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 3k38_1_L 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 0.000 177.187 177.300 -0.189 0.000 1.155 78 P CA 0.000 63.037 63.100 -0.104 0.000 0.800 78 P CB 0.000 31.649 31.700 -0.085 0.000 0.726 79 E N -0.279 119.819 120.200 -0.170 0.000 2.393 79 E HA 0.590 4.941 4.350 0.000 0.000 0.265 79 E C -1.108 175.388 176.600 -0.174 0.000 0.941 79 E CA -0.549 55.700 56.400 -0.252 0.000 0.801 79 E CB 0.872 30.515 29.700 -0.095 0.000 1.313 79 E HN 0.424 nan 8.360 nan 0.000 0.435 80 W N 1.075 122.353 121.300 -0.037 0.000 2.193 80 W HA 0.181 4.841 4.660 -0.000 0.000 0.338 80 W C 0.460 176.840 176.519 -0.232 0.000 1.310 80 W CA -0.373 56.873 57.345 -0.166 0.000 1.243 80 W CB 0.491 29.793 29.460 -0.262 0.000 1.165 80 W HN 0.323 nan 8.180 nan 0.000 0.566 81 T N 0.032 114.575 114.554 -0.017 0.000 2.928 81 T HA 0.580 4.930 4.350 0.000 0.000 0.284 81 T C -1.137 173.324 174.700 -0.397 0.000 1.008 81 T CA -0.664 61.382 62.100 -0.091 0.000 1.057 81 T CB 1.120 69.986 68.868 -0.003 0.000 1.018 81 T HN 0.303 nan 8.240 nan 0.000 0.493 82 Y N 0.235 120.493 120.300 -0.070 0.000 2.553 82 Y HA 0.510 5.060 4.550 0.000 0.000 0.347 82 Y C -2.349 173.400 175.900 -0.251 0.000 1.019 82 Y CA -2.676 55.301 58.100 -0.204 0.000 1.032 82 Y CB 1.814 40.190 38.460 -0.140 0.000 1.284 82 Y HN 0.530 nan 8.280 nan 0.000 0.466 83 P HA 0.201 nan 4.420 nan 0.000 0.268 83 P C -0.924 176.332 177.300 -0.072 0.000 1.204 83 P CA -0.016 62.953 63.100 -0.218 0.000 0.768 83 P CB 1.118 32.585 31.700 -0.389 0.000 0.842 84 R N 1.378 121.865 120.500 -0.023 0.000 2.923 84 R HA 0.544 4.884 4.340 0.000 0.000 0.252 84 R C -0.208 176.095 176.300 0.006 0.000 1.130 84 R CA -1.301 54.794 56.100 -0.007 0.000 1.043 84 R CB 0.098 30.400 30.300 0.004 0.000 1.205 84 R HN 0.241 nan 8.270 nan 0.000 0.495 85 L N 1.093 122.321 121.223 0.008 0.000 2.559 85 L HA -0.018 4.322 4.340 0.000 0.000 0.282 85 L C 0.011 176.897 176.870 0.028 0.000 1.232 85 L CA 1.017 55.871 54.840 0.023 0.000 0.885 85 L CB 0.298 42.368 42.059 0.019 0.000 1.131 85 L HN 0.582 nan 8.230 nan 0.000 0.498 86 S N 1.410 117.138 115.700 0.046 0.000 2.579 86 S HA 0.141 4.611 4.470 0.000 0.000 0.275 86 S C 0.069 174.683 174.600 0.023 0.000 1.345 86 S CA -0.971 57.252 58.200 0.039 0.000 1.031 86 S CB 0.356 63.598 63.200 0.070 0.000 0.892 86 S HN 0.693 nan 8.310 nan 0.000 0.529 87 c N 3.579 122.177 118.600 -0.003 0.000 2.703 87 c HA 0.214 4.784 4.570 0.000 0.000 0.411 87 c C -1.775 172.316 174.090 0.000 0.000 1.290 87 c CA -1.088 55.234 56.329 -0.012 0.000 2.054 87 c CB -1.159 41.328 42.510 -0.038 0.000 2.732 87 c HN 0.609 nan 8.230 nan 0.000 0.650 88 P HA 0.422 nan 4.420 nan 0.000 0.266 88 P C 0.052 177.359 177.300 0.012 0.000 1.195 88 P CA 1.025 64.136 63.100 0.018 0.000 0.768 88 P CB 0.270 31.976 31.700 0.009 0.000 0.838 89 G N 0.050 108.879 108.800 0.047 0.000 2.361 89 G HA2 0.374 4.334 3.960 0.000 0.000 0.299 89 G HA3 0.374 4.334 3.960 0.000 0.000 0.299 89 G C -0.297 174.690 174.900 0.145 0.000 1.544 89 G CA -0.096 45.035 45.100 0.052 0.000 0.860 89 G HN 0.441 nan 8.290 nan 0.000 0.610 90 S N -1.586 114.219 115.700 0.175 0.000 2.787 90 S HA 0.583 5.053 4.470 0.000 0.000 0.255 90 S C 0.374 175.223 174.600 0.415 0.000 1.051 90 S CA 0.764 59.147 58.200 0.304 0.000 1.124 90 S CB 1.021 64.335 63.200 0.191 0.000 1.104 90 S HN 1.395 nan 8.310 nan 0.000 0.623 91 T N 1.042 115.769 114.554 0.287 0.000 2.923 91 T HA 0.645 4.995 4.350 0.000 0.000 0.311 91 T C -1.873 172.932 174.700 0.176 0.000 1.183 91 T CA -0.425 61.857 62.100 0.302 0.000 1.020 91 T CB 0.775 69.782 68.868 0.231 0.000 1.165 91 T HN 0.096 nan 8.240 nan 0.000 0.482 92 F N 3.042 122.889 119.950 -0.172 0.000 2.371 92 F HA 0.620 5.147 4.527 0.000 0.000 0.329 92 F C 0.868 176.692 175.800 0.040 0.000 1.107 92 F CA -0.431 57.468 58.000 -0.169 0.000 1.137 92 F CB 1.271 40.141 39.000 -0.217 0.000 1.214 92 F HN 0.367 nan 8.300 nan 0.000 0.536 93 Q N 1.019 120.913 119.800 0.157 0.000 2.451 93 Q HA 0.232 4.572 4.340 0.000 0.000 0.281 93 Q C -0.832 175.142 176.000 -0.043 0.000 1.099 93 Q CA -1.195 54.694 55.803 0.142 0.000 0.806 93 Q CB 2.527 31.282 28.738 0.028 0.000 1.419 93 Q HN 0.521 nan 8.270 nan 0.000 0.427 94 K N 0.580 120.831 120.400 -0.248 0.000 2.453 94 K HA 0.160 4.480 4.320 0.000 0.000 0.280 94 K C 0.099 176.464 176.600 -0.391 0.000 1.045 94 K CA 0.517 56.298 56.287 -0.843 0.000 1.059 94 K CB 0.376 32.655 32.500 -0.369 0.000 0.901 94 K HN 0.716 nan 8.250 nan 0.000 0.475 95 A N 4.803 127.385 122.820 -0.397 0.000 1.983 95 A HA 0.215 4.535 4.320 0.000 0.000 0.207 95 A C -0.301 177.218 177.584 -0.109 0.000 1.412 95 A CA 0.142 52.070 52.037 -0.182 0.000 0.750 95 A CB 0.265 19.181 19.000 -0.139 0.000 1.047 95 A HN 0.575 nan 8.150 nan 0.000 0.504 96 L N -0.889 120.276 121.223 -0.097 0.000 2.505 96 L HA 0.695 5.035 4.340 0.000 0.000 0.259 96 L C -1.842 175.019 176.870 -0.015 0.000 0.952 96 L CA -0.603 54.219 54.840 -0.031 0.000 0.840 96 L CB 2.117 44.175 42.059 -0.001 0.000 1.358 96 L HN 0.285 nan 8.230 nan 0.000 0.409 97 L N 5.233 126.462 121.223 0.010 0.000 2.322 97 L HA 0.667 5.007 4.340 0.000 0.000 0.281 97 L C -1.280 175.618 176.870 0.046 0.000 1.014 97 L CA -0.191 54.670 54.840 0.035 0.000 0.815 97 L CB 1.415 43.497 42.059 0.038 0.000 1.247 97 L HN 0.464 nan 8.230 nan 0.000 0.421 98 I N 4.432 125.036 120.570 0.056 0.000 2.347 98 I HA 0.242 4.412 4.170 0.000 0.000 0.283 98 I C 0.097 176.291 176.117 0.128 0.000 1.058 98 I CA 0.002 61.358 61.300 0.092 0.000 1.202 98 I CB 0.746 38.801 38.000 0.091 0.000 1.386 98 I HN 0.664 nan 8.210 nan 0.000 0.475 99 S N 8.260 124.019 115.700 0.098 0.000 2.457 99 S HA 0.408 4.878 4.470 0.000 0.000 0.216 99 S C -1.491 173.111 174.600 0.003 0.000 1.392 99 S CA -1.314 56.939 58.200 0.089 0.000 1.102 99 S CB 0.606 63.828 63.200 0.037 0.000 1.114 99 S HN 0.282 nan 8.310 nan 0.000 0.484 100 P HA -0.080 nan 4.420 nan 0.000 0.218 100 P C 0.863 178.002 177.300 -0.269 0.000 1.149 100 P CA 1.020 64.076 63.100 -0.074 0.000 0.817 100 P CB 0.016 31.593 31.700 -0.206 0.000 0.785 101 H N -1.242 117.755 119.070 -0.121 0.000 2.547 101 H HA 0.176 4.732 4.556 0.000 0.000 0.266 101 H C 1.653 176.780 175.328 -0.335 0.000 0.988 101 H CA 0.387 56.269 56.048 -0.276 0.000 1.147 101 H CB 0.059 29.584 29.762 -0.395 0.000 1.365 101 H HN 0.037 nan 8.280 nan 0.000 0.589 102 R N 0.468 120.728 120.500 -0.400 0.000 2.293 102 R HA -0.082 4.258 4.340 0.000 0.000 0.219 102 R C 0.349 176.216 176.300 -0.722 0.000 1.091 102 R CA 0.639 56.359 56.100 -0.633 0.000 1.004 102 R CB -0.235 29.517 30.300 -0.912 0.000 0.865 102 R HN 0.297 nan 8.270 nan 0.000 0.469 103 F N -2.322 117.575 119.950 -0.088 0.000 2.729 103 F HA 0.328 4.855 4.527 -0.000 0.000 0.315 103 F C 1.663 177.392 175.800 -0.119 0.000 1.102 103 F CA -0.435 57.510 58.000 -0.092 0.000 1.204 103 F CB 0.308 39.251 39.000 -0.094 0.000 1.052 103 F HN -0.131 nan 8.300 nan 0.000 0.551 104 G N -0.052 108.717 108.800 -0.052 0.000 3.448 104 G HA2 0.142 4.102 3.960 0.000 0.000 0.261 104 G HA3 0.142 4.102 3.960 0.000 0.000 0.261 104 G C 0.063 174.905 174.900 -0.096 0.000 1.173 104 G CA -0.247 44.786 45.100 -0.111 0.000 0.835 104 G HN 0.152 nan 8.290 nan 0.000 0.534 105 E N -0.029 120.149 120.200 -0.037 0.000 2.467 105 E HA 0.162 4.512 4.350 0.000 0.000 0.264 105 E C 1.430 178.034 176.600 0.006 0.000 1.020 105 E CA 0.266 56.663 56.400 -0.005 0.000 0.945 105 E CB 0.543 30.252 29.700 0.014 0.000 0.942 105 E HN 0.016 nan 8.360 nan 0.000 0.449 106 T N 2.492 117.060 114.554 0.023 0.000 2.737 106 T HA -0.178 4.172 4.350 0.000 0.000 0.269 106 T C 1.193 175.904 174.700 0.018 0.000 1.040 106 T CA 1.142 63.257 62.100 0.025 0.000 1.142 106 T CB -0.006 68.885 68.868 0.037 0.000 0.861 106 T HN 0.291 nan 8.240 nan 0.000 0.456 107 K N 0.985 121.397 120.400 0.020 0.000 2.432 107 K HA 0.162 4.482 4.320 0.000 0.000 0.196 107 K C 1.330 177.940 176.600 0.018 0.000 1.038 107 K CA 0.080 56.378 56.287 0.018 0.000 0.986 107 K CB -0.168 32.344 32.500 0.020 0.000 0.782 107 K HN 0.415 nan 8.250 nan 0.000 0.485 108 G N 0.729 109.542 108.800 0.021 0.000 2.568 108 G HA2 0.149 4.109 3.960 0.000 0.000 0.293 108 G HA3 0.149 4.109 3.960 0.000 0.000 0.293 108 G C 0.077 174.984 174.900 0.010 0.000 1.347 108 G CA -0.464 44.651 45.100 0.026 0.000 1.039 108 G HN 0.085 nan 8.290 nan 0.000 0.523 109 N N -0.390 118.312 118.700 0.003 0.000 2.451 109 N HA 0.236 4.976 4.740 0.000 0.000 0.271 109 N C -0.516 174.977 175.510 -0.027 0.000 1.410 109 N CA -0.140 52.902 53.050 -0.014 0.000 0.884 109 N CB 1.233 39.707 38.487 -0.022 0.000 1.332 109 N HN 0.252 nan 8.380 nan 0.000 0.498 110 S N -0.110 115.579 115.700 -0.018 0.000 2.726 110 S HA 0.782 5.252 4.470 0.000 0.000 0.308 110 S C -0.057 174.525 174.600 -0.029 0.000 1.115 110 S CA -0.658 57.521 58.200 -0.036 0.000 0.965 110 S CB 2.335 65.514 63.200 -0.035 0.000 1.145 110 S HN 0.206 nan 8.310 nan 0.000 0.532 111 A N 2.270 125.064 122.820 -0.043 0.000 3.355 111 A HA 0.496 4.816 4.320 0.000 0.000 0.290 111 A C -2.901 174.644 177.584 -0.065 0.000 0.973 111 A CA -1.367 50.647 52.037 -0.039 0.000 0.933 111 A CB -0.066 18.922 19.000 -0.019 0.000 1.138 111 A HN 0.454 nan 8.150 nan 0.000 0.490 112 P HA 0.118 nan 4.420 nan 0.000 0.265 112 P C -0.050 177.155 177.300 -0.158 0.000 1.193 112 P CA 0.434 63.401 63.100 -0.222 0.000 0.765 112 P CB 0.817 32.211 31.700 -0.510 0.000 0.823 113 L N 3.701 124.860 121.223 -0.107 0.000 2.439 113 L HA 0.231 4.571 4.340 0.000 0.000 0.269 113 L C 1.092 178.024 176.870 0.104 0.000 1.179 113 L CA -0.572 54.266 54.840 -0.004 0.000 0.828 113 L CB 0.135 42.161 42.059 -0.055 0.000 1.106 113 L HN 0.269 nan 8.230 nan 0.000 0.467 114 I N 4.137 124.831 120.570 0.207 0.000 2.396 114 I HA 0.175 4.345 4.170 0.000 0.000 0.289 114 I C -0.001 176.265 176.117 0.248 0.000 1.056 114 I CA -0.001 61.484 61.300 0.309 0.000 1.365 114 I CB 0.657 38.864 38.000 0.345 0.000 1.407 114 I HN 0.435 nan 8.210 nan 0.000 0.509 115 I N 4.779 125.486 120.570 0.228 0.000 3.343 115 I HA 0.756 4.926 4.170 0.000 0.000 0.315 115 I C -0.535 175.649 176.117 0.110 0.000 1.153 115 I CA -0.745 60.628 61.300 0.122 0.000 0.952 115 I CB 2.010 40.028 38.000 0.030 0.000 1.287 115 I HN 0.453 nan 8.210 nan 0.000 0.472 116 R N -0.176 120.363 120.500 0.064 0.000 2.756 116 R HA 0.335 4.675 4.340 0.000 0.000 0.273 116 R C -1.214 175.131 176.300 0.074 0.000 1.030 116 R CA -0.940 55.185 56.100 0.041 0.000 0.887 116 R CB 1.362 31.695 30.300 0.055 0.000 1.274 116 R HN 0.781 nan 8.270 nan 0.000 0.461 117 E N 0.493 120.743 120.200 0.083 0.000 2.199 117 E HA -0.160 4.190 4.350 0.000 0.000 0.208 117 E C -2.454 174.298 176.600 0.253 0.000 1.310 117 E CA 0.539 57.072 56.400 0.223 0.000 0.709 117 E CB -1.067 28.796 29.700 0.272 0.000 1.127 117 E HN 0.228 nan 8.360 nan 0.000 0.354 118 P HA 0.199 nan 4.420 nan 0.000 0.271 118 P C -0.294 176.983 177.300 -0.038 0.000 1.218 118 P CA 0.007 63.182 63.100 0.125 0.000 0.780 118 P CB 0.467 32.340 31.700 0.290 0.000 0.901 119 F N 0.085 119.823 119.950 -0.352 0.000 2.715 119 F HA 0.755 5.282 4.527 -0.000 0.000 0.318 119 F C -1.323 174.266 175.800 -0.351 0.000 1.141 119 F CA -1.444 55.956 58.000 -1.000 0.000 0.950 119 F CB 0.993 39.590 39.000 -0.671 0.000 1.374 119 F HN 0.052 nan 8.300 nan 0.000 0.477 120 I N 1.503 121.944 120.570 -0.215 0.000 2.689 120 I HA 0.822 4.992 4.170 0.000 0.000 0.299 120 I C -0.781 175.459 176.117 0.206 0.000 1.059 120 I CA -1.174 60.050 61.300 -0.128 0.000 1.055 120 I CB 2.098 39.660 38.000 -0.729 0.000 1.243 120 I HN 0.982 nan 8.210 nan 0.000 0.425 121 A N 3.906 126.966 122.820 0.400 0.000 2.486 121 A HA 0.811 5.131 4.320 0.000 0.000 0.300 121 A C -1.458 176.493 177.584 0.612 0.000 1.048 121 A CA -0.424 51.951 52.037 0.563 0.000 0.696 121 A CB 1.558 20.981 19.000 0.705 0.000 1.278 121 A HN 0.747 nan 8.150 nan 0.000 0.405 122 c N 1.051 119.931 118.600 0.467 0.000 2.563 122 c HA 0.884 5.454 4.570 0.000 0.000 0.314 122 c C 1.101 175.253 174.090 0.103 0.000 1.199 122 c CA -0.060 56.482 56.329 0.355 0.000 1.564 122 c CB 1.240 43.929 42.510 0.299 0.000 2.173 122 c HN 1.209 nan 8.230 nan 0.000 0.485 123 G N 1.978 110.720 108.800 -0.097 0.000 2.671 123 G HA2 0.574 4.534 3.960 0.000 0.000 0.275 123 G HA3 0.574 4.534 3.960 0.000 0.000 0.275 123 G C -1.672 173.076 174.900 -0.253 0.000 1.368 123 G CA -0.572 44.220 45.100 -0.513 0.000 1.044 123 G HN 0.450 nan 8.290 nan 0.000 0.543 124 P HA -0.001 nan 4.420 nan 0.000 0.226 124 P C 0.761 178.017 177.300 -0.075 0.000 1.153 124 P CA 1.272 64.298 63.100 -0.123 0.000 0.777 124 P CB 0.217 31.855 31.700 -0.105 0.000 0.794 125 K N -2.125 118.225 120.400 -0.084 0.000 2.502 125 K HA 0.289 4.609 4.320 0.000 0.000 0.211 125 K C 0.721 177.338 176.600 0.029 0.000 1.259 125 K CA -0.260 56.018 56.287 -0.016 0.000 0.983 125 K CB 0.910 33.405 32.500 -0.008 0.000 1.054 125 K HN -0.093 nan 8.250 nan 0.000 0.572 126 E N 0.482 120.720 120.200 0.063 0.000 2.356 126 E HA 0.373 4.723 4.350 0.000 0.000 0.275 126 E C -1.554 175.174 176.600 0.213 0.000 0.904 126 E CA -1.013 55.466 56.400 0.131 0.000 0.757 126 E CB 2.388 32.191 29.700 0.171 0.000 1.232 126 E HN 0.222 nan 8.360 nan 0.000 0.442 127 c N 2.831 121.534 118.600 0.171 0.000 2.351 127 c HA 0.498 5.068 4.570 0.000 0.000 0.326 127 c C -0.372 173.761 174.090 0.072 0.000 1.272 127 c CA -0.733 55.716 56.329 0.201 0.000 1.650 127 c CB 0.583 43.190 42.510 0.162 0.000 2.257 127 c HN 0.530 nan 8.230 nan 0.000 0.505 128 K N 1.782 122.199 120.400 0.028 0.000 2.235 128 K HA 0.277 4.597 4.320 0.000 0.000 0.266 128 K C -0.360 175.996 176.600 -0.406 0.000 0.980 128 K CA -0.259 55.804 56.287 -0.373 0.000 0.849 128 K CB 0.973 32.947 32.500 -0.878 0.000 1.098 128 K HN 0.832 nan 8.250 nan 0.000 0.445 129 H N 4.669 123.426 119.070 -0.522 0.000 2.761 129 H HA 0.166 4.722 4.556 0.000 0.000 0.284 129 H C -0.939 174.005 175.328 -0.641 0.000 1.105 129 H CA -0.637 55.148 56.048 -0.438 0.000 1.352 129 H CB 0.224 29.831 29.762 -0.259 0.000 1.423 129 H HN 0.349 nan 8.280 nan 0.000 0.464 130 F N 3.128 122.740 119.950 -0.562 0.000 2.378 130 F HA 0.588 5.115 4.527 -0.000 0.000 0.325 130 F C 0.427 175.801 175.800 -0.709 0.000 1.097 130 F CA -0.027 57.498 58.000 -0.792 0.000 1.079 130 F CB 1.685 39.834 39.000 -1.419 0.000 1.240 130 F HN 0.641 nan 8.300 nan 0.000 0.519 131 A N 1.291 123.937 122.820 -0.290 0.000 2.586 131 A HA 0.715 5.035 4.320 0.000 0.000 0.290 131 A C -1.979 175.564 177.584 -0.068 0.000 1.086 131 A CA -0.822 51.120 52.037 -0.158 0.000 0.665 131 A CB 1.023 19.903 19.000 -0.200 0.000 1.279 131 A HN 0.651 nan 8.150 nan 0.000 0.423 132 L N 1.418 122.640 121.223 -0.001 0.000 2.265 132 L HA 0.553 4.893 4.340 0.000 0.000 0.289 132 L C 0.466 177.299 176.870 -0.061 0.000 1.033 132 L CA -0.342 54.495 54.840 -0.004 0.000 0.814 132 L CB 1.603 43.699 42.059 0.060 0.000 1.203 132 L HN 0.785 nan 8.230 nan 0.000 0.423 133 T N 0.472 114.973 114.554 -0.088 0.000 2.929 133 T HA 0.245 4.595 4.350 0.000 0.000 0.284 133 T C 0.792 175.482 174.700 -0.018 0.000 1.014 133 T CA -0.420 61.644 62.100 -0.060 0.000 1.051 133 T CB 0.660 69.437 68.868 -0.152 0.000 1.028 133 T HN 0.516 nan 8.240 nan 0.000 0.485 134 H N 3.222 122.405 119.070 0.189 0.000 2.536 134 H HA 0.064 4.620 4.556 0.000 0.000 0.276 134 H C -0.210 175.304 175.328 0.310 0.000 1.019 134 H CA 0.158 56.354 56.048 0.246 0.000 1.159 134 H CB -0.290 29.609 29.762 0.229 0.000 1.373 134 H HN 0.796 nan 8.280 nan 0.000 0.584 135 Y N -0.240 120.197 120.300 0.228 0.000 3.305 135 Y HA -0.215 4.335 4.550 0.000 0.000 0.209 135 Y C -0.143 175.842 175.900 0.142 0.000 1.354 135 Y CA 0.300 58.513 58.100 0.188 0.000 1.392 135 Y CB -1.398 37.112 38.460 0.084 0.000 1.446 135 Y HN 0.406 nan 8.280 nan 0.000 0.553 136 A N -0.215 122.796 122.820 0.319 0.000 2.594 136 A HA 0.996 5.316 4.320 0.000 0.000 0.295 136 A C -0.942 176.805 177.584 0.272 0.000 1.071 136 A CA -0.175 52.059 52.037 0.328 0.000 0.685 136 A CB 1.198 20.436 19.000 0.397 0.000 1.285 136 A HN 1.216 nan 8.150 nan 0.000 0.405 137 A N 0.371 123.344 122.820 0.254 0.000 2.435 137 A HA 0.846 5.166 4.320 0.000 0.000 0.296 137 A C -0.685 177.013 177.584 0.189 0.000 1.147 137 A CA -0.565 51.573 52.037 0.168 0.000 0.775 137 A CB 1.542 20.603 19.000 0.101 0.000 1.340 137 A HN 0.856 nan 8.150 nan 0.000 0.427 138 Q N 1.039 120.873 119.800 0.057 0.000 2.331 138 Q HA 0.453 4.793 4.340 0.000 0.000 0.267 138 Q C -2.660 173.305 176.000 -0.059 0.000 1.006 138 Q CA -2.241 53.535 55.803 -0.044 0.000 0.818 138 Q CB 2.275 30.765 28.738 -0.412 0.000 1.276 138 Q HN 0.547 nan 8.270 nan 0.000 0.450 139 P HA 0.289 nan 4.420 nan 0.000 0.272 139 P C -0.556 176.785 177.300 0.069 0.000 1.223 139 P CA 0.155 63.301 63.100 0.076 0.000 0.784 139 P CB 1.285 33.009 31.700 0.039 0.000 0.923 140 G N -0.355 108.450 108.800 0.008 0.000 2.550 140 G HA2 0.502 4.462 3.960 0.000 0.000 0.293 140 G HA3 0.502 4.462 3.960 0.000 0.000 0.293 140 G C -0.279 174.290 174.900 -0.551 0.000 1.402 140 G CA -0.276 44.741 45.100 -0.139 0.000 0.784 140 G HN 0.464 nan 8.290 nan 0.000 0.482 141 G N -1.452 107.032 108.800 -0.526 0.000 3.519 141 G HA2 0.355 4.315 3.960 0.000 0.000 0.269 141 G HA3 0.355 4.315 3.960 0.000 0.000 0.269 141 G C -0.201 174.268 174.900 -0.718 0.000 1.028 141 G CA 0.089 44.784 45.100 -0.676 0.000 0.809 141 G HN 0.344 nan 8.290 nan 0.000 0.521 142 Y N 0.270 120.471 120.300 -0.164 0.000 2.756 142 Y HA 0.329 4.879 4.550 -0.000 0.000 0.300 142 Y C 1.245 177.245 175.900 0.166 0.000 1.113 142 Y CA -1.468 56.642 58.100 0.017 0.000 1.291 142 Y CB 0.013 38.521 38.460 0.081 0.000 1.175 142 Y HN 0.156 nan 8.280 nan 0.000 0.534 143 Y N -0.738 119.659 120.300 0.162 0.000 2.242 143 Y HA -0.145 4.405 4.550 0.000 0.000 0.291 143 Y C 1.293 177.251 175.900 0.096 0.000 1.137 143 Y CA -0.081 58.115 58.100 0.161 0.000 1.181 143 Y CB -0.755 37.813 38.460 0.180 0.000 0.989 143 Y HN 0.148 nan 8.280 nan 0.000 0.527 144 N N 0.492 119.325 118.700 0.223 0.000 2.411 144 N HA 0.170 4.910 4.740 0.000 0.000 0.261 144 N C 1.114 176.674 175.510 0.085 0.000 1.248 144 N CA 1.485 54.609 53.050 0.123 0.000 0.885 144 N CB 0.271 38.812 38.487 0.091 0.000 1.062 144 N HN 0.536 nan 8.380 nan 0.000 0.471 145 G N 1.716 110.526 108.800 0.015 0.000 2.175 145 G HA2 -0.312 3.648 3.960 0.000 0.000 0.244 145 G HA3 -0.312 3.648 3.960 0.000 0.000 0.244 145 G C 0.903 175.663 174.900 -0.234 0.000 0.982 145 G CA 0.812 45.884 45.100 -0.047 0.000 0.641 145 G HN 0.768 nan 8.290 nan 0.000 0.527 146 T N -1.984 112.426 114.554 -0.240 0.000 3.067 146 T HA 0.181 4.531 4.350 0.000 0.000 0.261 146 T C 2.023 176.538 174.700 -0.307 0.000 1.110 146 T CA 1.146 62.936 62.100 -0.516 0.000 1.113 146 T CB -0.099 68.710 68.868 -0.099 0.000 0.917 146 T HN 0.415 nan 8.240 nan 0.000 0.499 147 R N 1.239 121.584 120.500 -0.259 0.000 2.148 147 R HA 0.138 4.478 4.340 0.000 0.000 0.223 147 R C 1.640 177.835 176.300 -0.175 0.000 1.088 147 R CA 0.608 56.457 56.100 -0.418 0.000 0.985 147 R CB -0.584 29.466 30.300 -0.416 0.000 0.880 147 R HN 0.531 nan 8.270 nan 0.000 0.451 148 G N 0.158 108.909 108.800 -0.082 0.000 2.667 148 G HA2 -0.059 3.901 3.960 0.000 0.000 0.250 148 G HA3 -0.059 3.901 3.960 0.000 0.000 0.250 148 G C -0.123 174.892 174.900 0.191 0.000 1.212 148 G CA -0.349 44.768 45.100 0.029 0.000 0.874 148 G HN 0.047 nan 8.290 nan 0.000 0.561 149 D N -0.720 119.759 120.400 0.133 0.000 2.463 149 D HA 0.066 4.706 4.640 0.000 0.000 0.237 149 D C 0.923 177.281 176.300 0.096 0.000 1.013 149 D CA 0.426 54.522 54.000 0.160 0.000 0.910 149 D CB 0.468 41.330 40.800 0.102 0.000 1.080 149 D HN 0.277 nan 8.370 nan 0.000 0.498 150 R N 1.361 121.797 120.500 -0.108 0.000 2.294 150 R HA 0.473 4.813 4.340 0.000 0.000 0.319 150 R C -0.556 175.692 176.300 -0.087 0.000 0.984 150 R CA -0.422 55.447 56.100 -0.384 0.000 0.861 150 R CB 1.123 30.862 30.300 -0.935 0.000 1.104 150 R HN 0.133 nan 8.270 nan 0.000 0.451 151 N N -0.149 118.618 118.700 0.111 0.000 3.185 151 N HA 0.080 4.820 4.740 0.000 0.000 0.238 151 N C -0.657 175.022 175.510 0.281 0.000 1.451 151 N CA -1.021 52.137 53.050 0.179 0.000 0.888 151 N CB 0.912 39.517 38.487 0.197 0.000 1.413 151 N HN 0.185 nan 8.380 nan 0.000 0.511 152 K N -0.323 120.201 120.400 0.207 0.000 2.486 152 K HA 0.278 4.598 4.320 0.000 0.000 0.194 152 K C 0.616 177.339 176.600 0.204 0.000 1.033 152 K CA 0.578 56.979 56.287 0.190 0.000 1.004 152 K CB -0.243 32.329 32.500 0.120 0.000 0.798 152 K HN 0.446 nan 8.250 nan 0.000 0.495 153 L N -0.160 121.206 121.223 0.237 0.000 2.513 153 L HA 0.111 4.452 4.340 0.000 0.000 0.222 153 L C 0.788 177.977 176.870 0.532 0.000 1.096 153 L CA -0.268 54.745 54.840 0.289 0.000 0.857 153 L CB 0.184 42.353 42.059 0.183 0.000 1.026 153 L HN -0.059 nan 8.230 nan 0.000 0.469 154 R N 0.294 121.038 120.500 0.408 0.000 2.522 154 R HA 0.109 4.449 4.340 0.000 0.000 0.284 154 R C -1.083 175.413 176.300 0.325 0.000 1.032 154 R CA 0.543 56.838 56.100 0.326 0.000 1.049 154 R CB 0.024 30.469 30.300 0.241 0.000 0.956 154 R HN 0.037 nan 8.270 nan 0.000 0.422 155 H N 2.155 121.290 119.070 0.108 0.000 2.771 155 H HA 0.288 4.844 4.556 -0.000 0.000 0.361 155 H C -1.258 174.041 175.328 -0.047 0.000 1.108 155 H CA -0.824 55.270 56.048 0.075 0.000 1.201 155 H CB 1.378 31.240 29.762 0.167 0.000 1.681 155 H HN 0.386 nan 8.280 nan 0.000 0.534 156 L N 4.634 125.881 121.223 0.040 0.000 2.433 156 L HA 0.293 4.633 4.340 0.000 0.000 0.275 156 L C -0.625 176.232 176.870 -0.021 0.000 1.128 156 L CA 0.002 54.869 54.840 0.044 0.000 0.875 156 L CB -0.822 41.296 42.059 0.098 0.000 1.171 156 L HN 0.599 nan 8.230 nan 0.000 0.463 157 I N 2.305 122.778 120.570 -0.162 0.000 3.023 157 I HA 0.966 5.136 4.170 0.000 0.000 0.312 157 I C -0.278 175.694 176.117 -0.242 0.000 1.056 157 I CA -0.377 60.700 61.300 -0.372 0.000 1.033 157 I CB 2.172 39.717 38.000 -0.759 0.000 1.233 157 I HN 0.637 nan 8.210 nan 0.000 0.462 158 S N 1.750 117.211 115.700 -0.397 0.000 2.547 158 S HA 0.863 5.333 4.470 0.000 0.000 0.270 158 S C -0.829 173.482 174.600 -0.481 0.000 1.150 158 S CA -0.273 57.582 58.200 -0.575 0.000 0.850 158 S CB 1.282 63.954 63.200 -0.881 0.000 1.118 158 S HN 1.726 nan 8.310 nan 0.000 0.461 159 V N -0.837 118.796 119.914 -0.469 0.000 3.102 159 V HA 0.697 4.817 4.120 0.000 0.000 0.312 159 V C -0.145 175.776 176.094 -0.288 0.000 1.135 159 V CA -1.350 60.762 62.300 -0.313 0.000 1.022 159 V CB 1.516 33.209 31.823 -0.217 0.000 1.056 159 V HN 1.236 nan 8.190 nan 0.000 0.436 160 K N 1.906 122.189 120.400 -0.196 0.000 2.472 160 K HA 0.135 4.455 4.320 0.000 0.000 0.280 160 K C -0.229 176.323 176.600 -0.081 0.000 1.028 160 K CA -0.415 55.794 56.287 -0.131 0.000 1.045 160 K CB 0.351 32.803 32.500 -0.079 0.000 0.902 160 K HN 0.756 nan 8.250 nan 0.000 0.478 161 L N 5.283 126.471 121.223 -0.057 0.000 2.640 161 L HA 0.010 4.350 4.340 0.000 0.000 0.280 161 L C 1.110 177.977 176.870 -0.006 0.000 1.229 161 L CA 2.312 57.141 54.840 -0.019 0.000 0.919 161 L CB 0.212 42.258 42.059 -0.022 0.000 1.168 161 L HN 1.013 nan 8.230 nan 0.000 0.496 162 G N 2.920 111.723 108.800 0.005 0.000 2.391 162 G HA2 -0.174 3.786 3.960 0.000 0.000 0.204 162 G HA3 -0.174 3.786 3.960 0.000 0.000 0.204 162 G C 0.158 175.065 174.900 0.011 0.000 1.012 162 G CA -0.248 44.857 45.100 0.009 0.000 0.651 162 G HN 0.531 nan 8.290 nan 0.000 0.494 163 K N 1.397 121.796 120.400 -0.002 0.000 2.174 163 K HA 0.527 4.847 4.320 0.000 0.000 0.275 163 K C 0.528 177.128 176.600 0.000 0.000 1.015 163 K CA -0.744 55.531 56.287 -0.020 0.000 0.933 163 K CB 1.414 33.881 32.500 -0.055 0.000 1.025 163 K HN 0.218 nan 8.250 nan 0.000 0.463 164 I N 5.136 125.701 120.570 -0.007 0.000 2.517 164 I HA 0.026 4.196 4.170 0.000 0.000 0.285 164 I C -1.767 174.319 176.117 -0.051 0.000 1.106 164 I CA -2.346 58.960 61.300 0.009 0.000 1.402 164 I CB 0.103 38.116 38.000 0.022 0.000 1.399 164 I HN 0.153 nan 8.210 nan 0.000 0.535 165 P HA 0.070 nan 4.420 nan 0.000 0.256 165 P C 0.062 177.285 177.300 -0.128 0.000 1.688 165 P CA -0.094 62.919 63.100 -0.145 0.000 1.162 165 P CB -0.473 31.094 31.700 -0.220 0.000 1.870 166 T N -1.920 112.571 114.554 -0.104 0.000 2.884 166 T HA 0.231 4.581 4.350 0.000 0.000 0.277 166 T C 1.514 176.183 174.700 -0.052 0.000 0.976 166 T CA -0.717 61.333 62.100 -0.082 0.000 0.956 166 T CB 0.379 69.200 68.868 -0.078 0.000 1.113 166 T HN -0.078 nan 8.240 nan 0.000 0.554 167 V N 1.117 121.019 119.914 -0.020 0.000 2.324 167 V HA -0.186 3.934 4.120 0.000 0.000 0.250 167 V C 2.719 178.821 176.094 0.014 0.000 1.060 167 V CA 2.237 64.552 62.300 0.024 0.000 1.042 167 V CB -0.987 30.844 31.823 0.014 0.000 0.650 167 V HN 0.914 nan 8.190 nan 0.000 0.450 168 E N -0.442 119.742 120.200 -0.026 0.000 2.122 168 E HA -0.100 4.250 4.350 0.000 0.000 0.190 168 E C 2.032 178.603 176.600 -0.048 0.000 0.977 168 E CA 0.711 57.088 56.400 -0.038 0.000 0.820 168 E CB -0.184 29.487 29.700 -0.048 0.000 0.770 168 E HN 0.501 nan 8.360 nan 0.000 0.462 169 N N 0.654 119.315 118.700 -0.065 0.000 2.309 169 N HA -0.024 4.716 4.740 0.000 0.000 0.182 169 N C 0.300 175.746 175.510 -0.106 0.000 1.018 169 N CA 0.454 53.453 53.050 -0.085 0.000 0.876 169 N CB 0.120 38.550 38.487 -0.095 0.000 0.972 169 N HN -0.092 nan 8.380 nan 0.000 0.434 170 S N 0.090 115.731 115.700 -0.098 0.000 2.617 170 S HA 0.382 4.852 4.470 0.000 0.000 0.269 170 S C 0.137 174.670 174.600 -0.112 0.000 1.292 170 S CA -0.529 57.572 58.200 -0.166 0.000 1.010 170 S CB 1.586 64.645 63.200 -0.235 0.000 0.944 170 S HN 0.132 nan 8.310 nan 0.000 0.536 171 I N 1.564 121.985 120.570 -0.248 0.000 2.465 171 I HA 0.450 4.620 4.170 0.000 0.000 0.291 171 I C -1.551 174.336 176.117 -0.384 0.000 1.014 171 I CA -0.971 60.189 61.300 -0.233 0.000 1.093 171 I CB 0.859 38.643 38.000 -0.360 0.000 1.267 171 I HN 0.504 nan 8.210 nan 0.000 0.431 172 F N 6.660 126.383 119.950 -0.378 0.000 2.404 172 F HA 0.304 4.831 4.527 0.000 0.000 0.358 172 F C 1.338 176.980 175.800 -0.264 0.000 1.120 172 F CA -0.346 57.498 58.000 -0.259 0.000 1.144 172 F CB 0.584 39.494 39.000 -0.149 0.000 1.133 172 F HN 0.557 nan 8.300 nan 0.000 0.495 173 H N 3.698 122.771 119.070 0.005 0.000 2.355 173 H HA 0.172 4.728 4.556 0.000 0.000 0.303 173 H C 0.482 175.866 175.328 0.093 0.000 1.061 173 H CA 1.315 57.305 56.048 -0.096 0.000 1.368 173 H CB 0.475 30.045 29.762 -0.321 0.000 1.412 173 H HN 0.589 nan 8.280 nan 0.000 0.523 174 M N -1.558 118.194 119.600 0.253 0.000 2.755 174 M HA 0.536 5.016 4.480 0.000 0.000 0.276 174 M C -1.731 174.473 176.300 -0.161 0.000 1.129 174 M CA -0.841 54.570 55.300 0.184 0.000 0.832 174 M CB 1.969 34.730 32.600 0.268 0.000 1.700 174 M HN -0.067 nan 8.290 nan 0.000 0.518 175 A N 1.981 124.542 122.820 -0.432 0.000 2.520 175 A HA 0.725 5.045 4.320 0.000 0.000 0.245 175 A C 0.068 177.432 177.584 -0.368 0.000 1.072 175 A CA 0.494 52.075 52.037 -0.759 0.000 0.761 175 A CB -0.550 18.201 19.000 -0.414 0.000 1.004 175 A HN 1.932 nan 8.150 nan 0.000 0.499 176 A N 2.869 125.509 122.820 -0.301 0.000 2.565 176 A HA 0.561 4.881 4.320 0.000 0.000 0.298 176 A C -0.280 177.242 177.584 -0.103 0.000 1.062 176 A CA -0.314 51.559 52.037 -0.273 0.000 0.723 176 A CB 0.447 19.353 19.000 -0.157 0.000 1.282 176 A HN 1.523 nan 8.150 nan 0.000 0.400 177 W N 1.458 122.765 121.300 0.012 0.000 2.818 177 W HA 0.570 5.230 4.660 -0.000 0.000 0.403 177 W C -0.049 176.497 176.519 0.046 0.000 0.991 177 W CA 0.174 57.534 57.345 0.025 0.000 1.925 177 W CB 0.222 29.704 29.460 0.036 0.000 1.166 177 W HN 0.910 nan 8.180 nan 0.000 0.605 178 S N 0.544 116.325 115.700 0.135 0.000 2.563 178 S HA 0.653 5.123 4.470 0.000 0.000 0.279 178 S C -0.625 173.977 174.600 0.004 0.000 1.155 178 S CA 0.003 58.294 58.200 0.151 0.000 0.928 178 S CB 1.092 64.431 63.200 0.231 0.000 1.107 178 S HN 0.319 nan 8.310 nan 0.000 0.462 179 G N 1.316 110.146 108.800 0.051 0.000 2.733 179 G HA2 0.838 4.798 3.960 0.000 0.000 0.288 179 G HA3 0.838 4.798 3.960 0.000 0.000 0.288 179 G C -1.061 173.773 174.900 -0.110 0.000 1.373 179 G CA -0.400 44.717 45.100 0.029 0.000 0.895 179 G HN 1.113 nan 8.290 nan 0.000 0.479 180 S N -2.093 113.537 115.700 -0.117 0.000 2.627 180 S HA 0.855 5.325 4.470 0.000 0.000 0.268 180 S C -1.227 173.295 174.600 -0.131 0.000 1.130 180 S CA 0.463 58.441 58.200 -0.370 0.000 0.819 180 S CB 1.230 64.231 63.200 -0.332 0.000 1.100 180 S HN 2.389 nan 8.310 nan 0.000 0.465 181 A N 0.454 123.185 122.820 -0.149 0.000 2.586 181 A HA 0.860 5.180 4.320 0.000 0.000 0.291 181 A C -1.013 176.602 177.584 0.052 0.000 1.062 181 A CA -0.127 51.833 52.037 -0.128 0.000 0.666 181 A CB 0.489 19.142 19.000 -0.579 0.000 1.281 181 A HN 2.311 nan 8.150 nan 0.000 0.421 182 c N -0.899 117.778 118.600 0.129 0.000 3.289 182 c HA 0.766 5.336 4.570 0.000 0.000 0.354 182 c C -0.877 173.178 174.090 -0.059 0.000 1.201 182 c CA -0.772 55.635 56.329 0.129 0.000 1.199 182 c CB 0.344 42.894 42.510 0.067 0.000 1.511 182 c HN 1.343 nan 8.230 nan 0.000 0.506 183 H N 0.776 119.624 119.070 -0.370 0.000 2.459 183 H HA 0.562 5.118 4.556 0.000 0.000 0.332 183 H C 0.474 175.636 175.328 -0.276 0.000 1.094 183 H CA 0.236 55.896 56.048 -0.647 0.000 1.224 183 H CB 1.421 30.497 29.762 -1.144 0.000 1.449 183 H HN 0.834 nan 8.280 nan 0.000 0.484 184 D N 2.295 122.516 120.400 -0.298 0.000 2.363 184 D HA 0.168 4.808 4.640 0.000 0.000 0.214 184 D C 1.496 177.888 176.300 0.154 0.000 1.093 184 D CA 0.524 54.516 54.000 -0.013 0.000 0.837 184 D CB 0.560 41.400 40.800 0.065 0.000 0.948 184 D HN 0.817 nan 8.370 nan 0.000 0.507 185 G N 0.465 109.375 108.800 0.183 0.000 2.284 185 G HA2 -0.301 3.659 3.960 0.000 0.000 0.216 185 G HA3 -0.301 3.659 3.960 0.000 0.000 0.216 185 G C 1.155 176.122 174.900 0.112 0.000 1.009 185 G CA 0.223 45.435 45.100 0.186 0.000 0.625 185 G HN 0.395 nan 8.290 nan 0.000 0.501 186 K N -0.353 120.026 120.400 -0.035 0.000 2.403 186 K HA 0.433 4.753 4.320 0.000 0.000 0.199 186 K C 0.483 176.941 176.600 -0.236 0.000 1.199 186 K CA 0.754 56.973 56.287 -0.113 0.000 0.924 186 K CB 0.968 33.338 32.500 -0.217 0.000 1.137 186 K HN 0.266 nan 8.250 nan 0.000 0.510 187 E N -0.574 119.278 120.200 -0.580 0.000 2.412 187 E HA 0.210 4.560 4.350 0.000 0.000 0.279 187 E C -1.914 174.072 176.600 -1.022 0.000 0.984 187 E CA -0.723 55.241 56.400 -0.726 0.000 0.788 187 E CB 0.674 29.901 29.700 -0.788 0.000 1.277 187 E HN -0.008 nan 8.360 nan 0.000 0.455 188 W N 1.494 122.407 121.300 -0.646 0.000 2.238 188 W HA 0.408 5.068 4.660 0.000 0.000 0.321 188 W C 0.029 176.103 176.519 -0.742 0.000 1.293 188 W CA -0.054 56.922 57.345 -0.615 0.000 1.204 188 W CB 1.435 30.543 29.460 -0.587 0.000 1.167 188 W HN 0.183 nan 8.180 nan 0.000 0.553 189 T N 3.838 118.209 114.554 -0.304 0.000 2.771 189 T HA 0.361 4.711 4.350 0.000 0.000 0.281 189 T C -1.171 173.315 174.700 -0.357 0.000 0.982 189 T CA -0.457 61.539 62.100 -0.173 0.000 0.978 189 T CB 0.282 69.158 68.868 0.014 0.000 0.930 189 T HN 0.040 nan 8.240 nan 0.000 0.447 190 Y N 2.207 122.530 120.300 0.039 0.000 2.377 190 Y HA 0.673 5.223 4.550 0.000 0.000 0.339 190 Y C -0.019 175.852 175.900 -0.048 0.000 1.011 190 Y CA -1.356 56.702 58.100 -0.070 0.000 1.093 190 Y CB 0.960 39.333 38.460 -0.144 0.000 1.201 190 Y HN 0.463 nan 8.280 nan 0.000 0.455 191 I N 2.142 122.752 120.570 0.067 0.000 2.465 191 I HA 0.756 4.926 4.170 0.000 0.000 0.291 191 I C -0.002 176.111 176.117 -0.007 0.000 1.014 191 I CA -0.358 60.946 61.300 0.008 0.000 1.093 191 I CB 2.252 40.220 38.000 -0.055 0.000 1.267 191 I HN 0.780 nan 8.210 nan 0.000 0.431 192 G N 5.122 113.900 108.800 -0.036 0.000 2.711 192 G HA2 0.582 4.542 3.960 0.000 0.000 0.288 192 G HA3 0.582 4.542 3.960 0.000 0.000 0.288 192 G C -1.563 173.213 174.900 -0.206 0.000 1.451 192 G CA -0.407 44.635 45.100 -0.096 0.000 1.186 192 G HN 0.306 nan 8.290 nan 0.000 0.560 193 V N 3.357 123.057 119.914 -0.356 0.000 2.427 193 V HA 0.661 4.781 4.120 0.000 0.000 0.286 193 V C -0.403 175.011 176.094 -1.133 0.000 1.034 193 V CA -0.501 61.443 62.300 -0.593 0.000 0.893 193 V CB 1.347 32.821 31.823 -0.581 0.000 0.982 193 V HN 0.959 nan 8.190 nan 0.000 0.452 194 D N 2.593 122.437 120.400 -0.926 0.000 2.744 194 D HA 0.811 5.451 4.640 0.000 0.000 0.304 194 D C -0.062 176.090 176.300 -0.247 0.000 1.179 194 D CA -0.015 53.401 54.000 -0.972 0.000 1.024 194 D CB 1.851 42.374 40.800 -0.462 0.000 1.453 194 D HN 1.126 nan 8.370 nan 0.000 0.529 195 G N -0.882 108.051 108.800 0.222 0.000 2.423 195 G HA2 0.186 4.146 3.960 0.000 0.000 0.684 195 G HA3 0.186 4.146 3.960 0.000 0.000 0.684 195 G C -3.055 172.088 174.900 0.406 0.000 1.309 195 G CA -0.581 44.678 45.100 0.266 0.000 0.950 195 G HN 0.647 nan 8.290 nan 0.000 0.587 196 P HA 0.290 nan 4.420 nan 0.000 0.274 196 P C 0.889 178.279 177.300 0.150 0.000 1.231 196 P CA -0.116 63.079 63.100 0.158 0.000 0.790 196 P CB 1.082 32.841 31.700 0.098 0.000 0.951 197 E N 1.448 121.677 120.200 0.048 0.000 2.086 197 E HA -0.281 4.069 4.350 0.000 0.000 0.205 197 E C 1.431 178.058 176.600 0.045 0.000 1.027 197 E CA 2.340 58.741 56.400 0.002 0.000 0.830 197 E CB -0.390 29.285 29.700 -0.042 0.000 0.751 197 E HN 0.677 nan 8.360 nan 0.000 0.456 198 N N -0.618 118.107 118.700 0.041 0.000 2.461 198 N HA -0.083 4.657 4.740 0.000 0.000 0.188 198 N C 0.661 176.201 175.510 0.050 0.000 1.134 198 N CA 0.405 53.476 53.050 0.034 0.000 0.878 198 N CB 0.332 38.833 38.487 0.024 0.000 0.972 198 N HN -0.077 nan 8.380 nan 0.000 0.456 199 N N 0.066 118.816 118.700 0.082 0.000 2.581 199 N HA 0.237 4.977 4.740 0.000 0.000 0.274 199 N C -1.202 174.383 175.510 0.125 0.000 1.629 199 N CA -0.259 52.846 53.050 0.092 0.000 0.884 199 N CB 0.663 39.198 38.487 0.081 0.000 1.423 199 N HN 0.371 nan 8.380 nan 0.000 0.507 200 A N 0.321 123.237 122.820 0.159 0.000 2.429 200 A HA 0.490 4.810 4.320 0.000 0.000 0.242 200 A C -0.325 177.296 177.584 0.061 0.000 1.088 200 A CA 0.086 52.237 52.037 0.190 0.000 0.784 200 A CB 0.322 19.551 19.000 0.383 0.000 1.038 200 A HN 0.423 nan 8.150 nan 0.000 0.501 201 L N 0.628 121.826 121.223 -0.042 0.000 2.438 201 L HA 0.569 4.909 4.340 0.000 0.000 0.270 201 L C -0.867 175.906 176.870 -0.161 0.000 0.972 201 L CA -0.356 54.415 54.840 -0.116 0.000 0.831 201 L CB 1.748 43.729 42.059 -0.131 0.000 1.273 201 L HN 0.711 nan 8.230 nan 0.000 0.405 202 L N 5.142 126.303 121.223 -0.103 0.000 2.290 202 L HA 0.462 4.802 4.340 0.000 0.000 0.284 202 L C -0.710 176.121 176.870 -0.065 0.000 1.078 202 L CA 0.079 54.869 54.840 -0.083 0.000 0.815 202 L CB 0.262 42.321 42.059 -0.000 0.000 1.162 202 L HN 0.615 nan 8.230 nan 0.000 0.435 203 K N 6.380 126.746 120.400 -0.056 0.000 2.270 203 K HA 0.570 4.890 4.320 0.000 0.000 0.255 203 K C -1.216 175.417 176.600 0.056 0.000 0.936 203 K CA -0.545 55.749 56.287 0.011 0.000 0.809 203 K CB 2.238 34.755 32.500 0.027 0.000 1.131 203 K HN 0.485 nan 8.250 nan 0.000 0.427 204 I N 2.247 122.869 120.570 0.087 0.000 2.404 204 I HA 0.328 4.498 4.170 0.000 0.000 0.293 204 I C -0.396 175.804 176.117 0.140 0.000 0.992 204 I CA -0.730 60.623 61.300 0.089 0.000 1.149 204 I CB 1.671 39.695 38.000 0.040 0.000 1.315 204 I HN 0.409 nan 8.210 nan 0.000 0.446 205 K N 5.210 125.696 120.400 0.144 0.000 2.345 205 K HA 0.413 4.733 4.320 0.000 0.000 0.255 205 K C -1.862 174.865 176.600 0.211 0.000 0.934 205 K CA -0.677 55.668 56.287 0.096 0.000 0.801 205 K CB 1.689 34.181 32.500 -0.014 0.000 1.137 205 K HN 0.479 nan 8.250 nan 0.000 0.424 206 Y N 3.973 124.283 120.300 0.017 0.000 2.376 206 Y HA 0.333 4.883 4.550 -0.000 0.000 0.326 206 Y C 0.542 176.479 175.900 0.062 0.000 0.970 206 Y CA 0.597 58.703 58.100 0.009 0.000 1.248 206 Y CB 1.120 39.576 38.460 -0.007 0.000 1.117 206 Y HN 0.989 nan 8.280 nan 0.000 0.476 207 G N 4.787 113.506 108.800 -0.135 0.000 2.620 207 G HA2 -0.354 3.606 3.960 0.000 0.000 0.315 207 G HA3 -0.354 3.606 3.960 0.000 0.000 0.315 207 G C 0.918 175.915 174.900 0.161 0.000 1.179 207 G CA 0.864 45.988 45.100 0.039 0.000 0.971 207 G HN 0.519 nan 8.290 nan 0.000 0.544 208 E N 1.405 121.638 120.200 0.055 0.000 2.340 208 E HA 0.419 4.769 4.350 0.000 0.000 0.194 208 E C 1.528 178.069 176.600 -0.098 0.000 0.996 208 E CA 0.796 57.195 56.400 -0.000 0.000 0.869 208 E CB 0.062 29.778 29.700 0.026 0.000 0.835 208 E HN 0.932 nan 8.360 nan 0.000 0.493 209 A N 1.221 124.021 122.820 -0.034 0.000 2.320 209 A HA 0.336 4.656 4.320 0.000 0.000 0.287 209 A C -0.858 176.678 177.584 -0.080 0.000 1.181 209 A CA -0.351 51.685 52.037 -0.001 0.000 0.831 209 A CB -0.186 18.870 19.000 0.094 0.000 1.102 209 A HN -0.020 nan 8.150 nan 0.000 0.513 210 Y N 1.841 122.213 120.300 0.119 0.000 2.402 210 Y HA 0.246 4.796 4.550 0.000 0.000 0.333 210 Y C 1.767 177.719 175.900 0.087 0.000 1.076 210 Y CA 0.948 59.109 58.100 0.101 0.000 1.299 210 Y CB 0.936 39.438 38.460 0.071 0.000 1.197 210 Y HN 0.802 nan 8.280 nan 0.000 0.517 211 T N -2.603 112.058 114.554 0.178 0.000 2.964 211 T HA 0.249 4.599 4.350 0.000 0.000 0.250 211 T C -0.066 174.681 174.700 0.079 0.000 0.982 211 T CA 0.117 62.283 62.100 0.112 0.000 0.959 211 T CB 0.545 69.459 68.868 0.075 0.000 1.141 211 T HN 0.469 nan 8.240 nan 0.000 0.494 212 D N 0.463 120.913 120.400 0.082 0.000 2.671 212 D HA 0.529 5.169 4.640 0.000 0.000 0.273 212 D C -1.435 174.895 176.300 0.049 0.000 1.264 212 D CA -0.024 54.009 54.000 0.055 0.000 0.788 212 D CB 2.151 42.968 40.800 0.029 0.000 1.324 212 D HN 0.365 nan 8.370 nan 0.000 0.424 213 T N -1.860 112.713 114.554 0.032 0.000 2.843 213 T HA 0.668 5.018 4.350 0.000 0.000 0.302 213 T C -1.548 173.169 174.700 0.029 0.000 1.232 213 T CA -0.687 61.403 62.100 -0.017 0.000 1.009 213 T CB 1.585 70.375 68.868 -0.131 0.000 1.254 213 T HN 0.341 nan 8.240 nan 0.000 0.504 214 Y N 0.415 120.613 120.300 -0.169 0.000 2.492 214 Y HA 0.546 5.096 4.550 0.000 0.000 0.346 214 Y C -0.583 175.218 175.900 -0.165 0.000 0.997 214 Y CA -0.821 57.220 58.100 -0.098 0.000 1.025 214 Y CB 1.818 40.264 38.460 -0.023 0.000 1.263 214 Y HN 0.837 nan 8.280 nan 0.000 0.454 215 H N 2.054 120.912 119.070 -0.353 0.000 2.479 215 H HA 0.223 4.779 4.556 -0.000 0.000 0.335 215 H C -0.376 174.936 175.328 -0.028 0.000 1.142 215 H CA -0.497 55.464 56.048 -0.145 0.000 1.234 215 H CB 2.172 31.835 29.762 -0.165 0.000 1.503 215 H HN 0.608 nan 8.280 nan 0.000 0.510 216 S N 2.041 117.822 115.700 0.136 0.000 2.596 216 S HA -0.088 4.382 4.470 0.000 0.000 0.298 216 S C 0.804 175.454 174.600 0.082 0.000 1.255 216 S CA 0.061 58.299 58.200 0.062 0.000 1.083 216 S CB -0.292 62.933 63.200 0.042 0.000 0.837 216 S HN 0.608 nan 8.310 nan 0.000 0.499 217 Y N 3.074 123.439 120.300 0.109 0.000 2.498 217 Y HA 0.612 5.162 4.550 0.000 0.000 0.259 217 Y C 1.490 177.435 175.900 0.076 0.000 1.086 217 Y CA 0.158 58.313 58.100 0.091 0.000 1.287 217 Y CB -0.349 38.198 38.460 0.145 0.000 1.146 217 Y HN 0.607 nan 8.280 nan 0.000 0.523 218 A N 0.304 122.992 122.820 -0.219 0.000 2.431 218 A HA 0.247 4.567 4.320 0.000 0.000 0.239 218 A C 0.412 177.956 177.584 -0.067 0.000 1.230 218 A CA 0.060 52.049 52.037 -0.080 0.000 0.928 218 A CB -0.741 18.189 19.000 -0.116 0.000 1.006 218 A HN 0.503 nan 8.150 nan 0.000 0.520 219 N N -0.061 118.596 118.700 -0.072 0.000 2.725 219 N HA -0.170 4.570 4.740 0.000 0.000 0.249 219 N C -0.509 174.988 175.510 -0.021 0.000 1.103 219 N CA 1.088 54.125 53.050 -0.023 0.000 0.707 219 N CB -1.116 37.373 38.487 0.004 0.000 1.043 219 N HN 0.445 nan 8.380 nan 0.000 0.553 220 N N 0.762 119.435 118.700 -0.045 0.000 2.710 220 N HA 0.289 5.029 4.740 0.000 0.000 0.244 220 N C -0.887 174.610 175.510 -0.021 0.000 1.321 220 N CA -0.422 52.613 53.050 -0.025 0.000 0.758 220 N CB 0.146 38.621 38.487 -0.020 0.000 1.284 220 N HN 0.274 nan 8.380 nan 0.000 0.530 221 I N 1.007 121.587 120.570 0.016 0.000 7.356 221 I HA -0.331 3.839 4.170 0.000 0.000 0.126 221 I C 0.014 176.200 176.117 0.114 0.000 1.829 221 I CA -0.001 61.344 61.300 0.074 0.000 2.068 221 I CB -0.739 37.251 38.000 -0.016 0.000 3.620 221 I HN 0.353 nan 8.210 nan 0.000 0.179 222 L N 5.232 126.530 121.223 0.125 0.000 2.543 222 L HA 0.324 4.664 4.340 0.000 0.000 0.285 222 L C 0.595 177.576 176.870 0.186 0.000 1.236 222 L CA 1.174 56.059 54.840 0.075 0.000 0.871 222 L CB 0.342 42.436 42.059 0.059 0.000 1.121 222 L HN 0.466 nan 8.230 nan 0.000 0.501 223 R N 1.906 122.468 120.500 0.104 0.000 2.629 223 R HA 0.551 4.891 4.340 0.000 0.000 0.266 223 R C -0.968 175.351 176.300 0.032 0.000 1.051 223 R CA -0.372 55.807 56.100 0.131 0.000 0.895 223 R CB 1.938 32.310 30.300 0.120 0.000 1.246 223 R HN 0.792 nan 8.270 nan 0.000 0.459 224 T N -0.833 113.730 114.554 0.015 0.000 2.676 224 T HA 0.199 4.549 4.350 0.000 0.000 0.269 224 T C 0.428 175.087 174.700 -0.068 0.000 0.952 224 T CA -0.366 61.696 62.100 -0.063 0.000 1.040 224 T CB 1.518 70.325 68.868 -0.102 0.000 1.352 224 T HN 0.570 nan 8.240 nan 0.000 0.554 225 Q N 0.080 119.801 119.800 -0.133 0.000 2.170 225 Q HA -0.041 4.299 4.340 0.000 0.000 0.203 225 Q C -0.060 175.860 176.000 -0.133 0.000 0.976 225 Q CA 1.159 56.879 55.803 -0.139 0.000 0.858 225 Q CB 0.048 28.678 28.738 -0.180 0.000 0.907 225 Q HN 0.607 nan 8.270 nan 0.000 0.433 226 E N -0.161 119.927 120.200 -0.186 0.000 2.791 226 E HA -0.178 4.172 4.350 0.000 0.000 0.271 226 E C -0.416 175.942 176.600 -0.404 0.000 1.044 226 E CA 1.199 57.509 56.400 -0.150 0.000 0.814 226 E CB -2.141 27.660 29.700 0.168 0.000 1.400 226 E HN 0.473 nan 8.360 nan 0.000 0.423 227 S N -2.467 112.783 115.700 -0.750 0.000 2.672 227 S HA 0.767 5.237 4.470 0.000 0.000 0.271 227 S C -0.328 173.804 174.600 -0.780 0.000 1.171 227 S CA -0.590 57.157 58.200 -0.756 0.000 0.817 227 S CB 1.912 65.065 63.200 -0.078 0.000 1.150 227 S HN 0.601 nan 8.310 nan 0.000 0.478 228 A N 0.676 123.339 122.820 -0.261 0.000 2.477 228 A HA 0.504 4.824 4.320 0.000 0.000 0.246 228 A C 0.970 178.533 177.584 -0.034 0.000 1.078 228 A CA -0.175 51.845 52.037 -0.028 0.000 0.770 228 A CB -1.421 17.736 19.000 0.263 0.000 1.011 228 A HN 1.585 nan 8.150 nan 0.000 0.494 229 c N 1.870 120.446 118.600 -0.040 0.000 2.560 229 c HA 0.544 5.114 4.570 0.000 0.000 0.334 229 c C 0.254 174.382 174.090 0.064 0.000 1.404 229 c CA -1.299 55.028 56.329 -0.003 0.000 2.410 229 c CB -0.078 42.415 42.510 -0.028 0.000 2.268 229 c HN 0.786 nan 8.230 nan 0.000 0.673 230 N N -0.232 118.512 118.700 0.074 0.000 2.410 230 N HA 0.402 5.142 4.740 0.000 0.000 0.287 230 N C -1.477 174.200 175.510 0.279 0.000 1.044 230 N CA -0.164 52.972 53.050 0.143 0.000 0.881 230 N CB 1.725 40.103 38.487 -0.182 0.000 1.405 230 N HN 0.732 nan 8.380 nan 0.000 0.490 231 c N 2.471 121.258 118.600 0.311 0.000 2.358 231 c HA 0.670 5.240 4.570 0.000 0.000 0.342 231 c C 0.570 174.753 174.090 0.154 0.000 1.234 231 c CA -0.783 55.655 56.329 0.181 0.000 1.969 231 c CB -0.014 42.505 42.510 0.016 0.000 2.346 231 c HN 0.689 nan 8.230 nan 0.000 0.525 232 I N 1.734 122.319 120.570 0.024 0.000 2.586 232 I HA 0.532 4.702 4.170 0.000 0.000 0.288 232 I C 0.725 176.621 176.117 -0.368 0.000 1.147 232 I CA 0.375 61.549 61.300 -0.210 0.000 1.047 232 I CB 1.181 39.166 38.000 -0.026 0.000 1.244 232 I HN 0.955 nan 8.210 nan 0.000 0.429 233 G N 4.780 113.098 108.800 -0.804 0.000 2.361 233 G HA2 -0.110 3.850 3.960 0.000 0.000 0.294 233 G HA3 -0.110 3.850 3.960 0.000 0.000 0.294 233 G C 1.028 175.298 174.900 -1.050 0.000 1.004 233 G CA 0.727 45.388 45.100 -0.731 0.000 0.870 233 G HN 2.023 nan 8.290 nan 0.000 0.510 234 G N -1.456 106.679 108.800 -1.109 0.000 2.254 234 G HA2 -0.262 3.698 3.960 0.000 0.000 0.225 234 G HA3 -0.262 3.698 3.960 0.000 0.000 0.225 234 G C 0.157 174.569 174.900 -0.814 0.000 1.003 234 G CA 0.286 44.405 45.100 -1.635 0.000 0.622 234 G HN 1.010 nan 8.290 nan 0.000 0.507 235 N N 0.810 119.181 118.700 -0.548 0.000 2.414 235 N HA 0.502 5.242 4.740 0.000 0.000 0.256 235 N C -0.365 174.934 175.510 -0.351 0.000 1.029 235 N CA 0.204 52.985 53.050 -0.448 0.000 0.948 235 N CB 1.243 39.505 38.487 -0.374 0.000 1.102 235 N HN 0.300 nan 8.380 nan 0.000 0.496 236 c N 2.940 121.310 118.600 -0.384 0.000 2.303 236 c HA 0.443 5.013 4.570 0.000 0.000 0.326 236 c C -0.166 173.740 174.090 -0.307 0.000 1.285 236 c CA -0.861 55.345 56.329 -0.204 0.000 1.675 236 c CB -1.075 41.352 42.510 -0.137 0.000 2.289 236 c HN 0.565 nan 8.230 nan 0.000 0.512 237 Y N 2.721 123.001 120.300 -0.034 0.000 2.330 237 Y HA 0.674 5.224 4.550 0.000 0.000 0.336 237 Y C 0.015 175.940 175.900 0.041 0.000 1.036 237 Y CA -0.647 57.454 58.100 0.001 0.000 1.125 237 Y CB 1.023 39.468 38.460 -0.025 0.000 1.194 237 Y HN 0.553 nan 8.280 nan 0.000 0.469 238 L N 4.753 126.077 121.223 0.168 0.000 2.408 238 L HA 0.553 4.893 4.340 0.000 0.000 0.268 238 L C -1.095 175.649 176.870 -0.211 0.000 0.986 238 L CA -0.898 53.938 54.840 -0.006 0.000 0.820 238 L CB 1.918 43.911 42.059 -0.110 0.000 1.303 238 L HN 0.711 nan 8.230 nan 0.000 0.411 239 M N 6.258 125.576 119.600 -0.470 0.000 2.233 239 M HA 0.530 5.010 4.480 0.000 0.000 0.355 239 M C -1.127 174.873 176.300 -0.499 0.000 1.191 239 M CA -0.535 54.167 55.300 -0.997 0.000 1.101 239 M CB 0.902 32.967 32.600 -0.892 0.000 1.592 239 M HN 0.703 nan 8.290 nan 0.000 0.461 240 I N 1.177 121.480 120.570 -0.444 0.000 2.730 240 I HA 0.741 4.911 4.170 0.000 0.000 0.298 240 I C -0.851 175.227 176.117 -0.065 0.000 1.089 240 I CA -0.476 60.712 61.300 -0.188 0.000 1.041 240 I CB 2.485 40.408 38.000 -0.128 0.000 1.235 240 I HN 0.609 nan 8.210 nan 0.000 0.423 241 T N 1.768 116.329 114.554 0.012 0.000 2.865 241 T HA 0.546 4.896 4.350 0.000 0.000 0.294 241 T C -1.998 172.685 174.700 -0.028 0.000 1.119 241 T CA -0.235 61.902 62.100 0.063 0.000 1.007 241 T CB 1.751 70.607 68.868 -0.020 0.000 1.225 241 T HN 0.887 nan 8.240 nan 0.000 0.515 242 D N -0.631 119.692 120.400 -0.128 0.000 2.878 242 D HA 0.596 5.236 4.640 0.000 0.000 0.211 242 D C -0.534 175.653 176.300 -0.188 0.000 1.271 242 D CA 0.682 54.503 54.000 -0.299 0.000 0.845 242 D CB 1.604 41.867 40.800 -0.894 0.000 1.679 242 D HN 1.069 nan 8.370 nan 0.000 0.536 243 G N 0.715 109.446 108.800 -0.115 0.000 2.361 243 G HA2 0.344 4.304 3.960 0.000 0.000 0.305 243 G HA3 0.344 4.304 3.960 0.000 0.000 0.305 243 G C -0.902 173.992 174.900 -0.010 0.000 1.367 243 G CA -0.247 44.821 45.100 -0.054 0.000 0.951 243 G HN 0.473 nan 8.290 nan 0.000 0.615 244 S N -0.416 115.301 115.700 0.029 0.000 2.552 244 S HA 0.415 4.885 4.470 0.000 0.000 0.289 244 S C 1.878 176.548 174.600 0.117 0.000 1.304 244 S CA 1.007 59.239 58.200 0.053 0.000 1.063 244 S CB 0.739 63.973 63.200 0.056 0.000 0.848 244 S HN 2.070 nan 8.310 nan 0.000 0.499 245 A N 4.139 127.015 122.820 0.093 0.000 2.070 245 A HA 0.025 4.345 4.320 0.000 0.000 0.220 245 A C 1.922 179.529 177.584 0.038 0.000 1.159 245 A CA 1.612 53.723 52.037 0.123 0.000 0.656 245 A CB -0.326 18.705 19.000 0.053 0.000 0.800 245 A HN 0.758 nan 8.150 nan 0.000 0.453 246 S N -1.460 114.233 115.700 -0.013 0.000 2.593 246 S HA 0.469 4.939 4.470 0.000 0.000 0.236 246 S C 0.717 175.231 174.600 -0.143 0.000 0.991 246 S CA 0.136 58.260 58.200 -0.126 0.000 0.963 246 S CB 0.549 63.693 63.200 -0.094 0.000 0.865 246 S HN 0.811 nan 8.310 nan 0.000 0.488 247 G N 0.961 109.764 108.800 0.005 0.000 3.137 247 G HA2 0.517 4.477 3.960 0.000 0.000 0.196 247 G HA3 0.517 4.477 3.960 0.000 0.000 0.196 247 G C -1.113 173.991 174.900 0.341 0.000 1.135 247 G CA -0.646 44.528 45.100 0.123 0.000 0.803 247 G HN 0.144 nan 8.290 nan 0.000 0.619 248 I N 1.990 122.735 120.570 0.293 0.000 2.452 248 I HA 0.321 4.491 4.170 0.000 0.000 0.287 248 I C -0.191 175.982 176.117 0.094 0.000 1.079 248 I CA 0.117 61.571 61.300 0.256 0.000 1.387 248 I CB 0.456 38.553 38.000 0.162 0.000 1.404 248 I HN 0.100 nan 8.210 nan 0.000 0.522 249 S N 5.751 121.399 115.700 -0.087 0.000 2.395 249 S HA 0.207 4.677 4.470 0.000 0.000 0.207 249 S C 0.001 174.541 174.600 -0.101 0.000 1.454 249 S CA -0.724 57.343 58.200 -0.222 0.000 1.211 249 S CB 0.571 63.448 63.200 -0.539 0.000 1.093 249 S HN 0.552 nan 8.310 nan 0.000 0.472 250 E N 2.482 122.722 120.200 0.067 0.000 2.166 250 E HA 0.186 4.536 4.350 0.000 0.000 0.279 250 E C 0.511 177.229 176.600 0.196 0.000 1.095 250 E CA -0.484 55.995 56.400 0.132 0.000 0.888 250 E CB 0.221 30.021 29.700 0.166 0.000 1.041 250 E HN 0.786 nan 8.360 nan 0.000 0.414 251 C N 3.554 122.925 119.300 0.119 0.000 2.520 251 C HA 0.612 5.072 4.460 0.000 0.000 0.376 251 C C 0.227 175.262 174.990 0.074 0.000 1.268 251 C CA -0.771 58.301 59.018 0.090 0.000 2.414 251 C CB 0.367 28.097 27.740 -0.017 0.000 2.521 251 C HN 0.807 nan 8.230 nan 0.000 0.618 252 R N 0.218 120.697 120.500 -0.035 0.000 2.912 252 R HA 0.722 5.062 4.340 0.000 0.000 0.262 252 R C -1.571 174.565 176.300 -0.273 0.000 1.057 252 R CA -0.467 55.571 56.100 -0.104 0.000 0.981 252 R CB 1.542 31.693 30.300 -0.248 0.000 1.201 252 R HN 0.735 nan 8.270 nan 0.000 0.484 253 F N 0.983 120.810 119.950 -0.204 0.000 2.520 253 F HA 0.451 4.978 4.527 0.000 0.000 0.322 253 F C -0.306 175.341 175.800 -0.255 0.000 1.103 253 F CA -0.764 57.133 58.000 -0.171 0.000 0.926 253 F CB 1.493 40.448 39.000 -0.075 0.000 1.154 253 F HN 0.009 nan 8.300 nan 0.000 0.453 254 L N 3.540 124.692 121.223 -0.119 0.000 2.295 254 L HA 0.440 4.780 4.340 0.000 0.000 0.285 254 L C -0.192 176.585 176.870 -0.155 0.000 1.035 254 L CA -0.792 53.922 54.840 -0.211 0.000 0.806 254 L CB 1.601 43.471 42.059 -0.315 0.000 1.214 254 L HN 0.523 nan 8.230 nan 0.000 0.426 255 K N 4.675 124.937 120.400 -0.230 0.000 2.264 255 K HA 0.550 4.870 4.320 0.000 0.000 0.277 255 K C -1.064 175.324 176.600 -0.355 0.000 1.067 255 K CA -0.412 55.614 56.287 -0.434 0.000 0.900 255 K CB 0.678 32.945 32.500 -0.388 0.000 1.124 255 K HN 0.490 nan 8.250 nan 0.000 0.469 256 I N 4.067 124.410 120.570 -0.378 0.000 2.406 256 I HA 0.397 4.567 4.170 0.000 0.000 0.290 256 I C -0.236 175.684 176.117 -0.328 0.000 0.999 256 I CA -0.826 60.303 61.300 -0.285 0.000 1.124 256 I CB 1.860 39.731 38.000 -0.215 0.000 1.289 256 I HN 0.445 nan 8.210 nan 0.000 0.441 257 R N 5.288 125.600 120.500 -0.313 0.000 2.439 257 R HA 0.320 4.660 4.340 0.000 0.000 0.310 257 R C -0.359 175.694 176.300 -0.412 0.000 0.955 257 R CA -0.359 55.524 56.100 -0.362 0.000 0.853 257 R CB 0.935 31.041 30.300 -0.323 0.000 1.171 257 R HN 0.709 nan 8.270 nan 0.000 0.449 258 E N 2.632 122.478 120.200 -0.590 0.000 2.403 258 E HA -0.290 4.061 4.350 0.000 0.000 0.241 258 E C 0.483 176.449 176.600 -1.057 0.000 1.201 258 E CA 0.857 56.561 56.400 -1.160 0.000 0.721 258 E CB -1.002 28.384 29.700 -0.523 0.000 1.245 258 E HN 1.162 nan 8.360 nan 0.000 0.392 259 G N -0.277 108.113 108.800 -0.684 0.000 2.194 259 G HA2 -0.322 3.638 3.960 0.000 0.000 0.236 259 G HA3 -0.322 3.638 3.960 0.000 0.000 0.236 259 G C 0.188 174.993 174.900 -0.159 0.000 0.987 259 G CA 0.209 45.133 45.100 -0.293 0.000 0.635 259 G HN 0.246 nan 8.290 nan 0.000 0.520 260 R N -0.184 120.199 120.500 -0.195 0.000 2.562 260 R HA 0.639 4.979 4.340 0.000 0.000 0.298 260 R C 0.163 176.389 176.300 -0.124 0.000 0.961 260 R CA -0.892 55.139 56.100 -0.116 0.000 0.881 260 R CB 1.406 31.649 30.300 -0.095 0.000 1.159 260 R HN 0.230 nan 8.270 nan 0.000 0.450 261 I N 5.208 125.733 120.570 -0.076 0.000 2.452 261 I HA 0.025 4.195 4.170 0.000 0.000 0.287 261 I C 1.452 177.525 176.117 -0.072 0.000 1.079 261 I CA 0.402 61.652 61.300 -0.083 0.000 1.387 261 I CB 0.616 38.605 38.000 -0.019 0.000 1.404 261 I HN 0.706 nan 8.210 nan 0.000 0.522 262 I N 2.555 123.058 120.570 -0.111 0.000 4.181 262 I HA 0.395 4.565 4.170 0.000 0.000 0.331 262 I C 0.430 176.501 176.117 -0.077 0.000 1.312 262 I CA -0.028 61.218 61.300 -0.090 0.000 1.146 262 I CB 0.234 38.164 38.000 -0.116 0.000 1.074 262 I HN 0.420 nan 8.210 nan 0.000 0.402 263 K N 1.662 122.002 120.400 -0.100 0.000 2.557 263 K HA 0.423 4.743 4.320 0.000 0.000 0.261 263 K C -1.391 175.127 176.600 -0.136 0.000 0.932 263 K CA -0.465 55.770 56.287 -0.086 0.000 0.829 263 K CB 2.322 34.781 32.500 -0.069 0.000 1.358 263 K HN 0.103 nan 8.250 nan 0.000 0.430 264 E N 3.515 123.612 120.200 -0.171 0.000 2.156 264 E HA 0.329 4.679 4.350 0.000 0.000 0.279 264 E C -0.703 175.570 176.600 -0.544 0.000 0.965 264 E CA -0.510 55.650 56.400 -0.400 0.000 0.789 264 E CB 1.628 31.037 29.700 -0.485 0.000 1.098 264 E HN 0.342 nan 8.360 nan 0.000 0.397 265 I N 3.805 124.095 120.570 -0.465 0.000 2.330 265 I HA 0.244 4.414 4.170 0.000 0.000 0.289 265 I C -0.844 175.047 176.117 -0.376 0.000 1.001 265 I CA -0.674 60.447 61.300 -0.300 0.000 1.193 265 I CB 0.535 38.507 38.000 -0.046 0.000 1.345 265 I HN 0.388 nan 8.210 nan 0.000 0.461 266 F N 7.033 127.009 119.950 0.043 0.000 2.361 266 F HA 0.455 4.982 4.527 -0.000 0.000 0.364 266 F C -2.016 173.812 175.800 0.046 0.000 1.120 266 F CA -2.493 55.526 58.000 0.030 0.000 1.102 266 F CB 0.226 39.224 39.000 -0.003 0.000 1.183 266 F HN 0.230 nan 8.300 nan 0.000 0.476 267 P HA 0.213 nan 4.420 nan 0.000 0.272 267 P C -0.194 177.181 177.300 0.125 0.000 1.223 267 P CA -0.293 62.901 63.100 0.156 0.000 0.784 267 P CB 0.784 32.598 31.700 0.191 0.000 0.923 268 T N -1.503 113.101 114.554 0.082 0.000 2.949 268 T HA 0.747 5.097 4.350 0.000 0.000 0.287 268 T C 0.476 175.179 174.700 0.006 0.000 1.034 268 T CA -0.002 62.125 62.100 0.045 0.000 1.018 268 T CB 1.573 70.462 68.868 0.034 0.000 1.135 268 T HN 0.736 nan 8.240 nan 0.000 0.532 269 G N 1.039 109.822 108.800 -0.028 0.000 2.578 269 G HA2 -0.136 3.824 3.960 0.000 0.000 0.232 269 G HA3 -0.136 3.824 3.960 0.000 0.000 0.232 269 G C -0.381 174.475 174.900 -0.073 0.000 1.176 269 G CA -0.342 44.709 45.100 -0.083 0.000 0.968 269 G HN 0.879 nan 8.290 nan 0.000 0.583 270 R N 1.573 122.011 120.500 -0.104 0.000 2.308 270 R HA 0.409 4.749 4.340 0.000 0.000 0.325 270 R C 1.172 177.466 176.300 -0.010 0.000 1.161 270 R CA 0.764 56.820 56.100 -0.074 0.000 1.022 270 R CB -0.050 30.186 30.300 -0.107 0.000 1.091 270 R HN 1.311 nan 8.270 nan 0.000 0.497 271 V N 1.310 121.230 119.914 0.009 0.000 3.398 271 V HA 0.189 4.309 4.120 0.000 0.000 0.298 271 V C 1.895 178.030 176.094 0.067 0.000 1.496 271 V CA -0.266 62.066 62.300 0.053 0.000 1.044 271 V CB 0.137 31.995 31.823 0.059 0.000 0.880 271 V HN 0.471 nan 8.190 nan 0.000 0.443 272 K N 1.094 121.520 120.400 0.044 0.000 2.052 272 K HA -0.242 4.078 4.320 0.000 0.000 0.215 272 K C 0.619 177.357 176.600 0.230 0.000 1.053 272 K CA 2.438 58.760 56.287 0.057 0.000 0.934 272 K CB -0.160 32.283 32.500 -0.095 0.000 0.717 272 K HN 0.787 nan 8.250 nan 0.000 0.450 273 H N -1.155 118.013 119.070 0.165 0.000 3.224 273 H HA 0.229 4.785 4.556 -0.000 0.000 0.331 273 H C -1.859 173.544 175.328 0.126 0.000 1.002 273 H CA -0.592 55.568 56.048 0.186 0.000 1.473 273 H CB 1.646 31.574 29.762 0.276 0.000 1.830 273 H HN -0.039 nan 8.280 nan 0.000 0.485 274 T N 5.075 119.676 114.554 0.078 0.000 2.937 274 T HA 0.330 4.680 4.350 0.000 0.000 0.297 274 T C -0.979 173.738 174.700 0.028 0.000 0.991 274 T CA -0.977 61.192 62.100 0.115 0.000 0.990 274 T CB 1.517 70.446 68.868 0.102 0.000 0.991 274 T HN 0.729 nan 8.240 nan 0.000 0.440 275 E N 1.181 121.430 120.200 0.082 0.000 2.446 275 E HA 0.545 4.895 4.350 0.000 0.000 0.276 275 E C -1.038 175.575 176.600 0.022 0.000 0.969 275 E CA -1.191 55.228 56.400 0.032 0.000 0.800 275 E CB 1.273 31.010 29.700 0.061 0.000 1.341 275 E HN 0.512 nan 8.360 nan 0.000 0.460 276 E N -0.487 119.708 120.200 -0.008 0.000 2.297 276 E HA -0.193 4.157 4.350 0.000 0.000 0.228 276 E C -0.768 175.820 176.600 -0.021 0.000 1.213 276 E CA 0.432 56.812 56.400 -0.033 0.000 0.712 276 E CB -1.861 27.789 29.700 -0.083 0.000 1.202 276 E HN 0.465 nan 8.360 nan 0.000 0.376 277 c N 0.998 119.590 118.600 -0.013 0.000 2.634 277 c HA 0.090 4.660 4.570 0.000 0.000 0.418 277 c C 1.254 175.379 174.090 0.058 0.000 1.373 277 c CA 0.093 56.442 56.329 0.034 0.000 1.756 277 c CB -0.153 42.391 42.510 0.055 0.000 2.589 277 c HN 0.253 nan 8.230 nan 0.000 0.602 278 T N 4.091 118.717 114.554 0.121 0.000 2.738 278 T HA 0.357 4.707 4.350 0.000 0.000 0.298 278 T C -0.048 174.798 174.700 0.243 0.000 0.962 278 T CA -0.258 61.956 62.100 0.190 0.000 0.972 278 T CB 0.106 69.135 68.868 0.268 0.000 0.928 278 T HN 0.786 nan 8.240 nan 0.000 0.474 279 c N 2.738 121.439 118.600 0.168 0.000 2.454 279 c HA 1.029 5.599 4.570 0.000 0.000 0.336 279 c C 0.984 175.112 174.090 0.064 0.000 1.189 279 c CA -0.605 55.803 56.329 0.132 0.000 1.877 279 c CB 1.134 43.689 42.510 0.076 0.000 2.348 279 c HN 1.096 nan 8.230 nan 0.000 0.508 280 G N 0.038 108.848 108.800 0.017 0.000 2.646 280 G HA2 0.628 4.589 3.960 0.000 0.000 0.291 280 G HA3 0.628 4.589 3.960 0.000 0.000 0.291 280 G C -1.614 173.114 174.900 -0.287 0.000 1.445 280 G CA -0.496 44.587 45.100 -0.029 0.000 0.814 280 G HN 0.435 nan 8.290 nan 0.000 0.495 281 F N 1.300 121.145 119.950 -0.175 0.000 2.472 281 F HA 0.467 4.994 4.527 0.000 0.000 0.364 281 F C 1.493 176.863 175.800 -0.717 0.000 1.090 281 F CA 0.392 58.201 58.000 -0.318 0.000 1.188 281 F CB 1.917 40.831 39.000 -0.143 0.000 1.105 281 F HN 0.580 nan 8.300 nan 0.000 0.536 282 A N 2.399 124.885 122.820 -0.557 0.000 1.975 282 A HA 0.222 4.542 4.320 0.000 0.000 0.215 282 A C 0.844 178.367 177.584 -0.102 0.000 1.170 282 A CA 1.196 52.960 52.037 -0.456 0.000 0.656 282 A CB -0.215 18.678 19.000 -0.179 0.000 0.821 282 A HN 0.695 nan 8.150 nan 0.000 0.449 283 S N -2.998 112.695 115.700 -0.012 0.000 2.724 283 S HA 0.273 4.743 4.470 0.000 0.000 0.278 283 S C -0.004 174.632 174.600 0.060 0.000 1.190 283 S CA -0.336 57.876 58.200 0.020 0.000 0.860 283 S CB 0.185 63.389 63.200 0.008 0.000 1.206 283 S HN 0.040 nan 8.310 nan 0.000 0.507 284 N N 0.658 119.362 118.700 0.007 0.000 2.453 284 N HA 0.015 4.755 4.740 0.000 0.000 0.183 284 N C 1.191 176.731 175.510 0.049 0.000 1.041 284 N CA 0.924 53.973 53.050 -0.002 0.000 0.900 284 N CB -0.239 38.228 38.487 -0.032 0.000 0.961 284 N HN 0.668 nan 8.380 nan 0.000 0.443 285 K N -0.422 119.999 120.400 0.035 0.000 2.276 285 K HA 0.070 4.390 4.320 0.000 0.000 0.198 285 K C -0.339 176.252 176.600 -0.014 0.000 1.052 285 K CA 0.682 56.975 56.287 0.010 0.000 0.984 285 K CB 0.498 32.995 32.500 -0.005 0.000 0.836 285 K HN -0.111 nan 8.250 nan 0.000 0.490 286 T N 0.917 115.470 114.554 -0.002 0.000 2.886 286 T HA 0.453 4.803 4.350 0.000 0.000 0.292 286 T C -0.715 173.905 174.700 -0.133 0.000 1.012 286 T CA -0.622 61.431 62.100 -0.079 0.000 0.982 286 T CB 1.965 70.794 68.868 -0.065 0.000 1.018 286 T HN 0.013 nan 8.240 nan 0.000 0.451 287 I N 2.573 122.979 120.570 -0.274 0.000 2.404 287 I HA 0.433 4.603 4.170 0.000 0.000 0.293 287 I C 0.078 176.050 176.117 -0.242 0.000 0.992 287 I CA -0.657 60.406 61.300 -0.395 0.000 1.149 287 I CB 1.741 39.384 38.000 -0.595 0.000 1.315 287 I HN 0.571 nan 8.210 nan 0.000 0.446 288 E N 4.696 124.846 120.200 -0.084 0.000 2.277 288 E HA 0.629 4.979 4.350 0.000 0.000 0.266 288 E C -1.578 175.048 176.600 0.044 0.000 0.901 288 E CA -0.697 55.692 56.400 -0.018 0.000 0.782 288 E CB 2.481 32.348 29.700 0.277 0.000 1.228 288 E HN 0.481 nan 8.360 nan 0.000 0.424 289 c N 1.516 119.932 118.600 -0.306 0.000 2.609 289 c HA 0.764 5.335 4.570 0.000 0.000 0.313 289 c C -0.332 173.463 174.090 -0.492 0.000 1.175 289 c CA -0.835 55.411 56.329 -0.138 0.000 1.434 289 c CB 0.961 43.496 42.510 0.043 0.000 2.005 289 c HN 0.789 nan 8.230 nan 0.000 0.471 290 A N 1.733 124.413 122.820 -0.234 0.000 2.258 290 A HA 0.768 5.088 4.320 0.000 0.000 0.316 290 A C -0.180 177.414 177.584 0.017 0.000 1.279 290 A CA -0.178 51.755 52.037 -0.173 0.000 0.876 290 A CB 0.042 18.944 19.000 -0.165 0.000 1.170 290 A HN 1.004 nan 8.150 nan 0.000 0.520 291 c N 0.851 119.475 118.600 0.040 0.000 2.871 291 c HA 0.811 5.381 4.570 0.000 0.000 0.351 291 c C 0.389 174.516 174.090 0.062 0.000 1.338 291 c CA -0.866 55.498 56.329 0.059 0.000 1.686 291 c CB 1.433 43.987 42.510 0.074 0.000 2.135 291 c HN 0.944 nan 8.230 nan 0.000 0.476 292 R N 1.234 121.771 120.500 0.063 0.000 2.343 292 R HA 0.397 4.737 4.340 0.000 0.000 0.320 292 R C -1.460 174.918 176.300 0.129 0.000 0.956 292 R CA -0.027 56.108 56.100 0.058 0.000 0.836 292 R CB 0.709 31.020 30.300 0.017 0.000 1.151 292 R HN 0.839 nan 8.270 nan 0.000 0.450 293 D N 3.076 123.522 120.400 0.077 0.000 2.329 293 D HA 0.078 4.718 4.640 0.000 0.000 0.232 293 D C -0.272 175.902 176.300 -0.211 0.000 1.088 293 D CA -0.269 53.750 54.000 0.031 0.000 0.835 293 D CB 1.538 42.371 40.800 0.055 0.000 1.078 293 D HN 0.648 nan 8.370 nan 0.000 0.495 294 N N 1.537 119.898 118.700 -0.564 0.000 2.280 294 N HA 0.046 4.786 4.740 0.000 0.000 0.192 294 N C 0.470 175.669 175.510 -0.517 0.000 1.109 294 N CA 0.270 53.075 53.050 -0.409 0.000 0.855 294 N CB 0.591 38.958 38.487 -0.200 0.000 0.974 294 N HN 0.159 nan 8.380 nan 0.000 0.482 295 S N -1.391 113.844 115.700 -0.776 0.000 2.891 295 S HA 0.167 4.638 4.470 0.000 0.000 0.247 295 S C 0.757 174.952 174.600 -0.675 0.000 1.063 295 S CA 0.029 57.744 58.200 -0.808 0.000 0.857 295 S CB -0.096 62.319 63.200 -1.308 0.000 0.800 295 S HN 0.266 nan 8.310 nan 0.000 0.540 296 Y N 1.602 121.802 120.300 -0.167 0.000 2.524 296 Y HA 0.449 4.999 4.550 0.000 0.000 0.270 296 Y C 1.198 177.034 175.900 -0.106 0.000 1.094 296 Y CA 0.213 58.252 58.100 -0.102 0.000 1.276 296 Y CB 0.229 38.651 38.460 -0.062 0.000 1.130 296 Y HN 0.197 nan 8.280 nan 0.000 0.536 297 T N -1.286 113.270 114.554 0.002 0.000 2.868 297 T HA 0.659 5.010 4.350 0.000 0.000 0.306 297 T C 0.114 174.760 174.700 -0.091 0.000 1.224 297 T CA -0.133 61.936 62.100 -0.052 0.000 1.012 297 T CB 1.538 70.388 68.868 -0.030 0.000 1.221 297 T HN 0.005 nan 8.240 nan 0.000 0.499 298 A N 2.309 125.040 122.820 -0.148 0.000 2.308 298 A HA 0.369 4.689 4.320 0.000 0.000 0.217 298 A C 0.717 178.248 177.584 -0.088 0.000 1.216 298 A CA 0.094 52.055 52.037 -0.127 0.000 0.864 298 A CB -0.151 18.753 19.000 -0.160 0.000 0.902 298 A HN 0.689 nan 8.150 nan 0.000 0.499 299 K N 1.060 121.394 120.400 -0.110 0.000 2.326 299 K HA 0.269 4.589 4.320 0.000 0.000 0.275 299 K C -0.339 176.275 176.600 0.023 0.000 1.018 299 K CA -0.259 56.027 56.287 -0.001 0.000 0.962 299 K CB 0.746 33.244 32.500 -0.003 0.000 0.953 299 K HN 0.241 nan 8.250 nan 0.000 0.475 300 R N 3.165 123.691 120.500 0.043 0.000 2.267 300 R HA 0.150 4.490 4.340 0.000 0.000 0.319 300 R C -2.338 174.040 176.300 0.131 0.000 1.067 300 R CA -1.955 54.187 56.100 0.069 0.000 0.936 300 R CB 0.345 30.679 30.300 0.056 0.000 1.006 300 R HN 0.363 nan 8.270 nan 0.000 0.452 301 P HA -0.096 nan 4.420 nan 0.000 0.264 301 P C -0.982 176.470 177.300 0.252 0.000 1.183 301 P CA 0.520 63.726 63.100 0.177 0.000 0.763 301 P CB 0.266 32.054 31.700 0.148 0.000 0.807 302 F N 4.140 124.214 119.950 0.207 0.000 2.499 302 F HA 0.354 4.882 4.527 0.000 0.000 0.333 302 F C -0.756 175.289 175.800 0.409 0.000 1.138 302 F CA -0.822 57.333 58.000 0.258 0.000 0.945 302 F CB 1.101 40.259 39.000 0.263 0.000 1.181 302 F HN -0.040 nan 8.300 nan 0.000 0.435 303 V N 5.969 125.879 119.914 -0.007 0.000 2.509 303 V HA 0.352 4.472 4.120 0.000 0.000 0.284 303 V C -0.408 175.680 176.094 -0.011 0.000 1.047 303 V CA -0.709 61.647 62.300 0.095 0.000 0.952 303 V CB 1.515 33.363 31.823 0.042 0.000 0.988 303 V HN 0.587 nan 8.190 nan 0.000 0.469 304 K N 4.989 125.480 120.400 0.152 0.000 2.507 304 K HA 0.506 4.826 4.320 0.000 0.000 0.253 304 K C -1.138 175.417 176.600 -0.075 0.000 0.969 304 K CA -0.437 55.854 56.287 0.006 0.000 0.908 304 K CB 1.842 34.322 32.500 -0.033 0.000 1.127 304 K HN 0.532 nan 8.250 nan 0.000 0.437 305 L N 3.730 124.810 121.223 -0.238 0.000 2.265 305 L HA 0.308 4.648 4.340 0.000 0.000 0.289 305 L C -0.565 176.132 176.870 -0.288 0.000 1.033 305 L CA -0.629 54.001 54.840 -0.350 0.000 0.814 305 L CB 0.770 42.446 42.059 -0.639 0.000 1.203 305 L HN 0.575 nan 8.230 nan 0.000 0.423 306 N N 4.003 122.584 118.700 -0.199 0.000 2.411 306 N HA 0.030 4.770 4.740 0.000 0.000 0.259 306 N C 0.739 176.127 175.510 -0.204 0.000 1.103 306 N CA -0.210 52.747 53.050 -0.154 0.000 0.954 306 N CB 1.782 40.225 38.487 -0.073 0.000 1.085 306 N HN 0.576 nan 8.380 nan 0.000 0.485 307 V N 1.267 121.040 119.914 -0.234 0.000 3.306 307 V HA 0.087 4.207 4.120 0.000 0.000 0.264 307 V C 1.376 177.450 176.094 -0.033 0.000 1.149 307 V CA 1.064 63.209 62.300 -0.260 0.000 1.143 307 V CB -0.431 31.212 31.823 -0.301 0.000 0.767 307 V HN 0.540 nan 8.190 nan 0.000 0.476 308 E N 1.655 121.840 120.200 -0.025 0.000 2.075 308 E HA -0.055 4.295 4.350 0.000 0.000 0.190 308 E C 2.283 178.889 176.600 0.011 0.000 0.969 308 E CA 1.460 57.865 56.400 0.009 0.000 0.815 308 E CB -0.071 29.632 29.700 0.005 0.000 0.776 308 E HN 0.826 nan 8.360 nan 0.000 0.457 309 T N -1.786 112.766 114.554 -0.004 0.000 3.065 309 T HA 0.001 4.351 4.350 0.000 0.000 0.252 309 T C 0.164 174.868 174.700 0.007 0.000 1.099 309 T CA 0.190 62.292 62.100 0.004 0.000 1.063 309 T CB 0.092 68.962 68.868 0.003 0.000 0.948 309 T HN -0.108 nan 8.240 nan 0.000 0.506 310 D N 2.286 122.682 120.400 -0.006 0.000 2.699 310 D HA -0.115 4.525 4.640 0.000 0.000 0.239 310 D C -0.128 176.164 176.300 -0.013 0.000 1.136 310 D CA 1.460 55.464 54.000 0.007 0.000 0.668 310 D CB -1.743 39.097 40.800 0.067 0.000 1.060 310 D HN 0.815 nan 8.370 nan 0.000 0.429 311 T N -2.802 111.727 114.554 -0.042 0.000 2.841 311 T HA 0.805 5.155 4.350 0.000 0.000 0.283 311 T C -0.147 174.513 174.700 -0.065 0.000 1.000 311 T CA -0.431 61.655 62.100 -0.023 0.000 0.977 311 T CB 2.633 71.506 68.868 0.008 0.000 0.979 311 T HN 0.292 nan 8.240 nan 0.000 0.446 312 A N 2.097 124.889 122.820 -0.046 0.000 2.374 312 A HA 0.828 5.148 4.320 0.000 0.000 0.317 312 A C -0.480 177.130 177.584 0.043 0.000 1.094 312 A CA -0.831 51.165 52.037 -0.068 0.000 0.765 312 A CB 1.506 20.394 19.000 -0.186 0.000 1.268 312 A HN 0.957 nan 8.150 nan 0.000 0.438 313 E N 1.263 121.532 120.200 0.114 0.000 2.293 313 E HA 0.649 4.999 4.350 0.000 0.000 0.270 313 E C -1.710 175.037 176.600 0.244 0.000 0.879 313 E CA -0.490 56.010 56.400 0.168 0.000 0.756 313 E CB 1.580 31.429 29.700 0.248 0.000 1.208 313 E HN 0.605 nan 8.360 nan 0.000 0.428 314 I N 3.776 124.392 120.570 0.076 0.000 2.466 314 I HA 0.522 4.692 4.170 0.000 0.000 0.289 314 I C -0.274 175.710 176.117 -0.222 0.000 1.026 314 I CA -0.742 60.612 61.300 0.090 0.000 1.078 314 I CB 1.704 39.772 38.000 0.112 0.000 1.249 314 I HN 0.338 nan 8.210 nan 0.000 0.429 315 R N 5.237 125.510 120.500 -0.378 0.000 2.836 315 R HA 0.673 5.013 4.340 0.000 0.000 0.269 315 R C -1.186 175.042 176.300 -0.120 0.000 1.010 315 R CA -1.172 54.588 56.100 -0.566 0.000 0.930 315 R CB 2.203 31.730 30.300 -1.289 0.000 1.218 315 R HN 0.432 nan 8.270 nan 0.000 0.473 316 L N 2.142 123.325 121.223 -0.067 0.000 2.426 316 L HA 0.225 4.565 4.340 0.000 0.000 0.271 316 L C 0.701 177.652 176.870 0.136 0.000 1.169 316 L CA -0.028 54.849 54.840 0.062 0.000 0.836 316 L CB 0.270 42.337 42.059 0.013 0.000 1.112 316 L HN 0.408 nan 8.230 nan 0.000 0.465 317 M N 1.886 121.580 119.600 0.156 0.000 2.261 317 M HA -0.119 4.361 4.480 0.000 0.000 0.350 317 M C 1.021 177.335 176.300 0.022 0.000 1.343 317 M CA 0.229 55.554 55.300 0.042 0.000 1.003 317 M CB 0.433 32.999 32.600 -0.057 0.000 1.848 317 M HN 0.793 nan 8.290 nan 0.000 0.456 318 c N 2.339 120.933 118.600 -0.010 0.000 2.563 318 c HA 0.019 4.589 4.570 0.000 0.000 0.268 318 c C 1.644 175.721 174.090 -0.021 0.000 1.365 318 c CA 0.330 56.661 56.329 0.004 0.000 1.754 318 c CB -0.379 42.132 42.510 0.002 0.000 1.932 318 c HN 0.902 nan 8.230 nan 0.000 0.536 319 T N 1.027 115.518 114.554 -0.106 0.000 2.906 319 T HA -0.014 4.336 4.350 0.000 0.000 0.320 319 T C 1.164 175.710 174.700 -0.257 0.000 1.088 319 T CA 0.671 62.657 62.100 -0.189 0.000 1.120 319 T CB 0.528 69.223 68.868 -0.288 0.000 1.000 319 T HN 0.758 nan 8.240 nan 0.000 0.550 320 E N 1.455 121.441 120.200 -0.358 0.000 2.435 320 E HA 0.029 4.379 4.350 0.000 0.000 0.195 320 E C 0.420 176.381 176.600 -1.064 0.000 1.029 320 E CA 0.231 56.242 56.400 -0.647 0.000 0.865 320 E CB -0.069 29.418 29.700 -0.356 0.000 0.833 320 E HN 0.480 nan 8.360 nan 0.000 0.510 321 T N 2.473 116.620 114.554 -0.679 0.000 3.688 321 T HA 0.093 4.443 4.350 0.000 0.000 0.307 321 T C -0.903 173.464 174.700 -0.556 0.000 1.382 321 T CA -0.426 61.307 62.100 -0.611 0.000 1.136 321 T CB -0.742 67.819 68.868 -0.511 0.000 1.207 321 T HN 0.088 nan 8.240 nan 0.000 0.854 322 Y N 1.511 121.683 120.300 -0.213 0.000 2.632 322 Y HA 0.097 4.647 4.550 0.000 0.000 0.329 322 Y C 1.276 177.054 175.900 -0.204 0.000 1.174 322 Y CA -1.056 56.933 58.100 -0.184 0.000 1.469 322 Y CB -0.053 38.334 38.460 -0.123 0.000 1.242 322 Y HN 0.454 nan 8.280 nan 0.000 0.540 323 L N 1.290 122.480 121.223 -0.056 0.000 2.567 323 L HA 0.106 4.446 4.340 0.000 0.000 0.225 323 L C 0.633 177.488 176.870 -0.024 0.000 1.119 323 L CA 0.111 54.892 54.840 -0.098 0.000 0.871 323 L CB -0.029 41.956 42.059 -0.123 0.000 1.036 323 L HN 0.580 nan 8.230 nan 0.000 0.459 324 D N 0.210 120.609 120.400 -0.002 0.000 2.358 324 D HA 0.233 4.873 4.640 0.000 0.000 0.244 324 D C -0.325 175.967 176.300 -0.012 0.000 1.163 324 D CA 0.389 54.384 54.000 -0.007 0.000 0.945 324 D CB 1.325 42.113 40.800 -0.019 0.000 1.152 324 D HN -0.153 nan 8.370 nan 0.000 0.451 325 T N 2.460 116.999 114.554 -0.024 0.000 2.937 325 T HA 0.423 4.773 4.350 0.000 0.000 0.297 325 T C -2.490 172.175 174.700 -0.058 0.000 0.991 325 T CA -1.179 60.897 62.100 -0.039 0.000 0.990 325 T CB 2.023 70.864 68.868 -0.045 0.000 0.991 325 T HN 0.177 nan 8.240 nan 0.000 0.440 326 P HA 0.438 nan 4.420 nan 0.000 0.273 326 P C -0.525 176.747 177.300 -0.046 0.000 1.250 326 P CA -0.603 62.464 63.100 -0.054 0.000 0.793 326 P CB 0.569 32.233 31.700 -0.060 0.000 1.011 327 R N -0.873 119.608 120.500 -0.031 0.000 2.629 327 R HA 0.601 4.941 4.340 0.000 0.000 0.266 327 R C -3.101 173.198 176.300 -0.001 0.000 1.051 327 R CA -1.857 54.233 56.100 -0.017 0.000 0.895 327 R CB 0.715 31.038 30.300 0.038 0.000 1.246 327 R HN 0.164 nan 8.270 nan 0.000 0.459 328 P HA 0.168 nan 4.420 nan 0.000 0.297 328 P C -0.841 176.521 177.300 0.104 0.000 1.303 328 P CA -0.304 62.808 63.100 0.021 0.000 0.753 328 P CB 0.302 31.989 31.700 -0.021 0.000 1.281 329 D N -0.092 120.361 120.400 0.089 0.000 2.382 329 D HA 0.060 4.700 4.640 0.000 0.000 0.240 329 D C -0.151 176.233 176.300 0.140 0.000 1.146 329 D CA 0.405 54.455 54.000 0.082 0.000 0.897 329 D CB -0.159 40.668 40.800 0.046 0.000 1.197 329 D HN 0.227 nan 8.370 nan 0.000 0.432 330 D N 0.055 120.461 120.400 0.009 0.000 2.493 330 D HA 0.260 4.900 4.640 0.000 0.000 0.240 330 D C 1.544 177.782 176.300 -0.104 0.000 1.142 330 D CA 0.861 54.749 54.000 -0.187 0.000 0.872 330 D CB 0.542 41.204 40.800 -0.230 0.000 1.173 330 D HN 0.596 nan 8.370 nan 0.000 0.467 331 G N 1.918 110.614 108.800 -0.174 0.000 2.189 331 G HA2 -0.368 3.592 3.960 0.000 0.000 0.267 331 G HA3 -0.368 3.592 3.960 0.000 0.000 0.267 331 G C 1.147 176.135 174.900 0.148 0.000 0.975 331 G CA 0.942 46.050 45.100 0.013 0.000 0.644 331 G HN 0.611 nan 8.290 nan 0.000 0.537 332 S N -0.631 115.199 115.700 0.215 0.000 2.522 332 S HA 0.319 4.789 4.470 0.000 0.000 0.227 332 S C 1.104 175.752 174.600 0.080 0.000 0.986 332 S CA 0.402 58.671 58.200 0.115 0.000 0.929 332 S CB -0.006 63.245 63.200 0.085 0.000 0.769 332 S HN 0.567 nan 8.310 nan 0.000 0.529 333 I N 4.300 124.937 120.570 0.111 0.000 2.389 333 I HA 0.113 4.283 4.170 0.000 0.000 0.295 333 I C 1.001 177.135 176.117 0.029 0.000 1.117 333 I CA -0.373 60.918 61.300 -0.016 0.000 1.317 333 I CB 0.082 37.960 38.000 -0.204 0.000 1.431 333 I HN 0.232 nan 8.210 nan 0.000 0.521 334 T N 2.844 117.402 114.554 0.005 0.000 2.766 334 T HA 0.618 4.968 4.350 0.000 0.000 0.295 334 T C 0.615 175.313 174.700 -0.003 0.000 1.024 334 T CA 0.105 62.209 62.100 0.006 0.000 1.018 334 T CB 1.474 70.341 68.868 -0.002 0.000 1.002 334 T HN 1.049 nan 8.240 nan 0.000 0.532 335 G N 1.219 110.017 108.800 -0.003 0.000 2.685 335 G HA2 0.116 4.076 3.960 0.000 0.000 0.387 335 G HA3 0.116 4.076 3.960 0.000 0.000 0.387 335 G C -2.679 172.218 174.900 -0.004 0.000 1.324 335 G CA -0.493 44.602 45.100 -0.009 0.000 0.878 335 G HN 0.910 nan 8.290 nan 0.000 0.527 336 P HA 0.411 nan 4.420 nan 0.000 0.297 336 P C 1.379 178.675 177.300 -0.007 0.000 1.303 336 P CA 0.137 63.232 63.100 -0.009 0.000 0.753 336 P CB 0.269 31.960 31.700 -0.015 0.000 1.281 337 c N -0.217 118.379 118.600 -0.006 0.000 2.403 337 c HA -0.110 4.460 4.570 0.000 0.000 0.277 337 c C 2.306 176.385 174.090 -0.019 0.000 1.248 337 c CA 1.250 57.578 56.329 -0.001 0.000 1.762 337 c CB -1.427 41.086 42.510 0.004 0.000 2.014 337 c HN 0.643 nan 8.230 nan 0.000 0.486 338 E N 0.921 121.098 120.200 -0.038 0.000 2.482 338 E HA 0.015 4.365 4.350 0.000 0.000 0.196 338 E C 0.585 177.154 176.600 -0.053 0.000 1.047 338 E CA 0.269 56.635 56.400 -0.057 0.000 0.869 338 E CB -0.350 29.306 29.700 -0.074 0.000 0.836 338 E HN 0.429 nan 8.360 nan 0.000 0.520 339 S N 2.236 117.910 115.700 -0.044 0.000 2.549 339 S HA 0.076 4.546 4.470 0.000 0.000 0.283 339 S C 1.003 175.563 174.600 -0.068 0.000 1.320 339 S CA -0.550 57.620 58.200 -0.051 0.000 1.058 339 S CB 0.744 63.918 63.200 -0.043 0.000 0.882 339 S HN 0.198 nan 8.310 nan 0.000 0.498 340 N N 2.978 121.637 118.700 -0.068 0.000 2.028 340 N HA -0.063 4.677 4.740 0.000 0.000 0.194 340 N C 1.741 177.173 175.510 -0.130 0.000 1.050 340 N CA 1.613 54.621 53.050 -0.070 0.000 0.848 340 N CB -0.579 37.894 38.487 -0.024 0.000 1.038 340 N HN 0.685 nan 8.380 nan 0.000 0.423 341 G N 0.013 108.732 108.800 -0.136 0.000 2.797 341 G HA2 0.060 4.020 3.960 0.000 0.000 0.211 341 G HA3 0.060 4.020 3.960 0.000 0.000 0.211 341 G C -0.005 174.848 174.900 -0.079 0.000 1.236 341 G CA -0.003 45.047 45.100 -0.083 0.000 0.833 341 G HN 0.143 nan 8.290 nan 0.000 0.624 342 D N -0.301 120.036 120.400 -0.106 0.000 2.326 342 D HA 0.440 5.080 4.640 0.000 0.000 0.251 342 D C 0.051 176.288 176.300 -0.105 0.000 1.023 342 D CA -0.487 53.462 54.000 -0.086 0.000 0.966 342 D CB 1.522 42.282 40.800 -0.067 0.000 1.156 342 D HN 0.140 nan 8.370 nan 0.000 0.494 343 K N -0.350 120.001 120.400 -0.082 0.000 3.069 343 K HA -0.183 4.137 4.320 0.000 0.000 0.267 343 K C 1.126 177.667 176.600 -0.099 0.000 1.082 343 K CA 0.568 56.805 56.287 -0.083 0.000 0.782 343 K CB -1.196 31.259 32.500 -0.075 0.000 1.230 343 K HN 0.622 nan 8.250 nan 0.000 0.488 344 G N 0.361 109.101 108.800 -0.102 0.000 2.464 344 G HA2 -0.103 3.857 3.960 0.000 0.000 0.217 344 G HA3 -0.103 3.857 3.960 0.000 0.000 0.217 344 G C 0.349 175.158 174.900 -0.152 0.000 1.138 344 G CA 0.486 45.517 45.100 -0.115 0.000 0.793 344 G HN 0.469 nan 8.290 nan 0.000 0.539 345 S N 0.073 115.683 115.700 -0.150 0.000 2.549 345 S HA 0.551 5.021 4.470 0.000 0.000 0.279 345 S C 0.534 175.049 174.600 -0.141 0.000 1.321 345 S CA 0.174 58.266 58.200 -0.179 0.000 1.054 345 S CB 1.120 64.229 63.200 -0.151 0.000 0.899 345 S HN 1.720 nan 8.310 nan 0.000 0.497 346 G N 1.151 109.862 108.800 -0.148 0.000 2.756 346 G HA2 0.458 4.418 3.960 0.000 0.000 0.678 346 G HA3 0.458 4.418 3.960 0.000 0.000 0.678 346 G C -0.102 174.740 174.900 -0.098 0.000 1.349 346 G CA -0.373 44.664 45.100 -0.104 0.000 0.847 346 G HN 2.366 nan 8.290 nan 0.000 0.548 347 G N -1.435 107.328 108.800 -0.062 0.000 2.320 347 G HA2 0.645 4.605 3.960 0.000 0.000 0.297 347 G HA3 0.645 4.605 3.960 0.000 0.000 0.297 347 G C -1.475 173.422 174.900 -0.005 0.000 1.344 347 G CA 0.187 45.261 45.100 -0.043 0.000 0.851 347 G HN 1.925 nan 8.290 nan 0.000 0.567 348 I N -0.327 120.238 120.570 -0.008 0.000 2.841 348 I HA 0.500 4.670 4.170 0.000 0.000 0.298 348 I C -0.407 175.644 176.117 -0.110 0.000 1.304 348 I CA -0.987 60.318 61.300 0.008 0.000 1.019 348 I CB 2.153 40.181 38.000 0.046 0.000 1.282 348 I HN 0.634 nan 8.210 nan 0.000 0.432 349 K N 4.506 124.664 120.400 -0.403 0.000 2.368 349 K HA 0.497 4.817 4.320 0.000 0.000 0.282 349 K C -0.383 176.175 176.600 -0.070 0.000 1.035 349 K CA -0.019 56.050 56.287 -0.364 0.000 0.973 349 K CB 0.964 33.008 32.500 -0.759 0.000 0.957 349 K HN 0.774 nan 8.250 nan 0.000 0.474 350 G N 1.857 110.680 108.800 0.039 0.000 2.481 350 G HA2 0.525 4.485 3.960 0.000 0.000 0.315 350 G HA3 0.525 4.485 3.960 0.000 0.000 0.315 350 G C -0.536 174.493 174.900 0.215 0.000 1.231 350 G CA -0.955 44.226 45.100 0.135 0.000 0.968 350 G HN 0.718 nan 8.290 nan 0.000 0.482 351 G N -1.042 107.897 108.800 0.231 0.000 2.503 351 G HA2 0.534 4.494 3.960 0.000 0.000 0.257 351 G HA3 0.534 4.494 3.960 0.000 0.000 0.257 351 G C -1.282 173.821 174.900 0.340 0.000 1.214 351 G CA -0.206 45.043 45.100 0.249 0.000 0.839 351 G HN 0.877 nan 8.290 nan 0.000 0.559 352 F N 1.539 121.535 119.950 0.078 0.000 2.688 352 F HA 0.497 5.024 4.527 0.000 0.000 0.332 352 F C -1.507 174.263 175.800 -0.049 0.000 1.131 352 F CA -1.059 56.903 58.000 -0.063 0.000 1.113 352 F CB 0.989 39.977 39.000 -0.020 0.000 1.359 352 F HN 0.599 nan 8.300 nan 0.000 0.551 353 V N 5.467 125.006 119.914 -0.624 0.000 3.087 353 V HA 0.534 4.655 4.120 0.000 0.000 0.306 353 V C -1.492 174.282 176.094 -0.534 0.000 1.187 353 V CA -0.575 61.411 62.300 -0.523 0.000 0.999 353 V CB 2.526 34.291 31.823 -0.097 0.000 1.049 353 V HN 0.821 nan 8.190 nan 0.000 0.431 354 H N 2.933 121.838 119.070 -0.275 0.000 2.458 354 H HA 0.521 5.077 4.556 0.000 0.000 0.330 354 H C -0.268 175.114 175.328 0.090 0.000 1.111 354 H CA -0.092 55.897 56.048 -0.099 0.000 1.245 354 H CB 1.415 31.123 29.762 -0.091 0.000 1.456 354 H HN 0.611 nan 8.280 nan 0.000 0.488 355 Q N 3.685 123.684 119.800 0.332 0.000 2.431 355 Q HA 0.281 4.621 4.340 0.000 0.000 0.249 355 Q C -0.774 175.384 176.000 0.264 0.000 1.025 355 Q CA -0.861 55.136 55.803 0.322 0.000 0.835 355 Q CB 0.403 29.461 28.738 0.534 0.000 1.207 355 Q HN 0.605 nan 8.270 nan 0.000 0.490 356 R N 3.878 124.490 120.500 0.187 0.000 2.216 356 R HA 0.380 4.720 4.340 0.000 0.000 0.332 356 R C -0.510 175.863 176.300 0.122 0.000 1.056 356 R CA 0.184 56.370 56.100 0.144 0.000 0.901 356 R CB 0.819 31.175 30.300 0.095 0.000 1.039 356 R HN 0.546 nan 8.270 nan 0.000 0.456 357 M N 0.859 120.534 119.600 0.125 0.000 2.724 357 M HA 0.382 4.862 4.480 0.000 0.000 0.310 357 M C 1.116 177.455 176.300 0.065 0.000 1.217 357 M CA -0.534 54.822 55.300 0.093 0.000 0.894 357 M CB 1.766 34.428 32.600 0.103 0.000 1.719 357 M HN 0.651 nan 8.290 nan 0.000 0.479 358 A N 0.141 122.987 122.820 0.044 0.000 1.863 358 A HA -0.138 4.182 4.320 0.000 0.000 0.218 358 A C 1.622 179.225 177.584 0.030 0.000 1.233 358 A CA 2.372 54.426 52.037 0.029 0.000 0.655 358 A CB -0.808 18.203 19.000 0.018 0.000 0.839 358 A HN 0.725 nan 8.150 nan 0.000 0.454 359 S N -0.910 114.809 115.700 0.030 0.000 2.624 359 S HA 0.359 4.829 4.470 0.000 0.000 0.246 359 S C -0.088 174.537 174.600 0.041 0.000 1.072 359 S CA -0.303 57.915 58.200 0.029 0.000 1.045 359 S CB -0.088 63.122 63.200 0.017 0.000 0.851 359 S HN 0.529 nan 8.310 nan 0.000 0.480 360 K N 1.285 121.723 120.400 0.064 0.000 2.542 360 K HA 0.492 4.812 4.320 0.000 0.000 0.259 360 K C -1.939 174.751 176.600 0.151 0.000 0.932 360 K CA -0.551 55.794 56.287 0.097 0.000 0.820 360 K CB 1.813 34.359 32.500 0.077 0.000 1.345 360 K HN 0.196 nan 8.250 nan 0.000 0.432 361 I N 2.221 122.898 120.570 0.180 0.000 2.404 361 I HA 0.507 4.677 4.170 0.000 0.000 0.293 361 I C -0.235 176.028 176.117 0.243 0.000 0.992 361 I CA -0.444 60.980 61.300 0.207 0.000 1.149 361 I CB 1.634 39.737 38.000 0.171 0.000 1.315 361 I HN 0.743 nan 8.210 nan 0.000 0.446 362 G N 6.568 115.499 108.800 0.219 0.000 2.356 362 G HA2 0.547 4.507 3.960 0.000 0.000 0.322 362 G HA3 0.547 4.507 3.960 0.000 0.000 0.322 362 G C -0.856 173.936 174.900 -0.179 0.000 1.125 362 G CA -0.631 44.359 45.100 -0.183 0.000 0.885 362 G HN 0.612 nan 8.290 nan 0.000 0.467 363 R N 1.295 121.553 120.500 -0.402 0.000 2.360 363 R HA 0.277 4.617 4.340 0.000 0.000 0.318 363 R C -1.317 174.648 176.300 -0.557 0.000 0.950 363 R CA -0.539 55.381 56.100 -0.300 0.000 0.837 363 R CB 1.748 32.050 30.300 0.002 0.000 1.165 363 R HN 0.554 nan 8.270 nan 0.000 0.458 364 W N 3.103 124.120 121.300 -0.472 0.000 2.417 364 W HA 0.399 5.059 4.660 -0.000 0.000 0.317 364 W C -0.310 175.969 176.519 -0.400 0.000 1.121 364 W CA -0.104 56.996 57.345 -0.408 0.000 1.208 364 W CB 0.756 29.916 29.460 -0.500 0.000 1.253 364 W HN 0.443 nan 8.180 nan 0.000 0.533 365 Y N 0.784 121.204 120.300 0.201 0.000 2.609 365 Y HA 0.616 5.166 4.550 0.000 0.000 0.342 365 Y C 0.175 176.189 175.900 0.190 0.000 1.058 365 Y CA -1.331 56.897 58.100 0.214 0.000 1.055 365 Y CB 2.186 40.718 38.460 0.119 0.000 1.292 365 Y HN 0.299 nan 8.280 nan 0.000 0.476 366 S N 1.239 117.144 115.700 0.343 0.000 2.549 366 S HA 0.930 5.400 4.470 0.000 0.000 0.280 366 S C -1.195 173.532 174.600 0.212 0.000 1.109 366 S CA -1.022 57.339 58.200 0.269 0.000 0.905 366 S CB 2.700 65.992 63.200 0.153 0.000 1.081 366 S HN 0.881 nan 8.310 nan 0.000 0.477 367 R N -0.351 120.275 120.500 0.210 0.000 2.739 367 R HA 0.660 5.000 4.340 0.000 0.000 0.271 367 R C -0.656 175.722 176.300 0.129 0.000 1.010 367 R CA -0.741 55.430 56.100 0.117 0.000 0.897 367 R CB 0.626 30.925 30.300 -0.001 0.000 1.236 367 R HN 0.750 nan 8.270 nan 0.000 0.466 368 T N -0.361 114.243 114.554 0.082 0.000 2.903 368 T HA 0.052 4.402 4.350 0.000 0.000 0.314 368 T C 1.042 175.787 174.700 0.075 0.000 1.078 368 T CA -0.381 61.761 62.100 0.069 0.000 1.114 368 T CB 0.552 69.437 68.868 0.029 0.000 0.987 368 T HN 0.628 nan 8.240 nan 0.000 0.548 369 M N 1.752 121.391 119.600 0.066 0.000 2.254 369 M HA 0.124 4.604 4.480 0.000 0.000 0.265 369 M C 1.437 177.763 176.300 0.043 0.000 1.066 369 M CA 0.880 56.218 55.300 0.063 0.000 1.123 369 M CB -0.326 32.302 32.600 0.048 0.000 1.388 369 M HN 0.796 nan 8.290 nan 0.000 0.425 370 S N -0.181 115.535 115.700 0.027 0.000 2.565 370 S HA 0.126 4.596 4.470 0.000 0.000 0.274 370 S C 1.010 175.612 174.600 0.004 0.000 1.309 370 S CA -0.342 57.865 58.200 0.012 0.000 1.043 370 S CB 0.720 63.920 63.200 0.000 0.000 0.939 370 S HN 0.352 nan 8.310 nan 0.000 0.504 371 K N 2.287 122.689 120.400 0.002 0.000 2.167 371 K HA -0.007 4.313 4.320 0.000 0.000 0.203 371 K C 1.554 178.143 176.600 -0.018 0.000 1.052 371 K CA 1.441 57.727 56.287 -0.002 0.000 0.956 371 K CB -0.071 32.433 32.500 0.006 0.000 0.735 371 K HN 0.609 nan 8.250 nan 0.000 0.451 372 T N 0.470 115.009 114.554 -0.025 0.000 3.042 372 T HA 0.087 4.437 4.350 0.000 0.000 0.245 372 T C 0.479 175.142 174.700 -0.062 0.000 1.029 372 T CA 0.435 62.511 62.100 -0.040 0.000 1.120 372 T CB 0.332 69.180 68.868 -0.033 0.000 0.917 372 T HN 0.045 nan 8.240 nan 0.000 0.467 373 K N 1.210 121.574 120.400 -0.059 0.000 2.139 373 K HA 0.497 4.817 4.320 0.000 0.000 0.243 373 K C -0.166 176.361 176.600 -0.123 0.000 0.983 373 K CA -0.775 55.460 56.287 -0.088 0.000 0.890 373 K CB 1.361 33.833 32.500 -0.047 0.000 1.090 373 K HN -0.097 nan 8.250 nan 0.000 0.445 374 R N 1.393 121.759 120.500 -0.224 0.000 4.680 374 R HA 0.198 4.538 4.340 0.000 0.000 0.222 374 R C -0.483 175.765 176.300 -0.087 0.000 1.803 374 R CA -0.015 55.891 56.100 -0.323 0.000 1.560 374 R CB -0.007 29.694 30.300 -0.999 0.000 1.412 374 R HN 0.245 nan 8.270 nan 0.000 0.815 375 M N 0.580 120.175 119.600 -0.009 0.000 2.253 375 M HA 0.363 4.843 4.480 0.000 0.000 0.314 375 M C 0.508 176.841 176.300 0.055 0.000 1.019 375 M CA -0.398 54.934 55.300 0.053 0.000 0.932 375 M CB 1.541 34.164 32.600 0.039 0.000 1.606 375 M HN 0.531 nan 8.290 nan 0.000 0.430 376 G N 3.037 111.882 108.800 0.074 0.000 2.829 376 G HA2 -0.008 3.952 3.960 0.000 0.000 0.628 376 G HA3 -0.008 3.952 3.960 0.000 0.000 0.628 376 G C -1.239 173.701 174.900 0.067 0.000 1.412 376 G CA -0.668 44.468 45.100 0.059 0.000 0.864 376 G HN 0.709 nan 8.290 nan 0.000 0.544 377 M N 0.359 119.986 119.600 0.045 0.000 2.294 377 M HA 0.641 5.121 4.480 0.000 0.000 0.280 377 M C -0.019 176.281 176.300 0.001 0.000 1.085 377 M CA 0.517 55.844 55.300 0.045 0.000 0.969 377 M CB 1.678 34.300 32.600 0.037 0.000 1.770 377 M HN 1.874 nan 8.290 nan 0.000 0.485 378 G N 2.905 111.740 108.800 0.059 0.000 2.432 378 G HA2 0.710 4.670 3.960 0.000 0.000 0.331 378 G HA3 0.710 4.670 3.960 0.000 0.000 0.331 378 G C -2.187 172.700 174.900 -0.023 0.000 1.170 378 G CA -0.638 44.447 45.100 -0.026 0.000 0.943 378 G HN 0.735 nan 8.290 nan 0.000 0.483 379 L N 0.754 121.834 121.223 -0.237 0.000 2.322 379 L HA 0.755 5.095 4.340 0.000 0.000 0.281 379 L C -1.348 175.329 176.870 -0.321 0.000 1.014 379 L CA -0.982 53.776 54.840 -0.137 0.000 0.815 379 L CB 0.965 42.937 42.059 -0.145 0.000 1.247 379 L HN 0.543 nan 8.230 nan 0.000 0.421 380 Y N 3.225 123.541 120.300 0.026 0.000 2.633 380 Y HA 0.817 5.367 4.550 0.000 0.000 0.339 380 Y C -0.667 175.153 175.900 -0.133 0.000 1.045 380 Y CA -0.897 57.187 58.100 -0.027 0.000 1.098 380 Y CB 2.311 40.764 38.460 -0.012 0.000 1.296 380 Y HN 0.386 nan 8.280 nan 0.000 0.494 381 V N 1.599 121.439 119.914 -0.124 0.000 2.924 381 V HA 0.523 4.643 4.120 0.000 0.000 0.300 381 V C -1.840 174.019 176.094 -0.392 0.000 1.227 381 V CA -0.759 61.186 62.300 -0.593 0.000 0.954 381 V CB 2.113 33.066 31.823 -1.449 0.000 1.055 381 V HN 0.785 nan 8.190 nan 0.000 0.429 382 K N 4.556 124.707 120.400 -0.415 0.000 2.468 382 K HA 0.640 4.960 4.320 0.000 0.000 0.252 382 K C -1.996 174.339 176.600 -0.441 0.000 0.932 382 K CA -0.594 55.512 56.287 -0.301 0.000 0.794 382 K CB 1.890 34.323 32.500 -0.112 0.000 1.241 382 K HN 0.660 nan 8.250 nan 0.000 0.428 383 Y N 2.938 123.175 120.300 -0.106 0.000 2.308 383 Y HA 0.181 4.731 4.550 0.000 0.000 0.329 383 Y C 0.531 176.414 175.900 -0.029 0.000 1.111 383 Y CA 0.241 58.305 58.100 -0.060 0.000 1.179 383 Y CB 0.894 39.325 38.460 -0.048 0.000 1.201 383 Y HN 0.815 nan 8.280 nan 0.000 0.483 384 D N 0.345 120.825 120.400 0.133 0.000 3.582 384 D HA -0.150 4.490 4.640 0.000 0.000 0.258 384 D C 0.568 176.881 176.300 0.021 0.000 1.930 384 D CA 1.739 55.785 54.000 0.077 0.000 1.144 384 D CB -0.816 40.030 40.800 0.078 0.000 0.858 384 D HN 1.101 nan 8.370 nan 0.000 1.045 385 G N -0.038 108.765 108.800 0.004 0.000 2.741 385 G HA2 0.098 4.058 3.960 0.000 0.000 0.222 385 G HA3 0.098 4.058 3.960 0.000 0.000 0.222 385 G C -1.097 173.765 174.900 -0.064 0.000 1.364 385 G CA 0.514 45.598 45.100 -0.027 0.000 0.866 385 G HN 0.877 nan 8.290 nan 0.000 0.555 386 D N 0.132 120.478 120.400 -0.090 0.000 2.505 386 D HA 0.584 5.224 4.640 0.000 0.000 0.250 386 D C -1.222 174.953 176.300 -0.208 0.000 1.164 386 D CA -2.056 51.850 54.000 -0.156 0.000 0.870 386 D CB 1.721 42.471 40.800 -0.083 0.000 1.160 386 D HN 0.012 nan 8.370 nan 0.000 0.549 387 P HA -0.078 nan 4.420 nan 0.000 0.220 387 P C 1.027 178.181 177.300 -0.243 0.000 1.144 387 P CA 0.762 63.565 63.100 -0.495 0.000 0.800 387 P CB 0.124 31.143 31.700 -1.135 0.000 0.772 388 W N -0.163 120.982 121.300 -0.259 0.000 2.518 388 W HA 0.063 4.723 4.660 0.000 0.000 0.273 388 W C 1.927 178.390 176.519 -0.094 0.000 1.247 388 W CA 1.850 59.113 57.345 -0.136 0.000 1.288 388 W CB -1.666 27.757 29.460 -0.061 0.000 1.107 388 W HN 0.152 nan 8.180 nan 0.000 0.586 389 T N -4.468 110.162 114.554 0.126 0.000 2.959 389 T HA 0.099 4.449 4.350 0.000 0.000 0.254 389 T C -0.121 174.584 174.700 0.007 0.000 1.003 389 T CA -0.155 61.983 62.100 0.064 0.000 0.950 389 T CB -0.005 68.904 68.868 0.069 0.000 1.090 389 T HN -0.338 nan 8.240 nan 0.000 0.503 390 D N 2.988 123.371 120.400 -0.028 0.000 2.344 390 D HA 0.303 4.943 4.640 0.000 0.000 0.253 390 D C 1.163 177.424 176.300 -0.065 0.000 1.255 390 D CA 0.129 54.097 54.000 -0.053 0.000 0.894 390 D CB 1.296 42.047 40.800 -0.080 0.000 1.067 390 D HN 0.417 nan 8.370 nan 0.000 0.492 391 S N 1.312 116.982 115.700 -0.050 0.000 2.593 391 S HA -0.008 4.462 4.470 0.000 0.000 0.217 391 S C 0.638 175.188 174.600 -0.084 0.000 0.966 391 S CA -0.456 57.710 58.200 -0.057 0.000 0.914 391 S CB 0.173 63.354 63.200 -0.032 0.000 0.776 391 S HN 0.262 nan 8.310 nan 0.000 0.523 392 D N 2.799 123.151 120.400 -0.080 0.000 2.419 392 D HA 0.412 5.052 4.640 0.000 0.000 0.236 392 D C 0.344 176.573 176.300 -0.119 0.000 1.165 392 D CA 0.524 54.475 54.000 -0.082 0.000 0.882 392 D CB 0.753 41.516 40.800 -0.062 0.000 1.201 392 D HN 0.463 nan 8.370 nan 0.000 0.443 393 A N 1.843 124.596 122.820 -0.111 0.000 2.388 393 A HA 0.270 4.590 4.320 0.000 0.000 0.257 393 A C -0.214 177.305 177.584 -0.109 0.000 1.095 393 A CA -0.530 51.425 52.037 -0.137 0.000 0.791 393 A CB 0.224 19.159 19.000 -0.108 0.000 1.029 393 A HN 0.376 nan 8.150 nan 0.000 0.489 394 L N 1.598 122.736 121.223 -0.141 0.000 2.453 394 L HA 0.331 4.671 4.340 0.000 0.000 0.272 394 L C 1.073 177.989 176.870 0.076 0.000 1.182 394 L CA 0.418 55.221 54.840 -0.063 0.000 0.858 394 L CB 0.165 42.154 42.059 -0.116 0.000 1.120 394 L HN 0.767 nan 8.230 nan 0.000 0.474 395 A N 4.061 126.904 122.820 0.039 0.000 2.409 395 A HA 0.377 4.697 4.320 0.000 0.000 0.267 395 A C -0.247 177.355 177.584 0.030 0.000 1.127 395 A CA -0.470 51.584 52.037 0.028 0.000 0.795 395 A CB -0.054 18.935 19.000 -0.019 0.000 1.061 395 A HN 0.639 nan 8.150 nan 0.000 0.502 396 L N 3.734 124.941 121.223 -0.026 0.000 2.369 396 L HA 0.293 4.634 4.340 0.000 0.000 0.279 396 L C 1.248 177.981 176.870 -0.230 0.000 1.108 396 L CA 0.988 55.629 54.840 -0.332 0.000 0.852 396 L CB 0.791 42.702 42.059 -0.248 0.000 1.169 396 L HN 0.725 nan 8.230 nan 0.000 0.452 397 S N 3.290 118.833 115.700 -0.263 0.000 2.387 397 S HA 0.502 4.972 4.470 0.000 0.000 0.221 397 S C 0.641 175.218 174.600 -0.039 0.000 1.041 397 S CA 0.477 58.641 58.200 -0.060 0.000 0.959 397 S CB -0.141 63.114 63.200 0.092 0.000 0.843 397 S HN 1.035 nan 8.310 nan 0.000 0.488 398 G N -0.309 108.420 108.800 -0.118 0.000 2.451 398 G HA2 0.454 4.414 3.960 0.000 0.000 0.292 398 G HA3 0.454 4.414 3.960 0.000 0.000 0.292 398 G C -1.894 172.929 174.900 -0.128 0.000 1.427 398 G CA -0.458 44.598 45.100 -0.072 0.000 0.792 398 G HN 0.241 nan 8.290 nan 0.000 0.498 399 V N 1.812 121.684 119.914 -0.070 0.000 2.348 399 V HA 0.257 4.377 4.120 0.000 0.000 0.270 399 V C 1.198 177.235 176.094 -0.095 0.000 1.037 399 V CA -0.135 62.119 62.300 -0.077 0.000 0.872 399 V CB 0.942 32.749 31.823 -0.027 0.000 1.002 399 V HN 0.780 nan 8.190 nan 0.000 0.464 400 M N 3.795 123.263 119.600 -0.220 0.000 2.334 400 M HA 0.117 4.597 4.480 0.000 0.000 0.266 400 M C 0.038 176.266 176.300 -0.120 0.000 1.082 400 M CA 1.231 56.276 55.300 -0.426 0.000 1.141 400 M CB 0.391 32.466 32.600 -0.875 0.000 1.380 400 M HN 0.449 nan 8.290 nan 0.000 0.440 401 V N 0.599 120.478 119.914 -0.058 0.000 2.623 401 V HA 0.236 4.356 4.120 0.000 0.000 0.304 401 V C -0.118 175.982 176.094 0.011 0.000 1.054 401 V CA -1.121 61.185 62.300 0.010 0.000 0.882 401 V CB 1.841 33.689 31.823 0.041 0.000 1.002 401 V HN 0.337 nan 8.190 nan 0.000 0.424 402 S N 4.184 119.890 115.700 0.010 0.000 2.600 402 S HA 0.273 4.743 4.470 0.000 0.000 0.265 402 S C 1.074 175.688 174.600 0.023 0.000 1.325 402 S CA -0.321 57.885 58.200 0.011 0.000 1.002 402 S CB 0.693 63.893 63.200 0.000 0.000 0.921 402 S HN 0.728 nan 8.310 nan 0.000 0.554 403 M N 0.624 120.238 119.600 0.023 0.000 2.346 403 M HA -0.071 4.409 4.480 0.000 0.000 0.263 403 M C 1.306 177.623 176.300 0.030 0.000 1.064 403 M CA 1.621 56.937 55.300 0.028 0.000 1.083 403 M CB -0.892 31.722 32.600 0.023 0.000 1.399 403 M HN 0.803 nan 8.290 nan 0.000 0.435 404 E N 0.041 120.256 120.200 0.024 0.000 2.371 404 E HA 0.047 4.397 4.350 0.000 0.000 0.194 404 E C 0.054 176.674 176.600 0.033 0.000 1.012 404 E CA 0.455 56.870 56.400 0.024 0.000 0.860 404 E CB 0.083 29.792 29.700 0.014 0.000 0.811 404 E HN 0.436 nan 8.360 nan 0.000 0.502 405 E N 0.849 121.072 120.200 0.039 0.000 2.202 405 E HA 0.252 4.602 4.350 0.000 0.000 0.272 405 E C -2.420 174.231 176.600 0.085 0.000 0.951 405 E CA -2.544 53.886 56.400 0.051 0.000 0.813 405 E CB 1.297 31.020 29.700 0.037 0.000 1.151 405 E HN -0.052 nan 8.360 nan 0.000 0.398 406 P HA 0.127 nan 4.420 nan 0.000 0.271 406 P C -0.353 177.094 177.300 0.244 0.000 1.216 406 P CA -0.267 62.957 63.100 0.206 0.000 0.771 406 P CB 0.661 32.446 31.700 0.142 0.000 0.864 407 G N 2.404 111.402 108.800 0.331 0.000 2.990 407 G HA2 0.389 4.349 3.960 0.000 0.000 0.300 407 G HA3 0.389 4.349 3.960 0.000 0.000 0.300 407 G C -0.818 174.301 174.900 0.365 0.000 1.498 407 G CA -0.402 44.867 45.100 0.281 0.000 1.074 407 G HN 0.349 nan 8.290 nan 0.000 0.542 408 W N 0.902 122.266 121.300 0.108 0.000 2.398 408 W HA 0.497 5.157 4.660 -0.000 0.000 0.645 408 W C 0.310 177.028 176.519 0.331 0.000 1.805 408 W CA -0.673 56.774 57.345 0.170 0.000 0.942 408 W CB -0.549 28.953 29.460 0.071 0.000 3.378 408 W HN 0.299 nan 8.180 nan 0.000 0.713 409 Y N 1.743 122.309 120.300 0.445 0.000 2.683 409 Y HA 0.244 4.794 4.550 0.000 0.000 0.340 409 Y C 0.759 176.873 175.900 0.356 0.000 1.245 409 Y CA -0.772 57.542 58.100 0.357 0.000 1.485 409 Y CB -0.302 38.388 38.460 0.384 0.000 1.328 409 Y HN -0.001 nan 8.280 nan 0.000 0.603 410 S N 3.382 119.341 115.700 0.432 0.000 2.570 410 S HA 0.903 5.373 4.470 0.000 0.000 0.286 410 S C -1.157 173.665 174.600 0.369 0.000 1.099 410 S CA -0.863 57.520 58.200 0.305 0.000 0.913 410 S CB 2.001 65.300 63.200 0.166 0.000 1.085 410 S HN 0.461 nan 8.310 nan 0.000 0.480 411 F N -1.293 118.838 119.950 0.302 0.000 2.643 411 F HA 0.962 5.489 4.527 0.000 0.000 0.314 411 F C -0.079 175.931 175.800 0.350 0.000 1.096 411 F CA -1.018 57.165 58.000 0.305 0.000 0.953 411 F CB 0.969 40.170 39.000 0.335 0.000 1.345 411 F HN 0.876 nan 8.300 nan 0.000 0.468 412 G N 0.538 109.642 108.800 0.508 0.000 2.420 412 G HA2 0.731 4.691 3.960 0.000 0.000 0.331 412 G HA3 0.731 4.691 3.960 0.000 0.000 0.331 412 G C -1.868 173.394 174.900 0.602 0.000 1.168 412 G CA -0.944 44.386 45.100 0.383 0.000 0.936 412 G HN 1.094 nan 8.290 nan 0.000 0.479 413 F N -1.282 118.828 119.950 0.267 0.000 2.713 413 F HA 0.747 5.274 4.527 0.000 0.000 0.311 413 F C -1.004 174.899 175.800 0.173 0.000 1.141 413 F CA -1.317 56.840 58.000 0.262 0.000 0.939 413 F CB 1.496 40.716 39.000 0.366 0.000 1.325 413 F HN 0.424 nan 8.300 nan 0.000 0.453 414 E N 2.329 122.664 120.200 0.225 0.000 2.222 414 E HA 0.573 4.923 4.350 0.000 0.000 0.267 414 E C -1.163 175.531 176.600 0.156 0.000 0.884 414 E CA -0.896 55.535 56.400 0.052 0.000 0.764 414 E CB 3.071 32.824 29.700 0.088 0.000 1.169 414 E HN 0.542 nan 8.360 nan 0.000 0.413 415 I N 2.459 123.059 120.570 0.050 0.000 2.353 415 I HA 0.226 4.396 4.170 0.000 0.000 0.293 415 I C -0.121 176.026 176.117 0.051 0.000 0.992 415 I CA -0.986 60.379 61.300 0.109 0.000 1.268 415 I CB 0.823 38.874 38.000 0.085 0.000 1.387 415 I HN 0.118 nan 8.210 nan 0.000 0.478 416 K N 4.479 124.914 120.400 0.058 0.000 2.273 416 K HA 0.200 4.520 4.320 0.000 0.000 0.287 416 K C -0.429 176.179 176.600 0.014 0.000 1.089 416 K CA -0.235 56.069 56.287 0.028 0.000 0.909 416 K CB 0.015 32.526 32.500 0.018 0.000 1.123 416 K HN 0.373 nan 8.250 nan 0.000 0.473 417 D N 1.500 121.902 120.400 0.002 0.000 2.423 417 D HA 0.154 4.794 4.640 0.000 0.000 0.255 417 D C 0.851 177.149 176.300 -0.002 0.000 1.174 417 D CA -0.307 53.690 54.000 -0.004 0.000 1.008 417 D CB 0.979 41.770 40.800 -0.014 0.000 1.101 417 D HN 0.233 nan 8.370 nan 0.000 0.516 418 K N -0.107 120.291 120.400 -0.004 0.000 2.074 418 K HA -0.156 4.165 4.320 0.000 0.000 0.209 418 K C 1.139 177.739 176.600 -0.001 0.000 1.048 418 K CA 1.553 57.838 56.287 -0.003 0.000 0.926 418 K CB 0.123 32.620 32.500 -0.004 0.000 0.713 418 K HN 0.288 nan 8.250 nan 0.000 0.444 419 K N -1.251 119.147 120.400 -0.002 0.000 2.481 419 K HA 0.112 4.432 4.320 0.000 0.000 0.210 419 K C -0.148 176.453 176.600 0.000 0.000 1.161 419 K CA -0.009 56.278 56.287 -0.001 0.000 1.023 419 K CB 1.227 33.726 32.500 -0.003 0.000 0.971 419 K HN 0.266 nan 8.250 nan 0.000 0.577 420 c N -0.915 117.684 118.600 -0.001 0.000 3.291 420 c HA 0.594 5.164 4.570 0.000 0.000 0.316 420 c C -1.645 172.444 174.090 -0.002 0.000 1.391 420 c CA -1.255 55.074 56.329 -0.000 0.000 1.394 420 c CB 1.554 44.062 42.510 -0.003 0.000 1.744 420 c HN 0.005 nan 8.230 nan 0.000 0.461 421 D N 0.809 121.209 120.400 -0.000 0.000 2.192 421 D HA 0.583 5.223 4.640 0.000 0.000 0.246 421 D C -0.734 175.546 176.300 -0.034 0.000 1.042 421 D CA -0.154 53.845 54.000 -0.003 0.000 0.847 421 D CB 2.093 42.904 40.800 0.019 0.000 1.186 421 D HN 0.524 nan 8.370 nan 0.000 0.461 422 V N 4.208 124.081 119.914 -0.067 0.000 2.334 422 V HA 0.301 4.421 4.120 0.000 0.000 0.281 422 V C -2.175 173.783 176.094 -0.226 0.000 1.016 422 V CA -1.600 60.609 62.300 -0.152 0.000 0.832 422 V CB 1.468 33.192 31.823 -0.166 0.000 0.999 422 V HN 0.375 nan 8.190 nan 0.000 0.439 423 P HA 0.333 nan 4.420 nan 0.000 0.276 423 P C -0.791 176.173 177.300 -0.561 0.000 1.230 423 P CA -0.194 62.736 63.100 -0.283 0.000 0.776 423 P CB 0.997 32.627 31.700 -0.116 0.000 0.888 424 c N 3.990 122.265 118.600 -0.541 0.000 2.888 424 c HA 0.567 5.137 4.570 0.000 0.000 0.308 424 c C -0.279 173.651 174.090 -0.267 0.000 1.213 424 c CA -0.515 55.427 56.329 -0.645 0.000 1.461 424 c CB 1.559 43.230 42.510 -1.398 0.000 1.934 424 c HN 0.449 nan 8.230 nan 0.000 0.474 425 I N 2.443 123.078 120.570 0.108 0.000 2.433 425 I HA 0.573 4.743 4.170 0.000 0.000 0.292 425 I C 0.549 176.703 176.117 0.062 0.000 1.001 425 I CA 0.313 61.678 61.300 0.108 0.000 1.119 425 I CB 1.308 39.385 38.000 0.129 0.000 1.289 425 I HN 0.894 nan 8.210 nan 0.000 0.438 426 G N 6.393 114.990 108.800 -0.339 0.000 2.420 426 G HA2 0.794 4.754 3.960 0.000 0.000 0.331 426 G HA3 0.794 4.754 3.960 0.000 0.000 0.331 426 G C -0.981 173.485 174.900 -0.724 0.000 1.168 426 G CA -0.419 44.293 45.100 -0.647 0.000 0.936 426 G HN 0.452 nan 8.290 nan 0.000 0.479 427 I N 0.662 121.149 120.570 -0.138 0.000 2.447 427 I HA 0.237 4.407 4.170 0.000 0.000 0.287 427 I C 0.023 176.287 176.117 0.246 0.000 1.023 427 I CA -0.599 60.753 61.300 0.086 0.000 1.083 427 I CB 2.405 40.475 38.000 0.117 0.000 1.245 427 I HN 0.527 nan 8.210 nan 0.000 0.434 428 E N 7.567 127.988 120.200 0.368 0.000 2.257 428 E HA 0.281 4.631 4.350 0.000 0.000 0.278 428 E C -0.986 175.718 176.600 0.173 0.000 1.049 428 E CA -0.244 56.340 56.400 0.306 0.000 0.876 428 E CB 0.707 30.627 29.700 0.366 0.000 1.035 428 E HN 0.523 nan 8.360 nan 0.000 0.419 429 M N 5.162 124.771 119.600 0.015 0.000 2.027 429 M HA 0.229 4.709 4.480 0.000 0.000 0.329 429 M C -1.008 175.011 176.300 -0.468 0.000 0.971 429 M CA -0.764 54.470 55.300 -0.110 0.000 0.933 429 M CB 1.573 34.141 32.600 -0.053 0.000 1.392 429 M HN 0.213 nan 8.290 nan 0.000 0.394 430 V N 3.501 122.985 119.914 -0.717 0.000 2.530 430 V HA 0.106 4.226 4.120 0.000 0.000 0.282 430 V C 0.427 175.959 176.094 -0.937 0.000 1.048 430 V CA -0.474 61.159 62.300 -1.112 0.000 0.997 430 V CB 0.465 31.069 31.823 -2.033 0.000 0.987 430 V HN 0.596 nan 8.190 nan 0.000 0.477 431 H N 3.335 122.062 119.070 -0.571 0.000 3.067 431 H HA 0.236 4.792 4.556 -0.000 0.000 0.265 431 H C -0.522 174.385 175.328 -0.702 0.000 1.234 431 H CA -0.406 55.318 56.048 -0.540 0.000 1.452 431 H CB 0.386 29.839 29.762 -0.516 0.000 1.527 431 H HN 0.566 nan 8.280 nan 0.000 0.486 432 D N 2.009 122.179 120.400 -0.383 0.000 2.349 432 D HA 0.268 4.908 4.640 0.000 0.000 0.232 432 D C 0.817 177.030 176.300 -0.144 0.000 1.071 432 D CA -0.622 53.259 54.000 -0.199 0.000 0.832 432 D CB 1.091 41.925 40.800 0.057 0.000 1.086 432 D HN 0.708 nan 8.370 nan 0.000 0.504 433 G N 1.982 110.670 108.800 -0.187 0.000 4.110 433 G HA2 0.538 4.498 3.960 0.000 0.000 0.292 433 G HA3 0.538 4.498 3.960 0.000 0.000 0.292 433 G C 0.612 175.447 174.900 -0.107 0.000 1.020 433 G CA 0.119 45.116 45.100 -0.171 0.000 0.808 433 G HN 0.881 nan 8.290 nan 0.000 0.474 434 G N 1.073 109.842 108.800 -0.051 0.000 2.757 434 G HA2 -0.163 3.797 3.960 0.000 0.000 0.638 434 G HA3 -0.163 3.797 3.960 0.000 0.000 0.638 434 G C 0.765 175.624 174.900 -0.068 0.000 1.344 434 G CA 0.045 45.119 45.100 -0.043 0.000 0.855 434 G HN 0.837 nan 8.290 nan 0.000 0.537 435 K N -0.472 119.893 120.400 -0.059 0.000 2.439 435 K HA 0.124 4.444 4.320 0.000 0.000 0.197 435 K C 1.082 177.673 176.600 -0.016 0.000 1.041 435 K CA 1.687 57.941 56.287 -0.056 0.000 0.970 435 K CB 0.212 32.682 32.500 -0.050 0.000 0.773 435 K HN 0.369 nan 8.250 nan 0.000 0.479 436 E N 1.144 121.337 120.200 -0.012 0.000 2.437 436 E HA 0.052 4.402 4.350 0.000 0.000 0.189 436 E C 0.008 176.636 176.600 0.047 0.000 1.054 436 E CA 0.240 56.653 56.400 0.021 0.000 0.874 436 E CB 0.711 30.418 29.700 0.013 0.000 1.011 436 E HN 0.321 nan 8.360 nan 0.000 0.474 437 T N -0.688 113.870 114.554 0.007 0.000 2.645 437 T HA 0.314 4.664 4.350 0.000 0.000 0.300 437 T C -1.274 173.355 174.700 -0.118 0.000 1.210 437 T CA -0.964 61.128 62.100 -0.014 0.000 1.034 437 T CB 0.558 69.318 68.868 -0.181 0.000 1.537 437 T HN 0.214 nan 8.240 nan 0.000 0.492 438 W N 1.903 122.928 121.300 -0.459 0.000 2.150 438 W HA 0.468 5.128 4.660 -0.000 0.000 0.341 438 W C -0.558 175.839 176.519 -0.204 0.000 1.276 438 W CA -0.382 56.660 57.345 -0.505 0.000 1.238 438 W CB -0.284 28.538 29.460 -1.064 0.000 1.128 438 W HN 0.648 nan 8.180 nan 0.000 0.581 439 H N 1.656 120.696 119.070 -0.050 0.000 2.970 439 H HA 0.343 4.899 4.556 0.000 0.000 0.315 439 H C -1.238 174.108 175.328 0.030 0.000 0.992 439 H CA 0.044 56.001 56.048 -0.152 0.000 1.363 439 H CB 1.820 31.497 29.762 -0.141 0.000 1.532 439 H HN 0.539 nan 8.280 nan 0.000 0.514 440 S N 2.964 118.537 115.700 -0.211 0.000 2.790 440 S HA 0.858 5.328 4.470 0.000 0.000 0.292 440 S C -1.668 172.825 174.600 -0.178 0.000 1.197 440 S CA -0.010 58.167 58.200 -0.038 0.000 0.851 440 S CB 1.721 64.988 63.200 0.111 0.000 1.217 440 S HN 0.795 nan 8.310 nan 0.000 0.526 441 A N 0.402 123.218 122.820 -0.007 0.000 2.515 441 A HA 0.897 5.217 4.320 0.000 0.000 0.298 441 A C -0.351 177.285 177.584 0.087 0.000 1.059 441 A CA -0.140 51.787 52.037 -0.183 0.000 0.698 441 A CB 1.141 20.037 19.000 -0.173 0.000 1.289 441 A HN 1.415 nan 8.150 nan 0.000 0.404 442 A N 0.468 123.276 122.820 -0.020 0.000 2.271 442 A HA 0.789 5.109 4.320 0.000 0.000 0.288 442 A C 0.159 177.829 177.584 0.143 0.000 1.094 442 A CA -0.170 51.958 52.037 0.151 0.000 0.828 442 A CB 0.315 19.396 19.000 0.135 0.000 1.091 442 A HN 0.962 nan 8.150 nan 0.000 0.493 443 T N 1.011 115.674 114.554 0.182 0.000 2.840 443 T HA 0.617 4.967 4.350 0.000 0.000 0.287 443 T C -0.259 174.516 174.700 0.125 0.000 0.991 443 T CA 0.120 62.331 62.100 0.185 0.000 0.964 443 T CB 1.330 70.305 68.868 0.178 0.000 0.954 443 T HN 1.075 nan 8.240 nan 0.000 0.438 444 A N 3.461 126.374 122.820 0.154 0.000 2.312 444 A HA 0.875 5.195 4.320 0.000 0.000 0.326 444 A C -0.675 177.024 177.584 0.193 0.000 1.172 444 A CA -0.648 51.487 52.037 0.163 0.000 0.821 444 A CB 0.310 19.446 19.000 0.227 0.000 1.166 444 A HN 0.778 nan 8.150 nan 0.000 0.493 445 I N 1.460 122.117 120.570 0.145 0.000 2.466 445 I HA 0.392 4.562 4.170 0.000 0.000 0.289 445 I C -1.192 174.954 176.117 0.048 0.000 1.026 445 I CA 0.044 61.452 61.300 0.179 0.000 1.078 445 I CB 1.632 39.741 38.000 0.182 0.000 1.249 445 I HN 0.635 nan 8.210 nan 0.000 0.429 446 Y N 4.081 124.430 120.300 0.082 0.000 2.429 446 Y HA 0.696 5.246 4.550 0.000 0.000 0.342 446 Y C -0.263 175.569 175.900 -0.113 0.000 1.004 446 Y CA -0.469 57.672 58.100 0.069 0.000 1.075 446 Y CB 2.029 40.613 38.460 0.206 0.000 1.214 446 Y HN 0.463 nan 8.280 nan 0.000 0.455 447 c N 3.039 121.477 118.600 -0.270 0.000 2.698 447 c HA 0.363 4.933 4.570 0.000 0.000 0.309 447 c C -0.524 172.878 174.090 -1.146 0.000 1.186 447 c CA -1.255 54.602 56.329 -0.786 0.000 1.474 447 c CB 1.534 43.764 42.510 -0.466 0.000 2.020 447 c HN 0.774 nan 8.230 nan 0.000 0.474 448 L N 4.644 124.805 121.223 -1.770 0.000 2.615 448 L HA 0.295 4.635 4.340 0.000 0.000 0.271 448 L C 0.038 176.619 176.870 -0.481 0.000 1.183 448 L CA 1.443 55.644 54.840 -1.066 0.000 0.933 448 L CB -0.147 41.431 42.059 -0.800 0.000 1.199 448 L HN 0.768 nan 8.230 nan 0.000 0.487 449 M N 4.677 124.109 119.600 -0.280 0.000 2.255 449 M HA 0.690 5.170 4.480 0.000 0.000 0.275 449 M C 0.131 176.390 176.300 -0.069 0.000 1.050 449 M CA -0.126 55.080 55.300 -0.155 0.000 0.978 449 M CB 1.356 33.867 32.600 -0.149 0.000 1.761 449 M HN 0.728 nan 8.290 nan 0.000 0.479 450 G N 2.820 111.595 108.800 -0.041 0.000 2.645 450 G HA2 -0.147 3.813 3.960 0.000 0.000 0.239 450 G HA3 -0.147 3.813 3.960 0.000 0.000 0.239 450 G C -0.487 174.428 174.900 0.026 0.000 1.331 450 G CA -0.045 45.051 45.100 -0.007 0.000 0.890 450 G HN 1.613 nan 8.290 nan 0.000 0.572 451 S N -0.974 114.746 115.700 0.034 0.000 2.786 451 S HA 1.023 5.493 4.470 0.000 0.000 0.307 451 S C 1.019 175.657 174.600 0.063 0.000 1.121 451 S CA 0.656 58.890 58.200 0.057 0.000 0.975 451 S CB 1.565 64.789 63.200 0.041 0.000 1.220 451 S HN 3.018 nan 8.310 nan 0.000 0.550 452 G N 0.048 108.891 108.800 0.073 0.000 2.466 452 G HA2 0.104 4.065 3.960 0.000 0.000 0.218 452 G HA3 0.104 4.065 3.960 0.000 0.000 0.218 452 G C -1.436 173.523 174.900 0.098 0.000 1.237 452 G CA -0.102 45.039 45.100 0.069 0.000 0.954 452 G HN 1.219 nan 8.290 nan 0.000 0.580 453 Q N -0.394 119.461 119.800 0.092 0.000 2.433 453 Q HA 0.697 5.037 4.340 0.000 0.000 0.279 453 Q C -0.110 175.964 176.000 0.123 0.000 1.105 453 Q CA -1.080 54.791 55.803 0.113 0.000 0.815 453 Q CB 2.468 31.258 28.738 0.087 0.000 1.403 453 Q HN 1.244 nan 8.270 nan 0.000 0.435 454 L N 1.861 123.175 121.223 0.152 0.000 2.601 454 L HA -0.135 4.205 4.340 0.000 0.000 0.277 454 L C 0.011 176.984 176.870 0.172 0.000 1.219 454 L CA -0.051 54.898 54.840 0.182 0.000 0.915 454 L CB 0.313 42.486 42.059 0.189 0.000 1.160 454 L HN 0.600 nan 8.230 nan 0.000 0.494 455 L N 5.275 126.620 121.223 0.202 0.000 2.388 455 L HA 0.247 4.587 4.340 0.000 0.000 0.209 455 L C -0.186 176.891 176.870 0.344 0.000 1.061 455 L CA 0.830 55.781 54.840 0.185 0.000 0.834 455 L CB -0.390 41.710 42.059 0.069 0.000 1.029 455 L HN 0.606 nan 8.230 nan 0.000 0.473 456 W N 0.707 122.088 121.300 0.136 0.000 3.127 456 W HA 0.322 4.983 4.660 0.000 0.000 0.330 456 W C -0.603 176.044 176.519 0.213 0.000 1.187 456 W CA -1.671 55.751 57.345 0.128 0.000 1.198 456 W CB 1.127 30.636 29.460 0.082 0.000 1.408 456 W HN 0.042 nan 8.180 nan 0.000 0.529 457 D N 0.726 121.202 120.400 0.126 0.000 2.432 457 D HA 0.540 5.180 4.640 0.000 0.000 0.258 457 D C -0.773 175.541 176.300 0.023 0.000 1.146 457 D CA -0.232 53.826 54.000 0.096 0.000 1.015 457 D CB 1.593 42.387 40.800 -0.009 0.000 1.107 457 D HN 0.096 nan 8.370 nan 0.000 0.529 458 T N -0.137 114.474 114.554 0.095 0.000 2.824 458 T HA 0.483 4.833 4.350 0.000 0.000 0.282 458 T C -0.177 174.528 174.700 0.009 0.000 0.993 458 T CA -0.764 61.373 62.100 0.061 0.000 0.967 458 T CB 1.347 70.330 68.868 0.192 0.000 0.960 458 T HN 0.481 nan 8.240 nan 0.000 0.441 459 V N 0.900 120.792 119.914 -0.036 0.000 2.715 459 V HA 0.676 4.796 4.120 0.000 0.000 0.310 459 V C 1.221 177.321 176.094 0.010 0.000 1.054 459 V CA -0.450 61.838 62.300 -0.021 0.000 0.928 459 V CB 1.365 33.150 31.823 -0.062 0.000 1.007 459 V HN 0.936 nan 8.190 nan 0.000 0.437 460 T N -0.336 114.246 114.554 0.048 0.000 2.904 460 T HA 0.180 4.530 4.350 0.000 0.000 0.267 460 T C 1.723 176.451 174.700 0.046 0.000 1.059 460 T CA 1.621 63.777 62.100 0.093 0.000 1.137 460 T CB -0.502 68.509 68.868 0.238 0.000 0.879 460 T HN 2.575 nan 8.240 nan 0.000 0.467 461 G N 0.469 109.280 108.800 0.019 0.000 2.184 461 G HA2 -0.229 3.731 3.960 0.000 0.000 0.264 461 G HA3 -0.229 3.731 3.960 0.000 0.000 0.264 461 G C 0.125 175.014 174.900 -0.019 0.000 0.975 461 G CA 0.156 45.248 45.100 -0.013 0.000 0.642 461 G HN 0.774 nan 8.290 nan 0.000 0.536 462 V N 1.501 121.420 119.914 0.008 0.000 2.432 462 V HA 0.480 4.600 4.120 0.000 0.000 0.275 462 V C -0.005 176.086 176.094 -0.004 0.000 1.043 462 V CA -0.452 61.828 62.300 -0.033 0.000 0.925 462 V CB 1.746 33.486 31.823 -0.138 0.000 0.985 462 V HN 0.353 nan 8.190 nan 0.000 0.466 463 D N 4.723 125.124 120.400 0.000 0.000 2.317 463 D HA 0.309 4.949 4.640 0.000 0.000 0.234 463 D C 0.668 177.003 176.300 0.059 0.000 1.112 463 D CA -0.316 53.695 54.000 0.019 0.000 0.840 463 D CB 1.616 42.425 40.800 0.016 0.000 1.078 463 D HN 0.461 nan 8.370 nan 0.000 0.486 464 M N 2.569 122.195 119.600 0.043 0.000 2.562 464 M HA 0.033 4.513 4.480 0.000 0.000 0.257 464 M C 1.676 178.049 176.300 0.121 0.000 1.099 464 M CA 0.252 55.604 55.300 0.087 0.000 1.099 464 M CB 0.277 32.764 32.600 -0.188 0.000 1.427 464 M HN 0.481 nan 8.290 nan 0.000 0.489 465 A N 0.427 123.289 122.820 0.071 0.000 2.209 465 A HA 0.165 4.485 4.320 0.000 0.000 0.212 465 A C 1.089 178.731 177.584 0.097 0.000 1.158 465 A CA 0.474 52.555 52.037 0.073 0.000 0.742 465 A CB -0.230 18.794 19.000 0.040 0.000 0.790 465 A HN 0.351 nan 8.150 nan 0.000 0.472 466 L N 0.000 121.288 121.223 0.108 0.000 2.949 466 L HA 0.000 4.340 4.340 0.000 0.000 0.249 466 L CA 0.000 54.888 54.840 0.080 0.000 0.813 466 L CB 0.000 42.088 42.059 0.049 0.000 0.961 466 L HN 0.000 nan 8.230 nan 0.000 0.502