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_M 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 0.000 177.196 177.300 -0.173 0.000 1.155 78 P CA 0.000 63.043 63.100 -0.095 0.000 0.800 78 P CB 0.000 31.654 31.700 -0.076 0.000 0.726 79 E N -0.666 119.440 120.200 -0.157 0.000 2.410 79 E HA 0.395 4.745 4.350 -0.000 0.000 0.269 79 E C -1.026 175.481 176.600 -0.154 0.000 0.937 79 E CA -0.435 55.831 56.400 -0.224 0.000 0.793 79 E CB 1.216 30.870 29.700 -0.077 0.000 1.314 79 E HN 0.449 nan 8.360 nan 0.000 0.447 80 W N 1.124 122.432 121.300 0.014 0.000 2.181 80 W HA 0.131 4.791 4.660 -0.000 0.000 0.335 80 W C 1.055 177.528 176.519 -0.076 0.000 1.310 80 W CA -0.306 56.993 57.345 -0.076 0.000 1.226 80 W CB 0.425 29.795 29.460 -0.150 0.000 1.155 80 W HN 0.246 nan 8.180 nan 0.000 0.565 81 T N -0.112 114.506 114.554 0.108 0.000 2.927 81 T HA 0.611 4.961 4.350 -0.000 0.000 0.281 81 T C -1.133 173.416 174.700 -0.253 0.000 0.998 81 T CA -0.625 61.499 62.100 0.041 0.000 1.019 81 T CB 1.223 70.126 68.868 0.058 0.000 1.061 81 T HN 0.338 nan 8.240 nan 0.000 0.518 82 Y N -0.162 120.105 120.300 -0.056 0.000 2.562 82 Y HA 0.520 5.070 4.550 -0.000 0.000 0.345 82 Y C -2.310 173.451 175.900 -0.233 0.000 1.045 82 Y CA -2.467 55.523 58.100 -0.185 0.000 1.028 82 Y CB 1.857 40.238 38.460 -0.132 0.000 1.297 82 Y HN 0.563 nan 8.280 nan 0.000 0.463 83 P HA 0.268 nan 4.420 nan 0.000 0.271 83 P C -1.009 176.254 177.300 -0.062 0.000 1.216 83 P CA -0.143 62.844 63.100 -0.188 0.000 0.771 83 P CB 1.287 32.786 31.700 -0.335 0.000 0.864 84 R N 1.265 121.756 120.500 -0.015 0.000 2.944 84 R HA 0.567 4.907 4.340 -0.000 0.000 0.233 84 R C -0.199 176.105 176.300 0.007 0.000 1.346 84 R CA -1.192 54.905 56.100 -0.005 0.000 1.082 84 R CB -0.326 29.977 30.300 0.005 0.000 1.434 84 R HN 0.204 nan 8.270 nan 0.000 0.510 85 L N 1.032 122.261 121.223 0.010 0.000 2.485 85 L HA 0.099 4.439 4.340 -0.000 0.000 0.275 85 L C 0.067 176.955 176.870 0.030 0.000 1.207 85 L CA 0.625 55.479 54.840 0.024 0.000 0.855 85 L CB 0.382 42.453 42.059 0.021 0.000 1.114 85 L HN 0.585 nan 8.230 nan 0.000 0.485 86 S N 1.095 116.824 115.700 0.047 0.000 2.579 86 S HA 0.147 4.617 4.470 -0.000 0.000 0.275 86 S C 0.161 174.777 174.600 0.026 0.000 1.345 86 S CA -0.837 57.386 58.200 0.040 0.000 1.031 86 S CB 0.388 63.630 63.200 0.070 0.000 0.892 86 S HN 0.692 nan 8.310 nan 0.000 0.529 87 c N 3.166 121.767 118.600 0.001 0.000 2.700 87 c HA 0.281 4.850 4.570 -0.000 0.000 0.397 87 c C -1.766 172.328 174.090 0.007 0.000 1.301 87 c CA -1.057 55.269 56.329 -0.006 0.000 2.219 87 c CB -0.978 41.514 42.510 -0.030 0.000 2.699 87 c HN 0.610 nan 8.230 nan 0.000 0.669 88 P HA 0.449 nan 4.420 nan 0.000 0.268 88 P C -0.008 177.306 177.300 0.023 0.000 1.205 88 P CA 0.957 64.072 63.100 0.025 0.000 0.771 88 P CB 0.314 32.024 31.700 0.016 0.000 0.858 89 G N -0.067 108.769 108.800 0.060 0.000 2.340 89 G HA2 0.382 4.341 3.960 -0.000 0.000 0.298 89 G HA3 0.382 4.341 3.960 -0.000 0.000 0.298 89 G C -0.450 174.548 174.900 0.163 0.000 1.498 89 G CA -0.154 44.988 45.100 0.071 0.000 0.847 89 G HN 0.435 nan 8.290 nan 0.000 0.594 90 S N -1.786 114.031 115.700 0.194 0.000 2.911 90 S HA 0.583 5.052 4.470 -0.000 0.000 0.261 90 S C 0.256 175.109 174.600 0.421 0.000 1.021 90 S CA 0.719 59.113 58.200 0.324 0.000 1.222 90 S CB 0.917 64.241 63.200 0.207 0.000 1.171 90 S HN 1.482 nan 8.310 nan 0.000 0.669 91 T N 0.952 115.689 114.554 0.304 0.000 2.894 91 T HA 0.669 5.019 4.350 -0.000 0.000 0.309 91 T C -1.770 173.047 174.700 0.196 0.000 1.208 91 T CA -0.419 61.876 62.100 0.325 0.000 1.016 91 T CB 0.788 69.805 68.868 0.248 0.000 1.192 91 T HN 0.062 nan 8.240 nan 0.000 0.491 92 F N 2.715 122.553 119.950 -0.186 0.000 2.370 92 F HA 0.645 5.172 4.527 -0.000 0.000 0.324 92 F C 0.927 176.742 175.800 0.025 0.000 1.116 92 F CA -0.429 57.464 58.000 -0.178 0.000 1.123 92 F CB 1.129 39.981 39.000 -0.246 0.000 1.238 92 F HN 0.385 nan 8.300 nan 0.000 0.536 93 Q N 0.455 120.362 119.800 0.178 0.000 2.495 93 Q HA 0.231 4.571 4.340 -0.000 0.000 0.287 93 Q C -0.988 175.040 176.000 0.048 0.000 1.078 93 Q CA -1.174 54.735 55.803 0.177 0.000 0.793 93 Q CB 2.423 31.193 28.738 0.052 0.000 1.459 93 Q HN 0.531 nan 8.270 nan 0.000 0.422 94 K N 0.442 120.771 120.400 -0.117 0.000 2.412 94 K HA 0.295 4.615 4.320 -0.000 0.000 0.284 94 K C 0.137 176.514 176.600 -0.372 0.000 1.046 94 K CA 0.493 56.358 56.287 -0.704 0.000 0.999 94 K CB 0.443 32.756 32.500 -0.311 0.000 0.941 94 K HN 0.682 nan 8.250 nan 0.000 0.474 95 A N 4.825 127.402 122.820 -0.404 0.000 1.944 95 A HA 0.213 4.533 4.320 -0.000 0.000 0.207 95 A C -0.136 177.376 177.584 -0.121 0.000 1.265 95 A CA 0.237 52.162 52.037 -0.188 0.000 0.712 95 A CB 0.221 19.139 19.000 -0.138 0.000 0.915 95 A HN 0.615 nan 8.150 nan 0.000 0.470 96 L N -1.296 119.851 121.223 -0.127 0.000 2.643 96 L HA 0.640 4.980 4.340 -0.000 0.000 0.257 96 L C -2.093 174.755 176.870 -0.037 0.000 0.922 96 L CA -0.479 54.328 54.840 -0.054 0.000 0.909 96 L CB 1.901 43.945 42.059 -0.025 0.000 1.424 96 L HN 0.202 nan 8.230 nan 0.000 0.422 97 L N 5.464 126.682 121.223 -0.008 0.000 2.313 97 L HA 0.702 5.042 4.340 -0.000 0.000 0.283 97 L C -1.259 175.631 176.870 0.033 0.000 1.013 97 L CA -0.265 54.586 54.840 0.017 0.000 0.816 97 L CB 1.493 43.564 42.059 0.021 0.000 1.236 97 L HN 0.504 nan 8.230 nan 0.000 0.419 98 I N 4.354 124.950 120.570 0.044 0.000 2.361 98 I HA 0.249 4.419 4.170 -0.000 0.000 0.282 98 I C 0.210 176.394 176.117 0.112 0.000 1.075 98 I CA 0.041 61.387 61.300 0.078 0.000 1.205 98 I CB 0.555 38.599 38.000 0.074 0.000 1.406 98 I HN 0.641 nan 8.210 nan 0.000 0.481 99 S N 8.142 123.891 115.700 0.083 0.000 2.468 99 S HA 0.399 4.869 4.470 -0.000 0.000 0.190 99 S C -1.431 173.154 174.600 -0.024 0.000 1.445 99 S CA -1.280 56.961 58.200 0.067 0.000 1.084 99 S CB 0.527 63.745 63.200 0.030 0.000 1.175 99 S HN 0.282 nan 8.310 nan 0.000 0.484 100 P HA -0.085 nan 4.420 nan 0.000 0.222 100 P C 0.814 177.949 177.300 -0.275 0.000 1.147 100 P CA 1.008 64.048 63.100 -0.100 0.000 0.790 100 P CB 0.010 31.557 31.700 -0.255 0.000 0.780 101 H N -1.277 117.722 119.070 -0.118 0.000 2.547 101 H HA 0.194 4.750 4.556 -0.000 0.000 0.266 101 H C 1.663 176.799 175.328 -0.320 0.000 0.988 101 H CA 0.357 56.247 56.048 -0.263 0.000 1.147 101 H CB 0.080 29.617 29.762 -0.375 0.000 1.365 101 H HN 0.042 nan 8.280 nan 0.000 0.589 102 R N 0.445 120.718 120.500 -0.379 0.000 2.341 102 R HA -0.069 4.270 4.340 -0.000 0.000 0.213 102 R C 0.246 176.103 176.300 -0.738 0.000 1.082 102 R CA 0.576 56.313 56.100 -0.605 0.000 1.017 102 R CB -0.249 29.553 30.300 -0.831 0.000 0.860 102 R HN 0.274 nan 8.270 nan 0.000 0.473 103 F N -2.100 117.808 119.950 -0.071 0.000 2.724 103 F HA 0.327 4.854 4.527 -0.000 0.000 0.310 103 F C 1.628 177.372 175.800 -0.093 0.000 1.107 103 F CA -0.489 57.466 58.000 -0.075 0.000 1.218 103 F CB 0.393 39.344 39.000 -0.081 0.000 1.042 103 F HN -0.136 nan 8.300 nan 0.000 0.540 104 G N -0.036 108.744 108.800 -0.033 0.000 3.448 104 G HA2 0.152 4.112 3.960 -0.000 0.000 0.261 104 G HA3 0.152 4.112 3.960 -0.000 0.000 0.261 104 G C 0.113 174.962 174.900 -0.085 0.000 1.173 104 G CA -0.221 44.828 45.100 -0.086 0.000 0.835 104 G HN 0.163 nan 8.290 nan 0.000 0.534 105 E N -0.390 119.794 120.200 -0.026 0.000 2.418 105 E HA 0.232 4.582 4.350 -0.000 0.000 0.261 105 E C 1.398 178.002 176.600 0.007 0.000 1.070 105 E CA 0.058 56.456 56.400 -0.002 0.000 0.931 105 E CB 0.662 30.371 29.700 0.015 0.000 0.954 105 E HN -0.035 nan 8.360 nan 0.000 0.439 106 T N 2.074 116.641 114.554 0.022 0.000 2.720 106 T HA -0.157 4.193 4.350 -0.000 0.000 0.268 106 T C 1.269 175.979 174.700 0.017 0.000 1.037 106 T CA 1.133 63.247 62.100 0.023 0.000 1.144 106 T CB 0.002 68.890 68.868 0.034 0.000 0.864 106 T HN 0.280 nan 8.240 nan 0.000 0.444 107 K N 0.892 121.304 120.400 0.020 0.000 2.365 107 K HA 0.124 4.444 4.320 -0.000 0.000 0.199 107 K C 1.366 177.978 176.600 0.019 0.000 1.045 107 K CA 0.128 56.426 56.287 0.018 0.000 0.962 107 K CB -0.368 32.144 32.500 0.019 0.000 0.759 107 K HN 0.392 nan 8.250 nan 0.000 0.469 108 G N 0.961 109.776 108.800 0.024 0.000 2.543 108 G HA2 0.117 4.077 3.960 -0.000 0.000 0.290 108 G HA3 0.117 4.077 3.960 -0.000 0.000 0.290 108 G C 0.048 174.958 174.900 0.017 0.000 1.310 108 G CA -0.479 44.640 45.100 0.031 0.000 1.025 108 G HN 0.108 nan 8.290 nan 0.000 0.502 109 N N -0.224 118.484 118.700 0.013 0.000 2.571 109 N HA 0.251 4.990 4.740 -0.000 0.000 0.298 109 N C -0.671 174.830 175.510 -0.015 0.000 1.671 109 N CA -0.147 52.900 53.050 -0.005 0.000 0.900 109 N CB 1.243 39.722 38.487 -0.013 0.000 1.365 109 N HN 0.250 nan 8.380 nan 0.000 0.493 110 S N -0.108 115.590 115.700 -0.003 0.000 2.671 110 S HA 0.773 5.242 4.470 -0.000 0.000 0.299 110 S C -0.217 174.376 174.600 -0.011 0.000 1.116 110 S CA -0.698 57.492 58.200 -0.016 0.000 0.912 110 S CB 2.408 65.609 63.200 0.001 0.000 1.130 110 S HN 0.221 nan 8.310 nan 0.000 0.501 111 A N 2.536 125.341 122.820 -0.024 0.000 3.297 111 A HA 0.521 4.841 4.320 -0.000 0.000 0.304 111 A C -2.868 174.692 177.584 -0.039 0.000 0.963 111 A CA -1.455 50.571 52.037 -0.018 0.000 0.935 111 A CB -0.092 18.905 19.000 -0.005 0.000 1.093 111 A HN 0.456 nan 8.150 nan 0.000 0.480 112 P HA 0.145 nan 4.420 nan 0.000 0.271 112 P C -0.156 177.083 177.300 -0.102 0.000 1.216 112 P CA 0.274 63.275 63.100 -0.164 0.000 0.771 112 P CB 0.891 32.354 31.700 -0.395 0.000 0.864 113 L N 4.132 125.305 121.223 -0.082 0.000 2.410 113 L HA 0.194 4.534 4.340 -0.000 0.000 0.273 113 L C 1.112 178.048 176.870 0.109 0.000 1.152 113 L CA -0.516 54.326 54.840 0.003 0.000 0.855 113 L CB 0.054 42.072 42.059 -0.068 0.000 1.129 113 L HN 0.286 nan 8.230 nan 0.000 0.463 114 I N 5.210 125.903 120.570 0.204 0.000 2.517 114 I HA 0.064 4.234 4.170 -0.000 0.000 0.285 114 I C 0.098 176.373 176.117 0.264 0.000 1.106 114 I CA 0.329 61.801 61.300 0.286 0.000 1.402 114 I CB 0.252 38.429 38.000 0.294 0.000 1.399 114 I HN 0.457 nan 8.210 nan 0.000 0.535 115 I N 4.843 125.570 120.570 0.262 0.000 3.279 115 I HA 0.733 4.903 4.170 -0.000 0.000 0.315 115 I C -0.572 175.656 176.117 0.184 0.000 1.187 115 I CA -0.800 60.613 61.300 0.189 0.000 0.953 115 I CB 2.034 40.078 38.000 0.073 0.000 1.279 115 I HN 0.407 nan 8.210 nan 0.000 0.465 116 R N -0.008 120.579 120.500 0.146 0.000 2.844 116 R HA 0.439 4.779 4.340 -0.000 0.000 0.264 116 R C -1.177 175.195 176.300 0.120 0.000 1.077 116 R CA -0.997 55.166 56.100 0.105 0.000 0.953 116 R CB 1.458 31.830 30.300 0.121 0.000 1.272 116 R HN 0.788 nan 8.270 nan 0.000 0.447 117 E N 0.375 120.652 120.200 0.128 0.000 2.210 117 E HA -0.152 4.198 4.350 -0.000 0.000 0.201 117 E C -2.503 174.261 176.600 0.272 0.000 1.339 117 E CA 0.487 57.037 56.400 0.250 0.000 0.699 117 E CB -1.101 28.763 29.700 0.274 0.000 1.126 117 E HN 0.230 nan 8.360 nan 0.000 0.355 118 P HA 0.479 nan 4.420 nan 0.000 0.279 118 P C -0.376 176.942 177.300 0.030 0.000 1.252 118 P CA -0.410 62.784 63.100 0.156 0.000 0.811 118 P CB 0.679 32.542 31.700 0.271 0.000 1.035 119 F N -1.096 118.651 119.950 -0.338 0.000 2.744 119 F HA 0.660 5.187 4.527 -0.000 0.000 0.311 119 F C -1.918 173.662 175.800 -0.367 0.000 1.144 119 F CA -1.240 56.109 58.000 -1.085 0.000 0.938 119 F CB 0.603 39.121 39.000 -0.803 0.000 1.292 119 F HN 0.055 nan 8.300 nan 0.000 0.444 120 I N 2.048 122.473 120.570 -0.241 0.000 2.646 120 I HA 0.862 5.032 4.170 -0.000 0.000 0.299 120 I C -0.615 175.578 176.117 0.126 0.000 1.036 120 I CA -1.079 60.113 61.300 -0.180 0.000 1.074 120 I CB 2.077 39.638 38.000 -0.731 0.000 1.258 120 I HN 1.008 nan 8.210 nan 0.000 0.430 121 A N 4.316 127.309 122.820 0.289 0.000 2.520 121 A HA 0.802 5.122 4.320 -0.000 0.000 0.298 121 A C -1.453 176.459 177.584 0.547 0.000 1.051 121 A CA -0.434 51.906 52.037 0.505 0.000 0.690 121 A CB 1.412 20.839 19.000 0.711 0.000 1.281 121 A HN 0.735 nan 8.150 nan 0.000 0.402 122 c N 0.911 119.784 118.600 0.455 0.000 2.634 122 c HA 0.915 5.485 4.570 -0.000 0.000 0.313 122 c C 1.083 175.238 174.090 0.108 0.000 1.198 122 c CA -0.107 56.430 56.329 0.347 0.000 1.605 122 c CB 1.357 44.028 42.510 0.269 0.000 2.196 122 c HN 1.231 nan 8.230 nan 0.000 0.486 123 G N 1.343 110.084 108.800 -0.099 0.000 2.795 123 G HA2 0.582 4.542 3.960 -0.000 0.000 0.267 123 G HA3 0.582 4.542 3.960 -0.000 0.000 0.267 123 G C -2.008 172.728 174.900 -0.273 0.000 1.362 123 G CA -0.646 44.115 45.100 -0.564 0.000 1.048 123 G HN 0.445 nan 8.290 nan 0.000 0.547 124 P HA 0.059 nan 4.420 nan 0.000 0.226 124 P C 1.033 178.292 177.300 -0.068 0.000 1.153 124 P CA 1.258 64.290 63.100 -0.114 0.000 0.777 124 P CB 0.188 31.840 31.700 -0.080 0.000 0.794 125 K N -2.512 117.840 120.400 -0.080 0.000 2.474 125 K HA 0.279 4.599 4.320 -0.000 0.000 0.204 125 K C 0.645 177.257 176.600 0.020 0.000 1.220 125 K CA -0.120 56.156 56.287 -0.018 0.000 0.966 125 K CB 0.817 33.314 32.500 -0.006 0.000 1.049 125 K HN -0.096 nan 8.250 nan 0.000 0.554 126 E N 0.625 120.852 120.200 0.045 0.000 2.314 126 E HA 0.351 4.701 4.350 -0.000 0.000 0.272 126 E C -1.495 175.210 176.600 0.176 0.000 0.884 126 E CA -0.961 55.506 56.400 0.111 0.000 0.753 126 E CB 2.337 32.140 29.700 0.172 0.000 1.213 126 E HN 0.181 nan 8.360 nan 0.000 0.432 127 c N 3.241 121.918 118.600 0.127 0.000 2.329 127 c HA 0.476 5.046 4.570 -0.000 0.000 0.329 127 c C -0.199 173.890 174.090 -0.002 0.000 1.275 127 c CA -0.693 55.714 56.329 0.130 0.000 1.726 127 c CB 0.305 42.871 42.510 0.093 0.000 2.291 127 c HN 0.545 nan 8.230 nan 0.000 0.514 128 K N 1.596 121.945 120.400 -0.085 0.000 2.207 128 K HA 0.356 4.676 4.320 -0.000 0.000 0.255 128 K C -0.534 175.757 176.600 -0.516 0.000 0.941 128 K CA -0.385 55.629 56.287 -0.456 0.000 0.825 128 K CB 1.415 33.346 32.500 -0.948 0.000 1.119 128 K HN 0.812 nan 8.250 nan 0.000 0.430 129 H N 3.689 122.362 119.070 -0.661 0.000 2.581 129 H HA 0.246 4.802 4.556 -0.000 0.000 0.308 129 H C -1.098 173.796 175.328 -0.724 0.000 1.040 129 H CA -0.742 54.987 56.048 -0.532 0.000 1.231 129 H CB 0.340 29.918 29.762 -0.306 0.000 1.396 129 H HN 0.347 nan 8.280 nan 0.000 0.467 130 F N 2.926 122.516 119.950 -0.600 0.000 2.403 130 F HA 0.639 5.166 4.527 -0.000 0.000 0.326 130 F C 0.316 175.712 175.800 -0.674 0.000 1.081 130 F CA -0.223 57.307 58.000 -0.783 0.000 1.041 130 F CB 1.826 40.012 39.000 -1.358 0.000 1.234 130 F HN 0.616 nan 8.300 nan 0.000 0.503 131 A N 1.295 123.973 122.820 -0.237 0.000 2.601 131 A HA 0.712 5.032 4.320 -0.000 0.000 0.291 131 A C -1.928 175.639 177.584 -0.028 0.000 1.075 131 A CA -0.811 51.153 52.037 -0.120 0.000 0.671 131 A CB 1.104 19.994 19.000 -0.183 0.000 1.277 131 A HN 0.675 nan 8.150 nan 0.000 0.417 132 L N 1.879 123.128 121.223 0.043 0.000 2.259 132 L HA 0.425 4.764 4.340 -0.000 0.000 0.288 132 L C 0.738 177.615 176.870 0.012 0.000 1.051 132 L CA -0.331 54.536 54.840 0.045 0.000 0.824 132 L CB 1.203 43.319 42.059 0.095 0.000 1.206 132 L HN 0.821 nan 8.230 nan 0.000 0.429 133 T N 0.625 115.166 114.554 -0.021 0.000 2.868 133 T HA 0.128 4.477 4.350 -0.000 0.000 0.292 133 T C 0.891 175.632 174.700 0.068 0.000 1.028 133 T CA -0.178 61.933 62.100 0.019 0.000 1.059 133 T CB 0.477 69.290 68.868 -0.092 0.000 0.991 133 T HN 0.521 nan 8.240 nan 0.000 0.531 134 H N 2.589 121.776 119.070 0.196 0.000 2.519 134 H HA 0.084 4.640 4.556 -0.000 0.000 0.289 134 H C -0.322 175.202 175.328 0.327 0.000 1.040 134 H CA -0.022 56.177 56.048 0.253 0.000 1.165 134 H CB -0.087 29.812 29.762 0.229 0.000 1.462 134 H HN 0.797 nan 8.280 nan 0.000 0.555 135 Y N 0.170 120.616 120.300 0.243 0.000 3.477 135 Y HA -0.239 4.310 4.550 -0.000 0.000 0.216 135 Y C -0.316 175.682 175.900 0.163 0.000 1.296 135 Y CA 0.279 58.506 58.100 0.212 0.000 1.535 135 Y CB -1.444 37.098 38.460 0.136 0.000 1.482 135 Y HN 0.414 nan 8.280 nan 0.000 0.597 136 A N -0.256 122.770 122.820 0.344 0.000 2.587 136 A HA 1.016 5.336 4.320 -0.000 0.000 0.293 136 A C -0.954 176.791 177.584 0.268 0.000 1.087 136 A CA -0.216 52.019 52.037 0.330 0.000 0.692 136 A CB 1.270 20.501 19.000 0.385 0.000 1.291 136 A HN 1.265 nan 8.150 nan 0.000 0.407 137 A N 0.089 123.060 122.820 0.252 0.000 2.479 137 A HA 0.819 5.138 4.320 -0.000 0.000 0.296 137 A C -0.828 176.868 177.584 0.186 0.000 1.121 137 A CA -0.527 51.614 52.037 0.173 0.000 0.743 137 A CB 1.601 20.671 19.000 0.117 0.000 1.323 137 A HN 0.854 nan 8.150 nan 0.000 0.415 138 Q N 1.179 121.020 119.800 0.069 0.000 2.333 138 Q HA 0.483 4.822 4.340 -0.000 0.000 0.268 138 Q C -2.662 173.305 176.000 -0.055 0.000 1.007 138 Q CA -2.091 53.685 55.803 -0.044 0.000 0.810 138 Q CB 2.211 30.665 28.738 -0.473 0.000 1.264 138 Q HN 0.533 nan 8.270 nan 0.000 0.452 139 P HA 0.473 nan 4.420 nan 0.000 0.276 139 P C -0.450 176.878 177.300 0.047 0.000 1.252 139 P CA 0.078 63.216 63.100 0.064 0.000 0.802 139 P CB 1.303 33.020 31.700 0.030 0.000 1.035 140 G N -1.259 107.506 108.800 -0.059 0.000 2.340 140 G HA2 0.460 4.420 3.960 -0.000 0.000 0.299 140 G HA3 0.460 4.420 3.960 -0.000 0.000 0.299 140 G C -0.549 173.991 174.900 -0.600 0.000 1.291 140 G CA -0.104 44.872 45.100 -0.206 0.000 0.841 140 G HN 0.537 nan 8.290 nan 0.000 0.500 141 G N -1.424 107.035 108.800 -0.569 0.000 3.735 141 G HA2 0.409 4.369 3.960 -0.000 0.000 0.283 141 G HA3 0.409 4.369 3.960 -0.000 0.000 0.283 141 G C -0.282 174.208 174.900 -0.683 0.000 1.007 141 G CA 0.132 44.822 45.100 -0.683 0.000 0.821 141 G HN 0.336 nan 8.290 nan 0.000 0.505 142 Y N 0.192 120.387 120.300 -0.176 0.000 2.734 142 Y HA 0.334 4.884 4.550 -0.000 0.000 0.278 142 Y C 1.243 177.246 175.900 0.170 0.000 1.108 142 Y CA -1.496 56.615 58.100 0.018 0.000 1.211 142 Y CB 0.031 38.537 38.460 0.077 0.000 1.182 142 Y HN 0.158 nan 8.280 nan 0.000 0.547 143 Y N -0.650 119.746 120.300 0.159 0.000 2.242 143 Y HA -0.156 4.394 4.550 -0.001 0.000 0.291 143 Y C 1.287 177.243 175.900 0.095 0.000 1.137 143 Y CA 0.053 58.242 58.100 0.148 0.000 1.181 143 Y CB -0.736 37.819 38.460 0.159 0.000 0.989 143 Y HN 0.143 nan 8.280 nan 0.000 0.527 144 N N 0.487 119.328 118.700 0.234 0.000 2.374 144 N HA 0.179 4.919 4.740 -0.000 0.000 0.269 144 N C 1.056 176.630 175.510 0.108 0.000 1.310 144 N CA 1.490 54.622 53.050 0.137 0.000 0.877 144 N CB 0.213 38.762 38.487 0.104 0.000 1.096 144 N HN 0.551 nan 8.380 nan 0.000 0.484 145 G N 1.614 110.439 108.800 0.041 0.000 2.195 145 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.224 145 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.224 145 G C 0.931 175.737 174.900 -0.157 0.000 0.990 145 G CA 0.583 45.684 45.100 0.001 0.000 0.639 145 G HN 0.720 nan 8.290 nan 0.000 0.514 146 T N -1.423 112.997 114.554 -0.223 0.000 3.035 146 T HA 0.156 4.506 4.350 -0.000 0.000 0.268 146 T C 2.007 176.463 174.700 -0.407 0.000 1.109 146 T CA 1.259 63.009 62.100 -0.583 0.000 1.119 146 T CB -0.143 68.616 68.868 -0.182 0.000 0.900 146 T HN 0.426 nan 8.240 nan 0.000 0.503 147 R N 1.156 121.490 120.500 -0.277 0.000 2.193 147 R HA 0.169 4.509 4.340 -0.000 0.000 0.213 147 R C 1.605 177.808 176.300 -0.163 0.000 1.055 147 R CA 0.418 56.280 56.100 -0.397 0.000 0.995 147 R CB -0.473 29.579 30.300 -0.413 0.000 0.893 147 R HN 0.520 nan 8.270 nan 0.000 0.459 148 G N 0.500 109.265 108.800 -0.058 0.000 2.614 148 G HA2 -0.076 3.884 3.960 -0.000 0.000 0.239 148 G HA3 -0.076 3.884 3.960 -0.000 0.000 0.239 148 G C -0.078 174.920 174.900 0.164 0.000 1.240 148 G CA -0.387 44.740 45.100 0.046 0.000 0.842 148 G HN 0.036 nan 8.290 nan 0.000 0.584 149 D N -0.099 120.347 120.400 0.076 0.000 2.259 149 D HA 0.066 4.705 4.640 -0.000 0.000 0.216 149 D C 1.059 177.353 176.300 -0.011 0.000 0.961 149 D CA 0.824 54.858 54.000 0.056 0.000 0.878 149 D CB 0.406 41.197 40.800 -0.014 0.000 1.009 149 D HN 0.338 nan 8.370 nan 0.000 0.490 150 R N 0.395 120.808 120.500 -0.144 0.000 2.686 150 R HA 0.498 4.838 4.340 -0.000 0.000 0.286 150 R C -0.704 175.550 176.300 -0.077 0.000 0.969 150 R CA -0.703 55.200 56.100 -0.329 0.000 0.898 150 R CB 1.877 31.517 30.300 -1.101 0.000 1.183 150 R HN 0.060 nan 8.270 nan 0.000 0.456 151 N N -0.673 118.095 118.700 0.114 0.000 3.308 151 N HA 0.156 4.895 4.740 -0.000 0.000 0.276 151 N C -0.697 174.974 175.510 0.268 0.000 1.533 151 N CA -1.035 52.115 53.050 0.165 0.000 0.878 151 N CB 0.788 39.377 38.487 0.170 0.000 1.566 151 N HN 0.283 nan 8.380 nan 0.000 0.546 152 K N -0.502 120.013 120.400 0.191 0.000 2.487 152 K HA 0.333 4.653 4.320 -0.000 0.000 0.192 152 K C 0.642 177.343 176.600 0.168 0.000 1.027 152 K CA 0.499 56.885 56.287 0.166 0.000 1.054 152 K CB -0.225 32.337 32.500 0.104 0.000 0.824 152 K HN 0.400 nan 8.250 nan 0.000 0.510 153 L N -0.359 120.985 121.223 0.202 0.000 2.470 153 L HA 0.146 4.485 4.340 -0.000 0.000 0.219 153 L C 0.824 177.995 176.870 0.501 0.000 1.071 153 L CA -0.343 54.648 54.840 0.252 0.000 0.850 153 L CB 0.149 42.294 42.059 0.143 0.000 1.040 153 L HN -0.019 nan 8.230 nan 0.000 0.475 154 R N 0.305 121.014 120.500 0.348 0.000 2.566 154 R HA -0.014 4.326 4.340 -0.000 0.000 0.273 154 R C -1.018 175.472 176.300 0.317 0.000 0.981 154 R CA 0.842 57.103 56.100 0.269 0.000 1.091 154 R CB 0.016 30.416 30.300 0.166 0.000 0.924 154 R HN 0.085 nan 8.270 nan 0.000 0.411 155 H N 1.504 120.651 119.070 0.129 0.000 2.996 155 H HA 0.291 4.846 4.556 -0.000 0.000 0.368 155 H C -1.406 173.928 175.328 0.010 0.000 1.185 155 H CA -0.776 55.340 56.048 0.115 0.000 1.160 155 H CB 1.229 31.127 29.762 0.226 0.000 1.820 155 H HN 0.387 nan 8.280 nan 0.000 0.547 156 L N 4.146 125.436 121.223 0.112 0.000 2.313 156 L HA 0.401 4.741 4.340 -0.000 0.000 0.282 156 L C -0.820 176.101 176.870 0.085 0.000 1.092 156 L CA -0.162 54.735 54.840 0.095 0.000 0.831 156 L CB -0.580 41.544 42.059 0.107 0.000 1.159 156 L HN 0.574 nan 8.230 nan 0.000 0.442 157 I N 2.293 122.838 120.570 -0.042 0.000 3.067 157 I HA 0.969 5.139 4.170 -0.000 0.000 0.312 157 I C -0.381 175.673 176.117 -0.104 0.000 1.073 157 I CA -0.426 60.752 61.300 -0.204 0.000 1.016 157 I CB 2.182 39.793 38.000 -0.648 0.000 1.227 157 I HN 0.612 nan 8.210 nan 0.000 0.456 158 S N 1.930 117.495 115.700 -0.225 0.000 2.570 158 S HA 0.919 5.389 4.470 -0.000 0.000 0.270 158 S C -0.800 173.569 174.600 -0.385 0.000 1.149 158 S CA -0.210 57.730 58.200 -0.433 0.000 0.837 158 S CB 1.327 64.090 63.200 -0.728 0.000 1.124 158 S HN 1.811 nan 8.310 nan 0.000 0.465 159 V N -1.113 118.556 119.914 -0.408 0.000 3.102 159 V HA 0.699 4.819 4.120 -0.000 0.000 0.312 159 V C -0.283 175.650 176.094 -0.268 0.000 1.135 159 V CA -1.348 60.786 62.300 -0.278 0.000 1.022 159 V CB 1.495 33.204 31.823 -0.190 0.000 1.056 159 V HN 1.221 nan 8.190 nan 0.000 0.436 160 K N 1.609 121.899 120.400 -0.182 0.000 2.447 160 K HA 0.259 4.578 4.320 -0.000 0.000 0.281 160 K C -0.316 176.228 176.600 -0.092 0.000 1.031 160 K CA -0.488 55.719 56.287 -0.133 0.000 1.019 160 K CB 0.633 33.083 32.500 -0.083 0.000 0.918 160 K HN 0.755 nan 8.250 nan 0.000 0.476 161 L N 5.066 126.239 121.223 -0.083 0.000 2.559 161 L HA 0.100 4.440 4.340 -0.000 0.000 0.274 161 L C 1.014 177.862 176.870 -0.037 0.000 1.205 161 L CA 2.158 56.961 54.840 -0.061 0.000 0.907 161 L CB 0.340 42.353 42.059 -0.076 0.000 1.153 161 L HN 0.998 nan 8.230 nan 0.000 0.490 162 G N 2.937 111.721 108.800 -0.026 0.000 2.316 162 G HA2 -0.167 3.792 3.960 -0.000 0.000 0.203 162 G HA3 -0.167 3.792 3.960 -0.000 0.000 0.203 162 G C 0.144 175.040 174.900 -0.007 0.000 0.999 162 G CA -0.231 44.861 45.100 -0.013 0.000 0.649 162 G HN 0.543 nan 8.290 nan 0.000 0.489 163 K N 1.211 121.602 120.400 -0.016 0.000 2.110 163 K HA 0.582 4.902 4.320 -0.000 0.000 0.263 163 K C 0.393 176.989 176.600 -0.007 0.000 0.975 163 K CA -0.830 55.441 56.287 -0.028 0.000 0.895 163 K CB 1.651 34.117 32.500 -0.057 0.000 1.060 163 K HN 0.177 nan 8.250 nan 0.000 0.448 164 I N 4.544 125.104 120.570 -0.018 0.000 2.452 164 I HA 0.061 4.231 4.170 -0.000 0.000 0.287 164 I C -1.883 174.200 176.117 -0.056 0.000 1.079 164 I CA -2.520 58.778 61.300 -0.003 0.000 1.387 164 I CB 0.099 38.095 38.000 -0.007 0.000 1.404 164 I HN 0.148 nan 8.210 nan 0.000 0.522 165 P HA 0.120 nan 4.420 nan 0.000 0.268 165 P C -0.042 177.182 177.300 -0.127 0.000 1.541 165 P CA -0.081 62.935 63.100 -0.139 0.000 1.093 165 P CB -0.132 31.442 31.700 -0.209 0.000 1.551 166 T N -1.296 113.195 114.554 -0.104 0.000 2.893 166 T HA 0.283 4.633 4.350 -0.000 0.000 0.279 166 T C 1.431 176.098 174.700 -0.055 0.000 0.991 166 T CA -0.677 61.375 62.100 -0.080 0.000 0.950 166 T CB 0.225 69.048 68.868 -0.074 0.000 1.223 166 T HN -0.068 nan 8.240 nan 0.000 0.585 167 V N 1.102 121.006 119.914 -0.016 0.000 2.255 167 V HA -0.147 3.973 4.120 -0.000 0.000 0.247 167 V C 2.779 178.889 176.094 0.026 0.000 1.051 167 V CA 2.137 64.457 62.300 0.033 0.000 1.018 167 V CB -0.990 30.851 31.823 0.030 0.000 0.641 167 V HN 0.900 nan 8.190 nan 0.000 0.445 168 E N -0.127 120.064 120.200 -0.015 0.000 2.112 168 E HA -0.147 4.202 4.350 -0.000 0.000 0.190 168 E C 2.078 178.654 176.600 -0.041 0.000 0.979 168 E CA 1.002 57.386 56.400 -0.027 0.000 0.814 168 E CB -0.198 29.479 29.700 -0.039 0.000 0.762 168 E HN 0.510 nan 8.360 nan 0.000 0.460 169 N N 0.656 119.320 118.700 -0.060 0.000 2.244 169 N HA -0.035 4.705 4.740 -0.000 0.000 0.183 169 N C 0.434 175.884 175.510 -0.101 0.000 1.016 169 N CA 0.470 53.472 53.050 -0.080 0.000 0.866 169 N CB 0.004 38.437 38.487 -0.091 0.000 0.980 169 N HN -0.072 nan 8.380 nan 0.000 0.430 170 S N 0.281 115.916 115.700 -0.110 0.000 2.600 170 S HA 0.284 4.754 4.470 -0.000 0.000 0.265 170 S C 0.303 174.828 174.600 -0.125 0.000 1.325 170 S CA -0.447 57.647 58.200 -0.176 0.000 1.002 170 S CB 1.353 64.386 63.200 -0.279 0.000 0.921 170 S HN 0.179 nan 8.310 nan 0.000 0.554 171 I N 0.998 121.430 120.570 -0.231 0.000 2.509 171 I HA 0.458 4.628 4.170 -0.000 0.000 0.293 171 I C -1.571 174.335 176.117 -0.351 0.000 1.020 171 I CA -0.976 60.191 61.300 -0.222 0.000 1.088 171 I CB 0.886 38.677 38.000 -0.348 0.000 1.267 171 I HN 0.495 nan 8.210 nan 0.000 0.430 172 F N 6.716 126.459 119.950 -0.345 0.000 2.390 172 F HA 0.327 4.854 4.527 -0.000 0.000 0.361 172 F C 1.357 177.027 175.800 -0.217 0.000 1.124 172 F CA -0.344 57.521 58.000 -0.226 0.000 1.149 172 F CB 0.573 39.467 39.000 -0.177 0.000 1.160 172 F HN 0.554 nan 8.300 nan 0.000 0.501 173 H N 3.797 122.890 119.070 0.038 0.000 2.329 173 H HA 0.156 4.712 4.556 -0.000 0.000 0.306 173 H C 0.515 175.898 175.328 0.093 0.000 1.062 173 H CA 1.278 57.271 56.048 -0.091 0.000 1.364 173 H CB 0.446 30.021 29.762 -0.312 0.000 1.409 173 H HN 0.552 nan 8.280 nan 0.000 0.519 174 M N -1.464 118.313 119.600 0.295 0.000 2.694 174 M HA 0.577 5.057 4.480 -0.000 0.000 0.276 174 M C -1.556 174.679 176.300 -0.109 0.000 1.167 174 M CA -0.957 54.477 55.300 0.223 0.000 0.849 174 M CB 2.278 35.033 32.600 0.258 0.000 1.705 174 M HN -0.074 nan 8.290 nan 0.000 0.504 175 A N 1.700 124.245 122.820 -0.458 0.000 2.540 175 A HA 0.687 5.007 4.320 -0.000 0.000 0.239 175 A C 0.096 177.438 177.584 -0.403 0.000 1.061 175 A CA 0.564 52.082 52.037 -0.865 0.000 0.758 175 A CB -0.553 18.150 19.000 -0.494 0.000 0.991 175 A HN 1.908 nan 8.150 nan 0.000 0.502 176 A N 2.446 125.070 122.820 -0.327 0.000 2.583 176 A HA 0.556 4.875 4.320 -0.000 0.000 0.298 176 A C -0.247 177.267 177.584 -0.117 0.000 1.055 176 A CA -0.197 51.668 52.037 -0.286 0.000 0.714 176 A CB 0.359 19.257 19.000 -0.170 0.000 1.277 176 A HN 1.579 nan 8.150 nan 0.000 0.406 177 W N 1.300 122.597 121.300 -0.005 0.000 2.991 177 W HA 0.571 5.231 4.660 0.000 0.000 0.391 177 W C -0.033 176.505 176.519 0.032 0.000 1.054 177 W CA 0.227 57.575 57.345 0.006 0.000 1.856 177 W CB 0.242 29.706 29.460 0.008 0.000 1.132 177 W HN 0.899 nan 8.180 nan 0.000 0.601 178 S N 0.455 116.262 115.700 0.180 0.000 2.543 178 S HA 0.702 5.172 4.470 -0.000 0.000 0.273 178 S C -0.624 173.997 174.600 0.035 0.000 1.152 178 S CA -0.007 58.302 58.200 0.182 0.000 0.910 178 S CB 1.339 64.692 63.200 0.255 0.000 1.105 178 S HN 0.315 nan 8.310 nan 0.000 0.465 179 G N 1.180 110.018 108.800 0.064 0.000 2.725 179 G HA2 0.812 4.771 3.960 -0.000 0.000 0.288 179 G HA3 0.812 4.771 3.960 -0.000 0.000 0.288 179 G C -1.141 173.711 174.900 -0.081 0.000 1.399 179 G CA -0.352 44.768 45.100 0.034 0.000 0.859 179 G HN 1.029 nan 8.290 nan 0.000 0.479 180 S N -2.076 113.566 115.700 -0.097 0.000 2.636 180 S HA 0.900 5.370 4.470 -0.000 0.000 0.268 180 S C -1.261 173.262 174.600 -0.128 0.000 1.159 180 S CA 0.420 58.445 58.200 -0.292 0.000 0.815 180 S CB 1.373 64.404 63.200 -0.283 0.000 1.130 180 S HN 2.367 nan 8.310 nan 0.000 0.471 181 A N 0.291 123.020 122.820 -0.151 0.000 2.597 181 A HA 0.814 5.134 4.320 -0.000 0.000 0.292 181 A C -0.969 176.638 177.584 0.038 0.000 1.057 181 A CA -0.144 51.782 52.037 -0.184 0.000 0.674 181 A CB 0.411 18.949 19.000 -0.769 0.000 1.278 181 A HN 2.228 nan 8.150 nan 0.000 0.416 182 c N -0.743 117.931 118.600 0.123 0.000 3.303 182 c HA 0.808 5.377 4.570 -0.000 0.000 0.340 182 c C -0.858 173.257 174.090 0.042 0.000 1.274 182 c CA -0.775 55.663 56.329 0.181 0.000 1.234 182 c CB 0.488 43.056 42.510 0.098 0.000 1.532 182 c HN 1.361 nan 8.230 nan 0.000 0.483 183 H N 0.698 119.598 119.070 -0.284 0.000 2.466 183 H HA 0.544 5.099 4.556 -0.000 0.000 0.338 183 H C 0.559 175.744 175.328 -0.238 0.000 1.091 183 H CA 0.220 55.915 56.048 -0.588 0.000 1.207 183 H CB 1.437 30.531 29.762 -1.112 0.000 1.466 183 H HN 0.832 nan 8.280 nan 0.000 0.493 184 D N 2.343 122.567 120.400 -0.293 0.000 2.339 184 D HA 0.147 4.786 4.640 -0.000 0.000 0.217 184 D C 1.517 177.901 176.300 0.141 0.000 1.050 184 D CA 0.654 54.643 54.000 -0.018 0.000 0.856 184 D CB 0.515 41.356 40.800 0.068 0.000 0.922 184 D HN 0.810 nan 8.370 nan 0.000 0.518 185 G N 0.338 109.195 108.800 0.096 0.000 2.307 185 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.210 185 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.210 185 G C 1.183 176.119 174.900 0.061 0.000 1.005 185 G CA 0.180 45.388 45.100 0.180 0.000 0.634 185 G HN 0.375 nan 8.290 nan 0.000 0.496 186 K N -0.202 120.131 120.400 -0.111 0.000 2.329 186 K HA 0.423 4.742 4.320 -0.000 0.000 0.198 186 K C 0.516 176.938 176.600 -0.297 0.000 1.085 186 K CA 0.876 57.064 56.287 -0.166 0.000 0.961 186 K CB 0.864 33.244 32.500 -0.200 0.000 0.971 186 K HN 0.281 nan 8.250 nan 0.000 0.502 187 E N -0.616 119.201 120.200 -0.637 0.000 2.407 187 E HA 0.180 4.530 4.350 -0.000 0.000 0.279 187 E C -1.943 174.097 176.600 -0.934 0.000 1.012 187 E CA -0.678 55.293 56.400 -0.714 0.000 0.800 187 E CB 0.610 29.868 29.700 -0.736 0.000 1.276 187 E HN 0.002 nan 8.360 nan 0.000 0.452 188 W N 1.758 122.763 121.300 -0.492 0.000 2.266 188 W HA 0.390 5.050 4.660 -0.000 0.000 0.317 188 W C 0.065 176.270 176.519 -0.524 0.000 1.310 188 W CA -0.019 57.065 57.345 -0.436 0.000 1.207 188 W CB 1.329 30.545 29.460 -0.407 0.000 1.199 188 W HN 0.190 nan 8.180 nan 0.000 0.544 189 T N 3.807 118.270 114.554 -0.151 0.000 2.794 189 T HA 0.391 4.741 4.350 -0.000 0.000 0.280 189 T C -1.184 173.342 174.700 -0.291 0.000 0.987 189 T CA -0.481 61.586 62.100 -0.055 0.000 0.993 189 T CB 0.410 69.329 68.868 0.085 0.000 0.939 189 T HN 0.071 nan 8.240 nan 0.000 0.449 190 Y N 1.989 122.324 120.300 0.058 0.000 2.393 190 Y HA 0.681 5.230 4.550 -0.000 0.000 0.341 190 Y C -0.071 175.804 175.900 -0.041 0.000 0.988 190 Y CA -1.211 56.851 58.100 -0.063 0.000 1.078 190 Y CB 1.179 39.564 38.460 -0.124 0.000 1.203 190 Y HN 0.465 nan 8.280 nan 0.000 0.453 191 I N 2.208 122.817 120.570 0.065 0.000 2.498 191 I HA 0.752 4.922 4.170 -0.000 0.000 0.290 191 I C -0.079 176.036 176.117 -0.004 0.000 1.032 191 I CA -0.414 60.896 61.300 0.016 0.000 1.073 191 I CB 2.286 40.262 38.000 -0.040 0.000 1.251 191 I HN 0.789 nan 8.210 nan 0.000 0.426 192 G N 5.063 113.847 108.800 -0.026 0.000 2.740 192 G HA2 0.615 4.575 3.960 -0.000 0.000 0.296 192 G HA3 0.615 4.575 3.960 -0.000 0.000 0.296 192 G C -1.636 173.149 174.900 -0.192 0.000 1.439 192 G CA -0.422 44.625 45.100 -0.088 0.000 1.066 192 G HN 0.297 nan 8.290 nan 0.000 0.527 193 V N 3.262 122.977 119.914 -0.333 0.000 2.398 193 V HA 0.624 4.743 4.120 -0.000 0.000 0.286 193 V C -0.453 174.994 176.094 -1.079 0.000 1.026 193 V CA -0.566 61.404 62.300 -0.550 0.000 0.868 193 V CB 1.269 32.785 31.823 -0.512 0.000 0.982 193 V HN 0.975 nan 8.190 nan 0.000 0.443 194 D N 2.858 122.715 120.400 -0.905 0.000 2.904 194 D HA 0.790 5.430 4.640 -0.000 0.000 0.290 194 D C 0.155 176.259 176.300 -0.328 0.000 1.180 194 D CA 0.036 53.412 54.000 -1.040 0.000 1.065 194 D CB 1.526 41.977 40.800 -0.583 0.000 1.386 194 D HN 1.162 nan 8.370 nan 0.000 0.599 195 G N -0.668 108.161 108.800 0.047 0.000 2.655 195 G HA2 0.103 4.062 3.960 -0.000 0.000 0.680 195 G HA3 0.103 4.062 3.960 -0.000 0.000 0.680 195 G C -2.918 172.187 174.900 0.342 0.000 1.302 195 G CA -0.434 44.767 45.100 0.168 0.000 0.872 195 G HN 0.679 nan 8.290 nan 0.000 0.540 196 P HA 0.419 nan 4.420 nan 0.000 0.276 196 P C 0.630 178.024 177.300 0.157 0.000 1.252 196 P CA -0.221 62.979 63.100 0.166 0.000 0.802 196 P CB 1.010 32.769 31.700 0.098 0.000 1.035 197 E N 0.934 121.175 120.200 0.069 0.000 2.086 197 E HA -0.226 4.124 4.350 -0.000 0.000 0.200 197 E C 1.461 178.085 176.600 0.041 0.000 1.012 197 E CA 2.185 58.596 56.400 0.017 0.000 0.812 197 E CB -0.946 28.737 29.700 -0.028 0.000 0.743 197 E HN 0.699 nan 8.360 nan 0.000 0.453 198 N N -1.200 117.524 118.700 0.040 0.000 2.322 198 N HA -0.019 4.720 4.740 -0.000 0.000 0.194 198 N C 0.277 175.813 175.510 0.044 0.000 1.126 198 N CA 0.162 53.230 53.050 0.030 0.000 0.845 198 N CB 0.328 38.826 38.487 0.019 0.000 0.976 198 N HN -0.103 nan 8.380 nan 0.000 0.475 199 N N 0.320 119.064 118.700 0.073 0.000 2.600 199 N HA 0.164 4.904 4.740 -0.000 0.000 0.246 199 N C -1.081 174.497 175.510 0.114 0.000 1.454 199 N CA -0.186 52.915 53.050 0.084 0.000 1.120 199 N CB 0.492 39.022 38.487 0.072 0.000 1.478 199 N HN 0.356 nan 8.380 nan 0.000 0.541 200 A N 0.396 123.306 122.820 0.151 0.000 2.455 200 A HA 0.497 4.817 4.320 -0.000 0.000 0.244 200 A C -0.200 177.419 177.584 0.057 0.000 1.099 200 A CA 0.167 52.307 52.037 0.171 0.000 0.786 200 A CB 0.318 19.529 19.000 0.352 0.000 1.051 200 A HN 0.445 nan 8.150 nan 0.000 0.508 201 L N 0.213 121.408 121.223 -0.047 0.000 2.470 201 L HA 0.583 4.923 4.340 -0.000 0.000 0.268 201 L C -0.964 175.813 176.870 -0.154 0.000 0.964 201 L CA -0.305 54.469 54.840 -0.110 0.000 0.839 201 L CB 1.765 43.749 42.059 -0.124 0.000 1.276 201 L HN 0.746 nan 8.230 nan 0.000 0.403 202 L N 4.943 126.107 121.223 -0.098 0.000 2.312 202 L HA 0.556 4.896 4.340 -0.000 0.000 0.281 202 L C -0.862 175.970 176.870 -0.063 0.000 1.070 202 L CA -0.156 54.638 54.840 -0.077 0.000 0.805 202 L CB 0.527 42.587 42.059 0.003 0.000 1.174 202 L HN 0.637 nan 8.230 nan 0.000 0.434 203 K N 6.588 126.957 120.400 -0.053 0.000 2.324 203 K HA 0.569 4.889 4.320 -0.000 0.000 0.253 203 K C -1.316 175.319 176.600 0.058 0.000 0.932 203 K CA -0.612 55.679 56.287 0.007 0.000 0.799 203 K CB 2.480 34.986 32.500 0.009 0.000 1.154 203 K HN 0.520 nan 8.250 nan 0.000 0.425 204 I N 2.168 122.795 120.570 0.095 0.000 2.474 204 I HA 0.353 4.523 4.170 -0.000 0.000 0.294 204 I C -0.526 175.684 176.117 0.155 0.000 1.005 204 I CA -0.829 60.533 61.300 0.104 0.000 1.113 204 I CB 1.906 39.940 38.000 0.058 0.000 1.289 204 I HN 0.444 nan 8.210 nan 0.000 0.436 205 K N 5.334 125.830 120.400 0.159 0.000 2.397 205 K HA 0.385 4.705 4.320 -0.000 0.000 0.253 205 K C -1.931 174.825 176.600 0.260 0.000 0.932 205 K CA -0.611 55.738 56.287 0.103 0.000 0.795 205 K CB 1.793 34.260 32.500 -0.055 0.000 1.159 205 K HN 0.481 nan 8.250 nan 0.000 0.424 206 Y N 4.413 124.748 120.300 0.057 0.000 2.402 206 Y HA 0.359 4.909 4.550 -0.000 0.000 0.332 206 Y C 0.642 176.612 175.900 0.117 0.000 0.960 206 Y CA 0.762 58.909 58.100 0.078 0.000 1.228 206 Y CB 1.102 39.583 38.460 0.036 0.000 1.120 206 Y HN 1.004 nan 8.280 nan 0.000 0.491 207 G N 4.749 113.519 108.800 -0.050 0.000 2.601 207 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.306 207 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.306 207 G C 0.850 175.823 174.900 0.122 0.000 1.172 207 G CA 0.838 45.972 45.100 0.057 0.000 0.966 207 G HN 0.502 nan 8.290 nan 0.000 0.542 208 E N 1.419 121.637 120.200 0.031 0.000 2.473 208 E HA 0.499 4.848 4.350 -0.000 0.000 0.204 208 E C 1.275 177.808 176.600 -0.113 0.000 0.994 208 E CA 0.758 57.139 56.400 -0.032 0.000 0.945 208 E CB 0.653 30.357 29.700 0.005 0.000 0.990 208 E HN 0.919 nan 8.360 nan 0.000 0.493 209 A N 0.941 123.731 122.820 -0.051 0.000 2.301 209 A HA 0.443 4.763 4.320 -0.000 0.000 0.298 209 A C -0.865 176.652 177.584 -0.111 0.000 1.185 209 A CA -0.423 51.601 52.037 -0.022 0.000 0.830 209 A CB -0.023 19.030 19.000 0.089 0.000 1.112 209 A HN -0.016 nan 8.150 nan 0.000 0.508 210 Y N 1.631 121.996 120.300 0.107 0.000 2.465 210 Y HA 0.251 4.801 4.550 -0.000 0.000 0.331 210 Y C 1.735 177.685 175.900 0.084 0.000 1.102 210 Y CA 0.942 59.098 58.100 0.093 0.000 1.358 210 Y CB 0.878 39.376 38.460 0.062 0.000 1.213 210 Y HN 0.786 nan 8.280 nan 0.000 0.525 211 T N -2.687 111.978 114.554 0.185 0.000 2.954 211 T HA 0.256 4.605 4.350 -0.000 0.000 0.252 211 T C -0.105 174.644 174.700 0.082 0.000 0.983 211 T CA 0.098 62.268 62.100 0.117 0.000 0.941 211 T CB 0.536 69.453 68.868 0.082 0.000 1.141 211 T HN 0.489 nan 8.240 nan 0.000 0.500 212 D N 0.424 120.876 120.400 0.086 0.000 2.710 212 D HA 0.504 5.144 4.640 -0.000 0.000 0.276 212 D C -1.467 174.862 176.300 0.049 0.000 1.267 212 D CA -0.010 54.025 54.000 0.058 0.000 0.772 212 D CB 1.995 42.816 40.800 0.036 0.000 1.299 212 D HN 0.342 nan 8.370 nan 0.000 0.421 213 T N -1.908 112.663 114.554 0.028 0.000 2.868 213 T HA 0.662 5.012 4.350 -0.000 0.000 0.306 213 T C -1.582 173.129 174.700 0.019 0.000 1.224 213 T CA -0.659 61.426 62.100 -0.025 0.000 1.012 213 T CB 1.481 70.261 68.868 -0.148 0.000 1.221 213 T HN 0.324 nan 8.240 nan 0.000 0.499 214 Y N 0.699 120.903 120.300 -0.161 0.000 2.462 214 Y HA 0.551 5.101 4.550 -0.000 0.000 0.346 214 Y C -0.236 175.559 175.900 -0.174 0.000 0.976 214 Y CA -0.814 57.230 58.100 -0.093 0.000 1.044 214 Y CB 1.726 40.181 38.460 -0.009 0.000 1.230 214 Y HN 0.807 nan 8.280 nan 0.000 0.455 215 H N 2.017 120.919 119.070 -0.279 0.000 2.502 215 H HA 0.212 4.768 4.556 -0.000 0.000 0.338 215 H C -0.309 175.012 175.328 -0.010 0.000 1.155 215 H CA -0.496 55.479 56.048 -0.121 0.000 1.237 215 H CB 2.106 31.779 29.762 -0.149 0.000 1.534 215 H HN 0.601 nan 8.280 nan 0.000 0.523 216 S N 1.626 117.416 115.700 0.150 0.000 2.546 216 S HA -0.069 4.401 4.470 -0.000 0.000 0.290 216 S C 0.521 175.182 174.600 0.101 0.000 1.290 216 S CA -0.070 58.175 58.200 0.075 0.000 1.069 216 S CB -0.155 63.070 63.200 0.042 0.000 0.846 216 S HN 0.645 nan 8.310 nan 0.000 0.495 217 Y N 2.376 122.739 120.300 0.104 0.000 2.500 217 Y HA 0.694 5.243 4.550 -0.000 0.000 0.246 217 Y C 0.973 176.913 175.900 0.066 0.000 1.146 217 Y CA -0.043 58.106 58.100 0.082 0.000 1.230 217 Y CB -0.167 38.373 38.460 0.134 0.000 1.214 217 Y HN 0.596 nan 8.280 nan 0.000 0.526 218 A N 0.280 122.979 122.820 -0.200 0.000 2.628 218 A HA 0.268 4.588 4.320 -0.000 0.000 0.267 218 A C 0.346 177.887 177.584 -0.072 0.000 1.159 218 A CA -0.139 51.846 52.037 -0.086 0.000 0.972 218 A CB -0.685 18.236 19.000 -0.132 0.000 1.211 218 A HN 0.428 nan 8.150 nan 0.000 0.576 219 N N 0.585 119.244 118.700 -0.067 0.000 2.716 219 N HA -0.185 4.555 4.740 -0.000 0.000 0.250 219 N C -0.519 174.975 175.510 -0.027 0.000 1.033 219 N CA 1.096 54.131 53.050 -0.025 0.000 0.727 219 N CB -0.960 37.526 38.487 -0.002 0.000 0.950 219 N HN 0.446 nan 8.380 nan 0.000 0.541 220 N N 0.734 119.403 118.700 -0.052 0.000 2.732 220 N HA 0.271 5.011 4.740 -0.000 0.000 0.247 220 N C -0.832 174.658 175.510 -0.033 0.000 1.305 220 N CA -0.476 52.551 53.050 -0.037 0.000 0.762 220 N CB 0.191 38.653 38.487 -0.040 0.000 1.361 220 N HN 0.278 nan 8.380 nan 0.000 0.545 221 I N 0.862 121.437 120.570 0.008 0.000 7.316 221 I HA -0.332 3.838 4.170 -0.000 0.000 0.126 221 I C 0.073 176.253 176.117 0.106 0.000 1.806 221 I CA 0.002 61.338 61.300 0.059 0.000 2.125 221 I CB -0.862 37.113 38.000 -0.042 0.000 3.572 221 I HN 0.376 nan 8.210 nan 0.000 0.196 222 L N 4.306 125.598 121.223 0.116 0.000 2.559 222 L HA 0.270 4.609 4.340 -0.000 0.000 0.282 222 L C 0.625 177.620 176.870 0.210 0.000 1.232 222 L CA 1.268 56.161 54.840 0.088 0.000 0.885 222 L CB 0.274 42.374 42.059 0.069 0.000 1.131 222 L HN 0.463 nan 8.230 nan 0.000 0.498 223 R N 2.018 122.595 120.500 0.128 0.000 2.643 223 R HA 0.568 4.908 4.340 -0.000 0.000 0.269 223 R C -0.959 175.378 176.300 0.061 0.000 1.037 223 R CA -0.339 55.856 56.100 0.159 0.000 0.894 223 R CB 1.948 32.322 30.300 0.124 0.000 1.238 223 R HN 0.787 nan 8.270 nan 0.000 0.459 224 T N -0.668 113.914 114.554 0.047 0.000 2.676 224 T HA 0.202 4.552 4.350 -0.000 0.000 0.269 224 T C 0.413 175.086 174.700 -0.045 0.000 0.952 224 T CA -0.341 61.740 62.100 -0.032 0.000 1.040 224 T CB 1.571 70.396 68.868 -0.071 0.000 1.352 224 T HN 0.591 nan 8.240 nan 0.000 0.554 225 Q N 0.060 119.793 119.800 -0.111 0.000 2.167 225 Q HA -0.015 4.324 4.340 -0.000 0.000 0.202 225 Q C -0.140 175.782 176.000 -0.129 0.000 0.970 225 Q CA 1.099 56.825 55.803 -0.129 0.000 0.855 225 Q CB 0.083 28.715 28.738 -0.177 0.000 0.911 225 Q HN 0.585 nan 8.270 nan 0.000 0.438 226 E N -0.111 119.987 120.200 -0.169 0.000 2.637 226 E HA -0.173 4.177 4.350 -0.000 0.000 0.265 226 E C -0.641 175.660 176.600 -0.498 0.000 1.073 226 E CA 1.199 57.507 56.400 -0.154 0.000 0.778 226 E CB -2.256 27.540 29.700 0.158 0.000 1.362 226 E HN 0.460 nan 8.360 nan 0.000 0.413 227 S N -2.853 112.282 115.700 -0.941 0.000 2.636 227 S HA 0.718 5.187 4.470 -0.000 0.000 0.266 227 S C -0.356 173.710 174.600 -0.890 0.000 1.147 227 S CA -0.635 56.920 58.200 -1.076 0.000 0.815 227 S CB 1.612 64.671 63.200 -0.235 0.000 1.119 227 S HN 0.743 nan 8.310 nan 0.000 0.470 228 A N 0.876 123.475 122.820 -0.370 0.000 2.566 228 A HA 0.453 4.773 4.320 -0.000 0.000 0.245 228 A C 1.095 178.652 177.584 -0.045 0.000 1.056 228 A CA 0.014 52.027 52.037 -0.039 0.000 0.757 228 A CB -1.639 17.501 19.000 0.234 0.000 0.979 228 A HN 1.718 nan 8.150 nan 0.000 0.508 229 c N 2.113 120.690 118.600 -0.038 0.000 2.711 229 c HA 0.530 5.099 4.570 -0.000 0.000 0.306 229 c C 0.348 174.478 174.090 0.065 0.000 1.479 229 c CA -1.245 55.085 56.329 0.002 0.000 2.271 229 c CB -0.152 42.350 42.510 -0.013 0.000 2.155 229 c HN 0.801 nan 8.230 nan 0.000 0.674 230 N N -0.497 118.249 118.700 0.076 0.000 2.500 230 N HA 0.380 5.119 4.740 -0.000 0.000 0.291 230 N C -1.698 173.975 175.510 0.271 0.000 1.092 230 N CA -0.146 52.983 53.050 0.130 0.000 0.890 230 N CB 1.754 40.130 38.487 -0.185 0.000 1.466 230 N HN 0.761 nan 8.380 nan 0.000 0.507 231 c N 2.612 121.407 118.600 0.324 0.000 2.382 231 c HA 0.661 5.231 4.570 -0.000 0.000 0.327 231 c C 0.526 174.707 174.090 0.152 0.000 1.250 231 c CA -0.796 55.650 56.329 0.195 0.000 1.707 231 c CB 0.140 42.661 42.510 0.019 0.000 2.272 231 c HN 0.664 nan 8.230 nan 0.000 0.506 232 I N 2.003 122.599 120.570 0.043 0.000 2.534 232 I HA 0.570 4.740 4.170 -0.000 0.000 0.288 232 I C 0.808 176.656 176.117 -0.447 0.000 1.077 232 I CA 0.413 61.553 61.300 -0.266 0.000 1.051 232 I CB 1.482 39.415 38.000 -0.111 0.000 1.234 232 I HN 0.947 nan 8.210 nan 0.000 0.425 233 G N 4.656 112.916 108.800 -0.900 0.000 2.258 233 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.274 233 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.274 233 G C 1.034 175.309 174.900 -1.041 0.000 1.021 233 G CA 0.553 45.203 45.100 -0.749 0.000 0.798 233 G HN 2.017 nan 8.290 nan 0.000 0.507 234 G N -1.617 106.518 108.800 -1.108 0.000 2.176 234 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.253 234 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.253 234 G C 0.124 174.505 174.900 -0.865 0.000 0.979 234 G CA 0.412 44.546 45.100 -1.610 0.000 0.641 234 G HN 1.029 nan 8.290 nan 0.000 0.530 235 N N 0.428 118.788 118.700 -0.566 0.000 2.422 235 N HA 0.482 5.222 4.740 -0.000 0.000 0.266 235 N C -0.211 175.088 175.510 -0.351 0.000 1.007 235 N CA 0.121 52.903 53.050 -0.447 0.000 0.941 235 N CB 1.313 39.582 38.487 -0.363 0.000 1.115 235 N HN 0.238 nan 8.380 nan 0.000 0.492 236 c N 2.818 121.186 118.600 -0.387 0.000 2.329 236 c HA 0.463 5.033 4.570 -0.000 0.000 0.329 236 c C -0.172 173.702 174.090 -0.361 0.000 1.275 236 c CA -0.805 55.389 56.329 -0.225 0.000 1.726 236 c CB -1.025 41.403 42.510 -0.138 0.000 2.291 236 c HN 0.562 nan 8.230 nan 0.000 0.514 237 Y N 2.475 122.748 120.300 -0.044 0.000 2.341 237 Y HA 0.679 5.229 4.550 -0.000 0.000 0.337 237 Y C -0.045 175.870 175.900 0.026 0.000 1.014 237 Y CA -0.718 57.373 58.100 -0.016 0.000 1.111 237 Y CB 1.142 39.570 38.460 -0.052 0.000 1.194 237 Y HN 0.537 nan 8.280 nan 0.000 0.462 238 L N 4.953 126.283 121.223 0.180 0.000 2.410 238 L HA 0.520 4.860 4.340 -0.000 0.000 0.270 238 L C -0.981 175.825 176.870 -0.107 0.000 0.983 238 L CA -0.816 54.045 54.840 0.035 0.000 0.822 238 L CB 1.679 43.692 42.059 -0.076 0.000 1.285 238 L HN 0.701 nan 8.230 nan 0.000 0.409 239 M N 6.336 125.736 119.600 -0.334 0.000 2.235 239 M HA 0.502 4.982 4.480 -0.000 0.000 0.351 239 M C -0.920 175.133 176.300 -0.413 0.000 1.178 239 M CA -0.285 54.530 55.300 -0.809 0.000 1.143 239 M CB 0.768 32.908 32.600 -0.767 0.000 1.530 239 M HN 0.730 nan 8.290 nan 0.000 0.461 240 I N 0.324 120.669 120.570 -0.375 0.000 3.074 240 I HA 0.765 4.935 4.170 -0.000 0.000 0.310 240 I C -0.904 175.180 176.117 -0.055 0.000 1.153 240 I CA -0.635 60.576 61.300 -0.149 0.000 0.993 240 I CB 2.556 40.511 38.000 -0.074 0.000 1.237 240 I HN 0.597 nan 8.210 nan 0.000 0.443 241 T N 0.693 115.260 114.554 0.023 0.000 2.843 241 T HA 0.496 4.846 4.350 -0.000 0.000 0.302 241 T C -2.138 172.541 174.700 -0.034 0.000 1.232 241 T CA -0.228 61.905 62.100 0.055 0.000 1.009 241 T CB 1.886 70.754 68.868 0.001 0.000 1.254 241 T HN 0.898 nan 8.240 nan 0.000 0.504 242 D N -0.519 119.800 120.400 -0.135 0.000 2.803 242 D HA 0.645 5.285 4.640 -0.000 0.000 0.218 242 D C -0.287 175.895 176.300 -0.197 0.000 1.245 242 D CA 0.923 54.747 54.000 -0.295 0.000 0.821 242 D CB 1.765 42.057 40.800 -0.846 0.000 1.626 242 D HN 1.076 nan 8.370 nan 0.000 0.487 243 G N 0.651 109.367 108.800 -0.141 0.000 2.346 243 G HA2 0.315 4.274 3.960 -0.000 0.000 0.294 243 G HA3 0.315 4.274 3.960 -0.000 0.000 0.294 243 G C -1.158 173.699 174.900 -0.071 0.000 1.294 243 G CA -0.185 44.857 45.100 -0.096 0.000 0.962 243 G HN 0.585 nan 8.290 nan 0.000 0.508 244 S N -0.220 115.452 115.700 -0.047 0.000 2.523 244 S HA 0.555 5.025 4.470 -0.000 0.000 0.275 244 S C 1.681 176.293 174.600 0.021 0.000 1.281 244 S CA 0.866 59.058 58.200 -0.014 0.000 1.050 244 S CB 1.039 64.240 63.200 0.002 0.000 0.937 244 S HN 2.104 nan 8.310 nan 0.000 0.492 245 A N 4.227 127.069 122.820 0.036 0.000 2.125 245 A HA 0.027 4.347 4.320 -0.000 0.000 0.219 245 A C 2.048 179.687 177.584 0.091 0.000 1.156 245 A CA 1.605 53.699 52.037 0.094 0.000 0.671 245 A CB -0.459 18.565 19.000 0.040 0.000 0.794 245 A HN 0.749 nan 8.150 nan 0.000 0.459 246 S N -2.014 113.702 115.700 0.028 0.000 2.523 246 S HA 0.404 4.874 4.470 -0.000 0.000 0.217 246 S C 1.020 175.572 174.600 -0.081 0.000 0.996 246 S CA 0.316 58.485 58.200 -0.050 0.000 0.921 246 S CB 0.510 63.684 63.200 -0.042 0.000 0.829 246 S HN 0.796 nan 8.310 nan 0.000 0.495 247 G N 1.012 109.823 108.800 0.017 0.000 3.310 247 G HA2 0.471 4.430 3.960 -0.000 0.000 0.174 247 G HA3 0.471 4.430 3.960 -0.000 0.000 0.174 247 G C -0.937 174.074 174.900 0.185 0.000 1.097 247 G CA -0.508 44.631 45.100 0.065 0.000 0.795 247 G HN 0.136 nan 8.290 nan 0.000 0.670 248 I N 1.750 122.412 120.570 0.153 0.000 2.441 248 I HA 0.447 4.617 4.170 -0.000 0.000 0.287 248 I C -0.284 175.786 176.117 -0.080 0.000 1.049 248 I CA -0.030 61.338 61.300 0.113 0.000 1.381 248 I CB 0.760 38.822 38.000 0.102 0.000 1.409 248 I HN 0.073 nan 8.210 nan 0.000 0.523 249 S N 5.320 120.860 115.700 -0.266 0.000 2.496 249 S HA 0.182 4.652 4.470 -0.000 0.000 0.221 249 S C -0.181 174.339 174.600 -0.134 0.000 1.260 249 S CA -0.686 57.342 58.200 -0.286 0.000 1.181 249 S CB 0.774 63.637 63.200 -0.562 0.000 1.136 249 S HN 0.600 nan 8.310 nan 0.000 0.467 250 E N 2.422 122.641 120.200 0.032 0.000 2.152 250 E HA 0.289 4.639 4.350 -0.000 0.000 0.285 250 E C 0.436 177.145 176.600 0.181 0.000 1.043 250 E CA -0.606 55.858 56.400 0.108 0.000 0.839 250 E CB 0.387 30.166 29.700 0.132 0.000 1.069 250 E HN 0.766 nan 8.360 nan 0.000 0.399 251 C N 3.985 123.358 119.300 0.122 0.000 2.595 251 C HA 0.616 5.075 4.460 -0.000 0.000 0.384 251 C C 0.077 175.116 174.990 0.082 0.000 1.289 251 C CA -0.656 58.419 59.018 0.094 0.000 2.372 251 C CB 0.181 27.914 27.740 -0.012 0.000 2.593 251 C HN 0.842 nan 8.230 nan 0.000 0.639 252 R N 0.646 121.133 120.500 -0.021 0.000 2.888 252 R HA 0.717 5.057 4.340 -0.000 0.000 0.264 252 R C -1.703 174.447 176.300 -0.249 0.000 1.045 252 R CA -0.484 55.580 56.100 -0.060 0.000 0.962 252 R CB 1.370 31.582 30.300 -0.148 0.000 1.210 252 R HN 0.696 nan 8.270 nan 0.000 0.479 253 F N 0.927 120.791 119.950 -0.144 0.000 2.520 253 F HA 0.467 4.994 4.527 -0.000 0.000 0.322 253 F C -0.283 175.389 175.800 -0.213 0.000 1.103 253 F CA -0.792 57.131 58.000 -0.129 0.000 0.926 253 F CB 1.628 40.598 39.000 -0.051 0.000 1.154 253 F HN 0.022 nan 8.300 nan 0.000 0.453 254 L N 3.228 124.404 121.223 -0.078 0.000 2.322 254 L HA 0.512 4.852 4.340 -0.000 0.000 0.279 254 L C -0.370 176.420 176.870 -0.134 0.000 1.036 254 L CA -0.913 53.819 54.840 -0.179 0.000 0.807 254 L CB 1.804 43.692 42.059 -0.286 0.000 1.226 254 L HN 0.524 nan 8.230 nan 0.000 0.433 255 K N 4.014 124.281 120.400 -0.222 0.000 2.339 255 K HA 0.630 4.950 4.320 -0.000 0.000 0.264 255 K C -1.320 175.068 176.600 -0.355 0.000 0.986 255 K CA -0.415 55.611 56.287 -0.434 0.000 0.866 255 K CB 1.069 33.316 32.500 -0.421 0.000 1.103 255 K HN 0.532 nan 8.250 nan 0.000 0.441 256 I N 4.112 124.450 120.570 -0.387 0.000 2.466 256 I HA 0.392 4.561 4.170 -0.000 0.000 0.289 256 I C -0.501 175.426 176.117 -0.317 0.000 1.026 256 I CA -0.862 60.271 61.300 -0.279 0.000 1.078 256 I CB 2.025 39.901 38.000 -0.207 0.000 1.249 256 I HN 0.523 nan 8.210 nan 0.000 0.429 257 R N 5.475 125.796 120.500 -0.298 0.000 2.439 257 R HA 0.339 4.679 4.340 -0.000 0.000 0.310 257 R C -0.430 175.637 176.300 -0.388 0.000 0.955 257 R CA -0.328 55.566 56.100 -0.344 0.000 0.853 257 R CB 0.945 31.062 30.300 -0.304 0.000 1.171 257 R HN 0.683 nan 8.270 nan 0.000 0.449 258 E N 2.769 122.633 120.200 -0.559 0.000 2.328 258 E HA -0.275 4.075 4.350 -0.000 0.000 0.233 258 E C 0.483 176.479 176.600 -1.006 0.000 1.219 258 E CA 0.913 56.666 56.400 -1.078 0.000 0.717 258 E CB -1.049 28.351 29.700 -0.500 0.000 1.210 258 E HN 1.158 nan 8.360 nan 0.000 0.381 259 G N -0.359 108.030 108.800 -0.686 0.000 2.175 259 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.244 259 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.244 259 G C 0.165 174.980 174.900 -0.141 0.000 0.982 259 G CA 0.345 45.284 45.100 -0.268 0.000 0.641 259 G HN 0.281 nan 8.290 nan 0.000 0.527 260 R N -0.547 119.846 120.500 -0.178 0.000 2.670 260 R HA 0.650 4.990 4.340 -0.000 0.000 0.289 260 R C -0.090 176.142 176.300 -0.113 0.000 0.965 260 R CA -0.982 55.055 56.100 -0.105 0.000 0.899 260 R CB 1.578 31.825 30.300 -0.088 0.000 1.173 260 R HN 0.196 nan 8.270 nan 0.000 0.456 261 I N 4.488 125.019 120.570 -0.065 0.000 2.416 261 I HA 0.087 4.257 4.170 -0.000 0.000 0.288 261 I C 1.430 177.506 176.117 -0.067 0.000 1.051 261 I CA 0.259 61.517 61.300 -0.072 0.000 1.375 261 I CB 0.798 38.794 38.000 -0.007 0.000 1.407 261 I HN 0.691 nan 8.210 nan 0.000 0.516 262 I N 2.417 122.923 120.570 -0.107 0.000 4.227 262 I HA 0.421 4.590 4.170 -0.000 0.000 0.334 262 I C 0.323 176.393 176.117 -0.080 0.000 1.341 262 I CA -0.113 61.134 61.300 -0.089 0.000 1.123 262 I CB 0.255 38.188 38.000 -0.113 0.000 1.097 262 I HN 0.428 nan 8.210 nan 0.000 0.399 263 K N 1.647 121.988 120.400 -0.100 0.000 2.557 263 K HA 0.420 4.740 4.320 -0.000 0.000 0.261 263 K C -1.433 175.082 176.600 -0.142 0.000 0.932 263 K CA -0.446 55.783 56.287 -0.096 0.000 0.829 263 K CB 2.422 34.871 32.500 -0.086 0.000 1.358 263 K HN 0.100 nan 8.250 nan 0.000 0.430 264 E N 3.210 123.294 120.200 -0.192 0.000 2.191 264 E HA 0.402 4.752 4.350 -0.000 0.000 0.278 264 E C -0.723 175.530 176.600 -0.577 0.000 0.972 264 E CA -0.588 55.581 56.400 -0.385 0.000 0.804 264 E CB 1.760 31.203 29.700 -0.429 0.000 1.110 264 E HN 0.335 nan 8.360 nan 0.000 0.394 265 I N 3.506 123.769 120.570 -0.511 0.000 2.418 265 I HA 0.283 4.453 4.170 -0.000 0.000 0.287 265 I C -1.053 174.842 176.117 -0.371 0.000 1.008 265 I CA -0.765 60.321 61.300 -0.356 0.000 1.104 265 I CB 0.790 38.750 38.000 -0.067 0.000 1.264 265 I HN 0.388 nan 8.210 nan 0.000 0.438 266 F N 6.569 126.551 119.950 0.054 0.000 2.361 266 F HA 0.489 5.016 4.527 -0.000 0.000 0.364 266 F C -2.058 173.781 175.800 0.064 0.000 1.117 266 F CA -2.595 55.430 58.000 0.043 0.000 1.071 266 F CB 0.248 39.254 39.000 0.009 0.000 1.188 266 F HN 0.211 nan 8.300 nan 0.000 0.464 267 P HA 0.276 nan 4.420 nan 0.000 0.274 267 P C -0.180 177.208 177.300 0.146 0.000 1.237 267 P CA -0.383 62.827 63.100 0.185 0.000 0.793 267 P CB 0.801 32.635 31.700 0.224 0.000 0.977 268 T N -2.131 112.486 114.554 0.105 0.000 2.940 268 T HA 0.731 5.081 4.350 -0.000 0.000 0.288 268 T C 0.468 175.185 174.700 0.029 0.000 1.045 268 T CA 0.013 62.151 62.100 0.063 0.000 1.018 268 T CB 1.510 70.408 68.868 0.051 0.000 1.151 268 T HN 0.758 nan 8.240 nan 0.000 0.529 269 G N 1.101 109.895 108.800 -0.011 0.000 2.578 269 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.232 269 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.232 269 G C -0.284 174.580 174.900 -0.060 0.000 1.176 269 G CA -0.326 44.733 45.100 -0.069 0.000 0.968 269 G HN 0.875 nan 8.290 nan 0.000 0.583 270 R N 1.722 122.170 120.500 -0.087 0.000 2.612 270 R HA 0.364 4.704 4.340 -0.000 0.000 0.273 270 R C 1.414 177.722 176.300 0.012 0.000 1.376 270 R CA 0.787 56.854 56.100 -0.055 0.000 1.171 270 R CB -0.160 30.086 30.300 -0.091 0.000 1.151 270 R HN 1.251 nan 8.270 nan 0.000 0.560 271 V N 1.011 120.942 119.914 0.029 0.000 3.528 271 V HA 0.137 4.257 4.120 -0.000 0.000 0.294 271 V C 2.014 178.157 176.094 0.083 0.000 1.404 271 V CA -0.042 62.299 62.300 0.069 0.000 1.065 271 V CB -0.000 31.866 31.823 0.072 0.000 0.904 271 V HN 0.460 nan 8.190 nan 0.000 0.435 272 K N 1.104 121.546 120.400 0.069 0.000 2.066 272 K HA -0.291 4.029 4.320 -0.000 0.000 0.221 272 K C 0.659 177.398 176.600 0.232 0.000 1.056 272 K CA 2.564 58.915 56.287 0.106 0.000 0.950 272 K CB -0.242 32.273 32.500 0.024 0.000 0.726 272 K HN 0.802 nan 8.250 nan 0.000 0.456 273 H N -1.290 117.880 119.070 0.167 0.000 3.224 273 H HA 0.229 4.785 4.556 -0.000 0.000 0.331 273 H C -1.843 173.549 175.328 0.106 0.000 1.002 273 H CA -0.610 55.534 56.048 0.161 0.000 1.473 273 H CB 1.664 31.555 29.762 0.215 0.000 1.830 273 H HN 0.001 nan 8.280 nan 0.000 0.485 274 T N 5.484 120.168 114.554 0.215 0.000 2.949 274 T HA 0.277 4.627 4.350 -0.000 0.000 0.300 274 T C -0.939 173.838 174.700 0.129 0.000 0.988 274 T CA -0.957 61.255 62.100 0.186 0.000 0.993 274 T CB 1.353 70.295 68.868 0.124 0.000 0.984 274 T HN 0.627 nan 8.240 nan 0.000 0.442 275 E N 1.450 121.736 120.200 0.143 0.000 2.392 275 E HA 0.496 4.846 4.350 -0.000 0.000 0.269 275 E C -0.870 175.743 176.600 0.022 0.000 0.924 275 E CA -1.289 55.154 56.400 0.071 0.000 0.784 275 E CB 1.575 31.338 29.700 0.105 0.000 1.292 275 E HN 0.611 nan 8.360 nan 0.000 0.447 276 E N -0.242 119.953 120.200 -0.008 0.000 2.228 276 E HA -0.197 4.153 4.350 -0.000 0.000 0.213 276 E C -0.765 175.814 176.600 -0.034 0.000 1.282 276 E CA 0.117 56.492 56.400 -0.042 0.000 0.707 276 E CB -1.677 27.966 29.700 -0.095 0.000 1.150 276 E HN 0.397 nan 8.360 nan 0.000 0.362 277 c N 1.143 119.728 118.600 -0.025 0.000 2.634 277 c HA 0.097 4.667 4.570 -0.000 0.000 0.418 277 c C 1.251 175.366 174.090 0.042 0.000 1.373 277 c CA -0.057 56.283 56.329 0.018 0.000 1.756 277 c CB -0.138 42.396 42.510 0.040 0.000 2.589 277 c HN 0.304 nan 8.230 nan 0.000 0.602 278 T N 3.775 118.389 114.554 0.099 0.000 2.753 278 T HA 0.360 4.710 4.350 -0.000 0.000 0.297 278 T C -0.139 174.691 174.700 0.218 0.000 0.981 278 T CA -0.244 61.954 62.100 0.164 0.000 0.956 278 T CB 0.094 69.103 68.868 0.234 0.000 0.936 278 T HN 0.781 nan 8.240 nan 0.000 0.463 279 c N 2.891 121.576 118.600 0.142 0.000 2.561 279 c HA 1.014 5.584 4.570 -0.000 0.000 0.319 279 c C 0.944 175.052 174.090 0.030 0.000 1.198 279 c CA -0.562 55.830 56.329 0.104 0.000 1.665 279 c CB 1.110 43.659 42.510 0.065 0.000 2.258 279 c HN 1.110 nan 8.230 nan 0.000 0.493 280 G N 0.463 109.270 108.800 0.012 0.000 2.649 280 G HA2 0.666 4.626 3.960 -0.000 0.000 0.290 280 G HA3 0.666 4.626 3.960 -0.000 0.000 0.290 280 G C -1.624 173.190 174.900 -0.143 0.000 1.426 280 G CA -0.497 44.599 45.100 -0.008 0.000 0.794 280 G HN 0.438 nan 8.290 nan 0.000 0.483 281 F N 0.884 120.789 119.950 -0.076 0.000 2.427 281 F HA 0.495 5.022 4.527 -0.000 0.000 0.352 281 F C 1.422 176.818 175.800 -0.675 0.000 1.100 281 F CA 0.304 58.152 58.000 -0.252 0.000 1.191 281 F CB 2.073 40.999 39.000 -0.123 0.000 1.128 281 F HN 0.552 nan 8.300 nan 0.000 0.533 282 A N 2.091 124.596 122.820 -0.524 0.000 2.095 282 A HA 0.332 4.651 4.320 -0.000 0.000 0.212 282 A C 0.603 178.107 177.584 -0.134 0.000 1.162 282 A CA 0.969 52.700 52.037 -0.510 0.000 0.753 282 A CB -0.224 18.611 19.000 -0.274 0.000 0.840 282 A HN 0.725 nan 8.150 nan 0.000 0.468 283 S N -2.863 112.823 115.700 -0.023 0.000 2.669 283 S HA 0.201 4.671 4.470 -0.000 0.000 0.266 283 S C -0.095 174.527 174.600 0.036 0.000 1.149 283 S CA -0.294 57.909 58.200 0.004 0.000 0.842 283 S CB -0.049 63.147 63.200 -0.007 0.000 1.160 283 S HN -0.010 nan 8.310 nan 0.000 0.487 284 N N 0.713 119.404 118.700 -0.015 0.000 2.430 284 N HA -0.043 4.697 4.740 -0.000 0.000 0.186 284 N C 1.187 176.719 175.510 0.038 0.000 1.032 284 N CA 1.325 54.364 53.050 -0.018 0.000 0.893 284 N CB -0.327 38.148 38.487 -0.020 0.000 0.957 284 N HN 0.658 nan 8.380 nan 0.000 0.442 285 K N -0.684 119.734 120.400 0.030 0.000 2.308 285 K HA 0.088 4.408 4.320 -0.000 0.000 0.197 285 K C -0.339 176.255 176.600 -0.011 0.000 1.049 285 K CA 0.642 56.935 56.287 0.010 0.000 0.991 285 K CB 0.537 33.034 32.500 -0.005 0.000 0.836 285 K HN -0.080 nan 8.250 nan 0.000 0.500 286 T N 0.940 115.496 114.554 0.003 0.000 2.881 286 T HA 0.435 4.785 4.350 -0.000 0.000 0.290 286 T C -0.560 174.075 174.700 -0.108 0.000 1.000 286 T CA -0.616 61.442 62.100 -0.070 0.000 0.978 286 T CB 1.873 70.699 68.868 -0.070 0.000 0.997 286 T HN 0.001 nan 8.240 nan 0.000 0.443 287 I N 2.628 123.043 120.570 -0.258 0.000 2.437 287 I HA 0.441 4.611 4.170 -0.000 0.000 0.298 287 I C 0.291 176.283 176.117 -0.207 0.000 0.984 287 I CA -0.611 60.468 61.300 -0.367 0.000 1.214 287 I CB 1.438 39.098 38.000 -0.567 0.000 1.365 287 I HN 0.563 nan 8.210 nan 0.000 0.469 288 E N 4.366 124.532 120.200 -0.056 0.000 2.312 288 E HA 0.586 4.936 4.350 -0.000 0.000 0.267 288 E C -1.675 174.957 176.600 0.054 0.000 0.894 288 E CA -0.715 55.687 56.400 0.002 0.000 0.773 288 E CB 2.488 32.353 29.700 0.275 0.000 1.241 288 E HN 0.482 nan 8.360 nan 0.000 0.432 289 c N 1.618 120.068 118.600 -0.249 0.000 2.535 289 c HA 0.737 5.307 4.570 -0.000 0.000 0.319 289 c C -0.196 173.617 174.090 -0.463 0.000 1.171 289 c CA -0.798 55.460 56.329 -0.117 0.000 1.394 289 c CB 0.887 43.427 42.510 0.050 0.000 1.990 289 c HN 0.797 nan 8.230 nan 0.000 0.466 290 A N 1.942 124.597 122.820 -0.275 0.000 2.249 290 A HA 0.754 5.074 4.320 -0.000 0.000 0.314 290 A C -0.054 177.524 177.584 -0.009 0.000 1.290 290 A CA -0.154 51.754 52.037 -0.215 0.000 0.893 290 A CB 0.020 18.894 19.000 -0.211 0.000 1.165 290 A HN 1.006 nan 8.150 nan 0.000 0.530 291 c N 0.918 119.528 118.600 0.017 0.000 3.017 291 c HA 0.860 5.430 4.570 -0.000 0.000 0.380 291 c C 0.339 174.451 174.090 0.037 0.000 1.583 291 c CA -0.811 55.540 56.329 0.037 0.000 1.616 291 c CB 1.323 43.867 42.510 0.058 0.000 2.145 291 c HN 0.942 nan 8.230 nan 0.000 0.466 292 R N 1.027 121.549 120.500 0.036 0.000 2.561 292 R HA 0.430 4.770 4.340 -0.000 0.000 0.297 292 R C -1.895 174.429 176.300 0.040 0.000 0.969 292 R CA -0.077 56.032 56.100 0.015 0.000 0.879 292 R CB 1.165 31.454 30.300 -0.018 0.000 1.178 292 R HN 0.856 nan 8.270 nan 0.000 0.445 293 D N 2.961 123.344 120.400 -0.027 0.000 2.349 293 D HA 0.094 4.733 4.640 -0.000 0.000 0.232 293 D C -0.306 175.795 176.300 -0.332 0.000 1.071 293 D CA -0.284 53.627 54.000 -0.150 0.000 0.832 293 D CB 1.583 42.351 40.800 -0.055 0.000 1.086 293 D HN 0.658 nan 8.370 nan 0.000 0.504 294 N N 1.636 119.950 118.700 -0.644 0.000 2.336 294 N HA 0.040 4.780 4.740 -0.000 0.000 0.189 294 N C 0.486 175.710 175.510 -0.478 0.000 1.113 294 N CA 0.328 53.128 53.050 -0.417 0.000 0.858 294 N CB 0.561 38.931 38.487 -0.195 0.000 0.970 294 N HN 0.153 nan 8.380 nan 0.000 0.471 295 S N -1.469 113.795 115.700 -0.727 0.000 2.807 295 S HA 0.177 4.647 4.470 -0.000 0.000 0.247 295 S C 0.706 174.998 174.600 -0.513 0.000 1.078 295 S CA -0.047 57.751 58.200 -0.671 0.000 0.867 295 S CB -0.035 62.506 63.200 -1.099 0.000 0.797 295 S HN 0.245 nan 8.310 nan 0.000 0.515 296 Y N 1.731 121.930 120.300 -0.168 0.000 2.441 296 Y HA 0.435 4.985 4.550 -0.000 0.000 0.288 296 Y C 1.221 177.057 175.900 -0.108 0.000 1.118 296 Y CA 0.268 58.308 58.100 -0.100 0.000 1.215 296 Y CB 0.146 38.571 38.460 -0.058 0.000 1.118 296 Y HN 0.198 nan 8.280 nan 0.000 0.547 297 T N -1.425 113.133 114.554 0.006 0.000 2.889 297 T HA 0.636 4.985 4.350 -0.000 0.000 0.315 297 T C 0.194 174.833 174.700 -0.101 0.000 1.291 297 T CA -0.117 61.948 62.100 -0.058 0.000 1.028 297 T CB 1.464 70.305 68.868 -0.045 0.000 1.235 297 T HN 0.017 nan 8.240 nan 0.000 0.491 298 A N 2.584 125.312 122.820 -0.154 0.000 2.238 298 A HA 0.341 4.661 4.320 -0.000 0.000 0.210 298 A C 0.796 178.308 177.584 -0.119 0.000 1.179 298 A CA 0.251 52.204 52.037 -0.139 0.000 0.827 298 A CB -0.216 18.691 19.000 -0.155 0.000 0.856 298 A HN 0.707 nan 8.150 nan 0.000 0.488 299 K N 1.102 121.410 120.400 -0.153 0.000 2.326 299 K HA 0.247 4.566 4.320 -0.000 0.000 0.275 299 K C -0.293 176.302 176.600 -0.008 0.000 1.018 299 K CA -0.181 56.074 56.287 -0.054 0.000 0.962 299 K CB 0.663 33.129 32.500 -0.058 0.000 0.953 299 K HN 0.278 nan 8.250 nan 0.000 0.475 300 R N 3.083 123.597 120.500 0.023 0.000 2.340 300 R HA 0.160 4.500 4.340 -0.000 0.000 0.300 300 R C -2.290 174.079 176.300 0.115 0.000 1.069 300 R CA -1.915 54.217 56.100 0.053 0.000 0.984 300 R CB 0.313 30.643 30.300 0.050 0.000 1.003 300 R HN 0.372 nan 8.270 nan 0.000 0.459 301 P HA -0.020 nan 4.420 nan 0.000 0.269 301 P C -1.015 176.440 177.300 0.259 0.000 1.209 301 P CA 0.274 63.477 63.100 0.171 0.000 0.776 301 P CB 0.382 32.167 31.700 0.141 0.000 0.876 302 F N 2.696 122.770 119.950 0.208 0.000 2.536 302 F HA 0.377 4.904 4.527 -0.001 0.000 0.322 302 F C -0.908 175.129 175.800 0.395 0.000 1.144 302 F CA -0.697 57.461 58.000 0.263 0.000 0.924 302 F CB 1.240 40.437 39.000 0.329 0.000 1.181 302 F HN -0.048 nan 8.300 nan 0.000 0.438 303 V N 5.524 125.436 119.914 -0.004 0.000 2.532 303 V HA 0.471 4.591 4.120 -0.000 0.000 0.295 303 V C -0.692 175.415 176.094 0.022 0.000 1.041 303 V CA -0.900 61.483 62.300 0.140 0.000 0.926 303 V CB 1.874 33.769 31.823 0.120 0.000 0.992 303 V HN 0.596 nan 8.190 nan 0.000 0.457 304 K N 4.638 125.113 120.400 0.126 0.000 2.535 304 K HA 0.534 4.854 4.320 -0.000 0.000 0.253 304 K C -1.315 175.237 176.600 -0.080 0.000 0.953 304 K CA -0.445 55.830 56.287 -0.021 0.000 0.863 304 K CB 2.163 34.609 32.500 -0.090 0.000 1.111 304 K HN 0.509 nan 8.250 nan 0.000 0.431 305 L N 3.446 124.531 121.223 -0.230 0.000 2.287 305 L HA 0.335 4.674 4.340 -0.000 0.000 0.287 305 L C -0.639 176.070 176.870 -0.269 0.000 1.022 305 L CA -0.657 53.981 54.840 -0.337 0.000 0.814 305 L CB 0.942 42.631 42.059 -0.617 0.000 1.217 305 L HN 0.612 nan 8.230 nan 0.000 0.420 306 N N 4.073 122.660 118.700 -0.189 0.000 2.408 306 N HA 0.060 4.800 4.740 -0.000 0.000 0.257 306 N C 0.546 175.948 175.510 -0.180 0.000 1.064 306 N CA -0.287 52.678 53.050 -0.142 0.000 0.952 306 N CB 1.850 40.296 38.487 -0.068 0.000 1.093 306 N HN 0.552 nan 8.380 nan 0.000 0.490 307 V N 1.032 120.826 119.914 -0.199 0.000 3.623 307 V HA 0.172 4.291 4.120 -0.000 0.000 0.271 307 V C 1.243 177.316 176.094 -0.034 0.000 1.248 307 V CA 0.770 62.936 62.300 -0.224 0.000 1.156 307 V CB -0.454 31.167 31.823 -0.335 0.000 0.870 307 V HN 0.541 nan 8.190 nan 0.000 0.453 308 E N 1.803 121.989 120.200 -0.023 0.000 2.099 308 E HA -0.046 4.304 4.350 -0.000 0.000 0.191 308 E C 2.251 178.856 176.600 0.009 0.000 0.962 308 E CA 1.362 57.767 56.400 0.009 0.000 0.826 308 E CB -0.066 29.638 29.700 0.006 0.000 0.788 308 E HN 0.794 nan 8.360 nan 0.000 0.461 309 T N -1.614 112.937 114.554 -0.004 0.000 3.065 309 T HA -0.009 4.341 4.350 -0.000 0.000 0.252 309 T C 0.166 174.868 174.700 0.003 0.000 1.099 309 T CA 0.152 62.254 62.100 0.003 0.000 1.063 309 T CB 0.045 68.915 68.868 0.003 0.000 0.948 309 T HN -0.107 nan 8.240 nan 0.000 0.506 310 D N 2.346 122.740 120.400 -0.011 0.000 2.705 310 D HA -0.113 4.526 4.640 -0.000 0.000 0.240 310 D C -0.155 176.129 176.300 -0.026 0.000 1.137 310 D CA 1.443 55.439 54.000 -0.006 0.000 0.677 310 D CB -1.707 39.122 40.800 0.048 0.000 1.049 310 D HN 0.817 nan 8.370 nan 0.000 0.427 311 T N -2.851 111.674 114.554 -0.049 0.000 2.893 311 T HA 0.831 5.180 4.350 -0.000 0.000 0.291 311 T C -0.300 174.366 174.700 -0.058 0.000 1.028 311 T CA -0.461 61.625 62.100 -0.024 0.000 0.995 311 T CB 2.826 71.699 68.868 0.010 0.000 1.051 311 T HN 0.339 nan 8.240 nan 0.000 0.470 312 A N 1.546 124.352 122.820 -0.023 0.000 2.435 312 A HA 0.838 5.158 4.320 -0.000 0.000 0.304 312 A C -0.750 176.882 177.584 0.080 0.000 1.064 312 A CA -0.817 51.201 52.037 -0.031 0.000 0.727 312 A CB 1.737 20.657 19.000 -0.134 0.000 1.284 312 A HN 0.979 nan 8.150 nan 0.000 0.415 313 E N 1.130 121.424 120.200 0.158 0.000 2.317 313 E HA 0.718 5.068 4.350 -0.000 0.000 0.270 313 E C -1.747 175.052 176.600 0.332 0.000 0.885 313 E CA -0.531 56.007 56.400 0.230 0.000 0.760 313 E CB 1.701 31.603 29.700 0.337 0.000 1.227 313 E HN 0.594 nan 8.360 nan 0.000 0.434 314 I N 3.298 123.957 120.570 0.148 0.000 2.534 314 I HA 0.519 4.689 4.170 -0.000 0.000 0.288 314 I C -0.415 175.604 176.117 -0.164 0.000 1.077 314 I CA -0.664 60.730 61.300 0.156 0.000 1.051 314 I CB 1.904 39.992 38.000 0.148 0.000 1.234 314 I HN 0.380 nan 8.210 nan 0.000 0.425 315 R N 4.952 125.296 120.500 -0.260 0.000 2.774 315 R HA 0.635 4.975 4.340 -0.000 0.000 0.272 315 R C -1.223 175.014 176.300 -0.105 0.000 1.000 315 R CA -1.126 54.666 56.100 -0.514 0.000 0.906 315 R CB 2.543 32.062 30.300 -1.302 0.000 1.227 315 R HN 0.442 nan 8.270 nan 0.000 0.468 316 L N 2.223 123.400 121.223 -0.076 0.000 2.461 316 L HA 0.192 4.532 4.340 -0.000 0.000 0.272 316 L C 0.585 177.519 176.870 0.105 0.000 1.197 316 L CA 0.257 55.122 54.840 0.041 0.000 0.836 316 L CB 0.261 42.315 42.059 -0.008 0.000 1.105 316 L HN 0.435 nan 8.230 nan 0.000 0.477 317 M N 2.187 121.862 119.600 0.125 0.000 2.268 317 M HA -0.052 4.428 4.480 -0.000 0.000 0.349 317 M C 0.980 177.289 176.300 0.015 0.000 1.485 317 M CA 0.052 55.376 55.300 0.040 0.000 1.094 317 M CB 0.627 33.211 32.600 -0.026 0.000 1.843 317 M HN 0.766 nan 8.290 nan 0.000 0.460 318 c N 2.761 121.359 118.600 -0.005 0.000 2.500 318 c HA -0.013 4.556 4.570 -0.000 0.000 0.273 318 c C 1.653 175.739 174.090 -0.007 0.000 1.428 318 c CA 0.454 56.787 56.329 0.006 0.000 1.766 318 c CB -0.617 41.895 42.510 0.004 0.000 1.817 318 c HN 0.885 nan 8.230 nan 0.000 0.543 319 T N 0.972 115.482 114.554 -0.073 0.000 2.937 319 T HA -0.026 4.324 4.350 -0.000 0.000 0.316 319 T C 1.220 175.822 174.700 -0.164 0.000 1.079 319 T CA 0.638 62.655 62.100 -0.138 0.000 1.131 319 T CB 0.482 69.210 68.868 -0.233 0.000 1.000 319 T HN 0.769 nan 8.240 nan 0.000 0.549 320 E N 1.744 121.782 120.200 -0.272 0.000 2.482 320 E HA 0.000 4.350 4.350 -0.000 0.000 0.196 320 E C 0.295 176.341 176.600 -0.923 0.000 1.047 320 E CA 0.283 56.355 56.400 -0.546 0.000 0.869 320 E CB -0.072 29.437 29.700 -0.319 0.000 0.836 320 E HN 0.483 nan 8.360 nan 0.000 0.520 321 T N 2.420 116.620 114.554 -0.591 0.000 3.688 321 T HA 0.111 4.461 4.350 -0.000 0.000 0.307 321 T C -0.953 173.467 174.700 -0.467 0.000 1.382 321 T CA -0.468 61.306 62.100 -0.543 0.000 1.136 321 T CB -0.650 67.948 68.868 -0.449 0.000 1.207 321 T HN 0.084 nan 8.240 nan 0.000 0.854 322 Y N 1.572 121.750 120.300 -0.203 0.000 2.544 322 Y HA 0.138 4.688 4.550 -0.000 0.000 0.330 322 Y C 1.232 177.013 175.900 -0.198 0.000 1.136 322 Y CA -1.252 56.743 58.100 -0.176 0.000 1.417 322 Y CB 0.061 38.450 38.460 -0.119 0.000 1.229 322 Y HN 0.458 nan 8.280 nan 0.000 0.532 323 L N 1.313 122.513 121.223 -0.039 0.000 2.585 323 L HA 0.104 4.444 4.340 -0.000 0.000 0.226 323 L C 0.764 177.614 176.870 -0.033 0.000 1.113 323 L CA 0.149 54.930 54.840 -0.098 0.000 0.876 323 L CB 0.032 42.014 42.059 -0.128 0.000 1.072 323 L HN 0.593 nan 8.230 nan 0.000 0.468 324 D N -0.068 120.325 120.400 -0.011 0.000 2.411 324 D HA 0.263 4.903 4.640 -0.000 0.000 0.251 324 D C -0.385 175.904 176.300 -0.018 0.000 1.201 324 D CA 0.342 54.332 54.000 -0.017 0.000 0.996 324 D CB 1.400 42.180 40.800 -0.032 0.000 1.101 324 D HN -0.183 nan 8.370 nan 0.000 0.504 325 T N 1.682 116.218 114.554 -0.029 0.000 3.071 325 T HA 0.398 4.748 4.350 -0.000 0.000 0.311 325 T C -2.538 172.127 174.700 -0.058 0.000 1.042 325 T CA -0.968 61.107 62.100 -0.041 0.000 1.028 325 T CB 2.078 70.917 68.868 -0.048 0.000 1.068 325 T HN 0.145 nan 8.240 nan 0.000 0.451 326 P HA 0.430 nan 4.420 nan 0.000 0.271 326 P C -0.487 176.788 177.300 -0.042 0.000 1.244 326 P CA -0.528 62.542 63.100 -0.050 0.000 0.793 326 P CB 0.536 32.203 31.700 -0.054 0.000 0.984 327 R N -0.423 120.063 120.500 -0.024 0.000 2.692 327 R HA 0.632 4.972 4.340 -0.000 0.000 0.269 327 R C -3.091 173.217 176.300 0.014 0.000 1.030 327 R CA -1.895 54.201 56.100 -0.007 0.000 0.882 327 R CB 0.643 30.970 30.300 0.044 0.000 1.250 327 R HN 0.161 nan 8.270 nan 0.000 0.465 328 P HA 0.195 nan 4.420 nan 0.000 0.302 328 P C -0.896 176.477 177.300 0.122 0.000 1.307 328 P CA -0.358 62.771 63.100 0.049 0.000 0.754 328 P CB 0.339 32.048 31.700 0.015 0.000 1.298 329 D N -0.053 120.403 120.400 0.094 0.000 2.382 329 D HA 0.070 4.709 4.640 -0.000 0.000 0.240 329 D C -0.097 176.261 176.300 0.097 0.000 1.146 329 D CA 0.436 54.478 54.000 0.071 0.000 0.897 329 D CB -0.096 40.726 40.800 0.037 0.000 1.197 329 D HN 0.229 nan 8.370 nan 0.000 0.432 330 D N -0.156 120.219 120.400 -0.041 0.000 2.488 330 D HA 0.285 4.925 4.640 -0.000 0.000 0.238 330 D C 1.555 177.745 176.300 -0.183 0.000 1.138 330 D CA 0.801 54.641 54.000 -0.266 0.000 0.873 330 D CB 0.671 41.309 40.800 -0.270 0.000 1.183 330 D HN 0.586 nan 8.370 nan 0.000 0.458 331 G N 1.632 110.245 108.800 -0.311 0.000 2.184 331 G HA2 -0.356 3.603 3.960 -0.000 0.000 0.264 331 G HA3 -0.356 3.603 3.960 -0.000 0.000 0.264 331 G C 1.019 175.986 174.900 0.111 0.000 0.975 331 G CA 0.904 45.969 45.100 -0.058 0.000 0.642 331 G HN 0.637 nan 8.290 nan 0.000 0.536 332 S N -0.614 115.201 115.700 0.192 0.000 2.593 332 S HA 0.449 4.918 4.470 -0.000 0.000 0.217 332 S C 0.893 175.552 174.600 0.100 0.000 0.966 332 S CA 0.039 58.312 58.200 0.121 0.000 0.914 332 S CB 0.010 63.265 63.200 0.092 0.000 0.776 332 S HN 0.510 nan 8.310 nan 0.000 0.523 333 I N 3.956 124.613 120.570 0.144 0.000 2.322 333 I HA 0.181 4.351 4.170 -0.000 0.000 0.292 333 I C 0.794 176.931 176.117 0.033 0.000 1.060 333 I CA -0.418 60.888 61.300 0.010 0.000 1.309 333 I CB 0.851 38.750 38.000 -0.168 0.000 1.415 333 I HN 0.228 nan 8.210 nan 0.000 0.492 334 T N 2.659 117.216 114.554 0.006 0.000 2.849 334 T HA 0.739 5.088 4.350 -0.000 0.000 0.284 334 T C 0.500 175.197 174.700 -0.006 0.000 1.004 334 T CA 0.035 62.138 62.100 0.006 0.000 1.021 334 T CB 1.704 70.571 68.868 -0.001 0.000 1.013 334 T HN 1.042 nan 8.240 nan 0.000 0.527 335 G N 1.520 110.317 108.800 -0.005 0.000 2.685 335 G HA2 0.127 4.087 3.960 -0.000 0.000 0.387 335 G HA3 0.127 4.087 3.960 -0.000 0.000 0.387 335 G C -2.783 172.112 174.900 -0.009 0.000 1.324 335 G CA -0.501 44.592 45.100 -0.012 0.000 0.878 335 G HN 0.902 nan 8.290 nan 0.000 0.527 336 P HA 0.442 nan 4.420 nan 0.000 0.302 336 P C 1.433 178.724 177.300 -0.014 0.000 1.307 336 P CA 0.138 63.230 63.100 -0.013 0.000 0.754 336 P CB 0.171 31.860 31.700 -0.019 0.000 1.298 337 c N -0.211 118.381 118.600 -0.013 0.000 2.396 337 c HA -0.121 4.448 4.570 -0.000 0.000 0.277 337 c C 2.292 176.363 174.090 -0.032 0.000 1.231 337 c CA 1.347 57.668 56.329 -0.012 0.000 1.775 337 c CB -1.460 41.046 42.510 -0.008 0.000 2.036 337 c HN 0.638 nan 8.230 nan 0.000 0.484 338 E N 1.108 121.278 120.200 -0.049 0.000 2.482 338 E HA 0.011 4.360 4.350 -0.000 0.000 0.196 338 E C 0.609 177.170 176.600 -0.064 0.000 1.047 338 E CA 0.276 56.635 56.400 -0.067 0.000 0.869 338 E CB -0.431 29.220 29.700 -0.081 0.000 0.836 338 E HN 0.485 nan 8.360 nan 0.000 0.520 339 S N 2.459 118.126 115.700 -0.056 0.000 2.562 339 S HA 0.072 4.541 4.470 -0.000 0.000 0.281 339 S C 1.009 175.561 174.600 -0.081 0.000 1.333 339 S CA -0.526 57.636 58.200 -0.063 0.000 1.052 339 S CB 0.782 63.950 63.200 -0.053 0.000 0.884 339 S HN 0.179 nan 8.310 nan 0.000 0.506 340 N N 2.634 121.286 118.700 -0.080 0.000 2.039 340 N HA -0.076 4.664 4.740 -0.000 0.000 0.193 340 N C 1.798 177.227 175.510 -0.134 0.000 1.044 340 N CA 1.657 54.658 53.050 -0.082 0.000 0.847 340 N CB -0.578 37.883 38.487 -0.044 0.000 1.030 340 N HN 0.711 nan 8.380 nan 0.000 0.422 341 G N -0.125 108.589 108.800 -0.143 0.000 2.808 341 G HA2 0.045 4.005 3.960 -0.000 0.000 0.210 341 G HA3 0.045 4.005 3.960 -0.000 0.000 0.210 341 G C 0.164 175.018 174.900 -0.077 0.000 1.177 341 G CA 0.020 45.066 45.100 -0.089 0.000 0.853 341 G HN 0.132 nan 8.290 nan 0.000 0.625 342 D N -0.310 120.031 120.400 -0.099 0.000 2.384 342 D HA 0.403 5.043 4.640 -0.000 0.000 0.250 342 D C -0.015 176.231 176.300 -0.090 0.000 1.029 342 D CA -0.515 53.439 54.000 -0.076 0.000 0.990 342 D CB 1.490 42.255 40.800 -0.058 0.000 1.175 342 D HN 0.088 nan 8.370 nan 0.000 0.532 343 K N -0.234 120.126 120.400 -0.066 0.000 3.016 343 K HA -0.195 4.125 4.320 -0.000 0.000 0.262 343 K C 1.103 177.654 176.600 -0.081 0.000 1.043 343 K CA 0.553 56.800 56.287 -0.066 0.000 0.761 343 K CB -1.207 31.259 32.500 -0.057 0.000 1.230 343 K HN 0.611 nan 8.250 nan 0.000 0.485 344 G N 0.482 109.233 108.800 -0.082 0.000 2.572 344 G HA2 -0.095 3.865 3.960 -0.000 0.000 0.216 344 G HA3 -0.095 3.865 3.960 -0.000 0.000 0.216 344 G C 0.352 175.179 174.900 -0.123 0.000 1.133 344 G CA 0.493 45.537 45.100 -0.094 0.000 0.791 344 G HN 0.435 nan 8.290 nan 0.000 0.538 345 S N -0.062 115.568 115.700 -0.118 0.000 2.565 345 S HA 0.566 5.036 4.470 -0.000 0.000 0.274 345 S C 0.488 175.015 174.600 -0.120 0.000 1.309 345 S CA 0.489 58.601 58.200 -0.147 0.000 1.043 345 S CB 1.020 64.142 63.200 -0.129 0.000 0.939 345 S HN 1.735 nan 8.310 nan 0.000 0.504 346 G N 1.649 110.371 108.800 -0.130 0.000 2.756 346 G HA2 0.437 4.397 3.960 -0.000 0.000 0.678 346 G HA3 0.437 4.397 3.960 -0.000 0.000 0.678 346 G C -0.050 174.792 174.900 -0.096 0.000 1.349 346 G CA -0.362 44.680 45.100 -0.097 0.000 0.847 346 G HN 2.256 nan 8.290 nan 0.000 0.548 347 G N -1.477 107.285 108.800 -0.064 0.000 2.320 347 G HA2 0.676 4.636 3.960 -0.000 0.000 0.296 347 G HA3 0.676 4.636 3.960 -0.000 0.000 0.296 347 G C -1.517 173.379 174.900 -0.006 0.000 1.306 347 G CA 0.160 45.230 45.100 -0.049 0.000 0.836 347 G HN 1.806 nan 8.290 nan 0.000 0.517 348 I N -0.266 120.301 120.570 -0.005 0.000 2.841 348 I HA 0.487 4.656 4.170 -0.000 0.000 0.298 348 I C -0.320 175.737 176.117 -0.101 0.000 1.304 348 I CA -0.972 60.347 61.300 0.032 0.000 1.019 348 I CB 2.229 40.265 38.000 0.060 0.000 1.282 348 I HN 0.623 nan 8.210 nan 0.000 0.432 349 K N 4.016 124.171 120.400 -0.407 0.000 2.401 349 K HA 0.424 4.744 4.320 -0.000 0.000 0.278 349 K C -0.313 176.226 176.600 -0.102 0.000 1.018 349 K CA 0.081 56.103 56.287 -0.441 0.000 0.981 349 K CB 0.787 32.697 32.500 -0.983 0.000 0.933 349 K HN 0.757 nan 8.250 nan 0.000 0.477 350 G N 1.950 110.754 108.800 0.007 0.000 2.452 350 G HA2 0.505 4.465 3.960 -0.000 0.000 0.324 350 G HA3 0.505 4.465 3.960 -0.000 0.000 0.324 350 G C -0.458 174.556 174.900 0.190 0.000 1.214 350 G CA -0.912 44.254 45.100 0.109 0.000 0.947 350 G HN 0.736 nan 8.290 nan 0.000 0.478 351 G N -0.741 108.183 108.800 0.208 0.000 2.483 351 G HA2 0.520 4.480 3.960 -0.000 0.000 0.248 351 G HA3 0.520 4.480 3.960 -0.000 0.000 0.248 351 G C -1.193 173.900 174.900 0.321 0.000 1.248 351 G CA -0.130 45.104 45.100 0.223 0.000 0.838 351 G HN 0.896 nan 8.290 nan 0.000 0.566 352 F N 1.739 121.718 119.950 0.048 0.000 2.656 352 F HA 0.501 5.028 4.527 -0.000 0.000 0.326 352 F C -1.498 174.240 175.800 -0.103 0.000 1.109 352 F CA -1.069 56.879 58.000 -0.088 0.000 1.086 352 F CB 0.983 39.947 39.000 -0.061 0.000 1.324 352 F HN 0.645 nan 8.300 nan 0.000 0.511 353 V N 5.411 124.872 119.914 -0.756 0.000 3.120 353 V HA 0.563 4.682 4.120 -0.000 0.000 0.303 353 V C -1.587 174.118 176.094 -0.648 0.000 1.238 353 V CA -0.537 61.380 62.300 -0.640 0.000 1.008 353 V CB 2.489 34.211 31.823 -0.169 0.000 1.064 353 V HN 0.865 nan 8.190 nan 0.000 0.434 354 H N 2.952 121.855 119.070 -0.278 0.000 2.463 354 H HA 0.562 5.118 4.556 -0.000 0.000 0.332 354 H C -0.355 175.024 175.328 0.085 0.000 1.127 354 H CA -0.205 55.795 56.048 -0.080 0.000 1.238 354 H CB 1.429 31.152 29.762 -0.065 0.000 1.478 354 H HN 0.619 nan 8.280 nan 0.000 0.499 355 Q N 3.032 123.027 119.800 0.324 0.000 2.394 355 Q HA 0.298 4.637 4.340 -0.000 0.000 0.259 355 Q C -0.823 175.327 176.000 0.250 0.000 1.021 355 Q CA -0.839 55.150 55.803 0.312 0.000 0.805 355 Q CB 0.455 29.510 28.738 0.527 0.000 1.226 355 Q HN 0.607 nan 8.270 nan 0.000 0.476 356 R N 3.906 124.512 120.500 0.177 0.000 2.198 356 R HA 0.407 4.747 4.340 -0.000 0.000 0.339 356 R C -0.396 175.972 176.300 0.114 0.000 1.020 356 R CA 0.052 56.231 56.100 0.131 0.000 0.864 356 R CB 1.005 31.355 30.300 0.083 0.000 1.105 356 R HN 0.512 nan 8.270 nan 0.000 0.463 357 M N 0.554 120.226 119.600 0.120 0.000 2.811 357 M HA 0.366 4.845 4.480 -0.000 0.000 0.303 357 M C 1.243 177.582 176.300 0.065 0.000 1.227 357 M CA -0.457 54.900 55.300 0.095 0.000 0.874 357 M CB 1.633 34.303 32.600 0.116 0.000 1.681 357 M HN 0.675 nan 8.290 nan 0.000 0.500 358 A N -0.053 122.795 122.820 0.047 0.000 1.873 358 A HA -0.097 4.223 4.320 -0.000 0.000 0.218 358 A C 1.617 179.219 177.584 0.030 0.000 1.193 358 A CA 2.117 54.172 52.037 0.030 0.000 0.629 358 A CB -0.471 18.542 19.000 0.021 0.000 0.826 358 A HN 0.684 nan 8.150 nan 0.000 0.447 359 S N -1.265 114.456 115.700 0.034 0.000 2.809 359 S HA 0.360 4.829 4.470 -0.000 0.000 0.248 359 S C -0.232 174.395 174.600 0.044 0.000 1.071 359 S CA -0.382 57.837 58.200 0.031 0.000 1.059 359 S CB -0.021 63.190 63.200 0.019 0.000 0.923 359 S HN 0.541 nan 8.310 nan 0.000 0.516 360 K N 1.201 121.642 120.400 0.067 0.000 2.562 360 K HA 0.503 4.823 4.320 -0.000 0.000 0.267 360 K C -2.144 174.542 176.600 0.143 0.000 0.938 360 K CA -0.573 55.775 56.287 0.101 0.000 0.840 360 K CB 1.769 34.326 32.500 0.095 0.000 1.390 360 K HN 0.232 nan 8.250 nan 0.000 0.428 361 I N 2.060 122.733 120.570 0.171 0.000 2.466 361 I HA 0.505 4.675 4.170 -0.000 0.000 0.289 361 I C -0.410 175.823 176.117 0.193 0.000 1.026 361 I CA -0.407 61.005 61.300 0.188 0.000 1.078 361 I CB 1.754 39.845 38.000 0.151 0.000 1.249 361 I HN 0.706 nan 8.210 nan 0.000 0.429 362 G N 6.626 115.522 108.800 0.161 0.000 2.367 362 G HA2 0.569 4.528 3.960 -0.000 0.000 0.314 362 G HA3 0.569 4.528 3.960 -0.000 0.000 0.314 362 G C -0.869 173.933 174.900 -0.164 0.000 1.130 362 G CA -0.647 44.296 45.100 -0.262 0.000 0.864 362 G HN 0.624 nan 8.290 nan 0.000 0.486 363 R N 0.899 121.195 120.500 -0.341 0.000 2.393 363 R HA 0.314 4.654 4.340 -0.000 0.000 0.315 363 R C -1.459 174.565 176.300 -0.460 0.000 0.952 363 R CA -0.528 55.445 56.100 -0.212 0.000 0.842 363 R CB 1.969 32.305 30.300 0.059 0.000 1.163 363 R HN 0.554 nan 8.270 nan 0.000 0.450 364 W N 3.007 124.047 121.300 -0.434 0.000 2.529 364 W HA 0.427 5.086 4.660 -0.001 0.000 0.321 364 W C -0.531 175.784 176.519 -0.340 0.000 1.047 364 W CA -0.237 56.894 57.345 -0.357 0.000 1.216 364 W CB 0.994 30.196 29.460 -0.429 0.000 1.357 364 W HN 0.448 nan 8.180 nan 0.000 0.489 365 Y N 1.016 121.455 120.300 0.232 0.000 2.581 365 Y HA 0.608 5.158 4.550 -0.000 0.000 0.345 365 Y C 0.227 176.242 175.900 0.191 0.000 1.036 365 Y CA -1.316 56.914 58.100 0.218 0.000 1.042 365 Y CB 2.251 40.785 38.460 0.123 0.000 1.289 365 Y HN 0.303 nan 8.280 nan 0.000 0.471 366 S N 1.601 117.497 115.700 0.326 0.000 2.568 366 S HA 0.951 5.421 4.470 -0.000 0.000 0.293 366 S C -1.062 173.653 174.600 0.192 0.000 1.089 366 S CA -1.012 57.340 58.200 0.252 0.000 0.945 366 S CB 2.634 65.921 63.200 0.145 0.000 1.077 366 S HN 0.868 nan 8.310 nan 0.000 0.485 367 R N -0.501 120.116 120.500 0.194 0.000 2.739 367 R HA 0.634 4.973 4.340 -0.000 0.000 0.271 367 R C -0.578 175.795 176.300 0.120 0.000 1.010 367 R CA -0.735 55.426 56.100 0.103 0.000 0.897 367 R CB 0.535 30.821 30.300 -0.024 0.000 1.236 367 R HN 0.750 nan 8.270 nan 0.000 0.466 368 T N -0.237 114.362 114.554 0.074 0.000 2.906 368 T HA 0.022 4.371 4.350 -0.000 0.000 0.320 368 T C 1.006 175.749 174.700 0.072 0.000 1.088 368 T CA -0.335 61.804 62.100 0.064 0.000 1.120 368 T CB 0.439 69.321 68.868 0.023 0.000 1.000 368 T HN 0.597 nan 8.240 nan 0.000 0.550 369 M N 1.421 121.060 119.600 0.064 0.000 2.236 369 M HA 0.178 4.657 4.480 -0.000 0.000 0.266 369 M C 1.453 177.779 176.300 0.044 0.000 1.070 369 M CA 0.852 56.190 55.300 0.064 0.000 1.137 369 M CB -0.598 32.031 32.600 0.048 0.000 1.378 369 M HN 0.819 nan 8.290 nan 0.000 0.426 370 S N 0.018 115.735 115.700 0.027 0.000 2.545 370 S HA 0.140 4.610 4.470 -0.000 0.000 0.275 370 S C 1.014 175.616 174.600 0.004 0.000 1.299 370 S CA -0.354 57.853 58.200 0.012 0.000 1.048 370 S CB 0.691 63.893 63.200 0.003 0.000 0.938 370 S HN 0.330 nan 8.310 nan 0.000 0.496 371 K N 2.511 122.912 120.400 0.003 0.000 2.288 371 K HA -0.005 4.314 4.320 -0.000 0.000 0.201 371 K C 1.162 177.753 176.600 -0.016 0.000 1.048 371 K CA 1.163 57.449 56.287 -0.001 0.000 0.956 371 K CB 0.016 32.520 32.500 0.007 0.000 0.746 371 K HN 0.585 nan 8.250 nan 0.000 0.461 372 T N -0.135 114.404 114.554 -0.024 0.000 2.978 372 T HA 0.129 4.479 4.350 -0.000 0.000 0.248 372 T C 0.280 174.944 174.700 -0.059 0.000 1.018 372 T CA 0.247 62.325 62.100 -0.037 0.000 1.026 372 T CB 0.622 69.473 68.868 -0.028 0.000 1.032 372 T HN -0.016 nan 8.240 nan 0.000 0.485 373 K N 1.120 121.485 120.400 -0.058 0.000 2.350 373 K HA 0.514 4.834 4.320 -0.000 0.000 0.241 373 K C -0.518 176.011 176.600 -0.118 0.000 0.994 373 K CA -0.846 55.390 56.287 -0.086 0.000 0.839 373 K CB 1.834 34.307 32.500 -0.045 0.000 1.244 373 K HN -0.123 nan 8.250 nan 0.000 0.443 374 R N 1.658 122.030 120.500 -0.213 0.000 4.496 374 R HA 0.236 4.576 4.340 -0.000 0.000 0.211 374 R C -0.475 175.791 176.300 -0.056 0.000 1.738 374 R CA -0.023 55.895 56.100 -0.304 0.000 1.528 374 R CB -0.011 29.709 30.300 -0.967 0.000 1.414 374 R HN 0.210 nan 8.270 nan 0.000 0.812 375 M N 0.626 120.230 119.600 0.006 0.000 2.259 375 M HA 0.393 4.873 4.480 -0.000 0.000 0.304 375 M C 0.417 176.753 176.300 0.060 0.000 1.019 375 M CA -0.559 54.778 55.300 0.063 0.000 0.922 375 M CB 1.618 34.246 32.600 0.047 0.000 1.600 375 M HN 0.544 nan 8.290 nan 0.000 0.433 376 G N 2.848 111.693 108.800 0.076 0.000 2.829 376 G HA2 0.014 3.974 3.960 -0.000 0.000 0.628 376 G HA3 0.014 3.974 3.960 -0.000 0.000 0.628 376 G C -1.237 173.704 174.900 0.070 0.000 1.412 376 G CA -0.618 44.519 45.100 0.061 0.000 0.864 376 G HN 0.766 nan 8.290 nan 0.000 0.544 377 M N 0.533 120.162 119.600 0.049 0.000 2.296 377 M HA 0.621 5.101 4.480 -0.000 0.000 0.268 377 M C -0.006 176.300 176.300 0.009 0.000 1.048 377 M CA 0.546 55.877 55.300 0.051 0.000 0.966 377 M CB 1.494 34.123 32.600 0.049 0.000 1.912 377 M HN 1.859 nan 8.290 nan 0.000 0.484 378 G N 3.005 111.847 108.800 0.070 0.000 2.410 378 G HA2 0.681 4.641 3.960 -0.000 0.000 0.330 378 G HA3 0.681 4.641 3.960 -0.000 0.000 0.330 378 G C -2.013 172.878 174.900 -0.015 0.000 1.142 378 G CA -0.637 44.450 45.100 -0.021 0.000 0.902 378 G HN 0.756 nan 8.290 nan 0.000 0.491 379 L N 0.744 121.842 121.223 -0.209 0.000 2.317 379 L HA 0.754 5.093 4.340 -0.000 0.000 0.281 379 L C -1.343 175.389 176.870 -0.231 0.000 1.024 379 L CA -0.911 53.873 54.840 -0.093 0.000 0.810 379 L CB 1.072 43.053 42.059 -0.130 0.000 1.240 379 L HN 0.542 nan 8.230 nan 0.000 0.427 380 Y N 3.286 123.614 120.300 0.047 0.000 2.576 380 Y HA 0.780 5.330 4.550 -0.000 0.000 0.346 380 Y C -0.656 175.199 175.900 -0.075 0.000 1.018 380 Y CA -0.945 57.155 58.100 -0.000 0.000 1.050 380 Y CB 2.331 40.790 38.460 -0.001 0.000 1.280 380 Y HN 0.418 nan 8.280 nan 0.000 0.474 381 V N 2.033 121.883 119.914 -0.107 0.000 3.012 381 V HA 0.700 4.820 4.120 -0.000 0.000 0.307 381 V C -1.801 174.071 176.094 -0.369 0.000 1.166 381 V CA -0.749 61.221 62.300 -0.549 0.000 0.974 381 V CB 2.253 33.238 31.823 -1.396 0.000 1.040 381 V HN 0.795 nan 8.190 nan 0.000 0.428 382 K N 4.118 124.248 120.400 -0.449 0.000 2.535 382 K HA 0.582 4.902 4.320 -0.000 0.000 0.251 382 K C -2.251 174.127 176.600 -0.370 0.000 0.942 382 K CA -0.503 55.627 56.287 -0.263 0.000 0.798 382 K CB 1.773 34.227 32.500 -0.077 0.000 1.267 382 K HN 0.639 nan 8.250 nan 0.000 0.434 383 Y N 3.325 123.572 120.300 -0.089 0.000 2.330 383 Y HA 0.261 4.811 4.550 -0.000 0.000 0.336 383 Y C 0.469 176.358 175.900 -0.018 0.000 1.036 383 Y CA 0.211 58.281 58.100 -0.051 0.000 1.125 383 Y CB 1.077 39.508 38.460 -0.048 0.000 1.194 383 Y HN 0.815 nan 8.280 nan 0.000 0.469 384 D N 0.620 121.096 120.400 0.126 0.000 3.582 384 D HA -0.176 4.464 4.640 -0.000 0.000 0.258 384 D C 0.667 176.985 176.300 0.029 0.000 1.930 384 D CA 1.731 55.778 54.000 0.078 0.000 1.144 384 D CB -0.776 40.071 40.800 0.079 0.000 0.858 384 D HN 1.072 nan 8.370 nan 0.000 1.045 385 G N 0.062 108.870 108.800 0.012 0.000 2.698 385 G HA2 0.013 3.973 3.960 -0.000 0.000 0.233 385 G HA3 0.013 3.973 3.960 -0.000 0.000 0.233 385 G C -0.913 173.957 174.900 -0.050 0.000 1.352 385 G CA 0.642 45.732 45.100 -0.016 0.000 0.879 385 G HN 0.869 nan 8.290 nan 0.000 0.567 386 D N 0.012 120.367 120.400 -0.074 0.000 2.505 386 D HA 0.589 5.229 4.640 -0.000 0.000 0.250 386 D C -1.342 174.854 176.300 -0.172 0.000 1.164 386 D CA -2.045 51.877 54.000 -0.130 0.000 0.870 386 D CB 1.729 42.495 40.800 -0.056 0.000 1.160 386 D HN 0.009 nan 8.370 nan 0.000 0.549 387 P HA -0.029 nan 4.420 nan 0.000 0.225 387 P C 1.045 178.211 177.300 -0.222 0.000 1.148 387 P CA 0.526 63.361 63.100 -0.441 0.000 0.779 387 P CB 0.154 31.251 31.700 -1.005 0.000 0.780 388 W N 0.151 121.281 121.300 -0.282 0.000 2.467 388 W HA 0.040 4.700 4.660 -0.000 0.000 0.275 388 W C 1.858 178.317 176.519 -0.101 0.000 1.239 388 W CA 1.906 59.159 57.345 -0.153 0.000 1.266 388 W CB -1.513 27.901 29.460 -0.077 0.000 1.112 388 W HN 0.146 nan 8.180 nan 0.000 0.576 389 T N -4.895 109.732 114.554 0.123 0.000 2.986 389 T HA 0.113 4.463 4.350 -0.000 0.000 0.264 389 T C -0.212 174.495 174.700 0.011 0.000 0.964 389 T CA -0.200 61.937 62.100 0.061 0.000 0.895 389 T CB 0.055 68.964 68.868 0.069 0.000 1.163 389 T HN -0.341 nan 8.240 nan 0.000 0.517 390 D N 2.827 123.215 120.400 -0.019 0.000 2.336 390 D HA 0.342 4.982 4.640 -0.000 0.000 0.249 390 D C 1.194 177.463 176.300 -0.052 0.000 1.213 390 D CA 0.131 54.107 54.000 -0.041 0.000 0.870 390 D CB 1.448 42.210 40.800 -0.063 0.000 1.076 390 D HN 0.393 nan 8.370 nan 0.000 0.483 391 S N 1.410 117.086 115.700 -0.040 0.000 2.548 391 S HA -0.010 4.460 4.470 -0.000 0.000 0.215 391 S C 0.576 175.135 174.600 -0.068 0.000 0.976 391 S CA -0.439 57.734 58.200 -0.045 0.000 0.908 391 S CB 0.166 63.351 63.200 -0.024 0.000 0.781 391 S HN 0.278 nan 8.310 nan 0.000 0.519 392 D N 3.059 123.422 120.400 -0.063 0.000 2.506 392 D HA 0.347 4.986 4.640 -0.000 0.000 0.234 392 D C 0.430 176.672 176.300 -0.097 0.000 1.143 392 D CA 0.619 54.580 54.000 -0.066 0.000 0.871 392 D CB 0.751 41.522 40.800 -0.049 0.000 1.190 392 D HN 0.495 nan 8.370 nan 0.000 0.459 393 A N 2.385 125.148 122.820 -0.095 0.000 2.462 393 A HA 0.161 4.480 4.320 -0.000 0.000 0.243 393 A C -0.032 177.499 177.584 -0.088 0.000 1.076 393 A CA -0.441 51.526 52.037 -0.116 0.000 0.773 393 A CB 0.190 19.136 19.000 -0.090 0.000 1.010 393 A HN 0.405 nan 8.150 nan 0.000 0.493 394 L N 1.725 122.882 121.223 -0.110 0.000 2.455 394 L HA 0.324 4.664 4.340 -0.000 0.000 0.272 394 L C 1.084 178.001 176.870 0.079 0.000 1.174 394 L CA 0.486 55.301 54.840 -0.042 0.000 0.869 394 L CB 0.216 42.215 42.059 -0.100 0.000 1.130 394 L HN 0.770 nan 8.230 nan 0.000 0.474 395 A N 4.359 127.207 122.820 0.047 0.000 2.492 395 A HA 0.293 4.613 4.320 -0.000 0.000 0.254 395 A C -0.162 177.443 177.584 0.035 0.000 1.091 395 A CA -0.431 51.626 52.037 0.034 0.000 0.768 395 A CB -0.200 18.795 19.000 -0.009 0.000 1.028 395 A HN 0.622 nan 8.150 nan 0.000 0.498 396 L N 3.961 125.166 121.223 -0.030 0.000 2.456 396 L HA 0.238 4.577 4.340 -0.000 0.000 0.277 396 L C 1.324 178.052 176.870 -0.238 0.000 1.124 396 L CA 1.090 55.728 54.840 -0.337 0.000 0.880 396 L CB 0.507 42.397 42.059 -0.282 0.000 1.192 396 L HN 0.745 nan 8.230 nan 0.000 0.463 397 S N 3.318 118.865 115.700 -0.255 0.000 2.404 397 S HA 0.456 4.926 4.470 -0.000 0.000 0.223 397 S C 0.661 175.227 174.600 -0.056 0.000 1.040 397 S CA 0.477 58.639 58.200 -0.063 0.000 0.957 397 S CB -0.113 63.152 63.200 0.109 0.000 0.826 397 S HN 1.013 nan 8.310 nan 0.000 0.491 398 G N -0.320 108.394 108.800 -0.143 0.000 2.466 398 G HA2 0.448 4.408 3.960 -0.000 0.000 0.291 398 G HA3 0.448 4.408 3.960 -0.000 0.000 0.291 398 G C -1.884 172.932 174.900 -0.140 0.000 1.460 398 G CA -0.514 44.530 45.100 -0.094 0.000 0.791 398 G HN 0.216 nan 8.290 nan 0.000 0.505 399 V N 1.981 121.848 119.914 -0.078 0.000 2.368 399 V HA 0.247 4.367 4.120 -0.000 0.000 0.266 399 V C 1.189 177.230 176.094 -0.088 0.000 1.045 399 V CA -0.084 62.171 62.300 -0.074 0.000 0.899 399 V CB 0.931 32.739 31.823 -0.024 0.000 1.006 399 V HN 0.789 nan 8.190 nan 0.000 0.470 400 M N 3.926 123.405 119.600 -0.200 0.000 2.388 400 M HA 0.134 4.614 4.480 -0.000 0.000 0.265 400 M C -0.042 176.212 176.300 -0.076 0.000 1.088 400 M CA 1.129 56.215 55.300 -0.357 0.000 1.134 400 M CB 0.450 32.582 32.600 -0.780 0.000 1.384 400 M HN 0.444 nan 8.290 nan 0.000 0.447 401 V N 0.654 120.546 119.914 -0.036 0.000 2.567 401 V HA 0.208 4.328 4.120 -0.000 0.000 0.298 401 V C -0.138 175.966 176.094 0.017 0.000 1.047 401 V CA -1.144 61.167 62.300 0.019 0.000 0.880 401 V CB 1.674 33.526 31.823 0.049 0.000 1.009 401 V HN 0.344 nan 8.190 nan 0.000 0.429 402 S N 4.462 120.169 115.700 0.011 0.000 2.593 402 S HA 0.256 4.726 4.470 -0.000 0.000 0.269 402 S C 1.196 175.810 174.600 0.023 0.000 1.334 402 S CA -0.097 58.109 58.200 0.011 0.000 1.015 402 S CB 0.853 64.053 63.200 0.000 0.000 0.912 402 S HN 0.800 nan 8.310 nan 0.000 0.541 403 M N 0.898 120.513 119.600 0.024 0.000 2.337 403 M HA -0.115 4.364 4.480 -0.000 0.000 0.261 403 M C 1.267 177.585 176.300 0.030 0.000 1.067 403 M CA 1.760 57.077 55.300 0.028 0.000 1.074 403 M CB -0.767 31.847 32.600 0.024 0.000 1.395 403 M HN 0.834 nan 8.290 nan 0.000 0.431 404 E N 0.224 120.438 120.200 0.024 0.000 2.481 404 E HA 0.047 4.396 4.350 -0.000 0.000 0.195 404 E C -0.003 176.615 176.600 0.029 0.000 1.047 404 E CA 0.389 56.803 56.400 0.023 0.000 0.867 404 E CB 0.076 29.784 29.700 0.013 0.000 0.858 404 E HN 0.477 nan 8.360 nan 0.000 0.513 405 E N 0.776 120.998 120.200 0.036 0.000 2.221 405 E HA 0.276 4.626 4.350 -0.000 0.000 0.268 405 E C -2.436 174.213 176.600 0.082 0.000 0.933 405 E CA -2.516 53.912 56.400 0.046 0.000 0.809 405 E CB 1.237 30.957 29.700 0.034 0.000 1.190 405 E HN -0.074 nan 8.360 nan 0.000 0.406 406 P HA 0.192 nan 4.420 nan 0.000 0.280 406 P C -0.434 177.022 177.300 0.259 0.000 1.244 406 P CA -0.372 62.853 63.100 0.209 0.000 0.784 406 P CB 0.752 32.533 31.700 0.136 0.000 0.913 407 G N 2.518 111.539 108.800 0.367 0.000 2.990 407 G HA2 0.413 4.373 3.960 -0.000 0.000 0.300 407 G HA3 0.413 4.373 3.960 -0.000 0.000 0.300 407 G C -0.998 174.134 174.900 0.388 0.000 1.498 407 G CA -0.389 44.896 45.100 0.309 0.000 1.074 407 G HN 0.341 nan 8.290 nan 0.000 0.542 408 W N 0.776 122.140 121.300 0.107 0.000 1.931 408 W HA 0.537 5.196 4.660 -0.000 0.000 0.642 408 W C 0.329 177.036 176.519 0.313 0.000 1.377 408 W CA -0.987 56.455 57.345 0.162 0.000 1.021 408 W CB -0.509 28.989 29.460 0.064 0.000 3.491 408 W HN 0.317 nan 8.180 nan 0.000 0.756 409 Y N 1.644 122.193 120.300 0.416 0.000 2.890 409 Y HA 0.169 4.719 4.550 -0.001 0.000 0.341 409 Y C 0.812 176.918 175.900 0.343 0.000 1.269 409 Y CA -0.331 57.972 58.100 0.339 0.000 1.517 409 Y CB -0.594 38.087 38.460 0.367 0.000 1.314 409 Y HN 0.065 nan 8.280 nan 0.000 0.622 410 S N 2.892 118.846 115.700 0.423 0.000 2.569 410 S HA 0.906 5.375 4.470 -0.000 0.000 0.280 410 S C -1.191 173.614 174.600 0.343 0.000 1.111 410 S CA -0.928 57.447 58.200 0.292 0.000 0.887 410 S CB 2.331 65.628 63.200 0.162 0.000 1.095 410 S HN 0.513 nan 8.310 nan 0.000 0.476 411 F N -1.638 118.480 119.950 0.279 0.000 2.686 411 F HA 0.945 5.471 4.527 -0.001 0.000 0.311 411 F C -0.226 175.762 175.800 0.314 0.000 1.128 411 F CA -0.924 57.241 58.000 0.276 0.000 0.946 411 F CB 0.927 40.111 39.000 0.307 0.000 1.336 411 F HN 0.902 nan 8.300 nan 0.000 0.457 412 G N 0.389 109.480 108.800 0.484 0.000 2.453 412 G HA2 0.773 4.733 3.960 -0.000 0.000 0.323 412 G HA3 0.773 4.733 3.960 -0.000 0.000 0.323 412 G C -1.859 173.392 174.900 0.585 0.000 1.198 412 G CA -0.936 44.370 45.100 0.344 0.000 0.959 412 G HN 1.202 nan 8.290 nan 0.000 0.482 413 F N -1.625 118.474 119.950 0.248 0.000 2.817 413 F HA 0.768 5.294 4.527 -0.000 0.000 0.317 413 F C -1.140 174.755 175.800 0.159 0.000 1.168 413 F CA -1.334 56.815 58.000 0.248 0.000 0.911 413 F CB 1.429 40.642 39.000 0.354 0.000 1.337 413 F HN 0.434 nan 8.300 nan 0.000 0.464 414 E N 1.816 122.186 120.200 0.283 0.000 2.256 414 E HA 0.557 4.907 4.350 -0.000 0.000 0.268 414 E C -1.303 175.426 176.600 0.214 0.000 0.877 414 E CA -0.809 55.646 56.400 0.092 0.000 0.757 414 E CB 3.164 32.928 29.700 0.108 0.000 1.183 414 E HN 0.535 nan 8.360 nan 0.000 0.418 415 I N 2.121 122.754 120.570 0.105 0.000 2.385 415 I HA 0.254 4.424 4.170 -0.000 0.000 0.294 415 I C -0.045 176.112 176.117 0.066 0.000 0.988 415 I CA -0.934 60.448 61.300 0.136 0.000 1.265 415 I CB 0.847 38.913 38.000 0.110 0.000 1.388 415 I HN 0.118 nan 8.210 nan 0.000 0.480 416 K N 4.220 124.659 120.400 0.066 0.000 2.257 416 K HA 0.202 4.522 4.320 -0.000 0.000 0.270 416 K C -0.442 176.170 176.600 0.020 0.000 1.098 416 K CA -0.333 55.976 56.287 0.036 0.000 0.943 416 K CB -0.086 32.431 32.500 0.028 0.000 1.316 416 K HN 0.378 nan 8.250 nan 0.000 0.447 417 D N 1.358 121.763 120.400 0.008 0.000 2.384 417 D HA 0.059 4.699 4.640 -0.000 0.000 0.244 417 D C 0.926 177.227 176.300 0.002 0.000 1.251 417 D CA 0.052 54.053 54.000 0.001 0.000 0.961 417 D CB 0.944 41.738 40.800 -0.009 0.000 1.116 417 D HN 0.233 nan 8.370 nan 0.000 0.484 418 K N -0.230 120.169 120.400 -0.000 0.000 2.044 418 K HA -0.147 4.173 4.320 -0.000 0.000 0.210 418 K C 0.987 177.588 176.600 0.002 0.000 1.049 418 K CA 1.505 57.792 56.287 0.000 0.000 0.927 418 K CB 0.072 32.571 32.500 -0.002 0.000 0.713 418 K HN 0.331 nan 8.250 nan 0.000 0.443 419 K N -1.097 119.303 120.400 0.001 0.000 2.483 419 K HA 0.127 4.447 4.320 -0.000 0.000 0.206 419 K C -0.363 176.239 176.600 0.003 0.000 1.086 419 K CA -0.140 56.148 56.287 0.002 0.000 1.052 419 K CB 1.064 33.564 32.500 -0.001 0.000 0.904 419 K HN 0.242 nan 8.250 nan 0.000 0.557 420 c N -1.311 117.291 118.600 0.003 0.000 3.311 420 c HA 0.552 5.122 4.570 -0.000 0.000 0.325 420 c C -1.767 172.325 174.090 0.003 0.000 1.352 420 c CA -1.288 55.044 56.329 0.004 0.000 1.308 420 c CB 1.468 43.980 42.510 0.002 0.000 1.619 420 c HN 0.026 nan 8.230 nan 0.000 0.469 421 D N 0.888 121.291 120.400 0.006 0.000 2.192 421 D HA 0.568 5.208 4.640 -0.000 0.000 0.246 421 D C -0.600 175.686 176.300 -0.024 0.000 1.042 421 D CA -0.190 53.814 54.000 0.006 0.000 0.847 421 D CB 2.056 42.872 40.800 0.027 0.000 1.186 421 D HN 0.536 nan 8.370 nan 0.000 0.461 422 V N 4.420 124.302 119.914 -0.054 0.000 2.318 422 V HA 0.274 4.393 4.120 -0.000 0.000 0.271 422 V C -2.080 173.884 176.094 -0.216 0.000 1.030 422 V CA -1.581 60.637 62.300 -0.137 0.000 0.844 422 V CB 1.124 32.857 31.823 -0.149 0.000 1.015 422 V HN 0.387 nan 8.190 nan 0.000 0.460 423 P HA 0.233 nan 4.420 nan 0.000 0.268 423 P C -0.657 176.307 177.300 -0.560 0.000 1.204 423 P CA -0.004 62.922 63.100 -0.292 0.000 0.768 423 P CB 0.860 32.474 31.700 -0.144 0.000 0.842 424 c N 3.870 122.126 118.600 -0.574 0.000 2.994 424 c HA 0.590 5.160 4.570 -0.000 0.000 0.305 424 c C -0.327 173.534 174.090 -0.383 0.000 1.251 424 c CA -0.542 55.386 56.329 -0.668 0.000 1.478 424 c CB 1.793 43.541 42.510 -1.269 0.000 1.922 424 c HN 0.449 nan 8.230 nan 0.000 0.472 425 I N 2.206 122.753 120.570 -0.038 0.000 2.436 425 I HA 0.538 4.708 4.170 -0.000 0.000 0.289 425 I C 0.498 176.605 176.117 -0.017 0.000 1.010 425 I CA 0.315 61.619 61.300 0.007 0.000 1.098 425 I CB 1.286 39.331 38.000 0.075 0.000 1.266 425 I HN 0.904 nan 8.210 nan 0.000 0.434 426 G N 6.384 114.931 108.800 -0.422 0.000 2.417 426 G HA2 0.803 4.763 3.960 -0.000 0.000 0.334 426 G HA3 0.803 4.763 3.960 -0.000 0.000 0.334 426 G C -0.887 173.688 174.900 -0.542 0.000 1.150 426 G CA -0.437 44.303 45.100 -0.600 0.000 0.923 426 G HN 0.471 nan 8.290 nan 0.000 0.485 427 I N 0.503 121.047 120.570 -0.044 0.000 2.478 427 I HA 0.220 4.389 4.170 -0.000 0.000 0.287 427 I C -0.045 176.230 176.117 0.263 0.000 1.042 427 I CA -0.590 60.788 61.300 0.130 0.000 1.067 427 I CB 2.410 40.495 38.000 0.140 0.000 1.233 427 I HN 0.539 nan 8.210 nan 0.000 0.431 428 E N 7.655 128.078 120.200 0.372 0.000 2.324 428 E HA 0.288 4.638 4.350 -0.000 0.000 0.271 428 E C -1.023 175.687 176.600 0.184 0.000 1.028 428 E CA -0.180 56.407 56.400 0.312 0.000 0.890 428 E CB 0.723 30.646 29.700 0.372 0.000 1.004 428 E HN 0.524 nan 8.360 nan 0.000 0.431 429 M N 5.175 124.792 119.600 0.028 0.000 2.006 429 M HA 0.228 4.708 4.480 -0.000 0.000 0.314 429 M C -1.019 175.015 176.300 -0.444 0.000 0.926 429 M CA -0.780 54.461 55.300 -0.098 0.000 0.906 429 M CB 1.654 34.228 32.600 -0.044 0.000 1.422 429 M HN 0.215 nan 8.290 nan 0.000 0.397 430 V N 3.265 122.754 119.914 -0.709 0.000 2.530 430 V HA 0.106 4.226 4.120 -0.000 0.000 0.282 430 V C 0.393 175.906 176.094 -0.969 0.000 1.048 430 V CA -0.356 61.288 62.300 -1.093 0.000 0.997 430 V CB 0.479 31.124 31.823 -1.963 0.000 0.987 430 V HN 0.599 nan 8.190 nan 0.000 0.477 431 H N 3.260 121.970 119.070 -0.601 0.000 2.820 431 H HA 0.286 4.842 4.556 -0.000 0.000 0.278 431 H C -0.644 174.240 175.328 -0.740 0.000 1.142 431 H CA -0.508 55.204 56.048 -0.560 0.000 1.346 431 H CB 0.704 30.139 29.762 -0.545 0.000 1.438 431 H HN 0.589 nan 8.280 nan 0.000 0.473 432 D N 2.112 122.245 120.400 -0.446 0.000 2.381 432 D HA 0.257 4.897 4.640 -0.000 0.000 0.235 432 D C 0.772 176.974 176.300 -0.164 0.000 1.068 432 D CA -0.649 53.194 54.000 -0.262 0.000 0.832 432 D CB 1.051 41.844 40.800 -0.013 0.000 1.101 432 D HN 0.709 nan 8.370 nan 0.000 0.515 433 G N 2.071 110.755 108.800 -0.194 0.000 3.969 433 G HA2 0.545 4.505 3.960 -0.000 0.000 0.291 433 G HA3 0.545 4.505 3.960 -0.000 0.000 0.291 433 G C 0.619 175.457 174.900 -0.102 0.000 1.016 433 G CA 0.083 45.079 45.100 -0.173 0.000 0.819 433 G HN 0.888 nan 8.290 nan 0.000 0.493 434 G N 1.028 109.803 108.800 -0.041 0.000 2.757 434 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.638 434 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.638 434 G C 0.699 175.563 174.900 -0.061 0.000 1.344 434 G CA -0.007 45.071 45.100 -0.036 0.000 0.855 434 G HN 0.842 nan 8.290 nan 0.000 0.537 435 K N -0.533 119.834 120.400 -0.055 0.000 2.555 435 K HA 0.174 4.494 4.320 -0.000 0.000 0.193 435 K C 1.091 177.682 176.600 -0.016 0.000 1.032 435 K CA 1.581 57.836 56.287 -0.054 0.000 1.004 435 K CB 0.280 32.751 32.500 -0.048 0.000 0.804 435 K HN 0.327 nan 8.250 nan 0.000 0.496 436 E N 0.918 121.111 120.200 -0.013 0.000 2.479 436 E HA 0.051 4.401 4.350 -0.000 0.000 0.193 436 E C 0.134 176.762 176.600 0.047 0.000 1.049 436 E CA 0.296 56.708 56.400 0.019 0.000 0.870 436 E CB 0.833 30.540 29.700 0.011 0.000 0.944 436 E HN 0.333 nan 8.360 nan 0.000 0.492 437 T N -0.862 113.691 114.554 -0.001 0.000 2.654 437 T HA 0.354 4.704 4.350 -0.000 0.000 0.289 437 T C -1.173 173.448 174.700 -0.131 0.000 1.062 437 T CA -0.955 61.131 62.100 -0.024 0.000 1.041 437 T CB 0.564 69.338 68.868 -0.157 0.000 1.417 437 T HN 0.163 nan 8.240 nan 0.000 0.510 438 W N 1.554 122.572 121.300 -0.470 0.000 2.126 438 W HA 0.495 5.155 4.660 0.000 0.000 0.346 438 W C -0.513 175.871 176.519 -0.224 0.000 1.279 438 W CA -0.452 56.570 57.345 -0.538 0.000 1.259 438 W CB -0.287 28.536 29.460 -1.062 0.000 1.133 438 W HN 0.627 nan 8.180 nan 0.000 0.592 439 H N 1.271 120.315 119.070 -0.043 0.000 3.013 439 H HA 0.340 4.896 4.556 -0.000 0.000 0.326 439 H C -1.257 174.091 175.328 0.033 0.000 0.973 439 H CA 0.054 56.017 56.048 -0.142 0.000 1.369 439 H CB 1.998 31.667 29.762 -0.155 0.000 1.598 439 H HN 0.523 nan 8.280 nan 0.000 0.518 440 S N 2.629 118.251 115.700 -0.131 0.000 2.880 440 S HA 0.891 5.360 4.470 -0.000 0.000 0.308 440 S C -1.627 172.929 174.600 -0.073 0.000 1.195 440 S CA 0.067 58.294 58.200 0.045 0.000 0.866 440 S CB 1.737 65.076 63.200 0.233 0.000 1.254 440 S HN 0.814 nan 8.310 nan 0.000 0.571 441 A N 0.142 123.040 122.820 0.129 0.000 2.574 441 A HA 0.865 5.184 4.320 -0.000 0.000 0.297 441 A C -0.509 177.175 177.584 0.168 0.000 1.062 441 A CA -0.050 51.936 52.037 -0.084 0.000 0.686 441 A CB 0.964 19.888 19.000 -0.126 0.000 1.285 441 A HN 1.324 nan 8.150 nan 0.000 0.403 442 A N 0.357 123.206 122.820 0.047 0.000 2.242 442 A HA 0.874 5.194 4.320 -0.000 0.000 0.304 442 A C 0.102 177.780 177.584 0.156 0.000 1.100 442 A CA -0.256 51.889 52.037 0.179 0.000 0.860 442 A CB 0.530 19.636 19.000 0.177 0.000 1.168 442 A HN 1.075 nan 8.150 nan 0.000 0.503 443 T N 0.780 115.444 114.554 0.182 0.000 2.949 443 T HA 0.601 4.951 4.350 -0.000 0.000 0.300 443 T C -0.407 174.373 174.700 0.133 0.000 0.988 443 T CA 0.149 62.370 62.100 0.202 0.000 0.993 443 T CB 1.201 70.214 68.868 0.241 0.000 0.984 443 T HN 1.102 nan 8.240 nan 0.000 0.442 444 A N 3.473 126.386 122.820 0.156 0.000 2.312 444 A HA 0.870 5.190 4.320 -0.000 0.000 0.326 444 A C -0.615 177.071 177.584 0.170 0.000 1.172 444 A CA -0.601 51.524 52.037 0.146 0.000 0.821 444 A CB 0.268 19.391 19.000 0.205 0.000 1.166 444 A HN 0.758 nan 8.150 nan 0.000 0.493 445 I N 1.593 122.222 120.570 0.100 0.000 2.436 445 I HA 0.365 4.535 4.170 -0.000 0.000 0.289 445 I C -1.193 174.925 176.117 0.000 0.000 1.010 445 I CA 0.062 61.443 61.300 0.135 0.000 1.098 445 I CB 1.431 39.522 38.000 0.151 0.000 1.266 445 I HN 0.591 nan 8.210 nan 0.000 0.434 446 Y N 4.496 124.829 120.300 0.054 0.000 2.364 446 Y HA 0.647 5.197 4.550 -0.000 0.000 0.340 446 Y C -0.167 175.663 175.900 -0.117 0.000 0.975 446 Y CA -0.402 57.725 58.100 0.045 0.000 1.089 446 Y CB 1.799 40.354 38.460 0.157 0.000 1.192 446 Y HN 0.502 nan 8.280 nan 0.000 0.454 447 c N 3.054 121.510 118.600 -0.241 0.000 2.889 447 c HA 0.460 5.030 4.570 -0.000 0.000 0.307 447 c C -0.446 172.998 174.090 -1.077 0.000 1.251 447 c CA -1.244 54.637 56.329 -0.746 0.000 1.593 447 c CB 1.672 43.898 42.510 -0.472 0.000 2.104 447 c HN 0.761 nan 8.230 nan 0.000 0.476 448 L N 3.811 124.111 121.223 -1.538 0.000 2.500 448 L HA 0.479 4.819 4.340 -0.000 0.000 0.272 448 L C -0.079 176.521 176.870 -0.451 0.000 1.149 448 L CA 1.066 55.296 54.840 -1.016 0.000 0.897 448 L CB -0.130 41.458 42.059 -0.785 0.000 1.178 448 L HN 0.793 nan 8.230 nan 0.000 0.473 449 M N 4.823 124.271 119.600 -0.255 0.000 2.234 449 M HA 0.700 5.180 4.480 -0.000 0.000 0.267 449 M C 0.039 176.307 176.300 -0.053 0.000 1.022 449 M CA -0.081 55.138 55.300 -0.134 0.000 0.993 449 M CB 1.302 33.825 32.600 -0.129 0.000 1.836 449 M HN 0.791 nan 8.290 nan 0.000 0.479 450 G N 2.794 111.578 108.800 -0.028 0.000 2.593 450 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.237 450 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.237 450 G C -0.586 174.334 174.900 0.034 0.000 1.312 450 G CA -0.078 45.024 45.100 0.002 0.000 0.896 450 G HN 1.742 nan 8.290 nan 0.000 0.574 451 S N -0.963 114.762 115.700 0.041 0.000 2.715 451 S HA 1.056 5.526 4.470 -0.000 0.000 0.307 451 S C 0.817 175.456 174.600 0.065 0.000 1.119 451 S CA 0.711 58.949 58.200 0.063 0.000 0.937 451 S CB 1.763 64.992 63.200 0.048 0.000 1.150 451 S HN 3.049 nan 8.310 nan 0.000 0.521 452 G N 0.306 109.153 108.800 0.079 0.000 2.418 452 G HA2 0.144 4.104 3.960 -0.000 0.000 0.206 452 G HA3 0.144 4.104 3.960 -0.000 0.000 0.206 452 G C -1.565 173.395 174.900 0.099 0.000 1.202 452 G CA -0.137 45.006 45.100 0.072 0.000 1.061 452 G HN 1.250 nan 8.290 nan 0.000 0.563 453 Q N -0.257 119.597 119.800 0.089 0.000 2.387 453 Q HA 0.698 5.038 4.340 -0.000 0.000 0.273 453 Q C -0.233 175.837 176.000 0.117 0.000 1.089 453 Q CA -1.058 54.810 55.803 0.107 0.000 0.824 453 Q CB 2.552 31.338 28.738 0.081 0.000 1.367 453 Q HN 1.268 nan 8.270 nan 0.000 0.443 454 L N 2.135 123.443 121.223 0.142 0.000 2.513 454 L HA -0.099 4.241 4.340 -0.000 0.000 0.272 454 L C 0.049 177.014 176.870 0.158 0.000 1.187 454 L CA -0.089 54.851 54.840 0.168 0.000 0.895 454 L CB 0.278 42.436 42.059 0.166 0.000 1.147 454 L HN 0.617 nan 8.230 nan 0.000 0.483 455 L N 5.281 126.613 121.223 0.182 0.000 2.286 455 L HA 0.222 4.562 4.340 -0.000 0.000 0.203 455 L C -0.078 176.981 176.870 0.316 0.000 1.068 455 L CA 0.872 55.809 54.840 0.163 0.000 0.811 455 L CB -0.422 41.669 42.059 0.054 0.000 0.989 455 L HN 0.612 nan 8.230 nan 0.000 0.467 456 W N 1.009 122.388 121.300 0.133 0.000 2.936 456 W HA 0.310 4.970 4.660 -0.000 0.000 0.338 456 W C -0.204 176.442 176.519 0.210 0.000 1.121 456 W CA -1.707 55.715 57.345 0.128 0.000 1.209 456 W CB 1.113 30.623 29.460 0.084 0.000 1.420 456 W HN 0.066 nan 8.180 nan 0.000 0.516 457 D N 0.546 121.039 120.400 0.155 0.000 2.466 457 D HA 0.509 5.149 4.640 -0.000 0.000 0.262 457 D C -0.832 175.473 176.300 0.007 0.000 1.177 457 D CA -0.204 53.852 54.000 0.094 0.000 1.035 457 D CB 1.435 42.231 40.800 -0.007 0.000 1.105 457 D HN 0.106 nan 8.370 nan 0.000 0.551 458 T N -0.163 114.426 114.554 0.059 0.000 2.848 458 T HA 0.463 4.813 4.350 -0.000 0.000 0.285 458 T C -0.064 174.630 174.700 -0.010 0.000 0.995 458 T CA -0.771 61.349 62.100 0.033 0.000 0.970 458 T CB 1.424 70.394 68.868 0.170 0.000 0.976 458 T HN 0.482 nan 8.240 nan 0.000 0.441 459 V N 0.737 120.619 119.914 -0.053 0.000 2.994 459 V HA 0.742 4.862 4.120 -0.000 0.000 0.318 459 V C 1.229 177.325 176.094 0.004 0.000 1.085 459 V CA -0.375 61.907 62.300 -0.030 0.000 0.998 459 V CB 1.360 33.144 31.823 -0.065 0.000 1.063 459 V HN 0.936 nan 8.190 nan 0.000 0.447 460 T N -1.958 112.618 114.554 0.036 0.000 3.035 460 T HA 0.262 4.612 4.350 -0.000 0.000 0.259 460 T C 1.682 176.410 174.700 0.046 0.000 1.078 460 T CA 1.341 63.490 62.100 0.082 0.000 1.132 460 T CB -0.229 68.761 68.868 0.204 0.000 0.900 460 T HN 2.493 nan 8.240 nan 0.000 0.480 461 G N 0.818 109.628 108.800 0.017 0.000 2.189 461 G HA2 -0.246 3.713 3.960 -0.000 0.000 0.267 461 G HA3 -0.246 3.713 3.960 -0.000 0.000 0.267 461 G C 0.137 175.031 174.900 -0.010 0.000 0.975 461 G CA 0.215 45.308 45.100 -0.011 0.000 0.644 461 G HN 0.766 nan 8.290 nan 0.000 0.537 462 V N 1.551 121.480 119.914 0.026 0.000 2.432 462 V HA 0.462 4.581 4.120 -0.000 0.000 0.271 462 V C 0.116 176.220 176.094 0.016 0.000 1.046 462 V CA -0.334 61.966 62.300 0.000 0.000 0.945 462 V CB 1.715 33.497 31.823 -0.069 0.000 0.992 462 V HN 0.363 nan 8.190 nan 0.000 0.471 463 D N 4.874 125.281 120.400 0.011 0.000 2.329 463 D HA 0.303 4.943 4.640 -0.000 0.000 0.232 463 D C 0.746 177.076 176.300 0.050 0.000 1.088 463 D CA -0.397 53.614 54.000 0.018 0.000 0.835 463 D CB 1.565 42.373 40.800 0.014 0.000 1.078 463 D HN 0.465 nan 8.370 nan 0.000 0.495 464 M N 2.631 122.241 119.600 0.017 0.000 2.630 464 M HA 0.001 4.481 4.480 -0.000 0.000 0.254 464 M C 1.651 178.004 176.300 0.088 0.000 1.092 464 M CA 0.325 55.638 55.300 0.023 0.000 1.087 464 M CB 0.176 32.621 32.600 -0.259 0.000 1.453 464 M HN 0.477 nan 8.290 nan 0.000 0.509 465 A N 0.487 123.342 122.820 0.057 0.000 2.067 465 A HA 0.159 4.479 4.320 -0.000 0.000 0.217 465 A C 1.240 178.881 177.584 0.094 0.000 1.156 465 A CA 0.406 52.482 52.037 0.063 0.000 0.683 465 A CB -0.147 18.872 19.000 0.032 0.000 0.808 465 A HN 0.343 nan 8.150 nan 0.000 0.455 466 L N 0.000 121.283 121.223 0.100 0.000 2.949 466 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 466 L CA 0.000 54.885 54.840 0.075 0.000 0.813 466 L CB 0.000 42.087 42.059 0.046 0.000 0.961 466 L HN 0.000 nan 8.230 nan 0.000 0.502