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 3flr_1_A DATA FIRST_RESID 1 DATA SEQUENCE AVDIRDVKIS FPGTQNPKFP HLRFMQTLPA VRQLTVcQRI KPFHRNTGYI DATA SEQUENCE FSCATSNQDN QFITSMYVKS DGTLNLGLQV NASSNKYISc PIEIELGQWY DATA SEQUENCE HVcHVWSGVD GRMAVYANGS PcGTMENVGK GHQISAGGTV VIGQEQDKIG DATA SEQUENCE GGFEEQESWS GELSDLQVWD EALTTHQVST VAScNGIRPR GNVISWMEDS DATA SEQUENCE FVADDGVIVG ISHMcSL 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.582 177.584 -0.003 0.000 1.274 1 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 1 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 2 V N 1.171 121.081 119.914 -0.007 0.000 3.032 2 V HA 0.207 4.327 4.120 0.001 0.000 0.307 2 V C 0.611 176.701 176.094 -0.007 0.000 1.097 2 V CA 0.768 63.059 62.300 -0.015 0.000 1.191 2 V CB 0.715 32.522 31.823 -0.026 0.000 0.964 2 V HN 0.945 nan 8.190 nan 0.000 0.494 3 D N 1.501 121.899 120.400 -0.005 0.000 2.264 3 D HA 0.184 4.824 4.640 0.001 0.000 0.249 3 D C 1.016 177.333 176.300 0.027 0.000 1.070 3 D CA -0.298 53.708 54.000 0.011 0.000 0.912 3 D CB 0.945 41.754 40.800 0.015 0.000 1.193 3 D HN 0.494 nan 8.370 nan 0.000 0.427 4 I N 2.842 123.431 120.570 0.030 0.000 2.399 4 I HA -0.271 3.900 4.170 0.001 0.000 0.254 4 I C 1.594 177.778 176.117 0.112 0.000 1.146 4 I CA 1.233 62.555 61.300 0.036 0.000 1.412 4 I CB 0.075 38.080 38.000 0.009 0.000 1.076 4 I HN 0.448 nan 8.210 nan 0.000 0.432 5 R N 0.174 120.762 120.500 0.146 0.000 2.276 5 R HA -0.060 4.280 4.340 0.001 0.000 0.203 5 R C 0.817 177.261 176.300 0.240 0.000 1.017 5 R CA 0.714 56.977 56.100 0.272 0.000 1.010 5 R CB -0.150 30.255 30.300 0.173 0.000 0.900 5 R HN 0.380 nan 8.270 nan 0.000 0.469 6 D N 0.317 120.791 120.400 0.124 0.000 2.328 6 D HA 0.038 4.679 4.640 0.001 0.000 0.221 6 D C 0.033 176.387 176.300 0.090 0.000 1.072 6 D CA 0.227 54.247 54.000 0.033 0.000 0.850 6 D CB 0.426 41.191 40.800 -0.058 0.000 0.922 6 D HN -0.101 nan 8.370 nan 0.000 0.516 7 V N 1.806 121.863 119.914 0.238 0.000 2.715 7 V HA 0.080 4.200 4.120 0.001 0.000 0.299 7 V C 0.592 176.956 176.094 0.449 0.000 1.054 7 V CA 0.058 62.517 62.300 0.266 0.000 1.077 7 V CB 1.096 33.040 31.823 0.203 0.000 0.972 7 V HN 0.126 nan 8.190 nan 0.000 0.484 8 K N 4.535 125.135 120.400 0.333 0.000 2.443 8 K HA 0.726 5.047 4.320 0.001 0.000 0.251 8 K C -1.625 175.168 176.600 0.322 0.000 0.972 8 K CA -0.953 55.559 56.287 0.374 0.000 0.833 8 K CB 2.317 35.022 32.500 0.342 0.000 1.317 8 K HN 0.330 nan 8.250 nan 0.000 0.441 9 I N 1.332 122.073 120.570 0.284 0.000 2.569 9 I HA 0.277 4.448 4.170 0.001 0.000 0.296 9 I C -0.602 175.445 176.117 -0.117 0.000 1.028 9 I CA -0.721 60.609 61.300 0.050 0.000 1.082 9 I CB 1.895 39.892 38.000 -0.005 0.000 1.264 9 I HN 0.688 nan 8.210 nan 0.000 0.429 10 S N 5.112 120.659 115.700 -0.256 0.000 2.454 10 S HA 0.593 5.064 4.470 0.001 0.000 0.306 10 S C -0.727 173.619 174.600 -0.424 0.000 1.100 10 S CA -0.345 57.733 58.200 -0.204 0.000 1.087 10 S CB 0.725 63.921 63.200 -0.006 0.000 1.019 10 S HN 0.263 nan 8.310 nan 0.000 0.480 11 F N 4.186 124.164 119.950 0.047 0.000 2.291 11 F HA 0.352 4.880 4.527 0.000 0.000 0.368 11 F C -1.689 174.147 175.800 0.060 0.000 1.085 11 F CA -2.019 56.020 58.000 0.064 0.000 1.165 11 F CB 0.843 39.903 39.000 0.100 0.000 1.429 11 F HN 0.420 nan 8.300 nan 0.000 0.503 12 P HA -0.062 nan 4.420 nan 0.000 0.216 12 P C 0.323 177.723 177.300 0.168 0.000 1.157 12 P CA 1.503 64.705 63.100 0.171 0.000 0.880 12 P CB 0.258 32.016 31.700 0.096 0.000 0.791 13 G N -3.392 105.495 108.800 0.146 0.000 2.301 13 G HA2 0.194 4.155 3.960 0.001 0.000 0.290 13 G HA3 0.194 4.155 3.960 0.001 0.000 0.290 13 G C -1.111 173.813 174.900 0.040 0.000 1.669 13 G CA -0.823 44.337 45.100 0.100 0.000 0.945 13 G HN -0.113 nan 8.290 nan 0.000 0.710 14 T N 0.720 115.274 114.554 -0.000 0.000 2.907 14 T HA 0.728 5.078 4.350 0.001 0.000 0.284 14 T C 0.030 174.622 174.700 -0.180 0.000 1.004 14 T CA -0.164 61.864 62.100 -0.121 0.000 1.063 14 T CB 1.661 70.460 68.868 -0.115 0.000 0.992 14 T HN 0.802 nan 8.240 nan 0.000 0.483 15 Q N 2.613 122.224 119.800 -0.314 0.000 2.686 15 Q HA 0.096 4.436 4.340 0.001 0.000 0.222 15 Q C -1.034 174.771 176.000 -0.324 0.000 0.777 15 Q CA -0.574 55.083 55.803 -0.243 0.000 1.018 15 Q CB 0.705 29.369 28.738 -0.123 0.000 1.563 15 Q HN 0.645 nan 8.270 nan 0.000 0.479 16 N N 4.695 123.184 118.700 -0.353 0.000 2.052 16 N HA -0.079 4.661 4.740 0.001 0.000 0.283 16 N C -1.661 173.817 175.510 -0.054 0.000 1.272 16 N CA 0.325 53.269 53.050 -0.177 0.000 0.810 16 N CB 0.857 39.398 38.487 0.090 0.000 1.042 16 N HN 0.541 nan 8.380 nan 0.000 0.483 17 P HA 0.109 nan 4.420 nan 0.000 0.258 17 P C -0.304 177.094 177.300 0.164 0.000 1.416 17 P CA 0.201 63.418 63.100 0.196 0.000 0.927 17 P CB 0.212 32.030 31.700 0.196 0.000 1.444 18 K N 0.967 121.294 120.400 -0.121 0.000 2.262 18 K HA 0.302 4.622 4.320 0.001 0.000 0.282 18 K C -1.097 175.332 176.600 -0.285 0.000 1.066 18 K CA -0.567 55.691 56.287 -0.050 0.000 0.901 18 K CB 0.245 32.724 32.500 -0.035 0.000 1.089 18 K HN -0.122 nan 8.250 nan 0.000 0.476 19 F N 6.314 126.385 119.950 0.202 0.000 2.531 19 F HA 0.234 4.761 4.527 0.000 0.000 0.333 19 F C -1.964 174.008 175.800 0.287 0.000 1.292 19 F CA -2.231 55.892 58.000 0.203 0.000 1.184 19 F CB 1.030 40.183 39.000 0.255 0.000 1.426 19 F HN 0.388 nan 8.300 nan 0.000 0.559 20 P HA -0.025 nan 4.420 nan 0.000 0.260 20 P C -0.520 177.081 177.300 0.502 0.000 1.172 20 P CA 1.082 64.395 63.100 0.355 0.000 0.760 20 P CB 0.692 32.554 31.700 0.270 0.000 0.773 21 H N 1.820 121.078 119.070 0.314 0.000 2.887 21 H HA 0.517 5.073 4.556 0.001 0.000 0.290 21 H C -1.817 173.684 175.328 0.289 0.000 1.429 21 H CA -0.994 55.239 56.048 0.309 0.000 1.137 21 H CB 0.363 30.105 29.762 -0.035 0.000 1.824 21 H HN 0.226 nan 8.280 nan 0.000 0.520 22 L N 0.997 122.318 121.223 0.164 0.000 2.381 22 L HA 0.610 4.950 4.340 0.001 0.000 0.268 22 L C -0.087 176.851 176.870 0.114 0.000 0.997 22 L CA -0.816 54.029 54.840 0.008 0.000 0.818 22 L CB 2.588 44.562 42.059 -0.142 0.000 1.310 22 L HN 0.534 nan 8.230 nan 0.000 0.416 23 R N 2.187 122.740 120.500 0.088 0.000 2.483 23 R HA 0.437 4.777 4.340 0.001 0.000 0.303 23 R C -1.450 174.915 176.300 0.107 0.000 0.987 23 R CA -0.602 55.604 56.100 0.177 0.000 0.881 23 R CB 1.317 31.769 30.300 0.253 0.000 1.177 23 R HN 0.349 nan 8.270 nan 0.000 0.451 24 F N 4.027 124.065 119.950 0.147 0.000 2.518 24 F HA 0.032 4.559 4.527 0.000 0.000 0.359 24 F C 1.996 177.864 175.800 0.114 0.000 1.118 24 F CA -0.052 58.047 58.000 0.166 0.000 1.287 24 F CB 0.664 39.736 39.000 0.121 0.000 1.132 24 F HN 0.407 nan 8.300 nan 0.000 0.587 25 M N 0.473 120.217 119.600 0.239 0.000 2.086 25 M HA -0.130 4.350 4.480 0.001 0.000 0.261 25 M C 0.812 177.193 176.300 0.135 0.000 1.067 25 M CA 1.565 56.949 55.300 0.140 0.000 1.116 25 M CB -0.713 31.935 32.600 0.080 0.000 1.348 25 M HN 0.566 nan 8.290 nan 0.000 0.407 26 Q N 0.847 120.742 119.800 0.159 0.000 2.259 26 Q HA 0.180 4.520 4.340 0.001 0.000 0.246 26 Q C -0.330 175.731 176.000 0.101 0.000 0.920 26 Q CA -0.283 55.584 55.803 0.106 0.000 0.895 26 Q CB 1.333 30.123 28.738 0.087 0.000 1.220 26 Q HN 0.372 nan 8.270 nan 0.000 0.439 27 T N -0.328 114.264 114.554 0.063 0.000 2.918 27 T HA 0.480 4.831 4.350 0.001 0.000 0.283 27 T C 0.292 175.006 174.700 0.023 0.000 1.001 27 T CA -0.850 61.277 62.100 0.045 0.000 1.041 27 T CB 0.587 69.477 68.868 0.036 0.000 1.028 27 T HN 0.404 nan 8.240 nan 0.000 0.511 28 L N 3.120 124.348 121.223 0.008 0.000 2.426 28 L HA 0.329 4.669 4.340 0.001 0.000 0.271 28 L C -1.466 175.408 176.870 0.007 0.000 1.169 28 L CA -1.955 52.884 54.840 -0.001 0.000 0.836 28 L CB 0.147 42.203 42.059 -0.005 0.000 1.112 28 L HN 0.537 nan 8.230 nan 0.000 0.465 29 P HA 0.104 nan 4.420 nan 0.000 0.286 29 P C -0.938 176.370 177.300 0.013 0.000 1.293 29 P CA -0.561 62.544 63.100 0.009 0.000 0.770 29 P CB 0.588 32.292 31.700 0.007 0.000 1.206 30 A N -0.065 122.762 122.820 0.013 0.000 2.409 30 A HA 0.503 4.824 4.320 0.001 0.000 0.262 30 A C 0.254 177.851 177.584 0.021 0.000 1.113 30 A CA -0.231 51.815 52.037 0.015 0.000 0.790 30 A CB -0.431 18.574 19.000 0.007 0.000 1.046 30 A HN 0.436 nan 8.150 nan 0.000 0.496 31 V N 0.790 120.729 119.914 0.041 0.000 3.007 31 V HA 0.818 4.938 4.120 0.001 0.000 0.311 31 V C 0.197 176.354 176.094 0.105 0.000 1.120 31 V CA -0.661 61.675 62.300 0.060 0.000 0.980 31 V CB 1.864 33.728 31.823 0.067 0.000 1.033 31 V HN 1.060 nan 8.190 nan 0.000 0.429 32 R N 1.011 121.545 120.500 0.056 0.000 2.509 32 R HA 0.553 4.894 4.340 0.001 0.000 0.297 32 R C 0.159 176.320 176.300 -0.231 0.000 0.951 32 R CA -0.459 55.638 56.100 -0.007 0.000 1.103 32 R CB 0.644 30.908 30.300 -0.060 0.000 1.283 32 R HN 0.791 nan 8.270 nan 0.000 0.534 33 Q N 0.634 120.379 119.800 -0.091 0.000 2.456 33 Q HA 0.574 4.915 4.340 0.001 0.000 0.284 33 Q C -2.031 174.026 176.000 0.094 0.000 1.061 33 Q CA -1.152 54.564 55.803 -0.145 0.000 0.799 33 Q CB 2.889 31.551 28.738 -0.126 0.000 1.445 33 Q HN 0.042 nan 8.270 nan 0.000 0.411 34 L N 0.313 121.640 121.223 0.173 0.000 2.666 34 L HA 0.432 4.773 4.340 0.001 0.000 0.259 34 L C -1.686 175.280 176.870 0.160 0.000 0.919 34 L CA 0.181 55.098 54.840 0.128 0.000 0.927 34 L CB 2.728 44.772 42.059 -0.024 0.000 1.423 34 L HN 0.643 nan 8.230 nan 0.000 0.426 35 T N 3.376 118.007 114.554 0.129 0.000 2.840 35 T HA 0.713 5.064 4.350 0.001 0.000 0.287 35 T C -1.073 173.707 174.700 0.134 0.000 0.991 35 T CA -0.440 61.765 62.100 0.176 0.000 0.964 35 T CB 1.541 70.515 68.868 0.177 0.000 0.954 35 T HN 0.259 nan 8.240 nan 0.000 0.438 36 V N 3.167 123.111 119.914 0.050 0.000 2.407 36 V HA 0.504 4.624 4.120 0.001 0.000 0.291 36 V C -0.194 175.899 176.094 -0.002 0.000 1.018 36 V CA -0.742 61.476 62.300 -0.136 0.000 0.842 36 V CB 1.168 32.679 31.823 -0.520 0.000 0.996 36 V HN 1.041 nan 8.190 nan 0.000 0.426 37 c N 4.973 123.581 118.600 0.013 0.000 2.614 37 c HA 1.000 5.571 4.570 0.001 0.000 0.320 37 c C -0.450 173.546 174.090 -0.156 0.000 1.200 37 c CA -0.564 55.754 56.329 -0.018 0.000 1.700 37 c CB 1.804 44.422 42.510 0.180 0.000 2.275 37 c HN 0.961 nan 8.230 nan 0.000 0.492 38 Q N 0.798 120.392 119.800 -0.343 0.000 2.791 38 Q HA 0.359 4.699 4.340 0.001 0.000 0.280 38 Q C -2.056 173.747 176.000 -0.329 0.000 0.928 38 Q CA -0.659 54.955 55.803 -0.315 0.000 0.819 38 Q CB 0.955 29.538 28.738 -0.258 0.000 1.552 38 Q HN 0.817 nan 8.270 nan 0.000 0.410 39 R N 1.415 121.831 120.500 -0.140 0.000 2.312 39 R HA 0.738 5.078 4.340 0.001 0.000 0.311 39 R C 0.031 176.528 176.300 0.330 0.000 1.004 39 R CA -0.310 55.866 56.100 0.126 0.000 0.902 39 R CB 0.853 31.238 30.300 0.143 0.000 1.073 39 R HN 0.663 nan 8.270 nan 0.000 0.457 40 I N -1.503 119.273 120.570 0.344 0.000 2.730 40 I HA 0.492 4.662 4.170 0.001 0.000 0.298 40 I C -0.915 175.212 176.117 0.017 0.000 1.089 40 I CA -0.961 60.458 61.300 0.198 0.000 1.041 40 I CB 2.381 40.444 38.000 0.104 0.000 1.235 40 I HN 0.429 nan 8.210 nan 0.000 0.423 41 K N 6.820 127.011 120.400 -0.348 0.000 2.530 41 K HA 0.496 4.817 4.320 0.001 0.000 0.230 41 K C -2.709 173.669 176.600 -0.370 0.000 1.002 41 K CA -1.813 54.141 56.287 -0.554 0.000 1.014 41 K CB 1.432 33.202 32.500 -1.217 0.000 1.286 41 K HN 0.443 nan 8.250 nan 0.000 0.480 42 P HA 0.003 nan 4.420 nan 0.000 0.271 42 P C -0.267 176.912 177.300 -0.202 0.000 1.216 42 P CA -0.241 62.704 63.100 -0.258 0.000 0.776 42 P CB 0.570 32.237 31.700 -0.055 0.000 0.881 43 F N 0.473 120.091 119.950 -0.554 0.000 2.490 43 F HA 0.109 4.637 4.527 0.001 0.000 0.280 43 F C 1.568 177.208 175.800 -0.267 0.000 1.030 43 F CA 0.588 58.368 58.000 -0.367 0.000 1.367 43 F CB -1.278 37.515 39.000 -0.346 0.000 1.131 43 F HN 0.415 nan 8.300 nan 0.000 0.632 44 H N -2.314 116.739 119.070 -0.028 0.000 2.525 44 H HA 0.513 5.069 4.556 0.001 0.000 0.340 44 H C 1.023 176.338 175.328 -0.021 0.000 1.168 44 H CA -0.848 55.178 56.048 -0.037 0.000 1.247 44 H CB 0.984 30.711 29.762 -0.058 0.000 1.568 44 H HN -0.073 nan 8.280 nan 0.000 0.536 45 R N 0.580 121.189 120.500 0.181 0.000 2.254 45 R HA 0.029 4.369 4.340 0.001 0.000 0.195 45 R C -0.281 176.143 176.300 0.208 0.000 0.957 45 R CA -0.116 56.068 56.100 0.140 0.000 1.024 45 R CB 0.070 30.419 30.300 0.083 0.000 0.952 45 R HN 0.865 nan 8.270 nan 0.000 0.484 46 N N 0.265 119.105 118.700 0.233 0.000 2.483 46 N HA 0.003 4.744 4.740 0.001 0.000 0.269 46 N C -0.739 174.894 175.510 0.206 0.000 1.209 46 N CA -0.198 52.928 53.050 0.126 0.000 0.969 46 N CB 0.552 39.022 38.487 -0.029 0.000 1.173 46 N HN -0.237 nan 8.380 nan 0.000 0.475 47 T N -0.046 114.561 114.554 0.088 0.000 2.933 47 T HA 0.344 4.694 4.350 0.001 0.000 0.306 47 T C 0.529 175.274 174.700 0.075 0.000 1.045 47 T CA 0.204 62.358 62.100 0.091 0.000 1.143 47 T CB 0.079 68.908 68.868 -0.065 0.000 1.003 47 T HN 0.698 nan 8.240 nan 0.000 0.540 48 G N 1.805 110.691 108.800 0.143 0.000 2.706 48 G HA2 0.560 4.520 3.960 0.001 0.000 0.297 48 G HA3 0.560 4.520 3.960 0.001 0.000 0.297 48 G C -1.866 173.047 174.900 0.021 0.000 1.403 48 G CA -0.789 44.459 45.100 0.247 0.000 0.954 48 G HN 0.577 nan 8.290 nan 0.000 0.500 49 Y N 1.175 121.587 120.300 0.187 0.000 2.323 49 Y HA 0.465 5.015 4.550 0.000 0.000 0.331 49 Y C 1.282 177.128 175.900 -0.089 0.000 1.092 49 Y CA -0.624 57.492 58.100 0.028 0.000 1.150 49 Y CB 1.838 40.302 38.460 0.006 0.000 1.200 49 Y HN 0.373 nan 8.280 nan 0.000 0.472 50 I N 0.866 121.366 120.570 -0.117 0.000 2.726 50 I HA 0.004 4.174 4.170 0.001 0.000 0.243 50 I C -0.022 176.032 176.117 -0.105 0.000 1.082 50 I CA 0.287 61.392 61.300 -0.324 0.000 1.447 50 I CB 0.262 37.908 38.000 -0.589 0.000 1.250 50 I HN 0.360 nan 8.210 nan 0.000 0.453 51 F N 1.891 121.743 119.950 -0.164 0.000 2.404 51 F HA 0.415 4.942 4.527 0.001 0.000 0.354 51 F C 0.195 176.000 175.800 0.008 0.000 1.122 51 F CA -0.385 57.579 58.000 -0.060 0.000 1.080 51 F CB 1.153 40.131 39.000 -0.036 0.000 1.131 51 F HN -0.236 nan 8.300 nan 0.000 0.471 52 S N 6.390 121.927 115.700 -0.272 0.000 2.596 52 S HA 0.470 4.941 4.470 0.001 0.000 0.318 52 S C -1.255 173.217 174.600 -0.214 0.000 1.097 52 S CA -0.549 57.565 58.200 -0.145 0.000 1.080 52 S CB 0.649 63.789 63.200 -0.101 0.000 0.991 52 S HN 0.804 nan 8.310 nan 0.000 0.471 53 C N 5.539 124.808 119.300 -0.051 0.000 2.319 53 C HA 0.906 5.366 4.460 0.001 0.000 0.323 53 C C 0.094 175.088 174.990 0.007 0.000 1.277 53 C CA -0.142 58.857 59.018 -0.031 0.000 1.517 53 C CB -0.618 27.176 27.740 0.089 0.000 2.206 53 C HN 1.005 nan 8.230 nan 0.000 0.486 54 A N 4.548 127.363 122.820 -0.010 0.000 2.414 54 A HA 0.891 5.211 4.320 0.001 0.000 0.306 54 A C -0.048 177.539 177.584 0.004 0.000 1.054 54 A CA -0.221 51.813 52.037 -0.005 0.000 0.724 54 A CB 1.503 20.490 19.000 -0.022 0.000 1.267 54 A HN 1.070 nan 8.150 nan 0.000 0.418 55 T N -1.432 113.128 114.554 0.010 0.000 2.949 55 T HA 0.499 4.850 4.350 0.001 0.000 0.287 55 T C 1.215 175.916 174.700 0.002 0.000 1.034 55 T CA 0.161 62.269 62.100 0.013 0.000 1.018 55 T CB 1.119 70.004 68.868 0.028 0.000 1.135 55 T HN 1.281 nan 8.240 nan 0.000 0.532 56 S N 0.809 116.510 115.700 0.002 0.000 2.488 56 S HA -0.159 4.311 4.470 0.001 0.000 0.246 56 S C 1.110 175.706 174.600 -0.006 0.000 0.992 56 S CA 1.096 59.293 58.200 -0.005 0.000 0.963 56 S CB -0.787 62.412 63.200 -0.002 0.000 0.754 56 S HN 0.926 nan 8.310 nan 0.000 0.519 57 N N -0.349 118.351 118.700 0.001 0.000 2.167 57 N HA 0.169 4.909 4.740 0.001 0.000 0.234 57 N C -0.381 175.130 175.510 0.002 0.000 1.312 57 N CA -0.225 52.825 53.050 0.001 0.000 0.861 57 N CB 0.426 38.919 38.487 0.009 0.000 1.217 57 N HN 0.388 nan 8.380 nan 0.000 0.504 58 Q N 1.732 121.532 119.800 -0.000 0.000 3.068 58 Q HA 0.108 4.448 4.340 0.001 0.000 0.209 58 Q C -0.658 175.332 176.000 -0.016 0.000 0.802 58 Q CA -0.281 55.519 55.803 -0.005 0.000 0.848 58 Q CB 0.487 29.238 28.738 0.020 0.000 1.459 58 Q HN 0.179 nan 8.270 nan 0.000 0.455 59 D N 1.260 121.638 120.400 -0.037 0.000 2.371 59 D HA -0.053 4.587 4.640 0.001 0.000 0.221 59 D C -0.393 175.868 176.300 -0.065 0.000 0.986 59 D CA 0.320 54.290 54.000 -0.050 0.000 0.899 59 D CB 0.343 41.104 40.800 -0.065 0.000 0.902 59 D HN 0.339 nan 8.370 nan 0.000 0.530 60 N N 0.531 119.190 118.700 -0.069 0.000 2.699 60 N HA 0.078 4.819 4.740 0.001 0.000 0.317 60 N C 0.959 176.417 175.510 -0.086 0.000 1.661 60 N CA -0.290 52.701 53.050 -0.098 0.000 0.979 60 N CB 0.987 39.402 38.487 -0.120 0.000 1.329 60 N HN 0.042 nan 8.380 nan 0.000 0.497 61 Q N -0.380 119.406 119.800 -0.023 0.000 2.049 61 Q HA 0.090 4.430 4.340 0.001 0.000 0.198 61 Q C -0.368 175.660 176.000 0.047 0.000 0.971 61 Q CA 1.009 56.832 55.803 0.033 0.000 0.833 61 Q CB 0.320 29.119 28.738 0.102 0.000 0.896 61 Q HN 0.406 nan 8.270 nan 0.000 0.434 62 F N -0.112 119.766 119.950 -0.121 0.000 2.651 62 F HA 0.385 4.912 4.527 0.001 0.000 0.329 62 F C -1.720 174.043 175.800 -0.061 0.000 1.186 62 F CA -0.769 57.145 58.000 -0.143 0.000 1.046 62 F CB 1.126 40.072 39.000 -0.090 0.000 1.296 62 F HN -0.187 nan 8.300 nan 0.000 0.497 63 I N 5.024 125.393 120.570 -0.335 0.000 2.534 63 I HA 0.322 4.492 4.170 0.001 0.000 0.286 63 I C -0.530 175.447 176.117 -0.233 0.000 1.094 63 I CA -0.825 60.394 61.300 -0.135 0.000 1.055 63 I CB 2.246 40.165 38.000 -0.134 0.000 1.225 63 I HN 0.601 nan 8.210 nan 0.000 0.435 64 T N 1.976 116.439 114.554 -0.151 0.000 2.882 64 T HA 0.766 5.116 4.350 0.001 0.000 0.287 64 T C 0.063 174.672 174.700 -0.151 0.000 0.992 64 T CA -0.506 61.359 62.100 -0.391 0.000 1.076 64 T CB 1.640 70.078 68.868 -0.718 0.000 0.961 64 T HN 0.716 nan 8.240 nan 0.000 0.490 65 S N 2.161 117.771 115.700 -0.152 0.000 2.638 65 S HA 0.838 5.309 4.470 0.001 0.000 0.274 65 S C -0.795 173.824 174.600 0.032 0.000 1.157 65 S CA -1.193 56.941 58.200 -0.109 0.000 0.826 65 S CB 1.678 64.709 63.200 -0.281 0.000 1.139 65 S HN 1.319 nan 8.310 nan 0.000 0.474 66 M N -0.136 119.530 119.600 0.110 0.000 2.682 66 M HA 0.871 5.351 4.480 0.001 0.000 0.272 66 M C -2.163 174.305 176.300 0.279 0.000 1.232 66 M CA -1.001 54.410 55.300 0.185 0.000 0.849 66 M CB 1.947 34.599 32.600 0.087 0.000 1.695 66 M HN 1.165 nan 8.290 nan 0.000 0.481 67 Y N -1.432 118.926 120.300 0.097 0.000 2.521 67 Y HA 0.738 5.289 4.550 0.001 0.000 0.326 67 Y C -2.462 173.434 175.900 -0.008 0.000 1.176 67 Y CA -1.334 56.788 58.100 0.036 0.000 1.079 67 Y CB 0.624 39.059 38.460 -0.043 0.000 1.341 67 Y HN 0.628 nan 8.280 nan 0.000 0.456 68 V N 4.506 124.484 119.914 0.108 0.000 2.532 68 V HA 0.506 4.626 4.120 0.001 0.000 0.295 68 V C -0.096 176.071 176.094 0.123 0.000 1.041 68 V CA -0.915 61.385 62.300 0.000 0.000 0.926 68 V CB 1.454 33.272 31.823 -0.008 0.000 0.992 68 V HN 0.873 nan 8.190 nan 0.000 0.457 69 K N 1.573 122.010 120.400 0.062 0.000 2.177 69 K HA 0.470 4.790 4.320 0.001 0.000 0.238 69 K C 1.348 177.974 176.600 0.044 0.000 1.015 69 K CA 0.099 56.448 56.287 0.103 0.000 0.922 69 K CB 1.048 33.618 32.500 0.116 0.000 1.127 69 K HN 0.550 nan 8.250 nan 0.000 0.469 70 S N 0.506 116.227 115.700 0.036 0.000 2.378 70 S HA -0.291 4.180 4.470 0.001 0.000 0.229 70 S C 1.363 175.970 174.600 0.012 0.000 1.052 70 S CA 1.966 60.177 58.200 0.019 0.000 1.084 70 S CB -1.085 62.122 63.200 0.012 0.000 0.950 70 S HN 0.886 nan 8.310 nan 0.000 0.440 71 D N 1.035 121.440 120.400 0.009 0.000 2.378 71 D HA 0.230 4.870 4.640 0.001 0.000 0.227 71 D C 1.366 177.666 176.300 0.000 0.000 1.012 71 D CA 0.731 54.733 54.000 0.004 0.000 0.905 71 D CB -0.983 39.818 40.800 0.002 0.000 0.895 71 D HN 0.829 nan 8.370 nan 0.000 0.532 72 G N -0.873 107.925 108.800 -0.003 0.000 2.141 72 G HA2 -0.261 3.699 3.960 0.001 0.000 0.242 72 G HA3 -0.261 3.699 3.960 0.001 0.000 0.242 72 G C 0.306 175.181 174.900 -0.041 0.000 0.982 72 G CA 0.271 45.363 45.100 -0.014 0.000 0.662 72 G HN 0.467 nan 8.290 nan 0.000 0.527 73 T N 1.071 115.598 114.554 -0.046 0.000 2.884 73 T HA 0.463 4.813 4.350 0.001 0.000 0.298 73 T C 0.403 175.020 174.700 -0.138 0.000 0.998 73 T CA -0.073 61.981 62.100 -0.076 0.000 1.124 73 T CB 1.849 70.679 68.868 -0.064 0.000 0.931 73 T HN 0.553 nan 8.240 nan 0.000 0.531 74 L N 4.386 125.515 121.223 -0.157 0.000 2.331 74 L HA 0.361 4.701 4.340 0.001 0.000 0.278 74 L C -0.035 176.688 176.870 -0.244 0.000 1.106 74 L CA 0.152 54.867 54.840 -0.207 0.000 0.824 74 L CB 0.358 42.302 42.059 -0.192 0.000 1.142 74 L HN 0.512 nan 8.230 nan 0.000 0.443 75 N N 5.958 124.438 118.700 -0.367 0.000 2.491 75 N HA 0.383 5.124 4.740 0.001 0.000 0.274 75 N C -1.469 173.960 175.510 -0.136 0.000 1.023 75 N CA -0.380 52.435 53.050 -0.391 0.000 0.902 75 N CB 1.771 39.607 38.487 -1.085 0.000 1.267 75 N HN 0.526 nan 8.380 nan 0.000 0.503 76 L N 1.404 122.619 121.223 -0.014 0.000 2.282 76 L HA 0.629 4.970 4.340 0.001 0.000 0.288 76 L C 1.039 177.923 176.870 0.022 0.000 1.033 76 L CA -0.769 54.087 54.840 0.027 0.000 0.807 76 L CB 1.636 43.607 42.059 -0.148 0.000 1.209 76 L HN 0.390 nan 8.230 nan 0.000 0.423 77 G N 2.761 111.516 108.800 -0.074 0.000 2.473 77 G HA2 0.718 4.678 3.960 0.001 0.000 0.321 77 G HA3 0.718 4.678 3.960 0.001 0.000 0.321 77 G C -1.827 172.904 174.900 -0.281 0.000 1.200 77 G CA -0.437 44.285 45.100 -0.630 0.000 0.963 77 G HN 0.370 nan 8.290 nan 0.000 0.483 78 L N -0.220 120.794 121.223 -0.349 0.000 2.455 78 L HA 0.680 5.020 4.340 0.001 0.000 0.264 78 L C -0.689 175.967 176.870 -0.357 0.000 0.968 78 L CA -0.626 54.012 54.840 -0.337 0.000 0.827 78 L CB 2.436 44.364 42.059 -0.218 0.000 1.317 78 L HN 0.617 nan 8.230 nan 0.000 0.407 79 Q N 3.579 123.125 119.800 -0.423 0.000 2.323 79 Q HA 0.770 5.111 4.340 0.001 0.000 0.271 79 Q C -2.119 173.607 176.000 -0.457 0.000 1.048 79 Q CA -0.741 54.864 55.803 -0.330 0.000 0.792 79 Q CB 2.282 30.901 28.738 -0.200 0.000 1.280 79 Q HN 0.599 nan 8.270 nan 0.000 0.441 80 V N 4.055 123.730 119.914 -0.399 0.000 2.588 80 V HA 0.332 4.453 4.120 0.001 0.000 0.304 80 V C -0.178 175.681 176.094 -0.391 0.000 1.042 80 V CA -0.822 61.196 62.300 -0.469 0.000 0.877 80 V CB 1.435 32.888 31.823 -0.618 0.000 0.996 80 V HN 1.054 nan 8.190 nan 0.000 0.425 81 N N 3.929 122.374 118.700 -0.426 0.000 2.696 81 N HA -0.232 4.508 4.740 0.001 0.000 0.256 81 N C 0.743 176.111 175.510 -0.236 0.000 1.031 81 N CA 1.447 54.240 53.050 -0.427 0.000 0.730 81 N CB -0.755 37.236 38.487 -0.827 0.000 0.894 81 N HN 1.960 nan 8.380 nan 0.000 0.544 82 A N -1.383 121.332 122.820 -0.175 0.000 2.799 82 A HA -0.288 4.033 4.320 0.001 0.000 0.274 82 A C 1.291 178.812 177.584 -0.105 0.000 1.393 82 A CA 2.001 53.965 52.037 -0.122 0.000 0.909 82 A CB -2.508 16.439 19.000 -0.089 0.000 1.012 82 A HN 1.948 nan 8.150 nan 0.000 0.653 83 S N 0.038 115.661 115.700 -0.128 0.000 2.618 83 S HA 0.589 5.059 4.470 0.001 0.000 0.254 83 S C 0.592 175.153 174.600 -0.066 0.000 1.284 83 S CA 0.336 58.482 58.200 -0.090 0.000 0.975 83 S CB 0.436 63.576 63.200 -0.100 0.000 1.022 83 S HN 2.040 nan 8.310 nan 0.000 0.571 84 S N 0.312 115.989 115.700 -0.038 0.000 2.565 84 S HA 0.429 4.899 4.470 0.001 0.000 0.290 84 S C -0.481 174.112 174.600 -0.012 0.000 1.150 84 S CA -1.072 57.125 58.200 -0.004 0.000 1.058 84 S CB 0.193 63.406 63.200 0.022 0.000 1.032 84 S HN 0.642 nan 8.310 nan 0.000 0.510 85 N N 2.886 121.604 118.700 0.030 0.000 2.411 85 N HA 0.080 4.820 4.740 0.001 0.000 0.265 85 N C -0.413 175.067 175.510 -0.051 0.000 1.266 85 N CA 0.350 53.373 53.050 -0.044 0.000 0.889 85 N CB 0.233 38.773 38.487 0.089 0.000 1.069 85 N HN 0.536 nan 8.380 nan 0.000 0.476 86 K N 2.927 123.214 120.400 -0.187 0.000 2.159 86 K HA 0.347 4.667 4.320 0.001 0.000 0.266 86 K C -0.468 175.995 176.600 -0.228 0.000 0.975 86 K CA -0.406 55.836 56.287 -0.076 0.000 0.865 86 K CB 1.148 33.619 32.500 -0.050 0.000 1.087 86 K HN 0.408 nan 8.250 nan 0.000 0.446 87 Y N 0.921 121.249 120.300 0.046 0.000 2.549 87 Y HA 0.556 5.106 4.550 0.001 0.000 0.339 87 Y C 0.199 176.096 175.900 -0.005 0.000 1.053 87 Y CA -0.958 57.162 58.100 0.034 0.000 1.105 87 Y CB 1.950 40.464 38.460 0.090 0.000 1.258 87 Y HN 0.330 nan 8.280 nan 0.000 0.478 88 I N 1.755 122.393 120.570 0.113 0.000 2.571 88 I HA 0.257 4.428 4.170 0.001 0.000 0.289 88 I C -0.954 175.153 176.117 -0.016 0.000 1.115 88 I CA -0.653 60.658 61.300 0.019 0.000 1.045 88 I CB 2.021 39.994 38.000 -0.045 0.000 1.238 88 I HN 0.639 nan 8.210 nan 0.000 0.424 89 S N 4.388 120.070 115.700 -0.031 0.000 2.585 89 S HA 0.563 5.033 4.470 0.001 0.000 0.277 89 S C -0.419 174.138 174.600 -0.072 0.000 1.241 89 S CA -0.634 57.524 58.200 -0.071 0.000 1.041 89 S CB 1.389 64.551 63.200 -0.063 0.000 0.987 89 S HN 0.591 nan 8.310 nan 0.000 0.512 90 c N 3.718 122.268 118.600 -0.084 0.000 2.366 90 c HA 0.575 5.145 4.570 0.001 0.000 0.345 90 c C -1.518 172.544 174.090 -0.046 0.000 1.209 90 c CA -1.412 54.877 56.329 -0.066 0.000 2.050 90 c CB 1.093 43.564 42.510 -0.064 0.000 2.359 90 c HN 0.758 nan 8.230 nan 0.000 0.527 91 P HA 0.171 nan 4.420 nan 0.000 0.246 91 P C -0.508 176.794 177.300 0.004 0.000 1.686 91 P CA 0.474 63.566 63.100 -0.013 0.000 0.867 91 P CB -0.194 31.501 31.700 -0.008 0.000 1.733 92 I N -1.115 119.454 120.570 -0.002 0.000 2.582 92 I HA 0.315 4.485 4.170 0.001 0.000 0.292 92 I C -0.695 175.424 176.117 0.003 0.000 1.066 92 I CA -1.663 59.653 61.300 0.026 0.000 1.053 92 I CB 2.474 40.514 38.000 0.066 0.000 1.241 92 I HN -0.196 nan 8.210 nan 0.000 0.421 93 E N 7.255 127.475 120.200 0.032 0.000 2.194 93 E HA 0.338 4.689 4.350 0.001 0.000 0.284 93 E C -0.655 175.963 176.600 0.030 0.000 1.035 93 E CA -0.604 55.807 56.400 0.018 0.000 0.836 93 E CB 1.050 30.771 29.700 0.036 0.000 1.070 93 E HN 0.370 nan 8.360 nan 0.000 0.401 94 I N 2.387 122.921 120.570 -0.059 0.000 2.612 94 I HA 0.116 4.287 4.170 0.001 0.000 0.295 94 I C 0.477 176.612 176.117 0.029 0.000 1.011 94 I CA -0.040 61.178 61.300 -0.137 0.000 1.326 94 I CB 0.812 38.631 38.000 -0.303 0.000 1.427 94 I HN 0.551 nan 8.210 nan 0.000 0.537 95 E N 5.346 125.643 120.200 0.161 0.000 2.331 95 E HA 0.330 4.680 4.350 0.001 0.000 0.243 95 E C -0.901 175.790 176.600 0.152 0.000 0.925 95 E CA -0.603 55.890 56.400 0.155 0.000 0.760 95 E CB 1.429 31.240 29.700 0.184 0.000 1.254 95 E HN 0.399 nan 8.360 nan 0.000 0.419 96 L N 1.755 123.024 121.223 0.076 0.000 2.615 96 L HA -0.060 4.281 4.340 0.001 0.000 0.284 96 L C 1.351 178.275 176.870 0.090 0.000 1.237 96 L CA 1.173 56.055 54.840 0.069 0.000 0.905 96 L CB -0.076 42.006 42.059 0.038 0.000 1.149 96 L HN 0.967 nan 8.230 nan 0.000 0.499 97 G N 1.467 110.335 108.800 0.115 0.000 2.131 97 G HA2 -0.164 3.796 3.960 0.001 0.000 0.223 97 G HA3 -0.164 3.796 3.960 0.001 0.000 0.223 97 G C -0.037 174.879 174.900 0.028 0.000 0.990 97 G CA -0.511 44.648 45.100 0.098 0.000 0.671 97 G HN 0.510 nan 8.290 nan 0.000 0.521 98 Q N -1.436 118.394 119.800 0.050 0.000 2.458 98 Q HA 0.606 4.946 4.340 0.001 0.000 0.282 98 Q C -0.600 175.342 176.000 -0.097 0.000 1.106 98 Q CA -0.771 55.035 55.803 0.005 0.000 0.814 98 Q CB 1.339 30.123 28.738 0.076 0.000 1.425 98 Q HN 0.306 nan 8.270 nan 0.000 0.437 99 W N 0.907 122.141 121.300 -0.111 0.000 2.313 99 W HA 0.447 5.108 4.660 0.002 0.000 0.328 99 W C -0.536 175.730 176.519 -0.421 0.000 1.197 99 W CA 0.091 57.379 57.345 -0.096 0.000 1.235 99 W CB 0.652 30.085 29.460 -0.045 0.000 1.158 99 W HN 0.392 nan 8.180 nan 0.000 0.578 100 Y N 0.858 121.363 120.300 0.341 0.000 2.513 100 Y HA 0.178 4.729 4.550 0.001 0.000 0.340 100 Y C -0.255 175.783 175.900 0.230 0.000 1.055 100 Y CA -1.385 56.852 58.100 0.228 0.000 1.020 100 Y CB 1.494 40.034 38.460 0.134 0.000 1.301 100 Y HN 0.317 nan 8.280 nan 0.000 0.453 101 H N 2.466 121.687 119.070 0.252 0.000 2.489 101 H HA 0.764 5.321 4.556 0.001 0.000 0.322 101 H C -1.560 173.858 175.328 0.150 0.000 1.091 101 H CA -0.307 55.839 56.048 0.164 0.000 1.291 101 H CB 1.380 31.198 29.762 0.094 0.000 1.436 101 H HN 0.539 nan 8.280 nan 0.000 0.480 102 V N 4.813 124.610 119.914 -0.194 0.000 2.789 102 V HA 0.321 4.442 4.120 0.001 0.000 0.311 102 V C -0.487 175.566 176.094 -0.068 0.000 1.073 102 V CA -0.594 61.685 62.300 -0.035 0.000 0.921 102 V CB 2.033 33.850 31.823 -0.011 0.000 1.009 102 V HN 0.880 nan 8.190 nan 0.000 0.426 103 c N 2.463 121.106 118.600 0.071 0.000 2.797 103 c HA 0.701 5.272 4.570 0.001 0.000 0.306 103 c C -0.764 173.390 174.090 0.106 0.000 1.207 103 c CA -0.796 55.604 56.329 0.119 0.000 1.507 103 c CB 1.623 44.195 42.510 0.104 0.000 2.028 103 c HN 0.977 nan 8.230 nan 0.000 0.475 104 H N 0.216 119.358 119.070 0.120 0.000 2.547 104 H HA 0.650 5.206 4.556 0.000 0.000 0.342 104 H C -0.759 174.701 175.328 0.220 0.000 1.048 104 H CA -0.195 55.949 56.048 0.161 0.000 1.204 104 H CB 1.427 31.265 29.762 0.128 0.000 1.493 104 H HN 0.389 nan 8.280 nan 0.000 0.511 105 V N 3.581 123.699 119.914 0.340 0.000 2.409 105 V HA 0.223 4.343 4.120 0.001 0.000 0.291 105 V C -0.988 175.329 176.094 0.373 0.000 1.020 105 V CA -0.888 61.593 62.300 0.303 0.000 0.848 105 V CB 1.221 33.189 31.823 0.241 0.000 0.990 105 V HN 0.743 nan 8.190 nan 0.000 0.430 106 W N 4.078 125.501 121.300 0.205 0.000 2.785 106 W HA 0.706 5.367 4.660 0.000 0.000 0.333 106 W C -0.333 176.274 176.519 0.147 0.000 1.062 106 W CA -0.669 56.803 57.345 0.210 0.000 1.233 106 W CB 2.134 31.827 29.460 0.388 0.000 1.413 106 W HN 0.483 nan 8.180 nan 0.000 0.489 107 S N 3.919 119.113 115.700 -0.843 0.000 2.664 107 S HA 0.355 4.825 4.470 0.001 0.000 0.262 107 S C 0.813 174.755 174.600 -1.096 0.000 1.229 107 S CA 0.039 57.733 58.200 -0.843 0.000 1.151 107 S CB 0.307 63.297 63.200 -0.350 0.000 1.054 107 S HN 0.917 nan 8.310 nan 0.000 0.483 108 G N 2.789 110.616 108.800 -1.622 0.000 2.535 108 G HA2 -0.087 3.873 3.960 0.001 0.000 0.218 108 G HA3 -0.087 3.873 3.960 0.001 0.000 0.218 108 G C 1.223 175.961 174.900 -0.270 0.000 1.122 108 G CA 0.961 45.624 45.100 -0.728 0.000 0.769 108 G HN 0.630 nan 8.290 nan 0.000 0.549 109 V N 2.133 121.869 119.914 -0.298 0.000 2.295 109 V HA -0.140 3.981 4.120 0.001 0.000 0.246 109 V C 2.339 178.377 176.094 -0.093 0.000 1.049 109 V CA 2.308 64.519 62.300 -0.149 0.000 1.024 109 V CB -0.225 31.515 31.823 -0.138 0.000 0.648 109 V HN 0.674 nan 8.190 nan 0.000 0.447 110 D N -1.588 118.748 120.400 -0.108 0.000 2.469 110 D HA 0.182 4.822 4.640 0.001 0.000 0.213 110 D C 1.468 177.755 176.300 -0.023 0.000 1.135 110 D CA 0.829 54.798 54.000 -0.051 0.000 0.834 110 D CB 0.599 41.371 40.800 -0.047 0.000 1.009 110 D HN 0.505 nan 8.370 nan 0.000 0.507 111 G N 1.493 110.267 108.800 -0.042 0.000 2.160 111 G HA2 -0.337 3.623 3.960 0.001 0.000 0.251 111 G HA3 -0.337 3.623 3.960 0.001 0.000 0.251 111 G C 0.231 175.178 174.900 0.078 0.000 1.008 111 G CA 0.250 45.392 45.100 0.070 0.000 0.724 111 G HN 0.575 nan 8.290 nan 0.000 0.514 112 R N -0.152 120.344 120.500 -0.006 0.000 2.490 112 R HA 0.766 5.106 4.340 0.001 0.000 0.278 112 R C 0.311 176.671 176.300 0.100 0.000 1.069 112 R CA -0.322 55.797 56.100 0.031 0.000 1.080 112 R CB 0.474 30.770 30.300 -0.008 0.000 1.030 112 R HN 0.377 nan 8.270 nan 0.000 0.491 113 M N 2.981 122.653 119.600 0.120 0.000 2.393 113 M HA 0.658 5.139 4.480 0.001 0.000 0.299 113 M C -1.801 174.548 176.300 0.082 0.000 1.103 113 M CA -0.508 54.892 55.300 0.168 0.000 0.910 113 M CB 2.245 34.945 32.600 0.167 0.000 1.659 113 M HN 0.757 nan 8.290 nan 0.000 0.445 114 A N 3.887 126.763 122.820 0.093 0.000 2.459 114 A HA 0.730 5.050 4.320 0.001 0.000 0.296 114 A C -1.502 176.072 177.584 -0.016 0.000 1.039 114 A CA -0.624 51.406 52.037 -0.011 0.000 0.698 114 A CB 1.586 20.598 19.000 0.020 0.000 1.261 114 A HN 1.081 nan 8.150 nan 0.000 0.405 115 V N -0.079 119.713 119.914 -0.203 0.000 2.680 115 V HA 0.936 5.056 4.120 0.001 0.000 0.309 115 V C -1.401 174.527 176.094 -0.276 0.000 1.052 115 V CA -0.851 61.328 62.300 -0.203 0.000 0.908 115 V CB 1.277 32.903 31.823 -0.328 0.000 1.001 115 V HN 0.765 nan 8.190 nan 0.000 0.431 116 Y N 2.204 122.438 120.300 -0.110 0.000 2.499 116 Y HA 0.881 5.431 4.550 0.001 0.000 0.347 116 Y C 0.316 176.211 175.900 -0.009 0.000 0.987 116 Y CA -0.500 57.580 58.100 -0.035 0.000 1.044 116 Y CB 2.508 40.973 38.460 0.008 0.000 1.245 116 Y HN 1.065 nan 8.280 nan 0.000 0.461 117 A N 2.031 124.956 122.820 0.174 0.000 2.340 117 A HA 0.582 4.902 4.320 0.001 0.000 0.297 117 A C -0.354 177.349 177.584 0.198 0.000 1.195 117 A CA -0.895 51.236 52.037 0.157 0.000 0.769 117 A CB -0.176 18.874 19.000 0.083 0.000 1.163 117 A HN 1.004 nan 8.150 nan 0.000 0.472 118 N N 1.408 120.257 118.700 0.249 0.000 2.756 118 N HA -0.192 4.548 4.740 0.001 0.000 0.248 118 N C 1.028 176.606 175.510 0.114 0.000 1.062 118 N CA 2.019 55.184 53.050 0.192 0.000 0.696 118 N CB -0.813 37.774 38.487 0.166 0.000 0.946 118 N HN 2.118 nan 8.380 nan 0.000 0.548 119 G N -2.344 106.526 108.800 0.117 0.000 2.245 119 G HA2 -0.350 3.610 3.960 0.001 0.000 0.264 119 G HA3 -0.350 3.610 3.960 0.001 0.000 0.264 119 G C 0.148 175.138 174.900 0.151 0.000 0.985 119 G CA 0.566 45.694 45.100 0.046 0.000 0.625 119 G HN 0.539 nan 8.290 nan 0.000 0.536 120 S N 2.905 118.719 115.700 0.189 0.000 2.525 120 S HA 0.647 5.117 4.470 0.001 0.000 0.290 120 S C -2.147 172.558 174.600 0.174 0.000 1.152 120 S CA -0.897 57.407 58.200 0.173 0.000 1.072 120 S CB 2.571 65.825 63.200 0.091 0.000 1.027 120 S HN 0.343 nan 8.310 nan 0.000 0.500 121 P HA 0.272 nan 4.420 nan 0.000 0.278 121 P C -0.236 176.922 177.300 -0.237 0.000 1.238 121 P CA -0.413 62.455 63.100 -0.386 0.000 0.794 121 P CB 0.779 32.246 31.700 -0.389 0.000 0.955 122 c N 1.659 120.082 118.600 -0.294 0.000 2.700 122 c HA 0.549 5.119 4.570 0.001 0.000 0.297 122 c C 1.256 175.252 174.090 -0.157 0.000 1.293 122 c CA 0.827 57.056 56.329 -0.168 0.000 1.756 122 c CB -0.427 41.996 42.510 -0.146 0.000 2.210 122 c HN 0.845 nan 8.230 nan 0.000 0.553 123 G N 0.116 108.787 108.800 -0.214 0.000 2.350 123 G HA2 0.428 4.388 3.960 0.001 0.000 0.304 123 G HA3 0.428 4.388 3.960 0.001 0.000 0.304 123 G C -0.801 174.010 174.900 -0.148 0.000 1.421 123 G CA 0.135 45.147 45.100 -0.147 0.000 0.934 123 G HN 0.321 nan 8.290 nan 0.000 0.632 124 T N -2.229 112.271 114.554 -0.089 0.000 2.910 124 T HA 0.868 5.218 4.350 0.001 0.000 0.287 124 T C -0.128 174.559 174.700 -0.021 0.000 1.050 124 T CA -0.343 61.723 62.100 -0.056 0.000 1.011 124 T CB 2.235 71.080 68.868 -0.038 0.000 1.195 124 T HN 1.473 nan 8.240 nan 0.000 0.540 125 M N 0.167 119.770 119.600 0.005 0.000 2.578 125 M HA 0.541 5.021 4.480 0.001 0.000 0.276 125 M C -1.893 174.431 176.300 0.040 0.000 1.245 125 M CA -0.463 54.850 55.300 0.022 0.000 0.871 125 M CB 2.371 34.987 32.600 0.026 0.000 1.722 125 M HN 0.899 nan 8.290 nan 0.000 0.473 126 E N 0.998 121.223 120.200 0.041 0.000 2.393 126 E HA 0.467 4.817 4.350 0.001 0.000 0.265 126 E C -0.889 175.748 176.600 0.062 0.000 0.941 126 E CA -0.965 55.465 56.400 0.050 0.000 0.801 126 E CB 1.080 30.800 29.700 0.033 0.000 1.313 126 E HN 0.828 nan 8.360 nan 0.000 0.435 127 N N -0.225 118.518 118.700 0.071 0.000 2.756 127 N HA -0.133 4.607 4.740 0.001 0.000 0.248 127 N C -1.323 174.247 175.510 0.100 0.000 1.062 127 N CA 0.472 53.568 53.050 0.078 0.000 0.696 127 N CB -1.046 37.473 38.487 0.054 0.000 0.946 127 N HN 0.180 nan 8.380 nan 0.000 0.548 128 V N -0.327 119.682 119.914 0.160 0.000 2.266 128 V HA 0.568 4.688 4.120 0.001 0.000 0.271 128 V C 1.362 177.678 176.094 0.369 0.000 1.032 128 V CA 0.171 62.587 62.300 0.193 0.000 0.806 128 V CB 0.981 32.929 31.823 0.207 0.000 1.052 128 V HN 0.589 nan 8.190 nan 0.000 0.449 129 G N 3.441 112.389 108.800 0.247 0.000 2.153 129 G HA2 -0.300 3.660 3.960 0.001 0.000 0.252 129 G HA3 -0.300 3.660 3.960 0.001 0.000 0.252 129 G C 0.393 175.571 174.900 0.463 0.000 0.994 129 G CA 0.562 45.877 45.100 0.358 0.000 0.698 129 G HN 0.738 nan 8.290 nan 0.000 0.521 130 K N 0.220 120.789 120.400 0.282 0.000 2.530 130 K HA 0.321 4.642 4.320 0.001 0.000 0.280 130 K C 1.741 178.452 176.600 0.186 0.000 1.004 130 K CA 1.358 57.756 56.287 0.184 0.000 1.071 130 K CB -0.425 32.142 32.500 0.112 0.000 0.876 130 K HN 1.504 nan 8.250 nan 0.000 0.487 131 G N 2.433 111.318 108.800 0.142 0.000 2.212 131 G HA2 -0.329 3.631 3.960 0.001 0.000 0.266 131 G HA3 -0.329 3.631 3.960 0.001 0.000 0.266 131 G C -0.020 174.995 174.900 0.192 0.000 0.978 131 G CA 0.823 45.999 45.100 0.125 0.000 0.632 131 G HN 0.917 nan 8.290 nan 0.000 0.537 132 H N 0.760 119.956 119.070 0.210 0.000 2.562 132 H HA 0.638 5.194 4.556 0.001 0.000 0.352 132 H C 0.136 175.659 175.328 0.326 0.000 1.125 132 H CA 0.624 56.829 56.048 0.262 0.000 1.379 132 H CB 0.878 30.829 29.762 0.316 0.000 1.464 132 H HN 0.416 nan 8.280 nan 0.000 0.563 133 Q N 5.408 124.900 119.800 -0.513 0.000 2.275 133 Q HA 0.315 4.655 4.340 0.001 0.000 0.266 133 Q C -1.075 174.631 176.000 -0.489 0.000 1.002 133 Q CA -0.711 54.925 55.803 -0.279 0.000 0.761 133 Q CB 0.958 29.631 28.738 -0.109 0.000 1.255 133 Q HN 0.727 nan 8.270 nan 0.000 0.446 134 I N 3.203 123.665 120.570 -0.180 0.000 2.662 134 I HA -0.002 4.168 4.170 0.001 0.000 0.285 134 I C 0.365 176.474 176.117 -0.014 0.000 1.161 134 I CA 0.245 61.533 61.300 -0.019 0.000 1.415 134 I CB 0.695 38.767 38.000 0.120 0.000 1.385 134 I HN 0.639 nan 8.210 nan 0.000 0.552 135 S N 5.024 120.727 115.700 0.004 0.000 2.573 135 S HA 0.290 4.761 4.470 0.001 0.000 0.277 135 S C 0.520 175.132 174.600 0.019 0.000 1.346 135 S CA -0.845 57.361 58.200 0.010 0.000 1.034 135 S CB 0.967 64.183 63.200 0.025 0.000 0.879 135 S HN 0.751 nan 8.310 nan 0.000 0.528 136 A N 0.898 123.727 122.820 0.014 0.000 2.445 136 A HA 0.543 4.863 4.320 0.001 0.000 0.242 136 A C 1.379 178.973 177.584 0.017 0.000 1.075 136 A CA 0.158 52.204 52.037 0.015 0.000 0.777 136 A CB -0.758 18.249 19.000 0.012 0.000 1.013 136 A HN 1.852 nan 8.150 nan 0.000 0.493 137 G N 0.761 109.572 108.800 0.018 0.000 2.148 137 G HA2 0.090 4.051 3.960 0.001 0.000 0.203 137 G HA3 0.090 4.051 3.960 0.001 0.000 0.203 137 G C 0.766 175.678 174.900 0.020 0.000 0.993 137 G CA 0.235 45.346 45.100 0.019 0.000 0.661 137 G HN 1.950 nan 8.290 nan 0.000 0.518 138 G N 0.274 109.086 108.800 0.020 0.000 2.305 138 G HA2 0.464 4.425 3.960 0.001 0.000 0.243 138 G HA3 0.464 4.425 3.960 0.001 0.000 0.243 138 G C 0.209 175.116 174.900 0.011 0.000 1.288 138 G CA 1.049 46.159 45.100 0.017 0.000 0.901 138 G HN 0.523 nan 8.290 nan 0.000 0.516 139 T N 1.813 116.373 114.554 0.009 0.000 2.799 139 T HA 0.403 4.754 4.350 0.001 0.000 0.286 139 T C 0.179 174.872 174.700 -0.012 0.000 0.973 139 T CA -0.306 61.808 62.100 0.024 0.000 1.035 139 T CB 1.622 70.510 68.868 0.035 0.000 0.932 139 T HN 0.281 nan 8.240 nan 0.000 0.469 140 V N 4.293 124.208 119.914 0.002 0.000 2.435 140 V HA 0.537 4.657 4.120 0.001 0.000 0.290 140 V C -0.140 175.981 176.094 0.044 0.000 1.030 140 V CA -0.601 61.628 62.300 -0.118 0.000 0.881 140 V CB 1.720 33.378 31.823 -0.275 0.000 0.983 140 V HN 0.643 nan 8.190 nan 0.000 0.445 141 V N 5.754 125.626 119.914 -0.069 0.000 2.656 141 V HA 0.546 4.666 4.120 0.001 0.000 0.307 141 V C -0.576 175.481 176.094 -0.062 0.000 1.051 141 V CA -0.569 61.758 62.300 0.044 0.000 0.893 141 V CB 2.173 34.053 31.823 0.095 0.000 0.999 141 V HN 0.600 nan 8.190 nan 0.000 0.426 142 I N 3.349 123.923 120.570 0.007 0.000 2.441 142 I HA 0.556 4.726 4.170 0.001 0.000 0.295 142 I C 1.181 177.138 176.117 -0.267 0.000 0.994 142 I CA 0.149 61.395 61.300 -0.091 0.000 1.144 142 I CB 0.851 38.875 38.000 0.040 0.000 1.314 142 I HN 0.896 nan 8.210 nan 0.000 0.445 143 G N 4.650 113.204 108.800 -0.411 0.000 2.179 143 G HA2 -0.181 3.779 3.960 0.001 0.000 0.260 143 G HA3 -0.181 3.779 3.960 0.001 0.000 0.260 143 G C 0.148 174.941 174.900 -0.178 0.000 0.977 143 G CA -0.139 44.681 45.100 -0.467 0.000 0.641 143 G HN 0.538 nan 8.290 nan 0.000 0.533 144 Q N -0.643 119.035 119.800 -0.203 0.000 2.418 144 Q HA 0.495 4.835 4.340 0.001 0.000 0.282 144 Q C -1.375 174.536 176.000 -0.148 0.000 1.044 144 Q CA -0.755 54.866 55.803 -0.304 0.000 0.813 144 Q CB 1.829 29.918 28.738 -1.082 0.000 1.428 144 Q HN 0.259 nan 8.270 nan 0.000 0.402 145 E N 2.083 122.267 120.200 -0.025 0.000 2.113 145 E HA 0.230 4.581 4.350 0.001 0.000 0.273 145 E C -1.025 175.633 176.600 0.097 0.000 0.924 145 E CA -0.320 56.057 56.400 -0.038 0.000 0.764 145 E CB 0.912 30.492 29.700 -0.199 0.000 1.104 145 E HN 0.468 nan 8.360 nan 0.000 0.406 146 Q N 2.738 122.589 119.800 0.084 0.000 2.327 146 Q HA 0.165 4.505 4.340 0.001 0.000 0.254 146 Q C -0.139 175.833 176.000 -0.048 0.000 0.952 146 Q CA -0.019 55.828 55.803 0.074 0.000 0.884 146 Q CB 1.047 29.811 28.738 0.043 0.000 1.224 146 Q HN 0.376 nan 8.270 nan 0.000 0.422 147 D N 0.545 120.887 120.400 -0.096 0.000 2.500 147 D HA 0.127 4.767 4.640 0.001 0.000 0.218 147 D C -0.418 175.813 176.300 -0.115 0.000 1.140 147 D CA 0.406 54.344 54.000 -0.103 0.000 0.830 147 D CB 0.828 41.567 40.800 -0.102 0.000 1.055 147 D HN 0.293 nan 8.370 nan 0.000 0.512 148 K N 0.491 120.803 120.400 -0.148 0.000 2.512 148 K HA 0.311 4.631 4.320 0.001 0.000 0.263 148 K C -0.884 175.638 176.600 -0.132 0.000 0.966 148 K CA -0.704 55.497 56.287 -0.144 0.000 0.851 148 K CB 2.185 34.569 32.500 -0.194 0.000 1.395 148 K HN -0.301 nan 8.250 nan 0.000 0.440 149 I N 3.112 123.626 120.570 -0.092 0.000 2.769 149 I HA -0.000 4.170 4.170 0.001 0.000 0.285 149 I C 1.220 177.292 176.117 -0.075 0.000 1.173 149 I CA 1.527 62.792 61.300 -0.059 0.000 1.389 149 I CB -0.595 37.385 38.000 -0.034 0.000 1.404 149 I HN 1.006 nan 8.210 nan 0.000 0.544 150 G N 4.659 113.437 108.800 -0.036 0.000 2.225 150 G HA2 -0.131 3.829 3.960 0.001 0.000 0.267 150 G HA3 -0.131 3.829 3.960 0.001 0.000 0.267 150 G C 0.468 175.221 174.900 -0.245 0.000 1.024 150 G CA 0.329 45.427 45.100 -0.003 0.000 0.784 150 G HN 1.224 nan 8.290 nan 0.000 0.507 151 G N -2.917 105.574 108.800 -0.516 0.000 2.561 151 G HA2 0.732 4.692 3.960 0.001 0.000 0.310 151 G HA3 0.732 4.692 3.960 0.001 0.000 0.310 151 G C 0.761 175.085 174.900 -0.959 0.000 1.292 151 G CA 1.031 45.487 45.100 -1.073 0.000 0.811 151 G HN 2.143 nan 8.290 nan 0.000 0.482 152 G N -0.964 107.325 108.800 -0.852 0.000 2.324 152 G HA2 -0.006 3.955 3.960 0.001 0.000 0.292 152 G HA3 -0.006 3.955 3.960 0.001 0.000 0.292 152 G C -0.159 174.500 174.900 -0.401 0.000 1.079 152 G CA 0.304 45.107 45.100 -0.496 0.000 1.026 152 G HN 0.982 nan 8.290 nan 0.000 0.506 153 F N 0.186 119.862 119.950 -0.457 0.000 2.384 153 F HA 0.518 5.046 4.527 0.001 0.000 0.338 153 F C 0.984 176.639 175.800 -0.242 0.000 1.103 153 F CA -1.333 56.405 58.000 -0.436 0.000 1.157 153 F CB 1.004 39.560 39.000 -0.739 0.000 1.167 153 F HN 0.204 nan 8.300 nan 0.000 0.529 154 E N 2.128 122.473 120.200 0.241 0.000 2.145 154 E HA 0.135 4.486 4.350 0.001 0.000 0.262 154 E C 0.486 177.303 176.600 0.362 0.000 0.883 154 E CA -0.230 56.331 56.400 0.268 0.000 0.748 154 E CB 1.301 31.088 29.700 0.146 0.000 1.140 154 E HN 0.742 nan 8.360 nan 0.000 0.417 155 E N 2.880 123.340 120.200 0.434 0.000 2.233 155 E HA -0.347 4.003 4.350 0.001 0.000 0.199 155 E C 1.659 178.329 176.600 0.117 0.000 1.004 155 E CA 1.283 57.816 56.400 0.223 0.000 0.819 155 E CB -0.084 29.651 29.700 0.058 0.000 0.738 155 E HN 0.505 nan 8.360 nan 0.000 0.478 156 Q N 1.176 121.044 119.800 0.113 0.000 2.378 156 Q HA -0.113 4.227 4.340 0.001 0.000 0.205 156 Q C 1.089 177.146 176.000 0.096 0.000 0.954 156 Q CA 1.250 57.090 55.803 0.061 0.000 0.901 156 Q CB 0.074 28.845 28.738 0.055 0.000 0.981 156 Q HN 0.540 nan 8.270 nan 0.000 0.483 157 E N 1.492 121.801 120.200 0.182 0.000 2.476 157 E HA 0.079 4.429 4.350 0.001 0.000 0.199 157 E C 0.425 177.220 176.600 0.325 0.000 1.021 157 E CA 0.258 56.846 56.400 0.313 0.000 0.907 157 E CB 0.638 30.551 29.700 0.356 0.000 0.974 157 E HN 0.375 nan 8.360 nan 0.000 0.489 158 S N 0.552 116.382 115.700 0.217 0.000 2.589 158 S HA 0.142 4.612 4.470 0.001 0.000 0.265 158 S C -0.507 174.263 174.600 0.283 0.000 1.342 158 S CA -0.660 57.665 58.200 0.208 0.000 1.005 158 S CB 0.753 64.049 63.200 0.160 0.000 0.909 158 S HN 0.352 nan 8.310 nan 0.000 0.555 159 W N 0.876 122.232 121.300 0.093 0.000 2.683 159 W HA 0.629 5.289 4.660 0.000 0.000 0.329 159 W C -1.130 175.451 176.519 0.103 0.000 1.037 159 W CA -0.351 57.104 57.345 0.182 0.000 1.232 159 W CB 1.780 31.231 29.460 -0.015 0.000 1.390 159 W HN 0.758 nan 8.180 nan 0.000 0.465 160 S N 3.325 118.686 115.700 -0.564 0.000 2.578 160 S HA 0.962 5.432 4.470 0.001 0.000 0.301 160 S C 0.003 173.598 174.600 -1.674 0.000 1.091 160 S CA 0.049 57.866 58.200 -0.638 0.000 1.032 160 S CB 1.698 64.883 63.200 -0.025 0.000 1.064 160 S HN 1.072 nan 8.310 nan 0.000 0.508 161 G N 1.280 109.252 108.800 -1.379 0.000 2.320 161 G HA2 0.200 4.161 3.960 0.001 0.000 0.274 161 G HA3 0.200 4.161 3.960 0.001 0.000 0.274 161 G C -2.207 172.159 174.900 -0.890 0.000 1.324 161 G CA -0.885 42.998 45.100 -2.028 0.000 0.957 161 G HN 0.588 nan 8.290 nan 0.000 0.481 162 E N -0.715 119.138 120.200 -0.577 0.000 2.244 162 E HA 0.729 5.079 4.350 0.001 0.000 0.266 162 E C -0.871 175.833 176.600 0.174 0.000 0.914 162 E CA -0.793 55.540 56.400 -0.112 0.000 0.794 162 E CB 2.932 32.510 29.700 -0.204 0.000 1.210 162 E HN 0.606 nan 8.360 nan 0.000 0.414 163 L N 1.055 122.491 121.223 0.356 0.000 2.466 163 L HA 0.634 4.974 4.340 0.001 0.000 0.258 163 L C -1.434 175.524 176.870 0.147 0.000 0.973 163 L CA -0.226 54.788 54.840 0.290 0.000 0.826 163 L CB 2.026 44.218 42.059 0.221 0.000 1.372 163 L HN 0.835 nan 8.230 nan 0.000 0.409 164 S N 0.969 116.594 115.700 -0.126 0.000 2.595 164 S HA 0.398 4.868 4.470 0.001 0.000 0.270 164 S C -0.706 173.432 174.600 -0.770 0.000 1.145 164 S CA -0.032 57.835 58.200 -0.555 0.000 0.825 164 S CB 1.456 64.595 63.200 -0.101 0.000 1.107 164 S HN 0.941 nan 8.310 nan 0.000 0.461 165 D N -0.470 119.223 120.400 -1.178 0.000 2.746 165 D HA -0.155 4.485 4.640 0.001 0.000 0.236 165 D C -0.431 175.632 176.300 -0.394 0.000 1.129 165 D CA 0.894 54.597 54.000 -0.495 0.000 0.691 165 D CB -1.317 39.395 40.800 -0.146 0.000 1.077 165 D HN 0.941 nan 8.370 nan 0.000 0.432 166 L N 0.963 121.805 121.223 -0.634 0.000 2.418 166 L HA 0.334 4.674 4.340 0.001 0.000 0.274 166 L C -0.313 176.547 176.870 -0.016 0.000 1.135 166 L CA 0.546 55.240 54.840 -0.243 0.000 0.870 166 L CB 0.785 42.752 42.059 -0.153 0.000 1.154 166 L HN 0.026 nan 8.230 nan 0.000 0.462 167 Q N 4.817 124.554 119.800 -0.106 0.000 2.356 167 Q HA 0.667 5.008 4.340 0.001 0.000 0.270 167 Q C -1.349 174.418 176.000 -0.389 0.000 1.058 167 Q CA -0.626 55.001 55.803 -0.293 0.000 0.802 167 Q CB 2.580 31.107 28.738 -0.352 0.000 1.303 167 Q HN 0.520 nan 8.270 nan 0.000 0.444 168 V N 1.654 121.223 119.914 -0.574 0.000 2.686 168 V HA 0.536 4.656 4.120 0.001 0.000 0.306 168 V C -0.988 174.851 176.094 -0.425 0.000 1.065 168 V CA -0.855 61.221 62.300 -0.373 0.000 0.894 168 V CB 2.219 33.869 31.823 -0.288 0.000 1.004 168 V HN 0.624 nan 8.190 nan 0.000 0.424 169 W N 2.359 123.608 121.300 -0.086 0.000 2.736 169 W HA 0.385 5.044 4.660 -0.000 0.000 0.335 169 W C -0.069 176.412 176.519 -0.063 0.000 1.059 169 W CA -0.644 56.666 57.345 -0.059 0.000 1.226 169 W CB 2.331 31.763 29.460 -0.047 0.000 1.416 169 W HN 0.812 nan 8.180 nan 0.000 0.505 170 D N -0.141 120.362 120.400 0.173 0.000 2.413 170 D HA 0.049 4.689 4.640 0.001 0.000 0.237 170 D C -0.031 176.317 176.300 0.080 0.000 1.171 170 D CA 0.379 54.432 54.000 0.088 0.000 0.839 170 D CB 0.198 41.028 40.800 0.050 0.000 0.950 170 D HN 0.288 nan 8.370 nan 0.000 0.499 171 E N -0.416 119.851 120.200 0.110 0.000 2.343 171 E HA 0.597 4.947 4.350 0.001 0.000 0.270 171 E C -1.067 175.532 176.600 -0.002 0.000 0.895 171 E CA -1.315 55.102 56.400 0.029 0.000 0.767 171 E CB 2.216 31.920 29.700 0.006 0.000 1.248 171 E HN 0.106 nan 8.360 nan 0.000 0.440 172 A N 3.133 125.926 122.820 -0.044 0.000 2.666 172 A HA 0.243 4.563 4.320 0.001 0.000 0.312 172 A C -0.236 177.293 177.584 -0.092 0.000 1.471 172 A CA -0.412 51.597 52.037 -0.045 0.000 1.134 172 A CB -0.537 18.430 19.000 -0.056 0.000 1.129 172 A HN 0.348 nan 8.150 nan 0.000 0.539 173 L N 2.307 123.433 121.223 -0.163 0.000 2.529 173 L HA 0.083 4.424 4.340 0.001 0.000 0.287 173 L C 1.646 178.410 176.870 -0.176 0.000 1.241 173 L CA 1.107 55.787 54.840 -0.268 0.000 0.857 173 L CB 0.088 41.877 42.059 -0.450 0.000 1.113 173 L HN 0.812 nan 8.230 nan 0.000 0.504 174 T N -1.531 112.926 114.554 -0.161 0.000 2.816 174 T HA 0.109 4.459 4.350 0.001 0.000 0.282 174 T C 1.193 175.837 174.700 -0.093 0.000 0.993 174 T CA 0.035 62.090 62.100 -0.074 0.000 0.994 174 T CB 0.801 69.649 68.868 -0.034 0.000 1.025 174 T HN 0.661 nan 8.240 nan 0.000 0.529 175 T N -1.108 113.463 114.554 0.030 0.000 2.833 175 T HA -0.220 4.131 4.350 0.001 0.000 0.269 175 T C 1.698 176.396 174.700 -0.003 0.000 1.054 175 T CA 1.898 64.046 62.100 0.081 0.000 1.135 175 T CB -0.784 68.217 68.868 0.222 0.000 0.869 175 T HN 0.853 nan 8.240 nan 0.000 0.466 176 H N 0.288 119.321 119.070 -0.062 0.000 2.462 176 H HA 0.168 4.724 4.556 0.000 0.000 0.292 176 H C 2.311 177.564 175.328 -0.124 0.000 1.049 176 H CA 1.485 57.489 56.048 -0.073 0.000 1.334 176 H CB -0.008 29.721 29.762 -0.055 0.000 1.404 176 H HN 0.484 nan 8.280 nan 0.000 0.544 177 Q N -0.466 119.161 119.800 -0.290 0.000 2.020 177 Q HA -0.076 4.264 4.340 0.001 0.000 0.198 177 Q C 2.445 178.199 176.000 -0.410 0.000 0.974 177 Q CA 1.446 57.026 55.803 -0.373 0.000 0.829 177 Q CB -0.019 28.517 28.738 -0.337 0.000 0.894 177 Q HN 0.304 nan 8.270 nan 0.000 0.433 178 V N 1.874 121.527 119.914 -0.435 0.000 2.370 178 V HA -0.324 3.797 4.120 0.001 0.000 0.252 178 V C 2.547 178.430 176.094 -0.352 0.000 1.068 178 V CA 2.200 64.212 62.300 -0.479 0.000 1.061 178 V CB -0.929 30.358 31.823 -0.893 0.000 0.656 178 V HN 0.506 nan 8.190 nan 0.000 0.455 179 S N 0.455 115.970 115.700 -0.308 0.000 2.402 179 S HA -0.205 4.266 4.470 0.001 0.000 0.229 179 S C 2.045 176.496 174.600 -0.249 0.000 1.021 179 S CA 1.687 59.752 58.200 -0.226 0.000 0.974 179 S CB -0.813 62.295 63.200 -0.153 0.000 0.800 179 S HN 0.770 nan 8.310 nan 0.000 0.484 180 T N -0.548 113.821 114.554 -0.308 0.000 3.023 180 T HA 0.131 4.481 4.350 0.001 0.000 0.266 180 T C 1.676 176.264 174.700 -0.188 0.000 1.093 180 T CA 0.820 62.776 62.100 -0.240 0.000 1.129 180 T CB -0.585 68.127 68.868 -0.260 0.000 0.899 180 T HN 0.227 nan 8.240 nan 0.000 0.491 181 V N 1.477 121.263 119.914 -0.213 0.000 2.488 181 V HA 0.153 4.274 4.120 0.001 0.000 0.246 181 V C 3.165 179.086 176.094 -0.288 0.000 1.046 181 V CA 1.343 63.561 62.300 -0.137 0.000 1.053 181 V CB -1.034 30.744 31.823 -0.074 0.000 0.679 181 V HN 0.671 nan 8.190 nan 0.000 0.458 182 A N 0.432 122.941 122.820 -0.518 0.000 1.970 182 A HA -0.017 4.303 4.320 0.001 0.000 0.216 182 A C 1.643 178.972 177.584 -0.425 0.000 1.170 182 A CA 0.914 52.389 52.037 -0.937 0.000 0.645 182 A CB -0.475 18.106 19.000 -0.699 0.000 0.816 182 A HN 0.627 nan 8.150 nan 0.000 0.447 183 S N -1.041 114.514 115.700 -0.242 0.000 2.549 183 S HA 0.079 4.549 4.470 0.001 0.000 0.286 183 S C 1.011 175.548 174.600 -0.105 0.000 1.314 183 S CA -0.105 58.014 58.200 -0.136 0.000 1.062 183 S CB 0.589 63.729 63.200 -0.101 0.000 0.865 183 S HN 0.351 nan 8.310 nan 0.000 0.498 184 c N 2.833 121.388 118.600 -0.075 0.000 2.462 184 c HA -0.066 4.505 4.570 0.001 0.000 0.278 184 c C 2.783 176.848 174.090 -0.043 0.000 1.253 184 c CA 0.888 57.182 56.329 -0.058 0.000 1.713 184 c CB -1.435 41.041 42.510 -0.055 0.000 2.049 184 c HN 1.047 nan 8.230 nan 0.000 0.477 185 N N 1.187 119.864 118.700 -0.037 0.000 2.515 185 N HA 0.032 4.773 4.740 0.001 0.000 0.185 185 N C 0.965 176.460 175.510 -0.025 0.000 1.109 185 N CA 0.923 53.957 53.050 -0.026 0.000 0.903 185 N CB -0.532 37.943 38.487 -0.021 0.000 0.969 185 N HN 0.498 nan 8.380 nan 0.000 0.450 186 G N 1.992 110.770 108.800 -0.036 0.000 2.504 186 G HA2 0.105 4.066 3.960 0.001 0.000 0.291 186 G HA3 0.105 4.066 3.960 0.001 0.000 0.291 186 G C 1.220 176.107 174.900 -0.021 0.000 1.345 186 G CA 0.250 45.328 45.100 -0.037 0.000 1.090 186 G HN 0.359 nan 8.290 nan 0.000 0.591 187 I N -3.362 117.197 120.570 -0.018 0.000 3.291 187 I HA 0.201 4.371 4.170 0.001 0.000 0.279 187 I C 0.302 176.428 176.117 0.014 0.000 1.294 187 I CA -0.125 61.175 61.300 -0.000 0.000 1.428 187 I CB -0.173 37.829 38.000 0.002 0.000 1.070 187 I HN 0.111 nan 8.210 nan 0.000 0.478 188 R N 0.818 121.324 120.500 0.010 0.000 2.564 188 R HA -0.113 4.228 4.340 0.001 0.000 0.298 188 R C -2.390 173.956 176.300 0.077 0.000 1.011 188 R CA 0.141 56.263 56.100 0.037 0.000 0.867 188 R CB -1.852 28.468 30.300 0.033 0.000 2.352 188 R HN 0.350 nan 8.270 nan 0.000 0.511 189 P HA 0.326 nan 4.420 nan 0.000 0.276 189 P C -0.121 177.324 177.300 0.242 0.000 1.252 189 P CA -0.453 62.766 63.100 0.198 0.000 0.802 189 P CB 0.832 32.679 31.700 0.245 0.000 1.035 190 R N 0.263 120.885 120.500 0.204 0.000 2.637 190 R HA 0.608 4.948 4.340 0.001 0.000 0.291 190 R C 0.299 176.460 176.300 -0.233 0.000 0.963 190 R CA -0.874 55.234 56.100 0.014 0.000 0.901 190 R CB 1.662 31.965 30.300 0.005 0.000 1.160 190 R HN 0.562 nan 8.270 nan 0.000 0.457 191 G N 0.897 109.208 108.800 -0.814 0.000 2.527 191 G HA2 -0.056 3.904 3.960 0.001 0.000 0.248 191 G HA3 -0.056 3.904 3.960 0.001 0.000 0.248 191 G C 0.763 175.233 174.900 -0.717 0.000 1.231 191 G CA -0.550 43.581 45.100 -1.614 0.000 0.838 191 G HN 0.825 nan 8.290 nan 0.000 0.570 192 N N 0.699 119.044 118.700 -0.592 0.000 2.415 192 N HA -0.103 4.637 4.740 0.001 0.000 0.176 192 N C 1.567 176.990 175.510 -0.145 0.000 1.042 192 N CA 0.816 53.763 53.050 -0.173 0.000 0.902 192 N CB 0.117 38.620 38.487 0.027 0.000 0.986 192 N HN 0.258 nan 8.380 nan 0.000 0.447 193 V N 0.526 120.321 119.914 -0.199 0.000 2.685 193 V HA 0.292 4.412 4.120 0.001 0.000 0.244 193 V C 0.971 176.974 176.094 -0.151 0.000 1.054 193 V CA 0.681 62.903 62.300 -0.130 0.000 1.076 193 V CB 0.141 31.902 31.823 -0.103 0.000 0.725 193 V HN 0.152 nan 8.190 nan 0.000 0.467 194 I N -0.202 120.234 120.570 -0.224 0.000 2.586 194 I HA 0.316 4.486 4.170 0.001 0.000 0.288 194 I C -0.843 175.184 176.117 -0.150 0.000 1.147 194 I CA 0.020 61.218 61.300 -0.170 0.000 1.047 194 I CB 2.189 40.040 38.000 -0.248 0.000 1.244 194 I HN -0.010 nan 8.210 nan 0.000 0.429 195 S N 6.666 122.351 115.700 -0.024 0.000 2.456 195 S HA 0.287 4.758 4.470 0.001 0.000 0.316 195 S C -0.574 174.150 174.600 0.207 0.000 1.089 195 S CA -0.508 57.706 58.200 0.023 0.000 1.101 195 S CB 0.964 64.158 63.200 -0.009 0.000 0.995 195 S HN 0.616 nan 8.310 nan 0.000 0.468 196 W N 7.445 128.774 121.300 0.049 0.000 2.493 196 W HA -0.085 4.575 4.660 -0.000 0.000 0.337 196 W C 0.432 177.043 176.519 0.154 0.000 1.234 196 W CA 0.279 57.708 57.345 0.139 0.000 1.286 196 W CB 0.091 29.608 29.460 0.095 0.000 1.188 196 W HN 0.845 nan 8.180 nan 0.000 0.564 197 M N 2.011 121.359 119.600 -0.420 0.000 2.884 197 M HA -0.354 4.126 4.480 0.001 0.000 0.174 197 M C 1.107 177.327 176.300 -0.134 0.000 0.656 197 M CA 2.190 57.270 55.300 -0.366 0.000 0.665 197 M CB -1.755 30.623 32.600 -0.370 0.000 2.408 197 M HN 0.624 nan 8.290 nan 0.000 0.274 198 E N 0.087 120.274 120.200 -0.022 0.000 2.170 198 E HA -0.022 4.329 4.350 0.001 0.000 0.191 198 E C 0.060 176.674 176.600 0.024 0.000 0.981 198 E CA 0.545 56.942 56.400 -0.004 0.000 0.830 198 E CB 0.244 29.953 29.700 0.016 0.000 0.775 198 E HN 0.511 nan 8.360 nan 0.000 0.470 199 D N 1.289 121.754 120.400 0.109 0.000 2.280 199 D HA 0.086 4.726 4.640 0.001 0.000 0.236 199 D C -0.446 175.975 176.300 0.202 0.000 1.082 199 D CA -0.062 54.042 54.000 0.172 0.000 0.834 199 D CB 1.666 42.618 40.800 0.253 0.000 1.100 199 D HN -0.010 nan 8.370 nan 0.000 0.486 200 S N 1.707 117.437 115.700 0.051 0.000 2.568 200 S HA 0.472 4.942 4.470 0.001 0.000 0.282 200 S C -0.069 174.502 174.600 -0.049 0.000 1.338 200 S CA -0.436 57.687 58.200 -0.128 0.000 1.045 200 S CB 0.230 63.339 63.200 -0.151 0.000 0.873 200 S HN 0.427 nan 8.310 nan 0.000 0.516 201 F N -1.461 118.341 119.950 -0.247 0.000 2.664 201 F HA 0.813 5.341 4.527 0.000 0.000 0.317 201 F C -1.261 174.397 175.800 -0.237 0.000 1.108 201 F CA -1.705 56.070 58.000 -0.376 0.000 0.957 201 F CB 0.643 39.106 39.000 -0.895 0.000 1.365 201 F HN 0.398 nan 8.300 nan 0.000 0.475 202 V N 1.409 121.388 119.914 0.109 0.000 2.547 202 V HA 0.872 4.992 4.120 0.001 0.000 0.299 202 V C -0.035 176.117 176.094 0.097 0.000 1.040 202 V CA -0.501 61.831 62.300 0.054 0.000 0.913 202 V CB 0.999 32.852 31.823 0.049 0.000 0.992 202 V HN 1.188 nan 8.190 nan 0.000 0.449 203 A N 2.650 125.488 122.820 0.030 0.000 2.374 203 A HA 0.865 5.185 4.320 0.001 0.000 0.317 203 A C -0.978 176.565 177.584 -0.069 0.000 1.094 203 A CA -0.389 51.637 52.037 -0.018 0.000 0.765 203 A CB 1.704 20.736 19.000 0.053 0.000 1.268 203 A HN 0.806 nan 8.150 nan 0.000 0.438 204 D N 0.151 120.469 120.400 -0.137 0.000 2.622 204 D HA 0.373 5.013 4.640 0.001 0.000 0.255 204 D C -1.325 175.006 176.300 0.052 0.000 1.246 204 D CA 0.218 54.207 54.000 -0.019 0.000 0.795 204 D CB 1.525 42.366 40.800 0.069 0.000 1.369 204 D HN 0.519 nan 8.370 nan 0.000 0.425 205 D N 0.802 121.274 120.400 0.120 0.000 2.723 205 D HA -0.086 4.554 4.640 0.001 0.000 0.236 205 D C 0.793 177.154 176.300 0.101 0.000 1.138 205 D CA 1.767 55.855 54.000 0.147 0.000 0.676 205 D CB -1.439 39.516 40.800 0.258 0.000 1.069 205 D HN 0.865 nan 8.370 nan 0.000 0.430 206 G N -1.537 107.298 108.800 0.058 0.000 2.160 206 G HA2 -0.184 3.776 3.960 0.001 0.000 0.244 206 G HA3 -0.184 3.776 3.960 0.001 0.000 0.244 206 G C 0.502 175.406 174.900 0.007 0.000 1.022 206 G CA 0.516 45.637 45.100 0.035 0.000 0.741 206 G HN 1.313 nan 8.290 nan 0.000 0.508 207 V N -1.111 118.787 119.914 -0.028 0.000 2.740 207 V HA 0.628 4.748 4.120 0.001 0.000 0.303 207 V C 0.885 176.926 176.094 -0.089 0.000 1.054 207 V CA -1.130 61.089 62.300 -0.134 0.000 1.106 207 V CB 1.041 32.727 31.823 -0.229 0.000 0.957 207 V HN 0.279 nan 8.190 nan 0.000 0.486 208 I N 4.658 125.169 120.570 -0.099 0.000 2.353 208 I HA 0.426 4.597 4.170 0.001 0.000 0.293 208 I C 0.080 176.189 176.117 -0.014 0.000 0.992 208 I CA -0.510 60.773 61.300 -0.027 0.000 1.268 208 I CB 1.267 39.273 38.000 0.010 0.000 1.387 208 I HN 0.475 nan 8.210 nan 0.000 0.478 209 V N 5.788 125.714 119.914 0.020 0.000 2.394 209 V HA 0.868 4.988 4.120 0.001 0.000 0.282 209 V C 0.614 176.749 176.094 0.068 0.000 1.031 209 V CA -0.120 62.212 62.300 0.052 0.000 0.881 209 V CB 1.163 33.013 31.823 0.045 0.000 0.982 209 V HN 1.066 nan 8.190 nan 0.000 0.451 210 G N 4.216 113.076 108.800 0.100 0.000 2.896 210 G HA2 0.704 4.664 3.960 0.001 0.000 0.247 210 G HA3 0.704 4.664 3.960 0.001 0.000 0.247 210 G C -1.399 173.562 174.900 0.101 0.000 1.187 210 G CA -0.531 44.630 45.100 0.100 0.000 0.837 210 G HN 0.492 nan 8.290 nan 0.000 0.559 211 I N 0.781 121.401 120.570 0.083 0.000 2.582 211 I HA 0.420 4.590 4.170 0.001 0.000 0.292 211 I C -0.366 175.713 176.117 -0.063 0.000 1.066 211 I CA -0.732 60.563 61.300 -0.008 0.000 1.053 211 I CB 2.358 40.297 38.000 -0.101 0.000 1.241 211 I HN 0.427 nan 8.210 nan 0.000 0.421 212 S N 3.533 119.154 115.700 -0.131 0.000 2.489 212 S HA 0.291 4.761 4.470 0.001 0.000 0.277 212 S C 0.204 174.548 174.600 -0.426 0.000 1.230 212 S CA -0.205 57.841 58.200 -0.258 0.000 1.053 212 S CB 0.132 62.983 63.200 -0.582 0.000 0.955 212 S HN 0.572 nan 8.310 nan 0.000 0.488 213 H N 4.198 123.171 119.070 -0.161 0.000 2.519 213 H HA 0.253 4.809 4.556 0.000 0.000 0.289 213 H C 1.402 176.591 175.328 -0.231 0.000 1.040 213 H CA 0.119 56.096 56.048 -0.118 0.000 1.165 213 H CB 0.104 29.880 29.762 0.022 0.000 1.462 213 H HN 0.663 nan 8.280 nan 0.000 0.555 214 M N -0.730 118.559 119.600 -0.518 0.000 2.077 214 M HA -0.198 4.283 4.480 0.001 0.000 0.261 214 M C 1.315 177.482 176.300 -0.222 0.000 1.070 214 M CA 1.828 56.834 55.300 -0.491 0.000 1.125 214 M CB -0.118 31.949 32.600 -0.888 0.000 1.339 214 M HN 0.432 nan 8.290 nan 0.000 0.409 215 c N -0.321 118.140 118.600 -0.232 0.000 2.631 215 c HA 0.121 4.691 4.570 0.001 0.000 0.283 215 c C 1.743 175.788 174.090 -0.076 0.000 1.295 215 c CA 0.242 56.494 56.329 -0.128 0.000 1.697 215 c CB -0.103 42.333 42.510 -0.123 0.000 2.128 215 c HN 0.602 nan 8.230 nan 0.000 0.503 216 S N 0.116 115.767 115.700 -0.081 0.000 2.489 216 S HA 0.626 5.096 4.470 0.001 0.000 0.291 216 S C -0.699 173.914 174.600 0.021 0.000 1.151 216 S CA -0.483 57.697 58.200 -0.033 0.000 1.082 216 S CB 0.602 63.778 63.200 -0.041 0.000 1.019 216 S HN 0.261 nan 8.310 nan 0.000 0.492 217 L N 0.000 121.260 121.223 0.062 0.000 2.949 217 L HA 0.000 4.340 4.340 0.001 0.000 0.249 217 L CA 0.000 54.922 54.840 0.137 0.000 0.813 217 L CB 0.000 42.103 42.059 0.074 0.000 0.961 217 L HN 0.000 nan 8.230 nan 0.000 0.502