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 2i48_1_A DATA FIRST_RESID 54 DATA SEQUENCE MMPETANIKL GYIPIVEAAP LIIAQEKGFF AKYGMTGVEV SKQANWASAR DATA SEQUENCE DNVTIGSQGG GIDGGQWQMP MPHLITEGII TNGNKVPMYV LAQLITQGNG DATA SEQUENCE IAVAPMHEGK GVNLDITKAA DYIKGFNKTN GRKFKAAHTF PNVNQDFWIR DATA SEQUENCE YWFAAGGVDP DTDIDLLAVP PAETVQGMRN GTMDAFSTGD PWPYRIVTEN DATA SEQUENCE IGYMAGLTAQ IWPYHPEEYL AIRADWVDKN PKATKALLKG IMEAQQWIDD DATA SEQUENCE PKNRPEVVQI VSGRNYFNVP TTILESPFKG QYTMGDGQPA IDDFQKGPLY DATA SEQUENCE WKDGIGNVSY PYKSHDLWFL TESIRWGFHK NAIPDLDTAQ KIIDKVNRED DATA SEQUENCE LWREAATEAG FTADIPSSTS RGVETFFDGI TFDPANPSAY LQSLAIKKV 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 54 M HA 0.000 nan 4.480 nan 0.000 0.227 54 M C 0.000 176.326 176.300 0.043 0.000 1.140 54 M CA 0.000 55.321 55.300 0.036 0.000 0.988 54 M CB 0.000 32.622 32.600 0.036 0.000 1.302 55 M N 4.540 124.160 119.600 0.033 0.000 2.394 55 M HA 0.133 4.792 4.480 0.298 0.000 0.394 55 M C -2.033 174.285 176.300 0.030 0.000 1.611 55 M CA -0.238 55.081 55.300 0.032 0.000 0.941 55 M CB 0.126 32.737 32.600 0.018 0.000 2.094 55 M HN 0.212 nan 8.290 nan 0.000 0.485 56 P HA 0.021 nan 4.420 nan 0.000 0.269 56 P C -0.422 176.881 177.300 0.005 0.000 1.215 56 P CA 0.105 63.228 63.100 0.038 0.000 0.780 56 P CB 0.513 32.259 31.700 0.077 0.000 0.898 57 E N -0.391 119.788 120.200 -0.035 0.000 2.153 57 E HA -0.070 4.459 4.350 0.298 0.000 0.194 57 E C 0.927 177.496 176.600 -0.052 0.000 0.988 57 E CA 1.368 57.729 56.400 -0.065 0.000 0.811 57 E CB -0.180 29.441 29.700 -0.131 0.000 0.746 57 E HN 0.491 nan 8.360 nan 0.000 0.466 58 T N -2.393 112.143 114.554 -0.031 0.000 2.894 58 T HA 0.591 5.120 4.350 0.298 0.000 0.309 58 T C -0.601 174.148 174.700 0.081 0.000 1.208 58 T CA -0.252 61.860 62.100 0.019 0.000 1.016 58 T CB 1.534 70.412 68.868 0.016 0.000 1.192 58 T HN -0.092 nan 8.240 nan 0.000 0.491 59 A N 3.235 126.103 122.820 0.080 0.000 2.308 59 A HA 0.405 4.904 4.320 0.298 0.000 0.217 59 A C 0.507 178.144 177.584 0.088 0.000 1.216 59 A CA -0.145 51.941 52.037 0.083 0.000 0.864 59 A CB -0.457 18.577 19.000 0.057 0.000 0.902 59 A HN 0.811 nan 8.150 nan 0.000 0.499 60 N N -0.729 118.046 118.700 0.126 0.000 2.417 60 N HA 0.744 5.663 4.740 0.298 0.000 0.300 60 N C -1.018 174.610 175.510 0.196 0.000 1.102 60 N CA -0.369 52.752 53.050 0.119 0.000 0.886 60 N CB 2.162 40.714 38.487 0.107 0.000 1.203 60 N HN 0.281 nan 8.380 nan 0.000 0.496 61 I N 0.461 121.059 120.570 0.046 0.000 2.763 61 I HA 0.171 4.520 4.170 0.298 0.000 0.292 61 I C -1.982 174.054 176.117 -0.135 0.000 1.610 61 I CA -0.691 60.552 61.300 -0.095 0.000 1.002 61 I CB 1.723 39.503 38.000 -0.367 0.000 1.416 61 I HN 0.416 nan 8.210 nan 0.000 0.479 62 K N 7.517 127.829 120.400 -0.147 0.000 2.339 62 K HA 0.683 5.182 4.320 0.298 0.000 0.264 62 K C -2.134 174.405 176.600 -0.102 0.000 0.986 62 K CA -0.265 55.971 56.287 -0.083 0.000 0.866 62 K CB 1.031 33.510 32.500 -0.034 0.000 1.103 62 K HN 0.556 nan 8.250 nan 0.000 0.441 63 L N 3.745 124.933 121.223 -0.058 0.000 2.333 63 L HA 0.588 5.107 4.340 0.298 0.000 0.280 63 L C 0.565 177.455 176.870 0.034 0.000 1.004 63 L CA -1.186 53.640 54.840 -0.024 0.000 0.820 63 L CB 2.106 44.157 42.059 -0.014 0.000 1.247 63 L HN 0.828 nan 8.230 nan 0.000 0.416 64 G N 1.768 110.552 108.800 -0.026 0.000 2.476 64 G HA2 0.501 4.641 3.960 0.298 0.000 0.286 64 G HA3 0.501 4.641 3.960 0.298 0.000 0.286 64 G C -1.408 173.465 174.900 -0.046 0.000 1.177 64 G CA -0.118 44.936 45.100 -0.075 0.000 0.870 64 G HN 0.622 nan 8.290 nan 0.000 0.528 65 Y N -0.548 119.649 120.300 -0.171 0.000 2.597 65 Y HA 0.721 5.442 4.550 0.286 0.000 0.340 65 Y C -1.290 174.475 175.900 -0.226 0.000 1.097 65 Y CA -1.838 56.172 58.100 -0.149 0.000 1.037 65 Y CB 1.440 39.913 38.460 0.022 0.000 1.305 65 Y HN 0.386 nan 8.280 nan 0.000 0.463 66 I N 3.474 123.887 120.570 -0.262 0.000 2.441 66 I HA 0.312 4.661 4.170 0.298 0.000 0.295 66 I C -2.325 173.746 176.117 -0.077 0.000 0.994 66 I CA -2.804 58.234 61.300 -0.437 0.000 1.144 66 I CB 2.091 39.694 38.000 -0.661 0.000 1.314 66 I HN 0.528 nan 8.210 nan 0.000 0.445 67 P HA 0.135 nan 4.420 nan 0.000 0.235 67 P C -0.585 176.158 177.300 -0.928 0.000 1.670 67 P CA 0.492 63.360 63.100 -0.387 0.000 1.017 67 P CB -0.571 31.000 31.700 -0.215 0.000 1.945 68 I N -2.538 117.676 120.570 -0.593 0.000 3.174 68 I HA 0.319 4.668 4.170 0.298 0.000 0.313 68 I C 1.570 177.747 176.117 0.101 0.000 1.155 68 I CA -1.368 59.752 61.300 -0.300 0.000 0.977 68 I CB 1.872 39.895 38.000 0.038 0.000 1.248 68 I HN -0.236 nan 8.210 nan 0.000 0.453 69 V N -0.978 119.095 119.914 0.266 0.000 2.546 69 V HA -0.194 4.105 4.120 0.298 0.000 0.254 69 V C 1.833 178.205 176.094 0.464 0.000 1.076 69 V CA 1.913 64.491 62.300 0.463 0.000 1.087 69 V CB -1.391 30.599 31.823 0.278 0.000 0.674 69 V HN 0.931 nan 8.190 nan 0.000 0.470 70 E N 1.613 122.016 120.200 0.338 0.000 2.265 70 E HA -0.001 4.529 4.350 0.298 0.000 0.196 70 E C 2.179 178.999 176.600 0.367 0.000 0.996 70 E CA 1.439 58.035 56.400 0.326 0.000 0.832 70 E CB -0.566 29.305 29.700 0.285 0.000 0.756 70 E HN 0.780 nan 8.360 nan 0.000 0.491 71 A N 0.597 123.644 122.820 0.378 0.000 2.169 71 A HA 0.213 4.712 4.320 0.298 0.000 0.212 71 A C 2.233 179.921 177.584 0.173 0.000 1.153 71 A CA 0.875 53.095 52.037 0.304 0.000 0.756 71 A CB -0.396 18.844 19.000 0.401 0.000 0.813 71 A HN 0.264 nan 8.150 nan 0.000 0.471 72 A N 1.293 124.247 122.820 0.225 0.000 1.915 72 A HA -0.178 4.321 4.320 0.298 0.000 0.220 72 A C 0.209 177.714 177.584 -0.132 0.000 1.198 72 A CA 2.288 54.314 52.037 -0.018 0.000 0.647 72 A CB -1.773 17.181 19.000 -0.077 0.000 0.825 72 A HN 0.456 nan 8.150 nan 0.000 0.456 73 P HA -0.126 nan 4.420 nan 0.000 0.216 73 P C 1.447 178.694 177.300 -0.089 0.000 1.150 73 P CA 0.915 63.978 63.100 -0.062 0.000 0.837 73 P CB -0.132 31.618 31.700 0.083 0.000 0.786 74 L N -1.534 119.683 121.223 -0.010 0.000 2.027 74 L HA -0.136 4.383 4.340 0.298 0.000 0.206 74 L C 2.413 179.237 176.870 -0.076 0.000 1.074 74 L CA 1.394 56.264 54.840 0.049 0.000 0.745 74 L CB -0.820 41.303 42.059 0.106 0.000 0.898 74 L HN -0.067 nan 8.230 nan 0.000 0.433 75 I N -0.373 120.035 120.570 -0.270 0.000 2.202 75 I HA -0.277 4.072 4.170 0.298 0.000 0.242 75 I C 2.418 178.298 176.117 -0.396 0.000 1.091 75 I CA 1.037 62.030 61.300 -0.511 0.000 1.368 75 I CB -0.202 37.257 38.000 -0.903 0.000 1.058 75 I HN 0.178 nan 8.210 nan 0.000 0.410 76 I N 1.180 121.559 120.570 -0.317 0.000 2.252 76 I HA -0.201 4.148 4.170 0.298 0.000 0.245 76 I C 2.877 178.871 176.117 -0.206 0.000 1.102 76 I CA 1.476 62.630 61.300 -0.244 0.000 1.385 76 I CB -1.554 36.363 38.000 -0.139 0.000 1.064 76 I HN 0.157 nan 8.210 nan 0.000 0.414 77 A N 0.282 122.921 122.820 -0.302 0.000 1.940 77 A HA -0.281 4.218 4.320 0.298 0.000 0.219 77 A C 2.283 179.575 177.584 -0.487 0.000 1.176 77 A CA 2.130 53.842 52.037 -0.541 0.000 0.631 77 A CB -0.556 17.614 19.000 -1.383 0.000 0.814 77 A HN 0.464 nan 8.150 nan 0.000 0.446 78 Q N -0.284 119.389 119.800 -0.211 0.000 2.008 78 Q HA -0.111 4.408 4.340 0.298 0.000 0.196 78 Q C 1.862 177.838 176.000 -0.039 0.000 0.973 78 Q CA 1.851 57.725 55.803 0.117 0.000 0.826 78 Q CB -0.301 28.579 28.738 0.237 0.000 0.894 78 Q HN 0.545 nan 8.270 nan 0.000 0.439 79 E N 0.204 120.332 120.200 -0.121 0.000 2.153 79 E HA -0.108 4.421 4.350 0.298 0.000 0.194 79 E C 1.230 177.666 176.600 -0.273 0.000 0.988 79 E CA 0.843 57.151 56.400 -0.154 0.000 0.811 79 E CB 0.073 29.674 29.700 -0.164 0.000 0.746 79 E HN 0.236 nan 8.360 nan 0.000 0.466 80 K N -0.394 119.753 120.400 -0.421 0.000 2.417 80 K HA 0.140 4.639 4.320 0.298 0.000 0.196 80 K C 0.906 177.004 176.600 -0.836 0.000 1.023 80 K CA 0.443 56.306 56.287 -0.707 0.000 1.122 80 K CB 0.558 32.419 32.500 -1.065 0.000 0.850 80 K HN 0.224 nan 8.250 nan 0.000 0.521 81 G N 1.250 109.743 108.800 -0.512 0.000 2.148 81 G HA2 -0.290 3.849 3.960 0.298 0.000 0.254 81 G HA3 -0.290 3.849 3.960 0.298 0.000 0.254 81 G C 0.686 175.363 174.900 -0.372 0.000 0.981 81 G CA 0.163 45.029 45.100 -0.391 0.000 0.670 81 G HN 0.257 nan 8.290 nan 0.000 0.528 82 F N -0.388 119.434 119.950 -0.214 0.000 2.206 82 F HA 0.255 4.962 4.527 0.300 0.000 0.298 82 F C 2.425 178.249 175.800 0.041 0.000 1.090 82 F CA 1.050 58.959 58.000 -0.153 0.000 1.323 82 F CB -0.535 38.304 39.000 -0.268 0.000 1.028 82 F HN 0.200 nan 8.300 nan 0.000 0.492 83 F N 0.278 120.342 119.950 0.191 0.000 2.113 83 F HA -0.073 4.630 4.527 0.293 0.000 0.297 83 F C 2.527 178.405 175.800 0.130 0.000 1.103 83 F CA 0.773 58.877 58.000 0.173 0.000 1.248 83 F CB -1.454 37.608 39.000 0.103 0.000 0.999 83 F HN -0.064 nan 8.300 nan 0.000 0.475 84 A N -0.122 122.841 122.820 0.239 0.000 1.940 84 A HA -0.259 4.240 4.320 0.298 0.000 0.219 84 A C 2.290 179.891 177.584 0.028 0.000 1.176 84 A CA 1.881 53.977 52.037 0.099 0.000 0.631 84 A CB -0.874 18.137 19.000 0.017 0.000 0.814 84 A HN 0.374 nan 8.150 nan 0.000 0.446 85 K N -1.607 118.769 120.400 -0.039 0.000 2.113 85 K HA -0.195 4.304 4.320 0.298 0.000 0.208 85 K C 0.793 177.201 176.600 -0.320 0.000 1.047 85 K CA 1.782 57.934 56.287 -0.225 0.000 0.928 85 K CB -0.291 32.004 32.500 -0.341 0.000 0.716 85 K HN 0.554 nan 8.250 nan 0.000 0.446 86 Y N -0.599 119.755 120.300 0.090 0.000 2.493 86 Y HA 0.241 4.970 4.550 0.299 0.000 0.275 86 Y C 1.287 177.233 175.900 0.077 0.000 1.183 86 Y CA 0.307 58.457 58.100 0.083 0.000 1.258 86 Y CB 0.988 39.515 38.460 0.112 0.000 1.108 86 Y HN 0.364 nan 8.280 nan 0.000 0.521 87 G N -0.645 108.243 108.800 0.146 0.000 2.194 87 G HA2 -0.247 3.892 3.960 0.298 0.000 0.236 87 G HA3 -0.247 3.892 3.960 0.298 0.000 0.236 87 G C 0.304 175.273 174.900 0.115 0.000 0.987 87 G CA -0.223 44.942 45.100 0.109 0.000 0.635 87 G HN 0.055 nan 8.290 nan 0.000 0.520 88 M N 3.178 122.873 119.600 0.158 0.000 3.213 88 M HA 0.296 4.955 4.480 0.298 0.000 0.275 88 M C 1.694 178.049 176.300 0.091 0.000 1.424 88 M CA 0.753 56.116 55.300 0.105 0.000 1.561 88 M CB -0.512 32.125 32.600 0.061 0.000 1.109 88 M HN 0.393 nan 8.290 nan 0.000 0.552 89 T N -3.131 111.463 114.554 0.068 0.000 3.107 89 T HA 0.172 4.701 4.350 0.298 0.000 0.249 89 T C 1.255 175.978 174.700 0.038 0.000 1.096 89 T CA 0.432 62.565 62.100 0.055 0.000 1.012 89 T CB 0.090 68.980 68.868 0.036 0.000 0.977 89 T HN 0.639 nan 8.240 nan 0.000 0.527 90 G N 1.130 109.946 108.800 0.026 0.000 4.044 90 G HA2 0.491 4.630 3.960 0.298 0.000 0.297 90 G HA3 0.491 4.630 3.960 0.298 0.000 0.297 90 G C -0.193 174.702 174.900 -0.008 0.000 1.101 90 G CA -0.381 44.730 45.100 0.019 0.000 0.884 90 G HN 0.416 nan 8.290 nan 0.000 0.538 91 V N 0.921 120.808 119.914 -0.046 0.000 2.488 91 V HA 0.225 4.524 4.120 0.298 0.000 0.277 91 V C -0.072 176.009 176.094 -0.021 0.000 1.046 91 V CA -0.212 62.015 62.300 -0.120 0.000 0.986 91 V CB 1.218 32.832 31.823 -0.347 0.000 0.989 91 V HN 0.379 nan 8.190 nan 0.000 0.475 92 E N 3.599 123.788 120.200 -0.018 0.000 2.114 92 E HA 0.351 4.880 4.350 0.298 0.000 0.266 92 E C -1.107 175.535 176.600 0.069 0.000 0.896 92 E CA -0.570 55.851 56.400 0.034 0.000 0.750 92 E CB 2.029 31.743 29.700 0.022 0.000 1.121 92 E HN 0.468 nan 8.360 nan 0.000 0.413 93 V N 3.085 123.086 119.914 0.146 0.000 2.338 93 V HA 0.055 4.354 4.120 0.298 0.000 0.255 93 V C 0.274 176.564 176.094 0.326 0.000 1.082 93 V CA -0.107 62.333 62.300 0.234 0.000 0.951 93 V CB 0.727 32.699 31.823 0.250 0.000 1.102 93 V HN 0.503 nan 8.190 nan 0.000 0.489 94 S N 5.222 121.074 115.700 0.254 0.000 2.438 94 S HA 0.324 4.973 4.470 0.298 0.000 0.293 94 S C 0.010 174.615 174.600 0.007 0.000 1.141 94 S CA -0.700 57.588 58.200 0.146 0.000 1.080 94 S CB 0.352 63.575 63.200 0.037 0.000 0.978 94 S HN 0.752 nan 8.310 nan 0.000 0.479 95 K N 4.011 124.325 120.400 -0.144 0.000 2.416 95 K HA 0.103 4.602 4.320 0.298 0.000 0.283 95 K C -0.270 176.073 176.600 -0.429 0.000 1.037 95 K CA -0.210 55.678 56.287 -0.665 0.000 0.995 95 K CB 0.320 32.552 32.500 -0.447 0.000 0.938 95 K HN 0.590 nan 8.250 nan 0.000 0.475 96 Q N 2.363 121.850 119.800 -0.522 0.000 2.230 96 Q HA 0.192 4.711 4.340 0.298 0.000 0.253 96 Q C 0.626 176.420 176.000 -0.343 0.000 0.919 96 Q CA -0.119 55.461 55.803 -0.373 0.000 0.908 96 Q CB 1.796 30.278 28.738 -0.427 0.000 1.245 96 Q HN 0.796 nan 8.270 nan 0.000 0.437 97 A N 3.270 125.955 122.820 -0.225 0.000 1.933 97 A HA -0.150 4.349 4.320 0.298 0.000 0.218 97 A C 0.416 177.889 177.584 -0.186 0.000 1.175 97 A CA 1.980 53.916 52.037 -0.167 0.000 0.628 97 A CB -0.229 18.714 19.000 -0.095 0.000 0.814 97 A HN 0.900 nan 8.150 nan 0.000 0.444 98 N N -5.865 112.695 118.700 -0.233 0.000 3.261 98 N HA 0.199 5.118 4.740 0.298 0.000 0.248 98 N C -0.214 175.113 175.510 -0.305 0.000 1.498 98 N CA -0.522 52.377 53.050 -0.250 0.000 0.884 98 N CB -0.325 38.135 38.487 -0.045 0.000 1.428 98 N HN 0.059 nan 8.380 nan 0.000 0.517 99 W N -0.496 120.750 121.300 -0.091 0.000 2.402 99 W HA 0.121 4.987 4.660 0.343 0.000 0.286 99 W C 2.267 178.613 176.519 -0.288 0.000 1.221 99 W CA 1.459 58.627 57.345 -0.295 0.000 1.257 99 W CB -0.214 28.895 29.460 -0.586 0.000 1.120 99 W HN 0.779 nan 8.180 nan 0.000 0.551 100 A N -0.198 122.718 122.820 0.160 0.000 1.902 100 A HA -0.195 4.304 4.320 0.298 0.000 0.217 100 A C 2.005 179.668 177.584 0.133 0.000 1.181 100 A CA 2.134 54.315 52.037 0.241 0.000 0.623 100 A CB -1.042 18.130 19.000 0.286 0.000 0.818 100 A HN 0.170 nan 8.150 nan 0.000 0.443 101 S N -0.075 115.661 115.700 0.060 0.000 2.383 101 S HA 0.010 4.659 4.470 0.298 0.000 0.227 101 S C 2.285 176.902 174.600 0.029 0.000 1.026 101 S CA 1.050 59.264 58.200 0.023 0.000 0.981 101 S CB -0.430 62.749 63.200 -0.035 0.000 0.818 101 S HN 0.785 nan 8.310 nan 0.000 0.472 102 A N 2.244 125.065 122.820 0.003 0.000 1.877 102 A HA -0.143 4.356 4.320 0.298 0.000 0.216 102 A C 2.099 179.884 177.584 0.336 0.000 1.186 102 A CA 1.601 53.662 52.037 0.040 0.000 0.620 102 A CB -0.614 18.313 19.000 -0.122 0.000 0.822 102 A HN 0.438 nan 8.150 nan 0.000 0.443 103 R N -0.275 120.435 120.500 0.350 0.000 2.080 103 R HA -0.198 4.321 4.340 0.298 0.000 0.236 103 R C 1.476 177.887 176.300 0.185 0.000 1.137 103 R CA 2.116 58.392 56.100 0.294 0.000 0.943 103 R CB -0.540 29.877 30.300 0.196 0.000 0.846 103 R HN 0.460 nan 8.270 nan 0.000 0.431 104 D N 0.397 120.883 120.400 0.143 0.000 2.117 104 D HA -0.142 4.677 4.640 0.298 0.000 0.197 104 D C 1.639 177.995 176.300 0.093 0.000 0.987 104 D CA 1.034 55.093 54.000 0.099 0.000 0.829 104 D CB -0.513 40.334 40.800 0.079 0.000 0.961 104 D HN 0.283 nan 8.370 nan 0.000 0.460 105 N N 0.405 119.167 118.700 0.103 0.000 2.223 105 N HA -0.109 4.810 4.740 0.298 0.000 0.185 105 N C 1.841 177.422 175.510 0.117 0.000 1.016 105 N CA 0.261 53.364 53.050 0.088 0.000 0.863 105 N CB -0.252 38.270 38.487 0.057 0.000 0.983 105 N HN 0.077 nan 8.380 nan 0.000 0.429 106 V N 0.782 120.813 119.914 0.195 0.000 2.871 106 V HA -0.094 4.205 4.120 0.298 0.000 0.256 106 V C 1.681 177.823 176.094 0.080 0.000 1.082 106 V CA 1.452 63.862 62.300 0.185 0.000 1.105 106 V CB -0.519 31.493 31.823 0.316 0.000 0.713 106 V HN 0.271 nan 8.190 nan 0.000 0.473 107 T N 1.368 115.961 114.554 0.064 0.000 2.904 107 T HA -0.068 4.461 4.350 0.298 0.000 0.267 107 T C 1.665 176.385 174.700 0.033 0.000 1.059 107 T CA 1.901 64.018 62.100 0.029 0.000 1.137 107 T CB -0.213 68.672 68.868 0.029 0.000 0.879 107 T HN 0.740 nan 8.240 nan 0.000 0.467 108 I N -0.906 119.691 120.570 0.045 0.000 3.226 108 I HA 0.412 4.761 4.170 0.298 0.000 0.277 108 I C 1.177 177.321 176.117 0.046 0.000 1.243 108 I CA 0.057 61.382 61.300 0.040 0.000 1.459 108 I CB -0.929 37.094 38.000 0.039 0.000 1.093 108 I HN 0.259 nan 8.210 nan 0.000 0.453 109 G N 1.965 110.798 108.800 0.055 0.000 2.860 109 G HA2 -0.298 3.841 3.960 0.298 0.000 0.553 109 G HA3 -0.298 3.841 3.960 0.298 0.000 0.553 109 G C 0.557 175.491 174.900 0.057 0.000 1.439 109 G CA 0.185 45.322 45.100 0.061 0.000 0.879 109 G HN 0.618 nan 8.290 nan 0.000 0.545 110 S N -0.881 114.856 115.700 0.061 0.000 2.368 110 S HA -0.178 4.471 4.470 0.298 0.000 0.225 110 S C 2.120 176.755 174.600 0.058 0.000 1.030 110 S CA 1.949 60.181 58.200 0.054 0.000 0.999 110 S CB -0.304 62.934 63.200 0.062 0.000 0.844 110 S HN 0.994 nan 8.310 nan 0.000 0.459 111 Q N 1.376 121.218 119.800 0.071 0.000 2.226 111 Q HA -0.006 4.514 4.340 0.298 0.000 0.204 111 Q C 1.821 177.847 176.000 0.043 0.000 0.975 111 Q CA 1.344 57.182 55.803 0.059 0.000 0.866 111 Q CB -0.620 28.155 28.738 0.062 0.000 0.915 111 Q HN 0.743 nan 8.270 nan 0.000 0.440 112 G N -1.664 107.161 108.800 0.042 0.000 3.042 112 G HA2 0.279 4.419 3.960 0.298 0.000 0.212 112 G HA3 0.279 4.419 3.960 0.298 0.000 0.212 112 G C 0.732 175.650 174.900 0.029 0.000 1.166 112 G CA 0.232 45.352 45.100 0.033 0.000 0.767 112 G HN 0.517 nan 8.290 nan 0.000 0.546 113 G N -1.555 107.263 108.800 0.030 0.000 2.163 113 G HA2 -0.005 4.134 3.960 0.298 0.000 0.213 113 G HA3 -0.005 4.134 3.960 0.298 0.000 0.213 113 G C 0.752 175.665 174.900 0.022 0.000 0.991 113 G CA 0.231 45.346 45.100 0.024 0.000 0.653 113 G HN 0.949 nan 8.290 nan 0.000 0.518 114 G N -0.239 108.579 108.800 0.030 0.000 3.075 114 G HA2 0.822 4.961 3.960 0.298 0.000 0.156 114 G HA3 0.822 4.961 3.960 0.298 0.000 0.156 114 G C 0.296 175.214 174.900 0.029 0.000 1.403 114 G CA -0.185 44.934 45.100 0.032 0.000 1.033 114 G HN 1.320 nan 8.290 nan 0.000 0.589 115 I N -2.839 117.757 120.570 0.044 0.000 2.892 115 I HA 0.525 4.874 4.170 0.298 0.000 0.306 115 I C -0.586 175.550 176.117 0.032 0.000 1.078 115 I CA -0.876 60.442 61.300 0.030 0.000 1.032 115 I CB 2.770 40.792 38.000 0.037 0.000 1.229 115 I HN 0.260 nan 8.210 nan 0.000 0.435 116 D N 2.474 122.845 120.400 -0.049 0.000 2.333 116 D HA 0.280 5.100 4.640 0.298 0.000 0.208 116 D C 0.778 177.037 176.300 -0.067 0.000 0.984 116 D CA 0.922 54.846 54.000 -0.127 0.000 0.873 116 D CB 1.097 41.613 40.800 -0.473 0.000 0.935 116 D HN 0.895 nan 8.370 nan 0.000 0.521 117 G N -1.098 107.725 108.800 0.037 0.000 2.356 117 G HA2 0.456 4.595 3.960 0.298 0.000 0.281 117 G HA3 0.456 4.595 3.960 0.298 0.000 0.281 117 G C -0.473 174.565 174.900 0.230 0.000 1.246 117 G CA -0.024 45.219 45.100 0.239 0.000 0.889 117 G HN 0.417 nan 8.290 nan 0.000 0.486 118 G N -1.442 107.528 108.800 0.283 0.000 2.373 118 G HA2 0.479 4.619 3.960 0.298 0.000 0.250 118 G HA3 0.479 4.619 3.960 0.298 0.000 0.250 118 G C -0.997 173.803 174.900 -0.167 0.000 1.304 118 G CA 0.363 45.453 45.100 -0.016 0.000 0.948 118 G HN 0.950 nan 8.290 nan 0.000 0.474 119 Q N -0.318 119.268 119.800 -0.356 0.000 2.288 119 Q HA 0.555 5.074 4.340 0.298 0.000 0.254 119 Q C -1.430 174.278 176.000 -0.486 0.000 0.932 119 Q CA -0.403 55.293 55.803 -0.177 0.000 0.902 119 Q CB 0.748 29.515 28.738 0.048 0.000 1.203 119 Q HN 0.483 nan 8.270 nan 0.000 0.415 120 W N 1.753 123.258 121.300 0.342 0.000 3.167 120 W HA 0.331 5.152 4.660 0.267 0.000 0.324 120 W C -0.734 175.765 176.519 -0.033 0.000 1.230 120 W CA -0.745 56.708 57.345 0.180 0.000 1.184 120 W CB 1.551 31.064 29.460 0.088 0.000 1.414 120 W HN 0.499 nan 8.180 nan 0.000 0.551 121 Q N 2.085 121.773 119.800 -0.188 0.000 2.260 121 Q HA 0.488 5.007 4.340 0.298 0.000 0.242 121 Q C -0.035 175.851 176.000 -0.190 0.000 0.932 121 Q CA -0.734 54.909 55.803 -0.266 0.000 0.891 121 Q CB 1.211 29.581 28.738 -0.614 0.000 1.222 121 Q HN 0.181 nan 8.270 nan 0.000 0.453 122 M N 3.026 122.417 119.600 -0.348 0.000 2.274 122 M HA 0.261 4.920 4.480 0.298 0.000 0.344 122 M C -2.068 174.040 176.300 -0.319 0.000 1.161 122 M CA -2.173 52.778 55.300 -0.582 0.000 1.126 122 M CB 0.800 32.447 32.600 -1.588 0.000 1.522 122 M HN 0.347 nan 8.290 nan 0.000 0.461 123 P HA 0.285 nan 4.420 nan 0.000 0.215 123 P C 0.511 177.835 177.300 0.040 0.000 1.872 123 P CA -0.015 63.005 63.100 -0.133 0.000 0.996 123 P CB 0.019 31.565 31.700 -0.256 0.000 1.772 124 M N 0.366 119.943 119.600 -0.037 0.000 2.106 124 M HA -0.119 4.540 4.480 0.298 0.000 0.259 124 M C -0.746 175.418 176.300 -0.226 0.000 1.068 124 M CA 2.589 57.832 55.300 -0.095 0.000 1.100 124 M CB -1.963 30.589 32.600 -0.079 0.000 1.351 124 M HN 0.086 nan 8.290 nan 0.000 0.404 125 P HA -0.133 nan 4.420 nan 0.000 0.216 125 P C 0.750 177.865 177.300 -0.307 0.000 1.150 125 P CA 1.467 64.306 63.100 -0.435 0.000 0.837 125 P CB -0.199 31.239 31.700 -0.437 0.000 0.786 126 H N -1.198 117.766 119.070 -0.177 0.000 2.357 126 H HA -0.001 4.729 4.556 0.290 0.000 0.301 126 H C 1.909 177.161 175.328 -0.127 0.000 1.082 126 H CA 0.975 56.955 56.048 -0.113 0.000 1.342 126 H CB -1.329 28.395 29.762 -0.064 0.000 1.389 126 H HN 0.055 nan 8.280 nan 0.000 0.511 127 L N -0.180 121.038 121.223 -0.008 0.000 2.141 127 L HA -0.099 4.420 4.340 0.298 0.000 0.209 127 L C 2.031 178.836 176.870 -0.109 0.000 1.094 127 L CA 1.001 55.778 54.840 -0.105 0.000 0.763 127 L CB -0.334 41.642 42.059 -0.138 0.000 0.908 127 L HN 0.267 nan 8.230 nan 0.000 0.437 128 I N -0.673 119.814 120.570 -0.139 0.000 2.353 128 I HA -0.208 4.141 4.170 0.298 0.000 0.248 128 I C 2.488 178.527 176.117 -0.130 0.000 1.119 128 I CA 1.124 62.335 61.300 -0.149 0.000 1.417 128 I CB -0.408 37.443 38.000 -0.248 0.000 1.078 128 I HN 0.190 nan 8.210 nan 0.000 0.421 129 T N 0.364 114.832 114.554 -0.143 0.000 2.720 129 T HA -0.150 4.379 4.350 0.298 0.000 0.268 129 T C 1.535 176.192 174.700 -0.072 0.000 1.037 129 T CA 1.232 63.261 62.100 -0.119 0.000 1.144 129 T CB -0.131 68.662 68.868 -0.126 0.000 0.864 129 T HN 0.273 nan 8.240 nan 0.000 0.444 130 E N 0.061 120.226 120.200 -0.059 0.000 2.479 130 E HA 0.223 4.752 4.350 0.298 0.000 0.193 130 E C 1.551 178.127 176.600 -0.040 0.000 1.049 130 E CA 0.278 56.656 56.400 -0.038 0.000 0.870 130 E CB -0.081 29.603 29.700 -0.027 0.000 0.944 130 E HN 0.562 nan 8.360 nan 0.000 0.492 131 G N 1.866 110.636 108.800 -0.050 0.000 2.187 131 G HA2 -0.330 3.809 3.960 0.298 0.000 0.261 131 G HA3 -0.330 3.809 3.960 0.298 0.000 0.261 131 G C 1.057 175.936 174.900 -0.036 0.000 1.000 131 G CA 0.704 45.782 45.100 -0.037 0.000 0.718 131 G HN 0.396 nan 8.290 nan 0.000 0.519 132 I N 0.230 120.762 120.570 -0.063 0.000 2.315 132 I HA -0.061 4.289 4.170 0.298 0.000 0.248 132 I C 2.421 178.506 176.117 -0.054 0.000 1.117 132 I CA 1.936 63.188 61.300 -0.080 0.000 1.404 132 I CB -0.159 37.718 38.000 -0.206 0.000 1.071 132 I HN 0.533 nan 8.210 nan 0.000 0.419 133 I N -2.138 118.405 120.570 -0.045 0.000 3.927 133 I HA 0.190 4.539 4.170 0.298 0.000 0.332 133 I C 0.695 176.836 176.117 0.039 0.000 1.485 133 I CA 0.039 61.347 61.300 0.012 0.000 1.131 133 I CB -0.106 37.931 38.000 0.063 0.000 1.092 133 I HN 0.043 nan 8.210 nan 0.000 0.410 134 T N -2.903 111.660 114.554 0.014 0.000 3.380 134 T HA 0.255 4.784 4.350 0.298 0.000 0.289 134 T C 0.534 175.243 174.700 0.015 0.000 1.012 134 T CA -0.402 61.711 62.100 0.021 0.000 0.944 134 T CB -0.620 68.250 68.868 0.004 0.000 1.172 134 T HN 0.353 nan 8.240 nan 0.000 0.502 135 N N 1.276 119.985 118.700 0.015 0.000 2.716 135 N HA -0.190 4.729 4.740 0.298 0.000 0.250 135 N C 1.215 176.730 175.510 0.008 0.000 1.033 135 N CA 1.632 54.690 53.050 0.013 0.000 0.727 135 N CB -1.443 37.054 38.487 0.016 0.000 0.950 135 N HN 1.285 nan 8.380 nan 0.000 0.541 136 G N -0.568 108.234 108.800 0.003 0.000 2.176 136 G HA2 -0.368 3.771 3.960 0.298 0.000 0.253 136 G HA3 -0.368 3.771 3.960 0.298 0.000 0.253 136 G C -0.009 174.889 174.900 -0.003 0.000 0.979 136 G CA 0.268 45.368 45.100 0.000 0.000 0.641 136 G HN 0.818 nan 8.290 nan 0.000 0.530 137 N N 0.834 119.531 118.700 -0.004 0.000 2.482 137 N HA 0.310 5.229 4.740 0.298 0.000 0.242 137 N C 0.121 175.620 175.510 -0.019 0.000 1.100 137 N CA -0.375 52.672 53.050 -0.006 0.000 0.946 137 N CB -0.020 38.467 38.487 -0.000 0.000 1.227 137 N HN 0.265 nan 8.380 nan 0.000 0.508 138 K N 2.434 122.821 120.400 -0.022 0.000 2.349 138 K HA 0.159 4.659 4.320 0.298 0.000 0.289 138 K C -0.766 175.807 176.600 -0.044 0.000 1.064 138 K CA -0.207 56.059 56.287 -0.035 0.000 0.947 138 K CB 1.401 33.884 32.500 -0.028 0.000 1.007 138 K HN 0.206 nan 8.250 nan 0.000 0.478 139 V N 6.345 126.220 119.914 -0.066 0.000 2.327 139 V HA 0.172 4.471 4.120 0.298 0.000 0.272 139 V C -2.315 173.704 176.094 -0.124 0.000 1.019 139 V CA -2.222 60.031 62.300 -0.079 0.000 0.814 139 V CB 1.065 32.846 31.823 -0.069 0.000 1.040 139 V HN 0.620 nan 8.190 nan 0.000 0.440 140 P HA 0.188 nan 4.420 nan 0.000 0.262 140 P C -0.337 176.791 177.300 -0.285 0.000 1.182 140 P CA 0.650 63.633 63.100 -0.196 0.000 0.761 140 P CB 0.409 31.998 31.700 -0.186 0.000 0.795 141 M N 2.571 121.981 119.600 -0.317 0.000 2.619 141 M HA 0.445 5.104 4.480 0.298 0.000 0.297 141 M C -1.143 174.993 176.300 -0.273 0.000 1.229 141 M CA -0.734 54.371 55.300 -0.324 0.000 0.860 141 M CB 2.037 34.457 32.600 -0.300 0.000 1.741 141 M HN 0.173 nan 8.290 nan 0.000 0.462 142 Y N 0.312 120.580 120.300 -0.053 0.000 2.364 142 Y HA 0.513 5.239 4.550 0.294 0.000 0.340 142 Y C -0.258 175.637 175.900 -0.007 0.000 0.975 142 Y CA -1.231 56.852 58.100 -0.028 0.000 1.089 142 Y CB 1.505 39.992 38.460 0.046 0.000 1.192 142 Y HN 0.263 nan 8.280 nan 0.000 0.454 143 V N 5.602 125.598 119.914 0.138 0.000 2.432 143 V HA 0.140 4.439 4.120 0.298 0.000 0.271 143 V C 0.636 176.852 176.094 0.204 0.000 1.046 143 V CA 0.202 62.584 62.300 0.136 0.000 0.945 143 V CB 0.755 32.597 31.823 0.030 0.000 0.992 143 V HN 0.824 nan 8.190 nan 0.000 0.471 144 L N 4.277 125.664 121.223 0.273 0.000 2.537 144 L HA 0.635 5.154 4.340 0.298 0.000 0.224 144 L C 0.731 177.812 176.870 0.352 0.000 1.065 144 L CA 0.586 55.595 54.840 0.282 0.000 0.860 144 L CB 0.319 42.548 42.059 0.283 0.000 1.086 144 L HN 0.715 nan 8.230 nan 0.000 0.482 145 A N -0.219 122.819 122.820 0.362 0.000 2.599 145 A HA 0.404 4.904 4.320 0.298 0.000 0.294 145 A C -1.503 176.178 177.584 0.161 0.000 1.055 145 A CA -0.427 51.800 52.037 0.316 0.000 0.683 145 A CB 1.133 20.417 19.000 0.473 0.000 1.278 145 A HN 0.023 nan 8.150 nan 0.000 0.412 146 Q N 1.131 120.838 119.800 -0.155 0.000 2.267 146 Q HA 0.553 5.072 4.340 0.298 0.000 0.255 146 Q C -0.265 175.633 176.000 -0.170 0.000 0.923 146 Q CA -0.506 54.909 55.803 -0.648 0.000 0.925 146 Q CB 0.847 29.135 28.738 -0.750 0.000 1.195 146 Q HN 0.744 nan 8.270 nan 0.000 0.417 147 L N 4.430 125.595 121.223 -0.096 0.000 2.209 147 L HA 0.288 4.807 4.340 0.298 0.000 0.207 147 L C 0.883 177.818 176.870 0.109 0.000 1.094 147 L CA 0.573 55.479 54.840 0.109 0.000 0.790 147 L CB 0.285 42.455 42.059 0.185 0.000 0.932 147 L HN 0.644 nan 8.230 nan 0.000 0.447 148 I N -2.519 117.999 120.570 -0.086 0.000 3.033 148 I HA 0.222 4.571 4.170 0.298 0.000 0.306 148 I C -1.484 174.438 176.117 -0.326 0.000 1.473 148 I CA -0.412 60.717 61.300 -0.286 0.000 0.951 148 I CB 2.573 40.344 38.000 -0.381 0.000 1.338 148 I HN -0.279 nan 8.210 nan 0.000 0.518 149 T N 2.854 117.148 114.554 -0.433 0.000 2.900 149 T HA 0.622 5.151 4.350 0.298 0.000 0.295 149 T C -1.063 173.333 174.700 -0.506 0.000 1.044 149 T CA 0.177 61.956 62.100 -0.534 0.000 0.995 149 T CB 1.291 69.855 68.868 -0.506 0.000 1.072 149 T HN 0.854 nan 8.240 nan 0.000 0.473 150 Q N 1.049 120.495 119.800 -0.589 0.000 0.459 150 Q HA -0.119 4.400 4.340 0.298 0.000 0.299 150 Q C 0.781 176.681 176.000 -0.166 0.000 1.085 150 Q CA 1.079 56.727 55.803 -0.257 0.000 0.312 150 Q CB -1.734 26.838 28.738 -0.277 0.000 5.515 150 Q HN 1.967 nan 8.270 nan 0.000 0.317 151 G N -0.040 108.681 108.800 -0.132 0.000 2.141 151 G HA2 -0.261 3.878 3.960 0.298 0.000 0.231 151 G HA3 -0.261 3.878 3.960 0.298 0.000 0.231 151 G C -0.381 174.515 174.900 -0.006 0.000 0.984 151 G CA 0.328 45.392 45.100 -0.059 0.000 0.660 151 G HN 0.495 nan 8.290 nan 0.000 0.525 152 N N -0.531 118.135 118.700 -0.056 0.000 2.328 152 N HA 0.715 5.634 4.740 0.298 0.000 0.299 152 N C 0.051 175.446 175.510 -0.192 0.000 1.179 152 N CA -0.146 52.880 53.050 -0.039 0.000 0.793 152 N CB 2.080 40.609 38.487 0.070 0.000 1.366 152 N HN 0.598 nan 8.380 nan 0.000 0.493 153 G N 0.188 108.878 108.800 -0.184 0.000 2.523 153 G HA2 0.430 4.569 3.960 0.298 0.000 0.291 153 G HA3 0.430 4.569 3.960 0.298 0.000 0.291 153 G C -1.756 172.956 174.900 -0.312 0.000 1.450 153 G CA -0.608 44.318 45.100 -0.290 0.000 0.790 153 G HN 0.395 nan 8.290 nan 0.000 0.496 154 I N 1.297 121.608 120.570 -0.432 0.000 2.339 154 I HA 0.565 4.914 4.170 0.298 0.000 0.290 154 I C 0.626 176.465 176.117 -0.463 0.000 0.994 154 I CA -0.708 60.275 61.300 -0.529 0.000 1.191 154 I CB 1.710 39.130 38.000 -0.966 0.000 1.343 154 I HN 0.647 nan 8.210 nan 0.000 0.458 155 A N 6.584 129.208 122.820 -0.326 0.000 2.303 155 A HA 0.848 5.347 4.320 0.298 0.000 0.317 155 A C -0.550 176.880 177.584 -0.256 0.000 1.149 155 A CA -0.439 51.453 52.037 -0.243 0.000 0.822 155 A CB 1.228 20.184 19.000 -0.073 0.000 1.131 155 A HN 0.472 nan 8.150 nan 0.000 0.493 156 V N 0.901 120.564 119.914 -0.418 0.000 2.789 156 V HA 0.647 4.947 4.120 0.298 0.000 0.311 156 V C 0.627 176.582 176.094 -0.233 0.000 1.073 156 V CA -0.493 61.598 62.300 -0.348 0.000 0.921 156 V CB 1.661 33.154 31.823 -0.551 0.000 1.009 156 V HN 1.321 nan 8.190 nan 0.000 0.426 157 A N 4.837 127.689 122.820 0.055 0.000 2.425 157 A HA 0.482 4.981 4.320 0.298 0.000 0.242 157 A C -1.531 176.157 177.584 0.173 0.000 1.077 157 A CA -0.765 51.322 52.037 0.084 0.000 0.781 157 A CB -0.099 18.923 19.000 0.037 0.000 1.020 157 A HN 0.731 nan 8.150 nan 0.000 0.494 158 P HA -0.229 nan 4.420 nan 0.000 0.218 158 P C 1.572 178.945 177.300 0.123 0.000 1.148 158 P CA 2.102 65.316 63.100 0.191 0.000 0.822 158 P CB -0.219 31.549 31.700 0.112 0.000 0.784 159 M N -2.973 116.615 119.600 -0.021 0.000 2.446 159 M HA -0.123 4.537 4.480 0.298 0.000 0.263 159 M C 0.912 177.196 176.300 -0.027 0.000 1.066 159 M CA 1.845 57.100 55.300 -0.076 0.000 1.087 159 M CB -0.881 31.620 32.600 -0.166 0.000 1.406 159 M HN 0.038 nan 8.290 nan 0.000 0.459 160 H N 1.055 120.334 119.070 0.349 0.000 2.529 160 H HA 0.360 5.095 4.556 0.298 0.000 0.277 160 H C -0.214 175.306 175.328 0.319 0.000 1.004 160 H CA -0.092 56.205 56.048 0.416 0.000 1.167 160 H CB -0.279 29.797 29.762 0.523 0.000 1.445 160 H HN 0.605 nan 8.280 nan 0.000 0.554 161 E N 0.339 120.714 120.200 0.291 0.000 2.415 161 E HA 0.211 4.740 4.350 0.298 0.000 0.262 161 E C 0.889 177.493 176.600 0.006 0.000 1.038 161 E CA 0.515 56.938 56.400 0.038 0.000 0.921 161 E CB 0.605 30.283 29.700 -0.037 0.000 0.950 161 E HN 0.444 nan 8.360 nan 0.000 0.438 162 G N 2.340 111.104 108.800 -0.060 0.000 2.155 162 G HA2 -0.299 3.840 3.960 0.298 0.000 0.257 162 G HA3 -0.299 3.840 3.960 0.298 0.000 0.257 162 G C 0.683 175.555 174.900 -0.047 0.000 0.983 162 G CA 0.236 45.308 45.100 -0.047 0.000 0.676 162 G HN 0.413 nan 8.290 nan 0.000 0.528 163 K N -0.236 120.144 120.400 -0.035 0.000 2.358 163 K HA 0.372 4.871 4.320 0.298 0.000 0.200 163 K C 1.736 178.311 176.600 -0.042 0.000 1.030 163 K CA 0.692 56.904 56.287 -0.125 0.000 1.097 163 K CB 0.605 32.923 32.500 -0.304 0.000 0.862 163 K HN 1.381 nan 8.250 nan 0.000 0.534 164 G N 1.351 110.166 108.800 0.025 0.000 2.132 164 G HA2 -0.219 3.920 3.960 0.298 0.000 0.234 164 G HA3 -0.219 3.920 3.960 0.298 0.000 0.234 164 G C 0.133 175.103 174.900 0.116 0.000 0.989 164 G CA 0.097 45.229 45.100 0.053 0.000 0.676 164 G HN 0.096 nan 8.290 nan 0.000 0.522 165 V N 1.233 121.268 119.914 0.202 0.000 2.071 165 V HA 0.304 4.603 4.120 0.298 0.000 0.254 165 V C 0.809 177.164 176.094 0.435 0.000 1.456 165 V CA 0.478 62.959 62.300 0.303 0.000 1.383 165 V CB -0.433 31.631 31.823 0.402 0.000 1.433 165 V HN 0.500 nan 8.190 nan 0.000 0.499 166 N N 1.447 120.348 118.700 0.335 0.000 3.245 166 N HA 0.416 5.335 4.740 0.298 0.000 0.333 166 N C 0.939 176.681 175.510 0.387 0.000 1.403 166 N CA -0.867 52.382 53.050 0.332 0.000 0.648 166 N CB 0.114 38.715 38.487 0.191 0.000 1.572 166 N HN 0.258 nan 8.380 nan 0.000 0.516 167 L N 0.506 121.867 121.223 0.231 0.000 1.994 167 L HA 0.045 4.564 4.340 0.298 0.000 0.208 167 L C -0.109 176.926 176.870 0.276 0.000 1.071 167 L CA 1.891 56.834 54.840 0.171 0.000 0.745 167 L CB -0.378 41.672 42.059 -0.016 0.000 0.892 167 L HN 0.525 nan 8.230 nan 0.000 0.431 168 D N -0.493 120.069 120.400 0.271 0.000 2.412 168 D HA 0.134 4.953 4.640 0.298 0.000 0.224 168 D C 0.926 177.289 176.300 0.105 0.000 1.093 168 D CA -0.273 53.896 54.000 0.281 0.000 0.850 168 D CB 0.339 41.303 40.800 0.274 0.000 1.046 168 D HN 0.401 nan 8.370 nan 0.000 0.507 169 I N 0.783 121.326 120.570 -0.045 0.000 3.810 169 I HA 0.093 4.442 4.170 0.298 0.000 0.322 169 I C 1.009 177.074 176.117 -0.086 0.000 1.288 169 I CA -0.343 60.887 61.300 -0.118 0.000 1.143 169 I CB -0.146 37.626 38.000 -0.380 0.000 1.012 169 I HN 0.067 nan 8.210 nan 0.000 0.423 170 T N 1.895 116.423 114.554 -0.043 0.000 2.624 170 T HA -0.223 4.306 4.350 0.298 0.000 0.268 170 T C 1.741 176.427 174.700 -0.023 0.000 1.041 170 T CA 2.154 64.231 62.100 -0.038 0.000 1.159 170 T CB -0.227 68.629 68.868 -0.020 0.000 0.863 170 T HN 0.516 nan 8.240 nan 0.000 0.434 171 K N 0.820 121.218 120.400 -0.003 0.000 2.362 171 K HA 0.153 4.652 4.320 0.298 0.000 0.200 171 K C 2.067 178.678 176.600 0.019 0.000 1.046 171 K CA 0.853 57.145 56.287 0.007 0.000 0.952 171 K CB -0.005 32.502 32.500 0.012 0.000 0.753 171 K HN 0.293 nan 8.250 nan 0.000 0.466 172 A N 0.536 123.368 122.820 0.020 0.000 2.348 172 A HA 0.321 4.820 4.320 0.298 0.000 0.224 172 A C 1.977 179.596 177.584 0.058 0.000 1.227 172 A CA 0.512 52.592 52.037 0.072 0.000 0.885 172 A CB -0.064 18.989 19.000 0.090 0.000 0.933 172 A HN 0.214 nan 8.150 nan 0.000 0.506 173 A N 0.821 123.632 122.820 -0.015 0.000 1.892 173 A HA -0.223 4.276 4.320 0.298 0.000 0.218 173 A C 1.708 179.273 177.584 -0.032 0.000 1.188 173 A CA 1.981 53.982 52.037 -0.060 0.000 0.631 173 A CB -0.463 18.498 19.000 -0.065 0.000 0.822 173 A HN 0.421 nan 8.150 nan 0.000 0.447 174 D N -1.904 118.509 120.400 0.021 0.000 2.178 174 D HA -0.135 4.684 4.640 0.298 0.000 0.202 174 D C 1.659 178.016 176.300 0.095 0.000 0.974 174 D CA 1.508 55.532 54.000 0.040 0.000 0.841 174 D CB -0.423 40.407 40.800 0.050 0.000 0.953 174 D HN 0.639 nan 8.370 nan 0.000 0.478 175 Y N 1.564 121.874 120.300 0.018 0.000 2.145 175 Y HA -0.164 4.564 4.550 0.298 0.000 0.286 175 Y C 2.118 178.080 175.900 0.102 0.000 1.145 175 Y CA 1.252 59.405 58.100 0.088 0.000 1.148 175 Y CB -0.498 38.018 38.460 0.093 0.000 0.981 175 Y HN -0.107 nan 8.280 nan 0.000 0.507 176 I N 0.326 120.753 120.570 -0.238 0.000 2.202 176 I HA -0.296 4.053 4.170 0.298 0.000 0.242 176 I C 2.280 178.250 176.117 -0.247 0.000 1.091 176 I CA 1.661 62.653 61.300 -0.513 0.000 1.368 176 I CB -0.394 37.200 38.000 -0.676 0.000 1.058 176 I HN 0.143 nan 8.210 nan 0.000 0.410 177 K N 0.545 120.856 120.400 -0.149 0.000 2.147 177 K HA -0.072 4.427 4.320 0.298 0.000 0.205 177 K C 1.675 178.267 176.600 -0.012 0.000 1.049 177 K CA 1.318 57.555 56.287 -0.083 0.000 0.936 177 K CB -0.273 32.184 32.500 -0.071 0.000 0.722 177 K HN 0.406 nan 8.250 nan 0.000 0.446 178 G N -0.405 108.406 108.800 0.019 0.000 3.434 178 G HA2 -0.046 4.093 3.960 0.298 0.000 0.258 178 G HA3 -0.046 4.093 3.960 0.298 0.000 0.258 178 G C 0.641 175.587 174.900 0.078 0.000 1.128 178 G CA -0.441 44.686 45.100 0.044 0.000 0.792 178 G HN 0.079 nan 8.290 nan 0.000 0.539 179 F N 1.679 121.577 119.950 -0.086 0.000 2.202 179 F HA -0.131 4.577 4.527 0.302 0.000 0.301 179 F C 2.229 178.025 175.800 -0.006 0.000 1.082 179 F CA 1.433 59.396 58.000 -0.063 0.000 1.313 179 F CB 0.022 39.012 39.000 -0.017 0.000 1.024 179 F HN 0.327 nan 8.300 nan 0.000 0.495 180 N N 0.247 118.983 118.700 0.061 0.000 2.106 180 N HA -0.183 4.736 4.740 0.298 0.000 0.188 180 N C 1.727 177.196 175.510 -0.069 0.000 1.029 180 N CA 1.751 54.793 53.050 -0.014 0.000 0.848 180 N CB -0.148 38.350 38.487 0.019 0.000 1.007 180 N HN 0.222 nan 8.380 nan 0.000 0.423 181 K N -1.010 119.364 120.400 -0.043 0.000 2.057 181 K HA -0.068 4.431 4.320 0.298 0.000 0.206 181 K C 1.989 178.549 176.600 -0.068 0.000 1.050 181 K CA 1.746 58.008 56.287 -0.042 0.000 0.935 181 K CB -0.287 32.203 32.500 -0.015 0.000 0.715 181 K HN 0.482 nan 8.250 nan 0.000 0.439 182 T N -1.594 112.904 114.554 -0.094 0.000 3.009 182 T HA 0.045 4.574 4.350 0.298 0.000 0.258 182 T C 1.437 176.008 174.700 -0.215 0.000 1.063 182 T CA 0.611 62.649 62.100 -0.103 0.000 1.139 182 T CB 0.054 68.910 68.868 -0.021 0.000 0.890 182 T HN 0.070 nan 8.240 nan 0.000 0.471 183 N N 0.296 118.732 118.700 -0.441 0.000 2.159 183 N HA 0.264 5.183 4.740 0.298 0.000 0.217 183 N C 1.202 176.494 175.510 -0.363 0.000 1.223 183 N CA 0.597 53.314 53.050 -0.556 0.000 0.896 183 N CB 1.367 39.061 38.487 -1.322 0.000 1.064 183 N HN 0.621 nan 8.380 nan 0.000 0.518 184 G N 2.297 110.951 108.800 -0.242 0.000 2.175 184 G HA2 -0.273 3.866 3.960 0.298 0.000 0.244 184 G HA3 -0.273 3.866 3.960 0.298 0.000 0.244 184 G C 0.102 174.960 174.900 -0.071 0.000 0.982 184 G CA 0.423 45.448 45.100 -0.124 0.000 0.641 184 G HN 0.565 nan 8.290 nan 0.000 0.527 185 R N -1.114 119.351 120.500 -0.057 0.000 2.692 185 R HA 0.693 5.212 4.340 0.298 0.000 0.269 185 R C -0.634 175.770 176.300 0.173 0.000 1.030 185 R CA -1.167 54.965 56.100 0.052 0.000 0.882 185 R CB 0.951 31.299 30.300 0.080 0.000 1.250 185 R HN 0.094 nan 8.270 nan 0.000 0.465 186 K N 1.220 121.706 120.400 0.143 0.000 2.295 186 K HA 0.114 4.613 4.320 0.298 0.000 0.270 186 K C -0.549 176.200 176.600 0.249 0.000 1.011 186 K CA -0.359 56.035 56.287 0.178 0.000 0.953 186 K CB 0.404 32.948 32.500 0.074 0.000 0.956 186 K HN 0.420 nan 8.250 nan 0.000 0.477 187 F N 2.932 122.920 119.950 0.063 0.000 2.612 187 F HA -0.088 4.616 4.527 0.295 0.000 0.389 187 F C 0.597 176.349 175.800 -0.079 0.000 1.055 187 F CA 0.793 58.702 58.000 -0.151 0.000 1.232 187 F CB 0.330 39.132 39.000 -0.330 0.000 1.044 187 F HN 0.268 nan 8.300 nan 0.000 0.560 188 K N 5.428 125.664 120.400 -0.275 0.000 2.274 188 K HA 0.741 5.240 4.320 0.298 0.000 0.262 188 K C -1.390 175.135 176.600 -0.125 0.000 0.961 188 K CA -0.659 55.547 56.287 -0.135 0.000 0.833 188 K CB 1.070 33.503 32.500 -0.113 0.000 1.102 188 K HN 0.723 nan 8.250 nan 0.000 0.436 189 A N 2.504 125.348 122.820 0.039 0.000 2.454 189 A HA 0.905 5.404 4.320 0.298 0.000 0.302 189 A C -1.563 176.060 177.584 0.065 0.000 1.079 189 A CA -0.680 51.450 52.037 0.155 0.000 0.731 189 A CB 1.868 21.169 19.000 0.503 0.000 1.299 189 A HN 0.770 nan 8.150 nan 0.000 0.413 190 A N 0.578 123.446 122.820 0.080 0.000 2.556 190 A HA 0.922 5.421 4.320 0.298 0.000 0.294 190 A C -0.822 176.846 177.584 0.139 0.000 1.091 190 A CA -0.337 51.671 52.037 -0.049 0.000 0.704 190 A CB 1.116 20.013 19.000 -0.172 0.000 1.300 190 A HN 2.002 nan 8.150 nan 0.000 0.406 191 H N -2.244 116.927 119.070 0.168 0.000 2.941 191 H HA 0.723 5.461 4.556 0.304 0.000 0.344 191 H C 0.371 175.807 175.328 0.181 0.000 1.235 191 H CA -0.063 56.108 56.048 0.205 0.000 1.149 191 H CB 0.926 30.747 29.762 0.098 0.000 1.885 191 H HN 0.507 nan 8.280 nan 0.000 0.558 192 T N -2.551 112.278 114.554 0.459 0.000 3.069 192 T HA 0.279 4.808 4.350 0.298 0.000 0.252 192 T C -0.383 174.648 174.700 0.553 0.000 1.053 192 T CA -0.113 62.234 62.100 0.412 0.000 0.964 192 T CB -0.452 68.675 68.868 0.432 0.000 1.005 192 T HN 0.374 nan 8.240 nan 0.000 0.532 193 F N 2.176 122.355 119.950 0.383 0.000 2.651 193 F HA 0.442 5.146 4.527 0.295 0.000 0.327 193 F C -2.896 172.848 175.800 -0.094 0.000 1.133 193 F CA -1.918 56.172 58.000 0.149 0.000 1.076 193 F CB 1.864 40.889 39.000 0.040 0.000 1.315 193 F HN -0.193 nan 8.300 nan 0.000 0.499 194 P HA 0.172 nan 4.420 nan 0.000 0.274 194 P C -0.626 176.246 177.300 -0.714 0.000 1.231 194 P CA 0.255 62.977 63.100 -0.630 0.000 0.790 194 P CB 0.784 32.195 31.700 -0.481 0.000 0.951 195 N N -2.282 115.885 118.700 -0.888 0.000 2.782 195 N HA -0.120 4.799 4.740 0.298 0.000 0.251 195 N C 0.275 175.399 175.510 -0.644 0.000 1.101 195 N CA 1.293 53.794 53.050 -0.914 0.000 0.764 195 N CB -2.250 35.796 38.487 -0.734 0.000 1.122 195 N HN 0.498 nan 8.380 nan 0.000 0.561 196 V N -5.133 114.369 119.914 -0.687 0.000 3.156 196 V HA 0.547 4.846 4.120 0.298 0.000 0.310 196 V C 1.492 177.347 176.094 -0.398 0.000 1.234 196 V CA -0.571 61.509 62.300 -0.367 0.000 1.065 196 V CB 1.063 32.772 31.823 -0.189 0.000 1.088 196 V HN -0.119 nan 8.190 nan 0.000 0.451 197 N N 0.765 119.369 118.700 -0.161 0.000 2.035 197 N HA -0.332 4.587 4.740 0.298 0.000 0.161 197 N C 1.603 176.548 175.510 -0.942 0.000 0.770 197 N CA 2.916 55.681 53.050 -0.476 0.000 0.860 197 N CB -0.827 37.504 38.487 -0.260 0.000 0.952 197 N HN 0.888 nan 8.380 nan 0.000 1.060 198 Q N -0.626 118.863 119.800 -0.517 0.000 2.226 198 Q HA -0.139 4.380 4.340 0.298 0.000 0.204 198 Q C 1.330 177.245 176.000 -0.142 0.000 0.975 198 Q CA 1.160 56.816 55.803 -0.245 0.000 0.866 198 Q CB -0.160 28.602 28.738 0.040 0.000 0.915 198 Q HN 0.442 nan 8.270 nan 0.000 0.440 199 D N 0.198 120.372 120.400 -0.377 0.000 2.097 199 D HA -0.142 4.677 4.640 0.298 0.000 0.197 199 D C 1.431 177.663 176.300 -0.113 0.000 0.984 199 D CA 1.024 54.748 54.000 -0.461 0.000 0.826 199 D CB -0.023 40.212 40.800 -0.943 0.000 0.973 199 D HN 0.093 nan 8.370 nan 0.000 0.460 200 F N -0.102 119.833 119.950 -0.024 0.000 2.126 200 F HA -0.065 4.619 4.527 0.262 0.000 0.299 200 F C 2.431 178.548 175.800 0.529 0.000 1.096 200 F CA 0.876 59.026 58.000 0.251 0.000 1.255 200 F CB -1.266 37.872 39.000 0.231 0.000 0.997 200 F HN 0.167 nan 8.300 nan 0.000 0.479 201 W N -0.034 121.597 121.300 0.552 0.000 2.333 201 W HA -0.200 4.560 4.660 0.166 0.000 0.316 201 W C 2.596 179.342 176.519 0.378 0.000 1.215 201 W CA 0.564 58.143 57.345 0.390 0.000 1.278 201 W CB -0.699 28.859 29.460 0.165 0.000 1.154 201 W HN -0.044 nan 8.180 nan 0.000 0.486 202 I N 0.679 121.566 120.570 0.530 0.000 2.439 202 I HA -0.230 4.119 4.170 0.298 0.000 0.251 202 I C 2.550 179.024 176.117 0.594 0.000 1.139 202 I CA 1.319 62.891 61.300 0.453 0.000 1.438 202 I CB -0.185 38.022 38.000 0.345 0.000 1.085 202 I HN -0.032 nan 8.210 nan 0.000 0.427 203 R N -0.617 120.183 120.500 0.500 0.000 2.075 203 R HA -0.220 4.299 4.340 0.298 0.000 0.232 203 R C 2.271 178.907 176.300 0.561 0.000 1.126 203 R CA 1.902 58.213 56.100 0.352 0.000 0.963 203 R CB -0.551 29.709 30.300 -0.066 0.000 0.858 203 R HN 0.388 nan 8.270 nan 0.000 0.435 204 Y N -0.136 120.540 120.300 0.626 0.000 2.145 204 Y HA -0.305 4.426 4.550 0.302 0.000 0.286 204 Y C 2.196 178.410 175.900 0.524 0.000 1.145 204 Y CA 1.772 60.221 58.100 0.582 0.000 1.148 204 Y CB -0.283 38.542 38.460 0.608 0.000 0.981 204 Y HN 0.180 nan 8.280 nan 0.000 0.507 205 W N 0.049 121.645 121.300 0.493 0.000 2.335 205 W HA -0.282 4.560 4.660 0.305 0.000 0.311 205 W C 1.736 178.359 176.519 0.174 0.000 1.213 205 W CA 2.183 59.702 57.345 0.289 0.000 1.274 205 W CB -1.022 28.462 29.460 0.040 0.000 1.148 205 W HN 0.100 nan 8.180 nan 0.000 0.498 206 F N 0.869 120.868 119.950 0.082 0.000 2.075 206 F HA -0.149 4.557 4.527 0.297 0.000 0.297 206 F C 2.652 178.342 175.800 -0.182 0.000 1.113 206 F CA 2.491 60.341 58.000 -0.249 0.000 1.218 206 F CB -1.519 37.435 39.000 -0.077 0.000 0.984 206 F HN -0.009 nan 8.300 nan 0.000 0.472 207 A N -0.304 122.625 122.820 0.181 0.000 1.972 207 A HA -0.035 4.464 4.320 0.298 0.000 0.219 207 A C 2.341 179.872 177.584 -0.087 0.000 1.169 207 A CA 1.571 53.651 52.037 0.073 0.000 0.635 207 A CB -1.286 17.848 19.000 0.222 0.000 0.810 207 A HN 0.317 nan 8.150 nan 0.000 0.446 208 A N -0.774 121.967 122.820 -0.133 0.000 2.015 208 A HA 0.183 4.683 4.320 0.298 0.000 0.219 208 A C 2.078 179.597 177.584 -0.108 0.000 1.163 208 A CA 1.598 53.530 52.037 -0.176 0.000 0.646 208 A CB -0.796 18.177 19.000 -0.044 0.000 0.806 208 A HN 0.770 nan 8.150 nan 0.000 0.448 209 G N -2.397 106.341 108.800 -0.103 0.000 3.189 209 G HA2 0.397 4.537 3.960 0.298 0.000 0.225 209 G HA3 0.397 4.537 3.960 0.298 0.000 0.225 209 G C 0.999 175.837 174.900 -0.104 0.000 1.159 209 G CA 0.446 45.478 45.100 -0.115 0.000 0.763 209 G HN 1.571 nan 8.290 nan 0.000 0.549 210 G N -1.170 107.575 108.800 -0.093 0.000 2.159 210 G HA2 -0.206 3.933 3.960 0.298 0.000 0.227 210 G HA3 -0.206 3.933 3.960 0.298 0.000 0.227 210 G C 0.015 174.868 174.900 -0.080 0.000 0.986 210 G CA 0.048 45.100 45.100 -0.080 0.000 0.651 210 G HN 0.710 nan 8.290 nan 0.000 0.523 211 V N 1.567 121.433 119.914 -0.080 0.000 2.370 211 V HA 0.448 4.747 4.120 0.298 0.000 0.283 211 V C -0.016 176.015 176.094 -0.105 0.000 1.023 211 V CA -0.963 61.265 62.300 -0.119 0.000 0.857 211 V CB 1.798 33.530 31.823 -0.152 0.000 0.985 211 V HN 0.330 nan 8.190 nan 0.000 0.443 212 D N 8.169 128.498 120.400 -0.117 0.000 2.338 212 D HA 0.162 4.981 4.640 0.298 0.000 0.255 212 D C -1.279 174.895 176.300 -0.210 0.000 1.237 212 D CA -1.745 52.208 54.000 -0.078 0.000 0.883 212 D CB 2.061 42.835 40.800 -0.043 0.000 1.087 212 D HN 0.280 nan 8.370 nan 0.000 0.485 213 P HA -0.080 nan 4.420 nan 0.000 0.228 213 P C 0.379 177.502 177.300 -0.296 0.000 1.151 213 P CA 0.710 63.571 63.100 -0.397 0.000 0.770 213 P CB 0.753 32.220 31.700 -0.388 0.000 0.786 214 D N -0.791 119.484 120.400 -0.208 0.000 2.394 214 D HA -0.029 4.790 4.640 0.298 0.000 0.226 214 D C 1.994 178.240 176.300 -0.090 0.000 0.990 214 D CA 1.711 55.638 54.000 -0.122 0.000 0.902 214 D CB -0.094 40.675 40.800 -0.051 0.000 1.038 214 D HN 0.283 nan 8.370 nan 0.000 0.499 215 T N -1.878 112.626 114.554 -0.084 0.000 3.039 215 T HA 0.014 4.543 4.350 0.298 0.000 0.250 215 T C 1.192 175.842 174.700 -0.084 0.000 1.052 215 T CA 0.338 62.398 62.100 -0.066 0.000 1.125 215 T CB 0.207 69.049 68.868 -0.043 0.000 0.908 215 T HN -0.228 nan 8.240 nan 0.000 0.473 216 D N 1.589 121.913 120.400 -0.126 0.000 2.333 216 D HA 0.291 5.110 4.640 0.298 0.000 0.208 216 D C 1.056 177.266 176.300 -0.149 0.000 0.984 216 D CA 0.331 54.249 54.000 -0.136 0.000 0.873 216 D CB 0.474 41.171 40.800 -0.171 0.000 0.935 216 D HN 0.691 nan 8.370 nan 0.000 0.521 217 I N -3.211 117.248 120.570 -0.184 0.000 3.467 217 I HA 0.460 4.809 4.170 0.298 0.000 0.314 217 I C -1.376 174.680 176.117 -0.102 0.000 1.177 217 I CA -1.001 60.214 61.300 -0.143 0.000 0.943 217 I CB 2.325 40.156 38.000 -0.282 0.000 1.338 217 I HN -0.473 nan 8.210 nan 0.000 0.482 218 D N 3.090 123.457 120.400 -0.055 0.000 2.472 218 D HA 0.420 5.239 4.640 0.298 0.000 0.234 218 D C -1.087 175.181 176.300 -0.052 0.000 1.088 218 D CA 0.039 54.008 54.000 -0.051 0.000 0.882 218 D CB 1.633 42.413 40.800 -0.033 0.000 1.037 218 D HN 0.360 nan 8.370 nan 0.000 0.520 219 L N 4.187 125.371 121.223 -0.066 0.000 2.259 219 L HA 0.414 4.933 4.340 0.298 0.000 0.288 219 L C -1.212 175.608 176.870 -0.084 0.000 1.051 219 L CA -0.204 54.615 54.840 -0.035 0.000 0.824 219 L CB 0.283 42.337 42.059 -0.008 0.000 1.206 219 L HN 0.199 nan 8.230 nan 0.000 0.429 220 L N 4.103 125.226 121.223 -0.166 0.000 2.303 220 L HA 0.838 5.357 4.340 0.298 0.000 0.266 220 L C 0.065 176.634 176.870 -0.502 0.000 1.011 220 L CA -1.040 53.656 54.840 -0.241 0.000 0.818 220 L CB 1.682 43.640 42.059 -0.168 0.000 1.326 220 L HN 0.620 nan 8.230 nan 0.000 0.435 221 A N 1.666 124.259 122.820 -0.377 0.000 2.252 221 A HA 0.718 5.218 4.320 0.298 0.000 0.309 221 A C -0.672 176.805 177.584 -0.180 0.000 1.285 221 A CA -0.369 51.464 52.037 -0.341 0.000 0.900 221 A CB 0.403 19.341 19.000 -0.103 0.000 1.157 221 A HN 0.385 nan 8.150 nan 0.000 0.536 222 V N 4.152 123.969 119.914 -0.162 0.000 2.888 222 V HA 0.376 4.675 4.120 0.298 0.000 0.309 222 V C -2.593 173.442 176.094 -0.098 0.000 1.114 222 V CA -1.818 60.402 62.300 -0.133 0.000 0.940 222 V CB 2.179 33.881 31.823 -0.201 0.000 1.021 222 V HN 0.734 nan 8.190 nan 0.000 0.426 223 P HA 0.112 nan 4.420 nan 0.000 0.267 223 P C -1.846 175.352 177.300 -0.169 0.000 1.200 223 P CA -0.825 62.245 63.100 -0.050 0.000 0.772 223 P CB 0.319 31.998 31.700 -0.034 0.000 0.855 224 P HA -0.258 nan 4.420 nan 0.000 0.215 224 P C 1.049 178.002 177.300 -0.579 0.000 1.157 224 P CA 1.927 64.791 63.100 -0.393 0.000 0.868 224 P CB -0.278 31.312 31.700 -0.184 0.000 0.788 225 A N 0.342 123.032 122.820 -0.217 0.000 1.902 225 A HA -0.210 4.290 4.320 0.298 0.000 0.217 225 A C 2.418 179.906 177.584 -0.159 0.000 1.181 225 A CA 1.841 53.829 52.037 -0.082 0.000 0.623 225 A CB -1.483 17.580 19.000 0.104 0.000 0.818 225 A HN 0.248 nan 8.150 nan 0.000 0.443 226 E N -0.796 119.302 120.200 -0.170 0.000 2.110 226 E HA -0.153 4.376 4.350 0.298 0.000 0.193 226 E C 1.930 178.374 176.600 -0.260 0.000 0.988 226 E CA 1.586 57.887 56.400 -0.166 0.000 0.804 226 E CB -0.114 29.506 29.700 -0.135 0.000 0.745 226 E HN 0.566 nan 8.360 nan 0.000 0.458 227 T N 0.296 114.589 114.554 -0.434 0.000 2.708 227 T HA -0.118 4.411 4.350 0.298 0.000 0.266 227 T C 1.912 176.288 174.700 -0.540 0.000 1.037 227 T CA 1.302 63.036 62.100 -0.610 0.000 1.146 227 T CB -0.158 68.007 68.868 -1.171 0.000 0.865 227 T HN 0.030 nan 8.240 nan 0.000 0.435 228 V N 1.549 121.139 119.914 -0.541 0.000 2.407 228 V HA -0.171 4.128 4.120 0.298 0.000 0.248 228 V C 2.637 178.652 176.094 -0.131 0.000 1.055 228 V CA 1.640 63.776 62.300 -0.273 0.000 1.049 228 V CB -0.680 31.051 31.823 -0.154 0.000 0.662 228 V HN 0.347 nan 8.190 nan 0.000 0.455 229 Q N 1.067 120.792 119.800 -0.125 0.000 2.084 229 Q HA -0.099 4.420 4.340 0.298 0.000 0.202 229 Q C 2.196 178.150 176.000 -0.078 0.000 0.978 229 Q CA 2.154 57.917 55.803 -0.066 0.000 0.844 229 Q CB -0.995 27.709 28.738 -0.056 0.000 0.898 229 Q HN 0.547 nan 8.270 nan 0.000 0.426 230 G N -0.011 108.715 108.800 -0.123 0.000 2.422 230 G HA2 -0.242 3.897 3.960 0.298 0.000 0.218 230 G HA3 -0.242 3.897 3.960 0.298 0.000 0.218 230 G C 1.374 176.221 174.900 -0.089 0.000 1.146 230 G CA 0.996 46.030 45.100 -0.109 0.000 0.769 230 G HN 0.375 nan 8.290 nan 0.000 0.547 231 M N -0.432 119.107 119.600 -0.101 0.000 2.132 231 M HA 0.012 4.671 4.480 0.298 0.000 0.263 231 M C 2.596 178.881 176.300 -0.025 0.000 1.065 231 M CA 1.298 56.563 55.300 -0.059 0.000 1.122 231 M CB -0.149 32.423 32.600 -0.047 0.000 1.365 231 M HN 0.125 nan 8.290 nan 0.000 0.411 232 R N 1.130 121.619 120.500 -0.018 0.000 2.092 232 R HA -0.067 4.452 4.340 0.298 0.000 0.231 232 R C 1.396 177.694 176.300 -0.003 0.000 1.119 232 R CA 1.440 57.541 56.100 0.002 0.000 0.970 232 R CB -0.427 29.880 30.300 0.011 0.000 0.864 232 R HN 0.357 nan 8.270 nan 0.000 0.440 233 N N -0.461 118.230 118.700 -0.016 0.000 2.467 233 N HA 0.057 4.976 4.740 0.298 0.000 0.184 233 N C 0.620 176.124 175.510 -0.011 0.000 1.106 233 N CA 1.128 54.170 53.050 -0.013 0.000 0.892 233 N CB 0.438 38.912 38.487 -0.022 0.000 0.969 233 N HN 0.429 nan 8.380 nan 0.000 0.454 234 G N 0.346 109.138 108.800 -0.013 0.000 2.137 234 G HA2 -0.291 3.848 3.960 0.298 0.000 0.237 234 G HA3 -0.291 3.848 3.960 0.298 0.000 0.237 234 G C 0.831 175.729 174.900 -0.003 0.000 1.002 234 G CA 1.004 46.100 45.100 -0.006 0.000 0.702 234 G HN 0.482 nan 8.290 nan 0.000 0.515 235 T N -3.770 110.770 114.554 -0.023 0.000 3.023 235 T HA 0.624 5.153 4.350 0.298 0.000 0.253 235 T C 0.648 175.315 174.700 -0.055 0.000 1.038 235 T CA 0.928 63.012 62.100 -0.026 0.000 0.962 235 T CB 0.466 69.313 68.868 -0.034 0.000 1.018 235 T HN 0.581 nan 8.240 nan 0.000 0.521 236 M N 2.183 121.735 119.600 -0.079 0.000 2.243 236 M HA 0.470 5.129 4.480 0.298 0.000 0.324 236 M C -0.567 175.655 176.300 -0.130 0.000 1.031 236 M CA -0.859 54.368 55.300 -0.122 0.000 0.949 236 M CB 1.854 34.365 32.600 -0.149 0.000 1.615 236 M HN -0.141 nan 8.290 nan 0.000 0.430 237 D N 2.775 123.028 120.400 -0.245 0.000 2.277 237 D HA 0.326 5.145 4.640 0.298 0.000 0.209 237 D C -0.174 176.019 176.300 -0.179 0.000 0.970 237 D CA 0.600 54.391 54.000 -0.349 0.000 0.874 237 D CB 0.550 40.582 40.800 -1.281 0.000 0.982 237 D HN 0.606 nan 8.370 nan 0.000 0.504 238 A N 0.150 122.928 122.820 -0.071 0.000 2.572 238 A HA 0.631 5.130 4.320 0.298 0.000 0.295 238 A C -1.863 175.820 177.584 0.165 0.000 1.072 238 A CA -0.675 51.424 52.037 0.104 0.000 0.691 238 A CB 1.783 20.985 19.000 0.338 0.000 1.291 238 A HN 0.109 nan 8.150 nan 0.000 0.404 239 F N 1.561 121.463 119.950 -0.080 0.000 2.585 239 F HA 0.527 5.241 4.527 0.310 0.000 0.319 239 F C -0.095 175.657 175.800 -0.080 0.000 1.165 239 F CA -0.448 57.502 58.000 -0.083 0.000 0.949 239 F CB 1.746 40.668 39.000 -0.130 0.000 1.218 239 F HN 0.556 nan 8.300 nan 0.000 0.453 240 S N 5.144 120.880 115.700 0.061 0.000 2.416 240 S HA 0.448 5.097 4.470 0.298 0.000 0.287 240 S C -0.234 174.109 174.600 -0.428 0.000 1.139 240 S CA 0.139 58.271 58.200 -0.113 0.000 1.058 240 S CB 0.762 64.042 63.200 0.134 0.000 0.967 240 S HN 0.878 nan 8.310 nan 0.000 0.495 241 T N 2.948 117.152 114.554 -0.584 0.000 2.565 241 T HA 0.891 5.420 4.350 0.298 0.000 0.266 241 T C -0.237 174.374 174.700 -0.149 0.000 0.905 241 T CA 0.073 61.803 62.100 -0.617 0.000 1.122 241 T CB 1.168 69.212 68.868 -1.374 0.000 1.437 241 T HN 0.861 nan 8.240 nan 0.000 0.506 242 G N 0.376 109.189 108.800 0.022 0.000 2.576 242 G HA2 0.504 4.643 3.960 0.298 0.000 0.290 242 G HA3 0.504 4.643 3.960 0.298 0.000 0.290 242 G C -1.900 173.130 174.900 0.217 0.000 1.442 242 G CA -0.710 44.465 45.100 0.125 0.000 0.792 242 G HN 0.625 nan 8.290 nan 0.000 0.491 243 D N 1.143 121.644 120.400 0.168 0.000 2.472 243 D HA 0.166 4.985 4.640 0.298 0.000 0.237 243 D C -1.292 175.062 176.300 0.090 0.000 1.141 243 D CA -0.600 53.492 54.000 0.153 0.000 0.875 243 D CB 1.798 42.672 40.800 0.124 0.000 1.192 243 D HN 0.167 nan 8.370 nan 0.000 0.450 244 P HA 0.007 nan 4.420 nan 0.000 0.255 244 P C 0.895 178.198 177.300 0.005 0.000 1.301 244 P CA 0.099 63.194 63.100 -0.008 0.000 0.817 244 P CB -0.001 31.665 31.700 -0.058 0.000 1.259 245 W N 1.357 122.731 121.300 0.123 0.000 2.355 245 W HA -0.057 4.770 4.660 0.279 0.000 0.309 245 W C -0.534 176.066 176.519 0.135 0.000 1.206 245 W CA 1.040 58.464 57.345 0.132 0.000 1.284 245 W CB -2.271 27.251 29.460 0.102 0.000 1.145 245 W HN 0.169 nan 8.180 nan 0.000 0.502 246 P HA -0.283 nan 4.420 nan 0.000 0.216 246 P C 1.257 178.709 177.300 0.252 0.000 1.153 246 P CA 1.766 65.016 63.100 0.249 0.000 0.858 246 P CB -0.376 31.463 31.700 0.233 0.000 0.789 247 Y N 0.732 121.129 120.300 0.162 0.000 2.128 247 Y HA -0.238 4.489 4.550 0.296 0.000 0.284 247 Y C 2.364 178.332 175.900 0.114 0.000 1.154 247 Y CA 1.714 59.882 58.100 0.112 0.000 1.149 247 Y CB -0.430 38.066 38.460 0.061 0.000 0.976 247 Y HN -0.221 nan 8.280 nan 0.000 0.505 248 R N -0.044 120.601 120.500 0.241 0.000 2.073 248 R HA -0.146 4.373 4.340 0.298 0.000 0.234 248 R C 2.308 178.682 176.300 0.124 0.000 1.134 248 R CA 1.937 58.138 56.100 0.168 0.000 0.952 248 R CB -0.588 29.849 30.300 0.228 0.000 0.850 248 R HN 0.413 nan 8.270 nan 0.000 0.433 249 I N 0.450 121.139 120.570 0.199 0.000 2.208 249 I HA -0.292 4.058 4.170 0.298 0.000 0.245 249 I C 2.275 178.442 176.117 0.083 0.000 1.097 249 I CA 1.347 62.747 61.300 0.166 0.000 1.363 249 I CB -0.252 37.864 38.000 0.193 0.000 1.051 249 I HN -0.009 nan 8.210 nan 0.000 0.413 250 V N 0.523 120.460 119.914 0.039 0.000 2.346 250 V HA -0.213 4.086 4.120 0.298 0.000 0.244 250 V C 2.660 178.716 176.094 -0.063 0.000 1.037 250 V CA 2.271 64.575 62.300 0.006 0.000 1.029 250 V CB -1.088 30.739 31.823 0.007 0.000 0.663 250 V HN 0.612 nan 8.190 nan 0.000 0.454 251 T N -1.370 113.066 114.554 -0.196 0.000 2.915 251 T HA -0.159 4.370 4.350 0.298 0.000 0.269 251 T C 1.341 175.992 174.700 -0.082 0.000 1.071 251 T CA 1.473 63.440 62.100 -0.222 0.000 1.132 251 T CB -0.316 68.259 68.868 -0.488 0.000 0.878 251 T HN 0.582 nan 8.240 nan 0.000 0.479 252 E N 1.235 121.418 120.200 -0.029 0.000 2.444 252 E HA 0.169 4.698 4.350 0.298 0.000 0.191 252 E C -0.119 176.501 176.600 0.032 0.000 1.041 252 E CA -0.393 56.019 56.400 0.020 0.000 0.883 252 E CB 0.024 29.756 29.700 0.054 0.000 1.024 252 E HN 0.375 nan 8.360 nan 0.000 0.470 253 N N 0.489 119.205 118.700 0.027 0.000 2.735 253 N HA -0.230 4.690 4.740 0.298 0.000 0.248 253 N C 0.486 176.031 175.510 0.059 0.000 1.083 253 N CA 0.734 53.810 53.050 0.044 0.000 0.703 253 N CB -1.441 37.068 38.487 0.036 0.000 1.005 253 N HN 0.380 nan 8.380 nan 0.000 0.550 254 I N -1.105 119.505 120.570 0.067 0.000 3.030 254 I HA 0.092 4.442 4.170 0.298 0.000 0.270 254 I C 1.576 177.738 176.117 0.075 0.000 1.211 254 I CA 1.016 62.357 61.300 0.069 0.000 1.479 254 I CB 0.165 38.216 38.000 0.084 0.000 1.105 254 I HN 0.360 nan 8.210 nan 0.000 0.447 255 G N -0.346 108.510 108.800 0.093 0.000 2.340 255 G HA2 0.351 4.490 3.960 0.298 0.000 0.299 255 G HA3 0.351 4.490 3.960 0.298 0.000 0.299 255 G C -1.910 173.086 174.900 0.159 0.000 1.291 255 G CA -0.500 44.663 45.100 0.105 0.000 0.841 255 G HN 0.067 nan 8.290 nan 0.000 0.500 256 Y N -1.650 118.688 120.300 0.063 0.000 2.662 256 Y HA 0.877 5.608 4.550 0.302 0.000 0.335 256 Y C -0.380 175.533 175.900 0.021 0.000 1.066 256 Y CA -1.890 56.237 58.100 0.044 0.000 1.116 256 Y CB 1.570 40.060 38.460 0.050 0.000 1.308 256 Y HN 0.406 nan 8.280 nan 0.000 0.502 257 M N 2.357 122.044 119.600 0.145 0.000 2.088 257 M HA 0.403 5.062 4.480 0.298 0.000 0.346 257 M C 0.703 177.034 176.300 0.051 0.000 1.111 257 M CA -0.494 54.787 55.300 -0.032 0.000 1.017 257 M CB 0.880 33.461 32.600 -0.032 0.000 1.568 257 M HN 1.095 nan 8.290 nan 0.000 0.445 258 A N 3.225 125.955 122.820 -0.150 0.000 1.930 258 A HA 0.388 4.887 4.320 0.298 0.000 0.217 258 A C 1.025 178.551 177.584 -0.097 0.000 1.175 258 A CA 1.452 53.488 52.037 -0.002 0.000 0.627 258 A CB -0.136 18.763 19.000 -0.167 0.000 0.815 258 A HN 0.870 nan 8.150 nan 0.000 0.443 259 G N -2.230 106.390 108.800 -0.299 0.000 2.519 259 G HA2 0.483 4.622 3.960 0.298 0.000 0.292 259 G HA3 0.483 4.622 3.960 0.298 0.000 0.292 259 G C -1.156 173.509 174.900 -0.393 0.000 1.507 259 G CA -0.836 44.076 45.100 -0.313 0.000 0.806 259 G HN 0.243 nan 8.290 nan 0.000 0.523 260 L N 0.664 121.660 121.223 -0.377 0.000 2.360 260 L HA 0.405 4.924 4.340 0.298 0.000 0.271 260 L C 2.184 178.796 176.870 -0.430 0.000 1.057 260 L CA -0.397 54.187 54.840 -0.427 0.000 0.803 260 L CB 1.792 43.559 42.059 -0.486 0.000 1.207 260 L HN 0.865 nan 8.230 nan 0.000 0.445 261 T N -2.308 111.963 114.554 -0.472 0.000 2.962 261 T HA -0.133 4.396 4.350 0.298 0.000 0.270 261 T C 1.593 175.996 174.700 -0.494 0.000 1.088 261 T CA 0.866 62.575 62.100 -0.651 0.000 1.127 261 T CB -0.120 68.091 68.868 -1.095 0.000 0.883 261 T HN 0.677 nan 8.240 nan 0.000 0.493 262 A N 1.359 123.966 122.820 -0.355 0.000 2.070 262 A HA -0.078 4.421 4.320 0.298 0.000 0.220 262 A C 2.370 179.766 177.584 -0.313 0.000 1.159 262 A CA 1.331 53.174 52.037 -0.323 0.000 0.656 262 A CB -0.555 18.254 19.000 -0.318 0.000 0.800 262 A HN 0.664 nan 8.150 nan 0.000 0.453 263 Q N -0.989 118.634 119.800 -0.295 0.000 2.259 263 Q HA 0.179 4.698 4.340 0.298 0.000 0.201 263 Q C 1.887 177.773 176.000 -0.190 0.000 0.938 263 Q CA 0.697 56.364 55.803 -0.227 0.000 0.872 263 Q CB -0.068 28.527 28.738 -0.238 0.000 0.971 263 Q HN 0.694 nan 8.270 nan 0.000 0.494 264 I N -0.755 119.648 120.570 -0.278 0.000 2.226 264 I HA -0.161 4.188 4.170 0.298 0.000 0.245 264 I C 0.568 176.745 176.117 0.100 0.000 1.100 264 I CA 0.831 62.043 61.300 -0.147 0.000 1.374 264 I CB 0.176 38.065 38.000 -0.184 0.000 1.057 264 I HN 0.287 nan 8.210 nan 0.000 0.413 265 W N 2.507 123.567 121.300 -0.399 0.000 2.362 265 W HA 0.375 5.224 4.660 0.315 0.000 0.286 265 W C -3.083 173.166 176.519 -0.451 0.000 1.036 265 W CA -3.272 53.739 57.345 -0.557 0.000 1.236 265 W CB 0.297 29.229 29.460 -0.880 0.000 1.142 265 W HN -0.258 nan 8.180 nan 0.000 0.317 266 P HA -0.070 nan 4.420 nan 0.000 0.262 266 P C -0.630 176.344 177.300 -0.544 0.000 1.182 266 P CA 1.248 64.046 63.100 -0.503 0.000 0.761 266 P CB 0.027 31.424 31.700 -0.505 0.000 0.795 267 Y N 0.150 120.232 120.300 -0.363 0.000 3.825 267 Y HA -0.278 4.447 4.550 0.292 0.000 0.221 267 Y C 1.403 176.828 175.900 -0.792 0.000 1.195 267 Y CA 0.369 58.176 58.100 -0.489 0.000 1.699 267 Y CB -3.234 35.035 38.460 -0.319 0.000 1.531 267 Y HN 0.561 nan 8.280 nan 0.000 0.640 268 H N 1.118 119.597 119.070 -0.985 0.000 2.771 268 H HA 0.304 5.009 4.556 0.250 0.000 0.364 268 H C -2.486 172.222 175.328 -1.033 0.000 1.133 268 H CA -1.668 53.361 56.048 -1.700 0.000 1.423 268 H CB 0.930 29.584 29.762 -1.847 0.000 1.425 268 H HN 0.129 nan 8.280 nan 0.000 0.606 269 P HA 0.093 nan 4.420 nan 0.000 0.271 269 P C -0.011 177.410 177.300 0.202 0.000 1.218 269 P CA 0.162 63.052 63.100 -0.349 0.000 0.780 269 P CB 1.958 33.529 31.700 -0.214 0.000 0.901 270 E N 0.965 121.311 120.200 0.243 0.000 3.605 270 E HA 0.136 4.665 4.350 0.298 0.000 0.221 270 E C -0.508 176.355 176.600 0.438 0.000 1.151 270 E CA -0.355 56.316 56.400 0.451 0.000 0.821 270 E CB 0.282 30.082 29.700 0.167 0.000 3.186 270 E HN 0.326 nan 8.360 nan 0.000 0.565 271 E N -0.416 119.932 120.200 0.245 0.000 2.313 271 E HA 0.324 4.853 4.350 0.298 0.000 0.272 271 E C -1.612 175.128 176.600 0.234 0.000 1.038 271 E CA -0.005 56.571 56.400 0.293 0.000 0.863 271 E CB 0.731 30.583 29.700 0.254 0.000 1.060 271 E HN 0.164 nan 8.360 nan 0.000 0.402 272 Y N 1.138 121.568 120.300 0.216 0.000 2.576 272 Y HA 0.395 5.085 4.550 0.233 0.000 0.346 272 Y C -0.905 175.180 175.900 0.307 0.000 1.018 272 Y CA -1.148 57.097 58.100 0.242 0.000 1.050 272 Y CB 1.267 39.860 38.460 0.222 0.000 1.280 272 Y HN 0.390 nan 8.280 nan 0.000 0.474 273 L N 2.495 123.990 121.223 0.453 0.000 2.276 273 L HA 0.889 5.408 4.340 0.298 0.000 0.286 273 L C -0.716 176.422 176.870 0.447 0.000 1.061 273 L CA -0.222 54.860 54.840 0.403 0.000 0.807 273 L CB 0.283 42.532 42.059 0.316 0.000 1.177 273 L HN 0.647 nan 8.230 nan 0.000 0.429 274 A N 6.191 129.325 122.820 0.523 0.000 2.486 274 A HA 0.843 5.342 4.320 0.298 0.000 0.300 274 A C -1.160 176.623 177.584 0.333 0.000 1.048 274 A CA -0.502 51.750 52.037 0.359 0.000 0.696 274 A CB 1.028 20.122 19.000 0.157 0.000 1.278 274 A HN 0.686 nan 8.150 nan 0.000 0.405 275 I N 1.003 121.692 120.570 0.199 0.000 2.828 275 I HA 0.417 4.766 4.170 0.298 0.000 0.302 275 I C 0.210 176.364 176.117 0.063 0.000 1.101 275 I CA -0.911 60.465 61.300 0.126 0.000 1.031 275 I CB 2.223 40.277 38.000 0.091 0.000 1.231 275 I HN 0.741 nan 8.210 nan 0.000 0.427 276 R N 2.302 122.821 120.500 0.031 0.000 2.583 276 R HA 0.079 4.599 4.340 0.298 0.000 0.274 276 R C 1.064 177.333 176.300 -0.051 0.000 0.998 276 R CA 0.305 56.389 56.100 -0.027 0.000 1.081 276 R CB 0.478 30.802 30.300 0.040 0.000 0.940 276 R HN 0.841 nan 8.270 nan 0.000 0.413 277 A N 3.227 125.844 122.820 -0.339 0.000 1.933 277 A HA -0.218 4.281 4.320 0.298 0.000 0.218 277 A C 1.552 179.072 177.584 -0.106 0.000 1.175 277 A CA 1.815 53.483 52.037 -0.614 0.000 0.628 277 A CB -0.337 18.062 19.000 -1.001 0.000 0.814 277 A HN 0.907 nan 8.150 nan 0.000 0.444 278 D N -1.792 118.590 120.400 -0.030 0.000 2.178 278 D HA -0.215 4.604 4.640 0.298 0.000 0.202 278 D C 1.701 178.067 176.300 0.110 0.000 0.974 278 D CA 1.096 55.120 54.000 0.041 0.000 0.841 278 D CB -0.769 40.049 40.800 0.031 0.000 0.953 278 D HN 0.687 nan 8.370 nan 0.000 0.478 279 W N 1.145 122.448 121.300 0.005 0.000 2.407 279 W HA -0.054 4.789 4.660 0.306 0.000 0.305 279 W C 2.205 178.766 176.519 0.070 0.000 1.196 279 W CA 1.383 58.749 57.345 0.035 0.000 1.311 279 W CB -0.104 29.379 29.460 0.039 0.000 1.135 279 W HN -0.171 nan 8.180 nan 0.000 0.514 280 V N 0.946 121.153 119.914 0.488 0.000 2.343 280 V HA -0.311 3.988 4.120 0.298 0.000 0.247 280 V C 1.892 178.114 176.094 0.213 0.000 1.051 280 V CA 2.329 64.888 62.300 0.432 0.000 1.036 280 V CB -0.934 31.246 31.823 0.595 0.000 0.654 280 V HN 0.081 nan 8.190 nan 0.000 0.451 281 D N -0.158 120.370 120.400 0.214 0.000 2.178 281 D HA -0.177 4.642 4.640 0.298 0.000 0.201 281 D C 2.153 178.458 176.300 0.009 0.000 0.980 281 D CA 1.327 55.404 54.000 0.129 0.000 0.842 281 D CB -0.142 40.736 40.800 0.130 0.000 0.948 281 D HN 0.442 nan 8.370 nan 0.000 0.472 282 K N 0.061 120.419 120.400 -0.070 0.000 2.167 282 K HA 0.004 4.503 4.320 0.298 0.000 0.203 282 K C 0.077 176.529 176.600 -0.247 0.000 1.052 282 K CA 0.637 56.829 56.287 -0.157 0.000 0.956 282 K CB 0.382 32.757 32.500 -0.207 0.000 0.735 282 K HN -0.050 nan 8.250 nan 0.000 0.451 283 N N 1.600 120.080 118.700 -0.366 0.000 2.818 283 N HA 0.118 5.037 4.740 0.298 0.000 0.301 283 N C -2.363 173.042 175.510 -0.175 0.000 1.821 283 N CA -1.137 51.661 53.050 -0.420 0.000 0.930 283 N CB 1.608 39.486 38.487 -1.016 0.000 1.263 283 N HN 0.176 nan 8.380 nan 0.000 0.487 284 P HA -0.141 nan 4.420 nan 0.000 0.216 284 P C 1.102 178.420 177.300 0.030 0.000 1.153 284 P CA 1.204 64.313 63.100 0.015 0.000 0.848 284 P CB 0.669 32.374 31.700 0.008 0.000 0.787 285 K N 0.002 120.405 120.400 0.004 0.000 2.057 285 K HA -0.022 4.477 4.320 0.298 0.000 0.206 285 K C 2.411 179.046 176.600 0.059 0.000 1.050 285 K CA 1.395 57.696 56.287 0.024 0.000 0.935 285 K CB -0.588 31.918 32.500 0.011 0.000 0.715 285 K HN 0.020 nan 8.250 nan 0.000 0.439 286 A N 1.028 123.883 122.820 0.058 0.000 1.933 286 A HA -0.141 4.358 4.320 0.298 0.000 0.218 286 A C 2.182 179.924 177.584 0.264 0.000 1.175 286 A CA 1.885 54.014 52.037 0.154 0.000 0.628 286 A CB -0.857 18.229 19.000 0.144 0.000 0.814 286 A HN 0.235 nan 8.150 nan 0.000 0.444 287 T N 0.076 114.802 114.554 0.287 0.000 2.708 287 T HA -0.129 4.400 4.350 0.298 0.000 0.266 287 T C 1.911 176.719 174.700 0.180 0.000 1.037 287 T CA 1.730 64.025 62.100 0.327 0.000 1.146 287 T CB -0.189 68.871 68.868 0.320 0.000 0.865 287 T HN 0.547 nan 8.240 nan 0.000 0.435 288 K N 1.033 121.498 120.400 0.109 0.000 2.148 288 K HA 0.084 4.584 4.320 0.298 0.000 0.204 288 K C 2.632 179.222 176.600 -0.018 0.000 1.050 288 K CA 0.990 57.296 56.287 0.032 0.000 0.942 288 K CB -0.220 32.281 32.500 0.002 0.000 0.724 288 K HN 0.274 nan 8.250 nan 0.000 0.446 289 A N 1.476 124.318 122.820 0.037 0.000 1.902 289 A HA -0.123 4.376 4.320 0.298 0.000 0.217 289 A C 2.099 179.739 177.584 0.094 0.000 1.181 289 A CA 1.170 53.229 52.037 0.037 0.000 0.623 289 A CB -0.566 18.528 19.000 0.157 0.000 0.818 289 A HN 0.145 nan 8.150 nan 0.000 0.443 290 L N -0.809 120.512 121.223 0.163 0.000 2.046 290 L HA -0.173 4.346 4.340 0.298 0.000 0.208 290 L C 2.577 179.607 176.870 0.266 0.000 1.077 290 L CA 1.013 56.008 54.840 0.258 0.000 0.747 290 L CB -0.509 41.633 42.059 0.138 0.000 0.896 290 L HN 0.371 nan 8.230 nan 0.000 0.432 291 L N -0.331 120.967 121.223 0.126 0.000 2.046 291 L HA -0.240 4.279 4.340 0.298 0.000 0.208 291 L C 2.650 179.491 176.870 -0.048 0.000 1.077 291 L CA 1.472 56.351 54.840 0.065 0.000 0.747 291 L CB -0.379 41.686 42.059 0.011 0.000 0.896 291 L HN 0.207 nan 8.230 nan 0.000 0.432 292 K N -0.337 119.944 120.400 -0.198 0.000 2.057 292 K HA -0.119 4.380 4.320 0.298 0.000 0.207 292 K C 2.128 178.609 176.600 -0.199 0.000 1.049 292 K CA 1.285 57.341 56.287 -0.385 0.000 0.931 292 K CB -0.541 31.279 32.500 -1.133 0.000 0.714 292 K HN 0.398 nan 8.250 nan 0.000 0.440 293 G N 1.820 110.605 108.800 -0.024 0.000 2.418 293 G HA2 -0.215 3.924 3.960 0.298 0.000 0.217 293 G HA3 -0.215 3.924 3.960 0.298 0.000 0.217 293 G C 1.459 176.255 174.900 -0.174 0.000 1.158 293 G CA 0.522 45.684 45.100 0.104 0.000 0.771 293 G HN 0.049 nan 8.290 nan 0.000 0.545 294 I N 0.881 121.408 120.570 -0.072 0.000 2.179 294 I HA -0.137 4.212 4.170 0.298 0.000 0.242 294 I C 2.914 178.960 176.117 -0.119 0.000 1.088 294 I CA 1.195 62.450 61.300 -0.075 0.000 1.357 294 I CB -0.937 37.140 38.000 0.128 0.000 1.051 294 I HN 0.253 nan 8.210 nan 0.000 0.409 295 M N -0.059 119.480 119.600 -0.101 0.000 2.080 295 M HA -0.229 4.430 4.480 0.298 0.000 0.260 295 M C 2.146 178.058 176.300 -0.647 0.000 1.068 295 M CA 1.788 56.947 55.300 -0.235 0.000 1.109 295 M CB -0.521 31.972 32.600 -0.179 0.000 1.342 295 M HN 0.201 nan 8.290 nan 0.000 0.405 296 E N 0.272 120.137 120.200 -0.558 0.000 2.110 296 E HA -0.159 4.370 4.350 0.298 0.000 0.193 296 E C 2.119 178.035 176.600 -1.141 0.000 0.988 296 E CA 1.213 57.128 56.400 -0.809 0.000 0.804 296 E CB -0.127 29.210 29.700 -0.604 0.000 0.745 296 E HN 0.517 nan 8.360 nan 0.000 0.458 297 A N 1.237 123.438 122.820 -1.031 0.000 1.902 297 A HA -0.249 4.250 4.320 0.298 0.000 0.217 297 A C 2.037 179.423 177.584 -0.329 0.000 1.181 297 A CA 1.366 52.969 52.037 -0.724 0.000 0.623 297 A CB -0.406 18.347 19.000 -0.411 0.000 0.818 297 A HN 0.182 nan 8.150 nan 0.000 0.443 298 Q N -0.708 118.935 119.800 -0.261 0.000 2.079 298 Q HA -0.222 4.297 4.340 0.298 0.000 0.200 298 Q C 2.310 178.251 176.000 -0.098 0.000 0.974 298 Q CA 1.696 57.481 55.803 -0.030 0.000 0.840 298 Q CB -0.211 28.670 28.738 0.238 0.000 0.898 298 Q HN 0.775 nan 8.270 nan 0.000 0.430 299 Q N -0.556 118.938 119.800 -0.510 0.000 2.084 299 Q HA -0.208 4.311 4.340 0.298 0.000 0.202 299 Q C 1.664 177.527 176.000 -0.228 0.000 0.978 299 Q CA 1.399 56.827 55.803 -0.625 0.000 0.844 299 Q CB -0.226 27.892 28.738 -1.033 0.000 0.898 299 Q HN 0.440 nan 8.270 nan 0.000 0.426 300 W N 1.031 122.099 121.300 -0.386 0.000 2.381 300 W HA -0.116 4.720 4.660 0.293 0.000 0.301 300 W C 1.636 178.085 176.519 -0.117 0.000 1.205 300 W CA 1.200 58.420 57.345 -0.208 0.000 1.285 300 W CB -0.096 29.263 29.460 -0.168 0.000 1.133 300 W HN 0.026 nan 8.180 nan 0.000 0.521 301 I N 0.272 120.871 120.570 0.048 0.000 2.286 301 I HA -0.282 4.067 4.170 0.298 0.000 0.248 301 I C 1.571 177.700 176.117 0.021 0.000 1.115 301 I CA 1.566 62.834 61.300 -0.053 0.000 1.392 301 I CB -0.532 37.353 38.000 -0.192 0.000 1.065 301 I HN -0.165 nan 8.210 nan 0.000 0.418 302 D N 0.341 120.808 120.400 0.111 0.000 2.348 302 D HA -0.086 4.733 4.640 0.298 0.000 0.216 302 D C 0.651 177.045 176.300 0.156 0.000 0.970 302 D CA 0.670 54.824 54.000 0.257 0.000 0.889 302 D CB -0.310 40.679 40.800 0.316 0.000 0.912 302 D HN 0.176 nan 8.370 nan 0.000 0.524 303 D N 0.022 120.390 120.400 -0.054 0.000 2.336 303 D HA 0.039 4.859 4.640 0.298 0.000 0.249 303 D C -1.699 174.502 176.300 -0.165 0.000 1.213 303 D CA -2.020 51.892 54.000 -0.147 0.000 0.870 303 D CB 1.748 42.395 40.800 -0.255 0.000 1.076 303 D HN -0.089 nan 8.370 nan 0.000 0.483 304 P HA -0.189 nan 4.420 nan 0.000 0.217 304 P C 1.187 178.400 177.300 -0.145 0.000 1.148 304 P CA 1.156 64.188 63.100 -0.113 0.000 0.834 304 P CB 0.317 31.875 31.700 -0.237 0.000 0.783 305 K N -0.883 119.402 120.400 -0.192 0.000 2.211 305 K HA -0.067 4.432 4.320 0.298 0.000 0.204 305 K C 1.278 177.714 176.600 -0.273 0.000 1.047 305 K CA 1.068 57.239 56.287 -0.194 0.000 0.935 305 K CB -0.748 31.647 32.500 -0.176 0.000 0.728 305 K HN 0.271 nan 8.250 nan 0.000 0.452 306 N N 0.394 118.826 118.700 -0.446 0.000 2.353 306 N HA 0.020 4.939 4.740 0.298 0.000 0.185 306 N C 1.479 176.676 175.510 -0.522 0.000 1.098 306 N CA 0.155 52.774 53.050 -0.719 0.000 0.872 306 N CB 0.175 37.660 38.487 -1.670 0.000 0.970 306 N HN 0.186 nan 8.380 nan 0.000 0.467 307 R N 0.789 121.101 120.500 -0.313 0.000 2.120 307 R HA -0.043 4.476 4.340 0.298 0.000 0.234 307 R C -0.673 175.469 176.300 -0.264 0.000 1.123 307 R CA 0.980 56.931 56.100 -0.247 0.000 0.975 307 R CB -0.961 29.317 30.300 -0.036 0.000 0.866 307 R HN 0.201 nan 8.270 nan 0.000 0.446 308 P HA -0.172 nan 4.420 nan 0.000 0.216 308 P C 0.987 178.190 177.300 -0.161 0.000 1.153 308 P CA 1.170 64.177 63.100 -0.155 0.000 0.848 308 P CB 0.044 31.680 31.700 -0.105 0.000 0.787 309 E N -0.390 119.731 120.200 -0.132 0.000 2.106 309 E HA -0.128 4.401 4.350 0.298 0.000 0.192 309 E C 1.787 178.339 176.600 -0.081 0.000 0.984 309 E CA 0.911 57.280 56.400 -0.052 0.000 0.806 309 E CB -0.342 29.415 29.700 0.095 0.000 0.750 309 E HN -0.088 nan 8.360 nan 0.000 0.458 310 V N 0.569 120.393 119.914 -0.151 0.000 2.287 310 V HA -0.274 4.026 4.120 0.298 0.000 0.248 310 V C 2.425 178.270 176.094 -0.415 0.000 1.053 310 V CA 1.584 63.742 62.300 -0.237 0.000 1.027 310 V CB -0.401 31.196 31.823 -0.376 0.000 0.646 310 V HN 0.223 nan 8.190 nan 0.000 0.447 311 V N -0.553 119.055 119.914 -0.511 0.000 2.287 311 V HA -0.332 3.967 4.120 0.298 0.000 0.248 311 V C 2.475 178.403 176.094 -0.275 0.000 1.053 311 V CA 2.342 64.366 62.300 -0.459 0.000 1.027 311 V CB -0.682 30.918 31.823 -0.372 0.000 0.646 311 V HN 0.538 nan 8.190 nan 0.000 0.447 312 Q N -0.064 119.614 119.800 -0.204 0.000 2.096 312 Q HA -0.161 4.358 4.340 0.298 0.000 0.204 312 Q C 1.952 177.867 176.000 -0.142 0.000 0.982 312 Q CA 2.025 57.746 55.803 -0.137 0.000 0.850 312 Q CB -0.373 28.307 28.738 -0.096 0.000 0.901 312 Q HN 0.667 nan 8.270 nan 0.000 0.422 313 I N -0.397 120.069 120.570 -0.173 0.000 2.163 313 I HA -0.227 4.122 4.170 0.298 0.000 0.240 313 I C 2.134 178.079 176.117 -0.286 0.000 1.081 313 I CA 1.271 62.459 61.300 -0.185 0.000 1.353 313 I CB -0.493 37.382 38.000 -0.208 0.000 1.054 313 I HN 0.217 nan 8.210 nan 0.000 0.407 314 V N -2.696 116.935 119.914 -0.471 0.000 2.626 314 V HA -0.134 4.165 4.120 0.298 0.000 0.252 314 V C 2.109 177.773 176.094 -0.718 0.000 1.067 314 V CA 1.828 63.633 62.300 -0.825 0.000 1.081 314 V CB -0.635 30.529 31.823 -1.098 0.000 0.686 314 V HN 0.277 nan 8.190 nan 0.000 0.468 315 S N 0.863 116.365 115.700 -0.331 0.000 2.522 315 S HA 0.263 4.912 4.470 0.298 0.000 0.227 315 S C 1.398 175.998 174.600 -0.001 0.000 0.986 315 S CA 0.464 58.612 58.200 -0.087 0.000 0.929 315 S CB -0.467 62.702 63.200 -0.052 0.000 0.769 315 S HN 0.922 nan 8.310 nan 0.000 0.529 316 G N 1.128 109.921 108.800 -0.012 0.000 2.630 316 G HA2 0.051 4.190 3.960 0.298 0.000 0.236 316 G HA3 0.051 4.190 3.960 0.298 0.000 0.236 316 G C 0.637 175.576 174.900 0.065 0.000 1.248 316 G CA -0.432 44.691 45.100 0.038 0.000 0.844 316 G HN 0.302 nan 8.290 nan 0.000 0.588 317 R N 0.675 121.192 120.500 0.029 0.000 2.139 317 R HA -0.128 4.391 4.340 0.298 0.000 0.243 317 R C 1.345 177.638 176.300 -0.012 0.000 1.145 317 R CA 1.611 57.722 56.100 0.017 0.000 0.976 317 R CB -0.065 30.234 30.300 -0.002 0.000 0.866 317 R HN 0.547 nan 8.270 nan 0.000 0.449 318 N N -0.746 117.905 118.700 -0.081 0.000 2.398 318 N HA -0.009 4.910 4.740 0.298 0.000 0.188 318 N C -0.205 175.036 175.510 -0.450 0.000 1.122 318 N CA 0.623 53.522 53.050 -0.251 0.000 0.866 318 N CB 0.312 38.594 38.487 -0.342 0.000 0.970 318 N HN 0.314 nan 8.380 nan 0.000 0.462 319 Y N -1.446 118.907 120.300 0.088 0.000 2.420 319 Y HA 0.279 5.008 4.550 0.299 0.000 0.099 319 Y C 1.571 177.695 175.900 0.374 0.000 1.023 319 Y CA -0.711 57.501 58.100 0.187 0.000 1.758 319 Y CB -0.111 38.301 38.460 -0.080 0.000 1.102 319 Y HN -0.233 nan 8.280 nan 0.000 0.246 320 F N 0.723 120.846 119.950 0.287 0.000 2.171 320 F HA -0.167 4.541 4.527 0.301 0.000 0.300 320 F C 0.847 176.697 175.800 0.083 0.000 1.090 320 F CA 1.464 59.563 58.000 0.165 0.000 1.293 320 F CB -0.162 38.901 39.000 0.104 0.000 1.013 320 F HN 0.433 nan 8.300 nan 0.000 0.486 321 N N 0.681 119.535 118.700 0.257 0.000 2.726 321 N HA -0.180 4.740 4.740 0.298 0.000 0.253 321 N C -1.105 174.466 175.510 0.102 0.000 1.059 321 N CA 0.025 53.154 53.050 0.131 0.000 0.701 321 N CB -0.736 37.808 38.487 0.096 0.000 0.899 321 N HN 0.165 nan 8.380 nan 0.000 0.548 322 V N -2.495 117.482 119.914 0.106 0.000 3.159 322 V HA 0.802 5.101 4.120 0.298 0.000 0.308 322 V C -2.658 173.459 176.094 0.039 0.000 1.190 322 V CA -1.912 60.425 62.300 0.062 0.000 1.037 322 V CB 1.867 33.725 31.823 0.058 0.000 1.060 322 V HN -0.077 nan 8.190 nan 0.000 0.437 323 P HA 0.216 nan 4.420 nan 0.000 0.271 323 P C 1.177 178.465 177.300 -0.020 0.000 1.220 323 P CA 0.531 63.633 63.100 0.003 0.000 0.768 323 P CB 0.835 32.542 31.700 0.012 0.000 0.848 324 T N -0.996 113.537 114.554 -0.034 0.000 2.849 324 T HA -0.183 4.346 4.350 0.298 0.000 0.270 324 T C 1.541 176.181 174.700 -0.101 0.000 1.066 324 T CA 1.869 63.932 62.100 -0.062 0.000 1.130 324 T CB -1.416 67.410 68.868 -0.069 0.000 0.864 324 T HN 0.255 nan 8.240 nan 0.000 0.481 325 T N 3.154 117.647 114.554 -0.102 0.000 2.737 325 T HA -0.051 4.478 4.350 0.298 0.000 0.269 325 T C 1.813 176.254 174.700 -0.431 0.000 1.040 325 T CA 1.609 63.606 62.100 -0.170 0.000 1.142 325 T CB -0.669 68.158 68.868 -0.068 0.000 0.861 325 T HN 0.817 nan 8.240 nan 0.000 0.456 326 I N -1.774 118.579 120.570 -0.362 0.000 3.176 326 I HA 0.150 4.499 4.170 0.298 0.000 0.275 326 I C 1.594 177.466 176.117 -0.408 0.000 1.298 326 I CA 1.231 62.189 61.300 -0.569 0.000 1.445 326 I CB -0.268 37.685 38.000 -0.077 0.000 1.075 326 I HN 0.175 nan 8.210 nan 0.000 0.482 327 L N 0.060 121.156 121.223 -0.211 0.000 2.749 327 L HA 0.221 4.740 4.340 0.298 0.000 0.242 327 L C 2.228 179.126 176.870 0.046 0.000 1.103 327 L CA 0.177 55.023 54.840 0.010 0.000 0.906 327 L CB 0.073 42.231 42.059 0.164 0.000 1.228 327 L HN 0.099 nan 8.230 nan 0.000 0.517 328 E N 0.204 120.347 120.200 -0.095 0.000 2.038 328 E HA -0.205 4.324 4.350 0.298 0.000 0.195 328 E C 2.139 178.722 176.600 -0.029 0.000 1.000 328 E CA 1.820 58.189 56.400 -0.051 0.000 0.803 328 E CB 0.012 29.656 29.700 -0.093 0.000 0.750 328 E HN 0.310 nan 8.360 nan 0.000 0.448 329 S N 0.750 116.374 115.700 -0.126 0.000 2.353 329 S HA -0.107 4.542 4.470 0.298 0.000 0.222 329 S C -0.844 173.637 174.600 -0.199 0.000 1.035 329 S CA 1.443 59.576 58.200 -0.110 0.000 1.025 329 S CB -1.079 62.083 63.200 -0.063 0.000 0.902 329 S HN 0.154 nan 8.310 nan 0.000 0.440 330 P HA -0.039 nan 4.420 nan 0.000 0.218 330 P C 0.803 177.910 177.300 -0.321 0.000 1.148 330 P CA 0.896 63.678 63.100 -0.530 0.000 0.822 330 P CB -0.102 31.387 31.700 -0.352 0.000 0.784 331 F N -0.403 119.468 119.950 -0.131 0.000 2.771 331 F HA 0.016 4.726 4.527 0.305 0.000 0.299 331 F C 1.611 177.395 175.800 -0.026 0.000 1.177 331 F CA 1.173 59.138 58.000 -0.057 0.000 1.450 331 F CB -0.268 38.721 39.000 -0.018 0.000 1.114 331 F HN -0.131 nan 8.300 nan 0.000 0.587 332 K N -0.921 119.521 120.400 0.070 0.000 2.402 332 K HA 0.292 4.791 4.320 0.298 0.000 0.204 332 K C 1.169 177.809 176.600 0.067 0.000 1.056 332 K CA 0.477 56.852 56.287 0.146 0.000 1.069 332 K CB 0.793 33.355 32.500 0.104 0.000 0.888 332 K HN 0.102 nan 8.250 nan 0.000 0.546 333 G N 2.450 111.191 108.800 -0.098 0.000 2.198 333 G HA2 -0.287 3.852 3.960 0.298 0.000 0.257 333 G HA3 -0.287 3.852 3.960 0.298 0.000 0.257 333 G C -0.455 174.432 174.900 -0.021 0.000 1.042 333 G CA 0.038 45.109 45.100 -0.048 0.000 0.791 333 G HN 0.335 nan 8.290 nan 0.000 0.502 334 Q N -0.690 118.984 119.800 -0.210 0.000 2.325 334 Q HA 0.660 5.179 4.340 0.298 0.000 0.262 334 Q C -1.061 174.755 176.000 -0.306 0.000 0.968 334 Q CA -0.522 55.208 55.803 -0.121 0.000 0.877 334 Q CB 1.411 30.120 28.738 -0.048 0.000 1.253 334 Q HN 0.436 nan 8.270 nan 0.000 0.448 335 Y N 0.144 120.474 120.300 0.050 0.000 2.421 335 Y HA 0.276 5.004 4.550 0.296 0.000 0.339 335 Y C -0.069 175.860 175.900 0.048 0.000 0.996 335 Y CA -0.848 57.285 58.100 0.056 0.000 1.046 335 Y CB 2.367 40.838 38.460 0.019 0.000 1.226 335 Y HN 0.388 nan 8.280 nan 0.000 0.445 336 T N 4.882 119.554 114.554 0.196 0.000 2.743 336 T HA 0.177 4.706 4.350 0.298 0.000 0.293 336 T C 0.934 175.711 174.700 0.129 0.000 0.945 336 T CA -0.489 61.683 62.100 0.120 0.000 1.030 336 T CB 0.548 69.455 68.868 0.065 0.000 0.912 336 T HN 0.570 nan 8.240 nan 0.000 0.483 337 M N 1.956 121.620 119.600 0.108 0.000 2.466 337 M HA 0.229 4.888 4.480 0.298 0.000 0.265 337 M C 1.505 177.888 176.300 0.138 0.000 1.122 337 M CA 0.578 55.943 55.300 0.108 0.000 1.157 337 M CB -1.377 31.267 32.600 0.073 0.000 1.352 337 M HN 0.905 nan 8.290 nan 0.000 0.464 338 G N 1.251 110.100 108.800 0.082 0.000 2.741 338 G HA2 -0.229 3.910 3.960 0.298 0.000 0.222 338 G HA3 -0.229 3.910 3.960 0.298 0.000 0.222 338 G C -0.021 174.824 174.900 -0.091 0.000 1.364 338 G CA 0.015 45.142 45.100 0.044 0.000 0.866 338 G HN 0.467 nan 8.290 nan 0.000 0.555 339 D N -1.218 119.026 120.400 -0.260 0.000 2.751 339 D HA 0.180 4.999 4.640 0.298 0.000 0.233 339 D C 1.873 178.045 176.300 -0.214 0.000 1.149 339 D CA 3.310 57.037 54.000 -0.455 0.000 0.682 339 D CB -1.232 38.952 40.800 -1.028 0.000 1.068 339 D HN 2.616 nan 8.370 nan 0.000 0.429 340 G N -1.189 107.542 108.800 -0.114 0.000 2.175 340 G HA2 -0.352 3.787 3.960 0.298 0.000 0.265 340 G HA3 -0.352 3.787 3.960 0.298 0.000 0.265 340 G C 0.150 175.028 174.900 -0.038 0.000 0.979 340 G CA 0.772 45.835 45.100 -0.062 0.000 0.663 340 G HN 0.549 nan 8.290 nan 0.000 0.533 341 Q N 0.609 120.388 119.800 -0.036 0.000 2.227 341 Q HA 0.489 5.008 4.340 0.298 0.000 0.245 341 Q C -1.824 174.183 176.000 0.011 0.000 0.926 341 Q CA -1.773 54.027 55.803 -0.006 0.000 0.895 341 Q CB 0.899 29.641 28.738 0.006 0.000 1.230 341 Q HN 0.395 nan 8.270 nan 0.000 0.450 342 P HA 0.138 nan 4.420 nan 0.000 0.269 342 P C -0.905 176.418 177.300 0.038 0.000 1.209 342 P CA -0.119 62.996 63.100 0.026 0.000 0.776 342 P CB 0.588 32.303 31.700 0.024 0.000 0.876 343 A N 3.253 126.101 122.820 0.046 0.000 2.366 343 A HA 0.421 4.920 4.320 0.298 0.000 0.249 343 A C 0.386 178.014 177.584 0.074 0.000 1.084 343 A CA -0.544 51.534 52.037 0.068 0.000 0.794 343 A CB -0.111 18.929 19.000 0.068 0.000 1.034 343 A HN 0.551 nan 8.150 nan 0.000 0.491 344 I N 0.833 121.469 120.570 0.109 0.000 2.377 344 I HA 0.300 4.649 4.170 0.298 0.000 0.293 344 I C -0.688 175.505 176.117 0.126 0.000 0.987 344 I CA -0.107 61.262 61.300 0.115 0.000 1.185 344 I CB 1.694 39.778 38.000 0.139 0.000 1.341 344 I HN 0.609 nan 8.210 nan 0.000 0.455 345 D N 5.389 125.847 120.400 0.097 0.000 2.429 345 D HA 0.238 5.057 4.640 0.298 0.000 0.255 345 D C -1.555 174.801 176.300 0.094 0.000 1.257 345 D CA -0.171 53.881 54.000 0.087 0.000 0.890 345 D CB 0.580 41.421 40.800 0.068 0.000 1.267 345 D HN 0.377 nan 8.370 nan 0.000 0.521 346 D N 2.358 122.826 120.400 0.113 0.000 2.764 346 D HA 0.055 4.874 4.640 0.298 0.000 0.227 346 D C 0.318 176.712 176.300 0.158 0.000 1.347 346 D CA -0.611 53.466 54.000 0.128 0.000 0.953 346 D CB 0.520 41.375 40.800 0.091 0.000 1.476 346 D HN 0.108 nan 8.370 nan 0.000 0.585 347 F N 2.945 122.925 119.950 0.050 0.000 2.154 347 F HA -0.187 4.525 4.527 0.308 0.000 0.301 347 F C 1.902 177.742 175.800 0.067 0.000 1.087 347 F CA 1.614 59.645 58.000 0.053 0.000 1.274 347 F CB 0.376 39.403 39.000 0.045 0.000 1.009 347 F HN 0.408 nan 8.300 nan 0.000 0.485 348 Q N 0.268 120.195 119.800 0.212 0.000 2.437 348 Q HA -0.122 4.397 4.340 0.298 0.000 0.210 348 Q C 1.618 177.647 176.000 0.048 0.000 0.972 348 Q CA 1.108 57.016 55.803 0.174 0.000 0.903 348 Q CB -0.259 28.626 28.738 0.246 0.000 0.967 348 Q HN 0.500 nan 8.270 nan 0.000 0.486 349 K N -0.235 120.157 120.400 -0.013 0.000 2.358 349 K HA 0.164 4.663 4.320 0.298 0.000 0.197 349 K C 0.849 177.415 176.600 -0.056 0.000 1.025 349 K CA 0.063 56.305 56.287 -0.075 0.000 1.104 349 K CB 0.821 33.296 32.500 -0.042 0.000 0.855 349 K HN 0.055 nan 8.250 nan 0.000 0.531 350 G N 2.282 111.027 108.800 -0.093 0.000 2.568 350 G HA2 0.245 4.384 3.960 0.298 0.000 0.293 350 G HA3 0.245 4.384 3.960 0.298 0.000 0.293 350 G C -2.703 172.040 174.900 -0.262 0.000 1.347 350 G CA -1.296 43.741 45.100 -0.105 0.000 1.039 350 G HN -0.147 nan 8.290 nan 0.000 0.523 351 P HA 0.239 nan 4.420 nan 0.000 0.271 351 P C -0.861 176.165 177.300 -0.456 0.000 1.216 351 P CA 0.228 63.063 63.100 -0.441 0.000 0.771 351 P CB 1.150 32.552 31.700 -0.497 0.000 0.864 352 L N 3.515 124.441 121.223 -0.495 0.000 2.386 352 L HA 0.367 4.886 4.340 0.298 0.000 0.271 352 L C 0.504 177.145 176.870 -0.383 0.000 0.993 352 L CA -0.678 53.998 54.840 -0.272 0.000 0.819 352 L CB 1.919 43.897 42.059 -0.136 0.000 1.294 352 L HN 0.339 nan 8.230 nan 0.000 0.414 353 Y N -0.203 120.140 120.300 0.071 0.000 2.430 353 Y HA 0.077 4.811 4.550 0.307 0.000 0.254 353 Y C 1.343 177.388 175.900 0.242 0.000 1.088 353 Y CA -0.095 58.079 58.100 0.124 0.000 1.267 353 Y CB 0.659 39.205 38.460 0.143 0.000 1.204 353 Y HN 0.631 nan 8.280 nan 0.000 0.515 354 W N 0.589 121.967 121.300 0.129 0.000 3.875 354 W HA 0.283 5.118 4.660 0.292 0.000 0.221 354 W C -0.584 175.957 176.519 0.037 0.000 0.947 354 W CA 0.194 57.585 57.345 0.077 0.000 2.039 354 W CB 0.718 30.204 29.460 0.045 0.000 0.954 354 W HN -0.354 nan 8.180 nan 0.000 0.792 355 K N 1.740 122.130 120.400 -0.016 0.000 2.378 355 K HA 0.221 4.720 4.320 0.298 0.000 0.252 355 K C -1.072 175.441 176.600 -0.146 0.000 0.931 355 K CA -0.520 55.657 56.287 -0.184 0.000 0.794 355 K CB 2.394 34.818 32.500 -0.128 0.000 1.181 355 K HN -0.069 nan 8.250 nan 0.000 0.425 356 D N -0.548 119.682 120.400 -0.283 0.000 2.689 356 D HA 0.249 5.068 4.640 0.298 0.000 0.255 356 D C 0.997 176.871 176.300 -0.710 0.000 1.113 356 D CA -0.828 52.860 54.000 -0.520 0.000 1.115 356 D CB 0.195 40.629 40.800 -0.609 0.000 1.334 356 D HN 0.404 nan 8.370 nan 0.000 0.621 357 G N -0.986 106.936 108.800 -1.464 0.000 2.559 357 G HA2 -0.027 4.112 3.960 0.298 0.000 0.216 357 G HA3 -0.027 4.112 3.960 0.298 0.000 0.216 357 G C 1.110 175.742 174.900 -0.447 0.000 1.126 357 G CA 0.472 45.078 45.100 -0.823 0.000 0.778 357 G HN 0.460 nan 8.290 nan 0.000 0.543 358 I N -1.079 119.210 120.570 -0.468 0.000 3.194 358 I HA 0.355 4.704 4.170 0.298 0.000 0.271 358 I C 1.507 177.525 176.117 -0.165 0.000 1.150 358 I CA 0.749 61.926 61.300 -0.205 0.000 1.440 358 I CB 0.644 38.570 38.000 -0.122 0.000 1.276 358 I HN 0.228 nan 8.210 nan 0.000 0.457 359 G N -0.011 108.680 108.800 -0.183 0.000 2.604 359 G HA2 0.101 4.240 3.960 0.298 0.000 0.242 359 G HA3 0.101 4.240 3.960 0.298 0.000 0.242 359 G C -1.530 173.277 174.900 -0.156 0.000 1.208 359 G CA -0.479 44.554 45.100 -0.111 0.000 0.912 359 G HN -0.000 nan 8.290 nan 0.000 0.502 360 N N 0.202 118.820 118.700 -0.137 0.000 2.514 360 N HA 0.235 5.154 4.740 0.298 0.000 0.277 360 N C 1.314 176.705 175.510 -0.198 0.000 1.126 360 N CA -0.165 52.698 53.050 -0.311 0.000 0.978 360 N CB 1.907 40.130 38.487 -0.441 0.000 1.106 360 N HN 0.100 nan 8.380 nan 0.000 0.461 361 V N 2.868 122.636 119.914 -0.243 0.000 2.346 361 V HA -0.140 4.159 4.120 0.298 0.000 0.244 361 V C 2.386 178.398 176.094 -0.136 0.000 1.037 361 V CA 1.456 63.670 62.300 -0.144 0.000 1.029 361 V CB -0.692 31.069 31.823 -0.105 0.000 0.663 361 V HN 0.753 nan 8.190 nan 0.000 0.454 362 S N -1.266 114.385 115.700 -0.082 0.000 2.370 362 S HA -0.191 4.458 4.470 0.298 0.000 0.226 362 S C 0.930 175.338 174.600 -0.320 0.000 1.033 362 S CA 0.691 58.940 58.200 0.082 0.000 1.011 362 S CB -0.427 63.138 63.200 0.609 0.000 0.852 362 S HN 0.554 nan 8.310 nan 0.000 0.457 363 Y N 4.796 124.472 120.300 -1.039 0.000 2.721 363 Y HA 0.215 4.947 4.550 0.304 0.000 0.329 363 Y C -2.411 172.975 175.900 -0.857 0.000 1.211 363 Y CA -2.361 54.708 58.100 -1.718 0.000 1.512 363 Y CB 0.524 37.923 38.460 -1.768 0.000 1.249 363 Y HN 0.183 nan 8.280 nan 0.000 0.549 364 P HA 0.079 nan 4.420 nan 0.000 0.262 364 P C -1.499 175.403 177.300 -0.663 0.000 1.620 364 P CA 0.004 62.816 63.100 -0.480 0.000 1.089 364 P CB -0.392 31.258 31.700 -0.084 0.000 1.601 365 Y N 1.991 122.082 120.300 -0.348 0.000 2.544 365 Y HA 0.024 4.748 4.550 0.290 0.000 0.330 365 Y C 2.101 177.957 175.900 -0.073 0.000 1.136 365 Y CA 0.320 58.279 58.100 -0.235 0.000 1.417 365 Y CB 0.557 38.794 38.460 -0.371 0.000 1.229 365 Y HN 0.271 nan 8.280 nan 0.000 0.532 366 K N 0.990 121.466 120.400 0.127 0.000 2.280 366 K HA -0.153 4.346 4.320 0.298 0.000 0.202 366 K C 1.988 178.715 176.600 0.212 0.000 1.047 366 K CA 1.378 57.760 56.287 0.158 0.000 0.942 366 K CB -0.018 32.560 32.500 0.130 0.000 0.739 366 K HN 0.761 nan 8.250 nan 0.000 0.457 367 S N 0.262 116.075 115.700 0.189 0.000 2.447 367 S HA -0.143 4.506 4.470 0.298 0.000 0.233 367 S C 1.605 176.455 174.600 0.417 0.000 1.006 367 S CA 0.835 59.185 58.200 0.251 0.000 0.957 367 S CB -0.334 62.950 63.200 0.139 0.000 0.773 367 S HN 0.311 nan 8.310 nan 0.000 0.507 368 H N 1.668 120.946 119.070 0.347 0.000 2.403 368 H HA 0.179 4.921 4.556 0.310 0.000 0.298 368 H C 1.602 177.168 175.328 0.398 0.000 1.059 368 H CA 1.195 57.450 56.048 0.345 0.000 1.363 368 H CB -0.830 29.167 29.762 0.392 0.000 1.410 368 H HN 0.444 nan 8.280 nan 0.000 0.528 369 D N 0.421 121.104 120.400 0.472 0.000 2.123 369 D HA -0.128 4.691 4.640 0.298 0.000 0.196 369 D C 2.197 178.647 176.300 0.250 0.000 0.992 369 D CA 0.526 54.730 54.000 0.340 0.000 0.833 369 D CB -0.227 40.730 40.800 0.262 0.000 0.954 369 D HN 0.089 nan 8.370 nan 0.000 0.455 370 L N -0.581 120.804 121.223 0.269 0.000 2.046 370 L HA -0.085 4.434 4.340 0.298 0.000 0.208 370 L C 1.872 178.825 176.870 0.139 0.000 1.077 370 L CA 1.559 56.542 54.840 0.239 0.000 0.747 370 L CB -0.653 41.609 42.059 0.338 0.000 0.896 370 L HN 0.267 nan 8.230 nan 0.000 0.432 371 W N -0.458 120.760 121.300 -0.137 0.000 2.358 371 W HA -0.249 4.574 4.660 0.272 0.000 0.303 371 W C 2.231 178.455 176.519 -0.492 0.000 1.208 371 W CA 1.872 58.776 57.345 -0.735 0.000 1.274 371 W CB -0.518 28.363 29.460 -0.965 0.000 1.138 371 W HN 0.175 nan 8.180 nan 0.000 0.515 372 F N 0.217 120.080 119.950 -0.145 0.000 2.126 372 F HA -0.246 4.461 4.527 0.300 0.000 0.299 372 F C 2.272 177.793 175.800 -0.464 0.000 1.096 372 F CA 1.493 59.239 58.000 -0.423 0.000 1.255 372 F CB -0.801 38.136 39.000 -0.105 0.000 0.997 372 F HN -0.181 nan 8.300 nan 0.000 0.479 373 L N -1.072 120.094 121.223 -0.095 0.000 2.240 373 L HA -0.129 4.390 4.340 0.298 0.000 0.211 373 L C 2.259 179.053 176.870 -0.127 0.000 1.106 373 L CA 1.081 55.889 54.840 -0.053 0.000 0.793 373 L CB -0.941 41.114 42.059 -0.008 0.000 0.927 373 L HN 0.124 nan 8.230 nan 0.000 0.446 374 T N -0.954 113.450 114.554 -0.251 0.000 2.777 374 T HA -0.187 4.342 4.350 0.298 0.000 0.266 374 T C 1.762 176.222 174.700 -0.401 0.000 1.040 374 T CA 1.257 63.212 62.100 -0.240 0.000 1.141 374 T CB -0.006 68.762 68.868 -0.168 0.000 0.868 374 T HN 0.173 nan 8.240 nan 0.000 0.444 375 E N 0.980 120.707 120.200 -0.789 0.000 2.208 375 E HA -0.016 4.513 4.350 0.298 0.000 0.193 375 E C 2.318 178.711 176.600 -0.344 0.000 0.988 375 E CA 0.659 56.572 56.400 -0.811 0.000 0.828 375 E CB -0.215 28.516 29.700 -1.615 0.000 0.763 375 E HN 0.286 nan 8.360 nan 0.000 0.478 376 S N -0.144 115.481 115.700 -0.125 0.000 2.368 376 S HA -0.081 4.568 4.470 0.298 0.000 0.224 376 S C 1.891 176.445 174.600 -0.076 0.000 1.029 376 S CA 1.027 59.369 58.200 0.237 0.000 0.988 376 S CB -0.212 63.246 63.200 0.430 0.000 0.838 376 S HN 0.298 nan 8.310 nan 0.000 0.462 377 I N 1.300 121.807 120.570 -0.106 0.000 2.286 377 I HA -0.180 4.169 4.170 0.298 0.000 0.248 377 I C 2.713 178.670 176.117 -0.267 0.000 1.115 377 I CA 0.967 62.188 61.300 -0.130 0.000 1.392 377 I CB -0.307 37.641 38.000 -0.086 0.000 1.065 377 I HN 0.236 nan 8.210 nan 0.000 0.418 378 R N 0.819 121.074 120.500 -0.408 0.000 2.096 378 R HA -0.217 4.302 4.340 0.298 0.000 0.240 378 R C 1.617 177.462 176.300 -0.758 0.000 1.139 378 R CA 2.078 57.788 56.100 -0.649 0.000 0.952 378 R CB -0.325 29.432 30.300 -0.905 0.000 0.854 378 R HN 0.403 nan 8.270 nan 0.000 0.436 379 W N -0.160 120.834 121.300 -0.510 0.000 3.353 379 W HA 0.279 5.114 4.660 0.291 0.000 0.304 379 W C 0.986 177.145 176.519 -0.599 0.000 1.273 379 W CA 0.067 56.998 57.345 -0.690 0.000 1.773 379 W CB 0.468 29.175 29.460 -1.256 0.000 1.095 379 W HN 0.428 nan 8.180 nan 0.000 0.676 380 G N 0.348 109.000 108.800 -0.246 0.000 2.198 380 G HA2 -0.326 3.813 3.960 0.298 0.000 0.260 380 G HA3 -0.326 3.813 3.960 0.298 0.000 0.260 380 G C -0.186 174.735 174.900 0.034 0.000 1.025 380 G CA -0.546 44.507 45.100 -0.079 0.000 0.769 380 G HN 0.060 nan 8.290 nan 0.000 0.507 381 F N 0.457 120.348 119.950 -0.097 0.000 2.429 381 F HA 0.476 5.178 4.527 0.292 0.000 0.348 381 F C 1.667 177.218 175.800 -0.414 0.000 1.109 381 F CA -0.281 57.471 58.000 -0.414 0.000 1.232 381 F CB -0.014 38.590 39.000 -0.660 0.000 1.157 381 F HN 0.492 nan 8.300 nan 0.000 0.564 382 H N 0.768 119.971 119.070 0.222 0.000 2.592 382 H HA -0.197 4.535 4.556 0.293 0.000 0.323 382 H C 1.121 176.508 175.328 0.098 0.000 1.117 382 H CA 0.594 56.715 56.048 0.121 0.000 1.120 382 H CB -1.225 28.605 29.762 0.113 0.000 1.561 382 H HN 0.635 nan 8.280 nan 0.000 0.409 383 K N 0.500 120.977 120.400 0.128 0.000 2.074 383 K HA -0.175 4.324 4.320 0.298 0.000 0.209 383 K C 1.705 178.351 176.600 0.078 0.000 1.048 383 K CA 1.721 58.058 56.287 0.083 0.000 0.926 383 K CB -0.061 32.471 32.500 0.054 0.000 0.713 383 K HN 0.513 nan 8.250 nan 0.000 0.444 384 N N 0.479 119.228 118.700 0.082 0.000 2.251 384 N HA -0.051 4.869 4.740 0.298 0.000 0.181 384 N C 1.810 177.361 175.510 0.069 0.000 1.019 384 N CA 1.126 54.214 53.050 0.063 0.000 0.862 384 N CB -0.145 38.373 38.487 0.052 0.000 0.992 384 N HN 0.156 nan 8.380 nan 0.000 0.429 385 A N 1.083 123.958 122.820 0.092 0.000 1.898 385 A HA 0.071 4.570 4.320 0.298 0.000 0.216 385 A C 1.224 178.857 177.584 0.083 0.000 1.181 385 A CA 0.829 52.913 52.037 0.078 0.000 0.620 385 A CB -0.143 18.901 19.000 0.072 0.000 0.819 385 A HN 0.220 nan 8.150 nan 0.000 0.442 386 I N 0.406 121.046 120.570 0.117 0.000 2.833 386 I HA 0.193 4.542 4.170 0.298 0.000 0.286 386 I C -1.933 174.234 176.117 0.084 0.000 1.287 386 I CA -1.291 60.072 61.300 0.105 0.000 1.046 386 I CB 1.781 39.868 38.000 0.145 0.000 1.612 386 I HN 0.124 nan 8.210 nan 0.000 0.585 387 P HA 0.015 nan 4.420 nan 0.000 0.236 387 P C -0.507 176.809 177.300 0.026 0.000 1.177 387 P CA 0.988 64.111 63.100 0.039 0.000 0.773 387 P CB 0.102 31.823 31.700 0.034 0.000 0.878 388 D N -2.563 117.856 120.400 0.031 0.000 2.639 388 D HA 0.146 4.965 4.640 0.298 0.000 0.271 388 D C 0.724 177.042 176.300 0.030 0.000 1.254 388 D CA -0.858 53.156 54.000 0.022 0.000 0.810 388 D CB 0.200 41.011 40.800 0.019 0.000 1.351 388 D HN -0.273 nan 8.370 nan 0.000 0.427 389 L N -0.358 120.882 121.223 0.028 0.000 2.217 389 L HA 0.013 4.532 4.340 0.298 0.000 0.211 389 L C 1.558 178.455 176.870 0.045 0.000 1.107 389 L CA 1.297 56.161 54.840 0.039 0.000 0.783 389 L CB -0.323 41.760 42.059 0.040 0.000 0.919 389 L HN 0.568 nan 8.230 nan 0.000 0.442 390 D N -0.648 119.775 120.400 0.038 0.000 2.117 390 D HA -0.168 4.651 4.640 0.298 0.000 0.198 390 D C 2.013 178.340 176.300 0.046 0.000 0.982 390 D CA 1.421 55.445 54.000 0.039 0.000 0.828 390 D CB 0.253 41.072 40.800 0.031 0.000 0.967 390 D HN 0.071 nan 8.370 nan 0.000 0.464 391 T N -0.389 114.192 114.554 0.045 0.000 2.746 391 T HA -0.112 4.417 4.350 0.298 0.000 0.267 391 T C 1.935 176.671 174.700 0.061 0.000 1.039 391 T CA 1.309 63.438 62.100 0.049 0.000 1.142 391 T CB -0.483 68.413 68.868 0.047 0.000 0.866 391 T HN 0.267 nan 8.240 nan 0.000 0.444 392 A N 1.292 124.150 122.820 0.063 0.000 1.883 392 A HA -0.189 4.311 4.320 0.298 0.000 0.217 392 A C 2.280 179.916 177.584 0.086 0.000 1.186 392 A CA 1.993 54.074 52.037 0.073 0.000 0.624 392 A CB -0.784 18.254 19.000 0.064 0.000 0.822 392 A HN 0.420 nan 8.150 nan 0.000 0.444 393 Q N 0.074 119.922 119.800 0.080 0.000 2.124 393 Q HA -0.135 4.384 4.340 0.298 0.000 0.202 393 Q C 1.902 177.953 176.000 0.086 0.000 0.977 393 Q CA 2.159 58.014 55.803 0.087 0.000 0.850 393 Q CB -0.306 28.477 28.738 0.074 0.000 0.901 393 Q HN 0.696 nan 8.270 nan 0.000 0.429 394 K N -0.362 120.082 120.400 0.073 0.000 2.057 394 K HA -0.094 4.405 4.320 0.298 0.000 0.207 394 K C 2.055 178.703 176.600 0.080 0.000 1.049 394 K CA 1.498 57.827 56.287 0.068 0.000 0.931 394 K CB -0.187 32.346 32.500 0.056 0.000 0.714 394 K HN 0.274 nan 8.250 nan 0.000 0.440 395 I N 0.943 121.568 120.570 0.092 0.000 2.252 395 I HA -0.274 4.075 4.170 0.298 0.000 0.245 395 I C 2.208 178.417 176.117 0.152 0.000 1.102 395 I CA 1.212 62.578 61.300 0.110 0.000 1.385 395 I CB -0.257 37.818 38.000 0.125 0.000 1.064 395 I HN 0.117 nan 8.210 nan 0.000 0.414 396 I N 0.719 121.397 120.570 0.180 0.000 2.226 396 I HA -0.309 4.040 4.170 0.298 0.000 0.245 396 I C 1.904 178.104 176.117 0.139 0.000 1.100 396 I CA 1.378 62.804 61.300 0.209 0.000 1.374 396 I CB -0.483 37.629 38.000 0.186 0.000 1.057 396 I HN 0.245 nan 8.210 nan 0.000 0.413 397 D N 0.865 121.331 120.400 0.109 0.000 2.264 397 D HA -0.129 4.690 4.640 0.298 0.000 0.208 397 D C 2.046 178.397 176.300 0.085 0.000 0.966 397 D CA 1.045 55.097 54.000 0.087 0.000 0.864 397 D CB -0.037 40.808 40.800 0.074 0.000 0.933 397 D HN 0.403 nan 8.370 nan 0.000 0.499 398 K N -0.117 120.339 120.400 0.094 0.000 2.262 398 K HA 0.059 4.558 4.320 0.298 0.000 0.200 398 K C 1.948 178.643 176.600 0.158 0.000 1.049 398 K CA 0.201 56.556 56.287 0.113 0.000 0.979 398 K CB 0.774 33.326 32.500 0.087 0.000 0.773 398 K HN -0.026 nan 8.250 nan 0.000 0.474 399 V N 1.257 121.225 119.914 0.090 0.000 2.492 399 V HA -0.058 4.241 4.120 0.298 0.000 0.241 399 V C 0.910 177.040 176.094 0.061 0.000 1.041 399 V CA 0.380 62.698 62.300 0.031 0.000 1.057 399 V CB -0.239 31.413 31.823 -0.285 0.000 0.711 399 V HN 0.337 nan 8.190 nan 0.000 0.468 400 N N 2.047 120.776 118.700 0.048 0.000 2.452 400 N HA 0.018 4.937 4.740 0.298 0.000 0.266 400 N C -0.150 175.374 175.510 0.024 0.000 1.175 400 N CA 0.046 53.127 53.050 0.051 0.000 0.945 400 N CB 0.569 39.105 38.487 0.082 0.000 1.063 400 N HN 0.120 nan 8.380 nan 0.000 0.472 401 R N 2.970 123.475 120.500 0.009 0.000 3.135 401 R HA 0.054 4.573 4.340 0.298 0.000 0.343 401 R C 0.670 176.988 176.300 0.030 0.000 1.227 401 R CA -0.316 55.757 56.100 -0.045 0.000 1.227 401 R CB -0.046 30.149 30.300 -0.175 0.000 1.436 401 R HN 0.694 nan 8.270 nan 0.000 0.595 402 E N 0.528 120.734 120.200 0.010 0.000 2.209 402 E HA -0.226 4.303 4.350 0.298 0.000 0.196 402 E C 1.026 177.746 176.600 0.200 0.000 0.993 402 E CA 1.824 58.227 56.400 0.004 0.000 0.819 402 E CB -0.128 29.471 29.700 -0.169 0.000 0.745 402 E HN 0.369 nan 8.360 nan 0.000 0.477 403 D N 1.468 121.948 120.400 0.134 0.000 2.178 403 D HA -0.201 4.618 4.640 0.298 0.000 0.201 403 D C 1.943 178.331 176.300 0.148 0.000 0.980 403 D CA 0.952 55.036 54.000 0.139 0.000 0.842 403 D CB -0.308 40.533 40.800 0.068 0.000 0.948 403 D HN 0.358 nan 8.370 nan 0.000 0.472 404 L N -1.124 120.174 121.223 0.126 0.000 2.156 404 L HA 0.003 4.522 4.340 0.298 0.000 0.208 404 L C 2.543 179.528 176.870 0.192 0.000 1.095 404 L CA 0.579 55.489 54.840 0.116 0.000 0.770 404 L CB -0.435 41.669 42.059 0.074 0.000 0.914 404 L HN 0.121 nan 8.230 nan 0.000 0.439 405 W N 1.366 122.720 121.300 0.089 0.000 2.379 405 W HA -0.171 4.668 4.660 0.298 0.000 0.307 405 W C 2.745 179.359 176.519 0.158 0.000 1.200 405 W CA 1.310 58.737 57.345 0.137 0.000 1.297 405 W CB 0.033 29.583 29.460 0.150 0.000 1.140 405 W HN -0.089 nan 8.180 nan 0.000 0.507 406 R N 0.012 120.863 120.500 0.586 0.000 2.083 406 R HA -0.225 4.294 4.340 0.298 0.000 0.237 406 R C 2.169 178.557 176.300 0.147 0.000 1.137 406 R CA 1.989 58.329 56.100 0.400 0.000 0.951 406 R CB -0.824 29.659 30.300 0.305 0.000 0.851 406 R HN 0.324 nan 8.270 nan 0.000 0.434 407 E N 0.508 120.773 120.200 0.108 0.000 2.051 407 E HA -0.205 4.324 4.350 0.298 0.000 0.192 407 E C 1.963 178.545 176.600 -0.030 0.000 0.991 407 E CA 1.280 57.701 56.400 0.035 0.000 0.799 407 E CB -0.044 29.678 29.700 0.036 0.000 0.748 407 E HN 0.379 nan 8.360 nan 0.000 0.449 408 A N 1.120 123.902 122.820 -0.064 0.000 1.902 408 A HA -0.105 4.394 4.320 0.298 0.000 0.217 408 A C 2.408 179.860 177.584 -0.220 0.000 1.181 408 A CA 1.846 53.793 52.037 -0.150 0.000 0.623 408 A CB -0.851 18.045 19.000 -0.172 0.000 0.818 408 A HN 0.423 nan 8.150 nan 0.000 0.443 409 A N -1.008 121.651 122.820 -0.268 0.000 1.902 409 A HA -0.101 4.398 4.320 0.298 0.000 0.217 409 A C 2.315 179.819 177.584 -0.133 0.000 1.181 409 A CA 2.368 54.280 52.037 -0.208 0.000 0.623 409 A CB -1.297 17.500 19.000 -0.338 0.000 0.818 409 A HN 0.435 nan 8.150 nan 0.000 0.443 410 T N 0.035 114.542 114.554 -0.079 0.000 2.674 410 T HA -0.147 4.382 4.350 0.298 0.000 0.265 410 T C 1.759 176.392 174.700 -0.110 0.000 1.039 410 T CA 1.693 63.760 62.100 -0.056 0.000 1.150 410 T CB -0.312 68.549 68.868 -0.012 0.000 0.864 410 T HN 0.664 nan 8.240 nan 0.000 0.427 411 E N 1.013 121.141 120.200 -0.120 0.000 2.153 411 E HA -0.053 4.477 4.350 0.298 0.000 0.194 411 E C 2.252 178.738 176.600 -0.191 0.000 0.988 411 E CA 0.963 57.291 56.400 -0.121 0.000 0.811 411 E CB -0.141 29.503 29.700 -0.095 0.000 0.746 411 E HN 0.464 nan 8.360 nan 0.000 0.466 412 A N 0.112 122.725 122.820 -0.345 0.000 2.208 412 A HA 0.247 4.746 4.320 0.298 0.000 0.209 412 A C 1.663 178.770 177.584 -0.794 0.000 1.161 412 A CA 0.803 52.491 52.037 -0.581 0.000 0.782 412 A CB -0.076 18.400 19.000 -0.873 0.000 0.816 412 A HN 0.321 nan 8.150 nan 0.000 0.477 413 G N -1.929 106.559 108.800 -0.521 0.000 2.130 413 G HA2 -0.201 3.939 3.960 0.298 0.000 0.216 413 G HA3 -0.201 3.939 3.960 0.298 0.000 0.216 413 G C -0.014 174.785 174.900 -0.169 0.000 0.999 413 G CA 0.185 45.097 45.100 -0.313 0.000 0.686 413 G HN 0.411 nan 8.290 nan 0.000 0.515 414 F N 0.675 120.638 119.950 0.022 0.000 2.837 414 F HA 0.379 5.087 4.527 0.300 0.000 0.298 414 F C 1.937 177.791 175.800 0.091 0.000 1.161 414 F CA -0.198 57.849 58.000 0.079 0.000 1.353 414 F CB -0.009 39.053 39.000 0.103 0.000 0.951 414 F HN 0.143 nan 8.300 nan 0.000 0.508 415 T N 0.076 114.739 114.554 0.181 0.000 2.803 415 T HA -0.200 4.329 4.350 0.298 0.000 0.269 415 T C 2.243 177.027 174.700 0.140 0.000 1.052 415 T CA 1.676 63.854 62.100 0.131 0.000 1.136 415 T CB -0.002 68.909 68.868 0.072 0.000 0.864 415 T HN 0.341 nan 8.240 nan 0.000 0.467 416 A N 0.668 123.583 122.820 0.158 0.000 2.121 416 A HA -0.016 4.483 4.320 0.298 0.000 0.218 416 A C 1.925 179.586 177.584 0.127 0.000 1.154 416 A CA 1.489 53.602 52.037 0.126 0.000 0.679 416 A CB -0.240 18.837 19.000 0.128 0.000 0.795 416 A HN 0.570 nan 8.150 nan 0.000 0.458 417 D N -0.546 119.971 120.400 0.195 0.000 2.349 417 D HA 0.177 4.996 4.640 0.298 0.000 0.214 417 D C 0.117 176.496 176.300 0.132 0.000 1.063 417 D CA 0.054 54.145 54.000 0.152 0.000 0.847 417 D CB 0.224 41.185 40.800 0.269 0.000 0.933 417 D HN 0.423 nan 8.370 nan 0.000 0.513 418 I N 2.867 123.531 120.570 0.157 0.000 2.452 418 I HA 0.109 4.458 4.170 0.298 0.000 0.287 418 I C -2.024 174.001 176.117 -0.153 0.000 1.079 418 I CA -1.571 59.786 61.300 0.096 0.000 1.387 418 I CB 0.422 38.507 38.000 0.142 0.000 1.404 418 I HN -0.384 nan 8.210 nan 0.000 0.522 419 P HA 0.022 nan 4.420 nan 0.000 0.269 419 P C 0.641 177.762 177.300 -0.299 0.000 1.209 419 P CA -0.155 62.702 63.100 -0.405 0.000 0.776 419 P CB 0.676 31.953 31.700 -0.705 0.000 0.876 420 S N -0.341 115.278 115.700 -0.135 0.000 2.522 420 S HA 0.040 4.689 4.470 0.298 0.000 0.227 420 S C 0.864 175.435 174.600 -0.049 0.000 0.986 420 S CA 0.448 58.603 58.200 -0.075 0.000 0.929 420 S CB -0.206 62.975 63.200 -0.033 0.000 0.769 420 S HN 0.474 nan 8.310 nan 0.000 0.529 421 S N 0.242 115.922 115.700 -0.033 0.000 2.661 421 S HA 0.509 5.158 4.470 0.298 0.000 0.285 421 S C 0.647 175.333 174.600 0.143 0.000 1.138 421 S CA -0.004 58.226 58.200 0.050 0.000 0.855 421 S CB 1.420 64.663 63.200 0.072 0.000 1.136 421 S HN 0.364 nan 8.310 nan 0.000 0.484 422 T N -0.610 114.062 114.554 0.197 0.000 3.129 422 T HA 0.273 4.802 4.350 0.298 0.000 0.251 422 T C 0.611 175.521 174.700 0.351 0.000 1.117 422 T CA 0.217 62.499 62.100 0.303 0.000 1.034 422 T CB -0.101 68.883 68.868 0.194 0.000 0.968 422 T HN 0.410 nan 8.240 nan 0.000 0.526 423 S N 0.282 116.149 115.700 0.278 0.000 2.500 423 S HA 0.510 5.159 4.470 0.298 0.000 0.301 423 S C 0.350 174.940 174.600 -0.016 0.000 1.092 423 S CA -1.011 57.270 58.200 0.135 0.000 1.030 423 S CB 1.760 64.992 63.200 0.054 0.000 1.031 423 S HN 0.344 nan 8.310 nan 0.000 0.483 424 R N 2.793 123.055 120.500 -0.397 0.000 2.334 424 R HA 0.333 4.853 4.340 0.298 0.000 0.220 424 R C 1.070 177.229 176.300 -0.235 0.000 0.917 424 R CA 0.859 56.588 56.100 -0.618 0.000 1.073 424 R CB -0.633 29.001 30.300 -1.110 0.000 1.056 424 R HN 1.030 nan 8.270 nan 0.000 0.506 425 G N 0.138 108.865 108.800 -0.121 0.000 2.632 425 G HA2 -0.268 3.871 3.960 0.298 0.000 0.224 425 G HA3 -0.268 3.871 3.960 0.298 0.000 0.224 425 G C -0.652 174.228 174.900 -0.034 0.000 1.341 425 G CA -0.434 44.627 45.100 -0.064 0.000 0.880 425 G HN 0.067 nan 8.290 nan 0.000 0.566 426 V N 1.931 121.827 119.914 -0.030 0.000 2.585 426 V HA 0.326 4.625 4.120 0.298 0.000 0.296 426 V C 0.557 176.672 176.094 0.035 0.000 1.035 426 V CA 0.306 62.599 62.300 -0.012 0.000 1.084 426 V CB 1.253 33.065 31.823 -0.018 0.000 0.953 426 V HN 0.597 nan 8.190 nan 0.000 0.483 427 E N 2.704 122.953 120.200 0.083 0.000 2.204 427 E HA 0.479 5.008 4.350 0.298 0.000 0.276 427 E C -0.453 176.085 176.600 -0.104 0.000 0.974 427 E CA -0.360 56.060 56.400 0.034 0.000 0.815 427 E CB 1.951 31.684 29.700 0.056 0.000 1.119 427 E HN 0.640 nan 8.360 nan 0.000 0.393 428 T N 2.813 117.251 114.554 -0.194 0.000 2.809 428 T HA 0.456 4.985 4.350 0.298 0.000 0.284 428 T C -0.397 174.088 174.700 -0.358 0.000 0.992 428 T CA -0.488 61.520 62.100 -0.154 0.000 0.957 428 T CB 0.182 69.031 68.868 -0.031 0.000 0.942 428 T HN 0.152 nan 8.240 nan 0.000 0.439 429 F N 1.832 121.650 119.950 -0.220 0.000 2.380 429 F HA 0.368 5.068 4.527 0.289 0.000 0.321 429 F C 1.516 177.308 175.800 -0.014 0.000 1.103 429 F CA -1.623 56.260 58.000 -0.195 0.000 1.067 429 F CB 0.481 39.322 39.000 -0.265 0.000 1.265 429 F HN 0.742 nan 8.300 nan 0.000 0.517 430 F N 0.060 120.105 119.950 0.158 0.000 2.307 430 F HA -0.143 4.563 4.527 0.298 0.000 0.301 430 F C 1.535 177.423 175.800 0.147 0.000 1.076 430 F CA 0.952 59.026 58.000 0.123 0.000 1.383 430 F CB -0.619 38.451 39.000 0.117 0.000 1.055 430 F HN 0.418 nan 8.300 nan 0.000 0.526 431 D N -0.620 119.338 120.400 -0.736 0.000 2.342 431 D HA 0.218 5.037 4.640 0.298 0.000 0.221 431 D C 1.815 177.990 176.300 -0.209 0.000 1.101 431 D CA 0.467 54.103 54.000 -0.606 0.000 0.837 431 D CB 0.034 40.359 40.800 -0.792 0.000 0.938 431 D HN 0.493 nan 8.370 nan 0.000 0.508 432 G N 0.363 109.117 108.800 -0.078 0.000 2.241 432 G HA2 -0.250 3.890 3.960 0.298 0.000 0.244 432 G HA3 -0.250 3.890 3.960 0.298 0.000 0.244 432 G C 0.207 175.126 174.900 0.032 0.000 0.998 432 G CA 0.086 45.176 45.100 -0.016 0.000 0.621 432 G HN 0.342 nan 8.290 nan 0.000 0.519 433 I N 2.697 123.304 120.570 0.062 0.000 2.692 433 I HA 0.362 4.711 4.170 0.298 0.000 0.284 433 I C 1.176 177.450 176.117 0.262 0.000 1.159 433 I CA 1.043 62.418 61.300 0.126 0.000 1.423 433 I CB 0.534 38.594 38.000 0.101 0.000 1.380 433 I HN 0.427 nan 8.210 nan 0.000 0.580 434 T N 3.424 118.132 114.554 0.256 0.000 2.887 434 T HA 0.547 5.076 4.350 0.298 0.000 0.288 434 T C -0.781 174.152 174.700 0.388 0.000 1.021 434 T CA -0.698 61.560 62.100 0.263 0.000 1.000 434 T CB 1.990 70.934 68.868 0.125 0.000 1.034 434 T HN 0.274 nan 8.240 nan 0.000 0.467 435 F N 2.747 122.768 119.950 0.117 0.000 2.403 435 F HA 0.489 5.203 4.527 0.311 0.000 0.355 435 F C -0.704 175.095 175.800 -0.001 0.000 1.119 435 F CA -1.160 56.830 58.000 -0.016 0.000 1.007 435 F CB 1.084 39.918 39.000 -0.277 0.000 1.194 435 F HN 0.653 nan 8.300 nan 0.000 0.443 436 D N 8.610 128.730 120.400 -0.467 0.000 2.359 436 D HA 0.330 5.149 4.640 0.298 0.000 0.230 436 D C -2.025 173.817 176.300 -0.762 0.000 1.118 436 D CA -2.547 51.195 54.000 -0.429 0.000 0.844 436 D CB 2.110 42.788 40.800 -0.203 0.000 1.059 436 D HN 0.268 nan 8.370 nan 0.000 0.493 437 P HA -0.101 nan 4.420 nan 0.000 0.220 437 P C 0.782 177.926 177.300 -0.261 0.000 1.144 437 P CA 0.996 63.790 63.100 -0.510 0.000 0.800 437 P CB 0.280 31.898 31.700 -0.136 0.000 0.772 438 A N -1.497 121.201 122.820 -0.204 0.000 2.167 438 A HA -0.047 4.452 4.320 0.298 0.000 0.214 438 A C 1.140 178.661 177.584 -0.104 0.000 1.151 438 A CA 0.811 52.782 52.037 -0.111 0.000 0.735 438 A CB -0.911 18.041 19.000 -0.079 0.000 0.802 438 A HN 0.255 nan 8.150 nan 0.000 0.467 439 N N -0.766 117.840 118.700 -0.157 0.000 2.716 439 N HA 0.165 5.084 4.740 0.298 0.000 0.245 439 N C -2.355 173.100 175.510 -0.091 0.000 1.495 439 N CA -1.090 51.903 53.050 -0.095 0.000 0.759 439 N CB 1.203 39.651 38.487 -0.065 0.000 1.261 439 N HN -0.043 nan 8.380 nan 0.000 0.515 440 P HA -0.085 nan 4.420 nan 0.000 0.220 440 P C 0.977 178.370 177.300 0.154 0.000 1.148 440 P CA 0.982 64.140 63.100 0.097 0.000 0.803 440 P CB 0.431 32.240 31.700 0.181 0.000 0.782 441 S N 0.647 116.385 115.700 0.062 0.000 2.368 441 S HA -0.108 4.541 4.470 0.298 0.000 0.225 441 S C 2.258 176.873 174.600 0.024 0.000 1.030 441 S CA 1.429 59.649 58.200 0.032 0.000 0.999 441 S CB -0.971 62.231 63.200 0.004 0.000 0.844 441 S HN 0.225 nan 8.310 nan 0.000 0.459 442 A N 0.655 123.492 122.820 0.028 0.000 1.933 442 A HA -0.125 4.374 4.320 0.298 0.000 0.218 442 A C 1.946 179.559 177.584 0.049 0.000 1.175 442 A CA 1.648 53.695 52.037 0.017 0.000 0.628 442 A CB -0.946 18.059 19.000 0.008 0.000 0.814 442 A HN 0.602 nan 8.150 nan 0.000 0.444 443 Y N 0.619 120.919 120.300 0.000 0.000 2.097 443 Y HA -0.201 4.529 4.550 0.299 0.000 0.282 443 Y C 1.937 177.831 175.900 -0.010 0.000 1.152 443 Y CA 1.955 60.091 58.100 0.059 0.000 1.136 443 Y CB -0.510 38.107 38.460 0.262 0.000 0.975 443 Y HN 0.204 nan 8.280 nan 0.000 0.498 444 L N 0.149 121.291 121.223 -0.135 0.000 2.042 444 L HA -0.298 4.221 4.340 0.298 0.000 0.210 444 L C 2.481 179.171 176.870 -0.300 0.000 1.076 444 L CA 1.935 56.582 54.840 -0.321 0.000 0.749 444 L CB -0.673 41.295 42.059 -0.152 0.000 0.893 444 L HN 0.338 nan 8.230 nan 0.000 0.432 445 Q N -0.700 118.992 119.800 -0.180 0.000 2.369 445 Q HA -0.124 4.395 4.340 0.298 0.000 0.206 445 Q C 2.231 178.130 176.000 -0.168 0.000 0.963 445 Q CA 1.392 57.102 55.803 -0.154 0.000 0.894 445 Q CB -0.018 28.663 28.738 -0.096 0.000 0.965 445 Q HN 0.590 nan 8.270 nan 0.000 0.475 446 S N -0.420 115.161 115.700 -0.197 0.000 2.528 446 S HA 0.075 4.724 4.470 0.298 0.000 0.219 446 S C 0.703 175.157 174.600 -0.243 0.000 0.985 446 S CA -0.216 57.877 58.200 -0.179 0.000 0.914 446 S CB -0.025 63.099 63.200 -0.127 0.000 0.776 446 S HN 0.151 nan 8.310 nan 0.000 0.526 447 L N 1.510 122.524 121.223 -0.349 0.000 2.349 447 L HA 0.477 4.996 4.340 0.298 0.000 0.275 447 L C 1.569 178.267 176.870 -0.287 0.000 1.115 447 L CA -0.236 54.374 54.840 -0.383 0.000 0.820 447 L CB 0.829 42.561 42.059 -0.544 0.000 1.135 447 L HN 0.230 nan 8.230 nan 0.000 0.445 448 A N 4.901 127.573 122.820 -0.246 0.000 1.872 448 A HA 0.142 4.641 4.320 0.298 0.000 0.214 448 A C 0.943 178.424 177.584 -0.173 0.000 1.187 448 A CA 0.910 52.837 52.037 -0.182 0.000 0.614 448 A CB -0.122 18.788 19.000 -0.150 0.000 0.826 448 A HN 0.596 nan 8.150 nan 0.000 0.442 449 I N 0.708 121.166 120.570 -0.187 0.000 2.339 449 I HA 0.372 4.721 4.170 0.298 0.000 0.290 449 I C -0.313 175.630 176.117 -0.291 0.000 0.994 449 I CA -0.467 60.753 61.300 -0.134 0.000 1.191 449 I CB 1.383 39.386 38.000 0.006 0.000 1.343 449 I HN 0.462 nan 8.210 nan 0.000 0.458 450 K N 4.782 125.019 120.400 -0.271 0.000 2.672 450 K HA 0.496 4.995 4.320 0.298 0.000 0.295 450 K C -1.180 175.288 176.600 -0.221 0.000 1.042 450 K CA -1.100 54.914 56.287 -0.455 0.000 0.869 450 K CB 1.284 33.474 32.500 -0.516 0.000 1.541 450 K HN 0.028 nan 8.250 nan 0.000 0.396 451 K N 0.702 120.967 120.400 -0.224 0.000 2.618 451 K HA 0.304 4.803 4.320 0.298 0.000 0.207 451 K C -0.497 176.030 176.600 -0.122 0.000 1.058 451 K CA -0.204 56.021 56.287 -0.103 0.000 1.086 451 K CB 0.751 33.237 32.500 -0.022 0.000 0.827 451 K HN 0.433 nan 8.250 nan 0.000 0.481 452 V N 0.000 119.818 119.914 -0.161 0.000 2.409 452 V HA 0.000 4.299 4.120 0.298 0.000 0.244 452 V CA 0.000 62.221 62.300 -0.132 0.000 1.235 452 V CB 0.000 31.732 31.823 -0.151 0.000 1.184 452 V HN 0.000 nan 8.190 nan 0.000 0.556