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 3k39_1_F DATA FIRST_RESID 78 DATA SEQUENCE PEWTYPRLSc PGSTFQKALL ISPHRFGETK GNSAPLIIRE PFIAcGPKEc DATA SEQUENCE KHFALTHYAA QPGGYYNGTR GDRNKLRHLI SVKLGKIPTV ENSIFHMAAW DATA SEQUENCE SGSAcHDGKE WTYIGVDGPE NNALLKIKYG EAYTDTYHSY ANNILRTQES DATA SEQUENCE AcNcIGGNcY LMITDGSASG ISECRFLKIR EGRIIKEIFP TGRVKHTEEc DATA SEQUENCE TcGFASNKTI EcAcRDNSYT AKRPFVKLNV ETDTAEIRLM cTETYLDTPR DATA SEQUENCE PDDGSITGPc ESNGDKGSGG IKGGFVHQRM ASKIGRWYSR TMSKTKRMGM DATA SEQUENCE GLYVKYDGDP WTDSDALALS GVMVSMEEPG WYSFGFEIKD KKcDVPcIGI DATA SEQUENCE EMVHDGGKET WHSAATAIYc LMGSGQLLWD TVTGVDMAL 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 78 P HA 0.000 nan 4.420 nan 0.000 0.216 78 P C 0.000 177.194 177.300 -0.177 0.000 1.155 78 P CA 0.000 63.041 63.100 -0.099 0.000 0.800 78 P CB 0.000 31.651 31.700 -0.082 0.000 0.726 79 E N -0.641 119.461 120.200 -0.163 0.000 2.410 79 E HA 0.401 4.751 4.350 -0.000 0.000 0.269 79 E C -1.096 175.410 176.600 -0.157 0.000 0.937 79 E CA -0.418 55.848 56.400 -0.224 0.000 0.793 79 E CB 1.246 30.906 29.700 -0.068 0.000 1.314 79 E HN 0.444 nan 8.360 nan 0.000 0.447 80 W N 1.161 122.465 121.300 0.007 0.000 2.181 80 W HA 0.156 4.816 4.660 -0.000 0.000 0.335 80 W C 1.086 177.539 176.519 -0.111 0.000 1.310 80 W CA -0.347 56.943 57.345 -0.091 0.000 1.226 80 W CB 0.466 29.824 29.460 -0.170 0.000 1.155 80 W HN 0.253 nan 8.180 nan 0.000 0.565 81 T N -0.072 114.535 114.554 0.087 0.000 2.902 81 T HA 0.603 4.953 4.350 -0.000 0.000 0.280 81 T C -1.125 173.401 174.700 -0.291 0.000 0.992 81 T CA -0.530 61.577 62.100 0.011 0.000 1.015 81 T CB 1.144 70.040 68.868 0.047 0.000 1.044 81 T HN 0.340 nan 8.240 nan 0.000 0.520 82 Y N -0.236 120.029 120.300 -0.059 0.000 2.562 82 Y HA 0.512 5.061 4.550 -0.000 0.000 0.345 82 Y C -2.344 173.410 175.900 -0.243 0.000 1.045 82 Y CA -2.383 55.602 58.100 -0.192 0.000 1.028 82 Y CB 1.860 40.239 38.460 -0.134 0.000 1.297 82 Y HN 0.578 nan 8.280 nan 0.000 0.463 83 P HA 0.308 nan 4.420 nan 0.000 0.271 83 P C -1.039 176.218 177.300 -0.071 0.000 1.216 83 P CA -0.180 62.797 63.100 -0.205 0.000 0.776 83 P CB 1.289 32.771 31.700 -0.364 0.000 0.881 84 R N 1.167 121.655 120.500 -0.020 0.000 2.943 84 R HA 0.572 4.912 4.340 -0.000 0.000 0.246 84 R C -0.377 175.927 176.300 0.007 0.000 1.201 84 R CA -1.237 54.859 56.100 -0.007 0.000 1.056 84 R CB -0.089 30.213 30.300 0.004 0.000 1.243 84 R HN 0.206 nan 8.270 nan 0.000 0.498 85 L N 1.353 122.582 121.223 0.010 0.000 2.499 85 L HA 0.099 4.439 4.340 -0.000 0.000 0.273 85 L C -0.035 176.854 176.870 0.032 0.000 1.195 85 L CA 0.600 55.455 54.840 0.025 0.000 0.882 85 L CB 0.424 42.496 42.059 0.021 0.000 1.133 85 L HN 0.600 nan 8.230 nan 0.000 0.483 86 S N 1.721 117.452 115.700 0.051 0.000 2.563 86 S HA 0.043 4.513 4.470 -0.000 0.000 0.284 86 S C 0.285 174.905 174.600 0.033 0.000 1.331 86 S CA -0.810 57.418 58.200 0.047 0.000 1.047 86 S CB 0.157 63.406 63.200 0.081 0.000 0.859 86 S HN 0.705 nan 8.310 nan 0.000 0.514 87 c N 3.824 122.429 118.600 0.008 0.000 2.703 87 c HA 0.220 4.789 4.570 -0.000 0.000 0.411 87 c C -1.655 172.444 174.090 0.015 0.000 1.290 87 c CA -1.089 55.239 56.329 -0.000 0.000 2.054 87 c CB -1.131 41.364 42.510 -0.026 0.000 2.732 87 c HN 0.614 nan 8.230 nan 0.000 0.650 88 P HA 0.418 nan 4.420 nan 0.000 0.266 88 P C 0.067 177.385 177.300 0.030 0.000 1.195 88 P CA 1.006 64.125 63.100 0.031 0.000 0.768 88 P CB 0.231 31.943 31.700 0.020 0.000 0.838 89 G N -0.091 108.749 108.800 0.066 0.000 2.340 89 G HA2 0.374 4.333 3.960 -0.000 0.000 0.300 89 G HA3 0.374 4.333 3.960 -0.000 0.000 0.300 89 G C -0.418 174.582 174.900 0.168 0.000 1.488 89 G CA -0.128 45.019 45.100 0.079 0.000 0.878 89 G HN 0.447 nan 8.290 nan 0.000 0.618 90 S N -1.716 114.102 115.700 0.197 0.000 2.893 90 S HA 0.592 5.062 4.470 -0.000 0.000 0.258 90 S C 0.280 175.137 174.600 0.428 0.000 1.034 90 S CA 0.678 59.074 58.200 0.326 0.000 1.167 90 S CB 0.979 64.304 63.200 0.208 0.000 1.137 90 S HN 1.386 nan 8.310 nan 0.000 0.650 91 T N 1.044 115.784 114.554 0.310 0.000 2.923 91 T HA 0.656 5.005 4.350 -0.000 0.000 0.311 91 T C -1.778 173.043 174.700 0.202 0.000 1.183 91 T CA -0.425 61.869 62.100 0.323 0.000 1.020 91 T CB 0.761 69.778 68.868 0.248 0.000 1.165 91 T HN 0.074 nan 8.240 nan 0.000 0.482 92 F N 2.912 122.745 119.950 -0.195 0.000 2.382 92 F HA 0.616 5.143 4.527 -0.000 0.000 0.331 92 F C 0.937 176.752 175.800 0.024 0.000 1.121 92 F CA -0.393 57.496 58.000 -0.185 0.000 1.183 92 F CB 1.112 39.952 39.000 -0.268 0.000 1.207 92 F HN 0.378 nan 8.300 nan 0.000 0.555 93 Q N 0.656 120.549 119.800 0.155 0.000 2.495 93 Q HA 0.238 4.578 4.340 -0.000 0.000 0.287 93 Q C -0.958 175.060 176.000 0.029 0.000 1.078 93 Q CA -1.192 54.707 55.803 0.161 0.000 0.793 93 Q CB 2.405 31.168 28.738 0.040 0.000 1.459 93 Q HN 0.518 nan 8.270 nan 0.000 0.422 94 K N 0.446 120.770 120.400 -0.126 0.000 2.412 94 K HA 0.278 4.598 4.320 -0.000 0.000 0.284 94 K C 0.124 176.494 176.600 -0.384 0.000 1.046 94 K CA 0.481 56.350 56.287 -0.697 0.000 0.999 94 K CB 0.426 32.749 32.500 -0.295 0.000 0.941 94 K HN 0.690 nan 8.250 nan 0.000 0.474 95 A N 4.821 127.390 122.820 -0.417 0.000 1.969 95 A HA 0.211 4.531 4.320 -0.000 0.000 0.205 95 A C -0.200 177.305 177.584 -0.131 0.000 1.364 95 A CA 0.204 52.123 52.037 -0.198 0.000 0.756 95 A CB 0.233 19.142 19.000 -0.151 0.000 0.988 95 A HN 0.597 nan 8.150 nan 0.000 0.490 96 L N -1.132 120.009 121.223 -0.136 0.000 2.545 96 L HA 0.683 5.023 4.340 -0.000 0.000 0.258 96 L C -1.994 174.847 176.870 -0.049 0.000 0.942 96 L CA -0.539 54.263 54.840 -0.063 0.000 0.855 96 L CB 2.034 44.073 42.059 -0.033 0.000 1.374 96 L HN 0.220 nan 8.230 nan 0.000 0.411 97 L N 5.328 126.539 121.223 -0.019 0.000 2.313 97 L HA 0.679 5.019 4.340 -0.000 0.000 0.283 97 L C -1.239 175.644 176.870 0.021 0.000 1.013 97 L CA -0.261 54.582 54.840 0.006 0.000 0.816 97 L CB 1.485 43.551 42.059 0.011 0.000 1.236 97 L HN 0.494 nan 8.230 nan 0.000 0.419 98 I N 4.367 124.955 120.570 0.029 0.000 2.347 98 I HA 0.245 4.414 4.170 -0.000 0.000 0.283 98 I C 0.215 176.390 176.117 0.097 0.000 1.058 98 I CA 0.041 61.378 61.300 0.063 0.000 1.202 98 I CB 0.579 38.613 38.000 0.056 0.000 1.386 98 I HN 0.660 nan 8.210 nan 0.000 0.475 99 S N 8.408 124.149 115.700 0.069 0.000 2.252 99 S HA 0.413 4.883 4.470 -0.000 0.000 0.180 99 S C -1.481 173.098 174.600 -0.036 0.000 1.534 99 S CA -1.295 56.940 58.200 0.059 0.000 1.141 99 S CB 0.538 63.756 63.200 0.030 0.000 1.122 99 S HN 0.278 nan 8.310 nan 0.000 0.475 100 P HA -0.083 nan 4.420 nan 0.000 0.222 100 P C 0.827 177.940 177.300 -0.312 0.000 1.147 100 P CA 0.987 64.021 63.100 -0.110 0.000 0.790 100 P CB -0.033 31.530 31.700 -0.228 0.000 0.780 101 H N -1.090 117.911 119.070 -0.115 0.000 2.547 101 H HA 0.174 4.730 4.556 -0.000 0.000 0.266 101 H C 1.701 176.842 175.328 -0.311 0.000 0.988 101 H CA 0.402 56.294 56.048 -0.260 0.000 1.147 101 H CB 0.034 29.568 29.762 -0.381 0.000 1.365 101 H HN 0.051 nan 8.280 nan 0.000 0.589 102 R N 0.437 120.705 120.500 -0.388 0.000 2.293 102 R HA -0.077 4.263 4.340 -0.000 0.000 0.219 102 R C 0.347 176.250 176.300 -0.662 0.000 1.091 102 R CA 0.609 56.358 56.100 -0.586 0.000 1.004 102 R CB -0.232 29.565 30.300 -0.838 0.000 0.865 102 R HN 0.275 nan 8.270 nan 0.000 0.469 103 F N -2.007 117.902 119.950 -0.069 0.000 2.683 103 F HA 0.333 4.860 4.527 -0.000 0.000 0.306 103 F C 1.651 177.395 175.800 -0.094 0.000 1.102 103 F CA -0.487 57.468 58.000 -0.075 0.000 1.244 103 F CB 0.358 39.309 39.000 -0.082 0.000 1.029 103 F HN -0.127 nan 8.300 nan 0.000 0.545 104 G N -0.221 108.566 108.800 -0.022 0.000 3.434 104 G HA2 0.138 4.098 3.960 -0.000 0.000 0.258 104 G HA3 0.138 4.098 3.960 -0.000 0.000 0.258 104 G C 0.105 174.964 174.900 -0.068 0.000 1.128 104 G CA -0.242 44.811 45.100 -0.078 0.000 0.792 104 G HN 0.167 nan 8.290 nan 0.000 0.539 105 E N -0.123 120.068 120.200 -0.014 0.000 2.415 105 E HA 0.212 4.562 4.350 -0.000 0.000 0.262 105 E C 1.387 177.997 176.600 0.017 0.000 1.038 105 E CA 0.128 56.534 56.400 0.011 0.000 0.921 105 E CB 0.591 30.306 29.700 0.025 0.000 0.950 105 E HN -0.034 nan 8.360 nan 0.000 0.438 106 T N 2.301 116.874 114.554 0.031 0.000 2.685 106 T HA -0.182 4.168 4.350 -0.000 0.000 0.268 106 T C 1.237 175.950 174.700 0.022 0.000 1.034 106 T CA 1.236 63.353 62.100 0.030 0.000 1.149 106 T CB -0.013 68.879 68.868 0.039 0.000 0.860 106 T HN 0.289 nan 8.240 nan 0.000 0.449 107 K N 0.868 121.282 120.400 0.024 0.000 2.432 107 K HA 0.164 4.484 4.320 -0.000 0.000 0.196 107 K C 1.321 177.934 176.600 0.022 0.000 1.038 107 K CA 0.061 56.361 56.287 0.021 0.000 0.986 107 K CB -0.255 32.259 32.500 0.023 0.000 0.782 107 K HN 0.398 nan 8.250 nan 0.000 0.485 108 G N 0.884 109.700 108.800 0.027 0.000 2.543 108 G HA2 0.114 4.073 3.960 -0.000 0.000 0.290 108 G HA3 0.114 4.073 3.960 -0.000 0.000 0.290 108 G C 0.111 175.021 174.900 0.017 0.000 1.310 108 G CA -0.475 44.644 45.100 0.032 0.000 1.025 108 G HN 0.103 nan 8.290 nan 0.000 0.502 109 N N -0.353 118.354 118.700 0.011 0.000 2.433 109 N HA 0.222 4.962 4.740 -0.000 0.000 0.270 109 N C -0.432 175.067 175.510 -0.018 0.000 1.354 109 N CA -0.119 52.926 53.050 -0.007 0.000 0.889 109 N CB 1.173 39.651 38.487 -0.016 0.000 1.285 109 N HN 0.247 nan 8.380 nan 0.000 0.503 110 S N -0.074 115.622 115.700 -0.006 0.000 2.726 110 S HA 0.783 5.252 4.470 -0.000 0.000 0.308 110 S C -0.084 174.508 174.600 -0.015 0.000 1.115 110 S CA -0.655 57.533 58.200 -0.020 0.000 0.965 110 S CB 2.308 65.504 63.200 -0.008 0.000 1.145 110 S HN 0.215 nan 8.310 nan 0.000 0.532 111 A N 2.388 125.192 122.820 -0.026 0.000 3.370 111 A HA 0.494 4.814 4.320 -0.000 0.000 0.295 111 A C -2.938 174.620 177.584 -0.043 0.000 1.030 111 A CA -1.286 50.738 52.037 -0.021 0.000 0.883 111 A CB 0.083 19.079 19.000 -0.007 0.000 1.191 111 A HN 0.448 nan 8.150 nan 0.000 0.507 112 P HA 0.197 nan 4.420 nan 0.000 0.271 112 P C -0.107 177.121 177.300 -0.121 0.000 1.216 112 P CA 0.207 63.203 63.100 -0.172 0.000 0.771 112 P CB 0.981 32.444 31.700 -0.396 0.000 0.864 113 L N 3.873 125.042 121.223 -0.089 0.000 2.416 113 L HA 0.195 4.535 4.340 -0.000 0.000 0.272 113 L C 1.117 178.049 176.870 0.104 0.000 1.161 113 L CA -0.475 54.364 54.840 -0.001 0.000 0.845 113 L CB 0.054 42.073 42.059 -0.066 0.000 1.119 113 L HN 0.278 nan 8.230 nan 0.000 0.464 114 I N 4.921 125.607 120.570 0.193 0.000 2.452 114 I HA 0.129 4.299 4.170 -0.000 0.000 0.287 114 I C 0.036 176.305 176.117 0.255 0.000 1.079 114 I CA 0.217 61.681 61.300 0.272 0.000 1.387 114 I CB 0.347 38.517 38.000 0.283 0.000 1.404 114 I HN 0.456 nan 8.210 nan 0.000 0.522 115 I N 4.717 125.437 120.570 0.248 0.000 3.279 115 I HA 0.724 4.894 4.170 -0.000 0.000 0.315 115 I C -0.628 175.588 176.117 0.165 0.000 1.225 115 I CA -0.795 60.611 61.300 0.176 0.000 0.947 115 I CB 2.076 40.114 38.000 0.064 0.000 1.293 115 I HN 0.414 nan 8.210 nan 0.000 0.468 116 R N -0.020 120.555 120.500 0.126 0.000 2.829 116 R HA 0.419 4.759 4.340 -0.000 0.000 0.267 116 R C -1.226 175.136 176.300 0.103 0.000 1.051 116 R CA -1.031 55.119 56.100 0.083 0.000 0.927 116 R CB 1.435 31.794 30.300 0.098 0.000 1.292 116 R HN 0.793 nan 8.270 nan 0.000 0.445 117 E N 0.615 120.878 120.200 0.105 0.000 2.197 117 E HA -0.159 4.191 4.350 -0.000 0.000 0.184 117 E C -2.496 174.263 176.600 0.265 0.000 1.439 117 E CA 0.492 57.030 56.400 0.230 0.000 0.688 117 E CB -1.020 28.833 29.700 0.256 0.000 1.090 117 E HN 0.207 nan 8.360 nan 0.000 0.341 118 P HA 0.519 nan 4.420 nan 0.000 0.281 118 P C -0.389 176.972 177.300 0.101 0.000 1.264 118 P CA -0.472 62.732 63.100 0.174 0.000 0.824 118 P CB 0.728 32.591 31.700 0.271 0.000 1.092 119 F N -1.549 118.224 119.950 -0.295 0.000 2.773 119 F HA 0.678 5.205 4.527 -0.000 0.000 0.314 119 F C -1.869 173.720 175.800 -0.352 0.000 1.160 119 F CA -1.254 56.139 58.000 -1.012 0.000 0.920 119 F CB 0.686 39.194 39.000 -0.820 0.000 1.323 119 F HN 0.041 nan 8.300 nan 0.000 0.457 120 I N 1.833 122.243 120.570 -0.266 0.000 2.569 120 I HA 0.842 5.012 4.170 -0.000 0.000 0.296 120 I C -0.711 175.481 176.117 0.124 0.000 1.028 120 I CA -1.104 60.078 61.300 -0.195 0.000 1.082 120 I CB 2.050 39.575 38.000 -0.791 0.000 1.264 120 I HN 0.996 nan 8.210 nan 0.000 0.429 121 A N 4.418 127.415 122.820 0.296 0.000 2.488 121 A HA 0.783 5.103 4.320 -0.000 0.000 0.298 121 A C -1.465 176.461 177.584 0.570 0.000 1.044 121 A CA -0.427 51.919 52.037 0.514 0.000 0.693 121 A CB 1.438 20.857 19.000 0.698 0.000 1.272 121 A HN 0.733 nan 8.150 nan 0.000 0.402 122 c N 1.243 120.126 118.600 0.471 0.000 2.498 122 c HA 0.882 5.451 4.570 -0.000 0.000 0.316 122 c C 1.130 175.283 174.090 0.105 0.000 1.209 122 c CA -0.121 56.422 56.329 0.356 0.000 1.518 122 c CB 1.187 43.869 42.510 0.286 0.000 2.147 122 c HN 1.212 nan 8.230 nan 0.000 0.483 123 G N 1.860 110.592 108.800 -0.113 0.000 2.583 123 G HA2 0.548 4.507 3.960 -0.000 0.000 0.280 123 G HA3 0.548 4.507 3.960 -0.000 0.000 0.280 123 G C -1.842 172.897 174.900 -0.268 0.000 1.376 123 G CA -0.622 44.139 45.100 -0.565 0.000 1.043 123 G HN 0.452 nan 8.290 nan 0.000 0.538 124 P HA 0.040 nan 4.420 nan 0.000 0.223 124 P C 1.052 178.310 177.300 -0.070 0.000 1.151 124 P CA 1.348 64.379 63.100 -0.115 0.000 0.787 124 P CB 0.173 31.823 31.700 -0.084 0.000 0.788 125 K N -2.528 117.823 120.400 -0.081 0.000 2.464 125 K HA 0.284 4.603 4.320 -0.000 0.000 0.206 125 K C 0.615 177.227 176.600 0.020 0.000 1.186 125 K CA -0.131 56.145 56.287 -0.019 0.000 0.990 125 K CB 0.836 33.331 32.500 -0.008 0.000 1.003 125 K HN -0.097 nan 8.250 nan 0.000 0.562 126 E N 0.580 120.809 120.200 0.047 0.000 2.314 126 E HA 0.347 4.697 4.350 -0.000 0.000 0.272 126 E C -1.516 175.193 176.600 0.181 0.000 0.884 126 E CA -0.968 55.501 56.400 0.114 0.000 0.753 126 E CB 2.323 32.127 29.700 0.173 0.000 1.213 126 E HN 0.188 nan 8.360 nan 0.000 0.432 127 c N 3.330 122.010 118.600 0.133 0.000 2.329 127 c HA 0.474 5.044 4.570 -0.000 0.000 0.329 127 c C -0.148 173.946 174.090 0.008 0.000 1.275 127 c CA -0.673 55.741 56.329 0.141 0.000 1.726 127 c CB 0.265 42.844 42.510 0.115 0.000 2.291 127 c HN 0.546 nan 8.230 nan 0.000 0.514 128 K N 1.587 121.940 120.400 -0.080 0.000 2.164 128 K HA 0.359 4.679 4.320 -0.000 0.000 0.258 128 K C -0.507 175.792 176.600 -0.502 0.000 0.951 128 K CA -0.391 55.629 56.287 -0.445 0.000 0.844 128 K CB 1.334 33.275 32.500 -0.932 0.000 1.099 128 K HN 0.810 nan 8.250 nan 0.000 0.435 129 H N 3.660 122.340 119.070 -0.651 0.000 2.581 129 H HA 0.253 4.808 4.556 -0.000 0.000 0.308 129 H C -1.111 173.783 175.328 -0.722 0.000 1.040 129 H CA -0.754 54.981 56.048 -0.521 0.000 1.231 129 H CB 0.371 29.954 29.762 -0.298 0.000 1.396 129 H HN 0.343 nan 8.280 nan 0.000 0.467 130 F N 2.932 122.510 119.950 -0.619 0.000 2.403 130 F HA 0.636 5.163 4.527 -0.000 0.000 0.326 130 F C 0.330 175.714 175.800 -0.694 0.000 1.081 130 F CA -0.258 57.262 58.000 -0.800 0.000 1.041 130 F CB 1.812 39.998 39.000 -1.358 0.000 1.234 130 F HN 0.609 nan 8.300 nan 0.000 0.503 131 A N 1.432 124.100 122.820 -0.252 0.000 2.610 131 A HA 0.726 5.046 4.320 -0.000 0.000 0.291 131 A C -1.898 175.665 177.584 -0.036 0.000 1.086 131 A CA -0.796 51.163 52.037 -0.130 0.000 0.677 131 A CB 1.175 20.062 19.000 -0.189 0.000 1.278 131 A HN 0.685 nan 8.150 nan 0.000 0.414 132 L N 1.842 123.085 121.223 0.034 0.000 2.264 132 L HA 0.425 4.765 4.340 -0.000 0.000 0.287 132 L C 0.652 177.523 176.870 0.001 0.000 1.039 132 L CA -0.322 54.541 54.840 0.037 0.000 0.829 132 L CB 1.276 43.390 42.059 0.091 0.000 1.211 132 L HN 0.816 nan 8.230 nan 0.000 0.427 133 T N 0.707 115.243 114.554 -0.029 0.000 2.882 133 T HA 0.152 4.501 4.350 -0.000 0.000 0.287 133 T C 0.889 175.620 174.700 0.052 0.000 1.014 133 T CA -0.220 61.884 62.100 0.008 0.000 1.049 133 T CB 0.492 69.299 68.868 -0.101 0.000 1.001 133 T HN 0.509 nan 8.240 nan 0.000 0.525 134 H N 2.871 122.059 119.070 0.196 0.000 2.519 134 H HA 0.076 4.632 4.556 -0.000 0.000 0.289 134 H C -0.260 175.270 175.328 0.337 0.000 1.040 134 H CA -0.004 56.198 56.048 0.257 0.000 1.165 134 H CB -0.111 29.790 29.762 0.231 0.000 1.462 134 H HN 0.799 nan 8.280 nan 0.000 0.555 135 Y N 0.125 120.572 120.300 0.245 0.000 3.389 135 Y HA -0.251 4.299 4.550 -0.000 0.000 0.213 135 Y C -0.211 175.792 175.900 0.170 0.000 1.272 135 Y CA 0.293 58.523 58.100 0.218 0.000 1.444 135 Y CB -1.435 37.113 38.460 0.147 0.000 1.445 135 Y HN 0.417 nan 8.280 nan 0.000 0.583 136 A N -0.380 122.655 122.820 0.357 0.000 2.594 136 A HA 1.019 5.338 4.320 -0.000 0.000 0.291 136 A C -0.917 176.830 177.584 0.272 0.000 1.105 136 A CA -0.211 52.029 52.037 0.338 0.000 0.694 136 A CB 1.294 20.532 19.000 0.397 0.000 1.291 136 A HN 1.227 nan 8.150 nan 0.000 0.410 137 A N 0.011 122.981 122.820 0.250 0.000 2.479 137 A HA 0.826 5.146 4.320 -0.000 0.000 0.296 137 A C -0.873 176.814 177.584 0.170 0.000 1.121 137 A CA -0.525 51.612 52.037 0.166 0.000 0.743 137 A CB 1.619 20.685 19.000 0.110 0.000 1.323 137 A HN 0.875 nan 8.150 nan 0.000 0.415 138 Q N 1.025 120.856 119.800 0.052 0.000 2.325 138 Q HA 0.491 4.831 4.340 -0.000 0.000 0.270 138 Q C -2.727 173.235 176.000 -0.063 0.000 1.020 138 Q CA -2.098 53.673 55.803 -0.054 0.000 0.785 138 Q CB 2.289 30.741 28.738 -0.477 0.000 1.259 138 Q HN 0.517 nan 8.270 nan 0.000 0.452 139 P HA 0.410 nan 4.420 nan 0.000 0.274 139 P C -0.508 176.821 177.300 0.049 0.000 1.231 139 P CA 0.106 63.250 63.100 0.072 0.000 0.790 139 P CB 1.307 33.031 31.700 0.039 0.000 0.951 140 G N -0.702 108.072 108.800 -0.044 0.000 2.489 140 G HA2 0.501 4.461 3.960 -0.000 0.000 0.305 140 G HA3 0.501 4.461 3.960 -0.000 0.000 0.305 140 G C -0.534 174.020 174.900 -0.575 0.000 1.311 140 G CA -0.195 44.791 45.100 -0.190 0.000 0.813 140 G HN 0.514 nan 8.290 nan 0.000 0.480 141 G N -1.427 107.030 108.800 -0.572 0.000 3.839 141 G HA2 0.390 4.350 3.960 -0.000 0.000 0.286 141 G HA3 0.390 4.350 3.960 -0.000 0.000 0.286 141 G C -0.380 174.074 174.900 -0.743 0.000 1.005 141 G CA 0.085 44.762 45.100 -0.705 0.000 0.824 141 G HN 0.323 nan 8.290 nan 0.000 0.489 142 Y N 0.425 120.627 120.300 -0.163 0.000 2.774 142 Y HA 0.340 4.889 4.550 -0.000 0.000 0.305 142 Y C 1.204 177.199 175.900 0.158 0.000 1.067 142 Y CA -1.503 56.604 58.100 0.013 0.000 1.304 142 Y CB -0.026 38.479 38.460 0.075 0.000 1.209 142 Y HN 0.155 nan 8.280 nan 0.000 0.543 143 Y N -0.690 119.698 120.300 0.146 0.000 2.242 143 Y HA -0.157 4.393 4.550 -0.000 0.000 0.291 143 Y C 1.290 177.246 175.900 0.092 0.000 1.137 143 Y CA 0.018 58.203 58.100 0.141 0.000 1.181 143 Y CB -0.684 37.868 38.460 0.154 0.000 0.989 143 Y HN 0.174 nan 8.280 nan 0.000 0.527 144 N N 0.562 119.400 118.700 0.231 0.000 2.414 144 N HA 0.184 4.924 4.740 -0.000 0.000 0.268 144 N C 1.017 176.590 175.510 0.105 0.000 1.286 144 N CA 1.435 54.565 53.050 0.134 0.000 0.896 144 N CB 0.155 38.702 38.487 0.099 0.000 1.093 144 N HN 0.544 nan 8.380 nan 0.000 0.480 145 G N 1.747 110.570 108.800 0.040 0.000 2.179 145 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.220 145 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.220 145 G C 0.872 175.677 174.900 -0.158 0.000 0.990 145 G CA 0.544 45.642 45.100 -0.004 0.000 0.646 145 G HN 0.723 nan 8.290 nan 0.000 0.517 146 T N -1.753 112.675 114.554 -0.209 0.000 3.085 146 T HA 0.193 4.543 4.350 -0.000 0.000 0.263 146 T C 1.967 176.419 174.700 -0.414 0.000 1.127 146 T CA 1.149 62.923 62.100 -0.542 0.000 1.103 146 T CB -0.069 68.710 68.868 -0.149 0.000 0.921 146 T HN 0.406 nan 8.240 nan 0.000 0.510 147 R N 1.066 121.396 120.500 -0.284 0.000 2.200 147 R HA 0.193 4.533 4.340 -0.000 0.000 0.208 147 R C 1.565 177.763 176.300 -0.171 0.000 1.033 147 R CA 0.330 56.192 56.100 -0.397 0.000 1.000 147 R CB -0.354 29.696 30.300 -0.418 0.000 0.906 147 R HN 0.508 nan 8.270 nan 0.000 0.462 148 G N 0.495 109.251 108.800 -0.073 0.000 2.614 148 G HA2 -0.079 3.881 3.960 -0.000 0.000 0.239 148 G HA3 -0.079 3.881 3.960 -0.000 0.000 0.239 148 G C -0.060 174.936 174.900 0.160 0.000 1.240 148 G CA -0.383 44.740 45.100 0.038 0.000 0.842 148 G HN 0.035 nan 8.290 nan 0.000 0.584 149 D N -0.004 120.441 120.400 0.075 0.000 2.259 149 D HA 0.054 4.693 4.640 -0.000 0.000 0.216 149 D C 0.999 177.301 176.300 0.003 0.000 0.961 149 D CA 0.874 54.910 54.000 0.060 0.000 0.878 149 D CB 0.378 41.168 40.800 -0.016 0.000 1.009 149 D HN 0.350 nan 8.370 nan 0.000 0.490 150 R N 0.506 120.928 120.500 -0.130 0.000 2.575 150 R HA 0.466 4.805 4.340 -0.000 0.000 0.293 150 R C -0.819 175.438 176.300 -0.071 0.000 0.983 150 R CA -0.716 55.189 56.100 -0.325 0.000 0.887 150 R CB 1.817 31.433 30.300 -1.140 0.000 1.184 150 R HN 0.044 nan 8.270 nan 0.000 0.445 151 N N -0.363 118.418 118.700 0.135 0.000 3.106 151 N HA 0.185 4.924 4.740 -0.000 0.000 0.253 151 N C -0.546 175.124 175.510 0.268 0.000 1.506 151 N CA -1.079 52.076 53.050 0.176 0.000 0.876 151 N CB 0.850 39.444 38.487 0.178 0.000 1.452 151 N HN 0.262 nan 8.380 nan 0.000 0.542 152 K N -0.470 120.044 120.400 0.190 0.000 2.486 152 K HA 0.288 4.608 4.320 -0.000 0.000 0.194 152 K C 0.720 177.418 176.600 0.163 0.000 1.033 152 K CA 0.629 57.013 56.287 0.162 0.000 1.004 152 K CB -0.275 32.285 32.500 0.100 0.000 0.798 152 K HN 0.409 nan 8.250 nan 0.000 0.495 153 L N -0.202 121.140 121.223 0.197 0.000 2.513 153 L HA 0.123 4.463 4.340 -0.000 0.000 0.222 153 L C 0.835 178.004 176.870 0.498 0.000 1.096 153 L CA -0.303 54.691 54.840 0.257 0.000 0.857 153 L CB 0.121 42.274 42.059 0.157 0.000 1.026 153 L HN -0.021 nan 8.230 nan 0.000 0.469 154 R N 0.257 120.959 120.500 0.337 0.000 2.585 154 R HA 0.063 4.403 4.340 -0.000 0.000 0.275 154 R C -1.010 175.446 176.300 0.261 0.000 1.018 154 R CA 0.646 56.899 56.100 0.255 0.000 1.072 154 R CB 0.069 30.469 30.300 0.168 0.000 0.953 154 R HN 0.066 nan 8.270 nan 0.000 0.419 155 H N 1.782 120.925 119.070 0.121 0.000 2.894 155 H HA 0.286 4.842 4.556 -0.000 0.000 0.367 155 H C -1.340 173.989 175.328 0.001 0.000 1.144 155 H CA -0.801 55.311 56.048 0.106 0.000 1.180 155 H CB 1.339 31.228 29.762 0.211 0.000 1.758 155 H HN 0.376 nan 8.280 nan 0.000 0.541 156 L N 4.221 125.513 121.223 0.114 0.000 2.361 156 L HA 0.364 4.704 4.340 -0.000 0.000 0.278 156 L C -0.800 176.118 176.870 0.081 0.000 1.113 156 L CA -0.116 54.780 54.840 0.093 0.000 0.849 156 L CB -0.598 41.525 42.059 0.107 0.000 1.155 156 L HN 0.582 nan 8.230 nan 0.000 0.452 157 I N 2.330 122.873 120.570 -0.045 0.000 3.002 157 I HA 0.960 5.130 4.170 -0.000 0.000 0.310 157 I C -0.384 175.672 176.117 -0.102 0.000 1.087 157 I CA -0.392 60.787 61.300 -0.202 0.000 1.017 157 I CB 2.198 39.811 38.000 -0.646 0.000 1.226 157 I HN 0.620 nan 8.210 nan 0.000 0.443 158 S N 2.406 117.989 115.700 -0.195 0.000 2.570 158 S HA 0.935 5.405 4.470 -0.000 0.000 0.270 158 S C -0.787 173.593 174.600 -0.367 0.000 1.149 158 S CA -0.212 57.742 58.200 -0.410 0.000 0.837 158 S CB 1.436 64.249 63.200 -0.645 0.000 1.124 158 S HN 1.779 nan 8.310 nan 0.000 0.465 159 V N -1.102 118.575 119.914 -0.394 0.000 3.102 159 V HA 0.687 4.807 4.120 -0.000 0.000 0.312 159 V C -0.259 175.677 176.094 -0.262 0.000 1.135 159 V CA -1.349 60.791 62.300 -0.266 0.000 1.022 159 V CB 1.475 33.190 31.823 -0.180 0.000 1.056 159 V HN 1.223 nan 8.190 nan 0.000 0.436 160 K N 1.717 122.010 120.400 -0.178 0.000 2.447 160 K HA 0.205 4.524 4.320 -0.000 0.000 0.281 160 K C -0.281 176.267 176.600 -0.088 0.000 1.031 160 K CA -0.466 55.744 56.287 -0.128 0.000 1.019 160 K CB 0.542 32.995 32.500 -0.078 0.000 0.918 160 K HN 0.749 nan 8.250 nan 0.000 0.476 161 L N 5.059 126.235 121.223 -0.078 0.000 2.559 161 L HA 0.078 4.418 4.340 -0.000 0.000 0.274 161 L C 1.076 177.925 176.870 -0.035 0.000 1.205 161 L CA 2.202 57.007 54.840 -0.058 0.000 0.907 161 L CB 0.225 42.245 42.059 -0.066 0.000 1.153 161 L HN 0.997 nan 8.230 nan 0.000 0.490 162 G N 2.802 111.585 108.800 -0.027 0.000 2.253 162 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.209 162 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.209 162 G C 0.188 175.085 174.900 -0.006 0.000 0.997 162 G CA -0.128 44.965 45.100 -0.013 0.000 0.640 162 G HN 0.551 nan 8.290 nan 0.000 0.496 163 K N 1.273 121.665 120.400 -0.013 0.000 2.130 163 K HA 0.542 4.861 4.320 -0.000 0.000 0.268 163 K C 0.642 177.241 176.600 -0.001 0.000 0.983 163 K CA -0.876 55.397 56.287 -0.023 0.000 0.893 163 K CB 1.572 34.042 32.500 -0.051 0.000 1.066 163 K HN 0.186 nan 8.250 nan 0.000 0.450 164 I N 4.628 125.195 120.570 -0.005 0.000 2.587 164 I HA 0.017 4.186 4.170 -0.000 0.000 0.284 164 I C -1.848 174.242 176.117 -0.044 0.000 1.134 164 I CA -2.297 59.009 61.300 0.010 0.000 1.410 164 I CB -0.270 37.740 38.000 0.017 0.000 1.392 164 I HN 0.151 nan 8.210 nan 0.000 0.545 165 P HA 0.112 nan 4.420 nan 0.000 0.260 165 P C 0.005 177.234 177.300 -0.119 0.000 1.651 165 P CA -0.100 62.923 63.100 -0.128 0.000 1.139 165 P CB -0.243 31.341 31.700 -0.193 0.000 1.756 166 T N -1.631 112.866 114.554 -0.095 0.000 2.910 166 T HA 0.274 4.624 4.350 -0.000 0.000 0.279 166 T C 1.405 176.077 174.700 -0.046 0.000 0.989 166 T CA -0.696 61.361 62.100 -0.073 0.000 0.968 166 T CB 0.366 69.193 68.868 -0.068 0.000 1.135 166 T HN -0.081 nan 8.240 nan 0.000 0.562 167 V N 1.091 120.998 119.914 -0.012 0.000 2.287 167 V HA -0.161 3.958 4.120 -0.000 0.000 0.248 167 V C 2.740 178.850 176.094 0.028 0.000 1.053 167 V CA 2.209 64.531 62.300 0.036 0.000 1.027 167 V CB -0.964 30.876 31.823 0.029 0.000 0.646 167 V HN 0.918 nan 8.190 nan 0.000 0.447 168 E N -0.348 119.845 120.200 -0.013 0.000 2.122 168 E HA -0.124 4.226 4.350 -0.000 0.000 0.190 168 E C 2.088 178.666 176.600 -0.038 0.000 0.977 168 E CA 0.840 57.225 56.400 -0.026 0.000 0.820 168 E CB -0.185 29.493 29.700 -0.038 0.000 0.770 168 E HN 0.512 nan 8.360 nan 0.000 0.462 169 N N 0.756 119.423 118.700 -0.054 0.000 2.188 169 N HA -0.045 4.695 4.740 -0.000 0.000 0.184 169 N C 0.485 175.941 175.510 -0.091 0.000 1.018 169 N CA 0.544 53.550 53.050 -0.073 0.000 0.858 169 N CB -0.058 38.380 38.487 -0.083 0.000 0.989 169 N HN -0.070 nan 8.380 nan 0.000 0.426 170 S N 0.251 115.893 115.700 -0.097 0.000 2.600 170 S HA 0.286 4.756 4.470 -0.000 0.000 0.265 170 S C 0.311 174.846 174.600 -0.109 0.000 1.325 170 S CA -0.442 57.662 58.200 -0.159 0.000 1.002 170 S CB 1.334 64.381 63.200 -0.254 0.000 0.921 170 S HN 0.189 nan 8.310 nan 0.000 0.554 171 I N 1.148 121.590 120.570 -0.213 0.000 2.465 171 I HA 0.443 4.613 4.170 -0.000 0.000 0.291 171 I C -1.551 174.364 176.117 -0.337 0.000 1.014 171 I CA -0.952 60.224 61.300 -0.207 0.000 1.093 171 I CB 0.794 38.594 38.000 -0.332 0.000 1.267 171 I HN 0.492 nan 8.210 nan 0.000 0.431 172 F N 6.815 126.552 119.950 -0.355 0.000 2.421 172 F HA 0.304 4.830 4.527 -0.000 0.000 0.358 172 F C 1.385 177.035 175.800 -0.249 0.000 1.115 172 F CA -0.296 57.555 58.000 -0.248 0.000 1.160 172 F CB 0.560 39.435 39.000 -0.208 0.000 1.123 172 F HN 0.559 nan 8.300 nan 0.000 0.508 173 H N 3.813 122.910 119.070 0.044 0.000 2.344 173 H HA 0.175 4.731 4.556 -0.000 0.000 0.307 173 H C 0.477 175.863 175.328 0.098 0.000 1.057 173 H CA 1.278 57.276 56.048 -0.082 0.000 1.373 173 H CB 0.479 30.071 29.762 -0.283 0.000 1.421 173 H HN 0.560 nan 8.280 nan 0.000 0.532 174 M N -1.487 118.295 119.600 0.304 0.000 2.694 174 M HA 0.577 5.057 4.480 -0.000 0.000 0.276 174 M C -1.553 174.726 176.300 -0.036 0.000 1.167 174 M CA -0.955 54.495 55.300 0.250 0.000 0.849 174 M CB 2.255 35.023 32.600 0.280 0.000 1.705 174 M HN -0.074 nan 8.290 nan 0.000 0.504 175 A N 1.661 124.253 122.820 -0.380 0.000 2.511 175 A HA 0.718 5.038 4.320 -0.000 0.000 0.242 175 A C 0.115 177.471 177.584 -0.380 0.000 1.069 175 A CA 0.513 52.063 52.037 -0.812 0.000 0.763 175 A CB -0.441 18.248 19.000 -0.518 0.000 1.001 175 A HN 1.989 nan 8.150 nan 0.000 0.498 176 A N 2.232 124.859 122.820 -0.321 0.000 2.580 176 A HA 0.521 4.840 4.320 -0.000 0.000 0.301 176 A C -0.285 177.233 177.584 -0.111 0.000 1.054 176 A CA -0.163 51.705 52.037 -0.281 0.000 0.751 176 A CB 0.179 19.084 19.000 -0.158 0.000 1.275 176 A HN 1.595 nan 8.150 nan 0.000 0.403 177 W N 1.402 122.699 121.300 -0.006 0.000 2.991 177 W HA 0.574 5.234 4.660 -0.000 0.000 0.391 177 W C -0.009 176.529 176.519 0.032 0.000 1.054 177 W CA 0.214 57.561 57.345 0.004 0.000 1.856 177 W CB 0.268 29.732 29.460 0.007 0.000 1.132 177 W HN 0.895 nan 8.180 nan 0.000 0.601 178 S N 0.460 116.270 115.700 0.183 0.000 2.543 178 S HA 0.694 5.163 4.470 -0.000 0.000 0.273 178 S C -0.606 174.015 174.600 0.034 0.000 1.152 178 S CA -0.063 58.246 58.200 0.182 0.000 0.910 178 S CB 1.333 64.689 63.200 0.261 0.000 1.105 178 S HN 0.305 nan 8.310 nan 0.000 0.465 179 G N 1.198 110.036 108.800 0.063 0.000 2.725 179 G HA2 0.811 4.771 3.960 -0.000 0.000 0.288 179 G HA3 0.811 4.771 3.960 -0.000 0.000 0.288 179 G C -1.138 173.720 174.900 -0.070 0.000 1.399 179 G CA -0.392 44.732 45.100 0.039 0.000 0.859 179 G HN 1.003 nan 8.290 nan 0.000 0.479 180 S N -1.961 113.691 115.700 -0.079 0.000 2.636 180 S HA 0.903 5.372 4.470 -0.000 0.000 0.268 180 S C -1.185 173.353 174.600 -0.104 0.000 1.159 180 S CA 0.428 58.473 58.200 -0.258 0.000 0.815 180 S CB 1.376 64.421 63.200 -0.258 0.000 1.130 180 S HN 2.368 nan 8.310 nan 0.000 0.471 181 A N 0.257 123.004 122.820 -0.122 0.000 2.586 181 A HA 0.837 5.157 4.320 -0.000 0.000 0.291 181 A C -1.012 176.606 177.584 0.057 0.000 1.062 181 A CA -0.135 51.802 52.037 -0.167 0.000 0.666 181 A CB 0.443 18.991 19.000 -0.753 0.000 1.281 181 A HN 2.289 nan 8.150 nan 0.000 0.421 182 c N -0.879 117.813 118.600 0.154 0.000 3.275 182 c HA 0.781 5.351 4.570 -0.000 0.000 0.345 182 c C -0.916 173.215 174.090 0.067 0.000 1.257 182 c CA -0.771 55.681 56.329 0.204 0.000 1.203 182 c CB 0.380 42.957 42.510 0.112 0.000 1.492 182 c HN 1.398 nan 8.230 nan 0.000 0.484 183 H N 0.609 119.513 119.070 -0.277 0.000 2.469 183 H HA 0.581 5.136 4.556 -0.000 0.000 0.342 183 H C 0.499 175.691 175.328 -0.227 0.000 1.115 183 H CA 0.242 55.945 56.048 -0.575 0.000 1.204 183 H CB 1.528 30.642 29.762 -1.080 0.000 1.492 183 H HN 0.831 nan 8.280 nan 0.000 0.499 184 D N 2.085 122.325 120.400 -0.267 0.000 2.349 184 D HA 0.166 4.805 4.640 -0.000 0.000 0.214 184 D C 1.496 177.889 176.300 0.155 0.000 1.063 184 D CA 0.630 54.636 54.000 0.009 0.000 0.847 184 D CB 0.633 41.497 40.800 0.106 0.000 0.933 184 D HN 0.803 nan 8.370 nan 0.000 0.513 185 G N 0.421 109.293 108.800 0.120 0.000 2.352 185 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.204 185 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.204 185 G C 1.154 176.084 174.900 0.050 0.000 1.004 185 G CA 0.161 45.369 45.100 0.179 0.000 0.648 185 G HN 0.365 nan 8.290 nan 0.000 0.491 186 K N -0.213 120.105 120.400 -0.137 0.000 2.387 186 K HA 0.438 4.757 4.320 -0.000 0.000 0.197 186 K C 0.435 176.843 176.600 -0.319 0.000 1.127 186 K CA 0.784 56.958 56.287 -0.188 0.000 0.950 186 K CB 1.059 33.414 32.500 -0.242 0.000 1.017 186 K HN 0.276 nan 8.250 nan 0.000 0.519 187 E N -0.601 119.191 120.200 -0.680 0.000 2.401 187 E HA 0.178 4.527 4.350 -0.000 0.000 0.280 187 E C -1.989 174.051 176.600 -0.933 0.000 1.039 187 E CA -0.647 55.306 56.400 -0.744 0.000 0.814 187 E CB 0.591 29.828 29.700 -0.771 0.000 1.275 187 E HN 0.008 nan 8.360 nan 0.000 0.448 188 W N 1.880 122.876 121.300 -0.507 0.000 2.266 188 W HA 0.409 5.069 4.660 -0.000 0.000 0.317 188 W C 0.022 176.220 176.519 -0.534 0.000 1.310 188 W CA -0.091 56.990 57.345 -0.440 0.000 1.207 188 W CB 1.474 30.694 29.460 -0.401 0.000 1.199 188 W HN 0.194 nan 8.180 nan 0.000 0.544 189 T N 3.960 118.430 114.554 -0.139 0.000 2.771 189 T HA 0.362 4.712 4.350 -0.000 0.000 0.281 189 T C -1.140 173.395 174.700 -0.275 0.000 0.982 189 T CA -0.430 61.644 62.100 -0.043 0.000 0.978 189 T CB 0.353 69.277 68.868 0.095 0.000 0.930 189 T HN 0.061 nan 8.240 nan 0.000 0.447 190 Y N 2.134 122.477 120.300 0.072 0.000 2.364 190 Y HA 0.659 5.209 4.550 -0.000 0.000 0.340 190 Y C -0.013 175.868 175.900 -0.032 0.000 0.975 190 Y CA -1.185 56.886 58.100 -0.050 0.000 1.089 190 Y CB 1.082 39.482 38.460 -0.100 0.000 1.192 190 Y HN 0.472 nan 8.280 nan 0.000 0.454 191 I N 2.238 122.847 120.570 0.066 0.000 2.465 191 I HA 0.765 4.935 4.170 -0.000 0.000 0.291 191 I C -0.012 176.107 176.117 0.003 0.000 1.014 191 I CA -0.408 60.905 61.300 0.021 0.000 1.093 191 I CB 2.261 40.241 38.000 -0.033 0.000 1.267 191 I HN 0.785 nan 8.210 nan 0.000 0.431 192 G N 4.982 113.770 108.800 -0.020 0.000 2.753 192 G HA2 0.606 4.566 3.960 -0.000 0.000 0.295 192 G HA3 0.606 4.566 3.960 -0.000 0.000 0.295 192 G C -1.672 173.116 174.900 -0.188 0.000 1.437 192 G CA -0.406 44.644 45.100 -0.083 0.000 1.094 192 G HN 0.303 nan 8.290 nan 0.000 0.540 193 V N 3.285 123.001 119.914 -0.330 0.000 2.398 193 V HA 0.623 4.743 4.120 -0.000 0.000 0.286 193 V C -0.464 174.968 176.094 -1.103 0.000 1.026 193 V CA -0.573 61.398 62.300 -0.548 0.000 0.868 193 V CB 1.270 32.788 31.823 -0.508 0.000 0.982 193 V HN 0.973 nan 8.190 nan 0.000 0.443 194 D N 2.868 122.726 120.400 -0.903 0.000 2.904 194 D HA 0.798 5.438 4.640 -0.000 0.000 0.290 194 D C 0.179 176.280 176.300 -0.332 0.000 1.180 194 D CA 0.037 53.410 54.000 -1.046 0.000 1.065 194 D CB 1.521 41.972 40.800 -0.581 0.000 1.386 194 D HN 1.148 nan 8.370 nan 0.000 0.599 195 G N -0.673 108.156 108.800 0.048 0.000 2.655 195 G HA2 0.099 4.059 3.960 -0.000 0.000 0.680 195 G HA3 0.099 4.059 3.960 -0.000 0.000 0.680 195 G C -2.912 172.193 174.900 0.342 0.000 1.302 195 G CA -0.429 44.772 45.100 0.168 0.000 0.872 195 G HN 0.689 nan 8.290 nan 0.000 0.540 196 P HA 0.435 nan 4.420 nan 0.000 0.276 196 P C 0.652 178.052 177.300 0.166 0.000 1.252 196 P CA -0.230 62.973 63.100 0.172 0.000 0.802 196 P CB 1.082 32.843 31.700 0.100 0.000 1.035 197 E N 1.101 121.349 120.200 0.079 0.000 2.065 197 E HA -0.242 4.108 4.350 -0.000 0.000 0.201 197 E C 1.532 178.161 176.600 0.047 0.000 1.016 197 E CA 2.346 58.761 56.400 0.025 0.000 0.818 197 E CB -1.029 28.656 29.700 -0.025 0.000 0.749 197 E HN 0.711 nan 8.360 nan 0.000 0.453 198 N N -1.063 117.661 118.700 0.040 0.000 2.461 198 N HA -0.065 4.675 4.740 -0.000 0.000 0.188 198 N C 0.298 175.834 175.510 0.044 0.000 1.134 198 N CA 0.330 53.398 53.050 0.030 0.000 0.878 198 N CB 0.239 38.738 38.487 0.019 0.000 0.972 198 N HN -0.081 nan 8.380 nan 0.000 0.456 199 N N 0.246 118.991 118.700 0.074 0.000 2.609 199 N HA 0.189 4.929 4.740 -0.000 0.000 0.251 199 N C -1.125 174.455 175.510 0.116 0.000 1.526 199 N CA -0.224 52.876 53.050 0.083 0.000 0.931 199 N CB 0.619 39.147 38.487 0.068 0.000 1.460 199 N HN 0.355 nan 8.380 nan 0.000 0.526 200 A N 0.388 123.300 122.820 0.153 0.000 2.409 200 A HA 0.515 4.835 4.320 -0.000 0.000 0.246 200 A C -0.260 177.363 177.584 0.064 0.000 1.099 200 A CA 0.096 52.236 52.037 0.172 0.000 0.789 200 A CB 0.337 19.546 19.000 0.349 0.000 1.053 200 A HN 0.446 nan 8.150 nan 0.000 0.503 201 L N 0.355 121.555 121.223 -0.038 0.000 2.476 201 L HA 0.553 4.893 4.340 -0.000 0.000 0.269 201 L C -0.947 175.836 176.870 -0.145 0.000 0.965 201 L CA -0.274 54.509 54.840 -0.094 0.000 0.845 201 L CB 1.693 43.690 42.059 -0.102 0.000 1.259 201 L HN 0.730 nan 8.230 nan 0.000 0.403 202 L N 5.122 126.292 121.223 -0.089 0.000 2.305 202 L HA 0.506 4.846 4.340 -0.000 0.000 0.281 202 L C -0.737 176.098 176.870 -0.058 0.000 1.085 202 L CA -0.026 54.771 54.840 -0.072 0.000 0.813 202 L CB 0.362 42.426 42.059 0.009 0.000 1.157 202 L HN 0.633 nan 8.230 nan 0.000 0.436 203 K N 6.507 126.878 120.400 -0.048 0.000 2.316 203 K HA 0.577 4.896 4.320 -0.000 0.000 0.251 203 K C -1.289 175.347 176.600 0.060 0.000 0.934 203 K CA -0.653 55.641 56.287 0.011 0.000 0.802 203 K CB 2.478 34.989 32.500 0.019 0.000 1.171 203 K HN 0.509 nan 8.250 nan 0.000 0.426 204 I N 2.109 122.737 120.570 0.096 0.000 2.474 204 I HA 0.350 4.520 4.170 -0.000 0.000 0.294 204 I C -0.542 175.666 176.117 0.151 0.000 1.005 204 I CA -0.820 60.542 61.300 0.103 0.000 1.113 204 I CB 1.889 39.923 38.000 0.057 0.000 1.289 204 I HN 0.441 nan 8.210 nan 0.000 0.436 205 K N 5.455 125.950 120.400 0.158 0.000 2.471 205 K HA 0.372 4.692 4.320 -0.000 0.000 0.252 205 K C -1.923 174.839 176.600 0.269 0.000 0.938 205 K CA -0.615 55.734 56.287 0.104 0.000 0.796 205 K CB 1.816 34.277 32.500 -0.065 0.000 1.161 205 K HN 0.472 nan 8.250 nan 0.000 0.425 206 Y N 4.425 124.763 120.300 0.064 0.000 2.402 206 Y HA 0.360 4.910 4.550 -0.000 0.000 0.332 206 Y C 0.637 176.611 175.900 0.123 0.000 0.960 206 Y CA 0.807 58.958 58.100 0.085 0.000 1.228 206 Y CB 1.029 39.513 38.460 0.041 0.000 1.120 206 Y HN 1.005 nan 8.280 nan 0.000 0.491 207 G N 4.743 113.546 108.800 0.006 0.000 2.601 207 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.306 207 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.306 207 G C 0.851 175.828 174.900 0.129 0.000 1.172 207 G CA 0.706 45.851 45.100 0.074 0.000 0.966 207 G HN 0.492 nan 8.290 nan 0.000 0.542 208 E N 1.520 121.742 120.200 0.037 0.000 2.460 208 E HA 0.477 4.826 4.350 -0.000 0.000 0.200 208 E C 1.320 177.856 176.600 -0.106 0.000 1.011 208 E CA 0.794 57.178 56.400 -0.028 0.000 0.912 208 E CB 0.512 30.216 29.700 0.006 0.000 0.953 208 E HN 0.931 nan 8.360 nan 0.000 0.494 209 A N 0.978 123.773 122.820 -0.043 0.000 2.301 209 A HA 0.420 4.739 4.320 -0.000 0.000 0.298 209 A C -0.878 176.646 177.584 -0.100 0.000 1.185 209 A CA -0.446 51.581 52.037 -0.016 0.000 0.830 209 A CB -0.055 19.000 19.000 0.092 0.000 1.112 209 A HN -0.018 nan 8.150 nan 0.000 0.508 210 Y N 1.813 122.178 120.300 0.108 0.000 2.496 210 Y HA 0.226 4.776 4.550 -0.000 0.000 0.334 210 Y C 1.762 177.712 175.900 0.082 0.000 1.080 210 Y CA 0.981 59.136 58.100 0.092 0.000 1.355 210 Y CB 0.770 39.267 38.460 0.061 0.000 1.193 210 Y HN 0.793 nan 8.280 nan 0.000 0.523 211 T N -2.641 112.022 114.554 0.181 0.000 2.964 211 T HA 0.243 4.593 4.350 -0.000 0.000 0.250 211 T C -0.073 174.674 174.700 0.080 0.000 0.982 211 T CA 0.124 62.292 62.100 0.113 0.000 0.959 211 T CB 0.552 69.467 68.868 0.079 0.000 1.141 211 T HN 0.483 nan 8.240 nan 0.000 0.494 212 D N 0.472 120.921 120.400 0.082 0.000 2.671 212 D HA 0.505 5.145 4.640 -0.000 0.000 0.273 212 D C -1.448 174.877 176.300 0.042 0.000 1.264 212 D CA -0.031 54.000 54.000 0.052 0.000 0.788 212 D CB 2.078 42.896 40.800 0.030 0.000 1.324 212 D HN 0.350 nan 8.370 nan 0.000 0.424 213 T N -1.862 112.702 114.554 0.016 0.000 2.883 213 T HA 0.667 5.017 4.350 -0.000 0.000 0.301 213 T C -1.537 173.160 174.700 -0.005 0.000 1.158 213 T CA -0.659 61.417 62.100 -0.039 0.000 1.007 213 T CB 1.548 70.320 68.868 -0.161 0.000 1.186 213 T HN 0.322 nan 8.240 nan 0.000 0.499 214 Y N 0.735 120.927 120.300 -0.181 0.000 2.477 214 Y HA 0.547 5.097 4.550 -0.000 0.000 0.347 214 Y C -0.322 175.470 175.900 -0.180 0.000 0.981 214 Y CA -0.832 57.199 58.100 -0.115 0.000 1.033 214 Y CB 1.700 40.150 38.460 -0.018 0.000 1.245 214 Y HN 0.811 nan 8.280 nan 0.000 0.455 215 H N 2.041 120.925 119.070 -0.311 0.000 2.502 215 H HA 0.221 4.776 4.556 -0.000 0.000 0.338 215 H C -0.321 174.983 175.328 -0.041 0.000 1.155 215 H CA -0.512 55.454 56.048 -0.137 0.000 1.237 215 H CB 2.120 31.790 29.762 -0.154 0.000 1.534 215 H HN 0.603 nan 8.280 nan 0.000 0.523 216 S N 1.576 117.361 115.700 0.142 0.000 2.546 216 S HA -0.071 4.398 4.470 -0.000 0.000 0.290 216 S C 0.567 175.216 174.600 0.082 0.000 1.290 216 S CA -0.020 58.219 58.200 0.064 0.000 1.069 216 S CB -0.174 63.050 63.200 0.040 0.000 0.846 216 S HN 0.639 nan 8.310 nan 0.000 0.495 217 Y N 2.487 122.847 120.300 0.099 0.000 2.453 217 Y HA 0.677 5.226 4.550 -0.000 0.000 0.247 217 Y C 1.073 177.012 175.900 0.065 0.000 1.124 217 Y CA 0.013 58.161 58.100 0.079 0.000 1.243 217 Y CB -0.196 38.343 38.460 0.131 0.000 1.213 217 Y HN 0.593 nan 8.280 nan 0.000 0.523 218 A N 0.356 123.048 122.820 -0.213 0.000 2.545 218 A HA 0.280 4.599 4.320 -0.000 0.000 0.263 218 A C 0.349 177.891 177.584 -0.071 0.000 1.202 218 A CA -0.097 51.891 52.037 -0.082 0.000 0.959 218 A CB -0.768 18.165 19.000 -0.111 0.000 1.124 218 A HN 0.456 nan 8.150 nan 0.000 0.543 219 N N 0.387 119.047 118.700 -0.066 0.000 2.721 219 N HA -0.183 4.557 4.740 -0.000 0.000 0.249 219 N C -0.522 174.973 175.510 -0.025 0.000 1.072 219 N CA 1.095 54.130 53.050 -0.025 0.000 0.710 219 N CB -0.989 37.497 38.487 -0.003 0.000 0.993 219 N HN 0.452 nan 8.380 nan 0.000 0.547 220 N N 0.721 119.392 118.700 -0.047 0.000 2.701 220 N HA 0.267 5.007 4.740 -0.000 0.000 0.258 220 N C -0.846 174.648 175.510 -0.028 0.000 1.262 220 N CA -0.482 52.547 53.050 -0.034 0.000 0.780 220 N CB 0.243 38.707 38.487 -0.039 0.000 1.380 220 N HN 0.267 nan 8.380 nan 0.000 0.548 221 I N 1.100 121.678 120.570 0.014 0.000 7.277 221 I HA -0.338 3.832 4.170 -0.000 0.000 0.126 221 I C 0.153 176.342 176.117 0.121 0.000 1.720 221 I CA 0.040 61.381 61.300 0.069 0.000 2.268 221 I CB -0.848 37.127 38.000 -0.041 0.000 3.404 221 I HN 0.393 nan 8.210 nan 0.000 0.234 222 L N 4.796 126.102 121.223 0.138 0.000 2.543 222 L HA 0.309 4.649 4.340 -0.000 0.000 0.285 222 L C 0.598 177.596 176.870 0.214 0.000 1.236 222 L CA 1.171 56.067 54.840 0.093 0.000 0.871 222 L CB 0.348 42.451 42.059 0.073 0.000 1.121 222 L HN 0.479 nan 8.230 nan 0.000 0.501 223 R N 1.886 122.467 120.500 0.134 0.000 2.643 223 R HA 0.544 4.883 4.340 -0.000 0.000 0.269 223 R C -0.949 175.392 176.300 0.069 0.000 1.037 223 R CA -0.273 55.926 56.100 0.166 0.000 0.894 223 R CB 1.927 32.307 30.300 0.133 0.000 1.238 223 R HN 0.814 nan 8.270 nan 0.000 0.459 224 T N -0.688 113.898 114.554 0.054 0.000 2.633 224 T HA 0.209 4.559 4.350 -0.000 0.000 0.262 224 T C 0.361 175.040 174.700 -0.035 0.000 0.920 224 T CA -0.312 61.774 62.100 -0.023 0.000 1.062 224 T CB 1.516 70.347 68.868 -0.062 0.000 1.390 224 T HN 0.586 nan 8.240 nan 0.000 0.549 225 Q N 0.017 119.756 119.800 -0.102 0.000 2.172 225 Q HA 0.026 4.366 4.340 -0.000 0.000 0.200 225 Q C -0.164 175.761 176.000 -0.125 0.000 0.964 225 Q CA 0.860 56.591 55.803 -0.120 0.000 0.855 225 Q CB 0.123 28.762 28.738 -0.165 0.000 0.918 225 Q HN 0.596 nan 8.270 nan 0.000 0.444 226 E N 0.068 120.168 120.200 -0.168 0.000 2.586 226 E HA -0.177 4.172 4.350 -0.000 0.000 0.259 226 E C -0.611 175.685 176.600 -0.507 0.000 1.107 226 E CA 1.185 57.484 56.400 -0.168 0.000 0.754 226 E CB -2.254 27.536 29.700 0.150 0.000 1.335 226 E HN 0.455 nan 8.360 nan 0.000 0.411 227 S N -2.743 112.413 115.700 -0.907 0.000 2.636 227 S HA 0.729 5.199 4.470 -0.000 0.000 0.268 227 S C -0.323 173.752 174.600 -0.875 0.000 1.159 227 S CA -0.644 56.935 58.200 -1.035 0.000 0.815 227 S CB 1.679 64.739 63.200 -0.233 0.000 1.130 227 S HN 0.693 nan 8.310 nan 0.000 0.471 228 A N 0.804 123.415 122.820 -0.349 0.000 2.548 228 A HA 0.454 4.773 4.320 -0.000 0.000 0.247 228 A C 1.058 178.624 177.584 -0.031 0.000 1.067 228 A CA -0.046 51.982 52.037 -0.016 0.000 0.757 228 A CB -1.615 17.532 19.000 0.244 0.000 0.996 228 A HN 1.593 nan 8.150 nan 0.000 0.504 229 c N 2.112 120.699 118.600 -0.022 0.000 2.769 229 c HA 0.511 5.081 4.570 -0.000 0.000 0.296 229 c C 0.381 174.514 174.090 0.072 0.000 1.538 229 c CA -1.242 55.094 56.329 0.012 0.000 2.178 229 c CB -0.206 42.303 42.510 -0.001 0.000 2.077 229 c HN 0.805 nan 8.230 nan 0.000 0.648 230 N N -0.581 118.167 118.700 0.081 0.000 2.454 230 N HA 0.389 5.129 4.740 -0.000 0.000 0.291 230 N C -1.715 173.961 175.510 0.276 0.000 1.079 230 N CA -0.140 52.988 53.050 0.129 0.000 0.893 230 N CB 1.764 40.126 38.487 -0.208 0.000 1.512 230 N HN 0.752 nan 8.380 nan 0.000 0.497 231 c N 2.547 121.355 118.600 0.347 0.000 2.382 231 c HA 0.659 5.229 4.570 -0.000 0.000 0.327 231 c C 0.493 174.702 174.090 0.198 0.000 1.250 231 c CA -0.796 55.666 56.329 0.222 0.000 1.707 231 c CB 0.206 42.742 42.510 0.044 0.000 2.272 231 c HN 0.669 nan 8.230 nan 0.000 0.506 232 I N 2.028 122.656 120.570 0.097 0.000 2.534 232 I HA 0.567 4.737 4.170 -0.000 0.000 0.288 232 I C 0.833 176.710 176.117 -0.399 0.000 1.077 232 I CA 0.433 61.608 61.300 -0.209 0.000 1.051 232 I CB 1.466 39.431 38.000 -0.059 0.000 1.234 232 I HN 0.949 nan 8.210 nan 0.000 0.425 233 G N 4.615 112.907 108.800 -0.846 0.000 2.258 233 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.274 233 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.274 233 G C 1.018 175.305 174.900 -1.022 0.000 1.021 233 G CA 0.541 45.206 45.100 -0.725 0.000 0.798 233 G HN 2.002 nan 8.290 nan 0.000 0.507 234 G N -1.709 106.460 108.800 -1.052 0.000 2.175 234 G HA2 -0.267 3.692 3.960 -0.000 0.000 0.244 234 G HA3 -0.267 3.692 3.960 -0.000 0.000 0.244 234 G C 0.043 174.437 174.900 -0.843 0.000 0.982 234 G CA 0.341 44.491 45.100 -1.584 0.000 0.641 234 G HN 0.991 nan 8.290 nan 0.000 0.527 235 N N 0.472 118.850 118.700 -0.536 0.000 2.437 235 N HA 0.505 5.245 4.740 -0.000 0.000 0.259 235 N C -0.214 175.118 175.510 -0.297 0.000 0.983 235 N CA 0.112 52.916 53.050 -0.410 0.000 0.937 235 N CB 1.321 39.619 38.487 -0.316 0.000 1.122 235 N HN 0.245 nan 8.380 nan 0.000 0.499 236 c N 2.610 121.003 118.600 -0.345 0.000 2.355 236 c HA 0.499 5.069 4.570 -0.000 0.000 0.332 236 c C -0.241 173.658 174.090 -0.318 0.000 1.255 236 c CA -0.766 55.458 56.329 -0.176 0.000 1.792 236 c CB -0.754 41.690 42.510 -0.110 0.000 2.300 236 c HN 0.573 nan 8.230 nan 0.000 0.515 237 Y N 2.239 122.515 120.300 -0.040 0.000 2.364 237 Y HA 0.688 5.238 4.550 -0.000 0.000 0.340 237 Y C -0.122 175.798 175.900 0.032 0.000 0.975 237 Y CA -0.727 57.365 58.100 -0.013 0.000 1.089 237 Y CB 1.292 39.721 38.460 -0.053 0.000 1.192 237 Y HN 0.539 nan 8.280 nan 0.000 0.454 238 L N 4.920 126.248 121.223 0.174 0.000 2.410 238 L HA 0.548 4.888 4.340 -0.000 0.000 0.270 238 L C -1.052 175.767 176.870 -0.085 0.000 0.983 238 L CA -0.820 54.044 54.840 0.039 0.000 0.822 238 L CB 1.759 43.776 42.059 -0.071 0.000 1.285 238 L HN 0.708 nan 8.230 nan 0.000 0.409 239 M N 6.333 125.761 119.600 -0.286 0.000 2.249 239 M HA 0.527 5.007 4.480 -0.000 0.000 0.351 239 M C -0.962 175.101 176.300 -0.394 0.000 1.180 239 M CA -0.360 54.488 55.300 -0.754 0.000 1.127 239 M CB 0.855 33.038 32.600 -0.695 0.000 1.546 239 M HN 0.737 nan 8.290 nan 0.000 0.461 240 I N 0.286 120.638 120.570 -0.364 0.000 3.095 240 I HA 0.764 4.933 4.170 -0.000 0.000 0.310 240 I C -0.978 175.115 176.117 -0.041 0.000 1.196 240 I CA -0.601 60.617 61.300 -0.137 0.000 0.985 240 I CB 2.574 40.538 38.000 -0.060 0.000 1.250 240 I HN 0.611 nan 8.210 nan 0.000 0.446 241 T N 0.697 115.273 114.554 0.036 0.000 2.816 241 T HA 0.510 4.860 4.350 -0.000 0.000 0.299 241 T C -2.158 172.527 174.700 -0.025 0.000 1.230 241 T CA -0.218 61.928 62.100 0.075 0.000 1.007 241 T CB 1.886 70.775 68.868 0.035 0.000 1.289 241 T HN 0.910 nan 8.240 nan 0.000 0.508 242 D N -0.734 119.591 120.400 -0.126 0.000 2.769 242 D HA 0.627 5.267 4.640 -0.000 0.000 0.219 242 D C -0.287 175.899 176.300 -0.191 0.000 1.245 242 D CA 0.989 54.817 54.000 -0.287 0.000 0.801 242 D CB 1.715 42.012 40.800 -0.839 0.000 1.598 242 D HN 1.079 nan 8.370 nan 0.000 0.485 243 G N 0.653 109.371 108.800 -0.136 0.000 2.346 243 G HA2 0.309 4.269 3.960 -0.000 0.000 0.294 243 G HA3 0.309 4.269 3.960 -0.000 0.000 0.294 243 G C -1.203 173.653 174.900 -0.074 0.000 1.294 243 G CA -0.170 44.871 45.100 -0.098 0.000 0.962 243 G HN 0.588 nan 8.290 nan 0.000 0.508 244 S N -0.111 115.551 115.700 -0.063 0.000 2.499 244 S HA 0.561 5.030 4.470 -0.000 0.000 0.275 244 S C 1.693 176.297 174.600 0.008 0.000 1.257 244 S CA 0.845 59.029 58.200 -0.026 0.000 1.050 244 S CB 1.005 64.199 63.200 -0.010 0.000 0.937 244 S HN 2.097 nan 8.310 nan 0.000 0.490 245 A N 4.359 127.202 122.820 0.037 0.000 2.076 245 A HA -0.024 4.295 4.320 -0.000 0.000 0.220 245 A C 2.146 179.793 177.584 0.105 0.000 1.160 245 A CA 1.946 54.043 52.037 0.099 0.000 0.653 245 A CB -0.572 18.453 19.000 0.041 0.000 0.801 245 A HN 0.753 nan 8.150 nan 0.000 0.455 246 S N -2.033 113.689 115.700 0.036 0.000 2.511 246 S HA 0.382 4.852 4.470 -0.000 0.000 0.214 246 S C 1.077 175.640 174.600 -0.062 0.000 0.997 246 S CA 0.375 58.555 58.200 -0.033 0.000 0.908 246 S CB 0.407 63.588 63.200 -0.033 0.000 0.803 246 S HN 0.815 nan 8.310 nan 0.000 0.504 247 G N 0.973 109.782 108.800 0.015 0.000 3.340 247 G HA2 0.475 4.434 3.960 -0.000 0.000 0.176 247 G HA3 0.475 4.434 3.960 -0.000 0.000 0.176 247 G C -0.805 174.161 174.900 0.110 0.000 1.103 247 G CA -0.574 44.560 45.100 0.057 0.000 0.779 247 G HN 0.127 nan 8.290 nan 0.000 0.673 248 I N 1.737 122.365 120.570 0.096 0.000 2.556 248 I HA 0.367 4.537 4.170 -0.000 0.000 0.284 248 I C -0.186 175.820 176.117 -0.185 0.000 1.114 248 I CA 0.177 61.496 61.300 0.031 0.000 1.418 248 I CB 0.606 38.643 38.000 0.062 0.000 1.394 248 I HN 0.053 nan 8.210 nan 0.000 0.552 249 S N 5.412 120.875 115.700 -0.395 0.000 2.496 249 S HA 0.181 4.651 4.470 -0.000 0.000 0.221 249 S C -0.141 174.385 174.600 -0.122 0.000 1.260 249 S CA -0.698 57.304 58.200 -0.330 0.000 1.181 249 S CB 0.720 63.593 63.200 -0.545 0.000 1.136 249 S HN 0.601 nan 8.310 nan 0.000 0.467 250 E N 2.452 122.673 120.200 0.035 0.000 2.105 250 E HA 0.283 4.633 4.350 -0.000 0.000 0.285 250 E C 0.463 177.184 176.600 0.202 0.000 1.055 250 E CA -0.588 55.883 56.400 0.118 0.000 0.843 250 E CB 0.355 30.136 29.700 0.136 0.000 1.067 250 E HN 0.763 nan 8.360 nan 0.000 0.398 251 C N 4.041 123.427 119.300 0.143 0.000 2.580 251 C HA 0.617 5.076 4.460 -0.000 0.000 0.371 251 C C 0.040 175.084 174.990 0.091 0.000 1.308 251 C CA -0.629 58.456 59.018 0.112 0.000 2.428 251 C CB 0.172 27.918 27.740 0.010 0.000 2.529 251 C HN 0.851 nan 8.230 nan 0.000 0.657 252 R N 0.556 121.041 120.500 -0.025 0.000 2.855 252 R HA 0.691 5.031 4.340 -0.000 0.000 0.266 252 R C -1.769 174.363 176.300 -0.281 0.000 1.034 252 R CA -0.482 55.580 56.100 -0.063 0.000 0.944 252 R CB 1.365 31.581 30.300 -0.139 0.000 1.219 252 R HN 0.687 nan 8.270 nan 0.000 0.474 253 F N 1.069 120.939 119.950 -0.134 0.000 2.507 253 F HA 0.463 4.989 4.527 -0.000 0.000 0.325 253 F C -0.203 175.469 175.800 -0.214 0.000 1.116 253 F CA -0.768 57.158 58.000 -0.122 0.000 0.930 253 F CB 1.573 40.548 39.000 -0.040 0.000 1.146 253 F HN 0.031 nan 8.300 nan 0.000 0.447 254 L N 3.257 124.427 121.223 -0.089 0.000 2.325 254 L HA 0.505 4.844 4.340 -0.000 0.000 0.279 254 L C -0.320 176.457 176.870 -0.155 0.000 1.054 254 L CA -0.908 53.815 54.840 -0.196 0.000 0.804 254 L CB 1.732 43.612 42.059 -0.299 0.000 1.200 254 L HN 0.525 nan 8.230 nan 0.000 0.436 255 K N 3.878 124.129 120.400 -0.249 0.000 2.339 255 K HA 0.623 4.943 4.320 -0.000 0.000 0.264 255 K C -1.291 175.093 176.600 -0.361 0.000 0.986 255 K CA -0.403 55.608 56.287 -0.459 0.000 0.866 255 K CB 1.008 33.234 32.500 -0.457 0.000 1.103 255 K HN 0.519 nan 8.250 nan 0.000 0.441 256 I N 3.993 124.332 120.570 -0.384 0.000 2.436 256 I HA 0.410 4.580 4.170 -0.000 0.000 0.289 256 I C -0.453 175.477 176.117 -0.312 0.000 1.010 256 I CA -0.910 60.223 61.300 -0.278 0.000 1.098 256 I CB 2.012 39.889 38.000 -0.205 0.000 1.266 256 I HN 0.520 nan 8.210 nan 0.000 0.434 257 R N 5.345 125.670 120.500 -0.292 0.000 2.439 257 R HA 0.340 4.680 4.340 -0.000 0.000 0.310 257 R C -0.539 175.535 176.300 -0.377 0.000 0.955 257 R CA -0.328 55.573 56.100 -0.332 0.000 0.853 257 R CB 0.950 31.074 30.300 -0.293 0.000 1.171 257 R HN 0.692 nan 8.270 nan 0.000 0.449 258 E N 2.834 122.708 120.200 -0.543 0.000 2.269 258 E HA -0.264 4.086 4.350 -0.000 0.000 0.223 258 E C 0.487 176.479 176.600 -1.014 0.000 1.244 258 E CA 0.845 56.608 56.400 -1.061 0.000 0.713 258 E CB -1.099 28.312 29.700 -0.481 0.000 1.178 258 E HN 1.165 nan 8.360 nan 0.000 0.370 259 G N -0.199 108.156 108.800 -0.743 0.000 2.179 259 G HA2 -0.371 3.589 3.960 -0.000 0.000 0.260 259 G HA3 -0.371 3.589 3.960 -0.000 0.000 0.260 259 G C 0.205 175.015 174.900 -0.150 0.000 0.977 259 G CA 0.574 45.506 45.100 -0.280 0.000 0.641 259 G HN 0.316 nan 8.290 nan 0.000 0.533 260 R N -0.636 119.752 120.500 -0.186 0.000 2.686 260 R HA 0.640 4.980 4.340 -0.000 0.000 0.286 260 R C -0.089 176.141 176.300 -0.116 0.000 0.969 260 R CA -0.990 55.044 56.100 -0.110 0.000 0.898 260 R CB 1.528 31.774 30.300 -0.090 0.000 1.183 260 R HN 0.193 nan 8.270 nan 0.000 0.456 261 I N 4.588 125.115 120.570 -0.071 0.000 2.396 261 I HA 0.088 4.258 4.170 -0.000 0.000 0.289 261 I C 1.384 177.456 176.117 -0.074 0.000 1.056 261 I CA 0.288 61.540 61.300 -0.079 0.000 1.365 261 I CB 0.779 38.766 38.000 -0.020 0.000 1.407 261 I HN 0.687 nan 8.210 nan 0.000 0.509 262 I N 2.550 123.051 120.570 -0.115 0.000 4.154 262 I HA 0.437 4.607 4.170 -0.000 0.000 0.334 262 I C 0.255 176.320 176.117 -0.087 0.000 1.371 262 I CA -0.153 61.090 61.300 -0.096 0.000 1.110 262 I CB 0.231 38.160 38.000 -0.117 0.000 1.085 262 I HN 0.434 nan 8.210 nan 0.000 0.398 263 K N 1.527 121.861 120.400 -0.109 0.000 2.578 263 K HA 0.417 4.736 4.320 -0.000 0.000 0.269 263 K C -1.479 175.028 176.600 -0.156 0.000 0.941 263 K CA -0.450 55.774 56.287 -0.106 0.000 0.847 263 K CB 2.333 34.775 32.500 -0.096 0.000 1.397 263 K HN 0.119 nan 8.250 nan 0.000 0.422 264 E N 3.067 123.143 120.200 -0.206 0.000 2.191 264 E HA 0.424 4.774 4.350 -0.000 0.000 0.278 264 E C -0.739 175.493 176.600 -0.614 0.000 0.972 264 E CA -0.613 55.542 56.400 -0.407 0.000 0.804 264 E CB 1.839 31.259 29.700 -0.467 0.000 1.110 264 E HN 0.326 nan 8.360 nan 0.000 0.394 265 I N 3.492 123.732 120.570 -0.550 0.000 2.418 265 I HA 0.290 4.460 4.170 -0.000 0.000 0.287 265 I C -1.088 174.809 176.117 -0.367 0.000 1.008 265 I CA -0.754 60.322 61.300 -0.373 0.000 1.104 265 I CB 0.771 38.735 38.000 -0.061 0.000 1.264 265 I HN 0.392 nan 8.210 nan 0.000 0.438 266 F N 6.569 126.554 119.950 0.059 0.000 2.361 266 F HA 0.504 5.031 4.527 -0.000 0.000 0.364 266 F C -2.099 173.743 175.800 0.070 0.000 1.117 266 F CA -2.556 55.473 58.000 0.047 0.000 1.071 266 F CB 0.308 39.313 39.000 0.009 0.000 1.188 266 F HN 0.209 nan 8.300 nan 0.000 0.464 267 P HA 0.292 nan 4.420 nan 0.000 0.274 267 P C -0.196 177.194 177.300 0.151 0.000 1.237 267 P CA -0.401 62.815 63.100 0.195 0.000 0.793 267 P CB 0.854 32.696 31.700 0.236 0.000 0.977 268 T N -2.165 112.454 114.554 0.108 0.000 2.940 268 T HA 0.743 5.093 4.350 -0.000 0.000 0.288 268 T C 0.450 175.166 174.700 0.026 0.000 1.045 268 T CA -0.011 62.127 62.100 0.063 0.000 1.018 268 T CB 1.426 70.324 68.868 0.050 0.000 1.151 268 T HN 0.760 nan 8.240 nan 0.000 0.529 269 G N 0.934 109.725 108.800 -0.015 0.000 2.503 269 G HA2 -0.159 3.800 3.960 -0.000 0.000 0.235 269 G HA3 -0.159 3.800 3.960 -0.000 0.000 0.235 269 G C -0.280 174.583 174.900 -0.062 0.000 1.179 269 G CA -0.352 44.703 45.100 -0.074 0.000 0.944 269 G HN 0.866 nan 8.290 nan 0.000 0.580 270 R N 1.647 122.091 120.500 -0.094 0.000 2.609 270 R HA 0.309 4.649 4.340 -0.000 0.000 0.271 270 R C 1.498 177.805 176.300 0.011 0.000 1.403 270 R CA 0.844 56.909 56.100 -0.058 0.000 1.138 270 R CB -0.413 29.832 30.300 -0.092 0.000 1.142 270 R HN 1.250 nan 8.270 nan 0.000 0.559 271 V N 0.855 120.786 119.914 0.028 0.000 3.528 271 V HA 0.133 4.253 4.120 -0.000 0.000 0.294 271 V C 2.002 178.146 176.094 0.083 0.000 1.404 271 V CA -0.059 62.283 62.300 0.071 0.000 1.065 271 V CB -0.009 31.859 31.823 0.074 0.000 0.904 271 V HN 0.437 nan 8.190 nan 0.000 0.435 272 K N 0.958 121.399 120.400 0.069 0.000 2.071 272 K HA -0.261 4.059 4.320 -0.000 0.000 0.217 272 K C 0.593 177.326 176.600 0.221 0.000 1.054 272 K CA 2.438 58.784 56.287 0.100 0.000 0.937 272 K CB -0.193 32.319 32.500 0.021 0.000 0.719 272 K HN 0.799 nan 8.250 nan 0.000 0.454 273 H N -1.370 117.800 119.070 0.167 0.000 3.240 273 H HA 0.204 4.760 4.556 -0.000 0.000 0.329 273 H C -1.835 173.557 175.328 0.107 0.000 1.024 273 H CA -0.654 55.490 56.048 0.161 0.000 1.487 273 H CB 1.685 31.573 29.762 0.210 0.000 1.909 273 H HN -0.022 nan 8.280 nan 0.000 0.465 274 T N 5.331 120.078 114.554 0.321 0.000 3.011 274 T HA 0.280 4.630 4.350 -0.000 0.000 0.303 274 T C -1.000 173.810 174.700 0.183 0.000 0.997 274 T CA -0.967 61.268 62.100 0.224 0.000 1.007 274 T CB 1.474 70.430 68.868 0.147 0.000 1.017 274 T HN 0.613 nan 8.240 nan 0.000 0.443 275 E N 1.378 121.666 120.200 0.147 0.000 2.416 275 E HA 0.485 4.835 4.350 -0.000 0.000 0.273 275 E C -0.893 175.719 176.600 0.020 0.000 0.935 275 E CA -1.294 55.155 56.400 0.082 0.000 0.784 275 E CB 1.633 31.400 29.700 0.113 0.000 1.301 275 E HN 0.629 nan 8.360 nan 0.000 0.454 276 E N -0.183 120.015 120.200 -0.004 0.000 2.228 276 E HA -0.201 4.148 4.350 -0.000 0.000 0.213 276 E C -0.716 175.864 176.600 -0.033 0.000 1.282 276 E CA 0.139 56.516 56.400 -0.039 0.000 0.707 276 E CB -1.708 27.936 29.700 -0.092 0.000 1.150 276 E HN 0.405 nan 8.360 nan 0.000 0.362 277 c N 1.102 119.691 118.600 -0.019 0.000 2.634 277 c HA 0.079 4.649 4.570 -0.000 0.000 0.418 277 c C 1.275 175.389 174.090 0.040 0.000 1.373 277 c CA -0.027 56.316 56.329 0.022 0.000 1.756 277 c CB -0.193 42.348 42.510 0.051 0.000 2.589 277 c HN 0.305 nan 8.230 nan 0.000 0.602 278 T N 3.720 118.331 114.554 0.094 0.000 2.753 278 T HA 0.366 4.716 4.350 -0.000 0.000 0.297 278 T C -0.127 174.693 174.700 0.200 0.000 0.981 278 T CA -0.250 61.942 62.100 0.153 0.000 0.956 278 T CB 0.129 69.130 68.868 0.222 0.000 0.936 278 T HN 0.787 nan 8.240 nan 0.000 0.463 279 c N 2.857 121.534 118.600 0.127 0.000 2.493 279 c HA 1.017 5.587 4.570 -0.000 0.000 0.326 279 c C 0.957 175.056 174.090 0.014 0.000 1.200 279 c CA -0.541 55.842 56.329 0.090 0.000 1.739 279 c CB 1.140 43.685 42.510 0.059 0.000 2.300 279 c HN 1.107 nan 8.230 nan 0.000 0.500 280 G N 0.369 109.166 108.800 -0.005 0.000 2.649 280 G HA2 0.658 4.618 3.960 -0.000 0.000 0.290 280 G HA3 0.658 4.618 3.960 -0.000 0.000 0.290 280 G C -1.646 173.183 174.900 -0.117 0.000 1.426 280 G CA -0.493 44.602 45.100 -0.008 0.000 0.794 280 G HN 0.438 nan 8.290 nan 0.000 0.483 281 F N 1.129 121.053 119.950 -0.044 0.000 2.438 281 F HA 0.482 5.009 4.527 -0.001 0.000 0.356 281 F C 1.460 176.878 175.800 -0.638 0.000 1.099 281 F CA 0.250 58.116 58.000 -0.224 0.000 1.185 281 F CB 2.008 40.942 39.000 -0.110 0.000 1.115 281 F HN 0.556 nan 8.300 nan 0.000 0.526 282 A N 2.369 124.852 122.820 -0.561 0.000 2.072 282 A HA 0.285 4.605 4.320 -0.000 0.000 0.216 282 A C 0.683 178.179 177.584 -0.148 0.000 1.156 282 A CA 1.066 52.775 52.037 -0.547 0.000 0.701 282 A CB -0.269 18.552 19.000 -0.299 0.000 0.816 282 A HN 0.735 nan 8.150 nan 0.000 0.458 283 S N -3.041 112.644 115.700 -0.025 0.000 2.660 283 S HA 0.180 4.650 4.470 -0.000 0.000 0.264 283 S C -0.122 174.500 174.600 0.036 0.000 1.131 283 S CA -0.293 57.908 58.200 0.002 0.000 0.846 283 S CB -0.098 63.096 63.200 -0.011 0.000 1.151 283 S HN 0.004 nan 8.310 nan 0.000 0.486 284 N N 0.675 119.365 118.700 -0.017 0.000 2.430 284 N HA -0.030 4.710 4.740 -0.000 0.000 0.186 284 N C 1.136 176.667 175.510 0.035 0.000 1.032 284 N CA 1.234 54.273 53.050 -0.019 0.000 0.893 284 N CB -0.307 38.163 38.487 -0.028 0.000 0.957 284 N HN 0.647 nan 8.380 nan 0.000 0.442 285 K N -0.695 119.721 120.400 0.027 0.000 2.335 285 K HA 0.096 4.416 4.320 -0.000 0.000 0.195 285 K C -0.326 176.264 176.600 -0.015 0.000 1.058 285 K CA 0.602 56.893 56.287 0.007 0.000 0.988 285 K CB 0.574 33.070 32.500 -0.008 0.000 0.880 285 K HN -0.091 nan 8.250 nan 0.000 0.513 286 T N 0.801 115.353 114.554 -0.003 0.000 2.886 286 T HA 0.451 4.801 4.350 -0.000 0.000 0.292 286 T C -0.663 173.971 174.700 -0.110 0.000 1.012 286 T CA -0.607 61.449 62.100 -0.073 0.000 0.982 286 T CB 1.969 70.794 68.868 -0.070 0.000 1.018 286 T HN -0.003 nan 8.240 nan 0.000 0.451 287 I N 2.429 122.847 120.570 -0.253 0.000 2.460 287 I HA 0.452 4.622 4.170 -0.000 0.000 0.298 287 I C 0.135 176.136 176.117 -0.193 0.000 0.989 287 I CA -0.650 60.439 61.300 -0.353 0.000 1.173 287 I CB 1.617 39.275 38.000 -0.570 0.000 1.338 287 I HN 0.555 nan 8.210 nan 0.000 0.456 288 E N 4.532 124.711 120.200 -0.035 0.000 2.317 288 E HA 0.581 4.931 4.350 -0.000 0.000 0.270 288 E C -1.679 174.973 176.600 0.086 0.000 0.885 288 E CA -0.713 55.713 56.400 0.043 0.000 0.760 288 E CB 2.491 32.395 29.700 0.339 0.000 1.227 288 E HN 0.481 nan 8.360 nan 0.000 0.434 289 c N 1.562 120.041 118.600 -0.201 0.000 2.609 289 c HA 0.777 5.347 4.570 -0.000 0.000 0.313 289 c C -0.230 173.604 174.090 -0.427 0.000 1.175 289 c CA -0.785 55.495 56.329 -0.081 0.000 1.434 289 c CB 0.994 43.543 42.510 0.064 0.000 2.005 289 c HN 0.801 nan 8.230 nan 0.000 0.471 290 A N 1.688 124.374 122.820 -0.223 0.000 2.271 290 A HA 0.766 5.086 4.320 -0.000 0.000 0.317 290 A C -0.097 177.476 177.584 -0.019 0.000 1.245 290 A CA -0.185 51.716 52.037 -0.227 0.000 0.857 290 A CB 0.094 18.966 19.000 -0.215 0.000 1.175 290 A HN 1.004 nan 8.150 nan 0.000 0.512 291 c N 0.838 119.441 118.600 0.005 0.000 2.924 291 c HA 0.847 5.417 4.570 -0.000 0.000 0.399 291 c C 0.410 174.511 174.090 0.018 0.000 1.795 291 c CA -0.774 55.571 56.329 0.027 0.000 1.685 291 c CB 1.149 43.690 42.510 0.052 0.000 2.218 291 c HN 0.926 nan 8.230 nan 0.000 0.474 292 R N 1.054 121.561 120.500 0.011 0.000 2.513 292 R HA 0.383 4.723 4.340 -0.000 0.000 0.301 292 R C -1.883 174.402 176.300 -0.025 0.000 0.968 292 R CA -0.091 55.996 56.100 -0.022 0.000 0.872 292 R CB 1.096 31.365 30.300 -0.051 0.000 1.177 292 R HN 0.848 nan 8.270 nan 0.000 0.444 293 D N 3.098 123.448 120.400 -0.083 0.000 2.373 293 D HA 0.079 4.719 4.640 -0.000 0.000 0.227 293 D C -0.284 175.792 176.300 -0.373 0.000 1.091 293 D CA -0.233 53.638 54.000 -0.216 0.000 0.840 293 D CB 1.422 42.176 40.800 -0.077 0.000 1.060 293 D HN 0.634 nan 8.370 nan 0.000 0.502 294 N N 1.687 119.975 118.700 -0.688 0.000 2.336 294 N HA 0.048 4.788 4.740 -0.000 0.000 0.189 294 N C 0.392 175.625 175.510 -0.462 0.000 1.113 294 N CA 0.250 53.033 53.050 -0.445 0.000 0.858 294 N CB 0.534 38.865 38.487 -0.260 0.000 0.970 294 N HN 0.141 nan 8.380 nan 0.000 0.471 295 S N -1.495 113.811 115.700 -0.657 0.000 2.931 295 S HA 0.177 4.647 4.470 -0.000 0.000 0.251 295 S C 0.615 174.912 174.600 -0.505 0.000 1.078 295 S CA -0.079 57.744 58.200 -0.629 0.000 0.835 295 S CB -0.000 62.570 63.200 -1.050 0.000 0.798 295 S HN 0.246 nan 8.310 nan 0.000 0.495 296 Y N 1.703 121.935 120.300 -0.113 0.000 2.522 296 Y HA 0.448 4.998 4.550 -0.000 0.000 0.277 296 Y C 1.194 177.039 175.900 -0.091 0.000 1.104 296 Y CA 0.207 58.266 58.100 -0.069 0.000 1.260 296 Y CB 0.171 38.612 38.460 -0.031 0.000 1.151 296 Y HN 0.197 nan 8.280 nan 0.000 0.539 297 T N -1.321 113.246 114.554 0.022 0.000 2.894 297 T HA 0.649 4.999 4.350 -0.000 0.000 0.309 297 T C 0.159 174.798 174.700 -0.100 0.000 1.208 297 T CA -0.128 61.942 62.100 -0.050 0.000 1.016 297 T CB 1.510 70.354 68.868 -0.040 0.000 1.192 297 T HN 0.015 nan 8.240 nan 0.000 0.491 298 A N 2.570 125.297 122.820 -0.154 0.000 2.275 298 A HA 0.353 4.672 4.320 -0.000 0.000 0.212 298 A C 0.792 178.298 177.584 -0.131 0.000 1.201 298 A CA 0.160 52.112 52.037 -0.142 0.000 0.843 298 A CB -0.181 18.729 19.000 -0.149 0.000 0.873 298 A HN 0.689 nan 8.150 nan 0.000 0.492 299 K N 1.012 121.313 120.400 -0.164 0.000 2.326 299 K HA 0.267 4.586 4.320 -0.000 0.000 0.275 299 K C -0.302 176.289 176.600 -0.013 0.000 1.018 299 K CA -0.253 55.993 56.287 -0.068 0.000 0.962 299 K CB 0.726 33.180 32.500 -0.077 0.000 0.953 299 K HN 0.263 nan 8.250 nan 0.000 0.475 300 R N 3.000 123.513 120.500 0.022 0.000 2.265 300 R HA 0.182 4.522 4.340 -0.000 0.000 0.314 300 R C -2.311 174.055 176.300 0.111 0.000 1.053 300 R CA -1.947 54.182 56.100 0.049 0.000 0.931 300 R CB 0.476 30.805 30.300 0.048 0.000 1.024 300 R HN 0.369 nan 8.270 nan 0.000 0.457 301 P HA -0.023 nan 4.420 nan 0.000 0.269 301 P C -1.011 176.439 177.300 0.251 0.000 1.209 301 P CA 0.282 63.480 63.100 0.164 0.000 0.776 301 P CB 0.379 32.159 31.700 0.133 0.000 0.876 302 F N 2.694 122.770 119.950 0.210 0.000 2.536 302 F HA 0.378 4.905 4.527 -0.000 0.000 0.322 302 F C -0.892 175.159 175.800 0.417 0.000 1.144 302 F CA -0.722 57.441 58.000 0.272 0.000 0.924 302 F CB 1.236 40.426 39.000 0.316 0.000 1.181 302 F HN -0.048 nan 8.300 nan 0.000 0.438 303 V N 5.556 125.503 119.914 0.054 0.000 2.532 303 V HA 0.454 4.574 4.120 -0.000 0.000 0.295 303 V C -0.684 175.457 176.094 0.079 0.000 1.041 303 V CA -0.885 61.524 62.300 0.181 0.000 0.926 303 V CB 1.801 33.704 31.823 0.134 0.000 0.992 303 V HN 0.600 nan 8.190 nan 0.000 0.457 304 K N 4.770 125.274 120.400 0.174 0.000 2.535 304 K HA 0.550 4.870 4.320 -0.000 0.000 0.253 304 K C -1.279 175.285 176.600 -0.059 0.000 0.953 304 K CA -0.454 55.841 56.287 0.013 0.000 0.863 304 K CB 2.231 34.697 32.500 -0.056 0.000 1.111 304 K HN 0.513 nan 8.250 nan 0.000 0.431 305 L N 3.378 124.474 121.223 -0.212 0.000 2.287 305 L HA 0.356 4.696 4.340 -0.000 0.000 0.287 305 L C -0.715 176.002 176.870 -0.255 0.000 1.022 305 L CA -0.663 53.986 54.840 -0.318 0.000 0.814 305 L CB 1.080 42.777 42.059 -0.603 0.000 1.217 305 L HN 0.632 nan 8.230 nan 0.000 0.420 306 N N 4.152 122.746 118.700 -0.177 0.000 2.414 306 N HA 0.074 4.814 4.740 -0.000 0.000 0.256 306 N C 0.531 175.938 175.510 -0.171 0.000 1.029 306 N CA -0.308 52.662 53.050 -0.134 0.000 0.948 306 N CB 1.834 40.285 38.487 -0.061 0.000 1.102 306 N HN 0.570 nan 8.380 nan 0.000 0.496 307 V N 1.006 120.798 119.914 -0.204 0.000 3.623 307 V HA 0.166 4.286 4.120 -0.000 0.000 0.271 307 V C 1.283 177.357 176.094 -0.034 0.000 1.248 307 V CA 0.784 62.941 62.300 -0.238 0.000 1.156 307 V CB -0.447 31.151 31.823 -0.375 0.000 0.870 307 V HN 0.533 nan 8.190 nan 0.000 0.453 308 E N 1.787 121.974 120.200 -0.022 0.000 2.099 308 E HA -0.045 4.305 4.350 -0.000 0.000 0.191 308 E C 2.237 178.845 176.600 0.014 0.000 0.962 308 E CA 1.363 57.770 56.400 0.012 0.000 0.826 308 E CB -0.037 29.668 29.700 0.008 0.000 0.788 308 E HN 0.797 nan 8.360 nan 0.000 0.461 309 T N -1.616 112.939 114.554 0.001 0.000 3.081 309 T HA -0.001 4.349 4.350 -0.000 0.000 0.250 309 T C 0.154 174.861 174.700 0.011 0.000 1.100 309 T CA 0.102 62.207 62.100 0.009 0.000 1.038 309 T CB 0.054 68.927 68.868 0.008 0.000 0.962 309 T HN -0.111 nan 8.240 nan 0.000 0.516 310 D N 2.397 122.799 120.400 0.003 0.000 2.697 310 D HA -0.116 4.524 4.640 -0.000 0.000 0.238 310 D C -0.096 176.198 176.300 -0.009 0.000 1.152 310 D CA 1.474 55.483 54.000 0.015 0.000 0.666 310 D CB -1.661 39.176 40.800 0.063 0.000 1.037 310 D HN 0.819 nan 8.370 nan 0.000 0.423 311 T N -2.877 111.657 114.554 -0.033 0.000 2.887 311 T HA 0.832 5.182 4.350 -0.000 0.000 0.288 311 T C -0.296 174.379 174.700 -0.041 0.000 1.021 311 T CA -0.458 61.636 62.100 -0.010 0.000 1.000 311 T CB 2.831 71.711 68.868 0.019 0.000 1.034 311 T HN 0.335 nan 8.240 nan 0.000 0.467 312 A N 1.575 124.391 122.820 -0.007 0.000 2.449 312 A HA 0.815 5.135 4.320 -0.000 0.000 0.302 312 A C -0.762 176.876 177.584 0.090 0.000 1.048 312 A CA -0.811 51.216 52.037 -0.018 0.000 0.708 312 A CB 1.715 20.642 19.000 -0.122 0.000 1.274 312 A HN 0.974 nan 8.150 nan 0.000 0.410 313 E N 1.298 121.598 120.200 0.166 0.000 2.317 313 E HA 0.733 5.082 4.350 -0.000 0.000 0.270 313 E C -1.687 175.102 176.600 0.316 0.000 0.885 313 E CA -0.561 55.973 56.400 0.223 0.000 0.760 313 E CB 1.678 31.568 29.700 0.317 0.000 1.227 313 E HN 0.598 nan 8.360 nan 0.000 0.434 314 I N 3.231 123.877 120.570 0.126 0.000 2.499 314 I HA 0.514 4.684 4.170 -0.000 0.000 0.288 314 I C -0.443 175.558 176.117 -0.192 0.000 1.048 314 I CA -0.687 60.695 61.300 0.138 0.000 1.062 314 I CB 1.911 39.999 38.000 0.147 0.000 1.238 314 I HN 0.364 nan 8.210 nan 0.000 0.426 315 R N 5.078 125.389 120.500 -0.315 0.000 2.771 315 R HA 0.630 4.969 4.340 -0.000 0.000 0.274 315 R C -1.160 175.076 176.300 -0.106 0.000 0.987 315 R CA -1.129 54.649 56.100 -0.537 0.000 0.908 315 R CB 2.584 32.099 30.300 -1.310 0.000 1.213 315 R HN 0.456 nan 8.270 nan 0.000 0.468 316 L N 2.456 123.639 121.223 -0.066 0.000 2.485 316 L HA 0.123 4.462 4.340 -0.000 0.000 0.275 316 L C 0.641 177.583 176.870 0.121 0.000 1.207 316 L CA 0.448 55.317 54.840 0.049 0.000 0.855 316 L CB 0.159 42.216 42.059 -0.003 0.000 1.114 316 L HN 0.446 nan 8.230 nan 0.000 0.485 317 M N 2.255 121.940 119.600 0.141 0.000 2.246 317 M HA -0.052 4.428 4.480 -0.000 0.000 0.350 317 M C 0.976 177.292 176.300 0.027 0.000 1.406 317 M CA 0.062 55.398 55.300 0.059 0.000 1.089 317 M CB 0.682 33.281 32.600 -0.001 0.000 1.782 317 M HN 0.778 nan 8.290 nan 0.000 0.457 318 c N 2.655 121.257 118.600 0.004 0.000 2.514 318 c HA -0.006 4.564 4.570 -0.000 0.000 0.271 318 c C 1.649 175.743 174.090 0.006 0.000 1.399 318 c CA 0.433 56.770 56.329 0.015 0.000 1.765 318 c CB -0.529 41.988 42.510 0.011 0.000 1.893 318 c HN 0.886 nan 8.230 nan 0.000 0.531 319 T N 1.092 115.610 114.554 -0.061 0.000 2.946 319 T HA -0.033 4.317 4.350 -0.000 0.000 0.311 319 T C 1.226 175.838 174.700 -0.147 0.000 1.063 319 T CA 0.684 62.709 62.100 -0.126 0.000 1.139 319 T CB 0.456 69.190 68.868 -0.223 0.000 0.994 319 T HN 0.772 nan 8.240 nan 0.000 0.547 320 E N 1.933 121.978 120.200 -0.257 0.000 2.427 320 E HA -0.008 4.342 4.350 -0.000 0.000 0.196 320 E C 0.340 176.388 176.600 -0.919 0.000 1.028 320 E CA 0.296 56.375 56.400 -0.535 0.000 0.864 320 E CB -0.105 29.406 29.700 -0.315 0.000 0.813 320 E HN 0.504 nan 8.360 nan 0.000 0.514 321 T N 2.534 116.747 114.554 -0.569 0.000 3.688 321 T HA 0.093 4.443 4.350 -0.000 0.000 0.307 321 T C -0.904 173.525 174.700 -0.451 0.000 1.382 321 T CA -0.419 61.367 62.100 -0.523 0.000 1.136 321 T CB -0.722 67.892 68.868 -0.423 0.000 1.207 321 T HN 0.086 nan 8.240 nan 0.000 0.854 322 Y N 1.452 121.633 120.300 -0.198 0.000 2.620 322 Y HA 0.122 4.672 4.550 -0.000 0.000 0.330 322 Y C 1.257 177.035 175.900 -0.202 0.000 1.186 322 Y CA -1.245 56.750 58.100 -0.175 0.000 1.467 322 Y CB 0.048 38.437 38.460 -0.117 0.000 1.262 322 Y HN 0.448 nan 8.280 nan 0.000 0.550 323 L N 1.346 122.544 121.223 -0.043 0.000 2.585 323 L HA 0.102 4.442 4.340 -0.000 0.000 0.226 323 L C 0.685 177.532 176.870 -0.039 0.000 1.113 323 L CA 0.146 54.925 54.840 -0.102 0.000 0.876 323 L CB 0.009 41.993 42.059 -0.126 0.000 1.072 323 L HN 0.596 nan 8.230 nan 0.000 0.468 324 D N -0.042 120.348 120.400 -0.016 0.000 2.411 324 D HA 0.276 4.916 4.640 -0.000 0.000 0.251 324 D C -0.357 175.928 176.300 -0.024 0.000 1.201 324 D CA 0.353 54.339 54.000 -0.024 0.000 0.996 324 D CB 1.411 42.187 40.800 -0.040 0.000 1.101 324 D HN -0.182 nan 8.370 nan 0.000 0.504 325 T N 1.653 116.186 114.554 -0.036 0.000 3.071 325 T HA 0.403 4.753 4.350 -0.000 0.000 0.311 325 T C -2.540 172.123 174.700 -0.062 0.000 1.042 325 T CA -0.972 61.101 62.100 -0.046 0.000 1.028 325 T CB 2.082 70.918 68.868 -0.053 0.000 1.068 325 T HN 0.133 nan 8.240 nan 0.000 0.451 326 P HA 0.430 nan 4.420 nan 0.000 0.271 326 P C -0.501 176.774 177.300 -0.042 0.000 1.244 326 P CA -0.528 62.540 63.100 -0.052 0.000 0.793 326 P CB 0.528 32.195 31.700 -0.055 0.000 0.984 327 R N -0.364 120.123 120.500 -0.022 0.000 2.663 327 R HA 0.614 4.954 4.340 -0.000 0.000 0.267 327 R C -3.111 173.202 176.300 0.021 0.000 1.038 327 R CA -1.900 54.200 56.100 -0.001 0.000 0.886 327 R CB 0.698 31.026 30.300 0.046 0.000 1.249 327 R HN 0.165 nan 8.270 nan 0.000 0.463 328 P HA 0.177 nan 4.420 nan 0.000 0.293 328 P C -0.875 176.498 177.300 0.122 0.000 1.304 328 P CA -0.353 62.783 63.100 0.059 0.000 0.767 328 P CB 0.374 32.095 31.700 0.035 0.000 1.247 329 D N -0.005 120.447 120.400 0.088 0.000 2.419 329 D HA 0.039 4.678 4.640 -0.000 0.000 0.236 329 D C -0.060 176.285 176.300 0.075 0.000 1.165 329 D CA 0.549 54.584 54.000 0.060 0.000 0.882 329 D CB -0.069 40.749 40.800 0.030 0.000 1.201 329 D HN 0.248 nan 8.370 nan 0.000 0.443 330 D N -0.161 120.200 120.400 -0.065 0.000 2.455 330 D HA 0.307 4.947 4.640 -0.000 0.000 0.241 330 D C 1.539 177.713 176.300 -0.209 0.000 1.138 330 D CA 0.700 54.518 54.000 -0.303 0.000 0.877 330 D CB 0.822 41.444 40.800 -0.296 0.000 1.187 330 D HN 0.587 nan 8.370 nan 0.000 0.451 331 G N 1.637 110.242 108.800 -0.325 0.000 2.179 331 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.260 331 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.260 331 G C 0.991 175.951 174.900 0.100 0.000 0.977 331 G CA 0.739 45.795 45.100 -0.073 0.000 0.641 331 G HN 0.623 nan 8.290 nan 0.000 0.533 332 S N -0.555 115.252 115.700 0.179 0.000 2.593 332 S HA 0.463 4.932 4.470 -0.000 0.000 0.217 332 S C 0.879 175.543 174.600 0.107 0.000 0.966 332 S CA -0.016 58.255 58.200 0.119 0.000 0.914 332 S CB 0.011 63.264 63.200 0.090 0.000 0.776 332 S HN 0.501 nan 8.310 nan 0.000 0.523 333 I N 4.041 124.706 120.570 0.158 0.000 2.322 333 I HA 0.168 4.338 4.170 -0.000 0.000 0.292 333 I C 0.848 176.989 176.117 0.041 0.000 1.060 333 I CA -0.400 60.913 61.300 0.022 0.000 1.309 333 I CB 0.826 38.731 38.000 -0.159 0.000 1.415 333 I HN 0.247 nan 8.210 nan 0.000 0.492 334 T N 2.713 117.274 114.554 0.012 0.000 2.816 334 T HA 0.718 5.068 4.350 -0.000 0.000 0.282 334 T C 0.520 175.218 174.700 -0.003 0.000 0.993 334 T CA 0.053 62.159 62.100 0.009 0.000 0.994 334 T CB 1.654 70.523 68.868 0.002 0.000 1.025 334 T HN 1.032 nan 8.240 nan 0.000 0.529 335 G N 1.424 110.222 108.800 -0.003 0.000 2.685 335 G HA2 0.137 4.097 3.960 -0.000 0.000 0.387 335 G HA3 0.137 4.097 3.960 -0.000 0.000 0.387 335 G C -2.809 172.087 174.900 -0.007 0.000 1.324 335 G CA -0.480 44.614 45.100 -0.010 0.000 0.878 335 G HN 0.901 nan 8.290 nan 0.000 0.527 336 P HA 0.467 nan 4.420 nan 0.000 0.317 336 P C 1.370 178.663 177.300 -0.011 0.000 1.307 336 P CA 0.170 63.264 63.100 -0.010 0.000 0.749 336 P CB 0.198 31.888 31.700 -0.016 0.000 1.377 337 c N -0.273 118.321 118.600 -0.010 0.000 2.403 337 c HA -0.100 4.470 4.570 -0.000 0.000 0.279 337 c C 2.280 176.353 174.090 -0.027 0.000 1.269 337 c CA 1.236 57.560 56.329 -0.008 0.000 1.774 337 c CB -1.440 41.069 42.510 -0.002 0.000 1.993 337 c HN 0.622 nan 8.230 nan 0.000 0.496 338 E N 0.877 121.051 120.200 -0.044 0.000 2.427 338 E HA 0.019 4.369 4.350 -0.000 0.000 0.196 338 E C 0.665 177.228 176.600 -0.061 0.000 1.028 338 E CA 0.256 56.618 56.400 -0.063 0.000 0.864 338 E CB -0.405 29.249 29.700 -0.077 0.000 0.813 338 E HN 0.457 nan 8.360 nan 0.000 0.514 339 S N 2.401 118.069 115.700 -0.053 0.000 2.560 339 S HA 0.055 4.525 4.470 -0.000 0.000 0.284 339 S C 0.997 175.549 174.600 -0.080 0.000 1.327 339 S CA -0.465 57.698 58.200 -0.061 0.000 1.055 339 S CB 0.702 63.872 63.200 -0.051 0.000 0.868 339 S HN 0.193 nan 8.310 nan 0.000 0.506 340 N N 2.446 121.100 118.700 -0.077 0.000 2.080 340 N HA -0.049 4.691 4.740 -0.000 0.000 0.189 340 N C 1.823 177.254 175.510 -0.131 0.000 1.036 340 N CA 1.548 54.551 53.050 -0.078 0.000 0.846 340 N CB -0.573 37.892 38.487 -0.036 0.000 1.015 340 N HN 0.702 nan 8.380 nan 0.000 0.423 341 G N -0.120 108.599 108.800 -0.135 0.000 2.789 341 G HA2 0.042 4.002 3.960 -0.000 0.000 0.207 341 G HA3 0.042 4.002 3.960 -0.000 0.000 0.207 341 G C 0.181 175.040 174.900 -0.068 0.000 1.153 341 G CA 0.023 45.075 45.100 -0.081 0.000 0.847 341 G HN 0.130 nan 8.290 nan 0.000 0.615 342 D N -0.277 120.068 120.400 -0.091 0.000 2.326 342 D HA 0.396 5.036 4.640 -0.000 0.000 0.248 342 D C -0.009 176.243 176.300 -0.080 0.000 1.001 342 D CA -0.531 53.429 54.000 -0.068 0.000 0.961 342 D CB 1.479 42.249 40.800 -0.050 0.000 1.183 342 D HN 0.054 nan 8.370 nan 0.000 0.502 343 K N -0.177 120.189 120.400 -0.057 0.000 2.975 343 K HA -0.198 4.122 4.320 -0.000 0.000 0.257 343 K C 1.122 177.677 176.600 -0.074 0.000 1.005 343 K CA 0.567 56.820 56.287 -0.058 0.000 0.738 343 K CB -1.197 31.274 32.500 -0.049 0.000 1.236 343 K HN 0.613 nan 8.250 nan 0.000 0.483 344 G N 0.439 109.195 108.800 -0.073 0.000 2.572 344 G HA2 -0.099 3.860 3.960 -0.000 0.000 0.216 344 G HA3 -0.099 3.860 3.960 -0.000 0.000 0.216 344 G C 0.344 175.175 174.900 -0.114 0.000 1.133 344 G CA 0.488 45.537 45.100 -0.085 0.000 0.791 344 G HN 0.436 nan 8.290 nan 0.000 0.538 345 S N -0.150 115.485 115.700 -0.108 0.000 2.562 345 S HA 0.591 5.061 4.470 -0.000 0.000 0.275 345 S C 0.460 174.991 174.600 -0.116 0.000 1.281 345 S CA 0.472 58.590 58.200 -0.137 0.000 1.045 345 S CB 1.162 64.293 63.200 -0.115 0.000 0.962 345 S HN 1.711 nan 8.310 nan 0.000 0.503 346 G N 1.625 110.348 108.800 -0.128 0.000 2.756 346 G HA2 0.438 4.397 3.960 -0.000 0.000 0.678 346 G HA3 0.438 4.397 3.960 -0.000 0.000 0.678 346 G C -0.029 174.810 174.900 -0.101 0.000 1.349 346 G CA -0.379 44.662 45.100 -0.098 0.000 0.847 346 G HN 2.307 nan 8.290 nan 0.000 0.548 347 G N -1.519 107.239 108.800 -0.071 0.000 2.315 347 G HA2 0.660 4.620 3.960 -0.000 0.000 0.294 347 G HA3 0.660 4.620 3.960 -0.000 0.000 0.294 347 G C -1.482 173.408 174.900 -0.016 0.000 1.300 347 G CA 0.195 45.258 45.100 -0.061 0.000 0.843 347 G HN 1.891 nan 8.290 nan 0.000 0.527 348 I N -0.373 120.184 120.570 -0.022 0.000 2.841 348 I HA 0.508 4.678 4.170 -0.000 0.000 0.298 348 I C -0.434 175.599 176.117 -0.141 0.000 1.304 348 I CA -0.969 60.336 61.300 0.008 0.000 1.019 348 I CB 2.219 40.248 38.000 0.049 0.000 1.282 348 I HN 0.656 nan 8.210 nan 0.000 0.432 349 K N 3.840 123.957 120.400 -0.471 0.000 2.326 349 K HA 0.536 4.856 4.320 -0.000 0.000 0.275 349 K C -0.387 176.137 176.600 -0.128 0.000 1.018 349 K CA -0.050 55.956 56.287 -0.467 0.000 0.962 349 K CB 1.016 32.928 32.500 -0.980 0.000 0.953 349 K HN 0.758 nan 8.250 nan 0.000 0.475 350 G N 1.554 110.350 108.800 -0.007 0.000 2.542 350 G HA2 0.504 4.464 3.960 -0.000 0.000 0.311 350 G HA3 0.504 4.464 3.960 -0.000 0.000 0.311 350 G C -0.546 174.462 174.900 0.181 0.000 1.298 350 G CA -0.945 44.214 45.100 0.098 0.000 0.973 350 G HN 0.734 nan 8.290 nan 0.000 0.487 351 G N -0.661 108.259 108.800 0.201 0.000 2.483 351 G HA2 0.518 4.478 3.960 -0.000 0.000 0.248 351 G HA3 0.518 4.478 3.960 -0.000 0.000 0.248 351 G C -1.154 173.929 174.900 0.305 0.000 1.248 351 G CA -0.098 45.133 45.100 0.218 0.000 0.838 351 G HN 0.936 nan 8.290 nan 0.000 0.566 352 F N 1.869 121.846 119.950 0.045 0.000 2.651 352 F HA 0.522 5.049 4.527 -0.001 0.000 0.327 352 F C -1.501 174.230 175.800 -0.115 0.000 1.133 352 F CA -1.075 56.864 58.000 -0.101 0.000 1.076 352 F CB 1.126 40.072 39.000 -0.091 0.000 1.315 352 F HN 0.645 nan 8.300 nan 0.000 0.499 353 V N 5.391 124.865 119.914 -0.733 0.000 3.120 353 V HA 0.527 4.646 4.120 -0.000 0.000 0.303 353 V C -1.616 174.106 176.094 -0.619 0.000 1.238 353 V CA -0.547 61.378 62.300 -0.626 0.000 1.008 353 V CB 2.450 34.178 31.823 -0.159 0.000 1.064 353 V HN 0.869 nan 8.190 nan 0.000 0.434 354 H N 3.240 122.146 119.070 -0.273 0.000 2.473 354 H HA 0.546 5.102 4.556 -0.000 0.000 0.327 354 H C -0.293 175.093 175.328 0.097 0.000 1.105 354 H CA -0.159 55.848 56.048 -0.068 0.000 1.280 354 H CB 1.385 31.113 29.762 -0.056 0.000 1.450 354 H HN 0.615 nan 8.280 nan 0.000 0.492 355 Q N 3.239 123.242 119.800 0.337 0.000 2.400 355 Q HA 0.294 4.633 4.340 -0.000 0.000 0.255 355 Q C -0.796 175.360 176.000 0.259 0.000 1.008 355 Q CA -0.855 55.145 55.803 0.328 0.000 0.841 355 Q CB 0.472 29.539 28.738 0.549 0.000 1.220 355 Q HN 0.622 nan 8.270 nan 0.000 0.474 356 R N 3.939 124.549 120.500 0.184 0.000 2.215 356 R HA 0.404 4.743 4.340 -0.000 0.000 0.336 356 R C -0.422 175.947 176.300 0.115 0.000 0.996 356 R CA -0.009 56.171 56.100 0.134 0.000 0.847 356 R CB 1.024 31.374 30.300 0.084 0.000 1.127 356 R HN 0.498 nan 8.270 nan 0.000 0.465 357 M N 0.609 120.281 119.600 0.120 0.000 2.706 357 M HA 0.358 4.838 4.480 -0.000 0.000 0.304 357 M C 1.302 177.639 176.300 0.062 0.000 1.217 357 M CA -0.403 54.953 55.300 0.094 0.000 0.922 357 M CB 1.620 34.285 32.600 0.110 0.000 1.637 357 M HN 0.684 nan 8.290 nan 0.000 0.492 358 A N 0.010 122.856 122.820 0.044 0.000 1.873 358 A HA -0.115 4.205 4.320 -0.000 0.000 0.218 358 A C 1.585 179.185 177.584 0.027 0.000 1.193 358 A CA 2.183 54.237 52.037 0.027 0.000 0.629 358 A CB -0.477 18.534 19.000 0.018 0.000 0.826 358 A HN 0.685 nan 8.150 nan 0.000 0.447 359 S N -1.247 114.471 115.700 0.030 0.000 2.751 359 S HA 0.377 4.847 4.470 -0.000 0.000 0.247 359 S C -0.289 174.335 174.600 0.039 0.000 1.103 359 S CA -0.395 57.822 58.200 0.027 0.000 1.090 359 S CB -0.006 63.204 63.200 0.016 0.000 0.928 359 S HN 0.558 nan 8.310 nan 0.000 0.502 360 K N 1.147 121.584 120.400 0.062 0.000 2.578 360 K HA 0.502 4.822 4.320 -0.000 0.000 0.269 360 K C -2.223 174.460 176.600 0.138 0.000 0.941 360 K CA -0.578 55.765 56.287 0.093 0.000 0.847 360 K CB 1.703 34.252 32.500 0.080 0.000 1.397 360 K HN 0.243 nan 8.250 nan 0.000 0.422 361 I N 1.815 122.489 120.570 0.174 0.000 2.534 361 I HA 0.504 4.674 4.170 -0.000 0.000 0.288 361 I C -0.604 175.634 176.117 0.203 0.000 1.077 361 I CA -0.404 61.011 61.300 0.191 0.000 1.051 361 I CB 1.850 39.939 38.000 0.147 0.000 1.234 361 I HN 0.694 nan 8.210 nan 0.000 0.425 362 G N 6.622 115.527 108.800 0.175 0.000 2.356 362 G HA2 0.588 4.548 3.960 -0.000 0.000 0.322 362 G HA3 0.588 4.548 3.960 -0.000 0.000 0.322 362 G C -0.930 173.874 174.900 -0.160 0.000 1.125 362 G CA -0.651 44.300 45.100 -0.250 0.000 0.885 362 G HN 0.615 nan 8.290 nan 0.000 0.467 363 R N 0.937 121.238 120.500 -0.333 0.000 2.393 363 R HA 0.346 4.685 4.340 -0.000 0.000 0.315 363 R C -1.410 174.621 176.300 -0.448 0.000 0.952 363 R CA -0.520 55.462 56.100 -0.197 0.000 0.842 363 R CB 1.949 32.294 30.300 0.075 0.000 1.163 363 R HN 0.560 nan 8.270 nan 0.000 0.450 364 W N 2.782 123.823 121.300 -0.432 0.000 2.573 364 W HA 0.452 5.112 4.660 -0.000 0.000 0.326 364 W C -0.562 175.750 176.519 -0.344 0.000 1.049 364 W CA -0.247 56.880 57.345 -0.363 0.000 1.220 364 W CB 1.093 30.275 29.460 -0.462 0.000 1.373 364 W HN 0.441 nan 8.180 nan 0.000 0.507 365 Y N 0.840 121.284 120.300 0.241 0.000 2.588 365 Y HA 0.594 5.144 4.550 -0.000 0.000 0.343 365 Y C 0.155 176.172 175.900 0.195 0.000 1.065 365 Y CA -1.273 56.958 58.100 0.218 0.000 1.038 365 Y CB 2.267 40.799 38.460 0.119 0.000 1.297 365 Y HN 0.311 nan 8.280 nan 0.000 0.467 366 S N 1.414 117.310 115.700 0.326 0.000 2.599 366 S HA 0.971 5.441 4.470 -0.000 0.000 0.287 366 S C -1.142 173.571 174.600 0.188 0.000 1.105 366 S CA -1.014 57.339 58.200 0.256 0.000 0.899 366 S CB 2.906 66.199 63.200 0.154 0.000 1.100 366 S HN 0.885 nan 8.310 nan 0.000 0.482 367 R N -0.645 119.965 120.500 0.183 0.000 2.663 367 R HA 0.585 4.925 4.340 -0.000 0.000 0.267 367 R C -0.611 175.755 176.300 0.110 0.000 1.038 367 R CA -0.679 55.475 56.100 0.090 0.000 0.886 367 R CB 0.412 30.686 30.300 -0.044 0.000 1.249 367 R HN 0.790 nan 8.270 nan 0.000 0.463 368 T N -0.133 114.460 114.554 0.066 0.000 2.856 368 T HA 0.019 4.369 4.350 -0.000 0.000 0.329 368 T C 1.007 175.749 174.700 0.070 0.000 1.094 368 T CA -0.278 61.857 62.100 0.058 0.000 1.112 368 T CB 0.386 69.263 68.868 0.017 0.000 1.009 368 T HN 0.593 nan 8.240 nan 0.000 0.550 369 M N 1.144 120.781 119.600 0.062 0.000 2.236 369 M HA 0.189 4.668 4.480 -0.000 0.000 0.266 369 M C 1.454 177.779 176.300 0.041 0.000 1.070 369 M CA 0.856 56.194 55.300 0.063 0.000 1.137 369 M CB -0.603 32.026 32.600 0.048 0.000 1.378 369 M HN 0.816 nan 8.290 nan 0.000 0.426 370 S N -0.110 115.604 115.700 0.023 0.000 2.565 370 S HA 0.154 4.624 4.470 -0.000 0.000 0.274 370 S C 1.003 175.602 174.600 -0.001 0.000 1.309 370 S CA -0.370 57.834 58.200 0.008 0.000 1.043 370 S CB 0.761 63.960 63.200 -0.003 0.000 0.939 370 S HN 0.327 nan 8.310 nan 0.000 0.504 371 K N 2.239 122.638 120.400 -0.002 0.000 2.296 371 K HA 0.013 4.332 4.320 -0.000 0.000 0.200 371 K C 1.198 177.786 176.600 -0.020 0.000 1.048 371 K CA 1.101 57.385 56.287 -0.005 0.000 0.966 371 K CB 0.015 32.517 32.500 0.003 0.000 0.754 371 K HN 0.580 nan 8.250 nan 0.000 0.466 372 T N -0.008 114.530 114.554 -0.028 0.000 2.978 372 T HA 0.129 4.479 4.350 -0.000 0.000 0.248 372 T C 0.260 174.921 174.700 -0.064 0.000 1.018 372 T CA 0.262 62.338 62.100 -0.041 0.000 1.026 372 T CB 0.573 69.423 68.868 -0.031 0.000 1.032 372 T HN -0.017 nan 8.240 nan 0.000 0.485 373 K N 1.216 121.577 120.400 -0.065 0.000 2.350 373 K HA 0.507 4.827 4.320 -0.000 0.000 0.241 373 K C -0.521 175.999 176.600 -0.133 0.000 0.994 373 K CA -0.842 55.388 56.287 -0.096 0.000 0.839 373 K CB 1.872 34.339 32.500 -0.055 0.000 1.244 373 K HN -0.111 nan 8.250 nan 0.000 0.443 374 R N 1.727 122.083 120.500 -0.240 0.000 4.496 374 R HA 0.222 4.561 4.340 -0.000 0.000 0.211 374 R C -0.429 175.813 176.300 -0.096 0.000 1.738 374 R CA 0.037 55.933 56.100 -0.339 0.000 1.528 374 R CB -0.049 29.640 30.300 -1.018 0.000 1.414 374 R HN 0.219 nan 8.270 nan 0.000 0.812 375 M N 0.555 120.147 119.600 -0.014 0.000 2.327 375 M HA 0.403 4.883 4.480 -0.000 0.000 0.298 375 M C 0.404 176.735 176.300 0.052 0.000 1.065 375 M CA -0.568 54.762 55.300 0.050 0.000 0.916 375 M CB 1.690 34.313 32.600 0.038 0.000 1.630 375 M HN 0.541 nan 8.290 nan 0.000 0.442 376 G N 2.730 111.572 108.800 0.070 0.000 2.829 376 G HA2 0.018 3.978 3.960 -0.000 0.000 0.628 376 G HA3 0.018 3.978 3.960 -0.000 0.000 0.628 376 G C -1.242 173.698 174.900 0.068 0.000 1.412 376 G CA -0.609 44.526 45.100 0.059 0.000 0.864 376 G HN 0.771 nan 8.290 nan 0.000 0.544 377 M N 0.536 120.165 119.600 0.050 0.000 2.298 377 M HA 0.611 5.091 4.480 -0.000 0.000 0.255 377 M C -0.006 176.305 176.300 0.017 0.000 1.021 377 M CA 0.535 55.867 55.300 0.053 0.000 0.968 377 M CB 1.435 34.063 32.600 0.047 0.000 2.037 377 M HN 1.854 nan 8.290 nan 0.000 0.478 378 G N 3.043 111.894 108.800 0.086 0.000 2.410 378 G HA2 0.660 4.620 3.960 -0.000 0.000 0.330 378 G HA3 0.660 4.620 3.960 -0.000 0.000 0.330 378 G C -1.917 173.004 174.900 0.035 0.000 1.142 378 G CA -0.624 44.484 45.100 0.013 0.000 0.902 378 G HN 0.743 nan 8.290 nan 0.000 0.491 379 L N 0.903 122.028 121.223 -0.162 0.000 2.317 379 L HA 0.740 5.080 4.340 -0.000 0.000 0.281 379 L C -1.289 175.464 176.870 -0.195 0.000 1.024 379 L CA -0.847 53.960 54.840 -0.054 0.000 0.810 379 L CB 0.996 43.000 42.059 -0.093 0.000 1.240 379 L HN 0.536 nan 8.230 nan 0.000 0.427 380 Y N 3.241 123.580 120.300 0.066 0.000 2.576 380 Y HA 0.770 5.319 4.550 -0.001 0.000 0.346 380 Y C -0.650 175.214 175.900 -0.060 0.000 1.018 380 Y CA -0.885 57.223 58.100 0.014 0.000 1.050 380 Y CB 2.328 40.794 38.460 0.010 0.000 1.280 380 Y HN 0.413 nan 8.280 nan 0.000 0.474 381 V N 2.108 121.956 119.914 -0.110 0.000 3.012 381 V HA 0.711 4.831 4.120 -0.000 0.000 0.307 381 V C -1.808 174.060 176.094 -0.377 0.000 1.166 381 V CA -0.740 61.226 62.300 -0.556 0.000 0.974 381 V CB 2.261 33.228 31.823 -1.427 0.000 1.040 381 V HN 0.795 nan 8.190 nan 0.000 0.428 382 K N 4.008 124.132 120.400 -0.460 0.000 2.525 382 K HA 0.589 4.909 4.320 -0.000 0.000 0.254 382 K C -2.288 174.076 176.600 -0.394 0.000 0.934 382 K CA -0.503 55.615 56.287 -0.282 0.000 0.802 382 K CB 1.825 34.270 32.500 -0.092 0.000 1.295 382 K HN 0.640 nan 8.250 nan 0.000 0.433 383 Y N 3.337 123.580 120.300 -0.095 0.000 2.330 383 Y HA 0.266 4.816 4.550 -0.000 0.000 0.336 383 Y C 0.406 176.291 175.900 -0.024 0.000 1.036 383 Y CA 0.123 58.189 58.100 -0.057 0.000 1.125 383 Y CB 1.100 39.527 38.460 -0.055 0.000 1.194 383 Y HN 0.805 nan 8.280 nan 0.000 0.469 384 D N 0.794 121.268 120.400 0.123 0.000 3.582 384 D HA -0.171 4.469 4.640 -0.000 0.000 0.258 384 D C 0.616 176.929 176.300 0.021 0.000 1.930 384 D CA 1.824 55.866 54.000 0.070 0.000 1.144 384 D CB -0.722 40.120 40.800 0.070 0.000 0.858 384 D HN 1.078 nan 8.370 nan 0.000 1.045 385 G N 0.040 108.842 108.800 0.004 0.000 2.725 385 G HA2 0.080 4.040 3.960 -0.000 0.000 0.220 385 G HA3 0.080 4.040 3.960 -0.000 0.000 0.220 385 G C -1.102 173.762 174.900 -0.060 0.000 1.357 385 G CA 0.550 45.635 45.100 -0.025 0.000 0.866 385 G HN 0.863 nan 8.290 nan 0.000 0.548 386 D N -0.022 120.326 120.400 -0.086 0.000 2.505 386 D HA 0.608 5.247 4.640 -0.000 0.000 0.250 386 D C -1.364 174.819 176.300 -0.195 0.000 1.164 386 D CA -2.094 51.815 54.000 -0.152 0.000 0.870 386 D CB 1.820 42.573 40.800 -0.078 0.000 1.160 386 D HN 0.013 nan 8.370 nan 0.000 0.549 387 P HA -0.013 nan 4.420 nan 0.000 0.228 387 P C 0.991 178.150 177.300 -0.236 0.000 1.151 387 P CA 0.487 63.313 63.100 -0.456 0.000 0.770 387 P CB 0.157 31.233 31.700 -1.040 0.000 0.786 388 W N 0.079 121.213 121.300 -0.277 0.000 2.518 388 W HA 0.051 4.711 4.660 -0.001 0.000 0.273 388 W C 1.902 178.359 176.519 -0.103 0.000 1.247 388 W CA 1.867 59.118 57.345 -0.155 0.000 1.288 388 W CB -1.501 27.910 29.460 -0.081 0.000 1.107 388 W HN 0.135 nan 8.180 nan 0.000 0.586 389 T N -4.609 110.017 114.554 0.121 0.000 2.975 389 T HA 0.111 4.461 4.350 -0.000 0.000 0.261 389 T C -0.192 174.514 174.700 0.011 0.000 0.984 389 T CA -0.169 61.968 62.100 0.063 0.000 0.911 389 T CB 0.039 68.948 68.868 0.069 0.000 1.127 389 T HN -0.341 nan 8.240 nan 0.000 0.514 390 D N 2.829 123.217 120.400 -0.021 0.000 2.338 390 D HA 0.329 4.968 4.640 -0.000 0.000 0.255 390 D C 1.170 177.440 176.300 -0.049 0.000 1.237 390 D CA 0.124 54.100 54.000 -0.041 0.000 0.883 390 D CB 1.412 42.173 40.800 -0.064 0.000 1.087 390 D HN 0.396 nan 8.370 nan 0.000 0.485 391 S N 1.423 117.101 115.700 -0.036 0.000 2.558 391 S HA -0.010 4.460 4.470 -0.000 0.000 0.217 391 S C 0.568 175.129 174.600 -0.064 0.000 0.975 391 S CA -0.450 57.725 58.200 -0.041 0.000 0.912 391 S CB 0.156 63.343 63.200 -0.021 0.000 0.776 391 S HN 0.279 nan 8.310 nan 0.000 0.526 392 D N 2.987 123.350 120.400 -0.062 0.000 2.449 392 D HA 0.374 5.014 4.640 -0.000 0.000 0.236 392 D C 0.417 176.662 176.300 -0.092 0.000 1.149 392 D CA 0.551 54.512 54.000 -0.064 0.000 0.878 392 D CB 0.841 41.611 40.800 -0.049 0.000 1.198 392 D HN 0.482 nan 8.370 nan 0.000 0.446 393 A N 2.293 125.059 122.820 -0.089 0.000 2.462 393 A HA 0.191 4.511 4.320 -0.000 0.000 0.243 393 A C -0.066 177.468 177.584 -0.083 0.000 1.076 393 A CA -0.433 51.539 52.037 -0.108 0.000 0.773 393 A CB 0.209 19.157 19.000 -0.086 0.000 1.010 393 A HN 0.403 nan 8.150 nan 0.000 0.493 394 L N 1.593 122.756 121.223 -0.100 0.000 2.416 394 L HA 0.367 4.706 4.340 -0.000 0.000 0.272 394 L C 1.042 177.958 176.870 0.075 0.000 1.161 394 L CA 0.446 55.263 54.840 -0.038 0.000 0.845 394 L CB 0.504 42.511 42.059 -0.086 0.000 1.119 394 L HN 0.767 nan 8.230 nan 0.000 0.464 395 A N 4.203 127.046 122.820 0.038 0.000 2.451 395 A HA 0.322 4.641 4.320 -0.000 0.000 0.266 395 A C -0.226 177.363 177.584 0.009 0.000 1.119 395 A CA -0.449 51.601 52.037 0.021 0.000 0.786 395 A CB -0.234 18.753 19.000 -0.021 0.000 1.061 395 A HN 0.612 nan 8.150 nan 0.000 0.503 396 L N 3.961 125.152 121.223 -0.053 0.000 2.456 396 L HA 0.224 4.563 4.340 -0.000 0.000 0.277 396 L C 1.304 178.030 176.870 -0.239 0.000 1.124 396 L CA 1.131 55.758 54.840 -0.355 0.000 0.880 396 L CB 0.551 42.441 42.059 -0.281 0.000 1.192 396 L HN 0.731 nan 8.230 nan 0.000 0.463 397 S N 3.242 118.788 115.700 -0.257 0.000 2.427 397 S HA 0.490 4.960 4.470 -0.000 0.000 0.224 397 S C 0.623 175.197 174.600 -0.044 0.000 1.047 397 S CA 0.440 58.607 58.200 -0.055 0.000 0.953 397 S CB -0.081 63.188 63.200 0.115 0.000 0.824 397 S HN 1.016 nan 8.310 nan 0.000 0.502 398 G N -0.195 108.528 108.800 -0.127 0.000 2.466 398 G HA2 0.440 4.400 3.960 -0.000 0.000 0.291 398 G HA3 0.440 4.400 3.960 -0.000 0.000 0.291 398 G C -1.827 172.998 174.900 -0.125 0.000 1.460 398 G CA -0.519 44.533 45.100 -0.080 0.000 0.791 398 G HN 0.214 nan 8.290 nan 0.000 0.505 399 V N 2.114 121.988 119.914 -0.067 0.000 2.372 399 V HA 0.207 4.327 4.120 -0.000 0.000 0.261 399 V C 1.307 177.354 176.094 -0.078 0.000 1.055 399 V CA 0.013 62.276 62.300 -0.062 0.000 0.930 399 V CB 0.797 32.610 31.823 -0.015 0.000 1.031 399 V HN 0.779 nan 8.190 nan 0.000 0.479 400 M N 3.913 123.395 119.600 -0.195 0.000 2.288 400 M HA 0.108 4.588 4.480 -0.000 0.000 0.266 400 M C 0.001 176.256 176.300 -0.075 0.000 1.072 400 M CA 1.182 56.267 55.300 -0.359 0.000 1.132 400 M CB 0.371 32.513 32.600 -0.763 0.000 1.386 400 M HN 0.450 nan 8.290 nan 0.000 0.432 401 V N 0.627 120.521 119.914 -0.033 0.000 2.567 401 V HA 0.200 4.320 4.120 -0.000 0.000 0.298 401 V C -0.115 175.990 176.094 0.019 0.000 1.047 401 V CA -1.174 61.139 62.300 0.021 0.000 0.880 401 V CB 1.698 33.551 31.823 0.051 0.000 1.009 401 V HN 0.352 nan 8.190 nan 0.000 0.429 402 S N 4.389 120.097 115.700 0.014 0.000 2.584 402 S HA 0.216 4.686 4.470 -0.000 0.000 0.270 402 S C 1.173 175.788 174.600 0.024 0.000 1.346 402 S CA -0.090 58.118 58.200 0.014 0.000 1.018 402 S CB 0.715 63.917 63.200 0.004 0.000 0.899 402 S HN 0.809 nan 8.310 nan 0.000 0.542 403 M N 0.798 120.413 119.600 0.024 0.000 2.426 403 M HA -0.096 4.383 4.480 -0.000 0.000 0.261 403 M C 1.200 177.517 176.300 0.029 0.000 1.068 403 M CA 1.685 57.002 55.300 0.028 0.000 1.066 403 M CB -0.745 31.869 32.600 0.023 0.000 1.399 403 M HN 0.828 nan 8.290 nan 0.000 0.449 404 E N 0.117 120.331 120.200 0.024 0.000 2.478 404 E HA 0.072 4.422 4.350 -0.000 0.000 0.194 404 E C -0.070 176.548 176.600 0.029 0.000 1.045 404 E CA 0.332 56.745 56.400 0.023 0.000 0.868 404 E CB 0.144 29.852 29.700 0.013 0.000 0.885 404 E HN 0.463 nan 8.360 nan 0.000 0.505 405 E N 0.756 120.978 120.200 0.037 0.000 2.244 405 E HA 0.284 4.634 4.350 -0.000 0.000 0.266 405 E C -2.484 174.165 176.600 0.082 0.000 0.914 405 E CA -2.530 53.898 56.400 0.046 0.000 0.794 405 E CB 1.388 31.107 29.700 0.033 0.000 1.210 405 E HN -0.091 nan 8.360 nan 0.000 0.414 406 P HA 0.164 nan 4.420 nan 0.000 0.276 406 P C -0.391 177.066 177.300 0.262 0.000 1.235 406 P CA -0.308 62.923 63.100 0.218 0.000 0.772 406 P CB 0.659 32.461 31.700 0.169 0.000 0.871 407 G N 2.785 111.781 108.800 0.326 0.000 2.866 407 G HA2 0.404 4.363 3.960 -0.000 0.000 0.318 407 G HA3 0.404 4.363 3.960 -0.000 0.000 0.318 407 G C -0.814 174.305 174.900 0.364 0.000 1.336 407 G CA -0.412 44.864 45.100 0.294 0.000 1.067 407 G HN 0.346 nan 8.290 nan 0.000 0.515 408 W N 0.942 122.304 121.300 0.103 0.000 1.877 408 W HA 0.506 5.165 4.660 -0.000 0.000 0.645 408 W C 0.410 177.120 176.519 0.318 0.000 1.412 408 W CA -0.794 56.648 57.345 0.162 0.000 0.998 408 W CB -0.604 28.895 29.460 0.064 0.000 3.511 408 W HN 0.307 nan 8.180 nan 0.000 0.755 409 Y N 1.521 122.076 120.300 0.424 0.000 2.607 409 Y HA 0.228 4.778 4.550 -0.000 0.000 0.348 409 Y C 0.799 176.894 175.900 0.325 0.000 1.261 409 Y CA -0.541 57.758 58.100 0.332 0.000 1.480 409 Y CB -0.383 38.292 38.460 0.357 0.000 1.358 409 Y HN 0.057 nan 8.280 nan 0.000 0.630 410 S N 2.377 118.323 115.700 0.410 0.000 2.564 410 S HA 0.889 5.359 4.470 -0.000 0.000 0.274 410 S C -1.231 173.570 174.600 0.335 0.000 1.124 410 S CA -0.910 57.459 58.200 0.281 0.000 0.869 410 S CB 2.194 65.488 63.200 0.158 0.000 1.105 410 S HN 0.515 nan 8.310 nan 0.000 0.472 411 F N -1.490 118.625 119.950 0.275 0.000 2.686 411 F HA 0.957 5.483 4.527 -0.000 0.000 0.311 411 F C -0.191 175.799 175.800 0.316 0.000 1.128 411 F CA -0.900 57.262 58.000 0.269 0.000 0.946 411 F CB 0.939 40.115 39.000 0.293 0.000 1.336 411 F HN 0.906 nan 8.300 nan 0.000 0.457 412 G N 0.345 109.435 108.800 0.483 0.000 2.473 412 G HA2 0.777 4.737 3.960 -0.000 0.000 0.321 412 G HA3 0.777 4.737 3.960 -0.000 0.000 0.321 412 G C -1.868 173.387 174.900 0.591 0.000 1.200 412 G CA -0.951 44.368 45.100 0.364 0.000 0.963 412 G HN 1.214 nan 8.290 nan 0.000 0.483 413 F N -1.665 118.431 119.950 0.244 0.000 2.773 413 F HA 0.756 5.283 4.527 -0.000 0.000 0.314 413 F C -1.172 174.723 175.800 0.158 0.000 1.160 413 F CA -1.327 56.820 58.000 0.245 0.000 0.920 413 F CB 1.404 40.615 39.000 0.350 0.000 1.323 413 F HN 0.441 nan 8.300 nan 0.000 0.457 414 E N 1.965 122.306 120.200 0.235 0.000 2.256 414 E HA 0.565 4.915 4.350 -0.000 0.000 0.268 414 E C -1.235 175.467 176.600 0.170 0.000 0.877 414 E CA -0.837 55.594 56.400 0.053 0.000 0.757 414 E CB 3.172 32.928 29.700 0.093 0.000 1.183 414 E HN 0.532 nan 8.360 nan 0.000 0.418 415 I N 1.959 122.564 120.570 0.058 0.000 2.428 415 I HA 0.264 4.434 4.170 -0.000 0.000 0.296 415 I C -0.048 176.100 176.117 0.052 0.000 0.985 415 I CA -0.941 60.424 61.300 0.108 0.000 1.260 415 I CB 0.833 38.879 38.000 0.076 0.000 1.389 415 I HN 0.127 nan 8.210 nan 0.000 0.484 416 K N 3.988 124.422 120.400 0.057 0.000 2.300 416 K HA 0.224 4.544 4.320 -0.000 0.000 0.264 416 K C -0.470 176.139 176.600 0.015 0.000 1.083 416 K CA -0.391 55.914 56.287 0.030 0.000 0.958 416 K CB -0.016 32.499 32.500 0.025 0.000 1.318 416 K HN 0.371 nan 8.250 nan 0.000 0.448 417 D N 1.293 121.696 120.400 0.005 0.000 2.393 417 D HA 0.057 4.697 4.640 -0.000 0.000 0.246 417 D C 0.905 177.205 176.300 0.001 0.000 1.275 417 D CA 0.071 54.070 54.000 -0.002 0.000 0.979 417 D CB 0.958 41.751 40.800 -0.011 0.000 1.101 417 D HN 0.233 nan 8.370 nan 0.000 0.505 418 K N -0.263 120.136 120.400 -0.002 0.000 2.063 418 K HA -0.131 4.189 4.320 -0.000 0.000 0.208 418 K C 0.985 177.586 176.600 0.001 0.000 1.048 418 K CA 1.420 57.707 56.287 -0.001 0.000 0.928 418 K CB 0.100 32.599 32.500 -0.003 0.000 0.713 418 K HN 0.320 nan 8.250 nan 0.000 0.442 419 K N -1.064 119.337 120.400 0.000 0.000 2.520 419 K HA 0.128 4.448 4.320 -0.000 0.000 0.206 419 K C -0.362 176.240 176.600 0.003 0.000 1.122 419 K CA -0.127 56.160 56.287 0.001 0.000 1.045 419 K CB 1.074 33.574 32.500 -0.001 0.000 0.932 419 K HN 0.226 nan 8.250 nan 0.000 0.571 420 c N -1.271 117.331 118.600 0.003 0.000 3.311 420 c HA 0.552 5.122 4.570 -0.000 0.000 0.325 420 c C -1.722 172.370 174.090 0.003 0.000 1.352 420 c CA -1.282 55.050 56.329 0.004 0.000 1.308 420 c CB 1.464 43.976 42.510 0.003 0.000 1.619 420 c HN 0.029 nan 8.230 nan 0.000 0.469 421 D N 0.745 121.149 120.400 0.007 0.000 2.163 421 D HA 0.600 5.240 4.640 -0.000 0.000 0.248 421 D C -0.673 175.613 176.300 -0.022 0.000 1.035 421 D CA -0.173 53.830 54.000 0.005 0.000 0.872 421 D CB 2.058 42.874 40.800 0.027 0.000 1.183 421 D HN 0.535 nan 8.370 nan 0.000 0.445 422 V N 4.116 123.997 119.914 -0.056 0.000 2.334 422 V HA 0.304 4.424 4.120 -0.000 0.000 0.281 422 V C -2.162 173.806 176.094 -0.210 0.000 1.016 422 V CA -1.594 60.624 62.300 -0.136 0.000 0.832 422 V CB 1.520 33.251 31.823 -0.154 0.000 0.999 422 V HN 0.393 nan 8.190 nan 0.000 0.439 423 P HA 0.331 nan 4.420 nan 0.000 0.276 423 P C -0.759 176.231 177.300 -0.517 0.000 1.230 423 P CA -0.087 62.861 63.100 -0.254 0.000 0.776 423 P CB 1.084 32.733 31.700 -0.084 0.000 0.888 424 c N 3.464 121.740 118.600 -0.540 0.000 3.090 424 c HA 0.617 5.186 4.570 -0.000 0.000 0.305 424 c C -0.449 173.467 174.090 -0.290 0.000 1.292 424 c CA -0.524 55.434 56.329 -0.618 0.000 1.482 424 c CB 1.866 43.659 42.510 -1.195 0.000 1.897 424 c HN 0.445 nan 8.230 nan 0.000 0.469 425 I N 1.977 122.554 120.570 0.012 0.000 2.499 425 I HA 0.510 4.679 4.170 -0.000 0.000 0.288 425 I C 0.453 176.592 176.117 0.036 0.000 1.048 425 I CA 0.288 61.625 61.300 0.062 0.000 1.062 425 I CB 1.256 39.322 38.000 0.110 0.000 1.238 425 I HN 0.907 nan 8.210 nan 0.000 0.426 426 G N 6.374 114.961 108.800 -0.355 0.000 2.412 426 G HA2 0.792 4.751 3.960 -0.000 0.000 0.318 426 G HA3 0.792 4.751 3.960 -0.000 0.000 0.318 426 G C -0.813 173.764 174.900 -0.539 0.000 1.146 426 G CA -0.411 44.315 45.100 -0.624 0.000 0.882 426 G HN 0.477 nan 8.290 nan 0.000 0.501 427 I N 0.476 121.007 120.570 -0.065 0.000 2.512 427 I HA 0.221 4.390 4.170 -0.000 0.000 0.287 427 I C -0.088 176.171 176.117 0.236 0.000 1.069 427 I CA -0.590 60.778 61.300 0.115 0.000 1.056 427 I CB 2.414 40.494 38.000 0.133 0.000 1.229 427 I HN 0.539 nan 8.210 nan 0.000 0.429 428 E N 7.618 128.019 120.200 0.335 0.000 2.290 428 E HA 0.349 4.699 4.350 -0.000 0.000 0.277 428 E C -1.061 175.640 176.600 0.169 0.000 1.035 428 E CA -0.269 56.303 56.400 0.286 0.000 0.873 428 E CB 0.810 30.719 29.700 0.349 0.000 1.029 428 E HN 0.534 nan 8.360 nan 0.000 0.419 429 M N 5.111 124.717 119.600 0.010 0.000 1.987 429 M HA 0.230 4.710 4.480 -0.000 0.000 0.298 429 M C -1.103 174.933 176.300 -0.440 0.000 0.892 429 M CA -0.765 54.473 55.300 -0.103 0.000 0.885 429 M CB 1.681 34.250 32.600 -0.052 0.000 1.469 429 M HN 0.219 nan 8.290 nan 0.000 0.389 430 V N 3.090 122.590 119.914 -0.690 0.000 2.530 430 V HA 0.136 4.255 4.120 -0.000 0.000 0.282 430 V C 0.383 175.938 176.094 -0.900 0.000 1.048 430 V CA -0.426 61.232 62.300 -1.071 0.000 0.997 430 V CB 0.580 31.202 31.823 -2.003 0.000 0.987 430 V HN 0.598 nan 8.190 nan 0.000 0.477 431 H N 3.155 121.882 119.070 -0.571 0.000 2.969 431 H HA 0.267 4.822 4.556 -0.000 0.000 0.269 431 H C -0.625 174.283 175.328 -0.700 0.000 1.223 431 H CA -0.490 55.241 56.048 -0.529 0.000 1.400 431 H CB 0.604 30.055 29.762 -0.519 0.000 1.500 431 H HN 0.589 nan 8.280 nan 0.000 0.486 432 D N 2.121 122.273 120.400 -0.413 0.000 2.349 432 D HA 0.241 4.881 4.640 -0.000 0.000 0.232 432 D C 0.780 176.995 176.300 -0.143 0.000 1.071 432 D CA -0.601 53.272 54.000 -0.212 0.000 0.832 432 D CB 0.982 41.807 40.800 0.041 0.000 1.086 432 D HN 0.700 nan 8.370 nan 0.000 0.504 433 G N 2.266 110.954 108.800 -0.185 0.000 4.250 433 G HA2 0.541 4.501 3.960 -0.000 0.000 0.295 433 G HA3 0.541 4.501 3.960 -0.000 0.000 0.295 433 G C 0.640 175.481 174.900 -0.099 0.000 1.081 433 G CA 0.059 45.060 45.100 -0.166 0.000 0.854 433 G HN 0.866 nan 8.290 nan 0.000 0.524 434 G N 1.085 109.862 108.800 -0.038 0.000 2.760 434 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.246 434 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.246 434 G C 0.809 175.670 174.900 -0.066 0.000 1.359 434 G CA 0.031 45.108 45.100 -0.038 0.000 0.861 434 G HN 0.871 nan 8.290 nan 0.000 0.541 435 K N -0.454 119.911 120.400 -0.058 0.000 2.525 435 K HA 0.170 4.490 4.320 -0.000 0.000 0.192 435 K C 1.123 177.713 176.600 -0.016 0.000 1.029 435 K CA 1.530 57.784 56.287 -0.055 0.000 1.029 435 K CB 0.277 32.748 32.500 -0.048 0.000 0.814 435 K HN 0.346 nan 8.250 nan 0.000 0.503 436 E N 0.986 121.178 120.200 -0.013 0.000 2.479 436 E HA 0.046 4.396 4.350 -0.000 0.000 0.193 436 E C 0.208 176.837 176.600 0.048 0.000 1.049 436 E CA 0.323 56.734 56.400 0.018 0.000 0.870 436 E CB 0.805 30.511 29.700 0.010 0.000 0.944 436 E HN 0.323 nan 8.360 nan 0.000 0.492 437 T N -0.839 113.717 114.554 0.002 0.000 2.654 437 T HA 0.356 4.705 4.350 -0.000 0.000 0.289 437 T C -1.141 173.488 174.700 -0.118 0.000 1.062 437 T CA -0.959 61.131 62.100 -0.017 0.000 1.041 437 T CB 0.564 69.335 68.868 -0.161 0.000 1.417 437 T HN 0.157 nan 8.240 nan 0.000 0.510 438 W N 1.482 122.496 121.300 -0.476 0.000 2.126 438 W HA 0.477 5.136 4.660 -0.000 0.000 0.346 438 W C -0.455 175.929 176.519 -0.224 0.000 1.279 438 W CA -0.462 56.558 57.345 -0.543 0.000 1.259 438 W CB -0.327 28.504 29.460 -1.048 0.000 1.133 438 W HN 0.623 nan 8.180 nan 0.000 0.592 439 H N 1.201 120.256 119.070 -0.026 0.000 3.013 439 H HA 0.341 4.897 4.556 -0.000 0.000 0.326 439 H C -1.193 174.161 175.328 0.044 0.000 0.973 439 H CA 0.023 55.999 56.048 -0.121 0.000 1.369 439 H CB 2.063 31.739 29.762 -0.143 0.000 1.598 439 H HN 0.509 nan 8.280 nan 0.000 0.518 440 S N 2.629 118.264 115.700 -0.109 0.000 2.973 440 S HA 0.896 5.366 4.470 -0.000 0.000 0.317 440 S C -1.599 172.950 174.600 -0.086 0.000 1.196 440 S CA 0.060 58.278 58.200 0.030 0.000 0.894 440 S CB 1.734 65.031 63.200 0.162 0.000 1.292 440 S HN 0.813 nan 8.310 nan 0.000 0.614 441 A N 0.131 123.018 122.820 0.112 0.000 2.574 441 A HA 0.847 5.167 4.320 -0.000 0.000 0.297 441 A C -0.501 177.169 177.584 0.144 0.000 1.062 441 A CA -0.068 51.918 52.037 -0.085 0.000 0.686 441 A CB 0.909 19.823 19.000 -0.143 0.000 1.285 441 A HN 1.308 nan 8.150 nan 0.000 0.403 442 A N 0.414 123.244 122.820 0.016 0.000 2.259 442 A HA 0.822 5.141 4.320 -0.000 0.000 0.278 442 A C 0.178 177.844 177.584 0.136 0.000 1.107 442 A CA -0.111 52.013 52.037 0.144 0.000 0.828 442 A CB 0.352 19.424 19.000 0.120 0.000 1.111 442 A HN 1.069 nan 8.150 nan 0.000 0.498 443 T N 0.800 115.452 114.554 0.164 0.000 2.890 443 T HA 0.600 4.950 4.350 -0.000 0.000 0.295 443 T C -0.419 174.349 174.700 0.114 0.000 0.993 443 T CA 0.175 62.383 62.100 0.181 0.000 0.979 443 T CB 1.240 70.243 68.868 0.225 0.000 0.967 443 T HN 1.101 nan 8.240 nan 0.000 0.441 444 A N 3.593 126.497 122.820 0.139 0.000 2.305 444 A HA 0.866 5.186 4.320 -0.000 0.000 0.322 444 A C -0.629 177.055 177.584 0.166 0.000 1.187 444 A CA -0.615 51.504 52.037 0.137 0.000 0.825 444 A CB 0.267 19.387 19.000 0.199 0.000 1.164 444 A HN 0.768 nan 8.150 nan 0.000 0.498 445 I N 1.723 122.348 120.570 0.092 0.000 2.406 445 I HA 0.388 4.558 4.170 -0.000 0.000 0.290 445 I C -1.148 174.956 176.117 -0.021 0.000 0.999 445 I CA -0.001 61.377 61.300 0.130 0.000 1.124 445 I CB 1.433 39.525 38.000 0.154 0.000 1.289 445 I HN 0.599 nan 8.210 nan 0.000 0.441 446 Y N 4.362 124.689 120.300 0.045 0.000 2.364 446 Y HA 0.668 5.218 4.550 -0.000 0.000 0.340 446 Y C -0.215 175.584 175.900 -0.169 0.000 0.975 446 Y CA -0.407 57.705 58.100 0.021 0.000 1.089 446 Y CB 1.914 40.461 38.460 0.146 0.000 1.192 446 Y HN 0.507 nan 8.280 nan 0.000 0.454 447 c N 2.984 121.398 118.600 -0.310 0.000 2.994 447 c HA 0.459 5.028 4.570 -0.000 0.000 0.304 447 c C -0.550 172.850 174.090 -1.150 0.000 1.273 447 c CA -1.227 54.608 56.329 -0.823 0.000 1.537 447 c CB 1.732 43.943 42.510 -0.497 0.000 2.001 447 c HN 0.770 nan 8.230 nan 0.000 0.471 448 L N 3.938 124.229 121.223 -1.553 0.000 2.477 448 L HA 0.523 4.863 4.340 -0.000 0.000 0.272 448 L C -0.096 176.506 176.870 -0.447 0.000 1.157 448 L CA 1.044 55.285 54.840 -0.997 0.000 0.889 448 L CB -0.057 41.577 42.059 -0.708 0.000 1.158 448 L HN 0.795 nan 8.230 nan 0.000 0.473 449 M N 4.832 124.283 119.600 -0.248 0.000 2.274 449 M HA 0.664 5.143 4.480 -0.000 0.000 0.272 449 M C 0.117 176.388 176.300 -0.049 0.000 1.053 449 M CA -0.087 55.133 55.300 -0.132 0.000 0.978 449 M CB 1.219 33.738 32.600 -0.135 0.000 1.836 449 M HN 0.805 nan 8.290 nan 0.000 0.484 450 G N 3.091 111.876 108.800 -0.025 0.000 2.569 450 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.259 450 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.259 450 G C -0.447 174.475 174.900 0.037 0.000 1.263 450 G CA 0.153 45.255 45.100 0.004 0.000 0.928 450 G HN 1.756 nan 8.290 nan 0.000 0.572 451 S N -1.190 114.536 115.700 0.042 0.000 2.751 451 S HA 1.038 5.508 4.470 -0.000 0.000 0.310 451 S C 0.797 175.437 174.600 0.066 0.000 1.128 451 S CA 0.651 58.889 58.200 0.065 0.000 0.931 451 S CB 1.721 64.951 63.200 0.049 0.000 1.177 451 S HN 3.022 nan 8.310 nan 0.000 0.530 452 G N 0.179 109.026 108.800 0.078 0.000 2.443 452 G HA2 0.152 4.111 3.960 -0.000 0.000 0.209 452 G HA3 0.152 4.111 3.960 -0.000 0.000 0.209 452 G C -1.605 173.354 174.900 0.098 0.000 1.176 452 G CA -0.121 45.022 45.100 0.071 0.000 1.074 452 G HN 1.245 nan 8.290 nan 0.000 0.577 453 Q N -0.296 119.557 119.800 0.090 0.000 2.413 453 Q HA 0.695 5.035 4.340 -0.000 0.000 0.276 453 Q C -0.287 175.783 176.000 0.117 0.000 1.099 453 Q CA -1.058 54.809 55.803 0.108 0.000 0.814 453 Q CB 2.559 31.346 28.738 0.081 0.000 1.379 453 Q HN 1.250 nan 8.270 nan 0.000 0.436 454 L N 2.108 123.417 121.223 0.143 0.000 2.559 454 L HA -0.106 4.233 4.340 -0.000 0.000 0.274 454 L C 0.107 177.069 176.870 0.154 0.000 1.205 454 L CA -0.087 54.853 54.840 0.168 0.000 0.907 454 L CB 0.276 42.438 42.059 0.170 0.000 1.153 454 L HN 0.612 nan 8.230 nan 0.000 0.490 455 L N 5.298 126.625 121.223 0.172 0.000 2.286 455 L HA 0.194 4.534 4.340 -0.000 0.000 0.203 455 L C -0.012 177.036 176.870 0.298 0.000 1.068 455 L CA 0.928 55.859 54.840 0.152 0.000 0.811 455 L CB -0.491 41.595 42.059 0.045 0.000 0.989 455 L HN 0.610 nan 8.230 nan 0.000 0.467 456 W N 1.056 122.434 121.300 0.131 0.000 2.936 456 W HA 0.302 4.962 4.660 -0.000 0.000 0.338 456 W C -0.181 176.464 176.519 0.210 0.000 1.121 456 W CA -1.748 55.674 57.345 0.128 0.000 1.209 456 W CB 1.093 30.603 29.460 0.083 0.000 1.420 456 W HN 0.072 nan 8.180 nan 0.000 0.516 457 D N 0.576 121.086 120.400 0.184 0.000 2.451 457 D HA 0.461 5.101 4.640 -0.000 0.000 0.259 457 D C -0.777 175.541 176.300 0.030 0.000 1.201 457 D CA -0.160 53.907 54.000 0.111 0.000 1.028 457 D CB 1.276 42.079 40.800 0.005 0.000 1.095 457 D HN 0.098 nan 8.370 nan 0.000 0.539 458 T N -0.202 114.399 114.554 0.078 0.000 2.848 458 T HA 0.468 4.817 4.350 -0.000 0.000 0.285 458 T C -0.090 174.605 174.700 -0.010 0.000 0.995 458 T CA -0.781 61.341 62.100 0.036 0.000 0.970 458 T CB 1.435 70.401 68.868 0.163 0.000 0.976 458 T HN 0.476 nan 8.240 nan 0.000 0.441 459 V N 0.734 120.614 119.914 -0.057 0.000 2.881 459 V HA 0.727 4.847 4.120 -0.000 0.000 0.316 459 V C 1.218 177.310 176.094 -0.003 0.000 1.070 459 V CA -0.425 61.854 62.300 -0.035 0.000 0.976 459 V CB 1.359 33.141 31.823 -0.068 0.000 1.038 459 V HN 0.939 nan 8.190 nan 0.000 0.446 460 T N -1.609 112.962 114.554 0.028 0.000 3.014 460 T HA 0.256 4.606 4.350 -0.000 0.000 0.263 460 T C 1.670 176.399 174.700 0.048 0.000 1.078 460 T CA 1.369 63.513 62.100 0.073 0.000 1.135 460 T CB -0.262 68.712 68.868 0.177 0.000 0.895 460 T HN 2.511 nan 8.240 nan 0.000 0.480 461 G N 0.718 109.530 108.800 0.020 0.000 2.184 461 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.264 461 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.264 461 G C 0.099 174.998 174.900 -0.001 0.000 0.975 461 G CA 0.156 45.252 45.100 -0.007 0.000 0.642 461 G HN 0.772 nan 8.290 nan 0.000 0.536 462 V N 1.383 121.321 119.914 0.041 0.000 2.432 462 V HA 0.514 4.634 4.120 -0.000 0.000 0.275 462 V C 0.015 176.125 176.094 0.027 0.000 1.043 462 V CA -0.407 61.905 62.300 0.020 0.000 0.925 462 V CB 1.798 33.603 31.823 -0.029 0.000 0.985 462 V HN 0.359 nan 8.190 nan 0.000 0.466 463 D N 4.603 125.013 120.400 0.017 0.000 2.329 463 D HA 0.320 4.959 4.640 -0.000 0.000 0.232 463 D C 0.717 177.043 176.300 0.043 0.000 1.088 463 D CA -0.425 53.586 54.000 0.019 0.000 0.835 463 D CB 1.632 42.441 40.800 0.016 0.000 1.078 463 D HN 0.461 nan 8.370 nan 0.000 0.495 464 M N 2.598 122.196 119.600 -0.004 0.000 2.557 464 M HA -0.012 4.468 4.480 -0.000 0.000 0.259 464 M C 1.661 177.996 176.300 0.058 0.000 1.086 464 M CA 0.417 55.703 55.300 -0.025 0.000 1.096 464 M CB 0.159 32.576 32.600 -0.304 0.000 1.424 464 M HN 0.501 nan 8.290 nan 0.000 0.488 465 A N 0.431 123.277 122.820 0.043 0.000 2.119 465 A HA 0.147 4.467 4.320 -0.000 0.000 0.216 465 A C 1.225 178.866 177.584 0.095 0.000 1.152 465 A CA 0.427 52.498 52.037 0.057 0.000 0.708 465 A CB -0.183 18.834 19.000 0.029 0.000 0.805 465 A HN 0.343 nan 8.150 nan 0.000 0.460 466 L N 0.000 121.285 121.223 0.104 0.000 2.949 466 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 466 L CA 0.000 54.890 54.840 0.084 0.000 0.813 466 L CB 0.000 42.092 42.059 0.055 0.000 0.961 466 L HN 0.000 nan 8.230 nan 0.000 0.502