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 2fl1_1_C DATA FIRST_RESID 4 DATA SEQUENCE SAHGLTDDMT MHFRMEGCVD GHKFVIEGNG NGNPFKGKQF INLCVIEGGP DATA SEQUENCE LPFSEDILSA AFXXXNRLFT EYPEGIVDYF KNSCPAGYTW HRSFRFEDGA DATA SEQUENCE VCICSADITV NVRENCIYHE STFYGVNFPA DGPVMKKMTT NWEPSCEKII DATA SEQUENCE PINSQKILKG DVSMYLLLKD GGRYRCQFDT IYKAKTEPKE MPDWHFIQHK DATA SEQUENCE LNREDRSDAK NQKWQLIEHA IASRSALP 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 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.600 174.600 -0.000 0.000 1.055 4 S CA 0.000 58.193 58.200 -0.012 0.000 1.107 4 S CB 0.000 63.221 63.200 0.034 0.000 0.593 5 A N 1.328 124.206 122.820 0.097 0.000 2.343 5 A HA 0.776 5.095 4.320 -0.002 0.000 0.308 5 A C 0.267 177.949 177.584 0.164 0.000 1.092 5 A CA -0.579 51.504 52.037 0.076 0.000 0.751 5 A CB 0.055 19.170 19.000 0.192 0.000 1.203 5 A HN 1.535 nan 8.150 nan 0.000 0.452 6 H N 1.302 120.416 119.070 0.074 0.000 2.791 6 H HA -0.229 4.326 4.556 -0.001 0.000 0.302 6 H C 1.375 176.735 175.328 0.053 0.000 1.198 6 H CA 1.692 57.768 56.048 0.046 0.000 1.145 6 H CB -1.340 28.437 29.762 0.025 0.000 1.385 6 H HN 2.251 nan 8.280 nan 0.000 0.409 7 G N -0.416 108.451 108.800 0.113 0.000 2.168 7 G HA2 -0.303 3.656 3.960 -0.002 0.000 0.257 7 G HA3 -0.303 3.656 3.960 -0.002 0.000 0.257 7 G C 0.201 175.172 174.900 0.118 0.000 0.997 7 G CA 0.574 45.733 45.100 0.098 0.000 0.708 7 G HN 0.474 nan 8.290 nan 0.000 0.520 8 L N 0.431 121.761 121.223 0.178 0.000 2.346 8 L HA 0.833 5.173 4.340 -0.002 0.000 0.274 8 L C 0.686 177.760 176.870 0.341 0.000 1.007 8 L CA -0.434 54.538 54.840 0.220 0.000 0.818 8 L CB 2.279 44.437 42.059 0.163 0.000 1.284 8 L HN 0.342 nan 8.230 nan 0.000 0.424 9 T N -3.733 111.005 114.554 0.307 0.000 2.910 9 T HA 0.295 4.644 4.350 -0.002 0.000 0.287 9 T C 0.130 175.048 174.700 0.362 0.000 1.050 9 T CA -0.664 61.581 62.100 0.243 0.000 1.011 9 T CB 1.734 70.670 68.868 0.114 0.000 1.195 9 T HN 0.652 nan 8.240 nan 0.000 0.540 10 D N -0.777 119.756 120.400 0.221 0.000 2.336 10 D HA 0.135 4.774 4.640 -0.002 0.000 0.229 10 D C -0.074 176.353 176.300 0.211 0.000 1.061 10 D CA 0.007 54.178 54.000 0.286 0.000 0.875 10 D CB -0.094 40.793 40.800 0.145 0.000 0.904 10 D HN 0.579 nan 8.370 nan 0.000 0.525 11 D N 0.175 120.677 120.400 0.170 0.000 2.472 11 D HA 0.215 4.854 4.640 -0.002 0.000 0.248 11 D C -0.868 175.508 176.300 0.127 0.000 1.271 11 D CA -0.350 53.731 54.000 0.136 0.000 0.888 11 D CB 0.252 41.101 40.800 0.080 0.000 1.337 11 D HN -0.020 nan 8.370 nan 0.000 0.526 12 M N 0.389 120.092 119.600 0.170 0.000 2.762 12 M HA 0.524 5.003 4.480 -0.002 0.000 0.306 12 M C 0.503 176.888 176.300 0.143 0.000 1.223 12 M CA -0.838 54.548 55.300 0.142 0.000 0.896 12 M CB 2.173 34.865 32.600 0.153 0.000 1.684 12 M HN 0.246 nan 8.290 nan 0.000 0.491 13 T N -0.827 113.775 114.554 0.079 0.000 2.940 13 T HA 0.884 5.233 4.350 -0.002 0.000 0.288 13 T C -0.655 174.046 174.700 0.002 0.000 1.045 13 T CA -0.892 61.238 62.100 0.050 0.000 1.018 13 T CB 1.605 70.478 68.868 0.008 0.000 1.151 13 T HN 0.547 nan 8.240 nan 0.000 0.529 14 M N 0.937 120.511 119.600 -0.044 0.000 2.593 14 M HA 0.556 5.035 4.480 -0.002 0.000 0.290 14 M C -1.146 174.971 176.300 -0.305 0.000 1.244 14 M CA -0.620 54.538 55.300 -0.237 0.000 0.857 14 M CB 2.145 34.556 32.600 -0.315 0.000 1.738 14 M HN 0.958 nan 8.290 nan 0.000 0.461 15 H N 0.287 119.023 119.070 -0.556 0.000 2.689 15 H HA 0.772 5.328 4.556 -0.002 0.000 0.346 15 H C -2.087 173.034 175.328 -0.345 0.000 1.037 15 H CA -0.758 55.122 56.048 -0.279 0.000 1.234 15 H CB 0.929 30.693 29.762 0.004 0.000 1.572 15 H HN 0.486 nan 8.280 nan 0.000 0.524 16 F N 3.416 123.113 119.950 -0.422 0.000 2.538 16 F HA 0.594 5.120 4.527 -0.002 0.000 0.325 16 F C -0.012 175.666 175.800 -0.204 0.000 1.066 16 F CA -0.879 57.055 58.000 -0.111 0.000 0.946 16 F CB 1.911 40.963 39.000 0.086 0.000 1.199 16 F HN 0.420 nan 8.300 nan 0.000 0.473 17 R N 3.571 124.231 120.500 0.266 0.000 2.542 17 R HA 0.476 4.815 4.340 -0.002 0.000 0.284 17 R C -2.048 174.391 176.300 0.231 0.000 1.167 17 R CA -0.472 55.745 56.100 0.195 0.000 1.000 17 R CB 1.712 32.092 30.300 0.133 0.000 1.229 17 R HN 0.932 nan 8.270 nan 0.000 0.416 18 M N 3.644 123.390 119.600 0.244 0.000 2.393 18 M HA 0.446 4.925 4.480 -0.002 0.000 0.316 18 M C -1.398 174.930 176.300 0.048 0.000 1.087 18 M CA -0.428 54.967 55.300 0.158 0.000 0.937 18 M CB 2.191 34.945 32.600 0.257 0.000 1.668 18 M HN 0.616 nan 8.290 nan 0.000 0.438 19 E N 2.392 122.539 120.200 -0.089 0.000 2.199 19 E HA 0.758 5.107 4.350 -0.002 0.000 0.269 19 E C -0.682 175.643 176.600 -0.458 0.000 0.899 19 E CA -0.729 55.546 56.400 -0.208 0.000 0.772 19 E CB 2.429 32.067 29.700 -0.102 0.000 1.155 19 E HN 0.908 nan 8.360 nan 0.000 0.408 20 G N 0.418 108.705 108.800 -0.856 0.000 2.645 20 G HA2 0.545 4.505 3.960 -0.002 0.000 0.292 20 G HA3 0.545 4.505 3.960 -0.002 0.000 0.292 20 G C -1.699 172.782 174.900 -0.699 0.000 1.415 20 G CA -0.488 44.005 45.100 -1.011 0.000 0.785 20 G HN 0.607 nan 8.290 nan 0.000 0.483 21 C N 0.117 119.453 119.300 0.060 0.000 2.947 21 C HA 0.615 5.074 4.460 -0.002 0.000 0.401 21 C C -1.300 174.048 174.990 0.595 0.000 1.019 21 C CA -0.368 58.929 59.018 0.464 0.000 1.230 21 C CB 0.291 28.250 27.740 0.365 0.000 1.644 21 C HN 0.750 nan 8.230 nan 0.000 0.523 22 V N 6.423 126.725 119.914 0.648 0.000 2.409 22 V HA 0.484 4.603 4.120 -0.002 0.000 0.291 22 V C -0.030 176.310 176.094 0.410 0.000 1.020 22 V CA 0.021 62.591 62.300 0.449 0.000 0.848 22 V CB 1.623 33.541 31.823 0.158 0.000 0.990 22 V HN 0.974 nan 8.190 nan 0.000 0.430 23 D N 4.545 125.136 120.400 0.318 0.000 2.701 23 D HA -0.214 4.426 4.640 -0.002 0.000 0.235 23 D C 1.344 177.792 176.300 0.247 0.000 1.155 23 D CA 1.738 55.888 54.000 0.251 0.000 0.649 23 D CB -0.906 40.046 40.800 0.254 0.000 1.050 23 D HN 1.383 nan 8.370 nan 0.000 0.425 24 G N -0.233 108.714 108.800 0.245 0.000 2.225 24 G HA2 -0.370 3.589 3.960 -0.002 0.000 0.254 24 G HA3 -0.370 3.589 3.960 -0.002 0.000 0.254 24 G C 0.157 175.209 174.900 0.254 0.000 0.988 24 G CA 0.496 45.721 45.100 0.208 0.000 0.625 24 G HN 0.728 nan 8.290 nan 0.000 0.527 25 H N 1.997 121.232 119.070 0.276 0.000 2.846 25 H HA 0.595 5.150 4.556 -0.002 0.000 0.278 25 H C 0.811 176.408 175.328 0.449 0.000 1.117 25 H CA -0.239 56.000 56.048 0.319 0.000 1.406 25 H CB 0.258 30.221 29.762 0.335 0.000 1.445 25 H HN 0.304 nan 8.280 nan 0.000 0.469 26 K N 4.412 124.886 120.400 0.124 0.000 2.168 26 K HA 0.300 4.619 4.320 -0.002 0.000 0.258 26 K C -0.944 175.873 176.600 0.362 0.000 1.010 26 K CA -0.303 56.102 56.287 0.197 0.000 0.929 26 K CB 0.857 33.390 32.500 0.055 0.000 0.998 26 K HN 0.559 nan 8.250 nan 0.000 0.479 27 F N -2.899 117.166 119.950 0.192 0.000 2.725 27 F HA 0.412 4.938 4.527 -0.002 0.000 0.311 27 F C -1.776 174.135 175.800 0.185 0.000 1.121 27 F CA -1.318 56.811 58.000 0.214 0.000 0.978 27 F CB 0.708 39.919 39.000 0.352 0.000 1.274 27 F HN 0.102 nan 8.300 nan 0.000 0.440 28 V N 4.064 124.137 119.914 0.264 0.000 2.531 28 V HA 0.597 4.716 4.120 -0.002 0.000 0.301 28 V C -0.399 175.851 176.094 0.260 0.000 1.034 28 V CA -0.636 61.766 62.300 0.169 0.000 0.865 28 V CB 1.836 33.719 31.823 0.101 0.000 0.995 28 V HN 0.759 nan 8.190 nan 0.000 0.424 29 I N 4.006 124.742 120.570 0.277 0.000 2.509 29 I HA 0.593 4.762 4.170 -0.002 0.000 0.293 29 I C -0.207 176.016 176.117 0.176 0.000 1.020 29 I CA -0.450 60.993 61.300 0.238 0.000 1.088 29 I CB 2.237 40.447 38.000 0.350 0.000 1.267 29 I HN 0.592 nan 8.210 nan 0.000 0.430 30 E N 2.776 123.022 120.200 0.076 0.000 2.369 30 E HA 0.811 5.160 4.350 -0.002 0.000 0.270 30 E C -0.555 176.032 176.600 -0.022 0.000 0.909 30 E CA -0.834 55.602 56.400 0.060 0.000 0.775 30 E CB 3.095 32.849 29.700 0.091 0.000 1.270 30 E HN 0.804 nan 8.360 nan 0.000 0.445 31 G N 0.953 109.760 108.800 0.012 0.000 2.428 31 G HA2 0.380 4.339 3.960 -0.002 0.000 0.305 31 G HA3 0.380 4.339 3.960 -0.002 0.000 0.305 31 G C -1.658 173.349 174.900 0.179 0.000 1.260 31 G CA -0.470 44.641 45.100 0.018 0.000 0.853 31 G HN 0.583 nan 8.290 nan 0.000 0.480 32 N N -1.514 117.326 118.700 0.234 0.000 3.308 32 N HA 0.781 5.520 4.740 -0.002 0.000 0.276 32 N C -0.187 175.489 175.510 0.277 0.000 1.533 32 N CA 0.258 53.457 53.050 0.248 0.000 0.878 32 N CB 1.233 39.813 38.487 0.154 0.000 1.566 32 N HN 2.005 nan 8.380 nan 0.000 0.546 33 G N -0.825 108.096 108.800 0.202 0.000 2.340 33 G HA2 0.401 4.361 3.960 -0.002 0.000 0.299 33 G HA3 0.401 4.361 3.960 -0.002 0.000 0.299 33 G C -2.272 172.704 174.900 0.126 0.000 1.291 33 G CA -0.634 44.576 45.100 0.184 0.000 0.841 33 G HN 1.112 nan 8.290 nan 0.000 0.500 34 N N -0.901 117.879 118.700 0.133 0.000 2.591 34 N HA 0.748 5.487 4.740 -0.002 0.000 0.263 34 N C -0.348 175.280 175.510 0.196 0.000 1.308 34 N CA -0.113 53.014 53.050 0.128 0.000 0.837 34 N CB 2.006 40.520 38.487 0.046 0.000 1.548 34 N HN 1.774 nan 8.380 nan 0.000 0.493 35 G N -0.146 108.815 108.800 0.268 0.000 2.506 35 G HA2 0.242 4.201 3.960 -0.002 0.000 0.292 35 G HA3 0.242 4.201 3.960 -0.002 0.000 0.292 35 G C -2.068 173.129 174.900 0.496 0.000 1.425 35 G CA -0.647 44.674 45.100 0.369 0.000 0.788 35 G HN 0.630 nan 8.290 nan 0.000 0.490 36 N N 0.933 119.921 118.700 0.481 0.000 2.564 36 N HA 0.419 5.158 4.740 -0.002 0.000 0.248 36 N C -1.449 174.280 175.510 0.365 0.000 0.986 36 N CA -2.345 50.933 53.050 0.380 0.000 0.921 36 N CB 2.638 41.294 38.487 0.282 0.000 1.136 36 N HN 0.081 nan 8.380 nan 0.000 0.509 37 P HA -0.093 nan 4.420 nan 0.000 0.216 37 P C 1.014 178.189 177.300 -0.208 0.000 1.150 37 P CA 1.126 64.036 63.100 -0.318 0.000 0.837 37 P CB -0.004 31.217 31.700 -0.798 0.000 0.786 38 F N 0.368 120.354 119.950 0.061 0.000 2.641 38 F HA -0.011 4.515 4.527 -0.001 0.000 0.298 38 F C 1.995 177.859 175.800 0.107 0.000 1.146 38 F CA 1.071 59.119 58.000 0.079 0.000 1.464 38 F CB -0.607 38.430 39.000 0.062 0.000 1.101 38 F HN -0.093 nan 8.300 nan 0.000 0.585 39 K N -0.448 120.101 120.400 0.248 0.000 2.413 39 K HA 0.257 4.576 4.320 -0.002 0.000 0.204 39 K C 1.121 177.843 176.600 0.205 0.000 1.041 39 K CA 0.343 56.757 56.287 0.211 0.000 1.082 39 K CB 0.739 33.346 32.500 0.177 0.000 0.871 39 K HN 0.140 nan 8.250 nan 0.000 0.535 40 G N 3.578 112.505 108.800 0.211 0.000 2.390 40 G HA2 -0.326 3.633 3.960 -0.002 0.000 0.299 40 G HA3 -0.326 3.633 3.960 -0.002 0.000 0.299 40 G C -0.342 174.692 174.900 0.224 0.000 1.002 40 G CA 1.033 46.283 45.100 0.250 0.000 0.979 40 G HN 0.432 nan 8.290 nan 0.000 0.513 41 K N -0.866 119.639 120.400 0.174 0.000 2.507 41 K HA 0.674 4.993 4.320 -0.002 0.000 0.251 41 K C -0.312 176.254 176.600 -0.057 0.000 0.943 41 K CA -1.046 55.199 56.287 -0.071 0.000 0.794 41 K CB 1.687 34.013 32.500 -0.290 0.000 1.188 41 K HN 0.478 nan 8.250 nan 0.000 0.428 42 Q N 1.990 121.583 119.800 -0.345 0.000 2.421 42 Q HA 0.530 4.869 4.340 -0.002 0.000 0.280 42 Q C -1.531 174.201 176.000 -0.447 0.000 1.085 42 Q CA -1.034 54.516 55.803 -0.422 0.000 0.807 42 Q CB 1.556 29.687 28.738 -1.012 0.000 1.405 42 Q HN 0.491 nan 8.270 nan 0.000 0.419 43 F N 1.316 121.159 119.950 -0.178 0.000 2.477 43 F HA 0.574 5.100 4.527 -0.001 0.000 0.335 43 F C -0.497 175.238 175.800 -0.108 0.000 1.130 43 F CA -0.825 57.109 58.000 -0.110 0.000 0.948 43 F CB 1.485 40.446 39.000 -0.065 0.000 1.154 43 F HN 0.410 nan 8.300 nan 0.000 0.439 44 I N 3.809 124.355 120.570 -0.040 0.000 2.433 44 I HA 0.389 4.558 4.170 -0.002 0.000 0.292 44 I C -0.785 175.205 176.117 -0.211 0.000 1.001 44 I CA -0.778 60.420 61.300 -0.170 0.000 1.119 44 I CB 1.728 39.457 38.000 -0.452 0.000 1.289 44 I HN 0.465 nan 8.210 nan 0.000 0.438 45 N N 7.762 126.338 118.700 -0.206 0.000 2.442 45 N HA 0.593 5.333 4.740 -0.002 0.000 0.274 45 N C -1.134 174.145 175.510 -0.385 0.000 1.002 45 N CA -0.426 52.479 53.050 -0.241 0.000 0.910 45 N CB 2.501 40.927 38.487 -0.102 0.000 1.244 45 N HN 0.404 nan 8.380 nan 0.000 0.492 46 L N 0.582 121.413 121.223 -0.653 0.000 2.333 46 L HA 0.673 5.012 4.340 -0.002 0.000 0.269 46 L C -0.361 176.094 176.870 -0.693 0.000 1.010 46 L CA -0.935 53.416 54.840 -0.814 0.000 0.818 46 L CB 2.357 43.572 42.059 -1.406 0.000 1.306 46 L HN 0.451 nan 8.230 nan 0.000 0.430 47 C N 1.717 120.738 119.300 -0.465 0.000 2.551 47 C HA 0.545 5.005 4.460 -0.002 0.000 0.332 47 C C -0.310 174.601 174.990 -0.132 0.000 1.139 47 C CA -0.498 58.366 59.018 -0.256 0.000 1.328 47 C CB 1.326 28.993 27.740 -0.122 0.000 1.903 47 C HN 0.527 nan 8.230 nan 0.000 0.459 48 V N 8.179 128.073 119.914 -0.034 0.000 2.421 48 V HA 0.107 4.226 4.120 -0.002 0.000 0.271 48 V C 1.180 177.325 176.094 0.085 0.000 1.031 48 V CA 0.600 62.955 62.300 0.091 0.000 1.032 48 V CB 0.400 32.310 31.823 0.144 0.000 1.009 48 V HN 0.820 nan 8.190 nan 0.000 0.477 49 I N 0.635 121.267 120.570 0.103 0.000 3.860 49 I HA 0.455 4.624 4.170 -0.002 0.000 0.319 49 I C 0.450 176.629 176.117 0.103 0.000 1.279 49 I CA 0.410 61.762 61.300 0.088 0.000 1.220 49 I CB 0.278 38.325 38.000 0.078 0.000 1.027 49 I HN 0.514 nan 8.210 nan 0.000 0.428 50 E N 1.040 121.327 120.200 0.145 0.000 2.347 50 E HA 0.432 4.781 4.350 -0.002 0.000 0.285 50 E C -0.219 176.509 176.600 0.213 0.000 0.925 50 E CA -0.193 56.293 56.400 0.143 0.000 0.779 50 E CB 1.984 31.754 29.700 0.117 0.000 1.233 50 E HN 0.258 nan 8.360 nan 0.000 0.414 51 G N 1.983 110.890 108.800 0.178 0.000 2.131 51 G HA2 -0.204 3.755 3.960 -0.002 0.000 0.223 51 G HA3 -0.204 3.755 3.960 -0.002 0.000 0.223 51 G C 0.352 175.448 174.900 0.326 0.000 0.990 51 G CA -0.227 45.023 45.100 0.250 0.000 0.671 51 G HN 0.707 nan 8.290 nan 0.000 0.521 52 G N 0.211 109.118 108.800 0.180 0.000 2.448 52 G HA2 0.724 4.683 3.960 -0.002 0.000 0.285 52 G HA3 0.724 4.683 3.960 -0.002 0.000 0.285 52 G C -1.370 173.573 174.900 0.073 0.000 1.176 52 G CA -0.532 44.628 45.100 0.099 0.000 0.852 52 G HN 0.345 nan 8.290 nan 0.000 0.530 53 P HA 0.313 nan 4.420 nan 0.000 0.290 53 P C -0.140 177.036 177.300 -0.208 0.000 1.276 53 P CA -0.564 62.492 63.100 -0.073 0.000 0.808 53 P CB 1.531 33.182 31.700 -0.081 0.000 0.966 54 L N 5.148 126.153 121.223 -0.362 0.000 2.584 54 L HA 0.021 4.360 4.340 -0.002 0.000 0.272 54 L C -0.752 175.639 176.870 -0.799 0.000 1.195 54 L CA -1.008 53.344 54.840 -0.812 0.000 0.920 54 L CB -0.122 41.228 42.059 -1.181 0.000 1.173 54 L HN 0.322 nan 8.230 nan 0.000 0.489 55 P HA -0.079 nan 4.420 nan 0.000 0.241 55 P C -0.219 176.853 177.300 -0.380 0.000 1.191 55 P CA 0.637 63.455 63.100 -0.469 0.000 0.771 55 P CB 0.014 31.499 31.700 -0.359 0.000 0.929 56 F N -1.505 118.224 119.950 -0.369 0.000 2.538 56 F HA 0.694 5.220 4.527 -0.001 0.000 0.325 56 F C 0.383 175.930 175.800 -0.422 0.000 1.066 56 F CA -2.300 55.452 58.000 -0.414 0.000 0.946 56 F CB 0.257 38.971 39.000 -0.475 0.000 1.199 56 F HN -0.356 nan 8.300 nan 0.000 0.473 57 S N 0.877 116.462 115.700 -0.191 0.000 2.558 57 S HA 0.005 4.474 4.470 -0.002 0.000 0.291 57 S C 0.993 175.464 174.600 -0.214 0.000 1.306 57 S CA -0.042 58.001 58.200 -0.263 0.000 1.056 57 S CB 0.188 63.219 63.200 -0.281 0.000 0.836 57 S HN 0.810 nan 8.310 nan 0.000 0.504 58 E N 2.750 122.685 120.200 -0.443 0.000 2.153 58 E HA -0.149 4.200 4.350 -0.002 0.000 0.194 58 E C 1.180 177.570 176.600 -0.349 0.000 0.988 58 E CA 1.084 57.101 56.400 -0.638 0.000 0.811 58 E CB -0.103 28.750 29.700 -1.411 0.000 0.746 58 E HN 0.679 nan 8.360 nan 0.000 0.466 59 D N 1.406 121.636 120.400 -0.284 0.000 2.203 59 D HA -0.196 4.443 4.640 -0.002 0.000 0.199 59 D C 2.106 178.534 176.300 0.213 0.000 0.997 59 D CA 1.188 55.111 54.000 -0.128 0.000 0.863 59 D CB -0.264 40.318 40.800 -0.362 0.000 0.928 59 D HN 0.432 nan 8.370 nan 0.000 0.458 60 I N -2.100 118.572 120.570 0.170 0.000 2.756 60 I HA -0.117 4.052 4.170 -0.002 0.000 0.262 60 I C 1.868 178.191 176.117 0.344 0.000 1.225 60 I CA 0.834 62.397 61.300 0.439 0.000 1.472 60 I CB -0.254 37.929 38.000 0.305 0.000 1.094 60 I HN -0.095 nan 8.210 nan 0.000 0.454 61 L N 0.196 121.506 121.223 0.146 0.000 2.416 61 L HA 0.088 4.427 4.340 -0.002 0.000 0.216 61 L C 2.570 179.705 176.870 0.442 0.000 1.098 61 L CA 0.180 55.082 54.840 0.102 0.000 0.840 61 L CB -0.453 41.748 42.059 0.236 0.000 0.981 61 L HN 0.152 nan 8.230 nan 0.000 0.462 62 S N 1.515 117.524 115.700 0.516 0.000 2.380 62 S HA -0.310 4.159 4.470 -0.002 0.000 0.229 62 S C 2.033 176.865 174.600 0.387 0.000 1.050 62 S CA 1.858 60.370 58.200 0.521 0.000 1.100 62 S CB -0.458 63.054 63.200 0.520 0.000 0.984 62 S HN 0.525 nan 8.310 nan 0.000 0.434 63 A N 0.449 123.404 122.820 0.225 0.000 2.264 63 A HA 0.401 4.721 4.320 -0.002 0.000 0.207 63 A C 1.853 179.527 177.584 0.151 0.000 1.196 63 A CA 1.087 53.176 52.037 0.087 0.000 0.778 63 A CB -0.630 18.351 19.000 -0.031 0.000 0.779 63 A HN 0.517 nan 8.150 nan 0.000 0.483 64 A N -1.320 121.655 122.820 0.257 0.000 2.220 64 A HA 0.541 4.860 4.320 -0.002 0.000 0.211 64 A C 0.511 178.207 177.584 0.188 0.000 1.176 64 A CA -0.101 52.125 52.037 0.315 0.000 0.834 64 A CB -0.071 19.045 19.000 0.194 0.000 0.868 64 A HN 0.361 nan 8.150 nan 0.000 0.488 70 R N 1.784 122.292 120.500 0.014 0.000 2.357 70 R HA 0.146 4.485 4.340 -0.002 0.000 0.202 70 R C 1.319 177.419 176.300 -0.334 0.000 1.047 70 R CA 0.069 55.850 56.100 -0.532 0.000 1.034 70 R CB -0.074 29.041 30.300 -1.975 0.000 0.875 70 R HN 0.577 nan 8.270 nan 0.000 0.473 71 L N -0.553 120.644 121.223 -0.044 0.000 2.201 71 L HA -0.051 4.288 4.340 -0.002 0.000 0.212 71 L C 0.512 177.196 176.870 -0.308 0.000 1.105 71 L CA 0.987 55.728 54.840 -0.164 0.000 0.775 71 L CB -0.220 41.700 42.059 -0.231 0.000 0.913 71 L HN 0.021 nan 8.230 nan 0.000 0.440 72 F N 0.383 120.340 119.950 0.011 0.000 2.573 72 F HA 0.178 4.704 4.527 -0.002 0.000 0.349 72 F C 0.133 175.944 175.800 0.018 0.000 1.213 72 F CA 0.017 58.029 58.000 0.020 0.000 1.300 72 F CB 0.007 39.041 39.000 0.055 0.000 1.661 72 F HN -0.203 nan 8.300 nan 0.000 0.616 73 T N 0.193 114.819 114.554 0.119 0.000 3.011 73 T HA 0.119 4.468 4.350 -0.002 0.000 0.303 73 T C -0.730 174.048 174.700 0.130 0.000 0.997 73 T CA -0.831 61.327 62.100 0.097 0.000 1.007 73 T CB 1.726 70.656 68.868 0.104 0.000 1.017 73 T HN 0.322 nan 8.240 nan 0.000 0.443 74 E N 2.934 123.179 120.200 0.074 0.000 2.129 74 E HA 0.257 4.606 4.350 -0.002 0.000 0.283 74 E C -1.133 175.478 176.600 0.017 0.000 1.080 74 E CA -0.356 56.103 56.400 0.099 0.000 0.867 74 E CB 0.454 30.221 29.700 0.112 0.000 1.056 74 E HN 0.512 nan 8.360 nan 0.000 0.404 75 Y N 4.909 125.212 120.300 0.005 0.000 2.361 75 Y HA 0.341 4.890 4.550 -0.002 0.000 0.332 75 Y C -1.699 174.193 175.900 -0.013 0.000 1.101 75 Y CA -1.980 56.102 58.100 -0.030 0.000 1.137 75 Y CB 1.258 39.682 38.460 -0.059 0.000 1.207 75 Y HN 0.513 nan 8.280 nan 0.000 0.463 76 P HA 0.216 nan 4.420 nan 0.000 0.286 76 P C -0.315 177.023 177.300 0.063 0.000 1.261 76 P CA -0.403 62.729 63.100 0.053 0.000 0.821 76 P CB 1.575 33.274 31.700 -0.001 0.000 1.013 77 E N 1.474 121.701 120.200 0.046 0.000 2.219 77 E HA -0.158 4.192 4.350 -0.002 0.000 0.198 77 E C 1.913 178.517 176.600 0.005 0.000 0.998 77 E CA 1.550 57.968 56.400 0.031 0.000 0.818 77 E CB -0.510 29.205 29.700 0.024 0.000 0.741 77 E HN 0.720 nan 8.360 nan 0.000 0.477 78 G N 0.252 109.048 108.800 -0.007 0.000 2.776 78 G HA2 -0.008 3.951 3.960 -0.002 0.000 0.209 78 G HA3 -0.008 3.951 3.960 -0.002 0.000 0.209 78 G C 0.572 175.438 174.900 -0.057 0.000 1.145 78 G CA 0.078 45.159 45.100 -0.033 0.000 0.791 78 G HN 0.061 nan 8.290 nan 0.000 0.530 79 I N 0.910 121.456 120.570 -0.041 0.000 2.466 79 I HA 0.202 4.371 4.170 -0.002 0.000 0.289 79 I C -0.329 175.748 176.117 -0.066 0.000 1.026 79 I CA -1.037 60.219 61.300 -0.074 0.000 1.078 79 I CB 2.623 40.564 38.000 -0.097 0.000 1.249 79 I HN -0.330 nan 8.210 nan 0.000 0.429 80 V N 4.706 124.543 119.914 -0.129 0.000 2.617 80 V HA -0.086 4.033 4.120 -0.002 0.000 0.304 80 V C 0.448 176.305 176.094 -0.396 0.000 1.040 80 V CA 0.476 62.667 62.300 -0.182 0.000 1.149 80 V CB 0.544 32.292 31.823 -0.126 0.000 0.914 80 V HN 0.675 nan 8.190 nan 0.000 0.487 81 D N 3.855 123.957 120.400 -0.496 0.000 2.522 81 D HA 0.061 4.700 4.640 -0.002 0.000 0.218 81 D C 0.703 176.659 176.300 -0.573 0.000 1.149 81 D CA -0.321 53.151 54.000 -0.881 0.000 0.981 81 D CB 0.158 40.566 40.800 -0.653 0.000 1.041 81 D HN 0.600 nan 8.370 nan 0.000 0.518 82 Y N 3.053 122.925 120.300 -0.712 0.000 2.151 82 Y HA -0.300 4.249 4.550 -0.002 0.000 0.284 82 Y C 1.190 176.662 175.900 -0.713 0.000 1.166 82 Y CA 1.834 59.530 58.100 -0.672 0.000 1.163 82 Y CB -0.128 37.859 38.460 -0.790 0.000 0.974 82 Y HN 0.300 nan 8.280 nan 0.000 0.511 83 F N 0.246 120.049 119.950 -0.244 0.000 2.084 83 F HA -0.152 4.374 4.527 -0.002 0.000 0.296 83 F C 2.325 177.931 175.800 -0.324 0.000 1.111 83 F CA 1.664 59.471 58.000 -0.321 0.000 1.224 83 F CB -0.511 38.282 39.000 -0.344 0.000 0.991 83 F HN -0.180 nan 8.300 nan 0.000 0.471 84 K N 0.047 120.329 120.400 -0.196 0.000 2.211 84 K HA -0.122 4.197 4.320 -0.002 0.000 0.203 84 K C 1.606 177.870 176.600 -0.561 0.000 1.050 84 K CA 1.057 57.174 56.287 -0.284 0.000 0.945 84 K CB -0.348 31.989 32.500 -0.272 0.000 0.732 84 K HN 0.158 nan 8.250 nan 0.000 0.451 85 N N 0.876 119.193 118.700 -0.637 0.000 2.223 85 N HA -0.125 4.614 4.740 -0.002 0.000 0.185 85 N C 1.693 176.894 175.510 -0.515 0.000 1.016 85 N CA 1.562 54.146 53.050 -0.777 0.000 0.863 85 N CB -0.196 37.986 38.487 -0.508 0.000 0.983 85 N HN 0.201 nan 8.380 nan 0.000 0.429 86 S N -1.215 114.254 115.700 -0.386 0.000 2.562 86 S HA 0.089 4.558 4.470 -0.002 0.000 0.221 86 S C 0.964 175.527 174.600 -0.062 0.000 0.975 86 S CA -0.366 57.707 58.200 -0.211 0.000 0.918 86 S CB -0.452 62.645 63.200 -0.171 0.000 0.772 86 S HN 0.128 nan 8.310 nan 0.000 0.531 87 C N 3.633 122.890 119.300 -0.072 0.000 2.520 87 C HA 0.429 4.888 4.460 -0.002 0.000 0.376 87 C C -0.438 174.617 174.990 0.109 0.000 1.268 87 C CA -1.348 57.696 59.018 0.044 0.000 2.414 87 C CB 1.071 28.840 27.740 0.049 0.000 2.521 87 C HN 0.395 nan 8.230 nan 0.000 0.618 88 P HA 0.015 nan 4.420 nan 0.000 0.241 88 P C 1.024 178.378 177.300 0.091 0.000 1.191 88 P CA 1.054 64.212 63.100 0.095 0.000 0.771 88 P CB 0.041 31.795 31.700 0.090 0.000 0.929 89 A N 0.518 123.384 122.820 0.077 0.000 1.908 89 A HA 0.210 4.530 4.320 -0.002 0.000 0.218 89 A C 1.425 179.068 177.584 0.098 0.000 1.181 89 A CA 1.892 53.973 52.037 0.073 0.000 0.627 89 A CB -1.475 17.558 19.000 0.054 0.000 0.818 89 A HN 0.437 nan 8.150 nan 0.000 0.445 90 G N -2.394 106.481 108.800 0.125 0.000 2.512 90 G HA2 0.159 4.118 3.960 -0.002 0.000 0.210 90 G HA3 0.159 4.118 3.960 -0.002 0.000 0.210 90 G C -0.280 174.801 174.900 0.302 0.000 1.295 90 G CA 0.143 45.370 45.100 0.212 0.000 0.934 90 G HN 2.001 nan 8.290 nan 0.000 0.554 91 Y N -2.097 118.303 120.300 0.167 0.000 2.744 91 Y HA 0.852 5.401 4.550 -0.002 0.000 0.330 91 Y C 0.072 176.101 175.900 0.215 0.000 1.263 91 Y CA -0.070 58.159 58.100 0.215 0.000 1.065 91 Y CB 1.203 39.872 38.460 0.349 0.000 1.306 91 Y HN 1.596 nan 8.280 nan 0.000 0.459 92 T N -1.049 113.581 114.554 0.126 0.000 2.901 92 T HA 0.756 5.105 4.350 -0.002 0.000 0.293 92 T C -1.459 173.300 174.700 0.099 0.000 1.084 92 T CA -0.610 61.401 62.100 -0.148 0.000 1.008 92 T CB 2.303 71.086 68.868 -0.143 0.000 1.170 92 T HN 1.358 nan 8.240 nan 0.000 0.509 93 W N 0.020 121.114 121.300 -0.342 0.000 3.137 93 W HA 0.590 5.249 4.660 -0.002 0.000 0.324 93 W C -1.917 174.152 176.519 -0.750 0.000 1.253 93 W CA -0.855 56.287 57.345 -0.337 0.000 1.183 93 W CB 0.726 30.189 29.460 0.004 0.000 1.424 93 W HN 0.753 nan 8.180 nan 0.000 0.566 94 H N 1.918 121.071 119.070 0.139 0.000 2.759 94 H HA 0.557 5.112 4.556 -0.001 0.000 0.354 94 H C -0.947 174.414 175.328 0.054 0.000 1.074 94 H CA -0.683 55.350 56.048 -0.025 0.000 1.226 94 H CB 3.309 33.019 29.762 -0.088 0.000 1.648 94 H HN 0.479 nan 8.280 nan 0.000 0.529 95 R N 1.305 121.858 120.500 0.088 0.000 2.771 95 R HA 0.496 4.835 4.340 -0.002 0.000 0.274 95 R C -1.144 174.984 176.300 -0.288 0.000 0.987 95 R CA -0.641 55.422 56.100 -0.062 0.000 0.908 95 R CB 1.827 32.113 30.300 -0.023 0.000 1.213 95 R HN 0.733 nan 8.270 nan 0.000 0.468 96 S N 2.878 118.433 115.700 -0.242 0.000 2.502 96 S HA 0.553 5.022 4.470 -0.002 0.000 0.304 96 S C -0.806 173.733 174.600 -0.101 0.000 1.097 96 S CA -0.705 57.347 58.200 -0.247 0.000 1.045 96 S CB 0.841 63.975 63.200 -0.109 0.000 1.019 96 S HN 0.444 nan 8.310 nan 0.000 0.481 97 F N 1.677 121.518 119.950 -0.181 0.000 2.426 97 F HA 0.510 5.036 4.527 -0.001 0.000 0.348 97 F C 0.863 176.532 175.800 -0.219 0.000 1.124 97 F CA -1.137 56.722 58.000 -0.236 0.000 1.008 97 F CB 1.825 40.659 39.000 -0.277 0.000 1.139 97 F HN 0.383 nan 8.300 nan 0.000 0.452 98 R N 4.000 124.469 120.500 -0.051 0.000 2.312 98 R HA 0.328 4.667 4.340 -0.002 0.000 0.310 98 R C -1.180 175.035 176.300 -0.142 0.000 1.064 98 R CA -0.610 55.460 56.100 -0.050 0.000 0.983 98 R CB 0.933 31.220 30.300 -0.022 0.000 1.139 98 R HN 0.453 nan 8.270 nan 0.000 0.536 99 F N 1.597 121.549 119.950 0.002 0.000 2.459 99 F HA -0.002 4.524 4.527 -0.002 0.000 0.346 99 F C 1.992 177.725 175.800 -0.113 0.000 1.128 99 F CA -0.180 57.739 58.000 -0.134 0.000 1.268 99 F CB 0.810 39.748 39.000 -0.103 0.000 1.161 99 F HN 0.529 nan 8.300 nan 0.000 0.583 100 E N -0.008 120.193 120.200 0.001 0.000 2.267 100 E HA -0.236 4.114 4.350 -0.002 0.000 0.197 100 E C 0.381 177.060 176.600 0.132 0.000 0.998 100 E CA 1.490 57.917 56.400 0.044 0.000 0.830 100 E CB -0.490 29.224 29.700 0.025 0.000 0.751 100 E HN 0.682 nan 8.360 nan 0.000 0.491 101 D N -0.461 120.080 120.400 0.234 0.000 2.491 101 D HA 0.160 4.799 4.640 -0.002 0.000 0.228 101 D C 1.180 177.566 176.300 0.143 0.000 1.183 101 D CA 0.137 54.262 54.000 0.209 0.000 0.827 101 D CB 0.388 41.354 40.800 0.277 0.000 0.989 101 D HN 0.306 nan 8.370 nan 0.000 0.494 102 G N -0.486 108.384 108.800 0.118 0.000 2.225 102 G HA2 -0.225 3.735 3.960 -0.002 0.000 0.254 102 G HA3 -0.225 3.735 3.960 -0.002 0.000 0.254 102 G C 0.586 175.503 174.900 0.029 0.000 0.988 102 G CA 0.061 45.199 45.100 0.065 0.000 0.625 102 G HN 0.872 nan 8.290 nan 0.000 0.527 103 A N -0.168 122.660 122.820 0.014 0.000 2.407 103 A HA 0.746 5.065 4.320 -0.002 0.000 0.248 103 A C 0.518 178.119 177.584 0.028 0.000 1.082 103 A CA 0.598 52.504 52.037 -0.217 0.000 0.785 103 A CB 1.033 19.530 19.000 -0.839 0.000 1.020 103 A HN 2.022 nan 8.150 nan 0.000 0.489 104 V N 0.197 120.076 119.914 -0.059 0.000 2.760 104 V HA 0.712 4.832 4.120 -0.002 0.000 0.309 104 V C -0.555 175.567 176.094 0.047 0.000 1.077 104 V CA -0.759 61.584 62.300 0.070 0.000 0.910 104 V CB 0.854 32.681 31.823 0.007 0.000 1.008 104 V HN 1.042 nan 8.190 nan 0.000 0.424 105 C N 5.607 124.972 119.300 0.108 0.000 2.667 105 C HA 0.886 5.345 4.460 -0.002 0.000 0.323 105 C C -0.233 174.486 174.990 -0.452 0.000 1.214 105 C CA -0.687 58.256 59.018 -0.125 0.000 1.721 105 C CB 1.280 29.059 27.740 0.065 0.000 2.275 105 C HN 1.134 nan 8.230 nan 0.000 0.491 106 I N 0.060 120.264 120.570 -0.611 0.000 2.656 106 I HA 0.826 4.995 4.170 -0.002 0.000 0.292 106 I C -0.687 175.047 176.117 -0.639 0.000 1.144 106 I CA -0.323 60.647 61.300 -0.549 0.000 1.038 106 I CB 1.339 39.188 38.000 -0.252 0.000 1.244 106 I HN 0.792 nan 8.210 nan 0.000 0.420 107 C N 2.022 120.995 119.300 -0.546 0.000 2.994 107 C HA 0.950 5.409 4.460 -0.002 0.000 0.304 107 C C -0.147 174.580 174.990 -0.439 0.000 1.273 107 C CA -0.541 58.227 59.018 -0.417 0.000 1.537 107 C CB 1.090 28.709 27.740 -0.201 0.000 2.001 107 C HN 0.916 nan 8.230 nan 0.000 0.471 108 S N -0.230 115.107 115.700 -0.605 0.000 2.588 108 S HA 0.993 5.462 4.470 -0.002 0.000 0.275 108 S C -0.737 173.190 174.600 -1.121 0.000 1.130 108 S CA -0.124 57.555 58.200 -0.868 0.000 0.855 108 S CB 1.859 64.890 63.200 -0.283 0.000 1.116 108 S HN 1.784 nan 8.310 nan 0.000 0.472 109 A N 1.255 123.229 122.820 -1.410 0.000 2.604 109 A HA 0.706 5.025 4.320 -0.002 0.000 0.295 109 A C -2.210 174.890 177.584 -0.807 0.000 1.067 109 A CA -0.586 50.818 52.037 -1.054 0.000 0.683 109 A CB 1.584 19.983 19.000 -1.002 0.000 1.281 109 A HN 0.667 nan 8.150 nan 0.000 0.407 110 D N 1.435 121.512 120.400 -0.537 0.000 2.492 110 D HA 0.584 5.223 4.640 -0.002 0.000 0.248 110 D C -1.443 174.698 176.300 -0.265 0.000 1.101 110 D CA -0.125 53.668 54.000 -0.345 0.000 0.840 110 D CB 1.226 41.902 40.800 -0.207 0.000 1.209 110 D HN 0.265 nan 8.370 nan 0.000 0.524 111 I N 2.518 122.959 120.570 -0.216 0.000 2.354 111 I HA 0.301 4.470 4.170 -0.002 0.000 0.292 111 I C 0.263 176.418 176.117 0.063 0.000 0.989 111 I CA -0.096 61.188 61.300 -0.026 0.000 1.188 111 I CB 2.046 40.056 38.000 0.017 0.000 1.342 111 I HN 0.194 nan 8.210 nan 0.000 0.457 112 T N 4.998 119.629 114.554 0.127 0.000 2.893 112 T HA 0.601 4.950 4.350 -0.002 0.000 0.293 112 T C -0.680 174.123 174.700 0.172 0.000 1.027 112 T CA -0.569 61.619 62.100 0.146 0.000 0.988 112 T CB 1.950 70.908 68.868 0.149 0.000 1.043 112 T HN 0.124 nan 8.240 nan 0.000 0.461 113 V N 3.517 123.517 119.914 0.143 0.000 2.427 113 V HA 0.455 4.574 4.120 -0.002 0.000 0.286 113 V C 0.163 176.338 176.094 0.136 0.000 1.034 113 V CA -0.939 61.431 62.300 0.116 0.000 0.893 113 V CB 1.539 33.416 31.823 0.091 0.000 0.982 113 V HN 0.812 nan 8.190 nan 0.000 0.452 114 N N 4.193 122.970 118.700 0.129 0.000 2.589 114 N HA 0.181 4.920 4.740 -0.002 0.000 0.232 114 N C 0.701 176.264 175.510 0.088 0.000 1.015 114 N CA -0.139 53.006 53.050 0.159 0.000 0.931 114 N CB 1.814 40.466 38.487 0.274 0.000 1.150 114 N HN 0.391 nan 8.380 nan 0.000 0.512 115 V N 5.111 125.073 119.914 0.080 0.000 2.295 115 V HA -0.284 3.835 4.120 -0.002 0.000 0.246 115 V C 2.623 178.748 176.094 0.052 0.000 1.049 115 V CA 2.006 64.343 62.300 0.061 0.000 1.024 115 V CB -0.560 31.297 31.823 0.056 0.000 0.648 115 V HN 0.718 nan 8.190 nan 0.000 0.447 116 R N 1.256 121.789 120.500 0.055 0.000 2.096 116 R HA -0.226 4.113 4.340 -0.002 0.000 0.240 116 R C 1.820 178.146 176.300 0.044 0.000 1.139 116 R CA 2.301 58.429 56.100 0.046 0.000 0.952 116 R CB -0.656 29.672 30.300 0.047 0.000 0.854 116 R HN 0.555 nan 8.270 nan 0.000 0.436 117 E N 0.511 120.743 120.200 0.054 0.000 2.481 117 E HA -0.057 4.292 4.350 -0.002 0.000 0.195 117 E C -0.166 176.443 176.600 0.016 0.000 1.047 117 E CA 0.090 56.512 56.400 0.038 0.000 0.867 117 E CB -0.100 29.631 29.700 0.051 0.000 0.858 117 E HN 0.373 nan 8.360 nan 0.000 0.513 118 N N 0.436 119.150 118.700 0.024 0.000 2.727 118 N HA -0.198 4.541 4.740 -0.002 0.000 0.249 118 N C -1.620 173.889 175.510 -0.003 0.000 1.048 118 N CA 0.538 53.603 53.050 0.025 0.000 0.714 118 N CB -1.551 36.956 38.487 0.034 0.000 0.959 118 N HN 0.227 nan 8.380 nan 0.000 0.544 119 C N 0.535 119.802 119.300 -0.055 0.000 2.634 119 C HA 0.765 5.224 4.460 -0.002 0.000 0.313 119 C C 0.035 174.880 174.990 -0.242 0.000 1.198 119 C CA -1.060 57.854 59.018 -0.172 0.000 1.605 119 C CB 0.763 28.321 27.740 -0.302 0.000 2.196 119 C HN 0.354 nan 8.230 nan 0.000 0.486 120 I N 4.580 125.011 120.570 -0.233 0.000 2.377 120 I HA 0.340 4.509 4.170 -0.002 0.000 0.293 120 I C -1.025 174.921 176.117 -0.285 0.000 0.987 120 I CA -0.362 60.852 61.300 -0.144 0.000 1.185 120 I CB 1.059 39.085 38.000 0.043 0.000 1.341 120 I HN 0.607 nan 8.210 nan 0.000 0.455 121 Y N 4.386 124.721 120.300 0.058 0.000 2.335 121 Y HA 0.319 4.868 4.550 -0.002 0.000 0.339 121 Y C -0.054 175.891 175.900 0.074 0.000 0.987 121 Y CA -0.440 57.696 58.100 0.060 0.000 1.140 121 Y CB 0.913 39.418 38.460 0.076 0.000 1.173 121 Y HN 0.493 nan 8.280 nan 0.000 0.486 122 H N 2.918 122.026 119.070 0.062 0.000 2.539 122 H HA 0.373 4.928 4.556 -0.001 0.000 0.332 122 H C -1.069 174.350 175.328 0.153 0.000 1.031 122 H CA -0.577 55.538 56.048 0.112 0.000 1.206 122 H CB 0.860 30.717 29.762 0.158 0.000 1.446 122 H HN 0.548 nan 8.280 nan 0.000 0.496 123 E N 3.447 123.558 120.200 -0.147 0.000 2.185 123 E HA 0.242 4.591 4.350 -0.002 0.000 0.261 123 E C -0.865 175.587 176.600 -0.247 0.000 0.879 123 E CA -0.505 55.843 56.400 -0.087 0.000 0.756 123 E CB 1.749 31.409 29.700 -0.067 0.000 1.152 123 E HN 0.717 nan 8.360 nan 0.000 0.416 124 S N 1.490 117.118 115.700 -0.121 0.000 2.638 124 S HA 0.701 5.170 4.470 -0.002 0.000 0.302 124 S C -0.205 174.292 174.600 -0.172 0.000 1.096 124 S CA -0.652 57.422 58.200 -0.211 0.000 0.953 124 S CB 2.331 65.453 63.200 -0.130 0.000 1.107 124 S HN 0.192 nan 8.310 nan 0.000 0.503 125 T N 1.613 116.020 114.554 -0.245 0.000 2.879 125 T HA 0.622 4.971 4.350 -0.002 0.000 0.290 125 T C -2.000 172.480 174.700 -0.366 0.000 0.993 125 T CA -0.377 61.547 62.100 -0.293 0.000 0.975 125 T CB 0.474 69.231 68.868 -0.185 0.000 0.981 125 T HN 0.562 nan 8.240 nan 0.000 0.439 126 F N 4.478 123.997 119.950 -0.717 0.000 2.539 126 F HA 0.698 5.225 4.527 -0.001 0.000 0.318 126 F C -1.817 173.519 175.800 -0.773 0.000 1.135 126 F CA -0.694 56.998 58.000 -0.515 0.000 0.915 126 F CB 1.297 40.255 39.000 -0.070 0.000 1.176 126 F HN 0.579 nan 8.300 nan 0.000 0.440 127 Y N 3.214 123.289 120.300 -0.376 0.000 2.457 127 Y HA 0.708 5.257 4.550 -0.001 0.000 0.343 127 Y C 0.197 175.972 175.900 -0.209 0.000 0.994 127 Y CA -1.239 56.784 58.100 -0.128 0.000 1.031 127 Y CB 2.446 40.830 38.460 -0.126 0.000 1.246 127 Y HN 0.753 nan 8.280 nan 0.000 0.449 128 G N 0.958 109.903 108.800 0.241 0.000 2.612 128 G HA2 0.707 4.666 3.960 -0.002 0.000 0.298 128 G HA3 0.707 4.666 3.960 -0.002 0.000 0.298 128 G C -2.098 172.912 174.900 0.183 0.000 1.336 128 G CA -0.906 44.338 45.100 0.240 0.000 0.953 128 G HN 0.489 nan 8.290 nan 0.000 0.482 129 V N 1.097 121.019 119.914 0.013 0.000 2.969 129 V HA 0.458 4.578 4.120 -0.002 0.000 0.304 129 V C -0.779 175.217 176.094 -0.163 0.000 1.192 129 V CA -0.863 61.429 62.300 -0.012 0.000 0.962 129 V CB 2.091 33.915 31.823 0.001 0.000 1.045 129 V HN 0.943 nan 8.190 nan 0.000 0.428 130 N N 2.645 121.309 118.700 -0.060 0.000 2.771 130 N HA -0.175 4.564 4.740 -0.002 0.000 0.249 130 N C -0.889 174.552 175.510 -0.114 0.000 1.069 130 N CA 0.753 53.766 53.050 -0.062 0.000 0.688 130 N CB -1.057 37.395 38.487 -0.058 0.000 0.928 130 N HN 0.514 nan 8.380 nan 0.000 0.551 131 F N 1.040 121.020 119.950 0.049 0.000 2.404 131 F HA 0.313 4.839 4.527 -0.001 0.000 0.358 131 F C -1.319 174.485 175.800 0.007 0.000 1.120 131 F CA -1.783 56.224 58.000 0.011 0.000 1.144 131 F CB 0.770 39.756 39.000 -0.023 0.000 1.133 131 F HN -0.116 nan 8.300 nan 0.000 0.495 132 P HA -0.037 nan 4.420 nan 0.000 0.264 132 P C 0.189 177.531 177.300 0.070 0.000 1.183 132 P CA 0.238 63.394 63.100 0.093 0.000 0.763 132 P CB 0.919 32.659 31.700 0.066 0.000 0.807 133 A N 3.603 126.453 122.820 0.049 0.000 1.978 133 A HA -0.186 4.133 4.320 -0.002 0.000 0.220 133 A C 1.429 179.008 177.584 -0.009 0.000 1.170 133 A CA 1.973 54.024 52.037 0.023 0.000 0.636 133 A CB -0.864 18.150 19.000 0.022 0.000 0.810 133 A HN 0.654 nan 8.150 nan 0.000 0.448 134 D N -0.768 119.626 120.400 -0.010 0.000 2.342 134 D HA 0.248 4.887 4.640 -0.002 0.000 0.221 134 D C 0.787 177.054 176.300 -0.054 0.000 1.101 134 D CA 0.414 54.396 54.000 -0.031 0.000 0.837 134 D CB -0.736 40.052 40.800 -0.020 0.000 0.938 134 D HN 0.261 nan 8.370 nan 0.000 0.508 135 G N 1.448 110.213 108.800 -0.058 0.000 2.562 135 G HA2 0.307 4.266 3.960 -0.002 0.000 0.275 135 G HA3 0.307 4.266 3.960 -0.002 0.000 0.275 135 G C -1.313 173.459 174.900 -0.214 0.000 1.196 135 G CA -1.154 43.876 45.100 -0.116 0.000 0.908 135 G HN -0.092 nan 8.290 nan 0.000 0.524 136 P HA -0.075 nan 4.420 nan 0.000 0.222 136 P C 1.708 178.771 177.300 -0.395 0.000 1.147 136 P CA 0.535 63.397 63.100 -0.397 0.000 0.790 136 P CB 0.254 31.630 31.700 -0.540 0.000 0.780 137 V N -0.160 119.490 119.914 -0.440 0.000 2.346 137 V HA -0.133 3.986 4.120 -0.002 0.000 0.244 137 V C 2.609 178.505 176.094 -0.330 0.000 1.037 137 V CA 1.521 63.558 62.300 -0.438 0.000 1.029 137 V CB -0.961 30.453 31.823 -0.680 0.000 0.663 137 V HN 0.015 nan 8.190 nan 0.000 0.454 138 M N -0.650 118.804 119.600 -0.244 0.000 2.419 138 M HA 0.042 4.521 4.480 -0.002 0.000 0.264 138 M C 1.652 177.860 176.300 -0.153 0.000 1.082 138 M CA 1.182 56.386 55.300 -0.160 0.000 1.119 138 M CB -0.808 31.749 32.600 -0.072 0.000 1.398 138 M HN 0.172 nan 8.290 nan 0.000 0.453 139 K N 0.810 121.111 120.400 -0.165 0.000 2.417 139 K HA 0.118 4.437 4.320 -0.002 0.000 0.196 139 K C 0.009 176.510 176.600 -0.166 0.000 1.023 139 K CA -0.008 56.192 56.287 -0.145 0.000 1.122 139 K CB 0.029 32.451 32.500 -0.131 0.000 0.850 139 K HN 0.333 nan 8.250 nan 0.000 0.521 140 K N 0.673 120.951 120.400 -0.203 0.000 3.278 140 K HA -0.171 4.148 4.320 -0.002 0.000 0.270 140 K C 0.332 176.816 176.600 -0.193 0.000 0.955 140 K CA 0.412 56.570 56.287 -0.214 0.000 0.723 140 K CB -0.640 31.739 32.500 -0.203 0.000 1.382 140 K HN 0.049 nan 8.250 nan 0.000 0.461 141 M N -0.302 119.176 119.600 -0.204 0.000 2.383 141 M HA -0.001 4.478 4.480 -0.002 0.000 0.247 141 M C 0.836 177.026 176.300 -0.183 0.000 1.117 141 M CA 0.552 55.747 55.300 -0.175 0.000 0.995 141 M CB -0.084 32.417 32.600 -0.164 0.000 1.480 141 M HN 0.313 nan 8.290 nan 0.000 0.485 142 T N -1.383 113.038 114.554 -0.221 0.000 2.922 142 T HA 0.497 4.846 4.350 -0.002 0.000 0.285 142 T C 1.157 175.731 174.700 -0.211 0.000 1.005 142 T CA 0.059 62.022 62.100 -0.229 0.000 1.061 142 T CB 1.853 70.545 68.868 -0.293 0.000 1.007 142 T HN 0.348 nan 8.240 nan 0.000 0.502 143 T N -1.524 112.913 114.554 -0.194 0.000 3.176 143 T HA 0.346 4.695 4.350 -0.002 0.000 0.259 143 T C 0.364 174.970 174.700 -0.156 0.000 0.978 143 T CA -0.281 61.724 62.100 -0.157 0.000 1.050 143 T CB 0.161 68.964 68.868 -0.107 0.000 1.136 143 T HN 0.598 nan 8.240 nan 0.000 0.465 144 N N -0.755 117.845 118.700 -0.166 0.000 2.859 144 N HA 0.288 5.027 4.740 -0.002 0.000 0.250 144 N C -2.134 173.305 175.510 -0.118 0.000 1.341 144 N CA -0.566 52.416 53.050 -0.114 0.000 0.881 144 N CB 1.360 39.839 38.487 -0.013 0.000 1.516 144 N HN 0.295 nan 8.380 nan 0.000 0.503 145 W N 1.165 122.477 121.300 0.020 0.000 2.315 145 W HA 0.311 4.970 4.660 -0.002 0.000 0.316 145 W C 1.005 177.531 176.519 0.012 0.000 1.211 145 W CA -0.239 57.118 57.345 0.020 0.000 1.201 145 W CB 0.610 30.072 29.460 0.003 0.000 1.184 145 W HN 0.205 nan 8.180 nan 0.000 0.544 146 E N 3.155 123.519 120.200 0.275 0.000 2.373 146 E HA 0.136 4.485 4.350 -0.002 0.000 0.263 146 E C -1.945 174.729 176.600 0.123 0.000 1.073 146 E CA -1.696 54.793 56.400 0.147 0.000 0.894 146 E CB 0.312 30.071 29.700 0.098 0.000 1.008 146 E HN -0.014 nan 8.360 nan 0.000 0.420 147 P HA -0.078 nan 4.420 nan 0.000 0.266 147 P C -0.852 176.467 177.300 0.032 0.000 1.193 147 P CA 0.367 63.495 63.100 0.047 0.000 0.770 147 P CB 0.672 32.380 31.700 0.014 0.000 0.836 148 S N 1.400 117.123 115.700 0.038 0.000 2.806 148 S HA 0.659 5.128 4.470 -0.002 0.000 0.306 148 S C -1.286 173.330 174.600 0.027 0.000 1.167 148 S CA -0.707 57.504 58.200 0.019 0.000 0.847 148 S CB 1.420 64.607 63.200 -0.022 0.000 1.216 148 S HN 0.541 nan 8.310 nan 0.000 0.532 149 C N 1.426 120.727 119.300 0.001 0.000 2.547 149 C HA 0.598 5.057 4.460 -0.002 0.000 0.327 149 C C -0.362 174.663 174.990 0.057 0.000 1.076 149 C CA -0.235 58.762 59.018 -0.034 0.000 1.390 149 C CB -0.508 27.103 27.740 -0.215 0.000 1.918 149 C HN 0.995 nan 8.230 nan 0.000 0.438 150 E N 3.499 123.802 120.200 0.171 0.000 2.301 150 E HA 0.323 4.672 4.350 -0.002 0.000 0.275 150 E C -0.530 176.245 176.600 0.291 0.000 1.030 150 E CA -0.307 56.223 56.400 0.216 0.000 0.852 150 E CB 0.799 30.677 29.700 0.297 0.000 1.060 150 E HN 0.663 nan 8.360 nan 0.000 0.401 151 K N 5.333 125.889 120.400 0.260 0.000 2.253 151 K HA 0.247 4.566 4.320 -0.002 0.000 0.277 151 K C -0.958 175.703 176.600 0.101 0.000 1.053 151 K CA -0.511 55.923 56.287 0.245 0.000 0.892 151 K CB 0.546 33.168 32.500 0.203 0.000 1.102 151 K HN 0.372 nan 8.250 nan 0.000 0.469 152 I N 6.742 127.285 120.570 -0.046 0.000 2.321 152 I HA 0.325 4.494 4.170 -0.002 0.000 0.291 152 I C -0.017 176.045 176.117 -0.093 0.000 0.998 152 I CA -0.607 60.602 61.300 -0.151 0.000 1.227 152 I CB 0.832 38.509 38.000 -0.539 0.000 1.368 152 I HN 0.665 nan 8.210 nan 0.000 0.466 153 I N 8.258 128.834 120.570 0.010 0.000 2.530 153 I HA 0.423 4.592 4.170 -0.002 0.000 0.297 153 I C -2.385 173.749 176.117 0.028 0.000 1.011 153 I CA -1.866 59.465 61.300 0.052 0.000 1.107 153 I CB 2.971 40.997 38.000 0.043 0.000 1.285 153 I HN 0.299 nan 8.210 nan 0.000 0.436 154 P HA 0.434 nan 4.420 nan 0.000 0.290 154 P C -0.927 176.384 177.300 0.019 0.000 1.283 154 P CA -0.468 62.635 63.100 0.005 0.000 0.869 154 P CB 1.895 33.609 31.700 0.022 0.000 1.100 155 I N 2.644 123.220 120.570 0.010 0.000 2.555 155 I HA 0.224 4.393 4.170 -0.002 0.000 0.275 155 I C 1.366 177.501 176.117 0.030 0.000 1.082 155 I CA -0.322 60.992 61.300 0.023 0.000 1.167 155 I CB -0.043 37.972 38.000 0.026 0.000 1.312 155 I HN 0.266 nan 8.210 nan 0.000 0.493 156 N N 2.162 120.881 118.700 0.032 0.000 2.069 156 N HA -0.230 4.509 4.740 -0.002 0.000 0.191 156 N C 2.061 177.593 175.510 0.036 0.000 1.031 156 N CA 1.601 54.673 53.050 0.036 0.000 0.852 156 N CB 0.016 38.523 38.487 0.033 0.000 1.018 156 N HN 0.648 nan 8.380 nan 0.000 0.423 157 S N 0.710 116.429 115.700 0.031 0.000 2.407 157 S HA -0.234 4.235 4.470 -0.002 0.000 0.235 157 S C 1.525 176.145 174.600 0.033 0.000 1.036 157 S CA 1.255 59.472 58.200 0.028 0.000 1.013 157 S CB -0.221 62.993 63.200 0.023 0.000 0.820 157 S HN 0.424 nan 8.310 nan 0.000 0.476 158 Q N 0.079 119.903 119.800 0.041 0.000 2.171 158 Q HA 0.326 4.665 4.340 -0.002 0.000 0.218 158 Q C -0.699 175.345 176.000 0.073 0.000 0.822 158 Q CA -0.340 55.493 55.803 0.051 0.000 0.987 158 Q CB 0.363 29.130 28.738 0.049 0.000 1.144 158 Q HN 0.474 nan 8.270 nan 0.000 0.494 159 K N 1.411 121.857 120.400 0.077 0.000 3.278 159 K HA -0.198 4.121 4.320 -0.002 0.000 0.270 159 K C -0.362 176.349 176.600 0.185 0.000 0.955 159 K CA 0.669 57.030 56.287 0.123 0.000 0.723 159 K CB -1.885 30.684 32.500 0.115 0.000 1.382 159 K HN 0.466 nan 8.250 nan 0.000 0.461 160 I N -3.398 117.225 120.570 0.087 0.000 3.174 160 I HA 0.638 4.807 4.170 -0.002 0.000 0.313 160 I C -0.442 175.598 176.117 -0.129 0.000 1.155 160 I CA -1.603 59.718 61.300 0.034 0.000 0.977 160 I CB 1.816 39.874 38.000 0.098 0.000 1.248 160 I HN -0.112 nan 8.210 nan 0.000 0.453 161 L N 1.845 122.955 121.223 -0.187 0.000 2.333 161 L HA 0.621 4.960 4.340 -0.002 0.000 0.269 161 L C -0.509 176.449 176.870 0.147 0.000 1.010 161 L CA -0.769 54.008 54.840 -0.105 0.000 0.818 161 L CB 2.039 43.921 42.059 -0.294 0.000 1.306 161 L HN 0.614 nan 8.230 nan 0.000 0.430 162 K N 0.423 120.910 120.400 0.145 0.000 2.345 162 K HA 0.652 4.971 4.320 -0.002 0.000 0.255 162 K C -0.650 176.083 176.600 0.222 0.000 0.934 162 K CA -0.460 55.918 56.287 0.153 0.000 0.801 162 K CB 2.107 34.652 32.500 0.075 0.000 1.137 162 K HN 0.779 nan 8.250 nan 0.000 0.424 163 G N 1.771 110.732 108.800 0.268 0.000 2.416 163 G HA2 0.344 4.303 3.960 -0.002 0.000 0.329 163 G HA3 0.344 4.303 3.960 -0.002 0.000 0.329 163 G C -1.503 173.505 174.900 0.180 0.000 1.173 163 G CA -0.269 45.018 45.100 0.313 0.000 0.929 163 G HN 0.609 nan 8.290 nan 0.000 0.475 164 D N 0.223 120.718 120.400 0.159 0.000 2.602 164 D HA 0.423 5.062 4.640 -0.002 0.000 0.245 164 D C -1.364 174.996 176.300 0.099 0.000 1.325 164 D CA -0.433 53.635 54.000 0.113 0.000 0.952 164 D CB 1.743 42.589 40.800 0.077 0.000 1.317 164 D HN 0.367 nan 8.370 nan 0.000 0.577 165 V N 2.970 122.921 119.914 0.061 0.000 2.733 165 V HA 0.584 4.703 4.120 -0.002 0.000 0.306 165 V C -1.114 174.880 176.094 -0.166 0.000 1.084 165 V CA -0.571 61.708 62.300 -0.034 0.000 0.905 165 V CB 2.072 33.857 31.823 -0.064 0.000 1.010 165 V HN 0.565 nan 8.190 nan 0.000 0.424 166 S N 8.139 123.755 115.700 -0.139 0.000 2.411 166 S HA 0.603 5.072 4.470 -0.002 0.000 0.294 166 S C -0.214 174.227 174.600 -0.265 0.000 1.115 166 S CA -0.647 57.434 58.200 -0.198 0.000 1.071 166 S CB 0.085 63.241 63.200 -0.072 0.000 0.967 166 S HN 0.648 nan 8.310 nan 0.000 0.488 167 M N 4.222 123.520 119.600 -0.504 0.000 2.528 167 M HA 0.450 4.929 4.480 -0.002 0.000 0.318 167 M C -1.399 174.728 176.300 -0.288 0.000 1.195 167 M CA -0.384 54.665 55.300 -0.418 0.000 1.000 167 M CB 1.213 33.227 32.600 -0.977 0.000 1.615 167 M HN 0.604 nan 8.290 nan 0.000 0.469 168 Y N 0.995 121.384 120.300 0.150 0.000 2.354 168 Y HA 0.488 5.037 4.550 -0.001 0.000 0.330 168 Y C -0.585 175.421 175.900 0.176 0.000 1.011 168 Y CA -0.517 57.676 58.100 0.154 0.000 1.099 168 Y CB 1.631 40.128 38.460 0.062 0.000 1.179 168 Y HN 0.497 nan 8.280 nan 0.000 0.442 169 L N 4.862 126.156 121.223 0.119 0.000 2.275 169 L HA 0.448 4.787 4.340 -0.002 0.000 0.288 169 L C -0.563 176.296 176.870 -0.018 0.000 1.046 169 L CA -0.596 54.120 54.840 -0.208 0.000 0.805 169 L CB 0.832 42.644 42.059 -0.411 0.000 1.193 169 L HN 0.549 nan 8.230 nan 0.000 0.426 170 L N 4.989 126.174 121.223 -0.063 0.000 2.349 170 L HA 0.348 4.688 4.340 -0.002 0.000 0.275 170 L C -0.048 176.779 176.870 -0.071 0.000 1.115 170 L CA -0.268 54.554 54.840 -0.030 0.000 0.820 170 L CB 0.833 42.873 42.059 -0.032 0.000 1.135 170 L HN 0.462 nan 8.230 nan 0.000 0.445 171 L N 2.334 123.529 121.223 -0.047 0.000 2.358 171 L HA 0.333 4.672 4.340 -0.002 0.000 0.268 171 L C 1.031 177.859 176.870 -0.070 0.000 1.032 171 L CA -0.867 53.927 54.840 -0.076 0.000 0.805 171 L CB 1.390 43.411 42.059 -0.064 0.000 1.253 171 L HN 0.517 nan 8.230 nan 0.000 0.452 172 K N 1.190 121.540 120.400 -0.084 0.000 2.020 172 K HA -0.217 4.102 4.320 -0.002 0.000 0.212 172 K C 1.344 177.912 176.600 -0.053 0.000 1.050 172 K CA 2.148 58.392 56.287 -0.071 0.000 0.929 172 K CB -0.287 32.166 32.500 -0.078 0.000 0.714 172 K HN 0.797 nan 8.250 nan 0.000 0.443 173 D N -1.929 118.442 120.400 -0.049 0.000 2.392 173 D HA 0.016 4.655 4.640 -0.002 0.000 0.228 173 D C 0.938 177.222 176.300 -0.028 0.000 1.003 173 D CA 0.933 54.911 54.000 -0.037 0.000 0.917 173 D CB 0.006 40.785 40.800 -0.034 0.000 0.890 173 D HN 0.301 nan 8.370 nan 0.000 0.532 174 G N -1.435 107.348 108.800 -0.029 0.000 2.159 174 G HA2 -0.113 3.846 3.960 -0.002 0.000 0.227 174 G HA3 -0.113 3.846 3.960 -0.002 0.000 0.227 174 G C 0.554 175.448 174.900 -0.009 0.000 0.986 174 G CA -0.130 44.958 45.100 -0.021 0.000 0.651 174 G HN 0.789 nan 8.290 nan 0.000 0.523 175 G N -0.785 108.013 108.800 -0.003 0.000 2.557 175 G HA2 0.694 4.653 3.960 -0.002 0.000 0.292 175 G HA3 0.694 4.653 3.960 -0.002 0.000 0.292 175 G C -0.029 174.901 174.900 0.051 0.000 1.237 175 G CA -0.723 44.390 45.100 0.022 0.000 0.978 175 G HN 0.456 nan 8.290 nan 0.000 0.498 176 R N -1.488 119.076 120.500 0.107 0.000 2.854 176 R HA 0.422 4.761 4.340 -0.002 0.000 0.271 176 R C -1.932 174.533 176.300 0.274 0.000 0.994 176 R CA -0.791 55.424 56.100 0.192 0.000 0.945 176 R CB 2.434 32.888 30.300 0.257 0.000 1.194 176 R HN 0.509 nan 8.270 nan 0.000 0.476 177 Y N 1.666 122.034 120.300 0.113 0.000 2.322 177 Y HA 0.367 4.916 4.550 -0.002 0.000 0.324 177 Y C -0.825 175.135 175.900 0.099 0.000 1.027 177 Y CA -0.949 57.208 58.100 0.096 0.000 1.179 177 Y CB 1.055 39.541 38.460 0.045 0.000 1.136 177 Y HN 0.429 nan 8.280 nan 0.000 0.449 178 R N 3.847 124.226 120.500 -0.201 0.000 2.490 178 R HA 0.648 4.987 4.340 -0.002 0.000 0.278 178 R C -1.153 174.901 176.300 -0.409 0.000 1.069 178 R CA -0.411 55.436 56.100 -0.420 0.000 1.080 178 R CB 1.216 31.257 30.300 -0.431 0.000 1.030 178 R HN 0.723 nan 8.270 nan 0.000 0.491 179 C N 1.490 120.541 119.300 -0.415 0.000 2.891 179 C HA 0.241 4.700 4.460 -0.002 0.000 0.342 179 C C -1.303 173.477 174.990 -0.349 0.000 1.126 179 C CA -0.569 58.184 59.018 -0.443 0.000 1.322 179 C CB 2.046 29.486 27.740 -0.500 0.000 1.763 179 C HN 0.647 nan 8.230 nan 0.000 0.491 180 Q N 3.404 123.094 119.800 -0.183 0.000 2.325 180 Q HA 0.509 4.848 4.340 -0.002 0.000 0.262 180 Q C -1.410 174.732 176.000 0.235 0.000 0.968 180 Q CA -0.324 55.444 55.803 -0.059 0.000 0.877 180 Q CB 1.249 29.957 28.738 -0.050 0.000 1.253 180 Q HN 0.681 nan 8.270 nan 0.000 0.448 181 F N 2.566 122.458 119.950 -0.096 0.000 2.405 181 F HA 0.323 4.849 4.527 -0.002 0.000 0.355 181 F C 0.316 176.126 175.800 0.016 0.000 1.121 181 F CA -1.011 56.998 58.000 0.015 0.000 1.112 181 F CB 1.043 40.016 39.000 -0.045 0.000 1.126 181 F HN 0.218 nan 8.300 nan 0.000 0.481 182 D N 2.893 123.396 120.400 0.171 0.000 2.471 182 D HA 0.346 4.985 4.640 -0.002 0.000 0.245 182 D C -0.454 175.861 176.300 0.025 0.000 1.116 182 D CA -0.064 53.985 54.000 0.082 0.000 0.853 182 D CB 2.077 42.903 40.800 0.044 0.000 1.123 182 D HN 0.351 nan 8.370 nan 0.000 0.540 183 T N 1.637 116.188 114.554 -0.005 0.000 2.907 183 T HA 0.527 4.876 4.350 -0.002 0.000 0.292 183 T C -0.064 174.506 174.700 -0.217 0.000 1.043 183 T CA -0.695 61.313 62.100 -0.153 0.000 1.003 183 T CB 1.900 70.541 68.868 -0.378 0.000 1.084 183 T HN 0.158 nan 8.240 nan 0.000 0.483 184 I N 2.499 122.930 120.570 -0.231 0.000 2.447 184 I HA 0.360 4.529 4.170 -0.002 0.000 0.287 184 I C -1.226 174.822 176.117 -0.116 0.000 1.023 184 I CA -1.083 60.158 61.300 -0.098 0.000 1.083 184 I CB 1.306 39.340 38.000 0.056 0.000 1.245 184 I HN 0.696 nan 8.210 nan 0.000 0.434 185 Y N 5.191 125.634 120.300 0.238 0.000 2.331 185 Y HA 0.472 5.021 4.550 -0.001 0.000 0.338 185 Y C 0.219 176.299 175.900 0.299 0.000 0.992 185 Y CA -0.661 57.659 58.100 0.367 0.000 1.121 185 Y CB 1.468 40.137 38.460 0.349 0.000 1.184 185 Y HN 0.311 nan 8.280 nan 0.000 0.469 186 K N 2.542 123.285 120.400 0.571 0.000 2.502 186 K HA 0.720 5.039 4.320 -0.002 0.000 0.254 186 K C -0.743 176.150 176.600 0.487 0.000 0.947 186 K CA -0.835 55.724 56.287 0.454 0.000 0.834 186 K CB 2.015 34.694 32.500 0.298 0.000 1.112 186 K HN 0.730 nan 8.250 nan 0.000 0.427 187 A N 2.594 125.655 122.820 0.402 0.000 2.407 187 A HA 0.110 4.429 4.320 -0.002 0.000 0.248 187 A C 0.734 178.395 177.584 0.129 0.000 1.082 187 A CA -0.126 51.999 52.037 0.147 0.000 0.785 187 A CB 0.347 19.163 19.000 -0.308 0.000 1.020 187 A HN 0.848 nan 8.150 nan 0.000 0.489 188 K N -0.068 120.401 120.400 0.115 0.000 2.211 188 K HA -0.038 4.282 4.320 -0.002 0.000 0.203 188 K C 0.593 177.218 176.600 0.042 0.000 1.050 188 K CA 1.590 57.926 56.287 0.082 0.000 0.945 188 K CB -0.107 32.439 32.500 0.078 0.000 0.732 188 K HN 0.901 nan 8.250 nan 0.000 0.451 189 T N -1.552 113.006 114.554 0.007 0.000 2.887 189 T HA 0.225 4.574 4.350 -0.002 0.000 0.288 189 T C -0.534 174.144 174.700 -0.036 0.000 1.021 189 T CA -1.092 61.003 62.100 -0.008 0.000 1.000 189 T CB 2.051 70.913 68.868 -0.010 0.000 1.034 189 T HN -0.053 nan 8.240 nan 0.000 0.467 190 E N 2.709 122.898 120.200 -0.018 0.000 2.905 190 E HA 0.112 4.462 4.350 -0.002 0.000 0.240 190 E C -2.197 174.368 176.600 -0.059 0.000 0.990 190 E CA -0.715 55.673 56.400 -0.020 0.000 0.954 190 E CB -0.383 29.314 29.700 -0.006 0.000 0.908 190 E HN 0.405 nan 8.360 nan 0.000 0.532 191 P HA -0.003 nan 4.420 nan 0.000 0.268 191 P C -0.296 176.957 177.300 -0.078 0.000 1.205 191 P CA 0.114 63.124 63.100 -0.150 0.000 0.771 191 P CB 0.759 32.372 31.700 -0.146 0.000 0.858 192 K N 1.098 121.447 120.400 -0.086 0.000 2.352 192 K HA 0.080 4.399 4.320 -0.002 0.000 0.194 192 K C 0.145 176.722 176.600 -0.038 0.000 1.038 192 K CA 0.623 56.883 56.287 -0.046 0.000 1.023 192 K CB 0.408 32.888 32.500 -0.034 0.000 0.840 192 K HN 0.591 nan 8.250 nan 0.000 0.519 193 E N 0.207 120.375 120.200 -0.054 0.000 2.356 193 E HA 0.358 4.707 4.350 -0.002 0.000 0.275 193 E C -1.029 175.565 176.600 -0.010 0.000 0.904 193 E CA -0.722 55.658 56.400 -0.034 0.000 0.757 193 E CB 1.943 31.613 29.700 -0.050 0.000 1.232 193 E HN -0.173 nan 8.360 nan 0.000 0.442 194 M N 2.442 122.051 119.600 0.015 0.000 2.393 194 M HA 0.440 4.919 4.480 -0.002 0.000 0.316 194 M C -2.553 173.759 176.300 0.020 0.000 1.087 194 M CA -2.574 52.759 55.300 0.055 0.000 0.937 194 M CB 1.367 34.001 32.600 0.056 0.000 1.668 194 M HN 0.414 nan 8.290 nan 0.000 0.438 195 P HA 0.383 nan 4.420 nan 0.000 0.278 195 P C -1.071 176.248 177.300 0.031 0.000 1.258 195 P CA -0.379 62.720 63.100 -0.001 0.000 0.811 195 P CB 1.063 32.763 31.700 -0.000 0.000 1.063 196 D N -0.314 120.086 120.400 0.000 0.000 2.388 196 D HA 0.162 4.801 4.640 -0.002 0.000 0.254 196 D C 0.113 176.429 176.300 0.026 0.000 1.111 196 D CA -0.203 53.791 54.000 -0.009 0.000 0.993 196 D CB 0.180 40.912 40.800 -0.114 0.000 1.118 196 D HN 0.414 nan 8.370 nan 0.000 0.502 197 W N 2.021 123.336 121.300 0.025 0.000 2.253 197 W HA 0.146 4.805 4.660 -0.002 0.000 0.348 197 W C -0.359 176.152 176.519 -0.013 0.000 1.267 197 W CA 0.055 57.368 57.345 -0.053 0.000 1.298 197 W CB -0.321 29.062 29.460 -0.129 0.000 1.181 197 W HN 0.452 nan 8.180 nan 0.000 0.585 198 H N 0.151 119.153 119.070 -0.114 0.000 2.967 198 H HA 0.510 5.065 4.556 -0.001 0.000 0.318 198 H C -1.961 173.319 175.328 -0.080 0.000 1.375 198 H CA -1.326 54.479 56.048 -0.404 0.000 1.132 198 H CB 0.541 30.124 29.762 -0.298 0.000 1.848 198 H HN 0.462 nan 8.280 nan 0.000 0.524 199 F N 0.115 120.150 119.950 0.141 0.000 2.440 199 F HA 0.617 5.143 4.527 -0.002 0.000 0.328 199 F C 0.431 176.235 175.800 0.006 0.000 1.070 199 F CA -0.944 57.109 58.000 0.089 0.000 1.011 199 F CB 1.755 40.815 39.000 0.099 0.000 1.226 199 F HN 0.226 nan 8.300 nan 0.000 0.491 200 I N 1.956 122.630 120.570 0.173 0.000 2.529 200 I HA 0.174 4.344 4.170 -0.002 0.000 0.284 200 I C -0.952 175.012 176.117 -0.255 0.000 1.088 200 I CA -0.567 60.667 61.300 -0.110 0.000 1.062 200 I CB 1.860 39.758 38.000 -0.169 0.000 1.218 200 I HN 0.529 nan 8.210 nan 0.000 0.442 201 Q N 5.210 124.842 119.800 -0.280 0.000 2.235 201 Q HA 0.469 4.808 4.340 -0.002 0.000 0.250 201 Q C -0.979 174.798 176.000 -0.371 0.000 0.909 201 Q CA -0.453 55.208 55.803 -0.236 0.000 0.910 201 Q CB 1.833 30.475 28.738 -0.160 0.000 1.223 201 Q HN 0.517 nan 8.270 nan 0.000 0.432 202 H N 1.099 120.136 119.070 -0.056 0.000 2.821 202 H HA 0.461 5.016 4.556 -0.002 0.000 0.373 202 H C -1.006 174.305 175.328 -0.028 0.000 1.165 202 H CA -0.767 55.258 56.048 -0.037 0.000 1.154 202 H CB 2.144 31.884 29.762 -0.036 0.000 1.765 202 H HN 0.367 nan 8.280 nan 0.000 0.549 203 K N 2.156 122.639 120.400 0.138 0.000 2.637 203 K HA 0.297 4.617 4.320 -0.002 0.000 0.248 203 K C -1.833 174.824 176.600 0.096 0.000 0.971 203 K CA -0.669 55.672 56.287 0.090 0.000 0.858 203 K CB 1.450 33.984 32.500 0.056 0.000 1.170 203 K HN 0.263 nan 8.250 nan 0.000 0.443 204 L N 4.559 125.841 121.223 0.098 0.000 2.372 204 L HA 0.497 4.836 4.340 -0.002 0.000 0.273 204 L C -1.491 175.450 176.870 0.119 0.000 0.989 204 L CA -0.262 54.636 54.840 0.097 0.000 0.841 204 L CB 1.280 43.402 42.059 0.106 0.000 1.225 204 L HN 0.560 nan 8.230 nan 0.000 0.414 205 N N 3.966 122.708 118.700 0.070 0.000 2.417 205 N HA 0.515 5.254 4.740 -0.002 0.000 0.300 205 N C -1.159 174.392 175.510 0.069 0.000 1.102 205 N CA -0.620 52.468 53.050 0.063 0.000 0.886 205 N CB 2.558 41.064 38.487 0.032 0.000 1.203 205 N HN 0.539 nan 8.380 nan 0.000 0.496 206 R N 0.878 121.413 120.500 0.058 0.000 2.534 206 R HA 0.262 4.601 4.340 -0.002 0.000 0.301 206 R C -1.108 175.216 176.300 0.040 0.000 0.961 206 R CA -0.467 55.671 56.100 0.064 0.000 0.871 206 R CB 1.317 31.614 30.300 -0.005 0.000 1.170 206 R HN 0.550 nan 8.270 nan 0.000 0.446 207 E N 4.066 124.319 120.200 0.089 0.000 2.235 207 E HA 0.061 4.410 4.350 -0.002 0.000 0.252 207 E C -1.394 175.275 176.600 0.114 0.000 0.886 207 E CA -0.589 55.852 56.400 0.069 0.000 0.767 207 E CB 1.223 30.962 29.700 0.065 0.000 1.205 207 E HN 0.635 nan 8.360 nan 0.000 0.421 208 D N 3.660 124.099 120.400 0.065 0.000 2.389 208 D HA 0.060 4.699 4.640 -0.002 0.000 0.247 208 D C -0.096 176.255 176.300 0.084 0.000 1.128 208 D CA 0.162 54.221 54.000 0.098 0.000 0.884 208 D CB 0.749 41.546 40.800 -0.005 0.000 1.194 208 D HN 0.426 nan 8.370 nan 0.000 0.441 209 R N 1.694 122.261 120.500 0.111 0.000 2.661 209 R HA 0.178 4.517 4.340 -0.002 0.000 0.429 209 R C -0.306 176.026 176.300 0.053 0.000 1.044 209 R CA -0.385 55.752 56.100 0.062 0.000 1.065 209 R CB 0.640 30.970 30.300 0.050 0.000 1.377 209 R HN 0.210 nan 8.270 nan 0.000 0.600 210 S N 0.428 116.163 115.700 0.059 0.000 2.614 210 S HA 0.230 4.699 4.470 -0.002 0.000 0.265 210 S C -0.054 174.558 174.600 0.020 0.000 1.303 210 S CA -0.409 57.818 58.200 0.045 0.000 1.000 210 S CB 0.969 64.198 63.200 0.049 0.000 0.935 210 S HN 0.417 nan 8.310 nan 0.000 0.551 211 D N -0.997 119.412 120.400 0.014 0.000 2.867 211 D HA 0.628 5.267 4.640 -0.002 0.000 0.308 211 D C 0.538 176.840 176.300 0.003 0.000 1.202 211 D CA -0.544 53.459 54.000 0.006 0.000 1.035 211 D CB 0.098 40.901 40.800 0.006 0.000 1.427 211 D HN 0.361 nan 8.370 nan 0.000 0.570 212 A N -0.727 122.094 122.820 0.001 0.000 2.015 212 A HA -0.087 4.232 4.320 -0.002 0.000 0.219 212 A C 1.692 179.278 177.584 0.004 0.000 1.163 212 A CA 1.283 53.320 52.037 -0.000 0.000 0.646 212 A CB -0.618 18.381 19.000 -0.001 0.000 0.806 212 A HN 0.453 nan 8.150 nan 0.000 0.448 213 K N -0.901 119.503 120.400 0.007 0.000 2.063 213 K HA 0.069 4.388 4.320 -0.002 0.000 0.204 213 K C -0.247 176.361 176.600 0.015 0.000 1.039 213 K CA 0.838 57.131 56.287 0.010 0.000 0.957 213 K CB -0.042 32.464 32.500 0.010 0.000 0.764 213 K HN 0.407 nan 8.250 nan 0.000 0.447 214 N N 0.591 119.300 118.700 0.015 0.000 2.265 214 N HA 0.112 4.851 4.740 -0.002 0.000 0.300 214 N C -1.581 173.947 175.510 0.029 0.000 1.148 214 N CA -0.623 52.440 53.050 0.021 0.000 0.772 214 N CB 1.945 40.441 38.487 0.015 0.000 1.434 214 N HN -0.000 nan 8.380 nan 0.000 0.481 215 Q N 1.668 121.495 119.800 0.046 0.000 2.303 215 Q HA 0.405 4.744 4.340 -0.002 0.000 0.257 215 Q C -1.291 174.777 176.000 0.113 0.000 0.941 215 Q CA -0.444 55.412 55.803 0.089 0.000 0.931 215 Q CB 0.483 29.279 28.738 0.097 0.000 1.215 215 Q HN 0.646 nan 8.270 nan 0.000 0.437 216 K N 2.452 122.945 120.400 0.154 0.000 2.568 216 K HA 0.621 4.940 4.320 -0.002 0.000 0.273 216 K C -1.656 175.072 176.600 0.212 0.000 0.951 216 K CA -0.987 55.324 56.287 0.041 0.000 0.854 216 K CB 1.162 33.617 32.500 -0.076 0.000 1.424 216 K HN 0.622 nan 8.250 nan 0.000 0.427 217 W N 0.099 121.348 121.300 -0.085 0.000 3.025 217 W HA 0.469 5.128 4.660 -0.002 0.000 0.343 217 W C -1.741 174.718 176.519 -0.100 0.000 1.246 217 W CA -0.873 56.422 57.345 -0.084 0.000 1.178 217 W CB 1.128 30.536 29.460 -0.087 0.000 1.463 217 W HN 0.774 nan 8.180 nan 0.000 0.578 218 Q N 1.589 121.478 119.800 0.150 0.000 2.345 218 Q HA 0.721 5.060 4.340 -0.002 0.000 0.268 218 Q C -1.642 174.427 176.000 0.116 0.000 1.054 218 Q CA -0.818 55.001 55.803 0.027 0.000 0.835 218 Q CB 2.028 30.790 28.738 0.040 0.000 1.339 218 Q HN 0.746 nan 8.270 nan 0.000 0.447 219 L N 4.046 125.272 121.223 0.004 0.000 2.381 219 L HA 0.627 4.966 4.340 -0.002 0.000 0.268 219 L C -0.797 176.020 176.870 -0.088 0.000 0.997 219 L CA -0.930 53.918 54.840 0.013 0.000 0.818 219 L CB 2.125 44.183 42.059 -0.001 0.000 1.310 219 L HN 0.644 nan 8.230 nan 0.000 0.416 220 I N 2.027 122.532 120.570 -0.108 0.000 2.478 220 I HA 0.366 4.535 4.170 -0.002 0.000 0.287 220 I C -0.637 175.364 176.117 -0.193 0.000 1.042 220 I CA -0.338 60.797 61.300 -0.276 0.000 1.067 220 I CB 2.354 40.177 38.000 -0.296 0.000 1.233 220 I HN 0.617 nan 8.210 nan 0.000 0.431 221 E N 5.626 125.684 120.200 -0.237 0.000 2.256 221 E HA 0.465 4.814 4.350 -0.002 0.000 0.267 221 E C -1.666 174.908 176.600 -0.043 0.000 0.892 221 E CA -0.720 55.631 56.400 -0.082 0.000 0.775 221 E CB 2.482 32.163 29.700 -0.031 0.000 1.207 221 E HN 0.663 nan 8.360 nan 0.000 0.420 222 H N 0.902 119.949 119.070 -0.039 0.000 2.934 222 H HA 0.627 5.182 4.556 -0.002 0.000 0.340 222 H C -1.805 173.525 175.328 0.003 0.000 1.008 222 H CA -0.649 55.388 56.048 -0.019 0.000 1.317 222 H CB 1.606 31.349 29.762 -0.031 0.000 1.670 222 H HN 0.524 nan 8.280 nan 0.000 0.516 223 A N 5.367 128.321 122.820 0.223 0.000 2.449 223 A HA 0.614 4.933 4.320 -0.002 0.000 0.302 223 A C -1.562 175.988 177.584 -0.056 0.000 1.048 223 A CA -0.681 51.339 52.037 -0.029 0.000 0.708 223 A CB 1.360 20.334 19.000 -0.042 0.000 1.274 223 A HN 0.666 nan 8.150 nan 0.000 0.410 224 I N 1.273 121.726 120.570 -0.196 0.000 2.619 224 I HA 0.726 4.895 4.170 -0.002 0.000 0.292 224 I C -0.122 175.838 176.117 -0.261 0.000 1.100 224 I CA -0.717 60.474 61.300 -0.183 0.000 1.043 224 I CB 1.898 39.804 38.000 -0.156 0.000 1.239 224 I HN 0.879 nan 8.210 nan 0.000 0.420 225 A N 4.880 127.475 122.820 -0.376 0.000 2.295 225 A HA 0.911 5.230 4.320 -0.002 0.000 0.318 225 A C -0.440 176.997 177.584 -0.245 0.000 1.134 225 A CA 0.224 51.987 52.037 -0.456 0.000 0.827 225 A CB 1.018 19.258 19.000 -1.268 0.000 1.136 225 A HN 1.002 nan 8.150 nan 0.000 0.493 226 S N 0.800 116.435 115.700 -0.109 0.000 2.627 226 S HA 0.620 5.089 4.470 -0.002 0.000 0.268 226 S C -0.874 173.720 174.600 -0.011 0.000 1.130 226 S CA -1.038 57.133 58.200 -0.048 0.000 0.819 226 S CB 0.821 64.024 63.200 0.005 0.000 1.100 226 S HN 0.784 nan 8.310 nan 0.000 0.465 227 R N 0.528 120.988 120.500 -0.066 0.000 2.740 227 R HA 0.633 4.972 4.340 -0.002 0.000 0.223 227 R C 0.602 176.981 176.300 0.130 0.000 1.362 227 R CA -0.668 55.316 56.100 -0.193 0.000 1.069 227 R CB 0.637 30.761 30.300 -0.294 0.000 1.739 227 R HN 0.839 nan 8.270 nan 0.000 0.533 228 S N -0.139 115.687 115.700 0.210 0.000 2.558 228 S HA 0.031 4.500 4.470 -0.002 0.000 0.287 228 S C 0.964 175.687 174.600 0.206 0.000 1.321 228 S CA 0.376 58.799 58.200 0.372 0.000 1.048 228 S CB 0.630 64.040 63.200 0.350 0.000 0.844 228 S HN 0.580 nan 8.310 nan 0.000 0.512 229 A N 4.325 127.253 122.820 0.181 0.000 2.275 229 A HA 0.352 4.671 4.320 -0.002 0.000 0.212 229 A C 0.365 177.995 177.584 0.076 0.000 1.201 229 A CA -0.005 52.088 52.037 0.094 0.000 0.843 229 A CB -0.278 18.755 19.000 0.056 0.000 0.873 229 A HN 0.709 nan 8.150 nan 0.000 0.492 230 L N 1.210 122.493 121.223 0.099 0.000 2.275 230 L HA 0.408 4.747 4.340 -0.002 0.000 0.288 230 L C -1.804 175.108 176.870 0.071 0.000 1.046 230 L CA -1.811 53.075 54.840 0.077 0.000 0.805 230 L CB 0.370 42.479 42.059 0.084 0.000 1.193 230 L HN 0.074 nan 8.230 nan 0.000 0.426 231 P HA 0.000 nan 4.420 nan 0.000 0.216 231 P CA 0.000 63.125 63.100 0.041 0.000 0.800 231 P CB 0.000 31.718 31.700 0.030 0.000 0.726