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_G 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 0.000 177.192 177.300 -0.180 0.000 1.155 78 P CA 0.000 63.041 63.100 -0.098 0.000 0.800 78 P CB 0.000 31.651 31.700 -0.082 0.000 0.726 79 E N -0.077 120.031 120.200 -0.153 0.000 2.339 79 E HA 0.366 4.716 4.350 -0.000 0.000 0.262 79 E C -0.723 175.800 176.600 -0.128 0.000 0.934 79 E CA -0.389 55.883 56.400 -0.213 0.000 0.802 79 E CB 1.226 30.887 29.700 -0.066 0.000 1.275 79 E HN 0.397 nan 8.360 nan 0.000 0.427 80 W N 0.561 121.885 121.300 0.040 0.000 2.170 80 W HA 0.114 4.774 4.660 -0.000 0.000 0.342 80 W C 1.188 177.670 176.519 -0.062 0.000 1.294 80 W CA 0.068 57.380 57.345 -0.054 0.000 1.246 80 W CB 0.377 29.746 29.460 -0.152 0.000 1.156 80 W HN 0.150 nan 8.180 nan 0.000 0.572 81 T N 2.098 116.723 114.554 0.118 0.000 2.922 81 T HA 0.465 4.815 4.350 -0.000 0.000 0.285 81 T C -1.300 173.236 174.700 -0.273 0.000 1.005 81 T CA -0.232 61.886 62.100 0.030 0.000 1.061 81 T CB 0.345 69.248 68.868 0.058 0.000 1.007 81 T HN 0.261 nan 8.240 nan 0.000 0.502 82 Y N 2.488 122.761 120.300 -0.044 0.000 2.524 82 Y HA 0.458 5.008 4.550 -0.000 0.000 0.347 82 Y C -1.995 173.771 175.900 -0.224 0.000 1.005 82 Y CA -2.336 55.655 58.100 -0.181 0.000 1.025 82 Y CB 1.742 40.121 38.460 -0.135 0.000 1.275 82 Y HN 0.525 nan 8.280 nan 0.000 0.460 83 P HA 0.178 nan 4.420 nan 0.000 0.265 83 P C -0.845 176.421 177.300 -0.056 0.000 1.193 83 P CA 0.033 63.027 63.100 -0.177 0.000 0.765 83 P CB 1.117 32.620 31.700 -0.328 0.000 0.823 84 R N 1.314 121.810 120.500 -0.006 0.000 2.893 84 R HA 0.548 4.888 4.340 -0.000 0.000 0.245 84 R C -0.191 176.117 176.300 0.014 0.000 1.192 84 R CA -1.189 54.913 56.100 0.003 0.000 1.077 84 R CB -0.043 30.265 30.300 0.014 0.000 1.253 84 R HN 0.245 nan 8.270 nan 0.000 0.505 85 L N 0.956 122.187 121.223 0.015 0.000 2.456 85 L HA 0.117 4.457 4.340 -0.000 0.000 0.272 85 L C 0.078 176.970 176.870 0.038 0.000 1.189 85 L CA 0.651 55.509 54.840 0.029 0.000 0.846 85 L CB 0.615 42.689 42.059 0.024 0.000 1.111 85 L HN 0.591 nan 8.230 nan 0.000 0.475 86 S N 1.168 116.902 115.700 0.057 0.000 2.584 86 S HA 0.149 4.618 4.470 -0.000 0.000 0.270 86 S C 0.097 174.722 174.600 0.042 0.000 1.346 86 S CA -0.821 57.412 58.200 0.055 0.000 1.018 86 S CB 0.384 63.637 63.200 0.089 0.000 0.899 86 S HN 0.697 nan 8.310 nan 0.000 0.542 87 c N 3.121 121.732 118.600 0.019 0.000 2.689 87 c HA 0.278 4.848 4.570 -0.000 0.000 0.409 87 c C -1.767 172.339 174.090 0.026 0.000 1.293 87 c CA -1.101 55.234 56.329 0.010 0.000 2.136 87 c CB -0.946 41.554 42.510 -0.016 0.000 2.719 87 c HN 0.615 nan 8.230 nan 0.000 0.644 88 P HA 0.401 nan 4.420 nan 0.000 0.266 88 P C -0.002 177.321 177.300 0.038 0.000 1.193 88 P CA 1.055 64.177 63.100 0.037 0.000 0.770 88 P CB 0.203 31.917 31.700 0.024 0.000 0.836 89 G N -0.030 108.813 108.800 0.071 0.000 2.368 89 G HA2 0.346 4.306 3.960 -0.000 0.000 0.303 89 G HA3 0.346 4.306 3.960 -0.000 0.000 0.303 89 G C -0.430 174.574 174.900 0.173 0.000 1.590 89 G CA -0.218 44.932 45.100 0.084 0.000 0.938 89 G HN 0.437 nan 8.290 nan 0.000 0.675 90 S N -1.349 114.469 115.700 0.197 0.000 2.937 90 S HA 0.620 5.090 4.470 -0.000 0.000 0.252 90 S C 0.216 175.056 174.600 0.400 0.000 1.022 90 S CA 0.459 58.853 58.200 0.323 0.000 1.079 90 S CB 1.032 64.358 63.200 0.211 0.000 1.035 90 S HN 1.500 nan 8.310 nan 0.000 0.594 91 T N 1.106 115.835 114.554 0.292 0.000 2.982 91 T HA 0.607 4.957 4.350 -0.000 0.000 0.321 91 T C -1.685 173.122 174.700 0.179 0.000 1.229 91 T CA -0.408 61.864 62.100 0.287 0.000 1.044 91 T CB 0.593 69.594 68.868 0.221 0.000 1.184 91 T HN 0.072 nan 8.240 nan 0.000 0.477 92 F N 3.416 123.229 119.950 -0.229 0.000 2.418 92 F HA 0.574 5.101 4.527 -0.000 0.000 0.341 92 F C 1.014 176.828 175.800 0.023 0.000 1.120 92 F CA -0.255 57.624 58.000 -0.201 0.000 1.232 92 F CB 0.986 39.820 39.000 -0.276 0.000 1.175 92 F HN 0.409 nan 8.300 nan 0.000 0.569 93 Q N 0.970 120.858 119.800 0.148 0.000 2.495 93 Q HA 0.246 4.585 4.340 -0.000 0.000 0.287 93 Q C -0.919 175.099 176.000 0.030 0.000 1.078 93 Q CA -1.200 54.698 55.803 0.158 0.000 0.793 93 Q CB 2.553 31.313 28.738 0.036 0.000 1.459 93 Q HN 0.523 nan 8.270 nan 0.000 0.422 94 K N 0.320 120.630 120.400 -0.150 0.000 2.416 94 K HA 0.317 4.637 4.320 -0.000 0.000 0.283 94 K C 0.092 176.466 176.600 -0.376 0.000 1.037 94 K CA 0.479 56.318 56.287 -0.746 0.000 0.995 94 K CB 0.516 32.788 32.500 -0.379 0.000 0.938 94 K HN 0.690 nan 8.250 nan 0.000 0.475 95 A N 4.763 127.344 122.820 -0.398 0.000 1.969 95 A HA 0.236 4.556 4.320 -0.000 0.000 0.205 95 A C -0.234 177.282 177.584 -0.114 0.000 1.364 95 A CA 0.180 52.105 52.037 -0.187 0.000 0.756 95 A CB 0.212 19.125 19.000 -0.145 0.000 0.988 95 A HN 0.603 nan 8.150 nan 0.000 0.490 96 L N -1.256 119.902 121.223 -0.108 0.000 2.556 96 L HA 0.699 5.039 4.340 -0.000 0.000 0.257 96 L C -2.009 174.847 176.870 -0.025 0.000 0.955 96 L CA -0.563 54.253 54.840 -0.040 0.000 0.850 96 L CB 2.069 44.121 42.059 -0.010 0.000 1.398 96 L HN 0.252 nan 8.230 nan 0.000 0.412 97 L N 4.919 126.145 121.223 0.004 0.000 2.322 97 L HA 0.686 5.026 4.340 -0.000 0.000 0.281 97 L C -1.322 175.580 176.870 0.053 0.000 1.014 97 L CA -0.240 54.619 54.840 0.031 0.000 0.815 97 L CB 1.524 43.599 42.059 0.028 0.000 1.247 97 L HN 0.502 nan 8.230 nan 0.000 0.421 98 I N 4.436 125.051 120.570 0.074 0.000 2.412 98 I HA 0.237 4.407 4.170 -0.000 0.000 0.279 98 I C 0.092 176.294 176.117 0.141 0.000 1.063 98 I CA -0.008 61.363 61.300 0.119 0.000 1.193 98 I CB 0.731 38.828 38.000 0.162 0.000 1.370 98 I HN 0.672 nan 8.210 nan 0.000 0.479 99 S N 8.143 123.902 115.700 0.099 0.000 2.475 99 S HA 0.428 4.898 4.470 -0.000 0.000 0.249 99 S C -1.573 173.015 174.600 -0.020 0.000 1.298 99 S CA -1.290 56.959 58.200 0.082 0.000 1.125 99 S CB 0.645 63.871 63.200 0.043 0.000 1.054 99 S HN 0.273 nan 8.310 nan 0.000 0.484 100 P HA -0.019 nan 4.420 nan 0.000 0.229 100 P C 0.715 177.834 177.300 -0.303 0.000 1.160 100 P CA 0.752 63.809 63.100 -0.072 0.000 0.777 100 P CB -0.014 31.569 31.700 -0.195 0.000 0.814 101 H N -1.029 117.964 119.070 -0.129 0.000 2.547 101 H HA 0.190 4.745 4.556 -0.000 0.000 0.266 101 H C 1.578 176.705 175.328 -0.334 0.000 0.988 101 H CA 0.332 56.207 56.048 -0.288 0.000 1.147 101 H CB 0.027 29.516 29.762 -0.455 0.000 1.365 101 H HN 0.024 nan 8.280 nan 0.000 0.589 102 R N 0.302 120.537 120.500 -0.440 0.000 2.341 102 R HA -0.068 4.272 4.340 -0.000 0.000 0.213 102 R C 0.335 176.226 176.300 -0.681 0.000 1.082 102 R CA 0.575 56.278 56.100 -0.662 0.000 1.017 102 R CB -0.185 29.511 30.300 -1.008 0.000 0.860 102 R HN 0.293 nan 8.270 nan 0.000 0.473 103 F N -2.448 117.455 119.950 -0.079 0.000 2.798 103 F HA 0.312 4.839 4.527 -0.000 0.000 0.328 103 F C 1.566 177.306 175.800 -0.100 0.000 1.098 103 F CA -0.538 57.411 58.000 -0.084 0.000 1.172 103 F CB 0.145 39.086 39.000 -0.099 0.000 1.072 103 F HN -0.151 nan 8.300 nan 0.000 0.555 104 G N 0.851 109.647 108.800 -0.006 0.000 3.709 104 G HA2 0.279 4.239 3.960 -0.000 0.000 0.272 104 G HA3 0.279 4.239 3.960 -0.000 0.000 0.272 104 G C -0.197 174.666 174.900 -0.062 0.000 1.259 104 G CA -0.194 44.867 45.100 -0.065 0.000 1.512 104 G HN 0.106 nan 8.290 nan 0.000 0.625 105 E N -0.478 119.720 120.200 -0.003 0.000 2.331 105 E HA 0.320 4.670 4.350 -0.000 0.000 0.272 105 E C 1.374 177.989 176.600 0.025 0.000 1.036 105 E CA -0.349 56.061 56.400 0.016 0.000 0.864 105 E CB 1.020 30.736 29.700 0.027 0.000 1.035 105 E HN -0.025 nan 8.360 nan 0.000 0.408 106 T N 2.312 116.889 114.554 0.038 0.000 2.653 106 T HA -0.229 4.121 4.350 -0.000 0.000 0.267 106 T C 1.246 175.963 174.700 0.028 0.000 1.037 106 T CA 1.554 63.677 62.100 0.039 0.000 1.159 106 T CB -0.062 68.836 68.868 0.049 0.000 0.859 106 T HN 0.340 nan 8.240 nan 0.000 0.449 107 K N 0.770 121.188 120.400 0.029 0.000 2.432 107 K HA 0.159 4.479 4.320 -0.000 0.000 0.196 107 K C 1.302 177.917 176.600 0.025 0.000 1.038 107 K CA 0.136 56.437 56.287 0.025 0.000 0.986 107 K CB -0.215 32.300 32.500 0.026 0.000 0.782 107 K HN 0.418 nan 8.250 nan 0.000 0.485 108 G N 1.064 109.881 108.800 0.029 0.000 2.532 108 G HA2 0.152 4.112 3.960 -0.000 0.000 0.291 108 G HA3 0.152 4.112 3.960 -0.000 0.000 0.291 108 G C 0.015 174.926 174.900 0.018 0.000 1.349 108 G CA -0.463 44.658 45.100 0.034 0.000 1.038 108 G HN 0.101 nan 8.290 nan 0.000 0.518 109 N N -0.443 118.264 118.700 0.011 0.000 2.598 109 N HA 0.233 4.973 4.740 -0.000 0.000 0.295 109 N C -0.806 174.689 175.510 -0.023 0.000 1.729 109 N CA -0.181 52.864 53.050 -0.007 0.000 0.877 109 N CB 1.282 39.760 38.487 -0.014 0.000 1.405 109 N HN 0.259 nan 8.380 nan 0.000 0.491 110 S N 0.008 115.699 115.700 -0.014 0.000 2.634 110 S HA 0.807 5.276 4.470 -0.000 0.000 0.296 110 S C -0.316 174.271 174.600 -0.022 0.000 1.104 110 S CA -0.687 57.492 58.200 -0.036 0.000 0.920 110 S CB 2.474 65.650 63.200 -0.040 0.000 1.111 110 S HN 0.231 nan 8.310 nan 0.000 0.493 111 A N 2.905 125.703 122.820 -0.037 0.000 3.030 111 A HA 0.555 4.875 4.320 -0.000 0.000 0.335 111 A C -2.895 174.660 177.584 -0.049 0.000 1.089 111 A CA -1.516 50.505 52.037 -0.026 0.000 0.807 111 A CB 0.109 19.103 19.000 -0.010 0.000 1.099 111 A HN 0.466 nan 8.150 nan 0.000 0.474 112 P HA 0.184 nan 4.420 nan 0.000 0.271 112 P C -0.212 177.028 177.300 -0.100 0.000 1.216 112 P CA 0.157 63.159 63.100 -0.164 0.000 0.776 112 P CB 1.016 32.483 31.700 -0.387 0.000 0.881 113 L N 3.618 124.793 121.223 -0.079 0.000 2.380 113 L HA 0.255 4.595 4.340 -0.000 0.000 0.273 113 L C 1.069 178.002 176.870 0.106 0.000 1.138 113 L CA -0.688 54.155 54.840 0.006 0.000 0.832 113 L CB 0.211 42.229 42.059 -0.068 0.000 1.124 113 L HN 0.283 nan 8.230 nan 0.000 0.454 114 I N 4.892 125.579 120.570 0.196 0.000 2.436 114 I HA 0.096 4.265 4.170 -0.000 0.000 0.289 114 I C 0.059 176.331 176.117 0.259 0.000 1.083 114 I CA 0.214 61.680 61.300 0.277 0.000 1.372 114 I CB 0.258 38.438 38.000 0.301 0.000 1.408 114 I HN 0.439 nan 8.210 nan 0.000 0.516 115 I N 4.967 125.682 120.570 0.242 0.000 3.239 115 I HA 0.749 4.919 4.170 -0.000 0.000 0.314 115 I C -0.488 175.730 176.117 0.169 0.000 1.126 115 I CA -0.795 60.601 61.300 0.160 0.000 0.973 115 I CB 1.998 40.029 38.000 0.052 0.000 1.252 115 I HN 0.397 nan 8.210 nan 0.000 0.463 116 R N 0.078 120.653 120.500 0.125 0.000 2.762 116 R HA 0.407 4.747 4.340 -0.000 0.000 0.271 116 R C -1.210 175.172 176.300 0.137 0.000 1.038 116 R CA -0.941 55.221 56.100 0.102 0.000 0.906 116 R CB 1.626 31.990 30.300 0.107 0.000 1.259 116 R HN 0.809 nan 8.270 nan 0.000 0.457 117 E N 0.156 120.456 120.200 0.167 0.000 2.252 117 E HA -0.153 4.197 4.350 -0.000 0.000 0.218 117 E C -2.468 174.342 176.600 0.350 0.000 1.253 117 E CA 0.434 57.020 56.400 0.310 0.000 0.705 117 E CB -1.074 28.814 29.700 0.314 0.000 1.172 117 E HN 0.271 nan 8.360 nan 0.000 0.369 118 P HA 0.363 nan 4.420 nan 0.000 0.273 118 P C -0.187 177.185 177.300 0.120 0.000 1.250 118 P CA -0.054 63.188 63.100 0.236 0.000 0.793 118 P CB 0.446 32.368 31.700 0.370 0.000 1.011 119 F N -2.427 117.337 119.950 -0.310 0.000 2.804 119 F HA 0.556 5.083 4.527 -0.000 0.000 0.320 119 F C -2.171 173.395 175.800 -0.391 0.000 1.135 119 F CA -1.151 56.194 58.000 -1.092 0.000 0.947 119 F CB 0.065 38.588 39.000 -0.795 0.000 1.260 119 F HN 0.046 nan 8.300 nan 0.000 0.447 120 I N 2.673 123.001 120.570 -0.403 0.000 2.474 120 I HA 0.843 5.012 4.170 -0.000 0.000 0.294 120 I C -0.360 175.790 176.117 0.055 0.000 1.005 120 I CA -1.016 60.113 61.300 -0.285 0.000 1.113 120 I CB 1.910 39.376 38.000 -0.890 0.000 1.289 120 I HN 0.995 nan 8.210 nan 0.000 0.436 121 A N 4.981 128.010 122.820 0.349 0.000 2.401 121 A HA 0.838 5.158 4.320 -0.000 0.000 0.310 121 A C -1.202 176.727 177.584 0.575 0.000 1.075 121 A CA -0.431 51.914 52.037 0.512 0.000 0.746 121 A CB 1.452 20.853 19.000 0.668 0.000 1.277 121 A HN 0.764 nan 8.150 nan 0.000 0.425 122 c N 0.648 119.501 118.600 0.422 0.000 2.561 122 c HA 0.928 5.498 4.570 -0.000 0.000 0.319 122 c C 1.020 175.147 174.090 0.061 0.000 1.198 122 c CA -0.024 56.498 56.329 0.321 0.000 1.665 122 c CB 1.422 44.089 42.510 0.262 0.000 2.258 122 c HN 1.192 nan 8.230 nan 0.000 0.493 123 G N 1.271 110.023 108.800 -0.081 0.000 3.016 123 G HA2 0.610 4.570 3.960 -0.000 0.000 0.270 123 G HA3 0.610 4.570 3.960 -0.000 0.000 0.270 123 G C -2.173 172.572 174.900 -0.258 0.000 1.352 123 G CA -0.665 44.140 45.100 -0.491 0.000 1.060 123 G HN 0.406 nan 8.290 nan 0.000 0.538 124 P HA 0.038 nan 4.420 nan 0.000 0.221 124 P C 1.080 178.340 177.300 -0.067 0.000 1.150 124 P CA 1.302 64.330 63.100 -0.120 0.000 0.800 124 P CB 0.179 31.824 31.700 -0.092 0.000 0.787 125 K N -2.357 117.999 120.400 -0.073 0.000 2.425 125 K HA 0.279 4.599 4.320 -0.000 0.000 0.201 125 K C 0.715 177.330 176.600 0.026 0.000 1.128 125 K CA -0.117 56.163 56.287 -0.012 0.000 1.000 125 K CB 0.951 33.450 32.500 -0.002 0.000 0.961 125 K HN -0.042 nan 8.250 nan 0.000 0.555 126 E N 0.429 120.663 120.200 0.057 0.000 2.356 126 E HA 0.340 4.690 4.350 -0.000 0.000 0.275 126 E C -1.546 175.163 176.600 0.182 0.000 0.904 126 E CA -0.959 55.508 56.400 0.111 0.000 0.757 126 E CB 2.377 32.163 29.700 0.143 0.000 1.232 126 E HN 0.153 nan 8.360 nan 0.000 0.442 127 c N 3.183 121.862 118.600 0.131 0.000 2.322 127 c HA 0.479 5.049 4.570 -0.000 0.000 0.324 127 c C -0.239 173.863 174.090 0.020 0.000 1.284 127 c CA -0.663 55.753 56.329 0.144 0.000 1.606 127 c CB 0.301 42.879 42.510 0.113 0.000 2.251 127 c HN 0.499 nan 8.230 nan 0.000 0.502 128 K N 1.817 122.199 120.400 -0.030 0.000 2.159 128 K HA 0.327 4.646 4.320 -0.000 0.000 0.266 128 K C -0.437 175.883 176.600 -0.467 0.000 0.975 128 K CA -0.335 55.697 56.287 -0.426 0.000 0.865 128 K CB 1.201 33.126 32.500 -0.959 0.000 1.087 128 K HN 0.812 nan 8.250 nan 0.000 0.446 129 H N 3.777 122.477 119.070 -0.616 0.000 2.597 129 H HA 0.249 4.805 4.556 -0.000 0.000 0.303 129 H C -1.143 173.798 175.328 -0.644 0.000 1.057 129 H CA -0.754 55.006 56.048 -0.481 0.000 1.261 129 H CB 0.357 29.948 29.762 -0.285 0.000 1.397 129 H HN 0.344 nan 8.280 nan 0.000 0.461 130 F N 3.024 122.677 119.950 -0.495 0.000 2.432 130 F HA 0.655 5.182 4.527 -0.000 0.000 0.329 130 F C 0.222 175.638 175.800 -0.641 0.000 1.076 130 F CA -0.309 57.244 58.000 -0.744 0.000 1.018 130 F CB 1.946 40.108 39.000 -1.397 0.000 1.201 130 F HN 0.610 nan 8.300 nan 0.000 0.489 131 A N 1.648 124.339 122.820 -0.215 0.000 2.609 131 A HA 0.773 5.093 4.320 -0.000 0.000 0.291 131 A C -1.888 175.696 177.584 0.001 0.000 1.096 131 A CA -0.793 51.192 52.037 -0.087 0.000 0.684 131 A CB 1.267 20.172 19.000 -0.159 0.000 1.282 131 A HN 0.685 nan 8.150 nan 0.000 0.412 132 L N 1.547 122.808 121.223 0.063 0.000 2.255 132 L HA 0.471 4.811 4.340 -0.000 0.000 0.289 132 L C 0.485 177.341 176.870 -0.024 0.000 1.046 132 L CA -0.323 54.540 54.840 0.039 0.000 0.816 132 L CB 1.395 43.507 42.059 0.088 0.000 1.197 132 L HN 0.771 nan 8.230 nan 0.000 0.427 133 T N 0.654 115.172 114.554 -0.060 0.000 2.922 133 T HA 0.210 4.559 4.350 -0.000 0.000 0.285 133 T C 0.889 175.597 174.700 0.013 0.000 1.005 133 T CA -0.316 61.762 62.100 -0.036 0.000 1.061 133 T CB 0.586 69.371 68.868 -0.138 0.000 1.007 133 T HN 0.507 nan 8.240 nan 0.000 0.502 134 H N 3.084 122.266 119.070 0.187 0.000 2.533 134 H HA 0.064 4.620 4.556 -0.000 0.000 0.271 134 H C -0.229 175.295 175.328 0.326 0.000 1.000 134 H CA 0.132 56.330 56.048 0.250 0.000 1.149 134 H CB -0.086 29.814 29.762 0.231 0.000 1.375 134 H HN 0.800 nan 8.280 nan 0.000 0.582 135 Y N -0.135 120.307 120.300 0.236 0.000 3.305 135 Y HA -0.213 4.337 4.550 -0.000 0.000 0.209 135 Y C -0.163 175.823 175.900 0.143 0.000 1.354 135 Y CA 0.294 58.514 58.100 0.200 0.000 1.392 135 Y CB -1.399 37.142 38.460 0.136 0.000 1.446 135 Y HN 0.388 nan 8.280 nan 0.000 0.553 136 A N -0.187 122.824 122.820 0.319 0.000 2.606 136 A HA 1.014 5.334 4.320 -0.000 0.000 0.293 136 A C -0.999 176.738 177.584 0.255 0.000 1.082 136 A CA -0.197 52.025 52.037 0.308 0.000 0.685 136 A CB 1.295 20.521 19.000 0.377 0.000 1.284 136 A HN 1.266 nan 8.150 nan 0.000 0.408 137 A N 0.157 123.119 122.820 0.237 0.000 2.479 137 A HA 0.803 5.123 4.320 -0.000 0.000 0.296 137 A C -0.826 176.874 177.584 0.194 0.000 1.121 137 A CA -0.517 51.622 52.037 0.169 0.000 0.743 137 A CB 1.543 20.604 19.000 0.101 0.000 1.323 137 A HN 0.830 nan 8.150 nan 0.000 0.415 138 Q N 1.293 121.145 119.800 0.086 0.000 2.307 138 Q HA 0.464 4.804 4.340 -0.000 0.000 0.262 138 Q C -2.582 173.402 176.000 -0.026 0.000 0.961 138 Q CA -2.120 53.673 55.803 -0.018 0.000 0.882 138 Q CB 1.944 30.418 28.738 -0.439 0.000 1.264 138 Q HN 0.532 nan 8.270 nan 0.000 0.446 139 P HA 0.359 nan 4.420 nan 0.000 0.277 139 P C -0.652 176.688 177.300 0.067 0.000 1.240 139 P CA 0.045 63.208 63.100 0.105 0.000 0.798 139 P CB 1.674 33.413 31.700 0.065 0.000 0.979 140 G N -0.125 108.650 108.800 -0.042 0.000 2.753 140 G HA2 0.535 4.495 3.960 -0.000 0.000 0.303 140 G HA3 0.535 4.495 3.960 -0.000 0.000 0.303 140 G C -0.320 174.226 174.900 -0.589 0.000 1.242 140 G CA -0.169 44.812 45.100 -0.198 0.000 0.810 140 G HN 0.483 nan 8.290 nan 0.000 0.515 141 G N -1.602 106.864 108.800 -0.557 0.000 3.651 141 G HA2 0.365 4.325 3.960 -0.000 0.000 0.267 141 G HA3 0.365 4.325 3.960 -0.000 0.000 0.267 141 G C -0.403 174.073 174.900 -0.707 0.000 1.009 141 G CA 0.108 44.791 45.100 -0.694 0.000 0.866 141 G HN 0.331 nan 8.290 nan 0.000 0.488 142 Y N 0.436 120.620 120.300 -0.192 0.000 2.699 142 Y HA 0.353 4.903 4.550 -0.000 0.000 0.282 142 Y C 1.149 177.141 175.900 0.153 0.000 1.058 142 Y CA -1.268 56.835 58.100 0.004 0.000 1.194 142 Y CB 0.095 38.594 38.460 0.064 0.000 1.193 142 Y HN 0.089 nan 8.280 nan 0.000 0.562 143 Y N -0.470 119.925 120.300 0.157 0.000 2.293 143 Y HA -0.168 4.381 4.550 -0.000 0.000 0.291 143 Y C 1.242 177.197 175.900 0.092 0.000 1.137 143 Y CA 0.041 58.231 58.100 0.150 0.000 1.202 143 Y CB -0.592 37.966 38.460 0.165 0.000 0.990 143 Y HN 0.225 nan 8.280 nan 0.000 0.537 144 N N 0.400 119.237 118.700 0.229 0.000 2.452 144 N HA 0.258 4.998 4.740 -0.000 0.000 0.266 144 N C 0.960 176.530 175.510 0.099 0.000 1.209 144 N CA 1.300 54.428 53.050 0.130 0.000 0.929 144 N CB 0.311 38.855 38.487 0.094 0.000 1.063 144 N HN 0.493 nan 8.380 nan 0.000 0.472 145 G N 1.864 110.684 108.800 0.034 0.000 2.176 145 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.232 145 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.232 145 G C 0.808 175.615 174.900 -0.155 0.000 0.986 145 G CA 0.534 45.632 45.100 -0.004 0.000 0.643 145 G HN 0.751 nan 8.290 nan 0.000 0.522 146 T N -2.191 112.214 114.554 -0.249 0.000 3.113 146 T HA 0.262 4.612 4.350 -0.000 0.000 0.256 146 T C 1.832 176.283 174.700 -0.414 0.000 1.131 146 T CA 1.019 62.698 62.100 -0.700 0.000 1.074 146 T CB 0.043 68.784 68.868 -0.211 0.000 0.944 146 T HN 0.356 nan 8.240 nan 0.000 0.516 147 R N 0.678 121.022 120.500 -0.260 0.000 2.280 147 R HA 0.263 4.603 4.340 -0.000 0.000 0.195 147 R C 1.577 177.786 176.300 -0.152 0.000 0.935 147 R CA 0.216 56.101 56.100 -0.360 0.000 1.033 147 R CB -0.063 30.004 30.300 -0.388 0.000 0.964 147 R HN 0.520 nan 8.270 nan 0.000 0.489 148 G N 0.132 108.895 108.800 -0.061 0.000 2.570 148 G HA2 -0.034 3.926 3.960 -0.000 0.000 0.276 148 G HA3 -0.034 3.926 3.960 -0.000 0.000 0.276 148 G C -0.084 174.913 174.900 0.162 0.000 1.346 148 G CA -0.228 44.895 45.100 0.038 0.000 1.034 148 G HN 0.024 nan 8.290 nan 0.000 0.512 149 D N -1.084 119.384 120.400 0.114 0.000 3.165 149 D HA 0.081 4.721 4.640 -0.000 0.000 0.264 149 D C 0.709 177.036 176.300 0.045 0.000 1.363 149 D CA 0.265 54.336 54.000 0.119 0.000 1.166 149 D CB 0.489 41.322 40.800 0.056 0.000 1.291 149 D HN 0.258 nan 8.370 nan 0.000 0.390 150 R N 1.730 122.121 120.500 -0.182 0.000 2.230 150 R HA 0.407 4.747 4.340 -0.000 0.000 0.337 150 R C -0.496 175.697 176.300 -0.179 0.000 1.063 150 R CA -0.347 55.465 56.100 -0.480 0.000 0.935 150 R CB 0.467 29.948 30.300 -1.365 0.000 1.121 150 R HN 0.219 nan 8.270 nan 0.000 0.486 151 N N -0.372 118.381 118.700 0.088 0.000 2.629 151 N HA 0.215 4.955 4.740 -0.000 0.000 0.279 151 N C -0.167 175.495 175.510 0.254 0.000 1.344 151 N CA -1.172 51.970 53.050 0.153 0.000 0.789 151 N CB 1.175 39.764 38.487 0.169 0.000 1.508 151 N HN 0.074 nan 8.380 nan 0.000 0.516 152 K N -0.419 120.093 120.400 0.188 0.000 2.555 152 K HA 0.179 4.499 4.320 -0.000 0.000 0.193 152 K C 0.546 177.250 176.600 0.174 0.000 1.032 152 K CA 0.675 57.063 56.287 0.170 0.000 1.004 152 K CB -0.321 32.244 32.500 0.108 0.000 0.804 152 K HN 0.472 nan 8.250 nan 0.000 0.496 153 L N -0.489 120.862 121.223 0.213 0.000 2.609 153 L HA 0.136 4.476 4.340 -0.000 0.000 0.230 153 L C 0.732 177.908 176.870 0.510 0.000 1.087 153 L CA -0.367 54.632 54.840 0.266 0.000 0.874 153 L CB 0.271 42.424 42.059 0.158 0.000 1.114 153 L HN -0.051 nan 8.230 nan 0.000 0.488 154 R N 0.286 121.004 120.500 0.364 0.000 2.583 154 R HA 0.047 4.387 4.340 -0.000 0.000 0.274 154 R C -1.009 175.466 176.300 0.291 0.000 0.998 154 R CA 0.724 56.998 56.100 0.289 0.000 1.081 154 R CB 0.038 30.461 30.300 0.206 0.000 0.940 154 R HN 0.060 nan 8.270 nan 0.000 0.413 155 H N 1.734 120.882 119.070 0.129 0.000 2.930 155 H HA 0.303 4.859 4.556 -0.000 0.000 0.371 155 H C -1.290 174.025 175.328 -0.022 0.000 1.169 155 H CA -0.812 55.291 56.048 0.092 0.000 1.157 155 H CB 1.330 31.192 29.762 0.166 0.000 1.789 155 H HN 0.387 nan 8.280 nan 0.000 0.547 156 L N 4.149 125.426 121.223 0.089 0.000 2.361 156 L HA 0.337 4.677 4.340 -0.000 0.000 0.278 156 L C -0.786 176.098 176.870 0.024 0.000 1.113 156 L CA 0.002 54.891 54.840 0.080 0.000 0.849 156 L CB -0.611 41.517 42.059 0.114 0.000 1.155 156 L HN 0.577 nan 8.230 nan 0.000 0.452 157 I N 2.155 122.669 120.570 -0.094 0.000 3.002 157 I HA 0.943 5.113 4.170 -0.000 0.000 0.310 157 I C -0.383 175.638 176.117 -0.159 0.000 1.087 157 I CA -0.453 60.669 61.300 -0.297 0.000 1.017 157 I CB 2.220 39.797 38.000 -0.704 0.000 1.226 157 I HN 0.593 nan 8.210 nan 0.000 0.443 158 S N 2.572 118.098 115.700 -0.291 0.000 2.579 158 S HA 0.930 5.400 4.470 -0.000 0.000 0.272 158 S C -0.836 173.511 174.600 -0.422 0.000 1.141 158 S CA -0.195 57.727 58.200 -0.463 0.000 0.843 158 S CB 1.587 64.393 63.200 -0.657 0.000 1.122 158 S HN 1.859 nan 8.310 nan 0.000 0.468 159 V N -0.699 118.954 119.914 -0.435 0.000 3.078 159 V HA 0.698 4.817 4.120 -0.000 0.000 0.311 159 V C -0.349 175.574 176.094 -0.285 0.000 1.138 159 V CA -1.276 60.842 62.300 -0.303 0.000 1.007 159 V CB 1.540 33.228 31.823 -0.225 0.000 1.045 159 V HN 1.254 nan 8.190 nan 0.000 0.432 160 K N 1.794 122.076 120.400 -0.197 0.000 2.448 160 K HA 0.267 4.587 4.320 -0.000 0.000 0.278 160 K C -0.317 176.223 176.600 -0.099 0.000 1.009 160 K CA -0.497 55.702 56.287 -0.147 0.000 0.995 160 K CB 0.819 33.263 32.500 -0.093 0.000 0.917 160 K HN 0.805 nan 8.250 nan 0.000 0.481 161 L N 4.740 125.915 121.223 -0.081 0.000 2.559 161 L HA 0.126 4.465 4.340 -0.000 0.000 0.274 161 L C 0.959 177.816 176.870 -0.022 0.000 1.205 161 L CA 2.088 56.901 54.840 -0.045 0.000 0.907 161 L CB 0.306 42.331 42.059 -0.058 0.000 1.153 161 L HN 0.999 nan 8.230 nan 0.000 0.490 162 G N 2.720 111.518 108.800 -0.003 0.000 2.231 162 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.206 162 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.206 162 G C 0.142 175.044 174.900 0.003 0.000 0.996 162 G CA -0.239 44.863 45.100 0.004 0.000 0.645 162 G HN 0.534 nan 8.290 nan 0.000 0.498 163 K N 1.018 121.413 120.400 -0.009 0.000 2.138 163 K HA 0.576 4.895 4.320 -0.000 0.000 0.263 163 K C 0.450 177.042 176.600 -0.013 0.000 0.965 163 K CA -0.898 55.370 56.287 -0.031 0.000 0.868 163 K CB 1.654 34.114 32.500 -0.067 0.000 1.083 163 K HN 0.129 nan 8.250 nan 0.000 0.443 164 I N 4.766 125.321 120.570 -0.025 0.000 2.533 164 I HA 0.045 4.215 4.170 -0.000 0.000 0.284 164 I C -1.858 174.214 176.117 -0.075 0.000 1.109 164 I CA -2.388 58.905 61.300 -0.012 0.000 1.412 164 I CB 0.183 38.177 38.000 -0.011 0.000 1.396 164 I HN 0.144 nan 8.210 nan 0.000 0.543 165 P HA 0.122 nan 4.420 nan 0.000 0.260 165 P C -0.165 177.047 177.300 -0.146 0.000 1.651 165 P CA -0.126 62.872 63.100 -0.170 0.000 1.139 165 P CB -0.269 31.275 31.700 -0.260 0.000 1.756 166 T N -1.684 112.798 114.554 -0.120 0.000 2.922 166 T HA 0.284 4.633 4.350 -0.000 0.000 0.281 166 T C 1.471 176.133 174.700 -0.063 0.000 1.005 166 T CA -0.739 61.305 62.100 -0.093 0.000 0.982 166 T CB 0.355 69.168 68.868 -0.091 0.000 1.158 166 T HN -0.081 nan 8.240 nan 0.000 0.566 167 V N 1.106 121.004 119.914 -0.026 0.000 2.282 167 V HA -0.179 3.941 4.120 -0.000 0.000 0.249 167 V C 2.688 178.791 176.094 0.014 0.000 1.057 167 V CA 2.146 64.460 62.300 0.023 0.000 1.032 167 V CB -0.980 30.851 31.823 0.013 0.000 0.645 167 V HN 0.907 nan 8.190 nan 0.000 0.447 168 E N -0.405 119.778 120.200 -0.029 0.000 2.170 168 E HA -0.107 4.243 4.350 -0.000 0.000 0.191 168 E C 2.069 178.635 176.600 -0.055 0.000 0.981 168 E CA 0.665 57.039 56.400 -0.043 0.000 0.830 168 E CB -0.190 29.478 29.700 -0.053 0.000 0.775 168 E HN 0.518 nan 8.360 nan 0.000 0.470 169 N N 0.950 119.606 118.700 -0.073 0.000 2.142 169 N HA -0.047 4.693 4.740 -0.000 0.000 0.186 169 N C 0.551 175.993 175.510 -0.114 0.000 1.023 169 N CA 0.534 53.527 53.050 -0.094 0.000 0.852 169 N CB -0.097 38.326 38.487 -0.107 0.000 0.998 169 N HN -0.074 nan 8.380 nan 0.000 0.424 170 S N 0.407 116.036 115.700 -0.118 0.000 2.584 170 S HA 0.200 4.670 4.470 -0.000 0.000 0.270 170 S C 0.390 174.914 174.600 -0.126 0.000 1.346 170 S CA -0.358 57.732 58.200 -0.182 0.000 1.018 170 S CB 1.178 64.224 63.200 -0.258 0.000 0.899 170 S HN 0.214 nan 8.310 nan 0.000 0.542 171 I N 1.251 121.674 120.570 -0.244 0.000 2.474 171 I HA 0.479 4.649 4.170 -0.000 0.000 0.294 171 I C -1.461 174.453 176.117 -0.337 0.000 1.005 171 I CA -1.029 60.134 61.300 -0.230 0.000 1.113 171 I CB 0.845 38.623 38.000 -0.369 0.000 1.289 171 I HN 0.492 nan 8.210 nan 0.000 0.436 172 F N 6.629 126.350 119.950 -0.382 0.000 2.404 172 F HA 0.318 4.845 4.527 -0.000 0.000 0.358 172 F C 1.288 176.930 175.800 -0.263 0.000 1.120 172 F CA -0.381 57.456 58.000 -0.271 0.000 1.144 172 F CB 0.642 39.515 39.000 -0.211 0.000 1.133 172 F HN 0.560 nan 8.300 nan 0.000 0.495 173 H N 3.757 122.838 119.070 0.018 0.000 2.370 173 H HA 0.187 4.743 4.556 -0.000 0.000 0.304 173 H C 0.469 175.846 175.328 0.082 0.000 1.055 173 H CA 1.296 57.280 56.048 -0.107 0.000 1.373 173 H CB 0.514 30.070 29.762 -0.342 0.000 1.423 173 H HN 0.581 nan 8.280 nan 0.000 0.533 174 M N -1.615 118.166 119.600 0.302 0.000 2.853 174 M HA 0.553 5.033 4.480 -0.000 0.000 0.273 174 M C -1.699 174.560 176.300 -0.069 0.000 1.128 174 M CA -0.932 54.517 55.300 0.250 0.000 0.814 174 M CB 2.119 34.881 32.600 0.271 0.000 1.667 174 M HN -0.081 nan 8.290 nan 0.000 0.519 175 A N 1.682 124.295 122.820 -0.345 0.000 2.492 175 A HA 0.765 5.085 4.320 -0.000 0.000 0.254 175 A C -0.032 177.346 177.584 -0.345 0.000 1.091 175 A CA 0.421 52.018 52.037 -0.734 0.000 0.768 175 A CB -0.472 18.273 19.000 -0.426 0.000 1.028 175 A HN 1.750 nan 8.150 nan 0.000 0.498 176 A N 2.793 125.441 122.820 -0.286 0.000 2.577 176 A HA 0.600 4.920 4.320 -0.000 0.000 0.297 176 A C -0.151 177.379 177.584 -0.089 0.000 1.060 176 A CA -0.380 51.509 52.037 -0.245 0.000 0.697 176 A CB 0.612 19.528 19.000 -0.141 0.000 1.281 176 A HN 1.474 nan 8.150 nan 0.000 0.402 177 W N 1.291 122.595 121.300 0.007 0.000 3.005 177 W HA 0.529 5.189 4.660 -0.000 0.000 0.374 177 W C -0.011 176.532 176.519 0.041 0.000 1.076 177 W CA 0.296 57.652 57.345 0.018 0.000 1.794 177 W CB 0.117 29.593 29.460 0.026 0.000 1.113 177 W HN 0.794 nan 8.180 nan 0.000 0.584 178 S N 0.457 116.219 115.700 0.103 0.000 2.536 178 S HA 0.753 5.223 4.470 -0.000 0.000 0.271 178 S C -0.621 173.981 174.600 0.005 0.000 1.134 178 S CA -0.046 58.234 58.200 0.133 0.000 0.897 178 S CB 1.572 64.879 63.200 0.178 0.000 1.094 178 S HN 0.286 nan 8.310 nan 0.000 0.473 179 G N 1.018 109.837 108.800 0.032 0.000 2.695 179 G HA2 0.777 4.737 3.960 -0.000 0.000 0.290 179 G HA3 0.777 4.737 3.960 -0.000 0.000 0.290 179 G C -1.231 173.578 174.900 -0.152 0.000 1.410 179 G CA -0.396 44.711 45.100 0.012 0.000 0.844 179 G HN 1.020 nan 8.290 nan 0.000 0.478 180 S N -1.750 113.874 115.700 -0.127 0.000 2.611 180 S HA 0.897 5.367 4.470 -0.000 0.000 0.268 180 S C -1.225 173.318 174.600 -0.095 0.000 1.156 180 S CA 0.400 58.407 58.200 -0.321 0.000 0.817 180 S CB 1.406 64.439 63.200 -0.278 0.000 1.122 180 S HN 2.381 nan 8.310 nan 0.000 0.466 181 A N 0.587 123.351 122.820 -0.093 0.000 2.608 181 A HA 0.828 5.148 4.320 -0.000 0.000 0.292 181 A C -0.901 176.712 177.584 0.049 0.000 1.066 181 A CA -0.168 51.794 52.037 -0.125 0.000 0.676 181 A CB 0.461 19.110 19.000 -0.585 0.000 1.277 181 A HN 2.227 nan 8.150 nan 0.000 0.413 182 c N -0.543 118.105 118.600 0.080 0.000 3.284 182 c HA 0.817 5.387 4.570 -0.000 0.000 0.338 182 c C -0.768 173.229 174.090 -0.155 0.000 1.237 182 c CA -0.768 55.597 56.329 0.060 0.000 1.276 182 c CB 0.436 42.966 42.510 0.033 0.000 1.601 182 c HN 1.310 nan 8.230 nan 0.000 0.494 183 H N 0.683 119.460 119.070 -0.489 0.000 2.458 183 H HA 0.566 5.122 4.556 -0.000 0.000 0.330 183 H C 0.435 175.595 175.328 -0.279 0.000 1.111 183 H CA 0.258 55.884 56.048 -0.704 0.000 1.245 183 H CB 1.429 30.494 29.762 -1.163 0.000 1.456 183 H HN 0.837 nan 8.280 nan 0.000 0.488 184 D N 2.262 122.508 120.400 -0.255 0.000 2.402 184 D HA 0.171 4.811 4.640 -0.000 0.000 0.216 184 D C 1.455 177.884 176.300 0.216 0.000 1.128 184 D CA 0.487 54.509 54.000 0.037 0.000 0.833 184 D CB 0.451 41.317 40.800 0.111 0.000 0.971 184 D HN 0.847 nan 8.370 nan 0.000 0.503 185 G N 0.869 109.830 108.800 0.269 0.000 2.345 185 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.218 185 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.218 185 G C 1.206 176.186 174.900 0.132 0.000 1.058 185 G CA 0.253 45.492 45.100 0.233 0.000 0.632 185 G HN 0.394 nan 8.290 nan 0.000 0.508 186 K N 0.084 120.449 120.400 -0.060 0.000 2.329 186 K HA 0.426 4.746 4.320 -0.000 0.000 0.198 186 K C 0.630 177.055 176.600 -0.293 0.000 1.085 186 K CA 0.985 57.178 56.287 -0.156 0.000 0.961 186 K CB 0.769 33.108 32.500 -0.268 0.000 0.971 186 K HN 0.349 nan 8.250 nan 0.000 0.502 187 E N -0.775 119.040 120.200 -0.643 0.000 2.407 187 E HA 0.175 4.525 4.350 -0.000 0.000 0.279 187 E C -1.943 174.093 176.600 -0.940 0.000 1.012 187 E CA -0.691 55.260 56.400 -0.749 0.000 0.800 187 E CB 0.597 29.822 29.700 -0.792 0.000 1.276 187 E HN -0.009 nan 8.360 nan 0.000 0.452 188 W N 1.735 122.680 121.300 -0.592 0.000 2.266 188 W HA 0.384 5.044 4.660 -0.000 0.000 0.317 188 W C -0.032 176.117 176.519 -0.617 0.000 1.310 188 W CA -0.033 56.980 57.345 -0.553 0.000 1.207 188 W CB 1.429 30.533 29.460 -0.594 0.000 1.199 188 W HN 0.203 nan 8.180 nan 0.000 0.544 189 T N 4.130 118.557 114.554 -0.211 0.000 2.767 189 T HA 0.343 4.693 4.350 -0.000 0.000 0.284 189 T C -1.080 173.447 174.700 -0.287 0.000 0.973 189 T CA -0.431 61.617 62.100 -0.087 0.000 0.996 189 T CB 0.221 69.118 68.868 0.048 0.000 0.927 189 T HN 0.062 nan 8.240 nan 0.000 0.456 190 Y N 2.263 122.590 120.300 0.044 0.000 2.352 190 Y HA 0.635 5.185 4.550 -0.000 0.000 0.339 190 Y C -0.061 175.806 175.900 -0.055 0.000 0.992 190 Y CA -1.304 56.753 58.100 -0.072 0.000 1.100 190 Y CB 0.800 39.160 38.460 -0.167 0.000 1.192 190 Y HN 0.454 nan 8.280 nan 0.000 0.458 191 I N 2.487 123.095 120.570 0.063 0.000 2.404 191 I HA 0.726 4.895 4.170 -0.000 0.000 0.293 191 I C 0.198 176.312 176.117 -0.004 0.000 0.992 191 I CA -0.225 61.082 61.300 0.010 0.000 1.149 191 I CB 2.016 39.988 38.000 -0.046 0.000 1.315 191 I HN 0.787 nan 8.210 nan 0.000 0.446 192 G N 5.130 113.913 108.800 -0.028 0.000 2.733 192 G HA2 0.589 4.549 3.960 -0.000 0.000 0.289 192 G HA3 0.589 4.549 3.960 -0.000 0.000 0.289 192 G C -1.595 173.189 174.900 -0.192 0.000 1.473 192 G CA -0.419 44.629 45.100 -0.087 0.000 1.123 192 G HN 0.309 nan 8.290 nan 0.000 0.544 193 V N 3.585 123.302 119.914 -0.329 0.000 2.394 193 V HA 0.580 4.700 4.120 -0.000 0.000 0.282 193 V C -0.362 175.084 176.094 -1.079 0.000 1.031 193 V CA -0.428 61.538 62.300 -0.558 0.000 0.881 193 V CB 1.225 32.718 31.823 -0.549 0.000 0.982 193 V HN 0.965 nan 8.190 nan 0.000 0.451 194 D N 2.954 122.821 120.400 -0.888 0.000 2.837 194 D HA 0.823 5.463 4.640 -0.000 0.000 0.294 194 D C 0.030 176.169 176.300 -0.267 0.000 1.158 194 D CA -0.032 53.351 54.000 -1.027 0.000 1.073 194 D CB 1.703 42.192 40.800 -0.518 0.000 1.419 194 D HN 1.078 nan 8.370 nan 0.000 0.584 195 G N -0.966 107.946 108.800 0.188 0.000 2.408 195 G HA2 0.170 4.130 3.960 -0.000 0.000 0.682 195 G HA3 0.170 4.130 3.960 -0.000 0.000 0.682 195 G C -2.957 172.170 174.900 0.378 0.000 1.303 195 G CA -0.517 44.726 45.100 0.238 0.000 0.966 195 G HN 0.648 nan 8.290 nan 0.000 0.560 196 P HA 0.233 nan 4.420 nan 0.000 0.271 196 P C 0.714 178.119 177.300 0.174 0.000 1.233 196 P CA 0.062 63.259 63.100 0.163 0.000 0.789 196 P CB 0.751 32.511 31.700 0.100 0.000 0.951 197 E N 0.671 120.910 120.200 0.066 0.000 2.153 197 E HA -0.195 4.155 4.350 -0.000 0.000 0.194 197 E C 1.321 177.949 176.600 0.048 0.000 0.988 197 E CA 1.606 58.013 56.400 0.012 0.000 0.811 197 E CB -0.302 29.361 29.700 -0.062 0.000 0.746 197 E HN 0.654 nan 8.360 nan 0.000 0.466 198 N N -0.603 118.125 118.700 0.047 0.000 2.322 198 N HA -0.029 4.711 4.740 -0.000 0.000 0.194 198 N C 0.578 176.118 175.510 0.050 0.000 1.126 198 N CA 0.082 53.153 53.050 0.035 0.000 0.845 198 N CB 0.454 38.954 38.487 0.022 0.000 0.976 198 N HN -0.118 nan 8.380 nan 0.000 0.475 199 N N 0.207 118.957 118.700 0.084 0.000 2.628 199 N HA 0.156 4.896 4.740 -0.000 0.000 0.235 199 N C -0.882 174.707 175.510 0.132 0.000 1.390 199 N CA -0.120 52.987 53.050 0.095 0.000 1.380 199 N CB 0.346 38.880 38.487 0.078 0.000 1.444 199 N HN 0.357 nan 8.380 nan 0.000 0.573 200 A N 0.428 123.354 122.820 0.178 0.000 2.482 200 A HA 0.432 4.752 4.320 -0.000 0.000 0.249 200 A C -0.101 177.535 177.584 0.086 0.000 1.114 200 A CA 0.280 52.441 52.037 0.206 0.000 0.797 200 A CB 0.219 19.448 19.000 0.382 0.000 1.067 200 A HN 0.480 nan 8.150 nan 0.000 0.514 201 L N -0.332 120.878 121.223 -0.022 0.000 2.516 201 L HA 0.559 4.899 4.340 -0.000 0.000 0.267 201 L C -0.984 175.804 176.870 -0.138 0.000 0.957 201 L CA -0.288 54.503 54.840 -0.082 0.000 0.860 201 L CB 1.674 43.680 42.059 -0.087 0.000 1.265 201 L HN 0.734 nan 8.230 nan 0.000 0.403 202 L N 5.107 126.282 121.223 -0.080 0.000 2.305 202 L HA 0.531 4.871 4.340 -0.000 0.000 0.281 202 L C -0.766 176.071 176.870 -0.055 0.000 1.085 202 L CA 0.044 54.842 54.840 -0.070 0.000 0.813 202 L CB 0.369 42.433 42.059 0.009 0.000 1.157 202 L HN 0.649 nan 8.230 nan 0.000 0.436 203 K N 6.215 126.585 120.400 -0.050 0.000 2.316 203 K HA 0.606 4.926 4.320 -0.000 0.000 0.251 203 K C -1.336 175.291 176.600 0.045 0.000 0.934 203 K CA -0.665 55.627 56.287 0.009 0.000 0.802 203 K CB 2.496 35.014 32.500 0.030 0.000 1.171 203 K HN 0.489 nan 8.250 nan 0.000 0.426 204 I N 1.882 122.499 120.570 0.079 0.000 2.465 204 I HA 0.329 4.499 4.170 -0.000 0.000 0.291 204 I C -0.638 175.545 176.117 0.111 0.000 1.014 204 I CA -0.692 60.654 61.300 0.077 0.000 1.093 204 I CB 1.952 39.972 38.000 0.034 0.000 1.267 204 I HN 0.404 nan 8.210 nan 0.000 0.431 205 K N 5.406 125.869 120.400 0.105 0.000 2.426 205 K HA 0.394 4.714 4.320 -0.000 0.000 0.254 205 K C -1.926 174.807 176.600 0.222 0.000 0.936 205 K CA -0.647 55.663 56.287 0.038 0.000 0.801 205 K CB 1.589 34.006 32.500 -0.139 0.000 1.139 205 K HN 0.505 nan 8.250 nan 0.000 0.424 206 Y N 4.451 124.768 120.300 0.028 0.000 2.356 206 Y HA 0.333 4.883 4.550 -0.000 0.000 0.334 206 Y C 0.703 176.659 175.900 0.094 0.000 0.958 206 Y CA 0.693 58.816 58.100 0.038 0.000 1.196 206 Y CB 1.050 39.517 38.460 0.012 0.000 1.137 206 Y HN 1.014 nan 8.280 nan 0.000 0.485 207 G N 4.997 113.774 108.800 -0.038 0.000 2.646 207 G HA2 -0.374 3.586 3.960 -0.000 0.000 0.324 207 G HA3 -0.374 3.586 3.960 -0.000 0.000 0.324 207 G C 1.012 176.021 174.900 0.183 0.000 1.195 207 G CA 0.926 46.084 45.100 0.097 0.000 0.976 207 G HN 0.529 nan 8.290 nan 0.000 0.546 208 E N 1.465 121.709 120.200 0.073 0.000 2.276 208 E HA 0.407 4.757 4.350 -0.000 0.000 0.193 208 E C 1.623 178.202 176.600 -0.035 0.000 0.983 208 E CA 0.811 57.228 56.400 0.028 0.000 0.861 208 E CB -0.073 29.656 29.700 0.048 0.000 0.817 208 E HN 0.892 nan 8.360 nan 0.000 0.485 209 A N 1.002 123.832 122.820 0.017 0.000 2.363 209 A HA 0.332 4.652 4.320 -0.000 0.000 0.270 209 A C -0.846 176.709 177.584 -0.048 0.000 1.121 209 A CA -0.308 51.758 52.037 0.049 0.000 0.800 209 A CB -0.142 18.934 19.000 0.126 0.000 1.052 209 A HN 0.007 nan 8.150 nan 0.000 0.493 210 Y N 1.710 122.080 120.300 0.117 0.000 2.393 210 Y HA 0.261 4.811 4.550 -0.000 0.000 0.338 210 Y C 1.703 177.654 175.900 0.084 0.000 1.029 210 Y CA 0.712 58.871 58.100 0.099 0.000 1.239 210 Y CB 0.997 39.498 38.460 0.069 0.000 1.170 210 Y HN 0.798 nan 8.280 nan 0.000 0.515 211 T N -2.422 112.236 114.554 0.173 0.000 2.978 211 T HA 0.218 4.568 4.350 -0.000 0.000 0.248 211 T C -0.012 174.732 174.700 0.073 0.000 1.018 211 T CA 0.145 62.309 62.100 0.107 0.000 1.026 211 T CB 0.563 69.470 68.868 0.065 0.000 1.032 211 T HN 0.488 nan 8.240 nan 0.000 0.485 212 D N 0.359 120.804 120.400 0.076 0.000 2.710 212 D HA 0.471 5.111 4.640 -0.000 0.000 0.276 212 D C -1.490 174.835 176.300 0.042 0.000 1.267 212 D CA -0.025 54.004 54.000 0.048 0.000 0.772 212 D CB 2.083 42.897 40.800 0.023 0.000 1.299 212 D HN 0.359 nan 8.370 nan 0.000 0.421 213 T N -1.718 112.847 114.554 0.018 0.000 2.821 213 T HA 0.649 4.999 4.350 -0.000 0.000 0.306 213 T C -1.678 173.016 174.700 -0.010 0.000 1.313 213 T CA -0.659 61.422 62.100 -0.032 0.000 1.012 213 T CB 1.517 70.300 68.868 -0.141 0.000 1.298 213 T HN 0.329 nan 8.240 nan 0.000 0.502 214 Y N 0.900 121.088 120.300 -0.186 0.000 2.442 214 Y HA 0.547 5.097 4.550 -0.000 0.000 0.344 214 Y C -0.271 175.528 175.900 -0.167 0.000 0.976 214 Y CA -0.795 57.237 58.100 -0.112 0.000 1.040 214 Y CB 1.685 40.128 38.460 -0.029 0.000 1.228 214 Y HN 0.828 nan 8.280 nan 0.000 0.451 215 H N 2.125 121.010 119.070 -0.309 0.000 2.483 215 H HA 0.199 4.755 4.556 -0.000 0.000 0.338 215 H C -0.232 175.106 175.328 0.016 0.000 1.152 215 H CA -0.457 55.519 56.048 -0.120 0.000 1.264 215 H CB 2.037 31.707 29.762 -0.153 0.000 1.510 215 H HN 0.592 nan 8.280 nan 0.000 0.530 216 S N 1.375 117.187 115.700 0.187 0.000 2.563 216 S HA -0.074 4.396 4.470 -0.000 0.000 0.294 216 S C 0.668 175.356 174.600 0.146 0.000 1.279 216 S CA 0.071 58.347 58.200 0.126 0.000 1.069 216 S CB -0.208 63.037 63.200 0.075 0.000 0.828 216 S HN 0.637 nan 8.310 nan 0.000 0.497 217 Y N 2.605 122.971 120.300 0.110 0.000 2.467 217 Y HA 0.636 5.185 4.550 -0.000 0.000 0.259 217 Y C 1.284 177.228 175.900 0.073 0.000 1.084 217 Y CA 0.100 58.254 58.100 0.089 0.000 1.275 217 Y CB -0.237 38.309 38.460 0.144 0.000 1.208 217 Y HN 0.587 nan 8.280 nan 0.000 0.511 218 A N 0.562 123.172 122.820 -0.350 0.000 2.500 218 A HA 0.238 4.558 4.320 -0.000 0.000 0.267 218 A C 0.365 177.889 177.584 -0.100 0.000 1.290 218 A CA -0.123 51.818 52.037 -0.160 0.000 0.928 218 A CB -1.170 17.704 19.000 -0.209 0.000 1.066 218 A HN 0.545 nan 8.150 nan 0.000 0.516 219 N N 0.602 119.258 118.700 -0.073 0.000 2.693 219 N HA -0.206 4.534 4.740 -0.000 0.000 0.250 219 N C -0.341 175.153 175.510 -0.026 0.000 1.033 219 N CA 1.090 54.125 53.050 -0.025 0.000 0.747 219 N CB -0.824 37.663 38.487 -0.000 0.000 0.964 219 N HN 0.483 nan 8.380 nan 0.000 0.540 220 N N 0.718 119.387 118.700 -0.052 0.000 2.675 220 N HA 0.279 5.019 4.740 -0.000 0.000 0.254 220 N C -0.900 174.592 175.510 -0.029 0.000 1.224 220 N CA -0.481 52.548 53.050 -0.034 0.000 0.777 220 N CB 0.202 38.668 38.487 -0.035 0.000 1.256 220 N HN 0.250 nan 8.380 nan 0.000 0.531 221 I N 1.052 121.632 120.570 0.017 0.000 7.356 221 I HA -0.322 3.848 4.170 -0.000 0.000 0.126 221 I C -0.150 176.042 176.117 0.125 0.000 1.829 221 I CA -0.027 61.321 61.300 0.080 0.000 2.068 221 I CB -0.655 37.338 38.000 -0.011 0.000 3.620 221 I HN 0.379 nan 8.210 nan 0.000 0.179 222 L N 5.490 126.805 121.223 0.153 0.000 2.615 222 L HA 0.205 4.545 4.340 -0.000 0.000 0.271 222 L C 0.739 177.730 176.870 0.201 0.000 1.183 222 L CA 1.121 56.027 54.840 0.111 0.000 0.933 222 L CB 0.152 42.271 42.059 0.100 0.000 1.199 222 L HN 0.318 nan 8.230 nan 0.000 0.487 223 R N 2.621 123.200 120.500 0.132 0.000 2.803 223 R HA 0.701 5.040 4.340 -0.000 0.000 0.276 223 R C -0.342 175.986 176.300 0.046 0.000 0.978 223 R CA -0.459 55.727 56.100 0.144 0.000 0.939 223 R CB 2.047 32.425 30.300 0.131 0.000 1.179 223 R HN 0.724 nan 8.270 nan 0.000 0.472 224 T N -0.921 113.646 114.554 0.021 0.000 2.724 224 T HA 0.147 4.497 4.350 -0.000 0.000 0.274 224 T C 0.590 175.252 174.700 -0.063 0.000 0.984 224 T CA -0.435 61.635 62.100 -0.051 0.000 1.024 224 T CB 1.444 70.258 68.868 -0.090 0.000 1.320 224 T HN 0.581 nan 8.240 nan 0.000 0.555 225 Q N -0.193 119.530 119.800 -0.127 0.000 2.297 225 Q HA -0.073 4.266 4.340 -0.000 0.000 0.208 225 Q C 0.184 176.098 176.000 -0.144 0.000 0.981 225 Q CA 1.241 56.961 55.803 -0.138 0.000 0.876 225 Q CB -0.058 28.579 28.738 -0.169 0.000 0.921 225 Q HN 0.645 nan 8.270 nan 0.000 0.446 226 E N -0.909 119.185 120.200 -0.177 0.000 3.253 226 E HA -0.202 4.148 4.350 -0.000 0.000 0.284 226 E C -0.906 175.380 176.600 -0.524 0.000 0.958 226 E CA 1.132 57.425 56.400 -0.179 0.000 0.917 226 E CB -1.307 28.463 29.700 0.117 0.000 1.466 226 E HN 0.502 nan 8.360 nan 0.000 0.455 227 S N -2.963 112.271 115.700 -0.778 0.000 2.672 227 S HA 0.811 5.281 4.470 -0.000 0.000 0.271 227 S C -0.159 174.023 174.600 -0.696 0.000 1.171 227 S CA -0.844 56.805 58.200 -0.919 0.000 0.817 227 S CB 1.309 64.404 63.200 -0.175 0.000 1.150 227 S HN 0.604 nan 8.310 nan 0.000 0.478 228 A N 0.596 123.292 122.820 -0.206 0.000 2.546 228 A HA 0.459 4.779 4.320 -0.000 0.000 0.243 228 A C 1.008 178.581 177.584 -0.019 0.000 1.063 228 A CA -0.078 51.976 52.037 0.029 0.000 0.757 228 A CB -1.522 17.623 19.000 0.242 0.000 0.991 228 A HN 1.517 nan 8.150 nan 0.000 0.503 229 c N 1.899 120.486 118.600 -0.022 0.000 2.705 229 c HA 0.597 5.167 4.570 -0.000 0.000 0.311 229 c C 0.301 174.404 174.090 0.022 0.000 1.576 229 c CA -1.273 55.049 56.329 -0.012 0.000 2.161 229 c CB -0.072 42.422 42.510 -0.027 0.000 2.032 229 c HN 0.804 nan 8.230 nan 0.000 0.616 230 N N -0.605 118.105 118.700 0.016 0.000 2.454 230 N HA 0.403 5.143 4.740 -0.000 0.000 0.291 230 N C -1.753 173.875 175.510 0.196 0.000 1.079 230 N CA -0.154 52.913 53.050 0.029 0.000 0.893 230 N CB 1.800 40.040 38.487 -0.411 0.000 1.512 230 N HN 0.763 nan 8.380 nan 0.000 0.497 231 c N 2.370 121.155 118.600 0.307 0.000 2.382 231 c HA 0.681 5.251 4.570 -0.000 0.000 0.327 231 c C 0.436 174.637 174.090 0.185 0.000 1.250 231 c CA -0.821 55.621 56.329 0.188 0.000 1.707 231 c CB 0.203 42.722 42.510 0.015 0.000 2.272 231 c HN 0.706 nan 8.230 nan 0.000 0.506 232 I N 1.782 122.386 120.570 0.056 0.000 2.534 232 I HA 0.591 4.761 4.170 -0.000 0.000 0.288 232 I C 0.832 176.678 176.117 -0.451 0.000 1.077 232 I CA 0.473 61.617 61.300 -0.260 0.000 1.051 232 I CB 1.451 39.370 38.000 -0.135 0.000 1.234 232 I HN 0.971 nan 8.210 nan 0.000 0.425 233 G N 4.764 113.006 108.800 -0.930 0.000 2.361 233 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.294 233 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.294 233 G C 1.029 175.307 174.900 -1.037 0.000 1.004 233 G CA 0.598 45.241 45.100 -0.762 0.000 0.870 233 G HN 2.057 nan 8.290 nan 0.000 0.510 234 G N -1.561 106.608 108.800 -1.051 0.000 2.157 234 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.248 234 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.248 234 G C 0.069 174.444 174.900 -0.874 0.000 0.979 234 G CA 0.361 44.514 45.100 -1.578 0.000 0.650 234 G HN 1.058 nan 8.290 nan 0.000 0.529 235 N N 0.526 118.894 118.700 -0.554 0.000 2.501 235 N HA 0.409 5.149 4.740 -0.000 0.000 0.245 235 N C -0.007 175.297 175.510 -0.343 0.000 0.974 235 N CA -0.038 52.742 53.050 -0.451 0.000 0.941 235 N CB 1.053 39.298 38.487 -0.402 0.000 1.122 235 N HN 0.228 nan 8.380 nan 0.000 0.507 236 c N 2.697 121.097 118.600 -0.334 0.000 2.499 236 c HA 0.325 4.895 4.570 -0.000 0.000 0.386 236 c C 0.216 174.126 174.090 -0.299 0.000 1.293 236 c CA -0.595 55.619 56.329 -0.191 0.000 1.884 236 c CB -1.600 40.831 42.510 -0.133 0.000 2.509 236 c HN 0.510 nan 8.230 nan 0.000 0.566 237 Y N 2.736 122.994 120.300 -0.070 0.000 2.341 237 Y HA 0.638 5.188 4.550 -0.000 0.000 0.337 237 Y C 0.021 175.933 175.900 0.020 0.000 1.014 237 Y CA -0.619 57.457 58.100 -0.040 0.000 1.111 237 Y CB 1.079 39.484 38.460 -0.092 0.000 1.194 237 Y HN 0.561 nan 8.280 nan 0.000 0.462 238 L N 5.050 126.389 121.223 0.193 0.000 2.438 238 L HA 0.508 4.848 4.340 -0.000 0.000 0.270 238 L C -0.936 175.886 176.870 -0.080 0.000 0.972 238 L CA -0.835 54.039 54.840 0.057 0.000 0.831 238 L CB 1.649 43.665 42.059 -0.071 0.000 1.273 238 L HN 0.691 nan 8.230 nan 0.000 0.405 239 M N 6.388 125.803 119.600 -0.309 0.000 2.217 239 M HA 0.430 4.910 4.480 -0.000 0.000 0.354 239 M C -0.942 175.110 176.300 -0.413 0.000 1.225 239 M CA -0.150 54.660 55.300 -0.818 0.000 1.137 239 M CB 0.463 32.624 32.600 -0.732 0.000 1.576 239 M HN 0.714 nan 8.290 nan 0.000 0.461 240 I N 1.079 121.424 120.570 -0.375 0.000 2.730 240 I HA 0.674 4.844 4.170 -0.000 0.000 0.298 240 I C -0.894 175.191 176.117 -0.053 0.000 1.089 240 I CA -0.592 60.616 61.300 -0.153 0.000 1.041 240 I CB 2.497 40.445 38.000 -0.087 0.000 1.235 240 I HN 0.540 nan 8.210 nan 0.000 0.423 241 T N 1.996 116.562 114.554 0.021 0.000 2.896 241 T HA 0.480 4.830 4.350 -0.000 0.000 0.297 241 T C -1.832 172.862 174.700 -0.010 0.000 1.108 241 T CA -0.236 61.898 62.100 0.055 0.000 1.004 241 T CB 1.772 70.624 68.868 -0.027 0.000 1.159 241 T HN 0.819 nan 8.240 nan 0.000 0.499 242 D N 0.137 120.462 120.400 -0.125 0.000 2.947 242 D HA 0.675 5.315 4.640 -0.000 0.000 0.224 242 D C -0.326 175.836 176.300 -0.231 0.000 1.230 242 D CA 0.479 54.276 54.000 -0.338 0.000 0.871 242 D CB 1.871 42.043 40.800 -1.046 0.000 1.671 242 D HN 1.038 nan 8.370 nan 0.000 0.507 243 G N 0.700 109.406 108.800 -0.156 0.000 2.369 243 G HA2 0.284 4.244 3.960 -0.000 0.000 0.307 243 G HA3 0.284 4.244 3.960 -0.000 0.000 0.307 243 G C -0.910 173.956 174.900 -0.056 0.000 1.327 243 G CA -0.287 44.754 45.100 -0.098 0.000 0.963 243 G HN 0.431 nan 8.290 nan 0.000 0.590 244 S N -0.608 115.084 115.700 -0.014 0.000 2.572 244 S HA 0.497 4.967 4.470 -0.000 0.000 0.279 244 S C 1.825 176.465 174.600 0.066 0.000 1.341 244 S CA 0.967 59.178 58.200 0.019 0.000 1.043 244 S CB 0.960 64.179 63.200 0.032 0.000 0.887 244 S HN 2.082 nan 8.310 nan 0.000 0.516 245 A N 3.276 126.135 122.820 0.064 0.000 2.121 245 A HA 0.108 4.428 4.320 -0.000 0.000 0.218 245 A C 1.580 179.205 177.584 0.068 0.000 1.154 245 A CA 1.273 53.375 52.037 0.109 0.000 0.679 245 A CB -0.241 18.787 19.000 0.046 0.000 0.795 245 A HN 0.760 nan 8.150 nan 0.000 0.458 246 S N -1.642 114.063 115.700 0.009 0.000 2.846 246 S HA 0.504 4.973 4.470 -0.000 0.000 0.249 246 S C 0.518 175.040 174.600 -0.129 0.000 1.028 246 S CA 0.038 58.175 58.200 -0.104 0.000 1.043 246 S CB 0.679 63.833 63.200 -0.076 0.000 0.990 246 S HN 0.829 nan 8.310 nan 0.000 0.564 247 G N 1.011 109.810 108.800 -0.001 0.000 2.871 247 G HA2 0.520 4.480 3.960 -0.000 0.000 0.282 247 G HA3 0.520 4.480 3.960 -0.000 0.000 0.282 247 G C -1.277 173.817 174.900 0.323 0.000 1.212 247 G CA -0.781 44.391 45.100 0.120 0.000 0.812 247 G HN 0.120 nan 8.290 nan 0.000 0.547 248 I N 1.760 122.495 120.570 0.276 0.000 2.662 248 I HA 0.237 4.407 4.170 -0.000 0.000 0.285 248 I C 0.163 176.312 176.117 0.052 0.000 1.161 248 I CA 0.515 61.945 61.300 0.216 0.000 1.415 248 I CB 0.423 38.505 38.000 0.136 0.000 1.385 248 I HN 0.133 nan 8.210 nan 0.000 0.552 249 S N 5.443 121.083 115.700 -0.100 0.000 2.128 249 S HA 0.125 4.595 4.470 -0.000 0.000 0.157 249 S C 0.202 174.728 174.600 -0.122 0.000 1.650 249 S CA -0.632 57.412 58.200 -0.261 0.000 1.269 249 S CB 0.014 62.781 63.200 -0.723 0.000 1.227 249 S HN 0.600 nan 8.310 nan 0.000 0.405 250 E N 2.196 122.418 120.200 0.036 0.000 2.498 250 E HA 0.059 4.409 4.350 -0.000 0.000 0.252 250 E C 0.682 177.387 176.600 0.175 0.000 1.025 250 E CA -0.198 56.269 56.400 0.113 0.000 0.938 250 E CB 0.196 29.987 29.700 0.151 0.000 0.947 250 E HN 0.725 nan 8.360 nan 0.000 0.478 251 C N 3.646 123.010 119.300 0.106 0.000 2.470 251 C HA 0.678 5.138 4.460 -0.000 0.000 0.350 251 C C 0.216 175.238 174.990 0.053 0.000 1.341 251 C CA -0.733 58.329 59.018 0.073 0.000 2.440 251 C CB 0.513 28.220 27.740 -0.055 0.000 2.295 251 C HN 0.870 nan 8.230 nan 0.000 0.645 252 R N -0.650 119.801 120.500 -0.082 0.000 2.764 252 R HA 0.672 5.012 4.340 -0.000 0.000 0.270 252 R C -1.813 174.279 176.300 -0.347 0.000 1.014 252 R CA -0.440 55.575 56.100 -0.141 0.000 0.904 252 R CB 1.683 31.843 30.300 -0.233 0.000 1.236 252 R HN 0.748 nan 8.270 nan 0.000 0.466 253 F N 1.501 121.343 119.950 -0.181 0.000 2.508 253 F HA 0.502 5.029 4.527 -0.000 0.000 0.325 253 F C -0.274 175.373 175.800 -0.255 0.000 1.090 253 F CA -0.650 57.255 58.000 -0.160 0.000 0.945 253 F CB 1.457 40.414 39.000 -0.071 0.000 1.156 253 F HN 0.026 nan 8.300 nan 0.000 0.463 254 L N 3.069 124.235 121.223 -0.095 0.000 2.325 254 L HA 0.501 4.841 4.340 -0.000 0.000 0.278 254 L C -0.385 176.388 176.870 -0.161 0.000 1.023 254 L CA -0.937 53.772 54.840 -0.218 0.000 0.811 254 L CB 1.889 43.760 42.059 -0.313 0.000 1.249 254 L HN 0.517 nan 8.230 nan 0.000 0.431 255 K N 3.962 124.208 120.400 -0.257 0.000 2.265 255 K HA 0.609 4.929 4.320 -0.000 0.000 0.267 255 K C -1.247 175.128 176.600 -0.375 0.000 0.994 255 K CA -0.429 55.575 56.287 -0.472 0.000 0.860 255 K CB 1.063 33.263 32.500 -0.500 0.000 1.099 255 K HN 0.518 nan 8.250 nan 0.000 0.448 256 I N 4.177 124.509 120.570 -0.398 0.000 2.436 256 I HA 0.399 4.569 4.170 -0.000 0.000 0.289 256 I C -0.386 175.528 176.117 -0.338 0.000 1.010 256 I CA -0.903 60.218 61.300 -0.298 0.000 1.098 256 I CB 1.953 39.817 38.000 -0.226 0.000 1.266 256 I HN 0.518 nan 8.210 nan 0.000 0.434 257 R N 5.175 125.484 120.500 -0.319 0.000 2.476 257 R HA 0.322 4.662 4.340 -0.000 0.000 0.305 257 R C -0.465 175.594 176.300 -0.401 0.000 0.965 257 R CA -0.374 55.509 56.100 -0.362 0.000 0.867 257 R CB 1.009 31.119 30.300 -0.315 0.000 1.176 257 R HN 0.670 nan 8.270 nan 0.000 0.447 258 E N 2.610 122.470 120.200 -0.566 0.000 2.269 258 E HA -0.262 4.088 4.350 -0.000 0.000 0.223 258 E C 0.496 176.465 176.600 -1.053 0.000 1.244 258 E CA 0.983 56.740 56.400 -1.072 0.000 0.713 258 E CB -1.035 28.398 29.700 -0.445 0.000 1.178 258 E HN 1.147 nan 8.360 nan 0.000 0.370 259 G N -0.308 108.018 108.800 -0.789 0.000 2.159 259 G HA2 -0.369 3.590 3.960 -0.000 0.000 0.256 259 G HA3 -0.369 3.590 3.960 -0.000 0.000 0.256 259 G C 0.147 174.937 174.900 -0.184 0.000 0.977 259 G CA 0.541 45.438 45.100 -0.340 0.000 0.652 259 G HN 0.296 nan 8.290 nan 0.000 0.531 260 R N -0.546 119.828 120.500 -0.210 0.000 2.599 260 R HA 0.599 4.938 4.340 -0.000 0.000 0.295 260 R C 0.106 176.329 176.300 -0.130 0.000 0.963 260 R CA -1.031 54.995 56.100 -0.123 0.000 0.883 260 R CB 1.546 31.788 30.300 -0.097 0.000 1.171 260 R HN 0.213 nan 8.270 nan 0.000 0.450 261 I N 4.642 125.164 120.570 -0.079 0.000 2.533 261 I HA 0.030 4.200 4.170 -0.000 0.000 0.284 261 I C 1.557 177.627 176.117 -0.078 0.000 1.109 261 I CA 0.400 61.649 61.300 -0.084 0.000 1.412 261 I CB 0.592 38.583 38.000 -0.016 0.000 1.396 261 I HN 0.698 nan 8.210 nan 0.000 0.543 262 I N 2.285 122.783 120.570 -0.121 0.000 4.288 262 I HA 0.411 4.581 4.170 -0.000 0.000 0.331 262 I C 0.346 176.408 176.117 -0.090 0.000 1.322 262 I CA -0.103 61.137 61.300 -0.101 0.000 1.149 262 I CB 0.319 38.242 38.000 -0.128 0.000 1.112 262 I HN 0.432 nan 8.210 nan 0.000 0.403 263 K N 1.815 122.145 120.400 -0.117 0.000 2.569 263 K HA 0.393 4.713 4.320 -0.000 0.000 0.259 263 K C -1.423 175.076 176.600 -0.168 0.000 0.932 263 K CA -0.416 55.805 56.287 -0.110 0.000 0.833 263 K CB 2.406 34.847 32.500 -0.099 0.000 1.340 263 K HN 0.086 nan 8.250 nan 0.000 0.429 264 E N 3.670 123.743 120.200 -0.212 0.000 2.146 264 E HA 0.332 4.682 4.350 -0.000 0.000 0.282 264 E C -0.701 175.478 176.600 -0.702 0.000 0.989 264 E CA -0.431 55.694 56.400 -0.458 0.000 0.799 264 E CB 1.400 30.823 29.700 -0.462 0.000 1.088 264 E HN 0.336 nan 8.360 nan 0.000 0.397 265 I N 4.026 124.249 120.570 -0.579 0.000 2.355 265 I HA 0.256 4.426 4.170 -0.000 0.000 0.288 265 I C -0.855 175.010 176.117 -0.421 0.000 0.999 265 I CA -0.756 60.315 61.300 -0.381 0.000 1.163 265 I CB 0.596 38.551 38.000 -0.075 0.000 1.316 265 I HN 0.381 nan 8.210 nan 0.000 0.454 266 F N 6.920 126.899 119.950 0.049 0.000 2.350 266 F HA 0.458 4.985 4.527 -0.000 0.000 0.365 266 F C -1.996 173.842 175.800 0.063 0.000 1.122 266 F CA -2.513 55.510 58.000 0.038 0.000 1.139 266 F CB 0.033 39.038 39.000 0.008 0.000 1.220 266 F HN 0.232 nan 8.300 nan 0.000 0.499 267 P HA 0.285 nan 4.420 nan 0.000 0.274 267 P C -0.098 177.287 177.300 0.142 0.000 1.246 267 P CA -0.400 62.809 63.100 0.181 0.000 0.795 267 P CB 0.862 32.692 31.700 0.216 0.000 1.006 268 T N -2.788 111.828 114.554 0.103 0.000 2.926 268 T HA 0.726 5.076 4.350 -0.000 0.000 0.289 268 T C 0.409 175.120 174.700 0.019 0.000 1.054 268 T CA 0.040 62.175 62.100 0.059 0.000 1.015 268 T CB 1.414 70.311 68.868 0.050 0.000 1.167 268 T HN 0.765 nan 8.240 nan 0.000 0.526 269 G N 1.112 109.897 108.800 -0.024 0.000 2.503 269 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.235 269 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.235 269 G C -0.319 174.535 174.900 -0.077 0.000 1.179 269 G CA -0.235 44.810 45.100 -0.091 0.000 0.944 269 G HN 0.893 nan 8.290 nan 0.000 0.580 270 R N 1.504 121.939 120.500 -0.109 0.000 2.351 270 R HA 0.355 4.695 4.340 -0.000 0.000 0.321 270 R C 1.268 177.565 176.300 -0.005 0.000 1.182 270 R CA 0.808 56.865 56.100 -0.072 0.000 1.011 270 R CB -0.162 30.078 30.300 -0.100 0.000 1.048 270 R HN 1.281 nan 8.270 nan 0.000 0.490 271 V N 1.488 121.410 119.914 0.012 0.000 3.380 271 V HA 0.176 4.296 4.120 -0.000 0.000 0.307 271 V C 1.863 177.997 176.094 0.067 0.000 1.434 271 V CA -0.236 62.097 62.300 0.055 0.000 1.075 271 V CB 0.178 32.039 31.823 0.063 0.000 0.954 271 V HN 0.481 nan 8.190 nan 0.000 0.444 272 K N 1.201 121.627 120.400 0.043 0.000 2.059 272 K HA -0.202 4.118 4.320 -0.000 0.000 0.212 272 K C 0.638 177.370 176.600 0.219 0.000 1.050 272 K CA 2.251 58.568 56.287 0.049 0.000 0.927 272 K CB -0.114 32.327 32.500 -0.100 0.000 0.714 272 K HN 0.811 nan 8.250 nan 0.000 0.447 273 H N -1.371 117.780 119.070 0.136 0.000 3.188 273 H HA 0.204 4.760 4.556 -0.000 0.000 0.325 273 H C -1.914 173.484 175.328 0.116 0.000 1.033 273 H CA -0.646 55.502 56.048 0.167 0.000 1.443 273 H CB 1.618 31.542 29.762 0.271 0.000 1.968 273 H HN 0.012 nan 8.280 nan 0.000 0.449 274 T N 4.753 119.409 114.554 0.170 0.000 3.071 274 T HA 0.334 4.683 4.350 -0.000 0.000 0.311 274 T C -1.266 173.470 174.700 0.060 0.000 1.042 274 T CA -0.945 61.252 62.100 0.162 0.000 1.028 274 T CB 1.740 70.672 68.868 0.107 0.000 1.068 274 T HN 0.715 nan 8.240 nan 0.000 0.451 275 E N 1.170 121.431 120.200 0.101 0.000 2.412 275 E HA 0.521 4.871 4.350 -0.000 0.000 0.279 275 E C -1.197 175.420 176.600 0.029 0.000 0.984 275 E CA -1.130 55.297 56.400 0.045 0.000 0.788 275 E CB 1.324 31.071 29.700 0.077 0.000 1.277 275 E HN 0.563 nan 8.360 nan 0.000 0.455 276 E N -0.103 120.094 120.200 -0.004 0.000 2.252 276 E HA -0.192 4.158 4.350 -0.000 0.000 0.218 276 E C -0.764 175.821 176.600 -0.025 0.000 1.253 276 E CA 0.515 56.896 56.400 -0.033 0.000 0.705 276 E CB -2.051 27.603 29.700 -0.077 0.000 1.172 276 E HN 0.493 nan 8.360 nan 0.000 0.369 277 c N 0.987 119.575 118.600 -0.019 0.000 2.648 277 c HA 0.128 4.698 4.570 -0.000 0.000 0.419 277 c C 1.293 175.414 174.090 0.052 0.000 1.352 277 c CA -0.076 56.268 56.329 0.024 0.000 1.816 277 c CB 0.070 42.607 42.510 0.045 0.000 2.598 277 c HN 0.312 nan 8.230 nan 0.000 0.598 278 T N 3.548 118.171 114.554 0.115 0.000 2.832 278 T HA 0.285 4.635 4.350 -0.000 0.000 0.313 278 T C -0.046 174.800 174.700 0.243 0.000 1.035 278 T CA -0.209 62.000 62.100 0.182 0.000 0.950 278 T CB -0.075 68.946 68.868 0.255 0.000 0.984 278 T HN 0.784 nan 8.240 nan 0.000 0.486 279 c N 2.861 121.546 118.600 0.142 0.000 2.366 279 c HA 0.970 5.540 4.570 -0.000 0.000 0.345 279 c C 1.144 175.241 174.090 0.012 0.000 1.209 279 c CA -0.558 55.832 56.329 0.103 0.000 2.050 279 c CB 0.683 43.227 42.510 0.056 0.000 2.359 279 c HN 1.040 nan 8.230 nan 0.000 0.527 280 G N 0.400 109.202 108.800 0.002 0.000 2.690 280 G HA2 0.658 4.617 3.960 -0.000 0.000 0.291 280 G HA3 0.658 4.617 3.960 -0.000 0.000 0.291 280 G C -1.451 173.392 174.900 -0.096 0.000 1.403 280 G CA -0.466 44.637 45.100 0.005 0.000 0.864 280 G HN 0.454 nan 8.290 nan 0.000 0.480 281 F N 1.427 121.368 119.950 -0.015 0.000 2.471 281 F HA 0.431 4.958 4.527 -0.000 0.000 0.365 281 F C 1.506 176.979 175.800 -0.544 0.000 1.095 281 F CA 0.178 58.064 58.000 -0.190 0.000 1.174 281 F CB 1.776 40.720 39.000 -0.093 0.000 1.105 281 F HN 0.548 nan 8.300 nan 0.000 0.535 282 A N 2.499 124.981 122.820 -0.562 0.000 2.119 282 A HA 0.259 4.579 4.320 -0.000 0.000 0.216 282 A C 0.864 178.338 177.584 -0.183 0.000 1.152 282 A CA 1.131 52.777 52.037 -0.651 0.000 0.708 282 A CB -0.251 18.508 19.000 -0.402 0.000 0.805 282 A HN 0.732 nan 8.150 nan 0.000 0.460 283 S N -3.151 112.518 115.700 -0.051 0.000 2.654 283 S HA 0.175 4.645 4.470 -0.000 0.000 0.267 283 S C 0.056 174.654 174.600 -0.002 0.000 1.151 283 S CA -0.144 58.045 58.200 -0.019 0.000 0.873 283 S CB -0.206 62.978 63.200 -0.027 0.000 1.181 283 S HN 0.004 nan 8.310 nan 0.000 0.489 284 N N 0.914 119.586 118.700 -0.048 0.000 2.289 284 N HA -0.022 4.718 4.740 -0.000 0.000 0.184 284 N C 1.721 177.223 175.510 -0.012 0.000 1.016 284 N CA 1.795 54.806 53.050 -0.066 0.000 0.872 284 N CB -0.551 37.907 38.487 -0.049 0.000 0.973 284 N HN 0.810 nan 8.380 nan 0.000 0.433 285 K N -0.207 120.190 120.400 -0.005 0.000 2.323 285 K HA 0.145 4.465 4.320 -0.000 0.000 0.197 285 K C 0.732 177.314 176.600 -0.030 0.000 1.043 285 K CA 0.622 56.901 56.287 -0.013 0.000 0.997 285 K CB 0.035 32.522 32.500 -0.021 0.000 0.807 285 K HN 0.113 nan 8.250 nan 0.000 0.497 286 T N 0.725 115.271 114.554 -0.012 0.000 2.881 286 T HA 0.559 4.909 4.350 -0.000 0.000 0.291 286 T C -0.683 173.966 174.700 -0.086 0.000 0.990 286 T CA -0.398 61.658 62.100 -0.073 0.000 0.976 286 T CB 1.238 70.061 68.868 -0.076 0.000 0.970 286 T HN 0.273 nan 8.240 nan 0.000 0.438 287 I N 2.965 123.399 120.570 -0.228 0.000 2.396 287 I HA 0.349 4.519 4.170 -0.000 0.000 0.292 287 I C 0.425 176.415 176.117 -0.212 0.000 0.999 287 I CA -0.442 60.659 61.300 -0.331 0.000 1.310 287 I CB 1.127 38.803 38.000 -0.540 0.000 1.404 287 I HN 0.545 nan 8.210 nan 0.000 0.496 288 E N 4.942 125.109 120.200 -0.055 0.000 2.238 288 E HA 0.545 4.895 4.350 -0.000 0.000 0.267 288 E C -1.544 175.090 176.600 0.055 0.000 0.887 288 E CA -0.712 55.680 56.400 -0.014 0.000 0.769 288 E CB 2.261 32.122 29.700 0.268 0.000 1.187 288 E HN 0.503 nan 8.360 nan 0.000 0.416 289 c N 1.693 120.119 118.600 -0.289 0.000 2.626 289 c HA 0.786 5.356 4.570 -0.000 0.000 0.310 289 c C -0.184 173.617 174.090 -0.482 0.000 1.191 289 c CA -0.776 55.475 56.329 -0.130 0.000 1.517 289 c CB 0.997 43.532 42.510 0.041 0.000 2.102 289 c HN 0.794 nan 8.230 nan 0.000 0.479 290 A N 1.687 124.353 122.820 -0.256 0.000 2.256 290 A HA 0.743 5.063 4.320 -0.000 0.000 0.317 290 A C -0.162 177.423 177.584 0.001 0.000 1.318 290 A CA -0.198 51.729 52.037 -0.184 0.000 0.894 290 A CB -0.015 18.862 19.000 -0.205 0.000 1.165 290 A HN 1.001 nan 8.150 nan 0.000 0.525 291 c N 0.818 119.434 118.600 0.028 0.000 2.803 291 c HA 0.800 5.369 4.570 -0.000 0.000 0.389 291 c C 0.479 174.600 174.090 0.052 0.000 1.433 291 c CA -0.867 55.489 56.329 0.046 0.000 1.714 291 c CB 1.208 43.754 42.510 0.060 0.000 2.106 291 c HN 0.924 nan 8.230 nan 0.000 0.480 292 R N 1.078 121.613 120.500 0.058 0.000 2.387 292 R HA 0.409 4.749 4.340 -0.000 0.000 0.314 292 R C -1.585 174.781 176.300 0.110 0.000 0.958 292 R CA -0.061 56.071 56.100 0.054 0.000 0.846 292 R CB 0.778 31.097 30.300 0.032 0.000 1.147 292 R HN 0.827 nan 8.270 nan 0.000 0.447 293 D N 2.901 123.322 120.400 0.034 0.000 2.349 293 D HA 0.096 4.736 4.640 -0.000 0.000 0.232 293 D C -0.214 175.916 176.300 -0.282 0.000 1.071 293 D CA -0.299 53.645 54.000 -0.092 0.000 0.832 293 D CB 1.500 42.284 40.800 -0.027 0.000 1.086 293 D HN 0.589 nan 8.370 nan 0.000 0.504 294 N N 1.476 119.826 118.700 -0.582 0.000 2.280 294 N HA 0.064 4.804 4.740 -0.000 0.000 0.192 294 N C 0.532 175.760 175.510 -0.471 0.000 1.109 294 N CA 0.254 53.078 53.050 -0.377 0.000 0.855 294 N CB 0.563 38.966 38.487 -0.140 0.000 0.974 294 N HN 0.149 nan 8.380 nan 0.000 0.482 295 S N -1.437 113.830 115.700 -0.723 0.000 2.691 295 S HA 0.178 4.648 4.470 -0.000 0.000 0.241 295 S C 0.614 174.827 174.600 -0.645 0.000 1.077 295 S CA 0.075 57.793 58.200 -0.803 0.000 0.900 295 S CB 0.048 62.386 63.200 -1.435 0.000 0.805 295 S HN 0.286 nan 8.310 nan 0.000 0.529 296 Y N 1.218 121.412 120.300 -0.177 0.000 2.581 296 Y HA 0.453 5.003 4.550 -0.000 0.000 0.271 296 Y C 1.074 176.905 175.900 -0.115 0.000 1.100 296 Y CA 0.129 58.161 58.100 -0.113 0.000 1.281 296 Y CB 0.386 38.800 38.460 -0.078 0.000 1.237 296 Y HN 0.170 nan 8.280 nan 0.000 0.514 297 T N -1.108 113.448 114.554 0.003 0.000 2.894 297 T HA 0.648 4.998 4.350 -0.000 0.000 0.309 297 T C -0.066 174.575 174.700 -0.098 0.000 1.208 297 T CA -0.123 61.941 62.100 -0.060 0.000 1.016 297 T CB 1.502 70.339 68.868 -0.050 0.000 1.192 297 T HN 0.022 nan 8.240 nan 0.000 0.491 298 A N 2.556 125.286 122.820 -0.150 0.000 2.308 298 A HA 0.377 4.697 4.320 -0.000 0.000 0.217 298 A C 0.670 178.184 177.584 -0.116 0.000 1.216 298 A CA 0.065 52.024 52.037 -0.129 0.000 0.864 298 A CB -0.213 18.708 19.000 -0.131 0.000 0.902 298 A HN 0.668 nan 8.150 nan 0.000 0.499 299 K N 1.152 121.466 120.400 -0.144 0.000 2.270 299 K HA 0.300 4.620 4.320 -0.000 0.000 0.276 299 K C -0.199 176.401 176.600 -0.000 0.000 1.023 299 K CA -0.313 55.944 56.287 -0.050 0.000 0.955 299 K CB 0.793 33.259 32.500 -0.058 0.000 0.975 299 K HN 0.322 nan 8.250 nan 0.000 0.471 300 R N 3.070 123.589 120.500 0.030 0.000 2.438 300 R HA 0.119 4.459 4.340 -0.000 0.000 0.287 300 R C -2.322 174.048 176.300 0.116 0.000 1.077 300 R CA -1.871 54.266 56.100 0.061 0.000 1.034 300 R CB 0.063 30.401 30.300 0.063 0.000 0.993 300 R HN 0.335 nan 8.270 nan 0.000 0.459 301 P HA -0.081 nan 4.420 nan 0.000 0.264 301 P C -1.002 176.444 177.300 0.244 0.000 1.193 301 P CA 0.447 63.649 63.100 0.169 0.000 0.763 301 P CB 0.235 32.020 31.700 0.141 0.000 0.810 302 F N 4.915 124.991 119.950 0.209 0.000 2.382 302 F HA 0.299 4.826 4.527 -0.000 0.000 0.361 302 F C -0.529 175.515 175.800 0.407 0.000 1.109 302 F CA -0.802 57.347 58.000 0.248 0.000 1.031 302 F CB 0.782 39.934 39.000 0.253 0.000 1.234 302 F HN -0.029 nan 8.300 nan 0.000 0.445 303 V N 5.915 125.817 119.914 -0.019 0.000 2.530 303 V HA 0.269 4.389 4.120 -0.000 0.000 0.282 303 V C -0.260 175.802 176.094 -0.053 0.000 1.048 303 V CA -0.566 61.797 62.300 0.106 0.000 0.997 303 V CB 1.110 33.008 31.823 0.125 0.000 0.987 303 V HN 0.562 nan 8.190 nan 0.000 0.477 304 K N 5.125 125.599 120.400 0.124 0.000 2.394 304 K HA 0.594 4.914 4.320 -0.000 0.000 0.260 304 K C -1.141 175.415 176.600 -0.075 0.000 0.967 304 K CA -0.498 55.767 56.287 -0.037 0.000 0.855 304 K CB 2.157 34.581 32.500 -0.127 0.000 1.101 304 K HN 0.533 nan 8.250 nan 0.000 0.433 305 L N 3.417 124.508 121.223 -0.220 0.000 2.319 305 L HA 0.317 4.657 4.340 -0.000 0.000 0.281 305 L C -0.642 176.064 176.870 -0.273 0.000 1.005 305 L CA -0.728 53.915 54.840 -0.327 0.000 0.828 305 L CB 1.061 42.748 42.059 -0.620 0.000 1.227 305 L HN 0.604 nan 8.230 nan 0.000 0.415 306 N N 3.803 122.390 118.700 -0.188 0.000 2.401 306 N HA 0.026 4.766 4.740 -0.000 0.000 0.255 306 N C 0.787 176.174 175.510 -0.204 0.000 1.110 306 N CA -0.114 52.848 53.050 -0.148 0.000 0.949 306 N CB 1.722 40.167 38.487 -0.070 0.000 1.110 306 N HN 0.586 nan 8.380 nan 0.000 0.490 307 V N 1.266 121.035 119.914 -0.242 0.000 3.380 307 V HA 0.075 4.195 4.120 -0.000 0.000 0.268 307 V C 1.379 177.445 176.094 -0.046 0.000 1.168 307 V CA 1.046 63.180 62.300 -0.277 0.000 1.156 307 V CB -0.431 31.188 31.823 -0.341 0.000 0.785 307 V HN 0.526 nan 8.190 nan 0.000 0.487 308 E N 1.555 121.735 120.200 -0.034 0.000 2.140 308 E HA -0.044 4.306 4.350 -0.000 0.000 0.191 308 E C 2.168 178.773 176.600 0.008 0.000 0.973 308 E CA 1.410 57.811 56.400 0.002 0.000 0.829 308 E CB 0.069 29.768 29.700 -0.001 0.000 0.781 308 E HN 0.849 nan 8.360 nan 0.000 0.466 309 T N -2.341 112.210 114.554 -0.005 0.000 3.023 309 T HA 0.044 4.394 4.350 -0.000 0.000 0.253 309 T C -0.009 174.696 174.700 0.008 0.000 1.038 309 T CA -0.132 61.971 62.100 0.005 0.000 0.962 309 T CB 0.227 69.099 68.868 0.005 0.000 1.018 309 T HN -0.140 nan 8.240 nan 0.000 0.521 310 D N 2.331 122.729 120.400 -0.002 0.000 2.705 310 D HA -0.112 4.528 4.640 -0.000 0.000 0.240 310 D C -0.233 176.059 176.300 -0.013 0.000 1.137 310 D CA 1.485 55.491 54.000 0.011 0.000 0.677 310 D CB -1.782 39.057 40.800 0.065 0.000 1.049 310 D HN 0.811 nan 8.370 nan 0.000 0.427 311 T N -2.713 111.817 114.554 -0.041 0.000 2.886 311 T HA 0.798 5.148 4.350 -0.000 0.000 0.292 311 T C -0.325 174.349 174.700 -0.043 0.000 1.012 311 T CA -0.519 61.573 62.100 -0.014 0.000 0.982 311 T CB 2.667 71.543 68.868 0.013 0.000 1.018 311 T HN 0.347 nan 8.240 nan 0.000 0.451 312 A N 2.144 124.960 122.820 -0.006 0.000 2.371 312 A HA 0.826 5.146 4.320 -0.000 0.000 0.311 312 A C -0.555 177.088 177.584 0.098 0.000 1.068 312 A CA -0.783 51.249 52.037 -0.007 0.000 0.744 312 A CB 1.559 20.525 19.000 -0.056 0.000 1.239 312 A HN 0.934 nan 8.150 nan 0.000 0.435 313 E N 1.491 121.795 120.200 0.174 0.000 2.317 313 E HA 0.709 5.059 4.350 -0.000 0.000 0.270 313 E C -1.636 175.169 176.600 0.342 0.000 0.885 313 E CA -0.524 56.020 56.400 0.240 0.000 0.760 313 E CB 1.693 31.604 29.700 0.352 0.000 1.227 313 E HN 0.622 nan 8.360 nan 0.000 0.434 314 I N 3.525 124.179 120.570 0.140 0.000 2.533 314 I HA 0.531 4.701 4.170 -0.000 0.000 0.290 314 I C -0.536 175.485 176.117 -0.161 0.000 1.056 314 I CA -0.843 60.548 61.300 0.152 0.000 1.057 314 I CB 1.668 39.754 38.000 0.143 0.000 1.240 314 I HN 0.316 nan 8.210 nan 0.000 0.423 315 R N 5.595 125.981 120.500 -0.191 0.000 2.668 315 R HA 0.567 4.907 4.340 -0.000 0.000 0.272 315 R C -1.125 175.156 176.300 -0.033 0.000 1.019 315 R CA -1.082 54.761 56.100 -0.429 0.000 0.894 315 R CB 2.227 31.794 30.300 -1.222 0.000 1.228 315 R HN 0.500 nan 8.270 nan 0.000 0.460 316 L N 2.069 123.274 121.223 -0.029 0.000 2.499 316 L HA 0.131 4.470 4.340 -0.000 0.000 0.281 316 L C 0.835 177.788 176.870 0.138 0.000 1.234 316 L CA 0.474 55.354 54.840 0.065 0.000 0.839 316 L CB 0.123 42.183 42.059 0.001 0.000 1.104 316 L HN 0.378 nan 8.230 nan 0.000 0.500 317 M N 2.006 121.688 119.600 0.137 0.000 2.184 317 M HA 0.009 4.489 4.480 -0.000 0.000 0.351 317 M C 0.886 177.204 176.300 0.031 0.000 1.395 317 M CA -0.076 55.263 55.300 0.065 0.000 1.117 317 M CB 0.882 33.473 32.600 -0.015 0.000 1.708 317 M HN 0.766 nan 8.290 nan 0.000 0.468 318 c N 2.740 121.349 118.600 0.014 0.000 2.500 318 c HA -0.001 4.569 4.570 -0.000 0.000 0.273 318 c C 1.591 175.687 174.090 0.011 0.000 1.428 318 c CA 0.421 56.762 56.329 0.021 0.000 1.766 318 c CB -0.610 41.911 42.510 0.019 0.000 1.817 318 c HN 0.880 nan 8.230 nan 0.000 0.543 319 T N 0.889 115.411 114.554 -0.054 0.000 2.932 319 T HA 0.009 4.359 4.350 -0.000 0.000 0.312 319 T C 1.218 175.830 174.700 -0.146 0.000 1.071 319 T CA 0.661 62.687 62.100 -0.124 0.000 1.128 319 T CB 0.595 69.323 68.868 -0.234 0.000 0.984 319 T HN 0.771 nan 8.240 nan 0.000 0.549 320 E N 1.737 121.779 120.200 -0.265 0.000 2.347 320 E HA -0.015 4.335 4.350 -0.000 0.000 0.196 320 E C 0.495 176.508 176.600 -0.978 0.000 1.008 320 E CA 0.498 56.574 56.400 -0.540 0.000 0.852 320 E CB -0.133 29.381 29.700 -0.311 0.000 0.783 320 E HN 0.493 nan 8.360 nan 0.000 0.505 321 T N 2.540 116.725 114.554 -0.615 0.000 3.781 321 T HA 0.077 4.427 4.350 -0.000 0.000 0.286 321 T C -0.913 173.476 174.700 -0.519 0.000 1.277 321 T CA -0.408 61.342 62.100 -0.584 0.000 1.136 321 T CB -0.735 67.839 68.868 -0.490 0.000 1.202 321 T HN 0.087 nan 8.240 nan 0.000 0.884 322 Y N 1.409 121.580 120.300 -0.216 0.000 2.717 322 Y HA 0.084 4.634 4.550 -0.000 0.000 0.330 322 Y C 1.244 177.016 175.900 -0.213 0.000 1.217 322 Y CA -1.112 56.878 58.100 -0.184 0.000 1.506 322 Y CB 0.009 38.395 38.460 -0.122 0.000 1.268 322 Y HN 0.444 nan 8.280 nan 0.000 0.561 323 L N 1.126 122.320 121.223 -0.047 0.000 2.590 323 L HA 0.132 4.472 4.340 -0.000 0.000 0.227 323 L C 0.645 177.500 176.870 -0.025 0.000 1.099 323 L CA 0.079 54.859 54.840 -0.100 0.000 0.872 323 L CB 0.083 42.067 42.059 -0.125 0.000 1.088 323 L HN 0.565 nan 8.230 nan 0.000 0.479 324 D N -0.079 120.321 120.400 -0.001 0.000 2.411 324 D HA 0.270 4.910 4.640 -0.000 0.000 0.251 324 D C -0.416 175.880 176.300 -0.007 0.000 1.201 324 D CA 0.343 54.341 54.000 -0.003 0.000 0.996 324 D CB 1.284 42.074 40.800 -0.016 0.000 1.101 324 D HN -0.209 nan 8.370 nan 0.000 0.504 325 T N 1.797 116.341 114.554 -0.017 0.000 3.109 325 T HA 0.419 4.769 4.350 -0.000 0.000 0.311 325 T C -2.580 172.092 174.700 -0.047 0.000 1.011 325 T CA -0.979 61.103 62.100 -0.030 0.000 1.026 325 T CB 2.033 70.881 68.868 -0.035 0.000 1.047 325 T HN 0.177 nan 8.240 nan 0.000 0.448 326 P HA 0.530 nan 4.420 nan 0.000 0.274 326 P C -0.573 176.707 177.300 -0.033 0.000 1.256 326 P CA -0.671 62.403 63.100 -0.043 0.000 0.795 326 P CB 0.627 32.297 31.700 -0.049 0.000 1.038 327 R N -0.890 119.601 120.500 -0.014 0.000 2.734 327 R HA 0.667 5.007 4.340 -0.000 0.000 0.271 327 R C -3.003 173.312 176.300 0.025 0.000 1.021 327 R CA -1.958 54.146 56.100 0.007 0.000 0.893 327 R CB 0.444 30.784 30.300 0.066 0.000 1.244 327 R HN 0.161 nan 8.270 nan 0.000 0.464 328 P HA 0.204 nan 4.420 nan 0.000 0.312 328 P C -0.895 176.475 177.300 0.117 0.000 1.308 328 P CA -0.383 62.752 63.100 0.058 0.000 0.743 328 P CB 0.190 31.908 31.700 0.030 0.000 1.364 329 D N -0.107 120.348 120.400 0.092 0.000 2.382 329 D HA 0.079 4.719 4.640 -0.000 0.000 0.240 329 D C -0.091 176.271 176.300 0.103 0.000 1.146 329 D CA 0.404 54.446 54.000 0.070 0.000 0.897 329 D CB -0.251 40.570 40.800 0.035 0.000 1.197 329 D HN 0.203 nan 8.370 nan 0.000 0.432 330 D N 0.062 120.422 120.400 -0.068 0.000 2.455 330 D HA 0.291 4.931 4.640 -0.000 0.000 0.241 330 D C 1.569 177.750 176.300 -0.198 0.000 1.138 330 D CA 0.583 54.382 54.000 -0.336 0.000 0.877 330 D CB 0.836 41.445 40.800 -0.318 0.000 1.187 330 D HN 0.590 nan 8.370 nan 0.000 0.451 331 G N 1.700 110.334 108.800 -0.277 0.000 2.189 331 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.267 331 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.267 331 G C 1.086 176.052 174.900 0.111 0.000 0.975 331 G CA 1.025 46.111 45.100 -0.023 0.000 0.644 331 G HN 0.596 nan 8.290 nan 0.000 0.537 332 S N -0.740 115.075 115.700 0.191 0.000 2.528 332 S HA 0.376 4.846 4.470 -0.000 0.000 0.219 332 S C 1.073 175.729 174.600 0.095 0.000 0.985 332 S CA 0.165 58.436 58.200 0.120 0.000 0.914 332 S CB 0.081 63.339 63.200 0.097 0.000 0.776 332 S HN 0.522 nan 8.310 nan 0.000 0.526 333 I N 4.307 124.955 120.570 0.130 0.000 2.347 333 I HA 0.127 4.297 4.170 -0.000 0.000 0.294 333 I C 0.656 176.786 176.117 0.022 0.000 1.090 333 I CA -0.311 60.982 61.300 -0.012 0.000 1.314 333 I CB 0.346 38.217 38.000 -0.215 0.000 1.423 333 I HN 0.265 nan 8.210 nan 0.000 0.503 334 T N 2.734 117.289 114.554 0.002 0.000 2.904 334 T HA 0.709 5.058 4.350 -0.000 0.000 0.290 334 T C 0.458 175.153 174.700 -0.008 0.000 1.018 334 T CA 0.025 62.127 62.100 0.004 0.000 1.075 334 T CB 1.822 70.689 68.868 -0.002 0.000 0.986 334 T HN 1.023 nan 8.240 nan 0.000 0.523 335 G N 2.175 110.972 108.800 -0.005 0.000 2.483 335 G HA2 0.165 4.125 3.960 -0.000 0.000 0.521 335 G HA3 0.165 4.125 3.960 -0.000 0.000 0.521 335 G C -2.766 172.129 174.900 -0.009 0.000 1.278 335 G CA -0.529 44.564 45.100 -0.012 0.000 0.965 335 G HN 0.888 nan 8.290 nan 0.000 0.504 336 P HA 0.404 nan 4.420 nan 0.000 0.297 336 P C 1.330 178.621 177.300 -0.014 0.000 1.303 336 P CA 0.122 63.214 63.100 -0.013 0.000 0.753 336 P CB 0.184 31.873 31.700 -0.019 0.000 1.281 337 c N -0.449 118.144 118.600 -0.012 0.000 2.409 337 c HA -0.074 4.496 4.570 -0.000 0.000 0.284 337 c C 2.132 176.204 174.090 -0.031 0.000 1.354 337 c CA 0.882 57.206 56.329 -0.009 0.000 1.787 337 c CB -1.453 41.057 42.510 -0.000 0.000 1.900 337 c HN 0.622 nan 8.230 nan 0.000 0.520 338 E N 0.722 120.893 120.200 -0.048 0.000 2.478 338 E HA 0.047 4.397 4.350 -0.000 0.000 0.194 338 E C 0.514 177.076 176.600 -0.065 0.000 1.045 338 E CA 0.186 56.546 56.400 -0.066 0.000 0.868 338 E CB -0.307 29.345 29.700 -0.080 0.000 0.885 338 E HN 0.401 nan 8.360 nan 0.000 0.505 339 S N 2.373 118.039 115.700 -0.057 0.000 2.549 339 S HA 0.053 4.523 4.470 -0.000 0.000 0.286 339 S C 0.960 175.509 174.600 -0.085 0.000 1.314 339 S CA -0.465 57.696 58.200 -0.064 0.000 1.062 339 S CB 0.672 63.839 63.200 -0.055 0.000 0.865 339 S HN 0.179 nan 8.310 nan 0.000 0.498 340 N N 2.953 121.607 118.700 -0.078 0.000 2.022 340 N HA -0.059 4.681 4.740 -0.000 0.000 0.195 340 N C 1.746 177.173 175.510 -0.137 0.000 1.063 340 N CA 1.746 54.748 53.050 -0.079 0.000 0.851 340 N CB -0.602 37.867 38.487 -0.031 0.000 1.050 340 N HN 0.689 nan 8.380 nan 0.000 0.425 341 G N -0.488 108.230 108.800 -0.135 0.000 2.732 341 G HA2 0.073 4.033 3.960 -0.000 0.000 0.206 341 G HA3 0.073 4.033 3.960 -0.000 0.000 0.206 341 G C -0.116 174.740 174.900 -0.073 0.000 1.253 341 G CA -0.059 44.994 45.100 -0.079 0.000 0.796 341 G HN 0.136 nan 8.290 nan 0.000 0.616 342 D N 0.124 120.468 120.400 -0.093 0.000 2.229 342 D HA 0.424 5.064 4.640 -0.000 0.000 0.249 342 D C 0.113 176.361 176.300 -0.088 0.000 1.027 342 D CA -0.277 53.678 54.000 -0.074 0.000 0.923 342 D CB 1.598 42.365 40.800 -0.054 0.000 1.174 342 D HN 0.194 nan 8.370 nan 0.000 0.443 343 K N -0.067 120.293 120.400 -0.067 0.000 3.209 343 K HA -0.181 4.139 4.320 -0.000 0.000 0.289 343 K C 1.149 177.699 176.600 -0.083 0.000 1.191 343 K CA 0.629 56.876 56.287 -0.067 0.000 0.851 343 K CB -1.224 31.243 32.500 -0.055 0.000 1.242 343 K HN 0.611 nan 8.250 nan 0.000 0.480 344 G N 0.716 109.462 108.800 -0.091 0.000 2.572 344 G HA2 -0.099 3.861 3.960 -0.000 0.000 0.216 344 G HA3 -0.099 3.861 3.960 -0.000 0.000 0.216 344 G C 0.426 175.245 174.900 -0.135 0.000 1.133 344 G CA 0.551 45.589 45.100 -0.103 0.000 0.791 344 G HN 0.457 nan 8.290 nan 0.000 0.538 345 S N -0.225 115.392 115.700 -0.139 0.000 2.592 345 S HA 0.565 5.035 4.470 -0.000 0.000 0.271 345 S C 0.606 175.130 174.600 -0.126 0.000 1.326 345 S CA 0.287 58.386 58.200 -0.167 0.000 1.024 345 S CB 1.237 64.345 63.200 -0.152 0.000 0.921 345 S HN 1.729 nan 8.310 nan 0.000 0.527 346 G N 0.633 109.359 108.800 -0.123 0.000 2.829 346 G HA2 0.429 4.389 3.960 -0.000 0.000 0.628 346 G HA3 0.429 4.389 3.960 -0.000 0.000 0.628 346 G C -0.046 174.807 174.900 -0.079 0.000 1.412 346 G CA -0.280 44.769 45.100 -0.085 0.000 0.864 346 G HN 2.201 nan 8.290 nan 0.000 0.544 347 G N -1.477 107.297 108.800 -0.043 0.000 2.430 347 G HA2 0.721 4.681 3.960 -0.000 0.000 0.300 347 G HA3 0.721 4.681 3.960 -0.000 0.000 0.300 347 G C -1.501 173.411 174.900 0.019 0.000 1.330 347 G CA 0.120 45.206 45.100 -0.023 0.000 0.813 347 G HN 1.789 nan 8.290 nan 0.000 0.487 348 I N -0.219 120.365 120.570 0.024 0.000 2.785 348 I HA 0.385 4.555 4.170 -0.000 0.000 0.293 348 I C -0.480 175.589 176.117 -0.081 0.000 1.446 348 I CA -0.842 60.493 61.300 0.058 0.000 1.028 348 I CB 2.210 40.255 38.000 0.075 0.000 1.349 348 I HN 0.616 nan 8.210 nan 0.000 0.438 349 K N 3.855 124.018 120.400 -0.394 0.000 2.382 349 K HA 0.470 4.790 4.320 -0.000 0.000 0.275 349 K C -0.262 176.267 176.600 -0.119 0.000 1.009 349 K CA 0.141 56.157 56.287 -0.452 0.000 0.970 349 K CB 0.881 32.752 32.500 -1.047 0.000 0.934 349 K HN 0.749 nan 8.250 nan 0.000 0.479 350 G N 1.650 110.451 108.800 0.001 0.000 2.566 350 G HA2 0.487 4.447 3.960 -0.000 0.000 0.311 350 G HA3 0.487 4.447 3.960 -0.000 0.000 0.311 350 G C -0.400 174.611 174.900 0.185 0.000 1.322 350 G CA -0.825 44.338 45.100 0.105 0.000 0.969 350 G HN 0.763 nan 8.290 nan 0.000 0.490 351 G N -0.521 108.397 108.800 0.198 0.000 2.559 351 G HA2 0.472 4.432 3.960 -0.000 0.000 0.235 351 G HA3 0.472 4.432 3.960 -0.000 0.000 0.235 351 G C -0.920 174.176 174.900 0.326 0.000 1.266 351 G CA 0.168 45.398 45.100 0.217 0.000 0.847 351 G HN 1.177 nan 8.290 nan 0.000 0.583 352 F N 1.285 121.262 119.950 0.045 0.000 2.656 352 F HA 0.458 4.985 4.527 -0.000 0.000 0.317 352 F C -1.448 174.281 175.800 -0.118 0.000 1.016 352 F CA -1.073 56.868 58.000 -0.098 0.000 1.097 352 F CB 0.619 39.583 39.000 -0.059 0.000 1.360 352 F HN 0.677 nan 8.300 nan 0.000 0.593 353 V N 5.514 125.016 119.914 -0.687 0.000 3.120 353 V HA 0.564 4.684 4.120 -0.000 0.000 0.303 353 V C -1.530 174.178 176.094 -0.643 0.000 1.238 353 V CA -0.566 61.352 62.300 -0.636 0.000 1.008 353 V CB 2.564 34.293 31.823 -0.157 0.000 1.064 353 V HN 0.863 nan 8.190 nan 0.000 0.434 354 H N 2.866 121.772 119.070 -0.274 0.000 2.458 354 H HA 0.542 5.098 4.556 -0.000 0.000 0.330 354 H C -0.368 175.007 175.328 0.079 0.000 1.111 354 H CA -0.186 55.808 56.048 -0.089 0.000 1.245 354 H CB 1.499 31.210 29.762 -0.085 0.000 1.456 354 H HN 0.615 nan 8.280 nan 0.000 0.488 355 Q N 3.225 123.211 119.800 0.311 0.000 2.425 355 Q HA 0.273 4.613 4.340 -0.000 0.000 0.254 355 Q C -0.780 175.363 176.000 0.240 0.000 1.032 355 Q CA -0.824 55.159 55.803 0.300 0.000 0.798 355 Q CB 0.424 29.455 28.738 0.488 0.000 1.210 355 Q HN 0.593 nan 8.270 nan 0.000 0.491 356 R N 3.791 124.395 120.500 0.172 0.000 2.205 356 R HA 0.336 4.676 4.340 -0.000 0.000 0.342 356 R C -0.400 175.968 176.300 0.114 0.000 1.058 356 R CA 0.175 56.349 56.100 0.125 0.000 0.904 356 R CB 0.717 31.064 30.300 0.078 0.000 1.089 356 R HN 0.512 nan 8.270 nan 0.000 0.471 357 M N 0.800 120.473 119.600 0.121 0.000 2.706 357 M HA 0.339 4.819 4.480 -0.000 0.000 0.304 357 M C 1.346 177.685 176.300 0.064 0.000 1.217 357 M CA -0.380 54.978 55.300 0.098 0.000 0.922 357 M CB 1.581 34.253 32.600 0.120 0.000 1.637 357 M HN 0.658 nan 8.290 nan 0.000 0.492 358 A N 0.157 123.004 122.820 0.046 0.000 1.870 358 A HA -0.146 4.174 4.320 -0.000 0.000 0.219 358 A C 1.568 179.168 177.584 0.028 0.000 1.224 358 A CA 2.319 54.373 52.037 0.029 0.000 0.650 358 A CB -0.655 18.357 19.000 0.020 0.000 0.836 358 A HN 0.710 nan 8.150 nan 0.000 0.454 359 S N -1.023 114.696 115.700 0.032 0.000 2.661 359 S HA 0.381 4.851 4.470 -0.000 0.000 0.245 359 S C -0.233 174.394 174.600 0.044 0.000 1.117 359 S CA -0.373 57.845 58.200 0.030 0.000 1.091 359 S CB -0.002 63.209 63.200 0.018 0.000 0.887 359 S HN 0.543 nan 8.310 nan 0.000 0.491 360 K N 1.282 121.723 120.400 0.068 0.000 2.557 360 K HA 0.481 4.801 4.320 -0.000 0.000 0.261 360 K C -2.103 174.585 176.600 0.148 0.000 0.932 360 K CA -0.548 55.802 56.287 0.105 0.000 0.829 360 K CB 1.801 34.363 32.500 0.104 0.000 1.358 360 K HN 0.241 nan 8.250 nan 0.000 0.430 361 I N 2.380 123.049 120.570 0.164 0.000 2.418 361 I HA 0.480 4.650 4.170 -0.000 0.000 0.287 361 I C -0.243 175.969 176.117 0.158 0.000 1.008 361 I CA -0.323 61.078 61.300 0.169 0.000 1.104 361 I CB 1.613 39.689 38.000 0.127 0.000 1.264 361 I HN 0.704 nan 8.210 nan 0.000 0.438 362 G N 6.493 115.361 108.800 0.113 0.000 2.367 362 G HA2 0.546 4.506 3.960 -0.000 0.000 0.314 362 G HA3 0.546 4.506 3.960 -0.000 0.000 0.314 362 G C -0.793 173.980 174.900 -0.211 0.000 1.130 362 G CA -0.638 44.254 45.100 -0.347 0.000 0.864 362 G HN 0.619 nan 8.290 nan 0.000 0.486 363 R N 0.967 121.228 120.500 -0.400 0.000 2.409 363 R HA 0.274 4.614 4.340 -0.000 0.000 0.313 363 R C -1.380 174.612 176.300 -0.514 0.000 0.953 363 R CA -0.520 55.430 56.100 -0.251 0.000 0.849 363 R CB 1.686 31.998 30.300 0.020 0.000 1.171 363 R HN 0.563 nan 8.270 nan 0.000 0.458 364 W N 2.967 123.986 121.300 -0.469 0.000 2.496 364 W HA 0.431 5.091 4.660 -0.000 0.000 0.327 364 W C -0.391 175.887 176.519 -0.401 0.000 1.086 364 W CA -0.148 56.958 57.345 -0.397 0.000 1.222 364 W CB 0.928 30.085 29.460 -0.505 0.000 1.304 364 W HN 0.425 nan 8.180 nan 0.000 0.547 365 Y N 0.762 121.194 120.300 0.220 0.000 2.588 365 Y HA 0.567 5.116 4.550 -0.000 0.000 0.343 365 Y C 0.169 176.188 175.900 0.199 0.000 1.065 365 Y CA -1.308 56.921 58.100 0.216 0.000 1.038 365 Y CB 2.182 40.717 38.460 0.125 0.000 1.297 365 Y HN 0.313 nan 8.280 nan 0.000 0.467 366 S N 1.669 117.573 115.700 0.339 0.000 2.568 366 S HA 0.945 5.415 4.470 -0.000 0.000 0.293 366 S C -1.080 173.652 174.600 0.220 0.000 1.089 366 S CA -0.994 57.370 58.200 0.272 0.000 0.945 366 S CB 2.671 65.964 63.200 0.154 0.000 1.077 366 S HN 0.869 nan 8.310 nan 0.000 0.485 367 R N -0.376 120.259 120.500 0.225 0.000 2.680 367 R HA 0.578 4.917 4.340 -0.000 0.000 0.269 367 R C -0.696 175.685 176.300 0.136 0.000 1.026 367 R CA -0.667 55.508 56.100 0.124 0.000 0.889 367 R CB 0.622 30.921 30.300 -0.002 0.000 1.241 367 R HN 0.783 nan 8.270 nan 0.000 0.463 368 T N 0.265 114.870 114.554 0.085 0.000 2.939 368 T HA -0.014 4.336 4.350 -0.000 0.000 0.319 368 T C 1.112 175.859 174.700 0.078 0.000 1.082 368 T CA -0.288 61.854 62.100 0.070 0.000 1.133 368 T CB 0.379 69.265 68.868 0.030 0.000 1.019 368 T HN 0.606 nan 8.240 nan 0.000 0.548 369 M N 1.727 121.368 119.600 0.069 0.000 2.254 369 M HA 0.128 4.608 4.480 -0.000 0.000 0.265 369 M C 1.424 177.751 176.300 0.045 0.000 1.066 369 M CA 0.942 56.281 55.300 0.064 0.000 1.123 369 M CB -0.641 31.987 32.600 0.048 0.000 1.388 369 M HN 0.831 nan 8.290 nan 0.000 0.425 370 S N -0.433 115.285 115.700 0.029 0.000 2.554 370 S HA 0.211 4.681 4.470 -0.000 0.000 0.278 370 S C 0.994 175.597 174.600 0.006 0.000 1.242 370 S CA -0.525 57.683 58.200 0.014 0.000 1.051 370 S CB 0.920 64.122 63.200 0.004 0.000 0.986 370 S HN 0.300 nan 8.310 nan 0.000 0.502 371 K N 2.033 122.435 120.400 0.003 0.000 2.217 371 K HA -0.001 4.319 4.320 -0.000 0.000 0.202 371 K C 0.985 177.576 176.600 -0.015 0.000 1.051 371 K CA 1.342 57.629 56.287 -0.000 0.000 0.952 371 K CB 0.023 32.526 32.500 0.006 0.000 0.736 371 K HN 0.621 nan 8.250 nan 0.000 0.453 372 T N -0.301 114.238 114.554 -0.024 0.000 2.958 372 T HA 0.147 4.497 4.350 -0.000 0.000 0.256 372 T C 0.099 174.761 174.700 -0.063 0.000 0.983 372 T CA -0.008 62.068 62.100 -0.039 0.000 0.924 372 T CB 0.686 69.535 68.868 -0.032 0.000 1.136 372 T HN -0.036 nan 8.240 nan 0.000 0.506 373 K N 1.469 121.832 120.400 -0.062 0.000 2.328 373 K HA 0.485 4.805 4.320 -0.000 0.000 0.246 373 K C -0.431 176.097 176.600 -0.121 0.000 0.955 373 K CA -0.845 55.387 56.287 -0.093 0.000 0.817 373 K CB 2.027 34.496 32.500 -0.051 0.000 1.208 373 K HN -0.079 nan 8.250 nan 0.000 0.432 374 R N 1.968 122.326 120.500 -0.236 0.000 4.860 374 R HA 0.172 4.512 4.340 -0.000 0.000 0.191 374 R C -0.313 175.948 176.300 -0.065 0.000 1.936 374 R CA 0.127 56.041 56.100 -0.310 0.000 1.609 374 R CB -0.183 29.530 30.300 -0.978 0.000 1.392 374 R HN 0.207 nan 8.270 nan 0.000 0.844 375 M N 0.482 120.084 119.600 0.003 0.000 2.321 375 M HA 0.378 4.858 4.480 -0.000 0.000 0.315 375 M C 0.478 176.813 176.300 0.059 0.000 1.052 375 M CA -0.523 54.813 55.300 0.060 0.000 0.936 375 M CB 1.670 34.297 32.600 0.044 0.000 1.639 375 M HN 0.519 nan 8.290 nan 0.000 0.433 376 G N 2.743 111.587 108.800 0.074 0.000 2.819 376 G HA2 -0.021 3.939 3.960 -0.000 0.000 0.682 376 G HA3 -0.021 3.939 3.960 -0.000 0.000 0.682 376 G C -1.256 173.685 174.900 0.068 0.000 1.481 376 G CA -0.658 44.479 45.100 0.060 0.000 0.904 376 G HN 0.741 nan 8.290 nan 0.000 0.563 377 M N 0.932 120.561 119.600 0.048 0.000 2.277 377 M HA 0.660 5.140 4.480 -0.000 0.000 0.282 377 M C 0.135 176.438 176.300 0.005 0.000 1.074 377 M CA 0.473 55.802 55.300 0.049 0.000 0.954 377 M CB 1.775 34.401 32.600 0.045 0.000 1.672 377 M HN 1.714 nan 8.290 nan 0.000 0.471 378 G N 2.882 111.719 108.800 0.062 0.000 2.471 378 G HA2 0.697 4.657 3.960 -0.000 0.000 0.332 378 G HA3 0.697 4.657 3.960 -0.000 0.000 0.332 378 G C -2.102 172.764 174.900 -0.057 0.000 1.176 378 G CA -0.628 44.446 45.100 -0.044 0.000 0.949 378 G HN 0.739 nan 8.290 nan 0.000 0.488 379 L N 0.378 121.450 121.223 -0.251 0.000 2.322 379 L HA 0.742 5.082 4.340 -0.000 0.000 0.281 379 L C -1.436 175.259 176.870 -0.291 0.000 1.014 379 L CA -1.007 53.759 54.840 -0.124 0.000 0.815 379 L CB 1.126 43.114 42.059 -0.118 0.000 1.247 379 L HN 0.522 nan 8.230 nan 0.000 0.421 380 Y N 3.388 123.722 120.300 0.056 0.000 2.570 380 Y HA 0.812 5.362 4.550 -0.000 0.000 0.345 380 Y C -0.523 175.325 175.900 -0.088 0.000 1.014 380 Y CA -0.786 57.312 58.100 -0.003 0.000 1.063 380 Y CB 2.317 40.776 38.460 -0.003 0.000 1.272 380 Y HN 0.437 nan 8.280 nan 0.000 0.477 381 V N 1.763 121.608 119.914 -0.115 0.000 3.048 381 V HA 0.701 4.821 4.120 -0.000 0.000 0.303 381 V C -1.927 173.950 176.094 -0.362 0.000 1.214 381 V CA -0.748 61.225 62.300 -0.545 0.000 0.984 381 V CB 2.305 33.281 31.823 -1.411 0.000 1.054 381 V HN 0.783 nan 8.190 nan 0.000 0.430 382 K N 3.798 123.948 120.400 -0.416 0.000 2.525 382 K HA 0.616 4.935 4.320 -0.000 0.000 0.254 382 K C -2.247 174.142 176.600 -0.352 0.000 0.934 382 K CA -0.452 55.688 56.287 -0.244 0.000 0.802 382 K CB 1.818 34.268 32.500 -0.082 0.000 1.295 382 K HN 0.651 nan 8.250 nan 0.000 0.433 383 Y N 3.522 123.765 120.300 -0.095 0.000 2.328 383 Y HA 0.264 4.814 4.550 -0.000 0.000 0.337 383 Y C 0.201 176.086 175.900 -0.026 0.000 1.008 383 Y CA 0.132 58.198 58.100 -0.056 0.000 1.129 383 Y CB 1.004 39.432 38.460 -0.053 0.000 1.185 383 Y HN 0.786 nan 8.280 nan 0.000 0.476 384 D N 0.860 121.327 120.400 0.111 0.000 4.121 384 D HA -0.127 4.513 4.640 -0.000 0.000 0.291 384 D C 0.488 176.799 176.300 0.019 0.000 2.247 384 D CA 1.665 55.704 54.000 0.064 0.000 1.125 384 D CB -0.667 40.174 40.800 0.068 0.000 1.032 384 D HN 1.087 nan 8.370 nan 0.000 1.224 385 G N -0.137 108.664 108.800 0.003 0.000 2.796 385 G HA2 0.113 4.073 3.960 -0.000 0.000 0.571 385 G HA3 0.113 4.073 3.960 -0.000 0.000 0.571 385 G C -1.133 173.734 174.900 -0.056 0.000 1.370 385 G CA 0.407 45.494 45.100 -0.023 0.000 0.856 385 G HN 0.863 nan 8.290 nan 0.000 0.538 386 D N 0.283 120.641 120.400 -0.070 0.000 2.381 386 D HA 0.623 5.263 4.640 -0.000 0.000 0.235 386 D C -0.986 175.215 176.300 -0.166 0.000 1.068 386 D CA -2.282 51.646 54.000 -0.119 0.000 0.832 386 D CB 1.690 42.467 40.800 -0.039 0.000 1.101 386 D HN 0.022 nan 8.370 nan 0.000 0.515 387 P HA -0.035 nan 4.420 nan 0.000 0.222 387 P C 0.977 178.161 177.300 -0.193 0.000 1.147 387 P CA 0.512 63.351 63.100 -0.436 0.000 0.790 387 P CB 0.118 31.192 31.700 -1.045 0.000 0.780 388 W N 0.259 121.423 121.300 -0.227 0.000 2.595 388 W HA 0.033 4.693 4.660 -0.000 0.000 0.257 388 W C 1.777 178.250 176.519 -0.077 0.000 1.267 388 W CA 1.822 59.103 57.345 -0.107 0.000 1.300 388 W CB -1.455 27.986 29.460 -0.032 0.000 1.120 388 W HN 0.173 nan 8.180 nan 0.000 0.618 389 T N -5.132 109.500 114.554 0.131 0.000 2.980 389 T HA 0.083 4.433 4.350 -0.000 0.000 0.252 389 T C -0.035 174.674 174.700 0.015 0.000 0.962 389 T CA -0.170 61.971 62.100 0.069 0.000 0.932 389 T CB 0.007 68.917 68.868 0.070 0.000 1.188 389 T HN -0.359 nan 8.240 nan 0.000 0.500 390 D N 3.157 123.548 120.400 -0.016 0.000 2.346 390 D HA 0.324 4.964 4.640 -0.000 0.000 0.260 390 D C 1.183 177.453 176.300 -0.050 0.000 1.252 390 D CA 0.204 54.181 54.000 -0.039 0.000 0.895 390 D CB 1.446 42.207 40.800 -0.064 0.000 1.097 390 D HN 0.455 nan 8.370 nan 0.000 0.489 391 S N 0.995 116.672 115.700 -0.038 0.000 2.558 391 S HA -0.017 4.453 4.470 -0.000 0.000 0.217 391 S C 0.544 175.101 174.600 -0.071 0.000 0.975 391 S CA -0.485 57.688 58.200 -0.044 0.000 0.912 391 S CB 0.159 63.346 63.200 -0.021 0.000 0.776 391 S HN 0.293 nan 8.310 nan 0.000 0.526 392 D N 3.236 123.596 120.400 -0.066 0.000 2.525 392 D HA 0.326 4.966 4.640 -0.000 0.000 0.235 392 D C 0.478 176.715 176.300 -0.104 0.000 1.137 392 D CA 0.568 54.525 54.000 -0.070 0.000 0.868 392 D CB 0.632 41.399 40.800 -0.054 0.000 1.180 392 D HN 0.480 nan 8.370 nan 0.000 0.465 393 A N 2.633 125.392 122.820 -0.102 0.000 2.531 393 A HA 0.106 4.426 4.320 -0.000 0.000 0.236 393 A C 0.067 177.589 177.584 -0.104 0.000 1.062 393 A CA -0.316 51.646 52.037 -0.126 0.000 0.760 393 A CB 0.172 19.115 19.000 -0.095 0.000 0.995 393 A HN 0.437 nan 8.150 nan 0.000 0.501 394 L N 1.602 122.746 121.223 -0.133 0.000 2.426 394 L HA 0.394 4.734 4.340 -0.000 0.000 0.271 394 L C 1.024 177.926 176.870 0.054 0.000 1.169 394 L CA 0.572 55.367 54.840 -0.075 0.000 0.836 394 L CB 0.676 42.641 42.059 -0.158 0.000 1.112 394 L HN 0.784 nan 8.230 nan 0.000 0.465 395 A N 4.203 127.045 122.820 0.037 0.000 2.451 395 A HA 0.343 4.663 4.320 -0.000 0.000 0.266 395 A C -0.331 177.282 177.584 0.048 0.000 1.119 395 A CA -0.419 51.637 52.037 0.031 0.000 0.786 395 A CB -0.224 18.767 19.000 -0.016 0.000 1.061 395 A HN 0.614 nan 8.150 nan 0.000 0.503 396 L N 3.723 124.950 121.223 0.006 0.000 2.361 396 L HA 0.314 4.654 4.340 -0.000 0.000 0.278 396 L C 1.148 177.890 176.870 -0.214 0.000 1.113 396 L CA 1.051 55.722 54.840 -0.280 0.000 0.849 396 L CB 0.885 42.817 42.059 -0.211 0.000 1.155 396 L HN 0.665 nan 8.230 nan 0.000 0.452 397 S N 2.992 118.534 115.700 -0.263 0.000 2.502 397 S HA 0.557 5.027 4.470 -0.000 0.000 0.228 397 S C 0.514 175.091 174.600 -0.037 0.000 1.061 397 S CA 0.388 58.553 58.200 -0.058 0.000 0.935 397 S CB -0.054 63.205 63.200 0.098 0.000 0.809 397 S HN 1.056 nan 8.310 nan 0.000 0.510 398 G N -0.092 108.630 108.800 -0.129 0.000 2.489 398 G HA2 0.428 4.388 3.960 -0.000 0.000 0.291 398 G HA3 0.428 4.388 3.960 -0.000 0.000 0.291 398 G C -1.869 172.948 174.900 -0.139 0.000 1.487 398 G CA -0.546 44.504 45.100 -0.084 0.000 0.795 398 G HN 0.172 nan 8.290 nan 0.000 0.513 399 V N 2.248 122.116 119.914 -0.077 0.000 2.368 399 V HA 0.247 4.367 4.120 -0.000 0.000 0.266 399 V C 1.244 177.285 176.094 -0.087 0.000 1.045 399 V CA -0.113 62.143 62.300 -0.074 0.000 0.899 399 V CB 0.898 32.708 31.823 -0.021 0.000 1.006 399 V HN 0.791 nan 8.190 nan 0.000 0.470 400 M N 3.858 123.340 119.600 -0.197 0.000 2.248 400 M HA 0.120 4.600 4.480 -0.000 0.000 0.265 400 M C 0.090 176.347 176.300 -0.072 0.000 1.079 400 M CA 1.307 56.381 55.300 -0.377 0.000 1.150 400 M CB 0.339 32.528 32.600 -0.684 0.000 1.366 400 M HN 0.444 nan 8.290 nan 0.000 0.433 401 V N 0.842 120.736 119.914 -0.033 0.000 2.525 401 V HA 0.232 4.352 4.120 -0.000 0.000 0.299 401 V C -0.019 176.086 176.094 0.019 0.000 1.034 401 V CA -1.148 61.168 62.300 0.026 0.000 0.863 401 V CB 1.566 33.422 31.823 0.055 0.000 0.999 401 V HN 0.378 nan 8.190 nan 0.000 0.423 402 S N 4.683 120.392 115.700 0.015 0.000 2.579 402 S HA 0.196 4.666 4.470 -0.000 0.000 0.275 402 S C 1.184 175.799 174.600 0.025 0.000 1.345 402 S CA -0.143 58.065 58.200 0.014 0.000 1.031 402 S CB 0.766 63.969 63.200 0.005 0.000 0.892 402 S HN 0.768 nan 8.310 nan 0.000 0.529 403 M N 1.172 120.787 119.600 0.026 0.000 2.419 403 M HA -0.123 4.357 4.480 -0.000 0.000 0.260 403 M C 1.243 177.562 176.300 0.032 0.000 1.073 403 M CA 1.746 57.064 55.300 0.030 0.000 1.056 403 M CB -0.800 31.815 32.600 0.025 0.000 1.394 403 M HN 0.849 nan 8.290 nan 0.000 0.444 404 E N -0.042 120.173 120.200 0.027 0.000 2.442 404 E HA 0.073 4.423 4.350 -0.000 0.000 0.195 404 E C 0.051 176.672 176.600 0.035 0.000 1.030 404 E CA 0.345 56.761 56.400 0.026 0.000 0.869 404 E CB 0.170 29.880 29.700 0.016 0.000 0.857 404 E HN 0.469 nan 8.360 nan 0.000 0.505 405 E N 0.633 120.859 120.200 0.042 0.000 2.235 405 E HA 0.282 4.631 4.350 -0.000 0.000 0.265 405 E C -2.438 174.216 176.600 0.089 0.000 0.940 405 E CA -2.444 53.988 56.400 0.054 0.000 0.819 405 E CB 1.236 30.961 29.700 0.041 0.000 1.206 405 E HN -0.073 nan 8.360 nan 0.000 0.409 406 P HA 0.180 nan 4.420 nan 0.000 0.276 406 P C -0.457 176.988 177.300 0.241 0.000 1.230 406 P CA -0.330 62.899 63.100 0.215 0.000 0.776 406 P CB 0.715 32.508 31.700 0.156 0.000 0.888 407 G N 2.426 111.423 108.800 0.328 0.000 3.003 407 G HA2 0.388 4.348 3.960 -0.000 0.000 0.293 407 G HA3 0.388 4.348 3.960 -0.000 0.000 0.293 407 G C -0.861 174.252 174.900 0.356 0.000 1.553 407 G CA -0.403 44.867 45.100 0.285 0.000 1.078 407 G HN 0.335 nan 8.290 nan 0.000 0.550 408 W N 0.858 122.226 121.300 0.112 0.000 1.877 408 W HA 0.505 5.165 4.660 -0.000 0.000 0.645 408 W C 0.426 177.134 176.519 0.316 0.000 1.412 408 W CA -0.716 56.733 57.345 0.174 0.000 0.998 408 W CB -0.540 28.974 29.460 0.089 0.000 3.511 408 W HN 0.319 nan 8.180 nan 0.000 0.755 409 Y N 1.656 122.211 120.300 0.425 0.000 2.788 409 Y HA 0.197 4.747 4.550 -0.000 0.000 0.341 409 Y C 0.817 176.907 175.900 0.317 0.000 1.258 409 Y CA -0.391 57.914 58.100 0.342 0.000 1.503 409 Y CB -0.318 38.374 38.460 0.386 0.000 1.325 409 Y HN 0.052 nan 8.280 nan 0.000 0.614 410 S N 3.350 119.263 115.700 0.355 0.000 2.595 410 S HA 0.915 5.385 4.470 -0.000 0.000 0.281 410 S C -1.197 173.554 174.600 0.251 0.000 1.117 410 S CA -0.877 57.447 58.200 0.207 0.000 0.873 410 S CB 2.175 65.438 63.200 0.105 0.000 1.108 410 S HN 0.493 nan 8.310 nan 0.000 0.477 411 F N -1.502 118.615 119.950 0.279 0.000 2.645 411 F HA 0.926 5.453 4.527 -0.000 0.000 0.310 411 F C -0.078 175.910 175.800 0.313 0.000 1.102 411 F CA -0.971 57.193 58.000 0.273 0.000 0.952 411 F CB 0.913 40.095 39.000 0.303 0.000 1.326 411 F HN 0.888 nan 8.300 nan 0.000 0.456 412 G N 0.512 109.592 108.800 0.466 0.000 2.434 412 G HA2 0.735 4.695 3.960 -0.000 0.000 0.330 412 G HA3 0.735 4.695 3.960 -0.000 0.000 0.330 412 G C -1.747 173.508 174.900 0.592 0.000 1.155 412 G CA -0.884 44.422 45.100 0.343 0.000 0.917 412 G HN 1.110 nan 8.290 nan 0.000 0.493 413 F N -1.720 118.377 119.950 0.246 0.000 2.773 413 F HA 0.740 5.267 4.527 -0.000 0.000 0.314 413 F C -1.083 174.801 175.800 0.142 0.000 1.160 413 F CA -1.350 56.788 58.000 0.229 0.000 0.920 413 F CB 1.487 40.682 39.000 0.325 0.000 1.323 413 F HN 0.422 nan 8.300 nan 0.000 0.457 414 E N 2.290 122.644 120.200 0.256 0.000 2.241 414 E HA 0.507 4.857 4.350 -0.000 0.000 0.263 414 E C -1.119 175.598 176.600 0.194 0.000 0.882 414 E CA -0.724 55.732 56.400 0.092 0.000 0.769 414 E CB 2.922 32.685 29.700 0.105 0.000 1.185 414 E HN 0.517 nan 8.360 nan 0.000 0.415 415 I N 2.724 123.360 120.570 0.109 0.000 2.532 415 I HA 0.181 4.351 4.170 -0.000 0.000 0.292 415 I C 0.263 176.418 176.117 0.063 0.000 1.014 415 I CA -0.687 60.690 61.300 0.129 0.000 1.340 415 I CB 0.612 38.673 38.000 0.102 0.000 1.422 415 I HN 0.213 nan 8.210 nan 0.000 0.528 416 K N 4.323 124.759 120.400 0.060 0.000 2.281 416 K HA 0.338 4.657 4.320 -0.000 0.000 0.272 416 K C -0.764 175.847 176.600 0.019 0.000 1.048 416 K CA -0.738 55.569 56.287 0.034 0.000 0.898 416 K CB 1.446 33.963 32.500 0.028 0.000 1.128 416 K HN 0.434 nan 8.250 nan 0.000 0.460 417 D N 2.134 122.540 120.400 0.010 0.000 2.414 417 D HA 0.075 4.714 4.640 -0.000 0.000 0.259 417 D C 1.088 177.390 176.300 0.005 0.000 1.269 417 D CA -0.296 53.705 54.000 0.003 0.000 1.028 417 D CB 0.953 41.750 40.800 -0.005 0.000 1.093 417 D HN 0.272 nan 8.370 nan 0.000 0.545 418 K N -0.236 120.165 120.400 0.002 0.000 2.032 418 K HA -0.119 4.201 4.320 -0.000 0.000 0.209 418 K C 1.067 177.669 176.600 0.004 0.000 1.048 418 K CA 1.388 57.676 56.287 0.002 0.000 0.927 418 K CB 0.072 32.572 32.500 -0.000 0.000 0.712 418 K HN 0.257 nan 8.250 nan 0.000 0.441 419 K N -0.765 119.637 120.400 0.003 0.000 2.501 419 K HA 0.114 4.434 4.320 -0.000 0.000 0.204 419 K C -0.466 176.138 176.600 0.007 0.000 1.067 419 K CA -0.232 56.057 56.287 0.005 0.000 1.060 419 K CB 0.987 33.488 32.500 0.002 0.000 0.873 419 K HN 0.262 nan 8.250 nan 0.000 0.540 420 c N -1.358 117.247 118.600 0.008 0.000 3.173 420 c HA 0.540 5.109 4.570 -0.000 0.000 0.310 420 c C -1.484 172.613 174.090 0.011 0.000 1.306 420 c CA -1.348 54.988 56.329 0.011 0.000 1.426 420 c CB 1.515 44.031 42.510 0.010 0.000 1.800 420 c HN 0.042 nan 8.230 nan 0.000 0.470 421 D N 1.286 121.697 120.400 0.017 0.000 2.198 421 D HA 0.489 5.128 4.640 -0.000 0.000 0.245 421 D C -0.477 175.818 176.300 -0.008 0.000 1.079 421 D CA -0.043 53.968 54.000 0.018 0.000 0.854 421 D CB 2.046 42.871 40.800 0.041 0.000 1.148 421 D HN 0.502 nan 8.370 nan 0.000 0.456 422 V N 5.146 125.038 119.914 -0.037 0.000 2.333 422 V HA 0.243 4.362 4.120 -0.000 0.000 0.274 422 V C -2.094 173.890 176.094 -0.183 0.000 1.028 422 V CA -1.525 60.708 62.300 -0.111 0.000 0.851 422 V CB 1.233 32.981 31.823 -0.125 0.000 1.000 422 V HN 0.364 nan 8.190 nan 0.000 0.456 423 P HA 0.346 nan 4.420 nan 0.000 0.281 423 P C -0.739 176.259 177.300 -0.504 0.000 1.252 423 P CA -0.160 62.797 63.100 -0.238 0.000 0.778 423 P CB 0.938 32.587 31.700 -0.085 0.000 0.895 424 c N 3.918 122.175 118.600 -0.572 0.000 2.889 424 c HA 0.619 5.189 4.570 -0.000 0.000 0.307 424 c C -0.285 173.562 174.090 -0.406 0.000 1.251 424 c CA -0.562 55.321 56.329 -0.744 0.000 1.593 424 c CB 1.794 43.526 42.510 -1.296 0.000 2.104 424 c HN 0.448 nan 8.230 nan 0.000 0.476 425 I N 2.137 122.659 120.570 -0.079 0.000 2.447 425 I HA 0.457 4.627 4.170 -0.000 0.000 0.287 425 I C 0.484 176.607 176.117 0.010 0.000 1.023 425 I CA 0.400 61.724 61.300 0.041 0.000 1.083 425 I CB 1.178 39.270 38.000 0.154 0.000 1.245 425 I HN 0.914 nan 8.210 nan 0.000 0.434 426 G N 6.662 115.289 108.800 -0.288 0.000 2.412 426 G HA2 0.768 4.728 3.960 -0.000 0.000 0.318 426 G HA3 0.768 4.728 3.960 -0.000 0.000 0.318 426 G C -0.754 173.750 174.900 -0.661 0.000 1.146 426 G CA -0.411 44.382 45.100 -0.512 0.000 0.882 426 G HN 0.480 nan 8.290 nan 0.000 0.501 427 I N 0.432 120.922 120.570 -0.133 0.000 2.447 427 I HA 0.229 4.399 4.170 -0.000 0.000 0.287 427 I C 0.072 176.318 176.117 0.215 0.000 1.023 427 I CA -0.600 60.732 61.300 0.053 0.000 1.083 427 I CB 2.371 40.437 38.000 0.111 0.000 1.245 427 I HN 0.517 nan 8.210 nan 0.000 0.434 428 E N 7.621 128.024 120.200 0.337 0.000 2.217 428 E HA 0.245 4.595 4.350 -0.000 0.000 0.279 428 E C -0.920 175.803 176.600 0.205 0.000 1.068 428 E CA -0.215 56.381 56.400 0.327 0.000 0.882 428 E CB 0.645 30.598 29.700 0.420 0.000 1.039 428 E HN 0.541 nan 8.360 nan 0.000 0.418 429 M N 5.361 124.997 119.600 0.060 0.000 2.268 429 M HA 0.215 4.695 4.480 -0.000 0.000 0.340 429 M C -0.844 175.229 176.300 -0.377 0.000 1.099 429 M CA -0.709 54.560 55.300 -0.051 0.000 1.053 429 M CB 1.371 33.958 32.600 -0.021 0.000 1.284 429 M HN 0.214 nan 8.290 nan 0.000 0.410 430 V N 2.508 122.065 119.914 -0.595 0.000 2.811 430 V HA 0.054 4.174 4.120 -0.000 0.000 0.302 430 V C 0.483 176.039 176.094 -0.896 0.000 1.063 430 V CA -0.229 61.480 62.300 -0.986 0.000 1.088 430 V CB 0.482 31.239 31.823 -1.777 0.000 0.982 430 V HN 0.574 nan 8.190 nan 0.000 0.485 431 H N 2.811 121.562 119.070 -0.532 0.000 2.741 431 H HA 0.323 4.879 4.556 -0.000 0.000 0.282 431 H C -0.760 174.179 175.328 -0.648 0.000 1.122 431 H CA -0.595 55.169 56.048 -0.472 0.000 1.293 431 H CB 0.817 30.335 29.762 -0.407 0.000 1.415 431 H HN 0.582 nan 8.280 nan 0.000 0.472 432 D N 2.153 122.337 120.400 -0.360 0.000 2.349 432 D HA 0.243 4.883 4.640 -0.000 0.000 0.232 432 D C 0.794 177.018 176.300 -0.126 0.000 1.071 432 D CA -0.590 53.312 54.000 -0.163 0.000 0.832 432 D CB 1.032 41.888 40.800 0.092 0.000 1.086 432 D HN 0.719 nan 8.370 nan 0.000 0.504 433 G N 2.229 110.919 108.800 -0.183 0.000 3.993 433 G HA2 0.536 4.495 3.960 -0.000 0.000 0.294 433 G HA3 0.536 4.495 3.960 -0.000 0.000 0.294 433 G C 0.658 175.494 174.900 -0.106 0.000 1.043 433 G CA 0.047 45.040 45.100 -0.179 0.000 0.839 433 G HN 0.853 nan 8.290 nan 0.000 0.516 434 G N 1.043 109.816 108.800 -0.045 0.000 2.829 434 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.628 434 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.628 434 G C 0.808 175.662 174.900 -0.076 0.000 1.412 434 G CA 0.030 45.103 45.100 -0.045 0.000 0.864 434 G HN 0.845 nan 8.290 nan 0.000 0.544 435 K N -0.470 119.887 120.400 -0.071 0.000 2.442 435 K HA 0.081 4.401 4.320 -0.000 0.000 0.198 435 K C 1.179 177.763 176.600 -0.027 0.000 1.042 435 K CA 1.758 58.005 56.287 -0.067 0.000 0.958 435 K CB 0.186 32.651 32.500 -0.058 0.000 0.766 435 K HN 0.367 nan 8.250 nan 0.000 0.474 436 E N 1.067 121.253 120.200 -0.024 0.000 2.463 436 E HA 0.044 4.393 4.350 -0.000 0.000 0.191 436 E C -0.000 176.611 176.600 0.020 0.000 1.083 436 E CA 0.302 56.705 56.400 0.005 0.000 0.872 436 E CB 0.551 30.251 29.700 -0.000 0.000 0.966 436 E HN 0.332 nan 8.360 nan 0.000 0.491 437 T N -0.736 113.803 114.554 -0.025 0.000 2.671 437 T HA 0.315 4.665 4.350 -0.000 0.000 0.300 437 T C -1.259 173.351 174.700 -0.151 0.000 1.238 437 T CA -0.969 61.089 62.100 -0.070 0.000 1.020 437 T CB 0.554 69.285 68.868 -0.228 0.000 1.503 437 T HN 0.204 nan 8.240 nan 0.000 0.497 438 W N 1.813 122.838 121.300 -0.458 0.000 2.126 438 W HA 0.455 5.115 4.660 -0.000 0.000 0.346 438 W C -0.453 175.934 176.519 -0.219 0.000 1.279 438 W CA -0.380 56.661 57.345 -0.507 0.000 1.259 438 W CB -0.243 28.606 29.460 -1.019 0.000 1.133 438 W HN 0.631 nan 8.180 nan 0.000 0.592 439 H N 1.553 120.625 119.070 0.003 0.000 3.092 439 H HA 0.324 4.880 4.556 -0.000 0.000 0.308 439 H C -1.288 174.073 175.328 0.054 0.000 1.047 439 H CA 0.053 56.039 56.048 -0.102 0.000 1.466 439 H CB 1.627 31.303 29.762 -0.144 0.000 1.597 439 H HN 0.497 nan 8.280 nan 0.000 0.512 440 S N 2.696 118.336 115.700 -0.100 0.000 2.840 440 S HA 0.899 5.368 4.470 -0.000 0.000 0.307 440 S C -1.434 173.135 174.600 -0.052 0.000 1.180 440 S CA -0.045 58.171 58.200 0.027 0.000 0.846 440 S CB 1.811 65.122 63.200 0.184 0.000 1.233 440 S HN 0.765 nan 8.310 nan 0.000 0.548 441 A N 0.280 123.162 122.820 0.103 0.000 2.498 441 A HA 0.906 5.226 4.320 -0.000 0.000 0.298 441 A C -0.324 177.351 177.584 0.152 0.000 1.075 441 A CA -0.184 51.801 52.037 -0.087 0.000 0.714 441 A CB 1.139 20.079 19.000 -0.100 0.000 1.299 441 A HN 1.253 nan 8.150 nan 0.000 0.407 442 A N 0.178 123.012 122.820 0.023 0.000 2.274 442 A HA 0.883 5.203 4.320 -0.000 0.000 0.297 442 A C 0.064 177.749 177.584 0.169 0.000 1.191 442 A CA -0.343 51.800 52.037 0.178 0.000 0.889 442 A CB 0.626 19.723 19.000 0.162 0.000 1.294 442 A HN 1.006 nan 8.150 nan 0.000 0.506 443 T N 0.616 115.287 114.554 0.194 0.000 3.050 443 T HA 0.569 4.919 4.350 -0.000 0.000 0.310 443 T C -0.502 174.286 174.700 0.146 0.000 0.978 443 T CA 0.180 62.407 62.100 0.213 0.000 1.013 443 T CB 1.091 70.104 68.868 0.243 0.000 1.000 443 T HN 1.119 nan 8.240 nan 0.000 0.447 444 A N 3.758 126.672 122.820 0.157 0.000 2.301 444 A HA 0.803 5.123 4.320 -0.000 0.000 0.298 444 A C -0.386 177.306 177.584 0.180 0.000 1.185 444 A CA -0.439 51.693 52.037 0.159 0.000 0.830 444 A CB -0.028 19.108 19.000 0.227 0.000 1.112 444 A HN 0.777 nan 8.150 nan 0.000 0.508 445 I N 2.353 122.993 120.570 0.116 0.000 2.389 445 I HA 0.314 4.484 4.170 -0.000 0.000 0.288 445 I C -1.053 175.066 176.117 0.002 0.000 0.999 445 I CA 0.050 61.438 61.300 0.147 0.000 1.129 445 I CB 1.189 39.293 38.000 0.173 0.000 1.288 445 I HN 0.603 nan 8.210 nan 0.000 0.444 446 Y N 4.560 124.874 120.300 0.023 0.000 2.341 446 Y HA 0.587 5.137 4.550 -0.000 0.000 0.337 446 Y C 0.011 175.742 175.900 -0.281 0.000 1.014 446 Y CA -0.460 57.626 58.100 -0.023 0.000 1.111 446 Y CB 1.579 40.119 38.460 0.133 0.000 1.194 446 Y HN 0.478 nan 8.280 nan 0.000 0.462 447 c N 3.380 121.752 118.600 -0.380 0.000 2.614 447 c HA 0.409 4.979 4.570 -0.000 0.000 0.320 447 c C -0.220 173.202 174.090 -1.114 0.000 1.200 447 c CA -1.232 54.598 56.329 -0.832 0.000 1.700 447 c CB 1.469 43.680 42.510 -0.498 0.000 2.275 447 c HN 0.744 nan 8.230 nan 0.000 0.492 448 L N 4.190 124.507 121.223 -1.510 0.000 2.654 448 L HA 0.311 4.651 4.340 -0.000 0.000 0.271 448 L C 0.010 176.645 176.870 -0.391 0.000 1.169 448 L CA 1.311 55.649 54.840 -0.837 0.000 0.947 448 L CB -0.290 41.432 42.059 -0.562 0.000 1.232 448 L HN 0.771 nan 8.230 nan 0.000 0.486 449 M N 4.709 124.173 119.600 -0.226 0.000 2.234 449 M HA 0.683 5.163 4.480 -0.000 0.000 0.267 449 M C 0.119 176.393 176.300 -0.043 0.000 1.022 449 M CA -0.125 55.103 55.300 -0.120 0.000 0.993 449 M CB 1.279 33.805 32.600 -0.124 0.000 1.836 449 M HN 0.729 nan 8.290 nan 0.000 0.479 450 G N 2.184 110.973 108.800 -0.018 0.000 2.645 450 G HA2 -0.166 3.793 3.960 -0.000 0.000 0.239 450 G HA3 -0.166 3.793 3.960 -0.000 0.000 0.239 450 G C -0.776 174.149 174.900 0.041 0.000 1.331 450 G CA 0.003 45.109 45.100 0.009 0.000 0.890 450 G HN 1.114 nan 8.290 nan 0.000 0.572 451 S N -1.104 114.621 115.700 0.043 0.000 2.767 451 S HA 0.896 5.366 4.470 -0.000 0.000 0.300 451 S C 0.965 175.605 174.600 0.066 0.000 1.123 451 S CA 1.336 59.573 58.200 0.062 0.000 0.992 451 S CB 1.003 64.230 63.200 0.045 0.000 1.138 451 S HN 2.858 nan 8.310 nan 0.000 0.550 452 G N -0.229 108.617 108.800 0.076 0.000 2.466 452 G HA2 0.254 4.214 3.960 -0.000 0.000 0.218 452 G HA3 0.254 4.214 3.960 -0.000 0.000 0.218 452 G C -0.409 174.548 174.900 0.094 0.000 1.237 452 G CA 0.237 45.379 45.100 0.069 0.000 0.954 452 G HN 1.381 nan 8.290 nan 0.000 0.580 453 Q N -1.117 118.733 119.800 0.083 0.000 2.342 453 Q HA 0.836 5.176 4.340 -0.000 0.000 0.267 453 Q C 0.279 176.347 176.000 0.113 0.000 1.038 453 Q CA -0.191 55.672 55.803 0.099 0.000 0.832 453 Q CB 1.692 30.474 28.738 0.074 0.000 1.323 453 Q HN 1.982 nan 8.270 nan 0.000 0.448 454 L N 2.159 123.467 121.223 0.142 0.000 2.640 454 L HA -0.052 4.288 4.340 -0.000 0.000 0.280 454 L C 0.206 177.174 176.870 0.163 0.000 1.229 454 L CA 0.129 55.072 54.840 0.171 0.000 0.919 454 L CB 0.483 42.643 42.059 0.169 0.000 1.168 454 L HN 0.844 nan 8.230 nan 0.000 0.496 455 L N 5.326 126.664 121.223 0.191 0.000 2.388 455 L HA 0.248 4.588 4.340 -0.000 0.000 0.209 455 L C -0.178 176.885 176.870 0.322 0.000 1.061 455 L CA 0.793 55.734 54.840 0.167 0.000 0.834 455 L CB -0.377 41.715 42.059 0.055 0.000 1.029 455 L HN 0.590 nan 8.230 nan 0.000 0.473 456 W N 0.974 122.357 121.300 0.139 0.000 3.032 456 W HA 0.335 4.995 4.660 -0.000 0.000 0.335 456 W C -0.461 176.193 176.519 0.225 0.000 1.154 456 W CA -1.737 55.687 57.345 0.133 0.000 1.204 456 W CB 1.177 30.685 29.460 0.081 0.000 1.416 456 W HN 0.052 nan 8.180 nan 0.000 0.521 457 D N 0.895 121.399 120.400 0.174 0.000 2.388 457 D HA 0.474 5.114 4.640 -0.000 0.000 0.254 457 D C -0.600 175.706 176.300 0.010 0.000 1.111 457 D CA -0.169 53.902 54.000 0.118 0.000 0.993 457 D CB 1.427 42.232 40.800 0.008 0.000 1.118 457 D HN 0.076 nan 8.370 nan 0.000 0.502 458 T N -0.394 114.220 114.554 0.100 0.000 2.885 458 T HA 0.530 4.880 4.350 -0.000 0.000 0.285 458 T C -0.157 174.539 174.700 -0.007 0.000 1.019 458 T CA -0.742 61.382 62.100 0.039 0.000 1.010 458 T CB 1.502 70.470 68.868 0.166 0.000 1.022 458 T HN 0.489 nan 8.240 nan 0.000 0.466 459 V N -0.041 119.846 119.914 -0.045 0.000 2.914 459 V HA 0.683 4.802 4.120 -0.000 0.000 0.314 459 V C 1.132 177.232 176.094 0.009 0.000 1.084 459 V CA -0.570 61.715 62.300 -0.025 0.000 0.963 459 V CB 1.332 33.115 31.823 -0.067 0.000 1.025 459 V HN 0.947 nan 8.190 nan 0.000 0.432 460 T N -1.169 113.414 114.554 0.048 0.000 3.023 460 T HA 0.188 4.538 4.350 -0.000 0.000 0.266 460 T C 1.746 176.480 174.700 0.057 0.000 1.093 460 T CA 1.478 63.639 62.100 0.102 0.000 1.129 460 T CB -0.435 68.582 68.868 0.249 0.000 0.899 460 T HN 2.559 nan 8.240 nan 0.000 0.491 461 G N 0.758 109.570 108.800 0.020 0.000 2.205 461 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.269 461 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.269 461 G C 0.166 175.061 174.900 -0.008 0.000 0.977 461 G CA 0.364 45.458 45.100 -0.011 0.000 0.652 461 G HN 0.771 nan 8.290 nan 0.000 0.539 462 V N 1.242 121.175 119.914 0.030 0.000 2.461 462 V HA 0.474 4.594 4.120 -0.000 0.000 0.275 462 V C 0.124 176.229 176.094 0.019 0.000 1.047 462 V CA -0.350 61.950 62.300 0.000 0.000 0.955 462 V CB 1.762 33.538 31.823 -0.079 0.000 0.988 462 V HN 0.359 nan 8.190 nan 0.000 0.471 463 D N 4.596 125.004 120.400 0.012 0.000 2.280 463 D HA 0.313 4.953 4.640 -0.000 0.000 0.236 463 D C 0.719 177.048 176.300 0.049 0.000 1.082 463 D CA -0.400 53.611 54.000 0.019 0.000 0.834 463 D CB 1.543 42.352 40.800 0.015 0.000 1.100 463 D HN 0.466 nan 8.370 nan 0.000 0.486 464 M N 2.670 122.275 119.600 0.007 0.000 2.630 464 M HA 0.018 4.498 4.480 -0.000 0.000 0.254 464 M C 1.566 177.899 176.300 0.055 0.000 1.092 464 M CA 0.295 55.592 55.300 -0.006 0.000 1.087 464 M CB 0.186 32.595 32.600 -0.319 0.000 1.453 464 M HN 0.490 nan 8.290 nan 0.000 0.509 465 A N 0.410 123.257 122.820 0.045 0.000 2.123 465 A HA 0.188 4.508 4.320 -0.000 0.000 0.214 465 A C 1.209 178.849 177.584 0.094 0.000 1.152 465 A CA 0.307 52.377 52.037 0.054 0.000 0.728 465 A CB -0.087 18.929 19.000 0.027 0.000 0.814 465 A HN 0.341 nan 8.150 nan 0.000 0.464 466 L N 0.000 121.286 121.223 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 54.893 54.840 0.088 0.000 0.813 466 L CB 0.000 42.093 42.059 0.057 0.000 0.961 466 L HN 0.000 nan 8.230 nan 0.000 0.502