.642 458 W CB 0.459 30.022 29.460 0.172 0.000 1.750 458 W HN 0.513 nan 8.180 nan 0.000 0.359 459 P HA 0.059 nan 4.420 nan 0.000 0.279 459 P C 0.783 178.166 177.300 0.139 0.000 1.282 459 P CA 0.011 63.182 63.100 0.119 0.000 0.788 459 P CB 1.450 33.163 31.700 0.023 0.000 1.139 460 D N -0.280 120.212 120.400 0.154 0.000 2.092 460 D HA -0.113 4.527 4.640 0.000 0.000 0.193 460 D C 1.435 177.815 176.300 0.132 0.000 0.994 460 D CA 2.754 56.847 54.000 0.155 0.000 0.828 460 D CB -0.697 40.215 40.800 0.185 0.000 0.963 460 D HN 0.633 nan 8.370 nan 0.000 0.450 461 G N -0.757 108.116 108.800 0.122 0.000 2.217 461 G HA2 -0.187 3.773 3.960 0.000 0.000 0.246 461 G HA3 -0.187 3.773 3.960 0.000 0.000 0.246 461 G C 0.470 175.452 174.900 0.138 0.000 0.990 461 G CA 0.545 45.707 45.100 0.104 0.000 0.627 461 G HN 0.800 nan 8.290 nan 0.000 0.522 462 A N 0.504 123.436 122.820 0.187 0.000 2.386 462 A HA 0.606 4.927 4.320 0.000 0.000 0.248 462 A C 0.482 178.225 177.584 0.265 0.000 1.082 462 A CA 0.719 52.916 52.037 0.267 0.000 0.789 462 A CB 0.192 19.401 19.000 0.348 0.000 1.025 462 A HN 1.208 nan 8.150 nan 0.000 0.490 463 E N 2.352 122.741 120.200 0.316 0.000 2.129 463 E HA 0.578 4.928 4.350 0.000 0.000 0.268 463 E C -1.032 175.796 176.600 0.380 0.000 0.900 463 E CA -0.604 55.957 56.400 0.268 0.000 0.755 463 E CB 0.811 30.617 29.700 0.177 0.000 1.117 463 E HN 0.513 nan 8.360 nan 0.000 0.410 464 L N 3.062 124.452 121.223 0.278 0.000 2.400 464 L HA 0.581 4.921 4.340 0.000 0.000 0.264 464 L C -1.509 175.478 176.870 0.194 0.000 1.061 464 L CA -2.322 52.675 54.840 0.262 0.000 0.799 464 L CB 0.174 42.268 42.059 0.058 0.000 1.240 464 L HN 0.588 nan 8.230 nan 0.000 0.461 465 P HA 0.275 nan 4.420 nan 0.000 0.274 465 P C -0.950 176.640 177.300 0.483 0.000 1.256 465 P CA -0.304 62.938 63.100 0.236 0.000 0.795 465 P CB 0.665 32.457 31.700 0.154 0.000 1.038 466 F N -0.612 119.505 119.950 0.279 0.000 2.364 466 F HA 0.163 4.690 4.527 0.000 0.000 0.316 466 F C 2.151 178.029 175.800 0.130 0.000 1.133 466 F CA -0.997 57.121 58.000 0.198 0.000 1.051 466 F CB -0.693 38.420 39.000 0.188 0.000 1.342 466 F HN 0.233 nan 8.300 nan 0.000 0.507 467 T N 1.103 115.781 114.554 0.207 0.000 2.918 467 T HA -0.061 4.289 4.350 0.000 0.000 0.271 467 T C 0.794 175.577 174.700 0.139 0.000 1.104 467 T CA 1.172 63.338 62.100 0.110 0.000 1.114 467 T CB -0.609 68.272 68.868 0.022 0.000 0.855 467 T HN 0.390 nan 8.240 nan 0.000 0.518 468 I N 0.000 120.698 120.570 0.213 0.000 2.984 468 I HA 0.000 4.170 4.170 0.000 0.000 0.288 468 I CA 0.000 61.422 61.300 0.203 0.000 1.566 468 I CB 0.000 38.099 38.000 0.164 0.000 1.214 468 I HN 0.000 nan 8.210 nan 0.000 0.494