REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3k39_1_A DATA FIRST_RESID 78 DATA SEQUENCE PEWTYPRLSc PGSTFQKALL ISPHRFGETK GNSAPLIIRE PFIAcGPKEc DATA SEQUENCE KHFALTHYAA QPGGYYNGTR GDRNKLRHLI SVKLGKIPTV ENSIFHMAAW DATA SEQUENCE SGSAcHDGKE WTYIGVDGPE NNALLKIKYG EAYTDTYHSY ANNILRTQES DATA SEQUENCE AcNcIGGNcY LMITDGSASG ISECRFLKIR EGRIIKEIFP TGRVKHTEEc DATA SEQUENCE TcGFASNKTI EcAcRDNSYT AKRPFVKLNV ETDTAEIRLM cTETYLDTPR DATA SEQUENCE PDDGSITGPc ESNGDKGSGG IKGGFVHQRM ASKIGRWYSR TMSKTKRMGM DATA SEQUENCE GLYVKYDGDP WTDSDALALS GVMVSMEEPG WYSFGFEIKD KKcDVPcIGI DATA SEQUENCE EMVHDGGKET WHSAATAIYc LMGSGQLLWD TVTGVDMAL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 78 P HA 0.000 nan 4.420 nan 0.000 0.216 78 P C 0.000 177.195 177.300 -0.176 0.000 1.155 78 P CA 0.000 63.041 63.100 -0.098 0.000 0.800 78 P CB 0.000 31.652 31.700 -0.080 0.000 0.726 79 E N -0.730 119.372 120.200 -0.162 0.000 2.433 79 E HA 0.408 4.732 4.350 -0.043 0.000 0.273 79 E C -1.077 175.428 176.600 -0.158 0.000 0.950 79 E CA -0.427 55.838 56.400 -0.225 0.000 0.796 79 E CB 1.198 30.854 29.700 -0.073 0.000 1.330 79 E HN 0.447 nan 8.360 nan 0.000 0.455 80 W N 1.022 122.336 121.300 0.023 0.000 2.181 80 W HA 0.167 4.801 4.660 -0.044 0.000 0.335 80 W C 1.001 177.491 176.519 -0.049 0.000 1.310 80 W CA -0.320 56.986 57.345 -0.064 0.000 1.226 80 W CB 0.443 29.814 29.460 -0.148 0.000 1.155 80 W HN 0.238 nan 8.180 nan 0.000 0.565 81 T N -0.255 114.372 114.554 0.122 0.000 2.943 81 T HA 0.621 4.946 4.350 -0.043 0.000 0.284 81 T C -1.135 173.441 174.700 -0.207 0.000 1.015 81 T CA -0.667 61.471 62.100 0.064 0.000 1.042 81 T CB 1.227 70.132 68.868 0.062 0.000 1.055 81 T HN 0.347 nan 8.240 nan 0.000 0.500 82 Y N -0.123 120.141 120.300 -0.060 0.000 2.581 82 Y HA 0.532 5.056 4.550 -0.043 0.000 0.345 82 Y C -2.293 173.461 175.900 -0.244 0.000 1.036 82 Y CA -2.502 55.483 58.100 -0.192 0.000 1.042 82 Y CB 1.854 40.233 38.460 -0.136 0.000 1.289 82 Y HN 0.552 nan 8.280 nan 0.000 0.471 83 P HA 0.300 nan 4.420 nan 0.000 0.271 83 P C -1.059 176.198 177.300 -0.070 0.000 1.216 83 P CA -0.184 62.795 63.100 -0.203 0.000 0.776 83 P CB 1.313 32.800 31.700 -0.354 0.000 0.881 84 R N 1.036 121.523 120.500 -0.021 0.000 2.943 84 R HA 0.563 4.877 4.340 -0.043 0.000 0.246 84 R C -0.295 176.009 176.300 0.007 0.000 1.201 84 R CA -1.212 54.883 56.100 -0.007 0.000 1.056 84 R CB -0.095 30.206 30.300 0.002 0.000 1.243 84 R HN 0.209 nan 8.270 nan 0.000 0.498 85 L N 1.119 122.348 121.223 0.010 0.000 2.485 85 L HA 0.092 4.406 4.340 -0.043 0.000 0.275 85 L C 0.088 176.976 176.870 0.030 0.000 1.207 85 L CA 0.620 55.475 54.840 0.025 0.000 0.855 85 L CB 0.369 42.441 42.059 0.022 0.000 1.114 85 L HN 0.598 nan 8.230 nan 0.000 0.485 86 S N 1.089 116.818 115.700 0.048 0.000 2.584 86 S HA 0.146 4.590 4.470 -0.043 0.000 0.270 86 S C 0.149 174.765 174.600 0.027 0.000 1.346 86 S CA -0.841 57.383 58.200 0.041 0.000 1.018 86 S CB 0.380 63.623 63.200 0.073 0.000 0.899 86 S HN 0.688 nan 8.310 nan 0.000 0.542 87 c N 3.053 121.655 118.600 0.003 0.000 2.656 87 c HA 0.298 4.842 4.570 -0.043 0.000 0.391 87 c C -1.773 172.323 174.090 0.009 0.000 1.300 87 c CA -1.096 55.231 56.329 -0.005 0.000 2.302 87 c CB -0.911 41.581 42.510 -0.030 0.000 2.655 87 c HN 0.614 nan 8.230 nan 0.000 0.656 88 P HA 0.420 nan 4.420 nan 0.000 0.266 88 P C 0.007 177.322 177.300 0.025 0.000 1.195 88 P CA 1.068 64.185 63.100 0.027 0.000 0.768 88 P CB 0.238 31.948 31.700 0.017 0.000 0.838 89 G N 0.024 108.861 108.800 0.062 0.000 2.358 89 G HA2 0.360 4.294 3.960 -0.043 0.000 0.303 89 G HA3 0.360 4.294 3.960 -0.043 0.000 0.303 89 G C -0.390 174.614 174.900 0.173 0.000 1.537 89 G CA -0.100 45.046 45.100 0.077 0.000 0.928 89 G HN 0.460 nan 8.290 nan 0.000 0.656 90 S N -1.653 114.170 115.700 0.206 0.000 2.960 90 S HA 0.611 5.055 4.470 -0.043 0.000 0.256 90 S C 0.263 175.130 174.600 0.446 0.000 1.017 90 S CA 0.696 59.097 58.200 0.336 0.000 1.144 90 S CB 0.986 64.312 63.200 0.210 0.000 1.109 90 S HN 1.510 nan 8.310 nan 0.000 0.638 91 T N 0.984 115.740 114.554 0.336 0.000 2.932 91 T HA 0.646 4.970 4.350 -0.043 0.000 0.318 91 T C -1.807 173.027 174.700 0.224 0.000 1.265 91 T CA -0.418 61.896 62.100 0.356 0.000 1.036 91 T CB 0.744 69.772 68.868 0.267 0.000 1.209 91 T HN 0.077 nan 8.240 nan 0.000 0.484 92 F N 2.945 122.797 119.950 -0.165 0.000 2.382 92 F HA 0.606 5.108 4.527 -0.042 0.000 0.331 92 F C 0.977 176.799 175.800 0.036 0.000 1.121 92 F CA -0.401 57.501 58.000 -0.163 0.000 1.183 92 F CB 1.105 39.963 39.000 -0.236 0.000 1.207 92 F HN 0.383 nan 8.300 nan 0.000 0.555 93 Q N 0.696 120.591 119.800 0.159 0.000 2.528 93 Q HA 0.249 4.563 4.340 -0.043 0.000 0.289 93 Q C -0.907 175.115 176.000 0.036 0.000 1.091 93 Q CA -1.214 54.688 55.803 0.164 0.000 0.797 93 Q CB 2.424 31.190 28.738 0.047 0.000 1.466 93 Q HN 0.520 nan 8.270 nan 0.000 0.436 94 K N 0.376 120.696 120.400 -0.132 0.000 2.416 94 K HA 0.276 4.570 4.320 -0.043 0.000 0.283 94 K C 0.119 176.488 176.600 -0.385 0.000 1.037 94 K CA 0.464 56.316 56.287 -0.724 0.000 0.995 94 K CB 0.483 32.791 32.500 -0.321 0.000 0.938 94 K HN 0.687 nan 8.250 nan 0.000 0.475 95 A N 4.800 127.368 122.820 -0.420 0.000 1.938 95 A HA 0.221 4.515 4.320 -0.043 0.000 0.207 95 A C -0.173 177.337 177.584 -0.124 0.000 1.292 95 A CA 0.250 52.171 52.037 -0.195 0.000 0.700 95 A CB 0.216 19.130 19.000 -0.143 0.000 0.947 95 A HN 0.606 nan 8.150 nan 0.000 0.476 96 L N -1.266 119.882 121.223 -0.126 0.000 2.643 96 L HA 0.641 4.956 4.340 -0.043 0.000 0.257 96 L C -2.076 174.773 176.870 -0.035 0.000 0.922 96 L CA -0.473 54.336 54.840 -0.052 0.000 0.909 96 L CB 1.902 43.947 42.059 -0.023 0.000 1.424 96 L HN 0.248 nan 8.230 nan 0.000 0.422 97 L N 5.343 126.562 121.223 -0.007 0.000 2.341 97 L HA 0.726 5.040 4.340 -0.043 0.000 0.278 97 L C -1.317 175.573 176.870 0.034 0.000 1.005 97 L CA -0.270 54.581 54.840 0.018 0.000 0.818 97 L CB 1.624 43.696 42.059 0.022 0.000 1.259 97 L HN 0.507 nan 8.230 nan 0.000 0.418 98 I N 4.324 124.922 120.570 0.047 0.000 2.412 98 I HA 0.262 4.407 4.170 -0.043 0.000 0.279 98 I C 0.048 176.238 176.117 0.121 0.000 1.063 98 I CA -0.003 61.347 61.300 0.083 0.000 1.193 98 I CB 0.671 38.717 38.000 0.077 0.000 1.370 98 I HN 0.667 nan 8.210 nan 0.000 0.479 99 S N 8.082 123.838 115.700 0.093 0.000 2.328 99 S HA 0.435 4.880 4.470 -0.043 0.000 0.204 99 S C -1.608 172.994 174.600 0.003 0.000 1.475 99 S CA -1.242 57.010 58.200 0.085 0.000 1.148 99 S CB 0.639 63.863 63.200 0.041 0.000 1.077 99 S HN 0.257 nan 8.310 nan 0.000 0.479 100 P HA -0.052 nan 4.420 nan 0.000 0.223 100 P C 0.844 177.988 177.300 -0.261 0.000 1.151 100 P CA 0.881 63.943 63.100 -0.064 0.000 0.787 100 P CB 0.014 31.597 31.700 -0.195 0.000 0.788 101 H N -1.206 117.805 119.070 -0.099 0.000 2.551 101 H HA 0.181 4.715 4.556 -0.038 0.000 0.266 101 H C 1.689 176.838 175.328 -0.299 0.000 0.977 101 H CA 0.384 56.285 56.048 -0.246 0.000 1.163 101 H CB 0.088 29.632 29.762 -0.364 0.000 1.381 101 H HN 0.024 nan 8.280 nan 0.000 0.581 102 R N 0.496 120.780 120.500 -0.360 0.000 2.303 102 R HA -0.095 4.219 4.340 -0.043 0.000 0.225 102 R C 0.362 176.267 176.300 -0.660 0.000 1.114 102 R CA 0.686 56.436 56.100 -0.583 0.000 1.007 102 R CB -0.291 29.484 30.300 -0.875 0.000 0.861 102 R HN 0.284 nan 8.270 nan 0.000 0.471 103 F N -2.111 117.793 119.950 -0.077 0.000 2.724 103 F HA 0.335 4.842 4.527 -0.032 0.000 0.310 103 F C 1.611 177.346 175.800 -0.107 0.000 1.107 103 F CA -0.447 57.503 58.000 -0.083 0.000 1.218 103 F CB 0.409 39.356 39.000 -0.089 0.000 1.042 103 F HN -0.131 nan 8.300 nan 0.000 0.540 104 G N -0.217 108.566 108.800 -0.028 0.000 3.434 104 G HA2 0.149 4.083 3.960 -0.043 0.000 0.258 104 G HA3 0.149 4.083 3.960 -0.043 0.000 0.258 104 G C 0.157 175.011 174.900 -0.076 0.000 1.128 104 G CA -0.232 44.816 45.100 -0.087 0.000 0.792 104 G HN 0.166 nan 8.290 nan 0.000 0.539 105 E N -0.352 119.835 120.200 -0.021 0.000 2.438 105 E HA 0.203 4.527 4.350 -0.043 0.000 0.261 105 E C 1.396 178.003 176.600 0.011 0.000 1.103 105 E CA 0.168 56.570 56.400 0.003 0.000 0.959 105 E CB 0.568 30.280 29.700 0.019 0.000 0.958 105 E HN -0.037 nan 8.360 nan 0.000 0.447 106 T N 1.791 116.360 114.554 0.025 0.000 2.720 106 T HA -0.137 4.187 4.350 -0.043 0.000 0.268 106 T C 1.220 175.931 174.700 0.018 0.000 1.037 106 T CA 1.063 63.178 62.100 0.025 0.000 1.144 106 T CB 0.017 68.906 68.868 0.035 0.000 0.864 106 T HN 0.265 nan 8.240 nan 0.000 0.444 107 K N 0.969 121.381 120.400 0.021 0.000 2.486 107 K HA 0.146 4.440 4.320 -0.043 0.000 0.194 107 K C 1.259 177.871 176.600 0.019 0.000 1.033 107 K CA 0.061 56.359 56.287 0.018 0.000 1.004 107 K CB -0.258 32.255 32.500 0.020 0.000 0.798 107 K HN 0.380 nan 8.250 nan 0.000 0.495 108 G N 0.773 109.587 108.800 0.023 0.000 2.557 108 G HA2 0.154 4.088 3.960 -0.043 0.000 0.302 108 G HA3 0.154 4.088 3.960 -0.043 0.000 0.302 108 G C 0.049 174.957 174.900 0.013 0.000 1.311 108 G CA -0.497 44.620 45.100 0.028 0.000 1.030 108 G HN 0.083 nan 8.290 nan 0.000 0.509 109 N N -0.274 118.430 118.700 0.006 0.000 2.497 109 N HA 0.231 4.946 4.740 -0.043 0.000 0.284 109 N C -0.449 175.047 175.510 -0.025 0.000 1.459 109 N CA -0.137 52.906 53.050 -0.011 0.000 0.899 109 N CB 1.201 39.677 38.487 -0.019 0.000 1.316 109 N HN 0.250 nan 8.380 nan 0.000 0.500 110 S N -0.044 115.648 115.700 -0.015 0.000 2.726 110 S HA 0.777 5.222 4.470 -0.043 0.000 0.308 110 S C -0.002 174.582 174.600 -0.027 0.000 1.115 110 S CA -0.679 57.502 58.200 -0.032 0.000 0.965 110 S CB 2.296 65.477 63.200 -0.031 0.000 1.145 110 S HN 0.223 nan 8.310 nan 0.000 0.532 111 A N 2.384 125.180 122.820 -0.040 0.000 3.317 111 A HA 0.503 4.798 4.320 -0.043 0.000 0.307 111 A C -2.905 174.645 177.584 -0.057 0.000 1.003 111 A CA -1.378 50.639 52.037 -0.033 0.000 0.882 111 A CB 0.000 18.990 19.000 -0.016 0.000 1.136 111 A HN 0.455 nan 8.150 nan 0.000 0.488 112 P HA 0.187 nan 4.420 nan 0.000 0.271 112 P C -0.169 177.050 177.300 -0.134 0.000 1.216 112 P CA 0.274 63.258 63.100 -0.192 0.000 0.771 112 P CB 0.943 32.377 31.700 -0.442 0.000 0.864 113 L N 3.760 124.927 121.223 -0.094 0.000 2.397 113 L HA 0.271 4.585 4.340 -0.043 0.000 0.271 113 L C 1.085 178.014 176.870 0.099 0.000 1.148 113 L CA -0.699 54.139 54.840 -0.003 0.000 0.825 113 L CB 0.234 42.257 42.059 -0.060 0.000 1.117 113 L HN 0.271 nan 8.230 nan 0.000 0.456 114 I N 4.517 125.199 120.570 0.186 0.000 2.452 114 I HA 0.144 4.288 4.170 -0.043 0.000 0.287 114 I C -0.028 176.232 176.117 0.239 0.000 1.079 114 I CA 0.149 61.609 61.300 0.268 0.000 1.387 114 I CB 0.475 38.645 38.000 0.283 0.000 1.404 114 I HN 0.452 nan 8.210 nan 0.000 0.522 115 I N 4.847 125.557 120.570 0.233 0.000 3.279 115 I HA 0.724 4.869 4.170 -0.043 0.000 0.315 115 I C -0.637 175.572 176.117 0.153 0.000 1.187 115 I CA -0.788 60.610 61.300 0.163 0.000 0.953 115 I CB 2.058 40.094 38.000 0.060 0.000 1.279 115 I HN 0.423 nan 8.210 nan 0.000 0.465 116 R N 0.000 120.571 120.500 0.118 0.000 2.762 116 R HA 0.410 4.725 4.340 -0.043 0.000 0.271 116 R C -1.230 175.130 176.300 0.099 0.000 1.038 116 R CA -0.968 55.177 56.100 0.076 0.000 0.906 116 R CB 1.517 31.872 30.300 0.092 0.000 1.259 116 R HN 0.791 nan 8.270 nan 0.000 0.457 117 E N 0.199 120.461 120.200 0.104 0.000 2.230 117 E HA -0.152 4.172 4.350 -0.043 0.000 0.206 117 E C -2.507 174.251 176.600 0.263 0.000 1.309 117 E CA 0.522 57.062 56.400 0.233 0.000 0.697 117 E CB -1.138 28.716 29.700 0.256 0.000 1.146 117 E HN 0.238 nan 8.360 nan 0.000 0.363 118 P HA 0.508 nan 4.420 nan 0.000 0.278 118 P C -0.303 177.044 177.300 0.078 0.000 1.258 118 P CA -0.381 62.825 63.100 0.175 0.000 0.811 118 P CB 0.645 32.522 31.700 0.295 0.000 1.063 119 F N -1.696 118.090 119.950 -0.274 0.000 2.770 119 F HA 0.657 5.162 4.527 -0.036 0.000 0.313 119 F C -2.059 173.541 175.800 -0.333 0.000 1.154 119 F CA -1.214 56.184 58.000 -1.003 0.000 0.923 119 F CB 0.528 39.051 39.000 -0.796 0.000 1.301 119 F HN 0.060 nan 8.300 nan 0.000 0.449 120 I N 1.941 122.374 120.570 -0.228 0.000 2.608 120 I HA 0.835 4.979 4.170 -0.043 0.000 0.295 120 I C -0.742 175.454 176.117 0.133 0.000 1.049 120 I CA -1.086 60.104 61.300 -0.183 0.000 1.063 120 I CB 2.045 39.552 38.000 -0.821 0.000 1.248 120 I HN 1.014 nan 8.210 nan 0.000 0.424 121 A N 4.648 127.664 122.820 0.326 0.000 2.486 121 A HA 0.799 5.094 4.320 -0.043 0.000 0.300 121 A C -1.407 176.524 177.584 0.577 0.000 1.048 121 A CA -0.427 51.926 52.037 0.526 0.000 0.696 121 A CB 1.461 20.880 19.000 0.699 0.000 1.278 121 A HN 0.738 nan 8.150 nan 0.000 0.405 122 c N 1.247 120.129 118.600 0.470 0.000 2.455 122 c HA 0.875 5.420 4.570 -0.043 0.000 0.320 122 c C 1.147 175.304 174.090 0.112 0.000 1.226 122 c CA -0.133 56.410 56.329 0.358 0.000 1.569 122 c CB 1.147 43.826 42.510 0.282 0.000 2.200 122 c HN 1.188 nan 8.230 nan 0.000 0.491 123 G N 1.847 110.587 108.800 -0.100 0.000 2.583 123 G HA2 0.546 4.480 3.960 -0.043 0.000 0.280 123 G HA3 0.546 4.480 3.960 -0.043 0.000 0.280 123 G C -1.908 172.828 174.900 -0.273 0.000 1.376 123 G CA -0.603 44.154 45.100 -0.573 0.000 1.043 123 G HN 0.453 nan 8.290 nan 0.000 0.538 124 P HA 0.075 nan 4.420 nan 0.000 0.229 124 P C 0.998 178.256 177.300 -0.071 0.000 1.160 124 P CA 1.222 64.249 63.100 -0.121 0.000 0.777 124 P CB 0.198 31.843 31.700 -0.092 0.000 0.814 125 K N -2.505 117.847 120.400 -0.080 0.000 2.474 125 K HA 0.277 4.572 4.320 -0.043 0.000 0.204 125 K C 0.636 177.250 176.600 0.024 0.000 1.220 125 K CA -0.132 56.145 56.287 -0.016 0.000 0.966 125 K CB 0.778 33.275 32.500 -0.005 0.000 1.049 125 K HN -0.103 nan 8.250 nan 0.000 0.554 126 E N 0.644 120.876 120.200 0.052 0.000 2.293 126 E HA 0.361 4.685 4.350 -0.043 0.000 0.270 126 E C -1.479 175.231 176.600 0.183 0.000 0.879 126 E CA -0.992 55.480 56.400 0.120 0.000 0.756 126 E CB 2.297 32.106 29.700 0.182 0.000 1.208 126 E HN 0.189 nan 8.360 nan 0.000 0.428 127 c N 3.439 122.120 118.600 0.135 0.000 2.303 127 c HA 0.452 4.997 4.570 -0.043 0.000 0.326 127 c C -0.127 173.973 174.090 0.016 0.000 1.285 127 c CA -0.720 55.694 56.329 0.142 0.000 1.675 127 c CB 0.205 42.784 42.510 0.115 0.000 2.289 127 c HN 0.543 nan 8.230 nan 0.000 0.512 128 K N 1.717 122.079 120.400 -0.063 0.000 2.164 128 K HA 0.341 4.635 4.320 -0.043 0.000 0.258 128 K C -0.437 175.884 176.600 -0.465 0.000 0.951 128 K CA -0.374 55.660 56.287 -0.421 0.000 0.844 128 K CB 1.283 33.240 32.500 -0.906 0.000 1.099 128 K HN 0.809 nan 8.250 nan 0.000 0.435 129 H N 3.716 122.414 119.070 -0.619 0.000 2.581 129 H HA 0.245 4.774 4.556 -0.046 0.000 0.308 129 H C -1.089 173.826 175.328 -0.688 0.000 1.040 129 H CA -0.721 55.027 56.048 -0.499 0.000 1.231 129 H CB 0.357 29.951 29.762 -0.280 0.000 1.396 129 H HN 0.347 nan 8.280 nan 0.000 0.467 130 F N 2.898 122.501 119.950 -0.579 0.000 2.450 130 F HA 0.657 5.166 4.527 -0.032 0.000 0.328 130 F C 0.336 175.739 175.800 -0.662 0.000 1.068 130 F CA -0.225 57.325 58.000 -0.751 0.000 1.007 130 F CB 1.827 40.075 39.000 -1.253 0.000 1.251 130 F HN 0.623 nan 8.300 nan 0.000 0.492 131 A N 0.984 123.663 122.820 -0.235 0.000 2.586 131 A HA 0.711 5.005 4.320 -0.043 0.000 0.290 131 A C -2.000 175.558 177.584 -0.043 0.000 1.086 131 A CA -0.809 51.151 52.037 -0.128 0.000 0.665 131 A CB 1.109 20.003 19.000 -0.177 0.000 1.279 131 A HN 0.668 nan 8.150 nan 0.000 0.423 132 L N 1.795 123.032 121.223 0.022 0.000 2.264 132 L HA 0.442 4.756 4.340 -0.043 0.000 0.287 132 L C 0.603 177.465 176.870 -0.013 0.000 1.039 132 L CA -0.343 54.511 54.840 0.024 0.000 0.829 132 L CB 1.299 43.406 42.059 0.080 0.000 1.211 132 L HN 0.820 nan 8.230 nan 0.000 0.427 133 T N 0.701 115.225 114.554 -0.050 0.000 2.882 133 T HA 0.155 4.480 4.350 -0.043 0.000 0.287 133 T C 0.841 175.559 174.700 0.030 0.000 1.014 133 T CA -0.237 61.855 62.100 -0.014 0.000 1.049 133 T CB 0.484 69.272 68.868 -0.133 0.000 1.001 133 T HN 0.503 nan 8.240 nan 0.000 0.525 134 H N 3.185 122.362 119.070 0.179 0.000 2.537 134 H HA 0.075 4.604 4.556 -0.044 0.000 0.295 134 H C -0.250 175.267 175.328 0.314 0.000 1.054 134 H CA -0.041 56.151 56.048 0.240 0.000 1.156 134 H CB -0.244 29.650 29.762 0.219 0.000 1.468 134 H HN 0.810 nan 8.280 nan 0.000 0.551 135 Y N 0.199 120.630 120.300 0.219 0.000 3.305 135 Y HA -0.270 4.257 4.550 -0.038 0.000 0.212 135 Y C -0.103 175.892 175.900 0.158 0.000 1.248 135 Y CA 0.344 58.563 58.100 0.198 0.000 1.359 135 Y CB -1.391 37.152 38.460 0.137 0.000 1.407 135 Y HN 0.449 nan 8.280 nan 0.000 0.572 136 A N -0.414 122.607 122.820 0.335 0.000 2.593 136 A HA 1.024 5.318 4.320 -0.043 0.000 0.290 136 A C -0.933 176.809 177.584 0.264 0.000 1.126 136 A CA -0.226 52.008 52.037 0.328 0.000 0.695 136 A CB 1.326 20.562 19.000 0.394 0.000 1.290 136 A HN 1.214 nan 8.150 nan 0.000 0.414 137 A N -0.121 122.851 122.820 0.253 0.000 2.527 137 A HA 0.809 5.104 4.320 -0.043 0.000 0.293 137 A C -0.983 176.709 177.584 0.179 0.000 1.117 137 A CA -0.490 51.647 52.037 0.166 0.000 0.723 137 A CB 1.636 20.702 19.000 0.109 0.000 1.313 137 A HN 0.862 nan 8.150 nan 0.000 0.411 138 Q N 1.073 120.908 119.800 0.060 0.000 2.330 138 Q HA 0.504 4.818 4.340 -0.043 0.000 0.269 138 Q C -2.728 173.239 176.000 -0.055 0.000 1.022 138 Q CA -2.084 53.700 55.803 -0.033 0.000 0.796 138 Q CB 2.333 30.821 28.738 -0.417 0.000 1.271 138 Q HN 0.517 nan 8.270 nan 0.000 0.450 139 P HA 0.442 nan 4.420 nan 0.000 0.277 139 P C -0.577 176.749 177.300 0.043 0.000 1.240 139 P CA 0.052 63.191 63.100 0.065 0.000 0.798 139 P CB 1.399 33.117 31.700 0.030 0.000 0.979 140 G N -0.607 108.163 108.800 -0.050 0.000 2.554 140 G HA2 0.501 4.435 3.960 -0.043 0.000 0.306 140 G HA3 0.501 4.435 3.960 -0.043 0.000 0.306 140 G C -0.605 173.961 174.900 -0.556 0.000 1.320 140 G CA -0.256 44.736 45.100 -0.180 0.000 0.800 140 G HN 0.496 nan 8.290 nan 0.000 0.481 141 G N -1.310 107.157 108.800 -0.555 0.000 3.863 141 G HA2 0.404 4.339 3.960 -0.043 0.000 0.290 141 G HA3 0.404 4.339 3.960 -0.043 0.000 0.290 141 G C -0.377 174.087 174.900 -0.726 0.000 1.018 141 G CA 0.050 44.740 45.100 -0.684 0.000 0.824 141 G HN 0.329 nan 8.290 nan 0.000 0.507 142 Y N 0.156 120.364 120.300 -0.153 0.000 2.751 142 Y HA 0.326 4.849 4.550 -0.044 0.000 0.289 142 Y C 1.255 177.266 175.900 0.186 0.000 1.110 142 Y CA -1.432 56.686 58.100 0.031 0.000 1.251 142 Y CB -0.001 38.512 38.460 0.089 0.000 1.178 142 Y HN 0.177 nan 8.280 nan 0.000 0.540 143 Y N -0.642 119.753 120.300 0.158 0.000 2.200 143 Y HA -0.148 4.375 4.550 -0.045 0.000 0.290 143 Y C 1.279 177.238 175.900 0.100 0.000 1.137 143 Y CA -0.009 58.182 58.100 0.152 0.000 1.163 143 Y CB -0.780 37.779 38.460 0.164 0.000 0.988 143 Y HN 0.143 nan 8.280 nan 0.000 0.518 144 N N 0.616 119.460 118.700 0.240 0.000 2.332 144 N HA 0.146 4.860 4.740 -0.043 0.000 0.274 144 N C 1.015 176.591 175.510 0.109 0.000 1.351 144 N CA 1.509 54.642 53.050 0.139 0.000 0.875 144 N CB 0.030 38.580 38.487 0.104 0.000 1.140 144 N HN 0.574 nan 8.380 nan 0.000 0.489 145 G N 1.599 110.424 108.800 0.042 0.000 2.184 145 G HA2 -0.285 3.650 3.960 -0.043 0.000 0.206 145 G HA3 -0.285 3.650 3.960 -0.043 0.000 0.206 145 G C 0.887 175.681 174.900 -0.177 0.000 0.995 145 G CA 0.508 45.605 45.100 -0.005 0.000 0.651 145 G HN 0.712 nan 8.290 nan 0.000 0.511 146 T N -1.617 112.807 114.554 -0.217 0.000 3.085 146 T HA 0.197 4.521 4.350 -0.043 0.000 0.263 146 T C 1.964 176.432 174.700 -0.387 0.000 1.127 146 T CA 1.136 62.913 62.100 -0.538 0.000 1.103 146 T CB -0.075 68.708 68.868 -0.143 0.000 0.921 146 T HN 0.402 nan 8.240 nan 0.000 0.510 147 R N 1.104 121.439 120.500 -0.275 0.000 2.193 147 R HA 0.189 4.503 4.340 -0.043 0.000 0.213 147 R C 1.570 177.765 176.300 -0.176 0.000 1.055 147 R CA 0.315 56.178 56.100 -0.395 0.000 0.995 147 R CB -0.366 29.679 30.300 -0.424 0.000 0.893 147 R HN 0.509 nan 8.270 nan 0.000 0.459 148 G N 0.457 109.210 108.800 -0.079 0.000 2.614 148 G HA2 -0.085 3.849 3.960 -0.043 0.000 0.239 148 G HA3 -0.085 3.849 3.960 -0.043 0.000 0.239 148 G C -0.066 174.924 174.900 0.151 0.000 1.240 148 G CA -0.371 44.749 45.100 0.033 0.000 0.842 148 G HN 0.043 nan 8.290 nan 0.000 0.584 149 D N -0.101 120.342 120.400 0.072 0.000 2.262 149 D HA 0.066 4.680 4.640 -0.043 0.000 0.212 149 D C 0.988 177.287 176.300 -0.001 0.000 0.964 149 D CA 0.819 54.853 54.000 0.056 0.000 0.875 149 D CB 0.430 41.219 40.800 -0.019 0.000 0.996 149 D HN 0.338 nan 8.370 nan 0.000 0.497 150 R N 0.467 120.895 120.500 -0.120 0.000 2.621 150 R HA 0.464 4.778 4.340 -0.043 0.000 0.284 150 R C -0.848 175.412 176.300 -0.065 0.000 0.998 150 R CA -0.703 55.209 56.100 -0.314 0.000 0.895 150 R CB 1.849 31.490 30.300 -1.098 0.000 1.195 150 R HN 0.042 nan 8.270 nan 0.000 0.450 151 N N -0.475 118.304 118.700 0.131 0.000 3.277 151 N HA 0.176 4.890 4.740 -0.043 0.000 0.278 151 N C -0.543 175.128 175.510 0.268 0.000 1.544 151 N CA -1.062 52.094 53.050 0.176 0.000 0.869 151 N CB 0.850 39.443 38.487 0.176 0.000 1.584 151 N HN 0.262 nan 8.380 nan 0.000 0.564 152 K N -0.529 119.984 120.400 0.190 0.000 2.486 152 K HA 0.286 4.580 4.320 -0.043 0.000 0.194 152 K C 0.737 177.433 176.600 0.159 0.000 1.033 152 K CA 0.671 57.053 56.287 0.159 0.000 1.004 152 K CB -0.277 32.282 32.500 0.099 0.000 0.798 152 K HN 0.418 nan 8.250 nan 0.000 0.495 153 L N -0.386 120.952 121.223 0.193 0.000 2.470 153 L HA 0.125 4.439 4.340 -0.043 0.000 0.219 153 L C 0.811 177.971 176.870 0.483 0.000 1.071 153 L CA -0.321 54.665 54.840 0.244 0.000 0.850 153 L CB 0.113 42.258 42.059 0.143 0.000 1.040 153 L HN -0.029 nan 8.230 nan 0.000 0.475 154 R N 0.369 121.061 120.500 0.321 0.000 2.500 154 R HA -0.036 4.278 4.340 -0.043 0.000 0.281 154 R C -1.023 175.424 176.300 0.246 0.000 0.953 154 R CA 0.819 57.058 56.100 0.232 0.000 1.108 154 R CB -0.031 30.354 30.300 0.141 0.000 0.901 154 R HN 0.092 nan 8.270 nan 0.000 0.410 155 H N 1.754 120.880 119.070 0.093 0.000 2.974 155 H HA 0.288 4.819 4.556 -0.042 0.000 0.366 155 H C -1.311 173.996 175.328 -0.034 0.000 1.155 155 H CA -0.795 55.296 56.048 0.072 0.000 1.186 155 H CB 1.266 31.119 29.762 0.152 0.000 1.799 155 H HN 0.368 nan 8.280 nan 0.000 0.541 156 L N 4.160 125.428 121.223 0.075 0.000 2.361 156 L HA 0.353 4.667 4.340 -0.043 0.000 0.278 156 L C -0.761 176.142 176.870 0.055 0.000 1.113 156 L CA -0.063 54.821 54.840 0.073 0.000 0.849 156 L CB -0.600 41.520 42.059 0.102 0.000 1.155 156 L HN 0.584 nan 8.230 nan 0.000 0.452 157 I N 2.099 122.637 120.570 -0.052 0.000 3.108 157 I HA 0.965 5.109 4.170 -0.043 0.000 0.312 157 I C -0.387 175.673 176.117 -0.095 0.000 1.095 157 I CA -0.421 60.757 61.300 -0.203 0.000 1.000 157 I CB 2.169 39.789 38.000 -0.632 0.000 1.229 157 I HN 0.596 nan 8.210 nan 0.000 0.454 158 S N 1.682 117.258 115.700 -0.208 0.000 2.596 158 S HA 0.939 5.383 4.470 -0.043 0.000 0.270 158 S C -0.794 173.585 174.600 -0.369 0.000 1.155 158 S CA -0.205 57.741 58.200 -0.423 0.000 0.827 158 S CB 1.399 64.202 63.200 -0.662 0.000 1.130 158 S HN 1.829 nan 8.310 nan 0.000 0.467 159 V N -1.405 118.272 119.914 -0.396 0.000 3.130 159 V HA 0.690 4.785 4.120 -0.043 0.000 0.310 159 V C -0.333 175.605 176.094 -0.260 0.000 1.158 159 V CA -1.333 60.808 62.300 -0.265 0.000 1.029 159 V CB 1.508 33.224 31.823 -0.178 0.000 1.057 159 V HN 1.229 nan 8.190 nan 0.000 0.436 160 K N 1.649 121.945 120.400 -0.175 0.000 2.447 160 K HA 0.226 4.520 4.320 -0.043 0.000 0.281 160 K C -0.315 176.236 176.600 -0.082 0.000 1.031 160 K CA -0.473 55.740 56.287 -0.124 0.000 1.019 160 K CB 0.609 33.064 32.500 -0.075 0.000 0.918 160 K HN 0.748 nan 8.250 nan 0.000 0.476 161 L N 4.961 126.142 121.223 -0.069 0.000 2.559 161 L HA 0.083 4.397 4.340 -0.043 0.000 0.274 161 L C 1.069 177.925 176.870 -0.024 0.000 1.205 161 L CA 2.197 57.010 54.840 -0.045 0.000 0.907 161 L CB 0.317 42.342 42.059 -0.056 0.000 1.153 161 L HN 1.003 nan 8.230 nan 0.000 0.490 162 G N 2.813 111.605 108.800 -0.014 0.000 2.253 162 G HA2 -0.173 3.762 3.960 -0.043 0.000 0.209 162 G HA3 -0.173 3.762 3.960 -0.043 0.000 0.209 162 G C 0.188 175.089 174.900 0.002 0.000 0.997 162 G CA -0.188 44.909 45.100 -0.004 0.000 0.640 162 G HN 0.537 nan 8.290 nan 0.000 0.496 163 K N 1.150 121.547 120.400 -0.005 0.000 2.130 163 K HA 0.580 4.874 4.320 -0.043 0.000 0.268 163 K C 0.453 177.054 176.600 0.002 0.000 0.983 163 K CA -0.837 55.439 56.287 -0.019 0.000 0.893 163 K CB 1.660 34.132 32.500 -0.048 0.000 1.066 163 K HN 0.174 nan 8.250 nan 0.000 0.450 164 I N 4.571 125.136 120.570 -0.008 0.000 2.471 164 I HA 0.062 4.206 4.170 -0.043 0.000 0.286 164 I C -1.825 174.266 176.117 -0.044 0.000 1.079 164 I CA -2.465 58.840 61.300 0.009 0.000 1.398 164 I CB 0.180 38.183 38.000 0.005 0.000 1.403 164 I HN 0.162 nan 8.210 nan 0.000 0.530 165 P HA 0.101 nan 4.420 nan 0.000 0.260 165 P C -0.001 177.231 177.300 -0.113 0.000 1.651 165 P CA -0.091 62.936 63.100 -0.122 0.000 1.139 165 P CB -0.233 31.353 31.700 -0.189 0.000 1.756 166 T N -1.450 113.048 114.554 -0.093 0.000 2.893 166 T HA 0.255 4.579 4.350 -0.043 0.000 0.279 166 T C 1.450 176.123 174.700 -0.045 0.000 0.991 166 T CA -0.656 61.399 62.100 -0.075 0.000 0.950 166 T CB 0.230 69.052 68.868 -0.076 0.000 1.223 166 T HN -0.072 nan 8.240 nan 0.000 0.585 167 V N 1.109 121.012 119.914 -0.018 0.000 2.287 167 V HA -0.135 3.959 4.120 -0.043 0.000 0.248 167 V C 2.744 178.844 176.094 0.011 0.000 1.053 167 V CA 2.115 64.429 62.300 0.022 0.000 1.027 167 V CB -0.963 30.867 31.823 0.011 0.000 0.646 167 V HN 0.894 nan 8.190 nan 0.000 0.447 168 E N -0.305 119.880 120.200 -0.025 0.000 2.122 168 E HA -0.114 4.210 4.350 -0.043 0.000 0.190 168 E C 2.021 178.594 176.600 -0.044 0.000 0.977 168 E CA 0.765 57.142 56.400 -0.037 0.000 0.820 168 E CB -0.173 29.499 29.700 -0.047 0.000 0.770 168 E HN 0.502 nan 8.360 nan 0.000 0.462 169 N N 0.691 119.357 118.700 -0.056 0.000 2.244 169 N HA -0.030 4.685 4.740 -0.043 0.000 0.183 169 N C 0.427 175.887 175.510 -0.083 0.000 1.016 169 N CA 0.486 53.493 53.050 -0.072 0.000 0.866 169 N CB 0.068 38.505 38.487 -0.082 0.000 0.980 169 N HN -0.074 nan 8.380 nan 0.000 0.430 170 S N 0.194 115.849 115.700 -0.075 0.000 2.614 170 S HA 0.356 4.800 4.470 -0.043 0.000 0.265 170 S C 0.240 174.800 174.600 -0.067 0.000 1.303 170 S CA -0.522 57.605 58.200 -0.122 0.000 1.000 170 S CB 1.565 64.651 63.200 -0.189 0.000 0.935 170 S HN 0.158 nan 8.310 nan 0.000 0.551 171 I N 1.017 121.486 120.570 -0.167 0.000 2.509 171 I HA 0.469 4.613 4.170 -0.043 0.000 0.293 171 I C -1.600 174.361 176.117 -0.261 0.000 1.020 171 I CA -1.011 60.190 61.300 -0.165 0.000 1.088 171 I CB 0.942 38.750 38.000 -0.321 0.000 1.267 171 I HN 0.511 nan 8.210 nan 0.000 0.430 172 F N 6.620 126.354 119.950 -0.360 0.000 2.371 172 F HA 0.338 4.832 4.527 -0.056 0.000 0.363 172 F C 1.303 176.959 175.800 -0.239 0.000 1.122 172 F CA -0.424 57.433 58.000 -0.239 0.000 1.129 172 F CB 0.637 39.529 39.000 -0.181 0.000 1.173 172 F HN 0.560 nan 8.300 nan 0.000 0.489 173 H N 3.818 122.911 119.070 0.038 0.000 2.329 173 H HA 0.167 4.699 4.556 -0.039 0.000 0.306 173 H C 0.500 175.885 175.328 0.095 0.000 1.062 173 H CA 1.253 57.247 56.048 -0.090 0.000 1.364 173 H CB 0.468 30.046 29.762 -0.308 0.000 1.409 173 H HN 0.546 nan 8.280 nan 0.000 0.519 174 M N -1.438 118.334 119.600 0.287 0.000 2.732 174 M HA 0.603 5.057 4.480 -0.043 0.000 0.272 174 M C -1.535 174.708 176.300 -0.095 0.000 1.203 174 M CA -1.022 54.413 55.300 0.224 0.000 0.841 174 M CB 2.350 35.107 32.600 0.262 0.000 1.685 174 M HN -0.081 nan 8.290 nan 0.000 0.492 175 A N 1.502 124.075 122.820 -0.411 0.000 2.477 175 A HA 0.758 5.052 4.320 -0.043 0.000 0.246 175 A C 0.022 177.367 177.584 -0.399 0.000 1.078 175 A CA 0.433 51.970 52.037 -0.833 0.000 0.770 175 A CB -0.417 18.290 19.000 -0.488 0.000 1.011 175 A HN 1.879 nan 8.150 nan 0.000 0.494 176 A N 2.310 124.930 122.820 -0.333 0.000 2.573 176 A HA 0.535 4.829 4.320 -0.043 0.000 0.299 176 A C -0.320 177.189 177.584 -0.124 0.000 1.060 176 A CA -0.195 51.669 52.037 -0.288 0.000 0.736 176 A CB 0.238 19.137 19.000 -0.168 0.000 1.280 176 A HN 1.593 nan 8.150 nan 0.000 0.401 177 W N 1.310 122.602 121.300 -0.013 0.000 2.846 177 W HA 0.584 5.219 4.660 -0.043 0.000 0.391 177 W C -0.049 176.486 176.519 0.027 0.000 1.011 177 W CA 0.196 57.539 57.345 -0.003 0.000 1.832 177 W CB 0.310 29.771 29.460 0.001 0.000 1.151 177 W HN 0.906 nan 8.180 nan 0.000 0.582 178 S N 0.468 116.280 115.700 0.185 0.000 2.562 178 S HA 0.672 5.116 4.470 -0.043 0.000 0.274 178 S C -0.606 174.013 174.600 0.031 0.000 1.160 178 S CA -0.032 58.276 58.200 0.180 0.000 0.933 178 S CB 1.241 64.604 63.200 0.272 0.000 1.100 178 S HN 0.323 nan 8.310 nan 0.000 0.468 179 G N 1.208 110.045 108.800 0.063 0.000 2.725 179 G HA2 0.825 4.759 3.960 -0.043 0.000 0.288 179 G HA3 0.825 4.759 3.960 -0.043 0.000 0.288 179 G C -1.147 173.715 174.900 -0.064 0.000 1.399 179 G CA -0.408 44.717 45.100 0.042 0.000 0.859 179 G HN 1.045 nan 8.290 nan 0.000 0.479 180 S N -2.074 113.578 115.700 -0.080 0.000 2.595 180 S HA 0.849 5.293 4.470 -0.043 0.000 0.270 180 S C -1.199 173.326 174.600 -0.125 0.000 1.145 180 S CA 0.421 58.448 58.200 -0.290 0.000 0.825 180 S CB 1.271 64.302 63.200 -0.282 0.000 1.107 180 S HN 2.319 nan 8.310 nan 0.000 0.461 181 A N 0.571 123.297 122.820 -0.156 0.000 2.610 181 A HA 0.898 5.192 4.320 -0.043 0.000 0.291 181 A C -0.963 176.641 177.584 0.034 0.000 1.086 181 A CA -0.154 51.769 52.037 -0.189 0.000 0.677 181 A CB 0.618 19.169 19.000 -0.748 0.000 1.278 181 A HN 2.266 nan 8.150 nan 0.000 0.414 182 c N -0.860 117.822 118.600 0.136 0.000 3.289 182 c HA 0.763 5.307 4.570 -0.043 0.000 0.354 182 c C -0.867 173.254 174.090 0.052 0.000 1.201 182 c CA -0.762 55.680 56.329 0.188 0.000 1.199 182 c CB 0.280 42.846 42.510 0.094 0.000 1.511 182 c HN 1.313 nan 8.230 nan 0.000 0.506 183 H N 0.847 119.731 119.070 -0.310 0.000 2.458 183 H HA 0.558 5.087 4.556 -0.044 0.000 0.330 183 H C 0.578 175.762 175.328 -0.240 0.000 1.111 183 H CA 0.353 56.039 56.048 -0.604 0.000 1.245 183 H CB 1.446 30.523 29.762 -1.141 0.000 1.456 183 H HN 0.836 nan 8.280 nan 0.000 0.488 184 D N 2.237 122.477 120.400 -0.267 0.000 2.340 184 D HA 0.159 4.773 4.640 -0.043 0.000 0.217 184 D C 1.494 177.894 176.300 0.167 0.000 1.081 184 D CA 0.536 54.539 54.000 0.005 0.000 0.842 184 D CB 0.466 41.315 40.800 0.083 0.000 0.934 184 D HN 0.826 nan 8.370 nan 0.000 0.511 185 G N 0.644 109.536 108.800 0.154 0.000 2.313 185 G HA2 -0.318 3.616 3.960 -0.043 0.000 0.215 185 G HA3 -0.318 3.616 3.960 -0.043 0.000 0.215 185 G C 1.184 176.127 174.900 0.072 0.000 1.023 185 G CA 0.245 45.464 45.100 0.198 0.000 0.626 185 G HN 0.407 nan 8.290 nan 0.000 0.503 186 K N -0.138 120.196 120.400 -0.109 0.000 2.350 186 K HA 0.446 4.741 4.320 -0.043 0.000 0.196 186 K C 0.569 176.984 176.600 -0.309 0.000 1.084 186 K CA 0.880 57.064 56.287 -0.172 0.000 0.967 186 K CB 0.862 33.228 32.500 -0.223 0.000 0.950 186 K HN 0.305 nan 8.250 nan 0.000 0.512 187 E N -0.607 119.195 120.200 -0.663 0.000 2.401 187 E HA 0.197 4.521 4.350 -0.043 0.000 0.280 187 E C -2.000 174.042 176.600 -0.930 0.000 1.039 187 E CA -0.679 55.275 56.400 -0.743 0.000 0.814 187 E CB 0.645 29.889 29.700 -0.760 0.000 1.275 187 E HN 0.017 nan 8.360 nan 0.000 0.448 188 W N 1.656 122.637 121.300 -0.532 0.000 2.287 188 W HA 0.439 5.078 4.660 -0.035 0.000 0.313 188 W C -0.051 176.126 176.519 -0.571 0.000 1.267 188 W CA -0.194 56.875 57.345 -0.460 0.000 1.201 188 W CB 1.658 30.875 29.460 -0.405 0.000 1.196 188 W HN 0.190 nan 8.180 nan 0.000 0.536 189 T N 3.928 118.381 114.554 -0.167 0.000 2.767 189 T HA 0.349 4.674 4.350 -0.043 0.000 0.284 189 T C -1.105 173.400 174.700 -0.325 0.000 0.973 189 T CA -0.408 61.642 62.100 -0.083 0.000 0.996 189 T CB 0.313 69.224 68.868 0.071 0.000 0.927 189 T HN 0.054 nan 8.240 nan 0.000 0.456 190 Y N 2.163 122.505 120.300 0.069 0.000 2.377 190 Y HA 0.671 5.195 4.550 -0.043 0.000 0.339 190 Y C 0.036 175.919 175.900 -0.028 0.000 1.011 190 Y CA -1.250 56.822 58.100 -0.046 0.000 1.093 190 Y CB 1.062 39.465 38.460 -0.095 0.000 1.201 190 Y HN 0.467 nan 8.280 nan 0.000 0.455 191 I N 2.199 122.812 120.570 0.072 0.000 2.466 191 I HA 0.736 4.880 4.170 -0.043 0.000 0.289 191 I C -0.057 176.062 176.117 0.004 0.000 1.026 191 I CA -0.408 60.905 61.300 0.022 0.000 1.078 191 I CB 2.269 40.247 38.000 -0.037 0.000 1.249 191 I HN 0.783 nan 8.210 nan 0.000 0.429 192 G N 5.073 113.862 108.800 -0.018 0.000 2.740 192 G HA2 0.630 4.564 3.960 -0.043 0.000 0.296 192 G HA3 0.630 4.564 3.960 -0.043 0.000 0.296 192 G C -1.575 173.214 174.900 -0.185 0.000 1.439 192 G CA -0.443 44.607 45.100 -0.082 0.000 1.066 192 G HN 0.300 nan 8.290 nan 0.000 0.527 193 V N 2.936 122.657 119.914 -0.321 0.000 2.435 193 V HA 0.674 4.768 4.120 -0.043 0.000 0.290 193 V C -0.434 175.022 176.094 -1.062 0.000 1.030 193 V CA -0.539 61.436 62.300 -0.543 0.000 0.881 193 V CB 1.387 32.900 31.823 -0.516 0.000 0.983 193 V HN 0.989 nan 8.190 nan 0.000 0.445 194 D N 2.359 122.208 120.400 -0.918 0.000 2.958 194 D HA 0.784 5.399 4.640 -0.043 0.000 0.306 194 D C 0.087 176.185 176.300 -0.338 0.000 1.226 194 D CA 0.069 53.427 54.000 -1.071 0.000 1.032 194 D CB 1.467 41.913 40.800 -0.590 0.000 1.400 194 D HN 1.206 nan 8.370 nan 0.000 0.587 195 G N -0.804 108.018 108.800 0.037 0.000 2.498 195 G HA2 0.152 4.086 3.960 -0.043 0.000 0.651 195 G HA3 0.152 4.086 3.960 -0.043 0.000 0.651 195 G C -2.972 172.125 174.900 0.328 0.000 1.284 195 G CA -0.444 44.748 45.100 0.154 0.000 0.950 195 G HN 0.685 nan 8.290 nan 0.000 0.511 196 P HA 0.448 nan 4.420 nan 0.000 0.276 196 P C 0.698 178.095 177.300 0.162 0.000 1.252 196 P CA -0.267 62.933 63.100 0.168 0.000 0.802 196 P CB 1.079 32.837 31.700 0.096 0.000 1.035 197 E N 1.305 121.550 120.200 0.075 0.000 2.055 197 E HA -0.258 4.066 4.350 -0.043 0.000 0.209 197 E C 1.513 178.137 176.600 0.040 0.000 1.036 197 E CA 2.436 58.847 56.400 0.018 0.000 0.849 197 E CB -1.154 28.530 29.700 -0.026 0.000 0.767 197 E HN 0.728 nan 8.360 nan 0.000 0.461 198 N N -0.985 117.735 118.700 0.034 0.000 2.521 198 N HA -0.084 4.630 4.740 -0.043 0.000 0.188 198 N C 0.405 175.938 175.510 0.039 0.000 1.146 198 N CA 0.453 53.518 53.050 0.026 0.000 0.893 198 N CB 0.195 38.692 38.487 0.017 0.000 0.975 198 N HN -0.064 nan 8.380 nan 0.000 0.451 199 N N 0.082 118.824 118.700 0.069 0.000 2.528 199 N HA 0.196 4.910 4.740 -0.043 0.000 0.266 199 N C -1.057 174.516 175.510 0.106 0.000 1.528 199 N CA -0.212 52.885 53.050 0.077 0.000 0.959 199 N CB 0.679 39.206 38.487 0.066 0.000 1.430 199 N HN 0.353 nan 8.380 nan 0.000 0.511 200 A N 0.361 123.265 122.820 0.140 0.000 2.409 200 A HA 0.516 4.810 4.320 -0.043 0.000 0.246 200 A C -0.252 177.361 177.584 0.049 0.000 1.099 200 A CA 0.101 52.233 52.037 0.158 0.000 0.789 200 A CB 0.337 19.541 19.000 0.339 0.000 1.053 200 A HN 0.405 nan 8.150 nan 0.000 0.503 201 L N 0.063 121.256 121.223 -0.051 0.000 2.476 201 L HA 0.565 4.879 4.340 -0.043 0.000 0.269 201 L C -0.925 175.854 176.870 -0.151 0.000 0.965 201 L CA -0.287 54.488 54.840 -0.109 0.000 0.845 201 L CB 1.712 43.696 42.059 -0.125 0.000 1.259 201 L HN 0.740 nan 8.230 nan 0.000 0.403 202 L N 4.941 126.110 121.223 -0.089 0.000 2.349 202 L HA 0.516 4.831 4.340 -0.043 0.000 0.275 202 L C -0.745 176.088 176.870 -0.061 0.000 1.115 202 L CA -0.011 54.786 54.840 -0.072 0.000 0.820 202 L CB 0.427 42.493 42.059 0.012 0.000 1.135 202 L HN 0.647 nan 8.230 nan 0.000 0.445 203 K N 6.314 126.685 120.400 -0.049 0.000 2.371 203 K HA 0.581 4.875 4.320 -0.043 0.000 0.251 203 K C -1.375 175.261 176.600 0.061 0.000 0.934 203 K CA -0.632 55.660 56.287 0.008 0.000 0.798 203 K CB 2.483 34.988 32.500 0.008 0.000 1.204 203 K HN 0.490 nan 8.250 nan 0.000 0.427 204 I N 2.082 122.713 120.570 0.100 0.000 2.509 204 I HA 0.355 4.499 4.170 -0.043 0.000 0.293 204 I C -0.609 175.608 176.117 0.167 0.000 1.020 204 I CA -0.838 60.528 61.300 0.110 0.000 1.088 204 I CB 1.987 40.022 38.000 0.059 0.000 1.267 204 I HN 0.450 nan 8.210 nan 0.000 0.430 205 K N 5.411 125.915 120.400 0.173 0.000 2.397 205 K HA 0.388 4.682 4.320 -0.043 0.000 0.253 205 K C -1.946 174.812 176.600 0.263 0.000 0.932 205 K CA -0.599 55.759 56.287 0.119 0.000 0.795 205 K CB 1.867 34.343 32.500 -0.039 0.000 1.159 205 K HN 0.481 nan 8.250 nan 0.000 0.424 206 Y N 4.372 124.705 120.300 0.055 0.000 2.388 206 Y HA 0.339 4.865 4.550 -0.039 0.000 0.328 206 Y C 0.655 176.621 175.900 0.109 0.000 0.963 206 Y CA 0.716 58.858 58.100 0.069 0.000 1.240 206 Y CB 1.075 39.554 38.460 0.031 0.000 1.118 206 Y HN 1.015 nan 8.280 nan 0.000 0.484 207 G N 4.706 113.472 108.800 -0.057 0.000 2.677 207 G HA2 -0.358 3.576 3.960 -0.043 0.000 0.321 207 G HA3 -0.358 3.576 3.960 -0.043 0.000 0.321 207 G C 0.929 175.908 174.900 0.132 0.000 1.181 207 G CA 0.903 46.046 45.100 0.071 0.000 0.965 207 G HN 0.504 nan 8.290 nan 0.000 0.548 208 E N 1.457 121.678 120.200 0.035 0.000 2.431 208 E HA 0.474 4.798 4.350 -0.043 0.000 0.200 208 E C 1.418 177.945 176.600 -0.122 0.000 0.995 208 E CA 0.763 57.144 56.400 -0.032 0.000 0.915 208 E CB 0.377 30.079 29.700 0.003 0.000 0.930 208 E HN 0.908 nan 8.360 nan 0.000 0.496 209 A N 1.047 123.836 122.820 -0.052 0.000 2.328 209 A HA 0.383 4.677 4.320 -0.043 0.000 0.284 209 A C -0.837 176.672 177.584 -0.126 0.000 1.160 209 A CA -0.368 51.650 52.037 -0.031 0.000 0.818 209 A CB -0.119 18.932 19.000 0.086 0.000 1.087 209 A HN -0.020 nan 8.150 nan 0.000 0.504 210 Y N 1.651 122.019 120.300 0.112 0.000 2.402 210 Y HA 0.272 4.796 4.550 -0.043 0.000 0.333 210 Y C 1.729 177.680 175.900 0.085 0.000 1.076 210 Y CA 0.885 59.042 58.100 0.096 0.000 1.299 210 Y CB 0.941 39.439 38.460 0.065 0.000 1.197 210 Y HN 0.792 nan 8.280 nan 0.000 0.517 211 T N -2.793 111.874 114.554 0.188 0.000 2.980 211 T HA 0.249 4.573 4.350 -0.043 0.000 0.252 211 T C -0.118 174.630 174.700 0.080 0.000 0.962 211 T CA 0.087 62.256 62.100 0.115 0.000 0.932 211 T CB 0.567 69.482 68.868 0.077 0.000 1.188 211 T HN 0.473 nan 8.240 nan 0.000 0.500 212 D N 0.598 121.048 120.400 0.084 0.000 2.653 212 D HA 0.508 5.122 4.640 -0.043 0.000 0.258 212 D C -1.390 174.939 176.300 0.048 0.000 1.252 212 D CA -0.046 53.988 54.000 0.056 0.000 0.777 212 D CB 2.221 43.041 40.800 0.034 0.000 1.339 212 D HN 0.357 nan 8.370 nan 0.000 0.422 213 T N -1.785 112.785 114.554 0.026 0.000 2.883 213 T HA 0.685 5.009 4.350 -0.043 0.000 0.296 213 T C -1.429 173.284 174.700 0.022 0.000 1.117 213 T CA -0.654 61.430 62.100 -0.026 0.000 1.006 213 T CB 1.647 70.421 68.868 -0.155 0.000 1.191 213 T HN 0.316 nan 8.240 nan 0.000 0.508 214 Y N 0.603 120.804 120.300 -0.166 0.000 2.477 214 Y HA 0.524 5.048 4.550 -0.043 0.000 0.347 214 Y C -0.340 175.456 175.900 -0.173 0.000 0.981 214 Y CA -0.872 57.171 58.100 -0.094 0.000 1.033 214 Y CB 1.722 40.176 38.460 -0.009 0.000 1.245 214 Y HN 0.801 nan 8.280 nan 0.000 0.455 215 H N 2.197 121.079 119.070 -0.314 0.000 2.479 215 H HA 0.207 4.738 4.556 -0.042 0.000 0.335 215 H C -0.234 175.055 175.328 -0.065 0.000 1.142 215 H CA -0.498 55.459 56.048 -0.152 0.000 1.234 215 H CB 2.106 31.768 29.762 -0.167 0.000 1.503 215 H HN 0.619 nan 8.280 nan 0.000 0.510 216 S N 1.781 117.552 115.700 0.118 0.000 2.593 216 S HA -0.109 4.336 4.470 -0.043 0.000 0.300 216 S C 0.575 175.215 174.600 0.067 0.000 1.267 216 S CA 0.172 58.398 58.200 0.043 0.000 1.065 216 S CB -0.171 63.045 63.200 0.026 0.000 0.807 216 S HN 0.651 nan 8.310 nan 0.000 0.499 217 Y N 2.361 122.713 120.300 0.086 0.000 2.471 217 Y HA 0.683 5.207 4.550 -0.043 0.000 0.249 217 Y C 1.076 177.013 175.900 0.062 0.000 1.116 217 Y CA 0.010 58.153 58.100 0.070 0.000 1.240 217 Y CB -0.197 38.335 38.460 0.120 0.000 1.251 217 Y HN 0.585 nan 8.280 nan 0.000 0.527 218 A N 0.308 123.007 122.820 -0.202 0.000 2.551 218 A HA 0.275 4.570 4.320 -0.043 0.000 0.252 218 A C 0.366 177.907 177.584 -0.072 0.000 1.199 218 A CA -0.020 51.970 52.037 -0.077 0.000 0.972 218 A CB -0.626 18.309 19.000 -0.108 0.000 1.153 218 A HN 0.426 nan 8.150 nan 0.000 0.559 219 N N 0.309 118.963 118.700 -0.077 0.000 2.735 219 N HA -0.177 4.537 4.740 -0.043 0.000 0.248 219 N C -0.564 174.928 175.510 -0.030 0.000 1.083 219 N CA 1.068 54.099 53.050 -0.031 0.000 0.703 219 N CB -1.055 37.429 38.487 -0.006 0.000 1.005 219 N HN 0.444 nan 8.380 nan 0.000 0.550 220 N N 0.770 119.438 118.700 -0.054 0.000 2.701 220 N HA 0.290 5.004 4.740 -0.043 0.000 0.258 220 N C -0.802 174.687 175.510 -0.036 0.000 1.262 220 N CA -0.490 52.537 53.050 -0.039 0.000 0.780 220 N CB 0.269 38.731 38.487 -0.042 0.000 1.380 220 N HN 0.271 nan 8.380 nan 0.000 0.548 221 I N 1.168 121.741 120.570 0.005 0.000 7.474 221 I HA -0.335 3.809 4.170 -0.043 0.000 0.126 221 I C 0.071 176.250 176.117 0.103 0.000 1.805 221 I CA 0.032 61.363 61.300 0.053 0.000 2.128 221 I CB -0.832 37.139 38.000 -0.048 0.000 3.592 221 I HN 0.391 nan 8.210 nan 0.000 0.196 222 L N 4.632 125.928 121.223 0.123 0.000 2.543 222 L HA 0.327 4.641 4.340 -0.043 0.000 0.285 222 L C 0.584 177.579 176.870 0.207 0.000 1.236 222 L CA 1.153 56.044 54.840 0.084 0.000 0.871 222 L CB 0.372 42.469 42.059 0.063 0.000 1.121 222 L HN 0.471 nan 8.230 nan 0.000 0.501 223 R N 1.863 122.441 120.500 0.130 0.000 2.680 223 R HA 0.601 4.915 4.340 -0.043 0.000 0.269 223 R C -1.077 175.264 176.300 0.067 0.000 1.026 223 R CA -0.329 55.867 56.100 0.160 0.000 0.889 223 R CB 1.941 32.317 30.300 0.127 0.000 1.241 223 R HN 0.801 nan 8.270 nan 0.000 0.463 224 T N -0.725 113.862 114.554 0.055 0.000 2.669 224 T HA 0.197 4.521 4.350 -0.043 0.000 0.283 224 T C 0.302 174.980 174.700 -0.036 0.000 1.019 224 T CA -0.381 61.704 62.100 -0.026 0.000 1.039 224 T CB 1.684 70.514 68.868 -0.063 0.000 1.374 224 T HN 0.591 nan 8.240 nan 0.000 0.523 225 Q N 0.076 119.813 119.800 -0.105 0.000 2.170 225 Q HA -0.034 4.281 4.340 -0.043 0.000 0.203 225 Q C -0.107 175.819 176.000 -0.122 0.000 0.976 225 Q CA 1.232 56.959 55.803 -0.126 0.000 0.858 225 Q CB 0.061 28.691 28.738 -0.180 0.000 0.907 225 Q HN 0.599 nan 8.270 nan 0.000 0.433 226 E N -0.174 119.932 120.200 -0.156 0.000 2.586 226 E HA -0.177 4.147 4.350 -0.043 0.000 0.259 226 E C -0.563 175.764 176.600 -0.456 0.000 1.107 226 E CA 1.180 57.501 56.400 -0.133 0.000 0.754 226 E CB -2.217 27.584 29.700 0.167 0.000 1.335 226 E HN 0.464 nan 8.360 nan 0.000 0.411 227 S N -2.699 112.486 115.700 -0.858 0.000 2.661 227 S HA 0.738 5.182 4.470 -0.043 0.000 0.268 227 S C -0.333 173.709 174.600 -0.931 0.000 1.162 227 S CA -0.636 56.920 58.200 -1.073 0.000 0.817 227 S CB 1.649 64.688 63.200 -0.269 0.000 1.141 227 S HN 0.682 nan 8.310 nan 0.000 0.477 228 A N 0.796 123.360 122.820 -0.427 0.000 2.548 228 A HA 0.455 4.749 4.320 -0.043 0.000 0.247 228 A C 1.040 178.584 177.584 -0.066 0.000 1.067 228 A CA -0.061 51.927 52.037 -0.082 0.000 0.757 228 A CB -1.655 17.469 19.000 0.206 0.000 0.996 228 A HN 1.577 nan 8.150 nan 0.000 0.504 229 c N 2.165 120.732 118.600 -0.055 0.000 2.711 229 c HA 0.513 5.057 4.570 -0.043 0.000 0.306 229 c C 0.359 174.483 174.090 0.056 0.000 1.479 229 c CA -1.259 55.064 56.329 -0.010 0.000 2.271 229 c CB -0.176 42.321 42.510 -0.022 0.000 2.155 229 c HN 0.802 nan 8.230 nan 0.000 0.674 230 N N -0.540 118.202 118.700 0.069 0.000 2.454 230 N HA 0.393 5.107 4.740 -0.043 0.000 0.291 230 N C -1.675 173.994 175.510 0.265 0.000 1.079 230 N CA -0.148 52.982 53.050 0.133 0.000 0.893 230 N CB 1.768 40.154 38.487 -0.167 0.000 1.512 230 N HN 0.743 nan 8.380 nan 0.000 0.497 231 c N 2.491 121.281 118.600 0.315 0.000 2.382 231 c HA 0.665 5.209 4.570 -0.043 0.000 0.327 231 c C 0.485 174.667 174.090 0.155 0.000 1.250 231 c CA -0.787 55.653 56.329 0.184 0.000 1.707 231 c CB 0.240 42.761 42.510 0.018 0.000 2.272 231 c HN 0.679 nan 8.230 nan 0.000 0.506 232 I N 1.937 122.529 120.570 0.038 0.000 2.534 232 I HA 0.569 4.713 4.170 -0.043 0.000 0.288 232 I C 0.781 176.624 176.117 -0.457 0.000 1.077 232 I CA 0.427 61.563 61.300 -0.272 0.000 1.051 232 I CB 1.424 39.350 38.000 -0.123 0.000 1.234 232 I HN 0.948 nan 8.210 nan 0.000 0.425 233 G N 4.636 112.893 108.800 -0.904 0.000 2.258 233 G HA2 -0.171 3.764 3.960 -0.043 0.000 0.274 233 G HA3 -0.171 3.764 3.960 -0.043 0.000 0.274 233 G C 1.032 175.317 174.900 -1.025 0.000 1.021 233 G CA 0.545 45.180 45.100 -0.775 0.000 0.798 233 G HN 2.042 nan 8.290 nan 0.000 0.507 234 G N -1.641 106.523 108.800 -1.059 0.000 2.175 234 G HA2 -0.279 3.655 3.960 -0.043 0.000 0.244 234 G HA3 -0.279 3.655 3.960 -0.043 0.000 0.244 234 G C 0.095 174.480 174.900 -0.859 0.000 0.982 234 G CA 0.366 44.532 45.100 -1.556 0.000 0.641 234 G HN 1.023 nan 8.290 nan 0.000 0.527 235 N N 0.501 118.858 118.700 -0.572 0.000 2.422 235 N HA 0.499 5.213 4.740 -0.043 0.000 0.266 235 N C -0.228 175.054 175.510 -0.380 0.000 1.007 235 N CA 0.157 52.931 53.050 -0.460 0.000 0.941 235 N CB 1.330 39.595 38.487 -0.370 0.000 1.115 235 N HN 0.251 nan 8.380 nan 0.000 0.492 236 c N 2.656 121.002 118.600 -0.423 0.000 2.355 236 c HA 0.485 5.029 4.570 -0.043 0.000 0.332 236 c C -0.284 173.569 174.090 -0.396 0.000 1.255 236 c CA -0.803 55.375 56.329 -0.252 0.000 1.792 236 c CB -0.791 41.630 42.510 -0.150 0.000 2.300 236 c HN 0.570 nan 8.230 nan 0.000 0.515 237 Y N 2.348 122.620 120.300 -0.046 0.000 2.335 237 Y HA 0.668 5.192 4.550 -0.043 0.000 0.338 237 Y C -0.102 175.814 175.900 0.026 0.000 0.977 237 Y CA -0.708 57.380 58.100 -0.020 0.000 1.114 237 Y CB 1.197 39.622 38.460 -0.059 0.000 1.182 237 Y HN 0.528 nan 8.280 nan 0.000 0.463 238 L N 5.149 126.470 121.223 0.163 0.000 2.381 238 L HA 0.532 4.846 4.340 -0.043 0.000 0.274 238 L C -0.894 175.905 176.870 -0.118 0.000 0.988 238 L CA -0.825 54.028 54.840 0.022 0.000 0.824 238 L CB 1.557 43.565 42.059 -0.085 0.000 1.263 238 L HN 0.697 nan 8.230 nan 0.000 0.410 239 M N 6.583 125.988 119.600 -0.326 0.000 2.211 239 M HA 0.480 4.934 4.480 -0.043 0.000 0.356 239 M C -0.920 175.132 176.300 -0.413 0.000 1.216 239 M CA -0.308 54.508 55.300 -0.806 0.000 1.134 239 M CB 0.741 32.866 32.600 -0.792 0.000 1.564 239 M HN 0.734 nan 8.290 nan 0.000 0.463 240 I N 0.633 120.978 120.570 -0.375 0.000 3.042 240 I HA 0.774 4.919 4.170 -0.043 0.000 0.310 240 I C -0.888 175.206 176.117 -0.039 0.000 1.117 240 I CA -0.588 60.627 61.300 -0.142 0.000 1.003 240 I CB 2.590 40.554 38.000 -0.061 0.000 1.228 240 I HN 0.600 nan 8.210 nan 0.000 0.443 241 T N 0.816 115.394 114.554 0.040 0.000 2.816 241 T HA 0.497 4.822 4.350 -0.043 0.000 0.299 241 T C -2.108 172.585 174.700 -0.012 0.000 1.230 241 T CA -0.234 61.914 62.100 0.080 0.000 1.007 241 T CB 1.839 70.724 68.868 0.029 0.000 1.289 241 T HN 0.896 nan 8.240 nan 0.000 0.508 242 D N -0.702 119.636 120.400 -0.104 0.000 2.836 242 D HA 0.601 5.215 4.640 -0.043 0.000 0.215 242 D C -0.320 175.871 176.300 -0.182 0.000 1.255 242 D CA 0.927 54.760 54.000 -0.278 0.000 0.822 242 D CB 1.706 42.003 40.800 -0.838 0.000 1.656 242 D HN 1.075 nan 8.370 nan 0.000 0.511 243 G N 0.691 109.410 108.800 -0.135 0.000 2.346 243 G HA2 0.301 4.235 3.960 -0.043 0.000 0.294 243 G HA3 0.301 4.235 3.960 -0.043 0.000 0.294 243 G C -1.221 173.633 174.900 -0.076 0.000 1.294 243 G CA -0.157 44.886 45.100 -0.095 0.000 0.962 243 G HN 0.550 nan 8.290 nan 0.000 0.508 244 S N -0.142 115.522 115.700 -0.060 0.000 2.513 244 S HA 0.561 5.005 4.470 -0.043 0.000 0.276 244 S C 1.675 176.274 174.600 -0.002 0.000 1.254 244 S CA 0.852 59.036 58.200 -0.027 0.000 1.053 244 S CB 1.018 64.214 63.200 -0.007 0.000 0.958 244 S HN 2.079 nan 8.310 nan 0.000 0.491 245 A N 4.304 127.141 122.820 0.027 0.000 2.076 245 A HA -0.015 4.279 4.320 -0.043 0.000 0.220 245 A C 2.146 179.792 177.584 0.103 0.000 1.160 245 A CA 1.889 53.980 52.037 0.090 0.000 0.653 245 A CB -0.542 18.482 19.000 0.041 0.000 0.801 245 A HN 0.743 nan 8.150 nan 0.000 0.455 246 S N -2.110 113.611 115.700 0.034 0.000 2.511 246 S HA 0.376 4.820 4.470 -0.043 0.000 0.214 246 S C 1.118 175.678 174.600 -0.066 0.000 0.997 246 S CA 0.385 58.564 58.200 -0.035 0.000 0.908 246 S CB 0.400 63.579 63.200 -0.035 0.000 0.803 246 S HN 0.798 nan 8.310 nan 0.000 0.504 247 G N 1.013 109.823 108.800 0.018 0.000 3.340 247 G HA2 0.474 4.408 3.960 -0.043 0.000 0.176 247 G HA3 0.474 4.408 3.960 -0.043 0.000 0.176 247 G C -0.755 174.240 174.900 0.159 0.000 1.103 247 G CA -0.521 44.619 45.100 0.066 0.000 0.779 247 G HN 0.136 nan 8.290 nan 0.000 0.673 248 I N 1.672 122.321 120.570 0.131 0.000 2.496 248 I HA 0.409 4.553 4.170 -0.043 0.000 0.285 248 I C -0.264 175.782 176.117 -0.118 0.000 1.080 248 I CA 0.023 61.373 61.300 0.084 0.000 1.404 248 I CB 0.690 38.744 38.000 0.090 0.000 1.403 248 I HN 0.061 nan 8.210 nan 0.000 0.539 249 S N 5.292 120.817 115.700 -0.292 0.000 2.496 249 S HA 0.177 4.621 4.470 -0.043 0.000 0.221 249 S C -0.173 174.361 174.600 -0.110 0.000 1.260 249 S CA -0.702 57.322 58.200 -0.293 0.000 1.181 249 S CB 0.727 63.579 63.200 -0.579 0.000 1.136 249 S HN 0.597 nan 8.310 nan 0.000 0.467 250 E N 2.495 122.724 120.200 0.049 0.000 2.105 250 E HA 0.270 4.594 4.350 -0.043 0.000 0.285 250 E C 0.483 177.200 176.600 0.196 0.000 1.055 250 E CA -0.601 55.873 56.400 0.123 0.000 0.843 250 E CB 0.325 30.109 29.700 0.140 0.000 1.067 250 E HN 0.781 nan 8.360 nan 0.000 0.398 251 C N 4.055 123.437 119.300 0.137 0.000 2.656 251 C HA 0.530 4.964 4.460 -0.043 0.000 0.391 251 C C 0.217 175.259 174.990 0.086 0.000 1.300 251 C CA -0.646 58.435 59.018 0.105 0.000 2.302 251 C CB 0.070 27.812 27.740 0.003 0.000 2.655 251 C HN 0.821 nan 8.230 nan 0.000 0.656 252 R N 1.010 121.502 120.500 -0.013 0.000 2.950 252 R HA 0.757 5.071 4.340 -0.043 0.000 0.253 252 R C -1.620 174.531 176.300 -0.250 0.000 1.168 252 R CA -0.543 55.521 56.100 -0.060 0.000 1.014 252 R CB 1.157 31.360 30.300 -0.161 0.000 1.228 252 R HN 0.684 nan 8.270 nan 0.000 0.487 253 F N 0.741 120.593 119.950 -0.164 0.000 2.540 253 F HA 0.452 4.953 4.527 -0.043 0.000 0.317 253 F C -0.407 175.255 175.800 -0.231 0.000 1.104 253 F CA -0.805 57.109 58.000 -0.142 0.000 0.913 253 F CB 1.705 40.668 39.000 -0.063 0.000 1.170 253 F HN 0.021 nan 8.300 nan 0.000 0.450 254 L N 3.284 124.451 121.223 -0.094 0.000 2.309 254 L HA 0.501 4.815 4.340 -0.043 0.000 0.282 254 L C -0.330 176.460 176.870 -0.134 0.000 1.036 254 L CA -0.892 53.832 54.840 -0.193 0.000 0.806 254 L CB 1.788 43.664 42.059 -0.305 0.000 1.220 254 L HN 0.524 nan 8.230 nan 0.000 0.429 255 K N 4.058 124.333 120.400 -0.208 0.000 2.240 255 K HA 0.627 4.921 4.320 -0.043 0.000 0.271 255 K C -1.228 175.166 176.600 -0.342 0.000 1.018 255 K CA -0.398 55.649 56.287 -0.400 0.000 0.874 255 K CB 0.949 33.234 32.500 -0.357 0.000 1.098 255 K HN 0.512 nan 8.250 nan 0.000 0.458 256 I N 3.909 124.249 120.570 -0.383 0.000 2.465 256 I HA 0.417 4.561 4.170 -0.043 0.000 0.291 256 I C -0.506 175.417 176.117 -0.323 0.000 1.014 256 I CA -0.903 60.227 61.300 -0.282 0.000 1.093 256 I CB 2.098 39.970 38.000 -0.212 0.000 1.267 256 I HN 0.529 nan 8.210 nan 0.000 0.431 257 R N 5.045 125.363 120.500 -0.302 0.000 2.502 257 R HA 0.336 4.650 4.340 -0.043 0.000 0.300 257 R C -0.635 175.432 176.300 -0.389 0.000 0.984 257 R CA -0.380 55.511 56.100 -0.348 0.000 0.882 257 R CB 1.070 31.186 30.300 -0.307 0.000 1.180 257 R HN 0.687 nan 8.270 nan 0.000 0.444 258 E N 2.781 122.650 120.200 -0.552 0.000 2.238 258 E HA -0.273 4.051 4.350 -0.043 0.000 0.219 258 E C 0.524 176.541 176.600 -0.972 0.000 1.275 258 E CA 0.922 56.690 56.400 -1.054 0.000 0.714 258 E CB -1.072 28.327 29.700 -0.501 0.000 1.154 258 E HN 1.145 nan 8.360 nan 0.000 0.363 259 G N -0.217 108.153 108.800 -0.716 0.000 2.179 259 G HA2 -0.377 3.558 3.960 -0.043 0.000 0.260 259 G HA3 -0.377 3.558 3.960 -0.043 0.000 0.260 259 G C 0.218 175.029 174.900 -0.148 0.000 0.977 259 G CA 0.603 45.538 45.100 -0.275 0.000 0.641 259 G HN 0.328 nan 8.290 nan 0.000 0.533 260 R N -0.646 119.743 120.500 -0.185 0.000 2.740 260 R HA 0.674 4.988 4.340 -0.043 0.000 0.282 260 R C -0.108 176.122 176.300 -0.118 0.000 0.969 260 R CA -0.980 55.054 56.100 -0.110 0.000 0.918 260 R CB 1.542 31.787 30.300 -0.092 0.000 1.175 260 R HN 0.195 nan 8.270 nan 0.000 0.464 261 I N 4.267 124.796 120.570 -0.070 0.000 2.371 261 I HA 0.123 4.268 4.170 -0.043 0.000 0.290 261 I C 1.368 177.443 176.117 -0.070 0.000 1.028 261 I CA 0.163 61.416 61.300 -0.078 0.000 1.345 261 I CB 0.972 38.961 38.000 -0.019 0.000 1.407 261 I HN 0.696 nan 8.210 nan 0.000 0.501 262 I N 2.437 122.942 120.570 -0.108 0.000 4.227 262 I HA 0.421 4.566 4.170 -0.043 0.000 0.334 262 I C 0.292 176.363 176.117 -0.075 0.000 1.341 262 I CA -0.118 61.129 61.300 -0.087 0.000 1.123 262 I CB 0.317 38.251 38.000 -0.110 0.000 1.097 262 I HN 0.408 nan 8.210 nan 0.000 0.399 263 K N 1.757 122.098 120.400 -0.097 0.000 2.557 263 K HA 0.425 4.719 4.320 -0.043 0.000 0.261 263 K C -1.408 175.108 176.600 -0.140 0.000 0.932 263 K CA -0.436 55.798 56.287 -0.088 0.000 0.829 263 K CB 2.403 34.860 32.500 -0.072 0.000 1.358 263 K HN 0.103 nan 8.250 nan 0.000 0.430 264 E N 3.359 123.446 120.200 -0.188 0.000 2.216 264 E HA 0.383 4.707 4.350 -0.043 0.000 0.279 264 E C -0.665 175.594 176.600 -0.567 0.000 0.997 264 E CA -0.560 55.602 56.400 -0.397 0.000 0.817 264 E CB 1.709 31.126 29.700 -0.471 0.000 1.096 264 E HN 0.344 nan 8.360 nan 0.000 0.393 265 I N 3.516 123.774 120.570 -0.520 0.000 2.389 265 I HA 0.280 4.424 4.170 -0.043 0.000 0.288 265 I C -0.998 174.886 176.117 -0.388 0.000 0.999 265 I CA -0.764 60.322 61.300 -0.356 0.000 1.129 265 I CB 0.751 38.708 38.000 -0.071 0.000 1.288 265 I HN 0.394 nan 8.210 nan 0.000 0.444 266 F N 6.576 126.558 119.950 0.053 0.000 2.332 266 F HA 0.475 4.976 4.527 -0.042 0.000 0.368 266 F C -2.056 173.782 175.800 0.063 0.000 1.110 266 F CA -2.514 55.513 58.000 0.044 0.000 1.087 266 F CB 0.229 39.234 39.000 0.008 0.000 1.235 266 F HN 0.218 nan 8.300 nan 0.000 0.470 267 P HA 0.231 nan 4.420 nan 0.000 0.272 267 P C -0.149 177.237 177.300 0.144 0.000 1.230 267 P CA -0.324 62.886 63.100 0.182 0.000 0.788 267 P CB 0.725 32.559 31.700 0.223 0.000 0.949 268 T N -2.284 112.331 114.554 0.102 0.000 2.942 268 T HA 0.731 5.056 4.350 -0.043 0.000 0.289 268 T C 0.402 175.115 174.700 0.023 0.000 1.044 268 T CA -0.009 62.127 62.100 0.059 0.000 1.023 268 T CB 1.571 70.468 68.868 0.047 0.000 1.123 268 T HN 0.772 nan 8.240 nan 0.000 0.512 269 G N 1.164 109.954 108.800 -0.016 0.000 2.503 269 G HA2 -0.162 3.772 3.960 -0.043 0.000 0.235 269 G HA3 -0.162 3.772 3.960 -0.043 0.000 0.235 269 G C -0.265 174.599 174.900 -0.060 0.000 1.179 269 G CA -0.362 44.695 45.100 -0.072 0.000 0.944 269 G HN 0.877 nan 8.290 nan 0.000 0.580 270 R N 1.655 122.101 120.500 -0.090 0.000 2.878 270 R HA 0.312 4.626 4.340 -0.043 0.000 0.239 270 R C 1.484 177.793 176.300 0.014 0.000 1.515 270 R CA 0.857 56.924 56.100 -0.056 0.000 1.210 270 R CB -0.397 29.850 30.300 -0.088 0.000 1.209 270 R HN 1.251 nan 8.270 nan 0.000 0.610 271 V N 0.721 120.653 119.914 0.030 0.000 3.528 271 V HA 0.129 4.223 4.120 -0.043 0.000 0.294 271 V C 2.001 178.149 176.094 0.090 0.000 1.404 271 V CA -0.083 62.261 62.300 0.075 0.000 1.065 271 V CB 0.002 31.871 31.823 0.076 0.000 0.904 271 V HN 0.435 nan 8.190 nan 0.000 0.435 272 K N 1.027 121.469 120.400 0.071 0.000 2.066 272 K HA -0.283 4.011 4.320 -0.043 0.000 0.221 272 K C 0.658 177.401 176.600 0.239 0.000 1.056 272 K CA 2.544 58.892 56.287 0.101 0.000 0.950 272 K CB -0.231 32.274 32.500 0.009 0.000 0.726 272 K HN 0.810 nan 8.250 nan 0.000 0.456 273 H N -1.323 117.849 119.070 0.170 0.000 3.224 273 H HA 0.220 4.750 4.556 -0.043 0.000 0.331 273 H C -1.821 173.577 175.328 0.116 0.000 1.002 273 H CA -0.668 55.483 56.048 0.170 0.000 1.473 273 H CB 1.686 31.592 29.762 0.240 0.000 1.830 273 H HN -0.007 nan 8.280 nan 0.000 0.485 274 T N 5.399 120.143 114.554 0.315 0.000 2.937 274 T HA 0.285 4.609 4.350 -0.043 0.000 0.297 274 T C -0.994 173.816 174.700 0.183 0.000 0.991 274 T CA -0.951 61.288 62.100 0.231 0.000 0.990 274 T CB 1.511 70.470 68.868 0.152 0.000 0.991 274 T HN 0.620 nan 8.240 nan 0.000 0.440 275 E N 1.393 121.690 120.200 0.161 0.000 2.416 275 E HA 0.478 4.802 4.350 -0.043 0.000 0.273 275 E C -0.927 175.691 176.600 0.029 0.000 0.935 275 E CA -1.271 55.182 56.400 0.088 0.000 0.784 275 E CB 1.648 31.420 29.700 0.120 0.000 1.301 275 E HN 0.635 nan 8.360 nan 0.000 0.454 276 E N -0.114 120.086 120.200 -0.001 0.000 2.210 276 E HA -0.196 4.128 4.350 -0.043 0.000 0.201 276 E C -0.757 175.825 176.600 -0.031 0.000 1.339 276 E CA 0.110 56.488 56.400 -0.036 0.000 0.699 276 E CB -1.632 28.015 29.700 -0.088 0.000 1.126 276 E HN 0.403 nan 8.360 nan 0.000 0.355 277 c N 1.078 119.664 118.600 -0.023 0.000 2.648 277 c HA 0.107 4.651 4.570 -0.043 0.000 0.419 277 c C 1.273 175.386 174.090 0.039 0.000 1.352 277 c CA -0.125 56.217 56.329 0.022 0.000 1.816 277 c CB 0.015 42.556 42.510 0.051 0.000 2.598 277 c HN 0.325 nan 8.230 nan 0.000 0.598 278 T N 3.559 118.171 114.554 0.098 0.000 2.762 278 T HA 0.348 4.672 4.350 -0.043 0.000 0.303 278 T C -0.102 174.717 174.700 0.198 0.000 0.977 278 T CA -0.218 61.975 62.100 0.155 0.000 0.961 278 T CB 0.040 69.044 68.868 0.228 0.000 0.944 278 T HN 0.787 nan 8.240 nan 0.000 0.481 279 c N 2.890 121.560 118.600 0.116 0.000 2.493 279 c HA 1.019 5.563 4.570 -0.043 0.000 0.326 279 c C 1.010 175.099 174.090 -0.002 0.000 1.200 279 c CA -0.542 55.831 56.329 0.073 0.000 1.739 279 c CB 1.066 43.605 42.510 0.050 0.000 2.300 279 c HN 1.099 nan 8.230 nan 0.000 0.500 280 G N 0.265 109.048 108.800 -0.030 0.000 2.645 280 G HA2 0.660 4.594 3.960 -0.043 0.000 0.292 280 G HA3 0.660 4.594 3.960 -0.043 0.000 0.292 280 G C -1.678 173.091 174.900 -0.219 0.000 1.415 280 G CA -0.506 44.568 45.100 -0.044 0.000 0.785 280 G HN 0.442 nan 8.290 nan 0.000 0.483 281 F N 1.053 120.939 119.950 -0.108 0.000 2.420 281 F HA 0.497 4.998 4.527 -0.044 0.000 0.352 281 F C 1.412 176.797 175.800 -0.691 0.000 1.108 281 F CA 0.189 58.023 58.000 -0.277 0.000 1.162 281 F CB 2.059 40.979 39.000 -0.133 0.000 1.118 281 F HN 0.548 nan 8.300 nan 0.000 0.510 282 A N 2.334 124.818 122.820 -0.560 0.000 2.132 282 A HA 0.334 4.629 4.320 -0.043 0.000 0.213 282 A C 0.624 178.127 177.584 -0.136 0.000 1.154 282 A CA 0.985 52.714 52.037 -0.514 0.000 0.753 282 A CB -0.287 18.552 19.000 -0.269 0.000 0.826 282 A HN 0.758 nan 8.150 nan 0.000 0.469 283 S N -2.923 112.766 115.700 -0.019 0.000 2.655 283 S HA 0.137 4.582 4.470 -0.043 0.000 0.263 283 S C -0.154 174.477 174.600 0.052 0.000 1.091 283 S CA -0.264 57.944 58.200 0.013 0.000 0.865 283 S CB -0.193 63.006 63.200 -0.001 0.000 1.146 283 S HN -0.009 nan 8.310 nan 0.000 0.482 284 N N 0.624 119.325 118.700 0.001 0.000 2.519 284 N HA 0.011 4.725 4.740 -0.043 0.000 0.186 284 N C 1.130 176.672 175.510 0.052 0.000 1.062 284 N CA 1.196 54.245 53.050 -0.000 0.000 0.910 284 N CB -0.290 38.194 38.487 -0.006 0.000 0.958 284 N HN 0.637 nan 8.380 nan 0.000 0.445 285 K N -0.784 119.641 120.400 0.041 0.000 2.313 285 K HA 0.105 4.400 4.320 -0.043 0.000 0.197 285 K C -0.321 176.273 176.600 -0.009 0.000 1.061 285 K CA 0.606 56.902 56.287 0.015 0.000 0.980 285 K CB 0.576 33.075 32.500 -0.001 0.000 0.888 285 K HN -0.097 nan 8.250 nan 0.000 0.502 286 T N 0.901 115.456 114.554 0.001 0.000 2.861 286 T HA 0.454 4.778 4.350 -0.043 0.000 0.287 286 T C -0.617 174.010 174.700 -0.123 0.000 1.003 286 T CA -0.603 61.453 62.100 -0.075 0.000 0.977 286 T CB 1.927 70.754 68.868 -0.069 0.000 0.996 286 T HN 0.005 nan 8.240 nan 0.000 0.448 287 I N 2.650 123.060 120.570 -0.267 0.000 2.412 287 I HA 0.413 4.557 4.170 -0.043 0.000 0.296 287 I C 0.216 176.201 176.117 -0.219 0.000 0.987 287 I CA -0.640 60.434 61.300 -0.377 0.000 1.180 287 I CB 1.544 39.200 38.000 -0.574 0.000 1.340 287 I HN 0.566 nan 8.210 nan 0.000 0.455 288 E N 4.693 124.852 120.200 -0.067 0.000 2.277 288 E HA 0.612 4.936 4.350 -0.043 0.000 0.266 288 E C -1.573 175.061 176.600 0.055 0.000 0.901 288 E CA -0.726 55.677 56.400 0.004 0.000 0.782 288 E CB 2.457 32.307 29.700 0.250 0.000 1.228 288 E HN 0.472 nan 8.360 nan 0.000 0.424 289 c N 1.636 120.112 118.600 -0.207 0.000 2.609 289 c HA 0.737 5.281 4.570 -0.043 0.000 0.313 289 c C -0.279 173.589 174.090 -0.371 0.000 1.175 289 c CA -0.738 55.551 56.329 -0.067 0.000 1.434 289 c CB 0.943 43.495 42.510 0.069 0.000 2.005 289 c HN 0.799 nan 8.230 nan 0.000 0.471 290 A N 1.951 124.678 122.820 -0.156 0.000 2.271 290 A HA 0.774 5.068 4.320 -0.043 0.000 0.317 290 A C -0.084 177.505 177.584 0.008 0.000 1.245 290 A CA -0.179 51.754 52.037 -0.175 0.000 0.857 290 A CB 0.117 19.011 19.000 -0.177 0.000 1.175 290 A HN 1.001 nan 8.150 nan 0.000 0.512 291 c N 0.852 119.469 118.600 0.028 0.000 2.924 291 c HA 0.863 5.407 4.570 -0.043 0.000 0.399 291 c C 0.371 174.480 174.090 0.033 0.000 1.795 291 c CA -0.790 55.565 56.329 0.042 0.000 1.685 291 c CB 1.217 43.767 42.510 0.066 0.000 2.218 291 c HN 0.942 nan 8.230 nan 0.000 0.474 292 R N 1.000 121.516 120.500 0.028 0.000 2.561 292 R HA 0.414 4.728 4.340 -0.043 0.000 0.297 292 R C -1.914 174.388 176.300 0.003 0.000 0.969 292 R CA -0.088 56.011 56.100 -0.002 0.000 0.879 292 R CB 1.170 31.452 30.300 -0.029 0.000 1.178 292 R HN 0.853 nan 8.270 nan 0.000 0.445 293 D N 3.026 123.387 120.400 -0.066 0.000 2.392 293 D HA 0.084 4.699 4.640 -0.043 0.000 0.228 293 D C -0.310 175.770 176.300 -0.368 0.000 1.074 293 D CA -0.274 53.598 54.000 -0.214 0.000 0.838 293 D CB 1.492 42.235 40.800 -0.094 0.000 1.067 293 D HN 0.649 nan 8.370 nan 0.000 0.511 294 N N 1.734 120.035 118.700 -0.665 0.000 2.336 294 N HA 0.043 4.757 4.740 -0.043 0.000 0.189 294 N C 0.358 175.611 175.510 -0.428 0.000 1.113 294 N CA 0.312 53.123 53.050 -0.398 0.000 0.858 294 N CB 0.519 38.897 38.487 -0.181 0.000 0.970 294 N HN 0.143 nan 8.380 nan 0.000 0.471 295 S N -1.588 113.732 115.700 -0.634 0.000 3.056 295 S HA 0.177 4.621 4.470 -0.043 0.000 0.255 295 S C 0.623 174.914 174.600 -0.514 0.000 1.079 295 S CA -0.132 57.693 58.200 -0.625 0.000 0.810 295 S CB -0.027 62.548 63.200 -1.042 0.000 0.810 295 S HN 0.246 nan 8.310 nan 0.000 0.477 296 Y N 1.799 122.013 120.300 -0.144 0.000 2.479 296 Y HA 0.444 4.969 4.550 -0.043 0.000 0.283 296 Y C 1.185 177.024 175.900 -0.103 0.000 1.109 296 Y CA 0.339 58.386 58.100 -0.088 0.000 1.239 296 Y CB 0.270 38.700 38.460 -0.049 0.000 1.108 296 Y HN 0.216 nan 8.280 nan 0.000 0.548 297 T N -1.357 113.198 114.554 0.003 0.000 2.889 297 T HA 0.633 4.958 4.350 -0.043 0.000 0.315 297 T C 0.041 174.679 174.700 -0.104 0.000 1.291 297 T CA -0.142 61.924 62.100 -0.058 0.000 1.028 297 T CB 1.418 70.260 68.868 -0.043 0.000 1.235 297 T HN 0.010 nan 8.240 nan 0.000 0.491 298 A N 2.724 125.451 122.820 -0.155 0.000 2.275 298 A HA 0.352 4.647 4.320 -0.043 0.000 0.212 298 A C 0.777 178.283 177.584 -0.129 0.000 1.201 298 A CA 0.111 52.064 52.037 -0.141 0.000 0.843 298 A CB -0.206 18.707 19.000 -0.145 0.000 0.873 298 A HN 0.697 nan 8.150 nan 0.000 0.492 299 K N 1.176 121.477 120.400 -0.165 0.000 2.326 299 K HA 0.235 4.529 4.320 -0.043 0.000 0.275 299 K C -0.295 176.296 176.600 -0.015 0.000 1.018 299 K CA -0.222 56.028 56.287 -0.063 0.000 0.962 299 K CB 0.700 33.159 32.500 -0.069 0.000 0.953 299 K HN 0.281 nan 8.250 nan 0.000 0.475 300 R N 3.163 123.672 120.500 0.014 0.000 2.298 300 R HA 0.150 4.464 4.340 -0.043 0.000 0.310 300 R C -2.276 174.091 176.300 0.112 0.000 1.068 300 R CA -1.882 54.245 56.100 0.045 0.000 0.957 300 R CB 0.254 30.577 30.300 0.040 0.000 1.003 300 R HN 0.376 nan 8.270 nan 0.000 0.454 301 P HA -0.020 nan 4.420 nan 0.000 0.269 301 P C -0.996 176.474 177.300 0.283 0.000 1.209 301 P CA 0.302 63.510 63.100 0.180 0.000 0.776 301 P CB 0.376 32.164 31.700 0.147 0.000 0.876 302 F N 2.439 122.524 119.950 0.224 0.000 2.562 302 F HA 0.362 4.864 4.527 -0.042 0.000 0.319 302 F C -0.958 175.098 175.800 0.427 0.000 1.154 302 F CA -0.736 57.430 58.000 0.277 0.000 0.931 302 F CB 1.273 40.450 39.000 0.295 0.000 1.198 302 F HN -0.050 nan 8.300 nan 0.000 0.444 303 V N 5.451 125.420 119.914 0.092 0.000 2.532 303 V HA 0.459 4.553 4.120 -0.043 0.000 0.295 303 V C -0.667 175.464 176.094 0.062 0.000 1.041 303 V CA -0.875 61.538 62.300 0.187 0.000 0.926 303 V CB 1.774 33.679 31.823 0.137 0.000 0.992 303 V HN 0.602 nan 8.190 nan 0.000 0.457 304 K N 4.675 125.173 120.400 0.162 0.000 2.535 304 K HA 0.545 4.839 4.320 -0.043 0.000 0.253 304 K C -1.268 175.296 176.600 -0.061 0.000 0.953 304 K CA -0.446 55.840 56.287 -0.001 0.000 0.863 304 K CB 2.179 34.634 32.500 -0.075 0.000 1.111 304 K HN 0.519 nan 8.250 nan 0.000 0.431 305 L N 3.321 124.412 121.223 -0.221 0.000 2.272 305 L HA 0.334 4.648 4.340 -0.043 0.000 0.289 305 L C -0.603 176.109 176.870 -0.264 0.000 1.032 305 L CA -0.661 53.981 54.840 -0.331 0.000 0.810 305 L CB 0.994 42.684 42.059 -0.615 0.000 1.205 305 L HN 0.625 nan 8.230 nan 0.000 0.422 306 N N 3.968 122.554 118.700 -0.190 0.000 2.414 306 N HA 0.063 4.777 4.740 -0.043 0.000 0.256 306 N C 0.584 175.980 175.510 -0.191 0.000 1.029 306 N CA -0.294 52.669 53.050 -0.144 0.000 0.948 306 N CB 1.874 40.321 38.487 -0.067 0.000 1.102 306 N HN 0.562 nan 8.380 nan 0.000 0.496 307 V N 1.154 120.942 119.914 -0.209 0.000 3.461 307 V HA 0.126 4.220 4.120 -0.043 0.000 0.267 307 V C 1.353 177.421 176.094 -0.044 0.000 1.186 307 V CA 0.895 63.053 62.300 -0.236 0.000 1.154 307 V CB -0.428 31.204 31.823 -0.317 0.000 0.802 307 V HN 0.545 nan 8.190 nan 0.000 0.474 308 E N 1.832 122.015 120.200 -0.028 0.000 2.102 308 E HA -0.062 4.262 4.350 -0.043 0.000 0.190 308 E C 2.262 178.866 176.600 0.007 0.000 0.971 308 E CA 1.479 57.883 56.400 0.006 0.000 0.821 308 E CB -0.106 29.598 29.700 0.006 0.000 0.777 308 E HN 0.810 nan 8.360 nan 0.000 0.460 309 T N -1.702 112.848 114.554 -0.006 0.000 3.081 309 T HA -0.001 4.323 4.350 -0.043 0.000 0.250 309 T C 0.167 174.867 174.700 0.000 0.000 1.100 309 T CA 0.091 62.192 62.100 0.002 0.000 1.038 309 T CB 0.068 68.938 68.868 0.003 0.000 0.962 309 T HN -0.110 nan 8.240 nan 0.000 0.516 310 D N 2.415 122.805 120.400 -0.017 0.000 2.697 310 D HA -0.117 4.497 4.640 -0.043 0.000 0.238 310 D C -0.052 176.229 176.300 -0.031 0.000 1.152 310 D CA 1.474 55.464 54.000 -0.017 0.000 0.666 310 D CB -1.685 39.140 40.800 0.042 0.000 1.037 310 D HN 0.820 nan 8.370 nan 0.000 0.423 311 T N -3.000 111.523 114.554 -0.052 0.000 2.908 311 T HA 0.833 5.157 4.350 -0.043 0.000 0.290 311 T C -0.284 174.379 174.700 -0.062 0.000 1.034 311 T CA -0.436 61.649 62.100 -0.025 0.000 1.010 311 T CB 2.867 71.740 68.868 0.009 0.000 1.068 311 T HN 0.337 nan 8.240 nan 0.000 0.481 312 A N 1.421 124.226 122.820 -0.025 0.000 2.449 312 A HA 0.808 5.102 4.320 -0.043 0.000 0.302 312 A C -0.752 176.878 177.584 0.076 0.000 1.048 312 A CA -0.821 51.194 52.037 -0.036 0.000 0.708 312 A CB 1.707 20.616 19.000 -0.152 0.000 1.274 312 A HN 0.977 nan 8.150 nan 0.000 0.410 313 E N 1.221 121.516 120.200 0.158 0.000 2.288 313 E HA 0.741 5.066 4.350 -0.043 0.000 0.268 313 E C -1.643 175.146 176.600 0.315 0.000 0.885 313 E CA -0.567 55.966 56.400 0.222 0.000 0.767 313 E CB 1.637 31.533 29.700 0.326 0.000 1.220 313 E HN 0.594 nan 8.360 nan 0.000 0.427 314 I N 3.205 123.850 120.570 0.125 0.000 2.499 314 I HA 0.505 4.649 4.170 -0.043 0.000 0.288 314 I C -0.372 175.633 176.117 -0.186 0.000 1.048 314 I CA -0.674 60.714 61.300 0.147 0.000 1.062 314 I CB 1.893 39.985 38.000 0.154 0.000 1.238 314 I HN 0.386 nan 8.210 nan 0.000 0.426 315 R N 4.913 125.238 120.500 -0.293 0.000 2.836 315 R HA 0.656 4.970 4.340 -0.043 0.000 0.269 315 R C -1.184 175.072 176.300 -0.073 0.000 1.010 315 R CA -1.143 54.649 56.100 -0.513 0.000 0.930 315 R CB 2.452 31.976 30.300 -1.294 0.000 1.218 315 R HN 0.437 nan 8.270 nan 0.000 0.473 316 L N 2.090 123.281 121.223 -0.053 0.000 2.461 316 L HA 0.205 4.519 4.340 -0.043 0.000 0.272 316 L C 0.585 177.525 176.870 0.116 0.000 1.197 316 L CA 0.194 55.066 54.840 0.055 0.000 0.836 316 L CB 0.268 42.325 42.059 -0.003 0.000 1.105 316 L HN 0.424 nan 8.230 nan 0.000 0.477 317 M N 1.934 121.609 119.600 0.125 0.000 2.246 317 M HA -0.050 4.405 4.480 -0.043 0.000 0.350 317 M C 0.944 177.249 176.300 0.008 0.000 1.406 317 M CA 0.069 55.385 55.300 0.027 0.000 1.089 317 M CB 0.744 33.316 32.600 -0.048 0.000 1.782 317 M HN 0.774 nan 8.290 nan 0.000 0.457 318 c N 2.530 121.120 118.600 -0.016 0.000 2.514 318 c HA 0.010 4.554 4.570 -0.043 0.000 0.271 318 c C 1.638 175.724 174.090 -0.005 0.000 1.399 318 c CA 0.387 56.718 56.329 0.002 0.000 1.765 318 c CB -0.488 42.023 42.510 0.000 0.000 1.893 318 c HN 0.894 nan 8.230 nan 0.000 0.531 319 T N 0.966 115.474 114.554 -0.075 0.000 2.906 319 T HA -0.018 4.306 4.350 -0.043 0.000 0.320 319 T C 1.205 175.807 174.700 -0.162 0.000 1.088 319 T CA 0.609 62.626 62.100 -0.138 0.000 1.120 319 T CB 0.505 69.233 68.868 -0.233 0.000 1.000 319 T HN 0.759 nan 8.240 nan 0.000 0.550 320 E N 1.530 121.567 120.200 -0.272 0.000 2.482 320 E HA 0.012 4.336 4.350 -0.043 0.000 0.196 320 E C 0.288 176.300 176.600 -0.980 0.000 1.047 320 E CA 0.244 56.315 56.400 -0.548 0.000 0.869 320 E CB -0.067 29.442 29.700 -0.318 0.000 0.836 320 E HN 0.471 nan 8.360 nan 0.000 0.520 321 T N 2.419 116.605 114.554 -0.612 0.000 3.414 321 T HA 0.116 4.440 4.350 -0.043 0.000 0.304 321 T C -0.961 173.444 174.700 -0.491 0.000 1.241 321 T CA -0.461 61.305 62.100 -0.557 0.000 1.076 321 T CB -0.623 67.977 68.868 -0.447 0.000 1.134 321 T HN 0.081 nan 8.240 nan 0.000 0.759 322 Y N 1.596 121.770 120.300 -0.210 0.000 2.544 322 Y HA 0.154 4.678 4.550 -0.043 0.000 0.330 322 Y C 1.252 177.026 175.900 -0.211 0.000 1.136 322 Y CA -1.278 56.711 58.100 -0.185 0.000 1.417 322 Y CB 0.131 38.516 38.460 -0.125 0.000 1.229 322 Y HN 0.461 nan 8.280 nan 0.000 0.532 323 L N 1.250 122.442 121.223 -0.052 0.000 2.529 323 L HA 0.080 4.394 4.340 -0.043 0.000 0.223 323 L C 0.716 177.559 176.870 -0.045 0.000 1.113 323 L CA 0.222 54.993 54.840 -0.115 0.000 0.861 323 L CB 0.034 42.002 42.059 -0.153 0.000 1.012 323 L HN 0.602 nan 8.230 nan 0.000 0.461 324 D N -0.090 120.299 120.400 -0.019 0.000 2.411 324 D HA 0.250 4.864 4.640 -0.043 0.000 0.251 324 D C -0.402 175.884 176.300 -0.023 0.000 1.201 324 D CA 0.356 54.342 54.000 -0.023 0.000 0.996 324 D CB 1.409 42.186 40.800 -0.037 0.000 1.101 324 D HN -0.178 nan 8.370 nan 0.000 0.504 325 T N 1.882 116.416 114.554 -0.033 0.000 3.011 325 T HA 0.402 4.726 4.350 -0.043 0.000 0.303 325 T C -2.537 172.127 174.700 -0.059 0.000 0.997 325 T CA -1.012 61.062 62.100 -0.043 0.000 1.007 325 T CB 2.057 70.895 68.868 -0.050 0.000 1.017 325 T HN 0.140 nan 8.240 nan 0.000 0.443 326 P HA 0.438 nan 4.420 nan 0.000 0.271 326 P C -0.454 176.821 177.300 -0.042 0.000 1.233 326 P CA -0.549 62.520 63.100 -0.052 0.000 0.789 326 P CB 0.553 32.220 31.700 -0.055 0.000 0.951 327 R N -0.128 120.358 120.500 -0.024 0.000 2.692 327 R HA 0.642 4.956 4.340 -0.043 0.000 0.269 327 R C -3.112 173.198 176.300 0.017 0.000 1.030 327 R CA -1.903 54.194 56.100 -0.004 0.000 0.882 327 R CB 0.737 31.065 30.300 0.047 0.000 1.250 327 R HN 0.166 nan 8.270 nan 0.000 0.465 328 P HA 0.203 nan 4.420 nan 0.000 0.297 328 P C -0.917 176.456 177.300 0.122 0.000 1.307 328 P CA -0.400 62.731 63.100 0.052 0.000 0.773 328 P CB 0.389 32.100 31.700 0.019 0.000 1.265 329 D N 0.027 120.480 120.400 0.088 0.000 2.419 329 D HA 0.028 4.643 4.640 -0.043 0.000 0.236 329 D C -0.031 176.324 176.300 0.093 0.000 1.165 329 D CA 0.594 54.634 54.000 0.066 0.000 0.882 329 D CB -0.105 40.715 40.800 0.034 0.000 1.201 329 D HN 0.245 nan 8.370 nan 0.000 0.443 330 D N -0.086 120.287 120.400 -0.046 0.000 2.458 330 D HA 0.299 4.913 4.640 -0.043 0.000 0.243 330 D C 1.559 177.749 176.300 -0.184 0.000 1.146 330 D CA 0.789 54.627 54.000 -0.271 0.000 0.877 330 D CB 0.822 41.454 40.800 -0.280 0.000 1.176 330 D HN 0.589 nan 8.370 nan 0.000 0.461 331 G N 1.705 110.333 108.800 -0.286 0.000 2.205 331 G HA2 -0.352 3.582 3.960 -0.043 0.000 0.261 331 G HA3 -0.352 3.582 3.960 -0.043 0.000 0.261 331 G C 1.030 176.000 174.900 0.117 0.000 0.980 331 G CA 0.746 45.817 45.100 -0.048 0.000 0.632 331 G HN 0.614 nan 8.290 nan 0.000 0.533 332 S N -0.513 115.304 115.700 0.194 0.000 2.593 332 S HA 0.449 4.893 4.470 -0.043 0.000 0.217 332 S C 0.895 175.554 174.600 0.097 0.000 0.966 332 S CA 0.066 58.338 58.200 0.120 0.000 0.914 332 S CB 0.025 63.281 63.200 0.092 0.000 0.776 332 S HN 0.513 nan 8.310 nan 0.000 0.523 333 I N 3.969 124.620 120.570 0.136 0.000 2.301 333 I HA 0.182 4.326 4.170 -0.043 0.000 0.292 333 I C 0.808 176.941 176.117 0.028 0.000 1.046 333 I CA -0.444 60.858 61.300 0.003 0.000 1.282 333 I CB 0.895 38.791 38.000 -0.173 0.000 1.409 333 I HN 0.235 nan 8.210 nan 0.000 0.484 334 T N 2.635 117.192 114.554 0.005 0.000 2.816 334 T HA 0.745 5.070 4.350 -0.043 0.000 0.282 334 T C 0.500 175.196 174.700 -0.007 0.000 0.993 334 T CA 0.055 62.158 62.100 0.005 0.000 0.994 334 T CB 1.718 70.585 68.868 -0.001 0.000 1.025 334 T HN 1.023 nan 8.240 nan 0.000 0.529 335 G N 1.283 110.079 108.800 -0.006 0.000 2.631 335 G HA2 0.169 4.103 3.960 -0.043 0.000 0.504 335 G HA3 0.169 4.103 3.960 -0.043 0.000 0.504 335 G C -2.826 172.068 174.900 -0.010 0.000 1.306 335 G CA -0.467 44.625 45.100 -0.013 0.000 0.897 335 G HN 0.903 nan 8.290 nan 0.000 0.520 336 P HA 0.494 nan 4.420 nan 0.000 0.317 336 P C 1.296 178.587 177.300 -0.015 0.000 1.307 336 P CA 0.149 63.241 63.100 -0.013 0.000 0.749 336 P CB 0.252 31.941 31.700 -0.018 0.000 1.377 337 c N -0.286 118.306 118.600 -0.014 0.000 2.410 337 c HA -0.084 4.461 4.570 -0.043 0.000 0.281 337 c C 2.244 176.316 174.090 -0.031 0.000 1.318 337 c CA 1.140 57.462 56.329 -0.012 0.000 1.776 337 c CB -1.397 41.109 42.510 -0.006 0.000 1.942 337 c HN 0.618 nan 8.230 nan 0.000 0.508 338 E N 0.727 120.899 120.200 -0.047 0.000 2.435 338 E HA 0.029 4.353 4.350 -0.043 0.000 0.195 338 E C 0.627 177.189 176.600 -0.064 0.000 1.029 338 E CA 0.241 56.602 56.400 -0.065 0.000 0.865 338 E CB -0.371 29.281 29.700 -0.080 0.000 0.833 338 E HN 0.442 nan 8.360 nan 0.000 0.510 339 S N 2.473 118.139 115.700 -0.056 0.000 2.560 339 S HA 0.055 4.499 4.470 -0.043 0.000 0.284 339 S C 0.995 175.546 174.600 -0.082 0.000 1.327 339 S CA -0.473 57.689 58.200 -0.064 0.000 1.055 339 S CB 0.718 63.885 63.200 -0.055 0.000 0.868 339 S HN 0.191 nan 8.310 nan 0.000 0.506 340 N N 2.484 121.137 118.700 -0.078 0.000 2.039 340 N HA -0.064 4.651 4.740 -0.043 0.000 0.193 340 N C 1.791 177.220 175.510 -0.134 0.000 1.044 340 N CA 1.628 54.630 53.050 -0.080 0.000 0.847 340 N CB -0.589 37.877 38.487 -0.035 0.000 1.030 340 N HN 0.704 nan 8.380 nan 0.000 0.422 341 G N -0.096 108.619 108.800 -0.142 0.000 2.808 341 G HA2 0.052 3.986 3.960 -0.043 0.000 0.210 341 G HA3 0.052 3.986 3.960 -0.043 0.000 0.210 341 G C 0.146 175.001 174.900 -0.075 0.000 1.177 341 G CA -0.002 45.046 45.100 -0.087 0.000 0.853 341 G HN 0.127 nan 8.290 nan 0.000 0.625 342 D N -0.213 120.128 120.400 -0.098 0.000 2.326 342 D HA 0.398 5.013 4.640 -0.043 0.000 0.248 342 D C -0.018 176.229 176.300 -0.089 0.000 1.001 342 D CA -0.493 53.462 54.000 -0.075 0.000 0.961 342 D CB 1.484 42.250 40.800 -0.057 0.000 1.183 342 D HN 0.092 nan 8.370 nan 0.000 0.502 343 K N -0.226 120.135 120.400 -0.065 0.000 2.975 343 K HA -0.194 4.100 4.320 -0.043 0.000 0.257 343 K C 1.097 177.649 176.600 -0.080 0.000 1.005 343 K CA 0.549 56.797 56.287 -0.064 0.000 0.738 343 K CB -1.205 31.261 32.500 -0.056 0.000 1.236 343 K HN 0.612 nan 8.250 nan 0.000 0.483 344 G N 0.422 109.174 108.800 -0.081 0.000 2.623 344 G HA2 -0.086 3.848 3.960 -0.043 0.000 0.214 344 G HA3 -0.086 3.848 3.960 -0.043 0.000 0.214 344 G C 0.335 175.161 174.900 -0.122 0.000 1.138 344 G CA 0.488 45.531 45.100 -0.094 0.000 0.794 344 G HN 0.430 nan 8.290 nan 0.000 0.535 345 S N -0.126 115.504 115.700 -0.115 0.000 2.562 345 S HA 0.590 5.035 4.470 -0.043 0.000 0.275 345 S C 0.471 175.002 174.600 -0.115 0.000 1.281 345 S CA 0.484 58.599 58.200 -0.141 0.000 1.045 345 S CB 1.145 64.271 63.200 -0.124 0.000 0.962 345 S HN 1.712 nan 8.310 nan 0.000 0.503 346 G N 1.613 110.340 108.800 -0.122 0.000 2.757 346 G HA2 0.441 4.375 3.960 -0.043 0.000 0.638 346 G HA3 0.441 4.375 3.960 -0.043 0.000 0.638 346 G C -0.021 174.824 174.900 -0.091 0.000 1.344 346 G CA -0.394 44.652 45.100 -0.089 0.000 0.855 346 G HN 2.358 nan 8.290 nan 0.000 0.537 347 G N -1.559 107.205 108.800 -0.060 0.000 2.315 347 G HA2 0.639 4.573 3.960 -0.043 0.000 0.294 347 G HA3 0.639 4.573 3.960 -0.043 0.000 0.294 347 G C -1.458 173.441 174.900 -0.001 0.000 1.300 347 G CA 0.203 45.274 45.100 -0.048 0.000 0.843 347 G HN 1.902 nan 8.290 nan 0.000 0.527 348 I N -0.407 120.161 120.570 -0.003 0.000 2.918 348 I HA 0.542 4.686 4.170 -0.043 0.000 0.301 348 I C -0.333 175.716 176.117 -0.113 0.000 1.312 348 I CA -1.030 60.291 61.300 0.035 0.000 1.007 348 I CB 2.201 40.239 38.000 0.064 0.000 1.281 348 I HN 0.658 nan 8.210 nan 0.000 0.440 349 K N 3.866 124.004 120.400 -0.436 0.000 2.350 349 K HA 0.490 4.784 4.320 -0.043 0.000 0.279 349 K C -0.380 176.157 176.600 -0.105 0.000 1.027 349 K CA -0.005 56.010 56.287 -0.453 0.000 0.969 349 K CB 0.890 32.792 32.500 -0.997 0.000 0.954 349 K HN 0.759 nan 8.250 nan 0.000 0.474 350 G N 1.844 110.648 108.800 0.007 0.000 2.495 350 G HA2 0.513 4.447 3.960 -0.043 0.000 0.318 350 G HA3 0.513 4.447 3.960 -0.043 0.000 0.318 350 G C -0.509 174.506 174.900 0.192 0.000 1.257 350 G CA -0.946 44.219 45.100 0.107 0.000 0.962 350 G HN 0.737 nan 8.290 nan 0.000 0.483 351 G N -0.753 108.174 108.800 0.211 0.000 2.467 351 G HA2 0.527 4.462 3.960 -0.043 0.000 0.257 351 G HA3 0.527 4.462 3.960 -0.043 0.000 0.257 351 G C -1.226 173.872 174.900 0.329 0.000 1.227 351 G CA -0.158 45.082 45.100 0.233 0.000 0.835 351 G HN 0.867 nan 8.290 nan 0.000 0.556 352 F N 1.652 121.641 119.950 0.065 0.000 2.651 352 F HA 0.517 5.019 4.527 -0.042 0.000 0.327 352 F C -1.454 174.293 175.800 -0.088 0.000 1.133 352 F CA -1.112 56.846 58.000 -0.070 0.000 1.076 352 F CB 1.071 40.044 39.000 -0.046 0.000 1.315 352 F HN 0.634 nan 8.300 nan 0.000 0.499 353 V N 5.321 124.883 119.914 -0.586 0.000 3.147 353 V HA 0.565 4.660 4.120 -0.043 0.000 0.306 353 V C -1.554 174.188 176.094 -0.586 0.000 1.209 353 V CA -0.557 61.402 62.300 -0.568 0.000 1.023 353 V CB 2.515 34.256 31.823 -0.137 0.000 1.059 353 V HN 0.862 nan 8.190 nan 0.000 0.435 354 H N 2.821 121.736 119.070 -0.257 0.000 2.463 354 H HA 0.559 5.089 4.556 -0.043 0.000 0.332 354 H C -0.361 175.023 175.328 0.093 0.000 1.127 354 H CA -0.177 55.831 56.048 -0.068 0.000 1.238 354 H CB 1.404 31.127 29.762 -0.067 0.000 1.478 354 H HN 0.605 nan 8.280 nan 0.000 0.499 355 Q N 3.064 123.063 119.800 0.330 0.000 2.425 355 Q HA 0.294 4.609 4.340 -0.043 0.000 0.254 355 Q C -0.842 175.313 176.000 0.258 0.000 1.032 355 Q CA -0.832 55.162 55.803 0.319 0.000 0.798 355 Q CB 0.471 29.527 28.738 0.530 0.000 1.210 355 Q HN 0.613 nan 8.270 nan 0.000 0.491 356 R N 3.758 124.368 120.500 0.183 0.000 2.198 356 R HA 0.410 4.725 4.340 -0.043 0.000 0.339 356 R C -0.396 175.975 176.300 0.118 0.000 1.020 356 R CA 0.072 56.253 56.100 0.136 0.000 0.864 356 R CB 0.984 31.336 30.300 0.087 0.000 1.105 356 R HN 0.493 nan 8.270 nan 0.000 0.463 357 M N 0.574 120.248 119.600 0.124 0.000 2.811 357 M HA 0.364 4.818 4.480 -0.043 0.000 0.303 357 M C 1.236 177.577 176.300 0.067 0.000 1.227 357 M CA -0.448 54.911 55.300 0.098 0.000 0.874 357 M CB 1.663 34.332 32.600 0.117 0.000 1.681 357 M HN 0.676 nan 8.290 nan 0.000 0.500 358 A N -0.037 122.812 122.820 0.048 0.000 1.873 358 A HA -0.110 4.185 4.320 -0.043 0.000 0.218 358 A C 1.599 179.202 177.584 0.032 0.000 1.193 358 A CA 2.207 54.263 52.037 0.032 0.000 0.629 358 A CB -0.497 18.517 19.000 0.022 0.000 0.826 358 A HN 0.681 nan 8.150 nan 0.000 0.447 359 S N -1.309 114.412 115.700 0.036 0.000 2.809 359 S HA 0.369 4.814 4.470 -0.043 0.000 0.248 359 S C -0.245 174.382 174.600 0.046 0.000 1.071 359 S CA -0.389 57.831 58.200 0.033 0.000 1.059 359 S CB -0.007 63.205 63.200 0.021 0.000 0.923 359 S HN 0.560 nan 8.310 nan 0.000 0.516 360 K N 1.112 121.554 120.400 0.070 0.000 2.568 360 K HA 0.545 4.839 4.320 -0.043 0.000 0.273 360 K C -2.168 174.520 176.600 0.146 0.000 0.951 360 K CA -0.636 55.713 56.287 0.104 0.000 0.854 360 K CB 1.786 34.343 32.500 0.096 0.000 1.424 360 K HN 0.231 nan 8.250 nan 0.000 0.427 361 I N 1.576 122.255 120.570 0.182 0.000 2.569 361 I HA 0.521 4.665 4.170 -0.043 0.000 0.290 361 I C -0.610 175.630 176.117 0.205 0.000 1.088 361 I CA -0.423 60.995 61.300 0.196 0.000 1.047 361 I CB 1.895 39.988 38.000 0.155 0.000 1.237 361 I HN 0.699 nan 8.210 nan 0.000 0.421 362 G N 6.391 115.294 108.800 0.172 0.000 2.389 362 G HA2 0.615 4.549 3.960 -0.043 0.000 0.328 362 G HA3 0.615 4.549 3.960 -0.043 0.000 0.328 362 G C -1.006 173.803 174.900 -0.151 0.000 1.133 362 G CA -0.684 44.269 45.100 -0.245 0.000 0.891 362 G HN 0.621 nan 8.290 nan 0.000 0.485 363 R N 0.752 121.037 120.500 -0.358 0.000 2.409 363 R HA 0.285 4.599 4.340 -0.043 0.000 0.313 363 R C -1.477 174.547 176.300 -0.459 0.000 0.953 363 R CA -0.520 55.450 56.100 -0.217 0.000 0.849 363 R CB 1.945 32.255 30.300 0.018 0.000 1.171 363 R HN 0.546 nan 8.270 nan 0.000 0.458 364 W N 3.006 124.048 121.300 -0.430 0.000 2.520 364 W HA 0.437 5.073 4.660 -0.041 0.000 0.323 364 W C -0.380 175.925 176.519 -0.357 0.000 1.062 364 W CA -0.205 56.916 57.345 -0.372 0.000 1.215 364 W CB 0.906 30.091 29.460 -0.458 0.000 1.340 364 W HN 0.448 nan 8.180 nan 0.000 0.516 365 Y N 0.831 121.272 120.300 0.234 0.000 2.609 365 Y HA 0.629 5.153 4.550 -0.043 0.000 0.342 365 Y C 0.199 176.211 175.900 0.186 0.000 1.058 365 Y CA -1.366 56.858 58.100 0.206 0.000 1.055 365 Y CB 2.176 40.695 38.460 0.098 0.000 1.292 365 Y HN 0.305 nan 8.280 nan 0.000 0.476 366 S N 1.292 117.188 115.700 0.327 0.000 2.569 366 S HA 0.951 5.395 4.470 -0.043 0.000 0.280 366 S C -1.161 173.551 174.600 0.187 0.000 1.111 366 S CA -0.981 57.371 58.200 0.254 0.000 0.887 366 S CB 2.823 66.112 63.200 0.147 0.000 1.095 366 S HN 0.908 nan 8.310 nan 0.000 0.476 367 R N -0.454 120.158 120.500 0.188 0.000 2.692 367 R HA 0.609 4.923 4.340 -0.043 0.000 0.269 367 R C -0.601 175.767 176.300 0.114 0.000 1.030 367 R CA -0.670 55.488 56.100 0.097 0.000 0.882 367 R CB 0.486 30.765 30.300 -0.036 0.000 1.250 367 R HN 0.786 nan 8.270 nan 0.000 0.465 368 T N -0.258 114.337 114.554 0.068 0.000 2.855 368 T HA 0.030 4.354 4.350 -0.043 0.000 0.322 368 T C 0.975 175.716 174.700 0.068 0.000 1.088 368 T CA -0.283 61.851 62.100 0.057 0.000 1.104 368 T CB 0.430 69.307 68.868 0.015 0.000 0.996 368 T HN 0.600 nan 8.240 nan 0.000 0.549 369 M N 1.242 120.877 119.600 0.058 0.000 2.287 369 M HA 0.201 4.655 4.480 -0.043 0.000 0.266 369 M C 1.428 177.751 176.300 0.038 0.000 1.079 369 M CA 0.817 56.152 55.300 0.058 0.000 1.146 369 M CB -0.460 32.165 32.600 0.043 0.000 1.374 369 M HN 0.811 nan 8.290 nan 0.000 0.435 370 S N -0.139 115.573 115.700 0.021 0.000 2.565 370 S HA 0.160 4.604 4.470 -0.043 0.000 0.274 370 S C 0.982 175.580 174.600 -0.003 0.000 1.309 370 S CA -0.364 57.839 58.200 0.006 0.000 1.043 370 S CB 0.769 63.965 63.200 -0.005 0.000 0.939 370 S HN 0.330 nan 8.310 nan 0.000 0.504 371 K N 2.164 122.562 120.400 -0.003 0.000 2.296 371 K HA 0.029 4.324 4.320 -0.043 0.000 0.200 371 K C 1.156 177.743 176.600 -0.021 0.000 1.048 371 K CA 0.970 57.254 56.287 -0.006 0.000 0.966 371 K CB 0.044 32.546 32.500 0.003 0.000 0.754 371 K HN 0.578 nan 8.250 nan 0.000 0.466 372 T N -0.060 114.476 114.554 -0.029 0.000 2.978 372 T HA 0.137 4.462 4.350 -0.043 0.000 0.248 372 T C 0.196 174.856 174.700 -0.066 0.000 1.018 372 T CA 0.260 62.335 62.100 -0.042 0.000 1.026 372 T CB 0.620 69.469 68.868 -0.032 0.000 1.032 372 T HN -0.034 nan 8.240 nan 0.000 0.485 373 K N 1.223 121.583 120.400 -0.067 0.000 2.340 373 K HA 0.501 4.796 4.320 -0.043 0.000 0.244 373 K C -0.572 175.949 176.600 -0.132 0.000 0.973 373 K CA -0.801 55.427 56.287 -0.098 0.000 0.828 373 K CB 1.989 34.454 32.500 -0.058 0.000 1.226 373 K HN -0.116 nan 8.250 nan 0.000 0.437 374 R N 1.920 122.276 120.500 -0.240 0.000 4.496 374 R HA 0.224 4.538 4.340 -0.043 0.000 0.211 374 R C -0.459 175.777 176.300 -0.106 0.000 1.738 374 R CA 0.022 55.916 56.100 -0.343 0.000 1.528 374 R CB -0.003 29.680 30.300 -1.029 0.000 1.414 374 R HN 0.216 nan 8.270 nan 0.000 0.812 375 M N 0.473 120.061 119.600 -0.019 0.000 2.327 375 M HA 0.406 4.860 4.480 -0.043 0.000 0.298 375 M C 0.359 176.687 176.300 0.045 0.000 1.065 375 M CA -0.635 54.692 55.300 0.045 0.000 0.916 375 M CB 1.672 34.292 32.600 0.032 0.000 1.630 375 M HN 0.529 nan 8.290 nan 0.000 0.442 376 G N 2.634 111.472 108.800 0.063 0.000 2.814 376 G HA2 0.025 3.959 3.960 -0.043 0.000 0.677 376 G HA3 0.025 3.959 3.960 -0.043 0.000 0.677 376 G C -1.267 173.669 174.900 0.059 0.000 1.429 376 G CA -0.622 44.508 45.100 0.051 0.000 0.868 376 G HN 0.778 nan 8.290 nan 0.000 0.553 377 M N 0.641 120.265 119.600 0.040 0.000 2.265 377 M HA 0.617 5.071 4.480 -0.043 0.000 0.262 377 M C 0.019 176.321 176.300 0.003 0.000 1.026 377 M CA 0.545 55.871 55.300 0.043 0.000 0.987 377 M CB 1.529 34.152 32.600 0.039 0.000 1.937 377 M HN 1.820 nan 8.290 nan 0.000 0.481 378 G N 3.084 111.925 108.800 0.069 0.000 2.410 378 G HA2 0.650 4.584 3.960 -0.043 0.000 0.330 378 G HA3 0.650 4.584 3.960 -0.043 0.000 0.330 378 G C -1.905 172.997 174.900 0.003 0.000 1.142 378 G CA -0.632 44.455 45.100 -0.021 0.000 0.902 378 G HN 0.746 nan 8.290 nan 0.000 0.491 379 L N 1.013 122.126 121.223 -0.184 0.000 2.309 379 L HA 0.732 5.046 4.340 -0.043 0.000 0.282 379 L C -1.266 175.474 176.870 -0.217 0.000 1.036 379 L CA -0.825 53.967 54.840 -0.080 0.000 0.806 379 L CB 0.851 42.838 42.059 -0.120 0.000 1.220 379 L HN 0.534 nan 8.230 nan 0.000 0.429 380 Y N 3.281 123.610 120.300 0.048 0.000 2.576 380 Y HA 0.774 5.298 4.550 -0.043 0.000 0.346 380 Y C -0.633 175.224 175.900 -0.072 0.000 1.018 380 Y CA -0.908 57.193 58.100 0.001 0.000 1.050 380 Y CB 2.310 40.773 38.460 0.005 0.000 1.280 380 Y HN 0.416 nan 8.280 nan 0.000 0.474 381 V N 1.954 121.803 119.914 -0.109 0.000 3.012 381 V HA 0.700 4.794 4.120 -0.043 0.000 0.307 381 V C -1.825 174.042 176.094 -0.378 0.000 1.166 381 V CA -0.760 61.209 62.300 -0.552 0.000 0.974 381 V CB 2.305 33.276 31.823 -1.421 0.000 1.040 381 V HN 0.788 nan 8.190 nan 0.000 0.428 382 K N 3.892 124.015 120.400 -0.463 0.000 2.535 382 K HA 0.591 4.886 4.320 -0.043 0.000 0.251 382 K C -2.230 174.115 176.600 -0.425 0.000 0.942 382 K CA -0.493 55.620 56.287 -0.289 0.000 0.798 382 K CB 1.769 34.218 32.500 -0.084 0.000 1.267 382 K HN 0.632 nan 8.250 nan 0.000 0.434 383 Y N 3.368 123.611 120.300 -0.094 0.000 2.320 383 Y HA 0.258 4.783 4.550 -0.043 0.000 0.334 383 Y C 0.439 176.328 175.900 -0.020 0.000 1.055 383 Y CA 0.204 58.272 58.100 -0.053 0.000 1.143 383 Y CB 1.006 39.437 38.460 -0.049 0.000 1.193 383 Y HN 0.806 nan 8.280 nan 0.000 0.477 384 D N 0.648 121.124 120.400 0.126 0.000 3.582 384 D HA -0.164 4.451 4.640 -0.043 0.000 0.258 384 D C 0.641 176.958 176.300 0.028 0.000 1.930 384 D CA 1.712 55.759 54.000 0.078 0.000 1.144 384 D CB -0.761 40.088 40.800 0.080 0.000 0.858 384 D HN 1.072 nan 8.370 nan 0.000 1.045 385 G N 0.076 108.883 108.800 0.012 0.000 2.698 385 G HA2 0.067 4.001 3.960 -0.043 0.000 0.233 385 G HA3 0.067 4.001 3.960 -0.043 0.000 0.233 385 G C -0.970 173.900 174.900 -0.050 0.000 1.352 385 G CA 0.651 45.741 45.100 -0.016 0.000 0.879 385 G HN 0.906 nan 8.290 nan 0.000 0.567 386 D N -0.183 120.171 120.400 -0.077 0.000 2.542 386 D HA 0.608 5.222 4.640 -0.043 0.000 0.252 386 D C -1.400 174.791 176.300 -0.182 0.000 1.222 386 D CA -2.024 51.895 54.000 -0.134 0.000 0.895 386 D CB 1.814 42.578 40.800 -0.059 0.000 1.207 386 D HN 0.018 nan 8.370 nan 0.000 0.558 387 P HA -0.006 nan 4.420 nan 0.000 0.225 387 P C 1.045 178.184 177.300 -0.267 0.000 1.148 387 P CA 0.470 63.288 63.100 -0.470 0.000 0.779 387 P CB 0.151 31.206 31.700 -1.074 0.000 0.780 388 W N 0.154 121.275 121.300 -0.299 0.000 2.436 388 W HA 0.013 4.647 4.660 -0.043 0.000 0.284 388 W C 1.943 178.397 176.519 -0.109 0.000 1.225 388 W CA 1.981 59.228 57.345 -0.163 0.000 1.271 388 W CB -1.715 27.696 29.460 -0.082 0.000 1.114 388 W HN 0.142 nan 8.180 nan 0.000 0.559 389 T N -4.516 110.110 114.554 0.121 0.000 2.975 389 T HA 0.106 4.430 4.350 -0.043 0.000 0.257 389 T C -0.170 174.536 174.700 0.010 0.000 1.003 389 T CA -0.185 61.952 62.100 0.061 0.000 0.932 389 T CB 0.008 68.916 68.868 0.068 0.000 1.087 389 T HN -0.329 nan 8.240 nan 0.000 0.512 390 D N 2.817 123.205 120.400 -0.021 0.000 2.338 390 D HA 0.319 4.933 4.640 -0.043 0.000 0.255 390 D C 1.164 177.433 176.300 -0.052 0.000 1.237 390 D CA 0.130 54.105 54.000 -0.042 0.000 0.883 390 D CB 1.376 42.137 40.800 -0.064 0.000 1.087 390 D HN 0.398 nan 8.370 nan 0.000 0.485 391 S N 1.497 117.174 115.700 -0.039 0.000 2.558 391 S HA -0.010 4.434 4.470 -0.043 0.000 0.217 391 S C 0.573 175.133 174.600 -0.066 0.000 0.975 391 S CA -0.457 57.716 58.200 -0.044 0.000 0.912 391 S CB 0.157 63.344 63.200 -0.023 0.000 0.776 391 S HN 0.267 nan 8.310 nan 0.000 0.526 392 D N 2.981 123.344 120.400 -0.062 0.000 2.478 392 D HA 0.362 4.976 4.640 -0.043 0.000 0.234 392 D C 0.354 176.598 176.300 -0.094 0.000 1.154 392 D CA 0.603 54.565 54.000 -0.064 0.000 0.874 392 D CB 0.789 41.560 40.800 -0.047 0.000 1.198 392 D HN 0.490 nan 8.370 nan 0.000 0.455 393 A N 2.385 125.151 122.820 -0.091 0.000 2.440 393 A HA 0.206 4.500 4.320 -0.043 0.000 0.251 393 A C -0.092 177.443 177.584 -0.082 0.000 1.089 393 A CA -0.494 51.477 52.037 -0.110 0.000 0.779 393 A CB 0.179 19.128 19.000 -0.087 0.000 1.022 393 A HN 0.395 nan 8.150 nan 0.000 0.492 394 L N 1.800 122.961 121.223 -0.103 0.000 2.453 394 L HA 0.311 4.625 4.340 -0.043 0.000 0.272 394 L C 1.088 178.004 176.870 0.076 0.000 1.182 394 L CA 0.493 55.312 54.840 -0.036 0.000 0.858 394 L CB 0.226 42.239 42.059 -0.077 0.000 1.120 394 L HN 0.773 nan 8.230 nan 0.000 0.474 395 A N 4.302 127.146 122.820 0.041 0.000 2.454 395 A HA 0.337 4.631 4.320 -0.043 0.000 0.260 395 A C -0.233 177.365 177.584 0.023 0.000 1.106 395 A CA -0.433 51.620 52.037 0.027 0.000 0.780 395 A CB -0.162 18.829 19.000 -0.016 0.000 1.044 395 A HN 0.624 nan 8.150 nan 0.000 0.498 396 L N 3.888 125.088 121.223 -0.039 0.000 2.369 396 L HA 0.299 4.613 4.340 -0.043 0.000 0.279 396 L C 1.255 177.985 176.870 -0.234 0.000 1.108 396 L CA 1.029 55.670 54.840 -0.331 0.000 0.852 396 L CB 0.716 42.599 42.059 -0.294 0.000 1.169 396 L HN 0.731 nan 8.230 nan 0.000 0.452 397 S N 3.364 118.911 115.700 -0.255 0.000 2.387 397 S HA 0.492 4.937 4.470 -0.043 0.000 0.221 397 S C 0.651 175.222 174.600 -0.048 0.000 1.041 397 S CA 0.476 58.639 58.200 -0.062 0.000 0.959 397 S CB -0.146 63.114 63.200 0.100 0.000 0.843 397 S HN 1.017 nan 8.310 nan 0.000 0.488 398 G N -0.235 108.489 108.800 -0.126 0.000 2.523 398 G HA2 0.468 4.402 3.960 -0.043 0.000 0.291 398 G HA3 0.468 4.402 3.960 -0.043 0.000 0.291 398 G C -1.850 172.969 174.900 -0.134 0.000 1.450 398 G CA -0.497 44.553 45.100 -0.084 0.000 0.790 398 G HN 0.235 nan 8.290 nan 0.000 0.496 399 V N 1.841 121.710 119.914 -0.076 0.000 2.368 399 V HA 0.232 4.326 4.120 -0.043 0.000 0.266 399 V C 1.162 177.201 176.094 -0.091 0.000 1.045 399 V CA 0.000 62.255 62.300 -0.075 0.000 0.899 399 V CB 0.931 32.738 31.823 -0.027 0.000 1.006 399 V HN 0.778 nan 8.190 nan 0.000 0.470 400 M N 3.997 123.479 119.600 -0.198 0.000 2.435 400 M HA 0.151 4.605 4.480 -0.043 0.000 0.265 400 M C -0.073 176.168 176.300 -0.098 0.000 1.104 400 M CA 1.058 56.139 55.300 -0.364 0.000 1.140 400 M CB 0.508 32.653 32.600 -0.758 0.000 1.372 400 M HN 0.447 nan 8.290 nan 0.000 0.456 401 V N 0.734 120.619 119.914 -0.049 0.000 2.567 401 V HA 0.199 4.293 4.120 -0.043 0.000 0.298 401 V C -0.126 175.971 176.094 0.006 0.000 1.047 401 V CA -1.175 61.129 62.300 0.007 0.000 0.880 401 V CB 1.704 33.550 31.823 0.038 0.000 1.009 401 V HN 0.360 nan 8.190 nan 0.000 0.429 402 S N 4.509 120.210 115.700 0.003 0.000 2.573 402 S HA 0.185 4.629 4.470 -0.043 0.000 0.277 402 S C 1.216 175.826 174.600 0.017 0.000 1.346 402 S CA -0.033 58.171 58.200 0.005 0.000 1.034 402 S CB 0.709 63.907 63.200 -0.004 0.000 0.879 402 S HN 0.807 nan 8.310 nan 0.000 0.528 403 M N 0.988 120.599 119.600 0.019 0.000 2.331 403 M HA -0.125 4.329 4.480 -0.043 0.000 0.260 403 M C 1.227 177.542 176.300 0.025 0.000 1.072 403 M CA 1.762 57.076 55.300 0.023 0.000 1.065 403 M CB -0.742 31.870 32.600 0.019 0.000 1.392 403 M HN 0.838 nan 8.290 nan 0.000 0.427 404 E N 0.143 120.356 120.200 0.020 0.000 2.489 404 E HA 0.073 4.397 4.350 -0.043 0.000 0.193 404 E C -0.103 176.514 176.600 0.027 0.000 1.057 404 E CA 0.288 56.700 56.400 0.020 0.000 0.866 404 E CB 0.118 29.825 29.700 0.012 0.000 0.916 404 E HN 0.447 nan 8.360 nan 0.000 0.500 405 E N 0.786 121.006 120.200 0.034 0.000 2.221 405 E HA 0.290 4.614 4.350 -0.043 0.000 0.268 405 E C -2.475 174.173 176.600 0.079 0.000 0.933 405 E CA -2.553 53.873 56.400 0.044 0.000 0.809 405 E CB 1.393 31.112 29.700 0.031 0.000 1.190 405 E HN -0.088 nan 8.360 nan 0.000 0.406 406 P HA 0.200 nan 4.420 nan 0.000 0.280 406 P C -0.422 177.031 177.300 0.255 0.000 1.244 406 P CA -0.374 62.854 63.100 0.213 0.000 0.784 406 P CB 0.754 32.561 31.700 0.179 0.000 0.913 407 G N 2.436 111.431 108.800 0.326 0.000 2.866 407 G HA2 0.416 4.350 3.960 -0.043 0.000 0.291 407 G HA3 0.416 4.350 3.960 -0.043 0.000 0.291 407 G C -0.943 174.168 174.900 0.352 0.000 1.476 407 G CA -0.400 44.871 45.100 0.285 0.000 1.048 407 G HN 0.342 nan 8.290 nan 0.000 0.542 408 W N 0.913 122.273 121.300 0.100 0.000 2.055 408 W HA 0.510 5.146 4.660 -0.040 0.000 0.644 408 W C 0.312 177.018 176.519 0.312 0.000 1.508 408 W CA -0.804 56.636 57.345 0.158 0.000 0.956 408 W CB -0.579 28.917 29.460 0.061 0.000 3.478 408 W HN 0.310 nan 8.180 nan 0.000 0.744 409 Y N 1.732 122.284 120.300 0.420 0.000 2.757 409 Y HA 0.220 4.744 4.550 -0.044 0.000 0.344 409 Y C 0.746 176.846 175.900 0.333 0.000 1.263 409 Y CA -0.587 57.716 58.100 0.338 0.000 1.493 409 Y CB -0.466 38.211 38.460 0.361 0.000 1.342 409 Y HN 0.019 nan 8.280 nan 0.000 0.627 410 S N 3.024 118.975 115.700 0.418 0.000 2.569 410 S HA 0.895 5.339 4.470 -0.043 0.000 0.280 410 S C -1.180 173.637 174.600 0.361 0.000 1.111 410 S CA -0.925 57.449 58.200 0.289 0.000 0.887 410 S CB 2.192 65.491 63.200 0.164 0.000 1.095 410 S HN 0.504 nan 8.310 nan 0.000 0.476 411 F N -1.507 118.610 119.950 0.278 0.000 2.711 411 F HA 0.957 5.457 4.527 -0.044 0.000 0.313 411 F C -0.188 175.804 175.800 0.319 0.000 1.141 411 F CA -0.954 57.211 58.000 0.275 0.000 0.941 411 F CB 0.920 40.102 39.000 0.303 0.000 1.349 411 F HN 0.894 nan 8.300 nan 0.000 0.464 412 G N 0.276 109.393 108.800 0.527 0.000 2.473 412 G HA2 0.785 4.719 3.960 -0.043 0.000 0.321 412 G HA3 0.785 4.719 3.960 -0.043 0.000 0.321 412 G C -1.866 173.402 174.900 0.612 0.000 1.200 412 G CA -0.934 44.397 45.100 0.385 0.000 0.963 412 G HN 1.251 nan 8.290 nan 0.000 0.483 413 F N -1.810 118.297 119.950 0.262 0.000 2.858 413 F HA 0.750 5.253 4.527 -0.040 0.000 0.319 413 F C -1.262 174.639 175.800 0.168 0.000 1.166 413 F CA -1.314 56.839 58.000 0.255 0.000 0.899 413 F CB 1.363 40.579 39.000 0.360 0.000 1.332 413 F HN 0.452 nan 8.300 nan 0.000 0.461 414 E N 1.923 122.274 120.200 0.252 0.000 2.275 414 E HA 0.561 4.886 4.350 -0.043 0.000 0.270 414 E C -1.286 175.422 176.600 0.181 0.000 0.882 414 E CA -0.815 55.627 56.400 0.070 0.000 0.758 414 E CB 3.168 32.928 29.700 0.100 0.000 1.195 414 E HN 0.547 nan 8.360 nan 0.000 0.419 415 I N 1.988 122.603 120.570 0.075 0.000 2.428 415 I HA 0.269 4.413 4.170 -0.043 0.000 0.296 415 I C -0.051 176.101 176.117 0.059 0.000 0.985 415 I CA -0.926 60.445 61.300 0.119 0.000 1.260 415 I CB 0.831 38.886 38.000 0.092 0.000 1.389 415 I HN 0.117 nan 8.210 nan 0.000 0.484 416 K N 4.001 124.437 120.400 0.061 0.000 2.300 416 K HA 0.229 4.523 4.320 -0.043 0.000 0.264 416 K C -0.499 176.110 176.600 0.017 0.000 1.083 416 K CA -0.386 55.921 56.287 0.032 0.000 0.958 416 K CB 0.041 32.556 32.500 0.025 0.000 1.318 416 K HN 0.372 nan 8.250 nan 0.000 0.448 417 D N 1.316 121.720 120.400 0.006 0.000 2.393 417 D HA 0.079 4.694 4.640 -0.043 0.000 0.246 417 D C 0.888 177.188 176.300 0.000 0.000 1.275 417 D CA 0.001 54.001 54.000 -0.001 0.000 0.979 417 D CB 0.964 41.757 40.800 -0.011 0.000 1.101 417 D HN 0.237 nan 8.370 nan 0.000 0.505 418 K N -0.217 120.181 120.400 -0.002 0.000 2.074 418 K HA -0.138 4.156 4.320 -0.043 0.000 0.209 418 K C 0.981 177.581 176.600 -0.000 0.000 1.048 418 K CA 1.439 57.726 56.287 -0.002 0.000 0.926 418 K CB 0.104 32.602 32.500 -0.003 0.000 0.713 418 K HN 0.309 nan 8.250 nan 0.000 0.444 419 K N -1.092 119.307 120.400 -0.001 0.000 2.520 419 K HA 0.122 4.416 4.320 -0.043 0.000 0.206 419 K C -0.429 176.172 176.600 0.001 0.000 1.122 419 K CA -0.104 56.183 56.287 -0.000 0.000 1.045 419 K CB 1.124 33.622 32.500 -0.003 0.000 0.932 419 K HN 0.241 nan 8.250 nan 0.000 0.571 420 c N -1.326 117.274 118.600 0.001 0.000 3.311 420 c HA 0.561 5.105 4.570 -0.043 0.000 0.325 420 c C -1.803 172.288 174.090 0.002 0.000 1.352 420 c CA -1.256 55.074 56.329 0.003 0.000 1.308 420 c CB 1.492 44.003 42.510 0.001 0.000 1.619 420 c HN 0.015 nan 8.230 nan 0.000 0.469 421 D N 0.740 121.142 120.400 0.004 0.000 2.185 421 D HA 0.612 5.226 4.640 -0.043 0.000 0.247 421 D C -0.724 175.561 176.300 -0.025 0.000 1.027 421 D CA -0.192 53.810 54.000 0.004 0.000 0.861 421 D CB 2.120 42.935 40.800 0.024 0.000 1.202 421 D HN 0.547 nan 8.370 nan 0.000 0.453 422 V N 4.202 124.083 119.914 -0.055 0.000 2.334 422 V HA 0.303 4.397 4.120 -0.043 0.000 0.281 422 V C -2.128 173.840 176.094 -0.210 0.000 1.016 422 V CA -1.603 60.615 62.300 -0.135 0.000 0.832 422 V CB 1.457 33.189 31.823 -0.151 0.000 0.999 422 V HN 0.391 nan 8.190 nan 0.000 0.439 423 P HA 0.271 nan 4.420 nan 0.000 0.271 423 P C -0.723 176.256 177.300 -0.535 0.000 1.216 423 P CA -0.070 62.867 63.100 -0.272 0.000 0.776 423 P CB 0.975 32.607 31.700 -0.113 0.000 0.881 424 c N 3.408 121.697 118.600 -0.517 0.000 2.994 424 c HA 0.584 5.129 4.570 -0.043 0.000 0.305 424 c C -0.310 173.623 174.090 -0.261 0.000 1.251 424 c CA -0.529 55.438 56.329 -0.602 0.000 1.478 424 c CB 1.747 43.513 42.510 -1.240 0.000 1.922 424 c HN 0.450 nan 8.230 nan 0.000 0.472 425 I N 2.111 122.710 120.570 0.049 0.000 2.465 425 I HA 0.577 4.721 4.170 -0.043 0.000 0.291 425 I C 0.483 176.610 176.117 0.016 0.000 1.014 425 I CA 0.302 61.636 61.300 0.056 0.000 1.093 425 I CB 1.407 39.464 38.000 0.094 0.000 1.267 425 I HN 0.901 nan 8.210 nan 0.000 0.431 426 G N 6.206 114.773 108.800 -0.389 0.000 2.432 426 G HA2 0.810 4.744 3.960 -0.043 0.000 0.331 426 G HA3 0.810 4.744 3.960 -0.043 0.000 0.331 426 G C -0.980 173.569 174.900 -0.584 0.000 1.170 426 G CA -0.442 44.293 45.100 -0.608 0.000 0.943 426 G HN 0.463 nan 8.290 nan 0.000 0.483 427 I N 0.638 121.152 120.570 -0.093 0.000 2.500 427 I HA 0.218 4.362 4.170 -0.043 0.000 0.286 427 I C 0.003 176.257 176.117 0.229 0.000 1.063 427 I CA -0.592 60.766 61.300 0.096 0.000 1.062 427 I CB 2.365 40.436 38.000 0.119 0.000 1.223 427 I HN 0.538 nan 8.210 nan 0.000 0.435 428 E N 7.478 127.883 120.200 0.342 0.000 2.366 428 E HA 0.240 4.564 4.350 -0.043 0.000 0.266 428 E C -0.930 175.770 176.600 0.166 0.000 1.015 428 E CA -0.001 56.571 56.400 0.287 0.000 0.906 428 E CB 0.706 30.615 29.700 0.349 0.000 0.979 428 E HN 0.528 nan 8.360 nan 0.000 0.443 429 M N 5.257 124.862 119.600 0.008 0.000 1.998 429 M HA 0.209 4.663 4.480 -0.043 0.000 0.289 429 M C -1.102 174.931 176.300 -0.446 0.000 0.886 429 M CA -0.707 54.529 55.300 -0.106 0.000 0.853 429 M CB 1.596 34.168 32.600 -0.046 0.000 1.462 429 M HN 0.213 nan 8.290 nan 0.000 0.375 430 V N 2.990 122.495 119.914 -0.681 0.000 2.555 430 V HA 0.078 4.172 4.120 -0.043 0.000 0.286 430 V C 0.478 176.023 176.094 -0.914 0.000 1.044 430 V CA -0.301 61.365 62.300 -1.056 0.000 1.026 430 V CB 0.387 31.055 31.823 -1.925 0.000 0.981 430 V HN 0.569 nan 8.190 nan 0.000 0.480 431 H N 3.281 122.015 119.070 -0.560 0.000 2.969 431 H HA 0.241 4.770 4.556 -0.044 0.000 0.269 431 H C -0.530 174.377 175.328 -0.701 0.000 1.223 431 H CA -0.459 55.269 56.048 -0.535 0.000 1.400 431 H CB 0.415 29.857 29.762 -0.532 0.000 1.500 431 H HN 0.587 nan 8.280 nan 0.000 0.486 432 D N 2.101 122.266 120.400 -0.393 0.000 2.392 432 D HA 0.233 4.847 4.640 -0.043 0.000 0.228 432 D C 0.867 177.087 176.300 -0.134 0.000 1.074 432 D CA -0.616 53.264 54.000 -0.201 0.000 0.838 432 D CB 0.883 41.715 40.800 0.053 0.000 1.067 432 D HN 0.688 nan 8.370 nan 0.000 0.511 433 G N 2.148 110.836 108.800 -0.187 0.000 3.863 433 G HA2 0.541 4.475 3.960 -0.043 0.000 0.290 433 G HA3 0.541 4.475 3.960 -0.043 0.000 0.290 433 G C 0.660 175.499 174.900 -0.101 0.000 1.018 433 G CA 0.077 45.075 45.100 -0.169 0.000 0.824 433 G HN 0.875 nan 8.290 nan 0.000 0.507 434 G N 1.022 109.795 108.800 -0.044 0.000 2.728 434 G HA2 -0.176 3.758 3.960 -0.043 0.000 0.294 434 G HA3 -0.176 3.758 3.960 -0.043 0.000 0.294 434 G C 0.730 175.590 174.900 -0.066 0.000 1.342 434 G CA 0.013 45.088 45.100 -0.041 0.000 0.866 434 G HN 0.808 nan 8.290 nan 0.000 0.534 435 K N -0.480 119.886 120.400 -0.058 0.000 2.486 435 K HA 0.186 4.480 4.320 -0.043 0.000 0.194 435 K C 1.175 177.766 176.600 -0.015 0.000 1.033 435 K CA 1.532 57.786 56.287 -0.054 0.000 1.004 435 K CB 0.264 32.734 32.500 -0.049 0.000 0.798 435 K HN 0.345 nan 8.250 nan 0.000 0.495 436 E N 0.981 121.174 120.200 -0.011 0.000 2.489 436 E HA 0.032 4.357 4.350 -0.043 0.000 0.193 436 E C 0.252 176.885 176.600 0.055 0.000 1.057 436 E CA 0.381 56.794 56.400 0.022 0.000 0.866 436 E CB 0.683 30.391 29.700 0.014 0.000 0.916 436 E HN 0.313 nan 8.360 nan 0.000 0.500 437 T N -0.728 113.831 114.554 0.009 0.000 2.654 437 T HA 0.342 4.666 4.350 -0.043 0.000 0.289 437 T C -1.131 173.498 174.700 -0.120 0.000 1.062 437 T CA -0.980 61.118 62.100 -0.003 0.000 1.041 437 T CB 0.606 69.395 68.868 -0.132 0.000 1.417 437 T HN 0.166 nan 8.240 nan 0.000 0.510 438 W N 1.578 122.590 121.300 -0.479 0.000 2.112 438 W HA 0.437 5.074 4.660 -0.038 0.000 0.349 438 W C -0.475 175.912 176.519 -0.220 0.000 1.289 438 W CA -0.372 56.642 57.345 -0.552 0.000 1.256 438 W CB -0.330 28.491 29.460 -1.065 0.000 1.148 438 W HN 0.619 nan 8.180 nan 0.000 0.590 439 H N 1.264 120.307 119.070 -0.045 0.000 3.013 439 H HA 0.332 4.862 4.556 -0.043 0.000 0.326 439 H C -1.199 174.142 175.328 0.023 0.000 0.973 439 H CA 0.030 55.991 56.048 -0.145 0.000 1.369 439 H CB 2.003 31.669 29.762 -0.159 0.000 1.598 439 H HN 0.518 nan 8.280 nan 0.000 0.518 440 S N 2.664 118.262 115.700 -0.170 0.000 3.121 440 S HA 0.906 5.350 4.470 -0.043 0.000 0.324 440 S C -1.601 172.911 174.600 -0.147 0.000 1.192 440 S CA 0.109 58.296 58.200 -0.021 0.000 0.937 440 S CB 1.693 64.961 63.200 0.113 0.000 1.336 440 S HN 0.824 nan 8.310 nan 0.000 0.664 441 A N -0.012 122.844 122.820 0.060 0.000 2.589 441 A HA 0.839 5.133 4.320 -0.043 0.000 0.296 441 A C -0.572 177.084 177.584 0.121 0.000 1.062 441 A CA -0.018 51.935 52.037 -0.140 0.000 0.686 441 A CB 0.776 19.678 19.000 -0.163 0.000 1.282 441 A HN 1.321 nan 8.150 nan 0.000 0.404 442 A N 0.264 123.082 122.820 -0.003 0.000 2.239 442 A HA 0.901 5.195 4.320 -0.043 0.000 0.303 442 A C 0.100 177.770 177.584 0.144 0.000 1.114 442 A CA -0.227 51.906 52.037 0.161 0.000 0.871 442 A CB 0.577 19.670 19.000 0.156 0.000 1.201 442 A HN 1.172 nan 8.150 nan 0.000 0.506 443 T N 0.607 115.265 114.554 0.173 0.000 3.031 443 T HA 0.597 4.921 4.350 -0.043 0.000 0.305 443 T C -0.543 174.229 174.700 0.121 0.000 0.985 443 T CA 0.170 62.382 62.100 0.188 0.000 1.008 443 T CB 1.220 70.227 68.868 0.231 0.000 1.005 443 T HN 1.139 nan 8.240 nan 0.000 0.444 444 A N 3.568 126.473 122.820 0.142 0.000 2.317 444 A HA 0.879 5.174 4.320 -0.043 0.000 0.327 444 A C -0.656 177.033 177.584 0.175 0.000 1.178 444 A CA -0.594 51.529 52.037 0.144 0.000 0.817 444 A CB 0.267 19.390 19.000 0.205 0.000 1.189 444 A HN 0.763 nan 8.150 nan 0.000 0.489 445 I N 1.737 122.374 120.570 0.112 0.000 2.436 445 I HA 0.387 4.531 4.170 -0.043 0.000 0.289 445 I C -1.179 174.945 176.117 0.012 0.000 1.010 445 I CA -0.001 61.387 61.300 0.147 0.000 1.098 445 I CB 1.535 39.631 38.000 0.161 0.000 1.266 445 I HN 0.609 nan 8.210 nan 0.000 0.434 446 Y N 4.357 124.692 120.300 0.058 0.000 2.376 446 Y HA 0.661 5.185 4.550 -0.042 0.000 0.340 446 Y C -0.215 175.612 175.900 -0.121 0.000 0.965 446 Y CA -0.418 57.712 58.100 0.049 0.000 1.078 446 Y CB 1.895 40.457 38.460 0.169 0.000 1.193 446 Y HN 0.505 nan 8.280 nan 0.000 0.452 447 c N 2.956 121.398 118.600 -0.264 0.000 2.889 447 c HA 0.464 5.009 4.570 -0.043 0.000 0.307 447 c C -0.507 172.898 174.090 -1.140 0.000 1.251 447 c CA -1.215 54.651 56.329 -0.771 0.000 1.593 447 c CB 1.733 43.960 42.510 -0.472 0.000 2.104 447 c HN 0.756 nan 8.230 nan 0.000 0.476 448 L N 3.855 124.145 121.223 -1.554 0.000 2.433 448 L HA 0.508 4.823 4.340 -0.043 0.000 0.275 448 L C -0.084 176.507 176.870 -0.465 0.000 1.128 448 L CA 1.022 55.234 54.840 -1.047 0.000 0.875 448 L CB -0.098 41.501 42.059 -0.767 0.000 1.171 448 L HN 0.789 nan 8.230 nan 0.000 0.463 449 M N 4.811 124.254 119.600 -0.261 0.000 2.265 449 M HA 0.673 5.128 4.480 -0.043 0.000 0.262 449 M C 0.063 176.332 176.300 -0.052 0.000 1.026 449 M CA -0.085 55.132 55.300 -0.138 0.000 0.987 449 M CB 1.240 33.757 32.600 -0.138 0.000 1.937 449 M HN 0.775 nan 8.290 nan 0.000 0.481 450 G N 2.979 111.763 108.800 -0.026 0.000 2.598 450 G HA2 -0.150 3.784 3.960 -0.043 0.000 0.244 450 G HA3 -0.150 3.784 3.960 -0.043 0.000 0.244 450 G C -0.507 174.416 174.900 0.038 0.000 1.302 450 G CA 0.016 45.119 45.100 0.005 0.000 0.903 450 G HN 1.720 nan 8.290 nan 0.000 0.575 451 S N -1.048 114.679 115.700 0.045 0.000 2.759 451 S HA 1.036 5.480 4.470 -0.043 0.000 0.310 451 S C 0.905 175.548 174.600 0.071 0.000 1.123 451 S CA 0.659 58.900 58.200 0.068 0.000 0.959 451 S CB 1.667 64.898 63.200 0.051 0.000 1.172 451 S HN 3.028 nan 8.310 nan 0.000 0.539 452 G N 0.234 109.084 108.800 0.083 0.000 2.464 452 G HA2 0.090 4.024 3.960 -0.043 0.000 0.216 452 G HA3 0.090 4.024 3.960 -0.043 0.000 0.216 452 G C -1.421 173.542 174.900 0.105 0.000 1.186 452 G CA -0.115 45.031 45.100 0.077 0.000 1.010 452 G HN 1.202 nan 8.290 nan 0.000 0.585 453 Q N -0.198 119.659 119.800 0.095 0.000 2.399 453 Q HA 0.709 5.024 4.340 -0.043 0.000 0.276 453 Q C -0.086 175.990 176.000 0.127 0.000 1.098 453 Q CA -1.058 54.813 55.803 0.114 0.000 0.827 453 Q CB 2.477 31.266 28.738 0.086 0.000 1.386 453 Q HN 1.243 nan 8.270 nan 0.000 0.443 454 L N 1.844 123.159 121.223 0.153 0.000 2.513 454 L HA -0.099 4.215 4.340 -0.043 0.000 0.272 454 L C 0.037 177.007 176.870 0.166 0.000 1.187 454 L CA -0.076 54.871 54.840 0.179 0.000 0.895 454 L CB 0.285 42.453 42.059 0.181 0.000 1.147 454 L HN 0.602 nan 8.230 nan 0.000 0.483 455 L N 5.090 126.430 121.223 0.195 0.000 2.388 455 L HA 0.238 4.552 4.340 -0.043 0.000 0.209 455 L C -0.178 176.892 176.870 0.333 0.000 1.061 455 L CA 0.769 55.717 54.840 0.181 0.000 0.834 455 L CB -0.336 41.768 42.059 0.075 0.000 1.029 455 L HN 0.615 nan 8.230 nan 0.000 0.473 456 W N 1.343 122.724 121.300 0.135 0.000 3.022 456 W HA 0.310 4.944 4.660 -0.044 0.000 0.335 456 W C -0.257 176.388 176.519 0.211 0.000 1.133 456 W CA -1.704 55.719 57.345 0.129 0.000 1.219 456 W CB 1.139 30.649 29.460 0.083 0.000 1.409 456 W HN 0.066 nan 8.180 nan 0.000 0.507 457 D N 0.888 121.353 120.400 0.108 0.000 2.451 457 D HA 0.477 5.091 4.640 -0.043 0.000 0.259 457 D C -0.763 175.528 176.300 -0.016 0.000 1.201 457 D CA -0.191 53.850 54.000 0.069 0.000 1.028 457 D CB 1.503 42.290 40.800 -0.023 0.000 1.095 457 D HN 0.104 nan 8.370 nan 0.000 0.539 458 T N -0.193 114.395 114.554 0.057 0.000 2.824 458 T HA 0.473 4.797 4.350 -0.043 0.000 0.282 458 T C -0.098 174.592 174.700 -0.016 0.000 0.993 458 T CA -0.767 61.350 62.100 0.028 0.000 0.967 458 T CB 1.470 70.435 68.868 0.161 0.000 0.960 458 T HN 0.476 nan 8.240 nan 0.000 0.441 459 V N 0.615 120.496 119.914 -0.056 0.000 2.919 459 V HA 0.736 4.830 4.120 -0.043 0.000 0.316 459 V C 1.167 177.262 176.094 0.002 0.000 1.077 459 V CA -0.447 61.834 62.300 -0.032 0.000 0.977 459 V CB 1.390 33.174 31.823 -0.065 0.000 1.039 459 V HN 0.940 nan 8.190 nan 0.000 0.441 460 T N -1.545 113.031 114.554 0.036 0.000 3.035 460 T HA 0.288 4.612 4.350 -0.043 0.000 0.259 460 T C 1.657 176.387 174.700 0.050 0.000 1.078 460 T CA 1.469 63.619 62.100 0.083 0.000 1.132 460 T CB -0.152 68.839 68.868 0.205 0.000 0.900 460 T HN 2.519 nan 8.240 nan 0.000 0.480 461 G N 0.635 109.450 108.800 0.024 0.000 2.179 461 G HA2 -0.229 3.706 3.960 -0.043 0.000 0.260 461 G HA3 -0.229 3.706 3.960 -0.043 0.000 0.260 461 G C 0.101 174.996 174.900 -0.007 0.000 0.977 461 G CA 0.091 45.186 45.100 -0.008 0.000 0.641 461 G HN 0.767 nan 8.290 nan 0.000 0.533 462 V N 1.556 121.486 119.914 0.027 0.000 2.465 462 V HA 0.534 4.629 4.120 -0.043 0.000 0.279 462 V C -0.013 176.093 176.094 0.019 0.000 1.045 462 V CA -0.286 62.015 62.300 0.001 0.000 0.938 462 V CB 1.804 33.586 31.823 -0.068 0.000 0.986 462 V HN 0.367 nan 8.190 nan 0.000 0.467 463 D N 4.467 124.877 120.400 0.016 0.000 2.303 463 D HA 0.346 4.960 4.640 -0.043 0.000 0.236 463 D C 0.580 176.912 176.300 0.053 0.000 1.068 463 D CA -0.472 53.541 54.000 0.022 0.000 0.830 463 D CB 1.722 42.533 40.800 0.018 0.000 1.109 463 D HN 0.459 nan 8.370 nan 0.000 0.496 464 M N 2.542 122.154 119.600 0.020 0.000 2.619 464 M HA 0.051 4.505 4.480 -0.043 0.000 0.251 464 M C 1.674 178.030 176.300 0.094 0.000 1.106 464 M CA 0.243 55.560 55.300 0.029 0.000 1.086 464 M CB 0.261 32.709 32.600 -0.253 0.000 1.465 464 M HN 0.489 nan 8.290 nan 0.000 0.506 465 A N 0.563 123.421 122.820 0.062 0.000 2.119 465 A HA 0.139 4.434 4.320 -0.043 0.000 0.216 465 A C 1.234 178.879 177.584 0.101 0.000 1.152 465 A CA 0.442 52.521 52.037 0.071 0.000 0.708 465 A CB -0.213 18.810 19.000 0.038 0.000 0.805 465 A HN 0.344 nan 8.150 nan 0.000 0.460 466 L N 0.000 121.287 121.223 0.106 0.000 2.949 466 L HA 0.000 4.314 4.340 -0.043 0.000 0.249 466 L CA 0.000 54.889 54.840 0.082 0.000 0.813 466 L CB 0.000 42.090 42.059 0.053 0.000 0.961 466 L HN 0.000 nan 8.230 nan 0.000 0.502