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 3k3a_1_P 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 0.000 177.199 177.300 -0.169 0.000 1.155 78 P CA 0.000 63.044 63.100 -0.093 0.000 0.800 78 P CB 0.000 31.654 31.700 -0.077 0.000 0.726 79 E N -0.279 119.835 120.200 -0.144 0.000 2.378 79 E HA 0.362 4.712 4.350 -0.000 0.000 0.265 79 E C -0.770 175.765 176.600 -0.107 0.000 0.932 79 E CA -0.392 55.885 56.400 -0.204 0.000 0.795 79 E CB 1.185 30.849 29.700 -0.059 0.000 1.296 79 E HN 0.402 nan 8.360 nan 0.000 0.438 80 W N 0.511 121.839 121.300 0.047 0.000 2.158 80 W HA 0.137 4.797 4.660 -0.000 0.000 0.339 80 W C 1.142 177.632 176.519 -0.048 0.000 1.294 80 W CA 0.083 57.401 57.345 -0.045 0.000 1.231 80 W CB 0.412 29.784 29.460 -0.146 0.000 1.143 80 W HN 0.132 nan 8.180 nan 0.000 0.571 81 T N 1.999 116.629 114.554 0.127 0.000 2.928 81 T HA 0.483 4.832 4.350 -0.000 0.000 0.284 81 T C -1.306 173.249 174.700 -0.243 0.000 1.008 81 T CA -0.261 61.867 62.100 0.047 0.000 1.057 81 T CB 0.355 69.261 68.868 0.064 0.000 1.018 81 T HN 0.261 nan 8.240 nan 0.000 0.493 82 Y N 2.410 122.680 120.300 -0.050 0.000 2.553 82 Y HA 0.463 5.013 4.550 -0.000 0.000 0.347 82 Y C -1.984 173.780 175.900 -0.228 0.000 1.019 82 Y CA -2.393 55.592 58.100 -0.191 0.000 1.032 82 Y CB 1.643 40.017 38.460 -0.144 0.000 1.284 82 Y HN 0.511 nan 8.280 nan 0.000 0.466 83 P HA 0.159 nan 4.420 nan 0.000 0.264 83 P C -0.876 176.394 177.300 -0.049 0.000 1.193 83 P CA 0.083 63.081 63.100 -0.169 0.000 0.763 83 P CB 1.024 32.535 31.700 -0.315 0.000 0.810 84 R N 1.612 122.112 120.500 -0.000 0.000 2.843 84 R HA 0.540 4.879 4.340 -0.000 0.000 0.232 84 R C -0.128 176.183 176.300 0.017 0.000 1.305 84 R CA -1.199 54.904 56.100 0.005 0.000 1.096 84 R CB -0.072 30.237 30.300 0.014 0.000 1.455 84 R HN 0.248 nan 8.270 nan 0.000 0.520 85 L N 1.082 122.315 121.223 0.017 0.000 2.490 85 L HA 0.097 4.437 4.340 -0.000 0.000 0.274 85 L C 0.030 176.924 176.870 0.040 0.000 1.201 85 L CA 0.665 55.524 54.840 0.031 0.000 0.869 85 L CB 0.519 42.593 42.059 0.025 0.000 1.123 85 L HN 0.595 nan 8.230 nan 0.000 0.484 86 S N 1.384 117.120 115.700 0.061 0.000 2.584 86 S HA 0.141 4.611 4.470 -0.000 0.000 0.270 86 S C 0.142 174.769 174.600 0.045 0.000 1.346 86 S CA -0.838 57.397 58.200 0.059 0.000 1.018 86 S CB 0.374 63.630 63.200 0.093 0.000 0.899 86 S HN 0.698 nan 8.310 nan 0.000 0.542 87 c N 3.174 121.788 118.600 0.023 0.000 2.689 87 c HA 0.259 4.828 4.570 -0.000 0.000 0.409 87 c C -1.797 172.311 174.090 0.030 0.000 1.293 87 c CA -1.084 55.253 56.329 0.013 0.000 2.136 87 c CB -0.972 41.530 42.510 -0.014 0.000 2.719 87 c HN 0.607 nan 8.230 nan 0.000 0.644 88 P HA 0.399 nan 4.420 nan 0.000 0.265 88 P C 0.021 177.345 177.300 0.040 0.000 1.187 88 P CA 1.029 64.153 63.100 0.040 0.000 0.766 88 P CB 0.191 31.906 31.700 0.025 0.000 0.820 89 G N 0.139 108.983 108.800 0.074 0.000 2.358 89 G HA2 0.370 4.330 3.960 -0.000 0.000 0.301 89 G HA3 0.370 4.330 3.960 -0.000 0.000 0.301 89 G C -0.406 174.599 174.900 0.175 0.000 1.539 89 G CA -0.228 44.924 45.100 0.087 0.000 0.893 89 G HN 0.418 nan 8.290 nan 0.000 0.636 90 S N -1.552 114.268 115.700 0.201 0.000 2.960 90 S HA 0.592 5.062 4.470 -0.000 0.000 0.256 90 S C 0.263 175.115 174.600 0.421 0.000 1.017 90 S CA 0.559 58.953 58.200 0.323 0.000 1.144 90 S CB 1.008 64.327 63.200 0.198 0.000 1.109 90 S HN 1.412 nan 8.310 nan 0.000 0.638 91 T N 1.102 115.841 114.554 0.310 0.000 2.982 91 T HA 0.634 4.984 4.350 -0.000 0.000 0.321 91 T C -1.836 172.981 174.700 0.194 0.000 1.229 91 T CA -0.398 61.888 62.100 0.309 0.000 1.044 91 T CB 0.729 69.733 68.868 0.227 0.000 1.184 91 T HN 0.070 nan 8.240 nan 0.000 0.477 92 F N 3.323 123.155 119.950 -0.196 0.000 2.389 92 F HA 0.606 5.133 4.527 -0.000 0.000 0.337 92 F C 0.905 176.719 175.800 0.025 0.000 1.112 92 F CA -0.340 57.540 58.000 -0.200 0.000 1.192 92 F CB 1.229 40.049 39.000 -0.299 0.000 1.185 92 F HN 0.396 nan 8.300 nan 0.000 0.552 93 Q N 1.118 121.007 119.800 0.149 0.000 2.484 93 Q HA 0.245 4.585 4.340 -0.000 0.000 0.285 93 Q C -0.902 175.162 176.000 0.107 0.000 1.097 93 Q CA -1.213 54.702 55.803 0.186 0.000 0.802 93 Q CB 2.483 31.255 28.738 0.056 0.000 1.444 93 Q HN 0.526 nan 8.270 nan 0.000 0.429 94 K N 0.359 120.732 120.400 -0.045 0.000 2.416 94 K HA 0.270 4.590 4.320 -0.000 0.000 0.283 94 K C 0.107 176.504 176.600 -0.339 0.000 1.037 94 K CA 0.499 56.404 56.287 -0.636 0.000 0.995 94 K CB 0.454 32.765 32.500 -0.315 0.000 0.938 94 K HN 0.691 nan 8.250 nan 0.000 0.475 95 A N 4.785 127.378 122.820 -0.378 0.000 1.969 95 A HA 0.239 4.559 4.320 -0.000 0.000 0.205 95 A C -0.208 177.306 177.584 -0.117 0.000 1.364 95 A CA 0.185 52.113 52.037 -0.182 0.000 0.756 95 A CB 0.191 19.103 19.000 -0.147 0.000 0.988 95 A HN 0.608 nan 8.150 nan 0.000 0.490 96 L N -1.507 119.645 121.223 -0.118 0.000 2.582 96 L HA 0.728 5.068 4.340 -0.000 0.000 0.257 96 L C -2.069 174.773 176.870 -0.045 0.000 0.974 96 L CA -0.587 54.221 54.840 -0.054 0.000 0.851 96 L CB 2.124 44.170 42.059 -0.022 0.000 1.424 96 L HN 0.267 nan 8.230 nan 0.000 0.412 97 L N 4.266 125.481 121.223 -0.013 0.000 2.356 97 L HA 0.687 5.027 4.340 -0.000 0.000 0.277 97 L C -1.491 175.399 176.870 0.033 0.000 0.996 97 L CA -0.274 54.573 54.840 0.010 0.000 0.822 97 L CB 1.679 43.744 42.059 0.011 0.000 1.256 97 L HN 0.479 nan 8.230 nan 0.000 0.413 98 I N 4.288 124.888 120.570 0.050 0.000 2.347 98 I HA 0.277 4.446 4.170 -0.000 0.000 0.283 98 I C 0.021 176.210 176.117 0.120 0.000 1.058 98 I CA -0.030 61.325 61.300 0.093 0.000 1.202 98 I CB 0.783 38.851 38.000 0.113 0.000 1.386 98 I HN 0.673 nan 8.210 nan 0.000 0.475 99 S N 8.431 124.181 115.700 0.082 0.000 2.516 99 S HA 0.472 4.942 4.470 -0.000 0.000 0.268 99 S C -1.730 172.848 174.600 -0.038 0.000 1.251 99 S CA -1.229 57.010 58.200 0.066 0.000 1.153 99 S CB 0.886 64.109 63.200 0.038 0.000 1.009 99 S HN 0.273 nan 8.310 nan 0.000 0.479 100 P HA 0.034 nan 4.420 nan 0.000 0.231 100 P C 0.723 177.838 177.300 -0.310 0.000 1.168 100 P CA 0.610 63.650 63.100 -0.100 0.000 0.779 100 P CB 0.010 31.575 31.700 -0.225 0.000 0.844 101 H N -0.919 118.067 119.070 -0.139 0.000 2.547 101 H HA 0.191 4.747 4.556 -0.000 0.000 0.266 101 H C 1.562 176.700 175.328 -0.316 0.000 0.988 101 H CA 0.357 56.234 56.048 -0.285 0.000 1.147 101 H CB 0.018 29.508 29.762 -0.452 0.000 1.365 101 H HN 0.013 nan 8.280 nan 0.000 0.589 102 R N 0.317 120.567 120.500 -0.417 0.000 2.341 102 R HA -0.064 4.276 4.340 -0.000 0.000 0.213 102 R C 0.288 176.177 176.300 -0.686 0.000 1.082 102 R CA 0.534 56.255 56.100 -0.633 0.000 1.017 102 R CB -0.204 29.509 30.300 -0.978 0.000 0.860 102 R HN 0.288 nan 8.270 nan 0.000 0.473 103 F N -2.448 117.465 119.950 -0.062 0.000 2.798 103 F HA 0.315 4.841 4.527 -0.000 0.000 0.328 103 F C 1.539 177.290 175.800 -0.080 0.000 1.098 103 F CA -0.534 57.425 58.000 -0.069 0.000 1.172 103 F CB 0.256 39.205 39.000 -0.085 0.000 1.072 103 F HN -0.153 nan 8.300 nan 0.000 0.555 104 G N 0.734 109.544 108.800 0.017 0.000 3.782 104 G HA2 0.292 4.252 3.960 -0.000 0.000 0.288 104 G HA3 0.292 4.252 3.960 -0.000 0.000 0.288 104 G C -0.191 174.685 174.900 -0.040 0.000 1.300 104 G CA -0.212 44.865 45.100 -0.038 0.000 1.261 104 G HN 0.104 nan 8.290 nan 0.000 0.591 105 E N -0.481 119.727 120.200 0.014 0.000 2.343 105 E HA 0.309 4.659 4.350 -0.000 0.000 0.269 105 E C 1.383 178.005 176.600 0.036 0.000 1.047 105 E CA -0.298 56.121 56.400 0.031 0.000 0.874 105 E CB 0.972 30.696 29.700 0.039 0.000 1.033 105 E HN -0.024 nan 8.360 nan 0.000 0.409 106 T N 2.243 116.827 114.554 0.049 0.000 2.653 106 T HA -0.218 4.131 4.350 -0.000 0.000 0.267 106 T C 1.251 175.971 174.700 0.034 0.000 1.037 106 T CA 1.502 63.629 62.100 0.046 0.000 1.159 106 T CB -0.063 68.838 68.868 0.055 0.000 0.859 106 T HN 0.339 nan 8.240 nan 0.000 0.449 107 K N 0.850 121.271 120.400 0.035 0.000 2.486 107 K HA 0.139 4.459 4.320 -0.000 0.000 0.194 107 K C 1.280 177.898 176.600 0.030 0.000 1.033 107 K CA 0.153 56.458 56.287 0.029 0.000 1.004 107 K CB -0.270 32.248 32.500 0.030 0.000 0.798 107 K HN 0.418 nan 8.250 nan 0.000 0.495 108 G N 0.993 109.814 108.800 0.035 0.000 2.532 108 G HA2 0.169 4.129 3.960 -0.000 0.000 0.291 108 G HA3 0.169 4.129 3.960 -0.000 0.000 0.291 108 G C 0.004 174.918 174.900 0.024 0.000 1.349 108 G CA -0.485 44.639 45.100 0.040 0.000 1.038 108 G HN 0.087 nan 8.290 nan 0.000 0.518 109 N N -0.445 118.265 118.700 0.017 0.000 2.547 109 N HA 0.234 4.974 4.740 -0.000 0.000 0.285 109 N C -0.672 174.828 175.510 -0.017 0.000 1.600 109 N CA -0.179 52.869 53.050 -0.002 0.000 0.872 109 N CB 1.271 39.752 38.487 -0.010 0.000 1.412 109 N HN 0.256 nan 8.380 nan 0.000 0.489 110 S N 0.013 115.710 115.700 -0.006 0.000 2.677 110 S HA 0.807 5.277 4.470 -0.000 0.000 0.304 110 S C -0.233 174.359 174.600 -0.014 0.000 1.108 110 S CA -0.688 57.497 58.200 -0.026 0.000 0.944 110 S CB 2.413 65.596 63.200 -0.028 0.000 1.127 110 S HN 0.226 nan 8.310 nan 0.000 0.511 111 A N 2.843 125.645 122.820 -0.030 0.000 3.030 111 A HA 0.553 4.873 4.320 -0.000 0.000 0.335 111 A C -2.912 174.646 177.584 -0.044 0.000 1.089 111 A CA -1.487 50.537 52.037 -0.021 0.000 0.807 111 A CB 0.157 19.151 19.000 -0.010 0.000 1.099 111 A HN 0.459 nan 8.150 nan 0.000 0.474 112 P HA 0.230 nan 4.420 nan 0.000 0.271 112 P C -0.196 177.046 177.300 -0.097 0.000 1.216 112 P CA 0.075 63.082 63.100 -0.154 0.000 0.776 112 P CB 1.112 32.590 31.700 -0.370 0.000 0.881 113 L N 3.340 124.509 121.223 -0.091 0.000 2.395 113 L HA 0.292 4.632 4.340 -0.000 0.000 0.269 113 L C 0.995 177.914 176.870 0.082 0.000 1.133 113 L CA -0.751 54.081 54.840 -0.013 0.000 0.812 113 L CB 0.326 42.330 42.059 -0.092 0.000 1.125 113 L HN 0.269 nan 8.230 nan 0.000 0.452 114 I N 4.369 125.039 120.570 0.167 0.000 2.396 114 I HA 0.175 4.345 4.170 -0.000 0.000 0.289 114 I C -0.022 176.240 176.117 0.242 0.000 1.056 114 I CA 0.033 61.482 61.300 0.248 0.000 1.365 114 I CB 0.593 38.751 38.000 0.264 0.000 1.407 114 I HN 0.443 nan 8.210 nan 0.000 0.509 115 I N 4.892 125.603 120.570 0.235 0.000 3.343 115 I HA 0.748 4.918 4.170 -0.000 0.000 0.315 115 I C -0.507 175.716 176.117 0.176 0.000 1.153 115 I CA -0.764 60.632 61.300 0.160 0.000 0.952 115 I CB 1.991 40.015 38.000 0.039 0.000 1.287 115 I HN 0.434 nan 8.210 nan 0.000 0.472 116 R N -0.325 120.249 120.500 0.123 0.000 2.826 116 R HA 0.326 4.666 4.340 -0.000 0.000 0.269 116 R C -1.214 175.155 176.300 0.114 0.000 1.031 116 R CA -0.945 55.211 56.100 0.093 0.000 0.900 116 R CB 1.286 31.648 30.300 0.104 0.000 1.318 116 R HN 0.782 nan 8.270 nan 0.000 0.447 117 E N 0.596 120.871 120.200 0.125 0.000 2.199 117 E HA -0.168 4.181 4.350 -0.000 0.000 0.208 117 E C -2.418 174.367 176.600 0.308 0.000 1.310 117 E CA 0.525 57.082 56.400 0.262 0.000 0.709 117 E CB -1.059 28.809 29.700 0.280 0.000 1.127 117 E HN 0.223 nan 8.360 nan 0.000 0.354 118 P HA 0.339 nan 4.420 nan 0.000 0.272 118 P C -0.193 177.154 177.300 0.078 0.000 1.240 118 P CA -0.086 63.127 63.100 0.189 0.000 0.791 118 P CB 0.486 32.386 31.700 0.332 0.000 0.978 119 F N -2.125 117.634 119.950 -0.318 0.000 2.804 119 F HA 0.588 5.115 4.527 -0.000 0.000 0.320 119 F C -2.197 173.377 175.800 -0.376 0.000 1.135 119 F CA -1.158 56.191 58.000 -1.086 0.000 0.947 119 F CB 0.139 38.633 39.000 -0.842 0.000 1.260 119 F HN 0.072 nan 8.300 nan 0.000 0.447 120 I N 2.317 122.715 120.570 -0.288 0.000 2.569 120 I HA 0.879 5.048 4.170 -0.000 0.000 0.296 120 I C -0.543 175.640 176.117 0.110 0.000 1.028 120 I CA -1.092 60.075 61.300 -0.222 0.000 1.082 120 I CB 2.034 39.515 38.000 -0.864 0.000 1.264 120 I HN 1.029 nan 8.210 nan 0.000 0.429 121 A N 4.414 127.452 122.820 0.363 0.000 2.486 121 A HA 0.832 5.152 4.320 -0.000 0.000 0.300 121 A C -1.411 176.530 177.584 0.594 0.000 1.048 121 A CA -0.432 51.929 52.037 0.539 0.000 0.696 121 A CB 1.544 20.979 19.000 0.725 0.000 1.278 121 A HN 0.746 nan 8.150 nan 0.000 0.405 122 c N 0.788 119.657 118.600 0.449 0.000 2.563 122 c HA 0.910 5.480 4.570 -0.000 0.000 0.314 122 c C 1.018 175.160 174.090 0.087 0.000 1.199 122 c CA -0.083 56.455 56.329 0.349 0.000 1.564 122 c CB 1.367 44.047 42.510 0.284 0.000 2.173 122 c HN 1.217 nan 8.230 nan 0.000 0.485 123 G N 1.562 110.327 108.800 -0.058 0.000 2.887 123 G HA2 0.597 4.557 3.960 -0.000 0.000 0.277 123 G HA3 0.597 4.557 3.960 -0.000 0.000 0.277 123 G C -2.051 172.691 174.900 -0.264 0.000 1.346 123 G CA -0.726 44.078 45.100 -0.495 0.000 1.058 123 G HN 0.425 nan 8.290 nan 0.000 0.535 124 P HA 0.019 nan 4.420 nan 0.000 0.220 124 P C 1.138 178.395 177.300 -0.072 0.000 1.148 124 P CA 1.345 64.366 63.100 -0.132 0.000 0.803 124 P CB 0.177 31.811 31.700 -0.110 0.000 0.782 125 K N -2.235 118.121 120.400 -0.074 0.000 2.391 125 K HA 0.264 4.584 4.320 -0.000 0.000 0.197 125 K C 0.764 177.385 176.600 0.034 0.000 1.087 125 K CA -0.042 56.240 56.287 -0.008 0.000 1.012 125 K CB 0.870 33.372 32.500 0.003 0.000 0.925 125 K HN -0.029 nan 8.250 nan 0.000 0.547 126 E N 0.480 120.722 120.200 0.070 0.000 2.331 126 E HA 0.318 4.668 4.350 -0.000 0.000 0.275 126 E C -1.573 175.149 176.600 0.202 0.000 0.895 126 E CA -0.924 55.552 56.400 0.128 0.000 0.753 126 E CB 2.326 32.123 29.700 0.163 0.000 1.216 126 E HN 0.146 nan 8.360 nan 0.000 0.434 127 c N 3.540 122.227 118.600 0.145 0.000 2.298 127 c HA 0.465 5.035 4.570 -0.000 0.000 0.323 127 c C -0.182 173.926 174.090 0.030 0.000 1.284 127 c CA -0.639 55.786 56.329 0.159 0.000 1.577 127 c CB 0.216 42.805 42.510 0.132 0.000 2.249 127 c HN 0.508 nan 8.230 nan 0.000 0.497 128 K N 1.851 122.232 120.400 -0.032 0.000 2.159 128 K HA 0.298 4.618 4.320 -0.000 0.000 0.266 128 K C -0.335 175.971 176.600 -0.490 0.000 0.975 128 K CA -0.316 55.710 56.287 -0.434 0.000 0.865 128 K CB 1.045 32.964 32.500 -0.969 0.000 1.087 128 K HN 0.798 nan 8.250 nan 0.000 0.446 129 H N 4.059 122.763 119.070 -0.610 0.000 2.690 129 H HA 0.210 4.765 4.556 -0.000 0.000 0.289 129 H C -1.042 173.889 175.328 -0.662 0.000 1.089 129 H CA -0.721 55.034 56.048 -0.488 0.000 1.299 129 H CB 0.281 29.871 29.762 -0.287 0.000 1.405 129 H HN 0.341 nan 8.280 nan 0.000 0.463 130 F N 2.963 122.596 119.950 -0.529 0.000 2.440 130 F HA 0.638 5.165 4.527 -0.000 0.000 0.328 130 F C 0.293 175.664 175.800 -0.715 0.000 1.070 130 F CA -0.252 57.273 58.000 -0.791 0.000 1.011 130 F CB 1.840 39.985 39.000 -1.425 0.000 1.226 130 F HN 0.607 nan 8.300 nan 0.000 0.491 131 A N 1.325 123.974 122.820 -0.285 0.000 2.610 131 A HA 0.726 5.046 4.320 -0.000 0.000 0.291 131 A C -1.934 175.622 177.584 -0.046 0.000 1.086 131 A CA -0.800 51.148 52.037 -0.148 0.000 0.677 131 A CB 1.164 20.041 19.000 -0.206 0.000 1.278 131 A HN 0.675 nan 8.150 nan 0.000 0.414 132 L N 1.745 122.986 121.223 0.030 0.000 2.264 132 L HA 0.436 4.776 4.340 -0.000 0.000 0.287 132 L C 0.551 177.406 176.870 -0.025 0.000 1.039 132 L CA -0.308 54.547 54.840 0.025 0.000 0.829 132 L CB 1.268 43.375 42.059 0.079 0.000 1.211 132 L HN 0.792 nan 8.230 nan 0.000 0.427 133 T N 0.695 115.216 114.554 -0.056 0.000 2.913 133 T HA 0.178 4.528 4.350 -0.000 0.000 0.287 133 T C 0.921 175.637 174.700 0.027 0.000 1.008 133 T CA -0.256 61.829 62.100 -0.025 0.000 1.067 133 T CB 0.539 69.325 68.868 -0.136 0.000 0.996 133 T HN 0.501 nan 8.240 nan 0.000 0.513 134 H N 2.941 122.121 119.070 0.182 0.000 2.526 134 H HA 0.074 4.630 4.556 -0.000 0.000 0.274 134 H C -0.284 175.235 175.328 0.318 0.000 0.999 134 H CA 0.080 56.275 56.048 0.245 0.000 1.157 134 H CB -0.067 29.828 29.762 0.222 0.000 1.407 134 H HN 0.806 nan 8.280 nan 0.000 0.568 135 Y N -0.069 120.369 120.300 0.230 0.000 3.305 135 Y HA -0.213 4.337 4.550 -0.000 0.000 0.209 135 Y C -0.204 175.773 175.900 0.129 0.000 1.354 135 Y CA 0.313 58.527 58.100 0.190 0.000 1.392 135 Y CB -1.386 37.146 38.460 0.120 0.000 1.446 135 Y HN 0.399 nan 8.280 nan 0.000 0.553 136 A N -0.212 122.784 122.820 0.293 0.000 2.606 136 A HA 1.017 5.337 4.320 -0.000 0.000 0.293 136 A C -1.010 176.713 177.584 0.231 0.000 1.082 136 A CA -0.195 52.013 52.037 0.286 0.000 0.685 136 A CB 1.261 20.478 19.000 0.362 0.000 1.284 136 A HN 1.276 nan 8.150 nan 0.000 0.408 137 A N 0.088 123.041 122.820 0.220 0.000 2.479 137 A HA 0.823 5.143 4.320 -0.000 0.000 0.296 137 A C -0.920 176.768 177.584 0.173 0.000 1.121 137 A CA -0.510 51.617 52.037 0.151 0.000 0.743 137 A CB 1.615 20.670 19.000 0.092 0.000 1.323 137 A HN 0.843 nan 8.150 nan 0.000 0.415 138 Q N 1.102 120.938 119.800 0.060 0.000 2.331 138 Q HA 0.485 4.825 4.340 -0.000 0.000 0.267 138 Q C -2.693 173.289 176.000 -0.030 0.000 1.006 138 Q CA -2.120 53.659 55.803 -0.040 0.000 0.818 138 Q CB 2.291 30.730 28.738 -0.499 0.000 1.276 138 Q HN 0.536 nan 8.270 nan 0.000 0.450 139 P HA 0.373 nan 4.420 nan 0.000 0.282 139 P C -0.674 176.664 177.300 0.063 0.000 1.249 139 P CA 0.069 63.231 63.100 0.103 0.000 0.806 139 P CB 1.744 33.486 31.700 0.069 0.000 0.984 140 G N 0.128 108.906 108.800 -0.035 0.000 2.753 140 G HA2 0.548 4.508 3.960 -0.000 0.000 0.303 140 G HA3 0.548 4.508 3.960 -0.000 0.000 0.303 140 G C -0.269 174.285 174.900 -0.578 0.000 1.242 140 G CA -0.181 44.809 45.100 -0.183 0.000 0.810 140 G HN 0.478 nan 8.290 nan 0.000 0.515 141 G N -1.676 106.796 108.800 -0.546 0.000 3.815 141 G HA2 0.340 4.300 3.960 -0.000 0.000 0.265 141 G HA3 0.340 4.300 3.960 -0.000 0.000 0.265 141 G C -0.361 174.089 174.900 -0.750 0.000 1.026 141 G CA 0.109 44.785 45.100 -0.708 0.000 0.868 141 G HN 0.333 nan 8.290 nan 0.000 0.476 142 Y N 0.569 120.760 120.300 -0.182 0.000 2.736 142 Y HA 0.352 4.902 4.550 -0.000 0.000 0.293 142 Y C 1.250 177.244 175.900 0.157 0.000 1.062 142 Y CA -1.300 56.803 58.100 0.006 0.000 1.247 142 Y CB 0.058 38.557 38.460 0.066 0.000 1.200 142 Y HN 0.081 nan 8.280 nan 0.000 0.552 143 Y N -0.382 120.004 120.300 0.145 0.000 2.256 143 Y HA -0.210 4.340 4.550 -0.000 0.000 0.288 143 Y C 1.253 177.205 175.900 0.087 0.000 1.155 143 Y CA 0.177 58.360 58.100 0.139 0.000 1.203 143 Y CB -0.669 37.881 38.460 0.150 0.000 0.980 143 Y HN 0.230 nan 8.280 nan 0.000 0.530 144 N N 0.301 119.135 118.700 0.224 0.000 2.452 144 N HA 0.265 5.005 4.740 -0.000 0.000 0.266 144 N C 0.962 176.531 175.510 0.098 0.000 1.209 144 N CA 1.263 54.390 53.050 0.128 0.000 0.929 144 N CB 0.344 38.886 38.487 0.092 0.000 1.063 144 N HN 0.484 nan 8.380 nan 0.000 0.472 145 G N 1.873 110.694 108.800 0.035 0.000 2.176 145 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.232 145 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.232 145 G C 0.856 175.665 174.900 -0.152 0.000 0.986 145 G CA 0.591 45.691 45.100 -0.001 0.000 0.643 145 G HN 0.751 nan 8.290 nan 0.000 0.522 146 T N -2.112 112.296 114.554 -0.243 0.000 3.113 146 T HA 0.229 4.578 4.350 -0.000 0.000 0.256 146 T C 1.853 176.277 174.700 -0.460 0.000 1.131 146 T CA 1.090 62.784 62.100 -0.677 0.000 1.074 146 T CB -0.016 68.714 68.868 -0.230 0.000 0.944 146 T HN 0.364 nan 8.240 nan 0.000 0.516 147 R N 0.806 121.122 120.500 -0.306 0.000 2.297 147 R HA 0.255 4.594 4.340 -0.000 0.000 0.197 147 R C 1.495 177.676 176.300 -0.198 0.000 0.943 147 R CA 0.172 56.005 56.100 -0.446 0.000 1.038 147 R CB -0.068 29.979 30.300 -0.421 0.000 0.957 147 R HN 0.526 nan 8.270 nan 0.000 0.484 148 G N -0.035 108.716 108.800 -0.083 0.000 2.588 148 G HA2 -0.008 3.952 3.960 -0.000 0.000 0.278 148 G HA3 -0.008 3.952 3.960 -0.000 0.000 0.278 148 G C -0.104 174.889 174.900 0.155 0.000 1.307 148 G CA -0.330 44.788 45.100 0.029 0.000 1.016 148 G HN -0.002 nan 8.290 nan 0.000 0.503 149 D N -0.928 119.534 120.400 0.104 0.000 3.194 149 D HA 0.083 4.723 4.640 -0.000 0.000 0.290 149 D C 0.723 177.046 176.300 0.038 0.000 1.280 149 D CA 0.379 54.442 54.000 0.106 0.000 1.058 149 D CB 0.486 41.315 40.800 0.048 0.000 1.241 149 D HN 0.250 nan 8.370 nan 0.000 0.421 150 R N 1.620 122.013 120.500 -0.180 0.000 2.233 150 R HA 0.406 4.745 4.340 -0.000 0.000 0.334 150 R C -0.540 175.653 176.300 -0.179 0.000 1.037 150 R CA -0.380 55.435 56.100 -0.475 0.000 0.920 150 R CB 0.629 30.144 30.300 -1.310 0.000 1.137 150 R HN 0.210 nan 8.270 nan 0.000 0.492 151 N N -0.405 118.347 118.700 0.087 0.000 2.629 151 N HA 0.218 4.957 4.740 -0.000 0.000 0.279 151 N C -0.162 175.497 175.510 0.249 0.000 1.344 151 N CA -1.158 51.983 53.050 0.152 0.000 0.789 151 N CB 1.179 39.765 38.487 0.165 0.000 1.508 151 N HN 0.068 nan 8.380 nan 0.000 0.516 152 K N -0.439 120.070 120.400 0.182 0.000 2.504 152 K HA 0.182 4.502 4.320 -0.000 0.000 0.195 152 K C 0.592 177.290 176.600 0.163 0.000 1.036 152 K CA 0.719 57.103 56.287 0.161 0.000 0.984 152 K CB -0.300 32.261 32.500 0.101 0.000 0.788 152 K HN 0.462 nan 8.250 nan 0.000 0.488 153 L N -0.405 120.937 121.223 0.200 0.000 2.609 153 L HA 0.137 4.477 4.340 -0.000 0.000 0.230 153 L C 0.709 177.877 176.870 0.496 0.000 1.087 153 L CA -0.378 54.607 54.840 0.242 0.000 0.874 153 L CB 0.276 42.418 42.059 0.138 0.000 1.114 153 L HN -0.056 nan 8.230 nan 0.000 0.488 154 R N 0.316 121.028 120.500 0.354 0.000 2.583 154 R HA 0.058 4.398 4.340 -0.000 0.000 0.274 154 R C -1.031 175.446 176.300 0.295 0.000 0.998 154 R CA 0.746 57.014 56.100 0.280 0.000 1.081 154 R CB 0.012 30.431 30.300 0.198 0.000 0.940 154 R HN 0.059 nan 8.270 nan 0.000 0.413 155 H N 1.657 120.810 119.070 0.137 0.000 2.894 155 H HA 0.311 4.867 4.556 -0.000 0.000 0.367 155 H C -1.336 173.986 175.328 -0.009 0.000 1.144 155 H CA -0.799 55.318 56.048 0.114 0.000 1.180 155 H CB 1.304 31.200 29.762 0.222 0.000 1.758 155 H HN 0.395 nan 8.280 nan 0.000 0.541 156 L N 4.104 125.383 121.223 0.093 0.000 2.319 156 L HA 0.434 4.774 4.340 -0.000 0.000 0.280 156 L C -0.848 176.041 176.870 0.031 0.000 1.099 156 L CA -0.080 54.801 54.840 0.069 0.000 0.828 156 L CB -0.373 41.743 42.059 0.094 0.000 1.150 156 L HN 0.598 nan 8.230 nan 0.000 0.442 157 I N 1.922 122.448 120.570 -0.075 0.000 3.042 157 I HA 0.930 5.100 4.170 -0.000 0.000 0.310 157 I C -0.527 175.502 176.117 -0.147 0.000 1.117 157 I CA -0.483 60.660 61.300 -0.262 0.000 1.003 157 I CB 2.196 39.792 38.000 -0.674 0.000 1.228 157 I HN 0.601 nan 8.210 nan 0.000 0.443 158 S N 2.523 118.068 115.700 -0.257 0.000 2.556 158 S HA 0.941 5.410 4.470 -0.000 0.000 0.271 158 S C -0.851 173.509 174.600 -0.399 0.000 1.135 158 S CA -0.237 57.705 58.200 -0.431 0.000 0.858 158 S CB 1.650 64.516 63.200 -0.556 0.000 1.114 158 S HN 1.821 nan 8.310 nan 0.000 0.468 159 V N -0.563 119.101 119.914 -0.417 0.000 3.078 159 V HA 0.685 4.805 4.120 -0.000 0.000 0.311 159 V C -0.302 175.627 176.094 -0.275 0.000 1.138 159 V CA -1.297 60.831 62.300 -0.288 0.000 1.007 159 V CB 1.557 33.256 31.823 -0.207 0.000 1.045 159 V HN 1.236 nan 8.190 nan 0.000 0.432 160 K N 1.971 122.256 120.400 -0.192 0.000 2.451 160 K HA 0.232 4.552 4.320 -0.000 0.000 0.280 160 K C -0.295 176.248 176.600 -0.095 0.000 1.020 160 K CA -0.487 55.715 56.287 -0.142 0.000 1.008 160 K CB 0.761 33.208 32.500 -0.089 0.000 0.917 160 K HN 0.794 nan 8.250 nan 0.000 0.478 161 L N 4.931 126.106 121.223 -0.081 0.000 2.559 161 L HA 0.087 4.427 4.340 -0.000 0.000 0.274 161 L C 0.999 177.852 176.870 -0.028 0.000 1.205 161 L CA 2.159 56.968 54.840 -0.050 0.000 0.907 161 L CB 0.226 42.249 42.059 -0.059 0.000 1.153 161 L HN 1.009 nan 8.230 nan 0.000 0.490 162 G N 2.661 111.451 108.800 -0.016 0.000 2.211 162 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.201 162 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.201 162 G C 0.143 175.041 174.900 -0.002 0.000 0.997 162 G CA -0.187 44.910 45.100 -0.005 0.000 0.652 162 G HN 0.541 nan 8.290 nan 0.000 0.500 163 K N 1.012 121.405 120.400 -0.011 0.000 2.138 163 K HA 0.567 4.887 4.320 -0.000 0.000 0.263 163 K C 0.483 177.077 176.600 -0.010 0.000 0.965 163 K CA -0.921 55.348 56.287 -0.029 0.000 0.868 163 K CB 1.657 34.119 32.500 -0.063 0.000 1.083 163 K HN 0.126 nan 8.250 nan 0.000 0.443 164 I N 4.850 125.408 120.570 -0.021 0.000 2.533 164 I HA 0.035 4.204 4.170 -0.000 0.000 0.284 164 I C -1.850 174.226 176.117 -0.068 0.000 1.109 164 I CA -2.353 58.944 61.300 -0.006 0.000 1.412 164 I CB 0.115 38.111 38.000 -0.008 0.000 1.396 164 I HN 0.146 nan 8.210 nan 0.000 0.543 165 P HA 0.122 nan 4.420 nan 0.000 0.260 165 P C -0.122 177.089 177.300 -0.149 0.000 1.651 165 P CA -0.154 62.848 63.100 -0.164 0.000 1.139 165 P CB -0.263 31.287 31.700 -0.251 0.000 1.756 166 T N -1.699 112.782 114.554 -0.123 0.000 2.910 166 T HA 0.271 4.621 4.350 -0.000 0.000 0.279 166 T C 1.464 176.121 174.700 -0.072 0.000 0.989 166 T CA -0.717 61.325 62.100 -0.097 0.000 0.968 166 T CB 0.321 69.134 68.868 -0.091 0.000 1.135 166 T HN -0.081 nan 8.240 nan 0.000 0.562 167 V N 1.149 121.043 119.914 -0.033 0.000 2.282 167 V HA -0.174 3.946 4.120 -0.000 0.000 0.249 167 V C 2.692 178.794 176.094 0.013 0.000 1.057 167 V CA 2.173 64.483 62.300 0.017 0.000 1.032 167 V CB -0.978 30.851 31.823 0.010 0.000 0.645 167 V HN 0.907 nan 8.190 nan 0.000 0.447 168 E N -0.438 119.745 120.200 -0.029 0.000 2.122 168 E HA -0.103 4.247 4.350 -0.000 0.000 0.190 168 E C 2.045 178.614 176.600 -0.053 0.000 0.977 168 E CA 0.685 57.061 56.400 -0.040 0.000 0.820 168 E CB -0.185 29.485 29.700 -0.050 0.000 0.770 168 E HN 0.514 nan 8.360 nan 0.000 0.462 169 N N 0.906 119.563 118.700 -0.073 0.000 2.188 169 N HA -0.036 4.703 4.740 -0.000 0.000 0.184 169 N C 0.529 175.970 175.510 -0.115 0.000 1.018 169 N CA 0.477 53.471 53.050 -0.093 0.000 0.858 169 N CB -0.077 38.346 38.487 -0.105 0.000 0.989 169 N HN -0.081 nan 8.380 nan 0.000 0.426 170 S N 0.447 116.073 115.700 -0.124 0.000 2.576 170 S HA 0.165 4.635 4.470 -0.000 0.000 0.272 170 S C 0.390 174.909 174.600 -0.134 0.000 1.352 170 S CA -0.295 57.791 58.200 -0.191 0.000 1.021 170 S CB 1.034 64.059 63.200 -0.292 0.000 0.887 170 S HN 0.210 nan 8.310 nan 0.000 0.542 171 I N 1.441 121.863 120.570 -0.247 0.000 2.474 171 I HA 0.481 4.651 4.170 -0.000 0.000 0.294 171 I C -1.428 174.488 176.117 -0.336 0.000 1.005 171 I CA -1.034 60.127 61.300 -0.231 0.000 1.113 171 I CB 0.832 38.614 38.000 -0.365 0.000 1.289 171 I HN 0.483 nan 8.210 nan 0.000 0.436 172 F N 6.500 126.226 119.950 -0.373 0.000 2.411 172 F HA 0.318 4.845 4.527 -0.000 0.000 0.355 172 F C 1.279 176.911 175.800 -0.279 0.000 1.117 172 F CA -0.363 57.481 58.000 -0.260 0.000 1.139 172 F CB 0.681 39.569 39.000 -0.186 0.000 1.120 172 F HN 0.554 nan 8.300 nan 0.000 0.493 173 H N 3.615 122.705 119.070 0.034 0.000 2.388 173 H HA 0.218 4.774 4.556 -0.000 0.000 0.304 173 H C 0.410 175.782 175.328 0.073 0.000 1.049 173 H CA 1.218 57.200 56.048 -0.110 0.000 1.371 173 H CB 0.650 30.204 29.762 -0.346 0.000 1.436 173 H HN 0.595 nan 8.280 nan 0.000 0.544 174 M N -1.482 118.292 119.600 0.290 0.000 2.755 174 M HA 0.545 5.025 4.480 -0.000 0.000 0.276 174 M C -1.746 174.500 176.300 -0.090 0.000 1.129 174 M CA -0.905 54.535 55.300 0.233 0.000 0.832 174 M CB 2.065 34.824 32.600 0.266 0.000 1.700 174 M HN -0.084 nan 8.290 nan 0.000 0.518 175 A N 1.732 124.338 122.820 -0.357 0.000 2.488 175 A HA 0.771 5.091 4.320 -0.000 0.000 0.249 175 A C -0.034 177.341 177.584 -0.348 0.000 1.083 175 A CA 0.442 52.037 52.037 -0.736 0.000 0.768 175 A CB -0.461 18.278 19.000 -0.435 0.000 1.017 175 A HN 1.737 nan 8.150 nan 0.000 0.496 176 A N 2.607 125.258 122.820 -0.281 0.000 2.589 176 A HA 0.652 4.972 4.320 -0.000 0.000 0.296 176 A C -0.215 177.317 177.584 -0.085 0.000 1.062 176 A CA -0.347 51.544 52.037 -0.243 0.000 0.686 176 A CB 0.708 19.624 19.000 -0.141 0.000 1.282 176 A HN 1.504 nan 8.150 nan 0.000 0.404 177 W N 0.957 122.261 121.300 0.006 0.000 2.684 177 W HA 0.549 5.208 4.660 -0.000 0.000 0.381 177 W C -0.087 176.456 176.519 0.040 0.000 0.975 177 W CA 0.276 57.630 57.345 0.015 0.000 1.789 177 W CB 0.124 29.596 29.460 0.020 0.000 1.161 177 W HN 0.830 nan 8.180 nan 0.000 0.564 178 S N 0.552 116.320 115.700 0.114 0.000 2.543 178 S HA 0.735 5.205 4.470 -0.000 0.000 0.271 178 S C -0.621 173.988 174.600 0.014 0.000 1.148 178 S CA 0.009 58.293 58.200 0.141 0.000 0.914 178 S CB 1.466 64.782 63.200 0.193 0.000 1.096 178 S HN 0.305 nan 8.310 nan 0.000 0.471 179 G N 1.095 109.927 108.800 0.054 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 -1.110 173.733 174.900 -0.094 0.000 1.399 179 G CA -0.383 44.746 45.100 0.047 0.000 0.859 179 G HN 1.085 nan 8.290 nan 0.000 0.479 180 S N -1.956 113.699 115.700 -0.075 0.000 2.627 180 S HA 0.876 5.346 4.470 -0.000 0.000 0.268 180 S C -1.270 173.280 174.600 -0.083 0.000 1.130 180 S CA 0.484 58.510 58.200 -0.290 0.000 0.819 180 S CB 1.223 64.260 63.200 -0.272 0.000 1.100 180 S HN 2.447 nan 8.310 nan 0.000 0.465 181 A N 0.385 123.141 122.820 -0.106 0.000 2.586 181 A HA 0.816 5.136 4.320 -0.000 0.000 0.291 181 A C -1.021 176.594 177.584 0.051 0.000 1.062 181 A CA -0.116 51.838 52.037 -0.138 0.000 0.666 181 A CB 0.402 19.029 19.000 -0.621 0.000 1.281 181 A HN 2.327 nan 8.150 nan 0.000 0.421 182 c N -0.660 118.004 118.600 0.108 0.000 3.283 182 c HA 0.786 5.356 4.570 -0.000 0.000 0.359 182 c C -0.780 173.222 174.090 -0.146 0.000 1.160 182 c CA -0.743 55.634 56.329 0.080 0.000 1.232 182 c CB 0.292 42.827 42.510 0.041 0.000 1.571 182 c HN 1.347 nan 8.230 nan 0.000 0.522 183 H N 0.721 119.486 119.070 -0.509 0.000 2.479 183 H HA 0.585 5.140 4.556 -0.000 0.000 0.335 183 H C 0.454 175.618 175.328 -0.274 0.000 1.142 183 H CA 0.327 55.947 56.048 -0.713 0.000 1.234 183 H CB 1.460 30.526 29.762 -1.160 0.000 1.503 183 H HN 0.845 nan 8.280 nan 0.000 0.510 184 D N 1.971 122.282 120.400 -0.148 0.000 2.431 184 D HA 0.180 4.820 4.640 -0.000 0.000 0.213 184 D C 1.407 177.871 176.300 0.273 0.000 1.130 184 D CA 0.489 54.547 54.000 0.096 0.000 0.834 184 D CB 0.618 41.502 40.800 0.141 0.000 0.985 184 D HN 0.836 nan 8.370 nan 0.000 0.504 185 G N 0.886 109.901 108.800 0.358 0.000 2.349 185 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.213 185 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.213 185 G C 1.177 176.186 174.900 0.182 0.000 1.044 185 G CA 0.204 45.458 45.100 0.257 0.000 0.633 185 G HN 0.366 nan 8.290 nan 0.000 0.506 186 K N 0.096 120.504 120.400 0.012 0.000 2.350 186 K HA 0.437 4.757 4.320 -0.000 0.000 0.196 186 K C 0.556 176.997 176.600 -0.265 0.000 1.084 186 K CA 0.953 57.172 56.287 -0.114 0.000 0.967 186 K CB 0.901 33.258 32.500 -0.238 0.000 0.950 186 K HN 0.346 nan 8.250 nan 0.000 0.512 187 E N -0.829 118.973 120.200 -0.663 0.000 2.396 187 E HA 0.153 4.502 4.350 -0.000 0.000 0.280 187 E C -1.972 174.002 176.600 -1.044 0.000 1.065 187 E CA -0.654 55.249 56.400 -0.829 0.000 0.831 187 E CB 0.503 29.717 29.700 -0.810 0.000 1.272 187 E HN -0.002 nan 8.360 nan 0.000 0.443 188 W N 1.832 122.711 121.300 -0.702 0.000 2.304 188 W HA 0.393 5.053 4.660 -0.000 0.000 0.313 188 W C 0.016 176.117 176.519 -0.698 0.000 1.323 188 W CA -0.019 56.950 57.345 -0.627 0.000 1.223 188 W CB 1.419 30.516 29.460 -0.605 0.000 1.237 188 W HN 0.201 nan 8.180 nan 0.000 0.535 189 T N 4.077 118.477 114.554 -0.256 0.000 2.767 189 T HA 0.333 4.683 4.350 -0.000 0.000 0.284 189 T C -1.116 173.379 174.700 -0.341 0.000 0.973 189 T CA -0.411 61.615 62.100 -0.123 0.000 0.996 189 T CB 0.269 69.163 68.868 0.045 0.000 0.927 189 T HN 0.049 nan 8.240 nan 0.000 0.456 190 Y N 2.354 122.679 120.300 0.041 0.000 2.335 190 Y HA 0.608 5.158 4.550 -0.000 0.000 0.338 190 Y C -0.052 175.816 175.900 -0.053 0.000 0.977 190 Y CA -1.249 56.805 58.100 -0.077 0.000 1.114 190 Y CB 0.711 39.076 38.460 -0.158 0.000 1.182 190 Y HN 0.458 nan 8.280 nan 0.000 0.463 191 I N 2.528 123.131 120.570 0.055 0.000 2.412 191 I HA 0.740 4.909 4.170 -0.000 0.000 0.296 191 I C 0.283 176.400 176.117 -0.001 0.000 0.987 191 I CA -0.191 61.115 61.300 0.011 0.000 1.180 191 I CB 1.932 39.906 38.000 -0.044 0.000 1.340 191 I HN 0.783 nan 8.210 nan 0.000 0.455 192 G N 5.010 113.793 108.800 -0.028 0.000 2.711 192 G HA2 0.566 4.526 3.960 -0.000 0.000 0.288 192 G HA3 0.566 4.526 3.960 -0.000 0.000 0.288 192 G C -1.659 173.124 174.900 -0.195 0.000 1.451 192 G CA -0.391 44.656 45.100 -0.089 0.000 1.186 192 G HN 0.315 nan 8.290 nan 0.000 0.560 193 V N 3.633 123.346 119.914 -0.335 0.000 2.394 193 V HA 0.601 4.720 4.120 -0.000 0.000 0.282 193 V C -0.368 175.055 176.094 -1.118 0.000 1.031 193 V CA -0.444 61.518 62.300 -0.564 0.000 0.881 193 V CB 1.216 32.712 31.823 -0.544 0.000 0.982 193 V HN 0.957 nan 8.190 nan 0.000 0.451 194 D N 2.984 122.835 120.400 -0.915 0.000 2.781 194 D HA 0.825 5.465 4.640 -0.000 0.000 0.295 194 D C -0.017 176.131 176.300 -0.254 0.000 1.143 194 D CA -0.077 53.301 54.000 -1.036 0.000 1.076 194 D CB 1.817 42.301 40.800 -0.527 0.000 1.444 194 D HN 1.075 nan 8.370 nan 0.000 0.567 195 G N -0.944 107.974 108.800 0.197 0.000 2.423 195 G HA2 0.182 4.142 3.960 -0.000 0.000 0.684 195 G HA3 0.182 4.142 3.960 -0.000 0.000 0.684 195 G C -2.973 172.155 174.900 0.380 0.000 1.309 195 G CA -0.530 44.716 45.100 0.244 0.000 0.950 195 G HN 0.635 nan 8.290 nan 0.000 0.587 196 P HA 0.205 nan 4.420 nan 0.000 0.271 196 P C 0.770 178.171 177.300 0.168 0.000 1.233 196 P CA 0.083 63.280 63.100 0.162 0.000 0.789 196 P CB 0.740 32.499 31.700 0.099 0.000 0.951 197 E N 0.506 120.742 120.200 0.059 0.000 2.110 197 E HA -0.198 4.152 4.350 -0.000 0.000 0.193 197 E C 1.378 178.004 176.600 0.043 0.000 0.988 197 E CA 1.676 58.078 56.400 0.004 0.000 0.804 197 E CB -0.289 29.374 29.700 -0.063 0.000 0.745 197 E HN 0.651 nan 8.360 nan 0.000 0.458 198 N N -0.658 118.068 118.700 0.043 0.000 2.336 198 N HA -0.034 4.706 4.740 -0.000 0.000 0.189 198 N C 0.528 176.067 175.510 0.048 0.000 1.113 198 N CA 0.091 53.160 53.050 0.032 0.000 0.858 198 N CB 0.460 38.958 38.487 0.019 0.000 0.970 198 N HN -0.121 nan 8.380 nan 0.000 0.471 199 N N 0.291 119.040 118.700 0.082 0.000 2.600 199 N HA 0.176 4.916 4.740 -0.000 0.000 0.246 199 N C -0.963 174.627 175.510 0.134 0.000 1.454 199 N CA -0.162 52.944 53.050 0.094 0.000 1.120 199 N CB 0.435 38.967 38.487 0.075 0.000 1.478 199 N HN 0.354 nan 8.380 nan 0.000 0.541 200 A N 0.400 123.328 122.820 0.179 0.000 2.433 200 A HA 0.478 4.798 4.320 -0.000 0.000 0.250 200 A C -0.150 177.494 177.584 0.100 0.000 1.113 200 A CA 0.172 52.338 52.037 0.216 0.000 0.794 200 A CB 0.258 19.496 19.000 0.397 0.000 1.067 200 A HN 0.478 nan 8.150 nan 0.000 0.510 201 L N -0.234 120.986 121.223 -0.005 0.000 2.528 201 L HA 0.523 4.863 4.340 -0.000 0.000 0.267 201 L C -0.971 175.822 176.870 -0.129 0.000 0.961 201 L CA -0.269 54.533 54.840 -0.064 0.000 0.866 201 L CB 1.597 43.617 42.059 -0.066 0.000 1.248 201 L HN 0.718 nan 8.230 nan 0.000 0.404 202 L N 5.213 126.394 121.223 -0.071 0.000 2.319 202 L HA 0.467 4.806 4.340 -0.000 0.000 0.280 202 L C -0.664 176.174 176.870 -0.054 0.000 1.099 202 L CA 0.183 54.983 54.840 -0.068 0.000 0.828 202 L CB 0.207 42.272 42.059 0.009 0.000 1.150 202 L HN 0.641 nan 8.230 nan 0.000 0.442 203 K N 6.247 126.617 120.400 -0.050 0.000 2.259 203 K HA 0.612 4.932 4.320 -0.000 0.000 0.249 203 K C -1.265 175.365 176.600 0.050 0.000 0.942 203 K CA -0.678 55.615 56.287 0.010 0.000 0.816 203 K CB 2.420 34.939 32.500 0.032 0.000 1.155 203 K HN 0.481 nan 8.250 nan 0.000 0.428 204 I N 1.785 122.407 120.570 0.086 0.000 2.465 204 I HA 0.334 4.504 4.170 -0.000 0.000 0.291 204 I C -0.617 175.580 176.117 0.134 0.000 1.014 204 I CA -0.723 60.630 61.300 0.088 0.000 1.093 204 I CB 1.921 39.947 38.000 0.043 0.000 1.267 204 I HN 0.416 nan 8.210 nan 0.000 0.431 205 K N 5.279 125.758 120.400 0.130 0.000 2.426 205 K HA 0.401 4.721 4.320 -0.000 0.000 0.254 205 K C -1.907 174.831 176.600 0.230 0.000 0.936 205 K CA -0.661 55.669 56.287 0.073 0.000 0.801 205 K CB 1.655 34.115 32.500 -0.067 0.000 1.139 205 K HN 0.497 nan 8.250 nan 0.000 0.424 206 Y N 4.326 124.645 120.300 0.032 0.000 2.356 206 Y HA 0.341 4.891 4.550 -0.000 0.000 0.334 206 Y C 0.653 176.606 175.900 0.087 0.000 0.958 206 Y CA 0.728 58.846 58.100 0.031 0.000 1.196 206 Y CB 1.060 39.525 38.460 0.009 0.000 1.137 206 Y HN 1.005 nan 8.280 nan 0.000 0.485 207 G N 4.946 113.712 108.800 -0.057 0.000 2.620 207 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.315 207 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.315 207 G C 0.959 175.971 174.900 0.186 0.000 1.179 207 G CA 0.835 45.984 45.100 0.081 0.000 0.971 207 G HN 0.525 nan 8.290 nan 0.000 0.544 208 E N 1.482 121.725 120.200 0.073 0.000 2.340 208 E HA 0.419 4.769 4.350 -0.000 0.000 0.194 208 E C 1.536 178.107 176.600 -0.048 0.000 0.996 208 E CA 0.806 57.216 56.400 0.018 0.000 0.869 208 E CB 0.107 29.830 29.700 0.038 0.000 0.835 208 E HN 0.897 nan 8.360 nan 0.000 0.493 209 A N 0.972 123.798 122.820 0.010 0.000 2.331 209 A HA 0.378 4.697 4.320 -0.000 0.000 0.283 209 A C -0.875 176.682 177.584 -0.045 0.000 1.142 209 A CA -0.359 51.703 52.037 0.042 0.000 0.812 209 A CB -0.061 19.013 19.000 0.124 0.000 1.074 209 A HN -0.003 nan 8.150 nan 0.000 0.497 210 Y N 1.619 121.989 120.300 0.117 0.000 2.393 210 Y HA 0.269 4.819 4.550 -0.000 0.000 0.338 210 Y C 1.700 177.650 175.900 0.083 0.000 1.029 210 Y CA 0.719 58.878 58.100 0.099 0.000 1.239 210 Y CB 1.026 39.528 38.460 0.069 0.000 1.170 210 Y HN 0.793 nan 8.280 nan 0.000 0.515 211 T N -2.464 112.201 114.554 0.184 0.000 2.964 211 T HA 0.216 4.566 4.350 -0.000 0.000 0.249 211 T C -0.027 174.717 174.700 0.073 0.000 1.000 211 T CA 0.130 62.295 62.100 0.109 0.000 0.992 211 T CB 0.568 69.475 68.868 0.064 0.000 1.087 211 T HN 0.494 nan 8.240 nan 0.000 0.489 212 D N 0.418 120.864 120.400 0.077 0.000 2.694 212 D HA 0.446 5.086 4.640 -0.000 0.000 0.260 212 D C -1.449 174.874 176.300 0.039 0.000 1.250 212 D CA -0.051 53.977 54.000 0.047 0.000 0.763 212 D CB 2.091 42.904 40.800 0.022 0.000 1.311 212 D HN 0.345 nan 8.370 nan 0.000 0.420 213 T N -1.658 112.901 114.554 0.010 0.000 2.864 213 T HA 0.671 5.020 4.350 -0.000 0.000 0.299 213 T C -1.567 173.119 174.700 -0.023 0.000 1.166 213 T CA -0.641 61.435 62.100 -0.041 0.000 1.007 213 T CB 1.609 70.388 68.868 -0.149 0.000 1.219 213 T HN 0.327 nan 8.240 nan 0.000 0.506 214 Y N 0.792 120.976 120.300 -0.194 0.000 2.477 214 Y HA 0.534 5.084 4.550 -0.000 0.000 0.347 214 Y C -0.200 175.582 175.900 -0.197 0.000 0.981 214 Y CA -0.824 57.198 58.100 -0.129 0.000 1.033 214 Y CB 1.644 40.088 38.460 -0.028 0.000 1.245 214 Y HN 0.805 nan 8.280 nan 0.000 0.455 215 H N 2.190 121.117 119.070 -0.238 0.000 2.482 215 H HA 0.182 4.738 4.556 -0.000 0.000 0.344 215 H C -0.164 175.190 175.328 0.043 0.000 1.151 215 H CA -0.401 55.596 56.048 -0.086 0.000 1.300 215 H CB 1.999 31.683 29.762 -0.130 0.000 1.494 215 H HN 0.604 nan 8.280 nan 0.000 0.542 216 S N 1.561 117.379 115.700 0.197 0.000 2.563 216 S HA -0.084 4.386 4.470 -0.000 0.000 0.294 216 S C 0.589 175.273 174.600 0.140 0.000 1.279 216 S CA 0.072 58.348 58.200 0.127 0.000 1.069 216 S CB -0.191 63.055 63.200 0.077 0.000 0.828 216 S HN 0.656 nan 8.310 nan 0.000 0.497 217 Y N 2.379 122.746 120.300 0.112 0.000 2.432 217 Y HA 0.669 5.218 4.550 -0.000 0.000 0.252 217 Y C 1.096 177.037 175.900 0.068 0.000 1.097 217 Y CA 0.024 58.176 58.100 0.086 0.000 1.250 217 Y CB -0.152 38.390 38.460 0.138 0.000 1.245 217 Y HN 0.590 nan 8.280 nan 0.000 0.522 218 A N 0.423 123.063 122.820 -0.301 0.000 2.571 218 A HA 0.268 4.588 4.320 -0.000 0.000 0.274 218 A C 0.327 177.855 177.584 -0.093 0.000 1.196 218 A CA -0.163 51.796 52.037 -0.131 0.000 0.957 218 A CB -0.901 17.996 19.000 -0.171 0.000 1.150 218 A HN 0.481 nan 8.150 nan 0.000 0.539 219 N N 0.618 119.272 118.700 -0.077 0.000 2.701 219 N HA -0.198 4.542 4.740 -0.000 0.000 0.250 219 N C -0.436 175.057 175.510 -0.029 0.000 1.046 219 N CA 1.086 54.119 53.050 -0.027 0.000 0.733 219 N CB -0.884 37.602 38.487 -0.003 0.000 0.973 219 N HN 0.461 nan 8.380 nan 0.000 0.541 220 N N 0.761 119.428 118.700 -0.055 0.000 2.685 220 N HA 0.299 5.038 4.740 -0.000 0.000 0.252 220 N C -0.929 174.561 175.510 -0.033 0.000 1.261 220 N CA -0.463 52.565 53.050 -0.038 0.000 0.768 220 N CB 0.197 38.661 38.487 -0.038 0.000 1.304 220 N HN 0.273 nan 8.380 nan 0.000 0.536 221 I N 1.009 121.586 120.570 0.013 0.000 7.141 221 I HA -0.316 3.854 4.170 -0.000 0.000 0.126 221 I C -0.216 175.980 176.117 0.131 0.000 1.833 221 I CA -0.045 61.298 61.300 0.072 0.000 2.047 221 I CB -0.628 37.360 38.000 -0.021 0.000 3.597 221 I HN 0.369 nan 8.210 nan 0.000 0.172 222 L N 5.421 126.745 121.223 0.169 0.000 2.584 222 L HA 0.212 4.552 4.340 -0.000 0.000 0.272 222 L C 0.735 177.734 176.870 0.214 0.000 1.195 222 L CA 1.140 56.052 54.840 0.121 0.000 0.920 222 L CB 0.186 42.310 42.059 0.108 0.000 1.173 222 L HN 0.314 nan 8.230 nan 0.000 0.489 223 R N 2.610 123.192 120.500 0.137 0.000 2.803 223 R HA 0.696 5.036 4.340 -0.000 0.000 0.276 223 R C -0.351 175.981 176.300 0.053 0.000 0.978 223 R CA -0.460 55.731 56.100 0.151 0.000 0.939 223 R CB 2.061 32.443 30.300 0.135 0.000 1.179 223 R HN 0.726 nan 8.270 nan 0.000 0.472 224 T N -0.951 113.622 114.554 0.032 0.000 2.676 224 T HA 0.155 4.505 4.350 -0.000 0.000 0.269 224 T C 0.628 175.298 174.700 -0.050 0.000 0.952 224 T CA -0.413 61.662 62.100 -0.041 0.000 1.040 224 T CB 1.407 70.227 68.868 -0.080 0.000 1.352 224 T HN 0.576 nan 8.240 nan 0.000 0.554 225 Q N -0.244 119.487 119.800 -0.114 0.000 2.170 225 Q HA -0.067 4.273 4.340 -0.000 0.000 0.203 225 Q C 0.129 176.052 176.000 -0.128 0.000 0.976 225 Q CA 1.370 57.097 55.803 -0.127 0.000 0.858 225 Q CB -0.033 28.605 28.738 -0.167 0.000 0.907 225 Q HN 0.654 nan 8.270 nan 0.000 0.433 226 E N -0.968 119.127 120.200 -0.174 0.000 3.286 226 E HA -0.175 4.175 4.350 -0.000 0.000 0.292 226 E C -1.051 175.255 176.600 -0.491 0.000 0.928 226 E CA 1.041 57.348 56.400 -0.154 0.000 0.982 226 E CB -1.352 28.439 29.700 0.152 0.000 1.500 226 E HN 0.475 nan 8.360 nan 0.000 0.441 227 S N -2.818 112.416 115.700 -0.776 0.000 2.672 227 S HA 0.816 5.285 4.470 -0.000 0.000 0.271 227 S C -0.076 174.056 174.600 -0.782 0.000 1.171 227 S CA -0.871 56.739 58.200 -0.983 0.000 0.817 227 S CB 1.311 64.380 63.200 -0.218 0.000 1.150 227 S HN 0.639 nan 8.310 nan 0.000 0.478 228 A N 0.546 123.178 122.820 -0.313 0.000 2.565 228 A HA 0.425 4.745 4.320 -0.000 0.000 0.237 228 A C 0.972 178.525 177.584 -0.051 0.000 1.053 228 A CA 0.012 52.033 52.037 -0.027 0.000 0.755 228 A CB -1.511 17.611 19.000 0.204 0.000 0.980 228 A HN 1.543 nan 8.150 nan 0.000 0.506 229 c N 1.811 120.388 118.600 -0.038 0.000 2.574 229 c HA 0.644 5.213 4.570 -0.000 0.000 0.335 229 c C 0.260 174.363 174.090 0.021 0.000 1.493 229 c CA -1.306 55.013 56.329 -0.017 0.000 2.217 229 c CB 0.146 42.640 42.510 -0.027 0.000 2.056 229 c HN 0.798 nan 8.230 nan 0.000 0.607 230 N N -0.338 118.372 118.700 0.016 0.000 2.500 230 N HA 0.378 5.118 4.740 -0.000 0.000 0.291 230 N C -1.687 173.952 175.510 0.214 0.000 1.092 230 N CA -0.129 52.936 53.050 0.024 0.000 0.890 230 N CB 1.726 39.955 38.487 -0.430 0.000 1.466 230 N HN 0.750 nan 8.380 nan 0.000 0.507 231 c N 2.559 121.349 118.600 0.317 0.000 2.329 231 c HA 0.646 5.215 4.570 -0.000 0.000 0.329 231 c C 0.591 174.793 174.090 0.186 0.000 1.275 231 c CA -0.832 55.617 56.329 0.201 0.000 1.726 231 c CB -0.072 42.457 42.510 0.030 0.000 2.291 231 c HN 0.681 nan 8.230 nan 0.000 0.514 232 I N 2.121 122.729 120.570 0.063 0.000 2.499 232 I HA 0.590 4.760 4.170 -0.000 0.000 0.288 232 I C 0.812 176.648 176.117 -0.469 0.000 1.048 232 I CA 0.548 61.687 61.300 -0.268 0.000 1.062 232 I CB 1.259 39.169 38.000 -0.149 0.000 1.238 232 I HN 0.967 nan 8.210 nan 0.000 0.426 233 G N 4.799 113.026 108.800 -0.956 0.000 2.341 233 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.292 233 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.292 233 G C 1.026 175.293 174.900 -1.055 0.000 1.021 233 G CA 0.500 45.118 45.100 -0.802 0.000 0.905 233 G HN 2.020 nan 8.290 nan 0.000 0.508 234 G N -1.429 106.700 108.800 -1.118 0.000 2.179 234 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.260 234 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.260 234 G C 0.146 174.515 174.900 -0.885 0.000 0.977 234 G CA 0.464 44.566 45.100 -1.663 0.000 0.641 234 G HN 1.123 nan 8.290 nan 0.000 0.533 235 N N 0.598 118.961 118.700 -0.562 0.000 2.546 235 N HA 0.409 5.149 4.740 -0.000 0.000 0.238 235 N C 0.012 175.316 175.510 -0.344 0.000 0.984 235 N CA -0.041 52.738 53.050 -0.452 0.000 0.935 235 N CB 0.944 39.195 38.487 -0.392 0.000 1.122 235 N HN 0.243 nan 8.380 nan 0.000 0.510 236 c N 2.698 121.102 118.600 -0.327 0.000 2.499 236 c HA 0.321 4.891 4.570 -0.000 0.000 0.386 236 c C 0.299 174.216 174.090 -0.290 0.000 1.293 236 c CA -0.604 55.616 56.329 -0.181 0.000 1.884 236 c CB -1.605 40.831 42.510 -0.123 0.000 2.509 236 c HN 0.509 nan 8.230 nan 0.000 0.566 237 Y N 2.579 122.841 120.300 -0.062 0.000 2.342 237 Y HA 0.659 5.208 4.550 -0.000 0.000 0.334 237 Y C 0.046 175.961 175.900 0.024 0.000 1.067 237 Y CA -0.656 57.422 58.100 -0.037 0.000 1.128 237 Y CB 1.096 39.501 38.460 -0.092 0.000 1.200 237 Y HN 0.568 nan 8.280 nan 0.000 0.464 238 L N 4.863 126.219 121.223 0.222 0.000 2.464 238 L HA 0.504 4.843 4.340 -0.000 0.000 0.266 238 L C -1.130 175.714 176.870 -0.044 0.000 0.965 238 L CA -0.814 54.072 54.840 0.077 0.000 0.833 238 L CB 1.760 43.785 42.059 -0.058 0.000 1.296 238 L HN 0.703 nan 8.230 nan 0.000 0.405 239 M N 6.447 125.886 119.600 -0.269 0.000 2.211 239 M HA 0.471 4.950 4.480 -0.000 0.000 0.356 239 M C -0.990 175.074 176.300 -0.394 0.000 1.216 239 M CA -0.351 54.480 55.300 -0.781 0.000 1.134 239 M CB 0.696 32.849 32.600 -0.745 0.000 1.564 239 M HN 0.723 nan 8.290 nan 0.000 0.463 240 I N 1.246 121.598 120.570 -0.363 0.000 2.689 240 I HA 0.678 4.847 4.170 -0.000 0.000 0.299 240 I C -0.868 175.214 176.117 -0.058 0.000 1.059 240 I CA -0.534 60.675 61.300 -0.151 0.000 1.055 240 I CB 2.439 40.386 38.000 -0.088 0.000 1.243 240 I HN 0.560 nan 8.210 nan 0.000 0.425 241 T N 2.268 116.830 114.554 0.013 0.000 2.906 241 T HA 0.481 4.831 4.350 -0.000 0.000 0.295 241 T C -1.731 172.964 174.700 -0.009 0.000 1.075 241 T CA -0.230 61.901 62.100 0.052 0.000 1.005 241 T CB 1.722 70.578 68.868 -0.021 0.000 1.136 241 T HN 0.824 nan 8.240 nan 0.000 0.498 242 D N -0.026 120.303 120.400 -0.118 0.000 2.947 242 D HA 0.684 5.324 4.640 -0.000 0.000 0.224 242 D C -0.334 175.831 176.300 -0.226 0.000 1.230 242 D CA 0.492 54.297 54.000 -0.324 0.000 0.871 242 D CB 1.864 42.053 40.800 -1.017 0.000 1.671 242 D HN 1.029 nan 8.370 nan 0.000 0.507 243 G N 0.631 109.337 108.800 -0.157 0.000 2.369 243 G HA2 0.306 4.265 3.960 -0.000 0.000 0.307 243 G HA3 0.306 4.265 3.960 -0.000 0.000 0.307 243 G C -1.022 173.840 174.900 -0.063 0.000 1.327 243 G CA -0.289 44.749 45.100 -0.102 0.000 0.963 243 G HN 0.441 nan 8.290 nan 0.000 0.590 244 S N -0.604 115.082 115.700 -0.023 0.000 2.576 244 S HA 0.528 4.998 4.470 -0.000 0.000 0.276 244 S C 1.808 176.442 174.600 0.056 0.000 1.339 244 S CA 0.923 59.130 58.200 0.010 0.000 1.039 244 S CB 1.025 64.239 63.200 0.024 0.000 0.902 244 S HN 2.065 nan 8.310 nan 0.000 0.516 245 A N 3.286 126.141 122.820 0.059 0.000 2.121 245 A HA 0.071 4.391 4.320 -0.000 0.000 0.218 245 A C 1.584 179.211 177.584 0.071 0.000 1.154 245 A CA 1.447 53.546 52.037 0.104 0.000 0.679 245 A CB -0.284 18.743 19.000 0.045 0.000 0.795 245 A HN 0.771 nan 8.150 nan 0.000 0.458 246 S N -1.773 113.934 115.700 0.010 0.000 2.846 246 S HA 0.504 4.973 4.470 -0.000 0.000 0.249 246 S C 0.551 175.076 174.600 -0.124 0.000 1.028 246 S CA 0.021 58.163 58.200 -0.096 0.000 1.043 246 S CB 0.684 63.840 63.200 -0.074 0.000 0.990 246 S HN 0.828 nan 8.310 nan 0.000 0.564 247 G N 1.072 109.870 108.800 -0.004 0.000 2.896 247 G HA2 0.525 4.485 3.960 -0.000 0.000 0.247 247 G HA3 0.525 4.485 3.960 -0.000 0.000 0.247 247 G C -1.250 173.819 174.900 0.282 0.000 1.187 247 G CA -0.766 44.394 45.100 0.100 0.000 0.837 247 G HN 0.127 nan 8.290 nan 0.000 0.559 248 I N 1.788 122.505 120.570 0.244 0.000 2.587 248 I HA 0.253 4.423 4.170 -0.000 0.000 0.284 248 I C 0.121 176.249 176.117 0.018 0.000 1.134 248 I CA 0.488 61.902 61.300 0.191 0.000 1.410 248 I CB 0.501 38.576 38.000 0.125 0.000 1.392 248 I HN 0.125 nan 8.210 nan 0.000 0.545 249 S N 5.423 121.033 115.700 -0.150 0.000 2.128 249 S HA 0.125 4.595 4.470 -0.000 0.000 0.157 249 S C 0.210 174.727 174.600 -0.139 0.000 1.650 249 S CA -0.624 57.397 58.200 -0.299 0.000 1.269 249 S CB -0.010 62.720 63.200 -0.783 0.000 1.227 249 S HN 0.593 nan 8.310 nan 0.000 0.405 250 E N 2.280 122.494 120.200 0.025 0.000 2.383 250 E HA 0.064 4.414 4.350 -0.000 0.000 0.257 250 E C 0.677 177.380 176.600 0.171 0.000 1.079 250 E CA -0.228 56.235 56.400 0.104 0.000 0.934 250 E CB 0.145 29.929 29.700 0.140 0.000 0.978 250 E HN 0.725 nan 8.360 nan 0.000 0.462 251 C N 3.696 123.057 119.300 0.101 0.000 2.470 251 C HA 0.660 5.120 4.460 -0.000 0.000 0.350 251 C C 0.207 175.227 174.990 0.050 0.000 1.341 251 C CA -0.717 58.343 59.018 0.071 0.000 2.440 251 C CB 0.491 28.196 27.740 -0.057 0.000 2.295 251 C HN 0.870 nan 8.230 nan 0.000 0.645 252 R N -0.455 119.999 120.500 -0.077 0.000 2.774 252 R HA 0.661 5.000 4.340 -0.000 0.000 0.272 252 R C -1.789 174.317 176.300 -0.323 0.000 1.000 252 R CA -0.440 55.590 56.100 -0.118 0.000 0.906 252 R CB 1.664 31.852 30.300 -0.185 0.000 1.227 252 R HN 0.753 nan 8.270 nan 0.000 0.468 253 F N 1.754 121.610 119.950 -0.156 0.000 2.495 253 F HA 0.487 5.014 4.527 -0.000 0.000 0.327 253 F C -0.173 175.488 175.800 -0.233 0.000 1.103 253 F CA -0.650 57.264 58.000 -0.144 0.000 0.949 253 F CB 1.381 40.346 39.000 -0.059 0.000 1.142 253 F HN 0.032 nan 8.300 nan 0.000 0.457 254 L N 3.129 124.309 121.223 -0.072 0.000 2.322 254 L HA 0.484 4.824 4.340 -0.000 0.000 0.279 254 L C -0.303 176.484 176.870 -0.140 0.000 1.036 254 L CA -0.923 53.801 54.840 -0.193 0.000 0.807 254 L CB 1.812 43.698 42.059 -0.287 0.000 1.226 254 L HN 0.524 nan 8.230 nan 0.000 0.433 255 K N 4.003 124.260 120.400 -0.239 0.000 2.293 255 K HA 0.587 4.907 4.320 -0.000 0.000 0.267 255 K C -1.196 175.182 176.600 -0.370 0.000 1.010 255 K CA -0.427 55.580 56.287 -0.466 0.000 0.875 255 K CB 0.981 33.190 32.500 -0.484 0.000 1.106 255 K HN 0.508 nan 8.250 nan 0.000 0.450 256 I N 4.068 124.405 120.570 -0.389 0.000 2.433 256 I HA 0.416 4.586 4.170 -0.000 0.000 0.292 256 I C -0.290 175.630 176.117 -0.328 0.000 1.001 256 I CA -0.939 60.188 61.300 -0.288 0.000 1.119 256 I CB 1.913 39.784 38.000 -0.215 0.000 1.289 256 I HN 0.520 nan 8.210 nan 0.000 0.438 257 R N 5.000 125.316 120.500 -0.307 0.000 2.476 257 R HA 0.306 4.646 4.340 -0.000 0.000 0.305 257 R C -0.452 175.616 176.300 -0.386 0.000 0.965 257 R CA -0.389 55.501 56.100 -0.349 0.000 0.867 257 R CB 1.072 31.185 30.300 -0.312 0.000 1.176 257 R HN 0.692 nan 8.270 nan 0.000 0.447 258 E N 2.543 122.422 120.200 -0.535 0.000 2.328 258 E HA -0.265 4.085 4.350 -0.000 0.000 0.233 258 E C 0.505 176.494 176.600 -1.017 0.000 1.219 258 E CA 1.048 56.843 56.400 -1.009 0.000 0.717 258 E CB -1.024 28.403 29.700 -0.456 0.000 1.210 258 E HN 1.140 nan 8.360 nan 0.000 0.381 259 G N -0.343 108.021 108.800 -0.726 0.000 2.162 259 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.260 259 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.260 259 G C 0.130 174.928 174.900 -0.171 0.000 0.976 259 G CA 0.540 45.448 45.100 -0.320 0.000 0.655 259 G HN 0.293 nan 8.290 nan 0.000 0.533 260 R N -0.530 119.852 120.500 -0.197 0.000 2.599 260 R HA 0.605 4.945 4.340 -0.000 0.000 0.295 260 R C 0.193 176.421 176.300 -0.121 0.000 0.963 260 R CA -1.034 54.997 56.100 -0.115 0.000 0.883 260 R CB 1.546 31.790 30.300 -0.094 0.000 1.171 260 R HN 0.220 nan 8.270 nan 0.000 0.450 261 I N 4.490 125.017 120.570 -0.072 0.000 2.533 261 I HA 0.021 4.191 4.170 -0.000 0.000 0.284 261 I C 1.566 177.639 176.117 -0.073 0.000 1.109 261 I CA 0.435 61.689 61.300 -0.077 0.000 1.412 261 I CB 0.581 38.578 38.000 -0.006 0.000 1.396 261 I HN 0.708 nan 8.210 nan 0.000 0.543 262 I N 2.111 122.614 120.570 -0.113 0.000 4.403 262 I HA 0.419 4.588 4.170 -0.000 0.000 0.331 262 I C 0.295 176.361 176.117 -0.086 0.000 1.327 262 I CA -0.136 61.107 61.300 -0.095 0.000 1.175 262 I CB 0.357 38.283 38.000 -0.123 0.000 1.165 262 I HN 0.436 nan 8.210 nan 0.000 0.413 263 K N 1.816 122.150 120.400 -0.111 0.000 2.557 263 K HA 0.415 4.735 4.320 -0.000 0.000 0.261 263 K C -1.427 175.080 176.600 -0.154 0.000 0.932 263 K CA -0.429 55.796 56.287 -0.104 0.000 0.829 263 K CB 2.501 34.943 32.500 -0.097 0.000 1.358 263 K HN 0.090 nan 8.250 nan 0.000 0.430 264 E N 3.613 123.694 120.200 -0.200 0.000 2.134 264 E HA 0.332 4.681 4.350 -0.000 0.000 0.278 264 E C -0.706 175.474 176.600 -0.701 0.000 0.959 264 E CA -0.469 55.678 56.400 -0.422 0.000 0.783 264 E CB 1.461 30.927 29.700 -0.390 0.000 1.095 264 E HN 0.341 nan 8.360 nan 0.000 0.399 265 I N 3.842 124.072 120.570 -0.566 0.000 2.339 265 I HA 0.262 4.432 4.170 -0.000 0.000 0.290 265 I C -0.814 175.027 176.117 -0.460 0.000 0.994 265 I CA -0.754 60.301 61.300 -0.409 0.000 1.191 265 I CB 0.572 38.522 38.000 -0.085 0.000 1.343 265 I HN 0.371 nan 8.210 nan 0.000 0.458 266 F N 6.811 126.794 119.950 0.054 0.000 2.361 266 F HA 0.478 5.005 4.527 -0.000 0.000 0.364 266 F C -2.029 173.810 175.800 0.065 0.000 1.120 266 F CA -2.598 55.426 58.000 0.041 0.000 1.102 266 F CB 0.128 39.134 39.000 0.009 0.000 1.183 266 F HN 0.228 nan 8.300 nan 0.000 0.476 267 P HA 0.322 nan 4.420 nan 0.000 0.274 267 P C -0.130 177.255 177.300 0.142 0.000 1.246 267 P CA -0.385 62.823 63.100 0.180 0.000 0.795 267 P CB 0.848 32.679 31.700 0.219 0.000 1.006 268 T N -3.115 111.500 114.554 0.102 0.000 2.907 268 T HA 0.726 5.075 4.350 -0.000 0.000 0.290 268 T C 0.375 175.084 174.700 0.014 0.000 1.066 268 T CA 0.004 62.139 62.100 0.059 0.000 1.012 268 T CB 1.411 70.310 68.868 0.051 0.000 1.184 268 T HN 0.768 nan 8.240 nan 0.000 0.522 269 G N 1.072 109.856 108.800 -0.027 0.000 2.503 269 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.235 269 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.235 269 G C -0.310 174.542 174.900 -0.080 0.000 1.179 269 G CA -0.230 44.814 45.100 -0.094 0.000 0.944 269 G HN 0.893 nan 8.290 nan 0.000 0.580 270 R N 1.556 121.988 120.500 -0.114 0.000 2.429 270 R HA 0.340 4.680 4.340 -0.000 0.000 0.302 270 R C 1.378 177.670 176.300 -0.013 0.000 1.268 270 R CA 0.773 56.827 56.100 -0.078 0.000 1.090 270 R CB -0.217 30.018 30.300 -0.108 0.000 1.102 270 R HN 1.252 nan 8.270 nan 0.000 0.522 271 V N 1.435 121.353 119.914 0.007 0.000 3.427 271 V HA 0.154 4.274 4.120 -0.000 0.000 0.305 271 V C 1.939 178.071 176.094 0.063 0.000 1.412 271 V CA -0.147 62.182 62.300 0.050 0.000 1.086 271 V CB 0.066 31.924 31.823 0.057 0.000 0.964 271 V HN 0.476 nan 8.190 nan 0.000 0.439 272 K N 1.156 121.580 120.400 0.040 0.000 2.052 272 K HA -0.225 4.095 4.320 -0.000 0.000 0.215 272 K C 0.678 177.407 176.600 0.215 0.000 1.053 272 K CA 2.309 58.627 56.287 0.051 0.000 0.934 272 K CB -0.137 32.309 32.500 -0.089 0.000 0.717 272 K HN 0.811 nan 8.250 nan 0.000 0.450 273 H N -1.535 117.614 119.070 0.133 0.000 3.099 273 H HA 0.233 4.789 4.556 -0.000 0.000 0.342 273 H C -1.892 173.499 175.328 0.105 0.000 1.054 273 H CA -0.714 55.428 56.048 0.156 0.000 1.328 273 H CB 1.871 31.781 29.762 0.248 0.000 1.876 273 H HN 0.029 nan 8.280 nan 0.000 0.495 274 T N 4.599 119.274 114.554 0.201 0.000 3.172 274 T HA 0.303 4.653 4.350 -0.000 0.000 0.320 274 T C -1.385 173.366 174.700 0.086 0.000 1.085 274 T CA -0.975 61.233 62.100 0.179 0.000 1.052 274 T CB 1.676 70.607 68.868 0.105 0.000 1.107 274 T HN 0.719 nan 8.240 nan 0.000 0.458 275 E N 1.223 121.495 120.200 0.119 0.000 2.412 275 E HA 0.524 4.874 4.350 -0.000 0.000 0.279 275 E C -1.057 175.563 176.600 0.034 0.000 0.984 275 E CA -1.121 55.315 56.400 0.059 0.000 0.788 275 E CB 1.380 31.140 29.700 0.100 0.000 1.277 275 E HN 0.579 nan 8.360 nan 0.000 0.455 276 E N -0.176 120.025 120.200 0.002 0.000 2.389 276 E HA -0.194 4.156 4.350 -0.000 0.000 0.243 276 E C -0.674 175.915 176.600 -0.018 0.000 1.154 276 E CA 0.575 56.961 56.400 -0.024 0.000 0.723 276 E CB -2.227 27.434 29.700 -0.064 0.000 1.261 276 E HN 0.527 nan 8.360 nan 0.000 0.390 277 c N 1.129 119.722 118.600 -0.012 0.000 2.538 277 c HA 0.055 4.625 4.570 -0.000 0.000 0.408 277 c C 1.331 175.455 174.090 0.056 0.000 1.421 277 c CA 0.159 56.506 56.329 0.031 0.000 1.642 277 c CB -0.319 42.221 42.510 0.050 0.000 2.553 277 c HN 0.263 nan 8.230 nan 0.000 0.604 278 T N 3.981 118.608 114.554 0.121 0.000 2.762 278 T HA 0.327 4.676 4.350 -0.000 0.000 0.303 278 T C 0.002 174.842 174.700 0.233 0.000 0.977 278 T CA -0.231 61.978 62.100 0.181 0.000 0.961 278 T CB 0.040 69.065 68.868 0.262 0.000 0.944 278 T HN 0.795 nan 8.240 nan 0.000 0.481 279 c N 2.903 121.581 118.600 0.129 0.000 2.397 279 c HA 1.005 5.575 4.570 -0.000 0.000 0.343 279 c C 1.037 175.114 174.090 -0.022 0.000 1.188 279 c CA -0.585 55.794 56.329 0.083 0.000 1.992 279 c CB 0.949 43.489 42.510 0.051 0.000 2.358 279 c HN 1.075 nan 8.230 nan 0.000 0.518 280 G N 0.208 108.979 108.800 -0.048 0.000 2.677 280 G HA2 0.633 4.593 3.960 -0.000 0.000 0.291 280 G HA3 0.633 4.593 3.960 -0.000 0.000 0.291 280 G C -1.509 173.333 174.900 -0.097 0.000 1.435 280 G CA -0.498 44.574 45.100 -0.048 0.000 0.826 280 G HN 0.436 nan 8.290 nan 0.000 0.491 281 F N 1.561 121.514 119.950 0.006 0.000 2.466 281 F HA 0.428 4.955 4.527 -0.000 0.000 0.363 281 F C 1.563 177.057 175.800 -0.509 0.000 1.109 281 F CA 0.277 58.174 58.000 -0.171 0.000 1.161 281 F CB 1.662 40.611 39.000 -0.084 0.000 1.117 281 F HN 0.566 nan 8.300 nan 0.000 0.539 282 A N 2.515 124.993 122.820 -0.569 0.000 2.067 282 A HA 0.209 4.529 4.320 -0.000 0.000 0.217 282 A C 0.926 178.398 177.584 -0.187 0.000 1.156 282 A CA 1.218 52.854 52.037 -0.668 0.000 0.683 282 A CB -0.250 18.496 19.000 -0.423 0.000 0.808 282 A HN 0.715 nan 8.150 nan 0.000 0.455 283 S N -3.275 112.396 115.700 -0.049 0.000 2.669 283 S HA 0.209 4.679 4.470 -0.000 0.000 0.266 283 S C 0.058 174.659 174.600 0.002 0.000 1.149 283 S CA -0.187 58.003 58.200 -0.016 0.000 0.842 283 S CB -0.100 63.084 63.200 -0.028 0.000 1.160 283 S HN 0.014 nan 8.310 nan 0.000 0.487 284 N N 0.947 119.618 118.700 -0.049 0.000 2.348 284 N HA -0.034 4.705 4.740 -0.000 0.000 0.185 284 N C 1.663 177.163 175.510 -0.015 0.000 1.019 284 N CA 1.757 54.767 53.050 -0.068 0.000 0.880 284 N CB -0.550 37.907 38.487 -0.050 0.000 0.965 284 N HN 0.808 nan 8.380 nan 0.000 0.437 285 K N -0.283 120.114 120.400 -0.006 0.000 2.334 285 K HA 0.157 4.476 4.320 -0.000 0.000 0.195 285 K C 0.707 177.289 176.600 -0.031 0.000 1.045 285 K CA 0.595 56.873 56.287 -0.015 0.000 1.004 285 K CB 0.110 32.596 32.500 -0.023 0.000 0.837 285 K HN 0.126 nan 8.250 nan 0.000 0.510 286 T N 0.557 115.105 114.554 -0.010 0.000 2.928 286 T HA 0.575 4.925 4.350 -0.000 0.000 0.296 286 T C -0.767 173.886 174.700 -0.078 0.000 1.000 286 T CA -0.402 61.657 62.100 -0.069 0.000 0.989 286 T CB 1.363 70.188 68.868 -0.072 0.000 1.005 286 T HN 0.265 nan 8.240 nan 0.000 0.442 287 I N 2.715 123.155 120.570 -0.216 0.000 2.385 287 I HA 0.410 4.580 4.170 -0.000 0.000 0.294 287 I C 0.309 176.310 176.117 -0.193 0.000 0.988 287 I CA -0.566 60.544 61.300 -0.317 0.000 1.265 287 I CB 1.372 39.056 38.000 -0.527 0.000 1.388 287 I HN 0.559 nan 8.210 nan 0.000 0.480 288 E N 4.597 124.774 120.200 -0.038 0.000 2.288 288 E HA 0.579 4.929 4.350 -0.000 0.000 0.268 288 E C -1.605 175.048 176.600 0.088 0.000 0.885 288 E CA -0.698 55.714 56.400 0.020 0.000 0.767 288 E CB 2.372 32.266 29.700 0.322 0.000 1.220 288 E HN 0.495 nan 8.360 nan 0.000 0.427 289 c N 1.473 119.934 118.600 -0.232 0.000 2.797 289 c HA 0.815 5.385 4.570 -0.000 0.000 0.306 289 c C -0.408 173.436 174.090 -0.411 0.000 1.207 289 c CA -0.769 55.520 56.329 -0.067 0.000 1.507 289 c CB 1.140 43.692 42.510 0.071 0.000 2.028 289 c HN 0.794 nan 8.230 nan 0.000 0.475 290 A N 1.452 124.169 122.820 -0.171 0.000 2.285 290 A HA 0.771 5.091 4.320 -0.000 0.000 0.310 290 A C -0.241 177.351 177.584 0.012 0.000 1.266 290 A CA -0.214 51.730 52.037 -0.156 0.000 0.832 290 A CB 0.050 18.928 19.000 -0.204 0.000 1.163 290 A HN 1.003 nan 8.150 nan 0.000 0.499 291 c N 0.735 119.352 118.600 0.028 0.000 2.803 291 c HA 0.812 5.382 4.570 -0.000 0.000 0.389 291 c C 0.444 174.561 174.090 0.044 0.000 1.433 291 c CA -0.883 55.473 56.329 0.044 0.000 1.714 291 c CB 1.214 43.759 42.510 0.058 0.000 2.106 291 c HN 0.931 nan 8.230 nan 0.000 0.480 292 R N 1.095 121.625 120.500 0.050 0.000 2.387 292 R HA 0.422 4.762 4.340 -0.000 0.000 0.314 292 R C -1.560 174.787 176.300 0.078 0.000 0.958 292 R CA -0.032 56.090 56.100 0.037 0.000 0.846 292 R CB 0.743 31.053 30.300 0.017 0.000 1.147 292 R HN 0.836 nan 8.270 nan 0.000 0.447 293 D N 2.941 123.337 120.400 -0.008 0.000 2.349 293 D HA 0.093 4.733 4.640 -0.000 0.000 0.232 293 D C -0.283 175.826 176.300 -0.319 0.000 1.071 293 D CA -0.323 53.586 54.000 -0.151 0.000 0.832 293 D CB 1.563 42.327 40.800 -0.061 0.000 1.086 293 D HN 0.610 nan 8.370 nan 0.000 0.504 294 N N 1.531 119.855 118.700 -0.626 0.000 2.280 294 N HA 0.056 4.796 4.740 -0.000 0.000 0.192 294 N C 0.508 175.760 175.510 -0.430 0.000 1.109 294 N CA 0.297 53.121 53.050 -0.376 0.000 0.855 294 N CB 0.569 38.951 38.487 -0.175 0.000 0.974 294 N HN 0.156 nan 8.380 nan 0.000 0.482 295 S N -1.442 113.871 115.700 -0.644 0.000 2.891 295 S HA 0.175 4.645 4.470 -0.000 0.000 0.247 295 S C 0.660 174.925 174.600 -0.558 0.000 1.063 295 S CA 0.036 57.816 58.200 -0.701 0.000 0.857 295 S CB -0.025 62.443 63.200 -1.219 0.000 0.800 295 S HN 0.269 nan 8.310 nan 0.000 0.540 296 Y N 1.367 121.566 120.300 -0.168 0.000 2.535 296 Y HA 0.455 5.005 4.550 -0.000 0.000 0.266 296 Y C 1.117 176.949 175.900 -0.113 0.000 1.088 296 Y CA 0.183 58.219 58.100 -0.107 0.000 1.285 296 Y CB 0.384 38.801 38.460 -0.072 0.000 1.166 296 Y HN 0.193 nan 8.280 nan 0.000 0.525 297 T N -1.240 113.314 114.554 0.000 0.000 2.868 297 T HA 0.649 4.999 4.350 -0.000 0.000 0.306 297 T C 0.088 174.724 174.700 -0.108 0.000 1.224 297 T CA -0.120 61.940 62.100 -0.067 0.000 1.012 297 T CB 1.516 70.345 68.868 -0.065 0.000 1.221 297 T HN 0.006 nan 8.240 nan 0.000 0.499 298 A N 2.327 125.051 122.820 -0.160 0.000 2.275 298 A HA 0.358 4.678 4.320 -0.000 0.000 0.212 298 A C 0.700 178.201 177.584 -0.139 0.000 1.201 298 A CA 0.105 52.057 52.037 -0.142 0.000 0.843 298 A CB -0.232 18.688 19.000 -0.135 0.000 0.873 298 A HN 0.692 nan 8.150 nan 0.000 0.492 299 K N 1.282 121.571 120.400 -0.186 0.000 2.350 299 K HA 0.233 4.553 4.320 -0.000 0.000 0.279 299 K C -0.246 176.341 176.600 -0.022 0.000 1.027 299 K CA -0.188 56.048 56.287 -0.084 0.000 0.969 299 K CB 0.672 33.115 32.500 -0.095 0.000 0.954 299 K HN 0.304 nan 8.250 nan 0.000 0.474 300 R N 3.330 123.837 120.500 0.012 0.000 2.442 300 R HA 0.100 4.440 4.340 -0.000 0.000 0.291 300 R C -2.308 174.054 176.300 0.104 0.000 1.069 300 R CA -1.816 54.312 56.100 0.046 0.000 1.022 300 R CB 0.062 30.390 30.300 0.047 0.000 0.976 300 R HN 0.340 nan 8.270 nan 0.000 0.443 301 P HA -0.075 nan 4.420 nan 0.000 0.264 301 P C -0.990 176.447 177.300 0.228 0.000 1.193 301 P CA 0.436 63.626 63.100 0.150 0.000 0.763 301 P CB 0.262 32.036 31.700 0.124 0.000 0.810 302 F N 4.779 124.850 119.950 0.201 0.000 2.382 302 F HA 0.325 4.852 4.527 -0.000 0.000 0.361 302 F C -0.612 175.456 175.800 0.447 0.000 1.109 302 F CA -0.764 57.401 58.000 0.275 0.000 1.031 302 F CB 0.866 40.042 39.000 0.294 0.000 1.234 302 F HN -0.032 nan 8.300 nan 0.000 0.445 303 V N 6.036 125.930 119.914 -0.032 0.000 2.465 303 V HA 0.324 4.444 4.120 -0.000 0.000 0.279 303 V C -0.341 175.751 176.094 -0.003 0.000 1.045 303 V CA -0.715 61.661 62.300 0.127 0.000 0.938 303 V CB 1.266 33.175 31.823 0.144 0.000 0.986 303 V HN 0.572 nan 8.190 nan 0.000 0.467 304 K N 5.110 125.618 120.400 0.181 0.000 2.394 304 K HA 0.575 4.894 4.320 -0.000 0.000 0.260 304 K C -1.138 175.436 176.600 -0.043 0.000 0.967 304 K CA -0.483 55.814 56.287 0.016 0.000 0.855 304 K CB 2.103 34.566 32.500 -0.062 0.000 1.101 304 K HN 0.538 nan 8.250 nan 0.000 0.433 305 L N 3.533 124.637 121.223 -0.199 0.000 2.298 305 L HA 0.304 4.644 4.340 -0.000 0.000 0.284 305 L C -0.566 176.145 176.870 -0.265 0.000 1.013 305 L CA -0.710 53.941 54.840 -0.315 0.000 0.824 305 L CB 0.958 42.651 42.059 -0.610 0.000 1.221 305 L HN 0.593 nan 8.230 nan 0.000 0.418 306 N N 3.919 122.509 118.700 -0.183 0.000 2.401 306 N HA 0.030 4.770 4.740 -0.000 0.000 0.255 306 N C 0.640 176.029 175.510 -0.201 0.000 1.110 306 N CA -0.170 52.792 53.050 -0.146 0.000 0.949 306 N CB 1.715 40.160 38.487 -0.070 0.000 1.110 306 N HN 0.554 nan 8.380 nan 0.000 0.490 307 V N 0.984 120.757 119.914 -0.236 0.000 3.630 307 V HA 0.169 4.288 4.120 -0.000 0.000 0.273 307 V C 1.180 177.241 176.094 -0.056 0.000 1.248 307 V CA 0.791 62.923 62.300 -0.281 0.000 1.170 307 V CB -0.498 31.113 31.823 -0.354 0.000 0.899 307 V HN 0.538 nan 8.190 nan 0.000 0.457 308 E N 1.451 121.627 120.200 -0.039 0.000 2.251 308 E HA -0.002 4.348 4.350 -0.000 0.000 0.194 308 E C 2.072 178.674 176.600 0.004 0.000 0.964 308 E CA 1.172 57.571 56.400 -0.001 0.000 0.868 308 E CB 0.294 29.992 29.700 -0.003 0.000 0.828 308 E HN 0.825 nan 8.360 nan 0.000 0.481 309 T N -2.148 112.401 114.554 -0.009 0.000 3.023 309 T HA 0.044 4.394 4.350 -0.000 0.000 0.253 309 T C 0.014 174.715 174.700 0.002 0.000 1.038 309 T CA -0.172 61.929 62.100 0.001 0.000 0.962 309 T CB 0.194 69.064 68.868 0.002 0.000 1.018 309 T HN -0.144 nan 8.240 nan 0.000 0.521 310 D N 2.458 122.853 120.400 -0.010 0.000 2.705 310 D HA -0.116 4.524 4.640 -0.000 0.000 0.240 310 D C -0.185 176.100 176.300 -0.024 0.000 1.137 310 D CA 1.497 55.497 54.000 -0.001 0.000 0.677 310 D CB -1.772 39.062 40.800 0.057 0.000 1.049 310 D HN 0.805 nan 8.370 nan 0.000 0.427 311 T N -2.784 111.741 114.554 -0.047 0.000 2.876 311 T HA 0.799 5.149 4.350 -0.000 0.000 0.289 311 T C -0.272 174.401 174.700 -0.045 0.000 1.014 311 T CA -0.534 61.555 62.100 -0.019 0.000 0.986 311 T CB 2.745 71.619 68.868 0.009 0.000 1.021 311 T HN 0.343 nan 8.240 nan 0.000 0.458 312 A N 1.998 124.815 122.820 -0.006 0.000 2.386 312 A HA 0.824 5.144 4.320 -0.000 0.000 0.311 312 A C -0.576 177.068 177.584 0.099 0.000 1.068 312 A CA -0.810 51.225 52.037 -0.003 0.000 0.743 312 A CB 1.598 20.569 19.000 -0.048 0.000 1.258 312 A HN 0.952 nan 8.150 nan 0.000 0.429 313 E N 1.207 121.513 120.200 0.178 0.000 2.312 313 E HA 0.740 5.090 4.350 -0.000 0.000 0.267 313 E C -1.631 175.152 176.600 0.306 0.000 0.894 313 E CA -0.573 55.964 56.400 0.229 0.000 0.773 313 E CB 1.689 31.601 29.700 0.353 0.000 1.241 313 E HN 0.602 nan 8.360 nan 0.000 0.432 314 I N 3.516 124.143 120.570 0.095 0.000 2.512 314 I HA 0.492 4.662 4.170 -0.000 0.000 0.287 314 I C -0.559 175.419 176.117 -0.232 0.000 1.069 314 I CA -0.807 60.549 61.300 0.094 0.000 1.056 314 I CB 1.530 39.600 38.000 0.116 0.000 1.229 314 I HN 0.322 nan 8.210 nan 0.000 0.429 315 R N 5.582 125.871 120.500 -0.352 0.000 2.771 315 R HA 0.627 4.967 4.340 -0.000 0.000 0.274 315 R C -0.992 175.250 176.300 -0.097 0.000 0.987 315 R CA -1.138 54.657 56.100 -0.508 0.000 0.908 315 R CB 2.265 31.847 30.300 -1.196 0.000 1.213 315 R HN 0.478 nan 8.270 nan 0.000 0.468 316 L N 1.894 123.080 121.223 -0.062 0.000 2.483 316 L HA 0.156 4.496 4.340 -0.000 0.000 0.275 316 L C 0.824 177.767 176.870 0.122 0.000 1.220 316 L CA 0.336 55.202 54.840 0.044 0.000 0.833 316 L CB 0.135 42.187 42.059 -0.013 0.000 1.102 316 L HN 0.366 nan 8.230 nan 0.000 0.490 317 M N 2.120 121.801 119.600 0.136 0.000 2.227 317 M HA -0.011 4.469 4.480 -0.000 0.000 0.349 317 M C 0.919 177.238 176.300 0.031 0.000 1.443 317 M CA -0.034 55.307 55.300 0.068 0.000 1.110 317 M CB 0.749 33.342 32.600 -0.012 0.000 1.773 317 M HN 0.764 nan 8.290 nan 0.000 0.463 318 c N 2.816 121.429 118.600 0.020 0.000 2.481 318 c HA -0.007 4.563 4.570 -0.000 0.000 0.275 318 c C 1.628 175.731 174.090 0.022 0.000 1.419 318 c CA 0.429 56.774 56.329 0.027 0.000 1.773 318 c CB -0.591 41.933 42.510 0.025 0.000 1.862 318 c HN 0.887 nan 8.230 nan 0.000 0.530 319 T N 0.967 115.496 114.554 -0.041 0.000 2.906 319 T HA -0.025 4.325 4.350 -0.000 0.000 0.320 319 T C 1.131 175.772 174.700 -0.097 0.000 1.088 319 T CA 0.744 62.784 62.100 -0.100 0.000 1.120 319 T CB 0.511 69.256 68.868 -0.204 0.000 1.000 319 T HN 0.778 nan 8.240 nan 0.000 0.550 320 E N 1.299 121.357 120.200 -0.236 0.000 2.481 320 E HA 0.050 4.400 4.350 -0.000 0.000 0.195 320 E C 0.335 176.381 176.600 -0.923 0.000 1.047 320 E CA 0.191 56.288 56.400 -0.504 0.000 0.867 320 E CB 0.057 29.582 29.700 -0.292 0.000 0.858 320 E HN 0.438 nan 8.360 nan 0.000 0.513 321 T N 2.352 116.556 114.554 -0.582 0.000 3.579 321 T HA 0.126 4.476 4.350 -0.000 0.000 0.328 321 T C -0.971 173.452 174.700 -0.461 0.000 1.481 321 T CA -0.566 61.210 62.100 -0.541 0.000 1.144 321 T CB -0.598 68.010 68.868 -0.433 0.000 1.205 321 T HN 0.082 nan 8.240 nan 0.000 0.812 322 Y N 1.545 121.719 120.300 -0.210 0.000 2.620 322 Y HA 0.095 4.645 4.550 -0.000 0.000 0.330 322 Y C 1.238 177.008 175.900 -0.218 0.000 1.186 322 Y CA -1.201 56.788 58.100 -0.184 0.000 1.467 322 Y CB 0.002 38.388 38.460 -0.124 0.000 1.262 322 Y HN 0.460 nan 8.280 nan 0.000 0.550 323 L N 1.245 122.436 121.223 -0.052 0.000 2.585 323 L HA 0.135 4.475 4.340 -0.000 0.000 0.226 323 L C 0.595 177.442 176.870 -0.039 0.000 1.113 323 L CA 0.098 54.871 54.840 -0.112 0.000 0.876 323 L CB 0.070 42.046 42.059 -0.139 0.000 1.072 323 L HN 0.553 nan 8.230 nan 0.000 0.468 324 D N -0.122 120.270 120.400 -0.014 0.000 2.411 324 D HA 0.292 4.932 4.640 -0.000 0.000 0.251 324 D C -0.408 175.881 176.300 -0.018 0.000 1.201 324 D CA 0.296 54.286 54.000 -0.017 0.000 0.996 324 D CB 1.360 42.142 40.800 -0.030 0.000 1.101 324 D HN -0.206 nan 8.370 nan 0.000 0.504 325 T N 1.943 116.481 114.554 -0.027 0.000 3.011 325 T HA 0.430 4.780 4.350 -0.000 0.000 0.303 325 T C -2.559 172.110 174.700 -0.052 0.000 0.997 325 T CA -1.025 61.053 62.100 -0.037 0.000 1.007 325 T CB 2.041 70.884 68.868 -0.042 0.000 1.017 325 T HN 0.174 nan 8.240 nan 0.000 0.443 326 P HA 0.533 nan 4.420 nan 0.000 0.274 326 P C -0.582 176.697 177.300 -0.035 0.000 1.256 326 P CA -0.695 62.378 63.100 -0.045 0.000 0.795 326 P CB 0.627 32.297 31.700 -0.049 0.000 1.038 327 R N -1.017 119.474 120.500 -0.015 0.000 2.710 327 R HA 0.664 5.004 4.340 -0.000 0.000 0.270 327 R C -2.967 173.350 176.300 0.029 0.000 1.021 327 R CA -1.959 54.147 56.100 0.009 0.000 0.889 327 R CB 0.434 30.772 30.300 0.063 0.000 1.243 327 R HN 0.166 nan 8.270 nan 0.000 0.464 328 P HA 0.183 nan 4.420 nan 0.000 0.323 328 P C -0.876 176.492 177.300 0.112 0.000 1.309 328 P CA -0.335 62.804 63.100 0.065 0.000 0.739 328 P CB 0.191 31.919 31.700 0.047 0.000 1.454 329 D N -0.132 120.320 120.400 0.086 0.000 2.362 329 D HA 0.093 4.733 4.640 -0.000 0.000 0.242 329 D C -0.099 176.237 176.300 0.060 0.000 1.132 329 D CA 0.318 54.350 54.000 0.053 0.000 0.907 329 D CB -0.213 40.602 40.800 0.024 0.000 1.195 329 D HN 0.207 nan 8.370 nan 0.000 0.429 330 D N 0.017 120.356 120.400 -0.101 0.000 2.455 330 D HA 0.283 4.923 4.640 -0.000 0.000 0.241 330 D C 1.559 177.719 176.300 -0.234 0.000 1.138 330 D CA 0.602 54.383 54.000 -0.364 0.000 0.877 330 D CB 0.762 41.367 40.800 -0.325 0.000 1.187 330 D HN 0.596 nan 8.370 nan 0.000 0.451 331 G N 1.603 110.204 108.800 -0.331 0.000 2.189 331 G HA2 -0.366 3.593 3.960 -0.000 0.000 0.267 331 G HA3 -0.366 3.593 3.960 -0.000 0.000 0.267 331 G C 1.047 176.001 174.900 0.090 0.000 0.975 331 G CA 1.018 46.084 45.100 -0.055 0.000 0.644 331 G HN 0.597 nan 8.290 nan 0.000 0.537 332 S N -0.821 114.983 115.700 0.174 0.000 2.524 332 S HA 0.390 4.859 4.470 -0.000 0.000 0.216 332 S C 1.062 175.723 174.600 0.103 0.000 0.987 332 S CA 0.101 58.370 58.200 0.115 0.000 0.909 332 S CB 0.136 63.392 63.200 0.093 0.000 0.781 332 S HN 0.506 nan 8.310 nan 0.000 0.521 333 I N 4.495 125.156 120.570 0.150 0.000 2.389 333 I HA 0.107 4.277 4.170 -0.000 0.000 0.295 333 I C 0.745 176.882 176.117 0.033 0.000 1.117 333 I CA -0.275 61.031 61.300 0.011 0.000 1.317 333 I CB 0.168 38.062 38.000 -0.177 0.000 1.431 333 I HN 0.286 nan 8.210 nan 0.000 0.521 334 T N 2.754 117.314 114.554 0.010 0.000 2.868 334 T HA 0.685 5.034 4.350 -0.000 0.000 0.292 334 T C 0.493 175.191 174.700 -0.004 0.000 1.028 334 T CA 0.072 62.177 62.100 0.009 0.000 1.059 334 T CB 1.808 70.677 68.868 0.002 0.000 0.991 334 T HN 1.005 nan 8.240 nan 0.000 0.531 335 G N 1.928 110.727 108.800 -0.002 0.000 2.483 335 G HA2 0.180 4.139 3.960 -0.000 0.000 0.521 335 G HA3 0.180 4.139 3.960 -0.000 0.000 0.521 335 G C -2.768 172.128 174.900 -0.006 0.000 1.278 335 G CA -0.497 44.597 45.100 -0.009 0.000 0.965 335 G HN 0.887 nan 8.290 nan 0.000 0.504 336 P HA 0.427 nan 4.420 nan 0.000 0.307 336 P C 1.237 178.530 177.300 -0.012 0.000 1.306 336 P CA 0.145 63.239 63.100 -0.011 0.000 0.742 336 P CB 0.216 31.906 31.700 -0.016 0.000 1.349 337 c N -0.473 118.120 118.600 -0.010 0.000 2.432 337 c HA -0.058 4.511 4.570 -0.000 0.000 0.282 337 c C 2.219 176.291 174.090 -0.030 0.000 1.388 337 c CA 0.824 57.148 56.329 -0.007 0.000 1.777 337 c CB -1.381 41.131 42.510 0.004 0.000 1.882 337 c HN 0.617 nan 8.230 nan 0.000 0.520 338 E N 0.734 120.906 120.200 -0.046 0.000 2.481 338 E HA 0.028 4.378 4.350 -0.000 0.000 0.195 338 E C 0.570 177.131 176.600 -0.066 0.000 1.047 338 E CA 0.225 56.586 56.400 -0.066 0.000 0.867 338 E CB -0.371 29.282 29.700 -0.078 0.000 0.858 338 E HN 0.403 nan 8.360 nan 0.000 0.513 339 S N 2.534 118.199 115.700 -0.058 0.000 2.537 339 S HA 0.033 4.503 4.470 -0.000 0.000 0.286 339 S C 0.977 175.525 174.600 -0.087 0.000 1.299 339 S CA -0.435 57.726 58.200 -0.065 0.000 1.067 339 S CB 0.604 63.771 63.200 -0.054 0.000 0.864 339 S HN 0.191 nan 8.310 nan 0.000 0.494 340 N N 3.047 121.699 118.700 -0.080 0.000 2.004 340 N HA -0.081 4.659 4.740 -0.000 0.000 0.196 340 N C 1.761 177.190 175.510 -0.135 0.000 1.064 340 N CA 1.791 54.792 53.050 -0.081 0.000 0.855 340 N CB -0.615 37.851 38.487 -0.034 0.000 1.056 340 N HN 0.695 nan 8.380 nan 0.000 0.423 341 G N -0.594 108.127 108.800 -0.131 0.000 2.732 341 G HA2 0.077 4.037 3.960 -0.000 0.000 0.206 341 G HA3 0.077 4.037 3.960 -0.000 0.000 0.206 341 G C -0.109 174.751 174.900 -0.068 0.000 1.253 341 G CA -0.043 45.012 45.100 -0.076 0.000 0.796 341 G HN 0.140 nan 8.290 nan 0.000 0.616 342 D N -0.041 120.307 120.400 -0.087 0.000 2.268 342 D HA 0.439 5.079 4.640 -0.000 0.000 0.249 342 D C 0.073 176.325 176.300 -0.080 0.000 1.008 342 D CA -0.376 53.584 54.000 -0.067 0.000 0.939 342 D CB 1.666 42.438 40.800 -0.046 0.000 1.170 342 D HN 0.169 nan 8.370 nan 0.000 0.468 343 K N -0.122 120.241 120.400 -0.061 0.000 3.209 343 K HA -0.189 4.131 4.320 -0.000 0.000 0.289 343 K C 1.179 177.732 176.600 -0.079 0.000 1.191 343 K CA 0.602 56.852 56.287 -0.062 0.000 0.851 343 K CB -1.196 31.274 32.500 -0.050 0.000 1.242 343 K HN 0.616 nan 8.250 nan 0.000 0.480 344 G N 0.789 109.537 108.800 -0.086 0.000 2.448 344 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.218 344 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.218 344 G C 0.463 175.285 174.900 -0.131 0.000 1.135 344 G CA 0.601 45.641 45.100 -0.100 0.000 0.784 344 G HN 0.486 nan 8.290 nan 0.000 0.543 345 S N -0.126 115.494 115.700 -0.133 0.000 2.585 345 S HA 0.518 4.988 4.470 -0.000 0.000 0.273 345 S C 0.679 175.207 174.600 -0.121 0.000 1.339 345 S CA 0.328 58.433 58.200 -0.158 0.000 1.028 345 S CB 1.004 64.118 63.200 -0.143 0.000 0.906 345 S HN 1.792 nan 8.310 nan 0.000 0.528 346 G N 0.738 109.467 108.800 -0.119 0.000 2.860 346 G HA2 0.423 4.382 3.960 -0.000 0.000 0.553 346 G HA3 0.423 4.382 3.960 -0.000 0.000 0.553 346 G C 0.005 174.856 174.900 -0.081 0.000 1.439 346 G CA -0.289 44.761 45.100 -0.083 0.000 0.879 346 G HN 2.246 nan 8.290 nan 0.000 0.545 347 G N -1.447 107.325 108.800 -0.047 0.000 2.342 347 G HA2 0.705 4.665 3.960 -0.000 0.000 0.297 347 G HA3 0.705 4.665 3.960 -0.000 0.000 0.297 347 G C -1.462 173.442 174.900 0.007 0.000 1.313 347 G CA 0.127 45.207 45.100 -0.034 0.000 0.830 347 G HN 1.840 nan 8.290 nan 0.000 0.506 348 I N -0.307 120.264 120.570 0.001 0.000 2.785 348 I HA 0.419 4.589 4.170 -0.000 0.000 0.293 348 I C -0.514 175.530 176.117 -0.122 0.000 1.446 348 I CA -0.873 60.438 61.300 0.019 0.000 1.028 348 I CB 2.198 40.229 38.000 0.052 0.000 1.349 348 I HN 0.626 nan 8.210 nan 0.000 0.438 349 K N 3.953 124.079 120.400 -0.456 0.000 2.382 349 K HA 0.492 4.811 4.320 -0.000 0.000 0.275 349 K C -0.301 176.223 176.600 -0.127 0.000 1.009 349 K CA 0.088 56.095 56.287 -0.467 0.000 0.970 349 K CB 0.911 32.799 32.500 -1.021 0.000 0.934 349 K HN 0.751 nan 8.250 nan 0.000 0.479 350 G N 1.697 110.497 108.800 -0.000 0.000 2.542 350 G HA2 0.500 4.460 3.960 -0.000 0.000 0.311 350 G HA3 0.500 4.460 3.960 -0.000 0.000 0.311 350 G C -0.419 174.593 174.900 0.188 0.000 1.298 350 G CA -0.872 44.290 45.100 0.103 0.000 0.973 350 G HN 0.755 nan 8.290 nan 0.000 0.487 351 G N -0.703 108.220 108.800 0.205 0.000 2.554 351 G HA2 0.491 4.451 3.960 -0.000 0.000 0.238 351 G HA3 0.491 4.451 3.960 -0.000 0.000 0.238 351 G C -1.012 174.090 174.900 0.336 0.000 1.259 351 G CA 0.055 45.292 45.100 0.229 0.000 0.843 351 G HN 1.109 nan 8.290 nan 0.000 0.582 352 F N 1.078 121.061 119.950 0.054 0.000 2.684 352 F HA 0.457 4.984 4.527 -0.000 0.000 0.329 352 F C -1.485 174.247 175.800 -0.114 0.000 1.094 352 F CA -1.094 56.851 58.000 -0.091 0.000 1.116 352 F CB 0.635 39.603 39.000 -0.053 0.000 1.366 352 F HN 0.653 nan 8.300 nan 0.000 0.567 353 V N 5.588 125.153 119.914 -0.581 0.000 3.087 353 V HA 0.574 4.693 4.120 -0.000 0.000 0.306 353 V C -1.480 174.261 176.094 -0.588 0.000 1.187 353 V CA -0.565 61.387 62.300 -0.579 0.000 0.999 353 V CB 2.584 34.330 31.823 -0.130 0.000 1.049 353 V HN 0.858 nan 8.190 nan 0.000 0.431 354 H N 2.869 121.793 119.070 -0.242 0.000 2.463 354 H HA 0.548 5.104 4.556 -0.000 0.000 0.332 354 H C -0.413 174.973 175.328 0.095 0.000 1.127 354 H CA -0.219 55.788 56.048 -0.069 0.000 1.238 354 H CB 1.521 31.236 29.762 -0.078 0.000 1.478 354 H HN 0.607 nan 8.280 nan 0.000 0.499 355 Q N 3.167 123.160 119.800 0.323 0.000 2.394 355 Q HA 0.296 4.636 4.340 -0.000 0.000 0.259 355 Q C -0.833 175.313 176.000 0.243 0.000 1.021 355 Q CA -0.851 55.139 55.803 0.313 0.000 0.805 355 Q CB 0.505 29.546 28.738 0.505 0.000 1.226 355 Q HN 0.600 nan 8.270 nan 0.000 0.476 356 R N 3.738 124.344 120.500 0.177 0.000 2.207 356 R HA 0.402 4.742 4.340 -0.000 0.000 0.334 356 R C -0.522 175.848 176.300 0.116 0.000 1.013 356 R CA 0.095 56.271 56.100 0.126 0.000 0.858 356 R CB 0.919 31.267 30.300 0.080 0.000 1.094 356 R HN 0.509 nan 8.270 nan 0.000 0.457 357 M N 0.804 120.476 119.600 0.120 0.000 2.705 357 M HA 0.362 4.842 4.480 -0.000 0.000 0.311 357 M C 1.225 177.564 176.300 0.065 0.000 1.214 357 M CA -0.437 54.922 55.300 0.097 0.000 0.920 357 M CB 1.763 34.435 32.600 0.120 0.000 1.687 357 M HN 0.680 nan 8.290 nan 0.000 0.481 358 A N 0.171 123.019 122.820 0.046 0.000 1.881 358 A HA -0.159 4.161 4.320 -0.000 0.000 0.219 358 A C 1.531 179.131 177.584 0.028 0.000 1.215 358 A CA 2.453 54.507 52.037 0.029 0.000 0.648 358 A CB -0.630 18.382 19.000 0.020 0.000 0.832 358 A HN 0.706 nan 8.150 nan 0.000 0.455 359 S N -1.250 114.469 115.700 0.032 0.000 2.835 359 S HA 0.381 4.851 4.470 -0.000 0.000 0.248 359 S C -0.278 174.349 174.600 0.044 0.000 1.070 359 S CA -0.388 57.830 58.200 0.029 0.000 1.090 359 S CB 0.089 63.300 63.200 0.018 0.000 0.978 359 S HN 0.557 nan 8.310 nan 0.000 0.510 360 K N 1.284 121.725 120.400 0.068 0.000 2.557 360 K HA 0.492 4.812 4.320 -0.000 0.000 0.261 360 K C -2.134 174.552 176.600 0.144 0.000 0.932 360 K CA -0.556 55.794 56.287 0.105 0.000 0.829 360 K CB 1.854 34.419 32.500 0.110 0.000 1.358 360 K HN 0.246 nan 8.250 nan 0.000 0.430 361 I N 2.184 122.848 120.570 0.157 0.000 2.436 361 I HA 0.487 4.656 4.170 -0.000 0.000 0.289 361 I C -0.312 175.880 176.117 0.125 0.000 1.010 361 I CA -0.298 61.093 61.300 0.153 0.000 1.098 361 I CB 1.670 39.736 38.000 0.110 0.000 1.266 361 I HN 0.686 nan 8.210 nan 0.000 0.434 362 G N 6.438 115.283 108.800 0.074 0.000 2.367 362 G HA2 0.539 4.499 3.960 -0.000 0.000 0.314 362 G HA3 0.539 4.499 3.960 -0.000 0.000 0.314 362 G C -0.786 173.969 174.900 -0.242 0.000 1.130 362 G CA -0.654 44.201 45.100 -0.408 0.000 0.864 362 G HN 0.620 nan 8.290 nan 0.000 0.486 363 R N 1.138 121.392 120.500 -0.410 0.000 2.337 363 R HA 0.245 4.584 4.340 -0.000 0.000 0.319 363 R C -1.311 174.697 176.300 -0.486 0.000 0.954 363 R CA -0.516 55.442 56.100 -0.237 0.000 0.840 363 R CB 1.526 31.847 30.300 0.035 0.000 1.164 363 R HN 0.563 nan 8.270 nan 0.000 0.472 364 W N 3.179 124.222 121.300 -0.429 0.000 2.417 364 W HA 0.390 5.049 4.660 -0.000 0.000 0.317 364 W C -0.302 175.984 176.519 -0.389 0.000 1.121 364 W CA -0.110 57.007 57.345 -0.380 0.000 1.208 364 W CB 0.788 29.960 29.460 -0.478 0.000 1.253 364 W HN 0.427 nan 8.180 nan 0.000 0.533 365 Y N 0.884 121.326 120.300 0.236 0.000 2.581 365 Y HA 0.590 5.139 4.550 -0.000 0.000 0.345 365 Y C 0.223 176.241 175.900 0.196 0.000 1.036 365 Y CA -1.316 56.912 58.100 0.214 0.000 1.042 365 Y CB 2.133 40.659 38.460 0.110 0.000 1.289 365 Y HN 0.320 nan 8.280 nan 0.000 0.471 366 S N 1.497 117.398 115.700 0.335 0.000 2.599 366 S HA 0.951 5.420 4.470 -0.000 0.000 0.294 366 S C -1.102 173.616 174.600 0.196 0.000 1.094 366 S CA -1.022 57.335 58.200 0.263 0.000 0.931 366 S CB 2.773 66.069 63.200 0.159 0.000 1.093 366 S HN 0.873 nan 8.310 nan 0.000 0.488 367 R N -0.508 120.106 120.500 0.189 0.000 2.629 367 R HA 0.544 4.884 4.340 -0.000 0.000 0.266 367 R C -0.854 175.515 176.300 0.115 0.000 1.051 367 R CA -0.689 55.466 56.100 0.093 0.000 0.895 367 R CB 0.565 30.837 30.300 -0.047 0.000 1.246 367 R HN 0.780 nan 8.270 nan 0.000 0.459 368 T N 0.492 115.088 114.554 0.071 0.000 2.939 368 T HA 0.012 4.361 4.350 -0.000 0.000 0.319 368 T C 1.155 175.896 174.700 0.068 0.000 1.082 368 T CA -0.360 61.777 62.100 0.061 0.000 1.133 368 T CB 0.423 69.303 68.868 0.021 0.000 1.019 368 T HN 0.600 nan 8.240 nan 0.000 0.548 369 M N 1.835 121.474 119.600 0.065 0.000 2.175 369 M HA 0.090 4.570 4.480 -0.000 0.000 0.264 369 M C 1.466 177.790 176.300 0.040 0.000 1.063 369 M CA 0.994 56.331 55.300 0.062 0.000 1.119 369 M CB -0.688 31.941 32.600 0.048 0.000 1.377 369 M HN 0.826 nan 8.290 nan 0.000 0.415 370 S N -0.353 115.361 115.700 0.023 0.000 2.562 370 S HA 0.175 4.645 4.470 -0.000 0.000 0.275 370 S C 1.040 175.639 174.600 -0.001 0.000 1.281 370 S CA -0.479 57.726 58.200 0.008 0.000 1.045 370 S CB 0.835 64.033 63.200 -0.003 0.000 0.962 370 S HN 0.305 nan 8.310 nan 0.000 0.503 371 K N 2.072 122.471 120.400 -0.003 0.000 2.288 371 K HA -0.001 4.318 4.320 -0.000 0.000 0.201 371 K C 0.896 177.484 176.600 -0.019 0.000 1.048 371 K CA 1.246 57.529 56.287 -0.006 0.000 0.956 371 K CB 0.042 32.542 32.500 0.001 0.000 0.746 371 K HN 0.614 nan 8.250 nan 0.000 0.461 372 T N -0.369 114.168 114.554 -0.029 0.000 2.958 372 T HA 0.151 4.501 4.350 -0.000 0.000 0.256 372 T C 0.083 174.743 174.700 -0.068 0.000 0.983 372 T CA -0.036 62.038 62.100 -0.043 0.000 0.924 372 T CB 0.757 69.603 68.868 -0.035 0.000 1.136 372 T HN -0.029 nan 8.240 nan 0.000 0.506 373 K N 1.208 121.567 120.400 -0.069 0.000 2.350 373 K HA 0.520 4.840 4.320 -0.000 0.000 0.241 373 K C -0.423 176.093 176.600 -0.140 0.000 0.994 373 K CA -0.923 55.300 56.287 -0.106 0.000 0.839 373 K CB 1.929 34.390 32.500 -0.066 0.000 1.244 373 K HN -0.126 nan 8.250 nan 0.000 0.443 374 R N 1.530 121.877 120.500 -0.255 0.000 4.680 374 R HA 0.225 4.565 4.340 -0.000 0.000 0.222 374 R C -0.421 175.815 176.300 -0.108 0.000 1.803 374 R CA -0.030 55.865 56.100 -0.341 0.000 1.560 374 R CB -0.065 29.632 30.300 -1.006 0.000 1.412 374 R HN 0.212 nan 8.270 nan 0.000 0.815 375 M N 0.511 120.098 119.600 -0.023 0.000 2.321 375 M HA 0.375 4.854 4.480 -0.000 0.000 0.315 375 M C 0.467 176.797 176.300 0.049 0.000 1.052 375 M CA -0.564 54.761 55.300 0.041 0.000 0.936 375 M CB 1.573 34.190 32.600 0.029 0.000 1.639 375 M HN 0.506 nan 8.290 nan 0.000 0.433 376 G N 2.807 111.648 108.800 0.069 0.000 2.785 376 G HA2 -0.031 3.929 3.960 -0.000 0.000 0.685 376 G HA3 -0.031 3.929 3.960 -0.000 0.000 0.685 376 G C -1.261 173.682 174.900 0.072 0.000 1.480 376 G CA -0.689 44.448 45.100 0.061 0.000 0.915 376 G HN 0.721 nan 8.290 nan 0.000 0.576 377 M N 0.967 120.603 119.600 0.059 0.000 2.324 377 M HA 0.679 5.159 4.480 -0.000 0.000 0.288 377 M C 0.122 176.437 176.300 0.025 0.000 1.097 377 M CA 0.391 55.729 55.300 0.063 0.000 0.928 377 M CB 1.965 34.602 32.600 0.062 0.000 1.648 377 M HN 1.676 nan 8.290 nan 0.000 0.460 378 G N 3.195 112.048 108.800 0.089 0.000 2.420 378 G HA2 0.668 4.627 3.960 -0.000 0.000 0.331 378 G HA3 0.668 4.627 3.960 -0.000 0.000 0.331 378 G C -2.136 172.782 174.900 0.030 0.000 1.168 378 G CA -0.628 44.483 45.100 0.019 0.000 0.936 378 G HN 0.749 nan 8.290 nan 0.000 0.479 379 L N 0.993 122.119 121.223 -0.161 0.000 2.309 379 L HA 0.749 5.089 4.340 -0.000 0.000 0.282 379 L C -1.268 175.478 176.870 -0.206 0.000 1.036 379 L CA -0.918 53.886 54.840 -0.061 0.000 0.806 379 L CB 0.853 42.849 42.059 -0.105 0.000 1.220 379 L HN 0.535 nan 8.230 nan 0.000 0.429 380 Y N 3.285 123.625 120.300 0.065 0.000 2.602 380 Y HA 0.807 5.357 4.550 -0.000 0.000 0.342 380 Y C -0.571 175.290 175.900 -0.065 0.000 1.029 380 Y CA -0.790 57.316 58.100 0.011 0.000 1.080 380 Y CB 2.281 40.745 38.460 0.006 0.000 1.284 380 Y HN 0.438 nan 8.280 nan 0.000 0.485 381 V N 1.531 121.392 119.914 -0.088 0.000 3.077 381 V HA 0.626 4.746 4.120 -0.000 0.000 0.299 381 V C -1.942 173.948 176.094 -0.340 0.000 1.276 381 V CA -0.719 61.279 62.300 -0.502 0.000 0.993 381 V CB 2.260 33.292 31.823 -1.317 0.000 1.076 381 V HN 0.789 nan 8.190 nan 0.000 0.434 382 K N 3.934 124.096 120.400 -0.396 0.000 2.498 382 K HA 0.645 4.965 4.320 -0.000 0.000 0.254 382 K C -2.230 174.124 176.600 -0.411 0.000 0.933 382 K CA -0.523 55.610 56.287 -0.256 0.000 0.806 382 K CB 1.975 34.422 32.500 -0.089 0.000 1.301 382 K HN 0.658 nan 8.250 nan 0.000 0.432 383 Y N 3.395 123.636 120.300 -0.099 0.000 2.335 383 Y HA 0.248 4.798 4.550 -0.000 0.000 0.339 383 Y C 0.059 175.941 175.900 -0.031 0.000 0.987 383 Y CA 0.076 58.139 58.100 -0.061 0.000 1.140 383 Y CB 1.009 39.434 38.460 -0.058 0.000 1.173 383 Y HN 0.780 nan 8.280 nan 0.000 0.486 384 D N 0.916 121.370 120.400 0.090 0.000 4.488 384 D HA -0.101 4.538 4.640 -0.000 0.000 0.303 384 D C 0.480 176.784 176.300 0.005 0.000 2.374 384 D CA 1.644 55.674 54.000 0.050 0.000 1.117 384 D CB -0.640 40.196 40.800 0.060 0.000 1.102 384 D HN 1.081 nan 8.370 nan 0.000 1.284 385 G N -0.206 108.589 108.800 -0.008 0.000 2.685 385 G HA2 0.160 4.120 3.960 -0.000 0.000 0.387 385 G HA3 0.160 4.120 3.960 -0.000 0.000 0.387 385 G C -1.301 173.558 174.900 -0.069 0.000 1.324 385 G CA 0.374 45.455 45.100 -0.033 0.000 0.878 385 G HN 0.865 nan 8.290 nan 0.000 0.527 386 D N 0.213 120.563 120.400 -0.084 0.000 2.414 386 D HA 0.633 5.273 4.640 -0.000 0.000 0.232 386 D C -1.056 175.133 176.300 -0.185 0.000 1.070 386 D CA -2.231 51.684 54.000 -0.142 0.000 0.839 386 D CB 1.762 42.522 40.800 -0.066 0.000 1.079 386 D HN 0.021 nan 8.370 nan 0.000 0.521 387 P HA -0.044 nan 4.420 nan 0.000 0.225 387 P C 0.930 178.122 177.300 -0.179 0.000 1.148 387 P CA 0.558 63.400 63.100 -0.431 0.000 0.779 387 P CB 0.109 31.188 31.700 -1.034 0.000 0.780 388 W N 0.136 121.307 121.300 -0.215 0.000 2.699 388 W HA 0.050 4.710 4.660 -0.000 0.000 0.249 388 W C 1.717 178.194 176.519 -0.071 0.000 1.280 388 W CA 1.728 59.015 57.345 -0.098 0.000 1.345 388 W CB -1.501 27.944 29.460 -0.025 0.000 1.128 388 W HN 0.176 nan 8.180 nan 0.000 0.642 389 T N -5.248 109.383 114.554 0.127 0.000 2.992 389 T HA 0.083 4.433 4.350 -0.000 0.000 0.255 389 T C -0.032 174.679 174.700 0.017 0.000 0.938 389 T CA -0.173 61.969 62.100 0.070 0.000 0.895 389 T CB 0.027 68.936 68.868 0.069 0.000 1.221 389 T HN -0.360 nan 8.240 nan 0.000 0.512 390 D N 3.159 123.551 120.400 -0.014 0.000 2.346 390 D HA 0.331 4.971 4.640 -0.000 0.000 0.260 390 D C 1.174 177.448 176.300 -0.044 0.000 1.252 390 D CA 0.175 54.153 54.000 -0.036 0.000 0.895 390 D CB 1.464 42.226 40.800 -0.063 0.000 1.097 390 D HN 0.449 nan 8.370 nan 0.000 0.489 391 S N 0.986 116.667 115.700 -0.032 0.000 2.558 391 S HA -0.012 4.458 4.470 -0.000 0.000 0.217 391 S C 0.560 175.123 174.600 -0.062 0.000 0.975 391 S CA -0.479 57.700 58.200 -0.035 0.000 0.912 391 S CB 0.173 63.364 63.200 -0.015 0.000 0.776 391 S HN 0.298 nan 8.310 nan 0.000 0.526 392 D N 3.084 123.448 120.400 -0.060 0.000 2.472 392 D HA 0.373 5.013 4.640 -0.000 0.000 0.237 392 D C 0.492 176.736 176.300 -0.092 0.000 1.141 392 D CA 0.487 54.449 54.000 -0.064 0.000 0.875 392 D CB 0.691 41.461 40.800 -0.049 0.000 1.192 392 D HN 0.448 nan 8.370 nan 0.000 0.450 393 A N 2.238 125.004 122.820 -0.089 0.000 2.483 393 A HA 0.154 4.474 4.320 -0.000 0.000 0.238 393 A C -0.015 177.517 177.584 -0.087 0.000 1.070 393 A CA -0.324 51.649 52.037 -0.108 0.000 0.770 393 A CB 0.202 19.154 19.000 -0.081 0.000 1.008 393 A HN 0.423 nan 8.150 nan 0.000 0.497 394 L N 1.311 122.473 121.223 -0.101 0.000 2.397 394 L HA 0.432 4.772 4.340 -0.000 0.000 0.271 394 L C 0.968 177.882 176.870 0.074 0.000 1.148 394 L CA 0.474 55.290 54.840 -0.040 0.000 0.825 394 L CB 0.827 42.831 42.059 -0.092 0.000 1.117 394 L HN 0.767 nan 8.230 nan 0.000 0.456 395 A N 4.085 126.928 122.820 0.039 0.000 2.404 395 A HA 0.362 4.682 4.320 -0.000 0.000 0.273 395 A C -0.336 177.243 177.584 -0.008 0.000 1.144 395 A CA -0.463 51.583 52.037 0.016 0.000 0.806 395 A CB -0.235 18.751 19.000 -0.023 0.000 1.080 395 A HN 0.614 nan 8.150 nan 0.000 0.509 396 L N 3.796 124.980 121.223 -0.065 0.000 2.500 396 L HA 0.250 4.590 4.340 -0.000 0.000 0.272 396 L C 1.188 177.903 176.870 -0.257 0.000 1.149 396 L CA 1.128 55.737 54.840 -0.386 0.000 0.897 396 L CB 0.715 42.593 42.059 -0.301 0.000 1.178 396 L HN 0.656 nan 8.230 nan 0.000 0.473 397 S N 3.090 118.620 115.700 -0.284 0.000 2.483 397 S HA 0.528 4.998 4.470 -0.000 0.000 0.221 397 S C 0.516 175.089 174.600 -0.046 0.000 1.030 397 S CA 0.368 58.527 58.200 -0.069 0.000 0.925 397 S CB -0.095 63.163 63.200 0.095 0.000 0.795 397 S HN 1.110 nan 8.310 nan 0.000 0.511 398 G N -0.051 108.665 108.800 -0.140 0.000 2.377 398 G HA2 0.385 4.345 3.960 -0.000 0.000 0.297 398 G HA3 0.385 4.345 3.960 -0.000 0.000 0.297 398 G C -1.772 173.048 174.900 -0.133 0.000 1.547 398 G CA -0.612 44.436 45.100 -0.087 0.000 0.833 398 G HN 0.168 nan 8.290 nan 0.000 0.583 399 V N 2.672 122.541 119.914 -0.076 0.000 2.389 399 V HA 0.230 4.350 4.120 -0.000 0.000 0.264 399 V C 1.311 177.354 176.094 -0.084 0.000 1.049 399 V CA 0.022 62.282 62.300 -0.067 0.000 0.932 399 V CB 0.876 32.689 31.823 -0.017 0.000 1.011 399 V HN 0.798 nan 8.190 nan 0.000 0.475 400 M N 4.015 123.504 119.600 -0.184 0.000 2.357 400 M HA 0.129 4.609 4.480 -0.000 0.000 0.266 400 M C 0.050 176.331 176.300 -0.032 0.000 1.095 400 M CA 1.206 56.298 55.300 -0.346 0.000 1.156 400 M CB 0.394 32.596 32.600 -0.663 0.000 1.365 400 M HN 0.445 nan 8.290 nan 0.000 0.447 401 V N 0.829 120.739 119.914 -0.007 0.000 2.525 401 V HA 0.227 4.347 4.120 -0.000 0.000 0.299 401 V C -0.003 176.108 176.094 0.028 0.000 1.034 401 V CA -1.177 61.149 62.300 0.043 0.000 0.863 401 V CB 1.540 33.407 31.823 0.072 0.000 0.999 401 V HN 0.377 nan 8.190 nan 0.000 0.423 402 S N 4.710 120.423 115.700 0.020 0.000 2.573 402 S HA 0.151 4.621 4.470 -0.000 0.000 0.277 402 S C 1.205 175.821 174.600 0.027 0.000 1.346 402 S CA -0.025 58.185 58.200 0.018 0.000 1.034 402 S CB 0.645 63.849 63.200 0.007 0.000 0.879 402 S HN 0.786 nan 8.310 nan 0.000 0.528 403 M N 1.111 120.726 119.600 0.026 0.000 2.419 403 M HA -0.104 4.375 4.480 -0.000 0.000 0.260 403 M C 1.246 177.563 176.300 0.029 0.000 1.073 403 M CA 1.724 57.041 55.300 0.028 0.000 1.056 403 M CB -0.709 31.905 32.600 0.023 0.000 1.394 403 M HN 0.844 nan 8.290 nan 0.000 0.444 404 E N 0.003 120.218 120.200 0.025 0.000 2.478 404 E HA 0.082 4.431 4.350 -0.000 0.000 0.194 404 E C -0.015 176.604 176.600 0.032 0.000 1.045 404 E CA 0.317 56.731 56.400 0.024 0.000 0.868 404 E CB 0.200 29.909 29.700 0.014 0.000 0.885 404 E HN 0.467 nan 8.360 nan 0.000 0.505 405 E N 0.621 120.844 120.200 0.040 0.000 2.235 405 E HA 0.284 4.634 4.350 -0.000 0.000 0.265 405 E C -2.453 174.199 176.600 0.087 0.000 0.940 405 E CA -2.435 53.996 56.400 0.051 0.000 0.819 405 E CB 1.319 31.042 29.700 0.039 0.000 1.206 405 E HN -0.076 nan 8.360 nan 0.000 0.409 406 P HA 0.168 nan 4.420 nan 0.000 0.276 406 P C -0.451 176.999 177.300 0.250 0.000 1.230 406 P CA -0.308 62.925 63.100 0.221 0.000 0.776 406 P CB 0.696 32.507 31.700 0.185 0.000 0.888 407 G N 2.577 111.565 108.800 0.313 0.000 2.990 407 G HA2 0.388 4.348 3.960 -0.000 0.000 0.300 407 G HA3 0.388 4.348 3.960 -0.000 0.000 0.300 407 G C -0.843 174.256 174.900 0.332 0.000 1.498 407 G CA -0.402 44.863 45.100 0.275 0.000 1.074 407 G HN 0.342 nan 8.290 nan 0.000 0.542 408 W N 0.842 122.215 121.300 0.121 0.000 1.877 408 W HA 0.508 5.167 4.660 -0.000 0.000 0.645 408 W C 0.402 177.116 176.519 0.327 0.000 1.412 408 W CA -0.718 56.739 57.345 0.187 0.000 0.998 408 W CB -0.535 28.989 29.460 0.107 0.000 3.511 408 W HN 0.323 nan 8.180 nan 0.000 0.755 409 Y N 1.685 122.245 120.300 0.433 0.000 2.788 409 Y HA 0.180 4.730 4.550 -0.000 0.000 0.341 409 Y C 0.835 176.935 175.900 0.332 0.000 1.258 409 Y CA -0.315 57.996 58.100 0.352 0.000 1.503 409 Y CB -0.443 38.252 38.460 0.392 0.000 1.325 409 Y HN 0.052 nan 8.280 nan 0.000 0.614 410 S N 3.167 119.097 115.700 0.382 0.000 2.627 410 S HA 0.923 5.393 4.470 -0.000 0.000 0.283 410 S C -1.217 173.560 174.600 0.294 0.000 1.127 410 S CA -0.911 57.430 58.200 0.236 0.000 0.863 410 S CB 2.316 65.589 63.200 0.123 0.000 1.121 410 S HN 0.526 nan 8.310 nan 0.000 0.479 411 F N -1.750 118.373 119.950 0.288 0.000 2.678 411 F HA 0.887 5.414 4.527 -0.000 0.000 0.308 411 F C -0.161 175.838 175.800 0.332 0.000 1.118 411 F CA -0.933 57.234 58.000 0.280 0.000 0.959 411 F CB 0.871 40.051 39.000 0.300 0.000 1.305 411 F HN 0.895 nan 8.300 nan 0.000 0.443 412 G N 0.761 109.843 108.800 0.469 0.000 2.434 412 G HA2 0.734 4.694 3.960 -0.000 0.000 0.330 412 G HA3 0.734 4.694 3.960 -0.000 0.000 0.330 412 G C -1.658 173.611 174.900 0.616 0.000 1.155 412 G CA -0.837 44.481 45.100 0.364 0.000 0.917 412 G HN 1.122 nan 8.290 nan 0.000 0.493 413 F N -1.834 118.261 119.950 0.242 0.000 2.779 413 F HA 0.761 5.288 4.527 -0.000 0.000 0.316 413 F C -1.042 174.845 175.800 0.144 0.000 1.164 413 F CA -1.360 56.778 58.000 0.229 0.000 0.924 413 F CB 1.535 40.732 39.000 0.328 0.000 1.348 413 F HN 0.411 nan 8.300 nan 0.000 0.467 414 E N 2.004 122.363 120.200 0.265 0.000 2.260 414 E HA 0.493 4.843 4.350 -0.000 0.000 0.266 414 E C -1.228 175.489 176.600 0.195 0.000 0.887 414 E CA -0.676 55.780 56.400 0.094 0.000 0.777 414 E CB 2.972 32.739 29.700 0.112 0.000 1.205 414 E HN 0.510 nan 8.360 nan 0.000 0.414 415 I N 2.572 123.205 120.570 0.106 0.000 2.532 415 I HA 0.213 4.383 4.170 -0.000 0.000 0.292 415 I C 0.241 176.395 176.117 0.062 0.000 1.014 415 I CA -0.755 60.621 61.300 0.127 0.000 1.340 415 I CB 0.653 38.709 38.000 0.093 0.000 1.422 415 I HN 0.197 nan 8.210 nan 0.000 0.528 416 K N 4.129 124.565 120.400 0.059 0.000 2.281 416 K HA 0.347 4.667 4.320 -0.000 0.000 0.272 416 K C -0.785 175.826 176.600 0.018 0.000 1.048 416 K CA -0.735 55.572 56.287 0.033 0.000 0.898 416 K CB 1.568 34.083 32.500 0.026 0.000 1.128 416 K HN 0.439 nan 8.250 nan 0.000 0.460 417 D N 2.054 122.460 120.400 0.009 0.000 2.447 417 D HA 0.089 4.729 4.640 -0.000 0.000 0.265 417 D C 1.067 177.369 176.300 0.004 0.000 1.250 417 D CA -0.346 53.655 54.000 0.003 0.000 1.046 417 D CB 0.959 41.756 40.800 -0.005 0.000 1.095 417 D HN 0.275 nan 8.370 nan 0.000 0.555 418 K N -0.275 120.126 120.400 0.001 0.000 2.063 418 K HA -0.120 4.200 4.320 -0.000 0.000 0.208 418 K C 0.993 177.594 176.600 0.003 0.000 1.048 418 K CA 1.369 57.657 56.287 0.001 0.000 0.928 418 K CB 0.103 32.602 32.500 -0.001 0.000 0.713 418 K HN 0.246 nan 8.250 nan 0.000 0.442 419 K N -0.896 119.506 120.400 0.003 0.000 2.520 419 K HA 0.109 4.429 4.320 -0.000 0.000 0.206 419 K C -0.548 176.056 176.600 0.006 0.000 1.122 419 K CA -0.221 56.069 56.287 0.004 0.000 1.045 419 K CB 1.071 33.571 32.500 0.001 0.000 0.932 419 K HN 0.245 nan 8.250 nan 0.000 0.571 420 c N -1.423 117.182 118.600 0.008 0.000 3.241 420 c HA 0.569 5.139 4.570 -0.000 0.000 0.312 420 c C -1.524 172.574 174.090 0.012 0.000 1.350 420 c CA -1.288 55.048 56.329 0.012 0.000 1.415 420 c CB 1.531 44.048 42.510 0.011 0.000 1.770 420 c HN 0.029 nan 8.230 nan 0.000 0.466 421 D N 1.028 121.439 120.400 0.019 0.000 2.193 421 D HA 0.519 5.159 4.640 -0.000 0.000 0.244 421 D C -0.643 175.654 176.300 -0.005 0.000 1.064 421 D CA -0.080 53.932 54.000 0.020 0.000 0.845 421 D CB 2.125 42.952 40.800 0.045 0.000 1.148 421 D HN 0.493 nan 8.370 nan 0.000 0.464 422 V N 4.869 124.762 119.914 -0.035 0.000 2.318 422 V HA 0.246 4.366 4.120 -0.000 0.000 0.271 422 V C -2.110 173.876 176.094 -0.181 0.000 1.030 422 V CA -1.560 60.675 62.300 -0.109 0.000 0.844 422 V CB 1.257 33.005 31.823 -0.125 0.000 1.015 422 V HN 0.357 nan 8.190 nan 0.000 0.460 423 P HA 0.317 nan 4.420 nan 0.000 0.276 423 P C -0.687 176.314 177.300 -0.497 0.000 1.235 423 P CA -0.090 62.872 63.100 -0.231 0.000 0.772 423 P CB 0.898 32.555 31.700 -0.072 0.000 0.871 424 c N 3.638 121.897 118.600 -0.568 0.000 3.080 424 c HA 0.626 5.196 4.570 -0.000 0.000 0.307 424 c C -0.286 173.576 174.090 -0.380 0.000 1.311 424 c CA -0.581 55.313 56.329 -0.725 0.000 1.533 424 c CB 1.821 43.567 42.510 -1.273 0.000 1.970 424 c HN 0.446 nan 8.230 nan 0.000 0.467 425 I N 2.025 122.553 120.570 -0.070 0.000 2.468 425 I HA 0.423 4.593 4.170 -0.000 0.000 0.285 425 I C 0.469 176.606 176.117 0.033 0.000 1.039 425 I CA 0.394 61.729 61.300 0.058 0.000 1.074 425 I CB 1.190 39.285 38.000 0.158 0.000 1.228 425 I HN 0.918 nan 8.210 nan 0.000 0.436 426 G N 6.707 115.350 108.800 -0.260 0.000 2.400 426 G HA2 0.731 4.690 3.960 -0.000 0.000 0.301 426 G HA3 0.731 4.690 3.960 -0.000 0.000 0.301 426 G C -0.690 173.822 174.900 -0.647 0.000 1.154 426 G CA -0.360 44.404 45.100 -0.560 0.000 0.852 426 G HN 0.496 nan 8.290 nan 0.000 0.511 427 I N 0.492 120.991 120.570 -0.117 0.000 2.447 427 I HA 0.222 4.392 4.170 -0.000 0.000 0.287 427 I C 0.084 176.337 176.117 0.226 0.000 1.023 427 I CA -0.588 60.758 61.300 0.077 0.000 1.083 427 I CB 2.365 40.445 38.000 0.135 0.000 1.245 427 I HN 0.514 nan 8.210 nan 0.000 0.434 428 E N 7.539 127.945 120.200 0.343 0.000 2.265 428 E HA 0.252 4.602 4.350 -0.000 0.000 0.272 428 E C -0.917 175.807 176.600 0.205 0.000 1.067 428 E CA -0.209 56.383 56.400 0.319 0.000 0.900 428 E CB 0.653 30.595 29.700 0.404 0.000 1.017 428 E HN 0.538 nan 8.360 nan 0.000 0.431 429 M N 5.311 124.949 119.600 0.063 0.000 2.268 429 M HA 0.215 4.695 4.480 -0.000 0.000 0.340 429 M C -0.840 175.234 176.300 -0.377 0.000 1.099 429 M CA -0.713 54.557 55.300 -0.050 0.000 1.053 429 M CB 1.375 33.960 32.600 -0.026 0.000 1.284 429 M HN 0.203 nan 8.290 nan 0.000 0.410 430 V N 2.519 122.082 119.914 -0.585 0.000 2.715 430 V HA 0.035 4.155 4.120 -0.000 0.000 0.299 430 V C 0.523 176.098 176.094 -0.864 0.000 1.054 430 V CA -0.181 61.535 62.300 -0.974 0.000 1.077 430 V CB 0.408 31.127 31.823 -1.841 0.000 0.972 430 V HN 0.579 nan 8.190 nan 0.000 0.484 431 H N 2.875 121.637 119.070 -0.514 0.000 2.787 431 H HA 0.300 4.856 4.556 -0.000 0.000 0.275 431 H C -0.715 174.239 175.328 -0.623 0.000 1.183 431 H CA -0.570 55.208 56.048 -0.450 0.000 1.290 431 H CB 0.732 30.267 29.762 -0.379 0.000 1.438 431 H HN 0.577 nan 8.280 nan 0.000 0.487 432 D N 2.060 122.256 120.400 -0.340 0.000 2.349 432 D HA 0.239 4.879 4.640 -0.000 0.000 0.232 432 D C 0.850 177.079 176.300 -0.119 0.000 1.071 432 D CA -0.554 53.340 54.000 -0.177 0.000 0.832 432 D CB 1.081 41.947 40.800 0.111 0.000 1.086 432 D HN 0.720 nan 8.370 nan 0.000 0.504 433 G N 2.077 110.776 108.800 -0.168 0.000 3.863 433 G HA2 0.533 4.492 3.960 -0.000 0.000 0.290 433 G HA3 0.533 4.492 3.960 -0.000 0.000 0.290 433 G C 0.644 175.486 174.900 -0.096 0.000 1.018 433 G CA 0.089 45.085 45.100 -0.174 0.000 0.824 433 G HN 0.863 nan 8.290 nan 0.000 0.507 434 G N 1.049 109.835 108.800 -0.023 0.000 2.795 434 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.664 434 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.664 434 G C 0.765 175.637 174.900 -0.046 0.000 1.381 434 G CA 0.018 45.107 45.100 -0.018 0.000 0.853 434 G HN 0.822 nan 8.290 nan 0.000 0.545 435 K N -0.449 119.922 120.400 -0.047 0.000 2.442 435 K HA 0.087 4.407 4.320 -0.000 0.000 0.198 435 K C 1.205 177.794 176.600 -0.018 0.000 1.042 435 K CA 1.750 58.007 56.287 -0.051 0.000 0.958 435 K CB 0.185 32.658 32.500 -0.046 0.000 0.766 435 K HN 0.374 nan 8.250 nan 0.000 0.474 436 E N 1.003 121.192 120.200 -0.017 0.000 2.494 436 E HA 0.033 4.383 4.350 -0.000 0.000 0.193 436 E C 0.093 176.707 176.600 0.024 0.000 1.074 436 E CA 0.344 56.749 56.400 0.008 0.000 0.867 436 E CB 0.571 30.272 29.700 0.002 0.000 0.924 436 E HN 0.329 nan 8.360 nan 0.000 0.502 437 T N -0.740 113.802 114.554 -0.020 0.000 2.681 437 T HA 0.311 4.661 4.350 -0.000 0.000 0.296 437 T C -1.126 173.494 174.700 -0.135 0.000 1.157 437 T CA -0.982 61.081 62.100 -0.062 0.000 1.025 437 T CB 0.573 69.302 68.868 -0.231 0.000 1.441 437 T HN 0.194 nan 8.240 nan 0.000 0.504 438 W N 1.644 122.654 121.300 -0.484 0.000 2.089 438 W HA 0.400 5.059 4.660 -0.000 0.000 0.355 438 W C -0.409 175.983 176.519 -0.211 0.000 1.305 438 W CA -0.243 56.794 57.345 -0.513 0.000 1.281 438 W CB -0.292 28.576 29.460 -0.987 0.000 1.183 438 W HN 0.644 nan 8.180 nan 0.000 0.604 439 H N 1.221 120.316 119.070 0.042 0.000 3.162 439 H HA 0.286 4.841 4.556 -0.000 0.000 0.309 439 H C -1.309 174.064 175.328 0.076 0.000 1.156 439 H CA 0.023 56.032 56.048 -0.065 0.000 1.586 439 H CB 1.586 31.274 29.762 -0.124 0.000 1.740 439 H HN 0.487 nan 8.280 nan 0.000 0.525 440 S N 2.600 118.319 115.700 0.031 0.000 2.911 440 S HA 0.924 5.394 4.470 -0.000 0.000 0.319 440 S C -1.320 173.304 174.600 0.039 0.000 1.154 440 S CA -0.002 58.261 58.200 0.107 0.000 0.857 440 S CB 1.824 65.172 63.200 0.248 0.000 1.279 440 S HN 0.743 nan 8.310 nan 0.000 0.593 441 A N 0.205 123.134 122.820 0.180 0.000 2.475 441 A HA 0.892 5.212 4.320 -0.000 0.000 0.301 441 A C -0.313 177.387 177.584 0.195 0.000 1.059 441 A CA -0.202 51.824 52.037 -0.018 0.000 0.710 441 A CB 1.122 20.075 19.000 -0.078 0.000 1.288 441 A HN 1.219 nan 8.150 nan 0.000 0.408 442 A N 0.255 123.109 122.820 0.056 0.000 2.274 442 A HA 0.885 5.204 4.320 -0.000 0.000 0.297 442 A C 0.101 177.781 177.584 0.160 0.000 1.191 442 A CA -0.326 51.821 52.037 0.183 0.000 0.889 442 A CB 0.603 19.703 19.000 0.167 0.000 1.294 442 A HN 1.013 nan 8.150 nan 0.000 0.506 443 T N 0.474 115.137 114.554 0.182 0.000 3.170 443 T HA 0.571 4.921 4.350 -0.000 0.000 0.315 443 T C -0.545 174.234 174.700 0.132 0.000 0.967 443 T CA 0.198 62.421 62.100 0.205 0.000 1.024 443 T CB 1.105 70.127 68.868 0.256 0.000 1.018 443 T HN 1.133 nan 8.240 nan 0.000 0.449 444 A N 3.746 126.653 122.820 0.145 0.000 2.309 444 A HA 0.831 5.151 4.320 -0.000 0.000 0.298 444 A C -0.453 177.220 177.584 0.149 0.000 1.165 444 A CA -0.470 51.646 52.037 0.132 0.000 0.821 444 A CB 0.063 19.186 19.000 0.204 0.000 1.102 444 A HN 0.773 nan 8.150 nan 0.000 0.500 445 I N 2.117 122.732 120.570 0.075 0.000 2.389 445 I HA 0.339 4.508 4.170 -0.000 0.000 0.288 445 I C -1.102 174.980 176.117 -0.057 0.000 0.999 445 I CA 0.027 61.395 61.300 0.114 0.000 1.129 445 I CB 1.297 39.389 38.000 0.153 0.000 1.288 445 I HN 0.601 nan 8.210 nan 0.000 0.444 446 Y N 4.501 124.815 120.300 0.023 0.000 2.352 446 Y HA 0.608 5.157 4.550 -0.000 0.000 0.339 446 Y C -0.048 175.689 175.900 -0.271 0.000 0.992 446 Y CA -0.417 57.669 58.100 -0.023 0.000 1.100 446 Y CB 1.701 40.239 38.460 0.130 0.000 1.192 446 Y HN 0.483 nan 8.280 nan 0.000 0.458 447 c N 3.228 121.605 118.600 -0.372 0.000 2.667 447 c HA 0.425 4.995 4.570 -0.000 0.000 0.323 447 c C -0.273 173.146 174.090 -1.119 0.000 1.214 447 c CA -1.232 54.603 56.329 -0.824 0.000 1.721 447 c CB 1.585 43.799 42.510 -0.492 0.000 2.275 447 c HN 0.756 nan 8.230 nan 0.000 0.491 448 L N 4.225 124.575 121.223 -1.456 0.000 2.597 448 L HA 0.337 4.677 4.340 -0.000 0.000 0.271 448 L C -0.002 176.630 176.870 -0.397 0.000 1.157 448 L CA 1.231 55.556 54.840 -0.858 0.000 0.928 448 L CB -0.272 41.451 42.059 -0.560 0.000 1.216 448 L HN 0.751 nan 8.230 nan 0.000 0.481 449 M N 4.612 124.071 119.600 -0.234 0.000 2.238 449 M HA 0.712 5.192 4.480 -0.000 0.000 0.278 449 M C 0.195 176.470 176.300 -0.041 0.000 1.040 449 M CA -0.130 55.098 55.300 -0.120 0.000 0.969 449 M CB 1.373 33.901 32.600 -0.121 0.000 1.694 449 M HN 0.694 nan 8.290 nan 0.000 0.472 450 G N 2.263 111.054 108.800 -0.016 0.000 2.645 450 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.246 450 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.246 450 G C -0.769 174.157 174.900 0.043 0.000 1.322 450 G CA 0.027 45.133 45.100 0.011 0.000 0.898 450 G HN 1.092 nan 8.290 nan 0.000 0.573 451 S N -1.004 114.722 115.700 0.045 0.000 2.739 451 S HA 0.893 5.363 4.470 -0.000 0.000 0.306 451 S C 0.879 175.519 174.600 0.067 0.000 1.115 451 S CA 1.315 59.553 58.200 0.063 0.000 0.985 451 S CB 1.055 64.282 63.200 0.045 0.000 1.133 451 S HN 2.839 nan 8.310 nan 0.000 0.541 452 G N -0.027 108.819 108.800 0.077 0.000 2.464 452 G HA2 0.274 4.233 3.960 -0.000 0.000 0.216 452 G HA3 0.274 4.233 3.960 -0.000 0.000 0.216 452 G C -0.450 174.506 174.900 0.094 0.000 1.186 452 G CA 0.230 45.372 45.100 0.070 0.000 1.010 452 G HN 1.367 nan 8.290 nan 0.000 0.585 453 Q N -1.095 118.755 119.800 0.084 0.000 2.342 453 Q HA 0.838 5.178 4.340 -0.000 0.000 0.267 453 Q C 0.183 176.250 176.000 0.112 0.000 1.038 453 Q CA -0.192 55.669 55.803 0.097 0.000 0.832 453 Q CB 1.742 30.523 28.738 0.072 0.000 1.323 453 Q HN 1.981 nan 8.270 nan 0.000 0.448 454 L N 2.246 123.552 121.223 0.138 0.000 2.601 454 L HA -0.008 4.331 4.340 -0.000 0.000 0.277 454 L C 0.115 177.082 176.870 0.161 0.000 1.219 454 L CA 0.046 54.986 54.840 0.166 0.000 0.915 454 L CB 0.480 42.633 42.059 0.158 0.000 1.160 454 L HN 0.842 nan 8.230 nan 0.000 0.494 455 L N 5.388 126.728 121.223 0.195 0.000 2.362 455 L HA 0.255 4.594 4.340 -0.000 0.000 0.204 455 L C -0.170 176.898 176.870 0.331 0.000 1.060 455 L CA 0.814 55.760 54.840 0.177 0.000 0.827 455 L CB -0.407 41.693 42.059 0.069 0.000 1.027 455 L HN 0.596 nan 8.230 nan 0.000 0.474 456 W N 1.011 122.398 121.300 0.145 0.000 2.936 456 W HA 0.341 5.001 4.660 -0.000 0.000 0.338 456 W C -0.449 176.209 176.519 0.231 0.000 1.121 456 W CA -1.720 55.708 57.345 0.137 0.000 1.209 456 W CB 1.163 30.674 29.460 0.085 0.000 1.420 456 W HN 0.064 nan 8.180 nan 0.000 0.516 457 D N 0.939 121.440 120.400 0.167 0.000 2.388 457 D HA 0.482 5.122 4.640 -0.000 0.000 0.254 457 D C -0.650 175.652 176.300 0.003 0.000 1.111 457 D CA -0.195 53.878 54.000 0.122 0.000 0.993 457 D CB 1.486 42.292 40.800 0.011 0.000 1.118 457 D HN 0.087 nan 8.370 nan 0.000 0.502 458 T N -0.323 114.289 114.554 0.096 0.000 2.856 458 T HA 0.523 4.873 4.350 -0.000 0.000 0.283 458 T C -0.099 174.592 174.700 -0.015 0.000 1.008 458 T CA -0.739 61.377 62.100 0.026 0.000 0.997 458 T CB 1.478 70.429 68.868 0.139 0.000 0.992 458 T HN 0.491 nan 8.240 nan 0.000 0.454 459 V N 0.064 119.944 119.914 -0.057 0.000 2.914 459 V HA 0.711 4.831 4.120 -0.000 0.000 0.314 459 V C 1.113 177.207 176.094 0.000 0.000 1.084 459 V CA -0.528 61.752 62.300 -0.033 0.000 0.963 459 V CB 1.387 33.167 31.823 -0.071 0.000 1.025 459 V HN 0.942 nan 8.190 nan 0.000 0.432 460 T N -1.350 113.226 114.554 0.037 0.000 3.043 460 T HA 0.223 4.572 4.350 -0.000 0.000 0.263 460 T C 1.719 176.456 174.700 0.060 0.000 1.094 460 T CA 1.461 63.615 62.100 0.091 0.000 1.127 460 T CB -0.352 68.649 68.868 0.222 0.000 0.905 460 T HN 2.565 nan 8.240 nan 0.000 0.490 461 G N 0.762 109.576 108.800 0.024 0.000 2.196 461 G HA2 -0.252 3.707 3.960 -0.000 0.000 0.268 461 G HA3 -0.252 3.707 3.960 -0.000 0.000 0.268 461 G C 0.151 175.052 174.900 0.001 0.000 0.975 461 G CA 0.340 45.437 45.100 -0.005 0.000 0.648 461 G HN 0.772 nan 8.290 nan 0.000 0.538 462 V N 1.294 121.236 119.914 0.046 0.000 2.432 462 V HA 0.476 4.596 4.120 -0.000 0.000 0.275 462 V C 0.070 176.186 176.094 0.035 0.000 1.043 462 V CA -0.458 61.858 62.300 0.027 0.000 0.925 462 V CB 1.758 33.574 31.823 -0.012 0.000 0.985 462 V HN 0.348 nan 8.190 nan 0.000 0.466 463 D N 4.652 125.066 120.400 0.022 0.000 2.317 463 D HA 0.308 4.947 4.640 -0.000 0.000 0.234 463 D C 0.742 177.067 176.300 0.041 0.000 1.112 463 D CA -0.363 53.649 54.000 0.020 0.000 0.840 463 D CB 1.540 42.350 40.800 0.017 0.000 1.078 463 D HN 0.468 nan 8.370 nan 0.000 0.486 464 M N 2.644 122.233 119.600 -0.019 0.000 2.619 464 M HA 0.022 4.502 4.480 -0.000 0.000 0.251 464 M C 1.491 177.789 176.300 -0.002 0.000 1.106 464 M CA 0.286 55.541 55.300 -0.076 0.000 1.086 464 M CB 0.223 32.587 32.600 -0.393 0.000 1.465 464 M HN 0.465 nan 8.290 nan 0.000 0.506 465 A N 0.261 123.093 122.820 0.020 0.000 2.218 465 A HA 0.259 4.579 4.320 -0.000 0.000 0.209 465 A C 1.087 178.723 177.584 0.086 0.000 1.168 465 A CA 0.124 52.185 52.037 0.040 0.000 0.804 465 A CB -0.019 18.991 19.000 0.017 0.000 0.834 465 A HN 0.333 nan 8.150 nan 0.000 0.482 466 L N 0.000 121.287 121.223 0.106 0.000 2.949 466 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 466 L CA 0.000 54.897 54.840 0.094 0.000 0.813 466 L CB 0.000 42.098 42.059 0.065 0.000 0.961 466 L HN 0.000 nan 8.230 nan 0.000 0.502