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_E 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 0.000 177.195 177.300 -0.175 0.000 1.155 78 P CA 0.000 63.043 63.100 -0.096 0.000 0.800 78 P CB 0.000 31.655 31.700 -0.076 0.000 0.726 79 E N -0.623 119.482 120.200 -0.158 0.000 2.423 79 E HA 0.405 4.755 4.350 0.000 0.000 0.269 79 E C -1.049 175.459 176.600 -0.153 0.000 0.948 79 E CA -0.444 55.822 56.400 -0.224 0.000 0.802 79 E CB 1.205 30.860 29.700 -0.075 0.000 1.339 79 E HN 0.448 nan 8.360 nan 0.000 0.445 80 W N 1.077 122.386 121.300 0.014 0.000 2.181 80 W HA 0.153 4.813 4.660 0.000 0.000 0.335 80 W C 1.002 177.469 176.519 -0.087 0.000 1.310 80 W CA -0.312 56.986 57.345 -0.080 0.000 1.226 80 W CB 0.427 29.792 29.460 -0.159 0.000 1.155 80 W HN 0.233 nan 8.180 nan 0.000 0.565 81 T N -0.113 114.497 114.554 0.094 0.000 2.943 81 T HA 0.608 4.958 4.350 0.000 0.000 0.284 81 T C -1.133 173.399 174.700 -0.280 0.000 1.015 81 T CA -0.659 61.457 62.100 0.027 0.000 1.042 81 T CB 1.220 70.123 68.868 0.057 0.000 1.055 81 T HN 0.330 nan 8.240 nan 0.000 0.500 82 Y N 0.062 120.332 120.300 -0.050 0.000 2.553 82 Y HA 0.534 5.084 4.550 0.000 0.000 0.347 82 Y C -2.280 173.485 175.900 -0.224 0.000 1.019 82 Y CA -2.508 55.483 58.100 -0.182 0.000 1.032 82 Y CB 1.858 40.239 38.460 -0.132 0.000 1.284 82 Y HN 0.556 nan 8.280 nan 0.000 0.466 83 P HA 0.290 nan 4.420 nan 0.000 0.271 83 P C -1.038 176.224 177.300 -0.063 0.000 1.216 83 P CA -0.196 62.795 63.100 -0.181 0.000 0.771 83 P CB 1.313 32.810 31.700 -0.338 0.000 0.864 84 R N 1.264 121.757 120.500 -0.012 0.000 2.944 84 R HA 0.575 4.915 4.340 0.000 0.000 0.233 84 R C -0.256 176.050 176.300 0.010 0.000 1.346 84 R CA -1.198 54.901 56.100 -0.003 0.000 1.082 84 R CB -0.283 30.022 30.300 0.008 0.000 1.434 84 R HN 0.202 nan 8.270 nan 0.000 0.510 85 L N 1.156 122.386 121.223 0.012 0.000 2.490 85 L HA 0.114 4.454 4.340 0.000 0.000 0.274 85 L C 0.035 176.925 176.870 0.034 0.000 1.201 85 L CA 0.604 55.460 54.840 0.027 0.000 0.869 85 L CB 0.450 42.523 42.059 0.023 0.000 1.123 85 L HN 0.594 nan 8.230 nan 0.000 0.484 86 S N 1.292 117.023 115.700 0.052 0.000 2.576 86 S HA 0.102 4.572 4.470 0.000 0.000 0.272 86 S C 0.220 174.840 174.600 0.033 0.000 1.352 86 S CA -0.831 57.397 58.200 0.047 0.000 1.021 86 S CB 0.299 63.546 63.200 0.079 0.000 0.887 86 S HN 0.699 nan 8.310 nan 0.000 0.542 87 c N 3.149 121.755 118.600 0.009 0.000 2.700 87 c HA 0.270 4.840 4.570 0.000 0.000 0.397 87 c C -1.753 172.347 174.090 0.017 0.000 1.301 87 c CA -1.065 55.265 56.329 0.002 0.000 2.219 87 c CB -1.017 41.479 42.510 -0.023 0.000 2.699 87 c HN 0.610 nan 8.230 nan 0.000 0.669 88 P HA 0.433 nan 4.420 nan 0.000 0.266 88 P C -0.015 177.304 177.300 0.031 0.000 1.195 88 P CA 1.011 64.130 63.100 0.032 0.000 0.768 88 P CB 0.261 31.973 31.700 0.021 0.000 0.838 89 G N 0.011 108.851 108.800 0.067 0.000 2.358 89 G HA2 0.365 4.325 3.960 0.000 0.000 0.301 89 G HA3 0.365 4.325 3.960 0.000 0.000 0.301 89 G C -0.340 174.664 174.900 0.174 0.000 1.539 89 G CA -0.083 45.065 45.100 0.081 0.000 0.893 89 G HN 0.454 nan 8.290 nan 0.000 0.636 90 S N -1.695 114.127 115.700 0.203 0.000 2.893 90 S HA 0.588 5.058 4.470 0.000 0.000 0.258 90 S C 0.337 175.198 174.600 0.435 0.000 1.034 90 S CA 0.770 59.167 58.200 0.328 0.000 1.167 90 S CB 1.007 64.331 63.200 0.207 0.000 1.137 90 S HN 1.475 nan 8.310 nan 0.000 0.650 91 T N 1.027 115.774 114.554 0.322 0.000 2.923 91 T HA 0.662 5.012 4.350 0.000 0.000 0.311 91 T C -1.742 173.093 174.700 0.224 0.000 1.183 91 T CA -0.434 61.870 62.100 0.340 0.000 1.020 91 T CB 0.765 69.786 68.868 0.254 0.000 1.165 91 T HN 0.076 nan 8.240 nan 0.000 0.482 92 F N 2.848 122.694 119.950 -0.173 0.000 2.382 92 F HA 0.617 5.144 4.527 0.000 0.000 0.331 92 F C 0.931 176.749 175.800 0.031 0.000 1.121 92 F CA -0.421 57.476 58.000 -0.170 0.000 1.183 92 F CB 1.094 39.952 39.000 -0.237 0.000 1.207 92 F HN 0.382 nan 8.300 nan 0.000 0.555 93 Q N 0.621 120.514 119.800 0.156 0.000 2.495 93 Q HA 0.223 4.563 4.340 0.000 0.000 0.287 93 Q C -0.944 175.051 176.000 -0.009 0.000 1.078 93 Q CA -1.188 54.706 55.803 0.152 0.000 0.793 93 Q CB 2.486 31.246 28.738 0.037 0.000 1.459 93 Q HN 0.534 nan 8.270 nan 0.000 0.422 94 K N 0.506 120.800 120.400 -0.177 0.000 2.436 94 K HA 0.245 4.565 4.320 0.000 0.000 0.282 94 K C 0.146 176.510 176.600 -0.394 0.000 1.044 94 K CA 0.509 56.331 56.287 -0.774 0.000 1.028 94 K CB 0.409 32.718 32.500 -0.318 0.000 0.919 94 K HN 0.690 nan 8.250 nan 0.000 0.474 95 A N 4.835 127.401 122.820 -0.423 0.000 1.938 95 A HA 0.220 4.540 4.320 0.000 0.000 0.207 95 A C -0.121 177.388 177.584 -0.124 0.000 1.292 95 A CA 0.262 52.181 52.037 -0.197 0.000 0.700 95 A CB 0.185 19.096 19.000 -0.147 0.000 0.947 95 A HN 0.624 nan 8.150 nan 0.000 0.476 96 L N -1.318 119.831 121.223 -0.124 0.000 2.591 96 L HA 0.677 5.018 4.340 0.000 0.000 0.257 96 L C -2.038 174.813 176.870 -0.033 0.000 0.935 96 L CA -0.509 54.299 54.840 -0.052 0.000 0.873 96 L CB 2.004 44.048 42.059 -0.024 0.000 1.397 96 L HN 0.231 nan 8.230 nan 0.000 0.414 97 L N 5.312 126.532 121.223 -0.005 0.000 2.333 97 L HA 0.698 5.038 4.340 0.000 0.000 0.280 97 L C -1.306 175.585 176.870 0.035 0.000 1.004 97 L CA -0.267 54.585 54.840 0.020 0.000 0.820 97 L CB 1.549 43.622 42.059 0.024 0.000 1.247 97 L HN 0.509 nan 8.230 nan 0.000 0.416 98 I N 4.338 124.936 120.570 0.047 0.000 2.361 98 I HA 0.252 4.422 4.170 0.000 0.000 0.282 98 I C 0.173 176.359 176.117 0.116 0.000 1.075 98 I CA 0.020 61.369 61.300 0.081 0.000 1.205 98 I CB 0.588 38.635 38.000 0.078 0.000 1.406 98 I HN 0.643 nan 8.210 nan 0.000 0.481 99 S N 8.042 123.792 115.700 0.083 0.000 2.457 99 S HA 0.417 4.887 4.470 0.000 0.000 0.216 99 S C -1.512 173.074 174.600 -0.023 0.000 1.392 99 S CA -1.261 56.982 58.200 0.071 0.000 1.102 99 S CB 0.574 63.795 63.200 0.034 0.000 1.114 99 S HN 0.269 nan 8.310 nan 0.000 0.484 100 P HA -0.047 nan 4.420 nan 0.000 0.223 100 P C 0.835 177.955 177.300 -0.299 0.000 1.151 100 P CA 0.847 63.887 63.100 -0.099 0.000 0.787 100 P CB 0.027 31.592 31.700 -0.224 0.000 0.788 101 H N -1.096 117.905 119.070 -0.115 0.000 2.547 101 H HA 0.178 4.734 4.556 0.000 0.000 0.266 101 H C 1.665 176.807 175.328 -0.310 0.000 0.988 101 H CA 0.424 56.316 56.048 -0.260 0.000 1.147 101 H CB 0.049 29.588 29.762 -0.371 0.000 1.365 101 H HN 0.041 nan 8.280 nan 0.000 0.589 102 R N 0.439 120.713 120.500 -0.376 0.000 2.303 102 R HA -0.085 4.255 4.340 0.000 0.000 0.225 102 R C 0.339 176.227 176.300 -0.686 0.000 1.114 102 R CA 0.635 56.376 56.100 -0.597 0.000 1.007 102 R CB -0.252 29.541 30.300 -0.845 0.000 0.861 102 R HN 0.281 nan 8.270 nan 0.000 0.471 103 F N -2.076 117.830 119.950 -0.073 0.000 2.724 103 F HA 0.327 4.854 4.527 0.000 0.000 0.310 103 F C 1.651 177.391 175.800 -0.099 0.000 1.107 103 F CA -0.503 57.450 58.000 -0.078 0.000 1.218 103 F CB 0.325 39.274 39.000 -0.086 0.000 1.042 103 F HN -0.132 nan 8.300 nan 0.000 0.540 104 G N -0.045 108.738 108.800 -0.029 0.000 3.448 104 G HA2 0.154 4.114 3.960 0.000 0.000 0.261 104 G HA3 0.154 4.114 3.960 0.000 0.000 0.261 104 G C 0.152 175.008 174.900 -0.074 0.000 1.173 104 G CA -0.211 44.838 45.100 -0.087 0.000 0.835 104 G HN 0.167 nan 8.290 nan 0.000 0.534 105 E N -0.463 119.728 120.200 -0.015 0.000 2.408 105 E HA 0.246 4.596 4.350 0.000 0.000 0.259 105 E C 1.410 178.018 176.600 0.013 0.000 1.110 105 E CA 0.052 56.457 56.400 0.007 0.000 0.929 105 E CB 0.625 30.339 29.700 0.023 0.000 0.971 105 E HN -0.033 nan 8.360 nan 0.000 0.438 106 T N 1.731 116.302 114.554 0.028 0.000 2.720 106 T HA -0.141 4.209 4.350 0.000 0.000 0.268 106 T C 1.208 175.920 174.700 0.019 0.000 1.037 106 T CA 1.081 63.197 62.100 0.027 0.000 1.144 106 T CB 0.003 68.893 68.868 0.037 0.000 0.864 106 T HN 0.262 nan 8.240 nan 0.000 0.444 107 K N 1.101 121.514 120.400 0.022 0.000 2.504 107 K HA 0.146 4.466 4.320 0.000 0.000 0.195 107 K C 1.209 177.821 176.600 0.021 0.000 1.036 107 K CA 0.031 56.330 56.287 0.020 0.000 0.984 107 K CB -0.300 32.213 32.500 0.022 0.000 0.788 107 K HN 0.387 nan 8.250 nan 0.000 0.488 108 G N 0.757 109.572 108.800 0.025 0.000 2.557 108 G HA2 0.159 4.119 3.960 0.000 0.000 0.302 108 G HA3 0.159 4.119 3.960 0.000 0.000 0.302 108 G C 0.018 174.927 174.900 0.015 0.000 1.311 108 G CA -0.511 44.608 45.100 0.031 0.000 1.030 108 G HN 0.078 nan 8.290 nan 0.000 0.509 109 N N -0.176 118.529 118.700 0.009 0.000 2.497 109 N HA 0.260 5.000 4.740 0.000 0.000 0.284 109 N C -0.524 174.974 175.510 -0.020 0.000 1.459 109 N CA -0.125 52.920 53.050 -0.008 0.000 0.899 109 N CB 1.215 39.692 38.487 -0.017 0.000 1.316 109 N HN 0.238 nan 8.380 nan 0.000 0.500 110 S N -0.174 115.521 115.700 -0.009 0.000 2.715 110 S HA 0.787 5.257 4.470 0.000 0.000 0.307 110 S C -0.191 174.398 174.600 -0.018 0.000 1.119 110 S CA -0.656 57.530 58.200 -0.023 0.000 0.937 110 S CB 2.329 65.522 63.200 -0.011 0.000 1.150 110 S HN 0.214 nan 8.310 nan 0.000 0.521 111 A N 2.358 125.160 122.820 -0.031 0.000 3.355 111 A HA 0.487 4.807 4.320 0.000 0.000 0.290 111 A C -2.900 174.655 177.584 -0.048 0.000 0.973 111 A CA -1.304 50.718 52.037 -0.025 0.000 0.933 111 A CB -0.022 18.974 19.000 -0.008 0.000 1.138 111 A HN 0.456 nan 8.150 nan 0.000 0.490 112 P HA 0.118 nan 4.420 nan 0.000 0.268 112 P C -0.076 177.151 177.300 -0.121 0.000 1.204 112 P CA 0.398 63.386 63.100 -0.186 0.000 0.768 112 P CB 0.799 32.230 31.700 -0.448 0.000 0.842 113 L N 3.989 125.161 121.223 -0.085 0.000 2.453 113 L HA 0.164 4.504 4.340 0.000 0.000 0.272 113 L C 1.187 178.124 176.870 0.111 0.000 1.182 113 L CA -0.382 54.461 54.840 0.005 0.000 0.858 113 L CB -0.040 41.984 42.059 -0.059 0.000 1.120 113 L HN 0.289 nan 8.230 nan 0.000 0.474 114 I N 5.011 125.702 120.570 0.202 0.000 2.436 114 I HA 0.095 4.265 4.170 0.000 0.000 0.289 114 I C 0.062 176.335 176.117 0.260 0.000 1.083 114 I CA 0.193 61.662 61.300 0.282 0.000 1.372 114 I CB 0.240 38.417 38.000 0.294 0.000 1.408 114 I HN 0.445 nan 8.210 nan 0.000 0.516 115 I N 5.023 125.743 120.570 0.250 0.000 3.174 115 I HA 0.731 4.901 4.170 0.000 0.000 0.313 115 I C -0.552 175.669 176.117 0.173 0.000 1.155 115 I CA -0.759 60.647 61.300 0.176 0.000 0.977 115 I CB 2.016 40.056 38.000 0.065 0.000 1.248 115 I HN 0.389 nan 8.210 nan 0.000 0.453 116 R N 0.205 120.786 120.500 0.135 0.000 2.810 116 R HA 0.437 4.777 4.340 0.000 0.000 0.266 116 R C -1.145 175.223 176.300 0.114 0.000 1.061 116 R CA -1.006 55.154 56.100 0.099 0.000 0.943 116 R CB 1.490 31.862 30.300 0.119 0.000 1.237 116 R HN 0.780 nan 8.270 nan 0.000 0.459 117 E N 0.320 120.593 120.200 0.121 0.000 2.210 117 E HA -0.155 4.195 4.350 0.000 0.000 0.201 117 E C -2.483 174.284 176.600 0.278 0.000 1.339 117 E CA 0.476 57.024 56.400 0.246 0.000 0.699 117 E CB -1.191 28.670 29.700 0.268 0.000 1.126 117 E HN 0.241 nan 8.360 nan 0.000 0.355 118 P HA 0.504 nan 4.420 nan 0.000 0.276 118 P C -0.249 177.118 177.300 0.112 0.000 1.261 118 P CA -0.370 62.842 63.100 0.186 0.000 0.800 118 P CB 0.627 32.503 31.700 0.295 0.000 1.066 119 F N -2.055 117.720 119.950 -0.292 0.000 2.807 119 F HA 0.665 5.192 4.527 0.000 0.000 0.316 119 F C -1.994 173.584 175.800 -0.370 0.000 1.162 119 F CA -1.183 56.203 58.000 -1.025 0.000 0.910 119 F CB 0.498 39.015 39.000 -0.805 0.000 1.314 119 F HN 0.064 nan 8.300 nan 0.000 0.454 120 I N 1.735 122.171 120.570 -0.222 0.000 2.689 120 I HA 0.872 5.042 4.170 0.000 0.000 0.299 120 I C -0.757 175.441 176.117 0.135 0.000 1.059 120 I CA -1.147 60.062 61.300 -0.152 0.000 1.055 120 I CB 2.138 39.698 38.000 -0.733 0.000 1.243 120 I HN 1.023 nan 8.210 nan 0.000 0.425 121 A N 3.822 126.811 122.820 0.281 0.000 2.520 121 A HA 0.784 5.104 4.320 0.000 0.000 0.298 121 A C -1.504 176.394 177.584 0.524 0.000 1.051 121 A CA -0.432 51.889 52.037 0.473 0.000 0.690 121 A CB 1.414 20.795 19.000 0.635 0.000 1.281 121 A HN 0.727 nan 8.150 nan 0.000 0.402 122 c N 1.020 119.881 118.600 0.435 0.000 2.507 122 c HA 0.913 5.483 4.570 0.000 0.000 0.319 122 c C 1.109 175.267 174.090 0.113 0.000 1.208 122 c CA -0.061 56.471 56.329 0.338 0.000 1.619 122 c CB 1.289 43.963 42.510 0.273 0.000 2.230 122 c HN 1.224 nan 8.230 nan 0.000 0.492 123 G N 1.492 110.252 108.800 -0.068 0.000 2.795 123 G HA2 0.574 4.534 3.960 0.000 0.000 0.267 123 G HA3 0.574 4.534 3.960 0.000 0.000 0.267 123 G C -2.005 172.737 174.900 -0.263 0.000 1.362 123 G CA -0.677 44.096 45.100 -0.546 0.000 1.048 123 G HN 0.447 nan 8.290 nan 0.000 0.547 124 P HA 0.052 nan 4.420 nan 0.000 0.226 124 P C 1.032 178.294 177.300 -0.064 0.000 1.153 124 P CA 1.274 64.307 63.100 -0.112 0.000 0.777 124 P CB 0.188 31.839 31.700 -0.083 0.000 0.794 125 K N -2.607 117.750 120.400 -0.071 0.000 2.474 125 K HA 0.280 4.600 4.320 0.000 0.000 0.204 125 K C 0.634 177.250 176.600 0.028 0.000 1.220 125 K CA -0.130 56.151 56.287 -0.010 0.000 0.966 125 K CB 0.798 33.298 32.500 0.000 0.000 1.049 125 K HN -0.100 nan 8.250 nan 0.000 0.554 126 E N 0.604 120.838 120.200 0.057 0.000 2.314 126 E HA 0.361 4.711 4.350 0.000 0.000 0.272 126 E C -1.485 175.224 176.600 0.181 0.000 0.884 126 E CA -0.985 55.486 56.400 0.117 0.000 0.753 126 E CB 2.330 32.132 29.700 0.171 0.000 1.213 126 E HN 0.185 nan 8.360 nan 0.000 0.432 127 c N 3.211 121.888 118.600 0.129 0.000 2.329 127 c HA 0.474 5.044 4.570 0.000 0.000 0.329 127 c C -0.184 173.912 174.090 0.009 0.000 1.275 127 c CA -0.696 55.714 56.329 0.135 0.000 1.726 127 c CB 0.295 42.865 42.510 0.100 0.000 2.291 127 c HN 0.545 nan 8.230 nan 0.000 0.514 128 K N 1.596 121.962 120.400 -0.057 0.000 2.207 128 K HA 0.354 4.674 4.320 0.000 0.000 0.255 128 K C -0.547 175.791 176.600 -0.435 0.000 0.941 128 K CA -0.379 55.664 56.287 -0.407 0.000 0.825 128 K CB 1.379 33.347 32.500 -0.887 0.000 1.119 128 K HN 0.817 nan 8.250 nan 0.000 0.430 129 H N 3.897 122.599 119.070 -0.612 0.000 2.581 129 H HA 0.250 4.806 4.556 0.000 0.000 0.308 129 H C -1.064 173.853 175.328 -0.685 0.000 1.040 129 H CA -0.730 55.030 56.048 -0.480 0.000 1.231 129 H CB 0.343 29.937 29.762 -0.280 0.000 1.396 129 H HN 0.356 nan 8.280 nan 0.000 0.467 130 F N 2.897 122.483 119.950 -0.607 0.000 2.408 130 F HA 0.653 5.180 4.527 0.000 0.000 0.325 130 F C 0.350 175.736 175.800 -0.690 0.000 1.082 130 F CA -0.216 57.306 58.000 -0.797 0.000 1.032 130 F CB 1.765 39.939 39.000 -1.376 0.000 1.259 130 F HN 0.616 nan 8.300 nan 0.000 0.503 131 A N 0.949 123.618 122.820 -0.252 0.000 2.586 131 A HA 0.662 4.982 4.320 0.000 0.000 0.291 131 A C -1.954 175.609 177.584 -0.036 0.000 1.062 131 A CA -0.817 51.143 52.037 -0.127 0.000 0.666 131 A CB 0.995 19.880 19.000 -0.191 0.000 1.281 131 A HN 0.672 nan 8.150 nan 0.000 0.421 132 L N 1.959 123.204 121.223 0.037 0.000 2.270 132 L HA 0.422 4.762 4.340 0.000 0.000 0.286 132 L C 0.711 177.583 176.870 0.002 0.000 1.059 132 L CA -0.313 54.551 54.840 0.040 0.000 0.839 132 L CB 1.186 43.301 42.059 0.093 0.000 1.221 132 L HN 0.818 nan 8.230 nan 0.000 0.431 133 T N 0.719 115.256 114.554 -0.028 0.000 2.882 133 T HA 0.138 4.488 4.350 0.000 0.000 0.287 133 T C 0.863 175.600 174.700 0.063 0.000 1.014 133 T CA -0.209 61.898 62.100 0.010 0.000 1.049 133 T CB 0.469 69.278 68.868 -0.099 0.000 1.001 133 T HN 0.502 nan 8.240 nan 0.000 0.525 134 H N 3.032 122.220 119.070 0.196 0.000 2.519 134 H HA 0.084 4.640 4.556 0.000 0.000 0.289 134 H C -0.299 175.224 175.328 0.325 0.000 1.040 134 H CA -0.036 56.164 56.048 0.254 0.000 1.165 134 H CB -0.163 29.737 29.762 0.230 0.000 1.462 134 H HN 0.794 nan 8.280 nan 0.000 0.555 135 Y N 0.133 120.583 120.300 0.250 0.000 3.389 135 Y HA -0.243 4.307 4.550 0.000 0.000 0.213 135 Y C -0.258 175.738 175.900 0.161 0.000 1.272 135 Y CA 0.286 58.513 58.100 0.212 0.000 1.444 135 Y CB -1.448 37.093 38.460 0.136 0.000 1.445 135 Y HN 0.434 nan 8.280 nan 0.000 0.583 136 A N -0.376 122.656 122.820 0.353 0.000 2.609 136 A HA 1.018 5.338 4.320 0.000 0.000 0.291 136 A C -0.989 176.761 177.584 0.276 0.000 1.096 136 A CA -0.214 52.026 52.037 0.339 0.000 0.684 136 A CB 1.241 20.478 19.000 0.396 0.000 1.282 136 A HN 1.280 nan 8.150 nan 0.000 0.412 137 A N 0.085 123.060 122.820 0.258 0.000 2.479 137 A HA 0.823 5.143 4.320 0.000 0.000 0.296 137 A C -0.920 176.770 177.584 0.177 0.000 1.121 137 A CA -0.508 51.632 52.037 0.172 0.000 0.743 137 A CB 1.640 20.709 19.000 0.116 0.000 1.323 137 A HN 0.879 nan 8.150 nan 0.000 0.415 138 Q N 1.162 120.995 119.800 0.056 0.000 2.333 138 Q HA 0.490 4.830 4.340 0.000 0.000 0.268 138 Q C -2.694 173.266 176.000 -0.066 0.000 1.007 138 Q CA -2.089 53.682 55.803 -0.053 0.000 0.810 138 Q CB 2.262 30.709 28.738 -0.486 0.000 1.264 138 Q HN 0.529 nan 8.270 nan 0.000 0.452 139 P HA 0.441 nan 4.420 nan 0.000 0.274 139 P C -0.468 176.858 177.300 0.044 0.000 1.237 139 P CA 0.111 63.248 63.100 0.061 0.000 0.793 139 P CB 1.300 33.018 31.700 0.030 0.000 0.977 140 G N -0.961 107.806 108.800 -0.054 0.000 2.428 140 G HA2 0.479 4.439 3.960 0.000 0.000 0.304 140 G HA3 0.479 4.439 3.960 0.000 0.000 0.304 140 G C -0.636 173.917 174.900 -0.580 0.000 1.303 140 G CA -0.150 44.836 45.100 -0.190 0.000 0.825 140 G HN 0.525 nan 8.290 nan 0.000 0.484 141 G N -1.349 107.111 108.800 -0.568 0.000 3.969 141 G HA2 0.418 4.378 3.960 0.000 0.000 0.291 141 G HA3 0.418 4.378 3.960 0.000 0.000 0.291 141 G C -0.333 174.115 174.900 -0.753 0.000 1.016 141 G CA 0.095 44.774 45.100 -0.702 0.000 0.819 141 G HN 0.336 nan 8.290 nan 0.000 0.493 142 Y N -0.001 120.206 120.300 -0.155 0.000 2.720 142 Y HA 0.310 4.860 4.550 0.000 0.000 0.268 142 Y C 1.367 177.370 175.900 0.171 0.000 1.142 142 Y CA -1.479 56.636 58.100 0.025 0.000 1.193 142 Y CB 0.000 38.508 38.460 0.080 0.000 1.176 142 Y HN 0.172 nan 8.280 nan 0.000 0.542 143 Y N -0.487 119.906 120.300 0.155 0.000 2.165 143 Y HA -0.215 4.335 4.550 0.000 0.000 0.286 143 Y C 1.335 177.291 175.900 0.093 0.000 1.155 143 Y CA 0.223 58.411 58.100 0.146 0.000 1.164 143 Y CB -0.922 37.634 38.460 0.160 0.000 0.978 143 Y HN 0.144 nan 8.280 nan 0.000 0.513 144 N N 0.497 119.336 118.700 0.232 0.000 2.374 144 N HA 0.169 4.909 4.740 0.000 0.000 0.269 144 N C 1.011 176.583 175.510 0.103 0.000 1.310 144 N CA 1.493 54.623 53.050 0.134 0.000 0.877 144 N CB 0.144 38.690 38.487 0.099 0.000 1.096 144 N HN 0.564 nan 8.380 nan 0.000 0.484 145 G N 1.610 110.431 108.800 0.036 0.000 2.184 145 G HA2 -0.281 3.679 3.960 0.000 0.000 0.206 145 G HA3 -0.281 3.679 3.960 0.000 0.000 0.206 145 G C 0.873 175.664 174.900 -0.181 0.000 0.995 145 G CA 0.509 45.604 45.100 -0.008 0.000 0.651 145 G HN 0.722 nan 8.290 nan 0.000 0.511 146 T N -1.628 112.784 114.554 -0.236 0.000 3.088 146 T HA 0.209 4.559 4.350 0.000 0.000 0.259 146 T C 1.958 176.421 174.700 -0.395 0.000 1.122 146 T CA 1.109 62.863 62.100 -0.576 0.000 1.095 146 T CB -0.066 68.701 68.868 -0.170 0.000 0.930 146 T HN 0.383 nan 8.240 nan 0.000 0.508 147 R N 1.119 121.452 120.500 -0.279 0.000 2.193 147 R HA 0.184 4.524 4.340 0.000 0.000 0.213 147 R C 1.547 177.751 176.300 -0.160 0.000 1.055 147 R CA 0.354 56.220 56.100 -0.389 0.000 0.995 147 R CB -0.361 29.702 30.300 -0.395 0.000 0.893 147 R HN 0.513 nan 8.270 nan 0.000 0.459 148 G N 0.376 109.142 108.800 -0.057 0.000 2.636 148 G HA2 -0.060 3.900 3.960 0.000 0.000 0.246 148 G HA3 -0.060 3.900 3.960 0.000 0.000 0.246 148 G C -0.079 174.918 174.900 0.161 0.000 1.216 148 G CA -0.414 44.712 45.100 0.044 0.000 0.854 148 G HN 0.022 nan 8.290 nan 0.000 0.572 149 D N -0.149 120.293 120.400 0.070 0.000 2.259 149 D HA 0.065 4.705 4.640 0.000 0.000 0.216 149 D C 0.995 177.282 176.300 -0.022 0.000 0.961 149 D CA 0.840 54.866 54.000 0.044 0.000 0.878 149 D CB 0.398 41.181 40.800 -0.028 0.000 1.009 149 D HN 0.336 nan 8.370 nan 0.000 0.490 150 R N 0.430 120.840 120.500 -0.150 0.000 2.628 150 R HA 0.494 4.835 4.340 0.000 0.000 0.288 150 R C -0.778 175.473 176.300 -0.082 0.000 0.980 150 R CA -0.707 55.185 56.100 -0.347 0.000 0.891 150 R CB 1.851 31.454 30.300 -1.162 0.000 1.188 150 R HN 0.056 nan 8.270 nan 0.000 0.450 151 N N -0.580 118.191 118.700 0.119 0.000 3.277 151 N HA 0.170 4.910 4.740 0.000 0.000 0.278 151 N C -0.645 175.028 175.510 0.273 0.000 1.544 151 N CA -1.075 52.079 53.050 0.173 0.000 0.869 151 N CB 0.831 39.427 38.487 0.180 0.000 1.584 151 N HN 0.276 nan 8.380 nan 0.000 0.564 152 K N -0.472 120.046 120.400 0.197 0.000 2.525 152 K HA 0.299 4.619 4.320 0.000 0.000 0.192 152 K C 0.632 177.340 176.600 0.180 0.000 1.029 152 K CA 0.577 56.969 56.287 0.174 0.000 1.029 152 K CB -0.286 32.281 32.500 0.110 0.000 0.814 152 K HN 0.411 nan 8.250 nan 0.000 0.503 153 L N -0.403 120.950 121.223 0.217 0.000 2.470 153 L HA 0.139 4.479 4.340 0.000 0.000 0.219 153 L C 0.797 177.982 176.870 0.525 0.000 1.071 153 L CA -0.355 54.654 54.840 0.282 0.000 0.850 153 L CB 0.133 42.296 42.059 0.174 0.000 1.040 153 L HN -0.030 nan 8.230 nan 0.000 0.475 154 R N 0.391 121.106 120.500 0.358 0.000 2.523 154 R HA -0.025 4.315 4.340 0.000 0.000 0.281 154 R C -0.977 175.504 176.300 0.303 0.000 0.969 154 R CA 0.786 57.051 56.100 0.274 0.000 1.093 154 R CB -0.026 30.384 30.300 0.182 0.000 0.917 154 R HN 0.089 nan 8.270 nan 0.000 0.408 155 H N 1.708 120.856 119.070 0.130 0.000 2.930 155 H HA 0.319 4.875 4.556 0.000 0.000 0.371 155 H C -1.291 174.036 175.328 -0.001 0.000 1.169 155 H CA -0.812 55.298 56.048 0.104 0.000 1.157 155 H CB 1.354 31.231 29.762 0.192 0.000 1.789 155 H HN 0.376 nan 8.280 nan 0.000 0.547 156 L N 3.992 125.278 121.223 0.104 0.000 2.319 156 L HA 0.405 4.745 4.340 0.000 0.000 0.280 156 L C -0.839 176.069 176.870 0.063 0.000 1.099 156 L CA -0.168 54.725 54.840 0.089 0.000 0.828 156 L CB -0.464 41.665 42.059 0.116 0.000 1.150 156 L HN 0.593 nan 8.230 nan 0.000 0.442 157 I N 2.173 122.707 120.570 -0.061 0.000 3.002 157 I HA 0.964 5.134 4.170 0.000 0.000 0.310 157 I C -0.479 175.542 176.117 -0.159 0.000 1.087 157 I CA -0.403 60.756 61.300 -0.234 0.000 1.017 157 I CB 2.227 39.824 38.000 -0.672 0.000 1.226 157 I HN 0.620 nan 8.210 nan 0.000 0.443 158 S N 2.187 117.726 115.700 -0.269 0.000 2.570 158 S HA 0.924 5.394 4.470 0.000 0.000 0.270 158 S C -0.794 173.562 174.600 -0.407 0.000 1.149 158 S CA -0.202 57.707 58.200 -0.485 0.000 0.837 158 S CB 1.379 64.099 63.200 -0.801 0.000 1.124 158 S HN 1.849 nan 8.310 nan 0.000 0.465 159 V N -1.092 118.571 119.914 -0.417 0.000 3.102 159 V HA 0.699 4.819 4.120 0.000 0.000 0.312 159 V C -0.296 175.638 176.094 -0.266 0.000 1.135 159 V CA -1.327 60.805 62.300 -0.280 0.000 1.022 159 V CB 1.520 33.229 31.823 -0.189 0.000 1.056 159 V HN 1.223 nan 8.190 nan 0.000 0.436 160 K N 1.596 121.887 120.400 -0.182 0.000 2.451 160 K HA 0.259 4.579 4.320 0.000 0.000 0.280 160 K C -0.335 176.212 176.600 -0.088 0.000 1.020 160 K CA -0.490 55.717 56.287 -0.132 0.000 1.008 160 K CB 0.670 33.120 32.500 -0.084 0.000 0.917 160 K HN 0.756 nan 8.250 nan 0.000 0.478 161 L N 4.911 126.088 121.223 -0.076 0.000 2.559 161 L HA 0.096 4.436 4.340 0.000 0.000 0.274 161 L C 1.040 177.891 176.870 -0.033 0.000 1.205 161 L CA 2.158 56.965 54.840 -0.055 0.000 0.907 161 L CB 0.333 42.352 42.059 -0.065 0.000 1.153 161 L HN 0.999 nan 8.230 nan 0.000 0.490 162 G N 2.782 111.569 108.800 -0.023 0.000 2.253 162 G HA2 -0.176 3.784 3.960 0.000 0.000 0.209 162 G HA3 -0.176 3.784 3.960 0.000 0.000 0.209 162 G C 0.178 175.076 174.900 -0.003 0.000 0.997 162 G CA -0.207 44.888 45.100 -0.009 0.000 0.640 162 G HN 0.533 nan 8.290 nan 0.000 0.496 163 K N 1.194 121.586 120.400 -0.012 0.000 2.143 163 K HA 0.555 4.875 4.320 0.000 0.000 0.272 163 K C 0.550 177.149 176.600 -0.002 0.000 1.001 163 K CA -0.843 55.430 56.287 -0.023 0.000 0.915 163 K CB 1.546 34.015 32.500 -0.053 0.000 1.047 163 K HN 0.170 nan 8.250 nan 0.000 0.458 164 I N 4.642 125.207 120.570 -0.009 0.000 2.517 164 I HA 0.039 4.209 4.170 0.000 0.000 0.285 164 I C -1.855 174.234 176.117 -0.047 0.000 1.106 164 I CA -2.485 58.820 61.300 0.007 0.000 1.402 164 I CB -0.058 37.949 38.000 0.011 0.000 1.399 164 I HN 0.153 nan 8.210 nan 0.000 0.535 165 P HA 0.118 nan 4.420 nan 0.000 0.268 165 P C -0.080 177.149 177.300 -0.120 0.000 1.541 165 P CA -0.101 62.921 63.100 -0.130 0.000 1.093 165 P CB -0.212 31.372 31.700 -0.195 0.000 1.551 166 T N -1.500 112.996 114.554 -0.098 0.000 2.910 166 T HA 0.276 4.626 4.350 0.000 0.000 0.279 166 T C 1.438 176.109 174.700 -0.048 0.000 0.989 166 T CA -0.714 61.341 62.100 -0.075 0.000 0.968 166 T CB 0.368 69.192 68.868 -0.072 0.000 1.135 166 T HN -0.075 nan 8.240 nan 0.000 0.562 167 V N 0.994 120.902 119.914 -0.011 0.000 2.332 167 V HA -0.145 3.975 4.120 0.000 0.000 0.248 167 V C 2.700 178.814 176.094 0.033 0.000 1.055 167 V CA 2.070 64.395 62.300 0.042 0.000 1.038 167 V CB -0.959 30.886 31.823 0.036 0.000 0.651 167 V HN 0.903 nan 8.190 nan 0.000 0.450 168 E N -0.339 119.854 120.200 -0.012 0.000 2.122 168 E HA -0.114 4.236 4.350 0.000 0.000 0.190 168 E C 2.020 178.598 176.600 -0.038 0.000 0.977 168 E CA 0.746 57.132 56.400 -0.024 0.000 0.820 168 E CB -0.151 29.527 29.700 -0.037 0.000 0.770 168 E HN 0.499 nan 8.360 nan 0.000 0.462 169 N N 0.615 119.282 118.700 -0.056 0.000 2.270 169 N HA -0.025 4.715 4.740 0.000 0.000 0.181 169 N C 0.390 175.841 175.510 -0.097 0.000 1.016 169 N CA 0.443 53.447 53.050 -0.077 0.000 0.870 169 N CB 0.092 38.527 38.487 -0.087 0.000 0.979 169 N HN -0.078 nan 8.380 nan 0.000 0.431 170 S N 0.194 115.832 115.700 -0.103 0.000 2.600 170 S HA 0.307 4.777 4.470 0.000 0.000 0.265 170 S C 0.262 174.788 174.600 -0.123 0.000 1.325 170 S CA -0.460 57.636 58.200 -0.173 0.000 1.002 170 S CB 1.409 64.442 63.200 -0.279 0.000 0.921 170 S HN 0.187 nan 8.310 nan 0.000 0.554 171 I N 0.793 121.222 120.570 -0.234 0.000 2.545 171 I HA 0.478 4.648 4.170 0.000 0.000 0.292 171 I C -1.646 174.246 176.117 -0.374 0.000 1.040 171 I CA -0.975 60.188 61.300 -0.227 0.000 1.068 171 I CB 0.976 38.764 38.000 -0.352 0.000 1.251 171 I HN 0.497 nan 8.210 nan 0.000 0.424 172 F N 6.641 126.368 119.950 -0.372 0.000 2.371 172 F HA 0.354 4.881 4.527 -0.000 0.000 0.363 172 F C 1.308 176.951 175.800 -0.262 0.000 1.122 172 F CA -0.365 57.482 58.000 -0.255 0.000 1.129 172 F CB 0.657 39.536 39.000 -0.201 0.000 1.173 172 F HN 0.549 nan 8.300 nan 0.000 0.489 173 H N 3.791 122.868 119.070 0.011 0.000 2.329 173 H HA 0.167 4.723 4.556 0.000 0.000 0.306 173 H C 0.491 175.862 175.328 0.072 0.000 1.062 173 H CA 1.277 57.259 56.048 -0.111 0.000 1.364 173 H CB 0.441 30.011 29.762 -0.321 0.000 1.409 173 H HN 0.548 nan 8.280 nan 0.000 0.519 174 M N -1.488 118.281 119.600 0.280 0.000 2.694 174 M HA 0.580 5.060 4.480 0.000 0.000 0.276 174 M C -1.563 174.688 176.300 -0.082 0.000 1.167 174 M CA -0.963 54.473 55.300 0.227 0.000 0.849 174 M CB 2.279 35.035 32.600 0.260 0.000 1.705 174 M HN -0.073 nan 8.290 nan 0.000 0.504 175 A N 1.698 124.275 122.820 -0.405 0.000 2.511 175 A HA 0.710 5.030 4.320 0.000 0.000 0.242 175 A C 0.100 177.454 177.584 -0.383 0.000 1.069 175 A CA 0.524 52.071 52.037 -0.817 0.000 0.763 175 A CB -0.501 18.217 19.000 -0.470 0.000 1.001 175 A HN 1.943 nan 8.150 nan 0.000 0.498 176 A N 2.467 125.096 122.820 -0.318 0.000 2.573 176 A HA 0.537 4.858 4.320 0.000 0.000 0.299 176 A C -0.329 177.195 177.584 -0.100 0.000 1.060 176 A CA -0.192 51.682 52.037 -0.271 0.000 0.736 176 A CB 0.274 19.185 19.000 -0.147 0.000 1.280 176 A HN 1.604 nan 8.150 nan 0.000 0.401 177 W N 1.403 122.702 121.300 -0.001 0.000 2.818 177 W HA 0.593 5.253 4.660 -0.000 0.000 0.403 177 W C -0.090 176.450 176.519 0.034 0.000 0.991 177 W CA 0.139 57.489 57.345 0.008 0.000 1.925 177 W CB 0.284 29.750 29.460 0.010 0.000 1.166 177 W HN 0.872 nan 8.180 nan 0.000 0.605 178 S N 0.410 116.236 115.700 0.211 0.000 2.543 178 S HA 0.690 5.160 4.470 0.000 0.000 0.273 178 S C -0.578 174.052 174.600 0.050 0.000 1.152 178 S CA -0.020 58.299 58.200 0.198 0.000 0.910 178 S CB 1.297 64.661 63.200 0.274 0.000 1.105 178 S HN 0.340 nan 8.310 nan 0.000 0.465 179 G N 1.173 110.018 108.800 0.075 0.000 2.727 179 G HA2 0.825 4.785 3.960 0.000 0.000 0.289 179 G HA3 0.825 4.785 3.960 0.000 0.000 0.289 179 G C -1.124 173.742 174.900 -0.056 0.000 1.418 179 G CA -0.314 44.817 45.100 0.051 0.000 0.818 179 G HN 1.074 nan 8.290 nan 0.000 0.486 180 S N -2.169 113.496 115.700 -0.058 0.000 2.627 180 S HA 0.861 5.332 4.470 0.000 0.000 0.268 180 S C -1.323 173.217 174.600 -0.100 0.000 1.130 180 S CA 0.472 58.515 58.200 -0.261 0.000 0.819 180 S CB 1.228 64.264 63.200 -0.273 0.000 1.100 180 S HN 2.407 nan 8.310 nan 0.000 0.465 181 A N 0.481 123.217 122.820 -0.140 0.000 2.597 181 A HA 0.840 5.160 4.320 0.000 0.000 0.292 181 A C -0.982 176.613 177.584 0.017 0.000 1.057 181 A CA -0.130 51.799 52.037 -0.180 0.000 0.674 181 A CB 0.477 19.033 19.000 -0.739 0.000 1.278 181 A HN 2.280 nan 8.150 nan 0.000 0.416 182 c N -0.619 118.044 118.600 0.105 0.000 3.302 182 c HA 0.776 5.346 4.570 0.000 0.000 0.347 182 c C -0.857 173.234 174.090 0.002 0.000 1.218 182 c CA -0.759 55.657 56.329 0.145 0.000 1.234 182 c CB 0.348 42.901 42.510 0.070 0.000 1.551 182 c HN 1.340 nan 8.230 nan 0.000 0.501 183 H N 0.921 119.789 119.070 -0.335 0.000 2.467 183 H HA 0.544 5.100 4.556 0.000 0.000 0.326 183 H C 0.640 175.813 175.328 -0.257 0.000 1.094 183 H CA 0.300 55.968 56.048 -0.634 0.000 1.253 183 H CB 1.429 30.492 29.762 -1.166 0.000 1.439 183 H HN 0.835 nan 8.280 nan 0.000 0.479 184 D N 2.306 122.536 120.400 -0.283 0.000 2.349 184 D HA 0.150 4.790 4.640 0.000 0.000 0.214 184 D C 1.493 177.888 176.300 0.158 0.000 1.063 184 D CA 0.614 54.612 54.000 -0.002 0.000 0.847 184 D CB 0.536 41.381 40.800 0.074 0.000 0.933 184 D HN 0.813 nan 8.370 nan 0.000 0.513 185 G N 0.386 109.261 108.800 0.126 0.000 2.307 185 G HA2 -0.277 3.683 3.960 0.000 0.000 0.210 185 G HA3 -0.277 3.683 3.960 0.000 0.000 0.210 185 G C 1.177 176.121 174.900 0.074 0.000 1.005 185 G CA 0.176 45.391 45.100 0.193 0.000 0.634 185 G HN 0.370 nan 8.290 nan 0.000 0.496 186 K N -0.219 120.114 120.400 -0.111 0.000 2.350 186 K HA 0.422 4.742 4.320 0.000 0.000 0.196 186 K C 0.464 176.879 176.600 -0.309 0.000 1.084 186 K CA 0.880 57.065 56.287 -0.171 0.000 0.967 186 K CB 0.852 33.226 32.500 -0.210 0.000 0.950 186 K HN 0.268 nan 8.250 nan 0.000 0.512 187 E N -0.678 119.110 120.200 -0.688 0.000 2.388 187 E HA 0.162 4.512 4.350 0.000 0.000 0.280 187 E C -1.988 174.048 176.600 -0.940 0.000 1.019 187 E CA -0.629 55.324 56.400 -0.744 0.000 0.806 187 E CB 0.533 29.785 29.700 -0.747 0.000 1.246 187 E HN 0.000 nan 8.360 nan 0.000 0.443 188 W N 1.953 122.947 121.300 -0.509 0.000 2.266 188 W HA 0.402 5.062 4.660 -0.000 0.000 0.317 188 W C 0.130 176.338 176.519 -0.518 0.000 1.310 188 W CA 0.021 57.098 57.345 -0.447 0.000 1.207 188 W CB 1.356 30.557 29.460 -0.433 0.000 1.199 188 W HN 0.198 nan 8.180 nan 0.000 0.544 189 T N 3.811 118.275 114.554 -0.151 0.000 2.794 189 T HA 0.390 4.740 4.350 0.000 0.000 0.280 189 T C -1.189 173.355 174.700 -0.259 0.000 0.987 189 T CA -0.471 61.604 62.100 -0.042 0.000 0.993 189 T CB 0.408 69.323 68.868 0.079 0.000 0.939 189 T HN 0.065 nan 8.240 nan 0.000 0.449 190 Y N 1.988 122.331 120.300 0.072 0.000 2.393 190 Y HA 0.680 5.230 4.550 -0.000 0.000 0.341 190 Y C -0.044 175.839 175.900 -0.028 0.000 0.988 190 Y CA -1.207 56.870 58.100 -0.038 0.000 1.078 190 Y CB 1.201 39.605 38.460 -0.094 0.000 1.203 190 Y HN 0.463 nan 8.280 nan 0.000 0.453 191 I N 2.230 122.850 120.570 0.082 0.000 2.466 191 I HA 0.741 4.911 4.170 0.000 0.000 0.289 191 I C -0.068 176.055 176.117 0.009 0.000 1.026 191 I CA -0.375 60.940 61.300 0.026 0.000 1.078 191 I CB 2.207 40.187 38.000 -0.033 0.000 1.249 191 I HN 0.785 nan 8.210 nan 0.000 0.429 192 G N 5.041 113.833 108.800 -0.014 0.000 2.731 192 G HA2 0.639 4.599 3.960 0.000 0.000 0.298 192 G HA3 0.639 4.599 3.960 0.000 0.000 0.298 192 G C -1.668 173.125 174.900 -0.178 0.000 1.424 192 G CA -0.440 44.614 45.100 -0.076 0.000 1.029 192 G HN 0.295 nan 8.290 nan 0.000 0.518 193 V N 2.944 122.666 119.914 -0.320 0.000 2.459 193 V HA 0.685 4.805 4.120 0.000 0.000 0.295 193 V C -0.572 174.864 176.094 -1.097 0.000 1.029 193 V CA -0.572 61.404 62.300 -0.541 0.000 0.874 193 V CB 1.442 32.971 31.823 -0.489 0.000 0.985 193 V HN 0.995 nan 8.190 nan 0.000 0.438 194 D N 2.534 122.371 120.400 -0.938 0.000 2.867 194 D HA 0.787 5.427 4.640 0.000 0.000 0.308 194 D C 0.013 176.105 176.300 -0.347 0.000 1.202 194 D CA 0.036 53.387 54.000 -1.082 0.000 1.035 194 D CB 1.650 42.093 40.800 -0.595 0.000 1.427 194 D HN 1.210 nan 8.370 nan 0.000 0.570 195 G N -0.750 108.082 108.800 0.053 0.000 2.541 195 G HA2 0.152 4.112 3.960 0.000 0.000 0.686 195 G HA3 0.152 4.112 3.960 0.000 0.000 0.686 195 G C -2.985 172.120 174.900 0.343 0.000 1.286 195 G CA -0.479 44.720 45.100 0.165 0.000 0.894 195 G HN 0.659 nan 8.290 nan 0.000 0.575 196 P HA 0.370 nan 4.420 nan 0.000 0.274 196 P C 0.717 178.121 177.300 0.173 0.000 1.246 196 P CA -0.138 63.066 63.100 0.175 0.000 0.795 196 P CB 0.939 32.701 31.700 0.103 0.000 1.006 197 E N 1.200 121.451 120.200 0.084 0.000 2.086 197 E HA -0.245 4.105 4.350 0.000 0.000 0.205 197 E C 1.436 178.067 176.600 0.051 0.000 1.027 197 E CA 2.358 58.776 56.400 0.030 0.000 0.830 197 E CB -0.945 28.744 29.700 -0.018 0.000 0.751 197 E HN 0.719 nan 8.360 nan 0.000 0.456 198 N N -1.292 117.436 118.700 0.047 0.000 2.322 198 N HA -0.009 4.731 4.740 0.000 0.000 0.194 198 N C 0.266 175.804 175.510 0.048 0.000 1.126 198 N CA 0.140 53.211 53.050 0.034 0.000 0.845 198 N CB 0.356 38.857 38.487 0.022 0.000 0.976 198 N HN -0.089 nan 8.380 nan 0.000 0.475 199 N N 0.322 119.070 118.700 0.079 0.000 2.542 199 N HA 0.154 4.895 4.740 0.000 0.000 0.253 199 N C -0.985 174.596 175.510 0.118 0.000 1.461 199 N CA -0.169 52.934 53.050 0.088 0.000 1.115 199 N CB 0.464 38.996 38.487 0.074 0.000 1.439 199 N HN 0.357 nan 8.380 nan 0.000 0.533 200 A N 0.378 123.291 122.820 0.155 0.000 2.455 200 A HA 0.483 4.803 4.320 0.000 0.000 0.244 200 A C -0.193 177.427 177.584 0.060 0.000 1.099 200 A CA 0.202 52.341 52.037 0.169 0.000 0.786 200 A CB 0.295 19.499 19.000 0.339 0.000 1.051 200 A HN 0.427 nan 8.150 nan 0.000 0.508 201 L N -0.038 121.158 121.223 -0.045 0.000 2.516 201 L HA 0.557 4.897 4.340 0.000 0.000 0.267 201 L C -0.973 175.811 176.870 -0.144 0.000 0.957 201 L CA -0.277 54.504 54.840 -0.098 0.000 0.860 201 L CB 1.748 43.741 42.059 -0.109 0.000 1.265 201 L HN 0.730 nan 8.230 nan 0.000 0.403 202 L N 5.087 126.260 121.223 -0.084 0.000 2.305 202 L HA 0.526 4.866 4.340 0.000 0.000 0.281 202 L C -0.804 176.034 176.870 -0.053 0.000 1.085 202 L CA -0.057 54.744 54.840 -0.066 0.000 0.813 202 L CB 0.394 42.461 42.059 0.012 0.000 1.157 202 L HN 0.630 nan 8.230 nan 0.000 0.436 203 K N 6.576 126.949 120.400 -0.045 0.000 2.324 203 K HA 0.585 4.905 4.320 0.000 0.000 0.253 203 K C -1.269 175.369 176.600 0.062 0.000 0.932 203 K CA -0.615 55.681 56.287 0.015 0.000 0.799 203 K CB 2.466 34.982 32.500 0.027 0.000 1.154 203 K HN 0.514 nan 8.250 nan 0.000 0.425 204 I N 2.193 122.821 120.570 0.097 0.000 2.474 204 I HA 0.344 4.514 4.170 0.000 0.000 0.294 204 I C -0.612 175.589 176.117 0.139 0.000 1.005 204 I CA -0.822 60.537 61.300 0.098 0.000 1.113 204 I CB 1.948 39.979 38.000 0.052 0.000 1.289 204 I HN 0.467 nan 8.210 nan 0.000 0.436 205 K N 5.585 126.072 120.400 0.144 0.000 2.471 205 K HA 0.359 4.679 4.320 0.000 0.000 0.252 205 K C -1.946 174.805 176.600 0.252 0.000 0.938 205 K CA -0.600 55.738 56.287 0.086 0.000 0.796 205 K CB 1.727 34.169 32.500 -0.095 0.000 1.161 205 K HN 0.480 nan 8.250 nan 0.000 0.425 206 Y N 4.676 125.008 120.300 0.054 0.000 2.402 206 Y HA 0.357 4.907 4.550 0.000 0.000 0.332 206 Y C 0.697 176.666 175.900 0.115 0.000 0.960 206 Y CA 0.837 58.982 58.100 0.075 0.000 1.228 206 Y CB 1.009 39.489 38.460 0.033 0.000 1.120 206 Y HN 1.012 nan 8.280 nan 0.000 0.491 207 G N 4.777 113.548 108.800 -0.049 0.000 2.620 207 G HA2 -0.351 3.609 3.960 0.000 0.000 0.315 207 G HA3 -0.351 3.609 3.960 0.000 0.000 0.315 207 G C 0.921 175.895 174.900 0.124 0.000 1.179 207 G CA 0.828 45.964 45.100 0.061 0.000 0.971 207 G HN 0.500 nan 8.290 nan 0.000 0.544 208 E N 1.423 121.644 120.200 0.036 0.000 2.431 208 E HA 0.471 4.821 4.350 0.000 0.000 0.200 208 E C 1.421 177.966 176.600 -0.093 0.000 0.995 208 E CA 0.779 57.167 56.400 -0.019 0.000 0.915 208 E CB 0.394 30.102 29.700 0.014 0.000 0.930 208 E HN 0.919 nan 8.360 nan 0.000 0.496 209 A N 1.017 123.817 122.820 -0.032 0.000 2.328 209 A HA 0.380 4.700 4.320 0.000 0.000 0.284 209 A C -0.857 176.673 177.584 -0.090 0.000 1.160 209 A CA -0.375 51.662 52.037 0.001 0.000 0.818 209 A CB -0.122 18.937 19.000 0.098 0.000 1.087 209 A HN -0.009 nan 8.150 nan 0.000 0.504 210 Y N 1.802 122.166 120.300 0.108 0.000 2.496 210 Y HA 0.230 4.780 4.550 0.000 0.000 0.334 210 Y C 1.732 177.682 175.900 0.084 0.000 1.080 210 Y CA 0.942 59.098 58.100 0.093 0.000 1.355 210 Y CB 0.791 39.289 38.460 0.063 0.000 1.193 210 Y HN 0.787 nan 8.280 nan 0.000 0.523 211 T N -2.551 112.113 114.554 0.184 0.000 2.955 211 T HA 0.248 4.598 4.350 0.000 0.000 0.251 211 T C -0.078 174.671 174.700 0.082 0.000 1.002 211 T CA 0.053 62.223 62.100 0.117 0.000 0.970 211 T CB 0.545 69.463 68.868 0.084 0.000 1.091 211 T HN 0.476 nan 8.240 nan 0.000 0.495 212 D N 0.500 120.952 120.400 0.086 0.000 2.710 212 D HA 0.480 5.120 4.640 0.000 0.000 0.276 212 D C -1.399 174.930 176.300 0.049 0.000 1.267 212 D CA -0.058 53.976 54.000 0.057 0.000 0.772 212 D CB 2.096 42.916 40.800 0.034 0.000 1.299 212 D HN 0.330 nan 8.370 nan 0.000 0.421 213 T N -1.829 112.740 114.554 0.026 0.000 2.864 213 T HA 0.688 5.038 4.350 0.000 0.000 0.299 213 T C -1.514 173.193 174.700 0.012 0.000 1.166 213 T CA -0.652 61.432 62.100 -0.026 0.000 1.007 213 T CB 1.638 70.417 68.868 -0.148 0.000 1.219 213 T HN 0.322 nan 8.240 nan 0.000 0.506 214 Y N 0.666 120.861 120.300 -0.174 0.000 2.477 214 Y HA 0.521 5.071 4.550 0.000 0.000 0.347 214 Y C -0.279 175.516 175.900 -0.176 0.000 0.981 214 Y CA -0.836 57.203 58.100 -0.102 0.000 1.033 214 Y CB 1.691 40.143 38.460 -0.013 0.000 1.245 214 Y HN 0.807 nan 8.280 nan 0.000 0.455 215 H N 2.168 121.086 119.070 -0.254 0.000 2.483 215 H HA 0.201 4.757 4.556 0.000 0.000 0.338 215 H C -0.192 175.139 175.328 0.005 0.000 1.152 215 H CA -0.393 55.591 56.048 -0.107 0.000 1.264 215 H CB 2.059 31.737 29.762 -0.140 0.000 1.510 215 H HN 0.621 nan 8.280 nan 0.000 0.530 216 S N 1.747 117.545 115.700 0.164 0.000 2.558 216 S HA -0.087 4.383 4.470 0.000 0.000 0.293 216 S C 0.566 175.235 174.600 0.115 0.000 1.292 216 S CA -0.031 58.224 58.200 0.092 0.000 1.063 216 S CB -0.132 63.098 63.200 0.049 0.000 0.831 216 S HN 0.655 nan 8.310 nan 0.000 0.499 217 Y N 2.281 122.645 120.300 0.106 0.000 2.500 217 Y HA 0.695 5.245 4.550 -0.000 0.000 0.246 217 Y C 1.024 176.964 175.900 0.067 0.000 1.146 217 Y CA -0.056 58.093 58.100 0.082 0.000 1.230 217 Y CB -0.166 38.372 38.460 0.130 0.000 1.214 217 Y HN 0.607 nan 8.280 nan 0.000 0.526 218 A N 0.298 122.979 122.820 -0.231 0.000 2.585 218 A HA 0.266 4.586 4.320 0.000 0.000 0.266 218 A C 0.372 177.908 177.584 -0.080 0.000 1.178 218 A CA -0.098 51.873 52.037 -0.110 0.000 0.966 218 A CB -0.625 18.276 19.000 -0.166 0.000 1.170 218 A HN 0.435 nan 8.150 nan 0.000 0.558 219 N N 0.433 119.090 118.700 -0.072 0.000 2.721 219 N HA -0.180 4.560 4.740 0.000 0.000 0.249 219 N C -0.545 174.949 175.510 -0.026 0.000 1.072 219 N CA 1.073 54.107 53.050 -0.026 0.000 0.710 219 N CB -0.974 37.511 38.487 -0.003 0.000 0.993 219 N HN 0.439 nan 8.380 nan 0.000 0.547 220 N N 0.687 119.358 118.700 -0.049 0.000 2.827 220 N HA 0.259 4.999 4.740 0.000 0.000 0.240 220 N C -0.806 174.687 175.510 -0.028 0.000 1.352 220 N CA -0.453 52.576 53.050 -0.034 0.000 0.760 220 N CB 0.162 38.625 38.487 -0.040 0.000 1.426 220 N HN 0.277 nan 8.380 nan 0.000 0.561 221 I N 0.759 121.339 120.570 0.016 0.000 7.154 221 I HA -0.331 3.839 4.170 0.000 0.000 0.126 221 I C 0.112 176.301 176.117 0.121 0.000 1.808 221 I CA -0.007 61.336 61.300 0.072 0.000 2.123 221 I CB -0.907 37.071 38.000 -0.036 0.000 3.552 221 I HN 0.382 nan 8.210 nan 0.000 0.195 222 L N 3.665 124.961 121.223 0.121 0.000 2.653 222 L HA 0.180 4.520 4.340 0.000 0.000 0.288 222 L C 0.648 177.646 176.870 0.213 0.000 1.243 222 L CA 1.386 56.284 54.840 0.097 0.000 0.906 222 L CB 0.169 42.278 42.059 0.083 0.000 1.154 222 L HN 0.436 nan 8.230 nan 0.000 0.498 223 R N 2.174 122.755 120.500 0.135 0.000 2.680 223 R HA 0.599 4.939 4.340 0.000 0.000 0.269 223 R C -0.862 175.477 176.300 0.065 0.000 1.026 223 R CA -0.330 55.868 56.100 0.163 0.000 0.889 223 R CB 1.998 32.375 30.300 0.129 0.000 1.241 223 R HN 0.785 nan 8.270 nan 0.000 0.463 224 T N -0.746 113.839 114.554 0.052 0.000 2.633 224 T HA 0.200 4.550 4.350 0.000 0.000 0.262 224 T C 0.377 175.053 174.700 -0.039 0.000 0.920 224 T CA -0.345 61.738 62.100 -0.027 0.000 1.062 224 T CB 1.538 70.366 68.868 -0.066 0.000 1.390 224 T HN 0.582 nan 8.240 nan 0.000 0.549 225 Q N 0.023 119.758 119.800 -0.108 0.000 2.167 225 Q HA -0.006 4.334 4.340 0.000 0.000 0.202 225 Q C -0.101 175.820 176.000 -0.131 0.000 0.970 225 Q CA 0.994 56.719 55.803 -0.129 0.000 0.855 225 Q CB 0.105 28.734 28.738 -0.182 0.000 0.911 225 Q HN 0.584 nan 8.270 nan 0.000 0.438 226 E N -0.142 119.958 120.200 -0.167 0.000 2.722 226 E HA -0.180 4.170 4.350 0.000 0.000 0.265 226 E C -0.517 175.772 176.600 -0.518 0.000 1.081 226 E CA 1.208 57.516 56.400 -0.154 0.000 0.781 226 E CB -2.198 27.598 29.700 0.160 0.000 1.372 226 E HN 0.462 nan 8.360 nan 0.000 0.423 227 S N -2.641 112.519 115.700 -0.900 0.000 2.672 227 S HA 0.746 5.216 4.470 0.000 0.000 0.271 227 S C -0.347 173.715 174.600 -0.897 0.000 1.171 227 S CA -0.615 56.941 58.200 -1.074 0.000 0.817 227 S CB 1.755 64.790 63.200 -0.277 0.000 1.150 227 S HN 0.654 nan 8.310 nan 0.000 0.478 228 A N 0.786 123.369 122.820 -0.396 0.000 2.548 228 A HA 0.471 4.791 4.320 0.000 0.000 0.247 228 A C 1.042 178.582 177.584 -0.073 0.000 1.067 228 A CA -0.101 51.887 52.037 -0.081 0.000 0.757 228 A CB -1.603 17.515 19.000 0.198 0.000 0.996 228 A HN 1.571 nan 8.150 nan 0.000 0.504 229 c N 2.094 120.657 118.600 -0.062 0.000 2.711 229 c HA 0.524 5.094 4.570 0.000 0.000 0.306 229 c C 0.356 174.464 174.090 0.031 0.000 1.479 229 c CA -1.250 55.065 56.329 -0.024 0.000 2.271 229 c CB -0.184 42.306 42.510 -0.033 0.000 2.155 229 c HN 0.802 nan 8.230 nan 0.000 0.674 230 N N -0.564 118.159 118.700 0.037 0.000 2.454 230 N HA 0.404 5.144 4.740 0.000 0.000 0.291 230 N C -1.679 173.961 175.510 0.216 0.000 1.079 230 N CA -0.130 52.961 53.050 0.068 0.000 0.893 230 N CB 1.786 40.100 38.487 -0.287 0.000 1.512 230 N HN 0.763 nan 8.380 nan 0.000 0.497 231 c N 2.513 121.297 118.600 0.306 0.000 2.382 231 c HA 0.677 5.247 4.570 0.000 0.000 0.327 231 c C 0.461 174.666 174.090 0.190 0.000 1.250 231 c CA -0.802 55.643 56.329 0.194 0.000 1.707 231 c CB 0.303 42.827 42.510 0.022 0.000 2.272 231 c HN 0.675 nan 8.230 nan 0.000 0.506 232 I N 1.715 122.324 120.570 0.064 0.000 2.569 232 I HA 0.570 4.740 4.170 0.000 0.000 0.290 232 I C 0.826 176.685 176.117 -0.431 0.000 1.088 232 I CA 0.356 61.513 61.300 -0.238 0.000 1.047 232 I CB 1.599 39.540 38.000 -0.098 0.000 1.237 232 I HN 0.945 nan 8.210 nan 0.000 0.421 233 G N 4.674 112.940 108.800 -0.889 0.000 2.337 233 G HA2 -0.184 3.776 3.960 0.000 0.000 0.290 233 G HA3 -0.184 3.776 3.960 0.000 0.000 0.290 233 G C 1.051 175.328 174.900 -1.038 0.000 1.003 233 G CA 0.677 45.335 45.100 -0.737 0.000 0.825 233 G HN 2.035 nan 8.290 nan 0.000 0.509 234 G N -1.582 106.578 108.800 -1.068 0.000 2.199 234 G HA2 -0.302 3.658 3.960 0.000 0.000 0.254 234 G HA3 -0.302 3.658 3.960 0.000 0.000 0.254 234 G C 0.164 174.560 174.900 -0.839 0.000 0.982 234 G CA 0.389 44.561 45.100 -1.547 0.000 0.632 234 G HN 0.999 nan 8.290 nan 0.000 0.529 235 N N 0.627 118.996 118.700 -0.552 0.000 2.426 235 N HA 0.456 5.196 4.740 0.000 0.000 0.257 235 N C -0.112 175.183 175.510 -0.358 0.000 1.002 235 N CA 0.170 52.957 53.050 -0.438 0.000 0.942 235 N CB 1.153 39.431 38.487 -0.347 0.000 1.112 235 N HN 0.265 nan 8.380 nan 0.000 0.499 236 c N 2.888 121.252 118.600 -0.394 0.000 2.319 236 c HA 0.441 5.011 4.570 0.000 0.000 0.335 236 c C -0.076 173.788 174.090 -0.376 0.000 1.274 236 c CA -0.799 55.389 56.329 -0.236 0.000 1.806 236 c CB -1.092 41.332 42.510 -0.143 0.000 2.329 236 c HN 0.551 nan 8.230 nan 0.000 0.524 237 Y N 2.521 122.789 120.300 -0.053 0.000 2.341 237 Y HA 0.660 5.210 4.550 0.000 0.000 0.337 237 Y C -0.028 175.882 175.900 0.016 0.000 1.014 237 Y CA -0.653 57.433 58.100 -0.024 0.000 1.111 237 Y CB 1.098 39.524 38.460 -0.057 0.000 1.194 237 Y HN 0.551 nan 8.280 nan 0.000 0.462 238 L N 5.040 126.356 121.223 0.154 0.000 2.410 238 L HA 0.542 4.882 4.340 0.000 0.000 0.270 238 L C -0.985 175.818 176.870 -0.111 0.000 0.983 238 L CA -0.830 54.023 54.840 0.023 0.000 0.822 238 L CB 1.676 43.684 42.059 -0.086 0.000 1.285 238 L HN 0.691 nan 8.230 nan 0.000 0.409 239 M N 6.435 125.841 119.600 -0.325 0.000 2.216 239 M HA 0.500 4.980 4.480 0.000 0.000 0.356 239 M C -0.940 175.112 176.300 -0.414 0.000 1.205 239 M CA -0.369 54.452 55.300 -0.798 0.000 1.122 239 M CB 0.842 32.977 32.600 -0.773 0.000 1.571 239 M HN 0.737 nan 8.290 nan 0.000 0.464 240 I N 0.482 120.826 120.570 -0.377 0.000 3.042 240 I HA 0.782 4.952 4.170 0.000 0.000 0.310 240 I C -0.874 175.211 176.117 -0.054 0.000 1.117 240 I CA -0.606 60.604 61.300 -0.150 0.000 1.003 240 I CB 2.567 40.521 38.000 -0.077 0.000 1.228 240 I HN 0.602 nan 8.210 nan 0.000 0.443 241 T N 0.669 115.243 114.554 0.033 0.000 2.816 241 T HA 0.486 4.836 4.350 0.000 0.000 0.299 241 T C -2.113 172.574 174.700 -0.022 0.000 1.230 241 T CA -0.237 61.905 62.100 0.070 0.000 1.007 241 T CB 1.858 70.737 68.868 0.018 0.000 1.289 241 T HN 0.899 nan 8.240 nan 0.000 0.508 242 D N -0.620 119.701 120.400 -0.132 0.000 2.803 242 D HA 0.636 5.276 4.640 0.000 0.000 0.218 242 D C -0.291 175.885 176.300 -0.206 0.000 1.245 242 D CA 0.915 54.738 54.000 -0.296 0.000 0.821 242 D CB 1.743 42.037 40.800 -0.844 0.000 1.626 242 D HN 1.074 nan 8.370 nan 0.000 0.487 243 G N 0.656 109.368 108.800 -0.146 0.000 2.346 243 G HA2 0.307 4.267 3.960 0.000 0.000 0.294 243 G HA3 0.307 4.267 3.960 0.000 0.000 0.294 243 G C -1.211 173.644 174.900 -0.076 0.000 1.294 243 G CA -0.183 44.854 45.100 -0.105 0.000 0.962 243 G HN 0.557 nan 8.290 nan 0.000 0.508 244 S N -0.234 115.432 115.700 -0.057 0.000 2.523 244 S HA 0.560 5.030 4.470 0.000 0.000 0.275 244 S C 1.626 176.236 174.600 0.017 0.000 1.281 244 S CA 0.863 59.051 58.200 -0.019 0.000 1.050 244 S CB 1.040 64.238 63.200 -0.002 0.000 0.937 244 S HN 2.056 nan 8.310 nan 0.000 0.492 245 A N 4.171 127.015 122.820 0.041 0.000 2.125 245 A HA 0.034 4.355 4.320 0.000 0.000 0.219 245 A C 2.060 179.704 177.584 0.100 0.000 1.156 245 A CA 1.526 53.626 52.037 0.105 0.000 0.671 245 A CB -0.435 18.593 19.000 0.046 0.000 0.794 245 A HN 0.732 nan 8.150 nan 0.000 0.459 246 S N -1.880 113.840 115.700 0.034 0.000 2.524 246 S HA 0.392 4.862 4.470 0.000 0.000 0.215 246 S C 1.039 175.595 174.600 -0.072 0.000 0.986 246 S CA 0.357 58.532 58.200 -0.043 0.000 0.911 246 S CB 0.440 63.615 63.200 -0.040 0.000 0.805 246 S HN 0.794 nan 8.310 nan 0.000 0.501 247 G N 0.936 109.751 108.800 0.025 0.000 3.310 247 G HA2 0.472 4.433 3.960 0.000 0.000 0.174 247 G HA3 0.472 4.433 3.960 0.000 0.000 0.174 247 G C -0.912 174.094 174.900 0.176 0.000 1.097 247 G CA -0.543 44.599 45.100 0.071 0.000 0.795 247 G HN 0.130 nan 8.290 nan 0.000 0.670 248 I N 1.775 122.428 120.570 0.140 0.000 2.496 248 I HA 0.410 4.581 4.170 0.000 0.000 0.285 248 I C -0.267 175.779 176.117 -0.118 0.000 1.080 248 I CA 0.054 61.409 61.300 0.091 0.000 1.404 248 I CB 0.700 38.752 38.000 0.088 0.000 1.403 248 I HN 0.072 nan 8.210 nan 0.000 0.539 249 S N 5.462 120.967 115.700 -0.325 0.000 2.496 249 S HA 0.194 4.664 4.470 0.000 0.000 0.221 249 S C -0.176 174.341 174.600 -0.138 0.000 1.260 249 S CA -0.701 57.306 58.200 -0.322 0.000 1.181 249 S CB 0.815 63.665 63.200 -0.583 0.000 1.136 249 S HN 0.597 nan 8.310 nan 0.000 0.467 250 E N 2.457 122.673 120.200 0.028 0.000 2.130 250 E HA 0.314 4.664 4.350 0.000 0.000 0.284 250 E C 0.373 177.088 176.600 0.192 0.000 1.018 250 E CA -0.649 55.818 56.400 0.111 0.000 0.817 250 E CB 0.399 30.178 29.700 0.133 0.000 1.078 250 E HN 0.776 nan 8.360 nan 0.000 0.396 251 C N 3.725 123.107 119.300 0.136 0.000 2.500 251 C HA 0.634 5.094 4.460 0.000 0.000 0.367 251 C C 0.132 175.179 174.990 0.096 0.000 1.283 251 C CA -0.707 58.376 59.018 0.107 0.000 2.456 251 C CB 0.235 27.974 27.740 -0.003 0.000 2.457 251 C HN 0.826 nan 8.230 nan 0.000 0.632 252 R N 0.476 120.971 120.500 -0.010 0.000 2.930 252 R HA 0.729 5.069 4.340 0.000 0.000 0.257 252 R C -1.657 174.491 176.300 -0.253 0.000 1.107 252 R CA -0.479 55.589 56.100 -0.053 0.000 0.999 252 R CB 1.322 31.535 30.300 -0.145 0.000 1.209 252 R HN 0.696 nan 8.270 nan 0.000 0.486 253 F N 0.844 120.712 119.950 -0.138 0.000 2.520 253 F HA 0.461 4.988 4.527 -0.000 0.000 0.322 253 F C -0.275 175.399 175.800 -0.210 0.000 1.103 253 F CA -0.798 57.126 58.000 -0.126 0.000 0.926 253 F CB 1.613 40.586 39.000 -0.046 0.000 1.154 253 F HN 0.017 nan 8.300 nan 0.000 0.453 254 L N 3.236 124.414 121.223 -0.075 0.000 2.309 254 L HA 0.495 4.835 4.340 0.000 0.000 0.282 254 L C -0.380 176.402 176.870 -0.146 0.000 1.036 254 L CA -0.882 53.847 54.840 -0.185 0.000 0.806 254 L CB 1.818 43.700 42.059 -0.296 0.000 1.220 254 L HN 0.528 nan 8.230 nan 0.000 0.429 255 K N 4.285 124.546 120.400 -0.232 0.000 2.293 255 K HA 0.627 4.947 4.320 0.000 0.000 0.267 255 K C -1.251 175.132 176.600 -0.362 0.000 1.010 255 K CA -0.390 55.626 56.287 -0.452 0.000 0.875 255 K CB 0.985 33.231 32.500 -0.423 0.000 1.106 255 K HN 0.517 nan 8.250 nan 0.000 0.450 256 I N 3.841 124.176 120.570 -0.392 0.000 2.465 256 I HA 0.422 4.592 4.170 0.000 0.000 0.291 256 I C -0.437 175.485 176.117 -0.325 0.000 1.014 256 I CA -0.927 60.201 61.300 -0.286 0.000 1.093 256 I CB 2.060 39.930 38.000 -0.217 0.000 1.267 256 I HN 0.527 nan 8.210 nan 0.000 0.431 257 R N 5.025 125.344 120.500 -0.302 0.000 2.476 257 R HA 0.325 4.665 4.340 0.000 0.000 0.305 257 R C -0.523 175.541 176.300 -0.395 0.000 0.965 257 R CA -0.379 55.513 56.100 -0.346 0.000 0.867 257 R CB 1.031 31.149 30.300 -0.303 0.000 1.176 257 R HN 0.689 nan 8.270 nan 0.000 0.447 258 E N 2.641 122.500 120.200 -0.568 0.000 2.238 258 E HA -0.278 4.072 4.350 0.000 0.000 0.219 258 E C 0.489 176.461 176.600 -1.046 0.000 1.275 258 E CA 0.895 56.634 56.400 -1.102 0.000 0.714 258 E CB -1.028 28.381 29.700 -0.485 0.000 1.154 258 E HN 1.154 nan 8.360 nan 0.000 0.363 259 G N -0.313 108.049 108.800 -0.730 0.000 2.176 259 G HA2 -0.357 3.603 3.960 0.000 0.000 0.253 259 G HA3 -0.357 3.603 3.960 0.000 0.000 0.253 259 G C 0.202 175.010 174.900 -0.152 0.000 0.979 259 G CA 0.461 45.394 45.100 -0.277 0.000 0.641 259 G HN 0.302 nan 8.290 nan 0.000 0.530 260 R N -0.572 119.813 120.500 -0.191 0.000 2.740 260 R HA 0.659 5.000 4.340 0.000 0.000 0.282 260 R C -0.006 176.223 176.300 -0.119 0.000 0.969 260 R CA -1.000 55.032 56.100 -0.112 0.000 0.918 260 R CB 1.506 31.752 30.300 -0.089 0.000 1.175 260 R HN 0.196 nan 8.270 nan 0.000 0.464 261 I N 4.541 125.069 120.570 -0.071 0.000 2.396 261 I HA 0.077 4.247 4.170 0.000 0.000 0.289 261 I C 1.420 177.494 176.117 -0.072 0.000 1.056 261 I CA 0.279 61.533 61.300 -0.077 0.000 1.365 261 I CB 0.710 38.702 38.000 -0.013 0.000 1.407 261 I HN 0.683 nan 8.210 nan 0.000 0.509 262 I N 2.520 123.022 120.570 -0.114 0.000 4.139 262 I HA 0.409 4.579 4.170 0.000 0.000 0.335 262 I C 0.363 176.431 176.117 -0.082 0.000 1.327 262 I CA -0.076 61.168 61.300 -0.093 0.000 1.112 262 I CB 0.224 38.156 38.000 -0.114 0.000 1.058 262 I HN 0.431 nan 8.210 nan 0.000 0.396 263 K N 1.673 122.012 120.400 -0.102 0.000 2.572 263 K HA 0.408 4.728 4.320 0.000 0.000 0.263 263 K C -1.414 175.100 176.600 -0.145 0.000 0.932 263 K CA -0.447 55.781 56.287 -0.098 0.000 0.838 263 K CB 2.408 34.856 32.500 -0.086 0.000 1.366 263 K HN 0.099 nan 8.250 nan 0.000 0.425 264 E N 3.153 123.236 120.200 -0.194 0.000 2.191 264 E HA 0.407 4.757 4.350 0.000 0.000 0.278 264 E C -0.690 175.570 176.600 -0.568 0.000 0.972 264 E CA -0.573 55.596 56.400 -0.385 0.000 0.804 264 E CB 1.741 31.174 29.700 -0.446 0.000 1.110 264 E HN 0.330 nan 8.360 nan 0.000 0.394 265 I N 3.297 123.562 120.570 -0.508 0.000 2.436 265 I HA 0.289 4.459 4.170 0.000 0.000 0.289 265 I C -1.064 174.827 176.117 -0.376 0.000 1.010 265 I CA -0.772 60.313 61.300 -0.359 0.000 1.098 265 I CB 0.854 38.814 38.000 -0.066 0.000 1.266 265 I HN 0.387 nan 8.210 nan 0.000 0.434 266 F N 6.435 126.420 119.950 0.059 0.000 2.361 266 F HA 0.494 5.021 4.527 0.000 0.000 0.364 266 F C -2.080 173.762 175.800 0.070 0.000 1.117 266 F CA -2.579 55.450 58.000 0.050 0.000 1.071 266 F CB 0.293 39.302 39.000 0.015 0.000 1.188 266 F HN 0.200 nan 8.300 nan 0.000 0.464 267 P HA 0.246 nan 4.420 nan 0.000 0.272 267 P C -0.150 177.241 177.300 0.152 0.000 1.230 267 P CA -0.360 62.855 63.100 0.192 0.000 0.788 267 P CB 0.741 32.580 31.700 0.231 0.000 0.949 268 T N -2.007 112.612 114.554 0.108 0.000 2.949 268 T HA 0.727 5.077 4.350 0.000 0.000 0.287 268 T C 0.483 175.201 174.700 0.030 0.000 1.034 268 T CA 0.022 62.161 62.100 0.065 0.000 1.018 268 T CB 1.449 70.349 68.868 0.052 0.000 1.135 268 T HN 0.763 nan 8.240 nan 0.000 0.532 269 G N 1.051 109.845 108.800 -0.010 0.000 2.578 269 G HA2 -0.155 3.805 3.960 0.000 0.000 0.232 269 G HA3 -0.155 3.805 3.960 0.000 0.000 0.232 269 G C -0.318 174.546 174.900 -0.060 0.000 1.176 269 G CA -0.380 44.680 45.100 -0.068 0.000 0.968 269 G HN 0.870 nan 8.290 nan 0.000 0.583 270 R N 1.637 122.083 120.500 -0.090 0.000 2.429 270 R HA 0.350 4.690 4.340 0.000 0.000 0.302 270 R C 1.409 177.716 176.300 0.011 0.000 1.268 270 R CA 0.830 56.895 56.100 -0.058 0.000 1.090 270 R CB -0.171 30.073 30.300 -0.093 0.000 1.102 270 R HN 1.270 nan 8.270 nan 0.000 0.522 271 V N 1.107 121.037 119.914 0.027 0.000 3.556 271 V HA 0.139 4.259 4.120 0.000 0.000 0.287 271 V C 2.006 178.149 176.094 0.082 0.000 1.422 271 V CA -0.060 62.282 62.300 0.070 0.000 1.038 271 V CB 0.017 31.884 31.823 0.073 0.000 0.850 271 V HN 0.473 nan 8.190 nan 0.000 0.437 272 K N 1.027 121.464 120.400 0.061 0.000 2.090 272 K HA -0.277 4.043 4.320 0.000 0.000 0.218 272 K C 0.628 177.361 176.600 0.221 0.000 1.055 272 K CA 2.506 58.844 56.287 0.086 0.000 0.941 272 K CB -0.217 32.275 32.500 -0.014 0.000 0.722 272 K HN 0.804 nan 8.250 nan 0.000 0.458 273 H N -1.311 117.856 119.070 0.161 0.000 3.240 273 H HA 0.216 4.772 4.556 0.000 0.000 0.329 273 H C -1.834 173.562 175.328 0.114 0.000 1.024 273 H CA -0.648 55.501 56.048 0.169 0.000 1.487 273 H CB 1.677 31.587 29.762 0.246 0.000 1.909 273 H HN -0.016 nan 8.280 nan 0.000 0.465 274 T N 5.405 120.124 114.554 0.275 0.000 2.937 274 T HA 0.293 4.643 4.350 0.000 0.000 0.297 274 T C -0.941 173.860 174.700 0.168 0.000 0.991 274 T CA -0.966 61.264 62.100 0.217 0.000 0.990 274 T CB 1.477 70.430 68.868 0.141 0.000 0.991 274 T HN 0.626 nan 8.240 nan 0.000 0.440 275 E N 1.341 121.635 120.200 0.158 0.000 2.433 275 E HA 0.489 4.839 4.350 0.000 0.000 0.273 275 E C -0.906 175.710 176.600 0.027 0.000 0.950 275 E CA -1.318 55.132 56.400 0.084 0.000 0.796 275 E CB 1.556 31.328 29.700 0.118 0.000 1.330 275 E HN 0.622 nan 8.360 nan 0.000 0.455 276 E N -0.254 119.945 120.200 -0.002 0.000 2.199 276 E HA -0.204 4.146 4.350 0.000 0.000 0.208 276 E C -0.740 175.841 176.600 -0.032 0.000 1.310 276 E CA 0.124 56.501 56.400 -0.038 0.000 0.709 276 E CB -1.698 27.948 29.700 -0.090 0.000 1.127 276 E HN 0.386 nan 8.360 nan 0.000 0.354 277 c N 1.111 119.698 118.600 -0.022 0.000 2.634 277 c HA 0.094 4.664 4.570 0.000 0.000 0.418 277 c C 1.246 175.358 174.090 0.037 0.000 1.373 277 c CA -0.025 56.317 56.329 0.022 0.000 1.756 277 c CB -0.092 42.449 42.510 0.052 0.000 2.589 277 c HN 0.315 nan 8.230 nan 0.000 0.602 278 T N 3.651 118.261 114.554 0.094 0.000 2.753 278 T HA 0.396 4.746 4.350 0.000 0.000 0.297 278 T C -0.205 174.615 174.700 0.200 0.000 0.981 278 T CA -0.263 61.927 62.100 0.151 0.000 0.956 278 T CB 0.185 69.188 68.868 0.224 0.000 0.936 278 T HN 0.782 nan 8.240 nan 0.000 0.463 279 c N 2.817 121.485 118.600 0.114 0.000 2.634 279 c HA 1.010 5.580 4.570 0.000 0.000 0.313 279 c C 0.878 174.957 174.090 -0.018 0.000 1.198 279 c CA -0.586 55.785 56.329 0.071 0.000 1.605 279 c CB 1.252 43.790 42.510 0.045 0.000 2.196 279 c HN 1.117 nan 8.230 nan 0.000 0.486 280 G N 0.443 109.218 108.800 -0.043 0.000 2.649 280 G HA2 0.677 4.637 3.960 0.000 0.000 0.290 280 G HA3 0.677 4.637 3.960 0.000 0.000 0.290 280 G C -1.626 173.157 174.900 -0.195 0.000 1.426 280 G CA -0.478 44.587 45.100 -0.058 0.000 0.794 280 G HN 0.430 nan 8.290 nan 0.000 0.483 281 F N 1.090 120.985 119.950 -0.092 0.000 2.438 281 F HA 0.482 5.009 4.527 0.000 0.000 0.356 281 F C 1.446 176.850 175.800 -0.660 0.000 1.099 281 F CA 0.254 58.101 58.000 -0.255 0.000 1.185 281 F CB 1.977 40.901 39.000 -0.125 0.000 1.115 281 F HN 0.551 nan 8.300 nan 0.000 0.526 282 A N 2.317 124.811 122.820 -0.543 0.000 2.081 282 A HA 0.296 4.616 4.320 0.000 0.000 0.214 282 A C 0.702 178.202 177.584 -0.141 0.000 1.158 282 A CA 1.066 52.789 52.037 -0.523 0.000 0.724 282 A CB -0.233 18.598 19.000 -0.282 0.000 0.826 282 A HN 0.732 nan 8.150 nan 0.000 0.463 283 S N -3.014 112.668 115.700 -0.031 0.000 2.669 283 S HA 0.191 4.661 4.470 0.000 0.000 0.266 283 S C -0.096 174.510 174.600 0.010 0.000 1.149 283 S CA -0.262 57.933 58.200 -0.008 0.000 0.842 283 S CB -0.088 63.102 63.200 -0.015 0.000 1.160 283 S HN -0.004 nan 8.310 nan 0.000 0.487 284 N N 0.677 119.354 118.700 -0.038 0.000 2.430 284 N HA -0.033 4.707 4.740 0.000 0.000 0.186 284 N C 1.119 176.635 175.510 0.010 0.000 1.032 284 N CA 1.292 54.313 53.050 -0.048 0.000 0.893 284 N CB -0.309 38.154 38.487 -0.041 0.000 0.957 284 N HN 0.655 nan 8.380 nan 0.000 0.442 285 K N -0.828 119.581 120.400 0.015 0.000 2.365 285 K HA 0.105 4.425 4.320 0.000 0.000 0.195 285 K C -0.384 176.206 176.600 -0.017 0.000 1.079 285 K CA 0.555 56.841 56.287 -0.001 0.000 0.979 285 K CB 0.619 33.111 32.500 -0.012 0.000 0.929 285 K HN -0.104 nan 8.250 nan 0.000 0.523 286 T N 1.057 115.612 114.554 0.002 0.000 2.881 286 T HA 0.439 4.790 4.350 0.000 0.000 0.290 286 T C -0.554 174.094 174.700 -0.087 0.000 1.000 286 T CA -0.598 61.465 62.100 -0.061 0.000 0.978 286 T CB 1.843 70.671 68.868 -0.066 0.000 0.997 286 T HN 0.009 nan 8.240 nan 0.000 0.443 287 I N 2.678 123.114 120.570 -0.224 0.000 2.428 287 I HA 0.425 4.595 4.170 0.000 0.000 0.296 287 I C 0.317 176.321 176.117 -0.190 0.000 0.985 287 I CA -0.586 60.518 61.300 -0.327 0.000 1.260 287 I CB 1.374 39.057 38.000 -0.527 0.000 1.389 287 I HN 0.554 nan 8.210 nan 0.000 0.484 288 E N 4.483 124.651 120.200 -0.053 0.000 2.288 288 E HA 0.569 4.919 4.350 0.000 0.000 0.268 288 E C -1.672 174.969 176.600 0.068 0.000 0.885 288 E CA -0.707 55.702 56.400 0.015 0.000 0.767 288 E CB 2.464 32.341 29.700 0.296 0.000 1.220 288 E HN 0.483 nan 8.360 nan 0.000 0.427 289 c N 1.767 120.241 118.600 -0.209 0.000 2.535 289 c HA 0.727 5.297 4.570 0.000 0.000 0.319 289 c C -0.142 173.715 174.090 -0.388 0.000 1.171 289 c CA -0.760 55.531 56.329 -0.065 0.000 1.394 289 c CB 0.886 43.437 42.510 0.068 0.000 1.990 289 c HN 0.802 nan 8.230 nan 0.000 0.466 290 A N 1.987 124.676 122.820 -0.218 0.000 2.260 290 A HA 0.748 5.068 4.320 0.000 0.000 0.308 290 A C -0.027 177.555 177.584 -0.002 0.000 1.254 290 A CA -0.157 51.755 52.037 -0.208 0.000 0.874 290 A CB 0.061 18.930 19.000 -0.218 0.000 1.153 290 A HN 1.002 nan 8.150 nan 0.000 0.527 291 c N 0.943 119.557 118.600 0.023 0.000 2.857 291 c HA 0.856 5.426 4.570 0.000 0.000 0.397 291 c C 0.407 174.518 174.090 0.035 0.000 1.558 291 c CA -0.802 55.551 56.329 0.042 0.000 1.694 291 c CB 1.230 43.779 42.510 0.066 0.000 2.120 291 c HN 0.942 nan 8.230 nan 0.000 0.475 292 R N 1.052 121.571 120.500 0.031 0.000 2.534 292 R HA 0.408 4.748 4.340 0.000 0.000 0.301 292 R C -1.845 174.465 176.300 0.017 0.000 0.961 292 R CA -0.094 56.008 56.100 0.004 0.000 0.871 292 R CB 1.181 31.464 30.300 -0.028 0.000 1.170 292 R HN 0.865 nan 8.270 nan 0.000 0.446 293 D N 2.957 123.328 120.400 -0.049 0.000 2.349 293 D HA 0.088 4.728 4.640 0.000 0.000 0.232 293 D C -0.335 175.761 176.300 -0.339 0.000 1.071 293 D CA -0.277 53.617 54.000 -0.177 0.000 0.832 293 D CB 1.569 42.327 40.800 -0.071 0.000 1.086 293 D HN 0.639 nan 8.370 nan 0.000 0.504 294 N N 1.641 119.950 118.700 -0.651 0.000 2.280 294 N HA 0.056 4.796 4.740 0.000 0.000 0.192 294 N C 0.325 175.564 175.510 -0.452 0.000 1.109 294 N CA 0.263 53.063 53.050 -0.416 0.000 0.855 294 N CB 0.539 38.903 38.487 -0.204 0.000 0.974 294 N HN 0.152 nan 8.380 nan 0.000 0.482 295 S N -1.581 113.727 115.700 -0.653 0.000 3.056 295 S HA 0.180 4.650 4.470 0.000 0.000 0.255 295 S C 0.663 174.952 174.600 -0.517 0.000 1.079 295 S CA -0.135 57.681 58.200 -0.640 0.000 0.810 295 S CB -0.017 62.539 63.200 -1.074 0.000 0.810 295 S HN 0.227 nan 8.310 nan 0.000 0.477 296 Y N 1.889 122.102 120.300 -0.146 0.000 2.441 296 Y HA 0.434 4.984 4.550 -0.000 0.000 0.288 296 Y C 1.274 177.112 175.900 -0.103 0.000 1.118 296 Y CA 0.405 58.451 58.100 -0.090 0.000 1.215 296 Y CB 0.107 38.537 38.460 -0.050 0.000 1.118 296 Y HN 0.216 nan 8.280 nan 0.000 0.547 297 T N -1.449 113.110 114.554 0.009 0.000 2.894 297 T HA 0.648 4.998 4.350 0.000 0.000 0.309 297 T C 0.085 174.723 174.700 -0.103 0.000 1.208 297 T CA -0.157 61.910 62.100 -0.055 0.000 1.016 297 T CB 1.499 70.342 68.868 -0.042 0.000 1.192 297 T HN 0.016 nan 8.240 nan 0.000 0.491 298 A N 2.477 125.202 122.820 -0.157 0.000 2.275 298 A HA 0.364 4.684 4.320 0.000 0.000 0.212 298 A C 0.735 178.236 177.584 -0.138 0.000 1.201 298 A CA 0.109 52.058 52.037 -0.147 0.000 0.843 298 A CB -0.160 18.741 19.000 -0.165 0.000 0.873 298 A HN 0.682 nan 8.150 nan 0.000 0.492 299 K N 1.067 121.369 120.400 -0.163 0.000 2.270 299 K HA 0.302 4.622 4.320 0.000 0.000 0.276 299 K C -0.341 176.251 176.600 -0.014 0.000 1.023 299 K CA -0.346 55.900 56.287 -0.068 0.000 0.955 299 K CB 0.873 33.329 32.500 -0.074 0.000 0.975 299 K HN 0.254 nan 8.250 nan 0.000 0.471 300 R N 3.042 123.553 120.500 0.020 0.000 2.298 300 R HA 0.173 4.513 4.340 0.000 0.000 0.310 300 R C -2.300 174.067 176.300 0.113 0.000 1.068 300 R CA -1.908 54.222 56.100 0.051 0.000 0.957 300 R CB 0.384 30.715 30.300 0.051 0.000 1.003 300 R HN 0.366 nan 8.270 nan 0.000 0.454 301 P HA -0.014 nan 4.420 nan 0.000 0.269 301 P C -1.028 176.433 177.300 0.269 0.000 1.209 301 P CA 0.268 63.472 63.100 0.174 0.000 0.776 301 P CB 0.389 32.175 31.700 0.143 0.000 0.876 302 F N 2.559 122.637 119.950 0.214 0.000 2.536 302 F HA 0.383 4.910 4.527 0.000 0.000 0.322 302 F C -0.994 175.053 175.800 0.412 0.000 1.144 302 F CA -0.734 57.425 58.000 0.266 0.000 0.924 302 F CB 1.273 40.454 39.000 0.301 0.000 1.181 302 F HN -0.050 nan 8.300 nan 0.000 0.438 303 V N 5.549 125.493 119.914 0.051 0.000 2.532 303 V HA 0.456 4.576 4.120 0.000 0.000 0.295 303 V C -0.686 175.439 176.094 0.053 0.000 1.041 303 V CA -0.879 61.523 62.300 0.170 0.000 0.926 303 V CB 1.835 33.741 31.823 0.138 0.000 0.992 303 V HN 0.604 nan 8.190 nan 0.000 0.457 304 K N 4.712 125.206 120.400 0.156 0.000 2.559 304 K HA 0.536 4.856 4.320 0.000 0.000 0.249 304 K C -1.258 175.301 176.600 -0.068 0.000 0.958 304 K CA -0.426 55.861 56.287 -0.000 0.000 0.901 304 K CB 2.076 34.535 32.500 -0.068 0.000 1.124 304 K HN 0.510 nan 8.250 nan 0.000 0.437 305 L N 3.521 124.612 121.223 -0.219 0.000 2.280 305 L HA 0.328 4.668 4.340 0.000 0.000 0.287 305 L C -0.621 176.092 176.870 -0.262 0.000 1.023 305 L CA -0.643 54.001 54.840 -0.327 0.000 0.819 305 L CB 0.947 42.643 42.059 -0.604 0.000 1.212 305 L HN 0.629 nan 8.230 nan 0.000 0.420 306 N N 4.143 122.734 118.700 -0.182 0.000 2.408 306 N HA 0.047 4.787 4.740 0.000 0.000 0.257 306 N C 0.586 175.987 175.510 -0.181 0.000 1.064 306 N CA -0.235 52.732 53.050 -0.138 0.000 0.952 306 N CB 1.812 40.260 38.487 -0.065 0.000 1.093 306 N HN 0.571 nan 8.380 nan 0.000 0.490 307 V N 1.079 120.871 119.914 -0.203 0.000 3.623 307 V HA 0.161 4.281 4.120 0.000 0.000 0.271 307 V C 1.284 177.351 176.094 -0.045 0.000 1.248 307 V CA 0.775 62.932 62.300 -0.237 0.000 1.156 307 V CB -0.424 31.186 31.823 -0.354 0.000 0.870 307 V HN 0.539 nan 8.190 nan 0.000 0.453 308 E N 1.821 122.003 120.200 -0.029 0.000 2.127 308 E HA -0.048 4.302 4.350 0.000 0.000 0.191 308 E C 2.230 178.834 176.600 0.007 0.000 0.964 308 E CA 1.396 57.799 56.400 0.004 0.000 0.832 308 E CB -0.050 29.651 29.700 0.002 0.000 0.790 308 E HN 0.804 nan 8.360 nan 0.000 0.465 309 T N -1.740 112.810 114.554 -0.006 0.000 3.065 309 T HA 0.004 4.354 4.350 0.000 0.000 0.252 309 T C 0.167 174.868 174.700 0.003 0.000 1.099 309 T CA 0.074 62.175 62.100 0.002 0.000 1.063 309 T CB 0.080 68.950 68.868 0.003 0.000 0.948 309 T HN -0.119 nan 8.240 nan 0.000 0.506 310 D N 2.370 122.763 120.400 -0.012 0.000 2.705 310 D HA -0.115 4.525 4.640 0.000 0.000 0.240 310 D C -0.132 176.154 176.300 -0.023 0.000 1.137 310 D CA 1.462 55.459 54.000 -0.005 0.000 0.677 310 D CB -1.707 39.123 40.800 0.051 0.000 1.049 310 D HN 0.816 nan 8.370 nan 0.000 0.427 311 T N -2.862 111.666 114.554 -0.044 0.000 2.887 311 T HA 0.828 5.178 4.350 0.000 0.000 0.288 311 T C -0.280 174.389 174.700 -0.052 0.000 1.021 311 T CA -0.447 61.641 62.100 -0.019 0.000 1.000 311 T CB 2.825 71.701 68.868 0.013 0.000 1.034 311 T HN 0.335 nan 8.240 nan 0.000 0.467 312 A N 1.616 124.424 122.820 -0.019 0.000 2.435 312 A HA 0.832 5.152 4.320 0.000 0.000 0.304 312 A C -0.754 176.878 177.584 0.081 0.000 1.064 312 A CA -0.826 51.192 52.037 -0.031 0.000 0.727 312 A CB 1.735 20.648 19.000 -0.146 0.000 1.284 312 A HN 0.983 nan 8.150 nan 0.000 0.415 313 E N 1.260 121.556 120.200 0.159 0.000 2.293 313 E HA 0.705 5.055 4.350 0.000 0.000 0.270 313 E C -1.733 175.059 176.600 0.320 0.000 0.879 313 E CA -0.525 56.010 56.400 0.224 0.000 0.756 313 E CB 1.647 31.539 29.700 0.321 0.000 1.208 313 E HN 0.596 nan 8.360 nan 0.000 0.428 314 I N 3.381 124.032 120.570 0.135 0.000 2.533 314 I HA 0.537 4.707 4.170 0.000 0.000 0.290 314 I C -0.344 175.670 176.117 -0.171 0.000 1.056 314 I CA -0.699 60.688 61.300 0.146 0.000 1.057 314 I CB 1.895 39.985 38.000 0.151 0.000 1.240 314 I HN 0.379 nan 8.210 nan 0.000 0.423 315 R N 5.000 125.339 120.500 -0.269 0.000 2.774 315 R HA 0.619 4.959 4.340 0.000 0.000 0.272 315 R C -1.242 174.996 176.300 -0.103 0.000 1.000 315 R CA -1.113 54.674 56.100 -0.522 0.000 0.906 315 R CB 2.549 32.038 30.300 -1.352 0.000 1.227 315 R HN 0.450 nan 8.270 nan 0.000 0.468 316 L N 2.310 123.490 121.223 -0.072 0.000 2.461 316 L HA 0.195 4.535 4.340 0.000 0.000 0.272 316 L C 0.603 177.541 176.870 0.112 0.000 1.197 316 L CA 0.256 55.123 54.840 0.044 0.000 0.836 316 L CB 0.290 42.343 42.059 -0.009 0.000 1.105 316 L HN 0.438 nan 8.230 nan 0.000 0.477 317 M N 1.886 121.562 119.600 0.127 0.000 2.238 317 M HA -0.043 4.437 4.480 0.000 0.000 0.350 317 M C 0.950 177.260 176.300 0.017 0.000 1.321 317 M CA 0.046 55.371 55.300 0.043 0.000 1.097 317 M CB 0.781 33.364 32.600 -0.028 0.000 1.713 317 M HN 0.764 nan 8.290 nan 0.000 0.455 318 c N 2.390 120.986 118.600 -0.006 0.000 2.514 318 c HA 0.001 4.571 4.570 0.000 0.000 0.271 318 c C 1.629 175.715 174.090 -0.006 0.000 1.399 318 c CA 0.401 56.733 56.329 0.005 0.000 1.765 318 c CB -0.499 42.013 42.510 0.004 0.000 1.893 318 c HN 0.895 nan 8.230 nan 0.000 0.531 319 T N 1.179 115.689 114.554 -0.074 0.000 2.946 319 T HA -0.053 4.297 4.350 0.000 0.000 0.312 319 T C 1.226 175.835 174.700 -0.152 0.000 1.066 319 T CA 0.798 62.817 62.100 -0.136 0.000 1.138 319 T CB 0.427 69.153 68.868 -0.237 0.000 1.014 319 T HN 0.776 nan 8.240 nan 0.000 0.544 320 E N 1.850 121.893 120.200 -0.263 0.000 2.427 320 E HA -0.010 4.340 4.350 0.000 0.000 0.196 320 E C 0.339 176.367 176.600 -0.953 0.000 1.028 320 E CA 0.339 56.410 56.400 -0.548 0.000 0.864 320 E CB -0.096 29.410 29.700 -0.324 0.000 0.813 320 E HN 0.499 nan 8.360 nan 0.000 0.514 321 T N 2.490 116.692 114.554 -0.585 0.000 3.414 321 T HA 0.100 4.450 4.350 0.000 0.000 0.304 321 T C -0.911 173.517 174.700 -0.453 0.000 1.241 321 T CA -0.438 61.342 62.100 -0.535 0.000 1.076 321 T CB -0.633 67.976 68.868 -0.433 0.000 1.134 321 T HN 0.073 nan 8.240 nan 0.000 0.759 322 Y N 1.656 121.835 120.300 -0.201 0.000 2.526 322 Y HA 0.149 4.699 4.550 0.000 0.000 0.330 322 Y C 1.212 176.993 175.900 -0.198 0.000 1.156 322 Y CA -1.304 56.691 58.100 -0.176 0.000 1.419 322 Y CB 0.125 38.513 38.460 -0.120 0.000 1.250 322 Y HN 0.470 nan 8.280 nan 0.000 0.540 323 L N 1.276 122.483 121.223 -0.026 0.000 2.585 323 L HA 0.128 4.468 4.340 0.000 0.000 0.226 323 L C 0.640 177.489 176.870 -0.035 0.000 1.113 323 L CA 0.121 54.904 54.840 -0.095 0.000 0.876 323 L CB 0.083 42.067 42.059 -0.126 0.000 1.072 323 L HN 0.582 nan 8.230 nan 0.000 0.468 324 D N -0.080 120.311 120.400 -0.014 0.000 2.411 324 D HA 0.293 4.933 4.640 0.000 0.000 0.251 324 D C -0.394 175.893 176.300 -0.022 0.000 1.201 324 D CA 0.330 54.318 54.000 -0.021 0.000 0.996 324 D CB 1.458 42.236 40.800 -0.037 0.000 1.101 324 D HN -0.198 nan 8.370 nan 0.000 0.504 325 T N 1.668 116.202 114.554 -0.033 0.000 3.109 325 T HA 0.399 4.749 4.350 0.000 0.000 0.311 325 T C -2.559 172.105 174.700 -0.060 0.000 1.011 325 T CA -0.942 61.132 62.100 -0.044 0.000 1.026 325 T CB 2.079 70.917 68.868 -0.050 0.000 1.047 325 T HN 0.141 nan 8.240 nan 0.000 0.448 326 P HA 0.502 nan 4.420 nan 0.000 0.273 326 P C -0.590 176.684 177.300 -0.044 0.000 1.250 326 P CA -0.607 62.462 63.100 -0.053 0.000 0.793 326 P CB 0.537 32.204 31.700 -0.056 0.000 1.011 327 R N -0.767 119.717 120.500 -0.026 0.000 2.634 327 R HA 0.569 4.909 4.340 0.000 0.000 0.263 327 R C -3.146 173.163 176.300 0.015 0.000 1.060 327 R CA -1.832 54.263 56.100 -0.008 0.000 0.898 327 R CB 0.631 30.957 30.300 0.043 0.000 1.253 327 R HN 0.168 nan 8.270 nan 0.000 0.461 328 P HA 0.158 nan 4.420 nan 0.000 0.293 328 P C -0.871 176.502 177.300 0.122 0.000 1.304 328 P CA -0.332 62.797 63.100 0.049 0.000 0.767 328 P CB 0.367 32.078 31.700 0.018 0.000 1.247 329 D N 0.115 120.569 120.400 0.091 0.000 2.449 329 D HA 0.035 4.675 4.640 0.000 0.000 0.236 329 D C -0.025 176.330 176.300 0.091 0.000 1.149 329 D CA 0.560 54.601 54.000 0.068 0.000 0.878 329 D CB -0.121 40.700 40.800 0.035 0.000 1.198 329 D HN 0.240 nan 8.370 nan 0.000 0.446 330 D N 0.098 120.468 120.400 -0.050 0.000 2.488 330 D HA 0.271 4.911 4.640 0.000 0.000 0.238 330 D C 1.595 177.769 176.300 -0.209 0.000 1.138 330 D CA 0.857 54.678 54.000 -0.298 0.000 0.873 330 D CB 0.696 41.325 40.800 -0.284 0.000 1.183 330 D HN 0.597 nan 8.370 nan 0.000 0.458 331 G N 1.618 110.213 108.800 -0.342 0.000 2.184 331 G HA2 -0.353 3.607 3.960 0.000 0.000 0.264 331 G HA3 -0.353 3.607 3.960 0.000 0.000 0.264 331 G C 0.986 175.950 174.900 0.105 0.000 0.975 331 G CA 0.834 45.894 45.100 -0.067 0.000 0.642 331 G HN 0.638 nan 8.290 nan 0.000 0.536 332 S N -0.586 115.229 115.700 0.191 0.000 2.575 332 S HA 0.475 4.945 4.470 0.000 0.000 0.215 332 S C 0.856 175.518 174.600 0.103 0.000 0.966 332 S CA -0.044 58.229 58.200 0.122 0.000 0.911 332 S CB 0.052 63.309 63.200 0.095 0.000 0.780 332 S HN 0.496 nan 8.310 nan 0.000 0.514 333 I N 4.064 124.724 120.570 0.150 0.000 2.322 333 I HA 0.173 4.343 4.170 0.000 0.000 0.292 333 I C 0.794 176.932 176.117 0.035 0.000 1.060 333 I CA -0.412 60.897 61.300 0.015 0.000 1.309 333 I CB 0.804 38.712 38.000 -0.154 0.000 1.415 333 I HN 0.241 nan 8.210 nan 0.000 0.492 334 T N 2.679 117.238 114.554 0.009 0.000 2.849 334 T HA 0.720 5.070 4.350 0.000 0.000 0.284 334 T C 0.511 175.209 174.700 -0.005 0.000 1.004 334 T CA 0.048 62.152 62.100 0.007 0.000 1.021 334 T CB 1.696 70.564 68.868 0.001 0.000 1.013 334 T HN 1.028 nan 8.240 nan 0.000 0.527 335 G N 1.494 110.291 108.800 -0.004 0.000 2.631 335 G HA2 0.134 4.095 3.960 0.000 0.000 0.504 335 G HA3 0.134 4.095 3.960 0.000 0.000 0.504 335 G C -2.773 172.122 174.900 -0.008 0.000 1.306 335 G CA -0.492 44.602 45.100 -0.011 0.000 0.897 335 G HN 0.896 nan 8.290 nan 0.000 0.520 336 P HA 0.443 nan 4.420 nan 0.000 0.312 336 P C 1.402 178.694 177.300 -0.014 0.000 1.308 336 P CA 0.178 63.270 63.100 -0.012 0.000 0.743 336 P CB 0.136 31.826 31.700 -0.018 0.000 1.364 337 c N -0.287 118.305 118.600 -0.013 0.000 2.403 337 c HA -0.101 4.469 4.570 0.000 0.000 0.279 337 c C 2.216 176.287 174.090 -0.031 0.000 1.269 337 c CA 1.197 57.519 56.329 -0.012 0.000 1.774 337 c CB -1.451 41.056 42.510 -0.006 0.000 1.993 337 c HN 0.621 nan 8.230 nan 0.000 0.496 338 E N 0.962 121.134 120.200 -0.047 0.000 2.481 338 E HA 0.036 4.386 4.350 0.000 0.000 0.195 338 E C 0.576 177.138 176.600 -0.063 0.000 1.047 338 E CA 0.232 56.593 56.400 -0.066 0.000 0.867 338 E CB -0.357 29.295 29.700 -0.080 0.000 0.858 338 E HN 0.453 nan 8.360 nan 0.000 0.513 339 S N 2.296 117.963 115.700 -0.055 0.000 2.564 339 S HA 0.092 4.562 4.470 0.000 0.000 0.278 339 S C 1.022 175.575 174.600 -0.079 0.000 1.333 339 S CA -0.564 57.599 58.200 -0.061 0.000 1.048 339 S CB 0.838 64.007 63.200 -0.051 0.000 0.900 339 S HN 0.169 nan 8.310 nan 0.000 0.505 340 N N 2.438 121.092 118.700 -0.076 0.000 2.039 340 N HA -0.064 4.676 4.740 0.000 0.000 0.193 340 N C 1.778 177.211 175.510 -0.127 0.000 1.044 340 N CA 1.612 54.616 53.050 -0.077 0.000 0.847 340 N CB -0.575 37.890 38.487 -0.037 0.000 1.030 340 N HN 0.705 nan 8.380 nan 0.000 0.422 341 G N -0.231 108.488 108.800 -0.135 0.000 2.808 341 G HA2 0.049 4.009 3.960 0.000 0.000 0.210 341 G HA3 0.049 4.009 3.960 0.000 0.000 0.210 341 G C 0.141 174.998 174.900 -0.072 0.000 1.177 341 G CA 0.032 45.082 45.100 -0.083 0.000 0.853 341 G HN 0.131 nan 8.290 nan 0.000 0.625 342 D N -0.363 119.979 120.400 -0.097 0.000 2.340 342 D HA 0.413 5.053 4.640 0.000 0.000 0.243 342 D C -0.054 176.194 176.300 -0.088 0.000 0.988 342 D CA -0.535 53.422 54.000 -0.073 0.000 0.959 342 D CB 1.517 42.284 40.800 -0.056 0.000 1.226 342 D HN 0.075 nan 8.370 nan 0.000 0.509 343 K N -0.187 120.174 120.400 -0.065 0.000 3.012 343 K HA -0.193 4.127 4.320 0.000 0.000 0.259 343 K C 1.066 177.617 176.600 -0.082 0.000 0.989 343 K CA 0.554 56.801 56.287 -0.065 0.000 0.728 343 K CB -1.186 31.280 32.500 -0.056 0.000 1.260 343 K HN 0.602 nan 8.250 nan 0.000 0.480 344 G N 0.358 109.109 108.800 -0.082 0.000 2.623 344 G HA2 -0.077 3.883 3.960 0.000 0.000 0.214 344 G HA3 -0.077 3.883 3.960 0.000 0.000 0.214 344 G C 0.345 175.171 174.900 -0.123 0.000 1.138 344 G CA 0.459 45.502 45.100 -0.094 0.000 0.794 344 G HN 0.434 nan 8.290 nan 0.000 0.535 345 S N -0.013 115.615 115.700 -0.119 0.000 2.565 345 S HA 0.553 5.023 4.470 0.000 0.000 0.276 345 S C 0.574 175.101 174.600 -0.121 0.000 1.326 345 S CA 0.551 58.663 58.200 -0.147 0.000 1.045 345 S CB 0.925 64.049 63.200 -0.128 0.000 0.918 345 S HN 1.750 nan 8.310 nan 0.000 0.505 346 G N 1.636 110.358 108.800 -0.130 0.000 2.796 346 G HA2 0.432 4.392 3.960 0.000 0.000 0.571 346 G HA3 0.432 4.392 3.960 0.000 0.000 0.571 346 G C 0.021 174.862 174.900 -0.098 0.000 1.370 346 G CA -0.393 44.648 45.100 -0.097 0.000 0.856 346 G HN 2.357 nan 8.290 nan 0.000 0.538 347 G N -1.586 107.174 108.800 -0.067 0.000 2.315 347 G HA2 0.629 4.589 3.960 0.000 0.000 0.294 347 G HA3 0.629 4.589 3.960 0.000 0.000 0.294 347 G C -1.490 173.405 174.900 -0.008 0.000 1.300 347 G CA 0.158 45.226 45.100 -0.053 0.000 0.843 347 G HN 1.843 nan 8.290 nan 0.000 0.527 348 I N -0.221 120.344 120.570 -0.008 0.000 2.827 348 I HA 0.510 4.680 4.170 0.000 0.000 0.298 348 I C -0.193 175.859 176.117 -0.109 0.000 1.235 348 I CA -0.995 60.322 61.300 0.027 0.000 1.021 348 I CB 2.179 40.212 38.000 0.054 0.000 1.259 348 I HN 0.660 nan 8.210 nan 0.000 0.427 349 K N 4.045 124.191 120.400 -0.423 0.000 2.382 349 K HA 0.466 4.786 4.320 0.000 0.000 0.275 349 K C -0.374 176.155 176.600 -0.118 0.000 1.009 349 K CA 0.063 56.078 56.287 -0.454 0.000 0.970 349 K CB 0.838 32.735 32.500 -1.005 0.000 0.934 349 K HN 0.765 nan 8.250 nan 0.000 0.479 350 G N 1.669 110.468 108.800 -0.001 0.000 2.524 350 G HA2 0.516 4.476 3.960 0.000 0.000 0.310 350 G HA3 0.516 4.476 3.960 0.000 0.000 0.310 350 G C -0.580 174.428 174.900 0.180 0.000 1.279 350 G CA -0.935 44.225 45.100 0.100 0.000 0.974 350 G HN 0.736 nan 8.290 nan 0.000 0.484 351 G N -0.790 108.131 108.800 0.202 0.000 2.483 351 G HA2 0.527 4.487 3.960 0.000 0.000 0.248 351 G HA3 0.527 4.487 3.960 0.000 0.000 0.248 351 G C -1.199 173.885 174.900 0.306 0.000 1.248 351 G CA -0.155 45.077 45.100 0.221 0.000 0.838 351 G HN 0.934 nan 8.290 nan 0.000 0.566 352 F N 2.011 121.983 119.950 0.036 0.000 2.683 352 F HA 0.500 5.027 4.527 0.000 0.000 0.333 352 F C -1.478 174.248 175.800 -0.123 0.000 1.160 352 F CA -1.103 56.831 58.000 -0.110 0.000 1.099 352 F CB 0.997 39.940 39.000 -0.094 0.000 1.344 352 F HN 0.608 nan 8.300 nan 0.000 0.534 353 V N 5.505 125.052 119.914 -0.612 0.000 3.114 353 V HA 0.595 4.715 4.120 0.000 0.000 0.308 353 V C -1.442 174.281 176.094 -0.619 0.000 1.168 353 V CA -0.546 61.402 62.300 -0.587 0.000 1.015 353 V CB 2.495 34.220 31.823 -0.163 0.000 1.050 353 V HN 0.848 nan 8.190 nan 0.000 0.433 354 H N 2.702 121.611 119.070 -0.267 0.000 2.479 354 H HA 0.564 5.120 4.556 0.000 0.000 0.335 354 H C -0.396 174.986 175.328 0.090 0.000 1.142 354 H CA -0.218 55.788 56.048 -0.070 0.000 1.234 354 H CB 1.358 31.080 29.762 -0.066 0.000 1.503 354 H HN 0.603 nan 8.280 nan 0.000 0.510 355 Q N 2.814 122.809 119.800 0.324 0.000 2.394 355 Q HA 0.304 4.644 4.340 0.000 0.000 0.259 355 Q C -0.868 175.284 176.000 0.253 0.000 1.021 355 Q CA -0.850 55.142 55.803 0.314 0.000 0.805 355 Q CB 0.493 29.545 28.738 0.523 0.000 1.226 355 Q HN 0.608 nan 8.270 nan 0.000 0.476 356 R N 3.762 124.370 120.500 0.180 0.000 2.198 356 R HA 0.404 4.744 4.340 0.000 0.000 0.339 356 R C -0.415 175.955 176.300 0.116 0.000 1.020 356 R CA 0.065 56.245 56.100 0.133 0.000 0.864 356 R CB 0.975 31.325 30.300 0.083 0.000 1.105 356 R HN 0.489 nan 8.270 nan 0.000 0.463 357 M N 0.686 120.360 119.600 0.123 0.000 2.762 357 M HA 0.357 4.837 4.480 0.000 0.000 0.306 357 M C 1.254 177.595 176.300 0.067 0.000 1.223 357 M CA -0.417 54.942 55.300 0.099 0.000 0.896 357 M CB 1.722 34.393 32.600 0.120 0.000 1.684 357 M HN 0.693 nan 8.290 nan 0.000 0.491 358 A N 0.088 122.937 122.820 0.048 0.000 1.869 358 A HA -0.128 4.192 4.320 0.000 0.000 0.218 358 A C 1.610 179.212 177.584 0.031 0.000 1.203 358 A CA 2.285 54.340 52.037 0.031 0.000 0.638 358 A CB -0.567 18.447 19.000 0.022 0.000 0.831 358 A HN 0.697 nan 8.150 nan 0.000 0.450 359 S N -1.227 114.493 115.700 0.034 0.000 2.809 359 S HA 0.365 4.835 4.470 0.000 0.000 0.248 359 S C -0.202 174.425 174.600 0.045 0.000 1.071 359 S CA -0.370 57.849 58.200 0.031 0.000 1.059 359 S CB -0.019 63.193 63.200 0.020 0.000 0.923 359 S HN 0.561 nan 8.310 nan 0.000 0.516 360 K N 1.165 121.606 120.400 0.069 0.000 2.568 360 K HA 0.530 4.850 4.320 0.000 0.000 0.273 360 K C -2.150 174.537 176.600 0.144 0.000 0.951 360 K CA -0.619 55.729 56.287 0.102 0.000 0.854 360 K CB 1.785 34.342 32.500 0.096 0.000 1.424 360 K HN 0.229 nan 8.250 nan 0.000 0.427 361 I N 1.789 122.464 120.570 0.176 0.000 2.499 361 I HA 0.506 4.676 4.170 0.000 0.000 0.288 361 I C -0.560 175.674 176.117 0.194 0.000 1.048 361 I CA -0.422 60.992 61.300 0.190 0.000 1.062 361 I CB 1.838 39.928 38.000 0.150 0.000 1.238 361 I HN 0.703 nan 8.210 nan 0.000 0.426 362 G N 6.576 115.470 108.800 0.158 0.000 2.348 362 G HA2 0.558 4.518 3.960 0.000 0.000 0.312 362 G HA3 0.558 4.518 3.960 0.000 0.000 0.312 362 G C -0.876 173.935 174.900 -0.148 0.000 1.126 362 G CA -0.658 44.290 45.100 -0.253 0.000 0.865 362 G HN 0.621 nan 8.290 nan 0.000 0.474 363 R N 1.231 121.539 120.500 -0.320 0.000 2.310 363 R HA 0.280 4.620 4.340 0.000 0.000 0.324 363 R C -1.319 174.720 176.300 -0.435 0.000 0.955 363 R CA -0.505 55.477 56.100 -0.196 0.000 0.830 363 R CB 1.691 32.027 30.300 0.060 0.000 1.154 363 R HN 0.548 nan 8.270 nan 0.000 0.458 364 W N 2.952 124.005 121.300 -0.411 0.000 2.469 364 W HA 0.418 5.078 4.660 -0.000 0.000 0.320 364 W C -0.338 175.966 176.519 -0.358 0.000 1.086 364 W CA -0.185 56.947 57.345 -0.356 0.000 1.211 364 W CB 0.846 30.030 29.460 -0.459 0.000 1.298 364 W HN 0.433 nan 8.180 nan 0.000 0.525 365 Y N 0.809 121.247 120.300 0.230 0.000 2.581 365 Y HA 0.593 5.143 4.550 0.000 0.000 0.345 365 Y C 0.142 176.152 175.900 0.184 0.000 1.036 365 Y CA -1.334 56.889 58.100 0.205 0.000 1.042 365 Y CB 2.253 40.770 38.460 0.094 0.000 1.289 365 Y HN 0.304 nan 8.280 nan 0.000 0.471 366 S N 1.565 117.459 115.700 0.323 0.000 2.548 366 S HA 0.935 5.405 4.470 0.000 0.000 0.286 366 S C -1.158 173.551 174.600 0.181 0.000 1.098 366 S CA -0.976 57.373 58.200 0.249 0.000 0.930 366 S CB 2.595 65.884 63.200 0.148 0.000 1.070 366 S HN 0.886 nan 8.310 nan 0.000 0.480 367 R N -0.213 120.394 120.500 0.178 0.000 2.739 367 R HA 0.644 4.985 4.340 0.000 0.000 0.271 367 R C -0.534 175.831 176.300 0.109 0.000 1.010 367 R CA -0.675 55.478 56.100 0.088 0.000 0.897 367 R CB 0.628 30.902 30.300 -0.043 0.000 1.236 367 R HN 0.762 nan 8.270 nan 0.000 0.466 368 T N -0.102 114.492 114.554 0.066 0.000 2.906 368 T HA 0.015 4.365 4.350 0.000 0.000 0.320 368 T C 1.040 175.781 174.700 0.068 0.000 1.088 368 T CA -0.323 61.812 62.100 0.059 0.000 1.120 368 T CB 0.440 69.320 68.868 0.020 0.000 1.000 368 T HN 0.602 nan 8.240 nan 0.000 0.550 369 M N 1.544 121.182 119.600 0.063 0.000 2.156 369 M HA 0.158 4.638 4.480 0.000 0.000 0.264 369 M C 1.488 177.813 176.300 0.042 0.000 1.067 369 M CA 0.945 56.282 55.300 0.062 0.000 1.131 369 M CB -0.637 31.992 32.600 0.048 0.000 1.368 369 M HN 0.828 nan 8.290 nan 0.000 0.416 370 S N -0.034 115.681 115.700 0.025 0.000 2.565 370 S HA 0.128 4.598 4.470 0.000 0.000 0.274 370 S C 1.034 175.635 174.600 0.002 0.000 1.309 370 S CA -0.344 57.862 58.200 0.011 0.000 1.043 370 S CB 0.698 63.898 63.200 0.000 0.000 0.939 370 S HN 0.331 nan 8.310 nan 0.000 0.504 371 K N 2.396 122.796 120.400 0.001 0.000 2.288 371 K HA -0.010 4.310 4.320 0.000 0.000 0.201 371 K C 1.160 177.749 176.600 -0.018 0.000 1.048 371 K CA 1.226 57.512 56.287 -0.003 0.000 0.956 371 K CB 0.009 32.512 32.500 0.005 0.000 0.746 371 K HN 0.591 nan 8.250 nan 0.000 0.461 372 T N -0.216 114.322 114.554 -0.026 0.000 2.964 372 T HA 0.133 4.483 4.350 0.000 0.000 0.249 372 T C 0.180 174.843 174.700 -0.063 0.000 1.000 372 T CA 0.196 62.272 62.100 -0.040 0.000 0.992 372 T CB 0.658 69.508 68.868 -0.030 0.000 1.087 372 T HN -0.016 nan 8.240 nan 0.000 0.489 373 K N 1.141 121.504 120.400 -0.061 0.000 2.350 373 K HA 0.521 4.841 4.320 0.000 0.000 0.241 373 K C -0.555 175.971 176.600 -0.123 0.000 0.994 373 K CA -0.858 55.375 56.287 -0.091 0.000 0.839 373 K CB 1.870 34.339 32.500 -0.050 0.000 1.244 373 K HN -0.123 nan 8.250 nan 0.000 0.443 374 R N 1.689 122.056 120.500 -0.220 0.000 4.496 374 R HA 0.234 4.574 4.340 0.000 0.000 0.211 374 R C -0.468 175.799 176.300 -0.054 0.000 1.738 374 R CA 0.002 55.915 56.100 -0.312 0.000 1.528 374 R CB -0.031 29.671 30.300 -0.997 0.000 1.414 374 R HN 0.223 nan 8.270 nan 0.000 0.812 375 M N 0.517 120.122 119.600 0.007 0.000 2.327 375 M HA 0.402 4.882 4.480 0.000 0.000 0.298 375 M C 0.435 176.770 176.300 0.059 0.000 1.065 375 M CA -0.581 54.757 55.300 0.064 0.000 0.916 375 M CB 1.676 34.303 32.600 0.046 0.000 1.630 375 M HN 0.542 nan 8.290 nan 0.000 0.442 376 G N 2.699 111.543 108.800 0.073 0.000 2.829 376 G HA2 0.013 3.973 3.960 0.000 0.000 0.628 376 G HA3 0.013 3.973 3.960 0.000 0.000 0.628 376 G C -1.198 173.742 174.900 0.067 0.000 1.412 376 G CA -0.581 44.554 45.100 0.058 0.000 0.864 376 G HN 0.751 nan 8.290 nan 0.000 0.544 377 M N 0.444 120.072 119.600 0.046 0.000 2.298 377 M HA 0.611 5.091 4.480 0.000 0.000 0.255 377 M C 0.022 176.332 176.300 0.016 0.000 1.021 377 M CA 0.460 55.790 55.300 0.049 0.000 0.968 377 M CB 1.400 34.025 32.600 0.041 0.000 2.037 377 M HN 1.851 nan 8.290 nan 0.000 0.478 378 G N 2.860 111.712 108.800 0.087 0.000 2.434 378 G HA2 0.680 4.640 3.960 0.000 0.000 0.330 378 G HA3 0.680 4.640 3.960 0.000 0.000 0.330 378 G C -1.948 172.979 174.900 0.044 0.000 1.155 378 G CA -0.606 44.507 45.100 0.022 0.000 0.917 378 G HN 0.746 nan 8.290 nan 0.000 0.493 379 L N 0.556 121.685 121.223 -0.157 0.000 2.329 379 L HA 0.766 5.106 4.340 0.000 0.000 0.279 379 L C -1.393 175.375 176.870 -0.169 0.000 1.014 379 L CA -0.960 53.857 54.840 -0.038 0.000 0.814 379 L CB 1.204 43.216 42.059 -0.078 0.000 1.257 379 L HN 0.548 nan 8.230 nan 0.000 0.424 380 Y N 3.217 123.552 120.300 0.058 0.000 2.576 380 Y HA 0.779 5.329 4.550 0.000 0.000 0.346 380 Y C -0.725 175.135 175.900 -0.067 0.000 1.018 380 Y CA -0.946 57.157 58.100 0.005 0.000 1.050 380 Y CB 2.378 40.839 38.460 0.003 0.000 1.280 380 Y HN 0.425 nan 8.280 nan 0.000 0.474 381 V N 2.078 121.932 119.914 -0.101 0.000 3.012 381 V HA 0.692 4.812 4.120 0.000 0.000 0.307 381 V C -1.792 174.090 176.094 -0.354 0.000 1.166 381 V CA -0.744 61.234 62.300 -0.536 0.000 0.974 381 V CB 2.255 33.259 31.823 -1.366 0.000 1.040 381 V HN 0.791 nan 8.190 nan 0.000 0.428 382 K N 4.079 124.225 120.400 -0.422 0.000 2.535 382 K HA 0.589 4.909 4.320 0.000 0.000 0.251 382 K C -2.212 174.171 176.600 -0.363 0.000 0.942 382 K CA -0.514 55.620 56.287 -0.254 0.000 0.798 382 K CB 1.815 34.270 32.500 -0.076 0.000 1.267 382 K HN 0.640 nan 8.250 nan 0.000 0.434 383 Y N 3.328 123.574 120.300 -0.088 0.000 2.320 383 Y HA 0.252 4.802 4.550 0.000 0.000 0.334 383 Y C 0.423 176.313 175.900 -0.017 0.000 1.055 383 Y CA 0.201 58.271 58.100 -0.050 0.000 1.143 383 Y CB 1.037 39.468 38.460 -0.048 0.000 1.193 383 Y HN 0.808 nan 8.280 nan 0.000 0.477 384 D N 0.657 121.134 120.400 0.127 0.000 3.582 384 D HA -0.144 4.496 4.640 0.000 0.000 0.258 384 D C 0.562 176.879 176.300 0.029 0.000 1.930 384 D CA 1.715 55.762 54.000 0.078 0.000 1.144 384 D CB -0.758 40.089 40.800 0.079 0.000 0.858 384 D HN 1.087 nan 8.370 nan 0.000 1.045 385 G N -0.074 108.733 108.800 0.011 0.000 2.741 385 G HA2 0.090 4.050 3.960 0.000 0.000 0.222 385 G HA3 0.090 4.050 3.960 0.000 0.000 0.222 385 G C -1.067 173.802 174.900 -0.051 0.000 1.364 385 G CA 0.518 45.607 45.100 -0.017 0.000 0.866 385 G HN 0.850 nan 8.290 nan 0.000 0.555 386 D N 0.068 120.422 120.400 -0.076 0.000 2.505 386 D HA 0.603 5.243 4.640 0.000 0.000 0.250 386 D C -1.328 174.865 176.300 -0.178 0.000 1.164 386 D CA -2.143 51.776 54.000 -0.135 0.000 0.870 386 D CB 1.755 42.519 40.800 -0.060 0.000 1.160 386 D HN 0.016 nan 8.370 nan 0.000 0.549 387 P HA -0.002 nan 4.420 nan 0.000 0.228 387 P C 0.968 178.130 177.300 -0.230 0.000 1.151 387 P CA 0.425 63.264 63.100 -0.435 0.000 0.770 387 P CB 0.151 31.279 31.700 -0.954 0.000 0.786 388 W N 0.133 121.266 121.300 -0.277 0.000 2.518 388 W HA 0.059 4.719 4.660 0.000 0.000 0.273 388 W C 1.815 178.273 176.519 -0.101 0.000 1.247 388 W CA 1.797 59.050 57.345 -0.154 0.000 1.288 388 W CB -1.418 27.995 29.460 -0.078 0.000 1.107 388 W HN 0.141 nan 8.180 nan 0.000 0.586 389 T N -4.903 109.725 114.554 0.124 0.000 2.969 389 T HA 0.105 4.455 4.350 0.000 0.000 0.258 389 T C -0.144 174.563 174.700 0.011 0.000 0.962 389 T CA -0.180 61.957 62.100 0.062 0.000 0.903 389 T CB 0.034 68.943 68.868 0.068 0.000 1.177 389 T HN -0.348 nan 8.240 nan 0.000 0.511 390 D N 2.980 123.369 120.400 -0.019 0.000 2.338 390 D HA 0.318 4.958 4.640 0.000 0.000 0.255 390 D C 1.187 177.456 176.300 -0.052 0.000 1.237 390 D CA 0.185 54.160 54.000 -0.041 0.000 0.883 390 D CB 1.362 42.124 40.800 -0.063 0.000 1.087 390 D HN 0.419 nan 8.370 nan 0.000 0.485 391 S N 1.381 117.058 115.700 -0.039 0.000 2.548 391 S HA -0.006 4.464 4.470 0.000 0.000 0.215 391 S C 0.528 175.088 174.600 -0.067 0.000 0.976 391 S CA -0.488 57.685 58.200 -0.045 0.000 0.908 391 S CB 0.163 63.349 63.200 -0.024 0.000 0.781 391 S HN 0.264 nan 8.310 nan 0.000 0.519 392 D N 3.092 123.453 120.400 -0.063 0.000 2.506 392 D HA 0.366 5.006 4.640 0.000 0.000 0.234 392 D C 0.458 176.699 176.300 -0.097 0.000 1.143 392 D CA 0.568 54.528 54.000 -0.067 0.000 0.871 392 D CB 0.781 41.551 40.800 -0.050 0.000 1.190 392 D HN 0.489 nan 8.370 nan 0.000 0.459 393 A N 2.317 125.079 122.820 -0.096 0.000 2.498 393 A HA 0.157 4.477 4.320 0.000 0.000 0.239 393 A C -0.056 177.475 177.584 -0.090 0.000 1.068 393 A CA -0.412 51.555 52.037 -0.116 0.000 0.766 393 A CB 0.177 19.122 19.000 -0.091 0.000 1.003 393 A HN 0.406 nan 8.150 nan 0.000 0.497 394 L N 1.711 122.869 121.223 -0.109 0.000 2.410 394 L HA 0.346 4.686 4.340 0.000 0.000 0.273 394 L C 1.086 177.999 176.870 0.072 0.000 1.152 394 L CA 0.434 55.247 54.840 -0.045 0.000 0.855 394 L CB 0.270 42.267 42.059 -0.102 0.000 1.129 394 L HN 0.774 nan 8.230 nan 0.000 0.463 395 A N 4.325 127.168 122.820 0.038 0.000 2.492 395 A HA 0.273 4.593 4.320 0.000 0.000 0.254 395 A C -0.154 177.442 177.584 0.019 0.000 1.091 395 A CA -0.380 51.671 52.037 0.024 0.000 0.768 395 A CB -0.248 18.743 19.000 -0.015 0.000 1.028 395 A HN 0.623 nan 8.150 nan 0.000 0.498 396 L N 3.938 125.128 121.223 -0.054 0.000 2.385 396 L HA 0.271 4.611 4.340 0.000 0.000 0.281 396 L C 1.291 178.008 176.870 -0.254 0.000 1.106 396 L CA 1.049 55.668 54.840 -0.369 0.000 0.856 396 L CB 0.595 42.470 42.059 -0.307 0.000 1.186 396 L HN 0.726 nan 8.230 nan 0.000 0.453 397 S N 3.312 118.854 115.700 -0.265 0.000 2.421 397 S HA 0.461 4.931 4.470 0.000 0.000 0.224 397 S C 0.657 175.231 174.600 -0.043 0.000 1.035 397 S CA 0.485 58.647 58.200 -0.063 0.000 0.953 397 S CB -0.128 63.132 63.200 0.100 0.000 0.810 397 S HN 1.037 nan 8.310 nan 0.000 0.497 398 G N -0.368 108.358 108.800 -0.124 0.000 2.368 398 G HA2 0.437 4.397 3.960 0.000 0.000 0.293 398 G HA3 0.437 4.397 3.960 0.000 0.000 0.293 398 G C -1.906 172.921 174.900 -0.121 0.000 1.467 398 G CA -0.518 44.537 45.100 -0.075 0.000 0.804 398 G HN 0.203 nan 8.290 nan 0.000 0.535 399 V N 1.900 121.776 119.914 -0.064 0.000 2.348 399 V HA 0.282 4.402 4.120 0.000 0.000 0.270 399 V C 1.103 177.150 176.094 -0.078 0.000 1.037 399 V CA -0.107 62.156 62.300 -0.062 0.000 0.872 399 V CB 1.006 32.818 31.823 -0.017 0.000 1.002 399 V HN 0.790 nan 8.190 nan 0.000 0.464 400 M N 3.931 123.421 119.600 -0.185 0.000 2.394 400 M HA 0.163 4.643 4.480 0.000 0.000 0.266 400 M C -0.047 176.196 176.300 -0.095 0.000 1.098 400 M CA 1.074 56.159 55.300 -0.357 0.000 1.149 400 M CB 0.547 32.674 32.600 -0.789 0.000 1.369 400 M HN 0.437 nan 8.290 nan 0.000 0.450 401 V N 0.855 120.741 119.914 -0.046 0.000 2.524 401 V HA 0.227 4.347 4.120 0.000 0.000 0.297 401 V C -0.042 176.060 176.094 0.013 0.000 1.035 401 V CA -1.163 61.143 62.300 0.011 0.000 0.867 401 V CB 1.602 33.450 31.823 0.040 0.000 1.004 401 V HN 0.363 nan 8.190 nan 0.000 0.426 402 S N 4.484 120.190 115.700 0.009 0.000 2.584 402 S HA 0.188 4.658 4.470 0.000 0.000 0.270 402 S C 1.185 175.798 174.600 0.022 0.000 1.346 402 S CA -0.065 58.141 58.200 0.011 0.000 1.018 402 S CB 0.662 63.863 63.200 0.001 0.000 0.899 402 S HN 0.784 nan 8.310 nan 0.000 0.542 403 M N 0.825 120.439 119.600 0.023 0.000 2.337 403 M HA -0.095 4.385 4.480 0.000 0.000 0.261 403 M C 1.189 177.506 176.300 0.028 0.000 1.067 403 M CA 1.707 57.024 55.300 0.027 0.000 1.074 403 M CB -0.711 31.903 32.600 0.023 0.000 1.395 403 M HN 0.829 nan 8.290 nan 0.000 0.431 404 E N 0.082 120.295 120.200 0.022 0.000 2.489 404 E HA 0.082 4.433 4.350 0.000 0.000 0.193 404 E C -0.071 176.545 176.600 0.026 0.000 1.057 404 E CA 0.273 56.685 56.400 0.021 0.000 0.866 404 E CB 0.141 29.848 29.700 0.011 0.000 0.916 404 E HN 0.454 nan 8.360 nan 0.000 0.500 405 E N 0.815 121.035 120.200 0.033 0.000 2.235 405 E HA 0.299 4.650 4.350 0.000 0.000 0.265 405 E C -2.437 174.209 176.600 0.076 0.000 0.940 405 E CA -2.449 53.975 56.400 0.040 0.000 0.819 405 E CB 1.314 31.030 29.700 0.027 0.000 1.206 405 E HN -0.075 nan 8.360 nan 0.000 0.409 406 P HA 0.228 nan 4.420 nan 0.000 0.279 406 P C -0.484 176.963 177.300 0.245 0.000 1.239 406 P CA -0.433 62.788 63.100 0.201 0.000 0.789 406 P CB 0.827 32.607 31.700 0.134 0.000 0.933 407 G N 2.072 111.095 108.800 0.372 0.000 3.003 407 G HA2 0.403 4.363 3.960 0.000 0.000 0.293 407 G HA3 0.403 4.363 3.960 0.000 0.000 0.293 407 G C -0.946 174.194 174.900 0.401 0.000 1.553 407 G CA -0.390 44.895 45.100 0.308 0.000 1.078 407 G HN 0.326 nan 8.290 nan 0.000 0.550 408 W N 0.873 122.232 121.300 0.098 0.000 1.877 408 W HA 0.517 5.177 4.660 -0.000 0.000 0.645 408 W C 0.396 177.100 176.519 0.309 0.000 1.412 408 W CA -0.838 56.602 57.345 0.158 0.000 0.998 408 W CB -0.595 28.905 29.460 0.068 0.000 3.511 408 W HN 0.312 nan 8.180 nan 0.000 0.755 409 Y N 1.635 122.185 120.300 0.417 0.000 2.683 409 Y HA 0.220 4.770 4.550 0.000 0.000 0.340 409 Y C 0.755 176.853 175.900 0.330 0.000 1.245 409 Y CA -0.556 57.744 58.100 0.333 0.000 1.485 409 Y CB -0.390 38.286 38.460 0.360 0.000 1.328 409 Y HN 0.030 nan 8.280 nan 0.000 0.603 410 S N 3.030 118.973 115.700 0.404 0.000 2.564 410 S HA 0.889 5.359 4.470 0.000 0.000 0.274 410 S C -1.190 173.608 174.600 0.331 0.000 1.124 410 S CA -0.933 57.434 58.200 0.277 0.000 0.869 410 S CB 2.139 65.432 63.200 0.155 0.000 1.105 410 S HN 0.494 nan 8.310 nan 0.000 0.472 411 F N -1.424 118.690 119.950 0.274 0.000 2.685 411 F HA 0.965 5.492 4.527 0.000 0.000 0.315 411 F C -0.153 175.831 175.800 0.307 0.000 1.126 411 F CA -0.973 57.187 58.000 0.267 0.000 0.950 411 F CB 0.943 40.119 39.000 0.293 0.000 1.360 411 F HN 0.889 nan 8.300 nan 0.000 0.469 412 G N 0.375 109.475 108.800 0.500 0.000 2.453 412 G HA2 0.756 4.716 3.960 0.000 0.000 0.323 412 G HA3 0.756 4.716 3.960 0.000 0.000 0.323 412 G C -1.875 173.374 174.900 0.581 0.000 1.198 412 G CA -0.939 44.374 45.100 0.355 0.000 0.959 412 G HN 1.170 nan 8.290 nan 0.000 0.482 413 F N -1.526 118.569 119.950 0.243 0.000 2.773 413 F HA 0.760 5.287 4.527 0.000 0.000 0.314 413 F C -1.134 174.756 175.800 0.150 0.000 1.160 413 F CA -1.330 56.811 58.000 0.235 0.000 0.920 413 F CB 1.419 40.623 39.000 0.340 0.000 1.323 413 F HN 0.437 nan 8.300 nan 0.000 0.457 414 E N 1.987 122.340 120.200 0.255 0.000 2.256 414 E HA 0.569 4.919 4.350 0.000 0.000 0.268 414 E C -1.242 175.485 176.600 0.212 0.000 0.877 414 E CA -0.808 55.643 56.400 0.085 0.000 0.757 414 E CB 3.164 32.926 29.700 0.104 0.000 1.183 414 E HN 0.536 nan 8.360 nan 0.000 0.418 415 I N 2.040 122.676 120.570 0.110 0.000 2.488 415 I HA 0.258 4.428 4.170 0.000 0.000 0.299 415 I C -0.085 176.075 176.117 0.071 0.000 0.984 415 I CA -0.941 60.445 61.300 0.144 0.000 1.250 415 I CB 0.918 38.987 38.000 0.115 0.000 1.389 415 I HN 0.122 nan 8.210 nan 0.000 0.488 416 K N 3.892 124.333 120.400 0.069 0.000 2.300 416 K HA 0.235 4.555 4.320 0.000 0.000 0.264 416 K C -0.547 176.067 176.600 0.023 0.000 1.083 416 K CA -0.412 55.899 56.287 0.039 0.000 0.958 416 K CB 0.126 32.644 32.500 0.031 0.000 1.318 416 K HN 0.366 nan 8.250 nan 0.000 0.448 417 D N 1.302 121.709 120.400 0.012 0.000 2.393 417 D HA 0.082 4.722 4.640 0.000 0.000 0.246 417 D C 0.895 177.198 176.300 0.005 0.000 1.275 417 D CA 0.003 54.005 54.000 0.004 0.000 0.979 417 D CB 0.949 41.745 40.800 -0.006 0.000 1.101 417 D HN 0.241 nan 8.370 nan 0.000 0.505 418 K N -0.328 120.073 120.400 0.002 0.000 2.074 418 K HA -0.143 4.177 4.320 0.000 0.000 0.209 418 K C 1.003 177.605 176.600 0.004 0.000 1.048 418 K CA 1.474 57.762 56.287 0.002 0.000 0.926 418 K CB 0.096 32.596 32.500 0.000 0.000 0.713 418 K HN 0.316 nan 8.250 nan 0.000 0.444 419 K N -1.263 119.139 120.400 0.003 0.000 2.517 419 K HA 0.115 4.435 4.320 0.000 0.000 0.210 419 K C -0.332 176.272 176.600 0.006 0.000 1.166 419 K CA -0.065 56.225 56.287 0.004 0.000 1.030 419 K CB 1.209 33.709 32.500 0.001 0.000 0.974 419 K HN 0.232 nan 8.250 nan 0.000 0.585 420 c N -1.043 117.560 118.600 0.006 0.000 3.288 420 c HA 0.573 5.143 4.570 0.000 0.000 0.318 420 c C -1.705 172.390 174.090 0.008 0.000 1.356 420 c CA -1.260 55.074 56.329 0.008 0.000 1.359 420 c CB 1.490 44.004 42.510 0.006 0.000 1.688 420 c HN 0.012 nan 8.230 nan 0.000 0.467 421 D N 0.919 121.326 120.400 0.012 0.000 2.192 421 D HA 0.569 5.209 4.640 0.000 0.000 0.246 421 D C -0.595 175.695 176.300 -0.017 0.000 1.042 421 D CA -0.168 53.839 54.000 0.012 0.000 0.847 421 D CB 2.030 42.849 40.800 0.033 0.000 1.186 421 D HN 0.534 nan 8.370 nan 0.000 0.461 422 V N 4.489 124.375 119.914 -0.047 0.000 2.311 422 V HA 0.287 4.407 4.120 0.000 0.000 0.275 422 V C -2.107 173.862 176.094 -0.209 0.000 1.022 422 V CA -1.598 60.625 62.300 -0.128 0.000 0.830 422 V CB 1.216 32.952 31.823 -0.144 0.000 1.012 422 V HN 0.387 nan 8.190 nan 0.000 0.452 423 P HA 0.275 nan 4.420 nan 0.000 0.271 423 P C -0.686 176.298 177.300 -0.526 0.000 1.216 423 P CA -0.062 62.879 63.100 -0.264 0.000 0.771 423 P CB 0.904 32.542 31.700 -0.103 0.000 0.864 424 c N 3.777 122.037 118.600 -0.567 0.000 2.994 424 c HA 0.599 5.169 4.570 0.000 0.000 0.305 424 c C -0.267 173.599 174.090 -0.373 0.000 1.251 424 c CA -0.548 55.373 56.329 -0.680 0.000 1.478 424 c CB 1.786 43.517 42.510 -1.298 0.000 1.922 424 c HN 0.449 nan 8.230 nan 0.000 0.472 425 I N 2.112 122.666 120.570 -0.027 0.000 2.465 425 I HA 0.547 4.717 4.170 0.000 0.000 0.291 425 I C 0.482 176.602 176.117 0.006 0.000 1.014 425 I CA 0.323 61.640 61.300 0.029 0.000 1.093 425 I CB 1.349 39.407 38.000 0.096 0.000 1.267 425 I HN 0.903 nan 8.210 nan 0.000 0.431 426 G N 6.258 114.835 108.800 -0.373 0.000 2.417 426 G HA2 0.812 4.772 3.960 0.000 0.000 0.334 426 G HA3 0.812 4.772 3.960 0.000 0.000 0.334 426 G C -0.923 173.625 174.900 -0.586 0.000 1.150 426 G CA -0.454 44.290 45.100 -0.594 0.000 0.923 426 G HN 0.473 nan 8.290 nan 0.000 0.485 427 I N 0.532 121.049 120.570 -0.088 0.000 2.500 427 I HA 0.220 4.390 4.170 0.000 0.000 0.286 427 I C -0.012 176.246 176.117 0.234 0.000 1.063 427 I CA -0.586 60.776 61.300 0.103 0.000 1.062 427 I CB 2.323 40.396 38.000 0.121 0.000 1.223 427 I HN 0.545 nan 8.210 nan 0.000 0.435 428 E N 7.548 127.955 120.200 0.345 0.000 2.366 428 E HA 0.258 4.608 4.350 0.000 0.000 0.266 428 E C -0.973 175.725 176.600 0.164 0.000 1.015 428 E CA -0.028 56.547 56.400 0.292 0.000 0.906 428 E CB 0.698 30.611 29.700 0.356 0.000 0.979 428 E HN 0.533 nan 8.360 nan 0.000 0.443 429 M N 5.191 124.793 119.600 0.004 0.000 1.987 429 M HA 0.223 4.703 4.480 0.000 0.000 0.298 429 M C -1.128 174.895 176.300 -0.462 0.000 0.892 429 M CA -0.755 54.475 55.300 -0.117 0.000 0.885 429 M CB 1.695 34.260 32.600 -0.059 0.000 1.469 429 M HN 0.210 nan 8.290 nan 0.000 0.389 430 V N 3.167 122.649 119.914 -0.721 0.000 2.530 430 V HA 0.122 4.242 4.120 0.000 0.000 0.282 430 V C 0.422 175.949 176.094 -0.946 0.000 1.048 430 V CA -0.434 61.218 62.300 -1.080 0.000 0.997 430 V CB 0.499 31.175 31.823 -1.911 0.000 0.987 430 V HN 0.594 nan 8.190 nan 0.000 0.477 431 H N 3.278 122.000 119.070 -0.581 0.000 3.067 431 H HA 0.241 4.797 4.556 0.000 0.000 0.265 431 H C -0.558 174.336 175.328 -0.724 0.000 1.234 431 H CA -0.408 55.308 56.048 -0.553 0.000 1.452 431 H CB 0.491 29.925 29.762 -0.546 0.000 1.527 431 H HN 0.587 nan 8.280 nan 0.000 0.486 432 D N 2.070 122.213 120.400 -0.428 0.000 2.349 432 D HA 0.263 4.903 4.640 0.000 0.000 0.232 432 D C 0.760 176.965 176.300 -0.157 0.000 1.071 432 D CA -0.636 53.217 54.000 -0.246 0.000 0.832 432 D CB 1.036 41.843 40.800 0.012 0.000 1.086 432 D HN 0.705 nan 8.370 nan 0.000 0.504 433 G N 2.105 110.794 108.800 -0.185 0.000 4.238 433 G HA2 0.544 4.504 3.960 0.000 0.000 0.292 433 G HA3 0.544 4.504 3.960 0.000 0.000 0.292 433 G C 0.592 175.432 174.900 -0.100 0.000 1.036 433 G CA 0.080 45.080 45.100 -0.167 0.000 0.812 433 G HN 0.878 nan 8.290 nan 0.000 0.489 434 G N 1.048 109.827 108.800 -0.033 0.000 2.757 434 G HA2 -0.166 3.795 3.960 0.000 0.000 0.638 434 G HA3 -0.166 3.795 3.960 0.000 0.000 0.638 434 G C 0.728 175.595 174.900 -0.054 0.000 1.344 434 G CA -0.010 45.073 45.100 -0.029 0.000 0.855 434 G HN 0.863 nan 8.290 nan 0.000 0.537 435 K N -0.497 119.874 120.400 -0.049 0.000 2.525 435 K HA 0.174 4.494 4.320 0.000 0.000 0.192 435 K C 1.112 177.705 176.600 -0.012 0.000 1.029 435 K CA 1.552 57.810 56.287 -0.048 0.000 1.029 435 K CB 0.286 32.760 32.500 -0.044 0.000 0.814 435 K HN 0.338 nan 8.250 nan 0.000 0.503 436 E N 0.892 121.086 120.200 -0.010 0.000 2.479 436 E HA 0.049 4.399 4.350 0.000 0.000 0.193 436 E C 0.144 176.772 176.600 0.047 0.000 1.049 436 E CA 0.333 56.745 56.400 0.020 0.000 0.870 436 E CB 0.852 30.559 29.700 0.011 0.000 0.944 436 E HN 0.308 nan 8.360 nan 0.000 0.492 437 T N -0.695 113.858 114.554 -0.002 0.000 2.696 437 T HA 0.339 4.689 4.350 0.000 0.000 0.291 437 T C -1.093 173.519 174.700 -0.147 0.000 1.095 437 T CA -0.986 61.098 62.100 -0.026 0.000 1.026 437 T CB 0.616 69.389 68.868 -0.159 0.000 1.390 437 T HN 0.155 nan 8.240 nan 0.000 0.513 438 W N 1.711 122.725 121.300 -0.477 0.000 2.123 438 W HA 0.391 5.051 4.660 -0.000 0.000 0.351 438 W C -0.429 175.954 176.519 -0.227 0.000 1.292 438 W CA -0.327 56.681 57.345 -0.561 0.000 1.263 438 W CB -0.353 28.460 29.460 -1.078 0.000 1.165 438 W HN 0.622 nan 8.180 nan 0.000 0.590 439 H N 1.230 120.275 119.070 -0.042 0.000 2.924 439 H HA 0.351 4.907 4.556 0.000 0.000 0.333 439 H C -1.187 174.164 175.328 0.038 0.000 0.979 439 H CA -0.004 55.965 56.048 -0.132 0.000 1.326 439 H CB 2.073 31.749 29.762 -0.143 0.000 1.600 439 H HN 0.515 nan 8.280 nan 0.000 0.520 440 S N 2.569 118.185 115.700 -0.140 0.000 2.929 440 S HA 0.885 5.356 4.470 0.000 0.000 0.311 440 S C -1.642 172.896 174.600 -0.103 0.000 1.213 440 S CA 0.079 58.291 58.200 0.020 0.000 0.908 440 S CB 1.692 64.979 63.200 0.146 0.000 1.287 440 S HN 0.832 nan 8.310 nan 0.000 0.594 441 A N 0.110 122.986 122.820 0.094 0.000 2.574 441 A HA 0.855 5.175 4.320 0.000 0.000 0.297 441 A C -0.539 177.140 177.584 0.157 0.000 1.062 441 A CA -0.037 51.944 52.037 -0.094 0.000 0.686 441 A CB 0.903 19.824 19.000 -0.132 0.000 1.285 441 A HN 1.330 nan 8.150 nan 0.000 0.403 442 A N 0.363 123.202 122.820 0.032 0.000 2.246 442 A HA 0.862 5.182 4.320 0.000 0.000 0.291 442 A C 0.135 177.811 177.584 0.152 0.000 1.103 442 A CA -0.191 51.946 52.037 0.166 0.000 0.844 442 A CB 0.461 19.549 19.000 0.148 0.000 1.136 442 A HN 1.090 nan 8.150 nan 0.000 0.500 443 T N 0.712 115.375 114.554 0.183 0.000 2.881 443 T HA 0.612 4.962 4.350 0.000 0.000 0.291 443 T C -0.455 174.322 174.700 0.129 0.000 0.990 443 T CA 0.151 62.370 62.100 0.200 0.000 0.976 443 T CB 1.316 70.334 68.868 0.250 0.000 0.970 443 T HN 1.118 nan 8.240 nan 0.000 0.438 444 A N 3.478 126.387 122.820 0.148 0.000 2.317 444 A HA 0.866 5.186 4.320 0.000 0.000 0.327 444 A C -0.672 177.017 177.584 0.175 0.000 1.178 444 A CA -0.628 51.498 52.037 0.148 0.000 0.817 444 A CB 0.294 19.419 19.000 0.209 0.000 1.189 444 A HN 0.770 nan 8.150 nan 0.000 0.489 445 I N 1.860 122.497 120.570 0.111 0.000 2.406 445 I HA 0.364 4.534 4.170 0.000 0.000 0.290 445 I C -1.124 174.995 176.117 0.004 0.000 0.999 445 I CA 0.015 61.400 61.300 0.141 0.000 1.124 445 I CB 1.364 39.456 38.000 0.153 0.000 1.289 445 I HN 0.608 nan 8.210 nan 0.000 0.441 446 Y N 4.417 124.745 120.300 0.046 0.000 2.377 446 Y HA 0.653 5.203 4.550 0.000 0.000 0.339 446 Y C -0.108 175.692 175.900 -0.167 0.000 1.011 446 Y CA -0.413 57.702 58.100 0.026 0.000 1.093 446 Y CB 1.780 40.330 38.460 0.150 0.000 1.201 446 Y HN 0.493 nan 8.280 nan 0.000 0.455 447 c N 3.013 121.430 118.600 -0.305 0.000 2.889 447 c HA 0.437 5.007 4.570 0.000 0.000 0.307 447 c C -0.486 172.925 174.090 -1.132 0.000 1.251 447 c CA -1.240 54.611 56.329 -0.797 0.000 1.593 447 c CB 1.663 43.884 42.510 -0.481 0.000 2.104 447 c HN 0.756 nan 8.230 nan 0.000 0.476 448 L N 3.822 124.107 121.223 -1.564 0.000 2.477 448 L HA 0.471 4.811 4.340 0.000 0.000 0.272 448 L C -0.070 176.534 176.870 -0.443 0.000 1.157 448 L CA 1.120 55.366 54.840 -0.990 0.000 0.889 448 L CB -0.110 41.525 42.059 -0.707 0.000 1.158 448 L HN 0.797 nan 8.230 nan 0.000 0.473 449 M N 4.811 124.264 119.600 -0.244 0.000 2.265 449 M HA 0.681 5.161 4.480 0.000 0.000 0.262 449 M C 0.057 176.329 176.300 -0.047 0.000 1.026 449 M CA -0.105 55.117 55.300 -0.130 0.000 0.987 449 M CB 1.238 33.758 32.600 -0.133 0.000 1.937 449 M HN 0.796 nan 8.290 nan 0.000 0.481 450 G N 2.832 111.619 108.800 -0.022 0.000 2.645 450 G HA2 -0.130 3.830 3.960 0.000 0.000 0.239 450 G HA3 -0.130 3.830 3.960 0.000 0.000 0.239 450 G C -0.537 174.387 174.900 0.040 0.000 1.331 450 G CA -0.060 45.044 45.100 0.007 0.000 0.890 450 G HN 1.714 nan 8.290 nan 0.000 0.572 451 S N -0.929 114.798 115.700 0.045 0.000 2.726 451 S HA 1.052 5.522 4.470 0.000 0.000 0.308 451 S C 0.796 175.438 174.600 0.069 0.000 1.115 451 S CA 0.672 58.912 58.200 0.066 0.000 0.965 451 S CB 1.776 65.006 63.200 0.050 0.000 1.145 451 S HN 3.021 nan 8.310 nan 0.000 0.532 452 G N 0.245 109.094 108.800 0.082 0.000 2.384 452 G HA2 0.160 4.120 3.960 0.000 0.000 0.200 452 G HA3 0.160 4.120 3.960 0.000 0.000 0.200 452 G C -1.653 173.307 174.900 0.100 0.000 1.205 452 G CA -0.194 44.950 45.100 0.073 0.000 1.116 452 G HN 1.180 nan 8.290 nan 0.000 0.547 453 Q N -0.240 119.614 119.800 0.091 0.000 2.387 453 Q HA 0.707 5.047 4.340 0.000 0.000 0.273 453 Q C -0.176 175.896 176.000 0.121 0.000 1.089 453 Q CA -1.050 54.819 55.803 0.110 0.000 0.824 453 Q CB 2.560 31.347 28.738 0.082 0.000 1.367 453 Q HN 1.213 nan 8.270 nan 0.000 0.443 454 L N 1.925 123.237 121.223 0.148 0.000 2.559 454 L HA -0.109 4.231 4.340 0.000 0.000 0.274 454 L C 0.079 177.046 176.870 0.160 0.000 1.205 454 L CA -0.041 54.903 54.840 0.174 0.000 0.907 454 L CB 0.288 42.455 42.059 0.181 0.000 1.153 454 L HN 0.613 nan 8.230 nan 0.000 0.490 455 L N 5.022 126.355 121.223 0.184 0.000 2.388 455 L HA 0.232 4.572 4.340 0.000 0.000 0.209 455 L C -0.150 176.906 176.870 0.310 0.000 1.061 455 L CA 0.759 55.697 54.840 0.162 0.000 0.834 455 L CB -0.355 41.733 42.059 0.049 0.000 1.029 455 L HN 0.607 nan 8.230 nan 0.000 0.473 456 W N 1.275 122.657 121.300 0.136 0.000 3.032 456 W HA 0.312 4.972 4.660 0.000 0.000 0.335 456 W C -0.281 176.366 176.519 0.213 0.000 1.154 456 W CA -1.700 55.723 57.345 0.130 0.000 1.204 456 W CB 1.140 30.651 29.460 0.085 0.000 1.416 456 W HN 0.056 nan 8.180 nan 0.000 0.521 457 D N 0.728 121.234 120.400 0.177 0.000 2.451 457 D HA 0.483 5.123 4.640 0.000 0.000 0.259 457 D C -0.743 175.559 176.300 0.003 0.000 1.201 457 D CA -0.157 53.901 54.000 0.097 0.000 1.028 457 D CB 1.401 42.196 40.800 -0.008 0.000 1.095 457 D HN 0.110 nan 8.370 nan 0.000 0.539 458 T N -0.279 114.312 114.554 0.063 0.000 2.848 458 T HA 0.480 4.830 4.350 0.000 0.000 0.285 458 T C -0.117 174.575 174.700 -0.014 0.000 0.995 458 T CA -0.796 61.323 62.100 0.033 0.000 0.970 458 T CB 1.495 70.464 68.868 0.168 0.000 0.976 458 T HN 0.488 nan 8.240 nan 0.000 0.441 459 V N 0.477 120.358 119.914 -0.055 0.000 2.815 459 V HA 0.710 4.830 4.120 0.000 0.000 0.314 459 V C 1.251 177.344 176.094 -0.001 0.000 1.064 459 V CA -0.416 61.863 62.300 -0.035 0.000 0.952 459 V CB 1.337 33.118 31.823 -0.069 0.000 1.020 459 V HN 0.953 nan 8.190 nan 0.000 0.439 460 T N -1.008 113.563 114.554 0.029 0.000 2.942 460 T HA 0.236 4.586 4.350 0.000 0.000 0.265 460 T C 1.681 176.410 174.700 0.047 0.000 1.062 460 T CA 1.673 63.819 62.100 0.076 0.000 1.139 460 T CB -0.357 68.624 68.868 0.187 0.000 0.883 460 T HN 2.554 nan 8.240 nan 0.000 0.468 461 G N 0.446 109.259 108.800 0.022 0.000 2.176 461 G HA2 -0.218 3.742 3.960 0.000 0.000 0.253 461 G HA3 -0.218 3.742 3.960 0.000 0.000 0.253 461 G C 0.098 174.995 174.900 -0.004 0.000 0.979 461 G CA 0.058 45.153 45.100 -0.008 0.000 0.641 461 G HN 0.790 nan 8.290 nan 0.000 0.530 462 V N 1.627 121.562 119.914 0.035 0.000 2.432 462 V HA 0.526 4.646 4.120 0.000 0.000 0.275 462 V C -0.062 176.047 176.094 0.025 0.000 1.043 462 V CA -0.350 61.958 62.300 0.012 0.000 0.925 462 V CB 1.792 33.594 31.823 -0.035 0.000 0.985 462 V HN 0.356 nan 8.190 nan 0.000 0.466 463 D N 4.719 125.130 120.400 0.017 0.000 2.349 463 D HA 0.321 4.961 4.640 0.000 0.000 0.232 463 D C 0.727 177.054 176.300 0.046 0.000 1.071 463 D CA -0.423 53.589 54.000 0.020 0.000 0.832 463 D CB 1.597 42.407 40.800 0.017 0.000 1.086 463 D HN 0.465 nan 8.370 nan 0.000 0.504 464 M N 2.563 122.166 119.600 0.005 0.000 2.557 464 M HA -0.012 4.468 4.480 0.000 0.000 0.259 464 M C 1.734 178.074 176.300 0.065 0.000 1.086 464 M CA 0.405 55.701 55.300 -0.006 0.000 1.096 464 M CB 0.139 32.572 32.600 -0.278 0.000 1.424 464 M HN 0.484 nan 8.290 nan 0.000 0.488 465 A N 0.624 123.472 122.820 0.047 0.000 2.066 465 A HA 0.109 4.429 4.320 0.000 0.000 0.218 465 A C 1.272 178.915 177.584 0.098 0.000 1.157 465 A CA 0.540 52.614 52.037 0.063 0.000 0.670 465 A CB -0.276 18.744 19.000 0.033 0.000 0.804 465 A HN 0.353 nan 8.150 nan 0.000 0.453 466 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 0.083 0.000 0.813 466 L CB 0.000 42.091 42.059 0.054 0.000 0.961 466 L HN 0.000 nan 8.230 nan 0.000 0.502