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 2x2z_1_B DATA FIRST_RESID 69 DATA SEQUENCE GNPFQANVEM KTFMERFNLT HHHQSGIYVD LGQDKEVDGT LYREPAGLcP DATA SEQUENCE IWGKHIELQQ PDRPPYRNNF LEDVPTEKEY KQSGNPLPGG FNLNFVTPSX DATA SEQUENCE QRISPFPMEL LEKNSNIKAS TDLGRcAEFA FKTVAMDKNX KATKYRYPFV DATA SEQUENCE YDSKKRLcHI LYVSMQLMEG KKYcSVKGEP PDLTWYcFKP RKSVTENHHL DATA SEQUENCE IYGSAYVGEN PDAFISKcPN QALRGYRFGV WKKGRcLDYT ELTDTVIERV DATA SEQUENCE ESKAQcWVKT FENDGVASDQ PHTYPLTSQA SWNDWWPLHQ SDQPHSGGVG DATA SEQUENCE RNYGFYYVDT TGEGKcALSD QVPDcLVSDS AAVSYTAAGS LSEETPNFII DATA SEQUENCE PXXXXXXPPT PETALQcTXX KFPDSFGAcD VQAcKRQKTS cVGGQIQSTS DATA SEQUENCE VDcTADEQNE c 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 69 G HA2 0.000 nan 3.960 nan 0.000 0.244 69 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 69 G C 0.000 174.583 174.900 -0.529 0.000 0.946 69 G CA 0.000 45.068 45.100 -0.054 0.000 0.502 70 N N 2.355 120.364 118.700 -1.150 0.000 2.406 70 N HA 0.214 4.954 4.740 0.000 0.000 0.265 70 N C -0.606 174.495 175.510 -0.682 0.000 1.203 70 N CA -1.160 50.882 53.050 -1.680 0.000 0.945 70 N CB 1.594 39.172 38.487 -1.516 0.000 1.165 70 N HN 0.004 nan 8.380 nan 0.000 0.485 71 P HA -0.146 nan 4.420 nan 0.000 0.222 71 P C 0.447 177.479 177.300 -0.446 0.000 1.147 71 P CA 1.139 63.999 63.100 -0.400 0.000 0.790 71 P CB -0.022 31.436 31.700 -0.403 0.000 0.780 72 F N 0.038 119.910 119.950 -0.130 0.000 2.699 72 F HA 0.023 4.550 4.527 -0.000 0.000 0.298 72 F C 1.882 177.652 175.800 -0.051 0.000 1.154 72 F CA 0.698 58.673 58.000 -0.042 0.000 1.457 72 F CB -0.441 38.572 39.000 0.022 0.000 1.106 72 F HN -0.077 nan 8.300 nan 0.000 0.585 73 Q N -0.416 119.363 119.800 -0.035 0.000 2.157 73 Q HA 0.372 4.712 4.340 0.000 0.000 0.229 73 Q C 1.615 177.561 176.000 -0.089 0.000 0.827 73 Q CA 0.244 56.015 55.803 -0.053 0.000 1.055 73 Q CB 0.538 29.216 28.738 -0.101 0.000 1.157 73 Q HN 0.331 nan 8.270 nan 0.000 0.482 74 A N 1.637 124.394 122.820 -0.105 0.000 2.014 74 A HA -0.026 4.294 4.320 0.000 0.000 0.218 74 A C 0.842 178.385 177.584 -0.068 0.000 1.163 74 A CA 1.203 53.174 52.037 -0.110 0.000 0.652 74 A CB -0.107 18.816 19.000 -0.128 0.000 0.808 74 A HN 0.615 nan 8.150 nan 0.000 0.449 75 N N -3.953 114.721 118.700 -0.043 0.000 3.106 75 N HA 0.324 5.064 4.740 0.000 0.000 0.253 75 N C 0.124 175.630 175.510 -0.008 0.000 1.506 75 N CA -0.440 52.594 53.050 -0.027 0.000 0.876 75 N CB 1.166 39.638 38.487 -0.026 0.000 1.452 75 N HN -0.236 nan 8.380 nan 0.000 0.542 76 V N 0.139 120.051 119.914 -0.003 0.000 2.407 76 V HA -0.204 3.916 4.120 0.000 0.000 0.248 76 V C 2.454 178.563 176.094 0.024 0.000 1.055 76 V CA 2.166 64.471 62.300 0.009 0.000 1.049 76 V CB -0.932 30.894 31.823 0.005 0.000 0.662 76 V HN 0.825 nan 8.190 nan 0.000 0.455 77 E N -0.408 119.804 120.200 0.019 0.000 2.077 77 E HA -0.281 4.069 4.350 0.000 0.000 0.193 77 E C 2.137 178.781 176.600 0.074 0.000 0.989 77 E CA 1.656 58.075 56.400 0.031 0.000 0.800 77 E CB -0.101 29.600 29.700 0.002 0.000 0.746 77 E HN 0.496 nan 8.360 nan 0.000 0.452 78 M N 0.588 120.225 119.600 0.063 0.000 2.236 78 M HA -0.044 4.436 4.480 0.000 0.000 0.266 78 M C 1.701 178.109 176.300 0.179 0.000 1.070 78 M CA 1.512 56.887 55.300 0.125 0.000 1.137 78 M CB 0.215 32.847 32.600 0.053 0.000 1.378 78 M HN -0.106 nan 8.290 nan 0.000 0.426 79 K N -0.969 119.490 120.400 0.098 0.000 2.057 79 K HA -0.123 4.197 4.320 0.000 0.000 0.206 79 K C 2.049 178.695 176.600 0.077 0.000 1.050 79 K CA 1.874 58.206 56.287 0.075 0.000 0.935 79 K CB -0.613 31.903 32.500 0.026 0.000 0.715 79 K HN 0.561 nan 8.250 nan 0.000 0.439 80 T N -0.048 114.553 114.554 0.079 0.000 2.777 80 T HA -0.191 4.159 4.350 0.000 0.000 0.266 80 T C 1.765 176.505 174.700 0.067 0.000 1.040 80 T CA 0.987 63.125 62.100 0.064 0.000 1.141 80 T CB -0.371 68.528 68.868 0.051 0.000 0.868 80 T HN 0.213 nan 8.240 nan 0.000 0.444 81 F N 1.936 121.878 119.950 -0.014 0.000 2.069 81 F HA 0.020 4.547 4.527 0.000 0.000 0.298 81 F C 2.231 178.018 175.800 -0.021 0.000 1.113 81 F CA 1.598 59.577 58.000 -0.034 0.000 1.214 81 F CB -0.428 38.582 39.000 0.017 0.000 0.978 81 F HN 0.053 nan 8.300 nan 0.000 0.474 82 M N 0.263 119.914 119.600 0.085 0.000 2.279 82 M HA -0.195 4.285 4.480 0.000 0.000 0.264 82 M C 2.094 178.390 176.300 -0.007 0.000 1.062 82 M CA 1.339 56.692 55.300 0.087 0.000 1.099 82 M CB -1.400 31.328 32.600 0.213 0.000 1.394 82 M HN 0.382 nan 8.290 nan 0.000 0.426 83 E N 0.424 120.599 120.200 -0.042 0.000 2.208 83 E HA -0.170 4.181 4.350 0.000 0.000 0.193 83 E C 2.003 178.663 176.600 0.101 0.000 0.988 83 E CA 0.435 56.856 56.400 0.035 0.000 0.828 83 E CB 0.079 29.819 29.700 0.068 0.000 0.763 83 E HN 0.514 nan 8.360 nan 0.000 0.478 84 R N -0.042 120.318 120.500 -0.233 0.000 2.200 84 R HA -0.147 4.193 4.340 0.000 0.000 0.234 84 R C 1.101 177.211 176.300 -0.316 0.000 1.127 84 R CA 1.357 57.226 56.100 -0.384 0.000 0.989 84 R CB -0.392 29.534 30.300 -0.623 0.000 0.869 84 R HN 0.102 nan 8.270 nan 0.000 0.459 85 F N 0.802 120.748 119.950 -0.005 0.000 2.797 85 F HA 0.174 4.701 4.527 0.000 0.000 0.302 85 F C 0.644 176.517 175.800 0.122 0.000 1.130 85 F CA -0.357 57.662 58.000 0.032 0.000 1.387 85 F CB -0.300 38.598 39.000 -0.171 0.000 1.107 85 F HN 0.029 nan 8.300 nan 0.000 0.577 86 N N 1.421 120.279 118.700 0.264 0.000 2.521 86 N HA 0.127 4.867 4.740 0.000 0.000 0.236 86 N C 0.669 176.376 175.510 0.329 0.000 1.067 86 N CA 0.178 53.365 53.050 0.229 0.000 0.939 86 N CB 0.377 38.914 38.487 0.084 0.000 1.201 86 N HN 0.251 nan 8.380 nan 0.000 0.511 87 L N 1.681 123.142 121.223 0.397 0.000 2.418 87 L HA -0.030 4.310 4.340 0.000 0.000 0.218 87 L C 2.248 179.289 176.870 0.286 0.000 1.125 87 L CA 0.921 55.976 54.840 0.358 0.000 0.835 87 L CB -0.194 42.040 42.059 0.293 0.000 0.953 87 L HN 0.559 nan 8.230 nan 0.000 0.454 88 T N -4.383 110.312 114.554 0.235 0.000 3.023 88 T HA -0.199 4.152 4.350 0.000 0.000 0.266 88 T C 1.847 176.603 174.700 0.093 0.000 1.093 88 T CA 0.814 63.004 62.100 0.151 0.000 1.129 88 T CB -0.299 68.643 68.868 0.124 0.000 0.899 88 T HN 0.397 nan 8.240 nan 0.000 0.491 89 H N 0.557 119.600 119.070 -0.044 0.000 2.317 89 H HA -0.024 4.532 4.556 0.000 0.000 0.304 89 H C 1.995 177.167 175.328 -0.260 0.000 1.067 89 H CA 1.722 57.630 56.048 -0.235 0.000 1.352 89 H CB 0.069 29.547 29.762 -0.474 0.000 1.398 89 H HN 0.581 nan 8.280 nan 0.000 0.510 90 H N -1.952 117.187 119.070 0.115 0.000 2.406 90 H HA -0.042 4.514 4.556 0.001 0.000 0.304 90 H C 2.235 177.633 175.328 0.117 0.000 1.042 90 H CA 0.802 56.893 56.048 0.072 0.000 1.360 90 H CB -0.330 29.529 29.762 0.161 0.000 1.448 90 H HN 0.437 nan 8.280 nan 0.000 0.553 91 H N 1.487 120.690 119.070 0.221 0.000 2.333 91 H HA -0.080 4.476 4.556 0.000 0.000 0.302 91 H C 0.619 176.000 175.328 0.089 0.000 1.075 91 H CA 1.758 57.905 56.048 0.165 0.000 1.348 91 H CB 0.205 30.073 29.762 0.176 0.000 1.393 91 H HN 0.222 nan 8.280 nan 0.000 0.509 92 Q N -0.913 118.893 119.800 0.010 0.000 2.460 92 Q HA -0.205 4.135 4.340 0.000 0.000 0.248 92 Q C -0.320 175.585 176.000 -0.158 0.000 0.847 92 Q CA 0.759 56.517 55.803 -0.075 0.000 1.214 92 Q CB -1.902 26.774 28.738 -0.103 0.000 1.523 92 Q HN 0.395 nan 8.270 nan 0.000 0.602 93 S N -2.104 113.460 115.700 -0.227 0.000 2.752 93 S HA 0.748 5.218 4.470 0.000 0.000 0.284 93 S C -0.108 174.493 174.600 0.002 0.000 1.189 93 S CA -0.249 57.834 58.200 -0.194 0.000 0.835 93 S CB 1.610 64.620 63.200 -0.316 0.000 1.192 93 S HN 0.410 nan 8.310 nan 0.000 0.506 94 G N 0.455 109.271 108.800 0.027 0.000 2.664 94 G HA2 0.434 4.394 3.960 0.000 0.000 0.242 94 G HA3 0.434 4.394 3.960 0.000 0.000 0.242 94 G C 0.305 175.360 174.900 0.259 0.000 1.225 94 G CA -0.035 45.131 45.100 0.110 0.000 0.849 94 G HN 0.626 nan 8.290 nan 0.000 0.581 95 I N -0.717 119.962 120.570 0.180 0.000 3.570 95 I HA 0.110 4.280 4.170 0.000 0.000 0.270 95 I C 1.973 178.174 176.117 0.141 0.000 1.162 95 I CA -0.136 61.273 61.300 0.182 0.000 1.413 95 I CB -0.152 37.911 38.000 0.105 0.000 1.437 95 I HN 0.584 nan 8.210 nan 0.000 0.457 96 Y N 2.134 122.319 120.300 -0.191 0.000 2.089 96 Y HA -0.029 4.521 4.550 0.000 0.000 0.282 96 Y C 0.846 176.629 175.900 -0.196 0.000 1.139 96 Y CA 1.248 59.072 58.100 -0.460 0.000 1.123 96 Y CB 0.102 38.220 38.460 -0.570 0.000 0.980 96 Y HN -0.225 nan 8.280 nan 0.000 0.493 97 V N 2.122 121.999 119.914 -0.062 0.000 2.409 97 V HA 0.211 4.331 4.120 0.000 0.000 0.291 97 V C -1.202 174.905 176.094 0.022 0.000 1.020 97 V CA -0.913 61.346 62.300 -0.067 0.000 0.848 97 V CB 1.343 33.163 31.823 -0.006 0.000 0.990 97 V HN 0.161 nan 8.190 nan 0.000 0.430 98 D N 5.497 125.925 120.400 0.047 0.000 2.454 98 D HA 0.421 5.062 4.640 0.000 0.000 0.225 98 D C -0.400 175.933 176.300 0.056 0.000 1.081 98 D CA -0.112 53.936 54.000 0.081 0.000 0.864 98 D CB 1.004 41.902 40.800 0.163 0.000 1.040 98 D HN 0.449 nan 8.370 nan 0.000 0.517 99 L N 3.562 124.796 121.223 0.019 0.000 2.783 99 L HA 0.397 4.737 4.340 0.000 0.000 0.265 99 L C 1.533 178.356 176.870 -0.079 0.000 1.398 99 L CA -0.534 54.315 54.840 0.015 0.000 0.802 99 L CB 1.561 43.663 42.059 0.071 0.000 1.126 99 L HN 0.506 nan 8.230 nan 0.000 0.529 100 G N -0.463 108.206 108.800 -0.218 0.000 2.920 100 G HA2 0.079 4.040 3.960 0.000 0.000 0.208 100 G HA3 0.079 4.040 3.960 0.000 0.000 0.208 100 G C 0.469 174.966 174.900 -0.671 0.000 1.159 100 G CA 0.245 45.022 45.100 -0.539 0.000 0.784 100 G HN 0.380 nan 8.290 nan 0.000 0.535 101 Q N -0.261 119.341 119.800 -0.330 0.000 2.458 101 Q HA 0.395 4.736 4.340 0.000 0.000 0.282 101 Q C -1.610 174.407 176.000 0.028 0.000 1.106 101 Q CA -0.831 54.861 55.803 -0.185 0.000 0.814 101 Q CB 2.228 30.806 28.738 -0.268 0.000 1.425 101 Q HN 0.080 nan 8.270 nan 0.000 0.437 102 D N 1.408 121.865 120.400 0.096 0.000 2.505 102 D HA 0.415 5.055 4.640 0.000 0.000 0.249 102 D C -0.884 175.486 176.300 0.117 0.000 1.082 102 D CA -0.519 53.582 54.000 0.167 0.000 0.839 102 D CB 1.633 42.544 40.800 0.185 0.000 1.317 102 D HN 0.103 nan 8.370 nan 0.000 0.497 103 K N 1.260 121.781 120.400 0.202 0.000 2.464 103 K HA 0.245 4.565 4.320 0.000 0.000 0.253 103 K C -0.479 176.262 176.600 0.234 0.000 0.933 103 K CA -0.721 55.686 56.287 0.199 0.000 0.801 103 K CB 2.903 35.565 32.500 0.271 0.000 1.271 103 K HN 0.390 nan 8.250 nan 0.000 0.430 104 E N 2.590 122.882 120.200 0.154 0.000 2.229 104 E HA 0.287 4.637 4.350 0.000 0.000 0.283 104 E C -1.211 175.510 176.600 0.202 0.000 1.030 104 E CA -0.486 55.996 56.400 0.137 0.000 0.836 104 E CB 1.056 30.794 29.700 0.063 0.000 1.068 104 E HN 0.230 nan 8.360 nan 0.000 0.401 105 V N 4.983 125.073 119.914 0.294 0.000 2.525 105 V HA 0.136 4.256 4.120 0.000 0.000 0.299 105 V C -0.412 175.850 176.094 0.279 0.000 1.034 105 V CA -0.770 61.717 62.300 0.311 0.000 0.863 105 V CB 1.667 33.749 31.823 0.431 0.000 0.999 105 V HN 0.826 nan 8.190 nan 0.000 0.423 106 D N 3.946 124.450 120.400 0.172 0.000 2.772 106 D HA -0.192 4.448 4.640 0.000 0.000 0.233 106 D C 1.348 177.706 176.300 0.097 0.000 1.143 106 D CA 1.708 55.785 54.000 0.127 0.000 0.700 106 D CB -1.047 39.837 40.800 0.139 0.000 1.076 106 D HN 1.511 nan 8.370 nan 0.000 0.430 107 G N -1.264 107.582 108.800 0.078 0.000 2.168 107 G HA2 -0.334 3.626 3.960 0.000 0.000 0.263 107 G HA3 -0.334 3.626 3.960 0.000 0.000 0.263 107 G C 0.437 175.337 174.900 0.001 0.000 0.977 107 G CA 0.901 46.023 45.100 0.036 0.000 0.659 107 G HN 0.536 nan 8.290 nan 0.000 0.533 108 T N 0.766 115.320 114.554 0.001 0.000 2.856 108 T HA 0.602 4.953 4.350 0.000 0.000 0.283 108 T C -0.259 174.296 174.700 -0.242 0.000 1.008 108 T CA -0.604 61.403 62.100 -0.155 0.000 0.997 108 T CB 1.787 70.502 68.868 -0.255 0.000 0.992 108 T HN 0.139 nan 8.240 nan 0.000 0.454 109 L N 3.868 124.926 121.223 -0.275 0.000 2.313 109 L HA 0.416 4.756 4.340 0.000 0.000 0.282 109 L C -0.782 175.909 176.870 -0.298 0.000 1.092 109 L CA -0.187 54.542 54.840 -0.185 0.000 0.831 109 L CB -0.399 41.560 42.059 -0.166 0.000 1.159 109 L HN 0.620 nan 8.230 nan 0.000 0.442 110 Y N 3.044 123.451 120.300 0.178 0.000 2.468 110 Y HA 0.552 5.102 4.550 0.000 0.000 0.342 110 Y C 0.471 176.553 175.900 0.304 0.000 1.021 110 Y CA -0.994 57.242 58.100 0.227 0.000 1.079 110 Y CB 1.439 39.984 38.460 0.141 0.000 1.226 110 Y HN 0.397 nan 8.280 nan 0.000 0.460 111 R N 1.803 122.573 120.500 0.449 0.000 2.390 111 R HA 0.246 4.586 4.340 0.000 0.000 0.291 111 R C -0.619 175.883 176.300 0.336 0.000 1.070 111 R CA -0.479 55.816 56.100 0.326 0.000 1.014 111 R CB 1.000 31.437 30.300 0.229 0.000 1.007 111 R HN 0.686 nan 8.270 nan 0.000 0.466 112 E N 3.836 124.107 120.200 0.119 0.000 2.256 112 E HA 0.327 4.677 4.350 0.000 0.000 0.268 112 E C -2.580 173.949 176.600 -0.118 0.000 0.877 112 E CA -2.474 53.830 56.400 -0.161 0.000 0.757 112 E CB 2.170 31.626 29.700 -0.407 0.000 1.183 112 E HN 0.190 nan 8.360 nan 0.000 0.418 113 P HA 0.055 nan 4.420 nan 0.000 0.266 113 P C -0.705 176.599 177.300 0.007 0.000 1.195 113 P CA 0.456 63.558 63.100 0.004 0.000 0.768 113 P CB 1.153 32.897 31.700 0.073 0.000 0.838 114 A N 2.839 125.636 122.820 -0.038 0.000 2.591 114 A HA 0.388 4.708 4.320 0.000 0.000 0.204 114 A C 1.079 178.598 177.584 -0.108 0.000 1.410 114 A CA 0.419 52.369 52.037 -0.146 0.000 1.065 114 A CB -0.436 18.360 19.000 -0.339 0.000 1.362 114 A HN 0.579 nan 8.150 nan 0.000 0.566 115 G N -0.008 108.707 108.800 -0.142 0.000 2.414 115 G HA2 0.388 4.348 3.960 0.000 0.000 0.236 115 G HA3 0.388 4.348 3.960 0.000 0.000 0.236 115 G C 0.315 175.196 174.900 -0.031 0.000 1.293 115 G CA -0.129 44.720 45.100 -0.418 0.000 0.869 115 G HN 0.102 nan 8.290 nan 0.000 0.556 116 L N 1.059 122.287 121.223 0.007 0.000 2.607 116 L HA 0.263 4.603 4.340 0.000 0.000 0.228 116 L C 0.893 177.967 176.870 0.341 0.000 1.123 116 L CA -0.340 54.617 54.840 0.196 0.000 0.890 116 L CB -0.575 41.572 42.059 0.146 0.000 1.103 116 L HN 0.379 nan 8.230 nan 0.000 0.468 117 c N 1.014 119.966 118.600 0.587 0.000 2.411 117 c HA 0.566 5.136 4.570 0.000 0.000 0.330 117 c C -2.046 172.218 174.090 0.292 0.000 1.224 117 c CA -1.264 55.326 56.329 0.435 0.000 1.770 117 c CB 1.827 44.558 42.510 0.369 0.000 2.297 117 c HN 0.136 nan 8.230 nan 0.000 0.507 118 P HA 0.262 nan 4.420 nan 0.000 0.275 118 P C -1.082 176.282 177.300 0.107 0.000 1.228 118 P CA 0.119 63.236 63.100 0.028 0.000 0.786 118 P CB 0.548 32.114 31.700 -0.223 0.000 0.927 119 I N 2.774 123.364 120.570 0.034 0.000 2.359 119 I HA 0.186 4.357 4.170 0.000 0.000 0.284 119 I C -0.125 176.049 176.117 0.095 0.000 1.018 119 I CA -1.011 60.359 61.300 0.117 0.000 1.173 119 I CB -0.268 37.776 38.000 0.073 0.000 1.326 119 I HN 0.318 nan 8.210 nan 0.000 0.462 120 W N 5.205 126.576 121.300 0.119 0.000 2.356 120 W HA 0.485 5.145 4.660 -0.001 0.000 0.311 120 W C 1.465 178.108 176.519 0.207 0.000 1.328 120 W CA 0.612 58.079 57.345 0.203 0.000 1.251 120 W CB 0.500 30.130 29.460 0.282 0.000 1.280 120 W HN 0.878 nan 8.180 nan 0.000 0.524 121 G N 2.143 111.145 108.800 0.335 0.000 2.184 121 G HA2 -0.369 3.591 3.960 0.000 0.000 0.264 121 G HA3 -0.369 3.591 3.960 0.000 0.000 0.264 121 G C 0.603 175.554 174.900 0.085 0.000 0.975 121 G CA 0.283 45.564 45.100 0.301 0.000 0.642 121 G HN 0.496 nan 8.290 nan 0.000 0.536 122 K N 1.027 121.338 120.400 -0.149 0.000 2.412 122 K HA 0.448 4.768 4.320 0.000 0.000 0.281 122 K C 0.539 177.076 176.600 -0.105 0.000 1.027 122 K CA 0.205 56.267 56.287 -0.376 0.000 0.989 122 K CB 0.002 32.209 32.500 -0.489 0.000 0.935 122 K HN 0.784 nan 8.250 nan 0.000 0.475 123 H N 1.285 120.139 119.070 -0.359 0.000 2.977 123 H HA 0.487 5.043 4.556 0.000 0.000 0.350 123 H C -0.927 173.855 175.328 -0.910 0.000 1.238 123 H CA -1.252 54.433 56.048 -0.604 0.000 1.124 123 H CB 0.828 30.370 29.762 -0.366 0.000 1.866 123 H HN 0.206 nan 8.280 nan 0.000 0.550 124 I N 1.328 120.915 120.570 -1.638 0.000 2.354 124 I HA 0.198 4.368 4.170 0.000 0.000 0.292 124 I C 0.080 175.828 176.117 -0.616 0.000 0.989 124 I CA -0.333 60.399 61.300 -0.947 0.000 1.188 124 I CB 1.315 38.857 38.000 -0.763 0.000 1.342 124 I HN 0.774 nan 8.210 nan 0.000 0.457 125 E N 6.132 126.171 120.200 -0.268 0.000 2.200 125 E HA 0.361 4.711 4.350 0.000 0.000 0.283 125 E C -1.342 175.291 176.600 0.054 0.000 1.015 125 E CA -0.718 55.638 56.400 -0.075 0.000 0.819 125 E CB 1.170 30.853 29.700 -0.029 0.000 1.081 125 E HN 0.282 nan 8.360 nan 0.000 0.397 126 L N 3.517 124.769 121.223 0.049 0.000 2.379 126 L HA 0.211 4.551 4.340 0.000 0.000 0.269 126 L C 0.343 177.283 176.870 0.116 0.000 1.084 126 L CA 0.085 55.005 54.840 0.132 0.000 0.802 126 L CB 1.291 43.295 42.059 -0.092 0.000 1.175 126 L HN 0.638 nan 8.230 nan 0.000 0.448 127 Q N 1.627 121.547 119.800 0.201 0.000 2.462 127 Q HA 0.307 4.647 4.340 0.000 0.000 0.395 127 Q C -0.699 175.336 176.000 0.058 0.000 0.911 127 Q CA -0.201 55.674 55.803 0.120 0.000 1.112 127 Q CB 0.826 29.651 28.738 0.146 0.000 1.350 127 Q HN 0.576 nan 8.270 nan 0.000 0.407 128 Q N 1.127 120.878 119.800 -0.082 0.000 2.312 128 Q HA 0.275 4.615 4.340 0.000 0.000 0.236 128 Q C -2.292 173.554 176.000 -0.257 0.000 0.965 128 Q CA -2.029 53.621 55.803 -0.255 0.000 0.894 128 Q CB 0.434 28.969 28.738 -0.337 0.000 1.225 128 Q HN 0.099 nan 8.270 nan 0.000 0.478 129 P HA -0.125 nan 4.420 nan 0.000 0.266 129 P C -1.028 176.220 177.300 -0.085 0.000 1.193 129 P CA 0.464 63.415 63.100 -0.248 0.000 0.770 129 P CB 0.384 31.884 31.700 -0.332 0.000 0.836 130 D N 4.195 124.590 120.400 -0.008 0.000 2.845 130 D HA 0.093 4.734 4.640 0.000 0.000 0.235 130 D C 0.713 177.055 176.300 0.070 0.000 1.158 130 D CA 0.346 54.369 54.000 0.038 0.000 0.990 130 D CB -0.159 40.657 40.800 0.026 0.000 1.094 130 D HN 0.420 nan 8.370 nan 0.000 0.486 131 R N -1.555 119.024 120.500 0.133 0.000 2.752 131 R HA 0.580 4.921 4.340 0.000 0.000 0.271 131 R C -3.249 173.172 176.300 0.202 0.000 1.026 131 R CA -1.868 54.316 56.100 0.140 0.000 0.901 131 R CB 0.151 30.527 30.300 0.127 0.000 1.243 131 R HN -0.282 nan 8.270 nan 0.000 0.463 132 P HA 0.040 nan 4.420 nan 0.000 0.266 132 P C -1.944 175.345 177.300 -0.019 0.000 1.193 132 P CA -0.746 62.375 63.100 0.034 0.000 0.770 132 P CB 0.249 31.954 31.700 0.010 0.000 0.836 133 P HA 0.123 nan 4.420 nan 0.000 0.254 133 P C -0.879 176.254 177.300 -0.278 0.000 1.494 133 P CA -0.025 62.920 63.100 -0.259 0.000 0.961 133 P CB -0.054 31.475 31.700 -0.284 0.000 1.493 134 Y N 0.404 120.711 120.300 0.012 0.000 2.327 134 Y HA 0.285 4.836 4.550 0.000 0.000 0.336 134 Y C 1.827 177.715 175.900 -0.019 0.000 1.035 134 Y CA -0.481 57.615 58.100 -0.007 0.000 1.165 134 Y CB 0.988 39.442 38.460 -0.011 0.000 1.181 134 Y HN -0.240 nan 8.280 nan 0.000 0.494 135 R N 1.174 121.737 120.500 0.106 0.000 2.290 135 R HA 0.028 4.368 4.340 0.000 0.000 0.197 135 R C -0.121 176.199 176.300 0.033 0.000 0.913 135 R CA 0.042 56.172 56.100 0.049 0.000 1.040 135 R CB -0.233 30.079 30.300 0.019 0.000 0.992 135 R HN 0.799 nan 8.270 nan 0.000 0.500 136 N N 2.476 121.185 118.700 0.016 0.000 2.698 136 N HA -0.221 4.519 4.740 0.000 0.000 0.258 136 N C -0.717 174.789 175.510 -0.006 0.000 0.978 136 N CA 0.801 53.833 53.050 -0.029 0.000 0.777 136 N CB -0.975 37.508 38.487 -0.007 0.000 0.907 136 N HN 0.257 nan 8.380 nan 0.000 0.543 137 N N 0.287 118.983 118.700 -0.006 0.000 2.581 137 N HA 0.098 4.838 4.740 0.000 0.000 0.279 137 N C 0.761 176.284 175.510 0.022 0.000 1.124 137 N CA -0.754 52.318 53.050 0.036 0.000 0.833 137 N CB 0.180 38.667 38.487 0.001 0.000 1.338 137 N HN 0.177 nan 8.380 nan 0.000 0.533 138 F N 2.516 122.310 119.950 -0.260 0.000 2.411 138 F HA 0.016 4.543 4.527 0.000 0.000 0.299 138 F C 0.498 176.170 175.800 -0.213 0.000 1.077 138 F CA 0.631 58.373 58.000 -0.429 0.000 1.439 138 F CB 0.069 38.609 39.000 -0.767 0.000 1.085 138 F HN 0.340 nan 8.300 nan 0.000 0.564 139 L N 0.251 121.109 121.223 -0.608 0.000 2.558 139 L HA 0.099 4.439 4.340 0.000 0.000 0.225 139 L C 0.981 177.679 176.870 -0.286 0.000 1.128 139 L CA -0.012 54.398 54.840 -0.716 0.000 0.868 139 L CB -0.531 40.997 42.059 -0.884 0.000 1.006 139 L HN 0.067 nan 8.230 nan 0.000 0.454 140 E N 0.954 121.072 120.200 -0.137 0.000 2.404 140 E HA 0.028 4.378 4.350 0.000 0.000 0.261 140 E C -0.506 176.099 176.600 0.008 0.000 1.074 140 E CA -0.148 56.231 56.400 -0.035 0.000 0.917 140 E CB 0.649 30.347 29.700 -0.005 0.000 0.965 140 E HN 0.017 nan 8.360 nan 0.000 0.433 141 D N 0.859 121.264 120.400 0.009 0.000 2.506 141 D HA -0.016 4.625 4.640 0.000 0.000 0.234 141 D C 0.106 176.419 176.300 0.022 0.000 1.143 141 D CA 0.013 54.006 54.000 -0.010 0.000 0.871 141 D CB 0.483 41.264 40.800 -0.033 0.000 1.190 141 D HN 0.157 nan 8.370 nan 0.000 0.459 142 V N 0.847 120.740 119.914 -0.035 0.000 2.814 142 V HA 0.156 4.277 4.120 0.000 0.000 0.307 142 V C -2.062 174.027 176.094 -0.009 0.000 1.089 142 V CA -1.161 61.114 62.300 -0.041 0.000 1.212 142 V CB -0.126 31.477 31.823 -0.367 0.000 0.912 142 V HN 0.444 nan 8.190 nan 0.000 0.497 143 P HA 0.193 nan 4.420 nan 0.000 0.275 143 P C 0.083 177.554 177.300 0.284 0.000 1.227 143 P CA -0.060 63.167 63.100 0.212 0.000 0.781 143 P CB 0.932 32.816 31.700 0.306 0.000 0.906 144 T N 0.949 115.629 114.554 0.210 0.000 2.802 144 T HA -0.021 4.329 4.350 0.000 0.000 0.305 144 T C 1.503 176.389 174.700 0.310 0.000 1.053 144 T CA 0.040 62.281 62.100 0.234 0.000 1.058 144 T CB 0.247 69.185 68.868 0.118 0.000 0.988 144 T HN 0.505 nan 8.240 nan 0.000 0.539 145 E N 1.434 121.800 120.200 0.278 0.000 2.106 145 E HA -0.116 4.234 4.350 0.000 0.000 0.192 145 E C 2.071 178.631 176.600 -0.066 0.000 0.984 145 E CA 1.250 57.651 56.400 0.003 0.000 0.806 145 E CB -0.012 29.699 29.700 0.018 0.000 0.750 145 E HN 0.571 nan 8.360 nan 0.000 0.458 146 K N 0.495 120.895 120.400 -0.001 0.000 2.063 146 K HA -0.236 4.084 4.320 0.000 0.000 0.208 146 K C 1.872 178.456 176.600 -0.027 0.000 1.048 146 K CA 1.845 58.114 56.287 -0.030 0.000 0.928 146 K CB -0.012 32.485 32.500 -0.006 0.000 0.713 146 K HN 0.180 nan 8.250 nan 0.000 0.442 147 E N -0.663 119.552 120.200 0.025 0.000 2.110 147 E HA -0.224 4.126 4.350 0.000 0.000 0.193 147 E C 1.831 178.469 176.600 0.062 0.000 0.988 147 E CA 1.399 57.819 56.400 0.034 0.000 0.804 147 E CB -0.210 29.526 29.700 0.060 0.000 0.745 147 E HN 0.461 nan 8.360 nan 0.000 0.458 148 Y N 1.417 121.658 120.300 -0.099 0.000 2.163 148 Y HA -0.243 4.307 4.550 0.000 0.000 0.288 148 Y C 1.973 177.772 175.900 -0.168 0.000 1.136 148 Y CA 0.928 58.938 58.100 -0.150 0.000 1.147 148 Y CB 0.253 38.480 38.460 -0.389 0.000 0.987 148 Y HN -0.140 nan 8.280 nan 0.000 0.509 149 K N 0.783 121.009 120.400 -0.290 0.000 2.097 149 K HA -0.186 4.134 4.320 0.000 0.000 0.206 149 K C 2.019 178.498 176.600 -0.202 0.000 1.049 149 K CA 1.778 57.855 56.287 -0.352 0.000 0.933 149 K CB -0.336 31.998 32.500 -0.278 0.000 0.717 149 K HN 0.509 nan 8.250 nan 0.000 0.442 150 Q N -0.460 119.270 119.800 -0.118 0.000 2.079 150 Q HA -0.109 4.231 4.340 0.000 0.000 0.200 150 Q C 2.041 178.001 176.000 -0.066 0.000 0.974 150 Q CA 1.792 57.547 55.803 -0.080 0.000 0.840 150 Q CB -0.121 28.581 28.738 -0.061 0.000 0.898 150 Q HN 0.430 nan 8.270 nan 0.000 0.430 151 S N -0.540 115.129 115.700 -0.052 0.000 2.428 151 S HA 0.113 4.583 4.470 0.000 0.000 0.230 151 S C 1.186 175.820 174.600 0.056 0.000 1.014 151 S CA 0.329 58.504 58.200 -0.042 0.000 0.957 151 S CB -0.396 62.740 63.200 -0.106 0.000 0.784 151 S HN 0.551 nan 8.310 nan 0.000 0.499 152 G N 1.724 110.531 108.800 0.012 0.000 2.698 152 G HA2 -0.219 3.741 3.960 0.000 0.000 0.233 152 G HA3 -0.219 3.741 3.960 0.000 0.000 0.233 152 G C -0.786 174.246 174.900 0.220 0.000 1.352 152 G CA -0.287 44.828 45.100 0.024 0.000 0.879 152 G HN 0.542 nan 8.290 nan 0.000 0.567 153 N N 2.296 121.127 118.700 0.218 0.000 2.530 153 N HA 0.487 5.227 4.740 0.000 0.000 0.273 153 N C -1.564 174.112 175.510 0.277 0.000 1.173 153 N CA -0.475 52.757 53.050 0.304 0.000 0.967 153 N CB 1.020 39.632 38.487 0.207 0.000 1.109 153 N HN 0.550 nan 8.380 nan 0.000 0.453 154 P HA 0.154 nan 4.420 nan 0.000 0.281 154 P C -0.106 177.440 177.300 0.410 0.000 1.281 154 P CA -0.764 62.508 63.100 0.287 0.000 0.811 154 P CB 0.787 32.638 31.700 0.252 0.000 1.154 155 L N 2.188 123.469 121.223 0.096 0.000 2.720 155 L HA -0.025 4.315 4.340 0.000 0.000 0.289 155 L C -1.672 175.455 176.870 0.428 0.000 1.232 155 L CA 0.019 54.853 54.840 -0.010 0.000 0.915 155 L CB -1.393 40.397 42.059 -0.449 0.000 1.184 155 L HN 0.404 nan 8.230 nan 0.000 0.491 156 P HA 0.471 nan 4.420 nan 0.000 0.328 156 P C 0.091 177.537 177.300 0.243 0.000 1.305 156 P CA 0.293 63.548 63.100 0.259 0.000 0.745 156 P CB 0.734 32.349 31.700 -0.142 0.000 1.462 157 G N -1.855 107.027 108.800 0.138 0.000 2.642 157 G HA2 0.168 4.128 3.960 0.000 0.000 0.231 157 G HA3 0.168 4.128 3.960 0.000 0.000 0.231 157 G C 0.013 175.020 174.900 0.178 0.000 1.338 157 G CA -0.173 45.010 45.100 0.139 0.000 0.883 157 G HN 0.822 nan 8.290 nan 0.000 0.570 158 G N -3.222 105.707 108.800 0.215 0.000 3.259 158 G HA2 0.654 4.615 3.960 0.000 0.000 0.178 158 G HA3 0.654 4.615 3.960 0.000 0.000 0.178 158 G C -0.074 175.164 174.900 0.563 0.000 1.129 158 G CA 0.487 45.767 45.100 0.300 0.000 0.816 158 G HN 0.697 nan 8.290 nan 0.000 0.634 159 F N 0.770 120.799 119.950 0.132 0.000 2.706 159 F HA 0.395 4.922 4.527 0.000 0.000 0.308 159 F C 1.150 176.971 175.800 0.035 0.000 1.095 159 F CA -1.278 56.813 58.000 0.152 0.000 1.244 159 F CB -0.128 38.991 39.000 0.199 0.000 1.063 159 F HN 0.192 nan 8.300 nan 0.000 0.582 160 N N 1.792 120.577 118.700 0.141 0.000 2.492 160 N HA -0.019 4.722 4.740 0.000 0.000 0.262 160 N C -0.398 175.074 175.510 -0.063 0.000 1.202 160 N CA -0.135 52.938 53.050 0.038 0.000 0.926 160 N CB 0.909 39.418 38.487 0.037 0.000 1.078 160 N HN 0.081 nan 8.380 nan 0.000 0.454 161 L N 4.366 125.524 121.223 -0.109 0.000 2.500 161 L HA 0.037 4.377 4.340 0.000 0.000 0.272 161 L C 1.284 177.973 176.870 -0.300 0.000 1.149 161 L CA 0.070 54.727 54.840 -0.305 0.000 0.897 161 L CB 0.064 41.952 42.059 -0.286 0.000 1.178 161 L HN 0.626 nan 8.230 nan 0.000 0.473 162 N N 3.843 122.238 118.700 -0.508 0.000 2.280 162 N HA -0.021 4.719 4.740 0.000 0.000 0.192 162 N C -0.149 175.246 175.510 -0.192 0.000 1.109 162 N CA -0.122 52.739 53.050 -0.315 0.000 0.855 162 N CB -0.190 38.124 38.487 -0.288 0.000 0.974 162 N HN 0.340 nan 8.380 nan 0.000 0.482 163 F N 1.700 121.558 119.950 -0.153 0.000 2.518 163 F HA 0.198 4.725 4.527 0.000 0.000 0.359 163 F C 1.273 177.051 175.800 -0.037 0.000 1.118 163 F CA -1.397 56.539 58.000 -0.107 0.000 1.287 163 F CB 0.468 39.397 39.000 -0.118 0.000 1.132 163 F HN -0.093 nan 8.300 nan 0.000 0.587 164 V N -0.375 119.654 119.914 0.190 0.000 3.193 164 V HA 0.716 4.836 4.120 0.000 0.000 0.320 164 V C -0.147 176.003 176.094 0.093 0.000 1.112 164 V CA -0.599 61.769 62.300 0.114 0.000 1.026 164 V CB 1.607 33.472 31.823 0.070 0.000 1.128 164 V HN 0.719 nan 8.190 nan 0.000 0.452 165 T N 0.706 115.307 114.554 0.079 0.000 2.929 165 T HA 0.538 4.888 4.350 0.000 0.000 0.284 165 T C -1.687 173.034 174.700 0.035 0.000 1.014 165 T CA -1.238 60.899 62.100 0.061 0.000 1.051 165 T CB 1.351 70.270 68.868 0.086 0.000 1.028 165 T HN 0.816 nan 8.240 nan 0.000 0.485 166 P HA -0.011 nan 4.420 nan 0.000 0.219 166 P C 0.352 177.662 177.300 0.016 0.000 1.144 166 P CA 0.695 63.801 63.100 0.011 0.000 0.806 166 P CB 0.220 31.923 31.700 0.005 0.000 0.771 170 R N 2.444 122.972 120.500 0.047 0.000 2.640 170 R HA 0.086 4.426 4.340 0.000 0.000 0.270 170 R C 0.865 177.277 176.300 0.187 0.000 1.024 170 R CA 0.226 56.375 56.100 0.082 0.000 1.085 170 R CB 0.452 30.766 30.300 0.024 0.000 0.963 170 R HN 0.576 nan 8.270 nan 0.000 0.426 171 I N 0.853 121.568 120.570 0.241 0.000 2.400 171 I HA -0.038 4.133 4.170 0.000 0.000 0.248 171 I C 0.728 177.099 176.117 0.424 0.000 1.109 171 I CA 1.197 62.730 61.300 0.388 0.000 1.425 171 I CB -0.529 37.630 38.000 0.265 0.000 1.094 171 I HN 0.521 nan 8.210 nan 0.000 0.425 172 S N 1.496 117.322 115.700 0.210 0.000 2.572 172 S HA 0.516 4.986 4.470 0.000 0.000 0.274 172 S C -2.717 171.896 174.600 0.022 0.000 1.150 172 S CA -1.117 57.165 58.200 0.137 0.000 0.944 172 S CB 2.176 65.455 63.200 0.132 0.000 1.071 172 S HN -0.151 nan 8.310 nan 0.000 0.479 173 P HA 0.407 nan 4.420 nan 0.000 0.276 173 P C -1.301 175.942 177.300 -0.095 0.000 1.252 173 P CA -0.490 62.448 63.100 -0.271 0.000 0.802 173 P CB 0.503 31.849 31.700 -0.589 0.000 1.035 174 F N 2.170 121.973 119.950 -0.244 0.000 2.536 174 F HA 0.397 4.924 4.527 -0.000 0.000 0.322 174 F C -2.320 173.336 175.800 -0.240 0.000 1.144 174 F CA -2.598 55.248 58.000 -0.257 0.000 0.924 174 F CB 2.209 40.935 39.000 -0.457 0.000 1.181 174 F HN 0.127 nan 8.300 nan 0.000 0.438 175 P HA 0.022 nan 4.420 nan 0.000 0.276 175 P C 0.487 177.786 177.300 -0.002 0.000 1.230 175 P CA -0.285 62.743 63.100 -0.119 0.000 0.776 175 P CB 1.307 32.889 31.700 -0.196 0.000 0.888 176 M N 3.821 123.449 119.600 0.047 0.000 2.106 176 M HA -0.212 4.268 4.480 0.000 0.000 0.259 176 M C 1.564 177.877 176.300 0.022 0.000 1.068 176 M CA 1.997 57.324 55.300 0.045 0.000 1.100 176 M CB -1.248 31.415 32.600 0.106 0.000 1.351 176 M HN 0.381 nan 8.290 nan 0.000 0.404 177 E N -0.600 119.606 120.200 0.009 0.000 2.160 177 E HA -0.199 4.151 4.350 0.000 0.000 0.195 177 E C 2.031 178.634 176.600 0.005 0.000 0.991 177 E CA 1.406 57.808 56.400 0.003 0.000 0.810 177 E CB -0.457 29.236 29.700 -0.011 0.000 0.742 177 E HN 0.522 nan 8.360 nan 0.000 0.466 178 L N 0.409 121.635 121.223 0.005 0.000 2.217 178 L HA -0.102 4.238 4.340 0.000 0.000 0.211 178 L C 2.196 179.143 176.870 0.127 0.000 1.107 178 L CA 0.637 55.513 54.840 0.059 0.000 0.783 178 L CB -0.118 41.943 42.059 0.002 0.000 0.919 178 L HN 0.194 nan 8.230 nan 0.000 0.442 179 L N -0.995 120.279 121.223 0.084 0.000 2.270 179 L HA -0.086 4.254 4.340 0.000 0.000 0.210 179 L C 2.348 179.209 176.870 -0.016 0.000 1.104 179 L CA 0.626 55.456 54.840 -0.018 0.000 0.804 179 L CB -0.287 41.691 42.059 -0.134 0.000 0.937 179 L HN 0.241 nan 8.230 nan 0.000 0.450 180 E N 0.682 120.881 120.200 -0.001 0.000 2.110 180 E HA -0.215 4.135 4.350 0.000 0.000 0.193 180 E C 1.818 178.423 176.600 0.008 0.000 0.988 180 E CA 1.085 57.487 56.400 0.002 0.000 0.804 180 E CB 0.054 29.760 29.700 0.010 0.000 0.745 180 E HN 0.447 nan 8.360 nan 0.000 0.458 181 K N 0.626 121.035 120.400 0.015 0.000 2.418 181 K HA 0.013 4.333 4.320 0.000 0.000 0.195 181 K C 0.782 177.394 176.600 0.021 0.000 1.035 181 K CA -0.072 56.225 56.287 0.017 0.000 1.003 181 K CB 0.113 32.624 32.500 0.017 0.000 0.793 181 K HN -0.079 nan 8.250 nan 0.000 0.494 182 N N 1.474 120.188 118.700 0.023 0.000 2.605 182 N HA 0.028 4.769 4.740 0.000 0.000 0.258 182 N C -0.032 175.485 175.510 0.013 0.000 1.156 182 N CA 0.136 53.199 53.050 0.023 0.000 1.008 182 N CB 0.610 39.108 38.487 0.019 0.000 1.354 182 N HN -0.047 nan 8.380 nan 0.000 0.509 183 S N 2.285 117.993 115.700 0.014 0.000 2.441 183 S HA -0.139 4.331 4.470 0.000 0.000 0.242 183 S C 1.297 175.904 174.600 0.010 0.000 1.018 183 S CA 0.856 59.063 58.200 0.011 0.000 0.988 183 S CB -0.062 63.144 63.200 0.011 0.000 0.778 183 S HN 0.641 nan 8.310 nan 0.000 0.498 184 N N 1.086 119.794 118.700 0.013 0.000 2.550 184 N HA 0.013 4.753 4.740 0.000 0.000 0.186 184 N C -0.098 175.419 175.510 0.013 0.000 1.110 184 N CA 0.593 53.651 53.050 0.014 0.000 0.912 184 N CB -0.066 38.431 38.487 0.016 0.000 0.968 184 N HN 0.350 nan 8.380 nan 0.000 0.448 185 I N 1.918 122.493 120.570 0.007 0.000 2.291 185 I HA 0.118 4.288 4.170 0.000 0.000 0.290 185 I C 1.002 177.117 176.117 -0.003 0.000 1.050 185 I CA -0.246 61.055 61.300 0.001 0.000 1.245 185 I CB 1.439 39.429 38.000 -0.017 0.000 1.405 185 I HN -0.214 nan 8.210 nan 0.000 0.478 186 K N 3.862 124.261 120.400 -0.001 0.000 2.361 186 K HA 0.212 4.532 4.320 0.000 0.000 0.196 186 K C 0.881 177.478 176.600 -0.005 0.000 1.039 186 K CA 0.080 56.365 56.287 -0.002 0.000 1.001 186 K CB 0.012 32.511 32.500 -0.001 0.000 0.795 186 K HN 0.591 nan 8.250 nan 0.000 0.495 187 A N 2.005 124.820 122.820 -0.009 0.000 2.561 187 A HA 0.059 4.379 4.320 0.000 0.000 0.234 187 A C 1.250 178.836 177.584 0.003 0.000 1.055 187 A CA 0.517 52.553 52.037 -0.002 0.000 0.756 187 A CB 0.136 19.134 19.000 -0.004 0.000 0.986 187 A HN 0.353 nan 8.150 nan 0.000 0.505 188 S N 0.728 116.433 115.700 0.008 0.000 2.548 188 S HA 0.130 4.600 4.470 0.000 0.000 0.215 188 S C 0.768 175.386 174.600 0.030 0.000 0.976 188 S CA 0.519 58.726 58.200 0.011 0.000 0.908 188 S CB -0.559 62.641 63.200 0.000 0.000 0.781 188 S HN 1.255 nan 8.310 nan 0.000 0.519 189 T N -1.068 113.521 114.554 0.058 0.000 2.940 189 T HA 0.475 4.825 4.350 0.000 0.000 0.288 189 T C 0.071 174.812 174.700 0.069 0.000 1.033 189 T CA -0.662 61.501 62.100 0.106 0.000 1.033 189 T CB 1.440 70.430 68.868 0.204 0.000 1.079 189 T HN -0.188 nan 8.240 nan 0.000 0.496 190 D N 0.406 120.853 120.400 0.078 0.000 2.104 190 D HA -0.093 4.547 4.640 0.000 0.000 0.194 190 D C 2.007 178.104 176.300 -0.339 0.000 0.994 190 D CA 0.892 54.846 54.000 -0.076 0.000 0.830 190 D CB -0.200 40.635 40.800 0.058 0.000 0.959 190 D HN 0.477 nan 8.370 nan 0.000 0.452 191 L N 0.648 121.786 121.223 -0.142 0.000 2.012 191 L HA -0.135 4.205 4.340 0.000 0.000 0.210 191 L C 2.261 178.959 176.870 -0.286 0.000 1.073 191 L CA 1.886 56.567 54.840 -0.265 0.000 0.748 191 L CB -0.692 41.432 42.059 0.108 0.000 0.891 191 L HN 0.093 nan 8.230 nan 0.000 0.431 192 G N -0.661 108.155 108.800 0.027 0.000 2.418 192 G HA2 -0.269 3.692 3.960 0.000 0.000 0.217 192 G HA3 -0.269 3.692 3.960 0.000 0.000 0.217 192 G C 1.623 176.452 174.900 -0.118 0.000 1.158 192 G CA 0.550 45.686 45.100 0.061 0.000 0.771 192 G HN 0.337 nan 8.290 nan 0.000 0.545 193 R N -0.613 119.800 120.500 -0.145 0.000 2.083 193 R HA -0.123 4.217 4.340 0.000 0.000 0.237 193 R C 2.681 178.824 176.300 -0.261 0.000 1.137 193 R CA 1.466 57.461 56.100 -0.175 0.000 0.951 193 R CB -0.933 29.268 30.300 -0.165 0.000 0.851 193 R HN 0.457 nan 8.270 nan 0.000 0.434 194 c N 0.354 118.696 118.600 -0.430 0.000 2.436 194 c HA -0.043 4.527 4.570 0.000 0.000 0.277 194 c C 2.923 176.628 174.090 -0.642 0.000 1.241 194 c CA 1.039 57.077 56.329 -0.485 0.000 1.721 194 c CB -1.020 41.116 42.510 -0.622 0.000 2.043 194 c HN 0.583 nan 8.230 nan 0.000 0.472 195 A N -0.126 122.130 122.820 -0.940 0.000 1.940 195 A HA -0.249 4.071 4.320 0.000 0.000 0.219 195 A C 2.196 179.566 177.584 -0.357 0.000 1.176 195 A CA 2.093 53.534 52.037 -0.994 0.000 0.631 195 A CB -0.941 17.651 19.000 -0.681 0.000 0.814 195 A HN 0.844 nan 8.150 nan 0.000 0.446 196 E N -1.449 118.625 120.200 -0.209 0.000 2.106 196 E HA -0.194 4.156 4.350 0.000 0.000 0.192 196 E C 1.748 178.354 176.600 0.009 0.000 0.984 196 E CA 1.190 57.559 56.400 -0.052 0.000 0.806 196 E CB -0.255 29.422 29.700 -0.038 0.000 0.750 196 E HN 0.596 nan 8.360 nan 0.000 0.458 197 F N 1.226 121.050 119.950 -0.209 0.000 2.134 197 F HA -0.141 4.387 4.527 0.001 0.000 0.299 197 F C 2.034 177.734 175.800 -0.167 0.000 1.097 197 F CA 1.571 59.441 58.000 -0.218 0.000 1.264 197 F CB -0.506 38.313 39.000 -0.301 0.000 1.001 197 F HN 0.089 nan 8.300 nan 0.000 0.479 198 A N -0.153 122.573 122.820 -0.157 0.000 1.902 198 A HA -0.227 4.094 4.320 0.000 0.000 0.217 198 A C 2.212 179.673 177.584 -0.206 0.000 1.181 198 A CA 1.560 53.499 52.037 -0.164 0.000 0.623 198 A CB -1.686 17.329 19.000 0.024 0.000 0.818 198 A HN 0.531 nan 8.150 nan 0.000 0.443 199 F N 0.342 120.119 119.950 -0.289 0.000 2.216 199 F HA -0.112 4.415 4.527 0.000 0.000 0.300 199 F C 1.687 177.314 175.800 -0.288 0.000 1.085 199 F CA 1.808 59.608 58.000 -0.334 0.000 1.326 199 F CB 0.083 38.915 39.000 -0.280 0.000 1.027 199 F HN 0.104 nan 8.300 nan 0.000 0.497 200 K N -0.221 120.016 120.400 -0.272 0.000 2.410 200 K HA 0.135 4.455 4.320 0.000 0.000 0.200 200 K C -0.311 176.074 176.600 -0.358 0.000 1.023 200 K CA 0.071 56.173 56.287 -0.308 0.000 1.149 200 K CB 0.377 32.793 32.500 -0.140 0.000 0.859 200 K HN 0.022 nan 8.250 nan 0.000 0.514 201 T N 1.599 115.907 114.554 -0.409 0.000 2.770 201 T HA 0.353 4.703 4.350 0.000 0.000 0.283 201 T C -0.330 174.206 174.700 -0.273 0.000 0.988 201 T CA -0.781 61.127 62.100 -0.320 0.000 0.957 201 T CB 1.464 70.126 68.868 -0.343 0.000 0.930 201 T HN -0.035 nan 8.240 nan 0.000 0.443 202 V N 0.334 120.122 119.914 -0.210 0.000 2.864 202 V HA 0.975 5.095 4.120 0.000 0.000 0.314 202 V C 0.226 176.252 176.094 -0.113 0.000 1.073 202 V CA -1.748 60.400 62.300 -0.253 0.000 0.956 202 V CB 1.273 32.966 31.823 -0.217 0.000 1.023 202 V HN 0.996 nan 8.190 nan 0.000 0.435 203 A N 5.067 127.771 122.820 -0.193 0.000 2.511 203 A HA 0.562 4.882 4.320 0.000 0.000 0.242 203 A C 0.219 177.873 177.584 0.118 0.000 1.069 203 A CA -0.130 51.966 52.037 0.099 0.000 0.763 203 A CB -0.173 18.872 19.000 0.075 0.000 1.001 203 A HN 0.817 nan 8.150 nan 0.000 0.498 204 M N 2.367 122.071 119.600 0.173 0.000 2.188 204 M HA 0.211 4.691 4.480 0.000 0.000 0.357 204 M C -0.071 176.303 176.300 0.125 0.000 1.204 204 M CA -0.803 54.557 55.300 0.099 0.000 1.095 204 M CB 0.513 33.138 32.600 0.042 0.000 1.604 204 M HN 0.635 nan 8.290 nan 0.000 0.464 205 D N 2.745 123.201 120.400 0.094 0.000 2.443 205 D HA -0.051 4.589 4.640 0.000 0.000 0.234 205 D C 1.185 177.523 176.300 0.064 0.000 1.172 205 D CA 0.289 54.343 54.000 0.089 0.000 0.878 205 D CB 0.933 41.772 40.800 0.065 0.000 1.204 205 D HN 0.556 nan 8.370 nan 0.000 0.453 206 K N 1.269 121.707 120.400 0.064 0.000 2.281 206 K HA -0.169 4.151 4.320 0.000 0.000 0.203 206 K C 0.294 176.912 176.600 0.030 0.000 1.046 206 K CA 0.700 57.014 56.287 0.044 0.000 0.938 206 K CB 0.062 32.591 32.500 0.049 0.000 0.737 206 K HN 0.178 nan 8.250 nan 0.000 0.458 210 A N 0.961 123.785 122.820 0.005 0.000 2.425 210 A HA 0.448 4.768 4.320 0.000 0.000 0.249 210 A C -0.277 177.308 177.584 0.003 0.000 1.084 210 A CA 0.661 52.695 52.037 -0.006 0.000 0.781 210 A CB 0.591 19.575 19.000 -0.026 0.000 1.019 210 A HN 0.426 nan 8.150 nan 0.000 0.490 211 T N 0.606 115.157 114.554 -0.005 0.000 2.930 211 T HA 0.404 4.755 4.350 0.000 0.000 0.290 211 T C 0.635 175.321 174.700 -0.023 0.000 1.052 211 T CA -0.555 61.554 62.100 0.015 0.000 1.017 211 T CB 1.382 70.281 68.868 0.051 0.000 1.137 211 T HN 0.588 nan 8.240 nan 0.000 0.511 212 K N 0.601 121.003 120.400 0.003 0.000 2.469 212 K HA 0.174 4.494 4.320 0.000 0.000 0.201 212 K C -0.587 175.987 176.600 -0.043 0.000 1.028 212 K CA -0.047 56.223 56.287 -0.028 0.000 1.170 212 K CB 0.055 32.557 32.500 0.002 0.000 0.874 212 K HN 0.421 nan 8.250 nan 0.000 0.507 213 Y N 1.681 121.855 120.300 -0.210 0.000 2.383 213 Y HA 0.185 4.735 4.550 0.000 0.000 0.344 213 Y C -0.398 175.168 175.900 -0.557 0.000 0.986 213 Y CA -0.604 57.280 58.100 -0.360 0.000 1.175 213 Y CB 0.474 38.636 38.460 -0.496 0.000 1.152 213 Y HN -0.126 nan 8.280 nan 0.000 0.511 214 R N 5.432 125.482 120.500 -0.751 0.000 2.445 214 R HA 0.291 4.632 4.340 0.000 0.000 0.308 214 R C -1.320 174.568 176.300 -0.687 0.000 0.961 214 R CA -0.893 54.786 56.100 -0.702 0.000 0.862 214 R CB 1.434 31.383 30.300 -0.585 0.000 1.144 214 R HN 0.643 nan 8.270 nan 0.000 0.447 215 Y N 3.000 123.146 120.300 -0.256 0.000 2.480 215 Y HA 0.105 4.655 4.550 0.000 0.000 0.338 215 Y C -1.498 174.325 175.900 -0.127 0.000 1.220 215 Y CA -1.693 56.306 58.100 -0.169 0.000 1.430 215 Y CB 0.018 38.447 38.460 -0.052 0.000 1.311 215 Y HN 0.364 nan 8.280 nan 0.000 0.575 216 P HA 0.091 nan 4.420 nan 0.000 0.272 216 P C -1.006 176.248 177.300 -0.077 0.000 1.240 216 P CA -0.125 62.901 63.100 -0.124 0.000 0.791 216 P CB 0.569 32.120 31.700 -0.247 0.000 0.978 217 F N -1.662 118.134 119.950 -0.258 0.000 2.631 217 F HA 0.780 5.307 4.527 0.001 0.000 0.328 217 F C -1.321 174.340 175.800 -0.230 0.000 1.067 217 F CA -1.476 56.438 58.000 -0.143 0.000 0.969 217 F CB 0.939 39.911 39.000 -0.047 0.000 1.332 217 F HN -0.022 nan 8.300 nan 0.000 0.490 218 V N 1.966 121.940 119.914 0.100 0.000 2.531 218 V HA 0.254 4.374 4.120 0.000 0.000 0.301 218 V C -1.517 174.824 176.094 0.411 0.000 1.034 218 V CA -0.733 61.641 62.300 0.122 0.000 0.865 218 V CB 1.478 33.327 31.823 0.043 0.000 0.995 218 V HN 0.767 nan 8.190 nan 0.000 0.424 219 Y N 3.810 124.258 120.300 0.247 0.000 2.383 219 Y HA 0.402 4.951 4.550 -0.000 0.000 0.344 219 Y C 0.257 176.157 175.900 0.001 0.000 0.986 219 Y CA -1.293 56.869 58.100 0.103 0.000 1.175 219 Y CB 1.018 39.480 38.460 0.003 0.000 1.152 219 Y HN 0.698 nan 8.280 nan 0.000 0.511 220 D N 3.993 124.183 120.400 -0.350 0.000 2.453 220 D HA 0.085 4.725 4.640 0.000 0.000 0.223 220 D C 0.628 176.377 176.300 -0.919 0.000 1.183 220 D CA 0.345 54.103 54.000 -0.405 0.000 0.933 220 D CB 0.945 41.693 40.800 -0.087 0.000 1.038 220 D HN 0.726 nan 8.370 nan 0.000 0.513 221 S N 3.139 118.259 115.700 -0.967 0.000 2.383 221 S HA -0.153 4.317 4.470 0.000 0.000 0.229 221 S C 1.793 176.141 174.600 -0.420 0.000 1.030 221 S CA 0.879 58.507 58.200 -0.954 0.000 1.002 221 S CB 0.253 62.977 63.200 -0.793 0.000 0.829 221 S HN 0.513 nan 8.310 nan 0.000 0.467 222 K N 0.988 121.274 120.400 -0.190 0.000 1.984 222 K HA -0.001 4.320 4.320 0.000 0.000 0.209 222 K C 1.830 178.346 176.600 -0.140 0.000 1.046 222 K CA 1.035 57.229 56.287 -0.155 0.000 0.934 222 K CB -0.154 32.185 32.500 -0.268 0.000 0.717 222 K HN 0.262 nan 8.250 nan 0.000 0.438 223 K N 0.463 120.783 120.400 -0.133 0.000 2.459 223 K HA 0.074 4.395 4.320 0.000 0.000 0.193 223 K C -0.093 176.442 176.600 -0.109 0.000 1.030 223 K CA 0.049 56.277 56.287 -0.098 0.000 1.026 223 K CB 0.239 32.702 32.500 -0.061 0.000 0.809 223 K HN 0.149 nan 8.250 nan 0.000 0.504 224 R N 0.691 121.076 120.500 -0.193 0.000 3.525 224 R HA -0.163 4.178 4.340 0.000 0.000 0.276 224 R C -0.827 175.481 176.300 0.014 0.000 1.116 224 R CA 0.391 56.433 56.100 -0.097 0.000 0.745 224 R CB -2.381 27.944 30.300 0.040 0.000 1.185 224 R HN 0.180 nan 8.270 nan 0.000 0.454 225 L N -0.346 120.826 121.223 -0.085 0.000 2.334 225 L HA 0.497 4.837 4.340 0.000 0.000 0.276 225 L C 0.378 177.277 176.870 0.048 0.000 1.014 225 L CA -0.979 53.826 54.840 -0.058 0.000 0.815 225 L CB 2.112 44.060 42.059 -0.185 0.000 1.268 225 L HN 0.158 nan 8.230 nan 0.000 0.428 226 c N 3.014 121.641 118.600 0.045 0.000 2.281 226 c HA 0.448 5.018 4.570 0.000 0.000 0.323 226 c C -0.123 173.984 174.090 0.028 0.000 1.270 226 c CA -0.436 55.989 56.329 0.161 0.000 1.559 226 c CB -0.362 42.184 42.510 0.058 0.000 2.239 226 c HN 0.655 nan 8.230 nan 0.000 0.488 227 H N 6.094 125.268 119.070 0.173 0.000 2.467 227 H HA 0.432 4.988 4.556 0.000 0.000 0.326 227 H C -0.140 175.281 175.328 0.156 0.000 1.094 227 H CA -0.260 55.854 56.048 0.109 0.000 1.253 227 H CB 1.395 31.146 29.762 -0.018 0.000 1.439 227 H HN 0.523 nan 8.280 nan 0.000 0.479 228 I N 5.063 125.770 120.570 0.228 0.000 2.336 228 I HA 0.125 4.295 4.170 0.000 0.000 0.292 228 I C 0.326 176.479 176.117 0.061 0.000 0.991 228 I CA -0.465 60.930 61.300 0.157 0.000 1.227 228 I CB 1.262 39.324 38.000 0.103 0.000 1.366 228 I HN 0.342 nan 8.210 nan 0.000 0.466 229 L N 6.721 127.984 121.223 0.066 0.000 2.259 229 L HA 0.197 4.537 4.340 0.000 0.000 0.288 229 L C 0.971 177.830 176.870 -0.019 0.000 1.051 229 L CA -0.613 54.274 54.840 0.078 0.000 0.824 229 L CB 0.510 42.685 42.059 0.194 0.000 1.206 229 L HN 0.546 nan 8.230 nan 0.000 0.429 230 Y N 3.830 123.942 120.300 -0.313 0.000 2.256 230 Y HA -0.106 4.444 4.550 0.000 0.000 0.288 230 Y C 0.978 176.944 175.900 0.110 0.000 1.155 230 Y CA 0.856 58.710 58.100 -0.410 0.000 1.203 230 Y CB 0.366 38.496 38.460 -0.550 0.000 0.980 230 Y HN 0.262 nan 8.280 nan 0.000 0.530 231 V N 2.041 121.979 119.914 0.040 0.000 2.408 231 V HA 0.073 4.193 4.120 0.000 0.000 0.267 231 V C 0.848 176.924 176.094 -0.030 0.000 1.047 231 V CA 0.652 62.914 62.300 -0.064 0.000 0.937 231 V CB 0.938 32.423 31.823 -0.564 0.000 0.999 231 V HN 0.425 nan 8.190 nan 0.000 0.472 232 S N 3.916 119.679 115.700 0.104 0.000 2.523 232 S HA 0.297 4.767 4.470 0.000 0.000 0.217 232 S C 0.624 175.308 174.600 0.140 0.000 0.996 232 S CA -0.353 57.940 58.200 0.155 0.000 0.921 232 S CB -0.007 63.292 63.200 0.166 0.000 0.829 232 S HN 0.565 nan 8.310 nan 0.000 0.495 233 M N 1.681 121.304 119.600 0.038 0.000 2.252 233 M HA 0.106 4.586 4.480 0.000 0.000 0.329 233 M C 0.943 177.356 176.300 0.189 0.000 1.101 233 M CA 0.671 56.017 55.300 0.076 0.000 1.117 233 M CB 0.155 32.766 32.600 0.018 0.000 1.563 233 M HN 0.245 nan 8.290 nan 0.000 0.445 234 Q N 1.035 121.024 119.800 0.316 0.000 2.254 234 Q HA 0.341 4.681 4.340 0.000 0.000 0.259 234 Q C -0.968 175.261 176.000 0.382 0.000 0.815 234 Q CA -0.015 55.967 55.803 0.298 0.000 0.961 234 Q CB 1.160 29.921 28.738 0.038 0.000 1.140 234 Q HN 0.571 nan 8.270 nan 0.000 0.502 235 L N 0.718 122.099 121.223 0.262 0.000 2.516 235 L HA 0.614 4.954 4.340 0.000 0.000 0.267 235 L C -1.861 174.804 176.870 -0.342 0.000 0.957 235 L CA -0.224 54.598 54.840 -0.030 0.000 0.860 235 L CB 2.063 44.110 42.059 -0.019 0.000 1.265 235 L HN 0.007 nan 8.230 nan 0.000 0.403 236 M N 4.389 123.545 119.600 -0.740 0.000 2.234 236 M HA 0.499 4.979 4.480 0.000 0.000 0.267 236 M C -1.895 174.103 176.300 -0.503 0.000 1.022 236 M CA -0.112 54.742 55.300 -0.743 0.000 0.993 236 M CB 1.643 33.627 32.600 -1.026 0.000 1.836 236 M HN 0.766 nan 8.290 nan 0.000 0.479 237 E N 2.136 122.156 120.200 -0.299 0.000 2.433 237 E HA 0.808 5.158 4.350 0.000 0.000 0.278 237 E C -0.828 175.761 176.600 -0.020 0.000 0.976 237 E CA -0.768 55.557 56.400 -0.124 0.000 0.793 237 E CB 2.620 32.273 29.700 -0.078 0.000 1.311 237 E HN 0.985 nan 8.360 nan 0.000 0.460 238 G N 1.327 110.167 108.800 0.068 0.000 2.911 238 G HA2 -0.148 3.812 3.960 0.000 0.000 0.686 238 G HA3 -0.148 3.812 3.960 0.000 0.000 0.686 238 G C -0.130 174.873 174.900 0.171 0.000 1.136 238 G CA -0.588 44.600 45.100 0.147 0.000 0.764 238 G HN 0.391 nan 8.290 nan 0.000 0.626 239 K N 0.236 120.697 120.400 0.102 0.000 2.439 239 K HA 0.065 4.386 4.320 0.000 0.000 0.197 239 K C 2.291 178.904 176.600 0.022 0.000 1.041 239 K CA 1.531 57.856 56.287 0.063 0.000 0.970 239 K CB -0.044 32.481 32.500 0.042 0.000 0.773 239 K HN 0.650 nan 8.250 nan 0.000 0.479 240 K N -1.637 118.746 120.400 -0.027 0.000 2.432 240 K HA -0.014 4.307 4.320 0.000 0.000 0.196 240 K C 0.912 177.319 176.600 -0.322 0.000 1.038 240 K CA 1.006 57.179 56.287 -0.190 0.000 0.986 240 K CB -0.027 32.294 32.500 -0.300 0.000 0.782 240 K HN 0.115 nan 8.250 nan 0.000 0.485 241 Y N 0.062 120.357 120.300 -0.008 0.000 2.559 241 Y HA 0.213 4.763 4.550 0.000 0.000 0.279 241 Y C 0.895 176.801 175.900 0.009 0.000 1.117 241 Y CA -0.649 57.438 58.100 -0.022 0.000 1.263 241 Y CB 0.911 39.328 38.460 -0.072 0.000 1.230 241 Y HN 0.206 nan 8.280 nan 0.000 0.528 242 c N 0.652 119.357 118.600 0.175 0.000 2.811 242 c HA 0.757 5.327 4.570 0.000 0.000 0.352 242 c C -0.268 173.908 174.090 0.144 0.000 1.098 242 c CA -0.864 55.555 56.329 0.150 0.000 1.295 242 c CB 0.456 42.992 42.510 0.044 0.000 1.758 242 c HN 0.336 nan 8.230 nan 0.000 0.488 243 S N 3.206 119.006 115.700 0.166 0.000 2.616 243 S HA 0.782 5.252 4.470 0.000 0.000 0.277 243 S C -0.641 174.038 174.600 0.132 0.000 1.234 243 S CA -0.560 57.716 58.200 0.128 0.000 1.028 243 S CB 1.415 64.682 63.200 0.112 0.000 0.988 243 S HN 1.232 nan 8.310 nan 0.000 0.522 244 V N 2.755 122.722 119.914 0.089 0.000 2.334 244 V HA 0.465 4.585 4.120 0.000 0.000 0.281 244 V C -0.189 175.931 176.094 0.042 0.000 1.016 244 V CA -0.844 61.501 62.300 0.075 0.000 0.832 244 V CB 0.390 32.249 31.823 0.060 0.000 0.999 244 V HN 1.048 nan 8.190 nan 0.000 0.439 245 K N 4.111 124.524 120.400 0.023 0.000 3.077 245 K HA -0.215 4.105 4.320 0.000 0.000 0.264 245 K C 1.092 177.671 176.600 -0.035 0.000 1.008 245 K CA 1.112 57.385 56.287 -0.025 0.000 0.740 245 K CB -1.449 31.047 32.500 -0.006 0.000 1.273 245 K HN 1.556 nan 8.250 nan 0.000 0.477 246 G N -1.213 107.566 108.800 -0.034 0.000 2.179 246 G HA2 -0.295 3.665 3.960 0.000 0.000 0.260 246 G HA3 -0.295 3.665 3.960 0.000 0.000 0.260 246 G C -0.371 174.543 174.900 0.024 0.000 0.977 246 G CA 0.320 45.408 45.100 -0.019 0.000 0.641 246 G HN 0.261 nan 8.290 nan 0.000 0.533 247 E N 1.343 121.562 120.200 0.031 0.000 2.129 247 E HA 0.434 4.784 4.350 0.000 0.000 0.268 247 E C -2.453 174.174 176.600 0.046 0.000 0.900 247 E CA -1.836 54.585 56.400 0.036 0.000 0.755 247 E CB 2.485 32.202 29.700 0.028 0.000 1.117 247 E HN 0.270 nan 8.360 nan 0.000 0.410 248 P HA 0.252 nan 4.420 nan 0.000 0.281 248 P C -2.204 175.128 177.300 0.053 0.000 1.249 248 P CA -1.644 61.482 63.100 0.043 0.000 0.810 248 P CB 0.812 32.533 31.700 0.036 0.000 1.008 249 P HA -0.055 nan 4.420 nan 0.000 0.236 249 P C 0.655 177.996 177.300 0.067 0.000 1.177 249 P CA 1.110 64.244 63.100 0.057 0.000 0.773 249 P CB -0.091 31.636 31.700 0.045 0.000 0.878 250 D N -0.919 119.517 120.400 0.060 0.000 2.350 250 D HA -0.000 4.640 4.640 0.000 0.000 0.213 250 D C 0.540 176.891 176.300 0.084 0.000 1.031 250 D CA 0.090 54.127 54.000 0.062 0.000 0.861 250 D CB -0.295 40.530 40.800 0.042 0.000 0.926 250 D HN 0.195 nan 8.370 nan 0.000 0.520 251 L N 1.138 122.419 121.223 0.096 0.000 2.334 251 L HA 0.187 4.527 4.340 0.000 0.000 0.277 251 L C 2.071 179.032 176.870 0.151 0.000 1.075 251 L CA -0.334 54.578 54.840 0.119 0.000 0.804 251 L CB 1.799 43.927 42.059 0.116 0.000 1.174 251 L HN -0.111 nan 8.230 nan 0.000 0.438 252 T N 0.103 114.753 114.554 0.160 0.000 2.896 252 T HA -0.066 4.285 4.350 0.000 0.000 0.263 252 T C 0.313 174.967 174.700 -0.077 0.000 1.050 252 T CA 0.279 62.437 62.100 0.097 0.000 1.140 252 T CB 0.023 68.951 68.868 0.101 0.000 0.877 252 T HN 0.375 nan 8.240 nan 0.000 0.457 253 W N 2.433 123.731 121.300 -0.004 0.000 2.365 253 W HA 0.509 5.169 4.660 -0.000 0.000 0.316 253 W C -0.307 176.208 176.519 -0.007 0.000 1.164 253 W CA -1.565 55.718 57.345 -0.103 0.000 1.204 253 W CB 0.537 29.918 29.460 -0.132 0.000 1.213 253 W HN 0.267 nan 8.180 nan 0.000 0.539 254 Y N 1.243 121.805 120.300 0.437 0.000 2.314 254 Y HA 0.448 4.998 4.550 0.000 0.000 0.334 254 Y C 0.581 176.756 175.900 0.459 0.000 1.266 254 Y CA -2.077 56.238 58.100 0.358 0.000 1.391 254 Y CB -0.470 38.164 38.460 0.290 0.000 1.306 254 Y HN 0.254 nan 8.280 nan 0.000 0.558 255 c N 4.037 122.900 118.600 0.437 0.000 2.656 255 c HA 0.629 5.199 4.570 0.000 0.000 0.391 255 c C -0.323 174.040 174.090 0.455 0.000 1.300 255 c CA -0.438 56.029 56.329 0.230 0.000 2.302 255 c CB -1.364 41.244 42.510 0.164 0.000 2.655 255 c HN 0.810 nan 8.230 nan 0.000 0.656 256 F N 1.355 121.451 119.950 0.244 0.000 2.744 256 F HA 0.718 5.245 4.527 0.000 0.000 0.311 256 F C -1.033 174.817 175.800 0.082 0.000 1.144 256 F CA -1.256 56.867 58.000 0.206 0.000 0.938 256 F CB 0.834 40.066 39.000 0.387 0.000 1.292 256 F HN 0.653 nan 8.300 nan 0.000 0.444 257 K N 0.095 120.650 120.400 0.258 0.000 2.587 257 K HA 0.699 5.020 4.320 0.000 0.000 0.276 257 K C -3.691 172.850 176.600 -0.099 0.000 0.956 257 K CA -1.946 54.380 56.287 0.065 0.000 0.857 257 K CB 2.314 34.831 32.500 0.028 0.000 1.431 257 K HN 0.324 nan 8.250 nan 0.000 0.420 258 P HA 0.319 nan 4.420 nan 0.000 0.274 258 P C -1.177 175.973 177.300 -0.250 0.000 1.231 258 P CA -0.653 62.182 63.100 -0.443 0.000 0.790 258 P CB 0.630 31.859 31.700 -0.784 0.000 0.951 259 R N 1.630 121.937 120.500 -0.322 0.000 2.626 259 R HA 0.452 4.792 4.340 0.000 0.000 0.274 259 R C -0.498 175.495 176.300 -0.512 0.000 1.031 259 R CA -0.723 55.181 56.100 -0.326 0.000 0.898 259 R CB 2.089 32.056 30.300 -0.554 0.000 1.222 259 R HN 0.458 nan 8.270 nan 0.000 0.455 260 K N 0.274 120.525 120.400 -0.249 0.000 2.221 260 K HA 0.551 4.871 4.320 0.000 0.000 0.243 260 K C -0.450 176.167 176.600 0.028 0.000 0.968 260 K CA -0.585 55.532 56.287 -0.283 0.000 0.846 260 K CB 2.354 34.422 32.500 -0.721 0.000 1.141 260 K HN 0.480 nan 8.250 nan 0.000 0.434 261 S N 0.369 116.241 115.700 0.286 0.000 2.536 261 S HA 0.184 4.654 4.470 0.000 0.000 0.298 261 S C 1.033 175.924 174.600 0.486 0.000 1.083 261 S CA -0.872 57.528 58.200 0.334 0.000 0.995 261 S CB 1.384 64.785 63.200 0.336 0.000 1.058 261 S HN 0.435 nan 8.310 nan 0.000 0.488 262 V N 2.264 122.379 119.914 0.336 0.000 2.469 262 V HA -0.013 4.108 4.120 0.000 0.000 0.251 262 V C 1.741 178.072 176.094 0.395 0.000 1.064 262 V CA 2.303 64.814 62.300 0.351 0.000 1.066 262 V CB -1.950 29.991 31.823 0.197 0.000 0.667 262 V HN 1.010 nan 8.190 nan 0.000 0.461 263 T N -3.785 110.914 114.554 0.242 0.000 2.964 263 T HA 0.274 4.624 4.350 0.000 0.000 0.250 263 T C 0.577 175.087 174.700 -0.315 0.000 0.982 263 T CA -0.159 61.918 62.100 -0.038 0.000 0.959 263 T CB 0.052 68.912 68.868 -0.013 0.000 1.141 263 T HN 0.558 nan 8.240 nan 0.000 0.494 264 E N 1.888 122.051 120.200 -0.062 0.000 2.231 264 E HA 0.440 4.790 4.350 0.000 0.000 0.277 264 E C -0.373 176.222 176.600 -0.008 0.000 0.999 264 E CA -0.717 55.639 56.400 -0.073 0.000 0.827 264 E CB 0.845 30.520 29.700 -0.041 0.000 1.101 264 E HN 0.137 nan 8.360 nan 0.000 0.393 265 N N 0.874 119.570 118.700 -0.006 0.000 2.850 265 N HA -0.180 4.560 4.740 0.000 0.000 0.249 265 N C 0.229 175.787 175.510 0.081 0.000 1.060 265 N CA 0.797 53.754 53.050 -0.155 0.000 0.825 265 N CB -1.792 36.374 38.487 -0.536 0.000 1.132 265 N HN 0.648 nan 8.380 nan 0.000 0.564 266 H N -0.687 118.475 119.070 0.153 0.000 2.489 266 H HA -0.112 4.444 4.556 0.000 0.000 0.295 266 H C 1.756 177.221 175.328 0.228 0.000 1.082 266 H CA 1.478 57.661 56.048 0.226 0.000 1.295 266 H CB -0.001 29.861 29.762 0.166 0.000 1.380 266 H HN 0.601 nan 8.280 nan 0.000 0.548 267 H N -0.214 118.987 119.070 0.219 0.000 2.539 267 H HA 0.158 4.714 4.556 0.000 0.000 0.267 267 H C 0.514 175.838 175.328 -0.006 0.000 0.982 267 H CA -0.084 56.029 56.048 0.108 0.000 1.146 267 H CB -0.158 29.605 29.762 0.002 0.000 1.382 267 H HN 0.203 nan 8.280 nan 0.000 0.577 268 L N 1.843 122.828 121.223 -0.396 0.000 2.305 268 L HA 0.367 4.707 4.340 0.000 0.000 0.281 268 L C -0.403 176.441 176.870 -0.043 0.000 1.085 268 L CA -0.471 54.235 54.840 -0.224 0.000 0.813 268 L CB 1.314 43.273 42.059 -0.167 0.000 1.157 268 L HN 0.045 nan 8.230 nan 0.000 0.436 269 I N 3.611 124.154 120.570 -0.046 0.000 2.447 269 I HA 0.274 4.444 4.170 0.000 0.000 0.287 269 I C -0.856 175.230 176.117 -0.053 0.000 1.023 269 I CA -0.493 60.749 61.300 -0.097 0.000 1.083 269 I CB 1.743 39.565 38.000 -0.297 0.000 1.245 269 I HN 0.390 nan 8.210 nan 0.000 0.434 270 Y N 5.017 125.185 120.300 -0.220 0.000 2.361 270 Y HA 0.824 5.374 4.550 0.000 0.000 0.332 270 Y C 0.242 175.813 175.900 -0.549 0.000 1.101 270 Y CA -0.237 57.664 58.100 -0.332 0.000 1.137 270 Y CB 1.885 40.260 38.460 -0.142 0.000 1.207 270 Y HN 0.605 nan 8.280 nan 0.000 0.463 271 G N 2.458 110.511 108.800 -1.246 0.000 2.732 271 G HA2 0.401 4.361 3.960 0.000 0.000 0.296 271 G HA3 0.401 4.361 3.960 0.000 0.000 0.296 271 G C -1.502 172.956 174.900 -0.737 0.000 1.448 271 G CA -0.674 43.856 45.100 -0.950 0.000 0.911 271 G HN 0.833 nan 8.290 nan 0.000 0.528 272 S N 0.166 115.802 115.700 -0.107 0.000 2.614 272 S HA 0.539 5.010 4.470 0.000 0.000 0.265 272 S C 1.852 176.561 174.600 0.182 0.000 1.303 272 S CA 0.560 58.785 58.200 0.042 0.000 1.000 272 S CB 1.544 64.851 63.200 0.179 0.000 0.935 272 S HN 1.861 nan 8.310 nan 0.000 0.551 273 A N 0.693 123.567 122.820 0.090 0.000 2.076 273 A HA -0.005 4.315 4.320 0.000 0.000 0.220 273 A C 1.616 179.153 177.584 -0.078 0.000 1.160 273 A CA 1.196 53.218 52.037 -0.024 0.000 0.653 273 A CB -1.235 17.566 19.000 -0.331 0.000 0.801 273 A HN 0.912 nan 8.150 nan 0.000 0.455 274 Y N -0.723 119.686 120.300 0.182 0.000 2.571 274 Y HA -0.053 4.497 4.550 0.000 0.000 0.294 274 Y C 2.223 178.140 175.900 0.029 0.000 1.141 274 Y CA 0.751 58.916 58.100 0.109 0.000 1.308 274 Y CB -0.381 38.110 38.460 0.052 0.000 1.002 274 Y HN 0.115 nan 8.280 nan 0.000 0.551 275 V N -0.549 119.479 119.914 0.190 0.000 2.720 275 V HA -0.228 3.892 4.120 0.000 0.000 0.256 275 V C 2.299 178.412 176.094 0.031 0.000 1.082 275 V CA 1.909 64.308 62.300 0.165 0.000 1.101 275 V CB -1.081 30.895 31.823 0.255 0.000 0.693 275 V HN 0.564 nan 8.190 nan 0.000 0.479 276 G N -0.998 107.763 108.800 -0.065 0.000 2.985 276 G HA2 -0.097 3.864 3.960 0.000 0.000 0.209 276 G HA3 -0.097 3.864 3.960 0.000 0.000 0.209 276 G C 1.338 175.940 174.900 -0.496 0.000 1.165 276 G CA 0.415 45.409 45.100 -0.177 0.000 0.776 276 G HN 0.565 nan 8.290 nan 0.000 0.541 277 E N 0.415 120.175 120.200 -0.733 0.000 2.046 277 E HA -0.041 4.309 4.350 0.000 0.000 0.190 277 E C 0.157 176.434 176.600 -0.539 0.000 0.982 277 E CA 0.528 56.201 56.400 -1.212 0.000 0.800 277 E CB 0.031 29.264 29.700 -0.780 0.000 0.756 277 E HN 0.418 nan 8.360 nan 0.000 0.449 278 N N 0.762 119.308 118.700 -0.256 0.000 2.746 278 N HA 0.136 4.876 4.740 0.000 0.000 0.250 278 N C -2.273 173.214 175.510 -0.037 0.000 1.146 278 N CA -1.011 51.968 53.050 -0.118 0.000 0.828 278 N CB 1.919 40.369 38.487 -0.062 0.000 1.158 278 N HN 0.093 nan 8.380 nan 0.000 0.519 279 P HA 0.000 nan 4.420 nan 0.000 0.233 279 P C -0.173 177.235 177.300 0.179 0.000 1.167 279 P CA 0.903 64.041 63.100 0.064 0.000 0.770 279 P CB 0.603 32.305 31.700 0.003 0.000 0.837 280 D N -0.338 120.091 120.400 0.048 0.000 2.366 280 D HA 0.125 4.765 4.640 0.000 0.000 0.205 280 D C 2.045 178.246 176.300 -0.166 0.000 1.022 280 D CA 0.400 54.355 54.000 -0.075 0.000 0.868 280 D CB -0.304 40.449 40.800 -0.078 0.000 0.953 280 D HN 0.010 nan 8.370 nan 0.000 0.514 281 A N 1.165 123.965 122.820 -0.033 0.000 1.948 281 A HA -0.219 4.101 4.320 0.000 0.000 0.220 281 A C 1.981 179.532 177.584 -0.055 0.000 1.177 281 A CA 1.436 53.455 52.037 -0.030 0.000 0.636 281 A CB -1.249 17.772 19.000 0.036 0.000 0.815 281 A HN 0.412 nan 8.150 nan 0.000 0.449 282 F N -0.269 119.705 119.950 0.040 0.000 2.269 282 F HA -0.107 4.420 4.527 -0.000 0.000 0.301 282 F C 1.634 177.475 175.800 0.069 0.000 1.082 282 F CA 1.205 59.252 58.000 0.078 0.000 1.360 282 F CB -0.738 38.353 39.000 0.151 0.000 1.041 282 F HN 0.136 nan 8.300 nan 0.000 0.512 283 I N 1.066 121.059 120.570 -0.961 0.000 2.264 283 I HA -0.289 3.881 4.170 0.000 0.000 0.248 283 I C 2.445 178.413 176.117 -0.249 0.000 1.111 283 I CA 1.922 62.851 61.300 -0.618 0.000 1.382 283 I CB -0.488 37.179 38.000 -0.554 0.000 1.060 283 I HN 0.501 nan 8.210 nan 0.000 0.418 284 S N -1.161 114.411 115.700 -0.214 0.000 2.526 284 S HA 0.165 4.635 4.470 0.000 0.000 0.220 284 S C 1.380 175.856 174.600 -0.206 0.000 1.017 284 S CA -0.427 57.678 58.200 -0.158 0.000 0.930 284 S CB 0.132 63.263 63.200 -0.116 0.000 0.856 284 S HN 0.328 nan 8.310 nan 0.000 0.497 285 K N 0.157 120.408 120.400 -0.247 0.000 2.374 285 K HA 0.385 4.705 4.320 0.000 0.000 0.202 285 K C -0.670 175.652 176.600 -0.465 0.000 1.040 285 K CA -0.157 55.793 56.287 -0.563 0.000 1.085 285 K CB 0.747 32.924 32.500 -0.539 0.000 0.873 285 K HN 0.294 nan 8.250 nan 0.000 0.539 286 c N 1.884 120.408 118.600 -0.126 0.000 2.561 286 c HA 0.368 4.938 4.570 0.000 0.000 0.319 286 c C -2.425 171.677 174.090 0.019 0.000 1.198 286 c CA -1.712 54.657 56.329 0.066 0.000 1.665 286 c CB 1.888 44.575 42.510 0.295 0.000 2.258 286 c HN 0.168 nan 8.230 nan 0.000 0.493 287 P HA 0.139 nan 4.420 nan 0.000 0.219 287 P C 0.290 177.643 177.300 0.088 0.000 1.832 287 P CA 0.263 63.378 63.100 0.025 0.000 1.014 287 P CB -0.043 31.806 31.700 0.248 0.000 1.939 288 N N 0.610 119.320 118.700 0.017 0.000 2.149 288 N HA -0.127 4.613 4.740 0.000 0.000 0.188 288 N C 0.633 175.819 175.510 -0.541 0.000 1.019 288 N CA 1.312 54.229 53.050 -0.222 0.000 0.857 288 N CB 0.003 38.465 38.487 -0.042 0.000 0.997 288 N HN 0.441 nan 8.380 nan 0.000 0.426 289 Q N -0.436 119.221 119.800 -0.237 0.000 2.301 289 Q HA 0.623 4.963 4.340 0.000 0.000 0.267 289 Q C -0.748 175.278 176.000 0.044 0.000 1.035 289 Q CA -0.583 55.117 55.803 -0.171 0.000 0.856 289 Q CB 1.790 30.437 28.738 -0.152 0.000 1.337 289 Q HN 0.232 nan 8.270 nan 0.000 0.450 290 A N 1.368 124.211 122.820 0.037 0.000 2.483 290 A HA 0.285 4.605 4.320 0.000 0.000 0.238 290 A C -0.780 176.812 177.584 0.013 0.000 1.070 290 A CA -0.125 51.953 52.037 0.069 0.000 0.770 290 A CB -0.017 19.037 19.000 0.090 0.000 1.008 290 A HN 0.582 nan 8.150 nan 0.000 0.497 291 L N 2.997 124.178 121.223 -0.071 0.000 2.283 291 L HA 0.367 4.707 4.340 0.000 0.000 0.281 291 L C 0.513 177.316 176.870 -0.111 0.000 1.033 291 L CA -0.117 54.704 54.840 -0.032 0.000 0.848 291 L CB 0.568 42.573 42.059 -0.089 0.000 1.226 291 L HN 0.763 nan 8.230 nan 0.000 0.429 292 R N 3.667 124.149 120.500 -0.031 0.000 2.390 292 R HA 0.510 4.850 4.340 0.000 0.000 0.291 292 R C 0.771 177.052 176.300 -0.031 0.000 1.070 292 R CA 0.722 56.786 56.100 -0.059 0.000 1.014 292 R CB 0.721 30.993 30.300 -0.046 0.000 1.007 292 R HN 0.934 nan 8.270 nan 0.000 0.466 293 G N 2.358 111.076 108.800 -0.136 0.000 2.157 293 G HA2 -0.270 3.690 3.960 0.000 0.000 0.239 293 G HA3 -0.270 3.690 3.960 0.000 0.000 0.239 293 G C -0.865 173.693 174.900 -0.571 0.000 0.982 293 G CA 0.158 45.077 45.100 -0.303 0.000 0.650 293 G HN 0.588 nan 8.290 nan 0.000 0.527 294 Y N -1.172 118.988 120.300 -0.234 0.000 2.562 294 Y HA 0.757 5.307 4.550 -0.000 0.000 0.345 294 Y C 0.440 176.029 175.900 -0.519 0.000 1.045 294 Y CA -1.164 56.743 58.100 -0.320 0.000 1.028 294 Y CB 1.546 39.838 38.460 -0.279 0.000 1.297 294 Y HN 0.100 nan 8.280 nan 0.000 0.463 295 R N 1.491 121.699 120.500 -0.486 0.000 2.338 295 R HA 0.455 4.795 4.340 0.000 0.000 0.317 295 R C -1.249 174.594 176.300 -0.762 0.000 0.968 295 R CA -0.555 54.930 56.100 -1.025 0.000 0.849 295 R CB 0.950 30.482 30.300 -1.279 0.000 1.128 295 R HN 0.556 nan 8.270 nan 0.000 0.448 296 F N 0.980 120.486 119.950 -0.740 0.000 2.553 296 F HA 0.280 4.807 4.527 0.000 0.000 0.356 296 F C 1.485 176.805 175.800 -0.800 0.000 1.142 296 F CA 0.454 58.034 58.000 -0.699 0.000 1.322 296 F CB 0.972 39.557 39.000 -0.692 0.000 1.126 296 F HN 0.558 nan 8.300 nan 0.000 0.599 297 G N 0.769 109.366 108.800 -0.338 0.000 2.727 297 G HA2 0.597 4.557 3.960 0.000 0.000 0.289 297 G HA3 0.597 4.557 3.960 0.000 0.000 0.289 297 G C -1.787 173.104 174.900 -0.016 0.000 1.418 297 G CA -0.781 44.204 45.100 -0.192 0.000 0.818 297 G HN 0.656 nan 8.290 nan 0.000 0.486 298 V N -3.196 116.770 119.914 0.086 0.000 2.604 298 V HA 0.663 4.783 4.120 0.000 0.000 0.305 298 V C -0.565 175.626 176.094 0.162 0.000 1.043 298 V CA -1.196 61.182 62.300 0.129 0.000 0.888 298 V CB 2.080 33.984 31.823 0.136 0.000 0.995 298 V HN 0.798 nan 8.190 nan 0.000 0.429 299 W N 4.502 125.817 121.300 0.025 0.000 2.437 299 W HA 0.544 5.204 4.660 0.000 0.000 0.312 299 W C -0.595 175.946 176.519 0.036 0.000 1.242 299 W CA -0.225 57.144 57.345 0.040 0.000 1.340 299 W CB 0.894 30.388 29.460 0.057 0.000 1.327 299 W HN 0.740 nan 8.180 nan 0.000 0.476 300 K N 5.086 125.351 120.400 -0.225 0.000 2.502 300 K HA 0.188 4.508 4.320 0.000 0.000 0.257 300 K C -0.063 176.366 176.600 -0.285 0.000 0.938 300 K CA -0.940 55.259 56.287 -0.147 0.000 0.819 300 K CB 2.242 34.707 32.500 -0.058 0.000 1.333 300 K HN 0.292 nan 8.250 nan 0.000 0.434 301 K N 0.337 120.645 120.400 -0.155 0.000 3.035 301 K HA -0.251 4.069 4.320 0.000 0.000 0.262 301 K C 0.382 176.840 176.600 -0.237 0.000 1.024 301 K CA 0.690 56.890 56.287 -0.145 0.000 0.748 301 K CB -1.862 30.567 32.500 -0.119 0.000 1.247 301 K HN 1.181 nan 8.250 nan 0.000 0.482 302 G N 0.639 109.259 108.800 -0.299 0.000 2.225 302 G HA2 -0.381 3.579 3.960 0.000 0.000 0.267 302 G HA3 -0.381 3.579 3.960 0.000 0.000 0.267 302 G C -0.012 174.391 174.900 -0.830 0.000 1.024 302 G CA 1.049 45.986 45.100 -0.272 0.000 0.784 302 G HN 0.822 nan 8.290 nan 0.000 0.507 303 R N -2.635 116.956 120.500 -1.516 0.000 2.728 303 R HA 0.585 4.925 4.340 0.000 0.000 0.274 303 R C -0.767 174.853 176.300 -1.134 0.000 1.030 303 R CA -0.502 54.754 56.100 -1.408 0.000 0.876 303 R CB 0.319 30.305 30.300 -0.524 0.000 1.259 303 R HN 0.554 nan 8.270 nan 0.000 0.468 304 c N 2.703 121.012 118.600 -0.484 0.000 2.349 304 c HA 0.469 5.039 4.570 0.000 0.000 0.348 304 c C -0.445 173.580 174.090 -0.108 0.000 1.223 304 c CA -0.477 55.799 56.329 -0.089 0.000 1.746 304 c CB -1.130 41.474 42.510 0.158 0.000 2.360 304 c HN 0.480 nan 8.230 nan 0.000 0.533 305 L N 7.122 128.293 121.223 -0.086 0.000 2.260 305 L HA 0.319 4.659 4.340 0.000 0.000 0.289 305 L C 0.521 177.385 176.870 -0.009 0.000 1.057 305 L CA 0.295 55.109 54.840 -0.043 0.000 0.811 305 L CB 0.640 42.687 42.059 -0.019 0.000 1.184 305 L HN 0.722 nan 8.230 nan 0.000 0.429 306 D N 1.014 121.387 120.400 -0.045 0.000 2.361 306 D HA -0.063 4.578 4.640 0.000 0.000 0.239 306 D C 0.862 177.287 176.300 0.209 0.000 1.200 306 D CA -0.058 53.911 54.000 -0.051 0.000 0.915 306 D CB 0.431 41.071 40.800 -0.268 0.000 1.170 306 D HN 0.339 nan 8.370 nan 0.000 0.444 307 Y N -0.494 120.013 120.300 0.346 0.000 2.298 307 Y HA -0.174 4.376 4.550 0.000 0.000 0.287 307 Y C 2.691 178.645 175.900 0.090 0.000 1.164 307 Y CA 1.488 59.713 58.100 0.209 0.000 1.229 307 Y CB -1.677 36.885 38.460 0.171 0.000 0.977 307 Y HN 0.667 nan 8.280 nan 0.000 0.538 308 T N -2.498 112.208 114.554 0.253 0.000 3.007 308 T HA -0.145 4.205 4.350 0.000 0.000 0.270 308 T C 1.261 176.005 174.700 0.074 0.000 1.107 308 T CA 1.376 63.526 62.100 0.083 0.000 1.118 308 T CB -0.204 68.653 68.868 -0.019 0.000 0.889 308 T HN 0.473 nan 8.240 nan 0.000 0.506 309 E N 0.024 120.275 120.200 0.085 0.000 2.479 309 E HA 0.201 4.551 4.350 0.000 0.000 0.193 309 E C -0.536 176.095 176.600 0.051 0.000 1.049 309 E CA -0.305 56.125 56.400 0.050 0.000 0.870 309 E CB 0.217 29.933 29.700 0.026 0.000 0.944 309 E HN 0.335 nan 8.360 nan 0.000 0.492 310 L N 0.597 121.865 121.223 0.075 0.000 2.307 310 L HA 0.108 4.448 4.340 0.000 0.000 0.282 310 L C 1.521 178.408 176.870 0.029 0.000 1.051 310 L CA 0.387 55.260 54.840 0.055 0.000 0.804 310 L CB 1.444 43.548 42.059 0.076 0.000 1.197 310 L HN -0.155 nan 8.230 nan 0.000 0.431 311 T N -0.006 114.557 114.554 0.015 0.000 2.867 311 T HA -0.109 4.242 4.350 0.000 0.000 0.268 311 T C 1.090 175.788 174.700 -0.003 0.000 1.057 311 T CA 1.525 63.630 62.100 0.007 0.000 1.136 311 T CB -0.049 68.822 68.868 0.005 0.000 0.874 311 T HN 0.733 nan 8.240 nan 0.000 0.466 312 D N 0.331 120.723 120.400 -0.013 0.000 2.340 312 D HA 0.038 4.678 4.640 0.000 0.000 0.220 312 D C 0.613 176.886 176.300 -0.046 0.000 1.039 312 D CA 0.051 54.035 54.000 -0.027 0.000 0.866 312 D CB -0.914 39.867 40.800 -0.032 0.000 0.913 312 D HN 0.230 nan 8.370 nan 0.000 0.523 313 T N 0.612 115.139 114.554 -0.045 0.000 2.932 313 T HA 0.218 4.568 4.350 0.000 0.000 0.312 313 T C 0.078 174.754 174.700 -0.039 0.000 1.071 313 T CA -0.204 61.858 62.100 -0.063 0.000 1.128 313 T CB 1.808 70.663 68.868 -0.022 0.000 0.984 313 T HN -0.129 nan 8.240 nan 0.000 0.549 314 V N 4.682 124.567 119.914 -0.049 0.000 2.384 314 V HA 0.430 4.550 4.120 0.000 0.000 0.287 314 V C 0.014 176.099 176.094 -0.016 0.000 1.020 314 V CA -0.651 61.632 62.300 -0.029 0.000 0.850 314 V CB 1.217 33.017 31.823 -0.038 0.000 0.987 314 V HN 0.712 nan 8.190 nan 0.000 0.436 315 I N 4.985 125.558 120.570 0.005 0.000 2.378 315 I HA 0.501 4.671 4.170 0.000 0.000 0.291 315 I C -0.061 176.067 176.117 0.018 0.000 0.992 315 I CA -0.338 60.979 61.300 0.029 0.000 1.154 315 I CB 1.520 39.563 38.000 0.072 0.000 1.315 315 I HN 0.583 nan 8.210 nan 0.000 0.448 316 E N 5.945 126.154 120.200 0.017 0.000 2.248 316 E HA 0.447 4.797 4.350 0.000 0.000 0.267 316 E C -0.952 175.647 176.600 -0.002 0.000 0.877 316 E CA -1.033 55.371 56.400 0.007 0.000 0.759 316 E CB 2.311 32.017 29.700 0.009 0.000 1.182 316 E HN 0.442 nan 8.360 nan 0.000 0.418 317 R N 1.089 121.583 120.500 -0.011 0.000 2.537 317 R HA 0.202 4.543 4.340 0.000 0.000 0.280 317 R C -0.022 176.287 176.300 0.014 0.000 1.058 317 R CA -0.040 56.047 56.100 -0.021 0.000 1.057 317 R CB 0.347 30.637 30.300 -0.017 0.000 0.973 317 R HN 0.289 nan 8.270 nan 0.000 0.438 318 V N -1.061 118.875 119.914 0.036 0.000 3.078 318 V HA 0.269 4.389 4.120 0.000 0.000 0.311 318 V C 0.540 176.708 176.094 0.124 0.000 1.138 318 V CA -0.885 61.473 62.300 0.098 0.000 1.007 318 V CB 2.071 33.998 31.823 0.174 0.000 1.045 318 V HN 0.866 nan 8.190 nan 0.000 0.432 319 E N 1.123 121.389 120.200 0.110 0.000 2.385 319 E HA 0.149 4.499 4.350 0.000 0.000 0.194 319 E C 0.502 177.168 176.600 0.109 0.000 1.013 319 E CA 1.075 57.533 56.400 0.097 0.000 0.866 319 E CB 0.568 30.306 29.700 0.064 0.000 0.832 319 E HN 1.042 nan 8.360 nan 0.000 0.500 320 S N -1.557 114.214 115.700 0.118 0.000 2.587 320 S HA 0.298 4.768 4.470 0.000 0.000 0.269 320 S C 0.337 174.885 174.600 -0.086 0.000 1.154 320 S CA -0.909 57.290 58.200 -0.002 0.000 0.824 320 S CB 1.481 64.680 63.200 -0.003 0.000 1.118 320 S HN -0.025 nan 8.310 nan 0.000 0.462 321 K N 0.745 120.915 120.400 -0.384 0.000 2.009 321 K HA -0.100 4.220 4.320 0.000 0.000 0.210 321 K C 2.373 178.973 176.600 -0.001 0.000 1.049 321 K CA 1.626 57.750 56.287 -0.272 0.000 0.929 321 K CB -0.750 31.634 32.500 -0.193 0.000 0.714 321 K HN 0.711 nan 8.250 nan 0.000 0.440 322 A N 1.625 124.433 122.820 -0.020 0.000 1.940 322 A HA -0.260 4.060 4.320 0.000 0.000 0.219 322 A C 2.177 179.842 177.584 0.134 0.000 1.176 322 A CA 1.648 53.709 52.037 0.041 0.000 0.631 322 A CB -0.573 18.485 19.000 0.097 0.000 0.814 322 A HN 0.418 nan 8.150 nan 0.000 0.446 323 Q N -0.985 118.879 119.800 0.106 0.000 2.124 323 Q HA -0.211 4.129 4.340 0.000 0.000 0.202 323 Q C 2.202 178.265 176.000 0.106 0.000 0.977 323 Q CA 1.784 57.652 55.803 0.109 0.000 0.850 323 Q CB -0.419 28.378 28.738 0.099 0.000 0.901 323 Q HN 0.711 nan 8.270 nan 0.000 0.429 324 c N -0.043 118.651 118.600 0.158 0.000 2.436 324 c HA -0.163 4.407 4.570 0.000 0.000 0.277 324 c C 2.307 176.470 174.090 0.123 0.000 1.241 324 c CA 1.021 57.477 56.329 0.211 0.000 1.721 324 c CB -1.536 41.232 42.510 0.429 0.000 2.043 324 c HN 0.909 nan 8.230 nan 0.000 0.472 325 W N 1.217 122.271 121.300 -0.410 0.000 2.304 325 W HA -0.185 4.475 4.660 0.001 0.000 0.315 325 W C 2.058 178.471 176.519 -0.178 0.000 1.233 325 W CA 2.691 59.653 57.345 -0.638 0.000 1.261 325 W CB -0.796 27.949 29.460 -1.191 0.000 1.150 325 W HN 0.201 nan 8.180 nan 0.000 0.494 326 V N 1.309 121.074 119.914 -0.247 0.000 2.332 326 V HA -0.344 3.777 4.120 0.000 0.000 0.248 326 V C 2.374 178.380 176.094 -0.147 0.000 1.055 326 V CA 2.509 64.613 62.300 -0.327 0.000 1.038 326 V CB -0.978 30.788 31.823 -0.096 0.000 0.651 326 V HN 0.183 nan 8.190 nan 0.000 0.450 327 K N 0.355 120.722 120.400 -0.056 0.000 2.211 327 K HA -0.177 4.143 4.320 0.000 0.000 0.204 327 K C 2.184 178.762 176.600 -0.036 0.000 1.047 327 K CA 1.838 58.106 56.287 -0.032 0.000 0.935 327 K CB -0.454 32.053 32.500 0.012 0.000 0.728 327 K HN 0.762 nan 8.250 nan 0.000 0.452 328 T N -1.257 113.289 114.554 -0.014 0.000 2.915 328 T HA -0.146 4.204 4.350 0.000 0.000 0.269 328 T C 1.622 176.311 174.700 -0.018 0.000 1.071 328 T CA 0.744 62.858 62.100 0.022 0.000 1.132 328 T CB -0.250 68.699 68.868 0.135 0.000 0.878 328 T HN 0.201 nan 8.240 nan 0.000 0.479 329 F N 1.817 121.633 119.950 -0.222 0.000 2.317 329 F HA 0.337 4.864 4.527 0.001 0.000 0.293 329 F C 2.162 177.893 175.800 -0.116 0.000 1.085 329 F CA 0.537 58.424 58.000 -0.188 0.000 1.390 329 F CB 0.230 39.048 39.000 -0.303 0.000 1.077 329 F HN 0.110 nan 8.300 nan 0.000 0.517 330 E N 0.272 120.365 120.200 -0.179 0.000 2.452 330 E HA 0.002 4.352 4.350 0.000 0.000 0.197 330 E C 0.115 176.490 176.600 -0.375 0.000 1.022 330 E CA 0.010 56.230 56.400 -0.300 0.000 0.890 330 E CB -0.320 29.339 29.700 -0.068 0.000 0.918 330 E HN 0.528 nan 8.360 nan 0.000 0.496 331 N N 1.301 119.839 118.700 -0.269 0.000 2.344 331 N HA -0.102 4.639 4.740 0.000 0.000 0.236 331 N C 0.351 175.680 175.510 -0.300 0.000 1.279 331 N CA 0.134 53.047 53.050 -0.228 0.000 0.882 331 N CB 0.618 39.020 38.487 -0.141 0.000 1.110 331 N HN -0.307 nan 8.380 nan 0.000 0.436 332 D N 0.755 121.020 120.400 -0.225 0.000 2.172 332 D HA -0.116 4.524 4.640 0.000 0.000 0.196 332 D C 1.572 177.772 176.300 -0.167 0.000 0.999 332 D CA 1.762 55.653 54.000 -0.182 0.000 0.856 332 D CB -0.530 40.219 40.800 -0.086 0.000 0.934 332 D HN 0.820 nan 8.370 nan 0.000 0.453 333 G N -0.328 108.381 108.800 -0.152 0.000 3.088 333 G HA2 0.074 4.034 3.960 0.000 0.000 0.217 333 G HA3 0.074 4.034 3.960 0.000 0.000 0.217 333 G C 0.520 175.335 174.900 -0.142 0.000 1.159 333 G CA -0.186 44.843 45.100 -0.118 0.000 0.760 333 G HN 0.221 nan 8.290 nan 0.000 0.550 334 V N 1.630 121.418 119.914 -0.210 0.000 2.901 334 V HA 0.432 4.552 4.120 0.000 0.000 0.307 334 V C 0.978 176.978 176.094 -0.156 0.000 1.084 334 V CA -0.261 61.911 62.300 -0.214 0.000 1.184 334 V CB 0.603 32.227 31.823 -0.331 0.000 0.941 334 V HN 0.485 nan 8.190 nan 0.000 0.493 335 A N 5.560 128.320 122.820 -0.099 0.000 2.553 335 A HA 0.443 4.763 4.320 0.000 0.000 0.258 335 A C 0.403 177.971 177.584 -0.026 0.000 1.069 335 A CA 1.164 53.177 52.037 -0.039 0.000 0.767 335 A CB -0.142 18.870 19.000 0.020 0.000 0.997 335 A HN 1.348 nan 8.150 nan 0.000 0.512 336 S N 1.176 116.854 115.700 -0.036 0.000 2.546 336 S HA 0.468 4.939 4.470 0.000 0.000 0.272 336 S C -0.541 174.033 174.600 -0.044 0.000 1.140 336 S CA -0.722 57.470 58.200 -0.013 0.000 0.920 336 S CB 1.249 64.430 63.200 -0.032 0.000 1.083 336 S HN 0.591 nan 8.310 nan 0.000 0.476 337 D N 2.422 122.812 120.400 -0.016 0.000 2.342 337 D HA 0.151 4.791 4.640 0.000 0.000 0.221 337 D C 0.153 176.410 176.300 -0.071 0.000 1.101 337 D CA 0.429 54.416 54.000 -0.022 0.000 0.837 337 D CB 0.449 41.269 40.800 0.033 0.000 0.938 337 D HN 0.591 nan 8.370 nan 0.000 0.508 338 Q N 1.114 120.856 119.800 -0.096 0.000 3.712 338 Q HA 0.158 4.498 4.340 0.000 0.000 0.242 338 Q C -2.792 173.132 176.000 -0.125 0.000 0.837 338 Q CA -1.324 54.408 55.803 -0.119 0.000 0.826 338 Q CB 1.475 30.185 28.738 -0.046 0.000 1.529 338 Q HN -0.101 nan 8.270 nan 0.000 0.405 339 P HA -0.083 nan 4.420 nan 0.000 0.262 339 P C 0.245 177.508 177.300 -0.062 0.000 1.182 339 P CA 0.584 63.575 63.100 -0.182 0.000 0.761 339 P CB 0.406 31.894 31.700 -0.354 0.000 0.795 340 H N 0.994 120.011 119.070 -0.088 0.000 2.489 340 H HA -0.134 4.422 4.556 0.000 0.000 0.295 340 H C 1.129 176.448 175.328 -0.016 0.000 1.082 340 H CA 1.788 57.800 56.048 -0.060 0.000 1.295 340 H CB -0.863 28.855 29.762 -0.075 0.000 1.380 340 H HN 0.380 nan 8.280 nan 0.000 0.548 341 T N -2.976 111.293 114.554 -0.475 0.000 3.054 341 T HA 0.007 4.357 4.350 0.000 0.000 0.259 341 T C 0.580 175.258 174.700 -0.037 0.000 1.092 341 T CA -0.292 61.608 62.100 -0.333 0.000 1.121 341 T CB -0.506 68.160 68.868 -0.336 0.000 0.912 341 T HN 0.400 nan 8.240 nan 0.000 0.489 342 Y N 3.411 123.603 120.300 -0.180 0.000 2.497 342 Y HA 0.282 4.832 4.550 0.000 0.000 0.334 342 Y C -1.707 174.127 175.900 -0.110 0.000 1.199 342 Y CA -2.645 55.382 58.100 -0.122 0.000 1.425 342 Y CB 0.342 38.741 38.460 -0.101 0.000 1.291 342 Y HN 0.118 nan 8.280 nan 0.000 0.562 343 P HA 0.000 nan 4.420 nan 0.000 0.268 343 P C -1.084 176.223 177.300 0.012 0.000 1.205 343 P CA -0.229 62.876 63.100 0.008 0.000 0.771 343 P CB 0.947 32.642 31.700 -0.009 0.000 0.858 344 L N 3.802 125.013 121.223 -0.020 0.000 2.265 344 L HA 0.299 4.639 4.340 0.000 0.000 0.289 344 L C 0.842 177.770 176.870 0.098 0.000 1.033 344 L CA 0.264 55.074 54.840 -0.051 0.000 0.814 344 L CB 0.680 42.558 42.059 -0.301 0.000 1.203 344 L HN 0.444 nan 8.230 nan 0.000 0.423 345 T N -0.236 114.352 114.554 0.057 0.000 3.240 345 T HA 0.455 4.805 4.350 0.000 0.000 0.248 345 T C 0.176 174.911 174.700 0.057 0.000 0.929 345 T CA 0.065 62.203 62.100 0.063 0.000 0.939 345 T CB -0.586 68.295 68.868 0.022 0.000 1.114 345 T HN 0.592 nan 8.240 nan 0.000 0.558 346 S N 0.184 115.943 115.700 0.098 0.000 2.596 346 S HA 0.670 5.140 4.470 0.000 0.000 0.270 346 S C -1.397 173.286 174.600 0.138 0.000 1.155 346 S CA -1.148 57.094 58.200 0.070 0.000 0.827 346 S CB 2.141 65.357 63.200 0.027 0.000 1.130 346 S HN 0.680 nan 8.310 nan 0.000 0.467 347 Q N 0.438 120.284 119.800 0.077 0.000 2.484 347 Q HA 0.831 5.172 4.340 0.000 0.000 0.285 347 Q C -1.374 174.637 176.000 0.019 0.000 1.097 347 Q CA -1.567 54.288 55.803 0.087 0.000 0.802 347 Q CB 2.159 30.907 28.738 0.016 0.000 1.444 347 Q HN 1.131 nan 8.270 nan 0.000 0.429 348 A N 1.233 124.056 122.820 0.004 0.000 2.319 348 A HA 0.702 5.022 4.320 0.000 0.000 0.310 348 A C -0.634 177.050 177.584 0.167 0.000 1.152 348 A CA -0.409 51.591 52.037 -0.062 0.000 0.783 348 A CB 1.339 20.067 19.000 -0.454 0.000 1.184 348 A HN 0.819 nan 8.150 nan 0.000 0.474 349 S N 1.990 117.775 115.700 0.143 0.000 2.837 349 S HA 0.665 5.135 4.470 0.000 0.000 0.314 349 S C 0.002 174.663 174.600 0.102 0.000 1.098 349 S CA -0.792 57.524 58.200 0.192 0.000 0.903 349 S CB 0.286 63.575 63.200 0.148 0.000 1.310 349 S HN 0.964 nan 8.310 nan 0.000 0.581 350 W N 1.824 123.076 121.300 -0.080 0.000 2.314 350 W HA -0.004 4.656 4.660 0.000 0.000 0.339 350 W C 0.059 176.452 176.519 -0.211 0.000 1.293 350 W CA 0.967 58.191 57.345 -0.202 0.000 1.288 350 W CB -0.300 29.180 29.460 0.032 0.000 1.186 350 W HN 0.994 nan 8.180 nan 0.000 0.566 351 N N 2.349 120.111 118.700 -1.564 0.000 2.800 351 N HA -0.210 4.530 4.740 0.000 0.000 0.250 351 N C -1.492 173.406 175.510 -1.020 0.000 1.078 351 N CA 1.540 53.845 53.050 -1.243 0.000 0.804 351 N CB -1.121 37.017 38.487 -0.582 0.000 1.135 351 N HN 0.339 nan 8.380 nan 0.000 0.565 352 D N -0.884 118.917 120.400 -0.997 0.000 2.329 352 D HA 0.330 4.970 4.640 0.000 0.000 0.232 352 D C 0.609 176.443 176.300 -0.777 0.000 1.088 352 D CA -0.212 53.413 54.000 -0.625 0.000 0.835 352 D CB 0.161 40.786 40.800 -0.291 0.000 1.078 352 D HN 0.362 nan 8.370 nan 0.000 0.495 353 W N 0.784 121.867 121.300 -0.361 0.000 2.782 353 W HA 0.190 4.851 4.660 0.001 0.000 0.268 353 W C 0.077 176.446 176.519 -0.251 0.000 1.043 353 W CA -0.497 56.634 57.345 -0.357 0.000 1.387 353 W CB 0.652 29.770 29.460 -0.571 0.000 0.904 353 W HN 0.268 nan 8.180 nan 0.000 0.625 354 W N 2.293 123.519 121.300 -0.123 0.000 2.689 354 W HA 0.471 5.131 4.660 0.000 0.000 0.340 354 W C -2.370 174.164 176.519 0.025 0.000 1.060 354 W CA -3.527 53.744 57.345 -0.124 0.000 1.218 354 W CB -0.616 28.606 29.460 -0.397 0.000 1.410 354 W HN -0.449 nan 8.180 nan 0.000 0.528 355 P HA 0.144 nan 4.420 nan 0.000 0.271 355 P C -0.075 177.422 177.300 0.328 0.000 1.220 355 P CA 0.012 63.246 63.100 0.223 0.000 0.768 355 P CB 0.675 32.473 31.700 0.164 0.000 0.848 356 L N 2.930 124.275 121.223 0.203 0.000 2.439 356 L HA 0.128 4.468 4.340 0.000 0.000 0.269 356 L C 1.350 178.272 176.870 0.087 0.000 1.179 356 L CA -0.444 54.460 54.840 0.106 0.000 0.828 356 L CB -0.142 41.923 42.059 0.009 0.000 1.106 356 L HN 0.529 nan 8.230 nan 0.000 0.467 357 H N 3.428 122.491 119.070 -0.010 0.000 3.034 357 H HA 0.067 4.623 4.556 0.000 0.000 0.324 357 H C -0.916 174.407 175.328 -0.008 0.000 1.015 357 H CA 0.304 56.358 56.048 0.009 0.000 1.429 357 H CB 0.453 30.205 29.762 -0.017 0.000 1.429 357 H HN 0.437 nan 8.280 nan 0.000 0.585 358 Q N 3.896 123.301 119.800 -0.657 0.000 2.285 358 Q HA 0.211 4.551 4.340 0.000 0.000 0.269 358 Q C 0.704 176.378 176.000 -0.543 0.000 1.030 358 Q CA -0.821 54.721 55.803 -0.435 0.000 0.788 358 Q CB 2.165 30.798 28.738 -0.174 0.000 1.266 358 Q HN 0.719 nan 8.270 nan 0.000 0.438 359 S N 2.033 117.543 115.700 -0.316 0.000 2.390 359 S HA -0.210 4.260 4.470 0.000 0.000 0.234 359 S C 1.194 175.730 174.600 -0.105 0.000 1.063 359 S CA 2.376 60.502 58.200 -0.122 0.000 1.108 359 S CB -0.123 63.071 63.200 -0.010 0.000 0.975 359 S HN 0.869 nan 8.310 nan 0.000 0.442 360 D N 0.268 120.626 120.400 -0.069 0.000 2.328 360 D HA 0.017 4.657 4.640 0.000 0.000 0.221 360 D C 0.164 176.507 176.300 0.072 0.000 1.072 360 D CA 0.040 54.036 54.000 -0.006 0.000 0.850 360 D CB -0.222 40.573 40.800 -0.009 0.000 0.922 360 D HN 0.254 nan 8.370 nan 0.000 0.516 361 Q N 1.968 121.754 119.800 -0.023 0.000 2.314 361 Q HA 0.252 4.592 4.340 0.000 0.000 0.258 361 Q C -2.049 173.897 176.000 -0.089 0.000 0.954 361 Q CA -1.380 54.406 55.803 -0.029 0.000 0.890 361 Q CB 1.159 29.850 28.738 -0.078 0.000 1.210 361 Q HN 0.244 nan 8.270 nan 0.000 0.410 362 P HA 0.165 nan 4.420 nan 0.000 0.276 362 P C -0.978 176.335 177.300 0.023 0.000 1.244 362 P CA -0.184 62.863 63.100 -0.089 0.000 0.801 362 P CB 0.754 32.359 31.700 -0.158 0.000 1.006 363 H N -0.187 118.859 119.070 -0.041 0.000 2.581 363 H HA 0.153 4.709 4.556 0.000 0.000 0.308 363 H C 1.280 176.588 175.328 -0.033 0.000 1.040 363 H CA -0.414 55.613 56.048 -0.035 0.000 1.231 363 H CB 1.056 30.805 29.762 -0.022 0.000 1.396 363 H HN 0.406 nan 8.280 nan 0.000 0.467 364 S N 2.478 118.221 115.700 0.072 0.000 2.447 364 S HA -0.068 4.402 4.470 0.000 0.000 0.233 364 S C 1.985 176.609 174.600 0.040 0.000 1.006 364 S CA 0.451 58.671 58.200 0.033 0.000 0.957 364 S CB -0.086 63.120 63.200 0.011 0.000 0.773 364 S HN 0.951 nan 8.310 nan 0.000 0.507 365 G N 1.044 109.860 108.800 0.027 0.000 2.233 365 G HA2 0.015 3.975 3.960 0.000 0.000 0.270 365 G HA3 0.015 3.975 3.960 0.000 0.000 0.270 365 G C 1.150 176.071 174.900 0.035 0.000 1.011 365 G CA 0.629 45.733 45.100 0.008 0.000 0.762 365 G HN 1.871 nan 8.290 nan 0.000 0.511 366 G N -3.068 105.771 108.800 0.065 0.000 2.176 366 G HA2 -0.068 3.892 3.960 0.000 0.000 0.253 366 G HA3 -0.068 3.892 3.960 0.000 0.000 0.253 366 G C 0.488 175.455 174.900 0.111 0.000 0.979 366 G CA 0.516 45.699 45.100 0.139 0.000 0.641 366 G HN 1.613 nan 8.290 nan 0.000 0.530 367 V N 0.945 120.905 119.914 0.076 0.000 2.555 367 V HA 0.689 4.809 4.120 0.000 0.000 0.286 367 V C 1.005 177.125 176.094 0.043 0.000 1.044 367 V CA 1.241 63.586 62.300 0.074 0.000 1.026 367 V CB 0.857 32.714 31.823 0.055 0.000 0.981 367 V HN 1.661 nan 8.190 nan 0.000 0.480 368 G N 4.447 113.276 108.800 0.049 0.000 2.343 368 G HA2 0.170 4.130 3.960 0.000 0.000 0.289 368 G HA3 0.170 4.130 3.960 0.000 0.000 0.289 368 G C -0.812 174.076 174.900 -0.021 0.000 1.295 368 G CA -0.993 44.105 45.100 -0.003 0.000 0.869 368 G HN 0.554 nan 8.290 nan 0.000 0.522 369 R N 0.993 121.453 120.500 -0.066 0.000 3.688 369 R HA 0.195 4.535 4.340 0.000 0.000 0.194 369 R C 0.235 176.449 176.300 -0.143 0.000 1.677 369 R CA -0.124 55.932 56.100 -0.074 0.000 1.351 369 R CB -0.590 29.660 30.300 -0.083 0.000 1.338 369 R HN 0.378 nan 8.270 nan 0.000 0.731 370 N N 1.267 119.776 118.700 -0.317 0.000 2.205 370 N HA 0.006 4.747 4.740 0.000 0.000 0.201 370 N C -1.019 174.158 175.510 -0.555 0.000 1.128 370 N CA 0.323 53.050 53.050 -0.539 0.000 0.867 370 N CB 0.521 38.533 38.487 -0.790 0.000 0.996 370 N HN 0.295 nan 8.380 nan 0.000 0.503 371 Y N -0.114 120.276 120.300 0.150 0.000 2.429 371 Y HA 0.732 5.282 4.550 0.000 0.000 0.342 371 Y C 0.914 177.083 175.900 0.447 0.000 1.004 371 Y CA -1.013 57.292 58.100 0.341 0.000 1.075 371 Y CB 2.164 40.787 38.460 0.271 0.000 1.214 371 Y HN -0.102 nan 8.280 nan 0.000 0.455 372 G N 1.229 110.505 108.800 0.793 0.000 2.550 372 G HA2 0.637 4.598 3.960 0.000 0.000 0.293 372 G HA3 0.637 4.598 3.960 0.000 0.000 0.293 372 G C -2.136 173.092 174.900 0.545 0.000 1.402 372 G CA -0.974 44.453 45.100 0.544 0.000 0.784 372 G HN 0.586 nan 8.290 nan 0.000 0.482 373 F N -1.693 118.475 119.950 0.363 0.000 2.628 373 F HA 0.703 5.230 4.527 0.000 0.000 0.309 373 F C -1.151 174.877 175.800 0.379 0.000 1.108 373 F CA -1.777 56.349 58.000 0.210 0.000 0.971 373 F CB 1.434 40.410 39.000 -0.039 0.000 1.279 373 F HN 0.647 nan 8.300 nan 0.000 0.441 374 Y N 4.197 124.775 120.300 0.464 0.000 2.309 374 Y HA 0.565 5.115 4.550 0.000 0.000 0.327 374 Y C -0.983 175.226 175.900 0.515 0.000 1.172 374 Y CA -0.771 57.575 58.100 0.408 0.000 1.280 374 Y CB 0.652 39.317 38.460 0.343 0.000 1.234 374 Y HN 0.696 nan 8.280 nan 0.000 0.512 375 Y N 2.034 122.093 120.300 -0.402 0.000 2.655 375 Y HA 0.717 5.267 4.550 0.000 0.000 0.336 375 Y C -2.000 173.535 175.900 -0.608 0.000 1.154 375 Y CA -1.757 56.150 58.100 -0.323 0.000 1.055 375 Y CB 0.697 39.195 38.460 0.064 0.000 1.295 375 Y HN 0.284 nan 8.280 nan 0.000 0.465 376 V N 2.637 122.366 119.914 -0.308 0.000 2.370 376 V HA 0.187 4.307 4.120 0.000 0.000 0.279 376 V C -0.279 175.738 176.094 -0.128 0.000 1.029 376 V CA -0.377 61.753 62.300 -0.283 0.000 0.870 376 V CB 0.906 32.687 31.823 -0.069 0.000 0.984 376 V HN 0.780 nan 8.190 nan 0.000 0.451 377 D N 2.979 123.240 120.400 -0.232 0.000 2.371 377 D HA 0.088 4.729 4.640 0.000 0.000 0.242 377 D C 1.543 177.862 176.300 0.033 0.000 1.218 377 D CA 0.387 54.383 54.000 -0.007 0.000 0.945 377 D CB 1.700 42.476 40.800 -0.040 0.000 1.137 377 D HN 0.708 nan 8.370 nan 0.000 0.464 378 T N -2.521 112.077 114.554 0.074 0.000 2.962 378 T HA -0.168 4.182 4.350 0.000 0.000 0.270 378 T C 1.658 176.374 174.700 0.026 0.000 1.088 378 T CA 1.571 63.700 62.100 0.047 0.000 1.127 378 T CB -0.531 68.367 68.868 0.050 0.000 0.883 378 T HN 0.474 nan 8.240 nan 0.000 0.493 379 T N -1.257 113.308 114.554 0.018 0.000 3.118 379 T HA 0.344 4.694 4.350 0.000 0.000 0.260 379 T C 1.971 176.667 174.700 -0.007 0.000 1.139 379 T CA 0.925 63.028 62.100 0.005 0.000 1.085 379 T CB -0.834 68.035 68.868 0.002 0.000 0.934 379 T HN 0.946 nan 8.240 nan 0.000 0.518 380 G N 0.517 109.307 108.800 -0.015 0.000 2.176 380 G HA2 -0.222 3.738 3.960 0.000 0.000 0.253 380 G HA3 -0.222 3.738 3.960 0.000 0.000 0.253 380 G C -0.203 174.671 174.900 -0.042 0.000 0.979 380 G CA 0.127 45.215 45.100 -0.020 0.000 0.641 380 G HN 0.662 nan 8.290 nan 0.000 0.530 381 E N 0.371 120.527 120.200 -0.073 0.000 2.343 381 E HA 0.496 4.846 4.350 0.000 0.000 0.269 381 E C 0.944 177.428 176.600 -0.194 0.000 1.047 381 E CA 0.068 56.411 56.400 -0.096 0.000 0.874 381 E CB 0.905 30.552 29.700 -0.089 0.000 1.033 381 E HN 0.394 nan 8.360 nan 0.000 0.409 382 G N 2.722 111.438 108.800 -0.140 0.000 2.364 382 G HA2 0.199 4.159 3.960 0.000 0.000 0.267 382 G HA3 0.199 4.159 3.960 0.000 0.000 0.267 382 G C -0.495 174.227 174.900 -0.297 0.000 1.233 382 G CA -0.160 44.805 45.100 -0.226 0.000 0.885 382 G HN 0.297 nan 8.290 nan 0.000 0.490 383 K N 0.734 120.762 120.400 -0.619 0.000 2.482 383 K HA 0.549 4.869 4.320 0.000 0.000 0.257 383 K C -1.476 174.928 176.600 -0.326 0.000 0.969 383 K CA -0.735 55.255 56.287 -0.495 0.000 0.842 383 K CB 2.671 34.758 32.500 -0.688 0.000 1.359 383 K HN 0.430 nan 8.250 nan 0.000 0.441 384 c N 1.802 120.392 118.600 -0.017 0.000 2.383 384 c HA 0.695 5.265 4.570 0.000 0.000 0.330 384 c C -0.630 173.500 174.090 0.065 0.000 1.168 384 c CA -0.276 56.124 56.329 0.118 0.000 1.374 384 c CB -0.366 42.234 42.510 0.150 0.000 2.014 384 c HN 0.804 nan 8.230 nan 0.000 0.439 385 A N 6.994 129.767 122.820 -0.079 0.000 2.260 385 A HA 0.766 5.086 4.320 0.000 0.000 0.308 385 A C -0.838 176.639 177.584 -0.179 0.000 1.254 385 A CA -0.287 51.599 52.037 -0.251 0.000 0.874 385 A CB 0.363 18.916 19.000 -0.744 0.000 1.153 385 A HN 0.927 nan 8.150 nan 0.000 0.527 386 L N 2.160 123.339 121.223 -0.073 0.000 2.341 386 L HA 0.734 5.074 4.340 0.000 0.000 0.278 386 L C 0.209 176.989 176.870 -0.150 0.000 1.005 386 L CA -0.380 54.439 54.840 -0.036 0.000 0.818 386 L CB 2.081 44.126 42.059 -0.024 0.000 1.259 386 L HN 0.694 nan 8.230 nan 0.000 0.418 387 S N -0.023 115.530 115.700 -0.244 0.000 2.556 387 S HA 0.328 4.798 4.470 0.000 0.000 0.271 387 S C -0.464 174.039 174.600 -0.162 0.000 1.135 387 S CA -0.634 57.317 58.200 -0.414 0.000 0.858 387 S CB 1.649 64.112 63.200 -1.228 0.000 1.114 387 S HN 0.767 nan 8.310 nan 0.000 0.468 388 D N 1.304 121.642 120.400 -0.103 0.000 2.349 388 D HA 0.058 4.698 4.640 0.000 0.000 0.214 388 D C -0.206 176.132 176.300 0.063 0.000 1.063 388 D CA 0.084 54.122 54.000 0.063 0.000 0.847 388 D CB 0.031 40.841 40.800 0.016 0.000 0.933 388 D HN 0.366 nan 8.370 nan 0.000 0.513 389 Q N 1.337 121.064 119.800 -0.122 0.000 2.323 389 Q HA 0.190 4.530 4.340 0.000 0.000 0.257 389 Q C 0.009 175.835 176.000 -0.290 0.000 1.022 389 Q CA -0.393 55.332 55.803 -0.131 0.000 0.919 389 Q CB 1.732 30.419 28.738 -0.084 0.000 1.220 389 Q HN 0.053 nan 8.270 nan 0.000 0.427 390 V N 6.777 126.478 119.914 -0.355 0.000 2.583 390 V HA -0.048 4.072 4.120 0.000 0.000 0.302 390 V C -1.625 174.234 176.094 -0.391 0.000 1.033 390 V CA -0.429 61.504 62.300 -0.611 0.000 1.194 390 V CB -0.233 31.439 31.823 -0.252 0.000 0.879 390 V HN 0.612 nan 8.190 nan 0.000 0.482 391 P HA 0.232 nan 4.420 nan 0.000 0.275 391 P C -0.458 176.739 177.300 -0.173 0.000 1.227 391 P CA -0.241 62.664 63.100 -0.325 0.000 0.781 391 P CB 1.053 32.365 31.700 -0.646 0.000 0.906 392 D N 0.506 120.867 120.400 -0.064 0.000 2.527 392 D HA 0.116 4.756 4.640 0.000 0.000 0.224 392 D C 0.174 176.503 176.300 0.047 0.000 1.217 392 D CA -0.206 53.801 54.000 0.012 0.000 0.819 392 D CB -0.746 40.081 40.800 0.045 0.000 1.061 392 D HN 0.445 nan 8.370 nan 0.000 0.515 393 c N -1.208 117.358 118.600 -0.057 0.000 3.332 393 c HA 0.861 5.431 4.570 0.000 0.000 0.329 393 c C -1.183 172.563 174.090 -0.574 0.000 1.434 393 c CA -1.196 54.981 56.329 -0.252 0.000 1.314 393 c CB 0.723 43.357 42.510 0.207 0.000 1.664 393 c HN 0.142 nan 8.230 nan 0.000 0.457 394 L N 1.035 121.559 121.223 -1.165 0.000 2.370 394 L HA 0.808 5.148 4.340 0.000 0.000 0.266 394 L C -0.658 176.015 176.870 -0.328 0.000 1.002 394 L CA -0.720 53.692 54.840 -0.714 0.000 0.818 394 L CB 1.963 43.532 42.059 -0.816 0.000 1.325 394 L HN 0.639 nan 8.230 nan 0.000 0.418 395 V N 0.881 120.678 119.914 -0.195 0.000 2.459 395 V HA 0.385 4.505 4.120 0.000 0.000 0.295 395 V C 0.126 176.183 176.094 -0.062 0.000 1.029 395 V CA -0.568 61.676 62.300 -0.093 0.000 0.874 395 V CB 1.919 33.628 31.823 -0.190 0.000 0.985 395 V HN 0.895 nan 8.190 nan 0.000 0.438 396 S N 2.698 118.392 115.700 -0.011 0.000 2.562 396 S HA 0.661 5.131 4.470 0.000 0.000 0.275 396 S C -0.660 173.786 174.600 -0.256 0.000 1.281 396 S CA -0.534 57.532 58.200 -0.223 0.000 1.045 396 S CB 1.523 64.592 63.200 -0.218 0.000 0.962 396 S HN 0.812 nan 8.310 nan 0.000 0.503 397 D N 0.819 121.015 120.400 -0.339 0.000 2.333 397 D HA 0.165 4.805 4.640 0.000 0.000 0.225 397 D C 0.861 177.032 176.300 -0.215 0.000 1.345 397 D CA -0.188 53.681 54.000 -0.219 0.000 0.971 397 D CB 1.066 41.750 40.800 -0.193 0.000 1.451 397 D HN 0.483 nan 8.370 nan 0.000 0.561 398 S N 1.984 117.580 115.700 -0.172 0.000 2.419 398 S HA -0.152 4.318 4.470 0.000 0.000 0.235 398 S C 1.776 176.337 174.600 -0.064 0.000 1.019 398 S CA 1.071 59.189 58.200 -0.137 0.000 0.982 398 S CB -0.034 63.107 63.200 -0.098 0.000 0.789 398 S HN 0.436 nan 8.310 nan 0.000 0.490 399 A N 1.008 123.818 122.820 -0.017 0.000 2.178 399 A HA 0.711 5.032 4.320 0.000 0.000 0.211 399 A C 1.195 178.869 177.584 0.151 0.000 1.157 399 A CA 0.370 52.450 52.037 0.072 0.000 0.780 399 A CB -0.607 18.450 19.000 0.095 0.000 0.828 399 A HN 0.795 nan 8.150 nan 0.000 0.476 400 A N -0.421 122.436 122.820 0.061 0.000 2.286 400 A HA 0.607 4.927 4.320 0.000 0.000 0.286 400 A C -0.368 177.224 177.584 0.014 0.000 1.097 400 A CA -0.209 51.888 52.037 0.100 0.000 0.821 400 A CB 0.678 19.640 19.000 -0.064 0.000 1.076 400 A HN 0.518 nan 8.150 nan 0.000 0.490 401 V N 0.780 120.703 119.914 0.015 0.000 2.760 401 V HA 0.488 4.608 4.120 0.000 0.000 0.309 401 V C -0.140 175.681 176.094 -0.455 0.000 1.077 401 V CA -0.596 61.537 62.300 -0.279 0.000 0.910 401 V CB 2.009 33.589 31.823 -0.406 0.000 1.008 401 V HN 0.857 nan 8.190 nan 0.000 0.424 402 S N 3.201 118.522 115.700 -0.631 0.000 2.451 402 S HA 0.823 5.293 4.470 0.000 0.000 0.301 402 S C -1.254 173.005 174.600 -0.569 0.000 1.116 402 S CA -0.401 57.360 58.200 -0.732 0.000 1.093 402 S CB 0.879 63.082 63.200 -1.662 0.000 1.017 402 S HN 0.544 nan 8.310 nan 0.000 0.482 403 Y N 0.796 121.210 120.300 0.191 0.000 2.598 403 Y HA 0.695 5.245 4.550 -0.000 0.000 0.340 403 Y C 0.849 177.084 175.900 0.558 0.000 1.038 403 Y CA -0.937 57.406 58.100 0.404 0.000 1.100 403 Y CB 1.708 40.449 38.460 0.468 0.000 1.281 403 Y HN 0.696 nan 8.280 nan 0.000 0.488 404 T N -2.809 112.139 114.554 0.657 0.000 2.887 404 T HA 0.666 5.016 4.350 0.000 0.000 0.292 404 T C 0.670 175.519 174.700 0.247 0.000 1.087 404 T CA -0.354 61.992 62.100 0.411 0.000 1.009 404 T CB 1.548 70.646 68.868 0.383 0.000 1.203 404 T HN 0.695 nan 8.240 nan 0.000 0.518 405 A N 0.382 123.256 122.820 0.091 0.000 2.019 405 A HA 0.295 4.615 4.320 0.000 0.000 0.219 405 A C 2.396 180.087 177.584 0.178 0.000 1.164 405 A CA 1.789 53.906 52.037 0.133 0.000 0.644 405 A CB -1.344 17.708 19.000 0.087 0.000 0.805 405 A HN 1.267 nan 8.150 nan 0.000 0.449 406 A N -0.517 122.400 122.820 0.161 0.000 1.975 406 A HA 0.429 4.749 4.320 0.000 0.000 0.215 406 A C 1.606 179.412 177.584 0.371 0.000 1.170 406 A CA 1.125 53.276 52.037 0.191 0.000 0.656 406 A CB -0.846 18.222 19.000 0.113 0.000 0.821 406 A HN 0.684 nan 8.150 nan 0.000 0.449 407 G N -1.147 107.881 108.800 0.381 0.000 2.543 407 G HA2 0.423 4.383 3.960 0.000 0.000 0.290 407 G HA3 0.423 4.383 3.960 0.000 0.000 0.290 407 G C -0.021 175.201 174.900 0.536 0.000 1.310 407 G CA 0.229 45.528 45.100 0.332 0.000 1.025 407 G HN 0.219 nan 8.290 nan 0.000 0.502 408 S N -1.523 114.238 115.700 0.101 0.000 2.601 408 S HA 0.160 4.631 4.470 0.000 0.000 0.271 408 S C 1.376 175.751 174.600 -0.374 0.000 1.305 408 S CA -0.679 57.494 58.200 -0.045 0.000 1.022 408 S CB 1.098 64.036 63.200 -0.436 0.000 0.940 408 S HN 0.511 nan 8.310 nan 0.000 0.525 409 L N 4.202 124.730 121.223 -1.159 0.000 2.109 409 L HA 0.184 4.524 4.340 0.000 0.000 0.207 409 L C 1.298 177.910 176.870 -0.430 0.000 1.086 409 L CA 1.355 55.379 54.840 -1.359 0.000 0.760 409 L CB -0.576 40.444 42.059 -1.732 0.000 0.910 409 L HN 0.599 nan 8.230 nan 0.000 0.437 410 S N -0.320 115.193 115.700 -0.312 0.000 2.562 410 S HA -0.018 4.452 4.470 0.000 0.000 0.281 410 S C 1.254 175.788 174.600 -0.110 0.000 1.333 410 S CA 0.125 58.238 58.200 -0.145 0.000 1.052 410 S CB 0.471 63.619 63.200 -0.087 0.000 0.884 410 S HN 0.589 nan 8.310 nan 0.000 0.506 411 E N 2.461 122.624 120.200 -0.062 0.000 2.385 411 E HA 0.093 4.443 4.350 0.000 0.000 0.194 411 E C -0.194 176.376 176.600 -0.051 0.000 1.013 411 E CA 0.235 56.608 56.400 -0.044 0.000 0.866 411 E CB 0.104 29.791 29.700 -0.021 0.000 0.832 411 E HN 0.476 nan 8.360 nan 0.000 0.500 412 E N 2.032 122.198 120.200 -0.057 0.000 2.249 412 E HA 0.160 4.510 4.350 0.000 0.000 0.280 412 E C -0.667 175.883 176.600 -0.083 0.000 1.016 412 E CA -0.393 55.978 56.400 -0.049 0.000 0.830 412 E CB 1.690 31.374 29.700 -0.027 0.000 1.081 412 E HN 0.009 nan 8.360 nan 0.000 0.395 413 T N 5.526 120.035 114.554 -0.075 0.000 2.829 413 T HA 0.136 4.486 4.350 0.000 0.000 0.293 413 T C -1.890 172.745 174.700 -0.108 0.000 0.970 413 T CA -0.846 61.195 62.100 -0.099 0.000 1.168 413 T CB 0.080 68.913 68.868 -0.059 0.000 0.911 413 T HN 0.230 nan 8.240 nan 0.000 0.535 414 P HA 0.180 nan 4.420 nan 0.000 0.277 414 P C 0.776 177.945 177.300 -0.218 0.000 1.240 414 P CA -0.655 62.295 63.100 -0.249 0.000 0.798 414 P CB 0.771 32.086 31.700 -0.642 0.000 0.979 415 N N 2.038 120.710 118.700 -0.047 0.000 2.272 415 N HA -0.207 4.533 4.740 0.000 0.000 0.185 415 N C 1.362 176.949 175.510 0.127 0.000 1.014 415 N CA 1.419 54.502 53.050 0.056 0.000 0.870 415 N CB -1.380 37.176 38.487 0.115 0.000 0.975 415 N HN 0.547 nan 8.380 nan 0.000 0.433 416 F N 0.687 120.768 119.950 0.220 0.000 2.722 416 F HA 0.233 4.760 4.527 -0.000 0.000 0.298 416 F C 1.636 177.599 175.800 0.272 0.000 1.175 416 F CA -0.135 58.014 58.000 0.248 0.000 1.462 416 F CB -0.410 38.792 39.000 0.336 0.000 1.111 416 F HN 0.119 nan 8.300 nan 0.000 0.592 417 I N -1.310 119.344 120.570 0.140 0.000 4.050 417 I HA 0.414 4.584 4.170 0.000 0.000 0.327 417 I C -0.353 175.825 176.117 0.103 0.000 1.473 417 I CA -0.298 61.157 61.300 0.257 0.000 1.124 417 I CB -0.024 38.241 38.000 0.441 0.000 1.129 417 I HN -0.075 nan 8.210 nan 0.000 0.428 418 I N 3.928 124.540 120.570 0.070 0.000 2.315 418 I HA 0.420 4.590 4.170 0.000 0.000 0.291 418 I C -1.896 174.245 176.117 0.040 0.000 1.006 418 I CA -1.815 59.504 61.300 0.031 0.000 1.265 418 I CB 0.883 38.895 38.000 0.019 0.000 1.387 418 I HN -0.003 nan 8.210 nan 0.000 0.475 427 P HA 0.213 nan 4.420 nan 0.000 0.354 427 P C 0.227 177.535 177.300 0.015 0.000 0.698 427 P CA 0.476 63.572 63.100 -0.006 0.000 1.680 427 P CB -0.276 31.416 31.700 -0.013 0.000 0.941 428 T N -2.049 112.500 114.554 -0.008 0.000 2.833 428 T HA 0.268 4.618 4.350 0.000 0.000 0.292 428 T C -1.539 173.111 174.700 -0.084 0.000 1.031 428 T CA -1.296 60.820 62.100 0.026 0.000 0.937 428 T CB -0.003 68.876 68.868 0.019 0.000 1.256 428 T HN -0.116 nan 8.240 nan 0.000 0.551 429 P HA -0.134 nan 4.420 nan 0.000 0.216 429 P C 0.341 177.437 177.300 -0.340 0.000 1.157 429 P CA 1.359 64.223 63.100 -0.393 0.000 0.880 429 P CB -0.271 31.409 31.700 -0.033 0.000 0.791 430 E N 0.545 120.656 120.200 -0.148 0.000 1.865 430 E HA 0.123 4.473 4.350 0.000 0.000 0.269 430 E C 0.604 177.131 176.600 -0.121 0.000 1.177 430 E CA 0.375 56.701 56.400 -0.124 0.000 0.932 430 E CB -0.483 29.179 29.700 -0.064 0.000 1.066 430 E HN 0.304 nan 8.360 nan 0.000 0.405 431 T N -1.966 112.491 114.554 -0.162 0.000 3.130 431 T HA 0.286 4.636 4.350 0.000 0.000 0.288 431 T C 1.460 176.042 174.700 -0.197 0.000 0.936 431 T CA 0.310 62.321 62.100 -0.149 0.000 0.897 431 T CB 0.363 69.174 68.868 -0.095 0.000 1.178 431 T HN 0.241 nan 8.240 nan 0.000 0.543 432 A N 1.676 124.307 122.820 -0.315 0.000 2.014 432 A HA 0.446 4.766 4.320 0.000 0.000 0.218 432 A C 1.871 179.237 177.584 -0.362 0.000 1.163 432 A CA 0.681 52.502 52.037 -0.360 0.000 0.652 432 A CB -0.535 18.125 19.000 -0.565 0.000 0.808 432 A HN 0.555 nan 8.150 nan 0.000 0.449 433 L N -0.554 120.430 121.223 -0.399 0.000 2.741 433 L HA 0.196 4.536 4.340 0.000 0.000 0.237 433 L C 0.351 177.098 176.870 -0.206 0.000 1.178 433 L CA -0.139 54.533 54.840 -0.280 0.000 0.973 433 L CB -0.060 41.829 42.059 -0.283 0.000 1.255 433 L HN 0.382 nan 8.230 nan 0.000 0.498 434 Q N 0.396 120.071 119.800 -0.208 0.000 2.226 434 Q HA 0.585 4.926 4.340 0.000 0.000 0.256 434 Q C -0.656 175.210 176.000 -0.225 0.000 0.962 434 Q CA -0.483 55.211 55.803 -0.182 0.000 0.887 434 Q CB 2.759 31.421 28.738 -0.128 0.000 1.282 434 Q HN 0.409 nan 8.270 nan 0.000 0.449 435 c N -1.563 116.899 118.600 -0.231 0.000 3.320 435 c HA 0.853 5.423 4.570 0.000 0.000 0.335 435 c C -0.388 173.614 174.090 -0.146 0.000 1.430 435 c CA -0.633 55.541 56.329 -0.259 0.000 1.271 435 c CB 1.507 43.630 42.510 -0.644 0.000 1.609 435 c HN 0.792 nan 8.230 nan 0.000 0.457 440 F N 3.176 123.106 119.950 -0.034 0.000 3.228 440 F HA 0.324 4.852 4.527 0.000 0.000 0.390 440 F C -2.606 173.171 175.800 -0.039 0.000 1.235 440 F CA -1.286 56.687 58.000 -0.046 0.000 1.236 440 F CB 1.141 40.107 39.000 -0.057 0.000 1.855 440 F HN -0.165 nan 8.300 nan 0.000 0.647 441 P HA 0.273 nan 4.420 nan 0.000 0.281 441 P C -0.817 176.430 177.300 -0.088 0.000 1.249 441 P CA -0.277 62.798 63.100 -0.043 0.000 0.810 441 P CB 1.101 32.769 31.700 -0.053 0.000 1.008 442 D N 0.109 120.505 120.400 -0.005 0.000 2.548 442 D HA 0.188 4.828 4.640 0.000 0.000 0.231 442 D C 0.194 176.432 176.300 -0.104 0.000 1.142 442 D CA 1.009 54.973 54.000 -0.061 0.000 0.866 442 D CB 0.111 40.916 40.800 0.007 0.000 1.190 442 D HN 0.222 nan 8.370 nan 0.000 0.469 443 S N 0.912 116.458 115.700 -0.257 0.000 2.548 443 S HA 0.647 5.118 4.470 0.000 0.000 0.276 443 S C -1.690 172.751 174.600 -0.264 0.000 1.129 443 S CA -0.768 57.346 58.200 -0.144 0.000 0.931 443 S CB 0.329 63.438 63.200 -0.152 0.000 1.068 443 S HN 0.261 nan 8.310 nan 0.000 0.480 444 F N 2.044 122.009 119.950 0.025 0.000 2.520 444 F HA 0.642 5.169 4.527 0.000 0.000 0.322 444 F C 1.090 176.921 175.800 0.051 0.000 1.103 444 F CA -0.535 57.489 58.000 0.041 0.000 0.926 444 F CB 2.018 41.034 39.000 0.025 0.000 1.154 444 F HN 0.730 nan 8.300 nan 0.000 0.453 445 G N 0.774 109.713 108.800 0.232 0.000 2.580 445 G HA2 0.541 4.501 3.960 0.000 0.000 0.278 445 G HA3 0.541 4.501 3.960 0.000 0.000 0.278 445 G C -0.645 174.335 174.900 0.133 0.000 1.212 445 G CA -0.568 44.634 45.100 0.171 0.000 0.939 445 G HN 0.873 nan 8.290 nan 0.000 0.513 446 A N -1.094 121.781 122.820 0.092 0.000 2.386 446 A HA 0.393 4.713 4.320 0.000 0.000 0.248 446 A C 0.758 178.362 177.584 0.033 0.000 1.082 446 A CA -0.236 51.836 52.037 0.057 0.000 0.789 446 A CB 0.157 19.186 19.000 0.048 0.000 1.025 446 A HN 1.157 nan 8.150 nan 0.000 0.490 447 c N 2.576 121.189 118.600 0.021 0.000 2.651 447 c HA 0.228 4.798 4.570 0.000 0.000 0.410 447 c C 0.435 174.520 174.090 -0.010 0.000 1.372 447 c CA -0.176 56.157 56.329 0.008 0.000 1.707 447 c CB -1.366 41.147 42.510 0.005 0.000 2.501 447 c HN 0.835 nan 8.230 nan 0.000 0.598 448 D N 4.171 124.554 120.400 -0.027 0.000 2.344 448 D HA 0.090 4.730 4.640 0.000 0.000 0.253 448 D C 1.129 177.415 176.300 -0.024 0.000 1.255 448 D CA -0.050 53.926 54.000 -0.040 0.000 0.894 448 D CB 0.915 41.672 40.800 -0.071 0.000 1.067 448 D HN 0.523 nan 8.370 nan 0.000 0.492 449 V N 2.100 122.004 119.914 -0.017 0.000 2.719 449 V HA -0.156 3.964 4.120 0.000 0.000 0.252 449 V C 2.093 178.180 176.094 -0.011 0.000 1.065 449 V CA 1.623 63.916 62.300 -0.011 0.000 1.086 449 V CB -0.937 30.881 31.823 -0.007 0.000 0.700 449 V HN 0.674 nan 8.190 nan 0.000 0.467 450 Q N 1.616 121.407 119.800 -0.015 0.000 2.083 450 Q HA -0.022 4.318 4.340 0.000 0.000 0.198 450 Q C 2.030 178.022 176.000 -0.013 0.000 0.969 450 Q CA 2.165 57.961 55.803 -0.013 0.000 0.838 450 Q CB -0.360 28.370 28.738 -0.014 0.000 0.900 450 Q HN 0.650 nan 8.270 nan 0.000 0.436 451 A N -0.239 122.569 122.820 -0.019 0.000 2.238 451 A HA 0.157 4.477 4.320 0.000 0.000 0.210 451 A C 1.102 178.679 177.584 -0.012 0.000 1.179 451 A CA 0.355 52.383 52.037 -0.016 0.000 0.827 451 A CB -0.452 18.534 19.000 -0.024 0.000 0.856 451 A HN 0.656 nan 8.150 nan 0.000 0.488 452 c N 0.174 118.767 118.600 -0.012 0.000 4.300 452 c HA -0.095 4.475 4.570 0.000 0.000 0.304 452 c C -0.013 174.075 174.090 -0.004 0.000 1.367 452 c CA 0.800 57.125 56.329 -0.007 0.000 2.032 452 c CB -2.380 40.128 42.510 -0.003 0.000 1.285 452 c HN 0.513 nan 8.230 nan 0.000 0.737 453 K N 0.661 121.055 120.400 -0.009 0.000 2.509 453 K HA 0.733 5.054 4.320 0.000 0.000 0.266 453 K C -0.307 176.291 176.600 -0.004 0.000 0.987 453 K CA -0.542 55.743 56.287 -0.003 0.000 0.868 453 K CB 1.807 34.300 32.500 -0.012 0.000 1.421 453 K HN 0.737 nan 8.250 nan 0.000 0.444 454 R N -0.264 120.249 120.500 0.022 0.000 2.771 454 R HA 0.421 4.761 4.340 0.000 0.000 0.274 454 R C -0.749 175.578 176.300 0.045 0.000 0.987 454 R CA -0.962 55.159 56.100 0.034 0.000 0.908 454 R CB 1.284 31.637 30.300 0.088 0.000 1.213 454 R HN 0.356 nan 8.270 nan 0.000 0.468 455 Q N 2.082 121.895 119.800 0.021 0.000 2.337 455 Q HA 0.121 4.461 4.340 0.000 0.000 0.270 455 Q C -1.058 174.970 176.000 0.046 0.000 1.002 455 Q CA 0.484 56.307 55.803 0.033 0.000 0.888 455 Q CB 0.938 29.705 28.738 0.047 0.000 1.222 455 Q HN 0.582 nan 8.270 nan 0.000 0.400 456 K N 2.594 122.975 120.400 -0.032 0.000 2.463 456 K HA 0.471 4.791 4.320 0.000 0.000 0.255 456 K C -1.426 175.097 176.600 -0.128 0.000 0.942 456 K CA -0.454 55.676 56.287 -0.261 0.000 0.814 456 K CB 1.284 33.594 32.500 -0.316 0.000 1.122 456 K HN 0.688 nan 8.250 nan 0.000 0.425 457 T N 2.008 116.478 114.554 -0.140 0.000 2.807 457 T HA 0.462 4.813 4.350 0.000 0.000 0.279 457 T C -1.026 173.703 174.700 0.049 0.000 0.993 457 T CA -0.671 61.446 62.100 0.028 0.000 0.970 457 T CB 1.437 70.347 68.868 0.070 0.000 0.950 457 T HN 0.722 nan 8.240 nan 0.000 0.441 458 S N 0.625 116.436 115.700 0.186 0.000 2.625 458 S HA 0.563 5.033 4.470 0.000 0.000 0.271 458 S C -1.070 173.627 174.600 0.162 0.000 1.161 458 S CA -0.936 57.389 58.200 0.209 0.000 0.820 458 S CB 1.226 64.446 63.200 0.034 0.000 1.137 458 S HN 0.800 nan 8.310 nan 0.000 0.470 459 c N 2.680 121.358 118.600 0.129 0.000 2.239 459 c HA 0.796 5.366 4.570 0.000 0.000 0.325 459 c C -0.677 173.384 174.090 -0.049 0.000 1.231 459 c CA 0.004 56.268 56.329 -0.108 0.000 1.652 459 c CB -1.156 41.296 42.510 -0.097 0.000 2.284 459 c HN 0.655 nan 8.230 nan 0.000 0.499 460 V N 5.789 125.660 119.914 -0.070 0.000 2.444 460 V HA 0.702 4.823 4.120 0.000 0.000 0.294 460 V C 0.831 176.891 176.094 -0.057 0.000 1.022 460 V CA 0.465 62.738 62.300 -0.045 0.000 0.850 460 V CB 1.253 33.055 31.823 -0.034 0.000 0.992 460 V HN 1.210 nan 8.190 nan 0.000 0.426 461 G N 3.562 112.334 108.800 -0.046 0.000 2.272 461 G HA2 0.087 4.047 3.960 0.000 0.000 0.280 461 G HA3 0.087 4.047 3.960 0.000 0.000 0.280 461 G C 1.126 175.993 174.900 -0.054 0.000 1.067 461 G CA 0.537 45.611 45.100 -0.044 0.000 0.902 461 G HN 2.359 nan 8.290 nan 0.000 0.500 462 G N -1.912 106.849 108.800 -0.066 0.000 2.175 462 G HA2 -0.250 3.710 3.960 0.000 0.000 0.265 462 G HA3 -0.250 3.710 3.960 0.000 0.000 0.265 462 G C 0.195 175.027 174.900 -0.113 0.000 0.979 462 G CA 1.411 46.462 45.100 -0.082 0.000 0.663 462 G HN 1.254 nan 8.290 nan 0.000 0.533 463 Q N -0.851 118.879 119.800 -0.116 0.000 2.372 463 Q HA 0.613 4.954 4.340 0.000 0.000 0.273 463 Q C 0.139 176.046 176.000 -0.155 0.000 1.078 463 Q CA -1.043 54.696 55.803 -0.107 0.000 0.806 463 Q CB 2.431 31.156 28.738 -0.023 0.000 1.332 463 Q HN 0.476 nan 8.270 nan 0.000 0.435 464 I N 2.195 122.652 120.570 -0.188 0.000 2.618 464 I HA 0.001 4.172 4.170 0.000 0.000 0.284 464 I C -0.754 175.406 176.117 0.071 0.000 1.146 464 I CA 0.138 61.311 61.300 -0.212 0.000 1.425 464 I CB 0.366 38.152 38.000 -0.356 0.000 1.383 464 I HN 0.454 nan 8.210 nan 0.000 0.562 465 Q N 6.165 125.991 119.800 0.042 0.000 2.282 465 Q HA 0.369 4.709 4.340 0.000 0.000 0.260 465 Q C -0.967 175.124 176.000 0.152 0.000 0.964 465 Q CA -0.549 55.310 55.803 0.092 0.000 0.880 465 Q CB 1.906 30.654 28.738 0.016 0.000 1.286 465 Q HN 0.693 nan 8.270 nan 0.000 0.445 466 S N 1.602 117.427 115.700 0.208 0.000 2.779 466 S HA 0.681 5.151 4.470 0.000 0.000 0.293 466 S C -0.804 173.878 174.600 0.136 0.000 1.150 466 S CA -0.204 58.145 58.200 0.247 0.000 1.057 466 S CB 0.684 64.195 63.200 0.517 0.000 1.021 466 S HN 0.704 nan 8.310 nan 0.000 0.485 467 T N 1.014 115.614 114.554 0.077 0.000 2.787 467 T HA 0.711 5.061 4.350 0.000 0.000 0.297 467 T C -0.857 173.855 174.700 0.020 0.000 1.221 467 T CA -0.765 61.350 62.100 0.026 0.000 1.006 467 T CB 1.421 70.290 68.868 0.002 0.000 1.328 467 T HN 0.407 nan 8.240 nan 0.000 0.509 468 S N 0.518 116.220 115.700 0.003 0.000 2.454 468 S HA 0.783 5.253 4.470 0.000 0.000 0.306 468 S C 0.076 174.691 174.600 0.025 0.000 1.100 468 S CA -0.593 57.610 58.200 0.005 0.000 1.087 468 S CB 1.110 64.297 63.200 -0.022 0.000 1.019 468 S HN 1.113 nan 8.310 nan 0.000 0.480 469 V N -0.380 119.568 119.914 0.057 0.000 3.155 469 V HA 0.648 4.768 4.120 0.000 0.000 0.313 469 V C -0.738 175.397 176.094 0.069 0.000 1.162 469 V CA -1.343 61.002 62.300 0.075 0.000 1.048 469 V CB 0.994 32.898 31.823 0.134 0.000 1.092 469 V HN 0.542 nan 8.190 nan 0.000 0.447 470 D N 0.876 121.311 120.400 0.058 0.000 2.472 470 D HA 0.230 4.870 4.640 0.000 0.000 0.237 470 D C 0.263 176.586 176.300 0.038 0.000 1.141 470 D CA 0.171 54.193 54.000 0.037 0.000 0.875 470 D CB 0.582 41.397 40.800 0.025 0.000 1.192 470 D HN 0.874 nan 8.370 nan 0.000 0.450 471 c N 1.285 119.897 118.600 0.020 0.000 2.639 471 c HA 0.315 4.886 4.570 0.000 0.000 0.360 471 c C 1.425 175.505 174.090 -0.017 0.000 1.351 471 c CA -0.717 55.617 56.329 0.009 0.000 2.408 471 c CB 0.205 42.717 42.510 0.004 0.000 2.517 471 c HN 0.729 nan 8.230 nan 0.000 0.696 472 T N -0.222 114.307 114.554 -0.041 0.000 2.795 472 T HA 0.294 4.644 4.350 0.000 0.000 0.314 472 T C 1.142 175.821 174.700 -0.035 0.000 1.069 472 T CA 0.195 62.261 62.100 -0.057 0.000 1.071 472 T CB 0.485 69.309 68.868 -0.074 0.000 0.988 472 T HN 0.877 nan 8.240 nan 0.000 0.543 473 A N 1.488 124.287 122.820 -0.035 0.000 1.892 473 A HA -0.134 4.187 4.320 0.000 0.000 0.218 473 A C 2.034 179.606 177.584 -0.020 0.000 1.188 473 A CA 2.214 54.237 52.037 -0.024 0.000 0.631 473 A CB -1.334 17.652 19.000 -0.024 0.000 0.822 473 A HN 0.946 nan 8.150 nan 0.000 0.447 474 D N -0.352 120.035 120.400 -0.023 0.000 2.092 474 D HA -0.142 4.498 4.640 0.000 0.000 0.193 474 D C 1.999 178.290 176.300 -0.015 0.000 0.994 474 D CA 1.652 55.641 54.000 -0.018 0.000 0.828 474 D CB -0.404 40.384 40.800 -0.020 0.000 0.963 474 D HN 0.675 nan 8.370 nan 0.000 0.450 475 E N 0.209 120.399 120.200 -0.017 0.000 2.118 475 E HA -0.238 4.112 4.350 0.000 0.000 0.195 475 E C 2.115 178.710 176.600 -0.009 0.000 0.992 475 E CA 0.877 57.270 56.400 -0.011 0.000 0.804 475 E CB -0.176 29.517 29.700 -0.012 0.000 0.741 475 E HN 0.389 nan 8.360 nan 0.000 0.458 476 Q N 0.482 120.276 119.800 -0.009 0.000 2.291 476 Q HA -0.099 4.242 4.340 0.000 0.000 0.206 476 Q C 1.675 177.671 176.000 -0.006 0.000 0.976 476 Q CA 0.740 56.539 55.803 -0.007 0.000 0.875 476 Q CB 0.033 28.767 28.738 -0.006 0.000 0.927 476 Q HN 0.226 nan 8.270 nan 0.000 0.450 477 N N 0.645 119.341 118.700 -0.007 0.000 2.453 477 N HA -0.130 4.610 4.740 0.000 0.000 0.183 477 N C 0.596 176.103 175.510 -0.004 0.000 1.041 477 N CA 0.915 53.962 53.050 -0.005 0.000 0.900 477 N CB 0.164 38.648 38.487 -0.006 0.000 0.961 477 N HN 0.444 nan 8.380 nan 0.000 0.443 478 E N -0.378 119.819 120.200 -0.004 0.000 2.481 478 E HA 0.100 4.450 4.350 0.000 0.000 0.198 478 E C 0.293 176.891 176.600 -0.003 0.000 1.027 478 E CA -0.204 56.194 56.400 -0.003 0.000 0.900 478 E CB 0.489 30.187 29.700 -0.003 0.000 0.993 478 E HN 0.201 nan 8.360 nan 0.000 0.482 479 c N 0.000 118.598 118.600 -0.004 0.000 2.653 479 c HA 0.000 4.570 4.570 0.000 0.000 0.325 479 c CA 0.000 56.327 56.329 -0.004 0.000 1.963 479 c CB 0.000 42.508 42.510 -0.004 0.000 2.134 479 c HN 0.000 nan 8.230 nan 0.000 0.568