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 2o7p_1_A DATA FIRST_RESID -4 DATA SEQUENCE TLYIQGQDEY YXARALKLAQ RGRFTTHPNP NVGCVIVKDG EIVGEGYHQR DATA SEQUENCE AGEPHAEVHA LRXAGEKAKG ATAYVTLEPC XXXXXXPPCC DALIAAGVAR DATA SEQUENCE VVASXQDPNX QVAGRGLYRL QQAGIDVSHG LXXSEAEQLN KGFLKRXRTG DATA SEQUENCE FPYIQLKLGA SLDGRTAXAS GESQWITSPQ ARRDVQLLRA QSHAILTSSA DATA SEQUENCE TVLADDPALT VRWSELDEQT QALYPQQNLR QPIRIVIDSQ NRVTPVHRIV DATA SEQUENCE QQPGETWFAR TQEDSREWPE TVRTLLIPEH KGHLDLVVLX XQLGKQQINS DATA SEQUENCE IWVEAGPTLA GALLQAGLVD ELIVYIAPKL LGSDARGLCT LPGLXXXXXX DATA SEQUENCE XQFKFKEIRH VGPDVCLHLV GA 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 -4 T HA 0.000 nan 4.350 nan 0.000 0.228 -4 T C 0.000 174.417 174.700 -0.471 0.000 1.109 -4 T CA 0.000 61.760 62.100 -0.566 0.000 1.349 -4 T CB 0.000 68.727 68.868 -0.235 0.000 0.612 -3 L N -0.257 120.658 121.223 -0.513 0.000 2.388 -3 L HA 0.194 4.534 4.340 0.000 0.000 0.209 -3 L C 2.529 179.332 176.870 -0.112 0.000 1.061 -3 L CA 0.589 55.317 54.840 -0.187 0.000 0.834 -3 L CB 0.007 42.054 42.059 -0.021 0.000 1.029 -3 L HN 0.601 nan 8.230 nan 0.000 0.473 -2 Y N -0.329 119.978 120.300 0.012 0.000 2.081 -2 Y HA -0.258 4.292 4.550 0.000 0.000 0.280 -2 Y C 2.265 178.180 175.900 0.024 0.000 1.163 -2 Y CA 1.585 59.691 58.100 0.010 0.000 1.135 -2 Y CB -1.165 37.302 38.460 0.011 0.000 0.970 -2 Y HN 0.032 nan 8.280 nan 0.000 0.498 -1 I N 0.275 120.758 120.570 -0.146 0.000 2.394 -1 I HA -0.203 3.967 4.170 0.000 0.000 0.251 -1 I C 2.523 178.638 176.117 -0.003 0.000 1.136 -1 I CA 1.487 62.777 61.300 -0.017 0.000 1.425 -1 I CB -0.637 37.333 38.000 -0.050 0.000 1.079 -1 I HN 0.264 nan 8.210 nan 0.000 0.425 0 Q N 2.146 121.904 119.800 -0.069 0.000 2.062 0 Q HA -0.193 4.147 4.340 0.000 0.000 0.209 0 Q C 2.187 178.190 176.000 0.004 0.000 0.996 0 Q CA 2.667 58.453 55.803 -0.029 0.000 0.859 0 Q CB -0.752 27.955 28.738 -0.052 0.000 0.920 0 Q HN 0.491 nan 8.270 nan 0.000 0.415 1 G N -0.787 108.017 108.800 0.006 0.000 2.394 1 G HA2 -0.265 3.695 3.960 0.000 0.000 0.215 1 G HA3 -0.265 3.695 3.960 0.000 0.000 0.215 1 G C 1.386 176.283 174.900 -0.005 0.000 1.165 1 G CA 0.706 45.809 45.100 0.004 0.000 0.784 1 G HN 0.396 nan 8.290 nan 0.000 0.535 2 Q N 0.712 120.523 119.800 0.018 0.000 2.096 2 Q HA -0.094 4.246 4.340 0.000 0.000 0.204 2 Q C 1.965 177.992 176.000 0.046 0.000 0.982 2 Q CA 1.914 57.727 55.803 0.017 0.000 0.850 2 Q CB -0.281 28.540 28.738 0.139 0.000 0.901 2 Q HN 0.368 nan 8.270 nan 0.000 0.422 3 D N -0.536 119.939 120.400 0.125 0.000 2.183 3 D HA -0.102 4.538 4.640 0.000 0.000 0.203 3 D C 1.517 177.814 176.300 -0.004 0.000 0.969 3 D CA 0.827 54.919 54.000 0.154 0.000 0.842 3 D CB -0.116 40.861 40.800 0.296 0.000 0.957 3 D HN 0.368 nan 8.370 nan 0.000 0.484 4 E N -0.787 119.417 120.200 0.007 0.000 2.160 4 E HA -0.202 4.148 4.350 0.000 0.000 0.195 4 E C 1.687 178.254 176.600 -0.057 0.000 0.991 4 E CA 0.754 57.146 56.400 -0.014 0.000 0.810 4 E CB -0.035 29.665 29.700 -0.000 0.000 0.742 4 E HN 0.396 nan 8.360 nan 0.000 0.466 5 Y N -0.605 119.546 120.300 -0.249 0.000 2.153 5 Y HA -0.064 4.486 4.550 0.000 0.000 0.289 5 Y C 0.338 176.015 175.900 -0.372 0.000 1.119 5 Y CA 0.836 58.733 58.100 -0.337 0.000 1.116 5 Y CB -0.215 37.960 38.460 -0.475 0.000 1.004 5 Y HN -0.090 nan 8.280 nan 0.000 0.501 9 R N 1.171 121.512 120.500 -0.266 0.000 2.075 9 R HA 0.081 4.421 4.340 0.000 0.000 0.232 9 R C 2.046 178.282 176.300 -0.106 0.000 1.126 9 R CA 2.322 58.294 56.100 -0.214 0.000 0.963 9 R CB -0.400 29.762 30.300 -0.231 0.000 0.858 9 R HN 0.579 nan 8.270 nan 0.000 0.435 10 A N 0.337 123.119 122.820 -0.062 0.000 2.015 10 A HA -0.047 4.273 4.320 0.000 0.000 0.219 10 A C 2.090 179.660 177.584 -0.022 0.000 1.163 10 A CA 1.097 53.135 52.037 0.000 0.000 0.646 10 A CB -0.403 18.634 19.000 0.062 0.000 0.806 10 A HN 0.368 nan 8.150 nan 0.000 0.448 11 L N -1.193 120.000 121.223 -0.051 0.000 2.131 11 L HA -0.085 4.255 4.340 0.000 0.000 0.206 11 L C 2.483 179.296 176.870 -0.095 0.000 1.087 11 L CA 1.527 56.329 54.840 -0.062 0.000 0.767 11 L CB -0.235 41.788 42.059 -0.061 0.000 0.917 11 L HN 0.285 nan 8.230 nan 0.000 0.441 12 K N 0.571 120.904 120.400 -0.111 0.000 2.148 12 K HA -0.111 4.209 4.320 0.000 0.000 0.204 12 K C 1.973 178.471 176.600 -0.171 0.000 1.050 12 K CA 1.255 57.464 56.287 -0.130 0.000 0.942 12 K CB -0.150 32.273 32.500 -0.127 0.000 0.724 12 K HN 0.149 nan 8.250 nan 0.000 0.446 13 L N -0.173 120.953 121.223 -0.162 0.000 2.027 13 L HA -0.108 4.232 4.340 0.000 0.000 0.206 13 L C 2.377 179.051 176.870 -0.327 0.000 1.074 13 L CA 1.201 55.889 54.840 -0.252 0.000 0.745 13 L CB -0.647 41.366 42.059 -0.076 0.000 0.898 13 L HN 0.278 nan 8.230 nan 0.000 0.433 14 A N -0.110 122.628 122.820 -0.136 0.000 1.997 14 A HA -0.271 4.050 4.320 0.000 0.000 0.221 14 A C 2.100 179.587 177.584 -0.161 0.000 1.172 14 A CA 1.806 53.792 52.037 -0.085 0.000 0.645 14 A CB -0.461 18.505 19.000 -0.056 0.000 0.813 14 A HN 0.622 nan 8.150 nan 0.000 0.454 15 Q N -0.964 118.707 119.800 -0.214 0.000 2.432 15 Q HA 0.017 4.357 4.340 0.000 0.000 0.205 15 Q C 1.769 177.609 176.000 -0.267 0.000 0.945 15 Q CA 0.452 56.116 55.803 -0.231 0.000 0.924 15 Q CB -0.087 28.529 28.738 -0.203 0.000 1.016 15 Q HN 0.655 nan 8.270 nan 0.000 0.503 16 R N 0.653 120.938 120.500 -0.359 0.000 2.241 16 R HA -0.063 4.277 4.340 0.000 0.000 0.224 16 R C 1.785 178.000 176.300 -0.143 0.000 1.101 16 R CA 1.100 57.001 56.100 -0.333 0.000 0.995 16 R CB -0.137 29.733 30.300 -0.716 0.000 0.870 16 R HN 0.240 nan 8.270 nan 0.000 0.463 17 G N 1.147 109.878 108.800 -0.114 0.000 3.189 17 G HA2 -0.086 3.874 3.960 0.000 0.000 0.225 17 G HA3 -0.086 3.874 3.960 0.000 0.000 0.225 17 G C 1.185 175.994 174.900 -0.152 0.000 1.159 17 G CA -0.487 44.617 45.100 0.007 0.000 0.763 17 G HN 0.306 nan 8.290 nan 0.000 0.549 18 R N -0.921 119.389 120.500 -0.318 0.000 2.276 18 R HA 0.177 4.517 4.340 0.000 0.000 0.203 18 R C 1.017 177.024 176.300 -0.489 0.000 1.017 18 R CA 0.577 56.400 56.100 -0.462 0.000 1.010 18 R CB -0.366 29.595 30.300 -0.564 0.000 0.900 18 R HN 0.260 nan 8.270 nan 0.000 0.469 19 F N 1.289 121.098 119.950 -0.235 0.000 2.754 19 F HA 0.159 4.686 4.527 0.000 0.000 0.297 19 F C 1.208 176.891 175.800 -0.195 0.000 1.122 19 F CA 0.812 58.633 58.000 -0.297 0.000 1.400 19 F CB 0.811 39.295 39.000 -0.859 0.000 1.117 19 F HN 0.125 nan 8.300 nan 0.000 0.587 20 T N -6.345 108.195 114.554 -0.024 0.000 3.328 20 T HA 0.101 4.451 4.350 0.000 0.000 0.305 20 T C 1.179 175.864 174.700 -0.025 0.000 0.939 20 T CA 0.262 62.376 62.100 0.023 0.000 0.950 20 T CB -0.060 68.816 68.868 0.013 0.000 1.182 20 T HN -0.028 nan 8.240 nan 0.000 0.545 21 T N 1.105 115.590 114.554 -0.115 0.000 3.040 21 T HA 0.138 4.488 4.350 0.000 0.000 0.252 21 T C 0.569 175.171 174.700 -0.164 0.000 1.064 21 T CA -0.064 61.946 62.100 -0.151 0.000 1.110 21 T CB -0.270 68.500 68.868 -0.163 0.000 0.921 21 T HN 0.500 nan 8.240 nan 0.000 0.480 22 H N 2.507 121.474 119.070 -0.172 0.000 3.092 22 H HA 0.027 4.583 4.556 0.000 0.000 0.332 22 H C -1.626 173.573 175.328 -0.214 0.000 1.029 22 H CA -0.547 55.292 56.048 -0.348 0.000 1.376 22 H CB 0.563 29.817 29.762 -0.847 0.000 1.329 22 H HN 0.276 nan 8.280 nan 0.000 0.598 23 P HA -0.011 nan 4.420 nan 0.000 0.255 23 P C -0.138 177.192 177.300 0.050 0.000 1.301 23 P CA 0.038 63.202 63.100 0.107 0.000 0.817 23 P CB 0.338 32.228 31.700 0.317 0.000 1.259 24 N N 1.975 120.636 118.700 -0.064 0.000 2.524 24 N HA 0.228 4.968 4.740 0.000 0.000 0.283 24 N C -2.234 173.000 175.510 -0.461 0.000 1.142 24 N CA -1.849 51.080 53.050 -0.202 0.000 0.984 24 N CB 0.240 38.744 38.487 0.029 0.000 1.155 24 N HN 0.134 nan 8.380 nan 0.000 0.467 25 P HA 0.040 nan 4.420 nan 0.000 0.271 25 P C -0.496 176.572 177.300 -0.387 0.000 1.244 25 P CA -0.184 62.434 63.100 -0.804 0.000 0.793 25 P CB 0.736 31.833 31.700 -1.005 0.000 0.984 26 N N -0.325 118.212 118.700 -0.271 0.000 2.529 26 N HA 0.319 5.059 4.740 0.000 0.000 0.278 26 N C -0.647 174.789 175.510 -0.124 0.000 1.146 26 N CA -0.104 52.860 53.050 -0.143 0.000 0.980 26 N CB 0.908 39.311 38.487 -0.140 0.000 1.124 26 N HN 0.152 nan 8.380 nan 0.000 0.458 27 V N 0.028 119.916 119.914 -0.043 0.000 2.777 27 V HA 0.582 4.702 4.120 0.000 0.000 0.306 27 V C 0.228 176.358 176.094 0.061 0.000 1.112 27 V CA -0.994 61.282 62.300 -0.039 0.000 0.917 27 V CB 2.041 33.788 31.823 -0.125 0.000 1.018 27 V HN 0.788 nan 8.190 nan 0.000 0.426 28 G N 1.238 110.070 108.800 0.052 0.000 2.453 28 G HA2 0.647 4.607 3.960 0.000 0.000 0.323 28 G HA3 0.647 4.607 3.960 0.000 0.000 0.323 28 G C -1.280 173.676 174.900 0.094 0.000 1.198 28 G CA -0.627 44.533 45.100 0.100 0.000 0.959 28 G HN 0.917 nan 8.290 nan 0.000 0.482 29 C N 1.261 120.634 119.300 0.122 0.000 2.608 29 C HA 0.738 5.198 4.460 0.000 0.000 0.325 29 C C -0.942 174.121 174.990 0.122 0.000 1.147 29 C CA -0.294 58.792 59.018 0.113 0.000 1.359 29 C CB 0.567 28.366 27.740 0.098 0.000 1.912 29 C HN 0.603 nan 8.230 nan 0.000 0.466 30 V N 7.123 127.122 119.914 0.142 0.000 2.577 30 V HA 0.538 4.658 4.120 0.000 0.000 0.303 30 V C -0.437 175.743 176.094 0.144 0.000 1.042 30 V CA -0.281 62.100 62.300 0.135 0.000 0.872 30 V CB 1.825 33.729 31.823 0.134 0.000 0.998 30 V HN 0.758 nan 8.190 nan 0.000 0.423 31 I N 5.274 125.888 120.570 0.073 0.000 2.382 31 I HA 0.468 4.638 4.170 0.000 0.000 0.285 31 I C -0.508 175.595 176.117 -0.023 0.000 1.007 31 I CA -0.698 60.622 61.300 0.033 0.000 1.142 31 I CB 1.820 39.831 38.000 0.019 0.000 1.289 31 I HN 0.260 nan 8.210 nan 0.000 0.453 32 V N 6.514 126.391 119.914 -0.062 0.000 2.472 32 V HA 0.474 4.594 4.120 0.000 0.000 0.290 32 V C 0.119 176.169 176.094 -0.073 0.000 1.037 32 V CA -0.656 61.550 62.300 -0.157 0.000 0.908 32 V CB 1.826 33.400 31.823 -0.415 0.000 0.985 32 V HN 0.527 nan 8.190 nan 0.000 0.454 33 K N 2.679 123.050 120.400 -0.047 0.000 2.463 33 K HA 0.270 4.590 4.320 0.000 0.000 0.255 33 K C -0.508 176.094 176.600 0.003 0.000 0.942 33 K CA -0.426 55.852 56.287 -0.016 0.000 0.814 33 K CB 1.364 33.860 32.500 -0.007 0.000 1.122 33 K HN 0.799 nan 8.250 nan 0.000 0.425 34 D N 2.744 123.153 120.400 0.015 0.000 2.692 34 D HA -0.208 4.432 4.640 0.000 0.000 0.233 34 D C 0.541 176.868 176.300 0.045 0.000 1.172 34 D CA 1.841 55.860 54.000 0.031 0.000 0.636 34 D CB -0.761 40.053 40.800 0.023 0.000 1.028 34 D HN 1.053 nan 8.370 nan 0.000 0.419 35 G N 0.435 109.272 108.800 0.061 0.000 2.176 35 G HA2 -0.286 3.674 3.960 0.000 0.000 0.252 35 G HA3 -0.286 3.674 3.960 0.000 0.000 0.252 35 G C -0.013 174.955 174.900 0.113 0.000 1.024 35 G CA 0.788 45.958 45.100 0.116 0.000 0.755 35 G HN 0.713 nan 8.290 nan 0.000 0.507 36 E N -0.922 119.312 120.200 0.056 0.000 2.331 36 E HA 0.638 4.988 4.350 0.000 0.000 0.275 36 E C -0.336 176.275 176.600 0.019 0.000 0.895 36 E CA -1.536 54.903 56.400 0.065 0.000 0.753 36 E CB 1.563 31.298 29.700 0.057 0.000 1.216 36 E HN 0.152 nan 8.360 nan 0.000 0.434 37 I N 3.322 123.922 120.570 0.050 0.000 2.494 37 I HA -0.029 4.141 4.170 0.000 0.000 0.289 37 I C 1.202 177.337 176.117 0.030 0.000 1.106 37 I CA -0.175 61.140 61.300 0.026 0.000 1.369 37 I CB 0.881 38.934 38.000 0.089 0.000 1.410 37 I HN 0.605 nan 8.210 nan 0.000 0.523 38 V N 3.078 123.000 119.914 0.013 0.000 3.471 38 V HA 0.469 4.589 4.120 0.000 0.000 0.258 38 V C 0.788 176.899 176.094 0.028 0.000 1.192 38 V CA 0.479 62.791 62.300 0.020 0.000 1.116 38 V CB -0.206 31.623 31.823 0.010 0.000 0.792 38 V HN 0.756 nan 8.190 nan 0.000 0.459 39 G N -0.540 108.281 108.800 0.035 0.000 2.755 39 G HA2 0.628 4.588 3.960 0.000 0.000 0.297 39 G HA3 0.628 4.588 3.960 0.000 0.000 0.297 39 G C -1.604 173.334 174.900 0.064 0.000 1.441 39 G CA -0.473 44.656 45.100 0.048 0.000 0.964 39 G HN 0.211 nan 8.290 nan 0.000 0.540 40 E N -0.605 119.643 120.200 0.079 0.000 2.367 40 E HA 0.761 5.111 4.350 0.000 0.000 0.273 40 E C -0.338 176.335 176.600 0.123 0.000 0.903 40 E CA -1.003 55.459 56.400 0.103 0.000 0.764 40 E CB 2.978 32.741 29.700 0.104 0.000 1.252 40 E HN 0.982 nan 8.360 nan 0.000 0.446 41 G N 0.974 109.871 108.800 0.162 0.000 2.489 41 G HA2 0.509 4.469 3.960 0.000 0.000 0.291 41 G HA3 0.509 4.469 3.960 0.000 0.000 0.291 41 G C -2.073 172.974 174.900 0.245 0.000 1.487 41 G CA -0.677 44.515 45.100 0.153 0.000 0.795 41 G HN 0.487 nan 8.290 nan 0.000 0.513 42 Y N -1.592 118.756 120.300 0.081 0.000 2.677 42 Y HA 0.741 5.291 4.550 0.000 0.000 0.334 42 Y C -0.963 175.017 175.900 0.134 0.000 1.196 42 Y CA -1.555 56.594 58.100 0.082 0.000 1.059 42 Y CB 0.956 39.430 38.460 0.023 0.000 1.315 42 Y HN 0.715 nan 8.280 nan 0.000 0.455 43 H N 2.143 121.288 119.070 0.126 0.000 2.899 43 H HA 0.299 4.855 4.556 0.000 0.000 0.303 43 H C 0.159 175.520 175.328 0.056 0.000 1.042 43 H CA 0.680 56.756 56.048 0.046 0.000 1.479 43 H CB 1.556 31.331 29.762 0.022 0.000 1.493 43 H HN 0.864 nan 8.280 nan 0.000 0.534 44 Q N 3.079 122.730 119.800 -0.249 0.000 2.240 44 Q HA 0.254 4.595 4.340 0.000 0.000 0.194 44 Q C 0.350 176.222 176.000 -0.213 0.000 0.982 44 Q CA 0.432 56.140 55.803 -0.158 0.000 0.842 44 Q CB 0.520 29.153 28.738 -0.175 0.000 0.941 44 Q HN 0.495 nan 8.270 nan 0.000 0.516 45 R N -0.767 119.563 120.500 -0.284 0.000 2.797 45 R HA 0.499 4.839 4.340 0.000 0.000 0.251 45 R C 0.642 176.776 176.300 -0.278 0.000 1.107 45 R CA 0.282 56.265 56.100 -0.194 0.000 1.084 45 R CB 0.913 31.153 30.300 -0.100 0.000 1.205 45 R HN 0.261 nan 8.270 nan 0.000 0.515 46 A N 0.419 123.181 122.820 -0.096 0.000 1.897 46 A HA -0.019 4.301 4.320 0.000 0.000 0.215 46 A C 1.626 179.237 177.584 0.045 0.000 1.181 46 A CA 1.697 53.736 52.037 0.003 0.000 0.620 46 A CB -0.568 18.467 19.000 0.059 0.000 0.821 46 A HN 0.762 nan 8.150 nan 0.000 0.443 47 G N -0.814 107.995 108.800 0.014 0.000 3.233 47 G HA2 0.327 4.287 3.960 0.000 0.000 0.227 47 G HA3 0.327 4.287 3.960 0.000 0.000 0.227 47 G C 0.268 175.170 174.900 0.005 0.000 1.175 47 G CA 0.009 45.125 45.100 0.026 0.000 0.781 47 G HN 0.415 nan 8.290 nan 0.000 0.542 48 E N 0.974 121.161 120.200 -0.022 0.000 2.283 48 E HA 0.420 4.770 4.350 0.000 0.000 0.267 48 E C -1.995 174.625 176.600 0.034 0.000 1.045 48 E CA -1.930 54.459 56.400 -0.019 0.000 0.884 48 E CB 1.402 31.051 29.700 -0.086 0.000 1.106 48 E HN 0.012 nan 8.360 nan 0.000 0.408 49 P HA 0.110 nan 4.420 nan 0.000 0.274 49 P C -0.732 176.581 177.300 0.023 0.000 1.231 49 P CA -0.017 63.001 63.100 -0.137 0.000 0.790 49 P CB 0.457 31.987 31.700 -0.284 0.000 0.951 50 H N -0.088 118.995 119.070 0.022 0.000 2.836 50 H HA 0.107 4.663 4.556 0.000 0.000 0.368 50 H C 1.665 177.041 175.328 0.081 0.000 1.164 50 H CA -0.115 55.969 56.048 0.060 0.000 1.425 50 H CB 0.502 30.233 29.762 -0.051 0.000 1.414 50 H HN 0.513 nan 8.280 nan 0.000 0.614 51 A N 2.502 125.485 122.820 0.271 0.000 1.859 51 A HA -0.286 4.034 4.320 0.000 0.000 0.217 51 A C 2.059 179.731 177.584 0.146 0.000 1.198 51 A CA 2.097 54.266 52.037 0.219 0.000 0.629 51 A CB -0.705 18.395 19.000 0.168 0.000 0.830 51 A HN 0.904 nan 8.150 nan 0.000 0.446 52 E N -0.335 119.923 120.200 0.097 0.000 2.208 52 E HA -0.193 4.157 4.350 0.000 0.000 0.202 52 E C 1.788 178.409 176.600 0.035 0.000 1.014 52 E CA 1.671 58.106 56.400 0.059 0.000 0.819 52 E CB -0.501 29.223 29.700 0.040 0.000 0.735 52 E HN 0.459 nan 8.360 nan 0.000 0.469 53 V N 0.096 120.011 119.914 0.001 0.000 2.407 53 V HA -0.198 3.922 4.120 0.000 0.000 0.245 53 V C 1.744 177.767 176.094 -0.117 0.000 1.041 53 V CA 1.944 64.190 62.300 -0.090 0.000 1.040 53 V CB -0.644 31.076 31.823 -0.170 0.000 0.671 53 V HN 0.291 nan 8.190 nan 0.000 0.455 54 H N 0.823 119.895 119.070 0.002 0.000 2.319 54 H HA -0.081 4.475 4.556 0.000 0.000 0.299 54 H C 2.353 177.681 175.328 0.000 0.000 1.092 54 H CA 1.767 57.805 56.048 -0.016 0.000 1.302 54 H CB -0.362 29.369 29.762 -0.051 0.000 1.373 54 H HN 0.428 nan 8.280 nan 0.000 0.497 55 A N 0.660 123.558 122.820 0.130 0.000 1.917 55 A HA -0.180 4.140 4.320 0.000 0.000 0.219 55 A C 2.035 179.651 177.584 0.053 0.000 1.182 55 A CA 1.653 53.743 52.037 0.088 0.000 0.633 55 A CB -0.504 18.546 19.000 0.082 0.000 0.819 55 A HN 0.225 nan 8.150 nan 0.000 0.448 56 L N -0.902 120.340 121.223 0.031 0.000 2.179 56 L HA 0.102 4.442 4.340 0.000 0.000 0.208 56 L C 1.752 178.628 176.870 0.009 0.000 1.096 56 L CA 0.954 55.801 54.840 0.013 0.000 0.779 56 L CB -0.871 41.187 42.059 -0.002 0.000 0.922 56 L HN 0.410 nan 8.230 nan 0.000 0.443 60 G N 0.390 109.196 108.800 0.010 0.000 2.582 60 G HA2 -0.345 3.615 3.960 0.000 0.000 0.300 60 G HA3 -0.345 3.615 3.960 0.000 0.000 0.300 60 G C 0.689 175.590 174.900 0.002 0.000 1.300 60 G CA 1.510 46.613 45.100 0.005 0.000 0.959 60 G HN 1.250 nan 8.290 nan 0.000 0.548 61 E N 0.153 120.354 120.200 0.001 0.000 2.233 61 E HA -0.153 4.197 4.350 0.000 0.000 0.199 61 E C 2.287 178.887 176.600 -0.000 0.000 1.004 61 E CA 2.240 58.640 56.400 -0.000 0.000 0.819 61 E CB -0.213 29.487 29.700 0.000 0.000 0.738 61 E HN 0.580 nan 8.360 nan 0.000 0.478 62 K N -0.829 119.572 120.400 0.002 0.000 2.504 62 K HA 0.058 4.378 4.320 0.000 0.000 0.195 62 K C 1.727 178.326 176.600 -0.002 0.000 1.036 62 K CA 0.530 56.818 56.287 0.002 0.000 0.984 62 K CB 0.075 32.578 32.500 0.005 0.000 0.788 62 K HN 0.191 nan 8.250 nan 0.000 0.488 63 A N 1.534 124.352 122.820 -0.003 0.000 2.014 63 A HA -0.139 4.181 4.320 0.000 0.000 0.218 63 A C 1.735 179.311 177.584 -0.013 0.000 1.163 63 A CA 1.049 53.081 52.037 -0.008 0.000 0.652 63 A CB -0.117 18.879 19.000 -0.007 0.000 0.808 63 A HN 0.138 nan 8.150 nan 0.000 0.449 64 K N -0.524 119.870 120.400 -0.010 0.000 2.015 64 K HA -0.222 4.098 4.320 0.000 0.000 0.220 64 K C 2.172 178.764 176.600 -0.013 0.000 1.055 64 K CA 1.626 57.906 56.287 -0.011 0.000 0.951 64 K CB -0.804 31.691 32.500 -0.008 0.000 0.725 64 K HN 0.470 nan 8.250 nan 0.000 0.449 65 G N 0.656 109.450 108.800 -0.010 0.000 2.672 65 G HA2 -0.172 3.788 3.960 0.000 0.000 0.218 65 G HA3 -0.172 3.788 3.960 0.000 0.000 0.218 65 G C 0.509 175.399 174.900 -0.015 0.000 1.238 65 G CA 1.501 46.595 45.100 -0.009 0.000 0.791 65 G HN 0.627 nan 8.290 nan 0.000 0.606 66 A N -3.249 119.558 122.820 -0.022 0.000 2.493 66 A HA 0.610 4.930 4.320 0.000 0.000 0.300 66 A C 0.124 177.675 177.584 -0.055 0.000 1.152 66 A CA 0.275 52.292 52.037 -0.033 0.000 0.643 66 A CB -0.253 18.737 19.000 -0.017 0.000 1.316 66 A HN 1.009 nan 8.150 nan 0.000 0.469 67 T N 0.402 114.903 114.554 -0.088 0.000 2.222 67 T HA 0.229 4.580 4.350 0.000 0.000 0.214 67 T C 0.210 174.798 174.700 -0.186 0.000 1.016 67 T CA 1.203 63.196 62.100 -0.179 0.000 1.386 67 T CB -0.720 68.019 68.868 -0.216 0.000 1.003 67 T HN 2.160 nan 8.240 nan 0.000 0.403 68 A N 3.713 126.374 122.820 -0.265 0.000 2.311 68 A HA 0.616 4.936 4.320 0.000 0.000 0.306 68 A C -0.808 176.602 177.584 -0.290 0.000 1.189 68 A CA -0.843 51.094 52.037 -0.166 0.000 0.791 68 A CB 0.820 19.767 19.000 -0.087 0.000 1.172 68 A HN 0.754 nan 8.150 nan 0.000 0.481 69 Y N 2.342 122.647 120.300 0.008 0.000 2.425 69 Y HA 0.432 4.982 4.550 0.000 0.000 0.347 69 Y C 0.584 176.500 175.900 0.027 0.000 0.976 69 Y CA -0.355 57.764 58.100 0.032 0.000 1.190 69 Y CB 1.261 39.759 38.460 0.063 0.000 1.136 69 Y HN 0.569 nan 8.280 nan 0.000 0.517 70 V N -0.182 119.803 119.914 0.119 0.000 2.769 70 V HA 0.430 4.551 4.120 0.000 0.000 0.312 70 V C 0.543 176.682 176.094 0.076 0.000 1.058 70 V CA -0.747 61.601 62.300 0.080 0.000 0.952 70 V CB 1.684 33.526 31.823 0.033 0.000 1.019 70 V HN 0.711 nan 8.190 nan 0.000 0.445 71 T N 1.846 116.428 114.554 0.048 0.000 3.014 71 T HA 0.213 4.563 4.350 0.000 0.000 0.263 71 T C 0.099 174.810 174.700 0.019 0.000 1.078 71 T CA 1.259 63.378 62.100 0.031 0.000 1.135 71 T CB -0.304 68.570 68.868 0.011 0.000 0.895 71 T HN 0.562 nan 8.240 nan 0.000 0.480 72 L N 1.294 122.519 121.223 0.003 0.000 2.493 72 L HA 0.575 4.915 4.340 0.000 0.000 0.265 72 L C -0.550 176.314 176.870 -0.010 0.000 0.954 72 L CA -0.878 53.961 54.840 -0.002 0.000 0.844 72 L CB 0.894 42.936 42.059 -0.028 0.000 1.302 72 L HN 0.118 nan 8.230 nan 0.000 0.405 73 E N 5.125 125.325 120.200 -0.000 0.000 2.966 73 E HA 0.097 4.447 4.350 0.000 0.000 0.254 73 E C -2.330 174.255 176.600 -0.024 0.000 0.923 73 E CA -0.235 56.160 56.400 -0.009 0.000 0.960 73 E CB -1.158 28.531 29.700 -0.019 0.000 0.901 73 E HN 0.520 nan 8.360 nan 0.000 0.525 74 P HA 0.357 nan 4.420 nan 0.000 0.268 74 P C -0.379 176.906 177.300 -0.025 0.000 1.282 74 P CA -0.093 62.989 63.100 -0.031 0.000 0.880 74 P CB -0.359 31.331 31.700 -0.017 0.000 0.971 83 P HA 0.363 nan 4.420 nan 0.000 0.288 83 P C 0.589 177.897 177.300 0.013 0.000 1.363 83 P CA -0.408 62.698 63.100 0.010 0.000 0.837 83 P CB 0.993 32.696 31.700 0.005 0.000 0.981 84 C N 1.638 120.959 119.300 0.034 0.000 2.432 84 C HA -0.104 4.356 4.460 0.000 0.000 0.280 84 C C 2.398 177.401 174.990 0.021 0.000 1.353 84 C CA 0.641 59.685 59.018 0.045 0.000 1.766 84 C CB -1.011 26.791 27.740 0.102 0.000 1.924 84 C HN 0.744 nan 8.230 nan 0.000 0.509 85 C N -0.157 119.152 119.300 0.013 0.000 2.464 85 C HA -0.007 4.453 4.460 0.000 0.000 0.278 85 C C 2.330 177.317 174.990 -0.004 0.000 1.375 85 C CA 1.227 60.246 59.018 0.002 0.000 1.761 85 C CB -1.213 26.528 27.740 0.002 0.000 1.944 85 C HN 0.668 nan 8.230 nan 0.000 0.509 86 D N 1.157 121.556 120.400 -0.003 0.000 2.097 86 D HA -0.089 4.551 4.640 0.000 0.000 0.195 86 D C 2.253 178.547 176.300 -0.010 0.000 0.989 86 D CA 1.693 55.688 54.000 -0.008 0.000 0.827 86 D CB -0.241 40.554 40.800 -0.007 0.000 0.966 86 D HN 0.373 nan 8.370 nan 0.000 0.456 87 A N 0.439 123.254 122.820 -0.009 0.000 1.884 87 A HA -0.226 4.094 4.320 0.000 0.000 0.219 87 A C 2.244 179.821 177.584 -0.012 0.000 1.197 87 A CA 1.693 53.723 52.037 -0.012 0.000 0.637 87 A CB -1.056 17.937 19.000 -0.012 0.000 0.827 87 A HN 0.361 nan 8.150 nan 0.000 0.450 88 L N -0.258 120.959 121.223 -0.010 0.000 2.056 88 L HA -0.088 4.252 4.340 0.000 0.000 0.207 88 L C 2.352 179.211 176.870 -0.018 0.000 1.078 88 L CA 1.605 56.437 54.840 -0.014 0.000 0.749 88 L CB -0.480 41.571 42.059 -0.014 0.000 0.901 88 L HN 0.482 nan 8.230 nan 0.000 0.433 89 I N -1.063 119.496 120.570 -0.018 0.000 2.179 89 I HA -0.307 3.864 4.170 0.000 0.000 0.242 89 I C 2.581 178.687 176.117 -0.019 0.000 1.088 89 I CA 1.114 62.402 61.300 -0.021 0.000 1.357 89 I CB -0.722 37.265 38.000 -0.022 0.000 1.051 89 I HN 0.274 nan 8.210 nan 0.000 0.409 90 A N 1.066 123.877 122.820 -0.016 0.000 1.873 90 A HA -0.262 4.058 4.320 0.000 0.000 0.218 90 A C 2.574 180.150 177.584 -0.014 0.000 1.193 90 A CA 2.315 54.343 52.037 -0.015 0.000 0.629 90 A CB -1.038 17.953 19.000 -0.014 0.000 0.826 90 A HN 0.450 nan 8.150 nan 0.000 0.447 91 A N -2.087 120.724 122.820 -0.014 0.000 1.940 91 A HA 0.286 4.606 4.320 0.000 0.000 0.219 91 A C 2.061 179.637 177.584 -0.014 0.000 1.176 91 A CA 2.068 54.097 52.037 -0.013 0.000 0.631 91 A CB -0.965 18.028 19.000 -0.012 0.000 0.814 91 A HN 2.130 nan 8.150 nan 0.000 0.446 92 G N -1.716 107.074 108.800 -0.017 0.000 2.141 92 G HA2 0.060 4.020 3.960 0.000 0.000 0.164 92 G HA3 0.060 4.020 3.960 0.000 0.000 0.164 92 G C 0.263 175.150 174.900 -0.022 0.000 1.009 92 G CA 0.326 45.414 45.100 -0.019 0.000 0.677 92 G HN 1.800 nan 8.290 nan 0.000 0.508 93 V N -0.383 119.515 119.914 -0.027 0.000 2.521 93 V HA 0.778 4.898 4.120 0.000 0.000 0.286 93 V C 0.793 176.864 176.094 -0.038 0.000 1.034 93 V CA 0.213 62.493 62.300 -0.034 0.000 1.045 93 V CB 0.888 32.685 31.823 -0.042 0.000 0.974 93 V HN 1.819 nan 8.190 nan 0.000 0.480 94 A N 5.662 128.460 122.820 -0.037 0.000 2.351 94 A HA 0.651 4.971 4.320 0.000 0.000 0.257 94 A C 0.657 178.206 177.584 -0.058 0.000 1.087 94 A CA 0.040 52.054 52.037 -0.039 0.000 0.798 94 A CB -0.023 18.959 19.000 -0.029 0.000 1.033 94 A HN 1.712 nan 8.150 nan 0.000 0.488 95 R N -1.422 119.041 120.500 -0.060 0.000 1.270 95 R HA -0.036 4.304 4.340 0.000 0.000 0.409 95 R C -0.813 175.410 176.300 -0.128 0.000 1.343 95 R CA 0.918 56.966 56.100 -0.087 0.000 1.285 95 R CB -1.242 29.002 30.300 -0.093 0.000 3.625 95 R HN 2.020 nan 8.270 nan 0.000 0.485 96 V N 3.085 122.926 119.914 -0.122 0.000 2.841 96 V HA 0.849 4.969 4.120 0.000 0.000 0.310 96 V C -0.966 175.045 176.094 -0.139 0.000 1.090 96 V CA -0.567 61.639 62.300 -0.157 0.000 0.930 96 V CB 2.578 34.345 31.823 -0.093 0.000 1.014 96 V HN 0.453 nan 8.190 nan 0.000 0.425 97 V N 5.199 124.993 119.914 -0.199 0.000 2.376 97 V HA 0.883 5.003 4.120 0.000 0.000 0.287 97 V C 0.478 176.577 176.094 0.010 0.000 1.015 97 V CA 0.193 62.438 62.300 -0.093 0.000 0.834 97 V CB 1.100 32.833 31.823 -0.149 0.000 1.001 97 V HN 1.409 nan 8.190 nan 0.000 0.428 98 A N 3.439 126.293 122.820 0.056 0.000 2.337 98 A HA 0.842 5.162 4.320 0.000 0.000 0.329 98 A C 0.171 177.816 177.584 0.102 0.000 1.146 98 A CA -0.367 51.715 52.037 0.075 0.000 0.800 98 A CB 1.806 20.841 19.000 0.058 0.000 1.220 98 A HN 0.708 nan 8.150 nan 0.000 0.472 102 D N 1.734 122.119 120.400 -0.024 0.000 2.488 102 D HA 0.044 4.684 4.640 0.000 0.000 0.238 102 D C -1.054 175.244 176.300 -0.004 0.000 1.138 102 D CA -0.743 53.258 54.000 0.001 0.000 0.873 102 D CB 0.976 41.775 40.800 -0.001 0.000 1.183 102 D HN 0.302 nan 8.370 nan 0.000 0.458 103 P HA -0.151 nan 4.420 nan 0.000 0.216 103 P C 0.063 177.342 177.300 -0.036 0.000 1.153 103 P CA 1.069 64.156 63.100 -0.023 0.000 0.848 103 P CB 0.022 31.685 31.700 -0.061 0.000 0.787 107 V N 1.439 121.338 119.914 -0.024 0.000 2.788 107 V HA 0.444 4.564 4.120 0.000 0.000 0.251 107 V C 1.683 177.761 176.094 -0.027 0.000 1.068 107 V CA 1.249 63.532 62.300 -0.028 0.000 1.090 107 V CB 0.069 31.878 31.823 -0.024 0.000 0.710 107 V HN 1.235 nan 8.190 nan 0.000 0.467 108 A N 1.160 123.968 122.820 -0.020 0.000 2.906 108 A HA 0.544 4.864 4.320 0.000 0.000 0.289 108 A C 1.105 178.674 177.584 -0.025 0.000 1.675 108 A CA 0.614 52.642 52.037 -0.015 0.000 1.372 108 A CB -0.851 18.147 19.000 -0.004 0.000 1.091 108 A HN 0.507 nan 8.150 nan 0.000 0.579 109 G N -0.575 108.203 108.800 -0.037 0.000 4.165 109 G HA2 0.362 4.322 3.960 0.000 0.000 0.287 109 G HA3 0.362 4.322 3.960 0.000 0.000 0.287 109 G C 0.906 175.773 174.900 -0.056 0.000 1.019 109 G CA 0.685 45.749 45.100 -0.059 0.000 0.806 109 G HN 0.839 nan 8.290 nan 0.000 0.447 110 R N 0.345 120.831 120.500 -0.024 0.000 2.223 110 R HA 0.384 4.724 4.340 0.000 0.000 0.198 110 R C 2.520 178.857 176.300 0.061 0.000 0.984 110 R CA 1.435 57.543 56.100 0.014 0.000 1.018 110 R CB -1.106 29.203 30.300 0.014 0.000 0.945 110 R HN 0.466 nan 8.270 nan 0.000 0.479 111 G N 1.614 110.430 108.800 0.027 0.000 2.656 111 G HA2 -0.350 3.610 3.960 0.000 0.000 0.223 111 G HA3 -0.350 3.610 3.960 0.000 0.000 0.223 111 G C 1.609 176.529 174.900 0.033 0.000 1.130 111 G CA 1.374 46.489 45.100 0.024 0.000 0.758 111 G HN 0.477 nan 8.290 nan 0.000 0.608 112 L N -1.513 119.730 121.223 0.035 0.000 2.156 112 L HA 0.025 4.365 4.340 0.000 0.000 0.208 112 L C 2.517 179.438 176.870 0.085 0.000 1.095 112 L CA 0.855 55.721 54.840 0.044 0.000 0.770 112 L CB -0.331 41.746 42.059 0.031 0.000 0.914 112 L HN 0.292 nan 8.230 nan 0.000 0.439 113 Y N 0.673 120.960 120.300 -0.022 0.000 2.200 113 Y HA -0.252 4.298 4.550 0.000 0.000 0.290 113 Y C 2.812 178.705 175.900 -0.011 0.000 1.137 113 Y CA 1.462 59.553 58.100 -0.014 0.000 1.163 113 Y CB -0.177 38.274 38.460 -0.016 0.000 0.988 113 Y HN -0.020 nan 8.280 nan 0.000 0.518 114 R N -0.069 120.454 120.500 0.039 0.000 2.103 114 R HA -0.204 4.136 4.340 0.000 0.000 0.242 114 R C 2.147 178.400 176.300 -0.079 0.000 1.142 114 R CA 2.102 58.181 56.100 -0.035 0.000 0.960 114 R CB -0.454 29.855 30.300 0.015 0.000 0.858 114 R HN 0.432 nan 8.270 nan 0.000 0.439 115 L N -0.331 120.861 121.223 -0.052 0.000 2.023 115 L HA -0.159 4.181 4.340 0.000 0.000 0.205 115 L C 2.706 179.525 176.870 -0.086 0.000 1.073 115 L CA 1.412 56.219 54.840 -0.055 0.000 0.745 115 L CB -0.654 41.386 42.059 -0.031 0.000 0.900 115 L HN 0.317 nan 8.230 nan 0.000 0.435 116 Q N -0.109 119.633 119.800 -0.097 0.000 2.156 116 Q HA -0.343 3.997 4.340 0.000 0.000 0.211 116 Q C 2.246 178.141 176.000 -0.176 0.000 0.995 116 Q CA 2.122 57.853 55.803 -0.119 0.000 0.877 116 Q CB -0.028 28.642 28.738 -0.113 0.000 0.920 116 Q HN 0.308 nan 8.270 nan 0.000 0.416 117 Q N -0.626 119.014 119.800 -0.266 0.000 2.135 117 Q HA -0.092 4.248 4.340 0.000 0.000 0.204 117 Q C 1.141 177.058 176.000 -0.139 0.000 0.981 117 Q CA 1.660 57.311 55.803 -0.253 0.000 0.856 117 Q CB -0.171 28.396 28.738 -0.285 0.000 0.902 117 Q HN 0.451 nan 8.270 nan 0.000 0.425 118 A N -1.697 121.059 122.820 -0.106 0.000 2.370 118 A HA 0.493 4.813 4.320 0.000 0.000 0.238 118 A C 1.268 178.818 177.584 -0.058 0.000 1.289 118 A CA 0.672 52.667 52.037 -0.070 0.000 0.885 118 A CB -0.559 18.408 19.000 -0.056 0.000 0.961 118 A HN 0.490 nan 8.150 nan 0.000 0.499 119 G N -0.469 108.292 108.800 -0.064 0.000 2.258 119 G HA2 -0.230 3.730 3.960 0.000 0.000 0.233 119 G HA3 -0.230 3.730 3.960 0.000 0.000 0.233 119 G C 0.283 175.157 174.900 -0.043 0.000 1.006 119 G CA -0.029 45.042 45.100 -0.048 0.000 0.620 119 G HN 0.502 nan 8.290 nan 0.000 0.511 120 I N 2.302 122.844 120.570 -0.046 0.000 2.845 120 I HA 0.184 4.354 4.170 0.000 0.000 0.296 120 I C 0.674 176.769 176.117 -0.038 0.000 1.216 120 I CA 0.290 61.565 61.300 -0.042 0.000 1.438 120 I CB 0.395 38.368 38.000 -0.045 0.000 1.342 120 I HN 0.291 nan 8.210 nan 0.000 0.577 121 D N 6.694 127.073 120.400 -0.034 0.000 2.256 121 D HA 0.472 5.112 4.640 0.000 0.000 0.250 121 D C -0.597 175.687 176.300 -0.027 0.000 1.093 121 D CA -0.309 53.675 54.000 -0.025 0.000 0.882 121 D CB 1.309 42.096 40.800 -0.023 0.000 1.185 121 D HN 0.292 nan 8.370 nan 0.000 0.437 122 V N 0.259 120.169 119.914 -0.007 0.000 3.141 122 V HA 0.968 5.088 4.120 0.000 0.000 0.312 122 V C -0.697 175.416 176.094 0.032 0.000 1.157 122 V CA -0.609 61.696 62.300 0.008 0.000 1.041 122 V CB 1.444 33.285 31.823 0.029 0.000 1.071 122 V HN 0.858 nan 8.190 nan 0.000 0.441 123 S N 0.433 116.166 115.700 0.055 0.000 2.580 123 S HA 0.654 5.124 4.470 0.000 0.000 0.281 123 S C -1.205 173.467 174.600 0.120 0.000 1.129 123 S CA -0.619 57.621 58.200 0.067 0.000 0.862 123 S CB 1.508 64.711 63.200 0.004 0.000 1.090 123 S HN 1.931 nan 8.310 nan 0.000 0.451 124 H N -0.940 118.140 119.070 0.015 0.000 2.907 124 H HA 0.825 5.381 4.556 0.000 0.000 0.361 124 H C 0.773 176.114 175.328 0.021 0.000 1.194 124 H CA -0.532 55.528 56.048 0.019 0.000 1.152 124 H CB 1.184 30.956 29.762 0.017 0.000 1.867 124 H HN 1.879 nan 8.280 nan 0.000 0.561 125 G N -0.060 108.766 108.800 0.044 0.000 2.254 125 G HA2 -0.241 3.719 3.960 0.000 0.000 0.225 125 G HA3 -0.241 3.719 3.960 0.000 0.000 0.225 125 G C 0.258 175.156 174.900 -0.002 0.000 1.003 125 G CA 0.129 45.216 45.100 -0.022 0.000 0.622 125 G HN 0.668 nan 8.290 nan 0.000 0.507 130 E N 2.065 122.261 120.200 -0.008 0.000 2.112 130 E HA 0.338 4.688 4.350 0.000 0.000 0.190 130 E C 2.232 178.819 176.600 -0.022 0.000 0.979 130 E CA 1.177 57.566 56.400 -0.019 0.000 0.814 130 E CB -0.257 29.428 29.700 -0.026 0.000 0.762 130 E HN 0.590 nan 8.360 nan 0.000 0.460 131 A N 0.959 123.773 122.820 -0.009 0.000 1.883 131 A HA -0.302 4.019 4.320 0.000 0.000 0.217 131 A C 2.090 179.672 177.584 -0.004 0.000 1.186 131 A CA 1.922 53.956 52.037 -0.006 0.000 0.624 131 A CB -0.598 18.410 19.000 0.013 0.000 0.822 131 A HN 0.199 nan 8.150 nan 0.000 0.444 132 E N -0.803 119.399 120.200 0.004 0.000 2.065 132 E HA -0.296 4.054 4.350 0.000 0.000 0.201 132 E C 2.184 178.773 176.600 -0.018 0.000 1.016 132 E CA 1.962 58.364 56.400 0.003 0.000 0.818 132 E CB -0.215 29.489 29.700 0.008 0.000 0.749 132 E HN 0.632 nan 8.360 nan 0.000 0.453 133 Q N -0.273 119.509 119.800 -0.029 0.000 2.226 133 Q HA -0.078 4.263 4.340 0.000 0.000 0.204 133 Q C 1.907 177.862 176.000 -0.074 0.000 0.975 133 Q CA 0.921 56.693 55.803 -0.052 0.000 0.866 133 Q CB -0.170 28.541 28.738 -0.046 0.000 0.915 133 Q HN 0.394 nan 8.270 nan 0.000 0.440 134 L N -0.228 120.957 121.223 -0.063 0.000 2.395 134 L HA 0.080 4.420 4.340 0.000 0.000 0.218 134 L C -0.012 176.808 176.870 -0.084 0.000 1.130 134 L CA 1.048 55.839 54.840 -0.082 0.000 0.826 134 L CB 0.259 42.275 42.059 -0.073 0.000 0.941 134 L HN 0.128 nan 8.230 nan 0.000 0.451 135 N N -0.855 117.816 118.700 -0.049 0.000 2.598 135 N HA 0.079 4.819 4.740 0.000 0.000 0.295 135 N C 0.545 176.058 175.510 0.004 0.000 1.729 135 N CA -0.038 53.014 53.050 0.003 0.000 0.877 135 N CB 0.590 39.133 38.487 0.093 0.000 1.405 135 N HN 0.206 nan 8.380 nan 0.000 0.491 136 K N 0.550 120.877 120.400 -0.122 0.000 2.034 136 K HA -0.171 4.149 4.320 0.000 0.000 0.214 136 K C 1.942 178.444 176.600 -0.164 0.000 1.051 136 K CA 2.036 58.172 56.287 -0.250 0.000 0.931 136 K CB -0.113 31.997 32.500 -0.651 0.000 0.715 136 K HN 0.245 nan 8.250 nan 0.000 0.446 137 G N 1.115 109.847 108.800 -0.112 0.000 2.552 137 G HA2 -0.300 3.660 3.960 0.000 0.000 0.216 137 G HA3 -0.300 3.660 3.960 0.000 0.000 0.216 137 G C 1.349 176.364 174.900 0.193 0.000 1.240 137 G CA 0.919 46.094 45.100 0.126 0.000 0.796 137 G HN 0.351 nan 8.290 nan 0.000 0.568 138 F N 1.371 121.367 119.950 0.076 0.000 2.154 138 F HA -0.082 4.445 4.527 0.000 0.000 0.301 138 F C 2.390 178.222 175.800 0.052 0.000 1.087 138 F CA 1.342 59.386 58.000 0.073 0.000 1.274 138 F CB -0.150 38.868 39.000 0.030 0.000 1.009 138 F HN 0.064 nan 8.300 nan 0.000 0.485 139 L N 0.261 121.482 121.223 -0.002 0.000 2.046 139 L HA -0.236 4.104 4.340 0.000 0.000 0.208 139 L C 2.611 179.415 176.870 -0.110 0.000 1.077 139 L CA 1.998 56.771 54.840 -0.113 0.000 0.747 139 L CB -0.748 41.319 42.059 0.014 0.000 0.896 139 L HN 0.165 nan 8.230 nan 0.000 0.432 140 K N 0.077 120.474 120.400 -0.005 0.000 2.025 140 K HA -0.125 4.195 4.320 0.000 0.000 0.207 140 K C 1.534 178.152 176.600 0.031 0.000 1.049 140 K CA 0.502 56.817 56.287 0.047 0.000 0.933 140 K CB 0.076 32.671 32.500 0.158 0.000 0.714 140 K HN 0.026 nan 8.250 nan 0.000 0.438 144 T N -1.857 112.720 114.554 0.039 0.000 2.948 144 T HA 0.535 4.885 4.350 0.000 0.000 0.285 144 T C 1.442 176.273 174.700 0.219 0.000 1.019 144 T CA 0.043 62.209 62.100 0.110 0.000 1.013 144 T CB 2.205 71.116 68.868 0.071 0.000 1.117 144 T HN 0.202 nan 8.240 nan 0.000 0.533 145 G N 0.033 109.069 108.800 0.394 0.000 2.469 145 G HA2 0.030 3.990 3.960 0.000 0.000 0.220 145 G HA3 0.030 3.990 3.960 0.000 0.000 0.220 145 G C 0.094 175.115 174.900 0.202 0.000 1.136 145 G CA 0.540 45.791 45.100 0.251 0.000 0.759 145 G HN 0.581 nan 8.290 nan 0.000 0.562 146 F N 0.766 120.727 119.950 0.017 0.000 2.450 146 F HA 0.554 5.082 4.527 0.000 0.000 0.328 146 F C -2.035 173.804 175.800 0.065 0.000 1.068 146 F CA -3.355 54.666 58.000 0.035 0.000 1.007 146 F CB 1.186 40.200 39.000 0.022 0.000 1.251 146 F HN -0.193 nan 8.300 nan 0.000 0.492 147 P HA 0.142 nan 4.420 nan 0.000 0.281 147 P C -1.438 176.024 177.300 0.269 0.000 1.264 147 P CA -0.479 62.768 63.100 0.245 0.000 0.824 147 P CB 0.540 32.358 31.700 0.196 0.000 1.092 148 Y N 1.209 121.595 120.300 0.143 0.000 2.436 148 Y HA 0.351 4.901 4.550 0.000 0.000 0.343 148 Y C -0.250 175.723 175.900 0.121 0.000 1.008 148 Y CA -0.040 58.133 58.100 0.122 0.000 1.241 148 Y CB -0.206 38.328 38.460 0.125 0.000 1.153 148 Y HN 0.134 nan 8.280 nan 0.000 0.521 149 I N 6.323 126.852 120.570 -0.068 0.000 2.315 149 I HA 0.189 4.359 4.170 0.000 0.000 0.291 149 I C -0.415 175.629 176.117 -0.122 0.000 1.006 149 I CA 0.027 61.305 61.300 -0.036 0.000 1.265 149 I CB 1.218 39.196 38.000 -0.038 0.000 1.387 149 I HN 0.542 nan 8.210 nan 0.000 0.475 150 Q N 5.601 125.409 119.800 0.013 0.000 2.290 150 Q HA 0.547 4.887 4.340 0.000 0.000 0.259 150 Q C -1.242 174.617 176.000 -0.236 0.000 0.941 150 Q CA -0.927 54.865 55.803 -0.017 0.000 0.912 150 Q CB 2.388 31.273 28.738 0.245 0.000 1.244 150 Q HN 0.419 nan 8.270 nan 0.000 0.441 151 L N 4.012 125.061 121.223 -0.291 0.000 2.316 151 L HA 0.401 4.742 4.340 0.000 0.000 0.280 151 L C -1.173 175.417 176.870 -0.466 0.000 1.006 151 L CA -0.572 54.041 54.840 -0.378 0.000 0.836 151 L CB 0.989 42.898 42.059 -0.250 0.000 1.221 151 L HN 0.355 nan 8.230 nan 0.000 0.418 152 K N 5.024 125.027 120.400 -0.661 0.000 2.211 152 K HA 0.689 5.009 4.320 0.000 0.000 0.275 152 K C -1.671 174.759 176.600 -0.284 0.000 1.024 152 K CA -0.206 55.760 56.287 -0.536 0.000 0.887 152 K CB 1.175 33.192 32.500 -0.804 0.000 1.084 152 K HN 0.466 nan 8.250 nan 0.000 0.463 153 L N 3.145 124.260 121.223 -0.180 0.000 2.346 153 L HA 0.625 4.965 4.340 0.000 0.000 0.276 153 L C 0.248 177.120 176.870 0.003 0.000 1.006 153 L CA -0.383 54.386 54.840 -0.119 0.000 0.817 153 L CB 1.784 43.757 42.059 -0.143 0.000 1.272 153 L HN 0.927 nan 8.230 nan 0.000 0.421 154 G N 1.456 110.264 108.800 0.012 0.000 2.372 154 G HA2 0.780 4.740 3.960 0.000 0.000 0.323 154 G HA3 0.780 4.740 3.960 0.000 0.000 0.323 154 G C -1.178 173.731 174.900 0.016 0.000 1.152 154 G CA -0.174 44.971 45.100 0.075 0.000 0.906 154 G HN 0.830 nan 8.290 nan 0.000 0.460 155 A N 1.544 124.386 122.820 0.037 0.000 2.515 155 A HA 0.895 5.215 4.320 0.000 0.000 0.296 155 A C 0.252 177.852 177.584 0.026 0.000 1.094 155 A CA -0.296 51.748 52.037 0.012 0.000 0.718 155 A CB 1.499 20.496 19.000 -0.005 0.000 1.307 155 A HN 1.565 nan 8.150 nan 0.000 0.408 156 S N 0.295 116.005 115.700 0.016 0.000 2.707 156 S HA 0.536 5.006 4.470 0.000 0.000 0.276 156 S C 1.095 175.705 174.600 0.016 0.000 1.179 156 S CA -0.670 57.542 58.200 0.021 0.000 0.992 156 S CB 0.496 63.706 63.200 0.017 0.000 1.030 156 S HN 0.655 nan 8.310 nan 0.000 0.554 157 L N 0.870 122.104 121.223 0.018 0.000 2.043 157 L HA -0.166 4.174 4.340 0.000 0.000 0.212 157 L C 2.062 178.937 176.870 0.008 0.000 1.075 157 L CA 2.179 57.027 54.840 0.014 0.000 0.752 157 L CB -0.692 41.376 42.059 0.015 0.000 0.891 157 L HN 0.887 nan 8.230 nan 0.000 0.432 158 D N -0.914 119.490 120.400 0.007 0.000 2.352 158 D HA -0.009 4.632 4.640 0.000 0.000 0.232 158 D C 1.319 177.619 176.300 -0.000 0.000 1.055 158 D CA 0.879 54.882 54.000 0.004 0.000 0.891 158 D CB 0.067 40.870 40.800 0.005 0.000 0.897 158 D HN 0.381 nan 8.370 nan 0.000 0.529 159 G N 0.214 109.013 108.800 -0.001 0.000 2.157 159 G HA2 -0.288 3.673 3.960 0.000 0.000 0.239 159 G HA3 -0.288 3.673 3.960 0.000 0.000 0.239 159 G C 0.279 175.170 174.900 -0.014 0.000 0.982 159 G CA -0.046 45.048 45.100 -0.009 0.000 0.650 159 G HN 0.489 nan 8.290 nan 0.000 0.527 160 R N -0.456 120.038 120.500 -0.010 0.000 2.691 160 R HA 0.790 5.130 4.340 0.000 0.000 0.259 160 R C -0.232 176.058 176.300 -0.018 0.000 1.048 160 R CA 0.107 56.198 56.100 -0.015 0.000 1.086 160 R CB 1.538 31.834 30.300 -0.007 0.000 1.166 160 R HN 0.250 nan 8.270 nan 0.000 0.526 161 T N -0.161 114.376 114.554 -0.028 0.000 3.071 161 T HA 0.534 4.884 4.350 0.000 0.000 0.311 161 T C -0.558 174.119 174.700 -0.039 0.000 1.042 161 T CA 0.300 62.375 62.100 -0.041 0.000 1.028 161 T CB 1.043 69.862 68.868 -0.082 0.000 1.068 161 T HN 0.943 nan 8.240 nan 0.000 0.451 165 S N -0.791 115.062 115.700 0.254 0.000 2.523 165 S HA 0.532 5.002 4.470 0.000 0.000 0.217 165 S C 1.053 175.733 174.600 0.133 0.000 0.996 165 S CA 0.722 59.038 58.200 0.193 0.000 0.921 165 S CB 0.358 63.680 63.200 0.204 0.000 0.829 165 S HN 2.346 nan 8.310 nan 0.000 0.495 166 G N 1.742 110.605 108.800 0.105 0.000 3.055 166 G HA2 -0.125 3.835 3.960 0.000 0.000 0.686 166 G HA3 -0.125 3.835 3.960 0.000 0.000 0.686 166 G C 0.010 174.510 174.900 -0.667 0.000 1.087 166 G CA -0.103 44.884 45.100 -0.189 0.000 0.779 166 G HN 0.183 nan 8.290 nan 0.000 0.599 167 E N 0.661 120.171 120.200 -1.149 0.000 2.108 167 E HA -0.256 4.094 4.350 0.000 0.000 0.203 167 E C 2.582 178.649 176.600 -0.888 0.000 1.022 167 E CA 2.347 57.692 56.400 -1.759 0.000 0.823 167 E CB -0.182 28.943 29.700 -0.957 0.000 0.744 167 E HN 0.681 nan 8.360 nan 0.000 0.456 168 S N 0.615 116.055 115.700 -0.434 0.000 2.420 168 S HA -0.188 4.282 4.470 0.000 0.000 0.237 168 S C 1.510 176.067 174.600 -0.073 0.000 1.023 168 S CA 1.250 59.334 58.200 -0.194 0.000 0.991 168 S CB -0.136 62.987 63.200 -0.129 0.000 0.792 168 S HN 0.361 nan 8.310 nan 0.000 0.488 169 Q N -0.760 119.030 119.800 -0.016 0.000 2.247 169 Q HA 0.177 4.517 4.340 0.000 0.000 0.204 169 Q C 1.128 177.341 176.000 0.356 0.000 0.872 169 Q CA -0.200 55.685 55.803 0.137 0.000 0.951 169 Q CB -0.288 28.528 28.738 0.129 0.000 1.099 169 Q HN 0.708 nan 8.270 nan 0.000 0.501 170 W N 0.916 122.225 121.300 0.014 0.000 2.304 170 W HA -0.129 4.531 4.660 0.000 0.000 0.315 170 W C 0.448 176.968 176.519 0.002 0.000 1.233 170 W CA 0.367 57.724 57.345 0.020 0.000 1.261 170 W CB 0.285 29.768 29.460 0.038 0.000 1.150 170 W HN 0.037 nan 8.180 nan 0.000 0.494 171 I N 0.115 120.836 120.570 0.252 0.000 2.478 171 I HA 0.096 4.266 4.170 0.000 0.000 0.287 171 I C 0.841 176.983 176.117 0.043 0.000 1.042 171 I CA -0.339 61.011 61.300 0.084 0.000 1.067 171 I CB 1.212 39.207 38.000 -0.008 0.000 1.233 171 I HN -0.205 nan 8.210 nan 0.000 0.431 172 T N 3.560 118.132 114.554 0.030 0.000 2.623 172 T HA -0.041 4.310 4.350 0.000 0.000 0.254 172 T C 1.063 175.765 174.700 0.004 0.000 1.075 172 T CA 1.122 63.238 62.100 0.025 0.000 1.177 172 T CB -0.023 68.864 68.868 0.031 0.000 0.869 172 T HN 0.737 nan 8.240 nan 0.000 0.403 173 S N 2.131 117.830 115.700 -0.003 0.000 2.564 173 S HA 0.142 4.612 4.470 0.000 0.000 0.278 173 S C -1.952 172.636 174.600 -0.020 0.000 1.333 173 S CA -1.198 56.999 58.200 -0.005 0.000 1.048 173 S CB 0.980 64.185 63.200 0.007 0.000 0.900 173 S HN 0.010 nan 8.310 nan 0.000 0.505 174 P HA -0.193 nan 4.420 nan 0.000 0.217 174 P C 1.305 178.588 177.300 -0.028 0.000 1.158 174 P CA 1.579 64.664 63.100 -0.025 0.000 0.887 174 P CB -0.005 31.683 31.700 -0.020 0.000 0.792 175 Q N -1.169 118.622 119.800 -0.015 0.000 2.123 175 Q HA -0.001 4.339 4.340 0.000 0.000 0.199 175 Q C 2.261 178.257 176.000 -0.008 0.000 0.966 175 Q CA 1.685 57.486 55.803 -0.003 0.000 0.845 175 Q CB -1.044 27.706 28.738 0.020 0.000 0.907 175 Q HN 0.185 nan 8.270 nan 0.000 0.439 176 A N 0.860 123.659 122.820 -0.035 0.000 1.873 176 A HA -0.172 4.148 4.320 0.000 0.000 0.215 176 A C 1.995 179.475 177.584 -0.173 0.000 1.186 176 A CA 1.265 53.226 52.037 -0.128 0.000 0.616 176 A CB -0.390 18.499 19.000 -0.184 0.000 0.823 176 A HN 0.184 nan 8.150 nan 0.000 0.442 177 R N -0.962 119.471 120.500 -0.112 0.000 2.103 177 R HA -0.171 4.169 4.340 0.000 0.000 0.242 177 R C 2.525 178.782 176.300 -0.072 0.000 1.142 177 R CA 1.768 57.819 56.100 -0.083 0.000 0.960 177 R CB -0.323 29.945 30.300 -0.054 0.000 0.858 177 R HN 0.516 nan 8.270 nan 0.000 0.439 178 R N 0.428 120.892 120.500 -0.060 0.000 2.096 178 R HA -0.161 4.179 4.340 0.000 0.000 0.235 178 R C 1.554 177.833 176.300 -0.036 0.000 1.127 178 R CA 1.932 57.998 56.100 -0.056 0.000 0.968 178 R CB -0.168 30.103 30.300 -0.049 0.000 0.861 178 R HN 0.164 nan 8.270 nan 0.000 0.440 179 D N -0.766 119.632 120.400 -0.004 0.000 2.097 179 D HA -0.108 4.532 4.640 0.000 0.000 0.197 179 D C 1.820 178.151 176.300 0.051 0.000 0.984 179 D CA 1.022 55.062 54.000 0.067 0.000 0.826 179 D CB 0.236 41.145 40.800 0.181 0.000 0.973 179 D HN -0.001 nan 8.370 nan 0.000 0.460 180 V N 0.723 120.640 119.914 0.005 0.000 2.392 180 V HA -0.229 3.891 4.120 0.000 0.000 0.249 180 V C 2.443 178.431 176.094 -0.177 0.000 1.059 180 V CA 1.363 63.646 62.300 -0.028 0.000 1.051 180 V CB -0.534 31.313 31.823 0.039 0.000 0.658 180 V HN 0.293 nan 8.190 nan 0.000 0.455 181 Q N -0.681 119.052 119.800 -0.111 0.000 2.050 181 Q HA -0.175 4.165 4.340 0.000 0.000 0.202 181 Q C 2.308 178.237 176.000 -0.118 0.000 0.980 181 Q CA 1.433 57.162 55.803 -0.123 0.000 0.840 181 Q CB -0.666 28.012 28.738 -0.100 0.000 0.898 181 Q HN 0.531 nan 8.270 nan 0.000 0.424 182 L N 0.586 121.768 121.223 -0.068 0.000 2.043 182 L HA -0.189 4.151 4.340 0.000 0.000 0.212 182 L C 2.003 178.880 176.870 0.011 0.000 1.075 182 L CA 1.545 56.395 54.840 0.017 0.000 0.752 182 L CB -0.824 41.265 42.059 0.050 0.000 0.891 182 L HN 0.143 nan 8.230 nan 0.000 0.432 183 L N -0.795 120.336 121.223 -0.152 0.000 2.109 183 L HA -0.082 4.258 4.340 0.000 0.000 0.207 183 L C 2.707 179.289 176.870 -0.481 0.000 1.086 183 L CA 1.425 56.094 54.840 -0.285 0.000 0.760 183 L CB -0.955 40.833 42.059 -0.452 0.000 0.910 183 L HN 0.242 nan 8.230 nan 0.000 0.437 184 R N -0.730 119.349 120.500 -0.702 0.000 2.091 184 R HA -0.140 4.200 4.340 0.000 0.000 0.238 184 R C 2.165 178.366 176.300 -0.165 0.000 1.136 184 R CA 1.345 57.078 56.100 -0.611 0.000 0.959 184 R CB -0.469 29.551 30.300 -0.467 0.000 0.856 184 R HN 0.361 nan 8.270 nan 0.000 0.437 185 A N 0.752 123.563 122.820 -0.014 0.000 2.125 185 A HA -0.173 4.147 4.320 0.000 0.000 0.219 185 A C 1.638 179.462 177.584 0.400 0.000 1.156 185 A CA 1.128 53.303 52.037 0.230 0.000 0.671 185 A CB -0.137 19.025 19.000 0.271 0.000 0.794 185 A HN 0.386 nan 8.150 nan 0.000 0.459 186 Q N 0.076 120.022 119.800 0.243 0.000 2.319 186 Q HA 0.150 4.490 4.340 0.000 0.000 0.202 186 Q C -0.069 176.029 176.000 0.163 0.000 0.896 186 Q CA 0.032 55.917 55.803 0.138 0.000 0.942 186 Q CB 0.405 29.119 28.738 -0.040 0.000 1.083 186 Q HN 0.538 nan 8.270 nan 0.000 0.510 187 S N 0.020 115.771 115.700 0.086 0.000 2.616 187 S HA 0.124 4.594 4.470 0.000 0.000 0.277 187 S C 0.343 174.847 174.600 -0.160 0.000 1.234 187 S CA -0.699 57.527 58.200 0.043 0.000 1.028 187 S CB 1.239 64.528 63.200 0.149 0.000 0.988 187 S HN 0.217 nan 8.310 nan 0.000 0.522 188 H N 1.498 120.249 119.070 -0.532 0.000 2.276 188 H HA 0.240 4.796 4.556 0.000 0.000 0.301 188 H C 0.733 175.901 175.328 -0.266 0.000 1.073 188 H CA 1.530 57.209 56.048 -0.614 0.000 1.311 188 H CB -0.355 29.114 29.762 -0.487 0.000 1.379 188 H HN 0.737 nan 8.280 nan 0.000 0.494 189 A N -0.020 122.755 122.820 -0.075 0.000 2.354 189 A HA 0.613 4.933 4.320 0.000 0.000 0.321 189 A C -0.744 176.847 177.584 0.012 0.000 1.125 189 A CA -0.613 51.336 52.037 -0.146 0.000 0.799 189 A CB 1.270 20.116 19.000 -0.258 0.000 1.293 189 A HN 0.246 nan 8.150 nan 0.000 0.452 190 I N 1.026 121.601 120.570 0.007 0.000 2.433 190 I HA 0.417 4.587 4.170 0.000 0.000 0.292 190 I C -0.798 175.353 176.117 0.056 0.000 1.001 190 I CA -0.550 60.836 61.300 0.143 0.000 1.119 190 I CB 1.777 39.896 38.000 0.198 0.000 1.289 190 I HN 0.613 nan 8.210 nan 0.000 0.438 191 L N 5.991 127.256 121.223 0.070 0.000 2.334 191 L HA 0.788 5.128 4.340 0.000 0.000 0.276 191 L C -0.373 176.513 176.870 0.025 0.000 1.014 191 L CA 0.291 55.140 54.840 0.016 0.000 0.815 191 L CB 2.040 44.099 42.059 -0.000 0.000 1.268 191 L HN 0.679 nan 8.230 nan 0.000 0.428 192 T N 1.464 116.030 114.554 0.020 0.000 2.840 192 T HA 0.528 4.878 4.350 0.000 0.000 0.317 192 T C -0.758 173.965 174.700 0.038 0.000 1.401 192 T CA 0.004 62.127 62.100 0.039 0.000 1.028 192 T CB 1.099 70.020 68.868 0.088 0.000 1.317 192 T HN 0.938 nan 8.240 nan 0.000 0.495 193 S N 1.310 117.034 115.700 0.040 0.000 2.655 193 S HA 0.410 4.880 4.470 0.000 0.000 0.265 193 S C 1.668 176.312 174.600 0.074 0.000 1.240 193 S CA 0.317 58.544 58.200 0.044 0.000 0.986 193 S CB 1.017 64.231 63.200 0.022 0.000 0.985 193 S HN 1.137 nan 8.310 nan 0.000 0.562 194 S N 0.706 116.451 115.700 0.075 0.000 2.425 194 S HA 0.062 4.532 4.470 0.000 0.000 0.225 194 S C 2.094 176.736 174.600 0.070 0.000 1.024 194 S CA 0.489 58.739 58.200 0.083 0.000 0.951 194 S CB -1.277 61.969 63.200 0.076 0.000 0.796 194 S HN 1.132 nan 8.310 nan 0.000 0.498 195 A N 2.102 124.959 122.820 0.062 0.000 1.892 195 A HA -0.108 4.212 4.320 0.000 0.000 0.218 195 A C 2.413 180.051 177.584 0.090 0.000 1.188 195 A CA 2.385 54.460 52.037 0.064 0.000 0.631 195 A CB -1.807 17.219 19.000 0.043 0.000 0.822 195 A HN 0.572 nan 8.150 nan 0.000 0.447 196 T N -0.431 114.182 114.554 0.099 0.000 2.821 196 T HA -0.081 4.269 4.350 0.000 0.000 0.267 196 T C 1.893 176.717 174.700 0.205 0.000 1.046 196 T CA 1.508 63.706 62.100 0.162 0.000 1.139 196 T CB -0.402 68.564 68.868 0.163 0.000 0.871 196 T HN 0.211 nan 8.240 nan 0.000 0.454 197 V N 1.689 121.698 119.914 0.159 0.000 2.270 197 V HA -0.102 4.018 4.120 0.000 0.000 0.245 197 V C 2.553 178.753 176.094 0.177 0.000 1.043 197 V CA 1.298 63.693 62.300 0.158 0.000 1.014 197 V CB -0.843 31.042 31.823 0.104 0.000 0.645 197 V HN 0.411 nan 8.190 nan 0.000 0.447 198 L N 0.264 121.562 121.223 0.125 0.000 1.997 198 L HA -0.274 4.066 4.340 0.000 0.000 0.216 198 L C 2.633 179.620 176.870 0.195 0.000 1.074 198 L CA 2.283 57.227 54.840 0.173 0.000 0.763 198 L CB -0.793 41.334 42.059 0.114 0.000 0.890 198 L HN 0.440 nan 8.230 nan 0.000 0.434 199 A N -1.775 121.144 122.820 0.165 0.000 2.067 199 A HA -0.125 4.195 4.320 0.000 0.000 0.217 199 A C 1.615 179.303 177.584 0.173 0.000 1.156 199 A CA 1.336 53.466 52.037 0.155 0.000 0.683 199 A CB -0.103 18.984 19.000 0.146 0.000 0.808 199 A HN 0.420 nan 8.150 nan 0.000 0.455 200 D N -1.528 118.992 120.400 0.199 0.000 2.500 200 D HA 0.054 4.694 4.640 0.000 0.000 0.218 200 D C -0.436 175.911 176.300 0.078 0.000 1.140 200 D CA 0.157 54.252 54.000 0.158 0.000 0.830 200 D CB 0.176 41.137 40.800 0.269 0.000 1.055 200 D HN 0.211 nan 8.370 nan 0.000 0.512 201 D N 1.886 122.370 120.400 0.139 0.000 2.720 201 D HA -0.133 4.507 4.640 0.000 0.000 0.229 201 D C -2.286 174.056 176.300 0.071 0.000 1.198 201 D CA 0.295 54.381 54.000 0.143 0.000 0.639 201 D CB -0.103 40.749 40.800 0.087 0.000 1.003 201 D HN 0.204 nan 8.370 nan 0.000 0.411 202 P HA 0.248 nan 4.420 nan 0.000 0.274 202 P C 0.224 177.539 177.300 0.025 0.000 1.256 202 P CA -0.120 62.969 63.100 -0.018 0.000 0.795 202 P CB 1.106 32.807 31.700 0.000 0.000 1.038 203 A N 0.695 123.510 122.820 -0.008 0.000 2.063 203 A HA 0.181 4.501 4.320 0.000 0.000 0.211 203 A C 1.252 178.851 177.584 0.024 0.000 1.177 203 A CA 0.087 52.133 52.037 0.015 0.000 0.759 203 A CB -0.926 18.072 19.000 -0.003 0.000 0.857 203 A HN 0.550 nan 8.150 nan 0.000 0.468 204 L N 1.141 122.377 121.223 0.022 0.000 3.739 204 L HA -0.203 4.137 4.340 0.000 0.000 0.442 204 L C 0.407 177.297 176.870 0.034 0.000 1.241 204 L CA 0.440 55.313 54.840 0.055 0.000 0.819 204 L CB -2.475 39.641 42.059 0.095 0.000 1.679 204 L HN 0.677 nan 8.230 nan 0.000 0.889 205 T N -4.128 110.433 114.554 0.013 0.000 2.949 205 T HA 0.682 5.033 4.350 0.000 0.000 0.287 205 T C 0.109 174.806 174.700 -0.005 0.000 1.034 205 T CA -0.883 61.220 62.100 0.005 0.000 1.018 205 T CB 2.586 71.455 68.868 0.002 0.000 1.135 205 T HN -0.059 nan 8.240 nan 0.000 0.532 206 V N 2.107 122.019 119.914 -0.004 0.000 2.408 206 V HA 0.361 4.481 4.120 0.000 0.000 0.267 206 V C 0.326 176.412 176.094 -0.014 0.000 1.047 206 V CA -0.679 61.611 62.300 -0.016 0.000 0.937 206 V CB 0.347 32.173 31.823 0.005 0.000 0.999 206 V HN 0.729 nan 8.190 nan 0.000 0.472 207 R N 3.845 124.329 120.500 -0.027 0.000 2.210 207 R HA 0.130 4.470 4.340 0.000 0.000 0.338 207 R C 0.496 176.792 176.300 -0.008 0.000 1.062 207 R CA -0.240 55.854 56.100 -0.009 0.000 0.902 207 R CB 0.320 30.603 30.300 -0.027 0.000 1.050 207 R HN 0.859 nan 8.270 nan 0.000 0.461 208 W N 3.031 124.235 121.300 -0.159 0.000 2.374 208 W HA -0.209 4.451 4.660 0.000 0.000 0.288 208 W C 1.649 178.075 176.519 -0.155 0.000 1.218 208 W CA 1.838 59.056 57.345 -0.212 0.000 1.245 208 W CB 0.143 29.442 29.460 -0.268 0.000 1.126 208 W HN 0.664 nan 8.180 nan 0.000 0.545 209 S N -0.365 115.353 115.700 0.031 0.000 2.399 209 S HA -0.217 4.253 4.470 0.000 0.000 0.231 209 S C 1.287 175.749 174.600 -0.230 0.000 1.022 209 S CA 1.426 59.570 58.200 -0.095 0.000 0.983 209 S CB -0.692 62.522 63.200 0.023 0.000 0.803 209 S HN 0.462 nan 8.310 nan 0.000 0.480 210 E N 0.881 120.969 120.200 -0.187 0.000 2.382 210 E HA 0.231 4.581 4.350 0.000 0.000 0.190 210 E C -0.495 175.969 176.600 -0.227 0.000 1.125 210 E CA -0.114 56.183 56.400 -0.171 0.000 0.929 210 E CB -0.216 29.416 29.700 -0.114 0.000 1.053 210 E HN 0.579 nan 8.360 nan 0.000 0.475 211 L N 1.025 122.027 121.223 -0.367 0.000 2.344 211 L HA 0.169 4.509 4.340 0.000 0.000 0.272 211 L C 0.992 177.671 176.870 -0.319 0.000 1.035 211 L CA -0.985 53.629 54.840 -0.376 0.000 0.807 211 L CB 0.969 42.693 42.059 -0.558 0.000 1.237 211 L HN 0.032 nan 8.230 nan 0.000 0.442 212 D N 0.622 120.894 120.400 -0.213 0.000 2.063 212 D HA -0.047 4.593 4.640 0.000 0.000 0.289 212 D C 0.317 176.523 176.300 -0.157 0.000 1.111 212 D CA 0.208 54.120 54.000 -0.146 0.000 1.023 212 D CB 0.179 40.933 40.800 -0.077 0.000 1.152 212 D HN 0.291 nan 8.370 nan 0.000 0.465 213 E N -0.179 119.966 120.200 -0.091 0.000 2.411 213 E HA 0.081 4.431 4.350 0.000 0.000 0.204 213 E C 1.272 177.850 176.600 -0.035 0.000 1.059 213 E CA -0.054 56.306 56.400 -0.065 0.000 1.112 213 E CB 0.433 30.111 29.700 -0.037 0.000 1.168 213 E HN 0.325 nan 8.360 nan 0.000 0.445 214 Q N -0.782 118.983 119.800 -0.059 0.000 2.269 214 Q HA 0.006 4.346 4.340 0.000 0.000 0.201 214 Q C 1.620 177.586 176.000 -0.057 0.000 0.946 214 Q CA 0.634 56.416 55.803 -0.034 0.000 0.877 214 Q CB -0.410 28.274 28.738 -0.089 0.000 0.963 214 Q HN 0.152 nan 8.270 nan 0.000 0.472 215 T N 1.889 116.334 114.554 -0.181 0.000 2.684 215 T HA -0.310 4.040 4.350 0.000 0.000 0.267 215 T C 2.162 176.943 174.700 0.135 0.000 1.032 215 T CA 2.904 64.894 62.100 -0.184 0.000 1.155 215 T CB -0.117 68.489 68.868 -0.437 0.000 0.857 215 T HN 0.663 nan 8.240 nan 0.000 0.457 216 Q N 0.294 120.136 119.800 0.070 0.000 2.089 216 Q HA 0.444 4.784 4.340 0.000 0.000 0.195 216 Q C 2.462 178.526 176.000 0.107 0.000 0.963 216 Q CA 1.574 57.438 55.803 0.101 0.000 0.834 216 Q CB -1.304 27.469 28.738 0.059 0.000 0.906 216 Q HN 0.677 nan 8.270 nan 0.000 0.452 217 A N 0.417 123.285 122.820 0.080 0.000 2.827 217 A HA 0.026 4.346 4.320 0.000 0.000 0.215 217 A C 1.738 179.385 177.584 0.106 0.000 1.127 217 A CA 1.958 54.043 52.037 0.079 0.000 1.064 217 A CB -1.133 17.924 19.000 0.095 0.000 0.693 217 A HN 0.824 nan 8.150 nan 0.000 0.535 218 L N -4.514 116.792 121.223 0.140 0.000 2.721 218 L HA 0.395 4.735 4.340 0.000 0.000 0.154 218 L C 0.366 177.392 176.870 0.260 0.000 1.831 218 L CA 0.061 55.006 54.840 0.176 0.000 2.816 218 L CB -0.142 42.016 42.059 0.165 0.000 3.008 218 L HN 0.641 nan 8.230 nan 0.000 0.696 219 Y N -0.561 119.820 120.300 0.136 0.000 3.037 219 Y HA -0.146 4.404 4.550 0.000 0.000 0.204 219 Y C -2.028 174.046 175.900 0.290 0.000 1.275 219 Y CA -0.756 57.447 58.100 0.172 0.000 1.066 219 Y CB -2.604 35.889 38.460 0.055 0.000 1.305 219 Y HN 0.293 nan 8.280 nan 0.000 0.499 220 P HA -0.030 nan 4.420 nan 0.000 0.262 220 P C 1.012 178.125 177.300 -0.312 0.000 1.182 220 P CA 0.546 63.666 63.100 0.033 0.000 0.761 220 P CB 0.678 32.381 31.700 0.005 0.000 0.795 221 Q N 4.238 123.470 119.800 -0.946 0.000 2.290 221 Q HA -0.316 4.024 4.340 0.000 0.000 0.211 221 Q C 1.668 177.211 176.000 -0.762 0.000 0.991 221 Q CA 2.063 56.895 55.803 -1.619 0.000 0.893 221 Q CB -0.341 27.327 28.738 -1.783 0.000 0.913 221 Q HN 0.468 nan 8.270 nan 0.000 0.428 222 Q N -0.902 118.642 119.800 -0.426 0.000 2.398 222 Q HA -0.046 4.294 4.340 0.000 0.000 0.204 222 Q C 0.530 176.446 176.000 -0.140 0.000 0.932 222 Q CA 1.006 56.662 55.803 -0.245 0.000 0.916 222 Q CB -0.087 28.550 28.738 -0.167 0.000 1.024 222 Q HN 0.430 nan 8.270 nan 0.000 0.504 223 N N 1.120 119.768 118.700 -0.087 0.000 2.521 223 N HA 0.048 4.788 4.740 0.000 0.000 0.188 223 N C 0.465 176.057 175.510 0.137 0.000 1.146 223 N CA 0.054 53.144 53.050 0.067 0.000 0.893 223 N CB -0.049 38.550 38.487 0.186 0.000 0.975 223 N HN 0.264 nan 8.380 nan 0.000 0.451 224 L N 1.994 123.160 121.223 -0.094 0.000 2.628 224 L HA -0.026 4.314 4.340 0.000 0.000 0.274 224 L C 0.530 177.430 176.870 0.050 0.000 1.209 224 L CA 0.585 55.314 54.840 -0.186 0.000 0.930 224 L CB 0.231 42.090 42.059 -0.333 0.000 1.183 224 L HN 0.148 nan 8.230 nan 0.000 0.492 225 R N 5.104 125.743 120.500 0.232 0.000 2.360 225 R HA 0.237 4.577 4.340 0.000 0.000 0.318 225 R C -0.850 175.552 176.300 0.170 0.000 0.950 225 R CA -0.759 55.464 56.100 0.203 0.000 0.837 225 R CB 1.248 31.700 30.300 0.252 0.000 1.165 225 R HN 0.608 nan 8.270 nan 0.000 0.458 226 Q N 5.089 124.944 119.800 0.090 0.000 2.295 226 Q HA 0.291 4.631 4.340 0.000 0.000 0.259 226 Q C -2.236 173.790 176.000 0.044 0.000 0.976 226 Q CA -1.725 54.112 55.803 0.056 0.000 0.923 226 Q CB 1.325 30.078 28.738 0.024 0.000 1.185 226 Q HN 0.438 nan 8.270 nan 0.000 0.410 227 P HA -0.026 nan 4.420 nan 0.000 0.266 227 P C -0.569 176.679 177.300 -0.087 0.000 1.193 227 P CA 0.199 63.300 63.100 0.002 0.000 0.770 227 P CB 0.464 32.168 31.700 0.007 0.000 0.836 228 I N 3.099 123.552 120.570 -0.195 0.000 2.517 228 I HA 0.031 4.201 4.170 0.000 0.000 0.285 228 I C 1.041 176.915 176.117 -0.406 0.000 1.106 228 I CA 0.174 61.219 61.300 -0.425 0.000 1.402 228 I CB 0.199 37.720 38.000 -0.798 0.000 1.399 228 I HN 0.151 nan 8.210 nan 0.000 0.535 229 R N 7.378 127.669 120.500 -0.349 0.000 2.216 229 R HA 0.482 4.822 4.340 0.000 0.000 0.332 229 R C -0.797 175.318 176.300 -0.308 0.000 1.056 229 R CA -0.233 55.720 56.100 -0.244 0.000 0.901 229 R CB 0.483 30.691 30.300 -0.154 0.000 1.039 229 R HN 0.526 nan 8.270 nan 0.000 0.456 230 I N 3.235 123.673 120.570 -0.220 0.000 2.339 230 I HA 0.277 4.447 4.170 0.000 0.000 0.290 230 I C -0.378 175.670 176.117 -0.114 0.000 0.994 230 I CA -0.980 60.229 61.300 -0.153 0.000 1.191 230 I CB 1.779 39.740 38.000 -0.065 0.000 1.343 230 I HN 0.212 nan 8.210 nan 0.000 0.458 231 V N 7.417 127.228 119.914 -0.172 0.000 2.448 231 V HA 0.414 4.535 4.120 0.000 0.000 0.295 231 V C 0.187 176.316 176.094 0.058 0.000 1.025 231 V CA -0.553 61.706 62.300 -0.069 0.000 0.859 231 V CB 2.063 33.818 31.823 -0.113 0.000 0.988 231 V HN 0.502 nan 8.190 nan 0.000 0.431 232 I N 5.951 126.566 120.570 0.075 0.000 2.441 232 I HA 0.393 4.563 4.170 0.000 0.000 0.287 232 I C -0.685 175.505 176.117 0.122 0.000 1.049 232 I CA 0.175 61.530 61.300 0.092 0.000 1.381 232 I CB 0.984 39.013 38.000 0.047 0.000 1.409 232 I HN 0.755 nan 8.210 nan 0.000 0.523 233 D N 3.382 123.859 120.400 0.128 0.000 2.484 233 D HA 0.049 4.689 4.640 0.000 0.000 0.206 233 D C 0.026 176.364 176.300 0.063 0.000 1.322 233 D CA -0.552 53.501 54.000 0.088 0.000 0.913 233 D CB 0.849 41.695 40.800 0.078 0.000 1.559 233 D HN 0.356 nan 8.370 nan 0.000 0.565 234 S N 1.995 117.731 115.700 0.061 0.000 2.374 234 S HA -0.252 4.218 4.470 0.000 0.000 0.227 234 S C 1.416 176.039 174.600 0.038 0.000 1.037 234 S CA 1.253 59.486 58.200 0.054 0.000 1.024 234 S CB -0.205 63.038 63.200 0.071 0.000 0.861 234 S HN 0.617 nan 8.310 nan 0.000 0.456 235 Q N 0.788 120.610 119.800 0.037 0.000 2.365 235 Q HA 0.178 4.518 4.340 0.000 0.000 0.203 235 Q C -0.619 175.392 176.000 0.018 0.000 0.929 235 Q CA -0.388 55.432 55.803 0.028 0.000 0.948 235 Q CB -0.070 28.687 28.738 0.033 0.000 1.043 235 Q HN 0.378 nan 8.270 nan 0.000 0.505 236 N N 1.087 119.789 118.700 0.004 0.000 2.699 236 N HA -0.224 4.516 4.740 0.000 0.000 0.256 236 N C 0.043 175.551 175.510 -0.002 0.000 0.993 236 N CA 0.799 53.838 53.050 -0.019 0.000 0.759 236 N CB -0.663 37.825 38.487 0.002 0.000 0.906 236 N HN 0.404 nan 8.380 nan 0.000 0.541 237 R N -0.868 119.631 120.500 -0.002 0.000 2.173 237 R HA 0.142 4.482 4.340 0.000 0.000 0.208 237 R C 0.790 177.089 176.300 -0.003 0.000 1.035 237 R CA 0.348 56.455 56.100 0.012 0.000 1.004 237 R CB 0.402 30.716 30.300 0.023 0.000 0.917 237 R HN 0.085 nan 8.270 nan 0.000 0.462 238 V N 1.579 121.462 119.914 -0.052 0.000 2.924 238 V HA 0.078 4.198 4.120 0.000 0.000 0.305 238 V C 0.677 176.819 176.094 0.079 0.000 1.073 238 V CA -0.005 62.221 62.300 -0.124 0.000 1.098 238 V CB 1.316 33.094 31.823 -0.075 0.000 1.000 238 V HN 0.393 nan 8.190 nan 0.000 0.484 239 T N 0.870 115.532 114.554 0.179 0.000 2.924 239 T HA 0.468 4.818 4.350 0.000 0.000 0.291 239 T C -2.245 172.563 174.700 0.180 0.000 1.045 239 T CA -2.163 60.054 62.100 0.194 0.000 1.015 239 T CB 2.031 71.023 68.868 0.207 0.000 1.103 239 T HN 0.388 nan 8.240 nan 0.000 0.496 240 P HA 0.030 nan 4.420 nan 0.000 0.226 240 P C 1.130 178.456 177.300 0.044 0.000 1.146 240 P CA 0.178 63.120 63.100 -0.263 0.000 0.773 240 P CB 0.124 31.491 31.700 -0.555 0.000 0.772 241 V N -2.246 117.709 119.914 0.068 0.000 3.650 241 V HA 0.047 4.167 4.120 0.000 0.000 0.271 241 V C 0.540 176.675 176.094 0.069 0.000 1.281 241 V CA 0.180 62.503 62.300 0.040 0.000 1.120 241 V CB -0.991 30.812 31.823 -0.034 0.000 0.856 241 V HN 0.100 nan 8.190 nan 0.000 0.443 242 H N -0.048 119.092 119.070 0.116 0.000 2.790 242 H HA 0.183 4.739 4.556 0.000 0.000 0.358 242 H C 1.489 176.895 175.328 0.130 0.000 1.103 242 H CA 0.602 56.729 56.048 0.132 0.000 1.426 242 H CB 0.571 30.444 29.762 0.184 0.000 1.424 242 H HN 0.114 nan 8.280 nan 0.000 0.599 243 R N 2.019 122.636 120.500 0.196 0.000 2.105 243 R HA -0.132 4.208 4.340 0.000 0.000 0.239 243 R C 2.052 178.439 176.300 0.146 0.000 1.135 243 R CA 1.379 57.553 56.100 0.124 0.000 0.967 243 R CB -0.198 30.146 30.300 0.074 0.000 0.861 243 R HN 0.652 nan 8.270 nan 0.000 0.442 244 I N 1.324 122.008 120.570 0.189 0.000 2.700 244 I HA -0.183 3.987 4.170 0.000 0.000 0.261 244 I C 1.610 177.819 176.117 0.154 0.000 1.219 244 I CA 1.109 62.498 61.300 0.148 0.000 1.463 244 I CB 0.258 38.345 38.000 0.145 0.000 1.092 244 I HN 0.062 nan 8.210 nan 0.000 0.452 245 V N -2.684 117.369 119.914 0.232 0.000 3.621 245 V HA 0.132 4.252 4.120 0.000 0.000 0.285 245 V C 1.390 177.596 176.094 0.187 0.000 1.346 245 V CA 0.305 62.752 62.300 0.245 0.000 1.104 245 V CB -0.020 32.067 31.823 0.439 0.000 0.913 245 V HN 0.398 nan 8.190 nan 0.000 0.432 246 Q N 0.126 120.012 119.800 0.143 0.000 2.282 246 Q HA 0.259 4.599 4.340 0.000 0.000 0.206 246 Q C 0.255 176.299 176.000 0.074 0.000 0.878 246 Q CA -0.084 55.782 55.803 0.105 0.000 0.944 246 Q CB 0.399 29.189 28.738 0.087 0.000 1.100 246 Q HN 0.610 nan 8.270 nan 0.000 0.509 247 Q N 1.638 121.479 119.800 0.068 0.000 2.306 247 Q HA 0.249 4.589 4.340 0.000 0.000 0.241 247 Q C -2.134 173.890 176.000 0.041 0.000 0.948 247 Q CA -1.890 53.940 55.803 0.043 0.000 0.886 247 Q CB -0.141 28.617 28.738 0.033 0.000 1.227 247 Q HN 0.071 nan 8.270 nan 0.000 0.457 248 P HA 0.214 nan 4.420 nan 0.000 0.269 248 P C -0.004 177.311 177.300 0.025 0.000 1.209 248 P CA 0.419 63.535 63.100 0.026 0.000 0.776 248 P CB 0.430 32.137 31.700 0.013 0.000 0.876 249 G N 1.167 109.986 108.800 0.032 0.000 2.617 249 G HA2 -0.093 3.867 3.960 0.000 0.000 0.686 249 G HA3 -0.093 3.867 3.960 0.000 0.000 0.686 249 G C -0.944 173.970 174.900 0.023 0.000 1.214 249 G CA -0.883 44.230 45.100 0.022 0.000 0.796 249 G HN 0.546 nan 8.290 nan 0.000 0.654 250 E N -0.382 119.826 120.200 0.012 0.000 2.383 250 E HA 0.488 4.838 4.350 0.000 0.000 0.264 250 E C 0.429 176.991 176.600 -0.064 0.000 1.050 250 E CA 0.564 56.989 56.400 0.042 0.000 0.896 250 E CB 1.247 31.016 29.700 0.115 0.000 0.982 250 E HN 0.685 nan 8.360 nan 0.000 0.424 251 T N 1.867 116.430 114.554 0.015 0.000 2.881 251 T HA 0.416 4.766 4.350 0.000 0.000 0.290 251 T C -1.772 172.941 174.700 0.022 0.000 1.000 251 T CA -0.758 61.267 62.100 -0.125 0.000 0.978 251 T CB 0.473 69.237 68.868 -0.172 0.000 0.997 251 T HN 0.328 nan 8.240 nan 0.000 0.443 252 W N 4.421 125.480 121.300 -0.403 0.000 2.532 252 W HA 0.621 5.281 4.660 0.000 0.000 0.321 252 W C -1.202 175.009 176.519 -0.513 0.000 1.037 252 W CA -1.865 55.269 57.345 -0.351 0.000 1.220 252 W CB 0.666 30.008 29.460 -0.197 0.000 1.361 252 W HN 0.548 nan 8.180 nan 0.000 0.468 253 F N 2.209 122.169 119.950 0.018 0.000 2.415 253 F HA 0.566 5.093 4.527 0.000 0.000 0.348 253 F C 0.779 176.557 175.800 -0.037 0.000 1.119 253 F CA -1.031 56.931 58.000 -0.063 0.000 1.069 253 F CB 1.032 39.902 39.000 -0.217 0.000 1.124 253 F HN 0.374 nan 8.300 nan 0.000 0.472 254 A N 6.114 129.031 122.820 0.162 0.000 2.310 254 A HA 0.653 4.973 4.320 0.000 0.000 0.300 254 A C 0.056 177.699 177.584 0.097 0.000 1.269 254 A CA -0.572 51.524 52.037 0.099 0.000 0.909 254 A CB 0.055 19.101 19.000 0.077 0.000 1.144 254 A HN 0.832 nan 8.150 nan 0.000 0.540 255 R N 1.500 122.035 120.500 0.058 0.000 2.854 255 R HA 0.537 4.877 4.340 0.000 0.000 0.271 255 R C 0.241 176.559 176.300 0.029 0.000 0.996 255 R CA -0.674 55.450 56.100 0.040 0.000 0.961 255 R CB 1.447 31.755 30.300 0.013 0.000 1.182 255 R HN 0.556 nan 8.270 nan 0.000 0.479 256 T N 0.135 114.707 114.554 0.030 0.000 3.051 256 T HA -0.011 4.339 4.350 0.000 0.000 0.255 256 T C -0.219 174.493 174.700 0.020 0.000 1.085 256 T CA 0.770 62.888 62.100 0.030 0.000 1.109 256 T CB 0.325 69.217 68.868 0.041 0.000 0.921 256 T HN 0.617 nan 8.240 nan 0.000 0.488 257 Q N 0.333 120.143 119.800 0.016 0.000 2.352 257 Q HA 0.314 4.654 4.340 0.000 0.000 0.270 257 Q C -1.351 174.655 176.000 0.011 0.000 1.006 257 Q CA -0.758 55.052 55.803 0.012 0.000 0.880 257 Q CB 0.933 29.680 28.738 0.014 0.000 1.392 257 Q HN 0.085 nan 8.270 nan 0.000 0.401 258 E N 2.278 122.484 120.200 0.011 0.000 2.820 258 E HA -0.142 4.208 4.350 0.000 0.000 0.251 258 E C -0.689 175.932 176.600 0.035 0.000 0.944 258 E CA 0.587 56.997 56.400 0.017 0.000 0.955 258 E CB 0.526 30.237 29.700 0.019 0.000 0.904 258 E HN 0.504 nan 8.360 nan 0.000 0.513 259 D N 2.869 123.299 120.400 0.050 0.000 2.304 259 D HA 0.056 4.696 4.640 0.000 0.000 0.250 259 D C 0.004 176.397 176.300 0.154 0.000 1.107 259 D CA -0.157 53.905 54.000 0.103 0.000 0.885 259 D CB 1.496 42.384 40.800 0.148 0.000 1.192 259 D HN 0.276 nan 8.370 nan 0.000 0.436 260 S N 2.926 118.695 115.700 0.114 0.000 2.456 260 S HA 0.051 4.521 4.470 0.000 0.000 0.224 260 S C 0.820 175.465 174.600 0.075 0.000 1.035 260 S CA -0.170 58.083 58.200 0.088 0.000 0.940 260 S CB 0.112 63.339 63.200 0.045 0.000 0.799 260 S HN 0.482 nan 8.310 nan 0.000 0.508 261 R N 2.411 122.927 120.500 0.026 0.000 2.598 261 R HA -0.034 4.306 4.340 0.000 0.000 0.266 261 R C -0.258 175.954 176.300 -0.147 0.000 0.977 261 R CA 0.513 56.536 56.100 -0.127 0.000 1.097 261 R CB 0.028 30.118 30.300 -0.350 0.000 0.911 261 R HN 0.451 nan 8.270 nan 0.000 0.419 262 E N 1.614 121.703 120.200 -0.185 0.000 2.415 262 E HA -0.092 4.258 4.350 0.000 0.000 0.260 262 E C -0.784 175.635 176.600 -0.302 0.000 1.016 262 E CA 0.477 56.799 56.400 -0.129 0.000 0.924 262 E CB 0.390 30.042 29.700 -0.079 0.000 0.961 262 E HN 0.270 nan 8.360 nan 0.000 0.459 263 W N 3.513 124.840 121.300 0.045 0.000 2.655 263 W HA 0.356 5.016 4.660 0.000 0.000 0.358 263 W C -1.649 174.915 176.519 0.075 0.000 1.100 263 W CA -1.785 55.604 57.345 0.074 0.000 1.195 263 W CB -0.101 29.424 29.460 0.108 0.000 1.403 263 W HN 0.407 nan 8.180 nan 0.000 0.589 264 P HA 0.033 nan 4.420 nan 0.000 0.274 264 P C 0.295 177.719 177.300 0.206 0.000 1.260 264 P CA -0.080 63.150 63.100 0.217 0.000 0.793 264 P CB 0.781 32.598 31.700 0.195 0.000 1.048 265 E N -0.660 119.627 120.200 0.144 0.000 2.401 265 E HA -0.127 4.223 4.350 0.000 0.000 0.199 265 E C 1.040 177.717 176.600 0.128 0.000 1.023 265 E CA 1.219 57.693 56.400 0.122 0.000 0.859 265 E CB -0.016 29.738 29.700 0.090 0.000 0.780 265 E HN 0.589 nan 8.360 nan 0.000 0.523 266 T N -2.271 112.370 114.554 0.144 0.000 3.163 266 T HA 0.185 4.535 4.350 0.000 0.000 0.252 266 T C 0.202 175.002 174.700 0.167 0.000 1.056 266 T CA -0.381 61.804 62.100 0.142 0.000 0.947 266 T CB 0.353 69.294 68.868 0.121 0.000 1.016 266 T HN -0.172 nan 8.240 nan 0.000 0.554 267 V N 1.964 121.985 119.914 0.178 0.000 2.398 267 V HA 0.568 4.688 4.120 0.000 0.000 0.286 267 V C 0.103 176.246 176.094 0.082 0.000 1.026 267 V CA -0.936 61.458 62.300 0.157 0.000 0.868 267 V CB 1.307 33.260 31.823 0.217 0.000 0.982 267 V HN 0.369 nan 8.190 nan 0.000 0.443 268 R N 1.872 122.396 120.500 0.040 0.000 2.778 268 R HA 0.727 5.067 4.340 0.000 0.000 0.277 268 R C -0.373 175.861 176.300 -0.110 0.000 0.977 268 R CA -0.567 55.469 56.100 -0.106 0.000 0.950 268 R CB 2.248 32.332 30.300 -0.359 0.000 1.165 268 R HN 0.766 nan 8.270 nan 0.000 0.474 269 T N 1.096 115.571 114.554 -0.131 0.000 2.856 269 T HA 0.526 4.876 4.350 0.000 0.000 0.283 269 T C -0.721 173.899 174.700 -0.132 0.000 1.008 269 T CA -0.718 61.330 62.100 -0.087 0.000 0.997 269 T CB 0.815 69.647 68.868 -0.061 0.000 0.992 269 T HN 0.280 nan 8.240 nan 0.000 0.454 270 L N 4.455 125.621 121.223 -0.094 0.000 2.313 270 L HA 0.512 4.852 4.340 0.000 0.000 0.283 270 L C -0.284 176.560 176.870 -0.043 0.000 1.013 270 L CA -1.023 53.757 54.840 -0.100 0.000 0.816 270 L CB 1.636 43.639 42.059 -0.094 0.000 1.236 270 L HN 0.559 nan 8.230 nan 0.000 0.419 271 L N 4.600 125.795 121.223 -0.046 0.000 2.281 271 L HA 0.354 4.694 4.340 0.000 0.000 0.285 271 L C -0.613 176.246 176.870 -0.018 0.000 1.074 271 L CA -0.215 54.611 54.840 -0.023 0.000 0.817 271 L CB 1.120 43.164 42.059 -0.025 0.000 1.168 271 L HN 0.431 nan 8.230 nan 0.000 0.434 272 I N 6.105 126.674 120.570 -0.001 0.000 2.465 272 I HA 0.414 4.584 4.170 0.000 0.000 0.291 272 I C -1.976 174.151 176.117 0.017 0.000 1.014 272 I CA -2.159 59.143 61.300 0.004 0.000 1.093 272 I CB 1.780 39.787 38.000 0.012 0.000 1.267 272 I HN 0.362 nan 8.210 nan 0.000 0.431 273 P HA 0.049 nan 4.420 nan 0.000 0.267 273 P C -0.471 176.864 177.300 0.059 0.000 1.200 273 P CA -0.171 62.946 63.100 0.028 0.000 0.772 273 P CB 0.650 32.359 31.700 0.016 0.000 0.855 274 E N 0.872 121.115 120.200 0.071 0.000 2.343 274 E HA 0.169 4.519 4.350 0.000 0.000 0.269 274 E C -0.558 176.142 176.600 0.166 0.000 1.047 274 E CA -0.419 56.043 56.400 0.103 0.000 0.874 274 E CB 0.508 30.250 29.700 0.069 0.000 1.033 274 E HN 0.527 nan 8.360 nan 0.000 0.409 275 H N 1.800 120.907 119.070 0.062 0.000 3.017 275 H HA 0.188 4.744 4.556 0.000 0.000 0.340 275 H C -0.879 174.492 175.328 0.071 0.000 1.014 275 H CA 0.286 56.367 56.048 0.056 0.000 1.341 275 H CB 0.970 30.766 29.762 0.056 0.000 1.739 275 H HN 0.681 nan 8.280 nan 0.000 0.506 276 K N 2.504 122.729 120.400 -0.292 0.000 3.311 276 K HA -0.215 4.105 4.320 0.000 0.000 0.270 276 K C 1.205 177.662 176.600 -0.238 0.000 0.927 276 K CA 2.015 58.133 56.287 -0.282 0.000 0.706 276 K CB -2.641 29.615 32.500 -0.407 0.000 1.418 276 K HN 1.675 nan 8.250 nan 0.000 0.459 277 G N -1.209 107.482 108.800 -0.181 0.000 2.659 277 G HA2 -0.078 3.882 3.960 0.000 0.000 0.212 277 G HA3 -0.078 3.882 3.960 0.000 0.000 0.212 277 G C 0.233 175.027 174.900 -0.177 0.000 1.226 277 G CA 0.679 45.618 45.100 -0.268 0.000 0.739 277 G HN 2.391 nan 8.290 nan 0.000 0.528 278 H N -0.137 118.929 119.070 -0.006 0.000 2.812 278 H HA 0.776 5.332 4.556 0.000 0.000 0.355 278 H C 0.236 175.586 175.328 0.036 0.000 1.207 278 H CA -1.328 54.728 56.048 0.014 0.000 1.217 278 H CB 0.311 30.079 29.762 0.010 0.000 1.874 278 H HN 0.599 nan 8.280 nan 0.000 0.581 279 L N 1.182 122.515 121.223 0.183 0.000 2.601 279 L HA -0.033 4.307 4.340 0.000 0.000 0.277 279 L C 0.263 177.194 176.870 0.100 0.000 1.219 279 L CA 0.346 55.251 54.840 0.108 0.000 0.915 279 L CB 0.070 42.170 42.059 0.068 0.000 1.160 279 L HN 0.658 nan 8.230 nan 0.000 0.494 280 D N 5.424 125.890 120.400 0.110 0.000 2.385 280 D HA -0.036 4.604 4.640 0.000 0.000 0.260 280 D C 1.340 177.675 176.300 0.058 0.000 1.326 280 D CA 0.219 54.285 54.000 0.110 0.000 1.023 280 D CB 0.575 41.422 40.800 0.078 0.000 1.083 280 D HN 0.644 nan 8.370 nan 0.000 0.517 281 L N 3.271 124.525 121.223 0.052 0.000 2.051 281 L HA -0.281 4.059 4.340 0.000 0.000 0.214 281 L C 2.421 179.320 176.870 0.048 0.000 1.076 281 L CA 0.996 55.857 54.840 0.035 0.000 0.758 281 L CB -0.274 41.798 42.059 0.021 0.000 0.890 281 L HN 0.341 nan 8.230 nan 0.000 0.433 282 V N -0.997 118.956 119.914 0.065 0.000 2.358 282 V HA -0.222 3.898 4.120 0.000 0.000 0.246 282 V C 2.300 178.398 176.094 0.006 0.000 1.047 282 V CA 1.468 63.826 62.300 0.097 0.000 1.035 282 V CB -0.243 31.650 31.823 0.117 0.000 0.658 282 V HN 0.238 nan 8.190 nan 0.000 0.452 283 V N -0.116 119.785 119.914 -0.023 0.000 2.809 283 V HA -0.043 4.077 4.120 0.000 0.000 0.256 283 V C 1.323 177.372 176.094 -0.076 0.000 1.080 283 V CA 0.471 62.730 62.300 -0.069 0.000 1.102 283 V CB -0.530 31.262 31.823 -0.051 0.000 0.705 283 V HN 0.423 nan 8.190 nan 0.000 0.475 288 L N 0.529 121.748 121.223 -0.007 0.000 2.079 288 L HA -0.013 4.327 4.340 0.000 0.000 0.210 288 L C 2.033 178.940 176.870 0.062 0.000 1.081 288 L CA 1.742 56.631 54.840 0.080 0.000 0.752 288 L CB -0.513 41.603 42.059 0.096 0.000 0.896 288 L HN 0.428 nan 8.230 nan 0.000 0.433 289 G N 0.033 108.830 108.800 -0.005 0.000 2.440 289 G HA2 -0.262 3.698 3.960 0.000 0.000 0.218 289 G HA3 -0.262 3.698 3.960 0.000 0.000 0.218 289 G C 1.674 176.585 174.900 0.018 0.000 1.154 289 G CA 0.624 45.730 45.100 0.009 0.000 0.767 289 G HN 0.297 nan 8.290 nan 0.000 0.552 290 K N -0.478 119.909 120.400 -0.021 0.000 2.211 290 K HA -0.067 4.253 4.320 0.000 0.000 0.204 290 K C 2.306 178.923 176.600 0.027 0.000 1.047 290 K CA 1.030 57.312 56.287 -0.007 0.000 0.935 290 K CB 0.016 32.493 32.500 -0.038 0.000 0.728 290 K HN 0.248 nan 8.250 nan 0.000 0.452 291 Q N 0.223 120.053 119.800 0.050 0.000 2.280 291 Q HA 0.055 4.395 4.340 0.000 0.000 0.202 291 Q C -0.735 175.373 176.000 0.179 0.000 0.903 291 Q CA 0.185 56.043 55.803 0.091 0.000 0.948 291 Q CB 0.410 29.190 28.738 0.070 0.000 1.058 291 Q HN 0.122 nan 8.270 nan 0.000 0.493 292 Q N -0.423 119.476 119.800 0.164 0.000 2.504 292 Q HA -0.177 4.163 4.340 0.000 0.000 0.274 292 Q C -0.796 175.373 176.000 0.281 0.000 1.103 292 Q CA 0.103 56.043 55.803 0.229 0.000 0.962 292 Q CB -1.339 27.553 28.738 0.258 0.000 1.322 292 Q HN 0.264 nan 8.270 nan 0.000 0.500 293 I N 1.018 121.685 120.570 0.162 0.000 2.379 293 I HA 0.028 4.198 4.170 0.000 0.000 0.290 293 I C 1.477 177.768 176.117 0.291 0.000 1.063 293 I CA 0.474 61.807 61.300 0.055 0.000 1.351 293 I CB 0.637 38.590 38.000 -0.077 0.000 1.410 293 I HN 0.254 nan 8.210 nan 0.000 0.505 294 N N 3.400 122.436 118.700 0.560 0.000 2.171 294 N HA -0.060 4.680 4.740 0.000 0.000 0.184 294 N C -0.033 175.677 175.510 0.333 0.000 1.021 294 N CA 0.652 53.961 53.050 0.433 0.000 0.854 294 N CB 0.270 39.076 38.487 0.531 0.000 0.994 294 N HN 0.724 nan 8.380 nan 0.000 0.426 295 S N -0.281 115.596 115.700 0.296 0.000 2.533 295 S HA 0.554 5.025 4.470 0.000 0.000 0.271 295 S C -1.169 173.544 174.600 0.188 0.000 1.143 295 S CA -0.916 57.445 58.200 0.267 0.000 0.891 295 S CB 1.698 65.073 63.200 0.292 0.000 1.105 295 S HN 0.025 nan 8.310 nan 0.000 0.468 296 I N 3.000 123.692 120.570 0.204 0.000 2.439 296 I HA 0.349 4.519 4.170 0.000 0.000 0.283 296 I C -0.969 175.278 176.117 0.216 0.000 1.023 296 I CA -0.380 61.011 61.300 0.152 0.000 1.100 296 I CB 1.379 39.431 38.000 0.087 0.000 1.238 296 I HN 0.793 nan 8.210 nan 0.000 0.445 297 W N 8.692 130.025 121.300 0.054 0.000 2.311 297 W HA 0.479 5.139 4.660 0.000 0.000 0.317 297 W C -1.413 175.134 176.519 0.048 0.000 1.065 297 W CA -0.639 56.748 57.345 0.069 0.000 1.364 297 W CB 1.080 30.592 29.460 0.086 0.000 1.233 297 W HN 0.111 nan 8.180 nan 0.000 0.409 298 V N 7.109 126.789 119.914 -0.390 0.000 2.455 298 V HA 0.077 4.197 4.120 0.000 0.000 0.273 298 V C 0.292 176.128 176.094 -0.430 0.000 1.045 298 V CA 0.120 62.232 62.300 -0.313 0.000 0.976 298 V CB 1.001 32.682 31.823 -0.237 0.000 0.993 298 V HN 0.370 nan 8.190 nan 0.000 0.475 299 E N 4.293 124.396 120.200 -0.163 0.000 2.255 299 E HA 0.660 5.010 4.350 0.000 0.000 0.245 299 E C -0.324 176.239 176.600 -0.062 0.000 0.909 299 E CA -0.115 56.240 56.400 -0.074 0.000 0.747 299 E CB 2.035 31.860 29.700 0.208 0.000 1.215 299 E HN 0.781 nan 8.360 nan 0.000 0.424 300 A N 1.768 124.496 122.820 -0.154 0.000 2.527 300 A HA 0.838 5.158 4.320 0.000 0.000 0.293 300 A C 0.324 177.790 177.584 -0.195 0.000 1.117 300 A CA -0.367 51.592 52.037 -0.131 0.000 0.723 300 A CB 1.469 20.404 19.000 -0.109 0.000 1.313 300 A HN 0.469 nan 8.150 nan 0.000 0.411 301 G N -0.460 108.245 108.800 -0.158 0.000 2.570 301 G HA2 0.452 4.412 3.960 0.000 0.000 0.276 301 G HA3 0.452 4.412 3.960 0.000 0.000 0.276 301 G C -1.699 173.126 174.900 -0.126 0.000 1.346 301 G CA -0.606 44.397 45.100 -0.161 0.000 1.034 301 G HN 0.426 nan 8.290 nan 0.000 0.512 302 P HA -0.006 nan 4.420 nan 0.000 0.215 302 P C 2.099 179.358 177.300 -0.069 0.000 1.157 302 P CA 1.700 64.749 63.100 -0.086 0.000 0.859 302 P CB -0.037 31.621 31.700 -0.070 0.000 0.786 303 T N 0.528 115.049 114.554 -0.055 0.000 2.607 303 T HA -0.184 4.166 4.350 0.000 0.000 0.267 303 T C 1.745 176.409 174.700 -0.059 0.000 1.049 303 T CA 1.117 63.191 62.100 -0.044 0.000 1.162 303 T CB -1.074 67.777 68.868 -0.028 0.000 0.863 303 T HN 0.028 nan 8.240 nan 0.000 0.424 304 L N 0.519 121.702 121.223 -0.066 0.000 2.056 304 L HA -0.072 4.268 4.340 0.000 0.000 0.207 304 L C 2.821 179.644 176.870 -0.079 0.000 1.078 304 L CA 1.543 56.339 54.840 -0.074 0.000 0.749 304 L CB -0.708 41.311 42.059 -0.067 0.000 0.901 304 L HN 0.316 nan 8.230 nan 0.000 0.433 305 A N -0.367 122.398 122.820 -0.092 0.000 2.019 305 A HA -0.108 4.212 4.320 0.000 0.000 0.219 305 A C 2.229 179.767 177.584 -0.077 0.000 1.164 305 A CA 1.437 53.414 52.037 -0.101 0.000 0.644 305 A CB -0.959 17.966 19.000 -0.125 0.000 0.805 305 A HN 0.526 nan 8.150 nan 0.000 0.449 306 G N -0.408 108.353 108.800 -0.066 0.000 2.414 306 G HA2 0.043 4.003 3.960 0.000 0.000 0.215 306 G HA3 0.043 4.003 3.960 0.000 0.000 0.215 306 G C 1.786 176.661 174.900 -0.040 0.000 1.188 306 G CA 1.343 46.414 45.100 -0.048 0.000 0.783 306 G HN 0.730 nan 8.290 nan 0.000 0.537 307 A N 0.726 123.516 122.820 -0.051 0.000 1.858 307 A HA 0.042 4.362 4.320 0.000 0.000 0.216 307 A C 2.471 180.034 177.584 -0.037 0.000 1.190 307 A CA 1.462 53.468 52.037 -0.051 0.000 0.617 307 A CB -0.624 18.323 19.000 -0.090 0.000 0.827 307 A HN 0.339 nan 8.150 nan 0.000 0.443 308 L N -0.735 120.462 121.223 -0.042 0.000 1.997 308 L HA -0.277 4.063 4.340 0.000 0.000 0.216 308 L C 2.673 179.534 176.870 -0.015 0.000 1.074 308 L CA 1.690 56.512 54.840 -0.030 0.000 0.763 308 L CB -0.679 41.354 42.059 -0.044 0.000 0.890 308 L HN 0.398 nan 8.230 nan 0.000 0.434 309 L N -0.990 120.226 121.223 -0.010 0.000 2.046 309 L HA -0.264 4.076 4.340 0.000 0.000 0.208 309 L C 2.690 179.567 176.870 0.011 0.000 1.077 309 L CA 1.324 56.179 54.840 0.026 0.000 0.747 309 L CB -0.417 41.664 42.059 0.038 0.000 0.896 309 L HN 0.330 nan 8.230 nan 0.000 0.432 310 Q N -0.331 119.468 119.800 -0.003 0.000 2.119 310 Q HA -0.160 4.180 4.340 0.000 0.000 0.201 310 Q C 2.140 178.135 176.000 -0.008 0.000 0.972 310 Q CA 1.497 57.297 55.803 -0.005 0.000 0.847 310 Q CB -0.056 28.680 28.738 -0.004 0.000 0.903 310 Q HN 0.517 nan 8.270 nan 0.000 0.433 311 A N -0.175 122.642 122.820 -0.006 0.000 2.168 311 A HA 0.202 4.522 4.320 0.000 0.000 0.215 311 A C 1.248 178.818 177.584 -0.023 0.000 1.152 311 A CA 0.733 52.770 52.037 0.000 0.000 0.716 311 A CB -0.725 18.284 19.000 0.015 0.000 0.794 311 A HN 0.525 nan 8.150 nan 0.000 0.465 312 G N -0.856 107.921 108.800 -0.038 0.000 2.367 312 G HA2 -0.197 3.763 3.960 0.000 0.000 0.295 312 G HA3 -0.197 3.763 3.960 0.000 0.000 0.295 312 G C 0.242 175.090 174.900 -0.087 0.000 1.019 312 G CA 0.480 45.533 45.100 -0.078 0.000 1.224 312 G HN 0.572 nan 8.290 nan 0.000 0.510 313 L N -0.742 120.449 121.223 -0.053 0.000 2.966 313 L HA 0.232 4.572 4.340 0.000 0.000 0.262 313 L C 0.877 177.713 176.870 -0.057 0.000 1.165 313 L CA -0.162 54.650 54.840 -0.048 0.000 0.978 313 L CB 0.905 42.972 42.059 0.013 0.000 1.337 313 L HN 0.220 nan 8.230 nan 0.000 0.563 314 V N 1.017 120.907 119.914 -0.039 0.000 2.406 314 V HA 0.083 4.203 4.120 0.000 0.000 0.272 314 V C 0.532 176.591 176.094 -0.058 0.000 1.043 314 V CA -0.066 62.217 62.300 -0.029 0.000 0.915 314 V CB 1.343 33.210 31.823 0.073 0.000 0.988 314 V HN 0.195 nan 8.190 nan 0.000 0.466 315 D N 3.383 123.647 120.400 -0.226 0.000 2.216 315 D HA 0.038 4.678 4.640 0.000 0.000 0.208 315 D C 0.677 176.863 176.300 -0.189 0.000 0.960 315 D CA 0.679 54.468 54.000 -0.352 0.000 0.861 315 D CB 0.865 41.111 40.800 -0.923 0.000 0.985 315 D HN 0.837 nan 8.370 nan 0.000 0.493 316 E N 0.076 120.168 120.200 -0.179 0.000 2.383 316 E HA 0.535 4.885 4.350 0.000 0.000 0.275 316 E C -1.422 175.131 176.600 -0.079 0.000 0.918 316 E CA -0.765 55.638 56.400 0.004 0.000 0.764 316 E CB 1.932 31.723 29.700 0.151 0.000 1.252 316 E HN -0.144 nan 8.360 nan 0.000 0.449 317 L N 2.540 123.662 121.223 -0.169 0.000 2.307 317 L HA 0.440 4.780 4.340 0.000 0.000 0.284 317 L C -1.020 175.702 176.870 -0.247 0.000 1.023 317 L CA -0.929 53.733 54.840 -0.295 0.000 0.810 317 L CB 1.336 43.095 42.059 -0.500 0.000 1.231 317 L HN 0.570 nan 8.230 nan 0.000 0.423 318 I N 4.540 124.935 120.570 -0.292 0.000 2.328 318 I HA 0.273 4.443 4.170 0.000 0.000 0.287 318 I C -0.373 175.474 176.117 -0.449 0.000 1.012 318 I CA -0.275 60.768 61.300 -0.428 0.000 1.195 318 I CB 1.526 39.347 38.000 -0.298 0.000 1.350 318 I HN 0.092 nan 8.210 nan 0.000 0.464 319 V N 7.202 126.848 119.914 -0.447 0.000 2.347 319 V HA 0.302 4.422 4.120 0.000 0.000 0.280 319 V C -0.755 175.147 176.094 -0.320 0.000 1.021 319 V CA -0.740 61.382 62.300 -0.297 0.000 0.847 319 V CB 0.538 32.256 31.823 -0.175 0.000 0.990 319 V HN 0.386 nan 8.190 nan 0.000 0.444 320 Y N 4.991 125.264 120.300 -0.046 0.000 2.434 320 Y HA 0.494 5.044 4.550 0.000 0.000 0.341 320 Y C 0.317 176.214 175.900 -0.006 0.000 0.965 320 Y CA -0.949 57.145 58.100 -0.009 0.000 1.205 320 Y CB 0.883 39.361 38.460 0.029 0.000 1.121 320 Y HN 0.403 nan 8.280 nan 0.000 0.507 321 I N 3.495 124.139 120.570 0.123 0.000 2.342 321 I HA 0.448 4.618 4.170 0.000 0.000 0.291 321 I C 0.505 176.678 176.117 0.093 0.000 1.010 321 I CA -0.815 60.533 61.300 0.081 0.000 1.308 321 I CB 0.592 38.614 38.000 0.037 0.000 1.400 321 I HN 0.566 nan 8.210 nan 0.000 0.488 322 A N 9.246 132.111 122.820 0.075 0.000 2.295 322 A HA 0.715 5.035 4.320 0.000 0.000 0.318 322 A C -1.887 175.726 177.584 0.048 0.000 1.134 322 A CA -1.290 50.785 52.037 0.063 0.000 0.827 322 A CB 0.595 19.628 19.000 0.054 0.000 1.136 322 A HN 0.614 nan 8.150 nan 0.000 0.493 323 P HA 0.123 nan 4.420 nan 0.000 0.255 323 P C -0.377 176.940 177.300 0.029 0.000 1.427 323 P CA 0.319 63.441 63.100 0.037 0.000 0.863 323 P CB -0.160 31.564 31.700 0.040 0.000 1.444 324 K N 0.353 120.770 120.400 0.028 0.000 2.110 324 K HA 0.491 4.811 4.320 0.000 0.000 0.263 324 K C 0.114 176.726 176.600 0.020 0.000 0.975 324 K CA -0.865 55.436 56.287 0.023 0.000 0.895 324 K CB 1.434 33.949 32.500 0.024 0.000 1.060 324 K HN 0.034 nan 8.250 nan 0.000 0.448 325 L N 3.558 124.791 121.223 0.017 0.000 2.325 325 L HA 0.468 4.808 4.340 0.000 0.000 0.279 325 L C -0.014 176.864 176.870 0.014 0.000 1.054 325 L CA -0.584 54.264 54.840 0.014 0.000 0.804 325 L CB 0.578 42.644 42.059 0.012 0.000 1.200 325 L HN 0.443 nan 8.230 nan 0.000 0.436 326 L N 0.974 122.204 121.223 0.012 0.000 2.606 326 L HA 0.888 5.228 4.340 0.000 0.000 0.255 326 L C 0.101 176.976 176.870 0.009 0.000 1.501 326 L CA -0.884 53.963 54.840 0.012 0.000 1.593 326 L CB 1.242 43.308 42.059 0.013 0.000 2.049 326 L HN 0.668 nan 8.230 nan 0.000 0.576 327 G N -1.312 107.493 108.800 0.009 0.000 3.265 327 G HA2 0.380 4.340 3.960 0.000 0.000 0.236 327 G HA3 0.380 4.340 3.960 0.000 0.000 0.236 327 G C -0.297 174.607 174.900 0.007 0.000 3.888 327 G CA 0.303 45.407 45.100 0.007 0.000 0.423 327 G HN 0.480 nan 8.290 nan 0.000 0.303 328 S N 0.248 115.951 115.700 0.006 0.000 1.248 328 S HA -0.272 4.198 4.470 0.000 0.000 0.252 328 S C 1.921 176.525 174.600 0.007 0.000 0.593 328 S CA 1.984 60.187 58.200 0.006 0.000 1.008 328 S CB -1.487 61.716 63.200 0.006 0.000 0.983 328 S HN 1.234 nan 8.310 nan 0.000 0.490 329 D N 2.653 123.060 120.400 0.011 0.000 2.204 329 D HA 0.054 4.694 4.640 0.000 0.000 0.189 329 D C 0.709 177.018 176.300 0.014 0.000 1.006 329 D CA 1.631 55.640 54.000 0.014 0.000 0.855 329 D CB -0.337 40.474 40.800 0.018 0.000 0.946 329 D HN 0.886 nan 8.370 nan 0.000 0.448 330 A N 0.047 122.874 122.820 0.011 0.000 2.249 330 A HA 0.716 5.036 4.320 0.000 0.000 0.314 330 A C 0.577 178.158 177.584 -0.005 0.000 1.290 330 A CA -0.216 51.824 52.037 0.005 0.000 0.893 330 A CB 0.566 19.571 19.000 0.008 0.000 1.165 330 A HN 0.535 nan 8.150 nan 0.000 0.530 331 R N 1.772 122.265 120.500 -0.011 0.000 2.726 331 R HA 0.613 4.953 4.340 0.000 0.000 0.272 331 R C 1.026 177.312 176.300 -0.024 0.000 1.097 331 R CA 0.164 56.255 56.100 -0.015 0.000 1.198 331 R CB -0.414 29.877 30.300 -0.016 0.000 1.114 331 R HN 1.943 nan 8.270 nan 0.000 0.550 332 G N -0.768 108.018 108.800 -0.022 0.000 2.680 332 G HA2 0.260 4.220 3.960 0.000 0.000 0.274 332 G HA3 0.260 4.220 3.960 0.000 0.000 0.274 332 G C 0.500 175.376 174.900 -0.040 0.000 1.292 332 G CA -0.017 45.067 45.100 -0.027 0.000 1.007 332 G HN 0.572 nan 8.290 nan 0.000 0.578 333 L N -1.727 119.470 121.223 -0.044 0.000 2.609 333 L HA 0.328 4.668 4.340 0.000 0.000 0.230 333 L C 1.543 178.373 176.870 -0.066 0.000 1.087 333 L CA 0.842 55.646 54.840 -0.060 0.000 0.874 333 L CB -0.145 41.879 42.059 -0.059 0.000 1.114 333 L HN 0.599 nan 8.230 nan 0.000 0.488 334 C N -2.131 117.137 119.300 -0.053 0.000 3.154 334 C HA 0.362 4.822 4.460 0.000 0.000 0.284 334 C C 0.231 175.199 174.990 -0.036 0.000 2.328 334 C CA 0.367 59.355 59.018 -0.051 0.000 1.586 334 C CB 0.329 28.035 27.740 -0.056 0.000 1.551 334 C HN 0.383 nan 8.230 nan 0.000 0.693 335 T N 1.478 116.015 114.554 -0.028 0.000 0.593 335 T HA -0.087 4.263 4.350 0.000 0.000 0.768 335 T C -1.049 173.641 174.700 -0.016 0.000 0.991 335 T CA 0.441 62.529 62.100 -0.019 0.000 4.047 335 T CB -1.050 67.809 68.868 -0.015 0.000 2.286 335 T HN 0.478 nan 8.240 nan 0.000 0.395 336 L N 5.335 126.551 121.223 -0.012 0.000 2.504 336 L HA 0.486 4.826 4.340 0.000 0.000 0.265 336 L C -2.055 174.812 176.870 -0.005 0.000 0.975 336 L CA -1.478 53.356 54.840 -0.009 0.000 0.864 336 L CB 2.017 44.071 42.059 -0.009 0.000 1.212 336 L HN 0.453 nan 8.230 nan 0.000 0.416 337 P HA 0.595 nan 4.420 nan 0.000 0.294 337 P C 0.087 177.386 177.300 -0.002 0.000 1.389 337 P CA -0.231 62.867 63.100 -0.002 0.000 0.875 337 P CB 2.031 33.731 31.700 -0.001 0.000 1.018 338 G N 1.567 110.366 108.800 -0.003 0.000 4.314 338 G HA2 0.492 4.452 3.960 0.000 0.000 0.166 338 G HA3 0.492 4.452 3.960 0.000 0.000 0.166 338 G C 0.279 175.175 174.900 -0.006 0.000 1.213 338 G CA 0.872 45.970 45.100 -0.004 0.000 1.027 338 G HN 0.840 nan 8.290 nan 0.000 0.352 348 F N 0.791 120.673 119.950 -0.114 0.000 2.631 348 F HA 0.630 5.157 4.527 0.000 0.000 0.328 348 F C -0.508 175.190 175.800 -0.170 0.000 1.067 348 F CA -0.656 57.251 58.000 -0.155 0.000 0.969 348 F CB 2.089 40.961 39.000 -0.214 0.000 1.332 348 F HN -0.271 nan 8.300 nan 0.000 0.490 349 K N 1.273 121.721 120.400 0.079 0.000 2.542 349 K HA 0.392 4.712 4.320 0.000 0.000 0.259 349 K C -2.066 174.509 176.600 -0.043 0.000 0.932 349 K CA -0.564 55.717 56.287 -0.010 0.000 0.820 349 K CB 1.514 34.037 32.500 0.038 0.000 1.345 349 K HN 0.435 nan 8.250 nan 0.000 0.432 350 F N 2.828 122.816 119.950 0.062 0.000 2.412 350 F HA 0.281 4.808 4.527 0.000 0.000 0.348 350 F C 1.133 176.961 175.800 0.047 0.000 1.102 350 F CA -0.012 58.014 58.000 0.042 0.000 1.196 350 F CB 1.469 40.480 39.000 0.019 0.000 1.144 350 F HN 0.653 nan 8.300 nan 0.000 0.541 351 K N 0.935 121.511 120.400 0.293 0.000 4.643 351 K HA 0.230 4.550 4.320 0.000 0.000 0.226 351 K C -0.339 176.350 176.600 0.149 0.000 1.147 351 K CA -0.248 56.144 56.287 0.175 0.000 1.941 351 K CB -0.107 32.474 32.500 0.135 0.000 2.803 351 K HN 0.559 nan 8.250 nan 0.000 0.590 352 E N 1.282 121.554 120.200 0.121 0.000 2.331 352 E HA 0.277 4.627 4.350 0.000 0.000 0.272 352 E C -0.719 175.962 176.600 0.134 0.000 1.036 352 E CA -0.299 56.148 56.400 0.078 0.000 0.864 352 E CB 0.688 30.374 29.700 -0.023 0.000 1.035 352 E HN 0.408 nan 8.360 nan 0.000 0.408 353 I N 1.686 122.282 120.570 0.045 0.000 2.499 353 I HA 0.573 4.743 4.170 0.000 0.000 0.288 353 I C -0.865 175.236 176.117 -0.027 0.000 1.048 353 I CA -0.925 60.371 61.300 -0.005 0.000 1.062 353 I CB 1.590 39.518 38.000 -0.120 0.000 1.238 353 I HN 0.469 nan 8.210 nan 0.000 0.426 354 R N 3.056 123.546 120.500 -0.015 0.000 2.808 354 R HA 0.544 4.884 4.340 0.000 0.000 0.272 354 R C -1.345 174.926 176.300 -0.049 0.000 0.995 354 R CA -0.990 55.104 56.100 -0.010 0.000 0.917 354 R CB 1.353 31.699 30.300 0.077 0.000 1.217 354 R HN 0.693 nan 8.270 nan 0.000 0.471 355 H N -0.232 118.868 119.070 0.050 0.000 2.629 355 H HA 0.295 4.851 4.556 0.000 0.000 0.357 355 H C -0.448 174.927 175.328 0.078 0.000 1.121 355 H CA 0.066 56.147 56.048 0.055 0.000 1.406 355 H CB 1.490 31.274 29.762 0.037 0.000 1.456 355 H HN 0.183 nan 8.280 nan 0.000 0.579 356 V N 3.838 123.890 119.914 0.231 0.000 2.465 356 V HA 0.289 4.409 4.120 0.000 0.000 0.263 356 V C 0.926 177.097 176.094 0.128 0.000 0.981 356 V CA 0.347 62.752 62.300 0.174 0.000 0.838 356 V CB 0.437 32.391 31.823 0.218 0.000 1.068 356 V HN 1.235 nan 8.190 nan 0.000 0.458 357 G N 6.497 115.354 108.800 0.094 0.000 2.629 357 G HA2 -0.247 3.713 3.960 0.000 0.000 0.313 357 G HA3 -0.247 3.713 3.960 0.000 0.000 0.313 357 G C -0.834 174.103 174.900 0.061 0.000 1.217 357 G CA 0.643 45.773 45.100 0.051 0.000 0.994 357 G HN 0.567 nan 8.290 nan 0.000 0.549 358 P HA 0.279 nan 4.420 nan 0.000 0.255 358 P C -0.321 177.039 177.300 0.100 0.000 1.248 358 P CA 0.651 63.788 63.100 0.061 0.000 0.807 358 P CB 0.232 31.954 31.700 0.036 0.000 1.150 359 D N 0.132 120.605 120.400 0.121 0.000 2.326 359 D HA 0.310 4.950 4.640 0.000 0.000 0.251 359 D C 0.036 176.437 176.300 0.169 0.000 1.023 359 D CA -0.578 53.505 54.000 0.138 0.000 0.966 359 D CB 2.107 42.993 40.800 0.143 0.000 1.156 359 D HN -0.148 nan 8.370 nan 0.000 0.494 360 V N -2.055 117.933 119.914 0.122 0.000 2.769 360 V HA 0.650 4.770 4.120 0.000 0.000 0.312 360 V C -0.410 175.727 176.094 0.073 0.000 1.058 360 V CA -0.827 61.502 62.300 0.048 0.000 0.952 360 V CB 1.662 33.446 31.823 -0.065 0.000 1.019 360 V HN 0.654 nan 8.190 nan 0.000 0.445 361 C N 4.901 124.209 119.300 0.014 0.000 2.408 361 C HA 0.770 5.230 4.460 0.000 0.000 0.321 361 C C -0.555 174.347 174.990 -0.146 0.000 1.245 361 C CA -0.487 58.453 59.018 -0.130 0.000 1.523 361 C CB -0.035 27.652 27.740 -0.088 0.000 2.178 361 C HN 0.968 nan 8.230 nan 0.000 0.488 362 L N 7.120 128.207 121.223 -0.227 0.000 2.343 362 L HA 0.476 4.816 4.340 0.000 0.000 0.278 362 L C -0.298 176.506 176.870 -0.110 0.000 0.996 362 L CA -0.390 54.411 54.840 -0.065 0.000 0.831 362 L CB 1.055 43.138 42.059 0.040 0.000 1.232 362 L HN 0.667 nan 8.230 nan 0.000 0.413 363 H N 4.602 123.702 119.070 0.050 0.000 2.517 363 H HA 0.505 5.061 4.556 0.000 0.000 0.317 363 H C -0.762 174.613 175.328 0.078 0.000 1.080 363 H CA -0.441 55.629 56.048 0.037 0.000 1.301 363 H CB 2.291 32.084 29.762 0.052 0.000 1.425 363 H HN 0.327 nan 8.280 nan 0.000 0.471 364 L N 2.852 124.099 121.223 0.041 0.000 2.341 364 L HA 0.426 4.766 4.340 0.000 0.000 0.267 364 L C -0.276 176.622 176.870 0.046 0.000 1.009 364 L CA -0.759 54.037 54.840 -0.073 0.000 0.819 364 L CB 2.308 44.110 42.059 -0.428 0.000 1.323 364 L HN 0.281 nan 8.230 nan 0.000 0.425 365 V N 0.810 120.817 119.914 0.155 0.000 2.656 365 V HA 0.413 4.533 4.120 0.000 0.000 0.307 365 V C 0.949 177.207 176.094 0.275 0.000 1.051 365 V CA -0.092 62.335 62.300 0.212 0.000 0.893 365 V CB 1.950 33.866 31.823 0.156 0.000 0.999 365 V HN 0.865 nan 8.190 nan 0.000 0.426 366 G N 3.635 112.538 108.800 0.172 0.000 2.469 366 G HA2 -0.094 3.866 3.960 0.000 0.000 0.220 366 G HA3 -0.094 3.866 3.960 0.000 0.000 0.220 366 G C 0.908 175.687 174.900 -0.202 0.000 1.136 366 G CA 0.897 45.898 45.100 -0.165 0.000 0.759 366 G HN 1.051 nan 8.290 nan 0.000 0.562 367 A N 0.000 122.782 122.820 -0.063 0.000 2.254 367 A HA 0.000 4.320 4.320 0.000 0.000 0.244 367 A CA 0.000 52.003 52.037 -0.057 0.000 0.836 367 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 367 A HN 0.000 nan 8.150 nan 0.000 0.486